USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 352 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= -0.0216 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot -101:sc= 0.0354 USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=-0.015) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 61:sc= 0.405 USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 CYS SG : rot -73:sc= 0.488 USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 GLN : amide:sc= -0.056 X(o=-0.056,f=-0.0026) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 THR OG1 : rot -48:sc= 1.21 USER MOD Single : A 59 GLN : amide:sc= -0.246 K(o=-0.25,f=-2.9!) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 30 N ASP A 3 18.593 -2.335 -7.082 1.00 0.00 N ATOM 31 CA ASP A 3 17.387 -2.676 -6.335 1.00 0.00 C ATOM 32 C ASP A 3 16.300 -1.630 -6.554 1.00 0.00 C ATOM 33 O ASP A 3 16.533 -0.606 -7.196 1.00 0.00 O ATOM 34 CB ASP A 3 17.705 -2.794 -4.843 1.00 0.00 C ATOM 35 CG ASP A 3 18.587 -1.665 -4.344 1.00 0.00 C ATOM 36 OD1 ASP A 3 18.442 -0.531 -4.846 1.00 0.00 O ATOM 37 OD2 ASP A 3 19.423 -1.916 -3.450 1.00 0.00 O ATOM 0 HA ASP A 3 17.021 -3.636 -6.699 1.00 0.00 H new ATOM 0 HB2 ASP A 3 16.774 -2.801 -4.276 1.00 0.00 H new ATOM 0 HB3 ASP A 3 18.200 -3.747 -4.655 1.00 0.00 H new ATOM 42 N VAL A 4 15.111 -1.889 -6.016 1.00 0.00 N ATOM 43 CA VAL A 4 13.995 -0.960 -6.155 1.00 0.00 C ATOM 44 C VAL A 4 14.165 0.231 -5.218 1.00 0.00 C ATOM 45 O VAL A 4 13.745 0.191 -4.061 1.00 0.00 O ATOM 46 CB VAL A 4 12.642 -1.641 -5.869 1.00 0.00 C ATOM 47 CG1 VAL A 4 11.496 -0.797 -6.409 1.00 0.00 C ATOM 48 CG2 VAL A 4 12.607 -3.040 -6.463 1.00 0.00 C ATOM 0 H VAL A 4 14.897 -2.731 -5.482 1.00 0.00 H new ATOM 0 HA VAL A 4 13.996 -0.616 -7.189 1.00 0.00 H new ATOM 0 HB VAL A 4 12.524 -1.729 -4.789 1.00 0.00 H new ATOM 0 HG11 VAL A 4 10.548 -1.293 -6.198 1.00 0.00 H new ATOM 0 HG12 VAL A 4 11.508 0.182 -5.930 1.00 0.00 H new ATOM 0 HG13 VAL A 4 11.610 -0.675 -7.486 1.00 0.00 H new ATOM 0 HG21 VAL A 4 11.643 -3.502 -6.249 1.00 0.00 H new ATOM 0 HG22 VAL A 4 12.750 -2.981 -7.542 1.00 0.00 H new ATOM 0 HG23 VAL A 4 13.403 -3.642 -6.024 1.00 0.00 H new ATOM 58 N LYS A 5 14.795 1.285 -5.726 1.00 0.00 N ATOM 59 CA LYS A 5 15.035 2.487 -4.936 1.00 0.00 C ATOM 60 C LYS A 5 13.942 3.527 -5.157 1.00 0.00 C ATOM 61 O LYS A 5 13.627 3.882 -6.293 1.00 0.00 O ATOM 62 CB LYS A 5 16.393 3.091 -5.293 1.00 0.00 C ATOM 63 CG LYS A 5 17.416 2.997 -4.173 1.00 0.00 C ATOM 64 CD LYS A 5 18.835 2.954 -4.718 1.00 0.00 C ATOM 65 CE LYS A 5 19.271 4.310 -5.251 1.00 0.00 C ATOM 66 NZ LYS A 5 20.614 4.251 -5.890 1.00 0.00 N ATOM 0 H LYS A 5 15.149 1.331 -6.682 1.00 0.00 H new ATOM 0 HA LYS A 5 15.027 2.198 -3.885 1.00 0.00 H new ATOM 0 HB2 LYS A 5 16.785 2.585 -6.175 1.00 0.00 H new ATOM 0 HB3 LYS A 5 16.256 4.139 -5.561 1.00 0.00 H new ATOM 0 HG2 LYS A 5 17.307 3.852 -3.506 1.00 0.00 H new ATOM 0 HG3 LYS A 5 17.226 2.103 -3.579 1.00 0.00 H new ATOM 0 HD2 LYS A 5 19.518 2.635 -3.931 1.00 0.00 H new ATOM 0 HD3 LYS A 5 18.897 2.212 -5.514 1.00 0.00 H new ATOM 0 HE2 LYS A 5 18.540 4.667 -5.976 1.00 0.00 H new ATOM 0 HE3 LYS A 5 19.289 5.032 -4.435 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 20.874 5.195 -6.240 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 21.317 3.935 -5.192 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 20.591 3.581 -6.685 1.00 0.00 H new ATOM 80 N CYS A 6 13.381 4.023 -4.060 1.00 0.00 N ATOM 81 CA CYS A 6 12.337 5.038 -4.121 1.00 0.00 C ATOM 82 C CYS A 6 12.806 6.310 -3.425 1.00 0.00 C ATOM 83 O CYS A 6 13.134 6.290 -2.239 1.00 0.00 O ATOM 84 CB CYS A 6 11.051 4.523 -3.472 1.00 0.00 C ATOM 85 SG CYS A 6 9.910 3.702 -4.631 1.00 0.00 S ATOM 0 H CYS A 6 13.633 3.737 -3.114 1.00 0.00 H new ATOM 0 HA CYS A 6 12.129 5.263 -5.167 1.00 0.00 H new ATOM 0 HB2 CYS A 6 11.312 3.823 -2.679 1.00 0.00 H new ATOM 0 HB3 CYS A 6 10.534 5.359 -3.001 1.00 0.00 H new ATOM 90 N ASP A 7 12.851 7.410 -4.172 1.00 0.00 N ATOM 91 CA ASP A 7 13.297 8.688 -3.625 1.00 0.00 C ATOM 92 C ASP A 7 14.749 8.591 -3.164 1.00 0.00 C ATOM 93 O ASP A 7 15.486 7.703 -3.598 1.00 0.00 O ATOM 94 CB ASP A 7 12.399 9.118 -2.462 1.00 0.00 C ATOM 95 CG ASP A 7 12.242 10.623 -2.379 1.00 0.00 C ATOM 96 OD1 ASP A 7 11.598 11.203 -3.278 1.00 0.00 O ATOM 97 OD2 ASP A 7 12.762 11.222 -1.415 1.00 0.00 O ATOM 0 H ASP A 7 12.585 7.442 -5.156 1.00 0.00 H new ATOM 0 HA ASP A 7 13.229 9.441 -4.411 1.00 0.00 H new ATOM 0 HB2 ASP A 7 11.417 8.659 -2.576 1.00 0.00 H new ATOM 0 HB3 ASP A 7 12.818 8.747 -1.527 1.00 0.00 H new ATOM 102 N MET A 8 15.160 9.502 -2.288 1.00 0.00 N ATOM 103 CA MET A 8 16.529 9.509 -1.779 1.00 0.00 C ATOM 104 C MET A 8 16.555 9.318 -0.265 1.00 0.00 C ATOM 105 O MET A 8 17.280 10.016 0.444 1.00 0.00 O ATOM 106 CB MET A 8 17.228 10.821 -2.149 1.00 0.00 C ATOM 107 CG MET A 8 16.674 11.478 -3.402 1.00 0.00 C ATOM 108 SD MET A 8 16.766 13.278 -3.339 1.00 0.00 S ATOM 109 CE MET A 8 15.514 13.722 -4.541 1.00 0.00 C ATOM 0 H MET A 8 14.567 10.244 -1.916 1.00 0.00 H new ATOM 0 HA MET A 8 17.061 8.676 -2.240 1.00 0.00 H new ATOM 0 HB2 MET A 8 17.139 11.517 -1.315 1.00 0.00 H new ATOM 0 HB3 MET A 8 18.291 10.628 -2.291 1.00 0.00 H new ATOM 0 HG2 MET A 8 17.227 11.120 -4.270 1.00 0.00 H new ATOM 0 HG3 MET A 8 15.636 11.175 -3.538 1.00 0.00 H new ATOM 