USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 221 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: B 34 THR OG1 : rot 180:sc= 0.0273 USER MOD Set 1.2: B 36 GLN : amide:sc= -0.18 K(o=-0.15,f=-5.4!) USER MOD Single : B 40 ASN : amide:sc= -0.765 K(o=-0.77,f=-1.7) USER MOD Single : B 49 GLN : amide:sc= -0.0831 K(o=-0.083,f=-1.4) USER MOD ----------------------------------------------------------------- ATOM 1106 N ASP B 33 7.404 2.328 9.693 1.00 0.00 N ATOM 1107 CA ASP B 33 6.826 1.672 8.510 1.00 0.00 C ATOM 1108 C ASP B 33 6.621 2.681 7.389 1.00 0.00 C ATOM 1109 O ASP B 33 6.296 3.837 7.654 1.00 0.00 O ATOM 1110 CB ASP B 33 5.490 1.033 8.882 1.00 0.00 C ATOM 1111 CG ASP B 33 4.501 2.076 9.384 1.00 0.00 C ATOM 1112 OD1 ASP B 33 4.266 2.151 10.588 1.00 0.00 O ATOM 1113 OD2 ASP B 33 3.930 2.863 8.427 1.00 0.00 O ATOM 0 HA ASP B 33 7.514 0.902 8.163 1.00 0.00 H new ATOM 0 HB2 ASP B 33 5.074 0.522 8.014 1.00 0.00 H new ATOM 0 HB3 ASP B 33 5.647 0.277 9.652 1.00 0.00 H new ATOM 1121 N THR B 34 6.823 2.240 6.143 1.00 0.00 N ATOM 1122 CA THR B 34 6.678 3.084 4.971 1.00 0.00 C ATOM 1123 C THR B 34 5.224 3.052 4.517 1.00 0.00 C ATOM 1124 O THR B 34 4.418 2.302 5.063 1.00 0.00 O ATOM 1125 CB THR B 34 7.592 2.580 3.849 1.00 0.00 C ATOM 1126 OG1 THR B 34 7.260 1.243 3.553 1.00 0.00 O ATOM 1127 CG2 THR B 34 9.065 2.642 4.253 1.00 0.00 C ATOM 0 H THR B 34 7.093 1.280 5.927 1.00 0.00 H new ATOM 0 HA THR B 34 6.962 4.108 5.216 1.00 0.00 H new ATOM 0 HB THR B 34 7.447 3.221 2.979 1.00 0.00 H new ATOM 0 HG1 THR B 34 7.839 0.913 2.835 1.00 0.00 H new ATOM 0 HG21 THR B 34 9.683 2.277 3.433 1.00 0.00 H new ATOM 0 HG22 THR B 34 9.337 3.673 4.481 1.00 0.00 H new ATOM 0 HG23 THR B 34 9.227 2.021 5.134 1.00 0.00 H new ATOM 1135 N ARG B 35 4.892 3.873 3.518 1.00 0.00 N ATOM 1136 CA ARG B 35 3.546 3.949 2.985 1.00 0.00 C ATOM 1137 C ARG B 35 3.136 2.584 2.448 1.00 0.00 C ATOM 1138 O ARG B 35 1.982 2.183 2.586 1.00 0.00 O ATOM 1139 CB ARG B 35 3.502 4.988 1.864 1.00 0.00 C ATOM 1140 CG ARG B 35 3.702 6.409 2.400 1.00 0.00 C ATOM 1141 CD ARG B 35 3.771 7.434 1.267 1.00 0.00 C ATOM 1142 NE ARG B 35 2.510 7.525 0.520 1.00 0.00 N ATOM 1143 CZ ARG B 35 2.205 6.849 -0.601 1.00 0.00 C ATOM 1144 NH1 ARG B 35 3.034 5.927 -1.112 1.00 0.00 N ATOM 1145 NH2 ARG B 35 1.042 7.097 -1.220 1.00 0.00 N ATOM 0 H ARG B 35 5.554 4.500 3.062 1.00 0.00 H new ATOM 0 HA ARG B 35 2.854 4.245 3.773 1.00 0.00 H new ATOM 0 HB2 ARG B 35 4.276 4.764 1.130 1.00 0.00 H new ATOM 0 HB3 ARG B 35 2.544 4.925 1.347 1.00 0.00 H new ATOM 0 HG2 ARG B 35 2.883 6.664 3.072 1.00 0.00 H new ATOM 0 HG3 ARG B 35 4.620 6.451 2.986 1.00 0.00 H new ATOM 0 HD2 ARG B 35 4.018 8.412 1.680 1.00 0.00 H new ATOM 0 HD3 ARG B 35 4.576 7.164 0.584 1.00 0.00 H new ATOM 0 HE ARG B 35 1.800 8.160 0.886 1.00 0.00 H new ATOM 0 HH11 ARG B 35 3.920 5.725 -0.648 1.00 0.00 H new ATOM 0 HH12 ARG B 35 2.779 5.428 -1.964 1.00 0.00 H new ATOM 0 HH21 ARG B 35 0.400 7.792 -0.840 1.00 0.00 H new ATOM 0 HH22 ARG B 35 0.799 