USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 188 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 15 LYS NZ :NH3+ 165:sc= -0.0495 (180deg=-0.272) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ -162:sc= -0.0686 (180deg=-0.41) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0.0111 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 33 HIS : no HD1:sc= 0 X(o=0,f=-0.013) USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 HIS : no HD1:sc= -0.823 K(o=-0.82,f=-0.055) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 9 2.924 -7.853 -5.553 1.00 0.00 N ATOM 2 CA CYS A 9 1.970 -6.950 -4.871 1.00 0.00 C ATOM 3 C CYS A 9 2.243 -6.894 -3.377 1.00 0.00 C ATOM 4 O CYS A 9 3.248 -7.414 -2.899 1.00 0.00 O ATOM 5 CB CYS A 9 0.530 -7.400 -5.120 1.00 0.00 C ATOM 6 SG CYS A 9 -0.281 -6.573 -6.525 1.00 0.00 S ATOM 0 HA CYS A 9 2.105 -5.951 -5.285 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.523 -8.476 -5.293 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.056 -7.218 -4.219 1.00 0.00 H new ATOM 13 N GLY A 10 1.337 -6.261 -2.653 1.00 0.00 N ATOM 14 CA GLY A 10 1.501 -6.063 -1.239 1.00 0.00 C ATOM 15 C GLY A 10 0.190 -5.674 -0.614 1.00 0.00 C ATOM 16 O GLY A 10 -0.584 -4.941 -1.231 1.00 0.00 O ATOM 0 H GLY A 10 0.473 -5.874 -3.034 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.875 -6.977 -0.777 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.244 -5.286 -1.057 1.00 0.00 H new ATOM 20 N GLY A 11 -0.080 -6.180 0.572 1.00 0.00 N ATOM 21 CA GLY A 11 -1.300 -5.829 1.267 1.00 0.00 C ATOM 22 C GLY A 11 -1.082 -4.696 2.250 1.00 0.00 C ATOM 23 O GLY A 11 -0.098 -3.961 2.154 1.00 0.00 O ATOM 0 H GLY A 11 0.525 -6.832 1.072 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.061 -5.540 0.542 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.680 -6.702 1.797 1.00 0.00 H new ATOM 27 N ALA A 12 -1.992 -4.553 3.200 1.00 0.00 N ATOM 28 CA ALA A 12 -1.895 -3.487 4.184 1.00 0.00 C ATOM 29 C ALA A 12 -0.787 -3.786 5.189 1.00 0.00 C ATOM 30 O ALA A 12 -0.807 -4.815 5.866 1.00 0.00 O ATOM 31 CB ALA A 12 -3.225 -3.301 4.894 1.00 0.00 C ATOM 0 H ALA A 12 -2.804 -5.160 3.311 1.00 0.00 H new ATOM 0 HA ALA A 12 -1.647 -2.560 3.667 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -3.137 -2.500 5.628 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -3.993 -3.043 4.165 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -3.500 -4.227 5.399 1.00 0.00 H new ATOM 37 N GLY A 13 0.176 -2.883 5.278 1.00 0.00 N ATOM 38 CA GLY A 13 1.294 -3.071 6.181 1.00 0.00 C ATOM 39 C GLY A 13 2.530 -3.569 5.463 1.00 0.00 C ATOM 40 O GLY A 13 3.570 -3.788 6.082 1.00 0.00 O ATOM 0 H GLY A 13 0.204 -2.018 4.738 1.00 0.00 H new ATOM 0 HA2 GLY A 13 1.520 -2.128 6.678 1.00 0.00 H new ATOM 0 HA3 GLY A 13 1.016 -3.783 6.958 1.00 0.00 H new ATOM 44 N ALA A 14 2.419 -3.745 4.154 1.00 0.00 N ATOM 45 