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 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= -1.97 K(o=-2,f=-3.6!) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 GLN : amide:sc= 0 K(o=0,f=1.4) USER MOD Single : A 19 THR OG1 : rot 180:sc= -2.18! USER MOD Single : A 22 TYR OH : rot 165:sc= 0.364 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 11 ASN : amide:sc= -0.244 K(o=-0.24,f=-1.1) USER MOD Single : B 18 GLN : amide:sc= -18.7! C(o=-19!,f=-24!) USER MOD Single : B 19 THR OG1 : rot -79:sc= 0.573 USER MOD ----------------------------------------------------------------- ATOM 76 N ILE A 5 -8.181 -7.755 -10.308 1.00 0.00 N ATOM 77 CA ILE A 5 -9.216 -6.752 -9.924 1.00 0.00 C ATOM 78 C ILE A 5 -8.590 -5.357 -9.849 1.00 0.00 C ATOM 79 O ILE A 5 -7.394 -5.195 -9.986 1.00 0.00 O ATOM 80 CB ILE A 5 -9.708 -7.195 -8.547 1.00 0.00 C ATOM 81 CG1 ILE A 5 -8.542 -7.166 -7.556 1.00 0.00 C ATOM 82 CG2 ILE A 5 -10.265 -8.617 -8.636 1.00 0.00 C ATOM 83 CD1 ILE A 5 -9.051 -6.728 -6.181 1.00 0.00 C ATOM 0 HA ILE A 5 -10.030 -6.699 -10.647 1.00 0.00 H new ATOM 0 HB ILE A 5 -10.492 -6.519 -8.207 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -8.084 -8.153 -7.488 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -7.771 -6.480 -7.906 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -10.616 -8.933 -7.653 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -11.095 -8.639 -9.342 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -9.481 -9.294 -8.976 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -8.221 -6.707 -5.475 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -9.489 -5.733 -6.255 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -9.807 -7.432 -5.832 1.00 0.00 H new ATOM 95 N ILE A 6 -9.388 -4.346 -9.635 1.00 0.00 N ATOM 96 CA ILE A 6 -8.830 -2.965 -9.554 1.00 0.00 C ATOM 97 C ILE A 6 -9.631 -2.123 -8.558 1.00 0.00 C ATOM 98 O ILE A 6 -10.660 -1.566 -8.886 1.00 0.00 O ATOM 99 CB ILE A 6 -8.969 -2.399 -10.968 1.00 0.00 C ATOM 100 CG1 ILE A 6 -7.955 -3.079 -11.891 1.00 0.00 C ATOM 101 CG2 ILE A 6 -8.706 -0.893 -10.943 1.00 0.00 C ATOM 102 CD1 ILE A 6 -8.666 -4.125 -12.750 1.00 0.00 C ATOM 0 H ILE A 6 -10.398 -4.416 -9.513 1.00 0.00 H new ATOM 0 HA ILE A 6 -7.796 -2.959 -9.211 1.00 0.00 H new ATOM 0 HB ILE A 6 -9.978 -2.585 -11.336 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -7.473 -2.337 -12.528 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -7.170 -3.551 -11.301 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -8.805 -0.490 -11.951 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -9.428 -0.408 -10.286 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -7.697 -0.706 -10.575 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -7.943 -4.609 -13.407 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -9.127 -4.873 -12.105 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -9.435 -3.640 -13.351 1.00 0.00 H new ATOM 114 N ARG A 7 -9.162 -2.018 -7.344 1.00 0.00 N ATOM 115 CA ARG A 7 -9.893 -1.205 -6.330 1.00 0.00 C ATOM 116 C ARG A 7 -9.321 0.214 -6.291 1.00 0.00 C ATOM 117 O ARG A 7 -8.153 0.414 -6.028 1.00 0.00 O ATOM 118 CB ARG A 7 -9.651 -1.919 -5.000 1.00 0.00 C ATOM 119 CG ARG A 7 -10.167 -3.355 -5.089 1.00 0.00 C ATOM 120 CD ARG A 7 -11.658 -3.386 -4.742 1.00 0.00 C ATOM 121 NE ARG A 7 -11.787 -4.432 -3.691 1.00 0.00 N ATOM 122 CZ ARG A 7 -11.936 -5.684 -4.030 1.00 0.00 C ATOM 123 NH1 ARG A 7 -13.103 -6.118 -4.421 1.00 0.00 N ATOM 124 NH2 ARG A 7 -10.919 -6.499 -3.979 1.00 0.00 N ATOM 0 H ARG A 7 -8.305 -2.460 -7.011 1.00 0.00 H new ATOM 0 HA ARG A 7 -10.956 -1.117 -6.554 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -8.587 -1.918 -4.763 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -10.158 -1.389 -4.193 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -10.009 -3.748 -6.093 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -9.610 -3.995 -4.405 