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 -166:sc= -0.0222 USER MOD Set 1.2: A 49 CYS SG : rot -157:sc= -0.35! USER MOD Set 1.3: A 62 HIS : no HE2:sc= -3.84! X(o=-4.2!,f=-4.7) USER MOD Set 2.1: A 42 TYR OH : rot 180:sc= -2.44 USER MOD Set 2.2: A 56 ASN : amide:sc= -3.23 K(o=-5.7,f=-6.3!) USER MOD Single : A 43 SER OG : rot 180:sc= -0.0149 USER MOD Single : A 46 HIS : no HD1:sc= -2.1 X(o=-2.1,f=-2.4!) USER MOD Single : A 51 LYS NZ :NH3+ -163:sc=-0.000617 (180deg=-0.178) USER MOD Single : A 57 HIS :FLIP no HE2:sc= -0.834 F(o=-2.8!,f=-0.83) USER MOD Single : A 63 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.16) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 53 N TYR A 42 -10.595 -7.520 -6.219 1.00 0.00 N ATOM 54 CA TYR A 42 -10.547 -6.097 -5.703 1.00 0.00 C ATOM 55 C TYR A 42 -9.189 -5.452 -5.867 1.00 0.00 C ATOM 56 O TYR A 42 -8.467 -5.239 -4.916 1.00 0.00 O ATOM 57 CB TYR A 42 -10.917 -6.104 -4.209 1.00 0.00 C ATOM 58 CG TYR A 42 -12.406 -6.411 -4.060 1.00 0.00 C ATOM 59 CD1 TYR A 42 -13.346 -5.428 -4.294 1.00 0.00 C ATOM 60 CD2 TYR A 42 -12.831 -7.668 -3.686 1.00 0.00 C ATOM 61 CE1 TYR A 42 -14.690 -5.698 -4.155 1.00 0.00 C ATOM 62 CE2 TYR A 42 -14.176 -7.939 -3.547 1.00 0.00 C ATOM 63 CZ TYR A 42 -15.117 -6.956 -3.781 1.00 0.00 C ATOM 64 OH TYR A 42 -16.463 -7.227 -3.643 1.00 0.00 O ATOM 0 HA TYR A 42 -11.254 -5.512 -6.292 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -10.325 -6.850 -3.679 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -10.686 -5.138 -3.761 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -13.026 -4.439 -4.588 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -12.105 -8.446 -3.501 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -15.415 -4.919 -4.340 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -14.496 -8.928 -3.253 1.00 0.00 H new ATOM 0 HH TYR A 42 -16.583 -8.162 -3.375 1.00 0.00 H new ATOM 74 N SER A 43 -8.875 -5.156 -7.084 1.00 0.00 N ATOM 75 CA SER A 43 -7.560 -4.513 -7.391 1.00 0.00 C ATOM 76 C SER A 43 -7.731 -3.026 -7.660 1.00 0.00 C ATOM 77 O SER A 43 -7.848 -2.610 -8.795 1.00 0.00 O ATOM 78 CB SER A 43 -6.994 -5.171 -8.652 1.00 0.00 C ATOM 79 OG SER A 43 -5.856 -4.386 -8.974 1.00 0.00 O ATOM 0 H SER A 43 -9.470 -5.329 -7.894 1.00 0.00 H new ATOM 0 HA SER A 43 -6.893 -4.640 -6.538 1.00 0.00 H new ATOM 0 HB2 SER A 43 -6.722 -6.211 -8.471 1.00 0.00 H new ATOM 0 HB3 SER A 43 -7.722 -5.169 -9.463 1.00 0.00 H new ATOM 0 HG SER A 43 -5.428 -4.745 -9.779 1.00 0.00 H new ATOM 85 N CYS A 44 -7.743 -2.246 -6.613 1.00 0.00 N ATOM 86 CA CYS A 44 -7.904 -0.788 -6.799 1.00 0.00 C ATOM 87 C CYS A 44 -6.957 -0.274 -7.878 1.00 0.00 C ATOM 88 O CYS A 44 -5.946 -0.887 -8.161 1.00 0.00 O ATOM 89 CB CYS A 44 -7.567 -0.101 -5.474 1.00 0.00 C ATOM 90 SG CYS A 44 -7.199 1.661 -5.528 1.00 0.00 S ATOM 0 H CYS A 44 -7.649 -2.558 -5.647 1.00 0.00 H new ATOM 0 HA CYS A 44 -8.928 -0.573 -7.105 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -8.406 -0.250 -4.794 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -6.709 -0.612 -5.038 1.00 0.00 H new ATOM 0 HG CYS A 44 -6.647 2.024 -4.408 1.00 0.00 H new ATOM 95 N ASP A 45 -7.301 0.848 -8.463 1.00 0.00 N ATOM 96 CA ASP A 45 -6.430 1.427 -9.535 1.00 0.00 C ATOM 97 C ASP A 45 -6.351 2.943 -9.410 1.00 0.00 C ATOM 98 O ASP A 45 -6.691 3.663 -10.328 1.00 0.00 O ATOM 99 CB ASP A 45 -7.048 1.079 -10.899 1.00 0.00 C ATOM 100 CG ASP A 45 -6.122 1.573 -12.013 1.00 0.00 C ATOM 101 OD1 ASP A 45 -5.202 0.831 -12.320 1.00 0.00 O ATOM 102 OD2 ASP A 45 -6.387 2.662 -12.494 1.00 0.00 O ATOM 0 H ASP A 45 -8.141 1.385 -8.247 1.00 0.00 H new ATOM 0 HA ASP A 45 -5.426 1.015 -9.439 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -7.193 0.002 -10.982 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -8.030 1.541 -10.995 1.00 0.00 H new ATOM 107 N HIS A 46 -5.902 3.404 -8.266 1.00 0.00 N ATOM 108 CA HIS A 46 -5.789 4.873 -8.049 1.00 0.00 C ATOM 109 C HIS A 46 -4.363 5.346 -8.455 1.00 0.00 C ATOM 110 O HIS A 46 -3.403 4.636 -8.228 1.00 0.00 O ATOM 111 CB HIS A 46 -6.012 5.109 -6.535 1.00 0.00 C ATOM 112 CG HIS A 46 -5.506 6.493 -6.110 1.00 0.00 C ATOM 113 ND1 HIS A 46 -6.195 7.535 -6.092 1.00 0.00 N ATOM 114 CD2 HIS A 46 -4.261 6.866 -5.653 1.00 0.00 C ATOM 115 CE1 HIS A 46 -5.525 8.527 -5.675 1.00 0.00 C ATOM 116 NE2 HIS A 46 -4.270 8.198 -5.368 1.00 0.00 N ATOM 0 H HIS A 46 -5.611 2.825 -7.479 1.00 0.00 H new ATOM 0 HA HIS A 46 -6.515 5.426 -8.645 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -7.073 5.020 -6.303 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -5.494 4.338 -5.964 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -3.413 6.207 -5.539 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -5.925 9.525 -5.579 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -3.517 8.787 -5.014 1.00 0.00 H new ATOM 124 N PRO A 47 -4.240 6.540 -9.051 1.00 0.00 N ATOM 125 CA PRO A 47 -2.925 7.038 -9.456 1.00 0.00 C ATOM 126 C PRO A 47 -1.900 6.891 -8.324 1.00 0.00 C ATOM 127 O PRO A 47 -1.980 7.564 -7.315 1.00 0.00 O ATOM 128 CB PRO A 47 -3.154 8.541 -9.813 1.00 0.00 C ATOM 129 CG PRO A 47 -4.704 8.787 -9.782 1.00 0.00 C ATOM 130 CD PRO A 47 -5.366 7.457 -9.331 1.00 0.00 C ATOM 0 HA PRO A 47 -2.521 6.475 -10.297 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -2.646 9.189 -9.099 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -2.746 8.770 -10.798 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -4.953 9.594 -9.093 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -5.067 9.084 -10.766 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -5.983 7.605 -8.445 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -6.016 7.057 -10.109 1.00 0.00 H new ATOM 138 N GLY A 48 -0.953 6.007 -8.523 1.00 0.00 N ATOM 139 CA GLY A 48 0.095 5.791 -7.477 1.00 0.00 