CA ALA A 14 3.545 -4.199 3.349 1.00 0.00 C ATOM 46 C ALA A 14 4.560 -3.078 3.176 1.00 0.00 C ATOM 47 O ALA A 14 4.186 -1.928 2.954 1.00 0.00 O ATOM 48 CB ALA A 14 3.058 -4.693 1.996 1.00 0.00 C ATOM 0 H ALA A 14 1.561 -3.581 3.627 1.00 0.00 H new ATOM 0 HA ALA A 14 4.033 -5.026 3.865 1.00 0.00 H new ATOM 0 HB1 ALA A 14 3.909 -5.030 1.404 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.365 -5.522 2.139 1.00 0.00 H new ATOM 0 HB3 ALA A 14 2.550 -3.882 1.474 1.00 0.00 H new ATOM 54 N LYS A 15 5.839 -3.410 3.305 1.00 0.00 N ATOM 55 CA LYS A 15 6.899 -2.424 3.147 1.00 0.00 C ATOM 56 C LYS A 15 7.052 -2.048 1.679 1.00 0.00 C ATOM 57 O LYS A 15 6.977 -2.907 0.799 1.00 0.00 O ATOM 58 CB LYS A 15 8.223 -2.943 3.713 1.00 0.00 C ATOM 59 CG LYS A 15 8.711 -4.234 3.076 1.00 0.00 C ATOM 60 CD LYS A 15 10.092 -4.609 3.583 1.00 0.00 C ATOM 61 CE LYS A 15 10.620 -5.866 2.910 1.00 0.00 C ATOM 62 NZ LYS A 15 10.726 -5.710 1.434 1.00 0.00 N1+ ATOM 0 H LYS A 15 6.166 -4.352 3.518 1.00 0.00 H new ATOM 0 HA LYS A 15 6.624 -1.532 3.710 1.00 0.00 H new ATOM 0 HB2 LYS A 15 8.986 -2.176 3.583 1.00 0.00 H new ATOM 0 HB3 LYS A 15 8.110 -3.101 4.786 1.00 0.00 H new ATOM 0 HG2 LYS A 15 8.009 -5.039 3.296 1.00 0.00 H new ATOM 0 HG3 LYS A 15 8.737 -4.121 1.992 1.00 0.00 H new ATOM 0 HD2 LYS A 15 10.781 -3.784 3.403 1.00 0.00 H new ATOM 0 HD3 LYS A 15 10.054 -4.763 4.661 1.00 0.00 H new ATOM 0 HE2 LYS A 15 11.600 -6.111 3.319 1.00 0.00 H new ATOM 0 HE3 LYS A 15 9.961 -6.703 3.139 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 11.316 -6.474 1.046 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 9.777 -5.756 1.011 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 11.159 -4.791 1.212 1.00 0.00 H new ATOM 76 N CYS A 16 7.264 -0.769 1.415 1.00 0.00 N ATOM 77 CA CYS A 16 7.256 -0.276 0.047 1.00 0.00 C ATOM 78 C CYS A 16 8.037 1.024 -0.095 1.00 0.00 C ATOM 79 O CYS A 16 8.264 1.744 0.882 1.00 0.00 O ATOM 80 CB CYS A 16 5.812 -0.029 -0.375 1.00 0.00 C ATOM 81 SG CYS A 16 4.940 1.151 0.709 1.00 0.00 S ATOM 0 H CYS A 16 7.443 -0.058 2.124 1.00 0.00 H new ATOM 0 HA CYS A 16 7.731 -1.026 -0.586 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.798 0.348 -1.398 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.274 -0.977 -0.378 1.00 0.00 H new ATOM 86 N SER A 17 8.461 1.297 -1.320 1.00 0.00 N ATOM 87 CA SER A 17 9.003 2.594 -1.682 1.00 0.00 C ATOM 88 C SER A 17 8.075 3.255 -2.700 1.00 0.00 C ATOM 89 O SER A 17 7.916 4.476 -2.722 1.00 0.00 O ATOM 90 CB SER A 17 10.412 2.442 -2.256 1.00 0.00 C ATOM 91 OG SER A 17 11.279 1.811 -1.325 1.00 0.00 O ATOM 0 H SER A 17 8.438 0.626 -2.088 1.00 0.00 H new ATOM 0 HA SER A 17 9.069 3.222 -0.794 1.00 0.00 H new ATOM 0 HB2 SER A 17 10.372 1.857 -3.175 1.00 0.00 H new ATOM 0 HB3 SER A 17 10.808 3.423 -2.519 1.00 0.00 H new ATOM 0 HG SER A 17 12.173 1.724 -1.717 1.00 0.00 H new