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 Single : B 34 THR OG1 : rot 180:sc= 0.0244 USER MOD Single : B 36 GLN :FLIP amide:sc= -0.791 F(o=-1.6,f=-0.79) USER MOD Single : B 40 ASN : amide:sc= -0.261 K(o=-0.26,f=-1.8!) USER MOD Single : B 49 GLN : amide:sc= -0.156 X(o=-0.16,f=-0.067) USER MOD ----------------------------------------------------------------- ATOM 1106 N ASP B 33 8.328 1.737 8.292 1.00 0.00 N ATOM 1107 CA ASP B 33 6.904 2.105 8.273 1.00 0.00 C ATOM 1108 C ASP B 33 6.631 3.133 7.183 1.00 0.00 C ATOM 1109 O ASP B 33 6.209 4.249 7.478 1.00 0.00 O ATOM 1110 CB ASP B 33 6.505 2.684 9.627 1.00 0.00 C ATOM 1111 CG ASP B 33 6.748 1.677 10.742 1.00 0.00 C ATOM 1112 OD1 ASP B 33 7.521 1.963 11.654 1.00 0.00 O ATOM 1113 OD2 ASP B 33 6.067 0.500 10.637 1.00 0.00 O ATOM 0 HA ASP B 33 6.317 1.210 8.067 1.00 0.00 H new ATOM 0 HB2 ASP B 33 7.076 3.592 9.821 1.00 0.00 H new ATOM 0 HB3 ASP B 33 5.452 2.967 9.610 1.00 0.00 H new ATOM 1121 N THR B 34 6.873 2.747 5.927 1.00 0.00 N ATOM 1122 CA THR B 34 6.674 3.621 4.785 1.00 0.00 C ATOM 1123 C THR B 34 5.209 3.571 4.372 1.00 0.00 C ATOM 1124 O THR B 34 4.446 2.757 4.886 1.00 0.00 O ATOM 1125 CB THR B 34 7.564 3.165 3.626 1.00 0.00 C ATOM 1126 OG1 THR B 34 7.286 1.813 3.337 1.00 0.00 O ATOM 1127 CG2 THR B 34 9.048 3.298 3.976 1.00 0.00 C ATOM 0 H THR B 34 7.213 1.817 5.681 1.00 0.00 H new ATOM 0 HA THR B 34 6.941 4.644 5.050 1.00 0.00 H new ATOM 0 HB THR B 34 7.353 3.798 2.764 1.00 0.00 H new ATOM 0 HG1 THR B 34 7.851 1.514 2.594 1.00 0.00 H new ATOM 0 HG21 THR B 34 9.652 2.966 3.132 1.00 0.00 H new ATOM 0 HG22 THR B 34 9.277 4.340 4.199 1.00 0.00 H new ATOM 0 HG23 THR B 34 9.273 2.683 4.847 1.00 0.00 H new ATOM 1135 N ARG B 35 4.812 4.449 3.449 1.00 0.00 N ATOM 1136 CA ARG B 35 3.440 4.490 2.984 1.00 0.00 C ATOM 1137 C ARG B 35 3.085 3.146 2.362 1.00 0.00 C ATOM 1138 O ARG B 35 1.948 2.693 2.470 1.00 0.00 O ATOM 1139 CB ARG B 35 3.273 5.610 1.953 1.00 0.00 C ATOM 1140 CG ARG B 35 3.511 6.992 2.569 1.00 0.00 C ATOM 1141 CD ARG B 35 3.307 8.103 1.539 1.00 0.00 C ATOM 1142 NE ARG B 35 1.900 8.227 1.136 1.00 0.00 N ATOM 1143 CZ ARG B 35 1.331 7.684 0.046 1.00 0.00 C ATOM 1144 NH1 ARG B 35 2.016 6.880 -0.780 1.00 0.00 N ATOM 1145 NH2 ARG B 35 0.043 7.946 -0.216 1.00 0.00 N ATOM 0 H ARG B 35 5.427 5.137 3.014 1.00 0.00 H new ATOM 0 HA ARG B 35 2.773 4.688 3.823 1.00 0.00 H new ATOM 0 HB2 ARG B 35 3.971 5.454 1.131 1.00 0.00 H new ATOM 0 HB3 ARG B 35 2.269 5.568 1.531 1.00 0.00 H new ATOM 0 HG2 ARG B 35 2.830 7.141 3.407 1.00 0.00 H new ATOM 0 HG3 ARG B 35 4.524 7.045 2.968 1.00 0.00 H new ATOM 0 HD2 ARG B 35 3.650 9.050 1.955 1.00 0.00 H new ATOM 0 HD3 ARG B 35 3.919 7.900 0.660 1.00 0.00 H new ATOM 0 HE ARG B 35 1.295 8.780 1.743 1.00 0.00 H new ATOM 0 HH11 ARG B 35 2.995 6.666 -0.588 1.00 0.00 H new ATOM 0 HH12 ARG B 35 1.558 6.482 -1.600 1.00 0.00 H new ATOM 0 HH21 ARG B 35 -0.492 8.550 0.408 1.00 0.00 H new ATOM 0 HH22 ARG B 35 -0.403 7.541 -1.039 1.00 0.00 H new ATOM 1159 