USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=8 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot -5:sc= 1.12 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 59:sc= 1.03 USER MOD Single : A 31 SER OG : rot -44:sc= 0.485 USER MOD Single : A 33 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 35 TYR OH : rot -51:sc= 0.784 USER MOD Single : A 36 HIS :FLIP no HE2:sc= 0.111 F(o=-1.3,f=0.11) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 9 1.574 -8.698 -4.759 1.00 0.00 N ATOM 2 CA CYS A 9 1.296 -7.353 -4.219 1.00 0.00 C ATOM 3 C CYS A 9 1.702 -7.258 -2.758 1.00 0.00 C ATOM 4 O CYS A 9 1.550 -8.222 -2.007 1.00 0.00 O ATOM 5 CB CYS A 9 -0.184 -7.011 -4.351 1.00 0.00 C ATOM 6 SG CYS A 9 -0.741 -6.654 -6.048 1.00 0.00 S ATOM 0 HA CYS A 9 1.883 -6.641 -4.799 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.770 -7.842 -3.959 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.399 -6.146 -3.724 1.00 0.00 H new ATOM 13 N GLY A 10 2.244 -6.102 -2.386 1.00 0.00 N ATOM 14 CA GLY A 10 2.646 -5.834 -1.016 1.00 0.00 C ATOM 15 C GLY A 10 1.626 -6.268 0.022 1.00 0.00 C ATOM 16 O GLY A 10 1.732 -7.358 0.595 1.00 0.00 O ATOM 0 H GLY A 10 2.415 -5.328 -3.028 1.00 0.00 H new ATOM 0 HA2 GLY A 10 3.589 -6.343 -0.819 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.831 -4.766 -0.905 1.00 0.00 H new ATOM 20 N GLY A 11 0.652 -5.409 0.278 1.00 0.00 N ATOM 21 CA GLY A 11 -0.369 -5.710 1.257 1.00 0.00 C ATOM 22 C GLY A 11 -0.487 -4.616 2.295 1.00 0.00 C ATOM 23 O GLY A 11 0.339 -3.703 2.334 1.00 0.00 O ATOM 0 H GLY A 11 0.551 -4.503 -0.179 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -1.328 -5.841 0.755 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.135 -6.654 1.748 1.00 0.00 H new ATOM 27 N ALA A 12 -1.509 -4.697 3.131 1.00 0.00 N ATOM 28 CA ALA A 12 -1.715 -3.706 4.174 1.00 0.00 C ATOM 29 C ALA A 12 -0.683 -3.875 5.285 1.00 0.00 C ATOM 30 O ALA A 12 -0.740 -4.829 6.063 1.00 0.00 O ATOM 31 CB ALA A 12 -3.128 -3.806 4.732 1.00 0.00 C ATOM 0 H ALA A 12 -2.209 -5.439 3.108 1.00 0.00 H new ATOM 0 HA ALA A 12 -1.588 -2.715 3.739 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -3.265 -3.057 5.512 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -3.848 -3.633 3.932 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -3.284 -4.800 5.152 1.00 0.00 H new ATOM 37 N GLY A 13 0.262 -2.949 5.343 1.00 0.00 N ATOM 38 CA GLY A 13 1.313 -3.010 6.335 1.00 0.00 C ATOM 39 C GLY A 13 2.602 -3.565 5.766 1.00 0.00 C ATOM 40 O GLY A 13 3.530 -3.881 6.510 1.00 0.00 O ATOM 0 H GLY A 13 0.319 -2.149 4.713 1.00 0.00 H new ATOM 0 HA2 GLY A 13 1.493 -2.012 6.733 1.00 0.00 H new ATOM 0 HA3 GLY A 13 0.988 -3.632 7.169 1.00 0.00 H new ATOM 44 N ALA A 14 2.658 -3.697 4.450 1.00 0.00 N ATOM 45 CA ALA A 14 3.857 -4.185 3.785 1.00 0.00 C ATOM 46 C ALA A 14 4.769 -3.028 