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 -151:sc= 0.173 USER MOD Set 1.2: A 49 CYS SG : rot -136:sc= 0.85 USER MOD Set 1.3: A 62 HIS : no HE2:sc= -3.42 X(o=-2.4,f=-2.7) USER MOD Set 1.4: A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 42 TYR OH : rot -127:sc= 1.21 USER MOD Set 2.2: A 56 ASN : amide:sc= 1.01 K(o=2.2,f=0.91) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 46 HIS : no HD1:sc= -2.41 X(o=-2.4,f=-2.3!) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 HIS :FLIP no HD1:sc= -8.16! C(o=-9.1!,f=-8.2!) USER MOD Single : A 64 LYS NZ :NH3+ -168:sc=-0.00361 (180deg=-0.125) USER MOD ----------------------------------------------------------------- ATOM 53 N TYR A 42 -10.210 -7.302 -6.846 1.00 0.00 N ATOM 54 CA TYR A 42 -10.346 -5.868 -6.454 1.00 0.00 C ATOM 55 C TYR A 42 -9.004 -5.173 -6.402 1.00 0.00 C ATOM 56 O TYR A 42 -8.507 -4.832 -5.351 1.00 0.00 O ATOM 57 CB TYR A 42 -11.019 -5.766 -5.049 1.00 0.00 C ATOM 58 CG TYR A 42 -12.567 -5.746 -5.147 1.00 0.00 C ATOM 59 CD1 TYR A 42 -13.251 -4.961 -6.094 1.00 0.00 C ATOM 60 CD2 TYR A 42 -13.307 -6.415 -4.198 1.00 0.00 C ATOM 61 CE1 TYR A 42 -14.617 -4.864 -6.058 1.00 0.00 C ATOM 62 CE2 TYR A 42 -14.676 -6.308 -4.172 1.00 0.00 C ATOM 63 CZ TYR A 42 -15.345 -5.536 -5.101 1.00 0.00 C ATOM 64 OH TYR A 42 -16.721 -5.438 -5.069 1.00 0.00 O ATOM 0 HA TYR A 42 -10.961 -5.378 -7.209 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -10.705 -6.610 -4.435 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -10.676 -4.861 -4.547 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -12.695 -4.432 -6.854 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -12.805 -7.031 -3.466 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -15.129 -4.254 -6.788 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -15.237 -6.835 -3.414 1.00 0.00 H new ATOM 0 HH TYR A 42 -17.010 -5.177 -4.170 1.00 0.00 H new ATOM 74 N SER A 43 -8.453 -4.978 -7.534 1.00 0.00 N ATOM 75 CA SER A 43 -7.138 -4.300 -7.607 1.00 0.00 C ATOM 76 C SER A 43 -7.341 -2.808 -7.833 1.00 0.00 C ATOM 77 O SER A 43 -7.198 -2.324 -8.939 1.00 0.00 O ATOM 78 CB SER A 43 -6.394 -4.877 -8.796 1.00 0.00 C ATOM 79 OG SER A 43 -5.069 -4.385 -8.657 1.00 0.00 O ATOM 0 H SER A 43 -8.850 -5.257 -8.431 1.00 0.00 H new ATOM 0 HA SER A 43 -6.582 -4.449 -6.681 1.00 0.00 H new ATOM 0 HB2 SER A 43 -6.416 -5.967 -8.788 1.00 0.00 H new ATOM 0 HB3 SER A 43 -6.840 -4.556 -9.737 1.00 0.00 H new ATOM 0 HG SER A 43 -4.517 -4.718 -9.395 1.00 0.00 H new ATOM 85 N CYS A 44 -7.675 -2.099 -6.783 1.00 0.00 N ATOM 86 CA CYS A 44 -7.891 -0.634 -6.936 1.00 0.00 C ATOM 87 C CYS A 44 -6.790 -0.006 -7.784 1.00 0.00 C ATOM 88 O CYS A 44 -5.661 0.115 -7.351 1.00 0.00 O ATOM 89 CB CYS A 44 -7.868 0.012 -5.547 1.00 0.00 C ATOM 90 SG CYS A 44 -7.603 1.792 -5.483 1.00 0.00 S ATOM 0 H CYS A 44 -7.805 -2.468 -5.841 1.00 0.00 H new ATOM 0 HA CYS A 44 -8.849 -0.470 -7.429 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -8.815 -0.208 -5.054 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -7.085 -0.469 -4.962 1.00 0.00 H new ATOM 0 HG CYS A 44 -7.010 2.103 -4.369 1.00 0.00 H new ATOM 95 N ASP A 45 -7.142 0.386 -8.984 1.00 0.00 N ATOM 96 CA ASP A 45 -6.131 1.010 -9.887 1.00 0.00 C ATOM 97 C ASP A 45 -6.127 2.529 -9.751 1.00 0.00 C ATOM 98 O ASP A 45 -6.214 