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 177:sc= 0.452 USER MOD Set 1.2: A 49 CYS SG : rot -140:sc= 0.362 USER MOD Set 1.3: A 62 HIS : no HE2:sc= -1.79 X(o=-0.98,f=-0.98) USER MOD Set 2.1: A 42 TYR OH : rot -125:sc= 0.00213 USER MOD Set 2.2: A 56 ASN : amide:sc= -1.28 K(o=-1.3,f=-4.3!) USER MOD Single : A 43 SER OG : rot 84:sc= 0.872 USER MOD Single : A 46 HIS : no HD1:sc= -1.3 K(o=-1.3,f=-2.4!) USER MOD Single : A 51 LYS NZ :NH3+ -161:sc= -0.0331 (180deg=-0.323) USER MOD Single : A 57 HIS : no HD1:sc= -0.354 X(o=-0.35,f=-0.35) USER MOD Single : A 63 LYS NZ :NH3+ -163:sc= -0.23 (180deg=-0.738) USER MOD Single : A 64 LYS NZ :NH3+ -166:sc= 0 (180deg=-0.209) USER MOD ----------------------------------------------------------------- ATOM 53 N TYR A 42 -11.281 -7.832 -6.180 1.00 0.00 N ATOM 54 CA TYR A 42 -11.021 -6.415 -6.299 1.00 0.00 C ATOM 55 C TYR A 42 -9.554 -6.185 -6.523 1.00 0.00 C ATOM 56 O TYR A 42 -8.776 -7.089 -6.737 1.00 0.00 O ATOM 57 CB TYR A 42 -11.443 -5.746 -4.960 1.00 0.00 C ATOM 58 CG TYR A 42 -12.940 -5.434 -4.995 1.00 0.00 C ATOM 59 CD1 TYR A 42 -13.426 -4.446 -5.825 1.00 0.00 C ATOM 60 CD2 TYR A 42 -13.818 -6.108 -4.174 1.00 0.00 C ATOM 61 CE1 TYR A 42 -14.767 -4.130 -5.831 1.00 0.00 C ATOM 62 CE2 TYR A 42 -15.160 -5.794 -4.179 1.00 0.00 C ATOM 63 CZ TYR A 42 -15.646 -4.803 -5.007 1.00 0.00 C ATOM 64 OH TYR A 42 -16.990 -4.492 -5.014 1.00 0.00 O ATOM 0 HA TYR A 42 -11.576 -5.996 -7.138 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -11.218 -6.408 -4.124 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -10.873 -4.830 -4.803 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -12.749 -3.914 -6.477 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -13.452 -6.888 -3.522 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -15.132 -3.351 -6.484 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -15.837 -6.328 -3.529 1.00 0.00 H new ATOM 0 HH TYR A 42 -17.282 -4.283 -4.102 1.00 0.00 H new ATOM 74 N SER A 43 -9.247 -4.986 -6.458 1.00 0.00 N ATOM 75 CA SER A 43 -7.844 -4.509 -6.647 1.00 0.00 C ATOM 76 C SER A 43 -7.864 -3.025 -7.006 1.00 0.00 C ATOM 77 O SER A 43 -8.032 -2.667 -8.155 1.00 0.00 O ATOM 78 CB SER A 43 -7.183 -5.305 -7.806 1.00 0.00 C ATOM 79 OG SER A 43 -6.559 -6.404 -7.158 1.00 0.00 O ATOM 0 H SER A 43 -9.918 -4.241 -6.273 1.00 0.00 H new ATOM 0 HA SER A 43 -7.278 -4.660 -5.728 1.00 0.00 H new ATOM 0 HB2 SER A 43 -7.923 -5.639 -8.534 1.00 0.00 H new ATOM 0 HB3 SER A 43 -6.458 -4.696 -8.345 1.00 0.00 H new ATOM 0 HG SER A 43 -7.215 -7.120 -7.023 1.00 0.00 H new ATOM 85 N CYS A 44 -7.693 -2.185 -6.018 1.00 0.00 N ATOM 86 CA CYS A 44 -7.705 -0.731 -6.297 1.00 0.00 C ATOM 87 C CYS A 44 -6.858 -0.387 -7.511 1.00 0.00 C ATOM 88 O CYS A 44 -5.985 -1.136 -7.902 1.00 0.00 O ATOM 89 CB CYS A 44 -7.131 0.000 -5.083 1.00 0.00 C ATOM 90 SG CYS A 44 -6.838 1.772 -5.259 1.00 0.00 S ATOM 0 H CYS A 44 -7.548 -2.445 -5.043 1.00 0.00 H new ATOM 0 HA CYS A 44 -8.733 -0.428 -6.498 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -7.811 -0.150 -4.244 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -6.187 -0.475 -4.816 1.00 0.00 H new ATOM 0 HG CYS A 44 -6.417 2.257 -4.129 1.00 0.00 H new ATOM 95 N ASP A 45 -7.138 0.755 -8.085 1.00 0.00 N ATOM 96 CA ASP A 45 -6.372 1.199 -9.284 1.00 0.00 C ATOM 97 C ASP A 45 -6.147 2.700 -9.228 1.00 0.00 C ATOM 98 O ASP A 45 -6.162 3.373 -10.240 1.00 0.00 O ATOM 99 CB ASP A 45 -7.201 0.872 -10.537 1.00 0.00 C ATOM 100 CG ASP A 45 -7.659 -0.586 -10.476 1.00 0.00 C ATOM 101 OD1 ASP A 45 -6.868 -1.420 -10.888 1.00 0.00 O ATOM 102 OD2 ASP A 45 -8.774 -0.784 -10.023 1.00 0.00 O ATOM 0 H ASP A 45 -7.865 1.399 -7.773 1.00 0.00 H new ATOM 0 HA ASP A 45 -5.408 0.690 -9.312 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -8.065 1.534 -10.598 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -6.606 1.041 -11.435 1.00 0.00 H new ATOM 107 N HIS A 46 -5.937 3.201 -8.040 1.00 0.00 N ATOM 108 CA HIS A 46 -5.708 4.647 -7.893 1.00 0.00 C ATOM 109 C HIS A 46 -4.336 5.021 -8.524 1.00 0.00 C ATOM 110 O HIS A 46 -3.371 4.308 -8.333 1.00 0.00 O ATOM 111 CB HIS A 46 -5.688 4.943 -6.376 1.00 0.00 C ATOM 112 CG HIS A 46 -5.388 6.415 -6.121 1.00 0.00 C ATOM 113 ND1 HIS A 46 -6.209 7.348 -6.247 1.00 0.00 N ATOM 114 CD2 HIS A 46 -4.221 7.006 -5.695 1.00 0.00 C ATOM 115 CE1 HIS A 46 -5.690 8.466 -5.950 1.00 0.00 C ATOM 116 NE2 HIS A 46 -4.414 8.349 -5.583 1.00 0.00 N ATOM 0 H HIS A 46 -5.916 2.664 -7.173 1.00 0.00 H new ATOM 0 HA HIS A 46 -6.485 5.226 -8.393 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -6.650 4.681 -5.936 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -4.935 4.323 -5.889 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -3.298 6.487 -5.483 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -6.221 9.406 -5.990 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -3.756 9.074 -5.295 1.00 0.00 H new ATOM 124 N PRO A 47 -4.259 6.138 -9.273 1.00 0.00 N ATOM 125 CA PRO A 47 -2.992 6.530 -9.890 1.00 0.00 C ATOM 126 C PRO A 47 -1.841 6.476 -8.884 1.00 0.00 C ATOM 127 O PRO A 47 -1.728 7.316 -8.013 1.00 0.00 O ATOM 128 CB PRO A 47 -3.224 7.987 -10.401 1.00 0.00 C ATOM 129 CG PRO A 47 -4.752 8.295 -10.225 1.00 0.00 C ATOM 130 CD PRO A 47 -5.384 7.068 -9.513 1.00 0.00 C ATOM 0 HA PRO A 47 -2.710 5.854 -10.697 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -2.620 8.695 -9.834 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -2.929 8.081 -11.446 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -4.897 9.200 -9.635 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -5.225 8.465 -11.192 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -5.862 7.358 -8.577 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -6.152 6.605 -10.133 1.00 0.00 H new ATOM 138 N GLY A 48 -1.003 5.478 -9.033 1.00 0.00 N