ATOM 97 N THR A 18 7.456 2.428 -3.537 1.00 0.00 N ATOM 98 CA THR A 18 6.463 2.887 -4.496 1.00 0.00 C ATOM 99 C THR A 18 5.147 2.152 -4.272 1.00 0.00 C ATOM 100 O THR A 18 5.129 1.059 -3.705 1.00 0.00 O ATOM 101 CB THR A 18 6.932 2.650 -5.945 1.00 0.00 C ATOM 102 OG1 THR A 18 7.290 1.274 -6.130 1.00 0.00 O ATOM 103 CG2 THR A 18 8.119 3.537 -6.289 1.00 0.00 C ATOM 0 H THR A 18 7.630 1.423 -3.568 1.00 0.00 H new ATOM 0 HA THR A 18 6.324 3.958 -4.345 1.00 0.00 H new ATOM 0 HB THR A 18 6.107 2.903 -6.610 1.00 0.00 H new ATOM 0 HG1 THR A 18 7.585 1.134 -7.054 1.00 0.00 H new ATOM 0 HG21 THR A 18 8.428 3.348 -7.317 1.00 0.00 H new ATOM 0 HG22 THR A 18 7.834 4.584 -6.182 1.00 0.00 H new ATOM 0 HG23 THR A 18 8.946 3.315 -5.615 1.00 0.00 H new ATOM 111 N LYS A 19 4.046 2.754 -4.708 1.00 0.00 N ATOM 112 CA LYS A 19 2.726 2.154 -4.530 1.00 0.00 C ATOM 113 C LYS A 19 2.488 1.034 -5.530 1.00 0.00 C ATOM 114 O LYS A 19 1.580 0.224 -5.360 1.00 0.00 O ATOM 115 CB LYS A 19 1.626 3.205 -4.654 1.00 0.00 C ATOM 116 CG LYS A 19 1.639 3.962 -5.970 1.00 0.00 C ATOM 117 CD LYS A 19 0.554 5.026 -6.008 1.00 0.00 C ATOM 118 CE LYS A 19 0.675 5.903 -7.243 1.00 0.00 C ATOM 119 NZ LYS A 19 1.961 6.651 -7.273 1.00 0.00 N1+ ATOM 0 H LYS A 19 4.040 3.655 -5.186 1.00 0.00 H new ATOM 0 HA LYS A 19 2.695 1.731 -3.526 1.00 0.00 H new ATOM 0 HB2 LYS A 19 0.658 2.718 -4.537 1.00 0.00 H new ATOM 0 HB3 LYS A 19 1.725 3.918 -3.836 1.00 0.00 H new ATOM 0 HG2 LYS A 19 2.614 4.429 -6.114 1.00 0.00 H new ATOM 0 HG3 LYS A 19 1.495 3.264 -6.795 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -0.426 4.548 -5.995 1.00 0.00 H new ATOM 0 HD3 LYS A 19 0.619 5.645 -5.113 1.00 0.00 H new ATOM 0 HE2 LYS A 19 0.595 5.284 -8.136 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -0.155 6.609 -7.269 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 1.885 7.445 -7.940 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 2.173 7.016 -6.322 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 2.725 6.015 -7.578 1.00 0.00 H new ATOM 133 N SER A 20 3.308 0.995 -6.570 1.00 0.00 N ATOM 134 CA SER A 20 3.222 -0.057 -7.571 1.00 0.00 C ATOM 135 C SER A 20 3.809 -1.356 -7.024 1.00 0.00 C ATOM 136 O SER A 20 3.659 -2.424 -7.620 1.00 0.00 O ATOM 137 CB SER A 20 3.966 0.371 -8.833 1.00 0.00 C ATOM 138 OG SER A 20 3.557 1.666 -9.250 1.00 0.00 O ATOM 0 H SER A 20 4.042 1.682 -6.742 1.00 0.00 H new ATOM 0 HA SER A 20 2.174 -0.229 -7.818 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.040 0.368 -8.645 1.00 0.00 H new ATOM 0 HB3 SER A 20 3.780 -0.348 -9.631 1.00 0.00 H new ATOM 0 HG SER A 20 4.048 1.919 -10.059 1.00 0.00 H new ATOM 144 N ASP A 21 4.483 -1.249 -5.882 1.00 0.00 N ATOM 145 CA ASP A 21 5.054 -2.408 -5.208 1.00 0.00 C ATOM 146 C ASP A 21 3.936 -3.254 -4.617 1.00 0.00 C ATOM 147 O ASP A 21 3.990 -4.486 -4.625 1.00 0.00 O ATOM 148 CB ASP A 21 