USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 221 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: B 34 THR OG1 : rot 107:sc= 1.22 USER MOD Set 1.2: B 36 GLN : amide:sc= 0.937 K(o=2.2,f=-4.3!) USER MOD Single : B 40 ASN : amide:sc= -0.84 K(o=-0.84,f=-2.6!) USER MOD Single : B 49 GLN : amide:sc= -0.101 X(o=-0.1,f=-0.1) USER MOD ----------------------------------------------------------------- ATOM 1106 N ASP B 33 10.126 1.658 7.617 1.00 0.00 N ATOM 1107 CA ASP B 33 8.978 1.406 6.732 1.00 0.00 C ATOM 1108 C ASP B 33 8.743 2.595 5.812 1.00 0.00 C ATOM 1109 O ASP B 33 9.370 3.639 5.984 1.00 0.00 O ATOM 1110 CB ASP B 33 7.729 1.156 7.572 1.00 0.00 C ATOM 1111 CG ASP B 33 7.924 -0.040 8.493 1.00 0.00 C ATOM 1112 OD1 ASP B 33 7.830 0.115 9.709 1.00 0.00 O ATOM 1113 OD2 ASP B 33 8.198 -1.225 7.876 1.00 0.00 O ATOM 0 HA ASP B 33 9.193 0.528 6.123 1.00 0.00 H new ATOM 0 HB2 ASP B 33 7.501 2.042 8.164 1.00 0.00 H new ATOM 0 HB3 ASP B 33 6.875 0.981 6.918 1.00 0.00 H new ATOM 1121 N THR B 34 7.846 2.418 4.834 1.00 0.00 N ATOM 1122 CA THR B 34 7.476 3.442 3.871 1.00 0.00 C ATOM 1123 C THR B 34 5.981 3.337 3.596 1.00 0.00 C ATOM 1124 O THR B 34 5.312 2.457 4.133 1.00 0.00 O ATOM 1125 CB THR B 34 8.272 3.251 2.576 1.00 0.00 C ATOM 1126 OG1 THR B 34 7.978 1.983 2.037 1.00 0.00 O ATOM 1127 CG2 THR B 34 9.779 3.339 2.823 1.00 0.00 C ATOM 0 H THR B 34 7.351 1.537 4.694 1.00 0.00 H new ATOM 0 HA THR B 34 7.704 4.430 4.271 1.00 0.00 H new ATOM 0 HB THR B 34 7.988 4.045 1.886 1.00 0.00 H new ATOM 0 HG1 THR B 34 7.411 2.088 1.244 1.00 0.00 H new ATOM 0 HG21 THR B 34 10.311 3.199 1.882 1.00 0.00 H new ATOM 0 HG22 THR B 34 10.024 4.318 3.236 1.00 0.00 H new ATOM 0 HG23 THR B 34 10.078 2.563 3.528 1.00 0.00 H new ATOM 1135 N ARG B 35 5.453 4.245 2.772 1.00 0.00 N ATOM 1136 CA ARG B 35 4.032 4.295 2.486 1.00 0.00 C ATOM 1137 C ARG B 35 3.586 2.970 1.879 1.00 0.00 C ATOM 1138 O ARG B 35 2.461 2.534 2.110 1.00 0.00 O ATOM 1139 CB ARG B 35 3.743 5.442 1.515 1.00 0.00 C ATOM 1140 CG ARG B 35 4.030 6.809 2.146 1.00 0.00 C ATOM 1141 CD ARG B 35 3.768 7.950 1.162 1.00 0.00 C ATOM 1142 NE ARG B 35 2.343 8.077 0.827 1.00 0.00 N ATOM 1143 CZ ARG B 35 1.726 7.532 -0.236 1.00 0.00 C ATOM 1144 NH1 ARG B 35 2.376 6.727 -1.089 1.00 0.00 N ATOM 1145 NH2 ARG B 35 0.429 7.796 -0.444 1.00 0.00 N ATOM 0 H ARG B 35 6.001 4.958 2.291 1.00 0.00 H new ATOM 0 HA ARG B 35 3.481 4.466 3.411 1.00 0.00 H new ATOM 0 HB2 ARG B 35 4.351 5.321 0.618 1.00 0.00 H new ATOM 0 HB3 ARG B 35 2.700 5.398 1.201 1.00 0.00 H new ATOM 0 HG2 ARG B 35 3.406 6.940 3.030 1.00 0.00 H new ATOM 0 HG3 ARG B 35 5.067 6.846 2.479 1.00 0.00 H new ATOM 0 HD2 ARG B 35 4.124 8.887 1.591 1.00 0.00 H new ATOM 0 HD3 ARG B 35 4.340 7.780 0.250 1.00 0.00 H new ATOM 0 HE ARG B 35 1.767 8.631 1.461 1.00 0.00 H new ATOM 0 HH11 ARG B 35 3.362 6.515 -0.939 1.00 0.00 H new ATOM 0 HH12 ARG B 35 1.884 6.327 -1.888 1.00 0.00 H new ATOM 0 HH21 ARG B 35 -0.077 8.404 0.200 1.00 0.00 H new ATOM 0 HH22 ARG B 35 -0.052 7.389 -1.246 1.00 0.00 H new ATOM 1159 N GLN B 36 4.466 2.327 1.107 1.00 0.00 N ATOM 1160 CA GLN B 36 4.139 1.065 0.469 1.00 0.00 C ATOM 1161 C GLN B 36 3.724 0.054 1.529 1.00 0.00 C ATOM 1162 O GLN B 36 2.674 -0.572 1.409 1.00 0.00 O ATOM 1163 CB GLN B 36 5.354 0.534 -0.299 1.00 0.00 C ATOM 1164 CG GLN B 36 5.698 1.347 -1.552 1.00 0.00 C ATOM 1165 CD GLN B 36 6.230 2.737 -1.229 1.00 0.00 C ATOM 1166 OE1 GLN B 36 6.815 2.955 -0.171 1.00 0.00 O ATOM 1167 NE2 GLN B 36 6.030 3.679 -2.153 1.00 0.00 N ATOM 0 H GLN B 36 5.408 2.666 0.913 1.00 0.00 H new ATOM 0 HA GLN B 36 3.317 1.220 -0.230 1.00 0.00 H new ATOM 0 HB2 GLN B 36 6.218 0.526 0.366 1.00 0.00 H new ATOM 0 HB3 GLN B 36 5.166 -0.500 -0.589 1.00 0.00 H new ATOM 0 HG2 GLN B 36 6.441 0.806 -2.137 1.00 0.00 H new ATOM 0 HG3 GLN B 36 4.808 1.440 -2.175 1.00 0.00 H new ATOM 0 HE21 GLN B 36 5.538 3.450 -3.017 1.00 0.00 H new ATOM 0 HE22 GLN B 36 6.369 4.628 -1.995 1.00 0.00 H new ATOM 1176 N ALA B 37 4.558 -0.112 2.559 1.00 0.00 N ATOM 1177 CA ALA B 37 4.320 -1.090 3.604 1.00 0.00 C ATOM 1178 C ALA B 37 2.939 -0.884 4.213 1.00 0.00 C ATOM 1179 O ALA B 37 2.244 -1.850 4.518 1.00 0.00 O ATOM 1180 CB ALA B 37 5.393 -0.939 4.678 1.00 0.00 C ATOM 0 H ALA B 37 5.413 0.430 2.685 1.00 0.00 H new ATOM 0 HA ALA B 37 4.363 -2.093 3.180 1.00 0.00 H new ATOM 0 HB1 ALA B 37 5.222 -1.670 5.468 1.00 0.00 H new ATOM 0 HB2 ALA B 37 6.376 -1.105 4.236 1.00 0.00 H new ATOM 0 HB3 ALA B 37 5.349 0.066 5.098 1.00 0.00 H new ATOM 1186 N ARG B 38 2.544 0.378 4.393 1.00 0.00 N ATOM 1187 CA ARG B 38 1.279 0.702 5.024 1.00 0.00 C ATOM 1188 C ARG B 38 0.140 0.055 4.247 1.00 0.00 C ATOM 1189 O ARG B 38 -0.572 -0.791 4.781 1.00 0.00 O ATOM 1190 CB ARG B 38 1.095 2.220 5.051 1.00 0.00 C ATOM 1191 CG ARG B 38 1.792 2.899 6.235 1.00 0.00 C ATOM 1192 CD ARG B 38 3.292 2.613 6.280 1.00 0.00 C ATOM 1193 NE ARG B 38 3.963 3.480 7.253 1.00 0.00 N ATOM 1194 CZ ARG B 38 4.257 4.773 7.041 1.00 0.00 C ATOM 1195 NH1 ARG B 38 3.941 5.367 5.882 1.00 0.00 N ATOM 1196 NH2 ARG B 38 4.874 5.477 8.000 1.00 0.00 N ATOM 0 H ARG B 38 3.090 1.190 4.107 1.00 0.00 H new ATOM 0 HA ARG B 38 1.275 0.323 6.046 1.00 0.00 H new ATOM 0 HB2 ARG B 38 1.480 2.641 4.122 1.00 0.00 H new ATOM 0 HB3 ARG B 38 0.030 2.448 5.087 1.00 0.00 H new ATOM 0 HG2 ARG B 38 1.633 3.976 6.176 1.00 0.00 H new ATOM 0 HG3 ARG B 38 1.334 2.560 7.164 1.00 0.00 H new ATOM 0 HD2 ARG B 38 3.459 1.568 6.543 1.00 0.00 H new ATOM 0 HD3 ARG B 38 3.725 2.766 5.291 1.00 0.00 H new ATOM 0 HE ARG B 38 4.224 3.074 8.151 1.00 0.00 H new ATOM 0 HH11 ARG B 38 3.472 4.836 5.148 1.00 0.00 H new ATOM 0 HH12 ARG B 38 4.170 6.350 5.734 1.00 0.00 H new ATOM 0 HH21 ARG B 38 5.117 5.030 8.884 1.00 0.00 H new ATOM 0 HH22 ARG B 38 5.100 6.460 7.846 1.00 0.00 H new ATOM 1210 N ARG B 39 -0.045 0.467 2.990 1.00 0.00 N ATOM 1211 CA ARG B 39 -1.149 -0.019 2.184 1.00 0.00 C ATOM 1212 C ARG B 39 -1.076 -1.537 2.080 1.00 0.00 C ATOM 1213 O ARG B 39 -2.094 -2.213 2.212 1.00 0.00 O ATOM 1214 CB ARG B 