USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 193 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+ 150:sc= 0 (180deg=-0.0188) USER MOD Single : A 13 SER OG : rot -52:sc= 0.0449 USER MOD Single : A 14 THR OG1 : rot 120:sc= -0.795 USER MOD Single : A 17 CYS SG : rot 180:sc= 0 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 167:sc= 1.47 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0.00496 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 20 N GLY A 3 -1.780 6.384 3.632 1.00 0.00 N ATOM 21 CA GLY A 3 -2.144 4.937 3.635 1.00 0.00 C ATOM 22 C GLY A 3 -0.900 4.092 3.925 1.00 0.00 C ATOM 23 O GLY A 3 0.010 4.019 3.121 1.00 0.00 O ATOM 0 HA2 GLY A 3 -2.909 4.746 4.388 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -2.569 4.657 2.671 1.00 0.00 H new ATOM 27 N GLY A 4 -0.857 3.451 5.067 1.00 0.00 N ATOM 28 CA GLY A 4 0.324 2.606 5.412 1.00 0.00 C ATOM 29 C GLY A 4 -0.109 1.445 6.315 1.00 0.00 C ATOM 30 O GLY A 4 -1.043 1.561 7.086 1.00 0.00 O ATOM 0 H GLY A 4 -1.591 3.478 5.775 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.783 2.219 4.502 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.078 3.209 5.917 1.00 0.00 H new ATOM 34 N LEU A 5 0.579 0.328 6.225 1.00 0.00 N ATOM 35 CA LEU A 5 0.246 -0.867 7.071 1.00 0.00 C ATOM 36 C LEU A 5 -1.209 -1.322 6.860 1.00 0.00 C ATOM 37 O LEU A 5 -2.100 -0.956 7.606 1.00 0.00 O ATOM 38 CB LEU A 5 0.476 -0.421 8.524 1.00 0.00 C ATOM 39 CG LEU A 5 1.859 -0.880 9.005 1.00 0.00 C ATOM 40 CD1 LEU A 5 1.959 -2.407 8.921 1.00 0.00 C ATOM 41 CD2 LEU A 5 2.947 -0.249 8.132 1.00 0.00 C ATOM 0 H LEU A 5 1.368 0.192 5.593 1.00 0.00 H new ATOM 0 HA LEU A 5 0.867 -1.722 6.806 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.399 0.664 8.596 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.298 -0.839 9.168 1.00 0.00 H new ATOM 0 HG LEU A 5 1.997 -0.566 10.040 1.00 0.00 H new ATOM 0 HD11 LEU A 5 2.943 -2.727 9.264 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.192 -2.857 9.551 1.00 0.00 H new ATOM 0 HD13 LEU A 5 1.814 -2.725 7.889 1.00 0.00 H new ATOM 0 HD21 LEU A 5 3.927 -0.578 8.478 1.00 0.00 H new ATOM 0 HD22 LEU A 5 2.806 -0.556 7.096 1.00 0.00 H new ATOM 0 HD23 LEU A 5 2.884 0.837 8.200 1.00 0.00 H new ATOM 53 N MET A 6 -1.443 -2.127 5.847 1.00 0.00 N ATOM 54 CA MET A 6 -2.824 -2.641 5.558 1.00 0.00 C ATOM 55 C MET A 6 -3.812 -1.482 5.361 1.00 0.00 C ATOM 56 O MET A 6 -4.960 -1.557 5.758 1.00 0.00 O ATOM 57 CB MET A 6 -3.208 -3.490 6.775 1.00 0.00 C ATOM 58 CG MET A 6 -4.077 -4.663 6.318 1.00 0.00 C ATOM 59 SD MET A 6 -4.708 -5.553 7.763 1.00 0.00 S ATOM 60 CE MET A 6 -4.333 -7.224 7.178 1.00 0.00 C ATOM 0 H MET A 6 -0.726 -2.454 5.200 1.00 0.00 H new ATOM 0 HA MET A 6 -2.852 -3.224 4.637 1.00 0.00 H new ATOM 0 HB2 MET A 6 -2.311 -3.859 7.273 1.00 0.00 H new ATOM 0 HB3 MET A 6 -3.749 -2.883 7.501 1.00 0.00 H new ATOM 0 HG2 MET A 6 -4.907 -4.299 5.712 1.00 0.00 H new ATOM 0 HG3 MET A 6 -3.495 -5.337 5.690 1.00 0.00 H new ATOM 0 HE1 MET A 6 -4.645 -7.951 7.928 1.00 0.00 H new ATOM 0 HE2 MET A 6 -4.867 -7.412 6.247 1.00 0.00 H new ATOM 0 HE3 MET A 6 -3.261 -7.317 7.006 1.00 0.00 H new ATOM 70 N ALA A 7 -3.371 -0.417 4.743 1.00 0.00 N ATOM 71 CA ALA A 7 -4.278 0.750 4.507 1.00 0.00 C ATOM 72 C ALA A 7 -4.995 0.596 3.160 1.00 0.00 C ATOM 73 O ALA A 7 -4.425 0.841 2.115 1.00 0.00 O ATOM 74 CB ALA A 7 -3.357 1.972 4.494 1.00 0.00 C ATOM 0 H ALA A 7 -2.421 -0.303 4.390 1.00 0.00 H new ATOM 0 HA ALA A 7 -5.052 0.835 5.269 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.949 2.872 4.325 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -2.843 2.050 5.452 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -2.623 1.866 3.695 1.00 0.00 H new ATOM 80 N GLY A 8 -6.239 0.184 3.182 1.00 0.00 N ATOM 81 CA GLY A 8 -7.006 -0.003 1.911 1.00 0.00 C ATOM 82 C GLY A 8 -6.981 1.285 1.079 1.00 0.00 C ATOM 83 O GLY A 8 -7.593 2.273 1.436 1.00 0.00 O ATOM 0 H GLY A 8 -6.760 -0.032 4.032 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -6.576 -0.823 1.336 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -8.036 -0.278 2.137 1.00 0.00 H new ATOM 87 N CYS A 9 -6.285 1.275 -0.033 1.00 0.00 N ATOM 88 CA CYS A 9 -6.224 2.494 -0.898 1.00 0.00 C ATOM 89 C CYS A 9 -7.085 2.299 -2.154 1.00 0.00 C ATOM 90 O CYS A 9 -7.782 3.203 -2.572 1.00 0.00 O ATOM 91 CB CYS A 9 -4.741 2.684 -1.254 1.00 0.00 C ATOM 92 SG CYS A 9 -4.071 1.195 -2.042 1.00 0.00 S ATOM 0 H CYS A 9 -5.756 0.474 -0.378 1.00 0.00 H new ATOM 0 HA CYS A 9 -6.615 3.375 -0.390 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.630 3.537 -1.924 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -4.172 2.911 -0.352 1.00 0.00 H new ATOM 97 N ASP A 10 -7.051 1.121 -2.739 1.00 0.00 N ATOM 98 CA ASP A 10 -7.871 0.828 -3.964 1.00 0.00 C ATOM 99 C ASP A 10 -7.597 1.852 -5.078 1.00 0.00 C ATOM 100 O ASP A 10 -8.184 2.919 -5.116 1.00 0.00 O ATOM 101 CB ASP A 10 -9.334 0.895 -3.495 1.00 0.00 C ATOM 102 CG ASP A 10 -10.277 0.663 -4.681 1.00 0.00 C ATOM 103 OD1 ASP A 10 -10.537 -0.488 -4.991 1.00 0.00 O ATOM 104 OD2 ASP A 10 -10.729 1.642 -5.254 1.00 0.00 O ATOM 0 H ASP A 10 -6.482 0.339 -2.415 1.00 0.00 H new ATOM 0 HA ASP A 10 -7.626 -0.145 -4.390 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -9.512 0.144 -2.726 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -9.536 1.867 -3.044 1.00 0.00 H new ATOM 109 N GLY A 11 -6.713 1.528 -5.989 1.00 0.00 N ATOM 110 CA GLY A 11 -6.401 2.466 -7.102 1.00 0.00 C ATOM 111 C GLY A 11 -4.946 2.285 -7.533 1.00 0.00 C ATOM 112 O GLY A 11 -4.033 2.476 -6.752 1.00 0.00 O ATOM 0 H GLY A 11 -6.194 0.650 -6.006 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.066 2.280 -7.945 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.571 3.494 -6.783 1.00 0.00 H new ATOM 116 N LYS A 12 -4.725 1.930 -8.777 1.00 0.00 N ATOM 117 CA LYS A 12 -3.322 1.750 -9.276 1.00 0.00 C ATOM 118 C LYS A 12 -2.559 3.086 -9.213 1.00 0.00 C ATOM 119 O LYS A 12 -1.343 3.116 -9.254 1.00 0.00 O ATOM 120 CB LYS A 12 -3.462 1.270 -10.728 1.00 0.00 C ATOM 121 CG LYS A 12 -4.158 2.341 -11.579 1.00 0.00 C ATOM 122 CD LYS A 12 -5.382 1.733 -12.269 1.00 0.00 C ATOM 123 CE LYS A 12 -6.271 2.853 -12.823 1.00 0.00 C ATOM 124 NZ LYS A 12 -7.132 3.275 -11.679 1.00 0.00 N ATOM 0 H LYS A 12 -5.455 1.757 -9.469 1.00 0.00 H new ATOM 0 HA LYS A 12 -2.761 1.037 -8.672 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -2.478 1.050 -11.142 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.035 0.343 -10.758 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -4.461 3.179 -10.951 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -3.466 2.735 -12.324 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.066 1.073 -13.077 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -5.945 1.124 -11.562 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.671 3.685 -13.192 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -6.874 2.499 -13.659 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -7.372 4.282 -11.778 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -8.005 2.710 -11.675 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.620 3.128 -10.786 1.00 0.00 H new ATOM 138 N SER A 13 -3.269 4.187 -9.101 1.00 0.00 N ATOM 139 CA SER A 13 -2.599 5.519 -9.020 1.00 0.00 C ATOM 140 C SER A 13 -2.911 6.184 -7.669 1.00 0.00 C ATOM 141 O SER A 13 -2.978 7.395 -7.565 1.00 0.00 O ATOM 142 CB SER A 13 -3.188 6.331 -10.177 1.00 0.00 C ATOM 143 OG SER A 13 -2.339 7.436 -10.458 1.00 0.00 O ATOM 0 H SER A 13 -4.288 4.216 -9.062 1.00 0.00 H new ATOM 0 HA SER A 13 -1.514 5.445 -9.092 1.00 0.00 H new ATOM 0 HB2 SER A 13 -3.290 5.703 -11.062 1.00 0.00 H new ATOM 0 HB3 SER A 13 -4.187 6.682 -9.918 1.00 0.00 H new ATOM 0 HG SER A 13 -2.162 7.931 -9.631 1.00 0.00 H new ATOM 149 N THR A 14 -3.097 5.399 -6.631 1.00 0.00 N ATOM 150 CA THR A 14 -3.399 5.984 -5.285 1.00 0.00 C ATOM 151 C THR A 14 -2.105 6.496 -4.632 1.00 0.00 C ATOM 152 O THR A 14 -1.016 6.080 -4.983 1.00 0.00 O ATOM 153 CB THR A 14 -4.011 4.837 -4.463 1.00 0.00 C ATOM 154 OG1 THR A 14 -4.585 5.363 -3.271 1.00 0.00 O ATOM 155 CG2 THR A 14 -2.931 3.810 -4.104 1.00 0.00 C ATOM 0 H THR A 14 -3.053 4.380 -6.659 1.00 0.00 H new ATOM 0 HA THR A 14 -4.081 6.832 -5.349 1.00 0.00 H new ATOM 0 HB THR A 14 -4.783 4.346 -5.056 1.00 0.00 H new ATOM 0 HG1 THR A 14 -5.544 5.160 -3.252 1.00 0.00 H new ATOM 0 HG21 THR A 14 -3.376 3.003 -3.522 1.00 0.00 H new ATOM 0 HG22 THR A 14 -2.498 3.403 -5.018 1.00 0.00 H new ATOM 0 HG23 THR A 14 -2.150 4.293 -3.516 1.00 0.00 H new ATOM 163 N PHE A 15 -2.219 7.394 -3.684 1.00 0.00 N ATOM 164 CA PHE A 15 -0.998 7.932 -3.009 1.00 0.00 C ATOM 165 C PHE A 15 -0.983 7.520 -1.531 1.00 0.00 C ATOM 166 O PHE A 15 -1.805 7.958 -0.747 1.00 0.00 O ATOM 167 CB PHE A 15 -1.099 9.456 -3.147 1.00 0.00 C ATOM 168 CG PHE A 15 -0.058 9.947 -4.128 1.00 0.00 C ATOM 169 CD1 PHE A 15 1.264 10.144 -3.706 1.00 0.00 C ATOM 170 CD2 PHE A 15 -0.413 10.207 -5.457 1.00 0.00 C ATOM 171 CE1 PHE A 15 2.229 10.598 -4.613 1.00 0.00 C ATOM 172 CE2 PHE A 15 0.551 10.661 -6.364 1.00 0.00 C ATOM 173 CZ PHE A 15 1.872 10.857 -5.943 1.00 0.00 C ATOM 0 H PHE A 15 -3.103 7.777 -3.349 1.00 0.00 H new ATOM 0 HA PHE A 15 -0.080 7.547 -3.453 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -2.096 9.735 -3.489 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -0.951 9.930 -2.177 1.00 0.00 H new ATOM 0 HD1 PHE A 15 1.538 9.945 -2.680 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -1.432 10.057 -5.783 1.00 0.00 H new ATOM 0 HE1 PHE A 15 3.248 10.748 -4.288 1.00 0.00 H new ATOM 0 HE2 PHE A 15 0.276 10.860 -7.389 1.00 0.00 H new ATOM 0 HZ PHE A 15 2.616 11.208 -6.643 1.00 0.00 H new ATOM 183 N CYS A 16 -0.050 6.682 -1.147 1.00 0.00 N ATOM 184 CA CYS A 16 0.030 6.238 0.281 1.00 0.00 C ATOM 185 C CYS A 16 0.743 7.305 1.127 1.00 0.00 C ATOM 186 O CYS A 16 0.916 8.431 0.697 1.00 0.00 O ATOM 187 CB CYS A 16 0.833 4.932 0.246 1.00 0.00 C ATOM 188 SG CYS A 16 -0.224 3.598 -0.378 1.00 0.00 S ATOM 0 H CYS A 16 0.661 6.286 -1.762 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.953 6.092 0.729 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.709 5.047 -0.393 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.196 4.688 1.244 1.00 0.00 H new ATOM 193 N CYS A 17 1.152 6.968 2.327 1.00 0.00 N ATOM 194 CA CYS A 17 1.844 7.975 3.191 1.00 0.00 C ATOM 195 C CYS A 17 3.316 8.114 2.772 1.00 0.00 C ATOM 196 O CYS A 17 3.688 9.059 2.104 1.00 0.00 O ATOM 197 CB CYS A 17 1.715 7.432 4.621 1.00 0.00 C ATOM 198 SG CYS A 17 2.109 8.744 5.804 1.00 0.00 S ATOM 0 H CYS A 17 1.037 6.044 2.743 1.00 0.00 H new ATOM 0 HA CYS A 17 1.407 8.970 3.104 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.703 7.066 4.792 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.388 6.586 4.762 1.00 0.00 H new ATOM 0 HG CYS A 17 1.997 8.284 7.015 1.00 0.00 H new ATOM 203 N SER A 18 4.149 7.180 3.155 1.00 0.00 N ATOM 204 CA SER A 18 5.593 7.244 2.782 1.00 0.00 C ATOM 205 C SER A 18 6.260 5.895 3.067 1.00 0.00 C ATOM 206 O SER A 18 6.228 5.401 4.179 1.00 0.00 O ATOM 207 CB SER A 18 6.193 8.340 3.666 1.00 0.00 C ATOM 208 OG SER A 18 6.706 9.380 2.843 1.00 0.00 O ATOM 0 H SER A 18 3.887 6.369 3.715 1.00 0.00 H new ATOM 0 HA SER A 18 5.739 7.461 1.724 1.00 0.00 H new ATOM 0 HB2 SER A 18 5.433 8.736 4.340 1.00 0.00 H new ATOM 0 HB3 SER A 18 6.988 7.927 4.288 1.00 0.00 H new ATOM 0 HG SER A 18 7.089 10.084 3.407 1.00 0.00 H new ATOM 214 N GLY A 19 6.857 5.294 2.070 1.00 0.00 N ATOM 215 CA GLY A 19 7.522 3.975 2.277 1.00 0.00 C ATOM 216 C GLY A 19 6.470 2.858 2.327 1.00 0.00 C ATOM 217 O GLY A 19 6.661 1.852 2.982 1.00 0.00 O ATOM 0 H GLY A 19 6.912 5.662 1.120 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.229 3.784 1.469 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.094 3.989 3.205 1.00 0.00 H new ATOM 221 N TYR A 20 5.364 3.025 1.636 1.00 0.00 N ATOM 222 CA TYR A 20 4.304 1.968 1.640 1.00 0.00 C ATOM 223 C TYR A 20 3.941 1.576 0.202 1.00 0.00 C ATOM 224 O TYR