USER MOD reduce.3.24.130724 H: found=0, std=0, add=259, rem=0, adj=7 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: A 18 GLN : amide:sc= -2.53 K(o=-4.1,f=-2.1) USER MOD Set 1.2: B 18 GLN : amide:sc= -1.62 K(o=-4.1,f=-2.1) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= -1.52! USER MOD Single : A 11 ASN : amide:sc= -2.27! C(o=-2.3!,f=-3.7!) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : B 8 TYR OH : rot 0:sc= -4.21! USER MOD Single : B 10 TYR OH : rot 180:sc= 0 USER MOD Single : B 11 ASN : amide:sc= -3.7! K(o=-3.7!,f=-0.96) USER MOD Single : B 19 THR OG1 : rot 72:sc= -0.401 USER MOD ----------------------------------------------------------------- ATOM 76 N ILE A 5 -9.923 -7.118 -4.206 1.00 0.00 N ATOM 77 CA ILE A 5 -10.607 -6.646 -5.443 1.00 0.00 C ATOM 78 C ILE A 5 -10.076 -5.270 -5.853 1.00 0.00 C ATOM 79 O ILE A 5 -9.944 -4.378 -5.039 1.00 0.00 O ATOM 80 CB ILE A 5 -12.086 -6.557 -5.068 1.00 0.00 C ATOM 81 CG1 ILE A 5 -12.254 -5.613 -3.876 1.00 0.00 C ATOM 82 CG2 ILE A 5 -12.601 -7.948 -4.693 1.00 0.00 C ATOM 83 CD1 ILE A 5 -13.227 -4.492 -4.244 1.00 0.00 C ATOM 0 HA ILE A 5 -10.438 -7.315 -6.287 1.00 0.00 H new ATOM 0 HB ILE A 5 -12.654 -6.175 -5.917 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -12.627 -6.164 -3.013 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -11.289 -5.193 -3.593 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -13.656 -7.886 -4.425 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -12.481 -8.621 -5.542 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -12.033 -8.330 -3.844 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -13.346 -3.820 -3.394 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -12.835 -3.935 -5.095 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -14.194 -4.921 -4.506 1.00 0.00 H new ATOM 95 N ILE A 6 -9.773 -5.092 -7.109 1.00 0.00 N ATOM 96 CA ILE A 6 -9.256 -3.773 -7.570 1.00 0.00 C ATOM 97 C ILE A 6 -10.076 -2.647 -6.937 1.00 0.00 C ATOM 98 O ILE A 6 -11.242 -2.812 -6.637 1.00 0.00 O ATOM 99 CB ILE A 6 -9.441 -3.782 -9.087 1.00 0.00 C ATOM 100 CG1 ILE A 6 -8.562 -4.874 -9.703 1.00 0.00 C ATOM 101 CG2 ILE A 6 -9.036 -2.422 -9.659 1.00 0.00 C ATOM 102 CD1 ILE A 6 -9.108 -5.250 -11.082 1.00 0.00 C ATOM 0 H ILE A 6 -9.861 -5.802 -7.836 1.00 0.00 H new ATOM 0 HA ILE A 6 -8.215 -3.612 -7.291 1.00 0.00 H new ATOM 0 HB ILE A 6 -10.487 -3.980 -9.323 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -7.534 -4.522 -9.791 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -8.545 -5.751 -9.055 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -9.168 -2.428 -10.741 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -9.661 -1.643 -9.222 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -7.991 -2.224 -9.422 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -8.483 -6.027 -11.521 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -10.129 -5.619 -10.981 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -9.102 -4.372 -11.728 1.00 0.00 H new ATOM 114 N ARG A 7 -9.481 -1.505 -6.727 1.00 0.00 N ATOM 115 CA ARG A 7 -10.242 -0.382 -6.108 1.00 0.00 C ATOM 116 C ARG A 7 -9.516 0.948 -6.331 1.00 0.00 C ATOM 117 O ARG A 7 -8.473 1.202 -5.763 1.00 0.00 O ATOM 118 CB ARG A 7 -10.300 -0.721 -4.618 1.00 0.00 C ATOM 119 CG ARG A 7 -10.687 0.526 -3.820 1.00 0.00 C ATOM 120 CD ARG A 7 -12.017 1.076 -4.341 1.00 0.00 C ATOM 121 NE ARG A 7 -11.961 2.540 -4.069 1.00 0.00 N ATOM 122 CZ ARG A 7 -12.958 3.132 -3.471 1.00 0.00 C ATOM 123 NH1 ARG A 7 -13.160 2.941 -2.196 1.00 0.00 N ATOM 124 NH2 ARG A 7 -13.752 3.914 -4.148 1.00 0.00 N ATOM 0 H ARG A 7 -8.508 -1.301 -6.955 1.00 0.00 H new ATOM 0 HA ARG A 7 -11.236 -0.270 -6.542 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -11.026 -1.516 -4.444 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -9.332 -1.094 -4.282 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -10.773 0.281 -2.761 