USER MOD reduce.3.24.130724 H: found=0, std=0, add=276, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 277 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 Set 1.1: A 9 SER OG : rot 28:sc= 0.525 USER MOD Set 1.2: A 39 THR OG1 : rot 101:sc= 0.592 USER MOD Single : A 2 THR OG1 : rot 132:sc= 0.655 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 LYS NZ :NH3+ 170:sc= 0.0788 (180deg=-0.0948) USER MOD Single : A 13 TYR OH : rot 137:sc= 0.755 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 57:sc= 0.939 USER MOD Single : A 26 TYR OH : rot 30:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot -85:sc= 0.647 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 145:sc= 1.27 USER MOD ----------------------------------------------------------------- ATOM 10 N THR A 2 0.313 -6.421 8.503 1.00 0.00 N ATOM 11 CA THR A 2 -0.633 -6.544 7.408 1.00 0.00 C ATOM 12 C THR A 2 0.082 -6.453 6.060 1.00 0.00 C ATOM 13 O THR A 2 -0.018 -5.451 5.344 1.00 0.00 O ATOM 14 CB THR A 2 -1.732 -5.466 7.514 1.00 0.00 C ATOM 15 OG1 THR A 2 -1.155 -4.205 7.894 1.00 0.00 O ATOM 16 CG2 THR A 2 -2.783 -5.876 8.535 1.00 0.00 C ATOM 0 HA THR A 2 -1.106 -7.524 7.477 1.00 0.00 H new ATOM 0 HB THR A 2 -2.208 -5.364 6.539 1.00 0.00 H new ATOM 0 HG1 THR A 2 -1.498 -3.499 7.308 1.00 0.00 H new ATOM 0 HG21 THR A 2 -3.550 -5.104 8.597 1.00 0.00 H new ATOM 0 HG22 THR A 2 -3.239 -6.818 8.230 1.00 0.00 H new ATOM 0 HG23 THR A 2 -2.313 -6.000 9.511 1.00 0.00 H new ATOM 24 N ALA A 3 0.810 -7.514 5.730 1.00 0.00 N ATOM 25 CA ALA A 3 1.601 -7.565 4.511 1.00 0.00 C ATOM 26 C ALA A 3 0.714 -7.573 3.273 1.00 0.00 C ATOM 27 O ALA A 3 -0.352 -8.198 3.252 1.00 0.00 O ATOM 28 CB ALA A 3 2.506 -8.785 4.525 1.00 0.00 C ATOM 0 H ALA A 3 0.867 -8.359 6.299 1.00 0.00 H new ATOM 0 HA ALA A 3 2.217 -6.667 4.471 1.00 0.00 H new ATOM 0 HB1 ALA A 3 3.093 -8.813 3.607 1.00 0.00 H new ATOM 0 HB2 ALA A 3 3.176 -8.731 5.383 1.00 0.00 H new ATOM 0 HB3 ALA A 3 1.899 -9.688 4.595 1.00 0.00 H new ATOM 34 N CYS A 4 1.159 -6.866 2.253 1.00 0.00 N ATOM 35 CA CYS A 4 0.443 -6.774 0.995 1.00 0.00 C ATOM 36 C CYS A 4 1.435 -6.687 -0.155 1.00 0.00 C ATOM 37 O CYS A 4 2.541 -6.165 0.013 1.00 0.00 O ATOM 38 CB CYS A 4 -0.472 -5.549 1.001 1.00 0.00 C ATOM 39 SG CYS A 4 -1.235 -5.170 -0.607 1.00 0.00 S ATOM 0 H CYS A 4 2.031 -6.337 2.273 1.00 0.00 H new ATOM 0 HA CYS A 4 -0.171 -7.665 0.866 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -1.262 -5.705 1.736 1.00 0.00 H new ATOM 0 HB3 CYS A 4 0.103 -4.683 1.329 1.00 0.00 H new ATOM 44 N SER A 5 1.043 -7.192 -1.313 1.00 0.00 N ATOM 45 CA SER A 5 1.928 -7.205 -2.462 1.00 0.00 C ATOM 46 C SER A 5 1.252 -6.627 -3.701 1.00 0.00 C ATOM 47 O SER A 5 0.074 -6.877 -3.967 1.00 0.00 O ATOM 48 CB SER A 5 2.399 -8.629 -2.748 1.00 0.00 C ATOM 49 OG SER A 5 3.062 -9.180 -1.627 1.00 0.00 O ATOM 0 H SER A 5 0.122 -7.596 -1.480 1.00 0.00 H new ATOM 0 HA SER A 5 2.786 -6.577 -2.223 1.00 0.00 H new ATOM 0 HB2 SER A 5 1.544 -9.252 -3.012 1.00 0.00 H new ATOM 0 HB3 SER A 5 3.070 -8.628 -3.607 1.00 0.00 H new ATOM 0 HG SER A 5 3.352 -10.093 -1.835 1.00 0.00 H new ATOM 55 N CYS A 6 2.017 -5.841 -4.434 1.00 0.00 N ATOM 56 CA CYS A 6 1.609 -5.317 -5.724 1.00 0.00 C ATOM 57 C CYS A 6 2.584 -5.816 -6.780 1.00 0.00 C ATOM 58 O CYS A 6 3.461 -5.074 -7.235 1.00 0.00 O ATOM 59 CB CYS A 6 1.593 -3.785 -5.711 1.00 0.00 C ATOM 60 SG CYS A 6 0.459 -3.049 -4.488 1.00 0.00 S ATOM 0 H CYS A 6 2.950 -5.545 -4.147 1.00 0.00 H new ATOM 0 HA CYS A 6 0.600 -5.661 -5.949 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.603 -3.426 -5.513 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.317 -3.429 -6.704 1.00 0.00 H new ATOM 65 N GLY A 7 2.451 -7.089 -7.133 1.00 0.00 N ATOM 66 CA GLY A 7 3.358 -7.703 -8.083 1.00 0.00 C ATOM 67 C GLY A 7 4.788 -7.726 -7.579 1.00 0.00 C ATOM 68 O GLY A 7 5.153 -8.564 -6.752 1.00 0.00 O ATOM 0 H GLY A 7 1.726 -7.710 -6.775 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.031 -8.722 -8.288 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.316 -7.159 -9.026 1.00 0.00 H new ATOM 72 N ASN A 8 5.592 -6.795 -8.072 1.00 0.00 N ATOM 73 CA ASN A 8 6.982 -6.673 -7.653 1.00 0.00 C ATOM 74 C ASN A 8 7.070 -5.953 -6.318 1.00 0.00 C ATOM 75 O ASN A 8 7.878 -6.309 -5.459 1.00 0.00 O ATOM 