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 -5.911 -2.199 0.812 1.00 0.00 N ATOM 21 CA GLU A 3 -5.643 -1.683 -0.532 1.00 0.00 C ATOM 22 C GLU A 3 -5.406 -0.176 -0.500 1.00 0.00 C ATOM 23 O GLU A 3 -5.978 0.532 0.333 1.00 0.00 O ATOM 24 CB GLU A 3 -6.808 -2.006 -1.475 1.00 0.00 C ATOM 25 CG GLU A 3 -6.891 -3.472 -1.873 1.00 0.00 C ATOM 26 CD GLU A 3 -8.057 -3.761 -2.797 1.00 0.00 C ATOM 27 OE1 GLU A 3 -9.156 -4.069 -2.289 1.00 0.00 O ATOM 28 OE2 GLU A 3 -7.871 -3.678 -4.030 1.00 0.00 O ATOM 0 HA GLU A 3 -4.741 -2.169 -0.903 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -7.743 -1.717 -0.994 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -6.712 -1.400 -2.376 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -5.963 -3.764 -2.364 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -6.984 -4.083 -0.975 1.00 0.00 H new ATOM 35 N CYS A 4 -4.554 0.300 -1.416 1.00 0.00 N ATOM 36 CA CYS A 4 -4.224 1.725 -1.513 1.00 0.00 C ATOM 37 C CYS A 4 -5.109 2.432 -2.538 1.00 0.00 C ATOM 38 O CYS A 4 -5.576 1.813 -3.499 1.00 0.00 O ATOM 39 CB CYS A 4 -2.752 1.900 -1.893 1.00 0.00 C ATOM 40 SG CYS A 4 -1.582 1.279 -0.644 1.00 0.00 S ATOM 0 H CYS A 4 -4.079 -0.285 -2.103 1.00 0.00 H new ATOM 0 HA CYS A 4 -4.404 2.177 -0.537 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.568 1.385 -2.836 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -2.556 2.958 -2.065 1.00 0.00 H new ATOM 46 N VAL A 5 -5.329 3.733 -2.318 1.00 0.00 N ATOM 47 CA VAL A 5 -6.155 4.549 -3.211 1.00 0.00 C ATOM 48 C VAL A 5 -5.364 5.778 -3.678 1.00 0.00 C ATOM 49 O VAL A 5 -5.062 6.674 -2.884 1.00 0.00 O ATOM 50 CB VAL A 5 -7.492 5.002 -2.536 1.00 0.00 C ATOM 51 CG1 VAL A 5 -8.491 5.518 -3.571 1.00 0.00 C ATOM 52 CG2 VAL A 5 -8.124 3.871 -1.728 1.00 0.00 C ATOM 0 H VAL A 5 -4.943 4.244 -1.524 1.00 0.00 H new ATOM 0 HA VAL A 5 -6.417 3.928 -4.068 1.00 0.00 H new ATOM 0 HB VAL A 5 -7.242 5.816 -1.855 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -9.409 5.825 -3.069 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -8.062 6.371 -4.097 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -8.715 4.727 -4.286 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -9.051 4.222 -1.274 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -8.339 3.029 -2.387 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -7.434 3.553 -0.946 1.00 0.00 H new ATOM 62 N ARG A 6 -5.025 5.796 -4.984 1.00 0.00 N ATOM 63 CA ARG A 6 -4.260 6.897 -5.628 1.00 0.00 C ATOM 64 C ARG A 6 -2.901 7.161 -4.944 1.00 0.00 C ATOM 65 O ARG A 6 -2.352 8.269 -5.022 1.00 0.00 O ATOM 66 CB ARG A 6 -5.098 8.192 -5.690 1.00 0.00 C ATOM 67 CG ARG A 6 -6.226 8.145 -6.711 1.00 0.00 C ATOM 68 CD ARG A 6 -6.972 9.468 -6.778 1.00 0.00 C ATOM 69 NE ARG A 6 -8.050 9.442 -7.773 1.00 0.00 N ATOM 70 CZ ARG A 6 -8.722 