USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 185 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 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 120:sc= -2.17! USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= -1.25 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -7.312 -7.170 6.001 1.00 0.00 N ATOM 2 CA ALA A 1 -7.437 -5.895 5.251 1.00 0.00 C ATOM 3 C ALA A 1 -6.068 -5.358 4.849 1.00 0.00 C ATOM 4 O ALA A 1 -5.156 -5.284 5.679 1.00 0.00 O ATOM 5 CB ALA A 1 -8.184 -4.865 6.085 1.00 0.00 C ATOM 0 H1 ALA A 1 -8.258 -7.513 6.262 1.00 0.00 H new ATOM 0 H2 ALA A 1 -6.839 -7.879 5.405 1.00 0.00 H new ATOM 0 H3 ALA A 1 -6.751 -7.013 6.862 1.00 0.00 H new ATOM 0 HA ALA A 1 -8.003 -6.091 4.341 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -8.269 -3.935 5.524 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -9.180 -5.240 6.319 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -7.639 -4.682 7.011 1.00 0.00 H new ATOM 13 N GLY A 2 -5.939 -4.986 3.571 1.00 0.00 N ATOM 14 CA GLY A 2 -4.683 -4.456 3.058 1.00 0.00 C ATOM 15 C GLY A 2 -4.818 -3.903 1.653 1.00 0.00 C ATOM 16 O GLY A 2 -4.232 -4.444 0.711 1.00 0.00 O ATOM 0 H GLY A 2 -6.688 -5.044 2.881 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -4.326 -3.669 3.722 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -3.930 -5.244 3.064 1.00 0.00 H new ATOM 20 N GLU A 3 -5.593 -2.823 1.519 1.00 0.00 N ATOM 21 CA GLU A 3 -5.819 -2.177 0.224 1.00 0.00 C ATOM 22 C GLU A 3 -5.337 -0.730 0.247 1.00 0.00 C ATOM 23 O GLU A 3 -5.534 -0.020 1.237 1.00 0.00 O ATOM 24 CB GLU A 3 -7.305 -2.225 -0.152 1.00 0.00 C ATOM 25 CG GLU A 3 -7.790 -3.606 -0.570 1.00 0.00 C ATOM 26 CD GLU A 3 -9.257 -3.617 -0.952 1.00 0.00 C ATOM 27 OE1 GLU A 3 -10.102 -3.826 -0.057 1.00 0.00 O ATOM 28 OE2 GLU A 3 -9.561 -3.416 -2.148 1.00 0.00 O ATOM 0 H GLU A 3 -6.077 -2.376 2.297 1.00 0.00 H new ATOM 0 HA GLU A 3 -5.247 -2.723 -0.526 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -7.896 -1.885 0.698 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -7.486 -1.525 -0.967 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -7.196 -3.956 -1.414 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -7.626 -4.308 0.248 1.00 0.00 H new ATOM 35 N CYS A 4 -4.707 -0.308 -0.852 1.00 0.00 N ATOM 36 CA CYS A 4 -4.188 1.054 -0.981 1.00 0.00 C ATOM 37 C CYS A 4 -5.006 1.847 -1.994 1.00 0.00 C ATOM 38 O CYS A 4 -5.424 1.306 -3.022 1.00 0.00 O ATOM 39 CB CYS A 4 -2.719 1.022 -1.408 1.00 0.00 C ATOM 40 SG CYS A 4 -1.824 2.586 -1.137 1.00 0.00 S ATOM 0 H CYS A 4 -4.544 -0.895 -1.670 1.00 0.00 H new ATOM 0 HA CYS A 4 -4.266 1.544 -0.010 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.211 0.227 -0.861 