76 CB ASN A 8 7.795 -5.897 -8.693 1.00 0.00 C ATOM 77 CG ASN A 8 7.928 -6.629 -10.012 1.00 0.00 C ATOM 78 OD1 ASN A 8 8.866 -7.398 -10.211 1.00 0.00 O ATOM 79 ND2 ASN A 8 6.994 -6.394 -10.921 1.00 0.00 N ATOM 0 H ASN A 8 5.303 -6.108 -8.768 1.00 0.00 H new ATOM 0 HA ASN A 8 7.391 -7.678 -7.554 1.00 0.00 H new ATOM 0 HB2 ASN A 8 7.322 -4.930 -8.867 1.00 0.00 H new ATOM 0 HB3 ASN A 8 8.789 -5.698 -8.293 1.00 0.00 H new ATOM 0 HD21 ASN A 8 7.036 -6.859 -11.828 1.00 0.00 H new ATOM 0 HD22 ASN A 8 6.232 -5.748 -10.714 1.00 0.00 H new ATOM 86 N SER A 9 6.208 -4.962 -6.140 1.00 0.00 N ATOM 87 CA SER A 9 6.277 -4.091 -4.978 1.00 0.00 C ATOM 88 C SER A 9 5.648 -4.783 -3.773 1.00 0.00 C ATOM 89 O SER A 9 4.608 -5.424 -3.898 1.00 0.00 O ATOM 90 CB SER A 9 5.563 -2.769 -5.278 1.00 0.00 C ATOM 91 OG SER A 9 5.821 -1.803 -4.279 1.00 0.00 O ATOM 0 H SER A 9 5.451 -4.742 -6.788 1.00 0.00 H new ATOM 0 HA SER A 9 7.320 -3.877 -4.747 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.890 -2.389 -6.246 1.00 0.00 H new ATOM 0 HB3 SER A 9 4.489 -2.942 -5.350 1.00 0.00 H new ATOM 0 HG SER A 9 6.691 -1.984 -3.866 1.00 0.00 H new ATOM 97 N LYS A 10 6.280 -4.670 -2.611 1.00 0.00 N ATOM 98 CA LYS A 10 5.803 -5.365 -1.416 1.00 0.00 C ATOM 99 C LYS A 10 5.870 -4.450 -0.206 1.00 0.00 C ATOM 100 O LYS A 10 6.814 -3.675 -0.064 1.00 0.00 O ATOM 101 CB LYS A 10 6.634 -6.624 -1.164 1.00 0.00 C ATOM 102 CG LYS A 10 6.609 -7.605 -2.325 1.00 0.00 C ATOM 103 CD LYS A 10 7.484 -8.816 -2.063 1.00 0.00 C ATOM 104 CE LYS A 10 7.526 -9.738 -3.271 1.00 0.00 C ATOM 105 NZ LYS A 10 8.116 -9.063 -4.462 1.00 0.00 N ATOM 0 H LYS A 10 7.119 -4.108 -2.468 1.00 0.00 H new ATOM 0 HA LYS A 10 4.765 -5.654 -1.580 1.00 0.00 H new ATOM 0 HB2 LYS A 10 7.666 -6.335 -0.964 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.263 -7.122 -0.269 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.584 -7.930 -2.503 1.00 0.00 H new ATOM 0 HG3 LYS A 10 6.947 -7.103 -3.232 1.00 0.00 H new ATOM 0 HD2 LYS A 10 8.494 -8.491 -1.816 1.00 0.00 H new ATOM 0 HD3 LYS A 10 7.104 -9.362 -1.199 1.00 0.00 H new ATOM 0 HE2 LYS A 10 8.110 -10.626 -3.030 1.00 0.00 H new ATOM 0 HE3 LYS A 10 6.516 -10.074 -3.507 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 8.284 -9.765 -5.211 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 7.459 -8.336 -4.810 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 9.017 -8.617 -4.197 1.00 0.00 H new ATOM 119 N GLY A 11 4.865 -4.536 0.655 1.00 0.00 N ATOM 120 CA GLY A 11 4.814 -3.675 1.817 1.00 0.00 C ATOM 121 C GLY A 11 3.618 -3.948 2.707 1.00 0.00 C ATOM 122 O GLY A 11 3.230 -5.100 2.906 1.00 0.00 O ATOM 0 H GLY A 11 4.085 -5.187 0.568 1.00 0.00 H new ATOM 0 HA2 GLY A 11 5.728 -3.803 2.397 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.787 -2.635 1.491 1.00 0.00 H new ATOM 126 N ILE A 12 3.017 -2.881 3.220 1.00 0.00 N ATOM 127 CA ILE A 12 1.974 -2.995 4.231 1.00 0.00 C ATOM 128 C ILE A 12 0.726 -2.230 3.804 1.00 0.00 C ATOM 129 O ILE A 12 0.817 -1.109 3.298 1.00 0.00 O ATOM 130 CB ILE A 12 2.471 -2.443 5.594 1.00 0.00 C ATOM 131 CG1 ILE A 12 3.731 -3.186 6.057 1.00 0.00 C ATOM 132 CG2 ILE A 12 1.383 -2.534 6.653 1.00 0.00 C ATOM 133 CD1 ILE A 12 3.520 -4.667 6.293 1.00 0.00 C ATOM 0 H ILE A 12 3.236 -1.922 2.950 1.00 0.00 H new ATOM 0 HA ILE A 12 1.728 -4.051 4.339 1.00 0.00 H new ATOM 0 HB ILE A 12 2.721 -1.391 5.454 1.00 0.00 H new ATOM 0 HG12 ILE A 12 4.513 -3.055 5.309 1.00 0.00 H new ATOM 0 HG13 ILE A 12 4.092 -2.729 6.979 1.00 0.00 H new ATOM 0 HG21 ILE A 12 1.760 -2.140 7.597 1.00 0.00 H new ATOM 0 HG22 ILE A 12 0.518 -1.952 6.337 1.00 0.00 H new ATOM 0 HG23 ILE A 12 1.090 -3.576 6.786 1.00 0.00 H new ATOM 0 HD11 ILE A 12 4.456 -5.121 6.618 1.00 0.00 H new ATOM 0 HD12 ILE A 12 2.762 -4.808 7.063 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.190 -5.139 5.368 1.00 0.00 H new ATOM 145 N TYR A 13 -0.443 -2.831 3.985 1.00 0.00 N ATOM 146 CA TYR A 13 -1.678 -2.129 3.680 1.00 0.00 C ATOM 147 C TYR A 13 -2.309 -1.602 4.965 1.00 0.00 C ATOM 148 O TYR A 13 -2.257 -2.250 6.015 1.00 0.00 O ATOM 149 CB TYR A 13 -2.664 -3.007 2.888 1.00 0.00 C ATOM 150 CG TYR A 13 -3.429 -4.025 3.702 1.00 0.00 C ATOM 151 CD1 TYR A 13 -2.856 -5.243 4.043 1.00 0.00 C ATOM 152 CD2 TYR A 13 -4.731 -3.770 