10.521 -8.198 1.00 0.00 C ATOM 71 NH1 ARG A 6 -8.445 11.736 -7.728 1.00 0.00 N ATOM 72 NH2 ARG A 6 -9.680 10.381 -9.104 1.00 0.00 N ATOM 0 H ARG A 6 -5.273 5.046 -5.629 1.00 0.00 H new ATOM 0 HA ARG A 6 -4.045 6.569 -6.645 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -5.520 8.388 -4.704 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -4.440 9.028 -5.927 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -5.819 7.905 -7.693 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -6.921 7.347 -6.450 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -7.389 9.699 -5.798 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -6.272 10.267 -7.023 1.00 0.00 H new ATOM 0 HE ARG A 6 -8.306 8.538 -8.170 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -7.710 11.858 -7.032 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -8.968 12.544 -8.064 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -9.902 9.456 -9.473 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -10.195 11.198 -9.432 1.00 0.00 H new ATOM 86 N GLY A 7 -2.359 6.120 -4.301 1.00 0.00 N ATOM 87 CA GLY A 7 -1.075 6.227 -3.612 1.00 0.00 C ATOM 88 C GLY A 7 -1.197 6.686 -2.165 1.00 0.00 C ATOM 89 O GLY A 7 -0.235 7.214 -1.601 1.00 0.00 O ATOM 0 H GLY A 7 -2.791 5.198 -4.245 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.577 5.258 -3.636 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.438 6.926 -4.154 1.00 0.00 H new ATOM 93 N ARG A 8 -2.380 6.484 -1.568 1.00 0.00 N ATOM 94 CA ARG A 8 -2.632 6.876 -0.178 1.00 0.00 C ATOM 95 C ARG A 8 -3.319 5.749 0.587 1.00 0.00 C ATOM 96 O ARG A 8 -4.408 5.302 0.209 1.00 0.00 O ATOM 97 CB ARG A 8 -3.485 8.151 -0.118 1.00 0.00 C ATOM 98 CG ARG A 8 -2.734 9.415 -0.508 1.00 0.00 C ATOM 99 CD ARG A 8 -3.615 10.647 -0.385 1.00 0.00 C ATOM 100 NE ARG A 8 -2.895 11.876 -0.737 1.00 0.00 N ATOM 101 CZ ARG A 8 -3.369 13.117 -0.558 1.00 0.00 C ATOM 102 NH1 ARG A 8 -4.574 13.325 -0.027 1.00 0.00 N ATOM 103 NH2 ARG A 8 -2.630 14.159 -0.914 1.00 0.00 N ATOM 0 H ARG A 8 -3.179 6.050 -2.030 1.00 0.00 H new ATOM 0 HA ARG A 8 -1.670 7.079 0.292 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -4.344 8.033 -0.778 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -3.874 8.269 0.893 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -1.856 9.529 0.128 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -2.375 9.324 -1.533 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -4.484 10.537 -1.034 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -3.988 10.725 0.636 1.00 0.00 H new ATOM 0 HE ARG A 8 -1.966 11.779 -1.148 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -5.153 12.532 0.251 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -4.917 14.277 0.101 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -1.706 14.014 -1.322 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -2.985 15.106 -0.780 1.00 0.00 H new ATOM 117 N CYS A 9 -2.666 5.290 1.662 1.00 0.00 N ATOM 118 CA CYS A 9 -3.195 4.211 2.500 1.00 0.00 C ATOM 119 C CYS A 9 -2.969 4.515 3.993 1.00 0.00 C ATOM 120 O CYS A 9 -1.817 4.578 4.439 1.00 0.00 O ATOM 121 CB CYS A 9 -2.537 2.875 2.125 1.00 0.00 C ATOM 122 SG CYS A 9 -3.172 1.437 3.048 1.00 0.00 S ATOM 0 H CYS A 9 -1.765 5.653 1.972 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.268 4.138 2.324 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.681 2.700 1.059 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.463 2.953 2.293 1.00 0.00 H new ATOM 128 N PRO A 10 -4.061 4.725 4.793 1.00 0.00 N ATOM 129 CA PRO A 10 -3.941 5.013 6.235 1.00 0.00 C ATOM 130 C PRO A 10 -3.748 3.738 7.084 1.00 0.00 C ATOM 131 O PRO A 10 -3.372 2.688 6.553 1.00 0.00 O ATOM 132 CB PRO A 10 -5.274 5.709 6.544 1.00 0.00 C ATOM 133 CG PRO A 10 -6.257 5.092 5.608 1.00 0.00 C ATOM 134 CD PRO A 10 -5.489 4.729 4.359 1.00 0.00 C ATOM 0 HA PRO A 10 -3.065 5.616 6.475 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -5.568 5.556 7.582 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -5.203 6.785 6.388 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -6.715 4.208 6.053 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -7.064 5.788 5.379 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -5.791 3.754 3.975 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -5.661 5.452 3.562 1.00 0.00 H new ATOM 142 N GLY A 11 -4.010 3.849 8.394 1.00 0.00 N ATOM 143 CA GLY A 11 -3.865 2.716 9.302 1.00 0.00 C ATOM 144 C GLY A 11 -2.507 2.669 9.983 1.00 0.00 C ATOM 145 O GLY A 11 -2.395 2.184 11.114 1.00 0.00 O ATOM 0 H GLY A 11 -4.322 4.711 8.842 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -4.645 2.765 10.062 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -4.019 1.791 8.747 1.00 0.00 H new ATOM 149 N GLY A 12 -1.481 3.172 9.288 1.00 0.00 N ATOM 150 CA GLY A 12 -0.125 3.181 9.825 1.00 0.00 C ATOM 151 C GLY A 12 0.706 2.004 9.344 1.00 0.00 C ATOM 152 O GLY A 12 1.428 1.387 10.133 1.00 0.00 O ATOM 0 H GLY A 12 -1.568 3.576 8.355 1.00 0.00 H new ATOM 0 HA2 GLY A 12 0.368 4.110 9.538 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -0.170 3.167 10.914 1.00 0.00 H new ATOM 156 N LEU A 13 0.600 1.698 8.044 1.00 0.00 N ATOM 157 CA LEU A 13 1.339 0.589 7.434 1.00 0.00 C ATOM 158 C LEU A 13 2.006 1.034 6.119 1.00 0.00 C ATOM 159 O LEU A 13 2.004 2.226 5.794 1.00 0.00 O ATOM 160 CB LEU A 13 0.419 -0.648 7.234 1.00 0.00 C ATOM 161 CG LEU A 13 -0.926 -0.420 6.517 1.00 0.00 C ATOM 162 CD1 LEU A 13 -1.400 -1.716 5.880 1.00 0.00 C ATOM 163 CD2 LEU A 13 -1.986 0.096 7.486 1.00 0.00 C ATOM 0 H LEU A 13 0.004 2.208 7.392 1.00 0.00 H new ATOM 0 HA LEU A 13 2.136 