USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=8 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 -154:sc= 0.493 USER MOD Set 1.2: A 49 CYS SG : rot 170:sc= -0.191 USER MOD Set 1.3: A 62 HIS : no HE2:sc= -2.46 K(o=-2.2,f=-4!) USER MOD Set 2.1: A 42 TYR OH : rot 180:sc= -2.41! USER MOD Set 2.2: A 56 ASN : amide:sc= -6.23! C(o=-8.6!,f=-6.8!) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 46 HIS : no HD1:sc= -5.11! K(o=-5.1!,f=-3.6) USER MOD Single : A 51 LYS NZ :NH3+ 165:sc= -0.0491 (180deg=-0.352) USER MOD Single : A 57 HIS : no HD1:sc= -0.389 X(o=-0.39,f=-0.62) USER MOD Single : A 63 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0946) USER MOD Single : A 64 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0432) USER MOD ----------------------------------------------------------------- ATOM 53 N TYR A 42 -10.653 -7.684 -5.936 1.00 0.00 N ATOM 54 CA TYR A 42 -10.757 -6.200 -5.732 1.00 0.00 C ATOM 55 C TYR A 42 -9.414 -5.511 -5.912 1.00 0.00 C ATOM 56 O TYR A 42 -8.738 -5.201 -4.959 1.00 0.00 O ATOM 57 CB TYR A 42 -11.242 -5.952 -4.296 1.00 0.00 C ATOM 58 CG TYR A 42 -12.700 -6.391 -4.176 1.00 0.00 C ATOM 59 CD1 TYR A 42 -13.712 -5.592 -4.667 1.00 0.00 C ATOM 60 CD2 TYR A 42 -13.025 -7.590 -3.579 1.00 0.00 C ATOM 61 CE1 TYR A 42 -15.029 -5.986 -4.563 1.00 0.00 C ATOM 62 CE2 TYR A 42 -14.342 -7.985 -3.475 1.00 0.00 C ATOM 63 CZ TYR A 42 -15.355 -7.187 -3.966 1.00 0.00 C ATOM 64 OH TYR A 42 -16.673 -7.582 -3.861 1.00 0.00 O ATOM 0 HA TYR A 42 -11.448 -5.795 -6.471 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -10.624 -6.506 -3.590 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -11.146 -4.896 -4.044 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -13.470 -4.650 -5.137 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -12.243 -8.225 -3.190 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -15.811 -5.350 -4.951 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -14.583 -8.927 -3.005 1.00 0.00 H new ATOM 0 HH TYR A 42 -16.719 -8.453 -3.414 1.00 0.00 H new ATOM 74 N SER A 43 -9.050 -5.290 -7.141 1.00 0.00 N ATOM 75 CA SER A 43 -7.743 -4.614 -7.428 1.00 0.00 C ATOM 76 C SER A 43 -7.966 -3.136 -7.764 1.00 0.00 C ATOM 77 O SER A 43 -8.102 -2.777 -8.916 1.00 0.00 O ATOM 78 CB SER A 43 -7.104 -5.300 -8.646 1.00 0.00 C ATOM 79 OG SER A 43 -7.253 -6.687 -8.382 1.00 0.00 O ATOM 0 H SER A 43 -9.596 -5.545 -7.964 1.00 0.00 H new ATOM 0 HA SER A 43 -7.100 -4.686 -6.551 1.00 0.00 H new ATOM 0 HB2 SER A 43 -7.604 -5.015 -9.572 1.00 0.00 H new ATOM 0 HB3 SER A 43 -6.055 -5.025 -8.753 1.00 0.00 H new ATOM 0 HG SER A 43 -6.868 -7.204 -9.120 1.00 0.00 H new ATOM 85 N CYS A 44 -8.000 -2.304 -6.749 1.00 0.00 N ATOM 86 CA CYS A 44 -8.214 -0.852 -7.003 1.00 0.00 C ATOM 87 C CYS A 44 -7.181 -0.312 -7.981 1.00 0.00 C ATOM 88 O CYS A 44 -6.088 -0.832 -8.084 1.00 0.00 O ATOM 89 CB CYS A 44 -8.071 -0.096 -5.666 1.00 0.00 C ATOM 90 