6.590 -2.071 1.00 0.00 H new ATOM 1159 N GLN B 36 4.081 1.872 1.828 1.00 0.00 N ATOM 1160 CA GLN B 36 3.798 0.590 1.213 1.00 0.00 C ATOM 1161 C GLN B 36 3.550 -0.445 2.301 1.00 0.00 C ATOM 1162 O GLN B 36 2.505 -1.090 2.308 1.00 0.00 O ATOM 1163 CB GLN B 36 4.976 0.149 0.339 1.00 0.00 C ATOM 1164 CG GLN B 36 5.258 1.098 -0.832 1.00 0.00 C ATOM 1165 CD GLN B 36 5.907 2.409 -0.401 1.00 0.00 C ATOM 1166 OE1 GLN B 36 6.496 2.497 0.674 1.00 0.00 O ATOM 1167 NE2 GLN B 36 5.801 3.435 -1.247 1.00 0.00 N ATOM 0 H GLN B 36 5.052 2.172 1.743 1.00 0.00 H new ATOM 0 HA GLN B 36 2.912 0.682 0.585 1.00 0.00 H new ATOM 0 HB2 GLN B 36 5.870 0.074 0.959 1.00 0.00 H new ATOM 0 HB3 GLN B 36 4.775 -0.848 -0.052 1.00 0.00 H new ATOM 0 HG2 GLN B 36 5.908 0.597 -1.549 1.00 0.00 H new ATOM 0 HG3 GLN B 36 4.323 1.316 -1.348 1.00 0.00 H new ATOM 0 HE21 GLN B 36 5.303 3.319 -2.130 1.00 0.00 H new ATOM 0 HE22 GLN B 36 6.218 4.336 -1.011 1.00 0.00 H new ATOM 1176 N ALA B 37 4.519 -0.597 3.210 1.00 0.00 N ATOM 1177 CA ALA B 37 4.453 -1.539 4.313 1.00 0.00 C ATOM 1178 C ALA B 37 3.109 -1.435 5.022 1.00 0.00 C ATOM 1179 O ALA B 37 2.469 -2.449 5.289 1.00 0.00 O ATOM 1180 CB ALA B 37 5.585 -1.227 5.287 1.00 0.00 C ATOM 0 H ALA B 37 5.383 -0.055 3.192 1.00 0.00 H new ATOM 0 HA ALA B 37 4.558 -2.555 3.933 1.00 0.00 H new ATOM 0 HB1 ALA B 37 5.549 -1.926 6.122 1.00 0.00 H new ATOM 0 HB2 ALA B 37 6.542 -1.322 4.775 1.00 0.00 H new ATOM 0 HB3 ALA B 37 5.473 -0.209 5.661 1.00 0.00 H new ATOM 1186 N ARG B 38 2.674 -0.208 5.315 1.00 0.00 N ATOM 1187 CA ARG B 38 1.396 0.010 5.964 1.00 0.00 C ATOM 1188 C ARG B 38 0.275 -0.324 4.987 1.00 0.00 C ATOM 1189 O ARG B 38 -0.654 -1.051 5.331 1.00 0.00 O ATOM 1190 CB ARG B 38 1.305 1.467 6.437 1.00 0.00 C ATOM 1191 CG ARG B 38 1.306 2.493 5.293 1.00 0.00 C ATOM 1192 CD ARG B 38 1.410 3.922 5.831 1.00 0.00 C ATOM 1193 NE ARG B 38 0.297 4.249 6.724 1.00 0.00 N ATOM 1194 CZ ARG B 38 0.215 5.411 7.387 1.00 0.00 C ATOM 1195 NH1 ARG B 38 1.176 6.334 7.244 1.00 0.00 N ATOM 1196 NH2 ARG B 38 -0.828 5.650 8.193 1.00 0.00 N ATOM 0 H ARG B 38 3.194 0.645 5.110 1.00 0.00 H new ATOM 0 HA ARG B 38 1.299 -0.638 6.835 1.00 0.00 H new ATOM 0 HB2 ARG B 38 0.395 1.592 7.024 1.00 0.00 H new ATOM 0 HB3 ARG B 38 2.144 1.677 7.101 1.00 0.00 H new ATOM 0 HG2 ARG B 38 2.141 2.293 4.622 1.00 0.00 H new ATOM 0 HG3 ARG B 38 0.393 2.388 4.706 1.00 0.00 H new ATOM 0 HD2 ARG B 38 2.352 4.041 6.366 1.00 0.00 H new ATOM 0 HD3 ARG B 38 1.426 4.624 4.997 1.00 0.00 H new ATOM 0 HE ARG B 38 -0.448 3.563 6.847 1.00 0.00 H new ATOM 0 HH11 ARG B 38 1.970 6.152 6.630 1.00 0.00 H new ATOM 0 HH12 ARG B 38 1.113 7.218 7.749 1.00 0.00 H new ATOM 0 HH21 ARG B 38 -1.560 4.948 8.302 1.00 0.00 H new ATOM 0 HH22 ARG B 38 -0.890 6.534 8.698 1.00 0.00 H new ATOM 1210 N ARG B 39 0.370 0.203 3.763 1.00 0.00 N ATOM 1211 CA ARG B 39 -0.622 -0.039 2.733 1.00 0.00 C ATOM 1212 C ARG B 39 -0.784 -1.540 2.532 1.00 0.00 C ATOM 1213 O ARG B 39 -1.903 -2.043 2.456 1.00 0.00 O ATOM 1214 CB ARG B 