USER MOD reduce.3.24.130724 H: found=0, std=0, add=291, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 291 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 : A 12 CYS SG : rot -10:sc= -9.68! USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 85:sc= 0.00106 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 MET CE :methyl -162:sc= -0.668 (180deg=-0.933) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot -6:sc= 0.821 USER MOD Single : A 34 ASN : amide:sc= -0.582 K(o=-0.58,f=-1.1) USER MOD Single : A 35 ASN : amide:sc= -3.03! C(o=-3!,f=-6.5!) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot 90:sc= 0.489 USER MOD ----------------------------------------------------------------- ATOM 80 N PRO A 9 -9.866 -3.518 -3.112 1.00 0.00 N ATOM 81 CA PRO A 9 -10.280 -4.781 -2.524 1.00 0.00 C ATOM 82 C PRO A 9 -10.031 -4.791 -1.015 1.00 0.00 C ATOM 83 O PRO A 9 -9.068 -4.192 -0.536 1.00 0.00 O ATOM 84 CB PRO A 9 -9.481 -5.840 -3.265 1.00 0.00 C ATOM 85 CG PRO A 9 -8.316 -5.108 -3.911 1.00 0.00 C ATOM 86 CD PRO A 9 -8.613 -3.618 -3.855 1.00 0.00 C ATOM 0 HA PRO A 9 -11.350 -4.963 -2.628 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -9.127 -6.611 -2.581 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -10.094 -6.337 -4.016 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -7.387 -5.332 -3.387 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -8.186 -5.433 -4.943 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -7.812 -3.073 -3.356 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -8.711 -3.196 -4.855 1.00 0.00 H new ATOM 94 N GLU A 10 -10.914 -5.478 -0.306 1.00 0.00 N ATOM 95 CA GLU A 10 -10.803 -5.574 1.140 1.00 0.00 C ATOM 96 C GLU A 10 -9.839 -6.699 1.524 1.00 0.00 C ATOM 97 O GLU A 10 -8.979 -6.517 2.384 1.00 0.00 O ATOM 98 CB GLU A 10 -12.175 -5.784 1.783 1.00 0.00 C ATOM 99 CG GLU A 10 -12.400 -4.796 2.930 1.00 0.00 C ATOM 100 CD GLU A 10 -11.501 -5.127 4.123 1.00 0.00 C ATOM 101 OE1 GLU A 10 -11.946 -5.941 4.960 1.00 0.00 O ATOM 102 OE2 GLU A 10 -10.389 -4.559 4.171 1.00 0.00 O ATOM 0 H GLU A 10 -11.710 -5.974 -0.706 1.00 0.00 H new ATOM 0 HA GLU A 10 -10.402 -4.633 1.518 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -12.955 -5.659 1.032 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -12.253 -6.805 2.157 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -12.196 -3.782 2.587 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -13.445 -4.824 3.239 1.00 0.00 H new ATOM 109 N ASP A 11 -10.015 -7.836 0.867 1.00 0.00 N ATOM 110 CA ASP A 11 -9.172 -8.990 1.129 1.00 0.00 C ATOM 111 C ASP A 11 -7.704 -8.557 1.116 1.00 0.00 C ATOM 112 O ASP A 11 -6.960 -8.845 2.052 1.00 0.00 O ATOM 113 CB ASP A 11 -9.358 -10.063 0.055 1.00 0.00 C ATOM 114 CG ASP A 11 -10.428 -11.111 0.367 1.00 0.00 C ATOM 115 OD1 ASP A 11 -10.715 -11.288 1.571 1.00 0.00 O ATOM 116 OD2 ASP A 11 -10.936 -11.711 -0.605 1.00 0.00 O ATOM 0 H ASP A 11 -10.729 -7.983 0.154 1.00 0.00 H new ATOM 0 HA ASP A 11 -9.452 -9.399 2.100 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -9.613 -9.574 -0.885 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -8.406 -10.572 -0.098 1.00 0.00 H new ATOM 121 N CYS A 12 -7.332 -7.873 0.044 1.00 0.00 N ATOM 122 CA CYS A 12 -5.967 -7.397 -0.104 1.00 0.00 C ATOM 123 C CYS A 12 -5.607 -6.576 1.136 1.00 0.00 C ATOM 124 O CYS A 12 -4.657 -6.901 1.846 1.00 0.00 O ATOM 125 CB CYS A 12 -5.784 -6.595 -1.394 1.00 0.00 C ATOM 126 SG CYS A 12 -4.027 -6.122 -1.592 1.00 0.00 S ATOM 0 H CYS A 12 -7.952 -7.637 -0.731 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.289 -8.247 -0.184 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -6.108 -7.187 -2.250 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -6.409 -5.702 -1.369 1.00 0.00 H new ATOM 0 HG CYS A 12 -3.380 -6.387 -0.496 1.00 0.00 H new ATOM 132 N VAL A 13 -6.386 -5.527 1.358 1.00 0.00 N ATOM 133 CA VAL A 13 -6.162 -4.657 2.499 1.00 0.00 C ATOM 134 C VAL A 13 -5.798 -5.506 3.719 1.00 0.00 C ATOM 135 O VAL A 13 -4.760 -5.290 4.342 1.00 0.00 O ATOM 136 CB VAL A 13 -7.388 -3.771 2.731 1.00 0.00 C ATOM 137 CG1 VAL A 13 -7.349 -3.135 4.122 1.00 0.00 C ATOM 138 CG2 VAL A 13 -7.506 -2.703 1.642 1.00 0.00 C ATOM 0 H VAL A 13 -7.173 -5.260 0.766 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.324 -3.986 2.309 1.00 0.00 H new ATOM 0 HB