USER MOD reduce.3.24.130724 H: found=0, std=0, add=240, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 240 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 32 LYS NZ :NH3+ -173:sc= 1.26 (180deg=0.0683) USER MOD Set 1.2: A 33 TYR OH : rot 9:sc= 1.83 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.0246 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 125:sc= 0.763 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 GLN : amide:sc= -0.406 X(o=-0.41,f=-0.21) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HD1:sc= -0.0999 X(o=-0.1,f=-0.0052) USER MOD Single : A 37 HIS :FLIP no HE2:sc= 0.302 F(o=-1.1,f=0.3) USER MOD ----------------------------------------------------------------- ATOM 40 N GLY A 4 2.823 -1.339 19.616 1.00 0.00 N ATOM 41 CA GLY A 4 2.366 -0.752 18.403 1.00 0.00 C ATOM 42 C GLY A 4 3.278 0.330 17.959 1.00 0.00 C ATOM 43 O GLY A 4 3.989 0.936 18.773 1.00 0.00 O ATOM 0 HA2 GLY A 4 2.298 -1.516 17.628 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.362 -0.351 18.544 1.00 0.00 H new ATOM 47 N THR A 5 3.328 0.547 16.699 1.00 0.00 N ATOM 48 CA THR A 5 4.128 1.579 16.154 1.00 0.00 C ATOM 49 C THR A 5 3.396 2.223 14.991 1.00 0.00 C ATOM 50 O THR A 5 2.985 1.538 14.034 1.00 0.00 O ATOM 51 CB THR A 5 5.506 1.025 15.711 1.00 0.00 C ATOM 52 OG1 THR A 5 6.117 0.370 16.839 1.00 0.00 O ATOM 53 CG2 THR A 5 6.428 2.145 15.230 1.00 0.00 C ATOM 0 H THR A 5 2.808 0.007 16.007 1.00 0.00 H new ATOM 0 HA THR A 5 4.309 2.336 16.917 1.00 0.00 H new ATOM 0 HB THR A 5 5.355 0.329 14.886 1.00 0.00 H new ATOM 0 HG1 THR A 5 6.990 0.012 16.576 1.00 0.00 H new ATOM 0 HG21 THR A 5 7.386 1.723 14.927 1.00 0.00 H new ATOM 0 HG22 THR A 5 5.971 2.654 14.381 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.586 2.859 16.039 1.00 0.00 H new ATOM 61 N PHE A 6 3.210 3.512 15.083 1.00 0.00 N ATOM 62 CA PHE A 6 2.588 4.267 14.027 1.00 0.00 C ATOM 63 C PHE A 6 3.573 4.312 12.880 1.00 0.00 C ATOM 64 O PHE A 6 4.695 4.788 13.034 1.00 0.00 O ATOM 65 CB PHE A 6 2.261 5.684 14.520 1.00 0.00 C ATOM 66 CG PHE A 6 1.618 6.581 13.496 1.00 0.00 C ATOM 67 CD1 PHE A 6 0.247 6.577 13.315 1.00 0.00 C ATOM 68 CD2 PHE A 6 2.387 7.440 12.728 1.00 0.00 C ATOM 69 CE1 PHE A 6 -0.345 7.409 12.389 1.00 0.00 C ATOM 70 CE2 PHE A 6 1.801 8.269 11.802 1.00 0.00 C ATOM 71 CZ PHE A 6 0.435 8.255 11.632 1.00 0.00 C ATOM 0 H PHE A 6 3.485 4.069 15.892 1.00 0.00 H new ATOM 0 HA PHE A 6 1.653 3.807 13.708 1.00 0.00 H new ATOM 0 HB2 PHE A 6 1.598 5.609 15.382 1.00 0.00 H new ATOM 0 HB3 PHE A 6 3.182 6.154 14.866 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -0.367 5.914 13.906 1.00 0.00 H new ATOM 0 HD2 PHE A 6 3.459 7.458 12.859 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -1.417 7.398 12.257 1.00 0.00 H new ATOM 0 HE2 PHE A 6 2.412 8.932 11.207 1.00 0.00 H new ATOM 0 HZ PHE A 6 -0.025 8.908 10.905 1.00 0.00 H new ATOM 81 N THR A 7 3.187 3.776 11.770 1.00 0.00 N ATOM 82 CA THR A 7 4.087 3.640 10.679 1.00 0.00 C ATOM 83 C THR A 7 3.614 4.453 9.475 1.00 0.00 C ATOM 84 O THR A 7 2.604 4.136 8.848 1.00 0.00 O ATOM 85 CB THR A 7 4.203 2.147 10.310 1.00 0.00 C ATOM 86 OG1 THR A 7 4.386 1.392 11.524 1.00 0.00 O ATOM 87 CG2 THR A 7 5.399 1.900 9.408 1.00 0.00 C ATOM 0 H THR A 7 2.246 3.423 11.596 1.00 0.00 H new ATOM 0 HA THR A 7 5.065 4.023 10.971 1.00 0.00 H new ATOM 0 HB THR A 7 3.298 1.843 9.784 1.00 0.00 H new ATOM 0 HG1 THR A 7 4.460 0.439 11.308 1.00 0.00 H new ATOM 0 HG21 THR A 7 5.457 0.839 9.163 1.00 0.00 H new ATOM 0 HG22 THR A 7 5.289 2.479 8.491 1.00 0.00 