N GLN B 36 4.064 2.504 1.721 1.00 0.00 N ATOM 1160 CA GLN B 36 3.856 1.209 1.100 1.00 0.00 C ATOM 1161 C GLN B 36 3.555 0.179 2.180 1.00 0.00 C ATOM 1162 O GLN B 36 2.570 -0.548 2.080 1.00 0.00 O ATOM 1163 CB GLN B 36 5.109 0.801 0.322 1.00 0.00 C ATOM 1164 CG GLN B 36 5.232 1.505 -1.033 1.00 0.00 C ATOM 1165 CD GLN B 36 5.291 3.020 -0.896 1.00 0.00 C ATOM 1166 OE1 GLN B 36 6.251 3.512 -0.110 1.00 0.00 O flip ATOM 1167 NE2 GLN B 36 4.483 3.731 -1.489 1.00 0.00 N flip ATOM 0 H GLN B 36 5.011 2.869 1.622 1.00 0.00 H new ATOM 0 HA GLN B 36 3.015 1.265 0.408 1.00 0.00 H new ATOM 0 HB2 GLN B 36 5.991 1.025 0.922 1.00 0.00 H new ATOM 0 HB3 GLN B 36 5.096 -0.277 0.164 1.00 0.00 H new ATOM 0 HG2 GLN B 36 6.130 1.154 -1.542 1.00 0.00 H new ATOM 0 HG3 GLN B 36 4.383 1.232 -1.660 1.00 0.00 H new ATOM 0 HE21 GLN B 36 3.767 3.307 -2.079 1.00 0.00 H new ATOM 0 HE22 GLN B 36 4.528 4.745 -1.391 1.00 0.00 H new ATOM 1176 N ALA B 37 4.399 0.120 3.214 1.00 0.00 N ATOM 1177 CA ALA B 37 4.187 -0.798 4.317 1.00 0.00 C ATOM 1178 C ALA B 37 2.803 -0.559 4.904 1.00 0.00 C ATOM 1179 O ALA B 37 2.089 -1.505 5.226 1.00 0.00 O ATOM 1180 CB ALA B 37 5.260 -0.574 5.379 1.00 0.00 C ATOM 0 H ALA B 37 5.233 0.700 3.303 1.00 0.00 H new ATOM 0 HA ALA B 37 4.253 -1.827 3.964 1.00 0.00 H new ATOM 0 HB1 ALA B 37 5.101 -1.264 6.208 1.00 0.00 H new ATOM 0 HB2 ALA B 37 6.244 -0.750 4.945 1.00 0.00 H new ATOM 0 HB3 ALA B 37 5.202 0.451 5.744 1.00 0.00 H new ATOM 1186 N ARG B 38 2.420 0.715 5.018 1.00 0.00 N ATOM 1187 CA ARG B 38 1.103 1.081 5.500 1.00 0.00 C ATOM 1188 C ARG B 38 0.070 0.703 4.447 1.00 0.00 C ATOM 1189 O ARG B 38 -0.967 0.129 4.772 1.00 0.00 O ATOM 1190 CB ARG B 38 1.054 2.586 5.775 1.00 0.00 C ATOM 1191 CG ARG B 38 1.984 2.982 6.928 1.00 0.00 C ATOM 1192 CD ARG B 38 1.920 4.485 7.203 1.00 0.00 C ATOM 1193 NE ARG B 38 0.597 4.891 7.677 1.00 0.00 N ATOM 1194 CZ ARG B 38 0.269 6.169 7.912 1.00 0.00 C ATOM 1195 NH1 ARG B 38 1.171 7.140 7.715 1.00 0.00 N ATOM 1196 NH2 ARG B 38 -0.962 6.475 8.344 1.00 0.00 N ATOM 0 H ARG B 38 3.014 1.509 4.779 1.00 0.00 H new ATOM 0 HA ARG B 38 0.885 0.551 6.427 1.00 0.00 H new ATOM 0 HB2 ARG B 38 1.339 3.130 4.874 1.00 0.00 H new ATOM 0 HB3 ARG B 38 0.032 2.879 6.015 1.00 0.00 H new ATOM 0 HG2 ARG B 38 1.705 2.433 7.828 1.00 0.00 H new ATOM 0 HG3 ARG B 38 3.008 2.698 6.686 1.00 0.00 H new ATOM 0 HD2 ARG B 38 2.671 4.751 7.947 1.00 0.00 H new ATOM 0 HD3 ARG B 38 2.165 5.033 6.293 1.00 0.00 H new ATOM 0 HE ARG B 38 -0.107 4.170 7.836 1.00 0.00 H new ATOM 0 HH11 ARG B 38 2.108 6.907 7.386 1.00 0.00 H new ATOM 0 HH12 ARG B 38 0.921 8.112 7.894 1.00 0.00 H new ATOM 0 HH21 ARG B 38 -1.648 5.736 8.494 1.00 0.00 H new ATOM 0 HH22 ARG B 38 -1.213 7.447 8.523 1.00 0.00 H new ATOM 1210 N ARG B 39 0.362 1.014 3.182 1.00 0.00 N ATOM 1211 CA ARG B 39 -0.524 0.672 2.086 1.00 0.00 C ATOM 1212 C ARG B 39 -0.721 -0.838 2.069 1.00 0.00 C ATOM 1213 O ARG B 39 -1.833 -1.323 2.269 1.00 0.00 O ATOM 1214 CB ARG B 39 0.097 1.167 0.778 1.00 0.00 