USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 227 hydrogens (12 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 NoAdj-H: A 8 DPR H : A 8 DPR N : A 7 VAL C :(H bumps) USER MOD NoAdj-H: A 23 DAL H2 : A 23 DAL N : A 22 PRO C :(H bumps) USER MOD NoAdj-H: A 23 DAL H : A 23 DAL N : A 22 PRO C :(H bumps) USER MOD Single : A 1 SER N :NH3+ -139:sc= 0.165 (180deg=-0.134) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= -0.171 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.125 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 22.145 20.623 -10.373 1.00 0.00 N ATOM 2 CA SER A 1 22.066 19.357 -9.606 1.00 0.00 C ATOM 3 C SER A 1 23.295 18.411 -9.757 1.00 0.00 C ATOM 4 O SER A 1 23.795 17.964 -8.720 1.00 0.00 O ATOM 5 CB SER A 1 20.710 18.680 -9.885 1.00 0.00 C ATOM 6 OG SER A 1 20.560 17.530 -9.064 1.00 0.00 O ATOM 0 H1 SER A 1 21.782 21.405 -9.791 1.00 0.00 H new ATOM 0 H2 SER A 1 23.135 20.813 -10.629 1.00 0.00 H new ATOM 0 H3 SER A 1 21.573 20.541 -11.238 1.00 0.00 H new ATOM 0 HA SER A 1 22.116 19.613 -8.548 1.00 0.00 H new ATOM 0 HB2 SER A 1 19.898 19.382 -9.693 1.00 0.00 H new ATOM 0 HB3 SER A 1 20.645 18.397 -10.936 1.00 0.00 H new ATOM 0 HG SER A 1 19.695 17.108 -9.247 1.00 0.00 H new ATOM 14 N LYS A 2 23.766 18.103 -10.995 1.00 0.00 N ATOM 15 CA LYS A 2 24.968 17.258 -11.261 1.00 0.00 C ATOM 16 C LYS A 2 25.712 17.895 -12.471 1.00 0.00 C ATOM 17 O LYS A 2 25.390 17.590 -13.627 1.00 0.00 O ATOM 18 CB LYS A 2 24.661 15.728 -11.382 1.00 0.00 C ATOM 19 CG LYS A 2 23.731 15.180 -12.510 1.00 0.00 C ATOM 20 CD LYS A 2 23.508 13.648 -12.553 1.00 0.00 C ATOM 21 CE LYS A 2 22.413 13.080 -11.625 1.00 0.00 C ATOM 22 NZ LYS A 2 22.292 11.622 -11.791 1.00 0.00 N ATOM 0 H LYS A 2 23.318 18.437 -11.848 1.00 0.00 H new ATOM 0 HA LYS A 2 25.635 17.261 -10.399 1.00 0.00 H new ATOM 0 HB2 LYS A 2 25.619 15.217 -11.482 1.00 0.00 H new ATOM 0 HB3 LYS A 2 24.230 15.413 -10.432 1.00 0.00 H new ATOM 0 HG2 LYS A 2 22.758 15.662 -12.411 1.00 0.00 H new ATOM 0 HG3 LYS A 2 24.144 15.490 -13.470 1.00 0.00 H new ATOM 0 HD2 LYS A 2 23.264 13.368 -13.578 1.00 0.00 H new ATOM 0 HD3 LYS A 2 24.451 13.160 -12.305 1.00 0.00 H new ATOM 0 HE2 LYS A 2 22.652 13.314 -10.588 1.00 0.00 H new ATOM 0 HE3 LYS A 2 21.458 13.556 -11.847 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 21.550 11.261 -11.158 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 22.042 11.404 -12.777 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 23.198 11.169 -11.556 1.00 0.00 H new ATOM 36 N TYR A 3 26.672 18.797 -12.173 1.00 0.00 N ATOM 37 CA TYR A 3 27.454 19.551 -13.193 1.00 0.00 C ATOM 38 C TYR A 3 28.668 18.731 -13.728 1.00 0.00 C ATOM 39 O TYR A 3 29.302 18.010 -12.951 1.00 0.00 O ATOM 40 CB TYR A 3 27.873 20.939 -12.619 1.00 0.00 C ATOM 41 CG TYR A 3 28.889 21.017 -11.445 1.00 0.00 C ATOM 42 CD1 TYR A 3 30.246 20.832 -11.685 1.00 0.00 C ATOM 43 CD2 TYR A 3 28.467 21.274 -10.148 1.00 0.00 C ATOM 44 CE1 TYR A 3 31.157 20.896 -10.652 1.00 0.00 C ATOM 45 CE2 TYR A 3 29.384 21.332 -9.116 1.00 0.00 C ATOM 46 CZ TYR A 3 30.727 21.148 -9.366 1.00 0.00 C ATOM 47 OH TYR A 3 31.631 21.205 -8.339 1.00 0.00 O ATOM 0 H TYR A 3 26.932 19.028 -11.214 1.00 0.00 H new ATOM 0 HA TYR A 3 26.816 19.724 -14.060 1.00 