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= -0.372 USER MOD Single : B 36 GLN : amide:sc= -0.0689 X(o=-0.069,f=-0.068) USER MOD Single : B 40 ASN : amide:sc= -0.162 K(o=-0.16,f=-3!) USER MOD Single : B 49 GLN : amide:sc= 0.894 K(o=0.89,f=-3.9!) USER MOD ----------------------------------------------------------------- ATOM 1106 N ASP B 33 8.404 2.152 9.162 1.00 0.00 N ATOM 1107 CA ASP B 33 7.306 1.883 8.221 1.00 0.00 C ATOM 1108 C ASP B 33 7.449 2.731 6.972 1.00 0.00 C ATOM 1109 O ASP B 33 8.321 3.595 6.903 1.00 0.00 O ATOM 1110 CB ASP B 33 5.969 2.177 8.897 1.00 0.00 C ATOM 1111 CG ASP B 33 5.816 1.359 10.171 1.00 0.00 C ATOM 1112 OD1 ASP B 33 5.598 1.936 11.234 1.00 0.00 O ATOM 1113 OD2 ASP B 33 5.940 0.009 10.027 1.00 0.00 O ATOM 0 HA ASP B 33 7.345 0.833 7.930 1.00 0.00 H new ATOM 0 HB2 ASP B 33 5.901 3.239 9.131 1.00 0.00 H new ATOM 0 HB3 ASP B 33 5.152 1.948 8.212 1.00 0.00 H new ATOM 1121 N THR B 34 6.605 2.444 5.977 1.00 0.00 N ATOM 1122 CA THR B 34 6.706 3.034 4.660 1.00 0.00 C ATOM 1123 C THR B 34 5.321 3.057 4.025 1.00 0.00 C ATOM 1124 O THR B 34 4.489 2.207 4.336 1.00 0.00 O ATOM 1125 CB THR B 34 7.702 2.198 3.853 1.00 0.00 C ATOM 1126 OG1 THR B 34 8.912 2.112 4.571 1.00 0.00 O ATOM 1127 CG2 THR B 34 7.999 2.817 2.493 1.00 0.00 C ATOM 0 H THR B 34 5.829 1.789 6.074 1.00 0.00 H new ATOM 0 HA THR B 34 7.065 4.062 4.697 1.00 0.00 H new ATOM 0 HB THR B 34 7.258 1.215 3.694 1.00 0.00 H new ATOM 0 HG1 THR B 34 9.557 1.577 4.063 1.00 0.00 H new ATOM 0 HG21 THR B 34 8.710 2.190 1.955 1.00 0.00 H new ATOM 0 HG22 THR B 34 7.076 2.893 1.918 1.00 0.00 H new ATOM 0 HG23 THR B 34 8.424 3.811 2.631 1.00 0.00 H new ATOM 1135 N ARG B 35 5.061 4.047 3.168 1.00 0.00 N ATOM 1136 CA ARG B 35 3.769 4.191 2.523 1.00 0.00 C ATOM 1137 C ARG B 35 3.432 2.888 1.812 1.00 0.00 C ATOM 1138 O ARG B 35 2.336 2.354 1.968 1.00 0.00 O ATOM 1139 CB ARG B 35 3.813 5.349 1.522 1.00 0.00 C ATOM 1140 CG ARG B 35 4.044 6.695 2.220 1.00 0.00 C ATOM 1141 CD ARG B 35 4.109 7.847 1.216 1.00 0.00 C ATOM 1142 NE ARG B 35 2.813 8.091 0.571 1.00 0.00 N ATOM 1143 CZ ARG B 35 2.408 7.595 -0.612 1.00 0.00 C ATOM 1144 NH1 ARG B 35 3.169 6.742 -1.313 1.00 0.00 N ATOM 1145 NH2 ARG B 35 1.214 7.957 -1.098 1.00 0.00 N ATOM 0 H ARG B 35 5.740 4.763 2.908 1.00 0.00 H new ATOM 0 HA ARG B 35 3.002 4.410 3.266 1.00 0.00 H new ATOM 0 HB2 ARG B 35 4.608 5.174 0.798 1.00 0.00 H new ATOM 0 HB3 ARG B 35 2.877 5.384 0.965 1.00 0.00 H new ATOM 0 HG2 ARG B 35 3.240 6.878 2.933 1.00 0.00 H new ATOM 0 HG3 ARG B 35 4.973 6.655 2.790 1.00 0.00 H new ATOM 0 HD2 ARG B 35 4.436 8.753 1.725 1.00 0.00 H new ATOM 0 HD3 ARG B 35 4.856 7.622 0.455 1.00 0.00 H new ATOM 0 HE ARG B 35 2.157 8.694 1.067 1.00 0.00 H new ATOM 0 HH11 ARG B 35 4.078 6.455 -0.952 1.00 0.00 H new ATOM 0 HH12 ARG B 35 2.838 6.380 -2.208 1.00 0.00 H new ATOM 0 HH21 ARG B 35 0.624 8.602 -0.572 1.00 0.00 H new ATOM 0 HH22 ARG B 35 0.895 7.588 -1.994 1.00 0.00 H new ATOM 1159 N GLN B 36 4.400 2.361 1.059 1.00 