USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=2 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 34 THR OG1 : rot 180:sc= 0.00303 USER MOD Set 1.2: B 36 GLN :FLIP amide:sc= -0.763 F(o=-1.5,f=-0.76) USER MOD Single : B 40 ASN : amide:sc= -0.921 K(o=-0.92,f=-1.8) USER MOD Single : B 49 GLN : amide:sc= -0.146 X(o=-0.15,f=-0.098) USER MOD ----------------------------------------------------------------- ATOM 1106 N ASP B 33 9.136 1.424 7.747 1.00 0.00 N ATOM 1107 CA ASP B 33 7.677 1.494 7.576 1.00 0.00 C ATOM 1108 C ASP B 33 7.312 2.629 6.627 1.00 0.00 C ATOM 1109 O ASP B 33 7.001 3.736 7.061 1.00 0.00 O ATOM 1110 CB ASP B 33 7.019 1.700 8.940 1.00 0.00 C ATOM 1111 CG ASP B 33 5.500 1.661 8.838 1.00 0.00 C ATOM 1112 OD1 ASP B 33 4.906 0.629 9.141 1.00 0.00 O ATOM 1113 OD2 ASP B 33 4.899 2.810 8.416 1.00 0.00 O ATOM 0 HA ASP B 33 7.316 0.561 7.143 1.00 0.00 H new ATOM 0 HB2 ASP B 33 7.358 0.927 9.629 1.00 0.00 H new ATOM 0 HB3 ASP B 33 7.332 2.658 9.356 1.00 0.00 H new ATOM 1121 N THR B 34 7.366 2.345 5.322 1.00 0.00 N ATOM 1122 CA THR B 34 7.106 3.327 4.286 1.00 0.00 C ATOM 1123 C THR B 34 5.603 3.423 4.051 1.00 0.00 C ATOM 1124 O THR B 34 4.833 2.664 4.634 1.00 0.00 O ATOM 1125 CB THR B 34 7.822 2.909 2.997 1.00 0.00 C ATOM 1126 OG1 THR B 34 7.382 1.622 2.627 1.00 0.00 O ATOM 1127 CG2 THR B 34 9.340 2.876 3.186 1.00 0.00 C ATOM 0 H THR B 34 7.594 1.419 4.961 1.00 0.00 H new ATOM 0 HA THR B 34 7.480 4.303 4.596 1.00 0.00 H new ATOM 0 HB THR B 34 7.587 3.639 2.222 1.00 0.00 H new ATOM 0 HG1 THR B 34 7.834 1.347 1.802 1.00 0.00 H new ATOM 0 HG21 THR B 34 9.816 2.576 2.253 1.00 0.00 H new ATOM 0 HG22 THR B 34 9.693 3.867 3.471 1.00 0.00 H new ATOM 0 HG23 THR B 34 9.594 2.161 3.969 1.00 0.00 H new ATOM 1135 N ARG B 35 5.188 4.360 3.196 1.00 0.00 N ATOM 1136 CA ARG B 35 3.789 4.538 2.856 1.00 0.00 C ATOM 1137 C ARG B 35 3.224 3.215 2.357 1.00 0.00 C ATOM 1138 O ARG B 35 2.047 2.923 2.561 1.00 0.00 O ATOM 1139 CB ARG B 35 3.657 5.606 1.768 1.00 0.00 C ATOM 1140 CG ARG B 35 4.042 6.996 2.286 1.00 0.00 C ATOM 1141 CD ARG B 35 4.000 8.043 1.171 1.00 0.00 C ATOM 1142 NE ARG B 35 2.641 8.252 0.655 1.00 0.00 N ATOM 1143 CZ ARG B 35 2.096 7.632 -0.406 1.00 0.00 C ATOM 1144 NH1 ARG B 35 2.750 6.664 -1.064 1.00 0.00 N ATOM 1145 NH2 ARG B 35 0.869 7.985 -0.813 1.00 0.00 N ATOM 0 H ARG B 35 5.816 5.011 2.725 1.00 0.00 H new ATOM 0 HA ARG B 35 3.234 4.860 3.737 1.00 0.00 H new ATOM 0 HB2 ARG B 35 4.293 5.344 0.922 1.00 0.00 H new ATOM 0 HB3 ARG B 35 2.631 5.626 1.401 1.00 0.00 H new ATOM 0 HG2 ARG B 35 3.362 7.288 3.086 1.00 0.00 H new ATOM 0 HG3 ARG B 35 5.043 6.961 2.715 1.00 0.00 H new ATOM 0 HD2 ARG B 35 4.393 8.988 1.547 1.00 0.00 H new ATOM 0 HD3 ARG B 35 4.652 7.729 0.356 1.00 0.00 H new ATOM 0 HE ARG B 35 2.058 8.929 1.146 1.00 0.00 H new ATOM 0 HH11 ARG B 35 3.683 6.383 -0.762 1.00 0.00 H new ATOM 0 HH12 ARG B 35 2.315 6.209 -1.866 1.00 0.00 H new ATOM 0 HH21 ARG B 35 0.359 8.717 -0.319 1.00 0.00 H new ATOM 0 HH22 ARG B 35 0.445 