0.00 H new ATOM 0 HB2 TYR A 3 28.285 21.521 -13.444 1.00 0.00 H new ATOM 0 HB3 TYR A 3 26.963 21.445 -12.295 1.00 0.00 H new ATOM 0 HD1 TYR A 3 30.590 20.636 -12.690 1.00 0.00 H new ATOM 0 HD2 TYR A 3 27.418 21.429 -9.945 1.00 0.00 H new ATOM 0 HE1 TYR A 3 32.208 20.749 -10.850 1.00 0.00 H new ATOM 0 HE2 TYR A 3 29.047 21.523 -8.108 1.00 0.00 H new ATOM 0 HH TYR A 3 31.161 21.392 -7.500 1.00 0.00 H new ATOM 57 N GLU A 4 28.984 18.894 -15.033 1.00 0.00 N ATOM 58 CA GLU A 4 30.232 18.399 -15.673 1.00 0.00 C ATOM 59 C GLU A 4 30.643 19.618 -16.547 1.00 0.00 C ATOM 60 O GLU A 4 30.006 19.849 -17.584 1.00 0.00 O ATOM 61 CB GLU A 4 29.948 17.064 -16.427 1.00 0.00 C ATOM 62 CG GLU A 4 31.115 16.410 -17.199 1.00 0.00 C ATOM 63 CD GLU A 4 30.700 15.094 -17.850 1.00 0.00 C ATOM 64 OE1 GLU A 4 30.294 14.120 -17.216 1.00 0.00 O ATOM 65 OE2 GLU A 4 30.833 15.130 -19.214 1.00 0.00 O ATOM 0 H GLU A 4 28.370 19.382 -15.686 1.00 0.00 H new ATOM 0 HA GLU A 4 31.049 18.118 -15.009 1.00 0.00 H new ATOM 0 HB2 GLU A 4 29.581 16.340 -15.700 1.00 0.00 H new ATOM 0 HB3 GLU A 4 29.138 17.244 -17.134 1.00 0.00 H new ATOM 0 HG2 GLU A 4 31.473 17.097 -17.966 1.00 0.00 H new ATOM 0 HG3 GLU A 4 31.946 16.231 -16.517 1.00 0.00 H new ATOM 73 N TYR A 5 31.680 20.376 -16.113 1.00 0.00 N ATOM 74 CA TYR A 5 32.208 21.539 -16.887 1.00 0.00 C ATOM 75 C TYR A 5 33.699 21.351 -17.240 1.00 0.00 C ATOM 76 O TYR A 5 34.552 21.427 -16.350 1.00 0.00 O ATOM 77 CB TYR A 5 31.898 22.893 -16.221 1.00 0.00 C ATOM 78 CG TYR A 5 32.536 23.293 -14.871 1.00 0.00 C ATOM 79 CD1 TYR A 5 33.742 23.988 -14.843 1.00 0.00 C ATOM 80 CD2 TYR A 5 31.855 23.086 -13.678 1.00 0.00 C ATOM 81 CE1 TYR A 5 34.261 24.441 -13.646 1.00 0.00 C ATOM 82 CE2 TYR A 5 32.379 23.543 -12.484 1.00 0.00 C ATOM 83 CZ TYR A 5 33.583 24.216 -12.467 1.00 0.00 C ATOM 84 OH TYR A 5 34.095 24.675 -11.282 1.00 0.00 O ATOM 0 H TYR A 5 32.170 20.208 -15.234 1.00 0.00 H new ATOM 0 HA TYR A 5 31.669 21.567 -17.834 1.00 0.00 H new ATOM 0 HB2 TYR A 5 32.165 23.668 -16.940 1.00 0.00 H new ATOM 0 HB3 TYR A 5 30.817 22.940 -16.087 1.00 0.00 H new ATOM 0 HD1 TYR A 5 34.275 24.174 -15.764 1.00 0.00 H new ATOM 0 HD2 TYR A 5 30.909 22.564 -13.684 1.00 0.00 H new ATOM 0 HE1 TYR A 5 35.201 24.973 -13.634 1.00 0.00 H new ATOM 0 HE2 TYR A 5 31.844 23.373 -11.561 1.00 0.00 H new ATOM 0 HH TYR A 5 33.492 24.432 -10.549 1.00 0.00 H new ATOM 94 N THR A 6 33.978 21.112 -18.541 1.00 0.00 N ATOM 95 CA THR A 6 35.317 20.734 -19.050 1.00 0.00 C ATOM 96 C THR A 6 35.969 22.046 -19.568 1.00 0.00 C ATOM 97 O THR A 6 35.683 22.492 -20.687 1.00 0.00 O ATOM 98 CB THR A 6 35.145 19.600 -20.114 1.00 0.00 C ATOM 99 OG1 THR A 6 34.222 18.607 -19.675 1.00 0.00 O ATOM 100 CG2 THR A 6 36.425 18.834 -20.476 1.00 0.00 C ATOM 0 H THR A 6 33.273 21.177 -19.275 1.00 0.00 H new ATOM 0 HA THR A 6 35.984 20.313 -18.298 1.00 0.00 H new ATOM 0 HB THR A 6 34.800 20.149 -20.990 1.00 0.00 H new ATOM 0 HG1 THR A 6 34.136 17.914 -20.362 1.00 0.00 H new ATOM 0 HG21 THR A 6 36.195 18.072 -21.220 1.00 0.00 H new ATOM 0 HG22 THR A 6 37.161 19.527 -20.882 1.00 0.00 H new ATOM 0 HG23 THR A 6 36.829 18.358 -19.583 1.00 0.00 H new ATOM 108 N VAL A 7 36.823 22.643 -18.710 1.00 0.00 N ATOM 109 CA VAL A 7 37.564 23.909 -19.025 1.00 