USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=7 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 170:sc= -1.33! USER MOD Set 1.2: A 49 CYS SG : rot 162:sc= -2.25 USER MOD Set 1.3: A 62 HIS : no HD1:sc= -4.39! X(o=-8!,f=-8.4) USER MOD Set 2.1: A 42 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 56 ASN : amide:sc= -0.419 K(o=-0.42,f=-3.4!) USER MOD Single : A 43 SER OG : rot 40:sc= 1.07 USER MOD Single : A 46 HIS : no HD1:sc= -1.85 X(o=-1.9,f=-2.2!) USER MOD Single : A 51 LYS NZ :NH3+ -136:sc= 0 (180deg=-0.0386) USER MOD Single : A 57 HIS :FLIP no HD1:sc= -2.25 F(o=-4.3!,f=-2.2) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 LYS NZ :NH3+ 155:sc= -1.47! (180deg=-2.15) USER MOD ----------------------------------------------------------------- ATOM 53 N TYR A 42 -10.809 -7.775 -6.191 1.00 0.00 N ATOM 54 CA TYR A 42 -10.874 -6.402 -5.541 1.00 0.00 C ATOM 55 C TYR A 42 -9.575 -5.626 -5.662 1.00 0.00 C ATOM 56 O TYR A 42 -8.837 -5.467 -4.709 1.00 0.00 O ATOM 57 CB TYR A 42 -11.276 -6.530 -4.039 1.00 0.00 C ATOM 58 CG TYR A 42 -12.796 -6.711 -3.945 1.00 0.00 C ATOM 59 CD1 TYR A 42 -13.625 -5.609 -4.001 1.00 0.00 C ATOM 60 CD2 TYR A 42 -13.357 -7.962 -3.804 1.00 0.00 C ATOM 61 CE1 TYR A 42 -14.991 -5.752 -3.917 1.00 0.00 C ATOM 62 CE2 TYR A 42 -14.728 -8.107 -3.719 1.00 0.00 C ATOM 63 CZ TYR A 42 -15.556 -7.001 -3.774 1.00 0.00 C ATOM 64 OH TYR A 42 -16.927 -7.146 -3.692 1.00 0.00 O ATOM 0 HA TYR A 42 -11.635 -5.839 -6.082 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -10.766 -7.379 -3.584 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -10.968 -5.641 -3.489 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -13.197 -4.624 -4.112 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -12.721 -8.834 -3.760 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -15.625 -4.879 -3.963 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -15.157 -9.092 -3.609 1.00 0.00 H new ATOM 0 HH TYR A 42 -17.150 -8.095 -3.595 1.00 0.00 H new ATOM 74 N SER A 43 -9.328 -5.161 -6.861 1.00 0.00 N ATOM 75 CA SER A 43 -8.084 -4.372 -7.137 1.00 0.00 C ATOM 76 C SER A 43 -8.426 -2.981 -7.669 1.00 0.00 C ATOM 77 O SER A 43 -8.918 -2.836 -8.770 1.00 0.00 O ATOM 78 CB SER A 43 -7.283 -5.116 -8.208 1.00 0.00 C ATOM 79 OG SER A 43 -8.219 -5.324 -9.259 1.00 0.00 O ATOM 0 H SER A 43 -9.938 -5.294 -7.667 1.00 0.00 H new ATOM 0 HA SER A 43 -7.516 -4.263 -6.213 1.00 0.00 H new ATOM 0 HB2 SER A 43 -6.428 -4.530 -8.546 1.00 0.00 H new ATOM 0 HB3 SER A 43 -6.892 -6.060 -7.829 1.00 0.00 H new ATOM 0 HG SER A 43 -8.776 -4.524 -9.364 1.00 0.00 H new ATOM 85 N CYS A 44 -8.149 -1.982 -6.874 1.00 0.00 N ATOM 86 CA CYS A 44 -8.448 -0.587 -7.309 1.00 0.00 C ATOM 87 C CYS A 44 -7.533 -0.166 -8.452 1.00 0.00 C ATOM 88 O CYS A 44 -6.618 -0.876 -8.818 1.00 0.00 O ATOM 89 CB CYS A 44 -8.215 0.347 -6.108 1.00 0.00 C ATOM 90 SG CYS A 44 -7.623 2.012 -6.459 1.00 0.00 S ATOM 