USER MOD reduce.3.24.130724 H: found=0, std=0, add=262, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 263 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 29 MET CE :methyl -177:sc= -0.0117 (180deg=-0.018) USER MOD Set 1.2: A 30 ASN : amide:sc= -0.181 K(o=-0.19,f=-2.3) USER MOD Single : A 3 THR OG1 : rot -43:sc= 0.278 USER MOD Single : A 4 ASN : amide:sc= -0.353 K(o=-0.35,f=1.1) USER MOD Single : A 6 SER OG : rot 34:sc= 0.0278 USER MOD Single : A 8 SER OG : rot -48:sc= 0.789 USER MOD Single : A 10 SER OG : rot 99:sc= 0.261 USER MOD Single : A 11 SER OG : rot -41:sc= 1.1 USER MOD Single : A 12 GLN : amide:sc= -0.916 K(o=-0.92,f=0) USER MOD Single : A 18 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0675) USER MOD Single : A 19 LYS NZ :NH3+ -136:sc= -2.4 (180deg=-4.59!) USER MOD Single : A 23 THR OG1 : rot 160:sc= -0.492 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -148:sc= -0.0792 (180deg=-1.31) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 168:sc= 0.276 (180deg=-0.0949) USER MOD Single : A 36 TYR OH : rot -30:sc= -0.47 USER MOD ----------------------------------------------------------------- ATOM 15 N PHE A 2 3.794 -0.840 -1.260 1.00 1.00 N ATOM 16 CA PHE A 2 5.148 -1.409 -1.135 1.00 1.00 C ATOM 17 C PHE A 2 6.078 -0.506 -0.321 1.00 1.00 C ATOM 18 O PHE A 2 5.777 0.634 -0.051 1.00 1.00 O ATOM 19 CB PHE A 2 5.644 -1.579 -2.539 1.00 1.00 C ATOM 20 CG PHE A 2 5.638 -3.060 -2.928 1.00 1.00 C ATOM 21 CD1 PHE A 2 6.479 -3.958 -2.291 1.00 1.00 C ATOM 22 CD2 PHE A 2 4.791 -3.516 -3.919 1.00 1.00 C ATOM 23 CE1 PHE A 2 6.469 -5.292 -2.644 1.00 1.00 C ATOM 24 CE2 PHE A 2 4.780 -4.849 -4.271 1.00 1.00 C ATOM 25 CZ PHE A 2 5.619 -5.735 -3.634 1.00 1.00 C ATOM 0 HA PHE A 2 5.126 -2.357 -0.597 1.00 1.00 H new ATOM 0 HB2 PHE A 2 5.014 -1.013 -3.226 1.00 1.00 H new ATOM 0 HB3 PHE A 2 6.653 -1.177 -2.627 1.00 1.00 H new ATOM 0 HD1 PHE A 2 7.145 -3.612 -1.515 1.00 1.00 H new ATOM 0 HD2 PHE A 2 4.132 -2.823 -4.422 1.00 1.00 H new ATOM 0 HE1 PHE A 2 7.127 -5.988 -2.145 1.00 1.00 H new ATOM 0 HE2 PHE A 2 4.114 -5.198 -5.046 1.00 1.00 H new ATOM 0 HZ PHE A 2 5.611 -6.779 -3.911 1.00 1.00 H new ATOM 35 N THR A 3 7.190 -1.089 0.029 1.00 1.00 N ATOM 36 CA THR A 3 8.240 -0.378 0.822 1.00 1.00 C ATOM 37 C THR A 3 9.588 -0.694 0.172 1.00 1.00 C ATOM 38 O THR A 3 9.655 -1.476 -0.750 1.00 1.00 O ATOM 39 CB THR A 3 8.252 -0.874 2.292 1.00 1.00 C ATOM 40 OG1 THR A 3 8.701 -2.217 2.232 1.00 1.00 O ATOM 41 CG2 THR A 3 6.811 -0.967 2.858 1.00 1.00 C ATOM 0 H THR A 3 7.424 -2.054 -0.206 1.00 1.00 H new ATOM 0 HA THR A 3 8.040 0.693 0.830 1.00 1.00 H new ATOM 0 HB THR A 3 8.857 -0.203 2.902 1.00 1.00 H new ATOM 0 HG1 THR A 3 8.263 -2.675 1.485 1.00 1.00 H new ATOM 0 HG21 THR A 3 6.847 -1.317 3.890 1.00 1.00 H new ATOM 0 HG22 THR A 3 6.343 0.017 2.825 1.00 1.00 H new ATOM 0 HG23 THR A 3 6.229 -1.666 2.258 1.00 1.00 H new ATOM 49 N ASN A 4 10.619 -0.079 0.682 1.00 1.00 N ATOM 50 CA ASN A 4 11.983 -0.316 0.124 1.00 1.00 C ATOM 51 C ASN A 4 12.945 -0.666 1.263 1.00 1.00 C ATOM 52 O ASN A 4 14.115 -0.336 1.206 1.00 1.00 O ATOM 53 CB ASN A 4 12.392 0.958 -0.597 1.00 1.00 C ATOM 54 CG ASN A 4 13.514 0.690 -1.617 1.00 1.00 C ATOM 55 OD1 ASN A 4 14.612 0.294 -1.284 1.00 1.00 O ATOM 56 ND2 ASN A 4 13.270 0.894 -2.882 1.00 1.00 N ATOM 0 H ASN A 4 10.577 0.578 1.461 1.00 1.00 H new ATOM 0 HA ASN A 4 12.001 -1.152 -0.576 1.00 1.00 H new ATOM 0 HB2 ASN A 4 11.528 1.383 -1.108 1.00 1.00 H new ATOM 0 HB3 ASN A 4 12.728 1.698 0.130 1.00 1.00 H new ATOM 0 HD21 ASN A 4 13.997 0.721 -3.576 1.00 1.00 H new ATOM 0 HD22 ASN A 4 12.352 1.227 -3.177 1.00 1.00 H new ATOM 63 N VAL A 5 12.435 -1.324 2.273 1.00 1.00 N ATOM 64 CA VAL A 5 13.295 -1.706 3.416 1.00 1.00 C ATOM 65 C VAL A 5 13.317 -3.218 3.558 