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 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 20 N GLU A 3 -5.983 -2.388 0.366 1.00 0.00 N ATOM 21 CA GLU A 3 -5.554 -1.789 -0.899 1.00 0.00 C ATOM 22 C GLU A 3 -5.353 -0.282 -0.749 1.00 0.00 C ATOM 23 O GLU A 3 -5.994 0.357 0.090 1.00 0.00 O ATOM 24 CB GLU A 3 -6.579 -2.071 -2.003 1.00 0.00 C ATOM 25 CG GLU A 3 -6.572 -3.510 -2.497 1.00 0.00 C ATOM 26 CD GLU A 3 -7.594 -3.757 -3.589 1.00 0.00 C ATOM 27 OE1 GLU A 3 -8.743 -4.114 -3.257 1.00 0.00 O ATOM 28 OE2 GLU A 3 -7.245 -3.592 -4.777 1.00 0.00 O ATOM 0 HA GLU A 3 -4.601 -2.240 -1.177 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -7.575 -1.830 -1.631 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -6.384 -1.407 -2.845 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -5.579 -3.757 -2.872 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -6.772 -4.179 -1.660 1.00 0.00 H new ATOM 35 N CYS A 4 -4.455 0.274 -1.575 1.00 0.00 N ATOM 36 CA CYS A 4 -4.152 1.709 -1.553 1.00 0.00 C ATOM 37 C CYS A 4 -5.058 2.481 -2.512 1.00 0.00 C ATOM 38 O CYS A 4 -5.475 1.951 -3.545 1.00 0.00 O ATOM 39 CB CYS A 4 -2.688 1.947 -1.924 1.00 0.00 C ATOM 40 SG CYS A 4 -1.495 1.215 -0.759 1.00 0.00 S ATOM 0 H CYS A 4 -3.925 -0.253 -2.269 1.00 0.00 H new ATOM 0 HA CYS A 4 -4.333 2.072 -0.541 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.506 1.539 -2.918 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -2.510 3.021 -1.983 1.00 0.00 H new ATOM 46 N VAL A 5 -5.352 3.735 -2.153 1.00 0.00 N ATOM 47 CA VAL A 5 -6.206 4.603 -2.967 1.00 0.00 C ATOM 48 C VAL A 5 -5.409 5.826 -3.438 1.00 0.00 C ATOM 49 O VAL A 5 -5.025 6.679 -2.632 1.00 0.00 O ATOM 50 CB VAL A 5 -7.487 5.065 -2.199 1.00 0.00 C ATOM 51 CG1 VAL A 5 -8.531 5.641 -3.156 1.00 0.00 C ATOM 52 CG2 VAL A 5 -8.101 3.924 -1.393 1.00 0.00 C ATOM 0 H VAL A 5 -5.008 4.173 -1.298 1.00 0.00 H new ATOM 0 HA VAL A 5 -6.536 4.021 -3.828 1.00 0.00 H new ATOM 0 HB VAL A 5 -7.175 5.848 -1.507 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -9.409 5.953 -2.591 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -8.111 6.501 -3.678 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -8.818 4.880 -3.882 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -8.989 4.283 -0.873 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -8.377 3.111 -2.065 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -7.376 3.562 -0.665 1.00 0.00 H new ATOM 62 N ARG A 6 -5.160 5.891 -4.764 1.00 0.00 N ATOM 63 CA ARG A 6 -4.405 6.995 -5.413 1.00 0.00 C ATOM 64 C ARG A 6 -2.991 7.177 -4.822 1.00 0.00 C ATOM 65 O ARG A 6 -2.404 8.265 -4.890 1.00 0.00 O ATOM 66 CB ARG A 6 -5.196 8.320 -5.349 1.00 0.00 C ATOM 67 CG ARG A 6 -6.412 8.355 -6.265 1.00 0.00 C ATOM 68 CD ARG A 6 -7.146 9.682 -6.166 1.00 0.00 C ATOM 69 NE ARG