0.289 8.115 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.978 -1.397 6.673 1.00 0.00 H new ATOM 0 HB3 LEU A 13 0.210 -1.075 8.215 1.00 0.00 H new ATOM 0 HG LEU A 13 -0.774 0.333 5.743 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -2.351 -1.547 5.375 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.660 -2.057 5.156 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.529 -2.475 6.652 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.924 0.248 6.952 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.136 -0.632 8.283 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -1.656 1.042 7.916 1.00 0.00 H new ATOM 175 N CYS A 14 2.575 0.075 5.369 1.00 0.00 N ATOM 176 CA CYS A 14 3.268 0.375 4.113 1.00 0.00 C ATOM 177 C CYS A 14 2.360 0.166 2.901 1.00 0.00 C ATOM 178 O CYS A 14 1.367 -0.564 2.977 1.00 0.00 O ATOM 179 CB CYS A 14 4.520 -0.496 3.988 1.00 0.00 C ATOM 180 SG CYS A 14 5.735 -0.249 5.322 1.00 0.00 S ATOM 0 H CYS A 14 2.566 -0.915 5.615 1.00 0.00 H new ATOM 0 HA CYS A 14 3.555 1.426 4.133 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.220 -1.544 3.974 1.00 0.00 H new ATOM 0 HB3 CYS A 14 5.000 -0.289 3.031 1.00 0.00 H new ATOM 186 N CYS A 15 2.719 0.818 1.787 1.00 0.00 N ATOM 187 CA CYS A 15 1.956 0.725 0.544 1.00 0.00 C ATOM 188 C CYS A 15 2.868 0.395 -0.636 1.00 0.00 C ATOM 189 O CYS A 15 3.858 1.092 -0.880 1.00 0.00 O ATOM 190 CB CYS A 15 1.208 2.039 0.284 1.00 0.00 C ATOM 191 SG CYS A 15 0.201 2.046 -1.237 1.00 0.00 S ATOM 0 H CYS A 15 3.541 1.419 1.726 1.00 0.00 H new ATOM 0 HA CYS A 15 1.232 -0.083 0.649 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.560 2.248 1.135 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.933 2.851 0.229 1.00 0.00 H new ATOM 197 N SER A 16 2.523 -0.680 -1.359 1.00 0.00 N ATOM 198 CA SER A 16 3.285 -1.116 -2.532 1.00 0.00 C ATOM 199 C SER A 16 2.774 -0.415 -3.791 1.00 0.00 C ATOM 200 O SER A 16 1.565 -0.188 -3.937 1.00 0.00 O ATOM 201 CB SER A 16 3.191 -2.637 -2.697 1.00 0.00 C ATOM 202 OG SER A 16 4.052 -3.099 -3.725 1.00 0.00 O ATOM 0 H SER A 16 1.715 -1.265 -1.148 1.00 0.00 H new ATOM 0 HA SER A 16 4.331 -0.846 -2.383 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.450 -3.123 -1.757 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.163 -2.917 -2.928 1.00 0.00 H new ATOM 0 HG SER A 16 3.972 -4.072 -3.806 1.00 0.00 H new ATOM 208 N LYS A 17 3.714 -0.112 -4.707 1.00 0.00 N ATOM 209 CA LYS A 17 3.429 0.588 -5.980 1.00 0.00 C ATOM 210 C LYS A 17 2.353 -0.099 -6.833 1.00 0.00 C ATOM 211 O LYS A 17 1.741 0.544 -7.691 1.00 0.00 O ATOM 212 CB LYS A 17 4.715 0.727 -6.802 1.00 0.00 C ATOM 213 CG LYS A 17 5.697 1.748 -6.247 1.00 0.00 C ATOM 214 CD LYS A 17 6.953 1.831 -7.097 1.00 0.00 C ATOM 215 CE LYS A 17 7.930 2.859 -6.549 1.00 0.00 C ATOM 216 NZ LYS A 17 9.158 