3.239 -10.732 1.00 0.00 O ATOM 99 CB ASP A 45 -6.501 0.655 -11.336 1.00 0.00 C ATOM 100 CG ASP A 45 -7.903 1.183 -11.646 1.00 0.00 C ATOM 101 OD1 ASP A 45 -8.832 0.434 -11.391 1.00 0.00 O ATOM 102 OD2 ASP A 45 -7.966 2.306 -12.119 1.00 0.00 O ATOM 0 H ASP A 45 -8.081 0.301 -9.374 1.00 0.00 H new ATOM 0 HA ASP A 45 -5.143 0.636 -9.619 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -5.776 1.089 -12.025 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -6.468 -0.425 -11.477 1.00 0.00 H new ATOM 107 N HIS A 46 -6.024 3.007 -8.536 1.00 0.00 N ATOM 108 CA HIS A 46 -6.013 4.475 -8.337 1.00 0.00 C ATOM 109 C HIS A 46 -4.625 5.039 -8.744 1.00 0.00 C ATOM 110 O HIS A 46 -3.618 4.407 -8.495 1.00 0.00 O ATOM 111 CB HIS A 46 -6.260 4.739 -6.827 1.00 0.00 C ATOM 112 CG HIS A 46 -5.907 6.189 -6.474 1.00 0.00 C ATOM 113 ND1 HIS A 46 -6.723 7.133 -6.434 1.00 0.00 N ATOM 114 CD2 HIS A 46 -4.686 6.743 -6.150 1.00 0.00 C ATOM 115 CE1 HIS A 46 -6.157 8.224 -6.124 1.00 0.00 C ATOM 116 NE2 HIS A 46 -4.847 8.075 -5.922 1.00 0.00 N ATOM 0 H HIS A 46 -5.948 2.446 -7.687 1.00 0.00 H new ATOM 0 HA HIS A 46 -6.779 4.957 -8.944 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -7.304 4.542 -6.583 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -5.658 4.055 -6.228 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -3.751 6.205 -6.087 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -6.676 9.167 -6.034 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -4.150 8.774 -5.665 1.00 0.00 H new ATOM 124 N PRO A 47 -4.582 6.226 -9.370 1.00 0.00 N ATOM 125 CA PRO A 47 -3.304 6.801 -9.775 1.00 0.00 C ATOM 126 C PRO A 47 -2.271 6.698 -8.650 1.00 0.00 C ATOM 127 O PRO A 47 -2.328 7.425 -7.678 1.00 0.00 O ATOM 128 CB PRO A 47 -3.624 8.290 -10.113 1.00 0.00 C ATOM 129 CG PRO A 47 -5.188 8.422 -10.146 1.00 0.00 C ATOM 130 CD PRO A 47 -5.767 7.059 -9.680 1.00 0.00 C ATOM 0 HA PRO A 47 -2.870 6.274 -10.625 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -3.196 8.957 -9.365 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -3.192 8.570 -11.074 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -5.521 9.227 -9.491 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -5.534 8.665 -11.151 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -6.405 7.180 -8.804 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -6.378 6.602 -10.459 1.00 0.00 H new ATOM 138 N GLY A 48 -1.344 5.786 -8.810 1.00 0.00 N ATOM 139 CA GLY A 48 -0.290 5.606 -7.765 1.00 0.00 C ATOM 140 C GLY A 48 -0.763 4.607 -6.705 1.00 0.00 C ATOM 141 O GLY A 48 -0.825 4.924 -5.534 1.00 0.00 O ATOM 0 H GLY A 48 -1.272 5.162 -9.614 1.00 0.00 H new ATOM 0 HA2 GLY A 48 0.632 5.250 -8.225 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -0.064 6.564 -7.297 1.00 0.00 H new ATOM 145 N CYS A 49 -1.086 3.409 -7.141 1.00 0.00 N ATOM 146 CA CYS A 49 -1.558 2.369 -6.175 1.00 0.00 C ATOM 147 C CYS A 49 -1.055 0.989 -6.566 1.00 0.00 C ATOM 148 O CYS A 49 -0.720 0.745 -7.709 1.00 0.00 O ATOM 149 CB CYS A 49 -3.089 2.343 -6.204 1.00 0.00 C ATOM 150 SG CYS A 49 -3.907 1.097 -5.180 1.00 0.00 S ATOM 0 H CYS A 49 -1.043 3.111 -8.116 1.00 0.00 H new ATOM 0 HA CYS A 49 -1.178 2.616 -5.184 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -3.451 3.324 -5.897 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -3.406 