USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 221 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : B 34 THR OG1 : rot 180:sc= -0.372 USER MOD Single : B 36 GLN : amide:sc= -0.0673 X(o=-0.067,f=-0.067) USER MOD Single : B 40 ASN : amide:sc= -0.788 K(o=-0.79,f=-1.9) USER MOD Single : B 49 GLN : amide:sc= -0.471 K(o=-0.47,f=-2.8!) USER MOD ----------------------------------------------------------------- ATOM 1106 N ASP B 33 8.517 2.193 10.042 1.00 0.00 N ATOM 1107 CA ASP B 33 7.491 1.934 9.020 1.00 0.00 C ATOM 1108 C ASP B 33 7.737 2.782 7.786 1.00 0.00 C ATOM 1109 O ASP B 33 8.613 3.645 7.785 1.00 0.00 O ATOM 1110 CB ASP B 33 6.109 2.237 9.594 1.00 0.00 C ATOM 1111 CG ASP B 33 5.835 1.390 10.828 1.00 0.00 C ATOM 1112 OD1 ASP B 33 5.636 1.944 11.907 1.00 0.00 O ATOM 1113 OD2 ASP B 33 5.831 0.040 10.632 1.00 0.00 O ATOM 0 HA ASP B 33 7.542 0.884 8.731 1.00 0.00 H new ATOM 0 HB2 ASP B 33 6.042 3.294 9.851 1.00 0.00 H new ATOM 0 HB3 ASP B 33 5.347 2.044 8.839 1.00 0.00 H new ATOM 1121 N THR B 34 6.977 2.491 6.728 1.00 0.00 N ATOM 1122 CA THR B 34 7.184 3.067 5.417 1.00 0.00 C ATOM 1123 C THR B 34 5.856 3.060 4.671 1.00 0.00 C ATOM 1124 O THR B 34 5.022 2.194 4.926 1.00 0.00 O ATOM 1125 CB THR B 34 8.252 2.236 4.701 1.00 0.00 C ATOM 1126 OG1 THR B 34 9.397 2.148 5.518 1.00 0.00 O ATOM 1127 CG2 THR B 34 8.666 2.863 3.374 1.00 0.00 C ATOM 0 H THR B 34 6.193 1.839 6.768 1.00 0.00 H new ATOM 0 HA THR B 34 7.530 4.099 5.473 1.00 0.00 H new ATOM 0 HB THR B 34 7.826 1.252 4.505 1.00 0.00 H new ATOM 0 HG1 THR B 34 10.083 1.615 5.064 1.00 0.00 H new ATOM 0 HG21 THR B 34 9.425 2.242 2.899 1.00 0.00 H new ATOM 0 HG22 THR B 34 7.797 2.938 2.720 1.00 0.00 H new ATOM 0 HG23 THR B 34 9.072 3.859 3.553 1.00 0.00 H new ATOM 1135 N ARG B 35 5.650 4.047 3.791 1.00 0.00 N ATOM 1136 CA ARG B 35 4.397 4.238 3.080 1.00 0.00 C ATOM 1137 C ARG B 35 3.952 2.924 2.449 1.00 0.00 C ATOM 1138 O ARG B 35 2.762 2.706 2.235 1.00 0.00 O ATOM 1139 CB ARG B 35 4.605 5.314 2.011 1.00 0.00 C ATOM 1140 CG ARG B 35 3.288 5.747 1.357 1.00 0.00 C ATOM 1141 CD ARG B 35 3.543 6.831 0.308 1.00 0.00 C ATOM 1142 NE ARG B 35 2.291 7.290 -0.301 1.00 0.00 N ATOM 1143 CZ ARG B 35 1.608 6.608 -1.233 1.00 0.00 C ATOM 1144 NH1 ARG B 35 2.047 5.419 -1.670 1.00 0.00 N ATOM 1145 NH2 ARG B 35 0.475 7.120 -1.733 1.00 0.00 N ATOM 0 H ARG B 35 6.361 4.739 3.556 1.00 0.00 H new ATOM 0 HA ARG B 35 3.616 4.560 3.769 1.00 0.00 H new ATOM 0 HB2 ARG B 35 5.087 6.182 2.461 1.00 0.00 H new ATOM 0 HB3 ARG B 35 5.281 4.936 1.245 1.00 0.00 H new ATOM 0 HG2 ARG B 35 2.807 4.887 0.891 1.00 0.00 H new ATOM 0 HG3 ARG B 35 2.603 6.122 2.118 1.00 0.00 H new ATOM 0 HD2 ARG B 35 4.055 7.675 0.771 1.00 0.00 H new ATOM 0 HD3 ARG B 35 4.205 6.442 -0.466 1.00 0.00 H new ATOM 0 HE ARG B 35 1.914 8.187 0.004 1.00 0.00 H new ATOM 0 HH11 ARG B 35 2.909 5.024 -1.294 1.00 0.00 H new ATOM 0 HH12 ARG B 35 1.519 4.910 -2.379 1.00 0.00 H new ATOM 0 HH21 ARG B 35 0.136 8.024 -1.405 1.00 0.00 H new ATOM 0 HH22 