USER MOD reduce.3.24.130724 H: found=0, std=0, add=162, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 169 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 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= -0.0865 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 20 N GLU A 3 -5.819 -2.366 0.474 1.00 0.00 N ATOM 21 CA GLU A 3 -5.501 -1.767 -0.824 1.00 0.00 C ATOM 22 C GLU A 3 -5.274 -0.264 -0.690 1.00 0.00 C ATOM 23 O GLU A 3 -5.884 0.388 0.164 1.00 0.00 O ATOM 24 CB GLU A 3 -6.625 -2.035 -1.832 1.00 0.00 C ATOM 25 CG GLU A 3 -6.680 -3.473 -2.326 1.00 0.00 C ATOM 26 CD GLU A 3 -7.801 -3.705 -3.320 1.00 0.00 C ATOM 27 OE1 GLU A 3 -8.918 -4.053 -2.884 1.00 0.00 O ATOM 28 OE2 GLU A 3 -7.561 -3.539 -4.534 1.00 0.00 O ATOM 0 HA GLU A 3 -4.582 -2.227 -1.187 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -7.580 -1.782 -1.372 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -6.498 -1.372 -2.688 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -5.728 -3.730 -2.791 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -6.810 -4.141 -1.475 1.00 0.00 H new ATOM 35 N CYS A 4 -4.393 0.273 -1.542 1.00 0.00 N ATOM 36 CA CYS A 4 -4.069 1.703 -1.538 1.00 0.00 C ATOM 37 C CYS A 4 -4.963 2.478 -2.506 1.00 0.00 C ATOM 38 O CYS A 4 -5.399 1.938 -3.526 1.00 0.00 O ATOM 39 CB CYS A 4 -2.601 1.917 -1.907 1.00 0.00 C ATOM 40 SG CYS A 4 -1.422 1.261 -0.683 1.00 0.00 S ATOM 0 H CYS A 4 -3.889 -0.266 -2.247 1.00 0.00 H new ATOM 0 HA CYS A 4 -4.246 2.080 -0.531 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.407 1.446 -2.871 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -2.421 2.985 -2.033 1.00 0.00 H new ATOM 46 N VAL A 5 -5.225 3.744 -2.168 1.00 0.00 N ATOM 47 CA VAL A 5 -6.065 4.617 -2.990 1.00 0.00 C ATOM 48 C VAL A 5 -5.232 5.789 -3.528 1.00 0.00 C ATOM 49 O VAL A 5 -4.872 6.706 -2.780 1.00 0.00 O ATOM 50 CB VAL A 5 -7.306 5.155 -2.202 1.00 0.00 C ATOM 51 CG1 VAL A 5 -8.347 5.758 -3.143 1.00 0.00 C ATOM 52 CG2 VAL A 5 -7.951 4.059 -1.357 1.00 0.00 C ATOM 0 H VAL A 5 -4.864 4.189 -1.324 1.00 0.00 H new ATOM 0 HA VAL A 5 -6.442 4.022 -3.822 1.00 0.00 H new ATOM 0 HB VAL A 5 -6.941 5.938 -1.537 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -9.195 6.122 -2.563 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -7.903 6.587 -3.694 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -8.688 4.997 -3.845 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -8.809 4.468 -0.824 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -8.280 3.246 -2.005 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -7.225 3.679 -0.638 1.00 0.00 H new ATOM 62 N ARG A 6 -4.919 5.736 -4.840 1.00 0.00 N ATOM 63 CA ARG A 6 -4.119 6.772 -5.546 1.00 0.00 C ATOM 64 C ARG A 6 -2.746 7.020 -4.881 1.00 0.00 C ATOM 65 O ARG A 6 -2.169 8.110 -4.997 1.00 0.00 O ATOM 66 CB ARG