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -9.908 1.284 -3.909 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -12.137 0.877 -5.406 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -12.862 0.612 -3.833 1.00 0.00 H new ATOM 0 HE ARG A 7 -11.143 3.080 -4.351 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -12.538 2.329 -1.667 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -13.939 3.404 -1.728 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -13.593 4.063 -5.145 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -14.532 4.377 -3.681 1.00 0.00 H new ATOM 138 N TYR A 8 -10.072 1.802 -7.144 1.00 0.00 N ATOM 139 CA TYR A 8 -9.430 3.123 -7.394 1.00 0.00 C ATOM 140 C TYR A 8 -10.326 4.232 -6.852 1.00 0.00 C ATOM 141 O TYR A 8 -11.501 4.024 -6.623 1.00 0.00 O ATOM 142 CB TYR A 8 -9.309 3.237 -8.914 1.00 0.00 C ATOM 143 CG TYR A 8 -10.624 2.870 -9.559 1.00 0.00 C ATOM 144 CD1 TYR A 8 -11.755 3.669 -9.350 1.00 0.00 C ATOM 145 CD2 TYR A 8 -10.711 1.732 -10.369 1.00 0.00 C ATOM 146 CE1 TYR A 8 -12.972 3.329 -9.951 1.00 0.00 C ATOM 147 CE2 TYR A 8 -11.929 1.392 -10.969 1.00 0.00 C ATOM 148 CZ TYR A 8 -13.060 2.191 -10.761 1.00 0.00 C ATOM 149 OH TYR A 8 -14.260 1.855 -11.353 1.00 0.00 O ATOM 0 H TYR A 8 -10.945 1.642 -7.647 1.00 0.00 H new ATOM 0 HA TYR A 8 -8.459 3.211 -6.907 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -9.028 4.253 -9.191 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -8.519 2.579 -9.276 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -11.688 4.547 -8.725 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -9.839 1.116 -10.531 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -13.844 3.945 -9.790 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -11.997 0.513 -11.593 1.00 0.00 H new ATOM 0 HH TYR A 8 -14.146 1.038 -11.883 1.00 0.00 H new ATOM 159 N PHE A 9 -9.806 5.411 -6.646 1.00 0.00 N ATOM 160 CA PHE A 9 -10.692 6.496 -6.121 1.00 0.00 C ATOM 161 C PHE A 9 -10.922 7.573 -7.179 1.00 0.00 C ATOM 162 O PHE A 9 -11.074 8.734 -6.860 1.00 0.00 O ATOM 163 CB PHE A 9 -9.997 7.071 -4.880 1.00 0.00 C ATOM 164 CG PHE A 9 -8.555 7.425 -5.175 1.00 0.00 C ATOM 165 CD1 PHE A 9 -8.240 8.361 -6.169 1.00 0.00 C ATOM 166 CD2 PHE A 9 -7.533 6.827 -4.430 1.00 0.00 C ATOM 167 CE1 PHE A 9 -6.904 8.695 -6.417 1.00 0.00 C ATOM 168 CE2 PHE A 9 -6.197 7.159 -4.680 1.00 0.00 C ATOM 169 CZ PHE A 9 -5.883 8.095 -5.674 1.00 0.00 C ATOM 0 H PHE A 9 -8.833 5.669 -6.812 1.00 0.00 H new ATOM 0 HA PHE A 9 -11.676 6.106 -5.863 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -10.530 7.959 -4.540 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -10.037 6.345 -4.068 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -9.028 8.825 -6.744 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -7.776 6.108 -3.661 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -6.661 9.417 -7.183 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -5.408 6.694 -4.107 1.00 0.00 H new ATOM 0 HZ PHE A 9 -4.852 8.353 -5.866 1.00 0.00 H new ATOM 179 N TYR A 10 -10.967 7.166 -8.427 1.00 0.00 N ATOM 180 CA TYR A 10 -11.204 8.110 -9.576 1.00 0.00 C ATOM 181 C TYR A 10 -11.354 9.563 -9.112 1.00 0.00 C ATOM 182 O TYR A 10 -10.385 10.272 -8.933 1.00 0.00 O ATOM 183 CB TYR A 10 -12.499 7.611 -10.218 1.00 0.00 C ATOM 184 CG TYR A 10 -12.945 8.587 -11.281 1.00 0.00 C ATOM 185 CD1 TYR A 10 -12.054 8.982 -12.286 1.00 0.00 C ATOM 186 CD2 TYR A 10 -14.249 9.096 -11.261 1.00 0.00 C ATOM 187 CE1 TYR A 10 -12.469 9.885 -13.273 1.00 0.00 C ATOM 188 CE2 TYR A 10 -14.663 9.999 -12.247 1.00 0.00 C ATOM 189 CZ TYR A 10 -13.773 10.393 -13.253 1.00 0.00 C ATOM 190 OH TYR A 10 -14.181 11.283 -14.225 1.00 0.00 O ATOM 0 H TYR A 10 -10.846 6.193 -8.707 1.00 0.00 H new ATOM 0 HA TYR A 10 -10.361 8.116 -10.267 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -12.343 6.626 -10.657 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -13.275 7.503 -9.460 