USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 168 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 38 CYS SG : rot -55:sc= -1.32 USER MOD Set 1.2: A 39 CYS SG : rot 129:sc= -4.24! USER MOD Set 1.3: A 41 CYS SG : rot 180:sc= -0.905 USER MOD Set 1.4: A 42 CYS SG : rot 31:sc= -0.226 USER MOD Set 1.5: A 46 CYS SG : rot 180:sc= -1.31 USER MOD Set 1.6: A 49 CYS SG : rot -170:sc= -1.32! USER MOD Set 1.7: A 53 CYS SG : rot 180:sc= -1.07 USER MOD Set 1.8: A 55 CYS SG : rot 85:sc= 0.655 USER MOD Set 1.9: A 60 CYS SG : rot -62:sc= 0.762 USER MOD Set 1.10: A 64 CYS SG : rot 31:sc= -2.34 USER MOD Set 1.11: A 65 CYS SG : rot 60:sc= -4.19! USER MOD Set 1.12: A 66 GLN : amide:sc= -1.82! C(o=-17!,f=-19!) USER MOD Single : A 44 SER OG : rot 63:sc= 1.03 USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ 170:sc= 0.819! (180deg=0.591!) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 LYS NZ :NH3+ 164:sc=-0.00216 (180deg=-0.263) USER MOD Single : A 59 THR OG1 : rot 180:sc= 0 USER MOD Single : A 62 THR OG1 : rot 180:sc= 0 USER MOD Single : A 63 SER OG : rot -49:sc= 0.0842 USER MOD ----------------------------------------------------------------- ATOM 12 N CYS A 38 4.823 -4.208 -4.375 1.00 0.00 N ATOM 13 CA CYS A 38 6.170 -4.235 -3.829 1.00 0.00 C ATOM 14 C CYS A 38 7.115 -3.600 -4.849 1.00 0.00 C ATOM 15 O CYS A 38 7.967 -2.777 -4.523 1.00 0.00 O ATOM 16 CB CYS A 38 6.600 -5.656 -3.459 1.00 0.00 C ATOM 17 SG CYS A 38 8.179 -5.765 -2.540 1.00 0.00 S ATOM 0 HA CYS A 38 6.202 -3.662 -2.902 1.00 0.00 H new ATOM 0 HB2 CYS A 38 5.814 -6.114 -2.858 1.00 0.00 H new ATOM 0 HB3 CYS A 38 6.686 -6.244 -4.373 1.00 0.00 H new ATOM 0 HG CYS A 38 9.116 -5.168 -3.215 1.00 0.00 H new ATOM 22 N CYS A 39 6.943 -4.008 -6.109 1.00 0.00 N ATOM 23 CA CYS A 39 7.754 -3.502 -7.198 1.00 0.00 C ATOM 24 C CYS A 39 7.199 -4.001 -8.524 1.00 0.00 C ATOM 25 O CYS A 39 6.792 -5.160 -8.596 1.00 0.00 O ATOM 26 CB CYS A 39 9.199 -3.957 -7.009 1.00 0.00 C ATOM 27 SG CYS A 39 9.204 -5.727 -6.629 1.00 0.00 S ATOM 0 H CYS A 39 6.242 -4.692 -6.392 1.00 0.00 H new ATOM 0 HA CYS A 39 7.729 -2.412 -7.202 1.00 0.00 H new ATOM 0 HB2 CYS A 39 9.778 -3.763 -7.912 1.00 0.00 H new ATOM 0 HB3 CYS A 39 9.670 -3.396 -6.202 1.00 0.00 H new ATOM 0 HG CYS A 39 10.030 -6.339 -7.425 1.00 0.00 H new ATOM 32 N PRO A 40 7.189 -3.114 -9.554 1.00 0.00 N ATOM 33 CA PRO A 40 6.677 -3.492 -10.862 1.00 0.00 C ATOM 34 C PRO A 40 7.670 -4.393 -11.599 1.00 0.00 C ATOM 35 O PRO A 40 7.560 -4.584 -12.809 1.00 0.00 O ATOM 36 CB PRO A 40 6.422 -2.177 -11.579 1.00 0.00 C ATOM 37 CG PRO A 40 7.230 -1.130 -10.831 1.00 0.00 C ATOM 38 CD PRO A 40 7.662 -1.734 -9.505 1.00 0.00 C ATOM 0 HA PRO A 40 5.762 -4.081 -10.802 