USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 206 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 Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 HIS : no HD1:sc= -6.08! C(o=-6.1!,f=-7.5!) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 180:sc= -0.0215 USER MOD ----------------------------------------------------------------- ATOM 17 N CYS A 2 -6.034 4.971 -3.736 1.00 0.00 N ATOM 18 CA CYS A 2 -4.919 4.084 -3.297 1.00 0.00 C ATOM 19 C CYS A 2 -4.682 4.236 -1.796 1.00 0.00 C ATOM 20 O CYS A 2 -5.386 4.953 -1.113 1.00 0.00 O ATOM 21 CB CYS A 2 -3.697 4.559 -4.076 1.00 0.00 C ATOM 22 SG CYS A 2 -3.531 6.353 -3.914 1.00 0.00 S ATOM 0 HA CYS A 2 -5.137 3.032 -3.483 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -2.800 4.066 -3.701 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -3.795 4.286 -5.127 1.00 0.00 H new ATOM 27 N ARG A 3 -3.693 3.566 -1.281 1.00 0.00 N ATOM 28 CA ARG A 3 -3.404 3.667 0.174 1.00 0.00 C ATOM 29 C ARG A 3 -1.930 4.006 0.403 1.00 0.00 C ATOM 30 O ARG A 3 -1.055 3.510 -0.278 1.00 0.00 O ATOM 31 CB ARG A 3 -3.732 2.288 0.738 1.00 0.00 C ATOM 32 CG ARG A 3 -4.655 2.448 1.943 1.00 0.00 C ATOM 33 CD ARG A 3 -6.105 2.214 1.512 1.00 0.00 C ATOM 34 NE ARG A 3 -6.790 1.705 2.733 1.00 0.00 N ATOM 35 CZ ARG A 3 -7.258 2.544 3.618 1.00 0.00 C ATOM 36 NH1 ARG A 3 -8.250 3.334 3.309 1.00 0.00 N ATOM 37 NH2 ARG A 3 -6.735 2.591 4.812 1.00 0.00 N ATOM 0 H ARG A 3 -3.071 2.951 -1.806 1.00 0.00 H new ATOM 0 HA ARG A 3 -3.985 4.454 0.655 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -4.212 1.674 -0.024 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -2.817 1.774 1.031 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -4.378 1.739 2.723 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -4.547 3.447 2.367 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -6.565 3.136 1.156 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -6.163 1.493 0.697 1.00 0.00 H new ATOM 0 HE ARG A 3 -6.894 0.701 2.878 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -8.660 3.296 2.376 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -8.615 3.989 4.001 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -5.961 1.973 5.054 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -7.100 3.246 5.503 1.00 0.00 H new ATOM 51 N TYR A 4 -1.653 4.851 1.354 1.00 0.00 N ATOM 52 CA TYR A 4 -0.239 5.230 1.626 1.00 0.00 C ATOM 53 C TYR A 4 0.528 4.048 2.227 1.00 0.00 C ATOM 54 O TYR A 4 0.114 2.909 2.137 1.00 0.00 O ATOM 55 CB TYR A 4 -0.329 6.387 2.627 1.00 0.00 C ATOM 56 CG TYR A 4 -0.659 7.674 1.900 1.00 0.00 C ATOM 57 CD1 TYR A 4 -1.097 7.644 0.568 1.00 0.00 C ATOM 58 CD2 TYR A 4 -0.525 8.901 2.562 1.00 0.00 C ATOM 59 CE1 TYR A 4 -1.401 8.838 -0.097 1.00 0.00 C ATOM 60 CE2 TYR A 4 -0.829 10.094 1.896 1.00 0.00 C ATOM 61 CZ TYR A 4 -1.269 10.063 0.567 1.00 0.00 C ATOM 62 OH TYR A 4 -1.568 11.238 -0.090 1.00 0.00 O ATOM 0 H TYR A 4 -2.345 5.297 1.956 1.00 0.00 H new ATOM 0 HA TYR A 4 0.295 5.515 0.719 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -1.094 