*HEADER LIPID BINDING PROTEIN 26-MAY-10 SMS20124 *TITLE STRUCTURE AND LIPID INTERACTIONS OF AN ANTI-ATHEROGENIC APOLIPOPROTEIN *TITLE 2 J PEPTIDE USING SOLUTION NMR *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: CLUSTERIN BETA CHAIN; *COMPND 3 CHAIN: A; *COMPND 4 FRAGMENT: UNP RESIDUES 135-144; *COMPND 5 SYNONYM: APOLIPOPROTEIN J, COMPLEMENT-ASSOCIATED PROTEIN SP-40,40, *COMPND 6 COMPLEMENT CYTOLYSIS INHIBITOR, CLI, NA1/NA2, APO-J, APOJALPHA, *COMPND 7 COMPLEMENT CYTOLYSIS INHIBITOR A CHAIN; *COMPND 8 ENGINEERED: YES *SOURCE MOL_ID: 1; *SOURCE 2 SYNTHETIC: YES; *SOURCE 3 ORGANISM_SCIENTIFIC: HOMO SAPIENS; *SOURCE 4 ORGANISM_COMMON: HUMAN; *SOURCE 5 ORGANISM_TAXID: 9606; *SOURCE 6 OTHER_DETAILS: CHEMICAL SYNTHESIS *KEYWDS APOLIPOPROTEIN J, AMPHIPATHIC HELIX, MICELLES, DODECYLPHOSPHOCHOLINE, *KEYWDS 2 LIPID BINDING PROTEIN *EXPDTA SOLUTION NMR *NUMMDL 101 *AUTHOR V.K.MISHRA set message=off echo=off end !CaH(i)-NH(i+1) assign (resid 2 and name HA )(resid 3 and name HN ) 4.0 2.0 0.0 assign (resid 3 and name HA )(resid 4 and name HN ) 4.0 2.0 0.0 assign (resid 4 and name HA )(resid 5 and name HN ) 4.0 2.0 0.0 assign (resid 5 and name HA )(resid 6 and name HN ) 4.0 2.0 0.0 assign (resid 6 and name HA )(resid 7 and name HN ) 4.0 2.0 0.0 assign (resid 7 and name HA )(resid 8 and name HN ) 4.0 2.0 0.0 assign (resid 8 and name HA )(resid 9 and name HN ) 4.0 2.0 0.0 assign (resid 9 and name HA )(resid 10 and name HN ) 4.0 2.0 0.0 assign (resid 10 and name HA )(resid 11 and name HN ) 4.0 2.0 0.0 !NH(i)-NH(i+1) assign (resid 2 and name HN )(resid 3 and name HN ) 2.5 0.5 0.0 assign (resid 3 and name HN )(resid 4 and name HN ) 2.5 0.5 0.0 assign (resid 4 and name HN )(resid 5 and name HN ) 2.5 0.5 0.0 assign (resid 5 and name HN )(resid 6 and name HN ) 3.0 1.0 0.0 assign (resid 6 and name HN )(resid 7 and name HN ) 3.0 1.0 0.0 assign (resid 7 and name HN )(resid 8 and name HN ) 3.0 1.0 0.0 assign (resid 8 and name HN )(resid 9 and name HN ) 2.5 0.5 0.0 assign (resid 9 and name HN )(resid 10 and name HN ) 2.5 0.5 0.0 assign (resid 10 and name HN )(resid 11 and name HN ) 2.5 0.5 0.0 !NH(i)-NH(i+2) assign (resid 4 and name HN )(resid 6 and name HN ) 4.0 2.0 0.0 assign (resid 7 and name HN )(resid 9 and name HN ) 4.0 2.0 0.0 assign (resid 8 and name HN )(resid 10 and name HN ) 4.0 2.0 0.0 assign (resid 9 and name HN )(resid 11 and name HN ) 4.0 2.0 0.0 !CaH(i)-NH(i+2) assign (resid 2 and name HA )(resid 4 and name HN ) 4.0 2.0 0.0 assign (resid 4 and name HA )(resid 6 and name HN ) 4.0 2.0 0.0 assign (resid 7 and name HA )(resid 9 and name HN ) 4.0 2.0 0.0 assign (resid 8 and name HA )(resid 10 and name HN ) 4.0 2.0 0.0 assign (resid 9 and name HA )(resid 11 and name HN ) 4.0 2.0 0.0 !CaH(i)-NH(i+3) assign (resid 2 and name HA )(resid 5 and name HN ) 3.5 1.5 0.0 assign (resid 7 and name HA )(resid 10 and name HN ) 3.5 1.5 0.0 assign (resid 8 and name HA )(resid 11 and name HN ) 3.5 1.5 0.0 ! CbH(i)-NH(i+1) assign (resid 2 and name HB# )(resid 3 and name HN ) 4.0 2.0 0.0 assign (resid 3 and name HB# )(resid 4 and name HN ) 4.0 2.0 0.0 assign (resid 7 and name HB# )(resid 8 and name HN ) 4.0 2.0 0.0 assign (resid 9 and name HB# )(resid 10 and name HN ) 4.0 2.0 0.0 assign (resid 10 and name HB# )(resid 11 and name HN ) 4.0 2.0 0.0 !CaH(i)-CbH(i+3) assign (resid 2 and name HA )(resid 5 and name HB# ) 5.0 3.0 0.0 assign (resid 3 and name HA )(resid 6 and name HB# ) 5.0 3.0 0.0 assign (resid 4 and name HA )(resid 7 and name HB# ) 5.0 3.0 0.0 assign (resid 5 and name HA )(resid 8 and name HB# ) 5.0 3.0 0.0 assign (resid 6 and name HA )(resid 9 and name HB# ) 5.0 3.0 0.0 assign (resid 7 and name HA )(resid 10 and name HB# ) 5.0 3.0 0.0 assign (resid 8 and name HA )(resid 11 and name HB# ) 5.0 3.0 0.0 !Other NOEs assign (resid 1 and name HA# )(resid 2 and name HN ) 6.0 4.0 0.0 assign (resid 1 and name HA# )(resid 3 and name HN ) 6.0 4.0 0.0 assign (resid 1 and name HA# )(resid 4 and name HN ) 6.0 4.0 0.0 assign (resid 1 and name HA# )(resid 5 and name HN ) 6.0 4.0 0.0 assign (resid 2 and name HD# )(resid 5 and name HN ) 6.0 2.0 0.0 assign (resid 3 and name HG# )(resid 4 and name HN ) 6.0 4.0 0.0 assign (resid 6 and name HN )(resid 7 and name HG# ) 6.0 4.0 0.0 assign (resid 10 and name HN )(resid 11 and name HG# ) 6.0 4.0 0.0 !Hbonds assign (resid 1 and name O )(resid 5 and name HN ) 2.0 0.2 0.0 assign (resid 2 and name O )(resid 6 and name HN ) 2.1 0.2 0.0 assign (resid 3 and name O )(resid 7 and name HN ) 2.0 0.2 0.0 assign (resid 4 and name O )(resid 8 and name HN ) 2.1 0.2 0.0 assign (resid 5 and name O )(resid 9 and name HN ) 2.1 0.2 0.0 assign (resid 6 and name O )(resid 10 and name HN ) 2.1 0.2 0.0 assign (resid 7 and name O )(resid 11 and name HN ) 2.1 0.2 0.0 !Intraresidue NOEs assign (resid 2 and name HN )(resid 2 and name HA ) 2.8 0.8 0.0 assign (resid 2 and name HN )(resid 2 and name HB# ) 3.9 1.9 0.0 assign (resid 2 and name HN )(resid 2 and name HG ) 5.3 3.3 0.0 assign (resid 2 and name HN )(resid 2 and name HD# ) 5.6 3.6 0.0 assign (resid 2 and name HA )(resid 2 and name HB# ) 3.6 1.6 0.0 assign (resid 3 and name HN )(resid 3 and name HA ) 2.8 0.8 0.0 assign (resid 3 and name HN )(resid 3 and name HB ) 3.9 1.9 0.0 assign (resid 3 and name HN )(resid 3 and name HG# ) 6.3 4.3 0.0 assign (resid 3 and name HA )(resid 3 and name HB ) 2.6 0.6 0.0 assign (resid 4 and name HN )(resid 4 and name HA# ) 3.8 1.8 0.0 assign (resid 5 and name HN )(resid 5 and name HA ) 2.8 0.8 0.0 assign (resid 5 and name HN )(resid 5 and name HB# ) 3.9 1.9 0.0 assign (resid 5 and name HA )(resid 5 and name HB# ) 3.6 1.6 0.0 assign (resid 6 and name HN )(resid 6 and name HA ) 2.8 0.8 0.0 assign (resid 6 and name HN )(resid 6 and name HB# ) 3.9 1.9 0.0 assign (resid 6 and name HA )(resid 6 and name HB# ) 3.6 1.6 0.0 assign (resid 7 and name HN )(resid 7 and name HA ) 2.8 0.8 0.0 assign (resid 7 and name HN )(resid 7 and name HB# ) 3.9 1.9 0.0 assign (resid 7 and name HN )(resid 7 and name HG ) 5.3 3.3 0.0 assign (resid 7 and name HN )(resid 7 and name HD# ) 5.6 3.6 0.0 assign (resid 7 and name HA )(resid 7 and name HB# ) 3.6 1.6 0.0 assign (resid 8 and name HN )(resid 8 and name HA ) 2.8 0.8 0.0 assign (resid 8 and name HN )(resid 8 and name HB# ) 3.9 1.9 0.0 assign (resid 8 and name HN )(resid 8 and name HG# ) 5.2 3.2 0.0 assign (resid 8 and name HA )(resid 8 and name HB# ) 2.6 0.6 0.0 assign (resid 9 and name HN )(resid 9 and name HA ) 2.8 0.8 0.0 assign (resid 9 and name HN )(resid 9 and name HB# ) 3.9 1.9 0.0 assign (resid 9 and name HN )(resid 9 and name HG# ) 5.2 3.2 0.0 assign (resid 9 and name HA )(resid 9 and name HB# ) 2.6 0.6 0.0 assign (resid 10 and name HN )(resid 10 and name HA ) 2.8 0.8 0.0 assign (resid 10 and name HN )(resid 10 and name HB# ) 3.9 1.9 0.0 assign (resid 10 and name HA )(resid 10 and name HB# ) 2.6 0.6 0.0 assign (resid 10 and name HD# )(resid 10 and name HA ) 4.1 2.1 0.0 assign (resid 10 and name HD# )(resid 10 and name HB# ) 3.0 1.0 0.0 assign (resid 10 and name HZ )(resid 10 and name HA ) 7.1 5.1 0.0 assign (resid 10 and name HZ )(resid 10 and name HB# ) 8.4 6.4 0.0 assign (resid 11 and name HN )(resid 11 and name HA ) 2.8 0.8 0.0 assign (resid 11 and name HN )(resid 11 and name HB# ) 3.9 1.9 0.0 assign (resid 11 and name HN )(resid 11 and name HG ) 5.3 3.3 0.0 assign (resid 11 and name HN )(resid 11 and name HD# ) 5.6 3.6 0.0 assign (resid 11 and name HA )(resid 11 and name HB# ) 3.6 1.6 0.0 set message=on echo=on end set message=off echo=off end restraints dihedral reset !! !! Phi restraints: minimum deviation = 40 degrees !! 2 assign (resid 1 and name c ) (resid 2 and name n ) (resid 2 and name ca) (resid 2 and name c ) 1.0 -60.0 40.0 2 !! 3 assign (resid 2 and name c ) (resid 3 and name n ) (resid 3 and name ca) (resid 3 and name c ) 1.0 -60.0 40.0 2 !! 4 assign (resid 3 and name c ) (resid 4 and name n ) (resid 4 and name ca) (resid 4 and name c ) 1.0 -60.0 40.0 2 !! 5 assign (resid 4 and name c ) (resid 5 and name n ) (resid 5 and name ca) (resid 5 and name c ) 1.0 -60.0 40.0 2 !! 6 assign (resid 5 and name c ) (resid 6 and name n ) (resid 6 and name ca) (resid 6 and name c ) 1.0 -60.0 40.0 2 !! 7 assign (resid 6 and name c ) (resid 7 and name n ) (resid 7 and name ca) (resid 7 and name c ) 1.0 -60.0 40.0 2 !! 8 assign (resid 7 and name c ) (resid 8 and name n ) (resid 8 and name ca) (resid 8 and name c ) 1.0 -60.0 40.0 2 !! 9 assign (resid 8 and name c ) (resid 9 and name n ) (resid 9 and name ca) (resid 9 and name c ) 1.0 -60.0 40.0 2 !! 10 assign (resid 9 and name c ) (resid 10 and name n ) (resid 10 and name ca) (resid 10 and name c ) 1.0 -60.0 40.0 2 !! Psi restraints: minimum deviation = 40 degrees !! 2 assign (resid 2 and name n ) (resid 2 and name ca ) (resid 2 and name c ) (resid 3 and name n ) 1.0 -40.0 40.0 2 !! 3 assign (resid 3 and name n ) (resid 3 and name ca ) (resid 3 and name c ) (resid 4 and name n ) 1.0 -40.0 40.0 2 !! 4 assign (resid 4 and name n ) (resid 4 and name ca ) (resid 4 and name c ) (resid 5 and name n ) 1.0 -40.0 40.0 2 !! 5 assign (resid 5 and name n ) (resid 5 and name ca ) (resid 5 and name c ) (resid 6 and name n ) 1.0 -40.0 40.0 2 !! 6 assign (resid 6 and name n ) (resid 6 and name ca ) (resid 6 and name c ) (resid 7 and name n ) 1.0 -40.0 40.0 2 !! 7 assign (resid 7 and name n ) (resid 7 and name ca ) (resid 7 and name c ) (resid 8 and name n ) 1.0 -40.0 40.0 2 !! 8 assign (resid 8 and name n ) (resid 8 and name ca ) (resid 8 and name c ) (resid 9 and name n ) 1.0 -40.0 40.0 2 !! 9 assign (resid 9 and name n ) (resid 9 and name ca ) (resid 9 and name c ) (resid 10 and name n ) 1.0 -40.0 40.0 2 end set message=on echo=on end Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 ACE 1 HA2 ACE 1 -1.135 7.678 -3.809 2 H2 ACE 1 HA3 ACE 1 -0.027 7.305 -5.128 3 H3 ACE 1 HA1 ACE 1 0.538 7.244 -3.459 4 H LEU 2 HN LEU 2 -0.432 5.321 -5.981 5 HA LEU 2 HA LEU 2 -2.008 3.325 -4.603 6 HB2 LEU 2 HB2 LEU 2 -0.808 3.826 -7.213 7 HB3 LEU 2 HB1 LEU 2 -0.680 2.128 -6.755 8 HG LEU 2 HG LEU 2 -3.177 2.339 -6.087 9 HD11 LEU 2 HD11 LEU 2 -2.608 4.934 -7.404 10 HD12 LEU 2 HD12 LEU 2 -3.841 4.522 -6.213 11 HD13 LEU 2 HD13 LEU 2 -4.092 4.128 -7.915 12 HD21 LEU 2 HD21 LEU 2 -3.790 2.168 -8.627 13 HD22 LEU 2 HD22 LEU 2 -2.715 0.957 -7.930 14 HD23 LEU 2 HD23 LEU 2 -2.048 2.286 -8.880 15 H VAL 3 HN VAL 3 1.439 3.869 -5.069 16 HA VAL 3 HA VAL 3 2.279 1.256 -4.122 17 HB VAL 3 HB VAL 3 3.942 3.734 -3.836 18 HG11 VAL 3 HG11 VAL 3 5.448 2.078 -5.231 19 HG12 VAL 3 HG12 VAL 3 4.277 0.874 -4.689 20 HG13 VAL 3 HG13 VAL 3 5.202 1.799 -3.506 21 HG21 VAL 3 HG21 VAL 3 2.640 2.758 -6.354 22 HG22 VAL 3 HG22 VAL 3 4.294 3.364 -6.444 23 HG23 VAL 3 HG23 VAL 3 3.002 4.410 -5.854 24 H GLY 4 HN GLY 4 1.448 4.332 -2.656 25 HA2 GLY 4 HA2 GLY 4 2.498 3.672 -0.018 26 HA3 GLY 4 HA1 GLY 4 1.435 5.030 -0.399 27 H ARG 5 HN ARG 5 -0.692 3.606 -1.599 28 HA ARG 5 HA ARG 5 -2.122 2.701 0.752 29 HB2 ARG 5 HB2 ARG 5 -2.669 3.562 -1.863 30 HB3 ARG 5 HB1 ARG 5 -3.243 1.893 -1.812 31 HG2 ARG 5 HG2 ARG 5 -4.468 2.437 0.308 32 HG3 ARG 5 HG1 ARG 5 -3.997 4.123 0.098 33 HD2 ARG 5 HD2 ARG 5 -5.159 4.182 -2.090 34 HD3 ARG 5 HD1 ARG 5 -5.655 2.493 -1.861 35 HE ARG 5 HE ARG 5 -6.443 3.764 0.484 36 HH11 ARG 5 HH21 ARG 5 -6.885 4.322 -2.890 37 HH12 ARG 5 HH22 ARG 5 -8.489 4.948 -2.713 38 HH21 ARG 5 HH11 ARG 5 -8.562 4.524 0.727 39 HH22 ARG 5 HH12 ARG 5 -9.437 5.063 -0.667 40 H GLN 6 HN GLN 6 -0.760 1.033 -2.107 41 HA GLN 6 HA GLN 6 -1.567 -1.608 -1.434 42 HB2 GLN 6 HB2 GLN 6 -0.048 -0.310 -3.385 43 HB3 GLN 6 HB1 GLN 6 1.114 -1.380 -2.599 44 HG2 GLN 6 HG2 GLN 6 -0.615 -3.237 -2.853 45 HG3 GLN 6 HG1 GLN 6 -1.506 -2.140 -3.909 46 HE21 GLN 6 HE21 GLN 6 0.070 -4.731 -4.495 47 HE22 GLN 6 HE22 GLN 6 1.119 -4.293 -5.755 48 H LEU 7 HN LEU 7 1.437 0.181 -0.626 49 HA LEU 7 HA LEU 7 2.649 -1.851 0.968 50 HB2 LEU 7 HB2 LEU 7 3.311 0.607 0.067 51 HB3 LEU 7 HB1 LEU 7 2.919 1.014 1.738 52 HG LEU 7 HG LEU 7 4.399 -1.250 2.095 53 HD11 LEU 7 HD11 LEU 7 4.996 -1.491 -0.234 54 HD12 LEU 7 HD12 LEU 7 6.425 -0.915 0.625 55 HD13 LEU 7 HD13 LEU 7 5.464 0.205 -0.341 56 HD21 LEU 7 HD21 LEU 7 5.908 1.308 1.784 57 HD22 LEU 7 HD22 LEU 7 5.886 0.177 3.136 58 HD23 LEU 7 HD23 LEU 7 4.547 1.302 2.905 59 H GLU 8 HN GLU 8 0.491 0.851 1.915 60 HA GLU 8 HA GLU 8 0.413 0.235 4.715 61 HB2 GLU 8 HB2 GLU 8 -0.442 2.246 3.131 62 HB3 GLU 8 HB1 GLU 8 -1.967 1.380 3.322 63 HG2 GLU 8 HG2 GLU 8 -2.153 1.944 5.519 64 HG3 GLU 8 HG1 GLU 8 -0.432 1.709 5.821 65 H GLU 9 HN GLU 9 -1.179 -1.085 1.912 66 HA GLU 9 HA GLU 9 -3.226 -2.543 3.450 67 HB2 GLU 9 HB2 GLU 9 -3.116 -1.566 0.951 68 HB3 GLU 9 HB1 GLU 9 -2.488 -3.181 0.623 69 HG2 GLU 9 HG2 GLU 9 -4.732 -3.644 0.419 70 HG3 GLU 9 HG1 GLU 9 -4.575 -3.869 2.163 71 H PHE 10 HN PHE 10 0.031 -2.966 2.428 72 HA PHE 10 HA PHE 10 -0.043 -5.925 2.670 73 HB2 PHE 10 HB2 PHE 10 1.287 -4.127 1.067 74 HB3 PHE 10 HB1 PHE 10 2.508 -4.484 2.287 75 HD1 PHE 10 HD1 PHE 10 0.015 -6.222 0.085 76 HD2 PHE 10 HD2 PHE 10 3.832 -6.387 2.045 77 HE1 PHE 10 HE1 PHE 10 0.491 -8.388 -1.027 78 HE2 PHE 10 HE2 PHE 10 4.310 -8.553 0.936 79 HZ PHE 10 HZ PHE 10 2.639 -9.554 -0.602 80 H LEU 11 HN LEU 11 0.590 -3.128 4.566 81 HA LEU 11 HA LEU 11 2.167 -4.740 6.545 82 HB2 LEU 11 HB2 LEU 11 2.699 -2.329 5.324 83 HB3 LEU 11 HB1 LEU 11 1.984 -1.814 6.854 84 HG LEU 11 HG LEU 11 3.748 -3.957 7.450 85 HD11 LEU 11 HD11 LEU 11 4.720 -2.096 5.330 86 HD12 LEU 11 HD12 LEU 11 5.154 -3.778 5.630 87 HD13 LEU 11 HD13 LEU 11 5.843 -2.498 6.628 88 HD21 LEU 11 HD21 LEU 11 5.025 -1.978 8.531 89 HD22 LEU 11 HD22 LEU 11 3.365 -2.259 9.056 90 HD23 LEU 11 HD23 LEU 11 3.720 -0.973 7.904 91 HN1 NH2 12 HN1 NH2 12 -0.415 -5.417 6.859 92 HN2 NH2 12 HN2 NH2 12 -1.182 -4.551 8.101 Start of MODEL 2 1 H1 ACE 1 HA2 ACE 1 0.231 7.511 -2.862 2 H2 ACE 1 HA3 ACE 1 -0.583 7.881 -4.381 3 H3 ACE 1 HA1 ACE 1 1.059 7.240 -4.396 4 H LEU 2 HN LEU 2 -0.222 5.671 -5.908 5 HA LEU 2 HA LEU 2 -2.032 3.748 -4.770 6 HB2 LEU 2 HB2 LEU 2 -0.162 3.784 -7.157 7 HB3 LEU 2 HB1 LEU 2 -1.282 2.457 -6.848 8 HG LEU 2 HG LEU 2 -2.716 4.924 -6.589 9 HD11 LEU 2 HD11 LEU 2 -1.721 4.705 -9.389 10 HD12 LEU 2 HD12 LEU 2 -0.643 5.459 -8.214 11 HD13 LEU 2 HD13 LEU 2 -2.251 6.128 -8.492 12 HD21 LEU 2 HD21 LEU 2 -2.933 3.063 -8.938 13 HD22 LEU 2 HD22 LEU 2 -4.219 3.841 -8.014 14 HD23 LEU 2 HD23 LEU 2 -3.339 2.475 -7.325 15 H VAL 3 HN VAL 3 1.482 3.922 -5.094 16 HA VAL 3 HA VAL 3 2.051 1.248 -4.149 17 HB VAL 3 HB VAL 3 3.666 2.568 -5.402 18 HG11 VAL 3 HG11 VAL 3 4.675 4.591 -4.062 19 HG12 VAL 3 HG12 VAL 3 3.124 4.565 -3.222 20 HG13 VAL 3 HG13 VAL 3 3.177 4.811 -4.968 21 HG21 VAL 3 HG21 VAL 3 4.999 1.225 -4.098 22 HG22 VAL 3 HG22 VAL 3 4.261 1.778 -2.595 23 HG23 VAL 3 HG23 VAL 3 5.473 2.774 -3.400 24 H GLY 4 HN GLY 4 1.320 4.312 -2.630 25 HA2 GLY 4 HA2 GLY 4 2.243 3.579 0.023 26 HA3 GLY 4 HA1 GLY 4 1.184 4.938 -0.363 27 H ARG 5 HN ARG 5 -0.919 3.657 -1.621 28 HA ARG 5 HA ARG 5 -2.477 2.676 0.577 29 HB2 ARG 5 HB2 ARG 5 -2.676 2.915 -2.390 30 HB3 ARG 5 HB1 ARG 5 -3.808 1.812 -1.608 31 HG2 ARG 5 HG2 ARG 5 -4.769 4.074 -1.762 32 HG3 ARG 5 HG1 ARG 5 -4.508 3.622 -0.077 33 HD2 ARG 5 HD2 ARG 5 -2.518 4.967 0.066 34 HD3 ARG 5 HD1 ARG 5 -2.507 5.238 -1.689 35 HE ARG 5 HE ARG 5 -5.021 6.103 -0.859 36 HH11 ARG 5 HH21 ARG 5 -2.436 7.662 -1.827 37 HH12 ARG 5 HH22 ARG 5 -2.424 8.925 -0.643 38 HH21 ARG 5 HH11 ARG 5 -4.716 7.361 1.435 39 HH22 ARG 5 HH12 ARG 5 -3.719 8.757 1.202 40 H GLN 6 HN GLN 6 -0.879 0.992 -2.137 41 HA GLN 6 HA GLN 6 -1.669 -1.664 -1.444 42 HB2 GLN 6 HB2 GLN 6 -0.754 -0.995 -3.612 43 HB3 GLN 6 HB1 GLN 6 0.775 -0.548 -2.856 44 HG2 GLN 6 HG2 GLN 6 0.365 -3.156 -1.990 45 HG3 GLN 6 HG1 GLN 6 -0.189 -3.184 -3.665 46 HE21 GLN 6 HE21 GLN 6 2.359 -4.306 -2.435 47 HE22 GLN 6 HE22 GLN 6 3.615 -3.610 -3.340 48 H LEU 7 HN LEU 7 1.542 -0.119 -0.901 49 HA LEU 7 HA LEU 7 2.649 -2.097 0.749 50 HB2 LEU 7 HB2 LEU 7 3.255 0.486 -0.104 51 HB3 LEU 7 HB1 LEU 7 3.220 0.626 1.654 52 HG LEU 7 HG LEU 7 4.638 -1.709 0.426 53 HD11 LEU 7 HD11 LEU 7 6.646 0.137 0.799 54 HD12 LEU 7 HD12 LEU 7 5.367 1.123 0.092 55 HD13 LEU 7 HD13 LEU 7 5.959 -0.299 -0.765 56 HD21 LEU 7 HD21 LEU 7 5.703 -0.104 2.692 57 HD22 LEU 7 HD22 LEU 7 5.622 -1.854 2.493 58 HD23 LEU 7 HD23 LEU 7 4.188 -0.955 2.985 59 H GLU 8 HN GLU 8 0.492 0.594 1.668 60 HA GLU 8 HA GLU 8 0.527 0.062 4.497 61 HB2 GLU 8 HB2 GLU 8 -0.398 2.027 2.914 62 HB3 GLU 8 HB1 GLU 8 -1.903 1.134 3.127 63 HG2 GLU 8 HG2 GLU 8 -2.100 1.767 5.294 64 HG3 GLU 8 HG1 GLU 8 -0.388 1.486 5.619 65 H GLU 9 HN GLU 9 -1.186 -1.300 1.765 66 HA GLU 9 HA GLU 9 -3.223 -2.700 3.287 67 HB2 GLU 9 HB2 GLU 9 -2.257 -2.423 0.539 68 HB3 GLU 9 HB1 GLU 9 -2.755 -4.077 0.900 69 HG2 GLU 9 HG2 GLU 9 -4.702 -2.892 0.108 70 HG3 GLU 9 HG1 GLU 9 -4.898 -3.137 1.844 71 H PHE 10 HN PHE 10 0.100 -3.318 2.368 72 HA PHE 10 HA PHE 10 -0.025 -6.133 3.318 73 HB2 PHE 10 HB2 PHE 10 1.196 -5.188 1.225 74 HB3 PHE 10 HB1 PHE 10 2.392 -4.585 2.373 75 HD1 PHE 10 HD2 PHE 10 3.409 -6.279 4.039 76 HD2 PHE 10 HD1 PHE 10 1.265 -7.422 0.497 77 HE1 PHE 10 HE2 PHE 10 4.453 -8.526 4.133 78 HE2 PHE 10 HE1 PHE 10 2.310 -9.668 0.590 79 HZ PHE 10 HZ PHE 10 3.903 -10.222 2.409 80 H LEU 11 HN LEU 11 0.606 -3.006 4.526 81 HA LEU 11 HA LEU 11 2.382 -4.031 6.704 82 HB2 LEU 11 HB2 LEU 11 2.257 -1.698 5.087 83 HB3 LEU 11 HB1 LEU 11 1.873 -1.188 6.729 84 HG LEU 11 HG LEU 11 4.262 -1.060 6.503 85 HD11 LEU 11 HD11 LEU 11 4.460 -1.943 8.560 86 HD12 LEU 11 HD12 LEU 11 4.536 -3.561 7.860 87 HD13 LEU 11 HD13 LEU 11 2.978 -2.863 8.307 88 HD21 LEU 11 HD21 LEU 11 5.000 -2.324 4.731 89 HD22 LEU 11 HD22 LEU 11 3.858 -3.628 5.052 90 HD23 LEU 11 HD23 LEU 11 5.335 -3.495 6.006 91 HN1 NH2 12 HN1 NH2 12 1.482 -1.724 8.445 92 HN2 NH2 12 HN2 NH2 12 -0.027 -2.184 9.069 Start of MODEL 3 1 H1 ACE 1 HA2 ACE 1 0.456 7.130 -3.225 2 H2 ACE 1 HA3 ACE 1 -1.153 7.546 -3.816 3 H3 ACE 1 HA1 ACE 1 0.163 7.278 -4.959 4 H LEU 2 HN LEU 2 0.097 5.310 -5.924 5 HA LEU 2 HA LEU 2 -1.686 3.211 -5.029 6 HB2 LEU 2 HB2 LEU 2 0.307 3.720 -7.189 7 HB3 LEU 2 HB1 LEU 2 -0.088 2.032 -6.861 8 HG LEU 2 HG LEU 2 -2.264 4.091 -7.197 9 HD11 LEU 2 HD11 LEU 2 -1.103 2.394 -9.422 10 HD12 LEU 2 HD12 LEU 2 -0.694 4.093 -9.189 11 HD13 LEU 2 HD13 LEU 2 -2.355 3.628 -9.558 12 HD21 LEU 2 HD21 LEU 2 -2.099 1.090 -7.633 13 HD22 LEU 2 HD22 LEU 2 -3.544 2.074 -7.863 14 HD23 LEU 2 HD23 LEU 2 -2.849 1.890 -6.252 15 H VAL 3 HN VAL 3 1.820 3.743 -4.879 16 HA VAL 3 HA VAL 3 2.444 1.171 -3.696 17 HB VAL 3 HB VAL 3 4.023 2.650 -4.937 18 HG11 VAL 3 HG11 VAL 3 4.143 4.387 -2.479 19 HG12 VAL 3 HG12 VAL 3 2.984 4.736 -3.762 20 HG13 VAL 3 HG13 VAL 3 4.714 4.738 -4.110 21 HG21 VAL 3 HG21 VAL 3 5.743 1.748 -3.769 22 HG22 VAL 3 HG22 VAL 3 4.518 1.141 -2.656 23 HG23 VAL 3 HG23 VAL 3 5.337 2.666 -2.320 24 H GLY 4 HN GLY 4 1.280 4.229 -2.492 25 HA2 GLY 4 HA2 GLY 4 2.030 3.740 0.289 26 HA3 GLY 4 HA1 GLY 4 0.965 5.024 -0.287 27 H ARG 5 HN ARG 5 -0.992 3.593 -1.612 28 HA ARG 5 HA ARG 5 -2.630 2.634 0.564 29 HB2 ARG 5 HB2 ARG 5 -2.806 2.507 -2.462 30 HB3 ARG 5 HB1 ARG 5 -4.114 1.982 -1.400 31 HG2 ARG 5 HG2 ARG 5 -3.916 4.312 -0.309 32 HG3 ARG 5 HG1 ARG 5 -2.974 4.758 -1.732 33 HD2 ARG 5 HD2 ARG 5 -4.857 4.091 -3.196 34 HD3 ARG 5 HD1 ARG 5 -5.810 3.658 -1.761 35 HE ARG 5 HE ARG 5 -4.710 6.423 -2.076 36 HH11 ARG 5 HH21 ARG 5 -7.475 4.707 -2.785 37 HH12 ARG 5 HH22 ARG 5 -8.549 5.680 -1.837 38 HH21 ARG 5 HH11 ARG 5 -6.003 7.468 -0.303 39 HH22 ARG 5 HH12 ARG 5 -7.716 7.244 -0.432 40 H GLN 6 HN GLN 6 -0.952 0.977 -2.124 41 HA GLN 6 HA GLN 6 -1.733 -1.687 -1.389 42 HB2 GLN 6 HB2 GLN 6 -0.567 -0.512 -3.510 43 HB3 GLN 6 HB1 GLN 6 0.880 -1.139 -2.720 44 HG2 GLN 6 HG2 GLN 6 -0.596 -3.341 -2.528 45 HG3 GLN 6 HG1 GLN 6 -1.422 -2.628 -3.914 46 HE21 GLN 6 HE21 GLN 6 -0.168 -4.896 -4.609 47 HE22 GLN 6 HE22 GLN 6 1.312 -4.609 -5.389 48 H LEU 7 HN LEU 7 1.302 0.139 -0.780 49 HA LEU 7 HA LEU 7 2.585 -1.886 0.776 50 HB2 LEU 7 HB2 LEU 7 3.684 0.085 -0.225 51 HB3 LEU 7 HB1 LEU 7 2.782 1.144 0.857 52 HG LEU 7 HG LEU 7 4.294 -1.050 2.162 53 HD11 LEU 7 HD11 LEU 7 5.802 -0.176 0.308 54 HD12 LEU 7 HD12 LEU 7 6.439 0.002 1.943 55 HD13 LEU 7 HD13 LEU 7 5.742 1.393 1.111 56 HD21 LEU 7 HD21 LEU 7 2.955 0.791 3.296 57 HD22 LEU 7 HD22 LEU 7 4.182 1.925 2.728 58 HD23 LEU 7 HD23 LEU 7 4.623 0.635 3.848 59 H GLU 8 HN GLU 8 0.584 0.908 1.774 60 HA GLU 8 HA GLU 8 0.714 0.381 4.597 61 HB2 GLU 8 HB2 GLU 8 -0.015 2.479 3.277 62 HB3 GLU 8 HB1 GLU 8 -1.573 1.672 3.090 63 HG2 GLU 8 HG2 GLU 8 -0.285 1.997 5.801 64 HG3 GLU 8 HG1 GLU 8 -1.307 3.257 5.108 65 H GLU 9 HN GLU 9 -1.140 -0.965 1.973 66 HA GLU 9 HA GLU 9 -3.109 -2.251 3.767 67 HB2 GLU 9 HB2 GLU 9 -2.568 -2.166 0.791 68 HB3 GLU 9 HB1 GLU 9 -3.807 -3.218 1.478 69 HG2 GLU 9 HG2 GLU 9 -3.699 -0.253 2.062 70 HG3 GLU 9 HG1 GLU 9 -4.603 -0.915 0.700 71 H PHE 10 HN PHE 10 -0.014 -2.909 2.427 72 HA PHE 10 HA PHE 10 -0.327 -5.857 2.713 73 HB2 PHE 10 HB2 PHE 10 1.347 -3.945 1.237 74 HB3 PHE 10 HB1 PHE 10 2.272 -5.273 1.938 75 HD1 PHE 10 HD1 PHE 10 -1.064 -4.830 0.261 76 HD2 PHE 10 HD2 PHE 10 2.557 -7.119 0.559 77 HE1 PHE 10 HE1 PHE 10 -1.875 -6.343 -1.528 78 HE2 PHE 10 HE2 PHE 10 1.748 -8.634 -1.230 79 HZ PHE 10 HZ PHE 10 -0.468 -8.245 -2.273 80 H LEU 11 HN LEU 11 0.777 -3.107 4.443 81 HA LEU 11 HA LEU 11 2.107 -4.901 6.443 82 HB2 LEU 11 HB2 LEU 11 3.124 -2.545 4.934 83 HB3 LEU 11 HB1 LEU 11 3.573 -2.637 6.637 84 HG LEU 11 HG LEU 11 4.009 -5.214 5.850 85 HD11 LEU 11 HD11 LEU 11 4.692 -3.401 3.515 86 HD12 LEU 11 HD12 LEU 11 3.537 -4.733 3.500 87 HD13 LEU 11 HD13 LEU 11 5.259 -5.062 3.695 88 HD21 LEU 11 HD21 LEU 11 5.856 -2.812 5.813 89 HD22 LEU 11 HD22 LEU 11 6.438 -4.470 5.665 90 HD23 LEU 11 HD23 LEU 11 5.605 -3.956 7.132 91 HN1 NH2 12 HN1 NH2 12 -0.551 -4.100 6.819 92 HN2 NH2 12 HN2 NH2 12 -0.639 -2.876 7.993 Start of MODEL 4 1 H1 ACE 1 HA2 ACE 1 -0.980 7.331 -5.013 2 H2 ACE 1 HA3 ACE 1 0.499 7.101 -4.078 3 H3 ACE 1 HA1 ACE 1 -1.028 7.406 -3.252 4 H LEU 2 HN LEU 2 -0.383 5.188 -5.964 5 HA LEU 2 HA LEU 2 -1.891 3.044 -4.752 6 HB2 LEU 2 HB2 LEU 2 -0.298 3.601 -7.179 7 HB3 LEU 2 HB1 LEU 2 -0.325 1.905 -6.700 8 HG LEU 2 HG LEU 2 -2.184 2.557 -8.268 9 HD11 LEU 2 HD11 LEU 2 -2.379 0.611 -6.756 10 HD12 LEU 2 HD12 LEU 2 -3.939 1.401 -6.983 11 HD13 LEU 2 HD13 LEU 2 -3.027 1.660 -5.496 12 HD21 LEU 2 HD21 LEU 2 -3.461 3.924 -5.913 13 HD22 LEU 2 HD22 LEU 2 -3.858 4.061 -7.626 14 HD23 LEU 2 HD23 LEU 2 -2.407 4.837 -6.993 15 H VAL 3 HN VAL 3 1.543 3.858 -4.938 16 HA VAL 3 HA VAL 3 2.519 1.365 -3.831 17 HB VAL 3 HB VAL 3 3.546 4.178 -4.220 18 HG11 VAL 3 HG11 VAL 3 5.045 1.874 -2.935 19 HG12 VAL 3 HG12 VAL 3 4.555 3.363 -2.126 20 HG13 VAL 3 HG13 VAL 3 5.757 3.414 -3.415 21 HG21 VAL 3 HG21 VAL 3 4.812 3.231 -5.954 22 HG22 VAL 3 HG22 VAL 3 3.308 2.313 -6.039 23 HG23 VAL 3 HG23 VAL 3 4.728 1.612 -5.261 24 H GLY 4 HN GLY 4 1.241 4.344 -2.504 25 HA2 GLY 4 HA2 GLY 4 2.194 3.869 0.211 26 HA3 GLY 4 HA1 GLY 4 1.010 5.086 -0.275 27 H ARG 5 HN ARG 5 -0.968 3.632 -1.435 28 HA ARG 5 HA ARG 5 -2.311 2.445 0.841 29 HB2 ARG 5 HB2 ARG 5 -3.251 3.672 -1.221 30 HB3 ARG 5 HB1 ARG 5 -3.020 2.153 -2.088 31 HG2 ARG 5 HG2 ARG 5 -4.301 1.570 0.401 32 HG3 ARG 5 HG1 ARG 5 -5.184 2.882 -0.381 33 HD2 ARG 5 HD2 ARG 5 -4.791 1.278 -2.531 34 HD3 ARG 5 HD1 ARG 5 -4.861 0.055 -1.245 35 HE ARG 5 HE ARG 5 -7.047 1.916 -1.973 36 HH11 ARG 5 HH11 ARG 5 -5.711 0.282 0.690 37 HH12 ARG 5 HH12 ARG 5 -7.205 -0.421 1.209 38 HH21 ARG 5 HH21 ARG 5 -8.995 0.702 -1.538 39 HH22 ARG 5 HH22 ARG 5 -9.065 -0.184 -0.052 40 H GLN 6 HN GLN 6 -0.507 1.201 -1.919 41 HA GLN 6 HA GLN 6 -1.239 -1.565 -1.688 42 HB2 GLN 6 HB2 GLN 6 -0.191 -0.550 -3.661 43 HB3 GLN 6 HB1 GLN 6 1.247 -0.155 -2.719 44 HG2 GLN 6 HG2 GLN 6 0.362 -3.005 -2.744 45 HG3 GLN 6 HG1 GLN 6 1.109 -2.371 -4.212 46 HE21 GLN 6 HE21 GLN 6 3.364 -1.661 -4.083 47 HE22 GLN 6 HE22 GLN 6 4.348 -2.091 -2.770 48 H LEU 7 HN LEU 7 1.843 0.028 -0.701 49 HA LEU 7 HA LEU 7 2.734 -2.179 0.905 50 HB2 LEU 7 HB2 LEU 7 3.809 0.102 -0.063 51 HB3 LEU 7 HB1 LEU 7 3.511 0.612 1.601 52 HG LEU 7 HG LEU 7 4.583 -1.963 1.837 53 HD11 LEU 7 HD11 LEU 7 5.269 -1.113 -0.696 54 HD12 LEU 7 HD12 LEU 7 6.177 -2.289 0.255 55 HD13 LEU 7 HD13 LEU 7 6.652 -0.590 0.263 56 HD21 LEU 7 HD21 LEU 7 6.294 0.504 1.986 57 HD22 LEU 7 HD22 LEU 7 6.235 -0.873 3.084 58 HD23 LEU 7 HD23 LEU 7 4.935 0.319 3.094 59 H GLU 8 HN GLU 8 0.852 0.736 1.673 60 HA GLU 8 HA GLU 8 0.797 0.297 4.531 61 HB2 GLU 8 HB2 GLU 8 0.424 2.473 3.433 62 HB3 GLU 8 HB1 GLU 8 -1.021 1.835 2.647 63 HG2 GLU 8 HG2 GLU 8 -1.571 1.228 5.239 64 HG3 GLU 8 HG1 GLU 8 -0.626 2.703 5.452 65 H GLU 9 HN GLU 9 -0.989 -0.993 1.833 66 HA GLU 9 HA GLU 9 -3.193 -1.986 3.541 67 HB2 GLU 9 HB2 GLU 9 -3.618 -1.154 1.261 68 HB3 GLU 9 HB1 GLU 9 -2.493 -2.345 0.604 69 HG2 GLU 9 HG2 GLU 9 -4.274 -3.721 0.400 70 HG3 GLU 9 HG1 GLU 9 -4.242 -3.861 2.157 71 H PHE 10 HN PHE 10 -0.115 -3.002 2.366 72 HA PHE 10 HA PHE 10 -0.717 -5.881 2.872 73 HB2 PHE 10 HB2 PHE 10 0.828 -4.439 1.024 74 HB3 PHE 10 HB1 PHE 10 2.007 -5.167 2.112 75 HD1 PHE 10 HD2 PHE 10 1.854 -7.670 2.582 76 HD2 PHE 10 HD1 PHE 10 -0.307 -5.746 -0.592 77 HE1 PHE 10 HE2 PHE 10 1.524 -9.865 1.476 78 HE2 PHE 10 HE1 PHE 10 -0.635 -7.939 -1.700 79 HZ PHE 10 HZ PHE 10 0.279 -9.999 -0.666 80 H LEU 11 HN LEU 11 0.605 -3.113 4.397 81 HA LEU 11 HA LEU 11 2.679 -4.193 6.013 82 HB2 LEU 11 HB2 LEU 11 1.300 -1.798 5.670 83 HB3 LEU 11 HB1 LEU 11 0.947 -2.243 7.340 84 HG LEU 11 HG LEU 11 3.405 -2.611 7.695 85 HD11 LEU 11 HD11 LEU 11 4.985 -2.067 6.052 86 HD12 LEU 11 HD12 LEU 11 3.841 -1.082 5.140 87 HD13 LEU 11 HD13 LEU 11 3.714 -2.842 5.106 88 HD21 LEU 11 HD21 LEU 11 2.017 -0.350 7.955 89 HD22 LEU 11 HD22 LEU 11 3.105 0.188 6.676 90 HD23 LEU 11 HD23 LEU 11 3.761 -0.380 8.212 91 HN1 NH2 12 HN1 NH2 12 -0.737 -4.842 6.116 92 HN2 NH2 12 HN2 NH2 12 -0.764 -5.637 7.614 Start of MODEL 5 1 H1 ACE 1 HA2 ACE 1 -1.079 7.529 -2.846 2 H2 ACE 1 HA3 ACE 1 -0.484 7.687 -4.500 3 H3 ACE 1 HA1 ACE 1 0.598 7.128 -3.223 4 H LEU 2 HN LEU 2 -0.014 5.696 -5.687 5 HA LEU 2 HA LEU 2 -1.889 3.549 -5.060 6 HB2 LEU 2 HB2 LEU 2 0.181 4.118 -7.191 7 HB3 LEU 2 HB1 LEU 2 -0.697 2.587 -7.153 8 HG LEU 2 HG LEU 2 -2.751 4.357 -6.854 9 HD11 LEU 2 HD11 LEU 2 -0.963 5.646 -8.915 10 HD12 LEU 2 HD12 LEU 2 -0.946 6.177 -7.234 11 HD13 LEU 2 HD13 LEU 2 -2.431 6.287 -8.178 12 HD21 LEU 2 HD21 LEU 2 -2.887 2.594 -8.442 13 HD22 LEU 2 HD22 LEU 2 -1.470 3.170 -9.323 14 HD23 LEU 2 HD23 LEU 2 -2.988 4.067 -9.407 15 H VAL 3 HN VAL 3 1.665 3.820 -5.275 16 HA VAL 3 HA VAL 3 2.212 1.146 -4.347 17 HB VAL 3 HB VAL 3 4.484 2.036 -4.110 18 HG11 VAL 3 HG11 VAL 3 4.442 3.485 -6.358 19 HG12 VAL 3 HG12 VAL 3 2.799 2.851 -6.438 20 HG13 VAL 3 HG13 VAL 3 4.170 1.743 -6.379 21 HG21 VAL 3 HG21 VAL 3 4.416 4.068 -3.018 22 HG22 VAL 3 HG22 VAL 3 2.969 4.599 -3.875 23 HG23 VAL 3 HG23 VAL 3 4.540 4.660 -4.675 24 H GLY 4 HN GLY 4 1.416 4.163 -2.790 25 HA2 GLY 4 HA2 GLY 4 2.313 3.378 -0.127 26 HA3 GLY 4 HA1 GLY 4 1.288 4.764 -0.508 27 H ARG 5 HN ARG 5 -0.818 3.524 -1.827 28 HA ARG 5 HA ARG 5 -2.479 2.616 0.290 29 HB2 ARG 5 HB2 ARG 5 -2.641 3.239 -2.438 30 HB3 ARG 5 HB1 ARG 5 -3.164 1.558 -2.343 31 HG2 ARG 5 HG2 ARG 5 -5.104 2.994 -2.048 32 HG3 ARG 5 HG1 ARG 5 -4.744 2.208 -0.510 33 HD2 ARG 5 HD2 ARG 5 -3.593 4.227 0.289 34 HD3 ARG 5 HD1 ARG 5 -3.873 5.020 -1.275 35 HE ARG 5 HE ARG 5 -5.998 4.297 0.686 36 HH11 ARG 5 HH11 ARG 5 -5.593 7.131 -0.041 37 HH12 ARG 5 HH12 ARG 5 -6.772 7.384 -1.285 38 HH21 ARG 5 HH21 ARG 5 -7.253 4.001 -1.883 39 HH22 ARG 5 HH22 ARG 5 -7.713 5.612 -2.327 40 H GLN 6 HN GLN 6 -0.652 0.791 -2.172 41 HA GLN 6 HA GLN 6 -1.472 -1.831 -1.325 42 HB2 GLN 6 HB2 GLN 6 -0.063 -0.689 -3.385 43 HB3 GLN 6 HB1 GLN 6 1.228 -1.477 -2.478 44 HG2 GLN 6 HG2 GLN 6 -0.568 -3.474 -2.449 45 HG3 GLN 6 HG1 GLN 6 -1.066 -2.682 -3.946 46 HE21 GLN 6 HE21 GLN 6 0.921 -2.110 -5.447 47 HE22 GLN 6 HE22 GLN 6 2.124 -3.301 -5.568 48 H LEU 7 HN LEU 7 1.478 0.090 -0.600 49 HA LEU 7 HA LEU 7 2.735 -1.813 1.097 50 HB2 LEU 7 HB2 LEU 7 3.497 0.468 0.070 51 HB3 LEU 7 HB1 LEU 7 2.828 1.165 1.546 52 HG LEU 7 HG LEU 7 4.299 -0.180 2.924 53 HD11 LEU 7 HD11 LEU 7 4.535 -1.719 0.439 54 HD12 LEU 7 HD12 LEU 7 4.794 -2.233 2.106 55 HD13 LEU 7 HD13 LEU 7 6.090 -1.429 1.219 56 HD21 LEU 7 HD21 LEU 7 6.577 0.491 1.782 57 HD22 LEU 7 HD22 LEU 7 5.473 1.753 2.329 58 HD23 LEU 7 HD23 LEU 7 5.531 1.310 0.623 59 H GLU 8 HN GLU 8 0.665 0.968 2.031 60 HA GLU 8 HA GLU 8 0.549 0.344 4.818 61 HB2 GLU 8 HB2 GLU 8 -0.101 2.492 3.644 62 HB3 GLU 8 HB1 GLU 8 -1.551 1.670 3.067 63 HG2 GLU 8 HG2 GLU 8 -2.506 2.399 4.990 64 HG3 GLU 8 HG1 GLU 8 -1.598 1.098 5.761 65 H GLU 9 HN GLU 9 -1.080 -0.906 2.010 66 HA GLU 9 HA GLU 9 -3.171 -2.308 3.541 67 HB2 GLU 9 HB2 GLU 9 -3.697 -1.455 1.351 68 HB3 GLU 9 HB1 GLU 9 -2.265 -2.205 0.649 69 HG2 GLU 9 HG2 GLU 9 -3.905 -3.726 0.021 70 HG3 GLU 9 HG1 GLU 9 -3.368 -4.434 1.543 71 H PHE 10 HN PHE 10 0.070 -2.874 2.470 72 HA PHE 10 HA PHE 10 -0.185 -5.826 2.713 73 HB2 PHE 10 HB2 PHE 10 1.365 -3.974 1.223 74 HB3 PHE 10 HB1 PHE 10 2.487 -4.820 2.289 75 HD1 PHE 10 HD2 PHE 10 -0.220 -5.347 -0.222 76 HD2 PHE 10 HD1 PHE 10 3.109 -7.066 1.878 77 HE1 PHE 10 HE2 PHE 10 -0.332 -7.348 -1.684 78 HE2 PHE 10 HE1 PHE 10 2.997 -9.067 0.418 79 HZ PHE 10 HZ PHE 10 1.277 -9.209 -1.363 80 H LEU 11 HN LEU 11 0.620 -3.097 4.616 81 HA LEU 11 HA LEU 11 1.351 -4.784 6.896 82 HB2 LEU 11 HB2 LEU 11 3.388 -4.365 5.255 83 HB3 LEU 11 HB1 LEU 11 3.433 -2.792 6.053 84 HG LEU 11 HG LEU 11 3.556 -3.917 8.252 85 HD11 LEU 11 HD11 LEU 11 2.873 -6.052 8.412 86 HD12 LEU 11 HD12 LEU 11 4.288 -6.544 7.482 87 HD13 LEU 11 HD13 LEU 11 2.772 -6.182 6.656 88 HD21 LEU 11 HD21 LEU 11 5.810 -5.259 7.568 89 HD22 LEU 11 HD22 LEU 11 5.732 -3.499 7.660 90 HD23 LEU 11 HD23 LEU 11 5.571 -4.309 6.101 91 HN1 NH2 12 HN1 NH2 12 1.052 -3.582 8.874 92 HN2 NH2 12 HN2 NH2 12 0.595 -1.947 8.902 Start of MODEL 6 1 H1 ACE 1 HA2 ACE 1 0.578 7.369 -3.206 2 H2 ACE 1 HA3 ACE 1 -1.081 7.897 -3.491 3 H3 ACE 1 HA1 ACE 1 -0.036 7.495 -4.855 4 H LEU 2 HN LEU 2 -0.739 5.611 -5.750 5 HA LEU 2 HA LEU 2 -2.249 3.629 -4.276 6 HB2 LEU 2 HB2 LEU 2 -1.577 4.302 -6.958 7 HB3 LEU 2 HB1 LEU 2 -1.079 2.628 -6.709 8 HG LEU 2 HG LEU 2 -3.613 2.938 -5.456 9 HD11 LEU 2 HD11 LEU 2 -3.323 4.773 -7.603 10 HD12 LEU 2 HD12 LEU 2 -4.805 4.340 -6.752 11 HD13 LEU 2 HD13 LEU 2 -4.328 3.451 -8.198 12 HD21 LEU 2 HD21 LEU 2 -2.308 1.361 -7.569 13 HD22 LEU 2 HD22 LEU 2 -4.047 1.544 -7.801 14 HD23 LEU 2 HD23 LEU 2 -3.425 0.839 -6.308 15 H VAL 3 HN VAL 3 1.144 4.012 -5.185 16 HA VAL 3 HA VAL 3 2.006 1.347 -4.495 17 HB VAL 3 HB VAL 3 3.397 4.051 -4.505 18 HG11 VAL 3 HG11 VAL 3 4.696 2.497 -3.167 19 HG12 VAL 3 HG12 VAL 3 5.481 2.663 -4.738 20 HG13 VAL 3 HG13 VAL 3 4.512 1.233 -4.384 21 HG21 VAL 3 HG21 VAL 3 3.326 1.815 -6.557 22 HG22 VAL 3 HG22 VAL 3 4.186 3.345 -6.722 23 HG23 VAL 3 HG23 VAL 3 2.423 3.325 -6.675 24 H GLY 4 HN GLY 4 1.447 4.325 -2.710 25 HA2 GLY 4 HA2 GLY 4 2.607 3.391 -0.211 26 HA3 GLY 4 HA1 GLY 4 1.558 4.801 -0.403 27 H ARG 5 HN ARG 5 -0.653 3.553 -1.623 28 HA ARG 5 HA ARG 5 -2.056 2.500 0.658 29 HB2 ARG 5 HB2 ARG 5 -3.048 3.682 -1.311 30 HB3 ARG 5 HB1 ARG 5 -2.655 2.285 -2.316 31 HG2 ARG 5 HG2 ARG 5 -4.970 2.086 -1.629 32 HG3 ARG 5 HG1 ARG 5 -4.034 0.868 -0.761 33 HD2 ARG 5 HD2 ARG 5 -3.849 3.020 0.947 34 HD3 ARG 5 HD1 ARG 5 -5.492 3.198 0.301 35 HE ARG 5 HE ARG 5 -4.644 0.492 1.188 36 HH11 ARG 5 HH21 ARG 5 -6.024 3.450 2.186 37 HH12 ARG 5 HH22 ARG 5 -7.314 2.719 3.081 38 HH21 ARG 5 HH11 ARG 5 -6.511 -0.512 2.102 39 HH22 ARG 5 HH12 ARG 5 -7.587 0.471 3.038 40 H GLN 6 HN GLN 6 -0.292 1.053 -2.030 41 HA GLN 6 HA GLN 6 -1.149 -1.667 -1.680 42 HB2 GLN 6 HB2 GLN 6 -0.066 -1.029 -3.706 43 HB3 GLN 6 HB1 GLN 6 1.274 -0.275 -2.843 44 HG2 GLN 6 HG2 GLN 6 2.194 -2.361 -2.213 45 HG3 GLN 6 HG1 GLN 6 0.701 -3.224 -2.581 46 HE21 GLN 6 HE21 GLN 6 3.662 -3.227 -3.730 47 HE22 GLN 6 HE22 GLN 6 3.397 -3.249 -5.407 48 H LEU 7 HN LEU 7 1.901 -0.051 -0.660 49 HA LEU 7 HA LEU 7 2.796 -2.188 1.025 50 HB2 LEU 7 HB2 LEU 7 4.136 -0.258 0.148 51 HB3 LEU 7 HB1 LEU 7 3.274 0.804 1.263 52 HG LEU 7 HG LEU 7 4.333 -1.545 2.622 53 HD11 LEU 7 HD11 LEU 7 6.143 -1.543 1.073 54 HD12 LEU 7 HD12 LEU 7 6.735 -0.658 2.478 55 HD13 LEU 7 HD13 LEU 7 6.211 0.218 1.040 56 HD21 LEU 7 HD21 LEU 7 5.109 0.132 4.181 57 HD22 LEU 7 HD22 LEU 7 3.514 0.630 3.618 58 HD23 LEU 7 HD23 LEU 7 4.959 1.402 2.967 59 H GLU 8 HN GLU 8 0.629 0.542 1.568 60 HA GLU 8 HA GLU 8 0.422 0.260 4.442 61 HB2 GLU 8 HB2 GLU 8 -0.193 2.333 3.427 62 HB3 GLU 8 HB1 GLU 8 -1.223 1.531 2.243 63 HG2 GLU 8 HG2 GLU 8 -2.927 1.138 3.785 64 HG3 GLU 8 HG1 GLU 8 -1.834 1.231 5.167 65 H GLU 9 HN GLU 9 -1.080 -1.272 1.674 66 HA GLU 9 HA GLU 9 -3.249 -2.508 3.211 67 HB2 GLU 9 HB2 GLU 9 -3.509 -1.964 0.843 68 HB3 GLU 9 HB1 GLU 9 -2.091 -2.929 0.433 69 HG2 GLU 9 HG2 GLU 9 -4.432 -4.178 1.859 70 HG3 GLU 9 HG1 GLU 9 -4.444 -3.993 0.106 71 H PHE 10 HN PHE 10 0.053 -3.176 2.369 72 HA PHE 10 HA PHE 10 -0.115 -6.044 3.089 73 HB2 PHE 10 HB2 PHE 10 1.888 -4.109 1.987 74 HB3 PHE 10 HB1 PHE 10 2.502 -5.558 2.782 75 HD1 PHE 10 HD2 PHE 10 1.093 -7.787 2.102 76 HD2 PHE 10 HD1 PHE 10 1.546 -4.256 -0.302 77 HE1 PHE 10 HE2 PHE 10 0.603 -9.112 0.064 78 HE2 PHE 10 HE1 PHE 10 1.060 -5.580 -2.340 79 HZ PHE 10 HZ PHE 10 0.589 -8.009 -2.157 80 H LEU 11 HN LEU 11 0.521 -2.983 4.582 81 HA LEU 11 HA LEU 11 1.384 -4.392 7.089 82 HB2 LEU 11 HB2 LEU 11 2.649 -2.235 5.492 83 HB3 LEU 11 HB1 LEU 11 2.642 -1.979 7.238 84 HG LEU 11 HG LEU 11 3.392 -4.585 7.143 85 HD11 LEU 11 HD11 LEU 11 4.062 -5.184 5.079 86 HD12 LEU 11 HD12 LEU 11 5.288 -3.916 5.140 87 HD13 LEU 11 HD13 LEU 11 3.694 -3.572 4.466 88 HD21 LEU 11 HD21 LEU 11 4.861 -3.386 8.406 89 HD22 LEU 11 HD22 LEU 11 4.760 -1.977 7.350 90 HD23 LEU 11 HD23 LEU 11 5.821 -3.321 6.929 91 HN1 NH2 12 HN1 NH2 12 -1.295 -3.832 6.890 92 HN2 NH2 12 HN2 NH2 12 -1.709 -2.432 7.754 Start of MODEL 7 1 H1 ACE 1 HA2 ACE 1 0.938 7.284 -3.987 2 H2 ACE 1 HA3 ACE 1 -0.193 7.503 -2.651 3 H3 ACE 1 HA1 ACE 1 -0.685 7.898 -4.298 4 H LEU 2 HN LEU 2 -0.034 5.767 -5.787 5 HA LEU 2 HA LEU 2 -1.938 3.742 -4.969 6 HB2 LEU 2 HB2 LEU 2 -0.087 4.325 -7.236 7 HB3 LEU 2 HB1 LEU 2 -0.639 2.658 -7.065 8 HG LEU 2 HG LEU 2 -2.552 4.997 -7.015 9 HD11 LEU 2 HD11 LEU 2 -2.154 3.281 -9.443 10 HD12 LEU 2 HD12 LEU 2 -1.069 4.646 -9.172 11 HD13 LEU 2 HD13 LEU 2 -2.805 4.917 -9.327 12 HD21 LEU 2 HD21 LEU 2 -3.017 2.516 -6.205 13 HD22 LEU 2 HD22 LEU 2 -3.160 2.207 -7.934 14 HD23 LEU 2 HD23 LEU 2 -4.222 3.381 -7.158 15 H VAL 3 HN VAL 3 1.612 3.886 -5.196 16 HA VAL 3 HA VAL 3 2.051 1.169 -4.292 17 HB VAL 3 HB VAL 3 3.606 2.780 -5.559 18 HG11 VAL 3 HG11 VAL 3 3.134 4.464 -3.491 19 HG12 VAL 3 HG12 VAL 3 4.588 4.548 -4.484 20 HG13 VAL 3 HG13 VAL 3 4.628 3.713 -2.932 21 HG21 VAL 3 HG21 VAL 3 5.592 1.774 -4.609 22 HG22 VAL 3 HG22 VAL 3 4.292 0.588 -4.510 23 HG23 VAL 3 HG23 VAL 3 4.771 1.491 -3.074 24 H GLY 4 HN GLY 4 1.386 4.211 -2.736 25 HA2 GLY 4 HA2 GLY 4 2.333 3.437 -0.094 26 HA3 GLY 4 HA1 GLY 4 1.309 4.828 -0.461 27 H ARG 5 HN ARG 5 -0.832 3.559 -1.736 28 HA ARG 5 HA ARG 5 -2.398 2.643 0.487 29 HB2 ARG 5 HB2 ARG 5 -2.655 2.557 -2.527 30 HB3 ARG 5 HB1 ARG 5 -3.922 1.922 -1.476 31 HG2 ARG 5 HG2 ARG 5 -4.551 3.998 -0.750 32 HG3 ARG 5 HG1 ARG 5 -2.903 4.623 -0.789 33 HD2 ARG 5 HD2 ARG 5 -3.394 5.647 -2.749 34 HD3 ARG 5 HD1 ARG 5 -3.628 4.048 -3.484 35 HE ARG 5 HE ARG 5 -5.947 4.579 -1.966 36 HH11 ARG 5 HH21 ARG 5 -4.378 5.327 -4.916 37 HH12 ARG 5 HH22 ARG 5 -5.721 6.199 -5.575 38 HH21 ARG 5 HH11 ARG 5 -7.638 5.943 -2.698 39 HH22 ARG 5 HH12 ARG 5 -7.567 6.550 -4.318 40 H GLN 6 HN GLN 6 -0.803 0.894 -2.192 41 HA GLN 6 HA GLN 6 -1.642 -1.742 -1.461 42 HB2 GLN 6 HB2 GLN 6 -0.302 -0.593 -3.509 43 HB3 GLN 6 HB1 GLN 6 1.062 -1.282 -2.629 44 HG2 GLN 6 HG2 GLN 6 -1.302 -3.049 -2.997 45 HG3 GLN 6 HG1 GLN 6 -0.355 -2.691 -4.442 46 HE21 GLN 6 HE21 GLN 6 1.816 -3.535 -4.567 47 HE22 GLN 6 HE22 GLN 6 2.432 -4.627 -3.424 48 H LEU 7 HN LEU 7 1.428 -0.016 -0.752 49 HA LEU 7 HA LEU 7 2.584 -1.998 0.919 50 HB2 LEU 7 HB2 LEU 7 2.881 0.860 0.294 51 HB3 LEU 7 HB1 LEU 7 3.424 0.444 1.921 52 HG LEU 7 HG LEU 7 5.255 0.224 0.259 53 HD11 LEU 7 HD11 LEU 7 4.929 -1.322 2.309 54 HD12 LEU 7 HD12 LEU 7 6.050 -1.858 1.058 55 HD13 LEU 7 HD13 LEU 7 4.426 -2.543 1.140 56 HD21 LEU 7 HD21 LEU 7 4.726 -0.578 -1.782 57 HD22 LEU 7 HD22 LEU 7 3.142 -1.102 -1.213 58 HD23 LEU 7 HD23 LEU 7 4.535 -2.171 -1.051 59 H GLU 8 HN GLU 8 0.403 0.713 1.733 60 HA GLU 8 HA GLU 8 0.386 0.298 4.571 61 HB2 GLU 8 HB2 GLU 8 -0.945 1.875 2.542 62 HB3 GLU 8 HB1 GLU 8 -2.129 1.276 3.702 63 HG2 GLU 8 HG2 GLU 8 -1.352 2.618 5.350 64 HG3 GLU 8 HG1 GLU 8 0.330 2.240 4.974 65 H GLU 9 HN GLU 9 -1.249 -1.228 1.886 66 HA GLU 9 HA GLU 9 -3.207 -2.659 3.542 67 HB2 GLU 9 HB2 GLU 9 -2.520 -2.229 0.727 68 HB3 GLU 9 HB1 GLU 9 -2.974 -3.903 1.051 69 HG2 GLU 9 HG2 GLU 9 -4.687 -1.836 2.313 70 HG3 GLU 9 HG1 GLU 9 -4.785 -1.948 0.556 71 H PHE 10 HN PHE 10 0.058 -3.095 2.462 72 HA PHE 10 HA PHE 10 0.067 -6.006 3.042 73 HB2 PHE 10 HB2 PHE 10 1.228 -4.620 1.113 74 HB3 PHE 10 HB1 PHE 10 2.457 -4.322 2.342 75 HD1 PHE 10 HD2 PHE 10 0.340 -7.351 1.774 76 HD2 PHE 10 HD1 PHE 10 4.289 -5.665 1.729 77 HE1 PHE 10 HE2 PHE 10 1.294 -9.601 1.362 78 HE2 PHE 10 HE1 PHE 10 5.245 -7.914 1.315 79 HZ PHE 10 HZ PHE 10 3.748 -9.883 1.132 80 H LEU 11 HN LEU 11 0.641 -3.027 4.635 81 HA LEU 11 HA LEU 11 2.426 -4.309 6.665 82 HB2 LEU 11 HB2 LEU 11 2.244 -1.755 5.369 83 HB3 LEU 11 HB1 LEU 11 2.003 -1.519 7.101 84 HG LEU 11 HG LEU 11 4.325 -2.971 5.797 85 HD11 LEU 11 HD11 LEU 11 3.850 -0.217 6.502 86 HD12 LEU 11 HD12 LEU 11 5.279 -0.932 5.756 87 HD13 LEU 11 HD13 LEU 11 5.140 -0.868 7.513 88 HD21 LEU 11 HD21 LEU 11 5.059 -2.702 8.366 89 HD22 LEU 11 HD22 LEU 11 4.173 -4.115 7.795 90 HD23 LEU 11 HD23 LEU 11 3.315 -2.803 8.601 91 HN1 NH2 12 HN1 NH2 12 0.619 -5.469 7.774 92 HN2 NH2 12 HN2 NH2 12 -0.505 -4.612 8.714 Start of MODEL 8 1 H1 ACE 1 HA2 ACE 1 -0.098 7.503 -5.111 2 H2 ACE 1 HA3 ACE 1 0.752 7.266 -3.584 3 H3 ACE 1 HA1 ACE 1 -0.929 7.798 -3.585 4 H LEU 2 HN LEU 2 -0.354 5.500 -6.006 5 HA LEU 2 HA LEU 2 -2.041 3.527 -4.725 6 HB2 LEU 2 HB2 LEU 2 -1.634 4.118 -7.231 7 HB3 LEU 2 HB1 LEU 2 -0.230 3.059 -7.093 8 HG LEU 2 HG LEU 2 -1.834 1.310 -6.125 9 HD11 LEU 2 HD11 LEU 2 -4.132 2.296 -7.539 10 HD12 LEU 2 HD12 LEU 2 -3.615 3.514 -6.373 11 HD13 LEU 2 HD13 LEU 2 -3.991 1.878 -5.832 12 HD21 LEU 2 HD21 LEU 2 -1.122 1.971 -8.756 13 HD22 LEU 2 HD22 LEU 2 -2.856 1.660 -8.828 14 HD23 LEU 2 HD23 LEU 2 -1.764 0.425 -8.202 15 H VAL 3 HN VAL 3 1.445 3.899 -5.199 16 HA VAL 3 HA VAL 3 2.194 1.263 -4.287 17 HB VAL 3 HB VAL 3 3.543 3.962 -4.510 18 HG11 VAL 3 HG11 VAL 3 4.794 1.330 -3.665 19 HG12 VAL 3 HG12 VAL 3 4.581 2.742 -2.631 20 HG13 VAL 3 HG13 VAL 3 5.675 2.818 -4.012 21 HG21 VAL 3 HG21 VAL 3 3.103 1.651 -6.220 22 HG22 VAL 3 HG22 VAL 3 4.824 1.999 -6.053 23 HG23 VAL 3 HG23 VAL 3 3.724 3.245 -6.644 24 H GLY 4 HN GLY 4 1.387 4.289 -2.710 25 HA2 GLY 4 HA2 GLY 4 2.404 3.500 -0.089 26 HA3 GLY 4 HA1 GLY 4 1.373 4.896 -0.423 27 H ARG 5 HN ARG 5 -0.814 3.731 -1.620 28 HA ARG 5 HA ARG 5 -2.370 2.785 0.561 29 HB2 ARG 5 HB2 ARG 5 -2.545 2.817 -2.433 30 HB3 ARG 5 HB1 ARG 5 -3.739 1.873 -1.541 31 HG2 ARG 5 HG2 ARG 5 -4.397 3.829 -0.253 32 HG3 ARG 5 HG1 ARG 5 -3.116 4.789 -0.993 33 HD2 ARG 5 HD2 ARG 5 -4.679 5.390 -2.538 34 HD3 ARG 5 HD1 ARG 5 -4.507 3.744 -3.181 35 HE ARG 5 HE ARG 5 -6.393 3.056 -1.769 36 HH11 ARG 5 HH11 ARG 5 -5.495 6.126 -0.737 37 HH12 ARG 5 HH12 ARG 5 -7.106 6.753 -0.630 38 HH21 ARG 5 HH21 ARG 5 -8.566 3.982 -2.121 39 HH22 ARG 5 HH22 ARG 5 -8.845 5.539 -1.414 40 H GLN 6 HN GLN 6 -0.778 0.981 -2.085 41 HA GLN 6 HA GLN 6 -1.563 -1.640 -1.251 42 HB2 GLN 6 HB2 GLN 6 0.773 -0.503 -2.811 43 HB3 GLN 6 HB1 GLN 6 0.512 -2.238 -2.635 44 HG2 GLN 6 HG2 GLN 6 -1.975 -1.463 -3.394 45 HG3 GLN 6 HG1 GLN 6 -1.004 -0.253 -4.233 46 HE21 GLN 6 HE21 GLN 6 -1.612 -3.747 -3.969 47 HE22 GLN 6 HE22 GLN 6 -0.815 -4.166 -5.408 48 H LEU 7 HN LEU 7 1.495 0.160 -0.659 49 HA LEU 7 HA LEU 7 2.813 -1.718 0.964 50 HB2 LEU 7 HB2 LEU 7 3.193 0.857 0.114 51 HB3 LEU 7 HB1 LEU 7 2.921 1.110 1.838 52 HG LEU 7 HG LEU 7 4.610 -0.949 2.029 53 HD11 LEU 7 HD11 LEU 7 5.978 0.368 -0.237 54 HD12 LEU 7 HD12 LEU 7 4.603 -0.640 -0.688 55 HD13 LEU 7 HD13 LEU 7 5.945 -1.334 0.222 56 HD21 LEU 7 HD21 LEU 7 4.731 1.690 2.596 57 HD22 LEU 7 HD22 LEU 7 5.968 1.610 1.341 58 HD23 LEU 7 HD23 LEU 7 6.114 0.614 2.789 59 H GLU 8 HN GLU 8 0.555 0.854 2.021 60 HA GLU 8 HA GLU 8 0.521 0.081 4.789 61 HB2 GLU 8 HB2 GLU 8 -0.642 2.015 3.027 62 HB3 GLU 8 HB1 GLU 8 -1.948 1.277 3.954 63 HG2 GLU 8 HG2 GLU 8 -0.433 1.641 6.016 64 HG3 GLU 8 HG1 GLU 8 0.482 2.739 4.981 65 H GLU 9 HN GLU 9 -1.053 -1.120 1.929 66 HA GLU 9 HA GLU 9 -3.165 -2.567 3.357 67 HB2 GLU 9 HB2 GLU 9 -2.547 -1.767 0.720 68 HB3 GLU 9 HB1 GLU 9 -2.533 -3.531 0.694 69 HG2 GLU 9 HG2 GLU 9 -4.782 -3.441 0.573 70 HG3 GLU 9 HG1 GLU 9 -4.763 -2.889 2.249 71 H PHE 10 HN PHE 10 0.131 -3.119 2.386 72 HA PHE 10 HA PHE 10 -0.046 -6.048 2.799 73 HB2 PHE 10 HB2 PHE 10 1.318 -5.189 0.978 74 HB3 PHE 10 HB1 PHE 10 2.174 -4.106 2.076 75 HD1 PHE 10 HD2 PHE 10 3.657 -5.063 3.867 76 HD2 PHE 10 HD1 PHE 10 1.936 -7.487 0.767 77 HE1 PHE 10 HE2 PHE 10 5.296 -6.858 4.360 78 HE2 PHE 10 HE1 PHE 10 3.575 -9.282 1.261 79 HZ PHE 10 HZ PHE 10 5.256 -8.967 3.057 80 H LEU 11 HN LEU 11 0.656 -3.165 4.556 81 HA LEU 11 HA LEU 11 2.406 -4.389 6.560 82 HB2 LEU 11 HB2 LEU 11 1.966 -1.884 5.699 83 HB3 LEU 11 HB1 LEU 11 0.839 -1.895 7.056 84 HG LEU 11 HG LEU 11 2.832 -2.894 8.402 85 HD11 LEU 11 HD11 LEU 11 4.064 -2.937 5.996 86 HD12 LEU 11 HD12 LEU 11 4.945 -2.777 7.516 87 HD13 LEU 11 HD13 LEU 11 4.575 -1.345 6.556 88 HD21 LEU 11 HD21 LEU 11 3.333 -0.744 9.173 89 HD22 LEU 11 HD22 LEU 11 1.782 -0.482 8.375 90 HD23 LEU 11 HD23 LEU 11 3.281 -0.045 7.554 91 HN1 NH2 12 HN1 NH2 12 1.573 -4.158 9.000 92 HN2 NH2 12 HN2 NH2 12 0.013 -4.756 9.302 Start of MODEL 9 1 H1 ACE 1 HA2 ACE 1 0.644 7.120 -4.061 2 H2 ACE 1 HA3 ACE 1 -1.062 7.564 -4.019 3 H3 ACE 1 HA1 ACE 1 -0.306 7.113 -5.547 4 H LEU 2 HN LEU 2 -0.421 4.978 -6.144 5 HA LEU 2 HA LEU 2 -1.949 3.120 -4.516 6 HB2 LEU 2 HB2 LEU 2 -1.472 3.452 -7.160 7 HB3 LEU 2 HB1 LEU 2 -0.304 2.178 -6.810 8 HG LEU 2 HG LEU 2 -2.152 0.880 -5.705 9 HD11 LEU 2 HD11 LEU 2 -3.497 3.210 -5.618 10 HD12 LEU 2 HD12 LEU 2 -4.316 1.647 -5.623 11 HD13 LEU 2 HD13 LEU 2 -4.158 2.566 -7.122 12 HD21 LEU 2 HD21 LEU 2 -2.983 0.009 -7.751 13 HD22 LEU 2 HD22 LEU 2 -1.413 0.692 -8.175 14 HD23 LEU 2 HD23 LEU 2 -2.892 1.578 -8.552 15 H VAL 3 HN VAL 3 1.470 3.728 -5.058 16 HA VAL 3 HA VAL 3 2.455 1.214 -4.033 17 HB VAL 3 HB VAL 3 3.797 2.735 -5.401 18 HG11 VAL 3 HG11 VAL 3 2.585 4.737 -3.967 19 HG12 VAL 3 HG12 VAL 3 3.990 4.964 -5.008 20 HG13 VAL 3 HG13 VAL 3 4.206 4.733 -3.274 21 HG21 VAL 3 HG21 VAL 3 4.629 1.588 -2.959 22 HG22 VAL 3 HG22 VAL 3 5.373 3.187 -3.017 23 HG23 VAL 3 HG23 VAL 3 5.650 2.037 -4.325 24 H GLY 4 HN GLY 4 1.418 4.246 -2.592 25 HA2 GLY 4 HA2 GLY 4 2.406 3.546 0.079 26 HA3 GLY 4 HA1 GLY 4 1.396 4.941 -0.322 27 H ARG 5 HN ARG 5 -0.815 3.929 -1.443 28 HA ARG 5 HA ARG 5 -2.394 2.939 0.685 29 HB2 ARG 5 HB2 ARG 5 -3.249 3.960 -1.393 30 HB3 ARG 5 HB1 ARG 5 -2.667 2.579 -2.323 31 HG2 ARG 5 HG2 ARG 5 -4.392 1.242 -1.662 32 HG3 ARG 5 HG1 ARG 5 -4.408 1.906 -0.028 33 HD2 ARG 5 HD2 ARG 5 -6.426 2.739 -0.886 34 HD3 ARG 5 HD1 ARG 5 -5.319 4.075 -1.259 35 HE ARG 5 HE ARG 5 -5.074 2.358 -3.431 36 HH11 ARG 5 HH21 ARG 5 -8.033 2.716 -1.938 37 HH12 ARG 5 HH22 ARG 5 -8.840 3.436 -3.291 38 HH21 ARG 5 HH11 ARG 5 -5.933 3.843 -5.142 39 HH22 ARG 5 HH12 ARG 5 -7.649 4.076 -5.106 40 H GLN 6 HN GLN 6 -0.724 1.190 -1.926 41 HA GLN 6 HA GLN 6 -1.558 -1.454 -1.201 42 HB2 GLN 6 HB2 GLN 6 -0.578 -0.783 -3.370 43 HB3 GLN 6 HB1 GLN 6 0.954 -0.424 -2.571 44 HG2 GLN 6 HG2 GLN 6 1.479 -2.649 -2.270 45 HG3 GLN 6 HG1 GLN 6 -0.212 -3.139 -2.145 46 HE21 GLN 6 HE21 GLN 6 2.451 -3.228 -4.220 47 HE22 GLN 6 HE22 GLN 6 1.626 -3.500 -5.678 48 H LEU 7 HN LEU 7 1.409 0.410 -0.405 49 HA LEU 7 HA LEU 7 2.721 -1.544 1.160 50 HB2 LEU 7 HB2 LEU 7 2.801 1.308 0.652 51 HB3 LEU 7 HB1 LEU 7 3.146 0.982 2.351 52 HG LEU 7 HG LEU 7 4.469 -0.673 0.219 53 HD11 LEU 7 HD11 LEU 7 5.415 1.211 -0.619 54 HD12 LEU 7 HD12 LEU 7 6.345 1.239 0.878 55 HD13 LEU 7 HD13 LEU 7 4.870 2.194 0.740 56 HD21 LEU 7 HD21 LEU 7 4.490 -0.643 3.003 57 HD22 LEU 7 HD22 LEU 7 5.980 0.195 2.571 58 HD23 LEU 7 HD23 LEU 7 5.682 -1.437 1.972 59 H GLU 8 HN GLU 8 0.544 1.067 2.342 60 HA GLU 8 HA GLU 8 0.424 0.138 5.048 61 HB2 GLU 8 HB2 GLU 8 -1.174 1.904 3.225 62 HB3 GLU 8 HB1 GLU 8 -1.895 1.439 4.766 63 HG2 GLU 8 HG2 GLU 8 0.181 2.245 5.918 64 HG3 GLU 8 HG1 GLU 8 0.763 2.839 4.363 65 H GLU 9 HN GLU 9 -1.122 -0.855 2.104 66 HA GLU 9 HA GLU 9 -3.186 -2.486 3.454 67 HB2 GLU 9 HB2 GLU 9 -3.701 -1.316 1.379 68 HB3 GLU 9 HB1 GLU 9 -2.309 -2.045 0.579 69 HG2 GLU 9 HG2 GLU 9 -3.893 -3.520 -0.168 70 HG3 GLU 9 HG1 GLU 9 -3.577 -4.288 1.386 71 H PHE 10 HN PHE 10 0.072 -2.772 2.435 72 HA PHE 10 HA PHE 10 -0.049 -5.736 2.195 73 HB2 PHE 10 HB2 PHE 10 1.164 -4.488 0.496 74 HB3 PHE 10 HB1 PHE 10 2.089 -3.634 1.730 75 HD1 PHE 10 HD2 PHE 10 1.165 -7.248 1.370 76 HD2 PHE 10 HD1 PHE 10 4.316 -4.338 1.589 77 HE1 PHE 10 HE2 PHE 10 2.849 -9.070 1.372 78 HE2 PHE 10 HE1 PHE 10 5.998 -6.158 1.592 79 HZ PHE 10 HZ PHE 10 5.265 -8.524 1.485 80 H LEU 11 HN LEU 11 0.623 -3.289 4.497 81 HA LEU 11 HA LEU 11 2.708 -4.069 6.093 82 HB2 LEU 11 HB2 LEU 11 1.124 -2.253 6.579 83 HB3 LEU 11 HB1 LEU 11 -0.134 -3.433 6.950 84 HG LEU 11 HG LEU 11 1.347 -4.346 8.763 85 HD11 LEU 11 HD11 LEU 11 3.471 -3.625 9.018 86 HD12 LEU 11 HD12 LEU 11 2.971 -1.934 8.962 87 HD13 LEU 11 HD13 LEU 11 3.289 -2.810 7.464 88 HD21 LEU 11 HD21 LEU 11 1.164 -1.524 9.546 89 HD22 LEU 11 HD22 LEU 11 0.323 -2.926 10.206 90 HD23 LEU 11 HD23 LEU 11 -0.305 -2.117 8.770 91 HN1 NH2 12 HN1 NH2 12 -0.364 -5.869 5.759 92 HN2 NH2 12 HN2 NH2 12 0.126 -7.213 6.674 Start of MODEL 10 1 H1 ACE 1 HA2 ACE 1 -0.380 7.713 -4.567 2 H2 ACE 1 HA3 ACE 1 1.202 6.992 -4.276 3 H3 ACE 1 HA1 ACE 1 0.126 7.334 -2.921 4 H LEU 2 HN LEU 2 0.153 5.459 -5.976 5 HA LEU 2 HA LEU 2 -1.924 3.630 -5.146 6 HB2 LEU 2 HB2 LEU 2 -0.147 4.157 -7.381 7 HB3 LEU 2 HB1 LEU 2 -0.231 2.426 -7.061 8 HG LEU 2 HG LEU 2 -2.655 4.219 -7.355 9 HD11 LEU 2 HD11 LEU 2 -2.338 4.067 -9.579 10 HD12 LEU 2 HD12 LEU 2 -2.475 2.314 -9.444 11 HD13 LEU 2 HD13 LEU 2 -0.893 3.086 -9.334 12 HD21 LEU 2 HD21 LEU 2 -3.214 2.306 -6.046 13 HD22 LEU 2 HD22 LEU 2 -2.222 1.242 -7.044 14 HD23 LEU 2 HD23 LEU 2 -3.725 1.908 -7.686 15 H VAL 3 HN VAL 3 1.634 3.449 -5.246 16 HA VAL 3 HA VAL 3 1.754 0.810 -4.040 17 HB VAL 3 HB VAL 3 3.467 2.185 -5.481 18 HG11 VAL 3 HG11 VAL 3 4.753 3.767 -4.465 19 HG12 VAL 3 HG12 VAL 3 4.800 2.888 -2.939 20 HG13 VAL 3 HG13 VAL 3 3.400 3.883 -3.338 21 HG21 VAL 3 HG21 VAL 3 5.169 0.729 -4.778 22 HG22 VAL 3 HG22 VAL 3 3.700 -0.107 -4.277 23 HG23 VAL 3 HG23 VAL 3 4.653 0.788 -3.093 24 H GLY 4 HN GLY 4 1.244 4.005 -2.862 25 HA2 GLY 4 HA2 GLY 4 2.215 3.583 -0.156 26 HA3 GLY 4 HA1 GLY 4 1.141 4.888 -0.677 27 H ARG 5 HN ARG 5 -1.002 3.597 -1.716 28 HA ARG 5 HA ARG 5 -2.493 2.728 0.577 29 HB2 ARG 5 HB2 ARG 5 -2.833 2.402 -2.422 30 HB3 ARG 5 HB1 ARG 5 -4.076 1.928 -1.261 31 HG2 ARG 5 HG2 ARG 5 -3.735 4.358 -0.326 32 HG3 ARG 5 HG1 ARG 5 -3.058 4.677 -1.922 33 HD2 ARG 5 HD2 ARG 5 -5.476 3.180 -2.281 34 HD3 ARG 5 HD1 ARG 5 -5.820 4.543 -1.195 35 HE ARG 5 HE ARG 5 -5.394 4.852 -3.955 36 HH11 ARG 5 HH21 ARG 5 -4.944 6.406 -0.987 37 HH12 ARG 5 HH22 ARG 5 -4.030 7.729 -1.629 38 HH21 ARG 5 HH11 ARG 5 -3.807 6.366 -4.814 39 HH22 ARG 5 HH12 ARG 5 -3.386 7.706 -3.800 40 H GLN 6 HN GLN 6 -0.733 0.994 -1.964 41 HA GLN 6 HA GLN 6 -1.470 -1.679 -1.180 42 HB2 GLN 6 HB2 GLN 6 0.648 -0.318 -2.815 43 HB3 GLN 6 HB1 GLN 6 0.874 -2.022 -2.417 44 HG2 GLN 6 HG2 GLN 6 -1.578 -2.301 -3.250 45 HG3 GLN 6 HG1 GLN 6 -1.325 -0.738 -4.029 46 HE21 GLN 6 HE21 GLN 6 -1.181 -3.959 -4.723 47 HE22 GLN 6 HE22 GLN 6 0.048 -3.955 -5.894 48 H LEU 7 HN LEU 7 1.107 0.557 -0.168 49 HA LEU 7 HA LEU 7 2.645 -1.339 1.357 50 HB2 LEU 7 HB2 LEU 7 2.459 1.553 0.898 51 HB3 LEU 7 HB1 LEU 7 2.973 1.156 2.538 52 HG LEU 7 HG LEU 7 4.237 -0.316 0.259 53 HD11 LEU 7 HD11 LEU 7 4.386 2.581 0.702 54 HD12 LEU 7 HD12 LEU 7 4.913 1.631 -0.686 55 HD13 LEU 7 HD13 LEU 7 5.963 1.791 0.722 56 HD21 LEU 7 HD21 LEU 7 4.877 -1.034 2.446 57 HD22 LEU 7 HD22 LEU 7 5.045 0.626 3.018 58 HD23 LEU 7 HD23 LEU 7 6.210 -0.033 1.871 59 H GLU 8 HN GLU 8 0.226 1.088 2.389 60 HA GLU 8 HA GLU 8 0.127 0.266 5.133 61 HB2 GLU 8 HB2 GLU 8 -0.715 2.411 4.090 62 HB3 GLU 8 HB1 GLU 8 -2.045 1.487 3.390 63 HG2 GLU 8 HG2 GLU 8 -1.493 1.415 6.356 64 HG3 GLU 8 HG1 GLU 8 -2.483 2.688 5.639 65 H GLU 9 HN GLU 9 -1.298 -0.944 2.190 66 HA GLU 9 HA GLU 9 -3.162 -2.744 3.632 67 HB2 GLU 9 HB2 GLU 9 -3.853 -1.580 1.569 68 HB3 GLU 9 HB1 GLU 9 -2.512 -2.318 0.693 69 HG2 GLU 9 HG2 GLU 9 -3.903 -4.029 0.209 70 HG3 GLU 9 HG1 GLU 9 -3.817 -4.472 1.914 71 H PHE 10 HN PHE 10 0.051 -2.718 2.476 72 HA PHE 10 HA PHE 10 0.177 -5.682 2.212 73 HB2 PHE 10 HB2 PHE 10 1.175 -4.295 0.452 74 HB3 PHE 10 HB1 PHE 10 2.133 -3.426 1.650 75 HD1 PHE 10 HD2 PHE 10 1.387 -7.064 1.102 76 HD2 PHE 10 HD1 PHE 10 4.386 -4.009 1.468 77 HE1 PHE 10 HE2 PHE 10 3.163 -8.787 0.929 78 HE2 PHE 10 HE1 PHE 10 6.164 -5.733 1.292 79 HZ PHE 10 HZ PHE 10 5.551 -8.123 1.025 80 H LEU 11 HN LEU 11 0.765 -3.147 4.455 81 HA LEU 11 HA LEU 11 2.667 -4.843 6.034 82 HB2 LEU 11 HB2 LEU 11 2.821 -2.248 5.239 83 HB3 LEU 11 HB1 LEU 11 2.040 -2.047 6.808 84 HG LEU 11 HG LEU 11 3.845 -3.537 7.782 85 HD11 LEU 11 HD11 LEU 11 5.875 -3.863 6.476 86 HD12 LEU 11 HD12 LEU 11 5.185 -2.970 5.121 87 HD13 LEU 11 HD13 LEU 11 4.508 -4.532 5.583 88 HD21 LEU 11 HD21 LEU 11 4.020 -0.775 6.853 89 HD22 LEU 11 HD22 LEU 11 5.613 -1.514 7.016 90 HD23 LEU 11 HD23 LEU 11 4.517 -1.466 8.396 91 HN1 NH2 12 HN1 NH2 12 0.533 -6.131 6.623 92 HN2 NH2 12 HN2 NH2 12 -0.350 -5.547 7.951 Start of MODEL 11 1 H1 ACE 1 HA2 ACE 1 -1.091 7.622 -3.688 2 H2 ACE 1 HA3 ACE 1 -0.047 7.354 -5.083 3 H3 ACE 1 HA1 ACE 1 0.597 7.169 -3.451 4 H LEU 2 HN LEU 2 -0.096 5.336 -5.977 5 HA LEU 2 HA LEU 2 -1.846 3.292 -4.906 6 HB2 LEU 2 HB2 LEU 2 0.236 3.341 -7.115 7 HB3 LEU 2 HB1 LEU 2 -0.902 2.017 -6.861 8 HG LEU 2 HG LEU 2 -2.081 4.739 -6.993 9 HD11 LEU 2 HD11 LEU 2 -1.700 5.148 -9.228 10 HD12 LEU 2 HD12 LEU 2 -1.499 3.439 -9.616 11 HD13 LEU 2 HD13 LEU 2 -0.186 4.329 -8.845 12 HD21 LEU 2 HD21 LEU 2 -3.063 2.552 -8.707 13 HD22 LEU 2 HD22 LEU 2 -3.937 3.541 -7.537 14 HD23 LEU 2 HD23 LEU 2 -3.011 2.144 -6.992 15 H VAL 3 HN VAL 3 1.668 3.772 -5.015 16 HA VAL 3 HA VAL 3 2.356 1.196 -3.886 17 HB VAL 3 HB VAL 3 3.876 3.819 -3.771 18 HG11 VAL 3 HG11 VAL 3 5.751 2.002 -4.220 19 HG12 VAL 3 HG12 VAL 3 4.557 0.911 -3.516 20 HG13 VAL 3 HG13 VAL 3 5.154 2.284 -2.584 21 HG21 VAL 3 HG21 VAL 3 3.450 3.737 -6.043 22 HG22 VAL 3 HG22 VAL 3 3.227 1.988 -6.044 23 HG23 VAL 3 HG23 VAL 3 4.853 2.669 -5.979 24 H GLY 4 HN GLY 4 1.305 4.260 -2.581 25 HA2 GLY 4 HA2 GLY 4 2.191 3.710 0.149 26 HA3 GLY 4 HA1 GLY 4 1.122 5.024 -0.350 27 H ARG 5 HN ARG 5 -0.937 3.690 -1.579 28 HA ARG 5 HA ARG 5 -2.497 2.724 0.634 29 HB2 ARG 5 HB2 ARG 5 -3.168 3.790 -1.630 30 HB3 ARG 5 HB1 ARG 5 -2.997 2.165 -2.296 31 HG2 ARG 5 HG2 ARG 5 -4.512 2.036 0.150 32 HG3 ARG 5 HG1 ARG 5 -5.234 3.236 -0.923 33 HD2 ARG 5 HD2 ARG 5 -4.652 1.173 -2.670 34 HD3 ARG 5 HD1 ARG 5 -5.153 0.311 -1.201 35 HE ARG 5 HE ARG 5 -6.816 2.277 -2.692 36 HH11 ARG 5 HH21 ARG 5 -6.967 -0.725 -1.406 37 HH12 ARG 5 HH22 ARG 5 -8.360 -0.467 -0.409 38 HH21 ARG 5 HH11 ARG 5 -8.354 2.975 -0.834 39 HH22 ARG 5 HH12 ARG 5 -9.145 1.628 -0.085 40 H GLN 6 HN GLN 6 -0.868 1.058 -2.074 41 HA GLN 6 HA GLN 6 -1.673 -1.605 -1.364 42 HB2 GLN 6 HB2 GLN 6 -0.798 -0.929 -3.561 43 HB3 GLN 6 HB1 GLN 6 0.755 -0.518 -2.831 44 HG2 GLN 6 HG2 GLN 6 1.106 -2.845 -2.175 45 HG3 GLN 6 HG1 