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -11.999 -2.417 -4.378 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -12.262 -3.628 -5.616 1.00 0.00 H new ATOM 0 HE ARG A 7 -11.759 -4.171 -2.705 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -13.897 -5.479 -4.461 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -13.221 -7.096 -4.686 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -10.007 -6.158 -3.674 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -11.036 -7.477 -4.244 1.00 0.00 H new ATOM 138 N TYR A 8 -10.133 1.201 -6.557 1.00 0.00 N ATOM 139 CA TYR A 8 -9.624 2.602 -6.540 1.00 0.00 C ATOM 140 C TYR A 8 -10.770 3.589 -6.298 1.00 0.00 C ATOM 141 O TYR A 8 -11.921 3.211 -6.207 1.00 0.00 O ATOM 142 CB TYR A 8 -9.023 2.818 -7.929 1.00 0.00 C ATOM 143 CG TYR A 8 -10.124 2.780 -8.963 1.00 0.00 C ATOM 144 CD1 TYR A 8 -10.676 1.553 -9.351 1.00 0.00 C ATOM 145 CD2 TYR A 8 -10.591 3.970 -9.533 1.00 0.00 C ATOM 146 CE1 TYR A 8 -11.697 1.517 -10.309 1.00 0.00 C ATOM 147 CE2 TYR A 8 -11.612 3.935 -10.491 1.00 0.00 C ATOM 148 CZ TYR A 8 -12.164 2.708 -10.879 1.00 0.00 C ATOM 149 OH TYR A 8 -13.170 2.672 -11.823 1.00 0.00 O ATOM 0 H TYR A 8 -11.122 1.099 -6.784 1.00 0.00 H new ATOM 0 HA TYR A 8 -8.897 2.763 -5.744 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -8.505 3.776 -7.968 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -8.283 2.047 -8.141 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -10.315 0.635 -8.912 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -10.164 4.916 -9.234 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -12.124 0.571 -10.608 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -11.973 4.853 -10.930 1.00 0.00 H new ATOM 0 HH TYR A 8 -13.377 3.584 -12.116 1.00 0.00 H new ATOM 159 N PHE A 9 -10.458 4.852 -6.197 1.00 0.00 N ATOM 160 CA PHE A 9 -11.522 5.871 -5.967 1.00 0.00 C ATOM 161 C PHE A 9 -11.299 7.068 -6.895 1.00 0.00 C ATOM 162 O PHE A 9 -10.328 7.127 -7.622 1.00 0.00 O ATOM 163 CB PHE A 9 -11.365 6.287 -4.503 1.00 0.00 C ATOM 164 CG PHE A 9 -11.196 5.057 -3.645 1.00 0.00 C ATOM 165 CD1 PHE A 9 -12.293 4.227 -3.384 1.00 0.00 C ATOM 166 CD2 PHE A 9 -9.941 4.744 -3.108 1.00 0.00 C ATOM 167 CE1 PHE A 9 -12.136 3.087 -2.588 1.00 0.00 C ATOM 168 CE2 PHE A 9 -9.783 3.604 -2.312 1.00 0.00 C ATOM 169 CZ PHE A 9 -10.881 2.775 -2.051 1.00 0.00 C ATOM 0 H PHE A 9 -9.510 5.223 -6.264 1.00 0.00 H new ATOM 0 HA PHE A 9 -12.521 5.486 -6.171 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -10.502 6.943 -4.391 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -12.239 6.852 -4.179 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -13.261 4.467 -3.798 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -9.094 5.383 -3.309 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -12.983 2.448 -2.388 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -8.814 3.364 -1.899 1.00 0.00 H new ATOM 0 HZ PHE A 9 -10.760 1.896 -1.436 1.00 0.00 H new ATOM 179 N TYR A 10 -12.188 8.023 -6.878 1.00 0.00 N ATOM 180 CA TYR A 10 -12.015 9.209 -7.764 1.00 0.00 C ATOM 181 C TYR A 10 -12.119 10.503 -6.953 1.00 0.00 C ATOM 182 O TYR A 10 -12.959 10.639 -6.087 1.00 0.00 O ATOM 183 CB TYR A 10 -13.155 9.118 -8.779 1.00 0.00 C ATOM 184 CG TYR A 10 -12.724 9.756 -10.076 1.00 0.00 C ATOM 185 CD1 TYR A 10 -11.469 9.456 -10.620 1.00 0.00 C ATOM 186 CD2 TYR A 10 -13.577 10.649 -10.735 1.00 0.00 C ATOM 187 CE1 TYR A 10 -11.068 10.050 -11.824 1.00 0.00 C ATOM 188 CE2 TYR A 10 -13.177 11.242 -11.938 1.00 0.00 C ATOM 189 CZ TYR A 10 -11.922 10.942 -12.483 1.00 0.00 C ATOM 190 OH TYR A 10 -11.526 11.527 -13.669 1.00 0.00 O ATOM 0 H TYR A 10 -13.023 8.034 -6.292 1.00 0.00 H new ATOM 0 HA TYR A 10 -11.038 9.219 -8.248 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -13.425 8.075 -8.946 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -14.042 9.619 -8.392 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -10.811 