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 USER MOD Single : B 36 GLN : amide:sc= -1.68 X(o=-1.7,f=-1.5) USER MOD Single : B 40 ASN : amide:sc= -0.224 K(o=-0.22,f=-2.1!) USER MOD Single : B 49 GLN : amide:sc= -0.0787 X(o=-0.079,f=-0.079) USER MOD ----------------------------------------------------------------- ATOM 1106 N ASP B 33 7.931 2.967 8.505 1.00 0.00 N ATOM 1107 CA ASP B 33 6.974 2.542 7.472 1.00 0.00 C ATOM 1108 C ASP B 33 7.094 3.429 6.241 1.00 0.00 C ATOM 1109 O ASP B 33 7.783 4.446 6.282 1.00 0.00 O ATOM 1110 CB ASP B 33 5.553 2.621 8.023 1.00 0.00 C ATOM 1111 CG ASP B 33 5.375 1.708 9.228 1.00 0.00 C ATOM 1112 OD1 ASP B 33 6.261 0.906 9.516 1.00 0.00 O ATOM 1113 OD2 ASP B 33 4.208 1.859 9.917 1.00 0.00 O ATOM 0 HA ASP B 33 7.199 1.514 7.189 1.00 0.00 H new ATOM 0 HB2 ASP B 33 5.327 3.649 8.307 1.00 0.00 H new ATOM 0 HB3 ASP B 33 4.843 2.342 7.245 1.00 0.00 H new ATOM 1121 N THR B 34 6.428 3.024 5.152 1.00 0.00 N ATOM 1122 CA THR B 34 6.423 3.737 3.885 1.00 0.00 C ATOM 1123 C THR B 34 5.028 3.660 3.278 1.00 0.00 C ATOM 1124 O THR B 34 4.157 2.969 3.803 1.00 0.00 O ATOM 1125 CB THR B 34 7.445 3.111 2.932 1.00 0.00 C ATOM 1126 OG1 THR B 34 7.116 1.754 2.737 1.00 0.00 O ATOM 1127 CG2 THR B 34 8.865 3.194 3.494 1.00 0.00 C ATOM 0 H THR B 34 5.868 2.172 5.135 1.00 0.00 H new ATOM 0 HA THR B 34 6.692 4.780 4.049 1.00 0.00 H new ATOM 0 HB THR B 34 7.414 3.662 1.992 1.00 0.00 H new ATOM 0 HG1 THR B 34 7.764 1.345 2.126 1.00 0.00 H new ATOM 0 HG21 THR B 34 9.562 2.740 2.790 1.00 0.00 H new ATOM 0 HG22 THR B 34 9.135 4.239 3.649 1.00 0.00 H new ATOM 0 HG23 THR B 34 8.912 2.663 4.445 1.00 0.00 H new ATOM 1135 N ARG B 35 4.816 4.378 2.173 1.00 0.00 N ATOM 1136 CA ARG B 35 3.531 4.412 1.503 1.00 0.00 C ATOM 1137 C ARG B 35 3.155 3.001 1.068 1.00 0.00 C ATOM 1138 O ARG B 35 2.040 2.550 1.318 1.00 0.00 O ATOM 1139 CB ARG B 35 3.637 5.354 0.298 1.00 0.00 C ATOM 1140 CG ARG B 35 2.324 5.617 -0.457 1.00 0.00 C ATOM 1141 CD ARG B 35 1.363 6.593 0.234 1.00 0.00 C ATOM 1142 NE ARG B 35 1.958 7.921 0.416 1.00 0.00 N ATOM 1143 CZ ARG B 35 2.113 8.831 -0.559 1.00 0.00 C ATOM 1144 NH1 ARG B 35 1.720 8.571 -1.813 1.00 0.00 N ATOM 1145 NH2 ARG B 35 2.670 10.016 -0.273 1.00 0.00 N ATOM 0 H ARG B 35 5.533 4.948 1.725 1.00 0.00 H new ATOM 0 HA ARG B 35 2.753 4.780 2.172 1.00 0.00 H new ATOM 0 HB2 ARG B 35 4.036 6.309 0.640 1.00 0.00 H new ATOM 0 HB3 ARG B 35 4.361 4.938 -0.403 1.00 0.00 H new ATOM 0 HG2 ARG B 35 2.563 6.006 -1.447 1.00 0.00 H new ATOM 0 HG3 ARG B 35 1.810 4.667 -0.603 1.00 0.00 H new ATOM 0 HD2 ARG B 35 0.452 6.683 -0.357 1.00 0.00 H new ATOM 0 HD3 ARG B 35 1.074 6.190 1.205 1.00 0.00 H new ATOM 0 HE ARG B 35 2.277 8.172 1.352 1.00 0.00 H new ATOM 0 HH11 ARG B 35 1.296 7.671 -2.038 1.00 0.00 H new ATOM 0 HH12 ARG B 35 1.845 9.273 -2.542 1.00 0.00 H new ATOM 0 HH21 ARG B 35 2.972 10.221 0.679 1.00 0.00 H new ATOM 0 HH22 ARG B 35 2.792 10.713 -1.008 1.00 0.00 H new ATOM 1159 N GLN B 36 4.087 2.310 0.406 1.00 0.00 