VAL A 13 -8.274 -4.403 2.677 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -8.231 -2.510 4.261 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -7.335 -3.918 4.880 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -6.452 -2.523 4.217 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -8.385 -2.087 1.830 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -6.615 -2.075 1.650 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -7.602 -3.185 0.669 1.00 0.00 H new ATOM 148 N THR A 14 -6.673 -6.453 4.023 1.00 0.00 N ATOM 149 CA THR A 14 -6.457 -7.336 5.157 1.00 0.00 C ATOM 150 C THR A 14 -5.091 -8.017 5.050 1.00 0.00 C ATOM 151 O THR A 14 -4.225 -7.815 5.899 1.00 0.00 O ATOM 152 CB THR A 14 -7.625 -8.322 5.217 1.00 0.00 C ATOM 153 OG1 THR A 14 -8.709 -7.547 5.720 1.00 0.00 O ATOM 154 CG2 THR A 14 -7.420 -9.408 6.276 1.00 0.00 C ATOM 0 H THR A 14 -7.533 -6.628 3.504 1.00 0.00 H new ATOM 0 HA THR A 14 -6.435 -6.779 6.094 1.00 0.00 H new ATOM 0 HB THR A 14 -7.757 -8.787 4.240 1.00 0.00 H new ATOM 0 HG1 THR A 14 -9.509 -8.109 5.789 1.00 0.00 H new ATOM 0 HG21 THR A 14 -8.277 -10.081 6.277 1.00 0.00 H new ATOM 0 HG22 THR A 14 -6.516 -9.972 6.048 1.00 0.00 H new ATOM 0 HG23 THR A 14 -7.321 -8.945 7.258 1.00 0.00 H new ATOM 162 N THR A 15 -4.942 -8.810 3.999 1.00 0.00 N ATOM 163 CA THR A 15 -3.696 -9.522 3.770 1.00 0.00 C ATOM 164 C THR A 15 -2.501 -8.629 4.111 1.00 0.00 C ATOM 165 O THR A 15 -1.635 -9.017 4.893 1.00 0.00 O ATOM 166 CB THR A 15 -3.692 -10.015 2.322 1.00 0.00 C ATOM 167 OG1 THR A 15 -4.623 -11.094 2.321 1.00 0.00 O ATOM 168 CG2 THR A 15 -2.365 -10.667 1.929 1.00 0.00 C ATOM 0 H THR A 15 -5.663 -8.975 3.297 1.00 0.00 H new ATOM 0 HA THR A 15 -3.611 -10.390 4.424 1.00 0.00 H new ATOM 0 HB THR A 15 -3.897 -9.179 1.653 1.00 0.00 H new ATOM 0 HG1 THR A 15 -5.530 -10.743 2.198 1.00 0.00 H new ATOM 0 HG21 THR A 15 -2.416 -10.999 0.892 1.00 0.00 H new ATOM 0 HG22 THR A 15 -1.557 -9.943 2.039 1.00 0.00 H new ATOM 0 HG23 THR A 15 -2.175 -11.524 2.575 1.00 0.00 H new ATOM 176 N ILE A 16 -2.493 -7.450 3.507 1.00 0.00 N ATOM 177 CA ILE A 16 -1.419 -6.499 3.736 1.00 0.00 C ATOM 178 C ILE A 16 -1.269 -6.257 5.240 1.00 0.00 C ATOM 179 O ILE A 16 -0.283 -6.676 5.844 1.00 0.00 O ATOM 180 CB ILE A 16 -1.653 -5.220 2.929 1.00 0.00 C ATOM 181 CG1 ILE A 16 -1.402 -5.460 1.439 1.00 0.00 C ATOM 182 CG2 ILE A 16 -0.811 -4.065 3.474 1.00 0.00 C ATOM 183 CD1 ILE A 16 -2.044 -4.359 0.591 1.00 0.00 C ATOM 0 H ILE A 16 -3.214 -7.132 2.859 1.00 0.00 H new ATOM 0 HA ILE A 16 -0.471 -6.904 3.381 1.00 0.00 H new ATOM 0 HB ILE A 16 -2.699 -4.933 3.038 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -0.329 -5.493 1.248 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -1.807 -6.430 1.150 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -0.997 -3.169 2.882 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -1.081 -3.876 4.513 1.00 0.00 H new ATOM 0 HG23 ILE A 16 0.246 -4.326 3.416 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -1.851 -4.553 -0.464 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -3.120 -4.345 0.766 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -1.619 -3.394 0.866 1.00 0.00 H new ATOM 195 N VAL A 17 -2.263 -5.584 5.800 1.00 0.00 N ATOM 196 CA VAL A 17 -2.255 -5.282 7.222 1.00 0.00 C ATOM 197 C VAL A 17 -1.833 -6.529 8.001 1.00 0.00 C ATOM 198 O VAL A 17 -1.021 -6.445 8.921 1.00 0.00 O ATOM 199 CB VAL A 17 -3.621 -4.743 7.650 1.00 0.00 C ATOM 200 CG1 VAL A 17 -3.664 -4.496 9.160 1.00 0.00 C ATOM 201 CG2 VAL A 17 -3.976 -3.472 6.876 1.00 0.00 C ATOM 0 H VAL A 17 -3.079 -5.239 5.295 1.00 0.00 H new ATOM 0 HA VAL A 17 -1.529 -4.500 7.443 1.00 0.00 H new ATOM 0 HB VAL A 17 -4.369 -5.499 7.413 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -4.646 -4.113 9.438 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -3.477 -5.431 9.687 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -2.900 -3.767 9.431 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -4.952 -3.110 7.199 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -3.223 -2.707 7.067 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -4.006 -3.692 5.809 1.00 0.00 H new ATOM 211 N SER A 18 -2.404 -7.657 7.604 1.00 0.00 N ATOM 212 CA SER A 18 -2.097 -8.920 8.254 1.00 0.00 C ATOM 213 C SER A 18 -0.583 -9.080 8.399 1.00 0.00 C ATOM 214 O