USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 210 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 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 HIS : no HD1:sc= -0.542 K(o=-0.54,f=-0.02) USER MOD Single : A 20 SER OG : rot -160:sc= -0.203 USER MOD Single : A 23 SER OG : rot 180:sc= 0.0873 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 16 N CYS A 2 4.282 -1.010 -2.256 1.00 14.24 N ATOM 17 CA CYS A 2 5.605 -1.615 -2.176 1.00 24.44 C ATOM 18 C CYS A 2 6.644 -0.747 -2.879 1.00 43.11 C ATOM 19 O CYS A 2 6.348 -0.096 -3.881 1.00 63.24 O ATOM 20 CB CYS A 2 5.588 -3.013 -2.797 1.00 21.40 C ATOM 21 SG CYS A 2 4.200 -4.056 -2.244 1.00 50.43 S ATOM 0 HA CYS A 2 5.877 -1.695 -1.124 1.00 24.44 H new ATOM 0 HB2 CYS A 2 5.546 -2.916 -3.882 1.00 21.40 H new ATOM 0 HB3 CYS A 2 6.525 -3.517 -2.558 1.00 21.40 H new ATOM 26 N ARG A 3 7.862 -0.743 -2.347 1.00 0.51 N ATOM 27 CA ARG A 3 8.945 0.046 -2.923 1.00 13.14 C ATOM 28 C ARG A 3 10.243 -0.755 -2.957 1.00 34.45 C ATOM 29 O ARG A 3 10.315 -1.862 -2.421 1.00 41.31 O ATOM 30 CB ARG A 3 9.148 1.333 -2.121 1.00 44.34 C ATOM 31 CG ARG A 3 7.849 2.013 -1.719 1.00 65.54 C ATOM 32 CD ARG A 3 7.948 3.524 -1.849 1.00 1.50 C ATOM 33 NE ARG A 3 6.922 4.209 -1.067 1.00 21.01 N ATOM 34 CZ ARG A 3 5.643 4.265 -1.421 1.00 42.04 C ATOM 35 NH1 ARG A 3 5.235 3.680 -2.539 1.00 64.11 N ATOM 36 NH2 ARG A 3 4.769 4.907 -0.657 1.00 20.01 N ATOM 0 H ARG A 3 8.124 -1.277 -1.518 1.00 0.51 H new ATOM 0 HA ARG A 3 8.670 0.302 -3.946 1.00 13.14 H new ATOM 0 HB2 ARG A 3 9.721 1.104 -1.223 1.00 44.34 H new ATOM 0 HB3 ARG A 3 9.744 2.028 -2.711 1.00 44.34 H new ATOM 0 HG2 ARG A 3 7.036 1.645 -2.345 1.00 65.54 H new ATOM 0 HG3 ARG A 3 7.603 1.751 -0.690 1.00 65.54 H new ATOM 0 HD2 ARG A 3 8.934 3.852 -1.520 1.00 1.50 H new ATOM 0 HD3 ARG A 3 7.852 3.805 -2.898 1.00 1.50 H new ATOM 0 HE ARG A 3 7.203 4.670 -0.201 1.00 21.01 H new ATOM 0 HH11 ARG A 3 5.904 3.186 -3.129 1.00 64.11 H new ATOM 0 HH12 ARG A 3 4.252 3.724 -2.809 1.00 64.11 H new ATOM 0 HH21 ARG A 3 5.079 5.358 0.204 1.00 20.01 H new ATOM 0 HH22 ARG A 3 3.787 4.949 -0.930 1.00 20.01 H new ATOM 50 N TYR A 4 11.264 -0.190 -3.589 1.00 64.05 N ATOM 51 CA TYR A 4 12.559 -0.853 -3.696 1.00 53.20 C ATOM 52 C TYR A 4 13.464 -0.471 -2.529 1.00 42.10 C ATOM 53 O TYR A 4 13.049 0.238 -1.611 1.00 75.31 O ATOM 54 CB TYR A 4 13.234 -0.490 -5.020 1.00 13.22 C ATOM 55 CG TYR A 4 12.944 0.921 -5.481 1.00 35.34 C ATOM 56 CD1 TYR A 4 13.701 1.992 -5.022 1.00 33.20 C ATOM 57 CD2 TYR A 4 11.912 1.183 -6.374 1.00 31.34 C ATOM 58 CE1 TYR A 4 13.439 3.282 -5.440 1.00 11.44 C ATOM 59 CE2 TYR A 4 11.644 2.470 -6.798 1.00 31.32 C ATOM 60 CZ TYR A 4 12.410 3.516 -6.328 1.00 11.11 C ATOM 61 OH TYR A 4 12.145 4.800 -6.747 1.00 22.21 O ATOM 0 H TYR A 4 11.221 0.726 -4.036 1.00 64.05 H new ATOM 0 HA TYR A 4 12.391 -1.930 -3.665 1.00 53.20 H new ATOM 0 HB2 TYR A 4 14.312 -0.615 -4.915 1.00 13.22 H new ATOM 0 HB3 TYR A 4 12.906 -1.189 -5.789 1.00 13.22 H new ATOM 0 HD1 TYR A 4 14.508 1.813 -4.327 1.00 33.20 H new ATOM 0 HD2 TYR A 4 11.309 0.366 -6.743 1.00 31.34 H new ATOM 0 HE1 TYR A 4 14.037 4.103 -5.073 1.00 