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= 0.00356 USER MOD Single : B 36 GLN :FLIP amide:sc= -0.541 F(o=-3.5!,f=-0.54) USER MOD Single : B 40 ASN : amide:sc= -2.37! C(o=-2.4!,f=-2.7!) USER MOD Single : B 49 GLN : amide:sc= -0.0511 K(o=-0.051,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 1106 N ASP B 33 7.870 3.241 8.394 1.00 0.00 N ATOM 1107 CA ASP B 33 6.800 2.766 7.503 1.00 0.00 C ATOM 1108 C ASP B 33 6.648 3.695 6.307 1.00 0.00 C ATOM 1109 O ASP B 33 6.411 4.889 6.476 1.00 0.00 O ATOM 1110 CB ASP B 33 5.478 2.709 8.266 1.00 0.00 C ATOM 1111 CG ASP B 33 5.556 1.733 9.432 1.00 0.00 C ATOM 1112 OD1 ASP B 33 4.992 0.645 9.342 1.00 0.00 O ATOM 1113 OD2 ASP B 33 6.258 2.159 10.521 1.00 0.00 O ATOM 0 HA ASP B 33 7.065 1.770 7.148 1.00 0.00 H new ATOM 0 HB2 ASP B 33 5.226 3.703 8.636 1.00 0.00 H new ATOM 0 HB3 ASP B 33 4.678 2.408 7.590 1.00 0.00 H new ATOM 1121 N THR B 34 6.777 3.135 5.100 1.00 0.00 N ATOM 1122 CA THR B 34 6.632 3.882 3.865 1.00 0.00 C ATOM 1123 C THR B 34 5.152 3.972 3.519 1.00 0.00 C ATOM 1124 O THR B 34 4.319 3.371 4.194 1.00 0.00 O ATOM 1125 CB THR B 34 7.395 3.177 2.739 1.00 0.00 C ATOM 1126 OG1 THR B 34 6.908 1.860 2.610 1.00 0.00 O ATOM 1127 CG2 THR B 34 8.895 3.121 3.029 1.00 0.00 C ATOM 0 H THR B 34 6.986 2.146 4.961 1.00 0.00 H new ATOM 0 HA THR B 34 7.041 4.885 3.986 1.00 0.00 H new ATOM 0 HB THR B 34 7.243 3.741 1.819 1.00 0.00 H new ATOM 0 HG1 THR B 34 7.390 1.402 1.890 1.00 0.00 H new ATOM 0 HG21 THR B 34 9.405 2.614 2.210 1.00 0.00 H new ATOM 0 HG22 THR B 34 9.285 4.134 3.128 1.00 0.00 H new ATOM 0 HG23 THR B 34 9.066 2.574 3.956 1.00 0.00 H new ATOM 1135 N ARG B 35 4.825 4.722 2.464 1.00 0.00 N ATOM 1136 CA ARG B 35 3.459 4.816 1.989 1.00 0.00 C ATOM 1137 C ARG B 35 2.984 3.424 1.594 1.00 0.00 C ATOM 1138 O ARG B 35 1.793 3.127 1.664 1.00 0.00 O ATOM 1139 CB ARG B 35 3.381 5.750 0.776 1.00 0.00 C ATOM 1140 CG ARG B 35 4.078 7.108 0.937 1.00 0.00 C ATOM 1141 CD ARG B 35 3.582 7.926 2.132 1.00 0.00 C ATOM 1142 NE ARG B 35 2.127 8.104 2.112 1.00 0.00 N ATOM 1143 CZ ARG B 35 1.475 8.943 1.293 1.00 0.00 C ATOM 1144 NH1 ARG B 35 2.143 9.690 0.403 1.00 0.00 N ATOM 1145 NH2 ARG B 35 0.140 9.038 1.368 1.00 0.00 N ATOM 0 H ARG B 35 5.496 5.271 1.927 1.00 0.00 H new ATOM 0 HA ARG B 35 2.826 5.220 2.779 1.00 0.00 H new ATOM 0 HB2 ARG B 35 3.816 5.238 -0.082 1.00 0.00 H new ATOM 0 HB3 ARG B 35 2.331 5.926 0.543 1.00 0.00 H new ATOM 0 HG2 ARG B 35 5.150 6.944 1.042 1.00 0.00 H new ATOM 0 HG3 ARG B 35 3.933 7.689 0.027 1.00 0.00 H new ATOM 0 HD2 ARG B 35 3.873 7.429 3.057 1.00 0.00 H new ATOM 0 HD3 ARG B 35 4.066 8.902 2.129 1.00 0.00 H new ATOM 0 HE ARG B 35 1.572 7.552 2.766 1.00 0.00 H new ATOM 0 HH11 ARG B 35 3.159 9.624 0.343 1.00 0.00 H new ATOM 0 HH12 ARG B 35 1.635 10.324 -0.214 1.00 0.00 H new ATOM 0 HH21 ARG B 35 -0.374 8.474 2.045 1.00 0.00 H new ATOM 0 HH22 ARG B 35 -0.362 9.674 0.748 1.00 0.00 H new ATOM 1159 N GLN B 36 3.924 2.578 1.166 1.00 0.00 N ATOM 1160 CA GLN B 36 