1.00 1.00 C ATOM 66 O VAL A 5 12.347 -3.890 3.266 1.00 1.00 O ATOM 67 CB VAL A 5 12.742 -1.073 4.675 1.00 1.00 C ATOM 68 CG1 VAL A 5 12.889 0.457 4.614 1.00 1.00 C ATOM 69 CG2 VAL A 5 11.268 -1.441 4.917 1.00 1.00 C ATOM 0 H VAL A 5 11.459 -1.610 2.349 1.00 1.00 H new ATOM 0 HA VAL A 5 14.314 -1.357 3.249 1.00 1.00 H new ATOM 0 HB VAL A 5 13.323 -1.467 5.509 1.00 1.00 H new ATOM 0 HG11 VAL A 5 12.487 0.898 5.526 1.00 1.00 H new ATOM 0 HG12 VAL A 5 13.943 0.718 4.519 1.00 1.00 H new ATOM 0 HG13 VAL A 5 12.341 0.841 3.753 1.00 1.00 H new ATOM 0 HG21 VAL A 5 10.919 -0.962 5.832 1.00 1.00 H new ATOM 0 HG22 VAL A 5 10.665 -1.099 4.076 1.00 1.00 H new ATOM 0 HG23 VAL A 5 11.174 -2.523 5.015 1.00 1.00 H new ATOM 79 N SER A 6 14.445 -3.694 4.014 1.00 1.00 N ATOM 80 CA SER A 6 14.619 -5.160 4.203 1.00 1.00 C ATOM 81 C SER A 6 13.794 -5.682 5.383 1.00 1.00 C ATOM 82 O SER A 6 13.650 -5.001 6.381 1.00 1.00 O ATOM 83 CB SER A 6 16.109 -5.449 4.434 1.00 1.00 C ATOM 84 OG SER A 6 16.188 -6.869 4.508 1.00 1.00 O ATOM 0 H SER A 6 15.255 -3.127 4.264 1.00 1.00 H new ATOM 0 HA SER A 6 14.264 -5.673 3.309 1.00 1.00 H new ATOM 0 HB2 SER A 6 16.720 -5.059 3.620 1.00 1.00 H new ATOM 0 HB3 SER A 6 16.466 -4.983 5.352 1.00 1.00 H new ATOM 0 HG SER A 6 15.522 -7.265 3.908 1.00 1.00 H new ATOM 90 N CYS A 7 13.280 -6.876 5.223 1.00 1.00 N ATOM 91 CA CYS A 7 12.457 -7.505 6.308 1.00 1.00 C ATOM 92 C CYS A 7 12.960 -8.913 6.595 1.00 1.00 C ATOM 93 O CYS A 7 13.659 -9.506 5.797 1.00 1.00 O ATOM 94 CB CYS A 7 10.988 -7.601 5.888 1.00 1.00 C ATOM 95 SG CYS A 7 10.633 -8.358 4.286 1.00 1.00 S ATOM 0 H CYS A 7 13.394 -7.446 4.385 1.00 1.00 H new ATOM 0 HA CYS A 7 12.546 -6.881 7.197 1.00 1.00 H new ATOM 0 HB2 CYS A 7 10.454 -8.165 6.653 1.00 1.00 H new ATOM 0 HB3 CYS A 7 10.571 -6.594 5.885 1.00 1.00 H new ATOM 100 N SER A 8 12.569 -9.385 7.747 1.00 1.00 N ATOM 101 CA SER A 8 12.960 -10.749 8.193 1.00 1.00 C ATOM 102 C SER A 8 11.662 -11.492 8.558 1.00 1.00 C ATOM 103 O SER A 8 11.676 -12.329 9.440 1.00 1.00 O ATOM 104 CB SER A 8 13.912 -10.592 9.405 1.00 1.00 C ATOM 105 OG SER A 8 14.328 -11.912 9.714 1.00 1.00 O ATOM 0 H SER A 8 11.985 -8.873 8.408 1.00 1.00 H new ATOM 0 HA SER A 8 13.484 -11.320 7.426 1.00 1.00 H new ATOM 0 HB2 SER A 8 14.763 -9.957 9.160 1.00 1.00 H new ATOM 0 HB3 SER A 8 13.403 -10.130 10.251 1.00 1.00 H new ATOM 0 HG SER A 8 13.545 -12.500 9.757 1.00 1.00 H new ATOM 111 N ALA A 9 10.601 -11.139 7.850 1.00 1.00 N ATOM 112 CA ALA A 9 9.211 -11.717 8.011 1.00 1.00 C ATOM 113 C ALA A 9 8.129 -10.630 8.007 1.00 1.00 C ATOM 114 O ALA A 9 8.410 -9.456 8.161 1.00 1.00 O ATOM 115 CB ALA A 9 9.020 -12.483 9.351 1.00 1.00 C ATOM 0 H ALA A 9 10.649 -10.427 7.121 1.00 1.00 H new ATOM 0 HA ALA A 9 9.110 -12.392 7.161 1.00 1.00 H new ATOM 0 HB1 ALA A 9 8.004 -12.873 9.406 1.00 1.00 H new ATOM 0 HB2 ALA A 9 9.729 -13.310 9.402 1.00 1.00 H new ATOM 0 HB3 ALA A 9 9.194 -11.804 10.186 1.00 1.00 H new ATOM 121 N SER A 10 6.910 -11.084 7.825 1.00 1.00 N ATOM 122 CA SER A 10 5.717 -10.177 7.796 1.00 1.00 C ATOM 123 C SER A 10 5.661 -9.398 9.111 1.00 1.00 C ATOM 124 O SER A 10 5.271 -8.250 9.144 1.00 1.00 O ATOM 125 CB SER A 10 4.444 -11.027 7.615 1.00 1.00 C ATOM 126 OG SER A 10 4.431 -11.919 8.722 1.00 1.00 O ATOM 0 H SER A 10 6.688 -12.071 7.692 1.00 1.00 H new ATOM 0 HA SER A 10 5.789 -9.473 6.967 1.00 1.00 H new ATOM 0 HB2 SER A 10 3.551 -10.402 7.603 1.00 1.00 H new ATOM 0 HB3 SER A 10 4.465 -11.571 6.671 1.00 1.00 H new ATOM 0 HG SER A 10 3.833 -11.570 9.416 1.00 1.00 H new ATOM 132 N SER A 11 6.052 -10.069 10.162 1.00 1.00 N ATOM 133 CA SER A 11 6.069 -9.464 11.506 1.00 1.00 C ATOM 134 C SER A 11 6.971 -8.229 11.512 1.00 1.00 C ATOM 135 O SER A 11 6.623 -7.195 12.044 1.00 1.00 O ATOM 136 CB SER A 