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -11.047 8.591 -12.300 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -14.936 8.792 -10.485 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -11.783 10.189 -14.049 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -15.669 10.392 -12.232 1.00 0.00 H new ATOM 0 HH TYR A 10 -15.114 11.537 -14.065 1.00 0.00 H new ATOM 200 N ASN A 11 -12.561 10.007 -8.914 1.00 0.00 N ATOM 201 CA ASN A 11 -12.777 11.411 -8.459 1.00 0.00 C ATOM 202 C ASN A 11 -12.124 12.391 -9.436 1.00 0.00 C ATOM 203 O ASN A 11 -11.000 12.813 -9.250 1.00 0.00 O ATOM 204 CB ASN A 11 -12.107 11.493 -7.088 1.00 0.00 C ATOM 205 CG ASN A 11 -12.831 10.568 -6.108 1.00 0.00 C ATOM 206 OD1 ASN A 11 -13.906 10.080 -6.396 1.00 0.00 O ATOM 207 ND2 ASN A 11 -12.283 10.303 -4.954 1.00 0.00 N ATOM 0 H ASN A 11 -13.411 9.459 -9.047 1.00 0.00 H new ATOM 0 HA ASN A 11 -13.835 11.670 -8.410 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -11.058 11.207 -7.167 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -12.131 12.519 -6.721 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -12.757 9.686 -4.294 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -11.381 10.712 -4.712 1.00 0.00 H new ATOM 214 N ALA A 12 -12.820 12.758 -10.478 1.00 0.00 N ATOM 215 CA ALA A 12 -12.238 13.712 -11.465 1.00 0.00 C ATOM 216 C ALA A 12 -12.227 15.128 -10.885 1.00 0.00 C ATOM 217 O ALA A 12 -11.625 16.030 -11.435 1.00 0.00 O ATOM 218 CB ALA A 12 -13.165 13.638 -12.680 1.00 0.00 C ATOM 0 H ALA A 12 -13.766 12.439 -10.688 1.00 0.00 H new ATOM 0 HA ALA A 12 -11.208 13.465 -11.722 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -12.804 14.314 -13.455 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -13.179 12.619 -13.066 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -14.174 13.928 -12.386 1.00 0.00 H new ATOM 224 N LYS A 13 -12.881 15.330 -9.774 1.00 0.00 N ATOM 225 CA LYS A 13 -12.901 16.685 -9.156 1.00 0.00 C ATOM 226 C LYS A 13 -11.469 17.185 -8.980 1.00 0.00 C ATOM 227 O LYS A 13 -10.996 18.022 -9.721 1.00 0.00 O ATOM 228 CB LYS A 13 -13.579 16.495 -7.798 1.00 0.00 C ATOM 229 CG LYS A 13 -15.054 16.151 -8.006 1.00 0.00 C ATOM 230 CD LYS A 13 -15.480 15.089 -6.990 1.00 0.00 C ATOM 231 CE LYS A 13 -16.779 14.428 -7.454 1.00 0.00 C ATOM 232 NZ LYS A 13 -17.841 15.020 -6.594 1.00 0.00 N ATOM 0 H LYS A 13 -13.403 14.614 -9.268 1.00 0.00 H new ATOM 0 HA LYS A 13 -13.428 17.418 -9.766 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -13.084 15.699 -7.241 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -13.487 17.404 -7.204 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -15.666 17.045 -7.891 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -15.213 15.784 -9.020 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -14.696 14.339 -6.882 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -15.622 15.545 -6.010 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -16.968 14.627 -8.509 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -16.735 13.345 -7.337 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -18.763 14.615 -6.853 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -17.638 14.808 -5.596 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -17.865 16.051 -6.731 1.00 0.00 H new ATOM 246 N ASP A 14 -10.770 16.662 -8.013 1.00 0.00 N ATOM 247 CA ASP A 14 -9.362 17.092 -7.805 1.00 0.00 C ATOM 248 C ASP A 14 -8.484 16.521 -8.920 1.00 0.00 C ATOM 249 O ASP A 14 -7.305 16.799 -9.000 1.00 0.00 O ATOM 250 CB ASP A 14 -8.963 16.509 -6.449 1.00 0.00 C ATOM 251 CG ASP A 14 -9.890 17.058 -5.363 1.00 0.00 C ATOM 252 OD1 ASP A 14 -9.688 18.192 -4.959 1.00 0.00 O ATOM 253 OD2 ASP A 14 -10.784 16.337 -4.953 1.00 0.00 O ATOM 0 H ASP A 14 -11.112 15.957 -7.360 1.00 0.00 H new ATOM 0 HA ASP A 14 -9.246 18.176 -7.824 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -9.023 15.421 -6.477 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -7.928 