8.767 -10.112 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -14.545 10.881 -10.315 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -10.100 9.820 -12.244 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -13.836 11.931 -12.446 1.00 0.00 H new ATOM 0 HH TYR A 10 -12.236 12.119 -13.995 1.00 0.00 H new ATOM 200 N ASN A 11 -11.271 11.454 -7.231 1.00 0.00 N ATOM 201 CA ASN A 11 -11.317 12.742 -6.482 1.00 0.00 C ATOM 202 C ASN A 11 -11.004 13.909 -7.421 1.00 0.00 C ATOM 203 O ASN A 11 -10.023 14.607 -7.254 1.00 0.00 O ATOM 204 CB ASN A 11 -10.238 12.613 -5.405 1.00 0.00 C ATOM 205 CG ASN A 11 -10.599 11.470 -4.455 1.00 0.00 C ATOM 206 OD1 ASN A 11 -11.747 11.304 -4.094 1.00 0.00 O ATOM 207 ND2 ASN A 11 -9.660 10.669 -4.033 1.00 0.00 N ATOM 0 H ASN A 11 -10.546 11.395 -7.946 1.00 0.00 H new ATOM 0 HA ASN A 11 -12.299 12.936 -6.052 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -9.269 12.424 -5.867 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -10.150 13.547 -4.850 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -9.890 9.903 -3.400 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -8.696 10.809 -4.336 1.00 0.00 H new ATOM 214 N ALA A 12 -11.828 14.124 -8.410 1.00 0.00 N ATOM 215 CA ALA A 12 -11.577 15.243 -9.362 1.00 0.00 C ATOM 216 C ALA A 12 -11.341 16.548 -8.596 1.00 0.00 C ATOM 217 O ALA A 12 -10.685 17.451 -9.076 1.00 0.00 O ATOM 218 CB ALA A 12 -12.848 15.339 -10.205 1.00 0.00 C ATOM 0 H ALA A 12 -12.665 13.573 -8.600 1.00 0.00 H new ATOM 0 HA ALA A 12 -10.693 15.071 -9.976 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -12.742 16.143 -10.933 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -13.010 14.396 -10.727 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -13.700 15.546 -9.557 1.00 0.00 H new ATOM 224 N LYS A 13 -11.864 16.650 -7.405 1.00 0.00 N ATOM 225 CA LYS A 13 -11.661 17.894 -6.610 1.00 0.00 C ATOM 226 C LYS A 13 -10.169 18.195 -6.513 1.00 0.00 C ATOM 227 O LYS A 13 -9.657 19.077 -7.174 1.00 0.00 O ATOM 228 CB LYS A 13 -12.242 17.585 -5.229 1.00 0.00 C ATOM 229 CG LYS A 13 -13.730 17.256 -5.362 1.00 0.00 C ATOM 230 CD LYS A 13 -14.545 18.217 -4.493 1.00 0.00 C ATOM 231 CE LYS A 13 -15.671 17.446 -3.799 1.00 0.00 C ATOM 232 NZ LYS A 13 -16.686 18.479 -3.451 1.00 0.00 N ATOM 0 H LYS A 13 -12.422 15.928 -6.949 1.00 0.00 H new ATOM 0 HA LYS A 13 -12.140 18.764 -7.059 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -11.712 16.745 -4.780 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -12.106 18.439 -4.566 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -14.040 17.339 -6.404 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -13.914 16.226 -5.056 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -13.901 18.688 -3.751 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -14.961 19.016 -5.107 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -16.092 16.685 -4.456 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -15.308 16.933 -2.908 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -17.491 18.027 -2.971 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -16.259 19.186 -2.820 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -17.018 18.946 -4.319 1.00 0.00 H new ATOM 246 N ASP A 14 -9.460 17.456 -5.706 1.00 0.00 N ATOM 247 CA ASP A 14 -7.996 17.688 -5.586 1.00 0.00 C ATOM 248 C ASP A 14 -7.302 17.217 -6.865 1.00 0.00 C ATOM 249 O ASP A 14 -6.111 17.389 -7.038 1.00 0.00 O ATOM 250 CB ASP A 14 -7.555 16.845 -4.388 1.00 0.00 C ATOM 251 CG ASP A 14 -6.620 17.669 -3.501 1.00 0.00 C ATOM 252 OD1 ASP A 14 -6.939 18.817 -3.243 1.00 0.00 O ATOM 253 OD2 ASP A 14 -5.600 17.136 -3.096 1.00 0.00 O ATOM 0 H ASP A 14 -9.831 16.703 -5.126 1.00 0.00 H new ATOM 0 HA ASP A 14 -7.745 18.740 -5.447 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -8.425 16.523 -3.817 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -7.047 15.944 -4.731 1.00 0.00 H new