11 6.543 -10.501 12.416 1.00 1.00 C ATOM 137 OG SER A 11 5.531 -11.501 12.470 1.00 1.00 O ATOM 0 H SER A 11 6.367 -11.039 10.133 1.00 1.00 H new ATOM 0 HA SER A 11 5.082 -9.121 11.816 1.00 1.00 H new ATOM 0 HB2 SER A 11 7.484 -10.923 12.063 1.00 1.00 H new ATOM 0 HB3 SER A 11 6.731 -10.088 13.407 1.00 1.00 H new ATOM 0 HG SER A 11 4.650 -11.073 12.503 1.00 1.00 H new ATOM 143 N GLN A 12 8.112 -8.416 10.902 1.00 1.00 N ATOM 144 CA GLN A 12 9.162 -7.362 10.768 1.00 1.00 C ATOM 145 C GLN A 12 8.719 -6.256 9.781 1.00 1.00 C ATOM 146 O GLN A 12 9.421 -5.281 9.594 1.00 1.00 O ATOM 147 CB GLN A 12 10.422 -8.061 10.268 1.00 1.00 C ATOM 148 CG GLN A 12 10.698 -9.340 11.110 1.00 1.00 C ATOM 149 CD GLN A 12 11.422 -9.052 12.431 1.00 1.00 C ATOM 150 OE1 GLN A 12 11.807 -9.960 13.140 1.00 1.00 O ATOM 151 NE2 GLN A 12 11.630 -7.822 12.808 1.00 1.00 N ATOM 0 H GLN A 12 8.370 -9.303 10.470 1.00 1.00 H new ATOM 0 HA GLN A 12 9.340 -6.872 11.725 1.00 1.00 H new ATOM 0 HB2 GLN A 12 10.306 -8.327 9.217 1.00 1.00 H new ATOM 0 HB3 GLN A 12 11.273 -7.383 10.334 1.00 1.00 H new ATOM 0 HG2 GLN A 12 9.752 -9.837 11.323 1.00 1.00 H new ATOM 0 HG3 GLN A 12 11.297 -10.033 10.519 1.00 1.00 H new ATOM 0 HE21 GLN A 12 11.313 -7.049 12.223 1.00 1.00 H new ATOM 0 HE22 GLN A 12 12.110 -7.633 13.688 1.00 1.00 H new ATOM 160 N CYS A 13 7.569 -6.454 9.187 1.00 1.00 N ATOM 161 CA CYS A 13 6.990 -5.490 8.196 1.00 1.00 C ATOM 162 C CYS A 13 5.839 -4.674 8.746 1.00 1.00 C ATOM 163 O CYS A 13 5.721 -3.509 8.450 1.00 1.00 O ATOM 164 CB CYS A 13 6.515 -6.284 7.003 1.00 1.00 C ATOM 165 SG CYS A 13 5.772 -5.409 5.607 1.00 1.00 S ATOM 0 H CYS A 13 6.986 -7.274 9.354 1.00 1.00 H new ATOM 0 HA CYS A 13 7.770 -4.776 7.931 1.00 1.00 H new ATOM 0 HB2 CYS A 13 7.367 -6.847 6.622 1.00 1.00 H new ATOM 0 HB3 CYS A 13 5.786 -7.011 7.361 1.00 1.00 H new ATOM 170 N TRP A 14 5.004 -5.296 9.523 1.00 1.00 N ATOM 171 CA TRP A 14 3.839 -4.603 10.121 1.00 1.00 C ATOM 172 C TRP A 14 4.197 -3.228 10.736 1.00 1.00 C ATOM 173 O TRP A 14 3.513 -2.268 10.444 1.00 1.00 O ATOM 174 CB TRP A 14 3.240 -5.538 11.172 1.00 1.00 C ATOM 175 CG TRP A 14 2.876 -6.908 10.582 1.00 1.00 C ATOM 176 CD1 TRP A 14 2.592 -7.158 9.274 1.00 1.00 C ATOM 177 CD2 TRP A 14 2.781 -8.057 11.278 1.00 1.00 C ATOM 178 NE1 TRP A 14 2.341 -8.451 9.259 1.00 1.00 N ATOM 179 CE2 TRP A 14 2.427 -9.089 10.414 1.00 1.00 C ATOM 180 CE3 TRP A 14 2.970 -8.325 12.635 1.00 1.00 C ATOM 181 CZ2 TRP A 14 2.264 -10.385 10.897 1.00 1.00 C ATOM 182 CZ3 TRP A 14 2.806 -9.622 13.120 1.00 1.00 C ATOM 183 CH2 TRP A 14 2.453 -10.651 12.250 1.00 1.00 C ATOM 0 H TRP A 14 5.084 -6.281 9.774 1.00 1.00 H new ATOM 0 HA TRP A 14 3.117 -4.382 9.335 1.00 1.00 H new ATOM 0 HB2 TRP A 14 3.952 -5.672 11.986 1.00 1.00 H new ATOM 0 HB3 TRP A 14 2.349 -5.079 11.600 1.00 1.00 H new ATOM 0 HD1 TRP A 14 2.576 -6.463 8.447 1.00 1.00 H new ATOM 0 HE1 TRP A 14 2.092 -8.937 8.397 1.00 1.00 H new ATOM 0 HE3 TRP A 14 3.243 -7.527 13.310 1.00 1.00 H new ATOM 0 HZ2 TRP A 14 1.991 -11.183 10.222 1.00 1.00 H new ATOM 0 HZ3 TRP A 14 2.953 -9.829 14.170 1.00 1.00 H new ATOM 0 HH2 TRP A 14 2.326 -11.656 12.626 1.00 1.00 H new ATOM 194 N PRO A 15 5.233 -3.139 11.551 1.00 1.00 N ATOM 195 CA PRO A 15 5.759 -1.835 12.051 1.00 1.00 C ATOM 196 C PRO A 15 6.219 -0.916 10.910 1.00 1.00 C ATOM 197 O PRO A 15 6.056 0.279 10.994 1.00 1.00 O ATOM 198 CB PRO A 15 6.891 -2.225 13.008 1.00 1.00 C ATOM 199 CG PRO A 15 7.370 -3.570 12.429 1.00 1.00 C ATOM 200 CD PRO A 15 6.049 -4.267 12.089 1.00 1.00 C ATOM 0 HA PRO A 15 4.995 -1.245 12.557 1.00 1.00 H new ATOM 0 HB2 PRO A 15 7.688 -1.481 13.018 1.00 1.00 H new ATOM 0 HB3 PRO A 15 6.537 -2.328 14.034 1.00 1.00 H new ATOM 0 HG2 PRO A 15 7.997 -3.433 11.548 1.00 1.00 H new ATOM 0 HG3 PRO A 15 7.956 -4.138 13.151 1.00 1.00 H new ATOM 0 HD2 PRO A 15 6.184 -5.060 11.354 1.00 1.00 H new ATOM 0 HD3 PRO A 15 5.589 -4.721 12.967 1.00 1.00 H new ATOM 208 N VAL A 16 6.775 -1.507 9.879 1.00 1.00 N ATOM 209 CA VAL A 16 7.250 -0.672 8.722 1.00 1.00 C ATOM 210 C VAL A 16 5.985 -0.040 8.123 1.00 1.00 C ATOM 211 O VAL A 16 5.846 1.153 8.083 1.00 1.00 O ATOM 212 CB VAL A 16 7.970 -1.584 7.690 1.00 1.00 C ATOM 213 CG1 VAL A 16 8.354 -0.768 6.449 1.00 1.00 C ATOM 214 CG2 VAL A 16 9.245 -2.177 8.323 1.00 1.00 C ATOM 0 H VAL A 16 6.920 -2.512 9.785 1.00 1.00 H new ATOM 0 HA VAL A 16 7.962 0.097 9.022 1.00 1.00 H new ATOM 0 HB VAL A 16 7.296 -2.390 7.399 1.00 1.00 H new ATOM 0 HG11 VAL A 16 8.858 -1.414 5.730 1.00 1.00 H new ATOM 0 HG12 VAL A 16 7.455 -0.352 5.995 1.00 1.00 H new ATOM 0 HG13 VAL A 16 9.022 0.043 6.739 1.00 1.00 H new ATOM 0 HG21 VAL A 16 9.748 -2.816 7.597 1.00 1.00 H new ATOM 0 HG22 VAL A 16 9.914 -1.369 8.620 1.00 1.00 H new ATOM 0 HG23 VAL A 16 8.976 -2.766 9.200 1.00 1.00 H new ATOM 224 N CYS A 17 5.118 -0.906 7.678 1.00 1.00 N ATOM 225 CA CYS A 17 3.797 -0.564 7.062 1.00 1.00 C ATOM 226 C CYS A 17 3.078 0.458 7.929 1.00 1.00 C ATOM 227 O CYS A 17 2.430 1.365 7.451 1.00 1.00 O ATOM 228 CB CYS A 17 3.023 -1.871 6.972 1.00 1.00 C ATOM 229 SG CYS A 17 1.401 -2.046 6.191 1.00 1.00 S ATOM 0 H CYS A 17 5.285 -1.911 7.720 1.00 1.00 H new ATOM 0 HA CYS A 17 3.903 -0.119 6.073 1.00 1.00 H new ATOM 0 HB2 CYS A 17 3.680 -2.578 6.465 1.00 1.00 H new ATOM 0 HB3 CYS A 17 2.905 -2.224 7.997 1.00 1.00 H new ATOM 234 N LYS A 18 3.227 0.250 9.208 1.00 1.00 N ATOM 235 CA LYS A 18 2.604 1.147 10.209 1.00 1.00 C ATOM 236 C LYS A 18 3.256 2.522 10.199 1.00 1.00 C ATOM 237 O LYS A 18 2.577 3.524 10.308 1.00 1.00 O ATOM 238 CB LYS A 18 2.734 0.432 11.558 1.00 1.00 C ATOM 239 CG LYS A 18 2.165 1.261 12.708 1.00 1.00 C ATOM 240 CD LYS A 18 0.643 1.379 12.526 1.00 1.00 C ATOM 241 CE LYS A 18 0.123 2.457 13.443 1.00 1.00 C ATOM 242 NZ LYS A 18 0.316 2.084 14.872 1.00 1.00 N ATOM 0 H LYS A 18 3.766 -0.520 9.604 1.00 1.00 H new ATOM 0 HA LYS A 18 1.554 1.337 9.986 1.00 1.00 H new ATOM 0 HB2 LYS A 18 2.215 -0.525 11.511 1.00 1.00 H new ATOM 0 HB3 LYS A 18 3.784 0.216 11.753 1.00 1.00 H new ATOM 0 HG2 LYS A 18 2.396 0.790 13.663 1.00 1.00 H new ATOM 0 HG3 LYS A 18 2.622 2.251 12.722 1.00 1.00 H new ATOM 0 HD2 LYS A 18 0.405 1.619 11.490 1.00 1.00 H new ATOM 0 HD3 LYS A 18 0.162 0.428 12.752 1.00 1.00 H new ATOM 0 HE2 LYS A 18 0.638 3.395 13.236 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -0.936 2.625 13.248 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -0.211 2.745 15.478 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 -0.034 1.117 15.029 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 1.328 2.129 15.109 1.00 1.00 H new ATOM 256 N LYS A 19 4.553 2.535 10.068 1.00 1.00 N ATOM 257 CA LYS A 19 5.277 3.837 10.041 1.00 1.00 C ATOM 258 C LYS A 19 4.966 4.581 8.726 1.00 1.00 C ATOM 259 O LYS A 19 4.708 5.768 8.725 1.00 1.00 O ATOM 260 CB LYS A 19 6.791 3.547 10.165 1.00 1.00 C ATOM 261 CG LYS A 19 7.628 4.858 10.213 1.00 1.00 C ATOM 262 CD LYS A 19 7.277 5.783 11.419 1.00 1.00 C ATOM 263 CE LYS A 19 7.612 5.132 12.784 1.00 1.00 C ATOM 264 NZ LYS A 19 6.656 4.037 13.119 1.00 1.00 N ATOM 0 H LYS A 19 5.141 1.706 9.979 1.00 1.00 H new ATOM 0 HA LYS A 19 4.958 4.472 10.868 1.00 1.00 H new ATOM 0 HB2 LYS A 19 6.977 2.964 11.067 1.00 1.00 H new ATOM 0 HB3 LYS A 19 7.115 2.939 9.320 1.00 1.00 H new ATOM 0 HG2 LYS A 19 8.686 4.601 10.260 1.00 1.00 H new ATOM 0 HG3 LYS A 19 7.475 5.411 9.286 1.00 1.00 H new ATOM 0 HD2 LYS A 19 7.823 6.721 11.324 1.00 1.00 H new ATOM 0 HD3 LYS A 19 6.215 6.028 11.388 1.00 1.00 H new ATOM 0 HE2 LYS A 19 8.627 4.735 12.759 1.00 1.00 H new ATOM 0 HE3 LYS A 