USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=6 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 82:sc= -4.21! USER MOD Set 1.2: A 49 CYS SG : rot 140:sc= -4.12 USER MOD Set 1.3: A 62 HIS : no HD1:sc= -4.23! C(o=-13!,f=-14!) USER MOD Set 2.1: A 42 TYR OH : rot 165:sc= -0.0976 USER MOD Set 2.2: A 56 ASN : amide:sc= -0.251 K(o=-0.35,f=-2.2!) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 46 HIS : no HD1:sc= -1.44 K(o=-1.4,f=-2.1!) USER MOD Single : A 51 LYS NZ :NH3+ 176:sc= -2.62 (180deg=-2.75!) USER MOD Single : A 57 HIS : no HD1:sc= -1.66! X(o=-1.7!,f=-1.3) USER MOD Single : A 63 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0442) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 53 N TYR A 42 -10.568 -7.822 -6.418 1.00 0.00 N ATOM 54 CA TYR A 42 -10.619 -6.406 -6.005 1.00 0.00 C ATOM 55 C TYR A 42 -9.272 -5.723 -6.168 1.00 0.00 C ATOM 56 O TYR A 42 -8.345 -5.959 -5.419 1.00 0.00 O ATOM 57 CB TYR A 42 -11.088 -6.276 -4.517 1.00 0.00 C ATOM 58 CG TYR A 42 -12.630 -6.261 -4.430 1.00 0.00 C ATOM 59 CD1 TYR A 42 -13.381 -5.356 -5.169 1.00 0.00 C ATOM 60 CD2 TYR A 42 -13.283 -7.095 -3.555 1.00 0.00 C ATOM 61 CE1 TYR A 42 -14.743 -5.289 -5.024 1.00 0.00 C ATOM 62 CE2 TYR A 42 -14.653 -7.025 -3.413 1.00 0.00 C ATOM 63 CZ TYR A 42 -15.393 -6.124 -4.147 1.00 0.00 C ATOM 64 OH TYR A 42 -16.763 -6.059 -4.003 1.00 0.00 O ATOM 0 HA TYR A 42 -11.339 -5.912 -6.657 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -10.694 -7.107 -3.932 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -10.685 -5.361 -4.082 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -12.886 -4.697 -5.867 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -12.720 -7.810 -2.974 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -15.309 -4.575 -5.603 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -15.152 -7.684 -2.718 1.00 0.00 H new ATOM 0 HH TYR A 42 -17.081 -6.859 -3.535 1.00 0.00 H new ATOM 74 N SER A 43 -9.206 -4.884 -7.162 1.00 0.00 N ATOM 75 CA SER A 43 -7.948 -4.136 -7.446 1.00 0.00 C ATOM 76 C SER A 43 -8.279 -2.700 -7.838 1.00 0.00 C ATOM 77 O SER A 43 -8.637 -2.432 -8.968 1.00 0.00 O ATOM 78 CB SER A 43 -7.229 -4.817 -8.621 1.00 0.00 C ATOM 79 OG SER A 43 -6.149 -3.944 -8.919 1.00 0.00 O ATOM 0 H SER A 43 -9.978 -4.681 -7.798 1.00 0.00 H new ATOM 0 HA SER A 43 -7.315 -4.133 -6.559 1.00 0.00 H new ATOM 0 HB2 SER A 43 -6.875 -5.811 -8.349 1.00 0.00 H new ATOM 0 HB3 SER A 43 -7.892 -4.938 -9.478 1.00 0.00 H new ATOM 0 HG SER A 43 -5.630 -4.309 -9.666 1.00 0.00 H new ATOM 85 N CYS A 44 -8.158 -1.799 -6.897 1.00 0.00 N ATOM 86 CA CYS A 44 -8.469 -0.369 -7.214 1.00 0.00 C ATOM 87 C CYS A 44 -7.690 0.097 -8.428 1.00 0.00 C ATOM 88 O CYS A 44 -7.028 -0.674 -9.086 1.00 0.00 O ATOM 89 CB CYS A 44 -8.090 0.511 -5.977 1.00 0.00 C ATOM 90 SG CYS A 44 -7.070 1.991 -6.269 1.00 0.00 S ATOM 0 H CYS A 44 -7.863 -1.984 -5.938 1.00 0.00 H new