USER MOD reduce.3.24.130724 H: found=0, std=0, add=259, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 263 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 Set 1.1: B 11 ASN :FLIP amide:sc= -5.14! C(o=-10!,f=-5.7!) USER MOD Set 1.2: B 18 GLN :FLIP amide:sc= -0.532! F(o=-8.4,f=-5.7!) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -1.94! C(o=-1.9!,f=-6.1!) USER MOD Single : A 13 LYS NZ :NH3+ -127:sc= -0.0561 (180deg=-0.361) USER MOD Single : A 18 GLN : amide:sc= -6.08! C(o=-6.1!,f=-8.8!) USER MOD Single : A 19 THR OG1 : rot -103:sc= 0.251 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : B 8 TYR OH : rot 180:sc= 0 USER MOD Single : B 10 TYR OH : rot 180:sc= 0 USER MOD Single : B 19 THR OG1 : rot -110:sc= 0.501 USER MOD ----------------------------------------------------------------- ATOM 76 N ILE A 5 -8.234 -6.780 -8.115 1.00 0.00 N ATOM 77 CA ILE A 5 -9.277 -5.811 -7.671 1.00 0.00 C ATOM 78 C ILE A 5 -8.882 -4.387 -8.073 1.00 0.00 C ATOM 79 O ILE A 5 -8.279 -3.660 -7.309 1.00 0.00 O ATOM 80 CB ILE A 5 -9.318 -5.946 -6.149 1.00 0.00 C ATOM 81 CG1 ILE A 5 -10.323 -4.943 -5.575 1.00 0.00 C ATOM 82 CG2 ILE A 5 -7.930 -5.661 -5.572 1.00 0.00 C ATOM 83 CD1 ILE A 5 -10.323 -5.038 -4.048 1.00 0.00 C ATOM 0 HA ILE A 5 -10.247 -6.011 -8.125 1.00 0.00 H new ATOM 0 HB ILE A 5 -9.621 -6.959 -5.883 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -10.062 -3.932 -5.887 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -11.321 -5.149 -5.963 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -7.960 -5.757 -4.487 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -7.213 -6.374 -5.980 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -7.626 -4.648 -5.838 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -11.038 -4.324 -3.639 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -10.604 -6.047 -3.746 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -9.327 -4.811 -3.669 1.00 0.00 H new ATOM 95 N ILE A 6 -9.216 -3.985 -9.268 1.00 0.00 N ATOM 96 CA ILE A 6 -8.856 -2.608 -9.719 1.00 0.00 C ATOM 97 C ILE A 6 -9.427 -1.567 -8.753 1.00 0.00 C ATOM 98 O ILE A 6 -10.488 -1.017 -8.975 1.00 0.00 O ATOM 99 CB ILE A 6 -9.488 -2.449 -11.104 1.00 0.00 C ATOM 100 CG1 ILE A 6 -10.924 -3.020 -11.085 1.00 0.00 C ATOM 101 CG2 ILE A 6 -8.619 -3.164 -12.147 1.00 0.00 C ATOM 102 CD1 ILE A 6 -11.002 -4.381 -11.794 1.00 0.00 C ATOM 0 H ILE A 6 -9.722 -4.548 -9.952 1.00 0.00 H new ATOM 0 HA ILE A 6 -7.776 -2.463 -9.749 1.00 0.00 H new ATOM 0 HB ILE A 6 -9.544 -1.394 -11.371 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -11.260 -3.127 -10.054 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -11.602 -2.317 -11.570 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -9.068 -3.051 -13.134 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -7.621 -2.726 -12.151 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -8.550 -4.223 -11.899 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -12.027 -4.751 -11.760 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -10.691 -4.269 -12.833 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -10.344 -5.091 -11.293 1.00 0.00 H new ATOM 114 N ARG A 7 -8.731 -1.289 -7.685 1.00 0.00 N ATOM 115 CA ARG A 7 -9.235 -0.279 -6.711 1.00 0.00 C ATOM 116 C ARG A 7 -9.043 1.131 -7.274 1.00 0.00 C ATOM 117 O ARG A 7 -8.089 1.813 -6.957 1.00 0.00 O ATOM 118 CB ARG A 7 -8.382 -0.477 -5.457 1.00 0.00 C ATOM 119 CG ARG A 7 -9.274 -0.407 -4.215 1.00 0.00 C ATOM 120 CD ARG A 7 -8.790 -1.427 -3.182 1.00 0.00 C ATOM 121 NE ARG A 7 -8.799 -0.694 -1.886 1.00 0.00 N ATOM 122 CZ ARG A 7 -7.680 -0.484 -1.248 1.00 0.00 C ATOM 123 NH1 ARG A 7 -6.862 -1.476 -1.022 1.00 0.00 N ATOM 124 NH2 ARG A 7 -7.379 0.716 -0.835 1.00 0.00 N ATOM 0 H ARG A 7 -7.837 -1.716 -7.445 1.00 0.00 H new ATOM 0 HA ARG A 7 -10.298 -0.398 -6.501 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -7.874 -1.440 -5.499 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -7.609 