ATOM 258 N GLY A 15 -8.040 16.618 -7.766 1.00 0.00 N ATOM 259 CA GLY A 15 -7.422 16.135 -9.033 1.00 0.00 C ATOM 260 C GLY A 15 -6.593 14.881 -8.750 1.00 0.00 C ATOM 261 O GLY A 15 -5.470 14.755 -9.196 1.00 0.00 O ATOM 0 H GLY A 15 -9.041 16.444 -7.677 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -8.197 15.914 -9.767 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -6.790 16.913 -9.462 1.00 0.00 H new ATOM 265 N LEU A 16 -7.137 13.952 -8.013 1.00 0.00 N ATOM 266 CA LEU A 16 -6.378 12.706 -7.704 1.00 0.00 C ATOM 267 C LEU A 16 -7.261 11.477 -7.929 1.00 0.00 C ATOM 268 O LEU A 16 -8.466 11.579 -8.054 1.00 0.00 O ATOM 269 CB LEU A 16 -5.998 12.831 -6.228 1.00 0.00 C ATOM 270 CG LEU A 16 -4.476 12.897 -6.095 1.00 0.00 C ATOM 271 CD1 LEU A 16 -3.973 14.235 -6.642 1.00 0.00 C ATOM 272 CD2 LEU A 16 -4.087 12.771 -4.621 1.00 0.00 C ATOM 0 H LEU A 16 -8.073 14.001 -7.611 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.503 12.587 -8.342 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -6.450 13.726 -5.800 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -6.386 11.980 -5.669 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.027 12.081 -6.661 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -2.888 14.282 -6.547 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -4.250 14.326 -7.692 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -4.422 15.051 -6.077 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -3.002 12.818 -4.526 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -4.537 13.587 -4.055 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -4.445 11.818 -4.230 1.00 0.00 H new ATOM 297 N GLN A 18 -6.499 7.864 -6.336 1.00 0.00 N ATOM 298 CA GLN A 18 -5.784 6.714 -5.711 1.00 0.00 C ATOM 299 C GLN A 18 -6.311 5.390 -6.271 1.00 0.00 C ATOM 300 O GLN A 18 -7.498 5.133 -6.272 1.00 0.00 O ATOM 301 CB GLN A 18 -6.093 6.822 -4.217 1.00 0.00 C ATOM 302 CG GLN A 18 -5.279 7.967 -3.608 1.00 0.00 C ATOM 303 CD GLN A 18 -4.290 7.402 -2.587 1.00 0.00 C ATOM 304 OE1 GLN A 18 -3.102 7.351 -2.839 1.00 0.00 O ATOM 305 NE2 GLN A 18 -4.731 6.974 -1.436 1.00 0.00 N ATOM 0 HA GLN A 18 -4.713 6.738 -5.912 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -7.158 6.999 -4.067 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -5.852 5.884 -3.716 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -4.743 8.503 -4.391 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -5.944 8.685 -3.128 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -5.728 7.017 -1.224 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -4.079 6.597 -0.748 1.00 0.00 H new ATOM 314 N THR A 19 -5.434 4.547 -6.746 1.00 0.00 N ATOM 315 CA THR A 19 -5.883 3.238 -7.302 1.00 0.00 C ATOM 316 C THR A 19 -4.942 2.121 -6.844 1.00 0.00 C ATOM 317 O THR A 19 -3.913 1.877 -7.442 1.00 0.00 O ATOM 318 CB THR A 19 -5.824 3.408 -8.822 1.00 0.00 C ATOM 319 OG1 THR A 19 -6.920 4.204 -9.251 1.00 0.00 O ATOM 320 CG2 THR A 19 -5.892 2.036 -9.496 1.00 0.00 C ATOM 0 H THR A 19 -4.427 4.708 -6.773 1.00 0.00 H new ATOM 0 HA THR A 19 -6.884 2.966 -6.965 1.00 0.00 H new ATOM 0 HB THR A 19 -4.889 3.897 -9.096 1.00 0.00 H new ATOM 0 HG1 THR A 19 -6.883 4.315 -10.224 1.00 0.00 H new ATOM 0 HG21 THR A 19 -5.850 2.160 -10.578 1.00 0.00 H new ATOM 0 HG22 THR A 19 -5.050 1.427 -9.167 1.00 0.00 H new ATOM 0 HG23 THR A 19 -6.825 1.543 -9.223 1.00 0.00 H new ATOM 328 N PHE A 20 -5.286 1.440 -5.786 1.00 0.00 N ATOM 329 CA PHE A 20 -4.411 0.339 -5.291 1.00 0.00 C ATOM 330 C PHE A 20 -5.004 -1.017 -5.685 1.00 0.00 C ATOM 331 O PHE A 20 -6.002 -1.451 -5.143 1.00 0.00 O ATOM 332 CB PHE A 20 -4.389 0.510 -3.769 1.00 0.00 C ATOM 333 CG PHE A 20 -3.950 -0.779 -3.114 1.00 0.00 C ATOM 334 CD1 PHE A 20 -2.624 -1.210 -3.234 1.00 0.00 C ATOM 335 CD2 PHE A 20 -4.870 -1.542 -2.386 1.00 0.00 C ATOM 336 CE1 PHE A 20 -2.218 -2.404 -2.627 1.00 0.00 C ATOM 337 CE2 PHE A 20 -4.464 -2.736 -1.778 1.00 0.00 