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= -0.316 USER MOD Single : B 36 GLN : amide:sc= -0.039 X(o=-0.039,f=-0.039) USER MOD Single : B 40 ASN : amide:sc= -0.47 K(o=-0.47,f=-1.7) USER MOD Single : B 49 GLN : amide:sc= -1.62 K(o=-1.6,f=-2.9!) USER MOD ----------------------------------------------------------------- ATOM 1106 N ASP B 33 7.213 3.875 9.456 1.00 0.00 N ATOM 1107 CA ASP B 33 6.275 3.353 8.451 1.00 0.00 C ATOM 1108 C ASP B 33 6.550 3.966 7.090 1.00 0.00 C ATOM 1109 O ASP B 33 7.380 4.865 6.971 1.00 0.00 O ATOM 1110 CB ASP B 33 4.843 3.664 8.880 1.00 0.00 C ATOM 1111 CG ASP B 33 4.544 3.070 10.250 1.00 0.00 C ATOM 1112 OD1 ASP B 33 4.231 3.818 11.174 1.00 0.00 O ATOM 1113 OD2 ASP B 33 4.649 1.714 10.344 1.00 0.00 O ATOM 0 HA ASP B 33 6.408 2.274 8.375 1.00 0.00 H new ATOM 0 HB2 ASP B 33 4.694 4.743 8.907 1.00 0.00 H new ATOM 0 HB3 ASP B 33 4.144 3.264 8.145 1.00 0.00 H new ATOM 1121 N THR B 34 5.865 3.443 6.069 1.00 0.00 N ATOM 1122 CA THR B 34 6.095 3.796 4.684 1.00 0.00 C ATOM 1123 C THR B 34 4.784 3.660 3.920 1.00 0.00 C ATOM 1124 O THR B 34 3.939 2.852 4.300 1.00 0.00 O ATOM 1125 CB THR B 34 7.174 2.860 4.134 1.00 0.00 C ATOM 1126 OG1 THR B 34 8.212 2.746 5.081 1.00 0.00 O ATOM 1127 CG2 THR B 34 7.777 3.383 2.834 1.00 0.00 C ATOM 0 H THR B 34 5.125 2.752 6.194 1.00 0.00 H new ATOM 0 HA THR B 34 6.438 4.825 4.579 1.00 0.00 H new ATOM 0 HB THR B 34 6.703 1.897 3.937 1.00 0.00 H new ATOM 0 HG1 THR B 34 8.906 2.146 4.735 1.00 0.00 H new ATOM 0 HG21 THR B 34 8.538 2.687 2.480 1.00 0.00 H new ATOM 0 HG22 THR B 34 6.994 3.478 2.082 1.00 0.00 H new ATOM 0 HG23 THR B 34 8.231 4.358 3.010 1.00 0.00 H new ATOM 1135 N ARG B 35 4.604 4.462 2.866 1.00 0.00 N ATOM 1136 CA ARG B 35 3.415 4.398 2.035 1.00 0.00 C ATOM 1137 C ARG B 35 3.206 2.956 1.588 1.00 0.00 C ATOM 1138 O ARG B 35 2.074 2.506 1.424 1.00 0.00 O ATOM 1139 CB ARG B 35 3.585 5.303 0.811 1.00 0.00 C ATOM 1140 CG ARG B 35 3.817 6.790 1.118 1.00 0.00 C ATOM 1141 CD ARG B 35 2.612 7.503 1.744 1.00 0.00 C ATOM 1142 NE ARG B 35 2.793 8.958 1.720 1.00 0.00 N ATOM 1143 CZ ARG B 35 2.633 9.728 0.632 1.00 0.00 C ATOM 1144 NH1 ARG B 35 2.279 9.192 -0.545 1.00 0.00 N ATOM 1145 NH2 ARG B 35 2.827 11.051 0.723 1.00 0.00 N ATOM 0 H ARG B 35 5.279 5.168 2.572 1.00 0.00 H new ATOM 0 HA ARG B 35 2.549 4.738 2.603 1.00 0.00 H new ATOM 0 HB2 ARG B 35 4.426 4.936 0.223 1.00 0.00 H new ATOM 0 HB3 ARG B 35 2.696 5.213 0.187 1.00 0.00 H new ATOM 0 HG2 ARG B 35 4.668 6.881 1.793 1.00 0.00 H new ATOM 0 HG3 ARG B 35 4.087 7.302 0.194 1.00 0.00 H new ATOM 0 HD2 ARG B 35 1.705 7.237 1.202 1.00 0.00 H new ATOM 0 HD3 ARG B 35 2.479 7.166 2.772 1.00 0.00 H new ATOM 0 HE ARG B 35 3.059 9.417 2.591 1.00 0.00 H new ATOM 0 HH11 ARG B 35 2.127 8.186 -0.622 1.00 0.00 H new ATOM 0 HH12 ARG B 35 2.161 9.790 -1.363 1.00 0.00 H new ATOM 0 HH21 ARG B 35 3.095 11.467 1.615 1.00 0.00 H new ATOM 0 HH22 ARG B 35 2.707 11.642 -0.100 1.00 0.00 H new ATOM 1159 N GLN B 36 4.314 2.232 1.412 1.00 0.00 