USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=10 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+ -128:sc= -0.023 (180deg=-0.343) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot -170:sc= 0 USER MOD Single : A 17 CYS SG : rot 180:sc= -0.138 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 -130:sc= 0.224 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -169:sc= 0.43 (180deg=0.35) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 20 N GLY A 3 -1.920 6.707 4.277 1.00 0.00 N ATOM 21 CA GLY A 3 -2.260 5.253 4.240 1.00 0.00 C ATOM 22 C GLY A 3 -0.984 4.421 4.385 1.00 0.00 C ATOM 23 O GLY A 3 -0.178 4.347 3.478 1.00 0.00 O ATOM 0 HA2 GLY A 3 -2.956 5.012 5.043 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -2.759 5.010 3.302 1.00 0.00 H new ATOM 27 N GLY A 4 -0.796 3.790 5.520 1.00 0.00 N ATOM 28 CA GLY A 4 0.428 2.961 5.724 1.00 0.00 C ATOM 29 C GLY A 4 0.077 1.674 6.479 1.00 0.00 C ATOM 30 O GLY A 4 -0.720 1.684 7.398 1.00 0.00 O ATOM 0 H GLY A 4 -1.439 3.815 6.312 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.874 2.716 4.760 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.171 3.529 6.284 1.00 0.00 H new ATOM 34 N LEU A 5 0.682 0.569 6.094 1.00 0.00 N ATOM 35 CA LEU A 5 0.417 -0.745 6.772 1.00 0.00 C ATOM 36 C LEU A 5 -1.061 -1.147 6.634 1.00 0.00 C ATOM 37 O LEU A 5 -1.897 -0.760 7.429 1.00 0.00 O ATOM 38 CB LEU A 5 0.799 -0.536 8.249 1.00 0.00 C ATOM 39 CG LEU A 5 2.070 -1.329 8.588 1.00 0.00 C ATOM 40 CD1 LEU A 5 1.786 -2.831 8.498 1.00 0.00 C ATOM 41 CD2 LEU A 5 3.192 -0.962 7.610 1.00 0.00 C ATOM 0 H LEU A 5 1.356 0.523 5.330 1.00 0.00 H new ATOM 0 HA LEU A 5 0.995 -1.552 6.322 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.961 0.524 8.443 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.020 -0.856 8.893 1.00 0.00 H new ATOM 0 HG LEU A 5 2.381 -1.080 9.603 1.00 0.00 H new ATOM 0 HD11 LEU A 5 2.691 -3.388 8.740 1.00 0.00 H new ATOM 0 HD12 LEU A 5 0.998 -3.095 9.204 1.00 0.00 H new ATOM 0 HD13 LEU A 5 1.466 -3.081 7.487 1.00 0.00 H new ATOM 0 HD21 LEU A 5 4.090 -1.529 7.857 1.00 0.00 H new ATOM 0 HD22 LEU A 5 2.881 -1.201 6.593 1.00 0.00 H new ATOM 0 HD23 LEU A 5 3.404 0.105 7.684 1.00 0.00 H new ATOM 53 N MET A 6 -1.378 -1.921 5.620 1.00 0.00 N ATOM 54 CA MET A 6 -2.793 -2.366 5.395 1.00 0.00 C ATOM 55 C MET A 6 -3.716 -1.154 5.228 1.00 0.00 C ATOM 56 O MET A 6 -4.826 -1.129 5.728 1.00 0.00 O ATOM 57 CB MET A 6 -3.172 -3.182 6.636 1.00 0.00 C ATOM 58 CG MET A 6 -4.147 -4.294 6.237 1.00 0.00 C ATOM 59 SD MET A 6 -3.342 -5.903 6.433 1.00 0.00 S ATOM 60 CE MET A 6 -4.673 -6.715 7.352 1.00 0.00 C ATOM 0 H MET A 6 -0.709 -2.267 4.932 1.00 0.00 H new ATOM 0 HA MET A 6 -2.893 -2.959 4.486 1.00 0.00 H new ATOM 0 HB2 MET A 6 -2.278 -3.612 7.089 1.00 0.00 H new ATOM 0 HB3 MET A 6 -3.628 -2.535 7.385 1.00 0.00 H new ATOM 0 HG2 MET A 6 -5.043 -4.246 6.856 1.00 0.00 H new ATOM 0 HG3 MET A 6 -4.466 -4.159 5.204 1.00 0.00 H new ATOM 0 HE1 MET A 6 -4.383 -7.740 7.582 1.00 0.00 