USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 221 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 : B 34 THR OG1 : rot 180:sc= -0.0973 USER MOD Single : B 36 GLN : amide:sc= -1.35 K(o=-1.4,f=-11!) USER MOD Single : B 40 ASN : amide:sc= -0.796 K(o=-0.8,f=-2) USER MOD Single : B 49 GLN : amide:sc= -0.0595 X(o=-0.059,f=-0.059) USER MOD ----------------------------------------------------------------- ATOM 1106 N ASP B 33 7.009 2.059 10.123 1.00 0.00 N ATOM 1107 CA ASP B 33 6.104 1.774 8.999 1.00 0.00 C ATOM 1108 C ASP B 33 6.092 2.936 8.016 1.00 0.00 C ATOM 1109 O ASP B 33 6.672 3.985 8.290 1.00 0.00 O ATOM 1110 CB ASP B 33 4.691 1.536 9.527 1.00 0.00 C ATOM 1111 CG ASP B 33 4.668 0.376 10.512 1.00 0.00 C ATOM 1112 OD1 ASP B 33 4.292 0.574 11.665 1.00 0.00 O ATOM 1113 OD2 ASP B 33 5.080 -0.827 10.020 1.00 0.00 O ATOM 0 HA ASP B 33 6.458 0.882 8.482 1.00 0.00 H new ATOM 0 HB2 ASP B 33 4.323 2.439 10.014 1.00 0.00 H new ATOM 0 HB3 ASP B 33 4.018 1.326 8.696 1.00 0.00 H new ATOM 1121 N THR B 34 5.436 2.742 6.869 1.00 0.00 N ATOM 1122 CA THR B 34 5.339 3.764 5.844 1.00 0.00 C ATOM 1123 C THR B 34 4.104 3.487 4.992 1.00 0.00 C ATOM 1124 O THR B 34 3.434 2.475 5.183 1.00 0.00 O ATOM 1125 CB THR B 34 6.634 3.770 5.016 1.00 0.00 C ATOM 1126 OG1 THR B 34 6.543 4.768 4.025 1.00 0.00 O ATOM 1127 CG2 THR B 34 6.902 2.433 4.317 1.00 0.00 C ATOM 0 H THR B 34 4.961 1.871 6.633 1.00 0.00 H new ATOM 0 HA THR B 34 5.227 4.755 6.283 1.00 0.00 H new ATOM 0 HB THR B 34 7.453 3.958 5.710 1.00 0.00 H new ATOM 0 HG1 THR B 34 7.367 4.778 3.494 1.00 0.00 H new ATOM 0 HG21 THR B 34 7.830 2.499 3.748 1.00 0.00 H new ATOM 0 HG22 THR B 34 6.989 1.643 5.063 1.00 0.00 H new ATOM 0 HG23 THR B 34 6.078 2.204 3.641 1.00 0.00 H new ATOM 1135 N ARG B 35 3.787 4.401 4.071 1.00 0.00 N ATOM 1136 CA ARG B 35 2.579 4.320 3.272 1.00 0.00 C ATOM 1137 C ARG B 35 2.508 2.982 2.550 1.00 0.00 C ATOM 1138 O ARG B 35 1.461 2.339 2.553 1.00 0.00 O ATOM 1139 CB ARG B 35 2.575 5.467 2.257 1.00 0.00 C ATOM 1140 CG ARG B 35 2.549 6.830 2.954 1.00 0.00 C ATOM 1141 CD ARG B 35 2.422 7.980 1.939 1.00 0.00 C ATOM 1142 NE ARG B 35 3.585 8.124 1.085 1.00 0.00 N ATOM 1143 CZ ARG B 35 3.728 7.541 -0.115 1.00 0.00 C ATOM 1144 NH1 ARG B 35 2.819 6.692 -0.637 1.00 0.00 N ATOM 1145 NH2 ARG B 35 4.834 7.813 -0.809 1.00 0.00 N ATOM 0 H ARG B 35 4.366 5.215 3.864 1.00 0.00 H new ATOM 0 HA ARG B 35 1.709 4.403 3.923 1.00 0.00 H new ATOM 0 HB2 ARG B 35 3.459 5.397 1.624 1.00 0.00 H new ATOM 0 HB3 ARG B 35 1.707 5.374 1.604 1.00 0.00 H new ATOM 0 HG2 ARG B 35 1.714 6.866 3.653 1.00 0.00 H new ATOM 0 HG3 ARG B 35 3.460 6.958 3.539 1.00 0.00 H new ATOM 0 HD2 ARG B 35 1.543 7.811 1.318 1.00 0.00 H new ATOM 0 HD3 ARG B 35 2.258 8.914 2.477 1.00 0.00 H new ATOM 0 HE ARG B 35 4.349 8.710 1.421 1.00 0.00 H new ATOM 0 HH11 ARG B 35 1.973 6.466 -0.114 1.00 0.00 H new ATOM 0 HH12 ARG B 35 2.978 6.276 -1.555 1.00 0.00 H new ATOM 0 HH21 ARG B 35 5.535 8.445 -0.423 1.00 0.00 H new ATOM 0 HH22 ARG B 35 