GLN 6 -0.487 -3.284 -2.793 46 HE21 GLN 6 HE21 GLN 6 2.003 -4.427 -3.789 47 HE22 GLN 6 HE22 GLN 6 2.158 -3.960 -5.414 48 H LEU 7 HN LEU 7 1.420 0.130 -0.769 49 HA LEU 7 HA LEU 7 2.681 -1.860 0.800 50 HB2 LEU 7 HB2 LEU 7 3.620 0.290 -0.153 51 HB3 LEU 7 HB1 LEU 7 2.815 1.150 1.159 52 HG LEU 7 HG LEU 7 4.064 -0.215 2.806 53 HD11 LEU 7 HD11 LEU 7 4.940 -1.556 0.294 54 HD12 LEU 7 HD12 LEU 7 4.653 -2.243 1.893 55 HD13 LEU 7 HD13 LEU 7 6.151 -1.371 1.563 56 HD21 LEU 7 HD21 LEU 7 5.545 1.377 0.721 57 HD22 LEU 7 HD22 LEU 7 6.412 0.664 2.080 58 HD23 LEU 7 HD23 LEU 7 5.128 1.837 2.372 59 H GLU 8 HN GLU 8 0.645 0.884 1.867 60 HA GLU 8 HA GLU 8 0.677 0.240 4.660 61 HB2 GLU 8 HB2 GLU 8 -0.046 2.372 3.386 62 HB3 GLU 8 HB1 GLU 8 -1.584 1.547 3.130 63 HG2 GLU 8 HG2 GLU 8 -1.420 1.127 5.742 64 HG3 GLU 8 HG1 GLU 8 -0.371 2.544 5.681 65 H GLU 9 HN GLU 9 -1.081 -1.011 1.926 66 HA GLU 9 HA GLU 9 -3.131 -2.363 3.543 67 HB2 GLU 9 HB2 GLU 9 -2.433 -1.892 0.710 68 HB3 GLU 9 HB1 GLU 9 -3.196 -3.452 1.021 69 HG2 GLU 9 HG2 GLU 9 -4.802 -1.879 2.512 70 HG3 GLU 9 HG1 GLU 9 -4.319 -0.712 1.281 71 H PHE 10 HN PHE 10 0.068 -3.012 2.394 72 HA PHE 10 HA PHE 10 -0.218 -5.948 2.742 73 HB2 PHE 10 HB2 PHE 10 1.020 -4.868 0.831 74 HB3 PHE 10 HB1 PHE 10 2.175 -4.230 2.002 75 HD1 PHE 10 HD1 PHE 10 0.652 -7.420 0.781 76 HD2 PHE 10 HD2 PHE 10 3.982 -5.548 2.747 77 HE1 PHE 10 HE1 PHE 10 1.886 -9.571 0.741 78 HE2 PHE 10 HE2 PHE 10 5.215 -7.699 2.705 79 HZ PHE 10 HZ PHE 10 4.167 -9.710 1.702 80 H LEU 11 HN LEU 11 0.725 -3.143 4.498 81 HA LEU 11 HA LEU 11 1.877 -4.886 6.652 82 HB2 LEU 11 HB2 LEU 11 3.620 -3.256 6.982 83 HB3 LEU 11 HB1 LEU 11 3.560 -3.588 5.250 84 HG LEU 11 HG LEU 11 1.822 -1.577 5.276 85 HD11 LEU 11 HD11 LEU 11 3.354 -1.363 7.845 86 HD12 LEU 11 HD12 LEU 11 1.669 -0.959 7.512 87 HD13 LEU 11 HD13 LEU 11 2.958 0.115 6.968 88 HD21 LEU 11 HD21 LEU 11 4.011 -1.704 4.066 89 HD22 LEU 11 HD22 LEU 11 4.812 -1.126 5.526 90 HD23 LEU 11 HD23 LEU 11 3.660 -0.090 4.683 91 HN1 NH2 12 HN1 NH2 12 1.809 -3.619 8.845 92 HN2 NH2 12 HN2 NH2 12 0.462 -2.623 9.119 Start of MODEL 12 1 H1 ACE 1 HA2 ACE 1 1.136 7.034 -4.353 2 H2 ACE 1 HA3 ACE 1 0.064 7.467 -3.021 3 H3 ACE 1 HA1 ACE 1 -0.456 7.715 -4.689 4 H LEU 2 HN LEU 2 -0.119 5.453 -5.989 5 HA LEU 2 HA LEU 2 -2.051 3.626 -4.860 6 HB2 LEU 2 HB2 LEU 2 -0.170 3.662 -7.227 7 HB3 LEU 2 HB1 LEU 2 -1.185 2.258 -6.898 8 HG LEU 2 HG LEU 2 -2.196 5.096 -7.255 9 HD11 LEU 2 HD11 LEU 2 -2.554 4.642 -9.458 10 HD12 LEU 2 HD12 LEU 2 -2.997 2.965 -9.137 11 HD13 LEU 2 HD13 LEU 2 -1.297 3.426 -9.231 12 HD21 LEU 2 HD21 LEU 2 -3.974 4.260 -6.123 13 HD22 LEU 2 HD22 LEU 2 -3.376 2.604 -6.250 14 HD23 LEU 2 HD23 LEU 2 -4.294 3.314 -7.578 15 H VAL 3 HN VAL 3 1.485 3.577 -5.248 16 HA VAL 3 HA VAL 3 1.827 0.929 -4.104 17 HB VAL 3 HB VAL 3 3.458 3.215 -5.061 18 HG11 VAL 3 HG11 VAL 3 5.540 2.144 -4.005 19 HG12 VAL 3 HG12 VAL 3 4.433 1.362 -2.878 20 HG13 VAL 3 HG13 VAL 3 4.535 3.122 -2.936 21 HG21 VAL 3 HG21 VAL 3 3.465 1.522 -6.611 22 HG22 VAL 3 HG22 VAL 3 3.233 0.268 -5.393 23 HG23 VAL 3 HG23 VAL 3 4.833 0.964 -5.649 24 H GLY 4 HN GLY 4 1.277 4.096 -2.833 25 HA2 GLY 4 HA2 GLY 4 2.427 3.600 -0.202 26 HA3 GLY 4 HA1 GLY 4 1.372 4.951 -0.635 27 H ARG 5 HN ARG 5 -0.902 3.749 -1.534 28 HA ARG 5 HA ARG 5 -2.166 2.847 0.902 29 HB2 ARG 5 HB2 ARG 5 -4.093 2.470 -0.610 30 HB3 ARG 5 HB1 ARG 5 -3.319 4.015 -0.951 31 HG2 ARG 5 HG2 ARG 5 -2.544 3.332 -2.996 32 HG3 ARG 5 HG1 ARG 5 -2.311 1.668 -2.472 33 HD2 ARG 5 HD2 ARG 5 -4.211 1.216 -3.646 34 HD3 ARG 5 HD1 ARG 5 -5.065 1.991 -2.298 35 HE ARG 5 HE ARG 5 -4.025 3.962 -4.142 36 HH11 ARG 5 HH21 ARG 5 -5.626 1.794 -5.691 37 HH12 ARG 5 HH22 ARG 5 -7.182 2.554 -5.755 38 HH21 ARG 5 HH11 ARG 5 -6.426 4.901 -3.315 39 HH22 ARG 5 HH12 ARG 5 -7.635 4.316 -4.410 40 H GLN 6 HN GLN 6 -0.619 1.231 -1.802 41 HA GLN 6 HA GLN 6 -1.571 -1.444 -1.272 42 HB2 GLN 6 HB2 GLN 6 -0.618 -0.765 -3.413 43 HB3 GLN 6 HB1 GLN 6 0.892 -0.295 -2.632 44 HG2 GLN 6 HG2 GLN 6 0.017 -3.085 -2.140 45 HG3 GLN 6 HG1 GLN 6 0.509 -2.719 -3.794 46 HE21 GLN 6 HE21 GLN 6 2.575 -0.883 -3.428 47 HE22 GLN 6 HE22 GLN 6 3.837 -1.595 -2.544 48 H LEU 7 HN LEU 7 1.354 0.387 -0.334 49 HA LEU 7 HA LEU 7 2.642 -1.679 1.146 50 HB2 LEU 7 HB2 LEU 7 3.346 0.740 0.389 51 HB3 LEU 7 HB1 LEU 7 2.672 1.226 1.944 52 HG LEU 7 HG LEU 7 4.299 -1.084 2.373 53 HD11 LEU 7 HD11 LEU 7 5.561 -0.675 0.402 54 HD12 LEU 7 HD12 LEU 7 6.499 0.071 1.698 55 HD13 LEU 7 HD13 LEU 7 5.508 1.073 0.638 56 HD21 LEU 7 HD21 LEU 7 4.500 1.851 3.087 57 HD22 LEU 7 HD22 LEU 7 5.625 0.642 3.707 58 HD23 LEU 7 HD23 LEU 7 3.909 0.534 4.100 59 H GLU 8 HN GLU 8 0.221 0.760 2.119 60 HA GLU 8 HA GLU 8 0.116 -0.018 4.899 61 HB2 GLU 8 HB2 GLU 8 -0.967 1.930 3.211 62 HB3 GLU 8 HB1 GLU 8 -2.371 0.979 3.699 63 HG2 GLU 8 HG2 GLU 8 -1.601 1.215 6.089 64 HG3 GLU 8 HG1 GLU 8 -0.367 2.340 5.519 65 H GLU 9 HN GLU 9 -1.318 -1.215 1.933 66 HA GLU 9 HA GLU 9 -3.281 -2.942 3.260 67 HB2 GLU 9 HB2 GLU 9 -3.293 -1.883 0.885 68 HB3 GLU 9 HB1 GLU 9 -2.195 -3.194 0.448 69 HG2 GLU 9 HG2 GLU 9 -4.626 -3.994 1.949 70 HG3 GLU 9 HG1 GLU 9 -4.892 -3.417 0.303 71 H PHE 10 HN PHE 10 0.045 -3.058 2.317 72 HA PHE 10 HA PHE 10 0.210 -6.008 2.727 73 HB2 PHE 10 HB2 PHE 10 1.204 -4.677 0.745 74 HB3 PHE 10 HB1 PHE 10 2.385 -4.066 1.904 75 HD1 PHE 10 HD1 PHE 10 4.024 -5.560 2.947 76 HD2 PHE 10 HD2 PHE 10 1.194 -7.016 0.062 77 HE1 PHE 10 HE1 PHE 10 5.351 -7.640 2.695 78 HE2 PHE 10 HE2 PHE 10 2.520 -9.099 -0.189 79 HZ PHE 10 HZ PHE 10 4.599 -9.409 1.128 80 H LEU 11 HN LEU 11 0.563 -3.069 4.392 81 HA LEU 11 HA LEU 11 1.705 -2.450 6.376 82 HB2 LEU 11 HB2 LEU 11 -0.130 -3.939 7.069 83 HB3 LEU 11 HB1 LEU 11 0.922 -5.340 6.862 84 HG LEU 11 HG LEU 11 2.437 -4.486 8.596 85 HD11 LEU 11 HD11 LEU 11 0.495 -2.169 8.576 86 HD12 LEU 11 HD12 LEU 11 2.247 -2.124 8.376 87 HD13 LEU 11 HD13 LEU 11 1.549 -2.493 9.954 88 HD21 LEU 11 HD21 LEU 11 0.404 -4.255 10.419 89 HD22 LEU 11 HD22 LEU 11 0.999 -5.793 9.789 90 HD23 LEU 11 HD23 LEU 11 -0.427 -5.038 9.074 91 HN1 NH2 12 HN1 NH2 12 3.947 -2.216 5.674 92 HN2 NH2 12 HN2 NH2 12 5.094 -3.449 5.902 Start of MODEL 13 1 H1 ACE 1 HA2 ACE 1 0.049 7.288 -3.164 2 H2 ACE 1 HA3 ACE 1 -0.984 7.531 -4.574 3 H3 ACE 1 HA1 ACE 1 0.708 7.083 -4.787 4 H LEU 2 HN LEU 2 -0.096 5.234 -6.057 5 HA LEU 2 HA LEU 2 -1.787 3.205 -4.893 6 HB2 LEU 2 HB2 LEU 2 -0.786 1.865 -6.827 7 HB3 LEU 2 HB1 LEU 2 -1.558 3.384 -7.280 8 HG LEU 2 HG LEU 2 1.195 3.882 -6.604 9 HD11 LEU 2 HD11 LEU 2 0.789 1.330 -7.774 10 HD12 LEU 2 HD12 LEU 2 2.319 2.177 -7.548 11 HD13 LEU 2 HD13 LEU 2 1.413 2.379 -9.048 12 HD21 LEU 2 HD21 LEU 2 1.032 4.392 -9.233 13 HD22 LEU 2 HD22 LEU 2 0.285 5.446 -8.034 14 HD23 LEU 2 HD23 LEU 2 -0.691 4.252 -8.888 15 H VAL 3 HN VAL 3 1.652 3.876 -4.802 16 HA VAL 3 HA VAL 3 2.424 1.259 -3.759 17 HB VAL 3 HB VAL 3 3.816 3.959 -3.682 18 HG11 VAL 3 HG11 VAL 3 4.779 1.103 -3.396 19 HG12 VAL 3 HG12 VAL 3 4.925 2.408 -2.220 20 HG13 VAL 3 HG13 VAL 3 5.865 2.456 -3.710 21 HG21 VAL 3 HG21 VAL 3 4.972 2.979 -5.753 22 HG22 VAL 3 HG22 VAL 3 3.306 3.514 -5.971 23 HG23 VAL 3 HG23 VAL 3 3.664 1.796 -5.793 24 H GLY 4 HN GLY 4 1.266 4.290 -2.465 25 HA2 GLY 4 HA2 GLY 4 2.091 3.738 0.285 26 HA3 GLY 4 HA1 GLY 4 1.020 5.043 -0.235 27 H ARG 5 HN ARG 5 -0.981 3.661 -1.539 28 HA ARG 5 HA ARG 5 -2.583 2.671 0.642 29 HB2 ARG 5 HB2 ARG 5 -2.746 2.809 -2.360 30 HB3 ARG 5 HB1 ARG 5 -3.966 1.895 -1.470 31 HG2 ARG 5 HG2 ARG 5 -4.405 3.911 -0.070 32 HG3 ARG 5 HG1 ARG 5 -3.257 4.815 -1.058 33 HD2 ARG 5 HD2 ARG 5 -4.627 4.516 -3.041 34 HD3 ARG 5 HD1 ARG 5 -5.718 3.421 -2.169 35 HE ARG 5 HE ARG 5 -6.692 5.308 -1.124 36 HH11 ARG 5 HH11 ARG 5 -5.996 6.975 -3.469 37 HH12 ARG 5 HH12 ARG 5 -5.084 8.268 -2.764 38 HH21 ARG 5 HH21 ARG 5 -4.497 6.584 0.210 39 HH22 ARG 5 HH22 ARG 5 -4.236 8.046 -0.680 40 H GLN 6 HN GLN 6 -0.897 1.049 -2.059 41 HA GLN 6 HA GLN 6 -1.682 -1.628 -1.374 42 HB2 GLN 6 HB2 GLN 6 0.487 -0.296 -2.980 43 HB3 GLN 6 HB1 GLN 6 0.517 -2.046 -2.755 44 HG2 GLN 6 HG2 GLN 6 -2.086 -1.706 -3.429 45 HG3 GLN 6 HG1 GLN 6 -1.360 -0.376 -4.331 46 HE21 GLN 6 HE21 GLN 6 1.231 -1.778 -4.731 47 HE22 GLN 6 HE22 GLN 6 0.936 -2.997 -5.874 48 H LEU 7 HN LEU 7 1.361 0.172 -0.718 49 HA LEU 7 HA LEU 7 2.624 -1.853 0.838 50 HB2 LEU 7 HB2 LEU 7 3.635 0.229 -0.137 51 HB3 LEU 7 HB1 LEU 7 2.800 1.167 1.102 52 HG LEU 7 HG LEU 7 4.181 -1.019 2.358 53 HD11 LEU 7 HD11 LEU 7 6.514 -0.207 1.809 54 HD12 LEU 7 HD12 LEU 7 5.812 0.699 0.470 55 HD13 LEU 7 HD13 LEU 7 5.709 -1.061 0.495 56 HD21 LEU 7 HD21 LEU 7 3.712 0.876 3.662 57 HD22 LEU 7 HD22 LEU 7 4.249 1.992 2.406 58 HD23 LEU 7 HD23 LEU 7 5.434 1.067 3.328 59 H GLU 8 HN GLU 8 0.560 0.888 1.848 60 HA GLU 8 HA GLU 8 0.641 0.303 4.663 61 HB2 GLU 8 HB2 GLU 8 -1.188 1.820 2.793 62 HB3 GLU 8 HB1 GLU 8 -1.529 1.722 4.522 63 HG2 GLU 8 HG2 GLU 8 1.235 2.493 3.683 64 HG3 GLU 8 HG1 GLU 8 -0.044 3.697 3.523 65 H GLU 9 HN GLU 9 -1.139 -1.006 1.973 66 HA GLU 9 HA GLU 9 -3.154 -2.329 3.684 67 HB2 GLU 9 HB2 GLU 9 -3.539 -1.346 1.369 68 HB3 GLU 9 HB1 GLU 9 -2.560 -2.667 0.729 69 HG2 GLU 9 HG2 GLU 9 -4.577 -3.655 2.574 70 HG3 GLU 9 HG1 GLU 9 -5.309 -2.742 1.254 71 H PHE 10 HN PHE 10 -0.015 -2.959 2.420 72 HA PHE 10 HA PHE 10 -0.320 -5.909 2.725 73 HB2 PHE 10 HB2 PHE 10 1.004 -4.215 0.936 74 HB3 PHE 10 HB1 PHE 10 2.294 -4.858 1.953 75 HD1 PHE 10 HD1 PHE 10 1.860 -7.503 2.551 76 HD2 PHE 10 HD2 PHE 10 0.556 -5.442 -0.985 77 HE1 PHE 10 HE1 PHE 10 1.747 -9.662 1.335 78 HE2 PHE 10 HE2 PHE 10 0.443 -7.600 -2.200 79 HZ PHE 10 HZ PHE 10 1.039 -9.710 -1.041 80 H LEU 11 HN LEU 11 0.727 -3.146 4.435 81 HA LEU 11 HA LEU 11 2.335 -4.860 6.308 82 HB2 LEU 11 HB2 LEU 11 3.251 -2.817 4.787 83 HB3 LEU 11 HB1 LEU 11 2.716 -1.910 6.202 84 HG LEU 11 HG LEU 11 5.073 -2.595 6.440 85 HD11 LEU 11 HD11 LEU 11 3.718 -2.424 8.469 86 HD12 LEU 11 HD12 LEU 11 4.841 -3.775 8.623 87 HD13 LEU 11 HD13 LEU 11 3.144 -4.077 8.252 88 HD21 LEU 11 HD21 LEU 11 4.218 -5.462 6.644 89 HD22 LEU 11 HD22 LEU 11 5.798 -4.794 6.235 90 HD23 LEU 11 HD23 LEU 11 4.499 -4.777 5.043 91 HN1 NH2 12 HN1 NH2 12 -0.239 -4.983 7.017 92 HN2 NH2 12 HN2 NH2 12 -0.661 -3.862 8.221 Start of MODEL 14 1 H1 ACE 1 HA2 ACE 1 0.264 7.284 -3.021 2 H2 ACE 1 HA3 ACE 1 -1.031 7.725 -4.135 3 H3 ACE 1 HA1 ACE 1 0.544 7.239 -4.762 4 H LEU 2 HN LEU 2 -0.315 5.468 -5.972 5 HA LEU 2 HA LEU 2 -2.034 3.469 -4.787 6 HB2 LEU 2 HB2 LEU 2 -1.381 2.208 -6.873 7 HB3 LEU 2 HB1 LEU 2 -1.962 3.841 -7.187 8 HG LEU 2 HG LEU 2 0.928 3.726 -6.708 9 HD11 LEU 2 HD11 LEU 2 1.600 2.325 -8.393 10 HD12 LEU 2 HD12 LEU 2 0.195 2.691 -9.393 11 HD13 LEU 2 HD13 LEU 2 0.055 1.542 -8.063 12 HD21 LEU 2 HD21 LEU 2 0.915 5.430 -8.262 13 HD22 LEU 2 HD22 LEU 2 -0.784 5.500 -7.789 14 HD23 LEU 2 HD23 LEU 2 -0.311 4.649 -9.260 15 H VAL 3 HN VAL 3 1.433 3.957 -4.925 16 HA VAL 3 HA VAL 3 2.092 1.229 -4.060 17 HB VAL 3 HB VAL 3 4.350 2.122 -4.014 18 HG11 VAL 3 HG11 VAL 3 3.435 3.800 -6.239 19 HG12 VAL 3 HG12 VAL 3 2.709 2.193 -6.238 20 HG13 VAL 3 HG13 VAL 3 4.464 2.367 -6.263 21 HG21 VAL 3 HG21 VAL 3 3.949 4.170 -2.771 22 HG22 VAL 3 HG22 VAL 3 2.970 4.821 -4.085 23 HG23 VAL 3 HG23 VAL 3 4.705 4.593 -4.306 24 H GLY 4 HN GLY 4 1.282 4.296 -2.624 25 HA2 GLY 4 HA2 GLY 4 2.322 3.703 0.032 26 HA3 GLY 4 HA1 GLY 4 1.206 5.011 -0.374 27 H ARG 5 HN ARG 5 -0.878 3.611 -1.538 28 HA ARG 5 HA ARG 5 -2.304 2.591 0.756 29 HB2 ARG 5 HB2 ARG 5 -2.727 3.266 -2.022 30 HB3 ARG 5 HB1 ARG 5 -3.498 1.720 -1.668 31 HG2 ARG 5 HG2 ARG 5 -4.958 2.640 -0.130 32 HG3 ARG 5 HG1 ARG 5 -3.851 3.948 0.293 33 HD2 ARG 5 HD2 ARG 5 -4.990 5.301 -1.124 34 HD3 ARG 5 HD1 ARG 5 -4.479 4.261 -2.468 35 HE ARG 5 HE ARG 5 -6.484 2.813 -1.903 36 HH11 ARG 5 HH21 ARG 5 -7.031 5.759 -2.865 37 HH12 ARG 5 HH22 ARG 5 -8.409 6.125 -1.883 38 HH21 ARG 5 HH11 ARG 5 -7.948 3.421 0.237 39 HH22 ARG 5 HH12 ARG 5 -8.926 4.804 -0.124 40 H GLN 6 HN GLN 6 -0.742 1.048 -2.056 41 HA GLN 6 HA GLN 6 -1.465 -1.652 -1.502 42 HB2 GLN 6 HB2 GLN 6 -0.322 -0.497 -3.537 43 HB3 GLN 6 HB1 GLN 6 1.182 -0.765 -2.655 44 HG2 GLN 6 HG2 GLN 6 1.216 -2.907 -3.339 45 HG3 GLN 6 HG1 GLN 6 -0.349 -3.184 -2.571 46 HE21 GLN 6 HE21 GLN 6 -1.833 -3.976 -4.053 47 HE22 GLN 6 HE22 GLN 6 -1.924 -3.527 -5.688 48 H LEU 7 HN LEU 7 1.620 0.031 -0.728 49 HA LEU 7 HA LEU 7 2.717 -2.024 0.905 50 HB2 LEU 7 HB2 LEU 7 3.080 0.871 0.394 51 HB3 LEU 7 HB1 LEU 7 3.697 0.313 1.950 52 HG LEU 7 HG LEU 7 4.404 -0.804 -0.778 53 HD11 LEU 7 HD11 LEU 7 5.533 1.310 -0.208 54 HD12 LEU 7 HD12 LEU 7 6.677 -0.031 -0.168 55 HD13 LEU 7 HD13 LEU 7 6.042 0.629 1.338 56 HD21 LEU 7 HD21 LEU 7 4.503 -1.976 1.889 57 HD22 LEU 7 HD22 LEU 7 6.110 -1.870 1.171 58 HD23 LEU 7 HD23 LEU 7 4.823 -2.731 0.327 59 H GLU 8 HN GLU 8 0.638 0.756 1.728 60 HA GLU 8 HA GLU 8 0.571 0.294 4.566 61 HB2 GLU 8 HB2 GLU 8 -0.075 2.395 3.398 62 HB3 GLU 8 HB1 GLU 8 -1.453 1.559 2.681 63 HG2 GLU 8 HG2 GLU 8 -2.658 1.622 4.609 64 HG3 GLU 8 HG1 GLU 8 -1.245 1.300 5.616 65 H GLU 9 HN GLU 9 -1.084 -1.097 1.827 66 HA GLU 9 HA GLU 9 -3.168 -2.423 3.420 67 HB2 GLU 9 HB2 GLU 9 -2.354 -2.061 0.597 68 HB3 GLU 9 HB1 GLU 9 -3.113 -3.614 0.945 69 HG2 GLU 9 HG2 GLU 9 -4.900 -2.194 2.204 70 HG3 GLU 9 HG1 GLU 9 -4.254 -0.846 1.264 71 H PHE 10 HN PHE 10 0.077 -3.033 2.378 72 HA PHE 10 HA PHE 10 -0.097 -5.960 2.791 73 HB2 PHE 10 HB2 PHE 10 1.931 -3.942 1.846 74 HB3 PHE 10 HB1 PHE 10 2.465 -5.558 2.310 75 HD1 PHE 10 HD2 PHE 10 -0.789 -4.646 0.737 76 HD2 PHE 10 HD1 PHE 10 3.057 -6.482 0.202 77 HE1 PHE 10 HE2 PHE 10 -1.515 -5.520 -1.466 78 HE2 PHE 10 HE1 PHE 10 2.331 -7.354 -2.004 79 HZ PHE 10 HZ PHE 10 0.045 -6.873 -2.835 80 H LEU 11 HN LEU 11 0.644 -3.085 4.537 81 HA LEU 11 HA LEU 11 2.583 -3.674 6.398 82 HB2 LEU 11 HB2 LEU 11 0.262 -2.023 6.164 83 HB3 LEU 11 HB1 LEU 11 0.285 -2.688 7.797 84 HG LEU 11 HG LEU 11 1.550 -0.544 7.623 85 HD11 LEU 11 HD11 LEU 11 2.167 -2.211 9.327 86 HD12 LEU 11 HD12 LEU 11 3.602 -1.375 8.734 87 HD13 LEU 11 HD13 LEU 11 3.235 -3.007 8.173 88 HD21 LEU 11 HD21 LEU 11 2.308 -1.046 5.236 89 HD22 LEU 11 HD22 LEU 11 3.515 -2.121 5.942 90 HD23 LEU 11 HD23 LEU 11 3.549 -0.396 6.307 91 HN1 NH2 12 HN1 NH2 12 2.870 -5.763 7.303 92 HN2 NH2 12 HN2 NH2 12 1.658 -6.628 8.120 Start of MODEL 15 1 H1 ACE 1 HA2 ACE 1 -1.384 7.703 -3.353 2 H2 ACE 1 HA3 ACE 1 -0.465 7.513 -4.846 3 H3 ACE 1 HA1 ACE 1 0.323 7.264 -3.289 4 H LEU 2 HN LEU 2 -0.465 5.508 -5.798 5 HA LEU 2 HA LEU 2 -2.113 3.402 -4.631 6 HB2 LEU 2 HB2 LEU 2 -1.674 4.183 -7.115 7 HB3 LEU 2 HB1 LEU 2 -0.310 3.069 -7.010 8 HG LEU 2 HG LEU 2 -1.826 1.246 -6.362 9 HD11 LEU 2 HD11 LEU 2 -3.576 2.306 -5.180 10 HD12 LEU 2 HD12 LEU 2 -4.342 1.783 -6.681 11 HD13 LEU 2 HD13 LEU 2 -3.864 3.469 -6.475 12 HD21 LEU 2 HD21 LEU 2 -1.465 2.186 -8.846 13 HD22 LEU 2 HD22 LEU 2 -3.208 2.436 -8.726 14 HD23 LEU 2 HD23 LEU 2 -2.533 0.821 -8.518 15 H VAL 3 HN VAL 3 1.360 3.823 -5.330 16 HA VAL 3 HA VAL 3 2.185 1.226 -4.427 17 HB VAL 3 HB VAL 3 3.389 3.917 -4.956 18 HG11 VAL 3 HG11 VAL 3 5.638 2.994 -4.232 19 HG12 VAL 3 HG12 VAL 3 4.764 1.713 -3.392 20 HG13 VAL 3 HG13 VAL 3 4.545 3.394 -2.906 21 HG21 VAL 3 HG21 VAL 3 4.521 1.276 -5.800 22 HG22 VAL 3 HG22 VAL 3 4.446 2.796 -6.691 23 HG23 VAL 3 HG23 VAL 3 2.999 1.803 -6.517 24 H GLY 4 HN GLY 4 1.446 4.255 -2.814 25 HA2 GLY 4 HA2 GLY 4 2.549 3.460 -0.232 26 HA3 GLY 4 HA1 GLY 4 1.481 4.839 -0.521 27 H ARG 5 HN ARG 5 -0.710 3.666 -1.654 28 HA ARG 5 HA ARG 5 -2.192 2.659 0.551 29 HB2 ARG 5 HB2 ARG 5 -2.762 3.621 -1.877 30 HB3 ARG 5 HB1 ARG 5 -2.865 1.904 -2.269 31 HG2 ARG 5 HG2 ARG 5 -5.022 2.178 -1.548 32 HG3 ARG 5 HG1 ARG 5 -4.277 1.915 0.029 33 HD2 ARG 5 HD2 ARG 5 -4.065 4.341 0.369 34 HD3 ARG 5 HD1 ARG 5 -4.761 4.636 -1.237 35 HE ARG 5 HE ARG 5 -6.772 3.266 -0.328 36 HH11 ARG 5 HH11 ARG 5 -5.055 5.796 1.150 37 HH12 ARG 5 HH12 ARG 5 -6.026 5.828 2.584 38 HH21 ARG 5 HH21 ARG 5 -7.865 3.018 1.719 39 HH22 ARG 5 HH22 ARG 5 -7.617 4.254 2.906 40 H GLN 6 HN GLN 6 -0.362 1.017 -2.000 41 HA GLN 6 HA GLN 6 -1.230 -1.662 -1.371 42 HB2 GLN 6 HB2 GLN 6 -0.263 -1.135 -3.514 43 HB3 GLN 6 HB1 GLN 6 1.181 -0.458 -2.760 44 HG2 GLN 6 HG2 GLN 6 1.869 -2.628 -1.961 45 HG3 GLN 6 HG1 GLN 6 0.342 -3.351 -2.466 46 HE21 GLN 6 HE21 GLN 6 2.224 -4.724 -3.640 47 HE22 GLN 6 HE22 GLN 6 2.578 -4.218 -5.223 48 H LEU 7 HN LEU 7 1.751 0.172 -0.545 49 HA LEU 7 HA LEU 7 2.975 -1.812 1.069 50 HB2 LEU 7 HB2 LEU 7 3.068 1.123 0.690 51 HB3 LEU 7 HB1 LEU 7 3.690 0.557 2.239 52 HG LEU 7 HG LEU 7 5.355 -0.777 1.220 53 HD11 LEU 7 HD11 LEU 7 3.499 -0.667 -1.110 54 HD12 LEU 7 HD12 LEU 7 4.425 -2.027 -0.474 55 HD13 LEU 7 HD13 LEU 7 5.221 -0.805 -1.466 56 HD21 LEU 7 HD21 LEU 7 6.412 1.199 0.844 57 HD22 LEU 7 HD22 LEU 7 4.958 1.943 0.176 58 HD23 LEU 7 HD23 LEU 7 5.988 0.944 -0.849 59 H GLU 8 HN GLU 8 0.830 0.873 2.104 60 HA GLU 8 HA GLU 8 0.664 -0.001 4.850 61 HB2 GLU 8 HB2 GLU 8 -0.220 2.127 3.183 62 HB3 GLU 8 HB1 GLU 8 -1.663 1.447 3.935 63 HG2 GLU 8 HG2 GLU 8 -0.641 3.240 5.322 64 HG3 GLU 8 HG1 GLU 8 -0.660 1.684 6.153 65 H GLU 9 HN GLU 9 -0.881 -0.968 1.899 66 HA GLU 9 HA GLU 9 -3.186 -2.259 3.160 67 HB2 GLU 9 HB2 GLU 9 -3.388 -1.500 0.891 68 HB3 GLU 9 HB1 GLU 9 -1.880 -2.289 0.427 69 HG2 GLU 9 HG2 GLU 9 -3.654 -4.248 1.562 70 HG3 GLU 9 HG1 GLU 9 -4.503 -3.364 0.293 71 H PHE 10 HN PHE 10 0.098 -3.072 2.306 72 HA PHE 10 HA PHE 10 -0.295 -5.970 2.743 73 HB2 PHE 10 HB2 PHE 10 1.370 -4.438 1.201 74 HB3 PHE 10 HB1 PHE 10 2.412 -4.766 2.585 75 HD1 PHE 10 HD1 PHE 10 0.435 -6.308 -0.141 76 HD2 PHE 10 HD2 PHE 10 3.233 -6.985 3.047 77 HE1 PHE 10 HE1 PHE 10 0.864 -8.595 -1.002 78 HE2 PHE 10 HE2 PHE 10 3.660 -9.271 2.187 79 HZ PHE 10 HZ PHE 10 2.476 -10.076 0.163 80 H LEU 11 HN LEU 11 0.540 -3.114 4.499 81 HA LEU 11 HA LEU 11 1.511 -2.792 6.657 82 HB2 LEU 11 HB2 LEU 11 -0.942 -3.647 6.721 83 HB3 LEU 11 HB1 LEU 11 -0.243 -5.165 7.281 84 HG LEU 11 HG LEU 11 -0.811 -3.900 9.244 85 HD11 LEU 11 HD11 LEU 11 2.140 -3.386 8.836 86 HD12 LEU 11 HD12 LEU 11 1.495 -5.006 9.097 87 HD13 LEU 11 HD13 LEU 11 1.302 -3.769 10.340 88 HD21 LEU 11 HD21 LEU 11 0.790 -1.583 9.108 89 HD22 LEU 11 HD22 LEU 11 -0.972 -1.660 9.050 90 HD23 LEU 11 HD23 LEU 11 -0.038 -1.681 7.553 91 HN1 NH2 12 HN1 NH2 12 3.755 -3.531 6.416 92 HN2 NH2 12 HN2 NH2 12 4.241 -5.080 6.909 Start of MODEL 16 1 H1 ACE 1 HA2 ACE 1 1.047 7.283 -4.096 2 H2 ACE 1 HA3 ACE 1 -0.182 7.721 -2.908 3 H3 ACE 1 HA1 ACE 1 -0.516 7.906 -4.630 4 H LEU 2 HN LEU 2 -0.338 5.768 -5.904 5 HA LEU 2 HA LEU 2 -2.115 3.821 -4.728 6 HB2 LEU 2 HB2 LEU 2 -1.597 4.551 -7.207 7 HB3 LEU 2 HB1 LEU 2 -0.341 3.316 -7.107 8 HG LEU 2 HG LEU 2 -2.161 1.728 -6.273 9 HD11 LEU 2 HD11 LEU 2 -3.915 3.182 -5.633 10 HD12 LEU 2 HD12 LEU 2 -4.476 2.485 -7.153 11 HD13 LEU 2 HD13 LEU 2 -3.801 4.114 -7.126 12 HD21 LEU 2 HD21 LEU 2 -1.900 2.868 -9.026 13 HD22 LEU 2 HD22 LEU 2 -3.215 1.732 -8.729 14 HD23 LEU 2 HD23 LEU 2 -1.544 1.240 -8.449 15 H VAL 3 HN VAL 3 1.381 3.999 -5.247 16 HA VAL 3 HA VAL 3 1.991 1.292 -4.455 17 HB VAL 3 HB VAL 3 4.265 2.155 -4.386 18 HG11 VAL 3 HG11 VAL 3 2.863 3.858 -6.447 19 HG12 VAL 3 HG12 VAL 3 2.924 2.102 -6.596 20 HG13 VAL 3 HG13 VAL 3 4.419 3.038 -6.576 21 HG21 VAL 3 HG21 VAL 3 2.826 4.749 -3.916 22 HG22 VAL 3 HG22 VAL 3 4.406 4.777 -4.700 23 HG23 VAL 3 HG23 VAL 3 4.235 4.088 -3.085 24 H GLY 4 HN GLY 4 1.379 4.286 -2.745 25 HA2 GLY 4 HA2 GLY 4 2.395 3.375 -0.175 26 HA3 GLY 4 HA1 GLY 4 1.373 4.792 -0.440 27 H ARG 5 HN ARG 5 -0.824 3.662 -1.685 28 HA ARG 5 HA ARG 5 -2.407 2.684 0.450 29 HB2 ARG 5 HB2 ARG 5 -2.519 2.601 -2.562 30 HB3 ARG 5 HB1 ARG 5 -3.769 1.793 -1.618 31 HG2 ARG 5 HG2 ARG 5 -3.099 4.557 -0.773 32 HG3 ARG 5 HG1 ARG 5 -3.912 4.403 -2.331 33 HD2 ARG 5 HD2 ARG 5 -5.816 4.361 -1.052 34 HD3 ARG 5 HD1 ARG 5 -5.374 2.663 -0.783 35 HE ARG 5 HE ARG 5 -4.897 3.280 1.439 36 HH11 ARG 5 HH21 ARG 5 -5.196 6.079 -0.467 37 HH12 ARG 5 HH22 ARG 5 -4.357 7.113 0.640 38 HH21 ARG 5 HH11 ARG 5 -3.467 4.536 2.782 39 HH22 ARG 5 HH12 ARG 5 -3.377 6.239 2.481 40 H GLN 6 HN GLN 6 -0.709 0.914 -2.144 41 HA GLN 6 HA GLN 6 -1.485 -1.724 -1.400 42 HB2 GLN 6 HB2 GLN 6 0.396 -0.348 -3.140 43 HB3 GLN 6 HB1 GLN 6 1.120 -1.808 -2.462 44 HG2 GLN 6 HG2 GLN 6 -1.172 -2.915 -3.101 45 HG3 GLN 6 HG1 GLN 6 -1.322 -1.539 -4.195 46 HE21 GLN 6 HE21 GLN 6 -0.171 -1.649 -6.158 47 HE22 GLN 6 HE22 GLN 6 0.976 -2.846 -6.526 48 H LEU 7 HN LEU 7 1.659 -0.098 -0.727 49 HA LEU 7 HA LEU 7 2.734 -1.982 1.050 50 HB2 LEU 7 HB2 LEU 7 3.315 0.568 0.147 51 HB3 LEU 7 HB1 LEU 7 3.077 0.821 1.877 52 HG LEU 7 HG LEU 7 5.416 0.282 1.497 53 HD11 LEU 7 HD11 LEU 7 5.549 -1.167 3.255 54 HD12 LEU 7 HD12 LEU 7 4.524 -2.366 2.466 55 HD13 LEU 7 HD13 LEU 7 3.793 -0.990 3.292 56 HD21 LEU 7 HD21 LEU 7 6.105 -1.761 0.379 57 HD22 LEU 7 HD22 LEU 7 4.997 -0.903 -0.690 58 HD23 LEU 7 HD23 LEU 7 4.432 -2.296 0.233 59 H GLU 8 HN GLU 8 0.496 0.696 1.801 60 HA GLU 8 HA GLU 8 0.336 0.234 4.623 61 HB2 GLU 8 HB2 GLU 8 -0.490 2.157 2.975 62 HB3 GLU 8 HB1 GLU 8 -1.986 1.223 2.998 63 HG2 GLU 8 HG2 GLU 8 -0.900 1.515 5.677 64 HG3 GLU 8 HG1 GLU 8 -1.158 3.087 4.921 65 H GLU 9 HN GLU 9 -1.134 -1.276 1.840 66 HA GLU 9 HA GLU 9 -3.192 -2.700 3.372 67 HB2 GLU 9 HB2 GLU 9 -3.127 -1.922 0.878 68 HB3 GLU 9 HB1 GLU 9 -2.189 -3.392 0.615 69 HG2 GLU 9 HG2 GLU 9 -4.408 -4.093 0.243 70 HG3 GLU 9 HG1 GLU 9 -4.099 -4.583 1.909 71 H PHE 10 HN PHE 10 0.137 -3.173 2.519 72 HA PHE 10 HA PHE 10 0.029 -6.087 3.104 73 HB2 PHE 10 HB2 PHE 10 2.243 -4.210 2.212 74 HB3 PHE 10 HB1 PHE 10 2.388 -5.964 2.324 75 HD1 PHE 10 HD2 PHE 10 0.123 -7.147 1.202 76 HD2 PHE 10 HD1 PHE 10 1.970 -3.450 0.033 77 HE1 PHE 10 HE2 PHE 10 -0.862 -7.371 -1.063 78 HE2 PHE 10 HE1 PHE 10 0.984 -3.673 -2.230 79 HZ PHE 10 HZ PHE 10 -0.432 -5.633 -2.779 80 H LEU 11 HN LEU 11 0.596 -3.104 4.681 81 HA LEU 11 HA LEU 11 2.042 -4.514 6.906 82 HB2 LEU 11 HB2 LEU 11 2.738 -2.266 5.347 83 HB3 LEU 11 HB1 LEU 11 2.268 -1.625 6.921 84 HG LEU 11 HG LEU 11 4.676 -2.185 6.867 85 HD11 LEU 11 HD11 LEU 11 4.540 -3.954 8.792 86 HD12 LEU 11 HD12 LEU 11 2.797 -3.740 8.630 87 HD13 LEU 11 HD13 LEU 11 3.821 -2.363 9.041 88 HD21 LEU 11 HD21 LEU 11 5.215 -3.974 5.580 89 HD22 LEU 11 HD22 LEU 11 3.586 -4.643 5.689 90 HD23 LEU 11 HD23 LEU 11 4.754 -4.953 6.974 91 HN1 NH2 12 HN1 NH2 12 -0.881 -2.961 6.013 92 HN2 NH2 12 HN2 NH2 12 -1.455 -2.605 7.570 Start of MODEL 17 1 H1 ACE 1 HA2 ACE 1 -0.727 7.601 -4.609 2 H2 ACE 1 HA3 ACE 1 0.610 7.139 -3.556 3 H3 ACE 1 HA1 ACE 1 -0.983 7.458 -2.871 4 H LEU 2 HN LEU 2 -0.027 5.513 -5.714 5 HA LEU 2 HA LEU 2 -1.842 3.369 -4.932 6 HB2 LEU 2 HB2 LEU 2 -1.050 4.238 -7.274 7 HB3 LEU 2 HB1 LEU 2 0.343 3.191 -7.000 8 HG LEU 2 HG LEU 2 -2.571 2.358 -7.047 9 HD11 LEU 2 HD11 LEU 2 -0.559 1.008 -8.726 10 HD12 LEU 2 HD12 LEU 2 -0.810 2.707 -9.126 11 HD13 LEU 2 HD13 LEU 2 -2.172 1.585 -9.149 12 HD21 LEU 2 HD21 LEU 2 -1.584 0.047 -6.732 13 HD22 LEU 2 HD22 LEU 2 -1.465 1.088 -5.314 14 HD23 LEU 2 HD23 LEU 2 -0.052 0.825 -6.335 15 H VAL 3 HN VAL 3 1.711 3.700 -5.182 16 HA VAL 3 HA VAL 3 2.296 1.089 -4.104 17 HB VAL 3 HB VAL 3 3.829 2.560 -5.443 18 HG11 VAL 3 HG11 VAL 3 3.558 4.236 -2.966 19 HG12 VAL 3 HG12 VAL 3 3.565 4.738 -4.656 20 HG13 VAL 3 HG13 VAL 3 5.072 4.272 -3.867 21 HG21 VAL 3 HG21 VAL 3 5.845 2.224 -3.883 22 HG22 VAL 3 HG22 VAL 3 4.901 0.786 -4.269 23 HG23 VAL 3 HG23 VAL 3 4.691 1.588 -2.712 24 H GLY 4 HN GLY 4 1.446 4.165 -2.715 25 HA2 GLY 4 HA2 GLY 4 2.369 3.536 -0.015 26 HA3 GLY 4 HA1 GLY 4 1.334 4.895 -0.467 27 H ARG 5 HN ARG 5 -0.721 3.494 -1.777 28 HA ARG 5 HA ARG 5 -2.362 2.652 0.428 29 HB2 ARG 5 HB2 ARG 5 -2.621 3.339 -2.269 30 HB3 ARG 5 HB1 ARG 5 -3.119 1.649 -2.215 31 HG2 ARG 5 HG2 ARG 5 -4.201 3.857 -0.438 32 HG3 ARG 5 HG1 ARG 5 -5.039 3.150 -1.820 33 HD2 ARG 5 HD2 ARG 5 -5.859 1.559 -0.431 34 HD3 ARG 5 HD1 ARG 5 -4.200 0.980 -0.180 35 HE ARG 5 HE ARG 5 -5.192 3.313 1.394 36 HH11 ARG 5 HH21 ARG 5 -5.092 -0.041 1.515 37 HH12 ARG 5 HH22 ARG 5 -4.263 -0.136 3.034 38 HH21 ARG 5 HH11 ARG 5 -3.631 3.268 3.204 39 HH22 ARG 5 HH12 ARG 5 -3.438 1.736 3.991 40 H GLN 6 HN GLN 6 -0.708 0.832 -2.169 41 HA GLN 6 HA GLN 6 -1.502 -1.783 -1.321 42 HB2 GLN 6 HB2 GLN 6 -0.273 -0.758 -3.458 43 HB3 GLN 6 HB1 GLN 6 1.170 -1.246 -2.568 44 HG2 GLN 6 HG2 GLN 6 0.787 -3.448 -2.933 45 HG3 GLN 6 HG1 GLN 6 -0.935 -3.292 -2.583 46 HE21 GLN 6 HE21 GLN 6 1.398 -2.317 -5.170 47 HE22 GLN 6 HE22 GLN 6 0.323 -2.613 -6.449 48 H LEU 7 HN LEU 7 1.404 0.173 -0.591 49 HA LEU 7 HA LEU 7 2.716 -1.743 1.076 50 HB2 LEU 7 HB2 LEU 7 3.553 0.448 0.032 51 HB3 LEU 7 HB1 LEU 7 2.752 1.271 1.370 52 HG LEU 7 HG LEU 7 5.171 0.822 1.813 53 HD11 LEU 7 HD11 LEU 7 4.796 0.350 4.050 54 HD12 LEU 7 HD12 LEU 7 3.644 -0.937 3.694 55 HD13 LEU 7 HD13 LEU 7 3.155 0.752 3.547 56 HD21 LEU 7 HD21 LEU 7 4.698 -2.033 2.344 57 HD22 LEU 7 HD22 LEU 7 6.078 -1.248 1.579 58 HD23 LEU 7 HD23 LEU 7 4.636 -1.614 0.632 59 H GLU 8 HN GLU 8 0.420 0.877 1.860 60 HA GLU 8 HA GLU 8 0.423 0.370 4.708 61 HB2 GLU 8 HB2 GLU 8 -1.551 1.732 2.844 62 HB3 GLU 8 HB1 GLU 8 -1.586 1.855 4.603 63 HG2 GLU 8 HG2 GLU 8 1.069 2.430 3.580 64 HG3 GLU 8 HG1 GLU 8 -0.134 3.490 2.843 65 H GLU 9 HN GLU 9 -1.166 -1.061 1.975 66 HA GLU 9 HA GLU 9 -3.239 -2.365 3.648 67 HB2 GLU 9 HB2 GLU 9 -3.618 -1.392 1.338 68 HB3 GLU 9 HB1 GLU 9 -2.587 -2.673 0.699 69 HG2 GLU 9 HG2 GLU 9 -5.060 -3.189 0.621 70 HG3 GLU 9 HG1 GLU 9 -4.093 -4.382 1.491 71 H PHE 10 HN PHE 10 -0.076 -2.938 2.447 72 HA PHE 10 HA PHE 10 -0.327 -5.892 2.776 73 HB2 PHE 10 HB2 PHE 10 0.715 -4.985 0.734 74 HB3 PHE 10 HB1 PHE 10 1.877 -4.089 1.714 75 HD1 PHE 10 HD1 PHE 10 0.540 -7.581 1.978 76 HD2 PHE 10 HD2 PHE 10 3.984 -5.069 1.452 77 HE1 PHE 10 HE1 PHE 10 2.009 -9.579 2.067 78 HE2 PHE 10 HE2 PHE 10 5.453 -7.066 1.539 79 HZ PHE 10 HZ PHE 10 4.467 -9.319 1.847 80 H LEU 11 HN LEU 11 0.655 -3.073 4.442 81 HA LEU 11 HA LEU 11 1.831 -4.732 6.605 82 HB2 LEU 11 HB2 LEU 11 3.649 -4.051 5.027 83 HB3 LEU 11 HB1 LEU 11 3.242 -2.363 5.336 84 HG LEU 11 HG LEU 11 3.476 -3.337 7.885 85 HD11 LEU 11 HD11 LEU 11 4.304 -5.486 7.363 86 HD12 LEU 11 HD12 LEU 11 5.755 -4.557 7.735 87 HD13 LEU 11 HD13 LEU 11 5.317 -4.874 6.056 88 HD21 LEU 11 HD21 LEU 11 5.603 -2.137 7.936 89 HD22 LEU 11 HD22 LEU 11 4.476 -1.265 6.895 90 HD23 LEU 11 HD23 LEU 11 5.747 -2.259 6.183 91 HN1 NH2 12 HN1 NH2 12 2.603 -1.377 6.768 92 HN2 NH2 12 HN2 NH2 12 1.319 -0.891 7.764 Start of MODEL 18 1 H1 ACE 1 HA2 ACE 1 -1.284 7.758 -3.877 2 H2 ACE 1 HA3 ACE 1 0.076 7.368 -4.930 3 H3 ACE 1 HA1 ACE 1 0.271 7.305 -3.178 4 H LEU 2 HN LEU 2 -0.405 5.467 -5.931 5 HA LEU 2 HA LEU 2 -2.095 3.438 -4.724 6 HB2 LEU 2 HB2 LEU 2 -1.299 4.182 -7.250 7 HB3 LEU 2 HB1 LEU 2 -0.355 2.713 -6.996 8 HG LEU 2 HG LEU 2 -2.538 2.175 -8.004 9 HD11 LEU 2 HD11 LEU 2 -1.524 1.152 -5.500 10 HD12 LEU 2 HD12 LEU 2 -2.318 0.277 -6.810 11 HD13 LEU 2 HD13 LEU 2 -3.282 1.017 -5.533 12 HD21 LEU 2 HD21 LEU 2 -4.117 2.784 -5.612 13 HD22 LEU 2 HD22 LEU 2 -4.477 3.119 -7.306 14 HD23 LEU 2 HD23 LEU 2 -3.469 4.232 -6.382 15 H VAL 3 HN VAL 3 1.399 3.822 -5.261 16 HA VAL 3 HA VAL 3 2.148 1.209 -4.275 17 HB VAL 3 HB VAL 3 3.647 2.492 -5.652 18 HG11 VAL 3 HG11 VAL 3 2.726 4.668 -3.970 19 HG12 VAL 3 HG12 VAL 3 3.500 4.735 -5.551 20 HG13 VAL 3 HG13 VAL 3 4.484 4.663 -4.090 21 HG21 VAL 3 HG21 VAL 3 5.622 2.237 -4.442 22 HG22 VAL 3 HG22 VAL 3 4.514 1.244 -3.494 23 HG23 VAL 3 HG23 VAL 3 4.912 2.877 -2.959 24 H GLY 4 HN GLY 4 1.379 4.280 -2.797 25 HA2 GLY 4 HA2 GLY 4 2.478 3.642 -0.177 26 HA3 GLY 4 HA1 GLY 4 1.361 4.965 -0.535 27 H ARG 5 HN ARG 5 -0.775 3.638 -1.644 28 HA ARG 5 HA ARG 5 -2.171 2.606 0.641 29 HB2 ARG 5 HB2 ARG 5 -2.555 2.783 -2.326 30 HB3 ARG 5 HB1 ARG 5 -3.642 1.732 -1.416 31 HG2 ARG 5 HG2 ARG 5 -3.994 3.724 0.161 32 HG3 ARG 5 HG1 ARG 5 -3.214 4.703 -1.083 33 HD2 ARG 5 HD2 ARG 5 -5.433 2.883 -1.942 34 HD3 ARG 5 HD1 ARG 5 -5.858 4.381 -1.087 35 HE ARG 5 HE ARG 5 -3.860 4.751 -3.198 36 HH11 ARG 5 HH11 ARG 5 -6.791 3.583 -3.845 37 HH12 ARG 5 HH12 ARG 5 -7.485 5.023 -4.511 38 HH21 ARG 5 HH21 ARG 5 -4.924 7.085 -3.407 39 HH22 ARG 5 HH22 ARG 5 -6.429 7.006 -4.260 40 H GLN 6 HN GLN 6 -0.466 1.057 -2.058 41 HA GLN 6 HA GLN 6 -1.180 -1.651 -1.544 42 HB2 GLN 6 HB2 GLN 6 0.556 -0.122 -3.207 43 HB3 GLN 6 HB1 GLN 6 1.537 -1.384 -2.461 44 HG2 GLN 6 HG2 GLN 6 0.081 -3.115 -3.277 45 HG3 GLN 6 HG1 GLN 6 -1.120 -1.933 -3.804 46 HE21 GLN 6 HE21 GLN 6 2.167 -3.159 -4.508 47 HE22 GLN 6 HE22 GLN 6 2.215 -2.577 -6.102 48 H LEU 7 HN LEU 7 1.712 0.195 -0.477 49 HA LEU 7 HA LEU 7 2.777 -1.886 1.187 50 HB2 LEU 7 HB2 LEU 7 3.354 0.779 0.391 51 HB3 LEU 7 HB1 LEU 7 3.382 0.763 2.155 52 HG LEU 7 HG LEU 7 4.830 -1.344 1.959 53 HD11 LEU 7 HD11 LEU 7 5.557 -0.338 -0.765 54 HD12 LEU 7 HD12 LEU 7 4.151 -1.391 -0.609 55 HD13 LEU 7 HD13 LEU 7 5.737 -1.956 -0.085 56 HD21 LEU 7 HD21 LEU 7 6.657 -0.000 2.220 57 HD22 LEU 7 HD22 LEU 7 5.475 1.305 2.131 58 HD23 LEU 7 HD23 LEU 7 6.379 0.836 0.692 59 H GLU 8 HN GLU 8 0.565 0.824 1.893 60 HA GLU 8 HA GLU 8 0.433 0.346 4.735 61 HB2 GLU 8 HB2 GLU 8 -0.404 2.259 2.921 62 HB3 GLU 8 HB1 GLU 8 -1.925 1.520 3.422 63 HG2 GLU 8 HG2 GLU 8 -1.368 1.894 5.775 64 HG3 GLU 8 HG1 GLU 8 0.199 2.561 5.317 65 H GLU 9 HN GLU 9 -1.109 -1.096 1.962 66 HA GLU 9 HA GLU 9 -3.183 -2.415 3.627 67 HB2 GLU 9 HB2 GLU 9 -2.663 -1.822 0.802 68 HB3 GLU 9 HB1 GLU 9 -3.232 -3.472 1.048 69 HG2 GLU 9 HG2 GLU 9 -4.601 -1.089 2.306 70 HG3 GLU 9 HG1 GLU 9 -5.047 -1.702 0.715 71 H PHE 10 HN PHE 10 -0.007 -2.939 2.451 72 HA PHE 10 HA PHE 10 -0.150 -5.886 2.575 73 HB2 PHE 10 HB2 PHE 10 1.205 -4.804 0.868 74 HB3 PHE 10 HB1 PHE 10 2.049 -3.849 2.088 75 HD1 PHE 10 HD2 PHE 10 3.449 -5.067 3.838 76 HD2 PHE 10 HD1 PHE 10 1.938 -6.986 0.305 77 HE1 PHE 10 HE2 PHE 10 5.107 -6.890 4.118 78 HE2 PHE 10 HE1 PHE 10 3.596 -8.808 0.584 79 HZ PHE 10 HZ PHE 10 5.181 -8.759 2.490 80 H LEU 11 HN LEU 11 0.677 -3.168 4.598 81 HA LEU 11 HA LEU 11 2.451 -4.449 6.448 82 HB2 LEU 11 HB2 LEU 11 1.308 -1.956 6.035 83 HB3 LEU 11 HB1 LEU 11 0.585 -2.473 7.559 84 HG LEU 11 HG LEU 11 2.951 -3.096 8.306 85 HD11 LEU 11 HD11 LEU 11 3.642 -1.340 5.929 86 HD12 LEU 11 HD12 LEU 11 3.941 -3.075 6.032 87 HD13 LEU 11 HD13 LEU 11 4.785 -1.969 7.117 88 HD21 LEU 11 HD21 LEU 11 3.505 -0.445 8.370 89 HD22 LEU 11 HD22 LEU 11 2.294 -1.196 9.409 90 HD23 LEU 11 HD23 LEU 11 1.800 -0.382 7.925 91 HN1 NH2 12 HN1 NH2 12 -1.108 -4.465 6.200 92 HN2 NH2 12 HN2 NH2 12 -1.371 -5.531 7.494 Start of MODEL 19 1 H1 ACE 1 HA2 ACE 1 -0.092 7.661 -3.619 2 H2 ACE 1 HA3 ACE 1 0.183 7.374 -5.338 3 H3 ACE 1 HA1 ACE 1 1.412 6.913 -4.161 4 H LEU 2 HN LEU 2 -0.359 5.378 -6.186 5 HA LEU 2 HA LEU 2 -2.121 3.652 -4.736 6 HB2 LEU 2 HB2 LEU 2 -0.504 3.421 -7.289 7 HB3 LEU 2 HB1 LEU 2 -1.607 2.147 -6.764 8 HG LEU 2 HG LEU 2 -2.785 4.840 -6.661 9 HD11 LEU 2 HD11 LEU 2 -1.493 5.249 -8.646 10 HD12 LEU 2 HD12 LEU 2 -3.127 4.852 -9.176 11 HD13 LEU 2 HD13 LEU 2 -1.849 3.642 -9.280 12 HD21 LEU 2 HD21 LEU 2 -4.549 3.519 -7.999 13 HD22 LEU 2 HD22 LEU 2 -4.221 2.970 -6.356 14 HD23 LEU 2 HD23 LEU 2 -3.525 2.110 -7.728 15 H VAL 3 HN VAL 3 1.346 3.759 -5.138 16 HA VAL 3 HA VAL 3 1.888 1.070 -4.150 17 HB VAL 3 HB VAL 3 3.528 3.622 -4.342 18 HG11 VAL 3 HG11 VAL 3 5.393 1.733 -4.378 19 HG12 VAL 3 HG12 VAL 3 4.186 0.838 -3.454 20 HG13 VAL 3 HG13 VAL 3 4.795 2.378 -2.849 21 HG21 VAL 3 HG21 VAL 3 4.056 2.994 -6.484 22 HG22 VAL 3 HG22 VAL 3 2.499 2.172 -6.384 23 HG23 VAL 3 HG23 VAL 3 3.989 1.274 -6.104 24 H GLY 4 HN GLY 4 1.345 4.246 -2.767 25 HA2 GLY 4 HA2 GLY 4 2.311 3.636 -0.106 26 HA3 GLY 4 HA1 GLY 4 1.242 4.980 -0.532 27 H ARG 5 HN ARG 5 -0.888 3.664 -1.676 28 HA ARG 5 HA ARG 5 -2.421 2.780 0.574 29 HB2 ARG 5 HB2 ARG 5 -2.629 2.966 -2.363 30 HB3 ARG 5 HB1 ARG 5 -3.607 1.675 -1.667 31 HG2 ARG 5 HG2 ARG 5 -4.271 3.567 0.071 32 HG3 ARG 5 HG1 ARG 5 -3.803 4.634 -1.254 33 HD2 ARG 5 HD2 ARG 5 -6.257 3.994 -1.269 34 HD3 ARG 5 HD1 ARG 5 -5.397 3.542 -2.754 35 HE ARG 5 HE ARG 5 -5.965 1.631 -0.518 36 HH11 ARG 5 HH21 ARG 5 -4.436 2.121 -3.508 37 HH12 ARG 5 HH22 ARG 5 -4.976 0.631 -4.208 38 HH21 ARG 5 HH11 ARG 5 -7.036 -0.184 -1.542 39 HH22 ARG 5 HH12 ARG 5 -6.448 -0.673 -3.095 40 H GLN 6 HN GLN 6 -0.769 0.991 -2.025 41 HA GLN 6 HA GLN 6 -1.425 -1.656 -1.186 42 HB2 GLN 6 HB2 GLN 6 -0.530 -1.405 -3.342 43 HB3 GLN 6 HB1 GLN 6 0.722 -0.294 -2.797 44 HG2 GLN 6 HG2 GLN 6 1.768 -2.415 -3.332 45 HG3 GLN 6 HG1 GLN 6 1.807 -2.204 -1.583 46 HE21 GLN 6 HE21 GLN 6 -1.053 -3.175 -3.518 47 HE22 GLN 6 HE22 GLN 6 -1.205 -4.708 -2.808 48 H LEU 7 HN LEU 7 1.085 0.621 -0.172 49 HA LEU 7 HA LEU 7 2.713 -1.181 1.347 50 HB2 LEU 7 HB2 LEU 7 2.691 1.480 0.611 51 HB3 LEU 7 HB1 LEU 7 2.405 1.575 2.349 52 HG LEU 7 HG LEU 7 4.382 -0.105 2.543 53 HD11 LEU 7 HD11 LEU 7 6.033 0.226 0.659 54 HD12 LEU 7 HD12 LEU 7 4.737 0.991 -0.261 55 HD13 LEU 7 HD13 LEU 7 4.602 -0.702 0.211 56 HD21 LEU 7 HD21 LEU 7 4.296 2.432 3.069 57 HD22 LEU 7 HD22 LEU 7 5.130 2.643 1.530 58 HD23 LEU 7 HD23 LEU 7 5.884 1.708 2.822 59 H GLU 8 HN GLU 8 0.136 1.065 2.456 60 HA GLU 8 HA GLU 8 0.110 0.098 5.167 61 HB2 GLU 8 HB2 GLU 8 -0.762 2.275 4.567 62 HB3 GLU 8 HB1 GLU 8 -1.892 1.560 3.416 63 HG2 GLU 8 HG2 GLU 8 -3.000 0.365 5.309 64 HG3 GLU 8 HG1 GLU 8 -1.929 1.208 6.429 65 H GLU 9 HN GLU 9 -1.243 -1.073 2.196 66 HA GLU 9 HA GLU 9 -3.193 -2.839 3.570 67 HB2 GLU 9 HB2 GLU 9 -2.765 -1.682 0.953 68 HB3 GLU 9 HB1 GLU 9 -2.952 -3.431 0.808 69 HG2 GLU 9 HG2 GLU 9 -4.867 -2.342 2.699 70 HG3 GLU 9 HG1 GLU 9 -5.011 -1.551 1.128 71 H PHE 10 HN PHE 10 0.057 -2.876 2.491 72 HA PHE 10 HA PHE 10 0.142 -5.848 2.328 73 HB2 PHE 10 HB2 PHE 10 1.138 -4.365 0.563 74 HB3 PHE 10 HB1 PHE 10 2.241 -3.723 1.778 75 HD1 PHE 10 HD2 PHE 10 1.144 -7.258 1.719 76 HD2 PHE 10 HD1 PHE 10 4.271 -4.491 0.704 77 HE1 PHE 10 HE2 PHE 10 2.689 -9.152 1.317 78 HE2 PHE 10 HE1 PHE 10 5.816 -6.389 0.300 79 HZ PHE 10 HZ PHE 10 5.024 -8.719 0.607 80 H LEU 11 HN LEU 11 0.724 -3.269 4.505 81 HA LEU 11 HA LEU 11 2.483 -5.026 6.195 82 HB2 LEU 11 HB2 LEU 11 2.737 -2.358 5.244 83 HB3 LEU 11 HB1 LEU 11 2.461 -2.258 6.984 84 HG LEU 11 HG LEU 11 4.857 -2.461 6.567 85 HD11 LEU 11 HD11 LEU 11 4.581 -5.199 7.441 86 HD12 LEU 11 HD12 LEU 11 3.315 -4.210 8.169 87 HD13 LEU 11 HD13 LEU 11 5.012 -3.776 8.388 88 HD21 LEU 11 HD21 LEU 11 4.373 -5.164 5.321 89 HD22 LEU 11 HD22 LEU 11 5.820 -4.158 5.244 90 HD23 LEU 11 HD23 LEU 11 4.382 -3.708 4.326 91 HN1 NH2 12 HN1 NH2 12 -0.421 -2.963 6.146 92 HN2 NH2 12 HN2 NH2 12 -0.967 -3.384 7.696 Start of MODEL 20 1 H1 ACE 1 HA2 ACE 1 -0.626 7.901 -4.391 2 H2 ACE 1 HA3 ACE 1 0.992 7.219 -4.556 3 H3 ACE 1 HA1 ACE 1 0.301 7.471 -2.953 4 H LEU 2 HN LEU 2 -0.337 5.683 -5.987 5 HA LEU 2 HA LEU 2 -2.164 3.797 -4.816 6 HB2 LEU 2 HB2 LEU 2 -0.304 3.579 -7.212 7 HB3 LEU 2 HB1 LEU 2 -1.728 2.576 -6.925 8 HG LEU 2 HG LEU 2 -2.705 5.163 -6.676 9 HD11 LEU 2 HD11 LEU 2 -1.476 5.426 -9.296 10 HD12 LEU 2 HD12 LEU 2 -0.256 5.378 -8.023 11 HD13 LEU 2 HD13 LEU 2 -1.537 6.589 -7.971 12 HD21 LEU 2 HD21 LEU 2 -3.152 4.417 -9.338 13 HD22 LEU 2 HD22 LEU 2 -4.168 4.012 -7.955 14 HD23 LEU 2 HD23 LEU 2 -2.915 2.891 -8.486 15 H VAL 3 HN VAL 3 1.343 3.841 -5.318 16 HA VAL 3 HA VAL 3 1.840 1.162 -4.342 17 HB VAL 3 HB VAL 3 4.164 1.966 -4.279 18 HG11 VAL 3 HG11 VAL 3 3.725 3.467 -6.610 19 HG12 VAL 3 HG12 VAL 3 2.365 2.350 -6.528 20 HG13 VAL 3 HG13 VAL 3 4.015 1.730 -6.518 21 HG21 VAL 3 HG21 VAL 3 4.360 4.519 -4.957 22 HG22 VAL 3 HG22 VAL 3 4.155 4.063 -3.265 23 HG23 VAL 3 HG23 VAL 3 2.769 4.622 -4.201 24 H GLY 4 HN GLY 4 1.335 4.295 -2.870 25 HA2 GLY 4 HA2 GLY 4 2.370 3.656 -0.251 26 HA3 GLY 4 HA1 GLY 4 1.233 4.963 -0.617 27 H ARG 5 HN ARG 5 -0.833 3.533 -1.779 28 HA ARG 5 HA ARG 5 -2.296 2.567 0.487 29 HB2 ARG 5 HB2 ARG 5 -2.659 3.107 -2.291 30 HB3 ARG 5 HB1 ARG 5 -3.254 1.473 -1.996 31 HG2 ARG 5 HG2 ARG 5 -4.419 2.550 0.088 32 HG3 ARG 5 HG1 ARG 5 -4.183 4.063 -0.787 33 HD2 ARG 5 HD2 ARG 5 -6.196 3.505 -1.749 34 HD3 ARG 5 HD1 ARG 5 -5.188 2.467 -2.777 35 HE ARG 5 HE ARG 5 -5.552 0.683 -0.957 36 HH11 ARG 5 HH11 ARG 5 -7.939 2.095 -2.690 37 HH12 ARG 5 HH12 ARG 5 -9.230 1.791 -1.575 38 HH21 ARG 5 HH21 ARG 5 -7.124 0.797 0.997 39 HH22 ARG 5 HH22 ARG 5 -8.767 1.055 0.515 40 H GLN 6 HN GLN 6 -0.507 0.886 -2.095 41 HA GLN 6 HA GLN 6 -1.172 -1.794 -1.396 42 HB2 GLN 6 HB2 GLN 6 -0.125 -1.396 -3.477 43 HB3 GLN 6 HB1 GLN 6 1.142 -0.408 -2.751 44 HG2 GLN 6 HG2 GLN 6 2.131 -2.372 -1.695 45 HG3 GLN 6 HG1 GLN 6 0.815 -3.388 -2.283 46 HE21 GLN 6 HE21 GLN 6 3.097 -0.986 -3.747 47 HE22 GLN 6 HE22 GLN 6 3.468 -1.952 -5.093 48 H LEU 7 HN LEU 7 1.524 0.299 -0.300 49 HA LEU 7 HA LEU 7 2.795 -1.667 1.358 50 HB2 LEU 7 HB2 LEU 7 3.439 0.755 0.471 51 HB3 LEU 7 HB1 LEU 7 2.787 1.253 2.032 52 HG LEU 7 HG LEU 7 5.113 0.885 2.407 53 HD11 LEU 7 HD11 LEU 7 3.637 -0.128 4.113 54 HD12 LEU 7 HD12 LEU 7 5.129 -1.052 3.934 55 HD13 LEU 7 HD13 LEU 7 3.633 -1.641 3.208 56 HD21 LEU 7 HD21 LEU 7 5.202 -1.925 1.514 57 HD22 LEU 7 HD22 LEU 7 6.375 -0.630 1.271 58 HD23 LEU 7 HD23 LEU 7 4.973 -0.760 0.209 59 H GLU 8 HN GLU 8 0.319 0.802 2.097 60 HA GLU 8 HA GLU 8 0.193 0.157 4.917 61 HB2 GLU 8 HB2 GLU 8 -0.923 2.004 3.018 62 HB3 GLU 8 HB1 GLU 8 -2.240 1.303 3.958 63 HG2 GLU 8 HG2 GLU 8 0.263 2.439 5.224 64 HG3 GLU 8 HG1 GLU 8 -1.198 3.390 4.960 65 H GLU 9 HN GLU 9 -1.159 -1.239 2.051 66 HA GLU 9 HA GLU 9 -3.298 -2.658 3.532 67 HB2 GLU 9 HB2 GLU 9 -2.889 -1.732 0.926 68 HB3 GLU 9 HB1 GLU 9 -2.740 -3.482 0.784 69 HG2 GLU 9 HG2 GLU 9 -5.000 -3.516 0.736 70 HG3 GLU 9 HG1 GLU 9 -4.919 -3.179 2.466 71 H PHE 10 HN PHE 10 -0.040 -3.105 2.485 72 HA PHE 10 HA PHE 10 -0.184 -6.063 2.887 73 HB2 PHE 10 HB2 PHE 10 0.889 -5.324 0.852 74 HB3 PHE 10 HB1 PHE 10 1.867 -4.148 1.733 75 HD1 PHE 10 HD2 PHE 10 1.070 -7.709 2.554 76 HD2 PHE 10 HD1 PHE 10 4.098 -4.853 1.494 77 HE1 PHE 10 HE2 PHE 10 2.818 -9.428 2.920 78 HE2 PHE 10 HE1 PHE 10 5.847 -6.572 1.858 79 HZ PHE 10 HZ PHE 10 5.208 -8.860 2.573 80 H LEU 11 HN LEU 11 0.584 -3.179 4.522 81 HA LEU 11 HA LEU 11 1.479 -4.536 6.907 82 HB2 LEU 11 HB2 LEU 11 3.388 -3.949 4.810 83 HB3 LEU 11 HB1 LEU 11 3.803 -3.055 6.273 84 HG LEU 11 HG LEU 11 2.991 -5.841 6.765 85 HD11 LEU 11 HD11 LEU 11 4.863 -5.271 4.642 86 HD12 LEU 11 HD12 LEU 11 4.299 -6.837 5.226 87 HD13 LEU 11 HD13 LEU 11 5.697 -6.066 5.978 88 HD21 LEU 11 HD21 LEU 11 4.172 -3.953 8.232 89 HD22 LEU 11 HD22 LEU 11 5.629 -4.644 7.517 90 HD23 LEU 11 HD23 LEU 11 4.549 -5.659 8.473 91 HN1 NH2 12 HN1 NH2 12 -0.449 -2.717 7.024 92 HN2 NH2 12 HN2 NH2 12 0.079 -1.175 7.499 Start of MODEL 21 1 H1 ACE 1 HA2 ACE 1 0.987 6.980 -4.157 2 H2 ACE 1 HA3 ACE 1 -0.424 7.518 -3.246 3 H3 ACE 1 HA1 ACE 1 -0.469 7.500 -5.008 4 H LEU 2 HN LEU 2 -0.092 5.237 -5.989 5 HA LEU 2 HA LEU 2 -1.987 3.383 -4.781 6 HB2 LEU 2 HB2 LEU 2 -0.577 3.827 -7.280 7 HB3 LEU 2 HB1 LEU 2 -0.516 2.123 -6.831 8 HG LEU 2 HG LEU 2 -3.108 3.640 -6.663 9 HD11 LEU 2 HD11 LEU 2 -2.599 4.068 -8.916 10 HD12 LEU 2 HD12 LEU 2 -3.492 2.550 -9.005 11 HD13 LEU 2 HD13 LEU 2 -1.731 2.545 -9.107 12 HD21 LEU 2 HD21 LEU 2 -3.943 1.590 -6.207 13 HD22 LEU 2 HD22 LEU 2 -2.275 1.038 -6.050 14 HD23 LEU 2 HD23 LEU 2 -3.118 0.876 -7.591 15 H VAL 3 HN VAL 3 1.548 3.488 -5.207 16 HA VAL 3 HA VAL 3 2.019 0.883 -4.026 17 HB VAL 3 HB VAL 3 4.343 1.617 -4.091 18 HG11 VAL 3 HG11 VAL 3 3.160 1.132 -6.255 19 HG12 VAL 3 HG12 VAL 3 4.518 2.245 -6.430 20 HG13 VAL 3 HG13 VAL 3 2.866 2.862 -6.428 21 HG21 VAL 3 HG21 VAL 3 4.632 4.115 -4.890 22 HG22 VAL 3 HG22 VAL 3 4.417 3.761 -3.175 23 HG23 VAL 3 HG23 VAL 3 3.051 4.327 -4.137 24 H GLY 4 HN GLY 4 1.464 4.103 -2.814 25 HA2 GLY 4 HA2 GLY 4 2.543 3.626 -0.149 26 HA3 GLY 4 HA1 GLY 4 1.514 4.982 -0.625 27 H ARG 5 HN ARG 5 -0.743 3.892 -1.526 28 HA ARG 5 HA ARG 5 -2.174 3.047 0.800 29 HB2 ARG 5 HB2 ARG 5 -3.231 4.092 -1.134 30 HB3 ARG 5 HB1 ARG 5 -2.696 2.779 -2.182 31 HG2 ARG 5 HG2 ARG 5 -4.698 1.817 -1.758 32 HG3 ARG 5 HG1 ARG 5 -4.061 1.460 -0.152 33 HD2 ARG 5 HD2 ARG 5 -5.261 3.161 0.847 34 HD3 ARG 5 HD1 ARG 5 -5.180 4.199 -0.590 35 HE ARG 5 HE ARG 5 -7.001 1.840 -0.318 36 HH11 ARG 5 HH11 ARG 5 -6.214 2.719 -3.122 37 HH12 ARG 5 HH12 ARG 5 -7.526 3.774 -3.526 38 HH21 ARG 5 HH21 ARG 5 -8.623 4.099 -0.255 39 HH22 ARG 5 HH22 ARG 5 -8.888 4.554 -1.905 40 H GLN 6 HN GLN 6 -0.864 1.227 -1.969 41 HA GLN 6 HA GLN 6 -1.690 -1.385 -1.199 42 HB2 GLN 6 HB2 GLN 6 -0.746 -0.705 -3.396 43 HB3 GLN 6 HB1 GLN 6 0.816 -0.424 -2.630 44 HG2 GLN 6 HG2 GLN 6 0.613 -2.664 -3.774 45 HG3 GLN 6 HG1 GLN 6 1.041 -2.760 -2.064 46 HE21 GLN 6 HE21 GLN 6 -1.449 -3.518 -4.421 47 HE22 GLN 6 HE22 GLN 6 -2.496 -4.307 -3.343 48 H LEU 7 HN LEU 7 1.163 0.560 -0.341 49 HA LEU 7 HA LEU 7 2.613 -1.397 1.126 50 HB2 LEU 7 HB2 LEU 7 2.483 1.508 0.782 51 HB3 LEU 7 HB1 LEU 7 2.983 1.056 2.412 52 HG LEU 7 HG LEU 7 4.873 1.286 0.732 53 HD11 LEU 7 HD11 LEU 7 4.812 -0.173 2.880 54 HD12 LEU 7 HD12 LEU 7 6.081 -0.496 1.698 55 HD13 LEU 7 HD13 LEU 7 4.660 -1.537 1.771 56 HD21 LEU 7 HD21 LEU 7 4.588 -1.350 -0.377 57 HD22 LEU 7 HD22 LEU 7 4.723 0.188 -1.230 58 HD23 LEU 7 HD23 LEU 7 3.138 -0.419 -0.749 59 H GLU 8 HN GLU 8 0.132 0.937 2.225 60 HA GLU 8 HA GLU 8 0.079 0.069 4.966 61 HB2 GLU 8 HB2 GLU 8 -1.088 2.019 3.328 62 HB3 GLU 8 HB1 GLU 8 -2.451 1.040 3.868 63 HG2 GLU 8 HG2 GLU 8 -1.118 1.262 6.204 64 HG3 GLU 8 HG1 GLU 8 -0.632 2.780 5.446 65 H GLU 9 HN GLU 9 -1.302 -1.140 2.005 66 HA GLU 9 HA GLU 9 -3.241 -2.919 3.332 67 HB2 GLU 9 HB2 GLU 9 -3.234 -1.715 0.969 68 HB3 GLU 9 HB1 GLU 9 -2.322 -3.143 0.477 69 HG2 GLU 9 HG2 GLU 9 -4.296 -4.370 1.819 70 HG3 GLU 9 HG1 GLU 9 -5.167 -2.914 1.335 71 H PHE 10 HN PHE 10 0.074 -2.961 2.381 72 HA PHE 10 HA PHE 10 0.234 -5.937 2.477 73 HB2 PHE 10 HB2 PHE 10 1.355 -4.020 0.858 74 HB3 PHE 10 HB1 PHE 10 2.645 -4.288 2.028 75 HD1 PHE 10 HD2 PHE 10 2.329 -7.121 2.711 76 HD2 PHE 10 HD1 PHE 10 2.003 -5.156 -1.094 77 HE1 PHE 10 HE2 PHE 10 2.931 -9.238 1.567 78 HE2 PHE 10 HE1 PHE 10 2.603 -7.274 -2.240 79 HZ PHE 10 HZ PHE 10 3.065 -9.313 -0.909 80 H LEU 11 HN LEU 11 0.602 -3.206 4.472 81 HA LEU 11 HA LEU 11 1.933 -4.838 6.566 82 HB2 LEU 11 HB2 LEU 11 3.489 -3.416 4.924 83 HB3 LEU 11 HB1 LEU 11 3.018 -2.104 6.005 84 HG LEU 11 HG LEU 11 3.818 -3.382 7.940 85 HD11 LEU 11 HD11 LEU 11 3.779 -5.540 5.985 86 HD12 LEU 11 HD12 LEU 11 3.842 -5.630 7.746 87 HD13 LEU 11 HD13 LEU 11 5.331 -5.448 6.818 88 HD21 LEU 11 HD21 LEU 11 5.549 -2.040 7.132 89 HD22 LEU 11 HD22 LEU 11 5.644 -2.913 5.601 90 HD23 LEU 11 HD23 LEU 11 6.295 -3.637 7.072 91 HN1 NH2 12 HN1 NH2 12 1.358 -4.059 8.700 92 HN2 NH2 12 HN2 NH2 12 0.296 -2.759 8.952 Start of MODEL 22 1 H1 ACE 1 HA2 ACE 1 -0.842 7.345 -3.056 2 H2 ACE 1 HA3 ACE 1 -1.255 7.501 -4.764 3 H3 ACE 1 HA1 ACE 1 0.401 7.125 -4.287 4 H LEU 2 HN LEU 2 -0.146 5.295 -5.908 5 HA LEU 2 HA LEU 2 -1.876 3.144 -4.939 6 HB2 LEU 2 HB2 LEU 2 -1.652 3.471 -7.298 7 HB3 LEU 2 HB1 LEU 2 0.106 3.537 -7.193 8 HG LEU 2 HG LEU 2 -0.512 1.055 -6.100 9 HD11 LEU 2 HD11 LEU 2 -2.067 1.254 -8.666 10 HD12 LEU 2 HD12 LEU 2 -2.855 1.602 -7.126 11 HD13 LEU 2 HD13 LEU 2 -2.146 0.013 -7.416 12 HD21 LEU 2 HD21 LEU 2 1.366 1.459 -7.567 13 HD22 LEU 2 HD22 LEU 2 0.293 1.890 -8.900 14 HD23 LEU 2 HD23 LEU 2 0.360 0.223 -8.325 15 H VAL 3 HN VAL 3 1.656 3.630 -5.274 16 HA VAL 3 HA VAL 3 2.399 1.118 -4.077 17 HB VAL 3 HB VAL 3 4.604 2.153 -3.984 18 HG11 VAL 3 HG11 VAL 3 3.252 1.771 -6.249 19 HG12 VAL 3 HG12 VAL 3 4.859 2.495 -6.254 20 HG13 VAL 3 HG13 VAL 3 3.429 3.521 -6.367 21 HG21 VAL 3 HG21 VAL 3 3.128 4.771 -4.420 22 HG22 VAL 3 HG22 VAL 3 4.880 4.578 -4.359 23 HG23 VAL 3 HG23 VAL 3 3.909 4.272 -2.919 24 H GLY 4 HN GLY 4 1.404 4.215 -2.814 25 HA2 GLY 4 HA2 GLY 4 2.371 3.732 -0.101 26 HA3 GLY 4 HA1 GLY 4 1.276 5.026 -0.595 27 H ARG 5 HN ARG 5 -0.828 3.751 -1.684 28 HA ARG 5 HA ARG 5 -2.367 2.828 0.516 29 HB2 ARG 5 HB2 ARG 5 -3.515 3.610 -1.391 30 HB3 ARG 5 HB1 ARG 5 -2.522 2.662 -2.492 31 HG2 ARG 5 HG2 ARG 5 -4.367 1.309 -2.541 32 HG3 ARG 5 HG1 ARG 5 -3.686 0.656 -1.060 33 HD2 ARG 5 HD2 ARG 5 -5.822 1.156 -0.303 34 HD3 ARG 5 HD1 ARG 5 -5.045 2.722 0.005 35 HE ARG 5 HE ARG 5 -6.054 3.587 -2.013 36 HH11 ARG 5 HH11 ARG 5 -5.898 0.919 -3.522 37 HH12 ARG 5 HH12 ARG 5 -7.581 0.550 -3.703 38 HH21 ARG 5 HH21 ARG 5 -8.615 2.847 -1.319 39 HH22 ARG 5 HH22 ARG 5 -9.118 1.642 -2.456 40 H GLN 6 HN GLN 6 -0.727 0.972 -2.067 41 HA GLN 6 HA GLN 6 -1.436 -1.627 -1.121 42 HB2 GLN 6 HB2 GLN 6 0.180 -0.365 -3.131 43 HB3 GLN 6 HB1 GLN 6 1.119 -1.659 -2.383 44 HG2 GLN 6 HG2 GLN 6 -0.088 -2.718 -4.138 45 HG3 GLN 6 HG1 GLN 6 -0.976 -3.120 -2.667 46 HE21 GLN 6 HE21 GLN 6 -1.353 -1.856 -5.792 47 HE22 GLN 6 HE22 GLN 6 -2.861 -1.108 -5.578 48 H LEU 7 HN LEU 7 1.475 0.376 -0.494 49 HA LEU 7 HA LEU 7 2.944 -1.448 1.076 50 HB2 LEU 7 HB2 LEU 7 3.764 0.730 0.318 51 HB3 LEU 7 HB1 LEU 7 2.565 1.554 1.315 52 HG LEU 7 HG LEU 7 3.827 -0.095 3.135 53 HD11 LEU 7 HD11 LEU 7 5.513 -0.043 0.914 54 HD12 LEU 7 HD12 LEU 7 5.973 -0.488 2.557 55 HD13 LEU 7 HD13 LEU 7 6.196 1.170 1.997 56 HD21 LEU 7 HD21 LEU 7 3.430 2.657 2.662 57 HD22 LEU 7 HD22 LEU 7 5.157 2.474 2.968 58 HD23 LEU 7 HD23 LEU 7 3.985 1.910 4.159 59 H GLU 8 HN GLU 8 0.749 1.087 2.336 60 HA GLU 8 HA GLU 8 0.696 0.063 5.024 61 HB2 GLU 8 HB2 GLU 8 -0.889 1.993 3.347 62 HB3 GLU 8 HB1 GLU 8 -1.480 1.559 4.951 63 HG2 GLU 8 HG2 GLU 8 1.339 2.100 5.103 64 HG3 GLU 8 HG1 GLU 8 0.530 3.451 4.307 65 H GLU 9 HN GLU 9 -0.914 -0.852 2.110 66 HA GLU 9 HA GLU 9 -3.136 -2.217 3.496 67 HB2 GLU 9 HB2 GLU 9 -2.235 -1.722 0.674 68 HB3 GLU 9 HB1 GLU 9 -3.406 -3.001 0.984 69 HG2 GLU 9 HG2 GLU 9 -3.761 -0.182 2.023 70 HG3 GLU 9 HG1 GLU 9 -4.409 -0.718 0.472 71 H PHE 10 HN PHE 10 0.057 -2.886 2.410 72 HA PHE 10 HA PHE 10 -0.360 -5.823 2.374 73 HB2 PHE 10 HB2 PHE 10 1.053 -4.485 0.726 74 HB3 PHE 10 HB1 PHE 10 2.175 -4.189 2.055 75 HD1 PHE 10 HD1 PHE 10 3.360 -6.084 3.148 76 HD2 PHE 10 HD2 PHE 10 0.905 -6.638 -0.333 77 HE1 PHE 10 HE1 PHE 10 4.402 -8.303 2.766 78 HE2 PHE 10 HE2 PHE 10 1.948 -8.855 -0.716 79 HZ PHE 10 HZ PHE 10 3.697 -9.687 0.833 80 H LEU 11 HN LEU 11 0.691 -3.267 4.460 81 HA LEU 11 HA LEU 11 1.744 -5.291 6.421 82 HB2 LEU 11 HB2 LEU 11 3.038 -3.184 5.243 83 HB3 LEU 11 HB1 LEU 11 2.442 -2.436 6.725 84 HG LEU 11 HG LEU 11 3.630 -5.125 7.063 85 HD11 LEU 11 HD11 LEU 11 5.758 -3.166 7.043 86 HD12 LEU 11 HD12 LEU 11 4.999 -3.255 5.454 87 HD13 LEU 11 HD13 LEU 11 5.668 -4.708 6.194 88 HD21 LEU 11 HD21 LEU 11 3.645 -4.327 9.170 89 HD22 LEU 11 HD22 LEU 11 3.028 -2.782 8.586 90 HD23 LEU 11 HD23 LEU 11 4.767 -3.057 8.683 91 HN1 NH2 12 HN1 NH2 12 -0.161 -5.621 7.705 92 HN2 NH2 12 HN2 NH2 12 -0.983 -4.365 8.497 Start of MODEL 23 1 H1 ACE 1 HA2 ACE 1 -0.507 7.717 -3.244 2 H2 ACE 1 HA3 ACE 1 -0.215 7.663 -4.982 3 H3 ACE 1 HA1 ACE 1 1.055 7.176 -3.859 4 H LEU 2 HN LEU 2 -0.207 5.600 -6.034 5 HA LEU 2 HA LEU 2 -2.011 3.645 -4.934 6 HB2 LEU 2 HB2 LEU 2 -0.264 4.012 -7.328 7 HB3 LEU 2 HB1 LEU 2 -0.817 2.373 -6.987 8 HG LEU 2 HG LEU 2 -3.128 3.782 -6.627 9 HD11 LEU 2 HD11 LEU 2 -3.236 5.286 -8.673 10 HD12 LEU 2 HD12 LEU 2 -1.478 5.172 -8.753 11 HD13 LEU 2 HD13 LEU 2 -2.251 5.901 -7.346 12 HD21 LEU 2 HD21 LEU 2 -2.158 1.828 -8.324 13 HD22 LEU 2 HD22 LEU 2 -2.648 3.097 -9.445 14 HD23 LEU 2 HD23 LEU 2 -3.817 2.424 -8.311 15 H VAL 3 HN VAL 3 1.518 3.857 -5.212 16 HA VAL 3 HA VAL 3 2.058 1.194 -4.208 17 HB VAL 3 HB VAL 3 3.545 3.759 -4.688 18 HG11 VAL 3 HG11 VAL 3 4.404 1.528 -2.877 19 HG12 VAL 3 HG12 VAL 3 4.712 3.260 -2.739 20 HG13 VAL 3 HG13 VAL 3 5.612 2.295 -3.909 21 HG21 VAL 3 HG21 VAL 3 3.939 2.619 -6.594 22 HG22 VAL 3 HG22 VAL 3 3.191 1.167 -5.931 23 HG23 VAL 3 HG23 VAL 3 4.903 1.482 -5.652 24 H GLY 4 HN GLY 4 1.302 4.275 -2.750 25 HA2 GLY 4 HA2 GLY 4 2.260 3.604 -0.087 26 HA3 GLY 4 HA1 GLY 4 1.184 4.947 -0.490 27 H ARG 5 HN ARG 5 -0.908 3.621 -1.725 28 HA ARG 5 HA ARG 5 -2.479 2.680 0.465 29 HB2 ARG 5 HB2 ARG 5 -2.910 3.473 -2.093 30 HB3 ARG 5 HB1 ARG 5 -3.066 1.730 -2.299 31 HG2 ARG 5 HG2 ARG 5 -4.575 3.382 -0.251 32 HG3 ARG 5 HG1 ARG 5 -5.247 2.792 -1.772 33 HD2 ARG 5 HD2 ARG 5 -4.054 0.956 0.333 34 HD3 ARG 5 HD1 ARG 5 -5.787 1.321 0.216 35 HE ARG 5 HE ARG 5 -4.191 -0.070 -1.890 36 HH11 ARG 5 HH21 ARG 5 -6.990 -0.073 -0.032 37 HH12 ARG 5 HH22 ARG 5 -8.053 -0.530 -1.320 38 HH21 ARG 5 HH11 ARG 5 -5.643 -0.201 -3.789 39 HH22 ARG 5 HH12 ARG 5 -7.292 -0.602 -3.444 40 H GLN 6 HN GLN 6 -0.785 0.889 -2.132 41 HA GLN 6 HA GLN 6 -1.480 -1.751 -1.304 42 HB2 GLN 6 HB2 GLN 6 0.366 -0.373 -3.090 43 HB3 GLN 6 HB1 GLN 6 1.107 -1.815 -2.393 44 HG2 GLN 6 HG2 GLN 6 -1.040 -3.052 -3.033 45 HG3 GLN 6 HG1 GLN 6 -1.453 -1.633 -3.994 46 HE21 GLN 6 HE21 GLN 6 0.623 -4.456 -3.838 47 HE22 GLN 6 HE22 GLN 6 1.383 -4.221 -5.337 48 H LEU 7 HN LEU 7 1.444 0.184 -0.565 49 HA LEU 7 HA LEU 7 2.787 -1.635 1.101 50 HB2 LEU 7 HB2 LEU 7 2.899 1.090 0.342 51 HB3 LEU 7 HB1 LEU 7 2.960 1.070 2.105 52 HG LEU 7 HG LEU 7 5.226 0.901 1.106 53 HD11 LEU 7 HD11 LEU 7 4.391 -0.356 3.261 54 HD12 LEU 7 HD12 LEU 7 5.980 -0.733 2.596 55 HD13 LEU 7 HD13 LEU 7 4.613 -1.801 2.274 56 HD21 LEU 7 HD21 LEU 7 4.697 -1.879 0.190 57 HD22 LEU 7 HD22 LEU 7 5.786 -0.664 -0.478 58 HD23 LEU 7 HD23 LEU 7 4.060 -0.590 -0.829 59 H GLU 8 HN GLU 8 0.460 0.900 2.144 60 HA GLU 8 HA GLU 8 0.436 0.081 4.901 61 HB2 GLU 8 HB2 GLU 8 -1.510 1.573 5.006 62 HB3 GLU 8 HB1 GLU 8 -0.262 2.299 3.994 63 HG2 GLU 8 HG2 GLU 8 -1.406 1.626 1.979 64 HG3 GLU 8 HG1 GLU 8 -2.563 0.661 2.897 65 H GLU 9 HN GLU 9 -1.117 -1.115 2.035 66 HA GLU 9 HA GLU 9 -3.221 -2.572 3.496 67 HB2 GLU 9 HB2 GLU 9 -3.054 -1.579 1.011 68 HB3 GLU 9 HB1 GLU 9 -2.430 -3.195 0.679 69 HG2 GLU 9 HG2 GLU 9 -4.551 -3.877 2.176 70 HG3 GLU 9 HG1 GLU 9 -5.158 -2.353 1.530 71 H PHE 10 HN PHE 10 0.049 -3.084 2.483 72 HA PHE 10 HA PHE 10 -0.163 -6.034 2.864 73 HB2 PHE 10 HB2 PHE 10 1.195 -4.344 1.101 74 HB3 PHE 10 HB1 PHE 10 2.449 -4.886 2.217 75 HD1 PHE 10 HD1 PHE 10 1.659 -7.580 2.945 76 HD2 PHE 10 HD2 PHE 10 1.382 -5.605 -0.860 77 HE1 PHE 10 HE1 PHE 10 1.737 -9.777 1.798 78 HE2 PHE 10 HE2 PHE 10 1.460 -7.801 -2.006 79 HZ PHE 10 HZ PHE 10 1.638 -9.889 -0.679 80 H LEU 11 HN LEU 11 0.634 -3.189 4.562 81 HA LEU 11 HA LEU 11 2.103 -4.805 6.622 82 HB2 LEU 11 HB2 LEU 11 3.020 -2.671 4.982 83 HB3 LEU 11 HB1 LEU 11 2.877 -2.034 6.621 84 HG LEU 11 HG LEU 11 5.079 -2.962 6.453 85 HD11 LEU 11 HD11 LEU 11 4.882 -3.964 8.461 86 HD12 LEU 11 HD12 LEU 11 4.095 -5.364 7.731 87 HD13 LEU 11 HD13 LEU 11 3.133 -3.972 8.232 88 HD21 LEU 11 HD21 LEU 11 3.625 -5.181 5.042 89 HD22 LEU 11 HD22 LEU 11 5.133 -5.547 5.880 90 HD23 LEU 11 HD23 LEU 11 5.113 -4.352 4.582 91 HN1 NH2 12 HN1 NH2 12 -0.283 -2.297 5.921 92 HN2 NH2 12 HN2 NH2 12 -0.776 -2.047 7.526 Start of MODEL 24 1 H1 ACE 1 HA2 ACE 1 0.729 7.237 -4.543 2 H2 ACE 1 HA3 ACE 1 0.064 7.345 -2.914 3 H3 ACE 1 HA1 ACE 1 -0.934 7.771 -4.303 4 H LEU 2 HN LEU 2 -0.148 5.543 -5.964 5 HA LEU 2 HA LEU 2 -1.981 3.532 -4.981 6 HB2 LEU 2 HB2 LEU 2 -1.109 4.293 -7.395 7 HB3 LEU 2 HB1 LEU 2 0.041 2.984 -7.118 8 HG LEU 2 HG LEU 2 -2.035 1.576 -6.463 9 HD11 LEU 2 HD11 LEU 2 -3.440 3.600 -8.211 10 HD12 LEU 2 HD12 LEU 2 -3.481 3.708 -6.451 11 HD13 LEU 2 HD13 LEU 2 -4.151 2.293 -7.264 12 HD21 LEU 2 HD21 LEU 2 -2.382 2.082 -9.315 13 HD22 LEU 2 HD22 LEU 2 -1.739 0.652 -8.506 14 HD23 LEU 2 HD23 LEU 2 -0.677 2.012 -8.870 15 H VAL 3 HN VAL 3 1.552 3.784 -5.213 16 HA VAL 3 HA VAL 3 2.110 1.126 -4.223 17 HB VAL 3 HB VAL 3 4.384 2.202 -3.854 18 HG11 VAL 3 HG11 VAL 3 4.485 1.453 -5.990 19 HG12 VAL 3 HG12 VAL 3 4.188 3.127 -6.460 20 HG13 VAL 3 HG13 VAL 3 2.842 1.992 -6.338 21 HG21 VAL 3 HG21 VAL 3 3.531 4.641 -5.268 22 HG22 VAL 3 HG22 VAL 3 4.645 4.460 -3.913 23 HG23 VAL 3 HG23 VAL 3 2.906 4.515 -3.624 24 H GLY 4 HN GLY 4 1.293 4.177 -2.740 25 HA2 GLY 4 HA2 GLY 4 2.232 3.474 -0.073 26 HA3 GLY 4 HA1 GLY 4 1.173 4.831 -0.475 27 H ARG 5 HN ARG 5 -0.934 3.555 -1.723 28 HA ARG 5 HA ARG 5 -2.522 2.603 0.447 29 HB2 ARG 5 HB2 ARG 5 -2.718 2.254 -2.564 30 HB3 ARG 5 HB1 ARG 5 -4.032 1.893 -1.443 31 HG2 ARG 5 HG2 ARG 5 -3.024 4.497 -0.824 32 HG3 ARG 5 HG1 ARG 5 -3.328 4.421 -2.559 33 HD2 ARG 5 HD2 ARG 5 -5.453 5.009 -1.775 34 HD3 ARG 5 HD1 ARG 5 -5.584 3.239 -1.761 35 HE ARG 5 HE ARG 5 -4.715 3.455 0.678 36 HH11 ARG 5 HH11 ARG 5 -7.503 4.701 -0.563 37 HH12 ARG 5 HH12 ARG 5 -7.777 5.873 0.681 38 HH21 ARG 5 HH21 ARG 5 -4.649 5.468 2.122 39 HH22 