USER MOD reduce.3.24.130724 H: found=0, std=0, add=266, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 266 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 1 SER N :NH3+ 141:sc= 0.199 (180deg=0.0228) USER MOD Single : A 1 SER OG : rot 180:sc= 0.103 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 13 CYS SG : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 89:sc= 0.417 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -19.180 5.378 9.236 1.00 10.00 N ATOM 2 CA SER A 1 -18.427 5.983 8.095 1.00 10.00 C ATOM 3 C SER A 1 -19.308 6.030 6.839 1.00 10.00 C ATOM 4 O SER A 1 -19.589 7.089 6.312 1.00 10.00 O ATOM 5 CB SER A 1 -17.220 5.067 7.869 1.00 10.00 C ATOM 6 OG SER A 1 -16.575 4.822 9.112 1.00 10.00 O ATOM 0 H1 SER A 1 -18.544 4.768 9.787 1.00 10.00 H new ATOM 0 H2 SER A 1 -19.550 6.134 9.847 1.00 10.00 H new ATOM 0 H3 SER A 1 -19.971 4.811 8.868 1.00 10.00 H new ATOM 0 HA SER A 1 -18.122 7.007 8.308 1.00 10.00 H new ATOM 0 HB2 SER A 1 -17.542 4.126 7.422 1.00 10.00 H new ATOM 0 HB3 SER A 1 -16.523 5.530 7.170 1.00 10.00 H new ATOM 0 HG SER A 1 -15.803 4.235 8.970 1.00 10.00 H new ATOM 14 N GLY A 2 -19.742 4.889 6.358 1.00 10.00 N ATOM 15 CA GLY A 2 -20.601 4.861 5.136 1.00 10.00 C ATOM 16 C GLY A 2 -20.235 3.645 4.279 1.00 10.00 C ATOM 17 O GLY A 2 -19.615 2.709 4.748 1.00 10.00 O ATOM 0 H GLY A 2 -19.537 3.975 6.762 1.00 10.00 H new ATOM 0 HA2 GLY A 2 -21.653 4.816 5.419 1.00 10.00 H new ATOM 0 HA3 GLY A 2 -20.465 5.778 4.562 1.00 10.00 H new ATOM 21 N SER A 3 -20.615 3.653 3.024 1.00 10.00 N ATOM 22 CA SER A 3 -20.291 2.496 2.129 1.00 10.00 C ATOM 23 C SER A 3 -19.150 2.852 1.159 1.00 10.00 C ATOM 24 O SER A 3 -18.991 2.230 0.125 1.00 10.00 O ATOM 25 CB SER A 3 -21.584 2.218 1.358 1.00 10.00 C ATOM 26 OG SER A 3 -21.928 3.360 0.582 1.00 10.00 O ATOM 0 H SER A 3 -21.135 4.410 2.580 1.00 10.00 H new ATOM 0 HA SER A 3 -19.953 1.628 2.695 1.00 10.00 H new ATOM 0 HB2 SER A 3 -21.455 1.351 0.711 1.00 10.00 H new ATOM 0 HB3 SER A 3 -22.390 1.980 2.052 1.00 10.00 H new ATOM 0 HG SER A 3 -22.755 3.182 0.087 1.00 10.00 H new ATOM 32 N TRP A 4 -18.351 3.842 1.485 1.00 10.00 N ATOM 33 CA TRP A 4 -17.224 4.229 0.581 1.00 10.00 C ATOM 34 C TRP A 4 -15.889 3.701 1.126 1.00 10.00 C ATOM 35 O TRP A 4 -14.996 3.374 0.367 1.00 10.00 O ATOM 36 CB TRP A 4 -17.235 5.762 0.555 1.00 10.00 C ATOM 37 CG TRP A 4 -16.900 6.250 -0.821 1.00 10.00 C ATOM 38 CD1 TRP A 4 -17.353 5.703 -1.974 1.00 10.00 C ATOM 39 CD2 TRP A 4 -16.054 7.373 -1.208 1.00 10.00 C ATOM 40 NE1 TRP A 4 -16.835 6.414 -3.041 1.00 10.00 N ATOM 41 CE2 TRP A 4 -16.029 7.453 -2.621 1.00 10.00 C ATOM 42 CE3 TRP A 4 -15.313 8.319 -0.478 1.00 10.00 C ATOM 43 CZ2 TRP A 4 -15.295 8.437 -3.285 1.00 10.00 C ATOM 44 CZ3 TRP A 4 -14.573 9.310 -1.143 1.00 10.00 C ATOM 45 CH2 TRP A 4 -14.564 9.369 -2.544 1.00 10.00 C ATOM 0 H TRP A 4 -18.432 4.397 2.337 1.00 10.00 H new ATOM 0 HA TRP A 4 -17.339 3.808 -0.418 1.00 10.00 H new ATOM 0 HB2 TRP A 4 -18.216 6.133 0.853 1.00 10.00 H new ATOM 0 HB3 TRP A 4 -16.515 6.152 1.274 1.00 10.00 H new ATOM 0 HD1 TRP A 4 -18.012 4.850 -2.048 1.00 10.00 H new ATOM 0 HE1 TRP A 4 -17.025 6.197 -4.019 1.00 10.00 H new ATOM 0 HE3 TRP A 4 -15.313 8.283 0.601 1.00 10.00 H new ATOM 0 HZ2 TRP A 4 -15.292 8.478 -4.364 1.00 10.00 H new ATOM 0 HZ3 TRP A 4 -14.007 10.031 -0.572 1.00 10.00 H new ATOM 0 HH2 TRP A 4 -13.993 10.134 -3.049 1.00 10.00 H new ATOM 56 N LEU A 5 -15.748 3.609 2.432 1.00 10.00 N ATOM 57 CA LEU A 5 -14.468 3.091 3.017 1.00 10.00 C ATOM 58 C LEU A 5 -14.162 1.692 2.469 1.00 10.00 C ATOM 59 O LEU A 5 -13.022 1.360 2.210 1.00 10.00 O ATOM 60 CB LEU A 5 -14.699 3.037 4.534 1.00 10.00 C ATOM 61 CG LEU A 5 -13.513 3.676 5.273 1.00 10.00 C ATOM 62 CD1 LEU A 