6.175 3.374 1.00 0.00 H new ATOM 0 HB3 TYR A 4 0.616 6.492 3.160 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -1.200 6.699 0.055 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -0.187 8.927 3.587 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -1.738 8.814 -1.123 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -0.724 11.039 2.408 1.00 0.00 H new ATOM 0 HH TYR A 4 -1.424 11.996 0.514 1.00 0.00 H new ATOM 72 N LEU A 5 1.652 4.320 2.822 1.00 0.00 N ATOM 73 CA LEU A 5 2.481 3.231 3.421 1.00 0.00 C ATOM 74 C LEU A 5 1.632 2.211 4.185 1.00 0.00 C ATOM 75 O LEU A 5 0.478 2.438 4.492 1.00 0.00 O ATOM 76 CB LEU A 5 3.423 3.943 4.391 1.00 0.00 C ATOM 77 CG LEU A 5 4.679 4.394 3.653 1.00 0.00 C ATOM 78 CD1 LEU A 5 4.799 5.912 3.750 1.00 0.00 C ATOM 79 CD2 LEU A 5 5.908 3.744 4.294 1.00 0.00 C ATOM 0 H LEU A 5 2.039 5.258 2.922 1.00 0.00 H new ATOM 0 HA LEU A 5 3.003 2.671 2.645 1.00 0.00 H new ATOM 0 HB2 LEU A 5 2.921 4.803 4.834 1.00 0.00 H new ATOM 0 HB3 LEU A 5 3.691 3.274 5.209 1.00 0.00 H new ATOM 0 HG LEU A 5 4.616 4.097 2.606 1.00 0.00 H new ATOM 0 HD11 LEU A 5 5.695 6.240 3.224 1.00 0.00 H new ATOM 0 HD12 LEU A 5 3.922 6.376 3.298 1.00 0.00 H new ATOM 0 HD13 LEU A 5 4.865 6.206 4.798 1.00 0.00 H new ATOM 0 HD21 LEU A 5 6.806 4.066 3.767 1.00 0.00 H new ATOM 0 HD22 LEU A 5 5.974 4.043 5.340 1.00 0.00 H new ATOM 0 HD23 LEU A 5 5.820 2.659 4.232 1.00 0.00 H new ATOM 91 N PHE A 6 2.227 1.093 4.505 1.00 0.00 N ATOM 92 CA PHE A 6 1.523 0.023 5.271 1.00 0.00 C ATOM 93 C PHE A 6 0.042 -0.049 4.901 1.00 0.00 C ATOM 94 O PHE A 6 -0.806 -0.300 5.734 1.00 0.00 O ATOM 95 CB PHE A 6 1.727 0.413 6.734 1.00 0.00 C ATOM 96 CG PHE A 6 3.193 0.698 6.942 1.00 0.00 C ATOM 97 CD1 PHE A 6 4.147 -0.228 6.501 1.00 0.00 C ATOM 98 CD2 PHE A 6 3.603 1.892 7.544 1.00 0.00 C ATOM 99 CE1 PHE A 6 5.510 0.039 6.664 1.00 0.00 C ATOM 100 CE2 PHE A 6 4.968 2.158 7.712 1.00 0.00 C ATOM 101 CZ PHE A 6 5.920 1.231 7.268 1.00 0.00 C ATOM 0 H PHE A 6 3.193 0.872 4.262 1.00 0.00 H new ATOM 0 HA PHE A 6 1.914 -0.971 5.054 1.00 0.00 H new ATOM 0 HB2 PHE A 6 1.130 1.291 6.981 1.00 0.00 H new ATOM 0 HB3 PHE A 6 1.398 -0.392 7.392 1.00 0.00 H new ATOM 0 HD1 PHE A 6 3.830 -1.149 6.035 1.00 0.00 H new ATOM 0 HD2 PHE A 6 2.868 2.608 7.879 1.00 0.00 H new ATOM 0 HE1 PHE A 6 6.245 -0.675 6.324 1.00 0.00 H new ATOM 0 HE2 PHE A 6 5.286 3.076 8.183 1.00 0.00 H new ATOM 0 HZ PHE A 6 6.973 1.438 7.393 1.00 0.00 H new ATOM 111 N GLY A 7 -0.272 0.147 3.652 1.00 0.00 N ATOM 112 CA GLY A 7 -1.696 0.064 3.222 1.00 0.00 C ATOM 113 C GLY A 7 -2.014 -1.383 2.828 1.00 0.00 C ATOM 114 O GLY A 7 -1.408 -1.933 1.928 1.00 0.00 O ATOM 0 H GLY A 7 0.395 0.361 2.910 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.353 0.387 4.030 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.874 0.732 2.379 1.00 0.00 H new ATOM 118 N GLY A 8 -2.953 -2.006 3.495 1.00 0.00 N ATOM 119 CA GLY A 8 -3.305 -3.421 3.158 1.00 0.00 C ATOM 120 C GLY A 8 -3.343 -3.582 1.639 1.00 0.00 C ATOM 121 O GLY A 8 -4.270 -3.148 0.983 1.00 0.00 O ATOM 0 