H new ATOM 0 HE2 MET A 6 -4.858 -6.173 8.280 1.00 0.00 H new ATOM 0 HE3 MET A 6 -5.581 -6.721 6.748 1.00 0.00 H new ATOM 70 N ALA A 7 -3.265 -0.152 4.518 1.00 0.00 N ATOM 71 CA ALA A 7 -4.107 1.063 4.302 1.00 0.00 C ATOM 72 C ALA A 7 -4.987 0.874 3.065 1.00 0.00 C ATOM 73 O ALA A 7 -4.513 0.490 2.017 1.00 0.00 O ATOM 74 CB ALA A 7 -3.114 2.203 4.087 1.00 0.00 C ATOM 0 H ALA A 7 -2.346 -0.123 4.077 1.00 0.00 H new ATOM 0 HA ALA A 7 -4.773 1.262 5.142 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.658 3.133 3.921 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -2.481 2.305 4.968 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -2.493 1.986 3.218 1.00 0.00 H new ATOM 80 N GLY A 8 -6.266 1.137 3.182 1.00 0.00 N ATOM 81 CA GLY A 8 -7.185 0.965 2.015 1.00 0.00 C ATOM 82 C GLY A 8 -6.666 1.758 0.810 1.00 0.00 C ATOM 83 O GLY A 8 -6.679 2.975 0.803 1.00 0.00 O ATOM 0 H GLY A 8 -6.714 1.464 4.038 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.264 -0.091 1.758 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -8.187 1.304 2.279 1.00 0.00 H new ATOM 87 N CYS A 9 -6.213 1.069 -0.209 1.00 0.00 N ATOM 88 CA CYS A 9 -5.692 1.764 -1.426 1.00 0.00 C ATOM 89 C CYS A 9 -6.717 1.648 -2.562 1.00 0.00 C ATOM 90 O CYS A 9 -7.375 2.609 -2.913 1.00 0.00 O ATOM 91 CB CYS A 9 -4.389 1.029 -1.771 1.00 0.00 C ATOM 92 SG CYS A 9 -3.928 1.365 -3.490 1.00 0.00 S ATOM 0 H CYS A 9 -6.182 0.050 -0.250 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.517 2.828 -1.268 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.591 1.351 -1.102 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -4.516 -0.043 -1.622 1.00 0.00 H new ATOM 97 N ASP A 10 -6.854 0.471 -3.128 1.00 0.00 N ATOM 98 CA ASP A 10 -7.834 0.251 -4.241 1.00 0.00 C ATOM 99 C ASP A 10 -7.613 1.267 -5.372 1.00 0.00 C ATOM 100 O ASP A 10 -8.467 2.083 -5.667 1.00 0.00 O ATOM 101 CB ASP A 10 -9.217 0.429 -3.600 1.00 0.00 C ATOM 102 CG ASP A 10 -10.276 -0.276 -4.455 1.00 0.00 C ATOM 103 OD1 ASP A 10 -10.461 -1.468 -4.271 1.00 0.00 O ATOM 104 OD2 ASP A 10 -10.885 0.390 -5.276 1.00 0.00 O ATOM 0 H ASP A 10 -6.321 -0.357 -2.862 1.00 0.00 H new ATOM 0 HA ASP A 10 -7.723 -0.735 -4.693 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -9.217 0.017 -2.591 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -9.454 1.489 -3.511 1.00 0.00 H new ATOM 109 N GLY A 11 -6.468 1.221 -6.007 1.00 0.00 N ATOM 110 CA GLY A 11 -6.181 2.174 -7.117 1.00 0.00 C ATOM 111 C GLY A 11 -4.668 2.323 -7.286 1.00 0.00 C ATOM 112 O GLY A 11 -3.959 2.631 -6.346 1.00 0.00 O ATOM 0 H GLY A 11 -5.718 0.561 -5.801 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -6.627 1.814 -8.044 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.631 3.144 -6.903 1.00 0.00 H new ATOM 116 N LYS A 12 -4.169 2.112 -8.479 1.00 0.00 N ATOM 117 CA LYS A 12 -2.694 2.247 -8.719 1.00 0.00 C ATOM 118 C LYS A 12 -2.238 3.704 -8.527 1.00 0.00 C ATOM 119 O LYS A 12 -1.056 3.978 -8.419 1.00 0.00 O ATOM 120 CB LYS A 12 -2.475 1.802 -10.171 1.00 0.00 C ATOM 121 CG LYS A 12 -3.131 2.802 -11.132 1.00 0.00 C ATOM 122 CD LYS A 12 -3.751 2.052 -12.315 1.00 0.00 C ATOM 123 CE LYS A 12 -5.035 1.344 -11.866 1.00 0.00 C ATOM 124 NZ LYS A 12 -6.072 2.415 -11.793 1.00 0.00 N ATOM 0 H LYS A 12 -4.717 1.852 -9.299 1.00 0.00 H new ATOM 0 HA LYS A 12 -2.117 1.645 -8.017 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -1.408 1.730 -10.381 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -2.897 0.809 -10.323 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -3.898 3.374 -10.609 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -2.390 3.516 -11.490 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -3.973 2.749 -13.123 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -3.042 1.324 -12.708 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.323 0.566 -12.573 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -4.900 0.861 -10.898 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.536 2.386 -10.863 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -5.623 3.343 -11.928 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.781 2.263 -12.538 1.00 0.00 H new ATOM 138 N SER A 13 -3.161 4.638 -8.482 1.00 0.00 N ATOM 139 CA SER A 13 -2.777 6.073 -8.300 1.00 0.00 C ATOM 140 C SER A 13 -2.819 6.475 -6.815 1.00 0.00 C ATOM 141 O SER A 13 -2.738 7.646 -6.491 1.00 0.00 O ATOM 142 CB SER A 13 -3.813 6.866 -9.102 1.00 0.00 C ATOM 143 OG SER A 13 -5.104 6.677 -8.533 1.00 0.00 O ATOM 0 H SER A 13 -4.163 4.467 -8.564 1.00 0.00 H new ATOM 0 HA SER A 13 -1.759 6.264 -8.639 1.00 0.00 H new ATOM 0 HB2 SER A 13 -3.556 7.925 -9.101 1.00 0.00 H new ATOM 0 HB3 SER A 13 -3.811 6.539 -10.142 1.00 0.00 H new ATOM 0 HG SER A 13 -5.765 7.186 -9.046 1.00 0.00 H new ATOM 149 N THR A 14 -2.935 5.527 -5.912 1.00 0.00 N ATOM 150 CA THR A 14 -2.969 5.882 -4.457 1.00 0.00 C ATOM 151 C THR A 14 -1.622 6.492 -4.038 1.00 0.00 C ATOM 152 O THR A 14 -0.604 6.257 -4.664 1.00 0.00 O ATOM 153 CB THR A 14 -3.239 4.562 -3.712 1.00 0.00 C ATOM 154 OG1 THR A 14 -3.643 4.850 -2.380 1.00 0.00 O ATOM 155 CG2 THR A 14 -1.975 3.698 -3.684 1.00 0.00 C ATOM 0 H THR A 14 -3.007 4.531 -6.119 1.00 0.00 H new ATOM 0 HA THR A 14 -3.737 6.622 -4.229 1.00 0.00 H new ATOM 0 HB THR A 14 -4.027 4.017 -4.231 1.00 0.00 H new ATOM 0 HG1 THR A 14 -3.663 4.021 -1.858 1.00 0.00 H new ATOM 0 HG21 THR A 14 -2.182 2.768 -3.154 1.00 0.00 H new ATOM 0 HG22 THR A 14 -1.665 3.473 -4.705 1.00 0.00 H new ATOM 0 HG23 THR A 14 -1.177 4.237 -3.173 1.00 0.00 H new ATOM 163 N PHE A 15 -1.611 7.278 -2.993 1.00 0.00 N ATOM 164 CA PHE A 15 -0.330 7.911 -2.543 1.00 0.00 C ATOM 165 C PHE A 15 0.135 7.332 -1.199 1.00 0.00 C ATOM 166 O PHE A 15 1.290 7.459 -0.838 1.00 0.00 O ATOM 167 CB PHE A 15 -0.652 9.402 -2.396 1.00 0.00 C ATOM 168 CG PHE A 15 -1.117 9.955 -3.724 1.00 0.00 C ATOM 169 CD1 PHE A 15 -0.199 10.145 -4.763 1.00 0.00 C ATOM 170 CD2 PHE A 15 -2.467 10.272 -3.915 1.00 0.00 C ATOM 171 CE1 PHE A 15 -0.632 10.653 -5.993 1.00 