0 H CYS A 44 -7.731 -2.071 -5.948 1.00 0.00 H new ATOM 0 HA CYS A 44 -9.479 -0.531 -7.657 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -9.153 0.431 -5.559 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -7.498 -0.133 -5.442 1.00 0.00 H new ATOM 0 HG CYS A 44 -7.682 2.731 -5.377 1.00 0.00 H new ATOM 95 N ASP A 45 -7.808 0.990 -9.003 1.00 0.00 N ATOM 96 CA ASP A 45 -6.966 1.500 -10.141 1.00 0.00 C ATOM 97 C ASP A 45 -6.683 2.999 -10.015 1.00 0.00 C ATOM 98 O ASP A 45 -7.052 3.767 -10.881 1.00 0.00 O ATOM 99 CB ASP A 45 -7.744 1.273 -11.448 1.00 0.00 C ATOM 100 CG ASP A 45 -9.131 1.911 -11.330 1.00 0.00 C ATOM 101 OD1 ASP A 45 -9.292 2.687 -10.402 1.00 0.00 O ATOM 102 OD2 ASP A 45 -9.952 1.586 -12.174 1.00 0.00 O ATOM 0 H ASP A 45 -8.573 1.603 -8.720 1.00 0.00 H new ATOM 0 HA ASP A 45 -6.015 0.968 -10.129 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -7.202 1.708 -12.288 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -7.838 0.206 -11.648 1.00 0.00 H new ATOM 107 N HIS A 46 -6.026 3.395 -8.936 1.00 0.00 N ATOM 108 CA HIS A 46 -5.709 4.848 -8.742 1.00 0.00 C ATOM 109 C HIS A 46 -4.174 5.076 -8.923 1.00 0.00 C ATOM 110 O HIS A 46 -3.389 4.269 -8.474 1.00 0.00 O ATOM 111 CB HIS A 46 -6.111 5.199 -7.297 1.00 0.00 C ATOM 112 CG HIS A 46 -5.759 6.651 -6.988 1.00 0.00 C ATOM 113 ND1 HIS A 46 -6.464 7.640 -7.282 1.00 0.00 N ATOM 114 CD2 HIS A 46 -4.659 7.164 -6.336 1.00 0.00 C ATOM 115 CE1 HIS A 46 -5.933 8.722 -6.890 1.00 0.00 C ATOM 116 NE2 HIS A 46 -4.769 8.519 -6.272 1.00 0.00 N ATOM 0 H HIS A 46 -5.702 2.777 -8.192 1.00 0.00 H new ATOM 0 HA HIS A 46 -6.241 5.468 -9.464 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -7.181 5.040 -7.161 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -5.599 4.537 -6.599 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -3.840 6.583 -5.939 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -6.373 9.697 -7.039 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -4.130 9.199 -5.860 1.00 0.00 H new ATOM 124 N PRO A 47 -3.761 6.175 -9.584 1.00 0.00 N ATOM 125 CA PRO A 47 -2.327 6.436 -9.784 1.00 0.00 C ATOM 126 C PRO A 47 -1.537 6.373 -8.461 1.00 0.00 C ATOM 127 O PRO A 47 -2.011 6.798 -7.427 1.00 0.00 O ATOM 128 CB PRO A 47 -2.260 7.872 -10.402 1.00 0.00 C ATOM 129 CG PRO A 47 -3.739 8.343 -10.635 1.00 0.00 C ATOM 130 CD PRO A 47 -4.666 7.200 -10.150 1.00 0.00 C ATOM 0 HA PRO A 47 -1.875 5.683 -10.429 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -1.739 8.556 -9.732 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -1.706 7.862 -11.341 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -3.941 9.262 -10.085 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -3.913 8.558 -11.689 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -5.372 7.558 -9.401 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -5.253 6.794 -10.974 1.00 0.00 H new ATOM 138 N GLY A 48 -0.338 5.841 -8.539 