7.522 -1.617 1.00 0.00 H new ATOM 1159 N GLN B 36 4.069 2.416 1.702 1.00 0.00 N ATOM 1160 CA GLN B 36 3.654 1.149 1.131 1.00 0.00 C ATOM 1161 C GLN B 36 3.292 0.183 2.251 1.00 0.00 C ATOM 1162 O GLN B 36 2.204 -0.388 2.236 1.00 0.00 O ATOM 1163 CB GLN B 36 4.789 0.568 0.284 1.00 0.00 C ATOM 1164 CG GLN B 36 4.943 1.255 -1.077 1.00 0.00 C ATOM 1165 CD GLN B 36 5.267 2.738 -0.951 1.00 0.00 C ATOM 1166 OE1 GLN B 36 6.341 3.058 -0.227 1.00 0.00 O flip ATOM 1167 NE2 GLN B 36 4.556 3.578 -1.498 1.00 0.00 N flip ATOM 0 H GLN B 36 5.055 2.635 1.557 1.00 0.00 H new ATOM 0 HA GLN B 36 2.782 1.304 0.495 1.00 0.00 H new ATOM 0 HB2 GLN B 36 5.725 0.655 0.835 1.00 0.00 H new ATOM 0 HB3 GLN B 36 4.609 -0.496 0.128 1.00 0.00 H new ATOM 0 HG2 GLN B 36 5.733 0.761 -1.642 1.00 0.00 H new ATOM 0 HG3 GLN B 36 4.021 1.135 -1.647 1.00 0.00 H new ATOM 0 HE21 GLN B 36 3.745 3.283 -2.042 1.00 0.00 H new ATOM 0 HE22 GLN B 36 4.777 4.570 -1.408 1.00 0.00 H new ATOM 1176 N ALA B 37 4.206 0.002 3.211 1.00 0.00 N ATOM 1177 CA ALA B 37 4.012 -0.897 4.335 1.00 0.00 C ATOM 1178 C ALA B 37 2.662 -0.633 4.989 1.00 0.00 C ATOM 1179 O ALA B 37 1.907 -1.565 5.254 1.00 0.00 O ATOM 1180 CB ALA B 37 5.135 -0.682 5.345 1.00 0.00 C ATOM 0 H ALA B 37 5.105 0.483 3.222 1.00 0.00 H new ATOM 0 HA ALA B 37 4.030 -1.929 3.984 1.00 0.00 H new ATOM 0 HB1 ALA B 37 4.996 -1.354 6.192 1.00 0.00 H new ATOM 0 HB2 ALA B 37 6.095 -0.889 4.871 1.00 0.00 H new ATOM 0 HB3 ALA B 37 5.118 0.350 5.694 1.00 0.00 H new ATOM 1186 N ARG B 38 2.348 0.642 5.230 1.00 0.00 N ATOM 1187 CA ARG B 38 1.067 1.017 5.795 1.00 0.00 C ATOM 1188 C ARG B 38 -0.053 0.513 4.896 1.00 0.00 C ATOM 1189 O ARG B 38 -0.981 -0.144 5.364 1.00 0.00 O ATOM 1190 CB ARG B 38 0.995 2.537 5.916 1.00 0.00 C ATOM 1191 CG ARG B 38 2.084 3.029 6.868 1.00 0.00 C ATOM 1192 CD ARG B 38 2.034 4.551 6.997 1.00 0.00 C ATOM 1193 NE ARG B 38 3.068 5.034 7.911 1.00 0.00 N ATOM 1194 CZ ARG B 38 3.175 6.320 8.270 1.00 0.00 C ATOM 1195 NH1 ARG B 38 2.314 7.225 7.784 1.00 0.00 N ATOM 1196 NH2 ARG B 38 4.143 6.702 9.115 1.00 0.00 N ATOM 0 H ARG B 38 2.970 1.427 5.039 1.00 0.00 H new ATOM 0 HA ARG B 38 0.956 0.572 6.784 1.00 0.00 H new ATOM 0 HB2 ARG B 38 1.121 2.996 4.935 1.00 0.00 H new ATOM 0 HB3 ARG B 38 0.014 2.836 6.284 1.00 0.00 H new ATOM 0 HG2 ARG B 38 1.953 2.570 7.848 1.00 0.00 H new ATOM 0 HG3 ARG B 38 3.063 2.721 6.500 1.00 0.00 H new ATOM 0 HD2 ARG B 38 2.169 5.007 6.016 1.00 0.00 H new ATOM 0 HD3 ARG B 38 1.052 4.857 7.359 1.00 0.00 H new ATOM 0 HE ARG B 38 3.736 4.363 8.291 1.00 0.00 H new ATOM 0 HH11 ARG B 38 1.578 6.934 7.141 1.00 0.00 H new ATOM 0 HH12 ARG B 38 2.395 8.204 8.057 1.00 0.00 H new ATOM 0 HH21 ARG B 38 4.798 6.013 9.485 1.00 0.00 H new ATOM 0 HH22 ARG B 38 4.224 7.681 9.388 1.00 0.00 H new ATOM 1210 N ARG B 39 0.032 0.833 3.603 1.00 0.00 N ATOM 1211 CA ARG B 39 -1.002 0.484 2.649 1.00 0.00 C ATOM 1212 C ARG B 39 -1.102 -1.031 2.524 1.00 0.00 C ATOM 1213 O ARG B 39 -2.200 -1.581 2.525 1.00 0.00 O ATOM 1214 CB ARG B 39 -0.659 1.118 1.304 1.00 0.00 C ATOM 1215 CG ARG B 39 -1.803 0.888 0.317 1.00 0.00 C ATOM 1216 CD ARG B 39 -1.507 1.579 -1.014 1.00 0.00 C ATOM 1217 NE ARG B 39 -2.574 1.335 -1.988 1.00 0.00 N ATOM 1218 CZ ARG B 39 -3.770 1.944 -1.969 1.00 0.00 C ATOM 1219 NH1 ARG B 39 -4.066 2.842 -1.018 1.00 0.00 N ATOM 1220 NH2 ARG B 39 -4.678 1.651 -2.910 1.00 0.00 N ATOM 0 H ARG B 39 0.819 1.339 3.197 1.00 0.00 H new ATOM 0 HA ARG B 39 -1.968 0.859 2.987 1.00 0.00 H new ATOM 0 HB2 ARG B 39 -0.484 2.187 1.429 1.00 0.00 H new ATOM 0 HB3 ARG B 39 0.263 0.688 0.913 1.00 0.00 H new ATOM 0 HG2 ARG B 39 -1.943 -0.181 0.156 1.00 0.00 H new ATOM 0 HG3 ARG B 39 -2.734 1.272 0.734 1.00 0.00 H new ATOM 0 HD2 ARG B 39 -1.397 2.651 -0.853 1.00 0.00 H new ATOM 0 HD3 ARG B 39 -0.559 1.217 -1.411 1.00 0.00 H new ATOM 0 HE ARG B 39 -2.396 0.658 -2.730 1.00 0.00 H new ATOM 0 HH11 ARG B 39 -3.379 3.069 -0.299 1.00 0.00 H new ATOM 0 HH12 ARG B 39 -4.978 3.298 -1.014 1.00 0.00 H new ATOM 0 HH21 ARG B 39 -4.459 0.968 -3.635 1.00 0.00 H new ATOM 0 HH22 ARG B 39 -5.589 2.111 -2.901 1.00 0.00 H new ATOM 1234 N ASN B 40 0.048 -1.705 2.428 1.00 0.00 N ATOM 1235 CA ASN B 40 0.091 -3.153 2.347 1.00 0.00 C ATOM 1236 C ASN B 40 -0.667 -3.751 3.526 1.00 0.00 C ATOM 1237 O ASN B 40 -1.443 -4.688 3.347 1.00 0.00 O ATOM 1238 CB ASN B 40 1.552 -3.602 2.346 1.00 0.00 C ATOM 1239 CG ASN B 40 2.304 -3.010 1.156 1.00 0.00 C ATOM 1240 OD1 ASN B 40 1.693 -2.664 0.148 1.00 0.00 O ATOM 1241 ND2 ASN B 40 3.630 -2.882 1.273 1.00 0.00 N ATOM 0 H ASN B 40 0.965 -1.258 2.405 1.00 0.00 H new ATOM 0 HA ASN B 40 -0.384 -3.498 1.429 1.00 0.00 H new ATOM 0 HB2 ASN B 40 2.032 -3.293 3.275 1.00 0.00 H new ATOM 0 HB3 ASN B 40 1.602 -4.690 2.308 1.00 0.00 H new ATOM 0 HD21 ASN B 40 4.174 -2.484 0.507 1.00 0.00 H new ATOM 0 HD22 ASN B 40 4.098 -3.182 2.128 1.00 0.00 H new ATOM 1248 N ARG B 41 -0.472 -3.191 4.724 1.00 0.00 N ATOM 1249 CA ARG B 41 -1.236 -3.596 5.890 1.00 0.00 C ATOM 1250 C ARG B 41 -2.643 -3.024 5.794 1.00 0.00 C ATOM 1251 O ARG B 41 -3.605 -3.675 6.195 1.00 0.00 O ATOM 1252 CB ARG B 41 -0.555 -3.085 7.160 1.00 0.00 C ATOM 1253 CG ARG B 41 0.754 -3.829 7.435 1.00 0.00 C ATOM 1254 CD ARG B 41 1.444 -3.285 8.687 1.00 0.00 C ATOM 1255 NE ARG B 41 1.894 -1.905 8.500 1.00 0.00 N ATOM 1256 CZ ARG B 41 2.487 -1.200 9.473 1.00 0.00 C ATOM 1257 NH1 ARG B 41 2.682 -1.754 10.678 1.00 0.00 N ATOM 1258 NH2 ARG B 41 2.885 0.059 9.243 1.00 0.00 N ATOM 0 H ARG B 41 0.211 -2.455 4.904 1.00 0.00 H new ATOM 0 HA ARG B 41 -1.288 -4.684 5.929 1.00 0.00 H new ATOM 0 HB2 ARG B 41 -0.354 -2.018 7.062 1.00 0.00 H new ATOM 0 HB3 ARG B 41 -1.228 -3.206 8.009 1.00 0.00 H new ATOM 0 HG2 ARG B 41 0.552 -4.893 7.561 1.00 0.00 H new ATOM 0 HG3 ARG B 41 1.419 -3.730 6.577 1.00 0.00 H new ATOM 0 HD2 ARG B 41 0.756 -3.332 9.531 1.00 0.00 H new ATOM 0 HD3 ARG B 41 2.298 -3.916 8.935 1.00 0.00 H new ATOM 0 HE ARG B 41 1.750 -1.462 7.592 1.00 0.00 H new ATOM 0 HH11 ARG B 41 2.379 -2.712 10.854 1.00 0.00 H new ATOM 0 HH12 ARG