USER MOD reduce.3.24.130724 H: found=0, std=0, add=431, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 432 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 18 TYR OH : rot 180:sc= 0.288 USER MOD Set 1.2: A 53 THR OG1 : rot -108:sc= 2.04 USER MOD Set 2.1: A 14 GLN : amide:sc= 0.554! C(o=1.3!,f=-3!) USER MOD Set 2.2: A 63 TYR OH : rot 180:sc= 0.716 USER MOD Single : A 12 TYR OH : rot 174:sc= 0.144 USER MOD Single : A 15 SER OG : rot -103:sc= -1.57! USER MOD Single : A 19 THR OG1 : rot -110:sc= -0.571 USER MOD Single : A 22 HIS : no HD1:sc= -0.548 X(o=-0.55,f=-0.16) USER MOD Single : A 23 ASN : amide:sc= -3 K(o=-3,f=-12!) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 180:sc= -0.079 USER MOD Single : A 35 TYR OH : rot 130:sc= -1.98 USER MOD Single : A 36 THR OG1 : rot 62:sc= -0.153 USER MOD Single : A 37 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 39 GLN : amide:sc= -0.773 K(o=-0.77,f=-0.078) USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 65 THR OG1 : rot -48:sc= 0.172 USER MOD Single : A 68 HIS : no HD1:sc=-0.00917 X(o=-0.0092,f=-0.00012) USER MOD Single : A 69 THR OG1 : rot 180:sc= 0.0764 USER MOD ----------------------------------------------------------------- ATOM 45 N PRO A 5 4.385 6.899 7.568 1.00 10.00 N ATOM 46 CA PRO A 5 4.214 5.460 7.427 1.00 10.00 C ATOM 47 C PRO A 5 5.191 4.867 6.422 1.00 10.00 C ATOM 48 O PRO A 5 5.251 5.317 5.280 1.00 10.00 O ATOM 49 CB PRO A 5 2.770 5.292 6.947 1.00 10.00 C ATOM 50 CG PRO A 5 2.314 6.627 6.453 1.00 10.00 C ATOM 51 CD PRO A 5 3.351 7.654 6.837 1.00 10.00 C ATOM 0 HA PRO A 5 4.410 4.938 8.363 1.00 10.00 H new ATOM 0 HB2 PRO A 5 2.712 4.547 6.153 1.00 10.00 H new ATOM 0 HB3 PRO A 5 2.132 4.943 7.759 1.00 10.00 H new ATOM 0 HG2 PRO A 5 2.182 6.607 5.371 1.00 10.00 H new ATOM 0 HG3 PRO A 5 1.347 6.883 6.887 1.00 10.00 H new ATOM 0 HD2 PRO A 5 3.768 8.142 5.956 1.00 10.00 H new ATOM 0 HD3 PRO A 5 2.919 8.437 7.461 1.00 10.00 H new ATOM 59 N VAL A 6 5.951 3.860 6.886 1.00 10.00 N ATOM 60 CA VAL A 6 6.966 3.132 6.094 1.00 10.00 C ATOM 61 C VAL A 6 7.822 4.018 5.183 1.00 10.00 C ATOM 62 O VAL A 6 7.361 4.529 4.162 1.00 10.00 O ATOM 63 CB VAL A 6 6.385 1.949 5.261 1.00 10.00 C ATOM 64 CG1 VAL A 6 4.975 2.208 4.782 1.00 10.00 C ATOM 65 CG2 VAL A 6 7.283 1.614 4.080 1.00 10.00 C ATOM 0 H VAL A 6 5.877 3.519 7.845 1.00 10.00 H new ATOM 0 HA VAL A 6 7.618 2.726 6.867 1.00 10.00 H new ATOM 0 HB VAL A 6 6.349 1.093 5.935 1.00 10.00 H new ATOM 0 HG11 VAL A 6 4.623 1.351 4.208 1.00 10.00 H new ATOM 0 HG12 VAL A 6 4.322 2.363 5.641 1.00 10.00 H new ATOM 0 HG13 VAL A 6 4.962 3.097 4.151 1.00 10.00 H new ATOM 0 HG21 VAL A 6 6.852 0.785 3.518 1.00 10.00 H new ATOM 0 HG22 VAL A 6 7.371 2.485 3.431 1.00 10.00 H new ATOM 0 HG23 VAL A 6 8.271 1.331 4.443 1.00 10.00 H new ATOM 75 N ALA A 7 9.072 4.215 5.590 1.00 10.00 N ATOM 76 CA ALA A 7 10.123 4.744 4.708 1.00 10.00 C ATOM 77 C ALA A 7 9.968 6.235 4.426 1.00 10.00 C ATOM 78 O ALA A 7 10.915 6.881 3.978 1.00 10.00 O ATOM 79 CB ALA A 7 10.202 3.939 3.408 1.00 10.00 C ATOM 0 H ALA A 7 9.391 4.015 6.538 1.00 10.00 H new ATOM 0 HA ALA A 7 11.066 4.631 5.243 1.00 10.00 H new ATOM 0 HB1 ALA A 7 10.987 4.350 2.773 1.00 10.00 H new ATOM 0 HB2 ALA A 7 10.429 2.898 3.638 1.00 10.00 H new ATOM 0 HB3 ALA A 7 9.246 3.995 2.887 1.00 10.00 H new ATOM 85 N GLU A 8 8.762 6.750 4.653 1.00 10.00 N ATOM 86 CA GLU A 8 8.451 8.184 4.552 1.00 10.00 C ATOM 87 C GLU A 8 8.300 8.636 3.102 1.00 10.00 C ATOM 88 O GLU A 8 7.415 9.418 2.779 1.00 10.00 O ATOM 89 CB GLU A 8 9.508 9.040 5.252 1.00 10.00 C ATOM 90 CG GLU A 8 9.633 8.776 6.733 1.00 10.00 C ATOM 91 CD GLU A 8 10.765 9.560 7.361 1.00 10.00 C ATOM 92 OE1 GLU A 8 10.551 10.743 7.701 1.00 10.00 O ATOM 93 OE2 GLU A 8 11.868 9.004 7.531 1.00 10.00 O ATOM 0 H GLU A 8 7.958 6.180 4.916 1.00 10.00 H new ATOM 0 HA GLU A 8 7.495 8.326 5.056 1.00 10.00 H new ATOM 0 HB2 GLU A 8 10.474 8.863 4.780 1.00 10.00 H new ATOM 0 HB3 GLU A 8 9.267 10.092 5.100 1.00 10.00 H new ATOM 0 HG2 GLU A 8 8.696 9.035 7.227 1.00 10.00 H new ATOM 0 HG3 GLU A 8 9.796 7.711 6.898 1.00 10.00 H new ATOM 100 N CYS A 9 9.157 8.127 2.232 1.00 10.00 N ATOM 101 CA CYS A 9 9.176 8.554 0.839 1.00 10.00 C ATOM 102 C CYS A 9 8.047 7.918 0.036 1.00 10.00 C ATOM 103 O CYS A 9 7.779 8.324 -1.093 1.00 10.00 O ATOM 104 CB CYS A 9 10.494 8.182 0.173 1.00 10.00 C ATOM 105 SG CYS A 9 11.996 8.808 0.976 1.00 10.00 S ATOM 0 H CYS A 9 9.851 7.416 2.465 1.00 10.00 H new ATOM 0 HA CYS A 9 9.049 9.637 0.848 1.00 10.00 H new ATOM 0 HB2 CYS A 9 10.559 7.095 0.123 1.00 10.00 H new ATOM 0 HB3 CYS A 9 10.475 8.548 -0.854 1.00 10.00 H new ATOM 110 N VAL A 10 7.396 6.911 0.598 1.00 10.00 N ATOM 111 CA VAL A 10 6.338 6.223 -0.128 1.00 10.00 C ATOM 112 C VAL A 10 5.007 6.901 0.180 1.00 10.00 C ATOM 113 O VAL A 10 4.699 7.193 1.336 1.00 10.00 O ATOM 114 CB VAL A 10 6.289 4.694 0.180 1.00 10.00 C ATOM 115 CG1 VAL A 10 7.414 4.292 1.113 1.00 10.00 C ATOM 116 CG2 VAL A 10 4.942 4.253 0.743 1.00 10.00 C ATOM 0 H VAL A 10 7.576 6.556 1.537 1.00 10.00 H new ATOM 0 HA VAL A 10 6.549 6.298 -1.195 1.00 10.00 H new ATOM 0 HB VAL A 10 6.422 4.180 -0.772 1.00 10.00 H new ATOM 0 HG11 VAL A 10 7.357 3.222 1.312 1.00 10.00 H new ATOM 0 HG12 VAL A 10 8.372 4.524 0.649 1.00 10.00 H new ATOM 0 HG13 VAL A 10 7.323 4.840 2.051 1.00 10.00 H new ATOM 0 HG21 VAL A 10 4.963 3.181 0.939 1.00 10.00 H new ATOM 0 HG22 VAL A 10 4.743 4.788 1.672 1.00 10.00 H new ATOM 0 HG23 VAL A 10 4.156 4.474 0.021 1.00 10.00 H new ATOM 126 N GLU A 11 4.236 7.179 -0.858 1.00 10.00 N ATOM 127 CA GLU A 11 3.025 7.962 -0.706 1.00 10.00 C ATOM 128 C GLU A 11 1.869 7.311 -1.446 1.00 10.00 C ATOM 129 O GLU A 11 1.900 7.214 -2.667 1.00 10.00 O ATOM 130 CB GLU A 11 3.266 9.385 -1.232 1.00 10.00 C ATOM 131 CG GLU A 11 2.023 10.261 -1.266 1.00 10.00 C ATOM 132 CD GLU A 11 2.324 11.667 -1.749 1.00 10.00 C ATOM 133 OE1 GLU A 11 2.412 11.877 -2.977 1.00 10.00 O ATOM 134 OE2 GLU A 11 2.482 12.568 -0.899 1.00 10.00 O ATOM 0 H GLU A 11 4.428 6.874 -1.812 1.00 10.00 H new ATOM 0 HA GLU A 11 2.764 8.010 0.351 1.00 10.00 H new ATOM 0 HB2 GLU A 11 4.019 9.867 -0.608 1.00 10.00 H new ATOM 0 HB3 GLU A 11 3.679 9.322 -2.239 1.00 10.00 H new ATOM 0 HG2 GLU A 11 1.278 9.806 -1.919 1.00 10.00 H new ATOM 0 HG3 GLU A 11 1.586 10.307 -0.268 1.00 10.00 H new ATOM 141 N TYR A 12 0.874 6.826 -0.718 1.00 10.00 N ATOM 142 CA TYR A 12 -0.309 6.272 -1.359 1.00 10.00 C ATOM 143 C TYR A 12 -1.371 7.330 -1.605 1.00 10.00 