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= -0.0302 USER MOD Single : B 36 GLN : amide:sc= -0.0359 X(o=-0.036,f=-0.032) USER MOD Single : B 40 ASN : amide:sc= -0.144 K(o=-0.14,f=-1.8) USER MOD Single : B 49 GLN : amide:sc= -2.64! C(o=-2.6!,f=-2.6!) USER MOD ----------------------------------------------------------------- ATOM 1106 N ASP B 33 9.686 -0.362 7.563 1.00 0.00 N ATOM 1107 CA ASP B 33 8.293 0.020 7.840 1.00 0.00 C ATOM 1108 C ASP B 33 7.983 1.381 7.233 1.00 0.00 C ATOM 1109 O ASP B 33 7.717 2.335 7.960 1.00 0.00 O ATOM 1110 CB ASP B 33 8.060 0.074 9.348 1.00 0.00 C ATOM 1111 CG ASP B 33 8.297 -1.284 9.994 1.00 0.00 C ATOM 1112 OD1 ASP B 33 7.332 -1.954 10.355 1.00 0.00 O ATOM 1113 OD2 ASP B 33 9.602 -1.657 10.134 1.00 0.00 O ATOM 0 HA ASP B 33 7.635 -0.726 7.394 1.00 0.00 H new ATOM 0 HB2 ASP B 33 8.726 0.813 9.795 1.00 0.00 H new ATOM 0 HB3 ASP B 33 7.040 0.401 9.549 1.00 0.00 H new ATOM 1121 N THR B 34 8.014 1.460 5.899 1.00 0.00 N ATOM 1122 CA THR B 34 7.720 2.684 5.177 1.00 0.00 C ATOM 1123 C THR B 34 6.209 2.793 5.019 1.00 0.00 C ATOM 1124 O THR B 34 5.480 1.905 5.454 1.00 0.00 O ATOM 1125 CB THR B 34 8.402 2.658 3.805 1.00 0.00 C ATOM 1126 OG1 THR B 34 7.940 1.539 3.085 1.00 0.00 O ATOM 1127 CG2 THR B 34 9.923 2.559 3.934 1.00 0.00 C ATOM 0 H THR B 34 8.245 0.671 5.296 1.00 0.00 H new ATOM 0 HA THR B 34 8.097 3.547 5.726 1.00 0.00 H new ATOM 0 HB THR B 34 8.158 3.586 3.289 1.00 0.00 H new ATOM 0 HG1 THR B 34 8.370 1.516 2.205 1.00 0.00 H new ATOM 0 HG21 THR B 34 10.372 2.543 2.941 1.00 0.00 H new ATOM 0 HG22 THR B 34 10.298 3.420 4.488 1.00 0.00 H new ATOM 0 HG23 THR B 34 10.184 1.644 4.465 1.00 0.00 H new ATOM 1135 N ARG B 35 5.736 3.875 4.397 1.00 0.00 N ATOM 1136 CA ARG B 35 4.320 4.050 4.140 1.00 0.00 C ATOM 1137 C ARG B 35 3.813 2.842 3.363 1.00 0.00 C ATOM 1138 O ARG B 35 2.622 2.542 3.384 1.00 0.00 O ATOM 1139 CB ARG B 35 4.088 5.332 3.336 1.00 0.00 C ATOM 1140 CG ARG B 35 4.505 6.576 4.125 1.00 0.00 C ATOM 1141 CD ARG B 35 4.326 7.860 3.315 1.00 0.00 C ATOM 1142 NE ARG B 35 2.913 8.202 3.103 1.00 0.00 N ATOM 1143 CZ ARG B 35 2.167 7.851 2.041 1.00 0.00 C ATOM 1144 NH1 ARG B 35 2.661 7.089 1.054 1.00 0.00 N ATOM 1145 NH2 ARG B 35 0.900 8.279 1.964 1.00 0.00 N ATOM 0 H ARG B 35 6.322 4.641 4.064 1.00 0.00 H new ATOM 0 HA ARG B 35 3.779 4.134 5.083 1.00 0.00 H new ATOM 0 HB2 ARG B 35 4.652 5.285 2.405 1.00 0.00 H new ATOM 0 HB3 ARG B 35 3.034 5.408 3.067 1.00 0.00 H new ATOM 0 HG2 ARG B 35 3.914 6.640 5.039 1.00 0.00 H new ATOM 0 HG3 ARG B 35 5.548 6.481 4.426 1.00 0.00 H new ATOM 0 HD2 ARG B 35 4.822 8.683 3.831 1.00 0.00 H new ATOM 0 HD3 ARG B 35 4.818 7.747 2.349 1.00 0.00 H new ATOM 0 HE ARG B 35 2.456 8.756 3.827 1.00 0.00 H new ATOM 0 HH11 ARG B 35 3.626 6.760 1.097 1.00 0.00 H new ATOM 0 HH12 ARG B 35 2.072 6.838 0.260 1.00 0.00 H new ATOM 0 HH21 ARG B 35 0.513 8.863 2.705 1.00 0.00 H new ATOM 0 HH22 ARG B 35 0.322 8.021 1.164 1.00 0.00 H new ATOM 1159 N GLN B 36 4.730 2.139 2.692 