N ATOM 1160 CA GLN B 36 4.302 0.839 1.013 1.00 0.00 C ATOM 1161 C GLN B 36 3.798 -0.022 2.167 1.00 0.00 C ATOM 1162 O GLN B 36 2.783 -0.701 2.032 1.00 0.00 O ATOM 1163 CB GLN B 36 5.721 0.413 0.618 1.00 0.00 C ATOM 1164 CG GLN B 36 6.264 1.161 -0.603 1.00 0.00 C ATOM 1165 CD GLN B 36 5.485 0.830 -1.867 1.00 0.00 C ATOM 1166 OE1 GLN B 36 4.841 1.699 -2.450 1.00 0.00 O ATOM 1167 NE2 GLN B 36 5.549 -0.434 -2.290 1.00 0.00 N ATOM 0 H GLN B 36 5.252 2.610 1.546 1.00 0.00 H new ATOM 0 HA GLN B 36 3.637 0.708 0.159 1.00 0.00 H new ATOM 0 HB2 GLN B 36 6.390 0.578 1.463 1.00 0.00 H new ATOM 0 HB3 GLN B 36 5.727 -0.657 0.411 1.00 0.00 H new ATOM 0 HG2 GLN B 36 6.219 2.235 -0.420 1.00 0.00 H new ATOM 0 HG3 GLN B 36 7.314 0.906 -0.747 1.00 0.00 H new ATOM 0 HE21 GLN B 36 6.098 -1.119 -1.770 1.00 0.00 H new ATOM 0 HE22 GLN B 36 5.049 -0.716 -3.133 1.00 0.00 H new ATOM 1176 N ALA B 37 4.521 -0.002 3.292 1.00 0.00 N ATOM 1177 CA ALA B 37 4.205 -0.805 4.458 1.00 0.00 C ATOM 1178 C ALA B 37 2.749 -0.605 4.853 1.00 0.00 C ATOM 1179 O ALA B 37 1.983 -1.564 4.908 1.00 0.00 O ATOM 1180 CB ALA B 37 5.125 -0.395 5.605 1.00 0.00 C ATOM 0 H ALA B 37 5.349 0.581 3.411 1.00 0.00 H new ATOM 0 HA ALA B 37 4.356 -1.860 4.229 1.00 0.00 H new ATOM 0 HB1 ALA B 37 4.896 -0.993 6.487 1.00 0.00 H new ATOM 0 HB2 ALA B 37 6.163 -0.559 5.315 1.00 0.00 H new ATOM 0 HB3 ALA B 37 4.974 0.660 5.833 1.00 0.00 H new ATOM 1186 N ARG B 38 2.364 0.645 5.118 1.00 0.00 N ATOM 1187 CA ARG B 38 0.993 0.963 5.455 1.00 0.00 C ATOM 1188 C ARG B 38 0.083 0.479 4.333 1.00 0.00 C ATOM 1189 O ARG B 38 -0.887 -0.235 4.578 1.00 0.00 O ATOM 1190 CB ARG B 38 0.857 2.474 5.631 1.00 0.00 C ATOM 1191 CG ARG B 38 -0.464 2.833 6.320 1.00 0.00 C ATOM 1192 CD ARG B 38 -0.739 4.333 6.216 1.00 0.00 C ATOM 1193 NE ARG B 38 -1.053 4.725 4.837 1.00 0.00 N ATOM 1194 CZ ARG B 38 -2.216 4.464 4.219 1.00 0.00 C ATOM 1195 NH1 ARG B 38 -3.226 3.872 4.872 1.00 0.00 N ATOM 1196 NH2 ARG B 38 -2.370 4.800 2.931 1.00 0.00 N ATOM 0 H ARG B 38 2.991 1.449 5.103 1.00 0.00 H new ATOM 0 HA ARG B 38 0.709 0.471 6.385 1.00 0.00 H new ATOM 0 HB2 ARG B 38 1.692 2.851 6.221 1.00 0.00 H new ATOM 0 HB3 ARG B 38 0.908 2.963 4.658 1.00 0.00 H new ATOM 0 HG2 ARG B 38 -1.281 2.276 5.862 1.00 0.00 H new ATOM 0 HG3 ARG B 38 -0.425 2.537 7.368 1.00 0.00 H new ATOM 0 HD2 ARG B 38 -1.570 4.598 6.870 1.00 0.00 H new ATOM 0 HD3 ARG B 38 0.131 4.889 6.565 1.00 0.00 H new ATOM 0 HE ARG B 38 -0.339 5.230 4.312 1.00 0.00 H new ATOM 0 HH11 ARG B 38 -3.117 3.613 5.853 1.00 0.00 H new ATOM 0 HH12 ARG B 38 -4.103 3.680 4.388 1.00 0.00 H new ATOM 0 HH21 ARG B 38 -1.607 5.251 2.427 1.00 0.00 H new ATOM 0 HH22 ARG B 38 -3.251 4.605 2.455 1.00 0.00 H new ATOM 1210 N ARG B 39 0.402 0.896 3.105 1.00 0.00 N ATOM 1211 CA ARG B 39 -0.399 0.611 1.930 1.00 0.00 C ATOM 1212 C ARG B 39 -0.656 -0.887 1.833 1.00 0.00 C ATOM 1213 O ARG B 39 -1.804 -1.322 1.782 1.00 0.00 O ATOM 1214 CB ARG B 39 0.362 1.116 0.700 1.00 0.00 C ATOM 1215 CG ARG B 39 -0.382 