A 20 4.038 2.373 -0.711 1.00 0.00 O ATOM 225 CB TYR A 20 3.097 2.601 2.342 1.00 0.00 C ATOM 226 CG TYR A 20 3.409 2.833 3.804 1.00 0.00 C ATOM 227 CD1 TYR A 20 3.944 1.800 4.583 1.00 0.00 C ATOM 228 CD2 TYR A 20 3.157 4.081 4.381 1.00 0.00 C ATOM 229 CE1 TYR A 20 4.229 2.015 5.934 1.00 0.00 C ATOM 230 CE2 TYR A 20 3.442 4.299 5.734 1.00 0.00 C ATOM 231 CZ TYR A 20 3.978 3.266 6.511 1.00 0.00 C ATOM 232 OH TYR A 20 4.257 3.479 7.846 1.00 0.00 O ATOM 0 H TYR A 20 5.152 3.847 1.071 1.00 0.00 H new ATOM 0 HA TYR A 20 4.636 1.061 2.146 1.00 0.00 H new ATOM 0 HB2 TYR A 20 2.842 3.546 1.862 1.00 0.00 H new ATOM 0 HB3 TYR A 20 2.228 1.950 2.246 1.00 0.00 H new ATOM 0 HD1 TYR A 20 4.137 0.835 4.139 1.00 0.00 H new ATOM 0 HD2 TYR A 20 2.742 4.878 3.782 1.00 0.00 H new ATOM 0 HE1 TYR A 20 4.643 1.217 6.533 1.00 0.00 H new ATOM 0 HE2 TYR A 20 3.248 5.264 6.178 1.00 0.00 H new ATOM 0 HH TYR A 20 4.025 4.401 8.086 1.00 0.00 H new ATOM 242 N ASN A 21 3.525 0.349 -0.001 1.00 0.00 N ATOM 243 CA ASN A 21 3.154 -0.105 -1.377 1.00 0.00 C ATOM 244 C ASN A 21 1.738 -0.692 -1.380 1.00 0.00 C ATOM 245 O ASN A 21 1.403 -1.529 -0.563 1.00 0.00 O ATOM 246 CB ASN A 21 4.183 -1.186 -1.725 1.00 0.00 C ATOM 247 CG ASN A 21 4.554 -1.084 -3.206 1.00 0.00 C ATOM 248 OD1 ASN A 21 5.508 -0.418 -3.561 1.00 0.00 O ATOM 249 ND2 ASN A 21 3.840 -1.723 -4.093 1.00 0.00 N ATOM 0 H ASN A 21 3.427 -0.358 0.728 1.00 0.00 H new ATOM 0 HA ASN A 21 3.158 0.713 -2.097 1.00 0.00 H new ATOM 0 HB2 ASN A 21 5.073 -1.067 -1.108 1.00 0.00 H new ATOM 0 HB3 ASN A 21 3.775 -2.173 -1.509 1.00 0.00 H new ATOM 0 HD21 ASN A 21 4.083 -1.663 -5.082 1.00 0.00 H new ATOM 0 HD22 ASN A 21 3.040 -2.282 -3.797 1.00 0.00 H new ATOM 256 N CYS A 22 0.904 -0.260 -2.298 1.00 0.00 N ATOM 257 CA CYS A 22 -0.491 -0.797 -2.356 1.00 0.00 C ATOM 258 C CYS A 22 -0.530 -2.073 -3.205 1.00 0.00 C ATOM 259 O CYS A 22 -0.035 -2.103 -4.317 1.00 0.00 O ATOM 260 CB CYS A 22 -1.333 0.306 -3.007 1.00 0.00 C ATOM 261 SG CYS A 22 -2.082 1.332 -1.715 1.00 0.00 S ATOM 0 H CYS A 22 1.130 0.439 -3.006 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.868 -1.056 -1.367 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.709 0.919 -3.658 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.109 -0.135 -3.632 1.00 0.00 H new ATOM 266 N SER A 23 -1.115 -3.125 -2.687 1.00 0.00 N ATOM 267 CA SER A 23 -1.189 -4.400 -3.463 1.00 0.00 C ATOM 268 C SER A 23 -2.482 -4.445 -4.288 1.00 0.00 C ATOM 269 O SER A 23 -3.507 -3.958 -3.853 1.00 0.00 O ATOM 270 CB SER A 23 -1.182 -5.515 -2.414 1.00 0.00 C ATOM 271 OG SER A 23 0.086 -6.159 -2.425 1.00 0.00 O ATOM 0 H SER A 23 -1.544 -3.155 -1.762 1.00 0.00 H new ATOM 0 HA SER A 23 -0.360 -4.500 -4.164 1.00 0.00 H new ATOM 0 HB2 SER A 23 -1.385 -5.102 -1.426 1.00 0.00 H new ATOM 0 HB3 SER A 23 -1.971 -6.236 -2.627 1.00 0.00 H new ATOM 0 HG SER A 23 0.175 -6.720 -1.626 1.00 0.00 H new ATOM 277 N PRO A 24 -2.390 -5.027 -5.460 1.00 0.00 N ATOM 278 CA PRO A 24 -3.572 -5.133 -6.354 1.00 0.00 C