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -2.666 0.765 -2.466 1.00 0.00 H new ATOM 46 N VAL A 5 -5.229 3.128 -1.692 1.00 0.00 N ATOM 47 CA VAL A 5 -6.000 4.015 -2.569 1.00 0.00 C ATOM 48 C VAL A 5 -5.053 4.962 -3.319 1.00 0.00 C ATOM 49 O VAL A 5 -4.654 6.009 -2.796 1.00 0.00 O ATOM 50 CB VAL A 5 -7.079 4.833 -1.785 1.00 0.00 C ATOM 51 CG1 VAL A 5 -8.099 5.461 -2.736 1.00 0.00 C ATOM 52 CG2 VAL A 5 -7.801 3.967 -0.755 1.00 0.00 C ATOM 0 H VAL A 5 -4.885 3.577 -0.843 1.00 0.00 H new ATOM 0 HA VAL A 5 -6.531 3.388 -3.285 1.00 0.00 H new ATOM 0 HB VAL A 5 -6.552 5.629 -1.259 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -8.835 6.023 -2.161 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -7.588 6.133 -3.426 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -8.602 4.676 -3.300 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -8.543 4.569 -0.230 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -8.297 3.138 -1.260 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -7.079 3.575 -0.039 1.00 0.00 H new ATOM 62 N ARG A 6 -4.684 4.563 -4.555 1.00 0.00 N ATOM 63 CA ARG A 6 -3.775 5.337 -5.442 1.00 0.00 C ATOM 64 C ARG A 6 -2.428 5.676 -4.768 1.00 0.00 C ATOM 65 O ARG A 6 -1.758 6.651 -5.133 1.00 0.00 O ATOM 66 CB ARG A 6 -4.465 6.619 -5.955 1.00 0.00 C ATOM 67 CG ARG A 6 -5.553 6.360 -6.987 1.00 0.00 C ATOM 68 CD ARG A 6 -6.181 7.655 -7.473 1.00 0.00 C ATOM 69 NE ARG A 6 -7.215 7.420 -8.487 1.00 0.00 N ATOM 70 CZ ARG A 6 -7.781 8.376 -9.237 1.00 0.00 C ATOM 71 NH1 ARG A 6 -7.429 9.653 -9.106 1.00 0.00 N ATOM 72 NH2 ARG A 6 -8.709 8.046 -10.126 1.00 0.00 N ATOM 0 H ARG A 6 -5.008 3.690 -4.972 1.00 0.00 H new ATOM 0 HA ARG A 6 -3.550 4.694 -6.293 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -4.900 7.150 -5.108 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -3.712 7.276 -6.391 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -5.131 5.819 -7.834 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -6.323 5.722 -6.553 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -6.618 8.186 -6.627 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -5.406 8.300 -7.888 1.00 0.00 H new ATOM 0 HE ARG A 6 -7.526 6.459 -8.632 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -6.717 9.919 -8.426 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -7.871 10.366 -9.686 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -8.987 7.071 -10.235 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -9.144 8.768 -10.700 1.00 0.00 H new ATOM 86 N GLY A 7 -2.034 4.838 -3.801 1.00 0.00 N ATOM 87 CA GLY A 7 -0.783 5.037 -3.076 1.00 0.00 C ATOM 88 C GLY A 7 -0.942 5.915 -1.846 1.00 0.00 C ATOM 89 O GLY A 7 -0.143 6.832 -1.629 1.00 0.00 O ATOM 0 H GLY A 