ARG 5 HH22 ARG 5 -6.160 6.310 2.201 40 H GLN 6 HN GLN 6 -0.770 0.848 -2.120 41 HA GLN 6 HA GLN 6 -1.547 -1.794 -1.268 42 HB2 GLN 6 HB2 GLN 6 -0.725 -1.322 -3.504 43 HB3 GLN 6 HB1 GLN 6 0.787 -0.683 -2.858 44 HG2 GLN 6 HG2 GLN 6 1.510 -2.831 -2.135 45 HG3 GLN 6 HG1 GLN 6 -0.102 -3.523 -2.331 46 HE21 GLN 6 HE21 GLN 6 -0.953 -3.335 -4.733 47 HE22 GLN 6 HE22 GLN 6 0.184 -3.667 -5.948 48 H LEU 7 HN LEU 7 1.238 0.306 -0.522 49 HA LEU 7 HA LEU 7 2.730 -1.607 1.009 50 HB2 LEU 7 HB2 LEU 7 3.340 0.725 0.035 51 HB3 LEU 7 HB1 LEU 7 2.638 1.368 1.521 52 HG LEU 7 HG LEU 7 4.197 -0.498 2.624 53 HD11 LEU 7 HD11 LEU 7 4.887 -0.893 0.032 54 HD12 LEU 7 HD12 LEU 7 5.988 -1.188 1.378 55 HD13 LEU 7 HD13 LEU 7 6.078 0.327 0.480 56 HD21 LEU 7 HD21 LEU 7 5.127 2.203 1.597 57 HD22 LEU 7 HD22 LEU 7 5.945 1.275 2.855 58 HD23 LEU 7 HD23 LEU 7 4.316 1.890 3.131 59 H GLU 8 HN GLU 8 0.715 1.121 2.216 60 HA GLU 8 HA GLU 8 0.681 0.312 4.935 61 HB2 GLU 8 HB2 GLU 8 -1.357 1.753 5.020 62 HB3 GLU 8 HB1 GLU 8 -0.065 2.511 4.089 63 HG2 GLU 8 HG2 GLU 8 -1.650 2.764 2.482 64 HG3 GLU 8 HG1 GLU 8 -1.352 1.057 2.156 65 H GLU 9 HN GLU 9 -1.048 -0.797 2.125 66 HA GLU 9 HA GLU 9 -3.008 -2.390 3.641 67 HB2 GLU 9 HB2 GLU 9 -3.487 -1.390 1.423 68 HB3 GLU 9 HB1 GLU 9 -2.182 -2.342 0.715 69 HG2 GLU 9 HG2 GLU 9 -3.336 -4.365 0.985 70 HG3 GLU 9 HG1 GLU 9 -4.393 -3.704 2.232 71 H PHE 10 HN PHE 10 0.189 -2.730 2.327 72 HA PHE 10 HA PHE 10 0.261 -5.640 2.235 73 HB2 PHE 10 HB2 PHE 10 1.839 -3.403 1.495 74 HB3 PHE 10 HB1 PHE 10 2.818 -4.344 2.619 75 HD1 PHE 10 HD1 PHE 10 1.958 -7.091 2.129 76 HD2 PHE 10 HD2 PHE 10 2.630 -3.893 -0.659 77 HE1 PHE 10 HE1 PHE 10 2.429 -8.748 0.343 78 HE2 PHE 10 HE2 PHE 10 3.098 -5.548 -2.445 79 HZ PHE 10 HZ PHE 10 3.000 -7.974 -1.944 80 H LEU 11 HN LEU 11 0.808 -3.155 4.639 81 HA LEU 11 HA LEU 11 1.579 -5.274 6.625 82 HB2 LEU 11 HB2 LEU 11 2.795 -2.802 5.782 83 HB3 LEU 11 HB1 LEU 11 2.349 -2.674 7.485 84 HG LEU 11 HG LEU 11 3.406 -5.103 7.603 85 HD11 LEU 11 HD11 LEU 11 5.480 -4.280 5.784 86 HD12 LEU 11 HD12 LEU 11 3.943 -4.337 4.923 87 HD13 LEU 11 HD13 LEU 11 4.534 -5.767 5.770 88 HD21 LEU 11 HD21 LEU 11 5.604 -3.192 7.366 89 HD22 LEU 11 HD22 LEU 11 4.992 -4.021 8.799 90 HD23 LEU 11 HD23 LEU 11 4.236 -2.522 8.255 91 HN1 NH2 12 HN1 NH2 12 -1.192 -4.161 5.872 92 HN2 NH2 12 HN2 NH2 12 -1.815 -3.549 7.328 Start of MODEL 25 1 H1 ACE 1 HA2 ACE 1 -0.535 7.373 -3.168 2 H2 ACE 1 HA3 ACE 1 -0.920 7.473 -4.886 3 H3 ACE 1 HA1 ACE 1 0.715 7.063 -4.374 4 H LEU 2 HN LEU 2 -0.064 5.234 -6.012 5 HA LEU 2 HA LEU 2 -1.812 3.174 -4.958 6 HB2 LEU 2 HB2 LEU 2 -0.615 3.858 -7.372 7 HB3 LEU 2 HB1 LEU 2 0.226 2.377 -6.913 8 HG LEU 2 HG LEU 2 -2.636 2.171 -6.420 9 HD11 LEU 2 HD11 LEU 2 -1.867 3.551 -8.812 10 HD12 LEU 2 HD12 LEU 2 -3.481 3.039 -8.316 11 HD13 LEU 2 HD13 LEU 2 -2.461 1.951 -9.258 12 HD21 LEU 2 HD21 LEU 2 -2.337 0.060 -7.511 13 HD22 LEU 2 HD22 LEU 2 -0.851 0.350 -6.607 14 HD23 LEU 2 HD23 LEU 2 -0.890 0.622 -8.349 15 H VAL 3 HN VAL 3 1.703 3.683 -5.037 16 HA VAL 3 HA VAL 3 2.386 1.139 -3.831 17 HB VAL 3 HB VAL 3 3.853 2.690 -5.200 18 HG11 VAL 3 HG11 VAL 3 4.253 4.226 -2.638 19 HG12 VAL 3 HG12 VAL 3 3.001 4.708 -3.784 20 HG13 VAL 3 HG13 VAL 3 4.692 4.686 -4.283 21 HG21 VAL 3 HG21 VAL 3 4.488 1.105 -2.918 22 HG22 VAL 3 HG22 VAL 3 5.531 2.527 -2.875 23 HG23 VAL 3 HG23 VAL 3 5.525 1.481 -4.295 24 H GLY 4 HN GLY 4 1.308 4.231 -2.627 25 HA2 GLY 4 HA2 GLY 4 2.197 3.781 0.120 26 HA3 GLY 4 HA1 GLY 4 1.115 5.067 -0.422 27 H ARG 5 HN ARG 5 -0.932 3.676 -1.603 28 HA ARG 5 HA ARG 5 -2.471 2.756 0.647 29 HB2 ARG 5 HB2 ARG 5 -3.160 3.764 -1.644 30 HB3 ARG 5 HB1 ARG 5 -2.998 2.118 -2.261 31 HG2 ARG 5 HG2 ARG 5 -4.537 2.345 0.249 32 HG3 ARG 5 HG1 ARG 5 -5.289 3.113 -1.149 33 HD2 ARG 5 HD2 ARG 5 -4.823 0.929 -2.419 34 HD3 ARG 5 HD1 ARG 5 -4.485 0.212 -0.832 35 HE ARG 5 HE ARG 5 -6.815 1.233 -0.211 36 HH11 ARG 5 HH21 ARG 5 -6.405 -1.368 -2.007 37 HH12 ARG 5 HH22 ARG 5 -7.762 -1.172 -3.065 38 HH21 ARG 5 HH11 ARG 5 -8.347 2.118 -2.137 39 HH22 ARG 5 HH12 ARG 5 -8.862 0.801 -3.139 40 H GLN 6 HN GLN 6 -0.804 1.055 -2.007 41 HA GLN 6 HA GLN 6 -1.598 -1.603 -1.262 42 HB2 GLN 6 HB2 GLN 6 -0.365 -0.438 -3.360 43 HB3 GLN 6 HB1 GLN 6 1.051 -1.078 -2.525 44 HG2 GLN 6 HG2 GLN 6 -1.350 -2.834 -2.962 45 HG3 GLN 6 HG1 GLN 6 -0.186 -2.592 -4.265 46 HE21 GLN 6 HE21 GLN 6 1.705 -3.844 -4.188 47 HE22 GLN 6 HE22 GLN 6 2.193 -4.763 -2.846 48 H LEU 7 HN LEU 7 1.402 0.253 -0.590 49 HA LEU 7 HA LEU 7 2.718 -1.708 0.983 50 HB2 LEU 7 HB2 LEU 7 2.721 1.283 0.742 51 HB3 LEU 7 HB1 LEU 7 3.657 0.538 2.039 52 HG LEU 7 HG LEU 7 3.889 -0.250 -0.879 53 HD11 LEU 7 HD11 LEU 7 5.063 1.963 0.649 54 HD12 LEU 7 HD12 LEU 7 5.024 1.698 -1.094 55 HD13 LEU 7 HD13 LEU 7 6.272 0.930 -0.112 56 HD21 LEU 7 HD21 LEU 7 4.976 -2.015 0.015 57 HD22 LEU 7 HD22 LEU 7 4.866 -1.331 1.637 58 HD23 LEU 7 HD23 LEU 7 6.204 -0.882 0.580 59 H GLU 8 HN GLU 8 0.594 0.977 2.052 60 HA GLU 8 HA GLU 8 0.600 0.240 4.832 61 HB2 GLU 8 HB2 GLU 8 -0.351 2.290 3.200 62 HB3 GLU 8 HB1 GLU 8 -1.823 1.540 3.817 63 HG2 GLU 8 HG2 GLU 8 0.484 2.270 5.628 64 HG3 GLU 8 HG1 GLU 8 -0.813 3.407 5.255 65 H GLU 9 HN GLU 9 -1.085 -0.938 2.034 66 HA GLU 9 HA GLU 9 -3.162 -2.331 3.614 67 HB2 GLU 9 HB2 GLU 9 -3.600 -1.266 1.404 68 HB3 GLU 9 HB1 GLU 9 -2.449 -2.378 0.662 69 HG2 GLU 9 HG2 GLU 9 -3.814 -4.268 1.116 70 HG3 GLU 9 HG1 GLU 9 -4.814 -3.369 2.259 71 H PHE 10 HN PHE 10 0.009 -2.902 2.405 72 HA PHE 10 HA PHE 10 -0.303 -5.863 2.530 73 HB2 PHE 10 HB2 PHE 10 1.071 -4.096 0.884 74 HB3 PHE 10 HB1 PHE 10 2.336 -4.715 1.946 75 HD1 PHE 10 HD1 PHE 10 -0.767 -6.293 0.548 76 HD2 PHE 10 HD2 PHE 10 3.519 -6.383 0.811 77 HE1 PHE 10 HE1 PHE 10 -0.733 -8.418 -0.730 78 HE2 PHE 10 HE2 PHE 10 3.554 -8.507 -0.466 79 HZ PHE 10 HZ PHE 10 1.427 -9.525 -1.238 80 H LEU 11 HN LEU 11 0.691 -3.200 4.436 81 HA LEU 11 HA LEU 11 2.487 -4.874 6.135 82 HB2 LEU 11 HB2 LEU 11 1.936 -1.942 5.729 83 HB3 LEU 11 HB1 LEU 11 2.741 -2.486 7.201 84 HG LEU 11 HG LEU 11 3.745 -3.527 4.583 85 HD11 LEU 11 HD11 LEU 11 3.419 -1.023 4.345 86 HD12 LEU 11 HD12 LEU 11 5.088 -1.569 4.181 87 HD13 LEU 11 HD13 LEU 11 4.548 -0.821 5.684 88 HD21 LEU 11 HD21 LEU 11 5.591 -4.038 5.826 89 HD22 LEU 11 HD22 LEU 11 4.493 -3.843 7.193 90 HD23 LEU 11 HD23 LEU 11 5.539 -2.509 6.705 91 HN1 NH2 12 HN1 NH2 12 0.121 -5.951 6.646 92 HN2 NH2 12 HN2 NH2 12 -0.652 -5.303 8.011 Start of MODEL 26 1 H1 ACE 1 HA2 ACE 1 0.549 7.120 -3.052 2 H2 ACE 1 HA3 ACE 1 -1.111 7.706 -2.953 3 H3 ACE 1 HA1 ACE 1 -0.272 7.693 -4.503 4 H LEU 2 HN LEU 2 -0.198 5.753 -5.686 5 HA LEU 2 HA LEU 2 -2.163 3.720 -4.952 6 HB2 LEU 2 HB2 LEU 2 -0.556 4.582 -7.247 7 HB3 LEU 2 HB1 LEU 2 -0.664 2.825 -7.126 8 HG LEU 2 HG LEU 2 -3.089 2.922 -7.075 9 HD11 LEU 2 HD11 LEU 2 -2.541 5.827 -6.662 10 HD12 LEU 2 HD12 LEU 2 -3.783 4.805 -5.939 11 HD13 LEU 2 HD13 LEU 2 -3.979 5.398 -7.587 12 HD21 LEU 2 HD21 LEU 2 -1.543 4.233 -9.234 13 HD22 LEU 2 HD22 LEU 2 -3.282 4.521 -9.277 14 HD23 LEU 2 HD23 LEU 2 -2.661 2.871 -9.318 15 H VAL 3 HN VAL 3 1.365 3.717 -5.520 16 HA VAL 3 HA VAL 3 1.766 1.029 -4.537 17 HB VAL 3 HB VAL 3 3.333 2.203 -6.020 18 HG11 VAL 3 HG11 VAL 3 3.362 4.162 -3.737 19 HG12 VAL 3 HG12 VAL 3 3.175 4.474 -5.463 20 HG13 VAL 3 HG13 VAL 3 4.755 4.038 -4.812 21 HG21 VAL 3 HG21 VAL 3 4.209 0.492 -4.421 22 HG22 VAL 3 HG22 VAL 3 4.569 1.787 -3.279 23 HG23 VAL 3 HG23 VAL 3 5.410 1.718 -4.827 24 H GLY 4 HN GLY 4 1.420 4.164 -3.075 25 HA2 GLY 4 HA2 GLY 4 2.600 3.490 -0.507 26 HA3 GLY 4 HA1 GLY 4 1.557 4.879 -0.833 27 H ARG 5 HN ARG 5 -0.721 3.660 -1.801 28 HA ARG 5 HA ARG 5 -2.051 2.791 0.586 29 HB2 ARG 5 HB2 ARG 5 -2.613 3.377 -2.167 30 HB3 ARG 5 HB1 ARG 5 -3.365 1.830 -1.770 31 HG2 ARG 5 HG2 ARG 5 -5.040 3.064 -0.871 32 HG3 ARG 5 HG1 ARG 5 -3.923 3.364 0.461 33 HD2 ARG 5 HD2 ARG 5 -4.007 5.098 -2.029 34 HD3 ARG 5 HD1 ARG 5 -4.920 5.470 -0.553 35 HE ARG 5 HE ARG 5 -2.065 5.795 -0.868 36 HH11 ARG 5 HH11 ARG 5 -4.683 5.226 1.287 37 HH12 ARG 5 HH12 ARG 5 -3.733 5.445 2.718 38 HH21 ARG 5 HH21 ARG 5 -0.759 5.908 0.999 39 HH22 ARG 5 HH22 ARG 5 -1.514 5.830 2.555 40 H GLN 6 HN GLN 6 -0.408 1.093 -2.035 41 HA GLN 6 HA GLN 6 -1.277 -1.574 -1.454 42 HB2 GLN 6 HB2 GLN 6 -0.172 -1.015 -3.527 43 HB3 GLN 6 HB1 GLN 6 1.229 -0.371 -2.670 44 HG2 GLN 6 HG2 GLN 6 0.474 -3.205 -2.122 45 HG3 GLN 6 HG1 GLN 6 1.218 -2.850 -3.683 46 HE21 GLN 6 HE21 GLN 6 3.256 -1.262 -3.392 47 HE22 GLN 6 HE22 GLN 6 4.310 -1.686 -2.131 48 H LEU 7 HN LEU 7 1.830 0.027 -0.590 49 HA LEU 7 HA LEU 7 2.802 -1.940 1.182 50 HB2 LEU 7 HB2 LEU 7 3.046 1.043 0.907 51 HB3 LEU 7 HB1 LEU 7 3.793 0.251 2.294 52 HG LEU 7 HG LEU 7 4.260 -0.995 -0.368 53 HD11 LEU 7 HD11 LEU 7 4.828 1.794 0.166 54 HD12 LEU 7 HD12 LEU 7 5.103 0.870 -1.310 55 HD13 LEU 7 HD13 LEU 7 6.328 0.891 -0.042 56 HD21 LEU 7 HD21 LEU 7 6.163 -1.798 0.668 57 HD22 LEU 7 HD22 LEU 7 5.157 -1.540 2.094 58 HD23 LEU 7 HD23 LEU 7 6.372 -0.344 1.642 59 H GLU 8 HN GLU 8 0.617 0.804 1.853 60 HA GLU 8 HA GLU 8 0.335 0.386 4.663 61 HB2 GLU 8 HB2 GLU 8 -0.480 2.233 2.879 62 HB3 GLU 8 HB1 GLU 8 -1.974 1.303 2.995 63 HG2 GLU 8 HG2 GLU 8 -0.500 2.219 5.464 64 HG3 GLU 8 HG1 GLU 8 -1.670 3.261 4.652 65 H GLU 9 HN GLU 9 -1.073 -1.145 1.853 66 HA GLU 9 HA GLU 9 -3.087 -2.639 3.391 67 HB2 GLU 9 HB2 GLU 9 -3.305 -1.847 0.994 68 HB3 GLU 9 HB1 GLU 9 -2.065 -3.022 0.557 69 HG2 GLU 9 HG2 GLU 9 -3.436 -4.863 1.186 70 HG3 GLU 9 HG1 GLU 9 -4.576 -3.819 2.035 71 H PHE 10 HN PHE 10 0.219 -2.966 2.425 72 HA PHE 10 HA PHE 10 0.386 -5.871 2.632 73 HB2 PHE 10 HB2 PHE 10 2.103 -3.521 2.143 74 HB3 PHE 10 HB1 PHE 10 2.919 -4.833 2.993 75 HD1 PHE 10 HD2 PHE 10 0.278 -4.760 0.324 76 HD2 PHE 10 HD1 PHE 10 4.189 -6.090 1.500 77 HE1 PHE 10 HE2 PHE 10 0.493 -6.012 -1.806 78 HE2 PHE 10 HE1 PHE 10 4.403 -7.344 -0.628 79 HZ PHE 10 HZ PHE 10 2.556 -7.302 -2.282 80 H LEU 11 HN LEU 11 0.676 -3.118 4.800 81 HA LEU 11 HA LEU 11 0.808 -4.985 7.112 82 HB2 LEU 11 HB2 LEU 11 3.121 -4.162 6.106 83 HB3 LEU 11 HB1 LEU 11 2.741 -2.694 7.006 84 HG LEU 11 HG LEU 11 2.392 -4.096 9.050 85 HD11 LEU 11 HD11 LEU 11 3.371 -6.425 8.943 86 HD12 LEU 11 HD12 LEU 11 3.396 -6.264 7.187 87 HD13 LEU 11 HD13 LEU 11 1.861 -6.229 8.054 88 HD21 LEU 11 HD21 LEU 11 4.648 -4.068 9.584 89 HD22 LEU 11 HD22 LEU 11 4.672 -3.065 8.134 90 HD23 LEU 11 HD23 LEU 11 5.129 -4.765 8.038 91 HN1 NH2 12 HN1 NH2 12 -1.087 -4.205 8.138 92 HN2 NH2 12 HN2 NH2 12 -1.371 -2.573 8.509 Start of MODEL 27 1 H1 ACE 1 HA2 ACE 1 -0.590 7.912 -3.849 2 H2 ACE 1 HA3 ACE 1 0.842 7.386 -4.734 3 H3 ACE 1 HA1 ACE 1 0.788 7.237 -2.979 4 H LEU 2 HN LEU 2 -0.013 5.728 -5.972 5 HA LEU 2 HA LEU 2 -1.976 3.836 -5.063 6 HB2 LEU 2 HB2 LEU 2 -0.706 4.575 -7.424 7 HB3 LEU 2 HB1 LEU 2 -0.106 2.939 -7.140 8 HG LEU 2 HG LEU 2 -3.040 3.679 -7.026 9 HD11 LEU 2 HD11 LEU 2 -3.042 2.386 -9.263 10 HD12 LEU 2 HD12 LEU 2 -1.309 2.706 -9.299 11 HD13 LEU 2 HD13 LEU 2 -2.452 4.048 -9.290 12 HD21 LEU 2 HD21 LEU 2 -3.417 1.323 -6.984 13 HD22 LEU 2 HD22 LEU 2 -2.116 1.606 -5.826 14 HD23 LEU 2 HD23 LEU 2 -1.746 0.974 -7.430 15 H VAL 3 HN VAL 3 1.568 3.804 -5.228 16 HA VAL 3 HA VAL 3 1.865 1.090 -4.229 17 HB VAL 3 HB VAL 3 3.549 2.335 -5.574 18 HG11 VAL 3 HG11 VAL 3 4.941 3.983 -4.031 19 HG12 VAL 3 HG12 VAL 3 3.398 4.144 -3.190 20 HG13 VAL 3 HG13 VAL 3 3.519 4.556 -4.900 21 HG21 VAL 3 HG21 VAL 3 5.100 1.002 -4.623 22 HG22 VAL 3 HG22 VAL 3 3.994 0.754 -3.270 23 HG23 VAL 3 HG23 VAL 3 5.185 2.054 -3.210 24 H GLY 4 HN GLY 4 1.302 4.204 -2.814 25 HA2 GLY 4 HA2 GLY 4 2.277 3.569 -0.151 26 HA3 GLY 4 HA1 GLY 4 1.228 4.929 -0.573 27 H ARG 5 HN ARG 5 -0.919 3.632 -1.732 28 HA ARG 5 HA ARG 5 -2.438 2.757 0.540 29 HB2 ARG 5 HB2 ARG 5 -2.735 3.193 -2.320 30 HB3 ARG 5 HB1 ARG 5 -3.623 1.755 -1.814 31 HG2 ARG 5 HG2 ARG 5 -3.830 4.449 -0.440 32 HG3 ARG 5 HG1 ARG 5 -4.972 3.865 -1.652 33 HD2 ARG 5 HD2 ARG 5 -4.612 1.801 0.318 34 HD3 ARG 5 HD1 ARG 5 -5.003 3.322 1.143 35 HE ARG 5 HE ARG 5 -7.176 3.005 0.284 36 HH11 ARG 5 HH21 ARG 5 -6.405 0.325 -0.948 37 HH12 ARG 5 HH22 ARG 5 -6.821 0.588 -2.609 38 HH21 ARG 5 HH11 ARG 5 -7.018 4.036 -2.290 39 HH22 ARG 5 HH12 ARG 5 -7.166 2.689 -3.371 40 H GLN 6 HN GLN 6 -0.949 0.938 -2.168 41 HA GLN 6 HA GLN 6 -1.732 -1.675 -1.324 42 HB2 GLN 6 HB2 GLN 6 -0.844 -1.245 -3.529 43 HB3 GLN 6 HB1 GLN 6 0.653 -0.598 -2.857 44 HG2 GLN 6 HG2 GLN 6 1.318 -2.753 -2.035 45 HG3 GLN 6 HG1 GLN 6 -0.268 -3.442 -2.388 46 HE21 GLN 6 HE21 GLN 6 1.954 -4.694 -3.523 47 HE22 GLN 6 HE22 GLN 6 1.999 -4.390 -5.193 48 H LEU 7 HN LEU 7 1.216 0.223 -0.610 49 HA LEU 7 HA LEU 7 2.575 -1.706 0.968 50 HB2 LEU 7 HB2 LEU 7 3.155 0.711 0.052 51 HB3 LEU 7 HB1 LEU 7 2.587 1.222 1.642 52 HG LEU 7 HG LEU 7 4.982 0.852 1.767 53 HD11 LEU 7 HD11 LEU 7 3.317 -0.052 3.576 54 HD12 LEU 7 HD12 LEU 7 5.013 -0.530 3.660 55 HD13 LEU 7 HD13 LEU 7 3.817 -1.639 2.989 56 HD21 LEU 7 HD21 LEU 7 4.289 -1.417 0.066 57 HD22 LEU 7 HD22 LEU 7 5.331 -1.896 1.406 58 HD23 LEU 7 HD23 LEU 7 5.850 -0.628 0.295 59 H GLU 8 HN GLU 8 0.260 0.839 1.975 60 HA GLU 8 HA GLU 8 0.268 0.227 4.765 61 HB2 GLU 8 HB2 GLU 8 -0.675 2.279 3.870 62 HB3 GLU 8 HB1 GLU 8 -1.819 1.372 2.878 63 HG2 GLU 8 HG2 GLU 8 -3.111 2.025 4.738 64 HG3 GLU 8 HG1 GLU 8 -2.642 0.368 5.123 65 H GLU 9 HN GLU 9 -1.281 -1.228 1.992 66 HA GLU 9 HA GLU 9 -3.135 -2.873 3.567 67 HB2 GLU 9 HB2 GLU 9 -2.220 -2.773 0.680 68 HB3 GLU 9 HB1 GLU 9 -3.424 -3.928 1.256 69 HG2 GLU 9 HG2 GLU 9 -4.023 -1.233 2.170 70 HG3 GLU 9 HG1 GLU 9 -3.914 -1.305 0.412 71 H PHE 10 HN PHE 10 0.153 -3.068 2.472 72 HA PHE 10 HA PHE 10 0.288 -6.008 2.830 73 HB2 PHE 10 HB2 PHE 10 1.433 -4.597 1.002 74 HB3 PHE 10 HB1 PHE 10 2.531 -4.055 2.272 75 HD1 PHE 10 HD2 PHE 10 1.057 -7.231 0.921 76 HD2 PHE 10 HD1 PHE 10 4.469 -5.291 2.666 77 HE1 PHE 10 HE2 PHE 10 2.366 -9.323 0.687 78 HE2 PHE 10 HE1 PHE 10 5.778 -7.385 2.434 79 HZ PHE 10 HZ PHE 10 4.727 -9.400 1.444 80 H LEU 11 HN LEU 11 0.734 -3.130 4.652 81 HA LEU 11 HA LEU 11 2.817 -3.588 6.421 82 HB2 LEU 11 HB2 LEU 11 0.176 -2.297 6.449 83 HB3 LEU 11 HB1 LEU 11 0.759 -2.736 8.055 84 HG LEU 11 HG LEU 11 2.392 -1.197 6.017 85 HD11 LEU 11 HD11 LEU 11 0.368 -0.354 7.990 86 HD12 LEU 11 HD12 LEU 11 1.007 0.512 6.591 87 HD13 LEU 11 HD13 LEU 11 1.904 0.506 8.111 88 HD21 LEU 11 HD21 LEU 11 3.875 -2.279 7.511 89 HD22 LEU 11 HD22 LEU 11 2.795 -2.049 8.886 90 HD23 LEU 11 HD23 LEU 11 3.668 -0.673 8.211 91 HN1 NH2 12 HN1 NH2 12 2.638 -4.506 8.758 92 HN2 NH2 12 HN2 NH2 12 1.800 -5.970 8.961 Start of MODEL 28 1 H1 ACE 1 HA2 ACE 1 0.346 7.529 -2.920 2 H2 ACE 1 HA3 ACE 1 -0.397 7.849 -4.488 3 H3 ACE 1 HA1 ACE 1 1.228 7.167 -4.404 4 H LEU 2 HN LEU 2 -0.256 5.663 -5.928 5 HA LEU 2 HA LEU 2 -2.022 3.775 -4.672 6 HB2 LEU 2 HB2 LEU 2 -1.688 4.365 -7.150 7 HB3 LEU 2 HB1 LEU 2 -0.265 3.323 -7.099 8 HG LEU 2 HG LEU 2 -2.660 2.097 -5.914 9 HD11 LEU 2 HD11 LEU 2 -3.959 1.859 -7.861 10 HD12 LEU 2 HD12 LEU 2 -2.641 2.369 -8.914 11 HD13 LEU 2 HD13 LEU 2 -3.478 3.554 -7.912 12 HD21 LEU 2 HD21 LEU 2 -1.562 0.677 -8.138 13 HD22 LEU 2 HD22 LEU 2 -1.380 0.313 -6.422 14 HD23 LEU 2 HD23 LEU 2 -0.221 1.371 -7.227 15 H VAL 3 HN VAL 3 1.456 4.013 -4.988 16 HA VAL 3 HA VAL 3 2.041 1.261 -4.240 17 HB VAL 3 HB VAL 3 4.334 2.268 -3.910 18 HG11 VAL 3 HG11 VAL 3 4.698 2.414 -6.190 19 HG12 VAL 3 HG12 VAL 3 3.270 3.412 -6.460 20 HG13 VAL 3 HG13 VAL 3 3.097 1.677 -6.198 21 HG21 VAL 3 HG21 VAL 3 4.697 4.560 -4.014 22 HG22 VAL 3 HG22 VAL 3 3.120 4.529 -3.225 23 HG23 VAL 3 HG23 VAL 3 3.235 4.853 -4.955 24 H GLY 4 HN GLY 4 1.380 4.263 -2.562 25 HA2 GLY 4 HA2 GLY 4 2.324 3.333 0.038 26 HA3 GLY 4 HA1 GLY 4 1.355 4.784 -0.255 27 H ARG 5 HN ARG 5 -0.782 3.583 -1.663 28 HA ARG 5 HA ARG 5 -2.476 2.684 0.464 29 HB2 ARG 5 HB2 ARG 5 -3.087 3.731 -1.769 30 HB3 ARG 5 HB1 ARG 5 -2.733 2.174 -2.518 31 HG2 ARG 5 HG2 ARG 5 -5.111 2.265 -2.102 32 HG3 ARG 5 HG1 ARG 5 -4.406 1.125 -0.954 33 HD2 ARG 5 HD2 ARG 5 -4.402 2.846 0.800 34 HD3 ARG 5 HD1 ARG 5 -5.045 4.036 -0.349 35 HE ARG 5 HE ARG 5 -7.143 2.871 -0.343 36 HH11 ARG 5 HH11 ARG 5 -4.700 0.824 0.879 37 HH12 ARG 5 HH12 ARG 5 -5.759 -0.070 1.918 38 HH21 ARG 5 HH21 ARG 5 -8.522 1.919 1.256 39 HH22 ARG 5 HH22 ARG 5 -7.923 0.548 2.130 40 H GLN 6 HN GLN 6 -0.837 0.906 -2.170 41 HA GLN 6 HA GLN 6 -1.699 -1.716 -1.412 42 HB2 GLN 6 HB2 GLN 6 0.213 -0.400 -3.197 43 HB3 GLN 6 HB1 GLN 6 0.816 -1.948 -2.599 44 HG2 GLN 6 HG2 GLN 6 -2.022 -1.884 -3.490 45 HG3 GLN 6 HG1 GLN 6 -0.796 -1.757 -4.753 46 HE21 GLN 6 HE21 GLN 6 -1.979 -4.047 -5.131 47 HE22 GLN 6 HE22 GLN 6 -1.197 -5.371 -4.413 48 H LEU 7 HN LEU 7 1.299 0.093 -0.653 49 HA LEU 7 HA LEU 7 2.527 -1.891 0.978 50 HB2 LEU 7 HB2 LEU 7 2.687 1.028 0.489 51 HB3 LEU 7 HB1 LEU 7 3.347 0.492 2.034 52 HG LEU 7 HG LEU 7 5.008 0.511 0.118 53 HD11 LEU 7 HD11 LEU 7 4.938 -1.048 2.254 54 HD12 LEU 7 HD12 LEU 7 6.120 -1.340 0.979 55 HD13 LEU 7 HD13 LEU 7 4.651 -2.314 1.060 56 HD21 LEU 7 HD21 LEU 7 3.502 -0.273 -1.649 57 HD22 LEU 7 HD22 LEU 7 3.246 -1.790 -0.788 58 HD23 LEU 7 HD23 LEU 7 4.832 -1.415 -1.459 59 H GLU 8 HN GLU 8 0.167 0.647 1.750 60 HA GLU 8 HA GLU 8 0.170 0.249 4.599 61 HB2 GLU 8 HB2 GLU 8 -0.761 2.168 3.105 62 HB3 GLU 8 HB1 GLU 8 -2.183 1.139 2.922 63 HG2 GLU 8 HG2 GLU 8 -1.121 1.631 5.679 64 HG3 GLU 8 HG1 GLU 8 -2.052 2.906 4.893 65 H GLU 9 HN GLU 9 -1.392 -1.339 1.893 66 HA GLU 9 HA GLU 9 -3.265 -2.865 3.567 67 HB2 GLU 9 HB2 GLU 9 -3.876 -2.306 1.301 68 HB3 GLU 9 HB1 GLU 9 -2.368 -2.970 0.673 69 HG2 GLU 9 HG2 GLU 9 -3.941 -4.875 2.277 70 HG3 GLU 9 HG1 GLU 9 -4.739 -4.349 0.793 71 H PHE 10 HN PHE 10 0.003 -3.166 2.423 72 HA PHE 10 HA PHE 10 0.112 -6.060 3.148 73 HB2 PHE 10 HB2 PHE 10 0.998 -5.162 0.960 74 HB3 PHE 10 HB1 PHE 10 2.188 -4.242 1.881 75 HD1 PHE 10 HD2 PHE 10 4.000 -5.365 3.090 76 HD2 PHE 10 HD1 PHE 10 1.129 -7.596 0.802 77 HE1 PHE 10 HE2 PHE 10 5.463 -7.365 3.204 78 HE2 PHE 10 HE1 PHE 10 2.592 -9.595 0.914 79 HZ PHE 10 HZ PHE 10 4.758 -9.479 2.116 80 H LEU 11 HN LEU 11 0.579 -3.046 4.561 81 HA LEU 11 HA LEU 11 1.732 -4.078 6.971 82 HB2 LEU 11 HB2 LEU 11 3.546 -3.993 4.939 83 HB3 LEU 11 HB1 LEU 11 3.772 -2.388 5.636 84 HG LEU 11 HG LEU 11 3.672 -4.831 7.396 85 HD11 LEU 11 HD11 LEU 11 6.323 -3.732 6.632 86 HD12 LEU 11 HD12 LEU 11 5.502 -4.687 5.398 87 HD13 LEU 11 HD13 LEU 11 5.851 -5.396 6.975 88 HD21 LEU 11 HD21 LEU 11 4.827 -2.037 7.601 89 HD22 LEU 11 HD22 LEU 11 5.151 -3.305 8.784 90 HD23 LEU 11 HD23 LEU 11 3.504 -2.721 8.546 91 HN1 NH2 12 HN1 NH2 12 -0.308 -2.078 5.976 92 HN2 NH2 12 HN2 NH2 12 0.072 -0.613 6.745 Start of MODEL 29 1 H1 ACE 1 HA2 ACE 1 0.878 7.282 -4.099 2 H2 ACE 1 HA3 ACE 1 -0.435 7.790 -3.038 3 H3 ACE 1 HA1 ACE 1 -0.683 7.740 -4.782 4 H LEU 2 HN LEU 2 -0.840 5.629 -5.806 5 HA LEU 2 HA LEU 2 -2.252 3.675 -4.232 6 HB2 LEU 2 HB2 LEU 2 -2.478 4.148 -6.696 7 HB3 LEU 2 HB1 LEU 2 -0.907 3.386 -6.938 8 HG LEU 2 HG LEU 2 -1.820 1.311 -5.852 9 HD11 LEU 2 HD11 LEU 2 -3.913 3.071 -5.156 10 HD12 LEU 2 HD12 LEU 2 -3.843 1.334 -4.857 11 HD13 LEU 2 HD13 LEU 2 -4.602 1.947 -6.327 12 HD21 LEU 2 HD21 LEU 2 -3.166 0.637 -7.816 13 HD22 LEU 2 HD22 LEU 2 -1.742 1.552 -8.309 14 HD23 LEU 2 HD23 LEU 2 -3.324 2.331 -8.285 15 H VAL 3 HN VAL 3 1.100 4.137 -5.116 16 HA VAL 3 HA VAL 3 2.088 1.499 -4.508 17 HB VAL 3 HB VAL 3 3.333 4.271 -4.338 18 HG11 VAL 3 HG11 VAL 3 5.248 2.331 -5.053 19 HG12 VAL 3 HG12 VAL 3 4.369 1.650 -3.684 20 HG13 VAL 3 HG13 VAL 3 5.153 3.223 -3.535 21 HG21 VAL 3 HG21 VAL 3 2.280 3.107 -6.547 22 HG22 VAL 3 HG22 VAL 3 3.900 2.410 -6.584 23 HG23 VAL 3 HG23 VAL 3 3.692 4.162 -6.599 24 H GLY 4 HN GLY 4 1.411 4.406 -2.622 25 HA2 GLY 4 HA2 GLY 4 2.512 3.384 -0.128 26 HA3 GLY 4 HA1 GLY 4 1.452 4.792 -0.291 27 H ARG 5 HN ARG 5 -0.723 3.640 -1.582 28 HA ARG 5 HA ARG 5 -2.247 2.515 0.540 29 HB2 ARG 5 HB2 ARG 5 -3.292 3.585 -1.345 30 HB3 ARG 5 HB1 ARG 5 -2.482 2.510 -2.485 31 HG2 ARG 5 HG2 ARG 5 -4.636 1.589 -2.354 32 HG3 ARG 5 HG1 ARG 5 -3.729 0.608 -1.204 33 HD2 ARG 5 HD2 ARG 5 -5.322 1.186 0.316 34 HD3 ARG 5 HD1 ARG 5 -4.581 2.800 0.308 35 HE ARG 5 HE ARG 5 -7.037 2.034 -1.111 36 HH11 ARG 5 HH11 ARG 5 -5.221 4.549 0.116 37 HH12 ARG 5 HH12 ARG 5 -5.631 5.694 -1.116 38 HH21 ARG 5 HH21 ARG 5 -7.204 3.357 -3.139 39 HH22 ARG 5 HH22 ARG 5 -6.758 5.020 -2.957 40 H GLN 6 HN GLN 6 -0.395 1.010 -2.094 41 HA GLN 6 HA GLN 6 -1.213 -1.702 -1.634 42 HB2 GLN 6 HB2 GLN 6 0.273 -0.296 -3.464 43 HB3 GLN 6 HB1 GLN 6 1.534 -1.175 -2.599 44 HG2 GLN 6 HG2 GLN 6 0.728 -2.507 -4.495 45 HG3 GLN 6 HG1 GLN 6 0.301 -3.291 -2.975 46 HE21 GLN 6 HE21 GLN 6 -1.468 -4.356 -4.294 47 HE22 GLN 6 HE22 GLN 6 -2.906 -3.497 -4.569 48 H LEU 7 HN LEU 7 1.889 -0.099 -0.779 49 HA LEU 7 HA LEU 7 2.888 -2.154 0.894 50 HB2 LEU 7 HB2 LEU 7 3.311 0.728 0.396 51 HB3 LEU 7 HB1 LEU 7 3.847 0.182 1.986 52 HG LEU 7 HG LEU 7 4.601 -1.713 -0.088 53 HD11 LEU 7 HD11 LEU 7 6.449 -0.062 -0.921 54 HD12 LEU 7 HD12 LEU 7 5.313 1.193 -0.427 55 HD13 LEU 7 HD13 LEU 7 4.848 0.016 -1.657 56 HD21 LEU 7 HD21 LEU 7 6.829 -0.431 1.138 57 HD22 LEU 7 HD22 LEU 7 6.151 -2.013 1.518 58 HD23 LEU 7 HD23 LEU 7 5.571 -0.579 2.364 59 H GLU 8 HN GLU 8 0.707 0.546 1.643 60 HA GLU 8 HA GLU 8 0.615 0.047 4.492 61 HB2 GLU 8 HB2 GLU 8 -1.285 1.441 2.574 62 HB3 GLU 8 HB1 GLU 8 -1.349 1.581 4.330 63 HG2 GLU 8 HG2 GLU 8 1.331 2.097 3.299 64 HG3 GLU 8 HG1 GLU 8 0.137 3.199 2.612 65 H GLU 9 HN GLU 9 -0.985 -1.284 1.687 66 HA GLU 9 HA GLU 9 -3.212 -2.475 3.132 67 HB2 GLU 9 HB2 GLU 9 -2.370 -2.082 0.473 68 HB3 GLU 9 HB1 GLU 9 -2.395 -3.832 0.688 69 HG2 GLU 9 HG2 GLU 9 -4.719 -3.273 1.884 70 HG3 GLU 9 HG1 GLU 9 -4.648 -1.876 0.809 71 H PHE 10 HN PHE 10 0.090 -3.353 2.340 72 HA PHE 10 HA PHE 10 -0.234 -6.141 3.271 73 HB2 PHE 10 HB2 PHE 10 1.692 -4.469 1.833 74 HB3 PHE 10 HB1 PHE 10 2.477 -5.502 3.026 75 HD1 PHE 10 HD1 PHE 10 0.689 -7.862 3.050 76 HD2 PHE 10 HD2 PHE 10 2.132 -5.504 -0.238 77 HE1 PHE 10 HE1 PHE 10 0.421 -9.808 1.535 78 HE2 PHE 10 HE2 PHE 10 1.864 -7.451 -1.752 79 HZ PHE 10 HZ PHE 10 1.006 -9.603 -0.865 80 H LEU 11 HN LEU 11 0.567 -3.023 4.523 81 HA LEU 11 HA LEU 11 2.031 -4.007 6.877 82 HB2 LEU 11 HB2 LEU 11 1.499 -1.552 5.466 83 HB3 LEU 11 HB1 LEU 11 1.105 -1.335 7.172 84 HG LEU 11 HG LEU 11 3.299 -1.948 7.866 85 HD11 LEU 11 HD11 LEU 11 4.944 -2.580 5.873 86 HD12 LEU 11 HD12 LEU 11 3.447 -3.134 5.121 87 HD13 LEU 11 HD13 LEU 11 3.963 -3.814 6.664 88 HD21 LEU 11 HD21 LEU 11 4.760 -0.502 6.258 89 HD22 LEU 11 HD22 LEU 11 3.435 0.277 7.124 90 HD23 LEU 11 HD23 LEU 11 3.235 -0.176 5.431 91 HN1 NH2 12 HN1 NH2 12 0.711 -2.192 8.789 92 HN2 NH2 12 HN2 NH2 12 -0.782 -2.890 9.192 Start of MODEL 30 1 H1 ACE 1 HA2 ACE 1 -0.516 7.768 -4.387 2 H2 ACE 1 HA3 ACE 1 1.022 7.079 -4.906 3 H3 ACE 1 HA1 ACE 1 0.662 7.234 -3.187 4 H LEU 2 HN LEU 2 0.086 5.350 -6.076 5 HA LEU 2 HA LEU 2 -1.944 3.600 -4.998 6 HB2 LEU 2 HB2 LEU 2 -0.910 4.104 -7.433 7 HB3 LEU 2 HB1 LEU 2 0.037 2.672 -7.030 8 HG LEU 2 HG LEU 2 -2.470 1.894 -6.252 9 HD11 LEU 2 HD11 LEU 2 -2.887 4.201 -7.800 10 HD12 LEU 2 HD12 LEU 2 -4.100 3.004 -7.346 11 HD13 LEU 2 HD13 LEU 2 -3.243 2.853 -8.881 12 HD21 LEU 2 HD21 LEU 2 -0.604 0.928 -7.875 13 HD22 LEU 2 HD22 LEU 2 -1.689 1.540 -9.124 14 HD23 LEU 2 HD23 LEU 2 -2.263 0.340 -7.965 15 H VAL 3 HN VAL 3 1.600 3.457 -5.205 16 HA VAL 3 HA VAL 3 1.855 0.853 -3.957 17 HB VAL 3 HB VAL 3 4.225 1.501 -3.860 18 HG11 VAL 3 HG11 VAL 3 3.066 0.979 -6.079 19 HG12 VAL 3 HG12 VAL 3 4.579 1.878 -6.194 20 HG13 VAL 3 HG13 VAL 3 3.038 2.720 -6.362 21 HG21 VAL 3 HG21 VAL 3 4.872 3.829 -4.484 22 HG22 VAL 3 HG22 VAL 3 3.939 3.774 -2.988 23 HG23 VAL 3 HG23 VAL 3 3.167 4.276 -4.492 24 H GLY 4 HN GLY 4 1.368 4.101 -2.809 25 HA2 GLY 4 HA2 GLY 4 2.331 3.665 -0.107 26 HA3 GLY 4 HA1 GLY 4 1.305 5.004 -0.634 27 H ARG 5 HN ARG 5 -0.889 3.736 -1.653 28 HA ARG 5 HA ARG 5 -2.351 2.968 0.713 29 HB2 ARG 5 HB2 ARG 5 -3.273 3.982 -1.386 30 HB3 ARG 5 HB1 ARG 5 -2.950 2.462 -2.223 31 HG2 ARG 5 HG2 ARG 5 -4.446 2.168 0.303 32 HG3 ARG 5 HG1 ARG 5 -5.308 3.050 -0.960 33 HD2 ARG 5 HD2 ARG 5 -3.971 0.355 -1.401 34 HD3 ARG 5 HD1 ARG 5 -5.703 0.569 -1.070 35 HE ARG 5 HE ARG 5 -4.301 1.724 -3.450 36 HH11 ARG 5 HH21 ARG 5 -6.924 2.958 -2.456 37 HH12 ARG 5 HH22 ARG 5 -8.069 2.160 -3.481 38 HH21 ARG 5 HH11 ARG 5 -5.849 -0.307 -4.484 39 HH22 ARG 5 HH12 ARG 5 -7.461 0.313 -4.628 40 H GLN 6 HN GLN 6 -0.966 1.117 -2.004 41 HA GLN 6 HA GLN 6 -1.810 -1.480 -1.145 42 HB2 GLN 6 HB2 GLN 6 -0.161 -0.236 -3.153 43 HB3 GLN 6 HB1 GLN 6 0.719 -1.599 -2.464 44 HG2 GLN 6 HG2 GLN 6 -2.170 -1.884 -3.275 45 HG3 GLN 6 HG1 GLN 6 -0.874 -2.066 -4.460 46 HE21 GLN 6 HE21 GLN 6 0.884 -3.719 -3.829 47 HE22 GLN 6 HE22 GLN 6 0.393 -5.092 -2.959 48 H LEU 7 HN LEU 7 0.964 0.559 -0.316 49 HA LEU 7 HA LEU 7 2.491 -1.406 1.104 50 HB2 LEU 7 HB2 LEU 7 3.358 0.779 0.383 51 HB3 LEU 7 HB1 LEU 7 2.212 1.601 1.442 52 HG LEU 7 HG LEU 7 3.316 0.885 3.398 53 HD11 LEU 7 HD11 LEU 7 3.607 -1.431 3.124 54 HD12 LEU 7 HD12 LEU 7 5.266 -0.831 3.134 55 HD13 LEU 7 HD13 LEU 7 4.482 -1.236 1.607 56 HD21 LEU 7 HD21 LEU 7 4.636 2.575 2.242 57 HD22 LEU 7 HD22 LEU 7 5.421 1.338 1.263 58 HD23 LEU 7 HD23 LEU 7 5.730 1.416 2.997 59 H GLU 8 HN GLU 8 0.057 0.966 2.226 60 HA GLU 8 HA GLU 8 0.075 0.193 4.982 61 HB2 GLU 8 HB2 GLU 8 -0.963 2.247 4.177 62 HB3 GLU 8 HB1 GLU 8 -2.063 1.331 3.147 63 HG2 GLU 8 HG2 GLU 8 -3.374 1.838 5.042 64 HG3 GLU 8 HG1 GLU 8 -2.835 0.186 5.339 65 H GLU 9 HN GLU 9 -1.412 -1.123 2.100 66 HA GLU 9 HA GLU 9 -3.115 -3.026 3.577 67 HB2 GLU 9 HB2 GLU 9 -3.192 -1.806 1.127 68 HB3 GLU 9 HB1 GLU 9 -2.542 -3.388 0.691 69 HG2 GLU 9 HG2 GLU 9 -5.054 -2.933 2.328 70 HG3 GLU 9 HG1 GLU 9 -5.025 -3.357 0.616 71 H PHE 10 HN PHE 10 0.120 -2.841 2.411 72 HA PHE 10 HA PHE 10 0.493 -5.781 2.280 73 HB2 PHE 10 HB2 PHE 10 1.563 -3.568 0.992 74 HB3 PHE 10 HB1 PHE 10 2.832 -4.000 2.137 75 HD1 PHE 10 HD1 PHE 10 0.365 -5.978 0.109 76 HD2 PHE 10 HD2 PHE 10 4.483 -5.290 1.127 77 HE1 PHE 10 HE1 PHE 10 1.042 -7.872 -1.343 78 HE2 PHE 10 HE2 PHE 10 5.158 -7.183 -0.327 79 HZ PHE 10 HZ PHE 10 3.437 -8.473 -1.561 80 H LEU 11 HN LEU 11 0.785 -3.179 4.524 81 HA LEU 11 HA LEU 11 2.226 -4.981 6.436 82 HB2 LEU 11 HB2 LEU 11 3.800 -3.377 5.498 83 HB3 LEU 11 HB1 LEU 11 2.688 -2.047 5.826 84 HG LEU 11 HG LEU 11 2.848 -3.013 8.308 85 HD11 LEU 11 HD11 LEU 11 5.547 -3.453 8.328 86 HD12 LEU 11 HD12 LEU 11 5.087 -4.237 6.816 87 HD13 LEU 11 HD13 LEU 11 4.340 -4.739 8.332 88 HD21 LEU 11 HD21 LEU 11 5.291 -1.516 7.745 89 HD22 LEU 11 HD22 LEU 11 3.864 -1.018 8.653 90 HD23 LEU 11 HD23 LEU 11 3.899 -0.840 6.898 91 HN1 NH2 12 HN1 NH2 12 1.193 -1.608 6.955 92 HN2 NH2 12 HN2 NH2 12 -0.029 -1.965 8.078 Start of MODEL 31 1 H1 ACE 1 HA2 ACE 1 -1.375 7.780 -3.231 2 H2 ACE 1 HA3 ACE 1 0.105 7.506 -4.151 3 H3 ACE 1 HA1 ACE 1 0.065 7.161 -2.422 4 H LEU 2 HN LEU 2 -0.299 5.801 -5.506 5 HA LEU 2 HA LEU 2 -2.137 3.651 -4.793 6 HB2 LEU 2 HB2 LEU 2 -1.858 4.452 -7.103 7 HB3 LEU 2 HB1 LEU 2 -0.141 4.045 -7.054 8 HG LEU 2 HG LEU 2 -0.848 1.648 -6.562 9 HD11 LEU 2 HD11 LEU 2 -3.200 1.134 -7.389 10 HD12 LEU 2 HD12 LEU 2 -3.518 2.866 -7.299 11 HD13 LEU 2 HD13 LEU 2 -3.111 1.967 -5.838 12 HD21 LEU 2 HD21 LEU 2 -1.269 3.129 -9.124 13 HD22 LEU 2 HD22 LEU 2 -1.785 1.444 -9.055 14 HD23 LEU 2 HD23 LEU 2 -0.102 1.865 -8.741 15 H VAL 3 HN VAL 3 1.361 3.845 -5.421 16 HA VAL 3 HA VAL 3 1.986 1.180 -4.543 17 HB VAL 3 HB VAL 3 3.526 3.782 -4.798 18 HG11 VAL 3 HG11 VAL 3 5.260 1.528 -4.901 19 HG12 VAL 3 HG12 VAL 3 4.296 1.376 -3.431 20 HG13 VAL 3 HG13 VAL 3 5.254 2.829 -3.712 21 HG21 VAL 3 HG21 VAL 3 2.593 2.675 -6.860 22 HG22 VAL 3 HG22 VAL 3 3.560 1.253 -6.474 23 HG23 VAL 3 HG23 VAL 3 4.353 2.781 -6.854 24 H GLY 4 HN GLY 4 1.438 4.222 -2.927 25 HA2 GLY 4 HA2 GLY 4 2.633 3.471 -0.381 26 HA3 GLY 4 HA1 GLY 4 1.545 4.837 -0.650 27 H ARG 5 HN ARG 5 -0.662 3.508 -1.728 28 HA ARG 5 HA ARG 5 -1.966 2.527 0.641 29 HB2 ARG 5 HB2 ARG 5 -2.546 3.204 -2.106 30 HB3 ARG 5 HB1 ARG 5 -3.337 1.683 -1.693 31 HG2 ARG 5 HG2 ARG 5 -3.918 3.063 0.539 32 HG3 ARG 5 HG1 ARG 5 -3.787 4.415 -0.588 33 HD2 ARG 5 HD2 ARG 5 -5.260 2.478 -1.988 34 HD3 ARG 5 HD1 ARG 5 -5.921 2.457 -0.340 35 HE ARG 5 HE ARG 5 -6.542 4.756 -0.593 36 HH11 ARG 5 HH21 ARG 5 -3.946 4.314 -2.677 37 HH12 ARG 5 HH22 ARG 5 -4.560 5.328 -3.939 38 HH21 ARG 5 HH11 ARG 5 -7.663 5.754 -2.455 39 HH22 ARG 5 HH12 ARG 5 -6.661 6.142 -3.815 40 H GLN 6 HN GLN 6 -0.477 0.928 -2.180 41 HA GLN 6 HA GLN 6 -1.276 -1.752 -1.604 42 HB2 GLN 6 HB2 GLN 6 -0.273 -1.290 -3.707 43 HB3 GLN 6 HB1 GLN 6 1.085 -0.442 -2.965 44 HG2 GLN 6 HG2 GLN 6 2.239 -2.368 -2.579 45 HG3 GLN 6 HG1 GLN 6 0.786 -3.253 -2.112 46 HE21 GLN 6 HE21 GLN 6 -0.800 -3.034 -4.411 47 HE22 GLN 6 HE22 GLN 6 -0.021 -3.781 -5.719 48 H LEU 7 HN LEU 7 1.760 -0.032 -0.748 49 HA LEU 7 HA LEU 7 2.826 -2.063 0.952 50 HB2 LEU 7 HB2 LEU 7 4.229 -0.282 0.226 51 HB3 LEU 7 HB1 LEU 7 3.074 0.943 0.754 52 HG LEU 7 HG LEU 7 4.177 -0.918 2.815 53 HD11 LEU 7 HD11 LEU 7 6.229 -0.332 1.761 54 HD12 LEU 7 HD12 LEU 7 6.064 0.797 3.108 55 HD13 LEU 7 HD13 LEU 7 5.690 1.321 1.466 56 HD21 LEU 7 HD21 LEU 7 3.050 1.847 2.623 57 HD22 LEU 7 HD22 LEU 7 4.183 1.506 3.931 58 HD23 LEU 7 HD23 LEU 7 2.694 0.572 3.789 59 H GLU 8 HN GLU 8 0.637 0.654 1.589 60 HA GLU 8 HA GLU 8 0.478 0.294 4.441 61 HB2 GLU 8 HB2 GLU 8 -0.814 1.817 2.266 62 HB3 GLU 8 HB1 GLU 8 -1.868 1.495 3.644 63 HG2 GLU 8 HG2 GLU 8 0.696 2.259 4.649 64 HG3 GLU 8 HG1 GLU 8 0.208 3.442 3.435 65 H GLU 9 HN GLU 9 -1.039 -1.240 1.696 66 HA GLU 9 HA GLU 9 -3.203 -2.459 3.256 67 HB2 GLU 9 HB2 GLU 9 -2.323 -2.212 0.484 68 HB3 GLU 9 HB1 GLU 9 -2.824 -3.863 0.855 69 HG2 GLU 9 HG2 GLU 9 -4.761 -2.565 0.101 70 HG3 GLU 9 HG1 GLU 9 -4.947 -2.983 1.805 71 H PHE 10 HN PHE 10 0.095 -3.169 2.382 72 HA PHE 10 HA PHE 10 -0.086 -6.024 3.106 73 HB2 PHE 10 HB2 PHE 10 1.415 -4.851 1.335 74 HB3 PHE 10 HB1 PHE 10 2.405 -4.355 2.707 75 HD1 PHE 10 HD1 PHE 10 0.702 -7.452 1.422 76 HD2 PHE 10 HD2 PHE 10 4.169 -5.752 3.309 77 HE1 PHE 10 HE1 PHE 10 1.785 -9.685 1.446 78 HE2 PHE 10 HE2 PHE 10 5.250 -7.986 3.332 79 HZ PHE 10 HZ PHE 10 4.058 -9.951 2.398 80 H LEU 11 HN LEU 11 0.543 -2.968 4.613 81 HA LEU 11 HA LEU 11 0.854 -4.276 7.239 82 HB2 LEU 11 HB2 LEU 11 3.094 -3.753 5.699 83 HB3 LEU 11 HB1 LEU 11 3.004 -2.334 6.741 84 HG LEU 11 HG LEU 11 4.324 -4.087 7.836 85 HD11 LEU 11 HD11 LEU 11 1.575 -3.541 8.974 86 HD12 LEU 11 HD12 LEU 11 3.092 -2.731 9.367 87 HD13 LEU 11 HD13 LEU 11 2.818 -4.394 9.887 88 HD21 LEU 11 HD21 LEU 11 3.068 -5.946 6.582 89 HD22 LEU 11 HD22 LEU 11 1.823 -5.791 7.821 90 HD23 LEU 11 HD23 LEU 11 3.460 -6.269 8.271 91 HN1 NH2 12 HN1 NH2 12 2.111 -1.603 8.185 92 HN2 NH2 12 HN2 NH2 12 0.810 -0.518 8.202 Start of MODEL 32 1 H1 ACE 1 HA2 ACE 1 1.304 7.041 -3.922 2 H2 ACE 1 HA3 ACE 1 -0.150 7.790 -3.259 3 H3 ACE 1 HA1 ACE 1 0.034 7.615 -5.002 4 H LEU 2 HN LEU 2 -0.490 5.625 -5.959 5 HA LEU 2 HA LEU 2 -2.280 3.889 -4.526 6 HB2 LEU 2 HB2 LEU 2 -2.194 4.355 -7.011 7 HB3 LEU 2 HB1 LEU 2 -0.727 3.379 -7.086 8 HG LEU 2 HG LEU 2 -2.933 2.183 -7.634 9 HD11 LEU 2 HD11 LEU 2 -1.804 0.290 -7.126 10 HD12 LEU 2 HD12 LEU 2 -1.839 0.645 -5.398 11 HD13 LEU 2 HD13 LEU 2 -0.580 1.343 -6.418 12 HD21 LEU 2 HD21 LEU 2 -3.890 3.346 -5.409 13 HD22 LEU 2 HD22 LEU 2 -3.291 1.853 -4.687 14 HD23 LEU 2 HD23 LEU 2 -4.492 1.787 -5.975 15 H VAL 3 HN VAL 3 1.151 3.748 -5.349 16 HA VAL 3 HA VAL 3 1.617 1.048 -4.438 17 HB VAL 3 HB VAL 3 3.920 1.680 -4.682 18 HG11 VAL 3 HG11 VAL 3 2.850 3.699 -6.571 19 HG12 VAL 3 HG12 VAL 3 2.117 2.097 -6.674 20 HG13 VAL 3 HG13 VAL 3 3.858 2.286 -6.885 21 HG21 VAL 3 HG21 VAL 3 4.564 4.112 -4.792 22 HG22 VAL 3 HG22 VAL 3 3.966 3.611 -3.210 23 HG23 VAL 3 HG23 VAL 3 2.921 4.519 -4.302 24 H GLY 4 HN GLY 4 1.397 4.192 -2.889 25 HA2 GLY 4 HA2 GLY 4 2.540 3.416 -0.350 26 HA3 GLY 4 HA1 GLY 4 1.484 4.810 -0.617 27 H ARG 5 HN ARG 5 -0.764 3.630 -1.653 28 HA ARG 5 HA ARG 5 -2.190 2.692 0.628 29 HB2 ARG 5 HB2 ARG 5 -2.550 2.515 -2.370 30 HB3 ARG 5 HB1 ARG 5 -3.752 1.836 -1.271 31 HG2 ARG 5 HG2 ARG 5 -4.450 3.894 -0.544 32 HG3 ARG 5 HG1 ARG 5 -2.840 4.601 -0.678 33 HD2 ARG 5 HD2 ARG 5 -3.060 4.882 -3.056 34 HD3 ARG 5 HD1 ARG 5 -4.532 3.888 -3.096 35 HE ARG 5 HE ARG 5 -5.274 5.803 -1.330 36 HH11 ARG 5 HH11 ARG 5 -6.291 6.014 -4.112 37 HH12 ARG 5 HH12 ARG 5 -5.718 7.571 -4.608 38 HH21 ARG 5 HH21 ARG 5 -3.384 7.819 -2.057 39 HH22 ARG 5 HH22 ARG 5 -4.071 8.592 -3.446 40 H GLN 6 HN GLN 6 -0.659 0.933 -2.067 41 HA GLN 6 HA GLN 6 -1.312 -1.727 -1.283 42 HB2 GLN 6 HB2 GLN 6 -0.388 -1.298 -3.443 43 HB3 GLN 6 HB1 GLN 6 0.967 -0.397 -2.766 44 HG2 GLN 6 HG2 GLN 6 1.113 -2.950 -1.585 45 HG3 GLN 6 HG1 GLN 6 0.752 -3.237 -3.287 46 HE21 GLN 6 HE21 GLN 6 2.960 -3.997 -3.702 47 HE22 GLN 6 HE22 GLN 6 4.262 -2.910 -3.763 48 H LEU 7 HN LEU 7 1.299 0.476 -0.324 49 HA LEU 7 HA LEU 7 2.847 -1.329 1.258 50 HB2 LEU 7 HB2 LEU 7 2.788 1.390 0.553 51 HB3 LEU 7 HB1 LEU 7 2.646 1.387 2.308 52 HG LEU 7 HG LEU 7 4.975 1.409 1.935 53 HD11 LEU 7 HD11 LEU 7 5.553 -0.401 3.182 54 HD12 LEU 7 HD12 LEU 7 4.869 -1.539 2.020 55 HD13 LEU 7 HD13 LEU 7 3.822 -0.736 3.192 56 HD21 LEU 7 HD21 LEU 7 5.355 -0.893 0.225 57 HD22 LEU 7 HD22 LEU 7 5.870 0.774 -0.033 58 HD23 LEU 7 HD23 LEU 7 4.264 0.259 -0.549 59 H GLU 8 HN GLU 8 0.270 0.961 2.223 60 HA GLU 8 HA GLU 8 0.097 0.081 4.958 61 HB2 GLU 8 HB2 GLU 8 -1.727 1.543 3.030 62 HB3 GLU 8 HB1 GLU 8 -2.169 1.276 4.716 63 HG2 GLU 8 HG2 GLU 8 0.465 2.535 3.944 64 HG3 GLU 8 HG1 GLU 8 -0.995 3.498 4.167 65 H GLU 9 HN GLU 9 -1.057 -1.180 1.955 66 HA GLU 9 HA GLU 9 -3.175 -2.846 3.143 67 HB2 GLU 9 HB2 GLU 9 -2.813 -1.742 0.725 68 HB3 GLU 9 HB1 GLU 9 -2.016 -3.282 0.421 69 HG2 GLU 9 HG2 GLU 9 -4.022 -4.255 0.145 70 HG3 GLU 9 HG1 GLU 9 -4.426 -3.857 1.816 71 H PHE 10 HN PHE 10 0.205 -3.019 2.428 72 HA PHE 10 HA PHE 10 0.284 -5.978 2.655 73 HB2 PHE 10 HB2 PHE 10 1.552 -4.559 0.952 74 HB3 PHE 10 HB1 PHE 10 2.532 -3.977 2.298 75 HD1 PHE 10 HD2 PHE 10 1.549 -6.984 0.359 76 HD2 PHE 10 HD1 PHE 10 4.193 -5.368 3.335 77 HE1 PHE 10 HE2 PHE 10 2.943 -9.030 0.230 78 HE2 PHE 10 HE1 PHE 10 5.589 -7.412 3.207 79 HZ PHE 10 HZ PHE 10 4.965 -9.245 1.654 80 H LEU 11 HN LEU 11 0.582 -3.158 4.584 81 HA LEU 11 HA LEU 11 2.062 -4.675 6.707 82 HB2 LEU 11 HB2 LEU 11 2.854 -2.430 5.608 83 HB3 LEU 11 HB1 LEU 11 1.623 -1.698 6.638 84 HG LEU 11 HG LEU 11 2.677 -2.931 8.591 85 HD11 LEU 11 HD11 LEU 11 5.281 -3.250 7.739 86 HD12 LEU 11 HD12 LEU 11 4.357 -3.854 6.364 87 HD13 LEU 11 HD13 LEU 11 4.123 -4.561 7.962 88 HD21 LEU 11 HD21 LEU 11 4.068 -0.781 7.008 89 HD22 LEU 11 HD22 LEU 11 4.783 -1.376 8.508 90 HD23 LEU 11 HD23 LEU 11 3.180 -0.641 8.525 91 HN1 NH2 12 HN1 NH2 12 -0.107 -5.685 7.332 92 HN2 NH2 12 HN2 NH2 12 -1.199 -4.769 8.255 Start of MODEL 33 1 H1 ACE 1 HA2 ACE 1 -0.559 7.603 -3.240 2 H2 ACE 1 HA3 ACE 1 -0.252 7.527 -4.975 3 H3 ACE 1 HA1 ACE 1 1.023 7.096 -3.835 4 H LEU 2 HN LEU 2 -0.222 5.463 -6.002 5 HA LEU 2 HA LEU 2 -1.956 3.469 -4.875 6 HB2 LEU 2 HB2 LEU 2 -0.851 4.147 -7.340 7 HB3 LEU 2 HB1 LEU 2 -0.115 2.586 -6.979 8 HG LEU 2 HG LEU 2 -2.893 2.478 -6.271 9 HD11 LEU 2 HD11 LEU 2 -3.751 2.721 -8.666 10 HD12 LEU 2 HD12 LEU 2 -2.249 3.575 -9.017 11 HD13 LEU 2 HD13 LEU 2 -3.377 4.227 -7.829 12 HD21 LEU 2 HD21 LEU 2 -0.906 1.064 -7.938 13 HD22 LEU 2 HD22 LEU 2 -2.572 0.891 -8.487 14 HD23 LEU 2 HD23 LEU 2 -2.128 0.410 -6.849 15 H VAL 3 HN VAL 3 1.533 3.900 -4.960 16 HA VAL 3 HA VAL 3 2.186 1.230 -3.997 17 HB VAL 3 HB VAL 3 3.758 3.824 -3.839 18 HG11 VAL 3 HG11 VAL 3 4.720 0.966 -4.135 19 HG12 VAL 3 HG12 VAL 3 4.602 1.796 -2.583 20 HG13 VAL 3 HG13 VAL 3 5.701 2.398 -3.825 21 HG21 VAL 3 HG21 VAL 3 4.552 2.239 -6.055 22 HG22 VAL 3 HG22 VAL 3 3.776 3.822 -6.093 23 HG23 VAL 3 HG23 VAL 3 2.794 2.358 -6.126 24 H GLY 4 HN GLY 4 1.262 4.279 -2.558 25 HA2 GLY 4 HA2 GLY 4 2.165 3.619 0.132 26 HA3 GLY 4 HA1 GLY 4 1.078 4.945 -0.298 27 H ARG 5 HN ARG 5 -0.937 3.525 -1.625 28 HA ARG 5 HA ARG 5 -2.488 2.508 0.596 29 HB2 ARG 5 HB2 ARG 5 -3.497 3.588 -1.339 30 HB3 ARG 5 HB1 ARG 5 -2.799 2.383 -2.422 31 HG2 ARG 5 HG2 ARG 5 -4.095 0.691 -0.851 32 HG3 ARG 5 HG1 ARG 5 -5.086 2.108 -0.505 33 HD2 ARG 5 HD2 ARG 5 -6.129 1.933 -2.508 34 HD3 ARG 5 HD1 ARG 5 -4.575 1.870 -3.362 35 HE ARG 5 HE ARG 5 -4.758 -0.616 -2.157 36 HH11 ARG 5 HH11 ARG 5 -4.805 -0.503 -5.080 37 HH12 ARG 5 HH12 ARG 5 -6.388 -1.080 -5.481 38 HH21 ARG 5 HH21 ARG 5 -7.658 -0.599 -2.291 39 HH22 ARG 5 HH22 ARG 5 -8.002 -1.137 -3.902 40 H GLN 6 HN GLN 6 -0.655 0.994 -2.043 41 HA GLN 6 HA GLN 6 -1.472 -1.717 -1.548 42 HB2 GLN 6 HB2 GLN 6 -0.227 -0.514 -3.530 43 HB3 GLN 6 HB1 GLN 6 1.226 -0.915 -2.613 44 HG2 GLN 6 HG2 GLN 6 1.028 -2.833 -3.894 45 HG3 GLN 6 HG1 GLN 6 0.070 -3.305 -2.489 46 HE21 GLN 6 HE21 GLN 6 -1.796 -4.342 -3.197 47 HE22 GLN 6 HE22 GLN 6 -2.743 -3.852 -4.517 48 H LEU 7 HN LEU 7 1.460 0.098 -0.551 49 HA LEU 7 HA LEU 7 2.547 -2.038 1.046 50 HB2 LEU 7 HB2 LEU 7 3.050 0.768 0.393 51 HB3 LEU 7 HB1 LEU 7 3.484 0.384 2.060 52 HG LEU 7 HG LEU 7 4.316 -1.713 0.214 53 HD11 LEU 7 HD11 LEU 7 6.169 0.476 -0.188 54 HD12 LEU 7 HD12 LEU 7 4.570 0.905 -0.799 55 HD13 LEU 7 HD13 LEU 7 5.382 -0.545 -1.390 56 HD21 LEU 7 HD21 LEU 7 5.013 -1.045 2.668 57 HD22 LEU 7 HD22 LEU 7 6.140 0.033 1.842 58 HD23 LEU 7 HD23 LEU 7 6.219 -1.708 1.565 59 H GLU 8 HN GLU 8 0.581 0.834 1.871 60 HA GLU 8 HA GLU 8 0.478 0.411 4.693 61 HB2 GLU 8 HB2 GLU 8 -0.204 2.490 3.588 62 HB3 GLU 8 HB1 GLU 8 -1.483 1.640 2.723 63 HG2 GLU 8 HG2 GLU 8 -1.476 1.403 5.692 64 HG3 GLU 8 HG1 GLU 8 -1.951 2.959 5.014 65 H GLU 9 HN GLU 9 -1.210 -1.019 1.990 66 HA GLU 9 HA GLU 9 -3.173 -2.418 3.707 67 HB2 GLU 9 HB2 GLU 9 -2.544 -2.201 0.760 68 HB3 GLU 9 HB1 GLU 9 -3.680 -3.415 1.349 69 HG2 GLU 9 HG2 GLU 9 -4.287 -0.899 2.592 70 HG3 GLU 9 HG1 GLU 9 -4.188 -0.665 0.847 71 H PHE 10 HN PHE 10 -0.014 -2.882 2.434 72 HA PHE 10 HA PHE 10 -0.135 -5.846 2.687 73 HB2 PHE 10 HB2 PHE 10 0.907 -4.594 0.736 74 HB3 PHE 10 HB1 PHE 10 2.142 -4.021 1.857 75 HD1 PHE 10 HD2 PHE 10 0.515 -7.188 0.680 76 HD2 PHE 10 HD1 PHE 10 4.058 -5.313 2.226 77 HE1 PHE 10 HE2 PHE 10 1.765 -9.310 0.388 78 HE2 PHE 10 HE1 PHE 10 5.308 -7.436 1.933 79 HZ PHE 10 HZ PHE 10 4.161 -9.434 1.016 80 H LEU 11 HN LEU 11 0.630 -3.088 4.532 81 HA LEU 11 HA LEU 11 2.721 -4.393 6.167 82 HB2 LEU 11 HB2 LEU 11 1.336 -1.708 6.068 83 HB3 LEU 11 HB1 LEU 11 2.419 -2.130 7.395 84 HG LEU 11 HG LEU 11 3.147 -2.153 4.451 85 HD11 LEU 11 HD11 LEU 11 4.367 -0.169 4.857 86 HD12 LEU 11 HD12 LEU 11 4.280 -0.373 6.606 87 HD13 LEU 11 HD13 LEU 11 2.840 0.092 5.701 88 HD21 LEU 11 HD21 LEU 11 4.428 -3.850 5.537 89 HD22 LEU 11 HD22 LEU 11 4.662 -2.855 6.974 90 HD23 LEU 11 HD23 LEU 11 5.484 -2.438 5.470 91 HN1 NH2 12 HN1 NH2 12 2.011 -5.819 7.789 92 HN2 NH2 12 HN2 NH2 12 0.594 -5.631 8.702 Start of MODEL 34 1 H1 ACE 1 HA2 ACE 1 -0.695 7.617 -3.616 2 H2 ACE 1 HA3 ACE 1 -0.627 7.338 -5.356 3 H3 ACE 1 HA1 ACE 1 0.798 7.046 -4.361 4 H LEU 2 HN LEU 2 -0.537 5.117 -6.109 5 HA LEU 2 HA LEU 2 -2.117 3.293 -4.500 6 HB2 LEU 2 HB2 LEU 2 -0.989 3.519 -7.203 7 HB3 LEU 2 HB1 LEU 2 -1.033 1.859 -6.607 8 HG LEU 2 HG LEU 2 -3.134 2.553 -7.801 9 HD11 LEU 2 HD11 LEU 2 -2.853 0.956 -5.650 10 HD12 LEU 2 HD12 LEU 2 -4.417 1.252 -6.409 11 HD13 LEU 2 HD13 LEU 2 -3.952 2.154 -4.966 12 HD21 LEU 2 HD21 LEU 2 -3.234 4.483 -5.468 13 HD22 LEU 2 HD22 LEU 2 -4.665 4.045 -6.401 14 HD23 LEU 2 HD23 LEU 2 -3.316 4.864 -7.188 15 H VAL 3 HN VAL 3 1.324 3.656 -5.216 16 HA VAL 3 HA VAL 3 2.131 1.086 -4.141 17 HB VAL 3 HB VAL 3 4.383 2.302 -4.088 18 HG11 VAL 3 HG11 VAL 3 4.633 2.050 -6.385 19 HG12 VAL 3 HG12 VAL 3 3.063 2.773 -6.740 20 HG13 VAL 3 HG13 VAL 3 3.156 1.127 -6.113 21 HG21 VAL 3 HG21 VAL 3 4.421 4.553 -4.204 22 HG22 VAL 3 HG22 VAL 3 2.658 4.554 -4.154 23 HG23 VAL 3 HG23 VAL 3 3.495 4.518 -5.706 24 H GLY 4 HN GLY 4 1.431 4.244 -2.785 25 HA2 GLY 4 HA2 GLY 4 2.640 3.659 -0.184 26 HA3 GLY 4 HA1 GLY 4 1.625 5.055 -0.567 27 H ARG 5 HN ARG 5 -0.696 3.989 -1.437 28 HA ARG 5 HA ARG 5 -2.034 3.119 0.935 29 HB2 ARG 5 HB2 ARG 5 -3.193 4.196 -0.908 30 HB3 ARG 5 HB1 ARG 5 -2.680 2.934 -2.027 31 HG2 ARG 5 HG2 ARG 5 -4.325 1.518 -1.369 32 HG3 ARG 5 HG1 ARG 5 -4.108 1.915 0.335 33 HD2 ARG 5 HD2 ARG 5 -6.349 2.632 -0.616 34 HD3 ARG 5 HD1 ARG 5 -5.404 3.968 0.072 35 HE ARG 5 HE ARG 5 -4.567 3.844 -2.573 36 HH11 ARG 5 HH11 ARG 5 -6.016 6.224 -1.572 37 HH12 ARG 5 HH12 ARG 5 -7.456 6.229 -2.534 38 HH21 ARG 5 HH21 ARG 5 -7.101 2.929 -3.552 39 HH22 ARG 5 HH22 ARG 5 -8.069 4.361 -3.660 40 H GLN 6 HN GLN 6 -0.675 1.375 -1.837 41 HA GLN 6 HA GLN 6 -1.579 -1.249 -1.167 42 HB2 GLN 6 HB2 GLN 6 0.640 0.008 -2.748 43 HB3 GLN 6 HB1 GLN 6 0.701 -1.732 -2.462 44 HG2 GLN 6 HG2 GLN 6 -1.568 -0.194 -3.760 45 HG3 GLN 6 HG1 GLN 6 -0.474 -1.327 -4.555 46 HE21 GLN 6 HE21 GLN 6 -0.412 -3.388 -2.578 47 HE22 GLN 6 HE22 GLN 6 -1.960 -4.079 -2.470 48 H LEU 7 HN LEU 7 1.562 0.362 -0.473 49 HA LEU 7 HA LEU 7 2.761 -1.623 1.097 50 HB2 LEU 7 HB2 LEU 7 3.665 0.635 0.390 51 HB3 LEU 7 HB1 LEU 7 2.701 1.359 1.680 52 HG LEU 7 HG LEU 7 4.411 -0.935 2.470 53 HD11 LEU 7 HD11 LEU 7 6.189 -0.037 1.323 54 HD12 LEU 7 HD12 LEU 7 6.247 1.018 2.735 55 HD13 LEU 7 HD13 LEU 7 5.466 1.570 1.254 56 HD21 LEU 7 HD21 LEU 7 4.847 1.210 4.156 57 HD22 LEU 7 HD22 LEU 7 3.612 -0.026 4.392 58 HD23 LEU 7 HD23 LEU 7 3.198 1.494 3.599 59 H GLU 8 HN GLU 8 0.398 0.854 2.098 60 HA GLU 8 HA GLU 8 0.236 0.075 4.857 61 HB2 GLU 8 HB2 GLU 8 -0.557 2.222 3.880 62 HB3 GLU 8 HB1 GLU 8 -1.807 1.344 2.998 63 HG2 GLU 8 HG2 GLU 8 -2.877 0.657 5.045 64 HG3 GLU 8 HG1 GLU 8 -1.538 1.272 6.014 65 H GLU 9 HN GLU 9 -1.161 -1.135 1.892 66 HA GLU 9 HA GLU 9 -3.170 -2.825 3.211 67 HB2 GLU 9 HB2 GLU 9 -2.313 -2.017 0.525 68 HB3 GLU 9 HB1 GLU 9 -2.745 -3.726 0.607 69 HG2 GLU 9 HG2 GLU 9 -4.489 -1.471 1.638 70 HG3 GLU 9 HG1 GLU 9 -4.695 -2.253 0.071 71 H PHE 10 HN PHE 10 0.163 -3.010 2.286 72 HA PHE 10 HA PHE 10 0.300 -5.953 2.382 73 HB2 PHE 10 HB2 PHE 10 1.638 -4.466 0.850 74 HB3 PHE 10 HB1 PHE 10 2.466 -3.825 2.269 75 HD1 PHE 10 HD1 PHE 10 1.707 -7.025 0.484 76 HD2 PHE 10 HD2 PHE 10 4.339 -4.937 3.162 77 HE1 PHE 10 HE1 PHE 10 3.279 -8.942 0.436 78 HE2 PHE 10 HE2 PHE 10 5.910 -6.855 3.114 79 HZ PHE 10 HZ PHE 10 5.380 -8.859 1.751 80 H LEU 11 HN LEU 11 0.618 -3.244 4.521 81 HA LEU 11 HA LEU 11 2.407 -4.004 6.498 82 HB2 LEU 11 HB2 LEU 11 -0.006 -2.416 6.228 83 HB3 LEU 11 HB1 LEU 11 0.078 -3.144 7.832 84 HG LEU 11 HG LEU 11 1.220 -0.894 7.638 85 HD11 LEU 11 HD11 LEU 11 3.537 -2.204 8.432 86 HD12 LEU 11 HD12 LEU 11 2.274 -3.401 8.720 87 HD13 LEU 11 HD13 LEU 11 2.170 -1.810 9.475 88 HD21 LEU 11 HD21 LEU 11 2.781 -0.532 6.042 89 HD22 LEU 11 HD22 LEU 11 2.289 -2.067 5.326 90 HD23 LEU 11 HD23 LEU 11 3.639 -2.015 6.460 91 HN1 NH2 12 HN1 NH2 12 -1.091 -4.929 6.667 92 HN2 NH2 12 HN2 NH2 12 -0.822 -6.392 7.483 Start of MODEL 35 1 H1 ACE 1 HA2 ACE 1 0.641 7.226 -5.181 2 H2 ACE 1 HA3 ACE 1 0.750 7.355 -3.426 3 H3 ACE 1 HA1 ACE 1 -0.735 7.824 -4.253 4 H LEU 2 HN LEU 2 -0.347 5.397 -6.080 5 HA LEU 2 HA LEU 2 -2.010 3.566 -4.596 6 HB2 LEU 2 HB2 LEU 2 -0.669 3.768 -7.238 7 HB3 LEU 2 HB1 LEU 2 -1.034 2.130 -6.696 8 HG LEU 2 HG LEU 2 -2.903 3.111 -8.008 9 HD11 LEU 2 HD11 LEU 2 -3.020 1.897 -5.428 10 HD12 LEU 2 HD12 LEU 2 -4.211 1.804 -6.726 11 HD13 LEU 2 HD13 LEU 2 -4.319 3.086 -5.519 12 HD21 LEU 2 HD21 LEU 2 -2.480 5.473 -7.297 13 HD22 LEU 2 HD22 LEU 2 -3.093 5.066 -5.694 14 HD23 LEU 2 HD23 LEU 2 -4.164 4.992 -7.094 15 H VAL 3 HN VAL 3 1.452 3.848 -5.146 16 HA VAL 3 HA VAL 3 2.212 1.218 -4.244 17 HB VAL 3 HB VAL 3 3.676 3.880 -4.103 18 HG11 VAL 3 HG11 VAL 3 5.515 2.715 -3.500 19 HG12 VAL 3 HG12 VAL 3 5.205 1.462 -4.702 20 HG13 VAL 3 HG13 VAL 3 4.420 1.385 -3.125 21 HG21 VAL 3 HG21 VAL 3 4.298 3.597 -6.340 22 HG22 VAL 3 HG22 VAL 3 2.631 3.021 -6.361 23 HG23 VAL 3 HG23 VAL 3 3.964 1.866 -6.317 24 H GLY 4 HN GLY 4 1.456 4.256 -2.649 25 HA2 GLY 4 HA2 GLY 4 2.385 3.407 -0.018 26 HA3 GLY 4 HA1 GLY 4 1.420 4.846 -0.360 27 H ARG 5 HN ARG 5 -0.776 3.737 -1.636 28 HA ARG 5 HA ARG 5 -2.428 2.877 0.509 29 HB2 ARG 5 HB2 ARG 5 -2.598 2.506 -2.501 30 HB3 ARG 5 HB1 ARG 5 -3.943 2.205 -1.399 31 HG2 ARG 5 HG2 ARG 5 -4.128 4.473 -0.806 32 HG3 ARG 5 HG1 ARG 5 -2.498 4.847 -1.364 33 HD2 ARG 5 HD2 ARG 5 -3.132 4.800 -3.643 34 HD3 ARG 5 HD1 ARG 5 -4.622 3.899 -3.296 35 HE ARG 5 HE ARG 5 -5.561 5.925 -2.306 36 HH11 ARG 5 HH11 ARG 5 -3.961 6.578 -4.992 37 HH12 ARG 5 HH12 ARG 5 -3.373 8.150 -4.566 38 HH21 ARG 5 HH21 ARG 5 -4.153 7.824 -1.204 39 HH22 ARG 5 HH22 ARG 5 -3.483 8.856 -2.422 40 H GLN 6 HN GLN 6 -0.841 0.977 -2.077 41 HA GLN 6 HA GLN 6 -1.709 -1.601 -1.181 42 HB2 GLN 6 HB2 GLN 6 0.723 -0.619 -2.712 43 HB3 GLN 6 HB1 GLN 6 0.309 -2.325 -2.541 44 HG2 GLN 6 HG2 GLN 6 -1.277 -0.159 -3.934 45 HG3 GLN 6 HG1 GLN 6 -0.635 -1.649 -4.624 46 HE21 GLN 6 HE21 GLN 6 -3.329 -0.264 -2.886 47 HE22 GLN 6 HE22 GLN 6 -4.237 -1.691 -2.754 48 H LEU 7 HN LEU 7 1.285 0.258 -0.518 49 HA LEU 7 HA LEU 7 2.601 -1.612 1.136 50 HB2 LEU 7 HB2 LEU 7 2.945 0.989 0.286 51 HB3 LEU 7 HB1 LEU 7 2.698 1.199 2.019 52 HG LEU 7 HG LEU 7 4.496 -1.028 1.310 53 HD11 LEU 7 HD11 LEU 7 6.086 1.351 1.206 54 HD12 LEU 7 HD12 LEU 7 4.827 1.475 -0.022 55 HD13 LEU 7 HD13 LEU 7 5.923 0.094 -0.020 56 HD21 LEU 7 HD21 LEU 7 4.586 -0.585 3.565 57 HD22 LEU 7 HD22 LEU 7 4.192 1.121 3.349 58 HD23 LEU 7 HD23 LEU 7 5.833 0.550 3.047 59 H GLU 8 HN GLU 8 0.200 0.871 2.035 60 HA GLU 8 HA GLU 8 0.130 0.273 4.836 61 HB2 GLU 8 HB2 GLU 8 -0.792 2.327 4.029 62 HB3 GLU 8 HB1 GLU 8 -1.780 1.493 2.829 63 HG2 GLU 8 HG2 GLU 8 -3.422 1.016 4.327 64 HG3 GLU 8 HG1 GLU 8 -2.271 0.649 5.614 65 H GLU 9 HN GLU 9 -1.348 -1.161 2.003 66 HA GLU 9 HA GLU 9 -3.171 -2.854 3.604 67 HB2 GLU 9 HB2 GLU 9 -3.391 -1.753 1.183 68 HB3 GLU 9 HB1 GLU 9 -2.601 -3.251 0.688 69 HG2 GLU 9 HG2 GLU 9 -4.598 -4.282 0.803 70 HG3 GLU 9 HG1 GLU 9 -4.596 -4.000 2.544 71 H PHE 10 HN PHE 10 0.066 -2.923 2.572 72 HA PHE 10 HA PHE 10 0.212 -5.901 2.553 73 HB2 PHE 10 HB2 PHE 10 1.243 -4.351 0.791 74 HB3 PHE 10 HB1 PHE 10 2.377 -3.843 2.039 75 HD1 PHE 10 HD1 PHE 10 1.569 -7.153 2.800 76 HD2 PHE 10 HD2 PHE 10 3.823 -4.844 -0.038 77 HE1 PHE 10 HE1 PHE 10 2.979 -9.131 2.310 78 HE2 PHE 10 HE2 PHE 10 5.234 -6.824 -0.526 79 HZ PHE 10 HZ PHE 10 4.812 -8.967 0.648 80 H LEU 11 HN LEU 11 0.736 -3.179 4.591 81 HA LEU 11 HA LEU 11 2.754 -4.533 6.286 82 HB2 LEU 11 HB2 LEU 11 2.219 -1.937 5.587 83 HB3 LEU 11 HB1 LEU 11 1.451 -2.030 7.171 84 HG LEU 11 HG LEU 11 3.636 -3.102 7.992 85 HD11 LEU 11 HD11 LEU 11 4.660 -3.674 5.891 86 HD12 LEU 11 HD12 LEU 11 5.628 -2.379 6.593 87 HD13 LEU 11 HD13 LEU 11 4.490 -2.024 5.293 88 HD21 LEU 11 HD21 LEU 11 2.973 -0.316 7.402 89 HD22 LEU 11 HD22 LEU 11 4.714 -0.577 7.498 90 HD23 LEU 11 HD23 LEU 11 3.681 -1.010 8.860 91 HN1 NH2 12 HN1 NH2 12 1.329 -6.356 7.037 92 HN2 NH2 12 HN2 NH2 12 0.130 -6.070 8.205 Start of MODEL 36 1 H1 ACE 1 HA2 ACE 1 -0.565 7.756 -4.768 2 H2 ACE 1 HA3 ACE 1 1.014 7.188 -4.222 3 H3 ACE 1 HA1 ACE 1 -0.222 7.627 -3.042 4 H LEU 2 HN LEU 2 -0.300 5.575 -5.980 5 HA LEU 2 HA LEU 2 -2.056 3.632 -4.768 6 HB2 LEU 2 HB2 LEU 2 -0.797 4.221 -7.295 7 HB3 LEU 2 HB1 LEU 2 -0.591 2.507 -6.931 8 HG LEU 2 HG LEU 2 -3.262 3.885 -6.642 9 HD11 LEU 2 HD11 LEU 2 -3.838 3.144 -8.872 10 HD12 LEU 2 HD12 LEU 2 -2.277 2.346 -9.060 11 HD13 LEU 2 HD13 LEU 2 -2.365 4.106 -8.987 12 HD21 LEU 2 HD21 LEU 2 -2.181 1.208 -6.251 13 HD22 LEU 2 HD22 LEU 2 -3.526 1.199 -7.393 14 HD23 LEU 2 HD23 LEU 2 -3.750 1.857 -5.771 15 H VAL 3 HN VAL 3 1.447 3.890 -5.184 16 HA VAL 3 HA VAL 3 2.076 1.224 -4.248 17 HB VAL 3 HB VAL 3 4.359 2.292 -3.999 18 HG11 VAL 3 HG11 VAL 3 2.740 1.972 -6.355 19 HG12 VAL 3 HG12 VAL 3 4.480 1.743 -6.178 20 HG13 VAL 3 HG13 VAL 3 3.837 3.334 -6.587 21 HG21 VAL 3 HG21 VAL 3 3.745 4.757 -5.320 22 HG22 VAL 3 HG22 VAL 3 4.496 4.525 -3.741 23 HG23 VAL 3 HG23 VAL 3 2.742 4.644 -3.875 24 H GLY 4 HN GLY 4 1.343 4.280 -2.710 25 HA2 GLY 4 HA2 GLY 4 2.393 3.534 -0.092 26 HA3 GLY 4 HA1 GLY 4 1.357 4.923 -0.436 27 H ARG 5 HN ARG 5 -0.838 3.718 -1.599 28 HA ARG 5 HA ARG 5 -2.341 2.780 0.641 29 HB2 ARG 5 HB2 ARG 5 -2.907 3.730 -1.800 30 HB3 ARG 5 HB1 ARG 5 -3.058 2.010 -2.164 31 HG2 ARG 5 HG2 ARG 5 -4.873 1.727 -0.757 32 HG3 ARG 5 HG1 ARG 5 -4.388 3.048 0.306 33 HD2 ARG 5 HD2 ARG 5 -4.915 4.621 -1.664 34 HD3 ARG 5 HD1 ARG 5 -5.745 3.232 -2.393 35 HE ARG 5 HE ARG 5 -6.469 4.437 0.246 36 HH11 ARG 5 HH21 ARG 5 -7.062 1.462 -0.390 37 HH12 ARG 5 HH22 ARG 5 -8.718 1.577 -0.883 38 HH21 ARG 5 HH11 ARG 5 -8.633 5.019 -1.295 39 HH22 ARG 5 HH12 ARG 5 -9.607 3.591 -1.396 40 H GLN 6 HN GLN 6 -0.793 1.029 -2.062 41 HA GLN 6 HA GLN 6 -1.603 -1.608 -1.302 42 HB2 GLN 6 HB2 GLN 6 -0.581 -0.761 -3.480 43 HB3 GLN 6 HB1 GLN 6 0.978 -0.764 -2.653 44 HG2 GLN 6 HG2 GLN 6 0.288 -3.237 -2.022 45 HG3 GLN 6 HG1 GLN 6 -0.756 -3.082 -3.436 46 HE21 GLN 6 HE21 GLN 6 0.687 -1.726 -5.288 47 HE22 GLN 6 HE22 GLN 6 2.169 -2.488 -5.616 48 H LEU 7 HN LEU 7 1.475 0.143 -0.676 49 HA LEU 7 HA LEU 7 2.772 -1.772 0.916 50 HB2 LEU 7 HB2 LEU 7 2.867 1.067 0.361 51 HB3 LEU 7 HB1 LEU 7 3.212 0.781 2.068 52 HG LEU 7 HG LEU 7 4.981 -0.781 1.511 53 HD11 LEU 7 HD11 LEU 7 5.016 -0.350 -1.374 54 HD12 LEU 7 HD12 LEU 7 3.529 -1.138 -0.848 55 HD13 LEU 7 HD13 LEU 7 5.092 -1.862 -0.469 56 HD21 LEU 7 HD21 LEU 7 6.487 0.739 0.191 57 HD22 LEU 7 HD22 LEU 7 5.649 1.559 1.509 58 HD23 LEU 7 HD23 LEU 7 5.088 1.756 -0.151 59 H GLU 8 HN GLU 8 0.458 0.741 1.959 60 HA GLU 8 HA GLU 8 0.425 -0.021 4.733 61 HB2 GLU 8 HB2 GLU 8 -0.433 2.086 3.325 62 HB3 GLU 8 HB1 GLU 8 -1.948 1.184 3.357 63 HG2 GLU 8 HG2 GLU 8 -1.217 0.941 5.952 64 HG3 GLU 8 HG1 GLU 8 -0.486 2.502 5.578 65 H GLU 9 HN GLU 9 -1.117 -1.236 1.856 66 HA GLU 9 HA GLU 9 -3.247 -2.703 3.200 67 HB2 GLU 9 HB2 GLU 9 -2.614 -1.930 0.629 68 HB3 GLU 9 HB1 GLU 9 -2.250 -3.656 0.589 69 HG2 GLU 9 HG2 GLU 9 -4.664 -3.522 1.972 70 HG3 GLU 9 HG1 GLU 9 -4.842 -2.317 0.696 71 H PHE 10 HN PHE 10 0.106 -3.269 2.397 72 HA PHE 10 HA PHE 10 -0.103 -6.149 3.143 73 HB2 PHE 10 HB2 PHE 10 1.721 -4.377 1.604 74 HB3 PHE 10 HB1 PHE 10 2.498 -5.693 2.486 75 HD1 PHE 10 HD1 PHE 10 -0.865 -5.523 0.853 76 HD2 PHE 10 HD2 PHE 10 3.030 -7.332 0.892 77 HE1 PHE 10 HE1 PHE 10 -1.591 -7.126 -0.895 78 HE2 PHE 10 HE2 PHE 10 2.305 -8.934 -0.858 79 HZ PHE 10 HZ PHE 10 -0.006 -8.831 -1.751 80 H LEU 11 HN LEU 11 0.559 -3.122 4.525 81 HA LEU 11 HA LEU 11 2.434 -4.220 6.568 82 HB2 LEU 11 HB2 LEU 11 1.647 -1.578 5.455 83 HB3 LEU 11 HB1 LEU 11 2.091 -1.595 7.162 84 HG LEU 11 HG LEU 11 3.773 -2.667 4.878 85 HD11 LEU 11 HD11 LEU 11 3.656 -0.183 5.049 86 HD12 LEU 11 HD12 LEU 11 5.266 -0.806 5.412 87 HD13 LEU 11 HD13 LEU 11 4.201 -0.298 6.723 88 HD21 LEU 11 HD21 LEU 11 4.919 -3.819 6.437 89 HD22 LEU 11 HD22 LEU 11 3.748 -3.316 7.656 90 HD23 LEU 11 HD23 LEU 11 5.183 -2.335 7.353 91 HN1 NH2 12 HN1 NH2 12 -0.932 -3.797 6.150 92 HN2 NH2 12 HN2 NH2 12 -1.385 -3.762 7.785 Start of MODEL 37 1 H1 ACE 1 HA2 ACE 1 -1.077 7.700 -4.424 2 H2 ACE 1 HA3 ACE 1 0.591 7.189 -4.689 3 H3 ACE 1 HA1 ACE 1 -0.008 7.423 -3.047 4 H LEU 2 HN LEU 2 -0.548 5.435 -5.966 5 HA LEU 2 HA LEU 2 -2.134 3.434 -4.624 6 HB2 LEU 2 HB2 LEU 2 -0.603 3.706 -7.198 7 HB3 LEU 2 HB1 LEU 2 -1.252 2.129 -6.744 8 HG LEU 2 HG LEU 2 -3.389 3.765 -6.229 9 HD11 LEU 2 HD11 LEU 2 -2.835 4.771 -8.902 10 HD12 LEU 2 HD12 LEU 2 -1.642 5.348 -7.737 11 HD13 LEU 2 HD13 LEU 2 -3.358 5.650 -7.465 12 HD21 LEU 2 HD21 LEU 2 -3.962 1.891 -7.421 13 HD22 LEU 2 HD22 LEU 2 -2.533 1.983 -8.450 14 HD23 LEU 2 HD23 LEU 2 -3.924 3.019 -8.777 15 H VAL 3 HN VAL 3 1.327 3.898 -5.157 16 HA VAL 3 HA VAL 3 2.132 1.269 -4.228 17 HB VAL 3 HB VAL 3 3.542 2.717 -5.629 18 HG11 VAL 3 HG11 VAL 3 4.533 4.623 -3.806 19 HG12 VAL 3 HG12 VAL 3 2.780 4.687 -3.657 20 HG13 VAL 3 HG13 VAL 3 3.536 4.929 -5.228 21 HG21 VAL 3 HG21 VAL 3 4.481 1.961 -2.881 22 HG22 VAL 3 HG22 VAL 3 5.574 2.846 -3.943 23 HG23 VAL 3 HG23 VAL 3 4.936 1.280 -4.444 24 H GLY 4 HN GLY 4 1.284 4.309 -2.715 25 HA2 GLY 4 HA2 GLY 4 2.374 3.667 -0.094 26 HA3 GLY 4 HA1 GLY 4 1.226 4.962 -0.451 27 H ARG 5 HN ARG 5 -0.836 3.540 -1.633 28 HA ARG 5 HA ARG 5 -2.298 2.520 0.598 29 HB2 ARG 5 HB2 ARG 5 -2.525 2.745 -2.340 30 HB3 ARG 5 HB1 ARG 5 -3.459 1.422 -1.642 31 HG2 ARG 5 HG2 ARG 5 -4.426 3.048 0.004 32 HG3 ARG 5 HG1 ARG 5 -3.600 4.344 -0.862 33 HD2 ARG 5 HD2 ARG 5 -4.817 3.216 -2.966 34 HD3 ARG 5 HD1 ARG 5 -5.963 2.721 -1.705 35 HE ARG 5 HE ARG 5 -5.206 5.550 -2.291 36 HH11 ARG 5 HH21 ARG 5 -6.365 3.952 0.335 37 HH12 ARG 5 HH22 ARG 5 -7.920 4.713 0.376 38 HH21 ARG 5 HH11 ARG 5 -7.564 6.207 -2.732 39 HH22 ARG 5 HH12 ARG 5 -8.598 5.991 -1.358 40 H GLN 6 HN GLN 6 -0.566 0.880 -2.050 41 HA GLN 6 HA GLN 6 -1.133 -1.807 -1.352 42 HB2 GLN 6 HB2 GLN 6 0.382 -0.374 -3.210 43 HB3 GLN 6 HB1 GLN 6 1.579 -1.333 -2.335 44 HG2 GLN 6 HG2 GLN 6 0.037 -3.335 -2.681 45 HG3 GLN 6 HG1 GLN 6 -0.868 -2.325 -3.810 46 HE21 GLN 6 HE21 GLN 6 2.544 -3.339 -3.184 47 HE22 GLN 6 HE22 GLN 6 2.969 -3.423 -4.827 48 H LEU 7 HN LEU 7 1.753 0.158 -0.481 49 HA LEU 7 HA LEU 7 2.989 -1.734 1.223 50 HB2 LEU 7 HB2 LEU 7 3.684 0.617 0.303 51 HB3 LEU 7 HB1 LEU 7 2.950 1.222 1.788 52 HG LEU 7 HG LEU 7 4.604 -1.031 2.436 53 HD11 LEU 7 HD11 LEU 7 6.484 -0.762 1.216 54 HD12 LEU 7 HD12 LEU 7 6.509 0.972 1.544 55 HD13 LEU 7 HD13 LEU 7 5.578 0.345 0.183 56 HD21 LEU 7 HD21 LEU 7 4.781 1.949 2.981 57 HD22 LEU 7 HD22 LEU 7 5.758 0.734 3.805 58 HD23 LEU 7 HD23 LEU 7 4.005 0.737 4.000 59 H GLU 8 HN GLU 8 0.680 0.871 2.113 60 HA GLU 8 HA GLU 8 0.527 0.023 4.888 61 HB2 GLU 8 HB2 GLU 8 -1.216 1.786 3.131 62 HB3 GLU 8 HB1 GLU 8 -1.380 1.663 4.883 63 HG2 GLU 8 HG2 GLU 8 1.303 2.305 3.697 64 HG3 GLU 8 HG1 GLU 8 0.093 3.581 3.844 65 H GLU 9 HN GLU 9 -0.915 -1.058 1.953 66 HA GLU 9 HA GLU 9 -3.278 -2.251 3.266 67 HB2 GLU 9 HB2 GLU 9 -2.130 -2.056 0.486 68 HB3 GLU 9 HB1 GLU 9 -3.418 -3.214 0.821 69 HG2 GLU 9 HG2 GLU 9 -3.770 -0.410 1.794 70 HG3 GLU 9 HG1 GLU 9 -3.973 -0.717 0.069 71 H PHE 10 HN PHE 10 -0.044 -3.066 2.354 72 HA PHE 10 HA PHE 10 -0.509 -5.976 2.821 73 HB2 PHE 10 HB2 PHE 10 0.747 -5.712 0.874 74 HB3 PHE 10 HB1 PHE 10 1.513 -4.235 1.452 75 HD1 PHE 10 HD1 PHE 10 1.603 -7.917 1.516 76 HD2 PHE 10 HD2 PHE 10 3.467 -4.311 2.920 77 HE1 PHE 10 HE1 PHE 10 3.581 -9.223 2.249 78 HE2 PHE 10 HE2 PHE 10 5.444 -5.615 3.650 79 HZ PHE 10 HZ PHE 10 5.501 -8.072 3.316 80 H LEU 11 HN LEU 11 0.507 -3.122 4.380 81 HA LEU 11 HA LEU 11 1.088 -4.404 6.875 82 HB2 LEU 11 HB2 LEU 11 3.051 -4.934 5.162 83 HB3 LEU 11 HB1 LEU 11 3.587 -3.318 5.623 84 HG LEU 11 HG LEU 11 3.306 -4.085 8.054 85 HD11 LEU 11 HD11 LEU 11 1.968 -6.056 7.749 86 HD12 LEU 11 HD12 LEU 11 3.554 -6.605 8.287 87 HD13 LEU 11 HD13 LEU 11 3.111 -6.726 6.585 88 HD21 LEU 11 HD21 LEU 11 5.376 -5.510 6.348 89 HD22 LEU 11 HD22 LEU 11 5.513 -5.151 8.069 90 HD23 LEU 11 HD23 LEU 11 5.501 -3.837 6.893 91 HN1 NH2 12 HN1 NH2 12 0.102 -2.654 7.988 92 HN2 NH2 12 HN2 NH2 12 0.612 -1.038 7.872 Start of MODEL 38 1 H1 ACE 1 HA2 ACE 1 1.078 7.259 -3.273 2 H2 ACE 1 HA3 ACE 1 -0.518 7.998 -3.406 3 H3 ACE 1 HA1 ACE 1 0.378 7.569 -4.863 4 H LEU 2 HN LEU 2 -0.611 5.840 -5.811 5 HA LEU 2 HA LEU 2 -2.305 3.981 -4.411 6 HB2 LEU 2 HB2 LEU 2 -1.816 4.718 -7.005 7 HB3 LEU 2 HB1 LEU 2 -1.015 3.146 -6.942 8 HG LEU 2 HG LEU 2 -3.630 3.151 -5.617 9 HD11 LEU 2 HD11 LEU 2 -3.425 3.757 -8.581 10 HD12 LEU 2 HD12 LEU 2 -4.230 4.734 -7.353 11 HD13 LEU 2 HD13 LEU 2 -4.887 3.159 -7.795 12 HD21 LEU 2 HD21 LEU 2 -2.927 1.011 -6.002 13 HD22 LEU 2 HD22 LEU 2 -1.960 1.472 -7.403 14 HD23 LEU 2 HD23 LEU 2 -3.703 1.257 -7.566 15 H VAL 3 HN VAL 3 1.100 3.971 -5.372 16 HA VAL 3 HA VAL 3 1.680 1.234 -4.713 17 HB VAL 3 HB VAL 3 3.961 1.976 -4.865 18 HG11 VAL 3 HG11 VAL 3 2.183 2.494 -6.828 19 HG12 VAL 3 HG12 VAL 3 3.903 2.855 -6.984 20 HG13 VAL 3 HG13 VAL 3 2.770 4.131 -6.535 21 HG21 VAL 3 HG21 VAL 3 4.580 4.362 -4.636 22 HG22 VAL 3 HG22 VAL 3 3.807 3.766 -3.167 23 HG23 VAL 3 HG23 VAL 3 2.897 4.763 -4.301 24 H GLY 4 HN GLY 4 1.407 4.207 -2.866 25 HA2 GLY 4 HA2 GLY 4 2.496 3.156 -0.394 26 HA3 GLY 4 HA1 GLY 4 1.501 4.610 -0.544 27 H ARG 5 HN ARG 5 -0.761 3.532 -1.775 28 HA ARG 5 HA ARG 5 -2.323 2.567 0.372 29 HB2 ARG 5 HB2 ARG 5 -2.466 2.791 -2.565 30 HB3 ARG 5 HB1 ARG 5 -3.470 1.498 -1.910 31 HG2 ARG 5 HG2 ARG 5 -4.808 3.503 -1.938 32 HG3 ARG 5 HG1 ARG 5 -4.390 3.169 -0.256 33 HD2 ARG 5 HD2 ARG 5 -2.282 4.717 -0.881 34 HD3 ARG 5 HD1 ARG 5 -3.465 5.388 -2.021 35 HE ARG 5 HE ARG 5 -3.631 5.544 0.900 36 HH11 ARG 5 HH11 ARG 5 -6.221 4.348 0.036 37 HH12 ARG 5 HH12 ARG 5 -7.180 5.749 -0.311 38 HH21 ARG 5 HH21 ARG 5 -4.463 7.898 -0.464 39 HH22 ARG 5 HH22 ARG 5 -6.185 7.758 -0.593 40 H GLN 6 HN GLN 6 -0.562 0.796 -2.159 41 HA GLN 6 HA GLN 6 -1.307 -1.851 -1.327 42 HB2 GLN 6 HB2 GLN 6 0.485 -0.491 -3.181 43 HB3 GLN 6 HB1 GLN 6 1.256 -1.917 -2.484 44 HG2 GLN 6 HG2 GLN 6 0.102 -2.717 -4.405 45 HG3 GLN 6 HG1 GLN 6 -0.918 -3.166 -3.036 46 HE21 GLN 6 HE21 GLN 6 -2.894 -1.884 -2.667 47 HE22 GLN 6 HE22 GLN 6 -3.547 -0.926 -3.907 48 H LEU 7 HN LEU 7 1.434 0.284 -0.529 49 HA LEU 7 HA LEU 7 2.935 -1.490 1.099 50 HB2 LEU 7 HB2 LEU 7 3.220 1.010 0.215 51 HB3 LEU 7 HB1 LEU 7 2.595 1.400 1.819 52 HG LEU 7 HG LEU 7 4.992 1.329 1.999 53 HD11 LEU 7 HD11 LEU 7 4.308 -1.408 2.996 54 HD12 LEU 7 HD12 LEU 7 3.402 -0.038 3.639 55 HD13 LEU 7 HD13 LEU 7 5.155 -0.097 3.816 56 HD21 LEU 7 HD21 LEU 7 4.684 -1.262 0.474 57 HD22 LEU 7 HD22 LEU 7 6.143 -0.908 1.400 58 HD23 LEU 7 HD23 LEU 7 5.672 0.139 0.061 59 H GLU 8 HN GLU 8 0.527 0.945 2.168 60 HA GLU 8 HA GLU 8 0.395 0.068 4.887 61 HB2 GLU 8 HB2 GLU 8 -0.406 2.246 3.996 62 HB3 GLU 8 HB1 GLU 8 -1.678 1.404 3.111 63 HG2 GLU 8 HG2 GLU 8 -1.946 0.453 5.717 64 HG3 GLU 8 HG1 GLU 8 -1.585 2.168 5.927 65 H GLU 9 HN GLU 9 -1.006 -1.092 1.922 66 HA GLU 9 HA GLU 9 -3.103 -2.717 3.128 67 HB2 GLU 9 HB2 GLU 9 -3.034 -1.835 0.772 68 HB3 GLU 9 HB1 GLU 9 -1.696 -2.937 0.444 69 HG2 GLU 9 HG2 GLU 9 -3.168 -4.586 0.032 70 HG3 GLU 9 HG1 GLU 9 -3.766 -4.451 1.686 71 H PHE 10 HN PHE 10 0.290 -3.060 2.386 72 HA PHE 10 HA PHE 10 0.357 -5.973 2.800 73 HB2 PHE 10 HB2 PHE 10 2.281 -3.720 2.267 74 HB3 PHE 10 HB1 PHE 10 2.905 -5.272 2.815 75 HD1 PHE 10 HD2 PHE 10 0.010 -6.160 1.115 76 HD2 PHE 10 HD1 PHE 10 3.945 -4.603 0.346 77 HE1 PHE 10 HE2 PHE 10 -0.090 -7.040 -1.194 78 HE2 PHE 10 HE1 PHE 10 3.835 -5.484 -1.967 79 HZ PHE 10 HZ PHE 10 1.820 -6.703 -2.736 80 H LEU 11 HN LEU 11 0.603 -3.058 4.668 81 HA LEU 11 HA LEU 11 2.091 -4.156 6.905 82 HB2 LEU 11 HB2 LEU 11 0.934 -1.687 6.028 83 HB3 LEU 11 HB1 LEU 11 0.367 -2.006 7.669 84 HG LEU 11 HG LEU 11 2.810 -2.539 8.241 85 HD11 LEU 11 HD11 LEU 11 4.123 -0.895 6.446 86 HD12 LEU 11 HD12 LEU 11 3.011 -1.789 5.411 87 HD13 LEU 11 HD13 LEU 11 4.160 -2.659 6.427 88 HD21 LEU 11 HD21 LEU 11 2.631 -0.500 9.180 89 HD22 LEU 11 HD22 LEU 11 1.386 -0.059 8.011 90 HD23 LEU 11 HD23 LEU 11 3.087 0.236 7.644 91 HN1 NH2 12 HN1 NH2 12 0.440 -6.230 6.705 92 HN2 NH2 12 HN2 NH2 12 -0.859 -6.175 7.796 Start of MODEL 39 1 H1 ACE 1 HA2 ACE 1 0.827 7.293 -4.178 2 H2 ACE 1 HA3 ACE 1 -0.420 7.609 -2.974 3 H3 ACE 1 HA1 ACE 1 -0.789 7.779 -4.690 4 H LEU 2 HN LEU 2 -0.199 5.606 -5.943 5 HA LEU 2 HA LEU 2 -1.913 3.542 -4.844 6 HB2 LEU 2 HB2 LEU 2 -1.145 4.314 -7.314 7 HB3 LEU 2 HB1 LEU 2 -0.008 2.986 -7.068 8 HG LEU 2 HG LEU 2 -2.684 2.260 -6.189 9 HD11 LEU 2 HD11 LEU 2 -2.299 3.265 -9.015 10 HD12 LEU 2 HD12 LEU 2 -3.563 3.710 -7.867 11 HD13 LEU 2 HD13 LEU 2 -3.554 2.101 -8.592 12 HD21 LEU 2 HD21 LEU 2 -1.578 0.885 -8.519 13 HD22 LEU 2 HD22 LEU 2 -1.929 0.253 -6.911 14 HD23 LEU 2 HD23 LEU 2 -0.392 1.058 -7.225 15 H VAL 3 HN VAL 3 1.586 4.027 -5.098 16 HA VAL 3 HA VAL 3 2.384 1.386 -4.259 17 HB VAL 3 HB VAL 3 4.543 2.451 -4.015 18 HG11 VAL 3 HG11 VAL 3 3.351 4.247 -6.079 19 HG12 VAL 3 HG12 VAL 3 3.162 2.508 -6.310 20 HG13 VAL 3 HG13 VAL 3 4.775 3.211 -6.180 21 HG21 VAL 3 HG21 VAL 3 3.942 4.296 -2.563 22 HG22 VAL 3 HG22 VAL 3 2.928 5.010 -3.816 23 HG23 VAL 3 HG23 VAL 3 4.680 4.974 -4.014 24 H GLY 4 HN GLY 4 1.334 4.277 -2.599 25 HA2 GLY 4 HA2 GLY 4 2.192 3.395 0.051 26 HA3 GLY 4 HA1 GLY 4 1.153 4.782 -0.294 27 H ARG 5 HN ARG 5 -0.888 3.611 -1.729 28 HA ARG 5 HA ARG 5 -2.642 2.581 0.224 29 HB2 ARG 5 HB2 ARG 5 -2.498 3.019 -2.623 30 HB3 ARG 5 HB1 ARG 5 -3.281 1.468 -2.319 31 HG2 ARG 5 HG2 ARG 5 -4.677 2.749 -0.555 32 HG3 ARG 5 HG1 ARG 5 -4.110 4.206 -1.369 33 HD2 ARG 5 HD2 ARG 5 -4.950 3.179 -3.551 34 HD3 ARG 5 HD1 ARG 5 -5.762 1.956 -2.551 35 HE ARG 5 HE ARG 5 -6.540 4.263 -1.325 36 HH11 ARG 5 HH11 ARG 5 -5.817 4.574 -4.549 37 HH12 ARG 5 HH12 ARG 5 -7.418 4.984 -5.069 38 HH21 ARG 5 HH21 ARG 5 -8.884 4.234 -2.017 39 HH22 ARG 5 HH22 ARG 5 -9.154 4.793 -3.634 40 H GLN 6 HN GLN 6 -0.760 0.794 -2.236 41 HA GLN 6 HA GLN 6 -1.506 -1.830 -1.372 42 HB2 GLN 6 HB2 GLN 6 0.285 -0.512 -3.236 43 HB3 GLN 6 HB1 GLN 6 1.063 -1.924 -2.519 44 HG2 GLN 6 HG2 GLN 6 -0.183 -3.292 -3.796 45 HG3 GLN 6 HG1 GLN 6 -1.661 -2.587 -3.140 46 HE21 GLN 6 HE21 GLN 6 -1.238 -3.384 -5.952 47 HE22 GLN 6 HE22 GLN 6 -1.403 -1.974 -6.883 48 H LEU 7 HN LEU 7 1.480 0.062 -0.681 49 HA LEU 7 HA LEU 7 2.732 -1.840 1.004 50 HB2 LEU 7 HB2 LEU 7 3.572 0.368 0.012 51 HB3 LEU 7 HB1 LEU 7 2.776 1.163 1.370 52 HG LEU 7 HG LEU 7 5.188 0.709 1.812 53 HD11 LEU 7 HD11 LEU 7 3.807 -1.155 3.663 54 HD12 LEU 7 HD12 LEU 7 3.098 0.453 3.517 55 HD13 LEU 7 HD13 LEU 7 4.778 0.273 4.020 56 HD21 LEU 7 HD21 LEU 7 6.019 -1.526 1.975 57 HD22 LEU 7 HD22 LEU 7 5.144 -1.454 0.445 58 HD23 LEU 7 HD23 LEU 7 4.400 -2.212 1.853 59 H GLU 8 HN GLU 8 0.645 0.897 1.979 60 HA GLU 8 HA GLU 8 0.596 0.282 4.765 61 HB2 GLU 8 HB2 GLU 8 -0.945 1.907 2.791 62 HB3 GLU 8 HB1 GLU 8 -1.717 1.604 4.349 63 HG2 GLU 8 HG2 GLU 8 1.032 2.811 3.924 64 HG3 GLU 8 HG1 GLU 8 -0.410 3.675 4.461 65 H GLU 9 HN GLU 9 -1.120 -1.021 2.013 66 HA GLU 9 HA GLU 9 -3.171 -2.336 3.685 67 HB2 GLU 9 HB2 GLU 9 -3.321 -1.410 1.248 68 HB3 GLU 9 HB1 GLU 9 -2.555 -2.933 0.795 69 HG2 GLU 9 HG2 GLU 9 -4.747 -3.315 2.689 70 HG3 GLU 9 HG1 GLU 9 -5.281 -2.537 1.198 71 H PHE 10 HN PHE 10 0.011 -3.018 2.549 72 HA PHE 10 HA PHE 10 -0.344 -5.953 2.940 73 HB2 PHE 10 HB2 PHE 10 1.390 -4.140 1.411 74 HB3 PHE 10 HB1 PHE 10 2.282 -5.438 2.207 75 HD1 PHE 10 HD1 PHE 10 -1.248 -5.857 1.279 76 HD2 PHE 10 HD2 PHE 10 2.820 -6.555 0.083 77 HE1 PHE 10 HE1 PHE 10 -2.029 -7.459 -0.446 78 HE2 PHE 10 HE2 PHE 10 2.037 -8.159 -1.640 79 HZ PHE 10 HZ PHE 10 -0.387 -8.609 -1.905 80 H LEU 11 HN LEU 11 0.677 -3.157 4.615 81 HA LEU 11 HA LEU 11 2.853 -4.015 6.191 82 HB2 LEU 11 HB2 LEU 11 1.740 -1.755 6.099 83 HB3 LEU 11 HB1 LEU 11 0.437 -2.415 7.089 84 HG LEU 11 HG LEU 11 2.542 -3.184 8.585 85 HD11 LEU 11 HD11 LEU 11 3.389 -0.656 7.142 86 HD12 LEU 11 HD12 LEU 11 4.241 -2.200 7.168 87 HD13 LEU 11 HD13 LEU 11 4.132 -1.228 8.636 88 HD21 LEU 11 HD21 LEU 11 2.043 -0.432 9.241 89 HD22 LEU 11 HD22 LEU 11 1.402 -1.876 10.024 90 HD23 LEU 11 HD23 LEU 11 0.542 -1.156 8.663 91 HN1 NH2 12 HN1 NH2 12 2.632 -6.287 6.815 92 HN2 NH2 12 HN2 NH2 12 1.484 -6.798 7.955 Start of MODEL 40 1 H1 ACE 1 HA2 ACE 1 0.826 6.955 -4.805 2 H2 ACE 1 HA3 ACE 1 -0.182 7.365 -3.416 3 H3 ACE 1 HA1 ACE 1 -0.857 7.427 -5.044 4 H LEU 2 HN LEU 2 0.001 5.032 -6.119 5 HA LEU 2 HA LEU 2 -1.798 3.137 -4.849 6 HB2 LEU 2 HB2 LEU 2 -0.758 3.597 -7.362 7 HB3 LEU 2 HB1 LEU 2 0.124 2.155 -6.854 8 HG LEU 2 HG LEU 2 -1.871 1.364 -7.912 9 HD11 LEU 2 HD11 LEU 2 -2.945 0.158 -6.126 10 HD12 LEU 2 HD12 LEU 2 -2.501 1.392 -4.948 11 HD13 LEU 2 HD13 LEU 2 -1.258 0.364 -5.661 12 HD21 LEU 2 HD21 LEU 2 -3.243 3.469 -6.221 13 HD22 LEU 2 HD22 LEU 2 -4.127 2.184 -7.044 14 HD23 LEU 2 HD23 LEU 2 -3.202 3.358 -7.981 15 H VAL 3 HN VAL 3 1.721 3.520 -5.054 16 HA VAL 3 HA VAL 3 2.365 1.003 -3.784 17 HB VAL 3 HB VAL 3 4.592 2.116 -3.541 18 HG11 VAL 3 HG11 VAL 3 3.613 1.154 -5.747 19 HG12 VAL 3 HG12 VAL 3 5.037 2.189 -5.857 20 HG13 VAL 3 HG13 VAL 3 3.442 2.841 -6.233 21 HG21 VAL 3 HG21 VAL 3 3.447 4.532 -4.907 22 HG22 VAL 3 HG22 VAL 3 4.904 4.396 -3.921 23 HG23 VAL 3 HG23 VAL 3 3.316 4.406 -3.153 24 H GLY 4 HN GLY 4 1.463 4.191 -2.652 25 HA2 GLY 4 HA2 GLY 4 2.322 3.741 0.103 26 HA3 GLY 4 HA1 GLY 4 1.318 5.080 -0.465 27 H ARG 5 HN ARG 5 -0.831 3.875 -1.574 28 HA ARG 5 HA ARG 5 -2.423 3.086 0.667 29 HB2 ARG 5 HB2 ARG 5 -2.614 3.340 -2.260 30 HB3 ARG 5 HB1 ARG 5 -3.687 2.108 -1.593 31 HG2 ARG 5 HG2 ARG 5 -3.513 4.842 -0.339 32 HG3 ARG 5 HG1 ARG 5 -4.566 4.550 -1.722 33 HD2 ARG 5 HD2 ARG 5 -6.045 3.302 -0.490 34 HD3 ARG 5 HD1 ARG 5 -4.757 2.560 0.481 35 HE ARG 5 HE ARG 5 -4.765 5.293 1.152 36 HH11 ARG 5 HH11 ARG 5 -7.646 3.743 0.679 37 HH12 ARG 5 HH12 ARG 5 -8.172 3.791 2.328 38 HH21 ARG 5 HH21 ARG 5 -5.109 4.861 3.547 39 HH22 ARG 5 HH22 ARG 5 -6.734 4.423 3.953 40 H GLN 6 HN GLN 6 -1.012 1.139 -1.992 41 HA GLN 6 HA GLN 6 -1.884 -1.389 -0.938 42 HB2 GLN 6 HB2 GLN 6 -0.504 -2.293 -2.674 43 HB3 GLN 6 HB1 GLN 6 -1.138 -0.772 -3.297 44 HG2 GLN 6 HG2 GLN 6 0.998 -0.210 -3.730 45 HG3 GLN 6 HG1 GLN 6 1.202 -0.023 -1.990 46 HE21 GLN 6 HE21 GLN 6 1.583 -2.360 -4.665 47 HE22 GLN 6 HE22 GLN 6 2.696 -3.353 -3.855 48 H LEU 7 HN LEU 7 0.962 0.638 -0.294 49 HA LEU 7 HA LEU 7 2.554 -1.373 1.003 50 HB2 LEU 7 HB2 LEU 7 2.397 1.575 0.798 51 HB3 LEU 7 HB1 LEU 7 3.154 0.986 2.278 52 HG LEU 7 HG LEU 7 3.956 -0.223 -0.348 53 HD11 LEU 7 HD11 LEU 7 4.088 2.531 0.078 54 HD12 LEU 7 HD12 LEU 7 5.046 1.613 -1.085 55 HD13 LEU 7 HD13 LEU 7 5.695 1.952 0.520 56 HD21 LEU 7 HD21 LEU 7 4.655 -0.938 2.074 57 HD22 LEU 7 HD22 LEU 7 5.704 0.478 2.001 58 HD23 LEU 7 HD23 LEU 7 5.898 -0.824 0.828 59 H GLU 8 HN GLU 8 0.260 1.039 2.329 60 HA GLU 8 HA GLU 8 0.367 0.102 5.040 61 HB2 GLU 8 HB2 GLU 8 -0.901 2.100 3.497 62 HB3 GLU 8 HB1 GLU 8 -2.211 1.168 4.223 63 HG2 GLU 8 HG2 GLU 8 -1.269 1.481 6.444 64 HG3 GLU 8 HG1 GLU 8 0.143 2.293 5.767 65 H GLU 9 HN GLU 9 -1.305 -0.948 2.162 66 HA GLU 9 HA GLU 9 -3.159 -2.732 3.604 67 HB2 GLU 9 HB2 GLU 9 -2.464 -2.106 0.731 68 HB3 GLU 9 HB1 GLU 9 -3.582 -3.409 1.138 69 HG2 GLU 9 HG2 GLU 9 -4.604 -1.443 2.683 70 HG3 GLU 9 HG1 GLU 9 -3.934 -0.469 1.374 71 H PHE 10 HN PHE 10 0.048 -2.833 2.346 72 HA PHE 10 HA PHE 10 0.108 -5.801 2.183 73 HB2 PHE 10 HB2 PHE 10 1.678 -3.471 1.245 74 HB3 PHE 10 HB1 PHE 10 2.639 -4.879 1.694 75 HD1 PHE 10 HD1 PHE 10 -0.735 -4.486 0.093 76 HD2 PHE 10 HD2 PHE 10 3.245 -6.075 -0.211 77 HE1 PHE 10 HE1 PHE 10 -1.334 -5.578 -2.051 78 HE2 PHE 10 HE2 PHE 10 2.645 -7.167 -2.356 79 HZ PHE 10 HZ PHE 10 0.356 -6.918 -3.276 80 H LEU 11 HN LEU 11 0.738 -3.256 4.394 81 HA LEU 11 HA LEU 11 2.797 -4.697 5.937 82 HB2 LEU 11 HB2 LEU 11 2.347 -2.113 5.501 83 HB3 LEU 11 HB1 LEU 11 1.290 -2.291 6.901 84 HG LEU 11 HG LEU 11 3.956 -3.537 7.188 85 HD11 LEU 11 HD11 LEU 11 3.943 -1.049 5.996 86 HD12 LEU 11 HD12 LEU 11 5.260 -1.690 6.980 87 HD13 LEU 11 HD13 LEU 11 4.043 -0.642 7.709 88 HD21 LEU 11 HD21 LEU 11 1.836 -2.768 8.819 89 HD22 LEU 11 HD22 LEU 11 3.064 -1.543 9.137 90 HD23 LEU 11 HD23 LEU 11 3.441 -3.250 9.374 91 HN1 NH2 12 HN1 NH2 12 2.022 -6.443 7.175 92 HN2 NH2 12 HN2 NH2 12 0.607 -6.413 8.112 Start of MODEL 41 1 H1 ACE 1 HA2 ACE 1 -1.151 7.724 -3.934 2 H2 ACE 1 HA3 ACE 1 0.469 7.300 -4.488 3 H3 ACE 1 HA1 ACE 1 0.074 7.215 -2.772 4 H LEU 2 HN LEU 2 -0.105 5.565 -5.826 5 HA LEU 2 HA LEU 2 -1.955 3.482 -5.010 6 HB2 LEU 2 HB2 LEU 2 0.227 3.388 -7.116 7 HB3 LEU 2 HB1 LEU 2 -1.296 2.498 -7.112 8 HG LEU 2 HG LEU 2 -2.064 5.175 -6.872 9 HD11 LEU 2 HD11 LEU 2 -0.621 5.511 -9.301 10 HD12 LEU 2 HD12 LEU 2 0.543 5.032 -8.065 11 HD13 LEU 2 HD13 LEU 2 -0.473 6.453 -7.818 12 HD21 LEU 2 HD21 LEU 2 -2.898 3.117 -8.290 13 HD22 LEU 2 HD22 LEU 2 -1.874 3.813 -9.546 14 HD23 LEU 2 HD23 LEU 2 -3.202 4.755 -8.871 15 H VAL 3 HN VAL 3 1.593 3.744 -5.210 16 HA VAL 3 HA VAL 3 2.093 1.099 -4.118 17 HB VAL 3 HB VAL 3 3.860 3.570 -4.132 18 HG11 VAL 3 HG11 VAL 3 5.662 2.110 -3.911 19 HG12 VAL 3 HG12 VAL 3 4.762 0.739 -4.560 20 HG13 VAL 3 HG13 VAL 3 4.445 1.305 -2.920 21 HG21 VAL 3 HG21 VAL 3 2.644 2.248 -6.336 22 HG22 VAL 3 HG22 VAL 3 4.343 1.772 -6.327 23 HG23 VAL 3 HG23 VAL 3 3.905 3.479 -6.383 24 H GLY 4 HN GLY 4 1.343 4.228 -2.815 25 HA2 GLY 4 HA2 GLY 4 2.377 3.754 -0.141 26 HA3 GLY 4 HA1 GLY 4 1.252 5.036 -0.603 27 H ARG 5 HN ARG 5 -0.821 3.542 -1.700 28 HA ARG 5 HA ARG 5 -2.235 2.659 0.654 29 HB2 ARG 5 HB2 ARG 5 -2.657 2.511 -2.337 30 HB3 ARG 5 HB1 ARG 5 -3.826 1.817 -1.213 31 HG2 ARG 5 HG2 ARG 5 -3.523 4.226 -0.058 32 HG3 ARG 5 HG1 ARG 5 -3.157 4.672 -1.725 33 HD2 ARG 5 HD2 ARG 5 -5.332 3.301 -2.289 34 HD3 ARG 5 HD1 ARG 5 -5.721 3.591 -0.581 35 HE ARG 5 HE ARG 5 -4.929 6.074 -1.391 36 HH11 ARG 5 HH11 ARG 5 -5.617 5.165 -4.200 37 HH12 ARG 5 HH12 ARG 5 -7.260 5.694 -4.338 38 HH21 ARG 5 HH21 ARG 5 -7.681 6.142 -0.927 39 HH22 ARG 5 HH22 ARG 5 -8.430 6.244 -2.485 40 H GLN 6 HN GLN 6 -0.775 0.911 -2.103 41 HA GLN 6 HA GLN 6 -1.426 -1.736 -1.338 42 HB2 GLN 6 HB2 GLN 6 -0.352 -0.854 -3.468 43 HB3 GLN 6 HB1 GLN 6 1.166 -0.756 -2.575 44 HG2 GLN 6 HG2 GLN 6 0.770 -3.233 -1.981 45 HG3 GLN 6 HG1 GLN 6 -0.439 -3.217 -3.265 46 HE21 GLN 6 HE21 GLN 6 3.025 -2.388 -2.702 47 HE22 GLN 6 HE22 GLN 6 3.524 -2.773 -4.277 48 H LEU 7 HN LEU 7 1.594 0.083 -0.636 49 HA LEU 7 HA LEU 7 2.811 -1.793 1.082 50 HB2 LEU 7 HB2 LEU 7 3.796 0.308 0.163 51 HB3 LEU 7 HB1 LEU 7 2.779 1.241 1.261 52 HG LEU 7 HG LEU 7 4.199 -0.817 2.717 53 HD11 LEU 7 HD11 LEU 7 5.970 -0.732 1.139 54 HD12 LEU 7 HD12 LEU 7 6.464 0.378 2.418 55 HD13 LEU 7 HD13 LEU 7 5.791 1.009 0.914 56 HD21 LEU 7 HD21 LEU 7 5.142 1.698 3.470 57 HD22 LEU 7 HD22 LEU 7 3.756 0.861 4.169 58 HD23 LEU 7 HD23 LEU 7 3.518 2.020 2.861 59 H GLU 8 HN GLU 8 0.490 0.797 1.866 60 HA GLU 8 HA GLU 8 0.400 0.222 4.699 61 HB2 GLU 8 HB2 GLU 8 -0.262 2.325 3.296 62 HB3 GLU 8 HB1 GLU 8 -1.801 1.491 3.075 63 HG2 GLU 8 HG2 GLU 8 -1.733 1.192 5.667 64 HG3 GLU 8 HG1 GLU 8 -0.556 2.505 5.620 65 H GLU 9 HN GLU 9 -1.104 -1.160 1.891 66 HA GLU 9 HA GLU 9 -3.273 -2.455 3.422 67 HB2 GLU 9 HB2 GLU 9 -2.314 -2.354 0.565 68 HB3 GLU 9 HB1 GLU 9 -3.513 -3.551 1.055 69 HG2 GLU 9 HG2 GLU 9 -4.539 -1.290 2.197 70 HG3 GLU 9 HG1 GLU 9 -3.794 -0.626 0.742 71 H PHE 10 HN PHE 10 -0.027 -3.098 2.402 72 HA PHE 10 HA PHE 10 -0.313 -6.017 2.953 73 HB2 PHE 10 HB2 PHE 10 1.794 -4.248 1.683 74 HB3 PHE 10 HB1 PHE 10 2.080 -5.953 2.028 75 HD1 PHE 10 HD1 PHE 10 -1.323 -5.826 1.427 76 HD2 PHE 10 HD2 PHE 10 2.405 -5.447 -0.680 77 HE1 PHE 10 HE1 PHE 10 -2.455 -6.442 -0.687 78 HE2 PHE 10 HE2 PHE 10 1.267 -6.063 -2.795 79 HZ PHE 10 HZ PHE 10 -1.162 -6.561 -2.800 80 H LEU 11 HN LEU 11 0.562 -3.109 4.482 81 HA LEU 11 HA LEU 11 1.823 -4.638 6.710 82 HB2 LEU 11 HB2 LEU 11 3.228 -3.135 4.793 83 HB3 LEU 11 HB1 LEU 11 3.169 -2.109 6.227 84 HG LEU 11 HG LEU 11 5.121 -3.445 6.494 85 HD11 LEU 11 HD11 LEU 11 3.489 -5.289 8.078 86 HD12 LEU 11 HD12 LEU 11 2.996 -3.607 8.278 87 HD13 LEU 11 HD13 LEU 11 4.660 -4.085 8.616 88 HD21 LEU 11 HD21 LEU 11 5.335 -5.659 5.851 89 HD22 LEU 11 HD22 LEU 11 4.077 -5.146 4.726 90 HD23 LEU 11 HD23 LEU 11 3.644 -6.030 6.189 91 HN1 NH2 12 HN1 NH2 12 -0.839 -3.399 6.545 92 HN2 NH2 12 HN2 NH2 12 -0.872 -2.120 7.662 Start of MODEL 42 1 H1 ACE 1 HA2 ACE 1 0.795 7.152 -3.932 2 H2 ACE 1 HA3 ACE 1 -0.760 7.581 -3.221 3 H3 ACE 1 HA1 ACE 1 -0.568 7.558 -4.974 4 H LEU 2 HN LEU 2 -0.146 5.411 -5.974 5 HA LEU 2 HA LEU 2 -1.909 3.376 -4.895 6 HB2 LEU 2 HB2 LEU 2 -0.198 3.869 -7.272 7 HB3 LEU 2 HB1 LEU 2 -0.508 2.173 -6.896 8 HG LEU 2 HG LEU 2 -2.995 3.358 -6.568 9 HD11 LEU 2 HD11 LEU 2 -1.421 4.722 -8.741 10 HD12 LEU 2 HD12 LEU 2 -2.543 5.425 -7.575 11 HD13 LEU 2 HD13 LEU 2 -3.156 4.477 -8.930 12 HD21 LEU 2 HD21 LEU 2 -1.755 1.369 -8.137 13 HD22 LEU 2 HD22 LEU 2 -2.625 2.396 -9.277 14 HD23 LEU 2 HD23 LEU 2 -3.487 1.635 -7.940 15 H VAL 3 HN VAL 3 1.612 3.779 -5.129 16 HA VAL 3 HA VAL 3 2.282 1.179 -4.051 17 HB VAL 3 HB VAL 3 3.776 3.824 -4.127 18 HG11 VAL 3 HG11 VAL 3 5.664 1.866 -4.284 19 HG12 VAL 3 HG12 VAL 3 4.488 1.097 -3.219 20 HG13 VAL 3 HG13 VAL 3 5.194 2.651 -2.776 21 HG21 VAL 3 HG21 VAL 3 3.025 3.009 -6.345 22 HG22 VAL 3 HG22 VAL 3 3.796 1.456 -6.027 23 HG23 VAL 3 HG23 VAL 3 4.779 2.912 -6.186 24 H GLY 4 HN GLY 4 1.357 4.254 -2.677 25 HA2 GLY 4 HA2 GLY 4 2.320 3.659 0.014 26 HA3 GLY 4 HA1 GLY 4 1.253 4.993 -0.434 27 H ARG 5 HN ARG 5 -0.869 3.726 -1.592 28 HA ARG 5 HA ARG 5 -2.381 2.764 0.645 29 HB2 ARG 5 HB2 ARG 5 -2.651 3.137 -2.273 30 HB3 ARG 5 HB1 ARG 5 -3.689 1.875 -1.607 31 HG2 ARG 5 HG2 ARG 5 -3.575 4.383 -0.036 32 HG3 ARG 5 HG1 ARG 5 -4.353 4.512 -1.613 33 HD2 ARG 5 HD2 ARG 5 -5.104 2.147 0.042 34 HD3 ARG 5 HD1 ARG 5 -5.718 3.726 0.571 35 HE ARG 5 HE ARG 5 -6.176 2.564 -2.147 36 HH11 ARG 5 HH11 ARG 5 -6.297 5.536 -2.092 37 HH12 ARG 5 HH12 ARG 5 -7.967 5.836 -1.742 38 HH21 ARG 5 HH21 ARG 5 -8.584 2.615 -0.618 39 HH22 ARG 5 HH22 ARG 5 -9.261 4.183 -0.908 40 H GLN 6 HN GLN 6 -0.766 1.081 -2.052 41 HA GLN 6 HA GLN 6 -1.595 -1.576 -1.370 42 HB2 GLN 6 HB2 GLN 6 0.432 -0.203 -3.045 43 HB3 GLN 6 HB1 GLN 6 0.814 -1.869 -2.613 44 HG2 GLN 6 HG2 GLN 6 -1.029 -2.730 -3.734 45 HG3 GLN 6 HG1 GLN 6 -1.946 -1.229 -3.590 46 HE21 GLN 6 HE21 GLN 6 -2.317 -0.736 -5.797 47 HE22 GLN 6 HE22 GLN 6 -1.076 -0.515 -6.933 48 H LEU 7 HN LEU 7 1.445 0.193 -0.631 49 HA LEU 7 HA LEU 7 2.680 -1.822 0.939 50 HB2 LEU 7 HB2 LEU 7 3.539 0.435 0.028 51 HB3 LEU 7 HB1 LEU 7 2.815 1.154 1.467 52 HG LEU 7 HG LEU 7 4.528 -1.234 1.911 53 HD11 LEU 7 HD11 LEU 7 6.118 1.211 1.833 54 HD12 LEU 7 HD12 LEU 7 5.491 0.783 0.241 55 HD13 LEU 7 HD13 LEU 7 6.470 -0.374 1.143 56 HD21 LEU 7 HD21 LEU 7 5.308 0.651 3.676 57 HD22 LEU 7 HD22 LEU 7 3.876 -0.347 3.930 58 HD23 LEU 7 HD23 LEU 7 3.710 1.283 3.278 59 H GLU 8 HN GLU 8 0.527 0.851 1.951 60 HA GLU 8 HA GLU 8 0.502 0.191 4.745 61 HB2 GLU 8 HB2 GLU 8 -1.109 1.797 2.801 62 HB3 GLU 8 HB1 GLU 8 -1.835 1.458 4.372 63 HG2 GLU 8 HG2 GLU 8 0.994 2.366 4.408 64 HG3 GLU 8 HG1 GLU 8 -0.206 3.571 3.940 65 H GLU 9 HN GLU 9 -1.144 -1.082 1.950 66 HA GLU 9 HA GLU 9 -3.205 -2.498 3.498 67 HB2 GLU 9 HB2 GLU 9 -2.325 -2.235 0.635 68 HB3 GLU 9 HB1 GLU 9 -3.409 -3.556 1.079 69 HG2 GLU 9 HG2 GLU 9 -5.103 -2.076 1.813 70 HG3 GLU 9 HG1 GLU 9 -3.989 -0.709 1.894 71 H PHE 10 HN PHE 10 0.040 -3.057 2.428 72 HA PHE 10 HA PHE 10 -0.185 -6.000 2.813 73 HB2 PHE 10 HB2 PHE 10 1.113 -4.460 0.987 74 HB3 PHE 10 HB1 PHE 10 2.395 -4.668 2.180 75 HD1 PHE 10 HD1 PHE 10 3.156 -6.953 2.823 76 HD2 PHE 10 HD2 PHE 10 0.341 -6.301 -0.356 77 HE1 PHE 10 HE1 PHE 10 3.565 -9.253 1.990 78 HE2 PHE 10 HE2 PHE 10 0.750 -8.601 -1.189 79 HZ PHE 10 HZ PHE 10 2.362 -10.076 -0.016 80 H LEU 11 HN LEU 11 0.643 -3.165 4.531 81 HA LEU 11 HA LEU 11 2.231 -4.762 6.520 82 HB2 LEU 11 HB2 LEU 11 2.565 -2.180 5.214 83 HB3 LEU 11 HB1 LEU 11 2.608 -2.019 6.971 84 HG LEU 11 HG LEU 11 4.323 -3.769 7.111 85 HD11 LEU 11 HD11 LEU 11 3.787 -5.193 5.275 86 HD12 LEU 11 HD12 LEU 11 5.359 -4.495 4.880 87 HD13 LEU 11 HD13 LEU 11 3.897 -3.867 4.118 88 HD21 LEU 11 HD21 LEU 11 5.049 -1.431 6.796 89 HD22 LEU 11 HD22 LEU 11 4.975 -1.639 5.047 90 HD23 LEU 11 HD23 LEU 11 6.158 -2.542 5.994 91 HN1 NH2 12 HN1 NH2 12 -0.866 -3.912 6.138 92 HN2 NH2 12 HN2 NH2 12 -1.280 -3.413 7.708 Start of MODEL 43 1 H1 ACE 1 HA2 ACE 1 0.922 7.187 -3.956 2 H2 ACE 1 HA3 ACE 1 -0.421 7.514 -2.860 3 H3 ACE 1 HA1 ACE 1 -0.614 7.778 -4.593 4 H LEU 2 HN LEU 2 0.020 5.621 -5.880 5 HA LEU 2 HA LEU 2 -1.899 3.604 -5.056 6 HB2 LEU 2 HB2 LEU 2 -0.445 4.418 -7.363 7 HB3 LEU 2 HB1 LEU 2 -0.047 2.724 -7.079 8 HG LEU 2 HG LEU 2 -2.834 2.983 -6.629 9 HD11 LEU 2 HD11 LEU 2 -3.396 3.728 -9.052 10 HD12 LEU 2 HD12 LEU 2 -1.808 4.497 -9.028 11 HD13 LEU 2 HD13 LEU 2 -3.042 4.984 -7.865 12 HD21 LEU 2 HD21 LEU 2 -2.973 1.357 -8.393 13 HD22 LEU 2 HD22 LEU 2 -1.454 1.051 -7.550 14 HD23 LEU 2 HD23 LEU 2 -1.449 1.900 -9.097 15 H VAL 3 HN VAL 3 1.656 3.755 -5.239 16 HA VAL 3 HA VAL 3 2.097 1.087 -4.207 17 HB VAL 3 HB VAL 3 3.720 3.620 -4.508 18 HG11 VAL 3 HG11 VAL 3 5.641 1.820 -4.035 19 HG12 VAL 3 HG12 VAL 3 4.378 1.109 -3.029 20 HG13 VAL 3 HG13 VAL 3 4.917 2.761 -2.731 21 HG21 VAL 3 HG21 VAL 3 4.932 1.609 -5.921 22 HG22 VAL 3 HG22 VAL 3 3.737 2.714 -6.599 23 HG23 VAL 3 HG23 VAL 3 3.239 1.125 -6.016 24 H GLY 4 HN GLY 4 1.380 4.180 -2.782 25 HA2 GLY 4 HA2 GLY 4 2.331 3.513 -0.106 26 HA3 GLY 4 HA1 GLY 4 1.309 4.891 -0.530 27 H ARG 5 HN ARG 5 -0.852 3.670 -1.719 28 HA ARG 5 HA ARG 5 -2.443 2.812 0.481 29 HB2 ARG 5 HB2 ARG 5 -2.649 3.275 -2.342 30 HB3 ARG 5 HB1 ARG 5 -3.415 1.727 -1.984 31 HG2 ARG 5 HG2 ARG 5 -3.986 4.112 -0.247 32 HG3 ARG 5 HG1 ARG 5 -4.828 3.926 -1.784 33 HD2 ARG 5 HD2 ARG 5 -5.220 1.447 -0.881 34 HD3 ARG 5 HD1 ARG 5 -5.020 2.249 0.690 35 HE ARG 5 HE ARG 5 -6.769 3.723 -1.121 36 HH11 ARG 5 HH11 ARG 5 -7.027 0.649 0.173 37 HH12 ARG 5 HH12 ARG 5 -8.456 0.961 1.100 38 HH21 ARG 5 HH21 ARG 5 -8.405 4.379 0.524 39 HH22 ARG 5 HH22 ARG 5 -9.237 3.072 1.299 40 H GLN 6 HN GLN 6 -0.856 0.919 -2.107 41 HA GLN 6 HA GLN 6 -1.654 -1.669 -1.212 42 HB2 GLN 6 HB2 GLN 6 -0.057 -0.472 -3.209 43 HB3 GLN 6 HB1 GLN 6 1.005 -1.600 -2.363 44 HG2 GLN 6 HG2 GLN 6 -0.566 -3.422 -2.713 45 HG3 GLN 6 HG1 GLN 6 -1.744 -2.317 -3.421 46 HE21 GLN 6 HE21 GLN 6 -0.686 -4.583 -4.868 47 HE22 GLN 6 HE22 GLN 6 0.229 -3.988 -6.169 48 H LEU 7 HN LEU 7 1.465 0.039 -0.661 49 HA LEU 7 HA LEU 7 2.675 -1.777 1.093 50 HB2 LEU 7 HB2 LEU 7 2.883 0.988 0.325 51 HB3 LEU 7 HB1 LEU 7 3.116 0.866 2.069 52 HG LEU 7 HG LEU 7 5.258 0.601 0.871 53 HD11 LEU 7 HD11 LEU 7 5.553 -0.622 2.770 54 HD12 LEU 7 HD12 LEU 7 5.474 -2.003 1.676 55 HD13 LEU 7 HD13 LEU 7 4.034 -1.494 2.558 56 HD21 LEU 7 HD21 LEU 7 4.892 -2.018 -0.213 57 HD22 LEU 7 HD22 LEU 7 5.313 -0.536 -1.073 58 HD23 LEU 7 HD23 LEU 7 3.620 -0.983 -0.863 59 H GLU 8 HN GLU 8 0.384 0.843 1.916 60 HA GLU 8 HA GLU 8 0.286 0.316 4.733 61 HB2 GLU 8 HB2 GLU 8 -1.610 1.571 2.725 62 HB3 GLU 8 HB1 GLU 8 -1.922 1.579 4.462 63 HG2 GLU 8 HG2 GLU 8 0.792 2.455 3.700 64 HG3 GLU 8 HG1 GLU 8 -0.505 3.517 3.149 65 H GLU 9 HN GLU 9 -1.207 -1.154 1.944 66 HA GLU 9 HA GLU 9 -3.193 -2.651 3.538 67 HB2 GLU 9 HB2 GLU 9 -3.116 -1.697 1.001 68 HB3 GLU 9 HB1 GLU 9 -2.551 -3.343 0.713 69 HG2 GLU 9 HG2 GLU 9 -4.769 -3.425 2.540 70 HG3 GLU 9 HG1 GLU 9 -5.224 -2.477 1.122 71 H PHE 10 HN PHE 10 0.075 -3.010 2.511 72 HA PHE 10 HA PHE 10 -0.003 -5.974 2.820 73 HB2 PHE 10 HB2 PHE 10 1.605 -3.952 1.412 74 HB3 PHE 10 HB1 PHE 10 2.579 -5.197 2.191 75 HD1 PHE 10 HD2 PHE 10 -0.206 -4.617 -0.201 76 HD2 PHE 10 HD1 PHE 10 2.624 -7.443 1.369 77 HE1 PHE 10 HE2 PHE 10 -0.787 -6.207 -2.013 78 HE2 PHE 10 HE1 PHE 10 2.043 -9.033 -0.443 79 HZ PHE 10 HZ PHE 10 0.336 -8.415 -2.134 80 H LEU 11 HN LEU 11 0.664 -3.146 4.617 81 HA LEU 11 HA LEU 11 2.865 -4.027 6.238 82 HB2 LEU 11 HB2 LEU 11 2.292 -2.136 7.569 83 HB3 LEU 11 HB1 LEU 11 1.789 -1.702 5.936 84 HG LEU 11 HG LEU 11 -0.511 -2.727 6.635 85 HD11 LEU 11 HD11 LEU 11 -0.775 -3.351 8.785 86 HD12 LEU 11 HD12 LEU 11 -0.138 -1.810 9.357 87 HD13 LEU 11 HD13 LEU 11 0.962 -3.142 9.002 88 HD21 LEU 11 HD21 LEU 11 0.486 -0.176 6.524 89 HD22 LEU 11 HD22 LEU 11 -0.097 -0.248 8.186 90 HD23 LEU 11 HD23 LEU 11 -1.202 -0.565 6.851 91 HN1 NH2 12 HN1 NH2 12 2.873 -5.399 8.072 92 HN2 NH2 12 HN2 NH2 12 1.486 -6.124 8.728 Start of MODEL 44 1 H1 ACE 1 HA2 ACE 1 -1.069 7.713 -3.798 2 H2 ACE 1 HA3 ACE 1 0.246 7.369 -4.922 3 H3 ACE 1 HA1 ACE 1 0.516 7.241 -3.184 4 H LEU 2 HN LEU 2 -0.138 5.457 -5.940 5 HA LEU 2 HA LEU 2 -1.889 3.413 -4.887 6 HB2 LEU 2 HB2 LEU 2 -0.594 4.115 -7.304 7 HB3 LEU 2 HB1 LEU 2 -0.031 2.491 -6.909 8 HG LEU 2 HG LEU 2 -2.079 2.352 -8.242 9 HD11 LEU 2 HD11 LEU 2 -2.005 1.484 -5.401 10 HD12 LEU 2 HD12 LEU 2 -2.162 0.519 -6.867 11 HD13 LEU 2 HD13 LEU 2 -3.565 1.363 -6.214 12 HD21 LEU 2 HD21 LEU 2 -3.133 4.186 -6.083 13 HD22 LEU 2 HD22 LEU 2 -4.215 3.220 -7.086 14 HD23 LEU 2 HD23 LEU 2 -3.165 4.425 -7.830 15 H VAL 3 HN VAL 3 1.623 3.871 -4.971 16 HA VAL 3 HA VAL 3 2.296 1.246 -3.943 17 HB VAL 3 HB VAL 3 3.859 2.704 -5.165 18 HG11 VAL 3 HG11 VAL 3 4.298 4.870 -4.583 19 HG12 VAL 3 HG12 VAL 3 4.249 4.518 -2.855 20 HG13 VAL 3 HG13 VAL 3 2.748 4.746 -3.752 21 HG21 VAL 3 HG21 VAL 3 5.638 1.922 -3.981 22 HG22 VAL 3 HG22 VAL 3 4.424 1.232 -2.905 23 HG23 VAL 3 HG23 VAL 3 5.157 2.789 -2.522 24 H GLY 4 HN GLY 4 1.280 4.275 -2.527 25 HA2 GLY 4 HA2 GLY 4 2.130 3.616 0.184 26 HA3 GLY 4 HA1 GLY 4 1.060 4.946 -0.272 27 H ARG 5 HN ARG 5 -0.969 3.616 -1.592 28 HA ARG 5 HA ARG 5 -2.580 2.617 0.560 29 HB2 ARG 5 HB2 ARG 5 -3.531 3.630 -1.425 30 HB3 ARG 5 HB1 ARG 5 -2.760 2.430 -2.462 31 HG2 ARG 5 HG2 ARG 5 -4.466 0.991 -2.169 32 HG3 ARG 5 HG1 ARG 5 -4.333 1.122 -0.415 33 HD2 ARG 5 HD2 ARG 5 -5.500 3.526 -1.624 34 HD3 ARG 5 HD1 ARG 5 -6.466 2.066 -1.919 35 HE ARG 5 HE ARG 5 -6.329 1.650 0.570 36 HH11 ARG 5 HH11 ARG 5 -6.776 4.689 -0.822 37 HH12 ARG 5 HH12 ARG 5 -6.680 5.571 0.665 38 HH21 ARG 5 HH21 ARG 5 -5.731 2.815 2.543 39 HH22 ARG 5 HH22 ARG 5 -6.087 4.510 2.572 40 H GLN 6 HN GLN 6 -0.825 0.955 -2.073 41 HA GLN 6 HA GLN 6 -1.624 -1.711 -1.340 42 HB2 GLN 6 HB2 GLN 6 0.674 -0.497 -2.894 43 HB3 GLN 6 HB1 GLN 6 0.451 -2.243 -2.754 44 HG2 GLN 6 HG2 GLN 6 -1.757 -2.092 -3.761 45 HG3 GLN 6 HG1 GLN 6 -1.662 -0.332 -3.788 46 HE21 GLN 6 HE21 GLN 6 1.443 -1.323 -4.489 47 HE22 GLN 6 HE22 GLN 6 1.341 -1.370 -6.180 48 H LEU 7 HN LEU 7 1.565 -0.097 -0.882 49 HA LEU 7 HA LEU 7 2.735 -2.013 0.810 50 HB2 LEU 7 HB2 LEU 7 3.994 -0.161 -0.055 51 HB3 LEU 7 HB1 LEU 7 2.902 1.010 0.686 52 HG LEU 7 HG LEU 7 3.621 0.324 2.917 53 HD11 LEU 7 HD11 LEU 7 5.192 -1.420 3.306 54 HD12 LEU 7 HD12 LEU 7 5.626 -1.514 1.600 55 HD13 LEU 7 HD13 LEU 7 4.049 -2.090 2.141 56 HD21 LEU 7 HD21 LEU 7 6.287 0.628 2.282 57 HD22 LEU 7 HD22 LEU 7 5.138 1.954 2.463 58 HD23 LEU 7 HD23 LEU 7 5.488 1.302 0.862 59 H GLU 8 HN GLU 8 0.726 0.798 1.726 60 HA GLU 8 HA GLU 8 0.712 0.270 4.549 61 HB2 GLU 8 HB2 GLU 8 0.115 2.436 3.656 62 HB3 GLU 8 HB1 GLU 8 -1.144 1.728 2.642 63 HG2 GLU 8 HG2 GLU 8 -1.593 0.958 5.377 64 HG3 GLU 8 HG1 GLU 8 -1.413 2.711 5.287 65 H GLU 9 HN GLU 9 -1.017 -1.050 1.831 66 HA GLU 9 HA GLU 9 -3.142 -2.286 3.447 67 HB2 GLU 9 HB2 GLU 9 -3.680 -1.615 1.214 68 HB3 GLU 9 HB1 GLU 9 -2.234 -2.385 0.560 69 HG2 GLU 9 HG2 GLU 9 -4.134 -4.137 2.039 70 HG3 GLU 9 HG1 GLU 9 -4.653 -3.555 0.457 71 H PHE 10 HN PHE 10 0.069 -3.048 2.402 72 HA PHE 10 HA PHE 10 -0.285 -5.957 2.922 73 HB2 PHE 10 HB2 PHE 10 1.876 -4.180 1.771 74 HB3 PHE 10 HB1 PHE 10 2.175 -5.880 2.137 75 HD1 PHE 10 HD1 PHE 10 0.136 -7.481 1.299 76 HD2 PHE 10 HD2 PHE 10 1.253 -3.704 -0.417 77 HE1 PHE 10 HE1 PHE 10 -0.940 -8.133 -0.838 78 HE2 PHE 10 HE2 PHE 10 0.176 -4.357 -2.554 79 HZ PHE 10 HZ PHE 10 -0.919 -6.572 -2.765 80 H LEU 11 HN LEU 11 0.673 -3.079 4.506 81 HA LEU 11 HA LEU 11 1.885 -4.694 6.725 82 HB2 LEU 11 HB2 LEU 11 3.178 -2.910 4.970 83 HB3 LEU 11 HB1 LEU 11 2.983 -2.016 6.479 84 HG LEU 11 HG LEU 11 3.819 -4.287 7.555 85 HD11 LEU 11 HD11 LEU 11 5.040 -4.351 4.778 86 HD12 LEU 11 HD12 LEU 11 3.848 -5.497 5.391 87 HD13 LEU 11 HD13 LEU 11 5.454 -5.424 6.115 88 HD21 LEU 11 HD21 LEU 11 5.858 -3.234 7.857 89 HD22 LEU 11 HD22 LEU 11 4.912 -1.872 7.256 90 HD23 LEU 11 HD23 LEU 11 5.979 -2.754 6.165 91 HN1 NH2 12 HN1 NH2 12 -0.598 -4.295 7.350 92 HN2 NH2 12 HN2 NH2 12 -0.912 -2.871 8.218 Start of MODEL 45 1 H1 ACE 1 HA2 ACE 1 -0.971 7.704 -4.149 2 H2 ACE 1 HA3 ACE 1 0.408 7.237 -5.147 3 H3 ACE 1 HA1 ACE 1 0.547 7.225 -3.389 4 H LEU 2 HN LEU 2 -0.122 5.317 -6.106 5 HA LEU 2 HA LEU 2 -1.923 3.386 -4.910 6 HB2 LEU 2 HB2 LEU 2 -0.962 3.985 -7.416 7 HB3 LEU 2 HB1 LEU 2 -0.066 2.513 -7.037 8 HG LEU 2 HG LEU 2 -3.007 2.578 -6.477 9 HD11 LEU 2 HD11 LEU 2 -2.360 1.516 -9.118 10 HD12 LEU 2 HD12 LEU 2 -2.036 3.246 -9.004 11 HD13 LEU 2 HD13 LEU 2 -3.647 2.626 -8.644 12 HD21 LEU 2 HD21 LEU 2 -2.372 0.477 -5.910 13 HD22 LEU 2 HD22 LEU 2 -0.825 0.638 -6.743 14 HD23 LEU 2 HD23 LEU 2 -2.267 0.174 -7.645 15 H VAL 3 HN VAL 3 1.599 3.688 -5.178 16 HA VAL 3 HA VAL 3 2.181 1.069 -4.064 17 HB VAL 3 HB VAL 3 3.949 3.523 -3.965 18 HG11 VAL 3 HG11 VAL 3 4.256 0.634 -3.698 19 HG12 VAL 3 HG12 VAL 3 5.390 1.921 -3.288 20 HG13 VAL 3 HG13 VAL 3 5.324 1.294 -4.935 21 HG21 VAL 3 HG21 VAL 3 3.422 3.761 -6.186 22 HG22 VAL 3 HG22 VAL 3 2.818 2.110 -6.324 23 HG23 VAL 3 HG23 VAL 3 4.554 2.421 -6.373 24 H GLY 4 HN GLY 4 1.422 4.222 -2.758 25 HA2 GLY 4 HA2 GLY 4 2.411 3.658 -0.072 26 HA3 GLY 4 HA1 GLY 4 1.384 5.019 -0.533 27 H ARG 5 HN ARG 5 -0.807 3.807 -1.617 28 HA ARG 5 HA ARG 5 -2.330 2.977 0.653 29 HB2 ARG 5 HB2 ARG 5 -2.662 3.535 -2.119 30 HB3 ARG 5 HB1 ARG 5 -3.378 1.948 -1.830 31 HG2 ARG 5 HG2 ARG 5 -5.166 2.935 -0.890 32 HG3 ARG 5 HG1 ARG 5 -4.119 3.635 0.346 33 HD2 ARG 5 HD2 ARG 5 -3.767 5.113 -2.099 34 HD3 ARG 5 HD1 ARG 5 -5.497 5.026 -1.712 35 HE ARG 5 HE ARG 5 -4.622 5.644 0.706 36 HH11 ARG 5 HH11 ARG 5 -1.854 6.220 -0.341 37 HH12 ARG 5 HH12 ARG 5 -1.923 7.931 -0.602 38 HH21 ARG 5 HH21 ARG 5 -5.386 8.075 -0.486 39 HH22 ARG 5 HH22 ARG 5 -3.924 8.982 -0.682 40 H GLN 6 HN GLN 6 -0.862 1.098 -2.007 41 HA GLN 6 HA GLN 6 -1.675 -1.496 -1.173 42 HB2 GLN 6 HB2 GLN 6 -0.660 -0.874 -3.356 43 HB3 GLN 6 HB1 GLN 6 0.876 -0.575 -2.542 44 HG2 GLN 6 HG2 GLN 6 1.052 -2.787 -3.405 45 HG3 GLN 6 HG1 GLN 6 0.713 -2.988 -1.685 46 HE21 GLN 6 HE21 GLN 6 0.052 -5.035 -3.588 47 HE22 GLN 6 HE22 GLN 6 -1.638 -5.162 -3.666 48 H LEU 7 HN LEU 7 1.331 0.325 -0.442 49 HA LEU 7 HA LEU 7 2.596 -1.596 1.192 50 HB2 LEU 7 HB2 LEU 7 2.856 1.128 0.464 51 HB3 LEU 7 HB1 LEU 7 2.912 1.086 2.225 52 HG LEU 7 HG LEU 7 4.502 -0.926 0.671 53 HD11 LEU 7 HD11 LEU 7 5.599 1.798 1.373 54 HD12 LEU 7 HD12 LEU 7 4.902 1.464 -0.212 55 HD13 LEU 7 HD13 LEU 7 6.316 0.564 0.336 56 HD21 LEU 7 HD21 LEU 7 5.805 0.277 2.929 57 HD22 LEU 7 HD22 LEU 7 5.237 -1.383 2.751 58 HD23 LEU 7 HD23 LEU 7 4.156 -0.144 3.390 59 H GLU 8 HN GLU 8 0.198 0.893 2.111 60 HA GLU 8 HA GLU 8 0.161 0.250 4.914 61 HB2 GLU 8 HB2 GLU 8 -0.700 2.338 3.831 62 HB3 GLU 8 HB1 GLU 8 -2.009 1.393 3.117 63 HG2 GLU 8 HG2 GLU 8 -1.898 0.811 5.921 64 HG3 GLU 8 HG1 GLU 8 -1.915 2.563 5.714 65 H GLU 9 HN GLU 9 -1.347 -1.123 2.074 66 HA GLU 9 HA GLU 9 -3.173 -2.821 3.683 67 HB2 GLU 9 HB2 GLU 9 -2.598 -2.498 0.720 68 HB3 GLU 9 HB1 GLU 9 -3.814 -3.603 1.363 69 HG2 GLU 9 HG2 GLU 9 -3.777 -0.636 1.969 70 HG3 GLU 9 HG1 GLU 9 -4.716 -1.348 0.657 71 H PHE 10 HN PHE 10 0.025 -2.879 2.545 72 HA PHE 10 HA PHE 10 0.145 -5.849 2.390 73 HB2 PHE 10 HB2 PHE 10 1.243 -4.758 0.594 74 HB3 PHE 10 HB1 PHE 10 1.931 -3.527 1.652 75 HD1 PHE 10 HD1 PHE 10 2.192 -7.017 0.493 76 HD2 PHE 10 HD2 PHE 10 3.898 -3.986 3.013 77 HE1 PHE 10 HE1 PHE 10 4.237 -8.395 0.767 78 HE2 PHE 10 HE2 PHE 10 5.943 -5.363 3.285 79 HZ PHE 10 HZ PHE 10 6.112 -7.568 2.162 80 H LEU 11 HN LEU 11 0.730 -3.237 4.561 81 HA LEU 11 HA LEU 11 2.238 -5.096 6.374 82 HB2 LEU 11 HB2 LEU 11 2.801 -2.352 5.385 83 HB3 LEU 11 HB1 LEU 11 3.126 -2.634 7.096 84 HG LEU 11 HG LEU 11 4.138 -4.440 4.886 85 HD11 LEU 11 HD11 LEU 11 5.355 -2.504 4.458 86 HD12 LEU 11 HD12 LEU 11 6.370 -3.272 5.678 87 HD13 LEU 11 HD13 LEU 11 5.280 -1.963 6.136 88 HD21 LEU 11 HD21 LEU 11 5.527 -5.386 6.615 89 HD22 LEU 11 HD22 LEU 11 3.880 -5.338 7.245 90 HD23 LEU 11 HD23 LEU 11 5.055 -4.128 7.758 91 HN1 NH2 12 HN1 NH2 12 1.059 -5.397 8.284 92 HN2 NH2 12 HN2 NH2 12 -0.043 -4.288 8.942 Start of MODEL 46 1 H1 ACE 1 HA2 ACE 1 -0.118 7.343 -4.716 2 H2 ACE 1 HA3 ACE 1 0.158 7.136 -2.986 3 H3 ACE 1 HA1 ACE 1 -1.430 7.632 -3.572 4 H LEU 2 HN LEU 2 -0.303 5.416 -5.754 5 HA LEU 2 HA LEU 2 -2.102 3.340 -4.763 6 HB2 LEU 2 HB2 LEU 2 -1.841 3.940 -7.150 7 HB3 LEU 2 HB1 LEU 2 -0.149 3.449 -7.087 8 HG LEU 2 HG LEU 2 -0.705 1.164 -6.796 9 HD11 LEU 2 HD11 LEU 2 -3.371 2.260 -5.934 10 HD12 LEU 2 HD12 LEU 2 -2.330 1.100 -5.111 11 HD13 LEU 2 HD13 LEU 2 -3.257 0.601 -6.526 12 HD21 LEU 2 HD21 LEU 2 -2.555 0.805 -8.573 13 HD22 LEU 2 HD22 LEU 2 -1.105 1.675 -9.072 14 HD23 LEU 2 HD23 LEU 2 -2.583 2.563 -8.701 15 H VAL 3 HN VAL 3 1.424 3.557 -5.368 16 HA VAL 3 HA VAL 3 1.991 0.961 -4.208 17 HB VAL 3 HB VAL 3 4.346 1.952 -4.190 18 HG11 VAL 3 HG11 VAL 3 3.936 2.536 -6.860 19 HG12 VAL 3 HG12 VAL 3 2.543 1.529 -6.470 20 HG13 VAL 3 HG13 VAL 3 4.174 0.916 -6.200 21 HG21 VAL 3 HG21 VAL 3 3.314 4.250 -5.775 22 HG22 VAL 3 HG22 VAL 3 4.716 4.157 -4.709 23 HG23 VAL 3 HG23 VAL 3 3.101 4.345 -4.025 24 H GLY 4 HN GLY 4 1.412 4.144 -2.949 25 HA2 GLY 4 HA2 GLY 4 2.668 3.704 -0.353 26 HA3 GLY 4 HA1 GLY 4 1.564 5.023 -0.762 27 H ARG 5 HN ARG 5 -0.696 3.762 -1.576 28 HA ARG 5 HA ARG 5 -1.904 2.855 0.875 29 HB2 ARG 5 HB2 ARG 5 -2.913 3.917 -1.284 30 HB3 ARG 5 HB1 ARG 5 -2.913 2.269 -1.914 31 HG2 ARG 5 HG2 ARG 5 -5.044 2.454 -0.934 32 HG3 ARG 5 HG1 ARG 5 -4.095 1.658 0.323 33 HD2 ARG 5 HD2 ARG 5 -4.642 3.353 1.725 34 HD3 ARG 5 HD1 ARG 5 -3.729 4.457 0.677 35 HE ARG 5 HE ARG 5 -6.315 3.844 -0.462 36 HH11 ARG 5 HH11 ARG 5 -6.345 4.808 2.573 37 HH12 ARG 5 HH12 ARG 5 -6.779 6.465 2.317 38 HH21 ARG 5 HH21 ARG 5 -6.151 6.375 -1.092 39 HH22 ARG 5 HH22 ARG 5 -6.668 7.351 0.241 40 H GLN 6 HN GLN 6 -0.446 1.237 -1.902 41 HA GLN 6 HA GLN 6 -1.266 -1.444 -1.377 42 HB2 GLN 6 HB2 GLN 6 0.026 -0.307 -3.356 43 HB3 GLN 6 HB1 GLN 6 1.466 -0.654 -2.394 44 HG2 GLN 6 HG2 GLN 6 -0.390 -2.929 -2.613 45 HG3 GLN 6 HG1 GLN 6 0.295 -2.415 -4.157 46 HE21 GLN 6 HE21 GLN 6 1.905 -4.022 -4.468 47 HE22 GLN 6 HE22 GLN 6 3.170 -4.308 -3.374 48 H LEU 7 HN LEU 7 1.805 0.199 -0.491 49 HA LEU 7 HA LEU 7 2.881 -1.798 1.173 50 HB2 LEU 7 HB2 LEU 7 3.600 0.679 0.385 51 HB3 LEU 7 HB1 LEU 7 3.060 1.064 2.020 52 HG LEU 7 HG LEU 7 4.543 -0.820 2.846 53 HD11 LEU 7 HD11 LEU 7 6.030 -0.597 0.256 54 HD12 LEU 7 HD12 LEU 7 4.644 -1.687 0.335 55 HD13 LEU 7 HD13 LEU 7 6.012 -1.917 1.426 56 HD21 LEU 7 HD21 LEU 7 5.212 1.831 1.968 57 HD22 LEU 7 HD22 LEU 7 6.604 0.780 1.703 58 HD23 LEU 7 HD23 LEU 7 5.897 0.918 3.313 59 H GLU 8 HN GLU 8 0.563 0.784 1.960 60 HA GLU 8 HA GLU 8 0.285 0.119 4.755 61 HB2 GLU 8 HB2 GLU 8 -0.317 2.275 3.581 62 HB3 GLU 8 HB1 GLU 8 -1.680 1.429 2.846 63 HG2 GLU 8 HG2 GLU 8 -1.832 0.827 5.588 64 HG3 GLU 8 HG1 GLU 8 -1.456 2.550 5.506 65 H GLU 9 HN GLU 9 -1.089 -1.107 1.780 66 HA GLU 9 HA GLU 9 -3.290 -2.546 3.084 67 HB2 GLU 9 HB2 GLU 9 -2.074 -2.338 0.333 68 HB3 GLU 9 HB1 GLU 9 -3.249 -3.607 0.679 69 HG2 GLU 9 HG2 GLU 9 -4.466 -1.400 1.778 70 HG3 GLU 9 HG1 GLU 9 -3.661 -0.712 0.367 71 H PHE 10 HN PHE 10 0.050 -3.079 2.328 72 HA PHE 10 HA PHE 10 -0.174 -6.011 2.788 73 HB2 PHE 10 HB2 PHE 10 1.598 -4.131 1.406 74 HB3 PHE 10 HB1 PHE 10 2.487 -5.313 2.368 75 HD1 PHE 10 HD1 PHE 10 -0.856 -5.947 0.905 76 HD2 PHE 10 HD2 PHE 10 3.375 -6.595 0.523 77 HE1 PHE 10 HE1 PHE 10 -1.277 -7.690 -0.810 78 HE2 PHE 10 HE2 PHE 10 2.952 -8.335 -1.193 79 HZ PHE 10 HZ PHE 10 0.627 -8.883 -1.859 80 H LEU 11 HN LEU 11 0.426 -3.120 4.487 81 HA LEU 11 HA LEU 11 2.415 -4.002 6.379 82 HB2 LEU 11 HB2 LEU 11 0.917 -1.696 5.747 83 HB3 LEU 11 HB1 LEU 11 0.501 -2.084 7.417 84 HG LEU 11 HG LEU 11 3.083 -2.408 7.710 85 HD11 LEU 11 HD11 LEU 11 4.326 -0.788 6.218 86 HD12 LEU 11 HD12 LEU 11 2.883 -0.709 5.208 87 HD13 LEU 11 HD13 LEU 11 3.746 -2.235 5.395 88 HD21 LEU 11 HD21 LEU 11 1.291 -0.172 7.950 89 HD22 LEU 11 HD22 LEU 11 2.889 0.422 7.498 90 HD23 LEU 11 HD23 LEU 11 2.692 -0.565 8.946 91 HN1 NH2 12 HN1 NH2 12 1.209 -6.283 6.616 92 HN2 NH2 12 HN2 NH2 12 0.093 -6.388 7.890 Start of MODEL 47 1 H1 ACE 1 HA2 ACE 1 -0.650 7.907 -4.169 2 H2 ACE 1 HA3 ACE 1 0.858 7.221 -3.564 3 H3 ACE 1 HA1 ACE 1 -0.462 7.572 -2.448 4 H LEU 2 HN LEU 2 -0.186 5.788 -5.557 5 HA LEU 2 HA LEU 2 -2.131 3.800 -4.664 6 HB2 LEU 2 HB2 LEU 2 -1.467 4.764 -7.051 7 HB3 LEU 2 HB1 LEU 2 -0.285 3.455 -7.008 8 HG LEU 2 HG LEU 2 -2.023 1.801 -6.721 9 HD11 LEU 2 HD11 LEU 2 -3.643 2.720 -5.318 10 HD12 LEU 2 HD12 LEU 2 -4.470 2.774 -6.875 11 HD13 LEU 2 HD13 LEU 2 -3.718 4.231 -6.225 12 HD21 LEU 2 HD21 LEU 2 -3.402 3.455 -8.751 13 HD22 LEU 2 HD22 LEU 2 -2.704 1.843 -8.900 14 HD23 LEU 2 HD23 LEU 2 -1.668 3.266 -9.001 15 H VAL 3 HN VAL 3 1.361 3.737 -5.434 16 HA VAL 3 HA VAL 3 1.794 1.033 -4.554 17 HB VAL 3 HB VAL 3 3.601 3.474 -4.725 18 HG11 VAL 3 HG11 VAL 3 5.184 1.257 -5.106 19 HG12 VAL 3 HG12 VAL 3 4.081 0.702 -3.848 20 HG13 VAL 3 HG13 VAL 3 5.056 2.149 -3.590 21 HG21 VAL 3 HG21 VAL 3 3.752 1.228 -6.665 22 HG22 VAL 3 HG22 VAL 3 3.899 2.964 -6.940 23 HG23 VAL 3 HG23 VAL 3 2.305 2.232 -6.759 24 H GLY 4 HN GLY 4 1.534 4.120 -2.951 25 HA2 GLY 4 HA2 GLY 4 2.661 3.291 -0.407 26 HA3 GLY 4 HA1 GLY 4 1.657 4.723 -0.674 27 H ARG 5 HN ARG 5 -0.612 3.584 -1.765 28 HA ARG 5 HA ARG 5 -2.079 2.682 0.516 29 HB2 ARG 5 HB2 ARG 5 -3.191 3.713 -1.344 30 HB3 ARG 5 HB1 ARG 5 -2.469 2.583 -2.489 31 HG2 ARG 5 HG2 ARG 5 -3.760 0.817 -0.915 32 HG3 ARG 5 HG1 ARG 5 -4.805 2.217 -0.681 33 HD2 ARG 5 HD2 ARG 5 -4.624 2.402 -3.321 34 HD3 ARG 5 HD1 ARG 5 -4.254 0.671 -3.191 35 HE ARG 5 HE ARG 5 -6.387 0.652 -1.662 36 HH11 ARG 5 HH11 ARG 5 -6.874 0.352 -4.612 37 HH12 ARG 5 HH12 ARG 5 -8.080 1.562 -4.901 38 HH21 ARG 5 HH21 ARG 5 -7.493 3.233 -1.923 39 HH22 ARG 5 HH22 ARG 5 -8.432 3.191 -3.377 40 H GLN 6 HN GLN 6 -0.387 0.990 -2.095 41 HA GLN 6 HA GLN 6 -1.300 -1.669 -1.538 42 HB2 GLN 6 HB2 GLN 6 0.973 -0.316 -2.930 43 HB3 GLN 6 HB1 GLN 6 1.148 -2.037 -2.587 44 HG2 GLN 6 HG2 GLN 6 -1.482 -1.282 -3.687 45 HG3 GLN 6 HG1 GLN 6 -0.128 -1.029 -4.791 46 HE21 GLN 6 HE21 GLN 6 -2.249 -3.408 -3.538 47 HE22 GLN 6 HE22 GLN 6 -1.415 -4.778 -4.094 48 H LEU 7 HN LEU 7 1.646 0.092 -0.496 49 HA LEU 7 HA LEU 7 2.678 -1.955 1.210 50 HB2 LEU 7 HB2 LEU 7 3.521 0.439 0.317 51 HB3 LEU 7 HB1 LEU 7 2.977 0.932 1.920 52 HG LEU 7 HG LEU 7 4.571 -1.556 1.864 53 HD11 LEU 7 HD11 LEU 7 6.367 -0.764 0.764 54 HD12 LEU 7 HD12 LEU 7 6.444 0.605 1.873 55 HD13 LEU 7 HD13 LEU 7 5.485 0.719 0.397 56 HD21 LEU 7 HD21 LEU 7 4.385 0.967 3.511 57 HD22 LEU 7 HD22 LEU 7 5.690 -0.191 3.760 58 HD23 LEU 7 HD23 LEU 7 4.014 -0.687 3.996 59 H GLU 8 HN GLU 8 0.305 0.625 1.758 60 HA GLU 8 HA GLU 8 0.054 0.249 4.608 61 HB2 GLU 8 HB2 GLU 8 -0.707 2.150 2.942 62 HB3 GLU 8 HB1 GLU 8 -2.167 1.171 2.795 63 HG2 GLU 8 HG2 GLU 8 -1.099 1.823 5.526 64 HG3 GLU 8 HG1 GLU 8 -2.036 3.032 4.649 65 H GLU 9 HN GLU 9 -1.268 -1.331 1.782 66 HA GLU 9 HA GLU 9 -3.341 -2.811 3.246 67 HB2 GLU 9 HB2 GLU 9 -3.764 -2.331 0.953 68 HB3 GLU 9 HB1 GLU 9 -2.140 -2.818 0.469 69 HG2 GLU 9 HG2 GLU 9 -2.775 -4.965 0.214 70 HG3 GLU 9 HG1 GLU 9 -3.521 -4.994 1.812 71 H PHE 10 HN PHE 10 0.018 -3.145 2.433 72 HA PHE 10 HA PHE 10 0.043 -6.029 3.185 73 HB2 PHE 10 HB2 PHE 10 1.160 -4.910 1.103 74 HB3 PHE 10 HB1 PHE 10 2.375 -4.353 2.253 75 HD1 PHE 10 HD2 PHE 10 0.814 -7.324 0.702 76 HD2 PHE 10 HD1 PHE 10 3.909 -5.892 3.313 77 HE1 PHE 10 HE2 PHE 10 1.900 -9.552 0.636 78 HE2 PHE 10 HE1 PHE 10 4.997 -8.121 3.247 79 HZ PHE 10 HZ PHE 10 3.992 -9.951 1.907 80 H LEU 11 HN LEU 11 0.407 -2.990 4.597 81 HA LEU 11 HA LEU 11 1.977 -4.160 6.863 82 HB2 LEU 11 HB2 LEU 11 2.903 -2.316 5.005 83 HB3 LEU 11 HB1 LEU 11 2.384 -1.297 6.348 84 HG LEU 11 HG LEU 11 4.716 -1.926 6.682 85 HD11 LEU 11 HD11 LEU 11 3.489 -3.783 8.620 86 HD12 LEU 11 HD12 LEU 11 2.719 -2.200 8.535 87 HD13 LEU 11 HD13 LEU 11 4.437 -2.325 8.906 88 HD21 LEU 11 HD21 LEU 11 3.871 -4.818 6.823 89 HD22 LEU 11 HD22 LEU 11 5.492 -4.153 6.632 90 HD23 LEU 11 HD23 LEU 11 4.352 -4.096 5.288 91 HN1 NH2 12 HN1 NH2 12 -0.911 -3.917 6.769 92 HN2 NH2 12 HN2 NH2 12 -1.380 -2.712 7.869 Start of MODEL 48 1 H1 ACE 1 HA2 ACE 1 -0.842 7.642 -3.277 2 H2 ACE 1 HA3 ACE 1 -0.169 7.543 -4.904 3 H3 ACE 1 HA1 ACE 1 0.831 7.136 -3.510 4 H LEU 2 HN LEU 2 0.049 5.481 -5.883 5 HA LEU 2 HA LEU 2 -1.842 3.471 -4.990 6 HB2 LEU 2 HB2 LEU 2 -0.486 4.227 -7.327 7 HB3 LEU 2 HB1 LEU 2 0.133 2.619 -6.957 8 HG LEU 2 HG LEU 2 -1.810 2.275 -8.305 9 HD11 LEU 2 HD11 LEU 2 -3.054 0.872 -6.913 10 HD12 LEU 2 HD12 LEU 2 -2.990 1.995 -5.556 11 HD13 LEU 2 HD13 LEU 2 -1.563 1.051 -5.988 12 HD21 LEU 2 HD21 LEU 2 -2.769 4.516 -8.108 13 HD22 LEU 2 HD22 LEU 2 -3.179 4.218 -6.419 14 HD23 LEU 2 HD23 LEU 2 -3.995 3.317 -7.697 15 H VAL 3 HN VAL 3 1.707 3.707 -5.083 16 HA VAL 3 HA VAL 3 2.180 1.076 -3.976 17 HB VAL 3 HB VAL 3 3.719 2.652 -5.318 18 HG11 VAL 3 HG11 VAL 3 4.232 3.774 -2.549 19 HG12 VAL 3 HG12 VAL 3 3.311 4.612 -3.798 20 HG13 VAL 3 HG13 VAL 3 5.018 4.255 -4.053 21 HG21 VAL 3 HG21 VAL 3 4.376 0.514 -4.084 22 HG22 VAL 3 HG22 VAL 3 4.928 1.553 -2.771 23 HG23 VAL 3 HG23 VAL 3 5.678 1.669 -4.363 24 H GLY 4 HN GLY 4 1.345 4.178 -2.643 25 HA2 GLY 4 HA2 GLY 4 2.248 3.591 0.071 26 HA3 GLY 4 HA1 GLY 4 1.204 4.934 -0.406 27 H ARG 5 HN ARG 5 -0.906 3.690 -1.608 28 HA ARG 5 HA ARG 5 -2.502 2.763 0.575 29 HB2 ARG 5 HB2 ARG 5 -3.223 3.792 -1.626 30 HB3 ARG 5 HB1 ARG 5 -2.861 2.245 -2.395 31 HG2 ARG 5 HG2 ARG 5 -4.431 1.570 -0.179 32 HG3 ARG 5 HG1 ARG 5 -5.191 3.022 -0.833 33 HD2 ARG 5 HD2 ARG 5 -5.754 1.995 -2.826 34 HD3 ARG 5 HD1 ARG 5 -4.350 0.911 -2.781 35 HE ARG 5 HE ARG 5 -6.631 0.577 -0.873 36 HH11 ARG 5 HH21 ARG 5 -5.594 -0.618 -3.793 37 HH12 ARG 5 HH22 ARG 5 -5.452 -2.268 -3.285 38 HH21 ARG 5 HH11 ARG 5 -5.898 -1.547 0.078 39 HH22 ARG 5 HH12 ARG 5 -5.622 -2.794 -1.092 40 H GLN 6 HN GLN 6 -0.899 0.981 -2.089 41 HA GLN 6 HA GLN 6 -1.713 -1.645 -1.304 42 HB2 GLN 6 HB2 GLN 6 0.251 -0.324 -3.062 43 HB3 GLN 6 HB1 GLN 6 0.776 -1.907 -2.486 44 HG2 GLN 6 HG2 GLN 6 -1.398 -2.867 -3.235 45 HG3 GLN 6 HG1 GLN 6 -1.841 -1.291 -3.891 46 HE21 GLN 6 HE21 GLN 6 -0.297 -4.236 -4.660 47 HE22 GLN 6 HE22 GLN 6 0.492 -3.729 -6.075 48 H LEU 7 HN LEU 7 1.429 -0.005 -0.757 49 HA LEU 7 HA LEU 7 2.666 -1.845 0.933 50 HB2 LEU 7 HB2 LEU 7 3.747 0.166 0.125 51 HB3 LEU 7 HB1 LEU 7 2.586 1.186 0.978 52 HG LEU 7 HG LEU 7 4.058 -0.773 2.652 53 HD11 LEU 7 HD11 LEU 7 6.154 0.001 2.315 54 HD12 LEU 7 HD12 LEU 7 5.607 1.677 2.264 55 HD13 LEU 7 HD13 LEU 7 5.540 0.685 0.808 56 HD21 LEU 7 HD21 LEU 7 3.393 0.671 4.260 57 HD22 LEU 7 HD22 LEU 7 2.458 1.493 3.013 58 HD23 LEU 7 HD23 LEU 7 4.087 2.045 3.401 59 H GLU 8 HN GLU 8 0.542 0.852 1.984 60 HA GLU 8 HA GLU 8 0.484 0.118 4.747 61 HB2 GLU 8 HB2 GLU 8 -1.212 1.724 2.850 62 HB3 GLU 8 HB1 GLU 8 -1.786 1.444 4.495 63 HG2 GLU 8 HG2 GLU 8 0.956 2.172 4.681 64 HG3 GLU 8 HG1 GLU 8 0.187 3.324 3.591 65 H GLU 9 HN GLU 9 -1.156 -1.076 1.924 66 HA GLU 9 HA GLU 9 -3.243 -2.525 3.389 67 HB2 GLU 9 HB2 GLU 9 -4.014 -2.185 1.269 68 HB3 GLU 9 HB1 GLU 9 -2.391 -1.930 0.637 69 HG2 GLU 9 HG2 GLU 9 -3.455 -3.904 -0.399 70 HG3 GLU 9 HG1 GLU 9 -2.036 -4.370 0.540 71 H PHE 10 HN PHE 10 0.035 -3.077 2.315 72 HA PHE 10 HA PHE 10 -0.143 -5.984 2.971 73 HB2 PHE 10 HB2 PHE 10 1.868 -4.220 1.549 74 HB3 PHE 10 HB1 PHE 10 2.180 -5.916 1.913 75 HD1 PHE 10 HD2 PHE 10 -0.478 -7.129 1.515 76 HD2 PHE 10 HD1 PHE 10 1.569 -4.141 -0.793 77 HE1 PHE 10 HE2 PHE 10 -1.762 -7.804 -0.498 78 HE2 PHE 10 HE1 PHE 10 0.286 -4.815 -2.805 79 HZ PHE 10 HZ PHE 10 -1.379 -6.648 -2.658 80 H LEU 11 HN LEU 11 0.478 -3.132 4.547 81 HA LEU 11 HA LEU 11 2.824 -3.168 5.943 82 HB2 LEU 11 HB2 LEU 11 0.483 -1.915 6.202 83 HB3 LEU 11 HB1 LEU 11 0.297 -3.049 7.541 84 HG LEU 11 HG LEU 11 2.903 -2.132 7.832 85 HD11 LEU 11 HD11 LEU 11 1.071 0.170 7.090 86 HD12 LEU 11 HD12 LEU 11 2.461 -0.377 6.152 87 HD13 LEU 11 HD13 LEU 11 2.699 0.327 7.751 88 HD21 LEU 11 HD21 LEU 11 1.906 -2.151 9.869 89 HD22 LEU 11 HD22 LEU 11 0.308 -1.895 9.169 90 HD23 LEU 11 HD23 LEU 11 1.359 -0.517 9.492 91 HN1 NH2 12 HN1 NH2 12 3.902 -5.085 6.598 92 HN2 NH2 12 HN2 NH2 12 3.206 -6.288 7.574 Start of MODEL 49 1 H1 ACE 1 HA2 ACE 1 -1.191 7.435 -2.852 2 H2 ACE 1 HA3 ACE 1 -0.795 7.588 -4.564 3 H3 ACE 1 HA1 ACE 1 0.446 7.095 -3.412 4 H LEU 2 HN LEU 2 -0.202 5.541 -5.709 5 HA LEU 2 HA LEU 2 -2.010 3.380 -4.942 6 HB2 LEU 2 HB2 LEU 2 -0.190 4.108 -7.198 7 HB3 LEU 2 HB1 LEU 2 -0.635 2.410 -7.037 8 HG LEU 2 HG LEU 2 -3.071 3.486 -6.718 9 HD11 LEU 2 HD11 LEU 2 -1.481 5.708 -7.468 10 HD12 LEU 2 HD12 LEU 2 -3.239 5.644 -7.335 11 HD13 LEU 2 HD13 LEU 2 -2.458 5.296 -8.878 12 HD21 LEU 2 HD21 LEU 2 -2.067 1.880 -8.515 13 HD22 LEU 2 HD22 LEU 2 -1.955 3.329 -9.515 14 HD23 LEU 2 HD23 LEU 2 -3.525 2.786 -8.920 15 H VAL 3 HN VAL 3 1.541 3.716 -5.274 16 HA VAL 3 HA VAL 3 2.083 1.063 -4.222 17 HB VAL 3 HB VAL 3 3.529 2.693 -5.671 18 HG11 VAL 3 HG11 VAL 3 4.885 4.264 -4.548 19 HG12 VAL 3 HG12 VAL 3 4.545 3.559 -2.968 20 HG13 VAL 3 HG13 VAL 3 3.300 4.487 -3.804 21 HG21 VAL 3 HG21 VAL 3 4.245 0.468 -4.742 22 HG22 VAL 3 HG22 VAL 3 4.836 1.311 -3.310 23 HG23 VAL 3 HG23 VAL 3 5.564 1.630 -4.884 24 H GLY 4 HN GLY 4 1.383 4.179 -2.865 25 HA2 GLY 4 HA2 GLY 4 2.488 3.654 -0.225 26 HA3 GLY 4 HA1 GLY 4 1.365 4.955 -0.638 27 H ARG 5 HN ARG 5 -0.781 3.620 -1.658 28 HA ARG 5 HA ARG 5 -2.128 2.632 0.682 29 HB2 ARG 5 HB2 ARG 5 -2.609 2.865 -2.260 30 HB3 ARG 5 HB1 ARG 5 -3.677 1.800 -1.347 31 HG2 ARG 5 HG2 ARG 5 -4.382 3.572 0.088 32 HG3 ARG 5 HG1 ARG 5 -3.091 4.634 -0.474 33 HD2 ARG 5 HD2 ARG 5 -4.134 4.587 -2.770 34 HD3 ARG 5 HD1 ARG 5 -5.504 3.700 -2.068 35 HE ARG 5 HE ARG 5 -4.718 6.209 -0.708 36 HH11 ARG 5 HH21 ARG 5 -5.830 7.021 -3.309 37 HH12 ARG 5 HH22 ARG 5 -7.534 7.081 -3.006 38 HH21 ARG 5 HH11 ARG 5 -7.348 5.205 -0.095 39 HH22 ARG 5 HH12 ARG 5 -8.395 6.054 -1.184 40 H GLN 6 HN GLN 6 -0.477 1.060 -2.031 41 HA GLN 6 HA GLN 6 -1.263 -1.637 -1.510 42 HB2 GLN 6 HB2 GLN 6 0.560 -0.133 -3.151 43 HB3 GLN 6 HB1 GLN 6 1.411 -1.526 -2.483 44 HG2 GLN 6 HG2 GLN 6 0.329 -2.125 -4.608 45 HG3 GLN 6 HG1 GLN 6 -0.412 -3.005 -3.270 46 HE21 GLN 6 HE21 GLN 6 -0.864 0.024 -5.178 47 HE22 GLN 6 HE22 GLN 6 -2.558 0.010 -5.071 48 H LEU 7 HN LEU 7 1.756 0.082 -0.557 49 HA LEU 7 HA LEU 7 2.776 -1.981 1.127 50 HB2 LEU 7 HB2 LEU 7 3.609 0.437 0.221 51 HB3 LEU 7 HB1 LEU 7 3.202 0.862 1.884 52 HG LEU 7 HG LEU 7 4.537 -1.482 2.275 53 HD11 LEU 7 HD11 LEU 7 6.513 -0.338 0.483 54 HD12 LEU 7 HD12 LEU 7 5.071 -0.832 -0.405 55 HD13 LEU 7 HD13 LEU 7 5.939 -2.002 0.589 56 HD21 LEU 7 HD21 LEU 7 4.830 0.923 3.227 57 HD22 LEU 7 HD22 LEU 7 6.054 1.106 1.970 58 HD23 LEU 7 HD23 LEU 7 6.237 -0.140 3.207 59 H GLU 8 HN GLU 8 0.779 0.881 1.942 60 HA GLU 8 HA GLU 8 0.519 0.315 4.737 61 HB2 GLU 8 HB2 GLU 8 -0.502 2.119 2.723 62 HB3 GLU 8 HB1 GLU 8 -1.827 1.579 3.756 63 HG2 GLU 8 HG2 GLU 8 -0.488 2.192 5.757 64 HG3 GLU 8 HG1 GLU 8 0.786 2.796 4.699 65 H GLU 9 HN GLU 9 -1.006 -0.945 1.876 66 HA GLU 9 HA GLU 9 -3.202 -2.275 3.326 67 HB2 GLU 9 HB2 GLU 9 -3.721 -1.538 1.138 68 HB3 GLU 9 HB1 GLU 9 -2.177 -2.095 0.492 69 HG2 GLU 9 HG2 GLU 9 -2.849 -4.407 0.690 70 HG3 GLU 9 HG1 GLU 9 -4.314 -3.959 1.564 71 H PHE 10 HN PHE 10 0.071 -2.899 2.432 72 HA PHE 10 HA PHE 10 -0.203 -5.848 2.670 73 HB2 PHE 10 HB2 PHE 10 1.159 -4.615 0.905 74 HB3 PHE 10 HB1 PHE 10 2.245 -4.119 2.201 75 HD1 PHE 10 HD1 PHE 10 0.815 -7.075 0.454 76 HD2 PHE 10 HD2 PHE 10 3.865 -5.610 3.098 77 HE1 PHE 10 HE1 PHE 10 1.994 -9.251 0.298 78 HE2 PHE 10 HE2 PHE 10 5.046 -7.785 2.943 79 HZ PHE 10 HZ PHE 10 4.110 -9.606 1.541 80 H LEU 11 HN LEU 11 0.500 -3.108 4.603 81 HA LEU 11 HA LEU 11 2.223 -4.554 6.520 82 HB2 LEU 11 HB2 LEU 11 2.309 -2.074 5.740 83 HB3 LEU 11 HB1 LEU 11 0.960 -1.832 6.851 84 HG LEU 11 HG LEU 11 2.377 -2.907 8.652 85 HD11 LEU 11 HD11 LEU 11 3.943 -4.073 7.140 86 HD12 LEU 11 HD12 LEU 11 4.810 -2.998 8.236 87 HD13 LEU 11 HD13 LEU 11 4.540 -2.519 6.560 88 HD21 LEU 11 HD21 LEU 11 2.267 -0.303 7.773 89 HD22 LEU 11 HD22 LEU 11 4.004 -0.606 7.780 90 HD23 LEU 11 HD23 LEU 11 3.066 -0.821 9.257 91 HN1 NH2 12 HN1 NH2 12 0.017 -6.080 6.601 92 HN2 NH2 12 HN2 NH2 12 -1.008 -5.705 7.902 Start of MODEL 50 1 H1 ACE 1 HA2 ACE 1 0.078 7.348 -4.719 2 H2 ACE 1 HA3 ACE 1 0.093 7.252 -2.958 3 H3 ACE 1 HA1 ACE 1 -1.402 7.649 -3.807 4 H LEU 2 HN LEU 2 -0.133 5.432 -5.776 5 HA LEU 2 HA LEU 2 -1.856 3.298 -4.777 6 HB2 LEU 2 HB2 LEU 2 -1.644 3.764 -7.159 7 HB3 LEU 2 HB1 LEU 2 0.104 3.536 -7.083 8 HG LEU 2 HG LEU 2 -1.754 1.330 -6.218 9 HD11 LEU 2 HD11 LEU 2 -0.677 1.397 -9.011 10 HD12 LEU 2 HD12 LEU 2 -2.137 2.321 -8.656 11 HD13 LEU 2 HD13 LEU 2 -2.107 0.580 -8.380 12 HD21 LEU 2 HD21 LEU 2 0.278 0.424 -5.811 13 HD22 LEU 2 HD22 LEU 2 1.102 1.739 -6.647 14 HD23 LEU 2 HD23 LEU 2 0.500 0.355 -7.558 15 H VAL 3 HN VAL 3 1.657 3.808 -5.088 16 HA VAL 3 HA VAL 3 2.415 1.208 -4.090 17 HB VAL 3 HB VAL 3 3.785 3.918 -4.172 18 HG11 VAL 3 HG11 VAL 3 4.721 2.259 -2.477 19 HG12 VAL 3 HG12 VAL 3 5.853 2.803 -3.715 20 HG13 VAL 3 HG13 VAL 3 5.102 1.213 -3.846 21 HG21 VAL 3 HG21 VAL 3 3.174 1.898 -6.145 22 HG22 VAL 3 HG22 VAL 3 4.922 2.048 -5.966 23 HG23 VAL 3 HG23 VAL 3 3.952 3.462 -6.374 24 H GLY 4 HN GLY 4 1.472 4.241 -2.620 25 HA2 GLY 4 HA2 GLY 4 2.410 3.558 0.061 26 HA3 GLY 4 HA1 GLY 4 1.355 