39 -0.160 0.644 1.443 1.00 0.00 C ATOM 1215 CG ARG B 39 -1.056 0.383 0.226 1.00 0.00 C ATOM 1216 CD ARG B 39 -2.519 0.748 0.476 1.00 0.00 C ATOM 1217 NE ARG B 39 -3.244 0.899 -0.788 1.00 0.00 N ATOM 1218 CZ ARG B 39 -3.608 -0.126 -1.574 1.00 0.00 C ATOM 1219 NH1 ARG B 39 -3.330 -1.389 -1.222 1.00 0.00 N ATOM 1220 NH2 ARG B 39 -4.257 0.116 -2.722 1.00 0.00 N ATOM 0 H ARG B 39 1.137 0.806 3.467 1.00 0.00 H new ATOM 0 HA ARG B 39 -1.589 0.371 3.024 1.00 0.00 H new ATOM 0 HB2 ARG B 39 -0.108 1.719 1.615 1.00 0.00 H new ATOM 0 HB3 ARG B 39 0.851 0.309 1.212 1.00 0.00 H new ATOM 0 HG2 ARG B 39 -0.684 0.956 -0.623 1.00 0.00 H new ATOM 0 HG3 ARG B 39 -0.991 -0.670 -0.048 1.00 0.00 H new ATOM 0 HD2 ARG B 39 -2.992 -0.025 1.081 1.00 0.00 H new ATOM 0 HD3 ARG B 39 -2.574 1.676 1.045 1.00 0.00 H new ATOM 0 HE ARG B 39 -3.487 1.842 -1.090 1.00 0.00 H new ATOM 0 HH11 ARG B 39 -2.837 -1.579 -0.349 1.00 0.00 H new ATOM 0 HH12 ARG B 39 -3.611 -2.161 -1.827 1.00 0.00 H new ATOM 0 HH21 ARG B 39 -4.472 1.075 -2.994 1.00 0.00 H new ATOM 0 HH22 ARG B 39 -4.536 -0.659 -3.323 1.00 0.00 H new ATOM 1234 N ASN B 40 0.340 -2.256 2.452 1.00 0.00 N ATOM 1235 CA ASN B 40 0.329 -3.695 2.281 1.00 0.00 C ATOM 1236 C ASN B 40 -0.276 -4.344 3.518 1.00 0.00 C ATOM 1237 O ASN B 40 -1.188 -5.162 3.412 1.00 0.00 O ATOM 1238 CB ASN B 40 1.762 -4.178 2.065 1.00 0.00 C ATOM 1239 CG ASN B 40 2.381 -3.517 0.840 1.00 0.00 C ATOM 1240 OD1 ASN B 40 1.666 -3.091 -0.064 1.00 0.00 O ATOM 1241 ND2 ASN B 40 3.713 -3.417 0.818 1.00 0.00 N ATOM 0 H ASN B 40 1.274 -1.849 2.505 1.00 0.00 H new ATOM 0 HA ASN B 40 -0.273 -3.970 1.415 1.00 0.00 H new ATOM 0 HB2 ASN B 40 2.362 -3.953 2.947 1.00 0.00 H new ATOM 0 HB3 ASN B 40 1.770 -5.261 1.942 1.00 0.00 H new ATOM 0 HD21 ASN B 40 4.178 -2.972 0.027 1.00 0.00 H new ATOM 0 HD22 ASN B 40 4.265 -3.786 1.592 1.00 0.00 H new ATOM 1248 N ARG B 41 0.231 -3.968 4.694 1.00 0.00 N ATOM 1249 CA ARG B 41 -0.251 -4.502 5.952 1.00 0.00 C ATOM 1250 C ARG B 41 -1.725 -4.160 6.121 1.00 0.00 C ATOM 1251 O ARG B 41 -2.486 -4.947 6.678 1.00 0.00 O ATOM 1252 CB ARG B 41 0.554 -3.902 7.106 1.00 0.00 C ATOM 1253 CG ARG B 41 2.013 -4.372 7.089 1.00 0.00 C ATOM 1254 CD ARG B 41 2.810 -3.745 8.235 1.00 0.00 C ATOM 1255 NE ARG B 41 2.297 -4.161 9.541 1.00 0.00 N ATOM 1256 CZ ARG B 41 2.757 -3.663 10.697 1.00 0.00 C ATOM 1257 NH1 ARG B 41 3.737 -2.749 10.692 1.00 0.00 N ATOM 1258 NH2 ARG B 41 2.235 -4.078 11.859 1.00 0.00 N ATOM 0 H ARG B 41 0.984 -3.287 4.792 1.00 0.00 H new ATOM 0 HA ARG B 41 -0.131 -5.585 5.955 1.00 0.00 H new ATOM 0 HB2 ARG B 41 0.522 -2.814 7.044 1.00 0.00 H new ATOM 0 HB3 ARG B 41 0.094 -4.181 8.054 1.00 0.00 H new ATOM 0 HG2 ARG B 41 2.049 -5.458 7.170 1.00 0.00 H new ATOM 0 HG3 ARG B 41 2.472 -4.108 6.136 1.00 0.00 H new ATOM 0 HD2 ARG B 41 3.858 -4.030 8.148 1.00 0.00 H new ATOM 0 HD3 ARG B 41 2.768 -2.659 8.156 1.00 0.00 H new ATOM 0 HE ARG B 41 1.556 -4.861 9.573 1.00 0.00 H new ATOM 0 HH11 ARG B 41 4.134 -2.431 9.808 1.00 0.00 H new ATOM 0 