39 -1.082 0.604 0.787 1.00 0.00 C ATOM 1215 CG ARG B 39 -1.195 2.132 0.834 1.00 0.00 C ATOM 1216 CD ARG B 39 -1.333 2.726 -0.570 1.00 0.00 C ATOM 1217 NE ARG B 39 -0.213 2.352 -1.439 1.00 0.00 N ATOM 1218 CZ ARG B 39 1.016 2.886 -1.362 1.00 0.00 C ATOM 1219 NH1 ARG B 39 1.299 3.823 -0.447 1.00 0.00 N ATOM 1220 NH2 ARG B 39 1.969 2.479 -2.211 1.00 0.00 N ATOM 0 H ARG B 39 0.560 1.137 2.515 1.00 0.00 H new ATOM 0 HA ARG B 39 -2.091 0.262 2.654 1.00 0.00 H new ATOM 0 HB2 ARG B 39 -0.143 0.324 0.310 1.00 0.00 H new ATOM 0 HB3 ARG B 39 -1.885 0.200 0.171 1.00 0.00 H new ATOM 0 HG2 ARG B 39 -2.057 2.416 1.437 1.00 0.00 H new ATOM 0 HG3 ARG B 39 -0.314 2.549 1.322 1.00 0.00 H new ATOM 0 HD2 ARG B 39 -2.267 2.386 -1.017 1.00 0.00 H new ATOM 0 HD3 ARG B 39 -1.390 3.812 -0.500 1.00 0.00 H new ATOM 0 HE ARG B 39 -0.379 1.639 -2.149 1.00 0.00 H new ATOM 0 HH11 ARG B 39 0.577 4.138 0.201 1.00 0.00 H new ATOM 0 HH12 ARG B 39 2.237 4.221 -0.398 1.00 0.00 H new ATOM 0 HH21 ARG B 39 1.759 1.767 -2.911 1.00 0.00 H new ATOM 0 HH22 ARG B 39 2.905 2.881 -2.158 1.00 0.00 H new ATOM 1234 N ASN B 40 0.124 -2.073 1.844 1.00 0.00 N ATOM 1235 CA ASN B 40 0.314 -3.506 1.716 1.00 0.00 C ATOM 1236 C ASN B 40 -0.219 -4.202 2.961 1.00 0.00 C ATOM 1237 O ASN B 40 -1.145 -5.006 2.874 1.00 0.00 O ATOM 1238 CB ASN B 40 1.801 -3.799 1.529 1.00 0.00 C ATOM 1239 CG ASN B 40 2.327 -3.149 0.256 1.00 0.00 C ATOM 1240 OD1 ASN B 40 1.558 -2.580 -0.515 1.00 0.00 O ATOM 1241 ND2 ASN B 40 3.642 -3.231 0.040 1.00 0.00 N ATOM 0 H ASN B 40 0.978 -1.526 1.738 1.00 0.00 H new ATOM 0 HA ASN B 40 -0.231 -3.880 0.849 1.00 0.00 H new ATOM 0 HB2 ASN B 40 2.360 -3.429 2.389 1.00 0.00 H new ATOM 0 HB3 ASN B 40 1.961 -4.876 1.485 1.00 0.00 H new ATOM 0 HD21 ASN B 40 4.049 -2.810 -0.795 1.00 0.00 H new ATOM 0 HD22 ASN B 40 4.240 -3.714 0.710 1.00 0.00 H new ATOM 1248 N ARG B 41 0.353 -3.882 4.124 1.00 0.00 N ATOM 1249 CA ARG B 41 -0.126 -4.418 5.382 1.00 0.00 C ATOM 1250 C ARG B 41 -1.597 -4.056 5.535 1.00 0.00 C ATOM 1251 O ARG B 41 -2.437 -4.918 5.780 1.00 0.00 O ATOM 1252 CB ARG B 41 0.697 -3.824 6.526 1.00 0.00 C ATOM 1253 CG ARG B 41 0.458 -4.579 7.837 1.00 0.00 C ATOM 1254 CD ARG B 41 1.105 -3.856 9.020 1.00 0.00 C ATOM 1255 NE ARG B 41 2.542 -3.665 8.827 1.00 0.00 N ATOM 1256 CZ ARG B 41 3.315 -3.052 9.735 1.00 0.00 C ATOM 1257 NH1 ARG B 41 2.778 -2.607 10.879 1.00 0.00 N ATOM 1258 NH2 ARG B 41 4.623 -2.883 9.500 1.00 0.00 N ATOM 0 H ARG B 41 1.150 -3.252 4.211 1.00 0.00 H new ATOM 0 HA ARG B 41 -0.020 -5.503 5.403 1.00 0.00 H new ATOM 0 HB2 ARG B 41 1.756 -3.860 6.271 1.00 0.00 H new ATOM 0 HB3 ARG B 41 0.436 -2.774 6.657 1.00 0.00 H new ATOM 0 HG2 ARG B 41 -0.613 -4.680 8.011 1.00 0.00 H new ATOM 0 HG3 ARG B 41 0.864 -5.587 7.758 1.00 0.00 H new ATOM 0 HD2 ARG B 41 0.626 -2.887 9.158 1.00 0.00 H new ATOM 0 HD3 ARG B 41 0.935 -4.429 9.932 1.00 0.00 H new ATOM 0 HE ARG B 41 2.972 -4.011 7.969 1.00 0.00 H new ATOM 0 HH11 ARG B 41 1.782 -2.735 11.058 1.00 0.00 H new ATOM 0 HH12 ARG