H new ATOM 0 HG23 THR A 7 6.311 2.204 9.921 1.00 0.00 H new ATOM 95 N SER A 8 4.297 5.529 9.209 1.00 0.00 N ATOM 96 CA SER A 8 4.055 6.339 8.042 1.00 0.00 C ATOM 97 C SER A 8 5.385 6.866 7.561 1.00 0.00 C ATOM 98 O SER A 8 6.177 7.335 8.366 1.00 0.00 O ATOM 99 CB SER A 8 3.077 7.462 8.369 1.00 0.00 C ATOM 100 OG SER A 8 1.842 6.904 8.815 1.00 0.00 O ATOM 0 H SER A 8 5.050 5.876 9.803 1.00 0.00 H new ATOM 0 HA SER A 8 3.596 5.750 7.248 1.00 0.00 H new ATOM 0 HB2 SER A 8 3.495 8.109 9.140 1.00 0.00 H new ATOM 0 HB3 SER A 8 2.911 8.082 7.488 1.00 0.00 H new ATOM 0 HG SER A 8 1.615 7.272 9.694 1.00 0.00 H new ATOM 106 N ASP A 9 5.668 6.673 6.272 1.00 0.00 N ATOM 107 CA ASP A 9 6.958 7.039 5.612 1.00 0.00 C ATOM 108 C ASP A 9 8.084 6.088 5.999 1.00 0.00 C ATOM 109 O ASP A 9 8.981 5.813 5.204 1.00 0.00 O ATOM 110 CB ASP A 9 7.373 8.505 5.851 1.00 0.00 C ATOM 111 CG ASP A 9 8.751 8.819 5.289 1.00 0.00 C ATOM 112 OD1 ASP A 9 8.887 8.982 4.063 1.00 0.00 O ATOM 113 OD2 ASP A 9 9.731 8.892 6.068 1.00 0.00 O ATOM 0 H ASP A 9 5.001 6.248 5.627 1.00 0.00 H new ATOM 0 HA ASP A 9 6.776 6.936 4.542 1.00 0.00 H new ATOM 0 HB2 ASP A 9 6.638 9.167 5.393 1.00 0.00 H new ATOM 0 HB3 ASP A 9 7.365 8.712 6.921 1.00 0.00 H new ATOM 118 N LEU A 10 8.006 5.580 7.213 1.00 0.00 N ATOM 119 CA LEU A 10 8.966 4.655 7.774 1.00 0.00 C ATOM 120 C LEU A 10 9.114 3.436 6.861 1.00 0.00 C ATOM 121 O LEU A 10 10.222 3.013 6.570 1.00 0.00 O ATOM 122 CB LEU A 10 8.463 4.266 9.191 1.00 0.00 C ATOM 123 CG LEU A 10 9.387 3.460 10.137 1.00 0.00 C ATOM 124 CD1 LEU A 10 8.800 3.475 11.535 1.00 0.00 C ATOM 125 CD2 LEU A 10 9.547 2.011 9.693 1.00 0.00 C ATOM 0 H LEU A 10 7.247 5.808 7.855 1.00 0.00 H new ATOM 0 HA LEU A 10 9.955 5.107 7.854 1.00 0.00 H new ATOM 0 HB2 LEU A 10 8.194 5.188 9.706 1.00 0.00 H new ATOM 0 HB3 LEU A 10 7.545 3.692 9.065 1.00 0.00 H new ATOM 0 HG LEU A 10 10.370 3.930 10.115 1.00 0.00 H new ATOM 0 HD11 LEU A 10 9.446 2.909 12.207 1.00 0.00 H new ATOM 0 HD12 LEU A 10 8.723 4.504 11.886 1.00 0.00 H new ATOM 0 HD13 LEU A 10 7.808 3.023 11.518 1.00 0.00 H new ATOM 0 HD21 LEU A 10 10.204 1.488 10.388 1.00 0.00 H new ATOM 0 HD22 LEU A 10 8.572 1.525 9.679 1.00 0.00 H new ATOM 0 HD23 LEU A 10 9.980 1.983 8.693 1.00 0.00 H new ATOM 137 N SER A 11 8.013 2.900 6.385 1.00 0.00 N ATOM 138 CA SER A 11 8.101 1.821 5.434 1.00 0.00 C ATOM 139 C SER A 11 7.610 2.285 4.062 1.00 0.00 C ATOM 140 O SER A 11 7.904 1.654 3.030 1.00 0.00 O ATOM 141 CB SER A 11 7.290 0.629 5.938 1.00 0.00 C ATOM 142 OG SER A 11 5.951 1.019 6.218 1.00 0.00 O ATOM 0 H SER A 11 7.067 3.187 6.635 1.00 0.00 H new ATOM 0 HA SER A 11 9.141 1.512 5.328 1.00 0.00 H new ATOM 0 HB2 SER A 11 7.295 -0.164 5.190 1.00 0.00 H new ATOM 0 HB3 SER A 11 7.752 0.222 6.837 1.00 0.00 H new ATOM 0 HG SER A 11 5.445 0.243 6.538 1.00 0.00 H new ATOM 148 N LYS A 12 6.864 3.421 4.062 1.00 0.00 N ATOM 149 CA LYS A 12 6.289 4.051 2.860 1.00 0.00 C ATOM 150 C LYS A 12 5.381 3.049 2.074 1.00 0.00 C ATOM 151 O LYS A 12 5.015 3.259 0.926 1.00 0.00 O ATOM 152 CB LYS A 12 7.435 4.601 2.003 1.00 0.00 C ATOM 153 CG LYS A 12 7.022 5.440 0.824 1.00 0.00 C ATOM 154 CD LYS A 12 8.231 5.937 0.096 1.00 0.00 C ATOM 155 CE LYS A 12 7.838 6.779 -1.102 1.00 0.00 C ATOM 156 NZ LYS A 12 9.002 7.369 -1.796 1.00 0.00 N ATOM 0 H LYS A 12 6.645 3.929 4.919 1.00 0.00 H new ATOM 0 HA LYS A 12 5.639 4.878 3.147 1.00 0.00 H new ATOM 0 HB2 LYS A 12 8.087 5.198 2.640 1.00 0.00 H new ATOM 0 HB3 LYS A 12 8.027 3.762 1.639 1.00 0.00 H new ATOM 0 HG2 LYS A 12 6.399 4.852 