7 -2.566 4.019 -3.506 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.386 4.068 -2.775 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.050 5.488 -3.745 1.00 0.00 H new ATOM 93 N ARG A 8 -1.977 5.633 -1.044 1.00 0.00 N ATOM 94 CA ARG A 8 -2.251 6.401 0.174 1.00 0.00 C ATOM 95 C ARG A 8 -2.520 5.477 1.362 1.00 0.00 C ATOM 96 O ARG A 8 -3.490 4.711 1.364 1.00 0.00 O ATOM 97 CB ARG A 8 -3.442 7.348 -0.038 1.00 0.00 C ATOM 98 CG ARG A 8 -3.129 8.542 -0.930 1.00 0.00 C ATOM 99 CD ARG A 8 -4.326 9.472 -1.072 1.00 0.00 C ATOM 100 NE ARG A 8 -4.562 10.267 0.141 1.00 0.00 N ATOM 101 CZ ARG A 8 -5.421 11.293 0.227 1.00 0.00 C ATOM 102 NH1 ARG A 8 -6.148 11.675 -0.822 1.00 0.00 N ATOM 103 NH2 ARG A 8 -5.553 11.941 1.376 1.00 0.00 N ATOM 0 H ARG A 8 -2.639 4.877 -1.219 1.00 0.00 H new ATOM 0 HA ARG A 8 -1.364 6.995 0.397 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -4.267 6.786 -0.476 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -3.783 7.711 0.932 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -2.287 9.095 -0.514 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -2.824 8.189 -1.915 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -4.165 10.142 -1.917 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -5.216 8.884 -1.297 1.00 0.00 H new ATOM 0 HE ARG A 8 -4.034 10.021 0.978 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -6.057 11.184 -1.712 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -6.796 12.458 -0.736 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -5.003 11.658 2.187 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -6.204 12.722 1.449 1.00 0.00 H new ATOM 117 N CYS A 9 -1.634 5.552 2.364 1.00 0.00 N ATOM 118 CA CYS A 9 -1.743 4.744 3.583 1.00 0.00 C ATOM 119 C CYS A 9 -1.327 5.570 4.813 1.00 0.00 C ATOM 120 O CYS A 9 -0.582 6.544 4.669 1.00 0.00 O ATOM 121 CB CYS A 9 -0.873 3.484 3.476 1.00 0.00 C ATOM 122 SG CYS A 9 -1.821 1.925 3.468 1.00 0.00 S ATOM 0 H CYS A 9 -0.825 6.173 2.352 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.783 4.440 3.699 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.280 3.541 2.563 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.172 3.467 4.311 1.00 0.00 H new ATOM 128 N PRO A 10 -1.793 5.199 6.052 1.00 0.00 N ATOM 129 CA PRO A 10 -1.446 5.941 7.288 1.00 0.00 C ATOM 130 C PRO A 10 0.045 5.818 7.673 1.00 0.00 C ATOM 131 O PRO A 10 0.883 5.503 6.822 1.00 0.00 O ATOM 132 CB PRO A 10 -2.358 5.297 8.349 1.00 0.00 C ATOM 133 CG PRO A 10 -2.633 3.928 7.841 1.00 0.00 C ATOM 134 CD PRO A 10 -2.696 4.054 6.345 1.00 0.00 C ATOM 0 HA PRO A 10 -1.596 7.015 7.176 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -1.869 5.266 9.323 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -3.280 