USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 272 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ASP N :NH3+ -111:sc= 0.0193 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= -0.257 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS :FLIP no HE2:sc= -6.12! C(o=-7.5!,f=-6.1!) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 2.769 -0.294 -3.318 1.00 0.00 N ATOM 2 CA ASP A 1 2.956 1.131 -3.568 1.00 0.00 C ATOM 3 C ASP A 1 3.066 1.902 -2.256 1.00 0.00 C ATOM 4 O ASP A 1 2.211 2.728 -1.937 1.00 0.00 O ATOM 5 CB ASP A 1 1.798 1.680 -4.402 1.00 0.00 C ATOM 6 CG ASP A 1 1.909 1.303 -5.866 1.00 0.00 C ATOM 7 OD1 ASP A 1 2.722 1.928 -6.580 1.00 0.00 O ATOM 8 OD2 ASP A 1 1.185 0.383 -6.298 1.00 0.00 O ATOM 0 H1 ASP A 1 3.622 -0.813 -3.610 1.00 0.00 H new ATOM 0 H2 ASP A 1 2.600 -0.449 -2.304 1.00 0.00 H new ATOM 0 H3 ASP A 1 1.952 -0.638 -3.862 1.00 0.00 H new ATOM 0 HA ASP A 1 3.885 1.259 -4.123 1.00 0.00 H new ATOM 0 HB2 ASP A 1 0.856 1.303 -4.003 1.00 0.00 H new ATOM 0 HB3 ASP A 1 1.771 2.766 -4.311 1.00 0.00 H new ATOM 13 N ASP A 2 4.123 1.626 -1.500 1.00 0.00 N ATOM 14 CA ASP A 2 4.345 2.294 -0.223 1.00 0.00 C ATOM 15 C ASP A 2 5.828 2.582 -0.011 1.00 0.00 C ATOM 16 O ASP A 2 6.419 2.157 0.982 1.00 0.00 O ATOM 17 CB ASP A 2 3.810 1.437 0.925 1.00 0.00 C ATOM 18 CG ASP A 2 2.377 0.996 0.700 1.00 0.00 C ATOM 19 OD1 ASP A 2 2.164 0.042 -0.077 1.00 0.00 O ATOM 20 OD2 ASP A 2 1.468 1.606 1.300 1.00 0.00 O ATOM 0 H ASP A 2 4.840 0.944 -1.749 1.00 0.00 H new ATOM 0 HA ASP A 2 3.808 3.242 -0.239 1.00 0.00 H new ATOM 0 HB2 ASP A 2 4.443 0.558 1.044 1.00 0.00 H new ATOM 0 HB3 ASP A 2 3.871 2.002 1.855 1.00 0.00 H new ATOM 25 N THR A 3 6.425 3.307 -0.952 1.00 0.00 N ATOM 26 CA THR A 3 7.839 3.650 -0.870 1.00 0.00 C ATOM 27 C THR A 3 8.039 5.161 -0.859 1.00 0.00 C ATOM 28 O THR A 3 7.171 5.929 -1.276 1.00 0.00 O ATOM 29 CB THR A 3 8.633 3.047 -2.045 1.00 0.00 C ATOM 30 OG1 THR A 3 7.768 2.847 -3.168 1.00 0.00 O ATOM 31 CG2 THR A 3 9.269 1.724 -1.646 1.00 0.00 C ATOM 0 H THR A 3 5.951 3.668 -1.780 1.00 0.00 H new ATOM 0 HA THR A 3 8.212 3.230 0.064 1.00 0.00 H new ATOM 0 HB THR A 3 9.425 3.745 -2.316 1.00 0.00 H new ATOM 0 HG1 THR A 3 8.280 2.465 -3.911 1.00 0.00 H new ATOM 0 HG21 THR A 3 9.824 1.317 -2.491 1.00 0.00 H new ATOM 0 HG22 THR A 3 9.949 1.885 -0.809 1.00 0.00 H new ATOM 0 HG23 THR A 3 8.491 1.020 -1.351 1.00 0.00 H new ATOM 39 N PRO A 4 9.209 5.601 -0.372 1.00 0.00 N ATOM 40 CA PRO A 4 9.549 7.025 -0.297 1.00 0.00 C ATOM 41 C PRO A 4 9.780 7.639 -1.673 1.00 0.00 C ATOM 42 O PRO A 4 9.515 7.009 -2.697 1.00 0.00 O ATOM 43 CB PRO A 4 10.845 7.037 0.518 1.00 0.00 C ATOM 44 CG PRO A 4 11.445 5.691 0.295 1.00 0.00 C ATOM 45 CD PRO A 4 10.289 4.742 0.142 1.00 0.00 C ATOM 0 HA PRO A 4 8.745 7.613 0.145 1.00 0.00 H new ATOM 0 HB2 PRO A 4 11.515 7.829 0.185 1.00 0.00 H new ATOM 0 HB3 PRO A 4 10.646 7.212 1.575 1.00 0.00 H new ATOM 0 HG2 PRO A 4 12.074 5.687 -0.595 1.00 0.00 H new ATOM 0 HG3 PRO A 4 12.078 5.402 1.134 1.00 0.00 H new ATOM 0 HD2 PRO A 4 10.522 3.932 -0.550 1.00 0.00 H new ATOM 0 HD3 PRO A 4 10.019 4.281 1.092 1.00 0.00 H new ATOM 53 N SER A 5 10.274 8.873 -1.690 1.00 0.00 N ATOM 54 CA SER A 5 10.537 9.574 -2.941 1.00 0.00 C ATOM 55 C SER A 5 11.820 9.064 -3.590 1.00 0.00 C ATOM 56 O SER A 5 12.809 9.790 -3.690 1.00 0.00 O ATOM 57 CB SER A 5 10.640 11.080 -2.695 1.00 0.00 C ATOM 58 OG SER A 5 9.367 11.698 -2.771 1.00 0.00 O ATOM 0 H SER A 5 10.500 9.408 -0.851 1.00 0.00 H new ATOM 0 HA SER A 5 9.706 9.380 -3.619 1.00 0.00 H new ATOM 0 HB2 SER A 5 11.078 11.262 -1.714 1.00 0.00 H new ATOM 0 HB3 SER A 5 11.309 11.527 -3.430 1.00 0.00 H new ATOM 0 HG SER A 5 9.460 12.660 -2.608 1.00 0.00 H new ATOM 64 N SER A 6 11.795 7.810 -4.030 1.00 0.00 N ATOM 65 CA SER A 6 12.957 7.200 -4.667 1.00 0.00 C ATOM 66 C SER A 6 12.813 7.212 -6.185 1.00 0.00 C ATOM 67 O SER A 6 11.949 7.898 -6.733 1.00 0.00 O ATOM 