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= 0.0624 USER MOD Single : B 36 GLN : amide:sc= -0.0544 X(o=-0.054,f=-0.054) USER MOD Single : B 40 ASN : amide:sc= -2.4 K(o=-2.4,f=-5.3!) USER MOD Single : B 49 GLN : amide:sc= -0.139 X(o=-0.14,f=-0.1) USER MOD ----------------------------------------------------------------- ATOM 1106 N ASP B 33 8.360 0.594 7.561 1.00 0.00 N ATOM 1107 CA ASP B 33 7.710 1.773 8.153 1.00 0.00 C ATOM 1108 C ASP B 33 7.648 2.911 7.143 1.00 0.00 C ATOM 1109 O ASP B 33 8.329 3.921 7.304 1.00 0.00 O ATOM 1110 CB ASP B 33 8.490 2.228 9.384 1.00 0.00 C ATOM 1111 CG ASP B 33 8.513 1.148 10.459 1.00 0.00 C ATOM 1112 OD1 ASP B 33 7.834 0.134 10.313 1.00 0.00 O ATOM 1113 OD2 ASP B 33 9.312 1.403 11.534 1.00 0.00 O ATOM 0 HA ASP B 33 6.695 1.502 8.442 1.00 0.00 H new ATOM 0 HB2 ASP B 33 9.511 2.479 9.097 1.00 0.00 H new ATOM 0 HB3 ASP B 33 8.040 3.135 9.787 1.00 0.00 H new ATOM 1121 N THR B 34 6.825 2.741 6.105 1.00 0.00 N ATOM 1122 CA THR B 34 6.647 3.749 5.077 1.00 0.00 C ATOM 1123 C THR B 34 5.288 3.544 4.415 1.00 0.00 C ATOM 1124 O THR B 34 4.519 2.680 4.830 1.00 0.00 O ATOM 1125 CB THR B 34 7.805 3.649 4.074 1.00 0.00 C ATOM 1126 OG1 THR B 34 7.735 4.733 3.174 1.00 0.00 O ATOM 1127 CG2 THR B 34 7.772 2.353 3.259 1.00 0.00 C ATOM 0 H THR B 34 6.268 1.899 5.961 1.00 0.00 H new ATOM 0 HA THR B 34 6.663 4.753 5.502 1.00 0.00 H new ATOM 0 HB THR B 34 8.729 3.663 4.652 1.00 0.00 H new ATOM 0 HG1 THR B 34 8.474 4.674 2.533 1.00 0.00 H new ATOM 0 HG21 THR B 34 8.614 2.337 2.567 1.00 0.00 H new ATOM 0 HG22 THR B 34 7.839 1.498 3.932 1.00 0.00 H new ATOM 0 HG23 THR B 34 6.839 2.300 2.697 1.00 0.00 H new ATOM 1135 N ARG B 35 4.985 4.353 3.397 1.00 0.00 N ATOM 1136 CA ARG B 35 3.689 4.338 2.745 1.00 0.00 C ATOM 1137 C ARG B 35 3.383 2.938 2.230 1.00 0.00 C ATOM 1138 O ARG B 35 2.282 2.432 2.434 1.00 0.00 O ATOM 1139 CB ARG B 35 3.692 5.333 1.580 1.00 0.00 C ATOM 1140 CG ARG B 35 3.868 6.777 2.059 1.00 0.00 C ATOM 1141 CD ARG B 35 3.876 7.770 0.895 1.00 0.00 C ATOM 1142 NE ARG B 35 2.561 7.896 0.259 1.00 0.00 N ATOM 1143 CZ ARG B 35 2.130 7.219 -0.820 1.00 0.00 C ATOM 1144 NH1 ARG B 35 2.888 6.288 -1.417 1.00 0.00 N ATOM 1145 NH2 ARG B 35 0.914 7.482 -1.316 1.00 0.00 N ATOM 0 H ARG B 35 5.637 5.034 3.007 1.00 0.00 H new ATOM 0 HA ARG B 35 2.921 4.625 3.463 1.00 0.00 H new ATOM 0 HB2 ARG B 35 4.496 5.080 0.889 1.00 0.00 H new ATOM 0 HB3 ARG B 35 2.757 5.246 1.027 1.00 0.00 H new ATOM 0 HG2 ARG B 35 3.062 7.032 2.747 1.00 0.00 H new ATOM 0 HG3 ARG B 35 4.801 6.863 2.616 1.00 0.00 H new ATOM 0 HD2 ARG B 35 4.197 8.747 1.257 1.00 0.00 H new ATOM 0 HD3 ARG B 35 4.607 7.449 0.152 1.00 0.00 H new ATOM 0 HE ARG B 35 1.910 8.562 0.675 1.00 0.00 H new ATOM 0 HH11 ARG B 35 3.818 6.078 -1.054 1.00 0.00 H new ATOM 0 HH12 ARG B 35 2.535 5.790 -2.234 1.00 0.00 H new ATOM 0 HH21 ARG B 35 0.326 8.189 -0.876 1.00 0.00 H new ATOM 0 HH22 ARG B 35 0.576 6.975 -2.134 1.00 0.00 H new ATOM 1159 N GLN B 36 4.352 2.319 1.550 