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 -169:sc= -0.714 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 -5.905 -2.470 0.315 1.00 0.00 N ATOM 21 CA GLU A 3 -5.503 -1.837 -0.944 1.00 0.00 C ATOM 22 C GLU A 3 -5.314 -0.333 -0.764 1.00 0.00 C ATOM 23 O GLU A 3 -5.961 0.285 0.087 1.00 0.00 O ATOM 24 CB GLU A 3 -6.546 -2.104 -2.037 1.00 0.00 C ATOM 25 CG GLU A 3 -6.534 -3.530 -2.564 1.00 0.00 C ATOM 26 CD GLU A 3 -7.572 -3.762 -3.644 1.00 0.00 C ATOM 27 OE1 GLU A 3 -7.246 -3.562 -4.834 1.00 0.00 O ATOM 28 OE2 GLU A 3 -8.711 -4.143 -3.301 1.00 0.00 O ATOM 0 HA GLU A 3 -4.551 -2.272 -1.248 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -7.537 -1.881 -1.642 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -6.372 -1.419 -2.867 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -5.545 -3.758 -2.961 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -6.713 -4.220 -1.739 1.00 0.00 H new ATOM 35 N CYS A 4 -4.419 0.245 -1.578 1.00 0.00 N ATOM 36 CA CYS A 4 -4.128 1.682 -1.531 1.00 0.00 C ATOM 37 C CYS A 4 -5.055 2.467 -2.457 1.00 0.00 C ATOM 38 O CYS A 4 -5.487 1.953 -3.494 1.00 0.00 O ATOM 39 CB CYS A 4 -2.672 1.943 -1.919 1.00 0.00 C ATOM 40 SG CYS A 4 -1.453 1.223 -0.772 1.00 0.00 S ATOM 0 H CYS A 4 -3.883 -0.265 -2.280 1.00 0.00 H new ATOM 0 HA CYS A 4 -4.296 2.020 -0.509 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.496 1.542 -2.917 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -2.510 3.019 -1.975 1.00 0.00 H new ATOM 46 N VAL A 5 -5.352 3.711 -2.069 1.00 0.00 N ATOM 47 CA VAL A 5 -6.229 4.586 -2.850 1.00 0.00 C ATOM 48 C VAL A 5 -5.436 5.791 -3.373 1.00 0.00 C ATOM 49 O VAL A 5 -4.999 6.645 -2.595 1.00 0.00 O ATOM 50 CB VAL A 5 -7.463 5.079 -2.026 1.00 0.00 C ATOM 51 CG1 VAL A 5 -8.543 5.661 -2.937 1.00 0.00 C ATOM 52 CG2 VAL A 5 -8.054 3.956 -1.176 1.00 0.00 C ATOM 0 H VAL A 5 -4.995 4.136 -1.213 1.00 0.00 H new ATOM 0 HA VAL A 5 -6.609 4.000 -3.687 1.00 0.00 H new ATOM 0 HB VAL A 5 -7.106 5.865 -1.361 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -9.387 5.995 -2.333 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -8.135 6.507 -3.490 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -8.878 4.897 -3.638 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -8.910 4.335 -0.617 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -8.376 3.140 -1.824 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -7.299 3.590 -0.480 1.00 0.00 H new ATOM 62 N ARG A 6 -5.250 5.838 -4.708 1.00 0.00 N ATOM 63 CA ARG A 6 -4.511 6.923 -5.406 1.00 0.00 C ATOM 64 C ARG A 6 -3.073 7.102 -4.874 1.00 0.00 C ATOM 65 O ARG A 6 -2.485 8.188 -4.976 1.00 0.00 O ATOM 66 CB ARG A 6 -5.290 8.259 -5.335 1.00 0.00 C ATOM 67 CG ARG A 6 -6.567 8.287 -6.172 1.00 0.00 C ATOM 68 CD ARG A 6 -6.290 8.667 -7.622 1.00 0.00 C ATOM 69 NE ARG A 