4.122 1.00 0.00 C ATOM 153 CE1 TYR A 13 -3.554 -6.178 4.779 1.00 0.00 C ATOM 154 CE2 TYR A 13 -5.433 -4.702 4.860 1.00 0.00 C ATOM 155 CZ TYR A 13 -4.840 -5.904 5.185 1.00 0.00 C ATOM 156 OH TYR A 13 -5.532 -6.835 5.923 1.00 0.00 O ATOM 0 H TYR A 13 -0.560 -3.782 4.334 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.434 -1.283 3.037 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.380 -2.356 2.387 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.111 -3.532 2.109 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.847 -5.462 3.727 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.199 -2.830 3.867 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.093 -7.121 5.035 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.442 -4.491 5.181 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.008 -6.386 6.653 1.00 0.00 H new ATOM 166 N TRP A 14 -2.887 -0.420 4.869 1.00 0.00 N ATOM 167 CA TRP A 14 -3.446 0.263 6.021 1.00 0.00 C ATOM 168 C TRP A 14 -4.962 0.257 5.941 1.00 0.00 C ATOM 169 O TRP A 14 -5.535 0.491 4.873 1.00 0.00 O ATOM 170 CB TRP A 14 -2.918 1.697 6.089 1.00 0.00 C ATOM 171 CG TRP A 14 -1.432 1.779 6.290 1.00 0.00 C ATOM 172 CD1 TRP A 14 -0.463 1.635 5.338 1.00 0.00 C ATOM 173 CD2 TRP A 14 -0.747 2.022 7.525 1.00 0.00 C ATOM 174 NE1 TRP A 14 0.780 1.772 5.908 1.00 0.00 N ATOM 175 CE2 TRP A 14 0.632 2.012 7.245 1.00 0.00 C ATOM 176 CE3 TRP A 14 -1.165 2.248 8.839 1.00 0.00 C ATOM 177 CZ2 TRP A 14 1.594 2.220 8.230 1.00 0.00 C ATOM 178 CZ3 TRP A 14 -0.208 2.455 9.815 1.00 0.00 C ATOM 179 CH2 TRP A 14 1.156 2.440 9.507 1.00 0.00 C ATOM 0 H TRP A 14 -2.982 0.093 3.993 1.00 0.00 H new ATOM 0 HA TRP A 14 -3.143 -0.260 6.928 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -3.181 2.217 5.168 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -3.416 2.221 6.904 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -0.647 1.442 4.291 1.00 0.00 H new ATOM 0 HE1 TRP A 14 1.669 1.705 5.413 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -2.216 2.261 9.088 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 2.648 2.208 7.994 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -0.519 2.632 10.834 1.00 0.00 H new ATOM 0 HH2 TRP A 14 1.878 2.605 10.293 1.00 0.00 H new ATOM 190 N PHE A 15 -5.605 0.013 7.072 1.00 0.00 N ATOM 191 CA PHE A 15 -7.052 -0.154 7.104 1.00 0.00 C ATOM 192 C PHE A 15 -7.775 1.180 7.010 1.00 0.00 C ATOM 193 O PHE A 15 -7.602 2.058 7.854 1.00 0.00 O ATOM 194 CB PHE A 15 -7.493 -0.879 8.379 1.00 0.00 C ATOM 195 CG PHE A 15 -7.147 -2.341 8.402 1.00 0.00 C ATOM 196 CD1 PHE A 15 -7.859 -3.244 7.628 1.00 0.00 C ATOM 197 CD2 PHE A 15 -6.123 -2.812 9.206 1.00 0.00 C ATOM 198 CE1 PHE A 15 -7.553 -4.590 7.654 1.00 0.00 C ATOM 199 CE2 PHE A 15 -5.811 -4.157 9.234 1.00 0.00 C ATOM 200 CZ PHE A 15 -6.527 -5.048 8.459 1.00 0.00 C ATOM 0 H PHE A 15 -5.149 -0.074 7.980 1.00 0.00 H new ATOM 0 HA PHE A 15 -7.318 -0.756 6.235 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -7.031 -0.393 9.239 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -8.572 -0.770 8.492 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -8.662 -2.891 6.998 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -5.562 -2.120 9.818 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -8.114 -5.284 7.046 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -5.007 -4.512 9.862 1.00 0.00 H new ATOM 0 HZ PHE A 15 -6.286 -6.100 8.482 1.00 0.00 H new ATOM 210 N TYR A 16 -8.559 1.314 5.943 1.00 0.00 N ATOM 211 CA TYR A 16 -9.453 2.454 5.731 1.00 0.00 C ATOM 212 C TYR A 16 -8.765 3.809 5.859 1.00 0.00 C ATOM 213 O TYR A 16 -9.401 4.798 6.284 1.00 0.00 O ATOM 214 CB TYR A 16 -10.662 2.365 6.666 1.00 0.00 C ATOM 215 CG TYR A 16 -11.649 1.307 6.227 1.00 0.00 C ATOM 216 CD1 TYR A 16 -12.631 1.605 5.291 1.00 0.00 C ATOM 217 CD2 TYR A 16 -11.591 0.013 6.729 1.00 0.00 C ATOM 218 CE1 TYR A 16 -13.526 0.645 4.865 1.00 0.00 C ATOM 219 CE2 TYR A 16 -12.486 -0.953 6.310 1.00 0.00 C ATOM 220 CZ TYR A 16 -13.450 -0.631 5.376 1.00 0.00 C ATOM 221 OH TYR A 16 -14.341 -1.589 4.949 1.00 0.00 O ATOM 0 H TYR A 16 -8.593 0.626 5.191 1.00 0.00 H new ATOM 0 HA TYR A 16 -9.788 2.390 4.696 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -10.321 2.144 7.677 