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= -0.339 USER MOD Single : B 36 GLN : amide:sc= -0.0743 K(o=-0.074,f=-4.6!) USER MOD Single : B 40 ASN : amide:sc= -0.883 K(o=-0.88,f=-2.4!) USER MOD Single : B 49 GLN : amide:sc= -0.0837 X(o=-0.084,f=-0.47) USER MOD ----------------------------------------------------------------- ATOM 1106 N ASP B 33 7.778 2.324 10.213 1.00 0.00 N ATOM 1107 CA ASP B 33 6.702 2.094 9.236 1.00 0.00 C ATOM 1108 C ASP B 33 6.858 3.017 8.042 1.00 0.00 C ATOM 1109 O ASP B 33 7.699 3.914 8.055 1.00 0.00 O ATOM 1110 CB ASP B 33 5.347 2.330 9.899 1.00 0.00 C ATOM 1111 CG ASP B 33 5.137 1.383 11.072 1.00 0.00 C ATOM 1112 OD1 ASP B 33 5.912 0.444 11.236 1.00 0.00 O ATOM 1113 OD2 ASP B 33 4.070 1.664 11.875 1.00 0.00 O ATOM 0 HA ASP B 33 6.762 1.063 8.887 1.00 0.00 H new ATOM 0 HB2 ASP B 33 5.283 3.362 10.245 1.00 0.00 H new ATOM 0 HB3 ASP B 33 4.551 2.189 9.167 1.00 0.00 H new ATOM 1121 N THR B 34 6.064 2.755 7.000 1.00 0.00 N ATOM 1122 CA THR B 34 6.192 3.415 5.718 1.00 0.00 C ATOM 1123 C THR B 34 4.830 3.429 5.034 1.00 0.00 C ATOM 1124 O THR B 34 4.022 2.530 5.256 1.00 0.00 O ATOM 1125 CB THR B 34 7.238 2.651 4.902 1.00 0.00 C ATOM 1126 OG1 THR B 34 8.407 2.493 5.673 1.00 0.00 O ATOM 1127 CG2 THR B 34 7.612 3.395 3.626 1.00 0.00 C ATOM 0 H THR B 34 5.309 2.070 7.033 1.00 0.00 H new ATOM 0 HA THR B 34 6.519 4.450 5.823 1.00 0.00 H new ATOM 0 HB THR B 34 6.806 1.687 4.635 1.00 0.00 H new ATOM 0 HG1 THR B 34 9.078 2.003 5.153 1.00 0.00 H new ATOM 0 HG21 THR B 34 8.357 2.821 3.075 1.00 0.00 H new ATOM 0 HG22 THR B 34 6.724 3.526 3.008 1.00 0.00 H new ATOM 0 HG23 THR B 34 8.023 4.372 3.881 1.00 0.00 H new ATOM 1135 N ARG B 35 4.554 4.464 4.235 1.00 0.00 N ATOM 1136 CA ARG B 35 3.257 4.604 3.600 1.00 0.00 C ATOM 1137 C ARG B 35 2.968 3.364 2.763 1.00 0.00 C ATOM 1138 O ARG B 35 1.847 2.860 2.777 1.00 0.00 O ATOM 1139 CB ARG B 35 3.258 5.871 2.743 1.00 0.00 C ATOM 1140 CG ARG B 35 1.956 6.008 1.948 1.00 0.00 C ATOM 1141 CD ARG B 35 1.757 7.451 1.479 1.00 0.00 C ATOM 1142 NE ARG B 35 2.959 7.989 0.839 1.00 0.00 N ATOM 1143 CZ ARG B 35 3.378 7.642 -0.387 1.00 0.00 C ATOM 1144 NH1 ARG B 35 2.691 6.753 -1.116 1.00 0.00 N ATOM 1145 NH2 ARG B 35 4.493 8.193 -0.888 1.00 0.00 N ATOM 0 H ARG B 35 5.214 5.211 4.018 1.00 0.00 H new ATOM 0 HA ARG B 35 2.471 4.695 4.349 1.00 0.00 H new ATOM 0 HB2 ARG B 35 3.390 6.744 3.382 1.00 0.00 H new ATOM 0 HB3 ARG B 35 4.105 5.847 2.057 1.00 0.00 H new ATOM 0 HG2 ARG B 35 1.978 5.340 1.087 1.00 0.00 H new ATOM 0 HG3 ARG B 35 1.112 5.702 2.567 1.00 0.00 H new ATOM 0 HD2 ARG B 35 0.923 7.493 0.778 1.00 0.00 H new ATOM 0 HD3 ARG B 35 1.489 8.076 2.331 1.00 0.00 H new ATOM 0 HE ARG B 35 3.513 8.671 1.358 1.00 0.00 H new ATOM 0 HH11 ARG B 35 1.841 6.333 -0.740 1.00 0.00 H new ATOM 0 HH12 ARG B 35 3.018 6.496 -2.047 1.00 0.00 H new ATOM 0 HH21 ARG B 35 5.018 8.872 -0.337 1.00 0.00 H new ATOM 0 HH22 ARG B 35 4.816 7.933 -1.820 1.00 0.00 H new ATOM 1159 N GLN B 36 3.979 2.845 2.061 