3.610 1.257 0.658 1.00 0.00 C ATOM 1161 C GLN B 36 3.165 0.353 1.798 1.00 0.00 C ATOM 1162 O GLN B 36 2.176 -0.365 1.667 1.00 0.00 O ATOM 1163 CB GLN B 36 4.843 0.651 -0.019 1.00 0.00 C ATOM 1164 CG GLN B 36 5.546 1.599 -0.994 1.00 0.00 C ATOM 1165 CD GLN B 36 4.576 2.272 -1.954 1.00 0.00 C ATOM 1166 OE1 GLN B 36 4.099 3.460 -1.575 1.00 0.00 O flip ATOM 1167 NE2 GLN B 36 4.275 1.735 -3.018 1.00 0.00 N flip ATOM 0 H GLN B 36 4.920 2.797 1.165 1.00 0.00 H new ATOM 0 HA GLN B 36 2.803 1.344 -0.070 1.00 0.00 H new ATOM 0 HB2 GLN B 36 5.553 0.344 0.749 1.00 0.00 H new ATOM 0 HB3 GLN B 36 4.545 -0.250 -0.555 1.00 0.00 H new ATOM 0 HG2 GLN B 36 6.083 2.362 -0.430 1.00 0.00 H new ATOM 0 HG3 GLN B 36 6.289 1.042 -1.565 1.00 0.00 H new ATOM 0 HE21 GLN B 36 4.668 0.825 -3.259 1.00 0.00 H new ATOM 0 HE22 GLN B 36 3.632 2.199 -3.659 1.00 0.00 H new ATOM 1176 N ALA B 37 3.917 0.375 2.903 1.00 0.00 N ATOM 1177 CA ALA B 37 3.686 -0.497 4.040 1.00 0.00 C ATOM 1178 C ALA B 37 2.232 -0.407 4.482 1.00 0.00 C ATOM 1179 O ALA B 37 1.547 -1.422 4.575 1.00 0.00 O ATOM 1180 CB ALA B 37 4.610 -0.080 5.181 1.00 0.00 C ATOM 0 H ALA B 37 4.708 1.007 3.026 1.00 0.00 H new ATOM 0 HA ALA B 37 3.897 -1.529 3.759 1.00 0.00 H new ATOM 0 HB1 ALA B 37 4.443 -0.730 6.040 1.00 0.00 H new ATOM 0 HB2 ALA B 37 5.648 -0.164 4.858 1.00 0.00 H new ATOM 0 HB3 ALA B 37 4.400 0.952 5.461 1.00 0.00 H new ATOM 1186 N ARG B 38 1.759 0.813 4.744 1.00 0.00 N ATOM 1187 CA ARG B 38 0.381 1.024 5.138 1.00 0.00 C ATOM 1188 C ARG B 38 -0.535 0.449 4.063 1.00 0.00 C ATOM 1189 O ARG B 38 -1.551 -0.168 4.374 1.00 0.00 O ATOM 1190 CB ARG B 38 0.145 2.526 5.318 1.00 0.00 C ATOM 1191 CG ARG B 38 -1.230 2.818 5.932 1.00 0.00 C ATOM 1192 CD ARG B 38 -1.465 4.323 6.083 1.00 0.00 C ATOM 1193 NE ARG B 38 -0.510 4.939 7.009 1.00 0.00 N ATOM 1194 CZ ARG B 38 -0.581 4.846 8.346 1.00 0.00 C ATOM 1195 NH1 ARG B 38 -1.552 4.134 8.934 1.00 0.00 N ATOM 1196 NH2 ARG B 38 0.331 5.473 9.101 1.00 0.00 N ATOM 0 H ARG B 38 2.317 1.665 4.688 1.00 0.00 H new ATOM 0 HA ARG B 38 0.166 0.521 6.081 1.00 0.00 H new ATOM 0 HB2 ARG B 38 0.924 2.942 5.957 1.00 0.00 H new ATOM 0 HB3 ARG B 38 0.225 3.025 4.352 1.00 0.00 H new ATOM 0 HG2 ARG B 38 -2.010 2.388 5.304 1.00 0.00 H new ATOM 0 HG3 ARG B 38 -1.305 2.337 6.907 1.00 0.00 H new ATOM 0 HD2 ARG B 38 -1.384 4.802 5.107 1.00 0.00 H new ATOM 0 HD3 ARG B 38 -2.480 4.497 6.440 1.00 0.00 H new ATOM 0 HE ARG B 38 0.261 5.475 6.610 1.00 0.00 H new ATOM 0 HH11 ARG B 38 -2.249 3.654 8.364 1.00 0.00 H new ATOM 0 HH12 ARG B 38 -1.594 4.072 9.951 1.00 0.00 H new ATOM 0 HH21 ARG B 38 1.073 6.016 8.659 1.00 0.00 H new ATOM 0 HH22 ARG B 38 0.284 5.407 10.118 1.00 0.00 H new ATOM 1210 N ARG B 39 -0.171 0.659 2.796 1.00 0.00 N ATOM 1211 CA ARG B 39 -0.978 0.221 1.675 1.00 0.00 C ATOM 1212 C ARG B 39 -1.152 -1.291 1.735 1.00 0.00 C ATOM 1213 O ARG B 39 -2.254 -1.802 1.547 1.00 0.00 O ATOM 1214 CB ARG B 39 -0.279 0.639 0.380 1.00 0.00 C ATOM 1215 CG ARG B 39 -1.066 0.323 -0.900 