68 CB SER A 6 13.141 5.765 -4.172 1.00 0.00 C ATOM 69 OG SER A 6 13.121 5.707 -2.756 1.00 0.00 O ATOM 0 H SER A 6 10.983 7.197 -3.957 1.00 0.00 H new ATOM 0 HA SER A 6 13.837 7.785 -4.399 1.00 0.00 H new ATOM 0 HB2 SER A 6 12.350 5.133 -4.576 1.00 0.00 H new ATOM 0 HB3 SER A 6 14.086 5.368 -4.542 1.00 0.00 H new ATOM 0 HG SER A 6 13.239 4.779 -2.465 1.00 0.00 H new ATOM 75 N ARG A 7 13.666 6.449 -6.860 1.00 0.00 N ATOM 76 CA ARG A 7 13.636 6.372 -8.316 1.00 0.00 C ATOM 77 C ARG A 7 14.669 5.373 -8.829 1.00 0.00 C ATOM 78 O ARG A 7 15.711 5.165 -8.206 1.00 0.00 O ATOM 79 CB ARG A 7 13.897 7.750 -8.926 1.00 0.00 C ATOM 80 CG ARG A 7 13.981 7.738 -10.444 1.00 0.00 C ATOM 81 CD ARG A 7 14.320 9.114 -10.994 1.00 0.00 C ATOM 82 NE ARG A 7 13.458 9.484 -12.113 1.00 0.00 N ATOM 83 CZ ARG A 7 12.237 9.988 -11.965 1.00 0.00 C ATOM 84 NH1 ARG A 7 11.739 10.181 -10.752 1.00 0.00 N ATOM 85 NH2 ARG A 7 11.513 10.300 -13.032 1.00 0.00 N ATOM 0 H ARG A 7 14.387 5.875 -6.422 1.00 0.00 H new ATOM 0 HA ARG A 7 12.645 6.031 -8.616 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.102 8.430 -8.620 1.00 0.00 H new ATOM 0 HB3 ARG A 7 14.829 8.146 -8.522 1.00 0.00 H new ATOM 0 HG2 ARG A 7 14.738 7.021 -10.762 1.00 0.00 H new ATOM 0 HG3 ARG A 7 13.031 7.403 -10.859 1.00 0.00 H new ATOM 0 HD2 ARG A 7 14.223 9.855 -10.201 1.00 0.00 H new ATOM 0 HD3 ARG A 7 15.361 9.129 -11.318 1.00 0.00 H new ATOM 0 HE ARG A 7 13.812 9.348 -13.060 1.00 0.00 H new ATOM 0 HH11 ARG A 7 12.293 9.943 -9.929 1.00 0.00 H new ATOM 0 HH12 ARG A 7 10.802 10.568 -10.641 1.00 0.00 H new ATOM 0 HH21 ARG A 7 11.893 10.153 -13.967 1.00 0.00 H new ATOM 0 HH22 ARG A 7 10.576 10.687 -12.917 1.00 0.00 H new ATOM 99 N CYS A 8 14.374 4.756 -9.968 1.00 0.00 N ATOM 100 CA CYS A 8 15.275 3.779 -10.566 1.00 0.00 C ATOM 101 C CYS A 8 16.631 4.406 -10.875 1.00 0.00 C ATOM 102 O CYS A 8 16.719 5.385 -11.616 1.00 0.00 O ATOM 103 CB CYS A 8 14.663 3.204 -11.845 1.00 0.00 C ATOM 104 SG CYS A 8 13.314 2.014 -11.554 1.00 0.00 S ATOM 0 H CYS A 8 13.516 4.916 -10.496 1.00 0.00 H new ATOM 0 HA CYS A 8 15.423 2.972 -9.848 1.00 0.00 H new ATOM 0 HB2 CYS A 8 14.284 4.024 -12.455 1.00 0.00 H new ATOM 0 HB3 CYS A 8 15.447 2.714 -12.422 1.00 0.00 H new ATOM 109 N GLY A 9 17.686 3.836 -10.302 1.00 0.00 N ATOM 110 CA GLY A 9 19.023 4.352 -10.529 1.00 0.00 C ATOM 111 C GLY A 9 19.273 5.656 -9.798 1.00 0.00 C ATOM 112 O GLY A 9 20.059 6.488 -10.250 1.00 0.00 O ATOM 0 H GLY A 9 17.639 3.026 -9.684 1.00 0.00 H new ATOM 0 HA2 GLY A 9 19.755 3.612 -10.205 1.00 0.00 H new ATOM 0 HA3 GLY A 9 19.174 4.503 -11.598 1.00 0.00 H new ATOM 116 N SER A 10 18.600 5.837 -8.666 1.00 0.00 N ATOM 117 CA SER A 10 18.748 7.052 -7.874 1.00 0.00 C ATOM 118 C SER A 10 19.316 6.735 -6.494 1.00 0.00 C ATOM 119 O SER A 10 19.785 7.623 -5.784 1.00 0.00 O ATOM 120 CB SER A 10 17.400 7.761 -7.733 1.00 0.00 C ATOM 121 OG SER A 10 17.574 9.156 -7.551 1.00 0.00 O ATOM 0 H SER A 10 17.947 5.157 -8.277 1.00 0.00 H new ATOM 0 HA SER A 10 19.445 7.711 -8.392 1.00 0.00 H new ATOM 0 HB2 SER A 10 16.795 7.580 -8.622 1.00 0.00 H new ATOM 0 HB3 SER A 10 16.854 7.346 -6.886 1.00 0.00 H new ATOM 0 HG SER A 10 16.698 9.586 -7.465 1.00 0.00 H new ATOM 127 N GLY A 11 19.270 5.459 -6.120 1.00 0.00 N ATOM 128 CA GLY A 11 19.782 5.046 -4.827 1.00 0.00 C ATOM 129 C GLY A 11 20.173 3.582 -4.799 1.00 0.00 C ATOM 130 O GLY A 11 21.315 3.231 -5.090 1.00 0.00 O ATOM 0 H GLY A 11 18.887 4.705 -6.690 1.00 0.00 H new ATOM 0 HA2 GLY A 11 20.649 5.655 -4.571 1.00 0.00 H new ATOM 0 HA3 GLY A 11 19.026 5.232 -4.064 1.00 0.00 H new ATOM 134 N GLY A 12 19.221 2.723 -4.446 1.00 0.00 N ATOM 135 CA GLY A 12 19.491 1.299 -4.386 1.00 0.00 C ATOM 136 C GLY A 12 18.832 0.535 -5.517 1.00 0.00 C ATOM 137 O GLY A 12 19.082 -0.657 -5.698 1.00 0.00 O ATOM 0 H GLY A 12 18.267 2.989 -4.201 1.00 0.00 H new ATOM 0 HA2 GLY A 12 20.568 1.135 -4.420 1.00 0.00 H new ATOM 0 HA3 GLY A 12 