HH12 ARG B 41 4.086 -2.371 11.573 1.00 0.00 H new ATOM 0 HH21 ARG B 41 1.488 -4.773 11.863 1.00 0.00 H new ATOM 0 HH22 ARG B 41 2.585 -3.699 12.739 1.00 0.00 H new ATOM 1272 N ARG B 42 -2.128 -2.977 5.652 1.00 0.00 N ATOM 1273 CA ARG B 42 -3.488 -2.509 5.832 1.00 0.00 C ATOM 1274 C ARG B 42 -4.447 -3.379 5.026 1.00 0.00 C ATOM 1275 O ARG B 42 -5.487 -3.787 5.537 1.00 0.00 O ATOM 1276 CB ARG B 42 -3.559 -1.047 5.386 1.00 0.00 C ATOM 1277 CG ARG B 42 -4.932 -0.422 5.658 1.00 0.00 C ATOM 1278 CD ARG B 42 -4.924 1.074 5.339 1.00 0.00 C ATOM 1279 NE ARG B 42 -4.084 1.818 6.278 1.00 0.00 N ATOM 1280 CZ ARG B 42 -3.820 3.125 6.148 1.00 0.00 C ATOM 1281 NH1 ARG B 42 -4.333 3.815 5.120 1.00 0.00 N ATOM 1282 NH2 ARG B 42 -3.044 3.744 7.048 1.00 0.00 N ATOM 0 H ARG B 42 -1.524 -2.330 5.145 1.00 0.00 H new ATOM 0 HA ARG B 42 -3.780 -2.578 6.880 1.00 0.00 H new ATOM 0 HB2 ARG B 42 -2.792 -0.473 5.906 1.00 0.00 H new ATOM 0 HB3 ARG B 42 -3.338 -0.983 4.321 1.00 0.00 H new ATOM 0 HG2 ARG B 42 -5.690 -0.922 5.055 1.00 0.00 H new ATOM 0 HG3 ARG B 42 -5.205 -0.574 6.702 1.00 0.00 H new ATOM 0 HD2 ARG B 42 -4.561 1.228 4.323 1.00 0.00 H new ATOM 0 HD3 ARG B 42 -5.943 1.460 5.375 1.00 0.00 H new ATOM 0 HE ARG B 42 -3.680 1.318 7.070 1.00 0.00 H new ATOM 0 HH11 ARG B 42 -4.925 3.345 4.435 1.00 0.00 H new ATOM 0 HH12 ARG B 42 -4.131 4.810 5.022 1.00 0.00 H new ATOM 0 HH21 ARG B 42 -2.654 3.220 7.832 1.00 0.00 H new ATOM 0 HH22 ARG B 42 -2.843 4.739 6.949 1.00 0.00 H new ATOM 1296 N ARG B 43 -4.109 -3.656 3.765 1.00 0.00 N ATOM 1297 CA ARG B 43 -4.998 -4.394 2.886 1.00 0.00 C ATOM 1298 C ARG B 43 -5.276 -5.776 3.466 1.00 0.00 C ATOM 1299 O ARG B 43 -6.284 -6.390 3.125 1.00 0.00 O ATOM 1300 CB ARG B 43 -4.358 -4.534 1.503 1.00 0.00 C ATOM 1301 CG ARG B 43 -4.098 -3.174 0.850 1.00 0.00 C ATOM 1302 CD ARG B 43 -3.658 -3.334 -0.607 1.00 0.00 C ATOM 1303 NE ARG B 43 -2.417 -4.108 -0.725 1.00 0.00 N ATOM 1304 CZ ARG B 43 -2.320 -5.434 -0.926 1.00 0.00 C ATOM 1305 NH1 ARG B 43 -3.407 -6.215 -1.014 1.00 0.00 N ATOM 1306 NH2 ARG B 43 -1.105 -5.989 -1.038 1.00 0.00 N ATOM 0 H ARG B 43 -3.226 -3.378 3.337 1.00 0.00 H new ATOM 0 HA ARG B 43 -5.939 -3.851 2.795 1.00 0.00 H new ATOM 0 HB2 ARG B 43 -3.418 -5.079 1.592 1.00 0.00 H new ATOM 0 HB3 ARG B 43 -5.010 -5.126 0.860 1.00 0.00 H new ATOM 0 HG2 ARG B 43 -5.003 -2.567 0.895 1.00 0.00 H new ATOM 0 HG3 ARG B 43 -3.329 -2.641 1.408 1.00 0.00 H new ATOM 0 HD2 ARG B 43 -4.448 -3.828 -1.172 1.00 0.00 H new ATOM 0 HD3 ARG B 43 -3.515 -2.350 -1.053 1.00 0.00 H new ATOM 0 HE ARG B 43 -1.542 -3.589 -0.647 1.00 0.00 H new ATOM 0 HH11 ARG B 43 -4.337 -5.806 -0.928 1.00 0.00 H new ATOM 0 HH12 ARG B 43 -3.303 -7.218 -1.167 1.00 0.00 H new ATOM 0 HH21 ARG B 43 -0.270 -5.407 -0.971 1.00 0.00 H new ATOM 0 HH22 ARG B 43 -1.015 -6.994 -1.191 1.00 0.00 H new ATOM 1320 N ARG B 44 -4.401 -6.271 4.345 1.00 0.00 N ATOM 1321 CA ARG B 44 -4.637 -7.553 4.986 1.00 0.00 C ATOM 1322 C ARG B 44 -5.782 -7.396 5.976 1.00 0.00 C ATOM 1323 O ARG B 