1.00 0.00 C ATOM 1216 CD ARG B 39 -2.407 1.056 -1.004 1.00 0.00 C ATOM 1217 NE ARG B 39 -2.881 1.064 -2.388 1.00 0.00 N ATOM 1218 CZ ARG B 39 -4.081 1.540 -2.746 1.00 0.00 C ATOM 1219 NH1 ARG B 39 -4.908 2.045 -1.820 1.00 0.00 N ATOM 1220 NH2 ARG B 39 -4.454 1.511 -4.033 1.00 0.00 N ATOM 0 H ARG B 39 0.690 1.136 2.528 1.00 0.00 H new ATOM 0 HA ARG B 39 -1.966 0.679 1.712 1.00 0.00 H new ATOM 0 HB2 ARG B 39 -0.085 1.711 0.417 1.00 0.00 H new ATOM 0 HB3 ARG B 39 0.689 0.141 0.328 1.00 0.00 H new ATOM 0 HG2 ARG B 39 -0.454 0.582 -1.764 1.00 0.00 H new ATOM 0 HG3 ARG B 39 -1.246 -0.751 -0.948 1.00 0.00 H new ATOM 0 HD2 ARG B 39 -3.144 0.571 -0.364 1.00 0.00 H new ATOM 0 HD3 ARG B 39 -2.298 2.079 -0.645 1.00 0.00 H new ATOM 0 HE ARG B 39 -2.270 0.690 -3.114 1.00 0.00 H new ATOM 0 HH11 ARG B 39 -4.624 2.067 -0.841 1.00 0.00 H new ATOM 0 HH12 ARG B 39 -5.821 2.407 -2.095 1.00 0.00 H new ATOM 0 HH21 ARG B 39 -3.825 1.127 -4.738 1.00 0.00 H new ATOM 0 HH22 ARG B 39 -5.367 1.873 -4.308 1.00 0.00 H new ATOM 1234 N ASN B 40 -0.061 -2.011 2.002 1.00 0.00 N ATOM 1235 CA ASN B 40 -0.109 -3.456 2.102 1.00 0.00 C ATOM 1236 C ASN B 40 -0.854 -3.849 3.372 1.00 0.00 C ATOM 1237 O ASN B 40 -1.673 -4.766 3.359 1.00 0.00 O ATOM 1238 CB ASN B 40 1.316 -4.004 2.133 1.00 0.00 C ATOM 1239 CG ASN B 40 2.075 -3.652 0.859 1.00 0.00 C ATOM 1240 OD1 ASN B 40 2.222 -4.491 -0.027 1.00 0.00 O ATOM 1241 ND2 ASN B 40 2.571 -2.414 0.773 1.00 0.00 N ATOM 0 H ASN B 40 0.864 -1.609 2.152 1.00 0.00 H new ATOM 0 HA ASN B 40 -0.632 -3.873 1.242 1.00 0.00 H new ATOM 0 HB2 ASN B 40 1.844 -3.600 2.996 1.00 0.00 H new ATOM 0 HB3 ASN B 40 1.288 -5.087 2.255 1.00 0.00 H new ATOM 0 HD21 ASN B 40 3.097 -2.132 -0.054 1.00 0.00 H new ATOM 0 HD22 ASN B 40 2.423 -1.751 1.534 1.00 0.00 H new ATOM 1248 N ARG B 41 -0.569 -3.143 4.470 1.00 0.00 N ATOM 1249 CA ARG B 41 -1.212 -3.406 5.742 1.00 0.00 C ATOM 1250 C ARG B 41 -2.723 -3.332 5.574 1.00 0.00 C ATOM 1251 O ARG B 41 -3.448 -4.119 6.178 1.00 0.00 O ATOM 1252 CB ARG B 41 -0.753 -2.374 6.776 1.00 0.00 C ATOM 1253 CG ARG B 41 0.739 -2.512 7.096 1.00 0.00 C ATOM 1254 CD ARG B 41 1.171 -1.501 8.158 1.00 0.00 C ATOM 1255 NE ARG B 41 0.539 -1.772 9.451 1.00 0.00 N ATOM 1256 CZ ARG B 41 0.742 -1.006 10.532 1.00 0.00 C ATOM 1257 NH1 ARG B 41 1.544 0.065 10.454 1.00 0.00 N ATOM 1258 NH2 ARG B 41 0.142 -1.312 11.691 1.00 0.00 N ATOM 0 H ARG B 41 0.109 -2.381 4.494 1.00 0.00 H new ATOM 0 HA ARG B 41 -0.937 -4.403 6.087 1.00 0.00 H new ATOM 0 HB2 ARG B 41 -0.953 -1.370 6.401 1.00 0.00 H new ATOM 0 HB3 ARG B 41 -1.333 -2.494 7.691 1.00 0.00 H new ATOM 0 HG2 ARG B 41 0.947 -3.523 7.446 1.00 0.00 H new ATOM 0 HG3 ARG B 41 1.324 -2.363 6.188 1.00 0.00 H new ATOM 0 HD2 ARG B 41 2.255 -1.530 8.269 1.00 0.00 H new ATOM 0 HD3 ARG B 41 0.911 -0.495 7.830 1.00 0.00 H new ATOM 0 HE ARG B 41 -0.082 -2.577 9.532 1.00 0.00 H new ATOM 0 HH11 ARG B 41 2.000 0.297 9.572 1.00 0.00 H new ATOM 0 HH12 ARG B 41 1.698 0.648 11.277 1.00 0.00 H new ATOM 0 HH21 