C ATOM 140 C GLY A 48 -0.359 4.728 -6.473 1.00 0.00 C ATOM 141 O GLY A 48 -0.387 4.970 -5.283 1.00 0.00 O ATOM 0 H GLY A 48 -0.860 5.429 -9.358 1.00 0.00 H new ATOM 0 HA2 GLY A 48 1.028 5.480 -7.947 1.00 0.00 H new ATOM 0 HA3 GLY A 48 0.297 6.728 -6.957 1.00 0.00 H new ATOM 145 N CYS A 49 -0.707 3.568 -6.973 1.00 0.00 N ATOM 146 CA CYS A 49 -1.159 2.484 -6.057 1.00 0.00 C ATOM 147 C CYS A 49 -1.017 1.116 -6.701 1.00 0.00 C ATOM 148 O CYS A 49 -0.857 0.999 -7.899 1.00 0.00 O ATOM 149 CB CYS A 49 -2.636 2.707 -5.730 1.00 0.00 C ATOM 150 SG CYS A 49 -3.494 1.366 -4.870 1.00 0.00 S ATOM 0 H CYS A 49 -0.697 3.329 -7.965 1.00 0.00 H new ATOM 0 HA CYS A 49 -0.541 2.514 -5.160 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -2.717 3.607 -5.121 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -3.164 2.905 -6.663 1.00 0.00 H new ATOM 0 HG CYS A 49 -4.772 1.459 -5.088 1.00 0.00 H new ATOM 155 N ASP A 50 -1.079 0.105 -5.882 1.00 0.00 N ATOM 156 CA ASP A 50 -0.951 -1.276 -6.405 1.00 0.00 C ATOM 157 C ASP A 50 -1.244 -2.296 -5.307 1.00 0.00 C ATOM 158 O ASP A 50 -0.681 -3.373 -5.291 1.00 0.00 O ATOM 159 CB ASP A 50 0.492 -1.479 -6.897 1.00 0.00 C ATOM 160 CG ASP A 50 0.584 -2.799 -7.664 1.00 0.00 C ATOM 161 OD1 ASP A 50 0.245 -2.768 -8.836 1.00 0.00 O ATOM 162 OD2 ASP A 50 0.988 -3.763 -7.037 1.00 0.00 O ATOM 0 H ASP A 50 -1.213 0.178 -4.873 1.00 0.00 H new ATOM 0 HA ASP A 50 -1.664 -1.418 -7.217 1.00 0.00 H new ATOM 0 HB2 ASP A 50 0.789 -0.650 -7.540 1.00 0.00 H new ATOM 0 HB3 ASP A 50 1.179 -1.488 -6.051 1.00 0.00 H new ATOM 167 N LYS A 51 -2.127 -1.936 -4.401 1.00 0.00 N ATOM 168 CA LYS A 51 -2.475 -2.873 -3.288 1.00 0.00 C ATOM 169 C LYS A 51 -3.680 -3.741 -3.648 1.00 0.00 C ATOM 170 O LYS A 51 -4.777 -3.247 -3.813 1.00 0.00 O ATOM 171 CB LYS A 51 -2.827 -2.039 -2.044 1.00 0.00 C ATOM 172 CG LYS A 51 -1.635 -1.118 -1.686 1.00 0.00 C ATOM 173 CD LYS A 51 -1.676 -0.776 -0.188 1.00 0.00 C ATOM 174 CE LYS A 51 -0.751 0.415 0.081 1.00 0.00 C ATOM 175 NZ LYS A 51 0.635 0.114 -0.377 1.00 0.00 N ATOM 0 H LYS A 51 -2.616 -1.041 -4.386 1.00 0.00 H new ATOM 0 HA LYS A 51 -1.622 -3.526 -3.102 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -3.718 -1.441 -2.234 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -3.057 -2.696 -1.206 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -0.695 -1.612 -1.930 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -1.678 -0.204 -2.279 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -2.695 -0.536 0.115 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -1.362 -1.637 0.403 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -1.127 1.299 -0.435 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -0.746 0.646 1.146 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 1.298 0.786 0.059 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 0.890 -0.855 -0.097 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 