USER MOD reduce.3.24.130724 H: found=0, std=0, add=512, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 513 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: A 18 THR OG1 : rot -37:sc= 0.267 USER MOD Set 1.2: A 19 SER OG : rot 180:sc= 0.00343 USER MOD Single : A 6 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.0026) USER MOD Single : A 7 MET CE :methyl -145:sc= -0.364 (180deg=-1.83) USER MOD Single : A 8 LYS NZ :NH3+ 156:sc= 1.49 (180deg=1.25) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 160:sc= -0.0953 (180deg=-0.655) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=-0.056) USER MOD Single : A 32 GLN : amide:sc= -0.0289 K(o=-0.029,f=-1.3) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 SER OG : rot 160:sc= 0.561 USER MOD Single : A 40 ASN : amide:sc= -0.0347 K(o=-0.035,f=-1.3) USER MOD Single : A 41 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 TYR OH : rot 86:sc= 1.06 USER MOD Single : A 48 GLN : amide:sc= -0.0116 K(o=-0.012,f=-1.2) USER MOD Single : A 50 HIS : no HE2:sc= 0.98 K(o=0.98,f=-3!) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 57 MET CE :methyl -159:sc= -2.57 (180deg=-4.03) USER MOD Single : A 58 LYS NZ :NH3+ -147:sc= 0.734 (180deg=-1.14!) USER MOD Single : A 59 LYS NZ :NH3+ 161:sc= 1.26 (180deg=1.09) USER MOD Single : A 60 GLN : amide:sc= -1.31 K(o=-1.3,f=-7.1!) USER MOD Single : A 64 MET CE :methyl -153:sc= 0 (180deg=-0.0588) USER MOD ----------------------------------------------------------------- ATOM 25 N VAL A 3 -4.733 7.321 7.955 1.00 0.00 N ATOM 26 CA VAL A 3 -3.404 7.878 7.993 1.00 0.00 C ATOM 27 C VAL A 3 -2.620 7.396 6.774 1.00 0.00 C ATOM 28 O VAL A 3 -2.828 6.277 6.302 1.00 0.00 O ATOM 29 CB VAL A 3 -2.688 7.523 9.295 1.00 0.00 C ATOM 30 CG1 VAL A 3 -2.878 8.600 10.369 1.00 0.00 C ATOM 31 CG2 VAL A 3 -3.139 6.168 9.814 1.00 0.00 C ATOM 0 HA VAL A 3 -3.474 8.965 7.961 1.00 0.00 H new ATOM 0 HB VAL A 3 -1.623 7.471 9.068 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -2.352 8.305 11.277 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.477 9.548 10.009 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -3.940 8.714 10.586 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -2.614 5.940 10.741 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -4.213 6.189 10.001 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -2.915 5.401 9.072 1.00 0.00 H new ATOM 41 N VAL A 4 -1.734 8.260 6.274 1.00 0.00 N ATOM 42 CA VAL A 4 -0.920 8.054 5.102 1.00 0.00 C ATOM 43 C VAL A 4 0.282 7.159 5.411 1.00 0.00 C ATOM 44 O VAL