1.00 0.00 N ATOM 1160 CA GLN B 36 3.824 1.596 1.341 1.00 0.00 C ATOM 1161 C GLN B 36 3.445 0.503 2.331 1.00 0.00 C ATOM 1162 O GLN B 36 2.398 -0.124 2.187 1.00 0.00 O ATOM 1163 CB GLN B 36 5.133 1.237 0.631 1.00 0.00 C ATOM 1164 CG GLN B 36 5.354 2.033 -0.659 1.00 0.00 C ATOM 1165 CD GLN B 36 5.418 3.535 -0.416 1.00 0.00 C ATOM 1166 OE1 GLN B 36 5.999 3.984 0.569 1.00 0.00 O ATOM 1167 NE2 GLN B 36 4.816 4.312 -1.320 1.00 0.00 N ATOM 0 H GLN B 36 4.902 3.272 1.981 1.00 0.00 H new ATOM 0 HA GLN B 36 3.041 1.696 0.590 1.00 0.00 H new ATOM 0 HB2 GLN B 36 5.968 1.415 1.309 1.00 0.00 H new ATOM 0 HB3 GLN B 36 5.133 0.172 0.398 1.00 0.00 H new ATOM 0 HG2 GLN B 36 6.281 1.705 -1.130 1.00 0.00 H new ATOM 0 HG3 GLN B 36 4.547 1.816 -1.359 1.00 0.00 H new ATOM 0 HE21 GLN B 36 4.346 3.892 -2.122 1.00 0.00 H new ATOM 0 HE22 GLN B 36 4.826 5.326 -1.209 1.00 0.00 H new ATOM 1176 N ALA B 37 4.293 0.278 3.340 1.00 0.00 N ATOM 1177 CA ALA B 37 4.040 -0.733 4.348 1.00 0.00 C ATOM 1178 C ALA B 37 2.678 -0.495 4.986 1.00 0.00 C ATOM 1179 O ALA B 37 1.931 -1.440 5.232 1.00 0.00 O ATOM 1180 CB ALA B 37 5.131 -0.671 5.412 1.00 0.00 C ATOM 0 H ALA B 37 5.164 0.792 3.472 1.00 0.00 H new ATOM 0 HA ALA B 37 4.045 -1.719 3.883 1.00 0.00 H new ATOM 0 HB1 ALA B 37 4.943 -1.430 6.171 1.00 0.00 H new ATOM 0 HB2 ALA B 37 6.101 -0.853 4.949 1.00 0.00 H new ATOM 0 HB3 ALA B 37 5.130 0.315 5.877 1.00 0.00 H new ATOM 1186 N ARG B 38 2.359 0.773 5.253 1.00 0.00 N ATOM 1187 CA ARG B 38 1.116 1.139 5.901 1.00 0.00 C ATOM 1188 C ARG B 38 -0.057 0.588 5.098 1.00 0.00 C ATOM 1189 O ARG B 38 -0.943 -0.059 5.653 1.00 0.00 O ATOM 1190 CB ARG B 38 1.049 2.666 5.993 1.00 0.00 C ATOM 1191 CG ARG B 38 -0.205 3.239 6.672 1.00 0.00 C ATOM 1192 CD ARG B 38 -0.324 2.930 8.168 1.00 0.00 C ATOM 1193 NE ARG B 38 -0.859 1.591 8.418 1.00 0.00 N ATOM 1194 CZ ARG B 38 -1.128 1.142 9.652 1.00 0.00 C ATOM 1195 NH1 ARG B 38 -0.923 1.936 10.712 1.00 0.00 N ATOM 1196 NH2 ARG B 38 -1.600 -0.100 9.828 1.00 0.00 N ATOM 0 H ARG B 38 2.958 1.566 5.024 1.00 0.00 H new ATOM 0 HA ARG B 38 1.067 0.718 6.905 1.00 0.00 H new ATOM 0 HB2 ARG B 38 1.926 3.018 6.536 1.00 0.00 H new ATOM 0 HB3 ARG B 38 1.113 3.075 4.985 1.00 0.00 H new ATOM 0 HG2 ARG B 38 -0.212 4.321 6.537 1.00 0.00 H new ATOM 0 HG3 ARG B 38 -1.087 2.849 6.164 1.00 0.00 H new ATOM 0 HD2 ARG B 38 0.657 3.020 8.634 1.00 0.00 H new ATOM 0 HD3 ARG B 38 -0.970 3.671 8.639 1.00 0.00 H new ATOM 0 HE ARG B 38 -1.034 0.976 7.623 1.00 0.00 H new ATOM 0 HH11 ARG B 38 -0.563 2.881 10.579 1.00 0.00 H new ATOM 0 HH12 ARG B 38 -1.127 1.595 11.651 1.00 0.00 H new ATOM 0 HH21 ARG B 38 -1.755 -0.706 9.022 1.00 0.00 H new ATOM 0 HH22 ARG B 38 -1.804 -0.440 10.768 1.00 0.00 H new ATOM 1210 N ARG B 39 -0.065 0.861 3.791 1.00 0.00 N ATOM 1211 CA ARG B 39 -1.170 0.493 2.927 1.00 0.00 C ATOM 1212 C ARG B 39 -1.205 -1.020 2.747 1.00 0.00 C ATOM 1213 O ARG B 39 -2.267 -1.630 2.849 1.00 0.00 O ATOM 1214 CB ARG B 39 -0.988 1.199 1.581 1.00 0.00 C ATOM 1215 CG ARG