H GLY A 8 -3.491 -1.597 4.258 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.572 -4.103 3.590 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -4.273 -3.680 3.587 1.00 0.00 H new ATOM 125 N CYS A 9 -2.328 -4.171 1.068 1.00 0.00 N ATOM 126 CA CYS A 9 -2.297 -4.319 -0.412 1.00 0.00 C ATOM 127 C CYS A 9 -2.027 -5.751 -0.859 1.00 0.00 C ATOM 128 O CYS A 9 -1.454 -6.555 -0.151 1.00 0.00 O ATOM 129 CB CYS A 9 -1.150 -3.419 -0.830 1.00 0.00 C ATOM 130 SG CYS A 9 0.428 -4.163 -0.336 1.00 0.00 S ATOM 0 H CYS A 9 -1.522 -4.555 1.562 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.256 -4.060 -0.860 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.169 -3.268 -1.909 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.260 -2.437 -0.369 1.00 0.00 H new ATOM 135 N LYS A 10 -2.423 -6.043 -2.062 1.00 0.00 N ATOM 136 CA LYS A 10 -2.192 -7.389 -2.644 1.00 0.00 C ATOM 137 C LYS A 10 -1.254 -7.239 -3.843 1.00 0.00 C ATOM 138 O LYS A 10 -0.749 -8.203 -4.383 1.00 0.00 O ATOM 139 CB LYS A 10 -3.577 -7.868 -3.088 1.00 0.00 C ATOM 140 CG LYS A 10 -3.434 -9.042 -4.060 1.00 0.00 C ATOM 141 CD LYS A 10 -4.780 -9.313 -4.737 1.00 0.00 C ATOM 142 CE LYS A 10 -4.542 -9.978 -6.094 1.00 0.00 C ATOM 143 NZ LYS A 10 -5.067 -9.006 -7.094 1.00 0.00 N ATOM 0 H LYS A 10 -2.907 -5.391 -2.679 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.736 -8.094 -1.949 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.162 -8.172 -2.220 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -4.118 -7.052 -3.567 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.677 -8.816 -4.811 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.098 -9.931 -3.526 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -5.393 -9.957 -4.107 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -5.328 -8.380 -4.868 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -3.483 -10.178 -6.256 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -5.061 -10.934 -6.162 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -4.940 -9.391 -8.052 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -6.079 -8.840 -6.919 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -4.550 -8.108 -7.010 1.00 0.00 H new ATOM 157 N THR A 11 -1.018 -6.018 -4.258 1.00 0.00 N ATOM 158 CA THR A 11 -0.112 -5.783 -5.420 1.00 0.00 C ATOM 159 C THR A 11 0.493 -4.376 -5.339 1.00 0.00 C ATOM 160 O THR A 11 0.027 -3.532 -4.599 1.00 0.00 O ATOM 161 CB THR A 11 -1.006 -5.917 -6.655 1.00 0.00 C ATOM 162 OG1 THR A 11 -2.149 -5.087 -6.504 1.00 0.00 O ATOM 163 CG2 THR A 11 -1.447 -7.374 -6.810 1.00 0.00 C ATOM 0 H THR A 11 -1.415 -5.176 -3.841 1.00 0.00 H new ATOM 0 HA THR A 11 0.721 -6.486 -5.446 1.00 0.00 H new ATOM 0 HB THR A 11 -0.451 -5.611 -7.542 1.00 0.00 H new ATOM 0 HG1 THR A 11 -2.721 -5.171 -7.295 1.00 0.00 H new ATOM 0 HG21 THR A 11 -2.084 -7.470 -7.689 1.00 0.00 H new ATOM 0 HG22 THR A 11 -0.569 -8.009 -6.927 1.00 0.00 H new ATOM 0 HG23 THR A 11 -2.003 -7.682 -5.924 1.00 0.00 H new ATOM 171 N THR A 12 1.533 -4.119 -6.090 1.00 0.00 N ATOM 172 CA THR A 