6 -7.514 8.681 -8.431 1.00 0.00 N ATOM 70 CZ ARG A 6 -7.553 8.889 -9.754 1.00 0.00 C ATOM 71 NH1 ARG A 6 -6.439 9.106 -10.452 1.00 0.00 N ATOM 72 NH2 ARG A 6 -8.720 8.879 -10.384 1.00 0.00 N ATOM 0 H ARG A 6 -5.608 5.122 -5.340 1.00 0.00 H new ATOM 0 HA ARG A 6 -4.428 6.621 -6.450 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -5.547 8.462 -4.295 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -4.635 9.066 -5.665 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -7.044 7.308 -6.139 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -7.269 8.999 -5.738 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -5.822 9.651 -7.656 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -5.579 7.961 -8.052 1.00 0.00 H new ATOM 0 HE ARG A 6 -8.400 8.521 -7.951 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -5.535 9.116 -9.980 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -6.490 9.262 -11.459 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -9.580 8.714 -9.861 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -8.757 9.037 -11.391 1.00 0.00 H new ATOM 86 N GLY A 7 -2.512 6.014 -4.332 1.00 0.00 N ATOM 87 CA GLY A 7 -1.157 6.040 -3.789 1.00 0.00 C ATOM 88 C GLY A 7 -1.099 6.419 -2.314 1.00 0.00 C ATOM 89 O GLY A 7 -0.030 6.773 -1.808 1.00 0.00 O ATOM 0 H GLY A 7 -2.977 5.109 -4.260 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.702 5.058 -3.922 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.558 6.748 -4.362 1.00 0.00 H new ATOM 93 N ARG A 8 -2.248 6.344 -1.629 1.00 0.00 N ATOM 94 CA ARG A 8 -2.334 6.681 -0.205 1.00 0.00 C ATOM 95 C ARG A 8 -3.095 5.602 0.561 1.00 0.00 C ATOM 96 O ARG A 8 -4.233 5.269 0.215 1.00 0.00 O ATOM 97 CB ARG A 8 -3.015 8.042 -0.009 1.00 0.00 C ATOM 98 CG ARG A 8 -2.148 9.227 -0.410 1.00 0.00 C ATOM 99 CD ARG A 8 -2.876 10.546 -0.201 1.00 0.00 C ATOM 100 NE ARG A 8 -2.051 11.696 -0.587 1.00 0.00 N ATOM 101 CZ ARG A 8 -2.459 12.973 -0.559 1.00 0.00 C ATOM 102 NH1 ARG A 8 -3.688 13.295 -0.161 1.00 0.00 N ATOM 103 NH2 ARG A 8 -1.625 13.935 -0.932 1.00 0.00 N ATOM 0 H ARG A 8 -3.134 6.051 -2.042 1.00 0.00 H new ATOM 0 HA ARG A 8 -1.319 6.738 0.188 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -3.936 8.064 -0.592 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -3.298 8.149 1.038 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -1.228 9.221 0.175 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -1.860 9.131 -1.457 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -3.797 10.548 -0.784 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -3.162 10.640 0.847 1.00 0.00 H new ATOM 0 HE ARG A 8 -1.098 11.511 -0.899 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -4.338 12.564 0.130 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -3.980 14.272 -0.147 