5 -12.197 3.062 4.783 1.00 10.00 C ATOM 63 CD2 LEU A 5 -13.499 5.186 5.014 1.00 10.00 C ATOM 0 H LEU A 5 -16.461 3.869 3.113 1.00 10.00 H new ATOM 0 HA LEU A 5 -13.619 3.726 2.763 1.00 10.00 H new ATOM 0 HB2 LEU A 5 -15.620 3.561 4.788 1.00 10.00 H new ATOM 0 HB3 LEU A 5 -14.822 2.002 4.854 1.00 10.00 H new ATOM 0 HG LEU A 5 -13.619 3.490 6.342 1.00 10.00 H new ATOM 0 HD11 LEU A 5 -11.362 3.521 5.312 1.00 10.00 H new ATOM 0 HD12 LEU A 5 -12.202 1.989 4.975 1.00 10.00 H new ATOM 0 HD13 LEU A 5 -12.089 3.239 3.713 1.00 10.00 H new ATOM 0 HD21 LEU A 5 -12.657 5.637 5.539 1.00 10.00 H new ATOM 0 HD22 LEU A 5 -13.401 5.371 3.944 1.00 10.00 H new ATOM 0 HD23 LEU A 5 -14.429 5.626 5.374 1.00 10.00 H new ATOM 75 N ARG A 6 -15.174 0.876 2.276 1.00 10.00 N ATOM 76 CA ARG A 6 -14.948 -0.500 1.725 1.00 10.00 C ATOM 77 C ARG A 6 -14.194 -0.409 0.390 1.00 10.00 C ATOM 78 O ARG A 6 -13.295 -1.182 0.122 1.00 10.00 O ATOM 79 CB ARG A 6 -16.357 -1.082 1.519 1.00 10.00 C ATOM 80 CG ARG A 6 -16.315 -2.243 0.516 1.00 10.00 C ATOM 81 CD ARG A 6 -16.608 -1.712 -0.894 1.00 10.00 C ATOM 82 NE ARG A 6 -16.937 -2.914 -1.713 1.00 10.00 N ATOM 83 CZ ARG A 6 -17.506 -2.767 -2.878 1.00 10.00 C ATOM 84 NH1 ARG A 6 -18.802 -2.618 -2.957 1.00 10.00 N ATOM 85 NH2 ARG A 6 -16.778 -2.766 -3.964 1.00 10.00 N ATOM 0 H ARG A 6 -16.148 1.105 2.477 1.00 10.00 H new ATOM 0 HA ARG A 6 -14.348 -1.124 2.387 1.00 10.00 H new ATOM 0 HB2 ARG A 6 -16.756 -1.430 2.472 1.00 10.00 H new ATOM 0 HB3 ARG A 6 -17.029 -0.304 1.157 1.00 10.00 H new ATOM 0 HG2 ARG A 6 -15.336 -2.723 0.539 1.00 10.00 H new ATOM 0 HG3 ARG A 6 -17.048 -3.001 0.790 1.00 10.00 H new ATOM 0 HD2 ARG A 6 -17.438 -1.006 -0.883 1.00 10.00 H new ATOM 0 HD3 ARG A 6 -15.746 -1.184 -1.301 1.00 10.00 H new ATOM 0 HE ARG A 6 -16.718 -3.847 -1.364 1.00 10.00 H new ATOM 0 HH11 ARG A 6 -19.368 -2.617 -2.108 1.00 10.00 H new ATOM 0 HH12 ARG A 6 -19.248 -2.503 -3.867 1.00 10.00 H new ATOM 0 HH21 ARG A 6 -15.766 -2.880 -3.900 1.00 10.00 H new ATOM 0 HH22 ARG A 6 -17.222 -2.651 -4.875 1.00 10.00 H new ATOM 99 N ASP A 7 -14.560 0.536 -0.442 1.00 10.00 N ATOM 100 CA ASP A 7 -13.875 0.694 -1.759 1.00 10.00 C ATOM 101 C ASP A 7 -12.535 1.419 -1.576 1.00 10.00 C ATOM 102 O ASP A 7 -11.553 1.093 -2.213 1.00 10.00 O ATOM 103 CB ASP A 7 -14.839 1.535 -2.603 1.00 10.00 C ATOM 104 CG ASP A 7 -15.478 0.659 -3.683 1.00 10.00 C ATOM 105 OD1 ASP A 7 -14.842 0.447 -4.700 1.00 10.00 O ATOM 106 OD2 ASP A 7 -16.595 0.213 -3.472 1.00 10.00 O ATOM 0 H ASP A 7 -15.307 1.207 -0.263 1.00 10.00 H new ATOM 0 HA ASP A 7 -13.651 -0.263 -2.230 1.00 10.00 H new ATOM 0 HB2 ASP A 7 -15.612 1.967 -1.967 1.00 10.00 H new ATOM 0 HB3 ASP A 7 -14.304 2.365 -3.064 1.00 10.00 H new ATOM 111 N ILE A 8 -12.491 2.399 -0.703 1.00 10.00 N ATOM 112 CA ILE A 8 -11.217 3.153 -0.466 1.00 10.00 C ATOM 113 C ILE A 8 -10.173 2.228 0.174 1.00 10.00 C ATOM 114 O ILE A 8 -9.051 2.135 -0.291 1.00 10.00 O ATOM 115 CB ILE A 8 -11.594 4.294 0.492 1.00 10.00 C ATOM 116 CG1 ILE A 8 -12.515 5.286 -0.229 1.00 10.00 C ATOM 117 CG2 ILE A 8 -10.331 5.025 0.955 1.00 10.00 C ATOM 118 CD1 ILE A 8 -13.308 6.091 0.802 1.00 10.00 C ATOM 0 H ILE A 8 -13.285 2.710 -0.143 1.00 10.00 H new ATOM 0 HA ILE A 8 -10.782 3.534 -1.390 1.00 10.00 H new ATOM 0 HB ILE A 8 -12.108 3.876 1.358 1.00 10.00 H new ATOM 0 HG12 ILE A 8 -11.926 5.957 -0.854 1.00 10.00 H new ATOM 0 HG13 ILE A 8 -13.197 4.751 -0.890 1.00 10.00 H new ATOM 0 HG21 ILE A 8 -10.606 5.832 1.634 1.00 10.00 H new ATOM 0 HG22 ILE A 8 -9.674 4.325 1.471 1.00 10.00 H new ATOM 0 HG23 ILE A 8 -9.812 5.439 0.090 1.00 10.00 H new ATOM 0 HD11 ILE A 8 -13.962 6.796 0.289 1.00 10.00 H new ATOM 0 HD12 ILE A 8 -13.909 5.414 1.408 1.00 10.00 H new ATOM 0 HD13 ILE A 8 -12.619 6.638 1.445 1.00 10.00 H new ATOM 130 N TRP A 9 -10.538 1.536 1.228 1.00 10.00 N ATOM 131 CA TRP A 9 -9.578 0.603 1.895 1.00 10.00 C ATOM 132 C TRP A 9 -9.128 -0.477 0.902 1.00 10.00 C ATOM 133 O TRP A 9 -7.993 -0.913 0.924 1.00 10.00 O ATOM 134 CB TRP A 9 -10.364 -0.017 3.059 1.00 10.00 C ATOM 135 CG TRP A 9 -9.492 -0.976 3.810 1.00 10.00 C ATOM 136 CD1 TRP A 9 -9.833 -2.247 4.128 1.00 10.00 C ATOM 137 CD2 TRP A 9 -8.150 -0.769 4.344 1.00 10.00 C ATOM 138 NE1 TRP A 9 -8.788 -2.832 4.819 1.00 10.00 N ATOM 139 CE2 TRP A 9 -7.728 -1.962 4.978 1.00 10.00 C ATOM 140 CE3 TRP A 9 -7.268 0.328 4.339 1.00 10.00 C ATOM 141 CZ2 TRP A 9 -6.475 -2.064 5.583 1.00 10.00 C ATOM 142 CZ3 TRP A 9 -6.007 0.228 4.949 1.00 10.00 C ATOM 143 CH2 TRP A 9 -5.612 -0.966 5.569 1.00 10.00 C ATOM 0 H TRP A 9 -11.463 1.579 1.655 1.00 10.00 H new ATOM 0 HA TRP A 9 -8.678 1.109 2.245 1.00 10.00 H new ATOM 0 HB2 TRP A 9 -10.718 0.767 3.729 1.00 10.00 H new ATOM 0 HB3 TRP A 9 -11.245 -0.534 2.679 1.00 10.00 H new ATOM 0 HD1 TRP A 9 -10.769 -2.726 3.882 1.00 10.00 H new ATOM 0 HE1 TRP A 9 -8.799 -3.790 5.169 1.00 10.00 H new ATOM 0 HE3 TRP A 9 -7.563 1.252 3.863 1.00 10.00 H new ATOM 0 HZ2 TRP A 9 -6.174 -2.986 6.059 1.00 10.00 H new ATOM 0 HZ3 TRP A 9 -5.338 1.076 4.941 1.00 10.00 H new ATOM 0 HH2 TRP A 9 -4.641 -1.037 6.036 1.00 10.00 H new ATOM 154 N ASP A 10 -10.010 -0.895 0.023 1.00 10.00 N ATOM 155 CA ASP A 10 -9.639 -1.932 -0.988 1.00 10.00 C ATOM 156 C ASP A 10 -8.491 -1.416 -1.865 1.00 10.00 C ATOM 157 O ASP A 10 -7.499 -2.094 -2.069 1.00 10.00 O ATOM 158 CB ASP A 10 -10.907 -2.142 -1.819 1.00 10.00 C ATOM 159 CG ASP A 10 -10.684 -3.268 -2.828 1.00 10.00 C ATOM 160 OD1 ASP A 10 -10.711 -4.415 -2.419 1.00 10.00 O ATOM 161 OD2 ASP A 10 -10.489 -2.963 -3.992 1.00 10.00 O ATOM 0 H ASP A 10 -10.972 -0.561 -0.036 1.00 10.00 H new ATOM 0 HA ASP A 10 -9.297 -2.861 -0.532 1.00 10.00 H new ATOM 0 HB2 ASP A 10 -11.744 -2.387 -1.166 1.00 10.00 H new ATOM 0 HB3 ASP A 10 -11.168 -1.221 -2.340 1.00 10.00 H new ATOM 166 N TRP A 11 -8.611 -0.211 -2.367 1.00 10.00 N ATOM 167 CA TRP A 11 -7.522 0.364 -3.213 1.00 10.00 C ATOM 168 C TRP A 11 -6.286 0.631 -2.346 1.00 10.00 C ATOM 169 O TRP A 11 -5.168 0.374 -2.753 1.00 10.00 O ATOM 170 CB TRP A 11 -8.090 1.673 -3.775 1.00 10.00 C ATOM 171 CG TRP A 11 -7.030 2.371 -4.565 1.00 10.00 C ATOM 172 CD1 TRP A 11 -6.630 2.022 -5.808 1.00 10.00 C ATOM 173 CD2 TRP A 11 -6.223 3.522 -4.183 1.00 10.00 C ATOM 174 NE1 TRP A 11 -5.631 2.885 -6.215 1.00 10.00 N ATOM 175 CE2 TRP A 11 -5.344 3.828 -5.248 1.00 10.00 C ATOM 176 CE3 TRP A 11 -6.169 4.322 -3.027 1.00 10.00 C ATOM 177 CZ2 TRP A 11 -4.444 4.892 -5.170 1.00 10.00 C ATOM 178 CZ3 TRP A 11 -5.264 5.392 -2.945 1.00 10.00 C ATOM 179 CH2 TRP A 11 -4.403 5.676 -4.015 1.00 10.00 C ATOM 0 H TRP A 11 -9.417 0.398 -2.227 1.00 10.00 H new ATOM 0 HA TRP A 11 -7.215 -0.309 -4.014 1.00 10.00 H new ATOM 0 HB2 TRP A 11 -8.954 1.467 -4.406 1.00 10.00 H new ATOM 0 HB3 TRP A 11 -8.435 2.312 -2.962 1.00 10.00 H new ATOM 0 HD1 TRP A 11 -7.027 1.202 -6.388 1.00 10.00 H new ATOM 0 HE1 TRP A 11 -5.163 2.832 -7.120 1.00 10.00 H new ATOM 0 HE3 TRP A 11 -6.828 4.112 -2.198 1.00 10.00 H new ATOM 0 HZ2 TRP A 11 -3.784 5.108 -5.997 1.00 10.00 H new ATOM 0 HZ3 TRP A 11 -5.231 6.000 -2.053 1.00 10.00 H new ATOM 0 HH2 TRP A 11 -3.709 6.500 -3.946 1.00 10.00 H new ATOM 190 N ILE A 12 -6.482 1.128 -1.146 1.00 10.00 N ATOM 191 CA ILE A 12 -5.319 1.388 -0.241 1.00 10.00 C ATOM 192 C ILE A 12 -4.586 0.068 0.026 1.00 10.00 C ATOM 193 O ILE A 12 -3.374 0.030 0.109 1.00 10.00 O ATOM 194 CB ILE A 12 -5.920 1.959 1.053 1.00 10.00 C ATOM 195 CG1 ILE A 12 -6.320 3.421 0.826 1.00 10.00 C ATOM 196 CG2 ILE A 12 -4.886 1.887 2.183 1.00 10.00 