ATOM 139 CA GLY A 48 0.159 5.333 -8.103 1.00 0.00 C ATOM 140 C GLY A 48 -0.200 4.410 -6.937 1.00 0.00 C ATOM 141 O GLY A 48 0.076 4.716 -5.795 1.00 0.00 O ATOM 0 H GLY A 48 -1.074 4.761 -9.755 1.00 0.00 H new ATOM 0 HA2 GLY A 48 1.016 4.930 -8.643 1.00 0.00 H new ATOM 0 HA3 GLY A 48 0.453 6.312 -7.723 1.00 0.00 H new ATOM 145 N CYS A 49 -0.811 3.290 -7.248 1.00 0.00 N ATOM 146 CA CYS A 49 -1.192 2.340 -6.166 1.00 0.00 C ATOM 147 C CYS A 49 -1.337 0.920 -6.699 1.00 0.00 C ATOM 148 O CYS A 49 -1.999 0.690 -7.691 1.00 0.00 O ATOM 149 CB CYS A 49 -2.544 2.772 -5.583 1.00 0.00 C ATOM 150 SG CYS A 49 -3.200 1.786 -4.207 1.00 0.00 S ATOM 0 H CYS A 49 -1.058 2.999 -8.194 1.00 0.00 H new ATOM 0 HA CYS A 49 -0.408 2.354 -5.409 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -2.454 3.805 -5.247 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -3.279 2.762 -6.388 1.00 0.00 H new ATOM 0 HG CYS A 49 -4.484 1.641 -4.351 1.00 0.00 H new ATOM 155 N ASP A 50 -0.707 -0.011 -6.018 1.00 0.00 N ATOM 156 CA ASP A 50 -0.779 -1.446 -6.443 1.00 0.00 C ATOM 157 C ASP A 50 -1.270 -2.294 -5.283 1.00 0.00 C ATOM 158 O ASP A 50 -0.947 -3.460 -5.173 1.00 0.00 O ATOM 159 CB ASP A 50 0.636 -1.908 -6.831 1.00 0.00 C ATOM 160 CG ASP A 50 0.562 -3.319 -7.422 1.00 0.00 C ATOM 161 OD1 ASP A 50 -0.020 -3.430 -8.487 1.00 0.00 O ATOM 162 OD2 ASP A 50 1.095 -4.205 -6.774 1.00 0.00 O ATOM 0 H ASP A 50 -0.145 0.163 -5.185 1.00 0.00 H new ATOM 0 HA ASP A 50 -1.462 -1.551 -7.286 1.00 0.00 H new ATOM 0 HB2 ASP A 50 1.070 -1.220 -7.556 1.00 0.00 H new ATOM 0 HB3 ASP A 50 1.286 -1.901 -5.956 1.00 0.00 H new ATOM 167 N LYS A 51 -2.051 -1.680 -4.435 1.00 0.00 N ATOM 168 CA LYS A 51 -2.588 -2.408 -3.263 1.00 0.00 C ATOM 169 C LYS A 51 -3.642 -3.438 -3.680 1.00 0.00 C ATOM 170 O LYS A 51 -4.782 -3.097 -3.929 1.00 0.00 O ATOM 171 CB LYS A 51 -3.238 -1.370 -2.321 1.00 0.00 C ATOM 172 CG LYS A 51 -3.331 -1.947 -0.891 1.00 0.00 C ATOM 173 CD LYS A 51 -2.008 -1.718 -0.141 1.00 0.00 C ATOM 174 CE LYS A 51 -2.182 -2.155 1.315 1.00 0.00 C ATOM 175 NZ LYS A 51 -3.065 -1.200 2.043 1.00 0.00 N ATOM 0 H LYS A 51 -2.337 -0.704 -4.509 1.00 0.00 H new ATOM 0 HA LYS A 51 -1.776 -2.942 -2.769 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -2.650 -0.452 -2.315 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -4.232 -1.109 -2.683 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -4.151 -1.472 -0.352 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -3.553 -3.013 -0.935 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -1.205 -2.285 -0.611 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -1.725 -0.666 -0.188 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -2.611 -3.157 1.352 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -1.209 -2.206 1.805 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -2.923 -1.308 3.068 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -2.830 -0.227 1.762 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -4.059 -1.398 1.808 1.00 0.00 H new ATOM 189 N ALA A 52 -3.240 -4.679 -3.745 1.00 0.00 N ATOM 190 CA ALA A 52 -4.203 -5.740 -4.140 1.00 0.00 C ATOM 191 C ALA A 52 -5.208 -5.980 -3.030 1.00 0.00 C ATOM 192 O ALA A 52 -5.004 -5.569 -1.906 1.00 0.00 O ATOM 193 CB ALA A 52 -3.421 -7.037 -4.389 1.00 0.00 C ATOM 0 H ALA A 52 -2.293 -5.000 -3.543 1.00 0.00 H new ATOM 0 HA ALA A 52 -4.735 -5.429 -5.039 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -4.112 -7.828 -4.680 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -2.695 -6.877 -5.187 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -2.900 -7.328 -3.477 1.00 0.00 H new ATOM 199 N PHE A 53 -6.284 -6.646 -3.362 1.00 0.00 N ATOM 200 CA PHE A 53 -7.323 -6.923 -2.324 1.00 0.00 C ATOM 201 C PHE A 53 -8.028 -8.247 -2.575 1.00 0.00 C ATOM 202 O PHE A 53 -8.225 -8.653 -3.703 1.00 0.00 O ATOM 203 CB PHE A 53 -8.361 -5.780 -2.366 1.00 0.00 C ATOM 204 CG PHE A 53 -7.807 -4.586 -1.584 1.00 0.00 C ATOM 205 CD1 PHE A 53 -7.569 -4.695 -0.225 1.00 0.00 C ATOM 206 CD2 PHE A 53 -7.503 -3.398 -2.226 1.00 0.00 C ATOM 207 CE1 PHE A 53 -7.034 -3.639 0.475 1.00 0.00 C ATOM 208 CE2 PHE A 53 -6.967 -2.344 -1.519 1.00 0.00 C ATOM 209 CZ PHE A 53 -6.733 -2.468 -0.170 1.00 0.00 C ATOM 0 H PHE A 53 -6.487 -7.006 -4.294 1.00 0.00 H new ATOM 0 HA PHE A 53 -6.839 -6.983 -1.349 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -8.567 -5.494 -3.397 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -9.305 -6.111 -1.933 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -7.805 -5.615 0.289 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -7.687 -3.297 -3.285 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -6.851 -3.733 1.535 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -6.730 -1.420 -2.025 1.00 0.00 H new ATOM 0 HZ PHE A 53 -6.311 -1.641 0.382 1.00 0.00 H new ATOM 219 N VAL A 54 -8.399 -8.898 -1.494 1.00 0.00 N ATOM 220 CA VAL A 54 -9.101 -10.211 -1.602 1.00 0.00 C ATOM 221 C VAL A 54 -10.569 -10.058 -1.220 1.00 0.00 C ATOM 222 O VAL A 54 -11.427 -10.743 -1.743 1.00 0.00 O ATOM 223 CB VAL A 54 -8.439 -11.190 -0.619 1.00 0.00 C ATOM 224 CG1 VAL A 54 -8.947 -12.606 -0.901 1.00 0.00 C ATOM 225 CG2 VAL A 54 -6.922 -11.152 -0.815 1.00 0.00 C ATOM 0 H VAL A 54 -8.243 -8.571 -0.540 1.00 0.00 H new ATOM 0 HA VAL A 54 -9.035 -10.576 -2.627 1.00 0.00 H new ATOM 0 HB VAL A 54 -8.685 -10.907 0.404 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -8.481 -13.305 -0.207 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -10.029 -12.636 -0.774 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -8.693 -12.887 -1.923 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -6.448 -11.845 -0.120 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -6.680 -11.441 -1.838 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -6.556 -10.143 -0.627 1.00 0.00 