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -11.162 3.333 6.703 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -12.695 2.606 4.890 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -10.835 -0.242 7.457 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -14.282 0.893 4.135 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -12.432 -1.954 6.711 1.00 0.00 H new ATOM 0 HH TYR A 16 -14.153 -2.436 5.404 1.00 0.00 H new ATOM 231 N ARG A 17 -7.475 3.854 5.494 1.00 0.00 N ATOM 232 CA ARG A 17 -6.789 5.125 5.318 1.00 0.00 C ATOM 233 C ARG A 17 -6.799 5.501 3.841 1.00 0.00 C ATOM 234 O ARG A 17 -5.998 4.983 3.068 1.00 0.00 O ATOM 235 CB ARG A 17 -5.345 5.056 5.819 1.00 0.00 C ATOM 236 CG ARG A 17 -5.218 4.825 7.311 1.00 0.00 C ATOM 237 CD ARG A 17 -3.772 4.956 7.759 1.00 0.00 C ATOM 238 NE ARG A 17 -3.609 4.655 9.177 1.00 0.00 N ATOM 239 CZ ARG A 17 -2.687 5.217 9.955 1.00 0.00 C ATOM 240 NH1 ARG A 17 -1.884 6.157 9.466 1.00 0.00 N ATOM 241 NH2 ARG A 17 -2.583 4.851 11.226 1.00 0.00 N ATOM 0 H ARG A 17 -6.899 3.031 5.319 1.00 0.00 H new ATOM 0 HA ARG A 17 -7.313 5.881 5.903 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -4.827 4.254 5.293 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -4.838 5.986 5.562 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -5.836 5.544 7.848 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -5.592 3.833 7.563 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -3.148 4.282 7.172 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -3.422 5.969 7.561 1.00 0.00 H new ATOM 0 HE ARG A 17 -4.240 3.973 9.598 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -1.974 6.449 8.493 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -1.178 6.586 10.064 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -3.209 4.140 11.605 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -1.877 5.280 11.824 1.00 0.00 H new ATOM 255 N PRO A 18 -7.702 6.405 3.430 1.00 0.00 N ATOM 256 CA PRO A 18 -7.850 6.797 2.020 1.00 0.00 C ATOM 257 C PRO A 18 -6.613 7.513 1.481 1.00 0.00 C ATOM 258 O PRO A 18 -6.489 7.732 0.257 1.00 0.00 O ATOM 259 CB PRO A 18 -9.057 7.741 2.031 1.00 0.00 C ATOM 260 CG PRO A 18 -9.144 8.240 3.431 1.00 0.00 C ATOM 261 CD PRO A 18 -8.644 7.126 4.305 1.00 0.00 C ATOM 0 HA PRO A 18 -7.980 5.931 1.371 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -8.922 8.562 1.327 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -9.969 7.219 1.741 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -8.541 9.138 3.562 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -10.170 8.505 3.687 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -8.151 7.507 5.199 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -9.457 6.481 4.639 1.00 0.00 H new ATOM 269 N SER A 19 -5.703 7.863 2.404 1.00 0.00 N ATOM 270 CA SER A 19 -4.465 8.531 2.054 1.00 0.00 C ATOM 271 C SER A 19 -3.279 7.643 2.428 1.00 0.00 C ATOM 272 O SER A 19 -3.062 7.348 3.607 1.00 0.00 O ATOM 273 CB SER A 19 -4.377 9.875 2.783 1.00 0.00 C ATOM 274 OG SER A 19 -3.344 10.692 2.256 1.00 0.00 O ATOM 0 H SER A 19 -5.814 7.687 3.403 1.00 0.00 H new ATOM 0 HA SER A 19 -4.442 8.715 0.980 1.00 0.00 H new ATOM 0 HB2 SER A 19 -5.331 10.396 2.701 1.00 0.00 H new ATOM 0 HB3 SER A 19 -4.198 9.702 3.844 1.00 0.00 H new ATOM 0 HG SER A 19 -3.318 11.542 2.744 1.00 0.00 H new ATOM 280 N CYS A 20 -2.531 7.195 1.428 1.00 0.00 N ATOM 281 CA CYS A 20 -1.370 6.348 1.667 1.00 0.00 C ATOM 282 C CYS A 20 -0.241 7.153 2.301 1.00 0.00 C ATOM 283 O CYS A 20 0.162 8.197 1.777 1.00 0.00 O ATOM 284 CB CYS A 20 -0.888 5.713 0.359 1.00 0.00 C ATOM 285 SG CYS A 20 0.600 4.672 0.532 1.00 0.00 S ATOM 0 H CYS A 20 -2.707 7.404 0.445 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.665 5.555 2.354 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.694 5.108 -0.056 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.681 6.505 -0.361 1.00 0.00 H new ATOM 290 N PRO A 21 0.271 6.692 3.453 1.00 0.00 N ATOM 291 CA PRO A 21 1.398 7.329 4.131 1.00 0.00 C ATOM 292 C PRO A 21 2.709 7.098 3.375 1.00 0.00 C ATOM 293 O PRO A 21 3.622 6.441 3.873 1.00 0.00 O ATOM 294 CB PRO A 21 1.438 6.647 5.512 1.00 0.00 C ATOM 295 CG PRO A 21 0.184 5.842 5.605 1.00 0.00 C ATOM 296 CD PRO A 21 -0.215 5.525 4.195 1.00 0.00 C ATOM 0 HA PRO