4.978 7.389 -1.725 1.00 0.00 H new ATOM 1159 N GLN B 36 3.609 2.557 1.926 1.00 0.00 N ATOM 1160 CA GLN B 36 3.616 1.294 1.212 1.00 0.00 C ATOM 1161 C GLN B 36 3.294 0.178 2.195 1.00 0.00 C ATOM 1162 O GLN B 36 2.232 -0.434 2.103 1.00 0.00 O ATOM 1163 CB GLN B 36 4.984 1.065 0.565 1.00 0.00 C ATOM 1164 CG GLN B 36 5.165 1.853 -0.736 1.00 0.00 C ATOM 1165 CD GLN B 36 4.993 3.352 -0.536 1.00 0.00 C ATOM 1166 OE1 GLN B 36 4.138 3.970 -1.166 1.00 0.00 O ATOM 1167 NE2 GLN B 36 5.806 3.936 0.347 1.00 0.00 N ATOM 0 H GLN B 36 4.492 3.066 1.904 1.00 0.00 H new ATOM 0 HA GLN B 36 2.867 1.308 0.421 1.00 0.00 H new ATOM 0 HB2 GLN B 36 5.766 1.350 1.269 1.00 0.00 H new ATOM 0 HB3 GLN B 36 5.111 0.002 0.361 1.00 0.00 H new ATOM 0 HG2 GLN B 36 6.157 1.655 -1.142 1.00 0.00 H new ATOM 0 HG3 GLN B 36 4.443 1.502 -1.473 1.00 0.00 H new ATOM 0 HE21 GLN B 36 6.501 3.380 0.846 1.00 0.00 H new ATOM 0 HE22 GLN B 36 5.733 4.938 0.523 1.00 0.00 H new ATOM 1176 N ALA B 37 4.201 -0.080 3.143 1.00 0.00 N ATOM 1177 CA ALA B 37 3.970 -1.060 4.185 1.00 0.00 C ATOM 1178 C ALA B 37 2.646 -0.770 4.879 1.00 0.00 C ATOM 1179 O ALA B 37 2.026 -1.670 5.442 1.00 0.00 O ATOM 1180 CB ALA B 37 5.112 -0.993 5.195 1.00 0.00 C ATOM 0 H ALA B 37 5.106 0.386 3.201 1.00 0.00 H new ATOM 0 HA ALA B 37 3.928 -2.058 3.748 1.00 0.00 H new ATOM 0 HB1 ALA B 37 4.945 -1.728 5.982 1.00 0.00 H new ATOM 0 HB2 ALA B 37 6.055 -1.208 4.693 1.00 0.00 H new ATOM 0 HB3 ALA B 37 5.153 0.005 5.632 1.00 0.00 H new ATOM 1186 N ARG B 38 2.216 0.493 4.835 1.00 0.00 N ATOM 1187 CA ARG B 38 1.001 0.916 5.502 1.00 0.00 C ATOM 1188 C ARG B 38 -0.210 0.445 4.703 1.00 0.00 C ATOM 1189 O ARG B 38 -1.084 -0.227 5.245 1.00 0.00 O ATOM 1190 CB ARG B 38 1.023 2.441 5.625 1.00 0.00 C ATOM 1191 CG ARG B 38 -0.247 3.046 6.231 1.00 0.00 C ATOM 1192 CD ARG B 38 -0.609 2.435 7.584 1.00 0.00 C ATOM 1193 NE ARG B 38 -1.546 3.295 8.307 1.00 0.00 N ATOM 1194 CZ ARG B 38 -2.047 2.979 9.509 1.00 0.00 C ATOM 1195 NH1 ARG B 38 -1.693 1.831 10.104 1.00 0.00 N ATOM 1196 NH2 ARG B 38 -2.902 3.812 10.117 1.00 0.00 N ATOM 0 H ARG B 38 2.702 1.240 4.338 1.00 0.00 H new ATOM 0 HA ARG B 38 0.936 0.479 6.499 1.00 0.00 H new ATOM 0 HB2 ARG B 38 1.877 2.732 6.237 1.00 0.00 H new ATOM 0 HB3 ARG B 38 1.179 2.871 4.636 1.00 0.00 H new ATOM 0 HG2 ARG B 38 -0.111 4.121 6.348 1.00 0.00 H new ATOM 0 HG3 ARG B 38 -1.077 2.903 5.539 1.00 0.00 H new ATOM 0 HD2 ARG B 38 -1.052 1.450 7.437 1.00 0.00 H new ATOM 0 HD3 ARG B 38 0.294 2.293 8.178 1.00 0.00 H new ATOM 0 HE ARG B 38 -1.831 4.175 7.877 1.00 0.00 H new ATOM 0 HH11 ARG B 38 -1.041 1.197 9.642 1.00 0.00 H new ATOM 0 HH12 ARG B 38 -2.075 1.592 11.019 1.00 0.00 H new ATOM 0 HH21 ARG B 38 -3.171 4.686 9.665 1.00 0.00 H new ATOM 0 HH22 ARG B 38 -3.284 3.572 11.032 1.00 0.00 H new ATOM 1210 N ARG B 39 -0.263 0.803 3.415 1.00 0.00 N ATOM 1211 CA ARG B 39 -1.383 0.446 2.557 1.00 0.00 C ATOM 1212 C ARG B 39 -1.444 -1.070 2.420 1.00 0.00 C ATOM 1213 O ARG B 39 -2.518 -1.664 2.461 1.00 0.00 O ATOM 1214 CB