12 2.171 -2.770 -6.046 1.00 0.00 C ATOM 173 C THR A 12 1.251 -1.713 -6.662 1.00 0.00 C ATOM 174 O THR A 12 1.148 -0.606 -6.172 1.00 0.00 O ATOM 175 CB THR A 12 3.453 -2.904 -6.869 1.00 0.00 C ATOM 176 OG1 THR A 12 4.243 -3.962 -6.343 1.00 0.00 O ATOM 177 CG2 THR A 12 4.240 -1.594 -6.805 1.00 0.00 C ATOM 0 H THR A 12 1.967 -4.784 -6.730 1.00 0.00 H new ATOM 0 HA THR A 12 2.372 -2.453 -5.023 1.00 0.00 H new ATOM 0 HB THR A 12 3.200 -3.122 -7.906 1.00 0.00 H new ATOM 0 HG1 THR A 12 5.064 -4.050 -6.870 1.00 0.00 H new ATOM 0 HG21 THR A 12 5.154 -1.689 -7.392 1.00 0.00 H new ATOM 0 HG22 THR A 12 3.632 -0.784 -7.209 1.00 0.00 H new ATOM 0 HG23 THR A 12 4.496 -1.373 -5.769 1.00 0.00 H new ATOM 185 N ALA A 13 0.582 -2.040 -7.734 1.00 0.00 N ATOM 186 CA ALA A 13 -0.325 -1.045 -8.377 1.00 0.00 C ATOM 187 C ALA A 13 -1.487 -0.695 -7.441 1.00 0.00 C ATOM 188 O ALA A 13 -2.267 0.195 -7.714 1.00 0.00 O ATOM 189 CB ALA A 13 -0.844 -1.738 -9.638 1.00 0.00 C ATOM 0 H ALA A 13 0.623 -2.950 -8.192 1.00 0.00 H new ATOM 0 HA ALA A 13 0.188 -0.111 -8.605 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -1.521 -1.068 -10.169 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -0.004 -1.993 -10.285 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.377 -2.647 -9.360 1.00 0.00 H new ATOM 195 N ASP A 14 -1.613 -1.391 -6.344 1.00 0.00 N ATOM 196 CA ASP A 14 -2.732 -1.096 -5.403 1.00 0.00 C ATOM 197 C ASP A 14 -2.394 0.103 -4.509 1.00 0.00 C ATOM 198 O ASP A 14 -3.248 0.627 -3.821 1.00 0.00 O ATOM 199 CB ASP A 14 -2.885 -2.363 -4.560 1.00 0.00 C ATOM 200 CG ASP A 14 -4.302 -2.918 -4.727 1.00 0.00 C ATOM 201 OD1 ASP A 14 -4.896 -2.670 -5.763 1.00 0.00 O ATOM 202 OD2 ASP A 14 -4.767 -3.581 -3.815 1.00 0.00 O ATOM 0 H ASP A 14 -0.992 -2.148 -6.059 1.00 0.00 H new ATOM 0 HA ASP A 14 -3.649 -0.839 -5.933 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.152 -3.109 -4.868 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -2.691 -2.140 -3.511 1.00 0.00 H new ATOM 207 N CYS A 15 -1.164 0.543 -4.504 1.00 0.00 N ATOM 208 CA CYS A 15 -0.807 1.710 -3.636 1.00 0.00 C ATOM 209 C CYS A 15 -0.909 3.007 -4.440 1.00 0.00 C ATOM 210 O CYS A 15 -1.301 3.011 -5.590 1.00 0.00 O ATOM 211 CB CYS A 15 0.647 1.509 -3.179 1.00 0.00 C ATOM 212 SG CYS A 15 1.078 -0.251 -3.084 1.00 0.00 S ATOM 0 H CYS A 15 -0.398 0.153 -5.054 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.483 1.775 -2.783 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.320 2.012 -3.873 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.790 1.973 -2.203 1.00 0.00 H new ATOM 217 N CYS A 16 -0.548 4.109 -3.842 1.00 0.00 N ATOM 218 CA CYS A 16 -0.611 5.411 -4.566 1.00 0.00 C ATOM 219 C CYS A 16 0.562 5.525 -5.545 1.00 0.00 C ATOM 220 O CYS A 16 1.216 4.551 -5.860 1.00 0.00 O ATOM 221 CB CYS A 16 -0.517 6.485 -3.474 1.00 0.00 C ATOM 222 SG CYS A 16 -2.068 6.575 -2.539 1.00 0.00 S ATOM 0 H CYS A 16 -0.211 4.164 -2.881 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.524 5.515 -5.152 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.308 