A 6 -4.911 8.095 -5.673 1.00 0.00 C ATOM 67 CG ARG A 6 -6.024 8.062 -6.720 1.00 0.00 C ATOM 68 CD ARG A 6 -7.326 7.513 -6.151 1.00 0.00 C ATOM 69 NE ARG A 6 -8.389 7.461 -7.160 1.00 0.00 N ATOM 70 CZ ARG A 6 -9.655 7.096 -6.917 1.00 0.00 C ATOM 71 NH1 ARG A 6 -10.048 6.741 -5.695 1.00 0.00 N ATOM 72 NH2 ARG A 6 -10.536 7.086 -7.909 1.00 0.00 N ATOM 0 H ARG A 6 -5.214 4.971 -5.447 1.00 0.00 H new ATOM 0 HA ARG A 6 -3.923 6.385 -6.546 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -5.346 8.339 -4.704 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -4.217 8.898 -5.922 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -6.192 9.069 -7.103 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -5.710 7.448 -7.564 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -7.154 6.513 -5.754 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -7.648 8.136 -5.317 1.00 0.00 H new ATOM 0 HE ARG A 6 -8.147 7.722 -8.116 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -9.381 6.744 -4.924 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -11.016 6.466 -5.530 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -10.248 7.355 -8.850 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -11.501 6.809 -7.731 1.00 0.00 H new ATOM 86 N GLY A 7 -2.226 5.985 -4.209 1.00 0.00 N ATOM 87 CA GLY A 7 -0.936 6.080 -3.535 1.00 0.00 C ATOM 88 C GLY A 7 -1.044 6.505 -2.075 1.00 0.00 C ATOM 89 O GLY A 7 -0.064 6.984 -1.497 1.00 0.00 O ATOM 0 H GLY A 7 -2.682 5.077 -4.121 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.435 5.113 -3.588 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.308 6.794 -4.068 1.00 0.00 H new ATOM 93 N ARG A 8 -2.234 6.328 -1.486 1.00 0.00 N ATOM 94 CA ARG A 8 -2.477 6.691 -0.086 1.00 0.00 C ATOM 95 C ARG A 8 -3.217 5.572 0.642 1.00 0.00 C ATOM 96 O ARG A 8 -4.318 5.180 0.241 1.00 0.00 O ATOM 97 CB ARG A 8 -3.276 7.999 0.006 1.00 0.00 C ATOM 98 CG ARG A 8 -2.472 9.239 -0.356 1.00 0.00 C ATOM 99 CD ARG A 8 -3.316 10.500 -0.259 1.00 0.00 C ATOM 100 NE ARG A 8 -2.552 11.702 -0.608 1.00 0.00 N ATOM 101 CZ ARG A 8 -3.063 12.940 -0.673 1.00 0.00 C ATOM 102 NH1 ARG A 8 -4.350 13.169 -0.415 1.00 0.00 N ATOM 103 NH2 ARG A 8 -2.277 13.956 -1.000 1.00 0.00 N ATOM 0 H ARG A 8 -3.046 5.934 -1.961 1.00 0.00 H new ATOM 0 HA ARG A 8 -1.510 6.839 0.395 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -4.140 7.933 -0.655 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -3.658 8.109 1.021 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -1.613 9.323 0.309 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -2.082 9.138 -1.369 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -4.176 10.412 -0.923 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -3.704 10.599 0.755 1.00 0.00 H new ATOM 0 HE ARG A 8 -1.560 11.588 -0.816 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -4.965 