ARG B 35 -0.048 6.606 -2.442 1.00 0.00 H new ATOM 1159 N GLN B 36 4.914 2.040 2.175 1.00 0.00 N ATOM 1160 CA GLN B 36 4.624 0.737 1.611 1.00 0.00 C ATOM 1161 C GLN B 36 3.956 -0.129 2.674 1.00 0.00 C ATOM 1162 O GLN B 36 2.844 -0.607 2.468 1.00 0.00 O ATOM 1163 CB GLN B 36 5.924 0.085 1.122 1.00 0.00 C ATOM 1164 CG GLN B 36 6.684 0.921 0.086 1.00 0.00 C ATOM 1165 CD GLN B 36 5.857 1.175 -1.166 1.00 0.00 C ATOM 1166 OE1 GLN B 36 5.537 2.319 -1.481 1.00 0.00 O ATOM 1167 NE2 GLN B 36 5.514 0.102 -1.882 1.00 0.00 N ATOM 0 H GLN B 36 5.906 2.213 2.339 1.00 0.00 H new ATOM 0 HA GLN B 36 3.949 0.841 0.761 1.00 0.00 H new ATOM 0 HB2 GLN B 36 6.574 -0.094 1.978 1.00 0.00 H new ATOM 0 HB3 GLN B 36 5.691 -0.888 0.690 1.00 0.00 H new ATOM 0 HG2 GLN B 36 6.970 1.874 0.530 1.00 0.00 H new ATOM 0 HG3 GLN B 36 7.606 0.407 -0.187 1.00 0.00 H new ATOM 0 HE21 GLN B 36 5.804 -0.828 -1.579 1.00 0.00 H new ATOM 0 HE22 GLN B 36 4.962 0.212 -2.733 1.00 0.00 H new ATOM 1176 N ALA B 37 4.636 -0.323 3.809 1.00 0.00 N ATOM 1177 CA ALA B 37 4.146 -1.141 4.902 1.00 0.00 C ATOM 1178 C ALA B 37 2.730 -0.733 5.286 1.00 0.00 C ATOM 1179 O ALA B 37 1.878 -1.596 5.479 1.00 0.00 O ATOM 1180 CB ALA B 37 5.078 -0.974 6.098 1.00 0.00 C ATOM 0 H ALA B 37 5.551 0.092 3.988 1.00 0.00 H new ATOM 0 HA ALA B 37 4.125 -2.185 4.589 1.00 0.00 H new ATOM 0 HB1 ALA B 37 4.720 -1.585 6.927 1.00 0.00 H new ATOM 0 HB2 ALA B 37 6.084 -1.291 5.822 1.00 0.00 H new ATOM 0 HB3 ALA B 37 5.097 0.073 6.401 1.00 0.00 H new ATOM 1186 N ARG B 38 2.474 0.573 5.403 1.00 0.00 N ATOM 1187 CA ARG B 38 1.168 1.056 5.811 1.00 0.00 C ATOM 1188 C ARG B 38 0.102 0.501 4.875 1.00 0.00 C ATOM 1189 O ARG B 38 -0.771 -0.246 5.311 1.00 0.00 O ATOM 1190 CB ARG B 38 1.144 2.586 5.775 1.00 0.00 C ATOM 1191 CG ARG B 38 2.116 3.199 6.788 1.00 0.00 C ATOM 1192 CD ARG B 38 1.994 4.722 6.789 1.00 0.00 C ATOM 1193 NE ARG B 38 2.981 5.327 7.685 1.00 0.00 N ATOM 1194 CZ ARG B 38 3.168 6.652 7.775 1.00 0.00 C ATOM 1195 NH1 ARG B 38 2.423 7.487 7.038 1.00 0.00 N ATOM 1196 NH2 ARG B 38 4.103 7.141 8.600 1.00 0.00 N ATOM 0 H ARG B 38 3.158 1.307 5.220 1.00 0.00 H new ATOM 0 HA ARG B 38 0.964 0.721 6.828 1.00 0.00 H new ATOM 0 HB2 ARG B 38 1.401 2.929 4.773 1.00 0.00 H new ATOM 0 HB3 ARG B 38 0.134 2.938 5.983 1.00 0.00 H new ATOM 0 HG2 ARG B 38 1.906 2.810 7.784 1.00 0.00 H new ATOM 0 HG3 ARG B 38 3.138 2.910 6.542 1.00 0.00 H new ATOM 0 HD2 ARG B 38 2.135 5.102 5.777 1.00 0.00 H new ATOM 0 HD3 ARG B 38 0.990 5.010 7.101 1.00 0.00 H new ATOM 0 HE ARG B 38 3.552 4.714 8.267 1.00 0.00 H new ATOM 0 HH11 ARG B 38 1.713 7.115 6.408 1.00 0.00 H new ATOM 0 HH12 ARG B 38 2.566 8.494 7.107 1.00 0.00 H new ATOM 0 HH21 ARG B 38 4.672 6.506 9.159 1.00 0.00 H new ATOM 0 HH22 ARG B 38 4.246 8.149 8.669 1.00 0.00 H new ATOM 1210 N ARG B 39 0.178 0.867 3.593 1.00 0.00 N ATOM 1211 CA ARG B 39 -0.794 0.456 2.596 1.00 0.00 C ATOM 1212 C ARG B 39 -0.960 -1.060 2.627 1.00 0.00 C ATOM 1213 O ARG B 39 -2.080 -1.563 2.577 1.00 0.00 O ATOM 1214 CB