ATOM 0 HA CYS A 44 -9.532 -0.275 -7.436 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -9.015 0.831 -5.497 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -7.564 -0.123 -5.263 1.00 0.00 H new ATOM 0 HG CYS A 44 -7.828 2.968 -6.669 1.00 0.00 H new ATOM 95 N ASP A 45 -7.838 1.346 -8.732 1.00 0.00 N ATOM 96 CA ASP A 45 -7.120 1.925 -9.905 1.00 0.00 C ATOM 97 C ASP A 45 -6.634 3.347 -9.600 1.00 0.00 C ATOM 98 O ASP A 45 -6.838 4.249 -10.389 1.00 0.00 O ATOM 99 CB ASP A 45 -8.098 1.985 -11.089 1.00 0.00 C ATOM 100 CG ASP A 45 -7.346 2.433 -12.346 1.00 0.00 C ATOM 101 OD1 ASP A 45 -6.331 1.813 -12.619 1.00 0.00 O ATOM 102 OD2 ASP A 45 -7.829 3.371 -12.960 1.00 0.00 O ATOM 0 H ASP A 45 -8.428 2.002 -8.220 1.00 0.00 H new ATOM 0 HA ASP A 45 -6.257 1.301 -10.136 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -8.550 1.007 -11.251 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -8.909 2.679 -10.870 1.00 0.00 H new ATOM 107 N HIS A 46 -5.989 3.534 -8.451 1.00 0.00 N ATOM 108 CA HIS A 46 -5.493 4.892 -8.101 1.00 0.00 C ATOM 109 C HIS A 46 -4.006 5.040 -8.548 1.00 0.00 C ATOM 110 O HIS A 46 -3.234 4.116 -8.385 1.00 0.00 O ATOM 111 CB HIS A 46 -5.576 5.021 -6.570 1.00 0.00 C ATOM 112 CG HIS A 46 -5.425 6.484 -6.170 1.00 0.00 C ATOM 113 ND1 HIS A 46 -6.273 7.376 -6.381 1.00 0.00 N ATOM 114 CD2 HIS A 46 -4.382 7.108 -5.532 1.00 0.00 C ATOM 115 CE1 HIS A 46 -5.880 8.500 -5.947 1.00 0.00 C ATOM 116 NE2 HIS A 46 -4.673 8.431 -5.383 1.00 0.00 N ATOM 0 H HIS A 46 -5.796 2.806 -7.763 1.00 0.00 H new ATOM 0 HA HIS A 46 -6.086 5.661 -8.597 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -6.530 4.633 -6.214 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -4.794 4.423 -6.102 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -3.474 6.626 -5.200 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -6.456 9.410 -6.025 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -4.117 9.171 -4.955 1.00 0.00 H new ATOM 124 N PRO A 47 -3.618 6.203 -9.110 1.00 0.00 N ATOM 125 CA PRO A 47 -2.230 6.398 -9.552 1.00 0.00 C ATOM 126 C PRO A 47 -1.198 6.129 -8.438 1.00 0.00 C ATOM 127 O PRO A 47 -1.329 6.605 -7.327 1.00 0.00 O ATOM 128 CB PRO A 47 -2.155 7.895 -10.010 1.00 0.00 C ATOM 129 CG PRO A 47 -3.594 8.496 -9.868 1.00 0.00 C ATOM 130 CD PRO A 47 -4.516 7.362 -9.345 1.00 0.00 C ATOM 0 HA PRO A 47 -1.983 5.694 -10.346 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -1.444 8.450 -9.397 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -1.809 7.965 -11.041 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -3.592 9.339 -9.178 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -3.951 8.870 -10.827 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -5.023 7.659 -8.427 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -5.291 7.118 -10.072 1.00 0.00 H new ATOM 138 N GLY A 48 -0.194 5.366 -8.785 1.00 0.00 N ATOM 139 CA GLY A 48 0.883 