3.422 1.00 0.00 C ATOM 47 O ALA A 14 4.306 -2.009 2.912 1.00 0.00 O ATOM 48 CB ALA A 14 3.487 -4.967 2.541 1.00 0.00 C ATOM 0 H ALA A 14 1.887 -3.473 3.821 1.00 0.00 H new ATOM 0 HA ALA A 14 4.388 -4.846 4.470 1.00 0.00 H new ATOM 0 HB1 ALA A 14 4.394 -5.326 2.054 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.863 -5.817 2.818 1.00 0.00 H new ATOM 0 HB3 ALA A 14 2.938 -4.322 1.855 1.00 0.00 H new ATOM 54 N LYS A 15 6.060 -3.186 3.692 1.00 0.00 N ATOM 55 CA LYS A 15 7.029 -2.149 3.375 1.00 0.00 C ATOM 56 C LYS A 15 7.159 -1.988 1.868 1.00 0.00 C ATOM 57 O LYS A 15 7.136 -2.966 1.117 1.00 0.00 O ATOM 58 CB LYS A 15 8.388 -2.447 4.000 1.00 0.00 C ATOM 59 CG LYS A 15 9.005 -3.756 3.553 1.00 0.00 C ATOM 60 CD LYS A 15 10.477 -3.802 3.908 1.00 0.00 C ATOM 61 CE LYS A 15 10.695 -3.672 5.406 1.00 0.00 C ATOM 62 NZ LYS A 15 12.136 -3.618 5.757 1.00 0.00 N1+ ATOM 0 H LYS A 15 6.456 -4.019 4.128 1.00 0.00 H new ATOM 0 HA LYS A 15 6.667 -1.212 3.799 1.00 0.00 H new ATOM 0 HB2 LYS A 15 9.073 -1.634 3.757 1.00 0.00 H new ATOM 0 HB3 LYS A 15 8.281 -2.461 5.085 1.00 0.00 H new ATOM 0 HG2 LYS A 15 8.485 -4.589 4.026 1.00 0.00 H new ATOM 0 HG3 LYS A 15 8.881 -3.873 2.476 1.00 0.00 H new ATOM 0 HD2 LYS A 15 10.907 -4.740 3.557 1.00 0.00 H new ATOM 0 HD3 LYS A 15 11.002 -2.998 3.392 1.00 0.00 H new ATOM 0 HE2 LYS A 15 10.200 -2.770 5.767 1.00 0.00 H new ATOM 0 HE3 LYS A 15 10.230 -4.516 5.914 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 12.239 -3.529 6.788 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 12.604 -4.489 5.436 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 12.576 -2.797 5.293 1.00 0.00 H new ATOM 76 N CYS A 16 7.296 -0.754 1.432 1.00 0.00 N ATOM 77 CA CYS A 16 7.268 -0.441 0.017 1.00 0.00 C ATOM 78 C CYS A 16 8.248 0.672 -0.321 1.00 0.00 C ATOM 79 O CYS A 16 8.619 1.468 0.541 1.00 0.00 O ATOM 80 CB CYS A 16 5.849 -0.020 -0.359 1.00 0.00 C ATOM 81 SG CYS A 16 5.057 1.038 0.897 1.00 0.00 S ATOM 0 H CYS A 16 7.429 0.054 2.040 1.00 0.00 H new ATOM 0 HA CYS A 16 7.564 -1.324 -0.549 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.875 0.513 -1.310 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.240 -0.912 -0.510 1.00 0.00 H new ATOM 86 N SER A 17 8.688 0.691 -1.568 1.00 0.00 N ATOM 87 CA SER A 17 9.500 1.780 -2.080 1.00 0.00 C ATOM 88 C SER A 17 8.637 2.638 -2.998 1.00 0.00 C ATOM 89 O SER A 17 8.832 3.847 -3.131 1.00 0.00 O ATOM 90 CB SER A 17 10.710 1.225 -2.837 1.00 0.00 C ATOM 91 OG SER A 17 11.422 0.286 -2.044 1.00 0.00 O ATOM 0 H SER A 17 8.494 -0.043 -2.249 1.00 0.00 H new ATOM 0 HA SER A 17 9.872 2.389 -1.256 1.00 0.00 H new ATOM 0 HB2 SER A 17 10.379 0.749 -3.760 1.00 0.00 H new ATOM 0 HB3 SER A 17 11.372 2.043 -3.120 1.00 0.00 H new ATOM 0 HG SER A 17 12.189 -0.055 -2.550 1.00 0.00 H new ATOM 97 N THR A 18 7.668 1.978 -3.614 1.00 0.00 