USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=6 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 160:sc= -0.244 USER MOD Set 1.2: A 49 CYS SG : rot -171:sc= 0.35 USER MOD Set 1.3: A 62 HIS : no HD1:sc= -3.06 K(o=-3,f=-4.8!) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 SER OG : rot 56:sc= 0.724 USER MOD Single : A 46 HIS : no HD1:sc= -1.78 K(o=-1.8,f=-2.6!) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 ASN : amide:sc= -0.301 X(o=-0.3,f=0) USER MOD Single : A 57 HIS : no HD1:sc= -0.504 X(o=-0.5,f=-0.61) USER MOD Single : A 63 LYS NZ :NH3+ 156:sc= -0.215 (180deg=-1.04) USER MOD Single : A 64 LYS NZ :NH3+ -157:sc= -0.0343 (180deg=-0.387) USER MOD ----------------------------------------------------------------- ATOM 53 N TYR A 42 -8.900 -8.028 -6.060 1.00 0.00 N ATOM 54 CA TYR A 42 -9.428 -6.626 -5.792 1.00 0.00 C ATOM 55 C TYR A 42 -8.353 -5.560 -5.935 1.00 0.00 C ATOM 56 O TYR A 42 -7.876 -5.009 -4.964 1.00 0.00 O ATOM 57 CB TYR A 42 -10.006 -6.574 -4.351 1.00 0.00 C ATOM 58 CG TYR A 42 -11.444 -7.094 -4.353 1.00 0.00 C ATOM 59 CD1 TYR A 42 -12.487 -6.249 -4.669 1.00 0.00 C ATOM 60 CD2 TYR A 42 -11.720 -8.404 -4.028 1.00 0.00 C ATOM 61 CE1 TYR A 42 -13.787 -6.706 -4.660 1.00 0.00 C ATOM 62 CE2 TYR A 42 -13.021 -8.862 -4.018 1.00 0.00 C ATOM 63 CZ TYR A 42 -14.065 -8.017 -4.335 1.00 0.00 C ATOM 64 OH TYR A 42 -15.365 -8.476 -4.325 1.00 0.00 O ATOM 0 HA TYR A 42 -10.198 -6.415 -6.534 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -9.392 -7.176 -3.681 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -9.979 -5.551 -3.975 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -12.283 -5.220 -4.926 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -10.912 -9.077 -3.779 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -14.594 -6.033 -4.909 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -13.224 -9.891 -3.760 1.00 0.00 H new ATOM 0 HH TYR A 42 -15.375 -9.423 -4.075 1.00 0.00 H new ATOM 74 N SER A 43 -7.987 -5.309 -7.150 1.00 0.00 N ATOM 75 CA SER A 43 -6.938 -4.281 -7.414 1.00 0.00 C ATOM 76 C SER A 43 -7.551 -2.897 -7.609 1.00 0.00 C ATOM 77 O SER A 43 -8.016 -2.569 -8.682 1.00 0.00 O ATOM 78 CB SER A 43 -6.200 -4.673 -8.700 1.00 0.00 C ATOM 79 OG SER A 43 -7.238 -4.983 -9.617 1.00 0.00 O ATOM 0 H SER A 43 -8.365 -5.768 -7.979 1.00 0.00 H new ATOM 0 HA SER A 43 -6.263 -4.240 -6.559 1.00 0.00 H new ATOM 0 HB2 SER A 43 -5.576 -3.857 -9.066 1.00 0.00 H new ATOM 0 HB3 SER A 43 -5.544 -5.528 -8.538 1.00 0.00 H new ATOM 0 HG SER A 43 -7.842 -4.216 -9.699 1.00 0.00 H new ATOM 85 N CYS A 44 -7.542 -2.110 -6.564 1.00 0.00 N ATOM 86 CA CYS A 44 -8.120 -0.743 -6.674 1.00 0.00 C ATOM 87 C CYS A 44 -7.540 -0.027 -7.885 1.00 0.00 C ATOM 88 O CYS A 44 -6.518 -0.428 -8.407 1.00 0.00 O ATOM 89 CB CYS A 44 -7.761 0.034 -5.394 1.00 0.00 C ATOM 90 SG CYS A 44 -7.367 1.789 -5.551 1.00 0.00 S ATOM 0 H CYS A 44 -7.163 -2.354 -5.649 1.00 0.00 H new ATOM 0 HA CYS A 44 -9.202 -0.804 -6.792 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -8.597 -0.060 -4.701 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -6.906 -0.460 -4.932 1.00 0.00 H new ATOM 0 HG CYS A 44 -7.508 2.370 -4.397 1.00 0.00 H new ATOM 95 N ASP A 45 -8.206 1.027 -8.315 1.00 0.00 N ATOM 96 CA ASP A 45 -7.705 1.797 -9.514 1.00 0.00 C ATOM 97 C ASP A 45 -7.405 3.263 -9.187 1.00 0.00 C ATOM 98 O ASP A 45 -7.881 4.152 -9.864 1.00 0.00 O ATOM 99 CB ASP A 45 -8.801 1.762 -10.592 1.00 0.00 C ATOM 100 CG ASP A 45 -10.086 2.378 -10.030 1.00 0.00 C ATOM 101 OD1 ASP A 45 -10.834 1.621 -9.433 1.00 0.00 O ATOM 102 OD2 ASP A 45 -10.248 3.571 -10.233 1.00 0.00 O ATOM 0 H ASP A 45 -9.064 1.385 -7.895 1.00 0.00 H new ATOM 0 HA ASP A 45 -6.777 1.333 -9.849 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -8.476 2.313 -11.475 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -8.984 0.735 -10.907 1.00 0.00 H new ATOM 107 N HIS A 46 -6.622 3.500 -8.156 1.00 0.00 N ATOM 108 CA HIS A 46 -6.293 4.912 -7.797 1.00 0.00 C ATOM 109 C HIS A 46 -4.989 5.324 -8.539 1.00 0.00 C ATOM 110 O HIS A 46 -4.078 4.526 -8.641 1.00 0.00 O ATOM 111 CB HIS A 46 -6.055 4.967 -6.267 1.00 0.00 C ATOM 112 CG HIS A 46 -5.404 6.301 -5.881 1.00 0.00 C ATOM 113 ND1 HIS A 46 -6.024 7.353 -5.622 1.00 0.00 N ATOM 114 CD2 HIS A 46 -4.070 6.620 -5.748 1.00 0.00 C ATOM 115 CE1 HIS A 46 -5.233 8.304 -5.345 1.00 0.00 C ATOM 116 NE2 HIS A 46 -3.956 7.931 -5.399 1.00 0.00 N ATOM 0 H HIS A 46 -6.205 2.786 -7.559 1.00 0.00 H new ATOM 0 HA HIS A 46 -7.101 5.587 -8.080 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -7.002 4.850 -5.740 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -5.415 4.139 -5.961 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -3.246 5.938 -5.897 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -5.558 9.303 -5.094 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -3.115 8.482 -5.225 1.00 0.00 H new ATOM 124 N PRO A 47 -4.906 6.562 -9.050 1.00 0.00 N ATOM 125 CA PRO A 47 -3.701 6.995 -9.758 1.00 0.00 C ATOM 126 C PRO A 47 -2.425 6.612 -9.002 1.00 0.00 C ATOM 127 O PRO A 47 -1.969 7.329 -8.132 1.00 0.00 O ATOM 128 CB PRO A 47 -3.844 8.545 -9.880 1.00 0.00 C ATOM 129 CG PRO A 47 -5.311 8.902 -9.455 1.00 0.00 C ATOM 130 CD PRO A 47 -5.966 7.590 -8.942 1.00 0.00 C ATOM 0 HA PRO A 47 -3.612 6.512 -10.731 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -3.122 9.051 -9.239 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -3.647 8.872 -10.901 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -5.312 9.664 -8.676 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -5.869 9.308 -10.299 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -6.308 7.697 -7.913 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -6.836 7.323 -9.541 1.00 0.00 H new ATOM 138 N GLY A 48 -1.874 5.477 -9.359 1.00 0.00 N ATOM 