1.00 0.00 N ATOM 1160 CA GLN B 36 4.151 1.018 0.940 1.00 0.00 C ATOM 1161 C GLN B 36 3.713 0.018 2.003 1.00 0.00 C ATOM 1162 O GLN B 36 2.723 -0.687 1.818 1.00 0.00 O ATOM 1163 CB GLN B 36 5.454 0.546 0.284 1.00 0.00 C ATOM 1164 CG GLN B 36 5.979 1.491 -0.803 1.00 0.00 C ATOM 1165 CD GLN B 36 5.001 1.632 -1.961 1.00 0.00 C ATOM 1166 OE1 GLN B 36 4.511 2.725 -2.233 1.00 0.00 O ATOM 1167 NE2 GLN B 36 4.720 0.520 -2.645 1.00 0.00 N ATOM 0 H GLN B 36 5.285 2.707 1.412 1.00 0.00 H new ATOM 0 HA GLN B 36 3.376 1.093 0.177 1.00 0.00 H new ATOM 0 HB2 GLN B 36 6.217 0.434 1.054 1.00 0.00 H new ATOM 0 HB3 GLN B 36 5.294 -0.440 -0.152 1.00 0.00 H new ATOM 0 HG2 GLN B 36 6.169 2.472 -0.368 1.00 0.00 H new ATOM 0 HG3 GLN B 36 6.932 1.118 -1.178 1.00 0.00 H new ATOM 0 HE21 GLN B 36 5.153 -0.365 -2.380 1.00 0.00 H new ATOM 0 HE22 GLN B 36 4.072 0.555 -3.432 1.00 0.00 H new ATOM 1176 N ALA B 37 4.449 -0.044 3.116 1.00 0.00 N ATOM 1177 CA ALA B 37 4.139 -0.964 4.193 1.00 0.00 C ATOM 1178 C ALA B 37 2.705 -0.751 4.658 1.00 0.00 C ATOM 1179 O ALA B 37 1.911 -1.689 4.663 1.00 0.00 O ATOM 1180 CB ALA B 37 5.110 -0.726 5.345 1.00 0.00 C ATOM 0 H ALA B 37 5.268 0.540 3.287 1.00 0.00 H new ATOM 0 HA ALA B 37 4.240 -1.991 3.842 1.00 0.00 H new ATOM 0 HB1 ALA B 37 4.884 -1.414 6.160 1.00 0.00 H new ATOM 0 HB2 ALA B 37 6.131 -0.894 5.001 1.00 0.00 H new ATOM 0 HB3 ALA B 37 5.010 0.300 5.699 1.00 0.00 H new ATOM 1186 N ARG B 38 2.371 0.483 5.045 1.00 0.00 N ATOM 1187 CA ARG B 38 1.028 0.811 5.482 1.00 0.00 C ATOM 1188 C ARG B 38 0.035 0.426 4.395 1.00 0.00 C ATOM 1189 O ARG B 38 -1.070 -0.023 4.690 1.00 0.00 O ATOM 1190 CB ARG B 38 0.939 2.308 5.768 1.00 0.00 C ATOM 1191 CG ARG B 38 1.852 2.669 6.939 1.00 0.00 C ATOM 1192 CD ARG B 38 1.758 4.165 7.247 1.00 0.00 C ATOM 1193 NE ARG B 38 2.635 4.538 8.361 1.00 0.00 N ATOM 1194 CZ ARG B 38 2.361 4.296 9.652 1.00 0.00 C ATOM 1195 NH1 ARG B 38 1.238 3.654 10.006 1.00 0.00 N ATOM 1196 NH2 ARG B 38 3.218 4.702 10.599 1.00 0.00 N ATOM 0 H ARG B 38 3.021 1.269 5.061 1.00 0.00 H new ATOM 0 HA ARG B 38 0.791 0.260 6.392 1.00 0.00 H new ATOM 0 HB2 ARG B 38 1.228 2.874 4.882 1.00 0.00 H new ATOM 0 HB3 ARG B 38 -0.090 2.582 6.000 1.00 0.00 H new ATOM 0 HG2 ARG B 38 1.570 2.092 7.820 1.00 0.00 H new ATOM 0 HG3 ARG B 38 2.882 2.404 6.700 1.00 0.00 H new ATOM 0 HD2 ARG B 38 2.029 4.738 6.361 1.00 0.00 H new ATOM 0 HD3 ARG B 38 0.728 4.424 7.491 1.00 0.00 H new ATOM 0 HE ARG B 38 3.511 5.012 8.140 1.00 0.00 H new ATOM 0 HH11 ARG B 38 0.581 3.344 9.290 1.00 0.00 H new ATOM 0 HH12 ARG B 38 1.041 3.476 10.991 1.00 0.00 H new ATOM 0 HH21 ARG B 38 4.073 5.192 10.337 1.00 0.00 H new ATOM 0 HH22 ARG B 38 3.015 4.521 11.582 1.00 0.00 H new ATOM 1210 N ARG B 39 0.437 0.596 3.134 1.00 0.00 N ATOM 1211 CA ARG B 39 -0.415 0.277 2.005 1.00 0.00 C ATOM 1212 C ARG B 39 -0.720 -1.214 2.003 1.00 0.00 C ATOM 1213 O ARG B 39 -1.851 -1.617 2.266 1.00 0.00 O ATOM 1214 CB ARG B 39 0.288 0.668 0.703 1.00 0.00 C ATOM 1215 CG ARG B 