5.864 8.473 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -1.849 3.234 8.143 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -3.571 3.543 8.241 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -2.360 3.142 5.851 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -3.712 4.247 6.001 1.00 0.00 H new ATOM 142 N GLY A 11 0.355 6.069 8.952 1.00 0.00 N ATOM 143 CA GLY A 11 1.729 5.999 9.432 1.00 0.00 C ATOM 144 C GLY A 11 2.033 4.709 10.173 1.00 0.00 C ATOM 145 O GLY A 11 2.802 4.712 11.139 1.00 0.00 O ATOM 0 H GLY A 11 -0.329 6.321 9.666 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.409 6.094 8.586 1.00 0.00 H new ATOM 0 HA3 GLY A 11 1.921 6.845 10.092 1.00 0.00 H new ATOM 149 N GLY A 12 1.424 3.610 9.717 1.00 0.00 N ATOM 150 CA GLY A 12 1.634 2.308 10.337 1.00 0.00 C ATOM 151 C GLY A 12 2.147 1.271 9.355 1.00 0.00 C ATOM 152 O GLY A 12 3.088 0.533 9.662 1.00 0.00 O ATOM 0 H GLY A 12 0.784 3.601 8.923 1.00 0.00 H new ATOM 0 HA2 GLY A 12 2.345 2.410 11.157 1.00 0.00 H new ATOM 0 HA3 GLY A 12 0.696 1.960 10.770 1.00 0.00 H new ATOM 156 N LEU A 13 1.523 1.221 8.174 1.00 0.00 N ATOM 157 CA LEU A 13 1.901 0.273 7.126 1.00 0.00 C ATOM 158 C LEU A 13 2.485 1.006 5.903 1.00 0.00 C ATOM 159 O LEU A 13 2.638 2.231 5.926 1.00 0.00 O ATOM 160 CB LEU A 13 0.694 -0.618 6.743 1.00 0.00 C ATOM 161 CG LEU A 13 -0.588 0.102 6.285 1.00 0.00 C ATOM 162 CD1 LEU A 13 -1.385 -0.791 5.350 1.00 0.00 C ATOM 163 CD2 LEU A 13 -1.446 0.506 7.479 1.00 0.00 C ATOM 0 H LEU A 13 0.747 1.833 7.920 1.00 0.00 H new ATOM 0 HA LEU A 13 2.685 -0.379 7.512 1.00 0.00 H new ATOM 0 HB2 LEU A 13 1.009 -1.290 5.945 1.00 0.00 H new ATOM 0 HB3 LEU A 13 0.445 -1.239 7.603 1.00 0.00 H new ATOM 0 HG LEU A 13 -0.296 1.007 5.753 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -2.289 -0.271 5.033 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.781 -1.034 4.476 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.658 -1.710 5.869 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.345 1.012 7.127 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.728 -0.384 8.042 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.880 1.179 8.123 1.00 0.00 H new ATOM 175 N CYS A 14 2.806 0.249 4.841 1.00 0.00 N ATOM 176 CA CYS A 14 3.390 0.820 3.624 1.00 0.00 C ATOM 177 C CYS A 14 2.558 0.474 2.390 1.00 0.00 C ATOM 178 O CYS A 14 1.827 -0.521 2.384 1.00 0.00 O ATOM 179 CB CYS A 14 4.825 0.316 3.446 1.00 0.00 C ATOM 180 SG CYS A 14 5.902 0.621 4.883 1.00 0.00 S ATOM 0 H CYS A 14 2.669 -0.761 4.804 1.00 0.00 H new ATOM 0 HA CYS A 14 3.397 1.905 3.731 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.800 -0.755 3.244 1.00 0.00 H new ATOM 0 HB3 CYS A 14 5.261 0.795 