139 CA GLY A 48 -0.622 5.009 -8.685 1.00 0.00 C ATOM 140 C GLY A 48 -0.945 4.144 -7.463 1.00 0.00 C ATOM 141 O GLY A 48 -0.889 4.608 -6.343 1.00 0.00 O ATOM 0 H GLY A 48 -2.235 4.857 -10.084 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -0.018 4.438 -9.390 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -0.027 5.869 -8.379 1.00 0.00 H new ATOM 145 N CYS A 49 -1.282 2.896 -7.701 1.00 0.00 N ATOM 146 CA CYS A 49 -1.608 1.993 -6.552 1.00 0.00 C ATOM 147 C CYS A 49 -1.295 0.536 -6.870 1.00 0.00 C ATOM 148 O CYS A 49 -1.439 0.091 -7.992 1.00 0.00 O ATOM 149 CB CYS A 49 -3.104 2.103 -6.248 1.00 0.00 C ATOM 150 SG CYS A 49 -3.768 1.006 -4.965 1.00 0.00 S ATOM 0 H CYS A 49 -1.344 2.471 -8.626 1.00 0.00 H new ATOM 0 HA CYS A 49 -1.001 2.301 -5.701 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -3.315 3.132 -5.956 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -3.652 1.914 -7.171 1.00 0.00 H new ATOM 0 HG CYS A 49 -5.065 1.090 -4.951 1.00 0.00 H new ATOM 155 N ASP A 50 -0.866 -0.179 -5.856 1.00 0.00 N ATOM 156 CA ASP A 50 -0.526 -1.623 -6.037 1.00 0.00 C ATOM 157 C ASP A 50 -0.976 -2.422 -4.819 1.00 0.00 C ATOM 158 O ASP A 50 -0.732 -3.609 -4.722 1.00 0.00 O ATOM 159 CB ASP A 50 1.000 -1.753 -6.170 1.00 0.00 C ATOM 160 CG ASP A 50 1.374 -3.234 -6.268 1.00 0.00 C ATOM 161 OD1 ASP A 50 1.345 -3.728 -7.383 1.00 0.00 O ATOM 162 OD2 ASP A 50 1.668 -3.789 -5.221 1.00 0.00 O ATOM 0 H ASP A 50 -0.737 0.178 -4.909 1.00 0.00 H new ATOM 0 HA ASP A 50 -1.028 -2.005 -6.926 1.00 0.00 H new ATOM 0 HB2 ASP A 50 1.346 -1.219 -7.055 1.00 0.00 H new ATOM 0 HB3 ASP A 50 1.492 -1.298 -5.310 1.00 0.00 H new ATOM 167 N LYS A 51 -1.632 -1.749 -3.909 1.00 0.00 N ATOM 168 CA LYS A 51 -2.110 -2.436 -2.689 1.00 0.00 C ATOM 169 C LYS A 51 -3.246 -3.398 -3.027 1.00 0.00 C ATOM 170 O LYS A 51 -4.402 -3.028 -3.020 1.00 0.00 O ATOM 171 CB LYS A 51 -2.615 -1.358 -1.712 1.00 0.00 C ATOM 172 CG LYS A 51 -1.413 -0.763 -0.948 1.00 0.00 C ATOM 173 CD LYS A 51 -1.809 0.585 -0.338 1.00 0.00 C ATOM 174 CE LYS A 51 -0.640 1.128 0.488 1.00 0.00 C ATOM 175 NZ LYS A 51 -0.950 2.497 0.992 1.00 0.00 N ATOM 0 H LYS A 51 -1.853 -0.755 -3.965 1.00 0.00 H new ATOM 0 HA LYS A 51 -1.300 -3.014 -2.244 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -3.140 -0.573 -2.257 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -3.329 -1.791 -1.011 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -1.092 -1.448 -0.164 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -0.568 -0.634 -1.624 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -2.072 1.291 -1.126 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -2.691 0.467 0.292 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -0.439 0.462 1.327 1.00 0.00 H new ATOM 0 HE3 LYS A 51 0.263 1.154 -0.122 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -0.147 2.851 1.550 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -1.120 