USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=8 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 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ -121:sc= 0 (180deg=-0.0921) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot -111:sc= -0.826 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 SER OG : rot 166:sc= 1.05 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 7.975 6.726 5.699 1.00 0.00 N ATOM 11 CA CYS A 2 6.601 6.477 5.160 1.00 0.00 C ATOM 12 C CYS A 2 6.678 6.051 3.688 1.00 0.00 C ATOM 13 O CYS A 2 7.508 6.532 2.939 1.00 0.00 O ATOM 14 CB CYS A 2 5.869 7.816 5.291 1.00 0.00 C ATOM 15 SG CYS A 2 5.228 7.993 6.975 1.00 0.00 S ATOM 0 HA CYS A 2 6.088 5.679 5.697 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.548 8.637 5.061 1.00 0.00 H new ATOM 0 HB3 CYS A 2 5.051 7.867 4.572 1.00 0.00 H new ATOM 20 N GLY A 3 5.820 5.150 3.272 1.00 0.00 N ATOM 21 CA GLY A 3 5.841 4.689 1.851 1.00 0.00 C ATOM 22 C GLY A 3 5.174 5.740 0.958 1.00 0.00 C ATOM 23 O GLY A 3 5.832 6.610 0.416 1.00 0.00 O ATOM 0 H GLY A 3 5.107 4.715 3.857 1.00 0.00 H new ATOM 0 HA2 GLY A 3 6.869 4.522 1.528 1.00 0.00 H new ATOM 0 HA3 GLY A 3 5.319 3.736 1.760 1.00 0.00 H new ATOM 27 N GLY A 4 3.875 5.665 0.801 1.00 0.00 N ATOM 28 CA GLY A 4 3.162 6.658 -0.059 1.00 0.00 C ATOM 29 C GLY A 4 1.931 6.008 -0.699 1.00 0.00 C ATOM 30 O GLY A 4 1.456 4.980 -0.252 1.00 0.00 O ATOM 0 H GLY A 4 3.278 4.959 1.232 1.00 0.00 H new ATOM 0 HA2 GLY A 4 2.860 7.518 0.538 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.833 7.028 -0.834 1.00 0.00 H new ATOM 34 N LEU A 5 1.412 6.604 -1.745 1.00 0.00 N ATOM 35 CA LEU A 5 0.207 6.033 -2.424 1.00 0.00 C ATOM 36 C LEU A 5 0.607 5.106 -3.585 1.00 0.00 C ATOM 37 O LEU A 5 -0.240 4.501 -4.218 1.00 0.00 O ATOM 38 CB LEU A 5 -0.564 7.244 -2.948 1.00 0.00 C ATOM 39 CG LEU A 5 -2.062 7.025 -2.727 1.00 0.00 C ATOM 40 CD1 LEU A 5 -2.691 8.314 -2.194 1.00 0.00 C ATOM 41 CD2 LEU A 5 -2.721 6.638 -4.054 1.00 0.00 C ATOM 0 H LEU A 5 1.772 7.464 -2.159 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.388 5.427 -1.741 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -0.237 8.148 -2.434 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.359 7.389 -4.009 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.212 6.224 -2.003 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -3.758 8.160 -2.036 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -2.220 8.585 -1.249 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -2.544 9.117 -2.917 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -3.788 6.482 -3.898 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -2.574 7.437 -4.780 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.271 5.719 -4.430 1.00 0.00 H new ATOM 53 N MET A 6 1.883 4.978 -3.863 1.00 0.00 N ATOM 54 CA MET A 6 2.333 4.079 -4.971 1.00 0.00 C ATOM 55 C MET A 6 3.729 3.523 -4.655 1.00 0.00 C ATOM 56 O MET A 6 4.543 3.325 -5.537 1.00 0.00 O ATOM 57 CB MET A 6 2.367 4.968 -6.219 1.00 0.00 C ATOM 