19 7.586 5.891 13.566 1.00 1.00 H new ATOM 0 HZ1 LYS A 19 6.372 4.117 14.116 1.00 1.00 H new ATOM 0 HZ2 LYS A 19 5.815 4.113 12.512 1.00 1.00 H new ATOM 0 HZ3 LYS A 19 7.114 3.116 12.963 1.00 1.00 H new ATOM 278 N LEU A 20 5.002 3.841 7.646 1.00 1.00 N ATOM 279 CA LEU A 20 4.744 4.359 6.285 1.00 1.00 C ATOM 280 C LEU A 20 3.327 4.764 5.880 1.00 1.00 C ATOM 281 O LEU A 20 3.130 5.852 5.372 1.00 1.00 O ATOM 282 CB LEU A 20 5.268 3.290 5.335 1.00 1.00 C ATOM 283 CG LEU A 20 6.777 3.004 5.542 1.00 1.00 C ATOM 284 CD1 LEU A 20 7.178 1.895 4.564 1.00 1.00 C ATOM 285 CD2 LEU A 20 7.633 4.259 5.268 1.00 1.00 C ATOM 0 H LEU A 20 5.213 2.843 7.666 1.00 1.00 H new ATOM 0 HA LEU A 20 5.246 5.326 6.246 1.00 1.00 H new ATOM 0 HB2 LEU A 20 4.703 2.369 5.481 1.00 1.00 H new ATOM 0 HB3 LEU A 20 5.099 3.608 4.306 1.00 1.00 H new ATOM 0 HG LEU A 20 6.949 2.706 6.576 1.00 1.00 H new ATOM 0 HD11 LEU A 20 8.238 1.669 4.684 1.00 1.00 H new ATOM 0 HD12 LEU A 20 6.591 1.000 4.768 1.00 1.00 H new ATOM 0 HD13 LEU A 20 6.991 2.226 3.542 1.00 1.00 H new ATOM 0 HD21 LEU A 20 8.686 4.022 5.423 1.00 1.00 H new ATOM 0 HD22 LEU A 20 7.482 4.585 4.239 1.00 1.00 H new ATOM 0 HD23 LEU A 20 7.337 5.057 5.949 1.00 1.00 H new ATOM 297 N PHE A 21 2.381 3.892 6.110 1.00 1.00 N ATOM 298 CA PHE A 21 0.980 4.140 5.758 1.00 1.00 C ATOM 299 C PHE A 21 0.146 4.472 6.987 1.00 1.00 C ATOM 300 O PHE A 21 -0.643 5.391 6.970 1.00 1.00 O ATOM 301 CB PHE A 21 0.558 2.867 5.066 1.00 1.00 C ATOM 302 CG PHE A 21 1.522 2.558 3.893 1.00 1.00 C ATOM 303 CD1 PHE A 21 2.672 1.829 4.111 1.00 1.00 C ATOM 304 CD2 PHE A 21 1.260 3.031 2.623 1.00 1.00 C ATOM 305 CE1 PHE A 21 3.554 1.575 3.086 1.00 1.00 C ATOM 306 CE2 PHE A 21 2.143 2.778 1.594 1.00 1.00 C ATOM 307 CZ PHE A 21 3.290 2.051 1.827 1.00 1.00 C ATOM 0 H PHE A 21 2.545 2.985 6.546 1.00 1.00 H new ATOM 0 HA PHE A 21 0.840 5.008 5.114 1.00 1.00 H new ATOM 0 HB2 PHE A 21 0.559 2.040 5.776 1.00 1.00 H new ATOM 0 HB3 PHE A 21 -0.462 2.966 4.693 1.00 1.00 H new ATOM 0 HD1 PHE A 21 2.883 1.452 5.101 1.00 1.00 H new ATOM 0 HD2 PHE A 21 0.362 3.600 2.435 1.00 1.00 H new ATOM 0 HE1 PHE A 21 4.451 1.003 3.272 1.00 1.00 H new ATOM 0 HE2 PHE A 21 1.935 3.151 0.602 1.00 1.00 H new ATOM 0 HZ PHE A 21 3.980 1.856 1.019 1.00 1.00 H new ATOM 317 N GLY A 22 0.370 3.698 8.012 1.00 1.00 N ATOM 318 CA GLY A 22 -0.352 3.880 9.298 1.00 1.00 C ATOM 319 C GLY A 22 -1.045 2.581 9.697 1.00 1.00 C ATOM 320 O GLY A 22 -1.924 2.613 10.535 1.00 1.00 O ATOM 0 H GLY A 22 1.040 2.929 8.010 1.00 1.00 H new ATOM 0 HA2 GLY A 22 0.347 4.183 10.077 1.00 1.00 H new ATOM 0 HA3 GLY A 22 -1.087 4.679 9.202 1.00 1.00 H new ATOM 324 N THR A 23 -0.641 1.483 9.095 1.00 1.00 N ATOM 325 CA THR A 23 -1.291 0.174 9.460 1.00 1.00 C ATOM 326 C THR A 23 -0.283 -0.903 9.827 1.00 1.00 C ATOM 327 O THR A 23 0.863 -0.863 9.458 1.00 1.00 O ATOM 328 CB THR A 23 -2.162 -0.313 8.282 1.00 1.00 C ATOM 329 OG1 THR A 23 -2.695 -1.566 8.700 1.00 1.00 O ATOM 330 CG2 THR A 23 -1.352 -0.623 7.013 1.00 1.00 C ATOM 0 H THR A 23 0.090 1.433 8.386 1.00 1.00 H new ATOM 0 HA THR A 23 -1.904 0.353 10.343 1.00 1.00 H new ATOM 0 HB THR A 23 -2.889 0.464 8.048 1.00 1.00 H new ATOM 0 HG1 THR A 23 -3.487 -1.780 8.164 1.00 1.00 H new ATOM 0 HG21 THR A 23 -2.025 -0.960 6.225 1.00 1.00 H new ATOM 0 HG22 THR A 23 -0.831 0.277 6.685 1.00 1.00 H new ATOM 0 HG23 THR A 23 -0.624 -1.406 7.228 1.00 1.00 H new ATOM 338 N TYR A 24 -0.795 -1.865 10.544 1.00 1.00 N ATOM 339 CA TYR A 24 0.039 -3.011 11.007 1.00 1.00 C ATOM 340 C TYR A 24 -0.324 -4.272 10.203 1.00 1.00 C ATOM 341 O TYR A 24 -0.220 -5.386 10.685 1.00 1.00 O ATOM 342 CB TYR A 24 -0.221 -3.192 12.527 1.00 1.00 C ATOM 343 CG TYR A 24 1.094 -3.350 13.298 1.00 1.00 C ATOM 344 CD1 TYR A 24 1.884 -2.247 13.544 1.00 