6.256 -2.800 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.301 7.453 -3.925 1.00 0.00 H new ATOM 227 N LYS A 17 0.822 6.704 -6.039 1.00 0.00 N ATOM 228 CA LYS A 17 1.945 6.877 -7.014 1.00 0.00 C ATOM 229 C LYS A 17 3.279 7.068 -6.292 1.00 0.00 C ATOM 230 O LYS A 17 4.105 7.866 -6.687 1.00 0.00 O ATOM 231 CB LYS A 17 1.583 8.128 -7.816 1.00 0.00 C ATOM 232 CG LYS A 17 1.457 7.767 -9.297 1.00 0.00 C ATOM 233 CD LYS A 17 1.327 9.048 -10.125 1.00 0.00 C ATOM 234 CE LYS A 17 0.962 8.691 -11.567 1.00 0.00 C ATOM 235 NZ LYS A 17 0.865 9.999 -12.274 1.00 0.00 N ATOM 0 H LYS A 17 0.309 7.556 -5.813 1.00 0.00 H new ATOM 0 HA LYS A 17 2.066 6.000 -7.649 1.00 0.00 H new ATOM 0 HB2 LYS A 17 0.645 8.547 -7.452 1.00 0.00 H new ATOM 0 HB3 LYS A 17 2.348 8.893 -7.681 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.330 7.200 -9.620 1.00 0.00 H new ATOM 0 HG3 LYS A 17 0.587 7.130 -9.454 1.00 0.00 H new ATOM 0 HD2 LYS A 17 0.562 9.695 -9.695 1.00 0.00 H new ATOM 0 HD3 LYS A 17 2.264 9.604 -10.103 1.00 0.00 H new ATOM 0 HE2 LYS A 17 1.721 8.053 -12.020 1.00 0.00 H new ATOM 0 HE3 LYS A 17 0.019 8.147 -11.612 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 0.617 9.837 -13.271 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 0.131 10.583 -11.825 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 1.779 10.491 -12.220 1.00 0.00 H new ATOM 249 N HIS A 18 3.497 6.328 -5.246 1.00 0.00 N ATOM 250 CA HIS A 18 4.784 6.436 -4.484 1.00 0.00 C ATOM 251 C HIS A 18 5.000 5.178 -3.638 1.00 0.00 C ATOM 252 O HIS A 18 6.113 4.757 -3.399 1.00 0.00 O ATOM 253 CB HIS A 18 4.636 7.646 -3.553 1.00 0.00 C ATOM 254 CG HIS A 18 4.068 8.820 -4.302 1.00 0.00 C ATOM 255 ND1 HIS A 18 2.705 8.984 -4.491 1.00 0.00 N ATOM 256 CD2 HIS A 18 4.665 9.896 -4.913 1.00 0.00 C ATOM 257 CE1 HIS A 18 2.526 10.120 -5.189 1.00 0.00 C ATOM 258 NE2 HIS A 18 3.689 10.716 -5.472 1.00 0.00 N ATOM 0 H HIS A 18 2.837 5.644 -4.877 1.00 0.00 H new ATOM 0 HA HIS A 18 5.631 6.545 -5.162 1.00 0.00 H new ATOM 0 HB2 HIS A 18 3.985 7.391 -2.717 1.00 0.00 H new ATOM 0 HB3 HIS A 18 5.607 7.910 -3.133 1.00 0.00 H new ATOM 0 HD2 HIS A 18 5.729 10.078 -4.953 1.00 0.00 H new ATOM 0 HE1 HIS A 18 1.561 10.504 -5.485 1.00 0.00 H new ATOM 0 HE2 HIS A 18 3.831 11.585 -5.987 1.00 0.00 H new ATOM 266 N LEU A 19 3.935 4.592 -3.166 1.00 0.00 N ATOM 267 CA LEU A 19 4.058 3.384 -2.311 1.00 0.00 C ATOM 268 C LEU A 19 4.327 2.140 -3.161 1.00 0.00 C ATOM 269 O LEU A 19 4.022 2.094 -4.336 1.00 0.00 O ATOM 270 CB LEU A 19 2.702 3.273 -1.619 1.00 0.00 C ATOM 271 CG LEU A 19 2.574 4.368 -0.559 1.00 0.00 C ATOM 272 CD1 LEU A 19 3.781 4.329 0.373 1.00 0.00 C ATOM 273 CD2 LEU A 19 2.507 5.735 -1.240 1.00 0.00 C ATOM 0 H LEU A 19 2.979 4.902 -3.339 1.00 0.00 H new ATOM 0 HA LEU A 19 4.886 3.459 -1.606 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.900 3.367 -2.351 1.00 0.00 H new ATOM 0 HB3 LEU A 19 2.598 2.292 -1.156 1.00 0.00 H new ATOM 0 HG LEU A 19 1.665 4.201 0.018 1.00 0.00 H new ATOM 0 HD11 LEU A 19 3.685 5.111 1.126 1.00 0.00 H new ATOM 0 HD12 LEU