58 CG MET A 6 1.355 4.451 -7.245 1.00 0.00 C ATOM 59 SD MET A 6 2.235 3.824 -8.698 1.00 0.00 S ATOM 60 CE MET A 6 1.224 4.650 -9.951 1.00 0.00 C ATOM 0 H MET A 6 2.634 5.459 -3.368 1.00 0.00 H new ATOM 0 HA MET A 6 1.673 3.222 -5.109 1.00 0.00 H new ATOM 0 HB2 MET A 6 2.134 5.998 -5.950 1.00 0.00 H new ATOM 0 HB3 MET A 6 3.368 4.970 -6.650 1.00 0.00 H new ATOM 0 HG2 MET A 6 0.747 3.660 -6.805 1.00 0.00 H new ATOM 0 HG3 MET A 6 0.675 5.251 -7.536 1.00 0.00 H new ATOM 0 HE1 MET A 6 1.597 4.398 -10.944 1.00 0.00 H new ATOM 0 HE2 MET A 6 0.189 4.321 -9.858 1.00 0.00 H new ATOM 0 HE3 MET A 6 1.276 5.729 -9.807 1.00 0.00 H new ATOM 70 N ALA A 7 4.006 3.273 -3.397 1.00 0.00 N ATOM 71 CA ALA A 7 5.348 2.735 -3.009 1.00 0.00 C ATOM 72 C ALA A 7 5.377 1.209 -3.149 1.00 0.00 C ATOM 73 O ALA A 7 4.826 0.494 -2.332 1.00 0.00 O ATOM 74 CB ALA A 7 5.532 3.146 -1.544 1.00 0.00 C ATOM 0 H ALA A 7 3.359 3.419 -2.622 1.00 0.00 H new ATOM 0 HA ALA A 7 6.144 3.122 -3.645 1.00 0.00 H new ATOM 0 HB1 ALA A 7 6.496 2.787 -1.184 1.00 0.00 H new ATOM 0 HB2 ALA A 7 5.496 4.232 -1.464 1.00 0.00 H new ATOM 0 HB3 ALA A 7 4.735 2.711 -0.941 1.00 0.00 H new ATOM 80 N GLY A 8 6.024 0.706 -4.177 1.00 0.00 N ATOM 81 CA GLY A 8 6.103 -0.774 -4.375 1.00 0.00 C ATOM 82 C GLY A 8 6.683 -1.427 -3.118 1.00 0.00 C ATOM 83 O GLY A 8 7.831 -1.214 -2.773 1.00 0.00 O ATOM 0 H GLY A 8 6.501 1.261 -4.888 1.00 0.00 H new ATOM 0 HA2 GLY A 8 5.112 -1.177 -4.583 1.00 0.00 H new ATOM 0 HA3 GLY A 8 6.728 -1.003 -5.238 1.00 0.00 H new ATOM 87 N CYS A 9 5.894 -2.209 -2.421 1.00 0.00 N ATOM 88 CA CYS A 9 6.395 -2.863 -1.172 1.00 0.00 C ATOM 89 C CYS A 9 6.683 -4.354 -1.401 1.00 0.00 C ATOM 90 O CYS A 9 7.623 -4.893 -0.851 1.00 0.00 O ATOM 91 CB CYS A 9 5.274 -2.668 -0.146 1.00 0.00 C ATOM 92 SG CYS A 9 3.803 -3.603 -0.637 1.00 0.00 S ATOM 0 H CYS A 9 4.926 -2.422 -2.663 1.00 0.00 H new ATOM 0 HA CYS A 9 7.336 -2.428 -0.836 1.00 0.00 H new ATOM 0 HB2 CYS A 9 5.611 -2.996 0.837 1.00 0.00 H new ATOM 0 HB3 CYS A 9 5.029 -1.609 -0.062 1.00 0.00 H new ATOM 97 N ASP A 10 5.885 -5.016 -2.208 1.00 0.00 N ATOM 98 CA ASP A 10 6.103 -6.474 -2.485 1.00 0.00 C ATOM 99 C ASP A 10 6.142 -7.277 -1.174 1.00 0.00 C ATOM 100 O ASP A 10 7.196 -7.659 -0.699 1.00 0.00 O ATOM 101 CB ASP A 10 7.452 -6.544 -3.214 1.00 0.00 C ATOM 102 CG ASP A 10 7.627 -7.926 -3.852 1.00 0.00 C ATOM 103 OD1 ASP A 10 6.992 -8.174 -4.863 1.00 0.00 O ATOM 104 OD2 ASP A 10 8.400 -8.707 -3.321 1.00 0.00 O ATOM 0 H ASP A 10 5.086 -4.605 -2.690 1.00 0.00 H new ATOM 0 HA ASP A 10 5.298 -6.903 -3.082 1.00 0.00 H new ATOM 0 HB2 ASP A 10 7.502 -5.771 -3.981 1.00 0.00 H new ATOM 0 HB3 ASP A 10 8.265 -6.351 -2.513 1.00 0.00 H new ATOM 109 N GLY A 11 4.998 -7.536 -0.589 1.00 0.00 N ATOM 110 CA GLY A 11 4.967 -8.311 0.687 1.00 0.00 C ATOM 111 C GLY A 11 3.617 -8.113 1.382 1.00 0.00 C ATOM 112 O GLY A 11 2.988 -7.079 1.254 1.00 0.00 O ATOM 0 H GLY A 11 4.086 -7.244 -0.941 1.00 0.00 H new ATOM 0 HA2 GLY A 11 5.130 -9.369 0.484 1.00 0.00 H new ATOM 0 HA3 GLY