C ATOM 197 CD1 ILE A 12 -7.140 3.925 2.018 1.00 10.00 C ATOM 0 H ILE A 12 -7.395 1.364 -0.757 1.00 10.00 H new ATOM 0 HA ILE A 12 -4.597 2.082 -0.671 1.00 10.00 H new ATOM 0 HB ILE A 12 -6.798 1.375 1.329 1.00 10.00 H new ATOM 0 HG12 ILE A 12 -5.429 4.036 0.700 1.00 10.00 H new ATOM 0 HG13 ILE A 12 -6.902 3.510 -0.091 1.00 10.00 H new ATOM 0 HG21 ILE A 12 -5.318 2.293 3.098 1.00 10.00 H new ATOM 0 HG22 ILE A 12 -4.598 0.849 2.347 1.00 10.00 H new ATOM 0 HG23 ILE A 12 -4.006 2.468 1.908 1.00 10.00 H new ATOM 0 HD11 ILE A 12 -7.422 4.965 1.852 1.00 10.00 H new ATOM 0 HD12 ILE A 12 -8.039 3.318 2.124 1.00 10.00 H new ATOM 0 HD13 ILE A 12 -6.543 3.852 2.927 1.00 10.00 H new ATOM 209 N CYS A 13 -5.316 -1.020 0.134 1.00 10.00 N ATOM 210 CA CYS A 13 -4.666 -2.346 0.364 1.00 10.00 C ATOM 211 C CYS A 13 -3.821 -2.719 -0.861 1.00 10.00 C ATOM 212 O CYS A 13 -2.741 -3.267 -0.735 1.00 10.00 O ATOM 213 CB CYS A 13 -5.820 -3.336 0.552 1.00 10.00 C ATOM 214 SG CYS A 13 -5.169 -4.921 1.138 1.00 10.00 S ATOM 0 H CYS A 13 -6.334 -1.043 0.072 1.00 10.00 H new ATOM 0 HA CYS A 13 -4.002 -2.344 1.228 1.00 10.00 H new ATOM 0 HB2 CYS A 13 -6.540 -2.940 1.268 1.00 10.00 H new ATOM 0 HB3 CYS A 13 -6.351 -3.475 -0.390 1.00 10.00 H new ATOM 0 HG CYS A 13 -6.149 -5.760 1.299 1.00 10.00 H new ATOM 220 N GLU A 14 -4.298 -2.401 -2.044 1.00 10.00 N ATOM 221 CA GLU A 14 -3.517 -2.708 -3.281 1.00 10.00 C ATOM 222 C GLU A 14 -2.199 -1.929 -3.253 1.00 10.00 C ATOM 223 O GLU A 14 -1.135 -2.475 -3.469 1.00 10.00 O ATOM 224 CB GLU A 14 -4.399 -2.232 -4.439 1.00 10.00 C ATOM 225 CG GLU A 14 -4.205 -3.151 -5.648 1.00 10.00 C ATOM 226 CD GLU A 14 -3.446 -2.398 -6.740 1.00 10.00 C ATOM 227 OE1 GLU A 14 -4.091 -1.720 -7.525 1.00 10.00 O ATOM 228 OE2 GLU A 14 -2.233 -2.509 -6.773 1.00 10.00 O ATOM 0 H GLU A 14 -5.195 -1.942 -2.203 1.00 10.00 H new ATOM 0 HA GLU A 14 -3.272 -3.766 -3.374 1.00 10.00 H new ATOM 0 HB2 GLU A 14 -5.446 -2.231 -4.135 1.00 10.00 H new ATOM 0 HB3 GLU A 14 -4.144 -1.206 -4.705 1.00 10.00 H new ATOM 0 HG2 GLU A 14 -3.653 -4.044 -5.355 1.00 10.00 H new ATOM 0 HG3 GLU A 14 -5.172 -3.484 -6.025 1.00 10.00 H new ATOM 235 N VAL A 15 -2.277 -0.658 -2.961 1.00 10.00 N ATOM 236 CA VAL A 15 -1.040 0.183 -2.885 1.00 10.00 C ATOM 237 C VAL A 15 -0.221 -0.212 -1.648 1.00 10.00 C ATOM 238 O VAL A 15 0.995 -0.178 -1.666 1.00 10.00 O ATOM 239 CB VAL A 15 -1.534 1.631 -2.765 1.00 10.00 C ATOM 240 CG1 VAL A 15 -0.333 2.580 -2.691 1.00 10.00 C ATOM 241 CG2 VAL A 15 -2.388 1.990 -3.986 1.00 10.00 C ATOM 0 H VAL A 15 -3.147 -0.161 -2.770 1.00 10.00 H new ATOM 0 HA VAL A 15 -0.398 0.053 -3.756 1.00 10.00 H new ATOM 0 HB VAL A 15 -2.134 1.730 -1.860 1.00 10.00 H new ATOM 0 HG11 VAL A 15 -0.686 3.608 -2.606 1.00 10.00 H new ATOM 0 HG12 VAL A 15 0.274 2.332 -1.820 1.00 10.00 H new ATOM 0 HG13 VAL A 15 0.269 2.477 -3.594 1.00 10.00 H new ATOM 0 HG21 VAL A 15 -2.737 3.019 -3.896 1.00 10.00 H new ATOM 0 HG22 VAL A 15 -1.790 1.887 -4.891 1.00 10.00 H new ATOM 0 HG23 VAL A 15 -3.246 1.320 -4.040 1.00 10.00 H new ATOM 251 N LEU A 16 -0.884 -0.589 -0.576 1.00 10.00 N ATOM 252 CA LEU A 16 -0.161 -0.996 0.671 1.00 10.00 C ATOM 253 C LEU A 16 0.805 -2.150 0.373 1.00 10.00 C ATOM 254 O LEU A 16 1.901 -2.195 0.900 1.00 10.00 O ATOM 255 CB LEU A 16 -1.261 -1.441 1.643 1.00 10.00 C ATOM 256 CG LEU A 16 -0.638 -1.975 2.937 1.00 10.00 C ATOM 257 CD1 LEU A 16 -0.001 -0.824 3.719 1.00 10.00 C ATOM 258 CD2 LEU A 16 -1.729 -2.625 3.792 1.00 10.00 C ATOM 0 H LEU A 16 -1.901 -0.632 -0.514 1.00 10.00 H new ATOM 0 HA LEU A 16 0.439 -0.185 1.085 1.00 10.00 H new ATOM 0 HB2 LEU A 16 -1.920 -0.602 1.867 1.00 10.00 H new ATOM 0 HB3 LEU A 16 -1.875 -2.214 1.180 1.00 10.00 H new ATOM 0 HG LEU A 16 0.128 -2.711 2.692 