19.139 0.906 -3.432 1.00 0.00 H new ATOM 141 N TRP A 13 17.987 1.221 -6.278 1.00 0.00 N ATOM 142 CA TRP A 13 17.288 0.598 -7.397 1.00 0.00 C ATOM 143 C TRP A 13 18.140 0.638 -8.661 1.00 0.00 C ATOM 144 O TRP A 13 18.729 1.667 -8.992 1.00 0.00 O ATOM 145 CB TRP A 13 15.952 1.301 -7.645 1.00 0.00 C ATOM 146 CG TRP A 13 15.220 1.646 -6.383 1.00 0.00 C ATOM 147 CD1 TRP A 13 15.239 2.843 -5.726 1.00 0.00 C ATOM 148 CD2 TRP A 13 14.362 0.785 -5.627 1.00 0.00 C ATOM 149 NE1 TRP A 13 14.445 2.778 -4.607 1.00 0.00 N ATOM 150 CE2 TRP A 13 13.895 1.526 -4.524 1.00 0.00 C ATOM 151 CE3 TRP A 13 13.942 -0.540 -5.775 1.00 0.00 C ATOM 152 CZ2 TRP A 13 13.031 0.985 -3.576 1.00 0.00 C ATOM 153 CZ3 TRP A 13 13.084 -1.076 -4.833 1.00 0.00 C ATOM 154 CH2 TRP A 13 12.636 -0.315 -3.746 1.00 0.00 C ATOM 0 H TRP A 13 17.769 2.208 -6.141 1.00 0.00 H new ATOM 0 HA TRP A 13 17.100 -0.445 -7.141 1.00 0.00 H new ATOM 0 HB2 TRP A 13 16.130 2.213 -8.215 1.00 0.00 H new ATOM 0 HB3 TRP A 13 15.320 0.659 -8.259 1.00 0.00 H new ATOM 0 HD1 TRP A 13 15.796 3.713 -6.040 1.00 0.00 H new ATOM 0 HE1 TRP A 13 14.290 3.539 -3.945 1.00 0.00 H new ATOM 0 HE3 TRP A 13 14.282 -1.134 -6.610 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 12.685 1.570 -2.737 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 12.754 -2.099 -4.937 1.00 0.00 H new ATOM 0 HH2 TRP A 13 11.965 -0.763 -3.027 1.00 0.00 H new ATOM 165 N GLY A 14 18.201 -0.488 -9.365 1.00 0.00 N ATOM 166 CA GLY A 14 18.983 -0.559 -10.585 1.00 0.00 C ATOM 167 C GLY A 14 18.520 0.437 -11.629 1.00 0.00 C ATOM 168 O GLY A 14 17.700 1.315 -11.360 1.00 0.00 O ATOM 0 H GLY A 14 17.723 -1.353 -9.112 1.00 0.00 H new ATOM 0 HA2 GLY A 14 20.032 -0.375 -10.352 1.00 0.00 H new ATOM 0 HA3 GLY A 14 18.920 -1.567 -10.995 1.00 0.00 H new ATOM 172 N PRO A 15 19.053 0.308 -12.853 1.00 0.00 N ATOM 173 CA PRO A 15 18.705 1.196 -13.966 1.00 0.00 C ATOM 174 C PRO A 15 17.279 0.978 -14.458 1.00 0.00 C ATOM 175 O PRO A 15 16.483 1.916 -14.523 1.00 0.00 O ATOM 176 CB PRO A 15 19.711 0.812 -15.054 1.00 0.00 C ATOM 177 CG PRO A 15 20.087 -0.595 -14.743 1.00 0.00 C ATOM 178 CD PRO A 15 20.037 -0.716 -13.245 1.00 0.00 C ATOM 0 HA PRO A 15 18.748 2.246 -13.678 1.00 0.00 H new ATOM 0 HB2 PRO A 15 19.270 0.893 -16.047 1.00 0.00 H new ATOM 0 HB3 PRO A 15 20.582 1.467 -15.037 1.00 0.00 H new ATOM 0 HG2 PRO A 15 19.398 -1.296 -15.214 1.00 0.00 H new ATOM 0 HG3 PRO A 15 21.084 -0.825 -15.120 1.00 0.00 H new ATOM 0 HD2 PRO A 15 19.726 -1.713 -12.932 1.00 0.00 H new ATOM 0 HD3 PRO A 15 21.012 -0.530 -12.794 1.00 0.00 H new ATOM 186 N CYS A 16 16.960 -0.265 -14.803 1.00 0.00 N ATOM 187 CA CYS A 16 15.629 -0.607 -15.289 1.00 0.00 C ATOM 188 C CYS A 16 15.499 -2.112 -15.503 1.00 0.00 C ATOM 189 O CYS A 16 16.284 -2.717 -16.235 1.00 0.00 O ATOM 190 CB CYS A 16 15.335 0.132 -16.595 1.00 0.00 C ATOM 191 SG CYS A 16 14.174 1.525 -16.416 1.00 0.00 S ATOM 0 H CYS A 16 17.606 -1.053 -14.755 1.00 0.00 H new ATOM 0 HA CYS A 16 14.904 -0.301 -14.535 1.00 0.00 H new ATOM 0 HB2 CYS A 16 16.272 0.505 -17.008 1.00 0.00 H new ATOM 0 HB3 CYS A 16 14.928 -0.576 -17.317 1.00 0.00 H new ATOM 196 N LEU A 17 14.503 -2.712 -14.860 1.00 0.00 N ATOM 197 CA LEU A 17 14.268 -4.146 -14.980 1.00 0.00 C ATOM 198 C LEU A 17 12.823 -4.431 -15.378 1.00 0.00 C ATOM 199 O LEU A 17 11.886 -3.785 -14.909 1.00 0.00 O ATOM 200 CB LEU A 17 14.593 -4.848 -13.660 1.00 0.00 C ATOM 201 CG LEU A 17 14.192 -6.321 -13.567 1.00 0.00 C ATOM 202 CD1 LEU A 17 15.394 -7.219 -13.816 1.00 0.00 C ATOM 203 CD2 LEU A 17 13.573 -6.620 -12.209 1.00 0.00 C ATOM 0 H LEU A 17 13.845 -2.227 -14.250 1.00 0.00 H new ATOM 0 HA LEU A 17 14.923 -4.532 -15.761 1.00 0.00 H new ATOM 0 HB2 LEU A 17 15.666 -4.773 -13.486 1.00 0.00 H new ATOM 0 HB3 LEU A 17 14.100 -4.306 -12.853 1.00 0.00 H new ATOM 0 HG LEU A 17 13.447 -6.524 -14.337 1.00 0.00 H new ATOM 0 HD11 LEU A 17 15.089 -8.263 -13.746 1.00 0.00 H new ATOM 0 