B 41 3.133 -1.218 11.419 1.00 0.00 H new ATOM 0 HH21 ARG B 41 2.737 0.481 8.327 1.00 0.00 H new ATOM 0 HH22 ARG B 41 3.336 0.595 9.984 1.00 0.00 H new ATOM 1272 N ARG B 42 -2.765 -1.805 5.264 1.00 0.00 N ATOM 1273 CA ARG B 42 -4.059 -1.166 5.122 1.00 0.00 C ATOM 1274 C ARG B 42 -4.954 -2.057 4.271 1.00 0.00 C ATOM 1275 O ARG B 42 -6.008 -2.498 4.723 1.00 0.00 O ATOM 1276 CB ARG B 42 -3.866 0.206 4.472 1.00 0.00 C ATOM 1277 CG ARG B 42 -5.173 0.950 4.173 1.00 0.00 C ATOM 1278 CD ARG B 42 -6.118 1.054 5.372 1.00 0.00 C ATOM 1279 NE ARG B 42 -5.418 1.496 6.581 1.00 0.00 N ATOM 1280 CZ ARG B 42 -5.993 1.532 7.791 1.00 0.00 C ATOM 1281 NH1 ARG B 42 -7.269 1.154 7.943 1.00 0.00 N ATOM 1282 NH2 ARG B 42 -5.289 1.951 8.852 1.00 0.00 N ATOM 0 H ARG B 42 -1.979 -1.247 4.929 1.00 0.00 H new ATOM 0 HA ARG B 42 -4.532 -1.024 6.094 1.00 0.00 H new ATOM 0 HB2 ARG B 42 -3.252 0.823 5.128 1.00 0.00 H new ATOM 0 HB3 ARG B 42 -3.312 0.080 3.542 1.00 0.00 H new ATOM 0 HG2 ARG B 42 -4.935 1.954 3.822 1.00 0.00 H new ATOM 0 HG3 ARG B 42 -5.690 0.442 3.359 1.00 0.00 H new ATOM 0 HD2 ARG B 42 -6.922 1.753 5.141 1.00 0.00 H new ATOM 0 HD3 ARG B 42 -6.581 0.084 5.554 1.00 0.00 H new ATOM 0 HE ARG B 42 -4.445 1.791 6.498 1.00 0.00 H new ATOM 0 HH11 ARG B 42 -7.807 0.837 7.136 1.00 0.00 H new ATOM 0 HH12 ARG B 42 -7.703 1.183 8.866 1.00 0.00 H new ATOM 0 HH21 ARG B 42 -4.318 2.242 8.737 1.00 0.00 H new ATOM 0 HH22 ARG B 42 -5.724 1.979 9.774 1.00 0.00 H new ATOM 1296 N ARG B 43 -4.510 -2.338 3.043 1.00 0.00 N ATOM 1297 CA ARG B 43 -5.172 -3.292 2.175 1.00 0.00 C ATOM 1298 C ARG B 43 -5.358 -4.598 2.932 1.00 0.00 C ATOM 1299 O ARG B 43 -6.306 -5.340 2.684 1.00 0.00 O ATOM 1300 CB ARG B 43 -4.314 -3.534 0.933 1.00 0.00 C ATOM 1301 CG ARG B 43 -4.319 -2.319 0.001 1.00 0.00 C ATOM 1302 CD ARG B 43 -3.313 -2.489 -1.139 1.00 0.00 C ATOM 1303 NE ARG B 43 -3.579 -3.689 -1.932 1.00 0.00 N ATOM 1304 CZ ARG B 43 -2.874 -4.003 -3.028 1.00 0.00 C ATOM 1305 NH1 ARG B 43 -1.884 -3.201 -3.440 1.00 0.00 N ATOM 1306 NH2 ARG B 43 -3.160 -5.120 -3.711 1.00 0.00 N ATOM 0 H ARG B 43 -3.682 -1.907 2.631 1.00 0.00 H new ATOM 0 HA ARG B 43 -6.143 -2.903 1.867 1.00 0.00 H new ATOM 0 HB2 ARG B 43 -3.291 -3.758 1.235 1.00 0.00 H new ATOM 0 HB3 ARG B 43 -4.687 -4.407 0.397 1.00 0.00 H new ATOM 0 HG2 ARG B 43 -5.318 -2.178 -0.411 1.00 0.00 H new ATOM 0 HG3 ARG B 43 -4.079 -1.421 0.570 1.00 0.00 H new ATOM 0 HD2 ARG B 43 -3.347 -1.612 -1.786 1.00 0.00 H new ATOM 0 HD3 ARG B 43 -2.305 -2.543 -0.728 1.00 0.00 H new ATOM 0 HE ARG B 43 -4.332 -4.312 -1.639 1.00 0.00 H new ATOM 0 HH11 ARG B 43 -1.666 -2.351 -2.920 1.00 0.00 H new ATOM 0 HH12 ARG B 43 -1.348 -3.440 -4.274 1.00 0.00 H new ATOM 0 HH21 ARG B 43 -3.914 -5.731 -3.397 1.00 0.00 H new ATOM 0 HH22 ARG B 43 -2.624 -5.359 -4.545 1.00 0.00 H new ATOM 1320 N ARG B 44 -4.435 -4.871 3.855 1.00 0.00 N ATOM 1321 CA ARG B 44 -4.412 -6.110 4.603 1.00 0.00 C ATOM 1322 C ARG B 44 -5.685 -6.239 5.430 1.00 0.00 C ATOM 1323 O ARG B 44 -6.328 -7.286 