B 39 -2.227 1.067 0.691 1.00 0.00 C ATOM 1216 CD ARG B 39 -2.004 1.712 -0.679 1.00 0.00 C ATOM 1217 NE ARG B 39 -1.812 3.165 -0.583 1.00 0.00 N ATOM 1218 CZ ARG B 39 -0.633 3.804 -0.500 1.00 0.00 C ATOM 1219 NH1 ARG B 39 0.523 3.130 -0.412 1.00 0.00 N ATOM 1220 NH2 ARG B 39 -0.612 5.144 -0.496 1.00 0.00 N ATOM 0 H ARG B 39 0.696 1.342 3.311 1.00 0.00 H new ATOM 0 HA ARG B 39 -2.117 0.800 3.370 1.00 0.00 H new ATOM 0 HB2 ARG B 39 -0.775 2.254 1.751 1.00 0.00 H new ATOM 0 HB3 ARG B 39 -0.125 0.779 1.065 1.00 0.00 H new ATOM 0 HG2 ARG B 39 -2.473 0.013 0.562 1.00 0.00 H new ATOM 0 HG3 ARG B 39 -3.080 1.536 1.181 1.00 0.00 H new ATOM 0 HD2 ARG B 39 -1.131 1.262 -1.153 1.00 0.00 H new ATOM 0 HD3 ARG B 39 -2.859 1.502 -1.321 1.00 0.00 H new ATOM 0 HE ARG B 39 -2.652 3.743 -0.579 1.00 0.00 H new ATOM 0 HH11 ARG B 39 0.520 2.110 -0.407 1.00 0.00 H new ATOM 0 HH12 ARG B 39 1.406 3.637 -0.350 1.00 0.00 H new ATOM 0 HH21 ARG B 39 -1.485 5.668 -0.556 1.00 0.00 H new ATOM 0 HH22 ARG B 39 0.277 5.640 -0.433 1.00 0.00 H new ATOM 1234 N ASN B 40 -0.047 -1.619 2.459 1.00 0.00 N ATOM 1235 CA ASN B 40 0.045 -3.036 2.157 1.00 0.00 C ATOM 1236 C ASN B 40 -0.573 -3.860 3.280 1.00 0.00 C ATOM 1237 O ASN B 40 -1.500 -4.631 3.040 1.00 0.00 O ATOM 1238 CB ASN B 40 1.517 -3.402 1.975 1.00 0.00 C ATOM 1239 CG ASN B 40 2.134 -2.607 0.832 1.00 0.00 C ATOM 1240 OD1 ASN B 40 1.422 -1.946 0.080 1.00 0.00 O ATOM 1241 ND2 ASN B 40 3.462 -2.667 0.704 1.00 0.00 N ATOM 0 H ASN B 40 0.848 -1.130 2.430 1.00 0.00 H new ATOM 0 HA ASN B 40 -0.504 -3.253 1.241 1.00 0.00 H new ATOM 0 HB2 ASN B 40 2.062 -3.204 2.898 1.00 0.00 H new ATOM 0 HB3 ASN B 40 1.609 -4.469 1.773 1.00 0.00 H new ATOM 0 HD21 ASN B 40 3.926 -2.150 -0.043 1.00 0.00 H new ATOM 0 HD22 ASN B 40 4.012 -3.230 1.353 1.00 0.00 H new ATOM 1248 N ARG B 41 -0.062 -3.710 4.505 1.00 0.00 N ATOM 1249 CA ARG B 41 -0.550 -4.488 5.628 1.00 0.00 C ATOM 1250 C ARG B 41 -1.955 -4.031 5.998 1.00 0.00 C ATOM 1251 O ARG B 41 -2.854 -4.855 6.145 1.00 0.00 O ATOM 1252 CB ARG B 41 0.398 -4.312 6.812 1.00 0.00 C ATOM 1253 CG ARG B 41 0.415 -2.849 7.250 1.00 0.00 C ATOM 1254 CD ARG B 41 1.366 -2.654 8.431 1.00 0.00 C ATOM 1255 NE ARG B 41 1.367 -1.261 8.876 1.00 0.00 N ATOM 1256 CZ ARG B 41 2.202 -0.796 9.816 1.00 0.00 C ATOM 1257 NH1 ARG B 41 3.089 -1.619 10.392 1.00 0.00 N ATOM 1258 NH2 ARG B 41 2.149 0.492 10.181 1.00 0.00 N ATOM 0 H ARG B 41 0.687 -3.057 4.736 1.00 0.00 H new ATOM 0 HA ARG B 41 -0.589 -5.543 5.357 1.00 0.00 H new ATOM 0 HB2 ARG B 41 0.081 -4.945 7.641 1.00 0.00 H new ATOM 0 HB3 ARG B 41 1.403 -4.630 6.535 1.00 0.00 H new ATOM 0 HG2 ARG B 41 0.726 -2.218 6.417 1.00 0.00 H new ATOM 0 HG3 ARG B 41 -0.591 -2.535 7.530 1.00 0.00 H new ATOM 0 HD2 ARG B 41 1.067 -3.303 9.254 1.00 0.00 H new ATOM 0 HD3 ARG B 41 2.375 -2.949 8.143 1.00 0.00 H new ATOM 0 HE ARG B 41 0.702 -0.614 8.452 1.00 0.00 H new ATOM 0 HH11 ARG B 41 3.129 -2.600 10.115 1.00 0.00 H new ATOM 0 HH12 ARG B 41 3.724 -1.264 11.107 1.00 0.00 H new