2.959 -7.385 1.00 0.00 N ATOM 0 H LYS A 17 4.699 -0.346 -4.586 1.00 0.00 H new ATOM 0 HA LYS A 17 3.038 1.568 -5.706 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.207 -0.244 -6.854 1.00 0.00 H new ATOM 0 HB3 LYS A 17 4.453 1.007 -7.822 1.00 0.00 H new ATOM 0 HG2 LYS A 17 5.220 2.727 -6.204 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.965 1.479 -5.225 1.00 0.00 H new ATOM 0 HD2 LYS A 17 7.434 0.854 -7.133 1.00 0.00 H new ATOM 0 HD3 LYS A 17 6.684 2.092 -8.121 1.00 0.00 H new ATOM 0 HE2 LYS A 17 7.443 3.833 -6.501 1.00 0.00 H new ATOM 0 HE3 LYS A 17 8.206 2.590 -5.529 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 9.798 3.670 -6.978 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 9.637 2.036 -7.410 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 8.898 3.241 -8.352 1.00 0.00 H new ATOM 230 N PHE A 18 2.130 -1.400 -6.594 1.00 0.00 N ATOM 231 CA PHE A 18 1.117 -2.173 -7.329 1.00 0.00 C ATOM 232 C PHE A 18 -0.304 -1.852 -6.832 1.00 0.00 C ATOM 233 O PHE A 18 -1.292 -2.319 -7.410 1.00 0.00 O ATOM 234 CB PHE A 18 1.396 -3.674 -7.193 1.00 0.00 C ATOM 235 CG PHE A 18 2.602 -4.141 -7.962 1.00 0.00 C ATOM 236 CD1 PHE A 18 3.854 -4.157 -7.370 1.00 0.00 C ATOM 237 CD2 PHE A 18 2.481 -4.563 -9.277 1.00 0.00 C ATOM 238 CE1 PHE A 18 4.964 -4.586 -8.074 1.00 0.00 C ATOM 239 CE2 PHE A 18 3.588 -4.993 -9.986 1.00 0.00 C ATOM 240 CZ PHE A 18 4.830 -5.005 -9.383 1.00 0.00 C ATOM 0 H PHE A 18 2.639 -1.941 -5.895 1.00 0.00 H new ATOM 0 HA PHE A 18 1.178 -1.890 -8.380 1.00 0.00 H new ATOM 0 HB2 PHE A 18 1.534 -3.914 -6.139 1.00 0.00 H new ATOM 0 HB3 PHE A 18 0.522 -4.229 -7.535 1.00 0.00 H new ATOM 0 HD1 PHE A 18 3.965 -3.831 -6.346 1.00 0.00 H new ATOM 0 HD2 PHE A 18 1.512 -4.556 -9.753 1.00 0.00 H new ATOM 0 HE1 PHE A 18 5.935 -4.593 -7.601 1.00 0.00 H new ATOM 0 HE2 PHE A 18 3.481 -5.319 -11.010 1.00 0.00 H new ATOM 0 HZ PHE A 18 5.696 -5.342 -9.934 1.00 0.00 H new ATOM 250 N GLY A 19 -0.383 -1.047 -5.761 1.00 0.00 N ATOM 251 CA GLY A 19 -1.662 -0.656 -5.186 1.00 0.00 C ATOM 252 C GLY A 19 -2.085 -1.558 -4.044 1.00 0.00 C ATOM 253 O GLY A 19 -3.230 -2.019 -4.011 1.00 0.00 O ATOM 0 H GLY A 19 0.429 -0.658 -5.282 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -1.597 0.372 -4.828 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.427 -0.675 -5.962 1.00 0.00 H new ATOM 257 N PHE A 20 -1.160 -1.807 -3.105 1.00 0.00 N ATOM 258 CA PHE A 20 -1.445 -2.674 -1.952 1.00 0.00 C ATOM 259 C PHE A 20 -0.895 -2.083 -0.652 1.00 0.00 C ATOM 260 O PHE A 20 -0.048 -1.187 -0.678 1.00 0.00 O ATOM 261 CB PHE A 20 -0.870 -4.080 -2.181 1.00 0.00 C ATOM 262 CG PHE A 20 -1.585 -4.862 -3.249 1.00 0.00 C ATOM 263 CD1 PHE A 20 -2.658 -5.678 -2.926 1.00 0.00 C ATOM 264 CD2 PHE A 20 -1.183 -4.781 -4.572 1.00 0.00 C ATOM 265 CE1 PHE A 20 -3.318 -6.397 -3.905 1.00 0.00 C ATOM 266 CE2 PHE A 20 -1.839 -5.499 -5.555 1.00 0.00 C ATOM 267 CZ PHE A 20 -2.907 -6.309 -5.220 1.00 0.00 C ATOM 0 H PHE A 20 -0.215 -1.423 -3.121 1.00 0.00 H new ATOM 0 HA PHE A 20 -2.528 -2.745 -1.854 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.182 -3.992 -2.451 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -0.914 -4.637 -1.245 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -2.982 -5.753 -1.898 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -0.348 -4.150 -4.839 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -4.155 -7.027 -3.641 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.517 -5.427 -6.583 1.00 0.00 H new ATOM 0 HZ PHE A 20 -3.420 -6.872 -5.986 1.00 0.00 H new ATOM 277 N CYS A 21 -1.393 -2.596 0.483 1.00 0.00 N ATOM 278 CA CYS A 21 -0.971 -2.138 1.805 1.00 0.00 C ATOM 279 C CYS A 21 -0.575 -3.318 2.691 1.00 0.00 C ATOM 280 O CYS A 21 -1.129 -4.413 2.556 1.00 0.00 O ATOM 281 CB CYS A 21 -2.095 -1.337 2.465 1.00 0.00 C ATOM 282 SG CYS A 21 -1.551 0.228 3.221 1.00 0.00 S ATOM 0 H CYS A 21 -2.095 -3.335 0.505 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.098 -1.496 1.683 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.859 -1.121 1.718 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.564 -1.954 3.231 1.00 0.00 H new ATOM 288 N GLY A 22 0.386 -3.082 3.597 1.00 0.00 N ATOM 289 CA GLY A 22 0.852 -4.132 4.496 1.00 0.00 C ATOM 290 C GLY A 22 2.033 -3.693 5.341 1.00 0.00 C ATOM 291 O GLY A 22 2.650 -2.661 5.063 1.00 0.00 O ATOM 0 H GLY A 22 0.847 -2.181 3.721 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.034 -4.435 5.150 1.00 0.00 H new ATOM 0 HA3 GLY A 22 1.134 -5.008 3.911 1.00 0.00 H new ATOM 295 N SER A 23 2.350 -4.486 6.369 1.00 0.00 N ATOM 296 CA SER A 23 3.460 -4.186 7.270 1.00 0.00 C ATOM 297 C SER A 23 4.501 -5.303 7.251 1.00 0.00 C ATOM 298 O SER A 23 4.163 -6.474 7.059 1.00 0.00 O ATOM 299 CB SER A 23 2.941 -3.975 8.696 1.00 0.00 C ATOM 300 OG SER A 23 3.955 -3.460 9.544 1.00 0.00 O ATOM 0 H SER A 23 1.849 -5.345 6.596 1.00 0.00 H new ATOM 0 HA SER A 23 3.938 -3.270 6.924 1.00 0.00 H new ATOM 0 HB2 SER A 23 2.095 -3.288 8.679 1.00 0.00 H new ATOM 0 HB3 SER A 23 2.576 -4.921 9.096 1.00 0.00 H new ATOM 0 HG SER A 23 3.594 -3.334 10.446 1.00 0.00 H new ATOM 306 N GLY A 24 5.767 -4.920 7.454 1.00 0.00 N ATOM 307 CA GLY A 24 6.862 -5.881 7.466 1.00 0.00 C ATOM 308 C GLY A 24 7.784 -5.748 6.253 1.00 0.00 C ATOM 309 O GLY A 24 7.529 -4.903 5.390 1.00 0.00 O ATOM 0 H GLY A 24 6.052 -3.953 7.611 1.00 0.00 H new ATOM 0 HA2 GLY A 24 7.446 -5.747 8.376 1.00 0.00 H new ATOM 0 HA3 GLY A 24 6.452 -6.891 7.496 1.00 0.00 H new ATOM 313 N PRO A 25 8.875 -6.573 6.149 1.00 0.00 N ATOM 314 CA PRO A 25 9.817 -6.518 5.016 1.00 0.00 C ATOM 315 C PRO A 25 9.268 -7.223 