USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 197 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 6 MET CE :methyl 154:sc= 0 (180deg=-1.5) USER MOD Single : A 12 LYS NZ :NH3+ -131:sc= -0.0244 (180deg=-0.294) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 130:sc= -0.0627 USER MOD Single : A 18 SER OG : rot 35:sc= 0.376 USER MOD Single : A 20 TYR OH : rot -92:sc= 0.0234 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 SER OG : rot 172:sc= 1.07 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -141:sc= 0.00692 (180deg=-0.263) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 8.444 6.106 4.493 1.00 0.00 N ATOM 11 CA CYS A 2 6.974 6.217 4.242 1.00 0.00 C ATOM 12 C CYS A 2 6.631 5.730 2.828 1.00 0.00 C ATOM 13 O CYS A 2 7.335 6.013 1.876 1.00 0.00 O ATOM 14 CB CYS A 2 6.668 7.709 4.393 1.00 0.00 C ATOM 15 SG CYS A 2 4.961 8.040 3.897 1.00 0.00 S ATOM 0 HA CYS A 2 6.388 5.606 4.928 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.822 8.018 5.427 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.354 8.294 3.780 1.00 0.00 H new ATOM 20 N GLY A 3 5.549 5.003 2.687 1.00 0.00 N ATOM 21 CA GLY A 3 5.146 4.495 1.342 1.00 0.00 C ATOM 22 C GLY A 3 4.287 5.546 0.630 1.00 0.00 C ATOM 23 O GLY A 3 4.716 6.664 0.410 1.00 0.00 O ATOM 0 H GLY A 3 4.926 4.740 3.451 1.00 0.00 H new ATOM 0 HA2 GLY A 3 6.031 4.271 0.747 1.00 0.00 H new ATOM 0 HA3 GLY A 3 4.588 3.565 1.446 1.00 0.00 H new ATOM 27 N GLY A 4 3.076 5.195 0.271 1.00 0.00 N ATOM 28 CA GLY A 4 2.183 6.171 -0.426 1.00 0.00 C ATOM 29 C GLY A 4 1.065 5.423 -1.157 1.00 0.00 C ATOM 30 O GLY A 4 0.712 4.315 -0.800 1.00 0.00 O ATOM 0 H GLY A 4 2.668 4.274 0.431 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.756 6.866 0.296 1.00 0.00 H new ATOM 0 HA3 GLY A 4 2.761 6.763 -1.136 1.00 0.00 H new ATOM 34 N LEU A 5 0.505 6.023 -2.179 1.00 0.00 N ATOM 35 CA LEU A 5 -0.593 5.350 -2.941 1.00 0.00 C ATOM 36 C LEU A 5 -0.027 4.511 -4.099 1.00 0.00 C ATOM 37 O LEU A 5 -0.744 3.762 -4.735 1.00 0.00 O ATOM 38 CB LEU A 5 -1.469 6.489 -3.471 1.00 0.00 C ATOM 39 CG LEU A 5 -2.847 6.411 -2.813 1.00 0.00 C ATOM 40 CD1 LEU A 5 -3.493 7.796 -2.802 1.00 0.00 C ATOM 41 CD2 LEU A 5 -3.731 5.438 -3.597 1.00 0.00 C ATOM 0 H LEU A 5 0.761 6.950 -2.519 1.00 0.00 H new ATOM 0 HA LEU A 5 -1.157 4.660 -2.313 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -1.004 7.451 -3.256 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -1.565 6.416 -4.554 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.738 6.058 -1.787 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -4.475 7.736 -2.332 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -2.864 8.487 -2.240 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -3.602 8.155 -3.825 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -4.714 5.381 -3.129 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -3.838 5.789 -4.623 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -3.272 4.449 -3.598 1.00 0.00 H new ATOM 53 N MET A 6 1.253 4.617 -4.365 1.00 0.00 N ATOM 54 CA MET A 6 1.870 