0 HE1 MET A 8 15.451 14.808 -4.616 1.00 0.00 H new ATOM 0 HE2 MET A 8 15.779 13.306 -5.513 1.00 0.00 H new ATOM 0 HE3 MET A 8 14.550 13.323 -4.226 1.00 0.00 H new ATOM 119 N GLU A 9 15.763 8.367 0.226 1.00 0.00 N ATOM 120 CA GLU A 9 15.704 8.090 1.659 1.00 0.00 C ATOM 121 C GLU A 9 15.093 6.717 1.933 1.00 0.00 C ATOM 122 O GLU A 9 14.584 6.461 3.025 1.00 0.00 O ATOM 123 CB GLU A 9 14.892 9.172 2.375 1.00 0.00 C ATOM 124 CG GLU A 9 15.751 10.202 3.093 1.00 0.00 C ATOM 125 CD GLU A 9 15.543 10.188 4.594 1.00 0.00 C ATOM 126 OE1 GLU A 9 15.974 9.213 5.245 1.00 0.00 O ATOM 127 OE2 GLU A 9 14.950 11.153 5.120 1.00 0.00 O ATOM 0 H GLU A 9 15.156 7.778 -0.344 1.00 0.00 H new ATOM 0 HA GLU A 9 16.725 8.093 2.042 1.00 0.00 H new ATOM 0 HB2 GLU A 9 14.260 9.682 1.648 1.00 0.00 H new ATOM 0 HB3 GLU A 9 14.228 8.698 3.097 1.00 0.00 H new ATOM 0 HG2 GLU A 9 16.801 10.011 2.873 1.00 0.00 H new ATOM 0 HG3 GLU A 9 15.520 11.195 2.707 1.00 0.00 H new ATOM 134 N VAL A 10 15.150 5.836 0.938 1.00 0.00 N ATOM 135 CA VAL A 10 14.605 4.490 1.079 1.00 0.00 C ATOM 136 C VAL A 10 15.406 3.486 0.251 1.00 0.00 C ATOM 137 O VAL A 10 16.107 3.861 -0.687 1.00 0.00 O ATOM 138 CB VAL A 10 13.110 4.442 0.676 1.00 0.00 C ATOM 139 CG1 VAL A 10 12.905 3.704 -0.642 1.00 0.00 C ATOM 140 CG2 VAL A 10 12.283 3.802 1.781 1.00 0.00 C ATOM 0 H VAL A 10 15.567 6.030 0.028 1.00 0.00 H new ATOM 0 HA VAL A 10 14.684 4.215 2.131 1.00 0.00 H new ATOM 0 HB VAL A 10 12.773 5.469 0.533 1.00 0.00 H new ATOM 0 HG11 VAL A 10 11.844 3.691 -0.891 1.00 0.00 H new ATOM 0 HG12 VAL A 10 13.457 4.212 -1.433 1.00 0.00 H new ATOM 0 HG13 VAL A 10 13.267 2.680 -0.546 1.00 0.00 H new ATOM 0 HG21 VAL A 10 11.235 3.776 1.482 1.00 0.00 H new ATOM 0 HG22 VAL A 10 12.636 2.786 1.957 1.00 0.00 H new ATOM 0 HG23 VAL A 10 12.385 4.385 2.696 1.00 0.00 H new ATOM 150 N SER A 11 15.294 2.210 0.609 1.00 0.00 N ATOM 151 CA SER A 11 16.006 1.150 -0.098 1.00 0.00 C ATOM 152 C SER A 11 15.248 -0.169 -0.005 1.00 0.00 C ATOM 153 O SER A 11 15.449 -0.950 0.926 1.00 0.00 O ATOM 154 CB SER A 11 17.417 0.990 0.473 1.00 0.00 C ATOM 155 OG SER A 11 17.958 -0.279 0.149 1.00 0.00 O ATOM 0 H SER A 11 14.717 1.885 1.385 1.00 0.00 H new ATOM 0 HA SER A 11 16.078 1.429 -1.149 1.00 0.00 H new ATOM 0 HB2 SER A 11 18.063 1.775 0.080 1.00 0.00 H new ATOM 0 HB3 SER A 11 17.390 1.112 1.556 1.00 0.00 H new ATOM 0 HG SER A 11 18.860 -0.355 0.524 1.00 0.00 H new ATOM 161 N CYS A 12 14.377 -0.410 -0.981 1.00 0.00 N ATOM 162 CA CYS A 12 13.584 -1.635 -1.022 1.00 0.00 C ATOM 163 C CYS A 12 14.127 -2.585 -2.086 1.00 0.00 C ATOM 164 O CYS A 12 13.761 -2.489 -3.256 1.00 0.00 O ATOM 165 CB CYS A 12 12.118 -1.307 -1.309 1.00 0.00 C ATOM 166 SG CYS A 12 11.535 0.232 -0.529 1.00 0.00 S ATOM 0 H CYS A 12 14.202 0.229 -1.756 1.00 0.00 H new ATOM 0 HA CYS A 12 13.652 -2.124 -0.050 1.00 0.00 H new ATOM 0 HB2 CYS A 12 11.978 -1.231 -2.387 1.00 0.00 H new ATOM 0 HB3 CYS A 12 11.497 -2.134 -0.965 1.00 0.00 H new ATOM 171 N PRO A 13 15.019 -3.511 -1.697 1.00 0.00 N ATOM 172 CA PRO A 13 15.617 -4.469 -2.628 1.00 0.00 C ATOM 173 C PRO A 13 14.684 -5.626 -2.973 1.00 0.00 C ATOM 174 O PRO A 13 13.473 -5.551 -2.755 1.00 0.00 O ATOM 175 CB PRO A 13 16.838 -4.968 -1.859 1.00 0.00 C ATOM 176 CG PRO A 13 16.420 -4.901 -0.432 1.00 0.00 C ATOM 177 CD PRO A 13 15.527 -3.694 -0.321 1.00 0.00 C ATOM 0 HA PRO A 13 15.849 -4.015 -3.591 1.00 0.00 H new ATOM 0 HB2 PRO A 13 17.104 -5.984 -2.149 1.00 0.00 H new ATOM 0 HB3 PRO A 13 17.711 -4.344 -2.048 1.00 0.00 H new ATOM 0 HG2 PRO A 13 15.891 -5.807 -0.137 1.00 0.00 H new ATOM 0 HG3 PRO A 13 17.285 -4.809 0.225 1.00 0.00 H new ATOM 0 HD2 PRO A 13 14.715 -3.859 0.388 1.00 0.00 H new ATOM 0 HD3 PRO A 13 16.077 -2.818 0.023 1.00 0.00 H new ATOM 185 N ASP A 14 15.260 -6.691 -3.524 1.00 0.00 N ATOM 186 CA ASP A 14 14.493 -7.868 -3.916 1.00 0.00 C ATOM 187 C ASP A 14 13.642 -8.390 -2.766 1.00 0.00 C ATOM 188 O ASP A 14 14.131 -8.583 -1.652 1.00 0.00 O ATOM 189 CB ASP A 14 15.429 -8.970 -4.414 1.00 0.00 C ATOM 190 CG ASP A 14 15.684 -8.882 -5.906 1.00 0.00 C ATOM 191 OD1 ASP A 14 16.507 -8.039 -6.318 1.00 0.00 O ATOM 192 OD2 ASP A 14 15.060 -9.656 -6.663 1.00 0.00 O ATOM 0 H ASP A 14 16.260 -6.762 -3.709 1.00 0.00 H new ATOM 0 HA ASP A 14 13.823 -7.572 -4.723 1.00 0.00 H new ATOM 0 HB2 ASP A 14 16.378 -8.905 -3.882 1.00 0.00 H new ATOM 0 HB3 ASP A 14 14.998 -9.943 -4.179 1.00 0.00 H new ATOM 197 N GLY A 15 12.363 -8.618 -3.049 1.00 0.00 N ATOM 198 CA GLY A 15 11.454 -9.118 -2.038 1.00 0.00 C ATOM 199 C GLY A 15 10.776 -8.007 -1.265 1.00 0.00 C ATOM 200 O GLY A 15 9.963 -8.269 -0.379 1.00 0.00 O ATOM 0 H GLY A 15 11.940 -8.464 -3.965 1.00 0.00 H new ATOM 0 HA2 GLY A 15 10.696 -9.741 -2.512 1.00 0.00 H new ATOM 0 HA3 GLY A 15 12.002 -9.756 -1.345 1.00 0.00 H new ATOM 204 N TYR A 16 11.113 -6.762 -1.592 1.00 0.00 N ATOM 205 CA TYR A 16 10.530 -5.613 -0.909 1.00 0.00 C ATOM 206 C TYR A 16 9.661 -4.783 -1.844 1.00 0.00 C ATOM 207 O TYR A 16 9.853 -4.786 -3.061 1.00 0.00 O ATOM 208 CB TYR A 16 11.635 -4.732 -0.328 1.00 0.00 C ATOM 209 CG TYR A 16 12.399 -5.383 0.798 1.00 0.00 C ATOM 210 CD1 TYR A 16 13.419 -6.288 0.536 1.00 0.00 C ATOM 211 CD2 TYR A 16 12.099 -5.094 2.120 1.00 0.00 C ATOM 212 CE1 TYR A 16 14.118 -6.889 1.562 1.00 0.00 C ATOM 213 CE2 TYR A 16 12.794 -5.689 3.154 