2.570 1.00 0.00 H new ATOM 186 N CYS A 15 2.682 1.308 1.348 1.00 0.00 N ATOM 187 CA CYS A 15 1.953 1.107 0.096 1.00 0.00 C ATOM 188 C CYS A 15 2.912 0.864 -1.066 1.00 0.00 C ATOM 189 O CYS A 15 3.900 1.586 -1.228 1.00 0.00 O ATOM 190 CB CYS A 15 1.063 2.319 -0.205 1.00 0.00 C ATOM 191 SG CYS A 15 0.072 2.166 -1.731 1.00 0.00 S ATOM 0 H CYS A 15 3.284 2.131 1.352 1.00 0.00 H new ATOM 0 HA CYS A 15 1.325 0.224 0.213 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.389 2.478 0.637 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.692 3.206 -0.282 1.00 0.00 H new ATOM 197 N SER A 16 2.603 -0.161 -1.867 1.00 0.00 N ATOM 198 CA SER A 16 3.408 -0.517 -3.032 1.00 0.00 C ATOM 199 C SER A 16 2.813 0.095 -4.299 1.00 0.00 C ATOM 200 O SER A 16 1.584 0.181 -4.436 1.00 0.00 O ATOM 201 CB SER A 16 3.506 -2.039 -3.175 1.00 0.00 C ATOM 202 OG SER A 16 2.222 -2.639 -3.189 1.00 0.00 O ATOM 0 H SER A 16 1.791 -0.762 -1.724 1.00 0.00 H new ATOM 0 HA SER A 16 4.412 -0.117 -2.889 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.035 -2.287 -4.095 1.00 0.00 H new ATOM 0 HB3 SER A 16 4.091 -2.447 -2.351 1.00 0.00 H new ATOM 0 HG SER A 16 2.095 -3.119 -4.034 1.00 0.00 H new ATOM 208 N LYS A 17 3.706 0.483 -5.229 1.00 0.00 N ATOM 209 CA LYS A 17 3.333 1.123 -6.511 1.00 0.00 C ATOM 210 C LYS A 17 2.341 0.298 -7.346 1.00 0.00 C ATOM 211 O LYS A 17 1.687 0.842 -8.242 1.00 0.00 O ATOM 212 CB LYS A 17 4.589 1.400 -7.344 1.00 0.00 C ATOM 213 CG LYS A 17 5.429 2.557 -6.824 1.00 0.00 C ATOM 214 CD LYS A 17 6.656 2.789 -7.692 1.00 0.00 C ATOM 215 CE LYS A 17 7.496 3.943 -7.170 1.00 0.00 C ATOM 216 NZ LYS A 17 8.702 4.178 -8.012 1.00 0.00 N ATOM 0 H LYS A 17 4.712 0.362 -5.114 1.00 0.00 H new ATOM 0 HA LYS A 17 2.830 2.054 -6.250 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.203 0.500 -7.368 1.00 0.00 H new ATOM 0 HB3 LYS A 17 4.293 1.612 -8.371 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.824 3.464 -6.797 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.740 2.351 -5.800 1.00 0.00 H new ATOM 0 HD2 LYS A 17 7.260 1.882 -7.721 1.00 0.00 H new ATOM 0 HD3 LYS A 17 6.345 2.998 -8.716 1.00 0.00 H new ATOM 0 HE2 LYS A 17 6.891 4.849 -7.142 1.00 0.00 H new ATOM 0 HE3 LYS A 17 7.804 3.734 -6.146 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 9.248 4.973 -7.622 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 9.293 3.322 -8.018 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 8.408 4.403 -8.984 1.00 0.00 H new ATOM 230 N PHE A 18 2.234 -1.005 -7.050 1.00 0.00 N ATOM 231 CA PHE A 18 1.309 -1.901 -7.761 1.00 0.00 C ATOM 232 C PHE A 18 -0.141 -1.694 -7.296 1.00 0.00 C ATOM 233 O PHE A 18 -1.076 -2.258 -7.876 1.00 0.00 O ATOM 234 CB PHE A 18 1.723 -3.363 -7.554 