SER A 18 -0.101 -9.561 9.423 1.00 0.00 O ATOM 215 CB SER A 18 -2.683 -10.098 7.473 1.00 0.00 C ATOM 216 OG SER A 18 -3.814 -10.664 8.128 1.00 0.00 O ATOM 0 H SER A 18 -3.077 -7.723 6.841 1.00 0.00 H new ATOM 0 HA SER A 18 -2.551 -8.914 9.245 1.00 0.00 H new ATOM 0 HB2 SER A 18 -2.971 -9.764 6.476 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.918 -10.864 7.344 1.00 0.00 H new ATOM 0 HG SER A 18 -4.159 -11.412 7.597 1.00 0.00 H new ATOM 222 N MET A 19 0.126 -8.666 7.359 1.00 0.00 N ATOM 223 CA MET A 19 1.576 -8.758 7.357 1.00 0.00 C ATOM 224 C MET A 19 2.185 -7.823 8.404 1.00 0.00 C ATOM 225 O MET A 19 3.281 -8.075 8.904 1.00 0.00 O ATOM 226 CB MET A 19 2.110 -8.389 5.972 1.00 0.00 C ATOM 227 CG MET A 19 1.230 -8.982 4.869 1.00 0.00 C ATOM 228 SD MET A 19 2.248 -9.581 3.531 1.00 0.00 S ATOM 229 CE MET A 19 1.506 -8.708 2.163 1.00 0.00 C ATOM 0 H MET A 19 -0.277 -8.266 6.512 1.00 0.00 H new ATOM 0 HA MET A 19 1.857 -9.782 7.603 1.00 0.00 H new ATOM 0 HB2 MET A 19 2.146 -7.304 5.869 1.00 0.00 H new ATOM 0 HB3 MET A 19 3.131 -8.754 5.863 1.00 0.00 H new ATOM 0 HG2 MET A 19 0.628 -9.797 5.271 1.00 0.00 H new ATOM 0 HG3 MET A 19 0.537 -8.226 4.499 1.00 0.00 H new ATOM 0 HE1 MET A 19 1.791 -9.189 1.227 1.00 0.00 H new ATOM 0 HE2 MET A 19 0.421 -8.727 2.265 1.00 0.00 H new ATOM 0 HE3 MET A 19 1.852 -7.674 2.160 1.00 0.00 H new ATOM 239 N GLY A 20 1.449 -6.764 8.706 1.00 0.00 N ATOM 240 CA GLY A 20 1.902 -5.790 9.684 1.00 0.00 C ATOM 241 C GLY A 20 2.135 -4.425 9.033 1.00 0.00 C ATOM 242 O GLY A 20 3.003 -3.668 9.463 1.00 0.00 O ATOM 0 H GLY A 20 0.541 -6.559 8.290 1.00 0.00 H new ATOM 0 HA2 GLY A 20 1.162 -5.696 10.478 1.00 0.00 H new ATOM 0 HA3 GLY A 20 2.825 -6.138 10.148 1.00 0.00 H new ATOM 246 N PHE A 21 1.343 -4.153 8.006 1.00 0.00 N ATOM 247 CA PHE A 21 1.451 -2.893 7.291 1.00 0.00 C ATOM 248 C PHE A 21 0.327 -1.936 7.693 1.00 0.00 C ATOM 249 O PHE A 21 -0.678 -2.358 8.262 1.00 0.00 O ATOM 250 CB PHE A 21 1.325 -3.212 5.800 1.00 0.00 C ATOM 251 CG PHE A 21 2.532 -3.950 5.217 1.00 0.00 C ATOM 252 CD1 PHE A 21 3.736 -3.323 5.132 1.00 0.00 C ATOM 253 CD2 PHE A 21 2.402 -5.232 4.784 1.00 0.00 C ATOM 254 CE1 PHE A 21 4.857 -4.007 4.591 1.00 0.00 C ATOM 255 CE2 PHE A 21 3.522 -5.917 4.244 1.00 0.00 C ATOM 256 CZ PHE A 21 4.726 -5.290 4.159 1.00 0.00 C ATOM 0 H PHE A 21 0.624 -4.784 7.652 1.00 0.00 H new ATOM 0 HA PHE A 21 2.401 -2.413 7.525 1.00 0.00 H new ATOM 0 HB2 PHE A 21 0.432 -3.817 5.643 1.00 0.00 H new ATOM 0 HB3 PHE A 21 1.181 -2.282 5.251 1.00 0.00 H new ATOM 0 HD1 PHE A 21 3.840 -2.305 5.476 1.00 0.00 H new ATOM 0 HD2 PHE A 21 1.446 -5.730 4.851 1.00 0.00 H new ATOM 0 HE1 PHE A 21 5.813 -3.509 4.523 1.00 0.00 H new ATOM 0 HE2 PHE A 21 3.418 -6.936 3.901 1.00 0.00 H new ATOM 0 HZ PHE A 21 5.578 -5.811 3.748 1.00 0.00 H new ATOM 266 N SER A 22 0.534 -0.666 7.379 1.00 0.00 N ATOM 267 CA SER A 22 -0.450 0.354 7.700 1.00 0.00 C ATOM 268 C SER A 22 -1.624 0.275 6.722 1.00 0.00 C ATOM 269 O SER A 22 -1.429 0.045 5.530 1.00 0.00 O ATOM 270 CB SER A 22 0.174 1.751 7.669 1.00 0.00 C ATOM 271 OG SER A 22 1.522 1.744 8.129 1.00 0.00 O ATOM 0 H SER A 22 1.369 -0.320 6.906 1.00 0.00 H new ATOM 0 HA SER A 22 -0.815 0.171 8.711 1.00 0.00 H new ATOM 0 HB2 SER A 22 0.140 2.141 6.652 1.00 0.00 H new ATOM 0 HB3 SER A 22 -0.417 2.426 8.288 1.00 0.00 H new ATOM 0 HG SER A 22 1.885 2.654 8.092 1.00 0.00 H new ATOM 277 N ARG A 23 -2.818 0.471 7.263 1.00 0.00 N ATOM 278 CA ARG A 23 -4.023 0.424 6.453 1.00 0.00 C ATOM 279 C ARG A 23 -3.898 1.375 5.261 1.00 0.00 C ATOM 280 O ARG A 23 -4.141 0.982 4.121 1.00 0.00 O ATOM 281 CB ARG A 23 -5.255 0.808 7.276 1.00 0.00 C ATOM 282 CG ARG A 23 -6.542 0.530 6.498 1.00 0.00 C ATOM 283 CD ARG A 23 -7.686 1.416 6.995 1.00 0.00 C ATOM 284 NE ARG A 23 -8.759 0.579 7.576 1.00 0.00 N ATOM 285 CZ ARG A 23 -9.657 -0.101 6.851 1.00 0.00 C ATOM 286 NH1 ARG A 23 -9.617 -0.048 5.512 1.00 0.00 N ATOM 287 NH2 ARG A 23 -10.596 -0.835 7.464 1.00 0.00 N ATOM 0 H ARG A 23 -2.976 0.663 8.252 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.143 -0.599 6.096 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.262 0.247 8.210 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -5.206 1.865 7.539 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -6.375 0.708 5.436 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -6.817 -0.519 6.606 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -7.315 2.117 7.743 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -8.082 2.009 6.171 1.00 0.00 H new ATOM 0 HE ARG A 23 -8.819 0.516 8.592 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -8.903 0.510 5.045 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -10.301 -0.566 4.960 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -10.627 -0.876 8.483 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -11.280 -1.353 6.912 1.00 0.00 H new ATOM 301 N ASP A 24 -3.520 2.608 5.565 1.00 0.00 N ATOM 302 CA ASP A 24 -3.360 3.618 4.533 1.00 0.00 C ATOM 303 C ASP A 24 -2.411 3.093 3.454 1.00 0.00 C ATOM 304 O ASP A 24 -2.727 3.144 2.266 1.00 0.00 O ATOM 305 CB ASP A 24 -2.758 4.902 5.107 1.00 0.00 C ATOM 306 CG ASP A 24 -2.363 5.953 4.068 1.00 0.00 C ATOM 307 OD1 ASP A 24 -2.839 5.822 2.919 1.00 0.00 O ATOM 308 OD2 ASP A 24 -1.594 6.863 4.445 1.00 0.00 O ATOM 0 H ASP A 24 -3.320 2.930 6.512 1.00 0.00 H new ATOM 0 HA ASP A 24 -4.345 3.835 4.119 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -3.477 5.346 5.795 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -1.876 4.642 5.692 1.00 0.00 H new ATOM 313 N GLN A 25 -1.268 2.600 3.906 1.00 0.00 N ATOM 314 CA GLN A 25 -0.271 2.065 2.994 1.00 0.00 C ATOM 315 C GLN A 25 -0.917 1.077 2.021 1.00 0.00 C ATOM 316 O GLN A 25 -0.744 1.192 0.808 1.00 0.00 O ATOM 317 CB GLN A 25 0.878 1.408 3.761 1.00 0.00 C ATOM 318 CG GLN A 25 1.754 2.459 4.445 1.00 0.00 C ATOM 319 CD GLN A 25 3.174 2.446 3.875 1.00 0.00 C ATOM 320 OE1 GLN A 25 3.558 3.285 3.078 1.00 0.00 O ATOM 321 NE2 GLN A 25 3.928 1.448 4.327 1.00 0.00 N ATOM 0 H GLN A 25 -1.010 2.560 4.892 1.00 0.00 H new ATOM 0 HA GLN A 25 0.146 2.891 2.418 1.00 0.00 H new ATOM 0 HB2 GLN A 25 0.476 0.723 4.508 1.00 0.00 H new ATOM 0 HB3 GLN A 25 1.484 0.814 3.077 1.00 0.00 H new ATOM 0 HG2 GLN A 25 1.314 3.447 4.311 1.00 0.00 H new ATOM 0 HG3 GLN A 25 1.787 2.267 5.518 1.00 0.00 H new ATOM 0 HE21 GLN A 25 3.543 0.780 4.994 1.00 0.00 H new ATOM 0 HE22 GLN A 25 4.891 1.351 4.006 1.00 0.00 H new ATOM 330 N ALA A 26 -1.647 0.129 2.589 1.00 0.00 N ATOM 331 CA ALA A 26 -2.320 -0.879 1.787 1.00 0.00 C ATOM 332 C ALA A 26 -3.241 -0.190 0.778 1.00 0.00 C ATOM 333 O ALA A 26 -3.291 -0.578 -0.388 1.00 0.00 O ATOM 334 CB ALA A 26 -3.077 -1.841 2.705 1.00 0.00 C ATOM 0 H ALA A 26 -1.787 0.037 3.595 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.596 -1.468 1.224 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -3.582 -2.597 2.103 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -2.374 -2.326 3.382 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.815 -1.286 3.284 1.00 0.00 H new ATOM 340 N LEU A 27 -3.947 0.821 1.263 1.00 0.00 N ATOM 341 CA LEU A 27 -4.864 1.567 0.419 1.00 0.00 C ATOM 342 C LEU A 27 -4.072 2.281 -0.679 1.00 0.00 C ATOM 343 O LEU A 27 -4.314 2.063 -1.865 1.00 0.00 O ATOM 344 CB LEU A 27 -5.727 2.506 1.264 1.00 0.00 C ATOM 345 CG LEU A 27 -6.816 1.838 2.106 1.00 0.00 C ATOM 346 CD1 LEU A 27 -7.203 2.717 3.298 1.00 0.00 C ATOM 347 CD2 LEU A 27 -8.028 1.473 1.246 1.00 0.00 C ATOM 0 H LEU A 27 -3.902 1.141 2.231 1.00 0.00 H new ATOM 0 HA LEU A 27 -5.561 0.891 -0.077 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -5.073 3.067 1.931 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -6.201 3.229 0.600 1.00 0.00 H new ATOM 0 HG LEU A 27 -6.415 0.908 2.508 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -7.979 2.220 3.880 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -6.328 2.884 3.926 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -7.578 3.675 2.937 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -8.787 1.000 1.869 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -8.440 2.376 0.796 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -7.722 0.783 0.460 1.00 0.00 H new ATOM 359 N LYS A 28 -3.143 3.120 -0.244 1.00 0.00 N ATOM 360 CA LYS A 28 -2.315 3.867 -1.175 1.00 0.00 C ATOM 361 C LYS A 28 -1.670 2.899 -2.168 1.00 0.00 C ATOM 362 O LYS A 28 -1.867 3.020 -3.376 1.00 0.00 O ATOM 363 CB LYS A 28 -1.306 4.733 -0.418 1.00 0.00 C ATOM 364 CG LYS A 28 -1.664 6.217 -0.530 1.00 0.00 C ATOM 365 CD LYS A 28 -0.722 6.937 -1.497 1.00 0.00 C ATOM 366 CE LYS A 28 0.360 7.706 -0.737 1.00 0.00 C ATOM 367 NZ LYS A 28 1.555 7.897 -1.589 