USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 306 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 30 SER OG : rot 92:sc= 0.103 USER MOD Set 1.2: A 32 HIS :FLIP no HE2:sc= -2.28 F(o=-2.8!,f=-2.2) USER MOD Single : A 1 ASP N :NH3+ -138:sc= 0.163 (180deg=-0.437) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 6:sc= -0.547 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -3.62! C(o=-3.6!,f=-11!) USER MOD Single : A 18 THR OG1 : rot -170:sc= -0.0264 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0.0814 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ -159:sc= 0 (180deg=-0.0068) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -0.708 -1.020 -2.302 1.00 0.00 N ATOM 2 CA ASP A 1 0.046 -0.403 -3.430 1.00 0.00 C ATOM 3 C ASP A 1 -0.499 -0.971 -4.708 1.00 0.00 C ATOM 4 O ASP A 1 -1.304 -1.882 -4.631 1.00 0.00 O ATOM 5 CB ASP A 1 1.521 -0.754 -3.285 1.00 0.00 C ATOM 6 CG ASP A 1 1.965 -0.219 -1.926 1.00 0.00 C ATOM 7 OD1 ASP A 1 1.546 0.898 -1.645 1.00 0.00 O ATOM 8 OD2 ASP A 1 2.670 -0.978 -1.289 1.00 0.00 O ATOM 0 H1 ASP A 1 -0.928 -0.292 -1.592 1.00 0.00 H new ATOM 0 H2 ASP A 1 -1.593 -1.433 -2.660 1.00 0.00 H new ATOM 0 H3 ASP A 1 -0.130 -1.766 -1.865 1.00 0.00 H new ATOM 0 HA ASP A 1 -0.059 0.682 -3.431 1.00 0.00 H new ATOM 0 HB2 ASP A 1 1.670 -1.832 -3.345 1.00 0.00 H new ATOM 0 HB3 ASP A 1 2.107 -0.306 -4.088 1.00 0.00 H new ATOM 15 N CYS A 2 -0.041 -0.438 -5.810 1.00 0.00 N ATOM 16 CA CYS A 2 -0.531 -0.932 -7.147 1.00 0.00 C ATOM 17 C CYS A 2 0.623 -0.991 -8.183 1.00 0.00 C ATOM 18 O CYS A 2 1.752 -0.733 -7.833 1.00 0.00 O ATOM 19 CB CYS A 2 -1.659 0.018 -7.628 1.00 0.00 C ATOM 20 SG CYS A 2 -3.089 0.254 -6.543 1.00 0.00 S ATOM 0 H CYS A 2 0.647 0.314 -5.851 1.00 0.00 H new ATOM 0 HA CYS A 2 -0.915 -1.947 -7.045 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.216 0.996 -7.814 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -2.024 -0.354 -8.585 1.00 0.00 H new ATOM 25 N LEU A 3 0.370 -1.315 -9.430 1.00 0.00 N ATOM 26 CA LEU A 3 1.497 -1.375 -10.435 1.00 0.00 C ATOM 27 C LEU A 3 1.495 -0.136 -11.330 1.00 0.00 C ATOM 28 O LEU A 3 0.452 0.441 -11.567 1.00 0.00 O ATOM 29 CB LEU A 3 1.337 -2.646 -11.337 1.00 0.00 C ATOM 30 CG LEU A 3 1.939 -3.910 -10.651 1.00 0.00 C ATOM 31 CD1 LEU A 3 1.515 -5.165 -11.382 1.00 0.00 C ATOM 32 CD2 LEU A 3 3.442 -3.821 -10.757 1.00 0.00 C ATOM 0 H LEU A 3 -0.554 -1.539 -9.798 1.00 0.00 H new ATOM 0 HA LEU A 3 2.437 -1.418 -9.885 1.00 0.00 H new ATOM 0 HB2 LEU A 3 0.281 -2.813 -11.549 1.00 0.00 H new ATOM 0 HB3 LEU A 3 1.831 -2.479 -12.294 1.00 0.00 H new ATOM 0 HG LEU A 3 1.596 -3.952 -9.617 1.00 0.00 H new ATOM 0 HD11 LEU A 3 1.945 -6.036 -10.888 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.428 -5.242 -11.372 1.00 0.00 H new ATOM 0 HD13 LEU A 3 1.866 -5.122 -12.413 1.00 0.00 H new ATOM 0 HD21 LEU A 3 3.892 -4.694 -10.285 1.00 0.00 H new ATOM 0 HD22 LEU A 3 3.731 -3.787 -11.807 1.00 0.00 H new ATOM 0 HD23 LEU A 3 3.789 -2.918 -10.256 1.00 0.00 H new ATOM 44 N SER A 4 2.645 0.249 -11.809 1.00 0.00 N ATOM 45 CA SER A 4 2.708 1.442 -12.689 1.00 0.00 C ATOM 46 C SER A 4 2.128 1.254 -14.097 1.00 0.00 C ATOM 47 O SER A 4 2.844 0.923 -15.023 1.00 0.00 O ATOM 48 CB SER A 4 4.171 1.868 -12.794 1.00 0.00 C ATOM 49 OG SER A 4 4.161 3.200 -12.317 1.00 0.00 O ATOM 0 H SER A 4 3.538 -0.210 -11.629 1.00 0.00 H new ATOM 0 HA SER A 4 2.077 2.202 -12.227 1.00 0.00 H new ATOM 0 HB2 SER A 4 4.819 1.231 -12.192 1.00 0.00 H new ATOM 0 HB3 SER A 4 4.533 1.812 -13.821 1.00 0.00 H new ATOM 0 HG SER A 4 5.070 3.564 -12.345 1.00 0.00 H new ATOM 55 N GLY A 5 0.844 1.464 -14.228 1.00 0.00 N ATOM 56 CA GLY A 5 0.175 1.323 -15.568 1.00 0.00 C ATOM 57 C GLY A 5 0.831 2.210 -16.645 1.00 0.00 C ATOM 58 O GLY A 5 0.492 2.123 -17.807 1.00 0.00 O ATOM 0 H GLY A 5 0.222 1.729 -13.464 1.00 0.00 H new ATOM 0 HA2 GLY A 5 0.216 0.281 -15.884 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -0.879 1.587 -15.475 1.00 0.00 H new ATOM 62 N ARG A 6 1.748 3.052 -16.234 1.00 0.00 N ATOM 63 CA ARG A 6 2.451 3.952 -17.194 1.00 0.00 C ATOM 64 C ARG A 6 3.893 3.430 -17.390 1.00 0.00 C ATOM 65 O ARG A 6 4.507 3.763 -18.382 1.00 0.00 O ATOM 66 CB ARG A 6 2.459 5.428 -16.630 1.00 0.00 C ATOM 67 CG ARG A 6 2.951 6.352 -17.768 1.00 0.00 C ATOM 68 CD ARG A 6 2.909 7.853 -17.415 1.00 0.00 C ATOM 69 NE ARG A 6 1.499 8.393 -17.483 1.00 0.00 N ATOM 70 CZ ARG A 6 1.127 9.360 -16.678 1.00 0.00 C ATOM 71 NH1 ARG A 6 2.062 10.079 -16.172 1.00 0.00 N ATOM 72 NH2 ARG A 6 -0.134 9.562 -16.421 1.00 