0.685 0.200 -1.412 1.00 0.00 H new ATOM 189 N ALA A 52 -3.448 -5.025 -3.763 1.00 0.00 N ATOM 190 CA ALA A 52 -4.566 -5.945 -4.112 1.00 0.00 C ATOM 191 C ALA A 52 -5.406 -6.252 -2.884 1.00 0.00 C ATOM 192 O ALA A 52 -4.982 -6.026 -1.768 1.00 0.00 O ATOM 193 CB ALA A 52 -3.966 -7.258 -4.639 1.00 0.00 C ATOM 0 H ALA A 52 -2.540 -5.470 -3.631 1.00 0.00 H new ATOM 0 HA ALA A 52 -5.198 -5.473 -4.864 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -4.770 -7.946 -4.900 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -3.362 -7.053 -5.523 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -3.340 -7.707 -3.868 1.00 0.00 H new ATOM 199 N PHE A 53 -6.589 -6.763 -3.108 1.00 0.00 N ATOM 200 CA PHE A 53 -7.479 -7.092 -1.952 1.00 0.00 C ATOM 201 C PHE A 53 -8.372 -8.288 -2.264 1.00 0.00 C ATOM 202 O PHE A 53 -8.712 -8.535 -3.404 1.00 0.00 O ATOM 203 CB PHE A 53 -8.367 -5.870 -1.678 1.00 0.00 C ATOM 204 CG PHE A 53 -7.540 -4.787 -0.986 1.00 0.00 C ATOM 205 CD1 PHE A 53 -7.225 -4.891 0.358 1.00 0.00 C ATOM 206 CD2 PHE A 53 -7.092 -3.686 -1.697 1.00 0.00 C ATOM 207 CE1 PHE A 53 -6.476 -3.911 0.978 1.00 0.00 C ATOM 208 CE2 PHE A 53 -6.345 -2.709 -1.074 1.00 0.00 C ATOM 209 CZ PHE A 53 -6.037 -2.822 0.262 1.00 0.00 C ATOM 0 H PHE A 53 -6.975 -6.965 -4.030 1.00 0.00 H new ATOM 0 HA PHE A 53 -6.864 -7.342 -1.088 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -8.778 -5.488 -2.613 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -9.212 -6.154 -1.051 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -7.567 -5.744 0.925 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -7.329 -3.592 -2.746 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -6.234 -4.000 2.027 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -6.001 -1.853 -1.636 1.00 0.00 H new ATOM 0 HZ PHE A 53 -5.451 -2.056 0.748 1.00 0.00 H new ATOM 219 N VAL A 54 -8.735 -9.015 -1.229 1.00 0.00 N ATOM 220 CA VAL A 54 -9.613 -10.212 -1.418 1.00 0.00 C ATOM 221 C VAL A 54 -11.032 -9.900 -0.980 1.00 0.00 C ATOM 222 O VAL A 54 -11.988 -10.247 -1.646 1.00 0.00 O ATOM 223 CB VAL A 54 -9.049 -11.364 -0.551 1.00 0.00 C ATOM 224 CG1 VAL A 54 -9.303 -11.092 0.939 1.00 0.00 C ATOM 225 CG2 VAL A 54 -9.735 -12.673 -0.945 1.00 0.00 C ATOM 0 H VAL A 54 -8.460 -8.829 -0.265 1.00 0.00 H new ATOM 0 HA VAL A 54 -9.630 -10.494 -2.471 1.00 0.00 H new ATOM 0 HB VAL A 54 -7.974 -11.436 -0.719 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -8.900 -11.912 1.533 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -8.815 -10.161 1.227 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -10.375 -11.009 1.116 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -9.341 -13.488 -0.337 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -10.809 -12.585 -0.781 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -9.544 -12.881 -1.998 1.00 0.00 H new ATOM 235 N ARG A 55 -11.139 -9.249 