B 41 3.365 -2.141 11.570 1.00 0.00 H new ATOM 0 HH21 ARG B 41 5.033 -3.221 8.629 1.00 0.00 H new ATOM 0 HH22 ARG B 41 5.209 -2.416 10.192 1.00 0.00 H new ATOM 1272 N ARG B 42 -1.892 -2.763 5.385 1.00 0.00 N ATOM 1273 CA ARG B 42 -3.233 -2.231 5.514 1.00 0.00 C ATOM 1274 C ARG B 42 -4.192 -3.006 4.621 1.00 0.00 C ATOM 1275 O ARG B 42 -5.357 -3.185 4.965 1.00 0.00 O ATOM 1276 CB ARG B 42 -3.205 -0.758 5.119 1.00 0.00 C ATOM 1277 CG ARG B 42 -4.581 -0.132 5.339 1.00 0.00 C ATOM 1278 CD ARG B 42 -4.567 1.339 4.923 1.00 0.00 C ATOM 1279 NE ARG B 42 -5.873 1.961 5.149 1.00 0.00 N ATOM 1280 CZ ARG B 42 -6.332 2.336 6.354 1.00 0.00 C ATOM 1281 NH1 ARG B 42 -5.590 2.159 7.455 1.00 0.00 N ATOM 1282 NH2 ARG B 42 -7.546 2.893 6.457 1.00 0.00 N ATOM 0 H ARG B 42 -1.191 -2.054 5.168 1.00 0.00 H new ATOM 0 HA ARG B 42 -3.579 -2.329 6.543 1.00 0.00 H new ATOM 0 HB2 ARG B 42 -2.457 -0.229 5.709 1.00 0.00 H new ATOM 0 HB3 ARG B 42 -2.914 -0.659 4.073 1.00 0.00 H new ATOM 0 HG2 ARG B 42 -5.331 -0.673 4.762 1.00 0.00 H new ATOM 0 HG3 ARG B 42 -4.864 -0.218 6.388 1.00 0.00 H new ATOM 0 HD2 ARG B 42 -3.803 1.873 5.488 1.00 0.00 H new ATOM 0 HD3 ARG B 42 -4.299 1.420 3.870 1.00 0.00 H new ATOM 0 HE ARG B 42 -6.473 2.120 4.339 1.00 0.00 H new ATOM 0 HH11 ARG B 42 -4.665 1.735 7.384 1.00 0.00 H new ATOM 0 HH12 ARG B 42 -5.950 2.448 8.365 1.00 0.00 H new ATOM 0 HH21 ARG B 42 -8.117 3.030 5.623 1.00 0.00 H new ATOM 0 HH22 ARG B 42 -7.900 3.180 7.370 1.00 0.00 H new ATOM 1296 N ARG B 43 -3.697 -3.471 3.471 1.00 0.00 N ATOM 1297 CA ARG B 43 -4.513 -4.216 2.533 1.00 0.00 C ATOM 1298 C ARG B 43 -5.104 -5.431 3.237 1.00 0.00 C ATOM 1299 O ARG B 43 -6.289 -5.721 3.088 1.00 0.00 O ATOM 1300 CB ARG B 43 -3.638 -4.635 1.349 1.00 0.00 C ATOM 1301 CG ARG B 43 -4.458 -5.283 0.227 1.00 0.00 C ATOM 1302 CD ARG B 43 -3.572 -5.654 -0.963 1.00 0.00 C ATOM 1303 NE ARG B 43 -3.013 -4.468 -1.612 1.00 0.00 N ATOM 1304 CZ ARG B 43 -2.301 -4.526 -2.746 1.00 0.00 C ATOM 1305 NH1 ARG B 43 -2.073 -5.709 -3.333 1.00 0.00 N ATOM 1306 NH2 ARG B 43 -1.818 -3.402 -3.292 1.00 0.00 N ATOM 0 H ARG B 43 -2.730 -3.339 3.174 1.00 0.00 H new ATOM 0 HA ARG B 43 -5.335 -3.603 2.163 1.00 0.00 H new ATOM 0 HB2 ARG B 43 -3.116 -3.762 0.958 1.00 0.00 H new ATOM 0 HB3 ARG B 43 -2.876 -5.335 1.692 1.00 0.00 H new ATOM 0 HG2 ARG B 43 -4.955 -6.176 0.606 1.00 0.00 H new ATOM 0 HG3 ARG B 43 -5.240 -4.597 -0.098 1.00 0.00 H new ATOM 0 HD2 ARG B 43 -2.762 -6.300 -0.626 1.00 0.00 H new ATOM 0 HD3 ARG B 43 -4.155 -6.224 -1.687 1.00 0.00 H new ATOM 0 HE ARG B 43 -3.172 -3.557 -1.182 1.00 0.00 H new ATOM 0 HH11 ARG B 43 -2.441 -6.564 -2.917 1.00 0.00 H new ATOM 0 HH12 ARG B 43 -1.531 -5.754 -4.196 1.00 0.00 H new ATOM 0 HH21 ARG B 43 -1.992 -2.502 -2.845 1.00 0.00 H new ATOM 0 HH22 ARG B 43 -1.276 -3.446 -4.155 1.00 0.00 H new ATOM 1320 N ARG B 44 -4.274 -6.144 4.003 1.00 0.00 N ATOM 1321 CA ARG B 44 -4.705 -7.347 4.689 1.00 0.00 C ATOM 1322 C ARG B 44 -5.798 -6.997 5.689 1.00 0.00 C ATOM 1323 O ARG B 44 -6.831 -7.660 5.736 1.00 0.00 O ATOM 1324 CB ARG B 44 -3.514 -7.974 5.415 1.00 0.00 C ATOM 1325 CG ARG B 44 -2.656 -8.861 4.509 1.00 0.00 C ATOM 1326 CD ARG B 44 -2.152 -8.120 3.272 1.00 0.00 C ATOM 1327 NE ARG B 44 -1.082 -8.867 2.607 1.00 0.00 N ATOM 1328 CZ ARG B 44 -1.279 -9.971 1.869 1.00 0.00 C ATOM 1329 NH1 ARG B 44 -2.512 -10.470 1.699 1.00 0.00 N ATOM 1330 NH2 ARG B 44 -0.234 -10.581 1.293 1.00 0.00 N ATOM 0 H ARG B 44 -3.296 -5.900 4.159 1.00 0.00 H new ATOM 0 HA ARG B 44 -5.098 -8.061 3.965 1.00 0.00 H new ATOM 0 HB2 ARG B 44 -2.892 -7.182 5.832 1.00 0.00 H new ATOM 0 HB3 ARG B 44 -3.879 -8.567 6.254 1.00 0.00 H new ATOM 0 HG2 ARG B 44 -1.804 -9.237 5.075 1.00 0.00 H new ATOM 0 HG3 ARG B 44 -3.239 -9.728 4.197 1.00 0.00 H new ATOM 0 HD2 ARG B 44 -2.977 -7.964 2.577 1.00 0.00 H new ATOM 0 HD3 ARG B 44 -1.787 -7.134 3.559 1.00 0.00 H new ATOM 0 HE ARG B 44 -0.126 -8.527 2.711 1.00 0.00 H new ATOM 0 HH11 ARG B 44 -3.313 -10.010 2.133 1.00 0.00 H new ATOM 0 HH12 ARG B 44 -2.649 -11.309 1.136 1.00 0.00 H new ATOM 0 HH21 ARG B 44 0.707 -10.206 1.416 1.00 0.00 H new ATOM 0 HH22 ARG B 44 -0.379 -11.420 0.731 1.00 0.00 H new ATOM 1344 N TRP B 45 -5.570 -5.954 6.491 1.00 0.00 N ATOM 1345 CA TRP B 45 -6.513 -5.559 7.518 1.00 0.00 C ATOM 1346 C TRP B 45 -7.866 -5.261 6.890 1.00 0.00 C ATOM 1347 O TRP B 45 -8.863 -5.888 7.240 1.00 0.00 O ATOM 1348 CB TRP B 45 -5.982 -4.324 8.234 1.00 0.00 C ATOM 1349 CG TRP B 45 -6.892 -3.747 9.272 1.00 0.00 C ATOM 1350 CD1 TRP B 45 -7.403 -4.420 10.325 1.00 0.00 C ATOM 1351 CD2 TRP B 45 -7.397 -2.385 9.398 1.00 0.00 C ATOM 1352 NE1 TRP B 45 -8.154 -3.571 11.111 1.00 0.00 N ATOM 1353 CE2 TRP B 45 -8.175 -2.295 10.584 1.00 0.00 C ATOM 1354 CE3 TRP B 45 -7.289 -1.220 8.623 1.00 0.00 C ATOM 1355 CZ2 TRP B 45 -8.782 -1.105 10.995 1.00 0.00 C ATOM 1356 CZ3 TRP B 45 -7.875 -0.015 9.036 1.00 0.00 C ATOM 1357 CH2 TRP B 45 -8.618 0.047 10.221 1.00 0.00 C ATOM 0 H TRP B 45 -4.734 -5.371 6.441 1.00 0.00 H new ATOM 0 HA TRP B 45 -6.634 -6.369 8.237 1.00 0.00 H new ATOM 0 HB2 TRP B 45 -5.033 -4.578 8.707 1.00 0.00 H new ATOM 0 HB3 TRP B 45 -5.772 -3.555 7.490 1.00 0.00 H new ATOM 0 HD1 TRP B 45 -7.247 -5.470 10.523 1.00 0.00 H new ATOM 0 HE1 TRP B 45 -8.631 -3.849 11.969 1.00 0.00 H new ATOM 0 HE3 TRP B 45 -6.744 -1.252 7.691 1.00 0.00 H new ATOM 0 HZ2 TRP B 45 -9.371 -1.076 11.900 1.00 0.00 H new ATOM 0 HZ3 TRP B 45 -7.752 0.874 8.434 1.00 0.00 H new ATOM 0 HH2 TRP B 45 -9.062 0.980 10.535 1.00 0.00 H new ATOM 1368 N ARG B 46 -7.904 -4.297 5.970 1.00 0.00 N ATOM 1369 CA ARG B 46 -9.151 -3.898 5.354 1.00 0.00 C ATOM 1370 C ARG B 46 -9.764 -5.099 4.646 1.00 0.00 C ATOM 1371 O ARG B 46 -10.934 -5.414 4.855 1.00 0.00 O ATOM 1372 CB ARG B 46 -8.875 -2.756 4.374 1.00 0.00 C ATOM 1373 CG ARG B 46 -10.166 -2.197 3.764 1.00 0.00 C ATOM 1374 CD ARG B 46 -9.885 -0.967 2.899 1.00 0.00 C ATOM 1375 NE ARG B 46 -8.996 -1.285 1.781 1.00 0.00 N ATOM 1376 CZ ARG B 46 -8.655 -0.388 0.846 1.00 0.00 C ATOM 1377 NH1 ARG B 46 -9.136 