0.971 -0.634 1.00 0.00 C ATOM 1216 CD ARG B 39 -1.650 1.825 -0.735 1.00 0.00 C ATOM 1217 NE ARG B 39 -2.101 1.934 -2.125 1.00 0.00 N ATOM 1218 CZ ARG B 39 -1.541 2.733 -3.047 1.00 0.00 C ATOM 1219 NH1 ARG B 39 -0.488 3.504 -2.738 1.00 0.00 N ATOM 1220 NH2 ARG B 39 -2.040 2.761 -4.290 1.00 0.00 N ATOM 0 H ARG B 39 1.236 1.448 2.905 1.00 0.00 H new ATOM 0 HA ARG B 39 -1.365 1.113 1.992 1.00 0.00 H new ATOM 0 HB2 ARG B 39 0.605 2.168 0.850 1.00 0.00 H new ATOM 0 HB3 ARG B 39 1.307 0.577 0.631 1.00 0.00 H new ATOM 0 HG2 ARG B 39 0.292 1.243 -1.446 1.00 0.00 H new ATOM 0 HG3 ARG B 39 -0.649 -0.076 -0.778 1.00 0.00 H new ATOM 0 HD2 ARG B 39 -2.439 1.384 -0.126 1.00 0.00 H new ATOM 0 HD3 ARG B 39 -1.456 2.819 -0.333 1.00 0.00 H new ATOM 0 HE ARG B 39 -2.896 1.363 -2.412 1.00 0.00 H new ATOM 0 HH11 ARG B 39 -0.104 3.488 -1.793 1.00 0.00 H new ATOM 0 HH12 ARG B 39 -0.072 4.107 -3.448 1.00 0.00 H new ATOM 0 HH21 ARG B 39 -2.841 2.177 -4.531 1.00 0.00 H new ATOM 0 HH22 ARG B 39 -1.619 3.366 -4.995 1.00 0.00 H new ATOM 1234 N ASN B 40 0.423 -1.671 1.809 1.00 0.00 N ATOM 1235 CA ASN B 40 0.336 -3.114 1.708 1.00 0.00 C ATOM 1236 C ASN B 40 -0.379 -3.677 2.930 1.00 0.00 C ATOM 1237 O ASN B 40 -1.310 -4.468 2.797 1.00 0.00 O ATOM 1238 CB ASN B 40 1.750 -3.678 1.601 1.00 0.00 C ATOM 1239 CG ASN B 40 2.469 -3.092 0.393 1.00 0.00 C ATOM 1240 OD1 ASN B 40 1.830 -2.564 -0.514 1.00 0.00 O ATOM 1241 ND2 ASN B 40 3.802 -3.173 0.385 1.00 0.00 N ATOM 0 H ASN B 40 1.378 -1.316 1.859 1.00 0.00 H new ATOM 0 HA ASN B 40 -0.235 -3.397 0.824 1.00 0.00 H new ATOM 0 HB2 ASN B 40 2.308 -3.450 2.509 1.00 0.00 H new ATOM 0 HB3 ASN B 40 1.709 -4.764 1.516 1.00 0.00 H new ATOM 0 HD21 ASN B 40 4.332 -2.787 -0.397 1.00 0.00 H new ATOM 0 HD22 ASN B 40 4.290 -3.621 1.161 1.00 0.00 H new ATOM 1248 N ARG B 41 0.056 -3.264 4.123 1.00 0.00 N ATOM 1249 CA ARG B 41 -0.516 -3.750 5.363 1.00 0.00 C ATOM 1250 C ARG B 41 -1.997 -3.394 5.418 1.00 0.00 C ATOM 1251 O ARG B 41 -2.802 -4.180 5.914 1.00 0.00 O ATOM 1252 CB ARG B 41 0.243 -3.115 6.532 1.00 0.00 C ATOM 1253 CG ARG B 41 -0.216 -3.662 7.890 1.00 0.00 C ATOM 1254 CD ARG B 41 0.643 -3.114 9.032 1.00 0.00 C ATOM 1255 NE ARG B 41 0.589 -1.650 9.105 1.00 0.00 N ATOM 1256 CZ ARG B 41 -0.450 -0.952 9.590 1.00 0.00 C ATOM 1257 NH1 ARG B 41 -1.540 -1.579 10.054 1.00 0.00 N ATOM 1258 NH2 ARG B 41 -0.397 0.386 9.609 1.00 0.00 N ATOM 0 H ARG B 41 0.810 -2.588 4.247 1.00 0.00 H new ATOM 0 HA ARG B 41 -0.426 -4.835 5.425 1.00 0.00 H new ATOM 0 HB2 ARG B 41 1.311 -3.298 6.411 1.00 0.00 H new ATOM 0 HB3 ARG B 41 0.100 -2.035 6.511 1.00 0.00 H new ATOM 0 HG2 ARG B 41 -1.260 -3.395 8.057 1.00 0.00 H new ATOM 0 HG3 ARG B 41 -0.162 -4.751 7.882 1.00 0.00 H new ATOM 0 HD2 ARG B 41 0.303 -3.537 9.977 1.00 0.00 H new ATOM 0 HD3 ARG B 41 1.676 -3.432 8.894 1.00 0.00 H new ATOM 0 HE ARG B 41 1.396 -1.127 8.764 1.00 0.00 H new ATOM 0 HH11 ARG B 41 -1.587 -2.598 10.041 1.00 0.00 H new ATOM 0 HH12 ARG B 41 -2.323 -1.037 10.420 1.00 0.00 H new