1.00 0.00 N ATOM 1160 CA GLN B 36 4.420 0.959 1.926 1.00 0.00 C ATOM 1161 C GLN B 36 3.831 -0.114 2.831 1.00 0.00 C ATOM 1162 O GLN B 36 2.860 -0.774 2.464 1.00 0.00 O ATOM 1163 CB GLN B 36 5.717 0.472 1.291 1.00 0.00 C ATOM 1164 CG GLN B 36 5.431 -0.362 0.054 1.00 0.00 C ATOM 1165 CD GLN B 36 5.063 0.505 -1.143 1.00 0.00 C ATOM 1166 OE1 GLN B 36 3.923 0.485 -1.600 1.00 0.00 O ATOM 1167 NE2 GLN B 36 6.037 1.263 -1.654 1.00 0.00 N ATOM 0 H GLN B 36 5.719 2.389 2.674 1.00 0.00 H new ATOM 0 HA GLN B 36 3.682 1.182 1.155 1.00 0.00 H new ATOM 0 HB2 GLN B 36 6.339 1.326 1.024 1.00 0.00 H new ATOM 0 HB3 GLN B 36 6.281 -0.120 2.012 1.00 0.00 H new ATOM 0 HG2 GLN B 36 6.307 -0.963 -0.189 1.00 0.00 H new ATOM 0 HG3 GLN B 36 4.617 -1.055 0.264 1.00 0.00 H new ATOM 0 HE21 GLN B 36 6.968 1.245 -1.239 1.00 0.00 H new ATOM 0 HE22 GLN B 36 5.849 1.860 -2.460 1.00 0.00 H new ATOM 1176 N ALA B 37 4.428 -0.286 4.014 1.00 0.00 N ATOM 1177 CA ALA B 37 3.995 -1.289 4.966 1.00 0.00 C ATOM 1178 C ALA B 37 2.513 -1.103 5.259 1.00 0.00 C ATOM 1179 O ALA B 37 1.739 -2.054 5.192 1.00 0.00 O ATOM 1180 CB ALA B 37 4.805 -1.150 6.253 1.00 0.00 C ATOM 0 H ALA B 37 5.223 0.270 4.330 1.00 0.00 H new ATOM 0 HA ALA B 37 4.154 -2.284 4.550 1.00 0.00 H new ATOM 0 HB1 ALA B 37 4.481 -1.904 6.970 1.00 0.00 H new ATOM 0 HB2 ALA B 37 5.864 -1.290 6.034 1.00 0.00 H new ATOM 0 HB3 ALA B 37 4.650 -0.157 6.675 1.00 0.00 H new ATOM 1186 N ARG B 38 2.123 0.134 5.577 1.00 0.00 N ATOM 1187 CA ARG B 38 0.739 0.456 5.862 1.00 0.00 C ATOM 1188 C ARG B 38 -0.116 0.064 4.665 1.00 0.00 C ATOM 1189 O ARG B 38 -1.274 -0.315 4.827 1.00 0.00 O ATOM 1190 CB ARG B 38 0.603 1.956 6.130 1.00 0.00 C ATOM 1191 CG ARG B 38 0.969 2.364 7.561 1.00 0.00 C ATOM 1192 CD ARG B 38 2.401 1.989 7.941 1.00 0.00 C ATOM 1193 NE ARG B 38 2.805 2.651 9.185 1.00 0.00 N ATOM 1194 CZ ARG B 38 3.161 3.942 9.277 1.00 0.00 C ATOM 1195 NH1 ARG B 38 3.172 4.730 8.192 1.00 0.00 N ATOM 1196 NH2 ARG B 38 3.509 4.450 10.467 1.00 0.00 N ATOM 0 H ARG B 38 2.759 0.929 5.642 1.00 0.00 H new ATOM 0 HA ARG B 38 0.407 -0.091 6.744 1.00 0.00 H new ATOM 0 HB2 ARG B 38 1.241 2.499 5.433 1.00 0.00 H new ATOM 0 HB3 ARG B 38 -0.424 2.260 5.927 1.00 0.00 H new ATOM 0 HG2 ARG B 38 0.840 3.441 7.670 1.00 0.00 H new ATOM 0 HG3 ARG B 38 0.278 1.888 8.257 1.00 0.00 H new ATOM 0 HD2 ARG B 38 2.479 0.908 8.058 1.00 0.00 H new ATOM 0 HD3 ARG B 38 3.080 2.272 7.137 1.00 0.00 H new ATOM 0 HE ARG B 38 2.816 2.093 10.039 1.00 0.00 H new ATOM 0 HH11 ARG B 38 2.908 4.350 7.283 1.00 0.00 H new ATOM 0 HH12 ARG B 38 3.445 5.709 8.276 1.00 0.00 H new ATOM 0 HH21 ARG B 38 3.502 3.856 11.297 1.00 0.00 H new ATOM 0 HH22 ARG B 38 3.781 5.430 10.543 1.00 0.00 H new ATOM 1210 N ARG B 39 0.459 0.155 3.464 1.00 0.00 N ATOM 1211 CA ARG B 39 -0.251 -0.160 2.239 1.00 0.00 C ATOM 1212 C ARG B 39 -0.299 -1.671 2.046 1.00 0.00 C ATOM 1213 O ARG B 39 -1.317 -2.209 1.617 1.00 0.00 O ATOM 1214 CB ARG B 39 0.465 0.486 1.048 1.00 0.00 C ATOM 1215 CG ARG B 39 