1.00 0.00 N ATOM 139 CA GLY A 48 0.512 5.733 -7.310 1.00 0.00 C ATOM 140 C GLY A 48 -0.223 4.968 -6.205 1.00 0.00 C ATOM 141 O GLY A 48 -0.251 5.397 -5.068 1.00 0.00 O ATOM 0 H GLY A 48 0.085 5.480 -9.394 1.00 0.00 H new ATOM 0 HA2 GLY A 48 1.445 5.224 -7.552 1.00 0.00 H new ATOM 0 HA3 GLY A 48 0.775 6.730 -6.955 1.00 0.00 H new ATOM 145 N CYS A 49 -0.799 3.841 -6.565 1.00 0.00 N ATOM 146 CA CYS A 49 -1.545 3.019 -5.561 1.00 0.00 C ATOM 147 C CYS A 49 -0.864 1.668 -5.297 1.00 0.00 C ATOM 148 O CYS A 49 0.005 1.248 -6.036 1.00 0.00 O ATOM 149 CB CYS A 49 -2.927 2.764 -6.146 1.00 0.00 C ATOM 150 SG CYS A 49 -3.959 1.572 -5.310 1.00 0.00 S ATOM 0 H CYS A 49 -0.783 3.458 -7.510 1.00 0.00 H new ATOM 0 HA CYS A 49 -1.581 3.554 -4.612 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -3.462 3.713 -6.175 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -2.802 2.437 -7.178 1.00 0.00 H new ATOM 0 HG CYS A 49 -5.195 1.735 -5.678 1.00 0.00 H new ATOM 155 N ASP A 50 -1.287 1.017 -4.226 1.00 0.00 N ATOM 156 CA ASP A 50 -0.695 -0.324 -3.858 1.00 0.00 C ATOM 157 C ASP A 50 -1.798 -1.330 -3.485 1.00 0.00 C ATOM 158 O ASP A 50 -1.590 -2.225 -2.690 1.00 0.00 O ATOM 159 CB ASP A 50 0.217 -0.121 -2.633 1.00 0.00 C ATOM 160 CG ASP A 50 0.895 -1.448 -2.276 1.00 0.00 C ATOM 161 OD1 ASP A 50 1.879 -1.747 -2.931 1.00 0.00 O ATOM 162 OD2 ASP A 50 0.390 -2.086 -1.365 1.00 0.00 O ATOM 0 H ASP A 50 -2.013 1.354 -3.594 1.00 0.00 H new ATOM 0 HA ASP A 50 -0.140 -0.716 -4.710 1.00 0.00 H new ATOM 0 HB2 ASP A 50 0.969 0.638 -2.848 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -0.367 0.240 -1.787 1.00 0.00 H new ATOM 167 N LYS A 51 -2.944 -1.150 -4.076 1.00 0.00 N ATOM 168 CA LYS A 51 -4.103 -2.060 -3.797 1.00 0.00 C ATOM 169 C LYS A 51 -3.797 -3.536 -4.020 1.00 0.00 C ATOM 170 O LYS A 51 -2.661 -3.934 -4.149 1.00 0.00 O ATOM 171 CB LYS A 51 -5.263 -1.656 -4.735 1.00 0.00 C ATOM 172 CG LYS A 51 -5.014 -2.150 -6.161 1.00 0.00 C ATOM 173 CD LYS A 51 -3.587 -1.791 -6.609 1.00 0.00 C ATOM 174 CE LYS A 51 -3.460 -2.011 -8.108 1.00 0.00 C ATOM 175 NZ LYS A 51 -3.528 -3.464 -8.433 1.00 0.00 N ATOM 0 H LYS A 51 -3.135 -0.406 -4.748 1.00 0.00 H new ATOM 0 HA LYS A 51 -4.353 -1.947 -2.742 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -6.199 -2.071 -4.361 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -5.373 -0.572 -4.736 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -5.157 -3.230 -6.209 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -5.739 -1.702 -6.840 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -3.367 -0.752 -6.362 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -2.861 -2.406 -6.077 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -4.257 -1.479 -8.628 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -2.516 -1.597 -8.463 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -2.792 -3.699 -9.130 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -3.376 -4.021 -7.568 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -4.463 -3.688 -8.829 1.00 0.00 H new ATOM 189 N ALA A 52 -4.886 -4.276 -4.055 1.00 0.00 N ATOM 190 CA ALA A 52 -4.892 -5.786 -4.263 1.00 0.00 C ATOM 191 C ALA A 52 -5.593 -6.405 -3.076 1.00 0.00 C ATOM 192 O ALA A 52 -5.065 -6.395 -1.983 1.00 0.00 O ATOM 193 CB ALA A 52 -3.464 -6.359 -4.354 1.00 0.00 C ATOM 0 H ALA A 52 -5.821 -3.883 -3.943 1.00 0.00 H new ATOM 0 HA ALA A 52 -5.399 -6.013 -5.201 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -3.514 -7.438 -4.502 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -2.941 -5.901 -5.194 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -2.926 -6.144 -3.431 1.00 0.00 H new ATOM 199 N PHE A 53 -6.776 -6.958 -3.294 1.00 0.00 N ATOM 200 CA PHE A 53 -7.506 -7.571 -2.142 1.00 0.00 C ATOM 201 C PHE A 53 -8.315 -8.804 -2.506 1.00 0.00 C ATOM 202 O PHE A 53 -8.372 -9.218 -3.647 1.00 0.00 O ATOM 203 CB PHE A 53 -8.486 -6.511 -1.676 1.00 0.00 C ATOM 204 CG PHE A 53 -7.711 -5.235 -1.323 1.00 0.00 C ATOM 205 CD1 PHE A 53 -6.729 -5.248 -0.345 1.00 0.00 C ATOM 206 CD2 PHE A 53 -7.927 -4.065 -2.042 1.00 0.00 C ATOM 207 CE1 PHE A 53 -5.976 -4.118 -0.105 1.00 0.00 C ATOM 208 CE2 PHE A 53 -7.174 -2.946 -1.794 1.00 0.00 C ATOM 209 CZ PHE A 53 -6.200 -2.971 -0.832 1.00 0.00 C ATOM 0 H PHE A 53 -7.249 -7.007 -4.196 1.00 0.00 H new ATOM 0 HA PHE A 53 -6.775 -7.886 -1.397 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -9.216 -6.304 -2.458 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -9.041 -6.867 -0.808 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -6.553 -6.145 0.230 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -8.694 -4.037 -2.802 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -5.209 -4.133 0.655 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -7.350 -2.043 -2.359 1.00 0.00 H new ATOM 0 HZ PHE A 53 -5.606 -2.089 -0.643 1.00 0.00 H new ATOM 219 N VAL A 54 -8.949 -9.360 -1.483 1.00 0.00 N ATOM 220 CA VAL A 54 -9.789 -10.578 -1.669 1.00 0.00 C ATOM 221 C VAL A 54 -11.238 -10.284 -1.272 1.00 0.00 C ATOM 222 O VAL A 54 -12.161 -10.648 -1.973 1.00 0.00 O ATOM 223 CB VAL A 54 -9.246 -11.691 -0.749 1.00 0.00 C ATOM 224 CG1 VAL A 54 -10.092 -12.964 -0.937 1.00 0.00 C ATOM 225 CG2 VAL A 54 -7.787 -11.989 -1.121 1.00 0.00 C ATOM 0 H VAL A 54 -8.912 -9.010 -0.526 1.00 0.00 H new ATOM 0 HA VAL A 54 -9.756 -10.884 -2.715 1.00 0.00 H new ATOM 0 HB VAL A 54 -9.299 -11.367 0.290 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -9.711 -13.753 -0.288 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -11.130 -12.752 -0.680 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -10.034 -13.289 -1.976 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -7.400 -12.775 -0.473 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -7.736 -12.317 -2.159 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -7.188 -11.087 -0.995 1.00 0.00 H new ATOM 235 N ARG A 55 -11.410 -9.624 -0.141 1.00 0.00 N ATOM 236 CA ARG A 55 -12.794 -9.294 0.324 1.00 0.00 C ATOM 237 C ARG A 55 -13.276 -7.985 -0.314 1.00 0.00 C ATOM 238 O ARG A 55 -12.732 -7.546 -1.305 1.00 0.00 O ATOM 239 CB ARG A 55 -12.779 -9.127 1.865 1.00 0.00 C ATOM 240 CG ARG A 55 -12.214 -10.405 2.530 1.00 0.00 C ATOM 241 CD ARG A 55 -13.333 -11.449 2.679 1.00 0.00 C ATOM 242 NE ARG A 55 -12.769 -12.681 3.305 1.00 0.00 N ATOM 243 CZ ARG A 55 -11.957 -13.437 2.617 1.00 0.00 C ATOM 244 NH1 ARG A 55 -12.396 -14.012 1.532 1.00 0.00 N ATOM 245 NH2 ARG A 55 -10.732 -13.597 3.041 1.00 0.00 N ATOM 0 H ARG A 55 -10.657 -9.306 0.469 1.00 0.00 H new ATOM 0 HA ARG A 55 -13.468 -10.099 0.033 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -12.171 -8.265 2.140 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -13.788 -8.934 2.228 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -11.402 -10.812 1.927 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -11.796 -10.164 3.507 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -14.140 -11.050 3.294 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -13.761 -11.684 1.704 1.00 0.00 H new ATOM 0 HE ARG A 55 -13.016 -12.930 4.263 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -13.360 -13.868 1.233 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -11.775 -14.606 0.983 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -10.424 -13.135 3.897 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -10.083 -14.184 2.517 1.00 0.00 H new ATOM 259 N ASN A 56 -14.291 -7.376 0.279 1.00 0.00 N ATOM 260 CA ASN A 56 -14.827 -6.082 -0.288 1.00 0.00 C ATOM 261 C ASN A 56 -14.426 -4.878 0.552 1.00 0.00 C ATOM 262 O ASN A 56 -13.735 -3.998 0.079 1.00 0.00 O ATOM 263 CB ASN A 56 -16.363 -6.165 -0.298 1.00 0.00 C ATOM 264 CG ASN A 56 -16.922 -5.052 -1.184 1.00 0.00 C ATOM 265 OD1 ASN A 56 -16.197 -4.199 -1.661 1.00 0.00 O ATOM 266 ND2 ASN A 56 -18.203 -5.019 -1.428 1.00 0.00 N ATOM 0 H ASN A 56 -14.764 -7.713 1.117 1.00 0.00 H new ATOM 0 HA ASN A 56 -14.414 -5.953 -1.288 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -16.684 -7.138 -0.670 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -16.751 -6.068 0.716 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -18.591 -4.281 -2.016 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -18.816 -5.731 -1.031 1.00 0.00 H new ATOM 273 N HIS A 57 -14.884 -4.851 1.780 1.00 0.00 N ATOM 274 CA HIS A 57 -14.544 -3.707 2.679 1.00 0.00 C ATOM 275 C HIS A 57 -13.115 -3.216 2.458 1.00 0.00 C ATOM 276 O HIS A 57 -12.841 -2.040 2.572 1.00 0.00 O ATOM 277 CB HIS A 57 -14.709 -4.178 4.141 1.00 0.00 C ATOM 278 CG HIS A 57 -13.561 -5.117 4.513 1.00 0.00 C ATOM 279 ND1 HIS A 57 -12.234 -4.828 4.735 1.00 0.00 N flip ATOM 280 CD2 HIS A 57 -13.666 -6.351 4.673 1.00 0.00 C flip ATOM 281 CE1 HIS A 57 -11.569 -5.977 5.039 1.00 0.00 C flip ATOM 