11.44 H new ATOM 0 HE2 TYR A 4 10.839 2.656 -7.494 1.00 31.32 H new ATOM 0 HH TYR A 4 11.390 4.791 -7.372 1.00 22.21 H new ATOM 71 N LEU A 5 14.704 -0.945 -2.572 1.00 4.24 N ATOM 72 CA LEU A 5 15.671 -0.653 -1.519 1.00 23.42 C ATOM 73 C LEU A 5 15.747 0.846 -1.249 1.00 23.11 C ATOM 74 O LEU A 5 15.685 1.285 -0.100 1.00 74.52 O ATOM 75 CB LEU A 5 17.053 -1.184 -1.907 1.00 34.04 C ATOM 76 CG LEU A 5 18.052 -1.355 -0.762 1.00 11.51 C ATOM 77 CD1 LEU A 5 19.200 -2.258 -1.185 1.00 54.13 C ATOM 78 CD2 LEU A 5 18.577 -0.001 -0.306 1.00 14.21 C ATOM 0 H LEU A 5 15.064 -1.533 -3.324 1.00 4.24 H new ATOM 0 HA LEU A 5 15.340 -1.151 -0.608 1.00 23.42 H new ATOM 0 HB2 LEU A 5 16.925 -2.149 -2.398 1.00 34.04 H new ATOM 0 HB3 LEU A 5 17.487 -0.507 -2.643 1.00 34.04 H new ATOM 0 HG LEU A 5 17.537 -1.825 0.076 1.00 11.51 H new ATOM 0 HD11 LEU A 5 19.901 -2.368 -0.357 1.00 54.13 H new ATOM 0 HD12 LEU A 5 18.810 -3.237 -1.462 1.00 54.13 H new ATOM 0 HD13 LEU A 5 19.714 -1.817 -2.039 1.00 54.13 H new ATOM 0 HD21 LEU A 5 19.287 -0.142 0.509 1.00 14.21 H new ATOM 0 HD22 LEU A 5 19.075 0.495 -1.139 1.00 14.21 H new ATOM 0 HD23 LEU A 5 17.746 0.614 0.039 1.00 14.21 H new ATOM 90 N PHE A 6 15.881 1.628 -2.315 1.00 74.32 N ATOM 91 CA PHE A 6 15.964 3.079 -2.194 1.00 34.42 C ATOM 92 C PHE A 6 14.583 3.685 -1.963 1.00 74.00 C ATOM 93 O PHE A 6 14.456 4.870 -1.659 1.00 11.23 O ATOM 94 CB PHE A 6 16.594 3.681 -3.451 1.00 2.52 C ATOM 95 CG PHE A 6 17.876 3.012 -3.859 1.00 13.45 C ATOM 96 CD1 PHE A 6 19.056 3.274 -3.181 1.00 55.30 C ATOM 97 CD2 PHE A 6 17.900 2.122 -4.920 1.00 24.12 C ATOM 98 CE1 PHE A 6 20.236 2.660 -3.553 1.00 44.04 C ATOM 99 CE2 PHE A 6 19.078 1.504 -5.296 1.00 40.34 C ATOM 100 CZ PHE A 6 20.248 1.775 -4.613 1.00 73.43 C ATOM 0 H PHE A 6 15.934 1.281 -3.273 1.00 74.32 H new ATOM 0 HA PHE A 6 16.592 3.312 -1.334 1.00 34.42 H new ATOM 0 HB2 PHE A 6 15.881 3.614 -4.273 1.00 2.52 H new ATOM 0 HB3 PHE A 6 16.785 4.741 -3.280 1.00 2.52 H new ATOM 0 HD1 PHE A 6 19.053 3.966 -2.352 1.00 55.30 H new ATOM 0 HD2 PHE A 6 16.989 1.909 -5.459 1.00 24.12 H new ATOM 0 HE1 PHE A 6 21.148 2.872 -3.015 1.00 44.04 H new ATOM 0 HE2 PHE A 6 19.084 0.810 -6.123 1.00 40.34 H new ATOM 0 HZ PHE A 6 21.170 1.296 -4.907 1.00 73.43 H new ATOM 110 N GLY A 7 13.549 2.862 -2.111 1.00 71.20 N ATOM 111 CA GLY A 7 12.191 3.334 -1.916 1.00 54.10 C ATOM 112 C GLY A 7 12.001 4.017 -0.576 1.00 41.43 C ATOM 113 O GLY A 7 11.805 5.230 -0.512 1.00 42.24 O ATOM 0 H GLY A 7 13.628 1.877 -2.363 1.00 71.20 H new ATOM 0 HA2 GLY A 7 11.933 4.030 -2.715 1.00 54.10 H new ATOM 0 HA3 GLY A 7 11.503 2.492 -1.992 1.00 54.10 H new ATOM 117 N GLY A 8 12.058 3.236 0.498 1.00 12.22 N ATOM 118 CA GLY A 8 11.887 3.791 1.828 1.00 22.14 C ATOM 119 C GLY A 8 10.553 3.419 2.445 1.00 63.11 C ATOM 120 O GLY A 8 9.508 3.548 1.807 1.00 41.33 O ATOM 0 H GLY A 8 12.219 2.229 0.471 1.00 12.22 H new ATOM 0 HA2 GLY A 8 12.693 3.438 2.472 1.00 22.14 H new ATOM 0 HA3 GLY A 8 11.971 4.877 1.779 1.00 22.14 H new ATOM 124 N CYS A 9 10.588 2.954 3.689 1.00 34.51 N ATOM 125 CA CYS A 9 9.373 2.559 4.392 1.00 10.02 C ATOM 126 C CYS A 9 9.579 2.609 5.903 1.00 