C ATOM 144 O TYR A 12 -1.350 8.418 -1.023 1.00 10.00 O ATOM 145 CB TYR A 12 -0.899 5.076 -0.579 1.00 10.00 C ATOM 146 CG TYR A 12 -1.382 5.341 0.845 1.00 10.00 C ATOM 147 CD1 TYR A 12 -1.591 6.648 1.273 1.00 10.00 C ATOM 148 CD2 TYR A 12 -1.607 4.320 1.763 1.00 10.00 C ATOM 149 CE1 TYR A 12 -2.012 6.928 2.554 1.00 10.00 C ATOM 150 CE2 TYR A 12 -2.026 4.593 3.051 1.00 10.00 C ATOM 151 CZ TYR A 12 -2.296 5.752 3.446 1.00 10.00 C ATOM 152 OH TYR A 12 -2.638 6.170 4.726 1.00 10.00 O ATOM 0 H TYR A 12 0.861 6.804 0.302 1.00 10.00 H new ATOM 0 HA TYR A 12 0.022 5.897 -2.328 1.00 10.00 H new ATOM 0 HB2 TYR A 12 -1.737 4.680 -1.152 1.00 10.00 H new ATOM 0 HB3 TYR A 12 -0.142 4.293 -0.539 1.00 10.00 H new ATOM 0 HD1 TYR A 12 -1.419 7.462 0.585 1.00 10.00 H new ATOM 0 HD2 TYR A 12 -1.451 3.294 1.463 1.00 10.00 H new ATOM 0 HE1 TYR A 12 -2.132 7.944 2.901 1.00 10.00 H new ATOM 0 HE2 TYR A 12 -2.125 3.773 3.747 1.00 10.00 H new ATOM 0 HH TYR A 12 -2.915 5.396 5.260 1.00 10.00 H new ATOM 162 N PHE A 13 -2.268 6.993 -2.500 1.00 10.00 N ATOM 163 CA PHE A 13 -3.445 7.776 -2.770 1.00 10.00 C ATOM 164 C PHE A 13 -4.580 6.811 -3.042 1.00 10.00 C ATOM 165 O PHE A 13 -4.377 5.774 -3.668 1.00 10.00 O ATOM 166 CB PHE A 13 -3.216 8.710 -3.965 1.00 10.00 C ATOM 167 CG PHE A 13 -4.433 9.495 -4.370 1.00 10.00 C ATOM 168 CD1 PHE A 13 -4.868 10.569 -3.606 1.00 10.00 C ATOM 169 CD2 PHE A 13 -5.140 9.162 -5.514 1.00 10.00 C ATOM 170 CE1 PHE A 13 -5.982 11.297 -3.976 1.00 10.00 C ATOM 171 CE2 PHE A 13 -6.257 9.885 -5.889 1.00 10.00 C ATOM 172 CZ PHE A 13 -6.686 10.939 -5.120 1.00 10.00 C ATOM 0 H PHE A 13 -2.197 6.151 -3.071 1.00 10.00 H new ATOM 0 HA PHE A 13 -3.686 8.410 -1.916 1.00 10.00 H new ATOM 0 HB2 PHE A 13 -2.413 9.405 -3.721 1.00 10.00 H new ATOM 0 HB3 PHE A 13 -2.878 8.118 -4.816 1.00 10.00 H new ATOM 0 HD1 PHE A 13 -4.328 10.839 -2.710 1.00 10.00 H new ATOM 0 HD2 PHE A 13 -4.815 8.329 -6.119 1.00 10.00 H new ATOM 0 HE1 PHE A 13 -6.304 12.139 -3.381 1.00 10.00 H new ATOM 0 HE2 PHE A 13 -6.793 9.621 -6.788 1.00 10.00 H new ATOM 0 HZ PHE A 13 -7.570 11.490 -5.404 1.00 10.00 H new ATOM 182 N GLN A 14 -5.751 7.121 -2.538 1.00 10.00 N ATOM 183 CA GLN A 14 -6.892 6.256 -2.722 1.00 10.00 C ATOM 184 C GLN A 14 -7.736 6.744 -3.891 1.00 10.00 C ATOM 185 O GLN A 14 -8.527 7.680 -3.768 1.00 10.00 O ATOM 186 CB GLN A 14 -7.725 6.139 -1.425 1.00 10.00 C ATOM 187 CG GLN A 14 -8.189 7.463 -0.820 1.00 10.00 C ATOM 188 CD GLN A 14 -7.074 8.261 -0.166 1.00 10.00 C ATOM 189 OE1 GLN A 14 -6.427 9.090 -0.804 1.00 10.00 O ATOM 190 NE2 GLN A 14 -6.845 8.019 1.112 1.00 10.00 N ATOM 0 H GLN A 14 -5.939 7.965 -1.998 1.00 10.00 H new ATOM 0 HA GLN A 14 -6.533 5.254 -2.958 1.00 10.00 H new ATOM 0 HB2 GLN A 14 -8.603 5.527 -1.632 1.00 10.00 H new ATOM 0 HB3 GLN A 14 -7.133 5.607 -0.680 1.00 10.00 H new ATOM 0 HG2 GLN A 14 -8.647 8.069 -1.602 1.00 10.00 H new ATOM 0 HG3 GLN A 14 -8.963 7.262 -0.079 1.00 10.00 H new ATOM 0 HE21 GLN A 14 -7.403 7.324 1.607 1.00 10.00 H new ATOM 0 HE22 GLN A 14 -6.110 8.528 1.604 1.00 10.00 H new ATOM 199 N SER A 15 -7.528 6.120 -5.038 1.00 10.00 N ATOM 200 CA SER A 15 -8.299 6.421 -6.220 1.00 10.00 C ATOM 201 C SER A 15 -9.398 5.371 -6.374 1.00 10.00 C ATOM 202 O SER A 15 -9.799 4.742 -5.388 1.00 10.00 O ATOM 203 CB SER A 15 -7.375 6.470 -7.442 1.00 10.00 C ATOM 204 OG SER A 15 -6.517 5.343 -7.484 1.00 10.00 O ATOM 0 H SER A 15 -6.823 5.395 -5.170 1.00 10.00 H new ATOM 0 HA SER A 15 -8.772 7.399 -6.131 1.00 10.00 H new ATOM 0 HB2 SER A 15 -7.974 6.508 -8.352 1.00 10.00 H new ATOM 0 HB3 SER A 15 -6.779 7.382 -7.414 1.00 10.00 H new ATOM 0 HG SER A 15 -5.622 5.602 -7.181 1.00 10.00 H new ATOM 210 N TRP A 16 -9.889 5.175 -7.587 1.00 10.00 N ATOM 211 CA TRP A 16 -10.967 4.228 -7.819 1.00 10.00 C ATOM 212 C TRP A 16 -10.476 2.795 -7.633 1.00 10.00 C ATOM 213 O TRP A 16 -9.922 2.195 -8.557 1.00 10.00 O ATOM 214 CB TRP A 16 -11.544 4.424 -9.222 1.00 10.00 C ATOM 215 CG TRP A 16 -11.981 5.837 -9.475 1.00 10.00 C ATOM 216 CD1 TRP A 16 -11.266 6.814 -10.110 1.00 10.00 C ATOM 217 CD2 TRP A 16 -13.222 6.440 -9.083 1.00 10.00 C ATOM 218 NE1 TRP A 16 -11.990 7.981 -10.142 1.00 10.00 N ATOM 219 CE2 TRP A 16 -13.194 7.778 -9.522 1.00 10.00 C ATOM 220 CE3 TRP A 16 -14.357 5.976 -8.410 1.00 10.00 C ATOM 221 CZ2 TRP A 16 -14.254 8.656 -9.305 1.00 10.00 C ATOM 222 CZ3 TRP A 16 -15.409 6.852 -8.195 1.00 10.00 C ATOM 223 CH2 TRP A 16 -15.353 8.175 -8.646 1.00 10.00 C ATOM 0 H TRP A 16 -9.560 5.657 -8.423 1.00 10.00 H new ATOM 0 HA TRP A 16 -11.755 4.411 -7.089 1.00 10.00 H new ATOM 0 HB2 TRP A 16 -10.795 4.142 -9.962 1.00 10.00 H new ATOM 0 HB3 TRP A 16 -12.394 3.755 -9.358 1.00 10.00 H new ATOM 0 HD1 TRP A 16 -10.277 6.687 -10.525 1.00 10.00 H new ATOM 0 HE1 TRP A 16 -11.680 8.858 -10.561 1.00 10.00 H new ATOM 0 HE3 TRP A 16 -14.412 4.954 -8.064 1.00 10.00 H new ATOM 0 HZ2 TRP A 16 -14.210 9.680 -9.645 1.00 10.00 H new ATOM 0 HZ3 TRP A 16 -16.288 6.507 -7.670 1.00 10.00 H new ATOM 0 HH2 TRP A 16 -16.194 8.830 -8.471 1.00 10.00 H new ATOM 234 N ARG A 17 -10.646 2.277 -6.412 1.00 10.00 N ATOM 235 CA ARG A 17 -10.292 0.894 -6.080 1.00 10.00 C ATOM 236 C ARG A 17 -8.795 0.647 -6.255 1.00 10.00 C ATOM 237 O ARG A 17 -8.369 -0.465 -6.565 1.00 10.00 O ATOM 238 CB ARG A 17 -11.089 -0.082 -6.949 1.00 10.00 C ATOM 239 CG ARG A 17 -12.586 -0.048 -6.697 1.00 10.00 C ATOM 240 CD ARG A 17 -13.328 -0.956 -7.664 1.00 10.00 C ATOM 241 NE ARG A 17 -12.750 -2.297 -7.711 1.00 10.00 N ATOM 242 CZ ARG A 17 -13.407 -3.369 -8.136 1.00 10.00 C ATOM 243 NH1 ARG A 17 -14.677 -3.276 -8.502 1.00 10.00 N ATOM 244 NH2 ARG A 17 -12.786 -4.535 -8.199 1.00 10.00 N ATOM 0 H ARG A 17 -11.032 2.804 -5.628 1.00 10.00 H new ATOM 0 HA ARG A 17 -10.543 0.728 -5.032 1.00 10.00 H new ATOM 0 HB2 ARG A 17 -10.902 0.145 -7.999 1.00 10.00 H new ATOM 0 HB3 ARG A 17 -10.723 -1.093 -6.771 1.00 10.00 H new ATOM 0 HG2 ARG A 17 -12.792 -0.358 -5.673 1.00 10.00 H new ATOM 0 HG3 ARG A 17 -12.952 0.974 -6.800 1.00 10.00 H new ATOM 0 HD2 ARG A 17 -14.375 -1.023 -7.367 1.00 10.00 H new ATOM 0 HD3 ARG A 17 -13.307 -0.517 -8.662 1.00 10.00 H new ATOM 0 HE ARG A 17 -11.786 -2.416 -7.399 1.00 10.00 H new ATOM 0 HH11 ARG A 17 -15.156 -2.376 -8.458 1.00 10.00 H new ATOM 0 HH12 ARG A 17 -15.176 -4.104 -8.828 1.00 10.00 H new ATOM 0 HH21 ARG A 17 -11.807 -4.607 -7.922 1.00 10.00 H new ATOM 0 HH22 ARG A 17 -13.286 -5.362 -8.525 1.00 10.00 H new ATOM 258 N TYR A 18 -8.002 1.676 -6.000 1.00 10.00 N ATOM 259 