1.00 0.00 H new ATOM 0 HB2 PRO A 40 6.730 -2.235 -12.623 1.00 0.00 H new ATOM 0 HB3 PRO A 40 5.361 -1.929 -11.573 1.00 0.00 H new ATOM 0 HG2 PRO A 40 8.100 -0.830 -11.415 1.00 0.00 H new ATOM 0 HG3 PRO A 40 6.633 -0.233 -10.665 1.00 0.00 H new ATOM 0 HD2 PRO A 40 8.744 -1.691 -9.384 1.00 0.00 H new ATOM 0 HD3 PRO A 40 7.226 -1.196 -8.664 1.00 0.00 H new ATOM 46 N CYS A 41 8.617 -4.923 -10.840 1.00 0.00 N ATOM 47 CA CYS A 41 9.629 -5.799 -11.406 1.00 0.00 C ATOM 48 C CYS A 41 9.520 -7.163 -10.723 1.00 0.00 C ATOM 49 O CYS A 41 10.420 -7.993 -10.837 1.00 0.00 O ATOM 50 CB CYS A 41 11.032 -5.204 -11.271 1.00 0.00 C ATOM 51 SG CYS A 41 11.562 -4.870 -9.552 1.00 0.00 S ATOM 0 H CYS A 41 8.705 -4.763 -9.837 1.00 0.00 H new ATOM 0 HA CYS A 41 9.456 -5.915 -12.476 1.00 0.00 H new ATOM 0 HB2 CYS A 41 11.747 -5.887 -11.730 1.00 0.00 H new ATOM 0 HB3 CYS A 41 11.072 -4.273 -11.836 1.00 0.00 H new ATOM 0 HG CYS A 41 12.762 -4.371 -9.557 1.00 0.00 H new ATOM 56 N CYS A 42 8.409 -7.354 -10.027 1.00 0.00 N ATOM 57 CA CYS A 42 8.170 -8.604 -9.325 1.00 0.00 C ATOM 58 C CYS A 42 6.664 -8.745 -9.094 1.00 0.00 C ATOM 59 O CYS A 42 5.939 -7.752 -9.078 1.00 0.00 O ATOM 60 CB CYS A 42 8.958 -8.676 -8.015 1.00 0.00 C ATOM 61 SG CYS A 42 10.770 -8.829 -8.217 1.00 0.00 S ATOM 0 H CYS A 42 7.664 -6.664 -9.934 1.00 0.00 H new ATOM 0 HA CYS A 42 8.523 -9.438 -9.931 1.00 0.00 H new ATOM 0 HB2 CYS A 42 8.746 -7.781 -7.430 1.00 0.00 H new ATOM 0 HB3 CYS A 42 8.598 -9.527 -7.437 1.00 0.00 H new ATOM 0 HG CYS A 42 11.137 -8.231 -9.311 1.00 0.00 H new ATOM 66 N PRO A 43 6.228 -10.021 -8.917 1.00 0.00 N ATOM 67 CA PRO A 43 4.821 -10.306 -8.687 1.00 0.00 C ATOM 68 C PRO A 43 4.411 -9.930 -7.261 1.00 0.00 C ATOM 69 O PRO A 43 5.245 -9.501 -6.466 1.00 0.00 O ATOM 70 CB PRO A 43 4.667 -11.789 -8.979 1.00 0.00 C ATOM 71 CG PRO A 43 6.068 -12.375 -8.908 1.00 0.00 C ATOM 72 CD PRO A 43 7.058 -11.222 -8.930 1.00 0.00 C ATOM 0 HA PRO A 43 4.163 -9.718 -9.326 1.00 0.00 H new ATOM 0 HB2 PRO A 43 4.008 -12.264 -8.252 1.00 0.00 H new ATOM 0 HB3 PRO A 43 4.226 -11.950 -9.963 1.00 0.00 H new ATOM 0 HG2 PRO A 43 6.189 -12.965 -7.999 1.00 0.00 H new ATOM 0 HG3 PRO A 43 6.244 -13.045 -9.749 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.722 -11.254 -8.066 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.688 -11.258 -9.818 1.00 0.00 H new ATOM 80 N SER A 44 3.128 -10.106 -6.984 1.00 0.00 N ATOM 81 CA SER A 44 2.597 -9.792 -5.668 1.00 0.00 C ATOM 82 C SER A 44 2.945 -10.910 -4.683 1.00 0.00 C ATOM 83 O SER A 44 2.061 -11.460 -4.026 1.00 0.00 O ATOM 84 CB SER A 44 1.083 -9.583 -5.721 1.00 0.00 C ATOM 85 OG SER A 44 0.376 -10.816 -5.818 1.00 0.00 O ATOM 0 H SER A 44 2.440 -10.462 -7.648 1.00 0.00 H new ATOM 0 HA SER A 44 3.053 -8.862 -5.328 1.00 0.00 H new ATOM 0 HB2 SER A 44 0.759 -9.049 -4.827 1.00 0.00 H new ATOM 0 HB3 SER A 44 0.834 -8.954 -6.576 1.00 0.00 H new ATOM 0 HG SER A 44 0.541 -11.352 -5.014 1.00 0.00 H new ATOM 91 N GLY A 45 4.232 -11.213 -4.611 1.00 0.00 N ATOM 92 CA GLY A 45 4.706 -12.256 -3.717 1.00 0.00 C ATOM 93 C GLY A 45 6.236 -12.290 -3.677 1.00 0.00 C ATOM 94 O GLY A 45 6.854 -11.621 -2.850 1.00 0.00 O ATOM 0 H GLY A 45 4.962 -10.755 -5.157 1.00 0.00 H new ATOM 0 HA2 GLY A 45 4.316 -12.085 -2.714 1.00 0.00 H new ATOM 0 HA3 GLY A 45 4.326 -13.223 -4.046 1.00 0.00 H new ATOM 98 N CYS A 46 6.802 -13.077 -4.581 1.00 0.00 N ATOM 99 CA CYS A 46 8.247 -13.206 -4.659 1.00 0.00 C ATOM 100 C CYS A 46 8.789 -13.414 -3.243 1.00 0.00 C ATOM 101 O CYS A 46 8.978 -12.453 -2.500 1.00 0.00 O ATOM 102 CB CYS A 46 8.888 -11.996 -5.342 1.00 0.00 C ATOM 103 SG CYS A 46 10.698 -12.122 -5.586 1.00 0.00 S ATOM 0 H CYS A 46 6.286 -13.631 -5.265 1.00 0.00 H new ATOM 0 HA CYS A 46 8.504 -14.067 -5.276 1.00 0.00 H new ATOM 0 HB2 CYS A 46 8.414 -11.851 -6.313 1.00 0.00 H new ATOM 0 HB3 CYS A 46 8.677 -11.107 -4.748 1.00 0.00 H new ATOM 0 HG CYS A 46 11.133 -11.046 -6.173 1.00 0.00 H new ATOM 108 N THR A 47 9.021 -14.676 -2.912 1.00 0.00 N ATOM 109 CA THR A 47 9.537 -15.023 -1.598 1.00 0.00 C ATOM 110 C THR A 47 10.759 -14.165 -1.262 1.00 0.00 C ATOM 111 O THR A 47 11.091 -13.985 -0.092 1.00 0.00 O ATOM 112 CB THR A 47 9.826 -16.524 -1.586 1.00 0.00 C ATOM 113 OG1 THR A 47 8.894 -17.049 -0.645 1.00 0.00 O ATOM 114 CG2 THR A 47 11.192 -16.852 -0.979 1.00 0.00 C ATOM 0 H THR A 47 8.861 -15.471 -3.531 1.00 0.00 H new ATOM 0 HA THR A 47 8.807 -14.812 -0.817 1.00 0.00 H new ATOM 0 HB THR A 47 9.778 -16.911 -2.604 1.00 0.00 H new ATOM 0 HG1 THR A 47 9.011 -18.020 -0.576 1.00 0.00 H new ATOM 0 HG21 THR A 47 11.348 -17.931 -0.995 1.00 0.00 H new ATOM 0 HG22 THR A 47 11.975 -16.364 -1.560 1.00 0.00 H new ATOM 0 HG23 THR A 47 11.228 -16.495 0.050 1.00 0.00 H new ATOM 122 N LYS A 48 11.393 -13.660 -2.310 1.00 0.00 N ATOM 123 CA LYS A 48 12.570 -12.825 -2.139 1.00 0.00 C ATOM 124 C LYS A 48 12.150 -11.463 -1.583 1.00 0.00 C ATOM 125 O LYS A 48 12.772 -10.910 -0.680 1.00 0.00 O ATOM 126 CB LYS A 48 13.358 -12.737 -3.448 1.00 0.00 C ATOM 127 CG LYS A 48 14.627 -13.589 -3.381 1.00 0.00 C ATOM 128 CD LYS A 48 15.819 -12.848 -3.993 1.00 0.00 C ATOM 129 CE LYS A 48 16.796 -13.826 -4.646 1.00 0.00 C ATOM 130 NZ LYS A 48 18.192 -13.376 -4.443 1.00 0.00 N ATOM 0 H LYS A 48 11.114 -13.813 -3.279 1.00 0.00 H new ATOM 0 HA LYS A 48 13.249 -13.270 -1.412 1.00 0.00 H new ATOM 0 HB2 LYS A 48 12.734 -13.072 -4.276 1.00 0.00 H new ATOM 0 HB3 LYS