3.133 0.187 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -1.800 2.462 1.591 1.00 0.00 H new ATOM 189 N ALA A 52 -2.887 -4.619 -3.315 1.00 0.00 N ATOM 190 CA ALA A 52 -3.918 -5.627 -3.657 1.00 0.00 C ATOM 191 C ALA A 52 -4.852 -5.884 -2.476 1.00 0.00 C ATOM 192 O ALA A 52 -4.585 -5.473 -1.364 1.00 0.00 O ATOM 193 CB ALA A 52 -3.191 -6.938 -4.054 1.00 0.00 C ATOM 0 H ALA A 52 -1.925 -4.958 -3.327 1.00 0.00 H new ATOM 0 HA ALA A 52 -4.528 -5.259 -4.482 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -3.928 -7.699 -4.311 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -2.547 -6.751 -4.913 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -2.586 -7.287 -3.217 1.00 0.00 H new ATOM 199 N PHE A 53 -5.933 -6.562 -2.751 1.00 0.00 N ATOM 200 CA PHE A 53 -6.913 -6.867 -1.664 1.00 0.00 C ATOM 201 C PHE A 53 -7.703 -8.139 -1.969 1.00 0.00 C ATOM 202 O PHE A 53 -7.512 -8.764 -2.987 1.00 0.00 O ATOM 203 CB PHE A 53 -7.904 -5.694 -1.586 1.00 0.00 C ATOM 204 CG PHE A 53 -7.245 -4.516 -0.876 1.00 0.00 C ATOM 205 CD1 PHE A 53 -7.224 -4.448 0.506 1.00 0.00 C ATOM 206 CD2 PHE A 53 -6.665 -3.497 -1.608 1.00 0.00 C ATOM 207 CE1 PHE A 53 -6.635 -3.375 1.141 1.00 0.00 C ATOM 208 CE2 PHE A 53 -6.076 -2.429 -0.971 1.00 0.00 C ATOM 209 CZ PHE A 53 -6.062 -2.368 0.402 1.00 0.00 C ATOM 0 H PHE A 53 -6.181 -6.917 -3.675 1.00 0.00 H new ATOM 0 HA PHE A 53 -6.373 -7.011 -0.728 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -8.215 -5.400 -2.588 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -8.803 -5.999 -1.050 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -7.671 -5.239 1.090 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -6.674 -3.539 -2.687 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -6.624 -3.326 2.220 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -5.624 -1.638 -1.551 1.00 0.00 H new ATOM 0 HZ PHE A 53 -5.600 -1.528 0.900 1.00 0.00 H new ATOM 219 N VAL A 54 -8.595 -8.488 -1.066 1.00 0.00 N ATOM 220 CA VAL A 54 -9.428 -9.718 -1.263 1.00 0.00 C ATOM 221 C VAL A 54 -10.874 -9.429 -0.915 1.00 0.00 C ATOM 222 O VAL A 54 -11.778 -9.757 -1.658 1.00 0.00 O ATOM 223 CB VAL A 54 -8.903 -10.823 -0.327 1.00 0.00 C ATOM 224 CG1 VAL A 54 -9.007 -10.372 1.141 1.00 0.00 C ATOM 225 CG2 VAL A 54 -9.733 -12.100 -0.535 1.00 0.00 C ATOM 0 H VAL A 54 -8.780 -7.974 -0.204 1.00 0.00 H new ATOM 0 HA VAL A 54 -9.366 -10.034 -2.304 1.00 0.00 H new ATOM 0 HB VAL A 54 -7.857 -11.021 -0.560 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -8.633 -11.162 1.792 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -8.413 -9.470 1.287 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -10.049 -10.164 1.385 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -9.365 -12.885 0.126 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -10.779 -11.895 -0.307 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -9.645 -12.427 -1.571 1.00 