CA TYR A 18 -6.577 1.644 -6.259 1.00 10.00 C ATOM 260 C TYR A 18 -5.864 2.471 -5.208 1.00 10.00 C ATOM 261 O TYR A 18 -5.926 3.696 -5.238 1.00 10.00 O ATOM 262 CB TYR A 18 -6.292 2.252 -7.626 1.00 10.00 C ATOM 263 CG TYR A 18 -5.225 1.559 -8.450 1.00 10.00 C ATOM 264 CD1 TYR A 18 -3.890 1.621 -8.061 1.00 10.00 C ATOM 265 CD2 TYR A 18 -5.537 0.828 -9.593 1.00 10.00 C ATOM 266 CE1 TYR A 18 -2.902 0.981 -8.783 1.00 10.00 C ATOM 267 CE2 TYR A 18 -4.553 0.194 -10.317 1.00 10.00 C ATOM 268 CZ TYR A 18 -3.296 0.305 -10.013 1.00 10.00 C ATOM 269 OH TYR A 18 -2.262 -0.375 -10.637 1.00 10.00 O ATOM 0 H TYR A 18 -8.332 2.557 -5.607 1.00 10.00 H new ATOM 0 HA TYR A 18 -6.229 0.611 -6.232 1.00 10.00 H new ATOM 0 HB2 TYR A 18 -7.219 2.259 -8.199 1.00 10.00 H new ATOM 0 HB3 TYR A 18 -5.997 3.292 -7.485 1.00 10.00 H new ATOM 0 HD1 TYR A 18 -3.622 2.181 -7.177 1.00 10.00 H new ATOM 0 HD2 TYR A 18 -6.565 0.757 -9.916 1.00 10.00 H new ATOM 0 HE1 TYR A 18 -1.875 0.981 -8.449 1.00 10.00 H new ATOM 0 HE2 TYR A 18 -4.835 -0.414 -11.164 1.00 10.00 H new ATOM 0 HH TYR A 18 -2.597 -0.804 -11.452 1.00 10.00 H new ATOM 279 N THR A 19 -5.253 1.826 -4.250 1.00 10.00 N ATOM 280 CA THR A 19 -4.387 2.517 -3.334 1.00 10.00 C ATOM 281 C THR A 19 -2.971 2.508 -3.897 1.00 10.00 C ATOM 282 O THR A 19 -2.224 1.543 -3.729 1.00 10.00 O ATOM 283 CB THR A 19 -4.480 1.878 -1.938 1.00 10.00 C ATOM 284 OG1 THR A 19 -5.751 2.205 -1.361 1.00 10.00 O ATOM 285 CG2 THR A 19 -3.354 2.325 -1.011 1.00 10.00 C ATOM 0 H THR A 19 -5.339 0.823 -4.084 1.00 10.00 H new ATOM 0 HA THR A 19 -4.694 3.557 -3.220 1.00 10.00 H new ATOM 0 HB THR A 19 -4.379 0.799 -2.056 1.00 10.00 H new ATOM 0 HG1 THR A 19 -5.622 2.831 -0.618 1.00 10.00 H new ATOM 0 HG21 THR A 19 -3.469 1.843 -0.040 1.00 10.00 H new ATOM 0 HG22 THR A 19 -2.394 2.044 -1.443 1.00 10.00 H new ATOM 0 HG23 THR A 19 -3.393 3.407 -0.886 1.00 10.00 H new ATOM 293 N ASP A 20 -2.660 3.558 -4.651 1.00 10.00 N ATOM 294 CA ASP A 20 -1.361 3.699 -5.299 1.00 10.00 C ATOM 295 C ASP A 20 -0.325 4.275 -4.359 1.00 10.00 C ATOM 296 O ASP A 20 -0.362 5.451 -4.027 1.00 10.00 O ATOM 297 CB ASP A 20 -1.443 4.576 -6.557 1.00 10.00 C ATOM 298 CG ASP A 20 -2.305 5.815 -6.399 1.00 10.00 C ATOM 299 OD1 ASP A 20 -3.537 5.717 -6.589 1.00 10.00 O ATOM 300 OD2 ASP A 20 -1.742 6.897 -6.122 1.00 10.00 O ATOM 0 H ASP A 20 -3.299 4.333 -4.829 1.00 10.00 H new ATOM 0 HA ASP A 20 -1.056 2.693 -5.589 1.00 10.00 H new ATOM 0 HB2 ASP A 20 -0.435 4.882 -6.839 1.00 10.00 H new ATOM 0 HB3 ASP A 20 -1.836 3.977 -7.379 1.00 10.00 H new ATOM 305 N VAL A 21 0.618 3.449 -3.946 1.00 10.00 N ATOM 306 CA VAL A 21 1.721 3.932 -3.142 1.00 10.00 C ATOM 307 C VAL A 21 2.918 4.166 -4.040 1.00 10.00 C ATOM 308 O VAL A 21 3.510 3.239 -4.596 1.00 10.00 O ATOM 309 CB VAL A 21 2.054 3.024 -1.913 1.00 10.00 C ATOM 310 CG1 VAL A 21 1.191 1.778 -1.880 1.00 10.00 C ATOM 311 CG2 VAL A 21 3.527 2.653 -1.836 1.00 10.00 C ATOM 0 H VAL A 21 0.642 2.450 -4.152 1.00 10.00 H new ATOM 0 HA VAL A 21 1.420 4.878 -2.691 1.00 10.00 H new ATOM 0 HB VAL A 21 1.824 3.623 -1.032 1.00 10.00 H new ATOM 0 HG11 VAL A 21 1.455 1.176 -1.011 1.00 10.00 H new ATOM 0 HG12 VAL A 21 0.141 2.064 -1.818 1.00 10.00 H new ATOM 0 HG13 VAL A 21 1.356 1.197 -2.788 1.00 10.00 H new ATOM 0 HG21 VAL A 21 3.698 2.023 -0.964 1.00 10.00 H new ATOM 0 HG22 VAL A 21 3.813 2.111 -2.737 1.00 10.00 H new ATOM 0 HG23 VAL A 21 4.127 3.559 -1.752 1.00 10.00 H new ATOM 321 N HIS A 22 3.189 5.435 -4.255 1.00 10.00 N ATOM 322 CA HIS A 22 4.316 5.854 -5.048 1.00 10.00 C ATOM 323 C HIS A 22 5.473 6.231 -4.147 1.00 10.00 C ATOM 324 O HIS A 22 5.404 7.219 -3.418 1.00 10.00 O ATOM 325 CB HIS A 22 3.955 7.029 -5.981 1.00 10.00 C ATOM 326 CG HIS A 22 2.749 7.836 -5.575 1.00 10.00 C ATOM 327 ND1 HIS A 22 2.822 9.063 -4.951 1.00 10.00 N ATOM 328 CD2 HIS A 22 1.429 7.597 -5.769 1.00 10.00 C ATOM 329 CE1 HIS A 22 1.601 9.542 -4.785 1.00 10.00 C ATOM 330 NE2 HIS A 22 0.740 8.670 -5.273 1.00 10.00 N ATOM 0 H HIS A 22 2.631 6.204 -3.883 1.00 10.00 H new ATOM 0 HA HIS A 22 4.610 5.015 -5.679 1.00 10.00 H new ATOM 0 HB2 HIS A 22 4.814 7.698 -6.042 1.00 10.00 H new ATOM 0 HB3 HIS A 22 3.786 6.635 -6.983 1.00 10.00 H new ATOM 0 HD2 HIS A 22 1.000 6.720 -6.231 1.00 10.00 H new ATOM 0 HE1 HIS A 22 1.351 10.488 -4.327 1.00 10.00 H new ATOM 0 HE2 HIS A 22 -0.274 8.778 -5.280 1.00 10.00 H new ATOM 339 N ASN A 23 6.521 5.421 -4.176 1.00 10.00 N ATOM 340 CA ASN A 23 7.711 5.693 -3.386 1.00 10.00 C ATOM 341 C ASN A 23 8.563 6.750 -4.084 1.00 10.00 C ATOM 342 O ASN A 23 8.570 6.834 -5.308 1.00 10.00 O ATOM 343 CB ASN A 23 8.529 4.410 -3.161 1.00 10.00 C ATOM 344 CG ASN A 23 9.885 4.673 -2.520 1.00 10.00 C ATOM 345 OD1 ASN A 23 10.014 5.524 -1.642 1.00 10.00 O ATOM 346 ND2 ASN A 23 10.909 3.958 -2.963 1.00 10.00 N ATOM 0 H ASN A 23 6.571 4.571 -4.738 1.00 10.00 H new ATOM 0 HA ASN A 23 7.401 6.068 -2.411 1.00 10.00 H new ATOM 0 HB2 ASN A 23 7.960 3.729 -2.528 1.00 10.00 H new ATOM 0 HB3 ASN A 23 8.677 3.908 -4.117 1.00 10.00 H new ATOM 0 HD21 ASN A 23 11.840 4.106 -2.574 1.00 10.00 H new ATOM 0 HD22 ASN A 23 10.766 3.260 -3.693 1.00 10.00 H new ATOM 353 N GLY A 24 9.249 7.569 -3.310 1.00 10.00 N ATOM 354 CA GLY A 24 10.144 8.552 -3.883 1.00 10.00 C ATOM 355 C GLY A 24 11.526 8.514 -3.257 1.00 10.00 C ATOM 356 O GLY A 24 12.322 9.433 -3.442 1.00 10.00 O ATOM 0 H GLY A 24 9.204 7.573 -2.291 1.00 10.00 H new ATOM 0 HA2 GLY A 24 10.230 8.379 -4.956 1.00 10.00 H new ATOM 0 HA3 GLY A 24 9.717 9.547 -3.754 1.00 10.00 H new ATOM 360 N CYS A 25 11.808 7.448 -2.517 1.00 10.00 N ATOM 361 CA CYS A 25 13.116 7.265 -1.907 1.00 10.00 C ATOM 362 C CYS A 25 14.048 6.647 -2.931 1.00 10.00 C ATOM 363 O CYS A 25 13.594 5.968 -3.853 1.00 10.00 O ATOM 364 CB CYS A 25 13.046 6.368 -0.663 1.00 10.00 C ATOM 365 SG CYS A 25 13.271 7.219 0.954 1.00 10.00 S ATOM 0 H CYS A 25 11.145 6.697 -2.326 1.00 10.00 H new ATOM 0 HA CYS A 25 13.487 8.239 -1.587 1.00 10.00 H new ATOM 0 HB2 CYS A 25 12.079 5.865 -0.656 1.00 10.00 H new ATOM 0 HB3 CYS A 25 13.808 5.594 -0.754 1.00 10.00 H new ATOM 370 N ALA A 26 15.333 6.870 -2.767 1.00 10.00 N ATOM 371 CA ALA A 26 16.322 6.399 -3.731 1.00 10.00 C ATOM 372 C ALA A 26 16.521 4.888 -3.670 1.00 10.00 C ATOM 373 O ALA A 26 17.158 4.312 -4.552 1.00 10.00 O ATOM 374 CB ALA A 26 17.646 7.118 -3.527 1.00 10.00 C ATOM 0 H ALA A 26 15.726 7.376 -1.974 1.00 10.00 H new ATOM 0 HA ALA A 26 15.937 6.631 -4.724 1.00 10.00 H new ATOM 0 HB1 ALA A 26 18.373 