SG CYS A 44 -7.591 1.658 -5.732 1.00 0.00 S ATOM 0 H CYS A 44 -7.890 -2.567 -5.770 1.00 0.00 H new ATOM 0 HA CYS A 44 -9.207 -0.711 -7.431 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -9.023 -0.163 -5.139 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -7.334 -0.623 -5.060 1.00 0.00 H new ATOM 0 HG CYS A 44 -7.005 1.990 -4.620 1.00 0.00 H new ATOM 95 N ASP A 45 -7.554 0.729 -8.689 1.00 0.00 N ATOM 96 CA ASP A 45 -6.617 1.342 -9.682 1.00 0.00 C ATOM 97 C ASP A 45 -6.563 2.847 -9.490 1.00 0.00 C ATOM 98 O ASP A 45 -6.586 3.602 -10.441 1.00 0.00 O ATOM 99 CB ASP A 45 -7.145 1.045 -11.094 1.00 0.00 C ATOM 100 CG ASP A 45 -8.585 1.546 -11.213 1.00 0.00 C ATOM 101 OD1 ASP A 45 -9.386 1.083 -10.418 1.00 0.00 O ATOM 102 OD2 ASP A 45 -8.802 2.364 -12.092 1.00 0.00 O ATOM 0 H ASP A 45 -8.467 1.179 -8.621 1.00 0.00 H new ATOM 0 HA ASP A 45 -5.619 0.927 -9.544 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -6.516 1.532 -11.839 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -7.103 -0.026 -11.292 1.00 0.00 H new ATOM 107 N HIS A 46 -6.492 3.254 -8.256 1.00 0.00 N ATOM 108 CA HIS A 46 -6.437 4.703 -7.964 1.00 0.00 C ATOM 109 C HIS A 46 -5.122 5.292 -8.534 1.00 0.00 C ATOM 110 O HIS A 46 -4.131 4.595 -8.634 1.00 0.00 O ATOM 111 CB HIS A 46 -6.498 4.850 -6.403 1.00 0.00 C ATOM 112 CG HIS A 46 -5.664 6.045 -5.900 1.00 0.00 C ATOM 113 ND1 HIS A 46 -6.129 7.039 -5.302 1.00 0.00 N ATOM 114 CD2 HIS A 46 -4.303 6.263 -5.968 1.00 0.00 C ATOM 115 CE1 HIS A 46 -5.216 7.859 -4.984 1.00 0.00 C ATOM 116 NE2 HIS A 46 -4.009 7.449 -5.370 1.00 0.00 N ATOM 0 H HIS A 46 -6.470 2.643 -7.440 1.00 0.00 H new ATOM 0 HA HIS A 46 -7.264 5.244 -8.424 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -7.535 4.975 -6.091 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -6.134 3.933 -5.939 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -3.585 5.597 -6.424 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -5.397 8.786 -4.459 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -3.104 7.904 -5.249 1.00 0.00 H new ATOM 124 N PRO A 47 -5.134 6.574 -8.902 1.00 0.00 N ATOM 125 CA PRO A 47 -3.941 7.209 -9.448 1.00 0.00 C ATOM 126 C PRO A 47 -2.689 6.858 -8.630 1.00 0.00 C ATOM 127 O PRO A 47 -2.393 7.489 -7.636 1.00 0.00 O ATOM 128 CB PRO A 47 -4.243 8.740 -9.390 1.00 0.00 C ATOM 129 CG PRO A 47 -5.760 8.891 -9.009 1.00 0.00 C ATOM 130 CD PRO A 47 -6.312 7.459 -8.779 1.00 0.00 C ATOM 0 HA PRO A 47 -3.730 6.869 -10.462 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -3.609 9.231 -8.652 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -4.037 9.211 -10.351 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -5.874 9.498 -8.111 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -6.310 9.394 -9.805 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -6.775 7.367 -7.796 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -7.075 7.206 -9.515 1.00 0.00 