4.913 -0.356 27 H ARG 5 HN ARG 5 -0.757 3.672 -1.585 28 HA ARG 5 HA ARG 5 -2.289 2.648 0.619 29 HB2 ARG 5 HB2 ARG 5 -3.436 3.706 -1.170 30 HB3 ARG 5 HB1 ARG 5 -2.578 2.762 -2.388 31 HG2 ARG 5 HG2 ARG 5 -3.963 0.956 -2.160 32 HG3 ARG 5 HG1 ARG 5 -4.169 1.205 -0.426 33 HD2 ARG 5 HD2 ARG 5 -5.499 3.362 -1.201 34 HD3 ARG 5 HD1 ARG 5 -5.688 2.434 -2.703 35 HE ARG 5 HE ARG 5 -6.404 1.278 -0.033 36 HH11 ARG 5 HH11 ARG 5 -6.434 0.796 -3.353 37 HH12 ARG 5 HH12 ARG 5 -8.096 0.315 -3.447 38 HH21 ARG 5 HH21 ARG 5 -8.787 1.122 -0.145 39 HH22 ARG 5 HH22 ARG 5 -9.430 0.502 -1.629 40 H GLN 6 HN GLN 6 -0.519 1.102 -2.039 41 HA GLN 6 HA GLN 6 -1.415 -1.584 -1.607 42 HB2 GLN 6 HB2 GLN 6 0.656 -0.103 -3.076 43 HB3 GLN 6 HB1 GLN 6 1.158 -1.730 -2.621 44 HG2 GLN 6 HG2 GLN 6 -1.468 -1.108 -3.997 45 HG3 GLN 6 HG1 GLN 6 -0.009 -1.611 -4.853 46 HE21 GLN 6 HE21 GLN 6 -2.780 -2.775 -3.212 47 HE22 GLN 6 HE22 GLN 6 -2.301 -4.398 -3.071 48 H LEU 7 HN LEU 7 1.651 0.010 -0.580 49 HA LEU 7 HA LEU 7 2.500 -2.175 1.085 50 HB2 LEU 7 HB2 LEU 7 3.278 0.536 0.385 51 HB3 LEU 7 HB1 LEU 7 3.553 0.227 2.099 52 HG LEU 7 HG LEU 7 4.574 -1.437 -0.220 53 HD11 LEU 7 HD11 LEU 7 5.700 0.796 0.484 54 HD12 LEU 7 HD12 LEU 7 6.722 -0.636 0.354 55 HD13 LEU 7 HD13 LEU 7 6.185 -0.076 1.938 56 HD21 LEU 7 HD21 LEU 7 5.778 -2.255 2.179 57 HD22 LEU 7 HD22 LEU 7 4.578 -3.156 1.249 58 HD23 LEU 7 HD23 LEU 7 4.065 -2.102 2.568 59 H GLU 8 HN GLU 8 0.438 0.635 1.659 60 HA GLU 8 HA GLU 8 0.345 0.431 4.534 61 HB2 GLU 8 HB2 GLU 8 -1.132 1.757 2.313 62 HB3 GLU 8 HB1 GLU 8 -1.996 1.603 3.842 63 HG2 GLU 8 HG2 GLU 8 -0.206 2.740 5.027 64 HG3 GLU 8 HG1 GLU 8 0.781 2.785 3.564 65 H GLU 9 HN GLU 9 -1.313 -1.162 1.899 66 HA GLU 9 HA GLU 9 -3.314 -2.415 3.685 67 HB2 GLU 9 HB2 GLU 9 -4.138 -1.839 1.550 68 HB3 GLU 9 HB1 GLU 9 -2.658 -2.356 0.741 69 HG2 GLU 9 HG2 GLU 9 -3.986 -4.519 2.214 70 HG3 GLU 9 HG1 GLU 9 -4.977 -3.848 0.918 71 H PHE 10 HN PHE 10 -0.171 -3.018 2.407 72 HA PHE 10 HA PHE 10 -0.345 -5.944 2.979 73 HB2 PHE 10 HB2 PHE 10 0.735 -4.505 0.918 74 HB3 PHE 10 HB1 PHE 10 2.147 -4.721 1.952 75 HD1 PHE 10 HD1 PHE 10 -0.824 -6.848 1.071 76 HD2 PHE 10 HD2 PHE 10 3.455 -6.525 1.284 77 HE1 PHE 10 HE1 PHE 10 -0.607 -9.192 0.294 78 HE2 PHE 10 HE2 PHE 10 3.671 -8.869 0.506 79 HZ PHE 10 HZ PHE 10 1.639 -10.204 0.012 80 H LEU 11 HN LEU 11 0.548 -3.047 4.476 81 HA LEU 11 HA LEU 11 2.432 -4.489 6.316 82 HB2 LEU 11 HB2 LEU 11 3.011 -2.426 4.661 83 HB3 LEU 11 HB1 LEU 11 2.469 -1.524 6.075 84 HG LEU 11 HG LEU 11 4.068 -3.403 7.243 85 HD11 LEU 11 HD11 LEU 11 5.237 -4.416 5.576 86 HD12 LEU 11 HD12 LEU 11 6.163 -2.915 5.537 87 HD13 LEU 11 HD13 LEU 11 4.835 -3.160 4.404 88 HD21 LEU 11 HD21 LEU 11 5.825 -1.324 6.640 89 HD22 LEU 11 HD22 LEU 11 4.703 -1.365 8.001 90 HD23 LEU 11 HD23 LEU 11 4.232 -0.580 6.494 91 HN1 NH2 12 HN1 NH2 12 -0.332 -2.258 6.058 92 HN2 NH2 12 HN2 NH2 12 -0.697 -2.232 7.716 Start of MODEL 51 1 H1 ACE 1 HA2 ACE 1 -0.792 7.631 -3.301 2 H2 ACE 1 HA3 ACE 1 -0.223 7.535 -4.967 3 H3 ACE 1 HA1 ACE 1 0.860 7.113 -3.642 4 H LEU 2 HN LEU 2 -0.139 5.483 -5.985 5 HA LEU 2 HA LEU 2 -1.962 3.479 -4.967 6 HB2 LEU 2 HB2 LEU 2 0.119 3.314 -7.175 7 HB3 LEU 2 HB1 LEU 2 -1.325 2.313 -7.018 8 HG LEU 2 HG LEU 2 -1.251 5.307 -7.491 9 HD11 LEU 2 HD11 LEU 2 -2.106 4.817 -9.657 10 HD12 LEU 2 HD12 LEU 2 -2.467 3.147 -9.221 11 HD13 LEU 2 HD13 LEU 2 -0.793 3.666 -9.416 12 HD21 LEU 2 HD21 LEU 2 -3.098 4.578 -5.971 13 HD22 LEU 2 HD22 LEU 2 -3.634 3.448 -7.216 14 HD23 LEU 2 HD23 LEU 2 -3.691 5.184 -7.518 15 H VAL 3 HN VAL 3 1.571 3.764 -5.177 16 HA VAL 3 HA VAL 3 2.109 1.121 -4.102 17 HB VAL 3 HB VAL 3 3.590 2.680 -5.514 18 HG11 VAL 3 HG11 VAL 3 3.130 4.605 -3.833 19 HG12 VAL 3 HG12 VAL 3 4.768 4.429 -4.459 20 HG13 VAL 3 HG13 VAL 3 4.373 3.841 -2.844 21 HG21 VAL 3 HG21 VAL 3 5.143 1.162 -4.923 22 HG22 VAL 3 HG22 VAL 3 4.217 0.782 -3.470 23 HG23 VAL 3 HG23 VAL 3 5.443 2.050 -3.428 24 H GLY 4 HN GLY 4 1.325 4.235 -2.762 25 HA2 GLY 4 HA2 GLY 4 2.348 3.696 -0.088 26 HA3 GLY 4 HA1 GLY 4 1.260 5.014 -0.535 27 H ARG 5 HN ARG 5 -0.874 3.677 -1.629 28 HA ARG 5 HA ARG 5 -2.312 2.753 0.684 29 HB2 ARG 5 HB2 ARG 5 -2.792 3.502 -1.990 30 HB3 ARG 5 HB1 ARG 5 -3.369 1.839 -1.867 31 HG2 ARG 5 HG2 ARG 5 -5.249 3.045 -1.184 32 HG3 ARG 5 HG1 ARG 5 -4.478 2.675 0.359 33 HD2 ARG 5 HD2 ARG 5 -4.431 4.904 0.775 34 HD3 ARG 5 HD1 ARG 5 -3.267 5.067 -0.555 35 HE ARG 5 HE ARG 5 -6.185 4.973 -1.174 36 HH11 ARG 5 HH11 ARG 5 -4.470 7.484 -0.144 37 HH12 ARG 5 HH12 ARG 5 -4.362 8.344 -1.643 38 HH21 ARG 5 HH21 ARG 5 -5.471 5.675 -3.560 39 HH22 ARG 5 HH22 ARG 5 -4.929 7.321 -3.578 40 H GLN 6 HN GLN 6 -0.687 1.078 -1.999 41 HA GLN 6 HA GLN 6 -1.505 -1.588 -1.340 42 HB2 GLN 6 HB2 GLN 6 0.708 -0.247 -2.866 43 HB3 GLN 6 HB1 GLN 6 0.804 -1.986 -2.587 44 HG2 GLN 6 HG2 GLN 6 -1.803 -0.911 -3.551 45 HG3 GLN 6 HG1 GLN 6 -0.475 -0.962 -4.711 46 HE21 GLN 6 HE21 GLN 6 -2.990 -2.695 -4.469 47 HE22 GLN 6 HE22 GLN 6 -2.401 -4.287 -4.449 48 H LEU 7 HN LEU 7 1.480 0.230 -0.514 49 HA LEU 7 HA LEU 7 2.703 -1.779 1.080 50 HB2 LEU 7 HB2 LEU 7 3.517 0.529 0.187 51 HB3 LEU 7 HB1 LEU 7 2.818 1.178 1.671 52 HG LEU 7 HG LEU 7 4.188 -0.764 2.813 53 HD11 LEU 7 HD11 LEU 7 4.840 -1.597 0.458 54 HD12 LEU 7 HD12 LEU 7 6.131 -1.469 1.654 55 HD13 LEU 7 HD13 LEU 7 5.946 -0.223 0.418 56 HD21 LEU 7 HD21 LEU 7 4.538 1.949 2.503 57 HD22 LEU 7 HD22 LEU 7 6.067 1.314 1.897 58 HD23 LEU 7 HD23 LEU 7 5.536 0.922 3.533 59 H GLU 8 HN GLU 8 0.400 0.796 1.978 60 HA GLU 8 HA GLU 8 0.353 0.163 4.794 61 HB2 GLU 8 HB2 GLU 8 -0.800 2.004 2.925 62 HB3 GLU 8 HB1 GLU 8 -2.107 1.308 3.884 63 HG2 GLU 8 HG2 GLU 8 -1.450 2.392 5.761 64 HG3 GLU 8 HG1 GLU 8 0.248 1.995 5.491 65 H GLU 9 HN GLU 9 -1.191 -1.165 1.968 66 HA GLU 9 HA GLU 9 -3.253 -2.608 3.510 67 HB2 GLU 9 HB2 GLU 9 -2.480 -2.116 0.682 68 HB3 GLU 9 HB1 GLU 9 -3.276 -3.659 0.998 69 HG2 GLU 9 HG2 GLU 9 -4.347 -0.955 1.857 70 HG3 GLU 9 HG1 GLU 9 -4.907 -1.860 0.450 71 H PHE 10 HN PHE 10 -0.004 -3.070 2.430 72 HA PHE 10 HA PHE 10 -0.147 -6.024 2.823 73 HB2 PHE 10 HB2 PHE 10 1.361 -4.131 1.219 74 HB3 PHE 10 HB1 PHE 10 2.455 -5.171 2.131 75 HD1 PHE 10 HD1 PHE 10 -0.528 -5.249 -0.117 76 HD2 PHE 10 HD2 PHE 10 2.831 -7.406 1.468 77 HE1 PHE 10 HE1 PHE 10 -0.979 -7.109 -1.695 78 HE2 PHE 10 HE2 PHE 10 2.381 -9.266 -0.110 79 HZ PHE 10 HZ PHE 10 0.476 -9.117 -1.690 80 H LEU 11 HN LEU 11 0.604 -3.162 4.502 81 HA LEU 11 HA LEU 11 2.846 -3.826 6.091 82 HB2 LEU 11 HB2 LEU 11 0.800 -1.877 5.937 83 HB3 LEU 11 HB1 LEU 11 0.784 -2.471 7.599 84 HG LEU 11 HG LEU 11 2.357 -0.566 7.305 85 HD11 LEU 11 HD11 LEU 11 2.862 -2.150 9.061 86 HD12 LEU 11 HD12 LEU 11 4.376 -1.752 8.250 87 HD13 LEU 11 HD13 LEU 11 3.566 -3.280 7.906 88 HD21 LEU 11 HD21 LEU 11 3.518 -0.492 5.370 89 HD22 LEU 11 HD22 LEU 11 3.121 -2.171 5.004 90 HD23 LEU 11 HD23 LEU 11 4.522 -1.795 6.005 91 HN1 NH2 12 HN1 NH2 12 -0.606 -4.710 6.583 92 HN2 NH2 12 HN2 NH2 12 -0.311 -5.843 7.811 Start of MODEL 52 1 H1 ACE 1 HA2 ACE 1 -0.161 7.586 -2.696 2 H2 ACE 1 HA3 ACE 1 -0.503 7.884 -4.400 3 H3 ACE 1 HA1 ACE 1 1.054 7.210 -3.920 4 H LEU 2 HN LEU 2 -0.170 5.748 -5.781 5 HA LEU 2 HA LEU 2 -2.076 3.807 -4.792 6 HB2 LEU 2 HB2 LEU 2 -1.530 4.554 -7.195 7 HB3 LEU 2 HB1 LEU 2 -0.126 3.491 -7.084 8 HG LEU 2 HG LEU 2 -1.582 1.579 -6.592 9 HD11 LEU 2 HD11 LEU 2 -3.510 3.733 -6.171 10 HD12 LEU 2 HD12 LEU 2 -3.559 2.062 -5.608 11 HD13 LEU 2 HD13 LEU 2 -4.148 2.467 -7.221 12 HD21 LEU 2 HD21 LEU 2 -2.765 3.031 -8.966 13 HD22 LEU 2 HD22 LEU 2 -2.472 1.303 -8.781 14 HD23 LEU 2 HD23 LEU 2 -1.115 2.409 -8.989 15 H VAL 3 HN VAL 3 1.452 3.809 -5.280 16 HA VAL 3 HA VAL 3 1.871 1.107 -4.341 17 HB VAL 3 HB VAL 3 3.752 3.491 -4.281 18 HG11 VAL 3 HG11 VAL 3 4.995 1.816 -3.318 19 HG12 VAL 3 HG12 VAL 3 5.246 1.362 -5.003 20 HG13 VAL 3 HG13 VAL 3 4.021 0.536 -4.040 21 HG21 VAL 3 HG21 VAL 3 2.714 1.798 -6.533 22 HG22 VAL 3 HG22 VAL 3 4.381 2.372 -6.595 23 HG23 VAL 3 HG23 VAL 3 3.052 3.529 -6.504 24 H GLY 4 HN GLY 4 1.410 4.207 -2.813 25 HA2 GLY 4 HA2 GLY 4 2.471 3.462 -0.214 26 HA3 GLY 4 HA1 GLY 4 1.436 4.856 -0.547 27 H ARG 5 HN ARG 5 -0.762 3.573 -1.706 28 HA ARG 5 HA ARG 5 -2.227 2.680 0.599 29 HB2 ARG 5 HB2 ARG 5 -3.043 3.722 -1.598 30 HB3 ARG 5 HB1 ARG 5 -2.840 2.123 -2.317 31 HG2 ARG 5 HG2 ARG 5 -5.153 2.376 -1.592 32 HG3 ARG 5 HG1 ARG 5 -4.352 1.189 -0.559 33 HD2 ARG 5 HD2 ARG 5 -4.687 2.467 1.285 34 HD3 ARG 5 HD1 ARG 5 -4.033 3.905 0.476 35 HE ARG 5 HE ARG 5 -6.276 4.199 -0.583 36 HH11 ARG 5 HH11 ARG 5 -7.004 1.290 0.322 37 HH12 ARG 5 HH12 ARG 5 -8.209 1.652 1.513 38 HH21 ARG 5 HH21 ARG 5 -7.375 5.012 1.716 39 HH22 ARG 5 HH22 ARG 5 -8.420 3.761 2.303 40 H GLN 6 HN GLN 6 -0.653 0.967 -2.096 41 HA GLN 6 HA GLN 6 -1.485 -1.684 -1.449 42 HB2 GLN 6 HB2 GLN 6 -0.203 -0.618 -3.481 43 HB3 GLN 6 HB1 GLN 6 1.240 -0.984 -2.532 44 HG2 GLN 6 HG2 GLN 6 0.048 -3.357 -2.298 45 HG3 GLN 6 HG1 GLN 6 -0.717 -2.852 -3.805 46 HE21 GLN 6 HE21 GLN 6 1.456 -4.946 -3.277 47 HE22 GLN 6 HE22 GLN 6 2.717 -4.516 -4.328 48 H LEU 7 HN LEU 7 1.586 -0.003 -0.625 49 HA LEU 7 HA LEU 7 2.646 -1.987 1.096 50 HB2 LEU 7 HB2 LEU 7 3.173 0.678 0.287 51 HB3 LEU 7 HB1 LEU 7 3.164 0.695 2.050 52 HG LEU 7 HG LEU 7 4.712 -1.319 0.402 53 HD11 LEU 7 HD11 LEU 7 6.494 0.377 1.735 54 HD12 LEU 7 HD12 LEU 7 5.285 1.462 1.049 55 HD13 LEU 7 HD13 LEU 7 6.173 0.355 0.002 56 HD21 LEU 7 HD21 LEU 7 4.255 -0.795 3.292 57 HD22 LEU 7 HD22 LEU 7 5.912 -1.179 2.828 58 HD23 LEU 7 HD23 LEU 7 4.612 -2.313 2.467 59 H GLU 8 HN GLU 8 0.298 0.594 1.710 60 HA GLU 8 HA GLU 8 0.134 0.251 4.566 61 HB2 GLU 8 HB2 GLU 8 -1.308 1.595 2.356 62 HB3 GLU 8 HB1 GLU 8 -2.305 1.215 3.761 63 HG2 GLU 8 HG2 GLU 8 -1.389 3.401 4.138 64 HG3 GLU 8 HG1 GLU 8 -0.504 2.295 5.190 65 H GLU 9 HN GLU 9 -1.278 -1.375 1.810 66 HA GLU 9 HA GLU 9 -3.287 -2.828 3.389 67 HB2 GLU 9 HB2 GLU 9 -3.890 -2.370 1.154 68 HB3 GLU 9 HB1 GLU 9 -2.282 -2.768 0.546 69 HG2 GLU 9 HG2 GLU 9 -2.699 -5.161 1.212 70 HG3 GLU 9 HG1 GLU 9 -4.358 -4.707 1.600 71 H PHE 10 HN PHE 10 0.028 -3.190 2.453 72 HA PHE 10 HA PHE 10 0.042 -6.088 3.160 73 HB2 PHE 10 HB2 PHE 10 1.416 -4.352 1.322 74 HB3 PHE 10 HB1 PHE 10 2.603 -5.080 2.404 75 HD1 PHE 10 HD1 PHE 10 -0.630 -6.644 1.501 76 HD2 PHE 10 HD2 PHE 10 3.610 -6.592 0.813 77 HE1 PHE 10 HE1 PHE 10 -0.804 -8.786 0.266 78 HE2 PHE 10 HE2 PHE 10 3.436 -8.735 -0.422 79 HZ PHE 10 HZ PHE 10 1.228 -9.833 -0.695 80 H LEU 11 HN LEU 11 0.552 -3.044 4.534 81 HA LEU 11 HA LEU 11 2.247 -2.378 6.222 82 HB2 LEU 11 HB2 LEU 11 0.903 -3.035 8.289 83 HB3 LEU 11 HB1 LEU 11 -0.005 -2.235 7.007 84 HG LEU 11 HG LEU 11 -0.058 -4.988 6.389 85 HD11 LEU 11 HD11 LEU 11 0.547 -4.901 9.024 86 HD12 LEU 11 HD12 LEU 11 -0.472 -6.154 8.315 87 HD13 LEU 11 HD13 LEU 11 -1.210 -4.767 9.117 88 HD21 LEU 11 HD21 LEU 11 -2.040 -4.022 5.838 89 HD22 LEU 11 HD22 LEU 11 -1.895 -2.802 7.104 90 HD23 LEU 11 HD23 LEU 11 -2.518 -4.405 7.493 91 HN1 NH2 12 HN1 NH2 12 3.960 -4.189 5.367 92 HN2 NH2 12 HN2 NH2 12 4.371 -5.356 6.529 Start of MODEL 53 1 H1 ACE 1 HA2 ACE 1 0.771 7.299 -3.923 2 H2 ACE 1 HA3 ACE 1 -0.629 7.679 -2.918 3 H3 ACE 1 HA1 ACE 1 -0.745 7.796 -4.674 4 H LEU 2 HN LEU 2 -0.254 5.646 -5.839 5 HA LEU 2 HA LEU 2 -2.001 3.594 -4.730 6 HB2 LEU 2 HB2 LEU 2 -0.835 4.390 -7.234 7 HB3 LEU 2 HB1 LEU 2 -0.523 2.671 -6.981 8 HG LEU 2 HG LEU 2 -3.263 3.617 -6.328 9 HD11 LEU 2 HD11 LEU 2 -2.139 3.519 -9.136 10 HD12 LEU 2 HD12 LEU 2 -3.012 4.844 -8.368 11 HD13 LEU 2 HD13 LEU 2 -3.862 3.360 -8.799 12 HD21 LEU 2 HD21 LEU 2 -2.547 1.249 -6.138 13 HD22 LEU 2 HD22 LEU 2 -2.156 1.240 -7.857 14 HD23 LEU 2 HD23 LEU 2 -3.828 1.441 -7.335 15 H VAL 3 HN VAL 3 1.498 3.947 -5.238 16 HA VAL 3 HA VAL 3 2.180 1.252 -4.446 17 HB VAL 3 HB VAL 3 3.903 3.720 -4.133 18 HG11 VAL 3 HG11 VAL 3 5.082 1.785 -3.487 19 HG12 VAL 3 HG12 VAL 3 5.549 1.997 -5.176 20 HG13 VAL 3 HG13 VAL 3 4.330 0.800 -4.742 21 HG21 VAL 3 HG21 VAL 3 4.317 2.741 -6.718 22 HG22 VAL 3 HG22 VAL 3 3.482 4.236 -6.300 23 HG23 VAL 3 HG23 VAL 3 2.561 2.753 -6.543 24 H GLY 4 HN GLY 4 1.504 4.234 -2.746 25 HA2 GLY 4 HA2 GLY 4 2.574 3.318 -0.183 26 HA3 GLY 4 HA1 GLY 4 1.606 4.772 -0.444 27 H ARG 5 HN ARG 5 -0.695 3.839 -1.548 28 HA ARG 5 HA ARG 5 -2.222 2.878 0.625 29 HB2 ARG 5 HB2 ARG 5 -2.568 2.655 -2.385 30 HB3 ARG 5 HB1 ARG 5 -3.850 2.284 -1.230 31 HG2 ARG 5 HG2 ARG 5 -2.418 4.913 -1.026 32 HG3 ARG 5 HG1 ARG 5 -3.674 4.709 -2.249 33 HD2 ARG 5 HD2 ARG 5 -4.988 3.669 -0.136 34 HD3 ARG 5 HD1 ARG 5 -3.928 4.807 0.718 35 HE ARG 5 HE ARG 5 -4.990 6.615 -0.427 36 HH11 ARG 5 HH21 ARG 5 -6.814 3.836 -0.588 37 HH12 ARG 5 HH22 ARG 5 -7.749 4.302 -1.970 38 HH21 ARG 5 HH11 ARG 5 -5.819 7.096 -2.666 39 HH22 ARG 5 HH12 ARG 5 -7.183 6.146 -3.147 40 H GLN 6 HN GLN 6 -0.801 1.056 -2.105 41 HA GLN 6 HA GLN 6 -1.659 -1.546 -1.316 42 HB2 GLN 6 HB2 GLN 6 -0.623 -0.784 -3.502 43 HB3 GLN 6 HB1 GLN 6 0.935 -0.747 -2.677 44 HG2 GLN 6 HG2 GLN 6 0.983 -3.073 -2.383 45 HG3 GLN 6 HG1 GLN 6 -0.763 -3.227 -2.575 46 HE21 GLN 6 HE21 GLN 6 1.300 -1.310 -4.760 47 HE22 GLN 6 HE22 GLN 6 1.071 -2.302 -6.118 48 H LEU 7 HN LEU 7 1.526 0.045 -0.764 49 HA LEU 7 HA LEU 7 2.717 -1.871 0.884 50 HB2 LEU 7 HB2 LEU 7 3.491 0.458 0.019 51 HB3 LEU 7 HB1 LEU 7 2.775 1.084 1.504 52 HG LEU 7 HG LEU 7 4.481 -1.274 1.918 53 HD11 LEU 7 HD11 LEU 7 5.703 -0.145 0.067 54 HD12 LEU 7 HD12 LEU 7 6.592 -0.074 1.589 55 HD13 LEU 7 HD13 LEU 7 5.719 1.345 1.011 56 HD21 LEU 7 HD21 LEU 7 5.316 1.049 3.341 57 HD22 LEU 7 HD22 LEU 7 4.396 -0.324 3.958 58 HD23 LEU 7 HD23 LEU 7 3.554 1.074 3.290 59 H GLU 8 HN GLU 8 0.401 0.669 1.838 60 HA GLU 8 HA GLU 8 0.359 0.021 4.638 61 HB2 GLU 8 HB2 GLU 8 -0.434 2.153 3.754 62 HB3 GLU 8 HB1 GLU 8 -1.636 1.332 2.757 63 HG2 GLU 8 HG2 GLU 8 -2.326 0.336 5.164 64 HG3 GLU 8 HG1 GLU 8 -1.661 1.886 5.679 65 H GLU 9 HN GLU 9 -1.184 -1.305 1.800 66 HA GLU 9 HA GLU 9 -3.261 -2.790 3.188 67 HB2 GLU 9 HB2 GLU 9 -3.281 -2.147 0.775 68 HB3 GLU 9 HB1 GLU 9 -1.915 -3.228 0.499 69 HG2 GLU 9 HG2 GLU 9 -3.750 -4.566 -0.086 70 HG3 GLU 9 HG1 GLU 9 -3.438 -5.045 1.583 71 H PHE 10 HN PHE 10 0.112 -3.323 2.379 72 HA PHE 10 HA PHE 10 -0.034 -6.168 3.241 73 HB2 PHE 10 HB2 PHE 10 1.357 -4.831 1.290 74 HB3 PHE 10 HB1 PHE 10 2.560 -4.911 2.576 75 HD1 PHE 10 HD1 PHE 10 1.747 -7.457 3.907 76 HD2 PHE 10 HD2 PHE 10 2.133 -6.464 -0.254 77 HE1 PHE 10 HE1 PHE 10 2.158 -9.845 3.374 78 HE2 PHE 10 HE2 PHE 10 2.544 -8.850 -0.786 79 HZ PHE 10 HZ PHE 10 2.556 -10.541 1.029 80 H LEU 11 HN LEU 11 0.527 -3.084 4.562 81 HA LEU 11 HA LEU 11 2.217 -4.191 6.774 82 HB2 LEU 11 HB2 LEU 11 2.923 -2.184 5.386 83 HB3 LEU 11 HB1 LEU 11 1.558 -1.313 6.085 84 HG LEU 11 HG LEU 11 3.070 -2.639 8.163 85 HD11 LEU 11 HD11 LEU 11 4.995 -0.817 7.756 86 HD12 LEU 11 HD12 LEU 11 4.574 -1.133 6.073 87 HD13 LEU 11 HD13 LEU 11 5.112 -2.453 7.110 88 HD21 LEU 11 HD21 LEU 11 2.209 -0.821 9.177 89 HD22 LEU 11 HD22 LEU 11 1.698 -0.180 7.615 90 HD23 LEU 11 HD23 LEU 11 3.301 0.202 8.243 91 HN1 NH2 12 HN1 NH2 12 -0.923 -4.248 6.325 92 HN2 NH2 12 HN2 NH2 12 -1.524 -3.669 7.802 Start of MODEL 54 1 H1 ACE 1 HA2 ACE 1 -0.293 7.904 -4.669 2 H2 ACE 1 HA3 ACE 1 1.250 7.212 -4.168 3 H3 ACE 1 HA1 ACE 1 0.085 7.738 -2.953 4 H LEU 2 HN LEU 2 -0.555 5.853 -5.908 5 HA LEU 2 HA LEU 2 -2.249 3.977 -4.561 6 HB2 LEU 2 HB2 LEU 2 -2.012 4.625 -7.067 7 HB3 LEU 2 HB1 LEU 2 -0.696 3.451 -7.100 8 HG LEU 2 HG LEU 2 -2.479 1.890 -5.927 9 HD11 LEU 2 HD11 LEU 2 -4.753 2.356 -6.547 10 HD12 LEU 2 HD12 LEU 2 -4.262 3.716 -7.556 11 HD13 LEU 2 HD13 LEU 2 -4.121 3.824 -5.801 12 HD21 LEU 2 HD21 LEU 2 -3.187 1.121 -8.190 13 HD22 LEU 2 HD22 LEU 2 -1.453 1.436 -8.106 14 HD23 LEU 2 HD23 LEU 2 -2.526 2.606 -8.877 15 H VAL 3 HN VAL 3 1.192 4.073 -5.258 16 HA VAL 3 HA VAL 3 1.796 1.334 -4.562 17 HB VAL 3 HB VAL 3 3.444 3.889 -4.457 18 HG11 VAL 3 HG11 VAL 3 4.370 1.887 -3.213 19 HG12 VAL 3 HG12 VAL 3 5.384 2.463 -4.536 20 HG13 VAL 3 HG13 VAL 3 4.387 1.024 -4.752 21 HG21 VAL 3 HG21 VAL 3 2.537 3.553 -6.678 22 HG22 VAL 3 HG22 VAL 3 2.960 1.841 -6.641 23 HG23 VAL 3 HG23 VAL 3 4.231 3.062 -6.709 24 H GLY 4 HN GLY 4 1.363 4.321 -2.768 25 HA2 GLY 4 HA2 GLY 4 2.422 3.323 -0.254 26 HA3 GLY 4 HA1 GLY 4 1.428 4.772 -0.454 27 H ARG 5 HN ARG 5 -0.766 3.545 -1.783 28 HA ARG 5 HA ARG 5 -2.351 2.634 0.416 29 HB2 ARG 5 HB2 ARG 5 -2.738 3.469 -2.157 30 HB3 ARG 5 HB1 ARG 5 -3.033 1.738 -2.330 31 HG2 ARG 5 HG2 ARG 5 -4.310 3.272 -0.079 32 HG3 ARG 5 HG1 ARG 5 -5.032 3.288 -1.688 33 HD2 ARG 5 HD2 ARG 5 -5.466 0.973 -1.658 34 HD3 ARG 5 HD1 ARG 5 -4.269 0.674 -0.382 35 HE ARG 5 HE ARG 5 -5.907 2.274 0.979 36 HH11 ARG 5 HH11 ARG 5 -6.370 -0.629 -0.743 37 HH12 ARG 5 HH12 ARG 5 -8.038 -0.797 -0.312 38 HH21 ARG 5 HH21 ARG 5 -8.206 2.274 1.292 39 HH22 ARG 5 HH22 ARG 5 -9.079 0.848 0.841 40 H GLN 6 HN GLN 6 -0.673 0.881 -2.195 41 HA GLN 6 HA GLN 6 -1.484 -1.762 -1.460 42 HB2 GLN 6 HB2 GLN 6 -0.514 -1.274 -3.612 43 HB3 GLN 6 HB1 GLN 6 0.937 -0.604 -2.869 44 HG2 GLN 6 HG2 GLN 6 0.666 -3.208 -1.815 45 HG3 GLN 6 HG1 GLN 6 0.355 -3.353 -3.545 46 HE21 GLN 6 HE21 GLN 6 2.841 -3.793 -1.555 47 HE22 GLN 6 HE22 GLN 6 4.124 -3.165 -2.471 48 H LEU 7 HN LEU 7 1.551 0.017 -0.707 49 HA LEU 7 HA LEU 7 2.710 -1.936 0.997 50 HB2 LEU 7 HB2 LEU 7 2.966 0.913 0.358 51 HB3 LEU 7 HB1 LEU 7 3.421 0.557 2.024 52 HG LEU 7 HG LEU 7 4.602 -1.515 0.649 53 HD11 LEU 7 HD11 LEU 7 5.278 -0.895 -1.438 54 HD12 LEU 7 HD12 LEU 7 5.502 0.790 -0.970 55 HD13 LEU 7 HD13 LEU 7 3.891 0.190 -1.365 56 HD21 LEU 7 HD21 LEU 7 6.235 0.943 0.865 57 HD22 LEU 7 HD22 LEU 7 6.490 -0.643 1.592 58 HD23 LEU 7 HD23 LEU 7 5.369 0.499 2.335 59 H GLU 8 HN GLU 8 0.446 0.711 1.739 60 HA GLU 8 HA GLU 8 0.339 0.349 4.569 61 HB2 GLU 8 HB2 GLU 8 -1.006 1.794 2.450 62 HB3 GLU 8 HB1 GLU 8 -2.195 1.164 3.590 63 HG2 GLU 8 HG2 GLU 8 0.203 2.903 4.228 64 HG3 GLU 8 HG1 GLU 8 -1.500 3.338 4.386 65 H GLU 9 HN GLU 9 -1.175 -1.280 1.860 66 HA GLU 9 HA GLU 9 -3.054 -2.814 3.509 67 HB2 GLU 9 HB2 GLU 9 -3.493 -2.193 1.155 68 HB3 GLU 9 HB1 GLU 9 -2.070 -3.105 0.646 69 HG2 GLU 9 HG2 GLU 9 -3.958 -4.644 2.307 70 HG3 GLU 9 HG1 GLU 9 -4.614 -4.132 0.751 71 H PHE 10 HN PHE 10 0.230 -3.058 2.452 72 HA PHE 10 HA PHE 10 0.540 -5.935 2.793 73 HB2 PHE 10 HB2 PHE 10 1.926 -3.835 1.658 74 HB3 PHE 10 HB1 PHE 10 2.874 -4.156 3.109 75 HD1 PHE 10 HD1 PHE 10 1.297 -5.869 0.182 76 HD2 PHE 10 HD2 PHE 10 4.391 -5.947 3.159 77 HE1 PHE 10 HE1 PHE 10 2.307 -7.849 -0.919 78 HE2 PHE 10 HE2 PHE 10 5.402 -7.925 2.057 79 HZ PHE 10 HZ PHE 10 4.361 -8.876 0.018 80 H LEU 11 HN LEU 11 0.803 -3.061 4.807 81 HA LEU 11 HA LEU 11 1.664 -4.773 7.119 82 HB2 LEU 11 HB2 LEU 11 2.761 -2.487 6.056 83 HB3 LEU 11 HB1 LEU 11 1.754 -1.832 7.349 84 HG LEU 11 HG LEU 11 2.837 -3.818 8.737 85 HD11 LEU 11 HD11 LEU 11 4.568 -3.486 6.323 86 HD12 LEU 11 HD12 LEU 11 4.229 -4.936 7.271 87 HD13 LEU 11 HD13 LEU 11 5.365 -3.731 7.879 88 HD21 LEU 11 HD21 LEU 11 4.927 -1.919 8.695 89 HD22 LEU 11 HD22 LEU 11 3.546 -1.955 9.791 90 HD23 LEU 11 HD23 LEU 11 3.460 -1.027 8.293 91 HN1 NH2 12 HN1 NH2 12 0.799 -3.352 9.275 92 HN2 NH2 12 HN2 NH2 12 -0.881 -3.114 9.253 Start of MODEL 55 1 H1 ACE 1 HA2 ACE 1 -0.375 7.519 -2.683 2 H2 ACE 1 HA3 ACE 1 -1.102 7.871 -4.250 3 H3 ACE 1 HA1 ACE 1 0.584 7.364 -4.157 4 H LEU 2 HN LEU 2 -0.325 5.712 -5.776 5 HA LEU 2 HA LEU 2 -2.078 3.610 -4.801 6 HB2 LEU 2 HB2 LEU 2 -0.110 3.678 -7.110 7 HB3 LEU 2 HB1 LEU 2 -1.474 2.574 -6.939 8 HG LEU 2 HG LEU 2 -2.217 5.405 -6.684 9 HD11 LEU 2 HD11 LEU 2 -0.298 5.245 -8.466 10 HD12 LEU 2 HD12 LEU 2 -1.776 6.119 -8.868 11 HD13 LEU 2 HD13 LEU 2 -1.534 4.475 -9.461 12 HD21 LEU 2 HD21 LEU 2 -3.973 3.829 -6.876 13 HD22 LEU 2 HD22 LEU 2 -3.159 2.953 -8.172 14 HD23 LEU 2 HD23 LEU 2 -3.866 4.537 -8.488 15 H VAL 3 HN VAL 3 1.442 3.924 -5.272 16 HA VAL 3 HA VAL 3 2.125 1.271 -4.389 17 HB VAL 3 HB VAL 3 4.379 2.426 -4.030 18 HG11 VAL 3 HG11 VAL 3 3.292 1.555 -6.279 19 HG12 VAL 3 HG12 VAL 3 4.797 2.474 -6.316 20 HG13 VAL 3 HG13 VAL 3 3.267 3.271 -6.683 21 HG21 VAL 3 HG21 VAL 3 2.902 4.665 -3.645 22 HG22 VAL 3 HG22 VAL 3 3.287 4.851 -5.355 23 HG23 VAL 3 HG23 VAL 3 4.584 4.705 -4.170 24 H GLY 4 HN GLY 4 1.336 4.257 -2.758 25 HA2 GLY 4 HA2 GLY 4 2.380 3.488 -0.158 26 HA3 GLY 4 HA1 GLY 4 1.252 4.813 -0.470 27 H ARG 5 HN ARG 5 -0.880 3.624 -1.613 28 HA ARG 5 HA ARG 5 -2.296 2.430 0.555 29 HB2 ARG 5 HB2 ARG 5 -2.633 2.577 -2.441 30 HB3 ARG 5 HB1 ARG 5 -3.799 1.694 -1.454 31 HG2 ARG 5 HG2 ARG 5 -3.596 3.995 -0.024 32 HG3 ARG 5 HG1 ARG 5 -3.320 4.611 -1.654 33 HD2 ARG 5 HD2 ARG 5 -5.572 4.568 -1.937 34 HD3 ARG 5 HD1 ARG 5 -5.463 2.796 -1.904 35 HE ARG 5 HE ARG 5 -5.578 3.063 0.658 36 HH11 ARG 5 HH11 ARG 5 -7.601 4.438 -1.647 37 HH12 ARG 5 HH12 ARG 5 -8.485 5.431 -0.537 38 HH21 ARG 5 HH21 ARG 5 -6.404 4.735 2.150 39 HH22 ARG 5 HH22 ARG 5 -7.807 5.597 1.617 40 H GLN 6 HN GLN 6 -0.289 1.060 -1.981 41 HA GLN 6 HA GLN 6 -1.070 -1.692 -1.706 42 HB2 GLN 6 HB2 GLN 6 1.197 -0.092 -2.821 43 HB3 GLN 6 HB1 GLN 6 1.449 -1.825 -2.610 44 HG2 GLN 6 HG2 GLN 6 -0.749 -2.170 -3.849 45 HG3 GLN 6 HG1 GLN 6 -0.681 -0.455 -4.264 46 HE21 GLN 6 HE21 GLN 6 -0.354 -2.940 -6.020 47 HE22 GLN 6 HE22 GLN 6 1.131 -2.708 -6.809 48 H LEU 7 HN LEU 7 1.941 -0.092 -0.574 49 HA LEU 7 HA LEU 7 2.741 -2.227 1.141 50 HB2 LEU 7 HB2 LEU 7 3.510 0.477 0.449 51 HB3 LEU 7 HB1 LEU 7 3.707 0.217 2.183 52 HG LEU 7 HG LEU 7 4.625 -2.107 0.732 53 HD11 LEU 7 HD11 LEU 7 6.087 0.462 0.070 54 HD12 LEU 7 HD12 LEU 7 4.979 -0.331 -1.048 55 HD13 LEU 7 HD13 LEU 7 6.445 -1.159 -0.523 56 HD21 LEU 7 HD21 LEU 7 6.584 -0.341 2.059 57 HD22 LEU 7 HD22 LEU 7 6.212 -2.038 2.363 58 HD23 LEU 7 HD23 LEU 7 5.200 -0.774 3.063 59 H GLU 8 HN GLU 8 0.691 0.615 1.763 60 HA GLU 8 HA GLU 8 0.505 0.205 4.620 61 HB2 GLU 8 HB2 GLU 8 -0.386 2.034 2.627 62 HB3 GLU 8 HB1 GLU 8 -1.819 1.478 3.488 63 HG2 GLU 8 HG2 GLU 8 -1.276 2.996 5.072 64 HG3 GLU 8 HG1 GLU 8 0.026 1.894 5.521 65 H GLU 9 HN GLU 9 -1.089 -1.156 1.827 66 HA GLU 9 HA GLU 9 -3.317 -2.303 3.360 67 HB2 GLU 9 HB2 GLU 9 -3.598 -1.673 1.025 68 HB3 GLU 9 HB1 GLU 9 -2.231 -2.680 0.548 69 HG2 GLU 9 HG2 GLU 9 -4.341 -3.839 0.065 70 HG3 GLU 9 HG1 GLU 9 -3.460 -4.689 1.336 71 H PHE 10 HN PHE 10 -0.069 -3.161 2.430 72 HA PHE 10 HA PHE 10 -0.476 -6.006 3.246 73 HB2 PHE 10 HB2 PHE 10 1.369 -4.446 1.530 74 HB3 PHE 10 HB1 PHE 10 2.128 -5.754 2.438 75 HD1 PHE 10 HD1 PHE 10 -1.416 -5.849 1.457 76 HD2 PHE 10 HD2 PHE 10 2.558 -7.140 0.465 77 HE1 PHE 10 HE1 PHE 10 -2.351 -7.500 -0.137 78 HE2 PHE 10 HE2 PHE 10 1.622 -8.791 -1.131 79 HZ PHE 10 HZ PHE 10 -0.834 -8.970 -1.431 80 H LEU 11 HN LEU 11 0.419 -3.054 4.602 81 HA LEU 11 HA LEU 11 2.024 -4.442 6.728 82 HB2 LEU 11 HB2 LEU 11 3.184 -2.828 5.070 83 HB3 LEU 11 HB1 LEU 11 2.303 -1.548 5.904 84 HG LEU 11 HG LEU 11 4.562 -1.857 6.863 85 HD11 LEU 11 HD11 LEU 11 2.342 -1.376 8.226 86 HD12 LEU 11 HD12 LEU 11 3.863 -1.657 9.073 87 HD13 LEU 11 HD13 LEU 11 2.682 -2.959 8.924 88 HD21 LEU 11 HD21 LEU 11 4.114 -4.323 8.267 89 HD22 LEU 11 HD22 LEU 11 5.403 -3.932 7.128 90 HD23 LEU 11 HD23 LEU 11 3.883 -4.608 6.542 91 HN1 NH2 12 HN1 NH2 12 0.088 -1.431 6.156 92 HN2 NH2 12 HN2 NH2 12 -0.650 -1.434 7.685 Start of MODEL 56 1 H1 ACE 1 HA2 ACE 1 0.206 7.356 -2.883 2 H2 ACE 1 HA3 ACE 1 -0.729 7.816 -4.305 3 H3 ACE 1 HA1 ACE 1 0.928 7.243 -4.489 4 H LEU 2 HN LEU 2 0.047 5.588 -5.960 5 HA LEU 2 HA LEU 2 -1.867 3.614 -5.081 6 HB2 LEU 2 HB2 LEU 2 -0.620 4.360 -7.425 7 HB3 LEU 2 HB1 LEU 2 0.176 2.827 -7.063 8 HG LEU 2 HG LEU 2 -2.795 2.955 -6.775 9 HD11 LEU 2 HD11 LEU 2 -3.069 3.648 -8.910 10 HD12 LEU 2 HD12 LEU 2 -2.403 2.086 -9.384 11 HD13 LEU 2 HD13 LEU 2 -1.348 3.493 -9.261 12 HD21 LEU 2 HD21 LEU 2 -0.638 0.966 -7.222 13 HD22 LEU 2 HD22 LEU 2 -2.160 0.642 -8.051 14 HD23 LEU 2 HD23 LEU 2 -2.131 0.816 -6.296 15 H VAL 3 HN VAL 3 1.682 3.759 -5.154 16 HA VAL 3 HA VAL 3 2.080 1.110 -4.033 17 HB VAL 3 HB VAL 3 4.405 2.103 -3.629 18 HG11 VAL 3 HG11 VAL 3 4.721 2.541 -6.175 19 HG12 VAL 3 HG12 VAL 3 3.010 2.127 -6.299 20 HG13 VAL 3 HG13 VAL 3 4.159 0.950 -5.663 21 HG21 VAL 3 HG21 VAL 3 4.854 4.320 -4.113 22 HG22 VAL 3 HG22 VAL 3 3.195 4.484 -3.537 23 HG23 VAL 3 HG23 VAL 3 3.527 4.446 -5.268 24 H GLY 4 HN GLY 4 1.266 4.224 -2.745 25 HA2 GLY 4 HA2 GLY 4 2.198 3.716 -0.032 26 HA3 GLY 4 HA1 GLY 4 1.119 5.023 -0.530 27 H ARG 5 HN ARG 5 -0.966 3.645 -1.690 28 HA ARG 5 HA ARG 5 -2.506 2.769 0.570 29 HB2 ARG 5 HB2 ARG 5 -2.727 2.683 -2.432 30 HB3 ARG 5 HB1 ARG 5 -3.917 1.822 -1.456 31 HG2 ARG 5 HG2 ARG 5 -4.603 3.826 -0.349 32 HG3 ARG 5 HG1 ARG 5 -3.227 4.729 -0.985 33 HD2 ARG 5 HD2 ARG 5 -5.419 5.161 -2.203 34 HD3 ARG 5 HD1 ARG 5 -4.110 4.580 -3.253 35 HE ARG 5 HE ARG 5 -6.252 2.805 -2.142 36 HH11 ARG 5 HH11 ARG 5 -5.012 4.099 -4.956 37 HH12 ARG 5 HH12 ARG 5 -4.856 2.594 -5.799 38 HH21 ARG 5 HH21 ARG 5 -5.555 0.654 -3.013 39 HH22 ARG 5 HH22 ARG 5 -5.163 0.643 -4.700 40 H GLN 6 HN GLN 6 -0.958 0.962 -2.093 41 HA GLN 6 HA GLN 6 -1.670 -1.664 -1.268 42 HB2 GLN 6 HB2 GLN 6 -0.703 -0.914 -3.457 43 HB3 GLN 6 HB1 GLN 6 0.850 -0.692 -2.650 44 HG2 GLN 6 HG2 GLN 6 0.074 -3.254 -1.889 45 HG3 GLN 6 HG1 GLN 6 -0.413 -3.152 -3.583 46 HE21 GLN 6 HE21 GLN 6 1.496 -4.842 -3.667 47 HE22 GLN 6 HE22 GLN 6 3.045 -4.198 -3.932 48 H LEU 7 HN LEU 7 1.398 0.116 -0.681 49 HA LEU 7 HA LEU 7 2.676 -1.774 0.955 50 HB2 LEU 7 HB2 LEU 7 3.363 0.567 0.011 51 HB3 LEU 7 HB1 LEU 7 2.731 1.182 1.538 52 HG LEU 7 HG LEU 7 4.233 -0.732 2.571 53 HD11 LEU 7 HD11 LEU 7 5.486 -0.196 -0.139 54 HD12 LEU 7 HD12 LEU 7 4.923 -1.750 0.477 55 HD13 LEU 7 HD13 LEU 7 6.332 -0.972 1.200 56 HD21 LEU 7 HD21 LEU 7 5.031 1.980 1.538 57 HD22 LEU 7 HD22 LEU 7 6.216 0.976 2.372 58 HD23 LEU 7 HD23 LEU 7 4.741 1.470 3.201 59 H GLU 8 HN GLU 8 0.334 0.750 1.905 60 HA GLU 8 HA GLU 8 0.390 0.113 4.721 61 HB2 GLU 8 HB2 GLU 8 -0.465 2.195 3.355 62 HB3 GLU 8 HB1 GLU 8 -1.975 1.285 3.271 63 HG2 GLU 8 HG2 GLU 8 -1.948 2.802 5.229 64 HG3 GLU 8 HG1 GLU 8 -2.020 1.110 5.726 65 H GLU 9 HN GLU 9 -1.212 -1.236 1.946 66 HA GLU 9 HA GLU 9 -3.261 -2.661 3.488 67 HB2 GLU 9 HB2 GLU 9 -3.576 -1.886 1.159 68 HB3 GLU 9 HB1 GLU 9 -2.244 -2.918 0.636 69 HG2 GLU 9 HG2 GLU 9 -3.451 -4.894 1.039 70 HG3 GLU 9 HG1 GLU 9 -4.596 -4.086 2.110 71 H PHE 10 HN PHE 10 0.005 -3.215 2.401 72 HA PHE 10 HA PHE 10 -0.170 -6.110 3.114 73 HB2 PHE 10 HB2 PHE 10 0.985 -4.763 1.018 74 HB3 PHE 10 HB1 PHE 10 2.357 -4.955 2.110 75 HD1 PHE 10 HD1 PHE 10 2.117 -7.449 3.392 76 HD2 PHE 10 HD2 PHE 10 0.922 -6.434 -0.608 77 HE1 PHE 10 HE1 PHE 10 2.315 -9.831 2.730 78 HE2 PHE 10 HE2 PHE 10 1.119 -8.816 -1.270 79 HZ PHE 10 HZ PHE 10 1.817 -10.514 0.399 80 H LEU 11 HN LEU 11 0.649 -3.130 4.482 81 HA LEU 11 HA LEU 11 2.993 -3.735 5.999 82 HB2 LEU 11 HB2 LEU 11 1.295 -1.609 5.599 83 HB3 LEU 11 HB1 LEU 11 0.927 -2.051 7.267 84 HG LEU 11 HG LEU 11 3.804 -2.055 6.678 85 HD11 LEU 11 HD11 LEU 11 3.587 -0.184 5.320 86 HD12 LEU 11 HD12 LEU 11 3.674 0.586 6.904 87 HD13 LEU 11 HD13 LEU 11 2.112 0.356 6.122 88 HD21 LEU 11 HD21 LEU 11 3.106 -2.199 8.949 89 HD22 LEU 11 HD22 LEU 11 1.947 -0.884 8.758 90 HD23 LEU 11 HD23 LEU 11 3.677 -0.540 8.762 91 HN1 NH2 12 HN1 NH2 12 -0.166 -5.090 6.248 92 HN2 NH2 12 HN2 NH2 12 -0.018 -5.746 7.804 Start of MODEL 57 1 H1 ACE 1 HA2 ACE 1 -0.983 7.506 -3.268 2 H2 ACE 1 HA3 ACE 1 -0.475 7.478 -4.956 3 H3 ACE 1 HA1 ACE 1 0.676 7.079 -3.683 4 H LEU 2 HN LEU 2 -0.032 5.375 -5.928 5 HA LEU 2 HA LEU 2 -1.872 3.305 -5.044 6 HB2 LEU 2 HB2 LEU 2 -1.513 3.639 -7.385 7 HB3 LEU 2 HB1 LEU 2 0.239 3.592 -7.190 8 HG LEU 2 HG LEU 2 0.102 1.217 -6.523 9 HD11 LEU 2 HD11 LEU 2 -1.856 0.377 -5.804 10 HD12 LEU 2 HD12 LEU 2 -2.537 0.599 -7.415 11 HD13 LEU 2 HD13 LEU 2 -2.665 1.888 -6.220 12 HD21 LEU 2 HD21 LEU 2 -1.000 0.439 -8.808 13 HD22 LEU 2 HD22 LEU 2 0.513 1.345 -8.809 14 HD23 LEU 2 HD23 LEU 2 -1.010 2.171 -9.141 15 H VAL 3 HN VAL 3 1.682 3.593 -5.221 16 HA VAL 3 HA VAL 3 2.183 1.008 -3.997 17 HB VAL 3 HB VAL 3 3.709 2.444 -5.474 18 HG11 VAL 3 HG11 VAL 3 4.037 3.901 -2.834 19 HG12 VAL 3 HG12 VAL 3 3.406 4.580 -4.335 20 HG13 VAL 3 HG13 VAL 3 5.100 4.102 -4.226 21 HG21 VAL 3 HG21 VAL 3 4.392 0.934 -3.034 22 HG22 VAL 3 HG22 VAL 3 5.675 1.999 -3.608 23 HG23 VAL 3 HG23 VAL 3 5.015 0.761 -4.676 24 H GLY 4 HN GLY 4 1.378 4.174 -2.843 25 HA2 GLY 4 HA2 GLY 4 2.383 3.818 -0.132 26 HA3 GLY 4 HA1 GLY 4 1.278 5.088 -0.671 27 H ARG 5 HN ARG 5 -0.819 3.651 -1.707 28 HA ARG 5 HA ARG 5 -2.242 2.806 0.659 29 HB2 ARG 5 HB2 ARG 5 -2.778 3.528 -1.992 30 HB3 ARG 5 HB1 ARG 5 -3.277 1.838 -1.900 31 HG2 ARG 5 HG2 ARG 5 -5.139 2.448 -0.798 32 HG3 ARG 5 HG1 ARG 5 -4.149 3.142 0.487 33 HD2 ARG 5 HD2 ARG 5 -4.797 5.212 -0.158 34 HD3 ARG 5 HD1 ARG 5 -4.068 4.931 -1.753 35 HE ARG 5 HE ARG 5 -6.464 3.488 -1.780 36 HH11 ARG 5 HH11 ARG 5 -5.669 5.961 -3.462 37 HH12 ARG 5 HH12 ARG 5 -7.026 6.992 -3.155 38 HH21 ARG 5 HH21 ARG 5 -8.139 5.154 -0.431 39 HH22 ARG 5 HH22 ARG 5 -8.423 6.539 -1.434 40 H GLN 6 HN GLN 6 -0.637 1.093 -2.012 41 HA GLN 6 HA GLN 6 -1.403 -1.569 -1.355 42 HB2 GLN 6 HB2 GLN 6 0.667 -0.135 -2.893 43 HB3 GLN 6 HB1 GLN 6 1.159 -1.739 -2.355 44 HG2 GLN 6 HG2 GLN 6 -1.166 -2.500 -3.244 45 HG3 GLN 6 HG1 GLN 6 -1.146 -0.977 -4.135 46 HE21 GLN 6 HE21 GLN 6 0.000 -4.221 -4.160 47 HE22 GLN 6 HE22 GLN 6 1.089 -4.063 -5.452 48 H LEU 7 HN LEU 7 1.530 0.266 -0.421 49 HA LEU 7 HA LEU 7 2.660 -1.700 1.282 50 HB2 LEU 7 HB2 LEU 7 3.051 1.017 0.506 51 HB3 LEU 7 HB1 LEU 7 3.148 0.949 2.265 52 HG LEU 7 HG LEU 7 5.363 0.520 1.472 53 HD11 LEU 7 HD11 LEU 7 3.864 -1.419 2.880 54 HD12 LEU 7 HD12 LEU 7 5.615 -1.204 2.898 55 HD13 LEU 7 HD13 LEU 7 4.874 -2.313 1.744 56 HD21 LEU 7 HD21 LEU 7 4.987 0.032 -0.842 57 HD22 LEU 7 HD22 LEU 7 3.987 -1.369 -0.455 58 HD23 LEU 7 HD23 LEU 7 5.725 -1.417 -0.159 59 H GLU 8 HN GLU 8 0.288 0.879 2.011 60 HA GLU 8 HA GLU 8 0.228 0.332 4.855 61 HB2 GLU 8 HB2 GLU 8 -1.170 1.990 2.842 62 HB3 GLU 8 HB1 GLU 8 -2.165 1.542 4.228 63 HG2 GLU 8 HG2 GLU 8 0.531 2.356 5.016 64 HG3 GLU 8 HG1 GLU 8 -0.333 3.632 4.158 65 H GLU 9 HN GLU 9 -1.242 -1.133 2.076 66 HA GLU 9 HA GLU 9 -3.227 -2.566 3.774 67 HB2 GLU 9 HB2 GLU 9 -2.905 -1.784 0.960 68 HB3 GLU 9 HB1 GLU 9 -3.470 -3.445 1.155 69 HG2 GLU 9 HG2 GLU 9 -5.492 -2.792 1.946 70 HG3 GLU 9 HG1 GLU 9 -4.788 -1.525 2.952 71 H PHE 10 HN PHE 10 -0.093 -2.917 2.494 72 HA PHE 10 HA PHE 10 -0.210 -5.898 2.514 73 HB2 PHE 10 HB2 PHE 10 1.263 -3.797 1.141 74 HB3 PHE 10 HB1 PHE 10 2.368 -4.959 1.874 75 HD1 PHE 10 HD1 PHE 10 2.085 -7.421 1.374 76 HD2 PHE 10 HD2 PHE 10 -0.025 -4.365 -0.782 77 HE1 PHE 10 HE1 PHE 10 1.606 -9.036 -0.444 78 HE2 PHE 10 HE2 PHE 10 -0.509 -5.981 -2.601 79 HZ PHE 10 HZ PHE 10 0.307 -8.316 -2.432 80 H LEU 11 HN LEU 11 0.716 -3.200 4.460 81 HA LEU 11 HA LEU 11 2.935 -4.301 5.899 82 HB2 LEU 11 HB2 LEU 11 0.927 -2.140 6.165 83 HB3 LEU 11 HB1 LEU 11 1.657 -2.670 7.682 84 HG LEU 11 HG LEU 11 3.242 -1.909 5.212 85 HD11 LEU 11 HD11 LEU 11 3.127 0.253 5.840 86 HD12 LEU 11 HD12 LEU 11 3.522 -0.155 7.510 87 HD13 LEU 11 HD13 LEU 11 1.847 -0.209 6.961 88 HD21 LEU 11 HD21 LEU 11 3.968 -2.559 8.082 89 HD22 LEU 11 HD22 LEU 11 5.088 -1.791 6.957 90 HD23 LEU 11 HD23 LEU 11 4.481 -3.413 6.625 91 HN1 NH2 12 HN1 NH2 12 -0.036 -3.739 7.753 92 HN2 NH2 12 HN2 NH2 12 -0.147 -5.304 8.402 Start of MODEL 58 1 H1 ACE 1 HA2 ACE 1 -1.149 7.762 -3.963 2 H2 ACE 1 HA3 ACE 1 0.398 7.374 -4.718 3 H3 ACE 1 HA1 ACE 1 0.231 7.306 -2.963 4 H LEU 2 HN LEU 2 -0.089 5.538 -5.890 5 HA LEU 2 HA LEU 2 -1.875 3.464 -4.927 6 HB2 LEU 2 HB2 LEU 2 -0.144 4.063 -7.257 7 HB3 LEU 2 HB1 LEU 2 -0.424 2.348 -6.952 8 HG LEU 2 HG LEU 2 -2.920 3.001 -6.734 9 HD11 LEU 2 HD11 LEU 2 -1.998 5.341 -8.414 10 HD12 LEU 2 HD12 LEU 2 -2.303 5.484 -6.683 11 HD13 LEU 2 HD13 LEU 2 -3.614 5.034 -7.775 12 HD21 LEU 2 HD21 LEU 2 -1.919 3.450 -9.524 13 HD22 LEU 2 HD22 LEU 2 -3.230 2.414 -8.962 14 HD23 LEU 2 HD23 LEU 2 -1.554 1.915 -8.736 15 H VAL 3 HN VAL 3 1.651 3.862 -5.101 16 HA VAL 3 HA VAL 3 2.296 1.225 -4.105 17 HB VAL 3 HB VAL 3 3.867 3.816 -3.916 18 HG11 VAL 3 HG11 VAL 3 5.245 2.334 -2.849 19 HG12 VAL 3 HG12 VAL 3 5.646 1.850 -4.496 20 HG13 VAL 3 HG13 VAL 3 4.460 0.929 -3.571 21 HG21 VAL 3 HG21 VAL 3 4.054 3.832 -6.164 22 HG22 VAL 3 HG22 VAL 3 2.827 2.566 -6.229 23 HG23 VAL 3 HG23 VAL 3 4.537 2.135 -6.173 24 H GLY 4 HN GLY 4 1.369 4.258 -2.636 25 HA2 GLY 4 HA2 GLY 4 2.289 3.559 0.046 26 HA3 GLY 4 HA1 GLY 4 1.241 4.918 -0.369 27 H ARG 5 HN ARG 5 -0.872 3.685 -1.612 28 HA ARG 5 HA ARG 5 -2.449 2.710 0.563 29 HB2 ARG 5 HB2 ARG 5 -2.622 3.094 -2.353 30 HB3 ARG 5 HB1 ARG 5 -3.646 1.788 -1.755 31 HG2 ARG 5 HG2 ARG 5 -3.806 4.062 0.020 32 HG3 ARG 5 HG1 ARG 5 -4.181 4.553 -1.633 33 HD2 ARG 5 HD2 ARG 5 -6.127 3.351 -1.674 34 HD3 ARG 5 HD1 ARG 5 -5.415 1.993 -0.778 35 HE ARG 5 HE ARG 5 -6.226 4.559 0.540 36 HH11 ARG 5 HH21 ARG 5 -7.395 1.517 0.251 37 HH12 ARG 5 HH22 ARG 5 -7.296 1.084 1.925 38 HH21 ARG 5 HH11 ARG 5 -5.398 3.853 2.800 39 HH22 ARG 5 HH12 ARG 5 -6.165 2.407 3.369 40 H GLN 6 HN GLN 6 -0.801 0.994 -2.103 41 HA GLN 6 HA GLN 6 -1.619 -1.652 -1.371 42 HB2 GLN 6 HB2 GLN 6 0.175 -0.284 -3.201 43 HB3 GLN 6 HB1 GLN 6 0.927 -1.751 -2.573 44 HG2 GLN 6 HG2 GLN 6 -0.269 -2.537 -4.437 45 HG3 GLN 6 HG1 GLN 6 -1.366 -2.872 -3.098 46 HE21 GLN 6 HE21 GLN 6 -3.244 -1.430 -2.827 47 HE22 GLN 6 HE22 GLN 6 -3.773 -0.448 -4.106 48 H LEU 7 HN LEU 7 1.504 0.036 -0.753 49 HA LEU 7 HA LEU 7 2.694 -1.931 0.878 50 HB2 LEU 7 HB2 LEU 7 2.897 0.977 0.407 51 HB3 LEU 7 HB1 LEU 7 3.526 0.450 1.967 52 HG LEU 7 HG LEU 7 4.287 -1.216 -0.370 53 HD11 LEU 7 HD11 LEU 7 5.327 1.597 0.081 54 HD12 LEU 7 HD12 LEU 7 4.546 0.974 -1.374 55 HD13 LEU 7 HD13 LEU 7 6.147 0.393 -0.915 56 HD21 LEU 7 HD21 LEU 7 5.869 -1.871 1.104 57 HD22 LEU 7 HD22 LEU 7 5.052 -0.876 2.311 58 HD23 LEU 7 HD23 LEU 7 6.386 -0.207 1.372 59 H GLU 8 HN GLU 8 0.540 0.756 1.850 60 HA GLU 8 HA GLU 8 0.549 0.120 4.659 61 HB2 GLU 8 HB2 GLU 8 -0.118 2.294 3.658 62 HB3 GLU 8 HB1 GLU 8 -1.516 1.512 2.917 63 HG2 GLU 8 HG2 GLU 8 -2.513 1.058 5.034 64 HG3 GLU 8 HG1 GLU 8 -1.023 1.438 5.898 65 H GLU 9 HN GLU 9 -1.144 -1.148 1.889 66 HA GLU 9 HA GLU 9 -3.250 -2.474 3.436 67 HB2 GLU 9 HB2 GLU 9 -3.092 -1.656 0.917 68 HB3 GLU 9 HB1 GLU 9 -2.399 -3.258 0.664 69 HG2 GLU 9 HG2 GLU 9 -4.716 -3.586 0.330 70 HG3 GLU 9 HG1 GLU 9 -4.446 -4.133 1.985 71 H PHE 10 HN PHE 10 -0.002 -3.174 2.408 72 HA PHE 10 HA PHE 10 -0.295 -6.061 3.096 73 HB2 PHE 10 HB2 PHE 10 0.802 -5.211 0.966 74 HB3 PHE 10 HB1 PHE 10 2.078 -4.535 1.980 75 HD1 PHE 10 HD1 PHE 10 0.165 -7.764 2.066 76 HD2 PHE 10 HD2 PHE 10 4.000 -5.843 1.846 77 HE1 PHE 10 HE1 PHE 10 1.279 -9.978 2.149 78 HE2 PHE 10 HE2 PHE 10 5.115 -8.057 1.929 79 HZ PHE 10 HZ PHE 10 3.754 -10.125 2.080 80 H LEU 11 HN LEU 11 0.600 -3.104 4.487 81 HA LEU 11 HA LEU 11 2.063 -2.523 6.287 82 HB2 LEU 11 HB2 LEU 11 1.111 -3.511 8.272 83 HB3 LEU 11 HB1 LEU 11 -0.181 -3.368 7.083 84 HG LEU 11 HG LEU 11 1.317 -5.910 6.955 85 HD11 LEU 11 HD11 LEU 11 1.361 -5.800 9.328 86 HD12 LEU 11 HD12 LEU 11 -0.059 -6.771 8.944 87 HD13 LEU 11 HD13 LEU 11 -0.246 -5.078 9.401 88 HD21 LEU 11 HD21 LEU 11 -0.585 -6.030 5.673 89 HD22 LEU 11 HD22 LEU 11 -1.449 -4.854 6.663 90 HD23 LEU 11 HD23 LEU 11 -1.305 -6.527 7.203 91 HN1 NH2 12 HN1 NH2 12 2.808 -4.632 8.355 92 HN2 NH2 12 HN2 NH2 12 4.140 -5.448 7.690 Start of MODEL 59 1 H1 ACE 1 HA2 ACE 1 -0.654 7.779 -3.938 2 H2 ACE 1 HA3 ACE 1 0.840 7.290 -4.740 3 H3 ACE 1 HA1 ACE 1 0.724 7.233 -2.981 4 H LEU 2 HN LEU 2 0.129 5.516 -5.912 5 HA LEU 2 HA LEU 2 -1.748 3.558 -4.947 6 HB2 LEU 2 HB2 LEU 2 -0.479 4.238 -7.323 7 HB3 LEU 2 HB1 LEU 2 0.237 2.676 -6.931 8 HG LEU 2 HG LEU 2 -1.668 2.067 -8.158 9 HD11 LEU 2 HD11 LEU 2 -2.847 0.784 -6.660 10 HD12 LEU 2 HD12 LEU 2 -3.121 2.136 -5.558 11 HD13 LEU 2 HD13 LEU 2 -1.562 1.312 -5.574 12 HD21 LEU 2 HD21 LEU 2 -3.550 3.352 -8.397 13 HD22 LEU 2 HD22 LEU 2 -2.503 4.612 -7.745 14 HD23 LEU 2 HD23 LEU 2 -3.616 3.756 -6.680 15 H VAL 3 HN VAL 3 1.780 3.832 -4.884 16 HA VAL 3 HA VAL 3 2.279 1.166 -3.859 17 HB VAL 3 HB VAL 3 4.517 2.022 -3.553 18 HG11 VAL 3 HG11 VAL 3 3.246 2.026 -5.934 19 HG12 VAL 3 HG12 VAL 3 4.946 2.461 -5.757 20 HG13 VAL 3 HG13 VAL 3 3.718 3.724 -5.850 21 HG21 VAL 3 HG21 VAL 3 3.962 4.059 -2.316 22 HG22 VAL 3 HG22 VAL 3 3.233 4.763 -3.758 23 HG23 VAL 3 HG23 VAL 3 4.971 4.470 -3.704 24 H GLY 4 HN GLY 4 1.276 4.183 -2.467 25 HA2 GLY 4 HA2 GLY 4 2.055 3.494 0.268 26 HA3 GLY 4 HA1 GLY 4 1.070 4.879 -0.212 27 H ARG 5 HN ARG 5 -0.972 3.563 -1.630 28 HA ARG 5 HA ARG 5 -2.694 2.708 0.507 29 HB2 ARG 5 HB2 ARG 5 -2.719 3.018 -2.434 30 HB3 ARG 5 HB1 ARG 5 -3.836 1.794 -1.824 31 HG2 ARG 5 HG2 ARG 5 -4.011 4.055 -0.093 32 HG3 ARG 5 HG1 ARG 5 -4.120 4.643 -1.752 33 HD2 ARG 5 HD2 ARG 5 -6.368 4.100 -1.151 34 HD3 ARG 5 HD1 ARG 5 -5.822 2.714 -2.115 35 HE ARG 5 HE ARG 5 -5.124 1.758 0.226 36 HH11 ARG 5 HH21 ARG 5 -7.056 4.419 0.650 37 HH12 ARG 5 HH22 ARG 5 -8.333 3.606 1.492 38 HH21 ARG 5 HH11 ARG 5 -7.097 0.430 0.841 39 HH22 ARG 5 HH12 ARG 5 -8.356 1.346 1.602 40 H GLN 6 HN GLN 6 -1.006 0.873 -2.071 41 HA GLN 6 HA GLN 6 -1.935 -1.704 -1.105 42 HB2 GLN 6 HB2 GLN 6 -0.526 -2.546 -2.847 43 HB3 GLN 6 HB1 GLN 6 -1.167 -1.014 -3.443 44 HG2 GLN 6 HG2 GLN 6 0.903 0.132 -2.769 45 HG3 GLN 6 HG1 GLN 6 1.547 -1.384 -2.136 46 HE21 GLN 6 HE21 GLN 6 3.019 -2.254 -3.590 47 HE22 GLN 6 HE22 GLN 6 2.850 -2.232 -5.280 48 H LEU 7 HN LEU 7 1.076 0.187 -0.692 49 HA LEU 7 HA LEU 7 2.563 -1.798 0.715 50 HB2 LEU 7 HB2 LEU 7 3.580 0.238 -0.133 51 HB3 LEU 7 HB1 LEU 7 2.510 1.235 0.854 52 HG LEU 7 HG LEU 7 4.042 -0.758 2.389 53 HD11 LEU 7 HD11 LEU 7 5.910 1.306 2.064 54 HD12 LEU 7 HD12 LEU 7 5.393 0.908 0.425 55 HD13 LEU 7 HD13 LEU 7 6.060 -0.347 1.469 56 HD21 LEU 7 HD21 LEU 7 2.726 1.716 2.772 57 HD22 LEU 7 HD22 LEU 7 4.434 2.017 3.099 58 HD23 LEU 7 HD23 LEU 7 3.575 0.760 3.987 59 H GLU 8 HN GLU 8 0.214 0.612 1.825 60 HA GLU 8 HA GLU 8 0.510 -0.082 4.630 61 HB2 GLU 8 HB2 GLU 8 -0.300 2.102 4.135 62 HB3 GLU 8 HB1 GLU 8 -1.443 1.489 2.937 63 HG2 GLU 8 HG2 GLU 8 -3.028 1.081 4.500 64 HG3 GLU 8 HG1 GLU 8 -1.864 0.349 5.604 65 H GLU 9 HN GLU 9 -1.360 -1.201 1.904 66 HA GLU 9 HA GLU 9 -3.372 -2.656 3.381 67 HB2 GLU 9 HB2 GLU 9 -3.096 -1.973 0.844 68 HB3 GLU 9 HB1 GLU 9 -2.231 -3.507 0.723 69 HG2 GLU 9 HG2 GLU 9 -4.834 -3.571 2.157 70 HG3 GLU 9 HG1 GLU 9 -4.907 -3.314 0.413 71 H PHE 10 HN PHE 10 -0.134 -3.374 2.188 72 HA PHE 10 HA PHE 10 -0.218 -6.059 3.505 73 HB2 PHE 10 HB2 PHE 10 0.825 -4.991 1.068 74 HB3 PHE 10 HB1 PHE 10 2.192 -5.534 2.043 75 HD1 PHE 10 HD2 PHE 10 1.420 -7.819 3.466 76 HD2 PHE 10 HD1 PHE 10 0.104 -6.614 -0.439 77 HE1 PHE 10 HE2 PHE 10 0.873 -10.176 2.924 78 HE2 PHE 10 HE1 PHE 10 -0.444 -8.974 -0.981 79 HZ PHE 10 HZ PHE 10 -0.060 -10.753 0.701 80 H LEU 11 HN LEU 11 0.562 -2.949 4.273 81 HA LEU 11 HA LEU 11 2.334 -3.774 6.466 82 HB2 LEU 11 HB2 LEU 11 3.508 -3.278 4.055 83 HB3 LEU 11 HB1 LEU 11 3.524 -1.660 4.757 84 HG LEU 11 HG LEU 11 4.589 -2.584 6.805 85 HD11 LEU 11 HD11 LEU 11 4.188 -5.119 5.262 86 HD12 LEU 11 HD12 LEU 11 4.007 -4.822 6.992 87 HD13 LEU 11 HD13 LEU 11 5.616 -4.984 6.287 88 HD21 LEU 11 HD21 LEU 11 5.777 -2.576 4.115 89 HD22 LEU 11 HD22 LEU 11 6.665 -3.567 5.272 90 HD23 LEU 11 HD23 LEU 11 6.378 -1.859 5.609 91 HN1 NH2 12 HN1 NH2 12 3.338 -0.820 6.401 92 HN2 NH2 12 HN2 NH2 12 2.019 0.072 6.987 Start of MODEL 60 1 H1 ACE 1 HA2 ACE 1 -0.013 7.529 -4.560 2 H2 ACE 1 HA3 ACE 1 0.503 7.086 -2.932 3 H3 ACE 1 HA1 ACE 1 -1.159 7.601 -3.220 4 H LEU 2 HN LEU 2 0.174 5.603 -5.673 5 HA LEU 2 HA LEU 2 -1.748 3.489 -5.115 6 HB2 LEU 2 HB2 LEU 2 0.436 4.053 -7.116 7 HB3 LEU 2 HB1 LEU 2 -0.344 2.471 -7.085 8 HG LEU 2 HG LEU 2 -1.986 4.999 -7.138 9 HD11 LEU 2 HD11 LEU 2 -2.062 4.845 -9.579 10 HD12 LEU 2 HD12 LEU 2 -0.962 3.467 -9.548 11 HD13 LEU 2 HD13 LEU 2 -0.393 5.061 -9.052 12 HD21 LEU 2 HD21 LEU 2 -3.734 3.577 -7.758 13 HD22 LEU 2 HD22 LEU 2 -2.807 2.539 -6.675 14 HD23 LEU 2 HD23 LEU 2 -2.642 2.361 -8.422 15 H VAL 3 HN VAL 3 1.815 3.740 -5.042 16 HA VAL 3 HA VAL 3 2.204 1.065 -3.981 17 HB VAL 3 HB VAL 3 3.757 3.484 -4.679 18 HG11 VAL 3 HG11 VAL 3 5.772 2.327 -3.391 19 HG12 VAL 3 HG12 VAL 3 4.482 1.806 -2.307 20 HG13 VAL 3 HG13 VAL 3 4.757 3.526 -2.587 21 HG21 VAL 3 HG21 VAL 3 3.453 0.952 -5.660 22 HG22 VAL 3 HG22 VAL 3 4.963 0.789 -4.763 23 HG23 VAL 3 HG23 VAL 3 4.821 1.999 -6.038 24 H GLY 4 HN GLY 4 1.358 4.148 -2.641 25 HA2 GLY 4 HA2 GLY 4 2.193 3.523 0.092 26 HA3 GLY 4 HA1 GLY 4 1.203 4.901 -0.401 27 H ARG 5 HN ARG 5 -0.825 3.513 -1.779 28 HA ARG 5 HA ARG 5 -2.542 2.707 0.397 29 HB2 ARG 5 HB2 ARG 5 -2.848 3.606 -2.148 30 HB3 ARG 5 HB1 ARG 5 -3.122 1.882 -2.405 31 HG2 ARG 5 HG2 ARG 5 -5.265 2.434 -1.820 32 HG3 ARG 5 HG1 ARG 5 -4.622 2.250 -0.186 33 HD2 ARG 5 HD2 ARG 5 -4.059 4.913 -1.225 34 HD3 ARG 5 HD1 ARG 5 -5.801 4.568 -1.232 35 HE ARG 5 HE ARG 5 -4.364 3.758 1.212 36 HH11 ARG 5 HH21 ARG 5 -7.236 4.928 0.171 37 HH12 ARG 5 HH22 ARG 5 -7.379 6.213 1.324 38 HH21 ARG 5 HH11 ARG 5 -4.109 5.925 2.443 39 HH22 ARG 5 HH12 ARG 5 -5.609 6.775 2.612 40 H GLN 6 HN GLN 6 -0.969 0.883 -2.255 41 HA GLN 6 HA GLN 6 -1.845 -1.714 -1.390 42 HB2 GLN 6 HB2 GLN 6 -0.275 -0.490 -3.443 43 HB3 GLN 6 HB1 GLN 6 0.670 -1.812 -2.755 44 HG2 GLN 6 HG2 GLN 6 -0.698 -2.705 -4.555 45 HG3 GLN 6 HG1 GLN 6 -1.328 -3.305 -3.020 46 HE21 GLN 6 HE21 GLN 6 -3.579 -3.256 -3.063 47 HE22 GLN 6 HE22 GLN 6 -4.515 -2.019 -3.748 48 H LEU 7 HN LEU 7 1.250 0.038 -0.896 49 HA LEU 7 HA LEU 7 2.520 -1.980 0.684 50 HB2 LEU 7 HB2 LEU 7 3.593 -0.007 -0.408 51 HB3 LEU 7 HB1 LEU 7 2.794 1.045 0.764 52 HG LEU 7 HG LEU 7 3.986 0.021 2.597 53 HD11 LEU 7 HD11 LEU 7 4.660 -2.009 0.501 54 HD12 LEU 7 HD12 LEU 7 4.162 -2.252 2.176 55 HD13 LEU 7 HD13 LEU 7 5.810 -1.738 1.811 56 HD21 LEU 7 HD21 LEU 7 5.830 1.246 2.152 57 HD22 LEU 7 HD22 LEU 7 5.227 1.426 0.505 58 HD23 LEU 7 HD23 LEU 7 6.341 0.117 0.898 59 H GLU 8 HN GLU 8 0.537 0.841 1.606 60 HA GLU 8 HA GLU 8 0.689 0.483 4.440 61 HB2 GLU 8 HB2 GLU 8 -0.152 2.476 3.111 62 HB3 GLU 8 HB1 GLU 8 -1.618 1.554 2.779 63 HG2 GLU 8 HG2 GLU 8 -0.844 1.615 5.623 64 HG3 GLU 8 HG1 GLU 8 -1.276 3.189 4.956 65 H GLU 9 HN GLU 9 -1.192 -1.031 1.908 66 HA GLU 9 HA GLU 9 -3.018 -2.404 3.765 67 HB2 GLU 9 HB2 GLU 9 -3.240 -1.619 1.219 68 HB3 GLU 9 HB1 GLU 9 -2.558 -3.217 0.913 69 HG2 GLU 9 HG2 GLU 9 -4.771 -3.822 0.991 70 HG3 GLU 9 HG1 GLU 9 -4.429 -3.902 2.720 71 H PHE 10 HN PHE 10 0.090 -2.885 2.345 72 HA PHE 10 HA PHE 10 0.199 -5.789 2.599 73 HB2 PHE 10 HB2 PHE 10 1.507 -4.261 1.038 74 HB3 PHE 10 HB1 PHE 10 2.433 -3.742 2.444 75 HD1 PHE 10 HD2 PHE 10 3.832 -5.387 3.704 76 HD2 PHE 10 HD1 PHE 10 1.860 -6.408 0.026 77 HE1 PHE 10 HE2 PHE 10 5.294 -7.377 3.472 78 HE2 PHE 10 HE1 PHE 10 3.323 -8.396 -0.206 79 HZ PHE 10 HZ PHE 10 5.040 -8.881 1.516 80 H LEU 11 HN LEU 11 0.913 -3.000 4.621 81 HA LEU 11 HA LEU 11 2.380 -4.570 6.637 82 HB2 LEU 11 HB2 LEU 11 1.713 -1.776 6.010 83 HB3 LEU 11 HB1 LEU 11 1.689 -2.126 7.738 84 HG LEU 11 HG LEU 11 3.976 -3.322 6.335 85 HD11 LEU 11 HD11 LEU 11 3.867 -0.308 6.620 86 HD12 LEU 11 HD12 LEU 11 3.635 -1.149 5.086 87 HD13 LEU 11 HD13 LEU 11 5.177 -1.270 5.934 88 HD21 LEU 11 HD21 LEU 11 5.110 -2.055 8.285 89 HD22 LEU 11 HD22 LEU 11 3.991 -3.353 8.706 90 HD23 LEU 11 HD23 LEU 11 3.472 -1.671 8.813 91 HN1 NH2 12 HN1 NH2 12 -0.945 -3.393 6.156 92 HN2 NH2 12 HN2 NH2 12 -1.587 -4.082 7.568 Start of MODEL 61 1 H1 ACE 1 HA2 ACE 1 -0.012 7.617 -4.884 2 H2 ACE 1 HA3 ACE 1 1.103 7.136 -3.605 3 H3 ACE 1 HA1 ACE 1 -0.494 7.761 -3.193 4 H LEU 2 HN LEU 2 -0.368 5.665 -5.925 5 HA LEU 2 HA LEU 2 -2.130 3.733 -4.727 6 HB2 LEU 2 HB2 LEU 2 -1.439 2.434 -6.845 7 HB3 LEU 2 HB1 LEU 2 -2.159 4.023 -7.099 8 HG LEU 2 HG LEU 2 0.685 4.303 -6.735 9 HD11 LEU 2 HD11 LEU 2 1.252 2.248 -7.618 10 HD12 LEU 2 HD12 LEU 2 1.026 3.142 -9.121 11 HD13 LEU 2 HD13 LEU 2 -0.260 2.100 -8.513 12 HD21 LEU 2 HD21 LEU 2 -1.091 5.759 -7.933 13 HD22 LEU 2 HD22 LEU 2 -0.876 4.657 -9.293 14 HD23 LEU 2 HD23 LEU 2 0.489 5.605 -8.702 15 H VAL 3 HN VAL 3 1.362 3.986 -5.039 16 HA VAL 3 HA VAL 3 1.905 1.242 -4.195 17 HB VAL 3 HB VAL 3 3.421 2.679 -5.578 18 HG11 VAL 3 HG11 VAL 3 4.345 4.645 -4.793 19 HG12 VAL 3 HG12 VAL 3 4.259 4.136 -3.107 20 HG13 VAL 3 HG13 VAL 3 2.805 4.691 -3.934 21 HG21 VAL 3 HG21 VAL 3 5.501 2.255 -4.105 22 HG22 VAL 3 HG22 VAL 3 4.506 0.856 -4.511 23 HG23 VAL 3 HG23 VAL 3 4.371 1.603 -2.919 24 H GLY 4 HN GLY 4 1.260 4.301 -2.655 25 HA2 GLY 4 HA2 GLY 4 2.348 3.583 -0.051 26 HA3 GLY 4 HA1 GLY 4 1.264 4.941 -0.384 27 H ARG 5 HN ARG 5 -0.902 3.687 -1.520 28 HA ARG 5 HA ARG 5 -2.336 2.657 0.742 29 HB2 ARG 5 HB2 ARG 5 -2.709 3.050 -2.181 30 HB3 ARG 5 HB1 ARG 5 -3.767 1.853 -1.432 31 HG2 ARG 5 HG2 ARG 5 -4.722 3.427 0.032 32 HG3 ARG 5 HG1 ARG 5 -3.387 4.563 -0.172 33 HD2 ARG 5 HD2 ARG 5 -4.849 3.888 -2.664 34 HD3 ARG 5 HD1 ARG 5 -5.763 4.833 -1.470 35 HE ARG 5 HE ARG 5 -3.110 5.897 -1.680 36 HH11 ARG 5 HH21 ARG 5 -6.187 6.846 -2.123 37 HH12 ARG 5 HH22 ARG 5 -5.935 7.777 -3.562 38 HH21 ARG 5 HH11 ARG 5 -2.726 6.577 -4.098 39 HH22 ARG 5 HH12 ARG 5 -3.976 7.628 -4.678 40 H GLN 6 HN GLN 6 -0.720 1.085 -2.014 41 HA GLN 6 HA GLN 6 -1.534 -1.608 -1.465 42 HB2 GLN 6 HB2 GLN 6 -0.563 -0.830 -3.582 43 HB3 GLN 6 HB1 GLN 6 0.945 -0.422 -2.761 44 HG2 GLN 6 HG2 GLN 6 0.756 -2.992 -2.007 45 HG3 GLN 6 HG1 GLN 6 -0.130 -3.092 -3.529 46 HE21 GLN 6 HE21 GLN 6 1.174 -3.430 -5.331 47 HE22 GLN 6 HE22 GLN 6 2.814 -3.007 -5.441 48 H LEU 7 HN LEU 7 1.657 -0.084 -0.833 49 HA LEU 7 HA LEU 7 2.790 -2.046 0.801 50 HB2 LEU 7 HB2 LEU 7 3.084 0.784 0.240 51 HB3 LEU 7 HB1 LEU 7 3.425 0.463 1.941 52 HG LEU 7 HG LEU 7 4.854 -1.517 1.056 53 HD11 LEU 7 HD11 LEU 7 5.815 -0.550 -1.272 54 HD12 LEU 7 HD12 LEU 7 4.136 -0.031 -1.418 55 HD13 LEU 7 HD13 LEU 7 4.515 -1.740 -1.202 56 HD21 LEU 7 HD21 LEU 7 5.439 1.069 1.786 57 HD22 LEU 7 HD22 LEU 7 6.188 0.968 0.193 58 HD23 LEU 7 HD23 LEU 7 6.648 -0.173 1.456 59 H GLU 8 HN GLU 8 0.607 0.606 1.768 60 HA GLU 8 HA GLU 8 0.520 -0.055 4.562 61 HB2 GLU 8 HB2 GLU 8 -0.410 1.934 2.875 62 HB3 GLU 8 HB1 GLU 8 -1.898 1.115 3.348 63 HG2 GLU 8 HG2 GLU 8 -1.410 1.431 5.691 64 HG3 GLU 8 HG1 GLU 8 0.206 2.033 5.323 65 H GLU 9 HN GLU 9 -1.052 -1.295 1.710 66 HA GLU 9 HA GLU 9 -3.235 -2.680 3.007 67 HB2 GLU 9 HB2 GLU 9 -2.537 -2.071 0.463 68 HB3 GLU 9 HB1 GLU 9 -1.957 -3.736 0.524 69 HG2 GLU 9 HG2 GLU 9 -4.228 -3.840 -0.236 70 HG3 GLU 9 HG1 GLU 9 -4.238 -4.377 1.443 71 H PHE 10 HN PHE 10 0.139 -3.375 2.327 72 HA PHE 10 HA PHE 10 -0.116 -6.151 3.379 73 HB2 PHE 10 HB2 PHE 10 1.159 -5.507 1.275 74 HB3 PHE 10 HB1 PHE 10 2.303 -4.658 2.315 75 HD1 PHE 10 HD1 PHE 10 0.497 -7.870 2.930 76 HD2 PHE 10 HD2 PHE 10 4.272 -5.954 2.208 77 HE1 PHE 10 HE1 PHE 10 1.669 -10.006 3.394 78 HE2 PHE 10 HE2 PHE 10 5.444 -8.090 2.671 79 HZ PHE 10 HZ PHE 10 4.143 -10.116 3.264 80 H LEU 11 HN LEU 11 0.482 -3.020 4.508 81 HA LEU 11 HA LEU 11 1.591 -4.085 7.055 82 HB2 LEU 11 HB2 LEU 11 3.403 -3.369 5.379 83 HB3 LEU 11 HB1 LEU 11 2.817 -1.722 5.617 84 HG LEU 11 HG LEU 11 3.059 -2.418 8.190 85 HD11 LEU 11 HD11 LEU 11 4.099 -4.662 6.930 86 HD12 LEU 11 HD12 LEU 11 4.385 -4.205 8.609 87 HD13 LEU 11 HD13 LEU 11 5.539 -3.738 7.358 88 HD21 LEU 11 HD21 LEU 11 5.699 -1.818 7.026 89 HD22 LEU 11 HD22 LEU 11 4.731 -0.875 8.159 90 HD23 LEU 11 HD23 LEU 11 4.404 -0.779 6.429 91 HN1 NH2 12 HN1 NH2 12 -0.703 -3.421 7.717 92 HN2 NH2 12 HN2 NH2 12 -1.017 -1.785 8.037 Start of MODEL 62 1 H1 ACE 1 HA2 ACE 1 -0.711 7.715 -3.911 2 H2 ACE 1 HA3 ACE 1 -0.440 7.230 -5.585 3 H3 ACE 1 HA1 ACE 1 0.862 7.088 -4.405 4 H LEU 2 HN LEU 2 -0.952 5.134 -6.132 5 HA LEU 2 HA LEU 2 -2.266 3.436 -4.221 6 HB2 LEU 2 HB2 LEU 2 -2.781 2.193 -6.100 7 HB3 LEU 2 HB1 LEU 2 -2.313 3.696 -6.883 8 HG LEU 2 HG LEU 2 -0.211 1.603 -6.361 9 HD11 LEU 2 HD11 LEU 2 -1.698 1.582 -8.947 10 HD12 LEU 2 HD12 LEU 2 -2.429 0.764 -7.566 11 HD13 LEU 2 HD13 LEU 2 -0.833 0.275 -8.136 12 HD21 LEU 2 HD21 LEU 2 0.885 3.349 -7.348 13 HD22 LEU 2 HD22 LEU 2 -0.601 4.031 -8.007 14 HD23 LEU 2 HD23 LEU 2 0.197 2.693 -8.834 15 H VAL 3 HN VAL 3 1.036 3.847 -5.159 16 HA VAL 3 HA VAL 3 2.025 1.254 -4.309 17 HB VAL 3 HB VAL 3 3.193 4.014 -4.758 18 HG11 VAL 3 HG11 VAL 3 4.334 1.848 -3.236 19 HG12 VAL 3 HG12 VAL 3 5.029 3.429 -3.597 20 HG13 VAL 3 HG13 VAL 3 5.265 2.084 -4.714 21 HG21 VAL 3 HG21 VAL 3 3.960 1.540 -6.255 22 HG22 VAL 3 HG22 VAL 3 3.834 3.202 -6.830 23 HG23 VAL 3 HG23 VAL 3 2.375 2.243 -6.579 24 H GLY 4 HN GLY 4 1.414 4.368 -2.779 25 HA2 GLY 4 HA2 GLY 4 2.647 3.671 -0.234 26 HA3 GLY 4 HA1 GLY 4 1.589 5.057 -0.529 27 H ARG 5 HN ARG 5 -0.658 3.767 -1.553 28 HA ARG 5 HA ARG 5 -1.998 2.881 0.837 29 HB2 ARG 5 HB2 ARG 5 -2.523 2.990 -2.114 30 HB3 ARG 5 HB1 ARG 5 -3.621 2.049 -1.104 31 HG2 ARG 5 HG2 ARG 5 -2.865 4.908 -0.464 32 HG3 ARG 5 HG1 ARG 5 -4.267 4.488 -1.446 33 HD2 ARG 5 HD2 ARG 5 -4.348 2.832 0.878 34 HD3 ARG 5 HD1 ARG 5 -4.079 4.504 1.410 35 HE ARG 5 HE ARG 5 -5.997 5.020 -0.312 36 HH11 ARG 5 HH21 ARG 5 -6.591 2.124 -0.815 37 HH12 ARG 5 HH22 ARG 5 -7.878 1.818 0.304 38 HH21 ARG 5 HH11 ARG 5 -7.274 4.662 2.191 39 HH22 ARG 5 HH12 ARG 5 -8.261 3.251 2.002 40 H GLN 6 HN GLN 6 -0.454 1.209 -1.873 41 HA GLN 6 HA GLN 6 -1.256 -1.470 -1.247 42 HB2 GLN 6 HB2 GLN 6 0.620 -0.016 -2.945 43 HB3 GLN 6 HB1 GLN 6 1.323 -1.520 -2.355 44 HG2 GLN 6 HG2 GLN 6 -0.057 -2.796 -3.618 45 HG3 GLN 6 HG1 GLN 6 -1.463 -1.801 -3.241 46 HE21 GLN 6 HE21 GLN 6 1.546 -0.520 -4.644 47 HE22 GLN 6 HE22 GLN 6 0.868 -0.100 -6.144 48 H LEU 7 HN LEU 7 1.575 0.494 -0.317 49 HA LEU 7 HA LEU 7 2.969 -1.432 1.226 50 HB2 LEU 7 HB2 LEU 7 3.371 1.096 0.489 51 HB3 LEU 7 HB1 LEU 7 2.741 1.428 2.104 52 HG LEU 7 HG LEU 7 4.473 -0.547 2.709 53 HD11 LEU 7 HD11 LEU 7 6.572 -0.026 1.363 54 HD12 LEU 7 HD12 LEU 7 5.524 0.810 0.217 55 HD13 LEU 7 HD13 LEU 7 5.318 -0.918 0.502 56 HD21 LEU 7 HD21 LEU 7 5.659 2.174 2.295 57 HD22 LEU 7 HD22 LEU 7 5.744 1.119 3.707 58 HD23 LEU 7 HD23 LEU 7 4.266 2.020 3.366 59 H GLU 8 HN GLU 8 0.585 1.001 2.344 60 HA GLU 8 HA GLU 8 0.395 -0.015 5.024 61 HB2 GLU 8 HB2 GLU 8 -0.316 2.216 4.512 62 HB3 GLU 8 HB1 GLU 8 -1.361 1.658 3.206 63 HG2 GLU 8 HG2 GLU 8 -2.864 0.596 4.796 64 HG3 GLU 8 HG1 GLU 8 -1.779 0.980 6.133 65 H GLU 9 HN GLU 9 -0.946 -0.996 1.976 66 HA GLU 9 HA GLU 9 -3.117 -2.602 3.134 67 HB2 GLU 9 HB2 GLU 9 -1.907 -2.125 0.415 68 HB3 GLU 9 HB1 GLU 9 -3.052 -3.446 0.647 69 HG2 GLU 9 HG2 GLU 9 -4.750 -1.903 1.449 70 HG3 GLU 9 HG1 GLU 9 -3.606 -0.562 1.394 71 H PHE 10 HN PHE 10 0.245 -3.006 2.310 72 HA PHE 10 HA PHE 10 0.121 -5.948 2.334 73 HB2 PHE 10 HB2 PHE 10 2.240 -3.812 2.091 74 HB3 PHE 10 HB1 PHE 10 2.704 -5.488 2.349 75 HD1 PHE 10 HD2 PHE 10 0.147 -6.521 0.696 76 HD2 PHE 10 HD1 PHE 10 3.355 -3.766 -0.095 77 HE1 PHE 10 HE2 PHE 10 -0.077 -6.953 -1.727 78 HE2 PHE 10 HE1 PHE 10 3.122 -4.207 -2.521 79 HZ PHE 10 HZ PHE 10 1.412 -5.801 -3.336 80 H LEU 11 HN LEU 11 0.642 -3.299 4.516 81 HA LEU 11 HA LEU 11 1.892 -4.943 6.619 82 HB2 LEU 11 HB2 LEU 11 1.608 -2.212 5.946 83 HB3 LEU 11 HB1 LEU 11 0.756 -2.419 7.476 84 HG LEU 11 HG LEU 11 3.408 -3.753 7.232 85 HD11 LEU 11 HD11 LEU 11 3.067 -0.972 6.632 86 HD12 LEU 11 HD12 LEU 11 4.570 -1.884 6.777 87 HD13 LEU 11 HD13 LEU 11 3.865 -1.112 8.197 88 HD21 LEU 11 HD21 LEU 11 1.548 -2.850 9.277 89 HD22 LEU 11 HD22 LEU 11 3.172 -2.233 9.583 90 HD23 LEU 11 HD23 LEU 11 2.904 -3.968 9.423 91 HN1 NH2 12 HN1 NH2 12 -1.160 -5.057 5.426 92 HN2 NH2 12 HN2 NH2 12 -2.050 -5.314 6.850 Start of MODEL 63 1 H1 ACE 1 HA2 ACE 1 -0.790 7.407 -4.895 2 H2 ACE 1 HA3 ACE 1 0.508 6.998 -3.774 3 H3 ACE 1 HA1 ACE 1 -1.116 7.314 -3.165 4 H LEU 2 HN LEU 2 -0.003 5.288 -5.895 5 HA LEU 2 HA LEU 2 -1.835 3.147 -5.155 6 HB2 LEU 2 HB2 LEU 2 -0.402 4.027 -7.398 7 HB3 LEU 2 HB1 LEU 2 0.339 2.479 -6.991 8 HG LEU 2 HG LEU 2 -1.544 2.150 -8.538 9 HD11 LEU 2 HD11 LEU 2 -2.846 0.547 -7.141 10 HD12 LEU 2 HD12 LEU 2 -2.091 1.230 -5.699 11 HD13 LEU 2 HD13 LEU 2 -1.106 0.392 -6.897 12 HD21 LEU 2 HD21 LEU 2 -3.810 2.626 -6.993 13 HD22 LEU 2 HD22 LEU 2 -3.253 3.617 -8.342 14 HD23 LEU 2 HD23 LEU 2 -2.798 4.040 -6.691 15 H VAL 3 HN VAL 3 1.722 3.489 -5.209 16 HA VAL 3 HA VAL 3 2.190 0.956 -3.868 17 HB VAL 3 HB VAL 3 4.500 1.933 -3.666 18 HG11 VAL 3 HG11 VAL 3 4.878 1.444 -5.855 19 HG12 VAL 3 HG12 VAL 3 3.766 2.693 -6.417 20 HG13 VAL 3 HG13 VAL 3 3.146 1.119 -5.918 21 HG21 VAL 3 HG21 VAL 3 4.165 4.253 -5.266 22 HG22 VAL 3 HG22 VAL 3 4.697 4.178 -3.587 23 HG23 VAL 3 HG23 VAL 3 2.984 4.367 -3.962 24 H GLY 4 HN GLY 4 1.270 4.126 -2.857 25 HA2 GLY 4 HA2 GLY 4 2.261 3.907 -0.124 26 HA3 GLY 4 HA1 GLY 4 1.127 5.124 -0.722 27 H ARG 5 HN ARG 5 -0.925 3.593 -1.725 28 HA ARG 5 HA ARG 5 -2.283 2.746 0.698 29 HB2 ARG 5 HB2 ARG 5 -2.967 2.327 -2.233 30 HB3 ARG 5 HB1 ARG 5 -4.098 2.249 -0.881 31 HG2 ARG 5 HG2 ARG 5 -2.613 4.731 -0.805 32 HG3 ARG 5 HG1 ARG 5 -3.400 4.535 -2.371 33 HD2 ARG 5 HD2 ARG 5 -5.385 3.721 -0.629 34 HD3 ARG 5 HD1 ARG 5 -4.609 5.045 0.263 35 HE ARG 5 HE ARG 5 -6.264 5.452 -1.987 36 HH11 ARG 5 HH21 ARG 5 -4.304 7.231 -0.123 37 HH12 ARG 5 HH22 ARG 5 -3.647 8.241 -1.368 38 HH21 ARG 5 HH11 ARG 5 -4.899 6.310 -3.962 39 HH22 ARG 5 HH12 ARG 5 -3.983 7.720 -3.541 40 H GLN 6 HN GLN 6 -0.521 1.119 -1.888 41 HA GLN 6 HA GLN 6 -1.381 -1.573 -1.262 42 HB2 GLN 6 HB2 GLN 6 0.804 -0.223 -2.819 43 HB3 GLN 6 HB1 GLN 6 0.918 -1.959 -2.527 44 HG2 GLN 6 HG2 GLN 6 -1.439 -2.169 -3.431 45 HG3 GLN 6 HG1 GLN 6 -1.323 -0.478 -3.924 46 HE21 GLN 6 HE21 GLN 6 -1.521 -2.873 -5.705 47 HE22 GLN 6 HE22 GLN 6 -0.130 -2.840 -6.678 48 H LEU 7 HN LEU 7 1.491 0.377 -0.374 49 HA LEU 7 HA LEU 7 2.800 -1.645 1.175 50 HB2 LEU 7 HB2 LEU 7 3.381 0.847 0.294 51 HB3 LEU 7 HB1 LEU 7 2.997 1.218 1.975 52 HG LEU 7 HG LEU 7 5.341 0.755 1.926 53 HD11 LEU 7 HD11 LEU 7 4.141 -0.320 3.785 54 HD12 LEU 7 HD12 LEU 7 5.505 -1.316 3.276 55 HD13 LEU 7 HD13 LEU 7 3.865 -1.752 2.792 56 HD21 LEU 7 HD21 LEU 7 5.323 -1.966 0.917 57 HD22 LEU 7 HD22 LEU 7 6.274 -0.586 0.369 58 HD23 LEU 7 HD23 LEU 7 4.657 -0.855 -0.280 59 H GLU 8 HN GLU 8 0.731 1.088 2.243 60 HA GLU 8 HA GLU 8 0.610 0.281 4.996 61 HB2 GLU 8 HB2 GLU 8 -0.003 2.508 3.820 62 HB3 GLU 8 HB1 GLU 8 -1.542 1.736 3.441 63 HG2 GLU 8 HG2 GLU 8 -0.621 1.559 6.266 64 HG3 GLU 8 HG1 GLU 8 -1.162 3.141 5.704 65 H GLU 9 HN GLU 9 -1.029 -0.758 2.107 66 HA GLU 9 HA GLU 9 -3.120 -2.228 3.607 67 HB2 GLU 9 HB2 GLU 9 -3.627 -1.053 1.501 68 HB3 GLU 9 HB1 GLU 9 -2.402 -2.008 0.662 69 HG2 GLU 9 HG2 GLU 9 -4.402 -3.592 2.153 70 HG3 GLU 9 HG1 GLU 9 -5.045 -2.687 0.781 71 H PHE 10 HN PHE 10 0.058 -2.718 2.432 72 HA PHE 10 HA PHE 10 -0.241 -5.661 2.203 73 HB2 PHE 10 HB2 PHE 10 1.086 -4.269 0.587 74 HB3 PHE 10 HB1 PHE 10 2.174 -3.843 1.908 75 HD1 PHE 10 HD2 PHE 10 0.992 -6.568 -0.281 76 HD2 PHE 10 HD1 PHE 10 3.717 -5.467 2.853 77 HE1 PHE 10 HE2 PHE 10 2.248 -8.676 -0.632 78 HE2 PHE 10 HE1 PHE 10 4.973 -7.574 2.501 79 HZ PHE 10 HZ PHE 10 4.240 -9.180 0.758 80 H LEU 11 HN LEU 11 0.678 -3.242 4.508 81 HA LEU 11 HA LEU 11 2.523 -4.815 6.086 82 HB2 LEU 11 HB2 LEU 11 0.914 -2.316 6.322 83 HB3 LEU 11 HB1 LEU 11 1.485 -3.038 7.829 84 HG LEU 11 HG LEU 11 3.381 -2.690 5.520 85 HD11 LEU 11 HD11 LEU 11 3.677 -0.451 5.875 86 HD12 LEU 11 HD12 LEU 11 3.319 -0.574 7.597 87 HD13 LEU 11 HD13 LEU 11 2.003 -0.534 6.424 88 HD21 LEU 11 HD21 LEU 11 4.741 -2.192 7.818 89 HD22 LEU 11 HD22 LEU 11 4.542 -3.811 7.148 90 HD23 LEU 11 HD23 LEU 11 3.475 -3.252 8.435 91 HN1 NH2 12 HN1 NH2 12 -0.385 -3.703 7.741 92 HN2 NH2 12 HN2 NH2 12 -0.934 -5.236 8.219 Start of MODEL 64 1 H1 ACE 1 HA2 ACE 1 -0.918 7.733 -3.626 2 H2 ACE 1 HA3 ACE 1 -0.358 7.312 -5.245 3 H3 ACE 1 HA1 ACE 1 0.756 7.236 -3.880 4 H LEU 2 HN LEU 2 -0.773 5.255 -5.900 5 HA LEU 2 HA LEU 2 -2.102 3.368 -4.168 6 HB2 LEU 2 HB2 LEU 2 -1.122 3.557 -6.969 7 HB3 LEU 2 HB1 LEU 2 -1.336 1.926 -6.335 8 HG LEU 2 HG LEU 2 -3.494 3.973 -5.928 9 HD11 LEU 2 HD11 LEU 2 -4.018 4.058 -8.113 10 HD12 LEU 2 HD12 LEU 2 -4.041 2.297 -8.203 11 HD13 LEU 2 HD13 LEU 2 -2.536 3.175 -8.476 12 HD21 LEU 2 HD21 LEU 2 -3.857 1.953 -4.739 13 HD22 LEU 2 HD22 LEU 2 -3.273 0.964 -6.077 14 HD23 LEU 2 HD23 LEU 2 -4.834 1.777 -6.197 15 H VAL 3 HN VAL 3 1.240 3.964 -5.013 16 HA VAL 3 HA VAL 3 2.322 1.391 -4.290 17 HB VAL 3 HB VAL 3 3.391 4.231 -4.301 18 HG11 VAL 3 HG11 VAL 3 5.426 2.178 -4.417 19 HG12 VAL 3 HG12 VAL 3 4.480 2.016 -2.937 20 HG13 VAL 3 HG13 VAL 3 5.290 3.539 -3.303 21 HG21 VAL 3 HG21 VAL 3 2.722 2.823 -6.429 22 HG22 VAL 3 HG22 VAL 3 4.243 1.990 -6.109 23 HG23 VAL 3 HG23 VAL 3 4.237 3.725 -6.416 24 H GLY 4 HN GLY 4 1.478 4.319 -2.519 25 HA2 GLY 4 HA2 GLY 4 2.489 3.335 0.043 26 HA3 GLY 4 HA1 GLY 4 1.503 4.782 -0.197 27 H ARG 5 HN ARG 5 -0.625 3.539 -1.646 28 HA ARG 5 HA ARG 5 -2.301 2.612 0.482 29 HB2 ARG 5 HB2 ARG 5 -2.654 3.522 -2.041 30 HB3 ARG 5 HB1 ARG 5 -2.830 1.792 -2.339 31 HG2 ARG 5 HG2 ARG 5 -4.449 1.803 -0.328 32 HG3 ARG 5 HG1 ARG 5 -4.476 3.554 -0.527 33 HD2 ARG 5 HD2 ARG 5 -5.313 3.353 -2.795 34 HD3 ARG 5 HD1 ARG 5 -5.110 1.589 -2.756 35 HE ARG 5 HE ARG 5 -7.068 1.445 -1.431 36 HH11 ARG 5 HH11 ARG 5 -6.177 3.305 0.728 37 HH12 ARG 5 HH12 ARG 5 -7.333 4.589 0.607 38 HH21 ARG 5 HH21 ARG 5 -8.411 3.679 -2.559 39 HH22 ARG 5 HH22 ARG 5 -8.595 4.803 -1.253 40 H GLN 6 HN GLN 6 -0.336 0.934 -1.936 41 HA GLN 6 HA GLN 6 -1.239 -1.739 -1.263 42 HB2 GLN 6 HB2 GLN 6 -0.185 -0.922 -3.421 43 HB3 GLN 6 HB1 GLN 6 1.348 -0.813 -2.554 44 HG2 GLN 6 HG2 GLN 6 1.235 -3.209 -2.019 45 HG3 GLN 6 HG1 GLN 6 -0.318 -3.329 -2.849 46 HE21 GLN 6 HE21 GLN 6 0.721 -4.896 -4.362 47 HE22 GLN 6 HE22 GLN 6 1.712 -4.322 -5.616 48 H LEU 7 HN LEU 7 1.604 0.258 -0.403 49 HA LEU 7 HA LEU 7 2.935 -1.686 1.208 50 HB2 LEU 7 HB2 LEU 7 2.941 1.213 0.715 51 HB3 LEU 7 HB1 LEU 7 3.447 0.791 2.351 52 HG LEU 7 HG LEU 7 4.925 -1.008 1.127 53 HD11 LEU 7 HD11 LEU 7 3.703 -0.141 -1.082 54 HD12 LEU 7 HD12 LEU 7 5.383 -0.679 -1.114 55 HD13 LEU 7 HD13 LEU 7 5.010 1.044 -1.044 56 HD21 LEU 7 HD21 LEU 7 5.565 1.198 2.375 57 HD22 LEU 7 HD22 LEU 7 5.802 1.852 0.754 58 HD23 LEU 7 HD23 LEU 7 6.752 0.468 1.294 59 H GLU 8 HN GLU 8 0.535 0.807 2.060 60 HA GLU 8 HA GLU 8 0.385 0.004 4.849 61 HB2 GLU 8 HB2 GLU 8 -0.354 2.165 3.244 62 HB3 GLU 8 HB1 GLU 8 -1.894 1.457 3.729 63 HG2 GLU 8 HG2 GLU 8 -1.321 3.042 5.432 64 HG3 GLU 8 HG1 GLU 8 -1.000 1.446 6.114 65 H GLU 9 HN GLU 9 -1.034 -1.097 1.891 66 HA GLU 9 HA GLU 9 -3.357 -2.341 3.211 67 HB2 GLU 9 HB2 GLU 9 -3.452 -1.445 0.900 68 HB3 GLU 9 HB1 GLU 9 -2.193 -2.581 0.412 69 HG2 GLU 9 HG2 GLU 9 -3.663 -4.299 0.253 70 HG3 GLU 9 HG1 GLU 9 -4.443 -3.876 1.779 71 H PHE 10 HN PHE 10 -0.111 -3.131 2.253 72 HA PHE 10 HA PHE 10 -0.536 -6.014 2.917 73 HB2 PHE 10 HB2 PHE 10 0.589 -5.646 0.826 74 HB3 PHE 10 HB1 PHE 10 1.637 -4.415 1.532 75 HD1 PHE 10 HD2 PHE 10 0.735 -8.034 1.872 76 HD2 PHE 10 HD1 PHE 10 3.749 -5.011 2.352 77 HE1 PHE 10 HE2 PHE 10 2.389 -9.779 2.477 78 HE2 PHE 10 HE1 PHE 10 5.402 -6.757 2.954 79 HZ PHE 10 HZ PHE 10 4.723 -9.140 3.017 80 H LEU 11 HN LEU 11 0.583 -3.049 4.181 81 HA LEU 11 HA LEU 11 2.011 -2.500 6.008 82 HB2 LEU 11 HB2 LEU 11 -0.298 -3.975 6.598 83 HB3 LEU 11 HB1 LEU 11 0.962 -4.692 7.605 84 HG LEU 11 HG LEU 11 1.075 -1.763 7.542 85 HD11 LEU 11 HD11 LEU 11 -1.481 -3.153 8.122 86 HD12 LEU 11 HD12 LEU 11 -1.194 -1.485 7.627 87 HD13 LEU 11 HD13 LEU 11 -0.974 -1.955 9.311 88 HD21 LEU 11 HD21 LEU 11 2.330 -3.225 9.106 89 HD22 LEU 11 HD22 LEU 11 0.805 -3.791 9.784 90 HD23 LEU 11 HD23 LEU 11 1.280 -2.103 9.970 91 HN1 NH2 12 HN1 NH2 12 3.630 -4.041 4.301 92 HN2 NH2 12 HN2 NH2 12 4.557 -5.129 5.214 Start of MODEL 65 1 H1 ACE 1 HA2 ACE 1 -0.542 7.292 -5.303 2 H2 ACE 1 HA3 ACE 1 1.053 6.942 -4.634 3 H3 ACE 1 HA1 ACE 1 -0.245 7.503 -3.578 4 H LEU 2 HN LEU 2 -0.324 5.007 -6.128 5 HA LEU 2 HA LEU 2 -1.823 3.209 -4.440 6 HB2 LEU 2 HB2 LEU 2 -1.858 1.830 -6.356 7 HB3 LEU 2 HB1 LEU 2 -1.779 3.461 -7.001 8 HG LEU 2 HG LEU 2 -0.254 2.108 -8.263 9 HD11 LEU 2 HD11 LEU 2 0.548 4.370 -7.647 10 HD12 LEU 2 HD12 LEU 2 1.870 3.226 -7.880 11 HD13 LEU 2 HD13 LEU 2 1.374 3.677 -6.257 12 HD21 LEU 2 HD21 LEU 2 1.574 1.367 -6.097 13 HD22 LEU 2 HD22 LEU 2 0.945 0.390 -7.423 14 HD23 LEU 2 HD23 LEU 2 -0.011 0.606 -5.957 15 H VAL 3 HN VAL 3 1.404 4.033 -4.491 16 HA VAL 3 HA VAL 3 2.489 1.401 -3.729 17 HB VAL 3 HB VAL 3 4.568 2.713 -3.485 18 HG11 VAL 3 HG11 VAL 3 3.512 4.032 -5.892 19 HG12 VAL 3 HG12 VAL 3 3.164 2.305 -5.820 20 HG13 VAL 3 HG13 VAL 3 4.830 2.872 -5.733 21 HG21 VAL 3 HG21 VAL 3 2.843 5.141 -4.059 22 HG22 VAL 3 HG22 VAL 3 4.572 5.127 -3.719 23 HG23 VAL 3 HG23 VAL 3 3.421 4.706 -2.452 24 H GLY 4 HN GLY 4 1.376 4.390 -2.248 25 HA2 GLY 4 HA2 GLY 4 2.228 3.619 0.449 26 HA3 GLY 4 HA1 GLY 4 1.237 5.023 0.034 27 H ARG 5 HN ARG 5 -0.814 3.776 -1.408 28 HA ARG 5 HA ARG 5 -2.506 2.790 0.714 29 HB2 ARG 5 HB2 ARG 5 -3.028 3.962 -1.556 30 HB3 ARG 5 HB1 ARG 5 -2.926 2.341 -2.243 31 HG2 ARG 5 HG2 ARG 5 -4.543 2.429 0.197 32 HG3 ARG 5 HG1 ARG 5 -5.185 3.459 -1.083 33 HD2 ARG 5 HD2 ARG 5 -4.436 0.532 -1.432 34 HD3 ARG 5 HD1 ARG 5 -6.091 1.152 -1.263 35 HE ARG 5 HE ARG 5 -4.415 2.355 -3.392 36 HH11 ARG 5 HH11 ARG 5 -7.476 2.450 -3.064 37 HH12 ARG 5 HH12 ARG 5 -7.966 1.385 -4.339 38 HH21 ARG 5 HH21 ARG 5 -4.808 0.019 -4.771 39 HH22 ARG 5 HH22 ARG 5 -6.456 0.010 -5.306 40 H GLN 6 HN GLN 6 -0.933 1.176 -2.069 41 HA GLN 6 HA GLN 6 -1.778 -1.485 -1.446 42 HB2 GLN 6 HB2 GLN 6 -0.831 -0.686 -3.602 43 HB3 GLN 6 HB1 GLN 6 0.734 -0.464 -2.818 44 HG2 GLN 6 HG2 GLN 6 -0.176 -3.103 -2.217 45 HG3 GLN 6 HG1 GLN 6 -0.345 -2.857 -3.954 46 HE21 GLN 6 HE21 GLN 6 1.605 -2.488 -5.208 47 HE22 GLN 6 HE22 GLN 6 3.151 -2.728 -4.551 48 H LEU 7 HN LEU 7 1.342 0.165 -0.758 49 HA LEU 7 HA LEU 7 2.492 -1.927 0.794 50 HB2 LEU 7 HB2 LEU 7 3.540 0.183 -0.184 51 HB3 LEU 7 HB1 LEU 7 2.841 1.059 1.178 52 HG LEU 7 HG LEU 7 4.365 -1.399 1.851 53 HD11 LEU 7 HD11 LEU 7 6.383 -0.751 1.064 54 HD12 LEU 7 HD12 LEU 7 6.134 0.911 1.597 55 HD13 LEU 7 HD13 LEU 7 5.507 0.384 0.036 56 HD21 LEU 7 HD21 LEU 7 3.815 -0.324 3.793 57 HD22 LEU 7 HD22 LEU 7 3.663 1.244 2.998 58 HD23 LEU 7 HD23 LEU 7 5.256 0.628 3.437 59 H GLU 8 HN GLU 8 0.298 0.715 1.672 60 HA GLU 8 HA GLU 8 0.428 0.301 4.528 61 HB2 GLU 8 HB2 GLU 8 -1.357 1.684 2.544 62 HB3 GLU 8 HB1 GLU 8 -1.899 1.529 4.215 63 HG2 GLU 8 HG2 GLU 8 0.886 2.504 3.711 64 HG3 GLU 8 HG1 GLU 8 -0.454 3.621 3.449 65 H GLU 9 HN GLU 9 -1.323 -1.195 1.900 66 HA GLU 9 HA GLU 9 -3.230 -2.568 3.687 67 HB2 GLU 9 HB2 GLU 9 -2.809 -2.046 0.834 68 HB3 GLU 9 HB1 GLU 9 -3.324 -3.704 1.144 69 HG2 GLU 9 HG2 GLU 9 -4.757 -1.548 2.618 70 HG3 GLU 9 HG1 GLU 9 -5.081 -1.687 0.888 71 H PHE 10 HN PHE 10 -0.086 -3.071 2.345 72 HA PHE 10 HA PHE 10 -0.199 -6.011 2.853 73 HB2 PHE 10 HB2 PHE 10 0.684 -4.955 0.709 74 HB3 PHE 10 HB1 PHE 10 2.021 -4.320 1.669 75 HD1 PHE 10 HD2 PHE 10 3.509 -5.933 2.932 76 HD2 PHE 10 HD1 PHE 10 0.648 -7.226 0.001 77 HE1 PHE 10 HE2 PHE 10 4.679 -8.114 2.752 78 HE2 PHE 10 HE1 PHE 10 1.816 -9.406 -0.178 79 HZ PHE 10 HZ PHE 10 3.833 -9.850 1.196 80 H LEU 11 HN LEU 11 0.701 -3.110 4.374 81 HA LEU 11 HA LEU 11 2.432 -4.620 6.303 82 HB2 LEU 11 HB2 LEU 11 3.253 -2.703 4.488 83 HB3 LEU 11 HB1 LEU 11 2.999 -1.755 5.953 84 HG LEU 11 HG LEU 11 4.349 -3.579 7.165 85 HD11 LEU 11 HD11 LEU 11 4.136 -4.875 4.755 86 HD12 LEU 11 HD12 LEU 11 5.355 -5.237 5.978 87 HD13 LEU 11 HD13 LEU 11 5.745 -4.164 4.633 88 HD21 LEU 11 HD21 LEU 11 6.511 -2.571 6.407 89 HD22 LEU 11 HD22 LEU 11 5.269 -1.359 6.726 90 HD23 LEU 11 HD23 LEU 11 5.650 -1.815 5.066 91 HN1 NH2 12 HN1 NH2 12 1.175 -4.654 8.204 92 HN2 NH2 12 HN2 NH2 12 0.317 -3.325 8.823 Start of MODEL 66 1 H1 ACE 1 HA2 ACE 1 0.364 7.276 -4.896 2 H2 ACE 1 HA3 ACE 1 0.156 7.371 -3.147 3 H3 ACE 1 HA1 ACE 1 -1.195 7.746 -4.217 4 H LEU 2 HN LEU 2 -0.407 5.430 -5.995 5 HA LEU 2 HA LEU 2 -2.083 3.430 -4.754 6 HB2 LEU 2 HB2 LEU 2 -2.098 3.534 -7.112 7 HB3 LEU 2 HB1 LEU 2 -0.341 3.650 -7.205 8 HG LEU 2 HG LEU 2 -1.169 1.198 -5.876 9 HD11 LEU 2 HD11 LEU 2 -1.992 1.482 -8.776 10 HD12 LEU 2 HD12 LEU 2 -3.135 1.593 -7.437 11 HD13 LEU 2 HD13 LEU 2 -2.247 0.095 -7.718 12 HD21 LEU 2 HD21 LEU 2 1.007 1.152 -6.667 13 HD22 LEU 2 HD22 LEU 2 0.616 2.103 -8.099 14 HD23 LEU 2 HD23 LEU 2 0.188 0.394 -8.034 15 H VAL 3 HN VAL 3 1.414 3.815 -5.194 16 HA VAL 3 HA VAL 3 2.145 1.228 -4.126 17 HB VAL 3 HB VAL 3 3.644 3.867 -4.277 18 HG11 VAL 3 HG11 VAL 3 5.268 2.731 -3.197 19 HG12 VAL 3 HG12 VAL 3 5.391 1.705 -4.625 20 HG13 VAL 3 HG13 VAL 3 4.353 1.226 -3.283 21 HG21 VAL 3 HG21 VAL 3 4.319 1.846 -6.252 22 HG22 VAL 3 HG22 VAL 3 3.828 3.522 -6.500 23 HG23 VAL 3 HG23 VAL 3 2.607 2.260 -6.336 24 H GLY 4 HN GLY 4 1.315 4.329 -2.732 25 HA2 GLY 4 HA2 GLY 4 2.411 3.769 -0.093 26 HA3 GLY 4 HA1 GLY 4 1.279 5.068 -0.488 27 H ARG 5 HN ARG 5 -0.855 3.730 -1.535 28 HA ARG 5 HA ARG 5 -2.196 2.687 0.788 29 HB2 ARG 5 HB2 ARG 5 -2.683 3.178 -2.072 30 HB3 ARG 5 HB1 ARG 5 -3.588 1.801 -1.443 31 HG2 ARG 5 HG2 ARG 5 -4.058 3.500 0.563 32 HG3 ARG 5 HG1 ARG 5 -3.777 4.691 -0.708 33 HD2 ARG 5 HD2 ARG 5 -5.630 3.995 -1.954 34 HD3 ARG 5 HD1 ARG 5 -5.621 2.370 -1.241 35 HE ARG 5 HE ARG 5 -7.082 3.275 0.372 36 HH11 ARG 5 HH11 ARG 5 -4.975 4.562 1.935 37 HH12 ARG 5 HH12 ARG 5 -5.410 6.238 1.898 38 HH21 ARG 5 HH21 ARG 5 -7.570 5.894 -0.792 39 HH22 ARG 5 HH22 ARG 5 -6.879 6.992 0.355 40 H GLN 6 HN GLN 6 -0.437 1.212 -1.893 41 HA GLN 6 HA GLN 6 -1.213 -1.514 -1.483 42 HB2 GLN 6 HB2 GLN 6 0.550 0.049 -3.090 43 HB3 GLN 6 HB1 GLN 6 1.500 -1.258 -2.388 44 HG2 GLN 6 HG2 GLN 6 -0.849 -2.529 -3.131 45 HG3 GLN 6 HG1 GLN 6 -0.585 -1.376 -4.440 46 HE21 GLN 6 HE21 GLN 6 0.949 -1.966 -6.002 47 HE22 GLN 6 HE22 GLN 6 2.072 -3.226 -5.820 48 H LEU 7 HN LEU 7 1.892 0.052 -0.573 49 HA LEU 7 HA LEU 7 2.858 -2.001 1.097 50 HB2 LEU 7 HB2 LEU 7 3.138 1.005 1.040 51 HB3 LEU 7 HB1 LEU 7 3.999 0.044 2.243 52 HG LEU 7 HG LEU 7 4.199 -0.972 -0.523 53 HD11 LEU 7 HD11 LEU 7 5.015 0.873 -1.518 54 HD12 LEU 7 HD12 LEU 7 6.154 1.127 -0.196 55 HD13 LEU 7 HD13 LEU 7 4.528 1.804 -0.101 56 HD21 LEU 7 HD21 LEU 7 6.700 -0.835 0.357 57 HD22 LEU 7 HD22 LEU 7 5.604 -2.077 0.962 58 HD23 LEU 7 HD23 LEU 7 5.905 -0.624 1.917 59 H GLU 8 HN GLU 8 0.582 0.624 1.826 60 HA GLU 8 HA GLU 8 0.447 0.051 4.669 61 HB2 GLU 8 HB2 GLU 8 -0.563 1.935 2.729 62 HB3 GLU 8 HB1 GLU 8 -1.888 1.380 3.756 63 HG2 GLU 8 HG2 GLU 8 -0.902 2.198 5.703 64 HG3 GLU 8 HG1 GLU 8 0.724 2.148 5.021 65 H GLU 9 HN GLU 9 -1.058 -1.271 1.820 66 HA GLU 9 HA GLU 9 -3.309 -2.452 3.312 67 HB2 GLU 9 HB2 GLU 9 -4.084 -3.044 1.184 68 HB3 GLU 9 HB1 GLU 9 -3.096 -1.638 0.802 69 HG2 GLU 9 HG2 GLU 9 -2.041 -2.986 -0.681 70 HG3 GLU 9 HG1 GLU 9 -1.264 -3.717 0.721 71 H PHE 10 HN PHE 10 -0.071 -3.267 2.390 72 HA PHE 10 HA PHE 10 -0.468 -6.136 3.120 73 HB2 PHE 10 HB2 PHE 10 0.667 -5.466 0.991 74 HB3 PHE 10 HB1 PHE 10 1.901 -4.641 1.942 75 HD1 PHE 10 HD2 PHE 10 0.162 -7.946 2.347 76 HD2 PHE 10 HD1 PHE 10 3.888 -5.861 1.868 77 HE1 PHE 10 HE2 PHE 10 1.393 -10.084 2.602 78 HE2 PHE 10 HE1 PHE 10 5.117 -8.000 2.123 79 HZ PHE 10 HZ PHE 10 3.870 -10.110 2.489 80 H LEU 11 HN LEU 11 0.517 -3.155 4.425 81 HA LEU 11 HA LEU 11 1.508 -4.457 6.877 82 HB2 LEU 11 HB2 LEU 11 3.282 -3.873 4.844 83 HB3 LEU 11 HB1 LEU 11 3.386 -2.432 5.855 84 HG LEU 11 HG LEU 11 3.598 -4.072 7.840 85 HD11 LEU 11 HD11 LEU 11 4.747 -6.237 7.008 86 HD12 LEU 11 HD12 LEU 11 3.984 -5.883 5.457 87 HD13 LEU 11 HD13 LEU 11 2.989 -6.150 6.889 88 HD21 LEU 11 HD21 LEU 11 5.945 -4.327 5.995 89 HD22 LEU 11 HD22 LEU 11 5.907 -3.881 7.701 90 HD23 LEU 11 HD23 LEU 11 5.430 -2.709 6.473 91 HN1 NH2 12 HN1 NH2 12 -0.793 -2.907 6.719 92 HN2 NH2 12 HN2 NH2 12 -0.534 -1.367 7.385 Start of MODEL 67 1 H1 ACE 1 HA2 ACE 1 0.542 7.298 -4.877 2 H2 ACE 1 HA3 ACE 1 0.504 7.273 -3.114 3 H3 ACE 1 HA1 ACE 1 -0.919 7.789 -4.019 4 H LEU 2 HN LEU 2 -0.231 5.503 -5.991 5 HA LEU 2 HA LEU 2 -2.028 3.543 -4.879 6 HB2 LEU 2 HB2 LEU 2 -1.093 4.213 -7.344 7 HB3 LEU 2 HB1 LEU 2 -0.112 2.784 -7.020 8 HG LEU 2 HG LEU 2 -3.131 2.983 -7.039 9 HD11 LEU 2 HD11 LEU 2 -1.030 1.567 -8.671 10 HD12 LEU 2 HD12 LEU 2 -2.363 2.579 -9.228 11 HD13 LEU 2 HD13 LEU 2 -2.685 0.959 -8.611 12 HD21 LEU 2 HD21 LEU 2 -1.337 0.733 -6.076 13 HD22 LEU 2 HD22 LEU 2 -3.069 0.571 -6.366 14 HD23 LEU 2 HD23 LEU 2 -2.485 1.651 -5.101 15 H VAL 3 HN VAL 3 1.493 3.802 -5.141 16 HA VAL 3 HA VAL 3 2.070 1.166 -4.080 17 HB VAL 3 HB VAL 3 3.663 3.746 -4.258 18 HG11 VAL 3 HG11 VAL 3 5.644 2.337 -3.981 19 HG12 VAL 3 HG12 VAL 3 4.632 0.898 -3.851 20 HG13 VAL 3 HG13 VAL 3 4.579 2.131 -2.591 21 HG21 VAL 3 HG21 VAL 3 4.153 1.400 -6.025 22 HG22 VAL 3 HG22 VAL 3 4.235 3.122 -6.395 23 HG23 VAL 3 HG23 VAL 3 2.672 2.311 -6.320 24 H GLY 4 HN GLY 4 1.265 4.267 -2.707 25 HA2 GLY 4 HA2 GLY 4 2.293 3.703 -0.040 26 HA3 GLY 4 HA1 GLY 4 1.184 5.012 -0.467 27 H ARG 5 HN ARG 5 -0.928 3.679 -1.579 28 HA ARG 5 HA ARG 5 -2.343 2.654 0.716 29 HB2 ARG 5 HB2 ARG 5 -2.751 3.143 -2.168 30 HB3 ARG 5 HB1 ARG 5 -3.737 1.835 -1.515 31 HG2 ARG 5 HG2 ARG 5 -5.010 3.850 -1.237 32 HG3 ARG 5 HG1 ARG 5 -4.395 3.420 0.361 33 HD2 ARG 5 HD2 ARG 5 -2.457 5.062 -1.042 34 HD3 ARG 5 HD1 ARG 5 -4.030 5.882 -0.957 35 HE ARG 5 HE ARG 5 -2.832 4.635 1.484 36 HH11 ARG 5 HH11 ARG 5 -2.723 7.584 0.016 37 HH12 ARG 5 HH12 ARG 5 -3.516 8.470 1.275 38 HH21 ARG 5 HH21 ARG 5 -4.504 5.638 3.011 39 HH22 ARG 5 HH22 ARG 5 -4.524 7.369 2.969 40 H GLN 6 HN GLN 6 -0.704 1.136 -2.043 41 HA GLN 6 HA GLN 6 -1.511 -1.567 -1.581 42 HB2 GLN 6 HB2 GLN 6 0.625 -0.065 -3.010 43 HB3 GLN 6 HB1 GLN 6 0.942 -1.775 -2.716 44 HG2 GLN 6 HG2 GLN 6 -1.773 -1.120 -3.717 45 HG3 GLN 6 HG1 GLN 6 -0.451 -0.876 -4.860 46 HE21 GLN 6 HE21 GLN 6 -2.310 -2.942 -5.355 47 HE22 GLN 6 HE22 GLN 6 -1.556 -4.444 -5.117 48 H LEU 7 HN LEU 7 1.545 0.083 -0.676 49 HA LEU 7 HA LEU 7 2.564 -2.042 0.941 50 HB2 LEU 7 HB2 LEU 7 3.062 0.821 0.402 51 HB3 LEU 7 HB1 LEU 7 3.638 0.262 1.973 52 HG LEU 7 HG LEU 7 4.204 -1.410 -0.447 53 HD11 LEU 7 HD11 LEU 7 5.689 1.108 0.360 54 HD12 LEU 7 HD12 LEU 7 4.890 0.800 -1.182 55 HD13 LEU 7 HD13 LEU 7 6.334 -0.111 -0.739 56 HD21 LEU 7 HD21 LEU 7 6.257 -0.893 1.599 57 HD22 LEU 7 HD22 LEU 7 5.671 -2.428 0.958 58 HD23 LEU 7 HD23 LEU 7 4.778 -1.609 2.240 59 H GLU 8 HN GLU 8 0.463 0.722 1.688 60 HA GLU 8 HA GLU 8 0.456 0.422 4.541 61 HB2 GLU 8 HB2 GLU 8 -0.409 2.305 2.942 62 HB3 GLU 8 HB1 GLU 8 -1.888 1.346 2.873 63 HG2 GLU 8 HG2 GLU 8 -2.428 1.764 5.070 64 HG3 GLU 8 HG1 GLU 8 -0.741 1.883 5.572 65 H GLU 9 HN GLU 9 -1.231 -1.168 1.924 66 HA GLU 9 HA GLU 9 -3.081 -2.599 3.720 67 HB2 GLU 9 HB2 GLU 9 -2.833 -1.929 0.948 68 HB3 GLU 9 HB1 GLU 9 -2.921 -3.687 1.072 69 HG2 GLU 9 HG2 GLU 9 -4.809 -2.312 2.845 70 HG3 GLU 9 HG1 GLU 9 -5.093 -1.980 1.136 71 H PHE 10 HN PHE 10 0.076 -2.964 2.378 72 HA PHE 10 HA PHE 10 0.206 -5.884 2.587 73 HB2 PHE 10 HB2 PHE 10 1.879 -3.581 1.783 74 HB3 PHE 10 HB1 PHE 10 2.781 -4.926 2.484 75 HD1 PHE 10 HD2 PHE 10 1.471 -7.316 1.649 76 HD2 PHE 10 HD1 PHE 10 1.975 -3.655 -0.543 77 HE1 PHE 10 HE2 PHE 10 1.272 -8.565 -0.486 78 HE2 PHE 10 HE1 PHE 10 1.775 -4.905 -2.676 79 HZ PHE 10 HZ PHE 10 1.424 -7.359 -2.647 80 H LEU 11 HN LEU 11 0.805 -3.101 4.625 81 HA LEU 11 HA LEU 11 1.268 -4.877 6.946 82 HB2 LEU 11 HB2 LEU 11 3.355 -3.544 5.437 83 HB3 LEU 11 HB1 LEU 11 3.325 -2.951 7.098 84 HG LEU 11 HG LEU 11 3.458 -5.859 6.247 85 HD11 LEU 11 HD11 LEU 11 5.597 -4.808 5.928 86 HD12 LEU 11 HD12 LEU 11 5.688 -5.703 7.446 87 HD13 LEU 11 HD13 LEU 11 5.471 -3.952 7.465 88 HD21 LEU 11 HD21 LEU 11 2.482 -6.178 8.277 89 HD22 LEU 11 HD22 LEU 11 2.783 -4.516 8.783 90 HD23 LEU 11 HD23 LEU 11 4.056 -5.727 8.931 91 HN1 NH2 12 HN1 NH2 12 2.205 -1.443 6.617 92 HN2 NH2 12 HN2 NH2 12 0.979 -0.831 7.617 Start of MODEL 68 1 H1 ACE 1 HA2 ACE 1 0.343 7.308 -2.612 2 H2 ACE 1 HA3 ACE 1 -0.721 7.951 -3.865 3 H3 ACE 1 HA1 ACE 1 0.899 7.393 -4.284 4 H LEU 2 HN LEU 2 0.114 5.825 -5.786 5 HA LEU 2 HA LEU 2 -1.897 3.856 -5.118 6 HB2 LEU 2 HB2 LEU 2 -0.383 4.724 -7.333 7 HB3 LEU 2 HB1 LEU 2 0.076 3.038 -7.094 8 HG LEU 2 HG LEU 2 -1.831 3.019 -8.548 9 HD11 LEU 2 HD11 LEU 2 -1.882 1.883 -5.946 10 HD12 LEU 2 HD12 LEU 2 -2.724 1.312 -7.387 11 HD13 LEU 2 HD13 LEU 2 -3.518 2.443 -6.291 12 HD21 LEU 2 HD21 LEU 2 -2.711 5.198 -6.742 13 HD22 LEU 2 HD22 LEU 2 -3.988 4.114 -7.291 14 HD23 LEU 2 HD23 LEU 2 -3.002 4.982 -8.468 15 H VAL 3 HN VAL 3 1.660 3.828 -5.219 16 HA VAL 3 HA VAL 3 1.930 1.121 -4.225 17 HB VAL 3 HB VAL 3 3.935 3.369 -3.942 18 HG11 VAL 3 HG11 VAL 3 5.546 1.665 -4.077 19 HG12 VAL 3 HG12 VAL 3 4.434 0.547 -4.865 20 HG13 VAL 3 HG13 VAL 3 4.256 0.899 -3.147 21 HG21 VAL 3 HG21 VAL 3 2.652 2.375 -6.372 22 HG22 VAL 3 HG22 VAL 3 4.400 2.148 -6.407 23 HG23 VAL 3 HG23 VAL 3 3.724 3.758 -6.161 24 H GLY 4 HN GLY 4 1.277 4.197 -2.779 25 HA2 GLY 4 HA2 GLY 4 2.223 3.534 -0.110 26 HA3 GLY 4 HA1 GLY 4 1.169 4.889 -0.527 27 H ARG 5 HN ARG 5 -0.963 3.623 -1.725 28 HA ARG 5 HA ARG 5 -2.502 2.689 0.498 29 HB2 ARG 5 HB2 ARG 5 -2.778 2.482 -2.513 30 HB3 ARG 5 HB1 ARG 5 -4.039 1.931 -1.409 31 HG2 ARG 5 HG2 ARG 5 -3.234 4.534 -0.565 32 HG3 ARG 5 HG1 ARG 5 -3.516 4.598 -2.306 33 HD2 ARG 5 HD2 ARG 5 -5.754 3.704 -2.051 34 HD3 ARG 5 HD1 ARG 5 -5.478 3.388 -0.326 35 HE ARG 5 HE ARG 5 -5.044 5.956 -0.212 36 HH11 ARG 5 HH21 ARG 5 -5.790 6.213 -3.172 37 HH12 ARG 5 HH22 ARG 5 -7.426 6.768 -3.051 38 HH21 ARG 5 HH11 ARG 5 -7.758 5.893 0.285 39 HH22 ARG 5 HH12 ARG 5 -8.539 6.592 -1.093 40 H GLN 6 HN GLN 6 -0.953 0.914 -2.199 41 HA GLN 6 HA GLN 6 -1.723 -1.714 -1.407 42 HB2 GLN 6 HB2 GLN 6 0.729 -0.650 -2.844 43 HB3 GLN 6 HB1 GLN 6 0.237 -2.345 -2.833 44 HG2 GLN 6 HG2 GLN 6 -2.096 -1.114 -3.563 45 HG3 GLN 6 HG1 GLN 6 -0.898 -0.067 -4.325 46 HE21 GLN 6 HE21 GLN 6 -1.943 -1.084 -6.367 47 HE22 GLN 6 HE22 GLN 6 -1.286 -2.548 -6.920 48 H LEU 7 HN LEU 7 1.457 -0.104 -0.853 49 HA LEU 7 HA LEU 7 2.572 -2.054 0.845 50 HB2 LEU 7 HB2 LEU 7 3.079 0.620 0.007 51 HB3 LEU 7 HB1 LEU 7 3.259 0.583 1.759 52 HG LEU 7 HG LEU 7 4.566 -1.391 -0.133 53 HD11 LEU 7 HD11 LEU 7 5.253 1.252 0.140 54 HD12 LEU 7 HD12 LEU 7 6.384 -0.034 -0.283 55 HD13 LEU 7 HD13 LEU 7 6.239 0.499 1.393 56 HD21 LEU 7 HD21 LEU 7 5.986 -1.596 2.096 57 HD22 LEU 7 HD22 LEU 7 4.472 -2.482 1.920 58 HD23 LEU 7 HD23 LEU 7 4.512 -0.976 2.838 59 H GLU 8 HN GLU 8 0.377 0.632 1.654 60 HA GLU 8 HA GLU 8 0.431 0.250 4.502 61 HB2 GLU 8 HB2 GLU 8 -0.504 2.155 2.936 62 HB3 GLU 8 HB1 GLU 8 -1.981 1.190 2.963 63 HG2 GLU 8 HG2 GLU 8 -2.131 1.338 5.359 64 HG3 GLU 8 HG1 GLU 8 -0.522 2.054 5.472 65 H GLU 9 HN GLU 9 -1.259 -1.299 1.851 66 HA GLU 9 HA GLU 9 -3.170 -2.738 3.539 67 HB2 GLU 9 HB2 GLU 9 -2.629 -2.232 0.767 68 HB3 GLU 9 HB1 GLU 9 -2.733 -3.978 0.997 69 HG2 GLU 9 HG2 GLU 9 -4.827 -3.055 2.537 70 HG3 GLU 9 HG1 GLU 9 -4.846 -1.947 1.166 71 H PHE 10 HN PHE 10 0.105 -3.178 2.445 72 HA PHE 10 HA PHE 10 0.143 -6.062 3.138 73 HB2 PHE 10 HB2 PHE 10 1.295 -4.962 1.137 74 HB3 PHE 10 HB1 PHE 10 2.408 -4.232 2.293 75 HD1 PHE 10 HD1 PHE 10 3.601 -5.835 3.956 76 HD2 PHE 10 HD2 PHE 10 1.688 -7.138 0.337 77 HE1 PHE 10 HE1 PHE 10 4.921 -7.934 4.013 78 HE2 PHE 10 HE2 PHE 10 3.010 -9.237 0.394 79 HZ PHE 10 HZ PHE 10 4.625 -9.634 2.232 80 H LEU 11 HN LEU 11 0.681 -3.018 4.619 81 HA LEU 11 HA LEU 11 2.470 -4.174 6.712 82 HB2 LEU 11 HB2 LEU 11 2.678 -1.893 5.346 83 HB3 LEU 11 HB1 LEU 11 1.587 -1.313 6.606 84 HG LEU 11 HG LEU 11 3.518 -2.806 7.979 85 HD11 LEU 11 HD11 LEU 11 4.617 -1.547 5.534 86 HD12 LEU 11 HD12 LEU 11 5.260 -2.872 6.506 87 HD13 LEU 11 HD13 LEU 11 5.497 -1.202 7.023 88 HD21 LEU 11 HD21 LEU 11 3.126 -0.935 9.184 89 HD22 LEU 11 HD22 LEU 11 2.561 -0.065 7.759 90 HD23 LEU 11 HD23 LEU 11 4.283 -0.113 8.137 91 HN1 NH2 12 HN1 NH2 12 -0.576 -4.668 6.445 92 HN2 NH2 12 HN2 NH2 12 -1.212 -4.173 7.938 Start of MODEL 69 1 H1 ACE 1 HA2 ACE 1 0.178 7.346 -5.174 2 H2 ACE 1 HA3 ACE 1 0.651 7.200 -3.481 3 H3 ACE 1 HA1 ACE 1 -0.982 7.717 -3.899 4 H LEU 2 HN LEU 2 -0.145 5.381 -6.094 5 HA LEU 2 HA LEU 2 -1.940 3.417 -4.955 6 HB2 LEU 2 HB2 LEU 2 -0.687 4.029 -7.420 7 HB3 LEU 2 HB1 LEU 2 -0.168 2.396 -7.001 8 HG LEU 2 HG LEU 2 -2.254 2.293 -8.278 9 HD11 LEU 2 HD11 LEU 2 -1.767 0.822 -6.175 10 HD12 LEU 2 HD12 LEU 2 -3.393 0.809 -6.859 11 HD13 LEU 2 HD13 LEU 2 -3.049 1.770 -5.421 12 HD21 LEU 2 HD21 LEU 2 -3.124 4.521 -7.751 13 HD22 LEU 2 HD22 LEU 2 -3.327 4.066 -6.058 14 HD23 LEU 2 HD23 LEU 2 -4.319 3.304 -7.302 15 H VAL 3 HN VAL 3 1.583 3.741 -5.189 16 HA VAL 3 HA VAL 3 2.192 1.133 -4.081 17 HB VAL 3 HB VAL 3 4.453 2.125 -3.898 18 HG11 VAL 3 HG11 VAL 3 4.433 1.635 -6.104 19 HG12 VAL 3 HG12 VAL 3 4.118 3.349 -6.378 20 HG13 VAL 3 HG13 VAL 3 2.775 2.208 -6.288 21 HG21 VAL 3 HG21 VAL 3 3.083 4.726 -4.655 22 HG22 VAL 3 HG22 VAL 3 4.807 4.494 -4.366 23 HG23 VAL 3 HG23 VAL 3 3.661 4.340 -3.034 24 H GLY 4 HN GLY 4 1.347 4.252 -2.751 25 HA2 GLY 4 HA2 GLY 4 2.318 3.680 -0.059 26 HA3 GLY 4 HA1 GLY 4 1.275 5.029 -0.519 27 H ARG 5 HN ARG 5 -0.876 3.753 -1.657 28 HA ARG 5 HA ARG 5 -2.420 2.911 0.595 29 HB2 ARG 5 HB2 ARG 5 -2.755 2.411 -2.385 30 HB3 ARG 5 HB1 ARG 5 -4.038 2.251 -1.182 31 HG2 ARG 5 HG2 ARG 5 -2.853 4.794 -0.772 32 HG3 ARG 5 HG1 ARG 5 -3.113 4.631 -2.509 33 HD2 ARG 5 HD2 ARG 5 -5.369 3.671 -0.855 34 HD3 ARG 5 HD1 ARG 5 -5.067 5.418 -0.760 35 HE ARG 5 HE ARG 5 -4.846 4.909 -3.455 36 HH11 ARG 5 HH21 ARG 5 -7.259 5.762 -1.407 37 HH12 ARG 5 HH22 ARG 5 -8.567 5.097 -2.329 38 HH21 ARG 5 HH11 ARG 5 -6.501 3.358 -4.503 39 HH22 ARG 5 HH12 ARG 5 -8.137 3.736 -4.081 40 H GLN 6 HN GLN 6 -0.895 1.016 -2.029 41 HA GLN 6 HA GLN 6 -1.677 -1.571 -1.111 42 HB2 GLN 6 HB2 GLN 6 0.527 -0.408 -2.800 43 HB3 GLN 6 HB1 GLN 6 0.533 -2.132 -2.426 44 HG2 GLN 6 HG2 GLN 6 -1.763 -2.329 -3.329 45 HG3 GLN 6 HG1 GLN 6 -1.744 -0.613 -3.732 46 HE21 GLN 6 HE21 GLN 6 -0.858 -3.751 -4.861 47 HE22 GLN 6 HE22 GLN 6 0.022 -3.253 -6.224 48 H LEU 7 HN LEU 7 1.397 0.224 -0.583 49 HA LEU 7 HA LEU 7 2.744 -1.595 1.056 50 HB2 LEU 7 HB2 LEU 7 3.502 0.654 0.203 51 HB3 LEU 7 HB1 LEU 7 2.529 1.405 1.468 52 HG LEU 7 HG LEU 7 4.001 -0.523 2.831 53 HD11 LEU 7 HD11 LEU 7 5.340 0.049 0.377 54 HD12 LEU 7 HD12 LEU 7 5.924 -0.914 1.734 55 HD13 LEU 7 HD13 LEU 7 6.252 0.818 1.676 56 HD21 LEU 7 HD21 LEU 7 3.910 1.430 4.005 57 HD22 LEU 7 HD22 LEU 7 3.930 2.416 2.544 58 HD23 LEU 7 HD23 LEU 7 5.439 1.782 3.199 59 H GLU 8 HN GLU 8 0.493 0.962 2.183 60 HA GLU 8 HA GLU 8 0.446 0.141 4.926 61 HB2 GLU 8 HB2 GLU 8 -0.392 2.282 3.644 62 HB3 GLU 8 HB1 GLU 8 -1.894 1.371 3.478 63 HG2 GLU 8 HG2 GLU 8 -2.424 2.134 5.538 64 HG3 GLU 8 HG1 GLU 8 -1.210 1.009 6.148 65 H GLU 9 HN GLU 9 -1.119 -1.029 2.045 66 HA GLU 9 HA GLU 9 -3.143 -2.613 3.484 67 HB2 GLU 9 HB2 GLU 9 -3.628 -1.654 1.297 68 HB3 GLU 9 HB1 GLU 9 -2.214 -2.445 0.598 69 HG2 GLU 9 HG2 GLU 9 -3.354 -4.362 0.275 70 HG3 GLU 9 HG1 GLU 9 -3.926 -4.368 1.944 71 H PHE 10 HN PHE 10 0.128 -2.973 2.435 72 HA PHE 10 HA PHE 10 0.028 -5.939 2.518 73 HB2 PHE 10 HB2 PHE 10 1.389 -4.102 1.006 74 HB3 PHE 10 HB1 PHE 10 2.594 -4.489 2.236 75 HD1 PHE 10 HD2 PHE 10 2.905 -7.049 2.765 76 HD2 PHE 10 HD1 PHE 10 1.162 -5.510 -0.846 77 HE1 PHE 10 HE2 PHE 10 3.396 -9.190 1.615 78 HE2 PHE 10 HE1 PHE 10 1.652 -7.651 -1.996 79 HZ PHE 10 HZ PHE 10 2.770 -9.492 -0.765 80 H LEU 11 HN LEU 11 0.703 -3.247 4.553 81 HA LEU 11 HA LEU 11 2.559 -4.669 6.340 82 HB2 LEU 11 HB2 LEU 11 1.425 -1.985 5.937 83 HB3 LEU 11 HB1 LEU 11 1.636 -2.409 7.635 84 HG LEU 11 HG LEU 11 3.982 -3.319 6.520 85 HD11 LEU 11 HD11 LEU 11 3.905 -2.378 4.406 86 HD12 LEU 11 HD12 LEU 11 4.638 -1.046 5.301 87 HD13 LEU 11 HD13 LEU 11 2.913 -1.018 4.933 88 HD21 LEU 11 HD21 LEU 11 3.463 -0.536 7.616 89 HD22 LEU 11 HD22 LEU 11 5.000 -1.400 7.640 90 HD23 LEU 11 HD23 LEU 11 3.646 -1.982 8.609 91 HN1 NH2 12 HN1 NH2 12 1.931 -5.735 8.276 92 HN2 NH2 12 HN2 NH2 12 0.329 -5.845 8.827 Start of MODEL 70 1 H1 ACE 1 HA2 ACE 1 -0.934 7.796 -3.369 2 H2 ACE 1 HA3 ACE 1 -0.182 7.545 -4.945 3 H3 ACE 1 HA1 ACE 1 0.731 7.225 -3.471 4 H LEU 2 HN LEU 2 -0.587 5.604 -5.913 5 HA LEU 2 HA LEU 2 -2.251 3.618 -4.648 6 HB2 LEU 2 HB2 LEU 2 -0.964 4.181 -7.222 7 HB3 LEU 2 HB1 LEU 2 -1.019 2.456 -6.863 8 HG LEU 2 HG LEU 2 -3.051 3.295 -8.082 9 HD11 LEU 2 HD11 LEU 2 -3.332 1.281 -6.844 10 HD12 LEU 2 HD12 LEU 2 -4.688 2.304 -6.371 11 HD13 LEU 2 HD13 LEU 2 -3.297 2.133 -5.302 12 HD21 LEU 2 HD21 LEU 2 -4.046 5.191 -7.384 13 HD22 LEU 2 HD22 LEU 2 -2.879 5.313 -6.067 14 HD23 LEU 2 HD23 LEU 2 -4.394 4.441 -5.826 15 H VAL 3 HN VAL 3 1.217 3.882 -5.308 16 HA VAL 3 HA VAL 3 1.934 1.240 -4.386 17 HB VAL 3 HB VAL 3 3.311 2.730 -5.832 18 HG11 VAL 3 HG11 VAL 3 3.413 4.384 -3.298 19 HG12 VAL 3 HG12 VAL 3 2.841 4.886 -4.888 20 HG13 VAL 3 HG13 VAL 3 4.559 4.588 -4.623 21 HG21 VAL 3 HG21 VAL 3 4.170 1.096 -3.745 22 HG22 VAL 3 HG22 VAL 3 5.118 2.571 -3.540 23 HG23 VAL 3 HG23 VAL 3 5.170 1.692 -5.070 24 H GLY 4 HN GLY 4 1.318 4.324 -2.837 25 HA2 GLY 4 HA2 GLY 4 2.500 3.655 -0.275 26 HA3 GLY 4 HA1 GLY 4 1.343 4.961 -0.569 27 H ARG 5 HN ARG 5 -0.791 3.591 -1.628 28 HA ARG 5 HA ARG 5 -2.094 2.507 0.691 29 HB2 ARG 5 HB2 ARG 5 -2.587 2.945 -2.183 30 HB3 ARG 5 HB1 ARG 5 -3.465 1.566 -1.518 31 HG2 ARG 5 HG2 ARG 5 -4.677 2.878 -0.034 32 HG3 ARG 5 HG1 ARG 5 -3.449 4.144 0.011 33 HD2 ARG 5 HD2 ARG 5 -4.398 5.248 -1.733 34 HD3 ARG 5 HD1 ARG 5 -4.571 3.754 -2.675 35 HE ARG 5 HE ARG 5 -6.581 3.254 -1.207 36 HH11 ARG 5 HH11 ARG 5 -6.348 5.401 0.782 37 HH12 ARG 5 HH12 ARG 5 -7.396 6.632 0.163 38 HH21 ARG 5 HH21 ARG 5 -7.509 5.297 -3.035 39 HH22 ARG 5 HH22 ARG 5 -8.055 6.573 -2.000 40 H GLN 6 HN GLN 6 -0.433 1.044 -2.086 41 HA GLN 6 HA GLN 6 -1.066 -1.683 -1.655 42 HB2 GLN 6 HB2 GLN 6 0.728 -0.057 -3.184 43 HB3 GLN 6 HB1 GLN 6 1.664 -1.376 -2.479 44 HG2 GLN 6 HG2 GLN 6 0.363 -3.029 -3.529 45 HG3 GLN 6 HG1 GLN 6 -0.983 -1.924 -3.807 46 HE21 GLN 6 HE21 GLN 6 1.129 -3.561 -5.597 47 HE22 GLN 6 HE22 GLN 6 1.489 -2.432 -6.812 48 H LEU 7 HN LEU 7 1.845 0.102 -0.515 49 HA LEU 7 HA LEU 7 2.798 -2.002 1.183 50 HB2 LEU 7 HB2 LEU 7 3.712 0.387 0.279 51 HB3 LEU 7 HB1 LEU 7 3.278 0.837 1.929 52 HG LEU 7 HG LEU 7 4.644 -1.011 2.808 53 HD11 LEU 7 HD11 LEU 7 6.224 -2.054 0.989 54 HD12 LEU 7 HD12 LEU 7 4.941 -1.587 -0.128 55 HD13 LEU 7 HD13 LEU 7 4.598 -2.704 1.194 56 HD21 LEU 7 HD21 LEU 7 6.579 0.192 0.927 57 HD22 LEU 7 HD22 LEU 7 6.555 0.226 2.690 58 HD23 LEU 7 HD23 LEU 7 5.559 1.356 1.773 59 H GLU 8 HN GLU 8 0.633 0.756 1.798 60 HA GLU 8 HA GLU 8 0.398 0.372 4.636 61 HB2 GLU 8 HB2 GLU 8 -0.320 2.273 2.873 62 HB3 GLU 8 HB1 GLU 8 -1.865 1.431 2.998 63 HG2 GLU 8 HG2 GLU 8 -0.682 1.794 5.621 64 HG3 GLU 8 HG1 GLU 8 -0.845 3.340 4.788 65 H GLU 9 HN GLU 9 -1.078 -1.141 1.857 66 HA GLU 9 HA GLU 9 -3.179 -2.464 3.457 67 HB2 GLU 9 HB2 GLU 9 -2.923 -1.672 0.841 68 HB3 GLU 9 HB1 GLU 9 -2.551 -3.389 0.716 69 HG2 GLU 9 HG2 GLU 9 -4.789 -3.717 0.689 70 HG3 GLU 9 HG1 GLU 9 -4.742 -3.349 2.413 71 H PHE 10 HN PHE 10 0.071 -3.006 2.435 72 HA PHE 10 HA PHE 10 -0.052 -5.936 2.735 73 HB2 PHE 10 HB2 PHE 10 1.778 -3.850 1.762 74 HB3 PHE 10 HB1 PHE 10 2.601 -5.147 2.629 75 HD1 PHE 10 HD2 PHE 10 -0.519 -5.284 0.585 76 HD2 PHE 10 HD1 PHE 10 3.595 -6.465 0.937 77 HE1 PHE 10 HE2 PHE 10 -0.776 -6.767 -1.385 78 HE2 PHE 10 HE1 PHE 10 3.338 -7.950 -1.032 79 HZ PHE 10 HZ PHE 10 1.152 -8.101 -2.193 80 H LEU 11 HN LEU 11 0.625 -3.130 4.688 81 HA LEU 11 HA LEU 11 1.995 -4.750 6.772 82 HB2 LEU 11 HB2 LEU 11 2.209 -2.154 5.840 83 HB3 LEU 11 HB1 LEU 11 1.297 -1.951 7.337 84 HG LEU 11 HG LEU 11 3.602 -1.838 7.962 85 HD11 LEU 11 HD11 LEU 11 3.464 -4.658 8.658 86 HD12 LEU 11 HD12 LEU 11 1.902 -3.872 8.887 87 HD13 LEU 11 HD13 LEU 11 3.332 -3.245 9.706 88 HD21 LEU 11 HD21 LEU 11 4.068 -3.285 5.681 89 HD22 LEU 11 HD22 LEU 11 4.370 -4.498 6.925 90 HD23 LEU 11 HD23 LEU 11 5.279 -2.987 6.928 91 HN1 NH2 12 HN1 NH2 12 0.644 -5.825 8.233 92 HN2 NH2 12 HN2 NH2 12 -0.847 -5.246 8.799 Start of MODEL 71 1 H1 ACE 1 HA2 ACE 1 0.841 7.127 -4.257 2 H2 ACE 1 HA3 ACE 1 -0.283 7.308 -2.911 3 H3 ACE 1 HA1 ACE 1 -0.828 7.609 -4.560 4 H LEU 2 HN LEU 2 0.091 5.438 -5.943 5 HA LEU 2 HA LEU 2 -1.739 3.349 -5.163 6 HB2 LEU 2 HB2 LEU 2 -1.037 3.902 -7.487 7 HB3 LEU 2 HB1 LEU 2 0.598 3.358 -7.106 8 HG LEU 2 HG LEU 2 -1.432 1.382 -6.379 9 HD11 LEU 2 HD11 LEU 2 -2.718 1.511 -8.226 10 HD12 LEU 2 HD12 LEU 2 -1.304 1.007 -9.152 11 HD13 LEU 2 HD13 LEU 2 -1.663 2.723 -8.951 12 HD21 LEU 2 HD21 LEU 2 0.623 0.858 -8.457 13 HD22 LEU 2 HD22 LEU 2 0.234 -0.058 -7.000 14 HD23 LEU 2 HD23 LEU 2 1.235 1.390 -6.890 15 H VAL 3 HN VAL 3 1.785 3.737 -4.977 16 HA VAL 3 HA VAL 3 2.285 1.119 -3.817 17 HB VAL 3 HB VAL 3 3.959 2.451 -5.046 18 HG11 VAL 3 HG11 VAL 3 3.205 4.446 -2.975 19 HG12 VAL 3 HG12 VAL 3 3.677 4.693 -4.657 20 HG13 VAL 3 HG13 VAL 3 4.907 4.388 -3.430 21 HG21 VAL 3 HG21 VAL 3 4.471 1.835 -2.140 22 HG22 VAL 3 HG22 VAL 3 5.757 2.461 -3.171 23 HG23 VAL 3 HG23 VAL 3 4.982 0.925 -3.561 24 H GLY 4 HN GLY 4 1.254 4.203 -2.610 25 HA2 GLY 4 HA2 GLY 4 2.025 3.731 0.163 26 HA3 GLY 4 HA1 GLY 4 0.961 5.017 -0.413 27 H ARG 5 HN ARG 5 -0.954 3.449 -1.762 28 HA ARG 5 HA ARG 5 -2.641 2.622 0.436 29 HB2 ARG 5 HB2 ARG 5 -2.893 1.982 -2.519 30 HB3 ARG 5 HB1 ARG 5 -4.200 2.138 -1.345 31 HG2 ARG 5 HG2 ARG 5 -2.572 4.528 -1.345 32 HG3 ARG 5 HG1 ARG 5 -3.137 4.175 -2.979 33 HD2 ARG 5 HD2 ARG 5 -4.857 5.512 -1.946 34 HD3 ARG 5 HD1 ARG 5 -5.468 3.845 -1.935 35 HE ARG 5 HE ARG 5 -3.962 4.876 0.428 36 HH11 ARG 5 HH21 ARG 5 -7.097 5.027 -0.573 37 HH12 ARG 5 HH22 ARG 5 -7.767 4.065 0.702 38 HH21 ARG 5 HH11 ARG 5 -4.684 3.004 1.882 39 HH22 ARG 5 HH12 ARG 5 -6.401 2.918 2.090 40 H GLN 6 HN GLN 6 -0.897 0.816 -2.119 41 HA GLN 6 HA GLN 6 -1.701 -1.783 -1.126 42 HB2 GLN 6 HB2 GLN 6 -0.552 -2.527 -2.988 43 HB3 GLN 6 HB1 GLN 6 -0.748 -0.840 -3.450 44 HG2 GLN 6 HG2 GLN 6 1.537 -1.191 -3.817 45 HG3 GLN 6 HG1 GLN 6 1.529 -0.507 -2.192 46 HE21 GLN 6 HE21 GLN 6 0.760 -3.840 -3.337 47 HE22 GLN 6 HE22 GLN 6 1.901 -4.605 -2.339 48 H LEU 7 HN LEU 7 1.124 0.313 -0.571 49 HA LEU 7 HA LEU 7 2.708 -1.632 0.847 50 HB2 LEU 7 HB2 LEU 7 3.620 0.441 -0.079 51 HB3 LEU 7 HB1 LEU 7 2.561 1.402 0.952 52 HG LEU 7 HG LEU 7 5.004 1.091 1.728 53 HD11 LEU 7 HD11 LEU 7 2.680 1.535 3.085 54 HD12 LEU 7 HD12 LEU 7 4.276 1.556 3.835 55 HD13 LEU 7 HD13 LEU 7 3.281 0.101 3.917 56 HD21 LEU 7 HD21 LEU 7 5.095 -1.349 1.259 57 HD22 LEU 7 HD22 LEU 7 3.871 -1.618 2.500 58 HD23 LEU 7 HD23 LEU 7 5.458 -0.992 2.947 59 H GLU 8 HN GLU 8 0.598 1.005 2.042 60 HA GLU 8 HA GLU 8 0.755 0.206 4.805 61 HB2 GLU 8 HB2 GLU 8 -0.614 2.143 3.091 62 HB3 GLU 8 HB1 GLU 8 -1.647 1.577 4.404 63 HG2 GLU 8 HG2 GLU 8 -0.408 2.628 5.988 64 HG3 GLU 8 HG1 GLU 8 1.116 2.160 5.233 65 H GLU 9 HN GLU 9 -1.073 -0.888 2.061 66 HA GLU 9 HA GLU 9 -3.127 -2.260 3.672 67 HB2 GLU 9 HB2 GLU 9 -3.712 -1.333 1.507 68 HB3 GLU 9 HB1 GLU 9 -2.382 -2.193 0.729 69 HG2 GLU 9 HG2 GLU 9 -3.964 -4.107 2.144 70 HG3 GLU 9 HG1 GLU 9 -5.048 -3.111 1.171 71 H PHE 10 HN PHE 10 0.016 -2.907 2.368 72 HA PHE 10 HA PHE 10 -0.303 -5.853 2.623 73 HB2 PHE 10 HB2 PHE 10 0.939 -4.369 0.782 74 HB3 PHE 10 HB1 PHE 10 2.262 -4.453 1.943 75 HD1 PHE 10 HD1 PHE 10 2.681 -6.894 2.949 76 HD2 PHE 10 HD2 PHE 10 0.757 -6.061 -0.800 77 HE1 PHE 10 HE1 PHE 10 3.219 -9.183 2.164 78 HE2 PHE 10 HE2 PHE 10 1.296 -8.351 -1.584 79 HZ PHE 10 HZ PHE 10 2.527 -9.912 -0.102 80 H LEU 11 HN LEU 11 0.755 -3.123 4.416 81 HA LEU 11 HA LEU 11 1.662 -4.862 6.619 82 HB2 LEU 11 HB2 LEU 11 3.538 -4.367 4.860 83 HB3 LEU 11 HB1 LEU 11 3.564 -2.763 5.594 84 HG LEU 11 HG LEU 11 5.209 -4.347 6.626 85 HD11 LEU 11 HD11 LEU 11 4.673 -3.756 8.913 86 HD12 LEU 11 HD12 LEU 11 2.967 -3.562 8.512 87 HD13 LEU 11 HD13 LEU 11 4.157 -2.426 7.876 88 HD21 LEU 11 HD21 LEU 11 3.441 -6.282 6.329 89 HD22 LEU 11 HD22 LEU 11 2.877 -5.743 7.911 90 HD23 LEU 11 HD23 LEU 11 4.537 -6.304 7.712 91 HN1 NH2 12 HN1 NH2 12 2.058 -1.383 5.676 92 HN2 NH2 12 HN2 NH2 12 1.286 -0.767 7.056 Start of MODEL 72 1 H1 ACE 1 HA2 ACE 1 -0.940 7.848 -3.794 2 H2 ACE 1 HA3 ACE 1 0.691 7.232 -3.522 3 H3 ACE 1 HA1 ACE 1 -0.476 7.248 -2.200 4 H LEU 2 HN LEU 2 -0.003 5.854 -5.465 5 HA LEU 2 HA LEU 2 -1.959 3.742 -5.024 6 HB2 LEU 2 HB2 LEU 2 -0.930 4.890 -7.196 7 HB3 LEU 2 HB1 LEU 2 0.268 3.608 -7.034 8 HG LEU 2 HG LEU 2 -1.424 1.899 -7.176 9 HD11 LEU 2 HD11 LEU 2 -3.223 4.201 -6.613 10 HD12 LEU 2 HD12 LEU 2 -3.342 2.523 -6.082 11 HD13 LEU 2 HD13 LEU 2 -3.848 2.970 -7.711 12 HD21 LEU 2 HD21 LEU 2 -0.749 2.710 -9.340 13 HD22 LEU 2 HD22 LEU 2 -1.803 4.118 -9.205 14 HD23 LEU 2 HD23 LEU 2 -2.500 2.509 -9.395 15 H VAL 3 HN VAL 3 1.603 3.882 -5.172 16 HA VAL 3 HA VAL 3 1.973 1.132 -4.311 17 HB VAL 3 HB VAL 3 4.340 1.971 -4.019 18 HG11 VAL 3 HG11 VAL 3 3.306 3.095 -6.601 19 HG12 VAL 3 HG12 VAL 3 3.099 1.373 -6.278 20 HG13 VAL 3 HG13 VAL 3 4.716 2.077 -6.313 21 HG21 VAL 3 HG21 VAL 3 4.046 4.523 -5.240 22 HG22 VAL 3 HG22 VAL 3 4.645 4.168 -3.620 23 HG23 VAL 3 HG23 VAL 3 2.927 4.473 -3.877 24 H GLY 4 HN GLY 4 1.353 4.171 -2.765 25 HA2 GLY 4 HA2 GLY 4 2.347 3.443 -0.130 26 HA3 GLY 4 HA1 GLY 4 1.277 4.802 -0.494 27 H ARG 5 HN ARG 5 -0.809 3.425 -1.770 28 HA ARG 5 HA ARG 5 -2.333 2.460 0.474 29 HB2 ARG 5 HB2 ARG 5 -2.592 2.742 -2.483 30 HB3 ARG 5 HB1 ARG 5 -3.704 1.618 -1.700 31 HG2 ARG 5 HG2 ARG 5 -3.305 4.540 -0.994 32 HG3 ARG 5 HG1 ARG 5 -4.727 3.830 -1.760 33 HD2 ARG 5 HD2 ARG 5 -4.277 2.305 0.583 34 HD3 ARG 5 HD1 ARG 5 -4.116 4.009 1.057 35 HE ARG 5 HE ARG 5 -6.562 2.736 0.105 36 HH11 ARG 5 HH21 ARG 5 -5.475 5.373 1.715 37 HH12 ARG 5 HH22 ARG 5 -6.511 6.533 0.953 38 HH21 ARG 5 HH11 ARG 5 -7.585 4.345 -1.513 39 HH22 ARG 5 HH12 ARG 5 -7.703 5.952 -0.877 40 H GLN 6 HN GLN 6 -0.625 0.841 -2.208 41 HA GLN 6 HA GLN 6 -1.434 -1.841 -1.591 42 HB2 GLN 6 HB2 GLN 6 0.132 -0.486 -3.470 43 HB3 GLN 6 HB1 GLN 6 1.278 -1.544 -2.643 44 HG2 GLN 6 HG2 GLN 6 -0.990 -3.137 -3.026 45 HG3 GLN 6 HG1 GLN 6 -0.822 -2.237 -4.534 46 HE21 GLN 6 HE21 GLN 6 1.607 -3.609 -2.232 47 HE22 GLN 6 HE22 GLN 6 2.455 -4.474 -3.421 48 H LEU 7 HN LEU 7 1.696 -0.219 -0.876 49 HA LEU 7 HA LEU 7 2.729 -2.191 0.878 50 HB2 LEU 7 HB2 LEU 7 3.245 0.535 0.052 51 HB3 LEU 7 HB1 LEU 7 3.537 0.370 1.784 52 HG LEU 7 HG LEU 7 4.832 -1.783 1.152 53 HD11 LEU 7 HD11 LEU 7 5.879 -1.364 -1.217 54 HD12 LEU 7 HD12 LEU 7 4.404 -0.442 -1.507 55 HD13 LEU 7 HD13 LEU 7 4.307 -2.155 -1.099 56 HD21 LEU 7 HD21 LEU 7 6.704 -0.022 0.159 57 HD22 LEU 7 HD22 LEU 7 6.361 -0.261 1.873 58 HD23 LEU 7 HD23 LEU 7 5.590 1.060 0.995 59 H GLU 8 HN GLU 8 0.717 0.671 1.571 60 HA GLU 8 HA GLU 8 0.584 0.321 4.416 61 HB2 GLU 8 HB2 GLU 8 -0.002 2.392 3.189 62 HB3 GLU 8 HB1 GLU 8 -1.354 1.556 2.425 63 HG2 GLU 8 HG2 GLU 8 -2.132 2.884 4.348 64 HG3 GLU 8 HG1 GLU 8 -2.363 1.160 4.646 65 H GLU 9 HN GLU 9 -1.047 -1.142 1.708 66 HA GLU 9 HA GLU 9 -3.227 -2.332 3.247 67 HB2 GLU 9 HB2 GLU 9 -2.192 -2.201 0.489 68 HB3 GLU 9 HB1 GLU 9 -2.944 -3.745 0.889 69 HG2 GLU 9 HG2 GLU 9 -4.536 -1.575 1.939 70 HG3 GLU 9 HG1 GLU 9 -4.253 -1.336 0.214 71 H PHE 10 HN PHE 10 0.066 -3.136 2.421 72 HA PHE 10 HA PHE 10 -0.255 -5.961 3.300 73 HB2 PHE 10 HB2 PHE 10 1.614 -4.325 1.695 74 HB3 PHE 10 HB1 PHE 10 2.395 -5.543 2.702 75 HD1 PHE 10 HD2 PHE 10 0.384 -7.691 2.756 76 HD2 PHE 10 HD1 PHE 10 1.672 -5.197 -0.493 77 HE1 PHE 10 HE2 PHE 10 -0.278 -9.454 1.141 78 HE2 PHE 10 HE1 PHE 10 1.012 -6.959 -2.108 79 HZ PHE 10 HZ PHE 10 0.035 -9.086 -1.291 80 H LEU 11 HN LEU 11 0.522 -2.905 4.576 81 HA LEU 11 HA LEU 11 2.461 -3.810 6.585 82 HB2 LEU 11 HB2 LEU 11 1.891 -1.456 5.372 83 HB3 LEU 11 HB1 LEU 11 0.950 -1.257 6.851 84 HG LEU 11 HG LEU 11 3.023 -1.911 8.147 85 HD11 LEU 11 HD11 LEU 11 3.973 -2.795 5.772 86 HD12 LEU 11 HD12 LEU 11 5.023 -2.319 7.105 87 HD13 LEU 11 HD13 LEU 11 4.691 -1.185 5.796 88 HD21 LEU 11 HD21 LEU 11 2.231 0.479 7.631 89 HD22 LEU 11 HD22 LEU 11 3.484 0.508 6.390 90 HD23 LEU 11 HD23 LEU 11 3.925 0.295 8.084 91 HN1 NH2 12 HN1 NH2 12 -0.824 -2.323 6.935 92 HN2 NH2 12 HN2 NH2 12 -1.252 -3.223 8.309 Start of MODEL 73 1 H1 ACE 1 HA2 ACE 1 0.717 7.062 -4.063 2 H2 ACE 1 HA3 ACE 1 -0.818 7.505 -3.318 3 H3 ACE 1 HA1 ACE 1 -0.689 7.404 -5.073 4 H LEU 2 HN LEU 2 -0.391 5.253 -6.020 5 HA LEU 2 HA LEU 2 -2.043 3.240 -4.779 6 HB2 LEU 2 HB2 LEU 2 -1.960 3.303 -7.150 7 HB3 LEU 2 HB1 LEU 2 -0.203 3.424 -7.169 8 HG LEU 2 HG LEU 2 -1.286 1.144 -7.793 9 HD11 LEU 2 HD11 LEU 2 1.159 1.867 -6.761 10 HD12 LEU 2 HD12 LEU 2 0.760 0.267 -7.385 11 HD13 LEU 2 HD13 LEU 2 0.653 0.592 -5.655 12 HD21 LEU 2 HD21 LEU 2 -2.408 -0.013 -6.208 13 HD22 LEU 2 HD22 LEU 2 -2.448 1.484 -5.277 14 HD23 LEU 2 HD23 LEU 2 -1.167 0.306 -4.999 15 H VAL 3 HN VAL 3 1.445 3.734 -5.100 16 HA VAL 3 HA VAL 3 2.222 1.205 -3.931 17 HB VAL 3 HB VAL 3 3.752 3.819 -3.932 18 HG11 VAL 3 HG11 VAL 3 5.446 2.486 -3.286 19 HG12 VAL 3 HG12 VAL 3 5.247 1.529 -4.755 20 HG13 VAL 3 HG13 VAL 3 4.360 1.097 -3.293 21 HG21 VAL 3 HG21 VAL 3 2.943 2.015 -6.195 22 HG22 VAL 3 HG22 VAL 3 4.518 2.809 -6.251 23 HG23 VAL 3 HG23 VAL 3 3.045 3.775 -6.158 24 H GLY 4 HN GLY 4 1.228 4.310 -2.659 25 HA2 GLY 4 HA2 GLY 4 2.276 3.882 0.025 26 HA3 GLY 4 HA1 GLY 4 1.099 5.116 -0.442 27 H ARG 5 HN ARG 5 -0.950 3.699 -1.485 28 HA ARG 5 HA ARG 5 -2.259 2.580 0.840 29 HB2 ARG 5 HB2 ARG 5 -2.782 3.054 -2.054 30 HB3 ARG 5 HB1 ARG 5 -3.773 1.815 -1.281 31 HG2 ARG 5 HG2 ARG 5 -5.077 3.538 -0.598 32 HG3 ARG 5 HG1 ARG 5 -3.806 3.843 0.586 33 HD2 ARG 5 HD2 ARG 5 -2.695 5.392 -0.989 34 HD3 ARG 5 HD1 ARG 5 -3.975 5.095 -2.181 35 HE ARG 5 HE ARG 5 -5.285 5.785 0.210 36 HH11 ARG 5 HH21 ARG 5 -4.748 7.178 -2.655 37 HH12 ARG 5 HH22 ARG 5 -4.502 8.797 -2.090 38 HH21 ARG 5 HH11 ARG 5 -4.231 7.872 1.240 39 HH22 ARG 5 HH12 ARG 5 -4.210 9.190 0.117 40 H GLN 6 HN GLN 6 -0.417 1.297 -1.849 41 HA GLN 6 HA GLN 6 -1.158 -1.468 -1.656 42 HB2 GLN 6 HB2 GLN 6 -0.043 -0.809 -3.609 43 HB3 GLN 6 HB1 GLN 6 1.109 0.188 -2.731 44 HG2 GLN 6 HG2 GLN 6 2.559 -1.526 -3.049 45 HG3 GLN 6 HG1 GLN 6 1.674 -2.353 -1.776 46 HE21 GLN 6 HE21 GLN 6 -0.075 -3.869 -2.467 47 HE22 GLN 6 HE22 GLN 6 -0.015 -4.563 -4.015 48 H LEU 7 HN LEU 7 1.900 0.064 -0.581 49 HA LEU 7 HA LEU 7 2.748 -2.073 1.088 50 HB2 LEU 7 HB2 LEU 7 3.546 0.535 0.319 51 HB3 LEU 7 HB1 LEU 7 3.561 0.513 2.083 52 HG LEU 7 HG LEU 7 4.708 -1.887 0.786 53 HD11 LEU 7 HD11 LEU 7 6.102 0.806 0.669 54 HD12 LEU 7 HD12 LEU 7 5.529 -0.115 -0.721 55 HD13 LEU 7 HD13 LEU 7 6.839 -0.747 0.276 56 HD21 LEU 7 HD21 LEU 7 5.043 -1.875 3.080 57 HD22 LEU 7 HD22 LEU 7 5.174 -0.119 3.157 58 HD23 LEU 7 HD23 LEU 7 6.528 -1.079 2.559 59 H GLU 8 HN GLU 8 0.714 0.760 1.792 60 HA GLU 8 HA GLU 8 0.562 0.328 4.641 61 HB2 GLU 8 HB2 GLU 8 -0.951 1.865 2.539 62 HB3 GLU 8 HB1 GLU 8 -1.592 1.780 4.181 63 HG2 GLU 8 HG2 GLU 8 0.680 2.552 5.001 64 HG3 GLU 8 HG1 GLU 8 1.104 2.859 3.317 65 H GLU 9 HN GLU 9 -1.044 -1.066 1.885 66 HA GLU 9 HA GLU 9 -3.192 -2.264 3.540 67 HB2 GLU 9 HB2 GLU 9 -3.546 -1.330 1.228 68 HB3 GLU 9 HB1 GLU 9 -2.494 -2.602 0.603 69 HG2 GLU 9 HG2 GLU 9 -4.052 -4.260 0.962 70 HG3 GLU 9 HG1 GLU 9 -4.740 -3.450 2.369 71 H PHE 10 HN PHE 10 -0.028 -2.988 2.406 72 HA PHE 10 HA PHE 10 -0.404 -5.927 2.691 73 HB2 PHE 10 HB2 PHE 10 1.102 -4.264 1.039 74 HB3 PHE 10 HB1 PHE 10 2.289 -4.891 2.182 75 HD1 PHE 10 HD1 PHE 10 -0.821 -6.549 0.958 76 HD2 PHE 10 HD2 PHE 10 3.474 -6.496 0.900 77 HE1 PHE 10 HE1 PHE 10 -0.811 -8.720 -0.240 78 HE2 PHE 10 HE2 PHE 10 3.484 -8.668 -0.298 79 HZ PHE 10 HZ PHE 10 1.341 -9.780 -0.867 80 H LEU 11 HN LEU 11 0.632 -3.176 4.481 81 HA LEU 11 HA LEU 11 1.978 -4.957 6.492 82 HB2 LEU 11 HB2 LEU 11 3.232 -3.068 5.188 83 HB3 LEU 11 HB1 LEU 11 2.354 -1.974 6.258 84 HG LEU 11 HG LEU 11 3.717 -4.301 7.529 85 HD11 LEU 11 HD11 LEU 11 5.334 -3.338 5.816 86 HD12 LEU 11 HD12 LEU 11 5.887 -3.278 7.491 87 HD13 LEU 11 HD13 LEU 11 5.256 -1.825 6.718 88 HD21 LEU 11 HD21 LEU 11 2.759 -1.591 8.194 89 HD22 LEU 11 HD22 LEU 11 4.309 -2.009 8.923 90 HD23 LEU 11 HD23 LEU 11 2.894 -3.018 9.221 91 HN1 NH2 12 HN1 NH2 12 0.966 -5.003 8.531 92 HN2 NH2 12 HN2 NH2 12 -0.241 -3.924 9.039 Start of MODEL 74 1 H1 ACE 1 HA2 ACE 1 -0.857 7.645 -4.742 2 H2 ACE 1 HA3 ACE 1 0.735 7.021 -5.175 3 H3 ACE 1 HA1 ACE 1 0.373 7.425 -3.497 4 H LEU 2 HN LEU 2 -0.555 5.203 -6.125 5 HA LEU 2 HA LEU 2 -2.101 3.429 -4.464 6 HB2 LEU 2 HB2 LEU 2 -1.597 3.778 -7.140 7 HB3 LEU 2 HB1 LEU 2 -0.660 2.324 -6.801 8 HG LEU 2 HG LEU 2 -2.810 1.514 -7.381 9 HD11 LEU 2 HD11 LEU 2 -3.430 0.325 -5.473 10 HD12 LEU 2 HD12 LEU 2 -3.185 1.710 -4.408 11 HD13 LEU 2 HD13 LEU 2 -1.795 0.834 -5.049 12 HD21 LEU 2 HD21 LEU 2 -4.308 3.152 -5.403 13 HD22 LEU 2 HD22 LEU 2 -4.786 2.616 -7.013 14 HD23 LEU 2 HD23 LEU 2 -3.711 4.003 -6.829 15 H VAL 3 HN VAL 3 1.311 3.816 -5.090 16 HA VAL 3 HA VAL 3 2.171 1.213 -4.152 17 HB VAL 3 HB VAL 3 3.670 3.848 -4.073 18 HG11 VAL 3 HG11 VAL 3 4.858 1.957 -3.103 19 HG12 VAL 3 HG12 VAL 3 5.583 2.349 -4.662 20 HG13 VAL 3 HG13 VAL 3 4.499 0.966 -4.516 21 HG21 VAL 3 HG21 VAL 3 2.471 2.469 -6.335 22 HG22 VAL 3 HG22 VAL 3 4.225 2.547 -6.497 23 HG23 VAL 3 HG23 VAL 3 3.292 4.029 -6.293 24 H GLY 4 HN GLY 4 1.444 4.316 -2.653 25 HA2 GLY 4 HA2 GLY 4 2.502 3.592 -0.033 26 HA3 GLY 4 HA1 GLY 4 1.473 4.986 -0.387 27 H ARG 5 HN ARG 5 -0.747 3.862 -1.485 28 HA ARG 5 HA ARG 5 -2.241 2.909 0.752 29 HB2 ARG 5 HB2 ARG 5 -2.985 3.981 -1.463 30 HB3 ARG 5 HB1 ARG 5 -2.812 2.378 -2.176 31 HG2 ARG 5 HG2 ARG 5 -4.535 1.469 -0.863 32 HG3 ARG 5 HG1 ARG 5 -4.440 2.769 0.324 33 HD2 ARG 5 HD2 ARG 5 -5.689 4.229 -0.972 34 HD3 ARG 5 HD1 ARG 5 -5.148 3.498 -2.495 35 HE ARG 5 HE ARG 5 -6.535 1.440 -1.353 36 HH11 ARG 5 HH21 ARG 5 -7.218 4.398 -2.827 37 HH12 ARG 5 HH22 ARG 5 -8.923 4.346 -2.522 38 HH21 ARG 5 HH11 ARG 5 -8.746 1.526 -0.515 39 HH22 ARG 5 HH12 ARG 5 -9.788 2.722 -1.212 40 H GLN 6 HN GLN 6 -0.595 1.207 -1.904 41 HA GLN 6 HA GLN 6 -1.485 -1.444 -1.291 42 HB2 GLN 6 HB2 GLN 6 0.901 -0.204 -2.668 43 HB3 GLN 6 HB1 GLN 6 0.762 -1.956 -2.508 44 HG2 GLN 6 HG2 GLN 6 -1.749 -0.841 -3.408 45 HG3 GLN 6 HG1 GLN 6 -0.441 -0.326 -4.473 46 HE21 GLN 6 HE21 GLN 6 -0.808 -3.413 -2.651 47 HE22 GLN 6 HE22 GLN 6 -0.744 -4.404 -4.027 48 H LEU 7 HN LEU 7 1.530 0.287 -0.373 49 HA LEU 7 HA LEU 7 2.662 -1.731 1.254 50 HB2 LEU 7 HB2 LEU 7 2.715 1.280 1.194 51 HB3 LEU 7 HB1 LEU 7 3.596 0.410 2.451 52 HG LEU 7 HG LEU 7 3.913 -0.158 -0.507 53 HD11 LEU 7 HD11 LEU 7 5.785 1.252 -0.564 54 HD12 LEU 7 HD12 LEU 7 5.942 1.275 1.192 55 HD13 LEU 7 HD13 LEU 7 4.647 2.183 0.411 56 HD21 LEU 7 HD21 LEU 7 5.159 -1.142 2.039 57 HD22 LEU 7 HD22 LEU 7 6.146 -1.077 0.578 58 HD23 LEU 7 HD23 LEU 7 4.677 -2.054 0.609 59 H GLU 8 HN GLU 8 0.297 0.812 2.092 60 HA GLU 8 HA GLU 8 0.113 0.151 4.887 61 HB2 GLU 8 HB2 GLU 8 -0.669 2.275 4.016 62 HB3 GLU 8 HB1 GLU 8 -1.758 1.465 2.890 63 HG2 GLU 8 HG2 GLU 8 -2.823 0.413 5.011 64 HG3 GLU 8 HG1 GLU 8 -1.987 1.696 5.885 65 H GLU 9 HN GLU 9 -1.281 -1.154 1.966 66 HA GLU 9 HA GLU 9 -3.292 -2.788 3.374 67 HB2 GLU 9 HB2 GLU 9 -3.812 -1.914 1.185 68 HB3 GLU 9 HB1 GLU 9 -2.295 -2.519 0.521 69 HG2 GLU 9 HG2 GLU 9 -3.178 -4.861 1.248 70 HG3 GLU 9 HG1 GLU 9 -4.753 -4.068 1.312 71 H PHE 10 HN PHE 10 0.011 -3.011 2.365 72 HA PHE 10 HA PHE 10 0.021 -5.983 2.604 73 HB2 PHE 10 HB2 PHE 10 1.383 -3.963 1.072 74 HB3 PHE 10 HB1 PHE 10 2.573 -4.888 1.987 75 HD1 PHE 10 HD2 PHE 10 -0.158 -5.111 -0.507 76 HD2 PHE 10 HD1 PHE 10 2.983 -7.218 1.528 77 HE1 PHE 10 HE2 PHE 10 -0.387 -6.996 -2.103 78 HE2 PHE 10 HE1 PHE 10 2.753 -9.104 -0.067 79 HZ PHE 10 HZ PHE 10 1.069 -8.991 -1.884 80 H LEU 11 HN LEU 11 0.540 -3.232 4.505 81 HA LEU 11 HA LEU 11 1.753 -4.827 6.655 82 HB2 LEU 11 HB2 LEU 11 3.341 -3.365 4.774 83 HB3 LEU 11 HB1 LEU 11 3.451 -2.542 6.331 84 HG LEU 11 HG LEU 11 3.644 -5.504 6.414 85 HD11 LEU 11 HD11 LEU 11 5.735 -3.723 5.145 86 HD12 LEU 11 HD12 LEU 11 5.026 -5.198 4.489 87 HD13 LEU 11 HD13 LEU 11 6.132 -5.286 5.859 88 HD21 LEU 11 HD21 LEU 11 5.773 -4.195 7.736 89 HD22 LEU 11 HD22 LEU 11 4.323 -4.879 8.471 90 HD23 LEU 11 HD23 LEU 11 4.349 -3.183 7.988 91 HN1 NH2 12 HN1 NH2 12 0.687 -1.625 5.463 92 HN2 NH2 12 HN2 NH2 12 0.173 -1.042 6.973 Start of MODEL 75 1 H1 ACE 1 HA2 ACE 1 -0.026 7.679 -4.753 2 H2 ACE 1 HA3 ACE 1 1.234 7.112 -3.656 3 H3 ACE 1 HA1 ACE 1 -0.315 7.657 -3.013 4 H LEU 2 HN LEU 2 -0.033 5.649 -5.893 5 HA LEU 2 HA LEU 2 -1.910 3.703 -4.924 6 HB2 LEU 2 HB2 LEU 2 -0.125 4.167 -7.242 7 HB3 LEU 2 HB1 LEU 2 -0.520 2.476 -6.943 8 HG LEU 2 HG LEU 2 -2.977 3.541 -6.654 9 HD11 LEU 2 HD11 LEU 2 -1.707 5.227 -8.823 10 HD12 LEU 2 HD12 LEU 2 -1.990 5.827 -7.189 11 HD13 LEU 2 HD13 LEU 2 -3.352 5.341 -8.197 12 HD21 LEU 2 HD21 LEU 2 -1.799 3.018 -9.392 13 HD22 LEU 2 HD22 LEU 2 -3.442 2.684 -8.842 14 HD23 LEU 2 HD23 LEU 2 -2.093 1.725 -8.230 15 H VAL 3 HN VAL 3 1.628 3.844 -5.057 16 HA VAL 3 HA VAL 3 2.078 1.160 -4.065 17 HB VAL 3 HB VAL 3 3.835 3.636 -3.894 18 HG11 VAL 3 HG11 VAL 3 5.654 1.912 -4.070 19 HG12 VAL 3 HG12 VAL 3 4.419 0.659 -3.932 20 HG13 VAL 3 HG13 VAL 3 4.700 1.773 -2.593 21 HG21 VAL 3 HG21 VAL 3 4.393 3.379 -6.117 22 HG22 VAL 3 HG22 VAL 3 2.738 2.772 -6.194 23 HG23 VAL 3 HG23 VAL 3 4.089 1.642 -6.100 24 H GLY 4 HN GLY 4 1.247 4.202 -2.606 25 HA2 GLY 4 HA2 GLY 4 2.124 3.503 0.091 26 HA3 GLY 4 HA1 GLY 4 1.093 4.870 -0.343 27 H ARG 5 HN ARG 5 -0.889 3.440 -1.764 28 HA ARG 5 HA ARG 5 -2.621 2.563 0.370 29 HB2 ARG 5 HB2 ARG 5 -2.842 3.410 -2.227 30 HB3 ARG 5 HB1 ARG 5 -3.155 1.684 -2.408 31 HG2 ARG 5 HG2 ARG 5 -4.551 2.754 -0.096 32 HG3 ARG 5 HG1 ARG 5 -4.983 3.638 -1.562 33 HD2 ARG 5 HD2 ARG 5 -4.857 0.666 -1.793 34 HD3 ARG 5 HD1 ARG 5 -6.223 1.346 -0.888 35 HE ARG 5 HE ARG 5 -7.038 2.230 -2.921 36 HH11 ARG 5 HH11 ARG 5 -4.180 0.559 -3.532 37 HH12 ARG 5 HH12 ARG 5 -3.832 1.359 -5.029 38 HH21 ARG 5 HH21 ARG 5 -6.370 3.694 -4.680 39 HH22 ARG 5 HH22 ARG 5 -5.071 3.130 -5.680 40 H GLN 6 HN GLN 6 -0.848 0.828 -2.196 41 HA GLN 6 HA GLN 6 -1.660 -1.823 -1.486 42 HB2 GLN 6 HB2 GLN 6 -0.691 -1.552 -3.605 43 HB3 GLN 6 HB1 GLN 6 0.583 -0.498 -2.992 44 HG2 GLN 6 HG2 GLN 6 1.766 -2.339 -2.021 45 HG3 GLN 6 HG1 GLN 6 0.407 -3.435 -2.272 46 HE21 GLN 6 HE21 GLN 6 2.594 -1.307 -4.213 47 HE22 GLN 6 HE22 GLN 6 2.673 -2.360 -5.543 48 H LEU 7 HN LEU 7 1.333 -0.004 -0.693 49 HA LEU 7 HA LEU 7 2.485 -1.973 1.006 50 HB2 LEU 7 HB2 LEU 7 3.566 0.053 -0.002 51 HB3 LEU 7 HB1 LEU 7 2.690 1.049 1.159 52 HG LEU 7 HG LEU 7 3.892 0.186 2.992 53 HD11 LEU 7 HD11 LEU 7 3.716 -2.175 2.639 54 HD12 LEU 7 HD12 LEU 7 5.444 -1.823 2.674 55 HD13 LEU 7 HD13 LEU 7 4.628 -2.085 1.133 56 HD21 LEU 7 HD21 LEU 7 6.337 -0.115 1.670 57 HD22 LEU 7 HD22 LEU 7 5.667 1.394 2.288 58 HD23 LEU 7 HD23 LEU 7 5.392 0.930 0.609 59 H GLU 8 HN GLU 8 0.372 0.799 1.825 60 HA GLU 8 HA GLU 8 0.354 0.375 4.649 61 HB2 GLU 8 HB2 GLU 8 -0.500 2.340 3.213 62 HB3 GLU 8 HB1 GLU 8 -1.956 1.373 2.969 63 HG2 GLU 8 HG2 GLU 8 -0.835 2.084 5.694 64 HG3 GLU 8 HG1 GLU 8 -2.128 2.981 4.894 65 H GLU 9 HN GLU 9 -1.355 -1.127 1.984 66 HA GLU 9 HA GLU 9 -3.194 -2.621 3.753 67 HB2 GLU 9 HB2 GLU 9 -4.068 -1.993 1.628 68 HB3 GLU 9 HB1 GLU 9 -2.598 -2.487 0.789 69 HG2 GLU 9 HG2 GLU 9 -4.330 -4.158 0.401 70 HG3 GLU 9 HG1 GLU 9 -3.078 -4.855 1.427 71 H PHE 10 HN PHE 10 -0.011 -2.924 2.522 72 HA PHE 10 HA PHE 10 0.051 -5.887 2.855 73 HB2 PHE 10 HB2 PHE 10 1.714 -3.751 1.547 74 HB3 PHE 10 HB1 PHE 10 2.470 -5.286 1.954 75 HD1 PHE 10 HD2 PHE 10 -0.967 -5.893 1.379 76 HD2 PHE 10 HD1 PHE 10 2.711 -5.088 -0.699 77 HE1 PHE 10 HE2 PHE 10 -1.907 -6.899 -0.677 78 HE2 PHE 10 HE1 PHE 10 1.762 -6.090 -2.757 79 HZ PHE 10 HZ PHE 10 -0.545 -6.998 -2.748 80 H LEU 11 HN LEU 11 0.711 -3.007 4.562 81 HA LEU 11 HA LEU 11 2.998 -3.956 6.112 82 HB2 LEU 11 HB2 LEU 11 2.069 -1.544 5.497 83 HB3 LEU 11 HB1 LEU 11 1.135 -1.767 6.977 84 HG LEU 11 HG LEU 11 3.691 -2.605 7.686 85 HD11 LEU 11 HD11 LEU 11 3.797 -0.213 5.833 86 HD12 LEU 11 HD12 LEU 11 4.722 -1.710 5.711 87 HD13 LEU 11 HD13 LEU 11 5.059 -0.567 7.012 88 HD21 LEU 11 HD21 LEU 11 1.901 -1.104 8.838 89 HD22 LEU 11 HD22 LEU 11 2.732 0.236 8.049 90 HD23 LEU 11 HD23 LEU 11 3.599 -0.787 9.196 91 HN1 NH2 12 HN1 NH2 12 2.902 -4.998 8.166 92 HN2 NH2 12 HN2 NH2 12 1.460 -5.395 8.966 Start of MODEL 76 1 H1 ACE 1 HA2 ACE 1 -0.995 7.825 -3.566 2 H2 ACE 1 HA3 ACE 1 0.013 7.573 -4.991 3 H3 ACE 1 HA1 ACE 1 0.679 7.301 -3.381 4 H LEU 2 HN LEU 2 -0.103 5.592 -5.953 5 HA LEU 2 HA LEU 2 -1.905 3.571 -4.899 6 HB2 LEU 2 HB2 LEU 2 -0.702 4.338 -7.348 7 HB3 LEU 2 HB1 LEU 2 -0.196 2.674 -7.047 8 HG LEU 2 HG LEU 2 -3.051 3.293 -6.516 9 HD11 LEU 2 HD11 LEU 2 -2.881 2.614 -9.265 10 HD12 LEU 2 HD12 LEU 2 -1.809 3.992 -9.015 11 HD13 LEU 2 HD13 LEU 2 -3.511 4.104 -8.564 12 HD21 LEU 2 HD21 LEU 2 -3.281 1.047 -7.582 13 HD22 LEU 2 HD22 LEU 