ATOM 0 HH21 ARG B 41 1.473 1.119 9.744 1.00 0.00 H new ATOM 0 HH22 ARG B 41 2.784 0.846 10.896 1.00 0.00 H new ATOM 1272 N ARG B 42 -2.145 -2.717 6.135 1.00 0.00 N ATOM 1273 CA ARG B 42 -3.452 -2.159 6.422 1.00 0.00 C ATOM 1274 C ARG B 42 -4.424 -2.628 5.348 1.00 0.00 C ATOM 1275 O ARG B 42 -5.605 -2.839 5.615 1.00 0.00 O ATOM 1276 CB ARG B 42 -3.339 -0.635 6.447 1.00 0.00 C ATOM 1277 CG ARG B 42 -4.633 0.031 6.928 1.00 0.00 C ATOM 1278 CD ARG B 42 -4.478 1.551 6.993 1.00 0.00 C ATOM 1279 NE ARG B 42 -4.251 2.127 5.667 1.00 0.00 N ATOM 1280 CZ ARG B 42 -4.085 3.442 5.465 1.00 0.00 C ATOM 1281 NH1 ARG B 42 -4.125 4.289 6.502 1.00 0.00 N ATOM 1282 NH2 ARG B 42 -3.880 3.909 4.226 1.00 0.00 N ATOM 0 H ARG B 42 -1.402 -2.024 6.050 1.00 0.00 H new ATOM 0 HA ARG B 42 -3.821 -2.492 7.392 1.00 0.00 H new ATOM 0 HB2 ARG B 42 -2.517 -0.344 7.101 1.00 0.00 H new ATOM 0 HB3 ARG B 42 -3.095 -0.273 5.448 1.00 0.00 H new ATOM 0 HG2 ARG B 42 -5.450 -0.226 6.254 1.00 0.00 H new ATOM 0 HG3 ARG B 42 -4.899 -0.353 7.913 1.00 0.00 H new ATOM 0 HD2 ARG B 42 -5.374 1.990 7.432 1.00 0.00 H new ATOM 0 HD3 ARG B 42 -3.644 1.805 7.648 1.00 0.00 H new ATOM 0 HE ARG B 42 -4.218 1.501 4.862 1.00 0.00 H new ATOM 0 HH11 ARG B 42 -4.282 3.933 7.445 1.00 0.00 H new ATOM 0 HH12 ARG B 42 -3.999 5.289 6.349 1.00 0.00 H new ATOM 0 HH21 ARG B 42 -3.850 3.264 3.436 1.00 0.00 H new ATOM 0 HH22 ARG B 42 -3.754 4.909 4.072 1.00 0.00 H new ATOM 1296 N ARG B 43 -3.896 -2.820 4.137 1.00 0.00 N ATOM 1297 CA ARG B 43 -4.632 -3.380 3.022 1.00 0.00 C ATOM 1298 C ARG B 43 -5.316 -4.669 3.459 1.00 0.00 C ATOM 1299 O ARG B 43 -6.449 -4.940 3.068 1.00 0.00 O ATOM 1300 CB ARG B 43 -3.641 -3.647 1.888 1.00 0.00 C ATOM 1301 CG ARG B 43 -4.333 -4.047 0.581 1.00 0.00 C ATOM 1302 CD ARG B 43 -3.285 -4.358 -0.491 1.00 0.00 C ATOM 1303 NE ARG B 43 -3.904 -4.664 -1.782 1.00 0.00 N ATOM 1304 CZ ARG B 43 -4.493 -5.832 -2.081 1.00 0.00 C ATOM 1305 NH1 ARG B 43 -4.584 -6.808 -1.167 1.00 0.00 N ATOM 1306 NH2 ARG B 43 -4.992 -6.028 -3.309 1.00 0.00 N ATOM 0 H ARG B 43 -2.930 -2.584 3.909 1.00 0.00 H new ATOM 0 HA ARG B 43 -5.402 -2.689 2.679 1.00 0.00 H new ATOM 0 HB2 ARG B 43 -3.040 -2.753 1.718 1.00 0.00 H new ATOM 0 HB3 ARG B 43 -2.956 -4.439 2.189 1.00 0.00 H new ATOM 0 HG2 ARG B 43 -4.966 -4.919 0.747 1.00 0.00 H new ATOM 0 HG3 ARG B 43 -4.984 -3.241 0.242 1.00 0.00 H new ATOM 0 HD2 ARG B 43 -2.614 -3.506 -0.602 1.00 0.00 H new ATOM 0 HD3 ARG B 43 -2.676 -5.203 -0.170 1.00 0.00 H new ATOM 0 HE ARG B 43 -3.886 -3.942 -2.502 1.00 0.00 H new ATOM 0 HH11 ARG B 43 -4.203 -6.668 -0.231 1.00 0.00 H new ATOM 0 HH12 ARG B 43 -5.034 -7.691 -1.407 1.00 0.00 H new ATOM 0 HH21 ARG B 43 -4.923 -5.291 -4.011 1.00 0.00 H new ATOM 0 HH22 ARG B 43 -5.441 -6.914 -3.542 1.00 0.00 H new ATOM 1320 N ARG B 44 -4.611 -5.468 4.263 1.00 0.00 N ATOM 1321 CA ARG B 44 -5.083 -6.779 4.664 1.00 0.00 C ATOM 1322 C ARG B 44 -6.197 -6.642 5.693 1.00 0.00 C ATOM 1323 O ARG B 44 -7.048 -7.522 5.802 1.00 0.00 O ATOM 1324 CB