H new ATOM 138 N GLY A 48 -1.983 5.848 -9.077 1.00 0.00 N ATOM 139 CA GLY A 48 -0.745 5.429 -8.351 1.00 0.00 C ATOM 140 C GLY A 48 -1.085 4.487 -7.191 1.00 0.00 C ATOM 141 O GLY A 48 -0.996 4.866 -6.040 1.00 0.00 O ATOM 0 H GLY A 48 -2.209 5.300 -9.907 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -0.064 4.931 -9.042 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -0.226 6.309 -7.970 1.00 0.00 H new ATOM 145 N CYS A 49 -1.469 3.268 -7.522 1.00 0.00 N ATOM 146 CA CYS A 49 -1.822 2.275 -6.453 1.00 0.00 C ATOM 147 C CYS A 49 -1.147 0.939 -6.703 1.00 0.00 C ATOM 148 O CYS A 49 -0.669 0.668 -7.788 1.00 0.00 O ATOM 149 CB CYS A 49 -3.335 2.051 -6.473 1.00 0.00 C ATOM 150 SG CYS A 49 -3.999 0.821 -5.322 1.00 0.00 S ATOM 0 H CYS A 49 -1.552 2.924 -8.479 1.00 0.00 H new ATOM 0 HA CYS A 49 -1.488 2.669 -5.493 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -3.821 3.005 -6.267 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -3.621 1.759 -7.483 1.00 0.00 H new ATOM 0 HG CYS A 49 -5.296 0.903 -5.300 1.00 0.00 H new ATOM 155 N ASP A 50 -1.124 0.127 -5.689 1.00 0.00 N ATOM 156 CA ASP A 50 -0.489 -1.204 -5.827 1.00 0.00 C ATOM 157 C ASP A 50 -0.820 -2.077 -4.624 1.00 0.00 C ATOM 158 O ASP A 50 -0.045 -2.932 -4.243 1.00 0.00 O ATOM 159 CB ASP A 50 1.035 -1.011 -5.899 1.00 0.00 C ATOM 160 CG ASP A 50 1.489 -0.112 -4.746 1.00 0.00 C ATOM 161 OD1 ASP A 50 1.145 -0.451 -3.626 1.00 0.00 O ATOM 162 OD2 ASP A 50 2.156 0.863 -5.051 1.00 0.00 O ATOM 0 H ASP A 50 -1.518 0.329 -4.770 1.00 0.00 H new ATOM 0 HA ASP A 50 -0.861 -1.690 -6.729 1.00 0.00 H new ATOM 0 HB2 ASP A 50 1.538 -1.976 -5.842 1.00 0.00 H new ATOM 0 HB3 ASP A 50 1.311 -0.564 -6.854 1.00 0.00 H new ATOM 167 N LYS A 51 -1.979 -1.840 -4.041 1.00 0.00 N ATOM 168 CA LYS A 51 -2.401 -2.642 -2.847 1.00 0.00 C ATOM 169 C LYS A 51 -3.560 -3.569 -3.183 1.00 0.00 C ATOM 170 O LYS A 51 -4.708 -3.222 -2.992 1.00 0.00 O ATOM 171 CB LYS A 51 -2.864 -1.672 -1.757 1.00 0.00 C ATOM 172 CG LYS A 51 -1.717 -0.683 -1.423 1.00 0.00 C ATOM 173 CD LYS A 51 -1.878 -0.160 0.013 1.00 0.00 C ATOM 174 CE LYS A 51 -0.652 0.683 0.375 1.00 0.00 C ATOM 175 NZ LYS A 51 -0.524 1.843 -0.552 1.00 0.00 N ATOM 0 H LYS A 51 -2.645 -1.129 -4.342 1.00 0.00 H new ATOM 0 HA LYS A 51 -1.556 -3.246 -2.517 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -3.744 -1.124 -2.093 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -3.154 -2.224 -0.863 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -0.753 -1.180 -1.532 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -1.727 0.150 -2.126 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -2.785 0.439 0.096 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -1.981 -0.993 0.708 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -0.738 1.038 1.402 1.00 0.00 H new ATOM 0 HE3 LYS A 51 0.247 0.069 0.324 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 0.142 2.535 -0.153 