39 0.767 2.125 0.645 1.00 0.00 C ATOM 1216 CD ARG B 39 -0.330 3.161 0.901 1.00 0.00 C ATOM 1217 NE ARG B 39 -1.513 2.914 0.075 1.00 0.00 N ATOM 1218 CZ ARG B 39 -2.650 3.613 0.196 1.00 0.00 C ATOM 1219 NH1 ARG B 39 -2.745 4.591 1.106 1.00 0.00 N ATOM 1220 NH2 ARG B 39 -3.693 3.332 -0.597 1.00 0.00 N ATOM 0 H ARG B 39 1.356 0.956 2.876 1.00 0.00 H new ATOM 0 HA ARG B 39 -1.349 0.833 2.086 1.00 0.00 H new ATOM 0 HB2 ARG B 39 1.146 0.012 0.558 1.00 0.00 H new ATOM 0 HB3 ARG B 39 -0.393 0.490 -0.129 1.00 0.00 H new ATOM 0 HG2 ARG B 39 1.560 2.264 1.380 1.00 0.00 H new ATOM 0 HG3 ARG B 39 1.205 2.312 -0.335 1.00 0.00 H new ATOM 0 HD2 ARG B 39 -0.611 3.141 1.954 1.00 0.00 H new ATOM 0 HD3 ARG B 39 0.057 4.159 0.694 1.00 0.00 H new ATOM 0 HE ARG B 39 -1.470 2.174 -0.626 1.00 0.00 H new ATOM 0 HH11 ARG B 39 -1.951 4.805 1.709 1.00 0.00 H new ATOM 0 HH12 ARG B 39 -3.612 5.121 1.196 1.00 0.00 H new ATOM 0 HH21 ARG B 39 -3.620 2.588 -1.291 1.00 0.00 H new ATOM 0 HH22 ARG B 39 -4.560 3.862 -0.507 1.00 0.00 H new ATOM 1234 N ASN B 40 0.287 -2.034 1.691 1.00 0.00 N ATOM 1235 CA ASN B 40 0.105 -3.469 1.610 1.00 0.00 C ATOM 1236 C ASN B 40 -0.307 -4.012 2.972 1.00 0.00 C ATOM 1237 O ASN B 40 -0.955 -5.054 3.050 1.00 0.00 O ATOM 1238 CB ASN B 40 1.410 -4.110 1.143 1.00 0.00 C ATOM 1239 CG ASN B 40 2.589 -3.692 2.010 1.00 0.00 C ATOM 1240 OD1 ASN B 40 2.593 -3.925 3.217 1.00 0.00 O ATOM 1241 ND2 ASN B 40 3.596 -3.075 1.387 1.00 0.00 N ATOM 0 H ASN B 40 1.236 -1.719 1.491 1.00 0.00 H new ATOM 0 HA ASN B 40 -0.683 -3.707 0.895 1.00 0.00 H new ATOM 0 HB2 ASN B 40 1.310 -5.195 1.165 1.00 0.00 H new ATOM 0 HB3 ASN B 40 1.603 -3.829 0.108 1.00 0.00 H new ATOM 0 HD21 ASN B 40 4.415 -2.775 1.915 1.00 0.00 H new ATOM 0 HD22 ASN B 40 3.546 -2.904 0.383 1.00 0.00 H new ATOM 1248 N ARG B 41 0.048 -3.297 4.043 1.00 0.00 N ATOM 1249 CA ARG B 41 -0.327 -3.692 5.386 1.00 0.00 C ATOM 1250 C ARG B 41 -1.798 -3.363 5.601 1.00 0.00 C ATOM 1251 O ARG B 41 -2.588 -4.236 5.955 1.00 0.00 O ATOM 1252 CB ARG B 41 0.559 -2.946 6.388 1.00 0.00 C ATOM 1253 CG ARG B 41 0.328 -3.422 7.828 1.00 0.00 C ATOM 1254 CD ARG B 41 1.248 -2.691 8.807 1.00 0.00 C ATOM 1255 NE ARG B 41 2.655 -3.022 8.579 1.00 0.00 N ATOM 1256 CZ ARG B 41 3.643 -2.569 9.363 1.00 0.00 C ATOM 1257 NH1 ARG B 41 3.360 -1.774 10.404 1.00 0.00 N ATOM 1258 NH2 ARG B 41 4.912 -2.911 9.106 1.00 0.00 N ATOM 0 H ARG B 41 0.597 -2.439 3.996 1.00 0.00 H new ATOM 0 HA ARG B 41 -0.186 -4.763 5.530 1.00 0.00 H new ATOM 0 HB2 ARG B 41 1.606 -3.090 6.123 1.00 0.00 H new ATOM 0 HB3 ARG B 41 0.358 -1.877 6.323 1.00 0.00 H new ATOM 0 HG2 ARG B 41 -0.712 -3.253 8.107 1.00 0.00 H new ATOM 0 HG3 ARG B 41 0.505 -4.496 7.892 1.00 0.00 H new ATOM 0 HD2 ARG B 41 1.106 -1.615 8.705 1.00 0.00 H new ATOM 0 HD3 ARG B 41 0.974 -2.953 9.829 1.00 0.00 H new ATOM 0 HE ARG B 41 2.894 -3.623 7.790 1.00 0.00 H new ATOM 0 HH11 ARG B 41 2.393 -1.514 10.599 1.00 0.00 H new ATOM 0 HH12 ARG B 41 4.111 -1.429 11.001 1.00 0.00 H new ATOM 