0.00 N ATOM 0 H ARG A 6 2.041 3.153 -15.262 1.00 0.00 H new ATOM 0 HA ARG A 6 1.938 3.959 -18.155 1.00 0.00 H new ATOM 0 HB2 ARG A 6 1.461 5.720 -16.302 1.00 0.00 H new ATOM 0 HB3 ARG A 6 3.114 5.504 -15.762 1.00 0.00 H new ATOM 0 HG2 ARG A 6 3.973 6.078 -18.029 1.00 0.00 H new ATOM 0 HG3 ARG A 6 2.339 6.179 -18.653 1.00 0.00 H new ATOM 0 HD2 ARG A 6 3.311 8.005 -16.413 1.00 0.00 H new ATOM 0 HD3 ARG A 6 3.547 8.409 -18.102 1.00 0.00 H new ATOM 0 HE ARG A 6 0.836 8.006 -18.155 1.00 0.00 H new ATOM 0 HH11 ARG A 6 3.036 9.885 -16.403 1.00 0.00 H new ATOM 0 HH12 ARG A 6 1.831 10.845 -15.539 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -0.843 8.965 -16.847 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -0.412 10.317 -15.794 1.00 0.00 H new ATOM 86 N TYR A 7 4.394 2.630 -16.475 1.00 0.00 N ATOM 87 CA TYR A 7 5.794 2.097 -16.619 1.00 0.00 C ATOM 88 C TYR A 7 5.619 0.834 -17.439 1.00 0.00 C ATOM 89 O TYR A 7 4.640 0.133 -17.289 1.00 0.00 O ATOM 90 CB TYR A 7 6.412 1.667 -15.262 1.00 0.00 C ATOM 91 CG TYR A 7 7.828 1.078 -15.383 1.00 0.00 C ATOM 92 CD1 TYR A 7 8.000 -0.282 -15.628 1.00 0.00 C ATOM 93 CD2 TYR A 7 8.950 1.880 -15.239 1.00 0.00 C ATOM 94 CE1 TYR A 7 9.268 -0.825 -15.722 1.00 0.00 C ATOM 95 CE2 TYR A 7 10.210 1.322 -15.336 1.00 0.00 C ATOM 96 CZ TYR A 7 10.382 -0.024 -15.574 1.00 0.00 C ATOM 97 OH TYR A 7 11.657 -0.552 -15.640 1.00 0.00 O ATOM 0 H TYR A 7 3.898 2.323 -15.638 1.00 0.00 H new ATOM 0 HA TYR A 7 6.445 2.857 -17.051 1.00 0.00 H new ATOM 0 HB2 TYR A 7 6.443 2.531 -14.598 1.00 0.00 H new ATOM 0 HB3 TYR A 7 5.760 0.929 -14.794 1.00 0.00 H new ATOM 0 HD1 TYR A 7 7.135 -0.918 -15.746 1.00 0.00 H new ATOM 0 HD2 TYR A 7 8.839 2.938 -15.052 1.00 0.00 H new ATOM 0 HE1 TYR A 7 9.387 -1.881 -15.912 1.00 0.00 H new ATOM 0 HE2 TYR A 7 11.078 1.954 -15.223 1.00 0.00 H new ATOM 0 HH TYR A 7 11.607 -1.497 -15.895 1.00 0.00 H new ATOM 107 N LYS A 8 6.563 0.554 -18.285 1.00 0.00 N ATOM 108 CA LYS A 8 6.452 -0.674 -19.116 1.00 0.00 C ATOM 109 C LYS A 8 7.858 -1.229 -19.196 1.00 0.00 C ATOM 110 O LYS A 8 8.815 -0.488 -19.111 1.00 0.00 O ATOM 111 CB LYS A 8 5.877 -0.291 -20.517 1.00 0.00 C ATOM 112 CG LYS A 8 4.502 0.403 -20.246 1.00 0.00 C ATOM 113 CD LYS A 8 3.592 0.599 -21.467 1.00 0.00 C ATOM 114 CE LYS A 8 4.308 1.385 -22.560 1.00 0.00 C ATOM 115 NZ LYS A 8 3.298 1.925 -23.525 1.00 0.00 N ATOM 0 H LYS A 8 7.401 1.115 -18.438 1.00 0.00 H new ATOM 0 HA LYS A 8 5.777 -1.422 -18.701 1.00 0.00 H new ATOM 0 HB2 LYS A 8 6.554 0.379 -21.046 1.00 0.00 H new ATOM 0 HB3 LYS A 8 5.751 -1.175 -21.142 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.961 -0.186 -19.506 1.00 0.00 H new ATOM 0 HG3 LYS A 8 4.692 1.379 -19.800 1.00 0.00 H new ATOM 0 HD2 LYS A 8 3.283 -0.372 -21.855 1.00 0.00 H new ATOM 0 HD3 LYS A 8 2.686 1.126 -21.169 1.00 0.00 H new ATOM 0 HE2 LYS A 8 4.881 2.202 -22.121 1.00 0.00 H new ATOM 0 HE3 LYS A 8 5.018 0.742 -23.081 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 3.784 2.462 -24.272 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 2.770 1.137 -23.952 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 2.638 2.552 -23.022 1.00 0.00 H new ATOM 129 N GLY A 9 7.919 -2.515 -19.354 1.00 0.00 N ATOM 130 CA GLY A 9 9.227 -3.209 -19.449 1.00 0.00 C ATOM 131 C GLY A 9 9.410 -4.004 -18.155 1.00 0.00 C ATOM 132 O GLY A 9 8.591 -3.896 -17.254 1.00 0.00 O ATOM 0 H GLY A 9 7.105 -3.126 -19.423 1.00 0.00 H new ATOM 0 HA2 GLY A 9 9.250 -3.871 -20.314 1.00 0.00 H new ATOM 0 HA3 GLY A 9 10.036 -2.490 -19.577 1.00 0.00 H new ATOM 136 N PRO A 10 10.464 -4.775 -18.098 1.00 0.00 N ATOM 137 CA PRO A 10 10.922 -5.399 -16.831 1.00 0.00 C ATOM 138 C PRO A 10 11.696 -4.383 -15.960 1.00 0.00 C ATOM 139 O PRO A 10 12.336 -3.494 -16.480 1.00 0.00 O ATOM 140 CB PRO A 10 11.778 -6.587 -17.288 1.00 0.00 C ATOM 141 CG PRO A 10 12.126 -6.357 -18.790 1.00 0.00 C ATOM 142 CD PRO A 10 11.311 -5.139 -19.268 1.00 0.00 C ATOM 0 HA PRO A 10 10.104 -5.729 -16.190 1.00 0.00 H new ATOM 0 HB2 PRO A 10 12.686 -6.659 -16.690 1.00 0.00 H new ATOM 0 HB3 PRO A 10 11.236 -7.524 -17.158 1.00 0.00 H new ATOM 0 HG2 PRO A 10 13.194 -6.177 -18.914 1.00 0.00 H new ATOM 0 HG3 PRO A 10 11.881 -7.239 -19.381 1.00 0.00 H new ATOM 0 HD2 PRO A 10 11.962 -4.315 -19.558 1.00 0.00 H new ATOM 0 HD3 PRO A 10 10.702 -5.385 -20.138 1.00 0.00 H new ATOM 150 N CYS A 11 11.620 -4.540 -14.664 1.00 0.00 N ATOM 151 CA CYS A 11 12.348 -3.591 -13.759 1.00 0.00 C ATOM 152 C CYS A 11 13.550 -4.383 -13.266 1.00 0.00 C ATOM 153 O CYS A 11 13.432 -5.130 -12.319 