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 -93:sc= -1.88 USER MOD Set 1.2: A 49 CYS SG : rot -130:sc= 0.648! USER MOD Set 1.3: A 62 HIS : no HD1:sc= -3.01 K(o=-4.2,f=-5.4!) USER MOD Single : A 42 TYR OH : rot 180:sc= -0.166 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 46 HIS :FLIP no HD1:sc= -1.96 F(o=-3.3!,f=-2) USER MOD Single : A 51 LYS NZ :NH3+ 156:sc= -0.197 (180deg=-0.98) USER MOD Single : A 56 ASN :FLIP amide:sc= -0.295 F(o=-3.3!,f=-0.29) USER MOD Single : A 57 HIS : no HD1:sc= -0.018 K(o=-0.018,f=-0.63) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 53 N TYR A 42 -9.771 -7.664 -6.374 1.00 0.00 N ATOM 54 CA TYR A 42 -9.938 -6.274 -5.803 1.00 0.00 C ATOM 55 C TYR A 42 -8.646 -5.471 -5.840 1.00 0.00 C ATOM 56 O TYR A 42 -8.033 -5.218 -4.823 1.00 0.00 O ATOM 57 CB TYR A 42 -10.439 -6.372 -4.341 1.00 0.00 C ATOM 58 CG TYR A 42 -11.936 -6.681 -4.347 1.00 0.00 C ATOM 59 CD1 TYR A 42 -12.832 -5.756 -4.840 1.00 0.00 C ATOM 60 CD2 TYR A 42 -12.412 -7.876 -3.855 1.00 0.00 C ATOM 61 CE1 TYR A 42 -14.184 -6.022 -4.843 1.00 0.00 C ATOM 62 CE2 TYR A 42 -13.765 -8.144 -3.856 1.00 0.00 C ATOM 63 CZ TYR A 42 -14.662 -7.219 -4.351 1.00 0.00 C ATOM 64 OH TYR A 42 -16.016 -7.486 -4.353 1.00 0.00 O ATOM 0 HA TYR A 42 -10.667 -5.753 -6.424 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -9.896 -7.153 -3.808 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -10.250 -5.436 -3.815 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -12.471 -4.815 -5.227 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -11.721 -8.609 -3.466 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -14.874 -5.289 -5.233 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -14.125 -9.085 -3.467 1.00 0.00 H new ATOM 0 HH TYR A 42 -16.175 -8.375 -3.971 1.00 0.00 H new ATOM 74 N SER A 43 -8.259 -5.089 -7.025 1.00 0.00 N ATOM 75 CA SER A 43 -7.005 -4.293 -7.186 1.00 0.00 C ATOM 76 C SER A 43 -7.338 -2.833 -7.426 1.00 0.00 C ATOM 77 O SER A 43 -7.468 -2.399 -8.552 1.00 0.00 O ATOM 78 CB SER A 43 -6.251 -4.829 -8.406 1.00 0.00 C ATOM 79 OG SER A 43 -5.939 -6.170 -8.060 1.00 0.00 O ATOM 0 H SER A 43 -8.756 -5.293 -7.892 1.00 0.00 H new ATOM 0 HA SER A 43 -6.401 -4.378 -6.283 1.00 0.00 H new ATOM 0 HB2 SER A 43 -6.864 -4.782 -9.306 1.00 0.00 H new ATOM 0 HB3 SER A 43 -5.350 -4.249 -8.604 1.00 0.00 H new ATOM 0 HG SER A 43 -5.451 -6.593 -8.797 1.00 0.00 H new ATOM 85 N CYS A 44 -7.469 -2.101 -6.362 1.00 0.00 N ATOM 86 CA CYS A 44 -7.795 -0.662 -6.503 1.00 0.00 C ATOM 87 C CYS A 44 -6.848 0.028 -7.472 1.00 0.00 C ATOM 88 O CYS A 44 -5.661 0.107 -7.231 1.00 0.00 O ATOM 89 CB CYS A 44 -7.647 0.000 -5.132 1.00 0.00 C ATOM 90 SG CYS A 44 -7.260 1.763 -5.108 1.00 0.00 S ATOM 0 H CYS A 44 -7.365 -2.435 -5.404 1.00 0.00 H new ATOM 0 HA CYS A 44 -8.811 -0.571 -6.886 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -8.576 -0.150 -4.582 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -6.864 -0.526 -4.585 1.00 0.00 H new ATOM 0 HG CYS A 44 -5.972 1.924 -5.038 1.00 0.00 H new ATOM 95 N ASP A 45 -7.392 0.520 -8.556 1.00 0.00 N ATOM 96 CA ASP A 45 -6.539 1.216 -9.561 1.00 0.00 C ATOM 97 C ASP A 45 -6.500 2.713 -9.275 1.00 0.00 C ATOM 98 O ASP A 45 -6.690 3.521 -10.162 1.00 0.00 O ATOM 99 CB ASP A 45 -7.154 0.996 -10.952 1.00 0.00 C ATOM 100 CG