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -0.680 13.701 -1.237 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -1.928 14.909 -0.913 1.00 0.00 H new ATOM 117 N CYS A 9 -2.450 5.059 1.600 1.00 0.00 N ATOM 118 CA CYS A 9 -3.046 4.011 2.432 1.00 0.00 C ATOM 119 C CYS A 9 -2.824 4.307 3.926 1.00 0.00 C ATOM 120 O CYS A 9 -1.675 4.347 4.379 1.00 0.00 O ATOM 121 CB CYS A 9 -2.453 2.644 2.068 1.00 0.00 C ATOM 122 SG CYS A 9 -3.298 1.231 2.845 1.00 0.00 S ATOM 0 H CYS A 9 -1.509 5.331 1.885 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.119 3.992 2.243 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.487 2.523 0.985 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.402 2.628 2.357 1.00 0.00 H new ATOM 128 N PRO A 10 -3.917 4.534 4.721 1.00 0.00 N ATOM 129 CA PRO A 10 -3.798 4.822 6.162 1.00 0.00 C ATOM 130 C PRO A 10 -3.602 3.549 7.014 1.00 0.00 C ATOM 131 O PRO A 10 -3.224 2.499 6.486 1.00 0.00 O ATOM 132 CB PRO A 10 -5.134 5.514 6.473 1.00 0.00 C ATOM 133 CG PRO A 10 -6.112 4.901 5.533 1.00 0.00 C ATOM 134 CD PRO A 10 -5.342 4.556 4.280 1.00 0.00 C ATOM 0 HA PRO A 10 -2.923 5.427 6.399 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -5.429 5.354 7.510 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -5.065 6.592 6.324 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -6.563 4.010 5.969 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -6.924 5.594 5.311 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -5.649 3.591 3.877 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -5.505 5.296 3.496 1.00 0.00 H new ATOM 142 N GLY A 11 -3.863 3.664 8.325 1.00 0.00 N ATOM 143 CA GLY A 11 -3.713 2.535 9.236 1.00 0.00 C ATOM 144 C GLY A 11 -2.363 2.509 9.934 1.00 0.00 C ATOM 145 O GLY A 11 -2.258 2.031 11.068 1.00 0.00 O ATOM 0 H GLY A 11 -4.177 4.526 8.770 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -4.503 2.573 9.986 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -3.846 1.607 8.680 1.00 0.00 H new ATOM 149 N GLY A 12 -1.334 3.026 9.250 1.00 0.00 N ATOM 150 CA GLY A 12 0.013 3.056 9.806 1.00 0.00 C ATOM 151 C GLY A 12 0.873 1.903 9.316 1.00 0.00 C ATOM 152 O GLY A 12 1.606 1.294 10.101 1.00 0.00 O ATOM 0 H GLY A 12 -1.414 3.426 8.315 1.00 0.00 H new ATOM 0 HA2 GLY A 12 0.491 3.999 9.541 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -0.046 3.024 10.894 1.00 0.00 H new ATOM 156 N LEU A 13 0.780 1.611 8.013 1.00 0.00 N ATOM 157 CA LEU A 13 1.544 0.527 7.390 1.00 0.00 C ATOM 158 C LEU A 13 2.177 0.995 6.065 1.00 0.00 C ATOM 159 O LEU A 13 2.136 2.189 5.748 1.00 0.00 O ATOM 160 CB LEU A 13 0.659 -0.737 7.202 1.00 0.00 C ATOM 161 CG LEU A 13 -0.707 -0.549 6.510 1.00 0.00 C ATOM 162 CD1 LEU A 13 -1.159 -1.862 5.891 1.00 0.00 C ATOM 163 CD2 LEU A 13 -1.762 -0.054 7.494 1.00 0.00 C ATOM 0 H LEU A 13 0.176 2.117 7.365 1.00 0.00 H new