44 -6.788 -8.096 5.884 1.00 0.00 O ATOM 1324 CB ARG B 44 -3.374 -8.027 5.711 1.00 0.00 C ATOM 1325 CG ARG B 44 -2.103 -7.972 4.857 1.00 0.00 C ATOM 1326 CD ARG B 44 -2.244 -8.734 3.541 1.00 0.00 C ATOM 1327 NE ARG B 44 -0.935 -8.936 2.919 1.00 0.00 N ATOM 1328 CZ ARG B 44 -0.770 -9.624 1.782 1.00 0.00 C ATOM 1329 NH1 ARG B 44 -1.831 -10.159 1.162 1.00 0.00 N ATOM 1330 NH2 ARG B 44 0.456 -9.777 1.264 1.00 0.00 N ATOM 0 H ARG B 44 -3.536 -5.806 4.622 1.00 0.00 H new ATOM 0 HA ARG B 44 -4.896 -8.298 4.234 1.00 0.00 H new ATOM 0 HB2 ARG B 44 -3.228 -7.415 6.601 1.00 0.00 H new ATOM 0 HB3 ARG B 44 -3.526 -9.051 6.051 1.00 0.00 H new ATOM 0 HG2 ARG B 44 -1.857 -6.931 4.645 1.00 0.00 H new ATOM 0 HG3 ARG B 44 -1.270 -8.387 5.425 1.00 0.00 H new ATOM 0 HD2 ARG B 44 -2.719 -9.698 3.722 1.00 0.00 H new ATOM 0 HD3 ARG B 44 -2.894 -8.181 2.862 1.00 0.00 H new ATOM 0 HE ARG B 44 -0.113 -8.536 3.371 1.00 0.00 H new ATOM 0 HH11 ARG B 44 -2.764 -10.042 1.556 1.00 0.00 H new ATOM 0 HH12 ARG B 44 -1.705 -10.683 0.296 1.00 0.00 H new ATOM 0 HH21 ARG B 44 1.263 -9.370 1.736 1.00 0.00 H new ATOM 0 HH22 ARG B 44 0.582 -10.301 0.398 1.00 0.00 H new ATOM 1344 N TRP B 45 -5.638 -6.447 6.903 1.00 0.00 N ATOM 1345 CA TRP B 45 -6.708 -6.077 7.807 1.00 0.00 C ATOM 1346 C TRP B 45 -7.915 -5.638 6.994 1.00 0.00 C ATOM 1347 O TRP B 45 -9.050 -5.982 7.312 1.00 0.00 O ATOM 1348 CB TRP B 45 -6.228 -4.940 8.701 1.00 0.00 C ATOM 1349 CG TRP B 45 -7.303 -4.226 9.455 1.00 0.00 C ATOM 1350 CD1 TRP B 45 -8.046 -4.757 10.449 1.00 0.00 C ATOM 1351 CD2 TRP B 45 -7.773 -2.853 9.299 1.00 0.00 C ATOM 1352 NE1 TRP B 45 -8.918 -3.808 10.942 1.00 0.00 N ATOM 1353 CE2 TRP B 45 -8.786 -2.612 10.266 1.00 0.00 C ATOM 1354 CE3 TRP B 45 -7.452 -1.789 8.437 1.00 0.00 C ATOM 1355 CZ2 TRP B 45 -9.429 -1.376 10.386 1.00 0.00 C ATOM 1356 CZ3 TRP B 45 -8.086 -0.544 8.554 1.00 0.00 C ATOM 1357 CH2 TRP B 45 -9.066 -0.331 9.531 1.00 0.00 C ATOM 0 H TRP B 45 -4.776 -5.920 7.041 1.00 0.00 H new ATOM 0 HA TRP B 45 -6.990 -6.926 8.430 1.00 0.00 H new ATOM 0 HB2 TRP B 45 -5.509 -5.340 9.416 1.00 0.00 H new ATOM 0 HB3 TRP B 45 -5.695 -4.215 8.085 1.00 0.00 H new ATOM 0 HD1 TRP B 45 -7.969 -5.774 10.805 1.00 0.00 H new ATOM 0 HE1 TRP B 45 -9.574 -3.969 11.706 1.00 0.00 H new ATOM 0 HE3 TRP B 45 -6.704 -1.934 7.672 1.00 0.00 H new ATOM 0 HZ2 TRP B 45 -10.197 -1.230 11.131 1.00 0.00 H new ATOM 0 HZ3 TRP B 45 -7.816 0.259 7.884 1.00 0.00 H new ATOM 0 HH2 TRP B 45 -9.539 0.635 9.624 1.00 0.00 H new ATOM 1368 N ARG B 46 -7.652 -4.879 5.930 1.00 0.00 N ATOM 1369 CA ARG B 46 -8.682 -4.348 5.064 1.00 0.00 C ATOM 1370 C ARG B 46 -9.547 -5.487 4.534 1.00 0.00 C ATOM 1371 O ARG B 46 -10.712 -5.610 4.909 1.00 0.00 O ATOM 1372 CB ARG B 46 -7.979 -3.586 3.938 1.00 0.00 C ATOM 1373 CG ARG B 46 -8.862 -3.206 2.750 1.00 0.00 C ATOM 1374 CD ARG B 46 -10.131 -2.466 3.157 1.00 0.00 C ATOM 1375 NE ARG B 46 -10.826 -2.004 1.959 1.00 0.00 N ATOM 1376 CZ ARG B 46 -11.923 -1.235 1.993 1.00 0.00 C ATOM 1377 NH1 ARG B 46 -12.435 -0.852 3.170 1.00 0.00 N ATOM 1378 NH2 ARG B 46 -12.508 -0.851 0.850 1.00 0.00 N ATOM 0 H ARG B 46 -6.706 -4.618 5.650 1.00 0.00 H new ATOM 0 HA ARG B 46 -9.348 -3.670 5.598 1.00 0.00 H new ATOM 0 HB2 ARG B 46 -7.547 -2.675 4.353 1.00 0.00 H new ATOM 0 HB3 ARG B 46 -7.151 -4.194 3.573 1.00 0.00 H new ATOM 0 HG2 ARG B 46 -8.289 -2.581 2.065 1.00 0.00 H new ATOM 0 HG3 ARG B 46 -9.135 -4.110 2.205 1.00 0.00 H new ATOM 0 HD2 ARG B 46 -10.779 -3.124 3.736 1.00 0.00 H new ATOM 0 HD3 ARG B 46 -9.882 -1.619 3.797 1.00 0.00 H new ATOM 0 HE ARG B 46 -10.458 -2.281 1.049 1.00 0.00 H new ATOM 0 HH11 ARG B 46 -11.990 -1.146 4.040 1.00 0.00 H new ATOM 0 HH12 ARG B 46 -13.270 -0.267 3.197 1.00 0.00 H new ATOM 0 HH21 ARG B 46 -12.118 -1.144 -0.046 1.00 0.00 H new ATOM 0 HH22 ARG B 46 -13.343 -0.266 0.876 1.00 0.00 H new ATOM 1392 N GLU B 47 -8.977 -6.315 3.658 1.00 0.00 N ATOM 1393 CA GLU B 47 -9.687 -7.405 3.017 1.00 0.00 C ATOM 1394 C GLU B 47 -10.206 -8.384 4.066 1.00 0.00 C ATOM 1395 O GLU B 47 -11.304 -8.915 3.922 1.00 0.00 O ATOM 1396 CB GLU B 47 -8.724 -8.088 2.045 1.00 0.00 C ATOM 1397 CG GLU B 47 -9.380 -9.212 1.242 1.00 0.00 C ATOM 1398 CD GLU B 47 -9.729 -10.412 2.111 1.00 0.00 C ATOM 1399 OE1 GLU B 47 -10.891 -10.807 2.148 1.00 0.00 O ATOM 1400 OE2 GLU B 47 -8.691 -10.979 2.791 1.00 0.00 O ATOM 0 H GLU B 47 -8.000 -6.241 3.376 1.00 0.00 H new ATOM 0 HA GLU B 47 -10.552 -7.031 2.469 1.00 0.00 H new ATOM 0 HB2 GLU B 47 -8.323 -7.344 1.357 1.00 0.00 H new ATOM 0 HB3 GLU B 47 -7.880 -8.493 2.603 1.00 0.00 H new ATOM 0 HG2 GLU B 47 -10.285 -8.835 0.766 1.00 0.00 H new ATOM 0 HG3 GLU B 47 -8.707 -9.527 0.444 1.00 0.00 H new ATOM 1408 N ARG B 48 -9.428 -8.625 5.127 1.00 0.00 N ATOM 1409 CA ARG B 48 -9.815 -9.584 6.146 1.00 0.00 C ATOM 1410 C ARG B 48 -11.121 -9.142 6.796 1.00 0.00 C ATOM 1411 O ARG B 48 -12.081 -9.908 6.832 1.00 0.00 O ATOM 1412 CB ARG B 48 -8.696 -9.690 7.184 1.00 0.00 C ATOM 1413 CG ARG B 48 -8.983 -10.788 8.217 1.00 0.00 C ATOM 1414 CD ARG B 48 -7.793 -10.997 9.152 1.00 0.00 C ATOM 1415 NE ARG B 48 -7.470 -9.778 9.896 1.00 0.00 N ATOM 1416 CZ ARG B 48 -6.444 -9.703 10.755 1.00 0.00 C ATOM 1417 NH1 ARG B 48 -5.668 -10.775 10.967 1.00 0.00 N ATOM 1418 NH2 ARG B 48 -6.195 -8.557 11.403 1.00 0.00 N ATOM 0 H ARG B 48 -8.532 -8.167 5.295 1.00 0.00 H new ATOM 0 HA ARG B 48 -9.972 -10.565 5.697 1.00 0.00 H new ATOM 0 HB2 ARG B 48 -7.752 -9.901 6.681 1.00 0.00 H new ATOM 0 HB3 ARG B 48 -8.579 -8.733 7.693 1.00 0.00 H new ATOM 0 HG2 ARG B 48 -9.864 -10.520 8.801 1.00 0.00 H new ATOM 0 HG3 ARG B 48 -9.213 -11.722 7.704 1.00 0.00 H new ATOM 0 HD2 ARG B 48 -8.017 -11.802 9.852 1.00 0.00 H new ATOM 0 HD3 ARG B 48 -6.925 -11.311 8.572 1.00 0.00 H new ATOM 0 HE ARG B 48 -8.050 -8.951 9.755 1.00 0.00 H new ATOM 0 HH11 ARG B 48 -5.858 -11.648 10.475 1.00 0.00 H new ATOM 0 HH12 ARG B 48 -4.887 -10.718 11.621 1.00 0.00 H new ATOM 0 HH21 ARG B 48 -6.786 -7.742 11.243 1.00 0.00 H new ATOM 0 HH22 ARG B 48 -5.414 -8.500 12.057 1.00 0.00 H new