5.421 1.00 0.00 O ATOM 1324 CB ARG B 44 -3.178 -6.099 5.506 1.00 0.00 C ATOM 1325 CG ARG B 44 -2.948 -7.395 6.295 1.00 0.00 C ATOM 1326 CD ARG B 44 -2.768 -8.656 5.444 1.00 0.00 C ATOM 1327 NE ARG B 44 -1.830 -8.456 4.336 1.00 0.00 N ATOM 1328 CZ ARG B 44 -1.576 -9.404 3.424 1.00 0.00 C ATOM 1329 NH1 ARG B 44 -2.189 -10.593 3.503 1.00 0.00 N ATOM 1330 NH2 ARG B 44 -0.707 -9.163 2.433 1.00 0.00 N ATOM 0 H ARG B 44 -3.681 -4.229 4.100 1.00 0.00 H new ATOM 0 HA ARG B 44 -4.363 -6.964 3.927 1.00 0.00 H new ATOM 0 HB2 ARG B 44 -2.298 -5.902 4.893 1.00 0.00 H new ATOM 0 HB3 ARG B 44 -3.268 -5.272 6.210 1.00 0.00 H new ATOM 0 HG2 ARG B 44 -2.064 -7.269 6.919 1.00 0.00 H new ATOM 0 HG3 ARG B 44 -3.793 -7.547 6.966 1.00 0.00 H new ATOM 0 HD2 ARG B 44 -2.411 -9.469 6.076 1.00 0.00 H new ATOM 0 HD3 ARG B 44 -3.735 -8.963 5.046 1.00 0.00 H new ATOM 0 HE ARG B 44 -1.351 -7.559 4.256 1.00 0.00 H new ATOM 0 HH11 ARG B 44 -2.850 -10.777 4.258 1.00 0.00 H new ATOM 0 HH12 ARG B 44 -1.995 -11.314 2.808 1.00 0.00 H new ATOM 0 HH21 ARG B 44 -0.239 -8.258 2.373 1.00 0.00 H new ATOM 0 HH22 ARG B 44 -0.513 -9.884 1.738 1.00 0.00 H new ATOM 1344 N TRP B 45 -6.047 -5.172 6.145 1.00 0.00 N ATOM 1345 CA TRP B 45 -7.220 -5.180 6.998 1.00 0.00 C ATOM 1346 C TRP B 45 -8.455 -5.514 6.174 1.00 0.00 C ATOM 1347 O TRP B 45 -9.301 -6.293 6.607 1.00 0.00 O ATOM 1348 CB TRP B 45 -7.387 -3.805 7.641 1.00 0.00 C ATOM 1349 CG TRP B 45 -8.616 -3.665 8.482 1.00 0.00 C ATOM 1350 CD1 TRP B 45 -8.686 -3.905 9.808 1.00 0.00 C ATOM 1351 CD2 TRP B 45 -9.967 -3.286 8.077 1.00 0.00 C ATOM 1352 NE1 TRP B 45 -9.978 -3.715 10.253 1.00 0.00 N ATOM 1353 CE2 TRP B 45 -10.811 -3.338 9.218 1.00 0.00 C ATOM 1354 CE3 TRP B 45 -10.565 -2.904 6.863 1.00 0.00 C ATOM 1355 CZ2 TRP B 45 -12.176 -3.042 9.156 1.00 0.00 C ATOM 1356 CZ3 TRP B 45 -11.936 -2.619 6.787 1.00 0.00 C ATOM 1357 CH2 TRP B 45 -12.743 -2.686 7.929 1.00 0.00 C ATOM 0 H TRP B 45 -5.536 -4.289 6.145 1.00 0.00 H new ATOM 0 HA TRP B 45 -7.097 -5.934 7.776 1.00 0.00 H new ATOM 0 HB2 TRP B 45 -6.513 -3.597 8.258 1.00 0.00 H new ATOM 0 HB3 TRP B 45 -7.410 -3.050 6.855 1.00 0.00 H new ATOM 0 HD1 TRP B 45 -7.854 -4.202 10.429 1.00 0.00 H new ATOM 0 HE1 TRP B 45 -10.279 -3.837 11.220 1.00 0.00 H new ATOM 0 HE3 TRP B 45 -9.958 -2.829 5.973 1.00 0.00 H new ATOM 0 HZ2 TRP B 45 -12.786 -3.088 10.046 1.00 0.00 H new ATOM 0 HZ3 TRP B 45 -12.374 -2.345 5.838 1.00 0.00 H new ATOM 0 HH2 TRP B 45 -13.798 -2.464 7.862 1.00 0.00 H new ATOM 1368 N ARG B 46 -8.561 -4.914 4.987 1.00 0.00 N ATOM 1369 CA ARG B 46 -9.721 -5.097 4.137 1.00 0.00 C ATOM 1370 C ARG B 46 -9.758 -6.538 3.649 1.00 0.00 C ATOM 1371 O ARG B 46 -10.689 -7.275 3.966 1.00 0.00 O ATOM 1372 CB ARG B 46 -9.642 -4.126 2.958 1.00 0.00 C ATOM 1373 CG ARG B 46 -9.808 -2.673 3.421 1.00 0.00 C ATOM 1374 CD ARG B 46 -9.620 -1.690 2.265 1.00 0.00 C ATOM 1375 NE ARG B 46 -10.596 -1.916 1.197 1.00 0.00 N ATOM 1376 CZ ARG B 46 -11.886 -1.551 1.257 1.00 0.00 C ATOM 1377 NH1 ARG B 46 -12.373 -0.927 