N ATOM 1160 CA GLN B 36 3.837 0.983 -0.123 1.00 0.00 C ATOM 1161 C GLN B 36 3.383 0.064 1.004 1.00 0.00 C ATOM 1162 O GLN B 36 2.337 -0.572 0.887 1.00 0.00 O ATOM 1163 CB GLN B 36 5.112 0.434 -0.768 1.00 0.00 C ATOM 1164 CG GLN B 36 5.452 1.091 -2.110 1.00 0.00 C ATOM 1165 CD GLN B 36 5.782 2.571 -1.969 1.00 0.00 C ATOM 1166 OE1 GLN B 36 5.110 3.417 -2.556 1.00 0.00 O ATOM 1167 NE2 GLN B 36 6.820 2.882 -1.190 1.00 0.00 N ATOM 0 H GLN B 36 5.028 2.660 0.227 1.00 0.00 H new ATOM 0 HA GLN B 36 3.054 1.035 -0.879 1.00 0.00 H new ATOM 0 HB2 GLN B 36 5.947 0.576 -0.082 1.00 0.00 H new ATOM 0 HB3 GLN B 36 5.001 -0.640 -0.917 1.00 0.00 H new ATOM 0 HG2 GLN B 36 6.300 0.574 -2.559 1.00 0.00 H new ATOM 0 HG3 GLN B 36 4.610 0.973 -2.792 1.00 0.00 H new ATOM 0 HE21 GLN B 36 7.347 2.144 -0.724 1.00 0.00 H new ATOM 0 HE22 GLN B 36 7.086 3.858 -1.061 1.00 0.00 H new ATOM 1176 N ALA B 37 4.158 -0.002 2.092 1.00 0.00 N ATOM 1177 CA ALA B 37 3.790 -0.791 3.254 1.00 0.00 C ATOM 1178 C ALA B 37 2.381 -0.420 3.694 1.00 0.00 C ATOM 1179 O ALA B 37 1.569 -1.294 3.989 1.00 0.00 O ATOM 1180 CB ALA B 37 4.771 -0.517 4.390 1.00 0.00 C ATOM 0 H ALA B 37 5.048 0.488 2.184 1.00 0.00 H new ATOM 0 HA ALA B 37 3.822 -1.850 2.998 1.00 0.00 H new ATOM 0 HB1 ALA B 37 4.493 -1.110 5.261 1.00 0.00 H new ATOM 0 HB2 ALA B 37 5.779 -0.787 4.074 1.00 0.00 H new ATOM 0 HB3 ALA B 37 4.743 0.542 4.648 1.00 0.00 H new ATOM 1186 N ARG B 38 2.091 0.882 3.717 1.00 0.00 N ATOM 1187 CA ARG B 38 0.768 1.364 4.059 1.00 0.00 C ATOM 1188 C ARG B 38 -0.243 0.782 3.083 1.00 0.00 C ATOM 1189 O ARG B 38 -1.158 0.072 3.495 1.00 0.00 O ATOM 1190 CB ARG B 38 0.739 2.893 3.991 1.00 0.00 C ATOM 1191 CG ARG B 38 1.782 3.594 4.873 1.00 0.00 C ATOM 1192 CD ARG B 38 1.640 3.270 6.361 1.00 0.00 C ATOM 1193 NE ARG B 38 2.396 4.225 7.172 1.00 0.00 N ATOM 1194 CZ ARG B 38 2.342 4.252 8.511 1.00 0.00 C ATOM 1195 NH1 ARG B 38 1.570 3.379 9.171 1.00 0.00 N ATOM 1196 NH2 ARG B 38 3.061 5.155 9.191 1.00 0.00 N ATOM 0 H ARG B 38 2.763 1.618 3.501 1.00 0.00 H new ATOM 0 HA ARG B 38 0.516 1.052 5.073 1.00 0.00 H new ATOM 0 HB2 ARG B 38 0.892 3.200 2.956 1.00 0.00 H new ATOM 0 HB3 ARG B 38 -0.253 3.237 4.282 1.00 0.00 H new ATOM 0 HG2 ARG B 38 2.779 3.307 4.540 1.00 0.00 H new ATOM 0 HG3 ARG B 38 1.698 4.672 4.734 1.00 0.00 H new ATOM 0 HD2 ARG B 38 0.588 3.296 6.645 1.00 0.00 H new ATOM 0 HD3 ARG B 38 1.997 2.258 6.554 1.00 0.00 H new ATOM 0 HE ARG B 38 2.992 4.902 6.696 1.00 0.00 H new ATOM 0 HH11 ARG B 38 1.021 2.691 8.655 1.00 0.00 H new ATOM 0 HH12 ARG B 38 1.531 3.402 10.190 1.00 0.00 H new ATOM 0 HH21 ARG B 38 3.649 5.821 8.690 1.00 0.00 H new ATOM 0 HH22 ARG B 38 3.021 5.176 10.210 1.00 0.00 H new ATOM 1210 N ARG B 39 -0.078 1.089 1.793 1.00 0.00 N ATOM 1211 CA ARG B 39 -1.002 0.654 0.760 1.00 0.00 C ATOM 1212 C ARG B 39 -1.174 -0.857 0.828 1.00 0.00 C ATOM 1213 O ARG B 39 -2.276 -1.345 1.068 1.00 0.00 O ATOM 1214 CB ARG B 39 -0.466 1.052 -0.617 1.00 0.00 C ATOM 1215 CG ARG B 39 -0.143 2.544 -0.778 1.00 0.00 C ATOM 1216 CD ARG B 39 -1.299 3.482 -0.424 1.00 0.00 C ATOM 1217 NE ARG B 39 -2.544 3.083 -1.082 1.00 0.00 N ATOM 1218 CZ ARG B 39 -3.718 3.685 -0.848 1.00 0.00 C ATOM 1219 NH1 ARG B 39 -3.791 4.702 0.023 1.00 0.00 N ATOM 1220 NH2 ARG B 39 -4.821 3.271 -1.487 1.00 0.00 N ATOM 0 H ARG B 39 0.702 1.646 1.443 1.00 0.00 H new ATOM 0 HA ARG B 39 -1.968 1.133 0.919 1.00 0.00 H new ATOM 0 HB2 ARG B 39 0.437 0.476 -0.820 1.00 0.00 H new ATOM 0 HB3 ARG B 39 -1.200 0.771 -1.372 1.00 0.00 H new ATOM 0 HG2 ARG B 39 0.713 2.788 -0.149 1.00 0.00 H new ATOM 0 HG3 ARG B 39 0.157 2.729 -1.809 1.00 0.00 H new ATOM 0 HD2 ARG B 39 -1.445 3.488 0.656 1.00 0.00 H new ATOM 0 HD3 ARG B 39 -1.043 4.500 -0.717 1.00 0.00 H new ATOM 0 HE ARG B 39 -2.517 2.312 -1.749 1.00 0.00 H new ATOM 0 HH11 ARG B 39 -2.952 5.019 0.509 1.00 0.00 H new ATOM 0 HH12 ARG B 39 -4.686 5.159 0.200 1.00 0.00 H new ATOM 0 HH21 ARG B 39 -4.766 2.498 -2.151 1.00 0.00 H new ATOM 0 HH22 ARG B 39 -5.715 3.729 -1.310 1.00 0.00 H new ATOM 1234 N ASN B 40 -0.082 -1.599 0.626 1.00 0.00 N ATOM 1235 CA ASN B 40 -0.110 -3.043 0.750 1.00 0.00 C ATOM 1236 C ASN B 40 -0.639 -3.407 2.131 1.00 0.00 C ATOM 1237 O ASN B 40 -1.267 -4.447 2.315 1.00 0.00 O ATOM 1238 CB ASN B 40 1.301 -3.591 0.558 1.00 0.00 C ATOM 1239 CG ASN B 40 1.842 -3.226 -0.818 1.00 0.00 C ATOM 1240 OD1 ASN B 40 1.133 -2.635 -1.629 1.00 0.00 O ATOM 1241 ND2 ASN B 40 3.104 -3.578 -1.078 1.00 0.00 N ATOM 0 H ASN B 40 0.829 -1.215 0.376 1.00 0.00 H new ATOM 0 HA ASN B 40 -0.761 -3.477 -0.009 1.00 0.00 H new ATOM 0 HB2 ASN B 40 1.959 -3.192 1.330 1.00 0.00 H new ATOM 0 HB3 ASN B 40 1.294 -4.675 0.675 1.00 0.00 H new ATOM 0 HD21 ASN B 40 3.519 -3.357 -1.983 1.00 0.00 H new ATOM 0 HD22 ASN B 40 3.653 -4.068 -0.371 1.00 0.00 H new ATOM 1248 N ARG B 41 -0.379 -2.529 3.100 1.00 0.00 N ATOM 1249 CA ARG B 41 -0.719 -2.755 4.489 1.00 0.00 C ATOM 1250 C ARG B 41 -2.229 -2.679 4.696 1.00 0.00 C ATOM 1251 O ARG B 41 -2.796 -3.529 5.379 1.00 0.00 O ATOM 1252 CB ARG B 41 0.000 -1.700 5.323 1.00 0.00 C ATOM 1253 CG ARG B 41 -0.190 -1.975 6.814 1.00 0.00 C ATOM 1254 CD ARG B 41 0.668 -1.012 7.637 1.00 0.00 C ATOM 1255 NE ARG B 41 0.419 -1.167 9.071 1.00 0.00 N ATOM 1256 CZ ARG B 41 0.874 -2.188 9.813 1.00 0.00 C ATOM 1257 NH1 ARG B 41 1.611 -3.161 9.259 1.00 0.00 N ATOM 1258 NH2 ARG B 41 0.590 -2.235 11.122 1.00 0.00 N ATOM 0 H ARG B 41 0.079 -1.633 2.932 1.00 0.00 H new ATOM 0 HA ARG B 41 -0.404 -3.752 4.797 1.00 0.00 H new ATOM 0 HB2 ARG B 41 1.063 -1.698 5.080 1.00 0.00 H new ATOM 0 HB3 ARG B 41 -0.385 -0.710 5.078 1.00 0.00 H new ATOM 0 HG2 ARG B 41 -1.240 -1.860 7.083 1.00 0.00 H new ATOM 0 HG3 ARG B 41 0.086 -3.005 7.040 1.00 0.00 H new ATOM 0 HD2 ARG B 41 1.722 -1.192 7.428 1.00 0.00 H new ATOM 0 HD3 ARG B 41 0.455 0.014 7.338 1.00 0.00 H new ATOM 0 HE ARG B 41 -0.138 -0.451 9.537 1.00 0.00 H new ATOM 0 HH11 ARG B 41 1.831 -3.130 8.264 1.00 0.00 H new ATOM 0 HH12 ARG B 41 1.952 -3.932 9.833 1.00 0.00 H new ATOM 0 