0 HH21 ARG B 41 5.127 -3.516 8.314 1.00 0.00 H new ATOM 0 HH22 ARG B 41 5.664 -2.566 9.703 1.00 0.00 H new ATOM 1272 N ARG B 42 -2.163 -2.098 5.380 1.00 0.00 N ATOM 1273 CA ARG B 42 -3.531 -1.649 5.542 1.00 0.00 C ATOM 1274 C ARG B 42 -4.444 -2.502 4.669 1.00 0.00 C ATOM 1275 O ARG B 42 -5.556 -2.834 5.072 1.00 0.00 O ATOM 1276 CB ARG B 42 -3.611 -0.172 5.148 1.00 0.00 C ATOM 1277 CG ARG B 42 -4.983 0.437 5.463 1.00 0.00 C ATOM 1278 CD ARG B 42 -5.041 1.915 5.072 1.00 0.00 C ATOM 1279 NE ARG B 42 -4.100 2.728 5.849 1.00 0.00 N ATOM 1280 CZ ARG B 42 -4.290 3.096 7.126 1.00 0.00 C ATOM 1281 NH1 ARG B 42 -5.394 2.725 7.790 1.00 0.00 N ATOM 1282 NH2 ARG B 42 -3.365 3.843 7.744 1.00 0.00 N ATOM 0 H ARG B 42 -1.516 -1.366 5.086 1.00 0.00 H new ATOM 0 HA ARG B 42 -3.853 -1.754 6.578 1.00 0.00 H new ATOM 0 HB2 ARG B 42 -2.838 0.386 5.676 1.00 0.00 H new ATOM 0 HB3 ARG B 42 -3.406 -0.070 4.082 1.00 0.00 H new ATOM 0 HG2 ARG B 42 -5.758 -0.113 4.929 1.00 0.00 H new ATOM 0 HG3 ARG B 42 -5.194 0.332 6.527 1.00 0.00 H new ATOM 0 HD2 ARG B 42 -4.817 2.018 4.010 1.00 0.00 H new ATOM 0 HD3 ARG B 42 -6.053 2.290 5.222 1.00 0.00 H new ATOM 0 HE ARG B 42 -3.243 3.035 5.388 1.00 0.00 H new ATOM 0 HH11 ARG B 42 -6.102 2.156 7.325 1.00 0.00 H new ATOM 0 HH12 ARG B 42 -5.526 3.011 8.760 1.00 0.00 H new ATOM 0 HH21 ARG B 42 -2.523 4.129 7.244 1.00 0.00 H new ATOM 0 HH22 ARG B 42 -3.503 4.126 8.714 1.00 0.00 H new ATOM 1296 N ARG B 43 -3.970 -2.859 3.473 1.00 0.00 N ATOM 1297 CA ARG B 43 -4.749 -3.662 2.551 1.00 0.00 C ATOM 1298 C ARG B 43 -5.145 -4.966 3.233 1.00 0.00 C ATOM 1299 O ARG B 43 -6.274 -5.427 3.084 1.00 0.00 O ATOM 1300 CB ARG B 43 -3.911 -3.929 1.299 1.00 0.00 C ATOM 1301 CG ARG B 43 -4.724 -4.627 0.200 1.00 0.00 C ATOM 1302 CD ARG B 43 -3.892 -4.830 -1.068 1.00 0.00 C ATOM 1303 NE ARG B 43 -2.729 -5.690 -0.828 1.00 0.00 N ATOM 1304 CZ ARG B 43 -2.787 -7.024 -0.689 1.00 0.00 C ATOM 1305 NH1 ARG B 43 -3.957 -7.673 -0.771 1.00 0.00 N ATOM 1306 NH2 ARG B 43 -1.661 -7.715 -0.465 1.00 0.00 N ATOM 0 H ARG B 43 -3.046 -2.599 3.127 1.00 0.00 H new ATOM 0 HA ARG B 43 -5.658 -3.137 2.259 1.00 0.00 H new ATOM 0 HB2 ARG B 43 -3.520 -2.986 0.917 1.00 0.00 H new ATOM 0 HB3 ARG B 43 -3.053 -4.547 1.562 1.00 0.00 H new ATOM 0 HG2 ARG B 43 -5.076 -5.592 0.564 1.00 0.00 H new ATOM 0 HG3 ARG B 43 -5.607 -4.033 -0.034 1.00 0.00 H new ATOM 0 HD2 ARG B 43 -4.516 -5.272 -1.845 1.00 0.00 H new ATOM 0 HD3 ARG B 43 -3.557 -3.862 -1.441 1.00 0.00 H new ATOM 0 HE ARG B 43 -1.814 -5.245 -0.762 1.00 0.00 H new ATOM 0 HH11 ARG B 43 -4.818 -7.153 -0.941 1.00 0.00 H new ATOM 0 HH12 ARG B 43 -3.986 -8.687 -0.663 1.00 0.00 H new ATOM 0 HH21 ARG B 43 -0.767 -7.227 -0.401 1.00 0.00 H new ATOM 0 HH22 ARG B 43 -1.697 -8.729 -0.358 1.00 0.00 H new ATOM 1320 N ARG B 44 -4.214 -5.557 3.986 1.00 0.00 N ATOM 1321 CA ARG B 44 -4.477 -6.798 4.690 1.00 0.00 C ATOM 1322 C ARG B 44 -5.628 -6.584 5.662 1.00 0.00 C ATOM 1323 O ARG B 44 -6.621 -7.307 5.625 1.00 0.00 O ATOM 