3.763 1.00 0.00 C ATOM 316 O PRO A 25 9.813 -8.232 3.295 1.00 0.00 O ATOM 317 CB PRO A 25 11.080 -7.230 5.553 1.00 0.00 C ATOM 318 CG PRO A 25 10.790 -7.577 6.981 1.00 0.00 C ATOM 319 CD PRO A 25 9.296 -7.607 7.113 1.00 0.00 C ATOM 0 HA PRO A 25 10.008 -5.495 4.693 1.00 0.00 H new ATOM 0 HB2 PRO A 25 11.299 -8.126 4.972 1.00 0.00 H new ATOM 0 HB3 PRO A 25 11.953 -6.582 5.480 1.00 0.00 H new ATOM 0 HG2 PRO A 25 11.223 -8.543 7.242 1.00 0.00 H new ATOM 0 HG3 PRO A 25 11.225 -6.840 7.656 1.00 0.00 H new ATOM 0 HD2 PRO A 25 8.885 -8.586 6.865 1.00 0.00 H new ATOM 0 HD3 PRO A 25 8.972 -7.373 8.127 1.00 0.00 H new ATOM 327 N ALA A 26 8.174 -6.666 3.234 1.00 0.00 N ATOM 328 CA ALA A 26 7.503 -7.196 2.042 1.00 0.00 C ATOM 329 C ALA A 26 6.876 -6.053 1.252 1.00 0.00 C ATOM 330 O ALA A 26 6.999 -5.990 0.025 1.00 0.00 O ATOM 331 CB ALA A 26 6.443 -8.231 2.420 1.00 0.00 C ATOM 0 H ALA A 26 7.728 -5.834 3.620 1.00 0.00 H new ATOM 0 HA ALA A 26 8.246 -7.695 1.420 1.00 0.00 H new ATOM 0 HB1 ALA A 26 5.962 -8.606 1.517 1.00 0.00 H new ATOM 0 HB2 ALA A 26 6.915 -9.058 2.950 1.00 0.00 H new ATOM 0 HB3 ALA A 26 5.695 -7.767 3.063 1.00 0.00 H new ATOM 337 N TYR A 27 6.206 -5.155 1.980 1.00 0.00 N ATOM 338 CA TYR A 27 5.567 -3.979 1.396 1.00 0.00 C ATOM 339 C TYR A 27 6.458 -2.750 1.595 1.00 0.00 C ATOM 340 O TYR A 27 6.205 -1.688 1.016 1.00 0.00 O ATOM 341 CB TYR A 27 4.188 -3.744 2.029 1.00 0.00 C ATOM 342 CG TYR A 27 3.203 -4.869 1.791 1.00 0.00 C ATOM 343 CD1 TYR A 27 3.134 -5.949 2.660 1.00 0.00 C ATOM 344 CD2 TYR A 27 2.346 -4.853 0.697 1.00 0.00 C ATOM 345 CE1 TYR A 27 2.241 -6.983 2.448 1.00 0.00 C ATOM 346 CE2 TYR A 27 1.450 -5.882 0.479 1.00 0.00 C ATOM 347 CZ TYR A 27 1.402 -6.944 1.356 1.00 0.00 C ATOM 348 OH TYR A 27 0.512 -7.971 1.141 1.00 0.00 O ATOM 0 H TYR A 27 6.093 -5.226 2.991 1.00 0.00 H new ATOM 0 HA TYR A 27 5.429 -4.150 0.328 1.00 0.00 H new ATOM 0 HB2 TYR A 27 4.311 -3.604 3.103 1.00 0.00 H new ATOM 0 HB3 TYR A 27 3.770 -2.819 1.632 1.00 0.00 H new ATOM 0 HD1 TYR A 27 3.790 -5.982 3.517 1.00 0.00 H new ATOM 0 HD2 TYR A 27 2.381 -4.023 0.006 1.00 0.00 H new ATOM 0 HE1 TYR A 27 2.201 -7.816 3.134 1.00 0.00 H new ATOM 0 HE2 TYR A 27 0.790 -5.854 -0.375 1.00 0.00 H new ATOM 0 HH TYR A 27 -0.007 -7.790 0.329 1.00 0.00 H new ATOM 358 N CYS A 28 7.505 -2.915 2.421 1.00 0.00 N ATOM 359 CA CYS A 28 8.453 -1.845 2.712 1.00 0.00 C ATOM 360 C CYS A 28 9.894 -2.290 2.448 1.00 0.00 C ATOM 361 O CYS A 28 10.689 -1.524 1.895 1.00 0.00 O ATOM 362 CB CYS A 28 8.304 -1.371 4.160 1.00 0.00 C ATOM 363 SG CYS A 28 7.442 0.225 4.334 1.00 0.00 S ATOM 0 H CYS A 28 7.711 -3.792 2.900 1.00 0.00 H new ATOM 0 HA CYS A 28 8.227 -1.014 2.044 1.00 0.00 H new ATOM 0 HB2 CYS A 28 7.761 -2.129 4.725 1.00 0.00 H new ATOM 0 HB3 CYS A 28 9.294 -1.288 4.608 1.00 0.00 H new