0.00 N ATOM 1160 CA GLN B 36 4.277 1.067 0.418 1.00 0.00 C ATOM 1161 C GLN B 36 3.884 0.023 1.457 1.00 0.00 C ATOM 1162 O GLN B 36 2.843 -0.618 1.326 1.00 0.00 O ATOM 1163 CB GLN B 36 5.615 0.690 -0.229 1.00 0.00 C ATOM 1164 CG GLN B 36 6.051 1.651 -1.339 1.00 0.00 C ATOM 1165 CD GLN B 36 5.101 1.617 -2.528 1.00 0.00 C ATOM 1166 OE1 GLN B 36 4.462 2.618 -2.845 1.00 0.00 O ATOM 1167 NE2 GLN B 36 5.012 0.460 -3.187 1.00 0.00 N ATOM 0 H GLN B 36 5.290 2.827 0.881 1.00 0.00 H new ATOM 0 HA GLN B 36 3.508 1.109 -0.353 1.00 0.00 H new ATOM 0 HB2 GLN B 36 6.386 0.663 0.541 1.00 0.00 H new ATOM 0 HB3 GLN B 36 5.539 -0.317 -0.640 1.00 0.00 H new ATOM 0 HG2 GLN B 36 6.099 2.665 -0.942 1.00 0.00 H new ATOM 0 HG3 GLN B 36 7.056 1.390 -1.670 1.00 0.00 H new ATOM 0 HE21 GLN B 36 5.564 -0.343 -2.885 1.00 0.00 H new ATOM 0 HE22 GLN B 36 4.392 0.379 -3.993 1.00 0.00 H new ATOM 1176 N ALA B 37 4.718 -0.152 2.486 1.00 0.00 N ATOM 1177 CA ALA B 37 4.474 -1.138 3.521 1.00 0.00 C ATOM 1178 C ALA B 37 3.103 -0.904 4.140 1.00 0.00 C ATOM 1179 O ALA B 37 2.405 -1.856 4.483 1.00 0.00 O ATOM 1180 CB ALA B 37 5.559 -1.029 4.589 1.00 0.00 C ATOM 0 H ALA B 37 5.574 0.387 2.617 1.00 0.00 H new ATOM 0 HA ALA B 37 4.498 -2.138 3.087 1.00 0.00 H new ATOM 0 HB1 ALA B 37 5.378 -1.769 5.368 1.00 0.00 H new ATOM 0 HB2 ALA B 37 6.534 -1.209 4.137 1.00 0.00 H new ATOM 0 HB3 ALA B 37 5.541 -0.030 5.026 1.00 0.00 H new ATOM 1186 N ARG B 38 2.715 0.365 4.281 1.00 0.00 N ATOM 1187 CA ARG B 38 1.446 0.713 4.888 1.00 0.00 C ATOM 1188 C ARG B 38 0.316 0.038 4.121 1.00 0.00 C ATOM 1189 O ARG B 38 -0.565 -0.574 4.722 1.00 0.00 O ATOM 1190 CB ARG B 38 1.295 2.236 4.867 1.00 0.00 C ATOM 1191 CG ARG B 38 0.096 2.702 5.699 1.00 0.00 C ATOM 1192 CD ARG B 38 -0.023 4.226 5.659 1.00 0.00 C ATOM 1193 NE ARG B 38 -1.134 4.688 6.496 1.00 0.00 N ATOM 1194 CZ ARG B 38 -2.428 4.611 6.147 1.00 0.00 C ATOM 1195 NH1 ARG B 38 -2.788 4.093 4.965 1.00 0.00 N ATOM 1196 NH2 ARG B 38 -3.369 5.057 6.990 1.00 0.00 N ATOM 0 H ARG B 38 3.270 1.166 3.979 1.00 0.00 H new ATOM 0 HA ARG B 38 1.407 0.369 5.921 1.00 0.00 H new ATOM 0 HB2 ARG B 38 2.205 2.696 5.252 1.00 0.00 H new ATOM 0 HB3 ARG B 38 1.177 2.575 3.838 1.00 0.00 H new ATOM 0 HG2 ARG B 38 -0.818 2.250 5.315 1.00 0.00 H new ATOM 0 HG3 ARG B 38 0.209 2.367 6.730 1.00 0.00 H new ATOM 0 HD2 ARG B 38 0.908 4.676 6.003 1.00 0.00 H new ATOM 0 HD3 ARG B 38 -0.176 4.556 4.631 1.00 0.00 H new ATOM 0 HE ARG B 38 -0.909 5.095 7.404 1.00 0.00 H new ATOM 0 HH11 ARG B 38 -2.076 3.752 4.319 1.00 0.00 H new ATOM 0 HH12 ARG B 38 -3.774 4.040 4.711 1.00 0.00 H new ATOM 0 HH21 ARG B 38 -3.100 5.452 7.891 1.00 0.00 H new ATOM 0 HH22 ARG B 38 -4.354 5.001 6.731 1.00 0.00 H new ATOM 1210 N ARG B 39 0.346 0.143 2.790 1.00 0.00 N ATOM 1211 CA ARG B 39 -0.674 -0.454 1.948 1.00 0.00 C ATOM 1212 C ARG B 39 -0.635 -1.970 2.086 1.00 0.00 C ATOM 1213 O ARG B 39 -1.675 -2.606 2.234 1.00 0.00 O ATOM 1214 CB ARG B 39 -0.429 -0.064 0.488 1.00 0.00 C ATOM 1215 CG ARG