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= 0.361 USER MOD Set 1.2: A 49 CYS SG : rot 154:sc= -0.0524 USER MOD Set 1.3: A 62 HIS : no HD1:sc= -4.35 K(o=-4,f=-6.4!) USER MOD Single : A 42 TYR OH : rot 180:sc= -0.393 USER MOD Single : A 43 SER OG : rot 180:sc= -0.0186 USER MOD Single : A 46 HIS : no HD1:sc= -3.98! C(o=-4!,f=-4!) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 ASN : amide:sc= -0.852 K(o=-0.85,f=-0.052) USER MOD Single : A 57 HIS : no HE2:sc= -3.86! C(o=-3.9!,f=-6.5!) USER MOD Single : A 63 LYS NZ :NH3+ 164:sc= -0.201 (180deg=-0.849) USER MOD Single : A 64 LYS NZ :NH3+ -161:sc= 0 (180deg=-0.251) USER MOD ----------------------------------------------------------------- ATOM 53 N TYR A 42 -11.368 -7.367 -6.138 1.00 0.00 N ATOM 54 CA TYR A 42 -11.210 -5.947 -5.678 1.00 0.00 C ATOM 55 C TYR A 42 -9.805 -5.449 -5.950 1.00 0.00 C ATOM 56 O TYR A 42 -8.977 -5.407 -5.071 1.00 0.00 O ATOM 57 CB TYR A 42 -11.471 -5.890 -4.162 1.00 0.00 C ATOM 58 CG TYR A 42 -12.928 -6.262 -3.898 1.00 0.00 C ATOM 59 CD1 TYR A 42 -13.922 -5.316 -4.034 1.00 0.00 C ATOM 60 CD2 TYR A 42 -13.271 -7.546 -3.535 1.00 0.00 C ATOM 61 CE1 TYR A 42 -15.240 -5.648 -3.811 1.00 0.00 C ATOM 62 CE2 TYR A 42 -14.590 -7.880 -3.312 1.00 0.00 C ATOM 63 CZ TYR A 42 -15.586 -6.933 -3.447 1.00 0.00 C ATOM 64 OH TYR A 42 -16.906 -7.268 -3.227 1.00 0.00 O ATOM 0 HA TYR A 42 -11.917 -5.318 -6.219 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -10.806 -6.577 -3.639 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -11.262 -4.891 -3.781 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -13.665 -4.306 -4.318 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -12.502 -8.296 -3.424 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -16.008 -4.897 -3.922 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -14.846 -8.890 -3.029 1.00 0.00 H new ATOM 0 HH TYR A 42 -16.966 -8.214 -2.980 1.00 0.00 H new ATOM 74 N SER A 43 -9.563 -5.083 -7.180 1.00 0.00 N ATOM 75 CA SER A 43 -8.207 -4.573 -7.564 1.00 0.00 C ATOM 76 C SER A 43 -8.259 -3.084 -7.876 1.00 0.00 C ATOM 77 O SER A 43 -8.235 -2.689 -9.025 1.00 0.00 O ATOM 78 CB SER A 43 -7.759 -5.320 -8.827 1.00 0.00 C ATOM 79 OG SER A 43 -6.482 -4.772 -9.120 1.00 0.00 O ATOM 0 H SER A 43 -10.244 -5.114 -7.939 1.00 0.00 H new ATOM 0 HA SER A 43 -7.515 -4.735 -6.738 1.00 0.00 H new ATOM 0 HB2 SER A 43 -7.701 -6.395 -8.655 1.00 0.00 H new ATOM 0 HB3 SER A 43 -8.457 -5.166 -9.650 1.00 0.00 H new ATOM 0 HG SER A 43 -6.118 -5.201 -9.923 1.00 0.00 H new ATOM 85 N CYS A 44 -8.330 -2.275 -6.846 1.00 0.00 N ATOM 86 CA CYS A 44 -8.384 -0.807 -7.076 1.00 0.00 C ATOM 87 C CYS A 44 -7.348 -0.390 -8.122 1.00 0.00 C ATOM 88 O CYS A 44 -6.301 -0.999 -8.231 1.00 0.00 O ATOM 89 CB CYS A 44 -8.065 -0.103 -5.746 1.00 0.00 C ATOM 90 SG CYS A 44 -7.625 1.645 -5.818 1.00 0.00 S ATOM 0 H CYS A 44 -8.352 -2.568 -5.869 1.00 0.00 H new ATOM 