A 6 -8.315 9.732 -7.051 1.00 0.00 N ATOM 70 CZ ARG A 6 -9.140 10.783 -7.170 1.00 0.00 C ATOM 71 NH1 ARG A 6 -8.943 11.896 -6.465 1.00 0.00 N ATOM 72 NH2 ARG A 6 -10.169 10.717 -8.004 1.00 0.00 N ATOM 0 H ARG A 6 -5.477 5.178 -5.421 1.00 0.00 H new ATOM 0 HA ARG A 6 -4.279 6.712 -6.458 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -5.521 8.489 -4.322 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -4.531 9.142 -5.612 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -6.098 8.188 -7.295 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -7.090 7.543 -6.003 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -7.464 9.844 -5.136 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -6.464 10.493 -6.420 1.00 0.00 H new ATOM 0 HE ARG A 6 -8.515 8.907 -7.617 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -8.154 11.959 -5.821 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -9.581 12.685 -6.569 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -10.329 9.871 -8.550 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -10.800 11.513 -8.099 1.00 0.00 H new ATOM 86 N GLY A 7 -2.448 6.087 -4.266 1.00 0.00 N ATOM 87 CA GLY A 7 -1.115 6.111 -3.668 1.00 0.00 C ATOM 88 C GLY A 7 -1.118 6.495 -2.193 1.00 0.00 C ATOM 89 O GLY A 7 -0.087 6.918 -1.663 1.00 0.00 O ATOM 0 H GLY A 7 -2.913 5.181 -4.220 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.658 5.128 -3.778 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.491 6.816 -4.218 1.00 0.00 H new ATOM 93 N ARG A 8 -2.277 6.347 -1.536 1.00 0.00 N ATOM 94 CA ARG A 8 -2.419 6.679 -0.115 1.00 0.00 C ATOM 95 C ARG A 8 -3.158 5.570 0.630 1.00 0.00 C ATOM 96 O ARG A 8 -4.278 5.202 0.260 1.00 0.00 O ATOM 97 CB ARG A 8 -3.160 8.012 0.062 1.00 0.00 C ATOM 98 CG ARG A 8 -2.331 9.231 -0.314 1.00 0.00 C ATOM 99 CD ARG A 8 -3.113 10.519 -0.114 1.00 0.00 C ATOM 100 NE ARG A 8 -2.327 11.703 -0.480 1.00 0.00 N ATOM 101 CZ ARG A 8 -2.771 12.967 -0.407 1.00 0.00 C ATOM 102 NH1 ARG A 8 -4.003 13.242 0.020 1.00 0.00 N ATOM 103 NH2 ARG A 8 -1.971 13.962 -0.765 1.00 0.00 N ATOM 0 H ARG A 8 -3.132 5.998 -1.970 1.00 0.00 H new ATOM 0 HA ARG A 8 -1.418 6.776 0.306 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -4.064 7.998 -0.546 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -3.476 8.106 1.101 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -1.425 9.257 0.291 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -2.017 9.152 -1.355 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -4.022 10.488 -0.714 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -3.422 10.597 0.928 1.00 0.00 H new ATOM 0 HE ARG A 8 -1.375 11.554 -0.814 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -4.627 12.485 0.299 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -4.322 14.210 0.068 