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -0.171 1.514 -1.473 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -1.454 2.291 -0.678 1.00 0.00 H new ATOM 189 N ALA A 52 -3.244 -4.734 -3.677 1.00 0.00 N ATOM 190 CA ALA A 52 -4.323 -5.688 -4.025 1.00 0.00 C ATOM 191 C ALA A 52 -5.154 -6.010 -2.795 1.00 0.00 C ATOM 192 O ALA A 52 -4.727 -5.779 -1.681 1.00 0.00 O ATOM 193 CB ALA A 52 -3.681 -6.981 -4.551 1.00 0.00 C ATOM 0 H ALA A 52 -2.294 -5.061 -3.852 1.00 0.00 H new ATOM 0 HA ALA A 52 -4.969 -5.246 -4.783 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -4.462 -7.695 -4.812 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -3.084 -6.757 -5.435 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -3.041 -7.409 -3.780 1.00 0.00 H new ATOM 199 N PHE A 53 -6.330 -6.539 -3.013 1.00 0.00 N ATOM 200 CA PHE A 53 -7.213 -6.887 -1.850 1.00 0.00 C ATOM 201 C PHE A 53 -7.947 -8.197 -2.078 1.00 0.00 C ATOM 202 O PHE A 53 -8.292 -8.541 -3.191 1.00 0.00 O ATOM 203 CB PHE A 53 -8.256 -5.764 -1.692 1.00 0.00 C ATOM 204 CG PHE A 53 -7.600 -4.565 -1.017 1.00 0.00 C ATOM 205 CD1 PHE A 53 -7.450 -4.526 0.357 1.00 0.00 C ATOM 206 CD2 PHE A 53 -7.142 -3.504 -1.774 1.00 0.00 C ATOM 207 CE1 PHE A 53 -6.850 -3.440 0.961 1.00 0.00 C ATOM 208 CE2 PHE A 53 -6.545 -2.422 -1.169 1.00 0.00 C ATOM 209 CZ PHE A 53 -6.398 -2.389 0.198 1.00 0.00 C ATOM 0 H PHE A 53 -6.718 -6.745 -3.934 1.00 0.00 H new ATOM 0 HA PHE A 53 -6.594 -6.993 -0.959 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -8.650 -5.477 -2.667 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -9.099 -6.115 -1.098 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -7.804 -5.349 0.960 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -7.253 -3.524 -2.848 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -6.735 -3.415 2.035 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -6.191 -1.597 -1.769 1.00 0.00 H new ATOM 0 HZ PHE A 53 -5.929 -1.539 0.671 1.00 0.00 H new ATOM 219 N VAL A 54 -8.170 -8.909 -1.001 1.00 0.00 N ATOM 220 CA VAL A 54 -8.883 -10.212 -1.099 1.00 0.00 C ATOM 221 C VAL A 54 -10.351 -10.027 -0.722 1.00 0.00 C ATOM 222 O VAL A 54 -11.209 -10.766 -1.161 1.00 0.00 O ATOM 223 CB VAL A 54 -8.238 -11.190 -0.102 1.00 0.00 C ATOM 224 CG1 VAL A 54 -8.778 -12.598 -0.360 1.00 0.00 C ATOM 225 CG2 VAL A 54 -6.722 -11.189 -0.300 1.00 0.00 C ATOM 0 H VAL A 54 -7.887 -8.640 -0.059 1.00 0.00 H new ATOM 0 HA VAL A 54 -8.816 -10.594 -2.118 1.00 0.00 H new ATOM 0 HB VAL A 54 -8.474 -10.884 0.917 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -8.325 -13.296 0.344 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -9.860 -12.602 -0.229 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -8.535 -12.900 -1.379 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -6.262 -11.881 0.405 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -6.488 -11.500 -1.318 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -6.333 -10.185 -0.129 1.00 0.00 H new ATOM 235 N ARG A 55 -10.606 -9.025 0.097 1.00 0.00 N ATOM 236 CA ARG A 55 -12.012 -8.745 0.538 1.00 0.00 C ATOM 237 C ARG A 55 -12.589 -7.558 -0.239 1.00 0.00 C ATOM 238 O ARG A 55 -11.886 -6.898 -0.977 1.00 0.00 O ATOM 239 CB ARG A 55 -11.976 -8.392 2.046 1.00 0.00 C ATOM 240 CG ARG A 55 -13.375 -8.565 2.655 1.00 0.00 C ATOM 241 CD ARG A 55 -13.270 -8.473 4.180 1.00 0.00 C ATOM 242 NE ARG A 55 -12.818 -7.102 4.551 1.00 0.00 N ATOM 243 CZ ARG A 55 -12.749 -6.769 5.811 1.00 0.00 C ATOM 244 NH1 ARG A 55 -11.730 -7.175 6.516 1.00 0.00 N ATOM 245 NH2 ARG A 55 -13.703 -6.038 6.322 1.00 0.00 N ATOM 0 H ARG A 55 -9.901 -8.393 0.476 1.00 0.00 H new ATOM 0 HA ARG A 55 -12.637 -9.619 0.354 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -11.263 -9.035 2.562 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -11.635 -7.365 2.180 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -14.048 -7.795 2.277 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -13.796 -9.527 2.364 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -14.235 -8.688 4.638 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -12.566 -9.216 4.555 1.00 0.00 H new ATOM 0 HE ARG A 55 -12.565 -6.430 3.827 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -11.003 -7.743 6.081 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -11.660 -6.924 7.502 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -14.484 -5.738 5.738 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -13.667 -5.767 7.305 1.00 0.00 H new ATOM 259 N ASN A 56 -13.865 -7.311 -0.059 1.00 0.00 N ATOM 260 CA ASN A 56 -14.511 -6.170 -0.780 1.00 0.00 C ATOM 261 C ASN A 56 -14.434 -4.875 0.028 1.00 0.00 C ATOM 262 O ASN A 56 -13.800 -3.924 -0.384 1.00 0.00 O ATOM 263 CB ASN A 56 -15.989 -6.523 -0.996 1.00 0.00 C ATOM 264 CG ASN A 56 -16.641 -5.464 -1.888 1.00 0.00 C ATOM 265 OD1 ASN A 56 -16.193 -4.338 -1.961 1.00 0.00 O ATOM 266 ND2 ASN A 56 -17.699 -5.784 -2.580 1.00 0.00 N ATOM 0 H ASN A 56 -14.483 -7.846 0.551 1.00 0.00 H new ATOM 0 HA ASN A 56 -13.989 -6.012 -1.724 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -16.075 -7.506 -1.458 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -16.506 -6.575 -0.038 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -18.146 -5.090 -3.179 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -18.080 -6.729 -2.522 1.00 0.00 H new ATOM 273 N HIS A 57 -15.091 -4.861 1.164 1.00 0.00 N ATOM 274 CA HIS A 57 -15.072 -3.632 2.020 1.00 0.00 C ATOM 275 C HIS A 57 -13.690 -2.996 2.052 1.00 0.00 C ATOM 276 O HIS A 57 -13.560 -1.794 1.947 1.00 0.00 O ATOM 277 CB HIS A 57 -15.480 -4.030 3.460 1.00 0.00 C ATOM 278 CG HIS A 57 -16.511 -5.156 3.401 1.00 0.00 C ATOM 279 ND1 HIS A 57 -16.278 -6.352 3.670 1.00 0.00 N ATOM 280 CD2 HIS A 57 -17.849 -5.109 3.062 1.00 0.00 C ATOM 281 CE1 HIS A 57 -17.313 -7.070 3.539 1.00 0.00 C ATOM 282 