282 NE2 HIS A 57 -12.551 -6.877 4.973 1.00 0.00 N flip ATOM 0 H HIS A 57 -15.476 -5.569 2.196 1.00 0.00 H new ATOM 0 HA HIS A 57 -15.212 -2.875 2.457 1.00 0.00 H new ATOM 0 HB2 HIS A 57 -14.720 -3.318 4.811 1.00 0.00 H new ATOM 0 HB3 HIS A 57 -15.664 -4.689 4.263 1.00 0.00 H new ATOM 0 HD2 HIS A 57 -14.590 -6.901 4.569 1.00 0.00 H new ATOM 0 HE1 HIS A 57 -10.524 -6.121 5.272 1.00 0.00 H new ATOM 0 HE2 HIS A 57 -12.421 -7.874 5.144 1.00 0.00 H new ATOM 290 N ASP A 58 -12.228 -4.122 2.142 1.00 0.00 N ATOM 291 CA ASP A 58 -10.826 -3.699 1.912 1.00 0.00 C ATOM 292 C ASP A 58 -10.808 -2.555 0.900 1.00 0.00 C ATOM 293 O ASP A 58 -10.195 -1.536 1.124 1.00 0.00 O ATOM 294 CB ASP A 58 -10.017 -4.907 1.361 1.00 0.00 C ATOM 295 CG ASP A 58 -10.949 -5.859 0.604 1.00 0.00 C ATOM 296 OD1 ASP A 58 -11.805 -5.346 -0.091 1.00 0.00 O ATOM 297 OD2 ASP A 58 -10.743 -7.049 0.761 1.00 0.00 O ATOM 0 H ASP A 58 -12.414 -5.119 2.036 1.00 0.00 H new ATOM 0 HA ASP A 58 -10.378 -3.359 2.846 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -9.227 -4.554 0.698 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -9.532 -5.435 2.182 1.00 0.00 H new ATOM 302 N LEU A 59 -11.498 -2.758 -0.189 1.00 0.00 N ATOM 303 CA LEU A 59 -11.553 -1.713 -1.237 1.00 0.00 C ATOM 304 C LEU A 59 -12.030 -0.406 -0.619 1.00 0.00 C ATOM 305 O LEU A 59 -11.558 0.645 -0.960 1.00 0.00 O ATOM 306 CB LEU A 59 -12.572 -2.202 -2.307 1.00 0.00 C ATOM 307 CG LEU A 59 -12.199 -1.687 -3.715 1.00 0.00 C ATOM 308 CD1 LEU A 59 -12.087 -0.152 -3.688 1.00 0.00 C ATOM 309 CD2 LEU A 59 -10.856 -2.318 -4.192 1.00 0.00 C ATOM 0 H LEU A 59 -12.026 -3.606 -0.394 1.00 0.00 H new ATOM 0 HA LEU A 59 -10.574 -1.543 -1.685 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -12.602 -3.292 -2.312 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -13.572 -1.857 -2.044 1.00 0.00 H new ATOM 0 HG LEU A 59 -12.980 -1.979 -4.417 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -11.824 0.211 -4.681 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -13.042 0.277 -3.386 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -11.315 0.144 -2.977 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -10.610 -1.943 -5.186 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -10.061 -2.050 -3.496 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -10.956 -3.403 -4.228 1.00 0.00 H new ATOM 321 N ILE A 60 -12.963 -0.502 0.287 1.00 0.00 N ATOM 322 CA ILE A 60 -13.469 0.734 0.927 1.00 0.00 C ATOM 323 C ILE A 60 -12.392 1.342 1.810 1.00 0.00 C ATOM 324 O ILE A 60 -12.034 2.492 1.664 1.00 0.00 O ATOM 325 CB ILE A 60 -14.675 0.388 1.809 1.00 0.00 C ATOM 326 CG1 ILE A 60 -15.670 -0.470 1.029 1.00 0.00 C ATOM 327 CG2 ILE A 60 -15.370 1.701 2.224 1.00 0.00 C ATOM 328 CD1 ILE A 60 -16.844 -0.870 1.947 1.00 0.00 C ATOM 0 H ILE A 60 -13.389 -1.372 0.606 1.00 0.00 H new ATOM 0 HA ILE A 60 -13.753 1.443 0.149 1.00 0.00 H new ATOM 0 HB ILE A 60 -14.337 -0.165 2.685 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -16.042 0.082 0.166 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -15.174 -1.362 0.647 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -16.231 1.474 2.853 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -14.669 2.324 2.780 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -15.702 2.234 1.333 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -17.551 -1.482 1.387 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -16.465 -1.439 2.796 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -17.346 0.028 2.307 1.00 0.00 H new ATOM 340 N ARG A 61 -11.896 0.557 2.714 1.00 0.00 N ATOM 341 CA ARG A 61 -10.844 1.064 3.616 1.00 0.00 C ATOM 342 C ARG A 61 -9.596 1.414 2.819 1.00 0.00 C ATOM 343 O ARG A 61 -8.725 2.116 3.294 1.00 0.00 O ATOM 344 CB ARG A 61 -10.506 -0.038 4.635 1.00 0.00 C ATOM 345 CG ARG A 61 -9.557 0.528 5.694 1.00 0.00 C ATOM 346 CD ARG A 61 -9.513 -0.426 6.892 1.00 0.00 C ATOM 347 NE ARG A 61 -9.556 -1.832 6.395 1.00 0.00 N ATOM 348 CZ ARG A 61 -8.464 -2.387 5.947 1.00 0.00 C ATOM 349 NH1 ARG A 61 -7.843 -1.835 4.940 1.00 0.00 N ATOM 350 NH2 ARG A 61 -8.030 -3.475 6.520 1.00 0.00 N ATOM 0 H ARG A 61 -12.174 -0.412 2.866 1.00 0.00 H new ATOM 0 HA ARG A 61 -11.197 1.960 4.126 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -11.417 -0.406 5.106 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -10.043 -0.886 4.131 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -8.558 0.652 5.276 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -9.894 1.515 6.012 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -8.606 -0.260 7.473 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -10.356 -0.235 7.556 1.00 0.00 H new ATOM 0 HE ARG A 61 -10.432 -2.355 6.405 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -8.213 -0.984 4.517 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -6.988 -2.255 4.576 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -8.543 -3.878 7.305 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -7.178 -3.923 6.184 1.00 0.00 H new ATOM 364 N HIS A 62 -9.533 0.914 1.607 1.00 0.00 N ATOM 365 CA HIS A 62 -8.354 1.198 0.747 1.00 0.00 C ATOM 366 C HIS A 62 -8.597 2.468 -0.098 1.00 0.00 C ATOM 367 O HIS A 62 -7.723 3.298 -0.238 1.00 0.00 O ATOM 368 CB HIS A 62 -8.134 -0.025 -0.181 1.00 0.00 C ATOM 369 CG HIS A 62 -7.258 0.373 -1.364 1.00 0.00 C ATOM 370 ND1 HIS A 62 -6.038 0.120 -1.477 1.00 0.00 N ATOM 371 CD2 HIS A 62 -7.584 1.138 -2.451 1.00 0.00 C ATOM 372 CE1 HIS A 62 -5.554 0.651 -2.517 1.00 0.00 C ATOM 373 NE2 HIS A 62 -6.465 1.338 -3.192 1.00 0.00 N ATOM 0 H HIS A 62 -10.248 0.324 1.183 1.00 0.00 H new ATOM 0 HA HIS A 62 -7.473 1.370 1.365 1.00 0.00 H new ATOM 0 HB2 HIS A 62 -7.663 -0.835 0.376 1.00 0.00 H new ATOM 0 HB3 HIS A 62 -9.094 -0.400 -0.537 1.00 0.00 H new ATOM 0 HD2 HIS A 62 -8.568 1.519 -2.681 1.00 0.00 H