B 39 -0.360 1.447 0.239 1.00 0.00 C ATOM 1216 CD ARG B 39 -1.618 2.191 0.691 1.00 0.00 C ATOM 1217 NE ARG B 39 -1.707 3.503 0.045 1.00 0.00 N ATOM 1218 CZ ARG B 39 -0.937 4.554 0.364 1.00 0.00 C ATOM 1219 NH1 ARG B 39 -0.020 4.458 1.338 1.00 0.00 N ATOM 1220 NH2 ARG B 39 -1.085 5.710 -0.297 1.00 0.00 N ATOM 0 H ARG B 39 1.074 0.641 2.277 1.00 0.00 H new ATOM 0 HA ARG B 39 -1.653 -0.091 2.260 1.00 0.00 H new ATOM 0 HB2 ARG B 39 0.505 -0.518 0.155 1.00 0.00 H new ATOM 0 HB3 ARG B 39 -1.225 -0.485 -0.126 1.00 0.00 H new ATOM 0 HG2 ARG B 39 0.504 1.856 0.763 1.00 0.00 H new ATOM 0 HG3 ARG B 39 -0.202 1.626 -0.824 1.00 0.00 H new ATOM 0 HD2 ARG B 39 -2.502 1.601 0.449 1.00 0.00 H new ATOM 0 HD3 ARG B 39 -1.604 2.314 1.774 1.00 0.00 H new ATOM 0 HE ARG B 39 -2.399 3.625 -0.695 1.00 0.00 H new ATOM 0 HH11 ARG B 39 0.097 3.580 1.844 1.00 0.00 H new ATOM 0 HH12 ARG B 39 0.561 5.263 1.573 1.00 0.00 H new ATOM 0 HH21 ARG B 39 -1.781 5.788 -1.039 1.00 0.00 H new ATOM 0 HH22 ARG B 39 -0.502 6.512 -0.058 1.00 0.00 H new ATOM 1234 N ASN B 40 0.566 -2.550 2.025 1.00 0.00 N ATOM 1235 CA ASN B 40 0.730 -3.990 2.075 1.00 0.00 C ATOM 1236 C ASN B 40 0.088 -4.543 3.340 1.00 0.00 C ATOM 1237 O ASN B 40 -0.746 -5.443 3.269 1.00 0.00 O ATOM 1238 CB ASN B 40 2.220 -4.315 2.042 1.00 0.00 C ATOM 1239 CG ASN B 40 2.868 -3.713 0.802 1.00 0.00 C ATOM 1240 OD1 ASN B 40 2.176 -3.355 -0.148 1.00 0.00 O ATOM 1241 ND2 ASN B 40 4.198 -3.591 0.816 1.00 0.00 N ATOM 0 H ASN B 40 1.441 -2.032 1.940 1.00 0.00 H new ATOM 0 HA ASN B 40 0.241 -4.451 1.217 1.00 0.00 H new ATOM 0 HB2 ASN B 40 2.703 -3.926 2.938 1.00 0.00 H new ATOM 0 HB3 ASN B 40 2.363 -5.396 2.047 1.00 0.00 H new ATOM 0 HD21 ASN B 40 4.681 -3.186 0.014 1.00 0.00 H new ATOM 0 HD22 ASN B 40 4.730 -3.903 1.628 1.00 0.00 H new ATOM 1248 N ARG B 41 0.474 -4.006 4.499 1.00 0.00 N ATOM 1249 CA ARG B 41 -0.065 -4.462 5.766 1.00 0.00 C ATOM 1250 C ARG B 41 -1.550 -4.132 5.835 1.00 0.00 C ATOM 1251 O ARG B 41 -2.361 -4.987 6.183 1.00 0.00 O ATOM 1252 CB ARG B 41 0.674 -3.775 6.917 1.00 0.00 C ATOM 1253 CG ARG B 41 2.150 -4.187 6.975 1.00 0.00 C ATOM 1254 CD ARG B 41 2.860 -3.539 8.165 1.00 0.00 C ATOM 1255 NE ARG B 41 2.875 -2.080 8.054 1.00 0.00 N ATOM 1256 CZ ARG B 41 3.331 -1.278 9.027 1.00 0.00 C ATOM 1257 NH1 ARG B 41 3.808 -1.805 10.163 1.00 0.00 N ATOM 1258 NH2 ARG B 41 3.310 0.051 8.863 1.00 0.00 N ATOM 0 H ARG B 41 1.159 -3.254 4.578 1.00 0.00 H new ATOM 0 HA ARG B 41 0.068 -5.541 5.850 1.00 0.00 H new ATOM 0 HB2 ARG B 41 0.603 -2.694 6.800 1.00 0.00 H new ATOM 0 HB3 ARG B 41 0.190 -4.026 7.861 1.00 0.00 H new ATOM 0 HG2 ARG B 41 2.225 -5.272 7.051 1.00 0.00 H new ATOM 0 HG3 ARG B 41 2.648 -3.897 6.050 1.00 0.00 H new ATOM 0 HD2 ARG B 41 2.360 -3.829 9.089 1.00 0.00 H new ATOM 0 HD3 ARG B 41 3.883 -3.910 8.225 1.00 0.00 H new ATOM 0 HE ARG B 41 2.522 -1.654 7.197 1.00 0.00 H new ATOM 0 HH11 ARG B 41 3.824 -2.817 10.288 1.00 0.00 H new ATOM 0 HH12 ARG B 41 4.155 -1.194 10.903 1.00 0.00 H new ATOM 0 