NE2 HIS A 57 -18.375 -6.362 3.152 1.00 0.00 N ATOM 0 H HIS A 57 -15.635 -5.641 1.533 1.00 0.00 H new ATOM 0 HA HIS A 57 -15.769 -2.905 1.602 1.00 0.00 H new ATOM 0 HB2 HIS A 57 -14.604 -4.353 4.022 1.00 0.00 H new ATOM 0 HB3 HIS A 57 -15.895 -3.169 3.984 1.00 0.00 H new ATOM 0 HD2 HIS A 57 -18.391 -4.221 2.772 1.00 0.00 H new ATOM 0 HE1 HIS A 57 -17.333 -8.135 3.720 1.00 0.00 H new ATOM 0 HE2 HIS A 57 -19.329 -6.676 2.971 1.00 0.00 H new ATOM 290 N ASP A 58 -12.675 -3.804 2.200 1.00 0.00 N ATOM 291 CA ASP A 58 -11.310 -3.229 2.235 1.00 0.00 C ATOM 292 C ASP A 58 -11.130 -2.267 1.073 1.00 0.00 C ATOM 293 O ASP A 58 -10.598 -1.193 1.234 1.00 0.00 O ATOM 294 CB ASP A 58 -10.288 -4.368 2.110 1.00 0.00 C ATOM 295 CG ASP A 58 -10.455 -5.333 3.290 1.00 0.00 C ATOM 296 OD1 ASP A 58 -11.288 -5.028 4.129 1.00 0.00 O ATOM 297 OD2 ASP A 58 -9.739 -6.321 3.284 1.00 0.00 O ATOM 0 H ASP A 58 -12.733 -4.818 2.296 1.00 0.00 H new ATOM 0 HA ASP A 58 -11.162 -2.694 3.173 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -10.431 -4.899 1.169 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -9.276 -3.964 2.097 1.00 0.00 H new ATOM 302 N LEU A 59 -11.600 -2.675 -0.079 1.00 0.00 N ATOM 303 CA LEU A 59 -11.478 -1.809 -1.276 1.00 0.00 C ATOM 304 C LEU A 59 -12.222 -0.487 -1.042 1.00 0.00 C ATOM 305 O LEU A 59 -11.782 0.561 -1.465 1.00 0.00 O ATOM 306 CB LEU A 59 -12.117 -2.574 -2.475 1.00 0.00 C ATOM 307 CG LEU A 59 -11.400 -2.218 -3.802 1.00 0.00 C ATOM 308 CD1 LEU A 59 -11.528 -0.702 -4.067 1.00 0.00 C ATOM 309 CD2 LEU A 59 -9.889 -2.642 -3.739 1.00 0.00 C ATOM 0 H LEU A 59 -12.062 -3.571 -0.236 1.00 0.00 H new ATOM 0 HA LEU A 59 -10.432 -1.580 -1.480 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -12.056 -3.648 -2.301 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -13.175 -2.323 -2.550 1.00 0.00 H new ATOM 0 HG LEU A 59 -11.870 -2.762 -4.621 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -11.024 -0.452 -5.000 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -12.582 -0.433 -4.141 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -11.069 -0.149 -3.247 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -9.400 -2.385 -4.678 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -9.398 -2.118 -2.919 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -9.819 -3.717 -3.576 1.00 0.00 H new ATOM 321 N ILE A 60 -13.335 -0.567 -0.355 1.00 0.00 N ATOM 322 CA ILE A 60 -14.110 0.669 -0.087 1.00 0.00 C ATOM 323 C ILE A 60 -13.368 1.551 0.916 1.00 0.00 C ATOM 324 O ILE A 60 -13.151 2.722 0.678 1.00 0.00 O ATOM 325 CB ILE A 60 -15.502 0.277 0.481 1.00 0.00 C ATOM 326 CG1 ILE A 60 -16.406 -0.221 -0.648 1.00 0.00 C ATOM 327 CG2 ILE A 60 -16.174 1.525 1.109 1.00 0.00 C ATOM 328 CD1 ILE A 60 -15.703 -1.342 -1.417 1.00 0.00 C ATOM 0 H ILE A 60 -13.731 -1.427 0.025 1.00 0.00 H new ATOM 0 HA ILE A 60 -14.234 1.229 -1.014 1.00 0.00 H new ATOM 0 HB ILE A 60 -15.365 -0.505 1.228 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -17.349 -0.584 -0.238 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -16.647 0.600 -1.323 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -17.151 1.251 1.508 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -15.548 1.909 1.915 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -16.296 2.295 0.347 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -16.350 -1.694 -2.220 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -14.772 -0.965 -1.840 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -15.485 -2.167 -0.739 1.00 0.00 H new ATOM 340 N ARG A 61 -12.992 0.972 2.018 1.00 0.00 N ATOM 341 CA ARG A 61 -12.267 1.759 3.043 1.00 0.00 C ATOM 342 C ARG A 61 -10.843 2.056 2.578 1.00 0.00 C ATOM 343 O ARG A 61 -10.144 2.851 3.172 1.00 0.00 O ATOM 344 CB ARG A 61 -12.212 0.928 4.339 1.00 0.00 C ATOM 345 CG ARG A 61 -11.898 1.851 5.520 1.00 0.00 C ATOM 346 CD ARG A 61 -11.681 1.006 6.777 1.00 0.00 C ATOM 347 NE ARG A 61 -11.781 1.888 7.971 1.00 0.00 N ATOM 348 CZ ARG A 61 -12.945 2.365 8.315 1.00 0.00 C ATOM 349 NH1 ARG A 61 -13.848 1.547 8.781 1.00 0.00 N ATOM 350 NH2 ARG A 61 -13.168 3.642 8.176 1.00 0.00 N ATOM 0 H ARG A 61 -13.155 -0.008 2.251 1.00 0.00 H new ATOM 0 HA ARG A 61 -12.784 2.704 3.210 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -13.164 0.422 4.501 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -11.450 0.153 4.256 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -11.008 2.443 5.307 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -12.717 2.553 5.676 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -12.426 0.212 6.831 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -10.704 0.525 6.744 1.00 0.00 H new ATOM 0 HE ARG A 61 -10.949 2.117 8.514 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -13.638 0.553 8.871 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -14.764 1.901 9.055 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -12.438 4.250 7.804 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -14.072 4.033 8.440 1.00 0.00 H new ATOM 364 N HIS A 62 -10.446 1.410 1.514 1.00 0.00 N ATOM 365 CA HIS A 62 -9.074 1.626 0.979 1.00 0.00 C ATOM 366 C HIS A 62 -9.032 2.836 0.030 1.00 0.00 C ATOM 367 O HIS A 62 -8.075 3.582 0.013 1.00 0.00 O ATOM 368 CB HIS A 62 -8.684 0.359 0.195 1.00 0.00 C ATOM 369 CG HIS A 62 -7.523 0.643 -0.755 1.00 0.00 C ATOM 370 ND1 HIS A 62 -6.311 0.561 -0.464 1.00 0.00 N ATOM 371 CD2 HIS A 62 -7.566 1.067 -2.061 1.00 0.00 C ATOM 372 CE1 HIS A 62 -5.577 0.892 -1.444 1.00 0.00 C ATOM 373 NE2 HIS A 62 -6.292 1.235 -2.517 1.00 0.00 N ATOM 0 H HIS A 62 -11.014 0.742 0.993 1.00 0.00 H new ATOM 0 HA HIS A 62 -8.386 1.820 1.802 1.00 0.00 H new ATOM 0 HB2 HIS A 62 -8.405 -0.433 0.890 1.00 0.00 H new ATOM 0 HB3 HIS A 62 -9.543 -0.002 -0.371 1.00 0.00 H new ATOM 0 HD1 HIS A 62 -5.957 0.266 0.446 1.00 0.00 H new