1.00 0.00 N ATOM 0 H LYS A 28 -2.946 3.299 0.741 1.00 0.00 H new ATOM 0 HA LYS A 28 -2.925 4.560 -1.755 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -1.284 4.439 0.631 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -0.306 4.565 -0.817 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -2.693 6.322 -0.874 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -1.607 6.684 0.453 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -0.257 6.212 -2.165 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -1.292 7.625 -2.121 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -0.028 8.675 -0.421 1.00 0.00 H new ATOM 0 HE3 LYS A 28 0.634 7.162 0.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 2.280 8.421 -1.058 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 1.933 6.970 -1.869 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 1.293 8.435 -2.439 1.00 0.00 H new ATOM 381 N ALA A 29 -0.912 1.959 -1.622 1.00 0.00 N ATOM 382 CA ALA A 29 -0.237 0.970 -2.446 1.00 0.00 C ATOM 383 C ALA A 29 -1.204 0.456 -3.514 1.00 0.00 C ATOM 384 O ALA A 29 -0.925 0.556 -4.708 1.00 0.00 O ATOM 385 CB ALA A 29 0.300 -0.154 -1.557 1.00 0.00 C ATOM 0 H ALA A 29 -0.750 1.861 -0.620 1.00 0.00 H new ATOM 0 HA ALA A 29 0.615 1.416 -2.960 1.00 0.00 H new ATOM 0 HB1 ALA A 29 0.806 -0.896 -2.175 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.004 0.258 -0.835 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.528 -0.626 -1.028 1.00 0.00 H new ATOM 391 N LEU A 30 -2.321 -0.082 -3.047 1.00 0.00 N ATOM 392 CA LEU A 30 -3.330 -0.611 -3.948 1.00 0.00 C ATOM 393 C LEU A 30 -3.597 0.404 -5.061 1.00 0.00 C ATOM 394 O LEU A 30 -3.314 0.140 -6.228 1.00 0.00 O ATOM 395 CB LEU A 30 -4.584 -1.014 -3.169 1.00 0.00 C ATOM 396 CG LEU A 30 -4.579 -2.422 -2.571 1.00 0.00 C ATOM 397 CD1 LEU A 30 -5.712 -2.592 -1.558 1.00 0.00 C ATOM 398 CD2 LEU A 30 -4.628 -3.485 -3.670 1.00 0.00 C ATOM 0 H LEU A 30 -2.549 -0.163 -2.056 1.00 0.00 H new ATOM 0 HA LEU A 30 -2.973 -1.523 -4.427 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -4.731 -0.298 -2.360 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -5.444 -0.926 -3.833 1.00 0.00 H new ATOM 0 HG LEU A 30 -3.642 -2.560 -2.031 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -5.685 -3.602 -1.148 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -5.590 -1.870 -0.751 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -6.669 -2.426 -2.052 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -4.623 -4.477 -3.218 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -5.537 -3.359 -4.258 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -3.759 -3.378 -4.319 1.00 0.00 H new ATOM 410 N ARG A 31 -4.139 1.545 -4.660 1.00 0.00 N ATOM 411 CA ARG A 31 -4.447 2.602 -5.609 1.00 0.00 C ATOM 412 C ARG A 31 -3.201 2.970 -6.416 1.00 0.00 C ATOM 413 O ARG A 31 -3.305 3.554 -7.494 1.00 0.00 O ATOM 414 CB ARG A 31 -4.970 3.849 -4.894 1.00 0.00 C ATOM 415 CG ARG A 31 -6.138 4.472 -5.661 1.00 0.00 C ATOM 416 CD ARG A 31 -6.342 5.933 -5.257 1.00 0.00 C ATOM 417 NE ARG A 31 -7.705 6.122 -4.713 1.00 0.00 N ATOM 418 CZ ARG A 31 -8.821 6.103 -5.455 1.00 0.00 C ATOM 419 NH1 ARG A 31 -8.741 5.903 -6.778 1.00 0.00 N ATOM 420 NH2 ARG A 31 -10.015 6.283 -4.876 1.00 0.00 N ATOM 0 H ARG A 31 -4.373 1.761 -3.691 1.00 0.00 H new ATOM 0 HA ARG A 31 -5.222 2.230 -6.280 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -5.291 3.587 -3.886 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -4.166 4.578 -4.793 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -5.948 4.410 -6.733 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -7.049 3.906 -5.466 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -5.601 6.219 -4.511 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -6.193 6.582 -6.120 1.00 0.00 H new ATOM 0 HE ARG A 31 -7.801 6.277 -3.709 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -7.832 5.765 -7.219 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -9.590 5.888 -7.344 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -10.076 6.435 -3.869 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -10.864 6.268 -5.442 1.00 0.00 H new ATOM 434 N ALA A 32 -2.050 2.613 -5.865 1.00 0.00 N ATOM 435 CA ALA A 32 -0.786 2.899 -6.520 1.00 0.00 C ATOM 436 C ALA A 32 -0.537 1.859 -7.615 1.00 0.00 C ATOM 437 O ALA A 32 