USER MOD reduce.3.24.130724 H: found=0, std=0, add=289, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 291 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 2 THR OG1 : rot -46:sc= 0.792 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= 0.0794 X(o=0.079,f=-0.0056) USER MOD Single : A 14 ASN : amide:sc= -0.131 K(o=-0.13,f=-0.77) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 100:sc= 1.24 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot -121:sc= 0.912 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= -2.54! C(o=-2.5!,f=-6.8!) USER MOD ----------------------------------------------------------------- ATOM 16 N THR A 2 -4.391 -2.754 1.996 1.00 0.00 N ATOM 17 CA THR A 2 -3.780 -2.669 0.639 1.00 0.00 C ATOM 18 C THR A 2 -2.780 -3.809 0.436 1.00 0.00 C ATOM 19 O THR A 2 -2.470 -4.547 1.351 1.00 0.00 O ATOM 20 CB THR A 2 -3.064 -1.317 0.616 1.00 0.00 C ATOM 21 OG1 THR A 2 -3.597 -0.484 1.636 1.00 0.00 O ATOM 22 CG2 THR A 2 -3.270 -0.652 -0.746 1.00 0.00 C ATOM 0 HA THR A 2 -4.521 -2.754 -0.155 1.00 0.00 H new ATOM 0 HB THR A 2 -1.998 -1.467 0.788 1.00 0.00 H new ATOM 0 HG1 THR A 2 -4.576 -0.529 1.617 1.00 0.00 H new ATOM 0 HG21 THR A 2 -2.760 0.311 -0.762 1.00 0.00 H new ATOM 0 HG22 THR A 2 -2.862 -1.292 -1.529 1.00 0.00 H new ATOM 0 HG23 THR A 2 -4.335 -0.501 -0.920 1.00 0.00 H new ATOM 30 N CYS A 3 -2.271 -3.956 -0.756 1.00 0.00 N ATOM 31 CA CYS A 3 -1.289 -5.047 -1.018 1.00 0.00 C ATOM 32 C CYS A 3 -0.207 -4.560 -1.984 1.00 0.00 C ATOM 33 O CYS A 3 -0.490 -4.143 -3.089 1.00 0.00 O ATOM 34 CB CYS A 3 -2.107 -6.173 -1.650 1.00 0.00 C ATOM 35 SG CYS A 3 -1.370 -7.767 -1.214 1.00 0.00 S ATOM 0 H CYS A 3 -2.492 -3.368 -1.560 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.781 -5.374 -0.111 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.138 -6.129 -1.300 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.132 -6.055 -2.733 1.00 0.00 H new ATOM 40 N CYS A 4 1.031 -4.607 -1.575 1.00 0.00 N ATOM 41 CA CYS A 4 2.130 -4.145 -2.470 1.00 0.00 C ATOM 42 C CYS A 4 3.120 -5.286 -2.725 1.00 0.00 C ATOM 43 O CYS A 4 3.299 -6.152 -1.892 1.00 0.00 O ATOM 44 CB CYS A 4 2.808 -3.004 -1.711 1.00 0.00 C ATOM 45 SG CYS A 4 1.567 -1.765 -1.258 1.00 0.00 S ATOM 0 H CYS A 4 1.329 -4.945 -0.660 1.00 0.00 H new ATOM 0 HA CYS A 4 1.761 -3.822 -3.444 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.298 -3.388 -0.817 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.583 -2.550 -2.329 1.00 0.00 H new ATOM 50 N PRO A 5 3.726 -5.245 -3.881 1.00 0.00 N ATOM 51 CA PRO A 5 4.705 -6.287 -4.267 1.00 0.00 C ATOM 52 C PRO A 5 6.048 -6.047 -3.575 1.00 0.00 C ATOM 53 O PRO A 5 6.273 -6.471 -2.460 1.00 0.00 O ATOM 54 CB PRO A 5 4.847 -6.101 -5.773 1.00 0.00 C ATOM 55 CG PRO A 5 4.486 -4.671 -6.030 1.00 0.00 C ATOM 56 CD PRO A 5 3.553 -4.233 -4.927 1.00 0.00 C ATOM 0 HA PRO A 5 4.388 -7.291 -3.986 1.00 0.00 H new ATOM 0 HB2 PRO A 5 5.864 -6.315 -6.102 1.00 0.00 H new ATOM 0 HB3 PRO A 5 4.187 -6.777 -6.317 1.00 0.00 H new ATOM 0 HG2 PRO A 5 5.380 -4.047 -6.047 1.00 0.00 H new ATOM 0 HG3 PRO A 5 4.006 -4.566 -7.003 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.807 -3.238 -4.563 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.520 -4.191 -5.273 1.00 0.00 H new ATOM 64 N SER A 6 6.942 -5.372 -4.239 1.00 0.00 N ATOM 65 CA SER A 6 8.279 -5.102 -3.637 1.00 0.00 C ATOM 66 C SER A 6 8.128 -4.520 -2.229 1.00 0.00 C ATOM 67 O SER A 6 7.401 -3.568 -2.012 1.00 0.00 O ATOM 68 CB SER A 6 8.931 -4.080 -4.568 1.00 0.00 C ATOM 69 OG SER A 6 10.342 -4.253 -4.537 1.00 0.00 O ATOM 0 H SER A 6 6.805 -4.994 -5.176 1.00 0.00 H new ATOM 0 HA SER A 6 8.874 -6.010 -3.539 1.00 0.00 H new ATOM 0 HB2 SER A 6 8.559 -4.207 -5.585 1.00 0.00 H new ATOM 0 HB3 SER A 6 8.670 -3.068 -4.257 1.00 0.00 H new ATOM 0 HG SER A 6 10.765 -3.601 -5.134 1.00 0.00 H new ATOM 75 N ILE A 7 8.815 -5.079 -1.270 1.00 0.00 N ATOM 76 CA ILE A 7 8.716 -4.548 0.118 1.00 0.00 C ATOM 77 C ILE A 7 8.944 -3.035 0.100 1.00 0.00 C ATOM 78 O ILE A 7 8.268 -2.285 0.775 1.00 0.00 O ATOM 79 CB ILE A 7 9.830 -5.250 0.896 1.00 0.00 C ATOM 80 CG1 ILE A 7 9.411 -6.693 1.191 1.00 0.00 C ATOM 81 CG2 ILE A 7 10.076 -4.512 2.213 1.00 0.00 C ATOM 82 CD1 ILE A 7 8.194 -6.693 2.117 1.00 0.00 C ATOM 0 H ILE A 7 9.438 -5.878 -1.388 1.00 0.00 H new ATOM 0 