1.00 0.00 C ATOM 214 CZ TYR A 16 13.804 -6.587 2.871 1.00 0.00 C ATOM 215 OH TYR A 16 14.499 -7.182 3.897 1.00 0.00 O ATOM 0 H TYR A 16 11.784 -6.525 -2.323 1.00 0.00 H new ATOM 0 HA TYR A 16 9.899 -5.995 -0.106 1.00 0.00 H new ATOM 0 HB2 TYR A 16 12.332 -4.467 -1.123 1.00 0.00 H new ATOM 0 HB3 TYR A 16 11.195 -3.803 0.033 1.00 0.00 H new ATOM 0 HD1 TYR A 16 13.669 -6.525 -0.488 1.00 0.00 H new ATOM 0 HD2 TYR A 16 11.309 -4.392 2.345 1.00 0.00 H new ATOM 0 HE1 TYR A 16 14.907 -7.593 1.342 1.00 0.00 H new ATOM 0 HE2 TYR A 16 12.549 -5.453 4.179 1.00 0.00 H new ATOM 0 HH TYR A 16 14.154 -6.860 4.756 1.00 0.00 H new ATOM 225 N THR A 17 8.717 -4.055 -1.257 1.00 0.00 N ATOM 226 CA THR A 17 7.826 -3.191 -2.018 1.00 0.00 C ATOM 227 C THR A 17 7.952 -1.753 -1.530 1.00 0.00 C ATOM 228 O THR A 17 8.207 -1.514 -0.347 1.00 0.00 O ATOM 229 CB THR A 17 6.355 -3.643 -1.916 1.00 0.00 C ATOM 230 OG1 THR A 17 5.543 -2.870 -2.807 1.00 0.00 O ATOM 231 CG2 THR A 17 5.832 -3.496 -0.495 1.00 0.00 C ATOM 0 H THR A 17 8.550 -4.047 -0.251 1.00 0.00 H new ATOM 0 HA THR A 17 8.124 -3.257 -3.064 1.00 0.00 H new ATOM 0 HB THR A 17 6.306 -4.696 -2.194 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.068 -2.178 -2.300 1.00 0.00 H new ATOM 0 HG21 THR A 17 4.793 -3.822 -0.454 1.00 0.00 H new ATOM 0 HG22 THR A 17 6.431 -4.109 0.178 1.00 0.00 H new ATOM 0 HG23 THR A 17 5.897 -2.452 -0.190 1.00 0.00 H new ATOM 239 N CYS A 18 7.796 -0.804 -2.443 1.00 0.00 N ATOM 240 CA CYS A 18 7.917 0.609 -2.104 1.00 0.00 C ATOM 241 C CYS A 18 6.551 1.290 -2.039 1.00 0.00 C ATOM 242 O CYS A 18 5.880 1.459 -3.057 1.00 0.00 O ATOM 243 CB CYS A 18 8.817 1.306 -3.128 1.00 0.00 C ATOM 244 SG CYS A 18 8.398 3.050 -3.443 1.00 0.00 S ATOM 0 H CYS A 18 7.585 -0.986 -3.424 1.00 0.00 H new ATOM 0 HA CYS A 18 8.366 0.687 -1.114 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.849 1.251 -2.782 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.766 0.758 -4.069 1.00 0.00 H new ATOM 249 N CYS A 19 6.152 1.683 -0.831 1.00 0.00 N ATOM 250 CA CYS A 19 4.871 2.355 -0.623 1.00 0.00 C ATOM 251 C CYS A 19 5.029 3.530 0.336 1.00 0.00 C ATOM 252 O CYS A 19 5.724 3.427 1.347 1.00 0.00 O ATOM 253 CB CYS A 19 3.830 1.387 -0.056 1.00 0.00 C ATOM 254 SG CYS A 19 3.907 -0.304 -0.734 1.00 0.00 S ATOM 0 H CYS A 19 6.698 1.547 0.020 1.00 0.00 H new ATOM 0 HA CYS A 19 4.532 2.719 -1.593 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.954 1.335 1.026 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.836 1.794 -0.244 1.00 0.00 H new ATOM 259 N ARG A 20 4.368 4.640 0.023 1.00 0.00 N ATOM 260 CA ARG A 20 4.427 5.824 0.873 1.00 0.00 C ATOM 261 C ARG A 20 3.839 5.518 2.246 1.00 0.00 C ATOM 262 O ARG A 20 2.990 4.638 2.383 1.00 0.00 O ATOM 263 CB ARG A 20 3.665 6.982 0.225 1.00 0.00 C ATOM 264 CG ARG A 20 4.503 7.812 -0.735 1.00 0.00 C ATOM 265 CD ARG A 20 5.342 8.844 -0.002 1.00 0.00 C ATOM 266 NE ARG A 20 5.495 10.076 -0.773 1.00 0.00 N ATOM 267 CZ ARG A 20 4.495 10.911 -1.042 1.00 0.00 C ATOM 268 NH1 ARG A 20 3.270 10.652 -0.603 1.00 0.00 N ATOM 269 NH2 ARG A 20 4.721 12.011 -1.750 1.00 0.00 N ATOM 0 H ARG A 20 3.788 4.744 -0.809 1.00 0.00 H new ATOM 0 HA ARG A 20 5.471 6.113 0.992 1.00 0.00 H new ATOM 0 HB2 ARG A 20 2.805 6.582 -0.312 1.00 0.00 H new ATOM 0 HB3 ARG A 20 3.277 7.633 1.009 1.00 0.00 H new ATOM 0 HG2 ARG A 20 5.155 7.155 -1.310 1.00 0.00 H new ATOM 0 HG3 ARG A 20 3.849 8.315 -1.448 1.00 0.00 H new ATOM 0 HD2 ARG A 20 4.878 9.073 0.957 1.00 0.00 H new ATOM 0 HD3 ARG A 20 6.326 8.426 0.211 1.00 0.00 H new ATOM 0 HE ARG A 20 6.423 10.309 -1.126 1.00 0.00 H new ATOM 0 HH11 ARG A 20 3.092 9.809 -0.057 1.00 0.00 H new ATOM 0 HH12 ARG A 20 2.507 11.295 -0.812 1.00 0.00 H new ATOM 0 HH21 ARG A 20 5.661 12.216 -2.088 1.00 0.00 H new ATOM 0 HH22 ARG A 20 3.954 12.651 -1.956 1.00 0.00 H new ATOM 283 N LEU A 21 4.293 6.247 3.259 1.00 0.00 N ATOM 284 CA LEU A 21 3.809 6.045 4.620 1.00 0.00 C ATOM 285 C LEU A 21 2.873 7.178 5.033 1.00 0.00 C ATOM 286 O LEU A 21 1.692 7.176 4.684 1.00 0.00 O ATOM 287 CB LEU A 21 4.987 5.947 5.592 1.00 0.00 C ATOM 288 CG LEU A 21 5.962 4.800 5.318 1.00 0.00 C ATOM 289 CD1 LEU A 21 7.249 4.996 6.103 1.00 0.00 C ATOM 290 CD2 LEU A 21 5.323 3.463 5.666 1.00 0.00 C ATOM 0 H LEU A 21 4.994 6.982 3.164 1.00 0.00 H new ATOM 0 HA LEU A 21 3.250 5.110 4.651 1.00 0.00 H new ATOM 0 HB2 LEU A 21 5.539 6.886 5.565 1.00 0.00 H new ATOM 0 HB3 LEU A 21 4.595 5.836 6.603 1.00 0.00 H new ATOM 0 HG LEU A 21 6.204 4.800 4.255 1.00 0.00 H new ATOM 0 HD11 LEU A 21 7.931 4.171 5.896 1.00 0.00 H new ATOM 0 HD12 LEU A 21 7.716 5.935 5.807 1.00 0.00 H new ATOM 0 HD13 LEU A 21 7.024 5.022 7.169 1.00 0.00 H new ATOM 0 HD21 LEU A 21 6.030 2.658 5.465 1.00 0.00 H new ATOM 0 HD22 LEU A 21 5.052 3.453 6.722 1.00 0.00 H new ATOM 0 HD23 LEU A 21 4.428 3.319 5.061 1.00 0.00 H new ATOM 302 N GLN A 22 3.407 8.150 5.767 1.00 0.00 N ATOM 303 CA GLN A 22 2.618 9.290 6.212 1.00 0.00 C ATOM 304 C GLN A 22 2.763 10.444 5.228 1.00 0.00 C ATOM 305 O GLN A 22 2.732 11.613 5.615 1.00 0.00 O ATOM 306 CB GLN A 22 3.056 9.735 7.610 1.00 0.00 C ATOM 307 CG GLN A 22 4.560 9.684 7.828 1.00 0.00 C ATOM 308 CD GLN A 22 4.977 10.287 9.156 1.00 0.00 C ATOM 309 OE1 GLN A 22 4.673 11.444 9.448 1.00 0.00 O ATOM 310 NE2 GLN A 22 5.678 9.503 9.967 1.00 0.00 N ATOM 0 H