0.136 1.00 0.00 N ATOM 236 CA ARG A 55 -12.484 -8.892 0.655 1.00 0.00 C ATOM 237 C ARG A 55 -13.049 -7.697 -0.124 1.00 0.00 C ATOM 238 O ARG A 55 -12.415 -7.192 -1.030 1.00 0.00 O ATOM 239 CB ARG A 55 -12.332 -8.526 2.172 1.00 0.00 C ATOM 240 CG ARG A 55 -13.451 -9.192 2.998 1.00 0.00 C ATOM 241 CD ARG A 55 -13.136 -9.030 4.490 1.00 0.00 C ATOM 242 NE ARG A 55 -14.394 -9.207 5.277 1.00 0.00 N ATOM 243 CZ ARG A 55 -14.794 -10.412 5.595 1.00 0.00 C ATOM 244 NH1 ARG A 55 -13.940 -11.237 6.137 1.00 0.00 N ATOM 245 NH2 ARG A 55 -16.032 -10.748 5.362 1.00 0.00 N ATOM 0 H ARG A 55 -10.354 -8.947 0.714 1.00 0.00 H new ATOM 0 HA ARG A 55 -13.172 -9.729 0.535 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -11.358 -8.853 2.536 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -12.373 -7.444 2.298 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -14.413 -8.736 2.765 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -13.529 -10.249 2.743 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -12.392 -9.765 4.799 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -12.709 -8.045 4.680 1.00 0.00 H new ATOM 0 HE ARG A 55 -14.938 -8.393 5.565 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -12.979 -10.939 6.306 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -14.233 -12.180 6.392 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -16.672 -10.076 4.938 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -16.361 -11.683 5.603 1.00 0.00 H new ATOM 259 N ASN A 56 -14.233 -7.267 0.244 1.00 0.00 N ATOM 260 CA ASN A 56 -14.858 -6.103 -0.466 1.00 0.00 C ATOM 261 C ASN A 56 -14.696 -4.814 0.327 1.00 0.00 C ATOM 262 O ASN A 56 -14.070 -3.880 -0.132 1.00 0.00 O ATOM 263 CB ASN A 56 -16.359 -6.392 -0.628 1.00 0.00 C ATOM 264 CG ASN A 56 -16.956 -5.417 -1.647 1.00 0.00 C ATOM 265 OD1 ASN A 56 -16.436 -4.344 -1.873 1.00 0.00 O ATOM 266 ND2 ASN A 56 -18.046 -5.753 -2.280 1.00 0.00 N ATOM 0 H ASN A 56 -14.790 -7.667 0.999 1.00 0.00 H new ATOM 0 HA ASN A 56 -14.366 -5.976 -1.430 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -16.509 -7.419 -0.959 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -16.866 -6.289 0.331 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -18.457 -5.115 -2.961 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -18.487 -6.654 -2.094 1.00 0.00 H new ATOM 273 N HIS A 57 -15.262 -4.778 1.503 1.00 0.00 N ATOM 274 CA HIS A 57 -15.135 -3.547 2.316 1.00 0.00 C ATOM 275 C HIS A 57 -13.675 -3.109 2.409 1.00 0.00 C ATOM 276 O HIS A 57 -13.387 -1.966 2.705 1.00 0.00 O ATOM 277 CB HIS A 57 -15.723 -3.813 3.733 1.00 0.00 C ATOM 278 CG HIS A 57 -14.682 -4.470 4.654 1.00 0.00 C ATOM 279 ND1 HIS A 57 -13.496 -3.961 5.151 1.00 0.00 N flip ATOM 280 CD2 HIS A 57 -14.781 -5.616 5.141 1.00 0.00 C flip ATOM 281 CE1 HIS A 57 -12.915 -4.891 5.959 1.00 0.00 C flip ATOM 282 NE2 HIS A 57 -13.795 -5.890 5.889 1.00 0.00 N flip