6.010 -1.956 -4.101 1.00 0.00 C ATOM 149 CG ASP A 21 6.968 -3.046 -3.666 1.00 0.00 C ATOM 150 OD1 ASP A 21 8.151 -2.992 -4.068 1.00 0.00 O ATOM 151 OD2 ASP A 21 6.558 -3.956 -2.921 1.00 0.00 O1- ATOM 0 H ASP A 21 4.647 -0.364 -5.402 1.00 0.00 H new ATOM 0 HA ASP A 21 5.613 -3.003 -5.930 1.00 0.00 H new ATOM 0 HB2 ASP A 21 6.581 -1.096 -4.450 1.00 0.00 H new ATOM 0 HB3 ASP A 21 5.430 -1.625 -3.240 1.00 0.00 H new ATOM 156 N CYS A 22 2.915 -2.575 -4.116 1.00 0.00 N ATOM 157 CA CYS A 22 1.735 -3.233 -3.582 1.00 0.00 C ATOM 158 C CYS A 22 0.636 -3.259 -4.640 1.00 0.00 C ATOM 159 O CYS A 22 0.814 -2.719 -5.729 1.00 0.00 O ATOM 160 CB CYS A 22 1.248 -2.517 -2.321 1.00 0.00 C ATOM 161 SG CYS A 22 2.441 -2.550 -0.941 1.00 0.00 S ATOM 0 H CYS A 22 2.882 -1.557 -4.069 1.00 0.00 H new ATOM 0 HA CYS A 22 1.992 -4.258 -3.314 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.023 -1.480 -2.569 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.315 -2.976 -1.992 1.00 0.00 H new ATOM 166 N CYS A 23 -0.492 -3.885 -4.331 1.00 0.00 N ATOM 167 CA CYS A 23 -1.589 -3.959 -5.289 1.00 0.00 C ATOM 168 C CYS A 23 -2.377 -2.655 -5.303 1.00 0.00 C ATOM 169 O CYS A 23 -2.193 -1.814 -4.427 1.00 0.00 O ATOM 170 CB CYS A 23 -2.513 -5.135 -4.977 1.00 0.00 C ATOM 171 SG CYS A 23 -2.248 -6.615 -6.020 1.00 0.00 S ATOM 0 H CYS A 23 -0.671 -4.343 -3.438 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.160 -4.118 -6.278 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -2.381 -5.416 -3.932 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.546 -4.807 -5.091 1.00 0.00 H new ATOM 176 N SER A 24 -3.253 -2.501 -6.287 1.00 0.00 N ATOM 177 CA SER A 24 -3.955 -1.236 -6.521 1.00 0.00 C ATOM 178 C SER A 24 -4.645 -0.695 -5.261 1.00 0.00 C ATOM 179 O SER A 24 -4.551 0.497 -4.959 1.00 0.00 O ATOM 180 CB SER A 24 -4.980 -1.427 -7.636 1.00 0.00 C ATOM 181 OG SER A 24 -4.396 -2.082 -8.749 1.00 0.00 O ATOM 0 H SER A 24 -3.499 -3.241 -6.944 1.00 0.00 H new ATOM 0 HA SER A 24 -3.209 -0.497 -6.812 1.00 0.00 H new ATOM 0 HB2 SER A 24 -5.823 -2.011 -7.266 1.00 0.00 H new ATOM 0 HB3 SER A 24 -5.374 -0.458 -7.944 1.00 0.00 H new ATOM 0 HG SER A 24 -5.069 -2.196 -9.452 1.00 0.00 H new ATOM 187 N GLY A 25 -5.315 -1.575 -4.520 1.00 0.00 N ATOM 188 CA GLY A 25 -6.070 -1.148 -3.353 1.00 0.00 C ATOM 189 C GLY A 25 -5.189 -0.717 -2.198 1.00 0.00 C ATOM 190 O GLY A 25 -5.662 -0.072 -1.256 1.00 0.00 O ATOM 0 H GLY A 25 -5.349 -2.577 -4.707 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -6.722 -0.321 -3.633 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -6.714 -1.965 -3.026 1.00 0.00 H new ATOM 194 N LEU A 26 -3.915 -1.068 -2.263 1.00 0.00 N ATOM 195 CA LEU A 26 -2.973 -0.711 -1.217 1.00 0.00 C ATOM 196 C LEU A 26 -2.010 0.360 -1.712 1.00 0.00 C ATOM 197 O LEU A 26 -1.178 0.111 -2.585 1.00 0.00 O ATOM 198 CB LEU A 26 -2.178 -1.929 -0.732 1.00 0.00 C ATOM 199 CG LEU A 26 -2.973 -3.050 -0.047 1.00 0.00 C ATOM 200 CD1 LEU A 26 -4.030 -2.487 0.884 1.00 0.00 C ATOM 201 CD2 LEU A 26 -3.597 -3.996 -1.062 1.00 0.00 C ATOM 0 H LEU A 26 -3.509 -1.601 -3.032 1.00 0.00 H new ATOM 0 HA LEU A 26 -3.551 -0.323 -0.378 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -1.657 -2.357 -1.589 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -1.415 -1.581 -0.036 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.267 -3.625 0.552 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -4.575 -3.306 1.353 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -3.552 -1.881 1.654 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -4.724 -1.868 0.315 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -4.151 -4.776 -0.540 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -4.275 -3.440 -1.709 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.812 -4.451 -1.666 1.00 0.00 H new ATOM 213 N TRP A 27 -2.125 1.545 -1.147 1.00 0.00 N ATOM 214 CA TRP A 27 -1.270 2.660 -1.527 1.00 0.00 C ATOM 215 C TRP A 27 -0.096 2.764 -0.570 1.00 0.00 C ATOM 216 O TRP A 27 -0.232 2.483 0.618 1.00 0.00 O ATOM 217 CB TRP A 27 -2.068 3.966 -1.548 1.00 0.00 C ATOM 218 CG TRP A 27 -2.944 4.102 -2.758 1.00 0.00 C ATOM 219 CD1 TRP A 27 -3.963 3.273 -3.133 1.00 0.00 C ATOM 220 CD2 TRP A 27 -2.880 5.132 -3.752 1.00 0.00 C ATOM 221 NE1 TRP A 27 -4.527 3.721 -4.301 1.00 0.00 N ATOM 222 CE2 TRP A 27 -3.882 4.861 -4.700 1.00 0.00 C ATOM 223 CE3 TRP A 27 -2.072 6.260 -3.931 1.00 0.00 C ATOM 224 CZ2 TRP A 27 -4.095 5.673 -5.811 1.00 0.00 C ATOM 225 CZ3 TRP A 27 -2.285 7.065 -5.033 1.00 0.00 C ATOM 226 CH2 TRP A 27 -3.291 6.769 -5.960 1.00 0.00 C ATOM 0 H TRP A 27 -2.805 1.765 -0.419 1.00 0.00 H new ATOM 0 HA TRP A 27 -0.886 2.482 -2.531 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -2.686 4.022 -0.652 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -1.377 4.808 -1.511 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -4.278 2.394 -2.590 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -5.302 3.276 -4.793 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -1.295 6.497 -3.220 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -4.868 5.445 -6.530 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -1.665 7.937 -5.182 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -3.435 7.419 -6.810 1.00 0.00 H new ATOM 237 N CYS A 28 1.052 3.163 -1.087 1.00 0.00 N ATOM 238 CA CYS A 28 2.268 3.196 -0.292 1.00 0.00 C ATOM 239 C CYS A 28 2.388 4.507 0.471 1.00 0.00 C ATOM 240 O CYS A 28 2.436 5.585 -0.126 1.00 0.00 O ATOM 241 CB CYS A 28 3.489 3.001 -1.189 1.00 0.00 C ATOM 242 SG CYS A 28 5.068 2.912 -0.287 1.00 0.00 S ATOM 0 H CYS A 28 1.169 3.469 -2.053 1.00 0.00 H new ATOM 0 HA CYS A 28 2.221 2.382 0.432 1.00 0.00 H new ATOM 0 HB2 CYS A 28 3.360 2.085 -1.766 1.00 