0.150 1.00 0.00 H new ATOM 0 HG3 LYS A 12 6.419 6.283 1.161 1.00 0.00 H new ATOM 0 HD2 LYS A 12 8.850 6.527 0.772 1.00 0.00 H new ATOM 0 HD3 LYS A 12 8.835 5.091 -0.232 1.00 0.00 H new ATOM 0 HE2 LYS A 12 7.276 6.163 -1.804 1.00 0.00 H new ATOM 0 HE3 LYS A 12 7.172 7.578 -0.776 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 8.674 7.933 -2.606 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 9.526 7.980 -1.137 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 9.626 6.609 -2.134 1.00 0.00 H new ATOM 170 N GLN A 13 4.975 2.004 2.753 1.00 0.00 N ATOM 171 CA GLN A 13 4.222 0.911 2.140 1.00 0.00 C ATOM 172 C GLN A 13 2.734 1.166 2.039 1.00 0.00 C ATOM 173 O GLN A 13 2.016 0.376 1.418 1.00 0.00 O ATOM 174 CB GLN A 13 4.473 -0.392 2.858 1.00 0.00 C ATOM 175 CG GLN A 13 5.885 -0.930 2.714 1.00 0.00 C ATOM 176 CD GLN A 13 6.270 -1.187 1.267 1.00 0.00 C ATOM 177 OE1 GLN A 13 6.050 -2.278 0.734 1.00 0.00 O ATOM 178 NE2 GLN A 13 6.854 -0.205 0.631 1.00 0.00 N ATOM 0 H GLN A 13 5.152 1.877 3.749 1.00 0.00 H new ATOM 0 HA GLN A 13 4.595 0.846 1.118 1.00 0.00 H new ATOM 0 HB2 GLN A 13 4.256 -0.256 3.918 1.00 0.00 H new ATOM 0 HB3 GLN A 13 3.773 -1.139 2.483 1.00 0.00 H new ATOM 0 HG2 GLN A 13 6.586 -0.220 3.152 1.00 0.00 H new ATOM 0 HG3 GLN A 13 5.976 -1.857 3.280 1.00 0.00 H new ATOM 0 HE21 GLN A 13 7.019 0.683 1.105 1.00 0.00 H new ATOM 0 HE22 GLN A 13 7.144 -0.327 -0.339 1.00 0.00 H new ATOM 234 N GLU A 17 -2.058 6.833 -0.517 1.00 0.00 N ATOM 235 CA GLU A 17 -2.064 8.217 -0.356 1.00 0.00 C ATOM 236 C GLU A 17 -0.828 8.563 0.433 1.00 0.00 C ATOM 237 O GLU A 17 -0.201 7.695 1.047 1.00 0.00 O ATOM 238 CB GLU A 17 -3.391 8.650 0.339 1.00 0.00 C ATOM 239 CG GLU A 17 -3.347 9.873 1.278 1.00 0.00 C ATOM 240 CD GLU A 17 -3.046 11.233 0.624 1.00 0.00 C ATOM 241 OE1 GLU A 17 -2.482 11.270 -0.505 1.00 0.00 O ATOM 242 OE2 GLU A 17 -3.339 12.283 1.261 1.00 0.00 O ATOM 0 HA GLU A 17 -2.035 8.756 -1.303 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.126 8.852 -0.440 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.761 7.800 0.913 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -4.307 9.945 1.788 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.593 9.688 2.043 1.00 0.00 H new ATOM 249 N ALA A 18 -0.453 9.784 0.292 1.00 0.00 N ATOM 250 CA ALA A 18 0.682 10.455 0.900 1.00 0.00 C ATOM 251 C ALA A 18 2.025 9.865 0.468 1.00 0.00 C ATOM 252 O ALA A 18 3.069 10.240 0.965 1.00 0.00 O ATOM 253 CB ALA A 18 0.549 10.515 2.415 1.00 0.00 C ATOM 0 H ALA A 18 -0.976 10.419 -0.311 1.00 0.00 H new ATOM 0 HA ALA A 18 0.670 11.479 0.527 1.00 0.00 H new ATOM 0 HB1 ALA A 18 1.416 11.024 2.836 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -0.356 11.061 2.679 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.492 9.503 2.816 1.00 0.00 H new ATOM 259 N VAL A 19 1.968 8.940 -0.444 1.00 0.00 N ATOM 260 CA VAL A 19 3.122 8.412 -1.106 1.00 0.00 C ATOM 261 C VAL A 19 3.075 8.898 -2.532 1.00 0.00 C ATOM 262 O VAL A 19 4.012 9.506 -3.031 1.00 0.00 O ATOM 263 CB VAL A 19 3.160 6.868 -1.035 1.00 0.00 C ATOM 264 CG1 VAL A 19 4.303 6.306 -1.861 1.00 0.00 C ATOM 265 CG2 VAL A 19 3.303 6.428 0.412 1.00 0.00 C ATOM 0 H VAL A 19 1.092 8.521 -0.756 1.00 0.00 H new ATOM 0 HA VAL A 19 4.033 8.756 -0.616 1.00 0.00 H new ATOM 0 HB VAL A 19 2.227 6.484 -1.446 1.00 0.00 H new ATOM 0 HG11 VAL A 19 4.302 5.218 -1.790 1.00 0.00 H new ATOM 0 HG12 VAL A 19 4.179 6.602 -2.903 1.00 0.00 H new ATOM 0 HG13 VAL A 19 5.249 6.694 -1.484 1.00 0.00 H new ATOM 0 HG21 VAL A 19 3.330 5.339 