1.00 0.00 C ATOM 235 CG PHE A 18 2.989 -3.744 -8.271 1.00 0.00 C ATOM 236 CD1 PHE A 18 2.949 -4.230 -9.568 1.00 0.00 C ATOM 237 CD2 PHE A 18 4.219 -3.619 -7.644 1.00 0.00 C ATOM 238 CE1 PHE A 18 4.111 -4.581 -10.228 1.00 0.00 C ATOM 239 CE2 PHE A 18 5.385 -3.968 -8.299 1.00 0.00 C ATOM 240 CZ PHE A 18 5.331 -4.450 -9.592 1.00 0.00 C ATOM 0 H PHE A 18 2.779 -1.464 -6.320 1.00 0.00 H new ATOM 0 HA PHE A 18 1.361 -1.659 -8.823 1.00 0.00 H new ATOM 0 HB2 PHE A 18 1.852 -3.547 -6.487 1.00 0.00 H new ATOM 0 HB3 PHE A 18 0.915 -4.011 -7.894 1.00 0.00 H new ATOM 0 HD1 PHE A 18 1.998 -4.336 -10.069 1.00 0.00 H new ATOM 0 HD2 PHE A 18 4.267 -3.245 -6.632 1.00 0.00 H new ATOM 0 HE1 PHE A 18 4.066 -4.957 -11.239 1.00 0.00 H new ATOM 0 HE2 PHE A 18 6.337 -3.864 -7.800 1.00 0.00 H new ATOM 0 HZ PHE A 18 6.241 -4.724 -10.105 1.00 0.00 H new ATOM 250 N GLY A 19 -0.309 -0.870 -6.249 1.00 0.00 N ATOM 251 CA GLY A 19 -1.626 -0.577 -5.704 1.00 0.00 C ATOM 252 C GLY A 19 -1.983 -1.469 -4.531 1.00 0.00 C ATOM 253 O GLY A 19 -3.087 -2.018 -4.484 1.00 0.00 O ATOM 0 H GLY A 19 0.458 -0.399 -5.769 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -1.660 0.465 -5.387 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.374 -0.696 -6.488 1.00 0.00 H new ATOM 257 N PHE A 20 -1.046 -1.610 -3.582 1.00 0.00 N ATOM 258 CA PHE A 20 -1.270 -2.455 -2.398 1.00 0.00 C ATOM 259 C PHE A 20 -0.775 -1.781 -1.118 1.00 0.00 C ATOM 260 O PHE A 20 0.096 -0.910 -1.163 1.00 0.00 O ATOM 261 CB PHE A 20 -0.580 -3.817 -2.568 1.00 0.00 C ATOM 262 CG PHE A 20 -1.224 -4.698 -3.604 1.00 0.00 C ATOM 263 CD1 PHE A 20 -0.820 -4.643 -4.929 1.00 0.00 C ATOM 264 CD2 PHE A 20 -2.230 -5.583 -3.251 1.00 0.00 C ATOM 265 CE1 PHE A 20 -1.409 -5.453 -5.881 1.00 0.00 C ATOM 266 CE2 PHE A 20 -2.823 -6.395 -4.199 1.00 0.00 C ATOM 267 CZ PHE A 20 -2.411 -6.330 -5.517 1.00 0.00 C ATOM 0 H PHE A 20 -0.134 -1.155 -3.609 1.00 0.00 H new ATOM 0 HA PHE A 20 -2.346 -2.604 -2.307 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.463 -3.654 -2.840 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -0.582 -4.337 -1.610 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -0.036 -3.959 -5.220 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.555 -5.639 -2.222 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -1.085 -5.400 -6.910 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -3.607 -7.079 -3.911 1.00 0.00 H new ATOM 0 HZ PHE A 20 -2.872 -6.964 -6.260 1.00 0.00 H new ATOM 277 N CYS A 21 -1.356 -2.192 0.018 1.00 0.00 N ATOM 278 CA CYS A 21 -0.994 -1.655 1.333 1.00 0.00 C ATOM 279 C CYS A 21 -0.900 -2.777 2.364 1.00 0.00 C ATOM 280 O CYS A 21 -1.817 -3.596 2.481 1.00 0.00 O ATOM 281 CB CYS A 21 -2.014 -0.604 1.784 1.00 