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 Set 1.1: B 36 GLN : amide:sc= -0.145 X(o=-1.2,f=-1.2) USER MOD Set 1.2: B 40 ASN : amide:sc= -1.04 K(o=-1.2,f=-2.4!) USER MOD Single : B 34 THR OG1 : rot 180:sc= -0.382 USER MOD Single : B 49 GLN : amide:sc= -0.559 X(o=-0.56,f=-0.55) USER MOD ----------------------------------------------------------------- ATOM 1106 N ASP B 33 8.846 1.972 9.632 1.00 0.00 N ATOM 1107 CA ASP B 33 7.806 1.665 8.639 1.00 0.00 C ATOM 1108 C ASP B 33 7.910 2.599 7.449 1.00 0.00 C ATOM 1109 O ASP B 33 8.718 3.524 7.450 1.00 0.00 O ATOM 1110 CB ASP B 33 6.428 1.795 9.286 1.00 0.00 C ATOM 1111 CG ASP B 33 6.306 0.872 10.489 1.00 0.00 C ATOM 1112 OD1 ASP B 33 6.073 1.353 11.595 1.00 0.00 O ATOM 1113 OD2 ASP B 33 6.470 -0.457 10.233 1.00 0.00 O ATOM 0 HA ASP B 33 7.947 0.643 8.286 1.00 0.00 H new ATOM 0 HB2 ASP B 33 6.263 2.827 9.596 1.00 0.00 H new ATOM 0 HB3 ASP B 33 5.655 1.553 8.557 1.00 0.00 H new ATOM 1121 N THR B 34 7.105 2.314 6.423 1.00 0.00 N ATOM 1122 CA THR B 34 7.181 2.989 5.146 1.00 0.00 C ATOM 1123 C THR B 34 5.813 2.937 4.481 1.00 0.00 C ATOM 1124 O THR B 34 5.028 2.035 4.765 1.00 0.00 O ATOM 1125 CB THR B 34 8.263 2.289 4.317 1.00 0.00 C ATOM 1126 OG1 THR B 34 9.467 2.284 5.049 1.00 0.00 O ATOM 1127 CG2 THR B 34 8.522 2.996 2.991 1.00 0.00 C ATOM 0 H THR B 34 6.378 1.600 6.466 1.00 0.00 H new ATOM 0 HA THR B 34 7.450 4.040 5.250 1.00 0.00 H new ATOM 0 HB THR B 34 7.912 1.279 4.107 1.00 0.00 H new ATOM 0 HG1 THR B 34 10.165 1.836 4.527 1.00 0.00 H new ATOM 0 HG21 THR B 34 9.296 2.463 2.439 1.00 0.00 H new ATOM 0 HG22 THR B 34 7.604 3.014 2.403 1.00 0.00 H new ATOM 0 HG23 THR B 34 8.851 4.018 3.182 1.00 0.00 H new ATOM 1135 N ARG B 35 5.525 3.928 3.630 1.00 0.00 N ATOM 1136 CA ARG B 35 4.277 4.025 2.893 1.00 0.00 C ATOM 1137 C ARG B 35 3.961 2.683 2.262 1.00 0.00 C ATOM 1138 O ARG B 35 2.878 2.135 2.457 1.00 0.00 O ATOM 1139 CB ARG B 35 4.399 5.069 1.781 1.00 0.00 C ATOM 1140 CG ARG B 35 4.619 6.478 2.331 1.00 0.00 C ATOM 1141 CD ARG B 35 4.770 7.501 1.204 1.00 0.00 C ATOM 1142 NE ARG B 35 3.521 7.714 0.471 1.00 0.00 N ATOM 1143 CZ ARG B 35 3.134 7.104 -0.660 1.00 0.00 C ATOM 1144 NH1 ARG B 35 3.887 6.169 -1.257 1.00 0.00 N ATOM 1145 NH2 ARG B 35 1.961 7.454 -1.203 1.00 0.00 N ATOM 0 H ARG B 35 6.169 4.695 3.436 1.00 0.00 H new ATOM 0 HA ARG B 35 3.485 4.317 3.582 1.00 0.00 H new ATOM 0 HB2 ARG B 35 5.228 4.803 1.126 1.00 0.00 H new ATOM 0 HB3 ARG B 35 3.495 5.056 1.172 1.00 0.00 H new ATOM 0 HG2 ARG B 35 3.779 6.757 2.967 1.00 0.00 H new ATOM 0 HG3 ARG B 35 5.511 6.490 2.957 1.00 0.00 H new ATOM 0 HD2 ARG B 35 5.109 8.449 1.621 1.00 0.00 H new ATOM 0 HD3 ARG B 35 5.541 7.163 0.512 1.00 0.00 H new ATOM 0 HE ARG B 35 2.875 8.400 0.862 1.00 0.00 H new ATOM 0 HH11 ARG B 35 4.784 5.902 -0.852 1.00 0.00 H new ATOM 0 HH12 ARG B 35 3.563 5.725 -2.116 1.00 0.00 H new ATOM 0 HH21 ARG B 35 1.386 8.169 -0.757 1.00 0.00 H new ATOM 0 HH22 ARG B 35 1.643 7.006 -2.062 1.00 0.00 H new ATOM 1159 