5.028 -7.803 1.00 0.00 C ATOM 140 C GLY A 48 0.332 4.432 -6.501 1.00 0.00 C ATOM 141 O GLY A 48 0.639 4.916 -5.429 1.00 0.00 O ATOM 0 H GLY A 48 -0.072 4.959 -9.712 1.00 0.00 H new ATOM 0 HA2 GLY A 48 1.574 4.319 -8.258 1.00 0.00 H new ATOM 0 HA3 GLY A 48 1.454 5.927 -7.573 1.00 0.00 H new ATOM 145 N CYS A 49 -0.477 3.395 -6.615 1.00 0.00 N ATOM 146 CA CYS A 49 -1.053 2.755 -5.386 1.00 0.00 C ATOM 147 C CYS A 49 -0.784 1.228 -5.385 1.00 0.00 C ATOM 148 O CYS A 49 -0.604 0.626 -6.425 1.00 0.00 O ATOM 149 CB CYS A 49 -2.553 3.041 -5.391 1.00 0.00 C ATOM 150 SG CYS A 49 -3.582 2.151 -4.204 1.00 0.00 S ATOM 0 H CYS A 49 -0.759 2.971 -7.499 1.00 0.00 H new ATOM 0 HA CYS A 49 -0.588 3.161 -4.487 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -2.691 4.109 -5.220 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -2.932 2.826 -6.390 1.00 0.00 H new ATOM 0 HG CYS A 49 -4.480 2.956 -3.719 1.00 0.00 H new ATOM 155 N ASP A 50 -0.762 0.642 -4.202 1.00 0.00 N ATOM 156 CA ASP A 50 -0.501 -0.844 -4.087 1.00 0.00 C ATOM 157 C ASP A 50 -1.569 -1.711 -4.727 1.00 0.00 C ATOM 158 O ASP A 50 -1.263 -2.594 -5.503 1.00 0.00 O ATOM 159 CB ASP A 50 -0.418 -1.197 -2.593 1.00 0.00 C ATOM 160 CG ASP A 50 0.265 -2.556 -2.432 1.00 0.00 C ATOM 161 OD1 ASP A 50 1.286 -2.728 -3.077 1.00 0.00 O ATOM 162 OD2 ASP A 50 -0.272 -3.346 -1.673 1.00 0.00 O ATOM 0 H ASP A 50 -0.912 1.123 -3.315 1.00 0.00 H new ATOM 0 HA ASP A 50 0.427 -1.048 -4.622 1.00 0.00 H new ATOM 0 HB2 ASP A 50 0.141 -0.430 -2.057 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -1.417 -1.225 -2.158 1.00 0.00 H new ATOM 167 N LYS A 51 -2.779 -1.473 -4.369 1.00 0.00 N ATOM 168 CA LYS A 51 -3.903 -2.267 -4.936 1.00 0.00 C ATOM 169 C LYS A 51 -3.813 -3.745 -4.612 1.00 0.00 C ATOM 170 O LYS A 51 -2.902 -4.201 -3.952 1.00 0.00 O ATOM 171 CB LYS A 51 -3.955 -2.091 -6.494 1.00 0.00 C ATOM 172 CG LYS A 51 -4.772 -0.836 -6.846 1.00 0.00 C ATOM 173 CD LYS A 51 -3.890 0.416 -6.754 1.00 0.00 C ATOM 174 CE LYS A 51 -3.209 0.694 -8.105 1.00 0.00 C ATOM 175 NZ LYS A 51 -2.890 -0.577 -8.816 1.00 0.00 N ATOM 0 H LYS A 51 -3.054 -0.755 -3.699 1.00 0.00 H new ATOM 0 HA LYS A 51 -4.812 -1.884 -4.472 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -2.945 -2.003 -6.894 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -4.405 -2.971 -6.954 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -5.179 -0.929 -7.853 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -5.619 -0.743 -6.167 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -4.495 1.274 -6.461 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -3.135 0.280 -5.980 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -3.862 1.308 -8.726 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -2.294 1.264 -7.944 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -2.494 -0.361 -9.753 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -2.196 -1.119 -8.263 