A 48 13.623 -11.699 -3.649 1.00 0.00 H new ATOM 0 HG2 LYS A 48 14.845 -13.842 -2.343 1.00 0.00 H new ATOM 0 HG3 LYS A 48 14.467 -14.528 -3.911 1.00 0.00 H new ATOM 0 HD2 LYS A 48 15.465 -12.132 -4.735 1.00 0.00 H new ATOM 0 HD3 LYS A 48 16.333 -12.277 -3.220 1.00 0.00 H new ATOM 0 HE2 LYS A 48 16.663 -14.821 -4.221 1.00 0.00 H new ATOM 0 HE3 LYS A 48 16.584 -13.904 -5.712 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 18.846 -14.128 -4.740 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 18.367 -12.521 -5.009 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 18.345 -13.162 -3.437 1.00 0.00 H new ATOM 144 N CYS A 49 11.065 -10.932 -2.152 1.00 0.00 N ATOM 145 CA CYS A 49 10.532 -9.648 -1.739 1.00 0.00 C ATOM 146 C CYS A 49 9.588 -9.843 -0.562 1.00 0.00 C ATOM 147 O CYS A 49 9.123 -8.849 -0.005 1.00 0.00 O ATOM 148 CB CYS A 49 9.809 -8.998 -2.915 1.00 0.00 C ATOM 149 SG CYS A 49 11.038 -8.237 -4.003 1.00 0.00 S ATOM 0 H CYS A 49 10.542 -11.381 -2.904 1.00 0.00 H new ATOM 0 HA CYS A 49 11.344 -8.992 -1.424 1.00 0.00 H new ATOM 0 HB2 CYS A 49 9.231 -9.743 -3.461 1.00 0.00 H new ATOM 0 HB3 CYS A 49 9.105 -8.247 -2.557 1.00 0.00 H new ATOM 0 HG CYS A 49 10.436 -7.503 -4.891 1.00 0.00 H new ATOM 154 N ALA A 50 9.324 -11.093 -0.210 1.00 0.00 N ATOM 155 CA ALA A 50 8.433 -11.385 0.900 1.00 0.00 C ATOM 156 C ALA A 50 9.138 -11.048 2.216 1.00 0.00 C ATOM 157 O ALA A 50 8.537 -10.459 3.113 1.00 0.00 O ATOM 158 CB ALA A 50 7.995 -12.849 0.831 1.00 0.00 C ATOM 0 H ALA A 50 9.711 -11.915 -0.674 1.00 0.00 H new ATOM 0 HA ALA A 50 7.533 -10.773 0.842 1.00 0.00 H new ATOM 0 HB1 ALA A 50 7.327 -13.068 1.664 1.00 0.00 H new ATOM 0 HB2 ALA A 50 7.474 -13.029 -0.110 1.00 0.00 H new ATOM 0 HB3 ALA A 50 8.872 -13.494 0.890 1.00 0.00 H new ATOM 164 N SER A 51 10.402 -11.438 2.289 1.00 0.00 N ATOM 165 CA SER A 51 11.194 -11.185 3.480 1.00 0.00 C ATOM 166 C SER A 51 11.818 -9.790 3.407 1.00 0.00 C ATOM 167 O SER A 51 12.558 -9.389 4.305 1.00 0.00 O ATOM 168 CB SER A 51 12.284 -12.245 3.653 1.00 0.00 C ATOM 169 OG SER A 51 12.294 -12.792 4.968 1.00 0.00 O ATOM 0 H SER A 51 10.897 -11.927 1.543 1.00 0.00 H new ATOM 0 HA SER A 51 10.534 -11.237 4.346 1.00 0.00 H new ATOM 0 HB2 SER A 51 12.130 -13.045 2.929 1.00 0.00 H new ATOM 0 HB3 SER A 51 13.257 -11.803 3.437 1.00 0.00 H new ATOM 0 HG SER A 51 13.002 -13.466 5.037 1.00 0.00 H new ATOM 175 N GLY A 52 11.497 -9.089 2.330 1.00 0.00 N ATOM 176 CA GLY A 52 12.017 -7.746 2.128 1.00 0.00 C ATOM 177 C GLY A 52 12.433 -7.534 0.672 1.00 0.00 C ATOM 178 O GLY A 52 13.229 -8.300 0.131 1.00 0.00 O ATOM 0 H GLY A 52 10.883 -9.425 1.588 1.00 0.00 H new ATOM 0 HA2 GLY A 52 11.259 -7.013 2.404 1.00 0.00 H new ATOM 0 