A 4 1.110 7.490 6.257 1.00 0.00 O ATOM 45 CB VAL A 4 -0.606 9.423 4.497 1.00 0.00 C ATOM 46 CG1 VAL A 4 0.381 10.189 5.353 1.00 0.00 C ATOM 47 CG2 VAL A 4 -0.048 9.290 3.091 1.00 0.00 C ATOM 0 H VAL A 4 -1.566 9.167 6.709 1.00 0.00 H new ATOM 0 HA VAL A 4 -1.449 7.491 4.333 1.00 0.00 H new ATOM 0 HB VAL A 4 -1.546 9.974 4.457 1.00 0.00 H new ATOM 0 HG11 VAL A 4 0.584 11.158 4.896 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -0.039 10.338 6.348 1.00 0.00 H new ATOM 0 HG13 VAL A 4 1.310 9.624 5.432 1.00 0.00 H new ATOM 0 HG21 VAL A 4 0.165 10.280 2.689 1.00 0.00 H new ATOM 0 HG22 VAL A 4 0.871 8.704 3.118 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -0.779 8.790 2.455 1.00 0.00 H new ATOM 57 N LEU A 5 0.363 6.014 4.728 1.00 0.00 N ATOM 58 CA LEU A 5 1.454 5.051 4.864 1.00 0.00 C ATOM 59 C LEU A 5 2.189 4.949 3.536 1.00 0.00 C ATOM 60 O LEU A 5 1.551 4.762 2.502 1.00 0.00 O ATOM 61 CB LEU A 5 0.890 3.685 5.262 1.00 0.00 C ATOM 62 CG LEU A 5 1.844 2.477 5.159 1.00 0.00 C ATOM 63 CD1 LEU A 5 1.861 1.889 3.744 1.00 0.00 C ATOM 64 CD2 LEU A 5 3.269 2.681 5.704 1.00 0.00 C ATOM 0 H LEU A 5 -0.344 5.727 4.051 1.00 0.00 H new ATOM 0 HA LEU A 5 2.147 5.381 5.638 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.537 3.751 6.291 1.00 0.00 H new ATOM 0 HB3 LEU A 5 0.019 3.483 4.638 1.00 0.00 H new ATOM 0 HG LEU A 5 1.409 1.751 5.845 1.00 0.00 H new ATOM 0 HD11 LEU A 5 2.544 1.040 3.711 1.00 0.00 H new ATOM 0 HD12 LEU A 5 0.858 1.558 3.475 1.00 0.00 H new ATOM 0 HD13 LEU A 5 2.193 2.650 3.038 1.00 0.00 H new ATOM 0 HD21 LEU A 5 3.843 1.763 5.575 1.00 0.00 H new ATOM 0 HD22 LEU A 5 3.754 3.491 5.160 1.00 0.00 H new ATOM 0 HD23 LEU A 5 3.221 2.933 6.763 1.00 0.00 H new ATOM 76 N LYS A 6 3.522 5.038 3.574 1.00 0.00 N ATOM 77 CA LYS A 6 4.398 4.952 2.410 1.00 0.00 C ATOM 78 C LYS A 6 5.036 3.558 2.319 1.00 0.00 C ATOM 79 O LYS A 6 5.757 3.145 3.232 1.00 0.00 O ATOM 80 CB LYS A 6 5.441 6.089 2.465 1.00 0.00 C ATOM 81 CG LYS A 6 5.345 7.027 1.240 1.00 0.00 C ATOM 82 CD LYS A 6 6.658 7.124 0.457 1.00 0.00 C ATOM 83 CE LYS A 6 7.443 8.413 0.737 1.00 0.00 C ATOM 84 NZ LYS A 6 7.837 8.529 2.150 1.00 0.00 N ATOM 0 H LYS A 6 4.034 5.176 4.445 1.00 0.00 H new ATOM 0 HA LYS A 6 3.819 5.085 1.496 1.00 0.00 H new ATOM 0 HB2 LYS A 6 5.297 6.669 3.377 1.00 0.00 H new ATOM 0 HB3 LYS A 6 6.442 5.660 2.515 1.00 0.00 H new ATOM 0 HG2 LYS A 6 4.558 6.669 0.576 1.00 0.00 H new ATOM 0 HG3 LYS A 6 5.053 8.023 1.574 1.00 0.00 H new ATOM 0 HD2 LYS A 6 7.283 6.266 0.704 1.00 0.00 H new ATOM 0 HD3 LYS A 6 6.441 7.064 -0.610 1.00 0.00 H new ATOM 0 HE2 LYS A 6 8.334 8.437 0.110 1.00 0.00 H new ATOM 0 HE3 LYS A 6 6.835 9.274 0.459 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 8.379 9.406 2.288 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 6.986 8.550 2.747 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 8.425 7.713 2.414 1.00 0.00 H new ATOM 98 N MET A 7 4.768 2.840 1.221 1.00 0.00 N ATOM 99 CA MET A 7 5.326 1.528 0.931 1.00 0.00 C ATOM 100 C MET A 7 6.251 1.612 -0.282 1.00 0.00 C ATOM 101 O MET A 7 6.067 2.461 -1.154 1.00 0.00 O ATOM 102 CB MET A 7 4.209 0.486 0.740 1.00 0.00 C ATOM 103 CG MET A 7 3.401 0.619 -0.553 1.00 0.00 C ATOM 104 SD MET A 7 2.448 -0.872 -0.971 1.00 0.00 S ATOM 105 CE MET A 7 1.254 -0.238 -2.175 1.00 0.00 C ATOM 0 H MET A 7 4.137 3.173 0.492 1.00 0.00 H new ATOM 0 HA MET A 7 5.922 1.197 1.781 1.00 0.00 H new ATOM 0 HB2 MET A 7 4.654 -0.508 0.769 1.00 0.00 H new ATOM 0 HB3 MET A 7 3.524 0.554 1.585 1.00 0.00 H new ATOM 0 HG2 MET A 7 2.717 1.463 -0.459 1.00 0.00 H new ATOM 0 HG3 MET A 7 4.080 0.848 -1.374 1.00 0.00 H new ATOM 0 HE1 MET A 7 0.305 -0.762 -2.057 1.00 0.00 H new ATOM 0 HE2 MET A 7 1.103 0.829 -2.010 1.00 0.00 H new ATOM 0 HE3 MET A 7 1.634 -0.399 -3.184 1.00 0.00 H new ATOM 115 N LYS A 8 7.225 0.706 -0.346 1.00 0.00 N ATOM 116 CA LYS A 8 8.057 0.483 -1.513 1.00 0.00 C ATOM 117 C LYS A 8 7.495 -0.743 -2.230 1.00 0.00 C ATOM 118 O LYS A 8 7.170 -1.734 -1.572 1.00 0.00 O ATOM 119 CB LYS A 8 9.523 0.298 -1.081 1.00 0.00 C ATOM 120 CG LYS A 8 10.456 1.418 -1.568 1.00 0.00 C ATOM 121 CD LYS A 8 10.480 1.499 -3.103 1.00 0.00 C ATOM 122 CE LYS A 8 11.722 2.170 -3.714 1.00 0.00 C ATOM 123 NZ LYS A 8 11.480 3.574 -4.112 1.00 0.00 N ATOM 0 H LYS A 8 7.458 0.094 0.436 1.00 0.00 H new ATOM 0 HA LYS A 8 8.045 1.334 -2.194 1.00 0.00 H new ATOM 0 HB2 LYS A 8 9.568 0.247 0.007 1.00 0.00 H new ATOM 0 HB3 LYS A 8 9.887 -0.657 -1.461 1.00 0.00 H new ATOM 0 HG2 LYS A 8 10.127 2.372 -1.157 1.00 0.00 H new ATOM 0 HG3 LYS A 8 11.465 1.241 -1.195 1.00 0.00 H new ATOM 0 HD2 LYS A 8 10.401 0.488 -3.504 1.00 0.00 H new ATOM 0 HD3 LYS A 8 9.595 2.043 -3.434 1.00 0.00 H new ATOM 0 HE2 LYS A 8 12.538 2.138 -2.992 1.00 0.00 H new ATOM 0 HE3 LYS A 8 12.044 1.601 -4.586 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 12.382 4.091 -4.127 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 11.051 3.597 -5.059 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 10.836 4.022 -3.430 1.00 0.00 H new ATOM 137 N VAL A 9 7.341 -0.663 -3.555 1.00 0.00 N ATOM 138 CA VAL A 9 6.754 -1.720 -4.368 1.00 0.00 C ATOM 139 C VAL A 9 7.804 -2.132 -5.390 1.00 0.00 C ATOM 140 O VAL A 9 7.674 -1.878 -6.587 1.00 0.00 O ATOM 141 CB VAL A 9 5.442 -1.239 -5.014 1.00 0.00 C ATOM 142 CG1 VAL A 9 4.725 -2.401 -5.714 1.00 0.00 C ATOM 143 CG2 VAL A 9 4.494 -0.679 -3.952 1.00 0.00 C ATOM 0 H VAL A 9 7.627 0.153 -4.097 1.00 0.00 H new ATOM 0 HA VAL A 9 6.482 -2.587 -3.766 1.00 0.00 H new ATOM 0 HB VAL A 9 5.700 -0.465 -5.737 1.00 0.00 H new ATOM 0 HG11 VAL A 9 3.800 -2.040 -6.164 1.00 0.00 H new ATOM 0 HG12 VAL A 9 5.370 -2.812 -6.491 1.00 0.00 H new ATOM 0 HG13 VAL A 9 4.495 -3.178 -4.985 1.00 0.00 H new ATOM 0 HG21 VAL A 9 3.572 -0.344 -4.427 1.00 0.00 H new ATOM 0 HG22 VAL A 9 4.265 -1.456 -3.223 1.00 0.00 H new ATOM 0 HG23 VAL A 9 4.969 0.163 -3.448 1.00 0.00 H new ATOM 153 N GLU A 10 8.874 -2.746 -4.893 1.00 0.00 N ATOM 154 CA GLU A 10 9.980 -3.121 -5.754 1.00 0.00 C ATOM 155 C GLU A 10 9.538 -4.245 -6.704 1.00 0.00 C ATOM 156 O GLU A 10 8.664 -5.048 -6.374 1.00 0.00 O ATOM 157 CB GLU A 10 11.208 -3.492 -4.918 1.00 0.00 C ATOM 158 CG GLU A 10 11.602 -2.407 -3.899 1.00 0.00 C ATOM 159 CD GLU A 10 12.312 -1.183 -4.474 1.00 0.00 C ATOM 160 OE1 GLU A 10 12.101 -0.868 -5.663 1.00 0.00 O ATOM 161 OE2 GLU A 10 13.029 -0.536 -3.680 1.00 0.00 O ATOM 0 H GLU A 10 8.994 -2.990 -3.910 1.00 0.00 H new ATOM 0 HA GLU A 10 10.274 -2.273 -6.372 1.00 0.00 H new ATOM 0 HB2 GLU A 10 11.010 -4.424 -4.388 1.00 0.00 H new ATOM 0 HB3 GLU A 10 12.050 -3.677 -5.585 1.00 0.00 H new ATOM 0 HG2 GLU A 10 10.701 -2.073 -3.385 1.00 0.00 H new ATOM 0 HG3 GLU A 10 12.249 -2.859 -3.147 1.00 0.00 H new ATOM 168 N GLY A 11 10.130 -4.305 -7.900 1.00 0.00 N ATOM 169 CA GLY A 11 9.954 -5.423 -8.820 1.00 0.00 C ATOM 170 C GLY A 11 8.958 -5.139 -9.945 1.00 0.00 C ATOM 171 O GLY A 11 9.201 -5.534 -11.084 1.00 0.00 O ATOM 0 H GLY A 11 10.747 -3.574 -8.255 1.00 0.00 H new ATOM 0 HA2 GLY A 11 10.919 -5.679 -9.257 1.00 0.00 H new ATOM 0 HA3 GLY A 11 9.617 -6.295 -8.259 1.00 0.00 H new ATOM 256 N THR A 18 -0.165 -1.070 -11.625 1.00 0.00 N ATOM 257 CA THR A 18 -0.544 0.004 -10.725 1.00 0.00 C ATOM 258 C THR A 18 -2.047 -0.092 -10.522 1.00 0.00 C ATOM 259 O THR A 18 -2.489 -0.614 -9.508 1.00 0.00 O ATOM 260 CB THR A 18 -0.133 1.352 -11.339 1.00 0.00 C ATOM 261 OG1 THR A 18 -0.649 1.474 -12.653 1.00 0.00 O ATOM 262 CG2 THR A 18 1.386 1.451 -11.446 1.00 0.00 C ATOM 0 HA THR A 18 -0.043 -0.076 -9.761 1.00 0.00 H new ATOM 0 HB THR A 18 -0.526 2.137 -10.693 1.00 0.00 H new ATOM 0 HG1 THR A 18 -0.620 0.601 -13.098 1.00 0.00 H new ATOM 0 HG21 THR