0.739 1.990 1.186 1.00 0.00 C ATOM 1216 CD ARG B 39 -0.512 2.846 1.398 1.00 0.00 C ATOM 1217 NE ARG B 39 -1.518 2.601 0.363 1.00 0.00 N ATOM 1218 CZ ARG B 39 -2.702 3.228 0.339 1.00 0.00 C ATOM 1219 NH1 ARG B 39 -3.013 4.109 1.299 1.00 0.00 N ATOM 1220 NH2 ARG B 39 -3.573 2.974 -0.647 1.00 0.00 N ATOM 0 H ARG B 39 1.425 0.448 3.322 1.00 0.00 H new ATOM 0 HA ARG B 39 -1.268 0.228 2.304 1.00 0.00 H new ATOM 0 HB2 ARG B 39 1.414 -0.027 0.894 1.00 0.00 H new ATOM 0 HB3 ARG B 39 -0.135 0.323 0.152 1.00 0.00 H new ATOM 0 HG2 ARG B 39 1.418 2.147 2.024 1.00 0.00 H new ATOM 0 HG3 ARG B 39 1.253 2.337 0.290 1.00 0.00 H new ATOM 0 HD2 ARG B 39 -0.938 2.631 2.378 1.00 0.00 H new ATOM 0 HD3 ARG B 39 -0.236 3.901 1.395 1.00 0.00 H new ATOM 0 HE ARG B 39 -1.309 1.924 -0.371 1.00 0.00 H new ATOM 0 HH11 ARG B 39 -2.349 4.303 2.048 1.00 0.00 H new ATOM 0 HH12 ARG B 39 -3.914 4.586 1.281 1.00 0.00 H new ATOM 0 HH21 ARG B 39 -3.334 2.304 -1.378 1.00 0.00 H new ATOM 0 HH22 ARG B 39 -4.475 3.451 -0.666 1.00 0.00 H new ATOM 1234 N ASN B 40 0.809 -2.355 2.344 1.00 0.00 N ATOM 1235 CA ASN B 40 0.922 -3.780 2.095 1.00 0.00 C ATOM 1236 C ASN B 40 0.055 -4.557 3.084 1.00 0.00 C ATOM 1237 O ASN B 40 -0.972 -5.108 2.693 1.00 0.00 O ATOM 1238 CB ASN B 40 2.394 -4.182 2.211 1.00 0.00 C ATOM 1239 CG ASN B 40 3.239 -3.462 1.167 1.00 0.00 C ATOM 1240 OD1 ASN B 40 2.706 -2.827 0.261 1.00 0.00 O ATOM 1241 ND2 ASN B 40 4.565 -3.556 1.303 1.00 0.00 N ATOM 0 H ASN B 40 1.640 -1.935 2.760 1.00 0.00 H new ATOM 0 HA ASN B 40 0.567 -4.016 1.092 1.00 0.00 H new ATOM 0 HB2 ASN B 40 2.762 -3.945 3.209 1.00 0.00 H new ATOM 0 HB3 ASN B 40 2.492 -5.260 2.083 1.00 0.00 H new ATOM 0 HD21 ASN B 40 5.180 -3.088 0.637 1.00 0.00 H new ATOM 0 HD22 ASN B 40 4.962 -4.095 2.072 1.00 0.00 H new ATOM 1248 N ARG B 41 0.455 -4.615 4.358 1.00 0.00 N ATOM 1249 CA ARG B 41 -0.309 -5.330 5.364 1.00 0.00 C ATOM 1250 C ARG B 41 -1.662 -4.653 5.528 1.00 0.00 C ATOM 1251 O ARG B 41 -2.700 -5.310 5.514 1.00 0.00 O ATOM 1252 CB ARG B 41 0.467 -5.346 6.687 1.00 0.00 C ATOM 1253 CG ARG B 41 0.745 -3.951 7.267 1.00 0.00 C ATOM 1254 CD ARG B 41 1.566 -4.061 8.552 1.00 0.00 C ATOM 1255 NE ARG B 41 1.812 -2.739 9.128 1.00 0.00 N ATOM 1256 CZ ARG B 41 2.479 -2.562 10.277 1.00 0.00 C ATOM 1257 NH1 ARG B 41 2.958 -3.621 10.944 1.00 0.00 N ATOM 1258 NH2 ARG B 41 2.667 -1.326 10.760 1.00 0.00 N ATOM 0 H ARG B 41 1.304 -4.173 4.709 1.00 0.00 H new ATOM 0 HA ARG B 41 -0.469 -6.363 5.055 1.00 0.00 H new ATOM 0 HB2 ARG B 41 -0.095 -5.927 7.419 1.00 0.00 H new ATOM 0 HB3 ARG B 41 1.416 -5.860 6.533 1.00 0.00 H new ATOM 0 HG2 ARG B 41 1.282 -3.347 6.536 1.00 0.00 H new ATOM 0 HG3 ARG B 41 -0.196 -3.441 7.472 1.00 0.00 H new ATOM 0 HD2 ARG B 41 1.038 -4.684 9.274 1.00 0.00 H new ATOM 0 HD3 ARG B 41 2.516 -4.553 8.341 1.00 0.00 H new ATOM 0 HE ARG B 41 1.461 -1.918 8.635 1.00 0.00 H new ATOM 0 HH11 ARG B 41 2.815 -4.562 10.577 1.00 0.00 H new ATOM 0 HH12 ARG B 41 3.466 -3.486 11.818 1.00 0.00 H new ATOM 0 