HA3 GLY A 52 12.873 -7.581 2.782 1.00 0.00 H new ATOM 182 N CYS A 53 11.877 -6.489 0.078 1.00 0.00 N ATOM 183 CA CYS A 53 12.179 -6.164 -1.307 1.00 0.00 C ATOM 184 C CYS A 53 13.699 -6.197 -1.486 1.00 0.00 C ATOM 185 O CYS A 53 14.405 -5.318 -0.995 1.00 0.00 O ATOM 186 CB CYS A 53 11.586 -4.814 -1.714 1.00 0.00 C ATOM 187 SG CYS A 53 11.710 -4.430 -3.500 1.00 0.00 S ATOM 0 H CYS A 53 11.218 -5.855 0.530 1.00 0.00 H new ATOM 0 HA CYS A 53 11.719 -6.901 -1.965 1.00 0.00 H new ATOM 0 HB2 CYS A 53 10.536 -4.792 -1.424 1.00 0.00 H new ATOM 0 HB3 CYS A 53 12.089 -4.027 -1.152 1.00 0.00 H new ATOM 0 HG CYS A 53 11.176 -3.268 -3.732 1.00 0.00 H new ATOM 192 N VAL A 54 14.157 -7.222 -2.190 1.00 0.00 N ATOM 193 CA VAL A 54 15.580 -7.381 -2.440 1.00 0.00 C ATOM 194 C VAL A 54 15.975 -6.548 -3.661 1.00 0.00 C ATOM 195 O VAL A 54 17.122 -6.544 -4.101 1.00 0.00 O ATOM 196 CB VAL A 54 15.921 -8.865 -2.592 1.00 0.00 C ATOM 197 CG1 VAL A 54 15.236 -9.699 -1.509 1.00 0.00 C ATOM 198 CG2 VAL A 54 15.554 -9.372 -3.988 1.00 0.00 C ATOM 0 H VAL A 54 13.568 -7.950 -2.595 1.00 0.00 H new ATOM 0 HA VAL A 54 16.161 -7.013 -1.594 1.00 0.00 H new ATOM 0 HB VAL A 54 16.998 -8.975 -2.468 1.00 0.00 H new ATOM 0 HG11 VAL A 54 15.495 -10.750 -1.640 1.00 0.00 H new ATOM 0 HG12 VAL A 54 15.568 -9.363 -0.527 1.00 0.00 H new ATOM 0 HG13 VAL A 54 14.155 -9.579 -1.587 1.00 0.00 H new ATOM 0 HG21 VAL A 54 15.807 -10.429 -4.069 1.00 0.00 H new ATOM 0 HG22 VAL A 54 14.485 -9.241 -4.153 1.00 0.00 H new ATOM 0 HG23 VAL A 54 16.109 -8.808 -4.738 1.00 0.00 H new ATOM 208 N CYS A 55 14.985 -5.835 -4.203 1.00 0.00 N ATOM 209 CA CYS A 55 15.191 -4.991 -5.362 1.00 0.00 C ATOM 210 C CYS A 55 15.752 -3.647 -4.921 1.00 0.00 C ATOM 211 O CYS A 55 16.182 -2.875 -5.776 1.00 0.00 O ATOM 212 CB CYS A 55 13.869 -4.811 -6.102 1.00 0.00 C ATOM 213 SG CYS A 55 13.006 -6.402 -6.144 1.00 0.00 S ATOM 0 H CYS A 55 14.029 -5.832 -3.848 1.00 0.00 H new ATOM 0 HA CYS A 55 15.906 -5.459 -6.038 1.00 0.00 H new ATOM 0 HB2 CYS A 55 13.255 -4.061 -5.602 1.00 0.00 H new ATOM 0 HB3 CYS A 55 14.049 -4.452 -7.115 1.00 0.00 H new ATOM 0 HG CYS A 55 12.329 -6.558 -5.045 1.00 0.00 H new ATOM 218 N LYS A 56 15.738 -3.393 -3.620 1.00 0.00 N ATOM 219 CA LYS A 56 16.249 -2.138 -3.097 1.00 0.00 C ATOM 220 C LYS A 56 17.726 -1.998 -3.472 1.00 0.00 C ATOM 221 O LYS A 56 18.226 -0.886 -3.637 1.00 0.00 O ATOM 222 CB LYS A 56 15.985 -2.037 -1.594 1.00 0.00 C ATOM 223 CG LYS A 56 15.508 -0.634 -1.214 1.00 0.00 C ATOM 224 CD LYS A 56 16.459 0.016 -0.208 1.00 0.00 C ATOM 225 CE LYS A 56 16.111 -0.398 1.223 1.00 0.00 C ATOM 226 NZ LYS A 56 15.052 0.477 1.772 1.00 0.00 N ATOM 0 H LYS A 56 15.381 -4.036 -2.913 1.00 0.00 H new ATOM 