0.00 C ATOM 172 CE2 PHE A 15 -2.900 10.780 -5.145 1.00 0.00 C ATOM 173 CZ PHE A 15 -1.982 10.970 -6.184 1.00 0.00 C ATOM 0 H PHE A 15 -2.430 7.510 -2.431 1.00 0.00 H new ATOM 0 HA PHE A 15 0.477 7.728 -3.253 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -1.425 9.544 -1.641 1.00 0.00 H new ATOM 0 HB3 PHE A 15 0.231 9.943 -2.055 1.00 0.00 H new ATOM 0 HD1 PHE A 15 0.842 9.900 -4.616 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -3.175 10.124 -3.113 1.00 0.00 H new ATOM 0 HE1 PHE A 15 0.076 10.801 -6.795 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -3.941 11.025 -5.292 1.00 0.00 H new ATOM 0 HZ PHE A 15 -2.315 11.361 -7.134 1.00 0.00 H new ATOM 183 N CYS A 16 -0.753 6.704 -0.454 1.00 0.00 N ATOM 184 CA CYS A 16 -0.366 6.122 0.871 1.00 0.00 C ATOM 185 C CYS A 16 0.255 7.210 1.764 1.00 0.00 C ATOM 186 O CYS A 16 -0.004 8.387 1.589 1.00 0.00 O ATOM 187 CB CYS A 16 0.651 5.018 0.547 1.00 0.00 C ATOM 188 SG CYS A 16 -0.096 3.821 -0.591 1.00 0.00 S ATOM 0 H CYS A 16 -1.731 6.571 -0.711 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.221 5.723 1.416 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.545 5.452 0.099 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.965 4.518 1.463 1.00 0.00 H new ATOM 193 N CYS A 17 1.067 6.830 2.719 1.00 0.00 N ATOM 194 CA CYS A 17 1.699 7.845 3.615 1.00 0.00 C ATOM 195 C CYS A 17 3.138 8.122 3.140 1.00 0.00 C ATOM 196 O CYS A 17 3.340 8.798 2.148 1.00 0.00 O ATOM 197 CB CYS A 17 1.661 7.212 5.012 1.00 0.00 C ATOM 198 SG CYS A 17 2.187 8.430 6.245 1.00 0.00 S ATOM 0 H CYS A 17 1.319 5.861 2.916 1.00 0.00 H new ATOM 0 HA CYS A 17 1.186 8.807 3.612 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.653 6.864 5.237 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.314 6.340 5.045 1.00 0.00 H new ATOM 0 HG CYS A 17 2.152 7.893 7.428 1.00 0.00 H new ATOM 203 N SER A 18 4.137 7.606 3.823 1.00 0.00 N ATOM 204 CA SER A 18 5.546 7.840 3.389 1.00 0.00 C ATOM 205 C SER A 18 6.309 6.511 3.368 1.00 0.00 C ATOM 206 O SER A 18 6.655 5.965 4.400 1.00 0.00 O ATOM 207 CB SER A 18 6.138 8.786 4.434 1.00 0.00 C ATOM 208 OG SER A 18 7.264 9.453 3.879 1.00 0.00 O ATOM 0 H SER A 18 4.032 7.034 4.661 1.00 0.00 H new ATOM 0 HA SER A 18 5.607 8.263 2.386 1.00 0.00 H new ATOM 0 HB2 SER A 18 5.389 9.513 4.749 1.00 0.00 H new ATOM 0 HB3 SER A 18 6.433 8.227 5.322 1.00 0.00 H new ATOM 0 HG SER A 18 7.645 10.062 4.546 1.00 0.00 H new ATOM 214 N GLY A 19 6.570 5.987 2.197 1.00 0.00 N ATOM 215 CA GLY A 19 7.311 4.695 2.098 1.00 0.00 C ATOM 216 C GLY A 19 6.325 3.523 2.148 1.00 0.00 C ATOM 217 O GLY A 19 6.469 2.620 2.949 1.00 0.00 O ATOM 0 H GLY A 19 6.301 6.400 1.304 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.881 4.663 1.169 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.028 4.613 2.915 1.00 0.00 H new ATOM 221 N TYR A 20 5.329 3.528 1.294 1.00 0.00 N ATOM 222 CA TYR A 20 4.334 2.408 1.288 1.00 0.00 C ATOM 223 C TYR A 20 3.988 2.011 -0.153 1.00 0.00 C ATOM 224 O TYR A 20 3.977 