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -1.026 13.764 -1.093 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -2.301 14.926 -0.712 1.00 0.00 H new ATOM 117 N CYS A 9 -2.514 5.039 1.677 1.00 0.00 N ATOM 118 CA CYS A 9 -3.092 3.968 2.491 1.00 0.00 C ATOM 119 C CYS A 9 -2.866 4.241 3.990 1.00 0.00 C ATOM 120 O CYS A 9 -1.715 4.288 4.437 1.00 0.00 O ATOM 121 CB CYS A 9 -2.482 2.616 2.102 1.00 0.00 C ATOM 122 SG CYS A 9 -3.279 1.181 2.892 1.00 0.00 S ATOM 0 H CYS A 9 -1.587 5.338 1.980 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.165 3.937 2.304 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.543 2.501 1.020 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.424 2.619 2.363 1.00 0.00 H new ATOM 128 N PRO A 10 -3.957 4.439 4.793 1.00 0.00 N ATOM 129 CA PRO A 10 -3.835 4.705 6.239 1.00 0.00 C ATOM 130 C PRO A 10 -3.617 3.422 7.069 1.00 0.00 C ATOM 131 O PRO A 10 -3.228 2.386 6.522 1.00 0.00 O ATOM 132 CB PRO A 10 -5.178 5.374 6.568 1.00 0.00 C ATOM 133 CG PRO A 10 -6.154 4.762 5.624 1.00 0.00 C ATOM 134 CD PRO A 10 -5.385 4.448 4.362 1.00 0.00 C ATOM 0 HA PRO A 10 -2.967 5.318 6.482 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -5.465 5.195 7.604 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -5.124 6.454 6.435 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -6.590 3.858 6.048 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -6.977 5.447 5.418 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -5.681 3.485 3.945 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -5.563 5.197 3.591 1.00 0.00 H new ATOM 142 N GLY A 11 -3.871 3.512 8.382 1.00 0.00 N ATOM 143 CA GLY A 11 -3.700 2.372 9.275 1.00 0.00 C ATOM 144 C GLY A 11 -2.345 2.354 9.964 1.00 0.00 C ATOM 145 O GLY A 11 -2.227 1.863 11.091 1.00 0.00 O ATOM 0 H GLY A 11 -4.194 4.363 8.842 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -4.485 2.389 10.031 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -3.824 1.450 8.706 1.00 0.00 H new ATOM 149 N GLY A 12 -1.328 2.892 9.280 1.00 0.00 N ATOM 150 CA GLY A 12 0.023 2.932 9.826 1.00 0.00 C ATOM 151 C GLY A 12 0.892 1.793 9.318 1.00 0.00 C ATOM 152 O GLY A 12 1.632 1.180 10.093 1.00 0.00 O ATOM 0 H GLY A 12 -1.420 3.303 8.351 1.00 0.00 H new ATOM 0 HA2 GLY A 12 0.488 3.883 9.566 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -0.027 2.889 10.914 1.00 0.00 H new ATOM 156 N LEU A 13 0.796 1.516 8.011 1.00 0.00 N ATOM 157 CA LEU A 13 1.566 0.446 7.371 1.00 0.00 C ATOM 158 C LEU A 13 2.189 0.936 6.050 1.00 0.00 C ATOM 159 O LEU A 13 2.134 2.132 5.746 1.00 0.00 O ATOM 160 CB LEU A 13 0.690 -0.822 7.172 1.00 0.00 C ATOM 161 CG LEU A 13 -0.683 -0.637 6.495 1.00 0.00 C ATOM 162 CD1 LEU A 13 -1.136 -1.950 5.876 1.00 0.00 C ATOM 163 CD2 LEU A 13 -1.732 -0.151 7.491 1.00 0.00 C ATOM 0 H LEU A 13 0.185 2.025 7.372 