C ATOM 338 CZ PHE A 20 -3.138 -3.168 -1.899 1.00 0.00 C ATOM 0 H PHE A 20 -6.135 1.598 -5.243 1.00 0.00 H new ATOM 0 HA PHE A 20 -3.407 0.376 -5.714 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -3.710 1.317 -3.495 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -5.380 0.791 -3.411 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -1.914 -0.621 -3.795 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -5.893 -1.210 -2.293 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -1.195 -2.736 -2.720 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -5.174 -3.324 -1.215 1.00 0.00 H new ATOM 0 HZ PHE A 20 -2.825 -4.090 -1.431 1.00 0.00 H new ATOM 348 N VAL A 21 -4.399 -1.688 -6.627 1.00 0.00 N ATOM 349 CA VAL A 21 -4.928 -3.014 -7.058 1.00 0.00 C ATOM 350 C VAL A 21 -3.865 -4.099 -6.867 1.00 0.00 C ATOM 351 O VAL A 21 -2.680 -3.839 -6.931 1.00 0.00 O ATOM 352 CB VAL A 21 -5.259 -2.840 -8.540 1.00 0.00 C ATOM 353 CG1 VAL A 21 -6.036 -1.539 -8.742 1.00 0.00 C ATOM 354 CG2 VAL A 21 -3.961 -2.787 -9.349 1.00 0.00 C ATOM 0 H VAL A 21 -3.561 -1.375 -7.117 1.00 0.00 H new ATOM 0 HA VAL A 21 -5.798 -3.321 -6.477 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.865 -3.681 -8.877 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.271 -1.416 -9.799 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -6.961 -1.574 -8.166 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -5.431 -0.698 -8.405 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -4.196 -2.663 -10.406 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.356 -1.946 -9.011 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -3.406 -3.714 -9.207 1.00 0.00 H new ATOM 364 N TYR A 22 -4.281 -5.314 -6.637 1.00 0.00 N ATOM 365 CA TYR A 22 -3.295 -6.417 -6.445 1.00 0.00 C ATOM 366 C TYR A 22 -3.790 -7.691 -7.135 1.00 0.00 C ATOM 367 O TYR A 22 -4.888 -8.151 -6.896 1.00 0.00 O ATOM 368 CB TYR A 22 -3.218 -6.622 -4.932 1.00 0.00 C ATOM 369 CG TYR A 22 -4.612 -6.745 -4.368 1.00 0.00 C ATOM 370 CD1 TYR A 22 -5.253 -7.990 -4.352 1.00 0.00 C ATOM 371 CD2 TYR A 22 -5.266 -5.616 -3.860 1.00 0.00 C ATOM 372 CE1 TYR A 22 -6.546 -8.105 -3.829 1.00 0.00 C ATOM 373 CE2 TYR A 22 -6.559 -5.731 -3.336 1.00 0.00 C ATOM 374 CZ TYR A 22 -7.199 -6.976 -3.321 1.00 0.00 C ATOM 375 OH TYR A 22 -8.474 -7.089 -2.806 1.00 0.00 O ATOM 0 H TYR A 22 -5.260 -5.592 -6.574 1.00 0.00 H new ATOM 0 HA TYR A 22 -2.321 -6.180 -6.873 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -2.642 -7.519 -4.705 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -2.699 -5.784 -4.467 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -4.749 -8.862 -4.743 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -4.772 -4.655 -3.872 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -7.040 -9.065 -3.817 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -7.062 -4.860 -2.944 1.00 0.00 H new ATOM 0 HH TYR A 22 -8.689 -6.287 -2.286 1.00 0.00 H new ATOM 385 N GLY A 23 -2.989 -8.262 -7.992 1.00 0.00 N ATOM 386 CA GLY A 23 -3.416 -9.503 -8.698 1.00 0.00 C ATOM 387 C GLY A 23 -3.751 -10.587 -7.674 1.00 0.00 C ATOM 388 O GLY A 23 -3.244 -10.591 -6.569 1.00 0.00 O ATOM 0 H GLY A 23 -2.058 -7.923 -8.234 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.286 -9.297 -9.322 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.622 -9.848 -9.361 1.00 0.00 H new ATOM 454 N ARG B 4 1.424 -10.976 -5.326 1.00 0.00 N ATOM 455 CA ARG B 4 1.247 -10.013 -6.451 1.00 0.00 C ATOM 456 C ARG B 4 0.420 -8.810 -5.990 1.00 0.00 C ATOM 457 O ARG B 4 -0.795 -8.854 -5.961 1.00 0.00 O ATOM 458 CB ARG B 4 0.498 -10.798 -7.528 1.00 0.00 C ATOM 459 CG ARG B 4 1.495 -11.312 -8.569 1.00 0.00 C ATOM 460 CD ARG B 4 1.091 -10.804 -9.956 1.00 0.00 C ATOM 461 NE ARG B 4 1.466 -9.364 -9.963 1.00 0.00 N ATOM 462 CZ ARG B 4 0.920 -8.551 -10.826 1.00 0.00 C ATOM 463 NH1 ARG B 4 -0.361 -8.621 -11.068 1.00 0.00 N ATOM 464 NH2 ARG B 4 1.654 -7.670 -11.449 