1.00 10.00 H new ATOM 0 HD11 LEU A 16 0.440 -1.209 4.638 1.00 10.00 H new ATOM 0 HD12 LEU A 16 0.774 -0.357 3.112 1.00 10.00 H new ATOM 0 HD13 LEU A 16 -0.764 -0.085 3.965 1.00 10.00 H new ATOM 0 HD21 LEU A 16 -1.290 -3.006 4.714 1.00 10.00 H new ATOM 0 HD22 LEU A 16 -2.492 -1.885 4.033 1.00 10.00 H new ATOM 0 HD23 LEU A 16 -2.183 -3.447 3.239 1.00 10.00 H new ATOM 270 N SER A 17 0.413 -3.077 -0.472 1.00 10.00 N ATOM 271 CA SER A 17 1.321 -4.219 -0.810 1.00 10.00 C ATOM 272 C SER A 17 2.632 -3.676 -1.388 1.00 10.00 C ATOM 273 O SER A 17 3.709 -4.108 -1.018 1.00 10.00 O ATOM 274 CB SER A 17 0.569 -5.046 -1.855 1.00 10.00 C ATOM 275 OG SER A 17 0.099 -6.246 -1.254 1.00 10.00 O ATOM 0 H SER A 17 -0.493 -3.091 -0.940 1.00 10.00 H new ATOM 0 HA SER A 17 1.574 -4.822 0.062 1.00 10.00 H new ATOM 0 HB2 SER A 17 -0.268 -4.474 -2.255 1.00 10.00 H new ATOM 0 HB3 SER A 17 1.226 -5.278 -2.693 1.00 10.00 H new ATOM 0 HG SER A 17 -0.385 -6.778 -1.920 1.00 10.00 H new ATOM 281 N ASP A 18 2.546 -2.715 -2.276 1.00 10.00 N ATOM 282 CA ASP A 18 3.785 -2.123 -2.859 1.00 10.00 C ATOM 283 C ASP A 18 4.433 -1.189 -1.837 1.00 10.00 C ATOM 284 O ASP A 18 5.631 -1.208 -1.652 1.00 10.00 O ATOM 285 CB ASP A 18 3.327 -1.337 -4.092 1.00 10.00 C ATOM 286 CG ASP A 18 4.489 -0.490 -4.619 1.00 10.00 C ATOM 287 OD1 ASP A 18 5.268 -1.007 -5.403 1.00 10.00 O ATOM 288 OD2 ASP A 18 4.586 0.663 -4.226 1.00 10.00 O ATOM 0 H ASP A 18 1.672 -2.317 -2.620 1.00 10.00 H new ATOM 0 HA ASP A 18 4.521 -2.882 -3.125 1.00 10.00 H new ATOM 0 HB2 ASP A 18 2.983 -2.023 -4.866 1.00 10.00 H new ATOM 0 HB3 ASP A 18 2.483 -0.696 -3.835 1.00 10.00 H new ATOM 293 N PHE A 19 3.643 -0.380 -1.166 1.00 10.00 N ATOM 294 CA PHE A 19 4.207 0.552 -0.142 1.00 10.00 C ATOM 295 C PHE A 19 5.040 -0.237 0.874 1.00 10.00 C ATOM 296 O PHE A 19 6.120 0.173 1.254 1.00 10.00 O ATOM 297 CB PHE A 19 2.992 1.191 0.538 1.00 10.00 C ATOM 298 CG PHE A 19 3.053 2.693 0.382 1.00 10.00 C ATOM 299 CD1 PHE A 19 2.700 3.285 -0.837 1.00 10.00 C ATOM 300 CD2 PHE A 19 3.461 3.493 1.455 1.00 10.00 C ATOM 301 CE1 PHE A 19 2.756 4.676 -0.983 1.00 10.00 C ATOM 302 CE2 PHE A 19 3.516 4.885 1.310 1.00 10.00 C ATOM 303 CZ PHE A 19 3.164 5.476 0.091 1.00 10.00 C ATOM 0 H PHE A 19 2.631 -0.327 -1.286 1.00 10.00 H new ATOM 0 HA PHE A 19 4.861 1.305 -0.582 1.00 10.00 H new ATOM 0 HB2 PHE A 19 2.072 0.807 0.097 1.00 10.00 H new ATOM 0 HB3 PHE A 19 2.973 0.926 1.595 1.00 10.00 H new ATOM 0 HD1 PHE A 19 2.384 2.668 -1.665 1.00 10.00 H new ATOM 0 HD2 PHE A 19 3.734 3.037 2.395 1.00 10.00 H new ATOM 0 HE1 PHE A 19 2.485 5.132 -1.924 1.00 10.00 H new ATOM 0 HE2 PHE A 19 3.830 5.502 2.139 1.00 10.00 H new ATOM 0 HZ PHE A 19 3.207 6.549 -0.021 1.00 10.00 H new ATOM 313 N LYS A 20 4.545 -1.378 1.302 1.00 10.00 N ATOM 314 CA LYS A 20 5.305 -2.215 2.279 1.00 10.00 C ATOM 315 C LYS A 20 6.658 -2.622 1.680 1.00 10.00 C ATOM 316 O LYS A 20 7.678 -2.557 2.338 1.00 10.00 O ATOM 317 CB LYS A 20 4.427 -3.449 2.522 1.00 10.00 C ATOM 318 CG LYS A 20 3.516 -3.199 3.728 1.00 10.00 C ATOM 319 CD LYS A 20 3.036 -4.538 4.298 1.00 10.00 C ATOM 320 CE LYS A 20 1.530 -4.691 4.056 1.00 10.00 C ATOM 321 NZ LYS A 20 1.071 -5.693 5.062 1.00 10.00 N ATOM 0 H LYS A 20 3.645 -1.763 1.014 1.00 10.00 H new ATOM 0 HA LYS A 20 5.514 -1.682 3.206 1.00 10.00 H new ATOM 0 HB2 LYS A 20 3.827 -3.661 1.637 1.00 10.00 H new ATOM 0 HB3 LYS A 20 5.052 -4.324 2.700 1.00 10.00 H new ATOM 0 HG2 LYS A 20 4.054 -2.639 4.493 1.00 10.00 H new ATOM 0 HG3 LYS A 20 2.661 -2.592 3.431 1.00 10.00 H new ATOM 0 HD2 LYS A 20 3.575 -5.359 3.827 1.00 10.00 H new ATOM 0 HD3 LYS A 20 3.250 -4.588 5.366 1.00 10.00 H new ATOM 0 HE2 LYS A 20 1.012 -3.740 4.183 1.00 10.00 H new ATOM 0 HE3 LYS A 20 1.327 -5.031 