ATOM 0 HH21 ARG B 41 0.429 0.869 9.256 1.00 0.00 H new ATOM 0 HH22 ARG B 41 -1.183 0.922 9.976 1.00 0.00 H new ATOM 1272 N ARG B 42 -2.351 -2.207 4.920 1.00 0.00 N ATOM 1273 CA ARG B 42 -3.716 -1.718 4.978 1.00 0.00 C ATOM 1274 C ARG B 42 -4.646 -2.734 4.325 1.00 0.00 C ATOM 1275 O ARG B 42 -5.691 -3.068 4.880 1.00 0.00 O ATOM 1276 CB ARG B 42 -3.782 -0.369 4.256 1.00 0.00 C ATOM 1277 CG ARG B 42 -5.179 0.269 4.187 1.00 0.00 C ATOM 1278 CD ARG B 42 -5.833 0.534 5.547 1.00 0.00 C ATOM 1279 NE ARG B 42 -4.943 1.272 6.445 1.00 0.00 N ATOM 1280 CZ ARG B 42 -5.252 1.544 7.720 1.00 0.00 C ATOM 1281 NH1 ARG B 42 -6.419 1.130 8.232 1.00 0.00 N ATOM 1282 NH2 ARG B 42 -4.393 2.233 8.484 1.00 0.00 N ATOM 0 H ARG B 42 -1.698 -1.566 4.469 1.00 0.00 H new ATOM 0 HA ARG B 42 -4.032 -1.583 6.012 1.00 0.00 H new ATOM 0 HB2 ARG B 42 -3.107 0.326 4.756 1.00 0.00 H new ATOM 0 HB3 ARG B 42 -3.409 -0.500 3.240 1.00 0.00 H new ATOM 0 HG2 ARG B 42 -5.106 1.212 3.645 1.00 0.00 H new ATOM 0 HG3 ARG B 42 -5.832 -0.383 3.606 1.00 0.00 H new ATOM 0 HD2 ARG B 42 -6.754 1.099 5.403 1.00 0.00 H new ATOM 0 HD3 ARG B 42 -6.109 -0.414 6.008 1.00 0.00 H new ATOM 0 HE ARG B 42 -4.045 1.594 6.083 1.00 0.00 H new ATOM 0 HH11 ARG B 42 -7.074 0.607 7.651 1.00 0.00 H new ATOM 0 HH12 ARG B 42 -6.652 1.338 9.203 1.00 0.00 H new ATOM 0 HH21 ARG B 42 -3.505 2.550 8.095 1.00 0.00 H new ATOM 0 HH22 ARG B 42 -4.627 2.441 9.455 1.00 0.00 H new ATOM 1296 N ARG B 43 -4.261 -3.230 3.147 1.00 0.00 N ATOM 1297 CA ARG B 43 -5.045 -4.218 2.434 1.00 0.00 C ATOM 1298 C ARG B 43 -5.275 -5.422 3.339 1.00 0.00 C ATOM 1299 O ARG B 43 -6.331 -6.049 3.289 1.00 0.00 O ATOM 1300 CB ARG B 43 -4.290 -4.617 1.163 1.00 0.00 C ATOM 1301 CG ARG B 43 -5.085 -5.604 0.299 1.00 0.00 C ATOM 1302 CD ARG B 43 -4.388 -5.863 -1.039 1.00 0.00 C ATOM 1303 NE ARG B 43 -3.037 -6.404 -0.859 1.00 0.00 N ATOM 1304 CZ ARG B 43 -2.768 -7.673 -0.516 1.00 0.00 C ATOM 1305 NH1 ARG B 43 -3.759 -8.549 -0.297 1.00 0.00 N ATOM 1306 NH2 ARG B 43 -1.494 -8.069 -0.392 1.00 0.00 N ATOM 0 H ARG B 43 -3.402 -2.955 2.671 1.00 0.00 H new ATOM 0 HA ARG B 43 -6.017 -3.812 2.152 1.00 0.00 H new ATOM 0 HB2 ARG B 43 -4.068 -3.724 0.579 1.00 0.00 H new ATOM 0 HB3 ARG B 43 -3.334 -5.065 1.436 1.00 0.00 H new ATOM 0 HG2 ARG B 43 -5.205 -6.545 0.836 1.00 0.00 H new ATOM 0 HG3 ARG B 43 -6.085 -5.209 0.120 1.00 0.00 H new ATOM 0 HD2 ARG B 43 -4.983 -6.561 -1.628 1.00 0.00 H new ATOM 0 HD3 ARG B 43 -4.334 -4.933 -1.605 1.00 0.00 H new ATOM 0 HE ARG B 43 -2.249 -5.773 -1.004 1.00 0.00 H new ATOM 0 HH11 ARG B 43 -4.731 -8.254 -0.391 1.00 0.00 H new ATOM 0 HH12 ARG B 43 -3.541 -9.511 -0.037 1.00 0.00 H new ATOM 0 HH21 ARG B 43 -0.736 -7.407 -0.558 1.00 0.00 H new ATOM 0 HH22 ARG B 43 -1.282 -9.032 -0.132 1.00 0.00 H new ATOM 1320 N ARG B 44 -4.282 -5.744 4.171 1.00 0.00 N ATOM 1321 CA ARG B 44 -4.362 -6.894 5.050 1.00 0.00 C ATOM 1322 C ARG B 44 -5.483 -6.687 6.060 1.00 0.00 C ATOM 1323 O ARG B 44 -6.311 -7.573 6.259 1.00 0.00 O ATOM 1324 CB