1.00 0.00 N ATOM 0 HA ARG B 4 2.197 -9.624 -6.817 1.00 0.00 H new ATOM 0 HB2 ARG B 4 -0.038 -11.634 -7.078 1.00 0.00 H new ATOM 0 HB3 ARG B 4 -0.247 -10.162 -8.005 1.00 0.00 H new ATOM 0 HG2 ARG B 4 2.501 -10.972 -8.324 1.00 0.00 H new ATOM 0 HG3 ARG B 4 1.516 -12.402 -8.561 1.00 0.00 H new ATOM 0 HD2 ARG B 4 1.610 -11.351 -10.743 1.00 0.00 H new ATOM 0 HD3 ARG B 4 0.023 -10.934 -10.128 1.00 0.00 H new ATOM 0 HE ARG B 4 2.150 -9.012 -9.293 1.00 0.00 H new ATOM 0 HH11 ARG B 4 -0.935 -9.311 -10.583 1.00 0.00 H new ATOM 0 HH12 ARG B 4 -0.788 -7.986 -11.742 1.00 0.00 H new ATOM 0 HH21 ARG B 4 2.655 -7.616 -11.262 1.00 0.00 H new ATOM 0 HH22 ARG B 4 1.226 -7.035 -12.123 1.00 0.00 H new ATOM 478 N ILE B 5 1.067 -7.736 -5.632 1.00 0.00 N ATOM 479 CA ILE B 5 0.317 -6.531 -5.174 1.00 0.00 C ATOM 480 C ILE B 5 0.836 -5.280 -5.889 1.00 0.00 C ATOM 481 O ILE B 5 2.026 -5.067 -6.002 1.00 0.00 O ATOM 482 CB ILE B 5 0.589 -6.442 -3.672 1.00 0.00 C ATOM 483 CG1 ILE B 5 0.023 -7.685 -2.980 1.00 0.00 C ATOM 484 CG2 ILE B 5 -0.085 -5.192 -3.104 1.00 0.00 C ATOM 485 CD1 ILE B 5 0.145 -7.526 -1.464 1.00 0.00 C ATOM 0 H ILE B 5 2.082 -7.640 -5.636 1.00 0.00 H new ATOM 0 HA ILE B 5 -0.749 -6.601 -5.392 1.00 0.00 H new ATOM 0 HB ILE B 5 1.664 -6.385 -3.499 1.00 0.00 H new ATOM 0 HG12 ILE B 5 -1.021 -7.825 -3.259 1.00 0.00 H new ATOM 0 HG13 ILE B 5 0.562 -8.574 -3.308 1.00 0.00 H new ATOM 0 HG21 ILE B 5 0.109 -5.129 -2.033 1.00 0.00 H new ATOM 0 HG22 ILE B 5 0.315 -4.307 -3.598 1.00 0.00 H new ATOM 0 HG23 ILE B 5 -1.160 -5.249 -3.275 1.00 0.00 H new ATOM 0 HD11 ILE B 5 -0.258 -8.411 -0.972 1.00 0.00 H new ATOM 0 HD12 ILE B 5 1.194 -7.407 -1.194 1.00 0.00 H new ATOM 0 HD13 ILE B 5 -0.414 -6.647 -1.144 1.00 0.00 H new ATOM 497 N ILE B 6 -0.050 -4.452 -6.373 1.00 0.00 N ATOM 498 CA ILE B 6 0.392 -3.215 -7.080 1.00 0.00 C ATOM 499 C ILE B 6 -0.326 -1.992 -6.504 1.00 0.00 C ATOM 500 O ILE B 6 -1.435 -2.084 -6.017 1.00 0.00 O ATOM 501 CB ILE B 6 -0.004 -3.433 -8.541 1.00 0.00 C ATOM 502 CG1 ILE B 6 0.771 -4.627 -9.105 1.00 0.00 C ATOM 503 CG2 ILE B 6 0.331 -2.181 -9.352 1.00 0.00 C ATOM 504 CD1 ILE B 6 0.090 -5.118 -10.384 1.00 0.00 C ATOM 0 H ILE B 6 -1.060 -4.578 -6.310 1.00 0.00 H new ATOM 0 HA ILE B 6 1.461 -3.035 -6.970 1.00 0.00 H new ATOM 0 HB ILE B 6 -1.074 -3.631 -8.602 1.00 0.00 H new ATOM 0 HG12 ILE B 6 1.801 -4.339 -9.316 1.00 0.00 H new ATOM 0 HG13 ILE B 6 0.809 -5.430 -8.369 1.00 0.00 H new ATOM 0 HG21 ILE B 6 0.049 -2.336 -10.393 1.00 0.00 H new ATOM 0 HG22 ILE B 6 -0.218 -1.329 -8.950 1.00 0.00 H new ATOM 0 HG23 ILE B 6 1.401 -1.984 -9.291 1.00 0.00 H new ATOM 0 HD11 ILE B 6 0.641 -5.968 -10.786 1.00 0.00 H new ATOM 0 HD12 ILE B 6 -0.932 -5.422 -10.158 1.00 0.00 H new ATOM 0 HD13 ILE B 6 0.075 -4.314 -11.120 1.00 0.00 H new ATOM 516 N ARG B 7 0.298 -0.847 -6.557 1.00 0.00 N ATOM 517 CA ARG B 7 -0.351 0.380 -6.011 1.00 0.00 C ATOM 518 C ARG B 7 -0.348 1.495 -7.061 1.00 0.00 C ATOM 519 O ARG B 7 0.634 2.187 -7.242 1.00 0.00 O ATOM 520 CB ARG B 7 0.503 0.778 -4.808 1.00 0.00 C ATOM 521 CG ARG B 7 -0.370 1.488 -3.772 1.00 0.00 C ATOM 522 CD ARG B 7 0.118 1.137 -2.365 1.00 0.00 C ATOM 523 NE ARG B 7 -0.013 2.400 -1.588 1.00 0.00 N ATOM 524 CZ ARG B 7 0.181 2.396 -0.298 1.00 0.00 C ATOM 525 NH1 ARG B 7 1.374 2.173 0.182 1.00 0.00 N ATOM 526 NH2 ARG B 7 -0.817 2.616 0.514 1.00 0.00 N ATOM 0 H ARG B 7 1.227 -0.708 -6.954 1.00 0.00 H new ATOM 0 HA ARG B 7 -1.391 0.207 -5.735 1.00 0.00 H new ATOM 0 HB2 ARG B 7 0.962 -0.107 -4.367 1.00 0.00 H new ATOM 0 HB3 ARG B 7 1.314 1.433 -5.126 1.00 0.00 H new ATOM 0 HG2 ARG B 7 -0.329 2.567 -3.924 1.00 0.00 H new ATOM 0 HG3 ARG B 7 -1.411 1.189 -3.892 1.00 0.00 H new ATOM 0 HD2 ARG B 7 -0.482 0.339 -1.926 1.00 0.00 H new ATOM 0 HD3 ARG B 7 1.150 0.788 -2.381 1.00 0.00 H new ATOM 0 HE ARG B 7 -0.255 3.269 -2.064 1.00 0.00 H new ATOM 0 HH11 ARG B 7 2.155 2.002 -0.452 1.00 0.00 H new ATOM 0 HH12 ARG B 7 1.526 2.170 1.191 