0.289 2.071 -8.502 1.00 0.00 O ATOM 438 CB ALA A 32 0.335 2.927 -5.479 1.00 0.00 C ATOM 0 H ALA A 32 -1.967 2.128 -4.972 1.00 0.00 H new ATOM 0 HA ALA A 32 -0.814 3.879 -6.995 1.00 0.00 H new ATOM 0 HB1 ALA A 32 1.283 3.142 -5.971 1.00 0.00 H new ATOM 0 HB2 ALA A 32 0.126 3.701 -4.740 1.00 0.00 H new ATOM 0 HB3 ALA A 32 0.395 1.958 -4.983 1.00 0.00 H new ATOM 444 N THR A 33 -1.268 0.758 -7.518 1.00 0.00 N ATOM 445 CA THR A 33 -1.137 -0.315 -8.489 1.00 0.00 C ATOM 446 C THR A 33 -2.500 -0.653 -9.096 1.00 0.00 C ATOM 447 O THR A 33 -2.807 -1.821 -9.330 1.00 0.00 O ATOM 448 CB THR A 33 -0.470 -1.504 -7.793 1.00 0.00 C ATOM 449 OG1 THR A 33 -1.365 -1.833 -6.734 1.00 0.00 O ATOM 450 CG2 THR A 33 0.825 -1.112 -7.079 1.00 0.00 C ATOM 0 H THR A 33 -1.953 0.586 -6.782 1.00 0.00 H new ATOM 0 HA THR A 33 -0.508 -0.016 -9.327 1.00 0.00 H new ATOM 0 HB THR A 33 -0.259 -2.283 -8.526 1.00 0.00 H new ATOM 0 HG1 THR A 33 -2.077 -1.161 -6.686 1.00 0.00 H new ATOM 0 HG21 THR A 33 1.258 -1.991 -6.602 1.00 0.00 H new ATOM 0 HG22 THR A 33 1.532 -0.707 -7.803 1.00 0.00 H new ATOM 0 HG23 THR A 33 0.609 -0.358 -6.322 1.00 0.00 H new ATOM 458 N ASN A 34 -3.281 0.390 -9.335 1.00 0.00 N ATOM 459 CA ASN A 34 -4.604 0.219 -9.911 1.00 0.00 C ATOM 460 C ASN A 34 -5.417 -0.737 -9.035 1.00 0.00 C ATOM 461 O ASN A 34 -6.412 -1.302 -9.485 1.00 0.00 O ATOM 462 CB ASN A 34 -4.519 -0.384 -11.315 1.00 0.00 C ATOM 463 CG ASN A 34 -5.874 -0.316 -12.023 1.00 0.00 C ATOM 464 OD1 ASN A 34 -6.609 0.653 -11.921 1.00 0.00 O ATOM 465 ND2 ASN A 34 -6.161 -1.395 -12.745 1.00 0.00 N ATOM 0 H ASN A 34 -3.023 1.357 -9.140 1.00 0.00 H new ATOM 0 HA ASN A 34 -5.077 1.199 -9.967 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -3.771 0.152 -11.900 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -4.190 -1.421 -11.250 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -7.042 -1.447 -13.257 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -5.500 -2.171 -12.787 1.00 0.00 H new ATOM 472 N ASN A 35 -4.962 -0.887 -7.799 1.00 0.00 N ATOM 473 CA ASN A 35 -5.635 -1.764 -6.856 1.00 0.00 C ATOM 474 C ASN A 35 -5.232 -3.213 -7.137 1.00 0.00 C ATOM 475 O ASN A 35 -6.075 -4.039 -7.487 1.00 0.00 O ATOM 476 CB ASN A 35 -7.155 -1.660 -6.995 1.00 0.00 C ATOM 477 CG ASN A 35 -7.587 -0.209 -7.214 1.00 0.00 C ATOM 478 OD1 ASN A 35 -6.827 0.727 -7.031 1.00 0.00 O ATOM 479 ND2 ASN A 35 -8.849 -0.075 -7.615 1.00 0.00 N ATOM 0 H ASN A 35 -4.136 -0.416 -7.429 1.00 0.00 H new ATOM 0 HA ASN A 35 -5.344 -1.464 -5.849 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -7.490 -2.273 -7.831 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -7.634 -2.054 -6.099 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -9.233 0.854 -7.788 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -9.432 -0.901 -7.749 1.00 0.00 H new ATOM 486 N SER A 36 -3.944 -3.478 -6.974 1.00 0.00 N ATOM 487 CA SER A 36 -3.420 -4.813 -7.206 1.00 0.00 C ATOM 488 C SER A 36 -2.642 -5.290 -5.979 1.00 0.00 C ATOM 489 O SER A 36 -1.785 -4.573 -5.465 1.00 0.00 O ATOM 490 CB SER A 36 -2.526 -4.846 -8.447 1.00 0.00 C ATOM 491 OG SER A 36 -3.194 -5.411 -9.572 1.00 0.00 O ATOM 0 H SER A 36 -3.248 -2.791 -6.684 1.00 0.00 H new ATOM 0 HA SER A 36 -4.261 -5.485 -7.379 1.00 0.00 H new ATOM 0 HB2 SER A 36 -2.203 -3.833 -8.688 1.00 0.00 H new ATOM 0 HB3 SER A 36 -1.627 -5.424 -8.231 1.00 0.00 H new ATOM 0 HG SER A 36 -2.590 -5.412 -10.344 1.00 0.00 H new ATOM 497 N LEU A 37 -2.968 -6.499 -5.544 1.00 0.00 N ATOM 498 CA LEU A 37 -2.310 -7.080 -4.386 1.00 0.00 C ATOM 499 C LEU A 37 -0.837 -7.333 -4.715 1.00 0.00 C ATOM 500 O LEU A 37 0.047 -6.676 -4.167 1.00 0.00 O ATOM 501 CB LEU A 37 -3.058 -8.329 -3.915 1.00 0.00 C ATOM 502 CG LEU A 37 -2.311 -9.226 -2.927 1.00 0.00 C ATOM 503 CD1 LEU A 37 -2.089 -8.509 -1.594 1.00 0.00 C ATOM 504 CD2 LEU A 37 -3.033 -10.563 -2.745 1.00 0.00 C ATOM 0 H LEU A 37 -3.679 -7.092 -5.973 1.00 0.00 H new ATOM 0 HA LEU A 37 -2.335 -6.386 -3.546 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -3.994 -8.015 -3.454 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -3.318 -8.924 -4.790 1.00 0.00 H new ATOM 0 HG LEU A 37 -1.327 -9.445 -3.342 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -1.556 -9.169 -0.910 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -1.501 -7.607 -1.760 