A 19 3.831 3.357 0.864 1.00 0.00 H new ATOM 0 HD13 LEU A 19 4.692 4.491 -0.204 1.00 0.00 H new ATOM 0 HD21 LEU A 19 2.416 6.514 -0.483 1.00 0.00 H new ATOM 0 HD22 LEU A 19 3.415 5.897 -1.820 1.00 0.00 H new ATOM 0 HD23 LEU A 19 1.642 5.769 -1.902 1.00 0.00 H new ATOM 285 N ALA A 20 4.895 1.131 -2.564 1.00 0.00 N ATOM 286 CA ALA A 20 5.192 -0.123 -3.312 1.00 0.00 C ATOM 287 C ALA A 20 4.745 -1.336 -2.489 1.00 0.00 C ATOM 288 O ALA A 20 5.389 -1.721 -1.534 1.00 0.00 O ATOM 289 CB ALA A 20 6.712 -0.128 -3.493 1.00 0.00 C ATOM 0 H ALA A 20 5.169 1.121 -1.582 1.00 0.00 H new ATOM 0 HA ALA A 20 4.671 -0.172 -4.268 1.00 0.00 H new ATOM 0 HB1 ALA A 20 7.011 -1.024 -4.037 1.00 0.00 H new ATOM 0 HB2 ALA A 20 7.014 0.756 -4.055 1.00 0.00 H new ATOM 0 HB3 ALA A 20 7.195 -0.120 -2.516 1.00 0.00 H new ATOM 295 N CYS A 21 3.641 -1.932 -2.848 1.00 0.00 N ATOM 296 CA CYS A 21 3.143 -3.115 -2.093 1.00 0.00 C ATOM 297 C CYS A 21 4.232 -4.187 -2.003 1.00 0.00 C ATOM 298 O CYS A 21 4.628 -4.770 -2.993 1.00 0.00 O ATOM 299 CB CYS A 21 1.949 -3.622 -2.902 1.00 0.00 C ATOM 300 SG CYS A 21 1.153 -4.995 -2.029 1.00 0.00 S ATOM 0 H CYS A 21 3.060 -1.648 -3.637 1.00 0.00 H new ATOM 0 HA CYS A 21 2.865 -2.866 -1.069 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.234 -2.814 -3.057 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.279 -3.949 -3.888 1.00 0.00 H new ATOM 305 N ARG A 22 4.717 -4.452 -0.822 1.00 0.00 N ATOM 306 CA ARG A 22 5.779 -5.485 -0.664 1.00 0.00 C ATOM 307 C ARG A 22 5.160 -6.816 -0.229 1.00 0.00 C ATOM 308 O ARG A 22 4.376 -6.875 0.700 1.00 0.00 O ATOM 309 CB ARG A 22 6.702 -4.934 0.423 1.00 0.00 C ATOM 310 CG ARG A 22 7.412 -3.683 -0.098 1.00 0.00 C ATOM 311 CD ARG A 22 8.865 -3.683 0.381 1.00 0.00 C ATOM 312 NE ARG A 22 9.204 -2.249 0.597 1.00 0.00 N ATOM 313 CZ ARG A 22 10.361 -1.919 1.105 1.00 0.00 C ATOM 314 NH1 ARG A 22 11.245 -2.840 1.379 1.00 0.00 N ATOM 315 NH2 ARG A 22 10.635 -0.664 1.341 1.00 0.00 N ATOM 0 H ARG A 22 4.423 -3.997 0.042 1.00 0.00 H new ATOM 0 HA ARG A 22 6.315 -5.678 -1.593 1.00 0.00 H new ATOM 0 HB2 ARG A 22 6.126 -4.693 1.316 1.00 0.00 H new ATOM 0 HB3 ARG A 22 7.435 -5.688 0.710 1.00 0.00 H new ATOM 0 HG2 ARG A 22 7.377 -3.659 -1.187 1.00 0.00 H new ATOM 0 HG3 ARG A 22 6.901 -2.788 0.257 1.00 0.00 H new ATOM 0 HD2 ARG A 22 8.977 -4.257 1.301 1.00 0.00 H new ATOM 0 HD3 ARG A 22 9.524 -4.136 -0.360 1.00 0.00 H new ATOM 0 HE ARG A 22 8.532 -1.524 0.348 1.00 0.00 H new ATOM 0 HH11 ARG A 22 11.033 -3.821 1.196 1.00 0.00 H new ATOM 0 HH12 ARG A 22 12.148 -2.579 1.776 1.00 0.00 H new ATOM 0 HH21 ARG A 22 9.946 0.057 1.129 1.00 0.00 H new ATOM 0 HH22 ARG A 22 11.538 -0.405 1.738 1.00 0.00 H new ATOM 329 N SER A 23 5.504 -7.883 -0.902 1.00 0.00 N ATOM 330 CA SER A 23 4.939 -9.212 -0.546 1.00 0.00 C ATOM 331 C SER A 23 5.299 -9.582 0.896 1.00 0.00 C ATOM 332 O SER A 23 4.727 -10.487 1.473 1.00 0.00 O ATOM 333 CB SER A 23 5.582 -10.191 -1.526 1.00 0.00 C ATOM 334 OG SER A 23 5.824 -11.426 -0.866 1.00 0.00 O ATOM 0 H SER A 23 6.156 -7.888 -1.687 1.00 0.00 H new