GLN A 22 4.382 8.169 6.065 1.00 0.00 H new ATOM 0 HA GLN A 22 1.571 8.989 6.256 1.00 0.00 H new ATOM 0 HB2 GLN A 22 2.708 10.753 7.783 1.00 0.00 H new ATOM 0 HB3 GLN A 22 2.569 9.102 8.352 1.00 0.00 H new ATOM 0 HG2 GLN A 22 4.895 8.648 7.782 1.00 0.00 H new ATOM 0 HG3 GLN A 22 5.059 10.217 7.018 1.00 0.00 H new ATOM 0 HE21 GLN A 22 5.907 8.550 9.683 1.00 0.00 H new ATOM 0 HE22 GLN A 22 5.987 9.853 10.874 1.00 0.00 H new ATOM 319 N SER A 23 2.933 10.100 3.951 1.00 0.00 N ATOM 320 CA SER A 23 3.095 11.098 2.899 1.00 0.00 C ATOM 321 C SER A 23 4.352 11.928 3.132 1.00 0.00 C ATOM 322 O SER A 23 4.578 12.937 2.463 1.00 0.00 O ATOM 323 CB SER A 23 1.871 12.009 2.833 1.00 0.00 C ATOM 324 OG SER A 23 1.628 12.448 1.508 1.00 0.00 O ATOM 0 H SER A 23 2.962 9.135 3.622 1.00 0.00 H new ATOM 0 HA SER A 23 3.195 10.575 1.948 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.997 11.476 3.208 1.00 0.00 H new ATOM 0 HB3 SER A 23 2.021 12.871 3.483 1.00 0.00 H new ATOM 0 HG SER A 23 0.838 13.028 1.495 1.00 0.00 H new ATOM 330 N GLY A 24 5.165 11.494 4.089 1.00 0.00 N ATOM 331 CA GLY A 24 6.390 12.200 4.405 1.00 0.00 C ATOM 332 C GLY A 24 7.617 11.457 3.924 1.00 0.00 C ATOM 333 O GLY A 24 8.710 12.021 3.858 1.00 0.00 O ATOM 0 H GLY A 24 4.995 10.661 4.653 1.00 0.00 H new ATOM 0 HA2 GLY A 24 6.365 13.190 3.950 1.00 0.00 H new ATOM 0 HA3 GLY A 24 6.455 12.347 5.483 1.00 0.00 H new ATOM 337 N ALA A 25 7.432 10.186 3.592 1.00 0.00 N ATOM 338 CA ALA A 25 8.525 9.349 3.116 1.00 0.00 C ATOM 339 C ALA A 25 7.997 8.034 2.555 1.00 0.00 C ATOM 340 O ALA A 25 6.791 7.790 2.553 1.00 0.00 O ATOM 341 CB ALA A 25 9.517 9.085 4.239 1.00 0.00 C ATOM 0 H ALA A 25 6.531 9.711 3.644 1.00 0.00 H new ATOM 0 HA ALA A 25 9.037 9.881 2.314 1.00 0.00 H new ATOM 0 HB1 ALA A 25 10.328 8.458 3.868 1.00 0.00 H new ATOM 0 HB2 ALA A 25 9.924 10.031 4.595 1.00 0.00 H new ATOM 0 HB3 ALA A 25 9.011 8.576 5.059 1.00 0.00 H new ATOM 347 N TRP A 26 8.907 7.188 2.084 1.00 0.00 N ATOM 348 CA TRP A 26 8.527 5.898 1.526 1.00 0.00 C ATOM 349 C TRP A 26 8.851 4.771 2.499 1.00 0.00 C ATOM 350 O TRP A 26 9.583 4.968 3.469 1.00 0.00 O ATOM 351 CB TRP A 26 9.246 5.659 0.198 1.00 0.00 C ATOM 352 CG TRP A 26 8.819 6.598 -0.888 1.00 0.00 C ATOM 353 CD1 TRP A 26 9.400 7.788 -1.220 1.00 0.00 C ATOM 354 CD2 TRP A 26 7.718 6.424 -1.786 1.00 0.00 C ATOM 355 NE1 TRP A 26 8.729 8.363 -2.272 1.00 0.00 N ATOM 356 CE2 TRP A 26 7.692 7.545 -2.637 1.00 0.00 C ATOM 357 CE3 TRP A 26 6.753 5.429 -1.953 1.00 0.00 C ATOM 358 CZ2 TRP A 26 6.738 7.696 -3.639 1.00 0.00 C ATOM 359 CZ3 TRP A 26 5.806 5.579 -2.949 1.00 0.00 C ATOM 360 CH2 TRP A 26 5.806 6.705 -3.781 1.00 0.00 C ATOM 0 H TRP A 26 9.910 7.373 2.078 1.00 0.00 H new ATOM 0 HA TRP A 26 7.451 5.909 1.351 1.00 0.00 H new ATOM 0 HB2 TRP A 26 10.320 5.758 0.352 1.00 0.00 H new ATOM 0 HB3 TRP A 26 9.064 4.634 -0.126 1.00 0.00 H new ATOM 0 HD1 TRP A 26 10.261 8.215 -0.728 1.00 0.00 H new ATOM 0 HE1 TRP A 26 8.964 9.254 -2.710 1.00 0.00 H new ATOM 0 HE3 TRP A 26 6.746 4.557 -1.315 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 6.734 8.564 -4.281 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 5.055 4.816 -3.087 1.00 0.00 H new ATOM 0 HH2 TRP A 26 5.054 6.793 -4.551 1.00 0.00 H new ATOM 371 N GLY A 27 8.300 3.593 2.235 1.00 0.00 N ATOM 372 CA GLY A 27 8.542 2.454 3.101 1.00 0.00 C ATOM 373 C GLY A 27 8.748 1.162 2.333 1.00 0.00 C ATOM 374 O GLY A 27 8.117 0.938 1.299 1.00 0.00 O ATOM 0 H GLY A 27 7.691 3.406 1.439 1.00 0.00 H new ATOM 0 HA2 GLY A 27 9.422 2.651 3.714 1.00 0.00 H new ATOM 0 HA3 GLY A 27 7.699 2.336 3.782 1.00 0.00 H new ATOM 378 N CYS A 28 9.631 0.311 2.848 1.00 0.00 N ATOM 379 CA CYS A 28 9.923 -0.970 2.218 1.00 0.00 C ATOM 380 C CYS A 28 9.267 -2.108 2.989 1.00 0.00 C ATOM 381 O CYS A 28 9.518 -2.290 4.180 1.00 0.00 O ATOM 382 CB CYS A 28 11.434 -1.193 2.143 1.00 0.00 C ATOM 383 SG CYS A 28 12.338 0.165 1.334 1.00 0.00 S ATOM 0 H CYS A 28 10.158 0.488 3.703 1.00 0.00 H new ATOM 0 HA CYS A 28 9.517 -0.954 1.207 1.00 0.00 H new ATOM 0 HB2 CYS A 28 11.823 -1.325 3.153 1.00 0.00 H new ATOM 0 HB3 CYS A 28 11.629 -2.119 1.603 1.00 0.00 H new ATOM 388 N CYS A 29 8.416 -2.865 2.305 1.00 0.00 N ATOM 389 CA CYS A 29 7.716 -3.978 2.934 1.00 0.00 C ATOM 390 C CYS A 29 7.987 -5.291 2.202 1.00 0.00 C ATOM 391 O CYS A 29 7.787 -5.385 0.991 1.00 0.00 O ATOM 392 CB CYS A 29 6.212 -3.700 2.964 1.00 0.00 C ATOM 393 SG CYS A 29 5.251 -4.888 3.954 1.00 0.00 S ATOM 0 H CYS A 29 8.195 -2.729 1.319 1.00 0.00 H new ATOM 0 HA CYS A 29 8.088 -4.076 3.954 1.00 0.00 H new ATOM 0 HB2 CYS A 29 6.047 -2.698 3.360 1.00 0.00 H new ATOM 0 HB3 CYS A 29 5.833 -3.706 1.942 1.00 0.00 H new ATOM 398 N PRO A 30 8.441 -6.330 2.930 1.00 0.00 N ATOM 399 CA PRO A 30 8.729 -7.640 2.343 1.00 0.00 C ATOM 400 C PRO A 30 7.459 -8.452 2.112 1.00 0.00 C ATOM 401 O PRO A 30 7.351 -9.598 2.549 1.00 0.00 O ATOM 402 CB PRO A 30 9.604 -8.306 3.401 1.00 0.00 C ATOM 403 CG PRO A 30 9.138 -7.722 4.690 1.00 0.00 C ATOM 404 CD PRO A 30 8.705 -6.311 4.384 1.00 0.00 C ATOM 0 HA PRO A 30 9.202 -7.563 1.364 1.00 0.00 H new ATOM 0 HB2 PRO A 30 9.485 -9.389 3.390 1.00 0.00 H new ATOM 0 HB3 PRO A 30 10.661 -8.099 3.230 1.00 0.00 H new ATOM 0 HG2 PRO A 30 8.312 -8.301 5.103 1.00 0.00 H new ATOM 0 HG3 PRO A 30 9.936 -7.731 5.432 1.00 0.00 H new ATOM 