0.00 H new ATOM 0 HB3 CYS A 28 3.537 3.823 -1.903 1.00 0.00 H new ATOM 247 N SER A 29 2.430 4.410 1.789 1.00 0.00 N ATOM 248 CA SER A 29 2.603 5.574 2.640 1.00 0.00 C ATOM 249 C SER A 29 4.084 5.918 2.745 1.00 0.00 C ATOM 250 O SER A 29 4.949 5.057 2.561 1.00 0.00 O ATOM 251 CB SER A 29 2.021 5.290 4.031 1.00 0.00 C ATOM 252 OG SER A 29 2.170 6.403 4.898 1.00 0.00 O ATOM 0 H SER A 29 2.346 3.529 2.296 1.00 0.00 H new ATOM 0 HA SER A 29 2.075 6.423 2.206 1.00 0.00 H new ATOM 0 HB2 SER A 29 0.964 5.039 3.939 1.00 0.00 H new ATOM 0 HB3 SER A 29 2.519 4.422 4.464 1.00 0.00 H new ATOM 0 HG SER A 29 1.787 6.189 5.774 1.00 0.00 H new ATOM 258 N GLY A 30 4.368 7.183 3.043 1.00 0.00 N ATOM 259 CA GLY A 30 5.738 7.638 3.194 1.00 0.00 C ATOM 260 C GLY A 30 6.431 6.995 4.375 1.00 0.00 C ATOM 261 O GLY A 30 7.651 7.083 4.513 1.00 0.00 O ATOM 0 H GLY A 30 3.664 7.908 3.184 1.00 0.00 H new ATOM 0 HA2 GLY A 30 6.295 7.415 2.284 1.00 0.00 H new ATOM 0 HA3 GLY A 30 5.747 8.721 3.316 1.00 0.00 H new ATOM 265 N SER A 31 5.649 6.341 5.226 1.00 0.00 N ATOM 266 CA SER A 31 6.186 5.600 6.355 1.00 0.00 C ATOM 267 C SER A 31 6.660 4.210 5.917 1.00 0.00 C ATOM 268 O SER A 31 6.881 3.326 6.743 1.00 0.00 O ATOM 269 CB SER A 31 5.126 5.481 7.446 1.00 0.00 C ATOM 270 OG SER A 31 4.609 6.756 7.795 1.00 0.00 O ATOM 0 H SER A 31 4.632 6.311 5.152 1.00 0.00 H new ATOM 0 HA SER A 31 7.046 6.141 6.751 1.00 0.00 H new ATOM 0 HB2 SER A 31 4.316 4.838 7.102 1.00 0.00 H new ATOM 0 HB3 SER A 31 5.558 5.006 8.327 1.00 0.00 H new ATOM 0 HG SER A 31 3.930 6.654 8.495 1.00 0.00 H new ATOM 276 N GLY A 32 6.778 4.020 4.604 1.00 0.00 N ATOM 277 CA GLY A 32 7.358 2.806 4.064 1.00 0.00 C ATOM 278 C GLY A 32 6.435 1.606 4.132 1.00 0.00 C ATOM 279 O GLY A 32 6.889 0.468 4.031 1.00 0.00 O ATOM 0 H GLY A 32 6.478 4.695 3.900 1.00 0.00 H new ATOM 0 HA2 GLY A 32 7.638 2.979 3.025 1.00 0.00 H new ATOM 0 HA3 GLY A 32 8.275 2.579 4.608 1.00 0.00 H new ATOM 283 N HIS A 33 5.141 1.850 4.301 1.00 0.00 N ATOM 284 CA HIS A 33 4.170 0.764 4.390 1.00 0.00 C ATOM 285 C HIS A 33 2.900 1.111 3.625 1.00 0.00 C ATOM 286 O HIS A 33 2.441 2.252 3.652 1.00 0.00 O ATOM 287 CB HIS A 33 3.828 0.449 5.851 1.00 0.00 C ATOM 288 CG HIS A 33 4.951 -0.197 6.607 1.00 0.00 C ATOM 289 ND1 HIS A 33 5.512 0.349 7.742 1.00 0.00 N ATOM 290 CD2 HIS A 33 5.611 -1.357 6.387 1.00 0.00 C ATOM 291 CE1 HIS A 33 6.468 -0.447 8.182 1.00 0.00 C ATOM 292 NE2 HIS A 33 6.548 -1.491 7.380 1.00 0.00 N ATOM 0 H HIS A 33 4.740 2.785 4.379 1.00 0.00 H new ATOM 0 HA HIS A 33 4.622 -0.120 3.941 1.00 0.00 H new ATOM 0 HB2 HIS A 33 3.546 1.373 6.356 1.00 0.00 H new ATOM 0 HB3 HIS A 33 2.958 -0.208 5.878 1.00 0.00 H new ATOM 0 HD2 HIS A 33 5.433 -2.050 5.578 1.00 0.00 H new ATOM 0 HE1 HIS A 33 7.082 -0.273 9.053 1.00 0.00 H new ATOM 0 HE2 HIS A 33 7.199 -2.270 7.481 1.00 0.00 H new ATOM 301 N CYS A 34 