H new ATOM 235 N ARG A 55 -10.833 -9.152 -0.302 1.00 0.00 N ATOM 236 CA ARG A 55 -12.243 -8.923 0.145 1.00 0.00 C ATOM 237 C ARG A 55 -12.837 -7.695 -0.540 1.00 0.00 C ATOM 238 O ARG A 55 -12.292 -7.198 -1.505 1.00 0.00 O ATOM 239 CB ARG A 55 -12.234 -8.679 1.670 1.00 0.00 C ATOM 240 CG ARG A 55 -11.615 -9.900 2.393 1.00 0.00 C ATOM 241 CD ARG A 55 -12.693 -10.968 2.628 1.00 0.00 C ATOM 242 NE ARG A 55 -12.057 -12.173 3.231 1.00 0.00 N ATOM 243 CZ ARG A 55 -12.794 -13.212 3.518 1.00 0.00 C ATOM 244 NH1 ARG A 55 -13.462 -13.220 4.639 1.00 0.00 N ATOM 245 NH2 ARG A 55 -12.838 -14.206 2.676 1.00 0.00 N ATOM 0 H ARG A 55 -10.134 -8.565 0.153 1.00 0.00 H new ATOM 0 HA ARG A 55 -12.845 -9.794 -0.113 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -11.662 -7.780 1.900 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -13.250 -8.510 2.027 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -10.803 -10.315 1.795 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -11.184 -9.590 3.345 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -13.469 -10.581 3.289 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -13.177 -11.229 1.687 1.00 0.00 H new ATOM 0 HE ARG A 55 -11.054 -12.186 3.418 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -13.403 -12.424 5.274 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -14.043 -14.023 4.881 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -12.302 -14.164 1.809 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -13.408 -15.026 2.884 1.00 0.00 H new ATOM 259 N ASN A 56 -13.953 -7.224 -0.021 1.00 0.00 N ATOM 260 CA ASN A 56 -14.619 -6.019 -0.624 1.00 0.00 C ATOM 261 C ASN A 56 -14.475 -4.795 0.270 1.00 0.00 C ATOM 262 O ASN A 56 -13.843 -3.827 -0.103 1.00 0.00 O ATOM 263 CB ASN A 56 -16.116 -6.331 -0.777 1.00 0.00 C ATOM 264 CG ASN A 56 -16.820 -5.134 -1.421 1.00 0.00 C ATOM 265 OD1 ASN A 56 -16.192 -4.262 -1.987 1.00 0.00 O ATOM 266 ND2 ASN A 56 -18.120 -5.056 -1.359 1.00 0.00 N ATOM 0 H ASN A 56 -14.428 -7.620 0.790 1.00 0.00 H new ATOM 0 HA ASN A 56 -14.148 -5.802 -1.583 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -16.253 -7.221 -1.391 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -16.556 -6.545 0.197 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -18.604 -4.266 -1.785 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -18.653 -5.785 -0.885 1.00 0.00 H new ATOM 273 N HIS A 57 -15.071 -4.855 1.434 1.00 0.00 N ATOM 274 CA HIS A 57 -14.981 -3.696 2.369 1.00 0.00 C ATOM 275 C HIS A 57 -13.576 -3.119 2.397 1.00 0.00 C ATOM 276 O HIS A 57 -13.392 -1.949 2.659 1.00 0.00 O ATOM 277 CB HIS A 57 -15.349 -4.181 3.781 1.00 0.00 C ATOM 278 CG HIS A 57 -16.590 -5.073 3.705 1.00 0.00 C ATOM 279 ND1 HIS A 57 -16.614 -6.286 3.994 1.00 0.00 N ATOM 280 CD2 HIS A 57 -17.881 -4.757 3.327 1.00 0.00 C ATOM 281 CE1 HIS A 57 -17.773 -6.777 3.842 1.00 0.00 C ATOM 282 NE2 HIS A 57 -18.656 -5.873 