0.460 1.00 0.00 H new ATOM 0 HG22 VAL A 19 4.227 6.832 0.826 1.00 0.00 H new ATOM 0 HG23 VAL A 19 2.455 6.796 0.990 1.00 0.00 H new ATOM 275 N ARG A 20 1.912 8.684 -3.148 1.00 0.00 N ATOM 276 CA ARG A 20 1.625 9.147 -4.505 1.00 0.00 C ATOM 277 C ARG A 20 1.635 10.669 -4.559 1.00 0.00 C ATOM 278 O ARG A 20 1.919 11.265 -5.582 1.00 0.00 O ATOM 279 CB ARG A 20 0.235 8.671 -4.934 1.00 0.00 C ATOM 280 CG ARG A 20 0.045 7.171 -5.010 1.00 0.00 C ATOM 281 CD ARG A 20 1.009 6.509 -5.976 1.00 0.00 C ATOM 282 NE ARG A 20 0.754 5.078 -6.054 1.00 0.00 N ATOM 283 CZ ARG A 20 1.489 4.180 -6.706 1.00 0.00 C ATOM 284 NH1 ARG A 20 2.565 4.546 -7.384 1.00 0.00 N ATOM 285 NH2 ARG A 20 1.123 2.916 -6.695 1.00 0.00 N ATOM 0 H ARG A 20 1.137 8.181 -2.716 1.00 0.00 H new ATOM 0 HA ARG A 20 2.390 8.744 -5.169 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -0.498 9.076 -4.236 1.00 0.00 H new ATOM 0 HB3 ARG A 20 0.012 9.096 -5.913 1.00 0.00 H new ATOM 0 HG2 ARG A 20 0.178 6.741 -4.017 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -0.978 6.953 -5.317 1.00 0.00 H new ATOM 0 HD2 ARG A 20 0.906 6.957 -6.965 1.00 0.00 H new ATOM 0 HD3 ARG A 20 2.035 6.684 -5.652 1.00 0.00 H new ATOM 0 HE ARG A 20 -0.068 4.729 -5.561 1.00 0.00 H new ATOM 0 HH11 ARG A 20 2.841 5.528 -7.412 1.00 0.00 H new ATOM 0 HH12 ARG A 20 3.118 3.846 -7.879 1.00 0.00 H new ATOM 0 HH21 ARG A 20 0.283 2.633 -6.190 1.00 0.00 H new ATOM 0 HH22 ARG A 20 1.679 2.220 -7.191 1.00 0.00 H new ATOM 299 N CYS A 21 1.300 11.272 -3.448 1.00 0.00 N ATOM 300 CA CYS A 21 1.206 12.704 -3.360 1.00 0.00 C ATOM 301 C CYS A 21 2.399 13.281 -2.596 1.00 0.00 C ATOM 302 O CYS A 21 2.520 14.482 -2.464 1.00 0.00 O ATOM 303 CB CYS A 21 -0.139 13.131 -2.721 1.00 0.00 C ATOM 304 SG CYS A 21 -0.474 14.936 -2.775 1.00 0.00 S ATOM 0 H CYS A 21 1.085 10.783 -2.579 1.00 0.00 H new ATOM 0 HA CYS A 21 1.233 13.112 -4.371 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.949 12.609 -3.230 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.152 12.804 -1.681 1.00 0.00 H new ATOM 309 N PHE A 22 3.284 12.412 -2.103 1.00 0.00 N ATOM 310 CA PHE A 22 4.338 12.833 -1.174 1.00 0.00 C ATOM 311 C PHE A 22 5.233 13.936 -1.726 1.00 0.00 C ATOM 312 O PHE A 22 5.254 15.036 -1.185 1.00 0.00 O ATOM 313 CB PHE A 22 5.202 11.662 -0.703 1.00 0.00 C ATOM 314 CG PHE A 22 6.127 12.063 0.403 1.00 0.00 C ATOM 315 CD1 PHE A 22 5.656 12.115 1.692 1.00 0.00 C ATOM 316 CD2 PHE A 22 7.443 12.432 0.154 1.00 0.00 C ATOM 317 CE1 PHE A 22 6.468 12.515 2.724 1.00 0.00 C ATOM 318 CE2 PHE A 22 8.262 12.844 1.180 1.00 0.00 C ATOM 319 CZ PHE A 22 7.772 12.885 2.471 1.00 0.00 C ATOM 0 H PHE A 22 3.293 11.417 -2.329 1.00 0.00 H new ATOM 0 HA PHE A 22 3.799 13.242 -0.319 1.00 0.00 H new ATOM 0 HB2 PHE A 22 4.559 10.850 -0.363 1.00 0.00 H new ATOM 0 HB3 PHE A 22 5.783 11.279 -1.542 1.00 0.00 H new ATOM 0 HD1 PHE A 22 4.633 11.837 1.897 1.00 0.00 H new ATOM 0 HD2 PHE A 22 7.827 12.395 -0.855 1.00 0.00 H new ATOM 0 HE1 PHE A 22 6.086 12.540 3.734 1.00 0.00 H new ATOM 0 HE2 PHE A 22 9.282 13.134 0.977 1.00 0.00 H new ATOM 0 HZ PHE A 22 8.410 13.207 3.281 1.00 0.00 H new ATOM 329 N ILE A 23 5.943 13.648 -2.799 1.00 0.00 N ATOM 330 CA ILE A 23 6.905 14.590 -3.369 1.00 0.00 C ATOM 331 C ILE A 23 6.162 15.758 -3.965 1.00 0.00 C ATOM 332 O ILE A 23 6.595 16.902 -3.877 1.00 0.00 O ATOM 333 CB ILE A 23 7.853 13.940 -4.453 1.00 0.00 C ATOM 334 CG1 ILE A 23 8.737 12.837 -3.856 1.00 0.00 C ATOM 335 CG2 ILE A 23 8.745 14.988 -5.110 1.00 0.00 C ATOM 336 CD1 ILE A 23 8.034 11.547 -3.507 