16.765 -6.222 1.00 0.00 H new ATOM 258 N GLY A 15 -9.053 15.718 -9.783 1.00 0.00 N ATOM 259 CA GLY A 15 -8.250 15.127 -10.891 1.00 0.00 C ATOM 260 C GLY A 15 -7.423 13.956 -10.357 1.00 0.00 C ATOM 261 O GLY A 15 -6.217 14.038 -10.241 1.00 0.00 O ATOM 0 H GLY A 15 -10.036 15.448 -9.767 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -8.909 14.786 -11.689 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -7.593 15.883 -11.321 1.00 0.00 H new ATOM 265 N LEU A 16 -8.064 12.868 -10.030 1.00 0.00 N ATOM 266 CA LEU A 16 -7.315 11.691 -9.502 1.00 0.00 C ATOM 267 C LEU A 16 -7.868 10.399 -10.110 1.00 0.00 C ATOM 268 O LEU A 16 -8.915 10.392 -10.726 1.00 0.00 O ATOM 269 CB LEU A 16 -7.559 11.714 -7.993 1.00 0.00 C ATOM 270 CG LEU A 16 -6.230 11.910 -7.262 1.00 0.00 C ATOM 271 CD1 LEU A 16 -5.793 13.370 -7.385 1.00 0.00 C ATOM 272 CD2 LEU A 16 -6.404 11.554 -5.784 1.00 0.00 C ATOM 0 H LEU A 16 -9.073 12.742 -10.105 1.00 0.00 H new ATOM 0 HA LEU A 16 -6.254 11.732 -9.747 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -8.248 12.519 -7.738 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -8.026 10.782 -7.676 1.00 0.00 H new ATOM 0 HG LEU A 16 -5.472 11.264 -7.705 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -4.846 13.511 -6.864 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -5.670 13.626 -8.437 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -6.551 14.015 -6.941 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -5.457 11.693 -5.262 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -7.161 12.201 -5.341 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -6.718 10.514 -5.695 1.00 0.00 H new ATOM 297 N GLN A 18 -6.272 6.736 -8.976 1.00 0.00 N ATOM 298 CA GLN A 18 -5.291 5.665 -8.636 1.00 0.00 C ATOM 299 C GLN A 18 -5.992 4.314 -8.541 1.00 0.00 C ATOM 300 O GLN A 18 -7.122 4.222 -8.092 1.00 0.00 O ATOM 301 CB GLN A 18 -4.732 6.047 -7.271 1.00 0.00 C ATOM 302 CG GLN A 18 -3.614 5.077 -6.890 1.00 0.00 C ATOM 303 CD GLN A 18 -4.039 4.259 -5.669 1.00 0.00 C ATOM 304 OE1 GLN A 18 -3.223 3.926 -4.834 1.00 0.00 O ATOM 305 NE2 GLN A 18 -5.291 3.922 -5.530 1.00 0.00 N ATOM 0 HA GLN A 18 -4.512 5.579 -9.394 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -4.350 7.068 -7.295 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -5.523 6.020 -6.521 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -3.394 4.413 -7.726 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -2.699 5.628 -6.671 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -5.976 4.202 -6.232 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -5.586 3.378 -4.719 1.00 0.00 H new ATOM 314 N THR A 19 -5.318 3.271 -8.951 1.00 0.00 N ATOM 315 CA THR A 19 -5.914 1.906 -8.888 1.00 0.00 C ATOM 316 C THR A 19 -5.122 1.037 -7.907 1.00 0.00 C ATOM 317 O THR A 19 -4.123 0.442 -8.259 1.00 0.00 O ATOM 318 CB THR A 19 -5.784 1.359 -10.311 1.00 0.00 C ATOM 319 OG1 THR A 19 -6.725 2.009 -11.154 1.00 0.00 O ATOM 320 CG2 THR A 19 -6.052 -0.147 -10.308 1.00 0.00 C ATOM 0 H THR A 19 -4.372 3.308 -9.330 1.00 0.00 H new ATOM 0 HA THR A 19 -6.949 1.916 -8.545 1.00 0.00 H new ATOM 0 HB THR A 19 -4.776 1.544 -10.681 1.00 0.00 H new ATOM 0 HG1 THR A 19 -6.642 1.661 -12.066 1.00 0.00 H new ATOM 0 HG21 THR A 19 -5.959 -0.535 -11.322 1.00 0.00 H new ATOM 0 HG22 THR A 19 -5.329 -0.644 -9.662 1.00 0.00 H new ATOM 0 HG23 THR A 19 -7.060 -0.337 -9.938 1.00 0.00 H new ATOM 328 N PHE A 20 -5.558 0.963 -6.680 1.00 0.00 N ATOM 329 CA PHE A 20 -4.825 0.135 -5.679 1.00 0.00 C ATOM 330 C PHE A 20 -5.454 -1.257 -5.577 1.00 0.00 C ATOM 331 O PHE A 20 -6.638 -1.399 -5.344 1.00 0.00 O ATOM 332 CB PHE A 20 -4.975 0.894 -4.361 1.00 0.00 C ATOM 333 CG PHE A 20 -4.553 0.007 -3.217 1.00 0.00 C ATOM 334 CD1 PHE A 20 -3.256 -0.519 -3.179 1.00 0.00 C ATOM 335 CD2 PHE A 20 -5.458 -0.288 -2.190 1.00 0.00 C ATOM 336 CE1 PHE A 20 -2.865 -1.341 -2.115 1.00 0.00 C ATOM 337 CE2 PHE A 20 -5.067 -1.110 -1.128 1.00 0.00 C ATOM 338 CZ PHE A 20 -3.771 -1.637 -1.089 1.00 0.00 C ATOM 0 H PHE A 20 -6.388 1.439 -6.327 1.00 0.00 H new ATOM 0 HA PHE A 20 -3.779 -0.014 -5.949 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -4.365 1.797 -4.378 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -6.010 1.210 -4.227 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -2.557 -0.291 -3.970 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -6.458 0.119 -2.218 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -1.865 -1.747 -2.086 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -5.766 -1.338 -0.337 1.00 0.00 H new ATOM 0 HZ PHE A 20 -3.470 -2.271 -0.268 1.00 0.00 H new ATOM 348 N VAL A 21 -4.669 -2.288 -5.749 1.00 0.00 N ATOM 349 CA VAL A 21 -5.224 -3.670 -5.660 1.00 0.00 C ATOM 350 C VAL A 21 -4.287 -4.565 -4.842 1.00 0.00 C ATOM 351 O VAL A 21 -3.280 -5.032 -5.333 1.00 0.00 O ATOM 352 CB VAL A 21 -5.304 -4.160 -7.107 1.00 0.00 C ATOM 353 CG1 VAL A 21 -6.198 -5.398 -7.181 1.00 0.00 C ATOM 354 CG2 VAL A 21 -5.892 -3.055 -7.987 1.00 0.00 C ATOM 0 H VAL A 21 -3.670 -2.233 -5.947 1.00 0.00 H new ATOM 0 HA VAL A 21 -6.196 -3.693 -5.168 1.00 0.00 H new ATOM 0 HB VAL A 21 -4.304 -4.414 -7.459 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.254 -5.745 -8.213 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -5.780 -6.186 -6.555 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -7.198 -5.146 -6.829 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -5.949 -3.403 -9.018 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -6.891 -2.801 -7.633 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -5.255 -2.172 -7.937 1.00 0.00 H new ATOM 364 N TYR A 22 -4.610 -4.809 -3.600 1.00 0.00 N ATOM 365 CA TYR A 22 -3.730 -5.674 -2.757 1.00 0.00 C ATOM 366 C TYR A 22 -4.368 -7.047 -2.550 1.00 0.00 C ATOM 367 O TYR A 22 -4.745 -7.409 -1.454 1.00 0.00 O ATOM 368 CB TYR A 22 -3.592 -4.937 -1.423 1.00 0.00 C ATOM 369 CG TYR A 22 -2.953 -5.855 -0.406 1.00 0.00 C ATOM 370 CD1 TYR A 22 -2.112 -6.893 -0.828 1.00 0.00 C ATOM 371 CD2 TYR A 22 -3.203 -5.669 0.959 1.00 0.00 C ATOM 372 CE1 TYR A 22 -1.523 -7.745 0.115 1.00 0.00 C ATOM 373 CE2 TYR A 22 -2.613 -6.520 1.900 1.00 0.00 C ATOM 374 CZ TYR A 22 -1.774 -7.558 1.478 1.00 0.00 C ATOM 375 OH TYR A 22 -1.194 -8.398 2.407 1.00 0.00 O ATOM 0 H TYR A 22 -5.442 -4.449 -3.133 1.00 0.00 H new ATOM 0 HA TYR A 22 -2.761 -5.845 -3.226 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -2.986 -4.040 -1.551 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -4.571 -4.612 -1.071 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -1.918 -7.036 -1.881 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -3.851 -4.869 1.285 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -0.875 -8.546 -0.210 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -2.805 -6.376 2.953 1.00 0.00 H new ATOM 0 HH TYR A 22 -1.471 -8.130 3.308 1.00 0.00 H new ATOM 385 N GLY A 23 -4.497 -7.816 -3.598 1.00 0.00 N ATOM 386 CA GLY A 23 -5.115 -9.166 -3.457 1.00 0.00 C ATOM 387 C GLY A 23 -4.059 -10.250 -3.681 1.00 0.00 C ATOM 388 O GLY A 23 -3.007 -10.243 -3.075 1.00 0.00 O ATOM 0 H GLY A 23 -4.202 -7.569 -4.543 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.553 -9.273 -2.465 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.925 -9.281 -4.177 1.00 0.00 H new ATOM 454 N ARG B 4 2.041 -7.885 -3.748 1.00 0.00 N ATOM 455 CA ARG B 4 0.698 -8.230 -4.297 1.00 0.00 C ATOM 456 C ARG B 4 -0.230 -7.017 -4.196 1.00 0.00 C ATOM 457 O ARG B 4 -1.428 -7.150 -4.015 1.00 0.00 O ATOM 458 CB ARG B 4 0.193 -9.370 -3.413 1.00 0.00 C ATOM 459 CG ARG B 4 -0.603 -10.359 -4.264 1.00 0.00 C ATOM 460 CD ARG B 4 0.349 -11.111 -5.198 1.00 0.00 C ATOM 461 NE ARG B 4 -0.468 -11.440 -6.398 1.00 0.00 N ATOM 462 CZ ARG B 4 0.104 -11.928 -7.464 1.00 0.00 C ATOM 463 NH1 ARG B 4 0.669 -13.103 -7.420 1.00 0.00 N ATOM 464 NH2 ARG B 4 0.114 -11.240 -8.572 