0 HD2 PRO A 30 7.814 -6.035 4.949 1.00 0.00 H new ATOM 0 HD3 PRO A 30 9.481 -5.590 4.640 1.00 0.00 H new ATOM 412 N PHE A 31 6.496 -7.843 1.431 1.00 0.00 N ATOM 413 CA PHE A 31 5.223 -8.495 1.145 1.00 0.00 C ATOM 414 C PHE A 31 5.407 -9.709 0.241 1.00 0.00 C ATOM 415 O PHE A 31 6.491 -9.948 -0.291 1.00 0.00 O ATOM 416 CB PHE A 31 4.257 -7.497 0.493 1.00 0.00 C ATOM 417 CG PHE A 31 4.399 -7.398 -1.004 1.00 0.00 C ATOM 418 CD1 PHE A 31 5.615 -7.062 -1.579 1.00 0.00 C ATOM 419 CD2 PHE A 31 3.316 -7.642 -1.834 1.00 0.00 C ATOM 420 CE1 PHE A 31 5.747 -6.972 -2.952 1.00 0.00 C ATOM 421 CE2 PHE A 31 3.442 -7.553 -3.207 1.00 0.00 C ATOM 422 CZ PHE A 31 4.659 -7.218 -3.766 1.00 0.00 C ATOM 0 H PHE A 31 6.573 -6.894 1.065 1.00 0.00 H new ATOM 0 HA PHE A 31 4.805 -8.841 2.090 1.00 0.00 H new ATOM 0 HB2 PHE A 31 3.234 -7.787 0.733 1.00 0.00 H new ATOM 0 HB3 PHE A 31 4.419 -6.511 0.929 1.00 0.00 H new ATOM 0 HD1 PHE A 31 6.469 -6.868 -0.947 1.00 0.00 H new ATOM 0 HD2 PHE A 31 2.362 -7.905 -1.402 1.00 0.00 H new ATOM 0 HE1 PHE A 31 6.700 -6.710 -3.388 1.00 0.00 H new ATOM 0 HE2 PHE A 31 2.590 -7.745 -3.842 1.00 0.00 H new ATOM 0 HZ PHE A 31 4.760 -7.148 -4.839 1.00 0.00 H new ATOM 432 N THR A 32 4.327 -10.461 0.064 1.00 0.00 N ATOM 433 CA THR A 32 4.338 -11.646 -0.783 1.00 0.00 C ATOM 434 C THR A 32 3.045 -11.721 -1.589 1.00 0.00 C ATOM 435 O THR A 32 2.257 -12.655 -1.437 1.00 0.00 O ATOM 436 CB THR A 32 4.501 -12.936 0.045 1.00 0.00 C ATOM 437 OG1 THR A 32 3.440 -13.046 1.000 1.00 0.00 O ATOM 438 CG2 THR A 32 5.842 -12.951 0.766 1.00 0.00 C ATOM 0 H THR A 32 3.425 -10.268 0.500 1.00 0.00 H new ATOM 0 HA THR A 32 5.192 -11.563 -1.456 1.00 0.00 H new ATOM 0 HB THR A 32 4.463 -13.785 -0.638 1.00 0.00 H new ATOM 0 HG1 THR A 32 2.580 -13.081 0.531 1.00 0.00 H new ATOM 0 HG21 THR A 32 5.934 -13.871 1.344 1.00 0.00 H new ATOM 0 HG22 THR A 32 6.649 -12.899 0.035 1.00 0.00 H new ATOM 0 HG23 THR A 32 5.904 -12.094 1.436 1.00 0.00 H new ATOM 446 N GLN A 33 2.831 -10.714 -2.435 1.00 0.00 N ATOM 447 CA GLN A 33 1.629 -10.637 -3.259 1.00 0.00 C ATOM 448 C GLN A 33 0.385 -10.562 -2.378 1.00 0.00 C ATOM 449 O GLN A 33 -0.578 -11.304 -2.577 1.00 0.00 O ATOM 450 CB GLN A 33 1.540 -11.841 -4.201 1.00 0.00 C ATOM 451 CG GLN A 33 0.687 -11.586 -5.433 1.00 0.00 C ATOM 452 CD GLN A 33 0.139 -12.863 -6.040 1.00 0.00 C ATOM 453 OE1 GLN A 33 0.867 -13.621 -6.681 1.00 0.00 O ATOM 454 NE2 GLN A 33 -1.151 -13.107 -5.842 1.00 0.00 N ATOM 0 H GLN A 33 3.479 -9.937 -2.567 1.00 0.00 H new ATOM 0 HA GLN A 33 1.686 -9.731 -3.863 1.00 0.00 H new ATOM 0 HB2 GLN A 33 2.545 -12.120 -4.516 1.00 0.00 H new ATOM 0 HB3 GLN A 33 1.130 -12.690 -3.654 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -0.142 -10.930 -5.167 1.00 0.00 H new ATOM 0 HG3 GLN A 33 1.282 -11.060 -6.179 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -1.717 -12.451 -5.304 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -1.576 -13.950 -6.228 1.00 0.00 H new ATOM 463 N ALA A 34 0.416 -9.662 -1.396 1.00 0.00 N ATOM 464 CA ALA A 34 -0.704 -9.494 -0.478 1.00 0.00 C ATOM 465 C ALA A 34 -0.929 -8.029 -0.123 1.00 0.00 C ATOM 466 O ALA A 34 -1.843 -7.386 -0.641 1.00 0.00 O ATOM 467 CB ALA A 34 -0.474 -10.316 0.783 1.00 0.00 C ATOM 0 H ALA A 34 1.204 -9.040 -1.218 1.00 0.00 H new ATOM 0 HA ALA A 34 -1.603 -9.851 -0.981 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -1.316 -10.184 1.462 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -0.383 -11.370 0.519 1.00 0.00 H new ATOM 0 HB3 ALA A 34 0.442 -9.984 1.272 1.00 0.00 H new ATOM 473 N VAL A 35 -0.101 -7.514 0.776 1.00 0.00 N ATOM 474 CA VAL A 35 -0.216 -6.128 1.223 1.00 0.00 C ATOM 475 C VAL A 35 0.967 -5.280 0.762 1.00 0.00 C ATOM 476 O VAL A 35 1.805 -5.728 -0.019 1.00 0.00 O ATOM 477 CB VAL A 35 -0.320 -6.037 2.761 1.00 0.00 C ATOM 478 CG1 VAL A 35 -1.436 -5.087 3.165 1.00 0.00 C ATOM 479 CG2 VAL A 35 -0.540 -7.414 3.371 1.00 0.00 C ATOM 0 H VAL A 35 0.660 -8.035 1.212 1.00 0.00 H new ATOM 0 HA VAL A 35 -1.129 -5.740 0.772 1.00 0.00 H new ATOM 0 HB VAL A 35 0.622 -5.644 3.144 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -1.494 -5.036 4.252 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -1.231 -4.094 2.765 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -2.384 -5.449 2.768 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -0.610 -7.325 4.455 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -1.464 -7.841 2.982 1.00 0.00 H new ATOM 0 HG23 VAL A 35 0.297 -8.064 3.114 1.00 0.00 H new ATOM 489 N CYS A 36 1.021 -4.047 1.264 1.00 0.00 N ATOM 490 CA CYS A 36 2.091 -3.111 0.929 1.00 0.00 C ATOM 491 C CYS A 36 2.014 -1.887 1.836 1.00 0.00 C ATOM 492 O CYS A 36 3.011 -1.202 2.060 1.00 0.00 O ATOM 493 CB CYS A 36 2.002 -2.686 -0.542 1.00 0.00 C ATOM 494 SG CYS A 36 1.955 -0.881 -0.807 1.00 0.00 S ATOM 0 H CYS A 36 0.328 -3.671 1.911 1.00 0.00 H new ATOM 0 HA CYS A 36 3.048 -3.610 1.083 1.00 0.00 H new ATOM 0 HB2 CYS A 36 2.857 -3.097 -1.078 1.00 0.00 H new ATOM 0 HB3 CYS A 36 1.108 -3.128 -0.981 1.00 0.00 H new ATOM 591 N CYS A 43 3.437 -4.928 7.192 1.00 0.00 N ATOM 592 CA CYS A 43 2.198 -4.816 6.431 1.00 0.00 C ATOM 593 C CYS A 43 1.094 -5.654 7.065 1.00 0.00 C ATOM 594 O CYS A 43 0.704 -6.691 6.528 1.00 0.00 O ATOM 595 CB CYS A 43 2.425 -5.259 4.985 1.00 0.00 C ATOM 596 SG CYS