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -3.758 -1.139 -8.929 1.00 0.00 H new ATOM 189 N ALA A 52 -4.812 -4.452 -5.105 1.00 0.00 N ATOM 190 CA ALA A 52 -4.911 -5.933 -4.895 1.00 0.00 C ATOM 191 C ALA A 52 -5.604 -6.199 -3.569 1.00 0.00 C ATOM 192 O ALA A 52 -5.217 -5.648 -2.558 1.00 0.00 O ATOM 193 CB ALA A 52 -3.498 -6.551 -4.888 1.00 0.00 C ATOM 0 H ALA A 52 -5.574 -4.053 -5.653 1.00 0.00 H new ATOM 0 HA ALA A 52 -5.487 -6.385 -5.702 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -3.573 -7.628 -4.735 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -3.009 -6.353 -5.842 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -2.912 -6.110 -4.082 1.00 0.00 H new ATOM 199 N PHE A 53 -6.620 -7.045 -3.572 1.00 0.00 N ATOM 200 CA PHE A 53 -7.315 -7.311 -2.280 1.00 0.00 C ATOM 201 C PHE A 53 -8.047 -8.646 -2.243 1.00 0.00 C ATOM 202 O PHE A 53 -7.991 -9.432 -3.167 1.00 0.00 O ATOM 203 CB PHE A 53 -8.339 -6.184 -2.112 1.00 0.00 C ATOM 204 CG PHE A 53 -7.584 -4.899 -1.764 1.00 0.00 C ATOM 205 CD1 PHE A 53 -6.826 -4.823 -0.609 1.00 0.00 C ATOM 206 CD2 PHE A 53 -7.560 -3.833 -2.655 1.00 0.00 C ATOM 207 CE1 PHE A 53 -6.053 -3.715 -0.356 1.00 0.00 C ATOM 208 CE2 PHE A 53 -6.783 -2.728 -2.393 1.00 0.00 C ATOM 209 CZ PHE A 53 -6.030 -2.673 -1.247 1.00 0.00 C ATOM 0 H PHE A 53 -6.981 -7.542 -4.387 1.00 0.00 H new ATOM 0 HA PHE A 53 -6.572 -7.352 -1.483 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -8.912 -6.051 -3.030 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -9.051 -6.432 -1.325 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -6.842 -5.639 0.098 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -8.153 -3.872 -3.557 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -5.462 -3.665 0.547 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -6.766 -1.903 -3.090 1.00 0.00 H new ATOM 0 HZ PHE A 53 -5.417 -1.806 -1.046 1.00 0.00 H new ATOM 219 N VAL A 54 -8.724 -8.864 -1.133 1.00 0.00 N ATOM 220 CA VAL A 54 -9.495 -10.123 -0.936 1.00 0.00 C ATOM 221 C VAL A 54 -10.871 -9.798 -0.353 1.00 0.00 C ATOM 222 O VAL A 54 -11.888 -10.204 -0.880 1.00 0.00 O ATOM 223 CB VAL A 54 -8.725 -11.004 0.071 1.00 0.00 C ATOM 224 CG1 VAL A 54 -9.194 -12.452 -0.063 1.00 0.00 C ATOM 225 CG2 VAL A 54 -7.226 -10.927 -0.236 1.00 0.00 C ATOM 0 H VAL A 54 -8.770 -8.210 -0.351 1.00 0.00 H new ATOM 0 HA VAL A 54 -9.618 -10.638 -1.889 1.00 0.00 H new ATOM 0 HB VAL A 54 -8.911 -10.652 1.085 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -8.652 -13.077 0.647 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -10.262 -12.509 0.145 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -9.002 -12.804 -1.077 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -6.677 -11.548 0.472 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -7.043 -11.285 -1.249 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -6.890 -9.894 -0.150 1.00 0.00 H