ASP A 45 -8.564 1.586 -10.980 1.00 0.00 C ATOM 101 OD1 ASP A 45 -9.449 0.900 -10.495 1.00 0.00 O ATOM 102 OD2 ASP A 45 -8.679 2.691 -11.485 1.00 0.00 O ATOM 0 H ASP A 45 -8.384 0.470 -8.786 1.00 0.00 H new ATOM 0 HA ASP A 45 -5.525 0.818 -9.515 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -6.535 1.468 -11.715 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -7.188 -0.069 -11.183 1.00 0.00 H new ATOM 107 N HIS A 46 -6.252 3.057 -8.037 1.00 0.00 N ATOM 108 CA HIS A 46 -6.196 4.487 -7.675 1.00 0.00 C ATOM 109 C HIS A 46 -4.927 5.131 -8.297 1.00 0.00 C ATOM 110 O HIS A 46 -3.906 4.484 -8.398 1.00 0.00 O ATOM 111 CB HIS A 46 -6.130 4.542 -6.125 1.00 0.00 C ATOM 112 CG HIS A 46 -5.572 5.881 -5.638 1.00 0.00 C ATOM 113 ND1 HIS A 46 -4.287 6.376 -5.706 1.00 0.00 N flip ATOM 114 CD2 HIS A 46 -6.237 6.761 -5.056 1.00 0.00 C flip ATOM 115 CE1 HIS A 46 -4.251 7.605 -5.122 1.00 0.00 C flip ATOM 116 NE2 HIS A 46 -5.520 7.757 -4.745 1.00 0.00 N flip ATOM 0 H HIS A 46 -6.088 2.405 -7.270 1.00 0.00 H new ATOM 0 HA HIS A 46 -7.062 5.034 -8.047 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -7.127 4.389 -5.711 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -5.504 3.729 -5.757 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -7.293 6.683 -4.844 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -3.416 8.278 -4.997 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -5.874 8.582 -4.261 1.00 0.00 H new ATOM 124 N PRO A 47 -5.009 6.406 -8.706 1.00 0.00 N ATOM 125 CA PRO A 47 -3.853 7.072 -9.301 1.00 0.00 C ATOM 126 C PRO A 47 -2.572 6.768 -8.520 1.00 0.00 C ATOM 127 O PRO A 47 -2.274 7.405 -7.530 1.00 0.00 O ATOM 128 CB PRO A 47 -4.202 8.591 -9.252 1.00 0.00 C ATOM 129 CG PRO A 47 -5.728 8.692 -8.894 1.00 0.00 C ATOM 130 CD PRO A 47 -6.214 7.253 -8.572 1.00 0.00 C ATOM 0 HA PRO A 47 -3.662 6.729 -10.318 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -3.595 9.104 -8.506 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -3.997 9.066 -10.211 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -5.881 9.351 -8.039 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -6.292 9.113 -9.726 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -6.630 7.192 -7.566 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -6.998 6.937 -9.261 1.00 0.00 H new ATOM 138 N GLY A 48 -1.841 5.788 -8.993 1.00 0.00 N ATOM 139 CA GLY A 48 -0.570 5.406 -8.307 1.00 0.00 C ATOM 140 C GLY A 48 -0.850 4.374 -7.214 1.00 0.00 C ATOM 141 O GLY A 48 -0.760 4.671 -6.039 1.00 0.00 O ATOM 0 H GLY A 48 -2.069 5.239 -9.822 1.00 0.00 H new ATOM 0 HA2 GLY A 48 0.134 4.997 -9.032 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -0.103 6.290 -7.872 1.00 0.00 H new ATOM 145 N CYS A 49 -1.189 3.171 -7.623 1.00 0.00 N ATOM 146 CA CYS A 49 -1.481 2.106 -6.619 1.00 0.00 C ATOM 147 C CYS A 49 -1.101 0.732 -7.131 1.00 0.00 C ATOM 148 O CYS A 49 -0.808 0.547 -8.295 1.00 0.00 O ATOM 149 CB CYS A 49 -2.985 2.102 -6.343 1.00 0.00 C ATOM 150 SG CYS A 49 -3.604 0.861 -5.178 1.00 0.00 S ATOM 0 H CYS A 49 -1.274 2.887 -8.599 1.00 0.00 H new ATOM 0 HA CYS A 49 -0.900 2.318 -5.721 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -3.263 3.087 -5.968 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -3.503 1.964 -7.292 1.00 0.00 H new ATOM 0 HG CYS A 49 -4.621 0.243 -5.702 1.00 0.00 H new ATOM 155 N ASP A 50 -1.118 -0.209 -6.235 1.00 0.00 N ATOM 156 CA ASP A 50 -0.768 -1.595 -6.611 1.00 0.00 C ATOM 157 C ASP A 50 -1.026 -2.537 -5.442 1.00 0.00 C ATOM 158 O ASP A 50 -0.398 -3.570 -5.322 1.00 0.00 O ATOM 159 CB ASP A 50 0.725 -1.642 -6.970 1.00 0.00 C ATOM 160 CG ASP A 50 1.545 -1.097 -5.799 1.00 0.00 C ATOM 161 OD1 ASP A 50 1.106 -0.100 -5.247 1.00 0.00 O ATOM 162 OD2 ASP A 50 2.564 -1.707 -5.521 1.00 0.00 O ATOM 0 H ASP A 50 -1.361 -0.074 -5.254 1.00 0.00 H new ATOM 0 HA ASP A 50 -1.377 -1.906 -7.460 1.00 0.00 H new ATOM 0 HB2 ASP A 50 1.025 -2.666 -7.193 1.00 0.00 H new ATOM 0 HB3 ASP A 50 0.914 -1.052 -7.867 1.00 0.00 H new ATOM 167 N LYS A 51 -1.954 -2.155 -4.592 1.00 0.00 N ATOM 168 CA LYS A 51 -2.283 -3.005 -3.409 1.00 0.00 C ATOM 169 C LYS A 51 -3.489 -3.900 -3.687 1.00 0.00 C ATOM 170 O LYS A 51 -4.590 -3.421 -3.870 1.00 0.00 O ATOM 171 CB LYS A 51 -2.627 -2.074 -2.235 1.00 0.00 C ATOM 172 CG LYS A 51 -2.765 -2.906 -0.953 1.00 0.00 C ATOM 173 CD LYS A 51 -2.723 -1.976 0.261 1.00 0.00 C ATOM 174 CE LYS A 51 -2.722 -2.818 1.535 1.00 0.00 C ATOM 175 NZ LYS A 51 -1.619 -3.820 1.495 1.00 0.00 N ATOM 0 H LYS A 51 -2.494 -1.293 -4.670 1.00 0.00 H new ATOM 0 HA LYS A 51 -1.427 -3.640 -3.182 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -1.848 -1.322 -2.112 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -3.556 -1.541 -2.438 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -3.702 -3.463 -0.966 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -1.960 -3.638 -0.893 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -1.832 -1.349 0.224 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -3.584 -1.307 0.253 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -2.604 -2.172 2.405 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -3.680 -3.326 1.643 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -1.363 -4.094 2.465 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -1.933 -4.661 0.969 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -0.790 -3.406 1.022 1.00 0.00 H new ATOM 189 N ALA A 52 -3.259 -5.187 -3.713 1.00 0.00 N ATOM 190 CA ALA A 52 -4.381 -6.129 -3.975 1.00 0.00 C ATOM 191 C ALA A 52 -5.206 -6.334 -2.724 1.00 0.00 C ATOM 192 O ALA A 52 -4.836 -5.899 -1.652 1.00 0.00 O ATOM 193 CB ALA A 52 -3.796 -7.478 -4.407 1.00 0.00 C ATOM 0 H ALA A 52 -2.348 -5.622 -3.565 1.00 0.00 H new ATOM 0 HA ALA A 52 -5.019 -5.715 -4.755 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -4.606 -8.180 -4.603 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -3.204 -7.345 -5.313 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -3.160 -7.870 -3.613 1.00 0.00 H new ATOM 199 N PHE A 53 -6.317 -6.995 -2.880 1.00 0.00 N ATOM 200 CA PHE A 53 -7.197 -7.245 -1.699 1.00 0.00 C ATOM 201 C PHE A 53 -8.012 -8.529 -1.875 1.00 0.00 C ATOM 202 O PHE A 53 -7.862 -9.235 -2.853 1.00 0.00 O ATOM 203 CB PHE A 53 -8.152 -6.043 -1.573 1.00 0.00 C ATOM 204 CG PHE A 53 -7.447 -4.917 -0.802 1.00 0.00 C ATOM 205 CD1 PHE A 53 -7.257 -5.010 0.566 1.00 0.00 C ATOM 206 CD2 PHE A 53 -6.974 -3.801 -1.473 1.00 0.00 C ATOM 207 CE1 PHE A 53 -6.604 -4.003 1.249 1.00 0.00 C ATOM 208 CE2 PHE A 53 -6.323 -2.800 -0.786 1.00 0.00 C ATOM 209 CZ PHE A 53 -6.138 -2.900 0.572 1.00 0.00 C ATOM 0 H PHE A 53 -6.655 -7.372 -3.766 1.00 0.00 H new ATOM 0 HA PHE A 53 -6.585 -7.363 -0.805 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -8.448 -5.693 -2.562 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -9.063 -6.340 -1.054 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -7.621 -5.874 1.102 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -7.116 -3.715 -2.540 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -6.459 -4.082 2.316 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -5.957 -1.934 -1.317 1.00 0.00 H new ATOM 0 HZ PHE A 53 -5.627 -2.113 1.107 1.00 0.00 H new ATOM 219 N VAL A 54 -8.871 -8.802 -0.907 1.00 0.00 N ATOM 220 CA VAL A 54 -9.725 -10.037 -0.971 1.00 0.00 C ATOM 221 C VAL A 54 -11.208 -9.688 -1.106 1.00 0.00 C ATOM 222 O VAL A 54 -11.924 -10.317 -1.861 1.00 0.00 O ATOM 223 CB VAL A 54 -9.518 -10.831 0.346 1.00 0.00 C ATOM 224 CG1 VAL A 54 -8.200 -11.604 0.264 1.00 0.00 C ATOM 225 CG2 VAL A 54 -9.455 -9.859 1.534 1.00 0.00 C ATOM 0 H VAL A 54 -9.014 -8.222 -0.080 1.00 0.00 H new ATOM 0 HA VAL A 54 -9.434 -10.622 -1.844 1.00 0.00 H new ATOM 0 HB VAL A 54 -10.349 -11.522 0.485 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -8.049 -12.164 1.187 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -8.235 -12.295 -0.578 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -7.376 -10.904 0.125 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -9.310 -10.421 2.457 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -8.623 -9.168 1.395 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -10.387 -9.297 1.594 1.00 0.00 H new ATOM 235 N ARG A 55 -11.644 -8.691 -0.365 1.00 0.00 N ATOM 236 CA ARG A 55 -13.087 -8.276 -0.428 1.00 0.00 C ATOM 237 C ARG A 55 -13.216 -6.820 -0.840 1.00 0.00 C ATOM 238 O ARG A 55 -12.241 -6.098 -0.904 1.00 0.00 O ATOM 239 CB ARG A 55 -13.692 -8.433 0.983 1.00 0.00 C ATOM 240 CG ARG A 55 -13.852 -9.930 1.322 1.00 0.00 C ATOM 241 CD ARG A 55 -14.829 -10.611 0.329 1.00 0.00 C ATOM 242 NE ARG A 55 -15.784 -9.590 -0.219 1.00 0.00 N ATOM 243 CZ ARG A 55 -17.025 -9.925 -0.475 1.00 0.00 C ATOM 244 NH1 ARG A 55 -17.908 -9.858 0.484 1.00 0.00 N ATOM 245 NH2 ARG A 55 -17.337 -10.312 -1.680 1.00 0.00 N ATOM 0 H ARG A 55 -11.066 -8.149 0.278 1.00 0.00 H new ATOM 0 HA ARG A 55 -13.603 -8.897 -1.160 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -13.049 -7.951 1.720 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -14.660 -7.935 1.031 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -12.881 -10.424 1.282 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -14.224 -10.040 2.341 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -14.271 -11.076 -0.484 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -15.380 -11.406 0.832 1.00 0.00 H new ATOM 0 HE ARG A 55 -15.467 -8.636 -0.392 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -17.628 -9.549 1.415 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -18.878 -10.115 0.303 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -16.620 -10.350 -2.405 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -18.298 -10.577 -1.898 1.00 0.00 H new ATOM 259 N ASN A 56 -14.426 -6.416 -1.113 1.00 0.00 N ATOM 260 CA ASN A 56 -14.650 -5.014 -1.523 1.00 0.00 C ATOM 261 C ASN A 56 -14.461 -4.073 -0.342 1.00 0.00 C ATOM 262 O ASN A 56 -13.819 -3.052 -0.460 1.00 0.00 O ATOM 263 CB ASN A 56 -16.093 -4.885 -2.036 1.00 0.00 C ATOM 264 CG ASN A 56 -16.290 -3.496 -2.647 1.00 0.00 C ATOM 265 OD1 ASN A 56 -15.268 -2.691 -2.730 1.00 0.00 O flip ATOM 266 ND2 ASN A 56 -17.376 -3.134 -3.055 1.00 0.00 N flip ATOM 0 H ASN A 56 -15.262 -6.998 -1.068 1.00 0.00 H new ATOM 0 HA ASN A 56 -13.934 -4.748 -2.300 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -16.297 -5.655 -2.780 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -16.797 -5.038 -1.218 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -18.179 -3.760 -2.992 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -17.485 -2.204 -3.460 1.00 0.00 H new ATOM 273 N HIS A 57 -15.019 -4.441 0.787 1.00 0.00 N ATOM 274 CA HIS A 57 -14.881 -3.574 1.992 1.00 0.00 C ATOM 275 C HIS A 57 -13.458 -3.059 2.131 1.00 0.00 C ATOM 276 O HIS A 57 -13.231 -1.866 2.153 1.00 0.00 O ATOM 277 CB HIS A 57 -15.238 -4.407 3.232 1.00 0.00 C ATOM 278 CG HIS A 57 -16.678 -4.904 3.103 1.00 0.00 C ATOM 279 ND1 HIS A 57 -17.010 -6.037 2.695 1.00 0.00 N ATOM 280 CD2 HIS A 57 -17.865 -4.254 3.384 1.00 0.00 C ATOM 281 CE1 HIS A 57 -18.270 -6.179 2.685 1.00 0.00 C ATOM 282 NE2 HIS A 57 -18.906 -5.087 3.111 1.00 0.00 N ATOM 0 H HIS A 57 -15.558 -5.296 0.922 1.00 0.00 H new ATOM 0 HA HIS A 57 -15.548 -2.718 1.893 1.00 0.00 H new ATOM 0 HB2 HIS A 57 -14.556 -5.252 3.327 1.00 0.00 H new ATOM 0 HB3 HIS A 57 -15.127 -3.805 4.134 1.00 0.00 H new ATOM 0 HD2 HIS A 57 -17.952 -3.245 3.760 1.00 0.00 H new ATOM 0 HE1 HIS A 57 -18.771 -7.082 2.368 1.00 0.00 H new ATOM 0 HE2 HIS A 57 -19.908 -4.920 3.207 1.00 0.00 H new ATOM 290 N ASP A 58 -12.512 -3.963 2.226 1.00 0.00 N ATOM 291 CA ASP A 58 -11.100 -3.517 2.360 1.00 0.00 C ATOM 292 C ASP A 58 -10.813 -2.442 1.324 1.00 0.00 C ATOM 293 O ASP A 58 -10.078 -1.514 1.570 1.00 0.00 O ATOM 294 CB ASP A 58 -10.179 -4.720 2.103 1.00 0.00 C ATOM 295 CG ASP A 58 -10.551 -5.855 3.057 1.00 0.00 C ATOM 296 OD1 ASP A 58 -10.258 -5.693 4.230 1.00 0.00 O ATOM 297 OD2 ASP A 58 -11.106 -6.820 2.560 1.00 0.00 O ATOM 0 H ASP A 58 -12.658 -4.972 2.216 1.00 0.00 H new ATOM 0 HA ASP A 58 -10.928 -3.117 3.359 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -10.276 -5.052 1.069 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -9.138 -4.433 2.250 1.00 0.00 H new ATOM 302 N LEU A 59 -11.423 -2.605 0.181 1.00 0.00 N ATOM 303 CA LEU A 59 -11.238 -1.627 -0.924 1.00 0.00 C ATOM 304 C LEU A 59 -11.869 -0.292 -0.531 1.00 0.00 C ATOM 305 O LEU A 59 -11.360 0.761 -0.857 1.00 0.00 O ATOM 306 CB LEU A 59 -11.972 -2.222 -2.174 1.00 0.00 C ATOM 307 CG LEU A 59 -11.196 -1.933 -3.476 1.00 0.00 C ATOM 308 CD1 LEU A 59 -11.097 -0.410 -3.681 1.00 0.00 C ATOM 309 CD2 LEU A 59 -9.772 -2.581 -3.425 1.00 0.00 C ATOM 0 H LEU A 59 -12.047 -3.382 -0.034 1.00 0.00 H new ATOM 0 HA LEU A 59 -10.183 -1.455 -1.136 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -12.089 -3.299 -2.050 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -12.974 -1.799 -2.245 1.00 0.00 H new ATOM 0 HG LEU A 59 -11.730 -2.373 -4.318 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -10.549 -0.201 -4.600 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -12.099 0.014 -3.752 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -10.573 0.037 -2.837 