1.00 0.00 H new ATOM 0 HA LEU A 13 2.388 0.167 8.030 1.00 0.00 H new ATOM 0 HB2 LEU A 13 1.263 -1.538 6.582 1.00 0.00 H new ATOM 0 HB3 LEU A 13 0.525 -1.274 8.150 1.00 0.00 H new ATOM 0 HG LEU A 13 -0.575 0.119 5.717 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -2.107 -1.812 5.400 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.408 -2.271 5.131 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.218 -2.710 6.653 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.688 -0.031 6.982 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.837 -0.881 8.294 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -1.421 0.806 7.909 1.00 0.00 H new ATOM 175 N CYS A 14 2.778 0.014 5.272 1.00 0.00 N ATOM 176 CA CYS A 14 3.436 0.365 4.010 1.00 0.00 C ATOM 177 C CYS A 14 2.517 0.138 2.810 1.00 0.00 C ATOM 178 O CYS A 14 1.555 -0.631 2.890 1.00 0.00 O ATOM 179 CB CYS A 14 4.726 -0.443 3.846 1.00 0.00 C ATOM 180 SG CYS A 14 5.985 -0.093 5.117 1.00 0.00 S ATOM 0 H CYS A 14 2.810 -0.980 5.498 1.00 0.00 H new ATOM 0 HA CYS A 14 3.677 1.427 4.046 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.483 -1.505 3.872 1.00 0.00 H new ATOM 0 HB3 CYS A 14 5.149 -0.237 2.863 1.00 0.00 H new ATOM 186 N CYS A 15 2.827 0.824 1.702 1.00 0.00 N ATOM 187 CA CYS A 15 2.046 0.719 0.472 1.00 0.00 C ATOM 188 C CYS A 15 2.945 0.419 -0.726 1.00 0.00 C ATOM 189 O CYS A 15 3.930 1.124 -0.965 1.00 0.00 O ATOM 190 CB CYS A 15 1.264 2.018 0.233 1.00 0.00 C ATOM 191 SG CYS A 15 0.278 2.040 -1.303 1.00 0.00 S ATOM 0 H CYS A 15 3.621 1.461 1.637 1.00 0.00 H new ATOM 0 HA CYS A 15 1.344 -0.107 0.584 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.598 2.186 1.079 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.967 2.851 0.210 1.00 0.00 H new ATOM 197 N SER A 16 2.592 -0.639 -1.469 1.00 0.00 N ATOM 198 CA SER A 16 3.338 -1.047 -2.661 1.00 0.00 C ATOM 199 C SER A 16 2.793 -0.337 -3.899 1.00 0.00 C ATOM 200 O SER A 16 1.578 -0.123 -4.015 1.00 0.00 O ATOM 201 CB SER A 16 3.265 -2.567 -2.843 1.00 0.00 C ATOM 202 OG SER A 16 4.101 -3.003 -3.903 1.00 0.00 O ATOM 0 H SER A 16 1.787 -1.230 -1.261 1.00 0.00 H new ATOM 0 HA SER A 16 4.382 -0.763 -2.530 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.562 -3.060 -1.917 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.235 -2.862 -3.045 1.00 0.00 H new ATOM 0 HG SER A 16 4.034 -3.977 -3.993 1.00 0.00 H new ATOM 208 N LYS A 17 3.711 -0.010 -4.830 1.00 0.00 N ATOM 209 CA LYS A 17 3.393 0.705 -6.088 1.00 0.00 C ATOM 210 C LYS A 17 2.288 0.035 -6.917 1.00 0.00 C ATOM 211 O LYS A 17 1.644 0.696 -7.738 1.00 0.00 O ATOM 212 CB LYS A 17 4.654 0.841 -6.945 1.00 0.00 C ATOM 213 CG LYS A 17 5.651 1.865 -6.420 1.00 0.00 C ATOM 214 CD LYS A 17 6.878 1.956 -7.313 1.00 0.00 C ATOM 215 CE LYS A 17 7.875 2.976 -6.787 1.00 0.00 C ATOM 