HA ILE A 7 7.740 -4.727 0.568 1.00 0.00 H new ATOM 0 HB ILE A 7 10.745 -5.249 0.303 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.174 -7.211 0.262 1.00 0.00 H new ATOM 0 HG13 ILE A 7 10.235 -7.234 1.656 1.00 0.00 H new ATOM 0 HG21 ILE A 7 10.870 -5.012 2.768 1.00 0.00 H new ATOM 0 HG22 ILE A 7 10.371 -3.484 2.004 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.162 -4.513 2.807 1.00 0.00 H new ATOM 0 HD11 ILE A 7 7.896 -7.720 2.327 1.00 0.00 H new ATOM 0 HD12 ILE A 7 8.447 -6.191 3.051 1.00 0.00 H new ATOM 0 HD13 ILE A 7 7.370 -6.168 1.635 1.00 0.00 H new ATOM 94 N VAL A 8 9.889 -2.584 -0.680 1.00 0.00 N ATOM 95 CA VAL A 8 10.160 -1.122 -0.758 1.00 0.00 C ATOM 96 C VAL A 8 8.866 -0.374 -1.082 1.00 0.00 C ATOM 97 O VAL A 8 8.529 0.611 -0.454 1.00 0.00 O ATOM 98 CB VAL A 8 11.168 -0.967 -1.897 1.00 0.00 C ATOM 99 CG1 VAL A 8 11.325 0.515 -2.244 1.00 0.00 C ATOM 100 CG2 VAL A 8 12.521 -1.533 -1.461 1.00 0.00 C ATOM 0 H VAL A 8 10.485 -3.167 -1.267 1.00 0.00 H new ATOM 0 HA VAL A 8 10.542 -0.717 0.179 1.00 0.00 H new ATOM 0 HB VAL A 8 10.811 -1.509 -2.773 1.00 0.00 H new ATOM 0 HG11 VAL A 8 12.044 0.624 -3.056 1.00 0.00 H new ATOM 0 HG12 VAL A 8 10.362 0.920 -2.555 1.00 0.00 H new ATOM 0 HG13 VAL A 8 11.681 1.058 -1.369 1.00 0.00 H new ATOM 0 HG21 VAL A 8 13.240 -1.423 -2.273 1.00 0.00 H new ATOM 0 HG22 VAL A 8 12.877 -0.991 -0.585 1.00 0.00 H new ATOM 0 HG23 VAL A 8 12.411 -2.589 -1.214 1.00 0.00 H new ATOM 110 N ALA A 9 8.135 -0.840 -2.058 1.00 0.00 N ATOM 111 CA ALA A 9 6.858 -0.163 -2.423 1.00 0.00 C ATOM 112 C ALA A 9 6.014 0.069 -1.168 1.00 0.00 C ATOM 113 O ALA A 9 5.582 1.172 -0.896 1.00 0.00 O ATOM 114 CB ALA A 9 6.153 -1.130 -3.375 1.00 0.00 C ATOM 0 H ALA A 9 8.367 -1.660 -2.618 1.00 0.00 H new ATOM 0 HA ALA A 9 7.021 0.811 -2.884 1.00 0.00 H new ATOM 0 HB1 ALA A 9 5.201 -0.702 -3.690 1.00 0.00 H new ATOM 0 HB2 ALA A 9 6.780 -1.302 -4.250 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.974 -2.077 -2.865 1.00 0.00 H new ATOM 120 N ARG A 10 5.778 -0.959 -0.400 1.00 0.00 N ATOM 121 CA ARG A 10 4.963 -0.784 0.837 1.00 0.00 C ATOM 122 C ARG A 10 5.582 0.303 1.721 1.00 0.00 C ATOM 123 O ARG A 10 4.893 1.151 2.253 1.00 0.00 O ATOM 124 CB ARG A 10 5.003 -2.137 1.547 1.00 0.00 C ATOM 125 CG ARG A 10 4.037 -2.111 2.733 1.00 0.00 C ATOM 126 CD ARG A 10 4.314 -3.303 3.655 1.00 0.00 C ATOM 127 NE ARG A 10 3.323 -4.345 3.261 1.00 0.00 N ATOM 128 CZ ARG A 10 2.048 -4.069 3.262 1.00 0.00 C ATOM 129 NH1 ARG A 10 1.541 -3.322 4.206 1.00 0.00 N ATOM 130 NH2 ARG A 10 1.277 -4.537 2.319 1.00 0.00 N ATOM 0 H ARG A 10 6.112 -1.907 -0.573 1.00 0.00 H new ATOM 0 HA ARG A 10 3.941 -0.478 0.615 1.00 0.00 H new ATOM 0 HB2 ARG A 10 4.727 -2.933 0.855 1.00 0.00 H new ATOM 0 HB3 ARG A 10 6.015 -2.351 1.891 1.00 0.00 H new ATOM 0 HG2 ARG A 10 4.150 -1.178 3.286 1.00 0.00 H new ATOM 0 HG3 ARG A 10 3.008 -2.147 2.376 1.00 0.00 H new ATOM 0 HD2 ARG A 10 5.335 -3.665 3.533 1.00 0.00 H new ATOM 0 HD3 ARG A 10 4.197 -3.025 4.703 1.00 0.00 H new ATOM 0 HE ARG A 10 3.642 -5.275 2.990 1.00 0.00 H new ATOM 0 HH11 ARG A 10 2.142 -2.954 4.943 1.00 0.00 H new ATOM 0 HH12 ARG A 10 0.544 -3.107 4.206 1.00 0.00 H new ATOM 0 HH21 ARG A 10 1.671 -5.119 1.580 1.00 0.00 H new ATOM 0 HH22 ARG A 10 0.280 -4.321 2.321 1.00 0.00 H new ATOM 144 N SER A 11 6.878 0.286 1.878 1.00 0.00 N ATOM 145 CA SER A 11 7.538 1.320 2.724 1.00 0.00 C ATOM 146 C SER A 11 7.034 2.712 2.335 1.00 0.00 C ATOM 147 O SER A 11 6.512 3.445 3.152 1.00 0.00 O ATOM 148 CB SER A 11 9.030 1.186 2.423 1.00 0.00 C ATOM 149 OG SER A 11 9.775 1.466 3.602 1.00 0.00 O ATOM 0 H SER A 11 7.507 -0.398 1.458 1.00 0.00 H new ATOM 0 HA SER A 11 7.325 1.187 3.785 1.00 0.00 H new ATOM 0 HB2 SER A 11 9.252 0.179 2.069 1.00 0.00 H new ATOM 0 HB3 SER A 11 9.315 1.874 1.627 1.00 0.00 H new ATOM 0 HG SER A 11 10.733 1.379 3.412 1.00 0.00 H new ATOM 155 N ASN A 12 7.179 3.077 1.091 1.00 0.00 N ATOM 156 CA ASN A 12 6.702 4.417 0.649 1.00 0.00 C ATOM 157 C ASN A 12 5.194 4.539 0.889 1.00 0.00 C ATOM 158 O ASN A 12 4.687 5.602 1.189 1.00 0.00 O ATOM 159 CB ASN A 12 7.016 4.477 -0.845 1.00 0.00 C ATOM 160 CG ASN A 12 8.533 4.482 -1.047 1.00 0.00 C ATOM 161 OD1 ASN A 12 9.146 5.529 -1.100 1.00 0.00 O ATOM 162 ND2 ASN A 12 9.166 3.347 -1.162 1.00 0.00 N ATOM 0 H ASN A 12 7.607 2.506 