USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 181 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 44 CYS SG : rot -169:sc= -1.24 USER MOD Set 1.2: A 49 CYS SG : rot -144:sc= 0.371! USER MOD Set 1.3: A 62 HIS : no HE2:sc= -1.38 K(o=-2.3,f=-1.5) USER MOD Single : A 42 TYR OH : rot 180:sc= -0.418 USER MOD Single : A 43 SER OG : rot 180:sc= -0.0068 USER MOD Single : A 46 HIS : no HD1:sc= -1.41 K(o=-1.4,f=-2.1!) USER MOD Single : A 51 LYS NZ :NH3+ -161:sc= -0.0362 (180deg=-0.608) USER MOD Single : A 56 ASN : amide:sc= -3.49! K(o=-3.5!,f=-1.6) USER MOD Single : A 57 HIS : no HE2:sc= -1.17 K(o=-1.2,f=-4.3!) USER MOD Single : A 63 LYS NZ :NH3+ 157:sc= -0.124 (180deg=-0.792) USER MOD Single : A 64 LYS NZ :NH3+ -159:sc= -0.0955 (180deg=-0.666) USER MOD ----------------------------------------------------------------- ATOM 53 N TYR A 42 -9.516 -7.693 -6.180 1.00 0.00 N ATOM 54 CA TYR A 42 -9.772 -6.307 -5.700 1.00 0.00 C ATOM 55 C TYR A 42 -8.508 -5.480 -5.729 1.00 0.00 C ATOM 56 O TYR A 42 -7.991 -5.076 -4.707 1.00 0.00 O ATOM 57 CB TYR A 42 -10.320 -6.363 -4.250 1.00 0.00 C ATOM 58 CG TYR A 42 -11.825 -6.617 -4.295 1.00 0.00 C ATOM 59 CD1 TYR A 42 -12.681 -5.629 -4.734 1.00 0.00 C ATOM 60 CD2 TYR A 42 -12.348 -7.830 -3.905 1.00 0.00 C ATOM 61 CE1 TYR A 42 -14.037 -5.849 -4.785 1.00 0.00 C ATOM 62 CE2 TYR A 42 -13.708 -8.052 -3.956 1.00 0.00 C ATOM 63 CZ TYR A 42 -14.565 -7.063 -4.396 1.00 0.00 C ATOM 64 OH TYR A 42 -15.924 -7.289 -4.454 1.00 0.00 O ATOM 0 HA TYR A 42 -10.502 -5.840 -6.361 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -9.822 -7.154 -3.690 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -10.112 -5.426 -3.733 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -12.282 -4.673 -5.041 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -11.689 -8.612 -3.557 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -14.694 -5.065 -5.132 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -14.106 -9.008 -3.649 1.00 0.00 H new ATOM 0 HH TYR A 42 -16.118 -8.198 -4.143 1.00 0.00 H new ATOM 74 N SER A 43 -8.033 -5.256 -6.907 1.00 0.00 N ATOM 75 CA SER A 43 -6.791 -4.448 -7.071 1.00 0.00 C ATOM 76 C SER A 43 -7.157 -2.982 -7.264 1.00 0.00 C ATOM 77 O SER A 43 -7.403 -2.544 -8.370 1.00 0.00 O ATOM 78 CB SER A 43 -6.056 -4.944 -8.323 1.00 0.00 C ATOM 79 OG SER A 43 -5.104 -3.925 -8.596 1.00 0.00 O ATOM 0 H SER A 43 -8.447 -5.596 -7.775 1.00 0.00 H new ATOM 0 HA SER A 43 -6.161 -4.551 -6.188 1.00 0.00 H new ATOM 0 HB2 SER A 43 -5.572 -5.904 -8.146 1.00 0.00 H new ATOM 0 HB3 SER A 43 -6.742 -5.082 -9.159 1.00 0.00 H new ATOM 0 HG SER A 43 -4.584 -4.167 -9.391 1.00 0.00 H new ATOM 85 N CYS A 44 -7.190 -2.249 -6.180 1.00 0.00 N ATOM 86 CA CYS A 44 -7.543 -0.802 -6.280 1.00 0.00 C ATOM 87 C CYS A 44 -6.878 -0.144 -7.478 1.00 0.00 C ATOM 88 O CYS A 44 -5.892 -0.632 -7.994 1.00 0.00 O ATOM 89 CB CYS A 44 -7.066 -0.091 -5.004 1.00 0.00 C