216 NZ LYS A 17 9.081 3.072 -7.654 1.00 0.00 N ATOM 0 H LYS A 17 4.701 -0.235 -4.732 1.00 0.00 H new ATOM 0 HA LYS A 17 3.017 1.684 -5.792 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.145 -0.130 -7.008 1.00 0.00 H new ATOM 0 HB3 LYS A 17 4.364 1.118 -7.959 1.00 0.00 H new ATOM 0 HG2 LYS A 17 5.172 2.842 -6.357 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.955 1.594 -5.409 1.00 0.00 H new ATOM 0 HD2 LYS A 17 7.356 0.978 -7.378 1.00 0.00 H new ATOM 0 HD3 LYS A 17 6.574 2.230 -8.323 1.00 0.00 H new ATOM 0 HE2 LYS A 17 7.395 3.953 -6.723 1.00 0.00 H new ATOM 0 HE3 LYS A 17 8.176 2.702 -5.776 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 9.736 3.778 -7.261 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 9.554 2.146 -7.695 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 8.797 3.359 -8.613 1.00 0.00 H new ATOM 230 N PHE A 18 2.075 -1.271 -6.700 1.00 0.00 N ATOM 231 CA PHE A 18 1.037 -2.028 -7.418 1.00 0.00 C ATOM 232 C PHE A 18 -0.366 -1.721 -6.869 1.00 0.00 C ATOM 233 O PHE A 18 -1.373 -2.179 -7.422 1.00 0.00 O ATOM 234 CB PHE A 18 1.321 -3.532 -7.325 1.00 0.00 C ATOM 235 CG PHE A 18 2.500 -3.979 -8.147 1.00 0.00 C ATOM 236 CD1 PHE A 18 3.775 -3.998 -7.603 1.00 0.00 C ATOM 237 CD2 PHE A 18 2.330 -4.381 -9.463 1.00 0.00 C ATOM 238 CE1 PHE A 18 4.858 -4.409 -8.356 1.00 0.00 C ATOM 239 CE2 PHE A 18 3.411 -4.792 -10.220 1.00 0.00 C ATOM 240 CZ PHE A 18 4.676 -4.807 -9.667 1.00 0.00 C ATOM 0 H PHE A 18 2.609 -1.827 -6.032 1.00 0.00 H new ATOM 0 HA PHE A 18 1.062 -1.720 -8.463 1.00 0.00 H new ATOM 0 HB2 PHE A 18 1.496 -3.795 -6.282 1.00 0.00 H new ATOM 0 HB3 PHE A 18 0.436 -4.080 -7.648 1.00 0.00 H new ATOM 0 HD1 PHE A 18 3.923 -3.688 -6.579 1.00 0.00 H new ATOM 0 HD2 PHE A 18 1.343 -4.373 -9.901 1.00 0.00 H new ATOM 0 HE1 PHE A 18 5.846 -4.419 -7.920 1.00 0.00 H new ATOM 0 HE2 PHE A 18 3.266 -5.102 -11.244 1.00 0.00 H new ATOM 0 HZ PHE A 18 5.521 -5.129 -10.257 1.00 0.00 H new ATOM 250 N GLY A 19 -0.413 -0.935 -5.781 1.00 0.00 N ATOM 251 CA GLY A 19 -1.674 -0.559 -5.157 1.00 0.00 C ATOM 252 C GLY A 19 -2.067 -1.491 -4.029 1.00 0.00 C ATOM 253 O GLY A 19 -3.210 -1.955 -3.978 1.00 0.00 O ATOM 0 H GLY A 19 0.413 -0.552 -5.322 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -1.596 0.458 -4.772 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.461 -0.555 -5.911 1.00 0.00 H new ATOM 257 N PHE A 20 -1.117 -1.766 -3.122 1.00 0.00 N ATOM 258 CA PHE A 20 -1.372 -2.665 -1.987 1.00 0.00 C ATOM 259 C PHE A 20 -0.803 -2.108 -0.681 1.00 0.00 C ATOM 260 O PHE A 20 0.065 -1.234 -0.695 1.00 0.00 O ATOM 261 CB PHE A 20 -0.787 -4.057 -2.265 1.00 0.00 C ATOM 262 CG PHE A 20 -1.529 -4.827 -3.324 1.00 0.00 C ATOM 263 CD1 PHE A 20 -2.587 -5.656 -2.982 1.00 0.00 C ATOM 264 CD2 PHE A 20 -1.170 -4.722 -4.657 1.00 0.00 C ATOM 265 CE1 PHE A 