6.755 -4.254 1.00 10.00 H new ATOM 0 HB2 ALA A 26 17.502 8.190 -3.662 1.00 10.00 H new ATOM 0 HB3 ALA A 26 18.013 6.925 -2.519 1.00 10.00 H new ATOM 380 N ASP A 27 15.983 4.239 -2.647 1.00 10.00 N ATOM 381 CA ASP A 27 16.185 2.805 -2.491 1.00 10.00 C ATOM 382 C ASP A 27 14.867 2.049 -2.386 1.00 10.00 C ATOM 383 O ASP A 27 13.824 2.619 -2.051 1.00 10.00 O ATOM 384 CB ASP A 27 17.063 2.509 -1.273 1.00 10.00 C ATOM 385 CG ASP A 27 16.357 2.726 0.053 1.00 10.00 C ATOM 386 OD1 ASP A 27 16.076 3.892 0.401 1.00 10.00 O ATOM 387 OD2 ASP A 27 16.133 1.728 0.774 1.00 10.00 O ATOM 0 H ASP A 27 15.412 4.674 -1.923 1.00 10.00 H new ATOM 0 HA ASP A 27 16.695 2.456 -3.389 1.00 10.00 H new ATOM 0 HB2 ASP A 27 17.408 1.476 -1.327 1.00 10.00 H new ATOM 0 HB3 ASP A 27 17.949 3.143 -1.311 1.00 10.00 H new ATOM 392 N ALA A 28 14.934 0.766 -2.724 1.00 10.00 N ATOM 393 CA ALA A 28 13.791 -0.134 -2.652 1.00 10.00 C ATOM 394 C ALA A 28 13.381 -0.392 -1.213 1.00 10.00 C ATOM 395 O ALA A 28 14.191 -0.837 -0.400 1.00 10.00 O ATOM 396 CB ALA A 28 14.124 -1.453 -3.337 1.00 10.00 C ATOM 0 H ALA A 28 15.788 0.319 -3.057 1.00 10.00 H new ATOM 0 HA ALA A 28 12.955 0.343 -3.164 1.00 10.00 H new ATOM 0 HB1 ALA A 28 13.264 -2.120 -3.279 1.00 10.00 H new ATOM 0 HB2 ALA A 28 14.370 -1.268 -4.383 1.00 10.00 H new ATOM 0 HB3 ALA A 28 14.977 -1.916 -2.840 1.00 10.00 H new ATOM 402 N VAL A 29 12.121 -0.131 -0.905 1.00 10.00 N ATOM 403 CA VAL A 29 11.615 -0.360 0.440 1.00 10.00 C ATOM 404 C VAL A 29 10.416 -1.274 0.432 1.00 10.00 C ATOM 405 O VAL A 29 9.532 -1.158 -0.409 1.00 10.00 O ATOM 406 CB VAL A 29 11.241 0.940 1.182 1.00 10.00 C ATOM 407 CG1 VAL A 29 12.468 1.803 1.415 1.00 10.00 C ATOM 408 CG2 VAL A 29 10.183 1.727 0.421 1.00 10.00 C ATOM 0 H VAL A 29 11.433 0.237 -1.562 1.00 10.00 H new ATOM 0 HA VAL A 29 12.439 -0.830 0.976 1.00 10.00 H new ATOM 0 HB VAL A 29 10.825 0.656 2.149 1.00 10.00 H new ATOM 0 HG11 VAL A 29 12.178 2.713 1.940 1.00 10.00 H new ATOM 0 HG12 VAL A 29 13.191 1.252 2.016 1.00 10.00 H new ATOM 0 HG13 VAL A 29 12.917 2.064 0.457 1.00 10.00 H new ATOM 0 HG21 VAL A 29 9.941 2.637 0.970 1.00 10.00 H new ATOM 0 HG22 VAL A 29 10.564 1.989 -0.566 1.00 10.00 H new ATOM 0 HG23 VAL A 29 9.285 1.119 0.313 1.00 10.00 H new ATOM 418 N SER A 30 10.391 -2.176 1.382 1.00 10.00 N ATOM 419 CA SER A 30 9.295 -3.102 1.517 1.00 10.00 C ATOM 420 C SER A 30 8.220 -2.471 2.356 1.00 10.00 C ATOM 421 O SER A 30 8.457 -2.064 3.489 1.00 10.00 O ATOM 422 CB SER A 30 9.795 -4.394 2.146 1.00 10.00 C ATOM 423 OG SER A 30 11.061 -4.756 1.616 1.00 10.00 O ATOM 0 H SER A 30 11.126 -2.288 2.080 1.00 10.00 H new ATOM 0 HA SER A 30 8.878 -3.340 0.538 1.00 10.00 H new ATOM 0 HB2 SER A 30 9.869 -4.273 3.227 1.00 10.00 H new ATOM 0 HB3 SER A 30 9.077 -5.194 1.964 1.00 10.00 H new ATOM 0 HG SER A 30 11.365 -5.588 2.035 1.00 10.00 H new ATOM 429 N VAL A 31 7.052 -2.335 1.776 1.00 10.00 N ATOM 430 CA VAL A 31 5.948 -1.745 2.472 1.00 10.00 C ATOM 431 C VAL A 31 4.837 -2.758 2.669 1.00 10.00 C ATOM 432 O VAL A 31 4.840 -3.828 2.087 1.00 10.00 O ATOM 433 CB VAL A 31 5.412 -0.490 1.724 1.00 10.00 C ATOM 434 CG1 VAL A 31 6.550 0.299 1.064 1.00 10.00 C ATOM 435 CG2 VAL A 31 4.355 -0.859 0.681 1.00 10.00 C ATOM 0 H VAL A 31 6.847 -2.628 0.821 1.00 10.00 H new ATOM 0 HA VAL A 31 6.306 -1.425 3.450 1.00 10.00 H new ATOM 0 HB VAL A 31 4.941 0.144 2.475 1.00 10.00 H new ATOM 0 HG11 VAL A 31 6.140 1.169 0.551 1.00 10.00 H new ATOM 0 HG12 VAL A 31 7.255 0.627 1.827 1.00 10.00 H new ATOM 0 HG13 VAL A 31 7.065 -0.338 0.344 1.00 10.00 H new ATOM 0 HG21 VAL A 31 4.006 0.045 0.181 1.00 10.00 H new ATOM 0 HG22 VAL A 31 4.790 -1.536 -0.054 1.00 10.00 H new ATOM 0 HG23 VAL A 31 3.515 -1.349 1.172 1.00 10.00 H new ATOM 445 N THR A 32 3.928 -2.415 3.535 1.00 10.00 N ATOM 446 CA THR A 32 2.761 -3.224 3.811 1.00 10.00 C ATOM 447 C THR A 32 1.592 -2.310 4.149 1.00 10.00 C ATOM 448 O THR A 32 1.795 -1.150 4.499 1.00 10.00 O ATOM 449 CB THR A 32 3.021 -4.240 4.961 1.00 10.00 C ATOM 450 OG1 THR A 32 1.855 -4.398 5.774 1.00 10.00 O ATOM 451 CG2 THR A 32 4.187 -3.830 5.841 1.00 10.00 C ATOM 0 H THR A 32 3.971 -1.554 4.081 1.00 10.00 H new ATOM 0 HA THR A 32 2.524 -3.809 2.922 1.00 10.00 H new ATOM 0 HB THR A 32 3.270 -5.188 4.483 1.00 10.00 H new ATOM 0 HG1 THR A 32 2.040 -5.042 6.489 1.00 10.00 H new ATOM 0 HG21 THR A 32 4.327 -4.571 6.628 1.00 10.00 H new ATOM 0 HG22 THR A 32 5.093 -3.765 5.238 1.00 10.00 H new ATOM 0 HG23 THR A 32 3.980 -2.859 6.290 1.00 10.00 H new ATOM 459 N VAL A 33 0.376 -2.812 4.029 1.00 10.00 N ATOM 460 CA VAL A 33 -0.802 -1.995 4.254 1.00 10.00 C ATOM 461 C VAL A 33 -1.812 -2.738 5.094 1.00 10.00 C ATOM 462 O VAL A 33 -1.974 -3.954 4.975 1.00 10.00 O ATOM 463 CB VAL A 33 -1.481 -1.553 2.945 1.00 10.00 C ATOM 464 CG1 VAL A 33 -1.236 -0.084 2.679 1.00 10.00 C ATOM 465 CG2 VAL A 33 -0.981 -2.383 1.791 1.00 10.00 C ATOM 0 H VAL A 33 0.179 -3.781 3.777 1.00 10.00 H new ATOM 0 HA VAL A 33 -0.455 -1.103 4.775 1.00 10.00 H new ATOM 0 HB VAL A 33 -2.555 -1.706 3.050 1.00 10.00 H new ATOM 0 HG11 VAL A 33 -1.726 0.204 1.749 1.00 10.00 H new ATOM 0 HG12 VAL A 33 -1.641 0.507 3.500 1.00 10.00 H new ATOM 0 HG13 VAL A 33 -0.164 0.097 2.596 1.00 10.00 H new ATOM 0 HG21 VAL A 33 -1.469 -2.060 0.872 1.00 10.00 H new ATOM 0 HG22 VAL A 33 0.097 -2.257 1.693 1.00 10.00 H new ATOM 0 HG23 VAL A 33 -1.209 -3.433 1.973 1.00 10.00 H new ATOM 475 N GLU A 34 -2.491 -1.995 5.932 1.00 10.00 N ATOM 476 CA GLU A 34 -3.441 -2.565 6.862 1.00 10.00 C ATOM 477 C GLU A 34 -4.836 -2.023 6.548 1.00 10.00 C ATOM 478 O GLU A 34 -5.077 -0.817 6.650 1.00 10.00 O ATOM 479 CB GLU A 34 -2.982 -2.214 8.284 1.00 10.00 C ATOM 480 CG GLU A 34 -3.484 -3.146 9.373 1.00 10.00 C ATOM 481 CD GLU A 34 -4.858 -2.777 9.873 1.00 10.00 C ATOM 482 OE1 GLU A 34 -4.998 -1.724 10.519 1.00 10.00 O ATOM 483 OE2 GLU A 34 -5.811 -3.549 9.618 1.00 10.00 O ATOM 0 H GLU A 34 -2.403 -0.980 5.991 1.00 10.00 H new ATOM 0 HA GLU A 34 -3.489 -3.650 6.775 1.00 10.00 H new ATOM 0 HB2 GLU A 34 -1.892 -2.209 8.306 1.00 10.00 H new ATOM 0 HB3 GLU A 34 -3.310 -1.201 8.515 1.00 10.00 H new ATOM 0 HG2 GLU A 34 -3.504 -4.166 8.990 1.00 10.00 H new ATOM 0 HG3 GLU A 34 -2.783 -3.132 10.208 1.00 10.00 H new ATOM 490 N TYR A 35 -5.737 -2.904 6.111 1.00 10.00 N ATOM 491 CA TYR A 35 -7.049 -2.470 5.634 1.00 10.00 C ATOM 492 C TYR A 35 -8.088 -2.495 6.736 1.00 10.00 C ATOM 493 O TYR A 35 -7.942 -3.182 7.743 1.00 10.00 O ATOM 494 CB TYR A 35 -7.571 -3.326 4.475 