3.815 -5.465 1.00 0.00 C ATOM 55 C MET A 6 3.314 3.450 -5.091 1.00 0.00 C ATOM 56 O MET A 6 4.175 3.331 -5.944 1.00 0.00 O ATOM 57 CB MET A 6 1.842 4.727 -6.696 1.00 0.00 C ATOM 58 CG MET A 6 1.733 3.873 -7.963 1.00 0.00 C ATOM 59 SD MET A 6 3.236 4.066 -8.954 1.00 0.00 S ATOM 60 CE MET A 6 2.775 2.934 -10.288 1.00 0.00 C ATOM 0 H MET A 6 1.898 5.228 -3.864 1.00 0.00 H new ATOM 0 HA MET A 6 1.338 2.881 -5.649 1.00 0.00 H new ATOM 0 HB2 MET A 6 0.998 5.414 -6.634 1.00 0.00 H new ATOM 0 HB3 MET A 6 2.746 5.335 -6.732 1.00 0.00 H new ATOM 0 HG2 MET A 6 1.592 2.825 -7.697 1.00 0.00 H new ATOM 0 HG3 MET A 6 0.861 4.174 -8.543 1.00 0.00 H new ATOM 0 HE1 MET A 6 3.294 3.220 -11.203 1.00 0.00 H new ATOM 0 HE2 MET A 6 3.055 1.917 -10.015 1.00 0.00 H new ATOM 0 HE3 MET A 6 1.698 2.983 -10.451 1.00 0.00 H new ATOM 70 N ALA A 7 3.581 3.272 -3.819 1.00 0.00 N ATOM 71 CA ALA A 7 4.966 2.919 -3.380 1.00 0.00 C ATOM 72 C ALA A 7 5.159 1.399 -3.389 1.00 0.00 C ATOM 73 O ALA A 7 4.463 0.673 -2.707 1.00 0.00 O ATOM 74 CB ALA A 7 5.086 3.468 -1.957 1.00 0.00 C ATOM 0 H ALA A 7 2.898 3.356 -3.066 1.00 0.00 H new ATOM 0 HA ALA A 7 5.724 3.336 -4.042 1.00 0.00 H new ATOM 0 HB1 ALA A 7 6.079 3.248 -1.564 1.00 0.00 H new ATOM 0 HB2 ALA A 7 4.932 4.547 -1.969 1.00 0.00 H new ATOM 0 HB3 ALA A 7 4.333 3.001 -1.322 1.00 0.00 H new ATOM 80 N GLY A 8 6.101 0.918 -4.161 1.00 0.00 N ATOM 81 CA GLY A 8 6.353 -0.553 -4.229 1.00 0.00 C ATOM 82 C GLY A 8 6.691 -1.085 -2.832 1.00 0.00 C ATOM 83 O GLY A 8 7.733 -0.783 -2.281 1.00 0.00 O ATOM 0 H GLY A 8 6.710 1.485 -4.751 1.00 0.00 H new ATOM 0 HA2 GLY A 8 5.474 -1.065 -4.620 1.00 0.00 H new ATOM 0 HA3 GLY A 8 7.174 -0.760 -4.916 1.00 0.00 H new ATOM 87 N CYS A 9 5.814 -1.870 -2.256 1.00 0.00 N ATOM 88 CA CYS A 9 6.078 -2.420 -0.890 1.00 0.00 C ATOM 89 C CYS A 9 6.928 -3.696 -0.973 1.00 0.00 C ATOM 90 O CYS A 9 7.771 -3.940 -0.130 1.00 0.00 O ATOM 91 CB CYS A 9 4.690 -2.711 -0.303 1.00 0.00 C ATOM 92 SG CYS A 9 4.047 -4.276 -0.955 1.00 0.00 S ATOM 0 H CYS A 9 4.927 -2.154 -2.672 1.00 0.00 H new ATOM 0 HA CYS A 9 6.640 -1.724 -0.267 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.750 -2.759 0.784 1.00 0.00 H new ATOM 0 HB3 CYS A 9 4.006 -1.898 -0.548 1.00 0.00 H new ATOM 97 N ASP A 10 6.715 -4.503 -1.990 1.00 0.00 N ATOM 98 CA ASP A 10 7.502 -5.767 -2.160 1.00 0.00 C ATOM 99 C ASP A 10 7.424 -6.643 -0.897 1.00 0.00 C ATOM 100 O ASP A 10 8.395 -6.802 -0.179 1.00 0.00 O ATOM 101 CB ASP A 10 8.941 -5.312 -2.427 1.00 0.00 C ATOM 102 CG ASP A 10 9.739 -6.466 -3.041 1.00 0.00 C ATOM 103 OD1 ASP A 10 9.577 -6.706 -4.227 1.00 0.00 O ATOM 104 OD2 ASP A 10 10.496 -7.089 -2.315 1.00 0.00 O ATOM 0 H ASP A 10 6.020 -4.335 -2.717 1.00 0.00 H new ATOM 0 HA ASP A 10 7.113 -6.379 -2.974 1.00 0.00 H new ATOM 0 HB2 ASP A 10 8.943 -4.456 -3.101 1.00 0.00 H new ATOM 0 HB3 ASP A 10 9.409 -4.987 -1.498 1.00 0.00 H new ATOM 109 N GLY A 11 6.275 -7.215 -0.627 1.00 0.00 N ATOM 110 CA GLY A 11 6.128 -8.083 0.575 1.00 0.00 C ATOM 111 C GLY A 11 4.848 -7.709 1.324 1.00 0.00 C ATOM 112 O GLY A 