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -3.052 -8.239 -1.161 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -2.481 -11.181 -2.038 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -4.038 -10.385 -2.363 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -3.095 -11.077 -3.704 1.00 0.00 H new ATOM 516 N GLU A 38 -0.619 -8.287 -5.608 1.00 0.00 N ATOM 517 CA GLU A 38 0.731 -8.635 -6.016 1.00 0.00 C ATOM 518 C GLU A 38 1.580 -7.372 -6.175 1.00 0.00 C ATOM 519 O GLU A 38 2.698 -7.303 -5.668 1.00 0.00 O ATOM 520 CB GLU A 38 0.720 -9.454 -7.309 1.00 0.00 C ATOM 521 CG GLU A 38 -0.461 -9.058 -8.197 1.00 0.00 C ATOM 522 CD GLU A 38 -0.069 -9.090 -9.676 1.00 0.00 C ATOM 523 OE1 GLU A 38 1.110 -8.787 -9.957 1.00 0.00 O ATOM 524 OE2 GLU A 38 -0.959 -9.416 -10.492 1.00 0.00 O ATOM 0 H GLU A 38 -1.355 -8.830 -6.060 1.00 0.00 H new ATOM 0 HA GLU A 38 1.176 -9.253 -5.237 1.00 0.00 H new ATOM 0 HB2 GLU A 38 1.654 -9.300 -7.849 1.00 0.00 H new ATOM 0 HB3 GLU A 38 0.661 -10.516 -7.071 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -1.295 -9.738 -8.023 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -0.803 -8.058 -7.929 1.00 0.00 H new ATOM 531 N ARG A 39 1.015 -6.403 -6.881 1.00 0.00 N ATOM 532 CA ARG A 39 1.706 -5.146 -7.114 1.00 0.00 C ATOM 533 C ARG A 39 1.781 -4.334 -5.819 1.00 0.00 C ATOM 534 O ARG A 39 2.812 -3.737 -5.515 1.00 0.00 O ATOM 535 CB ARG A 39 0.997 -4.318 -8.187 1.00 0.00 C ATOM 536 CG ARG A 39 1.142 -4.966 -9.565 1.00 0.00 C ATOM 537 CD ARG A 39 1.195 -3.905 -10.667 1.00 0.00 C ATOM 538 NE ARG A 39 2.596 -3.680 -11.086 1.00 0.00 N ATOM 539 CZ ARG A 39 2.953 -3.183 -12.278 1.00 0.00 C ATOM 540 NH1 ARG A 39 2.014 -2.856 -13.176 1.00 0.00 N ATOM 541 NH2 ARG A 39 4.249 -3.012 -12.572 1.00 0.00 N ATOM 0 H ARG A 39 0.087 -6.463 -7.299 1.00 0.00 H new ATOM 0 HA ARG A 39 2.713 -5.380 -7.459 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -0.059 -4.220 -7.937 1.00 0.00 H new ATOM 0 HB3 ARG A 39 1.414 -3.311 -8.209 1.00 0.00 H new ATOM 0 HG2 ARG A 39 2.049 -5.570 -9.593 1.00 0.00 H new ATOM 0 HG3 ARG A 39 0.304 -5.640 -9.744 1.00 0.00 H new ATOM 0 HD2 ARG A 39 0.598 -4.226 -11.521 1.00 0.00 H new ATOM 0 HD3 ARG A 39 0.760 -2.973 -10.307 1.00 0.00 H new ATOM 0 HE ARG A 39 3.336 -3.918 -10.426 1.00 0.00 H new ATOM 0 HH11 ARG A 39 1.027 -2.985 -12.952 1.00 0.00 H new ATOM 0 HH12 ARG A 39 2.286 -2.478 -14.083 1.00 0.00 H new ATOM 0 HH21 ARG A 39 4.964 -3.260 -11.888 1.00 0.00 H new ATOM 0 HH22 ARG A 39 4.520 -2.634 -13.480 1.00 0.00 H new ATOM 555 N ALA A 40 0.674 -4.339 -5.090 1.00 0.00 N ATOM 556 CA ALA A 40 0.601 -3.611 -3.835 1.00 0.00 C ATOM 557 C ALA A 40 1.757 -4.043 -2.932 1.00 0.00 C ATOM 558 O ALA A 40 2.524 -3.206 -2.456 1.00 0.00 O ATOM 559 CB ALA A 40 -0.765 -3.847 -3.187 1.00 0.00 C ATOM 0 H ALA A 40 -0.179 -4.836 -5.345 1.00 0.00 H new ATOM 0 HA ALA A 40 0.700 -2.539 -4.007 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -0.820 -3.301 -2.245 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -1.551 -3.496 -3.856 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -0.899 -4.912 -2.997 1.00 0.00 H new ATOM 565 N VAL A 41 1.847 -5.348 -2.722 1.00 0.00 N ATOM 566 CA VAL A 41 2.898 -5.901 -1.884 1.00 0.00 C ATOM 567 C VAL A 41 4.260 -5.457 -2.422 1.00 0.00 C ATOM 568 O VAL A 41 5.174 -5.174 -1.649 1.00 0.00 O ATOM 569 CB VAL A 41 2.754 -7.422 -1.801 1.00 0.00 C ATOM 570 CG1 VAL A 41 3.944 -8.045 -1.068 1.00 0.00 C ATOM 571 CG2 VAL A 41 1.434 -7.812 -1.134 1.00 0.00 C ATOM 0 H VAL A 41 1.209 -6.039 -3.118 1.00 0.00 H new ATOM 0 HA VAL A 41 2.813 -5.524 -0.865 1.00 0.00 H new ATOM 0 HB VAL A 41 2.744 -7.814 -2.818 1.00 0.00 H new ATOM 0 HG11 VAL A 41 3.818 -9.127 -1.022 1.00 0.00 H new ATOM 0 HG12 VAL A 41 4.864 -7.809 -1.602 1.00 0.00 H new ATOM 0 HG13 VAL A 41 3.999 -7.643 -0.056 1.00 0.00 H new ATOM 0 HG21 VAL A 41 1.357 -8.898 -1.088 1.00 0.00 H new ATOM 0 HG22 VAL A 41 1.402 -7.402 -0.124 1.00 0.00 H new ATOM 0 HG23 VAL A 41 0.602 -7.414 -1.714 1.00 0.00 H new ATOM 581 N ASP A 42 4.352 -5.411 -3.743 1.00 0.00 N ATOM 582 CA ASP A 42 5.587 -5.006 -4.393 1.00 0.00 C ATOM 583 C ASP A 42 5.829 -3.517 -4.138 1.00 0.00 C ATOM 584 O ASP A 42 6.931 -3.119 -3.765 1.00 0.00 O ATOM 585 CB ASP A 42 5.509 -5.220 -5.906 1.00 0.00 C ATOM 586 CG ASP A 42 5.767 -6.655 -6.370 1.00 0.00 C ATOM 587 OD1 ASP A 42 6.551 -7.342 -5.681 