A 11 5.775 -7.984 1.342 1.00 0.00 H new ATOM 116 N LYS A 12 3.173 -9.097 2.126 1.00 0.00 N ATOM 117 CA LYS A 12 1.864 -8.970 2.844 1.00 0.00 C ATOM 118 C LYS A 12 2.048 -8.269 4.202 1.00 0.00 C ATOM 119 O LYS A 12 1.094 -8.049 4.924 1.00 0.00 O ATOM 120 CB LYS A 12 1.370 -10.411 3.034 1.00 0.00 C ATOM 121 CG LYS A 12 2.195 -11.117 4.118 1.00 0.00 C ATOM 122 CD LYS A 12 2.586 -12.518 3.640 1.00 0.00 C ATOM 123 CE LYS A 12 3.679 -13.087 4.552 1.00 0.00 C ATOM 124 NZ LYS A 12 4.956 -12.505 4.047 1.00 0.00 N ATOM 0 H LYS A 12 3.659 -9.982 2.268 1.00 0.00 H new ATOM 0 HA LYS A 12 1.150 -8.366 2.284 1.00 0.00 H new ATOM 0 HB2 LYS A 12 0.316 -10.408 3.313 1.00 0.00 H new ATOM 0 HB3 LYS A 12 1.449 -10.957 2.094 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.090 -10.536 4.343 1.00 0.00 H new ATOM 0 HG3 LYS A 12 1.618 -11.185 5.041 1.00 0.00 H new ATOM 0 HD2 LYS A 12 1.714 -13.172 3.648 1.00 0.00 H new ATOM 0 HD3 LYS A 12 2.943 -12.476 2.611 1.00 0.00 H new ATOM 0 HE2 LYS A 12 3.506 -12.812 5.592 1.00 0.00 H new ATOM 0 HE3 LYS A 12 3.699 -14.176 4.509 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 5.601 -13.272 3.768 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.760 -11.901 3.223 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 5.399 -11.936 4.797 1.00 0.00 H new ATOM 138 N SER A 13 3.265 -7.916 4.552 1.00 0.00 N ATOM 139 CA SER A 13 3.512 -7.229 5.857 1.00 0.00 C ATOM 140 C SER A 13 4.706 -6.271 5.722 1.00 0.00 C ATOM 141 O SER A 13 5.620 -6.280 6.526 1.00 0.00 O ATOM 142 CB SER A 13 3.819 -8.357 6.847 1.00 0.00 C ATOM 143 OG SER A 13 4.877 -9.162 6.338 1.00 0.00 O ATOM 0 H SER A 13 4.098 -8.076 3.986 1.00 0.00 H new ATOM 0 HA SER A 13 2.663 -6.630 6.186 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.099 -7.940 7.814 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.929 -8.966 7.008 1.00 0.00 H new ATOM 0 HG SER A 13 5.074 -9.882 6.972 1.00 0.00 H new ATOM 149 N THR A 14 4.694 -5.446 4.703 1.00 0.00 N ATOM 150 CA THR A 14 5.821 -4.479 4.490 1.00 0.00 C ATOM 151 C THR A 14 5.741 -3.317 5.497 1.00 0.00 C ATOM 152 O THR A 14 4.971 -3.352 6.440 1.00 0.00 O ATOM 153 CB THR A 14 5.635 -3.973 3.052 1.00 0.00 C ATOM 154 OG1 THR A 14 6.810 -3.288 2.639 1.00 0.00 O ATOM 155 CG2 THR A 14 4.434 -3.022 2.982 1.00 0.00 C ATOM 0 H THR A 14 3.950 -5.399 4.006 1.00 0.00 H new ATOM 0 HA THR A 14 6.796 -4.943 4.638 1.00 0.00 H new ATOM 0 HB THR A 14 5.454 -4.822 2.393 1.00 0.00 H new ATOM 0 HG1 THR A 14 6.617 -2.331 2.550 1.00 0.00 H new ATOM 0 HG21 THR A 14 4.309 -2.668 1.959 1.00 0.00 H new ATOM 0 HG22 THR A 14 3.533 -3.550 3.296 1.00 0.00 H new ATOM 0 HG23 THR A 14 4.604 -2.171 3.642 1.00 0.00 H new ATOM 163 N PHE A 15 6.532 -2.288 5.298 1.00 0.00 N ATOM 164 CA PHE A 15 6.507 -1.124 6.236 1.00 0.00 C ATOM 165 C PHE A 15 6.126 0.162 5.487 1.00 0.00 C ATOM 166 O PHE A 15 6.949 0.779 4.834 1.00 0.00 O ATOM 167 CB PHE A 15 7.932 -1.026 6.792 1.00 0.00 C ATOM 168 CG PHE A 15 7.948 -0.087 7.976 1.00 0.00 C ATOM 169 CD1 PHE A 15 7.604 -0.559 9.249 1.00 0.00 C ATOM 170 CD2 PHE A 15 8.305 1.256 7.801 1.00 0.00 C ATOM 171 CE1 PHE A 15 7.616 0.310 10.345 1.00 0.00 C ATOM 172 CE2 PHE A 15 8.317 2.126 8.898 1.00 0.00 C ATOM 173 CZ PHE A 15 7.972 1.653 10.171 1.00 0.00 C ATOM 0 H PHE A 15 7.193 -2.206 4.526 1.00 0.00 H new ATOM 0 HA PHE A 15 5.771 -1.253 7.029 1.00 0.00 H new ATOM 0 HB2 PHE A 15 8.285 -2.013 7.092 1.00 0.00 H new ATOM 0 HB3 PHE A 15 8.611 -0.666 6.019 1.00 0.00 H new ATOM 0 HD1 PHE A 15 7.329 -1.595 9.384 1.00 0.00 H new ATOM 0 HD2 PHE A 15 8.571 1.621 6.820 1.00 0.00 H new ATOM 0 HE1 PHE A 15 7.351 -0.055 11.326 1.00 0.00 H new ATOM 0 HE2 PHE A 15 8.592 3.162 8.763 1.00 0.00 H new ATOM 0 HZ PHE A 15 7.981 2.324 11.017 1.00 0.00 H new ATOM 183 N CYS A 16 4.886 0.570 5.586 1.00 0.00 N ATOM 184 CA CYS A 16 4.437 1.818 4.895 1.00 0.00 C ATOM 185 C CYS A 16 4.424 2.989 5.893 1.00 0.00 C ATOM 186 O CYS A 16 5.244 3.049 6.791 1.00 0.00 O ATOM 187 CB CYS A 16 3.023 1.499 4.390 1.00 0.00 C ATOM 188 SG CYS A 16 2.730 2.371 2.832 1.00 0.00 S ATOM 0 H CYS A 16 4.161 0.090 6.119 1.00 0.00 H new ATOM 0 HA CYS A 16 5.095 2.112 4.078 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.911 0.425 4.245 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.283 1.799 5.132 1.00 0.00 H new ATOM 193 N CYS A 17 3.509 3.920 5.749 1.00 0.00 N ATOM 194 CA CYS A 17 3.457 5.077 6.694 1.00 0.00 C ATOM 195 C CYS A 17 2.457 4.784 7.833 1.00 0.00 C ATOM 196 O CYS A 17 2.746 4.000 8.718 1.00 0.00 O ATOM 197 CB CYS A 17 3.018 6.269 5.833 1.00 0.00 C ATOM 198 SG CYS A 17 3.226 7.805 6.768 1.00 0.00 S ATOM 0 H CYS A 17 2.798 3.927 5.018 1.00 0.00 H new ATOM 0 HA CYS A 17 4.413 5.276 7.178 1.00 0.00 H new ATOM 0 HB2 CYS A 17 3.609 6.306 4.918 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.976 6.151 5.535 1.00 0.00 H new ATOM 203 N SER A 18 1.290 5.393 7.825 1.00 0.00 N ATOM 204 CA SER A 18 0.294 5.129 8.913 1.00 0.00 C ATOM 205 C SER A 18 -1.139 5.098 8.348 1.00 0.00 C ATOM 206 O SER A 18 -2.101 5.274 9.073 1.00 0.00 O ATOM 207 CB SER A 18 0.463 6.294 9.890 1.00 0.00 C ATOM 208 OG SER A 18 0.715 5.781 11.192 1.00 0.00 O ATOM 0 H SER A 18 0.987 6.059 7.114 1.00 0.00 H new ATOM 0 HA SER A 18 0.457 4.163 9.391 1.00 0.00 H new ATOM 0 HB2 SER A 18 1.287 6.934 9.573 1.00 0.00 H new ATOM 0 HB3 SER A 18 -0.435 6.911 9.897 1.00 0.00 H new ATOM 0 HG SER A 18 0.826 6.524 11.821 1.00 0.00 H new ATOM 214 N GLY A 19 -1.287 4.869 7.064 1.00 0.00 N ATOM 215 CA GLY A 19 -2.651 4.820 6.453 1.00 0.00 C ATOM 216 C GLY A 19 -2.537 4.373 4.993 1.00 0.00 C ATOM 217 O GLY A 19 -3.188 4.912 4.117 1.00 0.00 O ATOM 0 H GLY A 19 -0.518 4.714 6.412 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.286 4.129 7.008 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.122 5.801 6.509 1.00 0.00 H new ATOM 221 N TYR A 20 -1.706 3.394 4.727 1.00 0.00 N ATOM 222 CA TYR A 20 -1.530 2.902 3.329 1.00 0.00 C ATOM 223 C TYR A 20 -1.461 1.370 3.315 1.00 0.00 C ATOM 224 O TYR A 20 -0.832 0.763 4.162 1.00 0.00 O ATOM 225 CB