2.351 0.123 2.934 1.00 0.00 N ATOM 302 CA CYS A 34 1.124 0.300 2.172 1.00 0.00 C ATOM 303 C CYS A 34 -0.098 0.224 3.079 1.00 0.00 C ATOM 304 O CYS A 34 -0.118 -0.536 4.046 1.00 0.00 O ATOM 305 CB CYS A 34 1.023 -0.762 1.074 1.00 0.00 C ATOM 306 SG CYS A 34 2.351 -0.675 -0.171 1.00 0.00 S ATOM 0 H CYS A 34 2.741 -0.818 2.886 1.00 0.00 H new ATOM 0 HA CYS A 34 1.152 1.288 1.713 1.00 0.00 H new ATOM 0 HB2 CYS A 34 1.037 -1.749 1.536 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.061 -0.659 0.571 1.00 0.00 H new ATOM 311 N TYR A 35 -1.112 1.016 2.761 1.00 0.00 N ATOM 312 CA TYR A 35 -2.347 1.035 3.531 1.00 0.00 C ATOM 313 C TYR A 35 -3.543 0.837 2.606 1.00 0.00 C ATOM 314 O TYR A 35 -3.480 1.161 1.417 1.00 0.00 O ATOM 315 CB TYR A 35 -2.477 2.353 4.311 1.00 0.00 C ATOM 316 CG TYR A 35 -2.540 3.595 3.448 1.00 0.00 C ATOM 317 CD1 TYR A 35 -3.751 4.227 3.192 1.00 0.00 C ATOM 318 CD2 TYR A 35 -1.389 4.140 2.895 1.00 0.00 C ATOM 319 CE1 TYR A 35 -3.809 5.364 2.410 1.00 0.00 C ATOM 320 CE2 TYR A 35 -1.441 5.274 2.111 1.00 0.00 C ATOM 321 CZ TYR A 35 -2.652 5.882 1.871 1.00 0.00 C ATOM 322 OH TYR A 35 -2.708 7.017 1.093 1.00 0.00 O ATOM 0 H TYR A 35 -1.103 1.658 1.969 1.00 0.00 H new ATOM 0 HA TYR A 35 -2.324 0.217 4.250 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -3.376 2.308 4.926 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -1.630 2.442 4.991 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -4.661 3.823 3.611 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -0.436 3.668 3.082 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -4.758 5.845 2.222 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -0.535 5.683 1.688 1.00 0.00 H new ATOM 0 HH TYR A 35 -1.806 7.252 0.791 1.00 0.00 H new ATOM 332 N HIS A 36 -4.632 0.307 3.152 1.00 0.00 N ATOM 333 CA HIS A 36 -5.806 -0.020 2.348 1.00 0.00 C ATOM 334 C HIS A 36 -6.668 1.209 2.065 1.00 0.00 C ATOM 335 O HIS A 36 -7.759 1.355 2.611 1.00 0.00 O ATOM 336 CB HIS A 36 -6.642 -1.143 3.003 1.00 0.00 C ATOM 337 CG HIS A 36 -6.938 -0.975 4.474 1.00 0.00 C ATOM 338 ND1 HIS A 36 -6.665 -1.956 5.406 1.00 0.00 N ATOM 339 CD2 HIS A 36 -7.516 0.038 5.166 1.00 0.00 C ATOM 340 CE1 HIS A 36 -7.061 -1.554 6.598 1.00 0.00 C ATOM 341 NE2 HIS A 36 -7.580 -0.348 6.481 1.00 0.00 N ATOM 0 H HIS A 36 -4.727 0.095 4.145 1.00 0.00 H new ATOM 0 HA HIS A 36 -5.440 -0.387 1.389 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -7.589 -1.223 2.469 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -6.117 -2.088 2.864 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -7.862 0.976 4.757 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -6.975 -2.118 7.515 1.00 0.00 H new ATOM 0 HE2 HIS A 36 -7.966 0.208 7.244 1.00 0.00 H new ATOM 350 N ARG A 37 -6.189 2.075 1.178 1.00 0.00 N ATOM 351 CA ARG A 37 -6.907 3.304 0.849 1.00 0.00 C ATOM 352 C ARG A 37 -8.207 