0 HA LYS A 56 15.724 -1.296 -3.547 1.00 0.00 H new ATOM 0 HB2 LYS A 56 15.234 -2.771 -1.303 1.00 0.00 H new ATOM 0 HB3 LYS A 56 16.895 -2.277 -1.044 1.00 0.00 H new ATOM 0 HG2 LYS A 56 15.441 -0.015 -2.108 1.00 0.00 H new ATOM 0 HG3 LYS A 56 14.506 -0.690 -0.789 1.00 0.00 H new ATOM 0 HD2 LYS A 56 17.486 -0.272 -0.434 1.00 0.00 H new ATOM 0 HD3 LYS A 56 16.405 1.101 -0.300 1.00 0.00 H new ATOM 0 HE2 LYS A 56 15.777 -1.436 1.237 1.00 0.00 H new ATOM 0 HE3 LYS A 56 17.000 -0.341 1.851 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 14.828 0.183 2.744 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 15.384 1.463 1.777 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 14.199 0.402 1.182 1.00 0.00 H new ATOM 240 N GLY A 57 18.383 -3.142 -3.596 1.00 0.00 N ATOM 241 CA GLY A 57 19.793 -3.161 -3.949 1.00 0.00 C ATOM 242 C GLY A 57 19.998 -2.753 -5.409 1.00 0.00 C ATOM 243 O GLY A 57 20.266 -1.588 -5.700 1.00 0.00 O ATOM 0 H GLY A 57 17.965 -4.062 -3.458 1.00 0.00 H new ATOM 0 HA2 GLY A 57 20.344 -2.483 -3.297 1.00 0.00 H new ATOM 0 HA3 GLY A 57 20.199 -4.159 -3.786 1.00 0.00 H new ATOM 247 N LYS A 58 19.864 -3.735 -6.289 1.00 0.00 N ATOM 248 CA LYS A 58 20.032 -3.493 -7.712 1.00 0.00 C ATOM 249 C LYS A 58 18.678 -3.627 -8.411 1.00 0.00 C ATOM 250 O LYS A 58 17.658 -3.847 -7.759 1.00 0.00 O ATOM 251 CB LYS A 58 21.115 -4.407 -8.287 1.00 0.00 C ATOM 252 CG LYS A 58 20.694 -5.876 -8.202 1.00 0.00 C ATOM 253 CD LYS A 58 21.864 -6.758 -7.766 1.00 0.00 C ATOM 254 CE LYS A 58 22.797 -7.053 -8.942 1.00 0.00 C ATOM 255 NZ LYS A 58 23.829 -6.000 -9.063 1.00 0.00 N ATOM 0 H LYS A 58 19.641 -4.700 -6.044 1.00 0.00 H new ATOM 0 HA LYS A 58 20.382 -2.475 -7.887 1.00 0.00 H new ATOM 0 HB2 LYS A 58 21.308 -4.140 -9.326 1.00 0.00 H new ATOM 0 HB3 LYS A 58 22.047 -4.260 -7.742 1.00 0.00 H new ATOM 0 HG2 LYS A 58 19.871 -5.982 -7.495 1.00 0.00 H new ATOM 0 HG3 LYS A 58 20.325 -6.209 -9.172 1.00 0.00 H new ATOM 0 HD2 LYS A 58 22.421 -6.262 -6.971 1.00 0.00 H new ATOM 0 HD3 LYS A 58 21.485 -7.693 -7.354 1.00 0.00 H new ATOM 0 HE2 LYS A 58 23.274 -8.023 -8.801 1.00 0.00 H new ATOM 0 HE3 LYS A 58 22.220 -7.113 -9.865 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 24.601 -6.339 -9.672 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 23.407 -5.147 -9.482 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 24.206 -5.773 -8.121 1.00 0.00 H new ATOM 269 N THR A 59 18.711 -3.489 -9.728 1.00 0.00 N ATOM 270 CA THR A 59 17.499 -3.593 -10.522 1.00 0.00 C ATOM 271 C THR A 59 16.703 -4.837 -10.122 1.00 0.00 C ATOM 272 O THR A 59 15.966 -4.816 -9.139 1.00 0.00 O ATOM 273 CB THR A 59 17.898 -3.576 -11.999 1.00 0.00 C ATOM 274 OG1 THR A 59 17.975 -2.190 -12.322 1.00 0.00 O ATOM 275 CG2 THR A 59 16.793 -4.112 -12.911 1.00 0.00 C ATOM 0 H THR A 59 19.558 -3.306 -10.265 1.00 0.00 H new ATOM 0 HA THR A 59 16.834 -2.749 -10.340 1.00 0.00 H new ATOM 0 HB THR A 59 18.801 -4.170 -12.138 1.00 0.00 H new ATOM 0 HG1 THR A 59 18.230 -2.087 -13.263 1.00 0.00 H new ATOM 0 HG21 THR A 59 17.128 -4.078 -13.948 1.00 0.00 H new ATOM 0 HG22 THR A 59 16.563 -5.142 -12.638 1.00 0.00 H new ATOM 0 HG23 THR A 59 15.899 -3.499 -12.798 1.00 0.00 H new ATOM 283 N CYS A 60 16.882 -5.892 -10.905 1.00 0.00 N ATOM 284 CA CYS A 60 16.190 -7.142 -10.644 1.00 0.00 C ATOM 285 C CYS A 60 16.612 -8.156 -11.709 1.00 0.00 C ATOM 286 O CYS A 60 15.918 -8.339 -12.708 1.00 0.00 O ATOM 287 CB CYS A 60 14.673 -6.952 -10.607 1.00 0.00 C ATOM 288 SG CYS A 60 13.747 -8.315 -9.810 1.00 0.00 S ATOM 0 H CYS A 60 17.496 -5.906 -11.719 1.00 0.00 H new ATOM 0 HA CYS A 60 16.467 -7.515 -9.658 1.00 0.00 H new ATOM 0 HB2 CYS A 60 14.450 -6.024 -10.081 1.00 0.00 H new ATOM 0 HB3 CYS A 60 14.311 -6.834 -11.628 1.00 0.00 H new ATOM 0 HG CYS A 60 13.930 -9.414 -10.480 1.00 0.00 H new ATOM 293 N ASP A 61 17.750 -8.788 -11.460 1.00 0.00 N ATOM 294 CA ASP A 61 18.273 -9.779 -12.386 1.00 0.00 C ATOM 295 C ASP A 61 18.505 -11.094 -11.641 1.00 0.00 C ATOM 296 O ASP A 61 18.019 -11.275 -10.525 1.00 0.00 O ATOM 297 CB ASP A 61 19.611 -9.328 -12.976 1.00 0.00 C ATOM 298 CG ASP A 61 20.740 -9.151 -11.959 1.00 0.00 C ATOM 299 OD1 ASP A 61 20.407 -8.906 -10.779 1.00 0.00 O ATOM 300 OD2 ASP A 61 21.910 -9.264 -12.384 1.00 0.00 O ATOM 0 H ASP A 61 18.324 -8.633 -10.631 1.00 0.00 H new ATOM 0 HA ASP A 61 17.548 -9.906 -13.190 1.00 0.00 H new ATOM 0 HB2 ASP A 61 19.926 -10.057 -13.722 1.00 0.00 H new ATOM 0 HB3 ASP A 61 19.461 -8.383 -13.497 1.00 0.00 H new ATOM 305 N THR A 62 19.248 -11.981 -12.287 1.00 0.00 N ATOM 306 CA THR A 62 19.549 -13.275 -11.700 1.00 0.00 C ATOM 307 C THR A 62 20.290 -13.099 -10.373 1.00 0.00 C ATOM 308 O THR A 62 20.440 -14.052 -9.610 1.00 0.00 O ATOM 309 CB THR A 62 20.333 -14.091 -12.729 1.00 0.00 C ATOM 310 OG1 THR A 62 19.425 -15.115 -13.127 1.00 0.00 O ATOM 311 CG2 THR A 62 21.503 -14.854 -12.105 1.00 0.00 C ATOM 0 H THR A 62 19.650 -11.828 -13.212 1.00 0.00 H new ATOM 0 HA THR A 62 18.637 -13.821 -11.458 1.00 0.00 H new ATOM 0 HB THR A 62 20.707 -13.427 -13.508 1.00 0.00 H new ATOM 0 HG1 THR A 62 19.853 -15.690 -13.796 1.00 0.00 H new ATOM 0 HG21 THR A 62 22.025 -15.416 -12.879 1.00 0.00 H new ATOM 0 HG22 THR A 62 22.192 -14.148 -11.642 1.00 0.00 H new ATOM 0 HG23 THR A 62 21.126 -15.542 -11.348 1.00 0.00 H new ATOM 319 N SER A 63 20.733 -11.872 -10.138 1.00 0.00 N ATOM 320 CA SER A 63 21.455 -11.559 -8.916 1.00 0.00 C ATOM 321 