0.861 0.909 1.00 0.00 N ATOM 1378 NH2 ARG B 46 -7.832 -0.739 -0.151 1.00 0.00 N ATOM 0 H ARG B 46 -7.085 -3.785 5.642 1.00 0.00 H new ATOM 0 HA ARG B 46 -9.858 -3.547 6.105 1.00 0.00 H new ATOM 0 HB2 ARG B 46 -8.342 -1.957 4.889 1.00 0.00 H new ATOM 0 HB3 ARG B 46 -8.222 -3.112 3.577 1.00 0.00 H new ATOM 0 HG2 ARG B 46 -10.648 -2.966 3.161 1.00 0.00 H new ATOM 0 HG3 ARG B 46 -10.862 -1.933 4.560 1.00 0.00 H new ATOM 0 HD2 ARG B 46 -10.825 -0.569 2.515 1.00 0.00 H new ATOM 0 HD3 ARG B 46 -9.435 -0.186 3.512 1.00 0.00 H new ATOM 0 HE ARG B 46 -8.620 -2.230 1.710 1.00 0.00 H new ATOM 0 HH11 ARG B 46 -9.762 1.129 1.669 1.00 0.00 H new ATOM 0 HH12 ARG B 46 -8.876 1.544 0.197 1.00 0.00 H new ATOM 0 HH21 ARG B 46 -7.465 -1.689 -0.199 1.00 0.00 H new ATOM 0 HH22 ARG B 46 -7.573 -0.056 -0.863 1.00 0.00 H new ATOM 1392 N GLU B 47 -8.968 -5.776 3.815 1.00 0.00 N ATOM 1393 CA GLU B 47 -9.426 -6.954 3.104 1.00 0.00 C ATOM 1394 C GLU B 47 -9.948 -7.974 4.107 1.00 0.00 C ATOM 1395 O GLU B 47 -11.047 -8.500 3.944 1.00 0.00 O ATOM 1396 CB GLU B 47 -8.260 -7.530 2.301 1.00 0.00 C ATOM 1397 CG GLU B 47 -8.687 -8.776 1.525 1.00 0.00 C ATOM 1398 CD GLU B 47 -9.075 -9.907 2.467 1.00 0.00 C ATOM 1399 OE1 GLU B 47 -8.326 -10.199 3.396 1.00 0.00 O ATOM 1400 OE2 GLU B 47 -10.259 -10.528 2.196 1.00 0.00 O ATOM 0 H GLU B 47 -7.999 -5.520 3.623 1.00 0.00 H new ATOM 0 HA GLU B 47 -10.234 -6.697 2.419 1.00 0.00 H new ATOM 0 HB2 GLU B 47 -7.885 -6.777 1.608 1.00 0.00 H new ATOM 0 HB3 GLU B 47 -7.440 -7.780 2.974 1.00 0.00 H new ATOM 0 HG2 GLU B 47 -9.530 -8.533 0.878 1.00 0.00 H new ATOM 0 HG3 GLU B 47 -7.872 -9.102 0.878 1.00 0.00 H new ATOM 1408 N ARG B 48 -9.160 -8.239 5.151 1.00 0.00 N ATOM 1409 CA ARG B 48 -9.532 -9.179 6.191 1.00 0.00 C ATOM 1410 C ARG B 48 -10.884 -8.764 6.765 1.00 0.00 C ATOM 1411 O ARG B 48 -11.829 -9.551 6.757 1.00 0.00 O ATOM 1412 CB ARG B 48 -8.424 -9.178 7.252 1.00 0.00 C ATOM 1413 CG ARG B 48 -8.363 -10.438 8.125 1.00 0.00 C ATOM 1414 CD ARG B 48 -9.598 -10.685 8.992 1.00 0.00 C ATOM 1415 NE ARG B 48 -9.945 -9.513 9.798 1.00 0.00 N ATOM 1416 CZ ARG B 48 -10.969 -9.507 10.663 1.00 0.00 C ATOM 1417 NH1 ARG B 48 -11.725 -10.603 10.815 1.00 0.00 N ATOM 1418 NH2 ARG B 48 -11.236 -8.405 11.377 1.00 0.00 N ATOM 0 H ARG B 48 -8.248 -7.804 5.292 1.00 0.00 H new ATOM 0 HA ARG B 48 -9.634 -10.193 5.805 1.00 0.00 H new ATOM 0 HB2 ARG B 48 -7.463 -9.053 6.753 1.00 0.00 H new ATOM 0 HB3 ARG B 48 -8.562 -8.312 7.899 1.00 0.00 H new ATOM 0 HG2 ARG B 48 -8.213 -11.303 7.478 1.00 0.00 H new ATOM 0 HG3 ARG B 48 -7.490 -10.370 8.774 1.00 0.00 H new ATOM 0 HD2 ARG B 48 -10.442 -10.949 8.354 1.00 0.00 H new ATOM 0 HD3 ARG B 48 -9.416 -11.536 9.649 1.00 0.00 H new ATOM 0 HE ARG B 48 -9.385 -8.667 9.697 1.00 0.00 H new ATOM 0 HH11 ARG B 48 -11.521 -11.442 10.272 1.00 0.00 H new ATOM 0 HH12 ARG B 48 -12.504 -10.598 11.473 1.00 0.00 H new ATOM 0 HH21 ARG B 48 -10.660 -7.571 11.262 1.00 0.00 H new ATOM 0 HH22 ARG B 48 -12.015 -8.400 12.035 1.00 0.00 H new