ATOM 90 SG CYS A 44 -6.671 1.671 -5.132 1.00 0.00 S ATOM 0 H CYS A 44 -6.990 -2.587 -5.239 1.00 0.00 H new ATOM 0 HA CYS A 44 -8.623 -0.721 -6.400 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -7.838 -0.209 -4.244 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -6.179 -0.610 -4.641 1.00 0.00 H new ATOM 0 HG CYS A 44 -6.071 2.061 -4.047 1.00 0.00 H new ATOM 95 N ASP A 45 -7.441 0.967 -7.897 1.00 0.00 N ATOM 96 CA ASP A 45 -6.878 1.708 -9.069 1.00 0.00 C ATOM 97 C ASP A 45 -6.617 3.162 -8.703 1.00 0.00 C ATOM 98 O ASP A 45 -6.858 4.055 -9.490 1.00 0.00 O ATOM 99 CB ASP A 45 -7.912 1.667 -10.203 1.00 0.00 C ATOM 100 CG ASP A 45 -9.236 2.244 -9.700 1.00 0.00 C ATOM 101 OD1 ASP A 45 -9.588 1.899 -8.584 1.00 0.00 O ATOM 102 OD2 ASP A 45 -9.822 3.000 -10.459 1.00 0.00 O ATOM 0 H ASP A 45 -8.267 1.391 -7.476 1.00 0.00 H new ATOM 0 HA ASP A 45 -5.940 1.245 -9.374 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -7.554 2.240 -11.058 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -8.055 0.641 -10.544 1.00 0.00 H new ATOM 107 N HIS A 46 -6.127 3.376 -7.511 1.00 0.00 N ATOM 108 CA HIS A 46 -5.847 4.758 -7.083 1.00 0.00 C ATOM 109 C HIS A 46 -4.686 5.323 -7.939 1.00 0.00 C ATOM 110 O HIS A 46 -3.748 4.607 -8.228 1.00 0.00 O ATOM 111 CB HIS A 46 -5.424 4.687 -5.598 1.00 0.00 C ATOM 112 CG HIS A 46 -5.025 6.065 -5.091 1.00 0.00 C ATOM 113 ND1 HIS A 46 -5.805 6.885 -4.568 1.00 0.00 N ATOM 114 CD2 HIS A 46 -3.790 6.667 -5.074 1.00 0.00 C ATOM 115 CE1 HIS A 46 -5.203 7.942 -4.221 1.00 0.00 C ATOM 116 NE2 HIS A 46 -3.902 7.900 -4.507 1.00 0.00 N ATOM 0 H HIS A 46 -5.913 2.652 -6.825 1.00 0.00 H new ATOM 0 HA HIS A 46 -6.716 5.404 -7.206 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -6.246 4.296 -4.998 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -4.589 3.995 -5.484 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -2.876 6.232 -5.450 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -5.688 8.783 -3.747 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -3.182 8.604 -4.344 1.00 0.00 H new ATOM 124 N PRO A 47 -4.753 6.602 -8.339 1.00 0.00 N ATOM 125 CA PRO A 47 -3.684 7.179 -9.149 1.00 0.00 C ATOM 126 C PRO A 47 -2.302 6.770 -8.626 1.00 0.00 C ATOM 127 O PRO A 47 -1.751 7.399 -7.746 1.00 0.00 O ATOM 128 CB PRO A 47 -3.899 8.719 -9.053 1.00 0.00 C ATOM 129 CG PRO A 47 -5.328 8.937 -8.442 1.00 0.00 C ATOM 130 CD PRO A 47 -5.843 7.542 -7.989 1.00 0.00 C ATOM 0 HA PRO A 47 -3.718 6.827 -10.180 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -3.135 9.178 -8.425 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -3.824 9.182 -10.037 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -5.286 9.626 -7.598 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -6.000 9.376 -9.179 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -6.051 7.526 -6.919 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -6.770 7.279 -8.498 1.00 0.00 