*HEADER HYDROLASE INHIBITOR 26-NOV-08 SMS20056 *TITLE LSEAL PENTA-PEPTIDE CALPAIN INHIBITOR *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: LSEAL PENTA-PEPTIDE; *COMPND 3 CHAIN: A; *COMPND 4 ENGINEERED: YES *SOURCE MOL_ID: 1; *SOURCE 2 SYNTHETIC: YES; *SOURCE 3 OTHER_DETAILS: SYNTHESIZED USING STANDARD FMOC-CHEMISTRY *KEYWDS CALPAIN INHIBITOR, HYDROLASE INHIBITOR *EXPDTA SOLUTION NMR *NUMMDL 11 *AUTHOR L.DESHMUKH, L.WU, R.P.GUTTMANN, O.VINOGRADOVA ! pck2xplr.nawk Table; Input File: dat_o.PCK ! Date: Wed Aug 20 15:22:53 CDT 2008 ! Path: /usr/people/liping/CAMLD/CaMLD+LSEAL013107.fid ! !@ BEGIN_XPLR_PCK_SUM ! LBL File-Name All Intra Seq. Short Long ! A dat_o.PCK 61 20 25 16 0 ! Total 61 20 25 16 0 !@ END_XPLR_PCK_SUM !@ BEGIN_XPLR_NOE_FILE ! ! L1 assign (resid 1 and name HN ) (resid 1 and name HB# ) 3.0 1.2 1.0 ! A.18 at 9.76e+04 assign (resid 1 and name HN ) (resid 1 and name HD1# ) 4.0 2.2 1.5 ! A.26 at 2.13e+04 assign (resid 1 and name HD1# ) (resid 1 and name HA ) 3.0 1.2 0.8 ! A.59 at 7.16e+04 assign (resid 1 and name HB# ) (resid 1 and name HD1# ) 3.0 1.2 1.3 ! A.67 at 7.74e+04 assign (resid 1 and name HN ) (resid 1 and name HG ) 3.0 1.2 0.5 ! A.71 at 9.36e+04 assign (resid 1 and name HB# ) (resid 1 and name HD2# ) 3.0 1.2 1.3 ! A.98 at 8.71e+04 assign (resid 1 and name HN ) (resid 2 and name HN ) 4.0 2.2 1.0 ! A.7 at 2.55e+04 assign (resid 1 and name HB# ) (resid 2 and name HN ) 4.0 2.2 1.5 ! A.34 at 2.19e+04 assign (resid 1 and name HA ) (resid 2 and name HN ) 4.0 2.2 1.0 ! A.45 at 1.78e+04 assign (resid 1 and name HN ) (resid 2 and name HB# ) 4.0 2.2 2.5 ! A.114 at 6.04e+03 assign (resid 1 and name HB# ) (resid 2 and name HB# ) 4.0 2.2 3.0 ! A.125 at 6.87e+03 assign (resid 1 and name HD1# ) (resid 3 and name HB1 ) 3.0 1.2 0.8 ! A.83 at 3.36e+04 assign (resid 1 and name HN ) (resid 3 and name HN ) 4.0 2.2 2.0 ! A.102 at 7.52e+03 assign (resid 1 and name HN ) (resid 3 and name HB1 ) 2.5 0.7 0.4 ! A.115 at 1.88e+05 assign (resid 1 and name HA ) (resid 3 and name HB1 ) 4.0 2.2 1.0 ! A.119 at 2.35e+04 assign (resid 1 and name HD1# ) (resid 4 and name HB# ) 3.0 1.2 1.3 ! A.80 at 6.07e+04 assign (resid 1 and name HN ) (resid 4 and name HN ) 3.0 1.2 0.5 ! A.104 at 3.10e+04 assign (resid 1 and name HB# ) (resid 4 and name HN ) 4.0 2.2 1.5 ! A.116 at 9.10e+03 assign (resid 1 and name HN ) (resid 5 and name HA ) 3.0 1.2 0.5 ! A.111 at 4.73e+04 assign (resid 1 and name HN ) (resid 5 and name HN ) 4.0 2.2 2.0 ! A.126 at 6.23e+03 ! S2 assign (resid 2 and name HN ) (resid 2 and name HB# ) 3.0 1.2 1.0 ! A.112 at 4.04e+04 assign (resid 2 and name HN ) (resid 3 and name HN ) 4.0 2.2 1.0 ! A.3 at 1.45e+04 assign (resid 2 and name HA ) (resid 3 and name HN ) 4.0 2.2 2.0 ! A.19 at 6.92e+03 assign (resid 2 and name HN ) (resid 3 and name HB1 ) 4.0 2.2 1.0 ! A.94 at 2.38e+04 assign (resid 2 and name HN ) (resid 3 and name HG# ) 4.0 2.2 2.5 ! A.95 at 6.87e+03 assign (resid 2 and name HB# ) (resid 3 and name HN ) 4.0 2.2 1.5 ! A.113 at 1.07e+04 assign (resid 2 and name HB# ) (resid 3 and name HG# ) 4.0 2.2 