2.339 1.00 0.00 N ATOM 1378 NH2 ARG B 46 -12.697 -1.816 0.224 1.00 0.00 N ATOM 0 H ARG B 46 -7.849 -4.296 4.598 1.00 0.00 H new ATOM 0 HA ARG B 46 -10.635 -4.892 4.695 1.00 0.00 H new ATOM 0 HB2 ARG B 46 -8.683 -4.242 2.452 1.00 0.00 H new ATOM 0 HB3 ARG B 46 -10.417 -4.369 2.231 1.00 0.00 H new ATOM 0 HG2 ARG B 46 -10.799 -2.540 3.855 1.00 0.00 H new ATOM 0 HG3 ARG B 46 -9.084 -2.455 4.206 1.00 0.00 H new ATOM 0 HD2 ARG B 46 -9.716 -0.670 2.636 1.00 0.00 H new ATOM 0 HD3 ARG B 46 -8.612 -1.789 1.863 1.00 0.00 H new ATOM 0 HE ARG B 46 -10.273 -2.383 0.349 1.00 0.00 H new ATOM 0 HH11 ARG B 46 -11.761 -0.724 3.129 1.00 0.00 H new ATOM 0 HH12 ARG B 46 -13.355 -0.655 2.372 1.00 0.00 H new ATOM 0 HH21 ARG B 46 -12.333 -2.292 -0.601 1.00 0.00 H new ATOM 0 HH22 ARG B 46 -13.679 -1.541 0.263 1.00 0.00 H new ATOM 1392 N GLU B 47 -8.737 -6.942 2.891 1.00 0.00 N ATOM 1393 CA GLU B 47 -8.622 -8.313 2.431 1.00 0.00 C ATOM 1394 C GLU B 47 -8.674 -9.245 3.634 1.00 0.00 C ATOM 1395 O GLU B 47 -9.357 -10.267 3.606 1.00 0.00 O ATOM 1396 CB GLU B 47 -7.299 -8.501 1.686 1.00 0.00 C ATOM 1397 CG GLU B 47 -7.231 -7.658 0.412 1.00 0.00 C ATOM 1398 CD GLU B 47 -5.916 -7.896 -0.316 1.00 0.00 C ATOM 1399 OE1 GLU B 47 -5.150 -6.953 -0.496 1.00 0.00 O ATOM 1400 OE2 GLU B 47 -5.685 -9.178 -0.722 1.00 0.00 O ATOM 0 H GLU B 47 -7.979 -6.331 2.586 1.00 0.00 H new ATOM 0 HA GLU B 47 -9.444 -8.543 1.753 1.00 0.00 H new ATOM 0 HB2 GLU B 47 -6.472 -8.231 2.343 1.00 0.00 H new ATOM 0 HB3 GLU B 47 -7.173 -9.553 1.431 1.00 0.00 H new ATOM 0 HG2 GLU B 47 -8.066 -7.909 -0.242 1.00 0.00 H new ATOM 0 HG3 GLU B 47 -7.329 -6.602 0.662 1.00 0.00 H new ATOM 1408 N ARG B 48 -7.950 -8.881 4.695 1.00 0.00 N ATOM 1409 CA ARG B 48 -7.894 -9.668 5.910 1.00 0.00 C ATOM 1410 C ARG B 48 -9.302 -9.777 6.493 1.00 0.00 C ATOM 1411 O ARG B 48 -9.815 -10.879 6.678 1.00 0.00 O ATOM 1412 CB ARG B 48 -6.914 -8.985 6.872 1.00 0.00 C ATOM 1413 CG ARG B 48 -6.318 -9.907 7.941 1.00 0.00 C ATOM 1414 CD ARG B 48 -7.344 -10.548 8.875 1.00 0.00 C ATOM 1415 NE ARG B 48 -8.254 -9.560 9.456 1.00 0.00 N ATOM 1416 CZ ARG B 48 -9.198 -9.889 10.347 1.00 0.00 C ATOM 1417 NH1 ARG B 48 -9.331 -11.162 10.741 1.00 0.00 N ATOM 1418 NH2 ARG B 48 -10.009 -8.945 10.846 1.00 0.00 N ATOM 0 H ARG B 48 -7.389 -8.030 4.727 1.00 0.00 H new ATOM 0 HA ARG B 48 -7.539 -10.681 5.722 1.00 0.00 H new ATOM 0 HB2 ARG B 48 -6.100 -8.550 6.292 1.00 0.00 H new ATOM 0 HB3 ARG B 48 -7.427 -8.161 7.368 1.00 0.00 H new ATOM 0 HG2 ARG B 48 -5.754 -10.697 7.446 1.00 0.00 H new ATOM 0 HG3 ARG B 48 -5.609 -9.336 8.540 1.00 0.00 H new ATOM 0 HD2 ARG B 48 -7.921 -11.291 8.324 1.00 0.00 H new ATOM 0 HD3 ARG B 48 -6.825 -11.076 9.675 1.00 0.00 H new ATOM 0 HE ARG B 48 -8.166 -8.584 9.172 1.00 0.00 H new ATOM 0 HH11 ARG B 48 -8.713 -11.880 10.362 1.00 0.00 H new ATOM 0 HH12 ARG B 48 -10.050 -11.413 11.420 1.00 0.00 H new ATOM 0 HH21 ARG B 48 -9.907 -7.975 10.547 1.00 0.00 H new ATOM 0 HH22 ARG B 48 -10.728 -9.197 11.525 1.00 0.00 H new ATOM 1432 N GLN