0.362 1.00 0.00 H new ATOM 0 HA ASN A 12 7.180 5.230 1.195 1.00 0.00 H new ATOM 0 HB2 ASN A 12 6.573 3.622 -1.355 1.00 0.00 H new ATOM 0 HB3 ASN A 12 6.577 5.373 -1.284 1.00 0.00 H new ATOM 0 HD21 ASN A 12 10.177 3.338 -1.297 1.00 0.00 H new ATOM 0 HD22 ASN A 12 8.650 2.468 -1.117 1.00 0.00 H new ATOM 169 N PHE A 13 4.475 3.456 0.766 1.00 0.00 N ATOM 170 CA PHE A 13 3.002 3.511 0.993 1.00 0.00 C ATOM 171 C PHE A 13 2.714 3.712 2.483 1.00 0.00 C ATOM 172 O PHE A 13 1.784 4.396 2.859 1.00 0.00 O ATOM 173 CB PHE A 13 2.474 2.156 0.524 1.00 0.00 C ATOM 174 CG PHE A 13 1.046 1.992 0.986 1.00 0.00 C ATOM 175 CD1 PHE A 13 0.095 2.972 0.678 1.00 0.00 C ATOM 176 CD2 PHE A 13 0.673 0.863 1.724 1.00 0.00 C ATOM 177 CE1 PHE A 13 -1.229 2.824 1.108 1.00 0.00 C ATOM 178 CE2 PHE A 13 -0.652 0.715 2.155 1.00 0.00 C ATOM 179 CZ PHE A 13 -1.602 1.695 1.846 1.00 0.00 C ATOM 0 H PHE A 13 4.843 2.537 0.519 1.00 0.00 H new ATOM 0 HA PHE A 13 2.530 4.335 0.458 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.527 2.088 -0.563 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.093 1.353 0.924 1.00 0.00 H new ATOM 0 HD1 PHE A 13 0.383 3.843 0.108 1.00 0.00 H new ATOM 0 HD2 PHE A 13 1.406 0.106 1.961 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -1.962 3.581 0.870 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -0.940 -0.155 2.726 1.00 0.00 H new ATOM 0 HZ PHE A 13 -2.623 1.580 2.177 1.00 0.00 H new ATOM 189 N ASN A 14 3.512 3.124 3.333 1.00 0.00 N ATOM 190 CA ASN A 14 3.290 3.287 4.799 1.00 0.00 C ATOM 191 C ASN A 14 3.710 4.694 5.224 1.00 0.00 C ATOM 192 O ASN A 14 3.017 5.366 5.960 1.00 0.00 O ATOM 193 CB ASN A 14 4.183 2.234 5.456 1.00 0.00 C ATOM 194 CG ASN A 14 3.332 1.331 6.351 1.00 0.00 C ATOM 195 OD1 ASN A 14 2.395 1.784 6.975 1.00 0.00 O ATOM 196 ND2 ASN A 14 3.621 0.060 6.438 1.00 0.00 N ATOM 0 H ASN A 14 4.307 2.539 3.076 1.00 0.00 H new ATOM 0 HA ASN A 14 2.246 3.160 5.084 1.00 0.00 H new ATOM 0 HB2 ASN A 14 4.684 1.639 4.693 1.00 0.00 H new ATOM 0 HB3 ASN A 14 4.962 2.718 6.045 1.00 0.00 H new ATOM 0 HD21 ASN A 14 3.059 -0.551 7.030 1.00 0.00 H new ATOM 0 HD22 ASN A 14 4.409 -0.321 5.914 1.00 0.00 H new ATOM 203 N VAL A 15 4.839 5.145 4.753 1.00 0.00 N ATOM 204 CA VAL A 15 5.302 6.511 5.114 1.00 0.00 C ATOM 205 C VAL A 15 4.207 7.525 4.759 1.00 0.00 C ATOM 206 O VAL A 15 3.856 8.380 5.548 1.00 0.00 O ATOM 207 CB VAL A 15 6.585 6.710 4.281 1.00 0.00 C ATOM 208 CG1 VAL A 15 6.466 7.918 3.345 1.00 0.00 C ATOM 209 CG2 VAL A 15 7.769 6.923 5.229 1.00 0.00 C ATOM 0 H VAL A 15 5.461 4.625 4.133 1.00 0.00 H new ATOM 0 HA VAL A 15 5.505 6.646 6.176 1.00 0.00 H new ATOM 0 HB VAL A 15 6.737 5.820 3.670 1.00 0.00 H new ATOM 0 HG11 VAL A 15 7.388 8.028 2.774 1.00 0.00 H new ATOM 0 HG12 VAL A 15 5.631 7.767 2.661 1.00 0.00 H new ATOM 0 HG13 VAL A 15 6.294 8.819 3.934 1.00 0.00 H new ATOM 0 HG21 VAL A 15 8.680 7.064 4.647 1.00 0.00 H new ATOM 0 HG22 VAL A 15 7.590 7.806 5.843 1.00 0.00 H new ATOM 0 HG23 VAL A 15 7.881 6.051 5.873 1.00 0.00 H new ATOM 219 N CYS A 16 3.664 7.425 3.577 1.00 0.00 N ATOM 220 CA CYS A 16 2.586 8.370 3.167 1.00 0.00 C ATOM 221 C CYS A 16 1.318 8.100 3.981 1.00 0.00 C ATOM 222 O CYS A 16 0.494 8.972 4.176 1.00 0.00 O ATOM 223 CB CYS A 16 2.342 8.076 1.687 1.00 0.00 C ATOM 224 SG CYS A 16 0.903 9.011 1.116 1.00 0.00 S ATOM 0 H CYS A 16 3.920 6.729 2.876 1.00 0.00 H new ATOM 0 HA CYS A 16 2.861 9.411 3.335 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.221 8.347 1.102 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.177 7.009 1.540 1.00 0.00 H new ATOM 229 N ARG A 17 1.160 6.896 4.460 1.00 0.00 N ATOM 230 CA ARG A 17 -0.049 6.562 5.265 1.00 0.00 C ATOM 231 C ARG A 17 0.211 6.862 6.744 1.00 0.00 C ATOM 232 O ARG A 17 -0.683 6.811 7.565 1.00 0.00 O ATOM 233 CB ARG A 17 -0.261 5.063 5.049 1.00 0.00 C ATOM 234 CG ARG A 17 -1.731 4.711 5.290 1.00 0.00 C ATOM 235 CD ARG A 17 -2.164 3.625 4.301 1.00 0.00 C ATOM 236 NE ARG A 17 -2.480 2.439 5.143 1.00 0.00 N ATOM 237 CZ ARG A 17 -3.502 2.466 5.954 1.00 0.00 C ATOM 238 NH1 ARG A 17 -4.702 2.216 5.503 1.00 0.00 N ATOM 239 NH2 ARG A 17 -3.325 2.745 7.217 1.00 0.00 N ATOM 0 H ARG A 17 1.818 6.128 4.328 1.00 0.00 H new ATOM 0 HA ARG A 17 -0.923 7.143 4.970 1.00 0.00 H new ATOM 0 HB2 ARG A 17 0.028 4.787 4.035 1.00 0.00 H new