0.00 C ATOM 110 C VAL A 7 39.020 23.409 -19.384 1.00 0.00 C ATOM 111 O VAL A 7 39.649 22.983 -18.406 1.00 0.00 O ATOM 112 CB VAL A 7 37.403 25.015 -17.898 1.00 0.00 C ATOM 113 CG1 VAL A 7 38.364 26.240 -17.996 1.00 0.00 C ATOM 114 CG2 VAL A 7 35.950 25.576 -17.765 1.00 0.00 C ATOM 0 H VAL A 7 37.026 22.273 -17.781 1.00 0.00 H new ATOM 0 HA VAL A 7 37.167 24.473 -19.869 1.00 0.00 H new ATOM 0 HB VAL A 7 37.676 24.440 -17.013 1.00 0.00 H new ATOM 0 HG11 VAL A 7 38.162 26.928 -17.175 1.00 0.00 H new ATOM 0 HG12 VAL A 7 39.397 25.898 -17.937 1.00 0.00 H new ATOM 0 HG13 VAL A 7 38.205 26.752 -18.945 1.00 0.00 H new ATOM 0 HG21 VAL A 7 35.921 26.326 -16.975 1.00 0.00 H new ATOM 0 HG22 VAL A 7 35.648 26.030 -18.708 1.00 0.00 H new ATOM 0 HG23 VAL A 7 35.267 24.763 -17.519 1.00 0.00 H new HETATM 124 N DPR A 8 39.611 23.386 -20.651 1.00 0.00 N HETATM 125 CA DPR A 8 40.929 22.743 -20.909 1.00 0.00 C HETATM 126 CB DPR A 8 41.371 23.335 -22.256 1.00 0.00 C HETATM 127 CG DPR A 8 40.079 23.606 -23.007 1.00 0.00 C HETATM 128 CD DPR A 8 39.105 24.022 -21.904 1.00 0.00 C HETATM 129 C DPR A 8 40.831 21.187 -20.845 1.00 0.00 C HETATM 130 O DPR A 8 39.752 20.605 -21.022 1.00 0.00 O HETATM 0 HG3 DPR A 8 40.204 24.394 -23.750 1.00 0.00 H new HETATM 0 HG2 DPR A 8 39.730 22.720 -23.538 1.00 0.00 H new HETATM 0 HD3 DPR A 8 38.092 23.688 -22.130 1.00 0.00 H new HETATM 0 HD2 DPR A 8 39.068 25.107 -21.804 1.00 0.00 H new HETATM 0 HB3 DPR A 8 41.946 24.250 -22.116 1.00 0.00 H new HETATM 0 HB2 DPR A 8 42.008 22.640 -22.803 1.00 0.00 H new HETATM 0 HA DPR A 8 41.685 22.949 -20.151 1.00 0.00 H new ATOM 138 N SER A 9 41.974 20.576 -20.513 1.00 0.00 N ATOM 139 CA SER A 9 42.031 19.148 -20.089 1.00 0.00 C ATOM 140 C SER A 9 41.729 18.985 -18.549 1.00 0.00 C ATOM 141 O SER A 9 42.466 18.289 -17.833 1.00 0.00 O ATOM 142 CB SER A 9 43.397 18.594 -20.541 1.00 0.00 C ATOM 143 OG SER A 9 43.509 18.606 -21.958 1.00 0.00 O ATOM 0 H SER A 9 42.882 21.040 -20.526 1.00 0.00 H new ATOM 0 HA SER A 9 41.248 18.557 -20.564 1.00 0.00 H new ATOM 0 HB2 SER A 9 44.198 19.191 -20.104 1.00 0.00 H new ATOM 0 HB3 SER A 9 43.521 17.576 -20.172 1.00 0.00 H new ATOM 0 HG SER A 9 44.384 18.252 -22.220 1.00 0.00 H new ATOM 149 N TYR A 10 40.621 19.606 -18.033 1.00 0.00 N ATOM 150 CA TYR A 10 40.246 19.571 -16.595 1.00 0.00 C ATOM 151 C TYR A 10 38.696 19.528 -16.596 1.00 0.00 C ATOM 152 O TYR A 10 38.023 20.552 -16.771 1.00 0.00 O ATOM 153 CB TYR A 10 40.846 20.771 -15.779 1.00 0.00 C ATOM 154 CG TYR A 10 41.560 20.366 -14.470 1.00 0.00 C ATOM 155 CD1 TYR A 10 40.855 20.270 -13.276 1.00 0.00 C ATOM 156 CD2 TYR A 10 42.918 20.062 -14.476 1.00 0.00 C ATOM 157 CE1 TYR A 10 41.496 19.876 -12.118 1.00 0.00 C ATOM 158 CE2 TYR A 10 43.553 19.669 -13.315 1.00 0.00 C ATOM 159 CZ TYR A 10 42.843 19.576 -12.136 1.00 0.00 C ATOM 160 OH TYR A 10 43.473 19.182 -10.986 1.00 0.00 O ATOM 0 H TYR A 10 39.970 20.141 -18.608 1.00 0.00 H new ATOM 0 HA TYR A 10 40.663 18.704 -16.083 1.00 0.00 H new ATOM 0 HB2 TYR A 10 41.553 21.306 -16.412 1.00 0.00 H new ATOM 0 HB3 TYR A 10 40.043 21.468 -15.539 1.00 0.00 H new ATOM 0 HD1 TYR A 10 39.801 20.505 -13.254 1.00 0.00 H new ATOM 0 HD2 TYR A 10 43.479 20.134 -15.396 1.00 0.00 H new ATOM 0 HE1 TYR A 10 40.941 19.802 -11.194 1.00 0.00 H new ATOM 0 HE2 TYR A 10 44.607 19.434 -13.330 1.00 0.00 H new ATOM 0 HH TYR A 10 44.419 19.009 -11.174 1.00 0.00 H new ATOM 170 N THR A 11 38.178 18.301 -16.413 1.00 0.00 N ATOM 171 CA THR A 11 36.725 17.974 -16.424 1.00 0.00 C ATOM 172 C THR A 11 36.235 18.172 -14.960 1.00 0.00 C ATOM 173 O THR A 11 36.584 17.347 -14.105 1.00 0.00 O ATOM 174 CB THR A 11 36.528 16.534 -17.004 1.00 0.00 C ATOM 175 OG1 THR A 11 37.267 16.369 -18.211 1.00 0.00 O ATOM 176 CG2 THR A 11 35.082 16.133 -17.349 1.00 0.00 C ATOM 0 H THR A 11 38.765 17.483 -16.249 1.00 0.00 H new ATOM 0 HA THR A 11 36.126 18.616 -17.070 1.00 0.00 H new ATOM 0 HB THR A 11 36.872 15.900 -16.187 1.00 0.00 H new ATOM 0 HG1 THR A 11 37.132 15.462 -18.556 1.00 0.00 H new ATOM 0 HG21 THR A 11 35.070 15.116 -17.742 1.00 0.00 H new ATOM 0 HG22 THR A 11 34.467 16.182 -16.451 1.00 0.00 H new ATOM 0 HG23 THR A 11 34.684 16.816 -18.099 1.00 0.00 H new ATOM 184 N PHE A 12 35.488 19.275 -14.678 1.00 0.00 N ATOM 185 CA PHE A 12 35.061 19.607 -13.288 1.00 0.00 C ATOM 186 C PHE A 12 33.662 18.969 -13.073 1.00 0.00 C ATOM 187 O PHE A 12 32.635 19.532 -13.477 1.00 0.00 O ATOM 188 CB PHE A 12 35.061 21.134 -13.038 1.00 0.00 C ATOM 189 CG PHE A 12 36.446 21.812 -12.973 1.00 0.00 C ATOM 190 CD1 PHE A 12 37.127 21.919 -11.766 1.00 0.00 C ATOM 191 CD2 PHE A 12 37.023 22.338 -14.123 1.00 0.00 C ATOM 192 CE1 PHE A 12 38.355 22.547 -11.711 1.00 0.00 C ATOM 193 CE2 PHE A 12 38.251 22.965 -14.060 1.00 0.00 C ATOM 194 CZ PHE A 12 38.917 23.071 -12.857 1.00 0.00 C ATOM 0 H PHE A 12 35.172 19.941 -15.383 1.00 0.00 H new ATOM 0 HA PHE A 12 35.767 19.202 -12.563 1.00 0.00 H new ATOM 0 HB2 PHE A 12 34.482 21.611 -13.829 1.00 0.00 H new ATOM 0 HB3 PHE A 12 34.540 21.328 -12.101 1.00 0.00 H new ATOM 0 HD1 PHE A 12 36.693 21.509 -10.866 1.00 0.00 H new ATOM 0 HD2 PHE A 12 36.509 22.256 -15.069 1.00 0.00 H new ATOM 0 HE1 PHE A 12 38.877 22.628 -10.769 1.00 0.00 H new ATOM 0 HE2 PHE A 12 38.692 23.374 -14.957 1.00 0.00 H new ATOM 0 HZ PHE A 12 39.877 23.563 -12.812 1.00 0.00 H new ATOM 204 N ARG A 13 33.663 17.761 -12.474 1.00 0.00 N ATOM 205 CA ARG A 13 32.424 16.986 -12.177 1.00 0.00 C ATOM 206 C ARG A 13 32.145 17.117 -10.654 1.00 0.00 C ATOM 207 O ARG A 13 33.058 16.902 -9.844 1.00 0.00 O ATOM 208 CB ARG A 13 32.562 15.474 -12.526 1.00 0.00 C ATOM 209 CG ARG A 13 32.586 15.119 -14.029 1.00 0.00 C ATOM 210 CD ARG A 13 32.688 13.621 -14.334 1.00 0.00 C ATOM 211 NE ARG A 13 32.747 13.398 -15.801 1.00 0.00 N ATOM 212 CZ ARG A 13 32.905 12.203 -16.428 1.00 0.00 C ATOM 213 NH1 ARG A 13 33.037 11.008 -15.833 1.00 0.00 N ATOM 214 NH2 ARG A 13 32.929 12.220 -17.747 1.00 0.00 N ATOM 0 H ARG A 13 34.518 17.289 -12.180 1.00 0.00 H new ATOM 0 HA ARG A 13 31.614 17.387 -12.787 1.00 0.00 H new ATOM 0 HB2 ARG A 13 33.479 15.100 -12.071 1.00 0.00 H new ATOM 0 HB3 ARG A 13 31.734 14.938 -12.061 1.00 0.00 H new ATOM 0 HG2 ARG A 13 31.681 15.509 -14.495 1.00 0.00 H new ATOM 0 HG3 ARG A 13 33.429 15.629 -14.495 1.00 0.00 H new ATOM 0 HD2 ARG A 13 33.577 13.206 -13.860 1.00 0.00 H new ATOM 0 HD3 ARG A 13 31.829 13.098 -13.914 1.00 0.00 H new ATOM 0 HE ARG A 13 32.660 14.222 -16.396 1.00 0.00 H new ATOM 0 HH11 ARG A 13 33.023 10.941 -14.815 1.00 0.00 H new