N ATOM 98 CA THR A 18 6.687 2.624 -4.460 1.00 0.00 C ATOM 99 C THR A 18 5.302 2.106 -4.097 1.00 0.00 C ATOM 100 O THR A 18 5.177 1.077 -3.433 1.00 0.00 O ATOM 101 CB THR A 18 6.957 2.326 -5.951 1.00 0.00 C ATOM 102 OG1 THR A 18 7.007 0.907 -6.172 1.00 0.00 O ATOM 103 CG2 THR A 18 8.261 2.957 -6.412 1.00 0.00 C ATOM 0 H THR A 18 7.543 0.969 -3.537 1.00 0.00 H new ATOM 0 HA THR A 18 6.750 3.701 -4.303 1.00 0.00 H new ATOM 0 HB THR A 18 6.140 2.758 -6.530 1.00 0.00 H new ATOM 0 HG1 THR A 18 6.934 0.439 -5.314 1.00 0.00 H new ATOM 0 HG21 THR A 18 8.423 2.729 -7.466 1.00 0.00 H new ATOM 0 HG22 THR A 18 8.210 4.038 -6.278 1.00 0.00 H new ATOM 0 HG23 THR A 18 9.087 2.557 -5.823 1.00 0.00 H new ATOM 111 N LYS A 19 4.263 2.803 -4.524 1.00 0.00 N ATOM 112 CA LYS A 19 2.906 2.315 -4.326 1.00 0.00 C ATOM 113 C LYS A 19 2.629 1.151 -5.268 1.00 0.00 C ATOM 114 O LYS A 19 1.673 0.396 -5.081 1.00 0.00 O ATOM 115 CB LYS A 19 1.883 3.434 -4.525 1.00 0.00 C ATOM 116 CG LYS A 19 1.945 4.094 -5.894 1.00 0.00 C ATOM 117 CD LYS A 19 1.085 5.345 -5.948 1.00 0.00 C ATOM 118 CE LYS A 19 1.201 6.042 -7.294 1.00 0.00 C ATOM 119 NZ LYS A 19 0.422 7.308 -7.334 1.00 0.00 N1+ ATOM 0 H LYS A 19 4.329 3.700 -5.005 1.00 0.00 H new ATOM 0 HA LYS A 19 2.812 1.964 -3.299 1.00 0.00 H new ATOM 0 HB2 LYS A 19 0.883 3.029 -4.374 1.00 0.00 H new ATOM 0 HB3 LYS A 19 2.038 4.194 -3.759 1.00 0.00 H new ATOM 0 HG2 LYS A 19 2.978 4.351 -6.129 1.00 0.00 H new ATOM 0 HG3 LYS A 19 1.611 3.388 -6.655 1.00 0.00 H new ATOM 0 HD2 LYS A 19 0.044 5.081 -5.762 1.00 0.00 H new ATOM 0 HD3 LYS A 19 1.386 6.030 -5.155 1.00 0.00 H new ATOM 0 HE2 LYS A 19 2.249 6.255 -7.503 1.00 0.00 H new ATOM 0 HE3 LYS A 19 0.848 5.374 -8.080 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 0.528 7.751 -8.269 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -0.583 7.103 -7.160 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 0.775 7.956 -6.601 1.00 0.00 H new ATOM 133 N SER A 20 3.490 1.008 -6.271 1.00 0.00 N ATOM 134 CA SER A 20 3.382 -0.071 -7.241 1.00 0.00 C ATOM 135 C SER A 20 3.827 -1.403 -6.636 1.00 0.00 C ATOM 136 O SER A 20 3.565 -2.467 -7.200 1.00 0.00 O ATOM 137 CB SER A 20 4.223 0.250 -8.474 1.00 0.00 C ATOM 138 OG SER A 20 3.893 1.526 -9.003 1.00 0.00 O ATOM 0 H SER A 20 4.278 1.635 -6.432 1.00 0.00 H new ATOM 0 HA SER A 20 2.336 -0.163 -7.532 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.281 0.224 -8.213 1.00 0.00 H new ATOM 0 HB3 SER A 20 4.064 -0.514 -9.235 1.00 0.00 H new ATOM 0 HG SER A 20 4.447 1.707 -9.791 1.00 0.00 H new ATOM 144 N ASP A 21 4.505 -1.346 -5.490 1.00 0.00 N ATOM 145 CA ASP A 21 4.902 -2.562 -4.780 1.00 0.00 C ATOM 146 C ASP A 21 3.666 -3.299 -4.288 1.00 0.00 C ATOM 147 O ASP A 21 3.697 -4.501 -4.028 1.00 0.00 O ATOM 148 CB ASP A 21 5.814 -2.245 -3.586 1.00 0.00 C ATOM 149 CG ASP A 21 7.214 -1.826 -3.990 1.00 0.00 C ATOM 150 OD1 ASP A 21 8.052 -2.707 -4.264 1.00 0.00 O ATOM 151 OD2 ASP A 21 7.494 -0.612 -4.013 1.00 0.00 O1- ATOM 0 H ASP A 21 4.789 -0.478 -5.036 1.00 0.00 H new ATOM 0 HA ASP A 21 5.457 -3.189 -5.478 1.00 0.00 H new ATOM 0 HB2 ASP A 21 5.361 -1.449 -2.994 1.00 0.00 H new ATOM 0 HB3 ASP A 21 5.877 -3.123 -2.944 1.00 0.00 H new ATOM 156 N CYS A 22 2.569 -2.567 -4.180 1.00 0.00 N ATOM 157 CA CYS A 22 1.319 -3.120 -3.698 1.00 0.00 C ATOM 158 C CYS A 22 0.237 -3.017 -4.766 1.00 0.00 C ATOM 159 O CYS A 22 0.398 -2.309 -5.763 1.00 0.00 O ATOM 160 CB CYS A 22 0.894 -2.391 -2.422 1.00 0.00 C ATOM 161 SG CYS A 22 2.056 -2.601 -1.037 1.00 0.00 S ATOM 0 H CYS A 22 2.522 -1.578 -4.423 1.00 0.00 H new ATOM 0 HA CYS A 22 1.462 -4.176 -3.471 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.790 -1.328 -2.639 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.089 -2.752 -2.118 1.00 0.00 H new ATOM 166 N CYS A 23 -0.854 -3.745 -4.562 1.00 0.00 N ATOM 167 CA CYS A 23 -1.984 -3.737 -5.485 1.00 0.00 C ATOM 168 C CYS A 23 -2.650 -2.361 -5.517 1.00 0.00 C ATOM 169 O CYS A 23 -2.477 -1.556 -4.602 1.00 0.00 O ATOM 170 CB CYS A 23 -2.994 -4.810 -5.068 1.00 0.00 C ATOM 171 SG CYS A 23 -2.754 -6.440 -5.860 1.00 0.00 S ATOM 0 H CYS A 23 -0.981 -4.356 -3.755 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.620 -3.957 -6.489 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -2.943 -4.936 -3.987 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.998 -4.454 -5.300 1.00 0.00 H new ATOM 176 N SER A 24 -3.420 -2.112 -6.578 1.00 0.00 N ATOM 177 CA SER A 24 -4.018 -0.800 -6.829 1.00 0.00 C ATOM 178 C SER A 24 -5.052 -0.424 -5.766 1.00 0.00 C ATOM 179 O SER A 24 -5.402 0.747 -5.616 1.00 0.00 O ATOM 180 CB SER A 24 -4.668 -0.777 -8.215 1.00 0.00 C ATOM 181 OG SER A 24 -3.719 -1.058 -9.236 1.00 0.00 O ATOM 0 H SER A 24 -3.646 -2.812 -7.285 1.00 0.00 H new ATOM 0 HA SER A 24 -3.216 -0.063 -6.784 1.00 0.00 H new ATOM 0 HB2 SER A 24 -5.474 -1.510 -8.253 1.00 0.00 H new ATOM 0 HB3 SER A 24 -5.117 0.200 -8.392 1.00 0.00 H new ATOM 0 HG SER A 24 -4.163 -1.038 -10.110 1.00 0.00 H new ATOM 187 N GLY A 25 -5.542 -1.418 -5.036 1.00 0.00 N ATOM 188 CA GLY A 25 -6.469 -1.156 -3.954 1.00 0.00 C ATOM 189 C GLY A 25 -5.759 -0.628 -2.723 1.00 0.00 C ATOM 190 O GLY A 25 -6.394 -0.222 -1.746 1.00 0.00 O ATOM 0 H GLY A 25 -5.313 -2.402 -5.175 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -7.216 -0.433 -4.282 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -7.002 -2.073 -3.702 1.00 0.00 H new ATOM 194 N LEU A 26 -4.437 -0.627 -2.785 1.00 0.00 N ATOM 195 CA LEU A 26 -3.598 -0.147 -1.703 1.00 0.00 C ATOM 196 C LEU A 26 -2.645 0.909 -2.241 1.00 0.00 C ATOM 197 O LEU A 26 -2.604 1.153 -3.449 1.00 0.00 O ATOM 198 CB LEU A 26 -2.793 -1.309 -1.117 1.00 0.00 C ATOM 199 CG LEU A 26 -3.606 -2.558 -0.783 1.00 0.00 C ATOM 200 CD1 LEU A 26 -2.699 -3.769 -0.697 1.00 0.00 C ATOM 201 CD2 LEU A 26 -4.374 -2.373 0.517 1.00 0.00 C ATOM 0 H LEU A 26 -3.914 -0.962 -3.594 1.00 0.00 H new ATOM 0 HA LEU A 26 -4.224 0.284 -0.922 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.011 -1.582 -1.825 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -2.296 -0.965 -0.210 1.00 0.00 H new ATOM 0 HG LEU A 26 -4.329 -2.720 -1.583 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -3.292 -4.652 -0.458 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -2.197 -3.917 -1.653 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -1.954 -3.611 0.083 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -4.945 -3.276 0.734 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.673 -2.183 1.330 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -5.055 -1.527 0.420 1.00 0.00 H new ATOM 213 N TRP A 27 -1.885 1.532 -1.358 1.00 0.00 N ATOM 214 CA TRP A 27 -0.863 2.481 -1.772 1.00 0.00 C ATOM 215 C TRP A 27 0.144 2.693 -0.653 1.00 0.00 C ATOM 216 O TRP A 27 -0.145 2.432 0.516 1.00 0.00 O ATOM 217 CB TRP A 27 -1.479 3.814 -2.225 1.00 0.00 C ATOM 218 CG TRP A 27 -2.261 4.557 -1.179 1.00 0.00 C ATOM 219 CD1 TRP A 27 -2.995 4.033 -0.153 1.00 0.00 C ATOM 220 CD2 TRP A 27 -2.406 5.977 -1.087 1.00 0.00 C ATOM 221 NE1 TRP A 27 -3.582 5.040 0.570 1.00 0.00 N ATOM 222 CE2 TRP A 27 -3.232 6.244 0.020 1.00 0.00 C ATOM 223 CE3 TRP A 27 -1.910 7.049 -1.831 1.00 0.00 C ATOM 224 CZ2 TRP A 27 -3.578 7.538 0.394 1.00 0.00 C ATOM 225 CZ3 TRP A 27 -2.252 8.333 -1.457 1.00 0.00 C ATOM 226 CH2 TRP A 27 -3.078 8.567 -0.351 1.00 0.00 C ATOM 0 H TRP A 27 -1.955 1.399 -0.349 1.00 0.00 H new ATOM 0 HA TRP A 27 -0.341 2.061 -2.632 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -0.678 4.461 -2.582 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -2.135 3.621 -3.074 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -3.098 2.979 0.058 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -4.182 4.913 1.385 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -1.270 6.877 -2.684 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -4.219 7.722 1.243 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -1.876 9.170 -2.027 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -3.325 9.583 -0.081 1.00 0.00 H new ATOM 237 N CYS A 28 1.324 3.160 -1.026 1.00 0.00 N ATOM 238 CA CYS A 28 2.445 3.254 -0.107 1.00 0.00 C ATOM 239 C CYS A 28 2.450 4.593 0.615 1.00 0.00 C ATOM 240 O CYS A 28 2.047 5.613 0.052 1.00 0.00 O ATOM 241 CB CYS A 28 3.750 3.079 -0.884 1.00 0.00 C ATOM 242 SG CYS A 28 5.230 2.917 0.161 1.00 0.00 S ATOM 0 H CYS A 28 1.531 3.483 -1.971 1.00 0.00 H new ATOM 0 HA CYS A 28 2.349 2.467 0.641 1.00 0.00 H new ATOM 0 HB2 CYS A 28 3.667 2.194 -1.515 1.00 0.00 H new ATOM 0 HB3 CYS A 28 3.881 3.933 -1.548 1.00 0.00 H new ATOM 247 N SER A 29 2.905 4.587 1.861 1.00 0.00 N ATOM 248 CA SER A 29 3.051 5.811 2.632 1.00 0.00 C ATOM 249 C SER A 29 4.329 6.540 2.217 1.00 0.00 C ATOM 250 O SER A 29 5.245 6.733 3.019 1.00 0.00 O ATOM 251 CB SER A 29 3.075 5.482 4.126 1.00 0.00 C ATOM 252 OG SER A 29 4.071 4.513 4.424 1.00 0.00 O ATOM 0 H SER A 29 3.180 3.741 2.360 1.00 0.00 H new ATOM 0 HA SER A 29 2.202 6.466 2.435 1.00 0.00 H new ATOM 0 HB2 SER A 29 3.265 6.390 4.698 1.00 0.00 H new ATOM 0 HB3 SER A 29 2.098 5.110 4.435 1.00 0.00 H new ATOM 0 HG SER A 29 4.949 4.853 4.153 1.00 0.00 H new ATOM 258 N GLY A 30 4.390 6.930 0.950 1.00 0.00 N ATOM 259 CA GLY A 30 5.598 7.513 0.407 1.00 0.00 C ATOM 260 C GLY A 30 6.597 6.439 0.038 1.00 0.00 C ATOM 261 O GLY A 30 6.724 6.072 -1.132 1.00 0.00 O ATOM 0 H GLY A 30 3.619 6.852 0.287 1.00 0.00 H new ATOM 0 HA2 GLY A 30 5.355 8.108 -0.474 1.00 0.00 H new ATOM 0 HA3 GLY A 30 6.040 8.191 1.138 1.00 0.00 H new ATOM 265 N SER A 31 7.285 5.923 1.043 1.00 0.00 N ATOM 266 CA SER A 31 8.216 4.823 0.862 1.00 0.00 C ATOM 267 C SER A 31 8.345 4.042 2.167 1.00 0.00 C ATOM 268 O SER A 31 9.422 3.554 2.518 1.00 0.00 O ATOM 269 CB SER A 31 9.580 5.347 0.402 1.00 0.00 C ATOM 270 OG SER A 31 10.485 4.282 0.149 1.00 0.00 O ATOM 0 H SER A 31 7.214 6.254 2.005 1.00 0.00 H new ATOM 0 HA SER A 31 7.836 4.155 0.089 1.00 0.00 H new ATOM 0 HB2 SER A 31 9.456 5.944 -0.502 1.00 0.00 H new ATOM 0 HB3 SER A 31 9.995 6.006 1.165 1.00 0.00 H new ATOM 0 HG SER A 31 10.423 3.621 0.870 1.00 0.00 H new ATOM 276 N GLY A 32 7.240 3.935 2.889 1.00 0.00 N ATOM 277 CA GLY A 32 7.249 3.229 4.152 1.00 0.00 C ATOM 278 C GLY A 32 6.533 1.900 4.071 1.00 0.00 C ATOM 279 O GLY A 32 7.156 0.862 3.861 1.00 0.00 O ATOM 0 H GLY A 32 6.336 4.325 2.622 1.00 0.00 H new ATOM 0 HA2 GLY A 32 8.280 3.065 4.467 1.00 0.00 H new ATOM 0 HA3 GLY A 32 6.777 3.848 4.915 1.00 0.00 H new ATOM 283 N HIS A 33 5.218 1.935 4.235 1.00 0.00 N ATOM 284 CA HIS A 33 4.401 0.729 4.202 1.00 0.00 C ATOM 285 C HIS A 33 3.012 1.035 3.663 1.00 0.00 C ATOM 286 O HIS A 33 2.435 2.082 3.954 1.00 0.00 O ATOM 287 CB HIS A 33 4.311 0.068 5.588 1.00 0.00 C ATOM 288 CG HIS A 33 4.323 1.030 6.736 1.00 0.00 C ATOM 289 ND1 HIS A 33 3.188 1.575 7.288 1.00 0.00 N ATOM 290 CD2 HIS A 33 5.359 1.528 7.441 1.00 0.00 C ATOM 291 CE1 HIS A 33 3.527 2.369 8.285 1.00 0.00 C ATOM 292 NE2 HIS A 33 4.842 2.358 8.400 1.00 0.00 N ATOM 0 H HIS A 33 4.690 2.793 4.394 1.00 0.00 H new ATOM 0 HA HIS A 33 4.886 0.021 3.530 1.00 0.00 H new ATOM 0 HB2 HIS A 33 3.397 -0.524 5.636 1.00 0.00 H new ATOM 0 HB3 HIS A 33 5.145 -0.624 5.701 1.00 0.00 H new ATOM 0 HD2 HIS A 33 6.405 1.312 7.279 1.00 0.00 H new ATOM 0 HE1 HIS A 33 2.844 2.933 8.903 1.00 0.00 H new ATOM 0 HE2 HIS A 33 5.383 2.881 9.089 1.00 0.00 H new ATOM 301 N CYS A 34 2.500 0.115 2.861 1.00 