ATOM 1432 N GLN B 49 -11.181 -7.902 7.289 1.00 0.00 N ATOM 1433 CA GLN B 49 -12.431 -7.355 7.784 1.00 0.00 C ATOM 1434 C GLN B 49 -13.455 -7.385 6.655 1.00 0.00 C ATOM 1435 O GLN B 49 -14.654 -7.500 6.897 1.00 0.00 O ATOM 1436 CB GLN B 49 -12.212 -5.919 8.267 1.00 0.00 C ATOM 1437 CG GLN B 49 -11.379 -5.854 9.550 1.00 0.00 C ATOM 1438 CD GLN B 49 -12.127 -6.383 10.770 1.00 0.00 C ATOM 1439 OE1 GLN B 49 -13.334 -6.614 10.719 1.00 0.00 O ATOM 1440 NE2 GLN B 49 -11.402 -6.573 11.874 1.00 0.00 N ATOM 0 H GLN B 49 -10.383 -7.269 7.353 1.00 0.00 H new ATOM 0 HA GLN B 49 -12.795 -7.948 8.623 1.00 0.00 H new ATOM 0 HB2 GLN B 49 -11.713 -5.348 7.484 1.00 0.00 H new ATOM 0 HB3 GLN B 49 -13.178 -5.446 8.440 1.00 0.00 H new ATOM 0 HG2 GLN B 49 -10.464 -6.430 9.413 1.00 0.00 H new ATOM 0 HG3 GLN B 49 -11.081 -4.821 9.732 1.00 0.00 H new ATOM 0 HE21 GLN B 49 -10.403 -6.368 11.870 1.00 0.00 H new ATOM 0 HE22 GLN B 49 -11.847 -6.924 12.722 1.00 0.00 H new ATOM 1449 N ARG B 50 -12.960 -7.323 5.417 1.00 0.00 N ATOM 1450 CA ARG B 50 -13.758 -7.477 4.220 1.00 0.00 C ATOM 1451 C ARG B 50 -14.456 -8.832 4.245 1.00 0.00 C ATOM 1452 O ARG B 50 -15.677 -8.905 4.123 1.00 0.00 O ATOM 1453 CB ARG B 50 -12.818 -7.366 3.018 1.00 0.00 C ATOM 1454 CG ARG B 50 -13.484 -7.489 1.642 1.00 0.00 C ATOM 1455 CD ARG B 50 -14.446 -6.345 1.316 1.00 0.00 C ATOM 1456 NE ARG B 50 -14.731 -6.323 -0.119 1.00 0.00 N ATOM 1457 CZ ARG B 50 -15.549 -7.187 -0.739 1.00 0.00 C ATOM 1458 NH1 ARG B 50 -16.182 -8.145 -0.047 1.00 0.00 N ATOM 1459 NH2 ARG B 50 -15.731 -7.096 -2.064 1.00 0.00 N ATOM 0 H ARG B 50 -11.971 -7.161 5.225 1.00 0.00 H new ATOM 0 HA ARG B 50 -14.526 -6.707 4.157 1.00 0.00 H new ATOM 0 HB2 ARG B 50 -12.304 -6.406 3.069 1.00 0.00 H new ATOM 0 HB3 ARG B 50 -12.055 -8.140 3.103 1.00 0.00 H new ATOM 0 HG2 ARG B 50 -12.709 -7.529 0.876 1.00 0.00 H new ATOM 0 HG3 ARG B 50 -14.028 -8.433 1.595 1.00 0.00 H new ATOM 0 HD2 ARG B 50 -15.372 -6.467 1.877 1.00 0.00 H new ATOM 0 HD3 ARG B 50 -14.010 -5.394 1.623 1.00 0.00 H new ATOM 0 HE ARG B 50 -14.279 -5.605 -0.684 1.00 0.00 H new ATOM 0 HH11 ARG B 50 -16.044 -8.222 0.961 1.00 0.00 H new ATOM 0 HH12 ARG B 50 -16.802 -8.797 -0.528 1.00 0.00 H new ATOM 0 HH21 ARG B 50 -15.249 -6.372 -2.597 1.00 0.00 H new ATOM 0 HH22 ARG B 50 -16.352 -7.751 -2.540 1.00 0.00 H new ATOM 1473 N ALA B 51 -13.677 -9.906 4.400 1.00 0.00 N ATOM 1474 CA ALA B 51 -14.215 -11.253 4.405 1.00 0.00 C ATOM 1475 C ALA B 51 -15.252 -11.385 5.511 1.00 0.00 C ATOM 1476 O ALA B 51 -16.372 -11.828 5.264 1.00 0.00 O ATOM 1477 CB ALA B 51 -13.080 -12.251 4.627 1.00 0.00 C ATOM 0 H ALA B 51 -12.666 -9.859 4.524 1.00 0.00 H new ATOM 0 HA ALA B 51 -14.692 -11.461 3.447 1.00 0.00 H new ATOM 0 HB1 ALA B 51 -13.482 -13.264 4.631 1.00 0.00 H new ATOM 0 HB2 ALA B 51 -12.348 -12.154 3.825 1.00 0.00 H new ATOM 0 HB3 ALA B 51 -12.599 -12.048 5.584 1.00 0.00 H new ATOM 1483 N ALA B 52 -14.876 -10.998 6.733 1.00 0.00 N ATOM 1484 CA ALA B 52 -15.765 -11.089 7.874 1.00 0.00 C ATOM 