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 -60:sc= -6.15! USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 MET CE :methyl -156:sc= -1.75 (180deg=-2.04) 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 -21:sc= -0.33 USER MOD Single : A 34 ASN : amide:sc= -0.117 K(o=-0.12,f=-1.8!) USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 SER OG : rot 160:sc= -0.0911 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 80 N PRO A 9 -10.251 -3.512 -2.796 1.00 0.00 N ATOM 81 CA PRO A 9 -10.774 -4.709 -2.159 1.00 0.00 C ATOM 82 C PRO A 9 -10.437 -4.728 -0.667 1.00 0.00 C ATOM 83 O PRO A 9 -9.454 -4.124 -0.241 1.00 0.00 O ATOM 84 CB PRO A 9 -10.150 -5.865 -2.924 1.00 0.00 C ATOM 85 CG PRO A 9 -8.949 -5.284 -3.652 1.00 0.00 C ATOM 86 CD PRO A 9 -9.066 -3.769 -3.609 1.00 0.00 C ATOM 0 HA PRO A 9 -11.862 -4.765 -2.196 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -9.847 -6.663 -2.246 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -10.862 -6.297 -3.628 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -8.022 -5.609 -3.179 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -8.921 -5.636 -4.683 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -8.178 -3.316 -3.169 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -9.174 -3.352 -4.610 1.00 0.00 H new ATOM 94 N GLU A 10 -11.273 -5.428 0.087 1.00 0.00 N ATOM 95 CA GLU A 10 -11.076 -5.533 1.522 1.00 0.00 C ATOM 96 C GLU A 10 -10.074 -6.645 1.841 1.00 0.00 C ATOM 97 O GLU A 10 -9.129 -6.435 2.600 1.00 0.00 O ATOM 98 CB GLU A 10 -12.405 -5.772 2.242 1.00 0.00 C ATOM 99 CG GLU A 10 -13.008 -4.453 2.732 1.00 0.00 C ATOM 100 CD GLU A 10 -12.519 -4.117 4.142 1.00 0.00 C ATOM 101 OE1 GLU A 10 -12.291 -5.079 4.908 1.00 0.00 O ATOM 102 OE2 GLU A 10 -12.383 -2.907 4.423 1.00 0.00 O ATOM 0 H GLU A 10 -12.088 -5.927 -0.270 1.00 0.00 H new ATOM 0 HA GLU A 10 -10.669 -4.588 1.882 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -13.104 -6.267 1.568 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -12.249 -6.441 3.088 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -12.737 -3.649 2.048 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -14.096 -4.522 2.727 1.00 0.00 H new ATOM 109 N ASP A 11 -10.313 -7.803 1.243 1.00 0.00 N ATOM 110 CA ASP A 11 -9.443 -8.947 1.454 1.00 0.00 C ATOM 111 C ASP A 11 -7.984 -8.501 1.340 1.00 0.00 C ATOM 112 O ASP A 11 -7.181 -8.756 2.236 1.00 0.00 O ATOM 113 CB ASP A 11 -9.691 -10.028 0.400 1.00 0.00 C ATOM 114 CG ASP A 11 -9.851 -9.512 -1.031 1.00 0.00 C ATOM 115 OD1 ASP A 11 -10.785 -8.707 -1.243 1.00 0.00 O ATOM 116 OD2 ASP A 11 -9.037 -9.932 -1.881 1.00 0.00 O ATOM 0 H ASP A 11 -11.097 -7.973 0.613 1.00 0.00 H new ATOM 0 HA ASP A 11 -9.653 -9.353 2.444 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -8.862 -10.735 0.425 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -10.590 -10.581 0.673 1.00 0.00 H new ATOM 121 N CYS A 12 -7.685 -7.843 0.229 1.00 0.00 N ATOM 122 CA CYS A 12 -6.337 -7.359 -0.014 1.00 0.00 C ATOM 123 C CYS A 12 -5.902 -6.522 1.191 1.00 0.00 C ATOM 124 O CYS A 12 -4.949 -6.874 1.885 1.00 0.00 O ATOM 125 CB CYS A 12 -6.246 -6.568 -1.320 1.00 0.00 C ATOM 126 SG CYS A 12 -4.594 -5.797 -1.472 1.00 0.00 S ATOM 0 H CYS A 12 -8.353 -7.634 -0.513 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.660 -8.206 -0.131 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -6.427 -7.228 -2.168 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -7.019 -5.799 -1.344 1.00 0.00 H new ATOM 0 HG CYS A 12 -4.398 -4.990 -0.472 1.00 0.00 H new ATOM 132 N VAL A 13 -6.623 -5.430 1.404 1.00 0.00 N ATOM 133 CA VAL A 13 -6.324 -4.541 2.513 1.00 0.00 C ATOM 134 C VAL A 13 -5.974 -5.372 3.749 1.00 0.00 C ATOM 135 O VAL A 13 -4.954 -5.135 4.393 1.00 0.00 O ATOM 136 CB VAL A 13 -7.495 -3.585 2.747 1.00 0.00 C ATOM 137 CG1 VAL A 13 -7.335 -2.836 4.072 1.00 0.00 C ATOM 138 CG2 VAL A 13 -7.647 -2.607 1.580 1.00 0.00 C ATOM 0 H VAL A 13 -7.413 -5.142 0.827 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.457 -3.922 2.283 1.00 0.00 H new ATOM 0 HB VAL A 13 -8.406 -4.180 2.806 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -8.181 -2.163 4.214 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -7.299 -3.552 4.893 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -6.411 -2.258 4.054 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -8.487 -1.939 1.772 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -6.734 -2.021 1.475 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -7.829 -3.163 0.660 1.00 0.00 H new ATOM 148 N THR A 14 -6.841 -6.330 4.042 1.00 0.00 N ATOM 149 CA THR A 14 -6.637 -7.199 5.189 1.00 0.00 C ATOM 150 C THR A 14 -5.290 -7.915 5.082 1.00 0.00 C ATOM 151 O THR A 14 -4.419 -7.736 5.932 1.00 0.00 O ATOM 152 CB THR A 14 -7.829 -8.155 5.276 1.00 0.00 C ATOM 153 OG1 THR A 14 -8.904 -7.330 5.715 1.00 0.00 O ATOM 154 CG2 THR A 14 -7.670 -9.187 6.394 1.00 0.00 C ATOM 0 H THR A 14 -7.686 -6.524 3.505 1.00 0.00 H new ATOM 0 HA THR A 14 -6.593 -6.627 6.116 1.00 0.00 H new ATOM 0 HB THR A 14 -7.953 -8.669 4.323 1.00 0.00 H new ATOM 0 HG1 THR A 14 -9.718 -7.869 5.797 1.00 0.00 H new ATOM 0 HG21 THR A 14 -8.542 -9.840 6.413 1.00 0.00 H new ATOM 0 HG22 THR A 14 -6.775 -9.782 6.215 1.00 0.00 H new ATOM 0 HG23 THR A 14 -7.580 -8.675 7.352 1.00 0.00 H new ATOM 162 N THR A 15 -5.160 -8.711 4.031 1.00 0.00 N ATOM 163 CA THR A 15 -3.934 -9.456 3.803 1.00 0.00 C ATOM 164 C THR A 15 -2.716 -8.596 4.149 1.00 0.00 C ATOM 165 O THR A 15 -1.939 -8.944 5.038 1.00 0.00 O ATOM 166 CB THR A 15 -3.940 -9.943 2.352 1.00 0.00 C ATOM 167 OG1 THR A 15 -4.790 -11.087 2.374 1.00 0.00 O ATOM 168 CG2 THR A 15 -2.582 -10.497 1.915 1.00 0.00 C ATOM 0 H THR A 15 -5.884 -8.856 3.328 1.00 0.00 H new ATOM 0 HA THR A 15 -3.874 -10.328 4.454 1.00 0.00 H new ATOM 0 HB THR A 15 -4.226 -9.122 1.694 1.00 0.00 H new ATOM 0 HG1 THR A 15 -4.852 -11.466 1.472 1.00 0.00 H new ATOM 0 HG21 THR A 15 -2.641 -10.829 0.878 1.00 0.00 H new ATOM 0 HG22 THR A 15 -1.825 -9.718 2.004 1.00 0.00 H new ATOM 0 HG23 THR A 15 -2.311 -11.340 2.551 1.00 0.00 H new ATOM 176 N ILE A 16 -2.588 -7.491 3.430 1.00 0.00 N ATOM 177 CA ILE A 16 -1.478 -6.579 3.651 1.00 0.00 C ATOM 178 C ILE A 16 -1.313 -6.338 5.153 1.00 0.00 C ATOM 179 O ILE A 16 -0.310 -6.737 5.743 1.00 0.00 O ATOM 180 CB ILE A 16 -1.669 -5.297 2.839 1.00 0.00 C ATOM 181 CG1 ILE A 16 -1.591 -5.581 1.338 1.00 0.00 C ATOM 182 CG2 ILE A 16 -0.670 -4.221 3.271 1.00 0.00 C ATOM 183 CD1 ILE A 16 -1.726 -4.291 0.527 1.00 0.00 C ATOM 0 H ILE A 16 -3.234 -7.206 2.694 1.00 0.00 H new ATOM 0 HA ILE A 16 -0.546 -7.018 3.295 1.00 0.00 H new ATOM 0 HB ILE A 16 -2.668 -4.910 3.042 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -0.642 -6.064 1.105 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -2.381 -6.277 1.055 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -0.827 -3.320 2.678 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -0.816 -3.991 4.326 1.00 0.00 H new ATOM 0 HG23 ILE A 16 0.346 -4.585 3.116 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -1.667 -4.522 -0.537 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -2.686 -3.824 0.744 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -0.921 -3.607 0.795 1.00 0.00 H new ATOM 195 N VAL A 17 -2.312 -5.685 5.728 1.00 0.00 N ATOM 196 CA VAL A 17 -2.290 -5.386 7.150 1.00 0.00 C ATOM 197 C VAL A 17 -1.891 -6.643 7.925 1.00 0.00 C ATOM 198 O VAL A 17 -1.089 -6.575 8.855 1.00 0.00 O ATOM 199 CB VAL A 17 -3.642 -4.818 7.586 1.00 0.00 C ATOM 200 CG1 VAL A 17 -3.670 -4.568 9.095 1.00 0.00 C ATOM 201 CG2 VAL A 17 -3.976 -3.542 6.812 1.00 0.00 C ATOM 0 H VAL A 17 -3.142 -5.355 5.235 1.00 0.00 H new ATOM 0 HA VAL A 17 -1.546 -4.620 7.368 1.00 0.00 H new ATOM 0 HB VAL A 17 -4.407 -5.559 7.355 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -4.642 -4.164 9.379 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -3.499 -5.506 9.623 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -2.889 -3.855 9.360 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -4.942 -3.159 7.141 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -3.206 -2.792 6.997 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -4.018 -3.764 5.746 1.00 0.00 H new ATOM 211 N SER A 18 -2.470 -7.762 7.514 1.00 0.00 N ATOM 212 CA SER A 18 -2.185 -9.033 8.159 1.00 0.00 C ATOM 213 C SER A 18 -0.674 -9.215 8.310 1.00 0.00 C ATOM 214 O SER A 18 -0.206 -9.736 9.321 1.00 0.00 O ATOM 215 CB SER A 18 -2.784 -10.198 7.368 1.00 0.00 C ATOM 216 OG SER A 18 -3.660 -10.990 8.166 1.00 0.00 O ATOM 0 H SER A 18 -3.135 -7.815 6.742 1.00 