C ATOM 1215 CG ARG B 39 -0.692 0.787 -0.481 1.00 0.00 C ATOM 1216 CD ARG B 39 -2.150 1.241 -0.429 1.00 0.00 C ATOM 1217 NE ARG B 39 -2.739 1.242 -1.769 1.00 0.00 N ATOM 1218 CZ ARG B 39 -4.035 1.500 -1.995 1.00 0.00 C ATOM 1219 NH1 ARG B 39 -4.855 1.770 -0.970 1.00 0.00 N ATOM 1220 NH2 ARG B 39 -4.510 1.490 -3.248 1.00 0.00 N ATOM 0 H ARG B 39 1.211 1.504 2.899 1.00 0.00 H new ATOM 0 HA ARG B 39 -1.498 1.146 2.207 1.00 0.00 H new ATOM 0 HB2 ARG B 39 0.188 2.252 0.821 1.00 0.00 H new ATOM 0 HB3 ARG B 39 1.107 0.765 0.694 1.00 0.00 H new ATOM 0 HG2 ARG B 39 -0.210 1.229 -1.353 1.00 0.00 H new ATOM 0 HG3 ARG B 39 -0.658 -0.295 -0.612 1.00 0.00 H new ATOM 0 HD2 ARG B 39 -2.719 0.579 0.224 1.00 0.00 H new ATOM 0 HD3 ARG B 39 -2.210 2.241 0.001 1.00 0.00 H new ATOM 0 HE ARG B 39 -2.137 1.037 -2.566 1.00 0.00 H new ATOM 0 HH11 ARG B 39 -4.493 1.779 -0.016 1.00 0.00 H new ATOM 0 HH12 ARG B 39 -5.841 1.966 -1.144 1.00 0.00 H new ATOM 0 HH21 ARG B 39 -3.886 1.286 -4.028 1.00 0.00 H new ATOM 0 HH22 ARG B 39 -5.496 1.686 -3.421 1.00 0.00 H new ATOM 1234 N ASN B 40 0.368 -1.580 1.848 1.00 0.00 N ATOM 1235 CA ASN B 40 0.350 -3.027 1.934 1.00 0.00 C ATOM 1236 C ASN B 40 -0.224 -3.431 3.283 1.00 0.00 C ATOM 1237 O ASN B 40 -0.965 -4.406 3.384 1.00 0.00 O ATOM 1238 CB ASN B 40 1.773 -3.554 1.773 1.00 0.00 C ATOM 1239 CG ASN B 40 2.362 -3.118 0.439 1.00 0.00 C ATOM 1240 OD1 ASN B 40 1.649 -2.593 -0.413 1.00 0.00 O ATOM 1241 ND2 ASN B 40 3.669 -3.330 0.261 1.00 0.00 N ATOM 0 H ASN B 40 1.278 -1.189 1.606 1.00 0.00 H new ATOM 0 HA ASN B 40 -0.271 -3.450 1.144 1.00 0.00 H new ATOM 0 HB2 ASN B 40 2.396 -3.187 2.588 1.00 0.00 H new ATOM 0 HB3 ASN B 40 1.772 -4.642 1.837 1.00 0.00 H new ATOM 0 HD21 ASN B 40 4.116 -3.052 -0.612 1.00 0.00 H new ATOM 0 HD22 ASN B 40 4.219 -3.770 0.999 1.00 0.00 H new ATOM 1248 N ARG B 41 0.104 -2.652 4.316 1.00 0.00 N ATOM 1249 CA ARG B 41 -0.442 -2.854 5.641 1.00 0.00 C ATOM 1250 C ARG B 41 -1.963 -2.794 5.560 1.00 0.00 C ATOM 1251 O ARG B 41 -2.651 -3.688 6.048 1.00 0.00 O ATOM 1252 CB ARG B 41 0.105 -1.766 6.566 1.00 0.00 C ATOM 1253 CG ARG B 41 -0.202 -2.058 8.037 1.00 0.00 C ATOM 1254 CD ARG B 41 0.298 -0.913 8.920 1.00 0.00 C ATOM 1255 NE ARG B 41 0.111 -1.218 10.340 1.00 0.00 N ATOM 1256 CZ ARG B 41 -1.069 -1.160 10.977 1.00 0.00 C ATOM 1257 NH1 ARG B 41 -2.183 -0.806 10.322 1.00 0.00 N ATOM 1258 NH2 ARG B 41 -1.134 -1.461 12.281 1.00 0.00 N ATOM 0 H ARG B 41 0.754 -1.869 4.248 1.00 0.00 H new ATOM 0 HA ARG B 41 -0.155 -3.827 6.039 1.00 0.00 H new ATOM 0 HB2 ARG B 41 1.183 -1.683 6.430 1.00 0.00 H new ATOM 0 HB3 ARG B 41 -0.326 -0.804 6.289 1.00 0.00 H new ATOM 0 HG2 ARG B 41 -1.276 -2.189 8.173 1.00 0.00 H new ATOM 0 HG3 ARG B 41 0.273 -2.992 8.337 1.00 0.00 H new ATOM 0 HD2 ARG B 41 1.354 -0.731 8.721 1.00 0.00 H new ATOM 0 HD3 ARG B 41 -0.236 0.003 8.669 1.00 0.00 H new ATOM 0 HE ARG B 41 0.931 -1.493 10.880 1.00 0.00 H new ATOM 0 HH11 ARG B 41 -2.140 -0.577 9.329 1.00 0.00 H new ATOM 0 HH12 ARG B 41 -3.074 -0.765 10.816 1.00 0.00 H new ATOM 0 HH21 ARG B 41 -0.289 -1.732 12.784 1.00 0.00 H new ATOM 0 HH22 ARG B 41 -2.028 -1.419 12.770 1.00 0.00 H new ATOM 1272 N ARG B 42 -2.480 -1.739 4.926 1.00 0.00 N ATOM 1273 CA ARG B 42 -3.906 -1.577 4.713 1.00 0.00 C ATOM 1274 C ARG B 42 -4.394 -2.647 3.747 1.00 0.00 C ATOM 1275 O ARG B 42 -5.506 -3.152 3.887 1.00 0.00 O ATOM 1276 CB ARG B 42 -4.188 -0.189 4.131 1.00 0.00 C ATOM 1277 CG ARG B 42 -3.604 0.974 4.942 1.00 0.00 C ATOM 1278 CD ARG B 42 -4.092 1.005 6.390 1.00 0.00 C ATOM 1279 NE ARG B 42 -3.812 2.307 6.996 1.00 0.00 N ATOM 1280 CZ ARG B 42 -4.052 2.578 8.286 1.00 0.00 C ATOM 1281 NH1 ARG B 42 -4.561 1.633 9.088 1.00 0.00 N ATOM 1282 NH2 ARG B 42 -3.782 3.796 8.775 1.00 0.00 N ATOM 0 H ARG B 42 -1.916 -0.978 4.549 1.00 0.00 H new ATOM 0 HA ARG B 42 -4.430 -1.677 5.664 1.00 0.00 H new ATOM 0 HB2 ARG B 42 -3.787 -0.146 3.118 1.00 0.00 H new ATOM 0 HB3 ARG B 42 -5.267 -0.055 4.053 1.00 0.00 H new ATOM 0 HG2 ARG B 42 -2.516 0.904 4.934 1.00 0.00 H new ATOM 0 HG3 ARG B 42 -3.866 1.914 4.457 1.00 0.00 H new ATOM 0 HD2 ARG B 42 -5.163 0.804 6.424 1.00 0.00 H new ATOM 0 HD3 ARG B 42 -3.602 0.218 6.962 1.00 0.00 H new ATOM 0 HE ARG B 42 -3.416 3.042 6.410 1.00 0.00 H new ATOM 0 HH11 ARG B 42 -4.766 0.705 8.717 1.00 0.00 H new ATOM 0 HH12 ARG B 42 -4.743 1.841 10.070 1.00 0.00 H new ATOM 0 HH21 ARG B 42 -3.394 4.516 8.165 1.00 0.00 H new ATOM 0 HH22 ARG B 42 -3.964 4.003 9.757 1.00 0.00 H new ATOM 1296 N ARG B 43 -3.547 -2.979 2.768 1.00 0.00 N ATOM 1297 CA ARG B 43 -3.828 -3.965 1.740 1.00 0.00 C ATOM 1298 C ARG B 43 -4.363 -5.241 2.377 1.00 0.00 C ATOM 1299 O ARG B 43 -5.346 -5.816 1.912 1.00 0.00 O ATOM 1300 CB ARG B 43 -2.518 -4.235 0.986 1.00 0.00 C ATOM 1301 CG ARG B 43 -2.562 -5.239 -0.179 1.00 0.00 C ATOM 1302 CD ARG B 43 -3.068 -4.668 -1.508 1.00 0.00 C ATOM 1303 NE ARG B 43 -4.481 -4.298 -1.447 1.00 0.00 N ATOM 1304 CZ ARG B 43 -5.495 -5.178 -1.426 1.00 0.00 C ATOM 1305 NH1 ARG B 43 -5.264 -6.495 -1.531 1.00 0.00 N ATOM 1306 NH2 ARG B 43 -6.753 -4.740 -1.295 1.00 0.00 N ATOM 0 H ARG B 43 -2.625 -2.554 2.673 1.00 0.00 H new ATOM 0 HA ARG B 43 -4.586 -3.600 1.047 1.00 0.00 H new ATOM 0 HB2 ARG B 43 -2.152 -3.285 0.597 1.00 0.00 H new ATOM 0 HB3 ARG B 43 -1.782 -4.589 1.707 1.00 0.00 H new ATOM 0 HG2 ARG B 43 -1.560 -5.640 -0.331 1.00 0.00 H new ATOM 0 HG3 ARG B 43 -3.200 -6.076 0.106 1.00 0.00 H new ATOM 0 HD2 ARG B 43 -2.476 -3.792 -1.774 1.00 0.00 H new ATOM 0 HD3 ARG B 43 -2.921 -5.405 -2.298 1.00 0.00 H new ATOM 0 HE ARG B 43 -4.712 -3.305 -1.418 1.00 0.00 H new ATOM 0 HH11 ARG B 43 -4.309 -6.839 -1.628 1.00 0.00 H new ATOM 0 HH12 ARG B 43 -6.044 -7.153 -1.514 1.00 0.00 H new ATOM 0 HH21 ARG B 43 -6.939 -3.741 -1.212 1.00 0.00 H new ATOM 0 HH22 ARG B 43 -7.526 -5.406 -1.279 1.00 0.00 H new ATOM 1320 N ARG B 44 -3.691 -5.685 3.438 1.00 0.00 N ATOM 1321 CA ARG B 44 -3.971 -6.951 4.084 1.00 0.00 C ATOM 1322 C ARG B 44 -5.263 -6.835 4.880 1.00 0.00 C ATOM 1323 O ARG B 44 -6.111 -7.724 4.829 1.00 0.00 O ATOM 1324 CB ARG B 44 -2.798 -7.306 5.003 1.00 0.00 C ATOM 1325 CG ARG B 44 -1.511 -7.528 4.198 1.00 0.00 C ATOM 1326 CD ARG B 44 -0.315 -7.781 5.112 1.00 0.00 C ATOM 1327 NE ARG B 44 0.909 -7.892 4.315 1.00 0.00 N ATOM 1328 CZ ARG B 44 1.254 -8.981 3.611 1.00 0.00 C ATOM 1329 NH1 ARG B 44 0.481 -10.076 3.622 1.00 0.00 N ATOM 1330 NH2 ARG B 44 2.380 -8.973 2.885 1.00 0.00 N ATOM 0 H ARG B 44 -2.929 -5.164 3.873 1.00 0.00 H new ATOM 0 HA ARG B 44 -4.092 -7.739 3.341 1.00 0.00 H new ATOM 0 HB2 ARG B 44 -2.644 -6.505 5.727 1.00 0.00 H new ATOM 0 HB3 ARG B 44 -3.036 -8.206 5.570 1.00 0.00 H new ATOM 0 HG2 ARG B 44 -1.643 -8.376 3.526 1.00 0.00 H new ATOM 0 HG3 ARG B 44 -1.316 -6.655 3.575 1.00 0.00 H new ATOM 0 HD2 ARG B 44 -0.218 -6.968 5.831 1.00 0.00 H new ATOM 0 HD3 ARG B 44 -0.471 -8.696 5.684 1.00 0.00 H new ATOM 0 HE ARG B 44 1.539 -7.090 4.294 1.00 0.00 H new ATOM 0 HH11 ARG B 44 -0.380 -10.087 4.169 1.00 0.00 H new ATOM 0 HH12 ARG B 44 0.753 -10.898 3.083 1.00 0.00 H new ATOM 0 HH21 ARG B 44 2.971 -8.142 2.869 1.00 0.00 H new ATOM 0 HH22 ARG B 44 2.647 -9.798 2.348 1.00 0.00 H new ATOM 1344 N TRP B 45 -5.413 -5.726 5.607 1.00 0.00 N ATOM 1345 CA TRP B 45 -6.590 -5.471 6.413 1.00 0.00 C ATOM 1346 C TRP B 45 -7.823 -5.369 5.525 1.00 0.00 C ATOM 1347 O TRP B 45 -8.908 -5.780 5.928 1.00 0.00 O ATOM 1348 CB TRP B 45 -6.380 -4.173 7.180 1.00 0.00 C ATOM 1349 CG TRP B 45 -7.551 -3.705 7.983 1.00 0.00 C ATOM 1350 CD1 TRP B 45 -8.106 -4.371 9.019 1.00 0.00 C ATOM 1351 CD2 TRP B 45 -8.309 -2.465 7.860 1.00 0.00 C ATOM 1352 NE1 TRP B 45 -9.126 -3.622 9.567 1.00 0.00 N ATOM 1353 CE2 TRP B 45 -9.283 -2.427 8.893 1.00 0.00 C ATOM 1354 CE3 TRP B 45 -8.273 -1.370 6.980 1.00 0.00 C ATOM 1355 CZ2 TRP B 45 -10.149 -1.344 9.067 1.00 0.00 C ATOM 1356 CZ3 TRP B 45 -9.135 -0.277 7.147 1.00 0.00 C ATOM 1357 CH2 TRP B 45 -10.056 -0.251 8.201 1.00 0.00 C ATOM 0 H TRP B 45 -4.715 -4.983 5.648 1.00 0.00 H new ATOM 0 HA TRP B 45 -6.745 -6.291 7.114 1.00 0.00 H new ATOM 0 HB2 TRP B 45 -5.530 -4.300 7.850 1.00 0.00 H new ATOM 0 HB3 TRP B 45 -6.112 -3.391 6.470 1.00 0.00 H new ATOM 0 HD1 TRP B 45 -7.797 -5.346 9.367 1.00 0.00 H new ATOM 0 HE1 TRP B 45 -9.690 -3.913 10.365 1.00 0.00 H new ATOM 0 HE3 TRP B 45 -7.569 -1.370 6.161 1.00 0.00 H new ATOM 0 HZ2 TRP B 45 -10.881 -1.352 9.861 1.00 0.00 H new ATOM 0 HZ3 TRP B 45 -9.088 0.552 6.457 1.00 0.00 H new ATOM 0 HH2 TRP B 45 -10.692 0.610 8.344 1.00 0.00 H new ATOM 1368 N ARG B 46 -7.655 -4.828 4.316 1.00 0.00 N ATOM 1369 CA ARG B 46 -8.759 -4.699 3.382 1.00 0.00 C ATOM 1370 C ARG B 46 -9.386 -6.066 3.152 1.00 0.00 C ATOM 1371 O ARG B 46 -10.546 -6.290 3.492 1.00 0.00 O ATOM 1372 CB ARG B 46 -8.247 -4.145 2.046 1.00 0.00 C ATOM 1373 CG ARG B 46 -8.933 -2.854 1.583 1.00 0.00 C ATOM 1374 CD ARG B 46 -8.473 -1.618 2.359 1.00 0.00 C ATOM 1375 NE ARG B 46 -7.063 -1.321 2.103 1.00 0.00 N ATOM 1376 CZ ARG B 46 -6.402 -0.330 2.716 1.00 0.00 C ATOM 1377 NH1 ARG B 46 -7.025 0.427 3.630 1.00 