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -9.241 -2.366 -4.352 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -9.215 -2.169 -2.584 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -9.867 -3.660 -3.304 1.00 0.00 H new ATOM 321 N ILE A 60 -12.977 -0.367 0.168 1.00 0.00 N ATOM 322 CA ILE A 60 -13.650 0.879 0.591 1.00 0.00 C ATOM 323 C ILE A 60 -12.799 1.590 1.630 1.00 0.00 C ATOM 324 O ILE A 60 -12.663 2.797 1.609 1.00 0.00 O ATOM 325 CB ILE A 60 -15.007 0.522 1.212 1.00 0.00 C ATOM 326 CG1 ILE A 60 -15.793 -0.369 0.253 1.00 0.00 C ATOM 327 CG2 ILE A 60 -15.810 1.822 1.437 1.00 0.00 C ATOM 328 CD1 ILE A 60 -17.155 -0.716 0.874 1.00 0.00 C ATOM 0 H ILE A 60 -13.433 -1.233 0.456 1.00 0.00 H new ATOM 0 HA ILE A 60 -13.791 1.532 -0.271 1.00 0.00 H new ATOM 0 HB ILE A 60 -14.847 0.000 2.155 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -15.935 0.141 -0.700 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -15.233 -1.281 0.046 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -16.777 1.581 1.878 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -15.258 2.479 2.109 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -15.962 2.325 0.482 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -17.716 -1.352 0.189 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -17.002 -1.243 1.816 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -17.715 0.201 1.058 1.00 0.00 H new ATOM 340 N ARG A 61 -12.242 0.821 2.523 1.00 0.00 N ATOM 341 CA ARG A 61 -11.393 1.418 3.576 1.00 0.00 C ATOM 342 C ARG A 61 -10.036 1.798 3.003 1.00 0.00 C ATOM 343 O ARG A 61 -9.419 2.752 3.431 1.00 0.00 O ATOM 344 CB ARG A 61 -11.188 0.369 4.686 1.00 0.00 C ATOM 345 CG ARG A 61 -12.549 0.026 5.341 1.00 0.00 C ATOM 346 CD ARG A 61 -12.861 1.030 6.470 1.00 0.00 C ATOM 347 NE ARG A 61 -12.201 0.557 7.737 1.00 0.00 N ATOM 348 CZ ARG A 61 -11.156 1.197 8.214 1.00 0.00 C ATOM 349 NH1 ARG A 61 -9.969 0.894 7.762 1.00 0.00 N ATOM 350 NH2 ARG A 61 -11.337 2.113 9.126 1.00 0.00 N ATOM 0 H ARG A 61 -12.341 -0.193 2.565 1.00 0.00 H new ATOM 0 HA ARG A 61 -11.876 2.312 3.971 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -10.737 -0.532 4.269 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -10.498 0.752 5.438 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -13.340 0.053 4.591 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -12.524 -0.987 5.741 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -12.498 2.022 6.203 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -13.938 1.113 6.614 1.00 0.00 H new ATOM 0 HE ARG A 61 -12.565 -0.261 8.226 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -9.864 0.171 7.050 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -9.147 1.380 8.121 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -12.278 2.323 9.458 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -10.537 2.619 9.507 1.00 0.00 H new ATOM 364 N HIS A 62 -9.593 1.035 2.034 1.00 0.00 N ATOM 365 CA HIS A 62 -8.278 1.326 1.409 1.00 0.00 C ATOM 366 C HIS A 62 -8.412 2.485 0.443 1.00 0.00 C ATOM 367 O HIS A 62 -7.472 3.219 0.212 1.00 0.00 O ATOM 368 CB HIS A 62 -7.802 0.043 0.674 1.00 0.00 C ATOM 369 CG HIS A 62 -6.709 0.369 -0.342 1.00 0.00 C ATOM 370 ND1 HIS A 62 -5.484 0.189 -0.171 1.00 0.00 N ATOM 371 CD2 HIS A 62 -6.834 0.910 -1.595 1.00 0.00 