USER MOD reduce.3.24.130724 H: found=0, std=0, add=282, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 280 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 1 GLY N :NH3+ -116:sc= 0.0617 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= -0.037 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -0.178 X(o=-0.18,f=-0.16) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot -132:sc= 1.32 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 46:sc= 0.121 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot -80:sc= -0.0696 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot -120:sc= -0.0581 USER MOD Single : A 39 THR OG1 : rot 36:sc= 1.17 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.817 0.301 0.015 1.00 30.43 N ATOM 2 CA GLY A 1 2.144 0.115 -1.386 1.00 13.31 C ATOM 3 C GLY A 1 1.900 1.365 -2.208 1.00 64.11 C ATOM 4 O GLY A 1 1.183 2.271 -1.780 1.00 25.23 O ATOM 0 H1 GLY A 1 2.679 0.204 0.589 1.00 30.43 H new ATOM 0 H2 GLY A 1 1.413 1.249 0.154 1.00 30.43 H new ATOM 0 H3 GLY A 1 1.124 -0.417 0.308 1.00 30.43 H new ATOM 0 HA2 GLY A 1 3.190 -0.177 -1.476 1.00 13.31 H new ATOM 0 HA3 GLY A 1 1.548 -0.704 -1.790 1.00 13.31 H new ATOM 8 N THR A 2 2.500 1.418 -3.394 1.00 22.23 N ATOM 9 CA THR A 2 2.348 2.567 -4.277 1.00 10.41 C ATOM 10 C THR A 2 1.482 2.224 -5.483 1.00 31.31 C ATOM 11 O THR A 2 1.223 1.053 -5.759 1.00 61.43 O ATOM 12 CB THR A 2 3.713 3.083 -4.769 1.00 63.24 C ATOM 13 OG1 THR A 2 4.715 2.842 -3.775 1.00 43.53 O ATOM 14 CG2 THR A 2 3.649 4.570 -5.084 1.00 24.32 C ATOM 0 H THR A 2 3.096 0.678 -3.764 1.00 22.23 H new ATOM 0 HA THR A 2 1.861 3.349 -3.695 1.00 10.41 H new ATOM 0 HB THR A 2 3.972 2.547 -5.682 1.00 63.24 H new ATOM 0 HG1 THR A 2 5.580 3.171 -4.096 1.00 43.53 H new ATOM 0 HG21 THR A 2 4.625 4.911 -5.429 1.00 24.32 H new ATOM 0 HG22 THR A 2 2.907 4.745 -5.863 1.00 24.32 H new ATOM 0 HG23 THR A 2 3.369 5.120 -4.186 1.00 24.32 H new ATOM 22 N ALA A 3 1.038 3.251 -6.199 1.00 12.42 N ATOM 23 CA ALA A 3 0.203 3.057 -7.378 1.00 32.30 C ATOM 24 C ALA A 3 1.053 2.920 -8.636 1.00 34.43 C ATOM 25 O ALA A 3 1.879 3.782 -8.937 1.00 30.22 O ATOM 26 CB ALA A 3 -0.780 4.208 -7.525 1.00 42.34 C ATOM 0 H ALA A 3 1.243 4.227 -5.983 1.00 12.42 H new ATOM 0 HA ALA A 3 -0.357 2.131 -7.247 1.00 32.30 H new ATOM 0 HB1 ALA A 3 -1.397 4.049 -8.410 1.00 42.34 H new ATOM 0 HB2 ALA A 3 -1.418 4.257 -6.642 1.00 42.34 H new ATOM 0 HB3 ALA A 3 -0.231 5.144 -7.629 1.00 42.34 H new ATOM 32 N CYS A 4 0.846 1.830 -9.368 1.00 43.32 N ATOM 33 CA CYS A 4 1.595 1.579 -10.594 1.00 2.22 C ATOM 34 C CYS A 4 0.652 1.418 -11.784 1.00 1.51 C ATOM 35 O CYS A 4 -0.564 1.329 -11.618 1.00 3.13 O ATOM 36 CB CYS A 4 2.459 0.326 -10.441 1.00 72.43 C ATOM 37 SG CYS A 4 1.576 -1.106 -9.740 1.00 1.50 S ATOM 0 H CYS A 4 0.166 1.107 -9.134 1.00 43.32 H new ATOM 0 HA CYS A 4 2.241 2.437 -10.778 1.00 2.22 H new ATOM 0 HB2 CYS A 4 2.857 0.051 -11.418 1.00 72.43 H new ATOM 0 HB3 CYS A 4 3.311 0.561 -9.804 1.00 72.43 H new ATOM 42 N SER A 5 1.224 1.382 -12.983 1.00 50.34 N ATOM 43 CA SER A 5 0.435 1.236 -14.201 1.00 31.44 C ATOM 44 C SER A 5 1.060 0.202 -15.132 1.00 23.41 C ATOM 45 O SER A 5 2.283 0.112 -15.248 1.00 43.01 O ATOM 46 CB SER A 5 0.316 2.580 -14.921 1.00 13.41 C ATOM 47 OG SER A 5 0.816 3.636 -14.118 1.00 20.23 O ATOM 0 H SER A 5 2.230 1.452 -13.137 1.00 50.34 H new ATOM 0 HA SER A 5 -0.561 0.893 -13.920 1.00 31.44 H new ATOM 0 HB2 SER A 5 0.866 2.542 -15.861 1.00 13.41 H new ATOM 0 HB3 SER A 5 -0.728 2.771 -15.170 1.00 13.41 H new ATOM 0 HG SER A 5 0.730 4.484 -14.602 1.00 20.23 H new ATOM 53 N CYS A 6 0.213 -0.578 -15.795 1.00 0.12 N ATOM 54 CA CYS A 6 0.680 -1.607 -16.716 1.00 35.00 C ATOM 55 C CYS A 6 0.369 -1.225 -18.161 1.00 10.42 C ATOM 56 O CYS A 6 0.240 -2.088 -19.028 1.00 44.14 O ATOM 57 CB CYS A 6 0.031 -2.952 -16.382 1.00 23.21 C ATOM 58 SG CYS A 6 0.897 -3.892 -15.084 1.00 71.45 S ATOM 0 H CYS A 6 -0.802 -0.517 -15.711 1.00 0.12 H new ATOM 0 HA CYS A 6 1.761 -1.695 -16.606 1.00 35.00 H new ATOM 0 HB2 CYS A 6 -0.998 -2.779 -16.065 1.00 23.21 H new ATOM 0 HB3 CYS A 6 -0.012 -3.558 -17.287 1.00 23.21 H new ATOM 63 N GLY A 7 0.250 0.075 -18.411 1.00 42.31 N ATOM 64 CA GLY A 7 -0.043 0.550 -19.751 1.00 33.20 C ATOM 65 C GLY A 7 -1.283 1.421 -19.798 1.00 44.30 C ATOM 66 