12.395 -0.163 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -4.720 14.118 -0.470 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -1.290 13.793 -1.200 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -2.659 14.900 -1.051 1.00 0.00 H new ATOM 117 N CYS A 9 -2.593 5.058 1.710 1.00 0.00 N ATOM 118 CA CYS A 9 -3.174 3.979 2.511 1.00 0.00 C ATOM 119 C CYS A 9 -2.998 4.258 4.015 1.00 0.00 C ATOM 120 O CYS A 9 -1.862 4.329 4.496 1.00 0.00 O ATOM 121 CB CYS A 9 -2.528 2.637 2.144 1.00 0.00 C ATOM 122 SG CYS A 9 -3.313 1.189 2.921 1.00 0.00 S ATOM 0 H CYS A 9 -1.681 5.376 2.038 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.241 3.929 2.293 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.560 2.516 1.061 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.477 2.663 2.431 1.00 0.00 H new ATOM 128 N PRO A 10 -4.118 4.432 4.787 1.00 0.00 N ATOM 129 CA PRO A 10 -4.044 4.698 6.235 1.00 0.00 C ATOM 130 C PRO A 10 -3.828 3.417 7.070 1.00 0.00 C ATOM 131 O PRO A 10 -3.405 2.389 6.533 1.00 0.00 O ATOM 132 CB PRO A 10 -5.408 5.344 6.524 1.00 0.00 C ATOM 133 CG PRO A 10 -6.343 4.715 5.550 1.00 0.00 C ATOM 134 CD PRO A 10 -5.532 4.414 4.312 1.00 0.00 C ATOM 0 HA PRO A 10 -3.195 5.326 6.505 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -5.723 5.159 7.551 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -5.369 6.425 6.393 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -6.776 3.803 5.961 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -7.171 5.385 5.318 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -5.797 3.446 3.888 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -5.700 5.159 3.535 1.00 0.00 H new ATOM 142 N GLY A 11 -4.126 3.500 8.374 1.00 0.00 N ATOM 143 CA GLY A 11 -3.963 2.360 9.269 1.00 0.00 C ATOM 144 C GLY A 11 -2.629 2.361 9.998 1.00 0.00 C ATOM 145 O GLY A 11 -2.536 1.869 11.127 1.00 0.00 O ATOM 0 H GLY A 11 -4.479 4.344 8.825 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -4.771 2.362 10.001 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -4.056 1.438 8.695 1.00 0.00 H new ATOM 149 N GLY A 12 -1.601 2.916 9.345 1.00 0.00 N ATOM 150 CA GLY A 12 -0.267 2.976 9.932 1.00 0.00 C ATOM 151 C GLY A 12 0.634 1.850 9.454 1.00 0.00 C ATOM 152 O GLY A 12 1.368 1.258 10.251 1.00 0.00 O ATOM 0 H GLY A 12 -1.672 3.327 8.414 1.00 0.00 H new ATOM 0 HA2 GLY A 12 0.192 3.933 9.684 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -0.350 2.934 11.018 1.00 0.00 H new ATOM 156 N LEU A 13 0.574 1.558 8.148 1.00 0.00 N ATOM 157 CA LEU A 13 1.381 0.499 7.539 1.00 0.00 C ATOM 158 C LEU A 13 2.035 0.992 6.234 1.00 0.00 C ATOM 159 O LEU A 13 1.991 2.190 5.933 1.00 0.00 O ATOM 160 CB LEU A 13 0.535 -0.787 7.320 1.00 0.00 C ATOM 161 CG LEU A 13 -0.820 -0.631 6.604 1.00 0.00 C ATOM 162 CD1 LEU A 13 -1.219 -1.949 