0.00 N ATOM 302 CA CYS A 34 1.207 0.280 2.210 1.00 0.00 C ATOM 303 C CYS A 34 0.061 0.219 3.206 1.00 0.00 C ATOM 304 O CYS A 34 0.078 -0.584 4.135 1.00 0.00 O ATOM 305 CB CYS A 34 1.007 -0.809 1.159 1.00 0.00 C ATOM 306 SG CYS A 34 2.192 -0.750 -0.222 1.00 0.00 S ATOM 0 H CYS A 34 2.966 -0.765 2.642 1.00 0.00 H new ATOM 0 HA CYS A 34 1.204 1.264 1.740 1.00 0.00 H new ATOM 0 HB2 CYS A 34 1.081 -1.782 1.644 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.003 -0.729 0.758 1.00 0.00 H new ATOM 311 N TYR A 35 -0.937 1.060 2.997 1.00 0.00 N ATOM 312 CA TYR A 35 -2.140 1.031 3.806 1.00 0.00 C ATOM 313 C TYR A 35 -3.370 1.033 2.906 1.00 0.00 C ATOM 314 O TYR A 35 -3.308 1.475 1.756 1.00 0.00 O ATOM 315 CB TYR A 35 -2.163 2.189 4.817 1.00 0.00 C ATOM 316 CG TYR A 35 -1.950 3.576 4.242 1.00 0.00 C ATOM 317 CD1 TYR A 35 -3.017 4.447 4.077 1.00 0.00 C ATOM 318 CD2 TYR A 35 -0.678 4.027 3.899 1.00 0.00 C ATOM 319 CE1 TYR A 35 -2.826 5.725 3.586 1.00 0.00 C ATOM 320 CE2 TYR A 35 -0.483 5.300 3.401 1.00 0.00 C ATOM 321 CZ TYR A 35 -1.558 6.144 3.249 1.00 0.00 C ATOM 322 OH TYR A 35 -1.363 7.421 2.770 1.00 0.00 O ATOM 0 H TYR A 35 -0.936 1.775 2.269 1.00 0.00 H new ATOM 0 HA TYR A 35 -2.149 0.110 4.389 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -3.122 2.175 5.334 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -1.394 2.006 5.567 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -4.013 4.121 4.336 1.00 0.00 H new ATOM 0 HD2 TYR A 35 0.170 3.370 4.025 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -3.667 6.392 3.467 1.00 0.00 H new ATOM 0 HE2 TYR A 35 0.509 5.631 3.132 1.00 0.00 H new ATOM 0 HH TYR A 35 -1.983 7.591 2.030 1.00 0.00 H new ATOM 332 N HIS A 36 -4.472 0.501 3.427 1.00 0.00 N ATOM 333 CA HIS A 36 -5.672 0.259 2.627 1.00 0.00 C ATOM 334 C HIS A 36 -6.295 1.544 2.083 1.00 0.00 C ATOM 335 O HIS A 36 -6.770 2.395 2.833 1.00 0.00 O ATOM 336 CB HIS A 36 -6.710 -0.567 3.411 1.00 0.00 C ATOM 337 CG HIS A 36 -7.004 -0.105 4.815 1.00 0.00 C ATOM 338 ND1 HIS A 36 -7.357 1.106 5.307 1.00 0.00 N flip ATOM 339 CD2 HIS A 36 -6.991 -0.958 5.898 1.00 0.00 C flip ATOM 340 CE1 HIS A 36 -7.552 0.963 6.657 1.00 0.00 C flip ATOM 341 NE2 HIS A 36 -7.322 -0.293 6.987 1.00 0.00 N flip ATOM 0 H HIS A 36 -4.560 0.227 4.406 1.00 0.00 H new ATOM 0 HA HIS A 36 -5.350 -0.322 1.763 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -7.643 -0.568 2.848 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -6.364 -1.600 3.455 1.00 0.00 H new ATOM 0 HD1 HIS A 36 -7.459 1.968 4.771 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -6.747 -2.009 5.860 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -7.845 1.749 7.337 1.00 0.00 H new ATOM 350 N ARG A 37 -6.267 1.682 0.765 1.00 0.00 N ATOM 351 CA ARG A 37 -6.891 2.818 0.103 1.00 0.00 C ATOM 352 C ARG A 37 -8.325 2.490 -0.283 1.00 