1.00 0.00 O ATOM 588 OD2 ASP A 42 5.174 -7.032 -7.404 1.00 0.00 O ATOM 0 H ASP A 42 3.592 -5.647 -4.381 1.00 0.00 H new ATOM 0 HA ASP A 42 6.397 -5.611 -3.984 1.00 0.00 H new ATOM 0 HB2 ASP A 42 4.521 -4.915 -6.251 1.00 0.00 H new ATOM 0 HB3 ASP A 42 6.232 -4.562 -6.389 1.00 0.00 H new ATOM 593 N TRP A 43 4.780 -2.735 -4.349 1.00 0.00 N ATOM 594 CA TRP A 43 4.865 -1.299 -4.146 1.00 0.00 C ATOM 595 C TRP A 43 5.186 -1.048 -2.672 1.00 0.00 C ATOM 596 O TRP A 43 5.886 -0.093 -2.339 1.00 0.00 O ATOM 597 CB TRP A 43 3.581 -0.604 -4.606 1.00 0.00 C ATOM 598 CG TRP A 43 3.705 0.916 -4.724 1.00 0.00 C ATOM 599 CD1 TRP A 43 4.001 1.638 -5.813 1.00 0.00 C ATOM 600 CD2 TRP A 43 3.523 1.879 -3.664 1.00 0.00 C ATOM 601 NE1 TRP A 43 4.023 2.989 -5.535 1.00 0.00 N ATOM 602 CE2 TRP A 43 3.722 3.140 -4.186 1.00 0.00 C ATOM 603 CE3 TRP A 43 3.199 1.689 -2.309 1.00 0.00 C ATOM 604 CZ2 TRP A 43 3.622 4.310 -3.423 1.00 0.00 C ATOM 605 CZ3 TRP A 43 3.103 2.868 -1.560 1.00 0.00 C ATOM 606 CH2 TRP A 43 3.301 4.146 -2.071 1.00 0.00 C ATOM 0 H TRP A 43 3.867 -3.069 -4.658 1.00 0.00 H new ATOM 0 HA TRP A 43 5.662 -0.870 -4.753 1.00 0.00 H new ATOM 0 HB2 TRP A 43 3.286 -1.011 -5.574 1.00 0.00 H new ATOM 0 HB3 TRP A 43 2.781 -0.840 -3.904 1.00 0.00 H new ATOM 0 HD1 TRP A 43 4.198 1.215 -6.787 1.00 0.00 H new ATOM 0 HE1 TRP A 43 4.223 3.739 -6.197 1.00 0.00 H new ATOM 0 HE3 TRP A 43 3.037 0.711 -1.880 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 3.784 5.287 -3.855 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 2.858 2.779 -0.512 1.00 0.00 H new ATOM 0 HH2 TRP A 43 3.207 5.008 -1.427 1.00 0.00 H new ATOM 617 N ILE A 44 4.658 -1.921 -1.827 1.00 0.00 N ATOM 618 CA ILE A 44 4.879 -1.805 -0.395 1.00 0.00 C ATOM 619 C ILE A 44 6.333 -2.161 -0.078 1.00 0.00 C ATOM 620 O ILE A 44 7.134 -1.285 0.244 1.00 0.00 O ATOM 621 CB ILE A 44 3.859 -2.646 0.374 1.00 0.00 C ATOM 622 CG1 ILE A 44 2.506 -1.934 0.449 1.00 0.00 C ATOM 623 CG2 ILE A 44 4.388 -3.018 1.761 1.00 0.00 C ATOM 624 CD1 ILE A 44 1.468 -2.803 1.162 1.00 0.00 C ATOM 0 H ILE A 44 4.078 -2.712 -2.106 1.00 0.00 H new ATOM 0 HA ILE A 44 4.723 -0.777 -0.067 1.00 0.00 H new ATOM 0 HB ILE A 44 3.704 -3.577 -0.172 1.00 0.00 H new ATOM 0 HG12 ILE A 44 2.618 -0.987 0.978 1.00 0.00 H new ATOM 0 HG13 ILE A 44 2.159 -1.698 -0.557 1.00 0.00 H new ATOM 0 HG21 ILE A 44 3.643 -3.616 2.286 1.00 0.00 H new ATOM 0 HG22 ILE A 44 5.308 -3.594 1.657 1.00 0.00 H new ATOM 0 HG23 ILE A 44 4.591 -2.110 2.329 1.00 0.00 H new ATOM 0 HD11 ILE A 44 0.516 -2.274 1.202 1.00 0.00 H new ATOM 0 HD12 ILE A 44 1.341 -3.738 0.617 1.00 0.00 H new ATOM 0 HD13 ILE A 44 1.807 -3.017 2.176 1.00 0.00 H new ATOM 636 N PHE A 45 6.630 -3.448 -0.181 1.00 0.00 N ATOM 637 CA PHE A 45 7.973 -3.930 0.091 1.00 0.00 C ATOM 638 C PHE A 45 9.023 -3.013 -0.540 1.00 0.00 C ATOM 639 O PHE A 45 9.990 -2.628 0.116 1.00 0.00 O ATOM 640 CB PHE A 45 8.085 -5.321 -0.538 1.00 0.00 C ATOM 641 CG PHE A 45 7.854 -6.469 0.447 1.00 0.00 C ATOM 642 CD1 PHE A 45 6.667 -6.575 1.102 1.00 0.00 C ATOM 643 CD2 PHE A 45 8.836 -7.384 0.667 1.00 0.00 C ATOM 644 CE1 PHE A 45 6.452 -7.640 2.016 1.00 0.00 C ATOM 645 CE2 PHE A 45 8.622 -8.449 1.581 1.00 0.00 C ATOM 646 CZ PHE A 45 7.434 -8.555 2.236 1.00 0.00 C ATOM 0 H PHE A 45 5.963 -4.172 -0.449 1.00 0.00 H new ATOM 0 HA PHE A 45 8.149 -3.954 1.166 1.00 0.00 H new ATOM 0 HB2 PHE A 45 7.362 -5.401 -1.350 1.00 0.00 H new ATOM 0 HB3 PHE A 45 9.075 -5.430 -0.981 1.00 0.00 H new ATOM 0 HD1 PHE A 45 5.887 -5.849 0.927 1.00 0.00 H new ATOM 0 HD2 PHE A 45 9.779 -7.300 0.146 1.00 0.00 H new ATOM 0 HE1 PHE A 45 5.509 -7.724 2.536 1.00 0.00 H new ATOM 0 HE2 PHE A 45 9.402 -9.175 1.756 1.00 0.00 H new ATOM 0 HZ PHE A 45 7.271 -9.366 2.931 1.00 0.00 H new ATOM 656 N SER A 46 8.797 -2.690 -1.805 1.00 0.00 N ATOM 657 CA SER A 46 9.711 -1.825 -2.531 1.00 0.00 C ATOM 658 C SER A 46 10.070 -0.607 -1.676 1.00 0.00 C ATOM 659 O SER A 46 11.244 -0.271 -1.530 1.00 0.00 O ATOM 660 CB SER A 46 9.106 -1.379 -3.863 1.00 0.00 C ATOM 661 OG SER A 46 9.323 -2.336 -4.896 1.00 0.00 O ATOM 0 H SER A 46 7.994 -3.012 -2.346 1.00 0.00 H new ATOM 0 HA SER A 46 10.618 -2.390 -2.746 1.00 0.00 H new ATOM 0 HB2 SER A 46 8.035 -1.217 -3.738 1.00 0.00 H new ATOM 0 HB3 SER A 46 9.541 -0.424 -4.157 1.00 0.00 H new ATOM 0 HG SER A 46 8.584 -2.979 -4.907 1.00 0.00 H new