ATOM 279 C PRO A 24 -4.564 -6.188 -5.838 1.00 0.00 C ATOM 280 O PRO A 24 -5.763 -5.986 -5.865 1.00 0.00 O ATOM 281 CB PRO A 24 -2.971 -5.557 -7.693 1.00 0.00 C ATOM 282 CG PRO A 24 -1.685 -6.239 -7.346 1.00 0.00 C ATOM 283 CD PRO A 24 -1.190 -5.631 -6.059 1.00 0.00 C ATOM 0 HA PRO A 24 -4.138 -4.204 -6.417 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -3.641 -6.229 -8.230 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -2.799 -4.695 -8.338 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -1.838 -7.312 -7.231 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -0.952 -6.105 -8.141 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -0.755 -6.385 -5.404 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -0.418 -4.884 -6.243 1.00 0.00 H new ATOM 291 N THR A 25 -4.069 -7.307 -5.374 1.00 0.00 N ATOM 292 CA THR A 25 -4.975 -8.385 -4.860 1.00 0.00 C ATOM 293 C THR A 25 -5.499 -8.033 -3.462 1.00 0.00 C ATOM 294 O THR A 25 -6.619 -8.356 -3.115 1.00 0.00 O ATOM 295 CB THR A 25 -4.107 -9.652 -4.806 1.00 0.00 C ATOM 296 OG1 THR A 25 -3.324 -9.746 -5.990 1.00 0.00 O ATOM 297 CG2 THR A 25 -5.002 -10.888 -4.689 1.00 0.00 C ATOM 0 H THR A 25 -3.073 -7.524 -5.328 1.00 0.00 H new ATOM 0 HA THR A 25 -5.849 -8.516 -5.498 1.00 0.00 H new ATOM 0 HB THR A 25 -3.450 -9.598 -3.938 1.00 0.00 H new ATOM 0 HG1 THR A 25 -2.770 -10.554 -5.953 1.00 0.00 H new ATOM 0 HG21 THR A 25 -4.382 -11.784 -4.651 1.00 0.00 H new ATOM 0 HG22 THR A 25 -5.598 -10.821 -3.779 1.00 0.00 H new ATOM 0 HG23 THR A 25 -5.664 -10.941 -5.553 1.00 0.00 H new ATOM 305 N TRP A 26 -4.699 -7.378 -2.660 1.00 0.00 N ATOM 306 CA TRP A 26 -5.148 -7.007 -1.279 1.00 0.00 C ATOM 307 C TRP A 26 -5.837 -5.634 -1.283 1.00 0.00 C ATOM 308 O TRP A 26 -6.695 -5.365 -0.464 1.00 0.00 O ATOM 309 CB TRP A 26 -3.871 -6.955 -0.434 1.00 0.00 C ATOM 310 CG TRP A 26 -3.161 -8.278 -0.468 1.00 0.00 C ATOM 311 CD1 TRP A 26 -3.743 -9.475 -0.720 1.00 0.00 C ATOM 312 CD2 TRP A 26 -1.748 -8.550 -0.245 1.00 0.00 C ATOM 313 NE1 TRP A 26 -2.775 -10.460 -0.670 1.00 0.00 N ATOM 314 CE2 TRP A 26 -1.530 -9.942 -0.380 1.00 0.00 C ATOM 315 CE3 TRP A 26 -0.645 -7.733 0.057 1.00 0.00 C ATOM 316 CZ2 TRP A 26 -0.262 -10.501 -0.220 1.00 0.00 C ATOM 317 CZ3 TRP A 26 0.633 -8.292 0.218 1.00 0.00 C ATOM 318 CH2 TRP A 26 0.823 -9.674 0.080 1.00 0.00 C ATOM 0 H TRP A 26 -3.753 -7.083 -2.900 1.00 0.00 H new ATOM 0 HA TRP A 26 -5.869 -7.724 -0.886 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -3.212 -6.172 -0.809 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -4.120 -6.696 0.595 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -4.791 -9.633 -0.926 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -2.959 -11.451 -0.828 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -0.781 -6.667 0.166 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -0.120 -11.566 -0.327 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 1.473 -7.654 0.449 1.00 0.00 H new ATOM 0 HH2 TRP A 26 1.808 -10.099 0.206 1.00 