1.00 10.00 C ATOM 495 CG TYR A 35 -6.588 -3.543 3.359 1.00 10.00 C ATOM 496 CD1 TYR A 35 -5.604 -4.506 3.471 1.00 10.00 C ATOM 497 CD2 TYR A 35 -6.632 -2.774 2.207 1.00 10.00 C ATOM 498 CE1 TYR A 35 -4.682 -4.702 2.465 1.00 10.00 C ATOM 499 CE2 TYR A 35 -5.718 -2.963 1.192 1.00 10.00 C ATOM 500 CZ TYR A 35 -4.808 -3.955 1.276 1.00 10.00 C ATOM 501 OH TYR A 35 -3.825 -4.124 0.328 1.00 10.00 O ATOM 0 H TYR A 35 -5.584 -3.912 6.078 1.00 10.00 H new ATOM 0 HA TYR A 35 -6.898 -1.448 5.285 1.00 10.00 H new ATOM 0 HB2 TYR A 35 -7.874 -4.297 4.867 1.00 10.00 H new ATOM 0 HB3 TYR A 35 -8.464 -2.854 4.067 1.00 10.00 H new ATOM 0 HD1 TYR A 35 -5.556 -5.115 4.361 1.00 10.00 H new ATOM 0 HD2 TYR A 35 -7.394 -2.015 2.103 1.00 10.00 H new ATOM 0 HE1 TYR A 35 -3.879 -5.414 2.585 1.00 10.00 H new ATOM 0 HE2 TYR A 35 -5.731 -2.315 0.328 1.00 10.00 H new ATOM 0 HH TYR A 35 -4.238 -4.302 -0.543 1.00 10.00 H new ATOM 511 N THR A 36 -9.146 -1.741 6.501 1.00 10.00 N ATOM 512 CA THR A 36 -10.293 -1.668 7.386 1.00 10.00 C ATOM 513 C THR A 36 -10.852 -3.051 7.772 1.00 10.00 C ATOM 514 O THR A 36 -11.142 -3.291 8.941 1.00 10.00 O ATOM 515 CB THR A 36 -11.394 -0.815 6.721 1.00 10.00 C ATOM 516 OG1 THR A 36 -10.920 0.524 6.547 1.00 10.00 O ATOM 517 CG2 THR A 36 -12.681 -0.808 7.537 1.00 10.00 C ATOM 0 H THR A 36 -9.233 -1.151 5.674 1.00 10.00 H new ATOM 0 HA THR A 36 -9.958 -1.204 8.314 1.00 10.00 H new ATOM 0 HB THR A 36 -11.623 -1.259 5.752 1.00 10.00 H new ATOM 0 HG1 THR A 36 -10.143 0.521 5.949 1.00 10.00 H new ATOM 0 HG21 THR A 36 -13.428 -0.196 7.032 1.00 10.00 H new ATOM 0 HG22 THR A 36 -13.054 -1.827 7.637 1.00 10.00 H new ATOM 0 HG23 THR A 36 -12.482 -0.396 8.526 1.00 10.00 H new ATOM 525 N HIS A 37 -10.993 -3.962 6.809 1.00 10.00 N ATOM 526 CA HIS A 37 -11.564 -5.279 7.112 1.00 10.00 C ATOM 527 C HIS A 37 -10.463 -6.298 7.381 1.00 10.00 C ATOM 528 O HIS A 37 -10.267 -6.720 8.518 1.00 10.00 O ATOM 529 CB HIS A 37 -12.482 -5.770 5.990 1.00 10.00 C ATOM 530 CG HIS A 37 -13.794 -5.047 5.921 1.00 10.00 C ATOM 531 ND1 HIS A 37 -15.006 -5.641 6.198 1.00 10.00 N ATOM 532 CD2 HIS A 37 -14.076 -3.766 5.601 1.00 10.00 C ATOM 533 CE1 HIS A 37 -15.974 -4.756 6.054 1.00 10.00 C ATOM 534 NE2 HIS A 37 -15.432 -3.609 5.693 1.00 10.00 N ATOM 0 H HIS A 37 -10.728 -3.821 5.834 1.00 10.00 H new ATOM 0 HA HIS A 37 -12.168 -5.171 8.013 1.00 10.00 H new ATOM 0 HB2 HIS A 37 -11.966 -5.659 5.036 1.00 10.00 H new ATOM 0 HB3 HIS A 37 -12.671 -6.835 6.128 1.00 10.00 H new ATOM 0 HD2 HIS A 37 -13.362 -3.005 5.323 1.00 10.00 H new ATOM 0 HE1 HIS A 37 -17.028 -4.939 6.205 1.00 10.00 H new ATOM 0 HE2 HIS A 37 -15.942 -2.744 5.512 1.00 10.00 H new ATOM 543 N GLY A 38 -9.758 -6.717 6.336 1.00 10.00 N ATOM 544 CA GLY A 38 -8.610 -7.578 6.536 1.00 10.00 C ATOM 545 C GLY A 38 -8.240 -8.390 5.310 1.00 10.00 C ATOM 546 O GLY A 38 -8.047 -9.603 5.402 1.00 10.00 O ATOM 0 H GLY A 38 -9.958 -6.479 5.365 1.00 10.00 H new ATOM 0 HA2 GLY A 38 -7.755 -6.968 6.829 1.00 10.00 H new ATOM 0 HA3 GLY A 38 -8.815 -8.257 7.363 1.00 10.00 H new ATOM 550 N GLN A 39 -8.150 -7.735 4.156 1.00 10.00 N ATOM 551 CA GLN A 39 -7.661 -8.397 2.948 1.00 10.00 C ATOM 552 C GLN A 39 -6.179 -8.727 3.086 1.00 10.00 C ATOM 553 O GLN A 39 -5.439 -8.031 3.789 1.00 10.00 O ATOM 554 CB GLN A 39 -7.876 -7.518 1.703 1.00 10.00 C ATOM 555 CG GLN A 39 -9.335 -7.237 1.389 1.00 10.00 C ATOM 556 CD GLN A 39 -10.165 -8.484 1.153 1.00 10.00 C ATOM 557 OE1 GLN A 39 -11.355 -8.506 1.454 1.00 10.00 O ATOM 558 NE2 GLN A 39 -9.559 -9.519 0.602 1.00 10.00 N ATOM 0 H GLN A 39 -8.406 -6.756 4.031 1.00 10.00 H new ATOM 0 HA GLN A 39 -8.229 -9.319 2.825 1.00 10.00 H new ATOM 0 HB2 GLN A 39 -7.357 -6.570 1.846 1.00 10.00 H new ATOM 0 HB3 GLN A 39 -7.417 -8.006 0.843 1.00 10.00 H new ATOM 0 HG2 GLN A 39 -9.771 -6.673 2.213 1.00 10.00 H new ATOM 0 HG3 GLN A 39 -9.390 -6.603 0.504 1.00 10.00 H new ATOM 0 HE21 GLN A 39 -8.568 -9.463 0.366 1.00 10.00 H new ATOM 0 HE22 GLN A 39 -10.081 -10.374 0.413 1.00 10.00 H new ATOM 567 N TRP A 40 -5.762 -9.791 2.423 1.00 10.00 N ATOM 568 CA TRP A 40 -4.373 -10.215 2.434 1.00 10.00 C ATOM 569 C TRP A 40 -3.546 -9.433 1.407 1.00 10.00 C ATOM 570 O TRP A 40 -3.710 -9.615 0.201 1.00 10.00 O ATOM 571 CB TRP A 40 -4.290 -11.726 2.174 1.00 10.00 C ATOM 572 CG TRP A 40 -2.909 -12.216 1.877 1.00 10.00 C ATOM 573 CD1 TRP A 40 -2.427 -12.583 0.658 1.00 10.00 C ATOM 574 CD2 TRP A 40 -1.833 -12.390 2.805 1.00 10.00 C ATOM 575 NE1 TRP A 40 -1.119 -12.978 0.765 1.00 10.00 N ATOM 576 CE2 TRP A 40 -0.726 -12.867 2.075 1.00 10.00 C ATOM 577 CE3 TRP A 40 -1.697 -12.186 4.180 1.00 10.00 C ATOM 578 CZ2 TRP A 40 0.497 -13.146 2.678 1.00 10.00 C ATOM 579 CZ3 TRP A 40 -0.483 -12.461 4.774 1.00 10.00 C ATOM 580 CH2 TRP A 40 0.601 -12.935 4.025 1.00 10.00 C ATOM 0 H TRP A 40 -6.375 -10.384 1.863 1.00 10.00 H new ATOM 0 HA TRP A 40 -3.952 -10.004 3.417 1.00 10.00 H new ATOM 0 HB2 TRP A 40 -4.673 -12.256 3.046 1.00 10.00 H new ATOM 0 HB3 TRP A 40 -4.942 -11.977 1.337 1.00 10.00 H new ATOM 0 HD1 TRP A 40 -2.994 -12.565 -0.261 1.00 10.00 H new ATOM 0 HE1 TRP A 40 -0.533 -13.302 -0.004 1.00 10.00 H new ATOM 0 HE3 TRP A 40 -2.526 -11.820 4.767 1.00 10.00 H new ATOM 0 HZ2 TRP A 40 1.333 -13.516 2.103 1.00 10.00 H new ATOM 0 HZ3 TRP A 40 -0.366 -12.308 5.837 1.00 10.00 H new ATOM 0 HH2 TRP A 40 1.538 -13.138 4.521 1.00 10.00 H new ATOM 591 N ALA A 41 -2.683 -8.549 1.904 1.00 10.00 N ATOM 592 CA ALA A 41 -1.718 -7.823 1.065 1.00 10.00 C ATOM 593 C ALA A 41 -0.701 -7.009 1.883 1.00 10.00 C ATOM 594 O ALA A 41 -0.153 -6.036 1.368 1.00 10.00 O ATOM 595 CB ALA A 41 -2.427 -6.870 0.109 1.00 10.00 C ATOM 0 H ALA A 41 -2.629 -8.313 2.895 1.00 10.00 H new ATOM 0 HA ALA A 41 -1.182 -8.593 0.511 1.00 10.00 H new ATOM 0 HB1 ALA A 41 -1.688 -6.347 -0.498 1.00 10.00 H new ATOM 0 HB2 ALA A 41 -3.095 -7.436 -0.540 1.00 10.00 H new ATOM 0 HB3 ALA A 41 -3.005 -6.144 0.681 1.00 10.00 H new ATOM 601 N PRO A 42 -0.374 -7.378 3.138 1.00 10.00 N ATOM 602 CA PRO A 42 0.447 -6.535 3.978 1.00 10.00 C ATOM 603 C PRO A 42 1.940 -6.852 3.854 1.00 10.00 C ATOM 604 O PRO A 42 2.588 -7.148 4.855 1.00 10.00 O ATOM 605 CB PRO A 42 -0.076 -6.853 5.394 1.00 10.00 C ATOM 606 CG PRO A 42 -0.861 -8.131 5.272 1.00 10.00 C ATOM 607 CD PRO A 42 -0.706 -8.613 3.851 1.00 10.00 C ATOM 0 HA PRO A 42 0.375 -5.482 3.707 1.00 10.00 H new ATOM 0 HB2 PRO A 42 0.749 -6.968 6.097 1.00 10.00 H new ATOM 0 HB3 PRO A 42 -0.704 -6.044 5.768 1.00 10.00 H new ATOM 0 HG2 PRO A 