5.960 1.00 0.00 C ATOM 163 CD2 LEU A 13 -1.908 -0.182 7.574 1.00 0.00 C ATOM 0 H LEU A 13 -0.032 2.047 7.490 1.00 0.00 H new ATOM 0 HA LEU A 13 2.187 0.239 8.226 1.00 0.00 H new ATOM 0 HB2 LEU A 13 1.138 -1.494 6.750 1.00 0.00 H new ATOM 0 HB3 LEU A 13 0.351 -1.239 8.295 1.00 0.00 H new ATOM 0 HG LEU A 13 -0.711 0.134 5.835 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -2.178 -1.832 5.455 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.461 -2.244 5.234 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.305 -2.718 6.728 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.853 -0.081 7.040 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.017 -0.922 8.366 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -1.633 0.778 8.010 1.00 0.00 H new ATOM 175 N CYS A 14 2.640 0.070 5.465 1.00 0.00 N ATOM 176 CA CYS A 14 3.326 0.424 4.220 1.00 0.00 C ATOM 177 C CYS A 14 2.433 0.203 2.999 1.00 0.00 C ATOM 178 O CYS A 14 1.472 -0.570 3.052 1.00 0.00 O ATOM 179 CB CYS A 14 4.614 -0.390 4.080 1.00 0.00 C ATOM 180 SG CYS A 14 5.834 -0.094 5.402 1.00 0.00 S ATOM 0 H CYS A 14 2.665 -0.925 5.688 1.00 0.00 H new ATOM 0 HA CYS A 14 3.569 1.485 4.267 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.361 -1.450 4.066 1.00 0.00 H new ATOM 0 HB3 CYS A 14 5.073 -0.159 3.119 1.00 0.00 H new ATOM 186 N CYS A 15 2.768 0.896 1.904 1.00 0.00 N ATOM 187 CA CYS A 15 2.020 0.798 0.652 1.00 0.00 C ATOM 188 C CYS A 15 2.946 0.441 -0.508 1.00 0.00 C ATOM 189 O CYS A 15 3.953 1.117 -0.742 1.00 0.00 O ATOM 190 CB CYS A 15 1.297 2.121 0.367 1.00 0.00 C ATOM 191 SG CYS A 15 0.336 2.139 -1.185 1.00 0.00 S ATOM 0 H CYS A 15 3.561 1.536 1.864 1.00 0.00 H new ATOM 0 HA CYS A 15 1.281 0.004 0.754 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.626 2.340 1.198 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.034 2.923 0.333 1.00 0.00 H new ATOM 197 N SER A 16 2.592 -0.632 -1.228 1.00 0.00 N ATOM 198 CA SER A 16 3.363 -1.097 -2.381 1.00 0.00 C ATOM 199 C SER A 16 2.885 -0.404 -3.657 1.00 0.00 C ATOM 200 O SER A 16 1.678 -0.182 -3.834 1.00 0.00 O ATOM 201 CB SER A 16 3.240 -2.617 -2.527 1.00 0.00 C ATOM 202 OG SER A 16 4.151 -3.117 -3.492 1.00 0.00 O ATOM 0 H SER A 16 1.767 -1.197 -1.026 1.00 0.00 H new ATOM 0 HA SER A 16 4.411 -0.845 -2.219 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.428 -3.093 -1.565 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.222 -2.875 -2.817 1.00 0.00 H new ATOM 0 HG SER A 16 4.051 -4.089 -3.563 1.00 0.00 H new ATOM 208 N LYS A 17 3.848 -0.101 -4.549 1.00 0.00 N ATOM 209 CA LYS A 17 3.592 0.594 -5.831 1.00 0.00 C ATOM 210 C LYS A 17 2.534 -0.094 -6.707 1.00 0.00 C ATOM 211 O LYS A 17 1.949 0.544 -7.586 1.00 0.00 O ATOM 212 CB LYS A 17 4.897 0.729 -6.624 1.00 0.00 C ATOM 213 CG LYS A 17 5.857 1.765 -6.058 1.00 0.00 C ATOM 214 CD LYS A 17 7.133 