HD12 LEU A 17 15.794 -7.024 -14.811 1.00 0.00 H new ATOM 0 HD13 LEU A 17 16.162 -7.014 -13.070 1.00 0.00 H new ATOM 0 HD21 LEU A 17 13.294 -7.672 -12.160 1.00 0.00 H new ATOM 0 HD22 LEU A 17 14.296 -6.400 -11.423 1.00 0.00 H new ATOM 0 HD23 LEU A 17 12.686 -6.002 -12.070 1.00 0.00 H new ATOM 215 N PRO A 18 12.637 -5.421 -16.263 1.00 0.00 N ATOM 216 CA PRO A 18 11.308 -5.816 -16.741 1.00 0.00 C ATOM 217 C PRO A 18 10.480 -6.496 -15.656 1.00 0.00 C ATOM 218 O PRO A 18 10.917 -7.476 -15.052 1.00 0.00 O ATOM 219 CB PRO A 18 11.616 -6.798 -17.873 1.00 0.00 C ATOM 220 CG PRO A 18 12.961 -7.348 -17.543 1.00 0.00 C ATOM 221 CD PRO A 18 13.708 -6.233 -16.864 1.00 0.00 C ATOM 0 HA PRO A 18 10.715 -4.956 -17.054 1.00 0.00 H new ATOM 0 HB2 PRO A 18 10.867 -7.588 -17.926 1.00 0.00 H new ATOM 0 HB3 PRO A 18 11.620 -6.297 -18.841 1.00 0.00 H new ATOM 0 HG2 PRO A 18 12.878 -8.217 -16.890 1.00 0.00 H new ATOM 0 HG3 PRO A 18 13.481 -7.675 -18.444 1.00 0.00 H new ATOM 0 HD2 PRO A 18 14.397 -6.612 -16.109 1.00 0.00 H new ATOM 0 HD3 PRO A 18 14.300 -5.655 -17.574 1.00 0.00 H new ATOM 229 N ILE A 19 9.283 -5.971 -15.415 1.00 0.00 N ATOM 230 CA ILE A 19 8.394 -6.530 -14.404 1.00 0.00 C ATOM 231 C ILE A 19 8.088 -7.996 -14.691 1.00 0.00 C ATOM 232 O ILE A 19 7.678 -8.741 -13.801 1.00 0.00 O ATOM 233 CB ILE A 19 7.070 -5.747 -14.325 1.00 0.00 C ATOM 234 CG1 ILE A 19 7.346 -4.253 -14.140 1.00 0.00 C ATOM 235 CG2 ILE A 19 6.209 -6.277 -13.189 1.00 0.00 C ATOM 236 CD1 ILE A 19 6.091 -3.413 -14.061 1.00 0.00 C ATOM 0 H ILE A 19 8.907 -5.160 -15.906 1.00 0.00 H new ATOM 0 HA ILE A 19 8.912 -6.450 -13.448 1.00 0.00 H new ATOM 0 HB ILE A 19 6.527 -5.884 -15.260 1.00 0.00 H new ATOM 0 HG12 ILE A 19 7.928 -4.109 -13.230 1.00 0.00 H new ATOM 0 HG13 ILE A 19 7.959 -3.899 -14.969 1.00 0.00 H new ATOM 0 HG21 ILE A 19 5.277 -5.714 -13.146 1.00 0.00 H new ATOM 0 HG22 ILE A 19 5.989 -7.331 -13.360 1.00 0.00 H new ATOM 0 HG23 ILE A 19 6.744 -6.167 -12.245 1.00 0.00 H new ATOM 0 HD11 ILE A 19 6.362 -2.365 -13.930 1.00 0.00 H new ATOM 0 HD12 ILE A 19 5.518 -3.527 -14.981 1.00 0.00 H new ATOM 0 HD13 ILE A 19 5.487 -3.740 -13.215 1.00 0.00 H new ATOM 248 N VAL A 20 8.294 -8.405 -15.939 1.00 0.00 N ATOM 249 CA VAL A 20 8.043 -9.783 -16.343 1.00 0.00 C ATOM 250 C VAL A 20 8.874 -10.758 -15.516 1.00 0.00 C ATOM 251 O VAL A 20 8.518 -11.928 -15.374 1.00 0.00 O ATOM 252 CB VAL A 20 8.356 -9.997 -17.836 1.00 0.00 C ATOM 253 CG1 VAL A 20 9.857 -9.949 -18.078 1.00 0.00 C ATOM 254 CG2 VAL A 20 7.771 -11.315 -18.319 1.00 0.00 C ATOM 0 H VAL A 20 8.634 -7.801 -16.688 1.00 0.00 H new ATOM 0 HA VAL A 20 6.984 -9.975 -16.171 1.00 0.00 H new ATOM 0 HB VAL A 20 7.894 -9.191 -18.406 1.00 0.00 H new ATOM 0 HG11 VAL A 20 10.060 -10.102 -19.138 1.00 0.00 H new ATOM 0 HG12 VAL A 20 10.244 -8.977 -17.771 1.00 0.00 H new ATOM 0 HG13 VAL A 20 10.344 -10.733 -17.499 1.00 0.00 H new ATOM 0 HG21 VAL A 20 8.002 -11.450 -19.376 1.00 0.00 H new ATOM 0 HG22 VAL A 20 8.202 -12.136 -17.746 1.00 0.00 H new ATOM 0 HG23 VAL A 20 6.690 -11.305 -18.182 1.00 0.00 H new ATOM 264 N ASP A 21 9.982 -10.268 -14.972 1.00 0.00 N ATOM 265 CA ASP A 21 10.864 -11.095 -14.157 1.00 0.00 C ATOM 266 C ASP A 21 10.846 -10.639 -12.701 1.00 0.00 C ATOM 267 O ASP A 21 11.479 -11.250 -11.839 1.00 0.00 O ATOM 268 CB ASP A 21 12.292 -11.046 -14.701 1.00 0.00 C ATOM 269 CG ASP A 21 13.211 -12.034 -14.010 1.00 0.00 C ATOM 270 OD1 ASP A 21 12.758 -13.160 -13.718 1.00 0.00 O ATOM 271 OD2 ASP A 21 14.382 -11.681 -13.759 1.00 0.00 O ATOM 0 H ASP A 21 10.291 -9.302 -15.081 1.00 0.00 H new ATOM 0 HA ASP A 21 10.501 -12.122 -14.202 1.00 0.00 H new ATOM 0 HB2 ASP A 21 12.277 -11.255 -15.771 1.00 0.00 H new ATOM 0 HB3 ASP A 21 12.689 -10.038 -14.579 1.00 0.00 H new ATOM 276 N LEU A 22 10.118 -9.560 -12.434 1.00 0.00 N ATOM 277 CA LEU A 22 10.017 -9.020 -11.082 1.00 0.00 C ATOM 278 C LEU A 22 9.751 -10.131 -10.071 1.00 0.00 C ATOM 279 