1.00 0.00 H new ATOM 0 HH21 ARG B 7 -1.750 2.791 0.140 1.00 0.00 H new ATOM 0 HH22 ARG B 7 -0.664 2.613 1.522 1.00 0.00 H new ATOM 540 N TYR B 8 -1.439 1.675 -7.752 1.00 0.00 N ATOM 541 CA TYR B 8 -1.497 2.747 -8.787 1.00 0.00 C ATOM 542 C TYR B 8 -2.087 4.025 -8.185 1.00 0.00 C ATOM 543 O TYR B 8 -3.246 4.075 -7.827 1.00 0.00 O ATOM 544 CB TYR B 8 -2.416 2.199 -9.879 1.00 0.00 C ATOM 545 CG TYR B 8 -1.656 1.220 -10.739 1.00 0.00 C ATOM 546 CD1 TYR B 8 -0.393 1.560 -11.239 1.00 0.00 C ATOM 547 CD2 TYR B 8 -2.215 -0.028 -11.040 1.00 0.00 C ATOM 548 CE1 TYR B 8 0.311 0.652 -12.039 1.00 0.00 C ATOM 549 CE2 TYR B 8 -1.511 -0.936 -11.839 1.00 0.00 C ATOM 550 CZ TYR B 8 -0.248 -0.596 -12.339 1.00 0.00 C ATOM 551 OH TYR B 8 0.446 -1.491 -13.128 1.00 0.00 O ATOM 0 H TYR B 8 -2.293 1.127 -7.646 1.00 0.00 H new ATOM 0 HA TYR B 8 -0.510 3.000 -9.175 1.00 0.00 H new ATOM 0 HB2 TYR B 8 -3.279 1.709 -9.429 1.00 0.00 H new ATOM 0 HB3 TYR B 8 -2.797 3.016 -10.491 1.00 0.00 H new ATOM 0 HD1 TYR B 8 0.038 2.523 -11.007 1.00 0.00 H new ATOM 0 HD2 TYR B 8 -3.190 -0.290 -10.655 1.00 0.00 H new ATOM 0 HE1 TYR B 8 1.285 0.914 -12.425 1.00 0.00 H new ATOM 0 HE2 TYR B 8 -1.942 -1.899 -12.070 1.00 0.00 H new ATOM 0 HH TYR B 8 -0.083 -2.309 -13.238 1.00 0.00 H new ATOM 561 N PHE B 9 -1.303 5.061 -8.073 1.00 0.00 N ATOM 562 CA PHE B 9 -1.835 6.331 -7.496 1.00 0.00 C ATOM 563 C PHE B 9 -1.584 7.506 -8.457 1.00 0.00 C ATOM 564 O PHE B 9 -1.329 8.622 -8.052 1.00 0.00 O ATOM 565 CB PHE B 9 -1.064 6.493 -6.179 1.00 0.00 C ATOM 566 CG PHE B 9 -1.214 7.898 -5.651 1.00 0.00 C ATOM 567 CD1 PHE B 9 -2.458 8.535 -5.687 1.00 0.00 C ATOM 568 CD2 PHE B 9 -0.099 8.565 -5.130 1.00 0.00 C ATOM 569 CE1 PHE B 9 -2.588 9.840 -5.199 1.00 0.00 C ATOM 570 CE2 PHE B 9 -0.228 9.869 -4.643 1.00 0.00 C ATOM 571 CZ PHE B 9 -1.473 10.508 -4.678 1.00 0.00 C ATOM 0 H PHE B 9 -0.323 5.086 -8.354 1.00 0.00 H new ATOM 0 HA PHE B 9 -2.913 6.311 -7.335 1.00 0.00 H new ATOM 0 HB2 PHE B 9 -1.435 5.780 -5.443 1.00 0.00 H new ATOM 0 HB3 PHE B 9 -0.009 6.268 -6.338 1.00 0.00 H new ATOM 0 HD1 PHE B 9 -3.317 8.021 -6.091 1.00 0.00 H new ATOM 0 HD2 PHE B 9 0.861 8.072 -5.104 1.00 0.00 H new ATOM 0 HE1 PHE B 9 -3.549 10.332 -5.224 1.00 0.00 H new ATOM 0 HE2 PHE B 9 0.632 10.383 -4.240 1.00 0.00 H new ATOM 0 HZ PHE B 9 -1.574 11.516 -4.303 1.00 0.00 H new ATOM 581 N TYR B 10 -1.657 7.257 -9.734 1.00 0.00 N ATOM 582 CA TYR B 10 -1.419 8.352 -10.729 1.00 0.00 C ATOM 583 C TYR B 10 -2.131 9.640 -10.283 1.00 0.00 C ATOM 584 O TYR B 10 -3.329 9.660 -10.088 1.00 0.00 O ATOM 585 CB TYR B 10 -1.995 7.817 -12.051 1.00 0.00 C ATOM 586 CG TYR B 10 -3.454 8.193 -12.190 1.00 0.00 C ATOM 587 CD1 TYR B 10 -3.804 9.470 -12.646 1.00 0.00 C ATOM 588 CD2 TYR B 10 -4.453 7.268 -11.866 1.00 0.00 C ATOM 589 CE1 TYR B 10 -5.152 9.822 -12.777 1.00 0.00 C ATOM 590 CE2 TYR B 10 -5.802 7.620 -11.997 1.00 0.00 C ATOM 591 CZ TYR B 10 -6.152 8.897 -12.452 1.00 0.00 C ATOM 592 OH TYR B 10 -7.481 9.243 -12.581 1.00 0.00 O ATOM 0 H TYR B 10 -1.871 6.345 -10.137 1.00 0.00 H new ATOM 0 HA TYR B 10 -0.364 8.607 -10.829 1.00 0.00 H new ATOM 0 HB2 TYR B 10 -1.429 8.221 -12.890 1.00 0.00 H new ATOM 0 HB3 TYR B 10 -1.889 6.733 -12.087 1.00 0.00 H new ATOM 0 HD1 TYR B 10 -3.033 10.184 -12.897 1.00 0.00 H new ATOM 0 HD2 TYR B 10 -4.184 6.283 -11.515 1.00 0.00 H new ATOM 0 HE1 TYR B 10 -5.421 10.807 -13.129 1.00 0.00 H new ATOM 0 HE2 TYR B 10 -6.573 6.906 -11.747 1.00 0.00 H new ATOM 0 HH TYR B 10 -8.043 8.486 -12.315 1.00 0.00 H new ATOM 602 N ASN B 11 -1.402 10.711 -10.122 1.00 0.00 N ATOM 603 CA ASN B 11 -2.041 11.991 -9.690 1.00 0.00 C ATOM 604 C ASN B 11 -1.772 13.094 -10.720 1.00 0.00 C ATOM 605 O ASN B 11 -0.933 12.958 -11.587 1.00 0.00 O ATOM 606 CB ASN B 11 -1.381 12.332 -8.354 1.00 0.00 C ATOM 607 CG ASN B 11 0.123 12.521 -8.560 1.00 0.00 C ATOM 608 OD1 ASN B 11 0.558 13.545 -9.047 1.00 0.00 O ATOM 609 ND2 ASN B 11 0.942 11.567 -8.207 