ARG B 39 -0.303 0.923 1.223 1.00 0.00 C ATOM 1215 CG ARG B 39 -1.341 0.783 0.101 1.00 0.00 C ATOM 1216 CD ARG B 39 -2.163 2.052 -0.150 1.00 0.00 C ATOM 1217 NE ARG B 39 -2.998 2.418 1.000 1.00 0.00 N ATOM 1218 CZ ARG B 39 -2.724 3.355 1.925 1.00 0.00 C ATOM 1219 NH1 ARG B 39 -1.574 4.047 1.916 1.00 0.00 N ATOM 1220 NH2 ARG B 39 -3.622 3.600 2.888 1.00 0.00 N ATOM 0 H ARG B 39 0.921 1.459 3.223 1.00 0.00 H new ATOM 0 HA ARG B 39 -1.766 0.903 2.805 1.00 0.00 H new ATOM 0 HB2 ARG B 39 -0.000 1.968 1.294 1.00 0.00 H new ATOM 0 HB3 ARG B 39 0.585 0.352 0.954 1.00 0.00 H new ATOM 0 HG2 ARG B 39 -0.829 0.506 -0.821 1.00 0.00 H new ATOM 0 HG3 ARG B 39 -2.019 -0.034 0.347 1.00 0.00 H new ATOM 0 HD2 ARG B 39 -1.490 2.877 -0.383 1.00 0.00 H new ATOM 0 HD3 ARG B 39 -2.798 1.903 -1.023 1.00 0.00 H new ATOM 0 HE ARG B 39 -3.876 1.910 1.109 1.00 0.00 H new ATOM 0 HH11 ARG B 39 -0.877 3.869 1.193 1.00 0.00 H new ATOM 0 HH12 ARG B 39 -1.397 4.751 2.632 1.00 0.00 H new ATOM 0 HH21 ARG B 39 -4.499 3.079 2.912 1.00 0.00 H new ATOM 0 HH22 ARG B 39 -3.429 4.308 3.597 1.00 0.00 H new ATOM 1234 N ASN B 40 0.156 -1.788 2.712 1.00 0.00 N ATOM 1235 CA ASN B 40 0.131 -3.238 2.713 1.00 0.00 C ATOM 1236 C ASN B 40 -0.648 -3.747 3.921 1.00 0.00 C ATOM 1237 O ASN B 40 -1.436 -4.681 3.796 1.00 0.00 O ATOM 1238 CB ASN B 40 1.570 -3.750 2.736 1.00 0.00 C ATOM 1239 CG ASN B 40 2.342 -3.239 1.525 1.00 0.00 C ATOM 1240 OD1 ASN B 40 1.743 -2.847 0.525 1.00 0.00 O ATOM 1241 ND2 ASN B 40 3.674 -3.231 1.616 1.00 0.00 N ATOM 0 H ASN B 40 1.091 -1.386 2.781 1.00 0.00 H new ATOM 0 HA ASN B 40 -0.368 -3.606 1.816 1.00 0.00 H new ATOM 0 HB2 ASN B 40 2.063 -3.424 3.652 1.00 0.00 H new ATOM 0 HB3 ASN B 40 1.574 -4.840 2.743 1.00 0.00 H new ATOM 0 HD21 ASN B 40 4.236 -2.890 0.836 1.00 0.00 H new ATOM 0 HD22 ASN B 40 4.129 -3.566 2.465 1.00 0.00 H new ATOM 1248 N ARG B 41 -0.445 -3.127 5.088 1.00 0.00 N ATOM 1249 CA ARG B 41 -1.152 -3.519 6.294 1.00 0.00 C ATOM 1250 C ARG B 41 -2.592 -3.024 6.233 1.00 0.00 C ATOM 1251 O ARG B 41 -3.519 -3.812 6.411 1.00 0.00 O ATOM 1252 CB ARG B 41 -0.441 -2.926 7.511 1.00 0.00 C ATOM 1253 CG ARG B 41 0.870 -3.664 7.795 1.00 0.00 C ATOM 1254 CD ARG B 41 1.648 -2.990 8.926 1.00 0.00 C ATOM 1255 NE ARG B 41 2.128 -1.663 8.538 1.00 0.00 N ATOM 1256 CZ ARG B 41 2.776 -0.850 9.384 1.00 0.00 C ATOM 1257 NH1 ARG B 41 3.012 -1.244 10.643 1.00 0.00 N ATOM 1258 NH2 ARG B 41 3.188 0.356 8.971 1.00 0.00 N ATOM 0 H ARG B 41 0.206 -2.352 5.215 1.00 0.00 H new ATOM 0 HA ARG B 41 -1.160 -4.606 6.377 1.00 0.00 H new ATOM 0 HB2 ARG B 41 -0.237 -1.869 7.338 1.00 0.00 H new ATOM 0 HB3 ARG B 41 -1.093 -2.987 8.383 1.00 0.00 H new ATOM 0 HG2 ARG B 41 0.658 -4.699 8.062 1.00 0.00 H new ATOM 0 HG3 ARG B 41 1.481 -3.687 6.893 1.00 0.00 H new ATOM 0 HD2 ARG B 41 1.010 -2.903 9.805 1.00 0.00 H new ATOM 0 HD3 ARG B 41 2.495 -3.615 9.208 1.00 0.00 H new ATOM 0 HE ARG B 41 1.962 -1.343 7.584 1.00 0.00 H new ATOM 0 HH11 ARG B 41 2.699 -2.162 10.957 1.00 0.00 H new ATOM 0 HH12 