0.00 H new ATOM 329 N LYS A 27 -5.460 -4.774 -2.202 1.00 0.00 N ATOM 330 CA LYS A 27 -6.070 -3.405 -2.301 1.00 0.00 C ATOM 331 C LYS A 27 -5.650 -2.495 -1.131 1.00 0.00 C ATOM 332 O LYS A 27 -6.186 -1.413 -0.976 1.00 0.00 O ATOM 333 CB LYS A 27 -7.590 -3.622 -2.299 1.00 0.00 C ATOM 334 CG LYS A 27 -8.261 -2.544 -3.153 1.00 0.00 C ATOM 335 CD LYS A 27 -8.252 -2.974 -4.623 1.00 0.00 C ATOM 336 CE LYS A 27 -9.567 -3.686 -4.957 1.00 0.00 C ATOM 337 NZ LYS A 27 -9.360 -4.269 -6.314 1.00 0.00 N ATOM 0 H LYS A 27 -4.742 -4.966 -2.901 1.00 0.00 H new ATOM 0 HA LYS A 27 -5.730 -2.900 -3.205 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -7.827 -4.611 -2.691 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -7.972 -3.583 -1.279 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -9.285 -2.385 -2.817 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -7.736 -1.596 -3.038 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -8.124 -2.104 -5.266 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -7.409 -3.638 -4.813 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -9.792 -4.462 -4.225 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -10.405 -2.989 -4.951 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -10.220 -4.773 -6.610 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -9.155 -3.507 -6.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -8.561 -4.934 -6.288 1.00 0.00 H new ATOM 351 N TRP A 28 -4.690 -2.894 -0.321 1.00 0.00 N ATOM 352 CA TRP A 28 -4.258 -2.003 0.805 1.00 0.00 C ATOM 353 C TRP A 28 -2.768 -1.657 0.686 1.00 0.00 C ATOM 354 O TRP A 28 -2.040 -2.259 -0.080 1.00 0.00 O ATOM 355 CB TRP A 28 -4.564 -2.760 2.115 1.00 0.00 C ATOM 356 CG TRP A 28 -3.776 -4.037 2.236 1.00 0.00 C ATOM 357 CD1 TRP A 28 -2.436 -4.163 2.079 1.00 0.00 C ATOM 358 CD2 TRP A 28 -4.268 -5.366 2.575 1.00 0.00 C ATOM 359 NE1 TRP A 28 -2.082 -5.484 2.283 1.00 0.00 N ATOM 360 CE2 TRP A 28 -3.175 -6.264 2.593 1.00 0.00 C ATOM 361 CE3 TRP A 28 -5.548 -5.876 2.859 1.00 0.00 C ATOM 362 CZ2 TRP A 28 -3.344 -7.619 2.884 1.00 0.00 C ATOM 363 CZ3 TRP A 28 -5.722 -7.237 3.153 1.00 0.00 C ATOM 364 CH2 TRP A 28 -4.622 -8.107 3.166 1.00 0.00 C ATOM 0 H TRP A 28 -4.196 -3.784 -0.391 1.00 0.00 H new ATOM 0 HA TRP A 28 -4.794 -1.054 0.783 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -4.340 -2.116 2.965 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -5.629 -2.988 2.160 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -1.755 -3.361 1.834 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -1.128 -5.838 2.213 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -6.402 -5.216 2.851 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -2.493 -8.284 2.891 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -6.709 -7.617 3.371 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -4.763 -9.153 3.394 1.00 0.00 H new ATOM 375 N CYS A 29 -2.320 -0.680 1.435 1.00 0.00 N ATOM 376 CA CYS A 29 -0.886 -0.268 1.377 1.00 0.00 C ATOM 377 C