1.00 0.00 C ATOM 0 H ILE A 23 5.876 12.763 -3.302 1.00 0.00 H new ATOM 0 HA ILE A 23 7.552 14.920 -2.556 1.00 0.00 H new ATOM 0 HB ILE A 23 7.199 13.497 -5.204 1.00 0.00 H new ATOM 0 HG12 ILE A 23 9.535 12.614 -4.565 1.00 0.00 H new ATOM 0 HG13 ILE A 23 9.211 13.226 -2.955 1.00 0.00 H new ATOM 0 HG21 ILE A 23 9.385 14.508 -5.851 1.00 0.00 H new ATOM 0 HG22 ILE A 23 8.125 15.739 -5.599 1.00 0.00 H new ATOM 0 HG23 ILE A 23 9.364 15.466 -4.351 1.00 0.00 H new ATOM 0 HD11 ILE A 23 8.754 10.841 -3.094 1.00 0.00 H new ATOM 0 HD12 ILE A 23 7.256 11.745 -2.770 1.00 0.00 H new ATOM 0 HD13 ILE A 23 7.584 11.123 -4.405 1.00 0.00 H new ATOM 348 N GLU A 24 5.014 15.446 -4.501 1.00 0.00 N ATOM 349 CA GLU A 24 4.123 16.416 -5.113 1.00 0.00 C ATOM 350 C GLU A 24 3.799 17.510 -4.077 1.00 0.00 C ATOM 351 O GLU A 24 4.038 18.698 -4.299 1.00 0.00 O ATOM 352 CB GLU A 24 2.810 15.739 -5.511 1.00 0.00 C ATOM 353 CG GLU A 24 2.924 14.318 -6.019 1.00 0.00 C ATOM 354 CD GLU A 24 3.770 14.140 -7.241 1.00 0.00 C ATOM 355 OE1 GLU A 24 3.246 14.318 -8.355 1.00 0.00 O ATOM 356 OE2 GLU A 24 4.947 13.747 -7.109 1.00 0.00 O ATOM 0 H GLU A 24 4.656 14.491 -4.529 1.00 0.00 H new ATOM 0 HA GLU A 24 4.604 16.840 -5.995 1.00 0.00 H new ATOM 0 HB2 GLU A 24 2.146 15.743 -4.647 1.00 0.00 H new ATOM 0 HB3 GLU A 24 2.332 16.343 -6.283 1.00 0.00 H new ATOM 0 HG2 GLU A 24 3.332 13.697 -5.222 1.00 0.00 H new ATOM 0 HG3 GLU A 24 1.922 13.945 -6.233 1.00 0.00 H new ATOM 363 N CYS A 25 3.316 17.064 -2.926 1.00 0.00 N ATOM 364 CA CYS A 25 2.932 17.918 -1.800 1.00 0.00 C ATOM 365 C CYS A 25 4.153 18.549 -1.149 1.00 0.00 C ATOM 366 O CYS A 25 4.087 19.660 -0.605 1.00 0.00 O ATOM 367 CB CYS A 25 2.161 17.081 -0.771 1.00 0.00 C ATOM 368 SG CYS A 25 1.689 17.961 0.754 1.00 0.00 S ATOM 0 H CYS A 25 3.175 16.071 -2.740 1.00 0.00 H new ATOM 0 HA CYS A 25 2.298 18.723 -2.172 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.257 16.697 -1.244 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.770 16.219 -0.499 1.00 0.00 H new ATOM 373 N LEU A 26 5.263 17.842 -1.221 1.00 0.00 N ATOM 374 CA LEU A 26 6.528 18.281 -0.661 1.00 0.00 C ATOM 375 C LEU A 26 7.021 19.516 -1.415 1.00 0.00 C ATOM 376 O LEU A 26 7.779 20.340 -0.878 1.00 0.00 O ATOM 377 CB LEU A 26 7.549 17.142 -0.782 1.00 0.00 C ATOM 378 CG LEU A 26 8.891 17.312 -0.079 1.00 0.00 C ATOM 379 CD1 LEU A 26 8.699 17.374 1.422 1.00 0.00 C ATOM 380 CD2 LEU A 26 9.814 16.169 -0.447 1.00 0.00 C ATOM 0 H LEU A 26 5.313 16.931 -1.677 1.00 0.00 H new ATOM 0 HA LEU A 26 6.400 18.541 0.390 1.00 0.00 H new ATOM 0 HB2 LEU A 26 7.084 16.233 -0.400 1.00 0.00 H new ATOM 0 HB3 LEU A 26 7.745 16.979 -1.842 1.00 0.00 H new ATOM 0 HG LEU A 26 9.343 18.249 -0.405 1.00 0.00 H new ATOM 0 HD11 LEU A 26 9.667 17.495 1.908 1.00 0.00 H new ATOM 0 HD12 LEU A 26 8.059 18.220 1.672 1.00 0.00 H new ATOM 0 HD13 LEU A 26 8.233 16.451 1.768 1.00 0.00 H new ATOM 0 HD21 LEU A 26 10.771 16.297 0.059 1.00 0.00 H new ATOM 0 HD22 LEU A 26 9.364 15.225 -0.140 1.00 0.00 H new ATOM 0 HD23 LEU A 26 9.972 16.162 -1.525 1.00 0.00 H new ATOM 392 N LYS A 27 6.595 19.640 -2.656 1.00 0.00 N ATOM 393 CA LYS A 27 6.948 20.785 -3.455 1.00 0.00 C ATOM 394 C LYS A 27 5.805 21.784 -3.406 1.00 0.00 C ATOM 395 O LYS A 27 5.964 22.914 -2.941 1.00 0.00 O ATOM 396 CB LYS A 27 7.236 20.395 -4.917 1.00 0.00 C ATOM 397 CG LYS A 27 8.235 19.241 -5.109 1.00 0.00 C ATOM 398 CD LYS A 27 9.554 19.441 -4.357 1.00 0.00 C ATOM 399 CE LYS A 27 10.337 20.654 -4.837 1.00 0.00 C ATOM 400 NZ LYS A 27 11.605 20.812 -4.085 