0 HA CYS A 44 -9.375 -0.530 -7.437 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -8.932 -0.206 -5.094 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -7.243 -0.638 -5.270 1.00 0.00 H new ATOM 0 HG CYS A 44 -7.597 2.135 -4.614 1.00 0.00 H new ATOM 95 N ASP A 45 -7.660 0.643 -8.877 1.00 0.00 N ATOM 96 CA ASP A 45 -6.702 1.121 -9.932 1.00 0.00 C ATOM 97 C ASP A 45 -6.499 2.628 -9.851 1.00 0.00 C ATOM 98 O ASP A 45 -6.593 3.323 -10.843 1.00 0.00 O ATOM 99 CB ASP A 45 -7.300 0.784 -11.307 1.00 0.00 C ATOM 100 CG ASP A 45 -6.297 1.153 -12.402 1.00 0.00 C ATOM 101 OD1 ASP A 45 -5.138 1.292 -12.049 1.00 0.00 O ATOM 102 OD2 ASP A 45 -6.747 1.274 -13.529 1.00 0.00 O ATOM 0 H ASP A 45 -8.530 1.172 -8.809 1.00 0.00 H new ATOM 0 HA ASP A 45 -5.739 0.633 -9.781 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -7.540 -0.278 -11.361 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -8.232 1.329 -11.454 1.00 0.00 H new ATOM 107 N HIS A 46 -6.224 3.111 -8.666 1.00 0.00 N ATOM 108 CA HIS A 46 -6.009 4.576 -8.498 1.00 0.00 C ATOM 109 C HIS A 46 -4.522 4.930 -8.807 1.00 0.00 C ATOM 110 O HIS A 46 -3.636 4.176 -8.458 1.00 0.00 O ATOM 111 CB HIS A 46 -6.323 4.918 -7.021 1.00 0.00 C ATOM 112 CG HIS A 46 -5.796 6.316 -6.674 1.00 0.00 C ATOM 113 ND1 HIS A 46 -6.468 7.367 -6.727 1.00 0.00 N ATOM 114 CD2 HIS A 46 -4.543 6.702 -6.240 1.00 0.00 C ATOM 115 CE1 HIS A 46 -5.783 8.375 -6.377 1.00 0.00 C ATOM 116 NE2 HIS A 46 -4.533 8.049 -6.046 1.00 0.00 N ATOM 0 H HIS A 46 -6.140 2.557 -7.814 1.00 0.00 H new ATOM 0 HA HIS A 46 -6.649 5.141 -9.176 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -7.399 4.875 -6.852 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -5.867 4.177 -6.364 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -3.705 6.040 -6.080 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -6.168 9.384 -6.350 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -3.771 8.650 -5.731 1.00 0.00 H new ATOM 124 N PRO A 47 -4.266 6.078 -9.461 1.00 0.00 N ATOM 125 CA PRO A 47 -2.887 6.465 -9.781 1.00 0.00 C ATOM 126 C PRO A 47 -2.013 6.522 -8.518 1.00 0.00 C ATOM 127 O PRO A 47 -2.330 7.214 -7.572 1.00 0.00 O ATOM 128 CB PRO A 47 -3.004 7.885 -10.431 1.00 0.00 C ATOM 129 CG PRO A 47 -4.526 8.262 -10.446 1.00 0.00 C ATOM 130 CD PRO A 47 -5.305 7.035 -9.906 1.00 0.00 C ATOM 0 HA PRO A 47 -2.413 5.742 -10.445 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -2.431 8.617 -9.862 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -2.599 7.880 -11.443 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -4.712 9.139 -9.826 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -4.851 8.511 -11.456 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -5.960 7.317 -9.081 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -5.937 6.598 -10.680 1.00 0.00 H new ATOM 138 N GLY A 48 -0.923 5.794 -8.538 1.00 0.00 N ATOM 139 CA GLY A 48 -0.010 