new ATOM 235 N ARG A 55 -10.866 -9.062 0.733 1.00 0.00 N ATOM 236 CA ARG A 55 -12.152 -8.685 1.384 1.00 0.00 C ATOM 237 C ARG A 55 -12.735 -7.442 0.712 1.00 0.00 C ATOM 238 O ARG A 55 -12.012 -6.546 0.327 1.00 0.00 O ATOM 239 CB ARG A 55 -11.858 -8.364 2.889 1.00 0.00 C ATOM 240 CG ARG A 55 -12.164 -9.603 3.760 1.00 0.00 C ATOM 241 CD ARG A 55 -13.667 -9.654 4.081 1.00 0.00 C ATOM 242 NE ARG A 55 -13.914 -10.769 5.050 1.00 0.00 N ATOM 243 CZ ARG A 55 -14.922 -10.693 5.886 1.00 0.00 C ATOM 244 NH1 ARG A 55 -16.006 -10.069 5.514 1.00 0.00 N ATOM 245 NH2 ARG A 55 -14.807 -11.244 7.063 1.00 0.00 N ATOM 0 H ARG A 55 -10.027 -8.709 1.193 1.00 0.00 H new ATOM 0 HA ARG A 55 -12.867 -9.503 1.294 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -10.815 -8.072 3.011 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -12.466 -7.520 3.215 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -11.863 -10.511 3.236 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -11.586 -9.562 4.684 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -13.995 -8.705 4.505 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -14.243 -9.811 3.169 1.00 0.00 H new ATOM 0 HE ARG A 55 -13.301 -11.584 5.060 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -16.060 -9.650 4.586 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -16.799 -10.001 6.152 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -13.944 -11.723 7.320 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -15.580 -11.195 7.727 1.00 0.00 H new ATOM 259 N ASN A 56 -14.030 -7.415 0.584 1.00 0.00 N ATOM 260 CA ASN A 56 -14.664 -6.243 -0.057 1.00 0.00 C ATOM 261 C ASN A 56 -14.395 -4.995 0.753 1.00 0.00 C ATOM 262 O ASN A 56 -13.867 -4.027 0.247 1.00 0.00 O ATOM 263 CB ASN A 56 -16.180 -6.482 -0.120 1.00 0.00 C ATOM 264 CG ASN A 56 -16.817 -5.454 -1.057 1.00 0.00 C ATOM 265 OD1 ASN A 56 -16.181 -4.515 -1.492 1.00 0.00 O ATOM 266 ND2 ASN A 56 -18.072 -5.594 -1.391 1.00 0.00 N ATOM 0 H ASN A 56 -14.668 -8.148 0.893 1.00 0.00 H new ATOM 0 HA ASN A 56 -14.254 -6.111 -1.058 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -16.386 -7.492 -0.476 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -16.614 -6.400 0.877 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -18.513 -4.917 -2.014 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -18.611 -6.380 -1.029 1.00 0.00 H new ATOM 273 N HIS A 57 -14.756 -5.042 2.006 1.00 0.00 N ATOM 274 CA HIS A 57 -14.531 -3.864 2.877 1.00 0.00 C ATOM 275 C HIS A 57 -13.129 -3.293 2.646 1.00 0.00 C ATOM 276 O HIS A 57 -12.865 -2.153 2.963 1.00 0.00 O ATOM 277 CB HIS A 57 -14.702 -4.333 4.359 1.00 0.00 C ATOM 278 CG HIS A 57 -13.799 -3.523 5.307 1.00 0.00 C ATOM 279 ND1 HIS A 57 -12.669 -3.885 5.689 1.00 0.00 N ATOM 280 CD2 HIS A 57 -14.014 -2.296 5.904 1.00 0.00 C ATOM 281 CE1 HIS A 57 -12.140 -3.032 6.458 1.00 0.00 C ATOM 282 NE2 HIS A 57 -12.928 -1.973 6.658 