ATOM 0 H HIS A 57 -15.797 -5.536 1.926 1.00 0.00 H new ATOM 0 HA HIS A 57 -15.691 -2.739 1.840 1.00 0.00 H new ATOM 0 HB2 HIS A 57 -16.059 -2.874 4.172 1.00 0.00 H new ATOM 0 HB3 HIS A 57 -16.598 -4.458 3.651 1.00 0.00 H new ATOM 0 HD1 HIS A 57 -13.117 -3.037 4.945 1.00 0.00 H new ATOM 0 HD2 HIS A 57 -15.604 -6.289 4.949 1.00 0.00 H new ATOM 0 HE1 HIS A 57 -11.988 -4.834 6.510 1.00 0.00 H new ATOM 290 N ASP A 58 -12.777 -4.027 2.155 1.00 0.00 N ATOM 291 CA ASP A 58 -11.343 -3.666 2.226 1.00 0.00 C ATOM 292 C ASP A 58 -11.026 -2.614 1.173 1.00 0.00 C ATOM 293 O ASP A 58 -10.234 -1.728 1.399 1.00 0.00 O ATOM 294 CB ASP A 58 -10.494 -4.928 1.959 1.00 0.00 C ATOM 295 CG ASP A 58 -11.115 -5.741 0.819 1.00 0.00 C ATOM 296 OD1 ASP A 58 -12.003 -5.200 0.187 1.00 0.00 O ATOM 297 OD2 ASP A 58 -10.665 -6.861 0.650 1.00 0.00 O ATOM 0 H ASP A 58 -12.977 -4.996 1.906 1.00 0.00 H new ATOM 0 HA ASP A 58 -11.115 -3.266 3.214 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -9.474 -4.643 1.701 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -10.436 -5.536 2.862 1.00 0.00 H new ATOM 302 N LEU A 59 -11.663 -2.739 0.037 1.00 0.00 N ATOM 303 CA LEU A 59 -11.430 -1.765 -1.059 1.00 0.00 C ATOM 304 C LEU A 59 -12.078 -0.434 -0.696 1.00 0.00 C ATOM 305 O LEU A 59 -11.579 0.619 -1.038 1.00 0.00 O ATOM 306 CB LEU A 59 -12.090 -2.357 -2.348 1.00 0.00 C ATOM 307 CG LEU A 59 -11.236 -2.048 -3.597 1.00 0.00 C ATOM 308 CD1 LEU A 59 -11.148 -0.523 -3.776 1.00 0.00 C ATOM 309 CD2 LEU A 59 -9.797 -2.670 -3.452 1.00 0.00 C ATOM 0 H LEU A 59 -12.335 -3.477 -0.175 1.00 0.00 H new ATOM 0 HA LEU A 59 -10.366 -1.594 -1.221 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -12.206 -3.435 -2.240 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -13.089 -1.940 -2.474 1.00 0.00 H new ATOM 0 HG LEU A 59 -11.704 -2.492 -4.475 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -10.547 -0.294 -4.656 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -12.150 -0.113 -3.905 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -10.685 -0.079 -2.895 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -9.210 -2.442 -4.342 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -9.305 -2.249 -2.575 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -9.878 -3.751 -3.338 1.00 0.00 H new ATOM 321 N ILE A 60 -13.183 -0.510 -0.005 1.00 0.00 N ATOM 322 CA ILE A 60 -13.870 0.732 0.390 1.00 0.00 C ATOM 323 C ILE A 60 -13.053 1.437 1.452 1.00 0.00 C ATOM 324 O ILE A 60 -12.974 2.649 1.485 1.00 0.00 O ATOM 325 CB ILE A 60 -15.241 0.375 0.965 1.00 0.00 C ATOM 326 CG1 ILE A 60 -15.972 -0.567 0.014 1.00 0.00 C ATOM 327 CG2 ILE A 60 -16.064 1.665 1.107 1.00 0.00 C ATOM 328 CD1 ILE A 60 -17.350 -0.919 0.597 1.00 0.00 C ATOM 0 H ILE A 60 -13.630 -1.376 0.297 1.00 0.00 H new ATOM 0 HA ILE A 60 -13.987 1.385 -0.475 1.00 0.00 H new ATOM 0 HB ILE A 60 -15.115 -0.111 1.933 