O GLY A 7 -1.192 2.627 -20.024 1.00 53.25 O ATOM 0 H GLY A 7 0.351 0.808 -17.709 1.00 42.31 H new ATOM 0 HA2 GLY A 7 0.809 1.116 -20.127 1.00 33.20 H new ATOM 0 HA3 GLY A 7 -0.177 -0.304 -20.415 1.00 33.20 H new ATOM 70 N ASN A 8 -2.443 0.810 -19.587 1.00 32.13 N ATOM 71 CA ASN A 8 -3.706 1.538 -19.609 1.00 15.43 C ATOM 72 C ASN A 8 -4.575 1.158 -18.414 1.00 12.42 C ATOM 73 O ASN A 8 -5.799 1.277 -18.461 1.00 33.04 O ATOM 74 CB ASN A 8 -4.459 1.257 -20.911 1.00 24.31 C ATOM 75 CG ASN A 8 -5.182 -0.076 -20.884 1.00 11.52 C ATOM 76 OD1 ASN A 8 -4.555 -1.133 -20.824 1.00 63.31 O ATOM 77 ND2 ASN A 8 -6.508 -0.030 -20.928 1.00 32.15 N ATOM 0 H ASN A 8 -2.535 -0.188 -19.399 1.00 32.13 H new ATOM 0 HA ASN A 8 -3.483 2.603 -19.549 1.00 15.43 H new ATOM 0 HB2 ASN A 8 -5.180 2.055 -21.090 1.00 24.31 H new ATOM 0 HB3 ASN A 8 -3.756 1.269 -21.744 1.00 24.31 H new ATOM 0 HD21 ASN A 8 -7.049 -0.895 -20.912 1.00 32.15 H new ATOM 0 HD22 ASN A 8 -6.986 0.870 -20.977 1.00 32.15 H new ATOM 84 N SER A 9 -3.933 0.702 -17.343 1.00 40.02 N ATOM 85 CA SER A 9 -4.647 0.301 -16.136 1.00 43.14 C ATOM 86 C SER A 9 -3.789 0.533 -14.896 1.00 64.23 C ATOM 87 O SER A 9 -2.561 0.575 -14.975 1.00 4.35 O ATOM 88 CB SER A 9 -5.050 -1.172 -16.224 1.00 32.14 C ATOM 89 OG SER A 9 -5.931 -1.522 -15.170 1.00 30.14 O ATOM 0 H SER A 9 -2.920 0.601 -17.286 1.00 40.02 H new ATOM 0 HA SER A 9 -5.546 0.912 -16.054 1.00 43.14 H new ATOM 0 HB2 SER A 9 -5.530 -1.364 -17.183 1.00 32.14 H new ATOM 0 HB3 SER A 9 -4.160 -1.799 -16.182 1.00 32.14 H new ATOM 0 HG SER A 9 -6.176 -2.468 -15.249 1.00 30.14 H new ATOM 95 N LYS A 10 -4.445 0.682 -13.751 1.00 35.13 N ATOM 96 CA LYS A 10 -3.745 0.909 -12.491 1.00 74.45 C ATOM 97 C LYS A 10 -3.589 -0.394 -11.714 1.00 71.12 C ATOM 98 O LYS A 10 -4.418 -1.297 -11.824 1.00 61.51 O ATOM 99 CB LYS A 10 -4.501 1.934 -11.642 1.00 61.41 C ATOM 100 CG LYS A 10 -4.713 3.265 -12.342 1.00 51.33 C ATOM 101 CD LYS A 10 -5.994 3.940 -11.880 1.00 61.12 C ATOM 102 CE LYS A 10 -7.182 3.525 -12.736 1.00 4.20 C ATOM 103 NZ LYS A 10 -8.427 4.235 -12.335 1.00 35.10 N ATOM 0 H LYS A 10 -5.461 0.650 -13.669 1.00 35.13 H new ATOM 0 HA LYS A 10 -2.752 1.297 -12.720 1.00 74.45 H new ATOM 0 HB2 LYS A 10 -5.471 1.520 -11.365 1.00 61.41 H new ATOM 0 HB3 LYS A 10 -3.951 2.103 -10.716 1.00 61.41 H new ATOM 0 HG2 LYS A 10 -3.864 3.920 -12.145 1.00 51.33 H new ATOM 0 HG3 LYS A 10 -4.752 3.108 -13.420 1.00 51.33 H new ATOM 0 HD2 LYS A 10 -6.187 3.683 -10.838 1.00 61.12 H new ATOM 0 HD3 LYS A 10 -5.873 5.022 -11.924 1.00 61.12 H new ATOM 0 HE2 LYS A 10 -6.966 3.734 -13.784 1.00 4.20 H new ATOM 0 HE3 LYS A 10 -7.334 2.449 -12.650 1.00 4.20 H new ATOM 0 HZ1 LYS A 10 -9.214 3.926 -12.941 1.00 35.10 H new ATOM 0 HZ2 LYS A 10 -8.647 4.016 -11.343 1.00 35.10 H new ATOM 0 HZ3 LYS A 10 -8.291 5.261 -12.441 1.00 35.10 H new ATOM 117 N GLY A 11 -2.521 -0.484 -10.927 1.00 73.52 N ATOM 118 CA GLY A 11 -2.277 -1.680 -10.142 1.00 71.11 C ATOM 119 C GLY A 11 -1.609 -1.376 -8.816 1.00 21.52 C ATOM 120 O GLY A 11 -1.433 -0.213 -8.453 1.00 70.34 O ATOM 0 H GLY A 11 -1.821 0.250 -10.819 1.00 73.52 H new ATOM 0 HA2 GLY A 11 -3.223 -2.191 -9.960 1.00 71.11 H new ATOM 0 HA3 GLY A 11 -1.649 -2.364 -10.713 1.00 71.11 H new ATOM 124 N ILE A 12 -1.236 -2.425 -8.090 1.00 22.11 N ATOM 125 CA ILE A 12 -0.584 -2.264 -6.796 1.00 23.45 C ATOM 126 C ILE A 12 0.900 -2.604 -6.882 1.00 4.11 C ATOM 127 O ILE A 12 1.274 -3.687 -7.332 1.00 4.11 O ATOM 128 CB ILE A 12 -1.239 -3.150 -5.721 1.00 33.44 C ATOM 129 CG1 ILE A 12 -2.721 -2.797 -5.571 1.00 53.13 C ATOM 130 CG2 ILE A 12 -0.516 -2.994 -4.391 1.00 51.34 C ATOM 131 CD1 ILE A 12 -2.962 -1.348 -5.212 1.00 15.15 C ATOM 0 H ILE A 12 -1.374 -3.394 -8.376 1.00 22.11 H new ATOM 0 HA ILE A 12 -0.700 -1.218 -6.513 1.00 23.45 H new ATOM 0 HB ILE A 12 -1.162 -4.191 -6.034 1.00 33.44 H new ATOM 0 HG12 ILE A 12 -3.236 -3.022 -6.505 1.00 53.13 H new ATOM 0 HG13 ILE A 12 -3.162 -3.432 -4.802 1.00 53.13 H new ATOM 0 HG21 ILE A 12 -0.992 -3.627 -3.642 1.00 51.34 H new ATOM 0 HG22 ILE A 12 0.527 -3.290 -4.507 1.00 51.34 H new ATOM 0 HG23 ILE A 12 -0.565 -1.953 -4.070 1.00 51.34 H new ATOM 0 HD11 ILE A 12 -4.033 -1.169 -5.122 1.00 15.15 H new ATOM 0 HD12 ILE A 12 -2.475 -1.122 -4.263 1.00 15.15 H new ATOM 0 HD13 ILE A 12 -2.551 -0.707 -5.992 1.00 15.15 H new ATOM 143 N TYR A 13 1.741 -1.671 -6.448 1.00 25.50 N ATOM 144 CA TYR A 13 3.186 -1.872 -6.476 1.00 55.13 C ATOM 145 C TYR A 13 3.663 -2.577 -5.212 1.00 30.34 C ATOM 146 O TYR A 13 3.574 -2.031 -4.112 1.00 31.04 O ATOM 147 CB TYR A 13 3.904 -0.530 -6.627 1.00 51.34 C ATOM 148 CG TYR A 13 5.390 -0.606 -6.360 1.00 21.02 C ATOM 149 CD1 TYR A 13 6.144 -1.680 -6.817 1.00 41.12 C ATOM 150 CD2 TYR A 13 6.040 0.395 -5.650 1.00 5.42 C ATOM 151 CE1 TYR A 13 7.502 -1.754 -6.575 1.00 24.35 C ATOM 152 CE2 TYR A 13 7.398 0.331 -5.404 1.00 53.01 C ATOM 153 CZ TYR A 13 8.125 -0.746 -5.867 1.00 53.14 C ATOM 154 OH TYR A 13 9.477 -0.815 -5.624 1.00 31.33 O ATOM 0 H TYR A 13 1.448 -0.769 -6.073 1.00 25.50 H new ATOM 0 HA TYR A 13 3.423 -2.503 -7.332 1.00 55.13 H new ATOM 0 HB2 TYR A 13 3.744 -0.153 -7.637 1.00 51.34 H new ATOM 0 HB3 TYR A 13 3.457 0.191 -5.943 1.00 51.34 H new ATOM 0 HD1 TYR A 13 5.660 -2.471 -7.371 1.00 41.12 H new ATOM 0 HD2 TYR A 13 5.474 1.239 -5.284 1.00 5.42 H new ATOM 0 HE1 TYR A 13 8.073 -2.596 -6.938 1.00 24.35 H new ATOM 0 HE2 TYR A 13 7.888 1.120 -4.852 1.00 53.01 H new ATOM 0 HH TYR A 13 9.650 -0.624 -4.678 1.00 31.33 H new ATOM 164 N TRP A 14 4.169 -3.794 -5.376 1.00 23.23 N ATOM 165 CA TRP A 14 4.662 -4.577 -4.248 1.00 13.31 C ATOM 166 C TRP A 14 6.186 -4.568 -4.204 1.00 73.14 C ATOM 167 O TRP A 14 6.846 -4.972 -5.162 1.00 30.11 O ATOM 168 CB TRP A 14 4.149 -6.015 -4.335 1.00 1.10 C ATOM 169 CG TRP A 14 2.653 -6.111 -4.362 1.00 62.55 C ATOM 170 CD1 TRP A 14 1.844 -5.977 -5.455 1.00 21.13 C ATOM 171 CD2 TRP A 14 1.790 -6.361 -3.249 1.00 23.54 C ATOM 172 NE1 TRP A 14 0.528 -6.128 -5.085 1.00 65.54 N ATOM 173 CE2 TRP A 14 0.469 -6.366 -3.737 1.00 71.13 C ATOM 174 CE3 TRP A 14 2.004 -6.584 -1.886 1.00 13.13 C ATOM 175 CZ2 TRP A 14 -0.630 -6.583 -2.911 1.00 73.32 C ATOM 176 CZ3 TRP A 14 0.913 -6.798 -1.067 1.00 34.14 C ATOM 177 CH2 TRP A 14 -0.391 -6.798 -1.580 1.00 41.23 C ATOM 0 H TRP A 14 4.249 -4.260 -6.280 1.00 23.23 H new ATOM 0 HA TRP A 14 4.289 -4.122 -3.331 1.00 13.31 H new ATOM 0 HB2 TRP A 14 4.552 -6.483 -5.233 1.00 1.10 H new ATOM 0 HB3 TRP A 14 4.527 -6.580 -3.483 1.00 1.10 H new ATOM 0 HD1 TRP A 14 2.187 -5.782 -6.460 1.00 21.13 H new ATOM 0 HE1 TRP A 14 -0.274 -6.072 -5.713 1.00 65.54 H new ATOM 0 HE3 TRP A 14 3.005 -6.589 -1.480 1.00 13.13 H new ATOM 0 HZ2 TRP A 14 -1.635 -6.582 -3.306 1.00 73.32 H new ATOM 0 HZ3 TRP A 14 1.068 -6.968 -0.012 1.00 34.14 H new ATOM 0 HH2 TRP A 14 -1.223 -6.971 -0.913 1.00 41.23 H new ATOM 188 N PHE A 15 6.739 -4.107 -3.088 1.00 54.51 N ATOM 189 CA PHE A 15 8.187 -4.046 -2.920 1.00 52.15 C ATOM 190 C PHE A 15 8.780 -5.447 -2.810 1.00 4.34 C ATOM 191 O PHE A 15 8.527 -6.165 -1.842 1.00 74.51 O ATOM 192 CB PHE A 15 8.544 -3.228 -1.677 1.00 73.41 C ATOM 193 CG PHE A 15 8.457 -1.745 -1.890 1.00 51.55 C ATOM 194 CD1 PHE A 15 9.426 -1.078 -2.624 1.00 31.44 C ATOM 195 CD2 PHE A 15 7.406 -1.015 -1.359 1.00 1.33 C ATOM 196 CE1 PHE A 15 9.348 0.288 -2.821 1.00 22.51 C ATOM 197 CE2 PHE A 15 7.322 0.351 -1.553 1.00 44.20 C ATOM 198 CZ PHE A 15 8.295 1.003 -2.286 1.00 45.31 C ATOM 0 H PHE A 15 6.207 -3.770 -2.286 1.00 54.51 H new ATOM 0 HA PHE A 15 8.610 -3.560 -3.799 1.00 52.15 H new ATOM 0 HB2 PHE A 15 7.877 -3.510 -0.863 1.00 73.41 H new ATOM 0 HB3 PHE A 15 9.556 -3.483 -1.362 1.00 73.41 H new ATOM 0 HD1 PHE A 15 10.251 -1.632 -3.047 1.00 31.44 H new ATOM 0 HD2 PHE A 15 6.642 -1.520 -0.786 1.00 1.33 H new ATOM 0 HE1 PHE A 15 10.110 0.796 -3.393 1.00 22.51 H new ATOM 0 HE2 PHE A 15 6.497 0.908 -1.132 1.00 44.20 H new ATOM 0 HZ PHE A 15 8.232 2.070 -2.440 1.00 45.31 H new ATOM 208 N TYR A 16 9.572 -5.829 -3.806 1.00 54.33 N ATOM 209 CA TYR A 16 10.199 -7.144 -3.822 1.00 61.45 C ATOM 210 C TYR A 16 9.157 -8.248 -3.668 1.00 54.21 C ATOM 211 O TYR A 16 9.138 -8.962 -2.666 1.00 31.51 O ATOM 212 CB TYR A 16 11.240 -7.250 -2.706 1.00 42.34 C ATOM 213 CG TYR A 16 12.434 -6.343 -2.904 1.00 33.31 C ATOM 214 CD1 TYR A 16 12.339 -4.977 -2.672 1.00 64.32 C ATOM 215 CD2 TYR A 16 13.656 -6.854 -3.322 1.00 5.01 C ATOM 216 CE1 TYR A 16 13.428 -4.145 -2.853 1.00 11.15 C ATOM 217 CE2 TYR A 16 14.751 -6.030 -3.503 1.00 50.42 C ATOM 218 CZ TYR A 16 14.631 -4.677 -3.268 1.00 13.45 C ATOM 219 OH TYR A 16 15.717 -3.851 -3.446 1.00 22.22 O ATOM 0 H TYR A 16 9.795 -5.246 -4.613 1.00 54.33 H new ATOM 0 HA TYR A 16 10.694 -7.270 -4.785 1.00 61.45 H new ATOM 0 HB2 TYR A 16 10.766 -7.010 -1.754 1.00 42.34 H new ATOM 0 HB3 TYR A 16 11.585 -8.282 -2.639 1.00 42.34 H new ATOM 0 HD1 TYR A 16 11.399 -4.558 -2.345 1.00 64.32 H new ATOM 0 HD2 TYR A 16 13.752 -7.913 -3.509 1.00 5.01 H new ATOM 0 HE1 TYR A 16 13.337 -3.084 -2.670 1.00 11.15 H new ATOM 0 HE2 TYR A 16 15.695 -6.444 -3.827 1.00 50.42 H new ATOM 0 HH TYR A 16 16.487 -4.382 -3.739 1.00 22.22 H new ATOM 229 N ARG A 17 8.291 -8.379 -4.667 1.00 73.42 N ATOM 230 CA ARG A 17 7.245 -9.394 -4.643 1.00 1.21 C ATOM 231 C ARG A 17 6.899 -9.851 -6.057 1.00 71.44 C ATOM 232 O ARG A 17 5.882 -9.459 -6.632 1.00 2.14 O ATOM 233 CB ARG A 17 5.994 -8.851 -3.951 1.00 34.11 C ATOM 234 CG ARG A 17 5.867 -9.280 -2.498 1.00 2.34 C ATOM 235 CD ARG A 17 4.456 -9.065 -1.974 1.00 74.03 C ATOM 236 NE ARG A 17 4.145 -9.953 -0.858 1.00 0.23 N ATOM 237 CZ ARG A 17 2.907 -10.258 -0.482 1.00 65.24 C ATOM 238 NH1 ARG A 17 1.871 -9.749 -1.133 1.00 13.24 N ATOM 239 NH2 ARG A 17 2.706 -11.074 0.544 1.00 12.10 N ATOM 0 H ARG A 17 8.293 -7.795 -5.503 1.00 73.42 H new ATOM 0 HA ARG A 17 7.618 -10.252 -4.083 1.00 1.21 H new ATOM 0 HB2 ARG A 17 6.006 -7.762 -4.000 1.00 34.11 H new ATOM 0 HB3 ARG A 17 5.112 -9.185 -4.498 1.00 34.11 H new ATOM 0 HG2 ARG A 17 6.135 -10.332 -2.404 1.00 2.34 H new ATOM 0 HG3 ARG A 17 6.573 -8.716 -1.888 1.00 2.34 H new ATOM 0 HD2 ARG A 17 4.342 -8.029 -1.655 1.00 74.03 H new ATOM 0 HD3 ARG A 17 3.741 -9.231 -2.780 1.00 74.03 H new ATOM 0 HE ARG A 17 4.921 -10.362 -0.338 1.00 0.23 H new ATOM 0 HH11 ARG A 17 2.023 -9.123 -1.923 1.00 13.24 H new ATOM 0 HH12 ARG A 17 0.921 -9.984 -0.844 1.00 13.24 H new ATOM 0 HH21 ARG A 17 3.502 -11.468 1.046 1.00 12.10 H new ATOM 0 HH22 ARG A 17 1.756 -11.307 0.832 1.00 12.10 H new ATOM 253 N PRO A 18 7.763 -10.700 -6.633 1.00 73.20 N ATOM 254 CA PRO A 18 7.570 -11.230 -7.987 1.00 14.33 C ATOM 255 C PRO A 18 6.403 -12.209 -8.065 1.00 71.22 C ATOM 256 O PRO A 18 5.986 -12.606 -9.153 1.00 10.33 O ATOM 257 CB PRO A 18 8.890 -11.946 -8.279 1.00 34.33 C ATOM 258 CG PRO A 18 9.430 -12.308 -6.938 1.00 40.31 C ATOM 259 CD PRO A 18 8.995 -11.211 -6.007 1.00 55.40 C ATOM 0 HA PRO A 18 7.329 -10.444 -8.702 1.00 14.33 H new ATOM 0 HB2 PRO A 18 8.732 -12.832 -8.894 1.00 34.33 H new ATOM 0 HB3 PRO A 18 9.579 -11.299 -8.822 1.00 34.33 H new ATOM 0 HG2 PRO A 18 9.045 -13.274 -6.610 1.00 40.31 H new ATOM 0 HG3 PRO A 18 10.517 -12.390 -6.964 1.00 40.31 H new ATOM 0 HD2 PRO A 18 8.808 -11.588 -5.001 1.00 55.40 H new ATOM 0 HD3 PRO A 18 9.754 -10.433 -5.920 1.00 55.40 H new ATOM 267 N SER A 19 5.880 -12.594 -6.906 1.00 22.04 N ATOM 268 CA SER A 19 4.764 -13.529 -6.843 1.00 74.42 C ATOM 269 C SER A 19 3.574 -12.909 -6.116 1.00 40.33 C ATOM 270 O SER A 19 3.559 -12.821 -4.888 1.00 62.33 O ATOM 271 CB SER A 19 5.190 -14.819 -6.139 1.00 73.12 C ATOM 272 OG SER A 19 5.929 -14.537 -4.964 1.00 72.40 O ATOM 0 H SER A 19 6.212 -12.272 -5.997 1.00 22.04 H new ATOM 0 HA SER A 19 4.462 -13.763 -7.864 1.00 74.42 H new ATOM 0 HB2 SER A 19 4.308 -15.407 -5.886 1.00 73.12 H new ATOM 0 HB3 SER A 19 5.793 -15.424 -6.816 1.00 73.12 H new ATOM 0 HG SER A 19 5.471 -13.840 -4.449 1.00 72.40 H new ATOM 278 N CYS A 20 2.579 -12.478 -6.883 1.00 61.34 N ATOM 279 CA CYS A 20 1.384 -11.865 -6.315 1.00 44.45 C ATOM 280 C CYS A 20 0.691 -12.819 -5.348 1.00 13.55 C ATOM 281 O CYS A 20 0.807 -14.040 -5.450 1.00 41.52 O ATOM 282 CB CYS A 20 0.417 -11.456 -7.428 1.00 22.33 C ATOM 283 SG CYS A 20 1.136 -10.323 -8.660 1.00 34.43 S ATOM 0 H CYS A 20 2.576 -12.542 -7.901 1.00 61.34 H new ATOM 0 HA CYS A 20 1.689 -10.976 -5.764 1.00 44.45 H new ATOM 0 HB2 CYS A 20 0.066 -12.353 -7.937 1.00 22.33 H new ATOM 0 HB3 CYS A 20 -0.456 -10.981 -6.980 1.00 22.33 H new ATOM 288 N PRO A 21 -0.049 -12.249 -4.383 1.00 25.50 N ATOM 289 CA PRO A 21 -0.776 -13.030 -3.379 1.00 73.50 C ATOM 290 C PRO A 21 -1.959 -13.785 -3.977 1.00 24.13 C ATOM 291 O PRO A 21 -2.468 -13.424 -5.038 1.00 43.43 O ATOM 292 CB PRO A 21 -1.264 -11.969 -2.389 1.00 23.31 C ATOM 293 CG PRO A 21 -1.338 -10.714 -3.187 1.00 40.42 C ATOM 294 CD PRO A 21 -0.231 -10.800 -4.200 1.00 41.52 C ATOM 0 HA PRO A 21 -0.148 -13.798 -2.927 