0.00 H new ATOM 235 N ARG A 55 -11.061 -8.821 0.210 1.00 0.00 N ATOM 236 CA ARG A 55 -12.439 -8.488 0.650 1.00 0.00 C ATOM 237 C ARG A 55 -12.974 -7.287 -0.130 1.00 0.00 C ATOM 238 O ARG A 55 -12.215 -6.477 -0.625 1.00 0.00 O ATOM 239 CB ARG A 55 -12.388 -8.143 2.163 1.00 0.00 C ATOM 240 CG ARG A 55 -12.467 -9.459 3.007 1.00 0.00 C ATOM 241 CD ARG A 55 -11.534 -9.359 4.227 1.00 0.00 C ATOM 242 NE ARG A 55 -11.847 -8.112 4.982 1.00 0.00 N ATOM 243 CZ ARG A 55 -11.005 -7.682 5.883 1.00 0.00 C ATOM 244 NH1 ARG A 55 -9.725 -7.749 5.631 1.00 0.00 N ATOM 245 NH2 ARG A 55 -11.471 -7.197 7.003 1.00 0.00 N ATOM 0 H ARG A 55 -10.319 -8.537 0.850 1.00 0.00 H new ATOM 0 HA ARG A 55 -13.100 -9.335 0.469 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -11.467 -7.607 2.393 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -13.215 -7.482 2.423 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -13.492 -9.629 3.336 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -12.184 -10.313 2.392 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -11.662 -10.230 4.870 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -10.493 -9.351 3.904 1.00 0.00 H new ATOM 0 HE ARG A 55 -12.710 -7.600 4.797 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -9.399 -8.132 4.743 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -9.051 -7.418 6.322 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -12.478 -7.159 7.162 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -10.828 -6.857 7.718 1.00 0.00 H new ATOM 259 N ASN A 56 -14.271 -7.197 -0.227 1.00 0.00 N ATOM 260 CA ASN A 56 -14.869 -6.060 -0.968 1.00 0.00 C ATOM 261 C ASN A 56 -14.807 -4.782 -0.143 1.00 0.00 C ATOM 262 O ASN A 56 -14.218 -3.802 -0.556 1.00 0.00 O ATOM 263 CB ASN A 56 -16.342 -6.392 -1.259 1.00 0.00 C ATOM 264 CG ASN A 56 -17.008 -5.196 -1.941 1.00 0.00 C ATOM 265 OD1 ASN A 56 -18.124 -4.832 -1.632 1.00 0.00 O ATOM 266 ND2 ASN A 56 -16.356 -4.556 -2.873 1.00 0.00 N ATOM 0 H ASN A 56 -14.936 -7.859 0.173 1.00 0.00 H new ATOM 0 HA ASN A 56 -14.312 -5.905 -1.892 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -16.408 -7.272 -1.898 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -16.862 -6.632 -0.332 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -16.785 -3.755 -3.337 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -15.418 -4.857 -3.137 1.00 0.00 H new ATOM 273 N HIS A 57 -15.415 -4.813 1.010 1.00 0.00 N ATOM 274 CA HIS A 57 -15.400 -3.607 1.873 1.00 0.00 C ATOM 275 C HIS A 57 -13.991 -3.046 1.994 1.00 0.00 C ATOM 276 O HIS A 57 -13.804 -1.851 2.004 1.00 0.00 O ATOM 277 CB HIS A 57 -15.916 -4.002 3.271 1.00 0.00 C ATOM 278 CG HIS A 57 -17.058 -5.011 3.121 1.00 0.00 C ATOM 279 ND1 HIS A 57 -16.998 -6.211 3.459 1.00 0.00 N ATOM 280 CD2 HIS A 57 -18.332 -4.836 2.613 1.00 0.00 C ATOM 281 CE1 HIS A 57 -18.086 -6.817 3.225 1.00 0.00 C ATOM 282 NE2 HIS A 57 -19.005 -6.018 2.681 