2.834 -1.049 1.00 0.00 O ATOM 225 CB TYR A 20 3.096 2.957 2.006 1.00 0.00 C ATOM 226 CG TYR A 20 3.395 3.102 3.479 1.00 0.00 C ATOM 227 CD1 TYR A 20 3.381 1.978 4.311 1.00 0.00 C ATOM 228 CD2 TYR A 20 3.697 4.360 4.010 1.00 0.00 C ATOM 229 CE1 TYR A 20 3.666 2.112 5.674 1.00 0.00 C ATOM 230 CE2 TYR A 20 3.984 4.495 5.373 1.00 0.00 C ATOM 231 CZ TYR A 20 3.969 3.370 6.204 1.00 0.00 C ATOM 232 OH TYR A 20 4.254 3.501 7.548 1.00 0.00 O ATOM 0 H TYR A 20 5.162 4.258 0.602 1.00 0.00 H new ATOM 0 HA TYR A 20 4.723 1.516 1.780 1.00 0.00 H new ATOM 0 HB2 TYR A 20 2.815 3.922 1.584 1.00 0.00 H new ATOM 0 HB3 TYR A 20 2.249 2.286 1.860 1.00 0.00 H new ATOM 0 HD1 TYR A 20 3.150 1.006 3.901 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.709 5.228 3.368 1.00 0.00 H new ATOM 0 HE1 TYR A 20 3.652 1.244 6.317 1.00 0.00 H new ATOM 0 HE2 TYR A 20 4.217 5.467 5.783 1.00 0.00 H new ATOM 0 HH TYR A 20 4.444 4.441 7.752 1.00 0.00 H new ATOM 242 N ASN A 21 3.706 0.751 -0.375 1.00 0.00 N ATOM 243 CA ASN A 21 3.357 0.282 -1.749 1.00 0.00 C ATOM 244 C ASN A 21 1.948 -0.322 -1.759 1.00 0.00 C ATOM 245 O ASN A 21 1.617 -1.159 -0.939 1.00 0.00 O ATOM 246 CB ASN A 21 4.409 -0.784 -2.080 1.00 0.00 C ATOM 247 CG ASN A 21 3.990 -1.559 -3.333 1.00 0.00 C ATOM 248 OD1 ASN A 21 3.548 -2.688 -3.242 1.00 0.00 O ATOM 249 ND2 ASN A 21 4.110 -0.999 -4.506 1.00 0.00 N ATOM 0 H ASN A 21 3.703 0.025 0.341 1.00 0.00 H new ATOM 0 HA ASN A 21 3.356 1.092 -2.478 1.00 0.00 H new ATOM 0 HB2 ASN A 21 5.379 -0.313 -2.241 1.00 0.00 H new ATOM 0 HB3 ASN A 21 4.523 -1.469 -1.239 1.00 0.00 H new ATOM 0 HD21 ASN A 21 3.833 -1.509 -5.345 1.00 0.00 H new ATOM 0 HD22 ASN A 21 4.481 -0.052 -4.583 1.00 0.00 H new ATOM 256 N CYS A 22 1.120 0.095 -2.686 1.00 0.00 N ATOM 257 CA CYS A 22 -0.269 -0.456 -2.758 1.00 0.00 C ATOM 258 C CYS A 22 -0.245 -1.873 -3.336 1.00 0.00 C ATOM 259 O CYS A 22 0.470 -2.159 -4.279 1.00 0.00 O ATOM 260 CB CYS A 22 -1.031 0.491 -3.689 1.00 0.00 C ATOM 261 SG CYS A 22 -2.697 -0.158 -3.982 1.00 0.00 S ATOM 0 H CYS A 22 1.346 0.792 -3.395 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.737 -0.520 -1.776 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.089 1.485 -3.245 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.498 0.595 -4.634 1.00 0.00 H new ATOM 266 N SER A 23 -1.022 -2.762 -2.772 1.00 0.00 N ATOM 267 CA SER A 23 -1.054 -4.167 -3.278 1.00 0.00 C ATOM 268 C SER A 23 -2.292 -4.386 -4.160 1.00 0.00 C ATOM 269 O SER A 23 -3.385 -3.999 -3.792 1.00 0.00 O ATOM 270 CB SER A 23 -1.123 -5.035 -2.023 1.00 0.00 C ATOM 271 OG SER A 23 0.184 -5.483 -1.687 1.00 0.00 O ATOM 0 H SER A 23 -1.637 -2.575 -1.980 1.00 0.00 H new ATOM 0 HA SER A 23 -0.186 -4.407 -3.891 1.00 0.00 H new ATOM 0 HB2 SER A 23 -1.548 -4.466 -1.196 1.00 0.00 H new ATOM 0 HB3 SER A 23 -1.780 -5.888 -2.193 1.00 0.00 H new ATOM 0 HG SER A 23 0.171 -6.453 -1.545 1.00 0.00 H new ATOM 277 N PRO A 24 -2.076 -4.999 -5.300 1.00 0.00 N ATOM 278 CA PRO A 24 -3.191 -5.272 -6.246 1.00 0.00 C