ATOM 0 HA LEU A 13 2.361 0.250 8.057 1.00 0.00 H new ATOM 0 HB2 LEU A 13 1.230 -1.466 6.628 1.00 0.00 H new ATOM 0 HB3 LEU A 13 0.482 -1.174 8.185 1.00 0.00 H new ATOM 0 HG LEU A 13 -0.589 0.203 5.729 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -2.124 -1.722 5.404 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.425 -2.189 5.154 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.252 -2.619 6.670 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.713 0.069 6.976 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.878 -0.780 8.299 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -1.450 0.903 7.911 1.00 0.00 H new ATOM 175 N CYS A 14 2.761 0.058 5.299 1.00 0.00 N ATOM 176 CA CYS A 14 3.425 0.389 4.036 1.00 0.00 C ATOM 177 C CYS A 14 2.499 0.184 2.839 1.00 0.00 C ATOM 178 O CYS A 14 1.535 -0.584 2.911 1.00 0.00 O ATOM 179 CB CYS A 14 4.692 -0.455 3.870 1.00 0.00 C ATOM 180 SG CYS A 14 5.969 -0.134 5.129 1.00 0.00 S ATOM 0 H CYS A 14 2.784 -0.934 5.536 1.00 0.00 H new ATOM 0 HA CYS A 14 3.694 1.445 4.071 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.420 -1.510 3.904 1.00 0.00 H new ATOM 0 HB3 CYS A 14 5.114 -0.267 2.883 1.00 0.00 H new ATOM 186 N CYS A 15 2.809 0.884 1.741 1.00 0.00 N ATOM 187 CA CYS A 15 2.026 0.801 0.509 1.00 0.00 C ATOM 188 C CYS A 15 2.927 0.506 -0.689 1.00 0.00 C ATOM 189 O CYS A 15 3.899 1.226 -0.938 1.00 0.00 O ATOM 190 CB CYS A 15 1.255 2.109 0.286 1.00 0.00 C ATOM 191 SG CYS A 15 0.279 2.163 -1.255 1.00 0.00 S ATOM 0 H CYS A 15 3.605 1.519 1.684 1.00 0.00 H new ATOM 0 HA CYS A 15 1.314 -0.018 0.608 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.585 2.269 1.131 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.964 2.937 0.281 1.00 0.00 H new ATOM 197 N SER A 16 2.590 -0.565 -1.420 1.00 0.00 N ATOM 198 CA SER A 16 3.339 -0.972 -2.610 1.00 0.00 C ATOM 199 C SER A 16 2.801 -0.265 -3.851 1.00 0.00 C ATOM 200 O SER A 16 1.585 -0.062 -3.979 1.00 0.00 O ATOM 201 CB SER A 16 3.263 -2.489 -2.796 1.00 0.00 C ATOM 202 OG SER A 16 3.881 -3.167 -1.716 1.00 0.00 O ATOM 0 H SER A 16 1.796 -1.168 -1.203 1.00 0.00 H new ATOM 0 HA SER A 16 4.382 -0.687 -2.471 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.220 -2.797 -2.874 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.749 -2.769 -3.731 1.00 0.00 H new ATOM 0 HG SER A 16 3.975 -4.117 -1.937 1.00 0.00 H new ATOM 208 N LYS A 17 3.724 0.074 -4.771 1.00 0.00 N ATOM 209 CA LYS A 17 3.411 0.791 -6.029 1.00 0.00 C ATOM 210 C LYS A 17 2.334 0.102 -6.881 1.00 0.00 C ATOM 211 O LYS A 17 1.710 0.747 -7.727 1.00 0.00 O ATOM 212 CB LYS A 17 4.683 0.965 -6.865 1.00 0.00 C ATOM 213 CG LYS A 17 5.647 2.005 -6.311 1.00 0.00 C ATOM 214 CD LYS A 17 6.892 2.129 -7.178 1.00 0.00 C ATOM 215 CE LYS A 17 7.868 3.159 -6.624 1.00 0.00 C ATOM 216 NZ LYS A 17 7.390 4.555 -6.832 1.00 0.00 N ATOM 0 H LYS A 17 4.715 -0.142 -4.665 1.00 0.00 H new ATOM 0 HA LYS A 17 3.008 1.759 -5.732 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.197 0.006 -6.931 1.00 0.00 H new ATOM 0 HB3 LYS A 17 4.403 1.247 -7.880 1.00 0.00 H new ATOM 0 HG2 LYS A 17 5.146 2.971 -6.251 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.935 1.732 -5.296 1.00 0.00 H new ATOM 0 HD2 LYS A 17 7.386 1.160 -7.245 1.00 0.00 H new ATOM 0 HD3 LYS A 17 6.603 2.410 -8.191 1.00 0.00 H new ATOM 0 HE2 LYS A 17 8.015 2.982 -5.559 1.00 0.00 H new ATOM 0 HE3 LYS A 17 8.838 3.033 -7.105 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 8.085 5.222 -6.440 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 7.274 4.734 -7.850 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 6.477 4.684 -6.352 1.00 0.00 H new ATOM 230 N PHE A 18 2.125 -1.205 -6.654 1.00 0.00 N ATOM 231 CA PHE A 18 1.115 -1.977 -7.391 1.00 0.00 C ATOM 232 C PHE A 18 -0.301 -1.691 -6.857 1.00 0.00 C ATOM 233 O PHE A 18 -1.294 -2.147 -7.434 1.00 0.00 O ATOM 234 CB PHE A 18 1.430 -3.476 -7.292 1.00 0.00 C ATOM 235 CG PHE A 18 0.910 -4.287 -8.450 1.00 0.00 C ATOM 236 CD1 PHE A 18 -0.364 -4.831 -8.415 1.00 0.00 C ATOM 237 CD2 PHE A 18 1.698 -4.505 -9.569 1.00 0.00 C ATOM 238 CE1 PHE A 18 -0.842 -5.576 -9.476 1.00 0.00 C ATOM 239 CE2 PHE A 18 1.224 -5.250 -10.632 1.00 0.00 C ATOM 240 CZ PHE A 18 -0.047 -5.787 -10.585 1.00 0.00 C ATOM 0 H PHE A 18 2.644 -1.749 -5.964 1.00 0.00 H new ATOM 0 HA PHE A 18 1.146 -1.673 -8.437 1.00 0.00 H new ATOM 0 HB2 PHE A 18 2.510 -3.607 -7.226 1.00 0.00 H new ATOM 0 HB3 PHE A 18 1.004 -3.866 -6.368 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -0.990 -4.671 -7.549 1.00 0.00 H new ATOM 0 HD2 PHE A 18 2.693 -4.088 -9.611 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -1.837 -5.993 -9.438 1.00 0.00 H new ATOM 0 HE2 PHE A 18 1.847 -5.412 -11.499 1.00 0.00 H new ATOM 0 HZ PHE A 18 -0.419 -6.371 -11.414 1.00 0.00 H new ATOM 250 N GLY A 19 -0.371 -0.926 -5.756 1.00 0.00 N ATOM 251 CA GLY A 19 -1.643 -0.573 -5.144 1.00 0.00 C ATOM 252 C GLY A 19 -2.025 -1.509 -4.015 1.00 0.00 C ATOM 253 O GLY A 19 -3.160 -1.998 -3.972 1.00 0.00 O ATOM 0 H GLY A 19 0.445 -0.544 -5.278 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -1.588 0.447 -4.763 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.424 -0.588 -5.904 1.00 0.00 H new ATOM 257 N PHE A 20 -1.078 -1.761 -3.099 1.00 0.00 N ATOM 258 CA PHE A 20 -1.323 -2.658 -1.962 1.00 0.00 C ATOM 259 C PHE A 20 -0.772 -2.090 -0.652 1.00 0.00 C ATOM 260 O PHE A 20 0.094 -1.215 -0.662 1.00 0.00 O ATOM 261 CB PHE A 20 -0.713 -4.042 -2.231 1.00 0.00 C ATOM 262 CG PHE A 20 -1.622 -4.964 -2.995 1.00 0.00 C ATOM 263 CD1 PHE A 20 -2.502 -5.800 -2.326 1.00 0.00 C ATOM 264 CD2 PHE A 20 -1.595 -4.997 -4.381 1.00 0.00 C ATOM 265 