ATOM 0 HH12 ARG A 13 33.151 10.167 -16.398 1.00 0.00 H new ATOM 0 HH21 ARG A 13 32.831 13.103 -18.248 1.00 0.00 H new ATOM 0 HH22 ARG A 13 33.045 11.350 -18.266 1.00 0.00 H new ATOM 228 N GLY A 14 30.880 17.416 -10.301 1.00 0.00 N ATOM 229 CA GLY A 14 30.451 17.532 -8.889 1.00 0.00 C ATOM 230 C GLY A 14 28.932 17.870 -8.669 1.00 0.00 C ATOM 231 O GLY A 14 28.372 18.411 -9.631 1.00 0.00 O ATOM 0 H GLY A 14 30.133 17.583 -10.975 1.00 0.00 H new ATOM 0 HA2 GLY A 14 30.674 16.593 -8.382 1.00 0.00 H new ATOM 0 HA3 GLY A 14 31.051 18.305 -8.408 1.00 0.00 H new ATOM 235 N PRO A 15 28.211 17.658 -7.498 1.00 0.00 N ATOM 236 CA PRO A 15 26.801 18.110 -7.335 1.00 0.00 C ATOM 237 C PRO A 15 26.679 19.618 -6.943 1.00 0.00 C ATOM 238 O PRO A 15 27.563 20.153 -6.263 1.00 0.00 O ATOM 239 CB PRO A 15 26.265 17.136 -6.272 1.00 0.00 C ATOM 240 CG PRO A 15 27.452 16.774 -5.382 1.00 0.00 C ATOM 241 CD PRO A 15 28.644 16.831 -6.333 1.00 0.00 C ATOM 0 HA PRO A 15 26.224 18.079 -8.259 1.00 0.00 H new ATOM 0 HB2 PRO A 15 25.469 17.598 -5.688 1.00 0.00 H new ATOM 0 HB3 PRO A 15 25.843 16.246 -6.738 1.00 0.00 H new ATOM 0 HG2 PRO A 15 27.564 17.477 -4.557 1.00 0.00 H new ATOM 0 HG3 PRO A 15 27.336 15.783 -4.943 1.00 0.00 H new ATOM 0 HD2 PRO A 15 29.511 17.273 -5.843 1.00 0.00 H new ATOM 0 HD3 PRO A 15 28.934 15.830 -6.653 1.00 0.00 H new ATOM 249 N GLY A 16 25.562 20.253 -7.366 1.00 0.00 N ATOM 250 CA GLY A 16 25.215 21.651 -7.004 1.00 0.00 C ATOM 251 C GLY A 16 25.987 22.673 -7.854 1.00 0.00 C ATOM 252 O GLY A 16 27.157 22.913 -7.546 1.00 0.00 O ATOM 0 H GLY A 16 24.871 19.810 -7.971 1.00 0.00 H new ATOM 0 HA2 GLY A 16 24.144 21.805 -7.136 1.00 0.00 H new ATOM 0 HA3 GLY A 16 25.433 21.818 -5.949 1.00 0.00 H new ATOM 256 N CYS A 17 25.333 23.249 -8.886 1.00 0.00 N ATOM 257 CA CYS A 17 26.002 24.061 -9.942 1.00 0.00 C ATOM 258 C CYS A 17 26.426 25.493 -9.408 1.00 0.00 C ATOM 259 O CYS A 17 25.478 26.260 -9.186 1.00 0.00 O ATOM 260 CB CYS A 17 25.112 24.107 -11.202 1.00 0.00 C ATOM 261 SG CYS A 17 24.590 22.447 -11.719 1.00 0.00 S ATOM 0 H CYS A 17 24.325 23.168 -9.016 1.00 0.00 H new ATOM 0 HA CYS A 17 26.939 23.581 -10.225 1.00 0.00 H new ATOM 0 HB2 CYS A 17 24.232 24.719 -11.004 1.00 0.00 H new ATOM 0 HB3 CYS A 17 25.657 24.586 -12.015 1.00 0.00 H new ATOM 266 N PRO A 18 27.728 25.922 -9.143 1.00 0.00 N ATOM 267 CA PRO A 18 28.030 27.199 -8.430 1.00 0.00 C ATOM 268 C PRO A 18 28.384 28.429 -9.342 1.00 0.00 C ATOM 269 O PRO A 18 27.626 29.405 -9.328 1.00 0.00 O ATOM 270 CB PRO A 18 29.057 26.711 -7.384 1.00 0.00 C ATOM 271 CG PRO A 18 29.887 25.640 -8.095 1.00 0.00 C ATOM 272 CD PRO A 18 28.960 25.079 -9.174 1.00 0.00 C ATOM 0 HA PRO A 18 27.175 27.682 -7.957 1.00 0.00 H new ATOM 0 HB2 PRO A 18 29.687 27.531 -7.040 1.00 0.00 H new ATOM 0 HB3 PRO A 18 28.558 26.302 -6.505 1.00 0.00 H new ATOM 0 HG2 PRO A 18 30.791 26.065 -8.532 1.00 0.00 H new ATOM 0 HG3 PRO A 18 30.204 24.861 -7.402 1.00 0.00 H new ATOM 0 HD2 PRO A 18 29.435 25.119 -10.154 1.00 0.00 H new ATOM 0 HD3 PRO A 18 28.722 24.034 -8.978 1.00 0.00 H new ATOM 280 N THR A 19 29.504 28.365 -10.097 1.00 0.00 N ATOM 281 CA THR A 19 30.057 29.480 -10.912 1.00 0.00 C ATOM 282 C THR A 19 29.622 29.266 -12.391 1.00 0.00 C ATOM 283 O THR A 19 29.535 28.125 -12.866 1.00 0.00 O ATOM 284 CB THR A 19 31.614 29.527 -10.794 1.00 0.00 C ATOM 285 OG1 THR A 19 32.181 28.244 -11.036 1.00 0.00 O ATOM 286 CG2 THR A 19 32.204 30.096 -9.488 1.00 0.00 C ATOM 0 H THR A 19 30.066 27.516 -10.161 1.00 0.00 H new ATOM 0 HA THR A 19 29.673 30.433 -10.548 1.00 0.00 H new ATOM 0 HB THR A 19 31.890 30.247 -11.564 1.00 0.00 H new ATOM 0 HG1 THR A 19 33.156 28.298 -10.959 1.00 0.00 H new ATOM 0 HG21 THR A 19 33.293 30.070 -9.539 1.00 0.00 H new ATOM 0 HG22 THR A 19 31.871 31.126 -9.357 1.00 0.00 H new ATOM 0 HG23 THR A 19 31.866 29.495 -8.644 1.00 0.00 H new ATOM 294 N VAL A 20 29.350 30.385 -13.105 1.00 0.00 N ATOM 295 CA VAL A 20 29.005 30.378 -14.572 1.00 0.00 C ATOM 296 C VAL A 20 29.618 31.724 -15.154 1.00 0.00 C ATOM 297 O VAL A 20 28.930 32.691 -15.510 1.00 0.00 O ATOM 298 CB VAL A 20 27.474 30.205 -14.896 1.00 0.00 C ATOM 299 CG1 VAL A 20 27.119 30.050 -16.410 1.00 0.00 C ATOM 300 CG2 VAL A 20 26.642 29.149 -14.105 1.00 0.00 C ATOM 0 H VAL A 20 29.360 31.319 -12.695 1.00 0.00 H new ATOM 0 HA VAL A 20 29.431 29.496 -15.050 1.00 0.00 H new ATOM 0 HB VAL A 20 27.164 31.180 -14.521 1.00 0.00 H new ATOM 0 HG11 VAL A 20 26.041 29.937 -16.521 1.00 0.00 H new ATOM 0 HG12 VAL A 20 27.449 30.935 -16.954 1.00 0.00 H new ATOM 0 HG13 VAL A 20 27.619 29.169 -16.813 1.00 0.00 H new ATOM 0 HG21 VAL A 20 25.610 29.163 -14.455 1.00 0.00 H new ATOM 0 HG22 VAL A 20 27.066 28.158 -14.265 1.00 0.00 H new ATOM 0 HG23 VAL A 20 26.668 29.387 -13.042 1.00 0.00 H new ATOM 310 N LYS A 21 30.928 31.644 -15.299 1.00 0.00 N ATOM 311 CA LYS A 21 31.820 32.714 -15.839 1.00 0.00 C ATOM 312 C LYS A 21 31.749 32.817 -17.416 1.00 0.00 C ATOM 313 O LYS A 21 31.375 31.797 -18.012 1.00 0.00 O ATOM 314 CB LYS A 21 33.281 32.514 -15.345 1.00 0.00 C ATOM 315 CG LYS A 21 33.562 32.904 -13.866 1.00 0.00 C ATOM 316 CD LYS A 21 34.980 32.543 -13.380 1.00 0.00 C ATOM 317 CE LYS A 21 35.319 32.932 -11.926 1.00 0.00 C ATOM 318 NZ LYS A 21 35.667 34.358 -11.754 1.00 0.00 N ATOM 0 H LYS A 21 31.445 30.804 -15.039 1.00 0.00 H new ATOM 0 HA LYS A 21 31.457 33.666 -15.451 1.00 0.00 H new ATOM 0 HB2 LYS A 21 33.549 31.466 -15.480 1.00 0.00 H new ATOM 0 HB3 LYS A 21 33.943 33.097 -15.985 1.00 0.00 H new ATOM 0 HG2 LYS A 21 33.411 33.977 -13.749 1.00 0.00 H new ATOM 0 HG3 LYS A 21 32.832 32.408 -13.226 1.00 0.00 H new ATOM 0 HD2 LYS A 21 35.116 31.467 -13.488 1.00 0.00 H new ATOM 0 HD3 LYS A 21 35.702 33.023 -14.041 1.00 0.00 H new ATOM 0 HE2 LYS A 21 34.466 32.697 -11.289 1.00 0.00 H new ATOM 0 HE3 LYS A 21 36.153 32.320 -11.581 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 35.882 34.545 -10.754 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 36.499 34.585 -12.335 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 34.865 34.949 -12.052 1.00 0.00 H new ATOM 332 N PRO A 22 32.083 33.947 -18.158 1.00 0.00 N ATOM 333 CA PRO A 22 31.755 34.094 -19.607 1.00 0.00 C ATOM 334 C PRO A 22 32.700 33.252 -20.495 1.00 0.00 C ATOM 335 O PRO A 22 33.922 33.364 -20.345 1.00 0.00 O ATOM 336 CB PRO A 22 31.823 35.611 -19.861 1.00 0.00 C ATOM 337 CG PRO A 22 31.763 36.219 -18.457 1.00 0.00 C ATOM 338 CD PRO A 22 32.567 35.247 -17.625 1.00 0.00 C ATOM 0 HA PRO A 22 30.769 33.708 -19.868 1.00 0.00 H new