0.00 H new ATOM 0 HA SER A 18 -2.644 -9.026 9.147 1.00 0.00 H new ATOM 0 HB2 SER A 18 -3.329 -9.810 6.507 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.981 -10.824 6.981 1.00 0.00 H new ATOM 0 HG SER A 18 -4.023 -11.722 7.625 1.00 0.00 H new ATOM 222 N MET A 19 0.048 -8.777 7.289 1.00 0.00 N ATOM 223 CA MET A 19 1.497 -8.886 7.296 1.00 0.00 C ATOM 224 C MET A 19 2.111 -7.967 8.354 1.00 0.00 C ATOM 225 O MET A 19 3.199 -8.238 8.861 1.00 0.00 O ATOM 226 CB MET A 19 2.044 -8.512 5.916 1.00 0.00 C ATOM 227 CG MET A 19 1.160 -9.081 4.804 1.00 0.00 C ATOM 228 SD MET A 19 2.177 -9.714 3.480 1.00 0.00 S ATOM 229 CE MET A 19 1.475 -8.828 2.099 1.00 0.00 C ATOM 0 H MET A 19 -0.343 -8.346 6.451 1.00 0.00 H new ATOM 0 HA MET A 19 1.764 -9.915 7.536 1.00 0.00 H new ATOM 0 HB2 MET A 19 2.098 -7.427 5.824 1.00 0.00 H new ATOM 0 HB3 MET A 19 3.060 -8.892 5.808 1.00 0.00 H new ATOM 0 HG2 MET A 19 0.529 -9.876 5.201 1.00 0.00 H new ATOM 0 HG3 MET A 19 0.495 -8.306 4.424 1.00 0.00 H new ATOM 0 HE1 MET A 19 1.667 -9.378 1.178 1.00 0.00 H new ATOM 0 HE2 MET A 19 0.399 -8.724 2.242 1.00 0.00 H new ATOM 0 HE3 MET A 19 1.929 -7.839 2.032 1.00 0.00 H new ATOM 239 N GLY A 20 1.388 -6.899 8.656 1.00 0.00 N ATOM 240 CA GLY A 20 1.847 -5.939 9.645 1.00 0.00 C ATOM 241 C GLY A 20 2.123 -4.579 9.002 1.00 0.00 C ATOM 242 O GLY A 20 2.988 -3.835 9.461 1.00 0.00 O ATOM 0 H GLY A 20 0.487 -6.677 8.233 1.00 0.00 H new ATOM 0 HA2 GLY A 20 1.096 -5.830 10.427 1.00 0.00 H new ATOM 0 HA3 GLY A 20 2.753 -6.310 10.124 1.00 0.00 H new ATOM 246 N PHE A 21 1.372 -4.295 7.948 1.00 0.00 N ATOM 247 CA PHE A 21 1.525 -3.037 7.237 1.00 0.00 C ATOM 248 C PHE A 21 0.459 -2.029 7.671 1.00 0.00 C ATOM 249 O PHE A 21 -0.531 -2.399 8.299 1.00 0.00 O ATOM 250 CB PHE A 21 1.347 -3.341 5.748 1.00 0.00 C ATOM 251 CG PHE A 21 2.540 -4.055 5.111 1.00 0.00 C ATOM 252 CD1 PHE A 21 3.731 -3.411 4.986 1.00 0.00 C ATOM 253 CD2 PHE A 21 2.410 -5.335 4.670 1.00 0.00 C ATOM 254 CE1 PHE A 21 4.839 -4.074 4.395 1.00 0.00 C ATOM 255 CE2 PHE A 21 3.518 -5.999 4.079 1.00 0.00 C ATOM 256 CZ PHE A 21 4.709 -5.354 3.954 1.00 0.00 C ATOM 0 H PHE A 21 0.656 -4.915 7.569 1.00 0.00 H new ATOM 0 HA PHE A 21 2.503 -2.605 7.450 1.00 0.00 H new ATOM 0 HB2 PHE A 21 0.457 -3.956 5.617 1.00 0.00 H new ATOM 0 HB3 PHE A 21 1.170 -2.406 5.216 1.00 0.00 H new ATOM 0 HD1 PHE A 21 3.834 -2.395 5.336 1.00 0.00 H new ATOM 0 HD2 PHE A 21 1.464 -5.847 4.769 1.00 0.00 H new ATOM 0 HE1 PHE A 21 5.785 -3.562 4.296 1.00 0.00 H new ATOM 0 HE2 PHE A 21 3.415 -7.016 3.729 1.00 0.00 H new ATOM 0 HZ PHE A 21 5.552 -5.858 3.504 1.00 0.00 H new ATOM 266 N SER A 22 0.699 -0.774 7.318 1.00 0.00 N ATOM 267 CA SER A 22 -0.228 0.290 7.663 1.00 0.00 C ATOM 268 C SER A 22 -1.452 0.236 6.746 1.00 0.00 C ATOM 269 O SER A 22 -1.321 0.025 5.542 1.00 0.00 O ATOM 270 CB SER A 22 0.446 1.660 7.568 1.00 0.00 C ATOM 271 OG SER A 22 1.774 1.638 8.084 1.00 0.00 O ATOM 0 H SER A 22 1.522 -0.471 6.797 1.00 0.00 H new ATOM 0 HA SER A 22 -0.548 0.143 8.695 1.00 0.00 H new ATOM 0 HB2 SER A 22 0.467 1.983 6.527 1.00 0.00 H new ATOM 0 HB3 SER A 22 -0.144 2.393 8.117 1.00 0.00 H new ATOM 0 HG SER A 22 2.171 2.530 8.004 1.00 0.00 H new ATOM 277 N ARG A 23 -2.614 0.430 7.352 1.00 0.00 N ATOM 278 CA ARG A 23 -3.860 0.406 6.605 1.00 0.00 C ATOM 279 C ARG A 23 -3.805 1.406 5.448 1.00 0.00 C ATOM 280 O ARG A 23 -4.260 1.110 4.344 1.00 0.00 O ATOM 281 CB ARG A 23 -5.050 0.744 7.506 1.00 0.00 C ATOM 282 CG ARG A 23 -4.808 2.051 8.265 1.00 0.00 C ATOM 283 CD ARG A 23 -5.534 3.218 7.594 1.00 0.00 C ATOM 284 NE ARG A 23 -6.451 3.866 8.558 1.00 0.00 N ATOM 285 CZ ARG A 23 -7.634 3.358 8.928 1.00 0.00 C ATOM 286 NH1 ARG A 23 -8.052 2.192 8.417 1.00 0.00 N ATOM 287 NH2 ARG A 23 -8.399 4.016 9.810 1.00 0.00 N ATOM 0 H ARG A 23 -2.719 0.604 8.351 1.00 0.00 H new ATOM 0 HA ARG A 23 -3.991 -0.602 6.212 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.954 0.831 6.903 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -5.216 -0.067 8.215 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -5.153 1.947 9.294 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -3.739 2.259 8.306 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.809 3.944 7.225 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -6.095 2.860 6.731 1.00 