CE1 PHE A 20 -3.339 -6.650 -3.023 1.00 0.00 C ATOM 266 CE2 PHE A 20 -2.431 -5.846 -5.083 1.00 0.00 C ATOM 267 CZ PHE A 20 -3.304 -6.673 -4.403 1.00 0.00 C ATOM 0 H PHE A 20 -0.141 -1.359 -3.123 1.00 0.00 H new ATOM 0 HA PHE A 20 -2.403 -2.753 -1.853 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.216 -3.918 -2.788 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -0.455 -4.507 -1.280 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -2.534 -5.787 -1.247 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -0.914 -4.353 -4.918 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -4.020 -7.296 -2.489 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -2.401 -5.862 -6.162 1.00 0.00 H new ATOM 0 HZ PHE A 20 -3.958 -7.336 -4.950 1.00 0.00 H new ATOM 277 N CYS A 21 -1.295 -2.604 0.471 1.00 0.00 N ATOM 278 CA CYS A 21 -0.874 -2.176 1.804 1.00 0.00 C ATOM 279 C CYS A 21 -0.361 -3.367 2.613 1.00 0.00 C ATOM 280 O CYS A 21 -0.815 -4.497 2.411 1.00 0.00 O ATOM 281 CB CYS A 21 -2.039 -1.513 2.543 1.00 0.00 C ATOM 282 SG CYS A 21 -2.965 -0.297 1.550 1.00 0.00 S ATOM 0 H CYS A 21 -2.018 -3.324 0.476 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.066 -1.453 1.690 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.727 -2.288 2.881 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.654 -1.018 3.434 1.00 0.00 H new ATOM 288 N GLY A 22 0.585 -3.106 3.527 1.00 0.00 N ATOM 289 CA GLY A 22 1.144 -4.168 4.353 1.00 0.00 C ATOM 290 C GLY A 22 2.250 -3.679 5.267 1.00 0.00 C ATOM 291 O GLY A 22 2.911 -2.682 4.968 1.00 0.00 O ATOM 0 H GLY A 22 0.970 -2.179 3.706 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.350 -4.610 4.955 1.00 0.00 H new ATOM 0 HA3 GLY A 22 1.533 -4.957 3.709 1.00 0.00 H new ATOM 295 N SER A 23 2.447 -4.392 6.380 1.00 0.00 N ATOM 296 CA SER A 23 3.475 -4.043 7.358 1.00 0.00 C ATOM 297 C SER A 23 4.586 -5.090 7.376 1.00 0.00 C ATOM 298 O SER A 23 4.327 -6.282 7.187 1.00 0.00 O ATOM 299 CB SER A 23 2.854 -3.909 8.752 1.00 0.00 C ATOM 300 OG SER A 23 3.777 -3.356 9.677 1.00 0.00 O ATOM 0 H SER A 23 1.903 -5.219 6.625 1.00 0.00 H new ATOM 0 HA SER A 23 3.911 -3.086 7.070 1.00 0.00 H new ATOM 0 HB2 SER A 23 1.967 -3.277 8.698 1.00 0.00 H new ATOM 0 HB3 SER A 23 2.527 -4.888 9.102 1.00 0.00 H new ATOM 0 HG SER A 23 3.353 -3.281 10.557 1.00 0.00 H new ATOM 306 N GLY A 24 5.819 -4.625 7.603 1.00 0.00 N ATOM 307 CA GLY A 24 6.972 -5.515 7.647 1.00 0.00 C ATOM 308 C GLY A 24 7.757 -5.531 6.337 1.00 0.00 C ATOM 309 O GLY A 24 7.399 -4.803 5.407 1.00 0.00 O ATOM 0 H GLY A 24 6.038 -3.641 7.758 1.00 0.00 H new ATOM 0 HA2 GLY A 24 7.633 -5.207 8.457 1.00 0.00 H new ATOM 0 HA3 GLY A 24 6.636 -6.526 7.877 1.00 0.00 H new ATOM 313 N PRO A 25 8.845 -6.357 6.221 1.00 0.00 N ATOM 314 CA PRO A 25 9.664 -6.441 4.997 1.00 0.00 C ATOM 315 C PRO A 25 