A 43 3.391 -4.079 3.990 1.00 0.00 S ATOM 0 HA CYS A 43 1.886 -3.772 6.440 1.00 0.00 H new ATOM 0 HB2 CYS A 43 2.937 -6.221 4.987 1.00 0.00 H new ATOM 0 HB3 CYS A 43 1.458 -5.414 4.507 1.00 0.00 H new ATOM 601 N CYS A 44 0.598 -5.195 8.212 1.00 0.00 N ATOM 602 CA CYS A 44 -0.463 -5.896 8.931 1.00 0.00 C ATOM 603 C CYS A 44 -0.034 -7.318 9.291 1.00 0.00 C ATOM 604 O CYS A 44 -0.057 -8.213 8.446 1.00 0.00 O ATOM 605 CB CYS A 44 -1.748 -5.933 8.098 1.00 0.00 C ATOM 606 SG CYS A 44 -1.899 -4.586 6.877 1.00 0.00 S ATOM 0 H CYS A 44 0.915 -4.338 8.665 1.00 0.00 H new ATOM 0 HA CYS A 44 -0.657 -5.349 9.854 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -1.799 -6.888 7.575 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -2.604 -5.893 8.772 1.00 0.00 H new ATOM 611 N PRO A 45 0.368 -7.546 10.557 1.00 0.00 N ATOM 612 CA PRO A 45 0.805 -8.868 11.023 1.00 0.00 C ATOM 613 C PRO A 45 -0.363 -9.821 11.262 1.00 0.00 C ATOM 614 O PRO A 45 -0.513 -10.370 12.355 1.00 0.00 O ATOM 615 CB PRO A 45 1.513 -8.552 12.340 1.00 0.00 C ATOM 616 CG PRO A 45 0.825 -7.332 12.848 1.00 0.00 C ATOM 617 CD PRO A 45 0.435 -6.535 11.632 1.00 0.00 C ATOM 0 HA PRO A 45 1.433 -9.373 10.289 1.00 0.00 H new ATOM 0 HB2 PRO A 45 1.428 -9.379 13.045 1.00 0.00 H new ATOM 0 HB3 PRO A 45 2.577 -8.373 12.186 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -0.052 -7.597 13.438 1.00 0.00 H new ATOM 0 HG3 PRO A 45 1.484 -6.755 13.497 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -0.523 -6.035 11.772 1.00 0.00 H new ATOM 0 HD3 PRO A 45 1.169 -5.761 11.408 1.00 0.00 H new ATOM 625 N ALA A 46 -1.184 -10.013 10.231 1.00 0.00 N ATOM 626 CA ALA A 46 -2.343 -10.901 10.311 1.00 0.00 C ATOM 627 C ALA A 46 -3.373 -10.390 11.314 1.00 0.00 C ATOM 628 O ALA A 46 -3.026 -9.774 12.321 1.00 0.00 O ATOM 629 CB ALA A 46 -1.909 -12.315 10.669 1.00 0.00 C ATOM 0 H ALA A 46 -1.067 -9.562 9.324 1.00 0.00 H new ATOM 0 HA ALA A 46 -2.815 -10.916 9.329 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -2.785 -12.961 10.724 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -1.228 -12.691 9.905 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -1.403 -12.307 11.634 1.00 0.00 H new ATOM 635 N GLY A 47 -4.645 -10.653 11.028 1.00 0.00 N ATOM 636 CA GLY A 47 -5.709 -10.213 11.912 1.00 0.00 C ATOM 637 C GLY A 47 -6.234 -8.840 11.549 1.00 0.00 C ATOM 638 O GLY A 47 -7.346 -8.472 11.927 1.00 0.00 O ATOM 0 H GLY A 47 -4.957 -11.162 10.201 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -6.527 -10.932 11.877 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -5.342 -10.198 12.938 1.00 0.00 H new ATOM 642 N PHE A 48 -5.421 -8.074 10.829 1.00 0.00 N ATOM 643 CA PHE A 48 -5.795 -6.727 10.431 1.00 0.00 C ATOM 644 C PHE A 48 -5.649 -6.532 8.926 1.00 0.00 C ATOM 645 O PHE A 48 -4.965 -7.303 8.251 1.00 0.00 O ATOM 646 CB PHE A 48 -4.925 -5.718 11.177 1.00 0.00 C ATOM 647 CG PHE A 48 -4.514 -6.193 12.541 1.00 0.00 C ATOM 648 CD1 PHE A 48 -5.384 -6.089 13.613 1.00 0.00 C ATOM 649 CD2 PHE A 48 -3.261 -6.746 12.750 1.00 0.00 C ATOM 650 CE1 PHE A 48 -5.012 -6.526 14.870 1.00 0.00 C ATOM 651 CE2 PHE A 48 -2.882 -7.185 14.006 1.00 0.00 C ATOM 652 CZ PHE A 48 -3.760 -7.074 15.067 1.00 0.00 C ATOM 0 H PHE A 48 -4.497 -8.366 10.510 1.00 0.00 H new ATOM 0 HA PHE A 48 -6.843 -6.570 10.686 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -4.033 -5.510 10.587 1.00 0.00 H new ATOM 0 HB3 PHE A 48 -5.470 -4.779 11.274 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -6.365 -5.661 13.465 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -2.572 -6.835 11.923 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -5.700 -6.439 15.698 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -1.902 -7.613 14.157 1.00 0.00 H new ATOM 0 HZ PHE A 48 -3.467 -7.415 16.049 1.00 0.00 H new ATOM 662 N THR A 49 -6.295 -5.493 8.409 1.00 0.00 N ATOM 663 CA THR A 49 -6.242 -5.184 6.986 1.00 0.00 C ATOM 664 C THR A 49 -6.070 -3.686 6.763 1.00 0.00 C ATOM 665 O THR A 49 -6.192 -2.900 7.701 1.00 0.00 O ATOM 666 CB THR A 49 -7.515 -5.654 6.260 1.00 0.00 C ATOM 667 OG1 THR A 49 -8.162 -6.684 7.019 1.00 0.00 O ATOM 668 CG2 THR A 49 -7.186 -6.174 4.869 1.00 0.00 C ATOM 0 H THR A 49 -6.864 -4.848 8.957 1.00 0.00 H new ATOM 0 HA THR A 49 -5.384 -5.716 6.576 1.00 0.00 H new ATOM 0 HB THR A 49 -8.185 -4.800 6.162 1.00 0.00 H new ATOM 0 HG1 THR A 49 -8.972 -6.976 6.551 1.00 0.00 H new ATOM 0 HG21 THR A 49 -8.102 -6.500 4.376 1.00 0.00 H new ATOM 0 HG22 THR A 49 -6.722 -5.380 4.284 1.00 0.00 H new ATOM 0 HG23 THR A 49 -6.498 -7.015 4.948 1.00 0.00 H new ATOM 676 N CYS A 50 -5.793 -3.308 5.515 1.00 0.00 N ATOM 677 CA CYS A 50 -5.600 -1.906 5.146 1.00 0.00 C ATOM 678 C CYS A 50 -6.939 -1.230 4.881 1.00 0.00 C ATOM 679 O CYS A 50 -7.664 -1.605 3.959 1.00 0.00 O ATOM 680 CB CYS A 50 -4.709 -1.816 3.903 1.00 0.00 C ATOM 681 SG CYS A 50 -2.948 -2.159 4.225 1.00 0.00 S ATOM 0 H CYS A 50 -5.697 -3.960 4.736 1.00 0.00 H new ATOM 0 HA CYS A 50 -5.115 -1.390 5.975 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -5.075 -2.520 3.155 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -4.801 -0.818 3.474 1.00 0.00 H new ATOM 0 HG CYS A 50 -2.419 -1.154 4.857 1.00 0.00 H new ATOM 686 N ASP A 51 -7.262 -0.240 5.713 1.00 0.00 N ATOM 687 CA ASP A 51 -8.521 0.485 5.596 1.00 0.00 C ATOM 