ATOM 0 HB3 ARG A 17 0.375 4.494 5.727 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -1.870 4.362 6.313 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -2.353 5.598 5.168 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -3.033 3.941 3.723 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -1.371 3.402 3.588 1.00 0.00 H new ATOM 0 HE ARG A 17 -1.897 1.604 5.086 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -4.841 1.999 4.516 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -5.500 2.237 6.138 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -2.388 2.942 7.569 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -4.123 2.766 7.851 1.00 0.00 H new ATOM 253 N LEU A 18 1.430 7.175 7.084 1.00 0.00 N ATOM 254 CA LEU A 18 1.758 7.482 8.504 1.00 0.00 C ATOM 255 C LEU A 18 0.977 8.709 8.986 1.00 0.00 C ATOM 256 O LEU A 18 0.420 8.699 10.067 1.00 0.00 O ATOM 257 CB LEU A 18 3.260 7.768 8.507 1.00 0.00 C ATOM 258 CG LEU A 18 3.886 7.176 9.770 1.00 0.00 C ATOM 259 CD1 LEU A 18 3.204 7.772 11.003 1.00 0.00 C ATOM 260 CD2 LEU A 18 3.694 5.657 9.767 1.00 0.00 C ATOM 0 H LEU A 18 2.216 7.232 6.437 1.00 0.00 H new ATOM 0 HA LEU A 18 1.493 6.662 9.172 1.00 0.00 H new ATOM 0 HB2 LEU A 18 3.725 7.337 7.621 1.00 0.00 H new ATOM 0 HB3 LEU A 18 3.437 8.843 8.469 1.00 0.00 H new ATOM 0 HG LEU A 18 4.950 7.410 9.794 1.00 0.00 H new ATOM 0 HD11 LEU A 18 3.649 7.351 11.904 1.00 0.00 H new ATOM 0 HD12 LEU A 18 3.336 8.854 11.005 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.140 7.536 10.980 1.00 0.00 H new ATOM 0 HD21 LEU A 18 4.139 5.232 10.667 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.629 5.425 9.745 1.00 0.00 H new ATOM 0 HD23 LEU A 18 4.176 5.231 8.887 1.00 0.00 H new ATOM 272 N PRO A 19 0.963 9.731 8.171 1.00 0.00 N ATOM 273 CA PRO A 19 0.247 10.973 8.532 1.00 0.00 C ATOM 274 C PRO A 19 -1.258 10.796 8.309 1.00 0.00 C ATOM 275 O PRO A 19 -1.767 9.693 8.291 1.00 0.00 O ATOM 276 CB PRO A 19 0.829 12.012 7.576 1.00 0.00 C ATOM 277 CG PRO A 19 1.323 11.237 6.397 1.00 0.00 C ATOM 278 CD PRO A 19 1.604 9.827 6.855 1.00 0.00 C ATOM 0 HA PRO A 19 0.368 11.256 9.578 1.00 0.00 H new ATOM 0 HB2 PRO A 19 0.073 12.739 7.279 1.00 0.00 H new ATOM 0 HB3 PRO A 19 1.639 12.569 8.047 1.00 0.00 H new ATOM 0 HG2 PRO A 19 0.579 11.238 5.600 1.00 0.00 H new ATOM 0 HG3 PRO A 19 2.226 11.694 5.991 1.00 0.00 H new ATOM 0 HD2 PRO A 19 1.193 9.095 6.160 1.00 0.00 H new ATOM 0 HD3 PRO A 19 2.675 9.638 6.921 1.00 0.00 H new ATOM 286 N GLY A 20 -1.972 11.871 8.139 1.00 0.00 N ATOM 287 CA GLY A 20 -3.442 11.762 7.918 1.00 0.00 C ATOM 288 C GLY A 20 -3.726 11.686 6.418 1.00 0.00 C ATOM 289 O GLY A 20 -4.386 12.539 5.857 1.00 0.00 O ATOM 0 H GLY A 20 -1.603 12.822 8.143 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -3.831 10.875 8.418 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -3.951 12.622 8.352 1.00 0.00 H new ATOM 293 N THR A 21 -3.232 10.673 5.762 1.00 0.00 N ATOM 294 CA THR A 21 -3.472 10.545 4.296 1.00 0.00 C ATOM 295 C THR A 21 -4.223 9.246 3.992 1.00 0.00 C ATOM 296 O THR A 21 -3.966 8.221 4.590 1.00 0.00 O ATOM 297 CB THR A 21 -2.078 10.521 3.667 1.00 0.00 C ATOM 298 OG1 THR A 21 -1.409 11.739 3.961 1.00 0.00 O ATOM 299 CG2 THR A 21 -2.203 10.359 2.153 1.00 0.00 C ATOM 0 H THR A 21 -2.672 9.928 6.177 1.00 0.00 H new ATOM 0 HA THR A 21 -4.081 11.360 3.905 1.00 0.00 H new ATOM 0 HB THR A 21 -1.509 9.685 4.073 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.515 11.726 3.561 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.209 10.342 1.706 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.718 9.425 1.928 1.00 0.00 H new ATOM 0 HG23 THR A 21 -2.771 11.194 1.743 1.00 0.00 H new ATOM 307 N PRO A 22 -5.137 9.341 3.067 1.00 0.00 N ATOM 308 CA PRO A 22 -5.952 8.167 2.668 1.00 0.00 C ATOM 309 C PRO A 22 -5.112 7.168 1.862 1.00 0.00 C ATOM 310 O PRO A 22 -3.995 7.448 1.474 1.00 0.00 O ATOM 311 CB PRO A 22 -7.053 8.773 1.803 1.00 0.00 C ATOM 312 CG PRO A 22 -6.472 10.048 1.277 1.00 0.00 C ATOM 313 CD PRO A 22 -5.497 10.545 2.310 1.00 0.00 C ATOM 0 HA PRO A 22 -6.341 7.611 3.521 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -7.332 8.101 0.991 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -7.955 8.961 2.386 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -5.971 