8.984 -7.265 3.890 1.00 0.00 C ATOM 316 O PRO A 25 9.487 -8.313 3.462 1.00 0.00 O ATOM 317 CB PRO A 25 10.972 -7.114 5.476 1.00 0.00 C ATOM 318 CG PRO A 25 10.848 -7.256 6.961 1.00 0.00 C ATOM 319 CD PRO A 25 9.378 -7.261 7.259 1.00 0.00 C ATOM 0 HA PRO A 25 9.827 -5.462 4.547 1.00 0.00 H new ATOM 0 HB2 PRO A 25 11.106 -8.086 5.002 1.00 0.00 H new ATOM 0 HB3 PRO A 25 11.840 -6.509 5.214 1.00 0.00 H new ATOM 0 HG2 PRO A 25 11.318 -8.177 7.305 1.00 0.00 H new ATOM 0 HG3 PRO A 25 11.346 -6.433 7.474 1.00 0.00 H new ATOM 0 HD2 PRO A 25 8.951 -8.261 7.186 1.00 0.00 H new ATOM 0 HD3 PRO A 25 9.165 -6.897 8.264 1.00 0.00 H new ATOM 327 N ALA A 26 7.829 -6.765 3.434 1.00 0.00 N ATOM 328 CA ALA A 26 7.046 -7.416 2.380 1.00 0.00 C ATOM 329 C ALA A 26 6.470 -6.370 1.430 1.00 0.00 C ATOM 330 O ALA A 26 6.539 -6.523 0.207 1.00 0.00 O ATOM 331 CB ALA A 26 5.932 -8.271 2.981 1.00 0.00 C ATOM 0 H ALA A 26 7.414 -5.902 3.784 1.00 0.00 H new ATOM 0 HA ALA A 26 7.706 -8.074 1.815 1.00 0.00 H new ATOM 0 HB1 ALA A 26 5.364 -8.744 2.180 1.00 0.00 H new ATOM 0 HB2 ALA A 26 6.367 -9.039 3.620 1.00 0.00 H new ATOM 0 HB3 ALA A 26 5.268 -7.640 3.573 1.00 0.00 H new ATOM 337 N TYR A 27 5.904 -5.312 2.016 1.00 0.00 N ATOM 338 CA TYR A 27 5.324 -4.204 1.259 1.00 0.00 C ATOM 339 C TYR A 27 6.087 -2.908 1.551 1.00 0.00 C ATOM 340 O TYR A 27 5.788 -1.854 0.978 1.00 0.00 O ATOM 341 CB TYR A 27 3.838 -4.036 1.609 1.00 0.00 C ATOM 342 CG TYR A 27 2.970 -5.200 1.179 1.00 0.00 C ATOM 343 CD1 TYR A 27 2.339 -5.203 -0.059 1.00 0.00 C ATOM 344 CD2 TYR A 27 2.785 -6.297 2.012 1.00 0.00 C ATOM 345 CE1 TYR A 27 1.548 -6.264 -0.454 1.00 0.00 C ATOM 346 CE2 TYR A 27 1.995 -7.362 1.624 1.00 0.00 C ATOM 347 CZ TYR A 27 1.380 -7.342 0.390 1.00 0.00 C ATOM 348 OH TYR A 27 0.592 -8.400 0.000 1.00 0.00 O ATOM 0 H TYR A 27 5.836 -5.201 3.028 1.00 0.00 H new ATOM 0 HA TYR A 27 5.407 -4.428 0.196 1.00 0.00 H new ATOM 0 HB2 TYR A 27 3.742 -3.902 2.686 1.00 0.00 H new ATOM 0 HB3 TYR A 27 3.465 -3.125 1.140 1.00 0.00 H new ATOM 0 HD1 TYR A 27 2.469 -4.362 -0.723 1.00 0.00 H new ATOM 0 HD2 TYR A 27 3.267 -6.317 2.978 1.00 0.00 H new ATOM 0 HE1 TYR A 27 1.063 -6.250 -1.419 1.00 0.00 H new ATOM 0 HE2 TYR A 27 1.860 -8.206 2.284 1.00 0.00 H new ATOM 0 HH TYR A 27 0.579 -9.077 0.709 1.00 0.00 H new ATOM 358 N CYS A 28 7.088 -3.007 2.443 1.00 0.00 N ATOM 359 CA CYS A 28 7.909 -1.863 2.834 1.00 0.00 C ATOM 360 C CYS A 28 9.185 -1.774 1.993 1.00 0.00 C ATOM 361 O CYS A 28 9.573 -0.683 1.563 1.00 0.00 O ATOM 362 CB CYS A 28 8.264 -1.949 4.322 1.00 0.00 C ATOM 363 SG CYS A 28 6.820 -1.951 5.433 1.00 0.00 S ATOM 0 H CYS A 28 7.344 -3.879 2.907 1.00 0.00 H new ATOM 0 HA CYS A 28 7.326 -0.959 2.655 1.00 0.00 H new ATOM 0 HB2 CYS A 28 8.843 -2.856 4.494 1.00 0.00 H new ATOM 0 HB3 CYS A 28 8.906 -1.107 4.580 1.00 0.00 H new