0.289 -5.406 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -9.247 0.597 -3.791 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -10.310 -0.611 -4.486 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -9.446 -2.297 -3.148 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -7.791 -1.790 -3.423 1.00 0.00 H new ATOM 0 HE ARG A 7 -9.679 -0.356 -1.497 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -7.098 -2.415 -1.344 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -5.987 -1.312 -0.523 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -8.018 1.491 -1.011 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -6.504 0.879 -0.336 1.00 0.00 H new ATOM 138 N TYR A 8 -9.941 1.571 -8.114 1.00 0.00 N ATOM 139 CA TYR A 8 -9.806 2.934 -8.702 1.00 0.00 C ATOM 140 C TYR A 8 -10.653 3.942 -7.920 1.00 0.00 C ATOM 141 O TYR A 8 -11.840 3.763 -7.737 1.00 0.00 O ATOM 142 CB TYR A 8 -10.322 2.800 -10.135 1.00 0.00 C ATOM 143 CG TYR A 8 -9.172 2.472 -11.056 1.00 0.00 C ATOM 144 CD1 TYR A 8 -8.535 1.227 -10.966 1.00 0.00 C ATOM 145 CD2 TYR A 8 -8.741 3.410 -12.001 1.00 0.00 C ATOM 146 CE1 TYR A 8 -7.468 0.923 -11.820 1.00 0.00 C ATOM 147 CE2 TYR A 8 -7.674 3.106 -12.855 1.00 0.00 C ATOM 148 CZ TYR A 8 -7.038 1.861 -12.765 1.00 0.00 C ATOM 149 OH TYR A 8 -5.987 1.561 -13.607 1.00 0.00 O ATOM 0 H TYR A 8 -10.761 1.046 -8.418 1.00 0.00 H new ATOM 0 HA TYR A 8 -8.778 3.294 -8.668 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -11.079 2.018 -10.188 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -10.800 3.728 -10.449 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -8.867 0.502 -10.238 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -9.232 4.369 -12.072 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -6.977 -0.036 -11.749 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -7.341 3.831 -13.583 1.00 0.00 H new ATOM 0 HH TYR A 8 -5.817 2.321 -14.202 1.00 0.00 H new ATOM 159 N PHE A 9 -10.049 5.004 -7.461 1.00 0.00 N ATOM 160 CA PHE A 9 -10.813 6.029 -6.695 1.00 0.00 C ATOM 161 C PHE A 9 -10.313 7.430 -7.062 1.00 0.00 C ATOM 162 O PHE A 9 -9.136 7.717 -6.984 1.00 0.00 O ATOM 163 CB PHE A 9 -10.525 5.724 -5.225 1.00 0.00 C ATOM 164 CG PHE A 9 -11.216 4.439 -4.833 1.00 0.00 C ATOM 165 CD1 PHE A 9 -12.532 4.197 -5.246 1.00 0.00 C ATOM 166 CD2 PHE A 9 -10.541 3.490 -4.056 1.00 0.00 C ATOM 167 CE1 PHE A 9 -13.172 3.007 -4.883 1.00 0.00 C ATOM 168 CE2 PHE A 9 -11.181 2.300 -3.693 1.00 0.00 C ATOM 169 CZ PHE A 9 -12.497 2.058 -4.106 1.00 0.00 C ATOM 0 H PHE A 9 -9.057 5.206 -7.584 1.00 0.00 H new ATOM 0 HA PHE A 9 -11.881 6.001 -6.911 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -9.451 5.635 -5.065 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -10.874 6.544 -4.597 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -13.053 4.929 -5.845 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -9.526 3.676 -3.737 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -14.187 2.821 -5.202 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -10.660 1.568 -3.094 1.00 0.00 H new ATOM 0 HZ PHE A 9 -12.991 1.140 -3.825 1.00 0.00 H new ATOM 179 N TYR A 10 -11.195 8.301 -7.468 1.00 0.00 N ATOM 180 CA TYR A 10 -10.760 9.677 -7.845 1.00 0.00 C ATOM 181 C TYR A 10 -11.462 10.724 -6.977 1.00 0.00 C ATOM 182 O TYR A 10 -12.584 10.540 -6.548 1.00 0.00 O ATOM 183 CB TYR A 10 -11.171 9.834 -9.309 1.00 0.00 C ATOM 184 CG TYR A 10 -10.674 11.161 -9.830 1.00 0.00 C ATOM 185 CD1 TYR A 10 -9.405 11.628 -9.465 1.00 0.00 C ATOM 186 CD2 TYR A 10 -11.482 11.926 -10.679 1.00 0.00 C ATOM 187 CE1 TYR A 10 -8.945 12.858 -9.947 1.00 0.00 C ATOM 188 CE2 TYR A 10 -11.022 13.157 -11.164 1.00 0.00 C ATOM 189 CZ TYR A 10 -9.753 13.622 -10.797 1.00 0.00 C ATOM 190 OH TYR A 10 -9.299 14.835 -11.273 1.00 0.00 O ATOM 0 H TYR A 10 -12.195 8.121 -7.555 1.00 0.00 H new ATOM 0 HA TYR A 10 -9.689 9.820 -7.700 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -10.757 