ATOM 0 HB2 PRO A 22 32.741 35.889 -20.379 1.00 0.00 H new ATOM 0 HB3 PRO A 22 30.993 35.951 -20.480 1.00 0.00 H new ATOM 0 HG2 PRO A 22 32.193 37.221 -18.433 1.00 0.00 H new ATOM 0 HG3 PRO A 22 30.737 36.303 -18.098 1.00 0.00 H new ATOM 0 HD2 PRO A 22 33.640 35.375 -17.764 1.00 0.00 H new ATOM 0 HD3 PRO A 22 32.368 35.355 -16.559 1.00 0.00 H new HETATM 346 N DAL A 23 32.111 32.408 -21.371 1.00 0.00 N HETATM 347 CA DAL A 23 32.847 31.345 -22.119 1.00 0.00 C HETATM 348 CB DAL A 23 32.929 31.788 -23.592 1.00 0.00 C HETATM 349 C DAL A 23 32.204 29.935 -21.877 1.00 0.00 C HETATM 350 O DAL A 23 31.678 29.293 -22.793 1.00 0.00 O HETATM 0 HB3 DAL A 23 31.922 31.908 -23.992 1.00 0.00 H new HETATM 0 HB2 DAL A 23 33.461 32.737 -23.657 1.00 0.00 H new HETATM 0 HB1 DAL A 23 33.462 31.033 -24.170 1.00 0.00 H new HETATM 0 HA DAL A 23 33.868 31.224 -21.757 1.00 0.00 H new ATOM 356 N ILE A 24 32.285 29.467 -20.606 1.00 0.00 N ATOM 357 CA ILE A 24 31.836 28.169 -20.053 1.00 0.00 C ATOM 358 C ILE A 24 30.871 27.201 -20.838 1.00 0.00 C ATOM 359 O ILE A 24 30.117 27.604 -21.728 1.00 0.00 O ATOM 360 CB ILE A 24 31.457 28.517 -18.523 1.00 0.00 C ATOM 361 CG1 ILE A 24 32.050 27.439 -17.561 1.00 0.00 C ATOM 362 CG2 ILE A 24 29.943 28.883 -18.291 1.00 0.00 C ATOM 363 CD1 ILE A 24 32.036 27.618 -16.021 1.00 0.00 C ATOM 0 H ILE A 24 32.705 30.044 -19.877 1.00 0.00 H new ATOM 0 HA ILE A 24 32.650 27.453 -20.167 1.00 0.00 H new ATOM 0 HB ILE A 24 31.942 29.458 -18.265 1.00 0.00 H new ATOM 0 HG12 ILE A 24 31.528 26.506 -17.774 1.00 0.00 H new ATOM 0 HG13 ILE A 24 33.091 27.296 -17.852 1.00 0.00 H new ATOM 0 HG21 ILE A 24 29.779 29.102 -17.236 1.00 0.00 H new ATOM 0 HG22 ILE A 24 29.685 29.758 -18.888 1.00 0.00 H new ATOM 0 HG23 ILE A 24 29.316 28.043 -18.589 1.00 0.00 H new ATOM 0 HD11 ILE A 24 32.498 26.751 -15.550 1.00 0.00 H new ATOM 0 HD12 ILE A 24 32.593 28.516 -15.754 1.00 0.00 H new ATOM 0 HD13 ILE A 24 31.007 27.714 -15.675 1.00 0.00 H new ATOM 375 N SER A 25 30.940 25.928 -20.403 1.00 0.00 N ATOM 376 CA SER A 25 30.085 24.814 -20.879 1.00 0.00 C ATOM 377 C SER A 25 29.682 23.982 -19.638 1.00 0.00 C ATOM 378 O SER A 25 30.558 23.461 -18.936 1.00 0.00 O ATOM 379 CB SER A 25 30.878 23.963 -21.886 1.00 0.00 C ATOM 380 OG SER A 25 30.073 22.898 -22.371 1.00 0.00 O ATOM 0 H SER A 25 31.609 25.634 -19.691 1.00 0.00 H new ATOM 0 HA SER A 25 29.190 25.179 -21.383 1.00 0.00 H new ATOM 0 HB2 SER A 25 31.210 24.585 -22.717 1.00 0.00 H new ATOM 0 HB3 SER A 25 31.773 23.564 -21.410 1.00 0.00 H new ATOM 0 HG SER A 25 30.588 22.365 -23.012 1.00 0.00 H new ATOM 386 N LEU A 26 28.364 23.898 -19.365 1.00 0.00 N ATOM 387 CA LEU A 26 27.783 23.120 -18.231 1.00 0.00 C ATOM 388 C LEU A 26 26.764 22.070 -18.779 1.00 0.00 C ATOM 389 O LEU A 26 26.139 22.265 -19.830 1.00 0.00 O ATOM 390 CB LEU A 26 27.128 24.119 -17.198 1.00 0.00 C ATOM 391 CG LEU A 26 28.025 24.770 -16.088 1.00 0.00 C ATOM 392 CD1 LEU A 26 28.973 25.884 -16.597 1.00 0.00 C ATOM 393 CD2 LEU A 26 27.172 25.340 -14.923 1.00 0.00 C ATOM 0 H LEU A 26 27.657 24.371 -19.928 1.00 0.00 H new ATOM 0 HA LEU A 26 28.562 22.566 -17.707 1.00 0.00 H new ATOM 0 HB2 LEU A 26 26.673 24.929 -17.768 1.00 0.00 H new ATOM 0 HB3 LEU A 26 26.319 23.588 -16.696 1.00 0.00 H new