2.992 0.115 1.00 0.00 C ATOM 353 O ARG A 37 -9.198 3.706 0.255 1.00 0.00 O ATOM 354 CB ARG A 37 -6.049 4.235 -0.011 1.00 0.00 C ATOM 355 CG ARG A 37 -6.597 5.651 -0.072 1.00 0.00 C ATOM 356 CD ARG A 37 -5.892 6.496 -1.119 1.00 0.00 C ATOM 357 NE ARG A 37 -6.312 6.144 -2.474 1.00 0.00 N ATOM 358 CZ ARG A 37 -6.541 7.030 -3.443 1.00 0.00 C ATOM 359 NH1 ARG A 37 -6.321 8.323 -3.238 1.00 0.00 N1+ ATOM 360 NH2 ARG A 37 -6.984 6.619 -4.623 1.00 0.00 N ATOM 0 H ARG A 37 -5.310 1.951 0.675 1.00 0.00 H new ATOM 0 HA ARG A 37 -7.136 3.807 1.789 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -5.035 4.259 0.388 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -5.984 3.832 -1.021 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -7.664 5.616 -0.294 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -6.490 6.122 0.905 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -6.101 7.550 -0.936 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -4.814 6.364 -1.027 1.00 0.00 H new ATOM 0 HE ARG A 37 -6.438 5.156 -2.692 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -5.974 8.644 -2.334 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -6.499 8.995 -3.984 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -7.149 5.626 -4.788 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -7.160 7.296 -5.366 1.00 0.00 H new ATOM 374 N ARG A 38 -8.198 1.927 -0.678 1.00 0.00 N ATOM 375 CA ARG A 38 -9.395 1.508 -1.398 1.00 0.00 C ATOM 376 C ARG A 38 -10.314 0.695 -0.488 1.00 0.00 C ATOM 377 O ARG A 38 -11.455 0.389 -0.841 1.00 0.00 O ATOM 378 CB ARG A 38 -9.012 0.689 -2.632 1.00 0.00 C ATOM 379 CG ARG A 38 -10.186 0.331 -3.528 1.00 0.00 C ATOM 380 CD ARG A 38 -9.737 -0.480 -4.729 1.00 0.00 C ATOM 381 NE ARG A 38 -10.847 -0.820 -5.612 1.00 0.00 N ATOM 382 CZ ARG A 38 -10.702 -1.274 -6.856 1.00 0.00 C ATOM 383 NH1 ARG A 38 -9.488 -1.410 -7.381 1.00 0.00 N1+ ATOM 384 NH2 ARG A 38 -11.771 -1.580 -7.579 1.00 0.00 N ATOM 0 H ARG A 38 -7.379 1.340 -0.838 1.00 0.00 H new ATOM 0 HA ARG A 38 -9.932 2.400 -1.721 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -8.282 1.250 -3.215 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -8.523 -0.230 -2.308 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -10.921 -0.237 -2.958 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -10.679 1.242 -3.866 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -8.991 0.085 -5.288 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -9.254 -1.395 -4.387 1.00 0.00 H new ATOM 0 HE ARG A 38 -11.795 -0.703 -5.254 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -8.664 -1.166 -6.831 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -9.380 -1.758 -8.334 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -12.704 -1.468 -7.183 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -11.660 -1.928 -8.532 1.00 0.00 H new