ARG B 39 -1.217 1.100 1.188 1.00 0.00 C ATOM 1215 CG ARG B 39 -1.179 2.632 1.289 1.00 0.00 C ATOM 1216 CD ARG B 39 -1.228 3.276 -0.097 1.00 0.00 C ATOM 1217 NE ARG B 39 -0.128 2.820 -0.951 1.00 0.00 N ATOM 1218 CZ ARG B 39 1.141 3.243 -0.841 1.00 0.00 C ATOM 1219 NH1 ARG B 39 1.490 4.119 0.111 1.00 0.00 N ATOM 1220 NH2 ARG B 39 2.068 2.785 -1.693 1.00 0.00 N ATOM 0 H ARG B 39 0.465 1.343 2.948 1.00 0.00 H new ATOM 0 HA ARG B 39 -2.314 0.803 2.998 1.00 0.00 H new ATOM 0 HB2 ARG B 39 -0.298 0.743 0.724 1.00 0.00 H new ATOM 0 HB3 ARG B 39 -2.039 0.799 0.539 1.00 0.00 H new ATOM 0 HG2 ARG B 39 -2.022 2.981 1.886 1.00 0.00 H new ATOM 0 HG3 ARG B 39 -0.271 2.943 1.806 1.00 0.00 H new ATOM 0 HD2 ARG B 39 -2.179 3.040 -0.574 1.00 0.00 H new ATOM 0 HD3 ARG B 39 -1.183 4.360 0.005 1.00 0.00 H new ATOM 0 HE ARG B 39 -0.341 2.136 -1.677 1.00 0.00 H new ATOM 0 HH11 ARG B 39 0.788 4.471 0.762 1.00 0.00 H new ATOM 0 HH12 ARG B 39 2.458 4.433 0.185 1.00 0.00 H new ATOM 0 HH21 ARG B 39 1.808 2.119 -2.420 1.00 0.00 H new ATOM 0 HH22 ARG B 39 3.034 3.103 -1.615 1.00 0.00 H new ATOM 1234 N ASN B 40 -0.284 -1.710 2.276 1.00 0.00 N ATOM 1235 CA ASN B 40 -0.220 -3.159 2.252 1.00 0.00 C ATOM 1236 C ASN B 40 -0.884 -3.712 3.505 1.00 0.00 C ATOM 1237 O ASN B 40 -1.490 -4.780 3.473 1.00 0.00 O ATOM 1238 CB ASN B 40 1.243 -3.574 2.180 1.00 0.00 C ATOM 1239 CG ASN B 40 1.903 -3.003 0.933 1.00 0.00 C ATOM 1240 OD1 ASN B 40 1.220 -2.596 -0.005 1.00 0.00 O ATOM 1241 ND2 ASN B 40 3.237 -2.963 0.926 1.00 0.00 N ATOM 0 H ASN B 40 0.618 -1.244 2.175 1.00 0.00 H new ATOM 0 HA ASN B 40 -0.746 -3.556 1.384 1.00 0.00 H new ATOM 0 HB2 ASN B 40 1.769 -3.225 3.068 1.00 0.00 H new ATOM 0 HB3 ASN B 40 1.318 -4.661 2.172 1.00 0.00 H new ATOM 0 HD21 ASN B 40 3.732 -2.583 0.119 1.00 0.00 H new ATOM 0 HD22 ASN B 40 3.762 -3.312 1.728 1.00 0.00 H new ATOM 1248 N ARG B 41 -0.789 -2.958 4.602 1.00 0.00 N ATOM 1249 CA ARG B 41 -1.421 -3.329 5.852 1.00 0.00 C ATOM 1250 C ARG B 41 -2.934 -3.292 5.673 1.00 0.00 C ATOM 1251 O ARG B 41 -3.632 -4.205 6.109 1.00 0.00 O ATOM 1252 CB ARG B 41 -0.989 -2.355 6.953 1.00 0.00 C ATOM 1253 CG ARG B 41 0.529 -2.374 7.169 1.00 0.00 C ATOM 1254 CD ARG B 41 0.929 -1.493 8.353 1.00 0.00 C ATOM 1255 NE ARG B 41 0.482 -2.068 9.621 1.00 0.00 N ATOM 1256 CZ ARG B 41 0.589 -1.431 10.796 1.00 0.00 C ATOM 1257 NH1 ARG B 41 1.112 -0.198 10.852 1.00 0.00 N ATOM 1258 NH2 ARG B 41 0.171 -2.030 11.920 1.00 0.00 N ATOM 0 H ARG B 41 -0.273 -2.079 4.641 1.00 0.00 H new ATOM 0 HA ARG B 41 -1.119 -4.336 6.140 1.00 0.00 H new ATOM 0 HB2 ARG B 41 -1.306 -1.346 6.690 1.00 0.00 H new ATOM 0 HB3 ARG B 41 -1.492 -2.614 7.885 1.00 0.00 H new ATOM 0 HG2 ARG B 41 0.861 -3.397 7.345 1.00 0.00 H new ATOM 0 HG3 ARG B 41 1.032 -2.026 6.267 1.00 0.00 H new ATOM 0 HD2 ARG B 41 2.012 -1.372 8.369 1.00 0.00 H new ATOM 0 HD3 ARG B 41 0.499 -0.499 8.231 1.00 0.00 H new ATOM 0 HE ARG B 41 0.068 -3.000 9.611 1.00 0.00 H new ATOM 0 HH11 ARG B 41 1.431 0.260 9.998 1.00 0.00 H new ATOM 0 HH12 ARG