9.879 0.324 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -7.255 10.785 1.100 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -4.622 11.001 1.846 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -5.948 11.301 2.953 1.00 0.00 H new ATOM 321 N GLU A 23 -5.646 6.003 1.612 1.00 0.00 N ATOM 322 CA GLU A 23 -4.886 4.981 0.836 1.00 0.00 C ATOM 323 C GLU A 23 -4.807 5.379 -0.640 1.00 0.00 C ATOM 324 O GLU A 23 -3.740 5.471 -1.211 1.00 0.00 O ATOM 325 CB GLU A 23 -5.689 3.689 0.996 1.00 0.00 C ATOM 326 CG GLU A 23 -4.842 2.648 1.726 1.00 0.00 C ATOM 327 CD GLU A 23 -5.749 1.536 2.258 1.00 0.00 C ATOM 328 OE1 GLU A 23 -6.292 1.707 3.337 1.00 0.00 O ATOM 329 OE2 GLU A 23 -5.883 0.533 1.577 1.00 0.00 O ATOM 0 H GLU A 23 -6.577 5.714 1.912 1.00 0.00 H new ATOM 0 HA GLU A 23 -3.860 4.876 1.190 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -6.605 3.884 1.554 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -5.987 3.310 0.018 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -4.096 2.231 1.050 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -4.301 3.116 2.549 1.00 0.00 H new ATOM 336 N ALA A 24 -5.932 5.610 -1.261 1.00 0.00 N ATOM 337 CA ALA A 24 -5.931 5.996 -2.703 1.00 0.00 C ATOM 338 C ALA A 24 -4.779 6.962 -3.002 1.00 0.00 C ATOM 339 O ALA A 24 -4.269 7.010 -4.104 1.00 0.00 O ATOM 340 CB ALA A 24 -7.277 6.685 -2.929 1.00 0.00 C ATOM 0 H ALA A 24 -6.855 5.548 -0.831 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.795 5.134 -3.356 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.354 7.000 -3.970 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -8.085 5.990 -2.699 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -7.353 7.557 -2.279 1.00 0.00 H new ATOM 346 N LEU A 25 -4.366 7.731 -2.033 1.00 0.00 N ATOM 347 CA LEU A 25 -3.251 8.692 -2.268 1.00 0.00 C ATOM 348 C LEU A 25 -1.897 7.981 -2.171 1.00 0.00 C ATOM 349 O LEU A 25 -1.054 8.112 -3.036 1.00 0.00 O ATOM 350 CB LEU A 25 -3.387 9.735 -1.158 1.00 0.00 C ATOM 351 CG LEU A 25 -3.133 11.128 -1.736 1.00 0.00 C ATOM 352 CD1 LEU A 25 -3.409 12.186 -0.665 1.00 0.00 C ATOM 353 CD2 LEU A 25 -1.675 11.234 -2.190 1.00 0.00 C ATOM 0 H LEU A 25 -4.752 7.736 -1.089 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.300 9.139 -3.261 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.384 9.687 -0.719 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.676 9.526 -0.358 1.00 0.00 H new ATOM 0 HG LEU A 25 -3.794 11.292 -2.587 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -3.228 13.178 -1.078 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -4.447 12.113 -0.340 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -2.749 12.022 0.187 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -1.493 12.227 -2.602 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.016 11.069 -1.338 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.476 10.482 -2.954 1.00 0.00 H new ATOM 365 N CYS A 26 -1.677 7.237 -1.121 1.00 0.00 N ATOM 366 CA CYS A 26 -0.371 6.531 -0.968 1.00 0.00 C ATOM 367 C CYS A 26 -0.377 5.208 -1.743 1.00 0.00 C ATOM 368 O CYS A 26 0.651 4.722 -2.170 1.00 0.00 O ATOM 369 CB CYS A 26 -0.232 6.270 0.533 1.00 0.00 C ATOM 370 SG CYS A 26 -0.652 7.770 1.456 1.00 0.00 S ATOM 0 H CYS A 26 -2.343 7.087 -0.363 1.00 0.00 H new ATOM 0 HA CYS A 26 0.458 7.120 -1.360 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.888 5.452 0.832 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.787 5.962 0.765 1.00 0.00 H new ATOM 375 N ALA A 27 -1.528 4.619 -1.922 1.00 0.00 N ATOM 376 CA ALA A 27 -1.598 3.325 -2.663 1.00 0.00 C ATOM 377 C ALA A 27 -1.402 3.554 -4.166 1.00 0.00 C ATOM 378 O ALA A 27 -0.613 2.887 -4.806 1.00 0.00 O ATOM 379 CB ALA A 27 -3.000 2.785 -2.383 1.00 0.00 C ATOM 0 H ALA A 27 -2.423 4.977 -1.588 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.820 2.630 -2.348 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -3.132 1.832 -2.895 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -3.127 2.642 -1.310 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.743 3.496 -2.744 1.00 0.00 H new ATOM 385 N THR A 28 -2.116 4.487 -4.734 1.00 0.00 N ATOM 386 CA THR A 28 -1.970 4.747 -6.196 1.00 0.00 C ATOM 387 C THR A 28 -0.678 5.522 -6.477 1.00 0.00 C ATOM 388 O THR A 28 -0.146 5.482 -7.569 1.00 