1.00 73.50 H new ATOM 0 HB2 PRO A 21 -2.237 -12.232 -1.974 1.00 23.31 H new ATOM 0 HB3 PRO A 21 -0.577 -11.865 -1.549 1.00 23.31 H new ATOM 0 HG2 PRO A 21 -2.308 -10.619 -3.676 1.00 40.42 H new ATOM 0 HG3 PRO A 21 -1.216 -9.839 -2.549 1.00 40.42 H new ATOM 0 HD2 PRO A 21 -0.502 -10.308 -5.134 1.00 41.52 H new ATOM 0 HD3 PRO A 21 0.681 -10.323 -3.841 1.00 41.52 H new ATOM 302 N THR A 22 -2.393 -14.836 -3.288 1.00 35.11 N ATOM 303 CA THR A 22 -3.516 -15.642 -3.751 1.00 4.44 C ATOM 304 C THR A 22 -4.829 -15.150 -3.152 1.00 53.15 C ATOM 305 O THR A 22 -5.901 -15.369 -3.719 1.00 43.53 O ATOM 306 CB THR A 22 -3.327 -17.127 -3.391 1.00 63.43 C ATOM 307 OG1 THR A 22 -3.346 -17.295 -1.969 1.00 73.02 O ATOM 308 CG2 THR A 22 -2.014 -17.656 -3.951 1.00 71.14 C ATOM 0 H THR A 22 -1.984 -15.149 -2.408 1.00 35.11 H new ATOM 0 HA THR A 22 -3.553 -15.540 -4.836 1.00 4.44 H new ATOM 0 HB THR A 22 -4.148 -17.692 -3.833 1.00 63.43 H new ATOM 0 HG1 THR A 22 -3.227 -18.243 -1.750 1.00 73.02 H new ATOM 0 HG21 THR A 22 -1.902 -18.707 -3.684 1.00 71.14 H new ATOM 0 HG22 THR A 22 -2.014 -17.555 -5.036 1.00 71.14 H new ATOM 0 HG23 THR A 22 -1.184 -17.085 -3.534 1.00 71.14 H new ATOM 316 N ASP A 23 -4.739 -14.485 -2.007 1.00 14.53 N ATOM 317 CA ASP A 23 -5.922 -13.960 -1.333 1.00 1.22 C ATOM 318 C ASP A 23 -6.594 -12.881 -2.176 1.00 72.34 C ATOM 319 O ASP A 23 -7.797 -12.647 -2.058 1.00 51.34 O ATOM 320 CB ASP A 23 -5.545 -13.392 0.037 1.00 62.23 C ATOM 321 CG ASP A 23 -5.283 -14.478 1.062 1.00 54.22 C ATOM 322 OD1 ASP A 23 -5.853 -15.579 0.916 1.00 72.13 O ATOM 323 OD2 ASP A 23 -4.511 -14.226 2.010 1.00 64.20 O ATOM 0 H ASP A 23 -3.860 -14.296 -1.525 1.00 14.53 H new ATOM 0 HA ASP A 23 -6.626 -14.781 -1.197 1.00 1.22 H new ATOM 0 HB2 ASP A 23 -4.656 -12.769 -0.063 1.00 62.23 H new ATOM 0 HB3 ASP A 23 -6.348 -12.747 0.393 1.00 62.23 H new ATOM 328 N ARG A 24 -5.809 -12.227 -3.027 1.00 72.34 N ATOM 329 CA ARG A 24 -6.328 -11.172 -3.889 1.00 55.32 C ATOM 330 C ARG A 24 -6.799 -11.742 -5.224 1.00 25.34 C ATOM 331 O ARG A 24 -6.671 -12.939 -5.478 1.00 73.34 O ATOM 332 CB ARG A 24 -5.258 -10.105 -4.127 1.00 31.44 C ATOM 333 CG ARG A 24 -4.719 -9.488 -2.846 1.00 51.23 C ATOM 334 CD ARG A 24 -5.552 -8.293 -2.410 1.00 11.01 C ATOM 335 NE ARG A 24 -6.788 -8.701 -1.747 1.00 33.24 N ATOM 336 CZ ARG A 24 -6.827 -9.262 -0.543 1.00 40.13 C ATOM 337 NH1 ARG A 24 -5.703 -9.480 0.126 1.00 72.24 N ATOM 338 NH2 ARG A 24 -7.990 -9.605 -0.007 1.00 73.21 N ATOM 0 H ARG A 24 -4.812 -12.409 -3.138 1.00 72.34 H new ATOM 0 HA ARG A 24 -7.181 -10.715 -3.387 1.00 55.32 H new ATOM 0 HB2 ARG A 24 -4.432 -10.548 -4.683 1.00 31.44 H new ATOM 0 HB3 ARG A 24 -5.676 -9.316 -4.753 1.00 31.44 H new ATOM 0 HG2 ARG A 24 -4.713 -10.237 -2.054 1.00 51.23 H new ATOM 0 HG3 ARG A 24 -3.685 -9.177 -2.998 1.00 51.23 H new ATOM 0 HD2 ARG A 24 -4.966 -7.670 -1.734 1.00 11.01 H new ATOM 0 HD3 ARG A 24 -5.792 -7.681 -3.280 1.00 11.01 H new ATOM 0 HE ARG A 24 -7.670 -8.547 -2.235 1.00 33.24 H new ATOM 0 HH11 ARG A 24 -4.807 -9.217 -0.283 1.00 72.24 H new ATOM 0 HH12 ARG A 24 -5.735 -9.911 1.050 1.00 72.24 H new ATOM 0 HH21 ARG A 24 -8.856 -9.438 -0.519 1.00 73.21 H new ATOM 0 HH22 ARG A 24 -8.018 -10.036 0.917 1.00 73.21 H new ATOM 352 N GLY A 25 -7.344 -10.876 -6.073 1.00 43.23 N ATOM 353 CA GLY A 25 -7.825 -11.312 -7.371 1.00 22.43 C ATOM 354 C GLY A 25 -7.062 -10.676 -8.516 1.00 31.43 C ATOM 355 O GLY A 25 -7.638 -9.951 -9.327 1.00 52.13 O ATOM 0 H GLY A 25 -7.461 -9.880 -5.885 1.00 43.23 H new ATOM 0 HA2 GLY A 25 -7.741 -12.397 -7.441 1.00 22.43 H new ATOM 0 HA3 GLY A 25 -8.883 -11.068 -7.464 1.00 22.43 H new ATOM 359 N TYR A 26 -5.763 -10.946 -8.581 1.00 11.01 N ATOM 360 CA TYR A 26 -4.919 -10.391 -9.633 1.00 13.02 C ATOM 361 C TYR A 26 -4.829 -11.345 -10.820 1.00 31.34 C ATOM 362 O TYR A 26 -4.732 -12.561 -10.648 1.00 75.24 O ATOM 363 CB TYR A 26 -3.519 -10.099 -9.091 1.00 61.33 C ATOM 364 CG TYR A 26 -3.510 -9.148 -7.917 1.00 11.14 C ATOM 365 CD1 TYR A 26 -4.145 -7.914 -7.991 1.00 63.24 C ATOM 366 CD2 TYR A 26 -2.867 -9.482 -6.731 1.00 61.31 C ATOM 367 CE1 TYR A 26 -4.139 -7.041 -6.921 1.00 0.24 C ATOM 368 CE2 TYR A 26 -2.857 -8.617 -5.654 1.00 51.04 C ATOM 369 CZ TYR A 26 -3.494 -7.397 -5.754 1.00 63.21 C ATOM 370 OH TYR A 26 -3.486 -6.531 -4.684 1.00 40.14 O ATOM 0 H TYR A 26 -5.272 -11.545 -7.918 1.00 11.01 H new ATOM 0 HA TYR A 26 -5.371 -9.459 -9.973 1.00 13.02 H new ATOM 0 HB2 TYR A 26 -3.052 -11.037 -8.791 1.00 61.33 H new ATOM 0 HB3 TYR A 26 -2.909 -9.680 -9.891 1.00 61.33 H new ATOM 0 HD1 TYR A 26 -4.652 -7.633 -8.902 1.00 63.24 H new ATOM 0 HD2 TYR A 26 -2.366 -10.435 -6.650 1.00 61.31 H new ATOM 0 HE1 TYR A 26 -4.636 -6.085 -6.997 1.00 0.24 H new ATOM 0 HE2 TYR A 26 -2.354 -8.894 -4.739 1.00 51.04 H new ATOM 0 HH TYR A 26 -2.801 -5.844 -4.824 1.00 40.14 H new ATOM 380 N THR A 27 -4.861 -10.786 -12.025 1.00 15.32 N ATOM 381 CA THR A 27 -4.784 -11.585 -13.241 1.00 34.04 C ATOM 382 C THR A 27 -3.473 -11.340 -13.978 1.00 12.21 C ATOM 383 O THR A 27 -2.817 -12.279 -14.428 1.00 52.33 O ATOM 384 CB THR A 27 -5.958 -11.278 -14.191 1.00 14.24 C ATOM 385 OG1 THR A 27 -6.079 -9.864 -14.379 1.00 11.11 O ATOM 386 CG2 THR A 27 -7.262 -11.834 -13.637 1.00 64.11 C ATOM 0 H THR A 27 -4.940 -9.782 -12.185 1.00 15.32 H new ATOM 0 HA THR A 27 -4.837 -12.630 -12.936 1.00 34.04 H new ATOM 0 HB THR A 27 -5.755 -11.756 -15.150 1.00 14.24 H new ATOM 0 HG1 THR A 27 -6.826 -9.677 -14.985 1.00 11.11 H new ATOM 0 HG21 THR A 27 -8.076 -11.605 -14.324 1.00 64.11 H new ATOM 0 HG22 THR A 27 -7.177 -12.915 -13.522 1.00 64.11 H new ATOM 0 HG23 THR A 27 -7.468 -11.381 -12.667 1.00 64.11 H new ATOM 394 N GLY A 28 -3.094 -10.071 -14.097 1.00 2.33 N ATOM 395 CA GLY A 28 -1.861 -9.725 -14.779 1.00 65.40 C ATOM 396 C GLY A 28 -0.869 -9.030 -13.868 1.00 41.32 C ATOM 397 O GLY A 28 -1.258 -8.340 -12.926 1.00 53.40 O ATOM 0 H GLY A 28 -3.619 -9.276 -13.733 1.00 2.33 H new ATOM 0 HA2 GLY A 28 -1.407 -10.630 -15.183 1.00 65.40 H new ATOM 0 HA3 GLY A 28 -2.087 -9.077 -15.626 1.00 65.40 H new ATOM 401 N SER A 29 0.418 -9.214 -14.146 1.00 71.34 N ATOM 402 CA SER A 29 1.469 -8.604 -13.341 1.00 4.34 C ATOM 403 C SER A 29 2.603 -8.094 -14.225 1.00 4.52 C ATOM 404 O SER A 29 3.002 -8.752 -15.186 1.00 53.30 O ATOM 405 CB SER A 29 2.013 -9.611 -12.326 1.00 32.22 C ATOM 406 OG SER A 29 2.658 -10.693 -12.975 1.00 74.11 O ATOM 0 H SER A 29 0.758 -9.781 -14.923 1.00 71.34 H new ATOM 0 HA SER A 29 1.038 -7.757 -12.807 1.00 4.34 H new ATOM 0 HB2 SER A 29 2.715 -9.114 -11.657 1.00 32.22 H new ATOM 0 HB3 SER A 29 1.197 -9.987 -11.709 1.00 32.22 H new ATOM 0 HG SER A 29 2.998 -11.321 -12.304 1.00 74.11 H new ATOM 412 N CYS A 30 3.119 -6.915 -13.892 1.00 22.23 N ATOM 413 CA CYS A 30 4.207 -6.313 -14.654 1.00 23.11 C ATOM 414 C CYS A 30 5.406 -6.025 -13.755 1.00 60.32 C ATOM 415 O CYS A 30 5.289 -5.319 -12.753 1.00 73.13 O ATOM 416 CB CYS A 30 3.735 -5.021 -15.323 1.00 21.41 C ATOM 417 SG CYS A 30 2.140 -5.172 -16.191 1.00 64.33 S ATOM 0 H CYS A 30 2.801 -6.358 -13.099 1.00 22.23 H new ATOM 0 HA CYS A 30 4.514 -7.021 -15.424 1.00 23.11 H new ATOM 0 HB2 CYS A 30 3.652 -4.242 -14.565 1.00 21.41 H new ATOM 0 HB3 CYS A 30 4.494 -4.695 -16.034 1.00 21.41 H new ATOM 422 N ARG A 31 6.559 -6.576 -14.121 1.00 71.01 N ATOM 423 CA ARG A 31 7.779 -6.379 -13.348 1.00 74.34 C ATOM 424 C ARG A 31 8.049 -4.894 -13.127 1.00 62.11 C ATOM 425 O ARG A 31 7.911 -4.084 -14.044 1.00 60.52 O ATOM 426 CB ARG A 31 8.969 -7.024 -14.060 1.00 61.13 C ATOM 427 CG ARG A 31 9.315 -8.409 -13.537 1.00 42.22 C ATOM 428 CD ARG A 31 10.399 -8.347 -12.472 1.00 62.03 C ATOM 429 NE ARG A 31 10.696 -9.664 -11.916 1.00 42.22 N ATOM 430 CZ ARG A 31 11.490 -10.550 -12.508 1.00 10.43 C ATOM 431 NH1 ARG A 31 12.065 -10.260 -13.667 1.00 53.23 N ATOM 432 NH2 ARG A 31 11.712 -11.727 -11.939 1.00 30.45 N ATOM 0 H ARG A 31 6.674 -7.162 -14.948 1.00 71.01 H new ATOM 0 HA ARG A 31 7.644 -6.855 -12.377 1.00 74.34 H new ATOM 0 HB2 ARG A 31 8.751 -7.092 -15.126 1.00 61.13 H new ATOM 0 HB3 ARG A 31 9.840 -6.377 -13.953 1.00 61.13 H new ATOM 0 HG2 ARG A 31 8.422 -8.876 -13.122 1.00 42.22 H new ATOM 0 HG3 ARG A 31 9.649 -9.038 -14.362 1.00 42.22 H new ATOM 0 HD2 ARG A 31 11.306 -7.922 -12.902 1.00 62.03 H new ATOM 0 HD3 ARG A 31 10.083 -7.678 -11.671 1.00 62.03 H new ATOM 0 HE ARG A 31 10.271 -9.918 -11.024 1.00 42.22 H new ATOM 0 HH11 ARG A 31 11.898 -9.355 -14.107 1.00 53.23 H new ATOM 0 HH12 ARG A 31 12.674 -10.942 -14.119 1.00 53.23 H new ATOM 0 HH21 ARG A 31 11.273 -11.953 -11.046 1.00 30.45 H new ATOM 0 HH22 ARG A 