0.00 H new ATOM 0 HE ARG A 23 -6.164 4.756 8.966 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -7.469 1.691 7.746 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -8.953 1.805 8.699 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -8.080 4.903 10.199 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -9.300 3.629 10.092 1.00 0.00 H new ATOM 301 N ASP A 24 -3.244 2.570 5.741 1.00 0.00 N ATOM 302 CA ASP A 24 -3.124 3.616 4.739 1.00 0.00 C ATOM 303 C ASP A 24 -2.275 3.104 3.573 1.00 0.00 C ATOM 304 O ASP A 24 -2.646 3.267 2.412 1.00 0.00 O ATOM 305 CB ASP A 24 -2.436 4.855 5.316 1.00 0.00 C ATOM 306 CG ASP A 24 -3.197 5.548 6.448 1.00 0.00 C ATOM 307 OD1 ASP A 24 -4.217 6.198 6.131 1.00 0.00 O ATOM 308 OD2 ASP A 24 -2.741 5.413 7.604 1.00 0.00 O ATOM 0 H ASP A 24 -2.868 2.812 6.658 1.00 0.00 H new ATOM 0 HA ASP A 24 -4.128 3.882 4.407 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -1.451 4.567 5.683 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -2.279 5.573 4.511 1.00 0.00 H new ATOM 313 N GLN A 25 -1.152 2.495 3.924 1.00 0.00 N ATOM 314 CA GLN A 25 -0.247 1.958 2.921 1.00 0.00 C ATOM 315 C GLN A 25 -1.001 1.027 1.970 1.00 0.00 C ATOM 316 O GLN A 25 -1.005 1.241 0.759 1.00 0.00 O ATOM 317 CB GLN A 25 0.931 1.235 3.577 1.00 0.00 C ATOM 318 CG GLN A 25 1.906 2.233 4.206 1.00 0.00 C ATOM 319 CD GLN A 25 3.260 2.199 3.495 1.00 0.00 C ATOM 320 OE1 GLN A 25 4.151 1.440 3.837 1.00 0.00 O ATOM 321 NE2 GLN A 25 3.364 3.062 2.488 1.00 0.00 N ATOM 0 H GLN A 25 -0.848 2.361 4.888 1.00 0.00 H new ATOM 0 HA GLN A 25 0.156 2.788 2.341 1.00 0.00 H new ATOM 0 HB2 GLN A 25 0.562 0.551 4.341 1.00 0.00 H new ATOM 0 HB3 GLN A 25 1.452 0.632 2.833 1.00 0.00 H new ATOM 0 HG2 GLN A 25 1.488 3.238 4.152 1.00 0.00 H new ATOM 0 HG3 GLN A 25 2.040 2.000 5.262 1.00 0.00 H new ATOM 0 HE21 GLN A 25 2.579 3.670 2.254 1.00 0.00 H new ATOM 0 HE22 GLN A 25 4.229 3.116 1.950 1.00 0.00 H new ATOM 330 N ALA A 26 -1.622 0.013 2.555 1.00 0.00 N ATOM 331 CA ALA A 26 -2.378 -0.952 1.774 1.00 0.00 C ATOM 332 C ALA A 26 -3.261 -0.209 0.769 1.00 0.00 C ATOM 333 O ALA A 26 -3.183 -0.457 -0.433 1.00 0.00 O ATOM 334 CB ALA A 26 -3.190 -1.846 2.714 1.00 0.00 C ATOM 0 H ALA A 26 -1.617 -0.161 3.560 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.707 -1.598 1.208 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -3.757 -2.570 2.128 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -2.515 -2.374 3.388 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.877 -1.232 3.296 1.00 0.00 H new ATOM 340 N LEU A 27 -4.080 0.687 1.299 1.00 0.00 N ATOM 341 CA LEU A 27 -4.977 1.468 0.464 1.00 0.00 C ATOM 342 C LEU A 27 -4.167 2.168 -0.629 1.00 0.00 C ATOM 343 O LEU A 27 -4.410 1.959 -1.817 1.00 0.00 O ATOM 344 CB LEU A 27 -5.810 2.423 1.320 1.00 0.00 C ATOM 345 CG LEU A 27 -7.072 1.831 1.951 1.00 0.00 C ATOM 346 CD1 LEU A 27 -7.523 2.660 3.156 1.00 0.00 C ATOM 347 CD2 LEU A 27 -8.185 1.677 0.912 1.00 0.00 C ATOM 0 H LEU A 27 -4.141 0.890 2.297 1.00 0.00 H new ATOM 0 HA LEU A 27 -5.695 0.819 -0.037 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -5.176 2.811 2.118 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -6.101 3.273 0.703 1.00 0.00 H new ATOM 0 HG LEU A 27 -6.834 0.832 2.318 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -8.422 2.218 3.586 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -6.731 2.674 3.905 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -7.738 3.680 2.836 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -9.070 1.254 1.387 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -8.429 2.653 0.493 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -7.849 1.014 0.115 1.00 0.00 H new ATOM 359 N LYS A 28 -3.222 2.986 -0.190 1.00 0.00 N ATOM 360 CA LYS A 28 -2.376 3.718 -1.116 1.00 0.00 C ATOM 361 C LYS A 28 -1.818 2.752 -2.163 1.00 0.00 C ATOM 362 O LYS A 28 -2.086 2.900 -3.354 1.00 0.00 O ATOM 363 CB LYS A 28 -1.296 4.493 -0.357 1.00 0.00 C ATOM 364 CG LYS A 28 -1.421 5.997 -0.611 1.00 0.00 C ATOM 365 CD LYS A 28 -0.493 6.440 -1.744 1.00 0.00 C ATOM 366 CE LYS A 28 0.191 7.766 -1.405 1.00 0.00 C ATOM 367 NZ LYS A 28 1.449 7.912 -2.172 1.00 0.00 N ATOM 0 H LYS A 28 -3.024 3.158 0.796 1.00 0.00 H new ATOM 0 HA LYS A 28 -2.958 4.468 -1.652 