9.019 -9.904 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -12.256 9.778 -9.402 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -8.781 11.038 -8.811 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -12.461 11.567 -10.960 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -7.967 13.218 -9.663 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -11.645 13.747 -11.820 1.00 0.00 H new ATOM 0 HH TYR A 10 -9.982 15.236 -11.851 1.00 0.00 H new ATOM 200 N ASN A 11 -10.807 11.823 -6.721 1.00 0.00 N ATOM 201 CA ASN A 11 -11.429 12.890 -5.887 1.00 0.00 C ATOM 202 C ASN A 11 -11.153 14.263 -6.507 1.00 0.00 C ATOM 203 O ASN A 11 -10.159 14.898 -6.212 1.00 0.00 O ATOM 204 CB ASN A 11 -10.756 12.771 -4.519 1.00 0.00 C ATOM 205 CG ASN A 11 -11.549 13.576 -3.488 1.00 0.00 C ATOM 206 OD1 ASN A 11 -12.379 14.388 -3.843 1.00 0.00 O ATOM 207 ND2 ASN A 11 -11.326 13.383 -2.217 1.00 0.00 N ATOM 0 H ASN A 11 -9.865 12.029 -7.054 1.00 0.00 H new ATOM 0 HA ASN A 11 -12.511 12.783 -5.814 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -10.704 11.725 -4.217 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -9.731 13.139 -4.573 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -11.849 13.914 -1.521 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -10.629 12.701 -1.919 1.00 0.00 H new ATOM 214 N ALA A 12 -12.020 14.721 -7.366 1.00 0.00 N ATOM 215 CA ALA A 12 -11.805 16.048 -8.010 1.00 0.00 C ATOM 216 C ALA A 12 -11.508 17.112 -6.950 1.00 0.00 C ATOM 217 O ALA A 12 -10.704 18.000 -7.156 1.00 0.00 O ATOM 218 CB ALA A 12 -13.120 16.358 -8.727 1.00 0.00 C ATOM 0 H ALA A 12 -12.870 14.234 -7.651 1.00 0.00 H new ATOM 0 HA ALA A 12 -10.958 16.040 -8.696 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -13.043 17.323 -9.228 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -13.324 15.582 -9.464 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -13.932 16.391 -8.000 1.00 0.00 H new ATOM 224 N LYS A 13 -12.144 17.027 -5.813 1.00 0.00 N ATOM 225 CA LYS A 13 -11.890 18.033 -4.744 1.00 0.00 C ATOM 226 C LYS A 13 -10.385 18.186 -4.540 1.00 0.00 C ATOM 227 O LYS A 13 -9.767 19.095 -5.056 1.00 0.00 O ATOM 228 CB LYS A 13 -12.549 17.457 -3.490 1.00 0.00 C ATOM 229 CG LYS A 13 -14.071 17.505 -3.645 1.00 0.00 C ATOM 230 CD LYS A 13 -14.498 18.913 -4.062 1.00 0.00 C ATOM 231 CE LYS A 13 -14.624 18.978 -5.587 1.00 0.00 C ATOM 232 NZ LYS A 13 -15.909 18.292 -5.895 1.00 0.00 N ATOM 0 H LYS A 13 -12.827 16.306 -5.579 1.00 0.00 H new ATOM 0 HA LYS A 13 -12.288 19.018 -4.988 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -12.221 16.429 -3.333 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -12.244 18.026 -2.612 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -14.394 16.780 -4.392 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -14.552 17.231 -2.706 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -15.450 19.169 -3.597 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -13.767 19.644 -3.715 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -14.633 20.010 -5.939 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -13.785 18.482 -6.074 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -15.744 17.548 -6.603 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -16.292 17.866 -5.027 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -16.590 18.983 -6.271 1.00 0.00 H new ATOM 246 N ASP A 14 -9.787 17.289 -3.809 1.00 0.00 N ATOM 247 CA ASP A 14 -8.318 17.374 -3.594 1.00 0.00 C ATOM 248 C ASP A 14 -7.592 16.935 -4.869 1.00 0.00 C ATOM 249 O ASP A 14 -6.380 16.955 -4.944 1.00 0.00 O ATOM 250 CB ASP A 14 -8.025 16.408 -2.445 1.00 0.00 C ATOM 251 CG ASP A 14 -8.332 17.092 -1.112 1.00 0.00 C ATOM 252 OD1 ASP A 14 -8.135 18.294 -1.027 1.00 0.00 O ATOM 253 OD2 ASP A 14 -8.757 16.404 -0.199 1.00 0.00 O ATOM 0 H ASP A 14 -10.250 16.503 -3.353 1.00 0.00 H new ATOM 0 HA ASP A 14 -7.984 18.385 -3.360 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -8.629 