TYR A 20 -0.196 3.494 2.864 1.00 0.00 C ATOM 226 CG TYR A 20 -0.332 4.984 2.655 1.00 0.00 C ATOM 227 CD1 TYR A 20 -0.887 5.479 1.470 1.00 0.00 C ATOM 228 CD2 TYR A 20 0.105 5.870 3.647 1.00 0.00 C ATOM 229 CE1 TYR A 20 -1.008 6.860 1.276 1.00 0.00 C ATOM 230 CE2 TYR A 20 -0.016 7.251 3.454 1.00 0.00 C ATOM 231 CZ TYR A 20 -0.572 7.746 2.268 1.00 0.00 C ATOM 232 OH TYR A 20 -0.689 9.108 2.077 1.00 0.00 O ATOM 0 H TYR A 20 -1.139 2.913 5.425 1.00 0.00 H new ATOM 0 HA TYR A 20 -2.357 3.195 2.682 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.578 3.292 3.605 1.00 0.00 H new ATOM 0 HB3 TYR A 20 0.119 3.016 1.936 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -1.222 4.795 0.704 1.00 0.00 H new ATOM 0 HD2 TYR A 20 0.535 5.488 4.561 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -1.437 7.242 0.361 1.00 0.00 H new ATOM 0 HE2 TYR A 20 0.319 7.935 4.220 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.340 9.580 2.862 1.00 0.00 H new ATOM 242 N ASN A 21 -2.096 0.742 2.358 1.00 0.00 N ATOM 243 CA ASN A 21 -2.066 -0.749 2.281 1.00 0.00 C ATOM 244 C ASN A 21 -1.475 -1.197 0.941 1.00 0.00 C ATOM 245 O ASN A 21 -1.544 -0.489 -0.042 1.00 0.00 O ATOM 246 CB ASN A 21 -3.527 -1.185 2.402 1.00 0.00 C ATOM 247 CG ASN A 21 -3.607 -2.477 3.218 1.00 0.00 C ATOM 248 OD1 ASN A 21 -3.667 -2.440 4.431 1.00 0.00 O ATOM 249 ND2 ASN A 21 -3.610 -3.628 2.600 1.00 0.00 N ATOM 0 H ASN A 21 -2.636 1.200 1.624 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.447 -1.191 3.062 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.113 -0.402 2.883 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -3.955 -1.341 1.412 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -3.663 -4.494 3.136 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.560 -3.660 1.582 1.00 0.00 H new ATOM 256 N CYS A 22 -0.890 -2.366 0.894 1.00 0.00 N ATOM 257 CA CYS A 22 -0.285 -2.847 -0.386 1.00 0.00 C ATOM 258 C CYS A 22 -1.316 -3.612 -1.222 1.00 0.00 C ATOM 259 O CYS A 22 -2.048 -4.443 -0.715 1.00 0.00 O ATOM 260 CB CYS A 22 0.860 -3.771 0.033 1.00 0.00 C ATOM 261 SG CYS A 22 2.312 -2.772 0.440 1.00 0.00 S ATOM 0 H CYS A 22 -0.805 -3.007 1.683 1.00 0.00 H new ATOM 0 HA CYS A 22 0.063 -2.020 -1.004 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.563 -4.370 0.894 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.096 -4.466 -0.773 1.00 0.00 H new ATOM 266 N SER A 23 -1.371 -3.333 -2.500 1.00 0.00 N ATOM 267 CA SER A 23 -2.347 -4.035 -3.387 1.00 0.00 C ATOM 268 C SER A 23 -1.700 -5.284 -4.003 1.00 0.00 C ATOM 269 O SER A 23 -0.514 -5.295 -4.270 1.00 0.00 O ATOM 270 CB SER A 23 -2.692 -3.020 -4.477 1.00 0.00 C ATOM 271 OG SER A 23 -4.037 -3.219 -4.896 1.00 0.00 O ATOM 0 H SER A 23 -0.780 -2.647 -2.968 1.00 0.00 H new ATOM 0 HA SER A 23 -3.232 -4.369 -2.845 1.00 0.00 H new ATOM 0 HB2 SER A 23 -2.563 -2.006 -4.099 1.00 0.00 H new ATOM 0 HB3 SER A 23 -2.015 -3.134 -5.323 1.00 0.00 H new ATOM 0 HG SER A 23 -4.334 -2.447 -5.421 1.00 0.00 H new ATOM 277 N PRO A 24 -2.506 -6.299 -4.208 1.00 0.00 N ATOM 278 CA PRO A 24 -2.001 -7.566 -4.800 1.00 0.00 C ATOM 279 C PRO A 24 -1.737 -7.400 -6.304 1.00 0.00 C ATOM 280 O PRO A 24 -0.807 -7.969 -6.843 1.00 0.00 O ATOM 281 CB PRO A 24 -3.139 -8.554 -4.555 1.00 0.00 C ATOM 282 CG PRO A 24 -4.370 -7.712 -4.435 1.00 0.00 C ATOM 283 CD PRO A 24 -3.944 -6.366 -3.908 1.00 0.00 C ATOM 0 HA PRO A 24 -1.056 -7.890 -4.365 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -3.227 -9.265 -5.376 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -2.969 -9.134 -3.648 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -4.860 -7.608 -5.403 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -5.090 -8.178 -3.762 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -4.490 -5.557 -4.394 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -4.132 -6.280 -2.838 1.00 0.00 H new ATOM 291 N THR A 25 -2.549 -6.625 -6.979 1.00 0.00 N ATOM 292 CA THR A 25 -2.355 -6.419 -8.448 1.00 0.00 C ATOM 293 C THR A 25 -1.386 -5.258 -8.702 1.00 0.00 C ATOM 294 O THR A 25 -0.585 -5.300 -9.617 1.00 0.00 O ATOM 295 CB THR A 25 -3.749 -6.090 -8.997 1.00 0.00 C ATOM 296 OG1 THR A 25 -4.682 -7.069 -8.552 1.00 0.00 O ATOM 297 CG2 THR A 25 -3.712 -6.078 -10.527 1.00 0.00 C ATOM 0 H THR A 25 -3.340 -6.124 -6.575 1.00 0.00 H new ATOM 0 HA THR A 25 -1.927 -7.297 -8.931 1.00 0.00 H new ATOM 0 HB THR A 25 -4.054 -5.108 -8.635 1.00 0.00 H new ATOM 0 HG1 THR A 25 -5.572 -6.856 -8.902 1.00 0.00 H new ATOM 0 HG21 THR A 25 -4.704 -5.844 -10.913 1.00 0.00 H new ATOM 0 HG22 THR A 25 -3.003 -5.324 -10.868 1.00 0.00 H new ATOM 0 HG23 THR A 25 -3.403 -7.058 -10.891 1.00 0.00 H new ATOM 305 N TRP A 26 -1.452 -4.227 -7.898 1.00 0.00 N ATOM 306 CA TRP A 26 -0.531 -3.058 -8.089 1.00 0.00 C ATOM 307 C TRP A 26 0.828 -3.340 -7.437 1.00 0.00 C ATOM 308 O TRP A 26 1.848 -2.849 -7.883 1.00 0.00 O ATOM 309 CB TRP A 26 -1.214 -1.872 -7.398 1.00 0.00 C ATOM 310 CG TRP A 26 -2.612 -1.689 -7.915 1.00 0.00 C ATOM 311 CD1 TRP A 26 -3.072 -2.132 -9.111 1.00 0.00 C ATOM 312 CD2 TRP A 26 -3.734 -1.020 -7.271 1.00 0.00 C ATOM 313 NE1 TRP A 26 -4.404 -1.782 -9.236 1.00 0.00 N ATOM 314 CE2 TRP A 26 -4.857 -1.093 -8.129 1.00 0.00 C ATOM 315 CE3 TRP A 26 -3.886 -0.363 -6.037 1.00 0.00 C ATOM 316 CZ2 TRP A 26 -6.085 -0.535 -7.776 1.00 0.00 C ATOM 317 CZ3 TRP A 26 -5.121 0.200 -5.677 1.00 0.00 C ATOM 318 CH2 TRP A 26 -6.219 0.114 -6.545 1.00 0.00 C ATOM 0 H TRP A 26 -2.102 -4.141 -7.117 1.00 0.00 H new ATOM 0 HA TRP A 26 -0.349 -2.859 -9.145 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -1.238 -2.037 -6.321 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -0.636 -0.964 -7.568 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -2.493 -2.670 -9.846 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -4.981 -2.006 -10.047 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -3.047 -0.291 -5.361 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -6.927 -0.604 -8.449 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -5.226 0.702 -4.726 