1.852 -6.884 1.00 0.00 C ATOM 215 CE LYS A 17 8.100 2.888 -6.324 1.00 0.00 C ATOM 216 NZ LYS A 17 8.754 2.424 -5.066 1.00 0.00 N ATOM 0 H LYS A 17 4.831 -0.331 -4.402 1.00 0.00 H new ATOM 0 HA LYS A 17 3.195 1.575 -5.569 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.397 -0.239 -6.650 1.00 0.00 H new ATOM 0 HB3 LYS A 17 4.659 0.993 -7.654 1.00 0.00 H new ATOM 0 HG2 LYS A 17 5.370 2.740 -6.035 1.00 0.00 H new ATOM 0 HG3 LYS A 17 6.106 1.508 -5.028 1.00 0.00 H new ATOM 0 HD2 LYS A 17 7.619 0.876 -6.907 1.00 0.00 H new ATOM 0 HD3 LYS A 17 6.883 2.107 -7.914 1.00 0.00 H new ATOM 0 HE2 LYS A 17 8.864 3.110 -7.069 1.00 0.00 H new ATOM 0 HE3 LYS A 17 7.564 3.817 -6.132 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 9.403 3.159 -4.720 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 8.028 2.237 -4.346 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 9.288 1.552 -5.254 1.00 0.00 H new ATOM 230 N PHE A 18 2.297 -1.391 -6.463 1.00 0.00 N ATOM 231 CA PHE A 18 1.299 -2.164 -7.217 1.00 0.00 C ATOM 232 C PHE A 18 -0.130 -1.849 -6.743 1.00 0.00 C ATOM 233 O PHE A 18 -1.108 -2.315 -7.338 1.00 0.00 O ATOM 234 CB PHE A 18 1.578 -3.667 -7.082 1.00 0.00 C ATOM 235 CG PHE A 18 2.817 -4.123 -7.804 1.00 0.00 C ATOM 236 CD1 PHE A 18 4.046 -4.127 -7.164 1.00 0.00 C ATOM 237 CD2 PHE A 18 2.749 -4.547 -9.121 1.00 0.00 C ATOM 238 CE1 PHE A 18 5.185 -4.547 -7.825 1.00 0.00 C ATOM 239 CE2 PHE A 18 3.885 -4.968 -9.787 1.00 0.00 C ATOM 240 CZ PHE A 18 5.105 -4.967 -9.138 1.00 0.00 C ATOM 0 H PHE A 18 2.785 -1.929 -5.747 1.00 0.00 H new ATOM 0 HA PHE A 18 1.378 -1.877 -8.266 1.00 0.00 H new ATOM 0 HB2 PHE A 18 1.673 -3.916 -6.025 1.00 0.00 H new ATOM 0 HB3 PHE A 18 0.721 -4.222 -7.465 1.00 0.00 H new ATOM 0 HD1 PHE A 18 4.115 -3.798 -6.138 1.00 0.00 H new ATOM 0 HD2 PHE A 18 1.798 -4.549 -9.633 1.00 0.00 H new ATOM 0 HE1 PHE A 18 6.137 -4.547 -7.315 1.00 0.00 H new ATOM 0 HE2 PHE A 18 3.819 -5.297 -10.813 1.00 0.00 H new ATOM 0 HZ PHE A 18 5.994 -5.294 -9.657 1.00 0.00 H new ATOM 250 N GLY A 19 -0.229 -1.046 -5.672 1.00 0.00 N ATOM 251 CA GLY A 19 -1.517 -0.661 -5.115 1.00 0.00 C ATOM 252 C GLY A 19 -1.957 -1.569 -3.984 1.00 0.00 C ATOM 253 O GLY A 19 -3.102 -2.031 -3.968 1.00 0.00 O ATOM 0 H GLY A 19 0.574 -0.655 -5.180 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -1.459 0.365 -4.751 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.269 -0.678 -5.903 1.00 0.00 H new ATOM 257 N PHE A 20 -1.044 -1.824 -3.035 1.00 0.00 N ATOM 258 CA PHE A 20 -1.342 -2.698 -1.891 1.00 0.00 C ATOM 259 C PHE A 20 -0.799 -2.124 -0.580 1.00 0.00 C ATOM 260 O PHE A 20 0.044 -1.225 -0.589 1.00 0.00 O ATOM 261 CB PHE A 20 -0.767 -4.104 -2.127 1.00 0.00 C ATOM 262 CG PHE A 20 -1.487 -4.883 -3.193 1.00 0.00 C ATOM 263 CD1 PHE A 20 -1.091 -4.800 -4.518 1.00 0.00 C ATOM 264 CD2 PHE A 20 -2.560 -5.699 -2.869 1.00 0.00 C ATOM 265 CE1 PHE A 20 -1.751 -5.516 -5.500 1.00 0.00 C ATOM 266 CE2 PHE A 20 -3.224 -6.416 -3.845 1.00 0.00 C ATOM 267 CZ PHE A 20 -2.819 -6.324 -5.162 1.00 0.00 C ATOM 0 H PHE A 20 -0.099 -1.440 -3.037 1.00 0.00 H new ATOM 0 HA PHE A 20 -2.427 -2.762 -1.803 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.284 -4.015 -2.402 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -0.805 -4.664 -1.192 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -0.257 -4.169 -4.787 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.881 -5.775 -1.840 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -1.432 -5.443 -6.529 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -4.059 -7.048 -3.579 1.00 0.00 H new ATOM 0 HZ PHE A 20 -3.337 -6.883 -5.927 1.00 0.00 H new ATOM 277 N CYS A 21 -1.301 -2.653 0.545 1.00 0.00 N ATOM 278 CA CYS A 21 -0.882 -2.218 1.876 1.00 0.00 C ATOM 279 C CYS A 21 -0.368 -3.405 2.691 1.00 0.00 C ATOM 280 O CYS A 21 -0.823 -4.537 2.498 1.00 0.00 O ATOM 281 CB CYS A 21 -2.048 -1.550 2.605 1.00 0.00 C ATOM 282 SG CYS A 21 -2.946 -0.317 1.609 1.00 0.00 S ATOM 0 H CYS A 21 -2.005 -3.391 0.553 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.073 -1.496 1.763 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.749 -2.320 2.927 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.669 -1.067 3.506 1.00 0.00 H new ATOM 288 N GLY A 22 0.579 -3.138 3.603 1.00 0.00 N ATOM 289 CA GLY A 22 1.141 -4.194 4.432 1.00 0.00 C ATOM 290 C GLY A 22 2.219 -3.693 5.372 1.00 0.00 C ATOM 291 O GLY A 22 2.836 -2.655 5.118 1.00 0.00 O ATOM 0 H GLY A 22 0.962 -2.209 3.778 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.344 -4.655 5.014 1.00 0.00 H new ATOM 0 HA3 GLY A 22 1.557 -4.970 3.790 1.00 0.00 H new ATOM 295 N SER A 23 2.445 -4.440 6.456 1.00 0.00 N ATOM 296 CA SER A 23 3.450 -4.085 7.454 1.00 0.00 C ATOM 297 C SER A 23 4.633 -5.045 7.408 1.00 0.00 C ATOM 298 O SER A 23 4.449 -6.264 7.330 1.00 0.00 O ATOM 299 CB SER A 23 2.831 -4.088 8.854 1.00 0.00 C ATOM 300 OG SER A 23 1.765 -3.157 8.943 1.00 0.00 O ATOM 0 H SER A 23 1.939 -5.301 6.663 1.00 0.00 H new ATOM 0 HA SER A 23 3.812 -3.083 7.224 1.00 0.00 H new ATOM 0 HB2 SER A 23 2.466 -5.087 9.091 1.00 0.00 H new ATOM 0 HB3 SER A 23 3.594 -3.843 9.593 1.00 0.00 H new ATOM 0 HG SER A 23 1.386 -3.180 9.846 1.00 0.00 H new ATOM 306 N GLY A 24 5.844 -4.480 7.458 1.00 0.00 N ATOM 307 CA GLY A 24 7.060 -5.282 7.425 1.00 0.00 C ATOM 308 C GLY A 24 7.759 -5.247 6.067 1.00 0.00 C ATOM 309 O GLY A 24 7.294 -4.545 5.163 1.00 0.00 O ATOM 0 H GLY A 24 6.002 -3.474 7.521 1.00 0.00 H new ATOM 0 HA2 GLY A 24 7.747 -4.922 8.191 1.00 0.00 H new ATOM 0 HA3 GLY A 24 6.815 -6.314 7.675 1.00 0.00 H new ATOM 313 N PRO A 25 8.892 -5.997 5.882 1.00 0.00 N ATOM 314 CA PRO A 25 9.637 -6.030 4.611 1.00 0.00 C ATOM 