C ATOM 372 CE1 HIS A 62 -4.815 0.563 -1.182 1.00 0.00 C ATOM 373 NE2 HIS A 62 -5.595 1.048 -2.152 1.00 0.00 N ATOM 0 H HIS A 62 -10.087 0.228 1.654 1.00 0.00 H new ATOM 0 HA HIS A 62 -7.546 1.608 2.166 1.00 0.00 H new ATOM 0 HB2 HIS A 62 -7.426 -0.678 1.400 1.00 0.00 H new ATOM 0 HB3 HIS A 62 -8.646 -0.425 0.168 1.00 0.00 H new ATOM 0 HD2 HIS A 62 -7.766 1.184 -2.067 1.00 0.00 H new ATOM 0 HE1 HIS A 62 -3.739 0.497 -1.251 1.00 0.00 H new ATOM 0 HE2 HIS A 62 -5.335 1.422 -3.065 1.00 0.00 H new ATOM 381 N LYS A 63 -9.585 2.630 -0.104 1.00 0.00 N ATOM 382 CA LYS A 63 -9.828 3.737 -1.061 1.00 0.00 C ATOM 383 C LYS A 63 -10.579 4.848 -0.336 1.00 0.00 C ATOM 384 O LYS A 63 -11.034 5.794 -0.947 1.00 0.00 O ATOM 385 CB LYS A 63 -10.704 3.200 -2.213 1.00 0.00 C ATOM 386 CG LYS A 63 -10.780 4.247 -3.344 1.00 0.00 C ATOM 387 CD LYS A 63 -11.205 3.558 -4.645 1.00 0.00 C ATOM 388 CE LYS A 63 -11.592 4.625 -5.674 1.00 0.00 C ATOM 389 NZ LYS A 63 -11.791 4.007 -7.014 1.00 0.00 N ATOM 0 H LYS A 63 -10.388 2.026 0.073 1.00 0.00 H new ATOM 0 HA LYS A 63 -8.887 4.121 -1.454 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -10.287 2.268 -2.595 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -11.705 2.974 -1.846 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -11.493 5.029 -3.084 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -9.811 4.729 -3.474 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -10.390 2.944 -5.029 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -12.047 2.891 -4.460 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -12.506 5.128 -5.359 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -10.813 5.385 -5.729 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -12.053 4.743 -7.700 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -10.909 3.547 -7.319 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -12.550 3.298 -6.960 1.00 0.00 H new ATOM 403 N LYS A 64 -10.700 4.706 0.994 1.00 0.00 N ATOM 404 CA LYS A 64 -11.425 5.753 1.810 1.00 0.00 C ATOM 405 C LYS A 64 -11.083 7.116 1.284 1.00 0.00 C ATOM 406 O LYS A 64 -11.829 8.069 1.382 1.00 0.00 O ATOM 407 CB LYS A 64 -10.945 5.642 3.272 1.00 0.00 C ATOM 408 CG LYS A 64 -11.910 6.408 4.178 1.00 0.00 C ATOM 409 CD LYS A 64 -11.485 6.216 5.637 1.00 0.00 C ATOM 410 CE LYS A 64 -12.609 6.691 6.562 1.00 0.00 C ATOM 411 NZ LYS A 64 -12.286 6.370 7.981 1.00 0.00 N ATOM 0 H LYS A 64 -10.331 3.920 1.529 1.00 0.00 H new ATOM 0 HA LYS A 64 -12.503 5.600 1.749 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -10.898 4.596 3.573 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -9.938 6.047 3.368 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -11.906 7.467 3.921 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -12.929 6.048 4.032 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -11.262 5.166 5.827 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -10.572 6.777 5.838 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -12.751 7.766 6.449 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -13.547 6.214 6.279 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -13.058 6.698 8.596 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -12.173 5.342 8.087 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -11.402 6.846 8.252 1.00 0.00 H new