ARG B 44 -3.029 -7.082 5.778 1.00 0.00 C ATOM 1325 CG ARG B 44 -1.800 -7.103 4.862 1.00 0.00 C ATOM 1326 CD ARG B 44 -1.912 -8.137 3.742 1.00 0.00 C ATOM 1327 NE ARG B 44 -0.616 -8.341 3.094 1.00 0.00 N ATOM 1328 CZ ARG B 44 -0.395 -9.300 2.184 1.00 0.00 C ATOM 1329 NH1 ARG B 44 -1.381 -10.139 1.836 1.00 0.00 N ATOM 1330 NH2 ARG B 44 0.814 -9.420 1.619 1.00 0.00 N ATOM 0 H ARG B 44 -3.412 -5.216 4.248 1.00 0.00 H new ATOM 0 HA ARG B 44 -4.572 -7.786 4.461 1.00 0.00 H new ATOM 0 HB2 ARG B 44 -2.910 -6.279 6.505 1.00 0.00 H new ATOM 0 HB3 ARG B 44 -3.064 -8.016 6.338 1.00 0.00 H new ATOM 0 HG2 ARG B 44 -1.662 -6.114 4.425 1.00 0.00 H new ATOM 0 HG3 ARG B 44 -0.912 -7.315 5.458 1.00 0.00 H new ATOM 0 HD2 ARG B 44 -2.274 -9.082 4.148 1.00 0.00 H new ATOM 0 HD3 ARG B 44 -2.644 -7.805 3.006 1.00 0.00 H new ATOM 0 HE ARG B 44 0.156 -7.724 3.347 1.00 0.00 H new ATOM 0 HH11 ARG B 44 -2.302 -10.049 2.264 1.00 0.00 H new ATOM 0 HH12 ARG B 44 -1.210 -10.868 1.143 1.00 0.00 H new ATOM 0 HH21 ARG B 44 1.565 -8.782 1.881 1.00 0.00 H new ATOM 0 HH22 ARG B 44 0.983 -10.149 0.926 1.00 0.00 H new ATOM 1344 N TRP B 45 -5.510 -5.515 6.698 1.00 0.00 N ATOM 1345 CA TRP B 45 -6.500 -5.220 7.716 1.00 0.00 C ATOM 1346 C TRP B 45 -7.899 -5.363 7.135 1.00 0.00 C ATOM 1347 O TRP B 45 -8.727 -6.090 7.679 1.00 0.00 O ATOM 1348 CB TRP B 45 -6.286 -3.795 8.220 1.00 0.00 C ATOM 1349 CG TRP B 45 -7.248 -3.346 9.273 1.00 0.00 C ATOM 1350 CD1 TRP B 45 -7.112 -3.563 10.599 1.00 0.00 C ATOM 1351 CD2 TRP B 45 -8.491 -2.597 9.121 1.00 0.00 C ATOM 1352 NE1 TRP B 45 -8.175 -3.005 11.278 1.00 0.00 N ATOM 1353 CE2 TRP B 45 -9.055 -2.391 10.408 1.00 0.00 C ATOM 1354 CE3 TRP B 45 -9.200 -2.070 8.026 1.00 0.00 C ATOM 1355 CZ2 TRP B 45 -10.253 -1.697 10.601 1.00 0.00 C ATOM 1356 CZ3 TRP B 45 -10.406 -1.378 8.209 1.00 0.00 C ATOM 1357 CH2 TRP B 45 -10.931 -1.185 9.492 1.00 0.00 C ATOM 0 H TRP B 45 -4.851 -4.757 6.521 1.00 0.00 H new ATOM 0 HA TRP B 45 -6.394 -5.920 8.545 1.00 0.00 H new ATOM 0 HB2 TRP B 45 -5.274 -3.714 8.616 1.00 0.00 H new ATOM 0 HB3 TRP B 45 -6.353 -3.112 7.373 1.00 0.00 H new ATOM 0 HD1 TRP B 45 -6.292 -4.095 11.059 1.00 0.00 H new ATOM 0 HE1 TRP B 45 -8.296 -3.041 12.290 1.00 0.00 H new ATOM 0 HE3 TRP B 45 -8.809 -2.201 7.028 1.00 0.00 H new ATOM 0 HZ2 TRP B 45 -10.650 -1.558 11.596 1.00 0.00 H new ATOM 0 HZ3 TRP B 45 -10.935 -0.990 7.351 1.00 0.00 H new ATOM 0 HH2 TRP B 45 -11.856 -0.643 9.624 1.00 0.00 H new ATOM 1368 N ARG B 46 -8.165 -4.659 6.032 1.00 0.00 N ATOM 1369 CA ARG B 46 -9.479 -4.661 5.418 1.00 0.00 C ATOM 1370 C ARG B 46 -9.867 -6.092 5.071 1.00 0.00 C ATOM 1371 O ARG B 46 -10.882 -6.592 5.551 1.00 0.00 O ATOM 1372 CB ARG B 46 -9.458 -3.795 4.156 1.00 0.00 C ATOM 1373 CG ARG B 46 -9.098 -2.339 4.472 1.00 0.00 C ATOM 1374 CD ARG B 46 -9.230 -1.454 3.233 1.00 0.00 C ATOM 1375 NE ARG B 46 -8.329 -1.896 2.160 1.00 0.00 N ATOM 1376 CZ ARG B 46 -8.653 -2.680 1.117 1.00 0.00 C ATOM 1377 NH1 ARG B 46 -9.890 -3.172 0.955 1.00 0.00 N ATOM 1378 