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -16.088 -0.097 -0.962 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -15.387 -1.474 -0.137 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -17.046 1.427 1.516 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -15.549 2.353 1.777 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -16.182 2.131 0.129 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -17.872 -1.592 -0.083 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -17.222 -1.407 1.563 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -17.934 -0.008 0.725 1.00 0.00 H new ATOM 340 N ARG A 61 -12.454 0.655 2.312 1.00 0.00 N ATOM 341 CA ARG A 61 -11.630 1.243 3.387 1.00 0.00 C ATOM 342 C ARG A 61 -10.274 1.640 2.829 1.00 0.00 C ATOM 343 O ARG A 61 -9.697 2.631 3.232 1.00 0.00 O ATOM 344 CB ARG A 61 -11.427 0.183 4.480 1.00 0.00 C ATOM 345 CG ARG A 61 -10.841 0.852 5.725 1.00 0.00 C ATOM 346 CD ARG A 61 -10.327 -0.229 6.679 1.00 0.00 C ATOM 347 NE ARG A 61 -9.090 -0.831 6.106 1.00 0.00 N ATOM 348 CZ ARG A 61 -8.560 -1.877 6.681 1.00 0.00 C ATOM 349 NH1 ARG A 61 -9.124 -2.364 7.752 1.00 0.00 N ATOM 350 NH2 ARG A 61 -7.482 -2.401 6.164 1.00 0.00 N ATOM 0 H ARG A 61 -12.505 -0.364 2.309 1.00 0.00 H new ATOM 0 HA ARG A 61 -12.127 2.123 3.795 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -12.377 -0.294 4.722 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -10.758 -0.600 4.124 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -10.029 1.523 5.444 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -11.600 1.459 6.218 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -10.118 0.201 7.658 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -11.087 -0.996 6.824 1.00 0.00 H new ATOM 0 HE ARG A 61 -8.661 -0.430 5.272 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -9.966 -1.928 8.128 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -8.723 -3.181 8.213 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -7.068 -1.993 5.325 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -7.053 -3.218 6.599 1.00 0.00 H new ATOM 364 N HIS A 62 -9.786 0.852 1.902 1.00 0.00 N ATOM 365 CA HIS A 62 -8.473 1.163 1.300 1.00 0.00 C ATOM 366 C HIS A 62 -8.612 2.351 0.341 1.00 0.00 C ATOM 367 O HIS A 62 -7.716 3.161 0.218 1.00 0.00 O ATOM 368 CB HIS A 62 -7.968 -0.093 0.529 1.00 0.00 C ATOM 369 CG HIS A 62 -6.912 0.310 -0.501 1.00 0.00 C ATOM 370 ND1 HIS A 62 -5.676 0.221 -0.339 1.00 0.00 N ATOM 371 CD2 HIS A 62 -7.086 0.895 -1.732 1.00 0.00 C ATOM 372 CE1 HIS A 62 -5.046 0.698 -1.329 1.00 0.00 C ATOM 373 NE2 HIS A 62 -5.865 1.162 -2.273 1.00 0.00 N ATOM 0 H HIS A 62 -10.244 0.014 1.544 1.00 0.00 H new ATOM 0 HA HIS A 62 -7.757 1.427 2.079 1.00 0.00 H new ATOM 0 HB2 HIS A 62 -7.547 -0.814 1.230 1.00 0.00 H new ATOM 0 HB3 HIS A 62 -8.804 -0.584 0.031 1.00 0.00 H new ATOM 0 HD1 HIS A 62 -5.231 -0.184 0.485 1.00 0.00 H new ATOM 0 HD2 