11 4.570 -6.546 1.552 1.00 0.00 O ATOM 0 H GLY A 11 5.432 -7.115 -1.192 1.00 0.00 H new ATOM 0 HA2 GLY A 11 6.094 -9.131 0.277 1.00 0.00 H new ATOM 0 HA3 GLY A 11 6.992 -7.965 1.229 1.00 0.00 H new ATOM 116 N LYS A 12 4.072 -8.689 1.717 1.00 0.00 N ATOM 117 CA LYS A 12 2.805 -8.397 2.464 1.00 0.00 C ATOM 118 C LYS A 12 3.113 -7.919 3.896 1.00 0.00 C ATOM 119 O LYS A 12 2.225 -7.507 4.617 1.00 0.00 O ATOM 120 CB LYS A 12 2.031 -9.722 2.488 1.00 0.00 C ATOM 121 CG LYS A 12 2.747 -10.735 3.391 1.00 0.00 C ATOM 122 CD LYS A 12 2.611 -12.141 2.798 1.00 0.00 C ATOM 123 CE LYS A 12 3.566 -12.298 1.608 1.00 0.00 C ATOM 124 NZ LYS A 12 4.912 -12.528 2.208 1.00 0.00 N ATOM 0 H LYS A 12 4.259 -9.678 1.554 1.00 0.00 H new ATOM 0 HA LYS A 12 2.230 -7.602 1.989 1.00 0.00 H new ATOM 0 HB2 LYS A 12 1.017 -9.553 2.850 1.00 0.00 H new ATOM 0 HB3 LYS A 12 1.946 -10.121 1.477 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.800 -10.471 3.487 1.00 0.00 H new ATOM 0 HG3 LYS A 12 2.319 -10.709 4.393 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.836 -12.889 3.558 1.00 0.00 H new ATOM 0 HD3 LYS A 12 1.584 -12.312 2.477 1.00 0.00 H new ATOM 0 HE2 LYS A 12 3.270 -13.134 0.975 1.00 0.00 H new ATOM 0 HE3 LYS A 12 3.562 -11.406 0.981 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 5.604 -11.893 1.762 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.874 -12.336 3.229 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 5.198 -13.516 2.052 1.00 0.00 H new ATOM 138 N SER A 13 4.362 -7.962 4.304 1.00 0.00 N ATOM 139 CA SER A 13 4.723 -7.502 5.681 1.00 0.00 C ATOM 140 C SER A 13 5.437 -6.144 5.614 1.00 0.00 C ATOM 141 O SER A 13 6.257 -5.820 6.452 1.00 0.00 O ATOM 142 CB SER A 13 5.659 -8.582 6.230 1.00 0.00 C ATOM 143 OG SER A 13 4.959 -9.817 6.310 1.00 0.00 O ATOM 0 H SER A 13 5.144 -8.296 3.741 1.00 0.00 H new ATOM 0 HA SER A 13 3.847 -7.367 6.316 1.00 0.00 H new ATOM 0 HB2 SER A 13 6.530 -8.686 5.584 1.00 0.00 H new ATOM 0 HB3 SER A 13 6.026 -8.295 7.215 1.00 0.00 H new ATOM 0 HG SER A 13 5.557 -10.510 6.660 1.00 0.00 H new ATOM 149 N THR A 14 5.124 -5.350 4.618 1.00 0.00 N ATOM 150 CA THR A 14 5.775 -4.009 4.479 1.00 0.00 C ATOM 151 C THR A 14 5.149 -3.004 5.458 1.00 0.00 C ATOM 152 O THR A 14 4.068 -3.216 5.975 1.00 0.00 O ATOM 153 CB THR A 14 5.508 -3.594 3.024 1.00 0.00 C ATOM 154 OG1 THR A 14 6.220 -2.395 2.730 1.00 0.00 O ATOM 155 CG2 THR A 14 4.004 -3.372 2.812 1.00 0.00 C ATOM 0 H THR A 14 4.443 -5.574 3.893 1.00 0.00 H new ATOM 0 HA THR A 14 6.841 -4.039 4.707 1.00 0.00 H new ATOM 0 HB THR A 14 5.847 -4.386 2.357 1.00 0.00 H new ATOM 0 HG1 THR A 14 6.726 -2.511 1.899 1.00 0.00 H new ATOM 0 HG21 THR A 14 3.822 -3.078 1.778 1.00 0.00 H new ATOM 0 HG22 THR A 14 3.466 -4.295 3.027 1.00 0.00 H new ATOM 0 HG23 THR A 14 3.655 -2.585 3.480 1.00 0.00 H new ATOM 163 N PHE A 15 5.824 -1.909 5.709 1.00 0.00 N ATOM 164 CA PHE A 15 5.279 -0.882 6.648 1.00 0.00 C ATOM 165 C PHE A 15 5.237 0.488 5.961 1.00 0.00 C ATOM 166 O PHE A 15 6.234 1.179 5.866 1.00 0.00 O ATOM 167 CB PHE A 15 6.253 -0.871 