5.788 -7.349 1.00 0.00 C ATOM 140 C GLY A 48 -0.418 4.691 -6.363 1.00 0.00 C ATOM 141 O GLY A 48 0.026 4.674 -5.232 1.00 0.00 O ATOM 0 H GLY A 48 -0.627 5.208 -9.318 1.00 0.00 H new ATOM 0 HA2 GLY A 48 1.018 5.629 -7.674 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -0.041 6.759 -6.855 1.00 0.00 H new ATOM 145 N CYS A 49 -1.258 3.796 -6.814 1.00 0.00 N ATOM 146 CA CYS A 49 -1.712 2.689 -5.922 1.00 0.00 C ATOM 147 C CYS A 49 -0.812 1.473 -6.058 1.00 0.00 C ATOM 148 O CYS A 49 -0.071 1.346 -7.013 1.00 0.00 O ATOM 149 CB CYS A 49 -3.130 2.292 -6.339 1.00 0.00 C ATOM 150 SG CYS A 49 -3.947 1.006 -5.368 1.00 0.00 S ATOM 0 H CYS A 49 -1.647 3.784 -7.757 1.00 0.00 H new ATOM 0 HA CYS A 49 -1.680 3.032 -4.888 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -3.754 3.185 -6.309 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -3.097 1.962 -7.377 1.00 0.00 H new ATOM 0 HG CYS A 49 -5.236 1.159 -5.443 1.00 0.00 H new ATOM 155 N ASP A 50 -0.892 0.598 -5.096 1.00 0.00 N ATOM 156 CA ASP A 50 -0.049 -0.620 -5.148 1.00 0.00 C ATOM 157 C ASP A 50 -0.462 -1.622 -4.074 1.00 0.00 C ATOM 158 O ASP A 50 0.376 -2.248 -3.456 1.00 0.00 O ATOM 159 CB ASP A 50 1.411 -0.209 -4.902 1.00 0.00 C ATOM 160 CG ASP A 50 1.533 0.411 -3.509 1.00 0.00 C ATOM 161 OD1 ASP A 50 0.510 0.872 -3.031 1.00 0.00 O ATOM 162 OD2 ASP A 50 2.643 0.390 -3.003 1.00 0.00 O ATOM 0 H ASP A 50 -1.502 0.675 -4.282 1.00 0.00 H new ATOM 0 HA ASP A 50 -0.169 -1.090 -6.124 1.00 0.00 H new ATOM 0 HB2 ASP A 50 2.064 -1.078 -4.985 1.00 0.00 H new ATOM 0 HB3 ASP A 50 1.733 0.505 -5.660 1.00 0.00 H new ATOM 167 N LYS A 51 -1.756 -1.763 -3.871 1.00 0.00 N ATOM 168 CA LYS A 51 -2.245 -2.728 -2.833 1.00 0.00 C ATOM 169 C LYS A 51 -3.492 -3.465 -3.315 1.00 0.00 C ATOM 170 O LYS A 51 -4.575 -2.915 -3.333 1.00 0.00 O ATOM 171 CB LYS A 51 -2.593 -1.946 -1.553 1.00 0.00 C ATOM 172 CG LYS A 51 -1.440 -0.971 -1.219 1.00 0.00 C ATOM 173 CD LYS A 51 -1.501 -0.571 0.267 1.00 0.00 C ATOM 174 CE LYS A 51 -2.694 0.360 0.494 1.00 0.00 C ATOM 175 NZ LYS A 51 -2.719 0.840 1.906 1.00 0.00 N ATOM 0 H LYS A 51 -2.485 -1.257 -4.374 1.00 0.00 H new ATOM 0 HA LYS A 51 -1.461 -3.460 -2.640 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -3.522 -1.394 -1.692 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -2.753 -2.636 -0.724 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -0.481 -1.440 -1.439 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -1.511 -0.082 -1.846 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -1.595 -1.460 0.891 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -0.576 -0.073 0.559 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -2.634 1.211 -0.185 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -3.622 -0.165 0.265 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -3.534 1.471 2.044 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -2.799 0.026 2.548 