3.417 1.00 0.00 N ATOM 0 H HIS A 57 -15.612 -5.650 1.774 1.00 0.00 H new ATOM 0 HA HIS A 57 -15.664 -2.917 2.030 1.00 0.00 H new ATOM 0 HB2 HIS A 57 -14.516 -4.734 4.216 1.00 0.00 H new ATOM 0 HB3 HIS A 57 -15.540 -3.328 4.432 1.00 0.00 H new ATOM 0 HD2 HIS A 57 -18.221 -3.782 3.011 1.00 0.00 H new ATOM 0 HE1 HIS A 57 -18.017 -7.811 4.035 1.00 0.00 H new ATOM 0 HE2 HIS A 57 -19.649 -5.987 3.213 1.00 0.00 H new ATOM 290 N ASP A 58 -12.606 -3.945 2.130 1.00 0.00 N ATOM 291 CA ASP A 58 -11.220 -3.441 2.139 1.00 0.00 C ATOM 292 C ASP A 58 -11.083 -2.305 1.142 1.00 0.00 C ATOM 293 O ASP A 58 -10.628 -1.234 1.479 1.00 0.00 O ATOM 294 CB ASP A 58 -10.279 -4.581 1.732 1.00 0.00 C ATOM 295 CG ASP A 58 -10.366 -5.703 2.767 1.00 0.00 C ATOM 296 OD1 ASP A 58 -11.436 -5.830 3.339 1.00 0.00 O ATOM 297 OD2 ASP A 58 -9.359 -6.372 2.926 1.00 0.00 O ATOM 0 H ASP A 58 -12.716 -4.935 1.909 1.00 0.00 H new ATOM 0 HA ASP A 58 -10.967 -3.080 3.136 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -10.551 -4.958 0.746 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -9.255 -4.215 1.661 1.00 0.00 H new ATOM 302 N LEU A 59 -11.490 -2.561 -0.076 1.00 0.00 N ATOM 303 CA LEU A 59 -11.395 -1.505 -1.114 1.00 0.00 C ATOM 304 C LEU A 59 -12.189 -0.280 -0.685 1.00 0.00 C ATOM 305 O LEU A 59 -11.785 0.838 -0.920 1.00 0.00 O ATOM 306 CB LEU A 59 -11.990 -2.073 -2.425 1.00 0.00 C ATOM 307 CG LEU A 59 -12.078 -0.970 -3.493 1.00 0.00 C ATOM 308 CD1 LEU A 59 -10.705 -0.288 -3.656 1.00 0.00 C ATOM 309 CD2 LEU A 59 -12.481 -1.603 -4.823 1.00 0.00 C ATOM 0 H LEU A 59 -11.880 -3.450 -0.389 1.00 0.00 H new ATOM 0 HA LEU A 59 -10.355 -1.212 -1.258 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -11.370 -2.892 -2.789 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -12.981 -2.484 -2.234 1.00 0.00 H new ATOM 0 HG LEU A 59 -12.815 -0.227 -3.189 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -10.774 0.492 -4.414 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -10.403 0.154 -2.706 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -9.966 -1.028 -3.963 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -12.547 -0.830 -5.589 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -11.734 -2.341 -5.116 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -13.450 -2.090 -4.715 1.00 0.00 H new ATOM 321 N ILE A 60 -13.310 -0.512 -0.056 1.00 0.00 N ATOM 322 CA ILE A 60 -14.130 0.634 0.391 1.00 0.00 C ATOM 323 C ILE A 60 -13.475 1.309 1.583 1.00 0.00 C ATOM 324 O ILE A 60 -13.646 2.490 1.809 1.00 0.00 O ATOM 325 CB ILE A 60 -15.516 0.120 0.797 1.00 0.00 C ATOM 326 CG1 ILE A 60 -16.245 -0.458 -0.440 1.00 0.00 C ATOM 327 CG2 ILE A 60 -16.332 1.314 1.353 1.00 0.00 C ATOM 328 CD1 ILE A 60 -17.319 -1.479 0.003 1.00 0.00 C ATOM 0 H ILE A 60 -13.684 -1.435 0.162 1.00 0.00 H new ATOM 0 HA ILE A 60 -14.219 1.357 -0.420 1.00 0.00 H new ATOM 0 HB ILE A 60 -15.416 -0.662 1.550 