32.54 C ATOM 127 O CYS A 9 10.660 2.950 6.382 1.00 2.32 O ATOM 128 CB CYS A 9 8.949 1.151 3.970 1.00 32.11 C ATOM 129 SG CYS A 9 10.319 -0.048 3.897 1.00 13.33 S ATOM 0 H CYS A 9 11.445 2.841 4.231 1.00 34.51 H new ATOM 0 HA CYS A 9 8.584 3.263 4.127 1.00 10.02 H new ATOM 0 HB2 CYS A 9 8.197 0.785 4.669 1.00 32.11 H new ATOM 0 HB3 CYS A 9 8.475 1.204 2.990 1.00 32.11 H new ATOM 134 N SER A 10 8.534 2.265 6.649 1.00 34.31 N ATOM 135 CA SER A 10 8.598 2.273 8.106 1.00 51.12 C ATOM 136 C SER A 10 8.540 0.853 8.660 1.00 34.04 C ATOM 137 O SER A 10 9.008 0.587 9.768 1.00 54.45 O ATOM 138 CB SER A 10 7.452 3.106 8.683 1.00 34.33 C ATOM 139 OG SER A 10 7.536 3.179 10.096 1.00 74.30 O ATOM 0 H SER A 10 7.633 1.977 6.268 1.00 34.31 H new ATOM 0 HA SER A 10 9.547 2.721 8.401 1.00 51.12 H new ATOM 0 HB2 SER A 10 7.480 4.111 8.261 1.00 34.33 H new ATOM 0 HB3 SER A 10 6.497 2.666 8.394 1.00 34.33 H new ATOM 0 HG SER A 10 6.793 3.718 10.440 1.00 74.30 H new ATOM 145 N SER A 11 7.961 -0.056 7.882 1.00 23.21 N ATOM 146 CA SER A 11 7.838 -1.449 8.296 1.00 75.03 C ATOM 147 C SER A 11 8.285 -2.389 7.180 1.00 2.23 C ATOM 148 O SER A 11 8.398 -1.988 6.021 1.00 4.54 O ATOM 149 CB SER A 11 6.392 -1.759 8.690 1.00 23.42 C ATOM 150 OG SER A 11 6.007 -1.020 9.836 1.00 35.31 O ATOM 0 H SER A 11 7.570 0.147 6.962 1.00 23.21 H new ATOM 0 HA SER A 11 8.485 -1.605 9.159 1.00 75.03 H new ATOM 0 HB2 SER A 11 5.727 -1.522 7.860 1.00 23.42 H new ATOM 0 HB3 SER A 11 6.286 -2.826 8.889 1.00 23.42 H new ATOM 0 HG SER A 11 5.079 -1.234 10.067 1.00 35.31 H new ATOM 156 N THR A 12 8.539 -3.644 7.538 1.00 1.35 N ATOM 157 CA THR A 12 8.976 -4.641 6.570 1.00 34.50 C ATOM 158 C THR A 12 7.840 -5.027 5.629 1.00 65.34 C ATOM 159 O THR A 12 8.077 -5.482 4.509 1.00 10.32 O ATOM 160 CB THR A 12 9.502 -5.910 7.268 1.00 13.34 C ATOM 161 OG1 THR A 12 8.473 -6.482 8.084 1.00 63.32 O ATOM 162 CG2 THR A 12 10.717 -5.591 8.126 1.00 41.42 C ATOM 0 H THR A 12 8.449 -3.994 8.492 1.00 1.35 H new ATOM 0 HA THR A 12 9.785 -4.190 5.995 1.00 34.50 H new ATOM 0 HB THR A 12 9.797 -6.625 6.500 1.00 13.34 H new ATOM 0 HG1 THR A 12 8.814 -7.289 8.523 1.00 63.32 H new ATOM 0 HG21 THR A 12 11.071 -6.502 8.609 1.00 41.42 H new ATOM 0 HG22 THR A 12 11.509 -5.182 7.498 1.00 41.42 H new ATOM 0 HG23 THR A 12 10.443 -4.860 8.887 1.00 41.42 H new ATOM 170 N SER A 13 6.607 -4.843 6.089 1.00 3.11 N ATOM 171 CA SER A 13 5.435 -5.175 5.288 1.00 13.13 C ATOM 172 C SER A 13 5.433 -4.394 3.978 1.00 52.41 C ATOM 173 O SER A 13 4.800 -4.798 3.002 1.00 25.21 O ATOM 174 CB SER A 13 4.155 -4.880 6.073 1.00 31.00 C ATOM 175 OG SER A 13 3.948 -3.484 6.206 1.00 63.43 O ATOM 0 H SER A 13 6.394 -4.466 7.012 1.00 3.11 H new ATOM 0 HA SER A 13 5.474 -6.239 5.056 1.00 13.13 H new ATOM 0 HB2 SER A 13 3.302 -5.331 5.566 1.00 31.00 H new ATOM 0 HB3 SER A 13 4.217 -5.337 7.061 1.00 31.00 H new ATOM 0 HG SER A 13 3.123 -3.322 6.710 1.00 63.43 H new ATOM 181 N ASP A 14 6.145 -3.272 3.964 1.00 34.13 N ATOM 182 CA ASP A 14 6.227 -2.433 2.774 1.00 31.13 C ATOM 183 C ASP A 14 7.090 -3.093 1.703 1.00 11.41 C ATOM 184 O ASP A 14 6.770 -3.042 0.515 1.00 43.40 O ATOM 185 CB ASP A 