*HEADER SIGNALING PROTEIN 29-MAR-09 SMS20079 *TITLE NMR SOLUTION STRUCTURE OF THE LOOPREGION TYR67 - LEU77 OF VISUAL *TITLE 2 ARRESTIN IN COMPLEX WITH LIGHTACTIVATED RHODOPSIN *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: 10-MERIC PEPTIDE FROM S-ARRESTIN; *COMPND 3 CHAIN: A; *COMPND 4 FRAGMENT: RESIDUES 67-77; *COMPND 5 SYNONYM: ARRESTIN, RETINAL S-ANTIGEN, S-AG, 48 KDA PROTEIN, ROD *COMPND 6 PHOTORECEPTOR ARRESTIN, S-ARRESTIN SHORT FORM; *COMPND 7 ENGINEERED: YES; *COMPND 8 OTHER_DETAILS: ARR(67-77) *SOURCE MOL_ID: 1; *SOURCE 2 SYNTHETIC: YES; *SOURCE 3 ORGANISM_SCIENTIFIC: BOS TAURUS; *SOURCE 4 ORGANISM_COMMON: BOVINE; *SOURCE 5 ORGANISM_TAXID: 9913; *SOURCE 6 OTHER_DETAILS: SYNTHESIZED USING FMOC CHEMISTRY *KEYWDS ARRESTIN, GPCR, COMPLEX, RHODOPSIN, LOOPREGION, HELIX, SIGNALING *KEYWDS 2 PROTEIN *EXPDTA SOLUTION NMR *NUMMDL 20 *AUTHOR S.E.FEUERSTEIN, R.HARTMANN, B.W.KOENIG assign ( resid 67 and name HA )( resid 70 and name HN ) 4.3 0.9 0.9 assign ( resid 67 and name HA )( resid 71 and name HN ) 4.7 0.9 0.9 assign ( resid 67 and name HA )( resid 70 and name HB# ) 5.5 3.7 0.5 assign ( resid 67 and name HA )( resid 69 and name HN ) 4.7 0.9 0.9 assign ( resid 67 and name HE# )( resid 70 and name HG2# ) 4.7 1.4 1.3 assign ( resid 67 and name HA )( resid 71 and name HB1 ) 4.0 1.2 1.2 assign ( resid 67 and name HA )( resid 71 and name HB2 ) 4.1 1.2 1.2 assign ( resid 68 and name HA2 )( resid 69 and name HN ) 3.2 1.0 0.7 assign ( resid 68 and name HA1 )( resid 69 and name HN ) 3.4 0.7 0.7 assign ( resid 68 and name HA2 )( resid 70 and name HN ) 4.0 0.8 0.8 assign ( resid 68 and name HA1 )( resid 70 and name HN ) 4.1 0.8 0.8 assign ( resid 68 and name HA2 )( resid 71 and name HN ) 4.5 0.9 0.9 assign ( resid 68 and name HA1 )( resid 71 and name HN ) 4.3 0.9 0.9 assign ( resid 68 and name HA2 )( resid 72 and name HN ) 5.0 1.0 1.0 assign ( resid 68 and name HA1 )( resid 72 and name HN ) 5.0 1.0 1.0 assign ( resid 68 and name HA2 )( resid 71 and name HB1 ) 4.6 1.4 1.4 assign ( resid 68 and name HA1 )( resid 71 and name HB1 ) 4.5 1.4 1.4 assign ( resid 68 and name HA2 )( resid 71 and name HB2 ) 4.9 1.5 1.1 assign ( resid 68 and name HA1 )( resid 71 and name HB2 ) 4.6 1.4 1.4 assign ( resid 68 and name HA1 )( resid 69 and name HB1 ) 4.1 1.2 1.2 assign ( resid 68 and name HA1 )( resid 69 and name HB2 ) 4.1 1.2 1.2 assign ( resid 69 and name HN )( resid 70 and name HN ) 4.3 0.9 0.9 assign ( resid 69 and name HN )( resid 71 and name HN ) 4.6 0.9 0.9 assign ( resid 69 and name HN )( resid 71 and name HN ) 3.0 0.6 0.6 assign ( resid 69 and name HA )( resid 70 and name HN ) 3.4 1.6 1.6 assign ( resid 69 and name HA )( resid 71 and name HN ) 3.1 0.6 1.6 assign ( resid 69 and name HA or resid 70 and name HA )( resid 72 and name HN ) 3.4 0.7 0.7 assign ( resid 69 and name HA )( resid 73 and name HN ) 3.3 0.7 1.7 assign ( resid 69 and name HA )( resid 72 and name HG2# ) 4.2 1.3 1.8 assign ( resid 69 and name HA )( resid 72 and name HG1# ) 4.1 1.3 1.9 assign ( resid 69 and name HN )( resid 72 and name HN ) 4.7 0.9 0.9 assign ( resid 69 and name HG# )( resid 72 and name HA ) 4.5 1.4 1.4 assign ( resid 69 and name HE22 )( resid 73 and name HA ) 4.3 1.3 1.3 assign ( resid 69 and name HE22 )( resid 70 and name HG# ) 5.0 1.5 1.0 assign ( resid 69 and name HE22 )( resid 73 and name HB1 or resid 71 and name HB1) 4.7 1.4 1.3 assign ( resid 69 and name HE22 )( resid 73 and name HB2 or resid 71 and name HB2) 4.9 1.5 1.1 assign ( resid 69 and name HE22 )( resid 72 and name HB ) 4.0 1.2 1.2 assign ( resid 69 and name HE21 )( resid 72 and name HB ) 4.1 1.2 1.2 assign ( resid 70 and name HN )( resid 71 and name HN ) 3.0 0.6 0.6 assign ( resid 70 and name HN )( resid 72 and name HN ) 4.2 0.8 0.8 assign ( resid 70 and name HA )( resid 71 and name HN ) 3.4 0.7 0.7 assign ( resid 70 and name HA )( resid 73 and name HN ) 3.3 0.7 0.7 assign ( resid 70 and name HA )( resid 74 and name HN ) 3.8 0.8 0.8 assign ( resid 70 and name HA )( resid 73 and name HB1 ) 3.3 1.0 1.0 assign ( resid 70 and name HA )( resid 73 and name HB2 ) 3.3 1.0 1.0 assign ( resid 70 and name HN )( resid 69 and name HG# ) 3.6 0.7 0.7 assign ( resid 70 and name HN )( resid 69 and name HB1 ) 3.4 0.7 0.7 assign ( resid 70 and name HG# )( resid 68 and name HA2 ) 4.5 1.4 1.4 assign ( resid 70 and name HG# )( resid 71 and name HA ) 4.3 1.3 1.3 assign ( resid 70 and name HN )( resid 72 and name HG2# ) 5.1 1.5 0.9 assign ( resid 70 and name HN )( resid 72 and name HB ) 4.5 1.4 1.4 assign ( resid 70 and name HN )( resid 72 and name HG2# ) 5.1 1.5 0.9 assign ( resid 70 and name HN )( resid 72 and name HB ) 4.5 1.4 1.4 assign ( resid 70 and name HN )( resid 72 and name HG2# ) 5.1 1.5 0.9 assign ( resid 70 and name HN )( resid 72 and name HB ) 4.5 1.4 1.4 assign ( resid 70 and name HN )( resid 73 and name HN ) 4.3 1.3 1.3 assign ( resid 70 and name HN )( resid 73 and name HG1# ) 4.2 1.3 1.3 assign ( resid 70 and name HN )( resid 73 and name HG2# ) 4.1 1.2 1.2 assign ( resid 70 and name HN )( resid 71 and name HB ) 4.0 1.2 1.2 assign ( resid 70 and name HN )( resid 71 and name HB ) 4.0 1.2 1.2 assign ( resid 71 and name HN )( resid 72 and name HN ) 3.3 0.7 0.7 assign ( resid 71 and name HN )( resid 73 and name HN ) 4.6 0.9 0.9 assign ( resid 71 and name HA )( resid 72 and name HN ) 3.8 0.8 0.8 assign ( resid 71 and name HA )( resid 73 and name HN ) 3.3 0.7 1.7 assign ( resid 71 and name HA )( resid 74 and name HN ) 3.7 0.8 0.8 assign ( resid 71 and name HA )( resid 75 and name HN ) 3.6 0.7 0.7 assign ( resid 71 and name HA )( resid 74 and name HB ) 3.9 1.2 1.2 assign ( resid 71 and name HN )( resid 69 and name HG# ) 4.5 0.9 0.9 assign ( resid 71 and name HN )( resid 70 and name HG# ) 3.6 0.7 0.7 assign ( resid 71 and name HN )( resid 70 and name HB1 ) 3.5 0.7 0.7 assign ( resid 71 and name HN )( resid 70 and name HB2 ) 3.8 0.8 0.8 assign ( resid 71 and name HB1 )( resid 70 and name HG# ) 4.5 1.4 1.4 assign ( resid 71 and name HN )( resid 72 and name HB ) 4.6 0.9 0.9 assign ( resid 71 and name HN )( resid 72 and name HG1# ) 5.0 1.0 1.0 assign ( resid 71 and name HN )( resid 72 and name HG2# ) 4.8 1.0 1.0 assign ( resid 71 and name HN )( resid 74 and name HG1# ) 3.6 0.7 0.7 assign ( resid 71 and name HN )( resid 74 and name HG2# ) 3.9 0.8 0.8 assign ( resid 71 and name HN )( resid 74 and name HA or resid 72 and name HA) 4.4 0.9 0.9 assign ( resid 71 and name HA )( resid 74 and name HG1# ) 3.2 1.0 1.0 assign ( resid 71 and name HA )( resid 75 and name HG# ) 3.0 0.9 0.9 assign ( resid 72 and name HN )( resid 73 and name HN ) 3.3 0.7 0.7 assign ( resid 72 and name HN )( resid 74 and name HN ) 4.8 1.0 1.0 assign ( resid 72 and name HA )( resid 73 and name HN ) 3.5 0.7 0.7 assign ( resid 72 and name HA )( resid 74 and name HN ) 5.5 3.7 0.5 assign ( resid 72 and name HA )( resid 75 and name HN ) 5.5 3.7 0.5 assign ( resid 72 and name HA )( resid 76 and name HN ) 3.6 0.7 0.7 assign ( resid 72 and name HN )( resid 75 and name HB# ) 3.8 0.8 0.8 assign ( resid 72 and name HN )( resid 69 and name HE22 ) 4.2 0.8 0.8 assign ( resid 72 and name HN )( resid 69 and name HB2 ) 4.4 0.9 0.9 assign ( resid 72 and name HN )( resid 69 and name HG# ) 4.3 0.9 0.9 assign ( resid 72 and name HN )( resid 70 and name HG# ) 5.0 1.0 1.0 assign ( resid 72 and name HN )( resid 71 and name HB1 ) 3.5 0.7 0.7 assign ( resid 72 and name HN )( resid 71 and name HB2 ) 3.4 0.7 0.7 assign ( resid 72 and name HA )( resid 71 and name HB1 ) 3.6 1.1 1.1 assign ( resid 72 and name HA )( resid 75 and name HG# ) 3.7 1.1 1.1 assign ( resid 72 and name HA )( resid 75 and name HB# ) 3.0 0.9 0.9 assign ( resid 73 and name HN )( resid 74 and name HN ) 3.4 0.7 0.7 assign ( resid 73 and name HN )( resid 75 and name HN ) 5.5 3.7 0.5 assign ( resid 73 and name HA )( resid 74 and name HN ) 3.5 1.0 1.0 assign ( resid 73 and name HA )( resid 75 and name HN ) 3.6 1.7 0.7 assign ( resid 73 and name HA )( resid 76 and name HN ) 3.3 0.7 0.7 assign ( resid 73 and name HA )( resid 77 and name HN ) 3.9 0.8 0.8 assign ( resid 73 and name HN )( resid 69 and name HG# ) 4.1 0.8 0.8 assign ( resid 73 and name HN )( resid 69 and name HE22 ) 4.5 0.9 0.9 assign ( resid 73 and name HN )( resid 70 and name HG# ) 4.9 1.0 1.0 assign ( resid 73 and name HN )( resid 72 and name HB# ) 3.4 0.7 0.7 assign ( resid 73 and name HN )( resid 72 and name HG1# ) 4.6 0.9 0.9 assign ( resid 73 and name HN )( resid 72 and name HG2# ) 4.5 0.9 0.9 assign ( resid 73 and name HN )( resid 72 and name HD1# ) 3.9 2.1 2.1 assign ( resid 73 and name HN )( resid 74 and name HB ) 4.9 1.0 1.0 assign ( resid 73 and name HN )( resid 75 and name HB# ) 3.8 0.8 0.8 assign ( resid 73 and name HN )( resid 77 and name HB2 ) 4.8 1.0 1.0 assign ( resid 74 and name HN )( resid 75 and name HN ) 3.2 0.6 0.6 assign ( resid 74 and name HN )( resid 76 and name HN ) 4.4 0.9 0.9 assign ( resid 74 and name HA )( resid 75 and name HN ) 3.3 0.7 0.7 assign ( resid 74 and name HA )( resid 76 and name HN ) 3.7 0.7 1.7 assign ( resid 74 and name HA )( resid 77 and name HN ) 4.3 0.9 0.9 assign ( resid 74 and name HG1# )( resid 70 and name HG# ) 2.7 0.8 0.8 assign ( resid 74 and name HA )( resid 71 and name HB1 or resid 73 and name HB1) 3.6 1.1 1.1 assign ( resid 74 and name HA )( resid 71 and name HB2 or resid 73 and name HB2) 3.9 1.2 1.2 assign ( resid 74 and name HN )( resid 73 and name HB1 ) 3.5 0.7 0.7 assign ( resid 74 and name HN )( resid 73 and name HB2 ) 3.4 0.7 0.7 assign ( resid 74 and name HG1 )( resid 71 and name HB1 or resid 73 and name HB1) 2.9 0.3 0.3 assign ( resid 74 and name HG1 )( resid 71 and name HB2 or resid 73 and name HB2) 2.9 0.3 0.3 assign ( resid 74 and name HN )( resid 72 and name HB ) 4.8 1.0 1.0 assign ( resid 74 and name HN )( resid 73 and name HB1 ) 3.5 0.7 0.7 assign ( resid 74 and name HN )( resid 73 and name HB2 ) 3.4 0.7 0.7 assign ( resid 74 and name HA )( resid 73 and name HA ) 3.4 1.0 1.0 assign ( resid 74 and name HN )( resid 75 and name HB# ) 3.6 0.7 0.7 assign ( resid 74 and name HN )( resid 75 and name HG# ) 4.2 0.8 0.8 assign ( resid 74 and name HN )( resid 75 and name HA ) 4.3 0.9 0.9 assign ( resid 74 and name HG2# )( resid 75 and name HB# ) 2.6 0.8 0.8 assign ( resid 75 and