A 21 1.281 8.411 4.196 1.00 0.00 H new ATOM 0 HB2 PRO A 21 2.318 6.012 5.609 1.00 0.00 H new ATOM 0 HB3 PRO A 21 1.488 7.386 6.312 1.00 0.00 H new ATOM 0 HG2 PRO A 21 0.349 4.929 6.177 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -0.600 6.401 6.115 1.00 0.00 H new ATOM 0 HD2 PRO A 21 0.243 4.601 3.842 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -1.294 5.403 4.097 1.00 0.00 H new ATOM 304 N THR A 22 2.817 7.689 2.189 1.00 0.00 N ATOM 305 CA THR A 22 3.964 7.474 1.311 1.00 0.00 C ATOM 306 C THR A 22 5.175 8.270 1.799 1.00 0.00 C ATOM 307 O THR A 22 6.222 8.320 1.153 1.00 0.00 O ATOM 308 CB THR A 22 3.607 7.857 -0.149 1.00 0.00 C ATOM 309 OG1 THR A 22 4.745 7.719 -1.017 1.00 0.00 O ATOM 310 CG2 THR A 22 3.065 9.280 -0.220 1.00 0.00 C ATOM 0 H THR A 22 2.117 8.327 1.810 1.00 0.00 H new ATOM 0 HA THR A 22 4.223 6.415 1.335 1.00 0.00 H new ATOM 0 HB THR A 22 2.832 7.170 -0.488 1.00 0.00 H new ATOM 0 HG1 THR A 22 5.085 6.801 -0.967 1.00 0.00 H new ATOM 0 HG21 THR A 22 2.822 9.526 -1.254 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.167 9.358 0.392 1.00 0.00 H new ATOM 0 HG23 THR A 22 3.818 9.975 0.150 1.00 0.00 H new ATOM 318 N ASP A 23 5.028 8.849 2.982 1.00 0.00 N ATOM 319 CA ASP A 23 6.120 9.532 3.658 1.00 0.00 C ATOM 320 C ASP A 23 7.034 8.497 4.305 1.00 0.00 C ATOM 321 O ASP A 23 8.191 8.771 4.623 1.00 0.00 O ATOM 322 CB ASP A 23 5.557 10.492 4.715 1.00 0.00 C ATOM 323 CG ASP A 23 6.631 11.161 5.550 1.00 0.00 C ATOM 324 OD1 ASP A 23 7.199 12.173 5.096 1.00 0.00 O ATOM 325 OD2 ASP A 23 6.904 10.682 6.673 1.00 0.00 O ATOM 0 H ASP A 23 4.149 8.858 3.499 1.00 0.00 H new ATOM 0 HA ASP A 23 6.696 10.113 2.938 1.00 0.00 H new ATOM 0 HB2 ASP A 23 4.962 11.259 4.219 1.00 0.00 H new ATOM 0 HB3 ASP A 23 4.884 9.942 5.373 1.00 0.00 H new ATOM 330 N ARG A 24 6.507 7.285 4.455 1.00 0.00 N ATOM 331 CA ARG A 24 7.242 6.193 5.085 1.00 0.00 C ATOM 332 C ARG A 24 7.955 5.331 4.043 1.00 0.00 C ATOM 333 O ARG A 24 8.117 4.125 4.225 1.00 0.00 O ATOM 334 CB ARG A 24 6.294 5.330 5.918 1.00 0.00 C ATOM 335 CG ARG A 24 5.664 6.064 7.090 1.00 0.00 C ATOM 336 CD ARG A 24 4.645 5.197 7.807 1.00 0.00 C ATOM 337 NE ARG A 24 5.200 3.901 8.190 1.00 0.00 N ATOM 338 CZ ARG A 24 5.152 3.400 9.422 1.00 0.00 C ATOM 339 NH1 ARG A 24 4.597 4.096 10.410 1.00 0.00 N ATOM 340 NH2 ARG A 24 5.667 2.201 9.665 1.00 0.00 N ATOM 0 H ARG A 24 5.568 7.034 4.147 1.00 0.00 H new ATOM 0 HA ARG A 24 7.997 6.630 5.738 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.503 4.949 5.272 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.841 4.466 6.295 1.00 0.00 H new ATOM 0 HG2 ARG A 24 6.442 6.368 7.791 1.00 0.00 H new ATOM 0 HG3 ARG A 24 5.182 6.975 6.734 1.00 0.00 H new ATOM 0 HD2 ARG A 24 4.290 5.716 8.697 1.00 0.00 H new ATOM 0 HD3 ARG A 24 3.781 5.044 7.161 1.00 0.00 H new ATOM 0 HE ARG A 24 5.654 3.344 7.466 1.00 0.00 H new ATOM 0 HH11 ARG A 24 4.205 5.019 10.226 1.00 0.00 H new ATOM 0 HH12 ARG A 24 4.563 3.706 11.352 1.00 0.00 H new ATOM 0 HH21 ARG A 24 6.097 1.668 8.909 1.00 0.00 H new ATOM 0 HH22 ARG A 24 5.633 1.813 10.608 1.00 0.00 H new ATOM 354 N GLY A 25 8.345 5.949 2.936 1.00 0.00 N ATOM 355 CA GLY A 25 9.180 5.273 1.955 1.00 0.00 C ATOM 356 C GLY A 25 8.404 4.426 0.960 1.00 0.00 C ATOM 357 O GLY A 25 8.991 3.936 -0.029 1.00 0.00 O ATOM 0 H GLY A 25 8.098 6.909 2.697 1.00 0.00 H new ATOM 0 HA2 GLY A 25 9.757 6.019 1.409 1.00 0.00 H new ATOM 0 HA3 GLY A 25 9.895 4.637 2.478 1.00 0.00 H new ATOM 361 N TYR A 26 7.097 4.239 1.222 1.00 0.00 N ATOM 362 CA TYR A 26 6.241 3.466 0.323 1.00 0.00 C ATOM 363 C TYR A 26 6.269 4.066 -1.081 1.00 0.00 C ATOM 364 O TYR A 26 6.092 5.274 -1.245 1.00 0.00 O ATOM 365 CB TYR A 26 4.803 3.436 0.845 1.00 0.00 C ATOM 366 CG TYR A 26 4.669 2.911 2.259 1.00 0.00 C ATOM 367 CD1 TYR A 26 5.179 1.673 2.618 1.00 0.00 C ATOM 368 CD2 TYR A 26 4.014 3.652 3.230 1.00 0.00 C ATOM 369 CE1 TYR A 26 5.043 1.189 3.905 1.00 0.00 C ATOM 370 CE2 TYR A 26 3.873 3.178 4.519 1.00 0.00 C ATOM 371 CZ TYR A 26 4.389 1.946 4.852 1.00 0.00 C ATOM 372 OH TYR A 26 4.248 1.470 6.134 1.00 0.00 O ATOM 0 H TYR A 26 6.620 4.612 2.043 1.00 0.00 H new ATOM 0 HA TYR A 26 6.621 2.445 0.282 1.00 0.00 H new ATOM 0 HB2 TYR A 26 4.392 4.444 0.803 1.00 0.00 H new ATOM 0 HB3 TYR A 26 4.200 