1.00 0.00 N ATOM 0 H HIS A 57 -15.195 -5.844 2.459 1.00 0.00 H new ATOM 0 HA HIS A 57 -15.247 -3.074 2.648 1.00 0.00 H new ATOM 0 HB2 HIS A 57 -15.743 -4.221 4.661 1.00 0.00 H new ATOM 0 HB3 HIS A 57 -14.459 -5.393 4.438 1.00 0.00 H new ATOM 0 HD2 HIS A 57 -14.901 -1.690 5.791 1.00 0.00 H new ATOM 0 HE1 HIS A 57 -11.162 -3.147 6.902 1.00 0.00 H new ATOM 0 HE2 HIS A 57 -12.761 -1.142 7.225 1.00 0.00 H new ATOM 290 N ASP A 58 -12.258 -4.096 2.104 1.00 0.00 N ATOM 291 CA ASP A 58 -10.895 -3.595 1.859 1.00 0.00 C ATOM 292 C ASP A 58 -10.943 -2.517 0.788 1.00 0.00 C ATOM 293 O ASP A 58 -10.614 -1.384 1.042 1.00 0.00 O ATOM 294 CB ASP A 58 -10.006 -4.764 1.387 1.00 0.00 C ATOM 295 CG ASP A 58 -8.540 -4.425 1.666 1.00 0.00 C ATOM 296 OD1 ASP A 58 -8.143 -3.350 1.245 1.00 0.00 O ATOM 297 OD2 ASP A 58 -7.899 -5.260 2.282 1.00 0.00 O ATOM 0 H ASP A 58 -12.434 -5.062 1.826 1.00 0.00 H new ATOM 0 HA ASP A 58 -10.482 -3.173 2.775 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -10.285 -5.681 1.906 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -10.154 -4.942 0.322 1.00 0.00 H new ATOM 302 N LEU A 59 -11.361 -2.893 -0.398 1.00 0.00 N ATOM 303 CA LEU A 59 -11.437 -1.890 -1.490 1.00 0.00 C ATOM 304 C LEU A 59 -12.214 -0.662 -0.999 1.00 0.00 C ATOM 305 O LEU A 59 -11.965 0.447 -1.419 1.00 0.00 O ATOM 306 CB LEU A 59 -12.178 -2.535 -2.694 1.00 0.00 C ATOM 307 CG LEU A 59 -12.448 -1.466 -3.768 1.00 0.00 C ATOM 308 CD1 LEU A 59 -11.132 -0.736 -4.132 1.00 0.00 C ATOM 309 CD2 LEU A 59 -13.018 -2.116 -5.021 1.00 0.00 C ATOM 0 H LEU A 59 -11.648 -3.839 -0.648 1.00 0.00 H new ATOM 0 HA LEU A 59 -10.437 -1.579 -1.791 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -11.578 -3.342 -3.113 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -13.118 -2.976 -2.362 1.00 0.00 H new ATOM 0 HG LEU A 59 -13.166 -0.749 -3.370 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -11.333 0.018 -4.893 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -10.725 -0.255 -3.243 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -10.411 -1.457 -4.517 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -13.205 -1.351 -5.775 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -12.305 -2.842 -5.411 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -13.953 -2.621 -4.776 1.00 0.00 H new ATOM 321 N ILE A 60 -13.140 -0.884 -0.100 1.00 0.00 N ATOM 322 CA ILE A 60 -13.928 0.263 0.417 1.00 0.00 C ATOM 323 C ILE A 60 -13.082 1.126 1.338 1.00 0.00 C ATOM 324 O ILE A 60 -12.899 2.302 1.091 1.00 0.00 O ATOM 325 CB ILE A 60 -15.138 -0.273 1.197 1.00 0.00 C ATOM 326 CG1 ILE A 60 -15.893 -1.287 0.334 1.00 0.00 C ATOM 327 CG2 ILE A 60 -16.084 0.910 1.511 1.00 0.00 C ATOM 328 CD1 ILE A 60 -17.219 -1.671 1.014 1.00 0.00 C ATOM 0 H ILE A 60 -13.378 -1.796 0.290 1.00 0.00 H new ATOM 0 HA ILE A 60 -14.258 0.872 -0.425 1.00 0.00 H new ATOM 0 HB ILE A 60 -14.802 -0.751 2.117 