N GLN B 36 4.926 2.161 1.506 1.00 0.00 N ATOM 1160 CA GLN B 36 4.790 0.908 0.819 1.00 0.00 C ATOM 1161 C GLN B 36 4.445 -0.182 1.824 1.00 0.00 C ATOM 1162 O GLN B 36 3.435 -0.865 1.674 1.00 0.00 O ATOM 1163 CB GLN B 36 6.115 0.654 0.103 1.00 0.00 C ATOM 1164 CG GLN B 36 5.996 -0.427 -0.957 1.00 0.00 C ATOM 1165 CD GLN B 36 5.164 0.018 -2.154 1.00 0.00 C ATOM 1166 OE1 GLN B 36 4.040 -0.445 -2.334 1.00 0.00 O ATOM 1167 NE2 GLN B 36 5.720 0.913 -2.975 1.00 0.00 N ATOM 0 H GLN B 36 5.829 2.613 1.361 1.00 0.00 H new ATOM 0 HA GLN B 36 3.984 0.918 0.085 1.00 0.00 H new ATOM 0 HB2 GLN B 36 6.459 1.579 -0.361 1.00 0.00 H new ATOM 0 HB3 GLN B 36 6.871 0.363 0.833 1.00 0.00 H new ATOM 0 HG2 GLN B 36 6.992 -0.710 -1.296 1.00 0.00 H new ATOM 0 HG3 GLN B 36 5.545 -1.316 -0.516 1.00 0.00 H new ATOM 0 HE21 GLN B 36 6.657 1.268 -2.783 1.00 0.00 H new ATOM 0 HE22 GLN B 36 5.208 1.241 -3.794 1.00 0.00 H new ATOM 1176 N ALA B 37 5.260 -0.317 2.872 1.00 0.00 N ATOM 1177 CA ALA B 37 4.992 -1.265 3.933 1.00 0.00 C ATOM 1178 C ALA B 37 3.655 -0.936 4.583 1.00 0.00 C ATOM 1179 O ALA B 37 2.856 -1.831 4.851 1.00 0.00 O ATOM 1180 CB ALA B 37 6.119 -1.195 4.958 1.00 0.00 C ATOM 0 H ALA B 37 6.114 0.226 3.001 1.00 0.00 H new ATOM 0 HA ALA B 37 4.941 -2.276 3.529 1.00 0.00 H new ATOM 0 HB1 ALA B 37 5.925 -1.906 5.761 1.00 0.00 H new ATOM 0 HB2 ALA B 37 7.065 -1.441 4.476 1.00 0.00 H new ATOM 0 HB3 ALA B 37 6.173 -0.188 5.371 1.00 0.00 H new ATOM 1186 N ARG B 38 3.409 0.353 4.829 1.00 0.00 N ATOM 1187 CA ARG B 38 2.176 0.801 5.447 1.00 0.00 C ATOM 1188 C ARG B 38 0.991 0.306 4.627 1.00 0.00 C ATOM 1189 O ARG B 38 0.121 -0.388 5.148 1.00 0.00 O ATOM 1190 CB ARG B 38 2.191 2.331 5.517 1.00 0.00 C ATOM 1191 CG ARG B 38 0.903 2.968 6.054 1.00 0.00 C ATOM 1192 CD ARG B 38 0.508 2.468 7.444 1.00 0.00 C ATOM 1193 NE ARG B 38 -0.242 1.214 7.374 1.00 0.00 N ATOM 1194 CZ ARG B 38 -0.771 0.620 8.453 1.00 0.00 C ATOM 1195 NH1 ARG B 38 -0.626 1.173 9.665 1.00 0.00 N ATOM 1196 NH2 ARG B 38 -1.445 -0.529 8.316 1.00 0.00 N ATOM 0 H ARG B 38 4.060 1.105 4.604 1.00 0.00 H new ATOM 0 HA ARG B 38 2.086 0.400 6.456 1.00 0.00 H new ATOM 0 HB2 ARG B 38 3.023 2.643 6.148 1.00 0.00 H new ATOM 0 HB3 ARG B 38 2.384 2.724 4.519 1.00 0.00 H new ATOM 0 HG2 ARG B 38 1.029 4.050 6.088 1.00 0.00 H new ATOM 0 HG3 ARG B 38 0.089 2.764 5.358 1.00 0.00 H new ATOM 0 HD2 ARG B 38 1.404 2.323 8.047 1.00 0.00 H new ATOM 0 HD3 ARG B 38 -0.095 3.225 7.946 1.00 0.00 H new ATOM 0 HE ARG B 38 -0.368 0.772 6.463 1.00 0.00 H new ATOM 0 HH11 ARG B 38 -0.112 2.048 9.768 1.00 0.00 H new ATOM 0 HH12 ARG B 38 -1.030 0.719 10.484 1.00 0.00 H new ATOM 0 HH21 ARG B 38 -1.554 -0.949 7.393 1.00 0.00 H new ATOM 0 HH22 ARG B 38 -1.849 -0.984 9.135 1.00 0.00 H new ATOM 1210 N ARG B 39 0.954 0.678 3.345 1.00 0.00 N ATOM 1211 CA ARG B 39 -0.156 0.330 2.479 1.00 0.00 C ATOM 1212 C ARG B 39 -0.317 -1.183 2.443 1.00 0.00 C ATOM 1213 O ARG B 39 -1.411 -1.698 2.658 1.00 0.00 O ATOM 1214 CB ARG B 39 0.104 0.864 