2.818 0.181 1.00 0.00 H new ATOM 0 HD1 TYR A 26 5.692 1.076 1.878 1.00 0.00 H new ATOM 0 HD2 TYR A 26 3.606 4.619 2.973 1.00 0.00 H new ATOM 0 HE1 TYR A 26 5.447 0.222 4.167 1.00 0.00 H new ATOM 0 HE2 TYR A 26 3.361 3.771 5.262 1.00 0.00 H new ATOM 0 HH TYR A 26 5.005 0.887 6.352 1.00 0.00 H new ATOM 382 N THR A 27 6.488 3.228 -2.090 1.00 0.00 N ATOM 383 CA THR A 27 6.643 3.713 -3.458 1.00 0.00 C ATOM 384 C THR A 27 5.357 3.495 -4.258 1.00 0.00 C ATOM 385 O THR A 27 4.998 4.300 -5.119 1.00 0.00 O ATOM 386 CB THR A 27 7.846 3.035 -4.169 1.00 0.00 C ATOM 387 OG1 THR A 27 8.089 3.656 -5.440 1.00 0.00 O ATOM 388 CG2 THR A 27 7.617 1.543 -4.378 1.00 0.00 C ATOM 0 H THR A 27 6.562 2.216 -1.988 1.00 0.00 H new ATOM 0 HA THR A 27 6.845 4.783 -3.407 1.00 0.00 H new ATOM 0 HB THR A 27 8.713 3.161 -3.521 1.00 0.00 H new ATOM 0 HG1 THR A 27 8.850 3.220 -5.877 1.00 0.00 H new ATOM 0 HG21 THR A 27 8.483 1.109 -4.878 1.00 0.00 H new ATOM 0 HG22 THR A 27 7.475 1.058 -3.412 1.00 0.00 H new ATOM 0 HG23 THR A 27 6.730 1.394 -4.993 1.00 0.00 H new ATOM 396 N GLY A 28 4.659 2.412 -3.955 1.00 0.00 N ATOM 397 CA GLY A 28 3.423 2.099 -4.634 1.00 0.00 C ATOM 398 C GLY A 28 2.231 2.254 -3.722 1.00 0.00 C ATOM 399 O GLY A 28 2.345 2.072 -2.507 1.00 0.00 O ATOM 0 H GLY A 28 4.933 1.737 -3.241 1.00 0.00 H new ATOM 0 HA2 GLY A 28 3.307 2.752 -5.499 1.00 0.00 H new ATOM 0 HA3 GLY A 28 3.463 1.077 -5.010 1.00 0.00 H new ATOM 403 N SER A 29 1.092 2.591 -4.298 1.00 0.00 N ATOM 404 CA SER A 29 -0.114 2.814 -3.525 1.00 0.00 C ATOM 405 C SER A 29 -1.300 2.126 -4.185 1.00 0.00 C ATOM 406 O SER A 29 -2.065 2.741 -4.926 1.00 0.00 O ATOM 407 CB SER A 29 -0.370 4.313 -3.381 1.00 0.00 C ATOM 408 OG SER A 29 0.757 4.961 -2.813 1.00 0.00 O ATOM 0 H SER A 29 0.977 2.717 -5.304 1.00 0.00 H new ATOM 0 HA SER A 29 0.017 2.386 -2.531 1.00 0.00 H new ATOM 0 HB2 SER A 29 -0.591 4.745 -4.357 1.00 0.00 H new ATOM 0 HB3 SER A 29 -1.246 4.479 -2.754 1.00 0.00 H new ATOM 0 HG SER A 29 0.713 4.898 -1.836 1.00 0.00 H new ATOM 414 N CYS A 30 -1.436 0.842 -3.919 1.00 0.00 N ATOM 415 CA CYS A 30 -2.525 0.057 -4.473 1.00 0.00 C ATOM 416 C CYS A 30 -3.683 0.072 -3.488 1.00 0.00 C ATOM 417 O CYS A 30 -3.502 0.459 -2.338 1.00 0.00 O ATOM 418 CB CYS A 30 -2.067 -1.384 -4.709 1.00 0.00 C ATOM 419 SG CYS A 30 -0.436 -1.537 -5.508 1.00 0.00 S ATOM 0 H CYS A 30 -0.802 0.316 -3.318 1.00 0.00 H new ATOM 0 HA CYS A 30 -2.838 0.483 -5.426 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.039 -1.904 -3.752 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -2.809 -1.891 -5.326 1.00 0.00 H new ATOM 424 N ARG A 31 -4.869 -0.316 -3.914 1.00 0.00 N ATOM 425 CA ARG A 31 -5.951 -0.480 -2.966 1.00 0.00 C ATOM 426 C ARG A 31 -6.132 -1.944 -2.621 1.00 0.00 C ATOM 427 O ARG A 31 -6.256 -2.797 -3.503 1.00 0.00 O ATOM 428 CB ARG A 31 -7.281 0.086 -3.465 1.00 0.00 C ATOM 429 CG ARG A 31 -8.408 -0.152 -2.466 1.00 0.00 C ATOM 430 CD ARG A 31 -9.756 0.332 -2.963 1.00 0.00 C ATOM 431 NE ARG A 31 -10.834 -0.063 -2.047 1.00 0.00 N ATOM 432 CZ ARG A 31 -11.928 0.668 -1.827 1.00 0.00 C ATOM 433 NH1 ARG A 31 -12.058 1.870 -2.374 1.00 0.00 N ATOM 434 NH2 ARG A 31 -12.890 0.207 -1.037 1.00 0.00 N ATOM 0 H ARG A 31 -5.104 -0.519 -4.886 1.00 0.00 H new ATOM 0 HA ARG A 31 -5.667 0.088 -2.080 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -7.176 1.156 -3.646 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -7.537 -0.375 -4.419 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -8.470 -1.218 -2.245 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -8.169 0.354 -1.531 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -9.741 1.417 -3.064 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -9.949 -0.078 -3.954 1.00 0.00 H new ATOM 0 HE ARG A 31 -10.741 -0.949 -1.550 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -11.318 2.243 -2.969 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -12.898 2.421 -2.200 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -12.794 -0.708 -0.597 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -13.726 0.768 -0.870 1.00 0.00 H new ATOM 448 N TYR A 32 -6.139 -2.220 -1.333 1.00 0.00 N ATOM 449 CA TYR A 32 -6.453 -3.536 -0.836 1.00 0.00 C ATOM 450 C TYR A 32 -7.926 -3.545 -0.466 1.00 0.00 C ATOM 451 O TYR A 