2.195 -7.236 1.00 0.00 H new ATOM 0 HG CYS A 49 -4.873 0.548 -5.854 1.00 0.00 H new ATOM 155 N ASP A 50 -1.019 0.104 -5.602 1.00 0.00 N ATOM 156 CA ASP A 50 -0.542 -1.274 -5.884 1.00 0.00 C ATOM 157 C ASP A 50 -1.019 -2.245 -4.806 1.00 0.00 C ATOM 158 O ASP A 50 -0.467 -3.316 -4.649 1.00 0.00 O ATOM 159 CB ASP A 50 0.997 -1.265 -5.882 1.00 0.00 C ATOM 160 CG ASP A 50 1.506 -0.473 -7.089 1.00 0.00 C ATOM 161 OD1 ASP A 50 1.336 -0.984 -8.183 1.00 0.00 O ATOM 162 OD2 ASP A 50 2.038 0.599 -6.848 1.00 0.00 O ATOM 0 H ASP A 50 -1.299 0.280 -4.637 1.00 0.00 H new ATOM 0 HA ASP A 50 -0.936 -1.594 -6.848 1.00 0.00 H new ATOM 0 HB2 ASP A 50 1.367 -0.819 -4.959 1.00 0.00 H new ATOM 0 HB3 ASP A 50 1.377 -2.286 -5.917 1.00 0.00 H new ATOM 167 N LYS A 51 -2.041 -1.853 -4.076 1.00 0.00 N ATOM 168 CA LYS A 51 -2.566 -2.750 -2.999 1.00 0.00 C ATOM 169 C LYS A 51 -3.712 -3.622 -3.503 1.00 0.00 C ATOM 170 O LYS A 51 -4.757 -3.126 -3.875 1.00 0.00 O ATOM 171 CB LYS A 51 -3.093 -1.876 -1.848 1.00 0.00 C ATOM 172 CG LYS A 51 -1.925 -1.061 -1.238 1.00 0.00 C ATOM 173 CD LYS A 51 -2.238 -0.727 0.230 1.00 0.00 C ATOM 174 CE LYS A 51 -1.141 0.187 0.781 1.00 0.00 C ATOM 175 NZ LYS A 51 -1.226 0.264 2.267 1.00 0.00 N ATOM 0 H LYS A 51 -2.527 -0.962 -4.179 1.00 0.00 H new ATOM 0 HA LYS A 51 -1.755 -3.400 -2.670 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -3.867 -1.202 -2.215 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -3.551 -2.502 -1.083 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -0.998 -1.631 -1.302 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -1.774 -0.143 -1.806 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -3.209 -0.237 0.305 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -2.296 -1.642 0.820 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -0.162 -0.190 0.486 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -1.241 1.184 0.353 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -0.475 0.888 2.626 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -2.154 0.645 2.542 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -1.109 -0.687 2.671 1.00 0.00 H new ATOM 189 N ALA A 52 -3.492 -4.911 -3.508 1.00 0.00 N ATOM 190 CA ALA A 52 -4.554 -5.839 -3.981 1.00 0.00 C ATOM 191 C ALA A 52 -5.557 -6.093 -2.876 1.00 0.00 C ATOM 192 O ALA A 52 -5.344 -5.709 -1.743 1.00 0.00 O ATOM 193 CB ALA A 52 -3.898 -7.169 -4.372 1.00 0.00 C ATOM 0 H ALA A 52 -2.626 -5.357 -3.206 1.00 0.00 H new ATOM 0 HA ALA A 52 -5.069 -5.397 -4.834 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -4.662 -7.863 -4.722 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -3.173 -6.997 -5.167 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -3.392 -7.594 -3.505 1.00 0.00 H new ATOM 199 N PHE A 53 -6.639 -6.737 -3.216 1.00 0.00 N ATOM 200 CA PHE A 53 -7.676 -7.020 -2.173 1.00 0.00 C ATOM 201 C PHE A 53 -8.451 -8.298 -2.464 1.00 0.00 C ATOM 202 O PHE A 53 -8.681 -8.650 -3.601 1.00 0.00 O ATOM 203 CB PHE A 53 -8.652 -5.834 -2.156 1.00 0.00 C ATOM 204 CG PHE A 53 -7.975 -4.669 -1.427 1.00 0.00 C ATOM 205 CD1 PHE A 53 -7.669 -4.770 -0.080 1.00 0.00 C ATOM 206 CD2 PHE A 53 -7.610 -3.524 -2.115 1.00 0.00 C ATOM 207 CE1 PHE A 53 -7.004 -3.746 0.562 1.00 0.00 C ATOM 208 CE2 PHE A 53 -6.946 -2.504 -1.467 1.00 0.00 C ATOM 209 CZ PHE A 53 -6.643 -2.617 -0.130 1.00 0.00 C ATOM 0 H PHE A 53 -6.852 -7.077 -4.154 1.00 0.00 H new ATOM 0 HA PHE A 53 -7.180 -7.154 -1.212 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -8.916 -5.544 -3.173 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -9.578 -6.111 -1.653 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -7.952 -5.655 0.470 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -7.847 -3.429 -3.165 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -6.767 -3.833 1.612 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -6.663 -1.614 -2.010 1.00 0.00 H new ATOM 0 HZ PHE A 53 -6.121 -1.818 0.375 1.00 0.00 H new ATOM 219 N VAL A 54 -8.844 -8.967 -1.400 1.00 0.00 N ATOM 220 CA VAL A 54 -9.614 -10.238 -1.543 1.00 0.00 C ATOM 221 C VAL A 54 -11.083 -10.009 -1.187 1.00 0.00 C ATOM 222 O VAL A 54 -11.970 -10.537 -1.828 1.00 0.00 O ATOM 223 CB VAL A 54 -9.016 -11.279 -0.564 1.00 0.00 C ATOM 224 CG1 VAL A 54 -7.738 -11.860 -1.169 1.00 0.00 C ATOM 225 CG2 VAL A 54 -8.668 -10.600 0.766 1.00 0.00 C ATOM 0 H VAL A 54 -8.661 -8.681 -0.438 1.00 0.00 H new ATOM 0 HA VAL A 54 -9.551 -10.591 -2.572 1.00 0.00 H new ATOM 0 HB VAL A 54 -9.745 -12.071 -0.391 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -7.312 -12.594 -0.484 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -7.971 -12.342 -2.118 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -7.018 -11.059 -1.336 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -8.248 -11.336 1.451 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -7.939 -9.809 0.591 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -9.570 -10.171 1.203 1.00 0.00 H new ATOM 235 N ARG A 55 -11.311 -9.220 -0.162 1.00 0.00 N ATOM 236 CA ARG A 55 -12.714 -8.930 0.267 1.00 0.00 C ATOM 237 C ARG A 55 -13.175 -7.591 -0.317 1.00 0.00 C ATOM 238 O ARG A 55 -12.500 -7.007 -1.141 1.00 0.00 O ATOM 239 CB ARG A 55 -12.741 -8.858 1.829 1.00 0.00 C ATOM 240 CG ARG A 55 -13.208 -10.204 2.407 1.00 0.00 C ATOM 241 CD ARG A 55 -12.170 -11.281 2.084 1.00 0.00 C ATOM 242 NE ARG A 55 -12.629 -12.582 2.650 1.00 0.00 N ATOM 243 CZ ARG A 55 -12.091 -13.693 2.222 1.00 0.00 C ATOM 244 NH1 ARG A 55 -10.797 -13.843 2.311 1.00 0.00 N ATOM 245 NH2 ARG A 55 -12.865 -14.615 1.720 1.00 0.00 N ATOM 0 H ARG A 55 -10.586 -8.766 0.394 1.00 0.00 H new ATOM 0 HA ARG A 55 -13.383 -9.713 -0.090 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -11.748 -8.615 2.208 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -13.410 -8.061 2.153 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -13.341 -10.123 3.486 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -14.176 -10.477 1.986 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -12.038 -11.365 1.005 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -11.202 -11.009 2.503 1.00 0.00 H new ATOM 0 HE ARG A 55 -13.356 -12.604 3.365 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -10.224 -13.100 2.710 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -10.360 -14.704 1.982 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -13.872 -14.462 1.667 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -12.463 -15.489 1.381 1.00 0.00 H new ATOM 259 N ASN A 56 -14.319 -7.125 0.129 1.00 0.00 N ATOM 260 CA ASN A 56 -14.849 -5.822 -0.389 1.00 0.00 C ATOM 261 C ASN A 56 -14.596 -4.677 0.593 