ARG B 44 -3.921 -7.579 5.259 1.00 0.00 C ATOM 1325 CG ARG B 44 -2.648 -7.572 4.404 1.00 0.00 C ATOM 1326 CD ARG B 44 -2.911 -7.963 2.951 1.00 0.00 C ATOM 1327 NE ARG B 44 -1.654 -8.228 2.250 1.00 0.00 N ATOM 1328 CZ ARG B 44 -1.604 -8.715 1.003 1.00 0.00 C ATOM 1329 NH1 ARG B 44 -2.737 -8.983 0.340 1.00 0.00 N ATOM 1330 NH2 ARG B 44 -0.418 -8.934 0.417 1.00 0.00 N ATOM 0 H ARG B 44 -3.701 -5.218 4.649 1.00 0.00 H new ATOM 0 HA ARG B 44 -5.474 -7.302 3.791 1.00 0.00 H new ATOM 0 HB2 ARG B 44 -3.685 -7.177 6.244 1.00 0.00 H new ATOM 0 HB3 ARG B 44 -4.242 -8.611 5.404 1.00 0.00 H new ATOM 0 HG2 ARG B 44 -2.201 -6.578 4.433 1.00 0.00 H new ATOM 0 HG3 ARG B 44 -1.922 -8.261 4.835 1.00 0.00 H new ATOM 0 HD2 ARG B 44 -3.546 -8.849 2.917 1.00 0.00 H new ATOM 0 HD3 ARG B 44 -3.453 -7.163 2.446 1.00 0.00 H new ATOM 0 HE ARG B 44 -0.777 -8.033 2.732 1.00 0.00 H new ATOM 0 HH11 ARG B 44 -3.640 -8.816 0.785 1.00 0.00 H new ATOM 0 HH12 ARG B 44 -2.697 -9.354 -0.609 1.00 0.00 H new ATOM 0 HH21 ARG B 44 0.445 -8.730 0.921 1.00 0.00 H new ATOM 0 HH22 ARG B 44 -0.379 -9.305 -0.532 1.00 0.00 H new ATOM 1344 N TRP B 45 -6.196 -5.544 6.452 1.00 0.00 N ATOM 1345 CA TRP B 45 -7.189 -5.337 7.488 1.00 0.00 C ATOM 1346 C TRP B 45 -8.539 -5.052 6.842 1.00 0.00 C ATOM 1347 O TRP B 45 -9.553 -5.626 7.234 1.00 0.00 O ATOM 1348 CB TRP B 45 -6.753 -4.166 8.365 1.00 0.00 C ATOM 1349 CG TRP B 45 -7.420 -4.068 9.703 1.00 0.00 C ATOM 1350 CD1 TRP B 45 -6.853 -4.429 10.874 1.00 0.00 C ATOM 1351 CD2 TRP B 45 -8.746 -3.562 10.050 1.00 0.00 C ATOM 1352 NE1 TRP B 45 -7.722 -4.185 11.917 1.00 0.00 N ATOM 1353 CE2 TRP B 45 -8.904 -3.639 11.460 1.00 0.00 C ATOM 1354 CE3 TRP B 45 -9.830 -3.043 9.322 1.00 0.00 C ATOM 1355 CZ2 TRP B 45 -10.067 -3.216 12.111 1.00 0.00 C ATOM 1356 CZ3 TRP B 45 -10.999 -2.611 9.964 1.00 0.00 C ATOM 1357 CH2 TRP B 45 -11.119 -2.691 11.356 1.00 0.00 C ATOM 0 H TRP B 45 -5.516 -4.789 6.362 1.00 0.00 H new ATOM 0 HA TRP B 45 -7.282 -6.229 8.108 1.00 0.00 H new ATOM 0 HB2 TRP B 45 -5.676 -4.235 8.521 1.00 0.00 H new ATOM 0 HB3 TRP B 45 -6.937 -3.240 7.820 1.00 0.00 H new ATOM 0 HD1 TRP B 45 -5.863 -4.848 10.979 1.00 0.00 H new ATOM 0 HE1 TRP B 45 -7.518 -4.382 12.897 1.00 0.00 H new ATOM 0 HE3 TRP B 45 -9.761 -2.976 8.246 1.00 0.00 H new ATOM 0 HZ2 TRP B 45 -10.151 -3.294 13.185 1.00 0.00 H new ATOM 0 HZ3 TRP B 45 -11.815 -2.213 9.379 1.00 0.00 H new ATOM 0 HH2 TRP B 45 -12.020 -2.349 11.844 1.00 0.00 H new ATOM 1368 N ARG B 46 -8.543 -4.166 5.843 1.00 0.00 N ATOM 1369 CA ARG B 46 -9.753 -3.790 5.138 1.00 0.00 C ATOM 1370 C ARG B 46 -10.395 -5.046 4.556 1.00 0.00 C ATOM 1371 O ARG B 46 -11.531 -5.371 4.893 1.00 0.00 O ATOM 1372 CB ARG B 46 -9.379 -2.768 4.058 1.00 0.00 C ATOM 1373 CG ARG B 46 -10.550 -1.915 3.554 1.00 0.00 C ATOM 1374 CD ARG B 46 -11.686 -2.703 2.902 1.00 0.00 C ATOM 1375 NE ARG B 46 -11.187 -3.644 1.897 1.00 0.00 N ATOM 1376 CZ ARG B 46 -11.976 -4.528 1.269 1.00 0.00 C ATOM 1377 NH1 ARG B 46 -13.284 -4.582 1.552 1.00 0.00 N