1.00 0.00 N ATOM 0 H HIS A 57 -15.917 -5.617 1.387 1.00 0.00 H new ATOM 0 HA HIS A 57 -16.036 -2.840 1.430 1.00 0.00 H new ATOM 0 HB2 HIS A 57 -15.108 -4.435 3.861 1.00 0.00 H new ATOM 0 HB3 HIS A 57 -16.264 -3.118 3.806 1.00 0.00 H new ATOM 0 HD2 HIS A 57 -18.730 -3.910 2.224 1.00 0.00 H new ATOM 0 HE1 HIS A 57 -18.251 -7.862 3.442 1.00 0.00 H new ATOM 0 HE2 HIS A 57 -19.959 -6.235 2.392 1.00 0.00 H new ATOM 290 N ASP A 58 -13.022 -3.917 2.092 1.00 0.00 N ATOM 291 CA ASP A 58 -11.628 -3.428 2.210 1.00 0.00 C ATOM 292 C ASP A 58 -11.334 -2.446 1.081 1.00 0.00 C ATOM 293 O ASP A 58 -10.796 -1.384 1.303 1.00 0.00 O ATOM 294 CB ASP A 58 -10.676 -4.633 2.100 1.00 0.00 C ATOM 295 CG ASP A 58 -10.650 -5.378 3.438 1.00 0.00 C ATOM 296 OD1 ASP A 58 -11.730 -5.571 3.971 1.00 0.00 O ATOM 297 OD2 ASP A 58 -9.552 -5.715 3.851 1.00 0.00 O ATOM 0 H ASP A 58 -13.137 -4.930 2.095 1.00 0.00 H new ATOM 0 HA ASP A 58 -11.489 -2.925 3.167 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -11.006 -5.301 1.305 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -9.673 -4.297 1.838 1.00 0.00 H new ATOM 302 N LEU A 59 -11.701 -2.831 -0.115 1.00 0.00 N ATOM 303 CA LEU A 59 -11.464 -1.945 -1.287 1.00 0.00 C ATOM 304 C LEU A 59 -12.212 -0.626 -1.088 1.00 0.00 C ATOM 305 O LEU A 59 -11.721 0.431 -1.430 1.00 0.00 O ATOM 306 CB LEU A 59 -12.019 -2.692 -2.547 1.00 0.00 C ATOM 307 CG LEU A 59 -11.175 -2.378 -3.810 1.00 0.00 C ATOM 308 CD1 LEU A 59 -11.252 -0.873 -4.122 1.00 0.00 C ATOM 309 CD2 LEU A 59 -9.687 -2.810 -3.600 1.00 0.00 C ATOM 0 H LEU A 59 -12.154 -3.720 -0.327 1.00 0.00 H new ATOM 0 HA LEU A 59 -10.404 -1.723 -1.407 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -12.017 -3.767 -2.365 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -13.055 -2.399 -2.718 1.00 0.00 H new ATOM 0 HG LEU A 59 -11.578 -2.941 -4.651 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -10.658 -0.655 -5.010 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -12.290 -0.591 -4.301 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -10.863 -0.306 -3.277 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -9.112 -2.581 -4.497 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -9.267 -2.269 -2.752 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -9.643 -3.881 -3.404 1.00 0.00 H new ATOM 321 N ILE A 60 -13.390 -0.717 -0.526 1.00 0.00 N ATOM 322 CA ILE A 60 -14.179 0.514 -0.298 1.00 0.00 C ATOM 323 C ILE A 60 -13.595 1.315 0.855 1.00 0.00 C ATOM 324 O ILE A 60 -13.697 2.525 0.888 1.00 0.00 O ATOM 325 CB ILE A 60 -15.619 0.115 0.041 1.00 0.00 C ATOM 326 CG1 ILE A 60 -16.219 -0.672 -1.132 1.00 0.00 C ATOM 327 CG2 ILE A 60 -16.445 1.402 0.260 1.00 0.00 C ATOM 328 CD1 ILE A 60 -17.644 -1.166 -0.775 1.00 0.00 C ATOM 0 H ILE A 60 -13.830 -1.585 -0.220 1.00 0.00 H new ATOM 0 HA ILE A 60 -14.154 1.130 -1.197 1.00 0.00 H new ATOM 0 HB ILE A 60 -15.634 -0.503 0.939 