B 49 -9.940 -8.634 6.758 1.00 0.00 N ATOM 1433 CA GLN B 49 -11.277 -8.603 7.317 1.00 0.00 C ATOM 1434 C GLN B 49 -12.231 -9.333 6.380 1.00 0.00 C ATOM 1435 O GLN B 49 -13.246 -9.867 6.820 1.00 0.00 O ATOM 1436 CB GLN B 49 -11.694 -7.140 7.502 1.00 0.00 C ATOM 1437 CG GLN B 49 -13.065 -6.963 8.165 1.00 0.00 C ATOM 1438 CD GLN B 49 -13.093 -7.518 9.583 1.00 0.00 C ATOM 1439 OE1 GLN B 49 -13.851 -8.441 9.874 1.00 0.00 O ATOM 1440 NE2 GLN B 49 -12.266 -6.952 10.465 1.00 0.00 N ATOM 0 H GLN B 49 -9.539 -7.712 6.589 1.00 0.00 H new ATOM 0 HA GLN B 49 -11.304 -9.103 8.285 1.00 0.00 H new ATOM 0 HB2 GLN B 49 -10.942 -6.632 8.105 1.00 0.00 H new ATOM 0 HB3 GLN B 49 -11.706 -6.650 6.528 1.00 0.00 H new ATOM 0 HG2 GLN B 49 -13.323 -5.904 8.186 1.00 0.00 H new ATOM 0 HG3 GLN B 49 -13.824 -7.464 7.565 1.00 0.00 H new ATOM 0 HE21 GLN B 49 -11.656 -6.188 10.174 1.00 0.00 H new ATOM 0 HE22 GLN B 49 -12.244 -7.283 11.429 1.00 0.00 H new ATOM 1449 N ARG B 50 -11.902 -9.359 5.087 1.00 0.00 N ATOM 1450 CA ARG B 50 -12.747 -9.995 4.097 1.00 0.00 C ATOM 1451 C ARG B 50 -12.930 -11.461 4.467 1.00 0.00 C ATOM 1452 O ARG B 50 -14.054 -11.955 4.515 1.00 0.00 O ATOM 1453 CB ARG B 50 -12.088 -9.848 2.724 1.00 0.00 C ATOM 1454 CG ARG B 50 -12.787 -10.612 1.592 1.00 0.00 C ATOM 1455 CD ARG B 50 -14.285 -10.322 1.482 1.00 0.00 C ATOM 1456 NE ARG B 50 -14.560 -8.884 1.472 1.00 0.00 N ATOM 1457 CZ ARG B 50 -15.801 -8.379 1.489 1.00 0.00 C ATOM 1458 NH1 ARG B 50 -16.860 -9.200 1.518 1.00 0.00 N ATOM 1459 NH2 ARG B 50 -15.983 -7.052 1.476 1.00 0.00 N ATOM 0 H ARG B 50 -11.051 -8.943 4.708 1.00 0.00 H new ATOM 0 HA ARG B 50 -13.730 -9.525 4.065 1.00 0.00 H new ATOM 0 HB2 ARG B 50 -12.055 -8.790 2.463 1.00 0.00 H new ATOM 0 HB3 ARG B 50 -11.056 -10.192 2.793 1.00 0.00 H new ATOM 0 HG2 ARG B 50 -12.308 -10.360 0.646 1.00 0.00 H new ATOM 0 HG3 ARG B 50 -12.644 -11.682 1.746 1.00 0.00 H new ATOM 0 HD2 ARG B 50 -14.677 -10.774 0.571 1.00 0.00 H new ATOM 0 HD3 ARG B 50 -14.808 -10.786 2.318 1.00 0.00 H new ATOM 0 HE ARG B 50 -13.771 -8.237 1.451 1.00 0.00 H new ATOM 0 HH11 ARG B 50 -16.722 -10.211 1.527 1.00 0.00 H new ATOM 0 HH12 ARG B 50 -17.804 -8.814 1.531 1.00 0.00 H new ATOM 0 HH21 ARG B 50 -15.177 -6.427 1.453 1.00 0.00 H new ATOM 0 HH22 ARG B 50 -16.927 -6.667 1.489 1.00 0.00 H new ATOM 1473 N ALA B 51 -11.821 -12.153 4.738 1.00 0.00 N ATOM 1474 CA ALA B 51 -11.860 -13.552 5.114 1.00 0.00 C ATOM 1475 C ALA B 51 -12.757 -13.730 6.331 1.00 0.00 C ATOM 1476 O ALA B 51 -13.683 -14.537 6.311 1.00 0.00 O ATOM 1477 CB ALA B 51 -10.444 -14.023 5.431 1.00 0.00 C ATOM 0 H ALA B 51 -10.882 -11.756 4.701 1.00 0.00 H new ATOM 0 HA ALA B 51 -12.262 -14.145 4.292 1.00 0.00 H new ATOM 0 HB1 ALA B 51 -10.466 -15.075 5.715 1.00 0.00 H new ATOM 0 HB2 ALA B 51 -9.813 -13.897 4.551 1.00 0.00 H new ATOM 0 HB3 ALA B 51 -10.040 -13.433 6.254 1.00 0.00 H new ATOM 1483 N ALA B 52 -12.474 -12.975 7.395 1.00 0.00 N ATOM 1484 CA ALA B 52 -13.232 -13.064 8.626 1.00 0.00 C ATOM 1485 C ALA B 52 -14.707 -12.822 8.337 1.00 0.00 C ATOM 1486 O ALA B 52 -15.557 -13.615 8.736 1.00 0.00 O ATOM 1487 CB ALA B 52 -12.707 -12.022 9.609 1.00 0.00 C ATOM 0 H ALA B 52 -11.717 -12.292 7.419 1.00 0.00 H new ATOM 0 HA ALA B 52 -13.120 -14.057 9.061 1.00 0.00 H new ATOM 0 HB1 ALA B 52 -13.272 -12.082 10.539 1.00 0.00 H new ATOM 0 HB2 ALA B 52 -11.653 -12.212 9.812 1.00 0.00 H new ATOM 0 HB3 ALA B 52 -12.820 -11.027 9.179 1.00 0.00 H new ATOM 1493 N ALA B 53 -15.007 -11.724 7.640 1.00 0.00 N ATOM 1494 CA ALA B 53 -16.372 -11.379 7.297 1.00 0.00 C ATOM 1495 C ALA B 53 -17.017 -12.538 6.549 1.00 0.00 C ATOM 1496 O ALA B 53 -18.063 -13.037 6.959 1.00 0.00 O ATOM 1497 CB ALA B 53 -16.365 -10.124 6.428 1.00 0.00 C ATOM 0 H ALA B 53 -14.311 -11.059 7.304 1.00 0.00 H new ATOM 0 HA ALA B 53 -16.947 -11.184 8.202 1.00 0.00 H new ATOM 0 HB1 ALA B 53 -17.389 -9.858 6.165 1.00 0.00 H new ATOM 0 HB2 ALA B 53 -15.906 -9.303 6.979 1.00 0.00 H new ATOM 0 HB3 ALA B 53 -15.795 -10.314 5.519 1.00 0.00 H new ATOM 1503 N ALA B 54 -16.390 -12.968 5.452 1.00 0.00 N ATOM 1504 CA ALA B 54 -16.899 -14.069 4.658 1.00 0.00 C ATOM 1505 C ALA B 54 -17.074 -15.297 5.540 1.00 0.00 C ATOM 1506 O ALA B 54 -18.167 -15.852 5.623 1.00 0.00 O ATOM 1507 CB ALA B 54 -15.917 -14.366 3.527 1.00 0.00 C ATOM 0 H ALA B 54 -15.524 -12.562 5.098 1.00 0.00 H new ATOM 0 HA ALA B 54 -17.867 -13.803 4.233 1.00 0.00 H new ATOM 0 HB1 ALA B 54 -16.294 -15.193 2.926 1.00 0.00 H new ATOM 0 HB2 ALA B 54 -15.807 -13.482 2.899 1.00 0.00 H new ATOM 0 HB3 ALA B 54 -14.948 -14.635 3.948 1.00 0.00 H new ATOM 1513 N ARG B 55 -15.993 -15.720 6.199 1.00 0.00 N ATOM 1514 CA ARG B 55 -16.025 -16.881 7.065 1.00 0.00 C ATOM 1515 C ARG B 55 -17.037 -16.645 8.179 1.00 0.00 C ATOM 1516 O ARG B 55 -16.691 -16.032 9.187 1.00 0.00 O ATOM 1517 CB ARG B 55 -14.620 -17.108 7.631 1.00 0.00 C ATOM 1518 CG ARG B 55 -14.516 -18.247 8.653 1.00 0.00 C ATOM 1519 CD ARG B 55 -15.024 -19.584 8.114 1.00 0.00 C ATOM 1520 NE ARG B 55 -14.571 -20.689 8.958 1.00 0.00 N ATOM 1521 CZ ARG B 55 -14.834 -21.972 8.677 1.00 0.00 C ATOM 1522 NH1 ARG B 55 -15.538 -22.287 7.581 1.00 0.00 N ATOM 1523 NH2 ARG B 55 -14.392 -22.941 9.490 1.00 0.00 N ATOM 1524 OXT ARG B 55 -18.285 -17.152 7.964 1.00 0.00 O ATOM 0 H ARG B 55 -15.082 -15.266 6.143 1.00 0.00 H new ATOM 0 HA ARG B 55 -16.328 -17.770 6.512 1.00 0.00 H new ATOM 0 HB2 ARG B 55 -13.940 -17.316 6.805 1.00 0.00 H new ATOM 0 HB3 ARG B 55 -14.279 -16.185 8.100 1.00 0.00 H new ATOM 0 HG2 ARG B 55 -13.476 -18.357 8.961 1.00 0.00 H new ATOM 0 HG3 ARG B 55 -15.085 -17.981 9.544 1.00 0.00 H new ATOM 0 HD2 ARG B 55 -16.113 -19.575 8.073 1.00 0.00 H new ATOM 0 HD3 ARG B 55 -14.668 -19.729 7.094 1.00 0.00 H new ATOM 0 HE ARG B 55 -14.032 -20.474 9.797 1.00 0.00 H new ATOM 0 HH11 ARG B 55 -15.873 -21.550 6.961 1.00 0.00 H new ATOM 0 HH12 ARG B 55 -15.738 -23.264 7.367 1.00 0.00 H new ATOM 0 HH21 ARG B 55 -13.855 -22.702 10.324 1.00 0.00 H new ATOM 0 HH22 ARG B 55 -14.593 -23.918 9.275 1.00 0.00 H new