1485 C ALA B 52 -17.051 -10.331 7.581 1.00 0.00 C ATOM 1486 O ALA B 52 -18.142 -10.880 7.724 1.00 0.00 O ATOM 1487 CB ALA B 52 -15.069 -10.498 9.097 1.00 0.00 C ATOM 0 H ALA B 52 -13.955 -10.618 6.949 1.00 0.00 H new ATOM 0 HA ALA B 52 -16.012 -12.132 8.070 1.00 0.00 H new ATOM 0 HB1 ALA B 52 -15.732 -10.563 9.960 1.00 0.00 H new ATOM 0 HB2 ALA B 52 -14.154 -11.055 9.300 1.00 0.00 H new ATOM 0 HB3 ALA B 52 -14.823 -9.453 8.906 1.00 0.00 H new ATOM 1493 N ALA B 53 -16.922 -9.069 7.165 1.00 0.00 N ATOM 1494 CA ALA B 53 -18.070 -8.247 6.841 1.00 0.00 C ATOM 1495 C ALA B 53 -18.918 -8.948 5.789 1.00 0.00 C ATOM 1496 O ALA B 53 -20.115 -9.145 5.985 1.00 0.00 O ATOM 1497 CB ALA B 53 -17.587 -6.897 6.317 1.00 0.00 C ATOM 0 H ALA B 53 -16.024 -8.600 7.047 1.00 0.00 H new ATOM 0 HA ALA B 53 -18.677 -8.089 7.733 1.00 0.00 H new ATOM 0 HB1 ALA B 53 -18.447 -6.273 6.071 1.00 0.00 H new ATOM 0 HB2 ALA B 53 -16.987 -6.403 7.082 1.00 0.00 H new ATOM 0 HB3 ALA B 53 -16.982 -7.049 5.423 1.00 0.00 H new ATOM 1503 N ALA B 54 -18.291 -9.327 4.673 1.00 0.00 N ATOM 1504 CA ALA B 54 -18.984 -10.013 3.600 1.00 0.00 C ATOM 1505 C ALA B 54 -19.654 -11.265 4.147 1.00 0.00 C ATOM 1506 O ALA B 54 -20.861 -11.442 3.996 1.00 0.00 O ATOM 1507 CB ALA B 54 -17.980 -10.381 2.511 1.00 0.00 C ATOM 0 H ALA B 54 -17.299 -9.166 4.496 1.00 0.00 H new ATOM 0 HA ALA B 54 -19.749 -9.363 3.175 1.00 0.00 H new ATOM 0 HB1 ALA B 54 -18.495 -10.897 1.701 1.00 0.00 H new ATOM 0 HB2 ALA B 54 -17.513 -9.475 2.125 1.00 0.00 H new ATOM 0 HB3 ALA B 54 -17.214 -11.034 2.928 1.00 0.00 H new ATOM 1513 N ARG B 55 -18.867 -12.133 4.787 1.00 0.00 N ATOM 1514 CA ARG B 55 -19.387 -13.359 5.360 1.00 0.00 C ATOM 1515 C ARG B 55 -20.280 -13.021 6.545 1.00 0.00 C ATOM 1516 O ARG B 55 -20.443 -11.844 6.859 1.00 0.00 O ATOM 1517 CB ARG B 55 -18.228 -14.249 5.817 1.00 0.00 C ATOM 1518 CG ARG B 55 -17.144 -14.468 4.755 1.00 0.00 C ATOM 1519 CD ARG B 55 -17.689 -14.947 3.408 1.00 0.00 C ATOM 1520 NE ARG B 55 -18.590 -16.090 3.566 1.00 0.00 N ATOM 1521 CZ ARG B 55 -19.275 -16.624 2.544 1.00 0.00 C ATOM 1522 NH1 ARG B 55 -19.156 -16.109 1.313 1.00 0.00 N ATOM 1523 NH2 ARG B 55 -20.079 -17.675 2.754 1.00 0.00 N ATOM 1524 OXT ARG B 55 -20.847 -14.085 7.183 1.00 0.00 O ATOM 0 H ARG B 55 -17.864 -12.001 4.917 1.00 0.00 H new ATOM 0 HA ARG B 55 -19.969 -13.894 4.610 1.00 0.00 H new ATOM 0 HB2 ARG B 55 -17.770 -13.804 6.700 1.00 0.00 H new ATOM 0 HB3 ARG B 55 -18.626 -15.218 6.118 1.00 0.00 H new ATOM 0 HG2 ARG B 55 -16.601 -13.535 4.606 1.00 0.00 H new ATOM 0 HG3 ARG B 55 -16.426 -15.199 5.127 1.00 0.00 H new ATOM 0 HD2 ARG B 55 -18.219 -14.130 2.918 1.00 0.00 H new ATOM 0 HD3 ARG B 55 -16.860 -15.224 2.757 1.00 0.00 H new ATOM 0 HE ARG B 55 -18.702 -16.498 4.494 1.00 0.00 H new ATOM 0 HH11 ARG B 55 -18.544 -15.309 1.152 1.00 0.00 H new ATOM 0 HH12 ARG B 55 -19.678 -16.517 0.537 1.00 0.00 H new ATOM 0 HH21 ARG B 55 -20.170 -18.068 3.691 1.00 0.00 H new ATOM 0 HH22 ARG B 55 -20.600 -18.082 1.977 1.00 0.00 H new