1324 CB ARG B 44 -3.228 -7.240 5.457 1.00 0.00 C ATOM 1325 CG ARG B 44 -1.952 -7.333 4.612 1.00 0.00 C ATOM 1326 CD ARG B 44 -2.085 -8.279 3.420 1.00 0.00 C ATOM 1327 NE ARG B 44 -0.768 -8.580 2.858 1.00 0.00 N ATOM 1328 CZ ARG B 44 -0.577 -9.485 1.887 1.00 0.00 C ATOM 1329 NH1 ARG B 44 -1.619 -10.159 1.383 1.00 0.00 N ATOM 1330 NH2 ARG B 44 0.658 -9.715 1.421 1.00 0.00 N ATOM 0 H ARG B 44 -3.272 -5.189 4.119 1.00 0.00 H new ATOM 0 HA ARG B 44 -4.741 -7.574 3.972 1.00 0.00 H new ATOM 0 HB2 ARG B 44 -3.055 -6.540 6.275 1.00 0.00 H new ATOM 0 HB3 ARG B 44 -3.421 -8.214 5.906 1.00 0.00 H new ATOM 0 HG2 ARG B 44 -1.691 -6.339 4.250 1.00 0.00 H new ATOM 0 HG3 ARG B 44 -1.130 -7.669 5.244 1.00 0.00 H new ATOM 0 HD2 ARG B 44 -2.573 -9.202 3.733 1.00 0.00 H new ATOM 0 HD3 ARG B 44 -2.718 -7.826 2.657 1.00 0.00 H new ATOM 0 HE ARG B 44 0.042 -8.078 3.222 1.00 0.00 H new ATOM 0 HH11 ARG B 44 -2.559 -9.984 1.738 1.00 0.00 H new ATOM 0 HH12 ARG B 44 -1.472 -10.847 0.644 1.00 0.00 H new ATOM 0 HH21 ARG B 44 1.452 -9.202 1.805 1.00 0.00 H new ATOM 0 HH22 ARG B 44 0.804 -10.403 0.682 1.00 0.00 H new ATOM 1344 N TRP B 45 -5.490 -5.581 6.531 1.00 0.00 N ATOM 1345 CA TRP B 45 -6.504 -5.261 7.515 1.00 0.00 C ATOM 1346 C TRP B 45 -7.826 -4.966 6.825 1.00 0.00 C ATOM 1347 O TRP B 45 -8.856 -5.527 7.193 1.00 0.00 O ATOM 1348 CB TRP B 45 -6.049 -4.047 8.315 1.00 0.00 C ATOM 1349 CG TRP B 45 -7.063 -3.507 9.271 1.00 0.00 C ATOM 1350 CD1 TRP B 45 -7.658 -4.211 10.256 1.00 0.00 C ATOM 1351 CD2 TRP B 45 -7.619 -2.162 9.360 1.00 0.00 C ATOM 1352 NE1 TRP B 45 -8.506 -3.395 10.976 1.00 0.00 N ATOM 1353 CE2 TRP B 45 -8.512 -2.113 10.464 1.00 0.00 C ATOM 1354 CE3 TRP B 45 -7.467 -0.982 8.615 1.00 0.00 C ATOM 1355 CZ2 TRP B 45 -9.191 -0.946 10.828 1.00 0.00 C ATOM 1356 CZ3 TRP B 45 -8.137 0.196 8.974 1.00 0.00 C ATOM 1357 CH2 TRP B 45 -8.991 0.220 10.083 1.00 0.00 C ATOM 0 H TRP B 45 -4.671 -4.974 6.566 1.00 0.00 H new ATOM 0 HA TRP B 45 -6.646 -6.109 8.185 1.00 0.00 H new ATOM 0 HB2 TRP B 45 -5.151 -4.313 8.873 1.00 0.00 H new ATOM 0 HB3 TRP B 45 -5.769 -3.256 7.619 1.00 0.00 H new ATOM 0 HD1 TRP B 45 -7.494 -5.260 10.452 1.00 0.00 H new ATOM 0 HE1 TRP B 45 -9.056 -3.699 11.780 1.00 0.00 H new ATOM 0 HE3 TRP B 45 -6.822 -0.982 7.749 1.00 0.00 H new ATOM 0 HZ2 TRP B 45 -9.862 -0.945 11.674 1.00 0.00 H new ATOM 0 HZ3 TRP B 45 -7.993 1.093 8.390 1.00 0.00 H new ATOM 0 HH2 TRP B 45 -9.493 1.135 10.362 1.00 0.00 H new ATOM 1368 N ARG B 46 -7.802 -4.074 5.834 1.00 0.00 N ATOM 1369 CA ARG B 46 -9.024 -3.635 5.195 1.00 0.00 C ATOM 1370 C ARG B 46 -9.694 -4.823 4.515 1.00 0.00 C ATOM 1371 O ARG B 46 -10.914 -4.960 4.577 1.00 0.00 O ATOM 1372 CB ARG B 46 -8.684 -2.536 4.188 1.00 0.00 C ATOM 1373 CG ARG B 46 -9.944 -1.954 3.537 1.00 0.00 C ATOM 1374 CD ARG B 46 -9.615 -0.707 2.717 1.00 0.00 C ATOM 1375 NE ARG B 46 -8.653 -1.000 1.655 1.00 0.00 N ATOM 1376 CZ ARG B 46 -8.096 -0.050 0.892 1.00 0.00 C ATOM 1377 NH1 ARG B 46 -8.399 1.239 1.099 1.00 0.00 N ATOM 