ATOM 0 HG LEU A 26 28.649 23.948 -15.738 1.00 0.00 H new ATOM 0 HD11 LEU A 26 29.554 26.277 -15.763 1.00 0.00 H new ATOM 0 HD12 LEU A 26 29.648 25.473 -17.348 1.00 0.00 H new ATOM 0 HD13 LEU A 26 28.385 26.688 -17.040 1.00 0.00 H new ATOM 0 HD21 LEU A 26 27.829 25.783 -14.174 1.00 0.00 H new ATOM 0 HD22 LEU A 26 26.494 26.102 -15.307 1.00 0.00 H new ATOM 0 HD23 LEU A 26 26.593 24.536 -14.469 1.00 0.00 H new ATOM 405 N ARG A 27 26.607 20.971 -18.007 1.00 0.00 N ATOM 406 CA ARG A 27 25.514 19.965 -18.200 1.00 0.00 C ATOM 407 C ARG A 27 24.826 19.713 -16.809 1.00 0.00 C ATOM 408 O ARG A 27 24.767 18.585 -16.297 1.00 0.00 O ATOM 409 CB ARG A 27 26.059 18.682 -18.906 1.00 0.00 C ATOM 410 CG ARG A 27 26.295 18.783 -20.434 1.00 0.00 C ATOM 411 CD ARG A 27 26.835 17.496 -21.072 1.00 0.00 C ATOM 412 NE ARG A 27 27.025 17.693 -22.531 1.00 0.00 N ATOM 413 CZ ARG A 27 27.699 16.868 -23.374 1.00 0.00 C ATOM 414 NH1 ARG A 27 28.316 15.725 -23.037 1.00 0.00 N ATOM 415 NH2 ARG A 27 27.754 17.226 -24.643 1.00 0.00 N ATOM 0 H ARG A 27 27.229 20.748 -17.230 1.00 0.00 H new ATOM 0 HA ARG A 27 24.744 20.337 -18.875 1.00 0.00 H new ATOM 0 HB2 ARG A 27 27.001 18.406 -18.433 1.00 0.00 H new ATOM 0 HB3 ARG A 27 25.359 17.867 -18.722 1.00 0.00 H new ATOM 0 HG2 ARG A 27 25.356 19.050 -20.919 1.00 0.00 H new ATOM 0 HG3 ARG A 27 26.996 19.594 -20.629 1.00 0.00 H new ATOM 0 HD2 ARG A 27 27.782 17.220 -20.608 1.00 0.00 H new ATOM 0 HD3 ARG A 27 26.141 16.674 -20.895 1.00 0.00 H new ATOM 0 HE ARG A 27 26.609 18.529 -22.941 1.00 0.00 H new ATOM 0 HH11 ARG A 27 28.304 15.406 -22.068 1.00 0.00 H new ATOM 0 HH12 ARG A 27 28.797 15.176 -23.749 1.00 0.00 H new ATOM 0 HH21 ARG A 27 27.302 18.088 -24.950 1.00 0.00 H new ATOM 0 HH22 ARG A 27 28.248 16.641 -25.317 1.00 0.00 H new ATOM 429 N CYS A 28 24.226 20.797 -16.255 1.00 0.00 N ATOM 430 CA CYS A 28 23.679 20.858 -14.877 1.00 0.00 C ATOM 431 C CYS A 28 22.517 19.870 -14.525 1.00 0.00 C ATOM 432 O CYS A 28 22.620 19.248 -13.462 1.00 0.00 O ATOM 433 CB CYS A 28 23.339 22.332 -14.553 1.00 0.00 C ATOM 434 SG CYS A 28 22.920 22.523 -12.812 1.00 0.00 S ATOM 0 H CYS A 28 24.107 21.672 -16.766 1.00 0.00 H new ATOM 0 HA CYS A 28 24.466 20.486 -14.221 1.00 0.00 H new ATOM 0 HB2 CYS A 28 24.189 22.969 -14.799 1.00 0.00 H new ATOM 0 HB3 CYS A 28 22.504 22.662 -15.171 1.00 0.00 H new ATOM 439 N GLU A 29 21.461 19.726 -15.371 1.00 0.00 N ATOM 440 CA GLU A 29 20.316 18.812 -15.124 1.00 0.00 C ATOM 441 C GLU A 29 20.103 18.040 -16.435 1.00 0.00 C ATOM 442 O GLU A 29 20.289 16.804 -16.431 1.00 0.00 O ATOM 443 CB GLU A 29 19.077 19.628 -14.645 1.00 0.00 C ATOM 444 CG GLU A 29 17.872 18.856 -14.053 1.00 0.00 C ATOM 445 CD GLU A 29 18.067 18.358 -12.621 1.00 0.00 C ATOM 446 OE1 GLU A 29 18.524 17.249 -12.344 1.00 0.00 O ATOM 447 OE2 GLU A 29 17.674 19.290 -11.697 1.00 0.00 O ATOM 448 OXT GLU A 29 19.752 18.658 -17.465 1.00 0.00 O ATOM 0 H GLU A 29 21.382 20.244 -16.246 1.00 0.00 H new ATOM 0 HA GLU A 29 20.499 18.096 -14.323 1.00 0.00 H new ATOM 0 HB2 GLU A 29 19.418 20.339 -13.892 1.00 0.00 H new ATOM 0 HB3 GLU A 29 18.715 20.210 -15.492 1.00 0.00 H new ATOM 0 HG2 GLU A 29 16.995 19.503 -14.081 1.00 0.00 H new ATOM 0 HG3 GLU A 29 17.657 18.001 -14.694 1.00 0.00 H new TER 456 GLU A 29