ARG B 41 3.505 -0.626 11.287 1.00 0.00 H new ATOM 0 HH21 ARG B 41 3.009 0.656 8.013 1.00 0.00 H new ATOM 0 HH22 ARG B 41 3.681 0.975 9.615 1.00 0.00 H new ATOM 1272 N ARG B 42 -2.783 -1.724 5.983 1.00 0.00 N ATOM 1273 CA ARG B 42 -4.111 -1.146 5.873 1.00 0.00 C ATOM 1274 C ARG B 42 -4.920 -1.923 4.843 1.00 0.00 C ATOM 1275 O ARG B 42 -6.053 -2.318 5.109 1.00 0.00 O ATOM 1276 CB ARG B 42 -3.999 0.316 5.443 1.00 0.00 C ATOM 1277 CG ARG B 42 -3.430 1.193 6.563 1.00 0.00 C ATOM 1278 CD ARG B 42 -3.226 2.622 6.058 1.00 0.00 C ATOM 1279 NE ARG B 42 -2.653 3.476 7.100 1.00 0.00 N ATOM 1280 CZ ARG B 42 -3.346 3.984 8.130 1.00 0.00 C ATOM 1281 NH1 ARG B 42 -4.650 3.713 8.277 1.00 0.00 N ATOM 1282 NH2 ARG B 42 -2.726 4.771 9.020 1.00 0.00 N ATOM 0 H ARG B 42 -2.024 -1.055 5.854 1.00 0.00 H new ATOM 0 HA ARG B 42 -4.611 -1.199 6.840 1.00 0.00 H new ATOM 0 HB2 ARG B 42 -3.360 0.389 4.563 1.00 0.00 H new ATOM 0 HB3 ARG B 42 -4.982 0.687 5.154 1.00 0.00 H new ATOM 0 HG2 ARG B 42 -4.109 1.194 7.416 1.00 0.00 H new ATOM 0 HG3 ARG B 42 -2.482 0.783 6.911 1.00 0.00 H new ATOM 0 HD2 ARG B 42 -2.568 2.613 5.189 1.00 0.00 H new ATOM 0 HD3 ARG B 42 -4.180 3.034 5.730 1.00 0.00 H new ATOM 0 HE ARG B 42 -1.660 3.700 7.039 1.00 0.00 H new ATOM 0 HH11 ARG B 42 -5.126 3.115 7.602 1.00 0.00 H new ATOM 0 HH12 ARG B 42 -5.167 4.105 9.064 1.00 0.00 H new ATOM 0 HH21 ARG B 42 -1.734 4.980 8.912 1.00 0.00 H new ATOM 0 HH22 ARG B 42 -3.247 5.161 9.806 1.00 0.00 H new ATOM 1296 N ARG B 43 -4.332 -2.149 3.667 1.00 0.00 N ATOM 1297 CA ARG B 43 -4.987 -2.915 2.626 1.00 0.00 C ATOM 1298 C ARG B 43 -5.308 -4.302 3.165 1.00 0.00 C ATOM 1299 O ARG B 43 -6.465 -4.718 3.175 1.00 0.00 O ATOM 1300 CB ARG B 43 -4.057 -2.994 1.413 1.00 0.00 C ATOM 1301 CG ARG B 43 -4.717 -3.701 0.223 1.00 0.00 C ATOM 1302 CD ARG B 43 -3.808 -3.684 -1.008 1.00 0.00 C ATOM 1303 NE ARG B 43 -2.549 -4.386 -0.757 1.00 0.00 N ATOM 1304 CZ ARG B 43 -1.594 -4.514 -1.688 1.00 0.00 C ATOM 1305 NH1 ARG B 43 -1.780 -4.001 -2.911 1.00 0.00 N ATOM 1306 NH2 ARG B 43 -0.454 -5.155 -1.394 1.00 0.00 N ATOM 0 H ARG B 43 -3.403 -1.809 3.419 1.00 0.00 H new ATOM 0 HA ARG B 43 -5.918 -2.439 2.319 1.00 0.00 H new ATOM 0 HB2 ARG B 43 -3.762 -1.987 1.117 1.00 0.00 H new ATOM 0 HB3 ARG B 43 -3.146 -3.525 1.689 1.00 0.00 H new ATOM 0 HG2 ARG B 43 -4.949 -4.731 0.492 1.00 0.00 H new ATOM 0 HG3 ARG B 43 -5.663 -3.213 -0.014 1.00 0.00 H new ATOM 0 HD2 ARG B 43 -4.323 -4.149 -1.848 1.00 0.00 H new ATOM 0 HD3 ARG B 43 -3.600 -2.653 -1.293 1.00 0.00 H new ATOM 0 HE ARG B 43 -2.392 -4.795 0.164 1.00 0.00 H new ATOM 0 HH11 ARG B 43 -2.648 -3.513 -3.133 1.00 0.00 H new ATOM 0 HH12 ARG B 43 -1.054 -4.098 -3.621 1.00 0.00 H new ATOM 0 HH21 ARG B 43 -0.314 -5.545 -0.462 1.00 0.00 H new ATOM 0 HH22 ARG B 43 0.273 -5.253 -2.102 1.00 0.00 H new ATOM 1320 N ARG B 44 -4.272 -5.015 3.609 1.00 0.00 N ATOM 1321 CA ARG B 44 -4.411 -6.368 4.106 1.00 0.00 C ATOM 1322 C ARG B 44 -5.436 -6.403 5.231 1.00 0.00 C ATOM 1323 O ARG B 44 -6.267 -7.307 5.285 1.00 0.00 O ATOM 1324 CB ARG B 44 -3.042 -6.842 4.597 1.00 0.00 C ATOM 1325 CG ARG B 44 -3.040 -8.330 4.967 1.00 0.00 C ATOM 1326 CD ARG B 44 -1.652 -8.782 5.425 1.00 0.00 C ATOM 1327 NE ARG B 44 -0.663 -8.683 4.347 1.00 0.00 N ATOM 1328 CZ ARG B 44 -0.575 -9.542 3.320 1.00 0.00 C ATOM 1329 NH1 ARG B 44 -1.407 -10.590 3.228 1.00 0.00 N ATOM 1330 NH2 ARG B 44 0.355 -9.350 2.374 1.00 0.00 N ATOM 0 H ARG B 44 -3.315 -4.662 3.631 1.00 0.00 H new ATOM 0 HA ARG B 44 -4.761 -7.031 3.315 1.00 0.00 H new ATOM 0 HB2 ARG B 44 -2.298 -6.662 3.821 1.00 0.00 H new ATOM 0 HB3 ARG B 44 -2.746 -6.253 5.465 1.00 0.00 H new ATOM 0 HG2 ARG B 44 -3.765 -8.512 5.760 1.00 0.00 H new ATOM 0 HG3 ARG B 44 -3.353 -8.922 4.107 1.00 0.00 H new ATOM 0 HD2 ARG B 44 -1.331 -8.172 6.269 1.00 0.00 H new ATOM 0 HD3 ARG B 44 -1.703 -9.812 5.778 1.00 0.00 H new ATOM 0 HE ARG B 44 0.002 -7.910 4.380 1.00 0.00 H new ATOM 0 HH11 ARG B 44 -2.117 -10.742 3.944 1.00 0.00 H new ATOM 0 HH12 ARG B 44 -1.329 -11.235 2.442 1.00 0.00 H new ATOM 0 HH21 ARG B 44 0.990 -8.555 2.438 1.00 0.00 H new ATOM 0 HH22 ARG B 44 0.427 -9.999 1.591 1.00 0.00 H new ATOM 1344 N TRP B 45 -5.369 -5.427 6.140 1.00 0.00 N ATOM 1345 CA TRP B 45 -6.232 -5.417 7.304 1.00 0.00 C ATOM 1346 C TRP B 45 -7.690 -5.418 6.876 1.00 0.00 C ATOM 1347 O TRP B 45 -8.479 -6.203 7.398 1.00 0.00 O ATOM 1348 CB TRP B 45 -5.934 -4.180 8.141 1.00 0.00 C ATOM 1349 CG TRP B 45 -6.842 -3.983 9.315 1.00 0.00 C ATOM 1350 CD1 TRP B 45 -7.077 -4.894 10.283 1.00 0.00 C ATOM 1351 CD2 TRP B 45 -7.644 -2.820 9.673 1.00 0.00 C ATOM 1352 NE1 TRP B 45 -7.931 -4.369 11.232 1.00 0.00 N ATOM 1353 CE2 TRP B 45 -8.305 -3.082 10.903 1.00 0.00 C ATOM 1354 CE3 TRP B 45 -7.889 -1.575 9.075 1.00 0.00 C ATOM 1355 CZ2 TRP B 45 -9.138 -2.145 11.522 1.00 0.00 C ATOM 1356 CZ3 TRP B 45 -8.707 -0.620 9.695 1.00 0.00 C ATOM 1357 CH2 TRP B 45 -9.330 -0.900 10.917 1.00 0.00 C ATOM 0 H TRP B 45 -4.724 -4.639 6.085 1.00 0.00 H new ATOM 0 HA TRP B 45 -6.045 -6.311 7.899 1.00 0.00 H new ATOM 0 HB2 TRP B 45 -4.907 -4.240 8.500 1.00 0.00 H new ATOM 0 HB3 TRP B 45 -5.996 -3.301 7.500 1.00 0.00 H new ATOM 0 HD1 TRP B 45 -6.658 -5.889 10.311 1.00 0.00 H new ATOM 0 HE1 TRP B 45 -8.244 -4.866 12.066 1.00 0.00 H new ATOM 0 HE3 TRP B 45 -7.439 -1.348 8.120 1.00 0.00 H new ATOM 0 HZ2 TRP B 45 -9.627 -2.380 12.456 1.00 0.00 H new ATOM 0 HZ3 TRP B 45 -8.858 0.341 9.225 1.00 0.00 H new ATOM 0 HH2 TRP B 45 -9.956 -0.158 11.390 1.00 0.00 H new ATOM 1368 N ARG B 46 -8.055 -4.537 5.941 1.00 0.00 N ATOM 1369 CA ARG B 46 -9.438 -4.450 5.518 1.00 0.00 C ATOM 1370 C ARG B 46 -9.888 -5.800 4.979 1.00 0.00 C ATOM 1371 O ARG B 46 -10.876 -6.358 5.451 1.00 0.00 O ATOM 1372 CB ARG B 46 -9.594 -3.401 4.418 1.00 0.00 C ATOM 1373 CG ARG B 46 -9.381 -1.979 4.942 1.00 0.00 C ATOM 1374 CD ARG B 46 -9.580 -0.954 3.823 1.00 0.00 C ATOM 1375 NE ARG B 46 -8.560 -1.091 2.780 1.00 0.00 N ATOM 1376 CZ ARG B 46 -8.602 -0.448 1.604 1.00 0.00 C ATOM 1377 NH1 ARG B 46 -9.626 0.364 1.307 