ATOM 0 HA SER A 23 3.851 -9.223 -0.609 1.00 0.00 H new ATOM 0 HB2 SER A 23 4.928 -10.346 -2.384 1.00 0.00 H new ATOM 0 HB3 SER A 23 6.517 -9.780 -1.908 1.00 0.00 H new ATOM 0 HG SER A 23 6.235 -12.057 -1.493 1.00 0.00 H new ATOM 340 N ASP A 24 6.239 -8.896 1.483 1.00 0.00 N ATOM 341 CA ASP A 24 6.626 -9.217 2.887 1.00 0.00 C ATOM 342 C ASP A 24 5.613 -8.606 3.856 1.00 0.00 C ATOM 343 O ASP A 24 5.883 -7.628 4.523 1.00 0.00 O ATOM 344 CB ASP A 24 8.006 -8.585 3.078 1.00 0.00 C ATOM 345 CG ASP A 24 9.087 -9.586 2.667 1.00 0.00 C ATOM 346 OD1 ASP A 24 8.735 -10.710 2.350 1.00 0.00 O ATOM 347 OD2 ASP A 24 10.248 -9.211 2.675 1.00 0.00 O ATOM 0 H ASP A 24 6.756 -8.128 1.054 1.00 0.00 H new ATOM 0 HA ASP A 24 6.647 -10.290 3.078 1.00 0.00 H new ATOM 0 HB2 ASP A 24 8.088 -7.678 2.479 1.00 0.00 H new ATOM 0 HB3 ASP A 24 8.143 -8.293 4.119 1.00 0.00 H new ATOM 352 N GLY A 25 4.443 -9.177 3.931 1.00 0.00 N ATOM 353 CA GLY A 25 3.402 -8.632 4.845 1.00 0.00 C ATOM 354 C GLY A 25 2.306 -7.959 4.016 1.00 0.00 C ATOM 355 O GLY A 25 1.421 -7.315 4.543 1.00 0.00 O ATOM 0 H GLY A 25 4.163 -10.000 3.397 1.00 0.00 H new ATOM 0 HA2 GLY A 25 2.977 -9.433 5.450 1.00 0.00 H new ATOM 0 HA3 GLY A 25 3.846 -7.914 5.534 1.00 0.00 H new ATOM 359 N LYS A 26 2.359 -8.105 2.718 1.00 0.00 N ATOM 360 CA LYS A 26 1.321 -7.475 1.853 1.00 0.00 C ATOM 361 C LYS A 26 1.044 -6.046 2.324 1.00 0.00 C ATOM 362 O LYS A 26 -0.040 -5.732 2.774 1.00 0.00 O ATOM 363 CB LYS A 26 0.073 -8.344 2.027 1.00 0.00 C ATOM 364 CG LYS A 26 0.426 -9.816 1.794 1.00 0.00 C ATOM 365 CD LYS A 26 -0.454 -10.695 2.686 1.00 0.00 C ATOM 366 CE LYS A 26 0.104 -12.120 2.712 1.00 0.00 C ATOM 367 NZ LYS A 26 -0.635 -12.801 3.813 1.00 0.00 N ATOM 0 H LYS A 26 3.076 -8.633 2.221 1.00 0.00 H new ATOM 0 HA LYS A 26 1.633 -7.416 0.810 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -0.335 -8.213 3.029 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -0.700 -8.031 1.325 1.00 0.00 H new ATOM 0 HG2 LYS A 26 0.276 -10.076 0.746 1.00 0.00 H new ATOM 0 HG3 LYS A 26 1.479 -9.989 2.018 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -0.487 -10.288 3.697 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -1.478 -10.701 2.312 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -0.055 -12.624 1.759 1.00 0.00 H new ATOM 0 HE3 LYS A 26 1.178 -12.120 2.898 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -0.308 -13.785 3.894 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -0.459 -12.303 4.709 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -1.654 -12.791 3.605 1.00 0.00 H new ATOM 381 N TYR A 27 2.012 -5.174 2.227 1.00 0.00 N ATOM 382 CA TYR A 27 1.782 -3.768 2.676 1.00 0.00 C ATOM 383 C TYR A 27 2.444 -2.778 1.713 1.00 0.00 C ATOM 384 O TYR A 27 3.549 -2.987 1.251 1.00 0.00 O ATOM 385 CB TYR A 27 2.420 -3.682 4.064 1.00 0.00 C ATOM 386 CG TYR A 27 3.924 -3.728 3.942 1.00 0.00 C ATOM 387 CD1 TYR A 27 4.572 -4.949 3.718 1.00 0.00 C ATOM 388 CD2 TYR A 27 4.672 -2.551 4.061 1.00 0.00 C ATOM 389 CE1 TYR A 27 5.968 -4.991 3.609 1.00 0.00 C ATOM 