name HN )( resid 76 and name HN ) 5.5 3.7 0.5 assign ( resid 75 and name HN )( resid 77 and name HN ) 3.9 0.8 0.8 assign ( resid 75 and name HA )( resid 76 and name HN ) 3.5 0.7 0.7 assign ( resid 75 and name HA )( resid 77 and name HN ) 4.8 1.0 1.0 assign ( resid 75 and name HN )( resid 71 and name HB1 ) 3.9 0.8 0.8 assign ( resid 75 and name HN )( resid 72 and name HN ) 4.3 0.9 0.9 assign ( resid 75 and name HA )( resid 74 and name HG2# ) 3.3 1.0 1.0 assign ( resid 75 and name HN )( resid 74 and name HB ) 3.8 0.8 0.8 assign ( resid 75 and name HN )( resid 74 and name HG2# ) 3.4 0.7 0.7 assign ( resid 75 and name HA )( resid 74 and name HB ) 3.5 1.1 1.1 assign ( resid 75 and name HN )( resid 77 and name HB2 ) 3.9 2.1 2.1 assign ( resid 76 and name HN )( resid 77 and name HN ) 3.2 0.6 0.6 assign ( resid 76 and name HA1 )( resid 77 and name HN ) 3.7 0.7 0.7 assign ( resid 76 and name HA2 )( resid 77 and name HN ) 3.9 0.8 0.8 assign ( resid 76 and name HA1 )( resid 77 and name HG1# ) 3.7 0.7 0.7 assign ( resid 76 and name HA2 )( resid 77 and name HG2# ) 3.9 0.9 0.9 assign ( resid 76 and name HN )( resid 75 and name HB# ) 3.1 0.6 0.6 assign ( resid 76 and name HN )( resid 77 and name HB2 ) 3.9 0.8 0.8 assign ( resid 76 and name HN )( resid 77 and name HG2# ) 3.5 0.7 0.7 assign ( resid 76 and name HN)( resid 77 and name HG1# ) 3.3 0.7 0.7 assign ( resid 77 and name HN )( resid 75 and name HG# ) 4.5 0.9 0.9 assign ( resid 77 and name HN )( resid 75 and name HE ) 5.0 1.0 1.0 assign ( resid 77 and name HN )( resid 75 and name HB# ) 3.5 0.7 0.7 Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 TYR 67 1HT TYR 67 -0.170 -8.104 0.740 2 H2 TYR 67 2HT TYR 67 -0.830 -7.267 2.064 3 H3 TYR 67 3HT TYR 67 0.373 -6.540 1.111 4 HA TYR 67 HA TYR 67 -1.067 -5.933 -0.517 5 HB2 TYR 67 2HB TYR 67 -2.311 -8.585 0.231 6 HB3 TYR 67 1HB TYR 67 -3.079 -7.504 -0.933 7 HD1 TYR 67 2HD TYR 67 -0.741 -6.329 -2.303 8 HD2 TYR 67 1HD TYR 67 -1.482 -10.375 -1.064 9 HE1 TYR 67 2HE TYR 67 0.790 -7.151 -4.071 10 HE2 TYR 67 1HE TYR 67 0.047 -11.197 -2.835 11 HH TYR 67 HH TYR 67 2.210 -9.235 -4.451 12 H GLY 68 H GLY 68 -2.948 -4.632 -0.479 13 HA2 GLY 68 2HA GLY 68 -4.799 -3.540 0.475 14 HA3 GLY 68 1HA GLY 68 -4.809 -4.742 1.749 15 H GLN 69 H GLN 69 -4.342 -1.577 1.193 16 HA GLN 69 HA GLN 69 -3.445 0.187 2.449 17 HB2 GLN 69 2HB GLN 69 -4.682 -0.823 4.247 18 HB3 GLN 69 1HB GLN 69 -3.446 -2.049 4.503 19 HG2 GLN 69 2HG GLN 69 -2.781 0.884 4.691 20 HG3 GLN 69 1HG GLN 69 -3.451 0.015 6.075 21 HE21 GLN 69 1HE2 GLN 69 -0.552 0.717 4.394 22 HE22 GLN 69 2HE2 GLN 69 0.446 -0.425 5.154 23 H GLU 70 H GLU 70 -1.480 -2.783 3.156 24 HA GLU 70 HA GLU 70 0.992 -1.479 3.552 25 HB2 GLU 70 2HB GLU 70 1.199 -3.728 3.975 26 HB3 GLU 70 1HB GLU 70 -0.070 -4.143 2.830 27 HG2 GLU 70 2HG GLU 70 1.399 -4.435 1.092 28 HG3 GLU 70 1HG GLU 70 2.502 -3.187 1.675 29 H ASP 71 H ASP 71 -0.801 -2.354 0.668 30 HA ASP 71 HA ASP 71 1.188 -1.690 -1.289 31 HB2 ASP 71 2HB ASP 71 -1.347 -2.796 -1.179 32 HB3 ASP 71 1HB ASP 71 -1.627 -1.250 -1.980 33 H ILE 72 H ILE 72 -1.281 0.143 0.468 34 HA ILE 72 HA ILE 72 -1.211 2.557 -1.059 35 HB ILE 72 HB ILE 72 -1.835 1.840 1.809 36 HG12 ILE 72 2HG1 ILE 72 -3.633 2.981 -0.330 37 HG13 ILE 72 1HG1 ILE 72 -3.330 1.248 -0.197 38 HG21 ILE 72 1HG2 ILE 72 -2.914 4.366 1.320 39 HG22 ILE 72 2HG2 ILE 72 -1.256 4.476 0.732 40 HG23 ILE 72 3HG2 ILE 72 -1.572 3.993 2.400 41 HD11 ILE 72 3HD1 ILE 72 -5.156 2.840 1.321 42 HD12 ILE 72 1HD1 ILE 72 -3.914 2.235 2.416 43 HD13 ILE 72 2HD1 ILE 72 -4.858 1.107 1.444 44 H ASP 73 H ASP 73 0.945 1.139 1.291 45 HA ASP 73 HA ASP 73 2.497 3.573 1.755 46 HB2 ASP 73 2HB ASP 73 2.370 0.786 2.638 47 HB3 ASP 73 1HB ASP 73 4.028 1.355 2.437 48 H VAL 74 H VAL 74 2.935 0.568 -0.127 49 HA VAL 74 HA VAL 74 5.377 1.594 -1.299 50 HB VAL 74 HB VAL 74 5.472 -0.519 -2.325 51 HG11 VAL 74 1HG1 VAL 74 5.118 -0.407 0.320 52 HG12 VAL 74 2HG1 VAL 74 5.283 -1.952 -0.515 53 HG13 VAL 74 3HG1 VAL 74 3.679 -1.350 -0.082 54 HG21 VAL 74 3HG2 VAL 74 3.351 -0.462 -3.519 55 HG22 VAL 74 1HG2 VAL 74 2.474 -0.685 -2.007 56 HG23 VAL 74 2HG2 VAL 74 3.489 -1.980 -2.631 57 H MET 75 H MET 75 2.005 1.961 -2.029 58 HA MET 75 HA MET 75 2.573 2.403 -4.890 59 HB2 MET 75 2HB MET 75 0.145 2.269 -3.107 60 HB3 MET 75 1HB MET 75 0.007 2.890 -4.752 61 HG2 MET 75 2HG MET 75 1.550 0.409 -4.617 62 HG3 MET 75 1HG MET 75 -0.099 0.214 -4.023 63 HE1 MET 75 3HE MET 75 -2.199 -0.255 -6.261 64 HE2 MET 75 1HE MET 75 -2.361 1.494 -6.464 65 HE3 MET 75 2HE MET 75 -1.966 0.820 -4.885 66 H GLY 76 H GLY 76 1.407 4.230 -2.046 67 HA2 GLY 76 2HA GLY 76 1.437 6.755 -3.552 68 HA3 GLY 76 1HA GLY 76 1.002 6.566 -1.854 69 H LEU 77 H LEU 77 3.853 4.911 -2.370 70 HA LEU 77 HA LEU 77 5.574 7.299 -1.864 71 HB2 LEU 77 2HB LEU 77 4.597 5.472 0.072 72 HB3 LEU 77 1HB LEU 77 6.303 5.087 -0.159 73 HG LEU 77 HG LEU 77 6.670 7.659 -0.002 74 HD11 LEU 77 1HD1 LEU 77 4.769 8.850 0.230 75 HD12 LEU 77 2HD1 LEU 77 4.640 8.176 1.855 76 HD13 LEU 77 3HD1 LEU 77 3.818 7.392 0.506 77 HD21 LEU 77 3HD2 LEU 77 7.503 7.097 2.018 78 HD22 LEU 77 1HD2 LEU 77 6.655 5.557 1.879 79 HD23 LEU 77 2HD2 LEU 77 5.880 6.920 2.685 Start of MODEL 2 1 H1 TYR 67 1HT TYR 67 0.694 -5.107 0.009 2 H2 TYR 67 2HT TYR 67 0.891 -6.730 0.473 3 H3 TYR 67 3HT TYR 67 0.291 -5.592 1.584 4 HA TYR 67 HA TYR 67 -1.241 -5.836 -0.876 5 HB2 TYR 67 2HB TYR 67 -0.819 -8.053 1.141 6 HB3 TYR 67 1HB TYR 67 -2.260 -7.975 0.126 7 HD1 TYR 67 2HD TYR 67 -1.919 -7.787 -2.423 8 HD2 TYR 67 1HD TYR 67 1.180 -8.974 0.303 9 HE1 TYR 67 2HE TYR 67 -0.657 -8.802 -4.301 10 HE2 TYR 67 1HE TYR 67 2.444 -9.990 -1.575 11 HH TYR 67 HH TYR 67 1.683 -9.405 -4.832 12 H GLY 68 H GLY 68 -3.157 -4.817 -0.460 13 HA2 GLY 68 2HA GLY 68 -4.827 -3.699 0.730 14 HA3 GLY 68 1HA GLY 68 -4.604 -4.916 1.969 15 H GLN 69 H GLN 69 -4.370 -1.691 1.348 16 HA GLN 69 HA GLN 69 -3.466 0.127 2.511 17 HB2 GLN 69 2HB GLN 69 -4.621 -0.947 4.372 18 HB3 GLN 69 1HB GLN 69 -3.242 -1.998 4.673 19 HG2 GLN 69 2HG GLN 69 -2.905 0.994 4.628 20 HG3 GLN 69 1HG GLN 69 -3.466 0.176 6.091 21 HE21 GLN 69 1HE2 GLN 69 -0.678 0.953 4.211 22 HE22 GLN 69 2HE2 GLN 69 0.442 0.022 5.081 23 H GLU 70 H GLU 70 -1.391 -2.784 3.193 24 HA GLU 70 HA GLU 70 1.055 -1.391 3.494 25 HB2 GLU 70 2HB GLU 70 1.349 -3.617 3.983 26 HB3 GLU 70 1HB GLU 70 0.048 -4.107 2.903 27 HG2 GLU 70 2HG GLU 70 2.135 -5.032 2.074 28 HG3 GLU 70 1HG GLU 70 1.604 -3.774 0.963 29 H ASP 71 H ASP 71 -0.835 -2.332 0.694 30 HA ASP 71 HA ASP 71 1.120 -1.708 -1.336 31 HB2 ASP 71 2HB ASP 71 -1.391 -2.864 -1.143 32 HB3 ASP 71 1HB ASP 71 -1.721 -1.342 -1.968 33 H ILE 72 H ILE 72 -1.408 0.092 0.381 34 HA ILE 72 HA ILE 72 -1.333 2.490 -1.177 35 HB ILE 72 HB ILE 72 -2.098 1.729 1.642 36 HG12 ILE 72 2HG1 ILE 72 -3.889 2.995 -0.395 37 HG13 ILE 72 1HG1 ILE 72 -3.406 1.317 -0.640 38 HG21 ILE 72 1HG2 ILE 72 -3.192 4.205 1.340 39 HG22 ILE 72 2HG2 ILE 72 -1.641 4.437 0.533 40 HG23 ILE 72 3HG2 ILE 72 -1.691 3.901 2.213 41 HD11 ILE 72 3HD1 ILE 72 -4.244 1.946 2.114 42 HD12 ILE 72 1HD1 ILE 72 -4.671 0.573 1.093 43 HD13 ILE 72 2HD1 ILE 72 -5.523 2.107 0.911 44 H ASP 73 H ASP 73 0.799 1.071 1.150 45 HA ASP 73 HA ASP 73 2.258 3.541 1.740 46 HB2 ASP 73 2HB ASP 73 2.452 0.611 2.406 47 HB3 ASP 73 1HB ASP 73 3.829 1.666 2.727 48 H VAL 74 H VAL 74 2.771 0.601 -0.250 49 HA VAL 74 HA VAL 74 5.275 1.687 -1.237 50 HB VAL 74 HB VAL 74 5.461 -0.387 -2.339 51 HG11 VAL 74 1HG1 VAL 74 4.964 -0.348 0.304 52 HG12 VAL 74 2HG1 VAL 74 5.279 -1.850 -0.565 53 HG13 VAL 74 3HG1 VAL 74 3.617 -1.368 -0.211 54 HG21 VAL 74 3HG2 VAL 74 2.469 -0.737 -2.086 55 HG22 VAL 74 1HG2 VAL 74 3.585 -1.855 -2.863 56 HG23 VAL 74 2HG2 VAL 74 3.310 -0.261 -3.561 57 H MET 75 H MET 75 1.910 1.929 -2.182 58 HA MET 75 HA MET 75 2.570 2.448 -4.981 59 HB2 MET 75 2HB MET 75 0.191 2.277 -3.213 60 HB3 MET 75 1HB MET 75 0.019 3.340 -4.612 61 HG2 MET 75 2HG MET 75 1.205 1.203 -5.787 62 HG3 MET 75 1HG MET 75 0.310 0.390 -4.502 63 HE1 MET 75 3HE MET 75 -1.174 -0.742 -5.124 64 HE2 MET 75 1HE MET 75 -2.372 -0.570 -6.416 65 HE3 MET 75 2HE MET 75 -2.691 0.098 -4.818 66 H GLY 76 H GLY 76 1.517 4.373 -2.159 67 HA2 GLY 76 2HA GLY 76 2.164 6.867 -3.652 68 HA3 GLY 76 1HA GLY 76 1.263 6.787 -2.134 69 H LEU 77 H LEU 77 4.046 4.784 -2.377 70 HA LEU 77 HA LEU 77 5.338 5.887 -0.092 71 HB2 LEU 77 2HB LEU 77 5.503 3.607 -1.400 72 HB3 LEU 77 1HB LEU 77 6.779 4.433 -2.297 73 HG LEU 77 HG LEU 77 7.812 5.031 -0.047 74 HD11 LEU 77 1HD1 LEU 77 6.065 2.795 0.993 75 HD12 LEU 77 2HD1 LEU 77 5.606 4.489 1.164 76 HD13 LEU 77 3HD1 LEU 77 7.089 3.897 1.914 77 HD21 LEU 77 3HD2 LEU 77 8.218 2.906 -1.655 78 HD22 LEU 77 1HD2 LEU 77 7.714 2.057 -0.195 79 HD23 LEU 77 2HD2 LEU 77 9.109 3.134 -0.150 Start of MODEL 3 1 H1 TYR 67 1HT TYR 67 0.111 -7.831 0.390 2 H2 TYR 67 2HT TYR 67 -0.213 -6.634 1.550 3 H3 TYR 67 3HT TYR 67 0.742 -6.269 0.194 4 HA TYR 67 HA TYR 67 -1.053 -5.679 -0.969 5 HB2 TYR 67 2HB TYR 67 -1.973 -8.446 -0.127 6 HB3 TYR 67 1HB TYR 67 -2.739 -7.483 -1.391 7 HD1 TYR 67 1HD TYR 67 -0.299 -6.211 -2.593 8 HD2 TYR 67 2HD TYR 67 -1.060 -10.260 -1.372 9 HE1 TYR 67 1HE TYR 67 1.386 -7.019 -4.224 10 HE2 TYR 67 2HE TYR 67 0.624 -11.068 -3.004 11 HH TYR 67 HH TYR 67 2.905 -9.188 -4.372 12 H GLY 68 H GLY 68 -2.874 -4.433 -0.531 13 HA2 GLY 68 2HA GLY 68 -4.827 -3.755 0.649 14 HA3 GLY 68 1HA GLY 68 -4.514 -5.007 1.836 15 H GLN 69 H GLN 69 -4.394 -1.736 1.279 16 HA GLN 69 HA GLN 69 -3.534 0.083 2.471 17 HB2 GLN 69 2HB GLN 69 -4.712 -0.901 4.307 18 HB3 GLN 69 1HB GLN 69 -3.466 -2.116 4.564 19 HG2 GLN 69 2HG GLN 69 -2.828 0.829 4.709 20 HG3 GLN 69 1HG GLN 69 -3.466 -0.032 6.114 21 HE21 GLN 69 1HE2 GLN 69 -0.603 0.716 4.413 22 HE22 GLN 69 2HE2 GLN 69 0.424 -0.413 5.154 23 H GLU 70 H GLU 70 -1.433 -2.762 3.318 24 HA GLU 70 HA GLU 70 0.978 -1.330 3.609 25 HB2 GLU 70 2HB GLU 70 1.351 -3.526 4.137 26 HB3 GLU 70 1HB GLU 70 0.028 -4.070 3.113 27 HG2 GLU 70 2HG GLU 70 1.396 -4.412 1.292 28 HG3 GLU 70 1HG GLU 70 2.507 -3.118 1.745 29 H ASP 71 H ASP 71 -0.824 -2.376 0.802 30 HA ASP 71 HA ASP 71 1.123 -1.773 -1.223 31 HB2 ASP 71 2HB ASP 71 -1.487 -2.799 -0.985 32 HB3 ASP 71 1HB ASP 71 -1.647 -1.342 -1.968 33 H ILE 72 H ILE 72 -1.377 0.079 0.473 34 HA ILE 72 HA ILE 72 -1.322 2.453 -1.101 35 HB ILE 72 HB ILE 72 -1.971 1.778 1.770 36 HG12 ILE 72 2HG1 ILE 72 -3.715 2.801 -0.483 37 HG13 ILE 72 1HG1 ILE 72 -3.444 