1.00 C ATOM 345 CD2 TYR A 24 1.521 -4.584 13.750 1.00 1.00 C ATOM 346 CE1 TYR A 24 3.074 -2.365 14.224 1.00 1.00 C ATOM 347 CE2 TYR A 24 2.714 -4.704 14.432 1.00 1.00 C ATOM 348 CZ TYR A 24 3.497 -3.595 14.672 1.00 1.00 C ATOM 349 OH TYR A 24 4.694 -3.720 15.350 1.00 1.00 O ATOM 0 H TYR A 24 -1.772 -1.906 10.833 1.00 1.00 H new ATOM 0 HA TYR A 24 1.101 -2.826 10.846 1.00 1.00 H new ATOM 0 HB2 TYR A 24 -0.769 -2.331 12.910 1.00 1.00 H new ATOM 0 HB3 TYR A 24 -0.849 -4.068 12.690 1.00 1.00 H new ATOM 0 HD1 TYR A 24 1.564 -1.276 13.198 1.00 1.00 H new ATOM 0 HD2 TYR A 24 0.917 -5.460 13.568 1.00 1.00 H new ATOM 0 HE1 TYR A 24 3.678 -1.489 14.407 1.00 1.00 H new ATOM 0 HE2 TYR A 24 3.037 -5.674 14.781 1.00 1.00 H new ATOM 0 HH TYR A 24 4.835 -4.659 15.594 1.00 1.00 H new ATOM 359 N ARG A 25 -0.746 -4.034 8.986 1.00 1.00 N ATOM 360 CA ARG A 25 -1.154 -5.094 8.043 1.00 1.00 C ATOM 361 C ARG A 25 -0.303 -4.954 6.763 1.00 1.00 C ATOM 362 O ARG A 25 -0.629 -4.206 5.862 1.00 1.00 O ATOM 363 CB ARG A 25 -2.682 -4.890 7.832 1.00 1.00 C ATOM 364 CG ARG A 25 -3.143 -5.601 6.581 1.00 1.00 C ATOM 365 CD ARG A 25 -4.671 -5.717 6.541 1.00 1.00 C ATOM 366 NE ARG A 25 -5.035 -6.357 5.240 1.00 1.00 N ATOM 367 CZ ARG A 25 -5.649 -7.510 5.227 1.00 1.00 C ATOM 368 NH1 ARG A 25 -6.952 -7.532 5.283 1.00 1.00 N ATOM 369 NH2 ARG A 25 -4.935 -8.599 5.158 1.00 1.00 N ATOM 0 H ARG A 25 -0.824 -3.093 8.599 1.00 1.00 H new ATOM 0 HA ARG A 25 -0.987 -6.112 8.396 1.00 1.00 H new ATOM 0 HB2 ARG A 25 -3.228 -5.270 8.695 1.00 1.00 H new ATOM 0 HB3 ARG A 25 -2.906 -3.826 7.756 1.00 1.00 H new ATOM 0 HG2 ARG A 25 -2.794 -5.059 5.702 1.00 1.00 H new ATOM 0 HG3 ARG A 25 -2.699 -6.596 6.540 1.00 1.00 H new ATOM 0 HD2 ARG A 25 -5.033 -6.315 7.378 1.00 1.00 H new ATOM 0 HD3 ARG A 25 -5.133 -4.734 6.628 1.00 1.00 H new ATOM 0 HE ARG A 25 -4.804 -5.893 4.362 1.00 1.00 H new ATOM 0 HH11 ARG A 25 -7.475 -6.658 5.336 1.00 1.00 H new ATOM 0 HH12 ARG A 25 -7.448 -8.423 5.274 1.00 1.00 H new ATOM 0 HH21 ARG A 25 -3.918 -8.540 5.115 1.00 1.00 H new ATOM 0 HH22 ARG A 25 -5.394 -9.510 5.147 1.00 1.00 H new ATOM 383 N GLY A 26 0.781 -5.679 6.752 1.00 1.00 N ATOM 384 CA GLY A 26 1.732 -5.686 5.609 1.00 1.00 C ATOM 385 C GLY A 26 2.392 -7.070 5.541 1.00 1.00 C ATOM 386 O GLY A 26 2.245 -7.869 6.445 1.00 1.00 O ATOM 0 H GLY A 26 1.055 -6.291 7.521 1.00 1.00 H new ATOM 0 HA2 GLY A 26 1.209 -5.469 4.678 1.00 1.00 H new ATOM 0 HA3 GLY A 26 2.487 -4.911 5.738 1.00 1.00 H new ATOM 390 N LYS A 27 3.099 -7.318 4.469 1.00 1.00 N ATOM 391 CA LYS A 27 3.797 -8.641 4.296 1.00 1.00 C ATOM 392 C LYS A 27 5.262 -8.474 3.890 1.00 1.00 C ATOM 393 O LYS A 27 5.674 -7.421 3.450 1.00 1.00 O ATOM 394 CB LYS A 27 3.094 -9.483 3.210 1.00 1.00 C ATOM 395 CG LYS A 27 1.671 -9.903 3.640 1.00 1.00 C ATOM 396 CD LYS A 27 1.638 -10.772 4.921 1.00 1.00 C ATOM 397 CE LYS A 27 2.415 -12.086 4.723 1.00 1.00 C ATOM 398 NZ LYS A 27 2.321 -12.916 5.959 1.00 1.00 N ATOM 0 H LYS A 27 3.227 -6.662 3.699 1.00 1.00 H new ATOM 0 HA LYS A 27 3.753 -9.142 5.263 1.00 1.00 H new ATOM 0 HB2 LYS A 27 3.040 -8.910 2.285 1.00 1.00 H new ATOM 0 HB3 LYS A 27 3.687 -10.373 2.999 1.00 1.00 H new ATOM 0 HG2 LYS A 27 1.072 -9.008 3.804 1.00 1.00 H new ATOM 0 HG3 LYS A 27 1.203 -10.455 2.825 1.00 1.00 H new ATOM 0 HD2 LYS A 27 2.068 -10.214 5.753 1.00 1.00 H new ATOM 0 HD3 LYS A 27 0.604 -10.994 5.186 1.00 1.00 H new ATOM 0 HE2 LYS A 27 2.010 -12.635 3.873 1.00 1.00 H new ATOM 0 HE3 LYS A 27 3.459 -11.872 4.496 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 3.193 -13.471 6.072 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 2.196 -12.296 6.785 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 1.508 -13.560 5.884 1.00 1.00 H new ATOM 412 N CYS A 28 5.997 -9.544 4.056 1.00 