3.041 1.00 10.00 H new ATOM 0 HZ1 LYS A 20 0.048 -5.848 4.956 1.00 10.00 H new ATOM 0 HZ2 LYS A 20 1.575 -6.591 4.913 1.00 10.00 H new ATOM 0 HZ3 LYS A 20 1.270 -5.340 6.020 1.00 10.00 H new ATOM 335 N THR A 21 6.675 -3.023 0.430 1.00 10.00 N ATOM 336 CA THR A 21 7.966 -3.417 -0.216 1.00 10.00 C ATOM 337 C THR A 21 8.793 -2.164 -0.524 1.00 10.00 C ATOM 338 O THR A 21 9.996 -2.151 -0.342 1.00 10.00 O ATOM 339 CB THR A 21 7.577 -4.143 -1.512 1.00 10.00 C ATOM 340 OG1 THR A 21 6.507 -5.044 -1.254 1.00 10.00 O ATOM 341 CG2 THR A 21 8.780 -4.926 -2.042 1.00 10.00 C ATOM 0 H THR A 21 5.852 -3.094 -0.168 1.00 10.00 H new ATOM 0 HA THR A 21 8.571 -4.055 0.428 1.00 10.00 H new ATOM 0 HB THR A 21 7.263 -3.409 -2.254 1.00 10.00 H new ATOM 0 HG1 THR A 21 5.652 -4.578 -1.367 1.00 10.00 H new ATOM 0 HG21 THR A 21 8.502 -5.441 -2.962 1.00 10.00 H new ATOM 0 HG22 THR A 21 9.601 -4.238 -2.245 1.00 10.00 H new ATOM 0 HG23 THR A 21 9.095 -5.657 -1.298 1.00 10.00 H new ATOM 349 N TRP A 22 8.152 -1.109 -0.973 1.00 10.00 N ATOM 350 CA TRP A 22 8.892 0.155 -1.275 1.00 10.00 C ATOM 351 C TRP A 22 9.629 0.626 -0.020 1.00 10.00 C ATOM 352 O TRP A 22 10.815 0.892 -0.048 1.00 10.00 O ATOM 353 CB TRP A 22 7.813 1.168 -1.671 1.00 10.00 C ATOM 354 CG TRP A 22 8.423 2.245 -2.509 1.00 10.00 C ATOM 355 CD1 TRP A 22 8.416 2.279 -3.860 1.00 10.00 C ATOM 356 CD2 TRP A 22 9.130 3.441 -2.073 1.00 10.00 C ATOM 357 NE1 TRP A 22 9.074 3.420 -4.282 1.00 10.00 N ATOM 358 CE2 TRP A 22 9.532 4.169 -3.216 1.00 10.00 C ATOM 359 CE3 TRP A 22 9.457 3.960 -0.807 1.00 10.00 C ATOM 360 CZ2 TRP A 22 10.235 5.369 -3.109 1.00 10.00 C ATOM 361 CZ3 TRP A 22 10.165 5.167 -0.695 1.00 10.00 C ATOM 362 CH2 TRP A 22 10.553 5.871 -1.843 1.00 10.00 C ATOM 0 H TRP A 22 7.147 -1.071 -1.143 1.00 10.00 H new ATOM 0 HA TRP A 22 9.633 0.027 -2.064 1.00 10.00 H new ATOM 0 HB2 TRP A 22 7.017 0.670 -2.224 1.00 10.00 H new ATOM 0 HB3 TRP A 22 7.360 1.600 -0.779 1.00 10.00 H new ATOM 0 HD1 TRP A 22 7.970 1.536 -4.505 1.00 10.00 H new ATOM 0 HE1 TRP A 22 9.205 3.677 -5.260 1.00 10.00 H new ATOM 0 HE3 TRP A 22 9.161 3.427 0.084 1.00 10.00 H new ATOM 0 HZ2 TRP A 22 10.532 5.907 -3.997 1.00 10.00 H new ATOM 0 HZ3 TRP A 22 10.412 5.555 0.282 1.00 10.00 H new ATOM 0 HH2 TRP A 22 11.097 6.800 -1.750 1.00 10.00 H new ATOM 373 N LEU A 23 8.926 0.714 1.082 1.00 10.00 N ATOM 374 CA LEU A 23 9.571 1.150 2.359 1.00 10.00 C ATOM 375 C LEU A 23 10.586 0.094 2.821 1.00 10.00 C ATOM 376 O LEU A 23 11.628 0.424 3.351 1.00 10.00 O ATOM 377 CB LEU A 23 8.430 1.280 3.375 1.00 10.00 C ATOM 378 CG LEU A 23 8.060 2.757 3.546 1.00 10.00 C ATOM 379 CD1 LEU A 23 6.896 3.105 2.614 1.00 10.00 C ATOM 380 CD2 LEU A 23 7.645 3.016 4.996 1.00 10.00 C ATOM 0 H LEU A 23 7.931 0.502 1.152 1.00 10.00 H new ATOM 0 HA LEU A 23 10.112 2.090 2.244 1.00 10.00 H new ATOM 0 HB2 LEU A 23 7.562 0.714 3.037 1.00 10.00 H new ATOM 0 HB3 LEU A 23 8.733 0.857 4.333 1.00 10.00 H new ATOM 0 HG LEU A 23 8.922 3.376 3.298 1.00 10.00 H new ATOM 0 HD11 LEU A 23 6.634 4.156 2.736 1.00 10.00 H new ATOM 0 HD12 LEU A 23 7.190 2.922 1.580 1.00 10.00 H new ATOM 0 HD13 LEU A 23 6.034 2.485 2.861 1.00 10.00 H new ATOM 0 HD21 LEU A 23 7.382 4.067 5.117 1.00 10.00 H new ATOM 0 HD22 LEU A 23 6.784 2.395 5.244 1.00 10.00 H new ATOM 0 HD23 LEU A 23 8.473 2.770 5.661 1.00 10.00 H new ATOM 392 N LYS A 24 10.292 -1.171 2.612 1.00 10.00 N ATOM 393 CA LYS A 24 11.247 -2.249 3.028 1.00 10.00 C ATOM 394 C LYS A 24 12.594 -2.071 2.310 1.00 10.00 C ATOM 395 O LYS A 24 13.643 -2.327 2.872 1.00 10.00 O ATOM 396 CB LYS A 24 10.577 -3.560 2.601 1.00 10.00 C ATOM 397 CG LYS A 24 11.422 -4.753 3.054 1.00 10.00 C ATOM 398 CD LYS A 24 11.060 -5.983 2.216 1.00 10.00 C ATOM 399 CE LYS A 24 10.989 -7.220 