C SER A 63 20.570 -10.727 -7.985 1.00 0.00 C ATOM 322 O SER A 63 21.072 -10.031 -7.104 1.00 0.00 O ATOM 323 CB SER A 63 22.755 -10.811 -9.221 1.00 0.00 C ATOM 324 OG SER A 63 23.677 -10.881 -8.137 1.00 0.00 O ATOM 0 H SER A 63 20.606 -11.084 -10.773 1.00 0.00 H new ATOM 0 HA SER A 63 21.714 -12.495 -8.421 1.00 0.00 H new ATOM 0 HB2 SER A 63 23.214 -11.232 -10.116 1.00 0.00 H new ATOM 0 HB3 SER A 63 22.530 -9.767 -9.439 1.00 0.00 H new ATOM 0 HG SER A 63 23.220 -10.643 -7.303 1.00 0.00 H new ATOM 330 N CYS A 64 19.269 -10.828 -8.212 1.00 0.00 N ATOM 331 CA CYS A 64 18.310 -10.094 -7.404 1.00 0.00 C ATOM 332 C CYS A 64 17.218 -11.066 -6.953 1.00 0.00 C ATOM 333 O CYS A 64 17.208 -11.555 -5.825 1.00 0.00 O ATOM 334 CB CYS A 64 17.730 -8.898 -8.161 1.00 0.00 C ATOM 335 SG CYS A 64 16.892 -7.657 -7.109 1.00 0.00 S ATOM 0 H CYS A 64 18.856 -11.407 -8.944 1.00 0.00 H new ATOM 0 HA CYS A 64 18.811 -9.679 -6.529 1.00 0.00 H new ATOM 0 HB2 CYS A 64 18.535 -8.406 -8.707 1.00 0.00 H new ATOM 0 HB3 CYS A 64 17.020 -9.265 -8.902 1.00 0.00 H new ATOM 0 HG CYS A 64 17.453 -7.632 -5.936 1.00 0.00 H new ATOM 340 N CYS A 65 16.288 -11.338 -7.872 1.00 0.00 N ATOM 341 CA CYS A 65 15.187 -12.241 -7.607 1.00 0.00 C ATOM 342 C CYS A 65 15.180 -13.355 -8.643 1.00 0.00 C ATOM 343 O CYS A 65 14.672 -14.436 -8.347 1.00 0.00 O ATOM 344 CB CYS A 65 13.873 -11.464 -7.637 1.00 0.00 C ATOM 345 SG CYS A 65 13.940 -10.161 -6.382 1.00 0.00 S ATOM 0 H CYS A 65 16.284 -10.938 -8.810 1.00 0.00 H new ATOM 0 HA CYS A 65 15.304 -12.688 -6.620 1.00 0.00 H new ATOM 0 HB2 CYS A 65 13.713 -11.030 -8.624 1.00 0.00 H new ATOM 0 HB3 CYS A 65 13.034 -12.133 -7.443 1.00 0.00 H new ATOM 0 HG CYS A 65 14.936 -9.365 -6.635 1.00 0.00 H new ATOM 350 N GLN A 66 15.733 -13.081 -9.815 1.00 0.00 N ATOM 351 CA GLN A 66 15.777 -14.077 -10.872 1.00 0.00 C ATOM 352 C GLN A 66 16.881 -15.099 -10.594 1.00 0.00 C ATOM 353 O GLN A 66 17.197 -15.378 -9.438 1.00 0.00 O ATOM 354 CB GLN A 66 15.973 -13.418 -12.239 1.00 0.00 C ATOM 355 CG GLN A 66 15.375 -12.009 -12.259 1.00 0.00 C ATOM 356 CD GLN A 66 13.981 -11.997 -11.629 1.00 0.00 C ATOM 357 OE1 GLN A 66 13.659 -11.175 -10.787 1.00 0.00 O ATOM 358 NE2 GLN A 66 13.174 -12.952 -12.083 1.00 0.00 N ATOM 0 H GLN A 66 16.154 -12.184 -10.056 1.00 0.00 H new ATOM 0 HA GLN A 66 14.821 -14.600 -10.890 1.00 0.00 H new ATOM 0 HB2 GLN A 66 17.036 -13.369 -12.474 1.00 0.00 H new ATOM 0 HB3 GLN A 66 15.503 -14.027 -13.011 1.00 0.00 H new ATOM 0 HG2 GLN A 66 16.029 -11.325 -11.718 1.00 0.00 H new ATOM 0 HG3 GLN A 66 15.317 -11.649 -13.286 1.00 0.00 H new ATOM 0 HE21 GLN A 66 13.507 -13.608 -12.789 1.00 0.00 H new ATOM 0 HE22 GLN A 66 12.222 -13.028 -11.725 1.00 0.00 H new