7.831 1.00 0.00 C ATOM 168 CG PHE A 15 5.478 -0.859 9.128 1.00 0.00 C ATOM 169 CD1 PHE A 15 4.697 -1.963 9.491 1.00 0.00 C ATOM 170 CD2 PHE A 15 5.545 0.259 9.970 1.00 0.00 C ATOM 171 CE1 PHE A 15 3.982 -1.949 10.694 1.00 0.00 C ATOM 172 CE2 PHE A 15 4.829 0.272 11.174 1.00 0.00 C ATOM 173 CZ PHE A 15 4.048 -0.833 11.535 1.00 0.00 C ATOM 0 H PHE A 15 6.732 -1.682 5.302 1.00 0.00 H new ATOM 0 HA PHE A 15 4.261 -1.105 6.967 1.00 0.00 H new ATOM 0 HB2 PHE A 15 6.900 -1.748 7.790 1.00 0.00 H new ATOM 0 HB3 PHE A 15 6.899 0.005 7.774 1.00 0.00 H new ATOM 0 HD1 PHE A 15 4.646 -2.825 8.843 1.00 0.00 H new ATOM 0 HD2 PHE A 15 6.148 1.110 9.691 1.00 0.00 H new ATOM 0 HE1 PHE A 15 3.379 -2.800 10.973 1.00 0.00 H new ATOM 0 HE2 PHE A 15 4.879 1.134 11.823 1.00 0.00 H new ATOM 0 HZ PHE A 15 3.496 -0.824 12.463 1.00 0.00 H new ATOM 183 N CYS A 16 4.087 0.882 5.473 1.00 0.00 N ATOM 184 CA CYS A 16 3.973 2.205 4.781 1.00 0.00 C ATOM 185 C CYS A 16 3.853 3.342 5.809 1.00 0.00 C ATOM 186 O CYS A 16 4.266 3.203 6.946 1.00 0.00 O ATOM 187 CB CYS A 16 2.712 2.086 3.919 1.00 0.00 C ATOM 188 SG CYS A 16 3.033 0.930 2.562 1.00 0.00 S ATOM 0 H CYS A 16 3.221 0.345 5.523 1.00 0.00 H new ATOM 0 HA CYS A 16 4.850 2.441 4.177 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.875 1.735 4.523 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.433 3.063 3.524 1.00 0.00 H new ATOM 193 N CYS A 17 3.305 4.470 5.419 1.00 0.00 N ATOM 194 CA CYS A 17 3.176 5.617 6.372 1.00 0.00 C ATOM 195 C CYS A 17 2.123 5.304 7.443 1.00 0.00 C ATOM 196 O CYS A 17 2.448 4.944 8.558 1.00 0.00 O ATOM 197 CB CYS A 17 2.738 6.809 5.512 1.00 0.00 C ATOM 198 SG CYS A 17 3.958 8.134 5.645 1.00 0.00 S ATOM 0 H CYS A 17 2.942 4.644 4.482 1.00 0.00 H new ATOM 0 HA CYS A 17 4.109 5.820 6.898 1.00 0.00 H new ATOM 0 HB2 CYS A 17 2.633 6.501 4.472 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.761 7.166 5.838 1.00 0.00 H new ATOM 203 N SER A 18 0.869 5.441 7.105 1.00 0.00 N ATOM 204 CA SER A 18 -0.221 5.156 8.086 1.00 0.00 C ATOM 205 C SER A 18 -1.557 5.042 7.350 1.00 0.00 C ATOM 206 O SER A 18 -2.043 5.997 6.771 1.00 0.00 O ATOM 207 CB SER A 18 -0.232 6.344 9.054 1.00 0.00 C ATOM 208 OG SER A 18 -0.245 7.564 8.321 1.00 0.00 O ATOM 0 H SER A 18 0.549 5.741 6.184 1.00 0.00 H new ATOM 0 HA SER A 18 -0.062 4.218 8.618 1.00 0.00 H new ATOM 0 HB2 SER A 18 -1.107 6.289 9.702 1.00 0.00 H new ATOM 0 HB3 SER A 18 0.645 6.307 9.700 1.00 0.00 H new ATOM 0 HG SER A 18 -0.779 7.451 7.507 1.00 0.00 H new ATOM 214 N GLY A 19 -2.147 3.875 7.359 1.00 0.00 N ATOM 215 CA GLY A 19 -3.446 3.682 6.653 1.00 0.00 C ATOM 216 C GLY A 19 -3.190 3.362 5.174 1.00 0.00 C ATOM 217 O GLY A 19 -3.985 3.696 4.318 1.00 0.00 O ATOM 0 H GLY A 19 -1.783 3.045 7.827 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.007 2.871 7.118 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.055 4.582 6.740 1.00 0.00 H new ATOM 221 N TYR A 20 -2.087 2.717 4.869 1.00 0.00 N ATOM 222 CA TYR A 20 -1.781 2.369 3.447 1.00 0.00 C ATOM 223 C TYR A 20 -1.425 0.879 3.345 1.00 0.00 C ATOM 