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -16.257 -0.041 -2.020 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -15.581 -1.523 -1.372 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -17.474 1.137 0.503 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -16.015 1.975 1.081 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -16.430 2.003 -0.649 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -18.057 -1.723 -1.616 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -17.596 -1.814 0.100 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -18.282 -0.310 -0.558 1.00 0.00 H new ATOM 340 N ARG A 61 -12.990 0.624 1.784 1.00 0.00 N ATOM 341 CA ARG A 61 -12.385 1.322 2.949 1.00 0.00 C ATOM 342 C ARG A 61 -10.953 1.705 2.628 1.00 0.00 C ATOM 343 O ARG A 61 -10.366 2.547 3.279 1.00 0.00 O ATOM 344 CB ARG A 61 -12.386 0.356 4.153 1.00 0.00 C ATOM 345 CG ARG A 61 -13.841 -0.021 4.516 1.00 0.00 C ATOM 346 CD ARG A 61 -14.446 1.061 5.425 1.00 0.00 C ATOM 347 NE ARG A 61 -15.827 0.656 5.813 1.00 0.00 N ATOM 348 CZ ARG A 61 -16.410 1.253 6.818 1.00 0.00 C ATOM 349 NH1 ARG A 61 -15.897 1.122 8.011 1.00 0.00 N ATOM 350 NH2 ARG A 61 -17.486 1.959 6.597 1.00 0.00 N ATOM 0 H ARG A 61 -12.890 -0.391 1.784 1.00 0.00 H new ATOM 0 HA ARG A 61 -12.957 2.221 3.179 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -11.817 -0.542 3.912 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -11.897 0.824 5.008 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -14.437 -0.123 3.609 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -13.861 -0.987 5.021 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -13.829 1.193 6.314 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -14.467 2.019 4.906 1.00 0.00 H new ATOM 0 HE ARG A 61 -16.312 -0.080 5.299 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -15.056 0.561 8.146 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -16.337 1.580 8.809 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -17.859 2.038 5.651 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -17.954 2.432 7.371 1.00 0.00 H new ATOM 364 N HIS A 62 -10.414 1.071 1.617 1.00 0.00 N ATOM 365 CA HIS A 62 -9.019 1.369 1.214 1.00 0.00 C ATOM 366 C HIS A 62 -8.992 2.599 0.307 1.00 0.00 C ATOM 367 O HIS A 62 -8.065 3.383 0.346 1.00 0.00 O ATOM 368 CB HIS A 62 -8.464 0.132 0.454 1.00 0.00 C ATOM 369 CG HIS A 62 -7.346 0.541 -0.518 1.00 0.00 C ATOM 370 ND1 HIS A 62 -6.127 0.524 -0.256 1.00 0.00 N ATOM 371 CD2 HIS A 62 -7.443 1.013 -1.811 1.00 0.00 C ATOM 372 CE1 HIS A 62 -5.434 0.936 -1.234 1.00 0.00 C ATOM 373 NE2 HIS A 62 -6.186 1.275 -2.281 1.00 0.00 N ATOM 0 H HIS A 62 -10.885 0.361 1.057 1.00 0.00 H new ATOM 0 HA HIS A 62 -8.406 1.577 2.091 1.00 0.00 H new ATOM 0 HB2 HIS A 62 -8.081 -0.597 1.168 1.00 0.00 H new ATOM 0 HB3 HIS A 62 -9.270 -0.353 -0.096 1.00 0.00 H new ATOM 0 HD2 HIS A 62 -8.362 1.153 -2.362 1.00 0.00 H new ATOM 