1.084 -0.179 38 HG21 ILE 72 1HG2 ILE 72 -3.103 4.252 1.299 39 HG22 ILE 72 2HG2 ILE 72 -1.487 4.421 0.613 40 HG23 ILE 72 3HG2 ILE 72 -1.685 3.951 2.303 41 HD11 ILE 72 3HD1 ILE 72 -5.076 3.032 1.332 42 HD12 ILE 72 1HD1 ILE 72 -4.099 1.951 2.325 43 HD13 ILE 72 2HD1 ILE 72 -5.263 1.286 1.179 44 H ASP 73 H ASP 73 0.848 1.103 1.263 45 HA ASP 73 HA ASP 73 2.373 3.564 1.703 46 HB2 ASP 73 2HB ASP 73 2.319 0.751 2.576 47 HB3 ASP 73 1HB ASP 73 3.945 1.421 2.447 48 H VAL 74 H VAL 74 2.801 0.567 -0.200 49 HA VAL 74 HA VAL 74 5.260 1.574 -1.344 50 HB VAL 74 HB VAL 74 5.294 -0.506 -2.460 51 HG11 VAL 74 1HG1 VAL 74 3.564 -1.427 -0.223 52 HG12 VAL 74 2HG1 VAL 74 4.952 -0.427 0.215 53 HG13 VAL 74 3HG1 VAL 74 5.196 -1.937 -0.662 54 HG21 VAL 74 3HG2 VAL 74 3.097 -0.325 -3.558 55 HG22 VAL 74 1HG2 VAL 74 2.309 -0.694 -2.025 56 HG23 VAL 74 2HG2 VAL 74 3.309 -1.909 -2.813 57 H MET 75 H MET 75 1.889 2.010 -2.075 58 HA MET 75 HA MET 75 2.363 2.442 -4.928 59 HB2 MET 75 2HB MET 75 0.126 2.371 -2.993 60 HB3 MET 75 1HB MET 75 -0.111 3.472 -4.350 61 HG2 MET 75 2HG MET 75 0.766 1.406 -5.757 62 HG3 MET 75 1HG MET 75 0.203 0.493 -4.357 63 HE1 MET 75 3HE MET 75 -3.006 -0.364 -5.812 64 HE2 MET 75 1HE MET 75 -2.184 -0.399 -4.245 65 HE3 MET 75 2HE MET 75 -1.303 -0.805 -5.716 66 H GLY 76 H GLY 76 1.520 4.505 -2.115 67 HA2 GLY 76 2HA GLY 76 2.074 6.921 -3.738 68 HA3 GLY 76 1HA GLY 76 1.370 6.906 -2.120 69 H LEU 77 H LEU 77 4.076 4.852 -2.395 70 HA LEU 77 HA LEU 77 5.948 7.003 -1.494 71 HB2 LEU 77 2HB LEU 77 4.565 5.353 0.227 72 HB3 LEU 77 1HB LEU 77 6.081 4.477 0.021 73 HG LEU 77 HG LEU 77 6.495 5.936 1.841 74 HD11 LEU 77 1HD1 LEU 77 8.052 6.095 -0.301 75 HD12 LEU 77 2HD1 LEU 77 8.308 7.170 1.075 76 HD13 LEU 77 3HD1 LEU 77 7.444 7.750 -0.349 77 HD21 LEU 77 3HD2 LEU 77 4.827 7.493 2.037 78 HD22 LEU 77 1HD2 LEU 77 4.715 7.743 0.294 79 HD23 LEU 77 2HD2 LEU 77 5.997 8.527 1.216 Start of MODEL 4 1 H1 TYR 67 1HT TYR 67 0.411 -7.110 -0.181 2 H2 TYR 67 2HT TYR 67 -0.675 -8.301 0.355 3 H3 TYR 67 3HT TYR 67 -0.413 -6.906 1.287 4 HA TYR 67 HA TYR 67 -1.211 -5.797 -1.020 5 HB2 TYR 67 2HB TYR 67 -2.645 -8.448 -0.637 6 HB3 TYR 67 1HB TYR 67 -3.030 -7.236 -1.860 7 HD1 TYR 67 2HD TYR 67 -0.338 -6.366 -2.716 8 HD2 TYR 67 1HD TYR 67 -1.838 -10.296 -1.853 9 HE1 TYR 67 2HE TYR 67 1.368 -7.348 -4.224 10 HE2 TYR 67 1HE TYR 67 -0.132 -11.279 -3.362 11 HH TYR 67 HH TYR 67 1.224 -10.470 -5.376 12 H GLY 68 H GLY 68 -2.829 -4.370 -0.455 13 HA2 GLY 68 2HA GLY 68 -4.860 -3.741 0.698 14 HA3 GLY 68 1HA GLY 68 -4.563 -5.024 1.854 15 H GLN 69 H GLN 69 -4.385 -1.761 1.390 16 HA GLN 69 HA GLN 69 -3.472 0.006 2.628 17 HB2 GLN 69 2HB GLN 69 -4.549 -1.048 4.486 18 HB3 GLN 69 1HB GLN 69 -3.303 -2.281 4.617 19 HG2 GLN 69 2HG GLN 69 -2.633 0.651 4.861 20 HG3 GLN 69 1HG GLN 69 -3.190 -0.275 6.258 21 HE21 GLN 69 1HE2 GLN 69 -0.430 0.577 4.464 22 HE22 GLN 69 2HE2 GLN 69 0.636 -0.595 5.069 23 H GLU 70 H GLU 70 -1.352 -2.885 3.208 24 HA GLU 70 HA GLU 70 1.090 -1.517 3.484 25 HB2 GLU 70 2HB GLU 70 1.429 -3.764 3.801 26 HB3 GLU 70 1HB GLU 70 0.071 -4.191 2.766 27 HG2 GLU 70 2HG GLU 70 1.379 -4.352 0.875 28 HG3 GLU 70 1HG GLU 70 2.532 -3.141 1.440 29 H ASP 71 H ASP 71 -0.839 -2.331 0.664 30 HA ASP 71 HA ASP 71 1.039 -1.536 -1.362 31 HB2 ASP 71 2HB ASP 71 -1.424 -2.757 -1.213 32 HB3 ASP 71 1HB ASP 71 -1.837 -1.173 -1.869 33 H ILE 72 H ILE 72 -1.449 0.137 0.534 34 HA ILE 72 HA ILE 72 -1.494 2.608 -0.890 35 HB ILE 72 HB ILE 72 -2.047 1.722 1.940 36 HG12 ILE 72 2HG1 ILE 72 -4.360 2.311 1.271 37 HG13 ILE 72 1HG1 ILE 72 -3.762 2.826 -0.306 38 HG21 ILE 72 1HG2 ILE 72 -1.442 3.907 2.457 39 HG22 ILE 72 2HG2 ILE 72 -3.138 4.125 2.030 40 HG23 ILE 72 3HG2 ILE 72 -1.877 4.512 0.858 41 HD11 ILE 72 3HD1 ILE 72 -3.070 0.605 -0.875 42 HD12 ILE 72 1HD1 ILE 72 -4.700 0.460 -0.218 43 HD13 ILE 72 2HD1 ILE 72 -3.307 0.037 0.777 44 H ASP 73 H ASP 73 0.843 1.138 1.176 45 HA ASP 73 HA ASP 73 2.287 3.643 1.722 46 HB2 ASP 73 2HB ASP 73 2.361 0.783 2.523 47 HB3 ASP 73 1HB ASP 73 3.900 1.639 2.562 48 H VAL 74 H VAL 74 2.885 0.611 -0.115 49 HA VAL 74 HA VAL 74 5.299 1.711 -1.248 50 HB VAL 74 HB VAL 74 5.470 -0.390 -2.296 51 HG11 VAL 74 1HG1 VAL 74 3.617 -1.268 -0.113 52 HG12 VAL 74 2HG1 VAL 74 5.054 -0.341 0.332 53 HG13 VAL 74 3HG1 VAL 74 5.223 -1.873 -0.526 54 HG21 VAL 74 3HG2 VAL 74 3.591 -1.851 -2.805 55 HG22 VAL 74 1HG2 VAL 74 3.304 -0.258 -3.504 56 HG23 VAL 74 2HG2 VAL 74 2.483 -0.735 -2.019 57 H MET 75 H MET 75 1.913 1.897 -2.112 58 HA MET 75 HA MET 75 2.442 2.290 -4.945 59 HB2 MET 75 2HB MET 75 0.146 2.442 -3.039 60 HB3 MET 75 1HB MET 75 -0.034 3.261 -4.589 61 HG2 MET 75 2HG MET 75 0.997 0.439 -4.510 62 HG3 MET 75 1HG MET 75 -0.736 0.739 -4.377 63 HE1 MET 75 3HE MET 75 -1.539 -0.096 -7.481 64 HE2 MET 75 1HE MET 75 -0.816 -0.785 -6.022 65 HE3 MET 75 2HE MET 75 0.072 -0.805 -7.542 66 H GLY 76 H GLY 76 1.601 4.437 -2.202 67 HA2 GLY 76 2HA GLY 76 2.325 6.778 -3.900 68 HA3 GLY 76 1HA GLY 76 1.430 6.862 -2.379 69 H LEU 77 H LEU 77 4.134 4.730 -2.451 70 HA LEU 77 HA LEU 77 5.475 5.966 -0.273 71 HB2 LEU 77 2HB LEU 77 5.651 3.597 -1.252 72 HB3 LEU 77 1HB LEU 77 6.750 4.290 -2.448 73 HG LEU 77 HG LEU 77 7.230 4.841 0.463 74 HD11 LEU 77 1HD1 LEU 77 7.433 2.225 -0.908 75 HD12 LEU 77 2HD1 LEU 77 7.319 2.589 0.814 76 HD13 LEU 77 3HD1 LEU 77 8.871 2.717 -0.014 77 HD21 LEU 77 3HD2 LEU 77 8.546 5.275 -2.061 78 HD22 LEU 77 1HD2 LEU 77 9.568 4.256 -1.047 79 HD23 LEU 77 2HD2 LEU 77 9.034 5.831 -0.460 Start of MODEL 5 1 H1 TYR 67 1HT TYR 67 -0.288 -8.049 1.014 2 H2 TYR 67 2HT TYR 67 -0.586 -6.737 2.051 3 H3 TYR 67 3HT TYR 67 0.481 -6.563 0.743 4 HA TYR 67 HA TYR 67 -1.177 -5.934 -0.589 5 HB2 TYR 67 2HB TYR 67 -2.516 -8.478 0.393 6 HB3 TYR 67 1HB TYR 67 -2.895 -7.616 -1.097 7 HD1 TYR 67 2HD TYR 67 0.341 -6.974 -1.218 8 HD2 TYR 67 1HD TYR 67 -2.159 -10.470 -1.183 9 HE1 TYR 67 2HE TYR 67 2.107 -8.250 -2.403 10 HE2 TYR 67 1HE TYR 67 -0.392 -11.743 -2.368 11 HH TYR 67 HH TYR 67 1.803 -11.722 -2.962 12 H GLY 68 H GLY 68 -2.901 -4.533 -0.408 13 HA2 GLY 68 2HA GLY 68 -4.834 -3.549 0.545 14 HA3 GLY 68 1HA GLY 68 -4.778 -4.742 1.827 15 H GLN 69 H GLN 69 -4.351 -1.559 1.187 16 HA GLN 69 HA GLN 69 -3.464 0.242 2.394 17 HB2 GLN 69 2HB GLN 69 -4.717 -0.723 4.217 18 HB3 GLN 69 1HB GLN 69 -3.458 -1.911 4.537 19 HG2 GLN 69 2HG GLN 69 -2.818 1.031 4.573 20 HG3 GLN 69 1HG GLN 69 -3.527 0.256 5.993 21 HE21 GLN 69 1HE2 GLN 69 -0.584 0.793 4.293 22 HE22 GLN 69 2HE2 GLN 69 0.389 -0.278 5.177 23 H GLU 70 H GLU 70 -1.509 -2.709 3.210 24 HA GLU 70 HA GLU 70 0.955 -1.363 3.589 25 HB2 GLU 70 2HB GLU 70 1.193 -3.576 4.141 26 HB3 GLU 70 1HB GLU 70 -0.095 -4.065 3.047 27 HG2 GLU 70 2HG GLU 70 1.348 -4.440 1.292 28 HG3 GLU 70 1HG GLU 70 2.489 -3.203 1.823 29 H ASP 71 H ASP 71 -0.801 -2.383 0.728 30 HA ASP 71 HA ASP 71 1.245 -1.822 -1.215 31 HB2 ASP 71 2HB ASP 71 -1.305 -2.911 -1.113 32 HB3 ASP 71 1HB ASP 71 -1.547 -1.405 -1.998 33 H ILE 72 H ILE 72 -1.245 0.092 0.416 34 HA ILE 72 HA ILE 72 -1.123 2.429 -1.231 35 HB ILE 72 HB ILE 72 -1.901 1.825 1.621 36 HG12 ILE 72 2HG1 ILE 72 -4.140 2.426 0.727 37 HG13 ILE 72 1HG1 ILE 72 -3.407 2.739 -0.846 38 HG21 ILE 72 1HG2 ILE 72 -1.674 3.993 2.182 39 HG22 ILE 72 2HG2 ILE 72 -2.894 4.368 0.966 40 HG23 ILE 72 3HG2 ILE 72 -1.183 4.414 0.540 41 HD11 ILE 72 3HD1 ILE 72 -3.117 0.081 0.560 42 HD12 ILE 72 1HD1 ILE 72 -2.792 0.455 -1.131 43 HD13 ILE 72 2HD1 ILE 72 -4.453 0.423 -0.538 44 H ASP 73 H ASP 73 0.950 1.115 1.247 45 HA ASP 73 HA ASP 73 2.489 3.562 1.675 46 HB2 ASP 73 2HB ASP 73 2.363 0.790 2.612 47 HB3 ASP 73 1HB ASP 73 4.022 1.351 2.407 48 H VAL 74 H VAL 74 2.903 0.552 -0.200 49 HA VAL 74 HA VAL 74 5.377 1.534 -1.340 50 HB VAL 74 HB VAL 74 5.414 -0.557 -2.425 51 HG11 VAL 74 1HG1 VAL 74 3.622 -1.443 -0.219 52 HG12 VAL 74 2HG1 VAL 74 5.019 -0.465 0.239 53 HG13 VAL 74 3HG1 VAL 74 5.253 -1.985 -0.625 54 HG21 VAL 74 3HG2 VAL 74 3.230 -0.349 -3.564 55 HG22 VAL 74 1HG2 VAL 74 2.421 -0.746 -2.049 56 HG23 VAL 74 2HG2 VAL 74 3.441 -1.941 -2.841 57 H MET 75 H MET 75 2.003 1.950 -2.098 58 HA MET 75 HA MET 75 2.607 2.492 -4.930 59 HB2 MET 75 2HB MET 75 0.232 2.127 -3.167 60 HB3 MET 75 1HB MET 75 0.002 3.113 -4.611 61 HG2 MET 75 2HG MET 75 1.537 0.714 -5.204 62 HG3 MET 75 1HG MET 75 -0.025 0.315 -4.489 63 HE1 MET 75 3HE MET 75 -0.418 -0.916 -6.229 64 HE2 MET 75 1HE MET 75 -0.173 -0.527 -7.937 65 HE3 MET 75 2HE MET 75 -1.763 -0.328 -7.204 66 H GLY 76 H GLY 76 1.304 4.276 -2.099 67 HA2 GLY 76 2HA GLY 76 1.732 6.828 -3.565 68 HA3 GLY 76 1HA GLY 76 0.809 6.646 -2.071 69 H LEU 77 H LEU 77 3.788 4.957 -2.136 70 HA LEU 77 HA LEU 77 5.329 7.193 -0.945 71 HB2 LEU 77 2HB LEU 77 3.749 5.454 0.594 72 HB3 LEU 77 1HB LEU 77 5.395 4.851 0.782 73 HG LEU 77 HG LEU 77 5.144 7.786 0.937 74 HD11 LEU 77 1HD1 LEU 77 4.115 7.855 3.103 75 HD12 LEU 77 2HD1 LEU 77 4.122 6.096 3.232 76 HD13 LEU 77 3HD1 LEU 77 3.048 6.892 2.082 77 HD21 LEU 77 3HD2 LEU 77 6.693 7.414 2.823 78 HD22 LEU 77 1HD2 LEU 77 7.231 6.528 1.395 79 HD23 LEU 77 2HD2 LEU 77 6.420 5.675 2.708 Start of MODEL 6 1 H1 TYR 67 1HT TYR 67 0.616 -6.837 -0.190 2 H2 TYR 67 2HT TYR 67 -0.285 -7.697 0.965 3 H3 TYR 67 3HT TYR 67 0.039 -6.045 1.193 4 HA TYR 67 HA TYR 67 -1.225 -5.732 -1.030 5 HB2 TYR 67 2HB TYR 67 -2.070 -8.470 -0.026 6 HB3 TYR 67 1HB TYR 67 -2.874 -7.586 -1.325 7 HD1 TYR 67 1HD TYR 67 -0.408 -6.346 -2.587 8 HD2 TYR 67 2HD TYR 67 -1.228 -10.346 -1.248 9 HE1 TYR 67 1HE TYR 67 1.242 -7.229 -4.212 10 HE2 TYR 67 2HE TYR 67 0.422 -11.227 -2.874 11 HH TYR 67 HH TYR 67 1.411 -9.887 -5.395 12 H GLY 68 H GLY 68 -2.915 -4.387 -0.527 13 HA2 GLY 68 2HA GLY 68 -4.868 -3.670 0.637 14 HA3 GLY 68 1HA GLY 68 -4.588 -4.924 1.830 15 H GLN 69 H GLN 69 -4.373 -1.659 1.253 16 HA GLN 69 HA GLN 69 -3.483 0.147 2.448 17 HB2 GLN 69 2HB GLN 69 -4.692 -0.877 4.277 18 HB3 GLN 69 1HB GLN 69 -3.389 -2.018 4.579 19 HG2 GLN 69 2HG GLN 69 -2.897 0.956 4.636 20 HG3 GLN 69 1HG GLN 69 -3.499 0.108 6.063 21 HE21 GLN 69 1HE2 GLN 69 -0.665 0.969 4.386 22 HE22 GLN 69 2HE2 GLN 69 0.409 -0.093 5.157 23 H GLU 70 H GLU 70 -1.456 -2.771 3.206 24 HA GLU 70 HA GLU 70 0.991 -1.414 3.576 25 HB2 GLU 70 2HB GLU 70 1.265 -3.643 4.034 26 HB3 GLU 70 1HB GLU 70 -0.042 -4.103 2.948 27 HG2 GLU 70 2HG GLU 70 1.365 -4.393 1.148 28 HG3 GLU 70 1HG GLU 70 2.507 -3.167 1.706 29 H ASP 71 H ASP 71 -0.802 -2.351 0.705 30 HA ASP 71 HA ASP 71 1.195 -1.698 -1.261 31 HB2 ASP 71 