B 41 1.191 0.282 11.748 1.00 0.00 H new ATOM 0 HH21 ARG B 41 -0.227 -2.968 11.880 1.00 0.00 H new ATOM 0 HH22 ARG B 41 0.251 -1.548 12.815 1.00 0.00 H new ATOM 1272 N ARG B 42 -3.443 -2.233 5.033 1.00 0.00 N ATOM 1273 CA ARG B 42 -4.872 -2.070 4.823 1.00 0.00 C ATOM 1274 C ARG B 42 -5.382 -3.140 3.866 1.00 0.00 C ATOM 1275 O ARG B 42 -6.487 -3.646 4.048 1.00 0.00 O ATOM 1276 CB ARG B 42 -5.172 -0.687 4.227 1.00 0.00 C ATOM 1277 CG ARG B 42 -5.201 0.457 5.244 1.00 0.00 C ATOM 1278 CD ARG B 42 -3.857 0.724 5.924 1.00 0.00 C ATOM 1279 NE ARG B 42 -3.882 1.988 6.660 1.00 0.00 N ATOM 1280 CZ ARG B 42 -3.815 3.209 6.105 1.00 0.00 C ATOM 1281 NH1 ARG B 42 -3.705 3.361 4.777 1.00 0.00 N ATOM 1282 NH2 ARG B 42 -3.861 4.291 6.894 1.00 0.00 N ATOM 0 H ARG B 42 -2.876 -1.476 4.652 1.00 0.00 H new ATOM 0 HA ARG B 42 -5.373 -2.165 5.787 1.00 0.00 H new ATOM 0 HB2 ARG B 42 -4.421 -0.462 3.470 1.00 0.00 H new ATOM 0 HB3 ARG B 42 -6.135 -0.727 3.718 1.00 0.00 H new ATOM 0 HG2 ARG B 42 -5.529 1.367 4.741 1.00 0.00 H new ATOM 0 HG3 ARG B 42 -5.944 0.230 6.009 1.00 0.00 H new ATOM 0 HD2 ARG B 42 -3.622 -0.093 6.606 1.00 0.00 H new ATOM 0 HD3 ARG B 42 -3.066 0.751 5.175 1.00 0.00 H new ATOM 0 HE ARG B 42 -3.956 1.938 7.676 1.00 0.00 H new ATOM 0 HH11 ARG B 42 -3.671 2.541 4.171 1.00 0.00 H new ATOM 0 HH12 ARG B 42 -3.655 4.296 4.373 1.00 0.00 H new ATOM 0 HH21 ARG B 42 -3.946 4.182 7.905 1.00 0.00 H new ATOM 0 HH22 ARG B 42 -3.811 5.224 6.484 1.00 0.00 H new ATOM 1296 N ARG B 43 -4.592 -3.456 2.836 1.00 0.00 N ATOM 1297 CA ARG B 43 -5.003 -4.373 1.788 1.00 0.00 C ATOM 1298 C ARG B 43 -5.469 -5.687 2.402 1.00 0.00 C ATOM 1299 O ARG B 43 -6.518 -6.208 2.030 1.00 0.00 O ATOM 1300 CB ARG B 43 -3.815 -4.601 0.849 1.00 0.00 C ATOM 1301 CG ARG B 43 -4.192 -5.447 -0.374 1.00 0.00 C ATOM 1302 CD ARG B 43 -3.019 -5.572 -1.350 1.00 0.00 C ATOM 1303 NE ARG B 43 -1.862 -6.226 -0.731 1.00 0.00 N ATOM 1304 CZ ARG B 43 -1.771 -7.545 -0.500 1.00 0.00 C ATOM 1305 NH1 ARG B 43 -2.765 -8.373 -0.850 1.00 0.00 N ATOM 1306 NH2 ARG B 43 -0.673 -8.042 0.087 1.00 0.00 N ATOM 0 H ARG B 43 -3.652 -3.080 2.712 1.00 0.00 H new ATOM 0 HA ARG B 43 -5.835 -3.953 1.223 1.00 0.00 H new ATOM 0 HB2 ARG B 43 -3.428 -3.638 0.516 1.00 0.00 H new ATOM 0 HB3 ARG B 43 -3.012 -5.095 1.396 1.00 0.00 H new ATOM 0 HG2 ARG B 43 -4.504 -6.440 -0.049 1.00 0.00 H new ATOM 0 HG3 ARG B 43 -5.044 -4.995 -0.882 1.00 0.00 H new ATOM 0 HD2 ARG B 43 -3.333 -6.141 -2.225 1.00 0.00 H new ATOM 0 HD3 ARG B 43 -2.731 -4.581 -1.701 1.00 0.00 H new ATOM 0 HE ARG B 43 -1.074 -5.639 -0.458 1.00 0.00 H new ATOM 0 HH11 ARG B 43 -3.603 -8.003 -1.298 1.00 0.00 H new ATOM 0 HH12 ARG B 43 -2.683 -9.373 -0.669 1.00 0.00 H new ATOM 0 HH21 ARG B 43 0.088 -7.419 0.356 1.00 0.00 H new ATOM 0 HH22 ARG B 43 -0.599 -9.044 0.265 1.00 0.00 H new ATOM 1320 N ARG B 44 -4.690 -6.222 3.342 1.00 0.00 N ATOM 1321 CA ARG B 44 -4.987 -7.508 3.940 1.00 0.00 C ATOM 1322 C ARG B 44 -6.159 -7.378 4.907 1.00 0.00 C ATOM 1323 O ARG B 44 -6.960 -8.302 5.025 1.00 0.00 O ATOM 1324 CB ARG B 44 -3.744 -8.017 4.675 1.00 0.00 C ATOM 1325 CG ARG B 44 -2.604 -8.341 3.702 1.00 0.00 C ATOM 1326 CD ARG B 44 -1.370 -8.861 4.440 1.00 0.00 C ATOM 1327 NE ARG B 44 -0.752 -7.818 5.269 1.00 0.00 N ATOM 1328 CZ ARG B 44 -0.951 -7.627 6.585 1.00 0.00 C ATOM 1329 NH1 ARG B 44 -1.838 -8.360 7.275 1.00 0.00 N ATOM 1330 NH2 ARG B 44 -0.253 -6.676 7.220 1.00 0.00 N ATOM 0 H ARG B 44 -3.846 -5.776 3.702 1.00 0.00 H new ATOM 0 HA ARG B 44 -5.263 -8.219 3.161 1.00 0.00 H new ATOM 0 HB2 ARG B 44 -3.410 -7.265 5.390 1.00 0.00 H new ATOM 0 HB3 ARG B 44 -3.999 -8.909 5.247 1.00 0.00 H new ATOM 0 HG2 ARG B 44 -2.940 -9.087 2.982 1.00 0.00 H new ATOM 0 HG3 ARG B 44 -2.341 -7.447 3.136 1.00 0.00 H new ATOM 0 HD2 ARG B 44 -1.651 -9.706 5.068 1.00 0.00 H new ATOM 0 HD3 ARG B 44 -0.642 -9.230 3.717 1.00 0.00 H new ATOM 0 HE ARG B 44 -0.110 -7.177 4.802 1.00 0.00 H new ATOM 0 HH11 ARG B 44 -2.381 -9.082 6.802 1.00 0.00 H new ATOM 0 HH12 ARG B 44 -1.970 -8.195 8.273 1.00 0.00 H new ATOM 0 HH21 ARG B 44 0.419 -6.107 6.705 1.00 0.00 H new ATOM 0 HH22 ARG B 44 -0.394 -6.520 8.218 1.00 0.00 H new ATOM 1344 N TRP B 45 -6.277 -6.236 5.591 1.00 0.00 N ATOM 1345 CA TRP B 45 -7.363 -6.021 6.529 1.00 0.00 C ATOM 1346 C TRP B 45 -8.683 -6.130 5.780 1.00 0.00 C ATOM 1347 O TRP B 45 -9.633 -6.739 6.266 1.00 0.00 O ATOM 1348 CB TRP B 45 -7.217 -4.635 7.160 1.00 0.00 C ATOM 1349 CG TRP B 45 -8.023 -4.384 8.399 1.00 0.00 C ATOM 1350 CD1 TRP B 45 -7.530 -4.365 9.656 1.00 0.00 C ATOM 1351 CD2 TRP B 45 -9.443 -4.070 8.532 1.00 0.00 C ATOM 1352 NE1 TRP B 45 -8.539 -4.091 10.556 1.00 0.00 N ATOM 1353 CE2 TRP B 45 -9.742 -3.884 9.909 1.00 0.00 C ATOM 1354 CE3 TRP B 45 -10.509 -3.914 7.628 1.00 0.00 C ATOM 1355 CZ2 TRP B 45 -11.025 -3.562 10.364 1.00 0.00 C ATOM 1356 CZ3 TRP B 45 -11.799 -3.593 8.072 1.00 0.00 C ATOM 1357 CH2 TRP B 45 -12.060 -3.411 9.436 1.00 0.00 C ATOM 0 H TRP B 45 -5.630 -5.452 5.507 1.00 0.00 H new ATOM 0 HA TRP B 45 -7.337 -6.769 7.321 1.00 0.00 H new ATOM 0 HB2 TRP B 45 -6.165 -4.476 7.397 1.00 0.00 H new ATOM 0 HB3 TRP B 45 -7.492 -3.889 6.415 1.00 0.00 H new ATOM 0 HD1 TRP B 45 -6.497 -4.539 9.918 1.00 0.00 H new ATOM 0 HE1 TRP B 45 -8.413 -4.047 11.567 1.00 0.00 H new ATOM 0 HE3 TRP B 45 -10.330 -4.044 6.571 1.00 0.00 H new ATOM 0 HZ2 TRP B 45 -11.214 -3.432 11.419 1.00 0.00 H new ATOM 0 HZ3 TRP B 45 -12.600 -3.485 7.355 1.00 0.00 H new ATOM 0 HH2 TRP B 45 -13.055 -3.155 9.769 1.00 0.00 H new ATOM 1368 N ARG B 46 -8.723 -5.539 4.583 1.00 0.00 N ATOM 1369 CA ARG B 46 -9.893 -5.555 3.728 1.00 0.00 C ATOM 1370 C ARG B 46 -10.315 -6.994 3.474 1.00 0.00 C ATOM 1371 O ARG B 46 -11.336 -7.453 3.981 1.00 0.00 O ATOM 1372 CB ARG B 46 -9.538 -4.869 2.407 1.00 0.00 C ATOM 1373 CG ARG B 46 -10.748 -4.556 1.514 1.00 0.00 C ATOM 1374 CD ARG B 46 -11.460 -3.247 1.867 1.00 0.00 C ATOM 1375 NE ARG B 46 -10.573 -2.099 1.681 1.00 0.00 N ATOM 1376 CZ ARG B 46 -10.981 -0.827 1.794 1.00 0.00 C ATOM 1377 NH1 ARG B 46 -12.266 -0.555 