H new ATOM 138 N GLY A 48 -1.775 5.708 -9.192 1.00 0.00 N ATOM 139 CA GLY A 48 -0.430 5.218 -8.760 1.00 0.00 C ATOM 140 C GLY A 48 -0.573 4.205 -7.622 1.00 0.00 C ATOM 141 O GLY A 48 -0.207 4.479 -6.496 1.00 0.00 O ATOM 0 H GLY A 48 -2.218 5.163 -9.931 1.00 0.00 H new ATOM 0 HA2 GLY A 48 0.085 4.757 -9.603 1.00 0.00 H new ATOM 0 HA3 GLY A 48 0.183 6.058 -8.433 1.00 0.00 H new ATOM 145 N CYS A 49 -1.103 3.048 -7.936 1.00 0.00 N ATOM 146 CA CYS A 49 -1.271 2.017 -6.878 1.00 0.00 C ATOM 147 C CYS A 49 -1.500 0.638 -7.459 1.00 0.00 C ATOM 148 O CYS A 49 -1.759 0.478 -8.635 1.00 0.00 O ATOM 149 CB CYS A 49 -2.497 2.376 -6.038 1.00 0.00 C ATOM 150 SG CYS A 49 -2.937 1.244 -4.685 1.00 0.00 S ATOM 0 H CYS A 49 -1.421 2.780 -8.867 1.00 0.00 H new ATOM 0 HA CYS A 49 -0.357 1.998 -6.284 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -2.336 3.366 -5.611 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -3.354 2.453 -6.707 1.00 0.00 H new ATOM 0 HG CYS A 49 -4.231 1.176 -4.580 1.00 0.00 H new ATOM 155 N ASP A 50 -1.400 -0.331 -6.604 1.00 0.00 N ATOM 156 CA ASP A 50 -1.602 -1.731 -7.032 1.00 0.00 C ATOM 157 C ASP A 50 -1.850 -2.606 -5.812 1.00 0.00 C ATOM 158 O ASP A 50 -1.635 -3.801 -5.839 1.00 0.00 O ATOM 159 CB ASP A 50 -0.331 -2.213 -7.749 1.00 0.00 C ATOM 160 CG ASP A 50 -0.640 -3.503 -8.513 1.00 0.00 C ATOM 161 OD1 ASP A 50 -1.380 -3.397 -9.477 1.00 0.00 O ATOM 162 OD2 ASP A 50 -0.120 -4.521 -8.088 1.00 0.00 O ATOM 0 H ASP A 50 -1.184 -0.210 -5.614 1.00 0.00 H new ATOM 0 HA ASP A 50 -2.460 -1.794 -7.701 1.00 0.00 H new ATOM 0 HB2 ASP A 50 0.026 -1.446 -8.437 1.00 0.00 H new ATOM 0 HB3 ASP A 50 0.465 -2.387 -7.025 1.00 0.00 H new ATOM 167 N LYS A 51 -2.302 -1.980 -4.755 1.00 0.00 N ATOM 168 CA LYS A 51 -2.577 -2.735 -3.511 1.00 0.00 C ATOM 169 C LYS A 51 -3.611 -3.828 -3.746 1.00 0.00 C ATOM 170 O LYS A 51 -4.737 -3.556 -4.115 1.00 0.00 O ATOM 171 CB LYS A 51 -3.121 -1.743 -2.456 1.00 0.00 C ATOM 172 CG LYS A 51 -2.969 -2.349 -1.039 1.00 0.00 C ATOM 173 CD LYS A 51 -1.574 -2.029 -0.478 1.00 0.00 C ATOM 174 CE LYS A 51 -1.327 -2.884 0.765 1.00 0.00 C ATOM 175 NZ LYS A 51 -2.568 -2.984 1.583 1.00 0.00 N ATOM 0 H LYS A 51 -2.490 -0.979 -4.707 1.00 0.00 H new ATOM 0 HA LYS A 51 -1.656 -3.208 -3.170 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -2.580 -0.799 -2.518 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -4.169 -1.523 -2.657 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -3.737 -1.947 -0.378 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -3.116 -3.428 -1.078 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -0.811 -2.230 -1.230 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -1.503 -0.971 -0.227 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -0.998 -3.880 0.469 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -0.526 -2.447 1.361 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -2.323 -3.276 2.551 