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -1.382 4.292 0.711 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -0.310 4.149 -0.668 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -2.452 6.242 -0.864 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -1.177 6.545 0.299 1.00 0.00 H new ATOM 0 HD2 LYS A 28 0.261 5.673 -1.923 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -1.064 6.547 -2.666 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -0.478 8.596 -1.632 1.00 0.00 H new ATOM 0 HE3 LYS A 28 0.402 7.810 -0.337 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 1.900 8.817 -1.930 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 2.093 7.130 -1.935 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 1.239 7.891 -3.190 1.00 0.00 H new ATOM 381 N ALA A 29 -1.051 1.786 -1.681 1.00 0.00 N ATOM 382 CA ALA A 29 -0.452 0.796 -2.560 1.00 0.00 C ATOM 383 C ALA A 29 -1.469 0.389 -3.629 1.00 0.00 C ATOM 384 O ALA A 29 -1.262 0.642 -4.815 1.00 0.00 O ATOM 385 CB ALA A 29 0.032 -0.397 -1.733 1.00 0.00 C ATOM 0 H ALA A 29 -0.830 1.667 -0.692 1.00 0.00 H new ATOM 0 HA ALA A 29 0.417 1.212 -3.071 1.00 0.00 H new ATOM 0 HB1 ALA A 29 0.481 -1.139 -2.393 1.00 0.00 H new ATOM 0 HB2 ALA A 29 0.773 -0.060 -1.008 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.813 -0.843 -1.208 1.00 0.00 H new ATOM 391 N LEU A 30 -2.545 -0.234 -3.171 1.00 0.00 N ATOM 392 CA LEU A 30 -3.593 -0.678 -4.073 1.00 0.00 C ATOM 393 C LEU A 30 -3.830 0.394 -5.140 1.00 0.00 C ATOM 394 O LEU A 30 -3.550 0.175 -6.318 1.00 0.00 O ATOM 395 CB LEU A 30 -4.852 -1.053 -3.289 1.00 0.00 C ATOM 396 CG LEU A 30 -4.857 -2.445 -2.653 1.00 0.00 C ATOM 397 CD1 LEU A 30 -6.013 -2.591 -1.663 1.00 0.00 C ATOM 398 CD2 LEU A 30 -4.878 -3.536 -3.725 1.00 0.00 C ATOM 0 H LEU A 30 -2.713 -0.442 -2.187 1.00 0.00 H new ATOM 0 HA LEU A 30 -3.287 -1.585 -4.594 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -4.998 -0.315 -2.501 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -5.709 -0.978 -3.959 1.00 0.00 H new ATOM 0 HG LEU A 30 -3.933 -2.567 -2.088 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -5.993 -3.589 -1.225 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -5.912 -1.847 -0.873 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -6.959 -2.442 -2.184 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -4.881 -4.516 -3.247 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -5.774 -3.428 -4.337 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -3.994 -3.443 -4.356 1.00 0.00 H new ATOM 410 N ARG A 31 -4.343 1.529 -4.689 1.00 0.00 N ATOM 411 CA ARG A 31 -4.620 2.635 -5.590 1.00 0.00 C ATOM 412 C ARG A 31 -3.391 2.943 -6.446 1.00 0.00 C ATOM 413 O ARG A 31 -3.519 3.343 -7.602 1.00 0.00 O ATOM 414 CB ARG A 31 -5.020 3.891 -4.813 1.00 0.00 C ATOM 415 CG ARG A 31 -6.355 4.444 -5.314 1.00 0.00 C ATOM 416 CD ARG A 31 -6.455 5.950 -5.061 1.00 0.00 C ATOM 417 NE ARG A 31 -7.821 6.297 -4.609 1.00 0.00 N ATOM 418 CZ ARG A 31 -8.332 7.535 -4.646 1.00 0.00 C ATOM 419 NH1 ARG A 31 -7.594 8.551 -5.113 1.00 0.00 N ATOM 420 NH2 ARG A 31 -9.581 7.757 -4.215 1.00 0.00 N ATOM 0 H ARG A 31 -4.574 1.707 -3.712 1.00 0.00 H new ATOM 0 HA ARG A 31 -5.449 2.339 -6.233 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -5.095 3.657 -3.751 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -4.245 4.650 -4.919 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -6.459 4.243 -6.380 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -7.176 3.932 -4.812 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -5.727 6.250 -4.308 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -6.215 6.497 -5.973 1.00 0.00 H new ATOM 0 HE ARG A 31 -8.410 5.547 -4.247 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -6.643 8.382 -5.441 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -7.983 9.493 -5.141 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -10.143 6.984 -3.859 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -9.970 8.699 -4.243 1.00 0.00 H new ATOM 434 N ALA A 32 -2.226 2.744 -5.846 1.00 0.00 N ATOM 435 CA ALA A 32 -0.974 2.996 -6.540 1.00 0.00 C ATOM 436 C ALA A 32 -0.751 1.907 -7.592 1.00 0.00 C ATOM 437 O ALA A 32 -0.096 2.143 -8.606 1.00 0.00 O ATOM 438 CB ALA A 32 0.167 3.067 -5.524 1.00 0.00 C ATOM 0 H ALA A 32 -2.123 2.411 -4.887 1.00 0.00 H new ATOM 0 HA ALA A 32 -1.009 3.954 -7.059 1.00 0.00 H new ATOM 0 HB1 ALA A 32 1.106 3.256 -6.044 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -0.025 3.874 -4.817 1.00 0.00 H new ATOM 0 HB3 ALA A 32 0.234 2.122 -4.986 1.00 0.00 H new ATOM 444 N THR A 33 -1.309 0.738 -7.314 1.00 0.00 N ATOM 445 CA THR A 33 -1.179 -0.388 -8.224 1.00 0.00 C ATOM 446 C THR A 33 -2.534 -0.727 -8.850 1.00 0.00 C ATOM 447 O THR A 33 -2.887 -1.898 -8.978 1.00 0.00 O ATOM 448 CB THR A 33 -0.560 -1.553 -7.449 1.00 0.00 C ATOM 449 OG1 THR A 33 -1.596 -1.973 -6.565 1.00 0.00 O ATOM 450 CG2 THR A 33 0.566 -1.102 -6.515 1.00 0.00 C ATOM 0 H THR A 33 -1.852 0.546 -6.472 1.00 0.00 H new ATOM 0 HA THR A 33 -0.521 -0.148 -9.059 1.00 0.00 H new ATOM 0 HB THR A 33 -0.176 -2.292 -8.152 1.00 0.00 H new ATOM 0 HG1 THR A 33 -2.242 -1.245 -6.449 1.00 0.00 H new ATOM 0 HG21 THR A 33 0.971 -1.967 -5.989 1.00 0.00 H new ATOM 0 HG22 THR A 33 1.356 -0.630 -7.099 1.00 0.00 H new ATOM 0 HG23 THR A 33 0.174 -0.388 -5.791 1.00 0.00 H new ATOM 458 N ASN A 34 -3.255 0.320 -9.223 1.00 0.00 N ATOM 459 CA ASN A 34 -4.563 0.148 -9.832 1.00 0.00 C ATOM 460 C ASN A 34 -5.314 -0.972 -9.110 1.00 0.00 C ATOM 461 O ASN A 34 -5.784 -1.917 -9.742 1.00 0.00 O ATOM 462 CB ASN A 34 -4.437 -0.241 -11.307 1.00 0.00 C ATOM 463 CG ASN A 34 -4.290 0.999 -12.190 1.00 0.00 C ATOM 464 OD1 ASN A 34 -4.725 2.088 -11.853 1.00 0.00 O ATOM 465 ND2 ASN A 34 -3.656 0.774 -13.337 1.00 0.00 N ATOM 0 H ASN A 34 -2.958 1.290 -9.115 1.00 0.00 H new ATOM 0 HA ASN A 34 -5.099 1.094 -9.753 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -3.574 -0.893 -11.442 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -5.316 -0.808 -11.614 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -3.509 1.538 -13.997 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -3.317 -0.163 -13.557 1.00 0.00 H new ATOM 472 N ASN A 35 -5.404 -0.830 -7.796 1.00 0.00 N ATOM 473 CA ASN A 35 -6.091 -1.818 -6.981 1.00 0.00 C ATOM 474 C ASN A 35 -5.508 -3.203 -7.269 1.00 0.00 C ATOM 475 O ASN A 35 -6.207 -4.083 -7.768 1.00 0.00 O ATOM 476 CB ASN A 35 -7.585 -1.857 -7.306 1.00 0.00 C ATOM 477 CG ASN A 35 -8.188 -0.451 -7.287 1.00 0.00 C ATOM 478 OD1 ASN A 35 -8.438 0.159 -8.313 1.00 0.00 O ATOM 479 ND2 ASN A 35 -8.407 0.027 -6.065 1.00 0.00 N ATOM 0 H ASN A 35 -5.012 -0.045 -7.275 1.00 0.00 H new ATOM 0 HA ASN A 35 -5.957 -1.545 -5.934 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -7.736 -2.308 -8.287 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -8.102 -2.488 -6.583 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -8.808 0.957 -5.946 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -8.174 -0.537 -5.248 1.00 0.00 H new ATOM 486 N SER A 36 -4.233 -3.353 -6.941 1.00 0.00 N ATOM 487 CA SER A 36 -3.548 -4.616 -7.157 1.00 0.00 C ATOM 488 C SER A 36 -2.950 -5.119 -5.842 1.00 0.00 C ATOM 489 O SER A 36 -2.486 -4.327 -5.023 1.00 0.00 O ATOM 490 CB SER A 36 -2.453 -4.474 -8.217 1.00 0.00 C ATOM 491 OG SER A 36 -1.778 -5.706 -8.455 1.00 0.00 O ATOM 0 H SER A 36 -3.656 -2.620 -6.527 1.00 0.00 H new ATOM 0 HA SER A 36 -4.276 -5.342 -7.519 1.00 0.00 H new ATOM 0 HB2 SER A 36 -2.893 -4.116 -9.148 1.00 0.00 H new ATOM 0 HB3 SER A 36 -1.732 -3.722 -7.896 1.00 0.00 H new ATOM 0 HG SER A 36 -1.330 -5.671 -9.326 1.00 0.00 H new ATOM 497 N LEU A 37 -2.981 -6.434 -5.680 1.00 0.00 N ATOM 498 CA LEU A 37 -2.449 -7.053 -4.478 1.00 0.00 C ATOM 499 C LEU A 37 -0.955 -7.325 -4.668 1.00 0.00 C ATOM 500 O LEU A 37 -0.122 -6.757 -3.963 1.00 0.00 O ATOM 501 CB LEU A 37 -3.259 -8.298 -4.112 1.00 0.00 C ATOM 502 CG LEU A 37 -2.619 -9.238 -3.089 1.00 0.00 C ATOM 503 CD1 LEU A 37 -2.649 -8.625 -1.687 1.00 0.00 C ATOM 504 CD2 LEU A 37 -3.277 -10.618 -3.125 1.00 0.00 C ATOM 0 H LEU A 37 -3.366 -7.088 -6.361 1.00 0.00 H new ATOM 0 HA LEU A 37 -2.545 -6.378 -3.628 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -4.226 -7.977 -3.726 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -3.452 -8.863 -5.024 1.00 0.00 H new ATOM 0 HG LEU A 37 -1.572 -9.374 -3.359 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -2.188 -9.314 -0.979 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -2.098 -7.684 -1.689 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -3.682 -8.440 -1.393 