20 -3.271 -6.364 -3.952 1.00 0.00 C ATOM 266 CE2 PHE A 20 -1.851 -5.428 -5.632 1.00 0.00 C ATOM 267 CZ PHE A 20 -2.903 -6.250 -5.278 1.00 0.00 C ATOM 0 H PHE A 20 -0.173 -1.382 -3.152 1.00 0.00 H new ATOM 0 HA PHE A 20 -2.453 -2.745 -1.871 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.254 -3.949 -2.570 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -0.790 -4.634 -1.340 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -2.879 -5.749 -1.947 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -0.348 -4.081 -4.939 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -4.093 -7.006 -3.673 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.561 -5.337 -6.668 1.00 0.00 H new ATOM 0 HZ PHE A 20 -3.437 -6.803 -6.037 1.00 0.00 H new ATOM 277 N CYS A 21 -1.311 -2.630 0.445 1.00 0.00 N ATOM 278 CA CYS A 21 -0.872 -2.212 1.776 1.00 0.00 C ATOM 279 C CYS A 21 -0.338 -3.404 2.570 1.00 0.00 C ATOM 280 O CYS A 21 -0.770 -4.541 2.353 1.00 0.00 O ATOM 281 CB CYS A 21 -2.029 -1.561 2.536 1.00 0.00 C ATOM 282 SG CYS A 21 -2.963 -0.330 1.572 1.00 0.00 S ATOM 0 H CYS A 21 -2.034 -3.350 0.455 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.069 -1.485 1.655 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.714 -2.341 2.868 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.635 -1.081 3.432 1.00 0.00 H new ATOM 288 N GLY A 22 0.601 -3.137 3.490 1.00 0.00 N ATOM 289 CA GLY A 22 1.179 -4.195 4.306 1.00 0.00 C ATOM 290 C GLY A 22 2.287 -3.695 5.211 1.00 0.00 C ATOM 291 O GLY A 22 2.985 -2.736 4.871 1.00 0.00 O ATOM 0 H GLY A 22 0.968 -2.205 3.680 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.396 -4.649 4.913 1.00 0.00 H new ATOM 0 HA3 GLY A 22 1.571 -4.977 3.656 1.00 0.00 H new ATOM 295 N SER A 23 2.444 -4.353 6.364 1.00 0.00 N ATOM 296 CA SER A 23 3.471 -3.988 7.337 1.00 0.00 C ATOM 297 C SER A 23 4.579 -5.037 7.375 1.00 0.00 C ATOM 298 O SER A 23 4.320 -6.232 7.203 1.00 0.00 O ATOM 299 CB SER A 23 2.847 -3.828 8.727 1.00 0.00 C ATOM 300 OG SER A 23 3.770 -3.264 9.645 1.00 0.00 O ATOM 0 H SER A 23 1.867 -5.146 6.645 1.00 0.00 H new ATOM 0 HA SER A 23 3.910 -3.038 7.033 1.00 0.00 H new ATOM 0 HB2 SER A 23 1.963 -3.193 8.660 1.00 0.00 H new ATOM 0 HB3 SER A 23 2.515 -4.800 9.093 1.00 0.00 H new ATOM 0 HG SER A 23 3.344 -3.172 10.523 1.00 0.00 H new ATOM 306 N GLY A 24 5.813 -4.573 7.603 1.00 0.00 N ATOM 307 CA GLY A 24 6.963 -5.465 7.665 1.00 0.00 C ATOM 308 C GLY A 24 7.766 -5.486 6.365 1.00 0.00 C ATOM 309 O GLY A 24 7.427 -4.752 5.432 1.00 0.00 O ATOM 0 H GLY A 24 6.034 -3.588 7.746 1.00 0.00 H new ATOM 0 HA2 GLY A 24 7.613 -5.156 8.483 1.00 0.00 H new ATOM 0 HA3 GLY A 24 6.622 -6.475 7.893 1.00 0.00 H new ATOM 313 N PRO A 25 8.847 -6.322 6.262 1.00 0.00 N ATOM 314 CA PRO A 25 9.681 -6.410 5.048 1.00 0.00 C ATOM 315 C PRO A 25 9.013 -7.229 3.930 1.00 0.00 C ATOM 316 O PRO A 25 9.517 -8.279 3.506 1.00 0.00 O ATOM 317 CB PRO A 25 10.980 -7.090 5.544 1.00 0.00 C ATOM 318 CG PRO A 25 10.834 -7.234 7.026 1.00 0.00 C ATOM 319 CD PRO A 25 9.361 -7.231 7.304 1.00 0.00 C ATOM 0 HA PRO A 25 9.853 -5.431 4.601 1.00 0.00 H new ATOM 0 HB2 PRO A 25 11.117 -8.062 5.070 1.00 0.00 H new ATOM 0 HB3 PRO A 25 11.854 -6.488 5.295 1.00 0.00 H new ATOM 0 HG2 PRO A 25 11.294 -8.159 7.374 1.00 0.00 H new ATOM 0 HG3 PRO A 25 11.330 -6.415 7.547 1.00 0.00 H new ATOM 0 HD2 PRO A 25 8.930 -8.229 7.222 1.00 0.00 H new ATOM 0 HD3 PRO A 25 9.137 -6.868 8.307 1.00 0.00 H new ATOM 327 N ALA A 26 7.866 -6.724 3.461 1.00 0.00 N ATOM 328 CA ALA A 26 7.094 -7.368 2.394 1.00 0.00 C ATOM 329 C ALA A 26 6.509 -6.313 1.461 1.00 0.00 C ATOM 330 O ALA A 26 6.581 -6.444 0.235 1.00 0.00 O ATOM 331 CB ALA A 26 5.987 -8.247 2.974 1.00 0.00 C ATOM 0 H ALA A 26 7.449 -5.861 3.809 1.00 0.00 H new ATOM 0 HA ALA A 26 7.765 -8.009 1.822 1.00 0.00 H new ATOM 0 HB1 ALA A 26 5.429 -8.713 2.162 1.00 0.00 H new ATOM 0 HB2 ALA A 26 6.428 -9.021 3.602 1.00 0.00 H new ATOM 0 HB3 ALA A 26 5.312 -7.635 3.573 1.00 0.00 H new ATOM 337 N TYR A 27 5.931 -5.270 2.063 1.00 0.00 N ATOM 338 CA TYR A 27 5.341 -4.154 1.326 1.00 0.00 C ATOM 339 C TYR A 27 6.124 -2.867 1.603 1.00 0.00 C ATOM 340 O TYR A 27 5.835 -1.816 1.020 1.00 0.00 O ATOM 341 CB TYR A 27 3.866 -3.974 1.717 1.00 0.00 C ATOM 342 CG TYR A 27 2.978 -5.144 1.345 1.00 0.00 C ATOM 343 CD1 TYR A 27 2.868 -6.249 2.180 1.00 0.00 C ATOM 344 CD2 TYR A 27 2.252 -5.144 0.160 1.00 0.00 C ATOM 345 CE1 TYR A 27 2.062 -7.320 1.845 1.00 0.00 C ATOM 346 CE2 TYR A 27 1.442 -6.211 -0.181 1.00 0.00 C ATOM 347 CZ TYR A 27 1.352 -7.296 0.664 1.00 0.00 C ATOM 348 OH TYR A 27 0.547 -8.361 0.328 1.00 0.00 O ATOM 0 H TYR A 27 5.860 -5.177 3.076 1.00 0.00 H new ATOM 0 HA TYR A 27 5.392 -4.374 0.260 1.00 0.00 H new ATOM 0 HB2 TYR A 27 3.804 -3.813 2.793 1.00 0.00 H new ATOM 0 HB3 TYR A 27 3.482 -3.074 1.237 1.00 0.00 H new ATOM 0 HD1 TYR A 27 3.422 -6.271 3.107 1.00 0.00 H new ATOM 0 HD2 TYR A 27 2.322 -4.296 -0.506 1.00 0.00 H new ATOM 0 HE1 TYR A 27 1.989 -8.172 2.505 1.00 0.00 H new ATOM 0 HE2 TYR A 27 0.883 -6.194 -1.105 1.00 0.00 H new ATOM 0 HH TYR A 27 0.116 -8.186 -0.534 1.00 0.00 H new ATOM 358 N CYS A 28 7.125 -2.970 2.493 1.00 0.00 N ATOM 359 CA CYS A 28 7.962 -1.834 2.869 1.00 0.00 C ATOM 360 C CYS A 28 9.247 -1.781 2.036 1.00 0.00 C ATOM 361 O CYS A 28 9.639 -0.711 1.564 1.00 0.00 O ATOM 362 CB CYS A 28 8.304 -1.897 4.360 1.00 0.00 C ATOM 363 SG CYS A 28 6.848 -1.898 5.456 1.00 0.00 S ATOM 0 H CYS A 28 7.370 -3.840 2.966 1.00 0.00 H new ATOM 0 HA CYS A 28 7.395 -0.925 2.669 1.00 0.00 H new ATOM 0 HB2 CYS A 28 8.889 -2.797 4.550 1.00 0.00 H new ATOM 0 HB3 CYS A 28 8.936 -1.046 4.613 1.00 0.00 H new