ATOM 1432 N GLN B 49 -10.989 -7.518 7.232 1.00 0.00 N ATOM 1433 CA GLN B 49 -12.229 -7.001 7.777 1.00 0.00 C ATOM 1434 C GLN B 49 -13.331 -7.139 6.734 1.00 0.00 C ATOM 1435 O GLN B 49 -14.475 -7.432 7.072 1.00 0.00 O ATOM 1436 CB GLN B 49 -12.018 -5.535 8.168 1.00 0.00 C ATOM 1437 CG GLN B 49 -13.231 -4.896 8.852 1.00 0.00 C ATOM 1438 CD GLN B 49 -13.556 -5.562 10.183 1.00 0.00 C ATOM 1439 OE1 GLN B 49 -14.634 -6.127 10.348 1.00 0.00 O ATOM 1440 NE2 GLN B 49 -12.621 -5.492 11.133 1.00 0.00 N ATOM 0 H GLN B 49 -10.218 -6.850 7.240 1.00 0.00 H new ATOM 0 HA GLN B 49 -12.526 -7.562 8.663 1.00 0.00 H new ATOM 0 HB2 GLN B 49 -11.159 -5.467 8.835 1.00 0.00 H new ATOM 0 HB3 GLN B 49 -11.773 -4.962 7.274 1.00 0.00 H new ATOM 0 HG2 GLN B 49 -13.038 -3.836 9.015 1.00 0.00 H new ATOM 0 HG3 GLN B 49 -14.096 -4.964 8.192 1.00 0.00 H new ATOM 0 HE21 GLN B 49 -11.741 -5.011 10.948 1.00 0.00 H new ATOM 0 HE22 GLN B 49 -12.787 -5.919 12.044 1.00 0.00 H new ATOM 1449 N ARG B 50 -12.981 -6.932 5.462 1.00 0.00 N ATOM 1450 CA ARG B 50 -13.942 -7.005 4.379 1.00 0.00 C ATOM 1451 C ARG B 50 -14.577 -8.390 4.362 1.00 0.00 C ATOM 1452 O ARG B 50 -15.800 -8.512 4.362 1.00 0.00 O ATOM 1453 CB ARG B 50 -13.220 -6.715 3.061 1.00 0.00 C ATOM 1454 CG ARG B 50 -14.194 -6.597 1.882 1.00 0.00 C ATOM 1455 CD ARG B 50 -13.454 -6.292 0.577 1.00 0.00 C ATOM 1456 NE ARG B 50 -12.780 -4.991 0.617 1.00 0.00 N ATOM 1457 CZ ARG B 50 -13.404 -3.809 0.500 1.00 0.00 C ATOM 1458 NH1 ARG B 50 -14.733 -3.748 0.333 1.00 0.00 N ATOM 1459 NH2 ARG B 50 -12.691 -2.675 0.551 1.00 0.00 N ATOM 0 H ARG B 50 -12.031 -6.712 5.164 1.00 0.00 H new ATOM 0 HA ARG B 50 -14.733 -6.268 4.517 1.00 0.00 H new ATOM 0 HB2 ARG B 50 -12.652 -5.789 3.155 1.00 0.00 H new ATOM 0 HB3 ARG B 50 -12.502 -7.510 2.859 1.00 0.00 H new ATOM 0 HG2 ARG B 50 -14.754 -7.526 1.776 1.00 0.00 H new ATOM 0 HG3 ARG B 50 -14.919 -5.809 2.084 1.00 0.00 H new ATOM 0 HD2 ARG B 50 -12.720 -7.075 0.386 1.00 0.00 H new ATOM 0 HD3 ARG B 50 -14.161 -6.308 -0.253 1.00 0.00 H new ATOM 0 HE ARG B 50 -11.768 -4.984 0.742 1.00 0.00 H new ATOM 0 HH11 ARG B 50 -15.282 -4.607 0.294 1.00 0.00 H new ATOM 0 HH12 ARG B 50 -15.195 -2.843 0.245 1.00 0.00 H new ATOM 0 HH21 ARG B 50 -11.680 -2.714 0.678 1.00 0.00 H new ATOM 0 HH22 ARG B 50 -13.160 -1.773 0.463 1.00 0.00 H new ATOM 1473 N ALA B 51 -13.742 -9.433 4.343 1.00 0.00 N ATOM 1474 CA ALA B 51 -14.220 -10.801 4.293 1.00 0.00 C ATOM 1475 C ALA B 51 -15.173 -11.057 5.452 1.00 0.00 C ATOM 1476 O ALA B 51 -16.274 -11.565 5.250 1.00 0.00 O ATOM 1477 CB ALA B 51 -13.026 -11.749 4.372 1.00 0.00 C ATOM 0 H ALA B 51 -12.726 -9.345 4.362 1.00 0.00 H new ATOM 0 HA ALA B 51 -14.755 -10.971 3.359 1.00 0.00 H new ATOM 0 HB1 ALA B 51 -13.377 -12.780 4.335 1.00 0.00 H new ATOM 0 HB2 ALA B 51 -12.357 -11.563 3.531 1.00 0.00 H new ATOM 0 HB3 ALA B 51 -12.490 -11.582 5.306 1.00 0.00 H new ATOM 1483 N ALA B 52 -14.750 -10.701 6.667 1.00 0.00 N ATOM 1484 CA ALA B 52 -15.563 -10.897 7.850 1.00 0.00 C ATOM 1485 