HH21 ARG B 41 2.302 -0.519 10.253 1.00 0.00 H new ATOM 0 HH22 ARG B 41 3.175 -1.192 11.634 1.00 0.00 H new ATOM 1272 N ARG B 42 -1.627 -3.325 5.662 1.00 0.00 N ATOM 1273 CA ARG B 42 -2.805 -2.482 5.710 1.00 0.00 C ATOM 1274 C ARG B 42 -3.771 -2.859 4.596 1.00 0.00 C ATOM 1275 O ARG B 42 -4.975 -2.954 4.821 1.00 0.00 O ATOM 1276 CB ARG B 42 -2.344 -1.037 5.554 1.00 0.00 C ATOM 1277 CG ARG B 42 -3.513 -0.124 5.192 1.00 0.00 C ATOM 1278 CD ARG B 42 -3.019 1.317 5.056 1.00 0.00 C ATOM 1279 NE ARG B 42 -4.083 2.205 4.584 1.00 0.00 N ATOM 1280 CZ ARG B 42 -4.502 2.277 3.311 1.00 0.00 C ATOM 1281 NH1 ARG B 42 -3.979 1.479 2.369 1.00 0.00 N ATOM 1282 NH2 ARG B 42 -5.452 3.160 2.977 1.00 0.00 N ATOM 0 H ARG B 42 -0.755 -2.802 5.741 1.00 0.00 H new ATOM 0 HA ARG B 42 -3.329 -2.611 6.657 1.00 0.00 H new ATOM 0 HB2 ARG B 42 -1.886 -0.696 6.482 1.00 0.00 H new ATOM 0 HB3 ARG B 42 -1.579 -0.978 4.780 1.00 0.00 H new ATOM 0 HG2 ARG B 42 -3.968 -0.452 4.257 1.00 0.00 H new ATOM 0 HG3 ARG B 42 -4.284 -0.183 5.960 1.00 0.00 H new ATOM 0 HD2 ARG B 42 -2.650 1.669 6.019 1.00 0.00 H new ATOM 0 HD3 ARG B 42 -2.180 1.351 4.361 1.00 0.00 H new ATOM 0 HE ARG B 42 -4.536 2.810 5.269 1.00 0.00 H new ATOM 0 HH11 ARG B 42 -3.253 0.806 2.616 1.00 0.00 H new ATOM 0 HH12 ARG B 42 -4.307 1.545 1.405 1.00 0.00 H new ATOM 0 HH21 ARG B 42 -5.852 3.772 3.688 1.00 0.00 H new ATOM 0 HH22 ARG B 42 -5.775 3.220 2.012 1.00 0.00 H new ATOM 1296 N ARG B 43 -3.234 -3.081 3.394 1.00 0.00 N ATOM 1297 CA ARG B 43 -4.027 -3.456 2.240 1.00 0.00 C ATOM 1298 C ARG B 43 -4.842 -4.696 2.581 1.00 0.00 C ATOM 1299 O ARG B 43 -6.056 -4.715 2.390 1.00 0.00 O ATOM 1300 CB ARG B 43 -3.071 -3.702 1.066 1.00 0.00 C ATOM 1301 CG ARG B 43 -3.732 -3.895 -0.309 1.00 0.00 C ATOM 1302 CD ARG B 43 -4.167 -5.327 -0.644 1.00 0.00 C ATOM 1303 NE ARG B 43 -3.037 -6.256 -0.641 1.00 0.00 N ATOM 1304 CZ ARG B 43 -3.167 -7.557 -0.935 1.00 0.00 C ATOM 1305 NH1 ARG B 43 -4.369 -8.055 -1.257 1.00 0.00 N ATOM 1306 NH2 ARG B 43 -2.094 -8.360 -0.908 1.00 0.00 N ATOM 0 H ARG B 43 -2.235 -3.004 3.202 1.00 0.00 H new ATOM 0 HA ARG B 43 -4.726 -2.668 1.960 1.00 0.00 H new ATOM 0 HB2 ARG B 43 -2.382 -2.860 1.001 1.00 0.00 H new ATOM 0 HB3 ARG B 43 -2.474 -4.586 1.288 1.00 0.00 H new ATOM 0 HG2 ARG B 43 -4.607 -3.247 -0.365 1.00 0.00 H new ATOM 0 HG3 ARG B 43 -3.036 -3.558 -1.077 1.00 0.00 H new ATOM 0 HD2 ARG B 43 -4.911 -5.659 0.080 1.00 0.00 H new ATOM 0 HD3 ARG B 43 -4.646 -5.341 -1.623 1.00 0.00 H new ATOM 0 HE ARG B 43 -2.111 -5.899 -0.405 1.00 0.00 H new ATOM 0 HH11 ARG B 43 -5.185 -7.444 -1.278 1.00 0.00 H new ATOM 0 HH12 ARG B 43 -4.467 -9.045 -1.481 1.00 0.00 H new ATOM 0 HH21 ARG B 43 -1.179 -7.981 -0.664 1.00 0.00 H new ATOM 0 HH22 ARG B 43 -2.192 -9.350 -1.132 1.00 0.00 H new ATOM 1320 N ARG B 44 -4.171 -5.735 3.082 1.00 0.00 N ATOM 1321 CA ARG B 44 -4.823 -6.989 3.405 1.00 0.00 C ATOM 1322 C ARG B 44 -5.883 -6.762 4.472 1.00 0.00 C ATOM 1323 O ARG B 44 -7.030 -7.162 4.295 1.00 0.00 O ATOM 1324 