HH21 ARG B 41 0.031 -1.497 11.549 1.00 0.00 H new ATOM 0 HH22 ARG B 41 0.933 -3.009 11.691 1.00 0.00 H new ATOM 1272 N ARG B 42 -2.887 -1.670 4.116 1.00 0.00 N ATOM 1273 CA ARG B 42 -4.317 -1.497 4.309 1.00 0.00 C ATOM 1274 C ARG B 42 -5.064 -2.745 3.854 1.00 0.00 C ATOM 1275 O ARG B 42 -5.817 -3.325 4.633 1.00 0.00 O ATOM 1276 CB ARG B 42 -4.819 -0.296 3.499 1.00 0.00 C ATOM 1277 CG ARG B 42 -4.915 1.015 4.288 1.00 0.00 C ATOM 1278 CD ARG B 42 -3.538 1.550 4.670 1.00 0.00 C ATOM 1279 NE ARG B 42 -3.650 2.774 5.468 1.00 0.00 N ATOM 1280 CZ ARG B 42 -3.986 2.799 6.767 1.00 0.00 C ATOM 1281 NH1 ARG B 42 -4.247 1.663 7.427 1.00 0.00 N ATOM 1282 NH2 ARG B 42 -4.061 3.973 7.409 1.00 0.00 N ATOM 0 H ARG B 42 -2.451 -0.970 3.516 1.00 0.00 H new ATOM 0 HA ARG B 42 -4.501 -1.326 5.370 1.00 0.00 H new ATOM 0 HB2 ARG B 42 -4.153 -0.145 2.649 1.00 0.00 H new ATOM 0 HB3 ARG B 42 -5.803 -0.534 3.095 1.00 0.00 H new ATOM 0 HG2 ARG B 42 -5.442 1.760 3.692 1.00 0.00 H new ATOM 0 HG3 ARG B 42 -5.505 0.854 5.190 1.00 0.00 H new ATOM 0 HD2 ARG B 42 -2.994 0.793 5.235 1.00 0.00 H new ATOM 0 HD3 ARG B 42 -2.960 1.752 3.768 1.00 0.00 H new ATOM 0 HE ARG B 42 -3.460 3.664 5.007 1.00 0.00 H new ATOM 0 HH11 ARG B 42 -4.191 0.767 6.942 1.00 0.00 H new ATOM 0 HH12 ARG B 42 -4.501 1.694 8.414 1.00 0.00 H new ATOM 0 HH21 ARG B 42 -3.863 4.841 6.910 1.00 0.00 H new ATOM 0 HH22 ARG B 42 -4.316 3.999 8.396 1.00 0.00 H new ATOM 1296 N ARG B 43 -4.891 -3.132 2.587 1.00 0.00 N ATOM 1297 CA ARG B 43 -5.688 -4.190 1.989 1.00 0.00 C ATOM 1298 C ARG B 43 -5.577 -5.468 2.814 1.00 0.00 C ATOM 1299 O ARG B 43 -6.538 -6.229 2.892 1.00 0.00 O ATOM 1300 CB ARG B 43 -5.226 -4.433 0.547 1.00 0.00 C ATOM 1301 CG ARG B 43 -3.725 -4.720 0.416 1.00 0.00 C ATOM 1302 CD ARG B 43 -3.354 -5.099 -1.019 1.00 0.00 C ATOM 1303 NE ARG B 43 -3.649 -4.016 -1.957 1.00 0.00 N ATOM 1304 CZ ARG B 43 -3.313 -4.065 -3.253 1.00 0.00 C ATOM 1305 NH1 ARG B 43 -2.679 -5.139 -3.742 1.00 0.00 N ATOM 1306 NH2 ARG B 43 -3.612 -3.039 -4.062 1.00 0.00 N ATOM 0 H ARG B 43 -4.201 -2.722 1.958 1.00 0.00 H new ATOM 0 HA ARG B 43 -6.735 -3.886 1.975 1.00 0.00 H new ATOM 0 HB2 ARG B 43 -5.784 -5.273 0.134 1.00 0.00 H new ATOM 0 HB3 ARG B 43 -5.473 -3.559 -0.056 1.00 0.00 H new ATOM 0 HG2 ARG B 43 -3.157 -3.841 0.721 1.00 0.00 H new ATOM 0 HG3 ARG B 43 -3.447 -5.529 1.091 1.00 0.00 H new ATOM 0 HD2 ARG B 43 -2.293 -5.344 -1.068 1.00 0.00 H new ATOM 0 HD3 ARG B 43 -3.902 -5.994 -1.312 1.00 0.00 H new ATOM 0 HE ARG B 43 -4.132 -3.187 -1.609 1.00 0.00 H new ATOM 0 HH11 ARG B 43 -2.452 -5.921 -3.127 1.00 0.00 H new ATOM 0 HH12 ARG B 43 -2.424 -5.175 -4.729 1.00 0.00 H new ATOM 0 HH21 ARG B 43 -4.095 -2.221 -3.691 1.00 0.00 H new ATOM 0 HH22 ARG B 43 -3.356 -3.076 -5.049 1.00 0.00 H new ATOM 1320 N ARG B 44 -4.429 -5.697 3.457 1.00 0.00 N ATOM 1321 CA ARG B 44 -4.311 -6.829 4.358 1.00 0.00 C ATOM 1322 C ARG B 44 -5.375 -6.718 5.443 1.00 0.00 C ATOM 1323 O ARG B 44 -6.124 -7.665 5.671 1.00 0.00 O ATOM 1324 CB ARG