new ATOM 0 HE1 HIS A 62 -4.522 0.556 -2.820 1.00 0.00 H new ATOM 0 HE2 HIS A 62 -6.353 1.879 -4.050 1.00 0.00 H new ATOM 381 N LYS A 63 -9.784 2.583 -0.641 1.00 0.00 N ATOM 382 CA LYS A 63 -10.105 3.775 -1.473 1.00 0.00 C ATOM 383 C LYS A 63 -10.202 5.037 -0.608 1.00 0.00 C ATOM 384 O LYS A 63 -9.870 6.122 -1.045 1.00 0.00 O ATOM 385 CB LYS A 63 -11.474 3.509 -2.200 1.00 0.00 C ATOM 386 CG LYS A 63 -12.665 3.951 -1.329 1.00 0.00 C ATOM 387 CD LYS A 63 -13.968 3.426 -1.952 1.00 0.00 C ATOM 388 CE LYS A 63 -14.112 3.969 -3.383 1.00 0.00 C ATOM 389 NZ LYS A 63 -15.546 3.976 -3.796 1.00 0.00 N ATOM 0 H LYS A 63 -10.539 1.904 -0.543 1.00 0.00 H new ATOM 0 HA LYS A 63 -9.312 3.937 -2.203 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -11.495 4.046 -3.148 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -11.565 2.448 -2.433 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -12.552 3.567 -0.315 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -12.695 5.038 -1.257 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -13.963 2.336 -1.965 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -14.821 3.734 -1.348 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -13.706 4.979 -3.438 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -13.532 3.355 -4.072 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -15.626 4.345 -4.765 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -15.922 3.007 -3.763 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -16.091 4.581 -3.149 1.00 0.00 H new ATOM 403 N LYS A 64 -10.659 4.868 0.603 1.00 0.00 N ATOM 404 CA LYS A 64 -10.786 6.037 1.509 1.00 0.00 C ATOM 405 C LYS A 64 -9.442 6.735 1.697 1.00 0.00 C ATOM 406 O LYS A 64 -9.375 7.819 2.238 1.00 0.00 O ATOM 407 CB LYS A 64 -11.274 5.536 2.877 1.00 0.00 C ATOM 408 CG LYS A 64 -11.605 6.739 3.767 1.00 0.00 C ATOM 409 CD LYS A 64 -12.417 6.266 4.976 1.00 0.00 C ATOM 410 CE LYS A 64 -11.641 5.172 5.707 1.00 0.00 C ATOM 411 NZ LYS A 64 -10.194 5.519 5.772 1.00 0.00 N ATOM 0 H LYS A 64 -10.948 3.974 1.000 1.00 0.00 H new ATOM 0 HA LYS A 64 -11.488 6.747 1.072 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -12.155 4.907 2.754 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -10.507 4.921 3.347 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -10.687 7.224 4.098 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -12.171 7.479 3.202 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -12.611 7.102 5.648 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -13.386 5.886 4.652 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -12.037 5.047 6.715 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -11.771 4.220 5.193 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -9.758 5.040 6.586 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -9.724 5.211 4.897 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -10.088 6.548 5.879 1.00 0.00 H new