O LEU A 22 9.228 -11.190 -10.419 1.00 0.00 O ATOM 280 CB LEU A 22 8.905 -7.973 -11.012 1.00 0.00 C ATOM 281 CG LEU A 22 9.247 -6.680 -10.270 1.00 0.00 C ATOM 282 CD1 LEU A 22 10.131 -5.790 -11.129 1.00 0.00 C ATOM 283 CD2 LEU A 22 7.977 -5.944 -9.868 1.00 0.00 C ATOM 0 H LEU A 22 9.589 -9.042 -13.136 1.00 0.00 H new ATOM 0 HA LEU A 22 10.967 -8.548 -10.833 1.00 0.00 H new ATOM 0 HB2 LEU A 22 8.609 -7.717 -12.030 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.037 -8.425 -10.532 1.00 0.00 H new ATOM 0 HG LEU A 22 9.796 -6.938 -9.364 1.00 0.00 H new ATOM 0 HD11 LEU A 22 10.364 -4.875 -10.585 1.00 0.00 H new ATOM 0 HD12 LEU A 22 11.055 -6.316 -11.367 1.00 0.00 H new ATOM 0 HD13 LEU A 22 9.608 -5.540 -12.052 1.00 0.00 H new ATOM 0 HD21 LEU A 22 8.239 -5.027 -9.341 1.00 0.00 H new ATOM 0 HD22 LEU A 22 7.401 -5.698 -10.760 1.00 0.00 H new ATOM 0 HD23 LEU A 22 7.380 -6.580 -9.214 1.00 0.00 H new ATOM 295 N LEU A 23 10.111 -9.880 -8.817 1.00 0.00 N ATOM 296 CA LEU A 23 9.909 -10.858 -7.753 1.00 0.00 C ATOM 297 C LEU A 23 9.393 -10.184 -6.486 1.00 0.00 C ATOM 298 O LEU A 23 8.883 -10.847 -5.581 1.00 0.00 O ATOM 299 CB LEU A 23 11.216 -11.596 -7.457 1.00 0.00 C ATOM 300 CG LEU A 23 11.301 -12.290 -6.097 1.00 0.00 C ATOM 301 CD1 LEU A 23 12.182 -13.527 -6.183 1.00 0.00 C ATOM 302 CD2 LEU A 23 11.827 -11.331 -5.040 1.00 0.00 C ATOM 0 H LEU A 23 10.544 -9.008 -8.512 1.00 0.00 H new ATOM 0 HA LEU A 23 9.162 -11.577 -8.090 1.00 0.00 H new ATOM 0 HB2 LEU A 23 11.372 -12.344 -8.235 1.00 0.00 H new ATOM 0 HB3 LEU A 23 12.037 -10.883 -7.531 1.00 0.00 H new ATOM 0 HG LEU A 23 10.298 -12.603 -5.807 1.00 0.00 H new ATOM 0 HD11 LEU A 23 12.231 -14.008 -5.206 1.00 0.00 H new ATOM 0 HD12 LEU A 23 11.762 -14.223 -6.909 1.00 0.00 H new ATOM 0 HD13 LEU A 23 13.185 -13.238 -6.496 1.00 0.00 H new ATOM 0 HD21 LEU A 23 11.881 -11.843 -4.079 1.00 0.00 H new ATOM 0 HD22 LEU A 23 12.822 -10.987 -5.324 1.00 0.00 H new ATOM 0 HD23 LEU A 23 11.156 -10.476 -4.959 1.00 0.00 H new ATOM 314 N CYS A 24 9.528 -8.864 -6.427 1.00 0.00 N ATOM 315 CA CYS A 24 9.074 -8.099 -5.272 1.00 0.00 C ATOM 316 C CYS A 24 7.729 -7.435 -5.553 1.00 0.00 C ATOM 317 O CYS A 24 7.199 -7.528 -6.660 1.00 0.00 O ATOM 318 CB CYS A 24 10.110 -7.038 -4.897 1.00 0.00 C ATOM 319 SG CYS A 24 11.796 -7.405 -5.484 1.00 0.00 S ATOM 0 H CYS A 24 9.949 -8.301 -7.166 1.00 0.00 H new ATOM 0 HA CYS A 24 8.951 -8.789 -4.437 1.00 0.00 H new ATOM 0 HB2 CYS A 24 9.795 -6.078 -5.306 1.00 0.00 H new ATOM 0 HB3 CYS A 24 10.129 -6.932 -3.812 1.00 0.00 H new ATOM 324 N ILE A 25 7.183 -6.767 -4.543 1.00 0.00 N ATOM 325 CA ILE A 25 5.901 -6.087 -4.681 1.00 0.00 C ATOM 326 C ILE A 25 6.014 -4.616 -4.295 1.00 0.00 C ATOM 327 O ILE A 25 5.360 -3.756 -4.885 1.00 0.00 O ATOM 328 CB ILE A 25 4.815 -6.751 -3.815 1.00 0.00 C ATOM 329 CG1 ILE A 25 4.757 -8.254 -4.095 1.00 0.00 C ATOM 330 CG2 ILE A 25 3.462 -6.106 -4.075 1.00 0.00 C ATOM 331 CD1 ILE A 25 3.730 -8.986 -3.258 1.00 0.00 C ATOM 0 H ILE A 25 7.608 -6.682 -3.620 1.00 0.00 H new ATOM 0 HA ILE A 25 5.615 -6.164 -5.730 1.00 0.00 H new ATOM 0 HB ILE A 25 5.069 -6.605 -2.765 1.00 0.00 H new ATOM 0 HG12 ILE A 25 4.532 -8.410 -5.150 1.00 0.00 H new ATOM 0 HG13 ILE A 25 5.740 -8.688 -3.911 1.00 0.00 H new ATOM 0 HG21 ILE A 25 2.705 -6.586 -3.455 1.00 0.00 H new ATOM 0 HG22 ILE A 25 3.512 -5.045 -3.830 1.00 0.00 H new ATOM 0 HG23 ILE A 25 3.199 -6.224 -5.126 1.00 0.00 H new ATOM 0 HD11 ILE A 25 3.745 -10.046 -3.510 1.00 0.00 H new ATOM 0 HD12 ILE A 25 3.966 -8.861 -2.201 1.00 0.00 H new ATOM 0 HD13 ILE A 25 2.739 -8.579 -3.460 1.00 0.00 H new ATOM 343 N VAL A 26 6.851 -4.333 -3.301 1.00 0.00 N ATOM 344 CA VAL A 26 7.053 -2.966 -2.838 1.00 0.00 C ATOM 345 C VAL A 26 8.184 -2.288 -3.602 1.00 0.00 C ATOM 346 O VAL A 26 8.691 -1.245 -3.187 1.00 0.00 O ATOM 347 CB VAL A 26 7.369 -2.925 -1.331 1.00 0.00 C ATOM 348 CG1 VAL A 26 7.187 -1.517 -0.785 1.00 0.00 C ATOM 349 