1.00 0.00 N ATOM 0 H LYS A 27 6.003 18.958 -3.129 1.00 0.00 H new ATOM 0 HA LYS A 27 7.859 21.224 -3.048 1.00 0.00 H new ATOM 0 HB2 LYS A 27 6.295 20.121 -5.394 1.00 0.00 H new ATOM 0 HB3 LYS A 27 7.616 21.272 -5.441 1.00 0.00 H new ATOM 0 HG2 LYS A 27 7.773 18.312 -4.775 1.00 0.00 H new ATOM 0 HG3 LYS A 27 8.446 19.127 -6.172 1.00 0.00 H new ATOM 0 HD2 LYS A 27 9.346 19.549 -3.293 1.00 0.00 H new ATOM 0 HD3 LYS A 27 10.170 18.549 -4.473 1.00 0.00 H new ATOM 0 HE2 LYS A 27 10.553 20.552 -5.900 1.00 0.00 H new ATOM 0 HE3 LYS A 27 9.729 21.551 -4.720 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 12.115 21.648 -4.436 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 11.396 20.934 -3.074 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 12.195 19.966 -4.217 1.00 0.00 H new ATOM 414 N GLY A 28 4.651 21.336 -3.829 1.00 0.00 N ATOM 415 CA GLY A 28 3.481 22.160 -3.859 1.00 0.00 C ATOM 416 C GLY A 28 2.638 21.824 -5.024 1.00 0.00 C ATOM 417 O GLY A 28 3.026 22.066 -6.168 1.00 0.00 O ATOM 0 H GLY A 28 4.501 20.384 -4.163 1.00 0.00 H new ATOM 0 HA2 GLY A 28 2.911 22.025 -2.940 1.00 0.00 H new ATOM 0 HA3 GLY A 28 3.770 23.210 -3.903 1.00 0.00 H new ATOM 421 N ILE A 29 1.518 21.251 -4.752 1.00 0.00 N ATOM 422 CA ILE A 29 0.584 20.902 -5.711 1.00 0.00 C ATOM 423 C ILE A 29 -0.760 21.220 -5.149 1.00 0.00 C ATOM 424 O ILE A 29 -1.013 21.060 -3.952 1.00 0.00 O ATOM 425 CB ILE A 29 0.677 19.400 -6.210 1.00 0.00 C ATOM 426 CG1 ILE A 29 0.531 18.358 -5.079 1.00 0.00 C ATOM 427 CG2 ILE A 29 1.948 19.150 -6.998 1.00 0.00 C ATOM 428 CD1 ILE A 29 -0.886 17.957 -4.752 1.00 0.00 C ATOM 0 H ILE A 29 1.235 21.010 -3.802 1.00 0.00 H new ATOM 0 HA ILE A 29 0.784 21.478 -6.614 1.00 0.00 H new ATOM 0 HB ILE A 29 -0.180 19.265 -6.870 1.00 0.00 H new ATOM 0 HG12 ILE A 29 1.089 17.464 -5.357 1.00 0.00 H new ATOM 0 HG13 ILE A 29 0.996 18.757 -4.177 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.976 18.110 -7.323 1.00 0.00 H new ATOM 0 HG22 ILE A 29 1.970 19.803 -7.870 1.00 0.00 H new ATOM 0 HG23 ILE A 29 2.813 19.357 -6.368 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -0.880 17.223 -3.946 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -1.449 18.836 -4.438 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -1.354 17.522 -5.635 1.00 0.00 H new ATOM 440 N GLY A 30 -1.513 21.790 -5.955 1.00 0.00 N ATOM 441 CA GLY A 30 -2.913 22.071 -5.677 1.00 0.00 C ATOM 442 C GLY A 30 -3.742 20.798 -5.576 1.00 0.00 C ATOM 443 O GLY A 30 -3.384 19.858 -4.863 1.00 0.00 O ATOM 0 H GLY A 30 -1.207 22.106 -6.876 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -2.992 22.630 -4.745 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -3.319 22.706 -6.465 1.00 0.00 H new ATOM 447 N HIS A 31 -4.852 20.742 -6.236 1.00 0.00 N ATOM 448 CA HIS A 31 -5.654 19.550 -6.141 1.00 0.00 C ATOM 449 C HIS A 31 -5.362 18.643 -7.326 1.00 0.00 C ATOM 450 O HIS A 31 -5.973 18.763 -8.396 1.00 0.00 O ATOM 451 CB HIS A 31 -7.145 19.870 -6.016 1.00 0.00 C ATOM 452 CG HIS A 31 -7.984 18.706 -5.558 1.00 0.00 C ATOM 453 ND1 HIS A 31 -9.347 18.645 -5.699 1.00 0.00 N ATOM 454 CD2 HIS A 31 -7.627 17.575 -4.891 1.00 0.00 C ATOM 455 CE1 HIS A 31 -9.776 17.520 -5.130 1.00 0.00 C ATOM 456 NE2 HIS A 31 -8.765 16.828 -4.618 1.00 0.00 N ATOM 0 H HIS A 31 -5.223 21.481 -6.833 1.00 0.00 H new ATOM 0 HA HIS A 31 -5.384 19.022 -5.226 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -7.272 20.695 -5.314 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -7.515 20.214 -6.982 