32 -8.477 -2.483 -0.184 1.00 0.00 O ATOM 452 CB TYR A 32 -5.593 -3.865 0.386 1.00 0.00 C ATOM 453 CG TYR A 32 -5.335 -5.342 0.574 1.00 0.00 C ATOM 454 CD1 TYR A 32 -4.339 -5.973 -0.152 1.00 0.00 C ATOM 455 CD2 TYR A 32 -6.074 -6.103 1.474 1.00 0.00 C ATOM 456 CE1 TYR A 32 -4.080 -7.318 0.006 1.00 0.00 C ATOM 457 CE2 TYR A 32 -5.819 -7.454 1.641 1.00 0.00 C ATOM 458 CZ TYR A 32 -4.820 -8.055 0.903 1.00 0.00 C ATOM 459 OH TYR A 32 -4.556 -9.394 1.065 1.00 0.00 O ATOM 0 H TYR A 32 -5.927 -1.537 -0.606 1.00 0.00 H new ATOM 0 HA TYR A 32 -6.246 -4.290 -1.596 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -4.638 -3.348 0.295 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -6.083 -3.475 1.278 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -3.753 -5.400 -0.856 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -6.857 -5.634 2.051 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -3.300 -7.791 -0.572 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -6.398 -8.033 2.344 1.00 0.00 H new ATOM 0 HH TYR A 32 -5.165 -9.769 1.735 1.00 0.00 H new ATOM 469 N PHE A 33 -8.572 -4.693 -0.475 1.00 0.00 N ATOM 470 CA PHE A 33 -10.012 -4.737 -0.235 1.00 0.00 C ATOM 471 C PHE A 33 -10.402 -3.998 1.057 1.00 0.00 C ATOM 472 O PHE A 33 -11.480 -3.408 1.144 1.00 0.00 O ATOM 473 CB PHE A 33 -10.502 -6.185 -0.185 1.00 0.00 C ATOM 474 CG PHE A 33 -11.996 -6.304 -0.288 1.00 0.00 C ATOM 475 CD1 PHE A 33 -12.618 -6.259 -1.525 1.00 0.00 C ATOM 476 CD2 PHE A 33 -12.777 -6.450 0.846 1.00 0.00 C ATOM 477 CE1 PHE A 33 -13.991 -6.360 -1.631 1.00 0.00 C ATOM 478 CE2 PHE A 33 -14.151 -6.550 0.749 1.00 0.00 C ATOM 479 CZ PHE A 33 -14.759 -6.505 -0.491 1.00 0.00 C ATOM 0 H PHE A 33 -8.136 -5.600 -0.643 1.00 0.00 H new ATOM 0 HA PHE A 33 -10.496 -4.225 -1.066 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -10.042 -6.747 -0.998 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -10.170 -6.643 0.747 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -12.021 -6.143 -2.418 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -12.306 -6.486 1.817 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -14.463 -6.326 -2.602 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -14.749 -6.663 1.641 1.00 0.00 H new ATOM 0 HZ PHE A 33 -15.833 -6.583 -0.569 1.00 0.00 H new ATOM 489 N LEU A 34 -9.504 -3.992 2.039 1.00 0.00 N ATOM 490 CA LEU A 34 -9.815 -3.435 3.353 1.00 0.00 C ATOM 491 C LEU A 34 -9.097 -2.107 3.611 1.00 0.00 C ATOM 492 O LEU A 34 -9.248 -1.519 4.683 1.00 0.00 O ATOM 493 CB LEU A 34 -9.460 -4.432 4.465 1.00 0.00 C ATOM 494 CG LEU A 34 -10.223 -5.764 4.443 1.00 0.00 C ATOM 495 CD1 LEU A 34 -11.717 -5.529 4.282 1.00 0.00 C ATOM 496 CD2 LEU A 34 -9.702 -6.671 3.340 1.00 0.00 C ATOM 0 H LEU A 34 -8.559 -4.365 1.951 1.00 0.00 H new ATOM 0 HA LEU A 34 -10.888 -3.243 3.361 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -8.393 -4.646 4.407 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -9.636 -3.951 5.427 1.00 0.00 H new ATOM 0 HG LEU A 34 -10.056 -6.261 5.398 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -12.237 -6.487 4.269 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -12.083 -4.929 5.115 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -11.904 -5.002 3.346 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -10.259 -7.608 3.346 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -9.828 -6.180 2.375 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -8.645 -6.877 3.507 1.00 0.00 H new ATOM 508 N GLY A 35 -8.317 -1.630 2.650 1.00 0.00 N ATOM 509 CA GLY A 35 -7.635 -0.362 2.842 1.00 0.00 C ATOM 510 C GLY A 35 -6.650 -0.044 1.738 1.00 0.00 C ATOM 511 O GLY A 35 -6.767 -0.550 0.630 1.00 0.00 O ATOM 0 H GLY A 35 -8.145 -2.088 1.755 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -8.375 0.436 2.902 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -7.108 -0.380 3.796 1.00 0.00 H new ATOM 515 N THR A 36 -5.671 0.788 2.041 1.00 0.00 N ATOM 516 CA THR A 36 -4.691 1.190 1.047 1.00 0.00 C ATOM 517 C THR A 36 -3.401 0.396 1.206 1.00 0.00 C ATOM 518 O THR A 36 -2.786 0.386 2.270 1.00 0.00 O ATOM 519 CB THR A 36 -4.394 2.698 1.131 1.00 0.00 C ATOM 520 OG1 THR A 36 -5.611 3.434 0.978 1.00 0.00 O ATOM 521 CG2 THR A 36 -3.407 3.124 0.052 1.00 0.00 C ATOM 