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -2.803 -11.266 -2.388 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -4.338 -10.521 -2.894 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -3.160 -11.051 -4.118 1.00 0.00 H new ATOM 516 N GLU A 38 -0.662 -8.193 -5.624 1.00 0.00 N ATOM 517 CA GLU A 38 0.717 -8.548 -5.916 1.00 0.00 C ATOM 518 C GLU A 38 1.581 -7.288 -6.004 1.00 0.00 C ATOM 519 O GLU A 38 2.527 -7.126 -5.234 1.00 0.00 O ATOM 520 CB GLU A 38 0.811 -9.368 -7.204 1.00 0.00 C ATOM 521 CG GLU A 38 1.310 -10.785 -6.917 1.00 0.00 C ATOM 522 CD GLU A 38 2.096 -11.342 -8.106 1.00 0.00 C ATOM 523 OE1 GLU A 38 1.723 -10.993 -9.246 1.00 0.00 O ATOM 524 OE2 GLU A 38 3.053 -12.104 -7.847 1.00 0.00 O ATOM 0 H GLU A 38 -1.356 -8.661 -6.207 1.00 0.00 H new ATOM 0 HA GLU A 38 1.093 -9.168 -5.102 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -0.167 -9.413 -7.683 1.00 0.00 H new ATOM 0 HB3 GLU A 38 1.486 -8.876 -7.904 1.00 0.00 H new ATOM 0 HG2 GLU A 38 1.943 -10.779 -6.029 1.00 0.00 H new ATOM 0 HG3 GLU A 38 0.463 -11.436 -6.700 1.00 0.00 H new ATOM 531 N ARG A 39 1.226 -6.429 -6.947 1.00 0.00 N ATOM 532 CA ARG A 39 1.957 -5.189 -7.145 1.00 0.00 C ATOM 533 C ARG A 39 2.093 -4.436 -5.820 1.00 0.00 C ATOM 534 O ARG A 39 3.191 -4.030 -5.442 1.00 0.00 O ATOM 535 CB ARG A 39 1.254 -4.291 -8.165 1.00 0.00 C ATOM 536 CG ARG A 39 1.540 -4.756 -9.594 1.00 0.00 C ATOM 537 CD ARG A 39 2.190 -3.638 -10.414 1.00 0.00 C ATOM 538 NE ARG A 39 3.645 -3.596 -10.147 1.00 0.00 N ATOM 539 CZ ARG A 39 4.538 -4.415 -10.720 1.00 0.00 C ATOM 540 NH1 ARG A 39 4.130 -5.344 -11.594 1.00 0.00 N ATOM 541 NH2 ARG A 39 5.839 -4.303 -10.418 1.00 0.00 N ATOM 0 H ARG A 39 0.441 -6.567 -7.583 1.00 0.00 H new ATOM 0 HA ARG A 39 2.946 -5.444 -7.525 1.00 0.00 H new ATOM 0 HB2 ARG A 39 0.179 -4.301 -7.984 1.00 0.00 H new ATOM 0 HB3 ARG A 39 1.589 -3.261 -8.040 1.00 0.00 H new ATOM 0 HG2 ARG A 39 2.197 -5.626 -9.573 1.00 0.00 H new ATOM 0 HG3 ARG A 39 0.611 -5.069 -10.071 1.00 0.00 H new ATOM 0 HD2 ARG A 39 2.011 -3.804 -11.476 1.00 0.00 H new ATOM 0 HD3 ARG A 39 1.737 -2.679 -10.160 1.00 0.00 H new ATOM 0 HE ARG A 39 3.990 -2.900 -9.486 1.00 0.00 H new ATOM 0 HH11 ARG A 39 3.140 -5.428 -11.824 1.00 0.00 H new ATOM 0 HH12 ARG A 39 4.809 -5.967 -12.030 1.00 0.00 H new ATOM 0 HH21 ARG A 39 6.149 -3.595 -9.752 1.00 0.00 H new ATOM 0 HH22 ARG A 39 6.519 -4.926 -10.854 1.00 0.00 H new ATOM 555 N ALA A 40 0.961 -4.272 -5.151 1.00 0.00 N ATOM 556 CA ALA A 40 0.940 -3.574 -3.877 1.00 0.00 C ATOM 557 C ALA A 40 2.124 -4.039 -3.026 1.00 0.00 C ATOM 558 O ALA A 40 3.024 -3.255 -2.728 1.00 0.00 O ATOM 559 CB ALA A 40 -0.404 -3.814 -3.186 1.00 0.00 C ATOM 0 H ALA A 40 0.052 -4.610 -5.467 1.00 0.00 H new ATOM 0 HA ALA A 40 1.043 -2.499 -4.026 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -0.420 -3.291 -2.230 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -1.210 -3.441 -3.818 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -0.541 -4.882 -3.017 1.00 0.00 H new ATOM 565 N VAL A 41 2.084 -5.311 -2.659 1.00 0.00 N ATOM 566 CA VAL A 41 3.143 -5.890 -1.849 1.00 0.00 C ATOM 567 C VAL A 41 4.500 -5.439 -2.393 1.00 0.00 C ATOM 568 O VAL A 41 5.423 -5.172 -1.626 1.00 0.00 O ATOM 569 CB VAL A 41 2.993 -7.412 -1.801 1.00 0.00 C ATOM 570 CG1 VAL A 41 4.248 -8.068 -1.223 1.00 0.00 C ATOM 571 CG2 VAL A 41 1.748 -7.815 -1.009 1.00 0.00 C ATOM 0 H VAL A 41 1.335 -5.957 -2.907 1.00 0.00 H new ATOM 0 HA VAL A 41 3.073 -5.538 -0.820 1.00 0.00 H new ATOM 0 HB VAL A 41 2.869 -7.770 -2.823 1.00 0.00 H new ATOM 0 HG11 VAL A 41 4.115 -9.150 -1.200 1.00 0.00 H new ATOM 0 HG12 VAL A 41 5.108 -7.821 -1.846 1.00 0.00 H new ATOM 0 HG13 VAL A 41 4.417 -7.701 -0.210 1.00 0.00 H new ATOM 0 HG21 VAL A 41 1.665 -8.902 -0.990 1.00 0.00 H new ATOM 0 HG22 VAL A 41 1.828 -7.439 0.011 1.00 0.00 H new ATOM 0 HG23 VAL A 41 0.862 -7.391 -1.483 1.00 0.00 H new ATOM 581 N ASP A 42 4.578 -5.370 -3.714 1.00 0.00 N ATOM 582 CA ASP A 42 5.807 -4.956 -4.370 1.00 0.00 C ATOM 583 C ASP A 42 6.044 -3.468 -4.108 1.00 0.00 C ATOM 584 O ASP A 42 7.121 -3.077 -3.659 1.00 0.00 O ATOM 585 CB ASP A 42 5.719 -5.161 -5.884 1.00 0.00 C ATOM 586 CG ASP A 42 6.887 -5.935 -6.500 1.00 0.00 C ATOM 587 OD1 ASP A 42 7.710 -6.446 -5.710 1.00 0.00 O ATOM 588 OD2 ASP A 42 6.930 -5.997 -7.748 1.00 0.00 O ATOM 0 H ASP A 42 3.811 -5.594 -4.348 1.00 0.00 H new ATOM 0 HA ASP A 42 6.622 -5.560 -3.971 1.00 0.00 H new ATOM 0 HB2 ASP A 42 4.793 -5.689 -6.111 1.00 0.00 H new ATOM 0 HB3 ASP A 42 5.656 -4.185 -6.365 1.00 0.00 H new ATOM 593 N TRP A 43 5.021 -2.678 -4.398 1.00 0.00 N ATOM 594 CA TRP A 43 5.105 -1.241 -4.199 1.00 0.00 C ATOM 595 C TRP A 43 5.433 -0.986 -2.727 1.00 0.00 C ATOM 596 O TRP A 43 6.091 -0.001 -2.395 1.00 0.00 O ATOM 597 CB TRP A 43 3.819 -0.549 -4.654 1.00 0.00 C ATOM 598 CG TRP A 43 3.907 0.979 -4.672 1.00 0.00 C ATOM 599 CD1 TRP A 43 4.221 1.775 -5.703 1.00 0.00 C ATOM 600 CD2 TRP A 43 3.664 1.867 -3.561 1.00 0.00 C ATOM 601 NE1 TRP A 43 4.199 3.106 -5.340 1.00 0.00 N ATOM 602 CE2 TRP A 43 3.849 3.164 -3.996 1.00 0.00 C ATOM 603 CE3 TRP A 43 3.301 1.585 -2.233 1.00 0.00 C ATOM 604 CZ2 TRP A 43 3.693 4.281 -3.166 1.00 0.00 C ATOM 605 CZ3 TRP A 43 3.148 2.712 -1.416 1.00 0.00 C ATOM 606 CH2 TRP A 43 3.331 4.023 -1.838 1.00 0.00 C ATOM 0 H TRP A 43 4.129 -3.006 -4.769 1.00 0.00 H new ATOM 0 HA TRP A 43 5.898 -0.812 -4.811 1.00 0.00 H new ATOM 0 HB2 TRP A 43 3.564 -0.900 -5.654 1.00 0.00 H new ATOM 0 HB3 TRP A 43 3.005 -0.848 -3.994 1.00 0.00 H new ATOM 0 HD1 TRP A 43 4.461 1.419 -6.694 1.00 0.00 H new ATOM 0 HE1 TRP A 43 4.402 3.901 -5.946 1.00 0.00 H new ATOM 0 HE3 TRP A 43 3.152 0.578 -1.871 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 3.844 5.287 -3.530 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 2.868 2.551 -0.385 1.00 0.00 H new ATOM 0 HH2 TRP A 43 3.195 4.840 -1.145 1.00 0.00 H new ATOM 617 N ILE A 44 4.960 -1.891 -1.883 1.00 0.00 N ATOM 618 CA ILE A 44 5.195 -1.777 -0.453 1.00 0.00 C ATOM 619 C ILE A 44 6.675 -2.034 -0.162 1.00 0.00 C ATOM 620 O ILE A 44 7.398 -1.127 0.246 1.00 0.00 O ATOM 621 CB ILE A 44 4.247 -2.694 0.321 1.00 0.00 C ATOM 622 CG1 ILE A 44 2.850 -2.079 0.424 1.00 0.00 C ATOM 623 CG2 ILE A 44 4.823 -3.044 1.695 1.00 0.00 C ATOM 624 CD1 ILE A 44 1.909 -2.984 1.221 1.00 0.00 C ATOM 0 H ILE A 44 4.415 -2.707 -2.162 1.00 0.00 H new ATOM 0 HA ILE A 44 4.973 -0.767 -0.110 1.00 0.00 H new ATOM 0 HB ILE A 44 4.147 -3.627 -0.233 1.00 0.00 H new ATOM 0 HG12 ILE A 44 2.913 -1.102 0.904 1.00 0.00 H new ATOM 0 HG13 ILE A 44 2.445 -1.918 -0.575 1.00 0.00 H new ATOM 0 HG21 ILE A 44 4.129 -3.697 2.225 1.00 0.00 H new ATOM 0 HG22 ILE A 44 5.778 -3.554 1.570 1.00 0.00 H new ATOM 0 HG23 ILE A 44 4.972 -2.130 2.270 1.00 0.00 H new ATOM 0 HD11 ILE A 44 0.923 -2.523 1.279 1.00 0.00 H new ATOM 0 HD12 ILE A 44 1.829 -3.952 0.726 1.00 0.00 H new ATOM 0 HD13 ILE A 44 2.304 -3.123 2.227 1.00 0.00 H new ATOM 636 N PHE A 45 7.081 -3.276 -0.383 1.00 0.00 N ATOM 637 CA PHE A 45 8.462 -3.664 -0.149 1.00 0.00 C ATOM 638 C PHE A 45 9.426 -2.577 -0.629 1.00 0.00 C ATOM 639 O PHE A 45 10.392 -2.251 0.060 1.00 0.00 O ATOM 640 CB PHE A 45 8.710 -4.941 -0.955 1.00 0.00 C ATOM 641 CG PHE A 45 8.516 -6.230 -0.153 1.00 0.00 C ATOM 642 CD1 PHE A 45 7.361 -6.435 0.536 1.00 0.00 C ATOM 643 CD2 PHE A 45 9.497 -7.171 -0.131 1.00 0.00 C ATOM 644 CE1 PHE A 45 7.181 -7.631 1.280 1.00 0.00 C ATOM 645 CE2 PHE A 45 9.317 -8.367 0.613 1.00 0.00 C ATOM 646 CZ PHE A 45 8.163 -8.572 1.303 1.00 0.00 C ATOM 0 H PHE A 45 6.478 -4.026 -0.721 1.00 0.00 H new ATOM 0 HA PHE A 45 8.630 -3.816 0.917 1.00 0.00 H new ATOM 0 HB2 PHE A 45 8.037 -4.954 -1.812 1.00 0.00 H new ATOM 0 HB3 PHE A 45 9.727 -4.919 -1.348 1.00 0.00 H new ATOM 0 HD1 PHE A 45 6.581 -5.688 0.517 1.00 0.00 H new ATOM 0 HD2 PHE A 45 10.413 -7.009 -0.679 1.00 0.00 H new ATOM 0 HE1 PHE A 45 6.264 -7.794 1.828 1.00 0.00 H new ATOM 0 HE2 PHE A 45 10.097 -9.114 0.631 1.00 0.00 H new ATOM 0 HZ PHE A 45 8.026 -9.482 1.869 1.00 0.00 H new ATOM 656 N SER A 46 9.131 -2.047 -1.806 1.00 0.00 N ATOM 657 CA SER A 46 9.959 -1.003 -2.386 1.00 0.00 C ATOM 658 C SER A 46 10.168 0.123 -1.372 1.00 0.00 C ATOM 659 O SER A 46 11.301 0.527 -1.113 1.00 0.00 O ATOM 660 CB SER A 46 9.334 -0.453 -3.669 1.00 0.00 C ATOM 661 OG SER A 46 10.294 0.204 -4.492 1.00 0.00 O ATOM 0 H SER A 46 8.330 -2.321 -2.375 1.00 0.00 H new ATOM 0 HA SER A 46 10.926 -1.436 -2.642 1.00 0.00 H new ATOM 0 HB2 SER A 46 8.876 -1.269 -4.228 1.00 0.00 H new ATOM 0 HB3 SER A 46 8.537 0.245 -3.413 1.00 0.00 H new ATOM 0 HG SER A 46 9.856 0.539 -5.302 1.00 0.00 H new