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -1.841 1.359 2.112 1.00 0.00 H new ATOM 189 N ALA A 52 -3.311 -4.704 -3.699 1.00 0.00 N ATOM 190 CA ALA A 52 -4.469 -5.503 -4.185 1.00 0.00 C ATOM 191 C ALA A 52 -5.333 -5.963 -3.028 1.00 0.00 C ATOM 192 O ALA A 52 -4.949 -5.857 -1.879 1.00 0.00 O ATOM 193 CB ALA A 52 -3.929 -6.740 -4.920 1.00 0.00 C ATOM 0 H ALA A 52 -2.415 -5.192 -3.696 1.00 0.00 H new ATOM 0 HA ALA A 52 -5.074 -4.884 -4.847 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -4.763 -7.340 -5.284 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -3.314 -6.423 -5.763 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -3.326 -7.336 -4.235 1.00 0.00 H new ATOM 199 N PHE A 53 -6.492 -6.470 -3.351 1.00 0.00 N ATOM 200 CA PHE A 53 -7.414 -6.951 -2.277 1.00 0.00 C ATOM 201 C PHE A 53 -8.277 -8.108 -2.754 1.00 0.00 C ATOM 202 O PHE A 53 -8.440 -8.322 -3.939 1.00 0.00 O ATOM 203 CB PHE A 53 -8.336 -5.790 -1.891 1.00 0.00 C ATOM 204 CG PHE A 53 -7.501 -4.684 -1.248 1.00 0.00 C ATOM 205 CD1 PHE A 53 -7.065 -4.799 0.060 1.00 0.00 C ATOM 206 CD2 PHE A 53 -7.163 -3.554 -1.972 1.00 0.00 C ATOM 207 CE1 PHE A 53 -6.304 -3.800 0.632 1.00 0.00 C ATOM 208 CE2 PHE A 53 -6.403 -2.560 -1.398 1.00 0.00 C ATOM 209 CZ PHE A 53 -5.974 -2.682 -0.098 1.00 0.00 C ATOM 0 H PHE A 53 -6.840 -6.572 -4.304 1.00 0.00 H new ATOM 0 HA PHE A 53 -6.816 -7.295 -1.433 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -8.851 -5.409 -2.773 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -9.104 -6.133 -1.198 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -7.322 -5.675 0.637 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -7.498 -3.451 -2.994 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -5.967 -3.896 1.654 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -6.143 -1.682 -1.971 1.00 0.00 H new ATOM 0 HZ PHE A 53 -5.378 -1.901 0.350 1.00 0.00 H new ATOM 219 N VAL A 54 -8.818 -8.837 -1.802 1.00 0.00 N ATOM 220 CA VAL A 54 -9.691 -10.005 -2.139 1.00 0.00 C ATOM 221 C VAL A 54 -11.077 -9.798 -1.546 1.00 0.00 C ATOM 222 O VAL A 54 -12.065 -10.252 -2.088 1.00 0.00 O ATOM 223 CB VAL A 54 -9.072 -11.267 -1.514 1.00 0.00 C ATOM 224 CG1 VAL A 54 -9.953 -12.475 -1.841 1.00 0.00 C ATOM 225 CG2 VAL A 54 -7.677 -11.488 -2.101 1.00 0.00 C ATOM 0 H VAL A 54 -8.690 -8.670 -0.804 1.00 0.00 H new ATOM 0 HA VAL A 54 -9.770 -10.107 -3.221 1.00 0.00 H new ATOM 0 HB VAL A 54 -9.001 -11.145 -0.433 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -9.518 -13.372 -1.400 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -10.952 -12.318 -1.434 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -10.017 -12.597 -2.922 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -7.234 -12.382 -1.661 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -7.753 -11.615 -3.181 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -7.048 -10.625 -1.880 1.00 0.00 H new