224 O TYR A 20 -0.464 0.422 3.935 1.00 0.00 O ATOM 225 CB TYR A 20 -0.580 3.242 3.069 1.00 0.00 C ATOM 226 CG TYR A 20 -1.057 4.632 2.708 1.00 0.00 C ATOM 227 CD1 TYR A 20 -1.193 5.609 3.703 1.00 0.00 C ATOM 228 CD2 TYR A 20 -1.363 4.940 1.379 1.00 0.00 C ATOM 229 CE1 TYR A 20 -1.637 6.893 3.366 1.00 0.00 C ATOM 230 CE2 TYR A 20 -1.806 6.225 1.042 1.00 0.00 C ATOM 231 CZ TYR A 20 -1.943 7.201 2.036 1.00 0.00 C ATOM 232 OH TYR A 20 -2.382 8.466 1.703 1.00 0.00 O ATOM 0 H TYR A 20 -1.386 2.417 5.546 1.00 0.00 H new ATOM 0 HA TYR A 20 -2.627 2.544 2.782 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.122 3.292 3.901 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -0.046 2.800 2.228 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -0.955 5.372 4.729 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -1.258 4.187 0.612 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -1.743 7.646 4.133 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -2.042 6.463 0.015 1.00 0.00 H new ATOM 0 HH TYR A 20 -3.361 8.492 1.737 1.00 0.00 H new ATOM 242 N ASN A 21 -2.197 0.120 2.606 1.00 0.00 N ATOM 243 CA ASN A 21 -1.910 -1.344 2.470 1.00 0.00 C ATOM 244 C ASN A 21 -1.390 -1.658 1.065 1.00 0.00 C ATOM 245 O ASN A 21 -1.640 -0.930 0.129 1.00 0.00 O ATOM 246 CB ASN A 21 -3.250 -2.042 2.714 1.00 0.00 C ATOM 247 CG ASN A 21 -2.998 -3.508 3.076 1.00 0.00 C ATOM 248 OD1 ASN A 21 -2.651 -3.815 4.200 1.00 0.00 O ATOM 249 ND2 ASN A 21 -3.156 -4.433 2.167 1.00 0.00 N ATOM 0 H ASN A 21 -3.013 0.450 2.091 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.145 -1.676 3.172 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -3.791 -1.544 3.519 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -3.874 -1.978 1.823 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -2.988 -5.412 2.401 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.447 -4.177 1.224 1.00 0.00 H new ATOM 256 N CYS A 22 -0.670 -2.740 0.911 1.00 0.00 N ATOM 257 CA CYS A 22 -0.136 -3.095 -0.440 1.00 0.00 C ATOM 258 C CYS A 22 -1.141 -3.965 -1.203 1.00 0.00 C ATOM 259 O CYS A 22 -1.699 -4.903 -0.664 1.00 0.00 O ATOM 260 CB CYS A 22 1.155 -3.873 -0.172 1.00 0.00 C ATOM 261 SG CYS A 22 2.207 -3.813 -1.644 1.00 0.00 S ATOM 0 H CYS A 22 -0.429 -3.391 1.658 1.00 0.00 H new ATOM 0 HA CYS A 22 0.043 -2.211 -1.052 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.680 -3.445 0.682 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.924 -4.908 0.082 1.00 0.00 H new ATOM 266 N SER A 23 -1.372 -3.654 -2.455 1.00 0.00 N ATOM 267 CA SER A 23 -2.340 -4.456 -3.265 1.00 0.00 C ATOM 268 C SER A 23 -1.673 -5.740 -3.776 1.00 0.00 C ATOM 269 O SER A 23 -0.515 -5.730 -4.146 1.00 0.00 O ATOM 270 CB SER A 23 -2.727 -3.556 -4.438 1.00 0.00 C ATOM 271 OG SER A 23 -3.877 -4.091 -5.082 1.00 0.00 O ATOM 0 H SER A 23 -0.932 -2.879 -2.951 1.00 0.00 H new ATOM 0 HA SER A 23 -3.208 -4.758 -2.679 1.00 0.00 H new ATOM 0 HB2 SER A 23 -2.931 -2.546 -4.084 1.00 0.00 H new ATOM 0 HB3 SER A 23 -1.900 -3.485 -5.145 1.00 0.00 H new ATOM 0 HG SER A 23 -4.206 -3.452 -5.748 1.00 0.00 H new ATOM 277 N PRO A 24 -2.436 -6.809 -3.784 1.00 0.00 N ATOM 278 CA PRO A 24 -1.913 -8.115 -4.263 1.00 0.00 C ATOM 279 C PRO A 24 -1.761 -8.122 -5.795 1.00 0.00 C ATOM 280 O PRO A 24 -1.051 -8.944 -6.344 1.00 0.00 O ATOM 281 CB PRO A 24 -2.980 -9.113 -3.814 1.00 0.00 C ATOM 282 CG PRO A 24 -4.238 -8.312 -3.694 1.00 0.00 C ATOM 283 CD PRO A 24 -3.838 -6.901 -3.353 1.00 0.00 C ATOM 0 HA PRO A 24 -0.923 -8.345 -3.869 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -3.094 -9.920 -4.538 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -2.714 -9.573 -2.863 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -4.800 -8.337 -4.627 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -4.885 -8.726 -2.921 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -4.463 -6.174 -3.872 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -3.940 -6.705 -2.286 1.00 0.00 H new ATOM 291 N THR A 25 -2.419 -7.219 -6.488 1.00 0.00 N ATOM 292 CA THR A 25 -2.306 -7.186 -7.982 1.00 0.00 C ATOM 293 C THR A 25 -1.439 -6.004 -8.443 1.00 0.00 C ATOM 294 O THR A 25 -0.851 -6.045 -9.509 1.00 0.00 O ATOM 295 CB THR A 25 -3.743 -7.024 -8.497 1.00 0.00 C ATOM 296 OG1 THR A 25 -4.598 -7.942 -7.826 1.00 0.00 O ATOM 297 CG2 THR A 25 -3.783 -7.301 -10.003 1.00 0.00 C ATOM 0 H THR A 25 -3.027 -6.506 -6.084 1.00 0.00 H new ATOM 0 HA THR A 25 -1.832 -8.090 -8.365 1.00 0.00 H new ATOM 0 HB THR A 25 -4.081 -6.006 -8.305 1.00 0.00 H new ATOM 0 HG1 THR A 25 -5.515 -7.836 -8.155 1.00 0.00 H new ATOM 0 HG21 THR A 25 -4.804 -7.186 -10.367 1.00 0.00 H new ATOM 0 HG22 THR A 25 -3.131 -6.596 -10.520 1.00 0.00 H new ATOM 0 HG23 THR A 25 -3.442 -8.318 -10.195 1.00 0.00 H new ATOM 305 N TRP A 26 -1.358 -4.952 -7.662 1.00 0.00 N ATOM 306 CA TRP A 26 -0.531 -3.771 -8.077 1.00 0.00 C ATOM 307 C TRP A 26 0.883 -3.842 -7.471 1.00 0.00 C ATOM 308 O TRP A 26 1.794 -3.192 -7.949 1.00 0.00 O ATOM 309 CB TRP A 26 -1.277 -2.539 -7.551 1.00 0.00 C ATOM 310 CG TRP A 26 -2.703 -2.539 -8.021 1.00 0.00 C ATOM 311 CD1 TRP A 26 -3.163 -3.136 -9.148 1.00 0.00 C ATOM 312 CD2 TRP A 26 -3.859 -1.916 -7.392 1.00 0.00 C ATOM 313 NE1 TRP A 26 -4.525 -2.921 -9.244 1.00 0.00 N ATOM 314 CE2 TRP A 26 -5.001 -2.174 -8.185 1.00 0.00 C ATOM 315 CE3 TRP A 26 -4.026 -1.160 -6.218 1.00 0.00 C ATOM 316 CZ2 TRP A 26 -6.263 -1.699 -7.826 1.00 0.00 C ATOM 317 CZ3 TRP A 26 -5.293 -0.680 -5.853 1.00 0.00 C ATOM 318 CH2 TRP A 26 -6.410 -0.950 -6.656 1.00 0.00 C ATOM 0 H TRP A 26 -1.825 -4.859 -6.760 1.00 0.00 H new ATOM 0 HA TRP A 26 -0.403 -3.739 -9.159 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -1.248 -2.529 -6.461 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -0.777 -1.632 -7.892 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -2.563 -3.689 -9.855 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -5.107 -3.271 -10.005 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -3.172 -0.947 -5.592 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -7.120 -1.909 -8.448 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -5.408 -0.100 -4.949 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -7.383 -0.579 -6.370 1.00 0.00 H new ATOM 329 N LYS A 27 1.070 -4.629 -6.432 1.00 0.00 N ATOM 330 CA LYS A 27 2.421 -4.768 -5.784 1.00 0.00 C ATOM 331 C LYS A 27 2.896 -3.456 -5.124 1.00 0.00 C ATOM 332 O LYS A 27 4.042 -3.348 -4.728 1.00 0.00 O ATOM 333 CB LYS A 27 3.380 -5.186 -6.912 1.00 0.00 C ATOM 334 CG LYS A 27 4.010 -6.546 -6.582 1.00 0.00 C ATOM 335 CD LYS A 27 4.949 -6.411 -5.376 1.00 0.00 C ATOM 336 CE LYS A 27 6.407 -6.557 -5.831 1.00 0.00 C ATOM 337 NZ LYS A 27 6.859 -7.870 -5.286 1.00 0.00 N ATOM 0 H LYS A 27 0.334 -5.188 -6.000 1.00 0.00 H new ATOM 0 HA LYS A 27 2.385 -5.502 -4.979 1.00 0.00 H new ATOM 0 HB2 LYS A 27 2.840 -5.245 -7.857 1.00 0.00 H new ATOM 0 HB3 LYS A 27 4.160 -4.434 -7.036 1.00 0.00 H new ATOM 0 HG2 LYS A 27 3.229 -7.275 -6.365 1.00 0.00 H new ATOM 0 HG3 LYS A 27 4.563 -6.918 -7.444 1.00 0.00 H new ATOM 0 HD2 LYS A 27 4.803 -5.443 -4.897 1.00 0.00 H new ATOM 0 HD3 LYS A 27 4.713 -7.173 -4.633 1.00 0.00 H new ATOM 0 HE2 LYS A 27 6.484 -6.535 -6.918 1.00 0.00 H new ATOM 0 HE3 LYS A 27 7.021 -5.741 -5.451 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 7.841 -7.788 -4.953 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 6.246 -8.146 -4.493 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 6.806 -8.592 -6.032 1.00 0.00 H new ATOM 351 N TRP A 28 2.037 -2.472 -4.971 1.00 0.00 N ATOM 352 CA TRP A 28 2.475 -1.204 -4.301 1.00 0.00 C ATOM 353 C TRP A 28 1.492 -0.822 -3.188 1.00 0.00 C ATOM 354 O TRP A 28 0.395 -1.345 -3.108 1.00 0.00 O ATOM 355 CB TRP A 28 2.554 -0.122 -5.400 1.00 0.00 C ATOM 356 CG TRP A 28 1.204 0.203 -5.978 1.00 0.00 C ATOM 357 CD1 TRP A 28 0.112 0.580 -5.271 1.00 0.00 C ATOM 358 CD2 TRP A 28 0.804 0.221 -7.380 1.00 0.00 C ATOM 359 NE1 TRP A 28 -0.934 0.806 -6.148 1.00 0.00 N ATOM 360 CE2 TRP A 28 -0.557 0.599 -7.457 1.00 0.00 C ATOM 361 CE3 TRP A 28 1.482 -0.061 -8.578 1.00 0.00 C ATOM 362 CZ2 TRP A 28 -1.221 0.696 -8.680 1.00 0.00 C ATOM 363 CZ3 TRP A 28 0.817 0.036 -9.811 1.00 0.00 C ATOM 364 CH2 TRP A 28 -0.532 0.413 -9.862 1.00 0.00 C ATOM 0 H TRP A 28 1.064 -2.492 -5.277 1.00 0.00 H new ATOM 0 HA TRP A 28 3.448 -1.319 -3.824 1.00 0.00 H new ATOM 0 HB2 TRP A 28 2.997 0.783 -4.984 1.00 0.00 H new ATOM 0 HB3 TRP A 28 3.215 -0.464 -6.196 1.00 0.00 H new ATOM 0 HD1 TRP A 28 0.065 0.687 -4.197 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -1.870 1.091 -5.861 1.00 0.00 H new ATOM 0 HE3 TRP A 28 2.521 -0.354 -8.550 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -2.260 0.988 -8.713 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 1.348 -0.181 -10.726 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -1.038 0.485 -10.813 1.00 0.00 H new ATOM 375 N CYS A 29 1.884 0.077 -2.320 1.00 0.00 N ATOM 376 CA CYS A 29 0.989 0.490 -1.197 1.00 0.00 C ATOM 377 C CYS A 29 -0.132 1.401 -1.710 1.00 0.00 C ATOM 378 O CYS A 29 0.076 2.225 -2.578 1.00 0.00 O ATOM 379 CB CYS A 29 1.897 1.238 -0.220 1.00 0.00 C ATOM 380 SG CYS A 29 1.334 0.944 1.473 1.00 0.00 S