31 12.322 -12.407 -12.394 1.00 30.45 H new ATOM 446 N TYR A 32 8.432 -4.544 -11.905 1.00 3.44 N ATOM 447 CA TYR A 32 8.719 -3.155 -11.562 1.00 61.43 C ATOM 448 C TYR A 32 10.220 -2.929 -11.417 1.00 1.22 C ATOM 449 O TYR A 32 11.006 -3.877 -11.403 1.00 75.53 O ATOM 450 CB TYR A 32 8.006 -2.771 -10.264 1.00 22.33 C ATOM 451 CG TYR A 32 7.637 -1.307 -10.187 1.00 33.42 C ATOM 452 CD1 TYR A 32 6.568 -0.801 -10.917 1.00 32.01 C ATOM 453 CD2 TYR A 32 8.356 -0.430 -9.386 1.00 2.12 C ATOM 454 CE1 TYR A 32 6.226 0.536 -10.850 1.00 64.10 C ATOM 455 CE2 TYR A 32 8.021 0.908 -9.312 1.00 13.01 C ATOM 456 CZ TYR A 32 6.956 1.386 -10.046 1.00 12.40 C ATOM 457 OH TYR A 32 6.619 2.719 -9.976 1.00 44.31 O ATOM 0 H TYR A 32 8.551 -5.202 -11.135 1.00 3.44 H new ATOM 0 HA TYR A 32 8.352 -2.524 -12.371 1.00 61.43 H new ATOM 0 HB2 TYR A 32 7.101 -3.371 -10.165 1.00 22.33 H new ATOM 0 HB3 TYR A 32 8.648 -3.020 -9.419 1.00 22.33 H new ATOM 0 HD1 TYR A 32 5.995 -1.464 -11.548 1.00 32.01 H new ATOM 0 HD2 TYR A 32 9.192 -0.800 -8.811 1.00 2.12 H new ATOM 0 HE1 TYR A 32 5.392 0.913 -11.424 1.00 64.10 H new ATOM 0 HE2 TYR A 32 8.590 1.576 -8.683 1.00 13.01 H new ATOM 0 HH TYR A 32 7.231 3.180 -9.365 1.00 44.31 H new ATOM 467 N PHE A 33 10.614 -1.664 -11.308 1.00 12.44 N ATOM 468 CA PHE A 33 12.021 -1.310 -11.164 1.00 72.00 C ATOM 469 C PHE A 33 12.643 -2.029 -9.970 1.00 62.44 C ATOM 470 O PHE A 33 13.671 -2.695 -10.100 1.00 63.12 O ATOM 471 CB PHE A 33 12.173 0.203 -10.998 1.00 4.13 C ATOM 472 CG PHE A 33 13.503 0.726 -11.462 1.00 53.51 C ATOM 473 CD1 PHE A 33 13.820 0.749 -12.810 1.00 44.24 C ATOM 474 CD2 PHE A 33 14.435 1.194 -10.550 1.00 44.11 C ATOM 475 CE1 PHE A 33 15.042 1.230 -13.242 1.00 12.53 C ATOM 476 CE2 PHE A 33 15.659 1.676 -10.975 1.00 52.45 C ATOM 477 CZ PHE A 33 15.964 1.693 -12.323 1.00 15.12 C ATOM 0 H PHE A 33 9.978 -0.867 -11.317 1.00 12.44 H new ATOM 0 HA PHE A 33 12.544 -1.624 -12.068 1.00 72.00 H new ATOM 0 HB2 PHE A 33 11.381 0.703 -11.555 1.00 4.13 H new ATOM 0 HB3 PHE A 33 12.036 0.461 -9.948 1.00 4.13 H new ATOM 0 HD1 PHE A 33 13.104 0.387 -13.533 1.00 44.24 H new ATOM 0 HD2 PHE A 33 14.203 1.182 -9.495 1.00 44.11 H new ATOM 0 HE1 PHE A 33 15.276 1.244 -14.296 1.00 12.53 H new ATOM 0 HE2 PHE A 33 16.377 2.039 -10.254 1.00 52.45 H new ATOM 0 HZ PHE A 33 16.920 2.067 -12.657 1.00 15.12 H new ATOM 487 N LEU A 34 12.013 -1.891 -8.810 1.00 23.32 N ATOM 488 CA LEU A 34 12.504 -2.527 -7.592 1.00 53.31 C ATOM 489 C LEU A 34 11.687 -3.772 -7.260 1.00 5.10 C ATOM 490 O LEU A 34 12.241 -4.823 -6.940 1.00 42.42 O ATOM 491 CB LEU A 34 12.452 -1.542 -6.422 1.00 64.44 C ATOM 492 CG LEU A 34 13.659 -0.616 -6.271 1.00 2.12 C ATOM 493 CD1 LEU A 34 13.258 0.671 -5.566 1.00 4.22 C ATOM 494 CD2 LEU A 34 14.777 -1.316 -5.513 1.00 22.23 C ATOM 0 H LEU A 34 11.161 -1.344 -8.686 1.00 23.32 H new ATOM 0 HA LEU A 34 13.538 -2.828 -7.760 1.00 53.31 H new ATOM 0 HB2 LEU A 34 11.559 -0.927 -6.530 1.00 64.44 H new ATOM 0 HB3 LEU A 34 12.338 -2.111 -5.499 1.00 64.44 H new ATOM 0 HG LEU A 34 14.026 -0.363 -7.266 1.00 2.12 H new ATOM 0 HD11 LEU A 34 14.129 1.318 -5.467 1.00 4.22 H new ATOM 0 HD12 LEU A 34 12.491 1.181 -6.149 1.00 4.22 H new ATOM 0 HD13 LEU A 34 12.866 0.437 -4.576 1.00 4.22 H new ATOM 0 HD21 LEU A 34 15.628 -0.642 -5.415 1.00 22.23 H new ATOM 0 HD22 LEU A 34 14.423 -1.599 -4.522 1.00 22.23 H new ATOM 0 HD23 LEU A 34 15.083 -2.209 -6.058 1.00 22.23 H new ATOM 506 N GLY A 35 10.366 -3.645 -7.341 1.00 23.53 N ATOM 507 CA GLY A 35 9.494 -4.768 -7.049 1.00 1.35 C ATOM 508 C GLY A 35 8.682 -5.200 -8.253 1.00 21.44 C ATOM 509 O GLY A 35 9.226 -5.400 -9.340 1.00 41.51 O ATOM 0 H GLY A 35 9.884 -2.785 -7.603 1.00 23.53 H new ATOM 0 HA2 GLY A 35 10.094 -5.608 -6.699 1.00 1.35 H new ATOM 0 HA3 GLY A 35 8.819 -4.498 -6.237 1.00 1.35 H new ATOM 513 N THR A 36 7.374 -5.349 -8.061 1.00 43.23 N ATOM 514 CA THR A 36 6.486 -5.763 -9.139 1.00 64.53 C ATOM 515 C THR A 36 5.115 -5.111 -9.003 1.00 43.02 C ATOM 516 O THR A 36 4.740 -4.648 -7.926 1.00 2.20 O ATOM 517 CB THR A 36 6.313 -7.294 -9.168 1.00 10.43 C ATOM 518 OG1 THR A 36 7.552 -7.933 -8.841 1.00 15.03 O ATOM 519 CG2 THR A 36 5.843 -7.759 -10.537 1.00 72.21 C ATOM 0 H THR A 36 6.907 -5.189 -7.168 1.00 43.23 H new ATOM 0 HA THR A 36 6.949 -5.439 -10.071 1.00 