ATOM 235 N ARG A 55 -11.119 -9.110 -0.430 1.00 0.00 N ATOM 236 CA ARG A 55 -12.426 -8.849 0.235 1.00 0.00 C ATOM 237 C ARG A 55 -13.050 -7.562 -0.298 1.00 0.00 C ATOM 238 O ARG A 55 -12.472 -6.890 -1.129 1.00 0.00 O ATOM 239 CB ARG A 55 -12.172 -8.688 1.741 1.00 0.00 C ATOM 240 CG ARG A 55 -11.740 -10.036 2.325 1.00 0.00 C ATOM 241 CD ARG A 55 -11.212 -9.821 3.746 1.00 0.00 C ATOM 242 NE ARG A 55 -10.711 -11.120 4.279 1.00 0.00 N ATOM 243 CZ ARG A 55 -9.663 -11.676 3.734 1.00 0.00 C ATOM 244 NH1 ARG A 55 -8.475 -11.290 4.112 1.00 0.00 N ATOM 245 NH2 ARG A 55 -9.838 -12.601 2.830 1.00 0.00 N ATOM 0 H ARG A 55 -10.305 -8.721 0.045 1.00 0.00 H new ATOM 0 HA ARG A 55 -13.106 -9.678 0.037 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -11.399 -7.939 1.914 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -13.075 -8.335 2.239 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -12.582 -10.728 2.338 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -10.968 -10.486 1.701 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -10.411 -9.082 3.742 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -12.003 -9.431 4.387 1.00 0.00 H new ATOM 0 HE ARG A 55 -11.183 -11.571 5.063 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -8.376 -10.565 4.823 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -7.645 -11.713 3.697 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -10.782 -12.878 2.560 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -9.031 -13.047 2.393 1.00 0.00 H new ATOM 259 N ASN A 56 -14.222 -7.237 0.194 1.00 0.00 N ATOM 260 CA ASN A 56 -14.906 -5.990 -0.276 1.00 0.00 C ATOM 261 C ASN A 56 -14.606 -4.806 0.635 1.00 0.00 C ATOM 262 O ASN A 56 -14.029 -3.826 0.208 1.00 0.00 O ATOM 263 CB ASN A 56 -16.422 -6.243 -0.262 1.00 0.00 C ATOM 264 CG ASN A 56 -17.148 -5.002 -0.787 1.00 0.00 C ATOM 265 OD1 ASN A 56 -16.692 -4.342 -1.700 1.00 0.00 O ATOM 266 ND2 ASN A 56 -18.279 -4.650 -0.238 1.00 0.00 N ATOM 0 H ASN A 56 -14.731 -7.776 0.895 1.00 0.00 H new ATOM 0 HA ASN A 56 -14.545 -5.751 -1.276 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -16.663 -7.108 -0.880 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -16.755 -6.472 0.751 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -18.775 -3.825 -0.576 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -18.667 -5.200 0.529 1.00 0.00 H new ATOM 273 N HIS A 57 -15.005 -4.913 1.877 1.00 0.00 N ATOM 274 CA HIS A 57 -14.748 -3.796 2.827 1.00 0.00 C ATOM 275 C HIS A 57 -13.321 -3.253 2.662 1.00 0.00 C ATOM 276 O HIS A 57 -13.103 -2.061 2.707 1.00 0.00 O ATOM 277 CB HIS A 57 -14.996 -4.332 4.290 1.00 0.00 C ATOM 278 CG HIS A 57 -13.683 -4.448 5.095 1.00 0.00 C ATOM 279 ND1 HIS A 57 -12.835 -5.354 4.956 1.00 0.00 N ATOM 280 CD2 HIS A 57 -13.189 -3.632 6.095 1.00 0.00 C ATOM 281 CE1 HIS A 57 -11.860 -5.204 5.755 1.00 0.00 C ATOM 282 NE2 HIS A 57 -11.997 -4.126 6.526 1.00 