3.0 ! A.121 at 5.67e+03 assign (resid 2 and name HB# ) (resid 3 and name HB1 ) 4.0 2.2 2.5 ! A.122 at 8.72e+03 assign (resid 2 and name HN ) (resid 4 and name HN ) 4.0 2.2 1.0 ! A.101 at 9.09e+03 assign (resid 2 and name HN ) (resid 5 and name HD1# ) 4.0 2.2 2.5 ! A.72 at 8.85e+03 !assign (resid 2 and name HN ) (resid 5 and name HA ) 4.0 2.2 1.0 ! A.110 at 1.48e+04 assign (resid 2 and name HB# ) (resid 5 and name HD2# ) 4.0 2.2 2.0 ! A.118 at 2.08e+04 assign (resid 2 and name HB# ) (resid 5 and name HB# ) 4.0 2.2 3.0 ! A.123 at 6.84e+03 ! E3 assign (resid 3 and name HN ) (resid 3 and name HB2 ) 3.0 1.2 0.5 ! A.36 at 5.53e+04 assign (resid 3 and name HN ) (resid 3 and name HB1 ) 3.0 1.2 0.5 ! A.37 at 3.52e+04 assign (resid 3 and name HN ) (resid 3 and name HG# ) 4.0 2.2 2.0 ! mA.38 at 4.26e+04 assign (resid 3 and name HG# ) (resid 3 and name HA ) 3.0 1.2 0.8 ! A.56 at 5.67e+04 assign (resid 3 and name HN ) (resid 4 and name HN ) 3.0 1.2 0.5 ! A.1 at 3.17e+04 assign (resid 3 and name HN ) (resid 4 and name HB# ) 4.0 2.2 1.5 ! A.30 at 9.95e+03 assign (resid 3 and name HB1 ) (resid 4 and name HN ) 4.0 2.2 1.0 ! A.42 at 1.80e+04 assign (resid 3 and name HB2 ) (resid 4 and name HN ) 4.0 2.2 1.0 ! A.43 at 1.68e+04 assign (resid 3 and name HG# ) (resid 4 and name HN ) 4.0 2.2 2.5 ! A.44 at 8.50e+03 assign (resid 3 and name HA ) (resid 4 and name HN ) 4.0 2.2 1.0 ! mA.107 at 6.45e+04 assign (resid 3 and name HN ) (resid 5 and name HN ) 4.0 2.2 2.0 ! A.6 at 8.44e+03 assign (resid 3 and name HA ) (resid 5 and name HN ) 4.0 2.2 1.0 ! mA.109 at 7.66e+04 ! A4 assign (resid 4 and name HN ) (resid 4 and name HB# ) 2.5 0.7 0.9 ! A.29 at 1.23e+05 assign (resid 4 and name HN ) (resid 5 and name HN ) 3.0 1.2 0.5 ! A.2 at 5.92e+04 assign (resid 4 and name HB# ) (resid 5 and name HN ) 3.0 1.2 1.0 ! A.31 at 3.68e+04 assign (resid 4 and name HN ) (resid 5 and name HB# ) 4.0 2.2 1.5 ! A.35 at 1.12e+04 assign (resid 4 and name HB# ) (resid 5 and name HA ) 4.0 2.2 1.0 ! mA.57 at 1.48e+05 assign (resid 4 and name HB# ) (resid 5 and name HD1# ) 3.0 1.2 1.3 ! A.81 at 4.74e+04 !assign (resid 4 and name HB# ) (resid 5 and name HD2# ) 4.0 2.2 2.0 ! A.66 at 2.93e+04 assign (resid 4 and name HN ) (resid 5 and name HD2# ) 4.0 2.2 1.5 ! A.73 at 1.72e+04 ! L5 assign (resid 5 and name HN ) (resid 5 and name HD1# ) 4.0 2.2 1.5 ! A.24 at 1.77e+04 assign (resid 5 and name HN ) (resid 5 and name HD2# ) 4.0 2.2 1.5 ! A.25 at 2.22e+04 assign (resid 5 and name HN ) (resid 5 and name HB# ) 2.5 0.7 0.9 ! A.32 at 1.10e+05 assign (resid 5 and name HN ) (resid 5 and name HG ) 3.0 1.2 1.0 ! mA.33 at 4.63e+04 assign (resid 5 and name HD1# ) (resid 5 and name HA ) 2.5 0.7 0.7 ! A.58 at 1.10e+05 assign (resid 5 and name HD2# ) (resid 5 and name HB# ) 2.5 0.7 1.2 ! A.76 at 1.24e+05 assign (resid 5 and name HG ) (resid 5 and name HA ) 3.0 1.2 0.3 ! A.86 at 5.64e+04 !