1.00 0.00 O ATOM 154 CB CYS A 11 11.442 -3.187 -12.565 1.00 0.00 C ATOM 155 SG CYS A 11 12.282 -2.317 -11.216 1.00 0.00 S ATOM 0 H CYS A 11 11.092 -5.275 -14.193 1.00 0.00 H new ATOM 0 HA CYS A 11 12.636 -2.669 -14.265 1.00 0.00 H new ATOM 0 HB2 CYS A 11 10.638 -2.553 -12.939 1.00 0.00 H new ATOM 0 HB3 CYS A 11 10.978 -4.087 -12.162 1.00 0.00 H new ATOM 160 N ALA A 12 14.689 -4.238 -13.883 1.00 0.00 N ATOM 161 CA ALA A 12 15.857 -5.037 -13.387 1.00 0.00 C ATOM 162 C ALA A 12 16.658 -4.159 -12.406 1.00 0.00 C ATOM 163 O ALA A 12 16.278 -3.041 -12.122 1.00 0.00 O ATOM 164 CB ALA A 12 16.698 -5.425 -14.575 1.00 0.00 C ATOM 0 H ALA A 12 14.865 -3.627 -14.680 1.00 0.00 H new ATOM 0 HA ALA A 12 15.537 -5.942 -12.870 1.00 0.00 H new ATOM 0 HB1 ALA A 12 17.555 -6.008 -14.239 1.00 0.00 H new ATOM 0 HB2 ALA A 12 16.101 -6.022 -15.264 1.00 0.00 H new ATOM 0 HB3 ALA A 12 17.047 -4.526 -15.083 1.00 0.00 H new ATOM 170 N VAL A 13 17.751 -4.659 -11.890 1.00 0.00 N ATOM 171 CA VAL A 13 18.592 -3.886 -10.942 1.00 0.00 C ATOM 172 C VAL A 13 18.812 -2.407 -11.313 1.00 0.00 C ATOM 173 O VAL A 13 19.088 -1.602 -10.447 1.00 0.00 O ATOM 174 CB VAL A 13 19.937 -4.632 -10.841 1.00 0.00 C ATOM 175 CG1 VAL A 13 19.791 -6.005 -10.236 1.00 0.00 C ATOM 176 CG2 VAL A 13 20.612 -4.690 -12.190 1.00 0.00 C ATOM 0 H VAL A 13 18.100 -5.595 -12.095 1.00 0.00 H new ATOM 0 HA VAL A 13 18.066 -3.834 -9.989 1.00 0.00 H new ATOM 0 HB VAL A 13 20.573 -4.065 -10.161 1.00 0.00 H new ATOM 0 HG11 VAL A 13 20.767 -6.487 -10.188 1.00 0.00 H new ATOM 0 HG12 VAL A 13 19.379 -5.918 -9.230 1.00 0.00 H new ATOM 0 HG13 VAL A 13 19.120 -6.604 -10.852 1.00 0.00 H new ATOM 0 HG21 VAL A 13 21.560 -5.220 -12.100 1.00 0.00 H new ATOM 0 HG22 VAL A 13 19.969 -5.214 -12.896 1.00 0.00 H new ATOM 0 HG23 VAL A 13 20.795 -3.677 -12.549 1.00 0.00 H new ATOM 186 N TRP A 14 18.686 -2.089 -12.576 1.00 0.00 N ATOM 187 CA TRP A 14 18.892 -0.688 -13.072 1.00 0.00 C ATOM 188 C TRP A 14 17.602 0.095 -13.361 1.00 0.00 C ATOM 189 O TRP A 14 17.666 1.159 -13.936 1.00 0.00 O ATOM 190 CB TRP A 14 19.754 -0.819 -14.335 1.00 0.00 C ATOM 191 CG TRP A 14 18.966 -1.694 -15.317 1.00 0.00 C ATOM 192 CD1 TRP A 14 17.785 -1.355 -15.903 1.00 0.00 C ATOM 193 CD2 TRP A 14 19.311 -2.930 -15.737 1.00 0.00 C ATOM 194 NE1 TRP A 14 17.484 -2.387 -16.630 1.00 0.00 N ATOM 195 CE2 TRP A 14 18.330 -3.399 -16.617 1.00 0.00 C ATOM 196 CE3 TRP A 14 20.420 -3.707 -15.414 1.00 0.00 C ATOM 197 CZ2 TRP A 14 18.471 -4.663 -17.179 1.00 0.00 C ATOM 198 CZ3 TRP A 14 20.557 -4.976 -15.981 1.00 0.00 C ATOM 199 CH2 TRP A 14 19.577 -5.446 -16.861 1.00 0.00 C ATOM 0 H TRP A 14 18.442 -2.758 -13.306 1.00 0.00 H new ATOM 0 HA TRP A 14 19.370 -0.101 -12.288 1.00 0.00 H new ATOM 0 HB2 TRP A 14 19.958 0.160 -14.767 1.00 0.00 H new ATOM 0 HB3 TRP A 14 20.718 -1.271 -14.101 1.00 0.00 H new ATOM 0 HD1 TRP A 14 17.227 -0.438 -15.789 1.00 0.00 H new ATOM 0 HE1 TRP A 14 16.630 -2.414 -17.187 1.00 0.00 H new ATOM 0 HE3 TRP A 14 21.168 -3.332 -14.731 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 17.723 -5.037 -17.862 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 21.413 -5.589 -15.742 1.00 0.00 H new ATOM 0 HH2 TRP A 14 19.680 -6.428 -17.299 1.00 0.00 H new ATOM 210 N ASP A 15 16.478 -0.440 -12.972 1.00 0.00 N ATOM 211 CA ASP A 15 15.163 0.247 -13.203 1.00 0.00 C ATOM 212 C ASP A 15 14.426 0.617 -11.908 1.00 0.00 C ATOM 213 O ASP A 15 13.514 1.415 -11.898 1.00 0.00 O ATOM 214 CB ASP A 15 14.264 -0.668 -14.036 1.00 0.00 C ATOM 215 CG ASP A 15 14.686 -0.777 -15.502 1.00 0.00 C ATOM 216 OD1 ASP A 15 14.768 0.252 -16.155 1.00 0.00 O ATOM 217 OD2 ASP A 15 14.912 -1.916 -15.883 1.00 0.00 O ATOM 0 H ASP A 15 16.408 -1.339 -12.495 1.00 0.00 H new ATOM 0 HA ASP A 15 15.383 1.180 -13.722 1.00 0.00 H new ATOM 0 HB2 ASP A 15 14.264 -1.664 -13.592 1.00 0.00 H new ATOM 0 HB3 ASP A 15 13.240 -0.297 -13.989 1.00 0.00 H new ATOM 222 N ASN A 16 14.801 0.035 -10.805 1.00 0.00 N ATOM 223 CA ASN A 16 14.085 0.382 -9.534 1.00 0.00 C ATOM 224 C ASN A 16 13.853 1.890 -9.342 1.00 0.00 C ATOM 225 O ASN A 16 12.743 2.356 -9.162 1.00 0.00 O ATOM 226 CB ASN A 16 14.900 -0.246 -8.395 1.00 0.00 C ATOM 227 CG ASN A 16 16.369 0.128 -8.374 1.00 0.00 C ATOM 228 OD1 ASN A 16 16.740 1.126 -7.795 1.00 0.00 O ATOM 229 ND2 ASN A 16 17.240 -0.622 -8.986 1.00 0.00 N ATOM 0 H ASN A 16 15.552 -0.650 -10.721 1.00 0.00 H new ATOM 0 HA ASN A 16 13.072 -0.020 -9.557 1.00 0.00 H new ATOM 0 HB2 ASN A 16 14.453 0.046 -7.445 1.00 0.00 H new ATOM 0 HB3 ASN A 16 14.818 -1.331 -8.465 1.00 0.00 H new ATOM 0 HD21 ASN A 16 18.228 -0.368 -8.976 1.00 0.00 H new ATOM 0 HD22 ASN A 16 16.934 -1.463 -9.475 1.00 0.00 H new ATOM 236 N GLU A 17 14.910 2.642 -9.372 1.00 0.00 N ATOM 237 CA GLU A 17 14.770 4.131 -9.202 1.00 0.00 C ATOM 238 C GLU A 17 13.796 4.667 -10.267 1.00 0.00 C ATOM 239 O GLU A 17 13.070 5.622 -10.034 1.00 0.00 O ATOM 240 CB GLU A 17 16.154 4.777 -9.358 1.00 0.00 C ATOM 241 CG GLU A 17 16.159 6.214 -8.753 1.00 0.00 C ATOM 242 CD GLU A 17 17.580 6.513 -8.265 1.00 0.00 C ATOM 243 OE1 GLU A 17 18.360 6.925 -9.092 1.00 0.00 O ATOM 244 OE2 GLU A 17 17.817 6.307 -7.095 1.00 0.00 O ATOM 0 H GLU A 17 15.864 2.305 -9.505 1.00 0.00 H new ATOM 0 HA GLU A 17 14.376 4.371 -8.215 1.00 0.00 H new ATOM 0 HB2 GLU A 17 16.906 4.164 -8.860 1.00 0.00 H new ATOM 0 HB3 GLU A 17 16.425 4.820 -10.413 1.00 0.00 H new ATOM 0 HG2 GLU A 17 15.851 6.944 -9.501 1.00 0.00 H new ATOM 0 HG3 GLU A 17 15.450 6.284 -7.928 1.00 0.00 H new ATOM 251 N THR A 18 13.798 4.045 -11.416 1.00 0.00 N ATOM 252 CA THR A 18 12.884 4.495 -12.503 1.00 0.00 C ATOM 253 C THR A 18 11.480 4.431 -11.880 1.00 0.00 C ATOM 254 O THR A 18 10.730 5.385 -11.974 1.00 0.00 O ATOM 255 CB THR A 18 13.106 3.526 -13.691 1.00 0.00 C ATOM 256 OG1 THR A 18 14.509 3.520 -13.903 1.00 0.00 O ATOM 257 CG2 THR A 18 12.570 4.055 -14.993 1.00 0.00 C ATOM 0 H THR A 18 14.391 3.248 -11.647 1.00 0.00 H new ATOM 0 HA THR A 18 13.047 5.503 -12.886 1.00 0.00 H new ATOM 0 HB THR A 18 12.629 2.576 -13.449 1.00 0.00 H new ATOM 0 HG1 THR A 18 14.711 3.051 -14.740 1.00 0.00 H new ATOM 0 HG21 THR A 18 12.757 3.330 -15.785 1.00 0.00 H new ATOM 0 HG22 THR A 18 11.497 4.225 -14.903 1.00 0.00 H new ATOM 0 HG23 THR A 18 13.067 4.994 -15.236 1.00 0.00 H new ATOM 265 N CYS A 19 11.141 3.340 -11.248 1.00 0.00 N ATOM 266 CA CYS A 19 9.768 3.310 -10.645 1.00 0.00 C ATOM 267 C CYS A 19 9.717 4.513 -9.669 1.00 0.00 C ATOM 268 O CYS A 19 8.825 5.305 -9.818 1.00 0.00 O ATOM 269 CB CYS A 19 9.552 1.950 -9.940 1.00 0.00 C ATOM 270 SG CYS A 19 7.871 1.269 -9.915 1.00 0.00 S ATOM 0 H CYS A 19 11.716 2.507 -11.124 1.00 0.00 H new ATOM 0 HA CYS A 19 8.968 3.399 -11.380 1.00 0.00 H new ATOM 0 HB2 CYS A 19 10.203 1.218 -10.418 1.00 0.00 H new ATOM 0 HB3 CYS A 19 9.888 2.050 -8.908 1.00 0.00 H new ATOM 275 N ARG A 20 10.613 4.661 -8.711 1.00 0.00 N ATOM 276 CA ARG A 20 10.555 5.855 -7.774 1.00 0.00 C ATOM 277 C ARG A 20 10.042 7.125 -8.518 1.00 0.00 C ATOM 278 O ARG A 20 9.036 7.708 -8.160 1.00 0.00 O ATOM 279 CB ARG A 20 11.999 6.126 -7.153 1.00 0.00 C ATOM 280 CG ARG A 20 12.264 5.184 -5.912 1.00 0.00 C ATOM 281 CD ARG A 20 13.733 5.331 -5.356 1.00 0.00 C ATOM 282 NE ARG A 20 14.513 4.067 -5.608 1.00 0.00 N ATOM 283 CZ ARG A 20 15.817 4.051 -5.757 1.00 0.00 C ATOM 284 NH1 ARG A 20 16.514 5.096 -5.470 1.00 0.00 N ATOM 285 NH2 ARG A 20 16.378 2.964 -6.195 1.00 0.00 N ATOM 0 H ARG A 20 11.380 4.013 -8.533 1.00 0.00 H new ATOM 0 HA ARG A 20 9.854 5.629 -6.970 1.00 0.00 H new ATOM 0 HB2 ARG A 20 12.763 5.958 -7.912 1.00 0.00 H new ATOM 0 HB3 ARG A 20 12.078 7.169 -6.847 1.00 0.00 H new ATOM 0 HG2 ARG A 20 11.552 5.420 -5.121 1.00 0.00 H new ATOM 0 HG3 ARG A 20 12.088 4.148 -6.200 1.00 0.00 H new ATOM 0 HD2 ARG A 20 14.229 6.175 -5.836 1.00 0.00 H new ATOM 0 HD3 ARG A 20 13.706 5.543 -4.287 1.00 0.00 H new ATOM 0 HE ARG A 20 14.005 3.184 -5.665 1.00 0.00 H new ATOM 0 HH11 ARG A 20 16.053 5.938 -5.126 1.00 0.00 H new ATOM 0 HH12 ARG A 20 17.527 5.081 -5.587 1.00 0.00 H new ATOM 0 HH21 ARG A 20 15.807 2.148 -6.415 1.00 0.00 H new ATOM 0 HH22 ARG A 20 17.390 2.927 -6.319 1.00 0.00 H new ATOM 299 N ARG A 21 10.766 7.481 -9.547 1.00 0.00 N ATOM 300 CA ARG A 21 10.389 8.686 -10.358 1.00 0.00 C ATOM 301 C ARG A 21 9.018 8.549 -11.021 1.00 0.00 C ATOM 302 O ARG A 21 8.219 9.462 -10.936 1.00 0.00 O ATOM 303 CB ARG A 21 11.464 8.916 -11.440 1.00 0.00 C ATOM 304 CG ARG A 21 12.847 8.978 -10.743 1.00 0.00 C ATOM 305 CD ARG A 21 13.872 9.778 -11.560 1.00 0.00 C ATOM 306 NE ARG A 21 14.093 9.133 -12.904 1.00 0.00 N ATOM 307 CZ ARG A 21 14.386 9.853 -13.958 1.00 0.00 C ATOM 308 NH1 ARG A 21 14.714 11.104 -13.796 1.00 0.00 N ATOM 309 NH2 ARG A 21 14.338 9.292 -15.130 1.00 0.00 N ATOM 0 H ARG A 21 11.603 6.992 -9.864 1.00 0.00 H new ATOM 0 HA ARG A 21 10.330 9.536 -9.678 1.00 0.00 H new ATOM 0 HB2 ARG A 21 11.444 8.110 -12.173 1.00 0.00 H new ATOM 0 HB3 ARG A 21 11.268 9.843 -11.979 1.00 0.00 H new ATOM 0 HG2 ARG A 21 12.736 9.432 -9.758 1.00 0.00 H new ATOM 0 HG3 ARG A 21 13.219 7.965 -10.587 1.00 0.00 H new ATOM 