0.00 N ATOM 1378 NH2 ARG B 46 -5.118 -0.095 2.412 1.00 0.00 N ATOM 0 H ARG B 46 -6.764 -4.475 3.968 1.00 0.00 H new ATOM 0 HA ARG B 46 -9.502 -4.017 3.795 1.00 0.00 H new ATOM 0 HB2 ARG B 46 -7.176 -3.961 2.131 1.00 0.00 H new ATOM 0 HB3 ARG B 46 -8.380 -4.907 1.278 1.00 0.00 H new ATOM 0 HG2 ARG B 46 -8.734 -2.704 0.522 1.00 0.00 H new ATOM 0 HG3 ARG B 46 -10.012 -2.964 1.692 1.00 0.00 H new ATOM 0 HD2 ARG B 46 -9.084 -0.761 2.076 1.00 0.00 H new ATOM 0 HD3 ARG B 46 -8.624 -1.779 3.426 1.00 0.00 H new ATOM 0 HE ARG B 46 -6.560 -1.895 1.426 1.00 0.00 H new ATOM 0 HH11 ARG B 46 -8.003 0.249 3.859 1.00 0.00 H new ATOM 0 HH12 ARG B 46 -6.521 1.181 4.096 1.00 0.00 H new ATOM 0 HH21 ARG B 46 -4.645 -0.670 1.715 1.00 0.00 H new ATOM 0 HH22 ARG B 46 -4.613 0.659 2.878 1.00 0.00 H new ATOM 1392 N GLU B 47 -8.608 -6.977 2.564 1.00 0.00 N ATOM 1393 CA GLU B 47 -9.070 -8.313 2.242 1.00 0.00 C ATOM 1394 C GLU B 47 -9.512 -9.028 3.514 1.00 0.00 C ATOM 1395 O GLU B 47 -10.544 -9.697 3.521 1.00 0.00 O ATOM 1396 CB GLU B 47 -7.925 -9.062 1.556 1.00 0.00 C ATOM 1397 CG GLU B 47 -8.328 -10.467 1.108 1.00 0.00 C ATOM 1398 CD GLU B 47 -7.218 -11.102 0.283 1.00 0.00 C ATOM 1399 OE1 GLU B 47 -7.454 -11.460 -0.868 1.00 0.00 O ATOM 1400 OE2 GLU B 47 -6.010 -11.224 0.906 1.00 0.00 O ATOM 0 H GLU B 47 -7.639 -6.801 2.300 1.00 0.00 H new ATOM 0 HA GLU B 47 -9.928 -8.272 1.571 1.00 0.00 H new ATOM 0 HB2 GLU B 47 -7.589 -8.491 0.691 1.00 0.00 H new ATOM 0 HB3 GLU B 47 -7.079 -9.131 2.240 1.00 0.00 H new ATOM 0 HG2 GLU B 47 -8.541 -11.086 1.980 1.00 0.00 H new ATOM 0 HG3 GLU B 47 -9.244 -10.419 0.520 1.00 0.00 H new ATOM 1408 N ARG B 48 -8.724 -8.890 4.583 1.00 0.00 N ATOM 1409 CA ARG B 48 -8.980 -9.559 5.844 1.00 0.00 C ATOM 1410 C ARG B 48 -10.396 -9.235 6.313 1.00 0.00 C ATOM 1411 O ARG B 48 -11.186 -10.141 6.571 1.00 0.00 O ATOM 1412 CB ARG B 48 -7.919 -9.090 6.848 1.00 0.00 C ATOM 1413 CG ARG B 48 -7.675 -10.026 8.039 1.00 0.00 C ATOM 1414 CD ARG B 48 -8.850 -10.173 9.008 1.00 0.00 C ATOM 1415 NE ARG B 48 -9.329 -8.877 9.491 1.00 0.00 N ATOM 1416 CZ ARG B 48 -10.288 -8.761 10.419 1.00 0.00 C ATOM 1417 NH1 ARG B 48 -10.854 -9.858 10.940 1.00 0.00 N ATOM 1418 NH2 ARG B 48 -10.681 -7.547 10.828 1.00 0.00 N ATOM 0 H ARG B 48 -7.888 -8.306 4.590 1.00 0.00 H new ATOM 0 HA ARG B 48 -8.914 -10.642 5.742 1.00 0.00 H new ATOM 0 HB2 ARG B 48 -6.977 -8.954 6.317 1.00 0.00 H new ATOM 0 HB3 ARG B 48 -8.213 -8.113 7.231 1.00 0.00 H new ATOM 0 HG2 ARG B 48 -7.415 -11.013 7.657 1.00 0.00 H new ATOM 0 HG3 ARG B 48 -6.811 -9.662 8.595 1.00 0.00 H new ATOM 0 HD2 ARG B 48 -9.666 -10.699 8.511 1.00 0.00 H new ATOM 0 HD3 ARG B 48 -8.546 -10.786 9.856 1.00 0.00 H new ATOM 0 HE ARG B 48 -8.916 -8.028 9.105 1.00 0.00 H new ATOM 0 HH11 ARG B 48 -10.555 -10.783 10.630 1.00 0.00 H new ATOM 0 HH12 ARG B 48 -11.584 -9.769 11.647 1.00 0.00 H new ATOM 0 HH21 ARG B 48 -10.250 -6.711 10.433 1.00 0.00 H new ATOM 0 HH22 ARG B 48 -11.411 -7.459 11.535 1.00 0.00 H new ATOM 1432 N GLN