14 6.796 -1.059 3.131 1.00 25.33 C ATOM 186 CG ASP A 14 6.189 0.053 2.299 1.00 1.24 C ATOM 187 OD1 ASP A 14 6.495 0.125 1.091 1.00 22.40 O ATOM 188 OD2 ASP A 14 5.408 0.853 2.857 1.00 4.00 O ATOM 0 H ASP A 14 6.674 -2.923 4.763 1.00 34.13 H new ATOM 0 HA ASP A 14 5.220 -2.308 2.377 1.00 31.13 H new ATOM 0 HB2 ASP A 14 6.617 -0.858 4.187 1.00 25.33 H new ATOM 0 HB3 ASP A 14 7.876 -1.068 2.987 1.00 25.33 H new ATOM 193 N CYS A 15 8.186 -3.711 2.131 1.00 13.40 N ATOM 194 CA CYS A 15 9.096 -4.379 1.210 1.00 64.04 C ATOM 195 C CYS A 15 8.435 -5.604 0.584 1.00 42.42 C ATOM 196 O CYS A 15 8.128 -6.577 1.272 1.00 24.33 O ATOM 197 CB CYS A 15 10.378 -4.793 1.936 1.00 14.03 C ATOM 198 SG CYS A 15 11.330 -3.398 2.618 1.00 40.55 S ATOM 0 H CYS A 15 8.465 -3.763 3.111 1.00 13.40 H new ATOM 0 HA CYS A 15 9.347 -3.677 0.415 1.00 64.04 H new ATOM 0 HB2 CYS A 15 10.120 -5.474 2.747 1.00 14.03 H new ATOM 0 HB3 CYS A 15 11.012 -5.348 1.244 1.00 14.03 H new ATOM 203 N CYS A 16 8.219 -5.548 -0.726 1.00 53.41 N ATOM 204 CA CYS A 16 7.594 -6.651 -1.446 1.00 41.43 C ATOM 205 C CYS A 16 8.534 -7.205 -2.513 1.00 54.13 C ATOM 206 O CYS A 16 8.269 -8.251 -3.107 1.00 5.31 O ATOM 207 CB CYS A 16 6.286 -6.190 -2.092 1.00 41.34 C ATOM 208 SG CYS A 16 5.138 -5.367 -0.942 1.00 41.41 S ATOM 0 H CYS A 16 8.468 -4.750 -1.311 1.00 53.41 H new ATOM 0 HA CYS A 16 7.378 -7.444 -0.730 1.00 41.43 H new ATOM 0 HB2 CYS A 16 6.518 -5.506 -2.908 1.00 41.34 H new ATOM 0 HB3 CYS A 16 5.786 -7.053 -2.531 1.00 41.34 H new ATOM 213 N LYS A 17 9.632 -6.497 -2.752 1.00 42.40 N ATOM 214 CA LYS A 17 10.613 -6.917 -3.746 1.00 1.43 C ATOM 215 C LYS A 17 11.733 -7.724 -3.097 1.00 72.53 C ATOM 216 O LYS A 17 12.899 -7.599 -3.472 1.00 23.33 O ATOM 217 CB LYS A 17 11.198 -5.697 -4.462 1.00 23.32 C ATOM 218 CG LYS A 17 10.298 -5.142 -5.551 1.00 53.43 C ATOM 219 CD LYS A 17 10.507 -5.865 -6.871 1.00 44.10 C ATOM 220 CE LYS A 17 9.724 -5.208 -7.997 1.00 73.42 C ATOM 221 NZ LYS A 17 9.678 -6.065 -9.214 1.00 64.23 N ATOM 0 H LYS A 17 9.865 -5.629 -2.271 1.00 42.40 H new ATOM 0 HA LYS A 17 10.107 -7.551 -4.475 1.00 1.43 H new ATOM 0 HB2 LYS A 17 11.392 -4.914 -3.729 1.00 23.32 H new ATOM 0 HB3 LYS A 17 12.159 -5.969 -4.900 1.00 23.32 H new ATOM 0 HG2 LYS A 17 9.256 -5.235 -5.245 1.00 53.43 H new ATOM 0 HG3 LYS A 17 10.498 -4.079 -5.682 1.00 53.43 H new ATOM 0 HD2 LYS A 17 11.568 -5.871 -7.120 1.00 44.10 H new ATOM 0 HD3 LYS A 17 10.198 -6.905 -6.770 1.00 44.10 H new ATOM 0 HE2 LYS A 17 8.708 -5.001 -7.660 1.00 73.42 H new ATOM 0 HE3 LYS A 17 10.180 -4.249 -8.245 1.00 73.42 H new ATOM 0 HZ1 LYS A 17 9.136 -5.582 -9.958 1.00 64.23 H new ATOM 0 HZ2 LYS A 17 10.646 -6.242 -9.551 1.00 64.23 H new ATOM 0 HZ3 LYS A 17 9.220 -6.970 -8.984 1.00 64.23 H new ATOM 235 N HIS A 18 11.371 -8.554 -2.124 1.00 74.41 N ATOM 236 CA HIS A 18 12.345 -9.385 -1.425 1.00 41.42 C ATOM 237 C HIS A 18 13.354 -8.522 -0.673 1.00 41.23 C ATOM 238 O HIS A 18 14.556 -8.789 -0.700 1.00 4.54 O ATOM 239 CB HIS A 18 13.073 -10.296 -2.414 1.00 34.00 C ATOM 240 CG HIS A 18 12.152 -11.042 -3.330 1.00 51.43 C ATOM 241 ND1 HIS A 18 11.827 -12.370 -3.153 1.00 41.12 N ATOM 242 