42 -0.492 -8.878 5.975 1.00 10.00 H new ATOM 0 HG3 PRO A 42 -1.911 -7.962 5.509 1.00 10.00 H new ATOM 0 HD2 PRO A 42 0.082 -9.360 3.759 1.00 10.00 H new ATOM 0 HD3 PRO A 42 -1.622 -9.067 3.473 1.00 10.00 H new ATOM 615 N CYS A 43 2.468 -6.779 2.620 1.00 10.00 N ATOM 616 CA CYS A 43 3.917 -6.885 2.357 1.00 10.00 C ATOM 617 C CYS A 43 4.217 -6.840 0.851 1.00 10.00 C ATOM 618 O CYS A 43 3.781 -7.711 0.101 1.00 10.00 O ATOM 619 CB CYS A 43 4.511 -8.158 2.965 1.00 10.00 C ATOM 620 SG CYS A 43 5.477 -7.871 4.486 1.00 10.00 S ATOM 0 H CYS A 43 1.907 -6.645 1.779 1.00 10.00 H new ATOM 0 HA CYS A 43 4.386 -6.024 2.834 1.00 10.00 H new ATOM 0 HB2 CYS A 43 3.702 -8.855 3.186 1.00 10.00 H new ATOM 0 HB3 CYS A 43 5.151 -8.638 2.225 1.00 10.00 H new ATOM 625 N ARG A 44 4.943 -5.810 0.419 1.00 10.00 N ATOM 626 CA ARG A 44 5.308 -5.631 -0.979 1.00 10.00 C ATOM 627 C ARG A 44 6.498 -4.670 -1.067 1.00 10.00 C ATOM 628 O ARG A 44 6.421 -3.559 -0.547 1.00 10.00 O ATOM 629 CB ARG A 44 4.113 -5.043 -1.746 1.00 10.00 C ATOM 630 CG ARG A 44 3.794 -5.721 -3.084 1.00 10.00 C ATOM 631 CD ARG A 44 4.697 -5.285 -4.269 1.00 10.00 C ATOM 632 NE ARG A 44 4.763 -6.341 -5.280 1.00 10.00 N ATOM 633 CZ ARG A 44 5.715 -6.446 -6.210 1.00 10.00 C ATOM 634 NH1 ARG A 44 6.756 -5.621 -6.207 1.00 10.00 N ATOM 635 NH2 ARG A 44 5.632 -7.403 -7.128 1.00 10.00 N ATOM 0 H ARG A 44 5.294 -5.076 1.034 1.00 10.00 H new ATOM 0 HA ARG A 44 5.580 -6.592 -1.416 1.00 10.00 H new ATOM 0 HB2 ARG A 44 3.230 -5.100 -1.109 1.00 10.00 H new ATOM 0 HB3 ARG A 44 4.305 -3.986 -1.930 1.00 10.00 H new ATOM 0 HG2 ARG A 44 3.881 -6.800 -2.958 1.00 10.00 H new ATOM 0 HG3 ARG A 44 2.756 -5.513 -3.342 1.00 10.00 H new ATOM 0 HD2 ARG A 44 4.305 -4.371 -4.715 1.00 10.00 H new ATOM 0 HD3 ARG A 44 5.699 -5.058 -3.906 1.00 10.00 H new ATOM 0 HE ARG A 44 4.028 -7.048 -5.274 1.00 10.00 H new ATOM 0 HH11 ARG A 44 6.833 -4.900 -5.490 1.00 10.00 H new ATOM 0 HH12 ARG A 44 7.478 -5.709 -6.922 1.00 10.00 H new ATOM 0 HH21 ARG A 44 4.845 -8.051 -7.119 1.00 10.00 H new ATOM 0 HH22 ARG A 44 6.356 -7.489 -7.842 1.00 10.00 H new ATOM 649 N VAL A 45 7.594 -5.076 -1.698 1.00 10.00 N ATOM 650 CA VAL A 45 8.740 -4.177 -1.842 1.00 10.00 C ATOM 651 C VAL A 45 8.552 -3.247 -3.034 1.00 10.00 C ATOM 652 O VAL A 45 8.059 -3.650 -4.092 1.00 10.00 O ATOM 653 CB VAL A 45 10.089 -4.937 -1.947 1.00 10.00 C ATOM 654 CG1 VAL A 45 9.979 -6.114 -2.889 1.00 10.00 C ATOM 655 CG2 VAL A 45 11.223 -4.012 -2.389 1.00 10.00 C ATOM 0 H VAL A 45 7.716 -6.001 -2.111 1.00 10.00 H new ATOM 0 HA VAL A 45 8.785 -3.579 -0.932 1.00 10.00 H new ATOM 0 HB VAL A 45 10.325 -5.310 -0.950 1.00 10.00 H new ATOM 0 HG11 VAL A 45 10.939 -6.628 -2.943 1.00 10.00 H new ATOM 0 HG12 VAL A 45 9.218 -6.803 -2.523 1.00 10.00 H new ATOM 0 HG13 VAL A 45 9.700 -5.761 -3.882 1.00 10.00 H new ATOM 0 HG21 VAL A 45 12.152 -4.579 -2.451 1.00 10.00 H new ATOM 0 HG22 VAL A 45 10.989 -3.591 -3.367 1.00 10.00 H new ATOM 0 HG23 VAL A 45 11.338 -3.206 -1.665 1.00 10.00 H new ATOM 665 N ILE A 46 8.925 -1.996 -2.829 1.00 10.00 N ATOM 666 CA ILE A 46 8.777 -0.960 -3.807 1.00 10.00 C ATOM 667 C ILE A 46 10.103 -0.715 -4.486 1.00 10.00 C ATOM 668 O ILE A 46 11.165 -0.900 -3.889 1.00 10.00 O ATOM 669 CB ILE A 46 8.325 0.358 -3.132 1.00 10.00 C ATOM 670 CG1 ILE A 46 7.214 1.040 -3.915 1.00 10.00 C ATOM 671 CG2 ILE A 46 9.493 1.301 -2.927 1.00 10.00 C ATOM 672 CD1 ILE A 46 5.843 0.475 -3.602 1.00 10.00 C ATOM 0 H ILE A 46 9.347 -1.677 -1.957 1.00 10.00 H new ATOM 0 HA ILE A 46 8.028 -1.275 -4.534 1.00 10.00 H new ATOM 0 HB ILE A 46 7.926 0.094 -2.153 1.00 10.00 H new ATOM 0 HG12 ILE A 46 7.222 2.107 -3.693 1.00 10.00 H new ATOM 0 HG13 ILE A 46 7.410 0.935 -4.982 1.00 10.00 H new ATOM 0 HG21 ILE A 46 9.142 2.217 -2.451 1.00 10.00 H new ATOM 0 HG22 ILE A 46 10.238 0.824 -2.291 1.00 10.00 H new ATOM 0 HG23 ILE A 46 9.940 1.542 -3.892 1.00 10.00 H new ATOM 0 HD11 ILE A 46 5.090 1.000 -4.190 1.00 10.00 H new ATOM 0 HD12 ILE A 46 5.822 -0.586 -3.850 1.00 10.00 H new ATOM 0 HD13 ILE A 46 5.630 0.604 -2.541 1.00 10.00 H new ATOM 684 N GLU A 47 10.040 -0.337 -5.732 1.00 10.00 N ATOM 685 CA GLU A 47 11.196 0.170 -6.419 1.00 10.00 C ATOM 686 C GLU A 47 11.225 1.678 -6.231 1.00 10.00 C ATOM 687 O GLU A 47 10.168 2.290 -6.120 1.00 10.00 O ATOM 688 CB GLU A 47 11.125 -0.252 -7.880 1.00 10.00 C ATOM 689 CG GLU A 47 10.818 -1.732 -7.986 1.00 10.00 C ATOM 690 CD GLU A 47 10.949 -2.266 -9.392 1.00 10.00 C ATOM 691 OE1 GLU A 47 12.085 -2.323 -9.906 1.00 10.00 O ATOM 692 OE2 GLU A 47 9.923 -2.665 -9.978 1.00 10.00 O ATOM 0 H GLU A 47 9.192 -0.371 -6.298 1.00 10.00 H new ATOM 0 HA GLU A 47 12.126 -0.235 -6.019 1.00 10.00 H new ATOM 0 HB2 GLU A 47 10.356 0.324 -8.395 1.00 10.00 H new ATOM 0 HB3 GLU A 47 12.071 -0.034 -8.375 1.00 10.00 H new ATOM 0 HG2 GLU A 47 11.491 -2.284 -7.330 1.00 10.00 H new ATOM 0 HG3 GLU A 47 9.804 -1.913 -7.628 1.00 10.00 H new ATOM 699 N PRO A 48 12.413 2.278 -6.078 1.00 10.00 N ATOM 700 CA PRO A 48 12.568 3.728 -5.977 1.00 10.00 C ATOM 701 C PRO A 48 11.762 4.480 -7.035 1.00 10.00 C ATOM 702 O PRO A 48 12.212 4.649 -8.169 1.00 10.00 O ATOM 703 CB PRO A 48 14.063 3.969 -6.198 1.00 10.00 C ATOM 704 CG PRO A 48 14.743 2.646 -6.058 1.00 10.00 C ATOM 705 CD PRO A 48 13.685 1.574 -5.931 1.00 10.00 C ATOM 0 HA PRO A 48 12.204 4.091 -5.016 1.00 10.00 H new ATOM 0 HB2 PRO A 48 14.244 4.393 -7.186 1.00 10.00 H new ATOM 0 HB3 PRO A 48 14.451 4.681 -5.470 1.00 10.00 H new ATOM 0 HG2 PRO A 48 15.377 2.452 -6.924 1.00 10.00 H new ATOM 0 HG3 PRO A 48 15.391 2.644 -5.182 1.00 10.00 H new ATOM 0 HD2 PRO A 48 13.804 0.809 -6.699 1.00 10.00 H new ATOM 0 HD3 PRO A 48 13.748 1.070 -4.967 1.00 10.00 H new ATOM 713 N GLY A 49 10.551 4.891 -6.677 1.00 10.00 N ATOM 714 CA GLY A 49 9.731 5.630 -7.619 1.00 10.00 C ATOM 715 C GLY A 49 8.661 4.758 -8.241 1.00 10.00 C ATOM 716 O GLY A 49 8.017 5.147 -9.215 1.00 10.00 O ATOM 0 H GLY A 49 10.126 4.729 -5.764 1.00 10.00 H new ATOM 0 HA2 GLY A 49 9.262 6.472 -7.110 1.00 10.00 H new ATOM 0 HA3 GLY A 49 10.364 6.044 -8.404 1.00 10.00 H new ATOM 720 N GLY A 50 8.478 3.570 -7.682 1.00 10.00 N ATOM 721 CA GLY A 50 7.480 2.655 -8.176 1.00 10.00 C ATOM 722 C GLY A 50 6.207 2.688 -7.362 1.00 10.00 C ATOM 723 O GLY A 50 6.083 3.470 -6.415 1.00 10.00 O ATOM 0 H GLY A 50 9.013 3.224 -6.885 1.00 10.00 H new ATOM 0 HA2 GLY A 50 7.250 2.899 -9.213 1.00 10.00 H new ATOM 0 HA3 GLY A 50 7.885 1.643 -8.169 1.00 10.00 H new ATOM 727 N TRP A 51 5.275 1.821 -7.726 