0 HD2 ARG A 21 13.521 10.801 -11.694 1.00 0.00 H new ATOM 0 HD3 ARG A 21 14.815 9.834 -11.017 1.00 0.00 H new ATOM 0 HE ARG A 21 14.013 8.120 -12.994 1.00 0.00 H new ATOM 0 HH11 ARG A 21 14.739 11.507 -12.860 1.00 0.00 H new ATOM 0 HH12 ARG A 21 14.945 11.680 -14.606 1.00 0.00 H new ATOM 0 HH21 ARG A 21 14.076 8.310 -15.215 1.00 0.00 H new ATOM 0 HH22 ARG A 21 14.562 9.834 -15.964 1.00 0.00 H new ATOM 323 N VAL A 22 8.756 7.436 -11.652 1.00 0.00 N ATOM 324 CA VAL A 22 7.407 7.308 -12.312 1.00 0.00 C ATOM 325 C VAL A 22 6.306 7.359 -11.247 1.00 0.00 C ATOM 326 O VAL A 22 5.361 8.123 -11.306 1.00 0.00 O ATOM 327 CB VAL A 22 7.352 5.959 -13.112 1.00 0.00 C ATOM 328 CG1 VAL A 22 6.089 5.767 -13.919 1.00 0.00 C ATOM 329 CG2 VAL A 22 8.494 5.952 -14.090 1.00 0.00 C ATOM 0 H VAL A 22 9.382 6.636 -11.743 1.00 0.00 H new ATOM 0 HA VAL A 22 7.249 8.134 -13.006 1.00 0.00 H new ATOM 0 HB VAL A 22 7.397 5.160 -12.372 1.00 0.00 H new ATOM 0 HG11 VAL A 22 6.132 4.811 -14.441 1.00 0.00 H new ATOM 0 HG12 VAL A 22 5.226 5.778 -13.253 1.00 0.00 H new ATOM 0 HG13 VAL A 22 5.996 6.573 -14.647 1.00 0.00 H new ATOM 0 HG21 VAL A 22 8.479 5.023 -14.660 1.00 0.00 H new ATOM 0 HG22 VAL A 22 8.395 6.797 -14.771 1.00 0.00 H new ATOM 0 HG23 VAL A 22 9.437 6.030 -13.549 1.00 0.00 H new ATOM 339 N CYS A 23 6.463 6.548 -10.254 1.00 0.00 N ATOM 340 CA CYS A 23 5.424 6.545 -9.192 1.00 0.00 C ATOM 341 C CYS A 23 5.323 7.948 -8.583 1.00 0.00 C ATOM 342 O CYS A 23 4.266 8.431 -8.216 1.00 0.00 O ATOM 343 CB CYS A 23 5.853 5.499 -8.215 1.00 0.00 C ATOM 344 SG CYS A 23 4.773 5.255 -6.789 1.00 0.00 S ATOM 0 H CYS A 23 7.241 5.901 -10.126 1.00 0.00 H new ATOM 0 HA CYS A 23 4.424 6.309 -9.557 1.00 0.00 H new ATOM 0 HB2 CYS A 23 5.942 4.550 -8.745 1.00 0.00 H new ATOM 0 HB3 CYS A 23 6.848 5.756 -7.852 1.00 0.00 H new ATOM 349 N LYS A 24 6.459 8.589 -8.501 1.00 0.00 N ATOM 350 CA LYS A 24 6.425 9.967 -7.921 1.00 0.00 C ATOM 351 C LYS A 24 5.804 10.918 -8.972 1.00 0.00 C ATOM 352 O LYS A 24 5.306 11.957 -8.586 1.00 0.00 O ATOM 353 CB LYS A 24 7.865 10.498 -7.576 1.00 0.00 C ATOM 354 CG LYS A 24 7.684 11.806 -6.708 1.00 0.00 C ATOM 355 CD LYS A 24 8.829 12.858 -6.868 1.00 0.00 C ATOM 356 CE LYS A 24 10.070 12.445 -6.067 1.00 0.00 C ATOM 357 NZ LYS A 24 11.064 13.577 -6.048 1.00 0.00 N ATOM 0 H LYS A 24 7.371 8.240 -8.795 1.00 0.00 H new ATOM 0 HA LYS A 24 5.842 9.934 -7.001 1.00 0.00 H new ATOM 0 HB2 LYS A 24 8.431 9.746 -7.026 1.00 0.00 H new ATOM 0 HB3 LYS A 24 8.424 10.714 -8.486 1.00 0.00 H new ATOM 0 HG2 LYS A 24 6.737 12.275 -6.976 1.00 0.00 H new ATOM 0 HG3 LYS A 24 7.613 11.522 -5.658 1.00 0.00 H new ATOM 0 HD2 LYS A 24 9.089 12.960 -7.922 1.00 0.00 H new ATOM 0 HD3 LYS A 24 8.481 13.834 -6.529 1.00 0.00 H new ATOM 0 HE2 LYS A 24 9.786 12.181 -5.048 1.00 0.00 H new ATOM 0 HE3 LYS A 24 10.523 11.559 -6.511 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 11.904 13.293 -5.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 11.345 13.809 -7.022 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 10.631 14.412 -5.605 1.00 0.00 H new ATOM 371 N GLU A 25 5.836 10.581 -10.244 1.00 0.00 N ATOM 372 CA GLU A 25 5.230 11.533 -11.222 1.00 0.00 C ATOM 373 C GLU A 25 3.719 11.407 -11.168 1.00 0.00 C ATOM 374 O GLU A 25 3.039 12.410 -11.163 1.00 0.00 O ATOM 375 CB GLU A 25 5.795 11.242 -12.676 1.00 0.00 C ATOM 376 CG GLU A 25 5.231 9.992 -13.443 1.00 0.00 C ATOM 377 CD GLU A 25 4.377 10.416 -14.608 1.00 0.00 C ATOM 378 OE1 GLU A 25 3.419 11.117 -14.323 1.00 0.00 O ATOM 379 OE2 GLU A 25 4.699 10.019 -15.722 1.00 0.00 O ATOM 0 H GLU A 25 6.237 9.727 -10.630 1.00 0.00 H new ATOM 0 HA GLU A 25 5.496 12.559 -10.966 1.00 0.00 H new ATOM 0 HB2 GLU A 25 5.610 12.123 -13.290 1.00 0.00 H new ATOM 0 HB3 GLU A 25 6.876 11.128 -12.599 1.00 0.00 H new ATOM 0 HG2 GLU A 25 6.057 9.375 -13.798 1.00 0.00 H new ATOM 0 HG3 GLU A 25 4.644 9.377 -12.761 1.00 0.00 H new ATOM 386 N GLU A 26 3.244 10.187 -11.136 1.00 0.00 N ATOM 387 CA GLU A 26 1.771 9.928 -11.071 1.00 0.00 C ATOM 388 C GLU A 26 1.249 10.841 -9.940 1.00 0.00 C ATOM 389 O GLU A 26 0.329 11.629 -10.039 1.00 0.00 O ATOM 390 CB GLU A 26 1.593 8.442 -10.749 1.00 0.00 C ATOM 391 CG GLU A 26 0.408 7.846 -11.515 1.00 0.00 C ATOM 392 CD GLU A 26 -0.974 8.455 -11.135 1.00 0.00 C ATOM 393 OE1 GLU A 26 -1.222 9.577 -11.538 1.00 0.00 O ATOM 394 OE2 GLU A 26 -1.699 7.745 -10.456 1.00 0.00 O ATOM 0 H GLU A 26 3.822 9.347 -11.152 1.00 0.00 H new ATOM 0 HA GLU A 26 1.228 10.140 -11.992 1.00 0.00 H new ATOM 0 HB2 GLU A 26 2.504 7.900 -11.005 1.00 0.00 H new ATOM 0 HB3 GLU A 26 1.437 8.316 -9.678 1.00 0.00 H new ATOM 0 HG2 GLU A 26 0.573 7.988 -12.583 1.00 0.00 H new ATOM 0 HG3 GLU A 26 0.379 6.771 -11.337 1.00 0.00 H new ATOM 401 N GLY A 27 1.944 10.660 -8.848 1.00 0.00 N ATOM 402 CA GLY A 27 1.645 11.421 -7.609 1.00 0.00 C ATOM 403 C GLY A 27 1.439 10.452 -6.475 1.00 0.00 C ATOM 404 O GLY A 27 0.468 10.562 -5.755 1.00 0.00 O ATOM 0 H GLY A 27 2.720 10.003 -8.766 1.00 0.00 H new ATOM 0 HA2 GLY A 27 2.465 12.101 -7.378 1.00 0.00 H new ATOM 0 HA3 GLY A 27 0.753 12.032 -7.749 1.00 0.00 H new ATOM 408 N ARG A 28 2.329 9.499 -6.355 1.00 0.00 N ATOM 409 CA ARG A 28 2.253 8.469 -5.262 1.00 0.00 C ATOM 410 C ARG A 28 3.416 8.744 -4.288 1.00 0.00 C ATOM 411 O ARG A 28 4.019 9.801 -4.349 1.00 0.00 O ATOM 412 CB ARG A 28 2.411 7.048 -5.869 1.00 0.00 C ATOM 413 CG ARG A 28 1.071 6.308 -5.944 1.00 0.00 C ATOM 414 CD ARG A 28 0.177 6.799 -7.096 1.00 0.00 C ATOM 415 NE ARG A 28 -0.340 8.145 -6.713 1.00 0.00 N ATOM 416 CZ ARG A 28 -1.426 8.295 -6.011 1.00 0.00 C ATOM 417 NH1 ARG A 28 -1.977 7.252 -5.450 1.00 0.00 N ATOM 418 NH2 ARG A 28 -1.900 9.502 -5.895 1.00 0.00 N ATOM 0 H ARG A 28 3.126 9.386 -6.982 1.00 0.00 H new ATOM 0 HA ARG A 28 1.293 8.524 -4.748 1.00 0.00 H new ATOM 0 HB2 ARG A 28 2.840 7.125 -6.868 1.00 0.00 H new ATOM 0 HB3 ARG A 28 3.111 6.471 -5.265 1.00 0.00 H new ATOM 0 HG2 ARG A 28 1.258 5.241 -6.066 1.00 0.00 H new ATOM 0 HG3 ARG A 28 0.540 6.433 -5.000 1.00 0.00 H new ATOM 0 HD2 ARG A 28 0.744 6.855 -8.025 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -0.646 6.105 -7.266 1.00 0.00 H new ATOM 0 HE ARG A 28 0.174 8.974 -7.011 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -1.556 6.330 -5.564 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -2.828 7.360 -4.898 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -1.422 10.283 -6.345 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -2.749 9.667 -5.354 1.00 0.00 H new ATOM 432 N SER A 29 3.718 7.811 -3.422 1.00 0.00 N ATOM 433 CA SER A 29 4.842 8.055 -2.472 1.00 0.00 C ATOM 434 C SER A 29 6.080 7.710 -3.281 1.00 0.00 C ATOM 435 O SER A 29 7.018 8.489 -3.312 1.00 0.00 O ATOM 436 CB SER A 29 4.705 7.141 -1.237 1.00 0.00 C ATOM 437 OG SER A 29 3.487 7.599 -0.657 1.00 0.00 O ATOM 0 H SER A 29 3.247 6.911 -3.332 1.00 0.00 H new ATOM 0 HA SER A 29 4.870 9.075 -2.089 1.00 0.00 H new ATOM 0 HB2 SER A 29 4.653 6.088 -1.514 1.00 0.00 H new ATOM 0 HB3 SER A 29 5.548 7.250 -0.554 1.00 0.00 H new ATOM 0 HG SER A 29 3.293 7.079 0.151 1.00 0.00 H new ATOM 443 N SER A 30 6.068 6.575 -3.926 1.00 0.00 N ATOM 444 CA SER A 30 7.245 6.163 -4.749 1.00 0.00 C ATOM 445 C SER A 30 7.010 4.760 -5.201 1.00 0.00 C ATOM 446 O SER A 30 6.129 4.097 -4.710 1.00 0.00 O ATOM 447 CB SER A 30 8.546 6.150 -3.956 1.00 0.00 C ATOM 448 OG SER A 30 8.244 5.415 -2.775 1.00 0.00 O ATOM 0 H SER A 30 5.292 5.913 -3.919 1.00 0.00 H new ATOM 0 HA SER A 30 7.342 6.878 -5.566 1.00 0.00 H new ATOM 0 HB2 SER A 30 9.349 5.678 -4.521 1.00 0.00 H new ATOM 0 HB3 SER A 30 8.875 7.162 -3.719 1.00 0.00 H new ATOM 0 HG SER A 30 8.449 4.467 -2.918 1.00 0.00 H new ATOM 454 N GLY A 31 7.819 4.307 -6.111 1.00 0.00 N ATOM 455 CA GLY A 31 7.625 2.930 -6.598 1.00 0.00 C ATOM 456 C GLY A 31 8.706 2.043 -6.041 1.00 0.00 C ATOM 457 O GLY A 31 9.810 2.469 -5.743 1.00 0.00 O ATOM 0 H GLY A 31 8.592 4.824 -6.530 1.00 0.00 H new ATOM 0 HA2 GLY A 31 6.645 2.561 -6.295 1.00 0.00 H new ATOM 0 HA3 GLY A 31 7.650 2.911 -7.688 1.00 0.00 H new ATOM 461 N HIS A 32 8.345 0.808 -5.920 1.00 0.00 N ATOM 462 CA HIS A 32 9.273 -0.211 -5.387 1.00 0.00 C ATOM 463 C HIS A 32 9.356 -1.223 -6.504 1.00 0.00 C ATOM 464 O HIS A 32 8.383 -1.478 -7.190 1.00 0.00 O ATOM 465 CB HIS A 32 8.665 -0.755 -4.074 1.00 0.00 C ATOM 466 CG HIS A 32 8.840 0.391 -3.033 1.00 0.00 C ATOM 467 ND1 HIS A 32 9.758 0.530 -1.981 1.00 0.00 N flip ATOM 468 CD2 HIS A 32 8.113 1.482 -2.992 1.00 0.00 C flip ATOM 469 CE1 HIS A 32 9.489 1.684 -1.421 1.00 0.00 C flip ATOM 470 NE2 HIS A 32 8.493 2.263 -2.027 1.00 0.00 N flip ATOM 0 H HIS A 32 7.423 0.453 -6.174 1.00 0.00 H new ATOM 0 HA HIS A 32 10.274 0.134 -5.127 1.00 0.00 H new ATOM 0 HB2 HIS A 32 7.613 -1.011 -4.204 1.00 0.00 H new ATOM 0 HB3 HIS A 32 9.176 -1.662 -3.750 1.00 0.00 H new ATOM 0 HD1 HIS A 32 10.485 -0.131 -1.708 1.00 0.00 H new ATOM 0 HD2 HIS A 32 7.304 1.702 -3.672 1.00 0.00 H new ATOM 0 HE1 HIS A 32 10.019 2.097 -0.575 1.00 0.00 H new ATOM 479 N CYS A 33 10.521 -1.774 -6.671 1.00 0.00 N ATOM 480 CA CYS A 33 10.646 -2.771 -7.760 