CG2 VAL A 26 6.496 -3.916 -0.577 1.00 0.00 C ATOM 0 H VAL A 26 7.400 -5.033 -2.801 1.00 0.00 H new ATOM 0 HA VAL A 26 6.122 -2.429 -3.021 1.00 0.00 H new ATOM 0 HB VAL A 26 8.411 -3.212 -1.188 1.00 0.00 H new ATOM 0 HG11 VAL A 26 7.415 -1.508 0.281 1.00 0.00 H new ATOM 0 HG12 VAL A 26 7.859 -0.835 -1.306 1.00 0.00 H new ATOM 0 HG13 VAL A 26 6.156 -1.198 -0.939 1.00 0.00 H new ATOM 0 HG21 VAL A 26 6.733 -3.874 0.486 1.00 0.00 H new ATOM 0 HG22 VAL A 26 5.446 -3.663 -0.726 1.00 0.00 H new ATOM 0 HG23 VAL A 26 6.683 -4.923 -0.950 1.00 0.00 H new ATOM 359 N HIS A 27 8.576 -2.887 -4.723 1.00 0.00 N ATOM 360 CA HIS A 27 9.648 -2.340 -5.547 1.00 0.00 C ATOM 361 C HIS A 27 9.330 -0.911 -5.975 1.00 0.00 C ATOM 362 O HIS A 27 8.354 -0.317 -5.515 1.00 0.00 O ATOM 363 CB HIS A 27 9.869 -3.217 -6.780 1.00 0.00 C ATOM 364 CG HIS A 27 8.839 -3.017 -7.849 1.00 0.00 C ATOM 365 ND1 HIS A 27 7.501 -2.834 -7.766 1.00 0.00 N flip ATOM 366 CD2 HIS A 27 9.145 -2.992 -9.194 1.00 0.00 C flip ATOM 367 CE1 HIS A 27 7.027 -2.702 -9.048 1.00 0.00 C flip ATOM 368 NE2 HIS A 27 8.039 -2.800 -9.891 1.00 0.00 N flip ATOM 0 H HIS A 27 8.167 -3.750 -5.081 1.00 0.00 H new ATOM 0 HA HIS A 27 10.560 -2.327 -4.951 1.00 0.00 H new ATOM 0 HB2 HIS A 27 10.855 -3.007 -7.193 1.00 0.00 H new ATOM 0 HB3 HIS A 27 9.867 -4.264 -6.476 1.00 0.00 H new ATOM 0 HD1 HIS A 27 6.947 -2.800 -6.910 1.00 0.00 H new ATOM 0 HD2 HIS A 27 10.134 -3.111 -9.612 1.00 0.00 H new ATOM 0 HE1 HIS A 27 5.994 -2.544 -9.322 1.00 0.00 H new ATOM 376 N VAL A 28 10.160 -0.363 -6.857 1.00 0.00 N ATOM 377 CA VAL A 28 9.966 0.996 -7.347 1.00 0.00 C ATOM 378 C VAL A 28 9.906 1.028 -8.870 1.00 0.00 C ATOM 379 O VAL A 28 10.648 0.317 -9.547 1.00 0.00 O ATOM 380 CB VAL A 28 11.094 1.931 -6.869 1.00 0.00 C ATOM 381 CG1 VAL A 28 11.193 3.152 -7.770 1.00 0.00 C ATOM 382 CG2 VAL A 28 10.867 2.342 -5.422 1.00 0.00 C ATOM 0 H VAL A 28 10.973 -0.840 -7.247 1.00 0.00 H new ATOM 0 HA VAL A 28 9.017 1.346 -6.942 1.00 0.00 H new ATOM 0 HB VAL A 28 12.039 1.391 -6.925 1.00 0.00 H new ATOM 0 HG11 VAL A 28 11.995 3.801 -7.417 1.00 0.00 H new ATOM 0 HG12 VAL A 28 11.406 2.835 -8.791 1.00 0.00 H new ATOM 0 HG13 VAL A 28 10.249 3.697 -7.749 1.00 0.00 H new ATOM 0 HG21 VAL A 28 11.673 3.002 -5.101 1.00 0.00 H new ATOM 0 HG22 VAL A 28 9.914 2.865 -5.337 1.00 0.00 H new ATOM 0 HG23 VAL A 28 10.851 1.454 -4.790 1.00 0.00 H new ATOM 392 N THR A 29 9.016 1.859 -9.404 1.00 0.00 N ATOM 393 CA THR A 29 8.857 1.984 -10.847 1.00 0.00 C ATOM 394 C THR A 29 8.848 3.447 -11.275 1.00 0.00 C ATOM 395 O THR A 29 8.018 3.863 -12.083 1.00 0.00 O ATOM 396 CB THR A 29 7.558 1.312 -11.330 1.00 0.00 C ATOM 397 OG1 THR A 29 6.531 1.465 -10.344 1.00 0.00 O ATOM 398 CG2 THR A 29 7.784 -0.167 -11.607 1.00 0.00 C ATOM 0 H THR A 29 8.394 2.456 -8.858 1.00 0.00 H new ATOM 0 HA THR A 29 9.709 1.480 -11.303 1.00 0.00 H new ATOM 0 HB THR A 29 7.248 1.796 -12.256 1.00 0.00 H new ATOM 0 HG1 THR A 29 5.708 1.037 -10.660 1.00 0.00 H new ATOM 0 HG21 THR A 29 6.853 -0.620 -11.947 1.00 0.00 H new ATOM 0 HG22 THR A 29 8.545 -0.280 -12.379 1.00 0.00 H new ATOM 0 HG23 THR A 29 8.116 -0.662 -10.694 1.00 0.00 H new ATOM 406 N VAL A 30 9.777 4.225 -10.728 1.00 0.00 N ATOM 407 CA VAL A 30 9.877 5.642 -11.054 1.00 0.00 C ATOM 408 C VAL A 30 11.142 5.934 -11.853 1.00 0.00 C ATOM 409 O VAL A 30 12.210 5.399 -11.562 1.00 0.00 O ATOM 410 CB VAL A 30 9.873 6.512 -9.783 1.00 0.00 C ATOM 411 CG1 VAL A 30 9.656 7.975 -10.138 1.00 0.00 C ATOM 412 CG2 VAL A 30 8.810 6.028 -8.809 1.00 0.00 C ATOM 0 H VAL A 30 10.471 3.897 -10.057 1.00 0.00 H new ATOM 0 HA VAL A 30 9.004 5.890 -11.658 1.00 0.00 H new ATOM 0 HB VAL A 30 10.845 6.421 -9.299 1.00 0.00 H new ATOM 0 HG11 VAL A 30 9.656 8.574 -9.227 1.00 0.00 H new ATOM 0 HG12 VAL A 30 10.458 8.313 -10.795 1.00 0.00 H new ATOM 0 HG13 VAL A 30 8.698 8.088 -10.646 1.00 0.00 H new ATOM 0 HG21 VAL A 30 8.822 6.654 -7.917 1.00 0.00 H