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -16.089 -0.864 -0.651 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -15.281 -2.176 0.183 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -16.949 0.547 2.065 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -15.554 1.650 2.110 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -16.416 1.368 0.579 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -17.750 -2.393 0.394 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -17.013 -2.112 1.989 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -17.834 -0.780 1.141 1.00 0.00 H new ATOM 340 N ARG A 61 -12.580 0.538 2.382 1.00 0.00 N ATOM 341 CA ARG A 61 -11.747 1.328 3.315 1.00 0.00 C ATOM 342 C ARG A 61 -10.445 1.715 2.646 1.00 0.00 C ATOM 343 O ARG A 61 -9.726 2.572 3.120 1.00 0.00 O ATOM 344 CB ARG A 61 -11.437 0.472 4.554 1.00 0.00 C ATOM 345 CG ARG A 61 -10.498 1.259 5.491 1.00 0.00 C ATOM 346 CD ARG A 61 -10.590 0.686 6.910 1.00 0.00 C ATOM 347 NE ARG A 61 -10.131 -0.731 6.897 1.00 0.00 N ATOM 348 CZ ARG A 61 -8.947 -1.017 6.431 1.00 0.00 C ATOM 349 NH1 ARG A 61 -7.899 -0.704 7.141 1.00 0.00 N ATOM 350 NH2 ARG A 61 -8.851 -1.606 5.270 1.00 0.00 N ATOM 0 H ARG A 61 -12.709 -0.444 2.626 1.00 0.00 H new ATOM 0 HA ARG A 61 -12.286 2.231 3.603 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -12.360 0.217 5.075 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -10.970 -0.466 4.255 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -9.472 1.198 5.129 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -10.772 2.314 5.495 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -9.976 1.273 7.593 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -11.616 0.745 7.273 1.00 0.00 H new ATOM 0 HE ARG A 61 -10.738 -1.471 7.250 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -8.014 -0.244 8.044 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -6.965 -0.920 6.793 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -9.694 -1.835 4.743 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -7.933 -1.837 4.890 1.00 0.00 H new ATOM 364 N HIS A 62 -10.163 1.071 1.547 1.00 0.00 N ATOM 365 CA HIS A 62 -8.919 1.375 0.817 1.00 0.00 C ATOM 366 C HIS A 62 -9.102 2.646 -0.020 1.00 0.00 C ATOM 367 O HIS A 62 -8.270 3.527 -0.001 1.00 0.00 O ATOM 368 CB HIS A 62 -8.629 0.180 -0.108 1.00 0.00 C ATOM 369 CG HIS A 62 -7.624 0.570 -1.183 1.00 0.00 C ATOM 370 ND1 HIS A 62 -6.418 0.260 -1.188 1.00 0.00 N ATOM 371 CD2 HIS A 62 -7.803 1.372 -2.272 1.00 0.00 C ATOM 372 CE1 HIS A 62 -5.809 0.792 -2.163 1.00 0.00 C ATOM 373 NE2 HIS A 62 -6.606 1.533 -2.889 1.00 0.00 N ATOM 0 H HIS A 62 -10.747 0.347 1.129 1.00 0.00 H new ATOM 0 HA HIS A 62 -8.094 1.539 1.511 1.00 0.00 H new ATOM 0 HB2 HIS A 62 -8.240 -0.654 0.476 1.00 0.00 H new ATOM 0 HB3 HIS A 62 -9.554 -0.161 -0.573 1.00 0.00 H new ATOM 0 HD2 HIS A 62 -8.740 1.806 -2.589 1.00 0.00 H new ATOM 0 HE1 