CB ARG B 44 -3.772 -7.978 3.898 1.00 0.00 C ATOM 1325 CG ARG B 44 -2.724 -8.173 2.803 1.00 0.00 C ATOM 1326 CD ARG B 44 -1.635 -9.140 3.267 1.00 0.00 C ATOM 1327 NE ARG B 44 -0.619 -9.327 2.228 1.00 0.00 N ATOM 1328 CZ ARG B 44 -0.788 -10.085 1.133 1.00 0.00 C ATOM 1329 NH1 ARG B 44 -1.937 -10.742 0.927 1.00 0.00 N ATOM 1330 NH2 ARG B 44 0.203 -10.186 0.237 1.00 0.00 N ATOM 0 H ARG B 44 -3.169 -5.724 3.271 1.00 0.00 H new ATOM 0 HA ARG B 44 -5.312 -7.393 2.518 1.00 0.00 H new ATOM 0 HB2 ARG B 44 -3.302 -7.606 4.808 1.00 0.00 H new ATOM 0 HB3 ARG B 44 -4.239 -8.931 4.147 1.00 0.00 H new ATOM 0 HG2 ARG B 44 -3.200 -8.558 1.901 1.00 0.00 H new ATOM 0 HG3 ARG B 44 -2.279 -7.213 2.543 1.00 0.00 H new ATOM 0 HD2 ARG B 44 -1.166 -8.757 4.174 1.00 0.00 H new ATOM 0 HD3 ARG B 44 -2.082 -10.101 3.521 1.00 0.00 H new ATOM 0 HE ARG B 44 0.275 -8.850 2.344 1.00 0.00 H new ATOM 0 HH11 ARG B 44 -2.695 -10.669 1.606 1.00 0.00 H new ATOM 0 HH12 ARG B 44 -2.054 -11.315 0.091 1.00 0.00 H new ATOM 0 HH21 ARG B 44 1.080 -9.688 0.389 1.00 0.00 H new ATOM 0 HH22 ARG B 44 0.080 -10.761 -0.597 1.00 0.00 H new ATOM 1344 N TRP B 45 -5.516 -6.111 5.578 1.00 0.00 N ATOM 1345 CA TRP B 45 -6.474 -5.849 6.634 1.00 0.00 C ATOM 1346 C TRP B 45 -7.653 -5.064 6.075 1.00 0.00 C ATOM 1347 O TRP B 45 -8.695 -4.970 6.722 1.00 0.00 O ATOM 1348 CB TRP B 45 -5.806 -5.044 7.743 1.00 0.00 C ATOM 1349 CG TRP B 45 -6.759 -4.474 8.745 1.00 0.00 C ATOM 1350 CD1 TRP B 45 -7.479 -5.190 9.635 1.00 0.00 C ATOM 1351 CD2 TRP B 45 -7.144 -3.081 8.954 1.00 0.00 C ATOM 1352 NE1 TRP B 45 -8.267 -4.345 10.391 1.00 0.00 N ATOM 1353 CE2 TRP B 45 -8.092 -3.029 10.011 1.00 0.00 C ATOM 1354 CE3 TRP B 45 -6.798 -1.858 8.352 1.00 0.00 C ATOM 1355 CZ2 TRP B 45 -8.652 -1.829 10.458 1.00 0.00 C ATOM 1356 CZ3 TRP B 45 -7.348 -0.649 8.798 1.00 0.00 C ATOM 1357 CH2 TRP B 45 -8.269 -0.629 9.852 1.00 0.00 C ATOM 0 H TRP B 45 -4.574 -5.763 5.757 1.00 0.00 H new ATOM 0 HA TRP B 45 -6.831 -6.796 7.038 1.00 0.00 H new ATOM 0 HB2 TRP B 45 -5.091 -5.683 8.261 1.00 0.00 H new ATOM 0 HB3 TRP B 45 -5.238 -4.229 7.294 1.00 0.00 H new ATOM 0 HD1 TRP B 45 -7.444 -6.264 9.740 1.00 0.00 H new ATOM 0 HE1 TRP B 45 -8.896 -4.653 11.133 1.00 0.00 H new ATOM 0 HE3 TRP B 45 -6.096 -1.851 7.531 1.00 0.00 H new ATOM 0 HZ2 TRP B 45 -9.373 -1.829 11.263 1.00 0.00 H new ATOM 0 HZ3 TRP B 45 -7.058 0.277 8.324 1.00 0.00 H new ATOM 0 HH2 TRP B 45 -8.681 0.308 10.195 1.00 0.00 H new ATOM 1368 N ARG B 46 -7.501 -4.511 4.869 1.00 0.00 N ATOM 1369 CA ARG B 46 -8.565 -3.751 4.250 1.00 0.00 C ATOM 1370 C ARG B 46 -9.659 -4.721 3.803 1.00 0.00 C ATOM 1371 O ARG B 46 -10.801 -4.604 4.242 1.00 0.00 O ATOM 1372 CB ARG B 46 -7.975 -2.953 3.082 1.00 0.00 C ATOM 1373 CG ARG B 46 -8.753 -1.673 2.760 1.00 0.00 C ATOM 1374 CD ARG B 46 -10.230 -1.917 2.455 1.00 0.00 C ATOM 1375 NE ARG B 46 -10.402 -2.950 1.434 1.00 0.00 N ATOM 1376 CZ ARG B 46 -11.600 -3.433 1.078 1.00 0.00 C ATOM 1377 NH1 ARG B 46 -12.712 -2.972 1.667 1.00 0.00 N ATOM 