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -3.041 -2.058 1.610 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -3.207 -3.687 1.160 1.00 0.00 H new ATOM 189 N ALA A 52 -3.207 -5.048 -3.527 1.00 0.00 N ATOM 190 CA ALA A 52 -4.142 -6.184 -3.728 1.00 0.00 C ATOM 191 C ALA A 52 -5.033 -6.371 -2.503 1.00 0.00 C ATOM 192 O ALA A 52 -4.723 -5.896 -1.428 1.00 0.00 O ATOM 193 CB ALA A 52 -3.300 -7.454 -3.949 1.00 0.00 C ATOM 0 H ALA A 52 -2.270 -5.305 -3.218 1.00 0.00 H new ATOM 0 HA ALA A 52 -4.783 -5.987 -4.587 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -3.961 -8.307 -4.100 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -2.669 -7.324 -4.828 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -2.673 -7.631 -3.075 1.00 0.00 H new ATOM 199 N PHE A 53 -6.126 -7.064 -2.689 1.00 0.00 N ATOM 200 CA PHE A 53 -7.057 -7.294 -1.543 1.00 0.00 C ATOM 201 C PHE A 53 -7.863 -8.581 -1.745 1.00 0.00 C ATOM 202 O PHE A 53 -7.571 -9.362 -2.621 1.00 0.00 O ATOM 203 CB PHE A 53 -8.020 -6.088 -1.472 1.00 0.00 C ATOM 204 CG PHE A 53 -7.348 -4.953 -0.690 1.00 0.00 C ATOM 205 CD1 PHE A 53 -7.169 -5.055 0.679 1.00 0.00 C ATOM 206 CD2 PHE A 53 -6.896 -3.819 -1.344 1.00 0.00 C ATOM 207 CE1 PHE A 53 -6.548 -4.040 1.379 1.00 0.00 C ATOM 208 CE2 PHE A 53 -6.276 -2.808 -0.639 1.00 0.00 C ATOM 209 CZ PHE A 53 -6.102 -2.920 0.719 1.00 0.00 C ATOM 0 H PHE A 53 -6.413 -7.478 -3.576 1.00 0.00 H new ATOM 0 HA PHE A 53 -6.487 -7.396 -0.620 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -8.276 -5.752 -2.477 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -8.951 -6.379 -0.986 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -7.517 -5.933 1.202 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -7.030 -3.726 -2.412 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -6.412 -4.126 2.447 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -5.927 -1.926 -1.156 1.00 0.00 H new ATOM 0 HZ PHE A 53 -5.615 -2.128 1.268 1.00 0.00 H new ATOM 219 N VAL A 54 -8.871 -8.772 -0.917 1.00 0.00 N ATOM 220 CA VAL A 54 -9.717 -10.009 -1.040 1.00 0.00 C ATOM 221 C VAL A 54 -11.210 -9.683 -0.927 1.00 0.00 C ATOM 222 O VAL A 54 -12.048 -10.505 -1.239 1.00 0.00 O ATOM 223 CB VAL A 54 -9.335 -10.966 0.113 1.00 0.00 C ATOM 224 CG1 VAL A 54 -9.761 -12.390 -0.249 1.00 0.00 C ATOM 225 CG2 VAL A 54 -7.819 -10.932 0.319 1.00 0.00 C ATOM 0 H VAL A 54 -9.141 -8.132 -0.170 1.00 0.00 H new ATOM 0 HA VAL A 54 -9.539 -10.460 -2.016 1.00 0.00 H new ATOM 0 HB VAL A 54 -9.837 -10.653 1.028 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -9.493 -13.067 0.562 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -10.839 -12.419 -0.404 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -9.254 -12.700 -1.163 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -7.547 -11.606 1.131 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -7.320 -11.248 -0.597 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -7.509 -9.918 0.570 1.00 0.00 H new ATOM 235 N ARG A 55 -11.520 -8.484 -0.483 1.00 0.00 N ATOM 236 CA ARG A 55 -12.961 -8.096 -0.345 1.00 0.00 C ATOM 237 C ARG A 55 -13.172 -6.633 -0.725 1.00 0.00 C ATOM 238 O ARG A 55 -12.291 -5.813 -0.566 1.00 0.00 O ATOM 239 CB ARG A 55 -13.372 -8.290 1.131 1.00 0.00 C ATOM 240 CG ARG A 55 -13.611 -9.780 1.389 1.00 0.00 C ATOM 241 CD ARG A 55 -13.915 -9.996 2.876 1.00 0.00 C ATOM 242 NE ARG A 55 -14.967 -9.014 3.307 1.00 0.00 N ATOM 243 CZ ARG A 55 -15.884 -9.377 4.171 1.00 0.00 C ATOM 244 NH1 ARG A 55 -15.616 -9.299 5.445 1.00 0.00 N ATOM 245 NH2 ARG A 55 -17.035 -9.805 3.726 1.00 0.00 N ATOM 0 H ARG A 55 -10.846 -7.767 -0.214 1.00 0.00 H new ATOM 0 HA ARG A 55 -13.563 -8.716 -1.009 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -12.591 -7.914 1.792 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -14.276 -7.720 1.348 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -14.442 -10.137 0.781 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -12.733 -10.356 1.098 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -14.260 -11.016 3.046 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -13.010 -9.863 3.469 1.00 0.00 H new ATOM 0 HE ARG A 55 -14.968 -8.067 2.928 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -14.705 -8.960 5.755 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -16.317 -9.577 6.132 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -17.208 -9.852 2.722 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -17.761 -10.092 4.383 1.00 0.00 H new ATOM 259 N ASN A 56 -14.344 -6.338 -1.223 1.00 0.00 N ATOM 260 CA ASN A 56 -14.635 -4.940 -1.621 1.00 0.00 C ATOM 261 C ASN A 56 -14.454 -4.002 -0.438 1.00 0.00 C ATOM 262 O ASN A 56 -13.866 -2.949 -0.563 1.00 0.00 O ATOM 263 CB ASN A 56 -16.096 -4.862 -2.090 1.00 0.00 C ATOM 264 CG ASN A 56 -16.385 -3.457 -2.618 1.00 0.00 C ATOM 265 OD1 ASN A 56 -17.519 -3.094 -2.861 1.00 0.00 O ATOM 266 ND2 ASN A 56 -15.389 -2.636 -2.811 1.00 0.00 N ATOM 0 H ASN A 56 -15.104 -7.003 -1.369 1.00 0.00 H new ATOM 0 HA ASN A 56 -13.952 -4.644 -2.417 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -16.279 -5.601 -2.870 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -16.768 -5.098 -1.264 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -15.565 -1.695 -3.164 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -14.435 -2.935 -2.609 1.00 0.00 H new ATOM 273 N HIS A 57 -14.964 -4.405 0.695 1.00 0.00 N ATOM 274 CA HIS A 57 -14.835 -3.555 1.905 1.00 0.00 C ATOM 275 C HIS A 57 -13.395 -3.049 2.050 1.00 0.00 C ATOM 276 O HIS A 57 -13.157 -1.859 2.042 1.00 0.00 O ATOM 277 CB HIS A 57 -15.250 -4.425 3.138 1.00 0.00 C ATOM 278 CG HIS A 57 -14.452 -4.035 4.395 1.00 0.00 C ATOM 279 ND1 HIS A 57 -13.563 -4.738 4.917 1.00 0.00 N ATOM 280 CD2 HIS A 57 -14.530 -2.899 5.178 1.00 0.00 C ATOM 281 CE1 HIS A 57 -13.068 -4.181 5.938 1.00 0.00 C