1.069 1.00 0.00 C ATOM 1215 CG ARG B 39 0.134 2.397 1.041 1.00 0.00 C ATOM 1216 CD ARG B 39 0.333 2.925 -0.382 1.00 0.00 C ATOM 1217 NE ARG B 39 -0.794 2.586 -1.257 1.00 0.00 N ATOM 1218 CZ ARG B 39 -1.989 3.196 -1.227 1.00 0.00 C ATOM 1219 NH1 ARG B 39 -2.231 4.193 -0.365 1.00 0.00 N ATOM 1220 NH2 ARG B 39 -2.954 2.802 -2.070 1.00 0.00 N ATOM 0 H ARG B 39 1.687 1.222 2.890 1.00 0.00 H new ATOM 0 HA ARG B 39 -1.072 0.778 2.864 1.00 0.00 H new ATOM 0 HB2 ARG B 39 1.053 0.474 0.701 1.00 0.00 H new ATOM 0 HB3 ARG B 39 -0.672 0.503 0.394 1.00 0.00 H new ATOM 0 HG2 ARG B 39 -0.798 2.788 1.449 1.00 0.00 H new ATOM 0 HG3 ARG B 39 0.939 2.759 1.681 1.00 0.00 H new ATOM 0 HD2 ARG B 39 0.456 4.008 -0.353 1.00 0.00 H new ATOM 0 HD3 ARG B 39 1.252 2.511 -0.797 1.00 0.00 H new ATOM 0 HE ARG B 39 -0.660 1.835 -1.935 1.00 0.00 H new ATOM 0 HH11 ARG B 39 -1.502 4.498 0.280 1.00 0.00 H new ATOM 0 HH12 ARG B 39 -3.144 4.647 -0.354 1.00 0.00 H new ATOM 0 HH21 ARG B 39 -2.777 2.043 -2.728 1.00 0.00 H new ATOM 0 HH22 ARG B 39 -3.865 3.261 -2.053 1.00 0.00 H new ATOM 1234 N ASN B 40 0.777 -1.896 2.170 1.00 0.00 N ATOM 1235 CA ASN B 40 0.748 -3.341 2.095 1.00 0.00 C ATOM 1236 C ASN B 40 0.227 -3.913 3.410 1.00 0.00 C ATOM 1237 O ASN B 40 -0.638 -4.788 3.400 1.00 0.00 O ATOM 1238 CB ASN B 40 2.160 -3.837 1.785 1.00 0.00 C ATOM 1239 CG ASN B 40 2.637 -3.276 0.447 1.00 0.00 C ATOM 1240 OD1 ASN B 40 1.840 -2.773 -0.341 1.00 0.00 O ATOM 1241 ND2 ASN B 40 3.947 -3.337 0.202 1.00 0.00 N ATOM 0 H ASN B 40 1.694 -1.485 1.998 1.00 0.00 H new ATOM 0 HA ASN B 40 0.077 -3.674 1.303 1.00 0.00 H new ATOM 0 HB2 ASN B 40 2.842 -3.532 2.579 1.00 0.00 H new ATOM 0 HB3 ASN B 40 2.172 -4.927 1.755 1.00 0.00 H new ATOM 0 HD21 ASN B 40 4.321 -2.957 -0.667 1.00 0.00 H new ATOM 0 HD22 ASN B 40 4.574 -3.764 0.884 1.00 0.00 H new ATOM 1248 N ARG B 41 0.727 -3.414 4.545 1.00 0.00 N ATOM 1249 CA ARG B 41 0.268 -3.911 5.827 1.00 0.00 C ATOM 1250 C ARG B 41 -1.211 -3.572 5.982 1.00 0.00 C ATOM 1251 O ARG B 41 -1.992 -4.376 6.490 1.00 0.00 O ATOM 1252 CB ARG B 41 1.083 -3.277 6.957 1.00 0.00 C ATOM 1253 CG ARG B 41 0.772 -3.955 8.299 1.00 0.00 C ATOM 1254 CD ARG B 41 1.494 -3.270 9.455 1.00 0.00 C ATOM 1255 NE ARG B 41 2.946 -3.360 9.315 1.00 0.00 N ATOM 1256 CZ ARG B 41 3.780 -2.797 10.198 1.00 0.00 C ATOM 1257 NH1 ARG B 41 3.285 -2.122 11.244 1.00 0.00 N ATOM 1258 NH2 ARG B 41 5.105 -2.910 10.036 1.00 0.00 N ATOM 0 H ARG B 41 1.435 -2.681 4.594 1.00 0.00 H new ATOM 0 HA ARG B 41 0.401 -4.992 5.876 1.00 0.00 H new ATOM 0 HB2 ARG B 41 2.147 -3.365 6.738 1.00 0.00 H new ATOM 0 HB3 ARG B 41 0.858 -2.212 7.021 1.00 0.00 H new ATOM 0 HG2 ARG B 41 -0.303 -3.934 8.477 1.00 0.00 H new ATOM 0 HG3 ARG B 41 1.067 -5.003 8.255 1.00 0.00 H new ATOM 0 HD2 ARG B 41 1.197 -2.222 9.500 1.00 0.00 H new ATOM 0 HD3 ARG B 41 1.190 -3.728 10.396 1.00 0.00 H new ATOM 0 HE ARG B 41 3.336 -3.867 8.520 1.00 0.00 H new ATOM 0 HH11 ARG B 41 2.276 -2.038 11.366 1.00 0.00 H new ATOM 0 HH12 ARG B 41 3.917 -1.692 11.919 1.00 0.00 H new ATOM 0 HH21 ARG B 41 5.479 -3.425 9.239 1.00 0.00 H new ATOM 0 HH22 ARG B 41 5.740 -2.481 10.709 1.00 0.00 H new ATOM 1272 N ARG B 42 -1.593 -2.363 5.568 1.00 0.00 N ATOM 1273 CA ARG B 42 -2.949 -1.903 5.772 1.00 0.00 C ATOM 1274 C ARG B 42 -3.895 -2.743 4.926 1.00 0.00 C ATOM 1275 O ARG B 42 -5.013 -3.031 5.346 1.00 0.00 O ATOM 1276 CB ARG B 42 -3.027 -0.423 5.392 1.00 0.00 C ATOM 1277 CG ARG B 42 -4.393 0.190 5.727 1.00 0.00 C ATOM 1278 CD ARG B 42 -4.418 1.690 5.420 1.00 0.00 C ATOM 1279 NE ARG B 42 -4.146 1.964 4.006 1.00 0.00 N ATOM 1280 CZ ARG B 42 -5.020 1.754 3.011 1.00 0.00 C ATOM 1281 NH1 ARG B 42 -6.254 1.300 3.268 1.00 0.00 N ATOM 1282 NH2 ARG B 42 -4.656 2.000 1.745 1.00 0.00 N ATOM 0 H ARG B 42 -0.982 -1.697 5.095 1.00 0.00 H new ATOM 0 HA ARG B 42 -3.242 -2.011 6.816 1.00 0.00 H new ATOM 0 HB2 ARG B 42 -2.245 0.127 5.917 1.00 0.00 H new ATOM 0 HB3 ARG B 42 -2.833 -0.313 4.325 1.00 0.00 H new ATOM 0 HG2 ARG B 42 -5.171 -0.314 5.154 1.00 0.00 H new ATOM 0 HG3 ARG B 42 -4.618 0.028 6.781 1.00 0.00 H new ATOM 0 HD2 ARG B 42 -5.392 2.099 5.688 1.00 0.00 H new ATOM 0 HD3 ARG B 42 -3.678 2.199 6.037 1.00 0.00 H new ATOM 0 HE ARG B 42 -3.230 2.340 3.762 1.00 0.00 H new ATOM 0 HH11 ARG B 42 -6.538 1.110 4.229 1.00 0.00 H new ATOM 0 HH12 ARG B 42 -6.910 1.144 2.502 1.00 0.00 H new ATOM 0 HH21 ARG B 42 -3.718 2.345 1.542 1.00 0.00 H new ATOM 0 HH22 ARG B 42 -5.317 1.842 0.984 1.00 0.00 H new ATOM 1296 N ARG B 43 -3.442 -3.138 3.734 1.00 0.00 N ATOM 1297 CA ARG B 43 -4.265 -3.878 2.797 1.00 0.00 C ATOM 1298 C ARG B 43 -4.628 -5.239 3.384 1.00 0.00 C ATOM 1299 O ARG B 43 -5.585 -5.859 2.929 1.00 0.00 O ATOM 1300 CB ARG B 43 -3.488 -4.023 1.488 1.00 0.00 C ATOM 1301 CG ARG B 43 -4.263 -4.778 0.401 1.00 0.00 C ATOM 1302 CD ARG B 43 -3.775 -6.219 0.251 1.00 0.00 C ATOM 1303 NE ARG B 43 -2.442 -6.262 -0.352 1.00 0.00 N ATOM 1304 CZ ARG B 43 -1.788 -7.404 -0.599 1.00 0.00 C ATOM 1305 NH1 ARG B 43 -2.350 -8.580 -0.286 1.00 0.00 N ATOM 1306 NH2 ARG B 43 -0.573 -7.369 -1.161 1.00 0.00 N ATOM 0 H ARG B 43 -2.497 -2.951 3.400 1.00 0.00 H new ATOM 0 HA ARG B 43 -5.197 -3.348 2.603 1.00 0.00 H new ATOM 0 HB2 ARG B 43 -3.228 -3.032 1.117 1.00 0.00 H new ATOM 0 HB3 ARG B 43 -2.552 -4.545 1.686 1.00 0.00 H new ATOM 0 HG2 ARG B 43 -5.325 -4.778 0.646 1.00 0.00 H new ATOM 0 HG3 ARG B 43 -4.155 -4.257 -0.550 1.00 0.00 H new ATOM 0 HD2 ARG B 43 -3.752 -6.702 1.228 1.00 0.00 H new ATOM 0 HD3 ARG B 43 -4.475 -6.781 -0.366 1.00 0.00 H new ATOM 0 HE ARG B 43 -1.990 -5.381 -0.595 1.00 0.00 H new ATOM 0 HH11 ARG B 43 -3.276 -8.605 0.140 1.00 0.00 H new ATOM 0 HH12 ARG B 43 -1.851 -9.450 -0.474 1.00 0.00 H new ATOM 0 HH21 ARG B 43 -0.147 -6.473 -1.400 1.00 0.00 H new ATOM 0 HH22 ARG B 43 -0.073 -8.238 -1.350 1.00 0.00 H new ATOM 1320 N ARG B 44 -3.896 -5.696 4.406 1.00 0.00 N ATOM 1321 CA ARG B 44 -4.282 -6.902 5.126 1.00 0.00 C ATOM 1322 C ARG B 44 -5.504 -6.595 5.969 1.00 0.00 C ATOM 1323 O ARG B 44 -6.551 -7.214 5.794 1.00 0.00 O ATOM 1324 CB ARG B 44 -3.142 -7.386 6.032 1.00 0.00 C ATOM 1325 CG ARG B 44 -1.761 -7.458 5.377 1.00 0.00 C ATOM 1326 CD ARG B 44 -1.735 -8.323 4.117 1.00 0.00 C ATOM 1327 NE ARG B 44 -0.421 -8.274 3.488 1.00 0.00 N ATOM 1328 CZ ARG B 44 -0.195 -8.814 2.285 1.00 0.00 C ATOM 1329 NH1 ARG B 44 -1.060 -9.700 1.776 1.00 0.00 N ATOM 1330 NH2 ARG B 44 0.891 -8.472 1.584 1.00 0.00 N ATOM 0 H ARG B 44 -3.043 -5.251 4.746 1.00 0.00 H new ATOM 0 HA ARG B 44 -4.505 -7.690 4.407 1.00 0.00 H new ATOM 0 HB2 ARG B 44 -3.081 -6.722 6.895 1.00 0.00 H new ATOM 0 HB3 ARG B 44 -3.397 -8.376 6.409 1.00 0.00 H new ATOM 0 HG2 ARG B 44 -1.433 -6.450 5.124 1.00 0.00 H new ATOM 0 HG3 ARG B 44 -1.045 -7.855 6.097 1.00 0.00 H new ATOM 0 HD2 ARG B 44 -1.984 -9.353 4.371 1.00 0.00 H new ATOM 0 HD3 ARG B 44 -2.493 -7.976 3.415 1.00 0.00 H new ATOM 0 HE ARG B 44 0.347 -7.816 3.978 1.00 0.00 H new ATOM 0 HH11 ARG B 44 -1.891 -9.963 2.305 1.00 0.00 H new ATOM 0 HH12 ARG B 44 -0.888 -10.112 0.859 1.00 0.00 H new ATOM 0 HH21 ARG B 44 1.553 -7.796 1.966 1.00 0.00 H new ATOM 0 HH22 ARG B 44 1.058 -8.887 0.667 1.00 0.00 H new ATOM 1344 N TRP B 45 -5.373 -5.627 6.873 1.00 0.00 N ATOM 1345 CA TRP B 45 -6.506 -5.179 7.654 1.00 0.00 C ATOM 1346 C TRP B 45 -7.599 -4.692 6.713 1.00 0.00 C ATOM 1347 O TRP B 45 -8.780 -4.924 6.959 1.00 0.00 O ATOM 1348 CB TRP B 45 -6.053 -4.062 8.584 1.00 0.00 C ATOM 1349 CG TRP B 45 -7.154 -3.378 9.327 1.00 0.00 C ATOM 1350 CD1 TRP B 45 -7.927 -3.943 10.279 1.00 0.00 C ATOM 1351 CD2 TRP B 45 -7.619 -2.001 9.204 1.00 0.00 C ATOM 1352 NE1 TRP B 45 -8.817 -3.012 10.773 1.00 0.00 N ATOM 1353 CE2 TRP B 45 -8.658 -1.790 10.149 1.00 0.00 C ATOM 1354 CE3 TRP B 45 -7.274 -0.911 8.383 1.00 0.00 C ATOM 1355 CZ2 TRP B 45 -9.296 -0.556 10.297 1.00 0.00 C ATOM 1356 CZ3 TRP B 45 -7.904 0.332 8.529 1.00 0.00 C ATOM 1357 CH2 TRP B 45 -8.895 0.519 9.498 1.00 0.00 C ATOM 0 H TRP B 45 -4.497 -5.145 7.077 1.00 0.00 H new ATOM 0 HA TRP B 45 -6.904 -5.997 8.255 1.00 0.00 H new ATOM 0 HB2 TRP B 45 -5.348 -4.474 9.306 1.00 0.00 H new ATOM 0 HB3 TRP B 45 -5.512 -3.318 7.999 1.00 0.00 H new ATOM 0 HD1 TRP B 45 -7.859 -4.970 10.605 1.00 0.00 H new ATOM 0 HE1 TRP B 45 -9.503 -3.201 11.504 1.00 0.00 H new ATOM 0 HE3 TRP B 45 -6.511 -1.035 7.628 1.00 0.00 H new ATOM 0 HZ2 TRP B 45 -10.089 -0.434 11.020 1.00 0.00 H new ATOM 0 HZ3 TRP B 45 -7.622 1.153 7.887 1.00 0.00 H new ATOM 0 HH2 TRP B 45 -9.349 1.490 9.629 1.00 0.00 H new ATOM 1368 N ARG B 46 -7.201 -4.045 5.616 1.00 0.00 N ATOM 1369 CA ARG B 46 -8.132 -3.627 4.588 1.00 0.00 C ATOM 1370 C ARG B 46 -8.916 -4.842 4.106 1.00 0.00 C ATOM 1371 O ARG B 46 -10.062 -5.047 4.500 1.00 0.00 O ATOM 1372 CB ARG B 46 -7.341 -2.992 3.439 1.00 0.00 C ATOM 1373 CG ARG B 46 -8.244 -2.522 2.295 1.00 0.00 C ATOM 1374 CD ARG B 46 -7.430 -1.852 1.190 1.00 0.00 C ATOM 1375 NE ARG B 46 -8.299 -1.532 0.059 1.00 0.00 N ATOM 1376 CZ ARG B 46 -7.850 -1.094 -1.125 1.00 0.00 C ATOM 1377 NH1 ARG B 46 -6.539 -0.902 -1.321 1.00 0.00 N ATOM 1378 NH2 ARG B 46 -8.716 -0.849 -2.120 1.00 0.00 N ATOM 0 H ARG B 46 -6.229 -3.801 5.424 1.00 0.00 H new ATOM 0 HA ARG B 46 -8.837 -2.893 4.978 1.00 0.00 H new ATOM 0 HB2 ARG B 46 -6.771 -2.144 3.819 1.00 0.00 H new ATOM 0 HB3 ARG B 46 -6.620 -3.714 3.056 1.00 0.00 H new ATOM 0 HG2 ARG B 46 -8.788 -3.373 1.885 1.00 0.00 H new ATOM 0 HG3 ARG B 46 -8.987 -1.823 2.678 1.00 0.00 H new ATOM 0 HD2 ARG B 46 -6.963 -0.943 1.570 1.00 0.00 H new ATOM 0 HD3 ARG B 46 -6.626 -2.513 0.867 1.00 0.00 H new ATOM 0 HE ARG B 46 -9.305 -1.649 0.178 1.00 0.00 H new ATOM 0 HH11 ARG B 46 -5.878 -1.089 -0.567 1.00 0.00 H new ATOM 0 HH12 ARG B 46 -6.202 -0.568 -2.224 1.00 0.00 H new ATOM 0 HH21 ARG B 46 -9.715 -0.996 -1.975 1.00 0.00 H new ATOM 0 HH22 ARG B 46 -8.376 -0.516 -3.022 1.00 0.00 H new ATOM 1392 N GLU B 47 -8.288 -5.633 3.235 1.00 0.00 N ATOM 1393 CA GLU B 47 -8.892 -6.811 2.645 1.00 0.00 C ATOM 1394 C GLU B 47 -9.406 -7.713 3.756 1.00 0.00 C ATOM 1395 O GLU B 47 -10.464 -8.325 3.621 1.00 0.00 O ATOM 1396 CB GLU B 47 -7.834 -7.522 1.797 1.00 0.00 C ATOM 1397 CG GLU B 47 -8.367 -8.787 1.121 1.00 0.00 C ATOM 1398 CD GLU B 47 -8.657 -9.898 2.121 1.00 0.00 C ATOM 1399 OE1 GLU B 47 -9.782 -10.391 2.158 1.00 0.00 O ATOM 1400 OE2 GLU B 47 -7.614 -10.283 2.910 1.00 0.00 O ATOM 0 H GLU B 47 -7.333 -5.464 2.920 1.00 0.00 H new ATOM 0 HA GLU B 47 -9.734 -6.543 2.006 1.00 0.00 H new ATOM 0 HB2 GLU B 47 -7.465 -6.836 1.034 1.00 0.00 H new ATOM 0 HB3 GLU B 47 -6.985 -7.783 2.428 1.00 0.00 H new ATOM 0 HG2 GLU B 47 -9.278 -8.547 0.573 1.00 0.00 H new ATOM 0 HG3 GLU B 47 -7.639 -9.140 0.390 1.00 0.00 H new ATOM 1408 N ARG B 48 -8.654 -7.763 4.859 1.00 0.00 N ATOM 1409 CA ARG B 48 -8.974 -8.569 6.022 1.00 0.00 C ATOM 1410 C ARG B 48 -10.427 -8.353 6.426 1.00 0.00 C ATOM 1411 O ARG B 48 -11.214 -9.298 6.417 1.00 0.00 O ATOM 1412 CB ARG B 48 -8.022 -8.169 7.152 1.00 0.00 C ATOM 1413 CG ARG B 48 -8.329 -8.817 8.505 1.00 0.00 C ATOM 1414 CD ARG B 48 -8.433 -10.338 8.413 1.00 0.00 C ATOM 1415 NE ARG B 48 -8.356 -10.939 9.745 1.00 0.00 N ATOM 1416 CZ ARG B 48 -8.525 -12.251 9.961 1.00 0.00 C ATOM 1417 NH1 ARG B 48 -8.772 -13.074 8.933 1.00 0.00 N ATOM 1418 NH2 ARG B 48 -8.446 -12.740 11.206 1.00 0.00 N ATOM 0 H ARG B 48 -7.790 -7.231 4.962 1.00 0.00 H new ATOM 0 HA ARG B 48 -8.851 -9.629 5.799 1.00 0.00 H new ATOM 0 HB2 ARG B 48 -7.004 -8.430 6.861 1.00 0.00 H new ATOM 0 HB3 ARG B 48 -8.052 -7.086 7.268 1.00 0.00 H new ATOM 0 HG2 ARG B 48 -7.548 -8.552 9.217 1.00 0.00 H new ATOM 0 HG3 ARG B 48 -9.265 -8.415 8.893 1.00 0.00 H new ATOM 0 HD2 ARG B 48 -9.373 -10.616 7.936 1.00 0.00 H new ATOM 0 HD3 ARG B 48 -7.630 -10.726 7.786 1.00 0.00 H new ATOM 0 HE ARG B 48 -8.166 -10.333 10.543 1.00 0.00 H new ATOM 0 HH11 ARG B 48 -8.832 -12.702 7.985 1.00 0.00 H new ATOM 0 HH12 ARG B 48 -8.900 -14.072 9.098 1.00 0.00 H new ATOM 0 HH21 ARG B 48 -8.257 -12.114 11.989 1.00 0.00 H new ATOM 0 HH22 ARG B 48 -8.575 -13.738 11.371 1.00 0.00 H new ATOM 