HH21 ARG B 41 2.947 0.452 7.998 1.00 0.00 H new ATOM 0 HH22 ARG B 41 3.657 0.662 9.603 1.00 0.00 H new ATOM 1272 N ARG B 42 -1.902 -2.885 5.516 1.00 0.00 N ATOM 1273 CA ARG B 42 -3.268 -2.416 5.642 1.00 0.00 C ATOM 1274 C ARG B 42 -4.159 -3.138 4.638 1.00 0.00 C ATOM 1275 O ARG B 42 -5.265 -3.549 4.980 1.00 0.00 O ATOM 1276 CB ARG B 42 -3.285 -0.903 5.407 1.00 0.00 C ATOM 1277 CG ARG B 42 -4.664 -0.290 5.679 1.00 0.00 C ATOM 1278 CD ARG B 42 -4.637 1.232 5.513 1.00 0.00 C ATOM 1279 NE ARG B 42 -3.796 1.879 6.525 1.00 0.00 N ATOM 1280 CZ ARG B 42 -4.155 2.065 7.805 1.00 0.00 C ATOM 1281 NH1 ARG B 42 -5.349 1.650 8.251 1.00 0.00 N ATOM 1282 NH2 ARG B 42 -3.309 2.673 8.648 1.00 0.00 N ATOM 0 H ARG B 42 -1.249 -2.183 5.167 1.00 0.00 H new ATOM 0 HA ARG B 42 -3.653 -2.628 6.640 1.00 0.00 H new ATOM 0 HB2 ARG B 42 -2.545 -0.429 6.051 1.00 0.00 H new ATOM 0 HB3 ARG B 42 -2.993 -0.694 4.378 1.00 0.00 H new ATOM 0 HG2 ARG B 42 -5.397 -0.720 4.996 1.00 0.00 H new ATOM 0 HG3 ARG B 42 -4.984 -0.542 6.690 1.00 0.00 H new ATOM 0 HD2 ARG B 42 -4.266 1.482 4.519 1.00 0.00 H new ATOM 0 HD3 ARG B 42 -5.652 1.622 5.582 1.00 0.00 H new ATOM 0 HE ARG B 42 -2.875 2.210 6.237 1.00 0.00 H new ATOM 0 HH11 ARG B 42 -5.998 1.186 7.615 1.00 0.00 H new ATOM 0 HH12 ARG B 42 -5.609 1.798 9.226 1.00 0.00 H new ATOM 0 HH21 ARG B 42 -2.399 2.991 8.316 1.00 0.00 H new ATOM 0 HH22 ARG B 42 -3.575 2.818 9.622 1.00 0.00 H new ATOM 1296 N ARG B 43 -3.689 -3.285 3.396 1.00 0.00 N ATOM 1297 CA ARG B 43 -4.503 -3.871 2.348 1.00 0.00 C ATOM 1298 C ARG B 43 -4.914 -5.282 2.755 1.00 0.00 C ATOM 1299 O ARG B 43 -6.015 -5.723 2.435 1.00 0.00 O ATOM 1300 CB ARG B 43 -3.706 -3.890 1.040 1.00 0.00 C ATOM 1301 CG ARG B 43 -4.542 -4.430 -0.127 1.00 0.00 C ATOM 1302 CD ARG B 43 -3.821 -4.259 -1.463 1.00 0.00 C ATOM 1303 NE ARG B 43 -2.558 -5.005 -1.498 1.00 0.00 N ATOM 1304 CZ ARG B 43 -1.342 -4.521 -1.191 1.00 0.00 C ATOM 1305 NH1 ARG B 43 -1.173 -3.258 -0.771 1.00 0.00 N ATOM 1306 NH2 ARG B 43 -0.273 -5.320 -1.306 1.00 0.00 N ATOM 0 H ARG B 43 -2.753 -3.006 3.101 1.00 0.00 H new ATOM 0 HA ARG B 43 -5.405 -3.278 2.198 1.00 0.00 H new ATOM 0 HB2 ARG B 43 -3.365 -2.881 0.807 1.00 0.00 H new ATOM 0 HB3 ARG B 43 -2.816 -4.506 1.165 1.00 0.00 H new ATOM 0 HG2 ARG B 43 -4.758 -5.486 0.038 1.00 0.00 H new ATOM 0 HG3 ARG B 43 -5.499 -3.910 -0.161 1.00 0.00 H new ATOM 0 HD2 ARG B 43 -4.468 -4.600 -2.272 1.00 0.00 H new ATOM 0 HD3 ARG B 43 -3.624 -3.201 -1.637 1.00 0.00 H new ATOM 0 HE ARG B 43 -2.607 -5.983 -1.782 1.00 0.00 H new ATOM 0 HH11 ARG B 43 -1.979 -2.639 -0.678 1.00 0.00 H new ATOM 0 HH12 ARG B 43 -0.239 -2.916 -0.545 1.00 0.00 H new ATOM 0 HH21 ARG B 43 -0.388 -6.283 -1.623 1.00 0.00 H new ATOM 0 HH22 ARG B 43 0.656 -4.966 -1.076 1.00 0.00 H new ATOM 1320 N ARG B 44 -4.035 -5.995 3.463 1.00 0.00 N ATOM 1321 CA ARG B 44 -4.338 -7.346 3.893 1.00 0.00 C ATOM 1322 C ARG B 44 -5.381 -7.294 5.002 1.00 0.00 C ATOM 1323 O ARG B 44 -6.322 -8.085 5.008 1.00 0.00 O ATOM 1324 CB