NH2 ARG B 46 -7.710 -2.980 0.213 1.00 0.00 N ATOM 0 H ARG B 46 -7.478 -4.080 5.550 1.00 0.00 H new ATOM 0 HA ARG B 46 -10.212 -4.250 6.112 1.00 0.00 H new ATOM 0 HB2 ARG B 46 -8.737 -4.202 3.447 1.00 0.00 H new ATOM 0 HB3 ARG B 46 -10.435 -3.832 3.673 1.00 0.00 H new ATOM 0 HG2 ARG B 46 -9.750 -1.964 5.261 1.00 0.00 H new ATOM 0 HG3 ARG B 46 -8.077 -2.288 4.851 1.00 0.00 H new ATOM 0 HD2 ARG B 46 -10.260 -1.475 2.877 1.00 0.00 H new ATOM 0 HD3 ARG B 46 -9.005 -0.421 3.497 1.00 0.00 H new ATOM 0 HE ARG B 46 -7.362 -1.576 2.211 1.00 0.00 H new ATOM 0 HH11 ARG B 46 -10.619 -2.954 1.635 1.00 0.00 H new ATOM 0 HH12 ARG B 46 -10.102 -3.764 0.152 1.00 0.00 H new ATOM 0 HH21 ARG B 46 -6.764 -2.615 0.323 1.00 0.00 H new ATOM 0 HH22 ARG B 46 -7.938 -3.573 -0.584 1.00 0.00 H new ATOM 1392 N GLU B 47 -9.052 -6.753 4.246 1.00 0.00 N ATOM 1393 CA GLU B 47 -9.286 -8.138 3.883 1.00 0.00 C ATOM 1394 C GLU B 47 -9.400 -8.980 5.147 1.00 0.00 C ATOM 1395 O GLU B 47 -10.110 -9.983 5.162 1.00 0.00 O ATOM 1396 CB GLU B 47 -8.129 -8.642 3.018 1.00 0.00 C ATOM 1397 CG GLU B 47 -8.295 -8.268 1.543 1.00 0.00 C ATOM 1398 CD GLU B 47 -8.504 -6.774 1.341 1.00 0.00 C ATOM 1399 OE1 GLU B 47 -7.563 -6.079 0.964 1.00 0.00 O ATOM 1400 OE2 GLU B 47 -9.766 -6.315 1.581 1.00 0.00 O ATOM 0 H GLU B 47 -8.222 -6.342 3.819 1.00 0.00 H new ATOM 0 HA GLU B 47 -10.214 -8.218 3.316 1.00 0.00 H new ATOM 0 HB2 GLU B 47 -7.193 -8.228 3.392 1.00 0.00 H new ATOM 0 HB3 GLU B 47 -8.057 -9.726 3.109 1.00 0.00 H new ATOM 0 HG2 GLU B 47 -7.412 -8.586 0.989 1.00 0.00 H new ATOM 0 HG3 GLU B 47 -9.144 -8.810 1.127 1.00 0.00 H new ATOM 1408 N ARG B 48 -8.711 -8.564 6.211 1.00 0.00 N ATOM 1409 CA ARG B 48 -8.751 -9.269 7.477 1.00 0.00 C ATOM 1410 C ARG B 48 -10.195 -9.399 7.945 1.00 0.00 C ATOM 1411 O ARG B 48 -10.619 -10.475 8.360 1.00 0.00 O ATOM 1412 CB ARG B 48 -7.940 -8.495 8.522 1.00 0.00 C ATOM 1413 CG ARG B 48 -6.429 -8.433 8.250 1.00 0.00 C ATOM 1414 CD ARG B 48 -5.654 -9.692 8.658 1.00 0.00 C ATOM 1415 NE ARG B 48 -5.725 -9.927 10.102 1.00 0.00 N ATOM 1416 CZ ARG B 48 -5.182 -11.001 10.693 1.00 0.00 C ATOM 1417 NH1 ARG B 48 -4.537 -11.917 9.958 1.00 0.00 N ATOM 1418 NH2 ARG B 48 -5.285 -11.158 12.020 1.00 0.00 N ATOM 0 H ARG B 48 -8.117 -7.735 6.212 1.00 0.00 H new ATOM 0 HA ARG B 48 -8.322 -10.263 7.350 1.00 0.00 H new ATOM 0 HB2 ARG B 48 -8.326 -7.477 8.580 1.00 0.00 H new ATOM 0 HB3 ARG B 48 -8.101 -8.953 9.498 1.00 0.00 H new ATOM 0 HG2 ARG B 48 -6.272 -8.254 7.186 1.00 0.00 H new ATOM 0 HG3 ARG B 48 -6.012 -7.578 8.782 1.00 0.00 H new ATOM 0 HD2 ARG B 48 -6.057 -10.555 8.128 1.00 0.00 H new ATOM 0 HD3 ARG B 48 -4.611 -9.591 8.356 1.00 0.00 H new ATOM 0 HE ARG B 48 -6.209 -9.243 10.684 1.00 0.00 H new ATOM 0 HH11 ARG B 48 -4.459 -11.798 8.948 1.00 0.00 H new ATOM 0 HH12 ARG B 48 -4.124 -12.734 10.408 1.00 0.00 H new ATOM 0 HH21 ARG B 48 -5.776 -10.461 12.579 1.00 0.00 H new ATOM 0 HH22 ARG B 48 -4.872 -11.975 12.470 1.00 0.00 H new ATOM 1432 N GLN B 49 -10.944 -8.296 