64.53 H new ATOM 0 HB THR A 36 5.558 -7.567 -8.430 1.00 10.43 H new ATOM 0 HG1 THR A 36 7.834 -8.501 -9.588 1.00 15.03 H new ATOM 0 HG21 THR A 36 5.728 -8.843 -10.533 1.00 72.21 H new ATOM 0 HG22 THR A 36 4.886 -7.293 -10.771 1.00 72.21 H new ATOM 0 HG23 THR A 36 6.578 -7.475 -11.290 1.00 72.21 H new ATOM 527 N CYS A 37 4.369 -5.078 -10.102 1.00 42.45 N ATOM 528 CA CYS A 37 3.039 -4.482 -10.107 1.00 70.14 C ATOM 529 C CYS A 37 1.972 -5.535 -10.393 1.00 41.40 C ATOM 530 O CYS A 37 1.953 -6.140 -11.466 1.00 3.12 O ATOM 531 CB CYS A 37 2.961 -3.364 -11.150 1.00 34.54 C ATOM 532 SG CYS A 37 1.366 -2.483 -11.176 1.00 62.14 S ATOM 0 H CYS A 37 4.664 -5.458 -11.002 1.00 42.45 H new ATOM 0 HA CYS A 37 2.853 -4.061 -9.119 1.00 70.14 H new ATOM 0 HB2 CYS A 37 3.758 -2.646 -10.958 1.00 34.54 H new ATOM 0 HB3 CYS A 37 3.146 -3.788 -12.137 1.00 34.54 H new ATOM 537 N CYS A 38 1.085 -5.749 -9.427 1.00 41.41 N ATOM 538 CA CYS A 38 0.015 -6.728 -9.574 1.00 24.13 C ATOM 539 C CYS A 38 -1.304 -6.045 -9.918 1.00 12.33 C ATOM 540 O CYS A 38 -1.756 -5.146 -9.208 1.00 1.45 O ATOM 541 CB CYS A 38 -0.139 -7.542 -8.287 1.00 51.33 C ATOM 542 SG CYS A 38 1.335 -8.516 -7.841 1.00 73.05 S ATOM 0 H CYS A 38 1.086 -5.257 -8.533 1.00 41.41 H new ATOM 0 HA CYS A 38 0.279 -7.399 -10.391 1.00 24.13 H new ATOM 0 HB2 CYS A 38 -0.375 -6.864 -7.467 1.00 51.33 H new ATOM 0 HB3 CYS A 38 -0.988 -8.217 -8.396 1.00 51.33 H new ATOM 547 N THR A 39 -1.920 -6.476 -11.015 1.00 31.30 N ATOM 548 CA THR A 39 -3.187 -5.907 -11.455 1.00 2.11 C ATOM 549 C THR A 39 -4.267 -6.977 -11.551 1.00 35.35 C ATOM 550 O THR A 39 -3.985 -8.170 -11.662 1.00 71.24 O ATOM 551 CB THR A 39 -3.045 -5.211 -12.822 1.00 74.23 C ATOM 552 OG1 THR A 39 -2.071 -5.893 -13.620 1.00 21.10 O ATOM 553 CG2 THR A 39 -2.639 -3.756 -12.650 1.00 62.01 C ATOM 0 H THR A 39 -1.561 -7.218 -11.615 1.00 31.30 H new ATOM 0 HA THR A 39 -3.478 -5.168 -10.708 1.00 2.11 H new ATOM 0 HB THR A 39 -4.012 -5.244 -13.323 1.00 74.23 H new ATOM 0 HG1 THR A 39 -2.124 -6.856 -13.449 1.00 21.10 H new ATOM 0 HG21 THR A 39 -2.545 -3.286 -13.629 1.00 62.01 H new ATOM 0 HG22 THR A 39 -3.398 -3.233 -12.068 1.00 62.01 H new ATOM 0 HG23 THR A 39 -1.683 -3.704 -12.130 1.00 62.01 H new ATOM 561 N PRO A 40 -5.537 -6.544 -11.508 1.00 44.24 N ATOM 562 CA PRO A 40 -5.885 -5.127 -11.376 1.00 10.15 C ATOM 563 C PRO A 40 -5.546 -4.573 -9.995 1.00 61.30 C ATOM 564 O PRO A 40 -5.122 -5.312 -9.107 1.00 43.12 O ATOM 565 CB PRO A 40 -7.398 -5.111 -11.601 1.00 52.51 C ATOM 566 CG PRO A 40 -7.853 -6.477 -11.218 1.00 53.42 C ATOM 567 CD PRO A 40 -6.728 -7.405 -11.586 1.00 73.30 C ATOM 0 HA PRO A 40 -5.329 -4.504 -12.077 1.00 10.15 H new ATOM 0 HB2 PRO A 40 -7.881 -4.348 -10.991 1.00 52.51 H new ATOM 0 HB3 PRO A 40 -7.641 -4.890 -12.640 1.00 52.51 H new ATOM 0 HG2 PRO A 40 -8.071 -6.531 -10.151 1.00 53.42 H new ATOM 0 HG3 PRO A 40 -8.769 -6.746 -11.745 1.00 53.42 H new ATOM 0 HD2 PRO A 40 -6.661 -8.248 -10.898 1.00 73.30 H new ATOM 0 HD3 PRO A 40 -6.860 -7.820 -12.585 1.00 73.30 H new ATOM 575 N ALA A 41 -5.737 -3.269 -9.822 1.00 72.33 N ATOM 576 CA ALA A 41 -5.454 -2.618 -8.550 1.00 12.23 C ATOM 577 C ALA A 41 -6.500 -2.984 -7.502 1.00 11.14 C ATOM 578 O ALA A 41 -7.643 -2.533 -7.567 1.00 33.44 O ATOM 579 CB ALA A 41 -5.393 -1.109 -8.731 1.00 40.13 C ATOM 0 H ALA A 41 -6.087 -2.643 -10.548 1.00 72.33 H new ATOM 0 HA ALA A 41 -4.484 -2.970 -8.198 1.00 12.23 H new ATOM 0 HB1 ALA A 41 -5.181 -0.636 -7.772 1.00 40.13 H new ATOM 0 HB2 ALA A 41 -4.605 -0.859 -9.441 1.00 40.13 H new ATOM 0 HB3 ALA A 41 -6.350 -0.749 -9.109 1.00 40.13 H new ATOM 585 N ASP A 42 -6.100 -3.805 -6.536 1.00 22.53 N ATOM 586 CA ASP A 42 -7.003 -4.231 -5.473 1.00 24.53 C ATOM 587 C ASP A 42 -7.631 -3.028 -4.778 1.00 74.55 C ATOM 588 O ASP A 42 -7.122 -1.910 -4.869 1.00 61.33 O ATOM 589 CB ASP A 42 -6.253 -5.091 -4.453 1.00 53.12 C ATOM 590 CG ASP A 42 -7.010 -5.231 -3.146 1.00 50.24 C ATOM 591 OD1 ASP A 42 -8.158 -5.720 -3.174 1.00 62.22 O ATOM 592 OD2 ASP A 42 -6.452 -4.850 -2.096 1.00 71.21 O ATOM 0 H ASP A 42 -5.157 -4.188 -6.468 1.00 22.53 H new ATOM 0 HA ASP A 42 -7.800 -4.824 -5.922 1.00 24.53 H new ATOM 0 HB2 ASP A 42 -6.077 -6.080 -4.875 1.00 53.12 H new ATOM 0 HB3 ASP A 42 -5.276 -4.649 -4.258 1.00 53.12 H new TER 597 ASP A 42