1.00 0.00 N ATOM 1378 NH2 ARG B 46 -7.615 -0.618 0.713 1.00 0.00 N ATOM 0 H ARG B 46 -7.420 -3.889 5.475 1.00 0.00 H new ATOM 0 HA ARG B 46 -10.048 -4.164 6.375 1.00 0.00 H new ATOM 0 HB2 ARG B 46 -8.879 -3.604 3.621 1.00 0.00 H new ATOM 0 HB3 ARG B 46 -10.589 -3.480 3.981 1.00 0.00 H new ATOM 0 HG2 ARG B 46 -10.079 -1.777 5.755 1.00 0.00 H new ATOM 0 HG3 ARG B 46 -8.376 -1.885 5.354 1.00 0.00 H new ATOM 0 HD2 ARG B 46 -10.570 -1.081 3.384 1.00 0.00 H new ATOM 0 HD3 ARG B 46 -9.543 0.053 4.240 1.00 0.00 H new ATOM 0 HE ARG B 46 -7.771 -1.712 2.959 1.00 0.00 H new ATOM 0 HH11 ARG B 46 -10.382 0.497 1.978 1.00 0.00 H new ATOM 0 HH12 ARG B 46 -9.649 0.849 0.410 1.00 0.00 H new ATOM 0 HH21 ARG B 46 -6.833 -1.236 0.930 1.00 0.00 H new ATOM 0 HH22 ARG B 46 -7.646 -0.129 -0.182 1.00 0.00 H new ATOM 1392 N GLU B 47 -9.167 -6.314 3.980 1.00 0.00 N ATOM 1393 CA GLU B 47 -9.509 -7.577 3.353 1.00 0.00 C ATOM 1394 C GLU B 47 -9.569 -8.660 4.421 1.00 0.00 C ATOM 1395 O GLU B 47 -10.436 -9.530 4.378 1.00 0.00 O ATOM 1396 CB GLU B 47 -8.457 -7.937 2.299 1.00 0.00 C ATOM 1397 CG GLU B 47 -8.342 -6.913 1.166 1.00 0.00 C ATOM 1398 CD GLU B 47 -9.624 -6.816 0.349 1.00 0.00 C ATOM 1399 OE1 GLU B 47 -9.761 -7.528 -0.642 1.00 0.00 O ATOM 1400 OE2 GLU B 47 -10.542 -5.909 0.791 1.00 0.00 O ATOM 0 H GLU B 47 -8.338 -5.865 3.591 1.00 0.00 H new ATOM 0 HA GLU B 47 -10.479 -7.494 2.863 1.00 0.00 H new ATOM 0 HB2 GLU B 47 -7.487 -8.036 2.786 1.00 0.00 H new ATOM 0 HB3 GLU B 47 -8.701 -8.910 1.873 1.00 0.00 H new ATOM 0 HG2 GLU B 47 -8.105 -5.935 1.585 1.00 0.00 H new ATOM 0 HG3 GLU B 47 -7.515 -7.189 0.511 1.00 0.00 H new ATOM 1408 N ARG B 48 -8.649 -8.599 5.387 1.00 0.00 N ATOM 1409 CA ARG B 48 -8.597 -9.568 6.463 1.00 0.00 C ATOM 1410 C ARG B 48 -9.918 -9.518 7.225 1.00 0.00 C ATOM 1411 O ARG B 48 -10.580 -10.540 7.387 1.00 0.00 O ATOM 1412 CB ARG B 48 -7.393 -9.233 7.354 1.00 0.00 C ATOM 1413 CG ARG B 48 -6.746 -10.435 8.054 1.00 0.00 C ATOM 1414 CD ARG B 48 -7.628 -11.078 9.123 1.00 0.00 C ATOM 1415 NE ARG B 48 -7.918 -10.137 10.206 1.00 0.00 N ATOM 1416 CZ ARG B 48 -8.493 -10.500 11.362 1.00 0.00 C ATOM 1417 NH1 ARG B 48 -8.889 -11.766 11.550 1.00 0.00 N ATOM 1418 NH2 ARG B 48 -8.670 -9.593 12.332 1.00 0.00 N ATOM 0 H ARG B 48 -7.928 -7.879 5.438 1.00 0.00 H new ATOM 0 HA ARG B 48 -8.468 -10.584 6.090 1.00 0.00 H new ATOM 0 HB2 ARG B 48 -6.637 -8.737 6.745 1.00 0.00 H new ATOM 0 HB3 ARG B 48 -7.710 -8.518 8.113 1.00 0.00 H new ATOM 0 HG2 ARG B 48 -6.493 -11.186 7.306 1.00 0.00 H new ATOM 0 HG3 ARG B 48 -5.810 -10.115 8.513 1.00 0.00 H new ATOM 0 HD2 ARG B 48 -8.561 -11.417 8.673 1.00 0.00 H new ATOM 0 HD3 ARG B 48 -7.130 -11.959 9.527 1.00 0.00 H new ATOM 0 HE ARG B 48 -7.670 -9.156 10.075 1.00 0.00 H new ATOM 0 HH11 ARG B 48 -8.754 -12.458 10.813 1.00 0.00 H new ATOM 0 HH12 ARG B 48 -9.326 -12.038 12.431 1.00 0.00 H new ATOM 0 HH21 ARG B 48 -8.368 -8.629 12.190 1.00 0.00 H new ATOM 0 HH22 ARG B 48 -9.107 -9.866 13.212 1.00 0.00 H new ATOM 1432 N GLN B 