7.895 1.00 0.00 N ATOM 1433 CA GLN B 49 -12.289 -8.259 8.437 1.00 0.00 C ATOM 1434 C GLN B 49 -13.209 -9.157 7.620 1.00 0.00 C ATOM 1435 O GLN B 49 -14.091 -9.804 8.178 1.00 0.00 O ATOM 1436 CB GLN B 49 -12.809 -6.822 8.412 1.00 0.00 C ATOM 1437 CG GLN B 49 -11.926 -5.879 9.231 1.00 0.00 C ATOM 1438 CD GLN B 49 -12.590 -4.517 9.367 1.00 0.00 C ATOM 1439 OE1 GLN B 49 -12.228 -3.574 8.667 1.00 0.00 O ATOM 1440 NE2 GLN B 49 -13.562 -4.418 10.276 1.00 0.00 N ATOM 0 H GLN B 49 -10.634 -7.417 7.481 1.00 0.00 H new ATOM 0 HA GLN B 49 -12.270 -8.620 9.465 1.00 0.00 H new ATOM 0 HB2 GLN B 49 -12.856 -6.471 7.381 1.00 0.00 H new ATOM 0 HB3 GLN B 49 -13.826 -6.798 8.803 1.00 0.00 H new ATOM 0 HG2 GLN B 49 -11.747 -6.304 10.219 1.00 0.00 H new ATOM 0 HG3 GLN B 49 -10.954 -5.771 8.750 1.00 0.00 H new ATOM 0 HE21 GLN B 49 -13.825 -5.232 10.832 1.00 0.00 H new ATOM 0 HE22 GLN B 49 -14.042 -3.529 10.415 1.00 0.00 H new ATOM 1449 N ARG B 50 -13.011 -9.200 6.300 1.00 0.00 N ATOM 1450 CA ARG B 50 -13.861 -10.006 5.445 1.00 0.00 C ATOM 1451 C ARG B 50 -13.788 -11.460 5.888 1.00 0.00 C ATOM 1452 O ARG B 50 -14.818 -12.108 6.062 1.00 0.00 O ATOM 1453 CB ARG B 50 -13.404 -9.872 3.996 1.00 0.00 C ATOM 1454 CG ARG B 50 -13.563 -8.421 3.546 1.00 0.00 C ATOM 1455 CD ARG B 50 -13.242 -8.285 2.057 1.00 0.00 C ATOM 1456 NE ARG B 50 -13.275 -6.882 1.634 1.00 0.00 N ATOM 1457 CZ ARG B 50 -14.402 -6.180 1.435 1.00 0.00 C ATOM 1458 NH1 ARG B 50 -15.602 -6.747 1.617 1.00 0.00 N ATOM 1459 NH2 ARG B 50 -14.324 -4.899 1.051 1.00 0.00 N ATOM 0 H ARG B 50 -12.275 -8.689 5.812 1.00 0.00 H new ATOM 0 HA ARG B 50 -14.892 -9.662 5.522 1.00 0.00 H new ATOM 0 HB2 ARG B 50 -12.363 -10.182 3.901 1.00 0.00 H new ATOM 0 HB3 ARG B 50 -13.992 -10.529 3.355 1.00 0.00 H new ATOM 0 HG2 ARG B 50 -14.582 -8.084 3.737 1.00 0.00 H new ATOM 0 HG3 ARG B 50 -12.901 -7.779 4.127 1.00 0.00 H new ATOM 0 HD2 ARG B 50 -12.257 -8.706 1.855 1.00 0.00 H new ATOM 0 HD3 ARG B 50 -13.960 -8.861 1.473 1.00 0.00 H new ATOM 0 HE ARG B 50 -12.385 -6.409 1.481 1.00 0.00 H new ATOM 0 HH11 ARG B 50 -15.666 -7.722 1.910 1.00 0.00 H new ATOM 0 HH12 ARG B 50 -16.451 -6.204 1.463 1.00 0.00 H new ATOM 0 HH21 ARG B 50 -13.412 -4.463 0.912 1.00 0.00 H new ATOM 0 HH22 ARG B 50 -15.176 -4.360 0.898 1.00 0.00 H new ATOM 1473 N ALA B 51 -12.570 -11.971 6.083 1.00 0.00 N ATOM 1474 CA ALA B 51 -12.377 -13.335 6.532 1.00 0.00 C ATOM 1475 C ALA B 51 -13.130 -13.548 7.838 1.00 0.00 C ATOM 1476 O ALA B 51 -13.920 -14.482 7.955 1.00 0.00 O ATOM 1477 CB ALA B 51 -10.886 -13.593 6.731 1.00 0.00 C ATOM 0 H ALA B 51 -11.705 -11.451 5.934 1.00 0.00 H new ATOM 0 HA ALA B 51 -12.761 -14.031 5.786 1.00 0.00 H new ATOM 0 HB1 ALA B 51 -10.736 -14.618 7.069 1.00 0.00 H new ATOM 0 HB2 ALA B 51 -10.361 -13.441 5.788 1.00 0.00 H new ATOM 0 HB3 ALA B 51 -10.494 -12.904 7.479 1.00 0.00 H new ATOM 1483 N ALA B 52 -12.888 -12.675 8.818 1.00 0.00 N ATOM 1484 CA ALA B 52 -13.550 -12.765 10.104 1.00 0.00 C ATOM 1485 C ALA B 52 -15.058 -12.726 