new ATOM 0 HG22 VAL A 30 7.829 6.088 -9.281 1.00 0.00 H new ATOM 0 HG23 VAL A 30 9.016 4.995 -8.530 1.00 0.00 H new ATOM 422 N GLY A 31 11.013 6.789 -12.864 1.00 0.00 N ATOM 423 CA GLY A 31 12.154 7.138 -13.690 1.00 0.00 C ATOM 424 C GLY A 31 12.406 6.124 -14.788 1.00 0.00 C ATOM 425 O GLY A 31 13.255 6.335 -15.655 1.00 0.00 O ATOM 0 H GLY A 31 10.139 7.246 -13.125 1.00 0.00 H new ATOM 0 HA2 GLY A 31 11.989 8.119 -14.136 1.00 0.00 H new ATOM 0 HA3 GLY A 31 13.042 7.218 -13.063 1.00 0.00 H new ATOM 429 N CYS A 32 11.669 5.019 -14.753 1.00 0.00 N ATOM 430 CA CYS A 32 11.817 3.967 -15.751 1.00 0.00 C ATOM 431 C CYS A 32 10.729 4.070 -16.815 1.00 0.00 C ATOM 432 O CYS A 32 9.896 4.976 -16.781 1.00 0.00 O ATOM 433 CB CYS A 32 11.766 2.591 -15.084 1.00 0.00 C ATOM 434 SG CYS A 32 13.400 1.921 -14.637 1.00 0.00 S ATOM 0 H CYS A 32 10.962 4.829 -14.043 1.00 0.00 H new ATOM 0 HA CYS A 32 12.786 4.093 -16.234 1.00 0.00 H new ATOM 0 HB2 CYS A 32 11.154 2.657 -14.185 1.00 0.00 H new ATOM 0 HB3 CYS A 32 11.270 1.891 -15.756 1.00 0.00 H new ATOM 439 N SER A 33 10.742 3.134 -17.759 1.00 0.00 N ATOM 440 CA SER A 33 9.758 3.120 -18.835 1.00 0.00 C ATOM 441 C SER A 33 8.505 2.357 -18.417 1.00 0.00 C ATOM 442 O SER A 33 8.571 1.425 -17.616 1.00 0.00 O ATOM 443 CB SER A 33 10.357 2.488 -20.094 1.00 0.00 C ATOM 444 OG SER A 33 11.243 3.384 -20.742 1.00 0.00 O ATOM 0 H SER A 33 11.423 2.376 -17.800 1.00 0.00 H new ATOM 0 HA SER A 33 9.479 4.151 -19.051 1.00 0.00 H new ATOM 0 HB2 SER A 33 10.889 1.574 -19.828 1.00 0.00 H new ATOM 0 HB3 SER A 33 9.557 2.204 -20.778 1.00 0.00 H new ATOM 0 HG SER A 33 11.614 2.956 -21.542 1.00 0.00 H new ATOM 450 N GLY A 34 7.363 2.760 -18.965 1.00 0.00 N ATOM 451 CA GLY A 34 6.111 2.105 -18.637 1.00 0.00 C ATOM 452 C GLY A 34 6.146 0.615 -18.914 1.00 0.00 C ATOM 453 O GLY A 34 6.088 0.188 -20.066 1.00 0.00 O ATOM 0 H GLY A 34 7.283 3.529 -19.631 1.00 0.00 H new ATOM 0 HA2 GLY A 34 5.883 2.270 -17.584 1.00 0.00 H new ATOM 0 HA3 GLY A 34 5.305 2.560 -19.213 1.00 0.00 H new ATOM 457 N GLY A 35 6.243 -0.180 -17.852 1.00 0.00 N ATOM 458 CA GLY A 35 6.287 -1.623 -18.007 1.00 0.00 C ATOM 459 C GLY A 35 7.543 -2.232 -17.418 1.00 0.00 C ATOM 460 O GLY A 35 7.694 -3.453 -17.387 1.00 0.00 O ATOM 0 H GLY A 35 6.292 0.149 -16.888 1.00 0.00 H new ATOM 0 HA2 GLY A 35 5.414 -2.064 -17.526 1.00 0.00 H new ATOM 0 HA3 GLY A 35 6.228 -1.873 -19.066 1.00 0.00 H new ATOM 464 N PHE A 36 8.449 -1.379 -16.950 1.00 0.00 N ATOM 465 CA PHE A 36 9.700 -1.840 -16.361 1.00 0.00 C ATOM 466 C PHE A 36 9.952 -1.161 -15.017 1.00 0.00 C ATOM 467 O PHE A 36 9.880 0.062 -14.904 1.00 0.00 O ATOM 468 CB PHE A 36 10.868 -1.564 -17.310 1.00 0.00 C ATOM 469 CG PHE A 36 10.651 -2.097 -18.698 1.00 0.00 C ATOM 470 CD1 PHE A 36 9.878 -1.397 -19.610 1.00 0.00 C ATOM 471 CD2 PHE A 36 11.220 -3.298 -19.090 1.00 0.00 C ATOM 472 CE1 PHE A 36 9.676 -1.886 -20.887 1.00 0.00 C ATOM 473 CE2 PHE A 36 11.021 -3.792 -20.366 1.00 0.00 C ATOM 474 CZ PHE A 36 10.249 -3.084 -21.266 1.00 0.00 C ATOM 0 H PHE A 36 8.340 -0.365 -16.968 1.00 0.00 H new ATOM 0 HA PHE A 36 9.620 -2.915 -16.197 1.00 0.00 H new ATOM 0 HB2 PHE A 36 11.035 -0.488 -17.364 1.00 0.00 H new ATOM 0 HB3 PHE A 36 11.774 -2.007 -16.897 1.00 0.00 H new ATOM 0 HD1 PHE A 36 9.428 -0.459 -19.320 1.00 0.00 H new ATOM 0 HD2 PHE A 36 11.826 -3.855 -18.391 1.00 0.00 H new ATOM 0 HE1 PHE A 36 9.070 -1.331 -21.588 1.00 0.00 H new ATOM 0 HE2 PHE A 36 11.469 -4.730 -20.658 1.00 0.00 H new ATOM 0 HZ PHE A 36 10.094 -3.466 -22.264 1.00 0.00 H new ATOM 484 N GLY A 37 10.247 -1.966 -14.000 1.00 0.00 N ATOM 485 CA GLY A 37 10.503 -1.426 -12.678 1.00 0.00 C ATOM 486 C GLY A 37 11.878 -1.796 -12.157 1.00 0.00 C ATOM 487 O GLY A 37 12.704 -2.337 -12.893 1.00 0.00 O ATOM 0 H GLY A 37 10.313 -2.982 -14.069 1.00 0.00 H new ATOM 0 HA2 GLY A 37 10.409 -0.340 -12.708 1.00 0.00 H new ATOM 0 HA3 GLY A 37 9.745 -1.793 -11.986 1.00 0.00 