0.00 C ATOM 282 SG CYS A 21 -1.417 1.115 1.650 1.00 0.00 S ATOM 0 H CYS A 21 -2.087 -2.903 0.049 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.017 -1.178 1.250 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.919 -0.711 1.186 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.291 -0.802 2.820 1.00 0.00 H new ATOM 288 N GLY A 22 0.215 -2.803 3.107 1.00 0.00 N ATOM 289 CA GLY A 22 0.427 -3.830 4.119 1.00 0.00 C ATOM 290 C GLY A 22 1.546 -3.487 5.086 1.00 0.00 C ATOM 291 O GLY A 22 2.258 -2.497 4.894 1.00 0.00 O ATOM 0 H GLY A 22 0.975 -2.128 3.023 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.497 -3.977 4.678 1.00 0.00 H new ATOM 0 HA3 GLY A 22 0.656 -4.775 3.627 1.00 0.00 H new ATOM 295 N SER A 23 1.697 -4.318 6.123 1.00 0.00 N ATOM 296 CA SER A 23 2.724 -4.117 7.144 1.00 0.00 C ATOM 297 C SER A 23 3.783 -5.216 7.088 1.00 0.00 C ATOM 298 O SER A 23 3.499 -6.342 6.671 1.00 0.00 O ATOM 299 CB SER A 23 2.086 -4.083 8.535 1.00 0.00 C ATOM 300 OG SER A 23 1.125 -3.047 8.632 1.00 0.00 O ATOM 0 H SER A 23 1.115 -5.141 6.275 1.00 0.00 H new ATOM 0 HA SER A 23 3.211 -3.162 6.945 1.00 0.00 H new ATOM 0 HB2 SER A 23 1.613 -5.042 8.745 1.00 0.00 H new ATOM 0 HB3 SER A 23 2.859 -3.937 9.289 1.00 0.00 H new ATOM 0 HG SER A 23 0.732 -3.049 9.530 1.00 0.00 H new ATOM 306 N GLY A 24 5.004 -4.870 7.516 1.00 0.00 N ATOM 307 CA GLY A 24 6.107 -5.820 7.527 1.00 0.00 C ATOM 308 C GLY A 24 7.090 -5.604 6.375 1.00 0.00 C ATOM 309 O GLY A 24 6.864 -4.718 5.544 1.00 0.00 O ATOM 0 H GLY A 24 5.246 -3.940 7.857 1.00 0.00 H new ATOM 0 HA2 GLY A 24 6.641 -5.738 8.474 1.00 0.00 H new ATOM 0 HA3 GLY A 24 5.708 -6.833 7.473 1.00 0.00 H new ATOM 313 N PRO A 25 8.204 -6.399 6.291 1.00 0.00 N ATOM 314 CA PRO A 25 9.205 -6.265 5.218 1.00 0.00 C ATOM 315 C PRO A 25 8.751 -6.930 3.907 1.00 0.00 C ATOM 316 O PRO A 25 9.353 -7.903 3.432 1.00 0.00 O ATOM 317 CB PRO A 25 10.459 -6.963 5.797 1.00 0.00 C ATOM 318 CG PRO A 25 10.093 -7.399 7.184 1.00 0.00 C ATOM 319 CD PRO A 25 8.595 -7.473 7.223 1.00 0.00 C ATOM 0 HA PRO A 25 9.381 -5.223 4.950 1.00 0.00 H new ATOM 0 HB2 PRO A 25 10.747 -7.817 5.184 1.00 0.00 H new ATOM 0 HB3 PRO A 25 11.310 -6.282 5.815 1.00 0.00 H new ATOM 0 HG2 PRO A 25 10.536 -8.367 7.416 1.00 0.00 H new ATOM 0 HG3 PRO A 25 10.466 -6.692 7.925 1.00 0.00 H new ATOM 0 HD2 PRO A 25 8.227 -8.447 6.899 1.00 0.00 H new ATOM 0 HD3 PRO A 25 8.205 -7.303 8.227 1.00 0.00 H new ATOM 327 N ALA A 26 7.675 -6.380 3.334 1.00 0.00 N ATOM 328 CA ALA A 26 7.101 -6.882 2.082 1.00 0.00 C ATOM 329 C ALA A 26 6.618 -5.716 1.227 1.00 0.00 C ATOM 330 O ALA A 26 6.913 -5.648 0.031 1.00 0.00 O ATOM 331 CB ALA A 26 5.958 -7.860 2.359 1.00 0.00 C ATOM 0 H ALA A 26 7.180 -5.578 3.723 