ATOM 282 NE2 HIS A 57 -13.622 -2.994 6.189 1.00 0.00 N ATOM 0 H HIS A 57 -15.462 -5.284 0.831 1.00 0.00 H new ATOM 0 HA HIS A 57 -15.479 -2.679 1.831 1.00 0.00 H new ATOM 0 HB2 HIS A 57 -16.316 -4.302 3.329 1.00 0.00 H new ATOM 0 HB3 HIS A 57 -15.086 -5.479 2.913 1.00 0.00 H new ATOM 0 HD1 HIS A 57 -13.272 -5.649 4.564 1.00 0.00 H new ATOM 0 HD2 HIS A 57 -15.202 -2.070 5.015 1.00 0.00 H new ATOM 0 HE1 HIS A 57 -12.284 -4.617 6.540 1.00 0.00 H new ATOM 290 N ASP A 58 -12.462 -3.960 2.182 1.00 0.00 N ATOM 291 CA ASP A 58 -11.045 -3.525 2.325 1.00 0.00 C ATOM 292 C ASP A 58 -10.723 -2.465 1.282 1.00 0.00 C ATOM 293 O ASP A 58 -10.030 -1.507 1.554 1.00 0.00 O ATOM 294 CB ASP A 58 -10.135 -4.743 2.099 1.00 0.00 C ATOM 295 CG ASP A 58 -10.596 -5.893 2.995 1.00 0.00 C ATOM 296 OD1 ASP A 58 -11.283 -5.588 3.956 1.00 0.00 O ATOM 297 OD2 ASP A 58 -10.235 -7.012 2.669 1.00 0.00 O ATOM 0 H ASP A 58 -12.619 -4.968 2.196 1.00 0.00 H new ATOM 0 HA ASP A 58 -10.886 -3.109 3.320 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -10.168 -5.047 1.053 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -9.100 -4.485 2.323 1.00 0.00 H new ATOM 302 N LEU A 59 -11.249 -2.664 0.107 1.00 0.00 N ATOM 303 CA LEU A 59 -11.010 -1.701 -0.994 1.00 0.00 C ATOM 304 C LEU A 59 -11.726 -0.385 -0.689 1.00 0.00 C ATOM 305 O LEU A 59 -11.213 0.683 -0.957 1.00 0.00 O ATOM 306 CB LEU A 59 -11.597 -2.341 -2.294 1.00 0.00 C ATOM 307 CG LEU A 59 -10.711 -2.034 -3.519 1.00 0.00 C ATOM 308 CD1 LEU A 59 -10.610 -0.510 -3.707 1.00 0.00 C ATOM 309 CD2 LEU A 59 -9.291 -2.649 -3.333 1.00 0.00 C ATOM 0 H LEU A 59 -11.839 -3.460 -0.137 1.00 0.00 H new ATOM 0 HA LEU A 59 -9.947 -1.491 -1.111 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -11.681 -3.420 -2.165 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -12.604 -1.961 -2.466 1.00 0.00 H new ATOM 0 HG LEU A 59 -11.162 -2.479 -4.406 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -9.984 -0.291 -4.572 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -11.606 -0.096 -3.865 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -10.168 -0.062 -2.817 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -8.679 -2.423 -4.206 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -8.825 -2.225 -2.444 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -9.375 -3.730 -3.219 1.00 0.00 H new ATOM 321 N ILE A 60 -12.905 -0.493 -0.133 1.00 0.00 N ATOM 322 CA ILE A 60 -13.660 0.731 0.195 1.00 0.00 C ATOM 323 C ILE A 60 -12.997 1.434 1.367 1.00 0.00 C ATOM 324 O ILE A 60 -13.114 2.632 1.531 1.00 0.00 O ATOM 325 CB ILE A 60 -15.097 0.336 0.577 1.00 0.00 C ATOM 326 CG1 ILE A 60 -15.841 -0.203 -0.670 1.00 0.00 C ATOM 327 CG2 ILE A 60 -15.834 1.599 1.095 1.00 0.00 C ATOM 328 CD1 ILE A 60 -17.009 -1.121 -0.236 1.00 0.00 C ATOM 0 H ILE A 60 -13.366 -1.372 0.103 1.00 0.00 H new ATOM 0 HA ILE A 60 -13.675 1.402 -0.663 1.00 0.00 H new ATOM 0 HB ILE A 60 -15.074 -0.436 1.346 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -16.222 0.628 -1.263 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -15.149 -0.757 -1.305 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -16.855 1.337 1.371 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -15.312 1.992 1.967 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -15.853 2.356 0.311 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -17.526 -1.495 -1.120 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -16.618 -1.961 0.338 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -17.707 -0.555 0.380 1.00 0.00 H new ATOM 340 N ARG A 61 -12.304 0.661 2.165 1.00 0.00 N ATOM 341 CA ARG A 61 -11.609 1.238 3.342 1.00 0.00 C ATOM 342 C ARG A 61 -10.203 1.672 2.944 1.00 0.00 C ATOM 343 O ARG A 61 -9.625 2.556 3.545 1.00 0.00 O ATOM 344 CB ARG A 61 -11.519 0.144 4.430 1.00 0.00 C ATOM 345 CG ARG A 61 -11.333 0.805 5.804 1.00 0.00 C ATOM 346 CD ARG A 61 -11.313 -0.277 6.898 1.00 0.00 C ATOM 347 NE ARG A 61 -11.717 0.340 8.200 1.00 0.00 N ATOM 348 CZ ARG A 61 -10.814 0.915 8.954 1.00 0.00 C ATOM 349 NH1 ARG A 61 -9.697 1.313 8.409 1.00 0.00 N ATOM 350 NH2 ARG A 61 -11.061 1.067 10.227 1.00 0.00 N ATOM 0 H ARG A 61 -12.193 -0.346 2.047 1.00 0.00 H new ATOM 0 HA ARG A 61 -12.155 2.104 3.716 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -12.424 -0.464 4.426 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -10.685 -0.525 4.220 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -10.403 1.373 5.823 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -12.142 1.511 5.992 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -11.994 -1.088 6.638 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -10.317 -0.711 6.980 1.00 0.00 H new ATOM 0 HE ARG A 61 -12.692 0.313 8.499 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -9.539 1.174 7.411 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -8.982 1.763 8.981 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -11.945 0.740 10.618 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -10.370 1.513 10.831 1.00 0.00 H new ATOM 364 N HIS A 62 -9.675 1.030 1.923 1.00 0.00 N ATOM 365 CA HIS A 62 -8.305 1.376 1.451 1.00 0.00 C ATOM 366 C HIS A 62 -8.366 2.521 0.461 1.00 0.00 C ATOM 367 O HIS A 62 -7.397 3.213 0.264 1.00 0.00 O ATOM 368 CB HIS A 62 -7.681 0.106 0.791 1.00 0.00 C ATOM 369 CG HIS A 62 -6.554 0.488 -0.180 1.00 0.00 C ATOM 370 ND1 HIS A 62 -5.332 0.431 0.077 1.00 0.00 N ATOM 371 CD2 HIS A 62 -6.642 0.978 -1.462 1.00 0.00 C ATOM 372 CE1 HIS A 62 -4.631 0.842 -0.899 1.00 0.00 C ATOM 373 NE2 HIS A 62 -5.379 1.220 -1.938 1.00 0.00 N ATOM 0 H HIS A 62 -10.138 0.285 1.402 1.00 0.00 H new ATOM 0 HA HIS A 62 -7.686 1.696 2.289 1.00 0.00 H new ATOM 0 HB2 HIS A 62 -7.291 -0.556 1.564 1.00 0.00 H new ATOM 0 HB3 HIS A 62 -8.453 -0.448 0.257 1.00 0.00 H new ATOM 0 HD1 HIS A 62 -4.946 0.096 0.960 1.00 0.00 