1378 NH2 ARG B 46 -7.238 -0.388 -0.080 1.00 0.00 N ATOM 0 H ARG B 46 -6.952 -3.649 5.465 1.00 0.00 H new ATOM 0 HA ARG B 46 -9.720 -3.231 5.931 1.00 0.00 H new ATOM 0 HB2 ARG B 46 -8.133 -1.741 4.690 1.00 0.00 H new ATOM 0 HB3 ARG B 46 -8.029 -2.940 3.416 1.00 0.00 H new ATOM 0 HG2 ARG B 46 -10.404 -2.704 2.894 1.00 0.00 H new ATOM 0 HG3 ARG B 46 -10.673 -1.704 4.308 1.00 0.00 H new ATOM 0 HD2 ARG B 46 -10.530 -0.306 2.280 1.00 0.00 H new ATOM 0 HD3 ARG B 46 -9.211 0.064 3.373 1.00 0.00 H new ATOM 0 HE ARG B 46 -8.394 -1.972 1.488 1.00 0.00 H new ATOM 0 HH11 ARG B 46 -9.054 1.497 1.837 1.00 0.00 H new ATOM 0 HH12 ARG B 46 -7.975 1.962 0.518 1.00 0.00 H new ATOM 0 HH21 ARG B 46 -7.009 -1.369 -0.239 1.00 0.00 H new ATOM 0 HH22 ARG B 46 -6.814 0.336 -0.661 1.00 0.00 H new ATOM 1392 N GLU B 47 -8.903 -5.692 3.881 1.00 0.00 N ATOM 1393 CA GLU B 47 -9.443 -6.871 3.233 1.00 0.00 C ATOM 1394 C GLU B 47 -9.909 -7.856 4.298 1.00 0.00 C ATOM 1395 O GLU B 47 -10.990 -8.423 4.174 1.00 0.00 O ATOM 1396 CB GLU B 47 -8.366 -7.493 2.341 1.00 0.00 C ATOM 1397 CG GLU B 47 -8.890 -8.688 1.540 1.00 0.00 C ATOM 1398 CD GLU B 47 -7.814 -9.219 0.604 1.00 0.00 C ATOM 1399 OE1 GLU B 47 -7.397 -10.366 0.755 1.00 0.00 O ATOM 1400 OE2 GLU B 47 -7.386 -8.353 -0.359 1.00 0.00 O ATOM 0 H GLU B 47 -7.890 -5.595 3.807 1.00 0.00 H new ATOM 0 HA GLU B 47 -10.296 -6.606 2.609 1.00 0.00 H new ATOM 0 HB2 GLU B 47 -7.986 -6.737 1.654 1.00 0.00 H new ATOM 0 HB3 GLU B 47 -7.527 -7.813 2.959 1.00 0.00 H new ATOM 0 HG2 GLU B 47 -9.209 -9.477 2.221 1.00 0.00 H new ATOM 0 HG3 GLU B 47 -9.766 -8.390 0.964 1.00 0.00 H new ATOM 1408 N ARG B 48 -9.105 -8.067 5.344 1.00 0.00 N ATOM 1409 CA ARG B 48 -9.491 -8.974 6.409 1.00 0.00 C ATOM 1410 C ARG B 48 -10.769 -8.453 7.055 1.00 0.00 C ATOM 1411 O ARG B 48 -11.740 -9.192 7.195 1.00 0.00 O ATOM 1412 CB ARG B 48 -8.356 -9.070 7.432 1.00 0.00 C ATOM 1413 CG ARG B 48 -8.673 -10.091 8.534 1.00 0.00 C ATOM 1414 CD ARG B 48 -7.471 -10.312 9.451 1.00 0.00 C ATOM 1415 NE ARG B 48 -7.064 -9.072 10.115 1.00 0.00 N ATOM 1416 CZ ARG B 48 -6.063 -9.017 11.005 1.00 0.00 C ATOM 1417 NH1 ARG B 48 -5.385 -10.129 11.322 1.00 0.00 N ATOM 1418 NH2 ARG B 48 -5.740 -7.850 11.578 1.00 0.00 N ATOM 0 H ARG B 48 -8.195 -7.624 5.469 1.00 0.00 H new ATOM 0 HA ARG B 48 -9.677 -9.972 6.013 1.00 0.00 H new ATOM 0 HB2 ARG B 48 -7.433 -9.354 6.927 1.00 0.00 H new ATOM 0 HB3 ARG B 48 -8.186 -8.091 7.880 1.00 0.00 H new ATOM 0 HG2 ARG B 48 -9.522 -9.742 9.122 1.00 0.00 H new ATOM 0 HG3 ARG B 48 -8.966 -11.038 8.081 1.00 0.00 H new ATOM 0 HD2 ARG B 48 -7.718 -11.063 10.201 1.00 0.00 H new ATOM 0 HD3 ARG B 48 -6.637 -10.705 8.870 1.00 0.00 H new ATOM 0 HE ARG B 48 -7.564 -8.212 9.890 1.00 0.00 H new ATOM 0 HH11 ARG B 48 -5.631 -11.018 10.886 1.00 0.00 H new ATOM 0 HH12 ARG B 48 -4.623 -10.086 11.999 1.00 0.00 H new ATOM 0 HH21 ARG B 48 -6.256 -7.004 11.337 1.00 0.00 H new ATOM 0 HH22 ARG B 48 -4.978 -7.808 12.255 1.00 0.00 H new ATOM 1432 N GLN B 49 -10.779 -7.169 7.420 1.00 0.00 N ATOM 1433 CA GLN B 49 -11.983 -6.528 7.913 1.00 0.00 C ATOM 1434 C GLN B 49 -13.069 -6.676 6.855 1.00 0.00 C ATOM 1435 O GLN B 49 -14.252 -6.777 7.174 1.00 0.00 O ATOM 1436 CB GLN B 49 -11.680 -5.054 8.196 1.00 0.00 C ATOM 1437 CG GLN B 49 -12.836 -4.315 8.877 1.00 0.00 C ATOM 1438 CD GLN B 49 -13.074 -4.818 10.295 1.00 0.00 C ATOM 1439 OE1 GLN B 49 -12.415 -4.371 11.231 1.00 0.00 O ATOM 1440 NE2 GLN B 49 -14.026 -5.740 10.454 1.00 0.00 N ATOM 0 H GLN B 49 -9.962 -6.559 7.381 1.00 0.00 H new ATOM 0 HA GLN B 49 -12.326 -6.990 8.839 1.00 0.00 H new ATOM 0 HB2 GLN B 49 -10.794 -4.988 8.827 1.00 0.00 H new ATOM 0 HB3 GLN B 49 -11.441 -4.553 7.258 1.00 0.00 H new ATOM 0 HG2 GLN B 49 -12.620 -3.247 8.902 1.00 0.00 H new ATOM 0 HG3 GLN B 49 -13.745 -4.442 8.289 1.00 0.00 H new ATOM 0 HE21 GLN B 49 -14.546 -6.080 9.645 1.00 0.00 H new ATOM 0 HE22 GLN B 49 -14.233 -6.104 11.384 1.00 0.00 H new ATOM 1449 N ARG B 50 -12.642 -6.714 5.591 1.00 0.00 N ATOM 1450 CA ARG B 50 -13.510 -6.914 4.450 1.00 0.00 C ATOM 1451 C ARG B 50 -14.249 -8.239 4.595 1.00 0.00 C ATOM 1452 O ARG B 50 -15.477 -8.276 4.544 1.00 0.00 O ATOM 1453 CB ARG B 50 -12.631 -6.900 3.197 1.00 0.00 C ATOM 1454 CG ARG B 50 -13.356 -7.210 1.885 1.00 0.00 C ATOM 1455 CD ARG B 50 -14.508 -6.251 1.597 1.00 0.00 C ATOM 1456 NE ARG B 50 -14.888 -6.342 0.188 1.00 0.00 N ATOM 1457 CZ ARG B 50 -15.973 -5.745 -0.325 1.00 0.00 C ATOM 1458 NH1 ARG B 50 -16.774 -5.012 0.460 1.00 0.00 N ATOM 1459 NH2 ARG B 50 -16.256 -5.881 -1.628 1.00 0.00 N ATOM 0 H ARG B 50 -11.660 -6.603 5.337 1.00 0.00 H new ATOM 0 HA ARG B 50 -14.261 -6.127 4.379 1.00 0.00 H new ATOM 0 HB2 ARG B 50 -12.164 -5.919 3.112 1.00 0.00 H new ATOM 0 HB3 ARG B 50 -11.828 -7.625 3.329 1.00 0.00 H new ATOM 0 HG2 ARG B 50 -12.641 -7.167 1.063 1.00 0.00 H new ATOM 0 HG3 ARG B 50 -13.740 -8.229 1.921 1.00 0.00 H new ATOM 0 HD2 ARG B 50 -15.362 -6.493 2.230 1.00 0.00 H new ATOM 0 HD3 ARG B 50 -14.212 -5.230 1.838 1.00 0.00 H new ATOM 0 HE ARG B 50 -14.296 -6.889 -0.438 1.00 0.00 H new ATOM 0 HH11 ARG B 50 -16.559 -4.907 1.452 1.00 0.00 H new ATOM 0 HH12 ARG B 50 -17.599 -4.559 0.066 1.00 0.00 H new ATOM 0 HH21 ARG B 50 -15.646 -6.438 -2.227 1.00 0.00 H new ATOM 0 HH22 ARG B 50 -17.081 -5.428 -2.021 1.00 0.00 H new ATOM 1473 N ALA B 51 -13.496 -9.326 4.775 1.00 0.00 N ATOM 1474 CA ALA B 51 -14.061 -10.654 4.913 1.00 0.00 C ATOM 1475 C ALA B 51 -15.031 -10.672 6.086 1.00 0.00 C ATOM 1476 O ALA B 51 -16.183 -11.074 5.936 1.00 0.00 O ATOM 1477 CB ALA B 51 -12.931 -11.655 5.141 1.00 0.00 C ATOM 0 H ALA B 51 -12.478 -9.302 4.828 1.00 0.00 H new ATOM 0 HA ALA B 51 -14.602 -10.927 4.007 1.00 0.00 H new ATOM 0 HB1 ALA B 51 -13.348 -12.657 5.246 1.00 0.00 H new ATOM 0 HB2 ALA B 51 -12.249 -11.633 4.291 1.00 0.00 H new ATOM 0 HB3 ALA B 51 -12.389 -11.391 6.049 1.00 0.00 H new ATOM 1483 N ALA B 52 -14.561 -10.227 7.253 1.00 0.00 N ATOM 1484 CA ALA B 52 -15.385 -10.176 8.443 1.00 0.00 C ATOM 1485 C ALA B 52 -16.613 -9.319 8.174 1.00 0.00 C ATOM 1486 O ALA B 52 -17.741 -9.769 8.360 1.00 0.00 O ATOM 1487 CB ALA B 52 -14.569 -9.589 9.591 1.00 0.00 C ATOM 0 H ALA B 52 -13.606 -9.896 7.391 1.00 0.00 H new ATOM 0 HA ALA B 52 -15.711 -11.180 8.714 1.00 0.00 H new ATOM 0 HB1 ALA B 52 -15.184 -9.548 10.490 1.00 0.00 H new ATOM 0 HB2 ALA B 52 -13.697 -10.217 9.776 1.00 0.00 H new ATOM 0 HB3 ALA B 52 -14.243 -8.583 9.328 1.00 0.00 H new ATOM 1493 N ALA B 53 -16.390 -8.080 7.731 1.00 0.00 N ATOM 1494 CA ALA B 53 -17.470 -7.163 7.427 1.00 0.00 C ATOM 1495 C ALA B 53 -18.400 -7.793 6.399 1.00 0.00 C ATOM 1496 O ALA B 53 -19.613 -7.831 6.597 1.00 0.00 O ATOM 1497 CB ALA B 53 -16.885 -5.864 6.883 1.00 0.00 C ATOM 0 H ALA B 53 -15.459 -7.694 7.576 1.00 0.00 H new ATOM 0 HA ALA B 53 -18.040 -6.949 8.331 1.00 0.00 H new ATOM 0 HB1 ALA B 53 -17.693 -5.170 6.652 1.00 0.00 H new ATOM 0 HB2 ALA B 53 -16.227 -5.420 7.630 1.00 0.00 H new ATOM 0 HB3 ALA B 53 -16.316 -6.073 5.977 1.00 0.00 H new ATOM 1503 N ALA B 54 -17.827 -8.287 5.299 1.00 0.00 N ATOM 1504 CA ALA B 54 -18.599 -8.895 4.234 1.00 0.00 C ATOM 1505 C ALA B 54 -19.448 -10.025 4.799 1.00 0.00 C ATOM 1506 O ALA B 54 -20.656 -10.064 4.573 1.00 0.00 O ATOM 1507 CB ALA B 54 -17.646 -9.431 3.170 1.00 0.00 C ATOM 0 H ALA B 54 -16.821 -8.273 5.130 1.00 0.00 H new ATOM 0 HA ALA B 54 -19.259 -8.153 3.784 1.00 0.00 H new ATOM 0 HB1 ALA B 54 -18.220 -9.890 2.365 1.00 0.00 H new ATOM 0 HB2 ALA B 54 -17.050 -8.611 2.769 1.00 0.00 H new ATOM 0 HB3 ALA B 54 -16.986 -10.175 3.615 1.00 0.00 H new ATOM 1513 N ARG B 55 -18.818 -10.940 5.540 1.00 0.00 N ATOM 1514 CA ARG B 55 -19.532 -12.042 6.153 1.00 0.00 C ATOM 1515 C ARG B 55 -20.636 -11.479 7.039 1.00 0.00 C ATOM 1516 O ARG B 55 -21.810 -11.695 6.746 1.00 0.00 O ATOM 1517 CB ARG B 55 -18.547 -12.886 6.967 1.00 0.00 C ATOM 1518 CG ARG B 55 -19.209 -14.142 7.546 1.00 0.00 C ATOM 1519 CD ARG B 55 -18.182 -15.005 8.277 1.00 0.00 C ATOM 1520 NE ARG B 55 -18.829 -16.166 8.890 1.00 0.00 N ATOM 1521 CZ ARG B 55 -18.184 -17.030 9.687 1.00 0.00 C ATOM 1522 NH1 ARG B 55 -16.877 -16.866 9.937 1.00 0.00 N ATOM 1523 NH2 ARG B 55 -18.848 -18.057 10.235 1.00 0.00 N ATOM 1524 OXT ARG B 55 -20.220 -10.753 8.117 1.00 0.00 O ATOM 0 H ARG B 55 -17.815 -10.932 5.725 1.00 0.00 H new ATOM 0 HA ARG B 55 -19.985 -12.679 5.393 1.00 0.00 H new ATOM 0 HB2 ARG B 55 -17.709 -13.177 6.333 1.00 0.00 H new ATOM 0 HB3 ARG B 55 -18.139 -12.284 7.779 1.00 0.00 H new ATOM 0 HG2 ARG B 55 -20.006 -13.856 8.233 1.00 0.00 H new ATOM 0 HG3 ARG B 55 -19.671 -14.718 6.744 1.00 0.00 H new ATOM 0 HD2 ARG B 55 -17.414 -15.337 7.578 1.00 0.00 H new ATOM 0 HD3 ARG B 55 -17.682 -14.414 9.044 1.00 0.00 H new ATOM 0 HE ARG B 55 -19.819 -16.326 8.702 1.00 0.00 H new ATOM 0 HH11 ARG B 55 -16.372 -16.083 9.521 1.00 0.00 H new ATOM 0 HH12 ARG B 55 -16.387 -17.524 10.543 1.00 0.00 H new ATOM 0 HH21 ARG B 55 -19.843 -18.181 10.046 1.00 0.00 H new ATOM 0 HH22 ARG B 55 -18.359 -18.715 10.842 1.00 0.00 H new