1.00 0.00 C ATOM 481 C CYS A 33 10.274 -4.094 -7.134 1.00 0.00 C ATOM 482 O CYS A 33 9.945 -4.146 -5.960 1.00 0.00 O ATOM 483 CB CYS A 33 12.091 -2.775 -8.250 1.00 0.00 C ATOM 484 SG CYS A 33 12.527 -3.689 -9.751 1.00 0.00 S ATOM 0 H CYS A 33 11.362 -1.587 -6.124 1.00 0.00 H new ATOM 0 HA CYS A 33 10.008 -2.558 -8.618 1.00 0.00 H new ATOM 0 HB2 CYS A 33 12.385 -1.737 -8.404 1.00 0.00 H new ATOM 0 HB3 CYS A 33 12.708 -3.165 -7.441 1.00 0.00 H new ATOM 489 N SER A 34 10.335 -5.107 -7.935 1.00 0.00 N ATOM 490 CA SER A 34 9.989 -6.462 -7.413 1.00 0.00 C ATOM 491 C SER A 34 11.296 -7.224 -7.149 1.00 0.00 C ATOM 492 O SER A 34 12.247 -7.016 -7.880 1.00 0.00 O ATOM 493 CB SER A 34 9.099 -7.164 -8.468 1.00 0.00 C ATOM 494 OG SER A 34 9.158 -8.562 -8.214 1.00 0.00 O ATOM 0 H SER A 34 10.605 -5.067 -8.918 1.00 0.00 H new ATOM 0 HA SER A 34 9.435 -6.416 -6.476 1.00 0.00 H new ATOM 0 HB2 SER A 34 8.072 -6.805 -8.403 1.00 0.00 H new ATOM 0 HB3 SER A 34 9.451 -6.942 -9.475 1.00 0.00 H new ATOM 0 HG SER A 34 8.602 -9.037 -8.866 1.00 0.00 H new ATOM 500 N PRO A 35 11.301 -8.063 -6.126 1.00 0.00 N ATOM 501 CA PRO A 35 12.428 -8.978 -5.798 1.00 0.00 C ATOM 502 C PRO A 35 13.027 -9.583 -7.071 1.00 0.00 C ATOM 503 O PRO A 35 14.199 -9.892 -7.141 1.00 0.00 O ATOM 504 CB PRO A 35 11.840 -10.050 -4.870 1.00 0.00 C ATOM 505 CG PRO A 35 10.564 -9.418 -4.257 1.00 0.00 C ATOM 506 CD PRO A 35 10.166 -8.222 -5.172 1.00 0.00 C ATOM 0 HA PRO A 35 13.249 -8.454 -5.308 1.00 0.00 H new ATOM 0 HB2 PRO A 35 11.600 -10.958 -5.423 1.00 0.00 H new ATOM 0 HB3 PRO A 35 12.552 -10.328 -4.093 1.00 0.00 H new ATOM 0 HG2 PRO A 35 9.758 -10.150 -4.205 1.00 0.00 H new ATOM 0 HG3 PRO A 35 10.752 -9.079 -3.238 1.00 0.00 H new ATOM 0 HD2 PRO A 35 9.234 -8.423 -5.700 1.00 0.00 H new ATOM 0 HD3 PRO A 35 10.012 -7.314 -4.588 1.00 0.00 H new ATOM 514 N SER A 36 12.149 -9.721 -8.028 1.00 0.00 N ATOM 515 CA SER A 36 12.541 -10.283 -9.335 1.00 0.00 C ATOM 516 C SER A 36 12.746 -9.119 -10.290 1.00 0.00 C ATOM 517 O SER A 36 13.881 -8.846 -10.628 1.00 0.00 O ATOM 518 CB SER A 36 11.414 -11.216 -9.840 1.00 0.00 C ATOM 519 OG SER A 36 11.434 -12.307 -8.928 1.00 0.00 O ATOM 0 H SER A 36 11.165 -9.462 -7.950 1.00 0.00 H new ATOM 0 HA SER A 36 13.460 -10.865 -9.261 1.00 0.00 H new ATOM 0 HB2 SER A 36 10.448 -10.712 -9.838 1.00 0.00 H new ATOM 0 HB3 SER A 36 11.598 -11.547 -10.862 1.00 0.00 H new ATOM 0 HG SER A 36 10.741 -12.954 -9.176 1.00 0.00 H new ATOM 525 N LEU A 37 11.657 -8.478 -10.667 1.00 0.00 N ATOM 526 CA LEU A 37 11.730 -7.313 -11.618 1.00 0.00 C ATOM 527 C LEU A 37 10.378 -6.780 -12.179 1.00 0.00 C ATOM 528 O LEU A 37 9.927 -7.178 -13.237 1.00 0.00 O ATOM 529 CB LEU A 37 12.610 -7.670 -12.857 1.00 0.00 C ATOM 530 CG LEU A 37 12.217 -9.018 -13.561 1.00 0.00 C ATOM 531 CD1 LEU A 37 12.181 -8.749 -15.044 1.00 0.00 C ATOM 532 CD2 LEU A 37 13.273 -10.072 -13.358 1.00 0.00 C ATOM 0 H LEU A 37 10.715 -8.714 -10.354 1.00 0.00 H new ATOM 0 HA LEU A 37 12.151 -6.524 -10.994 1.00 0.00 H new ATOM 0 HB2 LEU A 37 12.540 -6.860 -13.583 1.00 0.00 H new ATOM 0 HB3 LEU A 37 13.652 -7.728 -12.543 1.00 0.00 H new ATOM 0 HG LEU A 37 11.268 -9.363 -13.151 1.00 0.00 H new ATOM 0 HD11 LEU A 37 11.911 -9.663 -15.573 1.00 0.00 H new ATOM 0 HD12 LEU A 37 11.443 -7.975 -15.256 1.00 0.00 H new ATOM 0 HD13 LEU A 37 13.163 -8.414 -15.377 1.00 0.00 H new ATOM 0 HD21 LEU A 37 12.970 -10.992 -13.858 1.00 0.00 H new ATOM 0 HD22 LEU A 37 14.218 -9.726 -13.777 1.00 0.00 H new ATOM 0 HD23 LEU A 37 13.397 -10.262 -12.292 1.00 0.00 H new ATOM 544 N LYS A 38 9.762 -5.876 -11.457 1.00 0.00 N ATOM 545 CA LYS A 38 8.450 -5.288 -11.903 1.00 0.00 C ATOM 546 C LYS A 38 8.347 -3.882 -11.268 1.00 0.00 C ATOM 547 O LYS A 38 9.096 -3.615 -10.355 1.00 0.00 O ATOM 548 CB LYS A 38 7.337 -6.236 -11.422 1.00 0.00 C ATOM 549 CG LYS A 38 5.977 -5.811 -11.998 1.00 0.00 C ATOM 550 CD LYS A 38 4.934 -6.935 -11.762 1.00 0.00 C ATOM 551 CE LYS A 38 4.051 -7.026 -13.019 1.00 0.00 C ATOM 552 NZ LYS A 38 2.987 -8.064 -12.831 1.00 0.00 N ATOM 0 H LYS A 38 10.111 -5.514 -10.570 1.00 0.00 H new ATOM 0 HA LYS A 38 8.363 -5.185 -12.985 1.00 0.00 H new ATOM 0 HB2 LYS A 38 7.564 -7.257 -11.728 1.00 0.00 H new ATOM 0 HB3 LYS A 38 7.294 -6.232 -10.333 1.00 0.00 H new ATOM 0 HG2 LYS A 38 5.644 -4.887 -11.525 1.00 0.00 H new ATOM 0 HG3 LYS A 38 6.071 -5.607 -13.065 1.00 0.00 H new ATOM 0 HD2 LYS A 38 5.433 -7.886 -11.575 1.00 0.00 H new ATOM 0 HD3 LYS A 38 4.327 -6.715 -10.884 1.00 0.00 H new ATOM 0 HE2 LYS A 38 3.593 -6.058 -13.221 1.00 0.00 H new ATOM 0 HE3 LYS A 38 4.664 -7.276 -13.885 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 2.635 -8.373 -13.760 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 3.384 -8.880 -12.