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -16.711 0.348 -1.007 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -15.526 -0.940 -1.103 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -17.323 0.971 1.649 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -15.820 1.733 2.219 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -16.428 2.079 0.583 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -17.825 -1.879 -0.876 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -16.843 -2.293 0.550 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -18.046 -0.985 0.648 1.00 0.00 H new ATOM 340 N ARG A 61 -12.730 0.537 2.331 1.00 0.00 N ATOM 341 CA ARG A 61 -12.040 1.097 3.522 1.00 0.00 C ATOM 342 C ARG A 61 -10.646 1.576 3.135 1.00 0.00 C ATOM 343 O ARG A 61 -10.005 2.302 3.867 1.00 0.00 O ATOM 344 CB ARG A 61 -11.915 -0.025 4.573 1.00 0.00 C ATOM 345 CG ARG A 61 -11.618 0.592 5.943 1.00 0.00 C ATOM 346 CD ARG A 61 -11.143 -0.508 6.900 1.00 0.00 C ATOM 347 NE ARG A 61 -11.888 -1.768 6.606 1.00 0.00 N ATOM 348 CZ ARG A 61 -11.942 -2.711 7.509 1.00 0.00 C ATOM 349 NH1 ARG A 61 -11.275 -2.558 8.622 1.00 0.00 N ATOM 350 NH2 ARG A 61 -12.658 -3.774 7.270 1.00 0.00 N ATOM 0 H ARG A 61 -12.572 -0.457 2.165 1.00 0.00 H new ATOM 0 HA ARG A 61 -12.606 1.939 3.921 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -12.838 -0.604 4.615 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -11.119 -0.714 4.292 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -10.854 1.364 5.849 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -12.512 1.074 6.339 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -10.071 -0.669 6.785 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -11.310 -0.205 7.934 1.00 0.00 H new ATOM 0 HE ARG A 61 -12.352 -1.892 5.706 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -10.724 -1.713 8.774 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -11.305 -3.283 9.338 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -13.165 -3.860 6.389 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -12.711 -4.520 7.964 1.00 0.00 H new ATOM 364 N HIS A 62 -10.205 1.152 1.970 1.00 0.00 N ATOM 365 CA HIS A 62 -8.852 1.557 1.485 1.00 0.00 C ATOM 366 C HIS A 62 -8.951 2.733 0.510 1.00 0.00 C ATOM 367 O HIS A 62 -8.075 3.572 0.462 1.00 0.00 O ATOM 368 CB HIS A 62 -8.218 0.330 0.776 1.00 0.00 C ATOM 369 CG HIS A 62 -7.083 0.767 -0.169 1.00 0.00 C ATOM 370 ND1 HIS A 62 -5.863 0.702 0.095 1.00 0.00 N ATOM 371 CD2 HIS A 62 -7.159 1.314 -1.436 1.00 0.00 C ATOM 372 CE1 HIS A 62 -5.154 1.149 -0.860 1.00 0.00 C ATOM 373 NE2 HIS A 62 -5.894 1.571 -1.886 1.00 0.00 N ATOM 0 H HIS A 62 -10.726 0.544 1.339 1.00 0.00 H new ATOM 0 HA HIS A 62 -8.237 1.878 2.326 1.00 0.00 H new ATOM 0 HB2 HIS A 62 -7.829 -0.365 1.521 1.00 0.00 H new ATOM 0 HB3 HIS A 62 -8.982 -0.203 0.211 1.00 0.00 H new ATOM 0 HD1 HIS A 62 -5.484 0.336 0.968 1.00 0.00 H new ATOM 