ATOM 1378 NH2 ARG B 46 -11.454 -5.358 0.355 1.00 0.00 N ATOM 0 H ARG B 46 -7.704 -3.694 5.506 1.00 0.00 H new ATOM 0 HA ARG B 46 -10.483 -3.329 5.803 1.00 0.00 H new ATOM 0 HB2 ARG B 46 -8.608 -2.106 4.454 1.00 0.00 H new ATOM 0 HB3 ARG B 46 -8.941 -3.297 3.212 1.00 0.00 H new ATOM 0 HG2 ARG B 46 -10.955 -1.348 4.392 1.00 0.00 H new ATOM 0 HG3 ARG B 46 -10.169 -1.191 2.834 1.00 0.00 H new ATOM 0 HD2 ARG B 46 -12.237 -3.248 3.668 1.00 0.00 H new ATOM 0 HD3 ARG B 46 -12.388 -2.011 2.436 1.00 0.00 H new ATOM 0 HE ARG B 46 -10.194 -3.626 1.664 1.00 0.00 H new ATOM 0 HH11 ARG B 46 -13.682 -3.950 2.247 1.00 0.00 H new ATOM 0 HH12 ARG B 46 -13.882 -5.255 1.073 1.00 0.00 H new ATOM 0 HH21 ARG B 46 -10.458 -5.317 0.138 1.00 0.00 H new ATOM 0 HH22 ARG B 46 -12.053 -6.031 -0.124 1.00 0.00 H new ATOM 1392 N GLU B 47 -9.667 -5.770 3.701 1.00 0.00 N ATOM 1393 CA GLU B 47 -10.172 -7.000 3.124 1.00 0.00 C ATOM 1394 C GLU B 47 -10.216 -8.066 4.211 1.00 0.00 C ATOM 1395 O GLU B 47 -11.073 -8.946 4.188 1.00 0.00 O ATOM 1396 CB GLU B 47 -9.257 -7.420 1.972 1.00 0.00 C ATOM 1397 CG GLU B 47 -9.790 -8.644 1.225 1.00 0.00 C ATOM 1398 CD GLU B 47 -8.892 -8.980 0.043 1.00 0.00 C ATOM 1399 OE1 GLU B 47 -9.360 -8.964 -1.093 1.00 0.00 O ATOM 1400 OE2 GLU B 47 -7.598 -9.283 0.350 1.00 0.00 O ATOM 0 H GLU B 47 -8.726 -5.518 3.398 1.00 0.00 H new ATOM 0 HA GLU B 47 -11.179 -6.862 2.730 1.00 0.00 H new ATOM 0 HB2 GLU B 47 -9.150 -6.589 1.274 1.00 0.00 H new ATOM 0 HB3 GLU B 47 -8.263 -7.639 2.362 1.00 0.00 H new ATOM 0 HG2 GLU B 47 -9.843 -9.496 1.903 1.00 0.00 H new ATOM 0 HG3 GLU B 47 -10.804 -8.451 0.875 1.00 0.00 H new ATOM 1408 N ARG B 48 -9.292 -7.970 5.169 1.00 0.00 N ATOM 1409 CA ARG B 48 -9.223 -8.891 6.285 1.00 0.00 C ATOM 1410 C ARG B 48 -10.574 -8.931 6.987 1.00 0.00 C ATOM 1411 O ARG B 48 -11.311 -9.907 6.865 1.00 0.00 O ATOM 1412 CB ARG B 48 -8.117 -8.416 7.230 1.00 0.00 C ATOM 1413 CG ARG B 48 -8.037 -9.169 8.561 1.00 0.00 C ATOM 1414 CD ARG B 48 -7.912 -10.680 8.376 1.00 0.00 C ATOM 1415 NE ARG B 48 -7.501 -11.314 9.628 1.00 0.00 N ATOM 1416 CZ ARG B 48 -7.421 -12.643 9.781 1.00 0.00 C ATOM 1417 NH1 ARG B 48 -7.726 -13.456 8.761 1.00 0.00 N ATOM 1418 NH2 ARG B 48 -7.036 -13.159 10.956 1.00 0.00 N ATOM 0 H ARG B 48 -8.573 -7.247 5.185 1.00 0.00 H new ATOM 0 HA ARG B 48 -8.990 -9.901 5.947 1.00 0.00 H new ATOM 0 HB2 ARG B 48 -7.159 -8.508 6.719 1.00 0.00 H new ATOM 0 HB3 ARG B 48 -8.267 -7.356 7.437 1.00 0.00 H new ATOM 0 HG2 ARG B 48 -7.181 -8.805 9.129 1.00 0.00 H new ATOM 0 HG3 ARG B 48 -8.927 -8.952 9.151 1.00 0.00 H new ATOM 0 HD2 ARG B 48 -8.866 -11.093 8.048 1.00 0.00 H new ATOM 0 HD3 ARG B 48 -7.184 -10.898 7.594 1.00 0.00 H new ATOM 0 HE ARG B 48 -7.264 -10.718 10.421 1.00 0.00 H new ATOM 0 HH11 ARG B 48 -8.020 -13.064 7.866 1.00 0.00 H new ATOM 0 HH12 ARG B 48 -7.665 -14.467 8.879 1.00 0.00 H new ATOM 0 HH21 ARG B 48 -6.804 -12.540 11.733 1.00 0.00 H new ATOM 0 HH22 ARG B 48 -6.975 -14.170 11.073 1.00 0.00 H new ATOM 1432 N GLN B 