2.058 1.00 0.00 N ATOM 1378 NH2 ARG B 46 -10.099 0.171 1.649 1.00 0.00 N ATOM 0 H ARG B 46 -7.932 -5.033 4.184 1.00 0.00 H new ATOM 0 HA ARG B 46 -10.719 -5.027 4.205 1.00 0.00 H new ATOM 0 HB2 ARG B 46 -9.011 -3.940 2.623 1.00 0.00 H new ATOM 0 HB3 ARG B 46 -8.848 -5.506 1.854 1.00 0.00 H new ATOM 0 HG2 ARG B 46 -10.418 -4.510 0.476 1.00 0.00 H new ATOM 0 HG3 ARG B 46 -11.462 -5.377 1.586 1.00 0.00 H new ATOM 0 HD2 ARG B 46 -12.346 -3.131 1.242 1.00 0.00 H new ATOM 0 HD3 ARG B 46 -11.802 -3.283 2.901 1.00 0.00 H new ATOM 0 HE ARG B 46 -9.594 -2.275 1.454 1.00 0.00 H new ATOM 0 HH11 ARG B 46 -12.935 -1.316 2.173 1.00 0.00 H new ATOM 0 HH12 ARG B 46 -12.575 0.413 2.144 1.00 0.00 H new ATOM 0 HH21 ARG B 46 -9.120 -0.038 1.453 1.00 0.00 H new ATOM 0 HH22 ARG B 46 -10.406 1.140 1.734 1.00 0.00 H new ATOM 1392 N GLU B 47 -9.512 -7.693 2.670 1.00 0.00 N ATOM 1393 CA GLU B 47 -9.780 -9.064 2.287 1.00 0.00 C ATOM 1394 C GLU B 47 -9.979 -9.907 3.538 1.00 0.00 C ATOM 1395 O GLU B 47 -10.897 -10.721 3.606 1.00 0.00 O ATOM 1396 CB GLU B 47 -8.598 -9.575 1.463 1.00 0.00 C ATOM 1397 CG GLU B 47 -8.801 -11.020 1.009 1.00 0.00 C ATOM 1398 CD GLU B 47 -8.802 -11.990 2.183 1.00 0.00 C ATOM 1399 OE1 GLU B 47 -9.766 -12.735 2.344 1.00 0.00 O ATOM 1400 OE2 GLU B 47 -7.698 -11.961 2.983 1.00 0.00 O ATOM 0 H GLU B 47 -8.654 -7.314 2.268 1.00 0.00 H new ATOM 0 HA GLU B 47 -10.687 -9.128 1.686 1.00 0.00 H new ATOM 0 HB2 GLU B 47 -8.461 -8.936 0.590 1.00 0.00 H new ATOM 0 HB3 GLU B 47 -7.686 -9.506 2.055 1.00 0.00 H new ATOM 0 HG2 GLU B 47 -9.745 -11.102 0.470 1.00 0.00 H new ATOM 0 HG3 GLU B 47 -8.010 -11.296 0.311 1.00 0.00 H new ATOM 1408 N ARG B 48 -9.121 -9.685 4.536 1.00 0.00 N ATOM 1409 CA ARG B 48 -9.158 -10.410 5.792 1.00 0.00 C ATOM 1410 C ARG B 48 -10.555 -10.346 6.395 1.00 0.00 C ATOM 1411 O ARG B 48 -11.279 -11.338 6.395 1.00 0.00 O ATOM 1412 CB ARG B 48 -8.154 -9.787 6.766 1.00 0.00 C ATOM 1413 CG ARG B 48 -6.684 -9.856 6.324 1.00 0.00 C ATOM 1414 CD ARG B 48 -6.036 -11.235 6.477 1.00 0.00 C ATOM 1415 NE ARG B 48 -5.971 -11.646 7.885 1.00 0.00 N ATOM 1416 CZ ARG B 48 -6.810 -12.488 8.514 1.00 0.00 C ATOM 1417 NH1 ARG B 48 -7.860 -13.039 7.887 1.00 0.00 N ATOM 1418 NH2 ARG B 48 -6.596 -12.777 9.805 1.00 0.00 N ATOM 0 H ARG B 48 -8.377 -8.989 4.487 1.00 0.00 H new ATOM 0 HA ARG B 48 -8.898 -11.453 5.609 1.00 0.00 H new ATOM 0 HB2 ARG B 48 -8.422 -8.742 6.919 1.00 0.00 H new ATOM 0 HB3 ARG B 48 -8.250 -10.286 7.730 1.00 0.00 H new ATOM 0 HG2 ARG B 48 -6.618 -9.552 5.279 1.00 0.00 H new ATOM 0 HG3 ARG B 48 -6.110 -9.133 6.903 1.00 0.00 H new ATOM 0 HD2 ARG B 48 -6.605 -11.971 5.908 1.00 0.00 H new ATOM 0 HD3 ARG B 48 -5.031 -11.214 6.056 1.00 0.00 H new ATOM 0 HE ARG B 48 -5.213 -11.253 8.443 1.00 0.00 H new ATOM 0 HH11 ARG B 48 -8.039 -12.823 6.906 1.00 0.00 H new ATOM 0 HH12 ARG B 48 -8.479 -13.674 8.391 1.00 0.00 H new ATOM 0 HH21 ARG B 48 -5.806 -12.360 10.297 1.00 0.00 H new ATOM 0 HH22 ARG B 48 -7.224 -13.414 10.296 1.00 0.00 H new ATOM 1432 N