H new ATOM 0 HD2 HIS A 62 -7.559 1.145 -2.007 1.00 0.00 H new ATOM 0 HE1 HIS A 62 -3.552 0.881 -0.889 1.00 0.00 H new ATOM 381 N LYS A 63 -9.507 2.692 -0.152 1.00 0.00 N ATOM 382 CA LYS A 63 -9.664 3.797 -1.143 1.00 0.00 C ATOM 383 C LYS A 63 -10.541 4.894 -0.542 1.00 0.00 C ATOM 384 O LYS A 63 -10.971 5.793 -1.235 1.00 0.00 O ATOM 385 CB LYS A 63 -10.353 3.223 -2.404 1.00 0.00 C ATOM 386 CG LYS A 63 -10.040 4.118 -3.608 1.00 0.00 C ATOM 387 CD LYS A 63 -10.891 3.669 -4.798 1.00 0.00 C ATOM 388 CE LYS A 63 -10.711 4.663 -5.948 1.00 0.00 C ATOM 389 NZ LYS A 63 -9.284 5.071 -6.065 1.00 0.00 N ATOM 0 H LYS A 63 -10.336 2.115 -0.010 1.00 0.00 H new ATOM 0 HA LYS A 63 -8.691 4.215 -1.401 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -10.004 2.207 -2.592 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -11.430 3.167 -2.249 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -10.250 5.160 -3.367 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -8.981 4.056 -3.858 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -10.595 2.669 -5.116 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -11.941 3.614 -4.510 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -11.044 4.211 -6.882 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -11.334 5.541 -5.778 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -9.098 5.409 -7.031 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -9.084 5.834 -5.387 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -8.672 4.256 -5.859 1.00 0.00 H new ATOM 403 N LYS A 64 -10.798 4.801 0.767 1.00 0.00 N ATOM 404 CA LYS A 64 -11.652 5.850 1.431 1.00 0.00 C ATOM 405 C LYS A 64 -11.211 7.207 0.950 1.00 0.00 C ATOM 406 O LYS A 64 -11.936 8.181 0.958 1.00 0.00 O ATOM 407 CB LYS A 64 -11.447 5.753 2.961 1.00 0.00 C ATOM 408 CG LYS A 64 -12.617 6.441 3.669 1.00 0.00 C ATOM 409 CD LYS A 64 -12.495 6.212 5.177 1.00 0.00 C ATOM 410 CE LYS A 64 -13.784 6.675 5.861 1.00 0.00 C ATOM 411 NZ LYS A 64 -14.248 7.966 5.281 1.00 0.00 N ATOM 0 H LYS A 64 -10.458 4.060 1.380 1.00 0.00 H new ATOM 0 HA LYS A 64 -12.704 5.699 1.188 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -11.385 4.708 3.266 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -10.506 6.225 3.245 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -12.614 7.509 3.449 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -13.564 6.043 3.304 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -12.318 5.157 5.384 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -11.641 6.762 5.573 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -14.558 5.917 5.742 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -13.613 6.791 6.931 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -14.883 8.441 5.954 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -13.427 8.576 5.090 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -14.758 7.784 4.393 1.00 0.00 H new