B 44 -2.915 -6.846 4.979 1.00 0.00 C ATOM 1325 CG ARG B 44 -1.887 -7.350 3.965 1.00 0.00 C ATOM 1326 CD ARG B 44 -0.469 -7.177 4.507 1.00 0.00 C ATOM 1327 NE ARG B 44 0.523 -7.713 3.570 1.00 0.00 N ATOM 1328 CZ ARG B 44 0.789 -9.019 3.413 1.00 0.00 C ATOM 1329 NH1 ARG B 44 0.136 -9.944 4.130 1.00 0.00 N ATOM 1330 NH2 ARG B 44 1.720 -9.402 2.529 1.00 0.00 N ATOM 0 H ARG B 44 -3.590 -5.124 3.369 1.00 0.00 H new ATOM 0 HA ARG B 44 -4.459 -7.758 3.808 1.00 0.00 H new ATOM 0 HB2 ARG B 44 -2.646 -5.844 5.312 1.00 0.00 H new ATOM 0 HB3 ARG B 44 -2.910 -7.487 5.861 1.00 0.00 H new ATOM 0 HG2 ARG B 44 -2.072 -8.401 3.743 1.00 0.00 H new ATOM 0 HG3 ARG B 44 -1.994 -6.803 3.028 1.00 0.00 H new ATOM 0 HD2 ARG B 44 -0.271 -6.120 4.686 1.00 0.00 H new ATOM 0 HD3 ARG B 44 -0.379 -7.685 5.467 1.00 0.00 H new ATOM 0 HE ARG B 44 1.046 -7.049 2.999 1.00 0.00 H new ATOM 0 HH11 ARG B 44 -0.573 -9.659 4.805 1.00 0.00 H new ATOM 0 HH12 ARG B 44 0.348 -10.933 4.000 1.00 0.00 H new ATOM 0 HH21 ARG B 44 2.221 -8.703 1.981 1.00 0.00 H new ATOM 0 HH22 ARG B 44 1.928 -10.393 2.404 1.00 0.00 H new ATOM 1344 N TRP B 45 -5.457 -5.561 6.105 1.00 0.00 N ATOM 1345 CA TRP B 45 -6.460 -5.354 7.132 1.00 0.00 C ATOM 1346 C TRP B 45 -7.837 -5.347 6.483 1.00 0.00 C ATOM 1347 O TRP B 45 -8.810 -5.808 7.076 1.00 0.00 O ATOM 1348 CB TRP B 45 -6.201 -4.027 7.842 1.00 0.00 C ATOM 1349 CG TRP B 45 -7.011 -3.806 9.081 1.00 0.00 C ATOM 1350 CD1 TRP B 45 -6.555 -3.972 10.342 1.00 0.00 C ATOM 1351 CD2 TRP B 45 -8.405 -3.391 9.217 1.00 0.00 C ATOM 1352 NE1 TRP B 45 -7.560 -3.698 11.246 1.00 0.00 N ATOM 1353 CE2 TRP B 45 -8.725 -3.337 10.601 1.00 0.00 C ATOM 1354 CE3 TRP B 45 -9.432 -3.054 8.317 1.00 0.00 C ATOM 1355 CZ2 TRP B 45 -9.993 -2.975 11.065 1.00 0.00 C ATOM 1356 CZ3 TRP B 45 -10.710 -2.698 8.773 1.00 0.00 C ATOM 1357 CH2 TRP B 45 -10.993 -2.656 10.142 1.00 0.00 C ATOM 0 H TRP B 45 -4.842 -4.763 5.944 1.00 0.00 H new ATOM 0 HA TRP B 45 -6.412 -6.157 7.868 1.00 0.00 H new ATOM 0 HB2 TRP B 45 -5.144 -3.971 8.102 1.00 0.00 H new ATOM 0 HB3 TRP B 45 -6.401 -3.214 7.145 1.00 0.00 H new ATOM 0 HD1 TRP B 45 -5.552 -4.275 10.603 1.00 0.00 H new ATOM 0 HE1 TRP B 45 -7.456 -3.755 12.259 1.00 0.00 H new ATOM 0 HE3 TRP B 45 -9.233 -3.070 7.256 1.00 0.00 H new ATOM 0 HZ2 TRP B 45 -10.198 -2.942 12.125 1.00 0.00 H new ATOM 0 HZ3 TRP B 45 -11.483 -2.454 8.060 1.00 0.00 H new ATOM 0 HH2 TRP B 45 -11.979 -2.379 10.484 1.00 0.00 H new ATOM 1368 N ARG B 46 -7.910 -4.827 5.255 1.00 0.00 N ATOM 1369 CA ARG B 46 -9.155 -4.768 4.514 1.00 0.00 C ATOM 1370 C ARG B 46 -9.745 -6.166 4.408 1.00 0.00 C ATOM 1371 O ARG B 46 -10.787 -6.451 4.992 1.00 0.00 O ATOM 1372 CB ARG B 46 -8.898 -4.210 3.113 1.00 0.00 C ATOM 1373 CG ARG B 46 -8.156 -2.869 3.092 1.00 0.00 C ATOM 1374 CD ARG B 46 -8.768 -1.812 4.012 1.00 0.00 C ATOM 1375 NE ARG B 46 -10.219 -1.725 3.845 1.00 0.00 N ATOM 1376 CZ ARG B 46 -10.992 -0.939 4.607 1.00 0.00 C ATOM 1377 NH1 ARG B 46 -10.441 -0.190 5.572 1.00 0.00 N ATOM 1378 NH2 