GLN B 49 -10.921 -9.183 6.937 1.00 0.00 N ATOM 1433 CA GLN B 49 -12.181 -9.020 7.635 1.00 0.00 C ATOM 1434 C GLN B 49 -13.335 -9.367 6.704 1.00 0.00 C ATOM 1435 O GLN B 49 -14.353 -9.893 7.148 1.00 0.00 O ATOM 1436 CB GLN B 49 -12.316 -7.573 8.113 1.00 0.00 C ATOM 1437 CG GLN B 49 -11.246 -7.170 9.132 1.00 0.00 C ATOM 1438 CD GLN B 49 -11.370 -7.944 10.438 1.00 0.00 C ATOM 1439 OE1 GLN B 49 -10.460 -8.682 10.810 1.00 0.00 O ATOM 1440 NE2 GLN B 49 -12.495 -7.772 11.135 1.00 0.00 N ATOM 0 H GLN B 49 -10.351 -8.338 6.901 1.00 0.00 H new ATOM 0 HA GLN B 49 -12.207 -9.688 8.496 1.00 0.00 H new ATOM 0 HB2 GLN B 49 -12.258 -6.906 7.253 1.00 0.00 H new ATOM 0 HB3 GLN B 49 -13.302 -7.435 8.557 1.00 0.00 H new ATOM 0 HG2 GLN B 49 -10.258 -7.340 8.704 1.00 0.00 H new ATOM 0 HG3 GLN B 49 -11.326 -6.102 9.336 1.00 0.00 H new ATOM 0 HE21 GLN B 49 -13.222 -7.148 10.784 1.00 0.00 H new ATOM 0 HE22 GLN B 49 -12.628 -8.264 12.018 1.00 0.00 H new ATOM 1449 N ARG B 50 -13.177 -9.074 5.412 1.00 0.00 N ATOM 1450 CA ARG B 50 -14.233 -9.304 4.447 1.00 0.00 C ATOM 1451 C ARG B 50 -14.607 -10.781 4.456 1.00 0.00 C ATOM 1452 O ARG B 50 -15.787 -11.121 4.499 1.00 0.00 O ATOM 1453 CB ARG B 50 -13.739 -8.870 3.065 1.00 0.00 C ATOM 1454 CG ARG B 50 -14.857 -8.900 2.016 1.00 0.00 C ATOM 1455 CD ARG B 50 -14.346 -8.434 0.652 1.00 0.00 C ATOM 1456 NE ARG B 50 -13.954 -7.024 0.676 1.00 0.00 N ATOM 1457 CZ ARG B 50 -13.523 -6.371 -0.413 1.00 0.00 C ATOM 1458 NH1 ARG B 50 -13.439 -7.010 -1.588 1.00 0.00 N ATOM 1459 NH2 ARG B 50 -13.177 -5.079 -0.326 1.00 0.00 N ATOM 0 H ARG B 50 -12.324 -8.677 5.018 1.00 0.00 H new ATOM 0 HA ARG B 50 -15.120 -8.724 4.701 1.00 0.00 H new ATOM 0 HB2 ARG B 50 -13.328 -7.862 3.128 1.00 0.00 H new ATOM 0 HB3 ARG B 50 -12.928 -9.526 2.748 1.00 0.00 H new ATOM 0 HG2 ARG B 50 -15.254 -9.912 1.933 1.00 0.00 H new ATOM 0 HG3 ARG B 50 -15.679 -8.260 2.338 1.00 0.00 H new ATOM 0 HD2 ARG B 50 -13.493 -9.044 0.355 1.00 0.00 H new ATOM 0 HD3 ARG B 50 -15.122 -8.584 -0.098 1.00 0.00 H new ATOM 0 HE ARG B 50 -14.011 -6.516 1.559 1.00 0.00 H new ATOM 0 HH11 ARG B 50 -13.703 -7.993 -1.654 1.00 0.00 H new ATOM 0 HH12 ARG B 50 -13.111 -6.513 -2.416 1.00 0.00 H new ATOM 0 HH21 ARG B 50 -13.242 -4.593 0.568 1.00 0.00 H new ATOM 0 HH22 ARG B 50 -12.849 -4.582 -1.154 1.00 0.00 H new ATOM 1473 N ALA B 51 -13.602 -11.658 4.423 1.00 0.00 N ATOM 1474 CA ALA B 51 -13.840 -13.088 4.420 1.00 0.00 C ATOM 1475 C ALA B 51 -14.660 -13.470 5.645 1.00 0.00 C ATOM 1476 O ALA B 51 -15.707 -14.103 5.520 1.00 0.00 O ATOM 1477 CB ALA B 51 -12.501 -13.822 4.430 1.00 0.00 C ATOM 0 H ALA B 51 -12.617 -11.395 4.398 1.00 0.00 H new ATOM 0 HA ALA B 51 -14.394 -13.369 3.524 1.00 0.00 H new ATOM 0 HB1 ALA B 51 -12.676 -14.898 4.428 1.00 0.00 H new ATOM 0 HB2 ALA B 51 -11.928 -13.546 3.545 1.00 0.00 H new ATOM 0 HB3 ALA B 51 -11.942 -13.547 5.324 1.00 0.00 H new ATOM 1483 N ALA B 52 -14.183 -13.085 6.831 1.00 0.00 N ATOM 1484 CA ALA B 52 -14.861 -13.406 8.072 1.00 0.00 C ATOM 1485 C ALA