1.00 0.00 N ATOM 0 H ASN B 11 -0.394 10.757 -10.270 1.00 0.00 H new ATOM 0 HA ASN B 11 -3.123 11.901 -9.599 1.00 0.00 H new ATOM 0 HB2 ASN B 11 -1.819 13.241 -7.942 1.00 0.00 H new ATOM 0 HB3 ASN B 11 -1.563 11.535 -7.633 1.00 0.00 H new ATOM 0 HD21 ASN B 11 1.947 11.682 -8.340 1.00 0.00 H new ATOM 0 HD22 ASN B 11 0.577 10.707 -7.798 1.00 0.00 H new ATOM 711 N GLN B 18 3.359 6.714 -10.345 1.00 0.00 N ATOM 712 CA GLN B 18 3.502 6.273 -8.923 1.00 0.00 C ATOM 713 C GLN B 18 2.970 4.844 -8.739 1.00 0.00 C ATOM 714 O GLN B 18 1.983 4.616 -8.053 1.00 0.00 O ATOM 715 CB GLN B 18 2.653 7.254 -8.097 1.00 0.00 C ATOM 716 CG GLN B 18 1.402 7.716 -8.874 1.00 0.00 C ATOM 717 CD GLN B 18 0.901 6.621 -9.837 1.00 0.00 C ATOM 718 OE1 GLN B 18 0.513 5.557 -9.425 1.00 0.00 O ATOM 719 NE2 GLN B 18 0.896 6.848 -11.121 1.00 0.00 N ATOM 0 HA GLN B 18 4.547 6.271 -8.614 1.00 0.00 H new ATOM 0 HB2 GLN B 18 2.348 6.777 -7.166 1.00 0.00 H new ATOM 0 HB3 GLN B 18 3.256 8.121 -7.828 1.00 0.00 H new ATOM 0 HG2 GLN B 18 0.610 7.974 -8.171 1.00 0.00 H new ATOM 0 HG3 GLN B 18 1.635 8.619 -9.438 1.00 0.00 H new ATOM 0 HE21 GLN B 18 1.222 7.745 -11.482 1.00 0.00 H new ATOM 0 HE22 GLN B 18 0.566 6.129 -11.765 1.00 0.00 H new ATOM 728 N THR B 19 3.618 3.881 -9.335 1.00 0.00 N ATOM 729 CA THR B 19 3.159 2.469 -9.190 1.00 0.00 C ATOM 730 C THR B 19 4.034 1.734 -8.171 1.00 0.00 C ATOM 731 O THR B 19 5.240 1.669 -8.308 1.00 0.00 O ATOM 732 CB THR B 19 3.323 1.855 -10.580 1.00 0.00 C ATOM 733 OG1 THR B 19 2.405 2.464 -11.477 1.00 0.00 O ATOM 734 CG2 THR B 19 3.052 0.351 -10.511 1.00 0.00 C ATOM 0 H THR B 19 4.446 4.010 -9.917 1.00 0.00 H new ATOM 0 HA THR B 19 2.131 2.402 -8.834 1.00 0.00 H new ATOM 0 HB THR B 19 4.341 2.022 -10.933 1.00 0.00 H new ATOM 0 HG1 THR B 19 1.516 2.072 -11.351 1.00 0.00 H new ATOM 0 HG21 THR B 19 3.169 -0.086 -11.503 1.00 0.00 H new ATOM 0 HG22 THR B 19 3.758 -0.115 -9.824 1.00 0.00 H new ATOM 0 HG23 THR B 19 2.035 0.180 -10.157 1.00 0.00 H new ATOM 742 N PHE B 20 3.438 1.181 -7.150 1.00 0.00 N ATOM 743 CA PHE B 20 4.242 0.451 -6.125 1.00 0.00 C ATOM 744 C PHE B 20 3.894 -1.039 -6.144 1.00 0.00 C ATOM 745 O PHE B 20 2.745 -1.420 -6.049 1.00 0.00 O ATOM 746 CB PHE B 20 3.845 1.074 -4.783 1.00 0.00 C ATOM 747 CG PHE B 20 3.778 2.578 -4.918 1.00 0.00 C ATOM 748 CD1 PHE B 20 4.814 3.270 -5.556 1.00 0.00 C ATOM 749 CD2 PHE B 20 2.679 3.276 -4.406 1.00 0.00 C ATOM 750 CE1 PHE B 20 4.750 4.663 -5.681 1.00 0.00 C ATOM 751 CE2 PHE B 20 2.615 4.669 -4.531 1.00 0.00 C ATOM 752 CZ PHE B 20 3.651 5.363 -5.169 1.00 0.00 C ATOM 0 H PHE B 20 2.432 1.202 -6.980 1.00 0.00 H new ATOM 0 HA PHE B 20 5.313 0.533 -6.310 1.00 0.00 H new ATOM 0 HB2 PHE B 20 2.879 0.685 -4.462 1.00 0.00 H new ATOM 0 HB3 PHE B 20 4.569 0.800 -4.016 1.00 0.00 H new ATOM 0 HD1 PHE B 20 5.662 2.730 -5.951 1.00 0.00 H new ATOM 0 HD2 PHE B 20 1.880 2.740 -3.914 1.00 0.00 H new ATOM 0 HE1 PHE B 20 5.549 5.198 -6.173 1.00 0.00 H new ATOM 0 HE2 PHE B 20 1.767 5.208 -4.136 1.00 0.00 H new ATOM 0 HZ PHE B 20 3.602 6.438 -5.266 1.00 0.00 H new ATOM 762 N VAL B 21 4.880 -1.887 -6.265 1.00 0.00 N ATOM 763 CA VAL B 21 4.605 -3.352 -6.288 1.00 0.00 C ATOM 764 C VAL B 21 5.265 -4.033 -5.086 1.00 0.00 C ATOM 765 O VAL B 21 6.446 -3.880 -4.844 1.00 0.00 O ATOM 766 CB VAL B 21 5.225 -3.850 -7.594 1.00 0.00 C ATOM 767 CG1 VAL B 21 6.715 -3.509 -7.615 1.00 0.00 C ATOM 768 CG2 VAL B 21 5.048 -5.367 -7.694 1.00 0.00 C ATOM 0 H VAL B 21 5.863 -1.628 -6.349 1.00 0.00 H new ATOM 0 HA VAL B 21 3.539 -3.574 -6.232 1.00 0.00 H new ATOM 0 HB VAL B 21 4.731 -3.368 -8.438 1.00 0.00 H new ATOM 0 HG11 VAL B 21 7.156 -3.864 -8.546 1.00 0.00 H new ATOM 0 HG12 VAL B 21 6.842 -2.429 -7.542 1.00 0.00 H new ATOM 0 HG13 VAL B 21 7.210 -3.990 -6.772 1.00 0.00 H new ATOM 0 HG21 VAL B 21 5.489 -5.724 -8.624 1.00 0.00 H new ATOM 0 HG22 VAL B 21 5.543 -5.847 -6.850 1.00 0.00 H new ATOM 0 HG23 VAL B 21 3.986 -5.611 -7.679 1.00 0.00 H new