1378 NH2 ARG B 46 -11.687 -4.378 0.132 1.00 0.00 N ATOM 0 H ARG B 46 -6.650 -4.581 4.311 1.00 0.00 H new ATOM 0 HA ARG B 46 -9.014 -3.042 4.945 1.00 0.00 H new ATOM 0 HB2 ARG B 46 -6.943 -2.692 3.316 1.00 0.00 H new ATOM 0 HB3 ARG B 46 -7.951 -3.586 2.195 1.00 0.00 H new ATOM 0 HG2 ARG B 46 -8.673 -0.987 3.603 1.00 0.00 H new ATOM 0 HG3 ARG B 46 -8.290 -1.182 1.904 1.00 0.00 H new ATOM 0 HD2 ARG B 46 -10.747 -2.216 3.367 1.00 0.00 H new ATOM 0 HD3 ARG B 46 -10.691 -0.989 2.117 1.00 0.00 H new ATOM 0 HE ARG B 46 -9.571 -3.320 0.972 1.00 0.00 H new ATOM 0 HH11 ARG B 46 -12.647 -2.253 2.387 1.00 0.00 H new ATOM 0 HH12 ARG B 46 -13.623 -3.340 1.395 1.00 0.00 H new ATOM 0 HH21 ARG B 46 -10.841 -4.730 -0.317 1.00 0.00 H new ATOM 0 HH22 ARG B 46 -12.599 -4.746 -0.139 1.00 0.00 H new ATOM 1392 N GLU B 47 -9.318 -5.697 2.954 1.00 0.00 N ATOM 1393 CA GLU B 47 -10.308 -6.631 2.448 1.00 0.00 C ATOM 1394 C GLU B 47 -10.662 -7.637 3.539 1.00 0.00 C ATOM 1395 O GLU B 47 -11.778 -8.151 3.561 1.00 0.00 O ATOM 1396 CB GLU B 47 -9.765 -7.315 1.187 1.00 0.00 C ATOM 1397 CG GLU B 47 -8.535 -8.203 1.388 1.00 0.00 C ATOM 1398 CD GLU B 47 -8.844 -9.482 2.156 1.00 0.00 C ATOM 1399 OE1 GLU B 47 -8.181 -9.757 3.154 1.00 0.00 O ATOM 1400 OE2 GLU B 47 -9.853 -10.253 1.657 1.00 0.00 O ATOM 0 H GLU B 47 -8.370 -5.853 2.610 1.00 0.00 H new ATOM 0 HA GLU B 47 -11.222 -6.105 2.173 1.00 0.00 H new ATOM 0 HB2 GLU B 47 -10.561 -7.921 0.754 1.00 0.00 H new ATOM 0 HB3 GLU B 47 -9.518 -6.545 0.456 1.00 0.00 H new ATOM 0 HG2 GLU B 47 -8.117 -8.462 0.415 1.00 0.00 H new ATOM 0 HG3 GLU B 47 -7.771 -7.640 1.923 1.00 0.00 H new ATOM 1408 N ARG B 48 -9.734 -7.900 4.464 1.00 0.00 N ATOM 1409 CA ARG B 48 -10.022 -8.756 5.601 1.00 0.00 C ATOM 1410 C ARG B 48 -11.121 -8.133 6.449 1.00 0.00 C ATOM 1411 O ARG B 48 -11.968 -8.844 6.986 1.00 0.00 O ATOM 1412 CB ARG B 48 -8.760 -8.941 6.440 1.00 0.00 C ATOM 1413 CG ARG B 48 -7.795 -9.929 5.779 1.00 0.00 C ATOM 1414 CD ARG B 48 -6.498 -10.017 6.580 1.00 0.00 C ATOM 1415 NE ARG B 48 -5.566 -10.955 5.957 1.00 0.00 N ATOM 1416 CZ ARG B 48 -4.422 -11.350 6.535 1.00 0.00 C ATOM 1417 NH1 ARG B 48 -4.083 -10.884 7.745 1.00 0.00 N ATOM 1418 NH2 ARG B 48 -3.616 -12.212 5.901 1.00 0.00 N ATOM 0 H ARG B 48 -8.783 -7.531 4.442 1.00 0.00 H new ATOM 0 HA ARG B 48 -10.357 -9.729 5.242 1.00 0.00 H new ATOM 0 HB2 ARG B 48 -8.265 -7.979 6.574 1.00 0.00 H new ATOM 0 HB3 ARG B 48 -9.030 -9.301 7.433 1.00 0.00 H new ATOM 0 HG2 ARG B 48 -8.259 -10.913 5.715 1.00 0.00 H new ATOM 0 HG3 ARG B 48 -7.580 -9.611 4.759 1.00 0.00 H new ATOM 0 HD2 ARG B 48 -6.039 -9.031 6.646 1.00 0.00 H new ATOM 0 HD3 ARG B 48 -6.716 -10.336 7.599 1.00 0.00 H new ATOM 0 HE ARG B 48 -5.797 -11.328 5.036 1.00 0.00 H new ATOM 0 HH11 ARG B 48 -4.696 -10.227 8.229 1.00 0.00 H new ATOM 0 HH12 ARG B 48 -3.212 -11.186 8.182 1.00 0.00 H new ATOM 0 HH21 ARG B 48 -3.873 -12.567 4.980 1.00 0.00 H new ATOM 0 HH22 ARG B 48 -2.746 -12.513 6.339 1.00 0.00 H new ATOM 1432 N GLN B 49 -11.107 -6.806 6.587 1.00 0.00 N ATOM 1433 CA GLN B 49 -12.102 -6.133 7.396 1.00 0.00 C ATOM 1434 C GLN B 49 -13.481 -6.449 6.831 1.00 0.00 C ATOM 1435 O GLN B 49 -14.379 -6.862 7.561 1.00 0.00 O ATOM 1436 CB GLN B 49 -11.831 -4.628 7.379 1.00 0.00 C ATOM 1437 CG GLN B 49 -12.584 -3.907 8.496 1.00 0.00 C ATOM 1438 CD GLN B 49 -14.077 -4.192 8.445 1.00 0.00 C ATOM 1439 OE1 GLN B 49 -14.757 -3.797 7.501 1.00 0.00 O ATOM 1440 NE2 GLN B 49 -14.585 -4.878 9.471 1.00 0.00 N ATOM 0 H GLN B 49 -10.422 -6.189 6.151 1.00 0.00 H new ATOM 0 HA GLN B 49 -12.057 -6.476 8.430 1.00 0.00 H new ATOM 0 HB2 GLN B 49 -10.761 -4.449 7.487 1.00 0.00 H new ATOM 0 HB3 GLN B 49 -12.127 -4.215 6.415 1.00 0.00 H new ATOM 0 HG2 GLN B 49 -12.187 -4.219 9.462 1.00 0.00 H new ATOM 0 HG3 GLN B 49 -12.416 -2.833 8.414 1.00 0.00 H new ATOM 0 HE21 GLN B 49 -13.977 -5.184 10.231 1.00 0.00 H new ATOM 0 HE22 GLN B 49 -15.581 -5.097 9.495 1.00 0.00 H new ATOM 1449 N ARG B 50 -13.635 -6.281 5.515 1.00 0.00 N ATOM 1450 CA ARG B 50 -14.896 -6.536 4.847 1.00 0.00 C ATOM 1451 C ARG B 50 -15.251 -8.015 4.947 1.00 0.00 C ATOM 1452 O ARG B 50 -16.415 -8.353 5.148 1.00 0.00 O ATOM 1453 CB ARG B 50 -14.794 -6.102 3.380 1.00 0.00 C ATOM 1454 CG ARG B 50 -13.720 -6.852 2.577 1.00 0.00 C ATOM 1455 CD ARG B 50 -13.664 -6.354 1.132 1.00 0.00 C ATOM 1456 NE ARG B 50 -14.902 -6.651 0.409 1.00 0.00 N ATOM 1457 CZ ARG B 50 -15.058 -6.397 -0.897 1.00 0.00 C ATOM 1458 NH1 ARG B 50 -14.057 -5.846 -1.597 1.00 0.00 N ATOM 1459 NH2 ARG B 50 -16.214 -6.696 -1.504 1.00 0.00 N ATOM 0 H ARG B 50 -12.890 -5.966 4.894 1.00 0.00 H new ATOM 0 HA ARG B 50 -15.686 -5.962 5.330 1.00 0.00 H new ATOM 0 HB2 ARG B 50 -15.761 -6.251 2.900 1.00 0.00 H new ATOM 0 HB3 ARG B 50 -14.581 -5.034 3.342 1.00 0.00 H new ATOM 0 HG2 ARG B 50 -12.747 -6.716 3.050 1.00 0.00 H new ATOM 0 HG3 ARG B 50 -13.933 -7.921 2.588 1.00 0.00 H new ATOM 0 HD2 ARG B 50 -13.487 -5.278 1.124 1.00 0.00 H new ATOM 0 HD3 ARG B 50 -12.822 -6.819 0.619 1.00 0.00 H new ATOM 0 HE ARG B 50 -15.679 -7.069 0.921 1.00 0.00 H new ATOM 0 HH11 ARG B 50 -13.176 -5.620 -1.135 1.00 0.00 H new ATOM 0 HH12 ARG B 50 -14.176 -5.653 -2.591 1.00 0.00 H new ATOM 0 HH21 ARG B 50 -16.975 -7.117 -0.972 1.00 0.00 H new ATOM 0 HH22 ARG B 50 -16.333 -6.503 -2.498 1.00 0.00 H new ATOM 1473 N ALA B 51 -14.255 -8.893 4.788 1.00 0.00 N ATOM 1474 CA ALA B 51 -14.483 -10.327 4.774 1.00 0.00 C ATOM 1475 C ALA B 51 -15.211 -10.743 6.045 1.00 0.00 C ATOM 1476 O ALA B 51 -16.176 -11.502 5.989 1.00 0.00 O ATOM 1477 CB ALA B 51 -13.143 -11.053 4.676 1.00 0.00 C ATOM 0 H ALA B 51 -13.278 -8.624 4.667 1.00 0.00 H new ATOM 0 HA ALA B 51 -15.097 -10.591 3.913 1.00 0.00 H new ATOM 0 HB1 ALA B 51 -13.312 -12.130 4.665 1.00 0.00 H new ATOM 0 HB2 ALA B 51 -12.635 -10.757 3.758 1.00 0.00 H new ATOM 0 HB3 ALA B 51 -12.524 -10.792 5.534 1.00 0.00 H new ATOM 1483 N ALA B 52 -14.757 -10.230 7.190 1.00 0.00 N ATOM 1484 CA ALA B 52 -15.395 -10.510 8.459 1.00 0.00 C ATOM 1485 C ALA B 52 -16.841 -10.035 8.414 1.00 0.00 C ATOM 1486 O ALA B 52 -17.757 -10.798 8.714 1.00 0.00 O ATOM 1487 CB ALA B 52 -14.636 -9.793 9.572 1.00 0.00 C ATOM 0 H ALA B 52 -13.945 -9.616 7.255 1.00 0.00 H new ATOM 0 HA ALA B 52 -15.382 -11.582 8.653 1.00 0.00 H new ATOM 0 HB1 ALA B 52 -15.113 -10.001 10.530 1.00 0.00 H new ATOM 0 HB2 ALA B 52 -13.605 -10.146 9.596 1.00 0.00 H new ATOM 0 HB3 ALA B 52 -14.647 -8.719 9.387 1.00 0.00 H new ATOM 1493 N ALA B 53 -17.043 -8.771 8.034 1.00 0.00 N ATOM 1494 CA ALA B 53 -18.372 -8.196 7.958 1.00 0.00 C ATOM 1495 C ALA B 53 -19.205 -8.968 6.945 1.00 0.00 C ATOM 1496 O ALA B 53 -20.276 -9.471 7.279 1.00 0.00 O ATOM 1497 CB ALA B 53 -18.260 -6.731 7.547 1.00 0.00 C ATOM 0 H ALA B 53 -16.293 -8.130 7.775 1.00 0.00 H new ATOM 0 HA ALA B 53 -18.860 -8.258 8.931 1.00 0.00 H new ATOM 0 HB1 ALA B 53 -19.256 -6.293 7.488 1.00 0.00 H new ATOM 0 HB2 ALA B 53 -17.669 -6.190 8.286 1.00 0.00 H new ATOM 0 HB3 ALA B 53 -17.775 -6.662 6.573 1.00 0.00 H new ATOM 1503 N ALA B 54 -18.713 -9.061 5.707 1.00 0.00 N ATOM 1504 CA ALA B 54 -19.411 -9.773 4.654 1.00 0.00 C ATOM 1505 C ALA B 54 -19.695 -11.199 5.105 1.00 0.00 C ATOM 1506 O ALA B 54 -20.846 -11.631 5.112 1.00 0.00 O ATOM 1507 CB ALA B 54 -18.546 -9.778 3.397 1.00 0.00 C ATOM 0 H ALA B 54 -17.828 -8.646 5.416 1.00 0.00 H new ATOM 0 HA ALA B 54 -20.358 -9.279 4.436 1.00 0.00 H new ATOM 0 HB1 ALA B 54 -19.065 -10.312 2.601 1.00 0.00 H new ATOM 0 HB2 ALA B 54 -18.356 -8.752 3.082 1.00 0.00 H new ATOM 0 HB3 ALA B 54 -17.599 -10.274 3.609 1.00 0.00 H new ATOM 1513 N ARG B 55 -18.644 -11.928 5.489 1.00 0.00 N ATOM 1514 CA ARG B 55 -18.788 -13.292 5.957 1.00 0.00 C ATOM 1515 C ARG B 55 -19.389 -13.256 7.360 1.00 0.00 C ATOM 1516 O ARG B 55 -18.656 -13.216 8.345 1.00 0.00 O ATOM 1517 CB ARG B 55 -17.408 -13.963 5.915 1.00 0.00 C ATOM 1518 CG ARG B 55 -17.431 -15.498 5.949 1.00 0.00 C ATOM 1519 CD ARG B 55 -17.947 -16.119 7.249 1.00 0.00 C ATOM 1520 NE ARG B 55 -17.249 -15.587 8.421 1.00 0.00 N ATOM 1521 CZ ARG B 55 -17.540 -15.966 9.672 1.00 0.00 C ATOM 1522 NH1 ARG B 55 -18.515 -16.859 9.893 1.00 0.00 N ATOM 1523 NH2 ARG B 55 -16.857 -15.453 10.704 1.00 0.00 N ATOM 1524 OXT ARG B 55 -20.752 -13.270 7.409 1.00 0.00 O ATOM 0 H ARG B 55 -17.683 -11.586 5.482 1.00 0.00 H new ATOM 0 HA ARG B 55 -19.458 -13.877 5.327 1.00 0.00 H new ATOM 0 HB2 ARG B 55 -16.892 -13.642 5.010 1.00 0.00 H new ATOM 0 HB3 ARG B 55 -16.821 -13.605 6.760 1.00 0.00 H new ATOM 0 HG2 ARG B 55 -18.051 -15.853 5.126 1.00 0.00 H new ATOM 0 HG3 ARG B 55 -16.420 -15.864 5.768 1.00 0.00 H new ATOM 0 HD2 ARG B 55 -19.016 -15.927 7.344 1.00 0.00 H new ATOM 0 HD3 ARG B 55 -17.820 -17.201 7.210 1.00 0.00 H new ATOM 0 HE ARG B 55 -16.510 -14.899 8.279 1.00 0.00 H new ATOM 0 HH11 ARG B 55 -19.036 -17.250 9.108 1.00 0.00 H new ATOM 0 HH12 ARG B 55 -18.736 -17.147 10.846 1.00 0.00 H new ATOM 0 HH21 ARG B 55 -16.115 -14.773 10.537 1.00 0.00 H new ATOM 0 HH22 ARG B 55 -17.079 -15.742 11.657 1.00 0.00 H new