15.507 -2.551 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -6.981 16.097 -2.474 1.00 0.00 H new ATOM 258 N GLY A 15 -8.329 16.537 -5.874 1.00 0.00 N ATOM 259 CA GLY A 15 -7.682 16.096 -7.143 1.00 0.00 C ATOM 260 C GLY A 15 -6.770 14.901 -6.863 1.00 0.00 C ATOM 261 O GLY A 15 -5.561 15.008 -6.904 1.00 0.00 O ATOM 0 H GLY A 15 -9.348 16.499 -5.870 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -8.442 15.823 -7.875 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -7.105 16.915 -7.573 1.00 0.00 H new ATOM 265 N LEU A 16 -7.339 13.762 -6.579 1.00 0.00 N ATOM 266 CA LEU A 16 -6.503 12.559 -6.297 1.00 0.00 C ATOM 267 C LEU A 16 -7.120 11.319 -6.949 1.00 0.00 C ATOM 268 O LEU A 16 -8.283 11.023 -6.764 1.00 0.00 O ATOM 269 CB LEU A 16 -6.507 12.424 -4.774 1.00 0.00 C ATOM 270 CG LEU A 16 -5.614 11.252 -4.362 1.00 0.00 C ATOM 271 CD1 LEU A 16 -4.607 11.721 -3.311 1.00 0.00 C ATOM 272 CD2 LEU A 16 -6.479 10.134 -3.776 1.00 0.00 C ATOM 0 H LEU A 16 -8.347 13.611 -6.530 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.493 12.655 -6.695 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -6.149 13.346 -4.316 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -7.524 12.264 -4.415 1.00 0.00 H new ATOM 0 HG LEU A 16 -5.079 10.879 -5.235 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.971 10.886 -3.018 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -3.990 12.517 -3.728 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.141 12.095 -2.437 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -5.844 9.298 -3.482 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -7.014 10.508 -2.903 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -7.196 9.798 -4.525 1.00 0.00 H new ATOM 297 N GLN A 18 -6.570 7.484 -6.885 1.00 0.00 N ATOM 298 CA GLN A 18 -5.863 6.264 -6.403 1.00 0.00 C ATOM 299 C GLN A 18 -6.163 5.083 -7.331 1.00 0.00 C ATOM 300 O GLN A 18 -7.234 4.985 -7.896 1.00 0.00 O ATOM 301 CB GLN A 18 -6.424 6.006 -5.005 1.00 0.00 C ATOM 302 CG GLN A 18 -6.034 4.598 -4.549 1.00 0.00 C ATOM 303 CD GLN A 18 -7.156 3.619 -4.899 1.00 0.00 C ATOM 304 OE1 GLN A 18 -7.930 3.863 -5.804 1.00 0.00 O ATOM 305 NE2 GLN A 18 -7.278 2.514 -4.217 1.00 0.00 N ATOM 0 HA GLN A 18 -4.780 6.390 -6.388 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -6.038 6.746 -4.304 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -7.509 6.110 -5.012 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -5.106 4.292 -5.032 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -5.852 4.590 -3.474 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -6.629 2.309 -3.458 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -8.023 1.855 -4.443 1.00 0.00 H new ATOM 314 N THR A 19 -5.227 4.189 -7.494 1.00 0.00 N ATOM 315 CA THR A 19 -5.467 3.020 -8.388 1.00 0.00 C ATOM 316 C THR A 19 -4.720 1.789 -7.867 1.00 0.00 C ATOM 317 O THR A 19 -3.817 1.284 -8.505 1.00 0.00 O ATOM 318 CB THR A 19 -4.916 3.444 -9.750 1.00 0.00 C ATOM 319 OG1 THR A 19 -5.754 4.449 -10.306 1.00 0.00 O ATOM 320 CG2 THR A 19 -4.874 2.236 -10.686 1.00 0.00 C ATOM 0 H THR A 19 -4.310 4.216 -7.049 1.00 0.00 H new ATOM 0 HA THR A 19 -6.522 2.751 -8.439 1.00 0.00 H new ATOM 0 HB THR A 19 -3.907 3.838 -9.627 1.00 0.00 H new ATOM 0 HG1 THR A 19 -6.316 4.056 -11.006 1.00 0.00 H new ATOM 0 HG21 THR A 19 -4.481 2.541 -11.656 1.00 0.00 H new ATOM 0 HG22 THR A 19 -4.230 1.467 -10.259 1.00 0.00 H new ATOM 0 HG23 THR A 19 -5.881 1.838 -10.811 1.00 0.00 H new ATOM 328 N PHE A 20 -5.090 1.302 -6.715 1.00 0.00 N ATOM 329 CA PHE A 20 -4.401 0.101 -6.158 1.00 0.00 C ATOM 330 C PHE A 20 -5.120 -1.173 -6.609 1.00 0.00 C ATOM 331 O PHE A 20 -6.310 -1.170 -6.857 1.00 0.00 O ATOM 332 CB PHE A 20 -4.489 0.262 -4.640 1.00 0.00 C ATOM 333 CG PHE A 20 -3.905 1.596 -4.236 1.00 0.00 C ATOM 334 CD1 PHE A 20 -2.922 2.201 -5.028 1.00 0.00 C ATOM 335 CD2 PHE A 20 -4.349 2.228 -3.069 1.00 0.00 C ATOM 336 CE1 PHE A 20 -2.381 