ARG B 44 -3.062 -8.029 4.392 1.00 0.00 C ATOM 1325 CG ARG B 44 -2.021 -8.170 3.275 1.00 0.00 C ATOM 1326 CD ARG B 44 -0.807 -8.976 3.740 1.00 0.00 C ATOM 1327 NE ARG B 44 -0.124 -8.324 4.857 1.00 0.00 N ATOM 1328 CZ ARG B 44 0.944 -8.856 5.467 1.00 0.00 C ATOM 1329 NH1 ARG B 44 1.433 -10.034 5.055 1.00 0.00 N ATOM 1330 NH2 ARG B 44 1.524 -8.211 6.488 1.00 0.00 N ATOM 0 H ARG B 44 -3.116 -5.655 3.745 1.00 0.00 H new ATOM 0 HA ARG B 44 -4.734 -7.921 3.056 1.00 0.00 H new ATOM 0 HB2 ARG B 44 -2.638 -7.452 5.214 1.00 0.00 H new ATOM 0 HB3 ARG B 44 -3.307 -9.015 4.787 1.00 0.00 H new ATOM 0 HG2 ARG B 44 -2.475 -8.658 2.413 1.00 0.00 H new ATOM 0 HG3 ARG B 44 -1.699 -7.181 2.949 1.00 0.00 H new ATOM 0 HD2 ARG B 44 -1.126 -9.974 4.040 1.00 0.00 H new ATOM 0 HD3 ARG B 44 -0.112 -9.100 2.910 1.00 0.00 H new ATOM 0 HE ARG B 44 -0.476 -7.425 5.186 1.00 0.00 H new ATOM 0 HH11 ARG B 44 0.992 -10.525 4.277 1.00 0.00 H new ATOM 0 HH12 ARG B 44 2.246 -10.439 5.519 1.00 0.00 H new ATOM 0 HH21 ARG B 44 1.153 -7.314 6.802 1.00 0.00 H new ATOM 0 HH22 ARG B 44 2.337 -8.617 6.952 1.00 0.00 H new ATOM 1344 N TRP B 45 -5.224 -6.349 5.932 1.00 0.00 N ATOM 1345 CA TRP B 45 -6.170 -6.170 7.016 1.00 0.00 C ATOM 1346 C TRP B 45 -7.501 -5.682 6.462 1.00 0.00 C ATOM 1347 O TRP B 45 -8.560 -6.115 6.911 1.00 0.00 O ATOM 1348 CB TRP B 45 -5.609 -5.156 8.005 1.00 0.00 C ATOM 1349 CG TRP B 45 -6.484 -4.872 9.183 1.00 0.00 C ATOM 1350 CD1 TRP B 45 -6.914 -5.792 10.073 1.00 0.00 C ATOM 1351 CD2 TRP B 45 -7.035 -3.599 9.635 1.00 0.00 C ATOM 1352 NE1 TRP B 45 -7.663 -5.181 11.057 1.00 0.00 N ATOM 1353 CE2 TRP B 45 -7.761 -3.821 10.835 1.00 0.00 C ATOM 1354 CE3 TRP B 45 -6.999 -2.280 9.150 1.00 0.00 C ATOM 1355 CZ2 TRP B 45 -8.392 -2.788 11.533 1.00 0.00 C ATOM 1356 CZ3 TRP B 45 -7.620 -1.234 9.848 1.00 0.00 C ATOM 1357 CH2 TRP B 45 -8.305 -1.482 11.043 1.00 0.00 C ATOM 0 H TRP B 45 -4.441 -5.695 5.948 1.00 0.00 H new ATOM 0 HA TRP B 45 -6.331 -7.120 7.525 1.00 0.00 H new ATOM 0 HB2 TRP B 45 -4.646 -5.517 8.366 1.00 0.00 H new ATOM 0 HB3 TRP B 45 -5.422 -4.221 7.477 1.00 0.00 H new ATOM 0 HD1 TRP B 45 -6.703 -6.850 10.022 1.00 0.00 H new ATOM 0 HE1 TRP B 45 -8.089 -5.669 11.845 1.00 0.00 H new ATOM 0 HE3 TRP B 45 -6.484 -2.069 8.224 1.00 0.00 H new ATOM 0 HZ2 TRP B 45 -8.940 -2.996 12.440 1.00 0.00 H new ATOM 0 HZ3 TRP B 45 -7.569 -0.228 9.460 1.00 0.00 H new ATOM 0 HH2 TRP B 45 -8.764 -0.668 11.584 1.00 0.00 H new ATOM 1368 N ARG B 46 -7.441 -4.778 5.481 1.00 0.00 N ATOM 1369 CA ARG B 46 -8.627 -4.197 4.884 1.00 0.00 C ATOM 1370 C ARG B 46 -9.526 -5.313 4.364 1.00 0.00 C ATOM 1371 O ARG B 46 -10.718 -5.343 4.663 1.00 0.00 O ATOM 1372 CB ARG B 46 -8.194 -3.268 3.750 1.00 0.00 C ATOM 1373 CG ARG B 46 -9.364 -2.477 3.156 1.00 0.00 C ATOM 1374 CD ARG B 46 -8.883 -1.495 2.086 1.00 0.00 C ATOM 1375 NE ARG B 46 -8.248 -2.189 0.964 1.00 0.00 N ATOM 1376 CZ ARG B 46 -7.581 -1.560 -0.015 1.00 0.00 C ATOM 1377 NH1 ARG B 46 -7.493 -0.222 -0.023 1.00 0.00 N ATOM 1378 NH2 