@ END_XPLR_NOE_FILE Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 LEU 1 HT1 LEU 1 -2.207 1.603 0.246 2 H2 LEU 1 HT2 LEU 1 -1.397 2.965 -0.364 3 H3 LEU 1 HT3 LEU 1 -1.213 2.523 1.266 4 HA LEU 1 HA LEU 1 -0.425 0.273 0.091 5 HB2 LEU 1 HB2 LEU 1 -0.599 1.131 -2.162 6 HB3 LEU 1 HB1 LEU 1 0.275 2.597 -1.726 7 HG LEU 1 HG LEU 1 2.325 1.372 -1.405 8 HD11 LEU 1 HD11 LEU 1 0.516 -1.040 -1.598 9 HD12 LEU 1 HD12 LEU 1 1.716 -0.655 -0.363 10 HD13 LEU 1 HD13 LEU 1 2.234 -1.174 -1.967 11 HD21 LEU 1 HD21 LEU 1 0.983 0.262 -3.887 12 HD22 LEU 1 HD22 LEU 1 2.706 0.555 -3.651 13 HD23 LEU 1 HD23 LEU 1 1.586 1.914 -3.756 14 H SER 2 HN SER 2 1.064 -0.129 1.632 15 HA SER 2 HA SER 2 3.200 1.891 2.153 16 HB2 SER 2 HB2 SER 2 2.939 1.245 4.631 17 HB3 SER 2 HB1 SER 2 1.724 2.326 3.956 18 HG SER 2 HG SER 2 1.466 -0.497 4.073 19 H GLU 3 HN GLU 3 2.431 -1.159 1.255 20 HA GLU 3 HA GLU 3 4.455 -2.604 2.795 21 HB2 GLU 3 HB2 GLU 3 3.569 -4.518 1.802 22 HB3 GLU 3 HB1 GLU 3 2.184 -3.434 1.732 23 HG2 GLU 3 HG2 GLU 3 2.240 -4.247 -0.449 24 HG3 GLU 3 HG1 GLU 3 3.156 -2.753 -0.599 25 H ALA 4 HN ALA 4 4.431 -0.596 0.042 26 HA ALA 4 HA ALA 4 6.901 -1.854 -1.091 27 HB1 ALA 4 HB1 ALA 4 5.130 0.364 -2.168 28 HB2 ALA 4 HB2 ALA 4 5.085 -1.323 -2.678 29 HB3 ALA 4 HB3 ALA 4 6.513 -0.343 -3.004 30 H LEU 5 HN LEU 5 5.917 0.595 1.016 31 HA LEU 5 HA LEU 5 8.158 2.420 0.404 32 HB2 LEU 5 HB2 LEU 5 5.875 2.433 2.382 33 HB3 LEU 5 HB1 LEU 5 7.198 3.591 2.505 34 HG LEU 5 HG LEU 5 6.724 4.491 0.329 35 HD11 LEU 5 HD11 LEU 5 4.846 2.132 0.069 36 HD12 LEU 5 HD12 LEU 5 6.218 2.540 -0.962 37 HD13 LEU 5 HD13 LEU 5 4.764 3.534 -0.995 38 HD21 LEU 5 HD21 LEU 5 5.190 5.072 2.300 39 HD22 LEU 5 HD22 LEU 5 4.007 3.996 1.559 40 HD23 LEU 5 HD23 LEU 5 4.562 5.426 0.691 Start of MODEL 2 1 H1 LEU 1 HT1 LEU 1 -1.895 1.659 1.133 2 H2 LEU 1 HT2 LEU 1 -2.285 1.666 -0.520 3 H3 LEU 1 HT3 LEU 1 -1.292 2.884 0.128 4 HA LEU 1 HA LEU 1 -0.535 0.024 0.175 5 HB2 LEU 1 HB2 LEU 1 -0.793 0.582 -2.157 6 HB3 LEU 1 HB1 LEU 1 -0.013 2.144 -1.926 7 HG LEU 1 HG LEU 1 2.123 1.107 -1.516 8 HD11 LEU 1 HD11 LEU 1 0.490 -1.432 -1.377 9 HD12 LEU 1 HD12 LEU 1 1.633 -0.796 -0.195 10 HD13 LEU 1 HD13 LEU 1 2.221 -1.477 -1.711 11 HD21 LEU 1 HD21 LEU 1 0.839 -0.436 -3.786 12 HD22 LEU 1 HD22 LEU 1 2.525 0.059 -3.647 13 HD23 LEU 1 HD23 LEU 1 1.269 1.271 -3.900 14 H SER 2 HN SER 2 0.988 -0.101 1.736 15 HA SER 2 HA SER 2 3.024 2.075 1.947 16 HB2 SER 2 HB2 SER 2 1.344 2.475 3.715 17 HB3 SER 2 HB1 SER 2 1.547 0.820 4.285 18 HG SER 2 HG SER 2 3.942 1.986 4.058 19 H GLU 3 HN GLU 3 2.422 -1.095 1.399 20 HA GLU 3 HA GLU 3 4.580 -2.236 3.019 21 HB2 GLU 3 HB2 GLU 3 3.741 -4.293 2.372 22 HB3 GLU 3 HB1 GLU 3 2.310 -3.310 2.096 23 HG2 GLU 3 HG2 GLU 3 2.481 -4.524 0.101 24 HG3 GLU 3 HG1 GLU 3 3.265 -3.002 -0.311 25 H ALA 4 HN ALA 4 4.361 -0.551 0.081 26 HA ALA 4 HA ALA 4 6.765 -1.858 -1.092 27 HB1 ALA 4 HB1 ALA 4 5.226 0.511 -2.183 28 HB2 ALA 4 HB2 ALA 4 4.738 -1.158 -2.479 29 HB3 ALA 4 HB3 ALA 4 6.299 -0.580 -3.061 30 H LEU 5 HN LEU 5 6.186 0.409 1.211 31 HA LEU 5 HA LEU 5 8.253 2.349 0.381 32 HB2 LEU 5 HB2 LEU 5 6.380 2.106 2.738 33 HB3 LEU 5 HB1 LEU 5 7.689 3.287 2.727 34 HG LEU 5 HG LEU 5 6.804 4.381 0.785 35 HD11 LEU 5 HD11 LEU 5 4.948 1.997 0.619 36 HD12 LEU 5 HD12 LEU 5 6.108 2.550 -0.590 37 HD13 