ARG B 41 -0.468 -2.127 11.750 1.00 0.00 H new ATOM 0 HH22 ARG B 41 0.296 -0.730 12.514 1.00 0.00 H new ATOM 1272 N ARG B 42 -3.204 -2.392 4.757 1.00 0.00 N ATOM 1273 CA ARG B 42 -4.634 -2.221 4.594 1.00 0.00 C ATOM 1274 C ARG B 42 -5.230 -3.491 4.008 1.00 0.00 C ATOM 1275 O ARG B 42 -6.285 -3.931 4.458 1.00 0.00 O ATOM 1276 CB ARG B 42 -4.928 -1.035 3.674 1.00 0.00 C ATOM 1277 CG ARG B 42 -4.424 0.283 4.272 1.00 0.00 C ATOM 1278 CD ARG B 42 -4.822 1.464 3.384 1.00 0.00 C ATOM 1279 NE ARG B 42 -4.373 2.736 3.959 1.00 0.00 N ATOM 1280 CZ ARG B 42 -4.971 3.353 4.991 1.00 0.00 C ATOM 1281 NH1 ARG B 42 -6.044 2.814 5.587 1.00 0.00 N ATOM 1282 NH2 ARG B 42 -4.490 4.523 5.433 1.00 0.00 N ATOM 0 H ARG B 42 -2.629 -1.752 4.210 1.00 0.00 H new ATOM 0 HA ARG B 42 -5.082 -2.023 5.568 1.00 0.00 H new ATOM 0 HB2 ARG B 42 -4.456 -1.200 2.705 1.00 0.00 H new ATOM 0 HB3 ARG B 42 -6.002 -0.968 3.498 1.00 0.00 H new ATOM 0 HG2 ARG B 42 -4.838 0.417 5.272 1.00 0.00 H new ATOM 0 HG3 ARG B 42 -3.340 0.250 4.378 1.00 0.00 H new ATOM 0 HD2 ARG B 42 -4.389 1.338 2.392 1.00 0.00 H new ATOM 0 HD3 ARG B 42 -5.905 1.480 3.260 1.00 0.00 H new ATOM 0 HE ARG B 42 -3.553 3.181 3.548 1.00 0.00 H new ATOM 0 HH11 ARG B 42 -6.417 1.924 5.258 1.00 0.00 H new ATOM 0 HH12 ARG B 42 -6.488 3.294 6.370 1.00 0.00 H new ATOM 0 HH21 ARG B 42 -3.674 4.940 4.986 1.00 0.00 H new ATOM 0 HH22 ARG B 42 -4.940 4.996 6.216 1.00 0.00 H new ATOM 1296 N ARG B 43 -4.556 -4.076 3.011 1.00 0.00 N ATOM 1297 CA ARG B 43 -5.042 -5.274 2.346 1.00 0.00 C ATOM 1298 C ARG B 43 -5.389 -6.336 3.382 1.00 0.00 C ATOM 1299 O ARG B 43 -6.343 -7.089 3.202 1.00 0.00 O ATOM 1300 CB ARG B 43 -3.971 -5.827 1.403 1.00 0.00 C ATOM 1301 CG ARG B 43 -3.442 -4.843 0.355 1.00 0.00 C ATOM 1302 CD ARG B 43 -4.527 -4.262 -0.550 1.00 0.00 C ATOM 1303 NE ARG B 43 -3.918 -3.630 -1.721 1.00 0.00 N ATOM 1304 CZ ARG B 43 -3.284 -2.447 -1.698 1.00 0.00 C ATOM 1305 NH1 ARG B 43 -3.208 -1.733 -0.567 1.00 0.00 N ATOM 1306 NH2 ARG B 43 -2.717 -1.978 -2.818 1.00 0.00 N ATOM 0 H ARG B 43 -3.667 -3.730 2.650 1.00 0.00 H new ATOM 0 HA ARG B 43 -5.931 -5.016 1.771 1.00 0.00 H new ATOM 0 HB2 ARG B 43 -3.131 -6.179 2.002 1.00 0.00 H new ATOM 0 HB3 ARG B 43 -4.380 -6.695 0.887 1.00 0.00 H new ATOM 0 HG2 ARG B 43 -2.930 -4.026 0.863 1.00 0.00 H new ATOM 0 HG3 ARG B 43 -2.700 -5.349 -0.262 1.00 0.00 H new ATOM 0 HD2 ARG B 43 -5.209 -5.051 -0.866 1.00 0.00 H new ATOM 0 HD3 ARG B 43 -5.119 -3.531 0.001 1.00 0.00 H new ATOM 0 HE ARG B 43 -3.979 -4.121 -2.613 1.00 0.00 H new ATOM 0 HH11 ARG B 43 -3.635 -2.087 0.289 1.00 0.00 H new ATOM 0 HH12 ARG B 43 -2.723 -0.835 -0.562 1.00 0.00 H new ATOM 0 HH21 ARG B 43 -2.769 -2.519 -3.681 1.00 0.00 H new ATOM 0 HH22 ARG B 43 -2.234 -1.080 -2.807 1.00 0.00 H new ATOM 1320 N ARG B 44 -4.619 -6.390 4.471 1.00 0.00 N ATOM 1321 CA ARG B 44 -4.867 -7.349 5.530 1.00 0.00 C ATOM 1322 C ARG B 44 -6.080 -6.914 6.343 1.00 0.00 C ATOM 1323 O ARG B 44 -7.033 -7.675 6.489 1.00 0.00 O ATOM 1324 CB ARG