49 -10.327 -8.320 7.653 1.00 0.00 N ATOM 1433 CA GLN B 49 -11.621 -8.128 8.278 1.00 0.00 C ATOM 1434 C GLN B 49 -12.715 -8.394 7.255 1.00 0.00 C ATOM 1435 O GLN B 49 -13.783 -8.897 7.595 1.00 0.00 O ATOM 1436 CB GLN B 49 -11.730 -6.693 8.793 1.00 0.00 C ATOM 1437 CG GLN B 49 -10.868 -6.456 10.033 1.00 0.00 C ATOM 1438 CD GLN B 49 -11.467 -7.124 11.265 1.00 0.00 C ATOM 1439 OE1 GLN B 49 -10.912 -8.092 11.779 1.00 0.00 O ATOM 1440 NE2 GLN B 49 -12.602 -6.605 11.737 1.00 0.00 N ATOM 0 H GLN B 49 -9.770 -7.469 7.573 1.00 0.00 H new ATOM 0 HA GLN B 49 -11.732 -8.817 9.115 1.00 0.00 H new ATOM 0 HB2 GLN B 49 -11.428 -6.003 8.006 1.00 0.00 H new ATOM 0 HB3 GLN B 49 -12.771 -6.472 9.029 1.00 0.00 H new ATOM 0 HG2 GLN B 49 -9.864 -6.844 9.859 1.00 0.00 H new ATOM 0 HG3 GLN B 49 -10.770 -5.385 10.210 1.00 0.00 H new ATOM 0 HE21 GLN B 49 -13.025 -5.800 11.275 1.00 0.00 H new ATOM 0 HE22 GLN B 49 -13.046 -7.013 12.559 1.00 0.00 H new ATOM 1449 N ARG B 50 -12.437 -8.054 5.995 1.00 0.00 N ATOM 1450 CA ARG B 50 -13.394 -8.190 4.916 1.00 0.00 C ATOM 1451 C ARG B 50 -13.824 -9.647 4.815 1.00 0.00 C ATOM 1452 O ARG B 50 -15.008 -9.956 4.931 1.00 0.00 O ATOM 1453 CB ARG B 50 -12.726 -7.716 3.625 1.00 0.00 C ATOM 1454 CG ARG B 50 -13.701 -7.353 2.503 1.00 0.00 C ATOM 1455 CD ARG B 50 -14.577 -8.518 2.049 1.00 0.00 C ATOM 1456 NE ARG B 50 -15.136 -8.239 0.725 1.00 0.00 N ATOM 1457 CZ ARG B 50 -16.122 -8.952 0.161 1.00 0.00 C ATOM 1458 NH1 ARG B 50 -16.656 -10.001 0.801 1.00 0.00 N ATOM 1459 NH2 ARG B 50 -16.574 -8.613 -1.053 1.00 0.00 N ATOM 0 H ARG B 50 -11.536 -7.676 5.702 1.00 0.00 H new ATOM 0 HA ARG B 50 -14.283 -7.586 5.097 1.00 0.00 H new ATOM 0 HB2 ARG B 50 -12.109 -6.846 3.848 1.00 0.00 H new ATOM 0 HB3 ARG B 50 -12.057 -8.499 3.268 1.00 0.00 H new ATOM 0 HG2 ARG B 50 -14.342 -6.538 2.840 1.00 0.00 H new ATOM 0 HG3 ARG B 50 -13.135 -6.981 1.649 1.00 0.00 H new ATOM 0 HD2 ARG B 50 -13.989 -9.435 2.018 1.00 0.00 H new ATOM 0 HD3 ARG B 50 -15.382 -8.679 2.766 1.00 0.00 H new ATOM 0 HE ARG B 50 -14.752 -7.454 0.199 1.00 0.00 H new ATOM 0 HH11 ARG B 50 -16.313 -10.263 1.725 1.00 0.00 H new ATOM 0 HH12 ARG B 50 -17.406 -10.537 0.364 1.00 0.00 H new ATOM 0 HH21 ARG B 50 -16.169 -7.816 -1.544 1.00 0.00 H new ATOM 0 HH22 ARG B 50 -17.324 -9.152 -1.487 1.00 0.00 H new ATOM 1473 N ALA B 51 -12.854 -10.543 4.619 1.00 0.00 N ATOM 1474 CA ALA B 51 -13.125 -11.962 4.496 1.00 0.00 C ATOM 1475 C ALA B 51 -13.905 -12.447 5.711 1.00 0.00 C ATOM 1476 O ALA B 51 -14.961 -13.056 5.566 1.00 0.00 O ATOM 1477 CB ALA B 51 -11.801 -12.713 4.384 1.00 0.00 C ATOM 0 H ALA B 51 -11.867 -10.299 4.543 1.00 0.00 H new ATOM 0 HA ALA B 51 -13.723 -12.148 3.604 1.00 0.00 H new ATOM 0 HB1 ALA B 51 -11.995 -13.781 4.291 1.00 0.00 H new ATOM 0 HB2 ALA B 51 -11.259 -12.365 3.505 1.00 0.00 H new ATOM 0 HB3 ALA B 51 -11.202 -12.529 5.276 1.00 0.00 H new ATOM 1483 N ALA B 52 -13.387 -12.179 6.911 1.00 0.00 N ATOM 1484 CA ALA B 52 -14.037 -12.609 8.134 1.00 0.00 C ATOM 1485 C ALA B 52 -15.459 -12.068 8.186 1.00 0.00 C ATOM 1486 O ALA B 52 -16.392 -12.803 8.502 1.00 0.00 O ATOM 1487 CB ALA B 52 -13.236 -12.097 9.328 1.00 0.00 C ATOM 0 H ALA B 52 -12.518 -11.665 7.054 1.00 0.00 H new ATOM 0 HA ALA B 52 -14.080 -13.698 8.164 1.00 0.00 H new ATOM 0 HB1 ALA B 52 -13.717 -12.416 10.253 1.00 0.00 H new ATOM 0 HB2 ALA B 52 -12.224 -12.501 9.288 1.00 0.00 H new ATOM 0 HB3 ALA B 52 -13.193 -11.008 9.298 1.00 0.00 H new ATOM 1493 N ALA B 53 -15.625 -10.778 7.885 1.00 0.00 N ATOM 1494 CA ALA B 53 -16.914 -10.123 8.001 1.00 0.00 C ATOM 1495 C ALA B 53 -17.883 -10.635 6.940 1.00 0.00 C ATOM 1496 O ALA B 53 -19.044 -10.232 6.933 1.00 0.00 O ATOM 1497 CB ALA B 53 -16.716 -8.618 7.838 1.00 0.00 C ATOM 0 H ALA B 53 -14.874 -10.170 7.558 1.00 0.00 H new ATOM 0 HA ALA B 53 -17.339 -10.343 8.980 1.00 0.00 H new ATOM 0 HB1 ALA B 53 -17.678 -8.113 7.923 1.00 0.00 H new ATOM 0 HB2 ALA B 53 -16.045 -8.253 8.615 1.00 0.00 H new ATOM 0 HB3 ALA B 53 -16.283 -8.412 6.859 1.00 0.00 H new ATOM 1503 N ALA B 54 -17.422 -11.514 6.045 1.00 0.00 N ATOM 1504 CA ALA B 54 -18.276 -12.040 4.995 1.00 0.00 C ATOM 1505 C ALA B 54 -17.642 -13.280 4.378 1.00 0.00 C ATOM 1506 O ALA B 54 -17.413 -13.323 3.172 1.00 0.00 O ATOM 1507 CB ALA B 54 -18.468 -10.969 3.923 1.00 0.00 C ATOM 0 H ALA B 54 -16.466 -11.870 6.033 1.00 0.00 H new ATOM 0 HA ALA B 54 -19.243 -12.314 5.417 1.00 0.00 H new ATOM 0 HB1 ALA B 54 -19.109 -11.357 3.131 1.00 0.00 H new ATOM 0 HB2 ALA B 54 -18.933 -10.089 4.367 1.00 0.00 H new ATOM 0 HB3 ALA B 54 -17.499 -10.695 3.505 1.00 0.00 H new ATOM 1513 N ARG B 55 -17.359 -14.288 5.206 1.00 0.00 N ATOM 1514 CA ARG B 55 -16.715 -15.502 4.742 1.00 0.00 C ATOM 1515 C ARG B 55 -17.518 -16.130 3.607 1.00 0.00 C ATOM 1516 O ARG B 55 -16.945 -16.884 2.824 1.00 0.00 O ATOM 1517 CB ARG B 55 -16.564 -16.474 5.920 1.00 0.00 C ATOM 1518 CG ARG B 55 -17.843 -17.149 6.438 1.00 0.00 C ATOM 1519 CD ARG B 55 -18.889 -16.181 6.991 1.00 0.00 C ATOM 1520 NE ARG B 55 -19.883 -16.905 7.784 1.00 0.00 N ATOM 1521 CZ ARG B 55 -20.850 -16.293 8.481 1.00 0.00 C ATOM 1522 NH1 ARG B 55 -20.939 -14.956 8.475 1.00 0.00 N ATOM 1523 NH2 ARG B 55 -21.728 -17.020 9.185 1.00 0.00 N ATOM 1524 OXT ARG B 55 -18.840 -15.798 3.529 1.00 0.00 O ATOM 0 H ARG B 55 -17.570 -14.280 6.204 1.00 0.00 H new ATOM 0 HA ARG B 55 -15.725 -15.266 4.352 1.00 0.00 H new ATOM 0 HB2 ARG B 55 -15.864 -17.256 5.626 1.00 0.00 H new ATOM 0 HB3 ARG B 55 -16.107 -15.933 6.749 1.00 0.00 H new ATOM 0 HG2 ARG B 55 -18.290 -17.723 5.627 1.00 0.00 H new ATOM 0 HG3 ARG B 55 -17.573 -17.859 7.220 1.00 0.00 H new ATOM 0 HD2 ARG B 55 -18.404 -15.424 7.607 1.00 0.00 H new ATOM 0 HD3 ARG B 55 -19.380 -15.658 6.170 1.00 0.00 H new ATOM 0 HE ARG B 55 -19.838 -17.924 7.807 1.00 0.00 H new ATOM 0 HH11 ARG B 55 -20.270 -14.403 7.939 1.00 0.00 H new ATOM 0 HH12 ARG B 55 -21.676 -14.492 9.006 1.00 0.00 H new ATOM 0 HH21 ARG B 55 -21.660 -18.038 9.190 1.00 0.00 H new ATOM 0 HH22 ARG B 55 -22.465 -16.556 9.716 1.00 0.00 H new