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -7.167 0.548 -6.263 1.00 0.00 H new ATOM 329 N LYS A 27 0.838 -4.132 -6.388 1.00 0.00 N ATOM 330 CA LYS A 27 2.112 -4.482 -5.678 1.00 0.00 C ATOM 331 C LYS A 27 2.713 -3.276 -4.934 1.00 0.00 C ATOM 332 O LYS A 27 3.833 -3.342 -4.465 1.00 0.00 O ATOM 333 CB LYS A 27 3.070 -4.981 -6.768 1.00 0.00 C ATOM 334 CG LYS A 27 3.940 -6.113 -6.211 1.00 0.00 C ATOM 335 CD LYS A 27 3.088 -7.371 -6.024 1.00 0.00 C ATOM 336 CE LYS A 27 3.999 -8.571 -5.756 1.00 0.00 C ATOM 337 NZ LYS A 27 3.133 -9.770 -5.948 1.00 0.00 N ATOM 0 H LYS A 27 0.002 -4.558 -5.988 1.00 0.00 H new ATOM 0 HA LYS A 27 1.931 -5.237 -4.913 1.00 0.00 H new ATOM 0 HB2 LYS A 27 2.504 -5.335 -7.630 1.00 0.00 H new ATOM 0 HB3 LYS A 27 3.700 -4.162 -7.115 1.00 0.00 H new ATOM 0 HG2 LYS A 27 4.766 -6.319 -6.892 1.00 0.00 H new ATOM 0 HG3 LYS A 27 4.378 -5.814 -5.259 1.00 0.00 H new ATOM 0 HD2 LYS A 27 2.396 -7.234 -5.193 1.00 0.00 H new ATOM 0 HD3 LYS A 27 2.485 -7.550 -6.914 1.00 0.00 H new ATOM 0 HE2 LYS A 27 4.846 -8.583 -6.442 1.00 0.00 H new ATOM 0 HE3 LYS A 27 4.407 -8.538 -4.746 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 3.691 -10.632 -5.780 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 2.339 -9.736 -5.277 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 2.764 -9.780 -6.920 1.00 0.00 H new ATOM 351 N TRP A 28 1.988 -2.185 -4.798 1.00 0.00 N ATOM 352 CA TRP A 28 2.556 -1.016 -4.057 1.00 0.00 C ATOM 353 C TRP A 28 1.586 -0.525 -2.975 1.00 0.00 C ATOM 354 O TRP A 28 0.433 -0.916 -2.926 1.00 0.00 O ATOM 355 CB TRP A 28 2.856 0.072 -5.104 1.00 0.00 C ATOM 356 CG TRP A 28 1.626 0.514 -5.842 1.00 0.00 C ATOM 357 CD1 TRP A 28 0.489 0.985 -5.279 1.00 0.00 C ATOM 358 CD2 TRP A 28 1.416 0.564 -7.283 1.00 0.00 C ATOM 359 NE1 TRP A 28 -0.405 1.311 -6.284 1.00 0.00 N ATOM 360 CE2 TRP A 28 0.121 1.070 -7.535 1.00 0.00 C ATOM 361 CE3 TRP A 28 2.218 0.217 -8.385 1.00 0.00 C ATOM 362 CZ2 TRP A 28 -0.363 1.228 -8.834 1.00 0.00 C ATOM 363 CZ3 TRP A 28 1.734 0.374 -9.694 1.00 0.00 C ATOM 364 CH2 TRP A 28 0.448 0.880 -9.918 1.00 0.00 C ATOM 0 H TRP A 28 1.044 -2.058 -5.163 1.00 0.00 H new ATOM 0 HA TRP A 28 3.470 -1.291 -3.531 1.00 0.00 H new ATOM 0 HB2 TRP A 28 3.308 0.932 -4.610 1.00 0.00 H new ATOM 0 HB3 TRP A 28 3.588 -0.307 -5.818 1.00 0.00 H new ATOM 0 HD1 TRP A 28 0.309 1.089 -4.219 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -1.340 1.684 -6.119 1.00 0.00 H new ATOM 0 HE3 TRP A 28 3.212 -0.173 -8.224 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -1.357 1.616 -9.001 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 2.358 0.103 -10.533 1.00 0.00 H new ATOM 0 HH2 TRP A 28 0.083 1.001 -10.927 1.00 0.00 H new ATOM 375 N CYS A 29 2.066 0.315 -2.092 1.00 0.00 N ATOM 376 CA CYS A 29 1.215 0.833 -0.978 1.00 0.00 C ATOM 377 C CYS A 29 0.264 1.929 -1.472 1.00 0.00 C ATOM 378 O CYS A 29 0.676 2.874 -2.107 1.00 0.00 O ATOM 379 CB CYS A 29 2.215 1.411 0.027 1.00 0.00 C ATOM 380 SG CYS A 29 1.671 1.062 1.716 1.00 0.00 S ATOM 