2 -2.155 1.036 -6.225 14 HD23 LEU 2 HD23 LEU 2 -1.543 1.040 -7.879 15 H VAL 3 HN VAL 3 1.627 3.918 -5.156 16 HA VAL 3 HA VAL 3 2.261 1.246 -4.262 17 HB VAL 3 HB VAL 3 3.865 3.798 -3.911 18 HG11 VAL 3 HG11 VAL 3 5.275 1.432 -4.816 19 HG12 VAL 3 HG12 VAL 3 4.394 1.097 -3.325 20 HG13 VAL 3 HG13 VAL 3 5.563 2.416 -3.381 21 HG21 VAL 3 HG21 VAL 3 3.098 2.272 -6.360 22 HG22 VAL 3 HG22 VAL 3 4.763 2.843 -6.254 23 HG23 VAL 3 HG23 VAL 3 3.429 3.993 -6.168 24 H GLY 4 HN GLY 4 1.392 4.234 -2.674 25 HA2 GLY 4 HA2 GLY 4 2.254 3.400 -0.012 26 HA3 GLY 4 HA1 GLY 4 1.269 4.817 -0.384 27 H ARG 5 HN ARG 5 -0.861 3.654 -1.740 28 HA ARG 5 HA ARG 5 -2.557 2.754 0.355 29 HB2 ARG 5 HB2 ARG 5 -2.990 3.666 -2.055 30 HB3 ARG 5 HB1 ARG 5 -2.872 1.975 -2.545 31 HG2 ARG 5 HG2 ARG 5 -4.605 1.462 -0.750 32 HG3 ARG 5 HG1 ARG 5 -4.845 3.204 -0.609 33 HD2 ARG 5 HD2 ARG 5 -5.181 1.582 -3.161 34 HD3 ARG 5 HD1 ARG 5 -6.495 2.269 -2.183 35 HE ARG 5 HE ARG 5 -4.375 4.093 -3.207 36 HH11 ARG 5 HH21 ARG 5 -6.270 3.354 -5.373 37 HH12 ARG 5 HH22 ARG 5 -7.506 4.557 -5.214 38 HH21 ARG 5 HH11 ARG 5 -6.556 5.490 -2.012 39 HH22 ARG 5 HH12 ARG 5 -7.669 5.767 -3.311 40 H GLN 6 HN GLN 6 -0.821 0.888 -2.159 41 HA GLN 6 HA GLN 6 -1.692 -1.706 -1.285 42 HB2 GLN 6 HB2 GLN 6 -0.598 -0.913 -3.485 43 HB3 GLN 6 HB1 GLN 6 0.938 -1.057 -2.628 44 HG2 GLN 6 HG2 GLN 6 0.754 -3.372 -2.407 45 HG3 GLN 6 HG1 GLN 6 -1.003 -3.345 -2.554 46 HE21 GLN 6 HE21 GLN 6 0.879 -1.448 -4.827 47 HE22 GLN 6 HE22 GLN 6 0.642 -2.464 -6.165 48 H LEU 7 HN LEU 7 1.436 -0.003 -0.721 49 HA LEU 7 HA LEU 7 2.608 -1.925 0.980 50 HB2 LEU 7 HB2 LEU 7 3.246 0.520 -0.025 51 HB3 LEU 7 HB1 LEU 7 2.973 0.938 1.668 52 HG LEU 7 HG LEU 7 5.300 0.353 1.440 53 HD11 LEU 7 HD11 LEU 7 4.170 -2.210 2.501 54 HD12 LEU 7 HD12 LEU 7 3.747 -0.702 3.312 55 HD13 LEU 7 HD13 LEU 7 5.438 -1.185 3.172 56 HD21 LEU 7 HD21 LEU 7 4.359 -1.345 -0.588 57 HD22 LEU 7 HD22 LEU 7 5.003 -2.430 0.645 58 HD23 LEU 7 HD23 LEU 7 6.031 -1.177 -0.051 59 H GLU 8 HN GLU 8 0.567 0.866 1.901 60 HA GLU 8 HA GLU 8 0.540 0.393 4.705 61 HB2 GLU 8 HB2 GLU 8 -0.344 2.339 3.163 62 HB3 GLU 8 HB1 GLU 8 -1.836 1.402 3.150 63 HG2 GLU 8 HG2 GLU 8 -0.585 1.812 5.809 64 HG3 GLU 8 HG1 GLU 8 -1.269 3.246 5.048 65 H GLU 9 HN GLU 9 -1.213 -1.018 2.018 66 HA GLU 9 HA GLU 9 -3.045 -2.538 3.764 67 HB2 GLU 9 HB2 GLU 9 -3.733 -1.702 1.553 68 HB3 GLU 9 HB1 GLU 9 -2.432 -2.615 0.787 69 HG2 GLU 9 HG2 GLU 9 -4.513 -3.982 2.495 70 HG3 GLU 9 HG1 GLU 9 -4.788 -3.678 0.780 71 H PHE 10 HN PHE 10 0.127 -2.867 2.471 72 HA PHE 10 HA PHE 10 0.203 -5.807 2.521 73 HB2 PHE 10 HB2 PHE 10 1.505 -4.138 1.031 74 HB3 PHE 10 HB1 PHE 10 2.518 -3.858 2.445 75 HD1 PHE 10 HD2 PHE 10 1.390 -6.408 -0.002 76 HD2 PHE 10 HD1 PHE 10 4.101 -5.505 3.204 77 HE1 PHE 10 HE2 PHE 10 2.684 -8.459 -0.520 78 HE2 PHE 10 HE1 PHE 10 5.398 -7.554 2.685 79 HZ PHE 10 HZ PHE 10 4.691 -9.031 0.823 80 H LEU 11 HN LEU 11 0.829 -3.133 4.686 81 HA LEU 11 HA LEU 11 2.488 -4.594 6.586 82 HB2 LEU 11 HB2 LEU 11 2.066 -2.018 6.087 83 HB3 LEU 11 HB1 LEU 11 0.787 -2.221 7.282 84 HG LEU 11 HG LEU 11 3.442 -3.364 7.984 85 HD11 LEU 11 HD11 LEU 11 3.180 -0.649 7.092 86 HD12 LEU 11 HD12 LEU 11 4.599 -1.446 7.769 87 HD13 LEU 11 HD13 LEU 11 3.447 -0.644 8.836 88 HD21 LEU 11 HD21 LEU 11 0.984 -2.649 9.245 89 HD22 LEU 11 HD22 LEU 11 2.251 -1.638 9.941 90 HD23 LEU 11 HD23 LEU 11 2.402 -3.395 9.982 91 HN1 NH2 12 HN1 NH2 12 1.746 -5.730 8.471 92 HN2 NH2 12 HN2 NH2 12 0.107 -5.991 8.826 Start of MODEL 77 1 H1 ACE 1 HA2 ACE 1 0.932 7.349 -4.390 2 H2 ACE 1 HA3 ACE 1 0.871 7.014 -2.659 3 H3 ACE 1 HA1 ACE 1 -0.511 7.760 -3.462 4 H LEU 2 HN LEU 2 0.482 5.641 -5.691 5 HA LEU 2 HA LEU 2 -1.642 3.748 -5.206 6 HB2 LEU 2 HB2 LEU 2 0.743 3.974 -7.056 7 HB3 LEU 2 HB1 LEU 2 -0.294 2.552 -7.098 8 HG LEU 2 HG LEU 2 -0.775 4.627 -8.678 9 HD11 LEU 2 HD11 LEU 2 -2.842 3.052 -7.123 10 HD12 LEU 2 HD12 LEU 2 -2.149 2.654 -8.696 11 HD13 LEU 2 HD13 LEU 2 -3.229 4.038 -8.534 12 HD21 LEU 2 HD21 LEU 2 -0.899 6.264 -6.806 13 HD22 LEU 2 HD22 LEU 2 -2.267 5.373 -6.139 14 HD23 LEU 2 HD23 LEU 2 -2.416 6.172 -7.702 15 H VAL 3 HN VAL 3 1.908 3.562 -4.985 16 HA VAL 3 HA VAL 3 1.921 0.873 -3.885 17 HB VAL 3 HB VAL 3 4.314 1.483 -3.432 18 HG11 VAL 3 HG11 VAL 3 3.349 2.404 -6.154 19 HG12 VAL 3 HG12 VAL 3 3.499 0.711 -5.683 20 HG13 VAL 3 HG13 VAL 3 4.933 1.736 -5.761 21 HG21 VAL 3 HG21 VAL 3 4.555 3.934 -4.745 22 HG22 VAL 3 HG22 VAL 3 4.704 3.669 -3.010 23 HG23 VAL 3 HG23 VAL 3 3.153 4.149 -3.698 24 H GLY 4 HN GLY 4 1.343 4.026 -2.628 25 HA2 GLY 4 HA2 GLY 4 2.122 3.487 0.119 26 HA3 GLY 4 HA1 GLY 4 1.125 4.841 -0.428 27 H ARG 5 HN ARG 5 -0.958 3.511 -1.699 28 HA ARG 5 HA ARG 5 -2.587 2.676 0.542 29 HB2 ARG 5 HB2 ARG 5 -2.800 3.198 -2.317 30 HB3 ARG 5 HB1 ARG 5 -3.741 1.777 -1.866 31 HG2 ARG 5 HG2 ARG 5 -5.268 3.011 -0.742 32 HG3 ARG 5 HG1 ARG 5 -4.024 3.981 0.047 33 HD2 ARG 5 HD2 ARG 5 -3.839 4.876 -2.547 34 HD3 ARG 5 HD1 ARG 5 -5.579 4.570 -2.390 35 HE ARG 5 HE ARG 5 -5.144 5.853 -0.072 36 HH11 ARG 5 HH21 ARG 5 -5.506 6.959 -3.136 37 HH12 ARG 5 HH22 ARG 5 -4.639 8.445 -2.931 38 HH21 ARG 5 HH11 ARG 5 -3.335 7.575 0.162 39 HH22 ARG 5 HH12 ARG 5 -3.412 8.793 -1.067 40 H GLN 6 HN GLN 6 -1.151 0.909 -2.215 41 HA GLN 6 HA GLN 6 -1.951 -1.719 -1.479 42 HB2 GLN 6 HB2 GLN 6 -0.895 -0.862 -3.632 43 HB3 GLN 6 HB1 GLN 6 0.654 -0.870 -2.788 44 HG2 GLN 6 HG2 GLN 6 -0.114 -3.358 -2.186 45 HG3 GLN 6 HG1 GLN 6 -1.033 -3.168 -3.679 46 HE21 GLN 6 HE21 GLN 6 0.156 -2.997 -5.687 47 HE22 GLN 6 HE22 GLN 6 1.829 -3.273 -5.771 48 H LEU 7 HN LEU 7 1.048 0.077 -0.696 49 HA LEU 7 HA LEU 7 2.196 -1.985 0.949 50 HB2 LEU 7 HB2 LEU 7 3.305 0.034 -0.151 51 HB3 LEU 7 HB1 LEU 7 2.606 1.013 1.139 52 HG LEU 7 HG LEU 7 4.202 -1.444 1.815 53 HD11 LEU 7 HD11 LEU 7 5.744 -0.288 0.409 54 HD12 LEU 7 HD12 LEU 7 6.171 0.173 2.057 55 HD13 LEU 7 HD13 LEU 7 5.252 1.285 1.040 56 HD21 LEU 7 HD21 LEU 7 4.707 0.627 3.605 57 HD22 LEU 7 HD22 LEU 7 3.558 -0.689 3.847 58 HD23 LEU 7 HD23 LEU 7 3.009 0.849 3.183 59 H GLU 8 HN GLU 8 -0.105 0.622 1.551 60 HA GLU 8 HA GLU 8 -0.002 0.592 4.424 61 HB2 GLU 8 HB2 GLU 8 -1.904 1.424 2.259 62 HB3 GLU 8 HB1 GLU 8 -2.530 1.324 3.905 63 HG2 GLU 8 HG2 GLU 8 -0.060 2.887 3.103 64 HG3 GLU 8 HG1 GLU 8 -1.656 3.596 3.345 65 H GLU 9 HN GLU 9 -1.652 -1.334 1.989 66 HA GLU 9 HA GLU 9 -3.115 -2.923 4.021 67 HB2 GLU 9 HB2 GLU 9 -2.981 -2.655 1.039 68 HB3 GLU 9 HB1 GLU 9 -3.591 -4.172 1.701 69 HG2 GLU 9 HG2 GLU 9 -4.657 -1.389 2.260 70 HG3 GLU 9 HG1 GLU 9 -5.470 -2.669 1.360 71 H PHE 10 HN PHE 10 -0.089 -2.886 2.445 72 HA PHE 10 HA PHE 10 0.381 -5.808 2.752 73 HB2 PHE 10 HB2 PHE 10 1.059 -3.895 0.881 74 HB3 PHE 10 HB1 PHE 10 2.534 -4.012 1.838 75 HD1 PHE 10 HD1 PHE 10 -0.072 -6.335 0.442 76 HD2 PHE 10 HD2 PHE 10 4.097 -5.558 1.121 77 HE1 PHE 10 HE1 PHE 10 0.512 -8.446 -0.723 78 HE2 PHE 10 HE2 PHE 10 4.681 -7.667 -0.042 79 HZ PHE 10 HZ PHE 10 2.890 -9.111 -0.966 80 H LEU 11 HN LEU 11 0.834 -2.855 4.427 81 HA LEU 11 HA LEU 11 3.317 -3.503 5.797 82 HB2 LEU 11 HB2 LEU 11 2.630 -1.212 5.481 83 HB3 LEU 11 HB1 LEU 11 1.061 -1.525 6.223 84 HG LEU 11 HG LEU 11 3.411 -2.186 7.897 85 HD11 LEU 11 HD11 LEU 11 4.343 -0.165 7.107 86 HD12 LEU 11 HD12 LEU 11 3.469 0.329 8.556 87 HD13 LEU 11 HD13 LEU 11 2.766 0.610 6.965 88 HD21 LEU 11 HD21 LEU 11 1.750 -0.625 9.369 89 HD22 LEU 11 HD22 LEU 11 1.497 -2.356 9.146 90 HD23 LEU 11 HD23 LEU 11 0.619 -1.201 8.143 91 HN1 NH2 12 HN1 NH2 12 3.522 -4.425 7.928 92 HN2 NH2 12 HN2 NH2 12 2.222 -5.133 8.760 Start of MODEL 78 1 H1 ACE 1 HA2 ACE 1 1.217 7.205 -4.261 2 H2 ACE 1 HA3 ACE 1 0.252 7.561 -2.828 3 H3 ACE 1 HA1 ACE 1 -0.377 7.940 -4.431 4 H LEU 2 HN LEU 2 -0.218 5.790 -5.914 5 HA LEU 2 HA LEU 2 -2.109 3.922 -4.809 6 HB2 LEU 2 HB2 LEU 2 -1.136 4.660 -7.287 7 HB3 LEU 2 HB1 LEU 2 -0.444 3.050 -7.082 8 HG LEU 2 HG LEU 2 -2.662 2.928 -8.161 9 HD11 LEU 2 HD11 LEU 2 -2.795 0.955 -7.088 10 HD12 LEU 2 HD12 LEU 2 -3.614 1.766 -5.755 11 HD13 LEU 2 HD13 LEU 2 -1.859 1.597 -5.739 12 HD21 LEU 2 HD21 LEU 2 -3.285 4.844 -6.069 13 HD22 LEU 2 HD22 LEU 2 -4.411 3.486 -6.031 14 HD23 LEU 2 HD23 LEU 2 -4.217 4.429 -7.509 15 H VAL 3 HN VAL 3 1.400 3.872 -5.304 16 HA VAL 3 HA VAL 3 1.798 1.145 -4.415 17 HB VAL 3 HB VAL 3 3.646 3.559 -4.435 18 HG11 VAL 3 HG11 VAL 3 5.109 1.262 -4.981 19 HG12 VAL 3 HG12 VAL 3 3.994 0.742 -3.717 20 HG13 VAL 3 HG13 VAL 3 5.069 2.111 -3.435 21 HG21 VAL 3 HG21 VAL 3 3.964 3.233 -6.679 22 HG22 VAL 3 HG22 VAL 3 2.352 2.524 -6.593 23 HG23 VAL 3 HG23 VAL 3 3.775 1.483 -6.553 24 H GLY 4 HN GLY 4 1.385 4.231 -2.833 25 HA2 GLY 4 HA2 GLY 4 2.462 3.432 -0.257 26 HA3 GLY 4 HA1 GLY 4 1.446 4.846 -0.559 27 H ARG 5 HN ARG 5 -0.792 3.645 -1.692 28 HA ARG 5 HA ARG 5 -2.271 2.759 0.590 29 HB2 ARG 5 HB2 ARG 5 -3.068 3.765 -1.624 30 HB3 ARG 5 HB1 ARG 5 -2.840 2.164 -2.331 31 HG2 ARG 5 HG2 ARG 5 -4.960 1.747 -1.654 32 HG3 ARG 5 HG1 ARG 5 -4.275 1.609 -0.035 33 HD2 ARG 5 HD2 ARG 5 -5.555 3.374 0.583 34 HD3 ARG 5 HD1 ARG 5 -4.606 4.387 -0.523 35 HE ARG 5 HE ARG 5 -6.353 4.212 -2.113 36 HH11 ARG 5 HH11 ARG 5 -6.630 1.847 0.390 37 HH12 ARG 5 HH12 ARG 5 -8.194 1.306 -0.118 38 HH21 ARG 5 HH21 ARG 5 -8.396 3.518 -2.779 39 HH22 ARG 5 HH22 ARG 5 -9.191 2.247 -1.910 40 H GLN 6 HN GLN 6 -0.822 0.957 -2.137 41 HA GLN 6 HA GLN 6 -1.611 -1.662 -1.374 42 HB2 GLN 6 HB2 GLN 6 -0.598 -1.040 -3.531 43 HB3 GLN 6 HB1 GLN 6 0.914 -0.636 -2.717 44 HG2 GLN 6 HG2 GLN 6 0.508 -3.171 -1.801 45 HG3 GLN 6 HG1 GLN 6 -0.204 -3.285 -3.411 46 HE21 GLN 6 HE21 GLN 6 2.740 -1.777 -1.940 47 HE22 GLN 6 HE22 GLN 6 3.786 -2.279 -3.179 48 H LEU 7 HN LEU 7 1.404 0.126 -0.598 49 HA LEU 7 HA LEU 7 2.594 -1.821 1.083 50 HB2 LEU 7 HB2 LEU 7 3.234 0.633 0.164 51 HB3 LEU 7 HB1 LEU 7 2.766 1.068 1.808 52 HG LEU 7 HG LEU 7 5.113 0.597 1.884 53 HD11 LEU 7 HD11 LEU 7 3.719 -1.944 2.771 54 HD12 LEU 7 HD12 LEU 7 3.662 -0.431 3.678 55 HD13 LEU 7 HD13 LEU 7 5.201 -1.256 3.433 56 HD21 LEU 7 HD21 LEU 7 4.317 -1.641 0.072 57 HD22 LEU 7 HD22 LEU 7 5.698 -1.905 1.139 58 HD23 LEU 7 HD23 LEU 7 5.716 -0.572 -0.015 59 H GLU 8 HN GLU 8 0.138 0.649 1.782 60 HA GLU 8 HA GLU 8 0.041 0.261 4.630 61 HB2 GLU 8 HB2 GLU 8 -0.940 2.226 3.740 62 HB3 GLU 8 HB1 GLU 8 -1.797 1.331 2.485 63 HG2 GLU 8 HG2 GLU 8 -3.380 2.026 4.216 64 HG3 GLU 8 HG1 GLU 8 -3.207 0.272 4.246 65 H GLU 9 HN GLU 9 -1.341 -1.409 1.879 66 HA GLU 9 HA GLU 9 -3.197 -3.021 3.499 67 HB2 GLU 9 HB2 GLU 9 -2.293 -2.887 0.621 68 HB3 GLU 9 HB1 GLU 9 -3.314 -4.212 1.181 69 HG2 GLU 9 HG2 GLU 9 -5.040 -2.675 1.887 70 HG3 GLU 9 HG1 GLU 9 -3.999 -1.286 1.569 71 H PHE 10 HN PHE 10 0.109 -3.142 2.498 72 HA PHE 10 HA PHE 10 0.350 -6.066 2.978 73 HB2 PHE 10 HB2 PHE 10 1.566 -4.159 1.319 74 HB3 PHE 10 HB1 PHE 10 2.796 -4.541 2.523 75 HD1 PHE 10 HD2 PHE 10 0.213 -6.345 0.472 76 HD2 PHE 10 HD1 PHE 10 4.205 -6.329 2.055 77 HE1 PHE 10 HE2 PHE 10 0.682 -8.486 -0.689 78 HE2 PHE 10 HE1 PHE 10 4.675 -8.470 0.896 79 HZ PHE 10 HZ PHE 10 2.914 -9.549 -0.477 80 H LEU 11 HN LEU 11 0.643 -3.087 4.652 81 HA LEU 11 HA LEU 11 2.728 -3.848 6.535 82 HB2 LEU 11 HB2 LEU 11 1.634 -1.537 5.739 83 HB3 LEU 11 HB1 LEU 11 0.619 -1.821 7.154 84 HG LEU 11 HG LEU 11 3.210 -2.415 8.024 85 HD11 LEU 11 HD11 LEU 11 3.759 0.265 7.218 86 HD12 LEU 11 HD12 LEU 11 3.348 -0.654 5.769 87 HD13 LEU 11 HD13 LEU 11 4.662 -1.196 6.813 88 HD21 LEU 11 HD21 LEU 11 2.904 -0.425 9.413 89 HD22 LEU 11 HD22 LEU 11 1.363 -1.270 9.258 90 HD23 LEU 11 HD23 LEU 11 1.670 0.186 8.310 91 HN1 NH2 12 HN1 NH2 12 2.438 -4.907 8.553 92 HN2 NH2 12 HN2 NH2 12 0.935 -5.416 9.156 Start of MODEL 79 1 H1 ACE 1 HA2 ACE 1 1.234 7.087 -4.247 2 H2 ACE 1 HA3 ACE 1 0.103 7.557 -2.977 3 H3 ACE 1 HA1 ACE 1 -0.339 7.759 -4.672 4 H LEU 2 HN LEU 2 -0.151 5.551 -5.942 5 HA LEU 2 HA LEU 2 -2.025 3.710 -4.753 6 HB2 LEU 2 HB2 LEU 2 -0.416 4.019 -7.230 7 HB3 LEU 2 HB1 LEU 2 -0.911 2.370 -6.844 8 HG LEU 2 HG LEU 2 -3.132 4.119 -6.374 9 HD11 LEU 2 HD11 LEU 2 -2.412 5.741 -7.898 10 HD12 LEU 2 HD12 LEU 2 -3.361 4.669 -8.928 11 HD13 LEU 2 HD13 LEU 2 -1.601 4.557 -8.925 12 HD21 LEU 2 HD21 LEU 2 -3.418 1.785 -6.874 13 HD22 LEU 2 HD22 LEU 2 -2.504 1.933 -8.374 14 HD23 LEU 2 HD23 LEU 2 -4.096 2.676 -8.235 15 H VAL 3 HN VAL 3 1.493 3.727 -5.186 16 HA VAL 3 HA VAL 3 1.931 1.054 -4.153 17 HB VAL 3 HB VAL 3 4.291 1.926 -3.983 18 HG11 VAL 3 HG11 VAL 3 4.558 2.286 -6.388 19 HG12 VAL 3 HG12 VAL 3 2.845 2.678 -6.542 20 HG13 VAL 3 HG13 VAL 3 3.340 1.040 -6.112 21 HG21 VAL 3 HG21 VAL 3 3.192 4.496 -5.127 22 HG22 VAL 3 HG22 VAL 3 4.797 4.189 -4.467 23 HG23 VAL 3 HG23 VAL 3 3.404 4.288 -3.390 24 H GLY 4 HN GLY 4 1.331 4.174 -2.732 25 HA2 GLY 4 HA2 GLY 4 2.420 3.531 -0.104 26 HA3 GLY 4 HA1 GLY 4 1.377 4.907 -0.486 27 H ARG 5 HN ARG 5 -0.856 3.741 -1.526 28 HA ARG 5 HA ARG 5 -2.263 2.774 0.786 29 HB2 ARG 5 HB2 ARG 5 -2.873 3.773 -1.700 30 HB3 ARG 5 HB1 ARG 5 -3.293 2.071 -1.899 31 HG2 ARG 5 HG2 ARG 5 -4.617 2.235 0.245 32 HG3 ARG 5 HG1 ARG 5 -4.334 3.976 0.214 33 HD2 ARG 5 HD2 ARG 5 -6.523 3.420 -0.819 34 HD3 ARG 5 HD1 ARG 5 -5.415 4.090 -2.034 35 HE ARG 5 HE ARG 5 -5.033 1.832 -2.870 36 HH11 ARG 5 HH11 ARG 5 -8.094 2.338 -1.876 37 HH12 ARG 5 HH12 ARG 5 -8.476 0.697 -1.479 38 HH21 ARG 5 HH21 ARG 5 -5.194 -0.398 -1.692 39 HH22 ARG 5 HH22 ARG 5 -6.834 -0.853 -1.374 40 H GLN 6 HN GLN 6 -0.894 1.135 -2.073 41 HA GLN 6 HA GLN 6 -1.738 -1.519 -1.470 42 HB2 GLN 6 HB2 GLN 6 0.747 -0.407 -2.823 43 HB3 GLN 6 HB1 GLN 6 0.239 -2.094 -2.919 44 HG2 GLN 6 HG2 GLN 6 -1.908 -0.192 -3.562 45 HG3 GLN 6 HG1 GLN 6 -0.539 -0.108 -4.672 46 HE21 GLN 6 HE21 GLN 6 -0.038 -2.028 -5.953 47 HE22 GLN 6 HE22 GLN 6 -1.137 -3.315 -6.082 48 H LEU 7 HN LEU 7 1.287 0.209 -0.627 49 HA LEU 7 HA LEU 7 2.451 -1.879 0.939 50 HB2 LEU 7 HB2 LEU 7 3.251 0.505 0.013 51 HB3 LEU 7 HB1 LEU 7 2.813 1.008 1.646 52 HG LEU 7 HG LEU 7 5.139 0.385 1.694 53 HD11 LEU 7 HD11 LEU 7 5.111 -1.376 3.353 54 HD12 LEU 7 HD12 LEU 7 3.564 -1.976 2.758 55 HD13 LEU 7 HD13 LEU 7 3.651 -0.411 3.568 56 HD21 LEU 7 HD21 LEU 7 5.083 -0.970 -0.401 57 HD22 LEU 7 HD22 LEU 7 4.276 -2.263 0.486 58 HD23 LEU 7 HD23 LEU 7 5.923 -1.798 0.911 59 H GLU 8 HN GLU 8 0.082 0.639 1.677 60 HA GLU 8 HA GLU 8 0.064 0.342 4.539 61 HB2 GLU 8 HB2 GLU 8 -0.935 2.264 3.486 62 HB3 GLU 8 HB1 GLU 8 -1.944 1.250 2.455 63 HG2 GLU 8 HG2 GLU 8 -2.590 0.424 5.040 64 HG3 GLU 8 HG1 GLU 8 -2.431 2.176 5.178 65 H GLU 9 HN GLU 9 -1.438 -1.373 1.869 66 HA GLU 9 HA GLU 9 -3.167 -3.010 3.598 67 HB2 GLU 9 HB2 GLU 9 -3.500 -2.217 1.137 68 HB3 GLU 9 HB1 GLU 9 -2.404 -3.534 0.719 69 HG2 GLU 9 HG2 GLU 9 -4.188 -4.728 2.479 70 HG3 GLU 9 HG1 GLU 9 -5.212 -3.641 1.541 71 H PHE 10 HN PHE 10 0.064 -3.041 2.383 72 HA PHE 10 HA PHE 10 0.460 -5.949 2.760 73 HB2 PHE 10 HB2 PHE 10 1.560 -4.849 0.913 74 HB3 PHE 10 HB1 PHE 10 2.199 -3.594 1.972 75 HD1 PHE 10 HD1 PHE 10 3.785 -4.337 3.878 76 HD2 PHE 10 HD2 PHE 10 2.802 -6.800 0.500 77 HE1 PHE 10 HE1 PHE 10 5.805 -5.715 4.295 78 HE2 PHE 10 HE2 PHE 10 4.821 -8.179 0.917 79 HZ PHE 10 HZ PHE 10 6.323 -7.636 2.813 80 H LEU 11 HN LEU 11 0.698 -3.036 4.602 81 HA LEU 11 HA LEU 11 2.764 -3.959 6.457 82 HB2 LEU 11 HB2 LEU 11 1.293 -1.584 5.800 83 HB3 LEU 11 HB1 LEU 11 1.125 -1.881 7.531 84 HG LEU 11 HG LEU 11 3.148 -0.499 6.883 85 HD11 LEU 11 HD11 LEU 11 4.715 -2.305 8.156 86 HD12 LEU 11 HD12 LEU 11 3.127 -2.987 8.504 87 HD13 LEU 11 HD13 LEU 11 3.501 -1.333 8.986 88 HD21 LEU 11 HD21 LEU 11 4.533 -3.007 6.079 89 HD22 LEU 11 HD22 LEU 11 4.808 -1.349 5.542 90 HD23 LEU 11 HD23 LEU 11 3.464 -2.280 4.880 91 HN1 NH2 12 HN1 NH2 12 -0.662 -3.071 7.176 92 HN2 NH2 12 HN2 NH2 12 -0.920 -4.330 8.285 Start of MODEL 80 1 H1 ACE 1 HA2 ACE 1 0.412 7.158 -3.396 2 H2 ACE 1 HA3 ACE 1 -1.129 7.510 -4.181 3 H3 ACE 1 HA1 ACE 1 0.286 7.111 -5.155 4 H LEU 2 HN LEU 2 -0.156 5.151 -6.077 5 HA LEU 2 HA LEU 2 -1.813 3.131 -4.848 6 HB2 LEU 2 HB2 LEU 2 -0.825 1.761 -6.768 7 HB3 LEU 2 HB1 LEU 2 -1.622 3.260 -7.241 8 HG LEU 2 HG LEU 2 1.155 3.765 -6.609 9 HD11 LEU 2 HD11 LEU 2 1.290 2.299 -9.081 10 HD12 LEU 2 HD12 LEU 2 0.699 1.233 -7.806 11 HD13 LEU 2 HD13 LEU 2 2.241 2.070 -7.614 12 HD21 LEU 2 HD21 LEU 2 -0.822 4.722 -8.293 13 HD22 LEU 2 HD22 LEU 2 0.290 3.931 -9.410 14 HD23 LEU 2 HD23 LEU 2 0.875 5.204 -8.340 15 H VAL 3 HN VAL 3 1.620 3.838 -4.814 16 HA VAL 3 HA VAL 3 2.424 1.246 -3.729 17 HB VAL 3 HB VAL 3 3.764 3.973 -3.829 18 HG11 VAL 3 HG11 VAL 3 5.624 1.826 -3.878 19 HG12 VAL 3 HG12 VAL 3 4.520 1.519 -2.538 20 HG13 VAL 3 HG13 VAL 3 5.411 3.038 -2.616 21 HG21 VAL 3 HG21 VAL 3 4.293 1.595 -5.616 22 HG22 VAL 3 HG22 VAL 3 4.726 3.285 -5.881 23 HG23 VAL 3 HG23 VAL 3 3.042 2.775 -6.011 24 H GLY 4 HN GLY 4 1.256 4.291 -2.483 25 HA2 GLY 4 HA2 GLY 4 2.136 3.806 0.265 26 HA3 GLY 4 HA1 GLY 4 1.048 5.091 -0.264 27 H ARG 5 HN ARG 5 -0.980 3.707 -1.488 28 HA ARG 5 HA ARG 5 -2.499 2.700 0.753 29 HB2 ARG 5 HB2 ARG 5 -4.183 2.291 -0.988 30 HB3 ARG 5 HB1 ARG 5 -3.397 3.843 -1.282 31 HG2 ARG 5 HG2 ARG 5 -1.840 2.689 -2.873 32 HG3 ARG 5 HG1 ARG 5 -2.786 1.215 -2.663 33 HD2 ARG 5 HD2 ARG 5 -3.839 3.867 -3.719 34 HD3 ARG 5 HD1 ARG 5 -3.575 2.389 -4.668 35 HE ARG 5 HE ARG 5 -5.202 1.344 -2.884 36 HH11 ARG 5 HH21 ARG 5 -6.475 2.650 -5.285 37 HH12 ARG 5 HH22 ARG 5 -7.642 3.692 -4.541 38 HH21 ARG 5 HH11 ARG 5 -6.188 3.516 -1.398 39 HH22 ARG 5 HH12 ARG 5 -7.479 4.182 -2.341 40 H GLN 6 HN GLN 6 -0.840 1.144 -1.992 41 HA GLN 6 HA GLN 6 -1.651 -1.550 -1.379 42 HB2 GLN 6 HB2 GLN 6 -0.650 -0.520 -3.519 43 HB3 GLN 6 HB1 GLN 6 0.916 -0.669 -2.719 44 HG2 GLN 6 HG2 GLN 6 0.362 -3.121 -2.340 45 HG3 GLN 6 HG1 GLN 6 -1.014 -2.893 -3.420 46 HE21 GLN 6 HE21 GLN 6 1.602 -4.470 -3.775 47 HE22 GLN 6 HE22 GLN 6 2.230 -3.904 -5.247 48 H LEU 7 HN LEU 7 1.394 0.231 -0.695 49 HA LEU 7 HA LEU 7 2.663 -1.828 0.812 50 HB2 LEU 7 HB2 LEU 7 3.694 0.255 -0.107 51 HB3 LEU 7 HB1 LEU 7 2.827 1.190 1.111 52 HG LEU 7 HG LEU 7 4.175 -0.977 2.418 53 HD11 LEU 7 HD11 LEU 7 5.763 -1.101 0.634 54 HD12 LEU 7 HD12 LEU 7 6.532 -0.137 1.895 55 HD13 LEU 7 HD13 LEU 7 5.833 0.654 0.483 56 HD21 LEU 7 HD21 LEU 7 3.868 0.843 3.786 57 HD22 LEU 7 HD22 LEU 7 4.067 1.996 2.466 58 HD23 LEU 7 HD23 LEU 7 5.484 1.254 3.209 59 H GLU 8 HN GLU 8 0.614 0.901 1.889 60 HA GLU 8 HA GLU 8 0.679 0.236 4.686 61 HB2 GLU 8 HB2 GLU 8 -1.069 1.853 2.837 62 HB3 GLU 8 HB1 GLU 8 -1.519 1.660 4.531 63 HG2 GLU 8 HG2 GLU 8 1.014 2.342 4.935 64 HG3 GLU 8 HG1 GLU 8 0.832 3.085 3.345 65 H GLU 9 HN GLU 9 -1.096 -0.982 1.954 66 HA GLU 9 HA GLU 9 -3.155 -2.311 3.597 67 HB2 GLU 9 HB2 GLU 9 -2.472 -1.920 0.714 68 HB3 GLU 9 HB1 GLU 9 -3.468 -3.316 1.125 69 HG2 GLU 9 HG2 GLU 9 -4.771 -1.499 2.579 70 HG3 GLU 9 HG1 GLU 9 -4.091 -0.405 1.375 71 H PHE 10 HN PHE 10 0.001 -2.976 2.368 72 HA PHE 10 HA PHE 10 -0.336 -5.920 2.674 73 HB2 PHE 10 HB2 PHE 10 1.381 -4.035 1.217 74 HB3 PHE 10 HB1 PHE 10 2.290 -5.347 1.967 75 HD1 PHE 10 HD2 PHE 10 -1.115 -5.128 0.394 76 HD2 PHE 10 HD1 PHE 10 2.736 -7.031 0.422 77 HE1 PHE 10 HE2 PHE 10 -1.866 -6.674 -1.394 78 HE2 PHE 10 HE1 PHE 10 1.985 -8.578 -1.365 79 HZ PHE 10 HZ PHE 10 -0.316 -8.398 -2.273 80 H LEU 11 HN LEU 11 0.710 -3.162 4.408 81 HA LEU 11 HA LEU 11 2.147 -4.915 6.379 82 HB2 LEU 11 HB2 LEU 11 2.918 -2.507 4.923 83 HB3 LEU 11 HB1 LEU 11 3.075 -2.289 6.666 84 HG LEU 11 HG LEU 11 4.044 -4.902 5.788 85 HD11 LEU 11 HD11 LEU 11 4.936 -2.440 4.378 86 HD12 LEU 11 HD12 LEU 11 4.962 -4.118 3.838 87 HD13 LEU 11 HD13 LEU 11 6.210 -3.527 4.935 88 HD21 LEU 11 HD21 LEU 11 5.542 -2.633 7.118 89 HD22 LEU 11 HD22 LEU 11 5.838 -4.366 7.271 90 HD23 LEU 11 HD23 LEU 11 4.400 -3.650 7.997 91 HN1 NH2 12 HN1 NH2 12 -0.698 -4.361 6.534 92 HN2 NH2 12 HN2 NH2 12 -0.966 -3.346 7.868 Start of MODEL 81 1 H1 ACE 1 HA2 ACE 1 -0.357 7.795 -4.574 2 H2 ACE 1 HA3 ACE 1 0.834 7.194 -3.421 3 H3 ACE 1 HA1 ACE 1 -0.769 7.673 -2.864 4 H LEU 2 HN LEU 2 -0.119 5.793 -5.792 5 HA LEU 2 HA LEU 2 -2.034 3.755 -5.023 6 HB2 LEU 2 HB2 LEU 2 -0.578 4.650 -7.317 7 HB3 LEU 2 HB1 LEU 2 -0.266 2.925 -7.125 8 HG LEU 2 HG LEU 2 -2.248 3.157 -8.483 9 HD11 LEU 2 HD11 LEU 2 -3.401 1.556 -7.367 10 HD12 LEU 2 HD12 LEU 2 -3.678 2.605 -5.977 11 HD13 LEU 2 HD13 LEU 2 -2.158 1.724 -6.127 12 HD21 LEU 2 HD21 LEU 2 -3.038 5.336 -8.086 13 HD22 LEU 2 HD22 LEU 2 -3.033 5.120 -6.336 14 HD23 LEU 2 HD23 LEU 2 -4.269 4.333 -7.319 15 H VAL 3 HN VAL 3 1.517 3.885 -5.279 16 HA VAL 3 HA VAL 3 1.949 1.173 -4.357 17 HB VAL 3 HB VAL 3 3.846 3.518 -4.098 18 HG11 VAL 3 HG11 VAL 3 4.047 0.540 -4.395 19 HG12 VAL 3 HG12 VAL 3 4.929 1.615 -3.311 20 HG13 VAL 3 HG13 VAL 3 5.349 1.550 -5.022 21 HG21 VAL 3 HG21 VAL 3 2.762 2.179 -6.558 22 HG22 VAL 3 HG22 VAL 3 4.447 2.699 -6.543 23 HG23 VAL 3 HG23 VAL 3 3.158 3.878 -6.298 24 H GLY 4 HN GLY 4 1.321 4.232 -2.822 25 HA2 GLY 4 HA2 GLY 4 2.328 3.502 -0.193 26 HA3 GLY 4 HA1 GLY 4 1.255 4.861 -0.550 27 H ARG 5 HN ARG 5 -0.870 3.583 -1.761 28 HA ARG 5 HA ARG 5 -2.404 2.607 0.440 29 HB2 ARG 5 HB2 ARG 5 -2.708 3.280 -2.295 30 HB3 ARG 5 HB1 ARG 5 -3.302 1.627 -2.136 31 HG2 ARG 5 HG2 ARG 5 -5.189 2.983 -1.666 32 HG3 ARG 5 HG1 ARG 5 -4.602 2.478 -0.082 33 HD2 ARG 5 HD2 ARG 5 -5.139 4.959 -0.266 34 HD3 ARG 5 HD1 ARG 5 -3.476 4.611 0.245 35 HE ARG 5 HE ARG 5 -2.699 5.254 -1.932 36 HH11 ARG 5 HH11 ARG 5 -5.712 6.485 -1.252 37 HH12 ARG 5 HH12 ARG 5 -6.175 6.779 -2.897 38 HH21 ARG 5 HH21 ARG 5 -3.465 5.079 -4.239 39 HH22 ARG 5 HH22 ARG 5 -4.901 5.984 -4.588 40 H GLN 6 HN GLN 6 -0.646 0.930 -2.165 41 HA GLN 6 HA GLN 6 -1.412 -1.744 -1.520 42 HB2 GLN 6 HB2 GLN 6 0.949 -0.418 -2.857 43 HB3 GLN 6 HB1 GLN 6 0.866 -2.173 -2.695 44 HG2 GLN 6 HG2 GLN 6 -1.648 -1.572 -3.633 45 HG3 GLN 6 HG1 GLN 6 -0.648 -0.384 -4.472 46 HE21 GLN 6 HE21 GLN 6 -0.109 -3.832 -3.525 47 HE22 GLN 6 HE22 GLN 6 0.368 -4.331 -5.076 48 H LEU 7 HN LEU 7 1.686 -0.094 -0.743 49 HA LEU 7 HA LEU 7 2.716 -2.045 1.016 50 HB2 LEU 7 HB2 LEU 7 2.952 0.982 1.000 51 HB3 LEU 7 HB1 LEU 7 4.021 -0.090 1.907 52 HG LEU 7 HG LEU 7 3.590 -0.331 -1.080 53 HD11 LEU 7 HD11 LEU 7 5.781 0.805 -1.304 54 HD12 LEU 7 HD12 LEU 7 5.800 1.091 0.436 55 HD13 LEU 7 HD13 LEU 7 4.577 1.864 -0.571 56 HD21 LEU 7 HD21 LEU 7 5.914 -1.471 -0.735 57 HD22 LEU 7 HD22 LEU 7 4.465 -2.362 -0.270 58 HD23 LEU 7 HD23 LEU 7 5.439 -1.557 0.961 59 H GLU 8 HN GLU 8 0.651 0.777 1.782 60 HA GLU 8 HA GLU 8 0.526 0.362 4.604 61 HB2 GLU 8 HB2 GLU 8 -0.169 2.424 3.467 62 HB3 GLU 8 HB1 GLU 8 -1.447 1.550 2.622 63 HG2 GLU 8 HG2 GLU 8 -2.530 1.029 4.770 64 HG3 GLU 8 HG1 GLU 8 -1.241 1.871 5.630 65 H GLU 9 HN GLU 9 -1.087 -1.129 1.894 66 HA GLU 9 HA GLU 9 -3.113 -2.488 3.543 67 HB2 GLU 9 HB2 GLU 9 -2.456 -2.027 0.737 68 HB3 GLU 9 HB1 GLU 9 -2.911 -3.707 1.026 69 HG2 GLU 9 HG2 GLU 9 -4.535 -1.358 2.031 70 HG3 GLU 9 HG1 GLU 9 -4.846 -2.159 0.491 71 H PHE 10 HN PHE 10 0.134 -3.031 2.458 72 HA PHE 10 HA PHE 10 0.068 -5.950 2.843 73 HB2 PHE 10 HB2 PHE 10 1.494 -4.345 1.264 74 HB3 PHE 10 HB1 PHE 10 2.563 -4.297 2.665 75 HD1 PHE 10 HD1 PHE 10 3.698 -6.317 3.465 76 HD2 PHE 10 HD2 PHE 10 1.125 -6.417 0.026 77 HE1 PHE 10 HE1 PHE 10 4.609 -8.540 2.848 78 HE2 PHE 10 HE2 PHE 10 2.037 -8.641 -0.590 79 HZ PHE 10 HZ PHE 10 3.778 -9.702 0.820 80 H LEU 11 HN LEU 11 0.701 -3.089 4.713 81 HA LEU 11 HA LEU 11 1.888 -4.753 6.912 82 HB2 LEU 11 HB2 LEU 11 1.960 -1.753 6.449 83 HB3 LEU 11 HB1 LEU 11 2.897 -2.654 7.642 84 HG LEU 11 HG LEU 11 3.147 -3.548 4.816 85 HD11 LEU 11 HD11 LEU 11 5.068 -1.679 4.786 86 HD12 LEU 11 HD12 LEU 11 3.897 -0.833 5.799 87 HD13 LEU 11 HD13 LEU 11 3.445 -1.354 4.175 88 HD21 LEU 11 HD21 LEU 11 4.421 -4.027 7.247 89 HD22 LEU 11 HD22 LEU 11 5.547 -2.979 6.385 90 HD23 LEU 11 HD23 LEU 11 5.023 -4.496 5.656 91 HN1 NH2 12 HN1 NH2 12 0.743 -4.814 8.903 92 HN2 NH2 12 HN2 NH2 12 -0.680 -3.944 9.212 Start of MODEL 82 1 H1 ACE 1 HA2 ACE 1 0.301 7.258 -3.347 2 H2 ACE 1 HA3 ACE 1 -1.147 7.652 -4.274 3 H3 ACE 1 HA1 ACE 1 0.345 7.221 -5.110 4 H LEU 2 HN LEU 2 -0.170 5.310 -6.123 5 HA LEU 2 HA LEU 2 -1.917 3.303 -4.993 6 HB2 LEU 2 HB2 LEU 2 -0.151 3.709 -7.349 7 HB3 LEU 2 HB1 LEU 2 -0.486 2.030 -6.923 8 HG LEU 2 HG LEU 2 -2.951 2.682 -6.838 9 HD11 LEU 2 HD11 LEU 2 -1.709 5.194 -7.938 10 HD12 LEU 2 HD12 LEU 2 -2.963 5.028 -6.710 11 HD13 LEU 2 HD13 LEU 2 -3.345 4.738 -8.407 12 HD21 LEU 2 HD21 LEU 2 -2.369 3.216 -9.615 13 HD22 LEU 2 HD22 LEU 2 -2.990 1.736 -8.884 14 HD23 LEU 2 HD23 LEU 2 -1.250 2.002 -8.996 15 H VAL 3 HN VAL 3 1.600 3.727 -5.174 16 HA VAL 3 HA VAL 3 2.283 1.174 -3.999 17 HB VAL 3 HB VAL 3 4.490 2.145 -3.913 18 HG11 VAL 3 HG11 VAL 3 3.806 3.781 -6.187 19 HG12 VAL 3 HG12 VAL 3 2.836 2.308 -6.206 20 HG13 VAL 3 HG13 VAL 3 4.596 2.204 -6.160 21 HG21 VAL 3 HG21 VAL 3 3.768 4.221 -2.711 22 HG22 VAL 3 HG22 VAL 3 3.151 4.848 -4.240 23 HG23 VAL 3 HG23 VAL 3 4.878 4.548 -4.043 24 H GLY 4 HN GLY 4 1.293 4.279 -2.740 25 HA2 GLY 4 HA2 GLY 4 2.224 3.801 -0.019 26 HA3 GLY 4 HA1 GLY 4 1.126 5.088 -0.527 27 H ARG 5 HN ARG 5 -0.944 3.693 -1.669 28 HA ARG 5 HA ARG 5 -2.456 2.799 0.598 29 HB2 ARG 5 HB2 ARG 5 -3.591 3.663 -1.311 30 HB3 ARG 5 HB1 ARG 5 -2.733 2.579 -2.406 31 HG2 ARG 5 HG2 ARG 5 -4.188 0.882 -2.046 32 HG3 ARG 5 HG1 ARG 5 -4.215 1.164 -0.305 33 HD2 ARG 5 HD2 ARG 5 -6.442 1.575 -1.414 34 HD3 ARG 5 HD1 ARG 5 -5.802 3.014 -0.596 35 HE ARG 5 HE ARG 5 -4.744 3.135 -3.175 36 HH11 ARG 5 HH21 ARG 5 -7.926 2.496 -2.051 37 HH12 ARG 5 HH22 ARG 5 -8.687 3.568 -3.177 38 HH21 ARG 5 HH11 ARG 5 -5.701 4.724 -4.507 39 HH22 ARG 5 HH12 ARG 5 -7.428 4.831 -4.566 40 H GLN 6 HN GLN 6 -0.781 1.015 -2.000 41 HA GLN 6 HA GLN 6 -1.542 -1.619 -1.166 42 HB2 GLN 6 HB2 GLN 6 0.642 -0.356 -2.805 43 HB3 GLN 6 HB1 GLN 6 0.702 -2.086 -2.468 44 HG2 GLN 6 HG2 GLN 6 -1.935 -1.704 -3.212 45 HG3 GLN 6 HG1 GLN 6 -1.064 -0.603 -4.280 46 HE21 GLN 6 HE21 GLN 6 -2.290 -3.573 -4.445 47 HE22 GLN 6 HE22 GLN 6 -1.094 -4.382 -5.338 48 H LEU 7 HN LEU 7 1.451 0.267 -0.531 49 HA LEU 7 HA LEU 7 2.816 -1.590 1.082 50 HB2 LEU 7 HB2 LEU 7 3.409 0.782 0.185 51 HB3 LEU 7 HB1 LEU 7 2.681 1.364 1.682 52 HG LEU 7 HG LEU 7 4.291 -0.614 2.642 53 HD11 LEU 7 HD11 LEU 7 5.454 -1.215 0.698 54 HD12 LEU 7 HD12 LEU 7 6.526 -0.009 1.411 55 HD13 LEU 7 HD13 LEU 7 5.462 0.436 0.077 56 HD21 LEU 7 HD21 LEU 7 5.249 2.205 2.071 57 HD22 LEU 7 HD22 LEU 7 5.709 1.173 3.425 58 HD23 LEU 7 HD23 LEU 7 4.072 1.822 3.326 59 H GLU 8 HN GLU 8 0.672 1.035 2.246 60 HA GLU 8 HA GLU 8 0.594 0.182 4.973 61 HB2 GLU 8 HB2 GLU 8 -0.257 2.316 3.508 62 HB3 GLU 8 HB1 GLU 8 -1.790 1.483 3.765 63 HG2 GLU 8 HG2 GLU 8 -1.495 3.002 5.610 64 HG3 GLU 8 HG1 GLU 8 -1.207 1.374 6.228 65 H GLU 9 HN GLU 9 -1.032 -0.903 2.096 66 HA GLU 9 HA GLU 9 -3.109 -2.393 3.579 67 HB2 GLU 9 HB2 GLU 9 -3.600 -1.321 1.427 68 HB3 GLU 9 HB1 GLU 9 -2.306 -2.237 0.654 69 HG2 GLU 9 HG2 GLU 9 -4.609 -3.204 0.293 70 HG3 GLU 9 HG1 GLU 9 -3.463 -4.324 1.030 71 H PHE 10 HN PHE 10 0.106 -2.897 2.465 72 HA PHE 10 HA PHE 10 -0.176 -5.853 2.417 73 HB2 PHE 10 HB2 PHE 10 1.165 -4.334 0.783 74 HB3 PHE 10 HB1 PHE 10 2.348 -4.230 2.088 75 HD1 PHE 10 HD2 PHE 10 0.445 -6.670 -0.003 76 HD2 PHE 10 HD1 PHE 10 3.889 -5.976 2.469 77 HE1 PHE 10 HE2 PHE 10 1.346 -8.893 -0.634 78 HE2 PHE 10 HE1 PHE 10 4.790 -8.198 1.838 79 HZ PHE 10 HZ PHE 10 3.519 -9.657 0.286 80 H LEU 11 HN LEU 11 0.728 -3.289 4.552 81 HA LEU 11 HA LEU 11 2.383 -5.049 6.277 82 HB2 LEU 11 HB2 LEU 11 3.102 -2.762 5.931 83 HB3 LEU 11 HB1 LEU 11 1.514 -2.145 6.390 84 HG LEU 11 HG LEU 11 2.576 -3.881 8.456 85 HD11 LEU 11 HD11 LEU 11 4.245 -1.765 8.966 86 HD12 LEU 11 HD12 LEU 11 4.412 -1.929 7.218 87 HD13 LEU 11 HD13 LEU 11 4.768 -3.300 8.270 88 HD21 LEU 11 HD21 LEU 11 1.426 -1.146 8.133 89 HD22 LEU 11 HD22 LEU 11 2.359 -1.456 9.598 90 HD23 LEU 11 HD23 LEU 11 0.947 -2.446 9.226 91 HN1 NH2 12 HN1 NH2 12 -0.637 -3.090 6.671 92 HN2 NH2 12 HN2 NH2 12 -1.279 -4.051 7.915 Start of MODEL 83 1 H1 ACE 1 HA2 ACE 1 -1.284 7.635 -3.713 2 H2 ACE 1 HA3 ACE 1 0.033 7.336 -4.848 3 H3 ACE 1 HA1 ACE 1 0.296 7.121 -3.118 4 H LEU 2 HN LEU 2 -0.113 5.402 -5.872 5 HA LEU 2 HA LEU 2 -1.978 3.350 -4.976 6 HB2 LEU 2 HB2 LEU 2 -0.209 3.967 -7.271 7 HB3 LEU 2 HB1 LEU 2 -0.474 2.248 -6.982 8 HG LEU 2 HG LEU 2 -2.902 3.924 -6.813 9 HD11 LEU 2 HD11 LEU 2 -2.275 3.302 -9.602 10 HD12 LEU 2 HD12 LEU 2 -1.161 4.482 -8.912 11 HD13 LEU 2 HD13 LEU 2 -2.896 4.798 -8.902 12 HD21 LEU 2 HD21 LEU 2 -3.898 1.966 -7.454 13 HD22 LEU 2 HD22 LEU 2 -2.360 1.263 -6.951 14 HD23 LEU 2 HD23 LEU 2 -2.656 1.611 -8.655 15 H VAL 3 HN VAL 3 1.573 3.536 -5.334 16 HA VAL 3 HA VAL 3 2.069 0.952 -4.129 17 HB VAL 3 HB VAL 3 3.532 2.448 -5.660 18 HG11 VAL 3 HG11 VAL 3 3.367 4.485 -4.275 19 HG12 VAL 3 HG12 VAL 3 5.048 3.978 -4.449 20 HG13 VAL 3 HG13 VAL 3 4.178 3.651 -2.950 21 HG21 VAL 3 HG21 VAL 3 4.985 1.438 -3.215 22 HG22 VAL 3 HG22 VAL 3 5.490 1.361 -4.902 23 HG23 VAL 3 HG23 VAL 3 4.189 0.321 -4.323 24 H GLY 4 HN GLY 4 1.427 4.148 -2.913 25 HA2 GLY 4 HA2 GLY 4 2.522 3.693 -0.248 26 HA3 GLY 4 HA1 GLY 4 1.469 5.031 -0.719 27 H ARG 5 HN ARG 5 -0.746 3.719 -1.695 28 HA ARG 5 HA ARG 5 -2.117 2.927 0.714 29 HB2 ARG 5 HB2 ARG 5 -2.635 3.010 -2.240 30 HB3 ARG 5 HB1 ARG 5 -3.756 2.100 -1.225 31 HG2 ARG 5 HG2 ARG 5 -4.378 4.000 0.013 32 HG3 ARG 5 HG1 ARG 5 -2.940 4.898 -0.469 33 HD2 ARG 5 HD2 ARG 5 -3.899 5.622 -2.410 34 HD3 ARG 5 HD1 ARG 5 -4.676 4.054 -2.716 35 HE ARG 5 HE ARG 5 -6.061 4.936 -0.538 36 HH11 ARG 5 HH11 ARG 5 -7.183 5.037 -3.360 37 HH12 ARG 5 HH12 ARG 5 -7.646 6.702 -3.482 38 HH21 ARG 5 HH21 ARG 5 -5.765 7.697 -0.744 39 HH22 ARG 5 HH22 ARG 5 -6.843 8.209 -2.000 40 H GLN 6 HN GLN 6 -0.574 1.157 -1.942 41 HA GLN 6 HA GLN 6 -1.456 -1.486 -1.246 42 HB2 GLN 6 HB2 GLN 6 0.650 -0.156 -2.867 43 HB3 GLN 6 HB1 GLN 6 1.007 -1.813 -2.381 44 HG2 GLN 6 HG2 GLN 6 -1.472 -0.873 -3.853 45 HG3 GLN 6 HG1 GLN 6 -0.152 -1.826 -4.532 46 HE21 GLN 6 HE21 GLN 6 0.024 -3.326 -1.833 47 HE22 GLN 6 HE22 GLN 6 -1.250 -4.445 -1.912 48 H LEU 7 HN LEU 7 1.505 0.340 -0.438 49 HA LEU 7 HA LEU 7 2.798 -1.559 1.187 50 HB2 LEU 7 HB2 LEU 7 4.146 0.257 0.909 51 HB3 LEU 7 HB1 LEU 7 2.777 1.327 0.659 52 HG LEU 7 HG LEU 7 2.608 0.910 3.366 53 HD11 LEU 7 HD11 LEU 7 4.656 -0.408 3.462 54 HD12 LEU 7 HD12 LEU 7 4.938 1.159 4.220 55 HD13 LEU 7 HD13 LEU 7 5.536 0.848 2.591 56 HD21 LEU 7 HD21 LEU 7 3.121 2.997 1.611 57 HD22 LEU 7 HD22 LEU 7 4.513 3.021 2.695 58 HD23 LEU 7 HD23 LEU 7 2.881 3.150 3.352 59 H GLU 8 HN GLU 8 0.439 0.952 2.165 60 HA GLU 8 HA GLU 8 0.291 0.132 4.917 61 HB2 GLU 8 HB2 GLU 8 -0.417 2.332 4.120 62 HB3 GLU 8 HB1 GLU 8 -1.627 1.597 3.068 63 HG2 GLU 8 HG2 GLU 8 -3.105 1.663 4.761 64 HG3 GLU 8 HG1 GLU 8 -2.069 0.573 5.682 65 H GLU 9 HN GLU 9 -1.124 -1.052 1.972 66 HA GLU 9 HA GLU 9 -3.236 -2.588 3.337 67 HB2 GLU 9 HB2 GLU 9 -3.467 -1.556 1.074 68 HB3 GLU 9 HB1 GLU 9 -2.206 -2.639 0.481 69 HG2 GLU 9 HG2 GLU 9 -4.471 -3.910 1.931 70 HG3 GLU 9 HG1 GLU 9 -4.828 -3.254 0.333 71 H PHE 10 HN PHE 10 0.073 -3.013 2.397 72 HA PHE 10 HA PHE 10 -0.117 -5.978 2.616 73 HB2 PHE 10 HB2 PHE 10 1.377 -4.127 1.089 74 HB3 PHE 10 HB1 PHE 10 2.530 -4.884 2.189 75 HD1 PHE 10 HD2 PHE 10 -0.396 -5.853 0.049 76 HD2 PHE 10 HD1 PHE 10 3.513 -6.884 1.499 77 HE1 PHE 10 HE2 PHE 10 -0.421 -7.903 -1.345 78 HE2 PHE 10 HE1 PHE 10 3.489 -8.937 0.104 79 HZ PHE 10 HZ PHE 10 1.521 -9.444 -1.317 80 H LEU 11 HN LEU 11 0.590 -3.221 4.502 81 HA LEU 11 HA LEU 11 2.528 -4.535 6.290 82 HB2 LEU 11 HB2 LEU 11 2.336 -2.045 5.634 83 HB3 LEU 11 HB1 LEU 11 0.968 -1.983 6.745 84 HG LEU 11 HG LEU 11 3.191 -3.335 8.001 85 HD11 LEU 11 HD11 LEU 11 4.839 -2.150 6.900 86 HD12 LEU 11 HD12 LEU 11 4.429 -0.963 8.137 87 HD13 LEU 11 HD13 LEU 11 3.762 -0.809 6.512 88 HD21 LEU 11 HD21 LEU 11 1.376 -2.331 9.252 89 HD22 LEU 11 HD22 LEU 11 1.676 -0.757 8.514 90 HD23 LEU 11 HD23 LEU 11 2.849 -1.443 9.639 91 HN1 NH2 12 HN1 NH2 12 0.959 -6.417 6.817 92 HN2 NH2 12 HN2 NH2 12 -0.209 -6.162 8.022 Start of MODEL 84 1 H1 ACE 1 HA2 ACE 1 -0.121 7.511 -3.321 2 H2 ACE 1 HA3 ACE 1 -0.341 7.495 -5.071 3 H3 ACE 1 HA1 ACE 1 1.196 6.987 -4.370 4 H LEU 2 HN LEU 2 -0.054 5.247 -6.096 5 HA LEU 2 HA LEU 2 -1.840 3.392 -4.785 6 HB2 LEU 2 HB2 LEU 2 -1.426 2.056 -6.782 7 HB3 LEU 2 HB1 LEU 2 -1.525 3.750 -7.262 8 HG LEU 2 HG LEU 2 1.188 3.119 -6.533 9 HD11 LEU 2 HD11 LEU 2 0.919 1.644 -8.954 10 HD12 LEU 2 HD12 LEU 2 -0.220 0.963 -7.792 11 HD13 LEU 2 HD13 LEU 2 1.495 1.063 -7.392 12 HD21 LEU 2 HD21 LEU 2 -0.357 4.199 -8.843 13 HD22 LEU 2 HD22 LEU 2 1.278 3.626 -9.168 14 HD23 LEU 2 HD23 LEU 2 1.012 4.902 -7.981 15 H VAL 3 HN VAL 3 1.597 3.870 -4.768 16 HA VAL 3 HA VAL 3 2.271 1.173 -3.836 17 HB VAL 3 HB VAL 3 4.503 2.186 -3.611 18 HG11 VAL 3 HG11 VAL 3 2.982 3.136 -6.056 19 HG12 VAL 3 HG12 VAL 3 3.811 1.592 -5.875 20 HG13 VAL 3 HG13 VAL 3 4.739 3.091 -5.930 21 HG21 VAL 3 HG21 VAL 3 3.162 4.824 -4.267 22 HG22 VAL 3 HG22 VAL 3 4.854 4.561 -3.846 23 HG23 VAL 3 HG23 VAL 3 3.597 4.340 -2.628 24 H GLY 4 HN GLY 4 1.368 4.257 -2.470 25 HA2 GLY 4 HA2 GLY 4 2.240 3.612 0.245 26 HA3 GLY 4 HA1 GLY 4 1.247 4.997 -0.225 27 H ARG 5 HN ARG 5 -0.872 3.821 -1.489 28 HA ARG 5 HA ARG 5 -2.532 2.906 0.665 29 HB2 ARG 5 HB2 ARG 5 -2.734 3.716 -2.026 30 HB3 ARG 5 HB1 ARG 5 -3.381 2.076 -1.996 31 HG2 ARG 5 HG2 ARG 5 -4.815 2.759 -0.040 32 HG3 ARG 5 HG1 ARG 5 -4.271 4.419 -0.296 33 HD2 ARG 5 HD2 ARG 5 -5.546 4.683 -2.190 34 HD3 ARG 5 HD1 ARG 5 -5.301 3.001 -2.704 35 HE ARG 5 HE ARG 5 -6.853 2.429 -0.712 36 HH11 ARG 5 HH11 ARG 5 -8.149 3.546 -3.280 37 HH12 ARG 5 HH12 ARG 5 -9.277 4.672 -2.602 38 HH21 ARG 5 HH21 ARG 5 -7.794 4.676 0.535 39 HH22 ARG 5 HH22 ARG 5 -9.081 5.307 -0.439 40 H GLN 6 HN GLN 6 -1.157 1.142 -2.133 41 HA GLN 6 HA GLN 6 -1.998 -1.465 -1.347 42 HB2 GLN 6 HB2 GLN 6 -0.909 -0.410 -3.525 43 HB3 GLN 6 HB1 GLN 6 0.589 -0.972 -2.779 44 HG2 GLN 6 HG2 GLN 6 -0.902 -3.180 -2.429 45 HG3 GLN 6 HG1 GLN 6 -1.687 -2.548 -3.877 46 HE21 GLN 6 HE21 GLN 6 0.909 -4.450 -2.837 47 HE22 GLN 6 HE22 GLN 6 1.851 -4.382 -4.247 48 H LEU 7 HN LEU 7 1.086 0.271 -0.728 49 HA LEU 7 HA LEU 7 2.338 -1.853 0.732 50 HB2 LEU 7 HB2 LEU 7 3.605 0.023 -0.108 51 HB3 LEU 7 HB1 LEU 7 2.589 1.167 0.770 52 HG LEU 7 HG LEU 7 3.973 -0.956 2.349 53 HD11 LEU 7 HD11 LEU 7 5.324 1.143 0.757 54 HD12 LEU 7 HD12 LEU 7 5.966 -0.363 1.414 55 HD13 LEU 7 HD13 LEU 7 5.807 1.055 2.450 56 HD21 LEU 7 HD21 LEU 7 4.240 1.525 3.564 57 HD22 LEU 7 HD22 LEU 7 2.963 0.354 3.896 58 HD23 LEU 7 HD23 LEU 7 2.689 1.652 2.733 59 H GLU 8 HN GLU 8 0.151 0.758 1.701 60 HA GLU 8 HA GLU 8 0.328 0.417 4.535 61 HB2 GLU 8 HB2 GLU 8 -1.569 1.552 2.519 62 HB3 GLU 8 HB1 GLU 8 -2.189 1.292 4.149 63 HG2 GLU 8 HG2 GLU 8 -0.941 2.975 5.023 64 HG3 GLU 8 HG1 GLU 8 0.473 2.549 4.057 65 H GLU 9 HN GLU 9 -1.473 -1.195 1.985 66 HA GLU 9 HA GLU 9 -3.048 -2.840 3.850 67 HB2 GLU 9 HB2 GLU 9 -2.585 -2.829 0.848 68 HB3 GLU 9 HB1 GLU 9 -3.704 -3.931 1.651 69 HG2 GLU 9 HG2 GLU 9 -4.861 -1.914 2.630 70 HG3 GLU 9 HG1 GLU 9 -3.837 -0.904 1.607 71 H PHE 10 HN PHE 10 0.043 -2.919 2.330 72 HA PHE 10 HA PHE 10 0.401 -5.825 2.456 73 HB2 PHE 10 HB2 PHE 10 1.590 -4.734 0.743 74 HB3 PHE 10 HB1 PHE 10 2.039 -3.386 1.789 75 HD1 PHE 10 HD2 PHE 10 2.352 -7.117 2.082 76 HD2 PHE 10 HD1 PHE 10 4.345 -3.312 2.111 77 HE1 PHE 10 HE2 PHE 10 4.496 -8.245 2.614 78 HE2 PHE 10 HE1 PHE 10 6.489 -4.439 2.643 79 HZ PHE 10 HZ PHE 10 6.564 -6.904 2.895 80 H LEU 11 HN LEU 11 0.909 -3.063 4.543 81 HA LEU 11 HA LEU 11 2.606 -4.667 6.401 82 HB2 LEU 11 HB2 LEU 11 2.359 -1.925 5.594 83 HB3 LEU 11 HB1 LEU 11 2.050 -2.023 7.329 84 HG LEU 11 HG LEU 11 4.491 -1.721 6.685 85 HD11 LEU 11 HD11 LEU 11 3.408 -2.981 8.787 86 HD12 LEU 11 HD12 LEU 11 5.154 -2.908 8.547 87 HD13 LEU 11 HD13 LEU 11 4.258 -4.352 8.075 88 HD21 LEU 11 HD21 LEU 11 5.648 -3.388 5.551 89 HD22 LEU 11 HD22 LEU 11 4.073 -3.513 4.766 90 HD23 LEU 11 HD23 LEU 11 4.515 -4.649 6.040 91 HN1 NH2 12 HN1 NH2 12 0.588 -6.048 6.958 92 HN2 NH2 12 HN2 NH2 12 -0.496 -5.433 8.111 Start of MODEL 85 1 H1 ACE 1 HA2 ACE 1 -0.852 7.742 -3.381 2 H2 ACE 1 HA3 ACE 1 0.017 7.519 -4.899 3 H3 ACE 1 HA1 ACE 1 0.801 7.128 -3.368 4 H LEU 2 HN LEU 2 -0.262 5.582 -5.939 5 HA LEU 2 HA LEU 2 -2.117 3.625 -4.899 6 HB2 LEU 2 HB2 LEU 2 -0.608 4.234 -7.322 7 HB3 LEU 2 HB1 LEU 2 -0.657 2.499 -7.010 8 HG LEU 2 HG LEU 2 -2.590 3.281 -8.380 9 HD11 LEU 2 HD11 LEU 2 -4.158 2.561 -6.109 10 HD12 LEU 2 HD12 LEU 2 -2.627 1.692 -5.999 11 HD13 LEU 2 HD13 LEU 2 -3.634 1.527 -7.438 12 HD21 LEU 2 HD21 LEU 2 -3.154 4.883 -5.870 13 HD22 LEU 2 HD22 LEU 2 -4.355 4.592 -7.128 14 HD23 LEU 2 HD23 LEU 2 -2.896 5.509 -7.498 15 H VAL 3 HN VAL 3 1.417 3.760 -5.258 16 HA VAL 3 HA VAL 3 1.872 1.083 -4.216 17 HB VAL 3 HB VAL 3 4.211 1.843 -4.196 18 HG11 VAL 3 HG11 VAL 3 2.413 2.484 -6.489 19 HG12 VAL 3 HG12 VAL 3 3.733 1.321 -6.387 20 HG13 VAL 3 HG13 VAL 3 4.085 3.037 -6.590 21 HG21 VAL 3 HG21 VAL 3 4.670 4.249 -4.807 22 HG22 VAL 3 HG22 VAL 3 3.953 4.038 -3.209 23 HG23 VAL 3 HG23 VAL 3 2.956 4.580 -4.559 24 H GLY 4 HN GLY 4 1.316 4.237 -2.845 25 HA2 GLY 4 HA2 GLY 4 2.432 3.678 -0.224 26 HA3 GLY 4 HA1 GLY 4 1.315 4.993 -0.611 27 H ARG 5 HN ARG 5 -0.838 3.634 -1.638 28 HA ARG 5 HA ARG 5 -2.167 2.650 0.730 29 HB2 ARG 5 HB2 ARG 5 -2.830 3.574 -1.799 30 HB3 ARG 5 HB1 ARG 5 -3.258 1.863 -1.888 31 HG2 ARG 5 HG2 ARG 5 -4.864 2.035 -0.226 32 HG3 ARG 5 HG1 ARG 5 -4.072 3.410 0.544 33 HD2 ARG 5 HD2 ARG 5 -4.797 4.211 -2.105 34 HD3 ARG 5 HD1 ARG 5 -6.220 3.470 -1.344 35 HE ARG 5 HE ARG 5 -4.616 5.494 0.159 36 HH11 ARG 5 HH21 ARG 5 -7.406 3.900 0.527 37 HH12 ARG 5 HH22 ARG 5 -8.463 5.273 0.522 38 HH21 ARG 5 HH11 ARG 5 -6.035 7.473 -0.611 39 HH22 ARG 5 HH12 ARG 5 -7.688 7.295 -0.124 40 H GLN 6 HN GLN 6 -0.413 1.155 -1.929 41 HA GLN 6 HA GLN 6 -1.243 -1.562 -1.553 42 HB2 GLN 6 HB2 GLN 6 1.065 -0.071 -2.758 43 HB3 GLN 6 HB1 GLN 6 1.212 -1.818 -2.566 44 HG2 GLN 6 HG2 GLN 6 -1.256 -1.725 -3.632 45 HG3 GLN 6 HG1 GLN 6 -0.591 -0.254 -4.345 46 HE21 GLN 6 HE21 GLN 6 0.309 -0.678 -6.359 47 HE22 GLN 6 HE22 GLN 6 1.137 -2.100 -6.780 48 H LEU 7 HN LEU 7 1.723 0.125 -0.422 49 HA LEU 7 HA LEU 7 2.671 -1.986 1.250 50 HB2 LEU 7 HB2 LEU 7 3.236 0.777 0.619 51 HB3 LEU 7 HB1 LEU 7 3.397 0.521 2.357 52 HG LEU 7 HG LEU 7 4.859 -1.439 1.911 53 HD11 LEU 7 HD11 LEU 7 4.425 -2.320 -0.166 54 HD12 LEU 7 HD12 LEU 7 5.755 -1.256 -0.624 55 HD13 LEU 7 HD13 LEU 7 4.088 -0.743 -0.879 56 HD21 LEU 7 HD21 LEU 7 5.477 1.281 1.681 57 HD22 LEU 7 HD22 LEU 7 6.292 0.530 0.309 58 HD23 LEU 7 HD23 LEU 7 6.627 -0.030 1.947 59 H GLU 8 HN GLU 8 0.477 0.741 1.905 60 HA GLU 8 HA GLU 8 0.212 0.314 4.734 61 HB2 GLU 8 HB2 GLU 8 -1.592 1.522 2.610 62 HB3 GLU 8 HB1 GLU 8 -1.885 1.672 4.343 63 HG2 GLU 8 HG2 GLU 8 0.862 2.365 3.571 64 HG3 GLU 8 HG1 GLU 8 -0.354 3.413 2.838 65 H GLU 9 HN GLU 9 -1.174 -1.192 1.916 66 HA GLU 9 HA GLU 9 -3.262 -2.627 3.444 67 HB2 GLU 9 HB2 GLU 9 -3.851 -1.914 1.246 68 HB3 GLU 9 HB1 GLU 9 -2.318 -2.470 0.573 69 HG2 GLU 9 HG2 GLU 9 -3.049 -4.832 1.267 70 HG3 GLU 9 HG1 GLU 9 -4.654 -4.143 1.510 71 H PHE 10 HN PHE 10 0.020 -3.013 2.490 72 HA PHE 10 HA PHE 10 -0.049 -5.976 2.800 73 HB2 PHE 10 HB2 PHE 10 1.442 -3.993 1.317 74 HB3 PHE 10 HB1 PHE 10 2.551 -4.978 2.269 75 HD1 PHE 10 HD1 PHE 10 1.357 -7.600 2.349 76 HD2 PHE 10 HD2 PHE 10 1.435 -4.774 -0.886 77 HE1 PHE 10 HE1 PHE 10 1.107 -9.455 0.722 78 HE2 PHE 10 HE2 PHE 10 1.185 -6.630 -2.513 79 HZ PHE 10 HZ PHE 10 1.021 -8.970 -1.709 80 H LEU 11 HN LEU 11 0.528 -3.159 4.617 81 HA LEU 11 HA LEU 11 2.255 -4.658 6.560 82 HB2 LEU 11 HB2 LEU 11 2.119 -1.853 5.545 83 HB3 LEU 11 HB1 LEU 11 2.592 -2.075 7.229 84 HG LEU 11 HG LEU 11 4.515 -2.059 5.578 85 HD11 LEU 11 HD11 LEU 11 4.772 -3.062 7.791 86 HD12 LEU 11 HD12 LEU 11 5.605 -4.061 6.600 87 HD13 LEU 11 HD13 LEU 11 4.034 -4.561 7.227 88 HD21 LEU 11 HD21 LEU 11 3.067 -3.477 3.926 89 HD22 LEU 11 HD22 LEU 11 3.634 -4.854 4.873 90 HD23 LEU 11 HD23 LEU 11 4.793 -3.817 4.040 91 HN1 NH2 12 HN1 NH2 12 0.459 -1.642 7.164 92 HN2 NH2 12 HN2 NH2 12 -0.585 -2.285 8.338 Start of MODEL 86 1 H1 ACE 1 HA2 ACE 1 0.044 7.506 -5.077 2 H2 ACE 1 HA3 ACE 1 1.273 7.117 -3.873 3 H3 ACE 1 HA1 ACE 1 -0.294 7.744 -3.362 4 H LEU 2 HN LEU 2 -0.184 5.423 -5.955 5 HA LEU 2 HA LEU 2 -1.905 3.585 -4.548 6 HB2 LEU 2 HB2 LEU 2 -0.804 4.023 -7.173 7 HB3 LEU 2 HB1 LEU 2 -0.611 2.321 -6.742 8 HG LEU 2 HG LEU 2 -3.108 2.594 -5.895 9 HD11 LEU 2 HD11 LEU 2 -2.588 4.979 -7.593 10 HD12 LEU 2 HD12 LEU 2 -3.747 4.760 -6.281 11 HD13 LEU 2 HD13 LEU 2 -4.104 4.125 -7.887 12 HD21 LEU 2 HD21 LEU 2 -3.008 1.007 -7.531 13 HD22 LEU 2 HD22 LEU 2 -1.911 1.963 -8.525 14 HD23 LEU 2 HD23 LEU 2 -3.643 2.291 -8.560 15 H VAL 3 HN VAL 3 1.571 3.849 -4.977 16 HA VAL 3 HA VAL 3 2.251 1.170 -4.120 17 HB VAL 3 HB VAL 3 3.802 2.595 -5.347 18 HG11 VAL 3 HG11 VAL 3 3.169 4.795 -4.771 19 HG12 VAL 3 HG12 VAL 3 4.755 4.613 -4.024 20 HG13 VAL 3 HG13 VAL 3 3.298 4.474 -3.043 21 HG21 VAL 3 HG21 VAL 3 5.102 2.677 -2.673 22 HG22 VAL 3 HG22 VAL 3 5.678 1.970 -4.184 23 HG23 VAL 3 HG23 VAL 3 4.498 1.105 -3.198 24 H GLY 4 HN GLY 4 1.495 4.190 -2.509 25 HA2 GLY 4 HA2 GLY 4 2.352 3.307 0.139 26 HA3 GLY 4 HA1 GLY 4 1.404 4.756 -0.215 27 H ARG 5 HN ARG 5 -0.757 3.672 -1.581 28 HA ARG 5 HA ARG 5 -2.478 2.762 0.498 29 HB2 ARG 5 HB2 ARG 5 -3.277 3.800 -1.551 30 HB3 ARG 5 HB1 ARG 5 -2.546 2.530 -2.529 31 HG2 ARG 5 HG2 ARG 5 -4.234 1.049 -2.111 32 HG3 ARG 5 HG1 ARG 5 -4.447 1.607 -0.450 33 HD2 ARG 5 HD2 ARG 5 -5.243 3.820 -1.903 34 HD3 ARG 5 HD1 ARG 5 -5.843 2.472 -2.892 35 HE ARG 5 HE ARG 5 -7.139 1.704 -0.999 36 HH11 ARG 5 HH21 ARG 5 -4.765 3.564 0.406 37 HH12 ARG 5 HH22 ARG 5 -5.809 4.416 1.494 38 HH21 ARG 5 HH11 ARG 5 -8.724 3.226 0.044 39 HH22 ARG 5 HH12 ARG 5 -8.052 4.226 1.287 40 H GLN 6 HN GLN 6 -0.911 0.946 -2.160 41 HA GLN 6 HA GLN 6 -1.758 -1.662 -1.348 42 HB2 GLN 6 HB2 GLN 6 -0.621 -0.739 -3.511 43 HB3 GLN 6 HB1 GLN 6 0.890 -1.031 -2.650 44 HG2 GLN 6 HG2 GLN 6 0.652 -3.312 -2.724 45 HG3 GLN 6 HG1 GLN 6 -1.108 -3.236 -2.625 46 HE21 GLN 6 HE21 GLN 6 1.521 -2.313 -4.927 47 HE22 GLN 6 HE22 GLN 6 0.652 -2.749 -6.317 48 H LEU 7 HN LEU 7 1.087 0.305 -0.511 49 HA LEU 7 HA LEU 7 2.411 -1.691 1.084 50 HB2 LEU 7 HB2 LEU 7 3.582 0.246 0.232 51 HB3 LEU 7 HB1 LEU 7 2.439 1.343 1.006 52 HG LEU 7 HG LEU 7 3.203 0.173 3.219 53 HD11 LEU 7 HD11 LEU 7 4.539 -1.611 2.464 54 HD12 LEU 7 HD12 LEU 7 5.728 -0.391 2.923 55 HD13 LEU 7 HD13 LEU 7 5.316 -0.624 1.224 56 HD21 LEU 7 HD21 LEU 7 4.197 2.414 1.687 57 HD22 LEU 7 HD22 LEU 7 5.509 1.705 2.630 58 HD23 LEU 7 HD23 LEU 7 4.041 2.257 3.437 59 H GLU 8 HN GLU 8 -0.155 0.630 1.734 60 HA GLU 8 HA GLU 8 -0.059 0.386 4.622 61 HB2 GLU 8 HB2 GLU 8 -2.038 1.398 2.571 62 HB3 GLU 8 HB1 GLU 8 -2.421 1.404 4.292 63 HG2 GLU 8 HG2 GLU 8 -0.400 2.748 4.740 64 HG3 GLU 8 HG1 GLU 8 -0.021 2.750 3.019 65 H GLU 9 HN GLU 9 -1.550 -1.360 1.993 66 HA GLU 9 HA GLU 9 -3.268 -2.930 3.827 67 HB2 GLU 9 HB2 GLU 9 -2.727 -3.182 0.849 68 HB3 GLU 9 HB1 GLU 9 -4.083 -3.884 1.731 69 HG2 GLU 9 HG2 GLU 9 -5.007 -1.721 2.207 70 HG3 GLU 9 HG1 GLU 9 -3.551 -0.905 1.635 71 H PHE 10 HN PHE 10 -0.126 -3.055 2.401 72 HA PHE 10 HA PHE 10 0.105 -5.991 2.901 73 HB2 PHE 10 HB2 PHE 10 1.402 -3.949 1.172 74 HB3 PHE 10 HB1 PHE 10 2.442 -5.250 1.754 75 HD1 PHE 10 HD2 PHE 10 -0.879 -4.640 0.139 76 HD2 PHE 10 HD1 PHE 10 2.400 -7.356 0.707 77 HE1 PHE 10 HE2 PHE 10 -1.868 -6.183 -1.531 78 HE2 PHE 10 HE1 PHE 10 1.409 -8.900 -0.961 79 HZ PHE 10 HZ PHE 10 -0.726 -8.313 -2.080 80 H LEU 11 HN LEU 11 0.727 -3.028 4.424 81 HA LEU 11 HA LEU 11 2.240 -4.326 6.563 82 HB2 LEU 11 HB2 LEU 11 3.584 -3.130 4.310 83 HB3 LEU 11 HB1 LEU 11 3.954 -2.206 5.766 84 HG LEU 11 HG LEU 11 4.239 -5.211 5.468 85 HD11 LEU 11 HD11 LEU 11 6.308 -4.796 4.690 86 HD12 LEU 11 HD12 LEU 11 6.664 -3.829 6.121 87 HD13 LEU 11 HD13 LEU 11 5.953 -3.068 4.699 88 HD21 LEU 11 HD21 LEU 11 4.336 -5.275 7.718 89 HD22 LEU 11 HD22 LEU 11 3.949 -3.554 7.774 90 HD23 LEU 11 HD23 LEU 11 5.632 -4.079 7.706 91 HN1 NH2 12 HN1 NH2 12 -0.215 -2.600 6.240 92 HN2 NH2 12 HN2 NH2 12 0.047 -1.236 7.214 Start of MODEL 87 1 H1 ACE 1 HA2 ACE 1 -0.862 7.877 -4.251 2 H2 ACE 1 HA3 ACE 1 0.801 7.291 -4.304 3 H3 ACE 1 HA1 ACE 1 -0.026 7.458 -2.757 4 H LEU 2 HN LEU 2 -0.386 5.745 -5.880 5 HA LEU 2 HA LEU 2 -2.135 3.707 -4.817 6 HB2 LEU 2 HB2 LEU 2 -1.344 2.536 -6.985 7 HB3 LEU 2 HB1 LEU 2 -2.150 4.093 -7.168 8 HG LEU 2 HG LEU 2 0.708 4.435 -6.758 9 HD11 LEU 2 HD11 LEU 2 -0.060 3.008 -9.305 10 HD12 LEU 2 HD12 LEU 2 0.596 2.146 -7.912 11 HD13 LEU 2 HD13 LEU 2 1.558 3.387 -8.715 12 HD21 LEU 2 HD21 LEU 2 -1.494 5.530 -8.255 13 HD22 LEU 2 HD22 LEU 2 -0.137 5.243 -9.343 14 HD23 LEU 2 HD23 LEU 2 0.076 6.260 -7.918 15 H VAL 3 HN VAL 3 1.354 4.047 -5.093 16 HA VAL 3 HA VAL 3 1.939 1.284 -4.357 17 HB VAL 3 HB VAL 3 3.773 3.668 -4.090 18 HG11 VAL 3 HG11 VAL 3 4.537 1.372 -3.453 19 HG12 VAL 3 HG12 VAL 3 5.460 2.059 -4.790 20 HG13 VAL 3 HG13 VAL 3 4.219 0.846 -5.107 21 HG21 VAL 3 HG21 VAL 3 2.353 2.753 -6.486 22 HG22 VAL 3 HG22 VAL 3 4.105 2.712 -6.682 23 HG23 VAL 3 HG23 VAL 3 3.304 4.219 -6.239 24 H GLY 4 HN GLY 4 1.299 4.293 -2.723 25 HA2 GLY 4 HA2 GLY 4 2.424 3.494 -0.155 26 HA3 GLY 4 HA1 GLY 4 1.354 4.873 -0.432 27 H ARG 5 HN ARG 5 -0.818 3.606 -1.623 28 HA ARG 5 HA ARG 5 -2.269 2.601 0.630 29 HB2 ARG 5 HB2 ARG 5 -3.233 3.664 -1.399 30 HB3 ARG 5 HB1 ARG 5 -2.735 2.268 -2.355 31 HG2 ARG 5 HG2 ARG 5 -4.230 1.460 0.009 32 HG3 ARG 5 HG1 ARG 5 -5.165 2.564 -1.001 33 HD2 ARG 5 HD2 ARG 5 -4.132 0.943 -2.925 34 HD3 ARG 5 HD1 ARG 5 -4.265 -0.207 -1.578 35 HE ARG 5 HE ARG 5 -6.652 0.313 -1.435 36 HH11 ARG 5 HH11 ARG 5 -6.405 -0.454 -4.294 37 HH12 ARG 5 HH12 ARG 5 -7.169 0.872 -5.106 38 HH21 ARG 5 HH21 ARG 5 -6.996 2.996 -2.369 39 HH22 ARG 5 HH22 ARG 5 -7.498 2.829 -4.019 40 H GLN 6 HN GLN 6 -0.752 0.944 -2.158 41 HA GLN 6 HA GLN 6 -1.474 -1.725 -1.460 42 HB2 GLN 6 HB2 GLN 6 -0.525 -0.944 -3.621 43 HB3 GLN 6 HB1 GLN 6 1.018 -0.643 -2.821 44 HG2 GLN 6 HG2 GLN 6 0.098 -3.324 -2.236 45 HG3 GLN 6 HG1 GLN 6 0.155 -3.064 -3.979 46 HE21 GLN 6 HE21 GLN 6 2.077 -3.849 -1.281 47 HE22 GLN 6 HE22 GLN 6 3.599 -3.553 -1.973 48 H LEU 7 HN LEU 7 1.585 0.039 -0.774 49 HA LEU 7 HA LEU 7 2.830 -1.934 0.824 50 HB2 LEU 7 HB2 LEU 7 3.084 0.858 0.161 51 HB3 LEU 7 HB1 LEU 7 3.390 0.648 1.886 52 HG LEU 7 HG LEU 7 4.740 -1.489 0.796 53 HD11 LEU 7 HD11 LEU 7 4.492 0.657 -1.224 54 HD12 LEU 7 HD12 LEU 7 4.895 -1.047 -1.434 55 HD13 LEU 7 HD13 LEU 7 6.140 0.097 -0.932 56 HD21 LEU 7 HD21 LEU 7 6.741 0.270 1.006 57 HD22 LEU 7 HD22 LEU 7 5.886 -0.322 2.431 58 HD23 LEU 7 HD23 LEU 7 5.476 1.250 1.746 59 H GLU 8 HN GLU 8 0.678 0.736 1.843 60 HA GLU 8 HA GLU 8 0.642 0.048 4.628 61 HB2 GLU 8 HB2 GLU 8 -0.295 2.067 2.998 62 HB3 GLU 8 HB1 GLU 8 -1.787 1.248 3.462 63 HG2 GLU 8 HG2 GLU 8 -1.022 1.371 5.859 64 HG3 GLU 8 HG1 GLU 8 0.321 2.381 5.320 65 H GLU 9 HN GLU 9 -0.997 -1.171 1.808 66 HA GLU 9 HA GLU 9 -3.140 -2.547 3.207 67 HB2 GLU 9 HB2 GLU 9 -2.242 -2.023 0.545 68 HB3 GLU 9 HB1 GLU 9 -2.413 -3.770 0.709 69 HG2 GLU 9 HG2 GLU 9 -4.689 -3.081 1.907 70 HG3 GLU 9 HG1 GLU 9 -4.497 -1.636 0.912 71 H PHE 10 HN PHE 10 0.191 -3.236 2.359 72 HA PHE 10 HA PHE 10 -0.013 -6.095 3.069 73 HB2 PHE 10 HB2 PHE 10 2.021 -4.165 2.021 74 HB3 PHE 10 HB1 PHE 10 2.623 -5.605 2.840 75 HD1 PHE 10 HD1 PHE 10 -0.620 -5.955 1.274 76 HD2 PHE 10 HD2 PHE 10 3.612 -6.223 0.576 77 HE1 PHE 10 HE1 PHE 10 -1.042 -7.297 -0.765 78 HE2 PHE 10 HE2 PHE 10 3.189 -7.566 -1.465 79 HZ PHE 10 HZ PHE 10 0.863 -8.104 -2.136 80 H LEU 11 HN LEU 11 0.627 -3.048 4.568 81 HA LEU 11 HA LEU 11 2.177 -4.043 6.831 82 HB2 LEU 11 HB2 LEU 11 1.155 -1.561 5.728 83 HB3 LEU 11 HB1 LEU 11 0.872 -1.623 7.468 84 HG LEU 11 HG LEU 11 3.548 -2.259 6.205 85 HD11 LEU 11 HD11 LEU 11 2.611 0.164 5.923 86 HD12 LEU 11 HD12 LEU 11 4.242 -0.042 6.561 87 HD13 LEU 11 HD13 LEU 11 2.904 0.301 7.657 88 HD21 LEU 11 HD21 LEU 11 2.903 -3.120 8.532 89 HD22 LEU 11 HD22 LEU 11 2.890 -1.431 9.040 90 HD23 LEU 11 HD23 LEU 11 4.379 -2.162 8.442 91 HN1 NH2 12 HN1 NH2 12 -1.292 -3.227 6.306 92 HN2 NH2 12 HN2 NH2 12 -1.855 -3.996 7.711 Start of MODEL 88 1 H1 ACE 1 HA2 ACE 1 0.450 7.112 -5.284 2 H2 ACE 1 HA3 ACE 1 0.345 7.474 -3.562 3 H3 ACE 1 HA1 ACE 1 -1.065 7.696 -4.595 4 H LEU 2 HN LEU 2 -0.764 5.231 -6.076 5 HA LEU 2 HA LEU 2 -2.122 3.422 -4.286 6 HB2 LEU 2 HB2 LEU 2 -1.954 3.771 -6.969 7 HB3 LEU 2 HB1 LEU 2 -0.825 2.428 -6.778 8 HG LEU 2 HG LEU 2 -2.525 1.101 -5.648 9 HD11 LEU 2 HD11 LEU 2 -3.945 2.410 -4.416 10 HD12 LEU 2 HD12 LEU 2 -4.934 2.314 -5.872 11 HD13 LEU 2 HD13 LEU 2 -3.916 3.726 -5.591 12 HD21 LEU 2 HD21 LEU 2 -2.937 0.556 -7.817 13 HD22 LEU 2 HD22 LEU 2 -2.938 2.243 -8.333 14 HD23 LEU 2 HD23 LEU 2 -4.391 1.535 -7.626 15 H VAL 3 HN VAL 3 1.193 4.037 -4.995 16 HA VAL 3 HA VAL 3 2.268 1.442 -4.268 17 HB VAL 3 HB VAL 3 3.302 4.277 -4.485 18 HG11 VAL 3 HG11 VAL 3 5.542 3.477 -4.038 19 HG12 VAL 3 HG12 VAL 3 4.968 1.817 -3.889 20 HG13 VAL 3 HG13 VAL 3 4.522 3.016 -2.676 21 HG21 VAL 3 HG21 VAL 3 4.591 2.226 -6.081 22 HG22 VAL 3 HG22 VAL 3 3.740 3.675 -6.615 23 HG23 VAL 3 HG23 VAL 3 2.844 2.187 -6.316 24 H GLY 4 HN GLY 4 1.456 4.425 -2.558 25 HA2 GLY 4 HA2 GLY 4 2.562 3.525 -0.005 26 HA3 GLY 4 HA1 GLY 4 1.558 4.958 -0.253 27 H ARG 5 HN ARG 5 -0.702 3.930 -1.394 28 HA ARG 5 HA ARG 5 -2.185 2.889 0.806 29 HB2 ARG 5 HB2 ARG 5 -2.496 3.379 -2.099 30 HB3 ARG 5 HB1 ARG 5 -3.593 2.167 -1.435 31 HG2 ARG 5 HG2 ARG 5 -3.317 4.557 0.255 32 HG3 ARG 5 HG1 ARG 5 -4.009 4.887 -1.335 33 HD2 ARG 5 HD2 ARG 5 -5.693 3.104 -0.975 34 HD3 ARG 5 HD1 ARG 5 -5.013 2.802 0.636 35 HE ARG 5 HE ARG 5 -5.725 5.036 1.308 36 HH11 ARG 5 HH21 ARG 5 -7.909 3.571 -0.547 37 HH12 ARG 5 HH22 ARG 5 -8.580 4.983 -1.294 38 HH21 ARG 5 HH11 ARG 5 -6.038 7.083 -0.227 39 HH22 ARG 5 HH12 ARG 5 -7.521 6.969 -1.116 40 H GLN 6 HN GLN 6 -0.647 1.288 -1.975 41 HA GLN 6 HA GLN 6 -1.562 -1.374 -1.441 42 HB2 GLN 6 HB2 GLN 6 -0.626 -0.888 -3.569 43 HB3 GLN 6 HB1 GLN 6 0.798 -0.126 -2.860 44 HG2 GLN 6 HG2 GLN 6 1.892 -2.094 -2.770 45 HG3 GLN 6 HG1 GLN 6 0.538 -2.864 -1.941 46 HE21 GLN 6 HE21 GLN 6 0.374 -4.793 -3.189 47 HE22 GLN 6 HE22 GLN 6 0.046 -4.800 -4.854 48 H LEU 7 HN LEU 7 1.643 0.115 -0.714 49 HA LEU 7 HA LEU 7 2.681 -1.981 0.865 50 HB2 LEU 7 HB2 LEU 7 3.780 0.164 0.035 51 HB3 LEU 7 HB1 LEU 7 3.003 0.990 1.387 52 HG LEU 7 HG LEU 7 4.087 -0.769 2.897 53 HD11 LEU 7 HD11 LEU 7 5.582 -2.278 2.051 54 HD12 LEU 7 HD12 LEU 7 6.174 -1.158 0.825 55 HD13 LEU 7 HD13 LEU 7 4.666 -2.035 0.564 56 HD21 LEU 7 HD21 LEU 7 6.434 0.533 1.843 57 HD22 LEU 7 HD22 LEU 7 5.532 0.911 3.312 58 HD23 LEU 7 HD23 LEU 7 5.068 1.647 1.779 59 H GLU 8 HN GLU 8 0.512 0.688 1.779 60 HA GLU 8 HA GLU 8 0.444 0.141 4.597 61 HB2 GLU 8 HB2 GLU 8 -0.333 2.228 3.471 62 HB3 GLU 8 HB1 GLU 8 -1.655 1.320 2.739 63 HG2 GLU 8 HG2 GLU 8 -2.701 0.932 4.828 64 HG3 GLU 8 HG1 GLU 8 -1.249 1.369 5.728 65 H GLU 9 HN GLU 9 -1.159 -1.224 1.799 66 HA GLU 9 HA GLU 9 -3.159 -2.722 3.314 67 HB2 GLU 9 HB2 GLU 9 -2.391 -2.160 0.571 68 HB3 GLU 9 HB1 GLU 9 -2.703 -3.885 0.777 69 HG2 GLU 9 HG2 GLU 9 -4.873 -3.242 0.435 70 HG3 GLU 9 HG1 GLU 9 -4.800 -2.870 2.158 71 H PHE 10 HN PHE 10 0.153 -3.178 2.317 72 HA PHE 10 HA PHE 10 0.147 -6.086 2.772 73 HB2 PHE 10 HB2 PHE 10 1.583 -4.564 1.168 74 HB3 PHE 10 HB1 PHE 10 2.580 -4.317 2.603 75 HD1 PHE 10 HD2 PHE 10 0.998 -7.032 0.564 76 HD2 PHE 10 HD1 PHE 10 4.211 -5.903 3.184 77 HE1 PHE 10 HE2 PHE 10 2.066 -9.240 0.204 78 HE2 PHE 10 HE1 PHE 10 5.279 -8.113 2.824 79 HZ PHE 10 HZ PHE 10 4.206 -9.782 1.335 80 H LEU 11 HN LEU 11 0.663 -3.164 4.587 81 HA LEU 11 HA LEU 11 1.471 -4.819 6.961 82 HB2 LEU 11 HB2 LEU 11 2.485 -2.085 6.114 83 HB3 LEU 11 HB1 LEU 11 2.991 -2.963 7.557 84 HG LEU 11 HG LEU 11 3.213 -4.263 4.855 85 HD11 LEU 11 HD11 LEU 11 4.313 -1.957 4.858 86 HD12 LEU 11 HD12 LEU 11 5.377 -3.316 4.500 87 HD13 LEU 11 HD13 LEU 11 5.395 -2.581 6.103 88 HD21 LEU 11 HD21 LEU 11 5.329 -4.643 6.828 89 HD22 LEU 11 HD22 LEU 11 4.315 -5.847 6.033 90 HD23 LEU 11 HD23 LEU 11 3.741 -5.033 7.489 91 HN1 NH2 12 HN1 NH2 12 -1.255 -3.964 6.343 92 HN2 NH2 12 HN2 NH2 12 -1.712 -2.818 7.506 Start of MODEL 89 1 H1 ACE 1 HA2 ACE 1 0.740 7.186 -3.980 2 H2 ACE 1 HA3 ACE 1 -0.715 7.544 -3.048 3 H3 ACE 1 HA1 ACE 1 -0.750 7.634 -4.808 4 H LEU 2 HN LEU 2 -0.162 5.477 -5.921 5 HA LEU 2 HA LEU 2 -1.922 3.408 -4.894 6 HB2 LEU 2 HB2 LEU 2 0.119 3.424 -7.144 7 HB3 LEU 2 HB1 LEU 2 -1.174 2.240 -6.944 8 HG LEU 2 HG LEU 2 -2.221 4.944 -6.827 9 HD11 LEU 2 HD11 LEU 2 -0.106 4.511 -8.721 10 HD12 LEU 2 HD12 LEU 2 -1.110 5.945 -8.507 11 HD13 LEU 2 HD13 LEU 2 -1.631 4.658 -9.595 12 HD21 LEU 2 HD21 LEU 2 -3.953 3.818 -7.737 13 HD22 LEU 2 HD22 LEU 2 -2.958 2.363 -7.690 14 HD23 LEU 2 HD23 LEU 2 -2.982 3.368 -9.139 15 H VAL 3 HN VAL 3 1.602 3.814 -5.150 16 HA VAL 3 HA VAL 3 2.272 1.200 -4.118 17 HB VAL 3 HB VAL 3 3.669 2.926 -5.444 18 HG11 VAL 3 HG11 VAL 3 3.086 4.590 -3.386 19 HG12 VAL 3 HG12 VAL 3 4.517 4.777 -4.400 20 HG13 VAL 3 HG13 VAL 3 4.642 3.965 -2.839 21 HG21 VAL 3 HG21 VAL 3 5.020 1.824 -2.971 22 HG22 VAL 3 HG22 VAL 3 5.710 2.034 -4.580 23 HG23 VAL 3 HG23 VAL 3 4.493 0.789 -4.298 24 H GLY 4 HN GLY 4 1.362 4.252 -2.687 25 HA2 GLY 4 HA2 GLY 4 2.320 3.608 -0.007 26 HA3 GLY 4 HA1 GLY 4 1.258 4.954 -0.433 27 H ARG 5 HN ARG 5 -0.862 3.688 -1.626 28 HA ARG 5 HA ARG 5 -2.394 2.726 0.594 29 HB2 ARG 5 HB2 ARG 5 -2.917 3.679 -1.869 30 HB3 ARG 5 HB1 ARG 5 -3.084 1.956 -2.209 31 HG2 ARG 5 HG2 ARG 5 -5.259 2.693 -1.558 32 HG3 ARG 5 HG1 ARG 5 -4.605 1.842 -0.157 33 HD2 ARG 5 HD2 ARG 5 -3.747 4.191 0.593 34 HD3 ARG 5 HD1 ARG 5 -4.947 4.811 -0.559 35 HE ARG 5 HE ARG 5 -5.547 3.362 1.927 36 HH11 ARG 5 HH21 ARG 5 -6.972 5.766 0.590 37 HH12 ARG 5 HH22 ARG 5 -8.480 5.031 0.162 38 HH21 ARG 5 HH11 ARG 5 -7.330 1.791 0.611 39 HH22 ARG 5 HH12 ARG 5 -8.683 2.779 0.173 40 H GLN 6 HN GLN 6 -0.667 1.048 -2.030 41 HA GLN 6 HA GLN 6 -1.515 -1.614 -1.367 42 HB2 GLN 6 HB2 GLN 6 -0.542 -1.077 -3.512 43 HB3 GLN 6 HB1 GLN 6 0.919 -0.447 -2.750 44 HG2 GLN 6 HG2 GLN 6 1.230 -2.792 -1.761 45 HG3 GLN 6 HG1 GLN 6 -0.013 -3.319 -2.898 46 HE21 GLN 6 HE21 GLN 6 1.802 -4.644 -3.893 47 HE22 GLN 6 HE22 GLN 6 2.855 -3.883 -4.984 48 H LEU 7 HN LEU 7 1.631 0.008 -0.695 49 HA LEU 7 HA LEU 7 2.704 -1.962 1.019 50 HB2 LEU 7 HB2 LEU 7 3.159 0.779 0.252 51 HB3 LEU 7 HB1 LEU 7 3.418 0.615 1.989 52 HG LEU 7 HG LEU 7 4.582 -1.434 0.128 53 HD11 LEU 7 HD11 LEU 7 5.309 0.678 -0.840 54 HD12 LEU 7 HD12 LEU 7 6.658 -0.034 0.045 55 HD13 LEU 7 HD13 LEU 7 5.744 1.297 0.753 56 HD21 LEU 7 HD21 LEU 7 4.968 -0.436 2.917 57 HD22 LEU 7 HD22 LEU 7 6.393 -1.033 2.065 58 HD23 LEU 7 HD23 LEU 7 5.000 -2.089 2.303 59 H GLU 8 HN GLU 8 0.559 0.779 1.789 60 HA GLU 8 HA GLU 8 0.481 0.342 4.634 61 HB2 GLU 8 HB2 GLU 8 -0.188 2.446 3.658 62 HB3 GLU 8 HB1 GLU 8 -1.371 1.650 2.619 63 HG2 GLU 8 HG2 GLU 8 -2.820 1.182 4.417 64 HG3 GLU 8 HG1 GLU 8 -1.551 1.423 5.619 65 H GLU 9 HN GLU 9 -1.136 -1.110 1.898 66 HA GLU 9 HA GLU 9 -3.179 -2.440 3.569 67 HB2 GLU 9 HB2 GLU 9 -3.587 -1.558 1.257 68 HB3 GLU 9 HB1 GLU 9 -2.442 -2.748 0.638 69 HG2 GLU 9 HG2 GLU 9 -3.827 -4.577 1.396 70 HG3 GLU 9 HG1 GLU 9 -4.901 -3.472 2.253 71 H PHE 10 HN PHE 10 0.028 -3.005 2.493 72 HA PHE 10 HA PHE 10 -0.191 -5.959 2.784 73 HB2 PHE 10 HB2 PHE 10 1.192 -4.265 1.100 74 HB3 PHE 10 HB1 PHE 10 2.426 -4.702 2.283 75 HD1 PHE 10 HD1 PHE 10 -0.329 -6.323 0.308 76 HD2 PHE 10 HD2 PHE 10 3.644 -6.650 1.911 77 HE1 PHE 10 HE1 PHE 10 -0.072 -8.539 -0.778 78 HE2 PHE 10 HE2 PHE 10 3.900 -8.866 0.824 79 HZ PHE 10 HZ PHE 10 2.042 -9.808 -0.520 80 H LEU 11 HN LEU 11 0.677 -3.145 4.560 81 HA LEU 11 HA LEU 11 2.012 -4.854 6.639 82 HB2 LEU 11 HB2 LEU 11 3.123 -2.840 5.118 83 HB3 LEU 11 HB1 LEU 11 2.645 -1.978 6.581 84 HG LEU 11 HG LEU 11 3.783 -3.829 7.904 85 HD11 LEU 11 HD11 LEU 11 5.431 -4.464 5.521 86 HD12 LEU 11 HD12 LEU 11 3.813 -5.164 5.540 87 HD13 LEU 11 HD13 LEU 11 4.935 -5.503 6.856 88 HD21 LEU 11 HD21 LEU 11 4.783 -1.554 7.360 89 HD22 LEU 11 HD22 LEU 11 5.627 -2.331 6.021 90 HD23 LEU 11 HD23 LEU 11 5.960 -2.826 7.681 91 HN1 NH2 12 HN1 NH2 12 0.392 -5.034 8.247 92 HN2 NH2 12 HN2 NH2 12 -0.495 -3.727 8.867 Start of MODEL 90 1 H1 ACE 1 HA2 ACE 1 -1.106 7.616 -3.959 2 H2 ACE 1 HA3 ACE 1 0.092 7.215 -5.190 3 H3 ACE 1 HA1 ACE 1 0.548 7.225 -3.487 4 H LEU 2 HN LEU 2 -0.455 5.252 -6.037 5 HA LEU 2 HA LEU 2 -1.977 3.250 -4.645 6 HB2 LEU 2 HB2 LEU 2 -1.474 3.731 -7.195 7 HB3 LEU 2 HB1 LEU 2 -0.109 2.647 -6.924 8 HG LEU 2 HG LEU 2 -2.678 1.691 -5.827 9 HD11 LEU 2 HD11 LEU 2 -3.850 2.221 -7.707 10 HD12 LEU 2 HD12 LEU 2 -2.975 0.864 -8.416 11 HD13 LEU 2 HD13 LEU 2 -2.390 2.510 -8.651 12 HD21 LEU 2 HD21 LEU 2 -0.702 0.282 -5.800 13 HD22 LEU 2 HD22 LEU 2 -0.458 0.520 -7.531 14 HD23 LEU 2 HD23 LEU 2 -1.845 -0.404 -6.955 15 H VAL 3 HN VAL 3 1.449 3.931 -4.943 16 HA VAL 3 HA VAL 3 2.411 1.386 -3.947 17 HB VAL 3 HB VAL 3 4.467 2.862 -3.458 18 HG11 VAL 3 HG11 VAL 3 5.100 2.782 -5.701 19 HG12 VAL 3 HG12 VAL 3 3.501 3.259 -6.272 20 HG13 VAL 3 HG13 VAL 3 3.768 1.625 -5.667 21 HG21 VAL 3 HG21 VAL 3 2.746 4.918 -3.391 22 HG22 VAL 3 HG22 VAL 3 3.140 4.969 -5.108 23 HG23 VAL 3 HG23 VAL 3 4.420 5.127 -3.905 24 H GLY 4 HN GLY 4 1.246 4.352 -2.470 25 HA2 GLY 4 HA2 GLY 4 2.159 3.656 0.216 26 HA3 GLY 4 HA1 GLY 4 1.061 4.978 -0.197 27 H ARG 5 HN ARG 5 -0.912 3.550 -1.583 28 HA ARG 5 HA ARG 5 -2.506 2.499 0.576 29 HB2 ARG 5 HB2 ARG 5 -3.179 3.592 -1.655 30 HB3 ARG 5 HB1 ARG 5 -2.867 2.022 -2.393 31 HG2 ARG 5 HG2 ARG 5 -4.771 1.126 -1.554 32 HG3 ARG 5 HG1 ARG 5 -4.520 1.862 0.029 33 HD2 ARG 5 HD2 ARG 5 -5.933 3.571 -0.454 34 HD3 ARG 5 HD1 ARG 5 -5.159 3.853 -2.026 35 HE ARG 5 HE ARG 5 -7.403 1.985 -1.519 36 HH11 ARG 5 HH21 ARG 5 -5.163 0.926 -3.369 37 HH12 ARG 5 HH22 ARG 5 -5.813 1.351 -4.917 38 HH21 ARG 5 HH11 ARG 5 -8.171 3.540 -3.630 39 HH22 ARG 5 HH12 ARG 5 -7.518 2.822 -5.064 40 H GLN 6 HN GLN 6 -0.570 1.011 -1.997 41 HA GLN 6 HA GLN 6 -1.328 -1.720 -1.488 42 HB2 GLN 6 HB2 GLN 6 0.709 -0.170 -2.991 43 HB3 GLN 6 HB1 GLN 6 1.160 -1.831 -2.601 44 HG2 GLN 6 HG2 GLN 6 -1.422 -1.011 -3.967 45 HG3 GLN 6 HG1 GLN 6 -0.008 -1.673 -4.790 46 HE21 GLN 6 HE21 GLN 6 0.749 -3.677 -2.907 47 HE22 GLN 6 HE22 GLN 6 -0.474 -4.853 -2.843 48 H LEU 7 HN LEU 7 1.682 0.059 -0.638 49 HA LEU 7 HA LEU 7 2.766 -1.975 1.047 50 HB2 LEU 7 HB2 LEU 7 3.187 0.849 0.373 51 HB3 LEU 7 HB1 LEU 7 3.679 0.459 2.020 52 HG LEU 7 HG LEU 7 5.502 0.135 0.310 53 HD11 LEU 7 HD11 LEU 7 4.750 -2.546 1.446 54 HD12 LEU 7 HD12 LEU 7 5.119 -1.207 2.535 55 HD13 LEU 7 HD13 LEU 7 6.333 -1.769 1.385 56 HD21 LEU 7 HD21 LEU 7 5.182 -1.160 -1.527 57 HD22 LEU 7 HD22 LEU 7 3.462 -1.029 -1.163 58 HD23 LEU 7 HD23 LEU 7 4.381 -2.423 -0.594 59 H GLU 8 HN GLU 8 0.699 0.833 1.811 60 HA GLU 8 HA GLU 8 0.647 0.353 4.661 61 HB2 GLU 8 HB2 GLU 8 0.168 2.530 3.642 62 HB3 GLU 8 HB1 GLU 8 -1.198 1.843 2.762 63 HG2 GLU 8 HG2 GLU 8 -2.463 1.530 4.736 64 HG3 GLU 8 HG1 GLU 8 -1.046 1.711 5.772 65 H GLU 9 HN GLU 9 -1.029 -0.996 1.933 66 HA GLU 9 HA GLU 9 -3.175 -2.157 3.621 67 HB2 GLU 9 HB2 GLU 9 -3.779 -1.275 1.444 68 HB3 GLU 9 HB1 GLU 9 -2.503 -2.208 0.661 69 HG2 GLU 9 HG2 GLU 9 -4.116 -4.022 2.168 70 HG3 GLU 9 HG1 GLU 9 -5.192 -3.012 1.203 71 H PHE 10 HN PHE 10 -0.052 -2.936 2.439 72 HA PHE 10 HA PHE 10 -0.506 -5.872 2.733 73 HB2 PHE 10 HB2 PHE 10 0.700 -4.648 0.771 74 HB3 PHE 10 HB1 PHE 10 2.041 -4.475 1.905 75 HD1 PHE 10 HD1 PHE 10 -0.349 -7.097 0.669 76 HD2 PHE 10 HD2 PHE 10 3.628 -6.179 2.010 77 HE1 PHE 10 HE1 PHE 10 0.345 -9.432 0.209 78 HE2 PHE 10 HE2 PHE 10 4.321 -8.516 1.552 79 HZ PHE 10 HZ PHE 10 2.680 -10.142 0.652 80 H LEU 11 HN LEU 11 0.665 -3.142 4.438 81 HA LEU 11 HA LEU 11 1.801 -4.934 6.544 82 HB2 LEU 11 HB2 LEU 11 3.273 -3.337 4.727 83 HB3 LEU 11 HB1 LEU 11 3.329 -2.494 6.275 84 HG LEU 11 HG LEU 11 3.764 -5.446 6.301 85 HD11 LEU 11 HD11 LEU 11 6.058 -3.590 5.687 86 HD12 LEU 11 HD12 LEU 11 5.133 -4.335 4.386 87 HD13 LEU 11 HD13 LEU 11 5.992 -5.346 5.547 88 HD21 LEU 11 HD21 LEU 11 4.339 -4.900 8.408 89 HD22 LEU 11 HD22 LEU 11 4.062 -3.196 8.046 90 HD23 LEU 11 HD23 LEU 11 5.656 -3.905 7.786 91 HN1 NH2 12 HN1 NH2 12 2.054 -3.621 8.671 92 HN2 NH2 12 HN2 NH2 12 0.928 -2.385 8.969 Start of MODEL 91 1 H1 ACE 1 HA2 ACE 1 -0.668 7.950 -3.117 2 H2 ACE 1 HA3 ACE 1 0.241 7.726 -4.611 3 H3 ACE 1 HA1 ACE 1 0.945 7.240 -3.070 4 H LEU 2 HN LEU 2 -0.265 5.923 -5.761 5 HA LEU 2 HA LEU 2 -2.178 3.988 -4.784 6 HB2 LEU 2 HB2 LEU 2 -0.818 4.753 -7.215 7 HB3 LEU 2 HB1 LEU 2 -0.750 3.000 -7.033 8 HG LEU 2 HG LEU 2 -3.303 3.292 -6.390 9 HD11 LEU 2 HD11 LEU 2 -2.723 5.713 -8.126 10 HD12 LEU 2 HD12 LEU 2 -3.278 5.747 -6.451 11 HD13 LEU 2 HD13 LEU 2 -4.333 5.121 -7.718 12 HD21 LEU 2 HD21 LEU 2 -3.011 3.676 -9.288 13 HD22 LEU 2 HD22 LEU 2 -3.648 2.294 -8.399 14 HD23 LEU 2 HD23 LEU 2 -1.910 2.468 -8.630 15 H VAL 3 HN VAL 3 1.330 3.929 -5.381 16 HA VAL 3 HA VAL 3 1.758 1.202 -4.550 17 HB VAL 3 HB VAL 3 3.293 2.697 -5.891 18 HG11 VAL 3 HG11 VAL 3 2.863 4.520 -3.924 19 HG12 VAL 3 HG12 VAL 3 4.259 4.567 -4.998 20 HG13 VAL 3 HG13 VAL 3 4.405 3.850 -3.394 21 HG21 VAL 3 HG21 VAL 3 5.268 2.078 -4.011 22 HG22 VAL 3 HG22 VAL 3 4.691 1.024 -5.301 23 HG23 VAL 3 HG23 VAL 3 3.983 0.912 -3.690 24 H GLY 4 HN GLY 4 1.343 4.242 -2.875 25 HA2 GLY 4 HA2 GLY 4 2.398 3.383 -0.315 26 HA3 GLY 4 HA1 GLY 4 1.329 4.767 -0.577 27 H ARG 5 HN ARG 5 -0.831 3.502 -1.809 28 HA ARG 5 HA ARG 5 -2.341 2.503 0.398 29 HB2 ARG 5 HB2 ARG 5 -2.554 2.697 -2.563 30 HB3 ARG 5 HB1 ARG 5 -3.614 1.515 -1.794 31 HG2 ARG 5 HG2 ARG 5 -3.985 3.591 -0.112 32 HG3 ARG 5 HG1 ARG 5 -3.627 4.479 -1.594 33 HD2 ARG 5 HD2 ARG 5 -5.476 3.544 -2.743 34 HD3 ARG 5 HD1 ARG 5 -5.642 2.221 -1.572 35 HE ARG 5 HE ARG 5 -5.938 4.481 -0.017 36 HH11 ARG 5 HH21 ARG 5 -7.521 2.910 -2.622 37 HH12 ARG 5 HH22 ARG 5 -8.978 3.837 -2.481 38 HH21 ARG 5 HH11 ARG 5 -7.751 5.868 0.052 39 HH22 ARG 5 HH12 ARG 5 -9.107 5.518 -0.968 40 H GLN 6 HN GLN 6 -0.550 0.830 -2.191 41 HA GLN 6 HA GLN 6 -1.293 -1.851 -1.511 42 HB2 GLN 6 HB2 GLN 6 -0.263 -1.384 -3.612 43 HB3 GLN 6 HB1 GLN 6 1.077 -0.529 -2.851 44 HG2 GLN 6 HG2 GLN 6 1.651 -2.776 -1.729 45 HG3 GLN 6 HG1 GLN 6 0.544 -3.501 -2.894 46 HE21 GLN 6 HE21 GLN 6 1.111 -1.860 -5.163 47 HE22 GLN 6 HE22 GLN 6 2.710 -2.146 -5.651 48 H LEU 7 HN LEU 7 1.634 0.026 -0.639 49 HA LEU 7 HA LEU 7 2.831 -1.867 1.093 50 HB2 LEU 7 HB2 LEU 7 4.024 0.069 0.366 51 HB3 LEU 7 HB1 LEU 7 2.764 1.154 0.956 52 HG LEU 7 HG LEU 7 3.282 0.313 3.293 53 HD11 LEU 7 HD11 LEU 7 4.956 -1.188 3.675 54 HD12 LEU 7 HD12 LEU 7 5.975 -0.523 2.397 55 HD13 LEU 7 HD13 LEU 7 4.673 -1.643 1.995 56 HD21 LEU 7 HD21 LEU 7 5.059 1.864 3.580 57 HD22 LEU 7 HD22 LEU 7 4.187 2.450 2.163 58 HD23 LEU 7 HD23 LEU 7 5.695 1.557 1.965 59 H GLU 8 HN GLU 8 0.506 0.745 1.873 60 HA GLU 8 HA GLU 8 0.363 0.174 4.687 61 HB2 GLU 8 HB2 GLU 8 -1.161 1.698 2.620 62 HB3 GLU 8 HB1 GLU 8 -1.995 1.357 4.137 63 HG2 GLU 8 HG2 GLU 8 0.367 2.185 5.132 64 HG3 GLU 8 HG1 GLU 8 0.363 3.100 3.623 65 H GLU 9 HN GLU 9 -1.067 -1.261 1.859 66 HA GLU 9 HA GLU 9 -3.212 -2.643 3.307 67 HB2 GLU 9 HB2 GLU 9 -3.060 -1.894 0.821 68 HB3 GLU 9 HB1 GLU 9 -2.079 -3.343 0.593 69 HG2 GLU 9 HG2 GLU 9 -4.130 -4.426 1.965 70 HG3 GLU 9 HG1 GLU 9 -4.984 -3.094 1.186 71 H PHE 10 HN PHE 10 0.127 -3.199 2.493 72 HA PHE 10 HA PHE 10 -0.031 -6.086 3.179 73 HB2 PHE 10 HB2 PHE 10 1.337 -4.796 1.288 74 HB3 PHE 10 HB1 PHE 10 2.499 -4.583 2.597 75 HD1 PHE 10 HD2 PHE 10 1.212 -7.381 3.794 76 HD2 PHE 10 HD1 PHE 10 3.246 -6.146 0.217 77 HE1 PHE 10 HE2 PHE 10 2.021 -9.700 3.450 78 HE2 PHE 10 HE1 PHE 10 4.053 -8.464 -0.125 79 HZ PHE 10 HZ PHE 10 3.442 -10.242 1.492 80 H LEU 11 HN LEU 11 0.571 -3.056 4.656 81 HA LEU 11 HA LEU 11 1.445 -4.410 7.152 82 HB2 LEU 11 HB2 LEU 11 3.007 -2.390 5.536 83 HB3 LEU 11 HB1 LEU 11 3.290 -2.590 7.266 84 HG LEU 11 HG LEU 11 3.305 -5.191 6.445 85 HD11 LEU 11 HD11 LEU 11 3.814 -3.489 4.102 86 HD12 LEU 11 HD12 LEU 11 3.412 -5.204 4.180 87 HD13 LEU 11 HD13 LEU 11 5.081 -4.680 4.401 88 HD21 LEU 11 HD21 LEU 11 5.739 -3.393 6.312 89 HD22 LEU 11 HD22 LEU 11 5.681 -5.094 6.777 90 HD23 LEU 11 HD23 LEU 11 4.980 -3.867 7.832 91 HN1 NH2 12 HN1 NH2 12 -1.051 -3.370 7.052 92 HN2 NH2 12 HN2 NH2 12 -1.148 -1.839 7.780 Start of MODEL 92 1 H1 ACE 1 HA2 ACE 1 -0.745 7.855 -3.772 2 H2 ACE 1 HA3 ACE 1 0.619 7.365 -4.776 3 H3 ACE 1 HA1 ACE 1 0.714 7.206 -3.022 4 H LEU 2 HN LEU 2 -0.253 5.671 -5.944 5 HA LEU 2 HA LEU 2 -2.120 3.742 -4.919 6 HB2 LEU 2 HB2 LEU 2 -0.416 4.203 -7.303 7 HB3 LEU 2 HB1 LEU 2 -0.843 2.518 -7.011 8 HG LEU 2 HG LEU 2 -2.546 3.509 -8.430 9 HD11 LEU 2 HD11 LEU 2 -3.125 2.014 -6.357 10 HD12 LEU 2 HD12 LEU 2 -4.430 2.829 -7.219 11 HD13 LEU 2 HD13 LEU 2 -3.820 3.499 -5.705 12 HD21 LEU 2 HD21 LEU 2 -2.357 5.696 -6.399 13 HD22 LEU 2 HD22 LEU 2 -3.927 5.403 -7.148 14 HD23 LEU 2 HD23 LEU 2 -2.532 5.805 -8.151 15 H VAL 3 HN VAL 3 1.405 3.825 -5.228 16 HA VAL 3 HA VAL 3 1.833 1.125 -4.235 17 HB VAL 3 HB VAL 3 4.197 2.037 -4.021 18 HG11 VAL 3 HG11 VAL 3 2.801 2.673 -6.640 19 HG12 VAL 3 HG12 VAL 3 3.269 1.050 -6.132 20 HG13 VAL 3 HG13 VAL 3 4.506 2.272 -6.426 21 HG21 VAL 3 HG21 VAL 3 3.206 4.519 -5.381 22 HG22 VAL 3 HG22 VAL 3 4.666 4.279 -4.419 23 HG23 VAL 3 HG23 VAL 3 3.099 4.425 -3.623 24 H GLY 4 HN GLY 4 1.269 4.251 -2.807 25 HA2 GLY 4 HA2 GLY 4 2.365 3.637 -0.187 26 HA3 GLY 4 HA1 GLY 4 1.264 4.969 -0.560 27 H ARG 5 HN ARG 5 -0.879 3.600 -1.655 28 HA ARG 5 HA ARG 5 -2.283 2.655 0.674 29 HB2 ARG 5 HB2 ARG 5 -2.762 2.482 -2.316 30 HB3 ARG 5 HB1 ARG 5 -3.962 2.001 -1.117 31 HG2 ARG 5 HG2 ARG 5 -2.779 4.657 -0.640 32 HG3 ARG 5 HG1 ARG 5 -3.715 4.539 -2.130 33 HD2 ARG 5 HD2 ARG 5 -5.697 3.937 -0.979 34 HD3 ARG 5 HD1 ARG 5 -4.807 3.494 0.491 35 HE ARG 5 HE ARG 5 -4.925 6.316 -0.510 36 HH11 ARG 5 HH11 ARG 5 -3.245 4.978 1.839 37 HH12 ARG 5 HH12 ARG 5 -4.101 5.648 3.187 38 HH21 ARG 5 HH21 ARG 5 -6.782 6.743 1.282 39 HH22 ARG 5 HH22 ARG 5 -6.102 6.647 2.872 40 H GLN 6 HN GLN 6 -0.665 1.028 -2.037 41 HA GLN 6 HA GLN 6 -1.471 -1.650 -1.416 42 HB2 GLN 6 HB2 GLN 6 -0.491 -0.844 -3.550 43 HB3 GLN 6 HB1 GLN 6 1.046 -0.564 -2.729 44 HG2 GLN 6 HG2 GLN 6 1.221 -2.948 -2.189 45 HG3 GLN 6 HG1 GLN 6 -0.349 -3.250 -2.933 46 HE21 GLN 6 HE21 GLN 6 0.625 -1.023 -5.014 47 HE22 GLN 6 HE22 GLN 6 1.553 -1.944 -6.095 48 H LEU 7 HN LEU 7 1.454 0.220 -0.519 49 HA LEU 7 HA LEU 7 2.717 -1.827 1.022 50 HB2 LEU 7 HB2 LEU 7 3.053 0.916 0.341 51 HB3 LEU 7 HB1 LEU 7 3.165 0.810 2.098 52 HG LEU 7 HG LEU 7 4.597 -1.369 0.792 53 HD11 LEU 7 HD11 LEU 7 4.911 1.353 -0.266 54 HD12 LEU 7 HD12 LEU 7 5.473 -0.181 -0.930 55 HD13 LEU 7 HD13 LEU 7 6.423 0.646 0.304 56 HD21 LEU 7 HD21 LEU 7 5.162 -1.005 3.022 57 HD22 LEU 7 HD22 LEU 7 5.071 0.750 2.865 58 HD23 LEU 7 HD23 LEU 7 6.455 -0.123 2.208 59 H GLU 8 HN GLU 8 0.464 0.783 1.984 60 HA GLU 8 HA GLU 8 0.366 0.101 4.773 61 HB2 GLU 8 HB2 GLU 8 -1.052 1.773 2.806 62 HB3 GLU 8 HB1 GLU 8 -2.096 1.191 4.102 63 HG2 GLU 8 HG2 GLU 8 -0.112 1.940 5.655 64 HG3 GLU 8 HG1 GLU 8 0.332 2.948 4.277 65 H GLU 9 HN GLU 9 -1.163 -1.152 1.900 66 HA GLU 9 HA GLU 9 -3.231 -2.696 3.256 67 HB2 GLU 9 HB2 GLU 9 -2.113 -2.271 0.537 68 HB3 GLU 9 HB1 GLU 9 -2.887 -3.833 0.803 69 HG2 GLU 9 HG2 GLU 9 -4.693 -2.160 1.981 70 HG3 GLU 9 HG1 GLU 9 -4.085 -1.135 0.679 71 H PHE 10 HN PHE 10 0.121 -3.141 2.393 72 HA PHE 10 HA PHE 10 0.022 -6.055 2.980 73 HB2 PHE 10 HB2 PHE 10 1.476 -4.312 1.277 74 HB3 PHE 10 HB1 PHE 10 2.637 -4.954 2.440 75 HD1 PHE 10 HD1 PHE 10 1.685 -7.620 3.031 76 HD2 PHE 10 HD2 PHE 10 1.702 -5.522 -0.717 77 HE1 PHE 10 HE1 PHE 10 1.709 -9.784 1.819 78 HE2 PHE 10 HE2 PHE 10 1.727 -7.687 -1.928 79 HZ PHE 10 HZ PHE 10 1.732 -9.817 -0.661 80 H LEU 11 HN LEU 11 0.523 -3.115 4.593 81 HA LEU 11 HA LEU 11 2.508 -4.151 6.526 82 HB2 LEU 11 HB2 LEU 11 1.688 -1.661 5.503 83 HB3 LEU 11 HB1 LEU 11 1.175 -1.654 7.189 84 HG LEU 11 HG LEU 11 3.401 -0.816 7.214 85 HD11 LEU 11 HD11 LEU 11 2.761 -2.914 8.705 86 HD12 LEU 11 HD12 LEU 11 4.412 -2.291 8.697 87 HD13 LEU 11 HD13 LEU 11 3.999 -3.708 7.731 88 HD21 LEU 11 HD21 LEU 11 3.919 -3.044 5.245 89 HD22 LEU 11 HD22 LEU 11 5.244 -2.280 6.124 90 HD23 LEU 11 HD23 LEU 11 4.223 -1.317 5.055 91 HN1 NH2 12 HN1 NH2 12 -0.796 -4.592 6.137 92 HN2 NH2 12 HN2 NH2 12 -1.254 -4.762 7.763 Start of MODEL 93 1 H1 ACE 1 HA2 ACE 1 1.052 7.203 -3.906 2 H2 ACE 1 HA3 ACE 1 -0.343 7.685 -2.940 3 H3 ACE 1 HA1 ACE 1 -0.416 7.772 -4.701 4 H LEU 2 HN LEU 2 -0.213 5.636 -5.861 5 HA LEU 2 HA LEU 2 -2.035 3.686 -4.750 6 HB2 LEU 2 HB2 LEU 2 -0.567 4.267 -7.209 7 HB3 LEU 2 HB1 LEU 2 -0.619 2.535 -6.873 8 HG LEU 2 HG LEU 2 -2.578 3.185 -8.195 9 HD11 LEU 2 HD11 LEU 2 -3.618 1.581 -7.005 10 HD12 LEU 2 HD12 LEU 2 -4.172 2.823 -5.883 11 HD13 LEU 2 HD13 LEU 2 -2.658 1.971 -5.578 12 HD21 LEU 2 HD21 LEU 2 -4.214 4.668 -6.589 13 HD22 LEU 2 HD22 LEU 2 -3.191 5.358 -7.850 14 HD23 LEU 2 HD23 LEU 2 -2.641 5.347 -6.173 15 H VAL 3 HN VAL 3 1.487 3.820 -5.206 16 HA VAL 3 HA VAL 3 2.044 1.168 -4.227 17 HB VAL 3 HB VAL 3 3.554 3.755 -4.588 18 HG11 VAL 3 HG11 VAL 3 5.599 2.150 -4.110 19 HG12 VAL 3 HG12 VAL 3 4.421 1.280 -3.127 20 HG13 VAL 3 HG13 VAL 3 4.787 2.969 -2.775 21 HG21 VAL 3 HG21 VAL 3 4.398 1.179 -5.796 22 HG22 VAL 3 HG22 VAL 3 4.292 2.782 -6.523 23 HG23 VAL 3 HG23 VAL 3 2.838 1.801 -6.333 24 H GLY 4 HN GLY 4 1.359 4.235 -2.717 25 HA2 GLY 4 HA2 GLY 4 2.367 3.502 -0.081 26 HA3 GLY 4 HA1 GLY 4 1.336 4.891 -0.446 27 H ARG 5 HN ARG 5 -0.829 3.628 -1.658 28 HA ARG 5 HA ARG 5 -2.360 2.713 0.588 29 HB2 ARG 5 HB2 ARG 5 -3.581 3.648 -1.178 30 HB3 ARG 5 HB1 ARG 5 -2.636 2.809 -2.406 31 HG2 ARG 5 HG2 ARG 5 -3.692 0.670 -1.755 32 HG3 ARG 5 HG1 ARG 5 -4.642 1.514 -0.530 33 HD2 ARG 5 HD2 ARG 5 -5.983 2.587 -2.116 34 HD3 ARG 5 HD1 ARG 5 -4.753 2.456 -3.391 35 HE ARG 5 HE ARG 5 -5.293 0.080 -3.596 36 HH11 ARG 5 HH11 ARG 5 -7.793 2.085 -2.770 37 HH12 ARG 5 HH12 ARG 5 -8.831 0.857 -2.124 38 HH21 ARG 5 HH21 ARG 5 -6.388 -1.605 -2.178 39 HH22 ARG 5 HH22 ARG 5 -8.035 -1.234 -1.794 40 H GLN 6 HN GLN 6 -0.778 0.976 -2.100 41 HA GLN 6 HA GLN 6 -1.616 -1.665 -1.380 42 HB2 GLN 6 HB2 GLN 6 0.288 -0.301 -3.140 43 HB3 GLN 6 HB1 GLN 6 0.897 -1.854 -2.569 44 HG2 GLN 6 HG2 GLN 6 -1.587 -2.628 -3.179 45 HG3 GLN 6 HG1 GLN 6 -1.468 -1.264 -4.291 46 HE21 GLN 6 HE21 GLN 6 -1.397 -4.297 -4.789 47 HE22 GLN 6 HE22 GLN 6 0.017 -4.534 -5.699 48 H LEU 7 HN LEU 7 1.479 0.036 -0.730 49 HA LEU 7 HA LEU 7 2.728 -1.889 0.884 50 HB2 LEU 7 HB2 LEU 7 2.863 0.960 0.338 51 HB3 LEU 7 HB1 LEU 7 3.253 0.633 2.028 52 HG LEU 7 HG LEU 7 5.307 0.489 0.770 53 HD11 LEU 7 HD11 LEU 7 4.896 -2.404 0.884 54 HD12 LEU 7 HD12 LEU 7 4.281 -1.582 2.318 55 HD13 LEU 7 HD13 LEU 7 5.969 -1.387 1.844 56 HD21 LEU 7 HD21 LEU 7 4.168 -1.707 -0.941 57 HD22 LEU 7 HD22 LEU 7 5.553 -0.661 -1.254 58 HD23 LEU 7 HD23 LEU 7 3.915 -0.023 -1.399 59 H GLU 8 HN GLU 8 0.485 0.702 1.919 60 HA GLU 8 HA GLU 8 0.438 -0.044 4.692 61 HB2 GLU 8 HB2 GLU 8 -0.785 1.834 2.880 62 HB3 GLU 8 HB1 GLU 8 -2.042 1.109 3.883 63 HG2 GLU 8 HG2 GLU 8 -0.771 1.676 5.911 64 HG3 GLU 8 HG1 GLU 8 0.510 2.378 4.923 65 H GLU 9 HN GLU 9 -1.144 -1.237 1.826 66 HA GLU 9 HA GLU 9 -3.270 -2.697 3.157 67 HB2 GLU 9 HB2 GLU 9 -2.631 -1.966 0.600 68 HB3 GLU 9 HB1 GLU 9 -2.155 -3.664 0.582 69 HG2 GLU 9 HG2 GLU 9 -4.629 -3.615 1.913 70 HG3 GLU 9 HG1 GLU 9 -4.818 -2.513 0.548 71 H PHE 10 HN PHE 10 0.090 -3.296 2.346 72 HA PHE 10 HA PHE 10 -0.107 -6.125 3.268 73 HB2 PHE 10 HB2 PHE 10 2.265 -4.586 2.165 74 HB3 PHE 10 HB1 PHE 10 2.069 -6.337 2.238 75 HD1 PHE 10 HD1 PHE 10 -0.891 -6.381 1.429 76 HD2 PHE 10 HD2 PHE 10 2.530 -4.375 -0.223 77 HE1 PHE 10 HE1 PHE 10 -1.979 -6.360 -0.799 78 HE2 PHE 10 HE2 PHE 10 1.442 -4.352 -2.450 79 HZ PHE 10 HZ PHE 10 -0.813 -5.347 -2.738 80 H LEU 11 HN LEU 11 0.564 -3.020 4.444 81 HA LEU 11 HA LEU 11 1.769 -2.219 6.333 82 HB2 LEU 11 HB2 LEU 11 -0.283 -3.969 6.868 83 HB3 LEU 11 HB1 LEU 11 1.043 -4.668 7.799 84 HG LEU 11 HG LEU 11 -0.059 -3.082 9.232 85 HD11 LEU 11 HD11 LEU 11 2.351 -1.637 8.109 86 HD12 LEU 11 HD12 LEU 11 2.487 -3.089 9.102 87 HD13 LEU 11 HD13 LEU 11 1.765 -1.626 9.773 88 HD21 LEU 11 HD21 LEU 11 -0.973 -1.126 8.510 89 HD22 LEU 11 HD22 LEU 11 -0.761 -1.810 6.899 90 HD23 LEU 11 HD23 LEU 11 0.450 -0.711 7.555 91 HN1 NH2 12 HN1 NH2 12 3.798 -3.180 4.822 92 HN2 NH2 12 HN2 NH2 12 4.835 -4.196 5.698 Start of MODEL 94 1 H1 ACE 1 HA2 ACE 1 1.030 7.083 -4.255 2 H2 ACE 1 HA3 ACE 1 -0.332 7.627 -3.273 3 H3 ACE 1 HA1 ACE 1 -0.457 7.626 -5.032 4 H LEU 2 HN LEU 2 -0.367 5.454 -6.102 5 HA LEU 2 HA LEU 2 -2.126 3.577 -4.792 6 HB2 LEU 2 HB2 LEU 2 -0.653 3.886 -7.354 7 HB3 LEU 2 HB1 LEU 2 -1.070 2.231 -6.910 8 HG LEU 2 HG LEU 2 -2.846 3.336 -8.275 9 HD11 LEU 2 HD11 LEU 2 -4.397 2.120 -7.159 10 HD12 LEU 2 HD12 LEU 2 -4.233 3.101 -5.702 11 HD13 LEU 2 HD13 LEU 2 -3.112 1.773 -6.002 12 HD21 LEU 2 HD21 LEU 2 -3.311 5.067 -5.835 13 HD22 LEU 2 HD22 LEU 2 -4.077 5.198 -7.419 14 HD23 LEU 2 HD23 LEU 2 -2.377 5.625 -7.223 15 H VAL 3 HN VAL 3 1.359 3.798 -5.250 16 HA VAL 3 HA VAL 3 1.949 1.124 -4.268 17 HB VAL 3 HB VAL 3 3.674 3.620 -4.395 18 HG11 VAL 3 HG11 VAL 3 4.298 0.653 -4.424 19 HG12 VAL 3 HG12 VAL 3 4.718 1.808 -3.159 20 HG13 VAL 3 HG13 VAL 3 5.484 1.919 -4.744 21 HG21 VAL 3 HG21 VAL 3 2.347 2.821 -6.526 22 HG22 VAL 3 HG22 VAL 3 3.544 1.527 -6.550 23 HG23 VAL 3 HG23 VAL 3 4.062 3.208 -6.665 24 H GLY 4 HN GLY 4 1.395 4.279 -2.851 25 HA2 GLY 4 HA2 GLY 4 2.558 3.649 -0.256 26 HA3 GLY 4 HA1 GLY 4 1.504 5.022 -0.612 27 H ARG 5 HN ARG 5 -0.755 3.820 -1.577 28 HA ARG 5 HA ARG 5 -2.103 2.919 0.789 29 HB2 ARG 5 HB2 ARG 5 -2.814 3.851 -1.656 30 HB3 ARG 5 HB1 ARG 5 -3.101 2.130 -1.908 31 HG2 ARG 5 HG2 ARG 5 -4.891 2.098 -0.508 32 HG3 ARG 5 HG1 ARG 5 -4.107 3.156 0.665 33 HD2 ARG 5 HD2 ARG 5 -4.491 5.033 -1.114 34 HD3 ARG 5 HD1 ARG 5 -5.694 3.914 -1.784 35 HE ARG 5 HE ARG 5 -5.909 4.208 1.111 36 HH11 ARG 5 HH21 ARG 5 -7.784 4.101 -1.536 37 HH12 ARG 5 HH22 ARG 5 -8.767 5.480 -1.180 38 HH21 ARG 5 HH11 ARG 5 -6.736 6.599 1.397 39 HH22 ARG 5 HH12 ARG 5 -8.175 6.894 0.479 40 H GLN 6 HN GLN 6 -0.678 1.204 -1.984 41 HA GLN 6 HA GLN 6 -1.485 -1.444 -1.354 42 HB2 GLN 6 HB2 GLN 6 0.015 -0.164 -3.259 43 HB3 GLN 6 HB1 GLN 6 1.267 -1.030 -2.370 44 HG2 GLN 6 HG2 GLN 6 0.518 -3.079 -3.047 45 HG3 GLN 6 HG1 GLN 6 -1.176 -2.591 -2.983 46 HE21 GLN 6 HE21 GLN 6 1.760 -2.441 -5.011 47 HE22 GLN 6 HE22 GLN 6 0.941 -2.084 -6.454 48 H LEU 7 HN LEU 7 1.511 0.306 -0.428 49 HA LEU 7 HA LEU 7 2.669 -1.685 1.208 50 HB2 LEU 7 HB2 LEU 7 3.258 0.844 0.434 51 HB3 LEU 7 HB1 LEU 7 2.775 1.153 2.101 52 HG LEU 7 HG LEU 7 5.009 -0.615 1.100 53 HD11 LEU 7 HD11 LEU 7 4.739 1.966 2.423 54 HD12 LEU 7 HD12 LEU 7 6.159 1.241 1.669 55 HD13 LEU 7 HD13 LEU 7 5.765 0.866 3.347 56 HD21 LEU 7 HD21 LEU 7 4.029 -2.045 2.699 57 HD22 LEU 7 HD22 LEU 7 3.515 -0.702 3.720 58 HD23 LEU 7 HD23 LEU 7 5.220 -1.149 3.643 59 H GLU 8 HN GLU 8 0.256 0.806 2.023 60 HA GLU 8 HA GLU 8 0.070 0.231 4.825 61 HB2 GLU 8 HB2 GLU 8 -0.798 2.197 3.340 62 HB3 GLU 8 HB1 GLU 8 -2.204 1.165 3.071 63 HG2 GLU 8 HG2 GLU 8 -2.620 1.039 5.471 64 HG3 GLU 8 HG1 GLU 8 -1.154 1.964 5.801 65 H GLU 9 HN GLU 9 -1.263 -1.266 1.962 66 HA GLU 9 HA GLU 9 -3.183 -2.911 3.501 67 HB2 GLU 9 HB2 GLU 9 -3.121 -1.887 0.974 68 HB3 GLU 9 HB1 GLU 9 -2.524 -3.520 0.670 69 HG2 GLU 9 HG2 GLU 9 -4.873 -3.318 2.473 70 HG3 GLU 9 HG1 GLU 9 -5.164 -2.908 0.781 71 H PHE 10 HN PHE 10 0.094 -3.026 2.502 72 HA PHE 10 HA PHE 10 0.252 -5.988 2.589 73 HB2 PHE 10 HB2 PHE 10 1.627 -3.828 1.340 74 HB3 PHE 10 HB1 PHE 10 2.779 -4.614 2.419 75 HD1 PHE 10 HD1 PHE 10 -0.104 -6.000 0.471 76 HD2 PHE 10 HD2 PHE 10 4.145 -5.990 1.101 77 HE1 PHE 10 HE1 PHE 10 0.140 -7.866 -1.142 78 HE2 PHE 10 HE2 PHE 10 4.390 -7.856 -0.513 79 HZ PHE 10 HZ PHE 10 2.387 -8.795 -1.636 80 H LEU 11 HN LEU 11 0.676 -3.235 4.641 81 HA LEU 11 HA LEU 11 2.582 -4.470 6.486 82 HB2 LEU 11 HB2 LEU 11 1.869 -1.950 5.916 83 HB3 LEU 11 HB1 LEU 11 0.761 -2.230 7.260 84 HG LEU 11 HG LEU 11 3.717 -2.843 7.439 85 HD11 LEU 11 HD11 LEU 11 2.218 -0.306 8.144 86 HD12 LEU 11 HD12 LEU 11 3.552 -0.472 7.001 87 HD13 LEU 11 HD13 LEU 11 3.839 -0.680 8.729 88 HD21 LEU 11 HD21 LEU 11 3.095 -2.500 9.921 89 HD22 LEU 11 HD22 LEU 11 2.507 -3.970 9.144 90 HD23 LEU 11 HD23 LEU 11 1.417 -2.605 9.384 91 HN1 NH2 12 HN1 NH2 12 -0.980 -3.933 6.487 92 HN2 NH2 12 HN2 NH2 12 -1.305 -5.007 7.760 Start of MODEL 95 1 H1 ACE 1 HA2 ACE 1 0.631 7.222 -3.423 2 H2 ACE 1 HA3 ACE 1 -1.063 7.689 -3.573 3 H3 ACE 1 HA1 ACE 1 -0.076 7.478 -5.019 4 H LEU 2 HN LEU 2 -0.135 5.489 -5.985 5 HA LEU 2 HA LEU 2 -1.875 3.414 -4.968 6 HB2 LEU 2 HB2 LEU 2 0.130 3.658 -7.225 7 HB3 LEU 2 HB1 LEU 2 -0.819 2.193 -6.968 8 HG LEU 2 HG LEU 2 -2.176 4.877 -7.116 9 HD11 LEU 2 HD11 LEU 2 -1.312 5.057 -9.223 10 HD12 LEU 2 HD12 LEU 2 -2.552 3.865 -9.610 11 HD13 LEU 2 HD13 LEU 2 -0.894 3.346 -9.306 12 HD21 LEU 2 HD21 LEU 2 -2.906 1.993 -7.216 13 HD22 LEU 2 HD22 LEU 2 -3.824 3.072 -8.266 14 HD23 LEU 2 HD23 LEU 2 -3.790 3.353 -6.525 15 H VAL 3 HN VAL 3 1.634 3.902 -5.062 16 HA VAL 3 HA VAL 3 2.345 1.281 -4.061 17 HB VAL 3 HB VAL 3 3.720 3.989 -4.041 18 HG11 VAL 3 HG11 VAL 3 5.494 1.708 -4.019 19 HG12 VAL 3 HG12 VAL 3 4.418 1.647 -2.623 20 HG13 VAL 3 HG13 VAL 3 5.427 3.067 -2.897 21 HG21 VAL 3 HG21 VAL 3 5.018 2.851 -5.929 22 HG22 VAL 3 HG22 VAL 3 3.342 3.266 -6.292 23 HG23 VAL 3 HG23 VAL 3 3.772 1.602 -5.902 24 H GLY 4 HN GLY 4 1.268 4.272 -2.604 25 HA2 GLY 4 HA2 GLY 4 2.129 3.588 0.102 26 HA3 GLY 4 HA1 GLY 4 1.046 4.913 -0.339 27 H ARG 5 HN ARG 5 -0.989 3.645 -1.643 28 HA ARG 5 HA ARG 5 -2.643 2.622 0.418 29 HB2 ARG 5 HB2 ARG 5 -2.595 2.788 -2.538 30 HB3 ARG 5 HB1 ARG 5 -3.644 1.529 -1.888 31 HG2 ARG 5 HG2 ARG 5 -4.448 3.439 -0.267 32 HG3 ARG 5 HG1 ARG 5 -3.805 4.502 -1.519 33 HD2 ARG 5 HD2 ARG 5 -5.184 2.936 -3.145 34 HD3 ARG 5 HD1 ARG 5 -6.113 2.587 -1.673 35 HE ARG 5 HE ARG 5 -5.666 5.412 -1.869 36 HH11 ARG 5 HH21 ARG 5 -6.567 4.390 -4.663 37 HH12 ARG 5 HH22 ARG 5 -8.270 4.687 -4.559 38 HH21 ARG 5 HH11 ARG 5 -8.253 5.129 -1.121 39 HH22 ARG 5 HH12 ARG 5 -9.223 5.108 -2.555 40 H GLN 6 HN GLN 6 -0.801 0.872 -2.093 41 HA GLN 6 HA GLN 6 -1.485 -1.774 -1.250 42 HB2 GLN 6 HB2 GLN 6 -0.550 -1.221 -3.437 43 HB3 GLN 6 HB1 GLN 6 0.928 -0.619 -2.684 44 HG2 GLN 6 HG2 GLN 6 0.634 -3.189 -1.636 45 HG3 GLN 6 HG1 GLN 6 0.177 -3.360 -3.331 46 HE21 GLN 6 HE21 GLN 6 2.492 -4.633 -2.793 47 HE22 GLN 6 HE22 GLN 6 3.846 -3.746 -3.302 48 H LEU 7 HN LEU 7 1.617 -0.018 -0.731 49 HA LEU 7 HA LEU 7 2.864 -1.803 1.011 50 HB2 LEU 7 HB2 LEU 7 2.858 1.110 0.493 51 HB3 LEU 7 HB1 LEU 7 3.536 0.638 2.051 52 HG LEU 7 HG LEU 7 4.355 -0.747 -0.503 53 HD11 LEU 7 HD11 LEU 7 4.851 1.985 0.203 54 HD12 LEU 7 HD12 LEU 7 5.495 1.077 -1.165 55 HD13 LEU 7 HD13 LEU 7 6.359 1.088 0.373 56 HD21 LEU 7 HD21 LEU 7 5.622 -1.939 0.929 57 HD22 LEU 7 HD22 LEU 7 4.925 -1.044 2.279 58 HD23 LEU 7 HD23 LEU 7 6.392 -0.457 1.494 59 H GLU 8 HN GLU 8 0.716 0.888 1.990 60 HA GLU 8 HA GLU 8 0.662 0.168 4.775 61 HB2 GLU 8 HB2 GLU 8 -1.160 1.798 2.974 62 HB3 GLU 8 HB1 GLU 8 -1.316 1.750 4.731 63 HG2 GLU 8 HG2 GLU 8 1.406 2.312 3.697 64 HG3 GLU 8 HG1 GLU 8 0.206 3.578 3.430 65 H GLU 9 HN GLU 9 -0.975 -1.017 1.969 66 HA GLU 9 HA GLU 9 -3.193 -2.226 3.488 67 HB2 GLU 9 HB2 GLU 9 -2.277 -1.972 0.651 68 HB3 GLU 9 HB1 GLU 9 -3.374 -3.297 1.041 69 HG2 GLU 9 HG2 GLU 9 -3.890 -0.398 1.757 70 HG3 GLU 9 HG1 GLU 9 -4.561 -1.203 0.340 71 H PHE 10 HN PHE 10 0.003 -3.065 2.416 72 HA PHE 10 HA PHE 10 -0.499 -5.963 2.940 73 HB2 PHE 10 HB2 PHE 10 1.126 -4.393 1.153 74 HB3 PHE 10 HB1 PHE 10 2.172 -5.433 2.121 75 HD1 PHE 10 HD2 PHE 10 -0.965 -5.498 0.080 76 HD2 PHE 10 HD1 PHE 10 2.389 -7.716 1.592 77 HE1 PHE 10 HE2 PHE 10 -1.647 -7.455 -1.283 78 HE2 PHE 10 HE1 PHE 10 1.707 -9.673 0.229 79 HZ PHE 10 HZ PHE 10 -0.311 -9.543 -1.207 80 H LEU 11 HN LEU 11 0.634 -3.164 4.488 81 HA LEU 11 HA LEU 11 2.638 -4.541 6.176 82 HB2 LEU 11 HB2 LEU 11 1.609 -1.777 5.696 83 HB3 LEU 11 HB1 LEU 11 2.348 -2.101 7.265 84 HG LEU 11 HG LEU 11 3.618 -2.563 4.550 85 HD11 LEU 11 HD11 LEU 11 4.065 -0.574 6.786 86 HD12 LEU 11 HD12 LEU 11 3.707 -0.238 5.091 87 HD13 LEU 11 HD13 LEU 11 5.282 -0.890 5.548 88 HD21 LEU 11 HD21 LEU 11 4.818 -4.146 5.642 89 HD22 LEU 11 HD22 LEU 11 4.171 -3.660 7.210 90 HD23 LEU 11 HD23 LEU 11 5.559 -2.813 6.527 91 HN1 NH2 12 HN1 NH2 12 -0.534 -2.890 6.729 92 HN2 NH2 12 HN2 NH2 12 -0.890 -3.719 8.167 Start of MODEL 96 1 H1 ACE 1 HA2 ACE 1 -0.917 7.780 -4.574 2 H2 ACE 1 HA3 ACE 1 0.761 7.237 -4.568 3 H3 ACE 1 HA1 ACE 1 -0.069 7.549 -3.045 4 H LEU 2 HN LEU 2 -0.259 5.457 -5.940 5 HA LEU 2 HA LEU 2 -1.992 3.515 -4.643 6 HB2 LEU 2 HB2 LEU 2 -1.219 4.155 -7.209 7 HB3 LEU 2 HB1 LEU 2 -0.335 2.656 -6.923 8 HG LEU 2 HG LEU 2 -3.243 2.851 -6.185 9 HD11 LEU 2 HD11 LEU 2 -3.442 1.648 -8.555 10 HD12 LEU 2 HD12 LEU 2 -2.037 2.652 -8.913 11 HD13 LEU 2 HD13 LEU 2 -3.552 3.401 -8.409 12 HD21 LEU 2 HD21 LEU 2 -1.806 0.927 -5.458 13 HD22 LEU 2 HD22 LEU 2 -1.510 0.558 -7.157 14 HD23 LEU 2 HD23 LEU 2 -3.142 0.437 -6.499 15 H VAL 3 HN VAL 3 1.505 3.809 -5.203 16 HA VAL 3 HA VAL 3 2.216 1.183 -4.261 17 HB VAL 3 HB VAL 3 3.736 2.528 -5.578 18 HG11 VAL 3 HG11 VAL 3 3.111 4.576 -3.492 19 HG12 VAL 3 HG12 VAL 3 3.238 4.761 -5.241 20 HG13 VAL 3 HG13 VAL 3 4.698 4.625 -4.260 21 HG21 VAL 3 HG21 VAL 3 5.591 2.894 -3.634 22 HG22 VAL 3 HG22 VAL 3 5.197 1.310 -4.302 23 HG23 VAL 3 HG23 VAL 3 4.467 1.834 -2.785 24 H GLY 4 HN GLY 4 1.470 4.226 -2.702 25 HA2 GLY 4 HA2 GLY 4 2.473 3.428 -0.075 26 HA3 GLY 4 HA1 GLY 4 1.480 4.851 -0.419 27 H ARG 5 HN ARG 5 -0.743 3.789 -1.593 28 HA ARG 5 HA ARG 5 -2.342 2.867 0.554 29 HB2 ARG 5 HB2 ARG 5 -2.623 3.607 -2.106 30 HB3 ARG 5 HB1 ARG 5 -3.089 1.907 -2.127 31 HG2 ARG 5 HG2 ARG 5 -4.669 2.347 -0.252 32 HG3 ARG 5 HG1 ARG 5 -4.248 4.059 -0.333 33 HD2 ARG 5 HD2 ARG 5 -4.859 3.349 -2.987 34 HD3 ARG 5 HD1 ARG 5 -6.113 2.579 -1.995 35 HE ARG 5 HE ARG 5 -5.442 5.495 -1.878 36 HH11 ARG 5 HH21 ARG 5 -6.913 3.643 0.278 37 HH12 ARG 5 HH22 ARG 5 -8.530 4.216 0.046 38 HH21 ARG 5 HH11 ARG 5 -7.798 5.885 -2.902 39 HH22 ARG 5 HH12 ARG 5 -9.030 5.487 -1.752 40 H GLN 6 HN GLN 6 -0.847 1.013 -2.116 41 HA GLN 6 HA GLN 6 -1.632 -1.592 -1.283 42 HB2 GLN 6 HB2 GLN 6 0.470 -0.323 -2.981 43 HB3 GLN 6 HB1 GLN 6 0.721 -2.012 -2.535 44 HG2 GLN 6 HG2 GLN 6 -2.025 -1.658 -3.293 45 HG3 GLN 6 HG1 GLN 6 -0.994 -0.990 -4.559 46 HE21 GLN 6 HE21 GLN 6 -0.845 -2.621 -6.122 47 HE22 GLN 6 HE22 GLN 6 -0.442 -4.236 -5.792 48 H LEU 7 HN LEU 7 1.414 0.195 -0.630 49 HA LEU 7 HA LEU 7 2.694 -1.710 1.007 50 HB2 LEU 7 HB2 LEU 7 3.295 0.713 0.101 51 HB3 LEU 7 HB1 LEU 7 2.718 1.216 1.687 52 HG LEU 7 HG LEU 7 5.054 -0.568 1.016 53 HD11 LEU 7 HD11 LEU 7 4.555 2.003 2.477 54 HD12 LEU 7 HD12 LEU 7 5.812 1.612 1.303 55 HD13 LEU 7 HD13 LEU 7 5.928 1.005 2.955 56 HD21 LEU 7 HD21 LEU 7 3.693 -1.768 2.700 57 HD22 LEU 7 HD22 LEU 7 3.664 -0.320 3.707 58 HD23 LEU 7 HD23 LEU 7 5.187 -1.160 3.415 59 H GLU 8 HN GLU 8 0.335 0.806 1.916 60 HA GLU 8 HA GLU 8 0.280 0.198 4.726 61 HB2 GLU 8 HB2 GLU 8 -1.402 1.660 2.713 62 HB3 GLU 8 HB1 GLU 8 -2.077 1.364 4.316 63 HG2 GLU 8 HG2 GLU 8 0.378 2.257 5.020 64 HG3 GLU 8 HG1 GLU 8 0.163 3.139 3.507 65 H GLU 9 HN GLU 9 -1.194 -1.218 1.904 66 HA GLU 9 HA GLU 9 -3.220 -2.721 3.423 67 HB2 GLU 9 HB2 GLU 9 -2.383 -2.256 0.613 68 HB3 GLU 9 HB1 GLU 9 -3.113 -3.830 0.935 69 HG2 GLU 9 HG2 GLU 9 -4.936 -2.399 0.387 70 HG3 GLU 9 HG1 GLU 9 -4.974 -2.547 2.145 71 H PHE 10 HN PHE 10 0.080 -3.113 2.438 72 HA PHE 10 HA PHE 10 -0.004 -6.059 2.871 73 HB2 PHE 10 HB2 PHE 10 1.627 -4.094 1.426 74 HB3 PHE 10 HB1 PHE 10 2.603 -5.269 2.307 75 HD1 PHE 10 HD2 PHE 10 2.427 -7.679 1.817 76 HD2 PHE 10 HD1 PHE 10 0.191 -4.769 -0.415 77 HE1 PHE 10 HE2 PHE 10 1.947 -9.381 0.078 78 HE2 PHE 10 HE1 PHE 10 -0.288 -6.470 -2.154 79 HZ PHE 10 HZ PHE 10 0.592 -8.777 -1.908 80 H LEU 11 HN LEU 11 0.645 -3.147 4.547 81 HA LEU 11 HA LEU 11 2.766 -3.866 6.302 82 HB2 LEU 11 HB2 LEU 11 1.069 -1.742 5.884 83 HB3 LEU 11 HB1 LEU 11 0.514 -2.339 7.448 84 HG LEU 11 HG LEU 11 2.259 -0.707 7.843 85 HD11 LEU 11 HD11 LEU 11 2.230 -2.787 9.238 86 HD12 LEU 11 HD12 LEU 11 3.832 -2.057 9.113 87 HD13 LEU 11 HD13 LEU 11 3.434 -3.483 8.154 88 HD21 LEU 11 HD21 LEU 11 3.693 -2.312 5.741 89 HD22 LEU 11 HD22 LEU 11 4.616 -1.394 6.929 90 HD23 LEU 11 HD23 LEU 11 3.491 -0.564 5.855 91 HN1 NH2 12 HN1 NH2 12 2.816 -5.480 7.898 92 HN2 NH2 12 HN2 NH2 12 1.452 -6.192 8.614 Start of MODEL 97 1 H1 ACE 1 HA2 ACE 1 0.732 7.388 -2.908 2 H2 ACE 1 HA3 ACE 1 -0.736 8.047 -3.628 3 H3 ACE 1 HA1 ACE 1 0.606 7.553 -4.660 4 H LEU 2 HN LEU 2 -0.306 5.869 -5.817 5 HA LEU 2 HA LEU 2 -2.138 3.934 -4.709 6 HB2 LEU 2 HB2 LEU 2 -0.456 4.244 -7.186 7 HB3 LEU 2 HB1 LEU 2 -1.283 2.714 -6.886 8 HG LEU 2 HG LEU 2 -3.070 4.942 -6.397 9 HD11 LEU 2 HD11 LEU 2 -2.366 4.748 -9.292 10 HD12 LEU 2 HD12 LEU 2 -1.316 5.723 -8.264 11 HD13 LEU 2 HD13 LEU 2 -3.033 6.108 -8.388 12 HD21 LEU 2 HD21 LEU 2 -3.991 3.528 -8.588 13 HD22 LEU 2 HD22 LEU 2 -4.302 3.103 -6.904 14 HD23 LEU 2 HD23 LEU 2 -2.967 2.345 -7.772 15 H VAL 3 HN VAL 3 1.363 4.021 -5.218 16 HA VAL 3 HA VAL 3 1.903 1.297 -4.442 17 HB VAL 3 HB VAL 3 4.199 2.123 -4.330 18 HG11 VAL 3 HG11 VAL 3 4.368 2.746 -6.547 19 HG12 VAL 3 HG12 VAL 3 3.062 3.925 -6.422 20 HG13 VAL 3 HG13 VAL 3 2.689 2.205 -6.541 21 HG21 VAL 3 HG21 VAL 3 2.967 4.899 -4.363 22 HG22 VAL 3 HG22 VAL 3 4.690 4.522 -4.311 23 HG23 VAL 3 HG23 VAL 3 3.657 4.127 -2.936 24 H GLY 4 HN GLY 4 1.346 4.294 -2.721 25 HA2 GLY 4 HA2 GLY 4 2.317 3.386 -0.141 26 HA3 GLY 4 HA1 GLY 4 1.278 4.789 -0.420 27 H ARG 5 HN ARG 5 -0.862 3.587 -1.729 28 HA ARG 5 HA ARG 5 -2.459 2.580 0.412 29 HB2 ARG 5 HB2 ARG 5 -2.679 3.284 -2.328 30 HB3 ARG 5 HB1 ARG 5 -3.305 1.640 -2.191 31 HG2 ARG 5 HG2 ARG 5 -5.206 2.432 -1.293 32 HG3 ARG 5 HG1 ARG 5 -4.286 3.144 0.034 33 HD2 ARG 5 HD2 ARG 5 -4.109 5.232 -1.037 34 HD3 ARG 5 HD1 ARG 5 -4.411 4.537 -2.642 35 HE ARG 5 HE ARG 5 -6.461 5.234 -0.666 36 HH11 ARG 5 HH11 ARG 5 -5.931 4.694 -3.881 37 HH12 ARG 5 HH12 ARG 5 -7.397 3.824 -4.184 38 HH21 ARG 5 HH21 ARG 5 -8.220 3.510 -0.832 39 HH22 ARG 5 HH22 ARG 5 -8.691 3.154 -2.460 40 H GLN 6 HN GLN 6 -0.735 0.903 -2.223 41 HA GLN 6 HA GLN 6 -1.532 -1.764 -1.590 42 HB2 GLN 6 HB2 GLN 6 0.497 -0.327 -3.177 43 HB3 GLN 6 HB1 GLN 6 0.993 -1.945 -2.680 44 HG2 GLN 6 HG2 GLN 6 -1.729 -1.463 -3.888 45 HG3 GLN 6 HG1 GLN 6 -0.312 -1.710 -4.910 46 HE21 GLN 6 HE21 GLN 6 -2.832 -3.401 -3.594 47 HE22 GLN 6 HE22 GLN 6 -2.107 -4.928 -3.438 48 H LEU 7 HN LEU 7 1.649 -0.238 -0.902 49 HA LEU 7 HA LEU 7 2.638 -2.219 0.832 50 HB2 LEU 7 HB2 LEU 7 3.189 0.513 0.067 51 HB3 LEU 7 HB1 LEU 7 3.489 0.305 1.793 52 HG LEU 7 HG LEU 7 4.569 -1.999 0.696 53 HD11 LEU 7 HD11 LEU 7 5.360 -1.629 -1.388 54 HD12 LEU 7 HD12 LEU 7 5.940 -0.020 -0.957 55 HD13 LEU 7 HD13 LEU 7 4.263 -0.250 -1.449 56 HD21 LEU 7 HD21 LEU 7 6.734 -0.937 1.235 57 HD22 LEU 7 HD22 LEU 7 5.537 -0.591 2.483 58 HD23 LEU 7 HD23 LEU 7 5.946 0.640 1.289 59 H GLU 8 HN GLU 8 0.626 0.625 1.634 60 HA GLU 8 HA GLU 8 0.554 0.263 4.459 61 HB2 GLU 8 HB2 GLU 8 -0.338 2.132 2.808 62 HB3 GLU 8 HB1 GLU 8 -1.827 1.188 2.869 63 HG2 GLU 8 HG2 GLU 8 -2.233 1.720 5.057 64 HG3 GLU 8 HG1 GLU 8 -0.520 1.735 5.477 65 H GLU 9 HN GLU 9 -1.147 -1.261 1.794 66 HA GLU 9 HA GLU 9 -3.098 -2.682 3.437 67 HB2 GLU 9 HB2 GLU 9 -2.681 -2.128 0.755 68 HB3 GLU 9 HB1 GLU 9 -2.295 -3.846 0.850 69 HG2 GLU 9 HG2 GLU 9 -4.872 -2.487 1.669 70 HG3 GLU 9 HG1 GLU 9 -4.648 -3.707 0.416 71 H PHE 10 HN PHE 10 0.201 -3.173 2.406 72 HA PHE 10 HA PHE 10 0.306 -6.026 3.057 73 HB2 PHE 10 HB2 PHE 10 1.833 -5.360 1.412 74 HB3 PHE 10 HB1 PHE 10 2.174 -3.827 2.211 75 HD1 PHE 10 HD2 PHE 10 2.575 -7.523 2.694 76 HD2 PHE 10 HD1 PHE 10 4.114 -3.595 3.501 77 HE1 PHE 10 HE2 PHE 10 4.566 -8.527 3.781 78 HE2 PHE 10 HE1 PHE 10 6.103 -4.598 4.589 79 HZ PHE 10 HZ PHE 10 6.329 -7.064 4.731 80 H LEU 11 HN LEU 11 0.643 -3.022 4.744 81 HA LEU 11 HA LEU 11 2.251 -2.988 6.817 82 HB2 LEU 11 HB2 LEU 11 -0.040 -1.865 6.517 83 HB3 LEU 11 HB1 LEU 11 -0.698 -3.229 7.422 84 HG LEU 11 HG LEU 11 1.620 -1.604 8.472 85 HD11 LEU 11 HD11 LEU 11 0.149 0.130 8.580 86 HD12 LEU 11 HD12 LEU 11 -0.540 -0.773 9.930 87 HD13 LEU 11 HD13 LEU 11 -1.249 -0.914 8.320 88 HD21 LEU 11 HD21 LEU 11 1.329 -3.707 9.592 89 HD22 LEU 11 HD22 LEU 11 -0.422 -3.504 9.654 90 HD23 LEU 11 HD23 LEU 11 0.620 -2.484 10.647 91 HN1 NH2 12 HN1 NH2 12 3.199 -4.477 8.229 92 HN2 NH2 12 HN2 NH2 12 2.488 -5.930 8.745 Start of MODEL 98 1 H1 ACE 1 HA2 ACE 1 0.374 7.206 -2.993 2 H2 ACE 1 HA3 ACE 1 -1.222 7.725 -3.537 3 H3 ACE 1 HA1 ACE 1 0.072 7.479 -4.709 4 H LEU 2 HN LEU 2 -0.069 5.577 -5.794 5 HA LEU 2 HA LEU 2 -1.908 3.482 -4.950 6 HB2 LEU 2 HB2 LEU 2 -1.208 4.319 -7.313 7 HB3 LEU 2 HB1 LEU 2 0.212 3.297 -7.094 8 HG LEU 2 HG LEU 2 -1.800 1.598 -6.335 9 HD11 LEU 2 HD11 LEU 2 -3.039 2.414 -8.820 10 HD12 LEU 2 HD12 LEU 2 -3.095 3.731 -7.648 11 HD13 LEU 2 HD13 LEU 2 -3.785 2.159 -7.242 12 HD21 LEU 2 HD21 LEU 2 -0.355 2.106 -8.921 13 HD22 LEU 2 HD22 LEU 2 -1.579 0.839 -8.848 14 HD23 LEU 2 HD23 LEU 2 -0.170 0.767 -7.790 15 H VAL 3 HN VAL 3 1.639 3.782 -5.216 16 HA VAL 3 HA VAL 3 2.200 1.127 -4.208 17 HB VAL 3 HB VAL 3 3.726 2.586 -5.558 18 HG11 VAL 3 HG11 VAL 3 4.395 4.106 -3.066 19 HG12 VAL 3 HG12 VAL 3 2.991 4.612 -4.006 20 HG13 VAL 3 HG13 VAL 3 4.589 4.581 -4.753 21 HG21 VAL 3 HG21 VAL 3 5.433 2.341 -3.240 22 HG22 VAL 3 HG22 VAL 3 5.406 1.351 -4.699 23 HG23 VAL 3 HG23 VAL 3 4.359 0.946 -3.339 24 H GLY 4 HN GLY 4 1.434 4.205 -2.762 25 HA2 GLY 4 HA2 GLY 4 2.424 3.547 -0.098 26 HA3 GLY 4 HA1 GLY 4 1.376 4.910 -0.508 27 H ARG 5 HN ARG 5 -0.773 3.653 -1.682 28 HA ARG 5 HA ARG 5 -2.302 2.731 0.557 29 HB2 ARG 5 HB2 ARG 5 -2.593 3.302 -2.253 30 HB3 ARG 5 HB1 ARG 5 -3.395 1.772 -1.895 31 HG2 ARG 5 HG2 ARG 5 -3.820 4.336 -0.331 32 HG3 ARG 5 HG1 ARG 5 -4.900 3.746 -1.595 33 HD2 ARG 5 HD2 ARG 5 -4.907 1.528 -0.163 34 HD3 ARG 5 HD1 ARG 5 -4.408 2.616 1.148 35 HE ARG 5 HE ARG 5 -6.996 2.700 -0.269 36 HH11 ARG 5 HH11 ARG 5 -6.217 2.978 2.751 37 HH12 ARG 5 HH12 ARG 5 -6.682 4.624 3.021 38 HH21 ARG 5 HH21 ARG 5 -6.945 5.380 -0.355 39 HH22 ARG 5 HH22 ARG 5 -7.089 5.987 1.262 40 H GLN 6 HN GLN 6 -0.666 1.000 -2.097 41 HA GLN 6 HA GLN 6 -1.499 -1.646 -1.403 42 HB2 GLN 6 HB2 GLN 6 0.314 -0.273 -3.183 43 HB3 GLN 6 HB1 GLN 6 1.122 -1.682 -2.496 44 HG2 GLN 6 HG2 GLN 6 0.003 -2.467 -4.457 45 HG3 GLN 6 HG1 GLN 6 -0.976 -3.010 -3.093 46 HE21 GLN 6 HE21 GLN 6 -0.785 0.242 -4.630 47 HE22 GLN 6 HE22 GLN 6 -2.437 0.324 -5.010 48 H LEU 7 HN LEU 7 1.524 0.122 -0.605 49 HA LEU 7 HA LEU 7 2.681 -1.866 1.057 50 HB2 LEU 7 HB2 LEU 7 4.019 -0.045 0.363 51 HB3 LEU 7 HB1 LEU 7 2.813 1.141 0.857 52 HG LEU 7 HG LEU 7 3.634 -0.475 3.120 53 HD11 LEU 7 HD11 LEU 7 5.743 -0.692 1.848 54 HD12 LEU 7 HD12 LEU 7 5.958 0.332 3.268 55 HD13 LEU 7 HD13 LEU 7 5.813 1.061 1.669 56 HD21 LEU 7 HD21 LEU 7 2.543 1.668 3.373 57 HD22 LEU 7 HD22 LEU 7 3.775 2.467 2.396 58 HD23 LEU 7 HD23 LEU 7 4.187 1.836 3.990 59 H GLU 8 HN GLU 8 0.395 0.754 1.851 60 HA GLU 8 HA GLU 8 0.353 0.232 4.698 61 HB2 GLU 8 HB2 GLU 8 -0.361 2.316 3.368 62 HB3 GLU 8 HB1 GLU 8 -1.841 1.436 2.990 63 HG2 GLU 8 HG2 GLU 8 -2.374 2.695 4.929 64 HG3 GLU 8 HG1 GLU 8 -2.064 1.065 5.528 65 H GLU 9 HN GLU 9 -1.208 -1.190 1.925 66 HA GLU 9 HA GLU 9 -3.272 -2.550 3.535 67 HB2 GLU 9 HB2 GLU 9 -2.443 -2.376 0.647 68 HB3 GLU 9 HB1 GLU 9 -3.542 -3.658 1.158 69 HG2 GLU 9 HG2 GLU 9 -4.074 -0.804 1.951 70 HG3 GLU 9 HG1 GLU 9 -4.558 -1.390 0.359 71 H PHE 10 HN PHE 10 -0.038 -3.093 2.466 72 HA PHE 10 HA PHE 10 -0.232 -6.029 2.965 73 HB2 PHE 10 HB2 PHE 10 1.156 -4.346 1.154 74 HB3 PHE 10 HB1 PHE 10 2.380 -5.027 2.226 75 HD1 PHE 10 HD1 PHE 10 -0.501 -5.934 0.034 76 HD2 PHE 10 HD2 PHE 10 3.056 -7.289 2.024 77 HE1 PHE 10 HE1 PHE 10 -0.658 -8.101 -1.161 78 HE2 PHE 10 HE2 PHE 10 2.898 -9.456 0.832 79 HZ PHE 10 HZ PHE 10 1.042 -9.863 -0.761 80 H LEU 11 HN LEU 11 0.642 -3.093 4.479 81 HA LEU 11 HA LEU 11 1.998 -2.598 6.377 82 HB2 LEU 11 HB2 LEU 11 0.018 -3.345 7.409 83 HB3 LEU 11 HB1 LEU 11 0.284 -5.017 6.916 84 HG LEU 11 HG LEU 11 2.501 -4.097 8.528 85 HD11 LEU 11 HD11 LEU 11 1.532 -3.166 10.354 86 HD12 LEU 11 HD12 LEU 11 0.152 -4.263 10.288 87 HD13 LEU 11 HD13 LEU 11 0.179 -2.819 9.277 88 HD21 LEU 11 HD21 LEU 11 1.441 -6.457 7.992 89 HD22 LEU 11 HD22 LEU 11 0.445 -6.104 9.403 90 HD23 LEU 11 HD23 LEU 11 2.200 -6.170 9.557 91 HN1 NH2 12 HN1 NH2 12 4.161 -3.099 5.367 92 HN2 NH2 12 HN2 NH2 12 4.997 -4.501 5.830 Start of MODEL 99 1 H1 ACE 1 HA2 ACE 1 0.169 7.335 -5.364 2 H2 ACE 1 HA3 ACE 1 1.005 7.093 -3.829 3 H3 ACE 1 HA1 ACE 1 -0.632 7.750 -3.848 4 H LEU 2 HN LEU 2 -0.355 5.370 -6.199 5 HA LEU 2 HA LEU 2 -2.141 3.555 -4.854 6 HB2 LEU 2 HB2 LEU 2 -1.053 4.011 -7.427 7 HB3 LEU 2 HB1 LEU 2 -0.590 2.364 -6.998 8 HG LEU 2 HG LEU 2 -2.945 1.849 -6.443 9 HD11 LEU 2 HD11 LEU 2 -3.173 4.640 -6.327 10 HD12 LEU 2 HD12 LEU 2 -4.488 3.475 -6.177 11 HD13 LEU 2 HD13 LEU 2 -4.105 4.173 -7.750 12 HD21 LEU 2 HD21 LEU 2 -3.582 2.838 -9.041 13 HD22 LEU 2 HD22 LEU 2 -3.074 1.208 -8.600 14 HD23 LEU 2 HD23 LEU 2 -1.870 2.418 -9.043 15 H VAL 3 HN VAL 3 1.359 3.698 -5.297 16 HA VAL 3 HA VAL 3 1.923 1.074 -4.199 17 HB VAL 3 HB VAL 3 3.531 3.623 -4.561 18 HG11 VAL 3 HG11 VAL 3 4.533 0.833 -3.919 19 HG12 VAL 3 HG12 VAL 3 4.453 2.156 -2.756 20 HG13 VAL 3 HG13 VAL 3 5.520 2.275 -4.154 21 HG21 VAL 3 HG21 VAL 3 2.787 2.595 -6.652 22 HG22 VAL 3 HG22 VAL 3 3.368 1.020 -6.113 23 HG23 VAL 3 HG23 VAL 3 4.517 2.316 -6.449 24 H GLY 4 HN GLY 4 1.272 4.238 -2.860 25 HA2 GLY 4 HA2 GLY 4 2.382 3.685 -0.225 26 HA3 GLY 4 HA1 GLY 4 1.307 5.028 -0.635 27 H ARG 5 HN ARG 5 -0.911 3.795 -1.609 28 HA ARG 5 HA ARG 5 -2.315 2.919 0.718 29 HB2 ARG 5 HB2 ARG 5 -2.879 3.609 -1.901 30 HB3 ARG 5 HB1 ARG 5 -3.268 1.890 -1.875 31 HG2 ARG 5 HG2 ARG 5 -5.276 3.003 -1.227 32 HG3 ARG 5 HG1 ARG 5 -4.585 2.367 0.268 33 HD2 ARG 5 HD2 ARG 5 -3.448 4.652 0.549 34 HD3 ARG 5 HD1 ARG 5 -4.529 5.224 -0.737 35 HE ARG 5 HE ARG 5 -6.383 4.932 0.734 36 HH11 ARG 5 HH11 ARG 5 -3.523 4.891 2.428 37 HH12 ARG 5 HH12 ARG 5 -4.129 4.036 3.807 38 HH21 ARG 5 HH21 ARG 5 -7.163 3.255 2.316 39 HH22 ARG 5 HH22 ARG 5 -6.193 3.109 3.743 40 H GLN 6 HN GLN 6 -0.776 1.097 -1.933 41 HA GLN 6 HA GLN 6 -1.503 -1.532 -1.097 42 HB2 GLN 6 HB2 GLN 6 0.053 -0.251 -3.070 43 HB3 GLN 6 HB1 GLN 6 1.165 -1.337 -2.236 44 HG2 GLN 6 HG2 GLN 6 -1.435 -2.579 -2.745 45 HG3 GLN 6 HG1 GLN 6 -0.624 -2.074 -4.229 46 HE21 GLN 6 HE21 GLN 6 1.952 -2.612 -4.028 47 HE22 GLN 6 HE22 GLN 6 2.276 -4.203 -3.530 48 H LEU 7 HN LEU 7 1.436 0.406 -0.389 49 HA LEU 7 HA LEU 7 2.845 -1.370 1.253 50 HB2 LEU 7 HB2 LEU 7 3.720 0.788 0.631 51 HB3 LEU 7 HB1 LEU 7 2.370 1.622 1.404 52 HG LEU 7 HG LEU 7 3.116 0.948 3.599 53 HD11 LEU 7 HD11 LEU 7 5.018 -0.788 2.027 54 HD12 LEU 7 HD12 LEU 7 3.894 -1.265 3.301 55 HD13 LEU 7 HD13 LEU 7 5.351 -0.353 3.703 56 HD21 LEU 7 HD21 LEU 7 4.274 2.905 2.955 57 HD22 LEU 7 HD22 LEU 7 5.251 2.041 1.767 58 HD23 LEU 7 HD23 LEU 7 5.564 1.826 3.489 59 H GLU 8 HN GLU 8 0.461 1.062 2.390 60 HA GLU 8 HA GLU 8 0.301 0.099 5.080 61 HB2 GLU 8 HB2 GLU 8 -1.588 1.613 3.250 62 HB3 GLU 8 HB1 GLU 8 -1.932 1.346 4.959 63 HG2 GLU 8 HG2 GLU 8 0.364 2.371 5.434 64 HG3 GLU 8 HG1 GLU 8 0.367 2.888 3.748 65 H GLU 9 HN GLU 9 -1.014 -1.012 2.078 66 HA GLU 9 HA GLU 9 -3.077 -2.711 3.325 67 HB2 GLU 9 HB2 GLU 9 -3.326 -1.545 1.119 68 HB3 GLU 9 HB1 GLU 9 -2.026 -2.555 0.480 69 HG2 GLU 9 HG2 GLU 9 -4.050 -4.163 1.815 70 HG3 GLU 9 HG1 GLU 9 -4.753 -3.191 0.522 71 H PHE 10 HN PHE 10 0.260 -2.928 2.462 72 HA PHE 10 HA PHE 10 0.237 -5.889 2.329 73 HB2 PHE 10 HB2 PHE 10 1.784 -3.778 1.273 74 HB3 PHE 10 HB1 PHE 10 2.838 -4.600 2.423 75 HD1 PHE 10 HD2 PHE 10 0.078 -5.946 0.283 76 HD2 PHE 10 HD1 PHE 10 4.287 -5.941 1.144 77 HE1 PHE 10 HE2 PHE 10 0.412 -7.790 -1.341 78 HE2 PHE 10 HE1 PHE 10 4.620 -7.784 -0.481 79 HZ PHE 10 HZ PHE 10 2.684 -8.709 -1.725 80 H LEU 11 HN LEU 11 0.727 -3.318 4.600 81 HA LEU 11 HA LEU 11 1.802 -5.311 6.582 82 HB2 LEU 11 HB2 LEU 11 3.303 -3.396 5.746 83 HB3 LEU 11 HB1 LEU 11 2.225 -2.316 6.635 84 HG LEU 11 HG LEU 11 2.644 -4.079 8.584 85 HD11 LEU 11 HD11 LEU 11 4.445 -4.928 6.543 86 HD12 LEU 11 HD12 LEU 11 4.280 -5.566 8.179 87 HD13 LEU 11 HD13 LEU 11 5.409 -4.250 7.856 88 HD21 LEU 11 HD21 LEU 11 4.648 -1.955 7.750 89 HD22 LEU 11 HD22 LEU 11 4.491 -2.628 9.373 90 HD23 LEU 11 HD23 LEU 11 3.178 -1.675 8.684 91 HN1 NH2 12 HN1 NH2 12 -0.576 -2.780 5.932 92 HN2 NH2 12 HN2 NH2 12 -1.397 -2.906 7.412 Start of MODEL 100 1 H1 ACE 1 HA2 ACE 1 1.041 7.064 -4.231 2 H2 ACE 1 HA3 ACE 1 -0.462 7.627 -3.500 3 H3 ACE 1 HA1 ACE 1 -0.352 7.433 -5.250 4 H LEU 2 HN LEU 2 -0.272 5.244 -6.107 5 HA LEU 2 HA LEU 2 -1.969 3.378 -4.710 6 HB2 LEU 2 HB2 LEU 2 -0.109 3.089 -7.097 7 HB3 LEU 2 HB1 LEU 2 -1.368 1.934 -6.656 8 HG LEU 2 HG LEU 2 -2.632 4.450 -6.680 9 HD11 LEU 2 HD11 LEU 2 -0.906 5.493 -7.945 10 HD12 LEU 2 HD12 LEU 2 -2.141 5.057 -9.127 11 HD13 LEU 2 HD13 LEU 2 -0.689 4.070 -8.964 12 HD21 LEU 2 HD21 LEU 2 -2.962 2.913 -9.134 13 HD22 LEU 2 HD22 LEU 2 -4.119 3.202 -7.835 14 HD23 LEU 2 HD23 LEU 2 -2.970 1.871 -7.710 15 H VAL 3 HN VAL 3 1.514 3.743 -5.085 16 HA VAL 3 HA VAL 3 2.270 1.189 -3.962 17 HB VAL 3 HB VAL 3 3.573 3.884 -4.391 18 HG11 VAL 3 HG11 VAL 3 5.104 3.366 -2.814 19 HG12 VAL 3 HG12 VAL 3 5.615 2.050 -3.873 20 HG13 VAL 3 HG13 VAL 3 4.431 1.748 -2.601 21 HG21 VAL 3 HG21 VAL 3 3.062 1.720 -6.050 22 HG22 VAL 3 HG22 VAL 3 4.738 1.461 -5.564 23 HG23 VAL 3 HG23 VAL 3 4.270 2.971 -6.346 24 H GLY 4 HN GLY 4 1.368 4.309 -2.640 25 HA2 GLY 4 HA2 GLY 4 2.338 3.750 0.055 26 HA3 GLY 4 HA1 GLY 4 1.278 5.086 -0.409 27 H ARG 5 HN ARG 5 -0.849 3.791 -1.553 28 HA ARG 5 HA ARG 5 -2.384 2.904 0.694 29 HB2 ARG 5 HB2 ARG 5 -3.245 3.880 -1.437 30 HB3 ARG 5 HB1 ARG 5 -2.767 2.405 -2.281 31 HG2 ARG 5 HG2 ARG 5 -4.731 1.471 -1.715 32 HG3 ARG 5 HG1 ARG 5 -4.290 1.613 -0.013 33 HD2 ARG 5 HD2 ARG 5 -5.034 4.171 -0.469 34 HD3 ARG 5 HD1 ARG 5 -6.078 3.347 -1.646 35 HE ARG 5 HE ARG 5 -6.125 2.932 1.290 36 HH11 ARG 5 HH21 ARG 5 -6.612 1.194 -1.563 37 HH12 ARG 5 HH22 ARG 5 -8.220 0.679 -1.175 38 HH21 ARG 5 HH11 ARG 5 -8.440 2.642 1.677 39 HH22 ARG 5 HH12 ARG 5 -9.256 1.501 0.661 40 H GLN 6 HN GLN 6 -0.936 1.080 -2.019 41 HA GLN 6 HA GLN 6 -1.666 -1.535 -1.193 42 HB2 GLN 6 HB2 GLN 6 -0.505 -0.535 -3.333 43 HB3 GLN 6 HB1 GLN 6 0.986 -0.888 -2.459 44 HG2 GLN 6 HG2 GLN 6 -0.683 -3.168 -2.183 45 HG3 GLN 6 HG1 GLN 6 -0.721 -2.710 -3.885 46 HE21 GLN 6 HE21 GLN 6 0.631 -5.090 -2.937 47 HE22 GLN 6 HE22 GLN 6 2.292 -4.888 -3.221 48 H LEU 7 HN LEU 7 1.434 0.192 -0.618 49 HA LEU 7 HA LEU 7 2.701 -1.674 1.038 50 HB2 LEU 7 HB2 LEU 7 3.491 0.588 0.140 51 HB3 LEU 7 HB1 LEU 7 2.632 1.325 1.492 52 HG LEU 7 HG LEU 7 3.971 -0.282 2.994 53 HD11 LEU 7 HD11 LEU 7 4.994 -0.950 0.345 54 HD12 LEU 7 HD12 LEU 7 5.214 -1.802 1.872 55 HD13 LEU 7 HD13 LEU 7 6.288 -0.470 1.443 56 HD21 LEU 7 HD21 LEU 7 4.997 2.105 1.501 57 HD22 LEU 7 HD22 LEU 7 6.114 1.233 2.553 58 HD23 LEU 7 HD23 LEU 7 4.638 1.931 3.219 59 H GLU 8 HN GLU 8 0.307 0.811 1.949 60 HA GLU 8 HA GLU 8 0.282 0.160 4.762 61 HB2 GLU 8 HB2 GLU 8 -1.340 1.725 2.793 62 HB3 GLU 8 HB1 GLU 8 -2.087 1.349 4.345 63 HG2 GLU 8 HG2 GLU 8 0.673 2.563 4.138 64 HG3 GLU 8 HG1 GLU 8 -0.786 3.549 4.230 65 H GLU 9 HN GLU 9 -1.190 -1.222 1.935 66 HA GLU 9 HA GLU 9 -3.240 -2.692 3.466 67 HB2 GLU 9 HB2 GLU 9 -3.029 -1.732 0.912 68 HB3 GLU 9 HB1 GLU 9 -2.598 -3.425 0.669 69 HG2 GLU 9 HG2 GLU 9 -4.861 -3.707 0.547 70 HG3 GLU 9 HG1 GLU 9 -4.749 -3.705 2.308 71 H PHE 10 HN PHE 10 0.019 -3.135 2.372 72 HA PHE 10 HA PHE 10 -0.134 -6.087 2.805 73 HB2 PHE 10 HB2 PHE 10 1.533 -4.173 1.277 74 HB3 PHE 10 HB1 PHE 10 2.417 -5.517 2.001 75 HD1 PHE 10 HD2 PHE 10 -0.536 -4.705 -0.137 76 HD2 PHE 10 HD1 PHE 10 2.318 -7.686 1.058 77 HE1 PHE 10 HE2 PHE 10 -1.365 -6.216 -1.921 78 HE2 PHE 10 HE1 PHE 10 1.487 -9.196 -0.725 79 HZ PHE 10 HZ PHE 10 -0.354 -8.461 -2.215 80 H LEU 11 HN LEU 11 0.667 -3.211 4.429 81 HA LEU 11 HA LEU 11 2.913 -4.115 6.013 82 HB2 LEU 11 HB2 LEU 11 1.763 -1.757 5.506 83 HB3 LEU 11 HB1 LEU 11 0.921 -2.118 7.011 84 HG LEU 11 HG LEU 11 3.848 -2.596 7.034 85 HD11 LEU 11 HD11 LEU 11 2.599 0.101 6.577 86 HD12 LEU 11 HD12 LEU 11 4.088 -0.563 5.905 87 HD13 LEU 11 HD13 LEU 11 4.040 -0.032 7.586 88 HD21 LEU 11 HD21 LEU 11 3.616 -2.027 9.288 89 HD22 LEU 11 HD22 LEU 11 2.022 -2.694 8.936 90 HD23 LEU 11 HD23 LEU 11 2.257 -0.946 8.979 91 HN1 NH2 12 HN1 NH2 12 2.738 -4.599 8.424 92 HN2 NH2 12 HN2 NH2 12 1.377 -5.432 9.001 Start of MODEL 101 1 H1 ACE 1 HA2 ACE 1 0.819 6.936 -5.134 2 H2 ACE 1 HA3 ACE 1 0.374 7.493 -3.520 3 H3 ACE 1 HA1 ACE 1 -0.775 7.638 -4.851 4 H LEU 2 HN LEU 2 -1.061 5.315 -5.989 5 HA LEU 2 HA LEU 2 -2.407 3.632 -4.116 6 HB2 LEU 2 HB2 LEU 2 -1.567 3.578 -6.971 7 HB3 LEU 2 HB1 LEU 2 -1.928 2.011 -6.244 8 HG LEU 2 HG LEU 2 -3.951 3.808 -5.382 9 HD11 LEU 2 HD11 LEU 2 -3.953 3.749 -8.375 10 HD12 LEU 2 HD12 LEU 2 -3.008 4.995 -7.559 11 HD13 LEU 2 HD13 LEU 2 -4.745 4.880 -7.277 12 HD21 LEU 2 HD21 LEU 2 -4.269 1.790 -7.598 13 HD22 LEU 2 HD22 LEU 2 -5.381 2.170 -6.285 14 HD23 LEU 2 HD23 LEU 2 -3.906 1.263 -5.955 15 H VAL 3 HN VAL 3 0.901 3.806 -5.208 16 HA VAL 3 HA VAL 3 1.744 1.180 -4.312 17 HB VAL 3 HB VAL 3 3.952 2.078 -4.668 18 HG11 VAL 3 HG11 VAL 3 2.196 2.016 -6.628 19 HG12 VAL 3 HG12 VAL 3 3.767 2.775 -6.887 20 HG13 VAL 3 HG13 VAL 3 2.349 3.771 -6.561 21 HG21 VAL 3 HG21 VAL 3 4.398 4.480 -4.761 22 HG22 VAL 3 HG22 VAL 3 3.605 4.093 -3.233 23 HG23 VAL 3 HG23 VAL 3 2.683 4.831 -4.543 24 H GLY 4 HN GLY 4 1.326 4.340 -2.811 25 HA2 GLY 4 HA2 GLY 4 2.632 3.664 -0.308 26 HA3 GLY 4 HA1 GLY 4 1.538 5.030 -0.567 27 H ARG 5 HN ARG 5 -0.740 3.777 -1.466 28 HA ARG 5 HA ARG 5 -1.957 2.805 0.957 29 HB2 ARG 5 HB2 ARG 5 -3.279 3.858 -0.761 30 HB3 ARG 5 HB1 ARG 5 -2.697 2.729 -1.985 31 HG2 ARG 5 HG2 ARG 5 -4.131 1.076 -1.333 32 HG3 ARG 5 HG1 ARG 5 -3.998 1.494 0.375 33 HD2 ARG 5 HD2 ARG 5 -6.281 1.964 -0.544 34 HD3 ARG 5 HD1 ARG 5 -5.479 3.443 0.023 35 HE ARG 5 HE ARG 5 -4.659 3.395 -2.555 36 HH11 ARG 5 HH21 ARG 5 -7.064 1.513 -2.985 37 HH12 ARG 5 HH22 ARG 5 -8.255 2.644 -3.534 38 HH21 ARG 5 HH11 ARG 5 -6.482 5.429 -2.472 39 HH22 ARG 5 HH12 ARG 5 -7.926 4.862 -3.241 40 H GLN 6 HN GLN 6 -0.325 1.285 -1.742 41 HA GLN 6 HA GLN 6 -1.161 -1.429 -1.261 42 HB2 GLN 6 HB2 GLN 6 0.455 0.076 -3.048 43 HB3 GLN 6 HB1 GLN 6 1.494 -1.183 -2.377 44 HG2 GLN 6 HG2 GLN 6 -0.190 -2.888 -2.973 45 HG3 GLN 6 HG1 GLN 6 -1.227 -1.628 -3.646 46 HE21 GLN 6 HE21 GLN 6 -1.109 -1.932 -5.883 47 HE22 GLN 6 HE22 GLN 6 0.338 -2.058 -6.765 48 H LEU 7 HN LEU 7 1.787 0.407 -0.347 49 HA LEU 7 HA LEU 7 3.092 -1.579 1.181 50 HB2 LEU 7 HB2 LEU 7 2.938 1.393 1.066 51 HB3 LEU 7 HB1 LEU 7 3.589 0.727 2.563 52 HG LEU 7 HG LEU 7 5.309 1.207 0.753 53 HD11 LEU 7 HD11 LEU 7 5.547 -1.694 1.132 54 HD12 LEU 7 HD12 LEU 7 5.146 -0.830 2.617 55 HD13 LEU 7 HD13 LEU 7 6.593 -0.396 1.706 56 HD21 LEU 7 HD21 LEU 7 3.793 -1.075 -0.539 57 HD22 LEU 7 HD22 LEU 7 5.439 -0.641 -0.998 58 HD23 LEU 7 HD23 LEU 7 4.129 0.519 -1.217 59 H GLU 8 HN GLU 8 0.596 0.777 2.143 60 HA GLU 8 HA GLU 8 0.342 -0.209 4.859 61 HB2 GLU 8 HB2 GLU 8 -1.246 1.547 2.985 62 HB3 GLU 8 HB1 GLU 8 -1.876 1.135 4.579 63 HG2 GLU 8 HG2 GLU 8 0.748 2.527 3.975 64 HG3 GLU 8 HG1 GLU 8 -0.668 3.235 4.754 65 H GLU 9 HN GLU 9 -0.882 -1.166 1.754 66 HA GLU 9 HA GLU 9 -3.172 -2.683 2.736 67 HB2 GLU 9 HB2 GLU 9 -3.220 -1.915 0.478 68 HB3 GLU 9 HB1 GLU 9 -1.591 -2.503 0.164 69 HG2 GLU 9 HG2 GLU 9 -2.296 -4.773 0.155 70 HG3 GLU 9 HG1 GLU 9 -3.855 -4.367 0.875 71 H PHE 10 HN PHE 10 0.238 -3.200 2.267 72 HA PHE 10 HA PHE 10 0.031 -6.128 2.717 73 HB2 PHE 10 HB2 PHE 10 1.871 -4.217 1.536 74 HB3 PHE 10 HB1 PHE 10 2.714 -5.214 2.723 75 HD1 PHE 10 HD2 PHE 10 0.463 -5.387 -0.249 76 HD2 PHE 10 HD1 PHE 10 3.294 -7.460 2.227 77 HE1 PHE 10 HE2 PHE 10 0.513 -7.260 -1.874 78 HE2 PHE 10 HE1 PHE 10 3.345 -9.334 0.601 79 HZ PHE 10 HZ PHE 10 1.952 -9.232 -1.449 80 H LEU 11 HN LEU 11 0.463 -3.172 4.433 81 HA LEU 11 HA LEU 11 1.395 -4.669 6.871 82 HB2 LEU 11 HB2 LEU 11 2.765 -2.769 5.532 83 HB3 LEU 11 HB1 LEU 11 1.796 -1.728 6.574 84 HG LEU 11 HG LEU 11 2.553 -3.210 8.518 85 HD11 LEU 11 HD11 LEU 11 3.874 -4.505 6.266 86 HD12 LEU 11 HD12 LEU 11 3.663 -5.085 7.919 87 HD13 LEU 11 HD13 LEU 11 5.026 -4.039 7.517 88 HD21 LEU 11 HD21 LEU 11 3.477 -0.916 7.908 89 HD22 LEU 11 HD22 LEU 11 4.784 -1.754 7.072 90 HD23 LEU 11 HD23 LEU 11 4.582 -1.951 8.812 91 HN1 NH2 12 HN1 NH2 12 -1.391 -4.561 6.390 92 HN2 NH2 12 HN2 NH2 12 -2.115 -3.432 7.432