1.00 0.00 C ATOM 262 O ASN A 56 -14.107 -3.632 0.214 1.00 0.00 O ATOM 263 CB ASN A 56 -16.366 -5.970 -0.576 1.00 0.00 C ATOM 264 CG ASN A 56 -16.909 -4.737 -1.302 1.00 0.00 C ATOM 265 OD1 ASN A 56 -16.764 -4.594 -2.500 1.00 0.00 O ATOM 266 ND2 ASN A 56 -17.539 -3.824 -0.615 1.00 0.00 N ATOM 0 H ASN A 56 -14.905 -7.587 0.824 1.00 0.00 H new ATOM 0 HA ASN A 56 -14.342 -5.587 -1.325 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -16.587 -6.870 -1.149 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -16.854 -6.080 0.392 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -17.907 -2.996 -1.084 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -17.664 -3.938 0.391 1.00 0.00 H new ATOM 273 N HIS A 57 -14.931 -4.893 1.837 1.00 0.00 N ATOM 274 CA HIS A 57 -14.716 -3.822 2.845 1.00 0.00 C ATOM 275 C HIS A 57 -13.325 -3.200 2.718 1.00 0.00 C ATOM 276 O HIS A 57 -13.190 -1.994 2.693 1.00 0.00 O ATOM 277 CB HIS A 57 -14.911 -4.427 4.264 1.00 0.00 C ATOM 278 CG HIS A 57 -13.639 -5.154 4.725 1.00 0.00 C ATOM 279 ND1 HIS A 57 -12.467 -4.631 5.232 1.00 0.00 N flip ATOM 280 CD2 HIS A 57 -13.479 -6.392 4.721 1.00 0.00 C flip ATOM 281 CE1 HIS A 57 -11.613 -5.651 5.524 1.00 0.00 C flip ATOM 282 NE2 HIS A 57 -12.337 -6.714 5.170 1.00 0.00 N flip ATOM 0 H HIS A 57 -15.340 -5.757 2.194 1.00 0.00 H new ATOM 0 HA HIS A 57 -15.441 -3.026 2.674 1.00 0.00 H new ATOM 0 HB2 HIS A 57 -15.160 -3.635 4.971 1.00 0.00 H new ATOM 0 HB3 HIS A 57 -15.750 -5.122 4.256 1.00 0.00 H new ATOM 0 HD2 HIS A 57 -14.219 -7.100 4.378 1.00 0.00 H new ATOM 0 HE1 HIS A 57 -10.614 -5.610 5.934 1.00 0.00 H new ATOM 0 HE2 HIS A 57 -12.010 -7.677 5.251 1.00 0.00 H new ATOM 290 N ASP A 58 -12.312 -4.022 2.642 1.00 0.00 N ATOM 291 CA ASP A 58 -10.943 -3.459 2.517 1.00 0.00 C ATOM 292 C ASP A 58 -10.915 -2.407 1.419 1.00 0.00 C ATOM 293 O ASP A 58 -10.385 -1.331 1.594 1.00 0.00 O ATOM 294 CB ASP A 58 -9.976 -4.594 2.145 1.00 0.00 C ATOM 295 CG ASP A 58 -10.261 -5.807 3.028 1.00 0.00 C ATOM 296 OD1 ASP A 58 -11.287 -6.417 2.790 1.00 0.00 O ATOM 297 OD2 ASP A 58 -9.436 -6.054 3.891 1.00 0.00 O ATOM 0 H ASP A 58 -12.373 -5.040 2.661 1.00 0.00 H new ATOM 0 HA ASP A 58 -10.649 -3.002 3.462 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -10.094 -4.859 1.094 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -8.945 -4.267 2.278 1.00 0.00 H new ATOM 302 N LEU A 59 -11.501 -2.748 0.308 1.00 0.00 N ATOM 303 CA LEU A 59 -11.543 -1.806 -0.834 1.00 0.00 C ATOM 304 C LEU A 59 -12.226 -0.508 -0.421 1.00 0.00 C ATOM 305 O LEU A 59 -11.930 0.546 -0.945 1.00 0.00 O ATOM 306 CB LEU A 59 -12.360 -2.491 -1.954 1.00 0.00 C ATOM 307 CG LEU A 59 -11.986 -1.919 -3.341 1.00 0.00 C ATOM 308 CD1 LEU A 59 -10.482 -2.255 -3.667 1.00 0.00 C ATOM 309 CD2 LEU A 59 -12.940 -2.529 -4.402 1.00 0.00 C ATOM 0 H LEU A 59 -11.955 -3.646 0.144 1.00 0.00 H new ATOM 0 HA LEU A 59 -10.535 -1.565 -1.172 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -12.176 -3.565 -1.938 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -13.425 -2.347 -1.772 1.00 0.00 H new ATOM 0 HG LEU A 59 -12.095 -0.834 -3.348 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -10.223 -1.850 -4.645 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -9.837 -1.812 -2.908 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -10.344 -3.336 -3.674 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -12.689 -2.135 -5.387 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -12.833 -3.614 -4.407 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -13.970 -2.267 -4.159 1.00 0.00 H new ATOM 321 N ILE A 60 -13.139 -0.610 0.513 1.00 0.00 N ATOM 322 CA ILE A 60 -13.843 0.610 0.966 1.00 0.00 C ATOM 323 C ILE A 60 -12.928 1.446 1.834 1.00 0.00 C ATOM 324 O ILE A 60 -12.707 2.611 1.572 1.00 0.00 O ATOM 325 CB ILE A 60 -15.071 0.205 1.785 1.00 0.00 C ATOM 326 CG1 ILE A 60 -15.904 -0.807 1.005 1.00 0.00 C ATOM 327 CG2 ILE A 60 -15.929 1.460 2.031 1.00 0.00 C ATOM 328 CD1 ILE A 60 -17.132 -1.227 1.843 1.00 0.00 C ATOM 0 H ILE A 60 -13.419 -1.477 0.971 1.00 0.00 H new ATOM 0 HA ILE A 60 -14.145 1.192 0.095 1.00 0.00 H new ATOM 0 HB ILE A 60 -14.751 -0.238 2.728 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -16.228 -0.373 0.059 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -15.300 -1.682 0.764 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -16.810 1.190 2.614 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -15.344 2.199 2.578 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -16.241 1.880 1.075 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -17.725 -1.950 1.283 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -16.798 -1.678 2.777 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -17.741 -0.350 2.061 1.00 0.00 H new ATOM 340 N ARG A 61 -12.407 0.835 2.857 1.00 0.00 N ATOM 341 CA ARG A 61 -11.501 1.578 3.754 1.00 0.00 C ATOM 342 C ARG A 61 -10.211 1.920 3.022 1.00 0.00 C ATOM 343 O ARG A 61 -9.488 2.814 3.412 1.00 0.00 O ATOM 344 CB ARG A 61 -11.175 0.687 4.971 1.00 0.00 C ATOM 345 CG ARG A 61 -10.664 1.569 6.124 1.00 0.00 C ATOM 346 CD ARG A 61 -9.927 0.697 7.154 1.00 0.00 C ATOM 347 NE ARG A 61 -8.523 0.488 6.697 1.00 0.00 N ATOM 348 CZ ARG A 61 -7.678 1.482 6.745 1.00 0.00 C ATOM 349 NH1 ARG A 61 -8.077 2.629 7.225 1.00 0.00 N ATOM 350 NH2 ARG A 61 -6.461 1.296 6.311 1.00 0.00 N ATOM 0 H ARG A 61 -12.571 -0.141 3.106 1.00 0.00 H new ATOM 0 HA ARG A 61 -11.981 2.502 4.078 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -12.064 0.139 5.283 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -10.422 -0.054 4.703 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -9.994 2.338 5.738 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -11.499 2.083 6.599 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -9.937 1.179 8.131 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -10.433 -0.262 7.266 1.00 0.00 H new ATOM 0 HE ARG A 61 -8.225 -0.424 6.350 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -9.036 2.738 7.555 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -7.430 3.416 7.270 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -6.184 0.386 5.942 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -5.787 2.061 6.340 1.00 0.00 H new ATOM 364 N HIS A 62 -9.945 1.191 1.960 1.00 0.00 N ATOM 365 CA HIS A 62 -8.707 1.453 1.182 1.00 0.00 C ATOM 366 C HIS A 62 -8.938 2.567 0.160 1.00 0.00 C ATOM 367 O HIS A 62 -8.159 3.496 0.066 1.00 0.00 O ATOM 368 CB HIS A 62 -8.304 0.163 0.438 1.00 0.00 C ATOM 369 CG HIS A 62 -7.227 0.492 -0.598 1.00 0.00 C ATOM 370 ND1 HIS A 62 -5.994 0.451 -0.390 1.00 0.00 N ATOM 371 CD2 HIS A 62 -7.374 0.988 -1.874 