3.436 -4.652 1.00 0.00 C ATOM 337 CE2 PHE A 20 -3.810 3.463 -2.692 1.00 0.00 C ATOM 338 CZ PHE A 20 -2.826 4.068 -3.484 1.00 0.00 C ATOM 0 H PHE A 20 -5.838 1.682 -6.135 1.00 0.00 H new ATOM 0 HA PHE A 20 -3.368 0.020 -6.497 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -5.528 0.196 -4.317 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -3.950 -0.547 -4.147 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -2.581 1.715 -5.930 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -5.108 1.762 -2.459 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -1.621 3.901 -5.262 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -4.153 3.949 -1.791 1.00 0.00 H new ATOM 0 HZ PHE A 20 -2.410 5.022 -3.194 1.00 0.00 H new ATOM 348 N VAL A 21 -4.410 -2.263 -6.719 1.00 0.00 N ATOM 349 CA VAL A 21 -5.060 -3.533 -7.155 1.00 0.00 C ATOM 350 C VAL A 21 -4.458 -4.725 -6.407 1.00 0.00 C ATOM 351 O VAL A 21 -3.814 -4.572 -5.388 1.00 0.00 O ATOM 352 CB VAL A 21 -4.761 -3.634 -8.651 1.00 0.00 C ATOM 353 CG1 VAL A 21 -5.197 -2.344 -9.348 1.00 0.00 C ATOM 354 CG2 VAL A 21 -3.259 -3.841 -8.857 1.00 0.00 C ATOM 0 H VAL A 21 -3.411 -2.330 -6.526 1.00 0.00 H new ATOM 0 HA VAL A 21 -6.130 -3.540 -6.949 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.307 -4.477 -9.074 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -4.984 -2.417 -10.414 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -6.267 -2.195 -9.201 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.652 -1.500 -8.926 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.045 -3.913 -9.923 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -2.714 -2.997 -8.434 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.947 -4.760 -8.361 1.00 0.00 H new ATOM 364 N TYR A 22 -4.662 -5.914 -6.907 1.00 0.00 N ATOM 365 CA TYR A 22 -4.104 -7.118 -6.227 1.00 0.00 C ATOM 366 C TYR A 22 -4.406 -8.375 -7.048 1.00 0.00 C ATOM 367 O TYR A 22 -5.461 -8.966 -6.928 1.00 0.00 O ATOM 368 CB TYR A 22 -4.817 -7.176 -4.876 1.00 0.00 C ATOM 369 CG TYR A 22 -4.114 -8.164 -3.976 1.00 0.00 C ATOM 370 CD1 TYR A 22 -4.065 -9.518 -4.326 1.00 0.00 C ATOM 371 CD2 TYR A 22 -3.508 -7.725 -2.792 1.00 0.00 C ATOM 372 CE1 TYR A 22 -3.413 -10.434 -3.492 1.00 0.00 C ATOM 373 CE2 TYR A 22 -2.856 -8.641 -1.958 1.00 0.00 C ATOM 374 CZ TYR A 22 -2.808 -9.996 -2.308 1.00 0.00 C ATOM 375 OH TYR A 22 -2.165 -10.898 -1.487 1.00 0.00 O ATOM 0 H TYR A 22 -5.192 -6.104 -7.758 1.00 0.00 H new ATOM 0 HA TYR A 22 -3.021 -7.064 -6.114 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -4.824 -6.189 -4.414 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -5.857 -7.471 -5.014 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -4.530 -9.856 -5.240 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -3.544 -6.680 -2.522 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -3.377 -11.479 -3.762 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -2.390 -8.303 -1.044 1.00 0.00 H new ATOM 0 HH TYR A 22 -1.799 -10.429 -0.708 1.00 0.00 H new ATOM 385 N GLY A 23 -3.491 -8.786 -7.881 1.00 0.00 N ATOM 386 CA GLY A 23 -3.729 -10.003 -8.709 1.00 0.00 C ATOM 387 C GLY A 23 -2.847 -11.146 -8.206 1.00 0.00 C ATOM 388 O GLY A 23 -2.264 -11.072 -7.143 1.00 0.00 O ATOM 0 H GLY A 23 -2.589 -8.333 -8.025 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.779 -10.291 -8.657 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.507 -9.792 -9.755 1.00 0.00 H new ATOM 454 N ARG B 4 1.492 -10.976 -4.982 1.00 0.00 N ATOM 455 CA ARG B 4 1.279 -10.324 -6.306 1.00 0.00 C ATOM 456 C ARG B 4 0.287 -9.165 -6.171 1.00 0.00 C ATOM 457 O ARG B 4 -0.902 -9.329 -6.354 1.00 0.00 O ATOM 458 CB ARG B 4 0.701 -11.422 -7.200 1.00 0.00 C ATOM 459 CG ARG B 4 0.238 -10.813 -8.526 1.00 0.00 C ATOM 460 CD ARG B 4 1.456 -10.514 -9.404 1.00 0.00 C ATOM 461 NE ARG B 4 1.349 -9.065 -9.726 1.00 0.00 N ATOM 462 CZ ARG B 4 0.651 -8.676 -10.759 1.00 0.00 C ATOM 463 NH1 ARG B 4 -0.313 -9.427 -11.216 