1.00 0.00 N ATOM 0 HA ARG B 4 0.736 -8.518 -5.347 1.00 0.00 H new ATOM 0 HB2 ARG B 4 1.033 -9.876 -2.938 1.00 0.00 H new ATOM 0 HB3 ARG B 4 -0.434 -8.975 -2.614 1.00 0.00 H new ATOM 0 HG2 ARG B 4 -1.132 -11.064 -3.622 1.00 0.00 H new ATOM 0 HG3 ARG B 4 -1.357 -9.829 -4.846 1.00 0.00 H new ATOM 0 HD2 ARG B 4 1.209 -10.496 -5.463 1.00 0.00 H new ATOM 0 HD3 ARG B 4 0.736 -12.013 -4.724 1.00 0.00 H new ATOM 0 HE ARG B 4 -1.476 -11.284 -6.387 1.00 0.00 H new ATOM 0 HH11 ARG B 4 0.663 -13.639 -6.552 1.00 0.00 H new ATOM 0 HH12 ARG B 4 1.116 -13.485 -8.253 1.00 0.00 H new ATOM 0 HH21 ARG B 4 -0.325 -10.320 -8.605 1.00 0.00 H new ATOM 0 HH22 ARG B 4 0.561 -11.622 -9.405 1.00 0.00 H new ATOM 478 N ILE B 5 0.321 -5.836 -4.309 1.00 0.00 N ATOM 479 CA ILE B 5 -0.515 -4.606 -4.216 1.00 0.00 C ATOM 480 C ILE B 5 -0.263 -3.689 -5.412 1.00 0.00 C ATOM 481 O ILE B 5 0.031 -2.521 -5.257 1.00 0.00 O ATOM 482 CB ILE B 5 -0.086 -3.916 -2.919 1.00 0.00 C ATOM 483 CG1 ILE B 5 1.391 -3.498 -3.020 1.00 0.00 C ATOM 484 CG2 ILE B 5 -0.287 -4.866 -1.735 1.00 0.00 C ATOM 485 CD1 ILE B 5 2.310 -4.673 -2.668 1.00 0.00 C ATOM 0 H ILE B 5 1.316 -5.672 -4.462 1.00 0.00 H new ATOM 0 HA ILE B 5 -1.579 -4.844 -4.218 1.00 0.00 H new ATOM 0 HB ILE B 5 -0.696 -3.026 -2.763 1.00 0.00 H new ATOM 0 HG12 ILE B 5 1.608 -3.150 -4.030 1.00 0.00 H new ATOM 0 HG13 ILE B 5 1.585 -2.663 -2.347 1.00 0.00 H new ATOM 0 HG21 ILE B 5 0.020 -4.370 -0.814 1.00 0.00 H new ATOM 0 HG22 ILE B 5 -1.339 -5.143 -1.665 1.00 0.00 H new ATOM 0 HG23 ILE B 5 0.315 -5.763 -1.882 1.00 0.00 H new ATOM 0 HD11 ILE B 5 3.350 -4.357 -2.745 1.00 0.00 H new ATOM 0 HD12 ILE B 5 2.106 -5.002 -1.649 1.00 0.00 H new ATOM 0 HD13 ILE B 5 2.129 -5.496 -3.359 1.00 0.00 H new ATOM 497 N ILE B 6 -0.385 -4.198 -6.605 1.00 0.00 N ATOM 498 CA ILE B 6 -0.159 -3.334 -7.797 1.00 0.00 C ATOM 499 C ILE B 6 -0.967 -2.041 -7.651 1.00 0.00 C ATOM 500 O ILE B 6 -2.181 -2.060 -7.571 1.00 0.00 O ATOM 501 CB ILE B 6 -0.658 -4.155 -8.987 1.00 0.00 C ATOM 502 CG1 ILE B 6 -0.229 -3.474 -10.289 1.00 0.00 C ATOM 503 CG2 ILE B 6 -2.184 -4.250 -8.940 1.00 0.00 C ATOM 504 CD1 ILE B 6 0.535 -4.473 -11.162 1.00 0.00 C ATOM 0 H ILE B 6 -0.630 -5.168 -6.806 1.00 0.00 H new ATOM 0 HA ILE B 6 0.886 -3.050 -7.919 1.00 0.00 H new ATOM 0 HB ILE B 6 -0.232 -5.157 -8.941 1.00 0.00 H new ATOM 0 HG12 ILE B 6 -1.104 -3.103 -10.823 1.00 0.00 H new ATOM 0 HG13 ILE B 6 0.400 -2.611 -10.070 1.00 0.00 H new ATOM 0 HG21 ILE B 6 -2.538 -4.835 -9.789 1.00 0.00 H new ATOM 0 HG22 ILE B 6 -2.490 -4.734 -8.012 1.00 0.00 H new ATOM 0 HG23 ILE B 6 -2.612 -3.249 -8.986 1.00 0.00 H new ATOM 0 HD11 ILE B 6 0.840 -3.987 -12.089 1.00 0.00 H new ATOM 0 HD12 ILE B 6 1.418 -4.822 -10.627 1.00 0.00 H new ATOM 0 HD13 ILE B 6 -0.109 -5.322 -11.392 1.00 0.00 H new ATOM 516 N ARG B 7 -0.303 -0.918 -7.607 1.00 0.00 N ATOM 517 CA ARG B 7 -1.036 0.373 -7.457 1.00 0.00 C ATOM 518 C ARG B 7 -0.609 1.361 -8.545 1.00 0.00 C ATOM 519 O ARG B 7 0.487 1.292 -9.069 1.00 0.00 O ATOM 520 CB ARG B 7 -0.649 0.898 -6.074 1.00 0.00 C ATOM 521 CG ARG B 7 0.875 0.945 -5.945 1.00 0.00 C ATOM 522 CD ARG B 7 1.313 0.027 -4.803 1.00 0.00 C ATOM 523 NE ARG B 7 1.677 0.945 -3.690 1.00 0.00 N ATOM 524 CZ ARG B 7 1.636 0.523 -2.455 1.00 0.00 C ATOM 525 NH1 ARG B 7 0.606 -0.157 -2.031 1.00 0.00 N ATOM 526 NH2 ARG B 7 2.625 0.784 -1.645 1.00 0.00 N ATOM 0 H ARG B 7 0.712 -0.838 -7.668 1.00 0.00 H new ATOM 0 HA ARG B 7 -2.114 0.243 -7.555 1.00 0.00 H new ATOM 0 HB2 ARG B 7 -1.067 1.893 -5.923 1.00 0.00 H new ATOM 0 HB3 ARG B 7 -1.069 0.255 -5.300 1.00 0.00 H new ATOM 0 HG2 ARG B 7 1.341 0.630 -6.879 1.00 0.00 H new ATOM 0 HG3 ARG B 7 1.204 1.966 -5.753 1.00 0.00 H new ATOM 0 HD2 ARG B 7 0.510 -0.650 -4.510 1.00 0.00 H new ATOM 0 HD3 ARG B 7 2.160 -0.592 -5.097 1.00 0.00 H new ATOM 0 HE ARG B 7 1.959 1.904 -3.892 1.00 0.00 H new ATOM 0 HH11 ARG B 7 -0.168 -0.359 -2.664 1.00 0.00 H new ATOM 0 HH12 ARG B 7 0.574 -0.486 -1.066 1.00 0.00 H new ATOM 0 HH21 ARG B 7 3.429 1.317 -1.977 1.00 0.00 H new ATOM 0 HH22 ARG B 7 2.594 0.455 -0.680 1.00 0.00 H new ATOM 540 N TYR B 8 -1.472 2.282 -8.884 1.00 0.00 N ATOM 541 CA TYR B 8 -1.133 3.282 -9.936 1.00 0.00 C ATOM 542 C TYR B 8 -1.549 4.687 -9.484 1.00 0.00 C ATOM 543 O TYR B 8 -2.525 5.234 -9.958 1.00 0.00 O ATOM 544 CB TYR B 8 -1.940 2.853 -11.163 1.00 0.00 C ATOM 545 CG TYR B 8 -1.519 1.465 -11.583 1.00 0.00 C ATOM 546 CD1 TYR B 8 -0.421 1.294 -12.434 1.00 0.00 C ATOM 547 CD2 TYR B 8 -2.225 0.348 -11.121 1.00 0.00 C ATOM 548 CE1 TYR B 8 -0.028 0.008 -12.823 1.00 0.00 C ATOM 549 CE2 TYR B 8 -1.833 -0.939 -11.509 1.00 0.00 C ATOM 550 CZ TYR B 8 -0.734 -1.108 -12.360 1.00 0.00 C ATOM 551 OH TYR B 8 -0.346 -2.377 -12.742 1.00 0.00 O ATOM 0 H TYR B 8 -2.401 2.384 -8.475 1.00 0.00 H new ATOM 0 HA TYR B 8 -0.063 3.319 -10.143 1.00 0.00 H new ATOM 0 HB2 TYR B 8 -3.006 2.868 -10.934 1.00 0.00 H new ATOM 0 HB3 TYR B 8 -1.780 3.556 -11.981 1.00 0.00 H new ATOM 0 HD1 TYR B 8 0.124 2.155 -12.791 1.00 0.00 H new ATOM 0 HD2 TYR B 8 -3.073 0.479 -10.465 1.00 0.00 H new ATOM 0 HE1 TYR B 8 0.819 -0.123 -13.480 1.00 0.00 H new ATOM 0 HE2 TYR B 8 -2.378 -1.801 -11.152 1.00 0.00 H new ATOM 0 HH TYR B 8 0.434 -2.317 -13.333 1.00 0.00 H new ATOM 561 N PHE B 9 -0.820 5.275 -8.574 1.00 0.00 N ATOM 562 CA PHE B 9 -1.186 6.643 -8.098 1.00 0.00 C ATOM 563 C PHE B 9 -0.501 7.708 -8.956 1.00 0.00 C ATOM 564 O PHE B 9 0.699 7.690 -9.149 1.00 0.00 O ATOM 565 CB PHE B 9 -0.681 6.715 -6.656 1.00 0.00 C ATOM 566 CG PHE B 9 -1.456 7.770 -5.900 1.00 0.00 C ATOM 567 CD1 PHE B 9 -1.201 9.127 -6.130 1.00 0.00 C ATOM 568 CD2 PHE B 9 -2.429 7.389 -4.968 1.00 0.00 C ATOM 569 CE1 PHE B 9 -1.918 10.103 -5.428 1.00 0.00 C ATOM 570 CE2 PHE B 9 -3.147 8.365 -4.267 1.00 0.00 C ATOM 571 CZ PHE B 9 -2.891 9.722 -4.496 1.00 0.00 C ATOM 0 H PHE B 9 0.010 4.871 -8.140 1.00 0.00 H new ATOM 0 HA PHE B 9 -2.259 6.824 -8.164 1.00 0.00 H new ATOM 0 HB2 PHE B 9 -0.797 5.746 -6.170 1.00 0.00 H new ATOM 0 HB3 PHE B 9 0.383 6.952 -6.644 1.00 0.00 H new ATOM 0 HD1 PHE B 9 -0.451 9.421 -6.849 1.00 0.00 H new ATOM 0 HD2 PHE B 9 -2.626 6.342 -4.790 1.00 0.00 H new ATOM 0 HE1 PHE B 9 -1.721 11.150 -5.605 1.00 0.00 H new ATOM 0 HE2 PHE B 9 -3.899 8.071 -3.549 1.00 0.00 H new ATOM 0 HZ PHE B 9 -3.444 10.475 -3.954 1.00 0.00 H new ATOM 581 N TYR B 10 -1.256 8.640 -9.470 1.00 0.00 N ATOM 582 CA TYR B 10 -0.652 9.711 -10.312 1.00 0.00 C ATOM 583 C TYR B 10 -1.495 10.986 -10.226 1.00 0.00 C ATOM 584 O TYR B 10 -1.895 11.546 -11.227 1.00 0.00 O ATOM 585 CB TYR B 10 -0.663 9.157 -11.737 1.00 0.00 C ATOM 586 CG TYR B 10 0.249 9.991 -12.603 1.00 0.00 C ATOM 587 CD1 TYR B 10 1.638 9.866 -12.482 1.00 0.00 C ATOM 588 CD2 TYR B 10 -0.295 10.891 -13.527 1.00 0.00 C ATOM 589 CE1 TYR B 10 2.483 10.641 -13.284 1.00 0.00 C ATOM 590 CE2 TYR B 10 0.551 11.667 -14.329 1.00 0.00 C ATOM 591 CZ TYR B 10 1.941 11.542 -14.208 1.00 0.00 C ATOM 592 OH TYR B 10 2.774 12.306 -14.999 1.00 0.00 O ATOM 0 H TYR B 10 -2.266 8.706 -9.343 1.00 0.00 H new ATOM 0 HA TYR B 10 0.355 9.971 -9.987 1.00 0.00 H new ATOM 0 HB2 TYR B 10 -0.334 8.118 -11.738 1.00 0.00 H new ATOM 0 HB3 TYR B 10 -1.677 9.171 -12.137 1.00 0.00 H new ATOM 0 HD1 TYR B 10 2.058 9.171 -11.769 1.00 0.00 H new ATOM 0 HD2 TYR B 10 -1.367 10.987 -13.621 1.00 0.00 H new ATOM 0 HE1 TYR B 10 3.555 10.544 -13.190 1.00 0.00 H new ATOM 0 HE2 TYR B 10 0.132 12.362 -15.041 1.00 0.00 H new ATOM 0 HH TYR B 10 2.235 12.877 -15.585 1.00 0.00 H new ATOM 602 N ASN B 11 -1.764 11.449 -9.036 1.00 0.00 N ATOM 603 CA ASN B 11 -2.578 12.690 -8.882 1.00 0.00 C ATOM 604 C ASN B 11 -1.890 13.866 -9.584 1.00 0.00 C ATOM 605 O ASN B 11 -1.290 13.713 -10.629 1.00 0.00 O ATOM 606 CB ASN B 11 -2.658 12.928 -7.370 1.00 0.00 C ATOM 607 CG ASN B 11 -1.353 13.554 -6.861 1.00 0.00 C ATOM 608 OD1 ASN B 11 -1.350 14.235 -5.854 1.00 0.00 O ATOM 609 ND2 ASN B 11 -0.238 13.354 -7.512 1.00 