1.00 0.00 C ATOM 372 CE1 HIS A 62 -5.341 0.879 -1.389 1.00 0.00 C ATOM 373 NE2 HIS A 62 -6.137 1.254 -2.390 1.00 0.00 N ATOM 0 H HIS A 62 -10.531 0.434 1.608 1.00 0.00 H new ATOM 0 HA HIS A 62 -7.917 1.763 1.866 1.00 0.00 H new ATOM 0 HB2 HIS A 62 -7.930 -0.577 1.146 1.00 0.00 H new ATOM 0 HB3 HIS A 62 -9.174 -0.275 -0.051 1.00 0.00 H new ATOM 0 HD1 HIS A 62 -5.568 0.116 0.474 1.00 0.00 H new ATOM 0 HD2 HIS A 62 -8.314 1.142 -2.384 1.00 0.00 H new ATOM 0 HE1 HIS A 62 -4.263 0.933 -1.425 1.00 0.00 H new ATOM 381 N LYS A 63 -10.003 2.457 -0.589 1.00 0.00 N ATOM 382 CA LYS A 63 -10.283 3.502 -1.600 1.00 0.00 C ATOM 383 C LYS A 63 -10.473 4.852 -0.931 1.00 0.00 C ATOM 384 O LYS A 63 -10.074 5.870 -1.460 1.00 0.00 O ATOM 385 CB LYS A 63 -11.570 3.115 -2.354 1.00 0.00 C ATOM 386 CG LYS A 63 -11.770 4.048 -3.574 1.00 0.00 C ATOM 387 CD LYS A 63 -10.978 3.510 -4.777 1.00 0.00 C ATOM 388 CE LYS A 63 -11.258 4.393 -5.995 1.00 0.00 C ATOM 389 NZ LYS A 63 -10.609 3.827 -7.211 1.00 0.00 N ATOM 0 H LYS A 63 -10.680 1.696 -0.542 1.00 0.00 H new ATOM 0 HA LYS A 63 -9.443 3.576 -2.291 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -11.510 2.078 -2.685 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -12.428 3.187 -1.686 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -12.829 4.113 -3.824 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -11.438 5.057 -3.330 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -9.911 3.505 -4.553 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -11.265 2.479 -4.986 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -12.333 4.473 -6.154 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -10.886 5.401 -5.813 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -10.809 4.439 -8.028 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -9.581 3.773 -7.063 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -10.983 2.874 -7.392 1.00 0.00 H new ATOM 403 N LYS A 64 -11.079 4.841 0.219 1.00 0.00 N ATOM 404 CA LYS A 64 -11.296 6.119 0.928 1.00 0.00 C ATOM 405 C LYS A 64 -9.981 6.631 1.495 1.00 0.00 C ATOM 406 O LYS A 64 -9.925 7.685 2.094 1.00 0.00 O ATOM 407 CB LYS A 64 -12.278 5.874 2.082 1.00 0.00 C ATOM 408 CG LYS A 64 -13.672 5.610 1.507 1.00 0.00 C ATOM 409 CD LYS A 64 -14.681 5.532 2.653 1.00 0.00 C ATOM 410 CE LYS A 64 -16.071 5.246 2.079 1.00 0.00 C ATOM 411 NZ LYS A 64 -16.597 6.445 1.365 1.00 0.00 N ATOM 0 H LYS A 64 -11.429 4.008 0.693 1.00 0.00 H new ATOM 0 HA LYS A 64 -11.696 6.859 0.235 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -11.951 5.023 2.680 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -12.302 6.739 2.745 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -13.950 6.405 0.815 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -13.675 4.679 0.940 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -14.395 4.747 3.353 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -14.690 6.469 3.210 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -16.021 4.400 1.394 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -16.752 4.966 2.882 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -17.608 6.311 1.160 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -16.474 7.287 1.963 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -16.077 6.574 0.474 1.00 0.00 H new