LEU 5 HD13 LEU 5 4.656 3.495 -0.264 38 HD21 LEU 5 HD21 LEU 5 4.465 4.924 1.541 39 HD22 LEU 5 HD22 LEU 5 5.669 5.026 2.825 40 HD23 LEU 5 HD23 LEU 5 4.602 3.626 2.725 Start of MODEL 3 1 H1 LEU 1 HT1 LEU 1 0.670 2.776 -1.009 2 H2 LEU 1 HT2 LEU 1 -0.910 2.197 -1.247 3 H3 LEU 1 HT3 LEU 1 0.323 1.785 -2.341 4 HA LEU 1 HA LEU 1 -0.483 0.397 -0.075 5 HB2 LEU 1 HB2 LEU 1 0.783 -0.078 -2.470 6 HB3 LEU 1 HB1 LEU 1 2.082 -0.375 -1.318 7 HG LEU 1 HG LEU 1 -0.659 -1.675 -1.361 8 HD11 LEU 1 HD11 LEU 1 0.719 -3.719 -1.639 9 HD12 LEU 1 HD12 LEU 1 2.156 -2.699 -1.721 10 HD13 LEU 1 HD13 LEU 1 0.912 -2.572 -2.964 11 HD21 LEU 1 HD21 LEU 1 1.423 -1.493 0.796 12 HD22 LEU 1 HD22 LEU 1 0.640 -3.056 0.559 13 HD23 LEU 1 HD23 LEU 1 -0.328 -1.641 0.938 14 H SER 2 HN SER 2 0.115 0.744 2.012 15 HA SER 2 HA SER 2 2.604 2.208 2.619 16 HB2 SER 2 HB2 SER 2 0.368 2.505 3.855 17 HB3 SER 2 HB1 SER 2 0.702 0.950 4.610 18 HG SER 2 HG SER 2 2.154 3.371 4.768 19 H GLU 3 HN GLU 3 2.873 -0.364 1.351 20 HA GLU 3 HA GLU 3 4.407 -1.799 3.479 21 HB2 GLU 3 HB2 GLU 3 2.086 -2.814 2.929 22 HB3 GLU 3 HB1 GLU 3 2.804 -3.274 1.384 23 HG2 GLU 3 HG2 GLU 3 4.698 -4.323 2.772 24 HG3 GLU 3 HG1 GLU 3 3.626 -4.138 4.160 25 H ALA 4 HN ALA 4 4.201 -0.584 0.274 26 HA ALA 4 HA ALA 4 6.503 -2.237 -0.658 27 HB1 ALA 4 HB1 ALA 4 4.695 -2.024 -2.259 28 HB2 ALA 4 HB2 ALA 4 6.059 -1.070 -2.844 29 HB3 ALA 4 HB3 ALA 4 4.686 -0.268 -2.080 30 H LEU 5 HN LEU 5 6.122 0.440 1.152 31 HA LEU 5 HA LEU 5 8.123 2.152 -0.181 32 HB2 LEU 5 HB2 LEU 5 6.467 2.371 2.337 33 HB3 LEU 5 HB1 LEU 5 7.781 3.500 2.006 34 HG LEU 5 HG LEU 5 6.738 4.247 -0.027 35 HD11 LEU 5 HD11 LEU 5 5.882 2.221 -0.969 36 HD12 LEU 5 HD12 LEU 5 4.478 3.244 -0.675 37 HD13 LEU 5 HD13 LEU 5 4.852 1.926 0.432 38 HD21 LEU 5 HD21 LEU 5 4.671 5.188 0.823 39 HD22 LEU 5 HD22 LEU 5 5.828 5.113 2.153 40 HD23 LEU 5 HD23 LEU 5 4.541 3.913 2.034 Start of MODEL 4 1 H1 LEU 1 HT1 LEU 1 1.758 1.653 4.702 2 H2 LEU 1 HT2 LEU 1 2.139 0.201 5.498 3 H3 LEU 1 HT3 LEU 1 0.691 0.338 4.620 4 HA LEU 1 HA LEU 1 3.230 0.773 3.225 5 HB2 LEU 1 HB2 LEU 1 3.832 -1.269 4.204 6 HB3 LEU 1 HB1 LEU 1 2.171 -1.830 4.302 7 HG LEU 1 HG LEU 1 2.142 -2.208 1.854 8 HD11 LEU 1 HD11 LEU 1 5.089 -1.527 1.873 9 HD12 LEU 1 HD12 LEU 1 3.870 -0.372 1.350 10 HD13 LEU 1 HD13 LEU 1 4.078 -1.887 0.483 11 HD21 LEU 1 HD21 LEU 1 3.922 -4.006 1.817 12 HD22 LEU 1 HD22 LEU 1 2.818 -4.075 3.191 13 HD23 LEU 1 HD23 LEU 1 4.442 -3.418 3.396 14 H SER 2 HN SER 2 2.424 1.667 1.428 15 HA SER 2 HA SER 2 0.028 0.418 0.113 16 HB2 SER 2 HB2 SER 2 -0.292 2.774 1.122 17 HB3 SER 2 HB1 SER 2 0.822 3.334 -0.121 18 HG SER 2 HG SER 2 -1.794 2.496 -0.311 19 H GLU 3 HN GLU 3 2.961 -0.028 -0.092 20 HA GLU 3 HA GLU 3 3.220 -0.114 -2.963 21 HB2 GLU 3 HB2 GLU 3 3.588 2.329 -2.494 22 HB3 GLU 3 HB1 GLU 3 4.938 1.863 -1.459 23 HG2 GLU 3 HG2 GLU 3 4.849 0.884 -4.313 24 HG3 GLU 3 HG1 GLU 3 5.384 2.530 -3.980 25 H ALA 4 HN ALA 4 5.456 0.495 -0.259 26 HA ALA 4 HA ALA 4 6.330 -2.235 0.031 27 HB1 ALA 4 HB1 ALA 4 7.313 -1.795 -2.174 28 HB2 ALA 4 HB2 ALA 4 8.564 -1.988 -0.947 29 HB3 ALA 4 HB3 ALA 4 8.134 -0.378 -1.522 30 H LEU 5 HN LEU 5 5.761 0.476 1.381 31 HA LEU 5 HA LEU 5 8.277 1.063 2.781 32 HB2 LEU 5 HB2 LEU 5 5.454 2.134 2.935 33 HB3 LEU 5 HB1 LEU 5 6.688 2.615 4.096 34 HG LEU 5 HG LEU 5 8.041 3.616 2.405 35 HD11 LEU 5 HD11 LEU 5 6.225 2.199 0.435 36 HD12 LEU 5 HD12 LEU 5 7.960 1.963 0.647 37 HD13 LEU 5 HD13 LEU 5 7.352 3.468 -0.036 38 HD21 LEU 5 HD21 LEU 5 5.880 4.803 3.055 39 HD22 LEU 5 HD22 LEU 5 5.203 4.218 1.535 40 HD23 LEU 5 HD23 LEU 5 6.590 5.309 1.521 Start of MODEL 5 1 H1 LEU 1 HT1 LEU 1 -1.498 2.725 -0.699 2 H2 LEU 1 HT2 LEU 1 -1.393 2.349 0.955 3 H3 LEU 1 HT3 LEU 1 -2.236 1.318 -0.103 4 HA LEU 1 HA LEU 1 -0.354 0.135 -0.117 5 HB2 LEU 1 HB2 LEU 1 -0.393 0.958 -2.386 6 HB3 LEU 1 HB1 LEU 1 0.312 2.497 -1.898 7 HG LEU 1 HG LEU 1 2.426 1.454 -1.384 8 HD11 LEU 1 HD11 LEU 1 2.622 -1.086 -1.865 9 HD12 LEU 1 HD12 LEU 1 0.864 -1.110 -1.726 10 HD13 LEU 1 HD13 LEU 1 1.850 -0.601 -0.356 11 HD21 LEU 1 HD21 LEU 1 1.921 1.914 -3.787 12 HD22 LEU 1 HD22 LEU 1 1.360 0.250 -3.958 13 HD23 LEU 1 HD23 LEU 1 3.050 0.575 -3.576 14 H SER 2 HN SER 2 1.023 -0.140 1.565 15 HA SER 2 HA SER 2 2.978 2.018 2.202 16 HB2 SER 2 HB2 SER 2 1.075 0.712 4.160 17 HB3 SER 2 HB1 SER 2 2.541 1.547 4.665 18 HG SER 2 HG SER 2 0.293 2.670 4.325 19 H GLU 3 HN GLU 3 2.520 -1.059 1.297 20 HA GLU 3 HA GLU 3 4.574 -2.273 3.075 21 HB2 GLU 3 HB2 GLU 3 2.511 -3.558 2.524 22 HB3 GLU 3 HB1 GLU 3 2.963 -3.508 0.820 23 HG2 GLU 3 HG2 GLU 3 4.898 -4.842 1.182 24 HG3 GLU 3 HG1 GLU 3 4.830 -4.607 2.928 25 H ALA 4 HN ALA 4 4.397 -0.567 0.168 26 HA ALA 4 HA ALA 4 6.794 -1.917 -1.000 27 HB1 ALA 4 HB1 ALA 4 5.004 0.263 -2.124 28 HB2 ALA 4 HB2 ALA 4 4.901 -1.453 -2.523 29 HB3 ALA 4 HB3 ALA 4 6.329 -0.523 -2.982 30 H LEU 5 HN LEU 5 6.152 0.423 1.209 31 HA LEU 5 HA LEU 5 8.104 2.426 0.293 32 HB2 LEU 5 HB2 LEU 5 6.385 2.094 2.755 33 HB3 LEU 5 HB1 LEU 5 7.637 3.333 2.676 34 HG LEU 5 HG LEU 5 6.599 4.374 0.767 35 HD11 LEU 5 HD11 LEU 5 4.397 3.390 -0.094 36 HD12 LEU 5 HD12 LEU 5 4.833 1.916 0.770 37 HD13 LEU 5 HD13 LEU 5 5.861 2.512 -0.534 38 HD21 LEU 5 HD21 LEU 5 5.593 5.029 2.864 39 HD22 LEU 5 HD22 LEU 5 4.583 3.583 2.888 40 HD23 LEU 5 HD23 LEU 5 4.293 4.841 1.687 Start of MODEL 6 1 H1 LEU 1 HT1 LEU 1 0.733 0.194 4.838 2 H2 LEU 1 HT2 LEU 1 1.612 1.645 4.764 3 H3 LEU 1 HT3 LEU 1 2.260 0.296 5.568 4 HA LEU 1 HA LEU 1 3.186 0.772 3.293 5 HB2 LEU 1 HB2 LEU 1 3.680 -1.349 4.206 6 HB3 LEU 1 HB1 LEU 1 1.998 -1.857 4.177 7 HG LEU 1 HG LEU 1 2.082 -1.991 1.694 8 HD11 LEU 1 HD11 LEU 1 3.842 -0.246 1.330 9 HD12 LEU 1 HD12 LEU 1 4.230 -1.768 0.533 10 HD13 LEU 1 HD13 LEU 1 5.023 -1.340 2.042 11 HD21 LEU 1 HD21 LEU 1 3.731 -3.890 1.577 12 HD22 LEU 1 HD22 LEU 1 2.589 -4.004 2.915 13 HD23 LEU 1 HD23 LEU 1 4.242 -3.469 3.211 14 H SER 2 HN SER 2 2.662 1.268 1.256 15 HA SER 2 HA SER 2 0.118 0.327 0.055 16 HB2 SER 2 HB2 SER 2 -0.208 2.630 1.198 17 HB3 SER 2 HB1 SER 2 0.862 3.264 -0.049 18 HG SER 2 HG SER 2 -1.107 3.424 -0.943 19 H GLU 3 HN GLU 3 3.017 -0.095 -0.179 20 HA GLU 3 HA GLU 3 3.315 -0.060 -3.031 21 HB2 GLU 3 HB2 GLU 3 3.646 2.330 -2.694 22 HB3 GLU 3 HB1 GLU 3 