0.00 C ATOM 353 O ARG A 37 -9.263 3.192 0.097 1.00 0.00 O ATOM 354 CB ARG A 37 -6.085 3.227 -1.133 1.00 0.00 C ATOM 355 CG ARG A 37 -6.604 4.485 -1.811 1.00 0.00 C ATOM 356 CD ARG A 37 -5.625 5.010 -2.849 1.00 0.00 C ATOM 357 NE ARG A 37 -5.387 4.052 -3.927 1.00 0.00 N ATOM 358 CZ ARG A 37 -4.409 4.171 -4.827 1.00 0.00 C ATOM 359 NH1 ARG A 37 -3.565 5.195 -4.766 1.00 0.00 N1+ ATOM 360 NH2 ARG A 37 -4.277 3.264 -5.785 1.00 0.00 N ATOM 0 H ARG A 37 -5.818 1.020 0.132 1.00 0.00 H new ATOM 0 HA ARG A 37 -6.905 3.656 0.800 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -5.046 3.383 -0.843 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -6.096 2.407 -1.851 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -7.561 4.273 -2.288 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -6.786 5.254 -1.060 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -6.010 5.938 -3.271 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -4.679 5.249 -2.364 1.00 0.00 H new ATOM 0 HE ARG A 37 -6.006 3.244 -3.995 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -3.663 5.894 -4.029 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -2.819 5.283 -5.456 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -4.923 2.476 -5.834 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -3.530 3.354 -6.473 1.00 0.00 H new ATOM 374 N ARG A 38 -8.486 1.408 -1.033 1.00 0.00 N ATOM 375 CA ARG A 38 -9.798 0.994 -1.510 1.00 0.00 C ATOM 376 C ARG A 38 -10.288 -0.229 -0.746 1.00 0.00 C ATOM 377 O ARG A 38 -11.405 -0.243 -0.227 1.00 0.00 O ATOM 378 CB ARG A 38 -9.740 0.678 -3.006 1.00 0.00 C ATOM 379 CG ARG A 38 -9.443 1.891 -3.874 1.00 0.00 C ATOM 380 CD ARG A 38 -9.227 1.502 -5.328 1.00 0.00 C ATOM 381 NE ARG A 38 -10.385 0.821 -5.905 1.00 0.00 N ATOM 382 CZ ARG A 38 -10.404 0.310 -7.137 1.00 0.00 C ATOM 383 NH1 ARG A 38 -9.328 0.403 -7.912 1.00 0.00 N1+ ATOM 384 NH2 ARG A 38 -11.496 -0.291 -7.598 1.00 0.00 N ATOM 0 H ARG A 38 -7.721 0.799 -1.325 1.00 0.00 H new ATOM 0 HA ARG A 38 -10.496 1.814 -1.342 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -8.975 -0.078 -3.180 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -10.692 0.245 -3.314 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -10.269 2.599 -3.805 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -8.555 2.400 -3.497 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -9.008 2.397 -5.911 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -8.355 0.853 -5.401 1.00 0.00 H new ATOM 0 HE ARG A 38 -11.225 0.732 -5.334 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -8.488 0.865 -7.565 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -9.343 0.012 -8.854 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -12.326 -0.363 -7.009 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -11.505 -0.680 -8.541 1.00 0.00 H new