ATOM 279 C PRO A 24 -4.058 -6.437 -5.749 1.00 0.00 C ATOM 280 O PRO A 24 -5.271 -6.394 -5.820 1.00 0.00 O ATOM 281 CB PRO A 24 -2.477 -5.642 -7.544 1.00 0.00 C ATOM 282 CG PRO A 24 -1.133 -6.150 -7.124 1.00 0.00 C ATOM 283 CD PRO A 24 -0.788 -5.488 -5.814 1.00 0.00 C ATOM 0 HA PRO A 24 -3.867 -4.425 -6.360 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -3.031 -6.403 -8.094 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -2.383 -4.778 -8.201 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -1.150 -7.234 -7.013 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -0.382 -5.919 -7.880 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -0.326 -6.193 -5.122 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -0.081 -4.671 -5.956 1.00 0.00 H new ATOM 291 N THR A 25 -3.438 -7.475 -5.250 1.00 0.00 N ATOM 292 CA THR A 25 -4.207 -8.657 -4.749 1.00 0.00 C ATOM 293 C THR A 25 -4.742 -8.401 -3.331 1.00 0.00 C ATOM 294 O THR A 25 -5.716 -8.998 -2.915 1.00 0.00 O ATOM 295 CB THR A 25 -3.190 -9.807 -4.741 1.00 0.00 C ATOM 296 OG1 THR A 25 -2.776 -10.084 -6.074 1.00 0.00 O ATOM 297 CG2 THR A 25 -3.823 -11.060 -4.132 1.00 0.00 C ATOM 0 H THR A 25 -2.425 -7.556 -5.167 1.00 0.00 H new ATOM 0 HA THR A 25 -5.075 -8.874 -5.371 1.00 0.00 H new ATOM 0 HB THR A 25 -2.326 -9.516 -4.143 1.00 0.00 H new ATOM 0 HG1 THR A 25 -2.125 -10.817 -6.069 1.00 0.00 H new ATOM 0 HG21 THR A 25 -3.095 -11.871 -4.130 1.00 0.00 H new ATOM 0 HG22 THR A 25 -4.135 -10.850 -3.109 1.00 0.00 H new ATOM 0 HG23 THR A 25 -4.691 -11.353 -4.723 1.00 0.00 H new ATOM 305 N TRP A 26 -4.109 -7.527 -2.587 1.00 0.00 N ATOM 306 CA TRP A 26 -4.574 -7.242 -1.192 1.00 0.00 C ATOM 307 C TRP A 26 -5.424 -5.957 -1.148 1.00 0.00 C ATOM 308 O TRP A 26 -6.185 -5.744 -0.223 1.00 0.00 O ATOM 309 CB TRP A 26 -3.291 -7.087 -0.366 1.00 0.00 C ATOM 310 CG TRP A 26 -2.382 -8.263 -0.609 1.00 0.00 C ATOM 311 CD1 TRP A 26 -1.466 -8.349 -1.604 1.00 0.00 C ATOM 312 CD2 TRP A 26 -2.294 -9.517 0.132 1.00 0.00 C ATOM 313 NE1 TRP A 26 -0.826 -9.571 -1.521 1.00 0.00 N ATOM 314 CE2 TRP A 26 -1.299 -10.325 -0.466 1.00 0.00 C ATOM 315 CE3 TRP A 26 -2.972 -10.024 1.254 1.00 0.00 C ATOM 316 CZ2 TRP A 26 -0.988 -11.591 0.031 1.00 0.00 C ATOM 317 CZ3 TRP A 26 -2.662 -11.297 1.757 1.00 0.00 C ATOM 318 CH2 TRP A 26 -1.672 -12.079 1.147 1.00 0.00 C ATOM 0 H TRP A 26 -3.290 -6.998 -2.885 1.00 0.00 H new ATOM 0 HA TRP A 26 -5.210 -8.037 -0.803 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -2.783 -6.161 -0.637 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -3.536 -7.018 0.694 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -1.268 -7.586 -2.342 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -0.094 -9.878 -2.161 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -3.737 -9.430 1.732 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -0.224 -12.189 -0.443 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -3.190 -11.676 2.620 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -1.438 -13.058 1.539 1.00 0.00 H new ATOM 329 N LYS A 27 -5.307 -5.112 -2.155 1.00 0.00 N ATOM 330 CA LYS A 27 -6.108 -3.839 -2.225 1.00 0.00 C ATOM 331 C LYS A 27 -5.688 -2.799 -1.165 1.00 0.00 C ATOM 332 O LYS A 27 -6.341 -1.779 -1.020 1.00 0.00 O ATOM 333 CB LYS A 27 -7.572 -4.257 -2.021 1.00 0.00 C ATOM 334 CG LYS A 27 -8.451 -3.561 -3.063 1.00 0.00 C ATOM 335 CD LYS A 27 -8.390 -4.329 -4.387 1.00 0.00 C ATOM 336 CE LYS A 27 -7.968 -3.381 -5.515 1.00 0.00 C ATOM 337 NZ LYS A 27 -7.234 -4.237 -6.490 1.00 0.00 N ATOM 0 H LYS A 27 -4.678 -5.255 -2.945 1.00 0.00 H new ATOM 0 HA LYS A 27 -5.943 -3.348 -3.184 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -7.669 -5.339 -2.112 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -7.901 -3.991 -1.016 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -9.480 -3.510 -2.708 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -8.113 -2.535 -3.211 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -7.682 -5.154 -4.308 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -9.363 -4.765 -4.611 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -8.835 -2.910 -5.979 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -7.333 -2.579 -5.139 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -6.757 -3.634 -7.190 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -6.527 -4.809 -5.986 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -7.906 -4.866 -6.975 1.00 0.00 H new ATOM 351 N TRP A 28 -4.612 -3.015 -0.439 1.00 0.00 N ATOM 352 CA TRP A 28 -4.192 -1.992 0.579 1.00 0.00 C ATOM 353 C TRP A 28 -2.696 -1.665 0.450 1.00 0.00 C ATOM 354 O TRP A 28 -1.942 -2.387 -0.175 1.00 0.00 O ATOM 355 CB TRP A 28 -4.523 -2.589 1.959 1.00 0.00 C ATOM 356 CG TRP A 28 -3.768 -3.863 2.216 1.00 0.00 C ATOM 357 CD1 TRP A 28 -2.422 -4.009 2.163 1.00 0.00 C ATOM 358 CD2 TRP A 28 -4.301 -5.163 2.598 1.00 0.00 C ATOM 359 NE1 TRP A 28 -2.102 -5.318 2.473 1.00 0.00 N ATOM 360 CE2 TRP A 28 -3.224 -6.067 2.751 1.00 0.00 C ATOM 361 CE3 TRP A 28 -5.603 -5.640 2.819 1.00 0.00 C ATOM 362 CZ2 TRP A 28 -3.433 -7.397 3.114 1.00 0.00 C ATOM 363 CZ3 TRP A 28 -5.818 -6.978 3.184 1.00 0.00 C ATOM 364 CH2 TRP A 28 -4.735 -7.855 3.331 1.00 0.00 C ATOM 0 H TRP A 28 -4.016 -3.840 -0.504 1.00 0.00 H new ATOM 0 HA TRP A 28 -4.720 -1.050 0.430 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -4.283 -1.862 2.735 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -5.594 -2.783 2.023 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -1.715 -3.230 1.919 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -1.150 -5.685 2.493 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -6.445 -4.973 2.707 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -2.594 -8.068 3.227 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -6.824 -7.334 3.353 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -4.907 -8.884 3.612 1.00 0.00 H new ATOM 375 N CYS A 29 -2.270 -0.569 1.032 1.00 0.00 N ATOM 376 CA CYS A 29 -0.831 -0.168 0.949 1.00 