ARG B 46 -12.316 -0.901 4.403 1.00 0.00 N ATOM 0 H ARG B 46 -7.109 -4.440 4.756 1.00 0.00 H new ATOM 0 HA ARG B 46 -9.856 -4.115 5.035 1.00 0.00 H new ATOM 0 HB2 ARG B 46 -8.321 -4.940 2.545 1.00 0.00 H new ATOM 0 HB3 ARG B 46 -9.853 -4.091 2.602 1.00 0.00 H new ATOM 0 HG2 ARG B 46 -7.118 -3.034 3.383 1.00 0.00 H new ATOM 0 HG3 ARG B 46 -8.144 -2.486 2.071 1.00 0.00 H new ATOM 0 HD2 ARG B 46 -8.535 -2.053 5.049 1.00 0.00 H new ATOM 0 HD3 ARG B 46 -8.318 -0.842 3.801 1.00 0.00 H new ATOM 0 HE ARG B 46 -10.661 -2.287 3.117 1.00 0.00 H new ATOM 0 HH11 ARG B 46 -9.433 -0.218 5.727 1.00 0.00 H new ATOM 0 HH12 ARG B 46 -11.029 0.408 6.152 1.00 0.00 H new ATOM 0 HH21 ARG B 46 -12.735 -1.470 3.668 1.00 0.00 H new ATOM 0 HH22 ARG B 46 -12.904 -0.303 4.983 1.00 0.00 H new ATOM 1392 N GLU B 47 -9.069 -7.032 3.651 1.00 0.00 N ATOM 1393 CA GLU B 47 -9.509 -8.398 3.448 1.00 0.00 C ATOM 1394 C GLU B 47 -9.701 -9.068 4.802 1.00 0.00 C ATOM 1395 O GLU B 47 -10.548 -9.947 4.945 1.00 0.00 O ATOM 1396 CB GLU B 47 -8.457 -9.134 2.616 1.00 0.00 C ATOM 1397 CG GLU B 47 -8.906 -10.544 2.226 1.00 0.00 C ATOM 1398 CD GLU B 47 -7.860 -11.217 1.348 1.00 0.00 C ATOM 1399 OE1 GLU B 47 -6.826 -10.612 1.072 1.00 0.00 O ATOM 1400 OE2 GLU B 47 -8.164 -12.477 0.925 1.00 0.00 O ATOM 0 H GLU B 47 -8.203 -6.799 3.165 1.00 0.00 H new ATOM 0 HA GLU B 47 -10.459 -8.422 2.915 1.00 0.00 H new ATOM 0 HB2 GLU B 47 -8.244 -8.560 1.714 1.00 0.00 H new ATOM 0 HB3 GLU B 47 -7.527 -9.195 3.182 1.00 0.00 H new ATOM 0 HG2 GLU B 47 -9.073 -11.140 3.124 1.00 0.00 H new ATOM 0 HG3 GLU B 47 -9.857 -10.495 1.695 1.00 0.00 H new ATOM 1408 N ARG B 48 -8.922 -8.642 5.800 1.00 0.00 N ATOM 1409 CA ARG B 48 -9.029 -9.183 7.140 1.00 0.00 C ATOM 1410 C ARG B 48 -10.462 -9.020 7.630 1.00 0.00 C ATOM 1411 O ARG B 48 -11.132 -10.005 7.934 1.00 0.00 O ATOM 1412 CB ARG B 48 -8.046 -8.441 8.049 1.00 0.00 C ATOM 1413 CG ARG B 48 -8.199 -8.761 9.540 1.00 0.00 C ATOM 1414 CD ARG B 48 -8.240 -10.260 9.839 1.00 0.00 C ATOM 1415 NE ARG B 48 -7.136 -10.969 9.190 1.00 0.00 N ATOM 1416 CZ ARG B 48 -7.015 -12.303 9.210 1.00 0.00 C ATOM 1417 NH1 ARG B 48 -7.931 -13.052 9.839 1.00 0.00 N ATOM 1418 NH2 ARG B 48 -5.976 -12.890 8.600 1.00 0.00 N ATOM 0 H ARG B 48 -8.209 -7.920 5.695 1.00 0.00 H new ATOM 0 HA ARG B 48 -8.782 -10.245 7.150 1.00 0.00 H new ATOM 0 HB2 ARG B 48 -7.029 -8.684 7.740 1.00 0.00 H new ATOM 0 HB3 ARG B 48 -8.175 -7.368 7.905 1.00 0.00 H new ATOM 0 HG2 ARG B 48 -7.370 -8.312 10.087 1.00 0.00 H new ATOM 0 HG3 ARG B 48 -9.114 -8.299 9.911 1.00 0.00 H new ATOM 0 HD2 ARG B 48 -8.191 -10.418 10.916 1.00 0.00 H new ATOM 0 HD3 ARG B 48 -9.189 -10.674 9.498 1.00 0.00 H new ATOM 0 HE ARG B 48 -6.427 -10.423 8.701 1.00 0.00 H new ATOM 0 HH11 ARG B 48 -8.722 -12.607 10.304 1.00 0.00 H new ATOM 0 HH12 ARG B 48 -7.837 -14.068 9.853 1.00 0.00 H new ATOM 0 HH21 ARG B 48 -5.278 -12.321 8.121 1.00 0.00 H new ATOM 0 HH22 ARG B 48 -5.883 -13.906 8.615 1.00 0.00 H new ATOM 1432 N GLN B 49 -10.932 -7.773 