B 44 -3.639 -7.443 6.436 1.00 0.00 C ATOM 1325 CG ARG B 44 -2.518 -8.308 5.851 1.00 0.00 C ATOM 1326 CD ARG B 44 -2.031 -7.817 4.488 1.00 0.00 C ATOM 1327 NE ARG B 44 -0.719 -8.384 4.166 1.00 0.00 N ATOM 1328 CZ ARG B 44 -0.517 -9.661 3.808 1.00 0.00 C ATOM 1329 NH1 ARG B 44 -1.546 -10.515 3.711 1.00 0.00 N ATOM 1330 NH2 ARG B 44 0.726 -10.086 3.545 1.00 0.00 N ATOM 0 H ARG B 44 -3.820 -5.777 4.635 1.00 0.00 H new ATOM 0 HA ARG B 44 -5.064 -8.328 5.092 1.00 0.00 H new ATOM 0 HB2 ARG B 44 -3.255 -6.440 6.621 1.00 0.00 H new ATOM 0 HB3 ARG B 44 -3.939 -7.853 7.401 1.00 0.00 H new ATOM 0 HG2 ARG B 44 -1.679 -8.323 6.546 1.00 0.00 H new ATOM 0 HG3 ARG B 44 -2.872 -9.335 5.756 1.00 0.00 H new ATOM 0 HD2 ARG B 44 -2.751 -8.096 3.718 1.00 0.00 H new ATOM 0 HD3 ARG B 44 -1.971 -6.729 4.489 1.00 0.00 H new ATOM 0 HE ARG B 44 0.093 -7.768 4.217 1.00 0.00 H new ATOM 0 HH11 ARG B 44 -2.494 -10.196 3.910 1.00 0.00 H new ATOM 0 HH12 ARG B 44 -1.381 -11.484 3.438 1.00 0.00 H new ATOM 0 HH21 ARG B 44 1.512 -9.440 3.617 1.00 0.00 H new ATOM 0 HH22 ARG B 44 0.886 -11.056 3.272 1.00 0.00 H new ATOM 1344 N TRP B 45 -6.034 -5.697 6.889 1.00 0.00 N ATOM 1345 CA TRP B 45 -7.087 -5.179 7.742 1.00 0.00 C ATOM 1346 C TRP B 45 -8.383 -5.034 6.962 1.00 0.00 C ATOM 1347 O TRP B 45 -9.433 -5.468 7.431 1.00 0.00 O ATOM 1348 CB TRP B 45 -6.649 -3.828 8.287 1.00 0.00 C ATOM 1349 CG TRP B 45 -7.722 -2.995 8.914 1.00 0.00 C ATOM 1350 CD1 TRP B 45 -8.489 -3.356 9.964 1.00 0.00 C ATOM 1351 CD2 TRP B 45 -8.133 -1.637 8.577 1.00 0.00 C ATOM 1352 NE1 TRP B 45 -9.296 -2.302 10.342 1.00 0.00 N ATOM 1353 CE2 TRP B 45 -9.097 -1.206 9.526 1.00 0.00 C ATOM 1354 CE3 TRP B 45 -7.794 -0.728 7.561 1.00 0.00 C ATOM 1355 CZ2 TRP B 45 -9.645 0.079 9.507 1.00 0.00 C ATOM 1356 CZ3 TRP B 45 -8.324 0.569 7.541 1.00 0.00 C ATOM 1357 CH2 TRP B 45 -9.225 0.984 8.529 1.00 0.00 C ATOM 0 H TRP B 45 -5.261 -5.047 6.747 1.00 0.00 H new ATOM 0 HA TRP B 45 -7.265 -5.872 8.564 1.00 0.00 H new ATOM 0 HB2 TRP B 45 -5.866 -3.993 9.027 1.00 0.00 H new ATOM 0 HB3 TRP B 45 -6.203 -3.257 7.473 1.00 0.00 H new ATOM 0 HD1 TRP B 45 -8.474 -4.326 10.438 1.00 0.00 H new ATOM 0 HE1 TRP B 45 -9.953 -2.329 11.122 1.00 0.00 H new ATOM 0 HE3 TRP B 45 -7.113 -1.034 6.781 1.00 0.00 H new ATOM 0 HZ2 TRP B 45 -10.384 0.369 10.239 1.00 0.00 H new ATOM 0 HZ3 TRP B 45 -8.035 1.254 6.757 1.00 0.00 H new ATOM 0 HH2 TRP B 45 -9.594 1.999 8.535 1.00 0.00 H new ATOM 1368 N ARG B 46 -8.313 -4.410 5.784 1.00 0.00 N ATOM 1369 CA ARG B 46 -9.497 -4.167 4.984 1.00 0.00 C ATOM 1370 C ARG B 46 -10.184 -5.499 4.710 1.00 0.00 C ATOM 1371 O ARG B 46 -11.383 -5.641 4.943 1.00 0.00 O ATOM 1372 CB ARG B 46 -9.090 -3.486 3.678 1.00 0.00 C ATOM 1373 CG ARG B 46 -10.297 -2.931 2.916 1.00 0.00 C ATOM 1374 CD ARG B 46 -9.918 -2.596 1.472 1.00 0.00 C ATOM 1375 NE ARG B 46 -8.708 -1.776 1.393 1.00 0.00 N ATOM 1376 CZ ARG B 46 -8.235 -1.290 0.238 1.00 0.00 C ATOM 1377 NH1 ARG B 46 -8.915 -1.485 -0.898 1.00 0.00 N ATOM 1378 NH2 ARG B 46 -7.079 -0.613 0.220 1.00 0.00 N ATOM 0 H ARG B 46 -7.446 -4.067 5.370 1.00 0.00 H new ATOM 0 HA ARG B 46 -10.190 -3.513 5.513 1.00 0.00 H new ATOM 0 HB2 ARG B 46 -8.394 -2.675 3.894 1.00 0.00 H new ATOM 0 HB3 ARG B 46 -8.561 -4.200 3.047 1.00 0.00 H new ATOM 0 HG2 ARG B 46 -11.106 -3.661 2.925 1.00 0.00 H new ATOM 0 HG3 ARG B 46 -10.669 -2.037 3.416 1.00 0.00 H new ATOM 0 HD2 ARG B 46 -9.765 -3.520 0.915 1.00 0.00 H new ATOM 0 HD3 ARG B 46 -10.744 -2.069 0.995 1.00 0.00 H new ATOM 0 HE ARG B 46 -8.204 -1.566 2.254 1.00 0.00 H new ATOM 0 HH11 ARG B 46 -9.793 -2.004 -0.884 1.00 0.00 H new ATOM 0 HH12 ARG B 46 -8.555 -1.115 -1.778 1.00 0.00 H new ATOM 0 HH21 ARG B 46 -6.559 -0.468 1.086 1.00 0.00 H new ATOM 0 HH22 ARG B 46 -6.718 -0.243 -0.659 1.00 0.00 H new ATOM 1392 N GLU B 47 -9.416 -6.481 4.232 1.00 0.00 N ATOM 1393 CA GLU B 47 -9.942 -7.811 3.989 1.00 0.00 C ATOM 1394 C GLU B 47 -10.131 -8.526 5.320 1.00 0.00 C ATOM 1395 O GLU B 47 -10.995 -9.392 5.444 1.00 0.00 O ATOM 1396 CB GLU B 47 -8.972 -8.599 3.107 1.00 0.00 C ATOM 1397 CG GLU B 47 -8.864 -8.007 1.701 1.00 0.00 C ATOM 1398 CD GLU B 47 -7.922 -8.838 0.841 1.00 0.00 C ATOM 1399 OE1 GLU B 47 -6.882 -8.331 0.425 1.00 0.00 O ATOM 1400 OE2 GLU B 47 -8.322 -10.117 0.589 1.00 0.00 O ATOM 0 H GLU B 47 -8.427 -6.372 4.008 1.00 0.00 H new ATOM 0 HA GLU B 47 -10.902 -7.736 3.478 1.00 0.00 H new ATOM 0 HB2 GLU B 47 -7.986 -8.610 3.572 1.00 0.00 H new ATOM 0 HB3 GLU B 47 -9.304 -9.635 3.039 1.00 0.00 H new ATOM 0 HG2 GLU B 47 -9.851 -7.971 1.239 1.00 0.00 H new ATOM 0 HG3 GLU B 47 -8.502 -6.981 1.759 1.00 0.00 H new ATOM 1408 N ARG B 48 -9.321 -8.158 6.316 1.00 0.00 N ATOM 1409 CA ARG B 48 -9.375 -8.768 7.630 1.00 0.00 C ATOM 1410 C ARG B 48 -10.790 -8.651 8.178 1.00 0.00 C ATOM 1411 O ARG B 48 -11.457 -9.658 8.402 1.00 0.00 O ATOM 1412 CB ARG B 48 -8.369 -8.060 8.540 1.00 0.00 C ATOM 1413 CG ARG B 48 -8.460 -8.453 10.020 1.00 0.00 C ATOM 1414 CD ARG B 48 -8.457 -9.964 10.249 1.00 0.00 C ATOM 1415 NE ARG B 48 -7.354 -10.616 9.542 1.00 0.00 N ATOM 1416 CZ ARG B 48 -7.196 -11.946 9.516 1.00 0.00 C ATOM 1417 NH1 ARG B 48 -8.071 -12.737 10.153 1.00 0.00 N ATOM 1418 NH2 ARG B 48 -6.163 -12.485 8.855 1.00 0.00 N ATOM 0 H ARG B 48 -8.613 -7.429 6.226 1.00 0.00 H new ATOM 0 HA ARG B 48 -9.116 -9.825 7.577 1.00 0.00 H new ATOM 0 HB2 ARG B 48 -7.362 -8.274 8.182 1.00 0.00 H new ATOM 0 HB3 ARG B 48 -8.516 -6.983 8.454 1.00 0.00 H new ATOM 0 HG2 ARG B 48 -7.622 -8.010 10.558 1.00 0.00 H new ATOM 0 HG3 ARG B 48 -9.371 -8.031 10.445 1.00 0.00 H new ATOM 0 HD2 ARG B 48 -8.378 -10.170 11.316 1.00 0.00 H new ATOM 0 HD3 ARG B 48 -9.404 -10.385 9.913 1.00 0.00 H new ATOM 0 HE ARG B 48 -6.677 -10.034 9.049 1.00 0.00 H new ATOM 0 HH11 ARG B 48 -8.857 -12.326 10.657 1.00 0.00 H new ATOM 0 HH12 ARG B 48 -7.951 -13.750 10.133 1.00 0.00 H new ATOM 0 HH21 ARG B 48 -5.497 -11.883 8.372 1.00 0.00 H new ATOM 0 HH22 ARG B 48 -6.043 -13.498 8.835 1.00 0.00 H new ATOM 1432 N GLN B 49 -11.247 -7.414 8.388 