CYS A 29 -0.119 -0.834 2.577 1.00 0.00 C ATOM 378 O CYS A 29 -0.526 -0.678 3.713 1.00 0.00 O ATOM 379 CB CYS A 29 -0.912 1.264 1.429 1.00 0.00 C ATOM 380 SG CYS A 29 0.495 1.928 0.504 1.00 0.00 S ATOM 0 H CYS A 29 -2.893 -0.147 2.089 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.387 -0.638 0.482 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -1.846 1.636 1.007 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -0.872 1.603 2.464 1.00 0.00 H new ATOM 385 N VAL A 30 0.993 -1.480 2.330 1.00 0.00 N ATOM 386 CA VAL A 30 1.805 -2.055 3.454 1.00 0.00 C ATOM 387 C VAL A 30 3.236 -1.517 3.393 1.00 0.00 C ATOM 388 O VAL A 30 3.599 -0.805 2.478 1.00 0.00 O ATOM 389 CB VAL A 30 1.799 -3.582 3.260 1.00 0.00 C ATOM 390 CG1 VAL A 30 0.446 -4.151 3.687 1.00 0.00 C ATOM 391 CG2 VAL A 30 2.059 -3.937 1.789 1.00 0.00 C ATOM 0 H VAL A 30 1.377 -1.636 1.398 1.00 0.00 H new ATOM 0 HA VAL A 30 1.391 -1.782 4.425 1.00 0.00 H new ATOM 0 HB VAL A 30 2.590 -4.014 3.874 1.00 0.00 H new ATOM 0 HG11 VAL A 30 0.446 -5.232 3.548 1.00 0.00 H new ATOM 0 HG12 VAL A 30 0.269 -3.920 4.737 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -0.343 -3.707 3.080 1.00 0.00 H new ATOM 0 HG21 VAL A 30 2.051 -5.020 1.669 1.00 0.00 H new ATOM 0 HG22 VAL A 30 1.280 -3.498 1.166 1.00 0.00 H new ATOM 0 HG23 VAL A 30 3.030 -3.545 1.486 1.00 0.00 H new ATOM 401 N TYR A 31 4.051 -1.851 4.362 1.00 0.00 N ATOM 402 CA TYR A 31 5.464 -1.357 4.362 1.00 0.00 C ATOM 403 C TYR A 31 6.219 -1.890 3.139 1.00 0.00 C ATOM 404 O TYR A 31 6.088 -3.043 2.771 1.00 0.00 O ATOM 405 CB TYR A 31 6.088 -1.901 5.652 1.00 0.00 C ATOM 406 CG TYR A 31 6.689 -0.764 6.449 1.00 0.00 C ATOM 407 CD1 TYR A 31 7.637 0.082 5.859 1.00 0.00 C ATOM 408 CD2 TYR A 31 6.299 -0.557 7.777 1.00 0.00 C ATOM 409 CE1 TYR A 31 8.193 1.133 6.597 1.00 0.00 C ATOM 410 CE2 TYR A 31 6.854 0.494 8.516 1.00 0.00 C ATOM 411 CZ TYR A 31 7.801 1.340 7.926 1.00 0.00 C ATOM 412 OH TYR A 31 8.350 2.377 8.654 1.00 0.00 O ATOM 0 H TYR A 31 3.800 -2.444 5.153 1.00 0.00 H new ATOM 0 HA TYR A 31 5.511 -0.269 4.316 1.00 0.00 H new ATOM 0 HB2 TYR A 31 5.331 -2.413 6.246 1.00 0.00 H new ATOM 0 HB3 TYR A 31 6.857 -2.636 5.413 1.00 0.00 H new ATOM 0 HD1 TYR A 31 7.939 -0.077 4.834 1.00 0.00 H new ATOM 0 HD2 TYR A 31 5.569 -1.209 8.232 1.00 0.00 H new ATOM 0 HE1 TYR A 31 8.924 1.785 6.142 1.00 0.00 H new ATOM 0 HE2 TYR A 31 6.552 0.652 9.541 1.00 0.00 H new ATOM 0 HH TYR A 31 7.969 2.381 9.557 1.00 0.00 H new ATOM 422 N ALA A 32 7.012 -1.056 2.512 1.00 0.00 N ATOM 423 CA ALA A 32 7.787 -1.503 1.315 1.00 0.00 C ATOM 424 C ALA A 32 8.975 -2.370 1.748 1.00 0.00 C ATOM 425 O ALA A 32 9.063 -2.791 2.887 1.00 0.00 O ATOM 426 CB ALA A 32 8.274 -0.211 0.652 1.00 0.00 C ATOM 0 H ALA A 32 7.156 -0.082 2.779 1.00 0.00 H new ATOM 0 HA ALA A 32 7.186 -2.107 0.635 1.00 0.00 H new ATOM 0 HB1 ALA A 32 8.854 -0.455 -0.238 1.00 0.00 H new ATOM 0 HB2 ALA A 32 7.416 0.399 0.370 1.00 0.00 H new ATOM 0 HB3 ALA A 32 8.899 0.344 1.352 1.00 0.00 H new