315 C PRO A 25 8.977 -6.947 3.565 1.00 0.00 C ATOM 316 O PRO A 25 9.542 -7.969 3.153 1.00 0.00 O ATOM 317 CB PRO A 25 11.033 -6.557 5.019 1.00 0.00 C ATOM 318 CG PRO A 25 10.996 -6.730 6.507 1.00 0.00 C ATOM 319 CD PRO A 25 9.550 -6.858 6.882 1.00 0.00 C ATOM 0 HA PRO A 25 9.671 -5.051 4.132 1.00 0.00 H new ATOM 0 HB2 PRO A 25 11.253 -7.502 4.523 1.00 0.00 H new ATOM 0 HB3 PRO A 25 11.814 -5.855 4.728 1.00 0.00 H new ATOM 0 HG2 PRO A 25 11.555 -7.615 6.809 1.00 0.00 H new ATOM 0 HG3 PRO A 25 11.453 -5.877 7.009 1.00 0.00 H new ATOM 0 HD2 PRO A 25 9.204 -7.890 6.822 1.00 0.00 H new ATOM 0 HD3 PRO A 25 9.362 -6.517 7.900 1.00 0.00 H new ATOM 327 N ALA A 26 7.768 -6.558 3.147 1.00 0.00 N ATOM 328 CA ALA A 26 6.995 -7.308 2.154 1.00 0.00 C ATOM 329 C ALA A 26 6.309 -6.347 1.188 1.00 0.00 C ATOM 330 O ALA A 26 6.381 -6.521 -0.033 1.00 0.00 O ATOM 331 CB ALA A 26 5.972 -8.218 2.833 1.00 0.00 C ATOM 0 H ALA A 26 7.300 -5.718 3.486 1.00 0.00 H new ATOM 0 HA ALA A 26 7.679 -7.940 1.588 1.00 0.00 H new ATOM 0 HB1 ALA A 26 5.411 -8.764 2.075 1.00 0.00 H new ATOM 0 HB2 ALA A 26 6.488 -8.925 3.482 1.00 0.00 H new ATOM 0 HB3 ALA A 26 5.286 -7.614 3.427 1.00 0.00 H new ATOM 337 N TYR A 27 5.646 -5.337 1.757 1.00 0.00 N ATOM 338 CA TYR A 27 4.956 -4.309 0.983 1.00 0.00 C ATOM 339 C TYR A 27 5.685 -2.971 1.123 1.00 0.00 C ATOM 340 O TYR A 27 5.332 -1.986 0.464 1.00 0.00 O ATOM 341 CB TYR A 27 3.502 -4.170 1.450 1.00 0.00 C ATOM 342 CG TYR A 27 2.639 -5.379 1.152 1.00 0.00 C ATOM 343 CD1 TYR A 27 2.583 -6.451 2.033 1.00 0.00 C ATOM 344 CD2 TYR A 27 1.884 -5.445 -0.012 1.00 0.00 C ATOM 345 CE1 TYR A 27 1.798 -7.557 1.763 1.00 0.00 C ATOM 346 CE2 TYR A 27 1.096 -6.548 -0.289 1.00 0.00 C ATOM 347 CZ TYR A 27 1.057 -7.599 0.601 1.00 0.00 C ATOM 348 OH TYR A 27 0.274 -8.698 0.329 1.00 0.00 O ATOM 0 H TYR A 27 5.574 -5.211 2.767 1.00 0.00 H new ATOM 0 HA TYR A 27 4.955 -4.605 -0.066 1.00 0.00 H new ATOM 0 HB2 TYR A 27 3.493 -3.986 2.524 1.00 0.00 H new ATOM 0 HB3 TYR A 27 3.060 -3.295 0.973 1.00 0.00 H new ATOM 0 HD1 TYR A 27 3.162 -6.420 2.944 1.00 0.00 H new ATOM 0 HD2 TYR A 27 1.912 -4.623 -0.712 1.00 0.00 H new ATOM 0 HE1 TYR A 27 1.766 -8.383 2.458 1.00 0.00 H new ATOM 0 HE2 TYR A 27 0.514 -6.585 -1.198 1.00 0.00 H new ATOM 0 HH TYR A 27 -0.184 -8.569 -0.528 1.00 0.00 H new ATOM 358 N CYS A 28 6.715 -2.955 1.984 1.00 0.00 N ATOM 359 CA CYS A 28 7.509 -1.757 2.238 1.00 0.00 C ATOM 360 C CYS A 28 8.797 -1.755 1.411 1.00 0.00 C ATOM 361 O CYS A 28 9.182 -0.718 0.860 1.00 0.00 O ATOM 362 CB CYS A 28 7.838 -1.646 3.729 1.00 0.00 C ATOM 363 SG CYS A 28 7.606 0.026 4.417 1.00 0.00 S ATOM 0 H CYS A 28 7.014 -3.771 2.518 1.00 0.00 H new ATOM 0 HA CYS A 28 6.916 -0.893 1.938 1.00 0.00 H new ATOM 0 HB2 CYS A 28 7.211 -2.345 4.282 1.00 0.00 H new ATOM 0 HB3 CYS A 28 8.872 -1.952 3.886 1.00 0.00 H new