ATOM 0 HD2 HIS A 62 -8.465 1.240 -2.635 1.00 0.00 H new ATOM 0 HE1 HIS A 62 -4.497 0.896 -1.413 1.00 0.00 H new ATOM 381 N LYS A 63 -10.069 2.998 -0.744 1.00 0.00 N ATOM 382 CA LYS A 63 -10.099 4.141 -1.690 1.00 0.00 C ATOM 383 C LYS A 63 -10.064 5.486 -0.962 1.00 0.00 C ATOM 384 O LYS A 63 -9.187 6.293 -1.199 1.00 0.00 O ATOM 385 CB LYS A 63 -11.384 4.023 -2.521 1.00 0.00 C ATOM 386 CG LYS A 63 -11.570 5.281 -3.378 1.00 0.00 C ATOM 387 CD LYS A 63 -12.636 5.005 -4.442 1.00 0.00 C ATOM 388 CE LYS A 63 -12.950 6.304 -5.188 1.00 0.00 C ATOM 389 NZ LYS A 63 -11.787 6.726 -6.017 1.00 0.00 N ATOM 0 H LYS A 63 -10.889 2.392 -0.761 1.00 0.00 H new ATOM 0 HA LYS A 63 -9.215 4.105 -2.327 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -11.334 3.141 -3.160 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -12.242 3.891 -1.862 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -11.871 6.122 -2.753 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -10.628 5.557 -3.851 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -12.282 4.247 -5.141 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -13.539 4.612 -3.976 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -13.824 6.163 -5.823 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -13.198 7.089 -4.474 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -12.067 7.518 -6.630 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -11.009 7.027 -5.396 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -11.472 5.928 -6.605 1.00 0.00 H new ATOM 403 N LYS A 64 -11.007 5.708 -0.095 1.00 0.00 N ATOM 404 CA LYS A 64 -11.017 7.000 0.639 1.00 0.00 C ATOM 405 C LYS A 64 -9.844 7.078 1.606 1.00 0.00 C ATOM 406 O LYS A 64 -9.743 8.008 2.384 1.00 0.00 O ATOM 407 CB LYS A 64 -12.333 7.101 1.432 1.00 0.00 C ATOM 408 CG LYS A 64 -13.466 7.497 0.469 1.00 0.00 C ATOM 409 CD LYS A 64 -14.778 7.721 1.261 1.00 0.00 C ATOM 410 CE LYS A 64 -15.513 6.384 1.440 1.00 0.00 C ATOM 411 NZ LYS A 64 -16.220 6.006 0.185 1.00 0.00 N ATOM 0 H LYS A 64 -11.762 5.062 0.136 1.00 0.00 H new ATOM 0 HA LYS A 64 -10.933 7.819 -0.075 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -12.560 6.148 1.909 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -12.238 7.841 2.227 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -13.196 8.406 -0.069 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -13.610 6.716 -0.277 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -14.556 8.157 2.235 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -15.416 8.429 0.733 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -14.801 5.605 1.712 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -16.229 6.462 2.258 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -16.845 5.196 0.369 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -16.786 6.811 -0.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -15.523 5.747 -0.542 1.00 0.00 H new