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -6.619 17.302 -4.617 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -10.810 17.211 -5.090 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -8.814 15.935 -4.127 1.00 0.00 H new ATOM 464 N LYS A 32 -4.380 17.791 -7.160 1.00 0.00 N ATOM 465 CA LYS A 32 -3.979 16.897 -8.225 1.00 0.00 C ATOM 466 C LYS A 32 -4.413 15.465 -7.938 1.00 0.00 C ATOM 467 O LYS A 32 -4.727 14.710 -8.857 1.00 0.00 O ATOM 468 CB LYS A 32 -2.456 16.974 -8.467 1.00 0.00 C ATOM 469 CG LYS A 32 -1.966 16.132 -9.649 1.00 0.00 C ATOM 470 CD LYS A 32 -0.465 16.270 -9.861 1.00 0.00 C ATOM 471 CE LYS A 32 0.020 15.448 -11.057 1.00 0.00 C ATOM 472 NZ LYS A 32 -0.207 13.992 -10.882 1.00 0.00 N ATOM 0 H LYS A 32 -3.842 17.696 -6.299 1.00 0.00 H new ATOM 0 HA LYS A 32 -4.483 17.220 -9.136 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -2.178 18.014 -8.636 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -1.939 16.649 -7.564 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -2.213 15.085 -9.476 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -2.490 16.438 -10.554 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -0.215 17.320 -10.017 1.00 0.00 H new ATOM 0 HD3 LYS A 32 0.060 15.947 -8.962 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -0.494 15.786 -11.957 1.00 0.00 H new ATOM 0 HE3 LYS A 32 1.084 15.630 -11.210 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 0.244 13.474 -11.663 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 0.204 13.683 -9.978 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -1.229 13.797 -10.882 1.00 0.00 H new ATOM 486 N TYR A 33 -4.461 15.097 -6.674 1.00 0.00 N ATOM 487 CA TYR A 33 -4.799 13.735 -6.328 1.00 0.00 C ATOM 488 C TYR A 33 -6.093 13.682 -5.549 1.00 0.00 C ATOM 489 O TYR A 33 -6.269 14.417 -4.573 1.00 0.00 O ATOM 490 CB TYR A 33 -3.663 13.036 -5.561 1.00 0.00 C ATOM 491 CG TYR A 33 -2.370 12.945 -6.339 1.00 0.00 C ATOM 492 CD1 TYR A 33 -1.505 14.025 -6.413 1.00 0.00 C ATOM 493 CD2 TYR A 33 -2.034 11.795 -7.030 1.00 0.00 C ATOM 494 CE1 TYR A 33 -0.352 13.961 -7.146 1.00 0.00 C ATOM 495 CE2 TYR A 33 -0.883 11.726 -7.776 1.00 0.00 C ATOM 496 CZ TYR A 33 -0.045 12.809 -7.831 1.00 0.00 C ATOM 497 OH TYR A 33 1.083 12.755 -8.613 1.00 0.00 O ATOM 0 H TYR A 33 -4.273 15.712 -5.882 1.00 0.00 H new ATOM 0 HA TYR A 33 -4.939 13.189 -7.261 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -3.480 13.574 -4.631 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -3.985 12.031 -5.290 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -1.746 14.934 -5.882 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -2.688 10.937 -6.982 1.00 0.00 H new ATOM 0 HE1 TYR A 33 0.314 14.811 -7.187 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -0.640 10.823 -8.316 1.00 0.00 H new ATOM 0 HH TYR A 33 1.622 13.560 -8.466 1.00 0.00 H new ATOM 507 N PRO A 34 -6.980 12.760 -5.938 1.00 0.00 N ATOM 508 CA PRO A 34 -8.342 12.611 -5.367 1.00 0.00 C ATOM 509 C PRO A 34 -8.344 12.194 -3.892 1.00 0.00 C ATOM 510 O PRO A 34 -9.358 12.306 -3.190 1.00 0.00 O ATOM 511 CB PRO A 34 -8.946 11.483 -6.222 1.00 0.00 C ATOM 512 CG PRO A 34 -7.784 10.741 -6.763 1.00 0.00 C ATOM 513 CD PRO A 34 -6.726 11.766 -6.995 1.00 0.00 C ATOM 0 HA PRO A 34 -8.888 13.554 -5.390 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -9.584 10.833 -5.623 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -9.565 11.885 -7.024 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -7.444 9.979 -6.061 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -8.043 