0.00 N ATOM 0 H HIS A 57 -15.493 -5.719 2.269 1.00 0.00 H new ATOM 0 HA HIS A 57 -15.424 -2.966 2.622 1.00 0.00 H new ATOM 0 HB2 HIS A 57 -15.682 -3.663 4.810 1.00 0.00 H new ATOM 0 HB3 HIS A 57 -15.479 -5.308 4.241 1.00 0.00 H new ATOM 0 HD1 HIS A 57 -12.916 -6.118 4.285 1.00 0.00 H new ATOM 0 HD2 HIS A 57 -13.672 -2.744 6.474 1.00 0.00 H new ATOM 0 HE1 HIS A 57 -11.015 -5.875 5.804 1.00 0.00 H new ATOM 290 N ASP A 58 -12.384 -4.137 2.469 1.00 0.00 N ATOM 291 CA ASP A 58 -10.986 -3.676 2.301 1.00 0.00 C ATOM 292 C ASP A 58 -10.913 -2.585 1.239 1.00 0.00 C ATOM 293 O ASP A 58 -10.348 -1.535 1.462 1.00 0.00 O ATOM 294 CB ASP A 58 -10.131 -4.866 1.851 1.00 0.00 C ATOM 295 CG ASP A 58 -10.042 -5.883 2.989 1.00 0.00 C ATOM 296 OD1 ASP A 58 -11.100 -6.242 3.476 1.00 0.00 O ATOM 297 OD2 ASP A 58 -8.921 -6.243 3.306 1.00 0.00 O ATOM 0 H ASP A 58 -12.526 -5.146 2.421 1.00 0.00 H new ATOM 0 HA ASP A 58 -10.622 -3.275 3.247 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -10.569 -5.330 0.967 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -9.133 -4.527 1.572 1.00 0.00 H new ATOM 302 N LEU A 59 -11.493 -2.858 0.100 1.00 0.00 N ATOM 303 CA LEU A 59 -11.472 -1.853 -0.995 1.00 0.00 C ATOM 304 C LEU A 59 -12.161 -0.566 -0.538 1.00 0.00 C ATOM 305 O LEU A 59 -11.810 0.515 -0.963 1.00 0.00 O ATOM 306 CB LEU A 59 -12.237 -2.470 -2.211 1.00 0.00 C ATOM 307 CG LEU A 59 -11.553 -2.085 -3.548 1.00 0.00 C ATOM 308 CD1 LEU A 59 -11.590 -0.553 -3.712 1.00 0.00 C ATOM 309 CD2 LEU A 59 -10.067 -2.602 -3.579 1.00 0.00 C ATOM 0 H LEU A 59 -11.977 -3.729 -0.116 1.00 0.00 H new ATOM 0 HA LEU A 59 -10.447 -1.606 -1.272 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -12.268 -3.555 -2.113 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -13.269 -2.120 -2.212 1.00 0.00 H new ATOM 0 HG LEU A 59 -12.090 -2.553 -4.373 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -11.110 -0.276 -4.651 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -12.626 -0.213 -3.719 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -11.060 -0.085 -2.882 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -9.604 -2.322 -4.525 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -9.509 -2.155 -2.756 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -10.057 -3.687 -3.477 1.00 0.00 H new ATOM 321 N ILE A 60 -13.129 -0.708 0.325 1.00 0.00 N ATOM 322 CA ILE A 60 -13.839 0.495 0.812 1.00 0.00 C ATOM 323 C ILE A 60 -12.951 1.281 1.763 1.00 0.00 C ATOM 324 O ILE A 60 -12.864 2.490 1.680 1.00 0.00 O ATOM 325 CB ILE A 60 -15.101 0.052 1.552 1.00 0.00 C ATOM 326 CG1 ILE A 60 -15.882 -0.933 0.685 1.00 0.00 C ATOM 327 CG2 ILE A 60 -15.982 1.291 1.805 1.00 0.00 C ATOM 328 CD1 ILE A 60 -17.227 -1.259 1.355 1.00 0.00 C ATOM 0 H ILE A 60 -13.452 -1.597 0.707 1.00 0.00 H new ATOM 0 HA ILE A 60 -14.098 1.131 -0.035 1.00 0.00 H new ATOM 0 HB ILE A 60 -14.828 -0.424 2.494 