7.700 1.00 0.00 N ATOM 1433 CA GLN B 49 -12.284 -7.484 8.132 1.00 0.00 C ATOM 1434 C GLN B 49 -13.262 -8.065 7.119 1.00 0.00 C ATOM 1435 O GLN B 49 -14.373 -8.451 7.475 1.00 0.00 O ATOM 1436 CB GLN B 49 -12.448 -5.965 8.252 1.00 0.00 C ATOM 1437 CG GLN B 49 -13.816 -5.530 8.789 1.00 0.00 C ATOM 1438 CD GLN B 49 -14.056 -6.019 10.211 1.00 0.00 C ATOM 1439 OE1 GLN B 49 -14.985 -6.785 10.457 1.00 0.00 O ATOM 1440 NE2 GLN B 49 -13.218 -5.571 11.149 1.00 0.00 N ATOM 0 H GLN B 49 -10.384 -6.947 7.459 1.00 0.00 H new ATOM 0 HA GLN B 49 -12.486 -7.934 9.104 1.00 0.00 H new ATOM 0 HB2 GLN B 49 -11.670 -5.576 8.909 1.00 0.00 H new ATOM 0 HB3 GLN B 49 -12.293 -5.514 7.272 1.00 0.00 H new ATOM 0 HG2 GLN B 49 -13.886 -4.443 8.764 1.00 0.00 H new ATOM 0 HG3 GLN B 49 -14.600 -5.915 8.137 1.00 0.00 H new ATOM 0 HE21 GLN B 49 -12.461 -4.936 10.895 1.00 0.00 H new ATOM 0 HE22 GLN B 49 -13.335 -5.864 12.119 1.00 0.00 H new ATOM 1449 N ARG B 50 -12.839 -8.135 5.854 1.00 0.00 N ATOM 1450 CA ARG B 50 -13.675 -8.651 4.789 1.00 0.00 C ATOM 1451 C ARG B 50 -14.078 -10.083 5.118 1.00 0.00 C ATOM 1452 O ARG B 50 -15.264 -10.405 5.146 1.00 0.00 O ATOM 1453 CB ARG B 50 -12.888 -8.584 3.478 1.00 0.00 C ATOM 1454 CG ARG B 50 -13.573 -9.260 2.284 1.00 0.00 C ATOM 1455 CD ARG B 50 -15.014 -8.799 2.060 1.00 0.00 C ATOM 1456 NE ARG B 50 -15.122 -7.340 2.047 1.00 0.00 N ATOM 1457 CZ ARG B 50 -16.295 -6.696 1.974 1.00 0.00 C ATOM 1458 NH1 ARG B 50 -17.440 -7.390 1.913 1.00 0.00 N ATOM 1459 NH2 ARG B 50 -16.324 -5.356 1.961 1.00 0.00 N ATOM 0 H ARG B 50 -11.913 -7.836 5.550 1.00 0.00 H new ATOM 0 HA ARG B 50 -14.583 -8.058 4.685 1.00 0.00 H new ATOM 0 HB2 ARG B 50 -12.708 -7.538 3.231 1.00 0.00 H new ATOM 0 HB3 ARG B 50 -11.914 -9.048 3.631 1.00 0.00 H new ATOM 0 HG2 ARG B 50 -12.993 -9.061 1.383 1.00 0.00 H new ATOM 0 HG3 ARG B 50 -13.566 -10.339 2.436 1.00 0.00 H new ATOM 0 HD2 ARG B 50 -15.381 -9.199 1.115 1.00 0.00 H new ATOM 0 HD3 ARG B 50 -15.651 -9.204 2.846 1.00 0.00 H new ATOM 0 HE ARG B 50 -14.266 -6.788 2.096 1.00 0.00 H new ATOM 0 HH11 ARG B 50 -17.419 -8.410 1.922 1.00 0.00 H new ATOM 0 HH12 ARG B 50 -18.332 -6.898 1.857 1.00 0.00 H new ATOM 0 HH21 ARG B 50 -15.453 -4.827 2.007 1.00 0.00 H new ATOM 0 HH22 ARG B 50 -17.217 -4.866 1.905 1.00 0.00 H new ATOM 1473 N ALA B 51 -13.087 -10.941 5.369 1.00 0.00 N ATOM 1474 CA ALA B 51 -13.336 -12.333 5.686 1.00 0.00 C ATOM 1475 C ALA B 51 -14.267 -12.428 6.886 1.00 0.00 C ATOM 1476 O ALA B 51 -15.259 -13.153 6.847 1.00 0.00 O ATOM 1477 CB ALA B 51 -12.007 -13.019 5.992 1.00 0.00 C ATOM 0 H ALA B 51 -12.100 -10.685 5.356 1.00 0.00 H new ATOM 0 HA ALA B 51 -13.810 -12.827 4.838 1.00 0.00 H new ATOM 0 HB1 ALA B 51 -12.185 -14.067 6.232 1.00 0.00 H new ATOM 0 HB2 ALA B 51 -11.354 -12.952 5.122 1.00 0.00 H new ATOM 0 HB3 ALA B 51 -11.531 -12.528 6.841 1.00 0.00 H new ATOM 1483 N ALA B 52 -13.944 -11.694 7.954 1.00 0.00 N ATOM 1484 CA ALA B 52 -14.737 -11.713 9.167 1.00 0.00 C ATOM 1485 C ALA B 52 -16.179 -11.351 