4.768 2.006 -1.371 23 HG2 GLU 3 HG2 GLU 3 5.890 2.614 -3.545 24 HG3 GLU 3 HG1 GLU 3 6.392 1.053 -2.902 25 H ALA 4 HN ALA 4 5.464 0.491 -0.246 26 HA ALA 4 HA ALA 4 6.405 -2.245 -0.133 27 HB1 ALA 4 HB1 ALA 4 8.709 -1.764 -0.909 28 HB2 ALA 4 HB2 ALA 4 8.173 -0.162 -1.419 29 HB3 ALA 4 HB3 ALA 4 7.515 -1.604 -2.196 30 H LEU 5 HN LEU 5 5.961 0.717 1.238 31 HA LEU 5 HA LEU 5 8.303 0.634 3.041 32 HB2 LEU 5 HB2 LEU 5 5.931 2.510 3.097 33 HB3 LEU 5 HB1 LEU 5 7.457 2.710 3.944 34 HG LEU 5 HG LEU 5 7.836 4.088 2.126 35 HD11 LEU 5 HD11 LEU 5 8.624 1.467 0.850 36 HD12 LEU 5 HD12 LEU 5 9.572 2.295 2.079 37 HD13 LEU 5 HD13 LEU 5 9.297 3.054 0.516 38 HD21 LEU 5 HD21 LEU 5 6.388 2.184 0.278 39 HD22 LEU 5 HD22 LEU 5 6.928 3.815 -0.097 40 HD23 LEU 5 HD23 LEU 5 5.625 3.566 1.062 Start of MODEL 7 1 H1 LEU 1 HT1 LEU 1 2.378 0.574 5.464 2 H2 LEU 1 HT2 LEU 1 0.885 0.046 4.849 3 H3 LEU 1 HT3 LEU 1 1.437 1.618 4.514 4 HA LEU 1 HA LEU 1 3.257 0.762 3.217 5 HB2 LEU 1 HB2 LEU 1 3.836 -1.286 4.201 6 HB3 LEU 1 HB1 LEU 1 2.167 -1.827 4.299 7 HG LEU 1 HG LEU 1 2.132 -2.201 1.851 8 HD11 LEU 1 HD11 LEU 1 5.085 -1.541 1.875 9 HD12 LEU 1 HD12 LEU 1 3.872 -0.386 1.339 10 HD13 LEU 1 HD13 LEU 1 4.079 -1.908 0.482 11 HD21 LEU 1 HD21 LEU 1 2.827 -4.042 3.279 12 HD22 LEU 1 HD22 LEU 1 4.485 -3.440 3.297 13 HD23 LEU 1 HD23 LEU 1 3.789 -4.058 1.800 14 H SER 2 HN SER 2 2.453 1.657 1.419 15 HA SER 2 HA SER 2 0.035 0.433 0.119 16 HB2 SER 2 HB2 SER 2 0.810 3.316 0.554 17 HB3 SER 2 HB1 SER 2 -0.150 2.878 -0.857 18 HG SER 2 HG SER 2 -1.326 1.622 1.018 19 H GLU 3 HN GLU 3 2.959 -0.047 -0.099 20 HA GLU 3 HA GLU 3 3.214 -0.151 -2.967 21 HB2 GLU 3 HB2 GLU 3 3.597 2.296 -2.546 22 HB3 GLU 3 HB1 GLU 3 4.929 1.843 -1.483 23 HG2 GLU 3 HG2 GLU 3 5.798 2.428 -3.702 24 HG3 GLU 3 HG1 GLU 3 6.041 0.707 -3.406 25 H ALA 4 HN ALA 4 5.433 0.484 -0.260 26 HA ALA 4 HA ALA 4 6.336 -2.235 0.034 27 HB1 ALA 4 HB1 ALA 4 7.345 -1.915 -2.119 28 HB2 ALA 4 HB2 ALA 4 8.626 -1.825 -0.910 29 HB3 ALA 4 HB3 ALA 4 7.992 -0.348 -1.636 30 H LEU 5 HN LEU 5 5.732 0.463 1.386 31 HA LEU 5 HA LEU 5 8.240 1.096 2.779 32 HB2 LEU 5 HB2 LEU 5 5.396 2.110 2.948 33 HB3 LEU 5 HB1 LEU 5 6.629 2.617 4.099 34 HG LEU 5 HG LEU 5 7.944 3.652 2.401 35 HD11 LEU 5 HD11 LEU 5 7.253 3.480 -0.037 36 HD12 LEU 5 HD12 LEU 5 6.160 2.187 0.438 37 HD13 LEU 5 HD13 LEU 5 7.899 1.991 0.648 38 HD21 LEU 5 HD21 LEU 5 6.403 5.265 1.429 39 HD22 LEU 5 HD22 LEU 5 5.834 4.851 3.047 40 HD23 LEU 5 HD23 LEU 5 5.052 4.148 1.631 Start of MODEL 8 1 H1 LEU 1 HT1 LEU 1 -1.979 1.464 0.431 2 H2 LEU 1 HT2 LEU 1 -1.596 2.606 -0.768 3 H3 LEU 1 HT3 LEU 1 -1.051 2.828 0.825 4 HA LEU 1 HA LEU 1 -0.214 0.308 -0.192 5 HB2 LEU 1 HB2 LEU 1 -0.223 1.334 -2.371 6 HB3 LEU 1 HB1 LEU 1 0.480 2.820 -1.740 7 HG LEU 1 HG LEU 1 2.591 1.741 -1.321 8 HD11 LEU 1 HD11 LEU 1 1.039 -0.791 -1.885 9 HD12 LEU 1 HD12 LEU 1 2.000 -0.391 -0.460 10 HD13 LEU 1 HD13 LEU 1 2.799 -0.748 -1.990 11 HD21 LEU 1 HD21 LEU 1 3.148 0.878 -3.608 12 HD22 LEU 1 HD22 LEU 1 2.262 2.403 -3.641 13 HD23 LEU 1 HD23 LEU 1 1.426 0.889 -3.989 14 H SER 2 HN SER 2 1.056 -0.118 1.539 15 HA SER 