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -16.051 -0.507 -0.304 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -15.304 -1.846 0.544 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -16.888 0.992 2.333 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -15.431 2.012 2.409 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -16.251 1.747 0.852 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -17.782 -1.962 0.734 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -17.048 -1.703 2.334 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -17.806 -0.343 1.473 1.00 0.00 H new ATOM 340 N ARG A 61 -12.306 0.581 2.651 1.00 0.00 N ATOM 341 CA ARG A 61 -11.418 1.269 3.615 1.00 0.00 C ATOM 342 C ARG A 61 -10.122 1.672 2.931 1.00 0.00 C ATOM 343 O ARG A 61 -9.430 2.566 3.377 1.00 0.00 O ATOM 344 CB ARG A 61 -11.088 0.297 4.760 1.00 0.00 C ATOM 345 CG ARG A 61 -12.391 -0.236 5.371 1.00 0.00 C ATOM 346 CD ARG A 61 -13.162 0.914 6.034 1.00 0.00 C ATOM 347 NE ARG A 61 -14.090 0.344 7.051 1.00 0.00 N ATOM 348 CZ ARG A 61 -14.859 1.144 7.738 1.00 0.00 C ATOM 349 NH1 ARG A 61 -14.696 2.433 7.619 1.00 0.00 N ATOM 350 NH2 ARG A 61 -15.764 0.627 8.523 1.00 0.00 N ATOM 0 H ARG A 61 -12.357 -0.433 2.748 1.00 0.00 H new ATOM 0 HA ARG A 61 -11.918 2.159 3.997 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -10.484 -0.530 4.386 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -10.497 0.804 5.523 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -13.004 -0.699 4.597 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -12.169 -1.009 6.107 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -12.469 1.612 6.504 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -13.721 1.475 5.285 1.00 0.00 H new ATOM 0 HE ARG A 61 -14.124 -0.663 7.209 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -13.976 2.801 6.997 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -15.288 3.073 8.148 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -15.861 -0.386 8.592 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -16.374 1.236 9.068 1.00 0.00 H new ATOM 364 N HIS A 62 -9.815 0.996 1.849 1.00 0.00 N ATOM 365 CA HIS A 62 -8.566 1.313 1.106 1.00 0.00 C ATOM 366 C HIS A 62 -8.802 2.451 0.101 1.00 0.00 C ATOM 367 O HIS A 62 -7.961 3.311 -0.071 1.00 0.00 O ATOM 368 CB HIS A 62 -8.116 0.034 0.354 1.00 0.00 C ATOM 369 CG HIS A 62 -7.119 0.396 -0.749 1.00 0.00 C ATOM 370 ND1 HIS A 62 -5.876 0.337 -0.638 1.00 0.00 N ATOM 371 CD2 HIS A 62 -7.356 0.902 -2.010 1.00 0.00 C ATOM 372 CE1 HIS A 62 -5.297 0.758 -1.683 1.00 0.00 C ATOM 373 NE2 HIS A 62 -6.162 1.147 -2.617 1.00 0.00 N ATOM 0 H HIS A 62 -10.377 0.242 1.454 1.00 0.00 H new ATOM 0 HA HIS A 62 -7.797 1.638 1.806 1.00 0.00 H new ATOM 0 HB2 HIS A 62 -7.659 -0.666 1.053 1.00 0.00 H new ATOM 0 HB3 HIS A 62 -8.982 -0.467 -0.078 1.00 0.00 H new ATOM 0 HD2 HIS A 62 -8.329 1.075 -2.445 1.00 0.00 H new ATOM 0 HE1 