H new ATOM 491 N CYS A 38 12.126 -1.504 -10.885 1.00 0.00 N ATOM 492 CA CYS A 38 13.410 -1.807 -10.266 1.00 0.00 C ATOM 493 C CYS A 38 13.227 -2.228 -8.811 1.00 0.00 C ATOM 494 O CYS A 38 12.368 -1.700 -8.104 1.00 0.00 O ATOM 495 CB CYS A 38 14.337 -0.593 -10.344 1.00 0.00 C ATOM 496 SG CYS A 38 14.346 0.233 -11.968 1.00 0.00 S ATOM 0 H CYS A 38 11.453 -1.057 -10.262 1.00 0.00 H new ATOM 0 HA CYS A 38 13.861 -2.636 -10.812 1.00 0.00 H new ATOM 0 HB2 CYS A 38 14.038 0.128 -9.583 1.00 0.00 H new ATOM 0 HB3 CYS A 38 15.352 -0.908 -10.103 1.00 0.00 H new ATOM 501 N CYS A 39 14.040 -3.182 -8.370 1.00 0.00 N ATOM 502 CA CYS A 39 13.969 -3.675 -7.000 1.00 0.00 C ATOM 503 C CYS A 39 15.259 -3.368 -6.244 1.00 0.00 C ATOM 504 O CYS A 39 16.268 -2.996 -6.843 1.00 0.00 O ATOM 505 CB CYS A 39 13.707 -5.183 -6.991 1.00 0.00 C ATOM 506 SG CYS A 39 12.692 -5.752 -5.590 1.00 0.00 S ATOM 0 H CYS A 39 14.756 -3.629 -8.942 1.00 0.00 H new ATOM 0 HA CYS A 39 13.145 -3.166 -6.500 1.00 0.00 H new ATOM 0 HB2 CYS A 39 13.211 -5.461 -7.921 1.00 0.00 H new ATOM 0 HB3 CYS A 39 14.663 -5.707 -6.970 1.00 0.00 H new ATOM 511 N ARG A 40 15.217 -3.527 -4.925 1.00 0.00 N ATOM 512 CA ARG A 40 16.381 -3.266 -4.087 1.00 0.00 C ATOM 513 C ARG A 40 17.513 -4.236 -4.411 1.00 0.00 C ATOM 514 O ARG A 40 17.458 -5.412 -4.051 1.00 0.00 O ATOM 515 CB ARG A 40 16.006 -3.379 -2.608 1.00 0.00 C ATOM 516 CG ARG A 40 14.850 -2.480 -2.202 1.00 0.00 C ATOM 517 CD ARG A 40 15.314 -1.052 -1.957 1.00 0.00 C ATOM 518 NE ARG A 40 16.066 -0.927 -0.712 1.00 0.00 N ATOM 519 CZ ARG A 40 17.104 -0.112 -0.558 1.00 0.00 C ATOM 520 NH1 ARG A 40 17.509 0.647 -1.567 1.00 0.00 N ATOM 521 NH2 ARG A 40 17.737 -0.054 0.606 1.00 0.00 N ATOM 0 H ARG A 40 14.390 -3.835 -4.414 1.00 0.00 H new ATOM 0 HA ARG A 40 16.725 -2.252 -4.292 1.00 0.00 H new ATOM 0 HB2 ARG A 40 15.746 -4.414 -2.386 1.00 0.00 H new ATOM 0 HB3 ARG A 40 16.877 -3.132 -2.001 1.00 0.00 H new ATOM 0 HG2 ARG A 40 14.090 -2.488 -2.983 1.00 0.00 H new ATOM 0 HG3 ARG A 40 14.383 -2.872 -1.299 1.00 0.00 H new ATOM 0 HD2 ARG A 40 15.936 -0.725 -2.790 1.00 0.00 H new ATOM 0 HD3 ARG A 40 14.449 -0.390 -1.926 1.00 0.00 H new ATOM 0 HE ARG A 40 15.779 -1.497 0.084 1.00 0.00 H new ATOM 0 HH11 ARG A 40 17.023 0.606 -2.463 1.00 0.00 H new ATOM 0 HH12 ARG A 40 18.306 1.272 -1.447 1.00 0.00 H new ATOM 0 HH21 ARG A 40 17.427 -0.636 1.385 1.00 0.00 H new ATOM 0 HH22 ARG A 40 18.534 0.572 0.723 1.00 0.00 H new ATOM 535 N ILE A 41 18.537 -3.735 -5.093 1.00 0.00 N ATOM 536 CA ILE A 41 19.682 -4.557 -5.465 1.00 0.00 C ATOM 537 C ILE A 41 20.813 -4.415 -4.452 1.00 0.00 C ATOM 538 O ILE A 41 21.328 -5.407 -3.938 1.00 0.00 O ATOM 539 CB ILE A 41 20.211 -4.186 -6.863 1.00 0.00 C ATOM 540 CG1 ILE A 41 19.115 -4.376 -7.914 1.00 0.00 C ATOM 541 CG2 ILE A 41 21.433 -5.024 -7.207 1.00 0.00 C ATOM 542 CD1 ILE A 41 19.554 -4.021 -9.317 1.00 0.00 C ATOM 0 H ILE A 41 18.597 -2.764 -5.399 1.00 0.00 H new ATOM 0 HA ILE A 41 19.337 -5.591 -5.479 1.00 0.00 H new ATOM 0 HB ILE A 41 20.505 -3.136 -6.857 1.00 0.00 H new ATOM 0 HG12 ILE A 41 18.784 -5.414 -7.898 1.00 0.00 H new ATOM 0 HG13 ILE A 41 18.255 -3.763 -7.645 1.00 0.00 H new ATOM 0 HG21 ILE A 41 21.795 -4.750 -8.198 1.00 0.00 H new ATOM 0 HG22 ILE A 41 22.217 -4.843 -6.472 1.00 0.00 H new ATOM 0 HG23 ILE A 41 21.164 -6.080 -7.198 1.00 0.00 H new ATOM 0 HD11 ILE A 41 18.726 -4.180 -10.008 1.00 0.00 H new ATOM 0 HD12 ILE A 41 19.858 -2.975 -9.349 1.00 0.00 H new ATOM 0 HD13 ILE A 41 20.395 -4.652 -9.606 1.00 0.00 H new ATOM 554 N GLY A 42 21.194 -3.173 -4.168 1.00 0.00 N ATOM 555 CA GLY A 42 22.261 -2.924 -3.217 1.00 0.00 C ATOM 556 C GLY A 42 22.124 -1.578 -2.532 1.00 0.00 C ATOM 557 O GLY A 42 21.731 -1.504 -1.368 1.00 0.00 O ATOM 0 H GLY A 42 20.783 -2.335 -4.580 1.00 0.00 H new ATOM 0 HA2 GLY A 42 22.264 -3.713 -2.465 1.00 0.00 H new ATOM 0 HA3 GLY A 42 23.221 -2.970 -3.732 1.00 0.00 H new TER 561 GLY A 42