CD2 HIS A 18 11.484 -10.637 -4.436 1.00 1.32 C ATOM 243 CE1 HIS A 18 11.001 -12.750 -4.111 1.00 72.32 C ATOM 244 NE2 HIS A 18 10.776 -11.717 -4.903 1.00 3.15 N ATOM 0 H HIS A 18 10.410 -8.669 -1.802 1.00 74.41 H new ATOM 0 HA HIS A 18 11.809 -10.001 -0.703 1.00 41.42 H new ATOM 0 HB2 HIS A 18 13.759 -9.695 -3.012 1.00 34.00 H new ATOM 0 HB3 HIS A 18 13.678 -11.012 -1.858 1.00 34.00 H new ATOM 0 HD2 HIS A 18 11.504 -9.648 -4.870 1.00 1.32 H new ATOM 0 HE1 HIS A 18 10.581 -13.738 -4.227 1.00 72.32 H new ATOM 0 HE2 HIS A 18 10.175 -11.721 -5.727 1.00 3.15 H new ATOM 252 N LEU A 19 12.858 -7.487 -0.005 1.00 11.33 N ATOM 253 CA LEU A 19 13.716 -6.584 0.754 1.00 1.43 C ATOM 254 C LEU A 19 13.292 -6.532 2.219 1.00 42.34 C ATOM 255 O LEU A 19 12.193 -6.957 2.572 1.00 33.43 O ATOM 256 CB LEU A 19 13.674 -5.179 0.149 1.00 32.32 C ATOM 257 CG LEU A 19 14.055 -5.073 -1.328 1.00 32.12 C ATOM 258 CD1 LEU A 19 13.156 -4.075 -2.041 1.00 35.23 C ATOM 259 CD2 LEU A 19 15.517 -4.676 -1.474 1.00 74.03 C ATOM 0 H LEU A 19 11.866 -7.252 0.027 1.00 11.33 H new ATOM 0 HA LEU A 19 14.736 -6.964 0.703 1.00 1.43 H new ATOM 0 HB2 LEU A 19 12.667 -4.782 0.273 1.00 32.32 H new ATOM 0 HB3 LEU A 19 14.343 -4.538 0.723 1.00 32.32 H new ATOM 0 HG LEU A 19 13.916 -6.050 -1.790 1.00 32.12 H new ATOM 0 HD11 LEU A 19 13.442 -4.013 -3.091 1.00 35.23 H new ATOM 0 HD12 LEU A 19 12.119 -4.402 -1.966 1.00 35.23 H new ATOM 0 HD13 LEU A 19 13.262 -3.094 -1.578 1.00 35.23 H new ATOM 0 HD21 LEU A 19 15.771 -4.605 -2.532 1.00 74.03 H new ATOM 0 HD22 LEU A 19 15.681 -3.710 -0.996 1.00 74.03 H new ATOM 0 HD23 LEU A 19 16.147 -5.428 -0.999 1.00 74.03 H new ATOM 271 N SER A 20 14.171 -6.005 3.065 1.00 21.45 N ATOM 272 CA SER A 20 13.889 -5.899 4.492 1.00 33.01 C ATOM 273 C SER A 20 13.952 -4.446 4.952 1.00 51.55 C ATOM 274 O SER A 20 14.995 -3.798 4.860 1.00 42.12 O ATOM 275 CB SER A 20 14.881 -6.743 5.294 1.00 0.14 C ATOM 276 OG SER A 20 14.530 -8.115 5.258 1.00 34.30 O ATOM 0 H SER A 20 15.084 -5.645 2.787 1.00 21.45 H new ATOM 0 HA SER A 20 12.880 -6.274 4.666 1.00 33.01 H new ATOM 0 HB2 SER A 20 15.885 -6.611 4.891 1.00 0.14 H new ATOM 0 HB3 SER A 20 14.905 -6.398 6.328 1.00 0.14 H new ATOM 0 HG SER A 20 14.960 -8.582 6.004 1.00 34.30 H new ATOM 282 N CYS A 21 12.828 -3.939 5.446 1.00 13.43 N ATOM 283 CA CYS A 21 12.753 -2.562 5.920 1.00 14.03 C ATOM 284 C CYS A 21 13.402 -2.424 7.294 1.00 11.53 C ATOM 285 O CYS A 21 12.883 -2.927 8.291 1.00 63.12 O ATOM 286 CB CYS A 21 11.295 -2.101 5.984 1.00 30.41 C ATOM 287 SG CYS A 21 11.067 -0.316 5.704 1.00 14.25 S ATOM 0 H CYS A 21 11.956 -4.461 5.529 1.00 13.43 H new ATOM 0 HA CYS A 21 13.296 -1.932 5.216 1.00 14.03 H new ATOM 0 HB2 CYS A 21 10.718 -2.651 5.241 1.00 30.41 H new ATOM 0 HB3 CYS A 21 10.886 -2.360 6.960 1.00 30.41 H new ATOM 292 N ARG A 22 14.539 -1.737 7.339 1.00 62.44 N ATOM 293 CA ARG A 22 15.260 -1.533 8.589 1.00 30.33 C ATOM 294 C ARG A 22 14.597 -0.444 9.428 1.00 72.25 C ATOM 295 O ARG A 22 14.258 0.625 8.919 1.00 25.43 O ATOM 296 CB ARG A 22 16.716 -1.159 8.308 1.00 25.41 C ATOM 297 CG ARG A 22 17.441 -2.158 7.420 1.00 51.41 C ATOM 298 CD ARG A 22 17.946 -3.349 8.218 1.00 23.20 C ATOM 299 NE ARG A 22 18.851 -2.945 9.291 1.00 64.43 N ATOM 300 CZ ARG A 22 20.101 -2.545 9.086 1.00 42.31 C ATOM 301 NH1 ARG A 22 20.591 -2.494 7.855 1.00 63.10 N ATOM 302 NH2 ARG A 22 20.863 -2.193 10.114 1.00 63.04 N ATOM 0 H ARG A 22 14.981 -1.312 6.524 1.00 62.44 H new ATOM 0 HA ARG A 22 15.234 -2.467 9.150 1.00 30.33 H new ATOM 0 HB2 ARG A 22 16.745 -0.177 7.835 1.00 25.41 H new ATOM 0 HB3 ARG A 22 17.249 -1.073 9.255 1.00 25.41 H new ATOM 0 HG2 ARG A 22 16.768 -2.504 6.635 1.00 51.41 H new ATOM 0 HG3 ARG A 22 18.280 -1.667 6.927 1.00 51.41 H new ATOM 0 HD2 ARG A 22 17.098 -3.887 8.642 1.00 23.20 H new ATOM 0 HD3 ARG A 22 18.461 -4.040 7.551 1.00 23.20 H new ATOM 0 HE ARG A 22 18.504 -2.971 10.250 1.00 64.43 H new ATOM 0 HH11 ARG A 22 20.008 -2.762 7.062 1.00 63.10 H new ATOM 0 HH12 ARG A 22 21.551 -2.186 7.701 1.00 63.10 H new ATOM 0 HH21 ARG A 22 20.489 -2.230 11.062 1.00 63.04 H new ATOM 0 HH22 ARG A 22 21.823 -1.886 9.956 1.00 63.04 H new ATOM 316 N SER A 23 14.414 -0.724 10.714 1.00 12.10 N ATOM 317 CA SER A 23 13.787 0.230 11.622 1.00 61.21 C ATOM 318 C SER A 23 14.764 1.338 12.005 1.00 72.42 C ATOM 319 O SER A 23 14.399 2.291 12.694 1.00 65.42 O ATOM 320 CB SER A 23 13.289 -0.484 12.880 1.00 13.42 C ATOM 321 OG SER A 23 14.113 -1.591 13.199 1.00 62.21 O ATOM 0 H SER A 23 14.691 -1.603 11.151 1.00 12.10 H new ATOM 0 HA SER A 23 12.938 0.680 11.108 1.00 61.21 H new ATOM 0 HB2 SER A 23 13.274 0.215 13.716 1.00 13.42 H new ATOM 0 HB3 SER A 23 12.264 -0.822 12.728 1.00 13.42 H new ATOM 0 HG SER A 23 13.774 -2.029 14.008 1.00 62.21 H new ATOM 327 N ASP A 24 16.006 1.205 11.553 1.00 71.40 N ATOM 328 CA ASP A 24 17.036 2.194 11.846 1.00 23.04 C ATOM 329 C ASP A 24 17.014 3.322 10.820 1.00 1.52 C ATOM 330 O ASP A 24 16.829 4.488 11.169 1.00 5.44 O ATOM 331 CB ASP A 24 18.416 1.534 11.867 1.00 31.03 C ATOM 332 CG ASP A 24 19.488 2.451 12.421 1.00 2.42 C ATOM 333 OD1 ASP A 24 19.169 3.618 12.730 1.00 14.30 O ATOM 334 OD2 ASP A 24 20.647 2.003 12.545 1.00 24.11 O ATOM 0 H ASP A 24 16.324 0.422 10.982 1.00 71.40 H new ATOM 0 HA ASP A 24 16.829 2.617 12.829 1.00 23.04 H new ATOM 0 HB2 ASP A 24 18.372 0.626 12.469 1.00 31.03 H new ATOM 0 HB3 ASP A 24 18.687 1.233 10.855 1.00 31.03 H new ATOM 339 N TRP A 25 17.204 2.968 9.555 1.00 62.23 N ATOM 340 CA TRP A 25 17.207 3.951 8.478 1.00 41.34 C ATOM 341 C TRP A 25 15.812 4.111 7.883 1.00 44.51 C ATOM 342 O TRP A 25 15.544 5.064 7.151 1.00 41.23 O ATOM 343 CB TRP A 25 18.196 3.540 7.386 1.00 23.30 C ATOM 344 CG TRP A 25 19.588 4.042 7.625 1.00 12.51 C ATOM 345 CD1 TRP A 25 20.384 3.770 8.701 1.00 62.15 C ATOM 346 CD2 TRP A 25 20.345 4.906 6.771 1.00 45.31 C ATOM 347 NE1 TRP A 25 21.591 4.412 8.566 1.00 5.43 N ATOM 348 CE2 TRP A 25 21.593 5.115 7.391 1.00 41.33 C ATOM 349 CE3 TRP A 25 20.092 5.522 5.542 1.00 25.31 C ATOM 350 CZ2 TRP A 25 22.582 5.914 6.822 1.00 14.45 C ATOM 351 CZ3 TRP A 25 21.074 6.315 4.980 1.00 65.34 C ATOM 352 CH2 TRP A 25 22.307 6.505 5.619 1.00 72.21 C ATOM 0 H TRP A 25 17.358 2.007 9.249 1.00 62.23 H new ATOM 0 HA TRP A 25 17.516 4.909 8.896 1.00 41.34 H new ATOM 0 HB2 TRP A 