688 C ASP A 51 -8.635 1.560 6.673 1.00 0.00 C ATOM 689 O ASP A 51 -7.676 1.814 7.400 1.00 0.00 O ATOM 690 CB ASP A 51 -9.696 -0.480 5.719 1.00 0.00 C ATOM 691 CG ASP A 51 -10.925 -0.003 4.970 1.00 0.00 C ATOM 692 OD1 ASP A 51 -10.828 1.018 4.256 1.00 0.00 O ATOM 693 OD2 ASP A 51 -11.986 -0.650 5.097 1.00 0.00 O ATOM 0 H ASP A 51 -6.665 0.077 6.477 1.00 0.00 H new ATOM 0 HA ASP A 51 -8.542 0.965 4.618 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -9.400 -1.457 5.338 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -9.945 -0.611 6.772 1.00 0.00 H new ATOM 698 N THR A 52 -9.825 2.172 6.747 1.00 0.00 N ATOM 699 CA THR A 52 -10.150 3.229 7.716 1.00 0.00 C ATOM 700 C THR A 52 -10.107 4.609 7.070 1.00 0.00 C ATOM 701 O THR A 52 -10.908 5.480 7.410 1.00 0.00 O ATOM 702 CB THR A 52 -9.252 3.203 8.981 1.00 0.00 C ATOM 703 OG1 THR A 52 -10.062 3.338 10.155 1.00 0.00 O ATOM 704 CG2 THR A 52 -8.207 4.314 8.959 1.00 0.00 C ATOM 0 H THR A 52 -10.601 1.943 6.126 1.00 0.00 H new ATOM 0 HA THR A 52 -11.168 3.020 8.045 1.00 0.00 H new ATOM 0 HB THR A 52 -8.729 2.247 8.993 1.00 0.00 H new ATOM 0 HG1 THR A 52 -9.490 3.319 10.951 1.00 0.00 H new ATOM 0 HG21 THR A 52 -7.600 4.260 9.862 1.00 0.00 H new ATOM 0 HG22 THR A 52 -7.568 4.195 8.084 1.00 0.00 H new ATOM 0 HG23 THR A 52 -8.706 5.282 8.915 1.00 0.00 H new ATOM 712 N GLN A 53 -9.181 4.805 6.131 1.00 0.00 N ATOM 713 CA GLN A 53 -9.063 6.089 5.447 1.00 0.00 C ATOM 714 C GLN A 53 -7.965 6.082 4.386 1.00 0.00 C ATOM 715 O GLN A 53 -7.769 7.081 3.693 1.00 0.00 O ATOM 716 CB GLN A 53 -8.788 7.206 6.456 1.00 0.00 C ATOM 717 CG GLN A 53 -9.774 8.359 6.365 1.00 0.00 C ATOM 718 CD GLN A 53 -10.452 8.653 7.690 1.00 0.00 C ATOM 719 OE1 GLN A 53 -11.677 8.749 7.766 1.00 0.00 O ATOM 720 NE2 GLN A 53 -9.655 8.800 8.742 1.00 0.00 N ATOM 0 H GLN A 53 -8.509 4.099 5.830 1.00 0.00 H new ATOM 0 HA GLN A 53 -10.013 6.268 4.944 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -8.818 6.791 7.463 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -7.779 7.587 6.298 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -9.252 9.252 6.022 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -10.532 8.126 5.617 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -8.645 8.712 8.633 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -10.053 9.001 9.659 1.00 0.00 H new ATOM 729 N LYS A 54 -7.242 4.970 4.256 1.00 0.00 N ATOM 730 CA LYS A 54 -6.170 4.892 3.270 1.00 0.00 C ATOM 731 C LYS A 54 -5.661 3.469 3.123 1.00 0.00 C ATOM 732 O LYS A 54 -5.449 2.983 2.012 1.00 0.00 O ATOM 733 CB LYS A 54 -5.014 5.804 3.678 1.00 0.00 C ATOM 734 CG LYS A 54 -4.013 6.052 2.563 1.00 0.00 C ATOM 735 CD LYS A 54 -2.674 5.399 2.861 1.00 0.00 C ATOM 736 CE LYS A 54 -1.976 4.947 1.588 1.00 0.00 C ATOM 737 NZ LYS A 54 -0.790 4.096 1.877 1.00 0.00 N ATOM 0 H LYS A 54 -7.377 4.125 4.812 1.00 0.00 H new ATOM 0 HA LYS A 54 -6.574 5.217 2.311 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -5.417 6.760 4.013 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -4.496 5.361 4.529 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -4.408 5.662 1.625 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -3.874 7.125 2.429 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -2.036 6.103 3.396 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -2.825 4.542 3.518 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -2.678 4.392 0.967 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -1.665 5.820 1.015 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -0.343 3.809 0.983 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -0.108 4.634 2.449 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -1.090 3.249 2.402 1.00 0.00 H new ATOM 751 N GLY A 55 -5.458 2.811 4.253 1.00 0.00 N ATOM 752 CA GLY A 55 -4.964 1.454 4.241 1.00 0.00 C ATOM 753 C GLY A 55 -4.219 1.110 5.510 1.00 0.00 C ATOM 754 O GLY A 55 -3.143 0.514 5.467 1.00 0.00 O ATOM 0 H GLY A 55 -5.628 3.196 5.182 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -5.799 0.766 4.113 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -4.304 1.316 3.385 1.00 0.00 H new ATOM 758 N THR A 56 -4.795 1.484 6.646 1.00 0.00 N ATOM 759 CA THR A 56 -4.183 1.204 7.937 1.00 0.00 C ATOM 760 C THR A 56 -4.549 -0.200 8.394 1.00 0.00 C ATOM 761 O THR A 56 -5.689 -0.627 8.228 1.00 0.00 O ATOM 762 CB THR A 56 -4.626 2.220 9.007 1.00 0.00 C ATOM 763 OG1 THR A 56 -5.921 1.870 9.509 1.00 0.00 O ATOM 764 CG2 THR A 56 -4.665 3.629 8.433 1.00 0.00 C ATOM 0 H THR A 56 -5.684 1.981 6.699 1.00 0.00 H new ATOM 0 HA THR A 56 -3.103 1.285 7.814 1.00 0.00 H new ATOM 0 HB THR A 56 -3.901 2.195 9.821 1.00 0.00 H new ATOM 0 HG1 THR A 56 -6.525 1.690 8.759 1.00 0.00 H new ATOM 0 HG21 THR A 56 -4.980 4.329 9.207 1.00 0.00 H new ATOM 0 HG22 THR A 56 -3.672 3.905 8.078 1.00 0.00 H new ATOM 0 HG23 THR A 56 -5.370 3.664 7.603 1.00 0.00 H new ATOM 772 N CYS A 57 -3.582 -0.919 8.958 1.00 0.00 N ATOM 773 CA CYS A 57 -3.819 -2.284 9.416 1.00 0.00 C ATOM 774 C CYS A 57 -4.453 -2.297 10.800 1.00 0.00 C ATOM 775 O CYS A 57 -3.783 -2.052 11.804 1.00 0.00 O ATOM 776 CB CYS A 57 -2.510 -3.077 9.442 1.00 0.00 C ATOM 777 SG CYS A 57 -1.497 -2.902 7.939 1.00 0.00 S ATOM 0 H CYS A 57 -2.631 -0.581 9.108 1.00 0.00 H new ATOM 0 HA CYS A 57 -4.508 -2.753 8.714 