0 HE1 HIS A 62 -4.356 1.005 -1.221 1.00 0.00 H new ATOM 0 HE2 HIS A 62 -5.900 1.635 -3.192 1.00 0.00 H new ATOM 381 N LYS A 63 -10.014 2.743 -0.493 1.00 0.00 N ATOM 382 CA LYS A 63 -10.058 3.909 -1.401 1.00 0.00 C ATOM 383 C LYS A 63 -10.046 5.209 -0.604 1.00 0.00 C ATOM 384 O LYS A 63 -9.452 6.186 -1.015 1.00 0.00 O ATOM 385 CB LYS A 63 -11.353 3.814 -2.227 1.00 0.00 C ATOM 386 CG LYS A 63 -11.573 5.120 -3.007 1.00 0.00 C ATOM 387 CD LYS A 63 -12.680 4.907 -4.038 1.00 0.00 C ATOM 388 CE LYS A 63 -12.807 6.163 -4.901 1.00 0.00 C ATOM 389 NZ LYS A 63 -11.494 6.507 -5.516 1.00 0.00 N ATOM 0 H LYS A 63 -10.809 2.107 -0.552 1.00 0.00 H new ATOM 0 HA LYS A 63 -9.185 3.907 -2.053 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -11.293 2.973 -2.918 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -12.201 3.626 -1.569 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -11.845 5.924 -2.324 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -10.650 5.422 -3.503 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -12.452 4.043 -4.662 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -13.625 4.697 -3.537 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -13.550 6.002 -5.682 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -13.160 6.996 -4.292 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -11.651 7.069 -6.377 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -10.928 7.059 -4.840 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -10.986 5.633 -5.761 1.00 0.00 H new ATOM 403 N LYS A 64 -10.698 5.197 0.522 1.00 0.00 N ATOM 404 CA LYS A 64 -10.731 6.423 1.352 1.00 0.00 C ATOM 405 C LYS A 64 -9.372 6.668 1.994 1.00 0.00 C ATOM 406 O LYS A 64 -9.177 7.646 2.689 1.00 0.00 O ATOM 407 CB LYS A 64 -11.777 6.229 2.457 1.00 0.00 C ATOM 408 CG LYS A 64 -13.176 6.288 1.836 1.00 0.00 C ATOM 409 CD LYS A 64 -14.225 6.209 2.948 1.00 0.00 C ATOM 410 CE LYS A 64 -15.584 6.630 2.385 1.00 0.00 C ATOM 411 NZ LYS A 64 -15.611 8.099 2.135 1.00 0.00 N ATOM 0 H LYS A 64 -11.205 4.396 0.899 1.00 0.00 H new ATOM 0 HA LYS A 64 -10.982 7.279 0.725 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -11.626 5.271 2.954 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -11.670 7.003 3.217 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -13.297 7.212 1.271 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -13.310 5.465 1.134 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -14.279 5.194 3.342 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -13.944 6.858 3.777 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -15.782 6.093 1.457 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -16.374 6.359 3.085 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -16.596 8.433 2.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -15.080 8.588 2.883 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -15.176 8.302 1.212 1.00 0.00 H new