0 H CYS A 29 3.023 0.668 -2.096 1.00 0.00 H new ATOM 0 HA CYS A 29 0.586 0.054 -0.548 1.00 0.00 H new ATOM 0 HB2 CYS A 29 3.202 0.980 -0.142 1.00 0.00 H new ATOM 0 HB3 CYS A 29 2.308 2.487 -0.118 1.00 0.00 H new ATOM 385 N VAL A 30 -1.002 1.807 -1.160 1.00 0.00 N ATOM 386 CA VAL A 30 -2.005 2.839 -1.581 1.00 0.00 C ATOM 387 C VAL A 30 -2.834 3.269 -0.369 1.00 0.00 C ATOM 388 O VAL A 30 -2.770 2.656 0.676 1.00 0.00 O ATOM 389 CB VAL A 30 -2.907 2.159 -2.623 1.00 0.00 C ATOM 390 CG1 VAL A 30 -2.059 1.627 -3.776 1.00 0.00 C ATOM 391 CG2 VAL A 30 -3.678 0.997 -1.981 1.00 0.00 C ATOM 0 H VAL A 30 -1.389 1.029 -0.626 1.00 0.00 H new ATOM 0 HA VAL A 30 -1.525 3.726 -1.993 1.00 0.00 H new ATOM 0 HB VAL A 30 -3.617 2.894 -3.001 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -2.705 1.146 -4.511 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -1.526 2.453 -4.247 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -1.340 0.902 -3.395 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -4.313 0.524 -2.730 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -2.972 0.265 -1.589 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -4.297 1.376 -1.168 1.00 0.00 H new ATOM 401 N TYR A 31 -3.617 4.309 -0.501 1.00 0.00 N ATOM 402 CA TYR A 31 -4.461 4.768 0.652 1.00 0.00 C ATOM 403 C TYR A 31 -5.298 3.601 1.202 1.00 0.00 C ATOM 404 O TYR A 31 -5.584 2.645 0.503 1.00 0.00 O ATOM 405 CB TYR A 31 -5.375 5.872 0.092 1.00 0.00 C ATOM 406 CG TYR A 31 -6.086 5.385 -1.156 1.00 0.00 C ATOM 407 CD1 TYR A 31 -7.143 4.472 -1.055 1.00 0.00 C ATOM 408 CD2 TYR A 31 -5.677 5.844 -2.415 1.00 0.00 C ATOM 409 CE1 TYR A 31 -7.789 4.018 -2.210 1.00 0.00 C ATOM 410 CE2 TYR A 31 -6.324 5.389 -3.570 1.00 0.00 C ATOM 411 CZ TYR A 31 -7.379 4.475 -3.468 1.00 0.00 C ATOM 412 OH TYR A 31 -8.015 4.023 -4.608 1.00 0.00 O ATOM 0 H TYR A 31 -3.711 4.861 -1.353 1.00 0.00 H new ATOM 0 HA TYR A 31 -3.849 5.137 1.475 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -6.107 6.164 0.845 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -4.785 6.759 -0.140 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -7.460 4.118 -0.085 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -4.863 6.549 -2.494 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -8.605 3.314 -2.131 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -6.009 5.743 -4.540 1.00 0.00 H new ATOM 0 HH TYR A 31 -7.608 4.440 -5.396 1.00 0.00 H new ATOM 422 N ALA A 32 -5.685 3.672 2.450 1.00 0.00 N ATOM 423 CA ALA A 32 -6.498 2.571 3.051 1.00 0.00 C ATOM 424 C ALA A 32 -7.881 3.090 3.464 1.00 0.00 C ATOM 425 O ALA A 32 -7.997 4.031 4.229 1.00 0.00 O ATOM 426 CB ALA A 32 -5.698 2.113 4.275 1.00 0.00 C ATOM 0 H ALA A 32 -5.473 4.446 3.080 1.00 0.00 H new ATOM 0 HA ALA A 32 -6.671 1.754 2.350 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -6.229 1.303 4.775 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -4.716 1.762 3.957 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -5.579 2.948 4.965 1.00 0.00 H new