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -1.922 -2.756 10.302 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -2.741 -4.132 9.589 1.00 0.00 H new ATOM 782 N GLU A 58 -5.751 -2.585 10.843 1.00 0.00 N ATOM 783 CA GLU A 58 -6.479 -2.630 12.110 1.00 0.00 C ATOM 784 C GLU A 58 -7.380 -3.857 12.185 1.00 0.00 C ATOM 785 O GLU A 58 -7.673 -4.487 11.168 1.00 0.00 O ATOM 786 CB GLU A 58 -7.313 -1.361 12.299 1.00 0.00 C ATOM 787 CG GLU A 58 -6.624 -0.096 11.815 1.00 0.00 C ATOM 788 CD GLU A 58 -5.829 0.592 12.909 1.00 0.00 C ATOM 789 OE1 GLU A 58 -6.051 0.272 14.096 1.00 0.00 O ATOM 790 OE2 GLU A 58 -4.987 1.452 12.577 1.00 0.00 O ATOM 0 H GLU A 58 -6.319 -2.790 10.021 1.00 0.00 H new ATOM 0 HA GLU A 58 -5.742 -2.693 12.911 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -8.257 -1.476 11.767 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -7.554 -1.250 13.356 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -5.958 -0.343 10.988 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -7.372 0.595 11.426 1.00 0.00 H new ATOM 797 N GLN A 59 -7.810 -4.193 13.399 1.00 0.00 N ATOM 798 CA GLN A 59 -8.672 -5.350 13.616 1.00 0.00 C ATOM 799 C GLN A 59 -10.114 -5.033 13.254 1.00 0.00 C ATOM 800 O GLN A 59 -11.032 -5.284 14.035 1.00 0.00 O ATOM 801 CB GLN A 59 -8.587 -5.811 15.072 1.00 0.00 C ATOM 802 CG GLN A 59 -8.661 -7.319 15.236 1.00 0.00 C ATOM 803 CD GLN A 59 -8.174 -7.785 16.594 1.00 0.00 C ATOM 804 OE1 GLN A 59 -7.211 -7.246 17.140 1.00 0.00 O ATOM 805 NE2 GLN A 59 -8.841 -8.790 17.148 1.00 0.00 N ATOM 0 H GLN A 59 -7.575 -3.679 14.248 1.00 0.00 H new ATOM 0 HA GLN A 59 -8.325 -6.154 12.967 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -7.653 -5.452 15.504 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -9.398 -5.352 15.638 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -9.691 -7.646 15.092 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -8.064 -7.795 14.458 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -9.633 -9.207 16.660 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -8.561 -9.145 18.062 1.00 0.00 H new ATOM 814 N LYS A 60 -10.304 -4.486 12.060 1.00 0.00 N ATOM 815 CA LYS A 60 -11.633 -4.138 11.585 1.00 0.00 C ATOM 816 C LYS A 60 -11.582 -3.601 10.156 1.00 0.00 C ATOM 817 O LYS A 60 -10.505 -3.371 9.607 1.00 0.00 O ATOM 818 CB LYS A 60 -12.275 -3.101 12.510 1.00 0.00 C ATOM 819 CG LYS A 60 -11.591 -1.744 12.471 1.00 0.00 C ATOM 820 CD LYS A 60 -11.944 -0.907 13.690 1.00 0.00 C ATOM 821 CE LYS A 60 -10.722 -0.200 14.251 1.00 0.00 C ATOM 822 NZ LYS A 60 -10.890 1.279 14.252 1.00 0.00 N ATOM 0 H LYS A 60 -9.552 -4.274 11.404 1.00 0.00 H new ATOM 0 HA LYS A 60 -12.239 -5.044 11.590 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -13.322 -2.979 12.233 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -12.257 -3.478 13.533 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -10.511 -1.881 12.423 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -11.885 -1.213 11.566 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -12.700 -0.170 13.420 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -12.381 -1.546 14.458 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -10.538 -0.545 15.268 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -9.845 -0.466 13.660 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -10.035 1.725 14.642 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -11.041 1.612 13.278 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -11.711 1.535 14.836 1.00 0.00 H new ATOM 836 N LEU A 61 -12.759 -3.400 9.566 1.00 0.00 N ATOM 837 CA LEU A 61 -12.869 -2.884 8.204 1.00 0.00 C ATOM 838 C LEU A 61 -12.215 -3.822 7.191 1.00 0.00 C ATOM 839 O LEU A 61 -11.542 -4.785 7.559 1.00 0.00 O ATOM 840 CB LEU A 61 -12.237 -1.491 8.107 1.00 0.00 C ATOM 841 CG LEU A 61 -13.216 -0.318 8.223 1.00 0.00 C ATOM 842 CD1 LEU A 61 -14.346 -0.455 7.212 1.00 0.00 C ATOM 843 CD2 LEU A 61 -13.770 -0.222 9.636 1.00 0.00 C ATOM 0 H LEU A 61 -13.656 -3.588 10.014 1.00 0.00 H new ATOM 0 HA LEU A 61 -13.930 -2.816 7.965 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -11.486 -1.395 8.892 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -11.714 -1.413 7.154 1.00 0.00 H new ATOM 0 HG LEU A 61 -12.673 0.601 8.003 1.00 0.00 H new ATOM 0 HD11 LEU A 61 -15.029 0.389 7.313 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -13.932 -0.469 6.204 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -14.887 -1.383 7.395 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -14.463 0.617 9.699 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -14.294 -1.145 9.885 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -12.951 -0.069 10.338 1.00 0.00 H new ATOM 855 N ALA A 62 -12.423 -3.526 5.910 1.00 0.00 N ATOM 856 CA ALA A 62 -11.863 -4.330 4.829 1.00 0.00 C ATOM 857 C ALA A 62 -11.999 -3.611 3.491 1.00 0.00 C ATOM 858 O ALA A 62 -13.041 -3.024 3.199 1.00 0.00 O ATOM 859 CB ALA A 62 -12.548 -5.688 4.769 1.00 0.00 C ATOM 0 H ALA A 62 -12.979 -2.731 5.595 1.00 0.00 H new ATOM 0 HA ALA A 62 -10.802 -4.480 5.031 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -12.119 -6.276 3.958 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -12.401 -6.212 5.714 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -13.615 -5.550 4.593 1.00 0.00 H new