1.00 0.00 N ATOM 1433 CA GLN B 49 -12.590 -7.166 8.872 1.00 0.00 C ATOM 1434 C GLN B 49 -13.587 -7.781 7.900 1.00 0.00 C ATOM 1435 O GLN B 49 -14.673 -8.195 8.299 1.00 0.00 O ATOM 1436 CB GLN B 49 -12.828 -5.657 8.984 1.00 0.00 C ATOM 1437 CG GLN B 49 -11.930 -4.975 10.022 1.00 0.00 C ATOM 1438 CD GLN B 49 -12.241 -5.421 11.446 1.00 0.00 C ATOM 1439 OE1 GLN B 49 -13.308 -5.967 11.715 1.00 0.00 O ATOM 1440 NE2 GLN B 49 -11.299 -5.184 12.363 1.00 0.00 N ATOM 0 H GLN B 49 -10.697 -6.570 8.227 1.00 0.00 H new ATOM 0 HA GLN B 49 -12.718 -7.615 9.857 1.00 0.00 H new ATOM 0 HB2 GLN B 49 -12.660 -5.197 8.010 1.00 0.00 H new ATOM 0 HB3 GLN B 49 -13.871 -5.479 9.244 1.00 0.00 H new ATOM 0 HG2 GLN B 49 -10.887 -5.195 9.796 1.00 0.00 H new ATOM 0 HG3 GLN B 49 -12.051 -3.894 9.949 1.00 0.00 H new ATOM 0 HE21 GLN B 49 -10.428 -4.727 12.093 1.00 0.00 H new ATOM 0 HE22 GLN B 49 -11.451 -5.460 13.333 1.00 0.00 H new ATOM 1449 N ARG B 50 -13.209 -7.845 6.621 1.00 0.00 N ATOM 1450 CA ARG B 50 -14.068 -8.392 5.590 1.00 0.00 C ATOM 1451 C ARG B 50 -14.416 -9.833 5.941 1.00 0.00 C ATOM 1452 O ARG B 50 -15.590 -10.196 5.981 1.00 0.00 O ATOM 1453 CB ARG B 50 -13.332 -8.311 4.249 1.00 0.00 C ATOM 1454 CG ARG B 50 -14.046 -9.009 3.084 1.00 0.00 C ATOM 1455 CD ARG B 50 -15.505 -8.585 2.908 1.00 0.00 C ATOM 1456 NE ARG B 50 -15.649 -7.129 2.890 1.00 0.00 N ATOM 1457 CZ ARG B 50 -16.840 -6.515 2.850 1.00 0.00 C ATOM 1458 NH1 ARG B 50 -17.968 -7.237 2.834 1.00 0.00 N ATOM 1459 NH2 ARG B 50 -16.902 -5.176 2.826 1.00 0.00 N ATOM 0 H ARG B 50 -12.304 -7.519 6.281 1.00 0.00 H new ATOM 0 HA ARG B 50 -14.996 -7.825 5.517 1.00 0.00 H new ATOM 0 HB2 ARG B 50 -13.187 -7.262 3.992 1.00 0.00 H new ATOM 0 HB3 ARG B 50 -12.341 -8.751 4.366 1.00 0.00 H new ATOM 0 HG2 ARG B 50 -13.504 -8.801 2.162 1.00 0.00 H new ATOM 0 HG3 ARG B 50 -14.007 -10.087 3.241 1.00 0.00 H new ATOM 0 HD2 ARG B 50 -15.895 -9.000 1.979 1.00 0.00 H new ATOM 0 HD3 ARG B 50 -16.104 -9.000 3.719 1.00 0.00 H new ATOM 0 HE ARG B 50 -14.806 -6.556 2.909 1.00 0.00 H new ATOM 0 HH11 ARG B 50 -17.922 -8.256 2.852 1.00 0.00 H new ATOM 0 HH12 ARG B 50 -18.873 -6.768 2.804 1.00 0.00 H new ATOM 0 HH21 ARG B 50 -16.043 -4.625 2.838 1.00 0.00 H new ATOM 0 HH22 ARG B 50 -17.808 -4.708 2.796 1.00 0.00 H new ATOM 1473 N ALA B 51 -13.394 -10.653 6.197 1.00 0.00 N ATOM 1474 CA ALA B 51 -13.595 -12.049 6.534 1.00 0.00 C ATOM 1475 C ALA B 51 -14.476 -12.155 7.771 1.00 0.00 C ATOM 1476 O ALA B 51 -15.479 -12.865 7.760 1.00 0.00 O ATOM 1477 CB ALA B 51 -12.240 -12.700 6.795 1.00 0.00 C ATOM 0 H ALA B 51 -12.416 -10.364 6.175 1.00 0.00 H new ATOM 0 HA ALA B 51 -14.088 -12.562 5.708 1.00 0.00 H new ATOM 0 HB1 ALA B 51 -12.384 -13.750 7.049 1.00 0.00 H new ATOM 0 HB2 ALA B 51 -11.622 -12.624 5.901 1.00 0.00 H new ATOM 0 HB3 ALA B 51 -11.745 -12.191 7.622 1.00 0.00 H new ATOM 1483 N ALA B 52 -14.098 -11.450 8.839 1.00 0.00 N ATOM 1484 CA ALA B 52 -14.840 -11.481 10.084 1.00 0.00 C ATOM 1485 C ALA B 52 -16.288 -11.087 