0.00 C ATOM 377 C CYS A 29 -0.043 -0.738 2.136 1.00 0.00 C ATOM 378 O CYS A 29 -0.498 -0.714 3.263 1.00 0.00 O ATOM 379 CB CYS A 29 -0.844 1.362 1.007 1.00 0.00 C ATOM 380 SG CYS A 29 0.554 2.025 0.066 1.00 0.00 S ATOM 0 H CYS A 29 -2.862 0.068 1.564 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.354 -0.544 0.044 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -1.781 1.742 0.600 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -0.788 1.696 2.043 1.00 0.00 H new ATOM 385 N VAL A 30 1.142 -1.235 1.887 1.00 0.00 N ATOM 386 CA VAL A 30 1.980 -1.796 2.994 1.00 0.00 C ATOM 387 C VAL A 30 3.360 -1.135 2.982 1.00 0.00 C ATOM 388 O VAL A 30 3.681 -0.377 2.088 1.00 0.00 O ATOM 389 CB VAL A 30 2.108 -3.300 2.713 1.00 0.00 C ATOM 390 CG1 VAL A 30 0.738 -3.966 2.842 1.00 0.00 C ATOM 391 CG2 VAL A 30 2.656 -3.527 1.298 1.00 0.00 C ATOM 0 H VAL A 30 1.568 -1.277 0.961 1.00 0.00 H new ATOM 0 HA VAL A 30 1.533 -1.614 3.971 1.00 0.00 H new ATOM 0 HB VAL A 30 2.796 -3.738 3.437 1.00 0.00 H new ATOM 0 HG11 VAL A 30 0.832 -5.033 2.642 1.00 0.00 H new ATOM 0 HG12 VAL A 30 0.355 -3.818 3.852 1.00 0.00 H new ATOM 0 HG13 VAL A 30 0.048 -3.522 2.124 1.00 0.00 H new ATOM 0 HG21 VAL A 30 2.743 -4.597 1.109 1.00 0.00 H new ATOM 0 HG22 VAL A 30 1.977 -3.084 0.569 1.00 0.00 H new ATOM 0 HG23 VAL A 30 3.638 -3.062 1.209 1.00 0.00 H new ATOM 401 N TYR A 31 4.181 -1.419 3.961 1.00 0.00 N ATOM 402 CA TYR A 31 5.544 -0.804 3.997 1.00 0.00 C ATOM 403 C TYR A 31 6.317 -1.155 2.718 1.00 0.00 C ATOM 404 O TYR A 31 6.343 -2.295 2.291 1.00 0.00 O ATOM 405 CB TYR A 31 6.228 -1.410 5.226 1.00 0.00 C ATOM 406 CG TYR A 31 7.349 -0.503 5.679 1.00 0.00 C ATOM 407 CD1 TYR A 31 7.062 0.786 6.149 1.00 0.00 C ATOM 408 CD2 TYR A 31 8.674 -0.950 5.628 1.00 0.00 C ATOM 409 CE1 TYR A 31 8.100 1.625 6.567 1.00 0.00 C ATOM 410 CE2 TYR A 31 9.713 -0.110 6.045 1.00 0.00 C ATOM 411 CZ TYR A 31 9.425 1.177 6.514 1.00 0.00 C ATOM 412 OH TYR A 31 10.449 2.006 6.927 1.00 0.00 O ATOM 0 H TYR A 31 3.968 -2.048 4.735 1.00 0.00 H new ATOM 0 HA TYR A 31 5.503 0.284 4.055 1.00 0.00 H new ATOM 0 HB2 TYR A 31 5.504 -1.541 6.031 1.00 0.00 H new ATOM 0 HB3 TYR A 31 6.620 -2.398 4.986 1.00 0.00 H new ATOM 0 HD1 TYR A 31 6.039 1.131 6.188 1.00 0.00 H new ATOM 0 HD2 TYR A 31 8.895 -1.944 5.267 1.00 0.00 H new ATOM 0 HE1 TYR A 31 7.879 2.618 6.930 1.00 0.00 H new ATOM 0 HE2 TYR A 31 10.736 -0.454 6.005 1.00 0.00 H new ATOM 0 HH TYR A 31 11.306 1.542 6.827 1.00 0.00 H new ATOM 422 N ALA A 32 6.938 -0.178 2.104 1.00 0.00 N ATOM 423 CA ALA A 32 7.707 -0.438 0.846 1.00 0.00 C ATOM 424 C ALA A 32 8.880 -1.387 1.120 1.00 0.00 C ATOM 425 O ALA A 32 9.639 -1.197 2.054 1.00 0.00 O ATOM 426 CB ALA A 32 8.214 0.935 0.397 1.00 0.00 C ATOM 0 H ALA A 32 6.946 0.792 2.421 1.00 0.00 H new ATOM 0 HA ALA A 32 7.093 -0.914 0.081 1.00 0.00 H new ATOM 0 HB1 ALA A 32 8.789 0.828 -0.523 1.00 0.00 H new ATOM 0 HB2 ALA A 32 7.366 1.596 0.219 1.00 0.00 H new ATOM 0 HB3 ALA A 32 8.849 1.361 1.174 1.00 0.00 H new