2 HA SER 2 3.110 1.888 2.340 16 HB2 SER 2 HB2 SER 2 1.178 0.503 4.223 17 HB3 SER 2 HB1 SER 2 2.614 1.379 4.747 18 HG SER 2 HG SER 2 1.430 3.100 4.610 19 H GLU 3 HN GLU 3 2.539 -1.060 1.187 20 HA GLU 3 HA GLU 3 4.454 -2.539 2.916 21 HB2 GLU 3 HB2 GLU 3 2.307 -3.598 2.100 22 HB3 GLU 3 HB1 GLU 3 2.963 -3.520 0.465 23 HG2 GLU 3 HG2 GLU 3 4.812 -4.951 1.059 24 HG3 GLU 3 HG1 GLU 3 4.383 -4.883 2.769 25 H ALA 4 HN ALA 4 4.442 -0.625 0.099 26 HA ALA 4 HA ALA 4 6.904 -1.947 -0.983 27 HB1 ALA 4 HB1 ALA 4 6.502 -0.631 -2.998 28 HB2 ALA 4 HB2 ALA 4 5.180 0.228 -2.207 29 HB3 ALA 4 HB3 ALA 4 5.026 -1.492 -2.563 30 H LEU 5 HN LEU 5 5.928 0.583 1.010 31 HA LEU 5 HA LEU 5 8.097 2.432 0.262 32 HB2 LEU 5 HB2 LEU 5 5.919 2.439 2.357 33 HB3 LEU 5 HB1 LEU 5 7.218 3.632 2.382 34 HG LEU 5 HG LEU 5 6.611 4.461 0.208 35 HD11 LEU 5 HD11 LEU 5 4.593 3.423 -0.970 36 HD12 LEU 5 HD12 LEU 5 4.778 2.054 0.123 37 HD13 LEU 5 HD13 LEU 5 6.074 2.469 -1.001 38 HD21 LEU 5 HD21 LEU 5 4.434 5.344 0.660 39 HD22 LEU 5 HD22 LEU 5 5.189 5.086 2.233 40 HD23 LEU 5 HD23 LEU 5 3.993 3.939 1.631 Start of MODEL 9 1 H1 LEU 1 HT1 LEU 1 -1.633 2.526 -0.920 2 H2 LEU 1 HT2 LEU 1 -0.964 3.099 0.533 3 H3 LEU 1 HT3 LEU 1 -1.881 1.668 0.522 4 HA LEU 1 HA LEU 1 -0.213 0.405 -0.272 5 HB2 LEU 1 HB2 LEU 1 -0.063 1.528 -2.417 6 HB3 LEU 1 HB1 LEU 1 0.716 2.927 -1.681 7 HG LEU 1 HG LEU 1 2.701 1.636 -1.169 8 HD11 LEU 1 HD11 LEU 1 0.980 -0.693 -2.025 9 HD12 LEU 1 HD12 LEU 1 1.914 -0.502 -0.541 10 HD13 LEU 1 HD13 LEU 1 2.740 -0.803 -2.067 11 HD21 LEU 1 HD21 LEU 1 3.389 0.974 -3.462 12 HD22 LEU 1 HD22 LEU 1 2.540 2.520 -3.455 13 HD23 LEU 1 HD23 LEU 1 1.704 1.058 -3.977 14 H SER 2 HN SER 2 1.027 -0.142 1.450 15 HA SER 2 HA SER 2 3.030 1.808 2.473 16 HB2 SER 2 HB2 SER 2 0.936 0.411 4.163 17 HB3 SER 2 HB1 SER 2 2.373 1.180 4.830 18 HG SER 2 HG SER 2 0.235 2.355 3.387 19 H GLU 3 HN GLU 3 2.642 -0.997 1.081 20 HA GLU 3 HA GLU 3 4.411 -2.591 2.896 21 HB2 GLU 3 HB2 GLU 3 2.289 -3.637 2.075 22 HB3 GLU 3 HB1 GLU 3 2.891 -3.476 0.425 23 HG2 GLU 3 HG2 GLU 3 4.714 -4.965 0.844 24 HG3 GLU 3 HG1 GLU 3 4.437 -4.921 2.585 25 H ALA 4 HN ALA 4 4.494 -0.621 0.133 26 HA ALA 4 HA ALA 4 6.985 -1.947 -0.898 27 HB1 ALA 4 HB1 ALA 4 5.353 0.192 -2.282 28 HB2 ALA 4 HB2 ALA 4 5.011 -1.527 -2.467 29 HB3 ALA 4 HB3 ALA 4 6.564 -0.876 -2.990 30 H LEU 5 HN LEU 5 6.004 0.509 1.108 31 HA LEU 5 HA LEU 5 7.969 2.520 0.253 32 HB2 LEU 5 HB2 LEU 5 6.040 2.279 2.565 33 HB3 LEU 5 HB1 LEU 5 7.248 3.563 2.513 34 HG LEU 5 HG LEU 5 6.366 4.398 0.415 35 HD11 LEU 5 HD11 LEU 5 4.229 3.274 -0.477 36 HD12 LEU 5 HD12 LEU 5 4.673 1.896 0.529 37 HD13 LEU 5 HD13 LEU 5 5.749 2.429 -0.764 38 HD21 LEU 5 HD21 LEU 5 4.274 3.798 2.520 39 HD22 LEU 5 HD22 LEU 5 3.940 4.826 1.126 40 HD23 LEU 5 HD23 LEU 5 5.183 5.291 2.287 Start of MODEL 10 1 H1 LEU 1 HT1 LEU 1 -1.178 2.112 0.801 2 H2 LEU 1 HT2 LEU 1 -2.076 1.310 -0.397 3 H3 LEU 1 HT3 LEU 1 -0.913 2.467 -0.836 4 HA LEU 1 HA LEU 1 -0.464 -0.221 0.314 5 HB2 LEU 1 HB2 LEU 1 -0.780 0.364 -2.248 6 HB3 LEU 1 HB1 LEU 1 0.867 0.961 -2.119 7 HG LEU 1 HG LEU 1 0.990 -1.333 -2.839 8 HD11 LEU 