0.00 O ATOM 389 CB THR A 28 -3.190 5.589 -6.572 1.00 0.00 C ATOM 390 OG1 THR A 28 -4.335 5.089 -5.894 1.00 0.00 O ATOM 391 CG2 THR A 28 -3.416 5.518 -8.083 1.00 0.00 C ATOM 0 H THR A 28 -2.792 5.079 -4.252 1.00 0.00 H new ATOM 0 HA THR A 28 -1.915 3.824 -6.772 1.00 0.00 H new ATOM 0 HB THR A 28 -3.020 6.626 -6.282 1.00 0.00 H new ATOM 0 HG1 THR A 28 -4.520 5.646 -5.109 1.00 0.00 H new ATOM 0 HG21 THR A 28 -4.286 6.119 -8.349 1.00 0.00 H new ATOM 0 HG22 THR A 28 -2.537 5.902 -8.601 1.00 0.00 H new ATOM 0 HG23 THR A 28 -3.586 4.482 -8.377 1.00 0.00 H new ATOM 399 N TYR A 29 -0.171 6.228 -5.503 1.00 0.00 N ATOM 400 CA TYR A 29 1.083 7.005 -5.724 1.00 0.00 C ATOM 401 C TYR A 29 2.307 6.093 -5.592 1.00 0.00 C ATOM 402 O TYR A 29 3.424 6.499 -5.849 1.00 0.00 O ATOM 403 CB TYR A 29 1.087 8.071 -4.628 1.00 0.00 C ATOM 404 CG TYR A 29 2.338 8.908 -4.741 1.00 0.00 C ATOM 405 CD1 TYR A 29 2.594 9.627 -5.915 1.00 0.00 C ATOM 406 CD2 TYR A 29 3.241 8.966 -3.674 1.00 0.00 C ATOM 407 CE1 TYR A 29 3.753 10.403 -6.021 1.00 0.00 C ATOM 408 CE2 TYR A 29 4.402 9.743 -3.780 1.00 0.00 C ATOM 409 CZ TYR A 29 4.658 10.461 -4.954 1.00 0.00 C ATOM 410 OH TYR A 29 5.801 11.227 -5.060 1.00 0.00 O ATOM 0 H TYR A 29 -0.569 6.301 -4.567 1.00 0.00 H new ATOM 0 HA TYR A 29 1.124 7.444 -6.721 1.00 0.00 H new ATOM 0 HB2 TYR A 29 0.204 8.704 -4.719 1.00 0.00 H new ATOM 0 HB3 TYR A 29 1.041 7.599 -3.647 1.00 0.00 H new ATOM 0 HD1 TYR A 29 1.897 9.582 -6.739 1.00 0.00 H new ATOM 0 HD2 TYR A 29 3.043 8.412 -2.768 1.00 0.00 H new ATOM 0 HE1 TYR A 29 3.950 10.958 -6.926 1.00 0.00 H new ATOM 0 HE2 TYR A 29 5.099 9.788 -2.956 1.00 0.00 H new ATOM 0 HH TYR A 29 6.319 11.158 -4.231 1.00 0.00 H new ATOM 420 N THR A 30 2.106 4.866 -5.195 1.00 0.00 N ATOM 421 CA THR A 30 3.261 3.934 -5.049 1.00 0.00 C ATOM 422 C THR A 30 3.092 2.732 -5.984 1.00 0.00 C ATOM 423 O THR A 30 4.047 2.064 -6.329 1.00 0.00 O ATOM 424 CB THR A 30 3.227 3.488 -3.586 1.00 0.00 C ATOM 425 OG1 THR A 30 1.923 3.020 -3.267 1.00 0.00 O ATOM 426 CG2 THR A 30 3.585 4.669 -2.681 1.00 0.00 C ATOM 0 H THR A 30 1.195 4.469 -4.966 1.00 0.00 H new ATOM 0 HA THR A 30 4.209 4.405 -5.308 1.00 0.00 H new ATOM 0 HB THR A 30 3.949 2.686 -3.432 1.00 0.00 H new ATOM 0 HG1 THR A 30 1.557 3.550 -2.529 1.00 0.00 H new ATOM 0 HG21 THR A 30 3.560 4.350 -1.639 1.00 0.00 H new ATOM 0 HG22 THR A 30 4.585 5.026 -2.927 1.00 0.00 H new ATOM 0 HG23 THR A 30 2.865 5.474 -2.831 1.00 0.00 H new ATOM 434 N GLY A 31 1.885 2.454 -6.397 1.00 0.00 N ATOM 435 CA GLY A 31 1.658 1.297 -7.311 1.00 0.00 C ATOM 436 C GLY A 31 1.126 0.104 -6.513 1.00 0.00 C ATOM 437 O GLY A 31 1.487 -1.029 -6.759 1.00 0.00 O ATOM 0 H GLY A 31 1.047 2.977 -6.142 1.00 0.00 H new ATOM 0 HA2 GLY A 31 0.947 1.571 -8.090 1.00 0.00 H new ATOM 0 HA3 GLY A 31 2.589 1.027 -7.809 1.00 0.00 H new ATOM 441 N CYS A 32 0.268 0.348 -5.560 1.00 0.00 N ATOM 442 CA CYS A 32 -0.284 -0.776 -4.749 1.00 0.00 C ATOM 443 C CYS A 32 -1.756 -1.010 -5.101 1.00 0.00 C ATOM 444 O CYS A 32 -2.317 -0.340 -5.945 1.00 0.00 O ATOM 445 CB CYS A 32 -0.142 -0.324 -3.296 1.00 0.00 C ATOM 446 SG CYS A 32 1.592 -0.451 -2.793 1.00 0.00 S ATOM 0 H CYS A 32 -0.074 1.275 -5.308 1.00 0.00 H new ATOM 0 HA CYS A 32 0.238 -1.715 -4.935 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.489 0.704 -3.188 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.766 -0.941 -2.649 1.00 0.00 H new ATOM 451 N ILE A 33 -2.385 -1.959 -4.460 1.00 0.00 N ATOM 452 CA ILE A 33 -3.819 -2.237 -4.760 1.00 0.00 C ATOM 453 C ILE A 33 -4.651 -2.195 -3.475 1.00 0.00 C ATOM 454 O ILE A 33 -4.174 -2.513 -2.404 1.00 0.00 O ATOM 455 CB ILE A 33 -3.832 -3.644 -5.355 1.00 0.00 C ATOM 456 CG1 ILE A 33 -3.176 -4.616 -4.372 1.00 0.00 C ATOM 457 CG2 ILE A 33 -3.052 -3.652 -6.672 1.00 0.00 C ATOM 458 CD1 ILE A 33 -3.729 -6.023 -4.599 1.00 0.00 C ATOM 0 H ILE A 33 -1.968 -2.553 -3.743 1.00 0.00 H new ATOM 0 HA ILE A 33 -4.247 -1.499 -5.439 1.00 0.00 H new ATOM 0 HB ILE A 33 -4.862 -3.949 -5.541 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -2.095 -4.613 -4.508 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -3.369 -4.299 -3.347 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -3.062 -4.657 -7.095 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -3.515 -2.958 -7.373 