HIS A 62 -4.758 0.651 -2.370 1.00 0.00 H new ATOM 0 HE2 HIS A 62 -6.383 2.092 -3.713 1.00 0.00 H new ATOM 381 N LYS A 63 -10.196 2.715 -0.741 1.00 0.00 N ATOM 382 CA LYS A 63 -10.440 3.916 -1.573 1.00 0.00 C ATOM 383 C LYS A 63 -10.458 5.168 -0.709 1.00 0.00 C ATOM 384 O LYS A 63 -9.877 6.176 -1.061 1.00 0.00 O ATOM 385 CB LYS A 63 -11.813 3.757 -2.270 1.00 0.00 C ATOM 386 CG LYS A 63 -12.119 5.015 -3.154 1.00 0.00 C ATOM 387 CD LYS A 63 -13.105 5.948 -2.427 1.00 0.00 C ATOM 388 CE LYS A 63 -13.320 7.206 -3.271 1.00 0.00 C ATOM 389 NZ LYS A 63 -14.161 6.899 -4.461 1.00 0.00 N ATOM 0 H LYS A 63 -10.918 1.996 -0.784 1.00 0.00 H new ATOM 0 HA LYS A 63 -9.643 4.014 -2.310 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -11.813 2.860 -2.889 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -12.596 3.629 -1.523 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -11.194 5.549 -3.372 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -12.539 4.703 -4.110 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -14.054 5.438 -2.264 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -12.714 6.216 -1.445 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -13.800 7.977 -2.669 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -12.358 7.605 -3.592 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -14.424 7.785 -4.938 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -13.625 6.297 -5.119 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -15.022 6.400 -4.158 1.00 0.00 H new ATOM 403 N LYS A 64 -11.125 5.086 0.410 1.00 0.00 N ATOM 404 CA LYS A 64 -11.188 6.265 1.303 1.00 0.00 C ATOM 405 C LYS A 64 -9.783 6.737 1.661 1.00 0.00 C ATOM 406 O LYS A 64 -9.593 7.855 2.096 1.00 0.00 O ATOM 407 CB LYS A 64 -11.922 5.864 2.597 1.00 0.00 C ATOM 408 CG LYS A 64 -13.322 5.319 2.253 1.00 0.00 C ATOM 409 CD LYS A 64 -14.252 6.476 1.837 1.00 0.00 C ATOM 410 CE LYS A 64 -15.705 5.994 1.895 1.00 0.00 C ATOM 411 NZ LYS A 64 -16.631 7.078 1.465 1.00 0.00 N ATOM 0 H LYS A 64 -11.623 4.259 0.738 1.00 0.00 H new ATOM 0 HA LYS A 64 -11.715 7.072 0.794 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -11.348 5.108 3.132 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -12.009 6.726 3.259 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -13.249 4.592 1.444 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -13.740 4.798 3.114 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -14.112 7.329 2.501 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -14.007 6.812 0.830 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -15.831 5.123 1.252 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -15.950 5.679 2.909 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -17.612 6.735 1.510 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -16.522 7.898 2.095 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -16.407 7.359 0.489 1.00 0.00 H new