0.00 N ATOM 0 H ASN B 11 -1.455 11.022 -8.163 1.00 0.00 H new ATOM 0 HA ASN B 11 -3.568 12.595 -9.329 1.00 0.00 H new ATOM 0 HB2 ASN B 11 -3.498 13.585 -7.142 1.00 0.00 H new ATOM 0 HB3 ASN B 11 -2.842 11.985 -6.856 1.00 0.00 H new ATOM 0 HD21 ASN B 11 0.631 13.769 -7.175 1.00 0.00 H new ATOM 0 HD22 ASN B 11 -0.236 12.783 -8.357 1.00 0.00 H new ATOM 711 N GLN B 18 2.902 6.932 -7.129 1.00 0.00 N ATOM 712 CA GLN B 18 2.976 5.564 -6.540 1.00 0.00 C ATOM 713 C GLN B 18 2.432 4.528 -7.528 1.00 0.00 C ATOM 714 O GLN B 18 1.510 3.794 -7.230 1.00 0.00 O ATOM 715 CB GLN B 18 2.103 5.619 -5.286 1.00 0.00 C ATOM 716 CG GLN B 18 2.396 4.400 -4.407 1.00 0.00 C ATOM 717 CD GLN B 18 1.241 4.183 -3.427 1.00 0.00 C ATOM 718 OE1 GLN B 18 1.460 3.952 -2.255 1.00 0.00 O ATOM 719 NE2 GLN B 18 0.011 4.246 -3.861 1.00 0.00 N ATOM 0 HA GLN B 18 4.001 5.273 -6.309 1.00 0.00 H new ATOM 0 HB2 GLN B 18 2.301 6.536 -4.732 1.00 0.00 H new ATOM 0 HB3 GLN B 18 1.049 5.636 -5.564 1.00 0.00 H new ATOM 0 HG2 GLN B 18 2.530 3.515 -5.029 1.00 0.00 H new ATOM 0 HG3 GLN B 18 3.327 4.549 -3.860 1.00 0.00 H new ATOM 0 HE21 GLN B 18 -0.173 4.440 -4.845 1.00 0.00 H new ATOM 0 HE22 GLN B 18 -0.766 4.101 -3.216 1.00 0.00 H new ATOM 728 N THR B 19 3.000 4.460 -8.701 1.00 0.00 N ATOM 729 CA THR B 19 2.523 3.467 -9.706 1.00 0.00 C ATOM 730 C THR B 19 3.594 2.395 -9.917 1.00 0.00 C ATOM 731 O THR B 19 4.418 2.495 -10.805 1.00 0.00 O ATOM 732 CB THR B 19 2.309 4.273 -10.988 1.00 0.00 C ATOM 733 OG1 THR B 19 1.203 5.148 -10.818 1.00 0.00 O ATOM 734 CG2 THR B 19 2.035 3.320 -12.152 1.00 0.00 C ATOM 0 H THR B 19 3.774 5.049 -9.007 1.00 0.00 H new ATOM 0 HA THR B 19 1.612 2.957 -9.393 1.00 0.00 H new ATOM 0 HB THR B 19 3.204 4.857 -11.203 1.00 0.00 H new ATOM 0 HG1 THR B 19 1.452 5.875 -10.210 1.00 0.00 H new ATOM 0 HG21 THR B 19 1.883 3.895 -13.065 1.00 0.00 H new ATOM 0 HG22 THR B 19 2.886 2.651 -12.282 1.00 0.00 H new ATOM 0 HG23 THR B 19 1.141 2.733 -11.939 1.00 0.00 H new ATOM 742 N PHE B 20 3.604 1.378 -9.100 1.00 0.00 N ATOM 743 CA PHE B 20 4.645 0.317 -9.254 1.00 0.00 C ATOM 744 C PHE B 20 4.121 -1.041 -8.779 1.00 0.00 C ATOM 745 O PHE B 20 3.144 -1.130 -8.063 1.00 0.00 O ATOM 746 CB PHE B 20 5.797 0.777 -8.362 1.00 0.00 C ATOM 747 CG PHE B 20 5.246 1.196 -7.020 1.00 0.00 C ATOM 748 CD1 PHE B 20 4.704 0.237 -6.158 1.00 0.00 C ATOM 749 CD2 PHE B 20 5.265 2.545 -6.644 1.00 0.00 C ATOM 750 CE1 PHE B 20 4.182 0.624 -4.919 1.00 0.00 C ATOM 751 CE2 PHE B 20 4.743 2.932 -5.404 1.00 0.00 C ATOM 752 CZ PHE B 20 4.201 1.972 -4.542 1.00 0.00 C ATOM 0 H PHE B 20 2.943 1.234 -8.337 1.00 0.00 H new ATOM 0 HA PHE B 20 4.942 0.187 -10.295 1.00 0.00 H new ATOM 0 HB2 PHE B 20 6.520 -0.029 -8.237 1.00 0.00 H new ATOM 0 HB3 PHE B 20 6.325 1.609 -8.828 1.00 0.00 H new ATOM 0 HD1 PHE B 20 4.688 -0.803 -6.449 1.00 0.00 H new ATOM 0 HD2 PHE B 20 5.682 3.286 -7.310 1.00 0.00 H new ATOM 0 HE1 PHE B 20 3.764 -0.117 -4.254 1.00 0.00 H new ATOM 0 HE2 PHE B 20 4.759 3.972 -5.113 1.00 0.00 H new ATOM 0 HZ PHE B 20 3.797 2.271 -3.586 1.00 0.00 H new ATOM 762 N VAL B 21 4.781 -2.098 -9.171 1.00 0.00 N ATOM 763 CA VAL B 21 4.349 -3.460 -8.745 1.00 0.00 C ATOM 764 C VAL B 21 5.563 -4.395 -8.690 1.00 0.00 C ATOM 765 O VAL B 21 6.112 -4.770 -9.707 1.00 0.00 O ATOM 766 CB VAL B 21 3.365 -3.917 -9.819 1.00 0.00 C ATOM 767 CG1 VAL B 21 4.068 -3.936 -11.177 1.00 0.00 C ATOM 768 CG2 VAL B 21 2.864 -5.323 -9.485 1.00 0.00 C ATOM 0 H VAL B 21 5.605 -2.076 -9.771 1.00 0.00 H new ATOM 0 HA VAL B 21 3.895 -3.464 -7.754 1.00 0.00 H new ATOM 0 HB VAL B 21 2.520 -3.229 -9.856 1.00 0.00 H new ATOM 0 HG11 VAL B 21 3.367 -4.262 -11.945 1.00 0.00 H new ATOM 0 HG12 VAL B 21 4.427 -2.935 -11.415 1.00 0.00 H new ATOM 0 HG13 VAL B 21 4.912 -4.625 -11.140 1.00 0.00 H new ATOM 0 HG21 VAL B 21 2.161 -5.650 -10.251 1.00 0.00 H new ATOM 0 HG22 VAL B 21 3.708 -6.011 -9.449 1.00 0.00 H new ATOM 0 HG23 VAL B 21 2.365 -5.311 -8.516 1.00 0.00 H new