ARG B 46 -6.999 -2.275 -0.988 1.00 0.00 N ATOM 0 H ARG B 46 -6.566 -4.434 5.085 1.00 0.00 H new ATOM 0 HA ARG B 46 -9.188 -3.621 5.620 1.00 0.00 H new ATOM 0 HB2 ARG B 46 -7.442 -2.572 4.122 1.00 0.00 H new ATOM 0 HB3 ARG B 46 -7.722 -3.857 2.963 1.00 0.00 H new ATOM 0 HG2 ARG B 46 -10.088 -3.166 2.722 1.00 0.00 H new ATOM 0 HG3 ARG B 46 -9.877 -1.932 3.948 1.00 0.00 H new ATOM 0 HD2 ARG B 46 -9.728 -0.910 1.722 1.00 0.00 H new ATOM 0 HD3 ARG B 46 -8.176 -0.793 2.527 1.00 0.00 H new ATOM 0 HE ARG B 46 -8.317 -3.206 0.925 1.00 0.00 H new ATOM 0 HH11 ARG B 46 -7.935 0.323 0.718 1.00 0.00 H new ATOM 0 HH12 ARG B 46 -6.984 0.251 -0.770 1.00 0.00 H new ATOM 0 HH21 ARG B 46 -7.064 -3.293 -0.982 1.00 0.00 H new ATOM 0 HH22 ARG B 46 -6.491 -1.801 -1.735 1.00 0.00 H new ATOM 1392 N GLU B 47 -8.948 -6.237 3.593 1.00 0.00 N ATOM 1393 CA GLU B 47 -9.687 -7.356 3.041 1.00 0.00 C ATOM 1394 C GLU B 47 -10.214 -8.224 4.176 1.00 0.00 C ATOM 1395 O GLU B 47 -11.264 -8.849 4.041 1.00 0.00 O ATOM 1396 CB GLU B 47 -8.768 -8.187 2.140 1.00 0.00 C ATOM 1397 CG GLU B 47 -8.279 -7.426 0.903 1.00 0.00 C ATOM 1398 CD GLU B 47 -9.408 -7.079 -0.061 1.00 0.00 C ATOM 1399 OE1 GLU B 47 -10.468 -7.700 -0.007 1.00 0.00 O ATOM 1400 OE2 GLU B 47 -9.143 -6.070 -0.940 1.00 0.00 O ATOM 0 H GLU B 47 -7.960 -6.224 3.340 1.00 0.00 H new ATOM 0 HA GLU B 47 -10.524 -6.982 2.451 1.00 0.00 H new ATOM 0 HB2 GLU B 47 -7.905 -8.517 2.719 1.00 0.00 H new ATOM 0 HB3 GLU B 47 -9.299 -9.083 1.820 1.00 0.00 H new ATOM 0 HG2 GLU B 47 -7.782 -6.509 1.219 1.00 0.00 H new ATOM 0 HG3 GLU B 47 -7.535 -8.028 0.382 1.00 0.00 H new ATOM 1408 N ARG B 48 -9.486 -8.268 5.294 1.00 0.00 N ATOM 1409 CA ARG B 48 -9.878 -9.094 6.419 1.00 0.00 C ATOM 1410 C ARG B 48 -11.262 -8.645 6.885 1.00 0.00 C ATOM 1411 O ARG B 48 -12.194 -9.445 6.931 1.00 0.00 O ATOM 1412 CB ARG B 48 -8.824 -8.957 7.524 1.00 0.00 C ATOM 1413 CG ARG B 48 -8.667 -10.215 8.384 1.00 0.00 C ATOM 1414 CD ARG B 48 -9.960 -10.652 9.071 1.00 0.00 C ATOM 1415 NE ARG B 48 -10.529 -9.582 9.891 1.00 0.00 N ATOM 1416 CZ ARG B 48 -11.605 -9.770 10.668 1.00 0.00 C ATOM 1417 NH1 ARG B 48 -12.204 -10.968 10.702 1.00 0.00 N ATOM 1418 NH2 ARG B 48 -12.080 -8.763 11.413 1.00 0.00 N ATOM 0 H ARG B 48 -8.625 -7.740 5.436 1.00 0.00 H new ATOM 0 HA ARG B 48 -9.935 -10.147 6.143 1.00 0.00 H new ATOM 0 HB2 ARG B 48 -7.863 -8.716 7.070 1.00 0.00 H new ATOM 0 HB3 ARG B 48 -9.092 -8.119 8.167 1.00 0.00 H new ATOM 0 HG2 ARG B 48 -8.305 -11.030 7.758 1.00 0.00 H new ATOM 0 HG3 ARG B 48 -7.906 -10.034 9.143 1.00 0.00 H new ATOM 0 HD2 ARG B 48 -10.686 -10.958 8.318 1.00 0.00 H new ATOM 0 HD3 ARG B 48 -9.763 -11.523 9.696 1.00 0.00 H new ATOM 0 HE ARG B 48 -10.092 -8.661 9.871 1.00 0.00 H new ATOM 0 HH11 ARG B 48 -11.841 -11.736 10.137 1.00 0.00 H new ATOM 0 HH12 ARG B 48 -13.023 -11.112 11.293 1.00 0.00 H new ATOM 0 HH21 ARG B 48 -11.623 -7.852 11.390 1.00 0.00 H new ATOM 0 HH22 ARG B 48 -12.899 -8.908 12.004 1.00 0.00 H new ATOM 1432 N GLN B 49 -11.412 -7.350 7.179 1.00 0.00 N ATOM 1433 CA GLN B 49 -12.705 -6.778 7.503 1.00 0.00 C ATOM 1434 C GLN B 49 -13.655 -7.037 6.342 1.00 0.00 C ATOM 1435 O GLN B 49 -14.860 -7.183 6.534 1.00 0.00 O ATOM 1436 CB GLN B 49 -12.569 -5.270 7.733 1.00 0.00 C ATOM 1437 CG GLN B 49 -11.618 -4.899 8.876 1.00 0.00 C ATOM 1438 CD GLN B 49 -12.081 -5.444 10.221 1.00 0.00 C ATOM 1439 OE1 GLN B 49 -11.338 -6.161 10.887 1.00 0.00 O ATOM 1440 NE2 GLN B 49 -13.306 -5.099 10.623 1.00 0.00 N ATOM 0 H GLN B 49 -10.643 -6.681 7.197 1.00 0.00 H new ATOM 0 HA GLN B 49 -13.093 -7.236 8.413 1.00 0.00 H new ATOM 0 HB2 GLN B 49 -12.216 -4.803 6.814 1.00 0.00 H new ATOM 0 HB3 GLN B 49 -13.554 -4.854 7.944 1.00 0.00 H new ATOM 0 HG2 GLN B 49 -10.622 -5.284 8.655 1.00 0.00 H new ATOM 0 HG3 GLN B 49 -11.534 -3.814 8.937 1.00 0.00 H new ATOM 0 HE21 GLN B 49 -13.886 -4.501 10.035 1.00 0.00 H new ATOM 0 HE22 GLN B 49 -13.662 -5.433 11.519 1.00 0.00 H new ATOM 1449 N ARG B 50 -13.090 -7.100 5.135 1.00 0.00 N ATOM 1450 CA ARG B 50 -13.838 -7.323 3.915 1.00 0.00 C ATOM 1451 C ARG B 50 -14.590 -8.644 4.018 1.00 0.00 C ATOM 1452 O ARG B 50 -15.816 -8.668 3.933 1.00 0.00 O ATOM 1453 CB ARG B 50 -12.844 -7.340 2.753 1.00 0.00 C ATOM 1454 CG ARG B 50 -13.475 -7.111 1.378 1.00 0.00 C ATOM 1455 CD ARG B 50 -14.491 -8.180 0.983 1.00 0.00 C ATOM 1456 NE ARG B 50 -14.707 -8.160 -0.463 1.00 0.00 N ATOM 1457 CZ ARG B 50 -15.563 -8.982 -1.085 1.00 0.00 C ATOM 1458 NH1 ARG B 50 -16.269 -9.874 -0.377 1.00 0.00 N ATOM 1459 NH2 ARG B 50 -15.712 -8.913 -2.415 1.00 0.00 N ATOM 0 H ARG B 50 -12.087 -6.995 4.985 1.00 0.00 H new ATOM 0 HA ARG B 50 -14.572 -6.534 3.751 1.00 0.00 H new ATOM 0 HB2 ARG B 50 -12.089 -6.573 2.925 1.00 0.00 H new ATOM 0 HB3 ARG B 50 -12.327 -8.300 2.747 1.00 0.00 H new ATOM 0 HG2 ARG B 50 -13.964 -6.137 1.370 1.00 0.00 H new ATOM 0 HG3 ARG B 50 -12.686 -7.077 0.627 1.00 0.00 H new ATOM 0 HD2 ARG B 50 -14.135 -9.163 1.291 1.00 0.00 H new ATOM 0 HD3 ARG B 50 -15.434 -8.006 1.502 1.00 0.00 H new ATOM 0 HE ARG B 50 -14.182 -7.489 -1.024 1.00 0.00 H new ATOM 0 HH11 ARG B 50 -16.155 -9.927 0.635 1.00 0.00 H new ATOM 0 HH12 ARG B 50 -16.921 -10.500 -0.850 1.00 0.00 H new ATOM 0 HH21 ARG B 50 -15.174 -8.235 -2.954 1.00 0.00 H new ATOM 0 HH22 ARG B 50 -16.364 -9.539 -2.888 1.00 0.00 H new ATOM 1473 N ALA B 51 -13.852 -9.741 4.205 1.00 0.00 N ATOM 1474 CA ALA B 51 -14.444 -11.060 4.312 1.00 0.00 C ATOM 1475 C ALA B 51 -15.494 -11.066 5.414 1.00 0.00 C ATOM 1476 O ALA B 51 -16.634 -11.461 5.184 1.00 0.00 O ATOM 1477 CB ALA B 51 -13.347 -12.074 4.624 1.00 0.00 C ATOM 0 H ALA B 51 -12.835 -9.732 4.285 1.00 0.00 H new ATOM 0 HA ALA B 51 -14.926 -11.326 3.371 1.00 0.00 H new ATOM 0 HB1 ALA B 51 -13.784 -13.069 4.706 1.00 0.00 H new ATOM 0 HB2 ALA B 51 -12.607 -12.068 3.824 1.00 0.00 H new ATOM 0 HB3 ALA B 51 -12.865 -11.811 5.566 1.00 0.00 H new ATOM 1483 N ALA B 52 -15.107 -10.623 6.613 1.00 0.00 N ATOM 1484 CA ALA B 52 -16.011 -10.581 7.744 1.00 0.00 C ATOM 1485 C ALA