25 18.217 2.452 7.315 1.00 23.30 H new ATOM 0 HB3 TRP A 25 17.842 3.915 6.426 1.00 23.30 H new ATOM 0 HD1 TRP A 25 20.106 3.143 9.535 1.00 62.15 H new ATOM 0 HE1 TRP A 25 22.361 4.372 9.233 1.00 5.43 H new ATOM 0 HE3 TRP A 25 19.146 5.381 5.041 1.00 25.31 H new ATOM 0 HZ2 TRP A 25 23.532 6.062 7.313 1.00 14.45 H new ATOM 0 HZ3 TRP A 25 20.888 6.797 4.032 1.00 65.34 H new ATOM 0 HH2 TRP A 25 23.054 7.130 5.153 1.00 72.21 H new ATOM 363 N LYS A 26 14.927 3.174 8.202 1.00 74.10 N ATOM 364 CA LYS A 26 13.558 3.211 7.701 1.00 51.33 C ATOM 365 C LYS A 26 13.531 3.070 6.182 1.00 34.42 C ATOM 366 O LYS A 26 12.909 3.872 5.485 1.00 33.23 O ATOM 367 CB LYS A 26 12.877 4.518 8.114 1.00 42.22 C ATOM 368 CG LYS A 26 13.106 4.890 9.569 1.00 71.43 C ATOM 369 CD LYS A 26 12.107 5.933 10.042 1.00 63.25 C ATOM 370 CE LYS A 26 12.042 5.994 11.560 1.00 43.21 C ATOM 371 NZ LYS A 26 13.098 6.880 12.125 1.00 73.11 N ATOM 0 H LYS A 26 15.133 2.378 8.806 1.00 74.10 H new ATOM 0 HA LYS A 26 13.015 2.372 8.137 1.00 51.33 H new ATOM 0 HB2 LYS A 26 13.243 5.325 7.479 1.00 42.22 H new ATOM 0 HB3 LYS A 26 11.805 4.432 7.934 1.00 42.22 H new ATOM 0 HG2 LYS A 26 13.024 3.998 10.191 1.00 71.43 H new ATOM 0 HG3 LYS A 26 14.119 5.273 9.692 1.00 71.43 H new ATOM 0 HD2 LYS A 26 12.386 6.911 9.649 1.00 63.25 H new ATOM 0 HD3 LYS A 26 11.120 5.700 9.644 1.00 63.25 H new ATOM 0 HE2 LYS A 26 11.061 6.356 11.867 1.00 43.21 H new ATOM 0 HE3 LYS A 26 12.153 4.990 11.969 1.00 43.21 H new ATOM 0 HZ1 LYS A 26 13.020 6.895 13.162 1.00 73.11 H new ATOM 0 HZ2 LYS A 26 14.035 6.520 11.853 1.00 73.11 H new ATOM 0 HZ3 LYS A 26 12.977 7.844 11.755 1.00 73.11 H new ATOM 385 N TYR A 27 14.207 2.044 5.676 1.00 11.42 N ATOM 386 CA TYR A 27 14.261 1.798 4.240 1.00 13.40 C ATOM 387 C TYR A 27 14.471 0.316 3.949 1.00 61.33 C ATOM 388 O TYR A 27 15.003 -0.423 4.778 1.00 11.01 O ATOM 389 CB TYR A 27 15.383 2.619 3.602 1.00 0.15 C ATOM 390 CG TYR A 27 16.752 1.996 3.758 1.00 50.22 C ATOM 391 CD1 TYR A 27 17.234 1.634 5.009 1.00 23.14 C ATOM 392 CD2 TYR A 27 17.563 1.769 2.652 1.00 12.15 C ATOM 393 CE1 TYR A 27 18.485 1.065 5.156 1.00 53.31 C ATOM 394 CE2 TYR A 27 18.814 1.200 2.789 1.00 20.43 C ATOM 395 CZ TYR A 27 19.271 0.850 4.043 1.00 34.10 C ATOM 396 OH TYR A 27 20.516 0.282 4.185 1.00 42.44 O ATOM 0 H TYR A 27 14.725 1.370 6.239 1.00 11.42 H new ATOM 0 HA TYR A 27 13.307 2.103 3.809 1.00 13.40 H new ATOM 0 HB2 TYR A 27 15.170 2.747 2.541 1.00 0.15 H new ATOM 0 HB3 TYR A 27 15.393 3.614 4.048 1.00 0.15 H new ATOM 0 HD1 TYR A 27 16.621 1.800 5.882 1.00 23.14 H new ATOM 0 HD2 TYR A 27 17.209 2.042 1.669 1.00 12.15 H new ATOM 0 HE1 TYR A 27 18.845 0.790 6.136 1.00 53.31 H new ATOM 0 HE2 TYR A 27 19.431 1.030 1.919 1.00 20.43 H new ATOM 0 HH TYR A 27 20.940 0.198 3.305 1.00 42.44 H new ATOM 406 N CYS A 28 14.050 -0.113 2.764 1.00 61.24 N ATOM 407 CA CYS A 28 14.191 -1.507 2.360 1.00 43.12 C ATOM 408 C CYS A 28 15.662 -1.884 2.211 1.00 45.20 C ATOM 409 O CYS A 28 16.511 -1.028 1.963 1.00 1.34 O ATOM 410 CB CYS A 28 13.454 -1.755 1.042 1.00 20.24 C ATOM 411 SG CYS A 28 11.666 -2.047 1.234 1.00 22.25 S ATOM 0 H CYS A 28 13.608 0.485 