390 CE2 TYR A 27 6.067 -2.594 3.954 1.00 0.00 C ATOM 391 CZ TYR A 27 6.714 -3.813 3.728 1.00 0.00 C ATOM 392 OH TYR A 27 8.091 -3.854 3.625 1.00 0.00 O ATOM 0 H TYR A 27 2.943 -5.370 1.860 1.00 0.00 H new ATOM 0 HA TYR A 27 0.722 -3.516 2.699 1.00 0.00 H new ATOM 0 HB2 TYR A 27 2.115 -2.759 4.558 1.00 0.00 H new ATOM 0 HB3 TYR A 27 2.071 -4.507 4.686 1.00 0.00 H new ATOM 0 HD1 TYR A 27 3.996 -5.858 3.629 1.00 0.00 H new ATOM 0 HD2 TYR A 27 4.173 -1.609 4.235 1.00 0.00 H new ATOM 0 HE1 TYR A 27 6.468 -5.932 3.433 1.00 0.00 H new ATOM 0 HE2 TYR A 27 6.644 -1.686 4.046 1.00 0.00 H new ATOM 0 HH TYR A 27 8.454 -2.950 3.730 1.00 0.00 H new ATOM 402 N CYS A 28 1.770 -1.702 1.405 1.00 0.00 N ATOM 403 CA CYS A 28 2.350 -0.695 0.469 1.00 0.00 C ATOM 404 C CYS A 28 3.309 0.242 1.203 1.00 0.00 C ATOM 405 O CYS A 28 3.015 0.731 2.270 1.00 0.00 O ATOM 406 CB CYS A 28 1.151 0.094 -0.060 1.00 0.00 C ATOM 407 SG CYS A 28 0.293 -0.869 -1.330 1.00 0.00 S ATOM 0 H CYS A 28 0.841 -1.477 1.762 1.00 0.00 H new ATOM 0 HA CYS A 28 2.921 -1.170 -0.329 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.468 0.326 0.757 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.485 1.045 -0.476 1.00 0.00 H new ATOM 412 N ALA A 29 4.446 0.500 0.625 1.00 0.00 N ATOM 413 CA ALA A 29 5.434 1.424 1.267 1.00 0.00 C ATOM 414 C ALA A 29 6.335 2.021 0.180 1.00 0.00 C ATOM 415 O ALA A 29 6.887 1.308 -0.634 1.00 0.00 O ATOM 416 CB ALA A 29 6.240 0.550 2.230 1.00 0.00 C ATOM 0 H ALA A 29 4.740 0.111 -0.271 1.00 0.00 H new ATOM 0 HA ALA A 29 4.962 2.253 1.795 1.00 0.00 H new ATOM 0 HB1 ALA A 29 6.986 1.161 2.738 1.00 0.00 H new ATOM 0 HB2 ALA A 29 5.570 0.108 2.967 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.739 -0.242 1.672 1.00 0.00 H new ATOM 422 N TRP A 30 6.479 3.322 0.138 1.00 0.00 N ATOM 423 CA TRP A 30 7.331 3.924 -0.928 1.00 0.00 C ATOM 424 C TRP A 30 8.810 3.804 -0.567 1.00 0.00 C ATOM 425 O TRP A 30 9.162 3.383 0.517 1.00 0.00 O ATOM 426 CB TRP A 30 6.897 5.394 -1.046 1.00 0.00 C ATOM 427 CG TRP A 30 7.037 6.105 0.264 1.00 0.00 C ATOM 428 CD1 TRP A 30 8.119 6.052 1.070 1.00 0.00 C ATOM 429 CD2 TRP A 30 6.087 6.998 0.918 1.00 0.00 C ATOM 430 NE1 TRP A 30 7.889 6.833 2.181 1.00 0.00 N ATOM 431 CE2 TRP A 30 6.652 7.442 2.135 1.00 0.00 C ATOM 432 CE3 TRP A 30 4.800 7.455 0.581 1.00 0.00 C ATOM 433 CZ2 TRP A 30 5.969 8.311 2.988 1.00 0.00 C ATOM 434 CZ3 TRP A 30 4.109 8.329 1.436 1.00 0.00 C ATOM 435 CH2 TRP A 30 4.693 8.756 2.637 1.00 0.00 C ATOM 0 H TRP A 30 6.050 3.983 0.786 1.00 0.00 H new ATOM 0 HA TRP A 30 7.206 3.408 -1.880 1.00 0.00 H new ATOM 0 HB2 TRP A 30 7.502 5.895 -1.802 1.00 0.00 H new ATOM 0 HB3 TRP A 30 5.861 5.445 -1.382 1.00 0.00 H new ATOM 0 HD1 TRP A 30 9.019 5.488 0.875 1.00 0.00 H new ATOM 0 HE1 TRP A 30 8.554 6.947 2.946 1.00 0.00 H new ATOM 0 HE3 TRP A 30 4.340 7.132 -0.341 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 6.424 8.636 3.912 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 3.122 8.674 1.167 1.00 0.00 H new ATOM 0 HH2 TRP A 30 4.156 9.428 3.290 1.00 0.00 H new