1.00 N ATOM 413 CA CYS A 28 7.445 -9.573 3.709 1.00 1.00 C ATOM 414 C CYS A 28 7.686 -10.544 2.556 1.00 1.00 C ATOM 415 O CYS A 28 7.493 -11.737 2.693 1.00 1.00 O ATOM 416 CB CYS A 28 8.211 -10.020 4.921 1.00 1.00 C ATOM 417 SG CYS A 28 10.003 -10.220 4.743 1.00 1.00 S ATOM 0 H CYS A 28 5.639 -10.423 4.429 1.00 1.00 H new ATOM 0 HA CYS A 28 7.775 -8.581 3.400 1.00 1.00 H new ATOM 0 HB2 CYS A 28 8.029 -9.300 5.719 1.00 1.00 H new ATOM 0 HB3 CYS A 28 7.796 -10.973 5.250 1.00 1.00 H new ATOM 422 N MET A 29 8.094 -9.984 1.450 1.00 1.00 N ATOM 423 CA MET A 29 8.376 -10.799 0.231 1.00 1.00 C ATOM 424 C MET A 29 9.653 -10.252 -0.375 1.00 1.00 C ATOM 425 O MET A 29 9.912 -9.067 -0.288 1.00 1.00 O ATOM 426 CB MET A 29 7.190 -10.690 -0.747 1.00 1.00 C ATOM 427 CG MET A 29 6.839 -9.235 -1.065 1.00 1.00 C ATOM 428 SD MET A 29 5.512 -8.993 -2.271 1.00 1.00 S ATOM 429 CE MET A 29 6.486 -9.294 -3.768 1.00 1.00 C ATOM 0 H MET A 29 8.246 -8.982 1.337 1.00 1.00 H new ATOM 0 HA MET A 29 8.501 -11.856 0.467 1.00 1.00 H new ATOM 0 HB2 MET A 29 7.433 -11.214 -1.671 1.00 1.00 H new ATOM 0 HB3 MET A 29 6.320 -11.187 -0.318 1.00 1.00 H new ATOM 0 HG2 MET A 29 6.557 -8.738 -0.137 1.00 1.00 H new ATOM 0 HG3 MET A 29 7.735 -8.737 -1.434 1.00 1.00 H new ATOM 0 HE1 MET A 29 5.860 -9.140 -4.647 1.00 1.00 H new ATOM 0 HE2 MET A 29 7.329 -8.604 -3.798 1.00 1.00 H new ATOM 0 HE3 MET A 29 6.856 -10.319 -3.761 1.00 1.00 H new ATOM 439 N ASN A 30 10.399 -11.131 -0.993 1.00 1.00 N ATOM 440 CA ASN A 30 11.703 -10.751 -1.640 1.00 1.00 C ATOM 441 C ASN A 30 12.487 -9.912 -0.604 1.00 1.00 C ATOM 442 O ASN A 30 13.014 -8.855 -0.894 1.00 1.00 O ATOM 443 CB ASN A 30 11.412 -9.920 -2.921 1.00 1.00 C ATOM 444 CG ASN A 30 10.535 -10.731 -3.886 1.00 1.00 C ATOM 445 OD1 ASN A 30 9.402 -11.062 -3.593 1.00 1.00 O ATOM 446 ND2 ASN A 30 11.021 -11.071 -5.047 1.00 1.00 N ATOM 0 H ASN A 30 10.159 -12.118 -1.081 1.00 1.00 H new ATOM 0 HA ASN A 30 12.283 -11.626 -1.933 1.00 1.00 H new ATOM 0 HB2 ASN A 30 10.910 -8.990 -2.655 1.00 1.00 H new ATOM 0 HB3 ASN A 30 12.348 -9.648 -3.409 1.00 1.00 H new ATOM 0 HD21 ASN A 30 10.452 -11.610 -5.700 1.00 1.00 H new ATOM 0 HD22 ASN A 30 11.970 -10.798 -5.302 1.00 1.00 H new ATOM 453 N SER A 31 12.512 -10.467 0.578 1.00 1.00 N ATOM 454 CA SER A 31 13.193 -9.872 1.777 1.00 1.00 C ATOM 455 C SER A 31 12.962 -8.351 1.903 1.00 1.00 C ATOM 456 O SER A 31 13.796 -7.633 2.419 1.00 1.00 O ATOM 457 CB SER A 31 14.706 -10.176 1.675 1.00 1.00 C ATOM 458 OG SER A 31 14.793 -11.595 1.640 1.00 1.00 O ATOM 0 H SER A 31 12.062 -11.361 0.775 1.00 1.00 H new ATOM 0 HA SER A 31 12.764 -10.321 2.673 1.00 1.00 H new ATOM 0 HB2 SER A 31 15.139 -9.732 0.779 1.00 1.00 H new ATOM 0 HB3 SER A 31 15.249 -9.768 2.527 1.00 1.00 H new ATOM 0 HG SER A 31 15.733 -11.864 1.573 1.00 1.00 H new ATOM 464 N LYS A 32 11.816 -7.927 1.430 1.00 1.00 N ATOM 465 CA LYS A 32 11.410 -6.488 1.457 1.00 1.00 C ATOM 466 C LYS A 32 9.982 -6.408 1.983 1.00 1.00 C ATOM 467 O LYS A 32 9.158 -7.241 1.646 1.00 1.00 O ATOM 468 CB LYS A 32 11.469 -5.892 0.032 1.00 1.00 C ATOM 469 CG LYS A 32 12.923 -5.601 -0.414 1.00 1.00 C ATOM 470 CD LYS A 32 13.508 -4.453 0.430 1.00 1.00 C ATOM 471 CE LYS A 32 14.877 -4.022 -0.096 1.00 1.00 C ATOM 472 NZ LYS A 32 15.405 -2.909 0.736 1.00 1.00 N ATOM 0 H LYS A 32 11.120 -8.544 1.011 1.00 1.00 H new ATOM 0 HA LYS A 32 12.086 -5.923 2.098 1.00 1.00 H new ATOM 0 HB2 LYS A 32 11.006 -6.585 -0.670 1.00 1.00 H new ATOM 0 HB3 LYS A 32 10.888 -4.970 0.000 1.00 1.00 H new ATOM 0 HG2 LYS A 32 13.534 -6.496 -0.300 1.00 1.00 H new ATOM 0 HG3 LYS A 32 12.942 -5.334 -1.471 1.00 1.00 H new ATOM 0 HD2 LYS A 32 12.826 -3.603 0.415 1.00 1.00 H new ATOM 0 HD3 LYS A 32 13.598 -4.771 1.469 1.00 1.00 H new ATOM 0 HE2 LYS A 32 15.568 -4.865 -0.074 1.00 1.00 H new ATOM 0 HE3 LYS A 32 14.795 -3.705 -1.135 1.00 1.00 H new ATOM 0 HZ1 LYS A 32 16.409 -2.754 0.511 1.00 1.00 H new ATOM 0 HZ2 LYS A 32 14.867 -2.041 0.537 1.00 1.00 H new ATOM 0 HZ3 LYS A 32 15.309 -3.152 1.743 1.00 1.00 H new ATOM 486 N CYS A 33 9.722 -5.412 2.795 1.00 1.00 N ATOM 487 CA CYS A 33 8.341 -5.280 3.346 1.00 1.00 C ATOM 488 C CYS A 33 7.333 -4.818 2.286 1.00 1.00 C ATOM 489 O CYS A 33 7.691 -4.333 1.230 1.00 1.00 O ATOM 490 CB CYS A 33 8.405 -4.298 4.532 1.00 1.00 C ATOM 491 SG CYS A 33 6.869 -3.741 5.306 1.00 1.00 S ATOM 0 H CYS A 33 10.390 -4.701 3.094 1.00 1.00 H new ATOM 0 HA CYS A 33 7.986 -6.255 3.679 1.00 1.00 H new ATOM 0 HB2 CYS A 33 9.013 -4.762 5.309 1.00 1.00 H new ATOM 0 HB3 CYS A 33 8.941 -3.411 4.194 1.00 1.00 H new ATOM 496 N ARG A 34 6.087 -5.005 2.617 1.00 1.00 N ATOM 497 CA ARG A 34 4.960 -4.618 1.744 1.00 1.00 C ATOM 498 C ARG A 34 3.830 -4.203 2.682 1.00 1.00 C ATOM 499 O ARG A 34 3.732 -4.689 3.793 1.00 1.00 O ATOM 500 CB ARG A 34 4.580 -5.820 0.926 1.00 1.00 C ATOM 501 CG ARG A 34 3.554 -5.472 -0.133 1.00 1.00 C ATOM 502 CD ARG A 34 3.390 -6.680 -1.072 1.00 1.00 C ATOM 503 NE ARG A 34 3.036 -7.885 -0.256 1.00 1.00 N ATOM 504 CZ ARG A 34 1.976 -8.606 -0.510 1.00 1.00 C ATOM 505 NH1 ARG A 34 0.920 -8.064 -1.053 1.00 1.00 N ATOM 506 NH2 ARG A 34 2.010 -9.875 -0.205 1.00 1.00 N ATOM 0 H ARG A 34 5.799 -5.430 3.498 1.00 1.00 H new ATOM 0 HA ARG A 34 5.198 -3.802 1.061 1.00 1.00 H new ATOM 0 HB2 ARG A 34 5.469 -6.233 0.450 1.00 1.00 H new ATOM 0 HB3 ARG A 34 4.180 -6.595 1.580 1.00 1.00 H new ATOM 0 HG2 ARG A 34 2.600 -5.222 0.332 1.00 1.00 H new ATOM 0 HG3 ARG A 34 3.874 -4.595 -0.696 1.00 1.00 H new ATOM 0 HD2 ARG A 34 2.611 -6.482 -1.809 1.00 1.00 H new ATOM 0 HD3 ARG A 34 4.313 -6.856 -1.624 1.00 1.00 H new ATOM 0 HE ARG A 34 3.640 -8.151 0.521 1.00 1.00 H new ATOM 0 HH11 ARG A 34 0.918 -7.070 -1.283 1.00 1.00 H new ATOM 0 HH12 ARG A 34 0.097 -8.634 -1.248 1.00 1.00 H new ATOM 0 HH21 ARG A 34 2.847 -10.275 0.218 1.00 1.00 H new ATOM 0 HH22 ARG A 34 1.199 -10.466 -0.390 1.00 1.00 H new ATOM 520 N CYS A 35 3.016 -3.322 2.188 1.00 1.00 N ATOM 521 CA CYS A 35 1.851 -2.803 2.975 1.00 1.00 C ATOM 522 C CYS A 35 0.587 -2.960 2.121 1.00 1.00 C ATOM 523 O CYS A 35 0.663 -3.363 0.976 1.00 1.00 O ATOM 524 CB CYS A 35 2.098 -1.304 3.329 1.00 1.00 C ATOM 525 SG CYS A 35 1.214 -0.635 4.761 1.00 1.00 S ATOM 0 H CYS A 35 3.104 -2.926 1.252 1.00 1.00 H new ATOM 0 HA CYS A 35 1.730 -3.360 3.904 1.00 1.00 H new ATOM 0 HB2 CYS A 35 3.166 -1.168 3.498 1.00 1.00 H new ATOM 0 HB3 CYS A 35 1.834 -0.703 2.458 1.00 1.00 H new ATOM 530 N TYR A 36 -0.533 -2.647 2.700 1.00 1.00 N ATOM 531 CA TYR A 36 -1.827 -2.761 1.970 1.00 1.00 C ATOM 532 C TYR A 36 -2.593 -1.433 1.947 1.00 1.00 C ATOM 533 O TYR A 36 -2.863 -0.929 0.874 1.00 1.00 O ATOM 534 CB TYR A 36 -2.634 -3.866 2.657 1.00 1.00 C ATOM 535 CG TYR A 36 -1.967 -5.225 2.369 1.00 1.00 C ATOM 536 CD1 TYR A 36 -1.842 -5.683 1.071 1.00 1.00 C ATOM 537 CD2 TYR A 36 -1.479 -6.014 3.392 1.00 1.00 C ATOM 538 CE1 TYR A 36 -1.243 -6.895 0.809 1.00 1.00 C ATOM 539 CE2 TYR A 36 -0.884 -7.224 3.131 1.00 1.00 C ATOM 540 CZ TYR A 36 -0.759 -7.676 1.837 1.00 1.00 C ATOM 541 OH TYR A 36 -0.169 -8.890 1.556 1.00 1.00 O ATOM 0 H TYR A 36 -0.611 -2.312 3.660 1.00 1.00 H new ATOM 0 HA TYR A 36 -1.648 -3.011 0.924 1.00 1.00 H new ATOM 0 HB2 TYR A 36 -2.678 -3.688 3.731 1.00 1.00 H new ATOM 0 HB3 TYR A 36 -3.661 -3.865 2.292 1.00 1.00 H new ATOM 0 HD1 TYR A 36 -2.218 -5.085 0.254 1.00 1.00 H new ATOM 0 HD2 TYR A 36 -1.567 -5.674 4.413 1.00 1.00 H new ATOM 0 HE1 TYR A 36 -1.151 -7.237 -0.211 1.00 1.00 H new ATOM 0 HE2 TYR A 36 -0.511 -7.825 3.947 1.00 1.00 H new ATOM 0 HH TYR A 36 -0.568 -9.268 0.745 1.00 1.00 H new