49 -10.894 -7.868 7.729 1.00 0.00 N ATOM 1433 CA GLN B 49 -12.156 -7.776 8.436 1.00 0.00 C ATOM 1434 C GLN B 49 -13.296 -7.796 7.427 1.00 0.00 C ATOM 1435 O GLN B 49 -14.419 -8.163 7.763 1.00 0.00 O ATOM 1436 CB GLN B 49 -12.197 -6.479 9.251 1.00 0.00 C ATOM 1437 CG GLN B 49 -11.106 -6.398 10.325 1.00 0.00 C ATOM 1438 CD GLN B 49 -11.270 -7.471 11.392 1.00 0.00 C ATOM 1439 OE1 GLN B 49 -10.440 -8.371 11.503 1.00 0.00 O ATOM 1440 NE2 GLN B 49 -12.342 -7.371 12.181 1.00 0.00 N ATOM 0 H GLN B 49 -10.286 -7.058 7.851 1.00 0.00 H new ATOM 0 HA GLN B 49 -12.261 -8.622 9.116 1.00 0.00 H new ATOM 0 HB2 GLN B 49 -12.094 -5.631 8.575 1.00 0.00 H new ATOM 0 HB3 GLN B 49 -13.173 -6.389 9.728 1.00 0.00 H new ATOM 0 HG2 GLN B 49 -10.128 -6.501 9.855 1.00 0.00 H new ATOM 0 HG3 GLN B 49 -11.132 -5.414 10.794 1.00 0.00 H new ATOM 0 HE21 GLN B 49 -13.003 -6.605 12.049 1.00 0.00 H new ATOM 0 HE22 GLN B 49 -12.501 -8.060 12.916 1.00 0.00 H new ATOM 1449 N ARG B 50 -12.999 -7.415 6.182 1.00 0.00 N ATOM 1450 CA ARG B 50 -13.982 -7.404 5.117 1.00 0.00 C ATOM 1451 C ARG B 50 -14.543 -8.811 4.950 1.00 0.00 C ATOM 1452 O ARG B 50 -15.746 -9.023 5.087 1.00 0.00 O ATOM 1453 CB ARG B 50 -13.296 -6.924 3.837 1.00 0.00 C ATOM 1454 CG ARG B 50 -14.257 -6.403 2.763 1.00 0.00 C ATOM 1455 CD ARG B 50 -15.250 -7.454 2.269 1.00 0.00 C ATOM 1456 NE ARG B 50 -15.841 -7.043 0.995 1.00 0.00 N ATOM 1457 CZ ARG B 50 -16.709 -7.805 0.317 1.00 0.00 C ATOM 1458 NH1 ARG B 50 -17.073 -9.000 0.801 1.00 0.00 N ATOM 1459 NH2 ARG B 50 -17.213 -7.372 -0.847 1.00 0.00 N ATOM 0 H ARG B 50 -12.070 -7.108 5.893 1.00 0.00 H new ATOM 0 HA ARG B 50 -14.808 -6.732 5.348 1.00 0.00 H new ATOM 0 HB2 ARG B 50 -12.591 -6.133 4.092 1.00 0.00 H new ATOM 0 HB3 ARG B 50 -12.715 -7.747 3.420 1.00 0.00 H new ATOM 0 HG2 ARG B 50 -14.810 -5.553 3.163 1.00 0.00 H new ATOM 0 HG3 ARG B 50 -13.677 -6.036 1.916 1.00 0.00 H new ATOM 0 HD2 ARG B 50 -14.745 -8.412 2.150 1.00 0.00 H new ATOM 0 HD3 ARG B 50 -16.035 -7.598 3.011 1.00 0.00 H new ATOM 0 HE ARG B 50 -15.581 -6.137 0.606 1.00 0.00 H new ATOM 0 HH11 ARG B 50 -16.689 -9.330 1.686 1.00 0.00 H new ATOM 0 HH12 ARG B 50 -17.734 -9.580 0.284 1.00 0.00 H new ATOM 0 HH21 ARG B 50 -16.935 -6.463 -1.216 1.00 0.00 H new ATOM 0 HH22 ARG B 50 -17.874 -7.952 -1.364 1.00 0.00 H new ATOM 1473 N ALA B 51 -13.662 -9.773 4.668 1.00 0.00 N ATOM 1474 CA ALA B 51 -14.056 -11.153 4.464 1.00 0.00 C ATOM 1475 C ALA B 51 -14.845 -11.652 5.667 1.00 0.00 C ATOM 1476 O ALA B 51 -15.961 -12.144 5.515 1.00 0.00 O ATOM 1477 CB ALA B 51 -12.801 -12.001 4.269 1.00 0.00 C ATOM 0 H ALA B 51 -12.659 -9.610 4.577 1.00 0.00 H new ATOM 0 HA ALA B 51 -14.689 -11.229 3.580 1.00 0.00 H new ATOM 0 HB1 ALA B 51 -13.086 -13.042 4.115 1.00 0.00 H new ATOM 0 HB2 ALA B 51 -12.251 -11.642 3.399 1.00 0.00 H new ATOM 0 HB3 ALA B 51 -12.169 -11.925 5.154 1.00 0.00 H new ATOM 1483 N ALA B 52 -14.265 -11.527 6.863 1.00 0.00 N ATOM 1484 CA ALA B 52 -14.908 -11.985 8.078 1.00 0.00 C ATOM 1485 C ALA B 