0 H THR A 36 -5.533 1.198 2.965 1.00 0.00 H new ATOM 0 HA THR A 36 -5.116 0.979 0.066 1.00 0.00 H new ATOM 0 HB THR A 36 -3.951 2.906 2.105 1.00 0.00 H new ATOM 0 HG1 THR A 36 -5.584 4.232 1.546 1.00 0.00 H new ATOM 0 HG21 THR A 36 -3.216 4.194 0.136 1.00 0.00 H new ATOM 0 HG22 THR A 36 -2.472 2.578 0.178 1.00 0.00 H new ATOM 0 HG23 THR A 36 -3.825 2.906 -0.931 1.00 0.00 H new ATOM 529 N CYS A 37 -3.013 -0.277 0.139 1.00 0.00 N ATOM 530 CA CYS A 37 -1.824 -1.105 0.133 1.00 0.00 C ATOM 531 C CYS A 37 -0.606 -0.268 -0.230 1.00 0.00 C ATOM 532 O CYS A 37 -0.363 0.029 -1.402 1.00 0.00 O ATOM 533 CB CYS A 37 -2.000 -2.255 -0.859 1.00 0.00 C ATOM 534 SG CYS A 37 -0.537 -3.318 -1.041 1.00 0.00 S ATOM 0 H CYS A 37 -3.515 -0.264 -0.749 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.671 -1.521 1.129 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -2.843 -2.868 -0.540 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -2.258 -1.842 -1.834 1.00 0.00 H new ATOM 539 N CYS A 38 0.148 0.123 0.783 1.00 0.00 N ATOM 540 CA CYS A 38 1.321 0.950 0.580 1.00 0.00 C ATOM 541 C CYS A 38 2.572 0.080 0.534 1.00 0.00 C ATOM 542 O CYS A 38 2.991 -0.492 1.544 1.00 0.00 O ATOM 543 CB CYS A 38 1.417 1.994 1.690 1.00 0.00 C ATOM 544 SG CYS A 38 0.009 3.149 1.740 1.00 0.00 S ATOM 0 H CYS A 38 -0.034 -0.121 1.757 1.00 0.00 H new ATOM 0 HA CYS A 38 1.236 1.471 -0.374 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.490 1.483 2.650 1.00 0.00 H new ATOM 0 HB3 CYS A 38 2.337 2.564 1.561 1.00 0.00 H new ATOM 549 N THR A 39 3.165 -0.023 -0.644 1.00 0.00 N ATOM 550 CA THR A 39 4.257 -0.953 -0.861 1.00 0.00 C ATOM 551 C THR A 39 5.534 -0.253 -1.319 1.00 0.00 C ATOM 552 O THR A 39 5.535 0.475 -2.306 1.00 0.00 O ATOM 553 CB THR A 39 3.856 -2.011 -1.910 1.00 0.00 C ATOM 554 OG1 THR A 39 3.293 -1.373 -3.067 1.00 0.00 O ATOM 555 CG2 THR A 39 2.848 -2.986 -1.336 1.00 0.00 C ATOM 0 H THR A 39 2.907 0.527 -1.464 1.00 0.00 H new ATOM 0 HA THR A 39 4.460 -1.431 0.097 1.00 0.00 H new ATOM 0 HB THR A 39 4.754 -2.559 -2.195 1.00 0.00 H new ATOM 0 HG1 THR A 39 3.969 -1.323 -3.774 1.00 0.00 H new ATOM 0 HG21 THR A 39 2.581 -3.722 -2.094 1.00 0.00 H new ATOM 0 HG22 THR A 39 3.282 -3.494 -0.475 1.00 0.00 H new ATOM 0 HG23 THR A 39 1.954 -2.445 -1.025 1.00 0.00 H new ATOM 563 N PRO A 40 6.621 -0.394 -0.561 1.00 0.00 N ATOM 564 CA PRO A 40 7.951 -0.096 -1.035 1.00 0.00 C ATOM 565 C PRO A 40 8.680 -1.376 -1.461 1.00 0.00 C ATOM 566 O PRO A 40 8.510 -1.864 -2.581 1.00 0.00 O ATOM 567 CB PRO A 40 8.603 0.538 0.196 1.00 0.00 C ATOM 568 CG PRO A 40 7.851 -0.016 1.380 1.00 0.00 C ATOM 569 CD PRO A 40 6.654 -0.779 0.849 1.00 0.00 C ATOM 0 HA PRO A 40 7.972 0.548 -1.914 1.00 0.00 H new ATOM 0 HB2 PRO A 40 9.662 0.288 0.252 1.00 0.00 H new ATOM 0 HB3 PRO A 40 8.534 1.625 0.161 1.00 0.00 H new ATOM 0 HG2 PRO A 40 8.493 -0.672 1.968 1.00 0.00 H new ATOM 0 HG3 PRO A 40 7.529 0.790 2.040 1.00 0.00 H new ATOM 0 HD2 PRO A 40 6.774 -1.855 0.971 1.00 0.00 H new ATOM 0 HD3 PRO A 40 5.736 -0.500 1.366 1.00 0.00 H new ATOM 577 N ALA A 41 9.452 -1.935 -0.544 1.00 0.00 N ATOM 578 CA ALA A 41 10.094 -3.225 -0.742 1.00 0.00 C ATOM 579 C ALA A 41 10.285 -3.904 0.611 1.00 0.00 C ATOM 580 O ALA A 41 11.372 -4.386 0.934 1.00 0.00 O ATOM 581 CB ALA A 41 11.428 -3.054 -1.460 1.00 0.00 C ATOM 0 H ALA A 41 9.652 -1.507 0.360 1.00 0.00 H new ATOM 0 HA ALA A 41 9.460 -3.853 -1.368 1.00 0.00 H new ATOM 0 HB1 ALA A 41 11.894 -4.030 -1.599 1.00 0.00 H new ATOM 0 HB2 ALA A 41 11.261 -2.589 -2.432 1.00 0.00 H new ATOM 0 HB3 ALA A 41 12.084 -2.421 -0.863 1.00 0.00 H new ATOM 587 N ASP A 42 9.218 -3.925 1.399 1.00 0.00 N ATOM 588 CA ASP A 42 9.279 -4.420 2.769 1.00 0.00 C ATOM 589 C ASP A 42 8.971 -5.911 2.803 1.00 0.00 C ATOM 590 O ASP A 42 9.924 -6.714 2.807 1.00 0.00 O ATOM 591 CB ASP A 42 8.292 -3.648 3.656 1.00 0.00 C ATOM 592 CG ASP A 42 8.485 -3.918 5.138 1.00 0.00 C ATOM 593 OD1 ASP A 42 9.317 -3.230 5.769 1.00 0.00 O ATOM 594 OD2 ASP A 42 7.794 -4.799 5.690 1.00 0.00 O ATOM 595 OXT ASP A 42 7.779 -6.275 2.803 1.00 0.00 O ATOM 0 H ASP A 42 8.294 -3.603 1.111 1.00 0.00 H new ATOM 0 HA ASP A 42 10.287 -4.265 3.155 1.00 0.00 H new ATOM 0 HB2 ASP A 42 8.404 -2.580 3.470 1.00 0.00 H new ATOM 0 HB3 ASP A 42 7.274 -3.915 3.374 1.00 0.00 H new