9.826 1.00 0.00 C ATOM 1486 O ALA B 52 -17.206 -11.799 10.227 1.00 0.00 O ATOM 1487 CB ALA B 52 -14.196 -10.512 11.071 1.00 0.00 C ATOM 0 H ALA B 52 -13.274 -10.848 8.858 1.00 0.00 H new ATOM 0 HA ALA B 52 -14.821 -12.487 10.503 1.00 0.00 H new ATOM 0 HB1 ALA B 52 -14.748 -10.529 12.011 1.00 0.00 H new ATOM 0 HB2 ALA B 52 -13.163 -10.810 11.252 1.00 0.00 H new ATOM 0 HB3 ALA B 52 -14.216 -9.504 10.657 1.00 0.00 H new ATOM 1493 N ALA B 53 -16.489 -9.951 9.154 1.00 0.00 N ATOM 1494 CA ALA B 53 -17.818 -9.462 8.848 1.00 0.00 C ATOM 1495 C ALA B 53 -18.598 -10.533 8.097 1.00 0.00 C ATOM 1496 O ALA B 53 -19.707 -10.886 8.492 1.00 0.00 O ATOM 1497 CB ALA B 53 -17.702 -8.200 7.999 1.00 0.00 C ATOM 0 H ALA B 53 -15.735 -9.354 8.813 1.00 0.00 H new ATOM 0 HA ALA B 53 -18.348 -9.227 9.771 1.00 0.00 H new ATOM 0 HB1 ALA B 53 -18.699 -7.826 7.765 1.00 0.00 H new ATOM 0 HB2 ALA B 53 -17.150 -7.440 8.551 1.00 0.00 H new ATOM 0 HB3 ALA B 53 -17.174 -8.431 7.074 1.00 0.00 H new ATOM 1503 N ALA B 54 -18.014 -11.050 7.013 1.00 0.00 N ATOM 1504 CA ALA B 54 -18.658 -12.069 6.207 1.00 0.00 C ATOM 1505 C ALA B 54 -19.022 -13.259 7.083 1.00 0.00 C ATOM 1506 O ALA B 54 -20.187 -13.645 7.154 1.00 0.00 O ATOM 1507 CB ALA B 54 -17.706 -12.500 5.094 1.00 0.00 C ATOM 0 H ALA B 54 -17.091 -10.772 6.679 1.00 0.00 H new ATOM 0 HA ALA B 54 -19.571 -11.671 5.764 1.00 0.00 H new ATOM 0 HB1 ALA B 54 -18.183 -13.266 4.483 1.00 0.00 H new ATOM 0 HB2 ALA B 54 -17.462 -11.640 4.471 1.00 0.00 H new ATOM 0 HB3 ALA B 54 -16.792 -12.902 5.532 1.00 0.00 H new ATOM 1513 N ARG B 55 -18.025 -13.841 7.755 1.00 0.00 N ATOM 1514 CA ARG B 55 -18.252 -14.979 8.623 1.00 0.00 C ATOM 1515 C ARG B 55 -19.024 -14.521 9.853 1.00 0.00 C ATOM 1516 O ARG B 55 -19.334 -13.337 9.963 1.00 0.00 O ATOM 1517 CB ARG B 55 -16.912 -15.586 9.042 1.00 0.00 C ATOM 1518 CG ARG B 55 -16.140 -16.148 7.842 1.00 0.00 C ATOM 1519 CD ARG B 55 -14.841 -16.825 8.285 1.00 0.00 C ATOM 1520 NE ARG B 55 -13.928 -15.875 8.923 1.00 0.00 N ATOM 1521 CZ ARG B 55 -12.765 -16.246 9.475 1.00 0.00 C ATOM 1522 NH1 ARG B 55 -12.394 -17.534 9.456 1.00 0.00 N ATOM 1523 NH2 ARG B 55 -11.972 -15.329 10.045 1.00 0.00 N ATOM 1524 OXT ARG B 55 -19.318 -15.494 10.764 1.00 0.00 O ATOM 0 H ARG B 55 -17.053 -13.535 7.708 1.00 0.00 H new ATOM 0 HA ARG B 55 -18.830 -15.736 8.093 1.00 0.00 H new ATOM 0 HB2 ARG B 55 -16.309 -14.826 9.539 1.00 0.00 H new ATOM 0 HB3 ARG B 55 -17.084 -16.381 9.768 1.00 0.00 H new ATOM 0 HG2 ARG B 55 -16.764 -16.866 7.309 1.00 0.00 H new ATOM 0 HG3 ARG B 55 -15.913 -15.343 7.143 1.00 0.00 H new ATOM 0 HD2 ARG B 55 -15.070 -17.633 8.980 1.00 0.00 H new ATOM 0 HD3 ARG B 55 -14.352 -17.276 7.421 1.00 0.00 H new ATOM 0 HE ARG B 55 -14.188 -14.889 8.948 1.00 0.00 H new ATOM 0 HH11 ARG B 55 -12.997 -18.232 9.021 1.00 0.00 H new ATOM 0 HH12 ARG B 55 -11.508 -17.816 9.876 1.00 0.00 H new ATOM 0 HH21 ARG B 55 -12.254 -14.349 10.059 1.00 0.00 H new ATOM 0 HH22 ARG B 55 -11.086 -15.611 10.465 1.00 0.00 H new