B 49 -10.722 -7.943 6.405 1.00 0.00 N ATOM 1433 CA GLN B 49 -12.006 -7.491 6.906 1.00 0.00 C ATOM 1434 C GLN B 49 -13.136 -8.139 6.113 1.00 0.00 C ATOM 1435 O GLN B 49 -14.125 -8.581 6.693 1.00 0.00 O ATOM 1436 CB GLN B 49 -12.058 -5.965 6.786 1.00 0.00 C ATOM 1437 CG GLN B 49 -13.308 -5.335 7.410 1.00 0.00 C ATOM 1438 CD GLN B 49 -13.352 -5.522 8.921 1.00 0.00 C ATOM 1439 OE1 GLN B 49 -12.793 -4.718 9.663 1.00 0.00 O ATOM 1440 NE2 GLN B 49 -14.032 -6.577 9.378 1.00 0.00 N ATOM 0 H GLN B 49 -10.096 -7.186 6.131 1.00 0.00 H new ATOM 0 HA GLN B 49 -12.128 -7.778 7.950 1.00 0.00 H new ATOM 0 HB2 GLN B 49 -11.174 -5.543 7.263 1.00 0.00 H new ATOM 0 HB3 GLN B 49 -12.013 -5.692 5.732 1.00 0.00 H new ATOM 0 HG2 GLN B 49 -13.332 -4.271 7.176 1.00 0.00 H new ATOM 0 HG3 GLN B 49 -14.198 -5.779 6.964 1.00 0.00 H new ATOM 0 HE21 GLN B 49 -14.480 -7.218 8.723 1.00 0.00 H new ATOM 0 HE22 GLN B 49 -14.103 -6.742 10.382 1.00 0.00 H new ATOM 1449 N ARG B 50 -12.995 -8.193 4.786 1.00 0.00 N ATOM 1450 CA ARG B 50 -14.039 -8.733 3.935 1.00 0.00 C ATOM 1451 C ARG B 50 -14.328 -10.175 4.329 1.00 0.00 C ATOM 1452 O ARG B 50 -15.469 -10.516 4.634 1.00 0.00 O ATOM 1453 CB ARG B 50 -13.594 -8.674 2.471 1.00 0.00 C ATOM 1454 CG ARG B 50 -13.191 -7.277 1.985 1.00 0.00 C ATOM 1455 CD ARG B 50 -14.294 -6.234 2.168 1.00 0.00 C ATOM 1456 NE ARG B 50 -14.028 -5.048 1.354 1.00 0.00 N ATOM 1457 CZ ARG B 50 -14.856 -3.995 1.316 1.00 0.00 C ATOM 1458 NH1 ARG B 50 -15.986 -4.005 2.036 1.00 0.00 N ATOM 1459 NH2 ARG B 50 -14.554 -2.932 0.558 1.00 0.00 N ATOM 0 H ARG B 50 -12.167 -7.868 4.286 1.00 0.00 H new ATOM 0 HA ARG B 50 -14.945 -8.140 4.057 1.00 0.00 H new ATOM 0 HB2 ARG B 50 -12.750 -9.350 2.333 1.00 0.00 H new ATOM 0 HB3 ARG B 50 -14.404 -9.044 1.843 1.00 0.00 H new ATOM 0 HG2 ARG B 50 -12.301 -6.954 2.525 1.00 0.00 H new ATOM 0 HG3 ARG B 50 -12.921 -7.330 0.930 1.00 0.00 H new ATOM 0 HD2 ARG B 50 -15.256 -6.663 1.890 1.00 0.00 H new ATOM 0 HD3 ARG B 50 -14.363 -5.952 3.219 1.00 0.00 H new ATOM 0 HE ARG B 50 -13.177 -5.021 0.792 1.00 0.00 H new ATOM 0 HH11 ARG B 50 -16.216 -4.814 2.613 1.00 0.00 H new ATOM 0 HH12 ARG B 50 -16.616 -3.204 2.007 1.00 0.00 H new ATOM 0 HH21 ARG B 50 -13.694 -2.924 0.010 1.00 0.00 H new ATOM 0 HH22 ARG B 50 -15.184 -2.131 0.529 1.00 0.00 H new ATOM 1473 N ALA B 51 -13.297 -11.023 4.313 1.00 0.00 N ATOM 1474 CA ALA B 51 -13.452 -12.430 4.624 1.00 0.00 C ATOM 1475 C ALA B 51 -14.093 -12.590 5.996 1.00 0.00 C ATOM 1476 O ALA B 51 -15.035 -13.363 6.155 1.00 0.00 O ATOM 1477 CB ALA B 51 -12.080 -13.096 4.602 1.00 0.00 C ATOM 0 H ALA B 51 -12.342 -10.748 4.085 1.00 0.00 H new ATOM 0 HA ALA B 51 -14.097 -12.903 3.884 1.00 0.00 H new ATOM 0 HB1 ALA B 51 -12.186 -14.156 4.835 1.00 0.00 H new ATOM 0 HB2 ALA B 51 -11.637 -12.985 3.612 1.00 0.00 H new ATOM 0 HB3 ALA B 51 -11.435 -12.624 5.343 1.00 0.00 H new ATOM 1483 N ALA B 52 -13.582 -11.857 6.987 1.00 0.00 N ATOM 1484 CA ALA B 52 -14.085 -11.941 8.343 1.00 0.00 C ATOM 1485 C ALA B 52 -15.521 -11.438 8.395 1.00 0.00 C ATOM 1486 O ALA B 52 -16.410 -12.144 8.866 1.00 0.00 O ATOM 1487 CB ALA B 52 -13.197 -11.099 9.255 1.00 0.00 C ATOM 0 H ALA B 52 -12.814 -11.196 6.865 1.00 0.00 H new ATOM 0 HA ALA B 52 -14.069 -12.978 8.679 1.00 0.00 H new ATOM 0 HB1 ALA B 52 -13.568 -11.156 10.278 1.00 0.00 H new ATOM 0 HB2 ALA B 52 -12.175 -11.477 9.218 1.00 0.00 H new ATOM 0 HB3 ALA B 52 -13.212 -10.062 8.921 1.00 0.00 H new ATOM 1493 N ALA B 53 -15.743 -10.211 7.917 1.00 0.00 N ATOM 1494 CA ALA B 53 -17.056 -9.596 7.946 1.00 0.00 C ATOM 1495 C ALA B 53 -18.067 -10.498 7.251 1.00 0.00 C ATOM 1496 O ALA B 53 -19.117 -10.802 7.813 1.00 0.00 O ATOM 1497 CB ALA B 53 -16.990 -8.243 7.241 1.00 0.00 C ATOM 0 H ALA B 53 -15.017 -9.626 7.503 1.00 0.00 H new ATOM 0 HA ALA B 53 -17.370 -9.452 8.980 1.00 0.00 H new ATOM 0 HB1 ALA B 53 -17.974 -7.775 7.259 1.00 0.00 H new ATOM 0 HB2 ALA B 53 -16.273 -7.601 7.753 1.00 0.00 H new ATOM 0 HB3 ALA B 53 -16.675 -8.386 6.207 1.00 0.00 H new ATOM 1503 N ALA B 54 -17.750 -10.920 6.024 1.00 0.00 N ATOM 1504 CA ALA B 54 -18.644 -11.748 5.239 1.00 0.00 C ATOM 1505 C ALA B 54 -19.005 -13.004 6.021 1.00 0.00 C ATOM 1506 O ALA B 54 -20.181 -13.270 6.259 1.00 0.00 O ATOM 1507 CB ALA B 54 -17.956 -12.117 3.928 1.00 0.00 C ATOM 0 H ALA B 54 -16.871 -10.695 5.557 1.00 0.00 H new ATOM 0 HA ALA B 54 -19.562 -11.201 5.023 1.00 0.00 H new ATOM 0 HB1 ALA B 54 -18.622 -12.740 3.331 1.00 0.00 H new ATOM 0 HB2 ALA B 54 -17.716 -11.209 3.375 1.00 0.00 H new ATOM 0 HB3 ALA B 54 -17.039 -12.666 4.140 1.00 0.00 H new ATOM 1513 N ARG B 55 -17.993 -13.780 6.418 1.00 0.00 N ATOM 1514 CA ARG B 55 -18.217 -15.016 7.142 1.00 0.00 C ATOM 1515 C ARG B 55 -19.007 -14.719 8.409 1.00 0.00 C ATOM 1516 O ARG B 55 -20.112 -15.234 8.564 1.00 0.00 O ATOM 1517 CB ARG B 55 -16.874 -15.657 7.499 1.00 0.00 C ATOM 1518 CG ARG B 55 -16.100 -16.091 6.249 1.00 0.00 C ATOM 1519 CD ARG B 55 -14.775 -16.757 6.623 1.00 0.00 C ATOM 1520 NE ARG B 55 -14.985 -18.018 7.335 1.00 0.00 N ATOM 1521 CZ ARG B 55 -13.981 -18.841 7.665 1.00 0.00 C ATOM 1522 NH1 ARG B 55 -12.720 -18.522 7.345 1.00 0.00 N ATOM 1523 NH2 ARG B 55 -14.238 -19.984 8.315 1.00 0.00 N ATOM 1524 OXT ARG B 55 -18.405 -13.880 9.301 1.00 0.00 O ATOM 0 H ARG B 55 -17.011 -13.566 6.245 1.00 0.00 H new ATOM 0 HA ARG B 55 -18.782 -15.709 6.518 1.00 0.00 H new ATOM 0 HB2 ARG B 55 -16.274 -14.949 8.070 1.00 0.00 H new ATOM 0 HB3 ARG B 55 -17.043 -16.522 8.140 1.00 0.00 H new ATOM 0 HG2 ARG B 55 -16.706 -16.784 5.665 1.00 0.00 H new ATOM 0 HG3 ARG B 55 -15.909 -15.224 5.617 1.00 0.00 H new ATOM 0 HD2 ARG B 55 -14.193 -16.941 5.720 1.00 0.00 H new ATOM 0 HD3 ARG B 55 -14.191 -16.080 7.246 1.00 0.00 H new ATOM 0 HE ARG B 55 -15.937 -18.282 7.591 1.00 0.00 H new ATOM 0 HH11 ARG B 55 -12.524 -17.652 6.850 1.00 0.00 H new ATOM 0 HH12 ARG B 55 -11.956 -19.149 7.597 1.00 0.00 H new ATOM 0 HH21 ARG B 55 -15.198 -20.227 8.559 1.00 0.00 H new ATOM 0 HH22 ARG B 55 -13.474 -20.611 8.566 1.00 0.00 H new