HIS A 62 -4.224 0.797 -1.803 1.00 0.00 H new ATOM 0 HE2 HIS A 62 -5.978 1.529 -3.545 1.00 0.00 H new ATOM 381 N LYS A 63 -9.939 2.432 -0.541 1.00 0.00 N ATOM 382 CA LYS A 63 -10.233 3.500 -1.528 1.00 0.00 C ATOM 383 C LYS A 63 -10.320 4.865 -0.853 1.00 0.00 C ATOM 384 O LYS A 63 -9.805 5.842 -1.359 1.00 0.00 O ATOM 385 CB LYS A 63 -11.581 3.180 -2.192 1.00 0.00 C ATOM 386 CG LYS A 63 -11.962 4.324 -3.145 1.00 0.00 C ATOM 387 CD LYS A 63 -13.056 3.843 -4.111 1.00 0.00 C ATOM 388 CE LYS A 63 -14.339 3.540 -3.328 1.00 0.00 C ATOM 389 NZ LYS A 63 -14.664 4.658 -2.398 1.00 0.00 N ATOM 0 H LYS A 63 -10.668 1.729 -0.424 1.00 0.00 H new ATOM 0 HA LYS A 63 -9.430 3.536 -2.265 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -11.515 2.241 -2.741 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -12.352 3.052 -1.432 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -12.317 5.183 -2.576 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -11.086 4.652 -3.705 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -13.250 4.606 -4.865 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -12.721 2.950 -4.639 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -15.166 3.385 -4.021 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -14.217 2.615 -2.764 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -15.651 4.571 -2.083 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -14.032 4.618 -1.573 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -14.536 5.566 -2.889 1.00 0.00 H new ATOM 403 N LYS A 64 -10.970 4.912 0.276 1.00 0.00 N ATOM 404 CA LYS A 64 -11.093 6.208 0.987 1.00 0.00 C ATOM 405 C LYS A 64 -9.721 6.722 1.408 1.00 0.00 C ATOM 406 O LYS A 64 -9.581 7.851 1.833 1.00 0.00 O ATOM 407 CB LYS A 64 -11.953 5.995 2.246 1.00 0.00 C ATOM 408 CG LYS A 64 -13.411 5.745 1.832 1.00 0.00 C ATOM 409 CD LYS A 64 -14.324 5.914 3.054 1.00 0.00 C ATOM 410 CE LYS A 64 -13.825 5.018 4.194 1.00 0.00 C ATOM 411 NZ LYS A 64 -14.891 4.842 5.220 1.00 0.00 N ATOM 0 H LYS A 64 -11.416 4.116 0.731 1.00 0.00 H new ATOM 0 HA LYS A 64 -11.552 6.939 0.321 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -11.576 5.148 2.818 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -11.892 6.870 2.894 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -13.703 6.443 1.047 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -13.517 4.741 1.421 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -14.332 6.956 3.373 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -15.350 5.652 2.794 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -13.528 4.047 3.798 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -12.940 5.460 4.652 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -14.464 4.521 6.113 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -15.377 5.748 5.375 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -15.577 4.133 4.890 1.00 0.00 H new