2HB ASP 71 -1.320 -2.843 -1.144 32 HB3 ASP 71 1HB ASP 71 -1.635 -1.307 -1.950 33 H ILE 72 H ILE 72 -1.340 0.116 0.429 34 HA ILE 72 HA ILE 72 -1.256 2.522 -1.104 35 HB ILE 72 HB ILE 72 -1.929 1.800 1.751 36 HG12 ILE 72 2HG1 ILE 72 -3.653 2.856 -0.501 37 HG13 ILE 72 1HG1 ILE 72 -3.391 1.135 -0.214 38 HG21 ILE 72 1HG2 ILE 72 -3.025 4.323 1.180 39 HG22 ILE 72 2HG2 ILE 72 -1.327 4.429 0.716 40 HG23 ILE 72 3HG2 ILE 72 -1.765 3.953 2.358 41 HD11 ILE 72 3HD1 ILE 72 -5.207 2.931 1.128 42 HD12 ILE 72 1HD1 ILE 72 -4.066 2.263 2.294 43 HD13 ILE 72 2HD1 ILE 72 -5.050 1.183 1.305 44 H ASP 73 H ASP 73 0.891 1.108 1.219 45 HA ASP 73 HA ASP 73 2.418 3.542 1.764 46 HB2 ASP 73 2HB ASP 73 2.385 0.671 2.502 47 HB3 ASP 73 1HB ASP 73 3.984 1.417 2.487 48 H VAL 74 H VAL 74 2.894 0.564 -0.159 49 HA VAL 74 HA VAL 74 5.321 1.645 -1.310 50 HB VAL 74 HB VAL 74 5.461 -0.449 -2.364 51 HG11 VAL 74 1HG1 VAL 74 5.051 -0.395 0.280 52 HG12 VAL 74 2HG1 VAL 74 5.276 -1.917 -0.586 53 HG13 VAL 74 3HG1 VAL 74 3.648 -1.367 -0.175 54 HG21 VAL 74 3HG2 VAL 74 3.531 -1.925 -2.773 55 HG22 VAL 74 1HG2 VAL 74 3.333 -0.369 -3.575 56 HG23 VAL 74 2HG2 VAL 74 2.464 -0.711 -2.079 57 H MET 75 H MET 75 1.931 1.920 -2.063 58 HA MET 75 HA MET 75 2.451 2.400 -4.906 59 HB2 MET 75 2HB MET 75 0.118 2.250 -3.043 60 HB3 MET 75 1HB MET 75 -0.103 3.177 -4.528 61 HG2 MET 75 2HG MET 75 1.093 0.408 -4.585 62 HG3 MET 75 1HG MET 75 -0.654 0.648 -4.598 63 HE1 MET 75 3HE MET 75 2.623 0.774 -7.014 64 HE2 MET 75 1HE MET 75 1.486 -0.119 -8.032 65 HE3 MET 75 2HE MET 75 1.667 -0.538 -6.329 66 H GLY 76 H GLY 76 1.386 4.325 -2.071 67 HA2 GLY 76 2HA GLY 76 1.694 6.833 -3.578 68 HA3 GLY 76 1HA GLY 76 1.214 6.692 -1.885 69 H LEU 77 H LEU 77 3.876 4.745 -2.310 70 HA LEU 77 HA LEU 77 5.611 6.403 -0.734 71 HB2 LEU 77 2HB LEU 77 5.396 3.750 -1.603 72 HB3 LEU 77 1HB LEU 77 6.900 4.323 -2.328 73 HG LEU 77 HG LEU 77 6.159 4.456 0.611 74 HD11 LEU 77 1HD1 LEU 77 8.641 3.132 -0.260 75 HD12 LEU 77 2HD1 LEU 77 7.172 2.346 -0.840 76 HD13 LEU 77 3HD1 LEU 77 7.418 2.587 0.889 77 HD21 LEU 77 3HD2 LEU 77 7.729 6.057 0.842 78 HD22 LEU 77 1HD2 LEU 77 7.887 6.123 -0.913 79 HD23 LEU 77 2HD2 LEU 77 8.915 5.039 0.024 Start of MODEL 7 1 H1 TYR 67 1HT TYR 67 -1.654 -7.690 0.964 2 H2 TYR 67 2HT TYR 67 -0.245 -7.200 0.153 3 H3 TYR 67 3HT TYR 67 -1.212 -8.438 -0.492 4 HA TYR 67 HA TYR 67 -1.365 -5.727 -1.067 5 HB2 TYR 67 2HB TYR 67 -2.662 -8.324 -1.693 6 HB3 TYR 67 1HB TYR 67 -3.580 -6.886 -2.145 7 HD1 TYR 67 2HD TYR 67 0.056 -6.641 -1.963 8 HD2 TYR 67 1HD TYR 67 -3.266 -7.474 -4.556 9 HE1 TYR 67 2HE TYR 67 1.520 -6.325 -3.938 10 HE2 TYR 67 1HE TYR 67 -1.800 -7.157 -6.533 11 HH TYR 67 HH TYR 67 0.976 -5.606 -6.526 12 H GLY 68 H GLY 68 -2.420 -4.111 -0.040 13 HA2 GLY 68 2HA GLY 68 -4.883 -3.538 0.590 14 HA3 GLY 68 1HA GLY 68 -4.651 -4.792 1.794 15 H GLN 69 H GLN 69 -4.354 -1.529 1.204 16 HA GLN 69 HA GLN 69 -3.463 0.250 2.441 17 HB2 GLN 69 2HB GLN 69 -4.672 -0.732 4.272 18 HB3 GLN 69 1HB GLN 69 -3.431 -1.953 4.530 19 HG2 GLN 69 2HG GLN 69 -2.747 0.979 4.635 20 HG3 GLN 69 1HG GLN 69 -3.414 0.162 6.053 21 HE21 GLN 69 1HE2 GLN 69 -0.520 0.800 4.346 22 HE22 GLN 69 2HE2 GLN 69 0.472 -0.335 5.123 23 H GLU 70 H GLU 70 -1.474 -2.710 3.185 24 HA GLU 70 HA GLU 70 0.989 -1.369 3.541 25 HB2 GLU 70 2HB GLU 70 1.266 -3.592 4.015 26 HB3 GLU 70 1HB GLU 70 -0.061 -4.058 2.955 27 HG2 GLU 70 2HG GLU 70 1.318 -4.364 1.130 28 HG3 GLU 70 1HG GLU 70 2.487 -3.159 1.676 29 H ASP 71 H ASP 71 -0.820 -2.307 0.686 30 HA ASP 71 HA ASP 71 1.164 -1.715 -1.302 31 HB2 ASP 71 2HB ASP 71 -1.408 -2.749 -1.145 32 HB3 ASP 71 1HB ASP 71 -1.643 -1.210 -1.974 33 H ILE 72 H ILE 72 -1.281 0.192 0.420 34 HA ILE 72 HA ILE 72 -1.126 2.581 -1.146 35 HB ILE 72 HB ILE 72 -1.917 1.866 1.670 36 HG12 ILE 72 2HG1 ILE 72 -4.071 2.941 0.744 37 HG13 ILE 72 1HG1 ILE 72 -3.272 2.890 -0.826 38 HG21 ILE 72 1HG2 ILE 72 -1.110 4.524 0.715 39 HG22 ILE 72 2HG2 ILE 72 -1.407 3.968 2.364 40 HG23 ILE 72 3HG2 ILE 72 -2.754 4.484 1.351 41 HD11 ILE 72 3HD1 ILE 72 -4.743 0.829 0.280 42 HD12 ILE 72 1HD1 ILE 72 -3.084 0.358 0.640 43 HD13 ILE 72 2HD1 ILE 72 -3.572 0.656 -1.026 44 H ASP 73 H ASP 73 0.975 1.113 1.197 45 HA ASP 73 HA ASP 73 2.563 3.531 1.688 46 HB2 ASP 73 2HB ASP 73 2.515 0.654 2.469 47 HB3 ASP 73 1HB ASP 73 4.069 1.483 2.578 48 H VAL 74 H VAL 74 2.947 0.504 -0.186 49 HA VAL 74 HA VAL 74 5.448 1.455 -1.288 50 HB VAL 74 HB VAL 74 5.494 -0.644 -2.348 51 HG11 VAL 74 1HG1 VAL 74 4.926 -0.495 0.328 52 HG12 VAL 74 2HG1 VAL 74 5.373 -1.985 -0.503 53 HG13 VAL 74 3HG1 VAL 74 3.670 -1.602 -0.231 54 HG21 VAL 74 3HG2 VAL 74 2.486 -0.755 -2.064 55 HG22 VAL 74 1HG2 VAL 74 3.491 -2.031 -2.741 56 HG23 VAL 74 2HG2 VAL 74 3.371 -0.477 -3.562 57 H MET 75 H MET 75 2.091 1.911 -2.108 58 HA MET 75 HA MET 75 2.858 2.523 -4.909 59 HB2 MET 75 2HB MET 75 0.327 1.963 -3.395 60 HB3 MET 75 1HB MET 75 0.229 2.821 -4.932 61 HG2 MET 75 2HG MET 75 2.006 0.498 -5.053 62 HG3 MET 75 1HG MET 75 0.348 0.065 -4.635 63 HE1 MET 75 3HE MET 75 1.468 -1.097 -7.247 64 HE2 MET 75 1HE MET 75 2.682 0.190 -7.228 65 HE3 MET 75 2HE MET 75 1.636 -0.019 -8.630 66 H GLY 76 H GLY 76 1.233 4.023 -2.090 67 HA2 GLY 76 2HA GLY 76 1.210 6.652 -3.414 68 HA3 GLY 76 1HA GLY 76 0.587 6.299 -1.803 69 H LEU 77 H LEU 77 3.638 4.946 -2.117 70 HA LEU 77 HA LEU 77 5.193 7.358 -1.467 71 HB2 LEU 77 2HB LEU 77 3.946 5.596 0.531 72 HB3 LEU 77 1HB LEU 77 5.679 5.818 0.781 73 HG LEU 77 HG LEU 77 3.647 8.045 0.444 74 HD11 LEU 77 1HD1 LEU 77 4.185 8.514 2.824 75 HD12 LEU 77 2HD1 LEU 77 5.202 7.073 2.863 76 HD13 LEU 77 3HD1 LEU 77 3.462 6.918 2.619 77 HD21 LEU 77 3HD2 LEU 77 5.384 9.485 0.235 78 HD22 LEU 77 1HD2 LEU 77 6.364 8.067 -0.137 79 HD23 LEU 77 2HD2 LEU 77 6.299 8.686 1.514 Start of MODEL 8 1 H1 TYR 67 1HT TYR 67 -2.126 -7.451 0.551 2 H2 TYR 67 2HT TYR 67 -0.944 -7.980 -0.549 3 H3 TYR 67 3HT TYR 67 -2.592 -8.209 -0.892 4 HA TYR 67 HA TYR 67 -1.001 -5.729 -1.013 5 HB2 TYR 67 2HB TYR 67 -2.471 -7.599 -2.716 6 HB3 TYR 67 1HB TYR 67 -2.928 -5.922 -3.013 7 HD1 TYR 67 1HD TYR 67 0.365 -7.236 -1.856 8 HD2 TYR 67 2HD TYR 67 -1.846 -5.426 -5.064 9 HE1 TYR 67 1HE TYR 67 2.474 -6.881 -3.110 10 HE2 TYR 67 2HE TYR 67 0.265 -5.069 -6.316 11 HH TYR 67 HH TYR 67 2.478 -5.812 -6.429 12 H GLY 68 H GLY 68 -2.263 -5.363 1.217 13 HA2 GLY 68 2HA GLY 68 -4.635 -3.728 0.493 14 HA3 GLY 68 1HA GLY 68 -4.751 -4.839 1.845 15 H GLN 69 H GLN 69 -4.374 -1.733 1.263 16 HA GLN 69 HA GLN 69 -3.516 0.091 2.464 17 HB2 GLN 69 2HB GLN 69 -4.637 -0.877 4.338 18 HB3 GLN 69 1HB GLN 69 -3.397 -2.107 4.553 19 HG2 GLN 69 2HG GLN 69 -2.708 0.827 4.676 20 HG3 GLN 69 1HG GLN 69 -3.325 -0.017 6.098 21 HE21 GLN 69 1HE2 GLN 69 -0.492 0.667 4.309 22 HE22 GLN 69 2HE2 GLN 69 0.532 -0.466 5.046 23 H GLU 70 H GLU 70 -1.400 -2.780 3.222 24 HA GLU 70 HA GLU 70 1.024 -1.373 3.506 25 HB2 GLU 70 2HB GLU 70 1.314 -3.613 3.946 26 HB3 GLU 70 1HB GLU 70 0.069 -4.089 2.798 27 HG2 GLU 70 2HG GLU 70 1.565 -4.053 0.973 28 HG3 GLU 70 1HG GLU 70 2.742 -3.067 1.843 29 H ASP 71 H ASP 71 -0.824 -2.322 0.692 30 HA ASP 71 HA ASP 71 1.079 -1.619 -1.331 31 HB2 ASP 71 2HB ASP 71 -1.456 -2.754 -1.111 32 HB3 ASP 71 1HB ASP 71 -1.747 -1.238 -1.963 33 H ILE 72 H ILE 72 -1.443 0.159 0.437 34 HA ILE 72 HA ILE 72 -1.396 2.572 -1.090 35 HB ILE 72 HB ILE 72 -2.121 1.774 1.721 36 HG12 ILE 72 2HG1 ILE 72 -4.335 2.732 0.884 37 HG13 ILE 72 1HG1 ILE 72 -3.569 2.875 -0.699 38 HG21 ILE 72 1HG2 ILE 72 -3.042 4.385 1.428 39 HG22 ILE 72 2HG2 ILE 72 -1.380 4.465 0.850 40 HG23 ILE 72 3HG2 ILE 72 -1.722 3.871 2.475 41 HD11 ILE 72 3HD1 ILE 72 -4.909 0.661 0.105 42 HD12 ILE 72 1HD1 ILE 72 -3.281 0.244 0.637 43 HD13 ILE 72 2HD1 ILE 72 -3.584 0.619 -1.058 44 H ASP 73 H ASP 73 0.858 1.125 1.071 45 HA ASP 73 HA ASP 73 2.345 3.600 1.609 46 HB2 ASP 73 2HB ASP 73 2.305 0.775 2.457 47 HB3 ASP 73 1HB ASP 73 3.920 1.476 2.355 48 H VAL 74 H VAL 74 2.992 0.520 -0.117 49 HA VAL 74 HA VAL 74 5.349 1.582 -1.335 50 HB VAL 74 HB VAL 74 5.435 -0.507 -2.416 51 HG11 VAL 74 1HG1 VAL 74 5.089 -0.466 0.225 52 HG12 VAL 74 2HG1 VAL 74 5.210 -1.996 -0.646 53 HG13 VAL 74 3HG1 VAL 74 3.625 -1.363 -0.189 54 HG21 VAL 74 3HG2 VAL 74 2.441 -0.744 -2.081 55 HG22 VAL 74 1HG2 VAL 74 3.488 -1.929 -2.850 56 HG23 VAL 74 2HG2 VAL 74 3.266 -0.341 -3.583 57 H MET 75 H MET 75 1.969 1.911 -2.068 58 HA MET 75 HA MET 75 2.479 2.425 -4.908 59 HB2 MET 75 2HB MET 75 0.159 2.386 -3.012 60 HB3 MET 75 1HB MET 75 -0.036 3.235 -4.544 61 HG2 MET 75 2HG MET 75 1.163 0.907 -5.358 62 HG3 MET 75 1HG MET 75 0.167 0.342 -4.016 63 HE1 MET 75 3HE MET 75 -0.309 1.389 -8.023 64 HE2 MET 75 1HE MET 75 0.592 2.418 -6.901 65 HE3 MET 75 2HE MET 75 -0.992 2.921 -7.486 66 H GLY 76 H GLY 76 1.576 4.326 -2.020 67 HA2 GLY 76 2HA GLY 76 1.960 6.843 -3.528 68 HA3 GLY 76 1HA GLY 76 1.339 6.708 -1.882 69 H LEU 77 H LEU 77 4.075 4.754 -2.284 70 HA LEU 77 HA LEU 77 5.665 6.383 -0.485 71 HB2 LEU 77 2HB LEU 77 5.839 3.977 -0.452 72 HB3 LEU 77 1HB LEU 77 6.185 3.922 -2.181 73 HG LEU 77 HG LEU 77 8.220 5.485 -1.460 74 HD11 LEU 77 1HD1 LEU 77 9.016 4.342 0.790 75 HD12 LEU 77 2HD1 LEU 77 7.285 4.140 1.052 76 HD13 LEU 77 3HD1 LEU 77 7.961 5.753 0.835 77 HD21 LEU 77 3HD2 LEU 77 9.067 3.605 -2.405 78 HD22 LEU 77 1HD2 LEU 77 7.814 2.585 -1.698 79 HD23 LEU 77 2HD2 LEU 77 9.242 3.012 -0.753 Start of MODEL 9 1 H1 TYR 67 1HT TYR 67 -3.074 -7.566 -0.477 2 H2 TYR 67 2HT TYR 67 -1.511 -7.402 0.169 3 H3 TYR 67 3HT TYR 67 -1.728 -8.063 -1.381 4 HA TYR 67 HA TYR 67 -0.994 -5.588 -1.137 5 HB2 TYR 67 2HB TYR 67 -3.169 -6.707 -2.932 6 HB3 TYR 67 1HB TYR 67 -2.272 -5.226 -3.277 7 HD1 TYR 67 1HD TYR 67 0.449 -5.933 -2.364 8 HD2 TYR 67 2HD TYR 67 -2.430 -8.255 -4.548 9 HE1 TYR 67 1HE TYR 67 2.283 -7.275 -3.360 10 HE2 TYR 67 2HE TYR 67 -0.598 -9.594 -5.543 11 HH TYR 67 HH TYR 67 2.811 -8.935 -4.729 12 H GLY 68 H GLY 68 -2.589 -5.652 1.158 13 HA2 GLY 68 2HA GLY 68 -4.700 -3.651 0.479 14 HA3 GLY 68 1HA GLY 68 -4.851 -4.774 1.812 15 H GLN 69 H GLN 69 -4.393 -1.696 1.302 16 HA GLN 69 HA GLN 69 -3.478 0.080 2.519 17 HB2 GLN 69 2HB GLN 69 -4.616 -0.940 4.368 18 HB3 GLN 69 1HB GLN 69 -3.356 -2.150 4.573 19 HG2 GLN 69 2HG GLN 69 -2.700 0.787 4.709 20 HG3 GLN 69 1HG GLN 69 -3.324 -0.059 6.129 21 HE21 GLN 69 1HE2 GLN 69 -0.485 0.607 4.328 22 HE22 GLN 69 2HE2 GLN 69 0.539 -0.518 5.077 23 H GLU 70 H GLU 70 -1.410 -2.832 3.203 24 HA GLU 70 HA GLU 70 1.038 -1.482 3.516 