1432 N GLN B 49 -10.787 -7.114 6.776 1.00 0.00 N ATOM 1433 CA GLN B 49 -12.148 -6.814 7.177 1.00 0.00 C ATOM 1434 C GLN B 49 -13.059 -6.806 5.956 1.00 0.00 C ATOM 1435 O GLN B 49 -14.278 -6.870 6.101 1.00 0.00 O ATOM 1436 CB GLN B 49 -12.185 -5.455 7.880 1.00 0.00 C ATOM 1437 CG GLN B 49 -11.373 -5.464 9.182 1.00 0.00 C ATOM 1438 CD GLN B 49 -11.636 -4.224 10.032 1.00 0.00 C ATOM 1439 OE1 GLN B 49 -11.538 -4.289 11.255 1.00 0.00 O ATOM 1440 NE2 GLN B 49 -11.981 -3.099 9.402 1.00 0.00 N ATOM 0 H GLN B 49 -10.154 -6.314 6.787 1.00 0.00 H new ATOM 0 HA GLN B 49 -12.501 -7.580 7.867 1.00 0.00 H new ATOM 0 HB2 GLN B 49 -11.791 -4.689 7.212 1.00 0.00 H new ATOM 0 HB3 GLN B 49 -13.219 -5.187 8.098 1.00 0.00 H new ATOM 0 HG2 GLN B 49 -11.621 -6.356 9.757 1.00 0.00 H new ATOM 0 HG3 GLN B 49 -10.311 -5.522 8.946 1.00 0.00 H new ATOM 0 HE21 GLN B 49 -12.052 -3.085 8.385 1.00 0.00 H new ATOM 0 HE22 GLN B 49 -12.174 -2.253 9.938 1.00 0.00 H new ATOM 1449 N ARG B 50 -12.483 -6.760 4.751 1.00 0.00 N ATOM 1450 CA ARG B 50 -13.275 -6.873 3.542 1.00 0.00 C ATOM 1451 C ARG B 50 -14.013 -8.204 3.577 1.00 0.00 C ATOM 1452 O ARG B 50 -15.185 -8.283 3.215 1.00 0.00 O ATOM 1453 CB ARG B 50 -12.349 -6.782 2.326 1.00 0.00 C ATOM 1454 CG ARG B 50 -13.029 -7.050 0.976 1.00 0.00 C ATOM 1455 CD ARG B 50 -14.264 -6.184 0.713 1.00 0.00 C ATOM 1456 NE ARG B 50 -13.995 -4.765 0.948 1.00 0.00 N ATOM 1457 CZ ARG B 50 -14.946 -3.823 0.887 1.00 0.00 C ATOM 1458 NH1 ARG B 50 -16.210 -4.161 0.597 1.00 0.00 N ATOM 1459 NH2 ARG B 50 -14.633 -2.541 1.115 1.00 0.00 N ATOM 0 H ARG B 50 -11.481 -6.646 4.596 1.00 0.00 H new ATOM 0 HA ARG B 50 -14.005 -6.066 3.473 1.00 0.00 H new ATOM 0 HB2 ARG B 50 -11.903 -5.788 2.301 1.00 0.00 H new ATOM 0 HB3 ARG B 50 -11.534 -7.494 2.454 1.00 0.00 H new ATOM 0 HG2 ARG B 50 -12.306 -6.883 0.178 1.00 0.00 H new ATOM 0 HG3 ARG B 50 -13.319 -8.100 0.930 1.00 0.00 H new ATOM 0 HD2 ARG B 50 -14.594 -6.325 -0.316 1.00 0.00 H new ATOM 0 HD3 ARG B 50 -15.080 -6.510 1.357 1.00 0.00 H new ATOM 0 HE ARG B 50 -13.041 -4.480 1.168 1.00 0.00 H new ATOM 0 HH11 ARG B 50 -16.450 -5.137 0.422 1.00 0.00 H new ATOM 0 HH12 ARG B 50 -16.932 -3.442 0.551 1.00 0.00 H new ATOM 0 HH21 ARG B 50 -13.671 -2.282 1.335 1.00 0.00 H new ATOM 0 HH22 ARG B 50 -15.356 -1.823 1.069 1.00 0.00 H new ATOM 1473 N ALA B 51 -13.322 -9.251 4.034 1.00 0.00 N ATOM 1474 CA ALA B 51 -13.903 -10.574 4.137 1.00 0.00 C ATOM 1475 C ALA B 51 -14.972 -10.584 5.222 1.00 0.00 C ATOM 1476 O ALA B 51 -16.048 -11.145 5.024 1.00 0.00 O ATOM 1477 CB ALA B 51 -12.803 -11.577 4.471 1.00 0.00 C ATOM 0 H ALA B 51 -12.350 -9.197 4.339 1.00 0.00 H new ATOM 0 HA ALA B 51 -14.366 -10.849 3.189 1.00 0.00 H new ATOM 0 HB1 ALA B 51 -13.233 -12.576 4.550 1.00 0.00 H new ATOM 0 HB2 ALA B 51 -12.050 -11.567 3.683 1.00 0.00 H new ATOM 0 HB3 ALA B 51 -12.339 -11.306 5.419 1.00 0.00 H new ATOM 1483 N ALA B 52 -14.676 -9.966 6.369 1.00 0.00 N ATOM 1484 CA ALA B 52 -15.606 -9.942 7.482 1.00 0.00 C ATOM 1485 C