9.904 1.00 0.00 C ATOM 1486 O ALA B 52 -15.770 -13.618 10.359 1.00 0.00 O ATOM 1487 CB ALA B 52 -13.102 -11.599 10.982 1.00 0.00 C ATOM 0 H ALA B 52 -12.234 -11.897 8.736 1.00 0.00 H new ATOM 0 HA ALA B 52 -13.285 -13.703 10.593 1.00 0.00 H new ATOM 0 HB1 ALA B 52 -13.597 -11.662 11.951 1.00 0.00 H new ATOM 0 HB2 ALA B 52 -12.022 -11.644 11.123 1.00 0.00 H new ATOM 0 HB3 ALA B 52 -13.366 -10.658 10.500 1.00 0.00 H new ATOM 1493 N ALA B 53 -15.544 -11.687 9.221 1.00 0.00 N ATOM 1494 CA ALA B 53 -16.963 -11.519 8.984 1.00 0.00 C ATOM 1495 C ALA B 53 -17.512 -12.739 8.258 1.00 0.00 C ATOM 1496 O ALA B 53 -18.458 -13.366 8.729 1.00 0.00 O ATOM 1497 CB ALA B 53 -17.184 -10.262 8.148 1.00 0.00 C ATOM 0 H ALA B 53 -14.963 -10.949 8.823 1.00 0.00 H new ATOM 0 HA ALA B 53 -17.486 -11.416 9.935 1.00 0.00 H new ATOM 0 HB1 ALA B 53 -18.250 -10.129 7.966 1.00 0.00 H new ATOM 0 HB2 ALA B 53 -16.797 -9.396 8.684 1.00 0.00 H new ATOM 0 HB3 ALA B 53 -16.663 -10.362 7.196 1.00 0.00 H new ATOM 1503 N ALA B 54 -16.920 -13.071 7.108 1.00 0.00 N ATOM 1504 CA ALA B 54 -17.366 -14.198 6.312 1.00 0.00 C ATOM 1505 C ALA B 54 -17.362 -15.462 7.160 1.00 0.00 C ATOM 1506 O ALA B 54 -18.389 -16.124 7.294 1.00 0.00 O ATOM 1507 CB ALA B 54 -16.436 -14.361 5.112 1.00 0.00 C ATOM 0 H ALA B 54 -16.126 -12.567 6.712 1.00 0.00 H new ATOM 0 HA ALA B 54 -18.382 -14.021 5.958 1.00 0.00 H new ATOM 0 HB1 ALA B 54 -16.765 -15.207 4.509 1.00 0.00 H new ATOM 0 HB2 ALA B 54 -16.459 -13.454 4.508 1.00 0.00 H new ATOM 0 HB3 ALA B 54 -15.419 -14.539 5.461 1.00 0.00 H new ATOM 1513 N ARG B 55 -16.204 -15.795 7.736 1.00 0.00 N ATOM 1514 CA ARG B 55 -16.073 -16.976 8.567 1.00 0.00 C ATOM 1515 C ARG B 55 -16.701 -16.699 9.926 1.00 0.00 C ATOM 1516 O ARG B 55 -15.987 -16.667 10.925 1.00 0.00 O ATOM 1517 CB ARG B 55 -14.593 -17.332 8.731 1.00 0.00 C ATOM 1518 CG ARG B 55 -13.946 -17.717 7.396 1.00 0.00 C ATOM 1519 CD ARG B 55 -12.479 -18.107 7.583 1.00 0.00 C ATOM 1520 NE ARG B 55 -12.341 -19.330 8.375 1.00 0.00 N ATOM 1521 CZ ARG B 55 -11.152 -19.876 8.666 1.00 0.00 C ATOM 1522 NH1 ARG B 55 -10.025 -19.299 8.229 1.00 0.00 N ATOM 1523 NH2 ARG B 55 -11.091 -20.998 9.395 1.00 0.00 N ATOM 1524 OXT ARG B 55 -18.051 -16.504 9.925 1.00 0.00 O ATOM 0 H ARG B 55 -15.344 -15.255 7.636 1.00 0.00 H new ATOM 0 HA ARG B 55 -16.584 -17.817 8.097 1.00 0.00 H new ATOM 0 HB2 ARG B 55 -14.061 -16.483 9.161 1.00 0.00 H new ATOM 0 HB3 ARG B 55 -14.494 -18.159 9.434 1.00 0.00 H new ATOM 0 HG2 ARG B 55 -14.492 -18.549 6.951 1.00 0.00 H new ATOM 0 HG3 ARG B 55 -14.017 -16.881 6.700 1.00 0.00 H new ATOM 0 HD2 ARG B 55 -12.013 -18.250 6.608 1.00 0.00 H new ATOM 0 HD3 ARG B 55 -11.946 -17.293 8.074 1.00 0.00 H new ATOM 0 HE ARG B 55 -13.185 -19.786 8.720 1.00 0.00 H new ATOM 0 HH11 ARG B 55 -10.072 -18.444 7.675 1.00 0.00 H new ATOM 0 HH12 ARG B 55 -9.120 -19.715 8.451 1.00 0.00 H new ATOM 0 HH21 ARG B 55 -11.949 -21.437 9.729 1.00 0.00 H new ATOM 0 HH22 ARG B 55 -10.186 -21.414 9.617 1.00 0.00 H new