1.00 0.00 N ATOM 464 NH2 ARG B 4 0.916 -7.534 -11.333 1.00 0.00 N ATOM 0 HA ARG B 4 2.200 -9.908 -6.714 1.00 0.00 H new ATOM 0 HB2 ARG B 4 1.453 -12.189 -7.383 1.00 0.00 H new ATOM 0 HB3 ARG B 4 -0.136 -11.909 -6.700 1.00 0.00 H new ATOM 0 HG2 ARG B 4 -0.434 -11.501 -9.039 1.00 0.00 H new ATOM 0 HG3 ARG B 4 -0.324 -9.897 -8.341 1.00 0.00 H new ATOM 0 HD2 ARG B 4 2.385 -10.734 -8.879 1.00 0.00 H new ATOM 0 HD3 ARG B 4 1.449 -11.121 -10.309 1.00 0.00 H new ATOM 0 HE ARG B 4 1.821 -8.376 -9.140 1.00 0.00 H new ATOM 0 HH11 ARG B 4 -0.522 -10.318 -10.766 1.00 0.00 H new ATOM 0 HH12 ARG B 4 -0.858 -9.123 -12.023 1.00 0.00 H new ATOM 0 HH21 ARG B 4 1.668 -6.946 -10.975 1.00 0.00 H new ATOM 0 HH22 ARG B 4 0.371 -7.230 -12.140 1.00 0.00 H new ATOM 478 N ILE B 5 0.768 -7.996 -5.849 1.00 0.00 N ATOM 479 CA ILE B 5 -0.148 -6.829 -5.701 1.00 0.00 C ATOM 480 C ILE B 5 0.611 -5.524 -5.952 1.00 0.00 C ATOM 481 O ILE B 5 1.722 -5.343 -5.496 1.00 0.00 O ATOM 482 CB ILE B 5 -0.646 -6.901 -4.255 1.00 0.00 C ATOM 483 CG1 ILE B 5 -1.348 -5.585 -3.883 1.00 0.00 C ATOM 484 CG2 ILE B 5 0.536 -7.152 -3.314 1.00 0.00 C ATOM 485 CD1 ILE B 5 -0.317 -4.512 -3.510 1.00 0.00 C ATOM 0 H ILE B 5 1.755 -7.798 -5.682 1.00 0.00 H new ATOM 0 HA ILE B 5 -0.971 -6.853 -6.415 1.00 0.00 H new ATOM 0 HB ILE B 5 -1.357 -7.722 -4.157 1.00 0.00 H new ATOM 0 HG12 ILE B 5 -1.954 -5.240 -4.721 1.00 0.00 H new ATOM 0 HG13 ILE B 5 -2.027 -5.752 -3.046 1.00 0.00 H new ATOM 0 HG21 ILE B 5 0.178 -7.203 -2.286 1.00 0.00 H new ATOM 0 HG22 ILE B 5 1.017 -8.094 -3.578 1.00 0.00 H new ATOM 0 HG23 ILE B 5 1.255 -6.338 -3.408 1.00 0.00 H new ATOM 0 HD11 ILE B 5 -0.832 -3.587 -3.250 1.00 0.00 H new ATOM 0 HD12 ILE B 5 0.270 -4.853 -2.657 1.00 0.00 H new ATOM 0 HD13 ILE B 5 0.344 -4.333 -4.358 1.00 0.00 H new ATOM 497 N ILE B 6 0.017 -4.613 -6.674 1.00 0.00 N ATOM 498 CA ILE B 6 0.702 -3.318 -6.953 1.00 0.00 C ATOM 499 C ILE B 6 -0.171 -2.151 -6.482 1.00 0.00 C ATOM 500 O ILE B 6 -1.382 -2.241 -6.458 1.00 0.00 O ATOM 501 CB ILE B 6 0.877 -3.281 -8.471 1.00 0.00 C ATOM 502 CG1 ILE B 6 -0.488 -3.425 -9.145 1.00 0.00 C ATOM 503 CG2 ILE B 6 1.784 -4.433 -8.908 1.00 0.00 C ATOM 504 CD1 ILE B 6 -0.325 -3.307 -10.662 1.00 0.00 C ATOM 0 H ILE B 6 -0.913 -4.709 -7.083 1.00 0.00 H new ATOM 0 HA ILE B 6 1.656 -3.232 -6.433 1.00 0.00 H new ATOM 0 HB ILE B 6 1.328 -2.332 -8.761 1.00 0.00 H new ATOM 0 HG12 ILE B 6 -0.931 -4.388 -8.890 1.00 0.00 H new ATOM 0 HG13 ILE B 6 -1.168 -2.655 -8.781 1.00 0.00 H new ATOM 0 HG21 ILE B 6 1.909 -4.407 -9.990 1.00 0.00 H new ATOM 0 HG22 ILE B 6 2.757 -4.332 -8.428 1.00 0.00 H new ATOM 0 HG23 ILE B 6 1.333 -5.382 -8.618 1.00 0.00 H new ATOM 0 HD11 ILE B 6 -1.298 -3.410 -11.142 1.00 0.00 H new ATOM 0 HD12 ILE B 6 0.100 -2.334 -10.908 1.00 0.00 H new ATOM 0 HD13 ILE B 6 0.340 -4.093 -11.019 1.00 0.00 H new ATOM 516 N ARG B 7 0.435 -1.057 -6.107 1.00 0.00 N ATOM 517 CA ARG B 7 -0.366 0.110 -5.637 1.00 0.00 C ATOM 518 C ARG B 7 -0.235 1.277 -6.618 1.00 0.00 C ATOM 519 O ARG B 7 0.424 2.261 -6.344 1.00 0.00 O ATOM 520 CB ARG B 7 0.235 0.481 -4.280 1.00 0.00 C ATOM 521 CG ARG B 7 -0.859 0.445 -3.211 1.00 0.00 C ATOM 522 CD ARG B 7 -0.224 0.578 -1.825 1.00 0.00 C ATOM 523 NE ARG B 7 -0.738 1.868 -1.288 1.00 0.00 N ATOM 524 CZ ARG B 7 0.091 2.841 -1.024 1.00 0.00 C ATOM 525 NH1 ARG B 7 1.167 2.609 -0.323 1.00 0.00 N ATOM 526 NH2 ARG B 7 -0.157 4.045 -1.462 1.00 0.00 N ATOM 0 H ARG B 7 1.446 -0.921 -6.106 1.00 0.00 H new ATOM 0 HA ARG B 7 -1.428 -0.123 -5.565 1.00 0.00 H new ATOM 0 HB2 ARG B 7 1.034 -0.214 -4.022 1.00 0.00 H new ATOM 0 HB3 ARG B 7 0.680 1.475 -4.327 1.00 0.00 H new ATOM 0 HG2 ARG B 7 -1.570 1.255 -3.376 1.00 0.00 H new ATOM 0 HG3 ARG B 7 -1.418 -0.489 -3.279 1.00 0.00 H new ATOM 0 HD2 ARG B 7 -0.503 -0.256 -1.181 1.00 0.00 H new ATOM 0 HD3 ARG B 7 0.864 0.582 -1.888 1.00 0.00 H new ATOM 0 HE ARG B 7 -1.738 1.991 -1.126 1.00 0.00 H new ATOM 0 HH11 ARG B 7 1.360 1.667 0.018 1.00 0.00 H