C ALA B 52 -16.908 -10.209 7.667 1.00 0.00 C ATOM 1486 O ALA B 52 -17.953 -10.845 7.786 1.00 0.00 O ATOM 1487 CB ALA B 52 -14.834 -10.318 9.059 1.00 0.00 C ATOM 0 H ALA B 52 -13.842 -10.273 6.849 1.00 0.00 H new ATOM 0 HA ALA B 52 -15.734 -11.962 8.009 1.00 0.00 H new ATOM 0 HB1 ALA B 52 -15.441 -10.462 9.953 1.00 0.00 H new ATOM 0 HB2 ALA B 52 -13.877 -10.825 9.184 1.00 0.00 H new ATOM 0 HB3 ALA B 52 -14.663 -9.253 8.905 1.00 0.00 H new ATOM 1493 N ALA B 53 -16.881 -8.907 7.374 1.00 0.00 N ATOM 1494 CA ALA B 53 -18.096 -8.142 7.177 1.00 0.00 C ATOM 1495 C ALA B 53 -18.921 -8.774 6.065 1.00 0.00 C ATOM 1496 O ALA B 53 -20.093 -9.090 6.261 1.00 0.00 O ATOM 1497 CB ALA B 53 -17.730 -6.706 6.814 1.00 0.00 C ATOM 0 H ALA B 53 -16.023 -8.366 7.269 1.00 0.00 H new ATOM 0 HA ALA B 53 -18.686 -8.140 8.093 1.00 0.00 H new ATOM 0 HB1 ALA B 53 -18.640 -6.125 6.664 1.00 0.00 H new ATOM 0 HB2 ALA B 53 -17.146 -6.264 7.621 1.00 0.00 H new ATOM 0 HB3 ALA B 53 -17.142 -6.701 5.896 1.00 0.00 H new ATOM 1503 N ALA B 54 -18.306 -8.956 4.894 1.00 0.00 N ATOM 1504 CA ALA B 54 -18.984 -9.530 3.749 1.00 0.00 C ATOM 1505 C ALA B 54 -19.564 -10.887 4.121 1.00 0.00 C ATOM 1506 O ALA B 54 -20.754 -11.128 3.930 1.00 0.00 O ATOM 1507 CB ALA B 54 -17.988 -9.677 2.602 1.00 0.00 C ATOM 0 H ALA B 54 -17.331 -8.709 4.722 1.00 0.00 H new ATOM 0 HA ALA B 54 -19.799 -8.877 3.437 1.00 0.00 H new ATOM 0 HB1 ALA B 54 -18.491 -10.108 1.737 1.00 0.00 H new ATOM 0 HB2 ALA B 54 -17.589 -8.697 2.339 1.00 0.00 H new ATOM 0 HB3 ALA B 54 -17.172 -10.330 2.910 1.00 0.00 H new ATOM 1513 N ARG B 55 -18.718 -11.776 4.648 1.00 0.00 N ATOM 1514 CA ARG B 55 -19.140 -13.112 5.022 1.00 0.00 C ATOM 1515 C ARG B 55 -20.298 -13.014 6.006 1.00 0.00 C ATOM 1516 O ARG B 55 -21.410 -13.413 5.667 1.00 0.00 O ATOM 1517 CB ARG B 55 -17.949 -13.845 5.643 1.00 0.00 C ATOM 1518 CG ARG B 55 -18.279 -15.235 6.198 1.00 0.00 C ATOM 1519 CD ARG B 55 -18.953 -16.145 5.171 1.00 0.00 C ATOM 1520 NE ARG B 55 -20.399 -15.925 5.122 1.00 0.00 N ATOM 1521 CZ ARG B 55 -21.196 -16.527 4.228 1.00 0.00 C ATOM 1522 NH1 ARG B 55 -20.677 -17.370 3.326 1.00 0.00 N ATOM 1523 NH2 ARG B 55 -22.514 -16.285 4.237 1.00 0.00 N ATOM 1524 OXT ARG B 55 -19.999 -12.477 7.223 1.00 0.00 O ATOM 0 H ARG B 55 -17.732 -11.585 4.823 1.00 0.00 H new ATOM 0 HA ARG B 55 -19.480 -13.669 4.149 1.00 0.00 H new ATOM 0 HB2 ARG B 55 -17.167 -13.944 4.890 1.00 0.00 H new ATOM 0 HB3 ARG B 55 -17.541 -13.233 6.448 1.00 0.00 H new ATOM 0 HG2 ARG B 55 -17.361 -15.708 6.547 1.00 0.00 H new ATOM 0 HG3 ARG B 55 -18.932 -15.128 7.064 1.00 0.00 H new ATOM 0 HD2 ARG B 55 -18.523 -15.963 4.186 1.00 0.00 H new ATOM 0 HD3 ARG B 55 -18.751 -17.187 5.420 1.00 0.00 H new ATOM 0 HE ARG B 55 -20.819 -15.286 5.797 1.00 0.00 H new ATOM 0 HH11 ARG B 55 -19.674 -17.555 3.319 1.00 0.00 H new ATOM 0 HH12 ARG B 55 -21.285 -17.827 2.646 1.00 0.00 H new ATOM 0 HH21 ARG B 55 -22.910 -15.643 4.924 1.00 0.00 H new ATOM 0 HH22 ARG B 55 -23.121 -16.743 3.557 1.00 0.00 H new