8.843 1.00 0.00 C ATOM 1486 O ALA B 52 -17.102 -12.061 9.238 1.00 0.00 O ATOM 1487 CB ALA B 52 -14.152 -10.713 10.161 1.00 0.00 C ATOM 0 H ALA B 52 -13.132 -11.078 7.994 1.00 0.00 H new ATOM 0 HA ALA B 52 -14.718 -12.711 9.606 1.00 0.00 H new ATOM 0 HB1 ALA B 52 -14.744 -10.722 11.076 1.00 0.00 H new ATOM 0 HB2 ALA B 52 -13.123 -10.989 10.391 1.00 0.00 H new ATOM 0 HB3 ALA B 52 -14.171 -9.714 9.726 1.00 0.00 H new ATOM 1493 N ALA B 53 -16.374 -10.247 8.119 1.00 0.00 N ATOM 1494 CA ALA B 53 -17.701 -9.800 7.747 1.00 0.00 C ATOM 1495 C ALA B 53 -18.375 -10.862 6.888 1.00 0.00 C ATOM 1496 O ALA B 53 -19.463 -11.330 7.216 1.00 0.00 O ATOM 1497 CB ALA B 53 -17.589 -8.488 6.977 1.00 0.00 C ATOM 0 H ALA B 53 -15.620 -9.649 7.781 1.00 0.00 H new ATOM 0 HA ALA B 53 -18.303 -9.640 8.641 1.00 0.00 H new ATOM 0 HB1 ALA B 53 -18.585 -8.146 6.694 1.00 0.00 H new ATOM 0 HB2 ALA B 53 -17.112 -7.736 7.606 1.00 0.00 H new ATOM 0 HB3 ALA B 53 -16.990 -8.643 6.080 1.00 0.00 H new ATOM 1503 N ALA B 54 -17.726 -11.239 5.784 1.00 0.00 N ATOM 1504 CA ALA B 54 -18.273 -12.219 4.867 1.00 0.00 C ATOM 1505 C ALA B 54 -18.475 -13.543 5.590 1.00 0.00 C ATOM 1506 O ALA B 54 -19.577 -14.087 5.593 1.00 0.00 O ATOM 1507 CB ALA B 54 -17.310 -12.398 3.697 1.00 0.00 C ATOM 0 H ALA B 54 -16.815 -10.872 5.510 1.00 0.00 H new ATOM 0 HA ALA B 54 -19.237 -11.877 4.492 1.00 0.00 H new ATOM 0 HB1 ALA B 54 -17.714 -13.134 3.002 1.00 0.00 H new ATOM 0 HB2 ALA B 54 -17.182 -11.446 3.183 1.00 0.00 H new ATOM 0 HB3 ALA B 54 -16.345 -12.742 4.069 1.00 0.00 H new ATOM 1513 N ARG B 55 -17.406 -14.064 6.197 1.00 0.00 N ATOM 1514 CA ARG B 55 -17.457 -15.335 6.893 1.00 0.00 C ATOM 1515 C ARG B 55 -18.554 -15.300 7.948 1.00 0.00 C ATOM 1516 O ARG B 55 -19.509 -16.067 7.847 1.00 0.00 O ATOM 1517 CB ARG B 55 -16.103 -15.600 7.547 1.00 0.00 C ATOM 1518 CG ARG B 55 -16.150 -16.940 8.279 1.00 0.00 C ATOM 1519 CD ARG B 55 -14.809 -17.232 8.952 1.00 0.00 C ATOM 1520 NE ARG B 55 -14.832 -18.527 9.638 1.00 0.00 N ATOM 1521 CZ ARG B 55 -15.440 -18.749 10.814 1.00 0.00 C ATOM 1522 NH1 ARG B 55 -16.084 -17.759 11.449 1.00 0.00 N ATOM 1523 NH2 ARG B 55 -15.403 -19.972 11.359 1.00 0.00 N ATOM 1524 OXT ARG B 55 -18.382 -14.395 8.953 1.00 0.00 O ATOM 0 H ARG B 55 -16.491 -13.614 6.216 1.00 0.00 H new ATOM 0 HA ARG B 55 -17.679 -16.135 6.186 1.00 0.00 H new ATOM 0 HB2 ARG B 55 -15.317 -15.613 6.791 1.00 0.00 H new ATOM 0 HB3 ARG B 55 -15.861 -14.799 8.246 1.00 0.00 H new ATOM 0 HG2 ARG B 55 -16.943 -16.924 9.027 1.00 0.00 H new ATOM 0 HG3 ARG B 55 -16.391 -17.737 7.575 1.00 0.00 H new ATOM 0 HD2 ARG B 55 -14.015 -17.227 8.205 1.00 0.00 H new ATOM 0 HD3 ARG B 55 -14.578 -16.442 9.667 1.00 0.00 H new ATOM 0 HE ARG B 55 -14.355 -19.311 9.193 1.00 0.00 H new ATOM 0 HH11 ARG B 55 -16.115 -16.826 11.039 1.00 0.00 H new ATOM 0 HH12 ARG B 55 -16.542 -17.939 12.342 1.00 0.00 H new ATOM 0 HH21 ARG B 55 -14.915 -20.729 10.881 1.00 0.00 H new ATOM 0 HH22 ARG B 55 -15.863 -20.146 12.252 1.00 0.00 H new