2.066 1.00 61.24 H new ATOM 0 HA CYS A 28 13.751 -2.131 3.138 1.00 43.12 H new ATOM 0 HB2 CYS A 28 13.603 -0.896 0.388 1.00 20.24 H new ATOM 0 HB3 CYS A 28 13.901 -2.616 0.545 1.00 20.24 H new ATOM 416 N ALA A 29 15.956 -3.171 2.363 1.00 2.15 N ATOM 417 CA ALA A 29 17.323 -3.662 2.244 1.00 44.11 C ATOM 418 C ALA A 29 17.370 -4.973 1.466 1.00 51.41 C ATOM 419 O ALA A 29 16.496 -5.827 1.618 1.00 44.52 O ATOM 420 CB ALA A 29 17.942 -3.842 3.622 1.00 0.33 C ATOM 0 H ALA A 29 15.265 -3.893 2.569 1.00 2.15 H new ATOM 0 HA ALA A 29 17.901 -2.921 1.692 1.00 44.11 H new ATOM 0 HB1 ALA A 29 18.963 -4.209 3.517 1.00 0.33 H new ATOM 0 HB2 ALA A 29 17.952 -2.885 4.144 1.00 0.33 H new ATOM 0 HB3 ALA A 29 17.355 -4.561 4.194 1.00 0.33 H new ATOM 426 N TRP A 30 18.393 -5.124 0.633 1.00 21.40 N ATOM 427 CA TRP A 30 18.552 -6.332 -0.170 1.00 3.24 C ATOM 428 C TRP A 30 19.031 -7.497 0.689 1.00 21.11 C ATOM 429 O TRP A 30 19.470 -7.305 1.823 1.00 33.23 O ATOM 430 CB TRP A 30 19.540 -6.084 -1.311 1.00 12.31 C ATOM 431 CG TRP A 30 18.874 -5.725 -2.605 1.00 62.10 C ATOM 432 CD1 TRP A 30 19.173 -4.667 -3.415 1.00 0.44 C ATOM 433 CD2 TRP A 30 17.796 -6.424 -3.237 1.00 23.32 C ATOM 434 NE1 TRP A 30 18.346 -4.666 -4.512 1.00 12.32 N ATOM 435 CE2 TRP A 30 17.493 -5.734 -4.427 1.00 32.22 C ATOM 436 CE3 TRP A 30 17.059 -7.567 -2.914 1.00 65.05 C ATOM 437 CZ2 TRP A 30 16.484 -6.150 -5.292 1.00 20.14 C ATOM 438 CZ3 TRP A 30 16.058 -7.978 -3.774 1.00 24.43 C ATOM 439 CH2 TRP A 30 15.778 -7.272 -4.951 1.00 65.11 C ATOM 0 H TRP A 30 19.124 -4.426 0.496 1.00 21.40 H new ATOM 0 HA TRP A 30 17.580 -6.590 -0.590 1.00 3.24 H new ATOM 0 HB2 TRP A 30 20.220 -5.281 -1.025 1.00 12.31 H new ATOM 0 HB3 TRP A 30 20.146 -6.978 -1.458 1.00 12.31 H new ATOM 0 HD1 TRP A 30 19.946 -3.938 -3.222 1.00 0.44 H new ATOM 0 HE1 TRP A 30 18.364 -3.981 -5.267 1.00 12.32 H new ATOM 0 HE3 TRP A 30 17.268 -8.119 -2.009 1.00 65.05 H new ATOM 0 HZ2 TRP A 30 16.266 -5.607 -6.200 1.00 20.14 H new ATOM 0 HZ3 TRP A 30 15.481 -8.859 -3.534 1.00 24.43 H new ATOM 0 HH2 TRP A 30 14.990 -7.620 -5.602 1.00 65.11 H new ATOM 450 N ASP A 31 18.944 -8.704 0.142 1.00 63.42 N ATOM 451 CA ASP A 31 19.370 -9.901 0.858 1.00 24.12 C ATOM 452 C ASP A 31 18.719 -9.970 2.236 1.00 61.40 C ATOM 453 O ASP A 31 19.350 -10.371 3.213 1.00 64.42 O ATOM 454 CB ASP A 31 20.893 -9.922 0.999 1.00 63.24 C ATOM 455 CG ASP A 31 21.599 -9.531 -0.285 1.00 75.42 C ATOM 456 OD1 ASP A 31 21.790 -10.413 -1.148 1.00 51.05 O ATOM 457 OD2 ASP A 31 21.960 -8.344 -0.426 1.00 71.24 O ATOM 0 H ASP A 31 18.582 -8.880 -0.795 1.00 63.42 H new ATOM 0 HA ASP A 31 19.054 -10.771 0.282 1.00 24.12 H new ATOM 0 HB2 ASP A 31 21.191 -9.240 1.796 1.00 63.24 H new ATOM 0 HB3 ASP A 31 21.214 -10.920 1.297 1.00 63.24 H new ATOM 462 N GLY A 32 17.451 -9.575 2.306 1.00 24.45 N ATOM 463 CA GLY A 32 16.736 -9.599 3.569 1.00 61.31 C ATOM 464 C GLY A 32 17.397 -8.737 4.626 1.00 12.10 C ATOM 465 O GLY A 32 17.925 -7.666 4.324 1.00 21.13 O ATOM 0 H GLY A 32 16.907 -9.239 1.511 1.00 24.45 H new ATOM 0 HA2 GLY A 32 15.714 -9.255 3.411 1.00 61.31 H new ATOM 0 HA3 GLY A 32 16.674 -10.626 3.929 1.00 61.31 H new