new ATOM 0 HH12 ARG B 7 1.815 3.369 -0.117 1.00 0.00 H new ATOM 0 HH21 ARG B 7 -0.998 4.225 -2.010 1.00 0.00 H new ATOM 0 HH22 ARG B 7 0.490 4.806 -1.256 1.00 0.00 H new ATOM 540 N TYR B 8 -0.860 1.180 -7.759 1.00 0.00 N ATOM 541 CA TYR B 8 -0.775 2.288 -8.753 1.00 0.00 C ATOM 542 C TYR B 8 -1.441 3.547 -8.191 1.00 0.00 C ATOM 543 O TYR B 8 -2.440 3.476 -7.503 1.00 0.00 O ATOM 544 CB TYR B 8 -1.531 1.781 -9.981 1.00 0.00 C ATOM 545 CG TYR B 8 -0.543 1.379 -11.050 1.00 0.00 C ATOM 546 CD1 TYR B 8 0.207 2.356 -11.715 1.00 0.00 C ATOM 547 CD2 TYR B 8 -0.379 0.027 -11.377 1.00 0.00 C ATOM 548 CE1 TYR B 8 1.122 1.982 -12.706 1.00 0.00 C ATOM 549 CE2 TYR B 8 0.536 -0.346 -12.369 1.00 0.00 C ATOM 550 CZ TYR B 8 1.287 0.631 -13.034 1.00 0.00 C ATOM 551 OH TYR B 8 2.189 0.263 -14.011 1.00 0.00 O ATOM 0 H TYR B 8 -1.426 0.382 -8.046 1.00 0.00 H new ATOM 0 HA TYR B 8 0.255 2.552 -8.993 1.00 0.00 H new ATOM 0 HB2 TYR B 8 -2.157 0.930 -9.711 1.00 0.00 H new ATOM 0 HB3 TYR B 8 -2.196 2.558 -10.359 1.00 0.00 H new ATOM 0 HD1 TYR B 8 0.080 3.399 -11.463 1.00 0.00 H new ATOM 0 HD2 TYR B 8 -0.958 -0.727 -10.864 1.00 0.00 H new ATOM 0 HE1 TYR B 8 1.701 2.736 -13.218 1.00 0.00 H new ATOM 0 HE2 TYR B 8 0.663 -1.388 -12.622 1.00 0.00 H new ATOM 0 HH TYR B 8 2.180 -0.712 -14.114 1.00 0.00 H new ATOM 561 N PHE B 9 -0.895 4.699 -8.471 1.00 0.00 N ATOM 562 CA PHE B 9 -1.500 5.956 -7.945 1.00 0.00 C ATOM 563 C PHE B 9 -1.365 7.083 -8.974 1.00 0.00 C ATOM 564 O PHE B 9 -0.386 7.800 -8.998 1.00 0.00 O ATOM 565 CB PHE B 9 -0.694 6.280 -6.686 1.00 0.00 C ATOM 566 CG PHE B 9 -1.560 7.045 -5.716 1.00 0.00 C ATOM 567 CD1 PHE B 9 -2.483 7.983 -6.191 1.00 0.00 C ATOM 568 CD2 PHE B 9 -1.436 6.817 -4.340 1.00 0.00 C ATOM 569 CE1 PHE B 9 -3.284 8.694 -5.289 1.00 0.00 C ATOM 570 CE2 PHE B 9 -2.237 7.528 -3.439 1.00 0.00 C ATOM 571 CZ PHE B 9 -3.161 8.467 -3.913 1.00 0.00 C ATOM 0 H PHE B 9 -0.058 4.824 -9.040 1.00 0.00 H new ATOM 0 HA PHE B 9 -2.564 5.847 -7.735 1.00 0.00 H new ATOM 0 HB2 PHE B 9 -0.337 5.360 -6.223 1.00 0.00 H new ATOM 0 HB3 PHE B 9 0.186 6.868 -6.946 1.00 0.00 H new ATOM 0 HD1 PHE B 9 -2.578 8.159 -7.252 1.00 0.00 H new ATOM 0 HD2 PHE B 9 -0.723 6.093 -3.974 1.00 0.00 H new ATOM 0 HE1 PHE B 9 -3.997 9.418 -5.655 1.00 0.00 H new ATOM 0 HE2 PHE B 9 -2.142 7.352 -2.378 1.00 0.00 H new ATOM 0 HZ PHE B 9 -3.779 9.016 -3.218 1.00 0.00 H new ATOM 581 N TYR B 10 -2.342 7.243 -9.824 1.00 0.00 N ATOM 582 CA TYR B 10 -2.265 8.322 -10.850 1.00 0.00 C ATOM 583 C TYR B 10 -2.019 9.677 -10.180 1.00 0.00 C ATOM 584 O TYR B 10 -0.943 10.233 -10.266 1.00 0.00 O ATOM 585 CB TYR B 10 -3.627 8.308 -11.544 1.00 0.00 C ATOM 586 CG TYR B 10 -3.624 9.308 -12.675 1.00 0.00 C ATOM 587 CD1 TYR B 10 -3.788 10.671 -12.405 1.00 0.00 C ATOM 588 CD2 TYR B 10 -3.457 8.871 -13.996 1.00 0.00 C ATOM 589 CE1 TYR B 10 -3.786 11.598 -13.453 1.00 0.00 C ATOM 590 CE2 TYR B 10 -3.454 9.799 -15.044 1.00 0.00 C ATOM 591 CZ TYR B 10 -3.618 11.163 -14.773 1.00 0.00 C ATOM 592 OH TYR B 10 -3.615 12.077 -15.807 1.00 0.00 O ATOM 0 H TYR B 10 -3.189 6.675 -9.853 1.00 0.00 H new ATOM 0 HA TYR B 10 -1.447 8.163 -11.553 1.00 0.00 H new ATOM 0 HB2 TYR B 10 -3.842 7.310 -11.927 1.00 0.00 H new ATOM 0 HB3 TYR B 10 -4.414 8.552 -10.830 1.00 0.00 H new ATOM 0 HD1 TYR B 10 -3.916 11.008 -11.387 1.00 0.00 H new ATOM 0 HD2 TYR B 10 -3.331 7.819 -14.205 1.00 0.00 H new ATOM 0 HE1 TYR B 10 -3.914 12.650 -13.244 1.00 0.00 H new ATOM 0 HE2 TYR B 10 -3.325 9.463 -16.062 1.00 0.00 H new ATOM 0 HH TYR B 10 -3.486 11.608 -16.658 1.00 0.00 H new ATOM 602 N ASN B 11 -3.011 10.211 -9.518 1.00 0.00 N ATOM 603 CA ASN B 11 -2.848 11.533 -8.842 1.00 0.00 C ATOM 604 C ASN B 11 -2.217 12.551 -9.801 1.00 0.00 C ATOM 605 O ASN B 11 -1.899 12.240 -10.931 1.00 0.00 O ATOM 606 CB ASN B 11 -1.939 11.260 -7.632 1.00 0.00 C ATOM 607 CG ASN B 11 -0.464 11.370 -8.031 1.00 0.00 C ATOM 608 OD1 ASN B 11 0.272 10.293 -8.070 1.00 0.00 O flip ATOM 609 ND2 ASN B 11 0.022 