B 52 -16.254 -12.790 8.071 1.00 0.00 C ATOM 1486 O ALA B 52 -17.241 -13.487 8.297 1.00 0.00 O ATOM 1487 CB ALA B 52 -14.045 -12.862 9.241 1.00 0.00 C ATOM 0 H ALA B 52 -13.324 -12.548 6.950 1.00 0.00 H new ATOM 0 HA ALA B 52 -14.958 -14.487 8.171 1.00 0.00 H new ATOM 0 HB1 ALA B 52 -14.549 -13.100 10.178 1.00 0.00 H new ATOM 0 HB2 ALA B 52 -13.054 -13.317 9.236 1.00 0.00 H new ATOM 0 HB3 ALA B 52 -13.948 -11.781 9.145 1.00 0.00 H new ATOM 1493 N ALA B 53 -16.330 -11.480 7.822 1.00 0.00 N ATOM 1494 CA ALA B 53 -17.591 -10.765 7.827 1.00 0.00 C ATOM 1495 C ALA B 53 -18.565 -11.427 6.861 1.00 0.00 C ATOM 1496 O ALA B 53 -19.701 -11.718 7.228 1.00 0.00 O ATOM 1497 CB ALA B 53 -17.344 -9.317 7.414 1.00 0.00 C ATOM 0 H ALA B 53 -15.520 -10.896 7.614 1.00 0.00 H new ATOM 0 HA ALA B 53 -18.023 -10.788 8.827 1.00 0.00 H new ATOM 0 HB1 ALA B 53 -18.288 -8.772 7.415 1.00 0.00 H new ATOM 0 HB2 ALA B 53 -16.655 -8.850 8.118 1.00 0.00 H new ATOM 0 HB3 ALA B 53 -16.912 -9.293 6.413 1.00 0.00 H new ATOM 1503 N ALA B 54 -18.116 -11.665 5.626 1.00 0.00 N ATOM 1504 CA ALA B 54 -18.948 -12.281 4.611 1.00 0.00 C ATOM 1505 C ALA B 54 -19.480 -13.612 5.124 1.00 0.00 C ATOM 1506 O ALA B 54 -20.688 -13.842 5.119 1.00 0.00 O ATOM 1507 CB ALA B 54 -18.118 -12.495 3.348 1.00 0.00 C ATOM 0 H ALA B 54 -17.173 -11.436 5.312 1.00 0.00 H new ATOM 0 HA ALA B 54 -19.793 -11.632 4.380 1.00 0.00 H new ATOM 0 HB1 ALA B 54 -18.737 -12.958 2.580 1.00 0.00 H new ATOM 0 HB2 ALA B 54 -17.750 -11.534 2.987 1.00 0.00 H new ATOM 0 HB3 ALA B 54 -17.273 -13.145 3.574 1.00 0.00 H new ATOM 1513 N ARG B 55 -18.577 -14.488 5.569 1.00 0.00 N ATOM 1514 CA ARG B 55 -18.959 -15.789 6.082 1.00 0.00 C ATOM 1515 C ARG B 55 -19.535 -15.621 7.482 1.00 0.00 C ATOM 1516 O ARG B 55 -18.926 -16.082 8.445 1.00 0.00 O ATOM 1517 CB ARG B 55 -17.736 -16.709 6.123 1.00 0.00 C ATOM 1518 CG ARG B 55 -17.189 -16.995 4.719 1.00 0.00 C ATOM 1519 CD ARG B 55 -15.986 -17.937 4.774 1.00 0.00 C ATOM 1520 NE ARG B 55 -16.360 -19.265 5.261 1.00 0.00 N ATOM 1521 CZ ARG B 55 -15.463 -20.238 5.475 1.00 0.00 C ATOM 1522 NH1 ARG B 55 -14.163 -20.014 5.243 1.00 0.00 N ATOM 1523 NH2 ARG B 55 -15.867 -21.436 5.921 1.00 0.00 N ATOM 1524 OXT ARG B 55 -20.722 -14.953 7.557 1.00 0.00 O ATOM 0 H ARG B 55 -17.573 -14.311 5.581 1.00 0.00 H new ATOM 0 HA ARG B 55 -19.711 -16.236 5.431 1.00 0.00 H new ATOM 0 HB2 ARG B 55 -16.956 -16.249 6.730 1.00 0.00 H new ATOM 0 HB3 ARG B 55 -18.004 -17.648 6.607 1.00 0.00 H new ATOM 0 HG2 ARG B 55 -17.973 -17.438 4.104 1.00 0.00 H new ATOM 0 HG3 ARG B 55 -16.899 -16.059 4.241 1.00 0.00 H new ATOM 0 HD2 ARG B 55 -15.547 -18.024 3.780 1.00 0.00 H new ATOM 0 HD3 ARG B 55 -15.221 -17.513 5.425 1.00 0.00 H new ATOM 0 HE ARG B 55 -17.344 -19.459 5.445 1.00 0.00 H new ATOM 0 HH11 ARG B 55 -13.855 -19.103 4.903 1.00 0.00 H new ATOM 0 HH12 ARG B 55 -13.481 -20.755 5.406 1.00 0.00 H new ATOM 0 HH21 ARG B 55 -16.857 -21.607 6.097 1.00 0.00 H new ATOM 0 HH22 ARG B 55 -15.184 -22.176 6.084 1.00 0.00 H new