HIS A 62 -8.038 1.109 -2.196 1.00 0.00 H new ATOM 0 HE1 HIS A 62 -3.969 0.726 -1.400 1.00 0.00 H new ATOM 381 N LYS A 63 -9.739 2.427 -0.319 1.00 0.00 N ATOM 382 CA LYS A 63 -9.952 3.543 -1.265 1.00 0.00 C ATOM 383 C LYS A 63 -10.170 4.850 -0.515 1.00 0.00 C ATOM 384 O LYS A 63 -9.935 5.919 -1.044 1.00 0.00 O ATOM 385 CB LYS A 63 -11.204 3.237 -2.098 1.00 0.00 C ATOM 386 CG LYS A 63 -11.446 4.382 -3.080 1.00 0.00 C ATOM 387 CD LYS A 63 -12.504 3.952 -4.098 1.00 0.00 C ATOM 388 CE LYS A 63 -12.953 5.173 -4.902 1.00 0.00 C ATOM 389 NZ LYS A 63 -11.810 5.740 -5.669 1.00 0.00 N ATOM 0 H LYS A 63 -10.511 1.766 -0.239 1.00 0.00 H new ATOM 0 HA LYS A 63 -9.073 3.646 -1.901 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -11.075 2.299 -2.639 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -12.068 3.113 -1.445 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -11.778 5.272 -2.546 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -10.518 4.643 -3.589 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -12.097 3.192 -4.765 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -13.357 3.504 -3.587 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -13.754 4.891 -5.586 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -13.359 5.929 -4.230 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -12.163 6.445 -6.348 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -11.143 6.195 -5.013 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -11.324 4.977 -6.183 1.00 0.00 H new ATOM 403 N LYS A 64 -10.615 4.740 0.705 1.00 0.00 N ATOM 404 CA LYS A 64 -10.853 5.965 1.503 1.00 0.00 C ATOM 405 C LYS A 64 -9.554 6.733 1.709 1.00 0.00 C ATOM 406 O LYS A 64 -9.566 7.908 2.018 1.00 0.00 O ATOM 407 CB LYS A 64 -11.405 5.545 2.876 1.00 0.00 C ATOM 408 CG LYS A 64 -11.803 6.799 3.664 1.00 0.00 C ATOM 409 CD LYS A 64 -12.710 6.395 4.835 1.00 0.00 C ATOM 410 CE LYS A 64 -11.970 5.397 5.732 1.00 0.00 C ATOM 411 NZ LYS A 64 -12.638 5.299 7.061 1.00 0.00 N ATOM 0 H LYS A 64 -10.822 3.860 1.178 1.00 0.00 H new ATOM 0 HA LYS A 64 -11.559 6.607 0.976 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -12.268 4.891 2.750 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -10.653 4.979 3.426 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -10.913 7.306 4.036 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -12.322 7.502 3.013 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -12.994 7.276 5.410 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -13.631 5.949 4.459 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -11.948 4.417 5.256 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -10.934 5.712 5.861 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -12.125 4.619 7.658 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -12.637 6.232 7.520 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -13.619 4.977 6.934 1.00 0.00 H new