1.00 0.00 H new ATOM 0 HA ALA A 26 7.875 -7.421 1.536 1.00 0.00 H new ATOM 0 HB1 ALA A 26 5.549 -8.218 1.414 1.00 0.00 H new ATOM 0 HB2 ALA A 26 6.334 -8.705 2.935 1.00 0.00 H new ATOM 0 HB3 ALA A 26 5.176 -7.354 2.925 1.00 0.00 H new ATOM 337 N TYR A 27 5.875 -4.806 1.864 1.00 0.00 N ATOM 338 CA TYR A 27 5.356 -3.612 1.202 1.00 0.00 C ATOM 339 C TYR A 27 6.159 -2.383 1.637 1.00 0.00 C ATOM 340 O TYR A 27 5.994 -1.292 1.082 1.00 0.00 O ATOM 341 CB TYR A 27 3.868 -3.414 1.531 1.00 0.00 C ATOM 342 CG TYR A 27 2.975 -4.543 1.055 1.00 0.00 C ATOM 343 CD1 TYR A 27 2.500 -4.578 -0.252 1.00 0.00 C ATOM 344 CD2 TYR A 27 2.610 -5.573 1.913 1.00 0.00 C ATOM 345 CE1 TYR A 27 1.687 -5.607 -0.688 1.00 0.00 C ATOM 346 CE2 TYR A 27 1.798 -6.605 1.483 1.00 0.00 C ATOM 347 CZ TYR A 27 1.340 -6.618 0.182 1.00 0.00 C ATOM 348 OH TYR A 27 0.532 -7.645 -0.249 1.00 0.00 O ATOM 0 H TYR A 27 5.619 -4.878 2.849 1.00 0.00 H new ATOM 0 HA TYR A 27 5.456 -3.741 0.124 1.00 0.00 H new ATOM 0 HB2 TYR A 27 3.756 -3.307 2.610 1.00 0.00 H new ATOM 0 HB3 TYR A 27 3.528 -2.481 1.081 1.00 0.00 H new ATOM 0 HD1 TYR A 27 2.771 -3.788 -0.937 1.00 0.00 H new ATOM 0 HD2 TYR A 27 2.967 -5.567 2.932 1.00 0.00 H new ATOM 0 HE1 TYR A 27 1.325 -5.619 -1.706 1.00 0.00 H new ATOM 0 HE2 TYR A 27 1.523 -7.398 2.163 1.00 0.00 H new ATOM 0 HH TYR A 27 0.384 -8.275 0.487 1.00 0.00 H new ATOM 358 N CYS A 28 7.037 -2.583 2.634 1.00 0.00 N ATOM 359 CA CYS A 28 7.880 -1.516 3.163 1.00 0.00 C ATOM 360 C CYS A 28 9.286 -1.565 2.563 1.00 0.00 C ATOM 361 O CYS A 28 9.846 -0.525 2.204 1.00 0.00 O ATOM 362 CB CYS A 28 7.955 -1.603 4.690 1.00 0.00 C ATOM 363 SG CYS A 28 6.381 -1.242 5.533 1.00 0.00 S ATOM 0 H CYS A 28 7.176 -3.485 3.088 1.00 0.00 H new ATOM 0 HA CYS A 28 7.427 -0.565 2.882 1.00 0.00 H new ATOM 0 HB2 CYS A 28 8.284 -2.604 4.971 1.00 0.00 H new ATOM 0 HB3 CYS A 28 8.714 -0.906 5.046 1.00 0.00 H new ATOM 369 N GLY A 29 9.845 -2.779 2.460 1.00 0.00 N ATOM 370 CA GLY A 29 11.179 -2.956 1.905 1.00 0.00 C ATOM 371 C GLY A 29 11.152 -3.412 0.460 1.00 0.00 C ATOM 372 O GLY A 29 10.582 -4.463 0.149 1.00 0.00 O ATOM 0 H GLY A 29 9.391 -3.644 2.754 1.00 0.00 H new ATOM 0 HA2 GLY A 29 11.726 -2.016 1.975 1.00 0.00 H new ATOM 0 HA3 GLY A 29 11.723 -3.687 2.503 1.00 0.00 H new ATOM 376 N GLY A 30 11.771 -2.617 -0.418 1.00 0.00 N ATOM 377 CA GLY A 30 11.818 -2.941 -1.837 1.00 0.00 C ATOM 378 C GLY A 30 12.998 -2.301 -2.542 1.00 0.00 C ATOM 379 O GLY A 30 14.048 -2.111 -1.892 1.00 0.00 O ATOM 380 OXT GLY A 30 12.872 -1.992 -3.746 1.00 0.00 O ATOM 0 H GLY A 30 12.243 -1.749 -0.167 1.00 0.00 H new ATOM 0 HA2 GLY A 30 11.871 -4.023 -1.957 1.00 0.00 H new ATOM 0 HA3 GLY A 30 10.894 -2.612 -2.312 1.00 0.00 H new TER 384 GLY A 30