25 HB2 GLU 70 2HB GLU 70 1.296 -3.732 3.911 26 HB3 GLU 70 1HB GLU 70 0.020 -4.160 2.776 27 HG2 GLU 70 2HG GLU 70 1.482 -4.172 0.937 28 HG3 GLU 70 1HG GLU 70 2.688 -3.190 1.770 29 H ASP 71 H ASP 71 -0.844 -2.291 0.697 30 HA ASP 71 HA ASP 71 1.086 -1.607 -1.320 31 HB2 ASP 71 2HB ASP 71 -1.437 -2.737 -1.130 32 HB3 ASP 71 1HB ASP 71 -1.753 -1.194 -1.920 33 H ILE 72 H ILE 72 -1.425 0.184 0.459 34 HA ILE 72 HA ILE 72 -1.320 2.609 -1.050 35 HB ILE 72 HB ILE 72 -2.125 1.770 1.719 36 HG12 ILE 72 2HG1 ILE 72 -3.570 1.490 -0.338 37 HG13 ILE 72 1HG1 ILE 72 -4.313 2.462 0.934 38 HG21 ILE 72 1HG2 ILE 72 -2.977 4.390 1.562 39 HG22 ILE 72 2HG2 ILE 72 -1.341 4.494 0.913 40 HG23 ILE 72 3HG2 ILE 72 -1.610 3.835 2.528 41 HD11 ILE 72 3HD1 ILE 72 -4.159 4.409 -0.274 42 HD12 ILE 72 1HD1 ILE 72 -4.210 3.281 -1.629 43 HD13 ILE 72 2HD1 ILE 72 -2.664 3.919 -1.070 44 H ASP 73 H ASP 73 0.877 1.118 1.143 45 HA ASP 73 HA ASP 73 2.382 3.573 1.736 46 HB2 ASP 73 2HB ASP 73 2.363 0.700 2.481 47 HB3 ASP 73 1HB ASP 73 3.943 1.482 2.510 48 H VAL 74 H VAL 74 2.872 0.587 -0.184 49 HA VAL 74 HA VAL 74 5.332 1.644 -1.275 50 HB VAL 74 HB VAL 74 5.477 -0.453 -2.328 51 HG11 VAL 74 1HG1 VAL 74 5.222 -1.923 -0.551 52 HG12 VAL 74 2HG1 VAL 74 3.606 -1.326 -0.161 53 HG13 VAL 74 3HG1 VAL 74 5.031 -0.392 0.305 54 HG21 VAL 74 3HG2 VAL 74 3.319 -0.301 -3.547 55 HG22 VAL 74 1HG2 VAL 74 2.483 -0.758 -2.065 56 HG23 VAL 74 2HG2 VAL 74 3.579 -1.893 -2.838 57 H MET 75 H MET 75 1.955 1.932 -2.143 58 HA MET 75 HA MET 75 2.591 2.418 -4.965 59 HB2 MET 75 2HB MET 75 0.217 2.176 -3.210 60 HB3 MET 75 1HB MET 75 0.020 3.279 -4.569 61 HG2 MET 75 2HG MET 75 1.219 1.217 -5.839 62 HG3 MET 75 1HG MET 75 0.382 0.332 -4.564 63 HE1 MET 75 3HE MET 75 0.480 0.618 -7.583 64 HE2 MET 75 1HE MET 75 -0.562 1.842 -8.318 65 HE3 MET 75 2HE MET 75 -1.151 0.197 -8.094 66 H GLY 76 H GLY 76 1.497 4.339 -2.148 67 HA2 GLY 76 2HA GLY 76 1.916 6.845 -3.664 68 HA3 GLY 76 1HA GLY 76 1.225 6.719 -2.046 69 H LEU 77 H LEU 77 4.016 4.827 -2.442 70 HA LEU 77 HA LEU 77 5.514 6.395 -0.517 71 HB2 LEU 77 2HB LEU 77 5.433 3.789 -1.557 72 HB3 LEU 77 1HB LEU 77 7.011 4.415 -2.041 73 HG LEU 77 HG LEU 77 5.887 4.417 0.776 74 HD11 LEU 77 1HD1 LEU 77 8.152 2.995 0.936 75 HD12 LEU 77 2HD1 LEU 77 7.753 2.655 -0.749 76 HD13 LEU 77 3HD1 LEU 77 6.609 2.241 0.529 77 HD21 LEU 77 3HD2 LEU 77 8.718 5.101 0.019 78 HD22 LEU 77 1HD2 LEU 77 7.814 5.557 1.463 79 HD23 LEU 77 2HD2 LEU 77 7.467 6.341 -0.078 Start of MODEL 10 1 H1 TYR 67 1HT TYR 67 0.205 -6.910 -0.314 2 H2 TYR 67 2HT TYR 67 -0.919 -8.177 -0.195 3 H3 TYR 67 3HT TYR 67 -0.818 -7.009 1.034 4 HA TYR 67 HA TYR 67 -1.283 -5.507 -1.195 5 HB2 TYR 67 2HB TYR 67 -2.353 -8.283 -1.383 6 HB3 TYR 67 1HB TYR 67 -3.439 -6.984 -1.870 7 HD1 TYR 67 2HD TYR 67 0.284 -7.172 -2.150 8 HD2 TYR 67 1HD TYR 67 -3.473 -7.084 -4.229 9 HE1 TYR 67 2HE TYR 67 1.485 -6.972 -4.308 10 HE2 TYR 67 1HE TYR 67 -2.271 -6.885 -6.389 11 HH TYR 67 HH TYR 67 0.873 -7.599 -6.816 12 H GLY 68 H GLY 68 -2.749 -3.993 -0.466 13 HA2 GLY 68 2HA GLY 68 -4.935 -3.500 0.599 14 HA3 GLY 68 1HA GLY 68 -4.599 -4.801 1.727 15 H GLN 69 H GLN 69 -4.374 -1.497 1.225 16 HA GLN 69 HA GLN 69 -3.428 0.262 2.443 17 HB2 GLN 69 2HB GLN 69 -4.669 -0.749 4.258 18 HB3 GLN 69 1HB GLN 69 -3.396 -1.928 4.551 19 HG2 GLN 69 2HG GLN 69 -2.823 1.031 4.628 20 HG3 GLN 69 1HG GLN 69 -3.450 0.193 6.050 21 HE21 GLN 69 1HE2 GLN 69 -0.593 0.930 4.306 22 HE22 GLN 69 2HE2 GLN 69 0.452 -0.143 5.102 23 H GLU 70 H GLU 70 -1.476 -2.711 3.200 24 HA GLU 70 HA GLU 70 0.996 -1.389 3.567 25 HB2 GLU 70 2HB GLU 70 1.284 -3.606 4.050 26 HB3 GLU 70 1HB GLU 70 -0.083 -4.068 3.042 27 HG2 GLU 70 2HG GLU 70 1.235 -4.408 1.169 28 HG3 GLU 70 1HG GLU 70 2.460 -3.249 1.690 29 H ASP 71 H ASP 71 -0.841 -2.274 0.727 30 HA ASP 71 HA ASP 71 1.159 -1.745 -1.269 31 HB2 ASP 71 2HB ASP 71 -1.492 -2.646 -1.076 32 HB3 ASP 71 1HB ASP 71 -1.587 -1.163 -2.020 33 H ILE 72 H ILE 72 -1.301 0.205 0.392 34 HA ILE 72 HA ILE 72 -1.088 2.604 -1.120 35 HB ILE 72 HB ILE 72 -1.829 1.887 1.714 36 HG12 ILE 72 2HG1 ILE 72 -3.394 3.045 -0.609 37 HG13 ILE 72 1HG1 ILE 72 -3.353 1.335 -0.179 38 HG21 ILE 72 1HG2 ILE 72 -1.538 4.013 2.383 39 HG22 ILE 72 2HG2 ILE 72 -2.746 4.495 1.193 40 HG23 ILE 72 3HG2 ILE 72 -1.035 4.499 0.763 41 HD11 ILE 72 3HD1 ILE 72 -4.870 1.632 1.462 42 HD12 ILE 72 1HD1 ILE 72 -5.117 3.262 0.833 43 HD13 ILE 72 2HD1 ILE 72 -3.961 2.984 2.135 44 H ASP 73 H ASP 73 0.967 1.111 1.253 45 HA ASP 73 HA ASP 73 2.605 3.487 1.748 46 HB2 ASP 73 2HB ASP 73 2.581 0.578 2.489 47 HB3 ASP 73 1HB ASP 73 4.064 1.503 2.730 48 H VAL 74 H VAL 74 2.834 0.518 -0.225 49 HA VAL 74 HA VAL 74 5.420 1.392 -1.248 50 HB VAL 74 HB VAL 74 5.406 -0.709 -2.346 51 HG11 VAL 74 1HG1 VAL 74 5.084 -0.568 0.323 52 HG12 VAL 74 2HG1 VAL 74 5.237 -2.111 -0.518 53 HG13 VAL 74 3HG1 VAL 74 3.639 -1.500 -0.077 54 HG21 VAL 74 3HG2 VAL 74 3.312 -2.071 -2.555 55 HG22 VAL 74 1HG2 VAL 74 3.281 -0.581 -3.496 56 HG23 VAL 74 2HG2 VAL 74 2.410 -0.679 -1.970 57 H MET 75 H MET 75 2.111 2.000 -2.071 58 HA MET 75 HA MET 75 2.910 2.570 -4.882 59 HB2 MET 75 2HB MET 75 0.437 1.788 -3.422 60 HB3 MET 75 1HB MET 75 0.223 2.823 -4.833 61 HG2 MET 75 2HG MET 75 2.011 1.010 -5.806 62 HG3 MET 75 1HG MET 75 1.101 0.001 -4.681 63 HE1 MET 75 3HE MET 75 -1.288 -1.364 -6.386 64 HE2 MET 75 1HE MET 75 -2.151 -0.215 -5.354 65 HE3 MET 75 2HE MET 75 -0.621 -0.907 -4.821 66 H GLY 76 H GLY 76 1.263 4.011 -2.049 67 HA2 GLY 76 2HA GLY 76 0.833 6.576 -3.334 68 HA3 GLY 76 1HA GLY 76 0.662 6.247 -1.611 69 H LEU 77 H LEU 77 3.607 5.082 -2.178 70 HA LEU 77 HA LEU 77 4.912 7.617 -1.329 71 HB2 LEU 77 2HB LEU 77 5.109 4.799 -0.786 72 HB3 LEU 77 1HB LEU 77 6.676 5.390 -1.340 73 HG LEU 77 HG LEU 77 6.446 5.609 1.116 74 HD11 LEU 77 1HD1 LEU 77 7.886 7.225 0.114 75 HD12 LEU 77 2HD1 LEU 77 6.838 8.141 1.196 76 HD13 LEU 77 3HD1 LEU 77 6.527 8.138 -0.541 77 HD21 LEU 77 3HD2 LEU 77 4.093 5.882 1.404 78 HD22 LEU 77 1HD2 LEU 77 4.043 7.256 0.300 79 HD23 LEU 77 2HD2 LEU 77 4.800 7.424 1.884 Start of MODEL 11 1 H1 TYR 67 1HT TYR 67 0.743 -4.924 0.047 2 H2 TYR 67 2HT TYR 67 0.984 -6.599 0.181 3 H3 TYR 67 3HT TYR 67 0.339 -5.725 1.487 4 HA TYR 67 HA TYR 67 -1.118 -5.612 -1.052 5 HB2 TYR 67 2HB TYR 67 -2.149 -7.819 -0.467 6 HB3 TYR 67 1HB TYR 67 -0.438 -7.955 -0.873 7 HD1 TYR 67 2HD TYR 67 1.260 -8.275 0.910 8 HD2 TYR 67 1HD TYR 67 -2.947 -8.214 1.777 9 HE1 TYR 67 2HE TYR 67 1.704 -9.274 3.134 10 HE2 TYR 67 1HE TYR 67 -2.501 -9.216 4.001 11 HH TYR 67 HH TYR 67 -0.940 -9.855 5.450 12 H GLY 68 H GLY 68 -3.061 -4.637 -0.607 13 HA2 GLY 68 2HA GLY 68 -4.808 -3.688 0.625 14 HA3 GLY 68 1HA GLY 68 -4.522 -4.929 1.827 15 H GLN 69 H GLN 69 -4.395 -1.664 1.256 16 HA GLN 69 HA GLN 69 -3.520 0.159 2.432 17 HB2 GLN 69 2HB GLN 69 -4.712 -0.815 4.279 18 HB3 GLN 69 1HB GLN 69 -3.446 -2.001 4.568 19 HG2 GLN 69 2HG GLN 69 -2.841 0.950 4.630 20 HG3 GLN 69 1HG GLN 69 -3.489 0.134 6.055 21 HE21 GLN 69 1HE2 GLN 69 -0.607 0.801 4.316 22 HE22 GLN 69 2HE2 GLN 69 0.413 -0.281 5.131 23 H GLU 70 H GLU 70 -1.454 -2.710 3.276 24 HA GLU 70 HA GLU 70 0.977 -1.319 3.592 25 HB2 GLU 70 2HB GLU 70 1.232 -3.543 4.120 26 HB3 GLU 70 1HB GLU 70 -0.010 -4.043 2.978 27 HG2 GLU 70 2HG GLU 70 2.111 -4.961 2.251 28 HG3 GLU 70 1HG GLU 70 1.642 -3.694 1.122 29 H ASP 71 H ASP 71 -0.846 -2.301 0.768 30 HA ASP 71 HA ASP 71 1.126 -1.718 -1.238 31 HB2 ASP 71 2HB ASP 71 -1.473 -2.738 -1.037 32 HB3 ASP 71 1HB ASP 71 -1.652 -1.252 -1.970 33 H ILE 72 H ILE 72 -1.375 0.167 0.435 34 HA ILE 72 HA ILE 72 -1.253 2.545 -1.131 35 HB ILE 72 HB ILE 72 -1.952 1.857 1.721 36 HG12 ILE 72 2HG1 ILE 72 -4.201 2.477 0.954 37 HG13 ILE 72 1HG1 ILE 72 -3.543 2.975 -0.606 38 HG21 ILE 72 1HG2 ILE 72 -2.899 4.447 1.234 39 HG22 ILE 72 2HG2 ILE 72 -1.212 4.480 0.723 40 HG23 ILE 72 3HG2 ILE 72 -1.630 3.988 2.367 41 HD11 ILE 72 3HD1 ILE 72 -4.531 0.676 -0.656 42 HD12 ILE 72 1HD1 ILE 72 -3.320 0.168 0.522 43 HD13 ILE 72 2HD1 ILE 72 -2.820 0.700 -1.084 44 H ASP 73 H ASP 73 0.892 1.121 1.197 45 HA ASP 73 HA ASP 73 2.482 3.545 1.652 46 HB2 ASP 73 2HB ASP 73 2.414 0.692 2.473 47 HB3 ASP 73 1HB ASP 73 4.005 1.452 2.476 48 H VAL 74 H VAL 74 2.865 0.507 -0.206 49 HA VAL 74 HA VAL 74 5.347 1.450 -1.343 50 HB VAL 74 HB VAL 74 5.348 -0.641 -2.436 51 HG11 VAL 74 1HG1 VAL 74 5.210 -2.046 -0.622 52 HG12 VAL 74 2HG1 VAL 74 3.580 -1.508 -0.210 53 HG13 VAL 74 3HG1 VAL 74 4.976 -0.522 0.236 54 HG21 VAL 74 3HG2 VAL 74 3.207 -0.478 -3.586 55 HG22 VAL 74 1HG2 VAL 74 2.352 -0.696 -2.061 56 HG23 VAL 74 2HG2 VAL 74 3.302 -2.016 -2.730 57 H MET 75 H MET 75 2.002 1.969 -2.114 58 HA MET 75 HA MET 75 2.650 2.476 -4.952 59 HB2 MET 75 2HB MET 75 0.228 2.175 -3.231 60 HB3 MET 75 1HB MET 75 0.057 3.135 -4.700 61 HG2 MET 75 2HG MET 75 1.541 0.636 -5.116 62 HG3 MET 75 1HG MET 75 -0.119 0.381 -4.576 63 HE1 MET 75 3HE MET 75 -1.886 -0.007 -6.307 64 HE2 MET 75 1HE MET 75 -2.375 1.400 -7.261 65 HE3 MET 75 2HE MET 75 -2.124 1.553 -5.524 66 H GLY 76 H GLY 76 1.369 4.261 -2.120 67 HA2 GLY 76 2HA GLY 76 1.798 6.818 -3.561 68 HA3 GLY 76 1HA GLY 76 0.933 6.633 -2.036 69 H LEU 77 H LEU 77 3.875 4.895 -2.201 70 HA LEU 77 HA LEU 77 5.506 7.107 -1.087 71 HB2 LEU 77 2HB LEU 77 3.928 5.534 0.560 72 HB3 LEU 77 1HB LEU 77 5.495 4.730 0.640 73 HG LEU 77 HG LEU 77 6.215 7.374 0.829 74 HD11 LEU 77 1HD1 LEU 77 3.485 6.971 2.034 75 HD12 LEU 77 2HD1 LEU 77 4.087 8.335 1.091 76 HD13 LEU 77 3HD1 LEU 77 4.618 8.110 2.759 77 HD21 LEU 77 3HD2 LEU 77 7.201 6.495 2.657 78 HD22 LEU 77 1HD2 LEU 77 6.248 5.030 2.413 79 HD23 LEU 77 2HD2 LEU 77 5.640 6.315 3.457 Start of MODEL 12 1 H1 TYR 67 1HT TYR 67 -0.023 -7.764 -0.187 2 H2 TYR 67 2HT TYR 67 -1.339 -8.301 0.743 3 H3 TYR 67 3HT TYR 67 -0.449 -6.940 1.235 4 HA TYR 67 HA TYR 67 -1.175 -5.792 -0.847 5 HB2 TYR 67 2HB TYR 67 -2.994 -8.219 -0.943 6 HB3 TYR 67 1HB TYR 67 -2.935 -6.904 -2.115 7 HD1 TYR 67 1HD TYR 67 0.034 -6.493 -2.269 8 HD2 TYR 67 2HD TYR 67 -2.320 -10.088 -2.249 9 HE1 TYR 67 1HE TYR 67 1.830 -7.676 -3.505 10 HE2 TYR 67 2HE TYR 67 -0.524 -11.270 -3.483 11 HH TYR 67 HH TYR 67 2.435 -9.560 -4.509 12 H GLY 68 H GLY 68 -2.663 -4.221 -0.329 13 HA2 GLY 68 2HA GLY 68 -4.877 -3.602 0.581 14 HA3 GLY 68 1HA GLY 68 -4.654 -4.847 1.794 15 H GLN 69 H GLN 69 -4.367 -1.594 1.193 16 HA GLN 69 HA GLN 69 -3.488 0.199 2.418 17 HB2 GLN 69 2HB GLN 69 -4.703 -0.765 4.246 18 HB3 GLN 69 1HB GLN 69 -3.480 -2.002 