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 2.202 -7.661 -12.280 1.00 0.00 H new ATOM 566 N CYS A 39 7.440 -3.053 -11.717 1.00 0.00 N ATOM 567 CA CYS A 39 7.307 -1.659 -11.136 1.00 0.00 C ATOM 568 C CYS A 39 6.043 -1.362 -10.283 1.00 0.00 C ATOM 569 O CYS A 39 4.972 -1.117 -10.825 1.00 0.00 O ATOM 570 CB CYS A 39 7.341 -0.634 -12.292 1.00 0.00 C ATOM 571 SG CYS A 39 7.182 1.108 -11.811 1.00 0.00 S ATOM 0 H CYS A 39 6.779 -3.271 -12.462 1.00 0.00 H new ATOM 0 HA CYS A 39 8.145 -1.582 -10.443 1.00 0.00 H new ATOM 0 HB2 CYS A 39 8.279 -0.757 -12.834 1.00 0.00 H new ATOM 0 HB3 CYS A 39 6.537 -0.874 -12.988 1.00 0.00 H new ATOM 576 N TRP A 40 6.167 -1.378 -8.982 1.00 0.00 N ATOM 577 CA TRP A 40 5.016 -1.105 -8.130 1.00 0.00 C ATOM 578 C TRP A 40 5.097 0.305 -7.662 1.00 0.00 C ATOM 579 O TRP A 40 6.173 0.823 -7.492 1.00 0.00 O ATOM 580 CB TRP A 40 5.076 -1.970 -6.955 1.00 0.00 C ATOM 581 CG TRP A 40 4.687 -3.383 -7.312 1.00 0.00 C ATOM 582 CD1 TRP A 40 5.412 -4.313 -7.998 1.00 0.00 C ATOM 583 CD2 TRP A 40 3.491 -3.905 -6.973 1.00 0.00 C ATOM 584 NE1 TRP A 40 4.589 -5.327 -8.024 1.00 0.00 N ATOM 585 CE2 TRP A 40 3.416 -5.200 -7.447 1.00 0.00 C ATOM 586 CE3 TRP A 40 2.439 -3.327 -6.270 1.00 0.00 C ATOM 587 CZ2 TRP A 40 2.265 -5.940 -7.218 1.00 0.00 C ATOM 588 CZ3 TRP A 40 1.281 -4.062 -6.039 1.00 0.00 C ATOM 589 CH2 TRP A 40 1.199 -5.373 -6.518 1.00 0.00 C ATOM 0 H TRP A 40 7.036 -1.573 -8.485 1.00 0.00 H new ATOM 0 HA TRP A 40 4.095 -1.280 -8.686 1.00 0.00 H new ATOM 0 HB2 TRP A 40 6.084 -1.959 -6.540 1.00 0.00 H new ATOM 0 HB3 TRP A 40 4.409 -1.588 -6.182 1.00 0.00 H new ATOM 0 HD1 TRP A 40 6.406 -4.232 -8.411 1.00 0.00 H new ATOM 0 HE1 TRP A 40 4.852 -6.199 -8.483 1.00 0.00 H new ATOM 0 HE3 TRP A 40 2.521 -2.314 -5.906 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 2.194 -6.955 -7.581 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 0.455 -3.626 -5.496 1.00 0.00 H new ATOM 0 HH2 TRP A 40 0.304 -5.952 -6.345 1.00 0.00 H new ATOM 600 N CYS A 41 3.955 0.852 -7.441 1.00 0.00 N ATOM 601 CA CYS A 41 3.861 2.242 -6.967 1.00 0.00 C ATOM 602 C CYS A 41 3.242 2.068 -5.606 1.00 0.00 C ATOM 603 O CYS A 41 2.249 1.376 -5.456 1.00 0.00 O ATOM 604 CB CYS A 41 2.959 3.033 -7.876 1.00 0.00 C ATOM 605 SG CYS A 41 3.009 4.826 -7.674 1.00 0.00 S ATOM 0 H CYS A 41 3.058 0.384 -7.572 1.00 0.00 H new ATOM 0 HA CYS A 41 4.810 2.778 -6.945 1.00 0.00 H new ATOM 0 HB2 CYS A 41 3.218 2.796 -8.908 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.934 2.698 -7.719 1.00 0.00 H new ATOM 610 N GLU A 42 3.871 2.734 -4.687 1.00 0.00 N ATOM 611 CA GLU A 42 3.457 2.703 -3.273 1.00 0.00 C ATOM 612 C GLU A 42 2.709 3.998 -2.981 1.00 0.00 C ATOM 613 O GLU A 42 3.158 5.071 -3.348 1.00 0.00 O ATOM 614 CB GLU A 42 4.740 2.552 -2.379 1.00 0.00 C ATOM 615 CG GLU A 42 4.313 2.398 -0.863 1.00 0.00 C ATOM 616 CD GLU A 42 5.418 1.872 0.065 1.00 0.00 C ATOM 617 OE1 GLU A 42 6.537 1.750 -0.401 1.00 0.00 O ATOM 618 OE2 GLU A 42 5.063 1.621 1.206 1.00 0.00 O ATOM 0 H GLU A 42 4.686 3.319 -4.871 1.00 0.00 H new ATOM 0 HA GLU A 42 2.798 1.862 -3.057 1.00 0.00 H new ATOM 0 HB2 GLU A 42 5.316 1.683 -2.695 1.00 0.00 H new ATOM 0 HB3 GLU A 42 5.385 3.423 -2.500 1.00 0.00 H new ATOM 0 HG2 GLU A 42 3.978 3.367 -0.494 1.00 0.00 H new ATOM 0 HG3 GLU A 42 3.459 1.723 -0.807 1.00 0.00 H new ATOM 625 N GLY A 43 1.592 3.841 -2.322 1.00 0.00 N ATOM 626 CA GLY A 43 0.741 5.028 -1.968 1.00 0.00 C ATOM 627 C GLY A 43 -0.477 4.948 -2.896 1.00 0.00 C ATOM 628 O GLY A 43 -0.791 5.875 -3.615 1.00 0.00 O ATOM 0 H GLY A 43 1.226 2.941 -2.010 1.00 0.00 H new ATOM 0 HA2 GLY A 43 0.440 4.997 -0.921 1.00 0.00 H new ATOM 0 HA3 GLY A 43 1.286 5.960 -2.115 1.00 0.00 H new ATOM 632 N CYS A 44 -1.141 3.827 -2.850 1.00 0.00 N ATOM 633 CA CYS A 44 -2.342 3.626 -3.720 1.00 0.00 C ATOM 634 C CYS A 44 -3.536 3.342 -2.799 1.00 0.00 C ATOM 635 O CYS A 44 -4.497 4.080 -2.936 1.00 0.00 O ATOM 636 CB CYS A 44 -2.054 2.433 -4.657 1.00 0.00 C ATOM 637 SG CYS A 44 -3.068 2.236 -6.144 1.00 0.00 S ATOM 638 OXT CYS A 44 -3.401 2.402 -2.022 1.00 0.00 O ATOM 0 H CYS A 44 -0.906 3.038 -2.248 1.00 0.00 H new ATOM 0 HA CYS A 44 -2.566 4.501 -4.331 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -1.013 2.504 -4.973 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -2.147 1.520 -4.069 1.00 0.00 H new