3.118 1.00 10.00 C ATOM 400 NZ LYS A 24 12.310 -7.896 2.963 1.00 10.00 N ATOM 0 H LYS A 24 9.433 -1.501 2.172 1.00 10.00 H new ATOM 0 HA LYS A 24 11.454 -2.228 4.098 1.00 10.00 H new ATOM 0 HB2 LYS A 24 9.579 -3.626 3.034 1.00 10.00 H new ATOM 0 HB3 LYS A 24 10.456 -3.580 1.518 1.00 10.00 H new ATOM 0 HG2 LYS A 24 12.482 -4.524 2.944 1.00 10.00 H new ATOM 0 HG3 LYS A 24 11.248 -4.956 4.111 1.00 10.00 H new ATOM 0 HD2 LYS A 24 10.102 -5.828 1.720 1.00 10.00 H new ATOM 0 HD3 LYS A 24 11.804 -6.134 1.434 1.00 10.00 H new ATOM 0 HE2 LYS A 24 10.810 -6.940 4.156 1.00 10.00 H new ATOM 0 HE3 LYS A 24 10.173 -7.878 2.820 1.00 10.00 H new ATOM 0 HZ1 LYS A 24 12.333 -8.752 3.553 1.00 10.00 H new ATOM 0 HZ2 LYS A 24 12.451 -8.158 1.967 1.00 10.00 H new ATOM 0 HZ3 LYS A 24 13.068 -7.249 3.261 1.00 10.00 H new ATOM 414 N ALA A 25 12.569 -1.629 1.075 1.00 10.00 N ATOM 415 CA ALA A 25 13.843 -1.424 0.317 1.00 10.00 C ATOM 416 C ALA A 25 14.557 -0.149 0.794 1.00 10.00 C ATOM 417 O ALA A 25 15.764 -0.033 0.687 1.00 10.00 O ATOM 418 CB ALA A 25 13.418 -1.282 -1.146 1.00 10.00 C ATOM 0 H ALA A 25 11.719 -1.401 0.559 1.00 10.00 H new ATOM 0 HA ALA A 25 14.541 -2.248 0.463 1.00 10.00 H new ATOM 0 HB1 ALA A 25 14.300 -1.128 -1.768 1.00 10.00 H new ATOM 0 HB2 ALA A 25 12.903 -2.188 -1.465 1.00 10.00 H new ATOM 0 HB3 ALA A 25 12.748 -0.428 -1.249 1.00 10.00 H new ATOM 424 N LYS A 26 13.825 0.807 1.314 1.00 10.00 N ATOM 425 CA LYS A 26 14.466 2.070 1.794 1.00 10.00 C ATOM 426 C LYS A 26 14.924 1.920 3.252 1.00 10.00 C ATOM 427 O LYS A 26 16.000 2.355 3.616 1.00 10.00 O ATOM 428 CB LYS A 26 13.378 3.143 1.677 1.00 10.00 C ATOM 429 CG LYS A 26 14.014 4.476 1.271 1.00 10.00 C ATOM 430 CD LYS A 26 13.663 4.789 -0.186 1.00 10.00 C ATOM 431 CE LYS A 26 14.745 5.688 -0.795 1.00 10.00 C ATOM 432 NZ LYS A 26 15.539 4.797 -1.692 1.00 10.00 N ATOM 0 H LYS A 26 12.812 0.766 1.426 1.00 10.00 H new ATOM 0 HA LYS A 26 15.352 2.325 1.212 1.00 10.00 H new ATOM 0 HB2 LYS A 26 12.635 2.843 0.938 1.00 10.00 H new ATOM 0 HB3 LYS A 26 12.856 3.252 2.628 1.00 10.00 H new ATOM 0 HG2 LYS A 26 13.656 5.274 1.921 1.00 10.00 H new ATOM 0 HG3 LYS A 26 15.096 4.426 1.393 1.00 10.00 H new ATOM 0 HD2 LYS A 26 13.581 3.864 -0.757 1.00 10.00 H new ATOM 0 HD3 LYS A 26 12.693 5.284 -0.239 1.00 10.00 H new ATOM 0 HE2 LYS A 26 14.302 6.514 -1.352 1.00 10.00 H new ATOM 0 HE3 LYS A 26 15.374 6.127 -0.020 1.00 10.00 H new ATOM 0 HZ1 LYS A 26 16.298 5.346 -2.143 1.00 10.00 H new ATOM 0 HZ2 LYS A 26 15.955 4.024 -1.134 1.00 10.00 H new ATOM 0 HZ3 LYS A 26 14.917 4.399 -2.425 1.00 10.00 H new ATOM 446 N LEU A 27 14.116 1.310 4.086 1.00 10.00 N ATOM 447 CA LEU A 27 14.504 1.133 5.521 1.00 10.00 C ATOM 448 C LEU A 27 14.229 -0.307 5.979 1.00 10.00 C ATOM 449 O LEU A 27 13.278 -0.935 5.547 1.00 10.00 O ATOM 450 CB LEU A 27 13.640 2.135 6.300 1.00 10.00 C ATOM 451 CG LEU A 27 12.150 1.800 6.135 1.00 10.00 C ATOM 452 CD1 LEU A 27 11.488 1.723 7.511 1.00 10.00 C ATOM 453 CD2 LEU A 27 11.469 2.890 5.302 1.00 10.00 C ATOM 0 H LEU A 27 13.205 0.927 3.835 1.00 10.00 H new ATOM 0 HA LEU A 27 15.567 1.310 5.684 1.00 10.00 H new ATOM 0 HB2 LEU A 27 13.909 2.113 7.356 1.00 10.00 H new ATOM 0 HB3 LEU A 27 13.833 3.146 5.943 1.00 10.00 H new ATOM 0 HG LEU A 27 12.049 0.840 5.629 1.00 10.00 H new ATOM 0 HD11 LEU A 27 10.431 1.485 7.393 1.00 10.00 H new ATOM 0 HD12 LEU A 27 11.971 0.946 8.104 1.00 10.00 H new ATOM 0 HD13 LEU A 27 11.590 2.683 8.018 1.00 10.00 H new ATOM 0 HD21 LEU A 27 10.412 2.652 5.185 1.00 10.00 H new ATOM 0 HD22 LEU A 27 11.571 3.851 5.807 1.00 10.00 H new ATOM 0 HD23 LEU A 27 11.939 2.945 4.320 1.00 10.00 H new ATOM 465 N MET A 28 15.055 -0.832 6.854 1.00 10.00 N ATOM 466 CA MET A 28 14.847 -2.231 7.351 