10.228 -7.689 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -5.727 11.338 -6.913 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -6.804 12.207 -7.989 1.00 0.00 H new ATOM 521 N PHE A 35 -7.233 11.705 -3.450 1.00 0.00 N ATOM 522 CA PHE A 35 -7.072 11.221 -2.097 1.00 0.00 C ATOM 523 C PHE A 35 -6.137 12.073 -1.303 1.00 0.00 C ATOM 524 O PHE A 35 -6.062 11.934 -0.094 1.00 0.00 O ATOM 525 CB PHE A 35 -6.541 9.791 -2.125 1.00 0.00 C ATOM 526 CG PHE A 35 -5.410 9.601 -3.092 1.00 0.00 C ATOM 527 CD1 PHE A 35 -4.094 9.915 -2.761 1.00 0.00 C ATOM 528 CD2 PHE A 35 -5.678 9.134 -4.354 1.00 0.00 C ATOM 529 CE1 PHE A 35 -3.098 9.750 -3.666 1.00 0.00 C ATOM 530 CE2 PHE A 35 -4.689 8.970 -5.273 1.00 0.00 C ATOM 531 CZ PHE A 35 -3.384 9.272 -4.936 1.00 0.00 C ATOM 0 H PHE A 35 -6.391 11.624 -4.019 1.00 0.00 H new ATOM 0 HA PHE A 35 -8.050 11.257 -1.618 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -6.206 9.515 -1.125 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -7.353 9.113 -2.388 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -3.865 10.293 -1.776 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -6.695 8.892 -4.623 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -2.080 9.991 -3.397 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -4.923 8.605 -6.262 1.00 0.00 H new ATOM 0 HZ PHE A 35 -2.591 9.137 -5.657 1.00 0.00 H new ATOM 541 N CYS A 36 -5.451 12.965 -1.963 1.00 0.00 N ATOM 542 CA CYS A 36 -4.406 13.695 -1.314 1.00 0.00 C ATOM 543 C CYS A 36 -4.938 14.776 -0.431 1.00 0.00 C ATOM 544 O CYS A 36 -5.529 15.755 -0.899 1.00 0.00 O ATOM 545 CB CYS A 36 -3.393 14.244 -2.300 1.00 0.00 C ATOM 546 SG CYS A 36 -2.050 15.208 -1.532 1.00 0.00 S ATOM 0 H CYS A 36 -5.598 13.201 -2.944 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.886 12.980 -0.677 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -2.957 13.414 -2.856 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -3.911 14.875 -3.022 1.00 0.00 H new ATOM 551 N HIS A 37 -4.758 14.577 0.844 1.00 0.00 N ATOM 552 CA HIS A 37 -5.136 15.552 1.838 1.00 0.00 C ATOM 553 C HIS A 37 -3.927 16.339 2.271 1.00 0.00 C ATOM 554 O HIS A 37 -4.035 17.309 3.023 1.00 0.00 O ATOM 555 CB HIS A 37 -5.851 14.909 3.035 1.00 0.00 C ATOM 556 CG HIS A 37 -7.273 14.522 2.750 1.00 0.00 C ATOM 557 ND1 HIS A 37 -7.774 13.603 1.894 1.00 0.00 N flip ATOM 558 CD2 HIS A 37 -8.364 15.101 3.360 1.00 0.00 C flip ATOM 559 CE1 HIS A 37 -9.164 13.614 1.970 1.00 0.00 C flip ATOM 560 NE2 HIS A 37 -9.466 14.536 2.869 1.00 0.00 N flip ATOM 0 H HIS A 37 -4.342 13.729 1.230 1.00 0.00 H new ATOM 0 HA HIS A 37 -5.853 16.237 1.385 1.00 0.00 H new ATOM 0 HB2 HIS A 37 -5.297 14.023 3.345 1.00 0.00 H new ATOM 0 HB3 HIS A 37 -5.834 15.605 3.874 1.00 0.00 H new ATOM 0 HD1 HIS A 37 -7.221 12.997 1.288 1.00 0.00 H new ATOM 0 HD2 HIS A 37 -8.332 15.879 4.108 1.00 0.00 H new ATOM 0 HE1 HIS A 37 -9.853 12.998 1.411 1.00 0.00 H new ATOM 568 N CYS A 38 -2.764 15.930 1.770 1.00 0.00 N ATOM 569 CA CYS A 38 -1.517 16.637 2.037 1.00 0.00 C ATOM 570 C CYS A 38 -1.557 17.988 1.340 1.00 0.00 C ATOM 571 O CYS A 38 -1.126 19.013 1.876 1.00 0.00 O ATOM 572 CB CYS A 38 -0.308 15.800 1.582 1.00 0.00 C ATOM 573 SG CYS A 38 1.320 16.467 2.076 1.00 0.00 S ATOM 0 H CYS A 38 -2.661 15.109 1.174 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.407 16.798 3.109 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -0.409 14.793 1.986 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -0.334 15.712 0.496 1.00 0.00 H new