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -2.022 -3.347 -6.487 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -3.261 -6.715 -3.899 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -4.807 -6.020 -4.441 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -3.513 -6.339 -5.620 1.00 0.00 H new ATOM 470 N ILE A 34 -5.893 -1.808 -3.575 1.00 0.00 N ATOM 471 CA ILE A 34 -6.760 -1.750 -2.362 1.00 0.00 C ATOM 472 C ILE A 34 -7.806 -2.868 -2.413 1.00 0.00 C ATOM 473 O ILE A 34 -8.552 -2.988 -3.366 1.00 0.00 O ATOM 474 CB ILE A 34 -7.434 -0.380 -2.424 1.00 0.00 C ATOM 475 CG1 ILE A 34 -6.364 0.707 -2.552 1.00 0.00 C ATOM 476 CG2 ILE A 34 -8.246 -0.148 -1.148 1.00 0.00 C ATOM 477 CD1 ILE A 34 -6.931 1.891 -3.337 1.00 0.00 C ATOM 0 H ILE A 34 -6.346 -1.529 -4.445 1.00 0.00 H new ATOM 0 HA ILE A 34 -6.195 -1.883 -1.439 1.00 0.00 H new ATOM 0 HB ILE A 34 -8.099 -0.342 -3.287 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -6.042 1.033 -1.563 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -5.485 0.309 -3.058 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -8.726 0.830 -1.195 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -9.008 -0.922 -1.056 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -7.584 -0.186 -0.283 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -6.169 2.665 -3.428 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -7.231 1.558 -4.331 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -7.797 2.294 -2.812 1.00 0.00 H new ATOM 489 N ILE A 35 -7.865 -3.690 -1.402 1.00 0.00 N ATOM 490 CA ILE A 35 -8.861 -4.799 -1.402 1.00 0.00 C ATOM 491 C ILE A 35 -9.753 -4.719 -0.160 1.00 0.00 C ATOM 492 O ILE A 35 -9.274 -4.506 0.936 1.00 0.00 O ATOM 493 CB ILE A 35 -8.025 -6.078 -1.381 1.00 0.00 C ATOM 494 CG1 ILE A 35 -6.999 -5.997 -0.248 1.00 0.00 C ATOM 495 CG2 ILE A 35 -7.294 -6.231 -2.716 1.00 0.00 C ATOM 496 CD1 ILE A 35 -6.286 -7.342 -0.110 1.00 0.00 C ATOM 0 H ILE A 35 -7.268 -3.642 -0.577 1.00 0.00 H new ATOM 0 HA ILE A 35 -9.524 -4.756 -2.266 1.00 0.00 H new ATOM 0 HB ILE A 35 -8.678 -6.936 -1.222 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -6.275 -5.209 -0.454 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -7.494 -5.738 0.688 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -6.697 -7.143 -2.702 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -8.022 -6.286 -3.525 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -6.641 -5.373 -2.874 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -5.555 -7.285 0.697 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -7.016 -8.119 0.116 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -5.778 -7.582 -1.044 1.00 0.00 H new ATOM 508 N PRO A 36 -11.028 -4.893 -0.377 1.00 0.00 N ATOM 509 CA PRO A 36 -12.005 -4.840 0.735 1.00 0.00 C ATOM 510 C PRO A 36 -11.979 -6.146 1.534 1.00 0.00 C ATOM 511 O PRO A 36 -12.995 -6.784 1.729 1.00 0.00 O ATOM 512 CB PRO A 36 -13.344 -4.668 0.025 1.00 0.00 C ATOM 513 CG PRO A 36 -13.143 -5.243 -1.344 1.00 0.00 C ATOM 514 CD PRO A 36 -11.673 -5.150 -1.669 1.00 0.00 C ATOM 0 HA PRO A 36 -11.798 -4.043 1.449 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -14.141 -5.188 0.557 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -13.629 -3.617 -0.028 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -13.477 -6.280 -1.376 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -13.733 -4.695 -2.079 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -11.307 -6.073 -2.119 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -11.473 -4.348 -2.379 1.00 0.00 H new ATOM 553 N CYS A 40 -4.454 -11.632 0.281 1.00 0.00 N ATOM 554 CA CYS A 40 -3.772 -11.135 -0.949 1.00 0.00 C ATOM 555 C CYS A 40 -3.431 -12.306 -1.874 1.00 0.00 C ATOM 556 O CYS A 40 -3.485 -13.451 -1.471 1.00 0.00 O ATOM 557 CB CYS A 40 -2.494 -10.462 -0.449 1.00 0.00 C ATOM 558 SG CYS A 40 -2.810 -8.706 -0.155 1.00 0.00 S ATOM 0 HA CYS A 40 -4.399 -10.450 -1.519 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -2.155 -10.940 0.470 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.697 -10.581 -1.183 1.00 0.00 H new ATOM 563 N PRO A 41 -3.083 -11.976 -3.090 1.00 0.00 N ATOM 564 CA PRO A 41 -2.721 -13.011 -4.087 1.00 0.00 C ATOM 565 C PRO A 41 -1.287 -13.509 -3.873 1.00 0.00 C ATOM 566 O PRO A 41 -0.707 -14.149 -4.727 1.00 