52 -16.270 -11.320 8.219 1.00 0.00 C ATOM 1486 O ALA B 52 -17.275 -12.001 8.415 1.00 0.00 O ATOM 1487 CB ALA B 52 -14.025 -11.636 9.273 1.00 0.00 C ATOM 0 H ALA B 52 -13.346 -11.109 7.007 1.00 0.00 H new ATOM 0 HA ALA B 52 -15.048 -13.065 8.037 1.00 0.00 H new ATOM 0 HB1 ALA B 52 -14.503 -11.978 10.191 1.00 0.00 H new ATOM 0 HB2 ALA B 52 -13.057 -12.124 9.165 1.00 0.00 H new ATOM 0 HB3 ALA B 52 -13.884 -10.556 9.318 1.00 0.00 H new ATOM 1493 N ALA B 53 -16.301 -9.989 8.119 1.00 0.00 N ATOM 1494 CA ALA B 53 -17.534 -9.236 8.241 1.00 0.00 C ATOM 1495 C ALA B 53 -18.551 -9.755 7.236 1.00 0.00 C ATOM 1496 O ALA B 53 -19.666 -10.114 7.608 1.00 0.00 O ATOM 1497 CB ALA B 53 -17.244 -7.759 7.986 1.00 0.00 C ATOM 0 H ALA B 53 -15.475 -9.414 7.952 1.00 0.00 H new ATOM 0 HA ALA B 53 -17.943 -9.354 9.244 1.00 0.00 H new ATOM 0 HB1 ALA B 53 -18.167 -7.186 8.076 1.00 0.00 H new ATOM 0 HB2 ALA B 53 -16.520 -7.399 8.717 1.00 0.00 H new ATOM 0 HB3 ALA B 53 -16.837 -7.636 6.982 1.00 0.00 H new ATOM 1503 N ALA B 54 -18.163 -9.800 5.959 1.00 0.00 N ATOM 1504 CA ALA B 54 -19.033 -10.291 4.909 1.00 0.00 C ATOM 1505 C ALA B 54 -19.499 -11.698 5.253 1.00 0.00 C ATOM 1506 O ALA B 54 -20.691 -11.992 5.192 1.00 0.00 O ATOM 1507 CB ALA B 54 -18.270 -10.293 3.588 1.00 0.00 C ATOM 0 H ALA B 54 -17.244 -9.498 5.635 1.00 0.00 H new ATOM 0 HA ALA B 54 -19.906 -9.645 4.816 1.00 0.00 H new ATOM 0 HB1 ALA B 54 -18.919 -10.661 2.794 1.00 0.00 H new ATOM 0 HB2 ALA B 54 -17.948 -9.279 3.352 1.00 0.00 H new ATOM 0 HB3 ALA B 54 -17.397 -10.940 3.673 1.00 0.00 H new ATOM 1513 N ARG B 55 -18.554 -12.567 5.623 1.00 0.00 N ATOM 1514 CA ARG B 55 -18.867 -13.934 5.989 1.00 0.00 C ATOM 1515 C ARG B 55 -19.891 -13.924 7.117 1.00 0.00 C ATOM 1516 O ARG B 55 -19.918 -12.974 7.896 1.00 0.00 O ATOM 1517 CB ARG B 55 -17.575 -14.634 6.418 1.00 0.00 C ATOM 1518 CG ARG B 55 -17.787 -16.125 6.696 1.00 0.00 C ATOM 1519 CD ARG B 55 -16.459 -16.799 7.043 1.00 0.00 C ATOM 1520 NE ARG B 55 -16.658 -18.214 7.353 1.00 0.00 N ATOM 1521 CZ ARG B 55 -15.671 -19.007 7.792 1.00 0.00 C ATOM 1522 NH1 ARG B 55 -14.438 -18.511 7.963 1.00 0.00 N ATOM 1523 NH2 ARG B 55 -15.917 -20.297 8.059 1.00 0.00 N ATOM 1524 OXT ARG B 55 -20.733 -14.996 7.165 1.00 0.00 O ATOM 0 H ARG B 55 -17.562 -12.337 5.674 1.00 0.00 H new ATOM 0 HA ARG B 55 -19.293 -14.475 5.145 1.00 0.00 H new ATOM 0 HB2 ARG B 55 -16.824 -14.515 5.637 1.00 0.00 H new ATOM 0 HB3 ARG B 55 -17.183 -14.152 7.314 1.00 0.00 H new ATOM 0 HG2 ARG B 55 -18.491 -16.251 7.518 1.00 0.00 H new ATOM 0 HG3 ARG B 55 -18.228 -16.605 5.822 1.00 0.00 H new ATOM 0 HD2 ARG B 55 -15.767 -16.700 6.207 1.00 0.00 H new ATOM 0 HD3 ARG B 55 -16.003 -16.296 7.896 1.00 0.00 H new ATOM 0 HE ARG B 55 -17.588 -18.615 7.230 1.00 0.00 H new ATOM 0 HH11 ARG B 55 -14.250 -17.529 7.759 1.00 0.00 H new ATOM 0 HH12 ARG B 55 -13.687 -19.115 8.297 1.00 0.00 H new ATOM 0 HH21 ARG B 55 -16.855 -20.675 7.928 1.00 0.00 H new ATOM 0 HH22 ARG B 55 -15.166 -20.901 8.393 1.00 0.00 H new