1.00 10.00 C ATOM 467 C MET A 28 15.801 -2.545 8.524 1.00 10.00 C ATOM 468 O MET A 28 15.340 -2.878 9.599 1.00 10.00 O ATOM 469 CB MET A 28 15.120 -3.143 6.144 1.00 10.00 C ATOM 470 CG MET A 28 15.083 -4.610 6.580 1.00 10.00 C ATOM 471 SD MET A 28 14.600 -5.645 5.175 1.00 10.00 S ATOM 472 CE MET A 28 15.657 -7.062 5.560 1.00 10.00 C ATOM 0 H MET A 28 15.865 -0.352 7.246 1.00 10.00 H new ATOM 0 HA MET A 28 13.838 -2.379 7.737 1.00 10.00 H new ATOM 0 HB2 MET A 28 14.375 -2.966 5.368 1.00 10.00 H new ATOM 0 HB3 MET A 28 16.093 -2.907 5.712 1.00 10.00 H new ATOM 0 HG2 MET A 28 16.062 -4.915 6.951 1.00 10.00 H new ATOM 0 HG3 MET A 28 14.377 -4.739 7.400 1.00 10.00 H new ATOM 0 HE1 MET A 28 15.517 -7.836 4.806 1.00 10.00 H new ATOM 0 HE2 MET A 28 16.700 -6.747 5.566 1.00 10.00 H new ATOM 0 HE3 MET A 28 15.392 -7.458 6.540 1.00 10.00 H new ATOM 482 N PRO A 29 17.100 -2.437 8.297 1.00 10.00 N ATOM 483 CA PRO A 29 18.082 -2.722 9.381 1.00 10.00 C ATOM 484 C PRO A 29 18.063 -1.618 10.448 1.00 10.00 C ATOM 485 O PRO A 29 17.247 -0.716 10.408 1.00 10.00 O ATOM 486 CB PRO A 29 19.425 -2.744 8.654 1.00 10.00 C ATOM 487 CG PRO A 29 19.218 -1.907 7.435 1.00 10.00 C ATOM 488 CD PRO A 29 17.772 -2.052 7.043 1.00 10.00 C ATOM 0 HA PRO A 29 17.866 -3.651 9.908 1.00 10.00 H new ATOM 0 HB2 PRO A 29 20.220 -2.339 9.281 1.00 10.00 H new ATOM 0 HB3 PRO A 29 19.714 -3.761 8.390 1.00 10.00 H new ATOM 0 HG2 PRO A 29 19.460 -0.864 7.638 1.00 10.00 H new ATOM 0 HG3 PRO A 29 19.872 -2.235 6.627 1.00 10.00 H new ATOM 0 HD2 PRO A 29 17.371 -1.120 6.645 1.00 10.00 H new ATOM 0 HD3 PRO A 29 17.642 -2.810 6.271 1.00 10.00 H new ATOM 496 N GLN A 30 18.967 -1.689 11.399 1.00 10.00 N ATOM 497 CA GLN A 30 19.028 -0.655 12.484 1.00 10.00 C ATOM 498 C GLN A 30 17.676 -0.561 13.211 1.00 10.00 C ATOM 499 O GLN A 30 17.054 0.485 13.250 1.00 10.00 O ATOM 500 CB GLN A 30 19.365 0.660 11.769 1.00 10.00 C ATOM 501 CG GLN A 30 20.406 1.435 12.582 1.00 10.00 C ATOM 502 CD GLN A 30 20.943 2.601 11.746 1.00 10.00 C ATOM 503 OE1 GLN A 30 20.306 3.629 11.640 1.00 10.00 O ATOM 504 NE2 GLN A 30 22.095 2.483 11.145 1.00 10.00 N ATOM 0 H GLN A 30 19.670 -2.425 11.470 1.00 10.00 H new ATOM 0 HA GLN A 30 19.771 -0.898 13.244 1.00 10.00 H new ATOM 0 HB2 GLN A 30 19.749 0.454 10.770 1.00 10.00 H new ATOM 0 HB3 GLN A 30 18.464 1.261 11.647 1.00 10.00 H new ATOM 0 HG2 GLN A 30 19.959 1.810 13.503 1.00 10.00 H new ATOM 0 HG3 GLN A 30 21.223 0.774 12.871 1.00 10.00 H new ATOM 0 HE21 GLN A 30 22.630 1.619 11.234 1.00 10.00 H new ATOM 0 HE22 GLN A 30 22.460 3.254 10.586 1.00 10.00 H new ATOM 513 N LEU A 31 17.226 -1.657 13.784 1.00 10.00 N ATOM 514 CA LEU A 31 15.916 -1.669 14.514 1.00 10.00 C ATOM 515 C LEU A 31 14.764 -1.300 13.560 1.00 10.00 C ATOM 516 O LEU A 31 14.385 -2.155 12.776 1.00 10.00 O ATOM 517 CB LEU A 31 16.068 -0.641 15.647 1.00 10.00 C ATOM 518 CG LEU A 31 15.068 -0.957 16.765 1.00 10.00 C ATOM 519 CD1 LEU A 31 15.810 -1.551 17.963 1.00 10.00 C ATOM 520 CD2 LEU A 31 14.359 0.330 17.194 1.00 10.00 C ATOM 521 OXT LEU A 31 14.282 -0.179 13.624 1.00 10.00 O ATOM 0 H LEU A 31 17.717 -2.551 13.776 1.00 10.00 H new ATOM 0 HA LEU A 31 15.674 -2.655 14.911 1.00 10.00 H new ATOM 0 HB2 LEU A 31 17.085 -0.663 16.038 1.00 10.00 H new ATOM 0 HB3 LEU A 31 15.896 0.365 15.265 1.00 10.00 H new ATOM 0 HG LEU A 31 14.333 -1.675 16.401 1.00 10.00 H new ATOM 0 HD11 LEU A 31 15.098 -1.775 18.757 1.00 10.00 H new ATOM 0 HD12 LEU A 31 16.316 -2.468 17.660 1.00 10.00 H new ATOM 0 HD13 LEU A 31 16.546 -0.834 18.327 1.00 10.00 H new ATOM 0 HD21 LEU A 31 13.648 0.106 17.989 1.00 10.00 H new ATOM 0 HD22 LEU A 31 15.095 1.047 17.557 1.00 10.00 H new ATOM 0 HD23 LEU A 31 13.829 0.755 16.342 1.00 10.00 H new TER 533 LEU A 31