1.00 10.00 N ATOM 728 CA TRP A 51 3.979 1.755 -7.076 1.00 10.00 C ATOM 729 C TRP A 51 3.753 0.399 -6.448 1.00 10.00 C ATOM 730 O TRP A 51 4.471 -0.562 -6.723 1.00 10.00 O ATOM 731 CB TRP A 51 2.858 2.017 -8.083 1.00 10.00 C ATOM 732 CG TRP A 51 2.514 3.461 -8.274 1.00 10.00 C ATOM 733 CD1 TRP A 51 3.257 4.545 -7.919 1.00 10.00 C ATOM 734 CD2 TRP A 51 1.321 3.973 -8.872 1.00 10.00 C ATOM 735 NE1 TRP A 51 2.591 5.699 -8.261 1.00 10.00 N ATOM 736 CE2 TRP A 51 1.403 5.372 -8.850 1.00 10.00 C ATOM 737 CE3 TRP A 51 0.195 3.378 -9.427 1.00 10.00 C ATOM 738 CZ2 TRP A 51 0.392 6.185 -9.354 1.00 10.00 C ATOM 739 CZ3 TRP A 51 -0.808 4.178 -9.933 1.00 10.00 C ATOM 740 CH2 TRP A 51 -0.702 5.575 -9.897 1.00 10.00 C ATOM 0 H TRP A 51 5.397 1.145 -8.480 1.00 10.00 H new ATOM 0 HA TRP A 51 3.967 2.520 -6.300 1.00 10.00 H new ATOM 0 HB2 TRP A 51 3.147 1.596 -9.046 1.00 10.00 H new ATOM 0 HB3 TRP A 51 1.964 1.485 -7.758 1.00 10.00 H new ATOM 0 HD1 TRP A 51 4.224 4.505 -7.441 1.00 10.00 H new ATOM 0 HE1 TRP A 51 2.930 6.647 -8.100 1.00 10.00 H new ATOM 0 HE3 TRP A 51 0.106 2.302 -9.462 1.00 10.00 H new ATOM 0 HZ2 TRP A 51 0.470 7.262 -9.317 1.00 10.00 H new ATOM 0 HZ3 TRP A 51 -1.687 3.722 -10.363 1.00 10.00 H new ATOM 0 HH2 TRP A 51 -1.499 6.179 -10.305 1.00 10.00 H new ATOM 751 N ALA A 52 2.736 0.342 -5.613 1.00 10.00 N ATOM 752 CA ALA A 52 2.264 -0.890 -5.036 1.00 10.00 C ATOM 753 C ALA A 52 0.750 -0.793 -4.943 1.00 10.00 C ATOM 754 O ALA A 52 0.222 0.014 -4.189 1.00 10.00 O ATOM 755 CB ALA A 52 2.892 -1.130 -3.667 1.00 10.00 C ATOM 0 H ALA A 52 2.210 1.164 -5.315 1.00 10.00 H new ATOM 0 HA ALA A 52 2.550 -1.739 -5.658 1.00 10.00 H new ATOM 0 HB1 ALA A 52 2.518 -2.067 -3.254 1.00 10.00 H new ATOM 0 HB2 ALA A 52 3.976 -1.185 -3.769 1.00 10.00 H new ATOM 0 HB3 ALA A 52 2.632 -0.310 -2.998 1.00 10.00 H new ATOM 761 N THR A 53 0.063 -1.566 -5.758 1.00 10.00 N ATOM 762 CA THR A 53 -1.386 -1.503 -5.836 1.00 10.00 C ATOM 763 C THR A 53 -2.017 -2.257 -4.690 1.00 10.00 C ATOM 764 O THR A 53 -1.666 -3.409 -4.421 1.00 10.00 O ATOM 765 CB THR A 53 -1.868 -2.116 -7.162 1.00 10.00 C ATOM 766 OG1 THR A 53 -1.212 -1.473 -8.268 1.00 10.00 O ATOM 767 CG2 THR A 53 -3.380 -2.006 -7.313 1.00 10.00 C ATOM 0 H THR A 53 0.487 -2.252 -6.382 1.00 10.00 H new ATOM 0 HA THR A 53 -1.682 -0.456 -5.781 1.00 10.00 H new ATOM 0 HB THR A 53 -1.611 -3.175 -7.155 1.00 10.00 H new ATOM 0 HG1 THR A 53 -1.851 -0.896 -8.737 1.00 10.00 H new ATOM 0 HG21 THR A 53 -3.684 -2.449 -8.261 1.00 10.00 H new ATOM 0 HG22 THR A 53 -3.867 -2.534 -6.493 1.00 10.00 H new ATOM 0 HG23 THR A 53 -3.672 -0.956 -7.293 1.00 10.00 H new ATOM 775 N PHE A 54 -2.962 -1.610 -4.029 1.00 10.00 N ATOM 776 CA PHE A 54 -3.612 -2.209 -2.888 1.00 10.00 C ATOM 777 C PHE A 54 -5.082 -1.865 -2.954 1.00 10.00 C ATOM 778 O PHE A 54 -5.440 -0.780 -3.417 1.00 10.00 O ATOM 779 CB PHE A 54 -2.967 -1.742 -1.564 1.00 10.00 C ATOM 780 CG PHE A 54 -1.525 -2.150 -1.416 1.00 10.00 C ATOM 781 CD1 PHE A 54 -1.162 -3.491 -1.437 1.00 10.00 C ATOM 782 CD2 PHE A 54 -0.528 -1.197 -1.256 1.00 10.00 C ATOM 783 CE1 PHE A 54 0.157 -3.870 -1.304 1.00 10.00 C ATOM 784 CE2 PHE A 54 0.791 -1.576 -1.123 1.00 10.00 C ATOM 785 CZ PHE A 54 1.135 -2.913 -1.149 1.00 10.00 C ATOM 0 H PHE A 54 -3.291 -0.674 -4.266 1.00 10.00 H new ATOM 0 HA PHE A 54 -3.492 -3.292 -2.914 1.00 10.00 H new ATOM 0 HB2 PHE A 54 -3.037 -0.656 -1.499 1.00 10.00 H new ATOM 0 HB3 PHE A 54 -3.538 -2.148 -0.729 1.00 10.00 H new ATOM 0 HD1 PHE A 54 -1.924 -4.247 -1.559 1.00 10.00 H new ATOM 0 HD2 PHE A 54 -0.788 -0.149 -1.236 1.00 10.00 H new ATOM 0 HE1 PHE A 54 0.423 -4.917 -1.321 1.00 10.00 H new ATOM 0 HE2 PHE A 54 1.557 -0.825 -0.998 1.00 10.00 H new ATOM 0 HZ PHE A 54 2.169 -3.208 -1.048 1.00 10.00 H new ATOM 795 N ALA A 55 -5.926 -2.808 -2.562 1.00 10.00 N ATOM 796 CA ALA A 55 -7.367 -2.641 -2.685 1.00 10.00 C ATOM 797 C ALA A 55 -7.826 -1.383 -1.977 1.00 10.00 C ATOM 798 O ALA A 55 -7.898 -1.334 -0.747 1.00 10.00 O ATOM 799 CB ALA A 55 -8.102 -3.860 -2.140 1.00 10.00 C ATOM 0 H ALA A 55 -5.638 -3.698 -2.156 1.00 10.00 H new ATOM 0 HA ALA A 55 -7.605 -2.543 -3.744 1.00 10.00 H new ATOM 0 HB1 ALA A 55 -9.177 -3.712 -2.242 1.00 10.00 H new ATOM 0 HB2 ALA A 55 -7.802 -4.746 -2.700 1.00 10.00 H new ATOM 0 HB3 ALA A 55 -7.853 -3.995 -1.087 1.00 10.00 H new ATOM 805 N GLY A 56 -8.092 -0.352 -2.769 1.00 10.00 N ATOM 806 CA GLY A 56 -8.598 0.883 -2.224 1.00 10.00 C ATOM 807 C GLY A 56 -10.010 0.711 -1.696 1.00 10.00 C ATOM 808 O GLY A 56 -10.557 -0.395 -1.742 1.00 10.00 O ATOM 0 H GLY A 56 -7.964 -0.354 -3.781 1.00 10.00 H new ATOM 0 HA2 GLY A 56 -7.945 1.224 -1.420 1.00 10.00 H new ATOM 0 HA3 GLY A 56 -8.586 1.655 -2.993 1.00 10.00 H new ATOM 812 N TYR A 57 -10.634 1.781 -1.233 1.00 10.00 N ATOM 813 CA TYR A 57 -11.930 1.640 -0.605 1.00 10.00 C ATOM 814 C TYR A 57 -13.046 1.672 -1.646 1.00 10.00 C ATOM 815 O TYR A 57 -13.477 2.729 -2.102 1.00 10.00 O ATOM 816 CB TYR A 57 -12.133 2.687 0.503 1.00 10.00 C ATOM 817 CG TYR A 57 -12.329 4.120 0.037 1.00 10.00 C ATOM 818 CD1 TYR A 57 -11.276 4.856 -0.497 1.00 10.00 C ATOM 819 CD2 TYR A 57 -13.571 4.737 0.140 1.00 10.00 C ATOM 820 CE1 TYR A 57 -11.457 6.163 -0.910 1.00 10.00 C ATOM 821 CE2 TYR A 57 -13.759 6.041 -0.274 1.00 10.00 C ATOM 822 CZ TYR A 57 -12.699 6.750 -0.797 1.00 10.00 C ATOM 823 OH TYR A 57 -12.879 8.053 -1.206 1.00 10.00 O ATOM 0 H TYR A 57 -10.273 2.734 -1.279 1.00 10.00 H new ATOM 0 HA TYR A 57 -11.970 0.664 -0.122 1.00 10.00 H new ATOM 0 HB2 TYR A 57 -13.001 2.397 1.095 1.00 10.00 H new ATOM 0 HB3 TYR A 57 -11.269 2.657 1.167 1.00 10.00 H new ATOM 0 HD1 TYR A 57 -10.302 4.399 -0.590 1.00 10.00 H new ATOM 0 HD2 TYR A 57 -14.404 4.186 0.551 1.00 10.00 H new ATOM 0 HE1 TYR A 57 -10.629 6.722 -1.320 1.00 10.00 H new ATOM 0 HE2 TYR A 57 -14.732 6.503 -0.188 1.00 10.00 H new ATOM 0 HH TYR A 57 -13.812 8.316 -1.060 1.00 10.00 H new ATOM 887 N TYR A 63 -10.626 -0.680 3.169 1.00 10.00 N ATOM 888 CA TYR A 63 -9.951 0.582 2.964 1.00 10.00 C ATOM 889 C TYR A 63 -8.616 0.536 3.676 1.00 10.00 C ATOM 890 O TYR A 63 -8.567 0.333 4.887 1.00 10.00 O ATOM 891 CB TYR A 63 -10.798 1.743 3.495 1.00 10.00 C ATOM 892 CG TYR A 63 -10.114 3.094 3.427 1.00 10.00 C ATOM 893 CD1 TYR A 63 -9.433 3.488 2.282 1.00 10.00 C ATOM 894 CD2 TYR A 63 -10.144 3.968 4.506 1.00 10.00 C ATOM 895 CE1 TYR A 63 -8.802 4.715 2.215 1.00 10.00 C ATOM 896 CE2 TYR A 63 -9.515 5.195 4.447 1.00 10.00 C ATOM 897 CZ TYR A 63 -8.872 5.577 3.307 1.00 