ATOM 0 H CYS A 29 2.790 0.545 -2.342 1.00 0.00 H new ATOM 0 HA CYS A 29 0.501 -0.363 -0.724 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.928 0.902 -0.335 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.883 2.306 -0.439 1.00 0.00 H new ATOM 385 N VAL A 30 -1.316 1.251 -1.173 1.00 0.00 N ATOM 386 CA VAL A 30 -2.474 2.095 -1.609 1.00 0.00 C ATOM 387 C VAL A 30 -3.152 2.714 -0.382 1.00 0.00 C ATOM 388 O VAL A 30 -2.872 2.339 0.740 1.00 0.00 O ATOM 389 CB VAL A 30 -3.442 1.141 -2.332 1.00 0.00 C ATOM 390 CG1 VAL A 30 -2.734 0.481 -3.516 1.00 0.00 C ATOM 391 CG2 VAL A 30 -3.937 0.055 -1.367 1.00 0.00 C ATOM 0 H VAL A 30 -1.534 0.573 -0.443 1.00 0.00 H new ATOM 0 HA VAL A 30 -2.162 2.911 -2.261 1.00 0.00 H new ATOM 0 HB VAL A 30 -4.295 1.717 -2.691 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -3.424 -0.193 -4.023 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -2.398 1.249 -4.213 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -1.874 -0.084 -3.157 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -4.621 -0.613 -1.891 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -3.086 -0.516 -0.994 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -4.456 0.521 -0.530 1.00 0.00 H new ATOM 401 N TYR A 31 -4.041 3.651 -0.582 1.00 0.00 N ATOM 402 CA TYR A 31 -4.729 4.281 0.584 1.00 0.00 C ATOM 403 C TYR A 31 -5.870 3.386 1.079 1.00 0.00 C ATOM 404 O TYR A 31 -6.783 3.066 0.342 1.00 0.00 O ATOM 405 CB TYR A 31 -5.273 5.617 0.062 1.00 0.00 C ATOM 406 CG TYR A 31 -5.672 6.505 1.224 1.00 0.00 C ATOM 407 CD1 TYR A 31 -4.954 6.462 2.428 1.00 0.00 C ATOM 408 CD2 TYR A 31 -6.759 7.377 1.093 1.00 0.00 C ATOM 409 CE1 TYR A 31 -5.324 7.286 3.495 1.00 0.00 C ATOM 410 CE2 TYR A 31 -7.126 8.205 2.161 1.00 0.00 C ATOM 411 CZ TYR A 31 -6.409 8.158 3.362 1.00 0.00 C ATOM 412 OH TYR A 31 -6.771 8.974 4.415 1.00 0.00 O ATOM 0 H TYR A 31 -4.320 4.006 -1.497 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.054 4.424 1.428 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -4.516 6.115 -0.544 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -6.133 5.441 -0.584 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.114 5.791 2.531 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -7.315 7.411 0.168 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -4.772 7.249 4.422 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -7.963 8.880 2.058 1.00 0.00 H new ATOM 0 HH TYR A 31 -7.544 9.518 4.156 1.00 0.00 H new ATOM 422 N ALA A 32 -5.821 2.987 2.325 1.00 0.00 N ATOM 423 CA ALA A 32 -6.899 2.116 2.881 1.00 0.00 C ATOM 424 C ALA A 32 -8.004 2.984 3.497 1.00 0.00 C ATOM 425 O ALA A 32 -8.185 3.021 4.701 1.00 0.00 O ATOM 426 CB ALA A 32 -6.211 1.260 3.949 1.00 0.00 C ATOM 0 H ALA A 32 -5.079 3.228 2.982 1.00 0.00 H new ATOM 0 HA ALA A 32 -7.372 1.497 2.119 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -6.941 0.591 4.405 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -5.418 0.671 3.488 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -5.784 1.908 4.715 1.00 0.00 H new