0.00 O ATOM 567 CB PRO A 41 -2.844 -12.281 -5.419 1.00 0.00 C ATOM 568 CG PRO A 41 -2.644 -10.829 -5.097 1.00 0.00 C ATOM 569 CD PRO A 41 -3.005 -10.622 -3.646 1.00 0.00 C ATOM 0 HA PRO A 41 -3.354 -13.896 -4.023 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -2.096 -12.632 -6.130 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -3.820 -12.452 -5.872 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -1.610 -10.537 -5.278 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -3.268 -10.206 -5.738 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -2.253 -10.024 -3.131 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -3.954 -10.096 -3.544 1.00 0.00 H new ATOM 577 N GLY A 42 -0.719 -13.230 -2.736 1.00 0.00 N ATOM 578 CA GLY A 42 0.670 -13.692 -2.458 1.00 0.00 C ATOM 579 C GLY A 42 1.678 -12.785 -3.169 1.00 0.00 C ATOM 580 O GLY A 42 2.473 -12.113 -2.542 1.00 0.00 O ATOM 0 H GLY A 42 -1.157 -12.700 -1.983 1.00 0.00 H new ATOM 0 HA2 GLY A 42 0.856 -13.684 -1.384 1.00 0.00 H new ATOM 0 HA3 GLY A 42 0.794 -14.721 -2.795 1.00 0.00 H new ATOM 584 N ASP A 43 1.658 -12.769 -4.474 1.00 0.00 N ATOM 585 CA ASP A 43 2.621 -11.915 -5.228 1.00 0.00 C ATOM 586 C ASP A 43 2.569 -10.463 -4.736 1.00 0.00 C ATOM 587 O ASP A 43 3.588 -9.826 -4.550 1.00 0.00 O ATOM 588 CB ASP A 43 2.168 -12.004 -6.686 1.00 0.00 C ATOM 589 CG ASP A 43 0.904 -11.166 -6.885 1.00 0.00 C ATOM 590 OD1 ASP A 43 -0.138 -11.576 -6.402 1.00 0.00 O ATOM 591 OD2 ASP A 43 1.000 -10.127 -7.516 1.00 0.00 O ATOM 0 H ASP A 43 1.016 -13.311 -5.052 1.00 0.00 H new ATOM 0 HA ASP A 43 3.650 -12.248 -5.094 1.00 0.00 H new ATOM 0 HB2 ASP A 43 2.960 -11.648 -7.345 1.00 0.00 H new ATOM 0 HB3 ASP A 43 1.973 -13.043 -6.954 1.00 0.00 H new ATOM 596 N TYR A 44 1.395 -9.930 -4.533 1.00 0.00 N ATOM 597 CA TYR A 44 1.290 -8.518 -4.065 1.00 0.00 C ATOM 598 C TYR A 44 1.287 -8.459 -2.534 1.00 0.00 C ATOM 599 O TYR A 44 1.247 -7.397 -1.946 1.00 0.00 O ATOM 600 CB TYR A 44 -0.046 -8.018 -4.620 1.00 0.00 C ATOM 601 CG TYR A 44 0.196 -7.183 -5.855 1.00 0.00 C ATOM 602 CD1 TYR A 44 -0.200 -7.659 -7.110 1.00 0.00 C ATOM 603 CD2 TYR A 44 0.812 -5.929 -5.745 1.00 0.00 C ATOM 604 CE1 TYR A 44 0.022 -6.885 -8.256 1.00 0.00 C ATOM 605 CE2 TYR A 44 1.033 -5.156 -6.890 1.00 0.00 C ATOM 606 CZ TYR A 44 0.638 -5.633 -8.145 1.00 0.00 C ATOM 607 OH TYR A 44 0.857 -4.869 -9.274 1.00 0.00 O ATOM 0 H TYR A 44 0.505 -10.410 -4.671 1.00 0.00 H new ATOM 0 HA TYR A 44 2.130 -7.911 -4.402 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -0.690 -8.864 -4.862 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -0.566 -7.427 -3.866 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -0.677 -8.624 -7.195 1.00 0.00 H new ATOM 0 HD2 TYR A 44 1.116 -5.560 -4.777 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -0.282 -7.254 -9.225 1.00 0.00 H new ATOM 0 HE2 TYR A 44 1.509 -4.190 -6.805 1.00 0.00 H new ATOM 0 HH TYR A 44 1.293 -4.029 -9.021 1.00 0.00 H new ATOM 617 N ALA A 45 1.329 -9.590 -1.885 1.00 0.00 N ATOM 618 CA ALA A 45 1.324 -9.592 -0.393 1.00 0.00 C ATOM 619 C ALA A 45 2.695 -9.175 0.146 1.00 0.00 C ATOM 620 O ALA A 45 3.546 -10.000 0.410 1.00 0.00 O ATOM 621 CB ALA A 45 1.012 -11.036 -0.001 1.00 0.00 C ATOM 0 H ALA A 45 1.366 -10.511 -2.321 1.00 0.00 H new ATOM 0 HA ALA A 45 0.597 -8.890 0.016 1.00 0.00 H new ATOM 0 HB1 ALA A 45 0.990 -11.122 1.085 1.00 0.00 H new ATOM 0 HB2 ALA A 45 0.042 -11.322 -0.407 1.00 0.00 H new ATOM 0 HB3 ALA A 45 1.781 -11.696 -0.402 1.00 0.00 H new ATOM 627 N ASN A 46 2.911 -7.899 0.319 1.00 0.00 N ATOM 628 CA ASN A 46 4.225 -7.431 0.848 1.00 0.00 C ATOM 629 C ASN A 46 4.276 -5.900 0.854 1.00 0.00 C ATOM 630 O ASN A 46 5.212 -5.360 1.419 1.00 0.00 O ATOM 631 CB ASN A 46 5.270 -7.996 -0.113 1.00 0.00 C ATOM 632 CG ASN A 46 6.217 -8.925 0.649 1.00 0.00 C ATOM 633 OD1 ASN A 46 7.419 -8.848 0.489 1.00 0.00 O ATOM 634 ND2 ASN A 46 5.726 -9.803 1.479 1.00 0.00 N ATOM 635 OXT ASN A 46 3.376 -5.295 0.296 1.00 0.00 O ATOM 0 H ASN A 46 2.236 -7.161 0.117 1.00 0.00 H new ATOM 0 HA ASN A 46 4.396 -7.761 1.873 1.00 0.00 H new ATOM 0 HB2 ASN A 46 4.780 -8.541 -0.920 1.00 0.00 H new ATOM 0 HB3 ASN A 46 5.833 -7.184 -0.573 1.00 0.00 H new ATOM 0 HD21 ASN A 46 6.351 -10.424 1.993 1.00 0.00 H new ATOM 0 HD22 ASN A 46 4.717 -9.869 1.614 1.00 0.00 H new