B 52 -17.244 -9.764 7.384 1.00 0.00 C ATOM 1486 O ALA B 52 -18.369 -10.234 7.539 1.00 0.00 O ATOM 1487 CB ALA B 52 -15.292 -9.956 8.936 1.00 0.00 C ATOM 0 H ALA B 52 -14.165 -10.288 6.817 1.00 0.00 H new ATOM 0 HA ALA B 52 -16.325 -11.592 8.004 1.00 0.00 H new ATOM 0 HB1 ALA B 52 -15.967 -9.921 9.791 1.00 0.00 H new ATOM 0 HB2 ALA B 52 -14.417 -10.555 9.188 1.00 0.00 H new ATOM 0 HB3 ALA B 52 -14.977 -8.944 8.681 1.00 0.00 H new ATOM 1493 N ALA B 53 -17.030 -8.537 6.904 1.00 0.00 N ATOM 1494 CA ALA B 53 -18.118 -7.652 6.540 1.00 0.00 C ATOM 1495 C ALA B 53 -19.021 -8.337 5.523 1.00 0.00 C ATOM 1496 O ALA B 53 -20.232 -8.408 5.716 1.00 0.00 O ATOM 1497 CB ALA B 53 -17.540 -6.368 5.952 1.00 0.00 C ATOM 0 H ALA B 53 -16.102 -8.139 6.761 1.00 0.00 H new ATOM 0 HA ALA B 53 -18.709 -7.411 7.423 1.00 0.00 H new ATOM 0 HB1 ALA B 53 -18.353 -5.696 5.675 1.00 0.00 H new ATOM 0 HB2 ALA B 53 -16.904 -5.883 6.693 1.00 0.00 H new ATOM 0 HB3 ALA B 53 -16.949 -6.607 5.067 1.00 0.00 H new ATOM 1503 N ALA B 54 -18.427 -8.839 4.438 1.00 0.00 N ATOM 1504 CA ALA B 54 -19.175 -9.494 3.383 1.00 0.00 C ATOM 1505 C ALA B 54 -19.998 -10.635 3.967 1.00 0.00 C ATOM 1506 O ALA B 54 -21.208 -10.694 3.764 1.00 0.00 O ATOM 1507 CB ALA B 54 -18.200 -10.027 2.338 1.00 0.00 C ATOM 0 H ALA B 54 -17.421 -8.799 4.274 1.00 0.00 H new ATOM 0 HA ALA B 54 -19.853 -8.781 2.913 1.00 0.00 H new ATOM 0 HB1 ALA B 54 -18.755 -10.521 1.541 1.00 0.00 H new ATOM 0 HB2 ALA B 54 -17.625 -9.200 1.921 1.00 0.00 H new ATOM 0 HB3 ALA B 54 -17.521 -10.741 2.804 1.00 0.00 H new ATOM 1513 N ARG B 55 -19.337 -11.542 4.690 1.00 0.00 N ATOM 1514 CA ARG B 55 -20.005 -12.682 5.286 1.00 0.00 C ATOM 1515 C ARG B 55 -21.134 -12.188 6.180 1.00 0.00 C ATOM 1516 O ARG B 55 -22.291 -12.511 5.921 1.00 0.00 O ATOM 1517 CB ARG B 55 -18.980 -13.490 6.086 1.00 0.00 C ATOM 1518 CG ARG B 55 -19.565 -14.810 6.603 1.00 0.00 C ATOM 1519 CD ARG B 55 -18.519 -15.613 7.379 1.00 0.00 C ATOM 1520 NE ARG B 55 -17.421 -16.048 6.516 1.00 0.00 N ATOM 1521 CZ ARG B 55 -16.393 -16.783 6.965 1.00 0.00 C ATOM 1522 NH1 ARG B 55 -16.343 -17.148 8.253 1.00 0.00 N ATOM 1523 NH2 ARG B 55 -15.417 -17.152 6.125 1.00 0.00 N ATOM 1524 OXT ARG B 55 -20.760 -11.402 7.230 1.00 0.00 O ATOM 0 H ARG B 55 -18.334 -11.501 4.873 1.00 0.00 H new ATOM 0 HA ARG B 55 -20.433 -13.324 4.517 1.00 0.00 H new ATOM 0 HB2 ARG B 55 -18.114 -13.699 5.458 1.00 0.00 H new ATOM 0 HB3 ARG B 55 -18.627 -12.895 6.929 1.00 0.00 H new ATOM 0 HG2 ARG B 55 -20.420 -14.604 7.247 1.00 0.00 H new ATOM 0 HG3 ARG B 55 -19.932 -15.401 5.764 1.00 0.00 H new ATOM 0 HD2 ARG B 55 -18.123 -15.005 8.192 1.00 0.00 H new ATOM 0 HD3 ARG B 55 -18.992 -16.484 7.833 1.00 0.00 H new ATOM 0 HE ARG B 55 -17.438 -15.781 5.532 1.00 0.00 H new ATOM 0 HH11 ARG B 55 -17.087 -16.867 8.892 1.00 0.00 H new ATOM 0 HH12 ARG B 55 -15.561 -17.707 8.595 1.00 0.00 H new ATOM 0 HH21 ARG B 55 -15.456 -16.874 5.144 1.00 0.00 H new ATOM 0 HH22 ARG B 55 -14.635 -17.711 6.466 1.00 0.00 H new