4.509 19 HG2 GLN 69 2HG GLN 69 -2.761 0.920 4.638 20 HG3 GLN 69 1HG GLN 69 -3.460 0.106 6.041 21 HE21 GLN 69 1HE2 GLN 69 -0.535 0.666 4.331 22 HE22 GLN 69 2HE2 GLN 69 0.428 -0.472 5.141 23 H GLU 70 H GLU 70 -1.481 -2.731 3.217 24 HA GLU 70 HA GLU 70 0.969 -1.377 3.574 25 HB2 GLU 70 2HB GLU 70 1.281 -3.595 4.041 26 HB3 GLU 70 1HB GLU 70 -0.054 -4.074 2.998 27 HG2 GLU 70 2HG GLU 70 1.313 -4.398 1.168 28 HG3 GLU 70 1HG GLU 70 2.466 -3.162 1.674 29 H ASP 71 H ASP 71 -0.811 -2.320 0.702 30 HA ASP 71 HA ASP 71 1.205 -1.690 -1.245 31 HB2 ASP 71 2HB ASP 71 -1.309 -2.816 -1.173 32 HB3 ASP 71 1HB ASP 71 -1.619 -1.259 -1.941 33 H ILE 72 H ILE 72 -1.312 0.164 0.438 34 HA ILE 72 HA ILE 72 -1.163 2.559 -1.113 35 HB ILE 72 HB ILE 72 -1.920 1.850 1.719 36 HG12 ILE 72 2HG1 ILE 72 -3.448 3.015 -0.626 37 HG13 ILE 72 1HG1 ILE 72 -3.440 1.311 -0.170 38 HG21 ILE 72 1HG2 ILE 72 -2.856 4.401 1.419 39 HG22 ILE 72 2HG2 ILE 72 -1.275 4.521 0.645 40 HG23 ILE 72 3HG2 ILE 72 -1.400 3.980 2.321 41 HD11 ILE 72 3HD1 ILE 72 -4.073 2.532 2.213 42 HD12 ILE 72 1HD1 ILE 72 -5.251 1.844 1.094 43 HD13 ILE 72 2HD1 ILE 72 -4.888 3.570 1.044 44 H ASP 73 H ASP 73 0.951 1.078 1.192 45 HA ASP 73 HA ASP 73 2.535 3.480 1.752 46 HB2 ASP 73 2HB ASP 73 2.325 0.689 2.581 47 HB3 ASP 73 1HB ASP 73 4.004 1.177 2.354 48 H VAL 74 H VAL 74 2.963 0.495 -0.174 49 HA VAL 74 HA VAL 74 5.411 1.529 -1.316 50 HB VAL 74 HB VAL 74 5.505 -0.562 -2.379 51 HG11 VAL 74 1HG1 VAL 74 5.284 -2.029 -0.600 52 HG12 VAL 74 2HG1 VAL 74 3.666 -1.447 -0.197 53 HG13 VAL 74 3HG1 VAL 74 5.087 -0.505 0.267 54 HG21 VAL 74 3HG2 VAL 74 3.370 -0.423 -3.588 55 HG22 VAL 74 1HG2 VAL 74 2.503 -0.766 -2.094 56 HG23 VAL 74 2HG2 VAL 74 3.546 -1.991 -2.805 57 H MET 75 H MET 75 2.045 1.923 -2.063 58 HA MET 75 HA MET 75 2.666 2.469 -4.900 59 HB2 MET 75 2HB MET 75 0.207 2.164 -3.191 60 HB3 MET 75 1HB MET 75 0.076 2.888 -4.794 61 HG2 MET 75 2HG MET 75 1.714 0.550 -4.999 62 HG3 MET 75 1HG MET 75 0.241 0.118 -4.130 63 HE1 MET 75 3HE MET 75 1.187 -0.878 -7.212 64 HE2 MET 75 1HE MET 75 -0.497 -1.120 -7.693 65 HE3 MET 75 2HE MET 75 0.019 -1.509 -6.055 66 H GLY 76 H GLY 76 1.330 4.180 -2.041 67 HA2 GLY 76 2HA GLY 76 1.308 6.738 -3.481 68 HA3 GLY 76 1HA GLY 76 0.873 6.499 -1.788 69 H LEU 77 H LEU 77 3.769 4.950 -2.259 70 HA LEU 77 HA LEU 77 5.316 7.384 -1.423 71 HB2 LEU 77 2HB LEU 77 4.680 5.319 0.153 72 HB3 LEU 77 1HB LEU 77 6.096 4.607 -0.621 73 HG LEU 77 HG LEU 77 6.965 5.691 1.295 74 HD11 LEU 77 1HD1 LEU 77 8.370 7.427 0.407 75 HD12 LEU 77 2HD1 LEU 77 7.204 7.807 -0.859 76 HD13 LEU 77 3HD1 LEU 77 8.088 6.281 -0.905 77 HD21 LEU 77 3HD2 LEU 77 4.647 7.269 1.064 78 HD22 LEU 77 1HD2 LEU 77 5.993 8.399 0.920 79 HD23 LEU 77 2HD2 LEU 77 5.863 7.359 2.338 Start of MODEL 13 1 H1 TYR 67 1HT TYR 67 -0.675 -6.889 1.645 2 H2 TYR 67 2HT TYR 67 0.349 -6.950 0.292 3 H3 TYR 67 3HT TYR 67 -0.745 -8.215 0.590 4 HA TYR 67 HA TYR 67 -1.170 -5.736 -0.791 5 HB2 TYR 67 2HB TYR 67 -2.374 -8.474 -0.446 6 HB3 TYR 67 1HB TYR 67 -3.258 -7.235 -1.340 7 HD1 TYR 67 1HD TYR 67 -1.241 -5.737 -2.748 8 HD2 TYR 67 2HD TYR 67 -1.415 -9.960 -1.978 9 HE1 TYR 67 1HE TYR 67 0.178 -6.160 -4.739 10 HE2 TYR 67 2HE TYR 67 0.002 -10.382 -3.969 11 HH TYR 67 HH TYR 67 1.758 -7.989 -5.516 12 H GLY 68 H GLY 68 -2.919 -4.310 -0.500 13 HA2 GLY 68 2HA GLY 68 -4.903 -3.490 0.565 14 HA3 GLY 68 1HA GLY 68 -4.730 -4.733 1.788 15 H GLN 69 H GLN 69 -4.362 -1.504 1.200 16 HA GLN 69 HA GLN 69 -3.412 0.268 2.406 17 HB2 GLN 69 2HB GLN 69 -4.635 -0.642 4.245 18 HB3 GLN 69 1HB GLN 69 -3.474 -1.941 4.486 19 HG2 GLN 69 2HG GLN 69 -2.643 0.954 4.667 20 HG3 GLN 69 1HG GLN 69 -3.327 0.114 6.059 21 HE21 GLN 69 1HE2 GLN 69 -0.428 0.695 4.348 22 HE22 GLN 69 2HE2 GLN 69 0.525 -0.503 5.075 23 H GLU 70 H GLU 70 -1.483 -2.699 3.216 24 HA GLU 70 HA GLU 70 1.014 -1.454 3.549 25 HB2 GLU 70 2HB GLU 70 1.213 -3.696 3.979 26 HB3 GLU 70 1HB GLU 70 -0.116 -4.096 2.898 27 HG2 GLU 70 2HG GLU 70 1.273 -4.403 1.080 28 HG3 GLU 70 1HG GLU 70 2.468 -3.242 1.661 29 H ASP 71 H ASP 71 -0.819 -2.281 0.677 30 HA ASP 71 HA ASP 71 1.211 -1.669 -1.271 31 HB2 ASP 71 2HB ASP 71 -1.313 -2.777 -1.200 32 HB3 ASP 71 1HB ASP 71 -1.613 -1.215 -1.962 33 H ILE 72 H ILE 72 -1.297 0.187 0.416 34 HA ILE 72 HA ILE 72 -1.161 2.601 -1.092 35 HB ILE 72 HB ILE 72 -1.823 1.889 1.774 36 HG12 ILE 72 2HG1 ILE 72 -3.599 2.985 -0.410 37 HG13 ILE 72 1HG1 ILE 72 -3.292 1.257 -0.237 38 HG21 ILE 72 1HG2 ILE 72 -2.412 4.580 0.568 39 HG22 ILE 72 2HG2 ILE 72 -0.911 4.297 1.448 40 HG23 ILE 72 3HG2 ILE 72 -2.461 4.094 2.262 41 HD11 ILE 72 3HD1 ILE 72 -4.783 1.115 1.443 42 HD12 ILE 72 1HD1 ILE 72 -5.199 2.807 1.166 43 HD13 ILE 72 2HD1 ILE 72 -3.947 2.385 2.336 44 H ASP 73 H ASP 73 0.974 1.099 1.184 45 HA ASP 73 HA ASP 73 2.562 3.506 1.727 46 HB2 ASP 73 2HB ASP 73 2.461 0.638 2.482 47 HB3 ASP 73 1HB ASP 73 4.062 1.376 2.513 48 H VAL 74 H VAL 74 2.984 0.492 -0.164 49 HA VAL 74 HA VAL 74 5.462 1.488 -1.275 50 HB VAL 74 HB VAL 74 5.548 -0.606 -2.331 51 HG11 VAL 74 1HG1 VAL 74 5.237 -2.094 -0.566 52 HG12 VAL 74 2HG1 VAL 74 3.671 -1.400 -0.132 53 HG13 VAL 74 3HG1 VAL 74 5.162 -0.555 0.292 54 HG21 VAL 74 3HG2 VAL 74 3.582 -2.016 -2.775 55 HG22 VAL 74 1HG2 VAL 74 3.432 -0.448 -3.566 56 HG23 VAL 74 2HG2 VAL 74 2.543 -0.780 -2.081 57 H MET 75 H MET 75 2.104 1.898 -2.099 58 HA MET 75 HA MET 75 2.868 2.537 -4.896 59 HB2 MET 75 2HB MET 75 0.363 1.885 -3.391 60 HB3 MET 75 1HB MET 75 0.218 2.816 -4.880 61 HG2 MET 75 2HG MET 75 2.053 0.598 -5.231 62 HG3 MET 75 1HG MET 75 0.480 0.029 -4.672 63 HE1 MET 75 3HE MET 75 -0.301 -0.743 -8.217 64 HE2 MET 75 1HE MET 75 -0.162 -1.233 -6.523 65 HE3 MET 75 2HE MET 75 1.287 -0.990 -7.495 66 H GLY 76 H GLY 76 1.247 3.985 -2.055 67 HA2 GLY 76 2HA GLY 76 0.962 6.591 -3.317 68 HA3 GLY 76 1HA GLY 76 0.682 6.232 -1.612 69 H LEU 77 H LEU 77 3.629 4.966 -2.110 70 HA LEU 77 HA LEU 77 4.996 7.530 -1.368 71 HB2 LEU 77 2HB LEU 77 4.679 5.333 0.139 72 HB3 LEU 77 1HB LEU 77 6.129 4.839 -0.737 73 HG LEU 77 HG LEU 77 6.321 7.600 0.161 74 HD11 LEU 77 1HD1 LEU 77 6.067 7.409 2.445 75 HD12 LEU 77 2HD1 LEU 77 6.418 5.680 2.446 76 HD13 LEU 77 3HD1 LEU 77 4.832 6.258 1.933 77 HD21 LEU 77 3HD2 LEU 77 8.088 5.807 -0.577 78 HD22 LEU 77 1HD2 LEU 77 8.001 5.289 1.106 79 HD23 LEU 77 2HD2 LEU 77 8.500 6.934 0.714 Start of MODEL 14 1 H1 TYR 67 1HT TYR 67 -0.499 -8.132 -0.618 2 H2 TYR 67 2HT TYR 67 -2.087 -8.606 -0.240 3 H3 TYR 67 3HT TYR 67 -1.146 -7.783 0.910 4 HA TYR 67 HA TYR 67 -1.075 -5.851 -0.701 5 HB2 TYR 67 2HB TYR 67 -2.978 -7.823 -1.967 6 HB3 TYR 67 1HB TYR 67 -3.115 -6.096 -2.304 7 HD1 TYR 67 2HD TYR 67 -0.904 -9.060 -2.569 8 HD2 TYR 67 1HD TYR 67 -1.474 -4.938 -3.633 9 HE1 TYR 67 2HE TYR 67 0.955 -9.224 -4.201 10 HE2 TYR 67 1HE TYR 67 0.384 -5.102 -5.266 11 HH TYR 67 HH TYR 67 2.156 -8.164 -5.733 12 H GLY 68 H GLY 68 -2.467 -4.152 -0.093 13 HA2 GLY 68 2HA GLY 68 -4.863 -3.657 0.690 14 HA3 GLY 68 1HA GLY 68 -4.558 -4.901 1.886 15 H GLN 69 H GLN 69 -4.355 -1.636 1.261 16 HA GLN 69 HA GLN 69 -3.482 0.179 2.466 17 HB2 GLN 69 2HB GLN 69 -4.631 -0.777 4.335 18 HB3 GLN 69 1HB GLN 69 -3.410 -2.023 4.555 19 HG2 GLN 69 2HG GLN 69 -2.684 0.899 4.695 20 HG3 GLN 69 1HG GLN 69 -3.324 0.059 6.109 21 HE21 GLN 69 1HE2 GLN 69 -0.470 0.701 4.342 22 HE22 GLN 69 2HE2 GLN 69 0.531 -0.456 5.073 23 H GLU 70 H GLU 70 -1.428 -2.719 3.234 24 HA GLU 70 HA GLU 70 1.025 -1.371 3.515 25 HB2 GLU 70 2HB GLU 70 1.301 -3.602 3.967 26 HB3 GLU 70 1HB GLU 70 -0.019 -4.061 2.896 27 HG2 GLU 70 2HG GLU 70 1.372 -4.363 1.086 28 HG3 GLU 70 1HG GLU 70 2.501 -3.111 1.611 29 H ASP 71 H ASP 71 -0.825 -2.337 0.690 30 HA ASP 71 HA ASP 71 1.085 -1.696 -1.347 31 HB2 ASP 71 2HB ASP 71 -1.497 -2.727 -1.107 32 HB3 ASP 71 1HB ASP 71 -1.725 -1.207 -1.970 33 H ILE 72 H ILE 72 -1.362 0.158 0.428 34 HA ILE 72 HA ILE 72 -1.262 2.569 -1.101 35 HB ILE 72 HB ILE 72 -1.926 1.855 1.759 36 HG12 ILE 72 2HG1 ILE 72 -3.722 3.059 -0.338 37 HG13 ILE 72 1HG1 ILE 72 -3.373 1.330 -0.348 38 HG21 ILE 72 1HG2 ILE 72 -2.968 4.398 1.245 39 HG22 ILE 72 2HG2 ILE 72 -1.293 4.481 0.699 40 HG23 ILE 72 3HG2 ILE 72 -1.660 4.004 2.359 41 HD11 ILE 72 3HD1 ILE 72 -3.971 1.992 2.333 42 HD12 ILE 72 1HD1 ILE 72 -4.962 1.049 1.220 43 HD13 ILE 72 2HD1 ILE 72 -5.194 2.793 1.346 44 H ASP 73 H ASP 73 0.894 1.110 1.193 45 HA ASP 73 HA ASP 73 2.450 3.549 1.688 46 HB2 ASP 73 2HB ASP 73 2.491 0.654 2.445 47 HB3 ASP 73 1HB ASP 73 3.986 1.573 2.615 48 H VAL 74 H VAL 74 2.865 0.540 -0.214 49 HA VAL 74 HA VAL 74 5.379 1.513 -1.268 50 HB VAL 74 HB VAL 74 5.457 -0.583 -2.341 51 HG11 VAL 74 1HG1 VAL 74 3.656 -1.606 -0.254 52 HG12 VAL 74 2HG1 VAL 74 4.827 -0.426 0.340 53 HG13 VAL 74 3HG1 VAL 74 5.386 -1.886 -0.479 54 HG21 VAL 74 3HG2 VAL 74 3.319 -0.421 -3.546 55 HG22 VAL 74 1HG2 VAL 74 2.455 -0.756 -2.047 56 HG23 VAL 74 2HG2 VAL 74 3.487 -1.989 -2.760 57 H MET 75 H MET 75 2.025 1.911 -2.163 58 HA MET 75 HA MET 75 2.794 2.490 -4.957 59 HB2 MET 75 2HB MET 75 0.301 2.047 -3.375 60 HB3 MET 75 1HB MET 75 0.161 3.046 -4.822 61 HG2 MET 75 2HG MET 75 1.688 0.990 -5.765 62 HG3 MET 75 1HG MET 75 0.686 0.148 -4.584 63 HE1 MET 75 3HE MET 75 -1.599 1.893 -4.328 64 HE2 MET 75 1HE MET 75 -2.206 0.280 -4.734 65 HE3 MET 75 2HE MET 75 -2.814 1.696 -5.589 66 H GLY 76 H GLY 76 1.349 4.155 -2.138 67 HA2 GLY 76 2HA GLY 76 1.634 6.761 -3.514 68 HA3 GLY 76 1HA GLY 76 0.847 6.496 -1.958 69 H LEU 77 H LEU 77 3.818 4.873 -2.172 70 HA LEU 77 HA LEU 77 5.473 7.133 -1.250 71 HB2 LEU 77 2HB LEU 77 3.896 5.625 0.545 72 HB3 LEU 77 1HB LEU 77 5.550 5.051 0.763 73 HG LEU 77 HG LEU 77 5.067 8.003 0.589 74 HD11 LEU 77 1HD1 LEU 77 4.927 7.802 3.205 75 HD12 LEU 77 2HD1 LEU 77 4.317 6.184 2.862 76 HD13 LEU 77 3HD1 LEU 77 3.463 7.598 2.243 77 HD21 LEU 77 3HD2 LEU 77 7.095 6.102 1.694 78 HD22 LEU 77 1HD2 LEU 77 6.905 7.661 2.496 79 HD23 LEU 77 2HD2 LEU 77 7.338 7.595 0.788 Start of MODEL 15 1 H1 TYR 67 1HT TYR 67 -1.505 -7.565 0.890 2 H2 TYR 67 2HT TYR 67 -1.789 -8.334 -0.599 3 H3 TYR 67 3HT TYR 67 -3.064 -7.566 0.221 4 HA TYR 67 HA TYR 67 -0.765 -5.896 -0.444 5 HB2 TYR 67 2HB TYR 67 -2.675 -7.184 -2.406 6 HB3 TYR 67 1HB TYR 67 -1.799 -5.700 -2.784 7 HD1 TYR 67 2HD TYR 67 0.689 -5.695 -2.876 8 HD2 TYR 67 1HD TYR 67 -1.558 -9.314 -2.325 9 HE1 TYR 67 2HE TYR 67 2.691 -7.031 -3.477 10 HE2 TYR 67 1HE TYR 67 0.443 -10.650 -2.927 11 HH TYR 67 HH TYR 67 3.504 -9.464 -2.944 12 H GLY 68 H GLY 68 -2.827 -5.723 1.530 13 HA2 GLY 68 2HA GLY 68 -4.567 -3.613 0.340 14 HA3 GLY 68 1HA GLY 68 -5.010 -4.554 1.751 15 H GLN 69 H GLN 69 -4.334 -1.604 1.082 16 HA GLN 69 HA GLN 69 -3.485 0.234 2.276 17 HB2 GLN 69 2HB GLN 69 -4.720 -0.641 4.126 18 HB3 GLN 69 1HB GLN 69 -3.551 -1.923 4.415 19 HG2 GLN 69 2HG GLN 69 -2.740 0.980 4.544 20 HG3 GLN 69 1HG GLN 69 -3.460 0.175 5.941 21 HE21 GLN 69 1HE2 GLN 69 -0.516 0.701 4.269 22 HE22 GLN 69 2HE2 GLN 69 0.419 -0.466 5.071 23 H GLU 70 H GLU 70 -1.517 -2.686 3.186 24 HA GLU 70 HA GLU 70 0.953 -1.391 3.546 25 HB2 GLU 70 2HB GLU 70 1.028 -3.656 4.037 26 HB3 GLU 70 1HB GLU 70 -0.071 -4.072 2.724 27 HG2 GLU 70 2HG GLU 70 1.621 -4.379 1.231 28 HG3 GLU 70 1HG GLU 70 2.565 -3.033 1.870 29 H ASP 71 H ASP 71 -0.794 -2.322 0.654 30 HA ASP 71 HA ASP 71 1.219 -1.710 -1.290 31 HB2 ASP 71 2HB ASP 71 -1.298 -2.818 -1.209 32 HB3 ASP 71 1HB ASP 71 -1.613 -1.259 -1.972 33 H ILE 72 H ILE 72 -1.293 0.176 0.369 34 HA ILE 72 HA ILE 72 -1.127 2.572 -1.178 35 HB ILE 72 HB ILE 72 -1.855 1.890 1.674 36 HG12 ILE 72 2HG1 ILE 72 -3.542 3.070 -0.535 37 HG13 ILE 72 1HG1 ILE 72 -3.308 1.329 -0.361 38 HG21 ILE 72 1HG2 ILE 72 -1.575 4.034 2.283 39 HG22 ILE 72 2HG2 ILE 72 -2.835 4.454 1.124 40 HG23 ILE 72 3HG2 ILE 72 -1.141 4.498 0.637 41 HD11 ILE 72 3HD1 ILE 72 -3.939 2.137 2.214 42 HD12 ILE 72 1HD1 ILE 72 -5.056 1.390 1.072 43 HD13 ILE 72 2HD1 ILE 72 -4.981 3.146 1.212 44 H ASP 73 H ASP 73 0.950 1.105 1.192 45 HA ASP 73 HA ASP 73 2.553 3.495 1.726 46 HB2 ASP 73 2HB ASP 73 2.357 0.680 2.534 47 HB3 ASP 73 1HB ASP 73 4.025 1.235 2.387 48 H VAL 74 H VAL 74 2.958 0.500 -0.190 49 HA VAL 74 HA VAL 74 5.413 1.505 -1.344 50 HB VAL 74 HB VAL 74 5.455 -0.570 -2.446 51 HG11 VAL 74 1HG1 VAL 74 5.124 -0.550 0.197 52 HG12 VAL 74 2HG1 VAL 74 5.228 -2.070 -0.692 53 HG13 VAL 74 3HG1 VAL 74 3.651 -1.430 -0.221 54 HG21 VAL 74 3HG2 VAL 74 3.461 -1.967 -2.841 55 HG22 VAL 74 1HG2 VAL 74 3.311 -0.392 -3.617 56 HG23 VAL 74 2HG2 VAL 74 2.456 -0.721 -2.111 57 H MET 75 H MET 75 2.040 1.945 -2.069 58 HA MET 75 HA MET 75 2.665 2.544 -4.898 59 HB2 MET 75 2HB MET 75 0.217 2.158 -3.197 60 HB3 MET 75 1HB MET 75 0.060 3.004 -4.736 61 HG2 MET 75 2HG MET 75 1.684 0.721 -5.210 62 HG3 MET 75 1HG MET 75 0.296 0.178 -4.268 63 HE1 MET 75 3HE MET 75 0.198 -1.244 -6.089 64 HE2 MET 75 1HE MET 75 -0.303 -0.907 -7.751 65 HE3 MET 75 2HE MET 75 -1.509 -1.044 -6.475 66 H GLY 76 H GLY 76 1.305 4.179 -2.011 67 HA2 GLY 76 2HA GLY 76 1.303 6.786 -3.341 68 HA3 GLY 76 1HA GLY 76 0.897 6.485 -1.650 69 H LEU 77 H LEU 77 3.766 4.929 -2.204 70 HA LEU 77 HA LEU 77 5.366 7.322 -1.352 71 HB2 LEU 77 2HB LEU 77 4.694 5.370 0.284 72 HB3 LEU 77 1HB LEU 77 5.976 4.488 -0.549 73 HG LEU 77 HG LEU 77 6.434 7.253 0.569 74 HD11 LEU 77 1HD1 LEU 77 6.229 4.649 1.977 75 HD12 LEU 77 2HD1 LEU 77 6.023 6.286 2.602 76 HD13 LEU 77 3HD1 LEU 77 7.644 5.626 2.373 77 HD21 LEU 77 3HD2 LEU 77 8.799 6.152 0.692 78 HD22 LEU 77 1HD2 LEU 77 8.185 6.653 -0.884 79 HD23 LEU 77 2HD2 LEU 77 8.120 4.955 -0.411 Start of MODEL 16 1 H1 TYR 67 1HT TYR 67 -1.610 -8.292 -0.603 2 H2 TYR 67 2HT TYR 67 -3.234 -7.878 -0.881 3 H3 TYR 67 3HT TYR 67 -2.532 -7.596 0.641 4 HA TYR 67 HA TYR 67 -0.992 -5.980 -0.395 5 HB2 TYR 67 2HB TYR 67 -2.608 -6.956 -2.744 6 HB3 TYR 67 1HB TYR 67 -1.852 -5.363 -2.786 7 HD1 TYR 67 2HD TYR 67 0.588 -5.115 -2.741 8 HD2 TYR 67 1HD TYR 67 -1.265 -8.990 -2.723 9 HE1 TYR 67 2HE TYR 67 2.766 -6.159 -3.305 10 HE2 TYR 67 1HE TYR 67 0.913 -10.034 -3.287 11 HH TYR 67 HH TYR 67 3.017 -9.534 -4.162 12 H GLY 68 H GLY 68 -2.739 -5.583 1.480 13 HA2 GLY 68 2HA GLY 68 -4.625 -3.541 0.393 14 HA3 GLY 68 1HA GLY 68 -5.017 -4.529 1.785 15 H GLN 69 H GLN 69 -4.344 -1.556 1.167 16 HA GLN 69 HA GLN 69 -3.471 0.243 2.389 17 HB2 GLN 69 2HB GLN 69 -4.653 -0.679 4.251 18 HB3 GLN 69 1HB GLN 69 -3.453 -1.943 4.491 19 HG2 GLN 69 2HG GLN 69 -2.662 0.961 4.591 20 HG3 GLN 69 1HG GLN 69 -3.346 0.169 6.014 21 HE21 GLN 69 1HE2 GLN 69 -0.448 0.686 4.269 22 HE22 GLN 69 2HE2 GLN 69 0.507 -0.482 5.042 23 H GLU 70 H GLU 70 -1.490 -2.705 3.153 24 HA GLU 70 HA GLU 70 0.986 -1.410 3.495 25 HB2 GLU 70 2HB GLU 70 1.116 -3.670 3.945 26 HB3 GLU 70 1HB GLU 70 -0.068 -4.079 2.710 27 HG2 GLU 70 2HG GLU 70 1.551 -4.051 0.983 28 HG3 GLU 70 1HG GLU 70 2.717 -3.173 1.975 29 H ASP 71 H ASP 71 -0.807 -2.302 0.607 30 HA ASP 71 HA ASP 71 1.203 -1.658 -1.334 31 HB2 ASP 71 2HB ASP 71 -1.277 -2.810 -1.290 32 HB3 ASP 71 1HB ASP 71 -1.650 -1.228 -1.975 33 H ILE 72 H ILE 72 -1.306 0.212 0.361 34 HA ILE 72 HA ILE 72 -1.111 2.604 -1.200 35 HB ILE 72 HB ILE 72 -1.993 1.870 1.580 36 HG12 ILE 72 2HG1 ILE 72 -3.402 1.536 -0.494 37 HG13 ILE 72 1HG1 ILE 72 -4.151 2.575 0.722 38 HG21 ILE 72 1HG2 ILE 72 -2.793 4.493 1.315 39 HG22 ILE 72 2HG2 ILE 72 -1.152 4.548 0.674 40 HG23 ILE 72 3HG2 ILE 72 -1.441 3.957 2.312 41 HD11 ILE 72 3HD1 ILE 72 -2.430 3.922 -1.295 42 HD12 ILE 72 1HD1 ILE 72 -3.939 4.463 -0.559 43 HD13 ILE 72 2HD1 ILE 72 -3.970 3.285 -1.871 44 H ASP 73 H ASP 73 0.974 1.107 1.104 45 HA ASP 73 HA ASP 73 2.546 3.517 1.688 46 HB2 ASP 73 2HB ASP 73 2.392 0.681 2.469 47 HB3 ASP 73 1HB ASP 73 4.039 1.306 2.391 48 H VAL 74 H VAL 74 3.017 0.510 -0.199 49 HA VAL 74 HA VAL 74 5.476 1.537 -1.311 50 HB VAL 74 HB VAL 74 5.591 -0.551 -2.366 51 HG11 VAL 74 1HG1 VAL 74 3.677 -1.399 -0.225 52 HG12 VAL 74 2HG1 VAL 74 5.133 -0.520 0.253 53 HG13 VAL 74 3HG1 VAL 74 5.272 -2.048 -0.618 54 HG21 VAL 74 3HG2 VAL 74 3.443 -0.336 -3.606 55 HG22 VAL 74 1HG2 VAL 74 2.591 -0.832 -2.145 56 HG23 VAL 74 2HG2 VAL 74 3.692 -1.949 -2.943 57 H MET 75 H MET 75 2.102 1.875 -2.140 58 HA MET 75 HA MET 75 2.822 2.522 -4.934 59 HB2 MET 75 2HB MET 75 0.311 2.058 -3.347 60 HB3 MET 75 1HB MET 75 0.208 2.882 -4.902 61 HG2 MET 75 2HG MET 75 1.667 0.902 -5.774 62 HG3 MET 75 1HG MET 75 1.123 0.077 -4.313 63 HE1 MET 75 3HE MET 75 0.637 1.209 -7.682 64 HE2 MET 75 1HE MET 75 -0.551 2.431 -7.209 65 HE3 MET 75 2HE MET 75 -1.055 1.018 -8.132 66 H GLY 76 H GLY 76 1.274 4.077 -2.097 67 HA2 GLY 76 2HA GLY 76 1.580 6.718 -3.433 68 HA3 GLY 76 1HA GLY 76 0.592 6.404 -2.004 69 H LEU 77 H LEU 77 3.696 4.936 -2.012 70 HA LEU 77 HA LEU 77 5.163 7.150 -0.808 71 HB2 LEU 77 2HB LEU 77 3.278 6.023 0.799 72 HB3 LEU 77 1HB LEU 77 4.658 4.987 1.163 73 HG LEU 77 HG LEU 77 5.757 7.538 1.152 74 HD11 LEU 77 1HD1 LEU 77 3.003 7.908 1.383 75 HD12 LEU 77 2HD1 LEU 77 4.247 9.070 1.843 76 HD13 LEU 77 3HD1 LEU 77 3.580 7.969 3.049 77 HD21 LEU 77 3HD2 LEU 77 5.646 7.202 3.700 78 HD22 LEU 77 1HD2 LEU 77 6.405 5.912 2.768 79 HD23 LEU 77 2HD2 LEU 77 4.751 5.722 3.351 Start of MODEL 17 1 H1 TYR 67 1HT TYR 67 -1.828 -8.402 -0.772 2 H2 TYR 67 2HT TYR 67 -3.334 -7.852 -0.211 3 H3 TYR 67 3HT TYR 67 -1.935 -7.603 0.721 4 HA TYR 67 HA TYR 67 -1.114 -5.955 -0.700 5 HB2 TYR 67 2HB TYR 67 -2.663 -7.610 -2.562 6 HB3 TYR 67 1HB TYR 67 -2.805 -5.885 -2.900 7 HD1 TYR 67 1HD TYR 67 -0.031 -8.088 -1.648 8 HD2 TYR 67 2HD TYR 67 -1.323 -5.210 -4.564 9 HE1 TYR 67 1HE TYR 67 2.232 -8.099 -2.662 10 HE2 TYR 67 2HE TYR 67 0.939 -5.223 -5.578 11 HH TYR 67 HH TYR 67 3.534 -7.291 -4.260 12 H GLY 68 H GLY 68 -2.617 -5.482 1.399 13 HA2 GLY 68 2HA GLY 68 -4.679 -3.570 0.405 14 HA3 GLY 68 1HA GLY 68 -4.998 -4.584 1.798 15 H GLN 69 H GLN 69 -4.363 -1.580 1.157 16 HA GLN 69 HA GLN 69 -3.466 0.220 2.363 17 HB2 GLN 69 2HB GLN 69 -4.701 -0.718 4.198 18 HB3 GLN 69 1HB GLN 69 -3.474 -1.947 4.486 19 HG2 GLN 69 2HG GLN 69 -2.774 0.982 4.573 20 HG3 GLN 69 1HG GLN 69 -3.460 0.178 5.988 21 HE21 GLN 69 1HE2 GLN 69 -0.548 0.779 4.299 22 HE22 GLN 69 2HE2 GLN 69 0.430 -0.354 5.095 23 H GLU 70 H GLU 70 -1.488 -2.746 3.146 24 HA GLU 70 HA GLU 70 0.941 -1.324 3.519 25 HB2 GLU 70 2HB GLU 70 1.839 -3.449 3.650 26 HB3 GLU 70 1HB GLU 70 0.141 -3.896 3.749 27 HG2 GLU 70 2HG GLU 70 1.616 -3.743 1.109 28 HG3 GLU 70 1HG GLU 70 1.564 -5.210 2.083 29 H ASP 71 H ASP 71 -0.831 -2.290 0.667 30 HA ASP 71 HA ASP 71 1.234 -1.728 -1.275 31 HB2 ASP 71 2HB ASP 71 -1.244 -2.886 -1.284 32 HB3 ASP 71 1HB ASP 71 -1.614 -1.303 -1.962 33 H ILE 72 H ILE 72 -1.296 0.149 0.367 34 HA ILE 72 HA ILE 72 -1.141 2.535 -1.192 35 HB ILE 72 HB ILE 72 -1.899 1.834 1.643 36 HG12 ILE 72 2HG1 ILE 72 -3.471 2.959 -0.693 37 HG13 ILE 72 1HG1 ILE 72 -3.387 1.247 -0.279 38 HG21 ILE 72 1HG2 ILE 72 -2.875 4.396 1.184 39 HG22 ILE 72 2HG2 ILE 72 -1.210 4.475 0.609 40 HG23 ILE 72 3HG2 ILE 72 -1.551 3.973 2.268 41 HD11 ILE 72 3HD1 ILE 72 -5.385 2.683 0.624 42 HD12 ILE 72 1HD1 ILE 72 -4.207 3.249 1.809 43 HD13 ILE 72 2HD1 ILE 72 -4.598 1.532 1.702 44 H ASP 73 H ASP 73 0.931 1.099 1.202 45 HA ASP 73 HA ASP 73 2.500 3.506 1.742 46 HB2 ASP 73 2HB ASP 73 2.476 0.606 2.432 47 HB3 ASP 73 1HB ASP 73 4.031 1.432 2.548 48 H VAL 74 H VAL 74 2.919 0.543 -0.218 49 HA VAL 74 HA VAL 74 5.403 1.557 -1.307 50 HB VAL 74 HB VAL 74 5.486 -0.519 -2.398 51 HG11 VAL 74 1HG1 VAL 74 3.621 -1.420 -0.249 52 HG12 VAL 74 2HG1 VAL 74 5.041 -0.492 0.243 53 HG13 VAL 74 3HG1 VAL 74 5.241 -2.005 -0.644 54 HG21 VAL 74 3HG2 VAL 74 3.546 -1.906 -2.918 55 HG22 VAL 74 1HG2 VAL 74 3.331 -0.296 -3.602 56 HG23 VAL 74 2HG2 VAL 74 2.486 -0.749 -2.123 57 H MET 75 H MET 75 2.028 1.936 -2.118 58 HA MET 75 HA MET 75 2.705 2.546 -4.926 59 HB2 MET 75 2HB MET 75 0.224 2.205 -3.261 60 HB3 MET 75 1HB MET 75 0.111 2.987 -4.837 61 HG2 MET 75 2HG MET 75 1.489 0.929 -5.677 62 HG3 MET 75 1HG MET 75 0.934 0.167 -4.186 63 HE1 MET 75 3HE MET 75 -0.225 0.257 -7.967 64 HE2 MET 75 1HE MET 75 0.404 1.780 -7.325 65 HE3 MET 75 2HE MET 75 -1.286 1.652 -7.802 66 H GLY 76 H GLY 76 1.358 4.193 -2.046 67 HA2 GLY 76 2HA GLY 76 1.405 6.793 -3.421 68 HA3 GLY 76 1HA GLY 76 0.883 6.510 -1.761 69 H LEU 77 H LEU 77 3.807 4.952 -2.228 70 HA LEU 77 HA LEU 77 5.448 7.344 -1.540 71 HB2 LEU 77 2HB LEU 77 4.418 5.377 0.280 72 HB3 LEU 77 1HB LEU 77 6.171 5.206 0.204 73 HG LEU 77 HG LEU 77 5.349 8.004 0.291 74 HD11 LEU 77 1HD1 LEU 77 4.431 6.099 2.446 75 HD12 LEU 77 2HD1 LEU 77 3.513 7.377 1.650 76 HD13 LEU 77 3HD1 LEU 77 4.782 7.791 2.803 77 HD21 LEU 77 3HD2 LEU 77 7.562 7.745 0.849 78 HD22 LEU 77 1HD2 LEU 77 7.304 6.145 1.546 79 HD23 LEU 77 2HD2 LEU 77 6.888 7.587 2.472 Start of MODEL 18 1 H1 TYR 67 1HT TYR 67 -0.047 -5.831 1.462 2 H2 TYR 67 2HT TYR 67 0.560 -5.568 -0.103 3 H3 TYR 67 3HT TYR 67 0.409 -7.149 0.497 4 HA TYR 67 HA TYR 67 -1.442 -5.787 -1.026 5 HB2 TYR 67 2HB TYR 67 -2.517 -7.895 -0.917 6 HB3 TYR 67 1HB TYR 67 -0.828 -8.274 -0.585 7 HD1 TYR 67 1HD TYR 67 -0.152 -8.101 1.998 8 HD2 TYR 67 2HD TYR 67 -4.136 -8.739 0.528 9 HE1 TYR 67 1HE TYR 67 -0.800 -9.078 4.183 10 HE2 TYR 67 2HE TYR 67 -4.786 -9.716 2.714 11 HH TYR 67 HH TYR 67 -4.062 -9.666 5.037 12 H GLY 68 H GLY 68 -3.170 -4.510 -0.562 13 HA2 GLY 68 2HA GLY 68 -4.919 -3.524 0.653 14 HA3 GLY 68 1HA GLY 68 -4.708 -4.772 1.864 15 H GLN 69 H GLN 69 -4.356 -1.533 1.253 16 HA GLN 69 HA GLN 69 -3.413 0.244 2.451 17 HB2 GLN 69 2HB GLN 69 -4.632 -0.734 4.289 18 HB3 GLN 69 1HB GLN 69 -3.374 -1.933 4.567 19 HG2 GLN 69 2HG GLN 69 -2.739 1.012 4.631 20 HG3 GLN 69 1HG GLN 69 -3.387 0.197 6.059 21 HE21 GLN 69 1HE2 GLN 69 -0.507 0.826 4.293 22 HE22 GLN 69 2HE2 GLN 69 0.504 -0.269 5.103 23 H GLU 70 H GLU 70 -1.466 -2.730 3.189 24 HA GLU 70 HA GLU 70 1.011 -1.410 3.538 25 HB2 GLU 70 2HB GLU 70 1.263 -3.629 4.045 26 HB3 GLU 70 1HB GLU 70 -0.072 -4.094 2.997 27 HG2 GLU 70 2HG GLU 70 1.297 -4.444 1.174 28 HG3 GLU 70 1HG GLU 70 2.482 -3.247 1.699 29 H ASP 71 H ASP 71 -0.819 -2.355 0.693 30 HA ASP 71 HA ASP 71 1.196 -1.784 -1.285 31 HB2 ASP 71 2HB ASP 71 -1.343 -2.872 -1.163 32 HB3 ASP 71 1HB ASP 71 -1.620 -1.332 -1.978 33 H ILE 72 H ILE 72 -1.276 0.108 0.397 34 HA ILE 72 HA ILE 72 -1.149 2.482 -1.191 35 HB ILE 72 HB ILE 72 -1.915 1.810 1.652 36 HG12 ILE 72 2HG1 ILE 72 -3.473 2.792 -0.757 37 HG13 ILE 72 1HG1 ILE 72 -3.380 1.113 -0.228 38 HG21 ILE 72 1HG2 ILE 72 -1.127 4.391 0.748 39 HG22 ILE 72 2HG2 ILE 72 -1.906 3.970 2.275 40 HG23 ILE 72 3HG2 ILE 72 -2.885 4.393 0.871 41 HD11 ILE 72 3HD1 ILE 72 -5.446 2.353 0.554 42 HD12 ILE 72 1HD1 ILE 72 -4.386 3.360 1.539 43 HD13 ILE 72 2HD1 ILE 72 -4.493 1.627 1.847 44 H ASP 73 H ASP 73 0.917 1.106 1.258 45 HA ASP 73 HA ASP 73 2.454 3.544 1.745 46 HB2 ASP 73 2HB ASP 73 2.516 0.646 2.479 47 HB3 ASP 73 1HB ASP 73 4.018 1.555 2.636 48 H VAL 74 H VAL 74 2.870 0.572 -0.193 49 HA VAL 74 HA VAL 74 5.381 1.565 -1.253 50 HB VAL 74 HB VAL 74 5.478 -0.528 -2.320 51 HG11 VAL 74 1HG1 VAL 74 5.319 -1.919 -0.505 52 HG12 VAL 74 2HG1 VAL 74 3.637 -1.477 -0.196 53 HG13 VAL 74 3HG1 VAL 74 4.944 -0.417 0.339 54 HG21 VAL 74 3HG2 VAL 74 2.484 -0.783 -2.025 55 HG22 VAL 74 1HG2 VAL 74 3.553 -1.933 -2.817 56 HG23 VAL 74 2HG2 VAL 74 3.309 -0.333 -3.515 57 H MET 75 H MET 75 2.015 1.920 -2.136 58 HA MET 75 HA MET 75 2.770 2.514 -4.931 59 HB2 MET 75 2HB MET 75 0.297 2.005 -3.345 60 HB3 MET 75 1HB MET 75 0.126 2.991 -4.798 61 HG2 MET 75 2HG MET 75 1.822 0.697 -5.314 62 HG3 MET 75 1HG MET 75 0.259 0.184 -4.680 63 HE1 MET 75 3HE MET 75 1.106 -0.738 -7.391 64 HE2 MET 75 1HE MET 75 2.140 0.661 -7.715 65 HE3 MET 75 2HE MET 75 0.806 0.278 -8.799 66 H GLY 76 H GLY 76 1.329 4.154 -2.090 67 HA2 GLY 76 2HA GLY 76 1.391 6.751 -3.483 68 HA3 GLY 76 1HA GLY 76 0.803 6.467 -1.844 69 H LEU 77 H LEU 77 3.762 4.942 -2.198 70 HA LEU 77 HA LEU 77 5.310 7.358 -1.358 71 HB2 LEU 77 2HB LEU 77 4.275 5.376 0.343 72 HB3 LEU 77 1HB LEU 77 5.984 4.974 0.167 73 HG LEU 77 HG LEU 77 5.686 6.519 2.044 74 HD11 LEU 77 1HD1 LEU 77 7.752 7.046 1.210 75 HD12 LEU 77 2HD1 LEU 77 6.953 8.565 0.805 76 HD13 LEU 77 3HD1 LEU 77 7.138 7.313 -0.423 77 HD21 LEU 77 3HD2 LEU 77 4.590 8.487 0.017 78 HD22 LEU 77 1HD2 LEU 77 4.701 8.701 1.765 79 HD23 LEU 77 2HD2 LEU 77 3.567 7.532 1.090 Start of MODEL 19 1 H1 TYR 67 1HT TYR 67 -1.852 -7.619 -0.389 2 H2 TYR 67 2HT TYR 67 -2.055 -7.872 -2.057 3 H3 TYR 67 3HT TYR 67 -3.388 -7.458 -1.090 4 HA TYR 67 HA TYR 67 -1.129 -5.592 -1.123 5 HB2 TYR 67 2HB TYR 67 -3.093 -6.093 -3.380 6 HB3 TYR 67 1HB TYR 67 -2.056 -4.669 -3.268 7 HD1 TYR 67 1HD TYR 67 0.424 -5.896 -2.145 8 HD2 TYR 67 2HD TYR 67 -2.214 -7.247 -5.254 9 HE1 TYR 67 1HE TYR 67 2.287 -7.168 -3.173 10 HE2 TYR 67 2HE TYR 67 -0.350 -8.519 -6.283 11 HH TYR 67 HH TYR 67 2.170 -8.396 -6.297 12 H GLY 68 H GLY 68 -2.468 -5.377 0.986 13 HA2 GLY 68 2HA GLY 68 -4.753 -3.536 0.436 14 HA3 GLY 68 1HA GLY 68 -4.825 -4.711 1.733 15 H GLN 69 H GLN 69 -4.387 -1.580 1.244 16 HA GLN 69 HA GLN 69 -3.458 0.180 2.475 17 HB2 GLN 69 2HB GLN 69 -4.645 -0.840 4.300 18 HB3 GLN 69 1HB GLN 69 -3.388 -2.052 4.531 19 HG2 GLN 69 2HG GLN 69 -2.741 0.888 4.676 20 HG3 GLN 69 1HG GLN 69 -3.378 0.037 6.088 21 HE21 GLN 69 1HE2 GLN 69 -0.515 0.740 4.350 22 HE22 GLN 69 2HE2 GLN 69 0.503 -0.392 5.098 23 H GLU 70 H GLU 70 -1.423 -2.766 3.172 24 HA GLU 70 HA GLU 70 0.995 -1.328 3.517 25 HB2 GLU 70 2HB GLU 70 1.909 -3.446 3.607 26 HB3 GLU 70 1HB GLU 70 0.218 -3.920 3.696 27 HG2 GLU 70 2HG GLU 70 1.663 -3.671 1.047 28 HG3 GLU 70 1HG GLU 70 1.687 -5.157 1.992 29 H ASP 71 H ASP 71 -0.845 -2.243 0.713 30 HA ASP 71 HA ASP 71 1.138 -1.671 -1.303 31 HB2 ASP 71 2HB ASP 71 -1.427 -2.726 -1.132 32 HB3 ASP 71 1HB ASP 71 -1.674 -1.190 -1.961 33 H ILE 72 H ILE 72 -1.339 0.195 0.429 34 HA ILE 72 HA ILE 72 -1.224 2.605 -1.090 35 HB ILE 72 HB ILE 72 -1.908 1.850 1.748 36 HG12 ILE 72 2HG1 ILE 72 -3.529 3.002 -0.541 37 HG13 ILE 72 1HG1 ILE 72 -3.458 1.291 -0.117 38 HG21 ILE 72 1HG2 ILE 72 -2.889 4.436 1.312 39 HG22 ILE 72 2HG2 ILE 72 -1.204 4.498 0.795 40 HG23 ILE 72 3HG2 ILE 72 -1.607 3.971 2.429 41 HD11 ILE 72 3HD1 ILE 72 -4.070 3.025 2.171 42 HD12 ILE 72 1HD1 ILE 72 -4.878 1.555 1.630 43 HD13 ILE 72 2HD1 ILE 72 -5.284 3.104 0.894 44 H ASP 73 H ASP 73 0.920 1.126 1.199 45 HA ASP 73 HA ASP 73 2.501 3.539 1.733 46 HB2 ASP 73 2HB ASP 73 2.422 0.667 2.484 47 HB3 ASP 73 1HB ASP 73 4.015 1.423 2.519 48 H VAL 74 H VAL 74 2.939 0.527 -0.153 49 HA VAL 74 HA VAL 74 5.396 1.539 -1.297 50 HB VAL 74 HB VAL 74 5.483 -0.572 -2.329 51 HG11 VAL 74 1HG1 VAL 74 5.106 -0.476 0.307 52 HG12 VAL 74 2HG1 VAL 74 5.227 -2.024 -0.530 53 HG13 VAL 74 3HG1 VAL 74 3.641 -1.371 -0.107 54 HG21 VAL 74 3HG2 VAL 74 3.340 -0.429 -3.529 55 HG22 VAL 74 1HG2 VAL 74 2.482 -0.760 -2.027 56 HG23 VAL 74 2HG2 VAL 74 3.518 -1.993 -2.736 57 H MET 75 H MET 75 2.040 1.940 -2.032 58 HA MET 75 HA MET 75 2.635 2.413 -4.881 59 HB2 MET 75 2HB MET 75 0.167 2.254 -3.147 60 HB3 MET 75 1HB MET 75 0.073 2.792 -4.824 61 HG2 MET 75 2HG MET 75 1.269 0.160 -3.907 62 HG3 MET 75 1HG MET 75 -0.336 0.348 -4.613 63 HE1 MET 75 3HE MET 75 2.228 -1.352 -5.253 64 HE2 MET 75 1HE MET 75 2.571 -1.288 -6.988 65 HE3 MET 75 2HE MET 75 0.953 -1.689 -6.421 66 H GLY 76 H GLY 76 1.362 4.195 -2.041 67 HA2 GLY 76 2HA GLY 76 1.459 6.736 -3.527 68 HA3 GLY 76 1HA GLY 76 0.926 6.531 -1.859 69 H LEU 77 H LEU 77 3.790 4.871 -2.144 70 HA LEU 77 HA LEU 77 5.609 7.172 -1.842 71 HB2 LEU 77 2HB LEU 77 4.446 5.586 0.397 72 HB3 LEU 77 1HB LEU 77 6.164 5.966 0.512 73 HG LEU 77 HG LEU 77 3.904 7.951 0.140 74 HD11 LEU 77 1HD1 LEU 77 4.984 8.796 2.341 75 HD12 LEU 77 2HD1 LEU 77 5.717 7.194 2.422 76 HD13 LEU 77 3HD1 LEU 77 3.962 7.361 2.419 77 HD21 LEU 77 3HD2 LEU 77 6.061 9.477 0.632 78 HD22 LEU 77 1HD2 LEU 77 5.584 9.036 -1.007 79 HD23 LEU 77 2HD2 LEU 77 6.863 8.139 -0.189 Start of MODEL 20 1 H1 TYR 67 1HT TYR 67 0.371 -7.031 -0.471 2 H2 TYR 67 2HT TYR 67 -0.022 -5.985 0.809 3 H3 TYR 67 3HT TYR 67 0.537 -5.354 -0.664 4 HA TYR 67 HA TYR 67 -1.494 -5.353 -1.567 5 HB2 TYR 67 2HB TYR 67 -2.756 -7.425 -1.667 6 HB3 TYR 67 1HB TYR 67 -1.043 -7.826 -1.812 7 HD1 TYR 67 1HD TYR 67 0.196 -8.781 0.113 8 HD2 TYR 67 2HD TYR 67 -4.036 -8.056 0.284 9 HE1 TYR 67 1HE TYR 67 0.029 -10.227 2.117 10 HE2 TYR 67 2HE TYR 67 -4.201 -9.507 2.290 11 HH TYR 67 HH TYR 67 -1.299 -10.954 3.756 12 H GLY 68 H GLY 68 -3.201 -4.180 -0.792 13 HA2 GLY 68 2HA GLY 68 -4.930 -3.511 0.666 14 HA3 GLY 68 1HA GLY 68 -4.543 -4.879 1.692 15 H GLN 69 H GLN 69 -4.364 -1.565 1.417 16 HA GLN 69 HA GLN 69 -3.358 0.110 2.703 17 HB2 GLN 69 2HB GLN 69 -4.437 -1.054 4.512 18 HB3 GLN 69 1HB GLN 69 -3.159 -2.262 4.589 19 HG2 GLN 69 2HG GLN 69 -2.540 0.671 4.914 20 HG3 GLN 69 1HG GLN 69 -3.084 -0.297 6.289 21 HE21 GLN 69 1HE2 GLN 69 -0.339 0.565 4.420 22 HE22 GLN 69 2HE2 GLN 69 0.733 -0.595 5.036 23 H GLU 70 H GLU 70 -1.296 -2.869 3.038 24 HA GLU 70 HA GLU 70 1.176 -1.531 3.343 25 HB2 GLU 70 2HB GLU 70 1.519 -3.785 3.566 26 HB3 GLU 70 1HB GLU 70 0.105 -4.166 2.589 27 HG2 GLU 70 2HG GLU 70 1.318 -4.291 0.634 28 HG3 GLU 70 1HG GLU 70 2.517 -3.115 1.172 29 H ASP 71 H ASP 71 -0.849 -2.198 0.568 30 HA ASP 71 HA ASP 71 0.968 -1.374 -1.500 31 HB2 ASP 71 2HB ASP 71 -1.562 -2.488 -1.257 32 HB3 ASP 71 1HB ASP 71 -1.887 -0.891 -1.924 33 H ILE 72 H ILE 72 -1.419 0.290 0.534 34 HA ILE 72 HA ILE 72 -1.402 2.827 -0.768 35 HB ILE 72 HB ILE 72 -1.910 1.821 2.032 36 HG12 ILE 72 2HG1 ILE 72 -3.823 3.304 0.251 37 HG13 ILE 72 1HG1 ILE 72 -3.471 1.606 -0.074 38 HG21 ILE 72 1HG2 ILE 72 -1.322 4.562 1.236 39 HG22 ILE 72 2HG2 ILE 72 -1.537 3.886 2.852 40 HG23 ILE 72 3HG2 ILE 72 -2.940 4.406 1.920 41 HD11 ILE 72 3HD1 ILE 72 -4.841 0.975 1.593 42 HD12 ILE 72 1HD1 ILE 72 -5.259 2.666 1.865 43 HD13 ILE 72 2HD1 ILE 72 -3.915 1.938 2.744 44 H ASP 73 H ASP 73 0.904 1.175 1.204 45 HA ASP 73 HA ASP 73 2.473 3.620 1.756 46 HB2 ASP 73 2HB ASP 73 2.550 0.719 2.546 47 HB3 ASP 73 1HB ASP 73 3.948 1.751 2.840 48 H VAL 74 H VAL 74 2.906 0.546 -0.086 49 HA VAL 74 HA VAL 74 5.438 1.553 -1.099 50 HB VAL 74 HB VAL 74 5.637 -0.592 -2.040 51 HG11 VAL 74 1HG1 VAL 74 5.085 -0.368 0.581 52 HG12 VAL 74 2HG1 VAL 74 5.400 -1.932 -0.173 53 HG13 VAL 74 3HG1 VAL 74 3.735 -1.408 0.111 54 HG21 VAL 74 3HG2 VAL 74 3.799 -2.074 -2.553 55 HG22 VAL 74 1HG2 VAL 74 3.468 -0.505 -3.287 56 HG23 VAL 74 2HG2 VAL 74 2.656 -0.972 -1.796 57 H MET 75 H MET 75 2.116 1.817 -2.065 58 HA MET 75 HA MET 75 2.930 2.269 -4.875 59 HB2 MET 75 2HB MET 75 0.284 2.050 -3.417 60 HB3 MET 75 1HB MET 75 0.407 2.376 -5.144 61 HG2 MET 75 2HG MET 75 2.091 0.137 -4.429 62 HG3 MET 75 1HG MET 75 0.438 -0.148 -3.888 63 HE1 MET 75 3HE MET 75 1.127 -2.100 -7.167 64 HE2 MET 75 1HE MET 75 -0.133 -2.217 -5.931 65 HE3 MET 75 2HE MET 75 1.548 -1.977 -5.460 66 H GLY 76 H GLY 76 1.355 3.939 -2.130 67 HA2 GLY 76 2HA GLY 76 1.146 6.460 -3.599 68 HA3 GLY 76 1HA GLY 76 0.780 6.222 -1.890 69 H LEU 77 H LEU 77 3.726 4.848 -2.245 70 HA LEU 77 HA LEU 77 5.176 7.426 -1.738 71 HB2 LEU 77 2HB LEU 77 4.525 5.587 0.134 72 HB3 LEU 77 1HB LEU 77 6.050 4.899 -0.429 73 HG LEU 77 HG LEU 77 6.495 7.678 -0.188 74 HD11 LEU 77 1HD1 LEU 77 5.806 8.236 2.027 75 HD12 LEU 77 2HD1 LEU 77 5.316 6.577 2.371 76 HD13 LEU 77 3HD1 LEU 77 4.377 7.559 1.246 77 HD21 LEU 77 3HD2 LEU 77 7.592 6.420 2.063 78 HD22 LEU 77 1HD2 LEU 77 8.374 6.624 0.495 79 HD23 LEU 77 2HD2 LEU 77 7.485 5.143 0.853