0 HD2 HIS A 62 -8.070 1.507 -1.982 1.00 0.00 H new ATOM 0 HE1 HIS A 62 -4.075 1.183 -0.843 1.00 0.00 H new ATOM 381 N LYS A 63 -10.013 2.773 -0.249 1.00 0.00 N ATOM 382 CA LYS A 63 -10.164 3.885 -1.210 1.00 0.00 C ATOM 383 C LYS A 63 -10.417 5.198 -0.481 1.00 0.00 C ATOM 384 O LYS A 63 -10.279 6.263 -1.050 1.00 0.00 O ATOM 385 CB LYS A 63 -11.355 3.576 -2.127 1.00 0.00 C ATOM 386 CG LYS A 63 -11.563 4.751 -3.091 1.00 0.00 C ATOM 387 CD LYS A 63 -12.542 4.340 -4.198 1.00 0.00 C ATOM 388 CE LYS A 63 -12.517 5.403 -5.310 1.00 0.00 C ATOM 389 NZ LYS A 63 -12.200 6.745 -4.743 1.00 0.00 N ATOM 0 H LYS A 63 -10.770 2.089 -0.241 1.00 0.00 H new ATOM 0 HA LYS A 63 -9.247 3.985 -1.790 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -11.171 2.659 -2.686 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -12.254 3.413 -1.533 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -11.951 5.614 -2.550 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -10.610 5.050 -3.527 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -12.266 3.366 -4.602 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -13.549 4.243 -3.793 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -11.774 5.134 -6.061 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -13.483 5.434 -5.814 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -12.464 7.482 -5.427 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -12.733 6.884 -3.861 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -11.181 6.806 -4.544 1.00 0.00 H new ATOM 403 N LYS A 64 -10.784 5.100 0.767 1.00 0.00 N ATOM 404 CA LYS A 64 -11.048 6.335 1.545 1.00 0.00 C ATOM 405 C LYS A 64 -9.735 7.002 1.935 1.00 0.00 C ATOM 406 O LYS A 64 -9.724 8.086 2.483 1.00 0.00 O ATOM 407 CB LYS A 64 -11.810 5.950 2.830 1.00 0.00 C ATOM 408 CG LYS A 64 -13.209 5.399 2.463 1.00 0.00 C ATOM 409 CD LYS A 64 -14.197 6.563 2.276 1.00 0.00 C ATOM 410 CE LYS A 64 -15.600 5.996 2.051 1.00 0.00 C ATOM 411 NZ LYS A 64 -15.658 5.242 0.767 1.00 0.00 N ATOM 0 H LYS A 64 -10.911 4.225 1.275 1.00 0.00 H new ATOM 0 HA LYS A 64 -11.634 7.026 0.939 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -11.248 5.200 3.386 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -11.910 6.820 3.479 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -13.149 4.811 1.547 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -13.564 4.732 3.248 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -14.188 7.208 3.154 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -13.899 7.177 1.426 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -15.870 5.339 2.878 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -16.328 6.807 2.037 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -16.651 5.069 0.511 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -15.199 5.798 0.017 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -15.165 4.333 0.876 1.00 0.00 H new