ALA B 52 -16.930 -9.342 7.030 1.00 0.00 C ATOM 1486 O ALA B 52 -17.984 -9.941 7.229 1.00 0.00 O ATOM 1487 CB ALA B 52 -15.017 -9.109 8.617 1.00 0.00 C ATOM 0 H ALA B 52 -13.797 -9.478 6.543 1.00 0.00 H new ATOM 0 HA ALA B 52 -15.779 -10.959 7.835 1.00 0.00 H new ATOM 0 HB1 ALA B 52 -15.715 -9.090 9.454 1.00 0.00 H new ATOM 0 HB2 ALA B 52 -14.074 -9.550 8.940 1.00 0.00 H new ATOM 0 HB3 ALA B 52 -14.841 -8.091 8.268 1.00 0.00 H new ATOM 1493 N ALA B 53 -16.874 -8.157 6.417 1.00 0.00 N ATOM 1494 CA ALA B 53 -18.065 -7.485 5.939 1.00 0.00 C ATOM 1495 C ALA B 53 -18.802 -8.389 4.963 1.00 0.00 C ATOM 1496 O ALA B 53 -19.998 -8.630 5.118 1.00 0.00 O ATOM 1497 CB ALA B 53 -17.662 -6.182 5.254 1.00 0.00 C ATOM 0 H ALA B 53 -16.007 -7.648 6.244 1.00 0.00 H new ATOM 0 HA ALA B 53 -18.727 -7.260 6.775 1.00 0.00 H new ATOM 0 HB1 ALA B 53 -18.554 -5.671 4.892 1.00 0.00 H new ATOM 0 HB2 ALA B 53 -17.141 -5.542 5.967 1.00 0.00 H new ATOM 0 HB3 ALA B 53 -17.003 -6.401 4.414 1.00 0.00 H new ATOM 1503 N ALA B 54 -18.085 -8.889 3.954 1.00 0.00 N ATOM 1504 CA ALA B 54 -18.670 -9.744 2.941 1.00 0.00 C ATOM 1505 C ALA B 54 -19.338 -10.942 3.601 1.00 0.00 C ATOM 1506 O ALA B 54 -20.519 -11.198 3.374 1.00 0.00 O ATOM 1507 CB ALA B 54 -17.573 -10.209 1.987 1.00 0.00 C ATOM 0 H ALA B 54 -17.089 -8.709 3.824 1.00 0.00 H new ATOM 0 HA ALA B 54 -19.424 -9.191 2.381 1.00 0.00 H new ATOM 0 HB1 ALA B 54 -18.006 -10.853 1.221 1.00 0.00 H new ATOM 0 HB2 ALA B 54 -17.111 -9.343 1.514 1.00 0.00 H new ATOM 0 HB3 ALA B 54 -16.818 -10.764 2.544 1.00 0.00 H new ATOM 1513 N ARG B 55 -18.580 -11.678 4.417 1.00 0.00 N ATOM 1514 CA ARG B 55 -19.095 -12.852 5.094 1.00 0.00 C ATOM 1515 C ARG B 55 -20.319 -12.459 5.912 1.00 0.00 C ATOM 1516 O ARG B 55 -21.404 -12.977 5.657 1.00 0.00 O ATOM 1517 CB ARG B 55 -17.995 -13.429 5.989 1.00 0.00 C ATOM 1518 CG ARG B 55 -18.397 -14.777 6.600 1.00 0.00 C ATOM 1519 CD ARG B 55 -17.286 -15.340 7.490 1.00 0.00 C ATOM 1520 NE ARG B 55 -16.068 -15.635 6.730 1.00 0.00 N ATOM 1521 CZ ARG B 55 -15.913 -16.701 5.929 1.00 0.00 C ATOM 1522 NH1 ARG B 55 -16.906 -17.586 5.765 1.00 0.00 N ATOM 1523 NH2 ARG B 55 -14.752 -16.881 5.285 1.00 0.00 N ATOM 1524 OXT ARG B 55 -20.106 -11.536 6.893 1.00 0.00 O ATOM 0 H ARG B 55 -17.602 -11.473 4.620 1.00 0.00 H new ATOM 0 HA ARG B 55 -19.393 -13.613 4.373 1.00 0.00 H new ATOM 0 HB2 ARG B 55 -17.082 -13.553 5.406 1.00 0.00 H new ATOM 0 HB3 ARG B 55 -17.770 -12.722 6.788 1.00 0.00 H new ATOM 0 HG2 ARG B 55 -19.308 -14.655 7.186 1.00 0.00 H new ATOM 0 HG3 ARG B 55 -18.622 -15.486 5.804 1.00 0.00 H new ATOM 0 HD2 ARG B 55 -17.056 -14.624 8.279 1.00 0.00 H new ATOM 0 HD3 ARG B 55 -17.638 -16.249 7.977 1.00 0.00 H new ATOM 0 HE ARG B 55 -15.285 -14.987 6.815 1.00 0.00 H new ATOM 0 HH11 ARG B 55 -17.793 -17.454 6.252 1.00 0.00 H new ATOM 0 HH12 ARG B 55 -16.775 -18.392 5.153 1.00 0.00 H new ATOM 0 HH21 ARG B 55 -13.993 -16.210 5.405 1.00 0.00 H new ATOM 0 HH22 ARG B 55 -14.627 -17.689 4.675 1.00 0.00 H new