12.448 -8.311 1.00 0.00 N flip ATOM 0 H ASN B 11 -3.933 9.786 -9.416 1.00 0.00 H new ATOM 0 HA ASN B 11 -3.802 11.959 -8.531 1.00 0.00 H new ATOM 0 HB2 ASN B 11 -2.160 11.971 -6.836 1.00 0.00 H new ATOM 0 HB3 ASN B 11 -2.141 10.265 -7.236 1.00 0.00 H new ATOM 0 HD21 ASN B 11 -0.553 13.290 -8.281 1.00 0.00 H new ATOM 0 HD22 ASN B 11 1.005 12.511 -8.576 1.00 0.00 H new ATOM 711 N GLN B 18 3.080 7.212 -9.621 1.00 0.00 N ATOM 712 CA GLN B 18 3.213 6.803 -8.192 1.00 0.00 C ATOM 713 C GLN B 18 2.751 5.355 -8.012 1.00 0.00 C ATOM 714 O GLN B 18 1.724 5.089 -7.420 1.00 0.00 O ATOM 715 CB GLN B 18 2.301 7.758 -7.418 1.00 0.00 C ATOM 716 CG GLN B 18 3.087 9.010 -7.024 1.00 0.00 C ATOM 717 CD GLN B 18 2.437 9.658 -5.800 1.00 0.00 C ATOM 718 OE1 GLN B 18 3.075 9.664 -4.662 1.00 0.00 O flip ATOM 719 NE2 GLN B 18 1.335 10.164 -5.881 1.00 0.00 N flip ATOM 0 HA GLN B 18 4.244 6.853 -7.843 1.00 0.00 H new ATOM 0 HB2 GLN B 18 1.442 8.033 -8.030 1.00 0.00 H new ATOM 0 HB3 GLN B 18 1.913 7.264 -6.527 1.00 0.00 H new ATOM 0 HG2 GLN B 18 4.122 8.748 -6.803 1.00 0.00 H new ATOM 0 HG3 GLN B 18 3.107 9.716 -7.854 1.00 0.00 H new ATOM 0 HE21 GLN B 18 0.836 10.160 -6.771 1.00 0.00 H new ATOM 0 HE22 GLN B 18 0.909 10.593 -5.059 1.00 0.00 H new ATOM 728 N THR B 19 3.501 4.416 -8.521 1.00 0.00 N ATOM 729 CA THR B 19 3.103 2.986 -8.382 1.00 0.00 C ATOM 730 C THR B 19 3.956 2.299 -7.311 1.00 0.00 C ATOM 731 O THR B 19 5.158 2.473 -7.254 1.00 0.00 O ATOM 732 CB THR B 19 3.368 2.366 -9.755 1.00 0.00 C ATOM 733 OG1 THR B 19 2.634 3.077 -10.741 1.00 0.00 O ATOM 734 CG2 THR B 19 2.931 0.900 -9.748 1.00 0.00 C ATOM 0 H THR B 19 4.372 4.577 -9.027 1.00 0.00 H new ATOM 0 HA THR B 19 2.062 2.876 -8.078 1.00 0.00 H new ATOM 0 HB THR B 19 4.433 2.423 -9.982 1.00 0.00 H new ATOM 0 HG1 THR B 19 1.910 2.511 -11.082 1.00 0.00 H new ATOM 0 HG21 THR B 19 3.120 0.459 -10.727 1.00 0.00 H new ATOM 0 HG22 THR B 19 3.494 0.356 -8.990 1.00 0.00 H new ATOM 0 HG23 THR B 19 1.866 0.839 -9.522 1.00 0.00 H new ATOM 742 N PHE B 20 3.344 1.521 -6.461 1.00 0.00 N ATOM 743 CA PHE B 20 4.120 0.822 -5.395 1.00 0.00 C ATOM 744 C PHE B 20 3.947 -0.693 -5.528 1.00 0.00 C ATOM 745 O PHE B 20 3.041 -1.275 -4.964 1.00 0.00 O ATOM 746 CB PHE B 20 3.524 1.315 -4.074 1.00 0.00 C ATOM 747 CG PHE B 20 3.285 2.806 -4.146 1.00 0.00 C ATOM 748 CD1 PHE B 20 4.214 3.634 -4.786 1.00 0.00 C ATOM 749 CD2 PHE B 20 2.132 3.358 -3.574 1.00 0.00 C ATOM 750 CE1 PHE B 20 3.990 5.015 -4.854 1.00 0.00 C ATOM 751 CE2 PHE B 20 1.908 4.737 -3.643 1.00 0.00 C ATOM 752 CZ PHE B 20 2.838 5.566 -4.282 1.00 0.00 C ATOM 0 H PHE B 20 2.340 1.338 -6.458 1.00 0.00 H new ATOM 0 HA PHE B 20 5.188 1.030 -5.460 1.00 0.00 H new ATOM 0 HB2 PHE B 20 2.587 0.796 -3.871 1.00 0.00 H new ATOM 0 HB3 PHE B 20 4.200 1.085 -3.251 1.00 0.00 H new ATOM 0 HD1 PHE B 20 5.103 3.208 -5.227 1.00 0.00 H new ATOM 0 HD2 PHE B 20 1.416 2.719 -3.079 1.00 0.00 H new ATOM 0 HE1 PHE B 20 4.706 5.655 -5.348 1.00 0.00 H new ATOM 0 HE2 PHE B 20 1.018 5.162 -3.203 1.00 0.00 H new ATOM 0 HZ PHE B 20 2.666 6.631 -4.333 1.00 0.00 H new ATOM 762 N VAL B 21 4.806 -1.336 -6.272 1.00 0.00 N ATOM 763 CA VAL B 21 4.685 -2.812 -6.441 1.00 0.00 C ATOM 764 C VAL B 21 5.640 -3.538 -5.488 1.00 0.00 C ATOM 765 O VAL B 21 6.833 -3.307 -5.494 1.00 0.00 O ATOM 766 CB VAL B 21 5.077 -3.075 -7.896 1.00 0.00 C ATOM 767 CG1 VAL B 21 4.228 -2.202 -8.820 1.00 0.00 C ATOM 768 CG2 VAL B 21 6.556 -2.739 -8.093 1.00 0.00 C ATOM 0 H VAL B 21 5.585 -0.904 -6.769 1.00 0.00 H new ATOM 0 HA VAL B 21 3.681 -3.172 -6.216 1.00 0.00 H new ATOM 0 HB VAL B 21 4.908 -4.125 -8.134 1.00 0.00 H new ATOM 0 HG11 VAL B 21 4.508 -2.390 -9.857 1.00 0.00 H new ATOM 0 HG12 VAL B 21 3.174 -2.441 -8.680 1.00 0.00 H new ATOM 0 HG13 VAL B 21 4.396 -1.151 -8.584 1.00 0.00 H new ATOM 0 HG21 VAL B 21 6.837 -2.926 -9.130 1.00 0.00 H new ATOM 0 HG22 VAL B 21 6.725 -1.689 -7.855 1.00 0.00 H new ATOM 0 HG23 VAL B 21 7.162 -3.362 -7.435 1.00 0.00 H new