10.00 C ATOM 898 OH TYR A 63 -8.212 6.782 3.241 1.00 10.00 O ATOM 0 HA TYR A 63 -9.798 0.744 1.897 1.00 10.00 H new ATOM 0 HB2 TYR A 63 -11.727 1.790 2.927 1.00 10.00 H new ATOM 0 HB3 TYR A 63 -11.068 1.537 4.531 1.00 10.00 H new ATOM 0 HD1 TYR A 63 -9.396 2.824 1.431 1.00 10.00 H new ATOM 0 HD2 TYR A 63 -10.668 3.683 5.406 1.00 10.00 H new ATOM 0 HE1 TYR A 63 -8.260 5.003 1.326 1.00 10.00 H new ATOM 0 HE2 TYR A 63 -9.532 5.852 5.304 1.00 10.00 H new ATOM 0 HH TYR A 63 -8.352 7.278 4.075 1.00 10.00 H new ATOM 908 N VAL A 64 -7.534 0.665 2.926 1.00 10.00 N ATOM 909 CA VAL A 64 -6.222 0.709 3.534 1.00 10.00 C ATOM 910 C VAL A 64 -6.140 1.950 4.413 1.00 10.00 C ATOM 911 O VAL A 64 -6.564 3.036 4.007 1.00 10.00 O ATOM 912 CB VAL A 64 -5.071 0.696 2.486 1.00 10.00 C ATOM 913 CG1 VAL A 64 -5.608 0.495 1.072 1.00 10.00 C ATOM 914 CG2 VAL A 64 -4.241 1.964 2.560 1.00 10.00 C ATOM 0 H VAL A 64 -7.540 0.740 1.909 1.00 10.00 H new ATOM 0 HA VAL A 64 -6.090 -0.192 4.133 1.00 10.00 H new ATOM 0 HB VAL A 64 -4.426 -0.148 2.729 1.00 10.00 H new ATOM 0 HG11 VAL A 64 -4.778 0.491 0.365 1.00 10.00 H new ATOM 0 HG12 VAL A 64 -6.138 -0.456 1.016 1.00 10.00 H new ATOM 0 HG13 VAL A 64 -6.292 1.306 0.824 1.00 10.00 H new ATOM 0 HG21 VAL A 64 -3.446 1.923 1.815 1.00 10.00 H new ATOM 0 HG22 VAL A 64 -4.877 2.827 2.364 1.00 10.00 H new ATOM 0 HG23 VAL A 64 -3.803 2.054 3.554 1.00 10.00 H new ATOM 924 N THR A 65 -5.650 1.792 5.628 1.00 10.00 N ATOM 925 CA THR A 65 -5.567 2.916 6.539 1.00 10.00 C ATOM 926 C THR A 65 -4.126 3.197 6.928 1.00 10.00 C ATOM 927 O THR A 65 -3.705 4.352 7.015 1.00 10.00 O ATOM 928 CB THR A 65 -6.403 2.668 7.819 1.00 10.00 C ATOM 929 OG1 THR A 65 -5.908 1.505 8.499 1.00 10.00 O ATOM 930 CG2 THR A 65 -7.882 2.470 7.495 1.00 10.00 C ATOM 0 H THR A 65 -5.307 0.908 6.003 1.00 10.00 H new ATOM 0 HA THR A 65 -5.973 3.782 6.015 1.00 10.00 H new ATOM 0 HB THR A 65 -6.308 3.547 8.456 1.00 10.00 H new ATOM 0 HG1 THR A 65 -5.805 0.771 7.858 1.00 10.00 H new ATOM 0 HG21 THR A 65 -8.437 2.299 8.417 1.00 10.00 H new ATOM 0 HG22 THR A 65 -8.268 3.361 6.999 1.00 10.00 H new ATOM 0 HG23 THR A 65 -7.998 1.609 6.837 1.00 10.00 H new ATOM 938 N GLY A 66 -3.361 2.141 7.133 1.00 10.00 N ATOM 939 CA GLY A 66 -2.014 2.317 7.625 1.00 10.00 C ATOM 940 C GLY A 66 -0.985 1.584 6.810 1.00 10.00 C ATOM 941 O GLY A 66 -1.059 0.368 6.633 1.00 10.00 O ATOM 0 H GLY A 66 -3.643 1.174 6.970 1.00 10.00 H new ATOM 0 HA2 GLY A 66 -1.773 3.380 7.632 1.00 10.00 H new ATOM 0 HA3 GLY A 66 -1.963 1.972 8.658 1.00 10.00 H new ATOM 945 N LEU A 67 -0.032 2.338 6.307 1.00 10.00 N ATOM 946 CA LEU A 67 1.106 1.771 5.620 1.00 10.00 C ATOM 947 C LEU A 67 2.177 1.433 6.636 1.00 10.00 C ATOM 948 O LEU A 67 2.358 2.140 7.628 1.00 10.00 O ATOM 949 CB LEU A 67 1.654 2.743 4.573 1.00 10.00 C ATOM 950 CG LEU A 67 1.239 2.471 3.122 1.00 10.00 C ATOM 951 CD1 LEU A 67 1.487 3.704 2.286 1.00 10.00 C ATOM 952 CD2 LEU A 67 2.015 1.302 2.529 1.00 10.00 C ATOM 0 H LEU A 67 -0.024 3.356 6.363 1.00 10.00 H new ATOM 0 HA LEU A 67 0.793 0.866 5.100 1.00 10.00 H new ATOM 0 HB2 LEU A 67 1.334 3.751 4.839 1.00 10.00 H new ATOM 0 HB3 LEU A 67 2.743 2.729 4.628 1.00 10.00 H new ATOM 0 HG LEU A 67 0.179 2.217 3.118 1.00 10.00 H new ATOM 0 HD11 LEU A 67 1.192 3.510 1.255 1.00 10.00 H new ATOM 0 HD12 LEU A 67 0.902 4.535 2.681 1.00 10.00 H new ATOM 0 HD13 LEU A 67 2.546 3.958 2.318 1.00 10.00 H new ATOM 0 HD21 LEU A 67 1.695 1.138 1.500 1.00 10.00 H new ATOM 0 HD22 LEU A 67 3.081 1.527 2.546 1.00 10.00 H new ATOM 0 HD23 LEU A 67 1.824 0.404 3.116 1.00 10.00 H new ATOM 964 N HIS A 68 2.877 0.356 6.392 1.00 10.00 N ATOM 965 CA HIS A 68 3.852 -0.160 7.329 1.00 10.00 C ATOM 966 C HIS A 68 5.099 -0.617 6.596 1.00 10.00 C ATOM 967 O HIS A 68 5.049 -0.868 5.395 1.00 10.00 O ATOM 968 CB HIS A 68 3.265 -1.354 8.057 1.00 10.00 C ATOM 969 CG HIS A 68 2.413 -1.023 9.244 1.00 10.00 C ATOM 970 ND1 HIS A 68 2.722 -1.411 10.532 1.00 10.00 N ATOM 971 CD2 HIS A 68 1.235 -0.362 9.328 1.00 10.00 C ATOM 972 CE1 HIS A 68 1.771 -1.001 11.353 1.00 10.00 C ATOM 973 NE2 HIS A 68 0.860 -0.363 10.647 1.00 10.00 N ATOM 0 H HIS A 68 2.790 -0.193 5.537 1.00 10.00 H new ATOM 0 HA HIS A 68 4.110 0.632 8.033 1.00 10.00 H new ATOM 0 HB2 HIS A 68 2.668 -1.932 7.351 1.00 10.00 H new ATOM 0 HB3 HIS A 68 4.082 -1.997 8.385 1.00 10.00 H new ATOM 0 HD2 HIS A 68 0.691 0.084 8.508 1.00 10.00 H new ATOM 0 HE1 HIS A 68 1.745 -1.162 12.421 1.00 10.00 H new ATOM 0 HE2 HIS A 68 0.012 0.062 11.021 1.00 10.00 H new ATOM 982 N THR A 69 6.215 -0.721 7.301 1.00 10.00 N ATOM 983 CA THR A 69 7.428 -1.238 6.699 1.00 10.00 C ATOM 984 C THR A 69 7.451 -2.756 6.731 1.00 10.00 C ATOM 985 O THR A 69 7.314 -3.372 7.787 1.00 10.00 O ATOM 986 CB THR A 69 8.689 -0.711 7.393 1.00 10.00 C ATOM 987 OG1 THR A 69 8.328 0.142 8.492 1.00 10.00 O ATOM 988 CG2 THR A 69 9.564 0.045 6.406 1.00 10.00 C ATOM 0 H THR A 69 6.303 -0.456 8.282 1.00 10.00 H new ATOM 0 HA THR A 69 7.427 -0.890 5.666 1.00 10.00 H new ATOM 0 HB THR A 69 9.255 -1.560 7.776 1.00 10.00 H new ATOM 0 HG1 THR A 69 9.140 0.472 8.930 1.00 10.00 H new ATOM 0 HG21 THR A 69 10.455 0.412 6.916 1.00 10.00 H new ATOM 0 HG22 THR A 69 9.859 -0.622 5.596 1.00 10.00 H new ATOM 0 HG23 THR A 69 9.007 0.888 5.997 1.00 10.00 H new ATOM 996 N CYS A 70 7.623 -3.345 5.570 1.00 10.00 N ATOM 997 CA CYS A 70 7.761 -4.779 5.443 1.00 10.00 C ATOM 998 C CYS A 70 9.247 -5.130 5.414 1.00 10.00 C ATOM 999 O CYS A 70 10.092 -4.240 5.367 1.00 10.00 O ATOM 1000 CB CYS A 70 7.049 -5.264 4.168 1.00 10.00 C ATOM 1001 SG CYS A 70 7.209 -7.051 3.815 1.00 10.00 S ATOM 0 H CYS A 70 7.671 -2.842 4.684 1.00 10.00 H new ATOM 0 HA CYS A 70 7.297 -5.279 6.293 1.00 10.00 H new ATOM 0 HB2 CYS A 70 5.990 -5.020 4.248 1.00 10.00 H new ATOM 0 HB3 CYS A 70 7.442 -4.706 3.318 1.00 10.00 H new ATOM 1006 N ASP A 71 9.563 -6.407 5.448 1.00 10.00 N ATOM 1007 CA ASP A 71 10.931 -6.859 5.273 1.00 10.00 C ATOM 1008 C ASP A 71 10.920 -8.063 4.363 1.00 10.00 C ATOM 1009 O ASP A 71 9.939 -8.788 4.365 1.00 10.00 O ATOM 1010 CB ASP A 71 11.589 -7.220 6.613 1.00 10.00 C ATOM 1011 CG ASP A 71 10.890 -8.338 7.358 1.00 10.00 C ATOM 1012 OD1 ASP A 71 9.881 -8.057 8.038 1.00 10.00 O ATOM 1013 OD2 ASP A 71 11.318 -9.505 7.234 1.00 10.00 O ATOM 0 H ASP A 71 8.887 -7.157 5.596 1.00 10.00 H new ATOM 0 HA ASP A 71 11.516 -6.050 4.835 1.00 10.00 H new ATOM 0 HB2 ASP A 71 12.624 -7.509 6.432 1.00 10.00 H new ATOM 0 HB3 ASP A 71 11.612 -6.333 7.246 1.00 10.00 H new