1 HD11 LEU 1 1.558 -1.399 0.130 9 HD12 LEU 1 HD12 LEU 1 2.563 -0.510 -1.015 10 HD13 LEU 1 HD13 LEU 1 2.404 -2.259 -1.157 11 HD21 LEU 1 HD21 LEU 1 -1.393 -1.789 -1.691 12 HD22 LEU 1 HD22 LEU 1 -0.379 -2.409 -0.390 13 HD23 LEU 1 HD23 LEU 1 -0.257 -3.096 -2.005 14 H SER 2 HN SER 2 0.555 0.633 2.241 15 HA SER 2 HA SER 2 2.982 2.305 1.859 16 HB2 SER 2 HB2 SER 2 1.676 1.261 4.389 17 HB3 SER 2 HB1 SER 2 3.014 2.403 4.318 18 HG SER 2 HG SER 2 1.435 3.608 2.873 19 H GLU 3 HN GLU 3 2.229 -0.923 1.743 20 HA GLU 3 HA GLU 3 4.527 -1.953 3.236 21 HB2 GLU 3 HB2 GLU 3 2.284 -3.162 2.789 22 HB3 GLU 3 HB1 GLU 3 2.923 -3.481 1.178 23 HG2 GLU 3 HG2 GLU 3 4.842 -4.647 2.115 24 HG3 GLU 3 HG1 GLU 3 4.342 -4.224 3.754 25 H ALA 4 HN ALA 4 4.273 -0.322 0.371 26 HA ALA 4 HA ALA 4 6.387 -1.893 -1.035 27 HB1 ALA 4 HB1 ALA 4 5.923 -0.405 -2.935 28 HB2 ALA 4 HB2 ALA 4 4.818 0.544 -1.939 29 HB3 ALA 4 HB3 ALA 4 4.423 -1.125 -2.348 30 H LEU 5 HN LEU 5 6.192 0.480 1.253 31 HA LEU 5 HA LEU 5 8.351 2.201 0.228 32 HB2 LEU 5 HB2 LEU 5 6.708 2.123 2.763 33 HB3 LEU 5 HB1 LEU 5 8.112 3.178 2.616 34 HG LEU 5 HG LEU 5 7.143 4.358 0.764 35 HD11 LEU 5 HD11 LEU 5 4.824 3.673 -0.052 36 HD12 LEU 5 HD12 LEU 5 5.070 2.153 0.806 37 HD13 LEU 5 HD13 LEU 5 6.143 2.602 -0.520 38 HD21 LEU 5 HD21 LEU 5 5.056 3.802 2.893 39 HD22 LEU 5 HD22 LEU 5 4.987 5.147 1.755 40 HD23 LEU 5 HD23 LEU 5 6.291 5.060 2.939 Start of MODEL 11 1 H1 LEU 1 HT1 LEU 1 -2.200 1.448 -0.587 2 H2 LEU 1 HT2 LEU 1 -1.260 2.800 -0.169 3 H3 LEU 1 HT3 LEU 1 -1.699 1.666 1.018 4 HA LEU 1 HA LEU 1 -0.354 -0.023 -0.016 5 HB2 LEU 1 HB2 LEU 1 -0.567 0.602 -2.335 6 HB3 LEU 1 HB1 LEU 1 0.141 2.187 -2.032 7 HG LEU 1 HG LEU 1 2.307 1.229 -1.601 8 HD11 LEU 1 HD11 LEU 1 2.532 -1.339 -1.844 9 HD12 LEU 1 HD12 LEU 1 0.788 -1.384 -1.580 10 HD13 LEU 1 HD13 LEU 1 1.852 -0.725 -0.337 11 HD21 LEU 1 HD21 LEU 1 2.706 -0.028 -3.741 12 HD22 LEU 1 HD22 LEU 1 1.799 1.468 -3.963 13 HD23 LEU 1 HD23 LEU 1 0.960 -0.082 -3.981 14 H SER 2 HN SER 2 0.939 -0.039 1.759 15 HA SER 2 HA SER 2 2.992 2.131 2.033 16 HB2 SER 2 HB2 SER 2 1.475 0.824 4.314 17 HB3 SER 2 HB1 SER 2 2.718 2.063 4.463 18 HG SER 2 HG SER 2 0.064 2.256 3.686 19 H GLU 3 HN GLU 3 2.387 -1.065 1.510 20 HA GLU 3 HA GLU 3 4.585 -2.152 3.149 21 HB2 GLU 3 HB2 GLU 3 2.396 -3.376 2.577 22 HB3 GLU 3 HB1 GLU 3 3.067 -3.586 0.960 23 HG2 GLU 3 HG2 GLU 3 4.987 -4.780 1.859 24 HG3 GLU 3 HG1 GLU 3 4.457 -4.462 3.510 25 H ALA 4 HN ALA 4 4.361 -0.464 0.277 26 HA ALA 4 HA ALA 4 6.629 -1.905 -1.030 27 HB1 ALA 4 HB1 ALA 4 6.161 -0.227 -2.888 28 HB2 ALA 4 HB2 ALA 4 4.750 0.282 -1.960 29 HB3 ALA 4 HB3 ALA 4 4.859 -1.372 -2.562 30 H LEU 5 HN LEU 5 6.159 0.491 1.211 31 HA LEU 5 HA LEU 5 8.233 2.345 0.267 32 HB2 LEU 5 HB2 LEU 5 6.537 2.129 2.757 33 HB3 LEU 5 HB1 LEU 5 7.872 3.278 2.661 34 HG LEU 5 HG LEU 5 6.876 4.412 0.793 35 HD11 LEU 5 HD11 LEU 5 4.633 3.581 -0.096 36 HD12 LEU 5 HD12 LEU 5 4.955 2.073 0.756 37 HD13 LEU 5 HD13 LEU 5 6.034 2.604 -0.534 38 HD21 LEU 5 HD21 LEU 5 4.719 5.123 1.742 39 HD22 LEU 5 HD22 LEU 5 5.921 4.939 3.019 40 HD23 LEU 5 HD23 LEU 5 4.694 3.696 2.777