A 18 1.658 2.412 -11.883 1.00 0.00 H new ATOM 0 HG22 THR A 18 1.827 1.366 -10.453 1.00 0.00 H new ATOM 0 HG23 THR A 18 1.759 0.646 -12.079 1.00 0.00 H new ATOM 270 N SER A 19 -2.846 0.326 -11.503 1.00 0.00 N ATOM 271 CA SER A 19 -4.275 0.498 -11.317 1.00 0.00 C ATOM 272 C SER A 19 -4.981 -0.753 -10.814 1.00 0.00 C ATOM 273 O SER A 19 -5.865 -0.662 -9.965 1.00 0.00 O ATOM 274 CB SER A 19 -4.900 1.032 -12.607 1.00 0.00 C ATOM 275 OG SER A 19 -4.111 2.095 -13.102 1.00 0.00 O ATOM 0 H SER A 19 -2.517 0.552 -12.442 1.00 0.00 H new ATOM 0 HA SER A 19 -4.414 1.231 -10.522 1.00 0.00 H new ATOM 0 HB2 SER A 19 -4.966 0.237 -13.349 1.00 0.00 H new ATOM 0 HB3 SER A 19 -5.917 1.376 -12.417 1.00 0.00 H new ATOM 0 HG SER A 19 -4.507 2.439 -13.930 1.00 0.00 H new ATOM 281 N THR A 20 -4.568 -1.917 -11.307 1.00 0.00 N ATOM 282 CA THR A 20 -5.032 -3.190 -10.783 1.00 0.00 C ATOM 283 C THR A 20 -4.801 -3.269 -9.272 1.00 0.00 C ATOM 284 O THR A 20 -5.726 -3.551 -8.511 1.00 0.00 O ATOM 285 CB THR A 20 -4.375 -4.335 -11.580 1.00 0.00 C ATOM 286 OG1 THR A 20 -5.249 -4.718 -12.620 1.00 0.00 O ATOM 287 CG2 THR A 20 -4.030 -5.560 -10.732 1.00 0.00 C ATOM 0 H THR A 20 -3.905 -2.001 -12.078 1.00 0.00 H new ATOM 0 HA THR A 20 -6.109 -3.289 -10.915 1.00 0.00 H new ATOM 0 HB THR A 20 -3.429 -3.954 -11.966 1.00 0.00 H new ATOM 0 HG1 THR A 20 -4.843 -5.445 -13.137 1.00 0.00 H new ATOM 0 HG21 THR A 20 -3.572 -6.322 -11.363 1.00 0.00 H new ATOM 0 HG22 THR A 20 -3.333 -5.273 -9.945 1.00 0.00 H new ATOM 0 HG23 THR A 20 -4.939 -5.960 -10.283 1.00 0.00 H new ATOM 295 N ILE A 21 -3.566 -3.014 -8.836 1.00 0.00 N ATOM 296 CA ILE A 21 -3.214 -2.985 -7.435 1.00 0.00 C ATOM 297 C ILE A 21 -4.063 -1.923 -6.742 1.00 0.00 C ATOM 298 O ILE A 21 -4.747 -2.242 -5.780 1.00 0.00 O ATOM 299 CB ILE A 21 -1.688 -2.792 -7.313 1.00 0.00 C ATOM 300 CG1 ILE A 21 -0.971 -4.106 -7.673 1.00 0.00 C ATOM 301 CG2 ILE A 21 -1.222 -2.292 -5.945 1.00 0.00 C ATOM 302 CD1 ILE A 21 -0.405 -4.085 -9.092 1.00 0.00 C ATOM 0 H ILE A 21 -2.782 -2.821 -9.460 1.00 0.00 H new ATOM 0 HA ILE A 21 -3.435 -3.922 -6.924 1.00 0.00 H new ATOM 0 HB ILE A 21 -1.423 -2.003 -8.017 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -0.162 -4.283 -6.964 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -1.669 -4.937 -7.574 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -0.137 -2.184 -5.947 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -1.682 -1.327 -5.734 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -1.514 -3.008 -5.177 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.091 -5.033 -9.300 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.216 -3.936 -9.805 1.00 0.00 H new ATOM 0 HD13 ILE A 21 0.314 -3.271 -9.185 1.00 0.00 H new ATOM 314 N GLU A 22 -4.071 -0.686 -7.232 1.00 0.00 N ATOM 315 CA GLU A 22 -4.732 0.424 -6.568 1.00 0.00 C ATOM 316 C GLU A 22 -6.214 0.109 -6.362 1.00 0.00 C ATOM 317 O GLU A 22 -6.709 0.008 -5.245 1.00 0.00 O ATOM 318 CB GLU A 22 -4.509 1.696 -7.397 1.00 0.00 C ATOM 319 CG GLU A 22 -3.027 2.086 -7.331 1.00 0.00 C ATOM 320 CD GLU A 22 -2.666 3.206 -8.290 1.00 0.00 C ATOM 321 OE1 GLU A 22 -2.619 2.909 -9.500 1.00 0.00 O ATOM 322 OE2 GLU A 22 -2.391 4.317 -7.784 1.00 0.00 O ATOM 0 H GLU A 22 -3.615 -0.428 -8.107 1.00 0.00 H new ATOM 0 HA GLU A 22 -4.308 0.586 -5.577 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -4.808 1.527 -8.432 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -5.129 2.507 -7.015 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -2.783 2.393 -6.314 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -2.416 1.212 -7.556 1.00 0.00 H new ATOM 329 N GLY A 23 -6.905 -0.091 -7.473 1.00 0.00 N ATOM 330 CA GLY A 23 -8.292 -0.517 -7.544 1.00 0.00 C ATOM 331 C GLY A 23 -8.591 -1.693 -6.612 1.00 0.00 C ATOM 332 O GLY A 23 -9.500 -1.603 -5.788 1.00 0.00 O ATOM 0 H GLY A 23 -6.492 0.047 -8.395 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -8.940 0.321 -7.286 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -8.530 -0.800 -8.569 1.00 0.00 H new ATOM 336 N LYS A 24 -7.853 -2.805 -6.733 1.00 0.00 N ATOM 337 CA LYS A 24 -8.147 -3.985 -5.926 1.00 0.00 C ATOM 338 C LYS A 24 -7.943 -3.678 -4.443 1.00 0.00 C ATOM 339 O LYS A 24 -8.793 -3.986 -3.614 1.00 0.00 O ATOM 340 CB LYS A 24 -7.297 -5.187 -6.362 1.00 0.00 C ATOM 341 CG LYS A 24 -7.855 -6.483 -5.751 1.00 0.00 C ATOM 342 CD LYS A 24 -6.891 -7.654 -5.976 1.00 0.00 C ATOM 343 CE LYS A 24 -7.500 -8.954 -5.424 1.00 0.00 C ATOM 344 NZ LYS A 24 -6.691 -10.146 -5.760 1.00 0.00 N ATOM 0 H LYS A 24 -7.064 -2.907 -7.371 1.00 0.00 H new ATOM 0 HA LYS A 24 -9.192 -4.251 -6.083 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -7.292 -5.262 -7.449 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -6.263 -5.044 -6.047 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -8.021 -6.344 -4.683 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -8.823 -6.713 -6.197 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -6.683 -7.764 -7.040 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -5.940 -7.452 -5.484 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -7.594 -8.876 -4.341 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -8.507 -9.078 -5.823 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -7.144 -10.995 -5.366 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -6.622 -10.239 -6.794 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -5.738 -10.043 -5.357 1.00 0.00 H new ATOM 358 N ILE A 25 -6.808 -3.081 -4.091 1.00 0.00 N ATOM 359 CA ILE A 25 -6.493 -2.704 -2.731 1.00 0.00 C ATOM 360 C ILE A 25 -7.544 -1.728 -2.197 1.00 0.00 C ATOM 361 O ILE A 25 -7.914 -1.801 -1.029 1.00 0.00 O ATOM 362 CB ILE A 25 -5.068 -2.133 -2.729 1.00 0.00 C ATOM 363 CG1 ILE A 25 -3.978 -3.160 -3.074 1.00 0.00 C ATOM 364 CG2 ILE A 25 -4.779 -1.381 -1.442 1.00 0.00 C ATOM 365 CD1 ILE A 25 -3.805 -4.192 -1.982 1.00 0.00 C ATOM 0 H ILE A 25 -6.074 -2.845 -4.759 1.00 0.00 H new ATOM 0 HA ILE A 25 -6.520 -3.560 -2.056 1.00 0.00 H new ATOM 0 HB ILE A 25 -5.030 -1.415 -3.548 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -4.234 -3.660 -4.008 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -3.032 -2.644 -3.238 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -3.763 -0.988 -1.470 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -5.484 -0.556 -1.336 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -4.883 -2.058 -0.594 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -3.025 -4.897 -2.268 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -3.523 -3.696 -1.054 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -4.743 -4.728 -1.836 1.00 0.00 H new ATOM 377 N GLY A 26 -8.096 -0.875 -3.058 1.00 0.00 N ATOM 378 CA GLY A 26 -9.211 0.003 -2.746 1.00 0.00 C ATOM 379 C GLY A 26 -10.460 -0.728 -2.240 1.00 0.00 C ATOM 380 O GLY A 26 -11.362 -0.075 -1.720 1.00 0.00 O ATOM 0 H GLY A 26 -7.767 -0.776 -4.018 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -8.893 0.722 -1.991 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -9.472 0.572 -3.638 1.00 0.00 H new ATOM 384 N LYS A 27 -10.546 -2.059 -2.381 1.00 0.00 N ATOM 385 CA LYS A 27 -11.657 -2.838 -1.860 1.00 0.00 C ATOM 386 C LYS A 27 -11.337 -3.320 -0.438 1.00 0.00 C ATOM 387 O LYS A 27 -12.239 -3.785 0.257 1.00 0.00 O ATOM 388 CB LYS A 27 -12.003 -3.945 -2.880 1.00 0.00 C ATOM 389 CG LYS A 27 -12.601 -5.227 -2.289 1.00 0.00 C ATOM 390 CD LYS A 27 -12.899 -6.298 -3.352 1.00 0.00 C ATOM 391 CE LYS A 27 -14.307 -6.215 -3.965 1.00 0.00 C ATOM 392 NZ LYS A 27 -14.506 -5.019 -4.809 1.00 0.00 N ATOM 0 H LYS A 27 -9.841 -2.618 -2.862 1.00 0.00 H new ATOM 0 HA LYS A 27 -12.562 -2.240 -1.748 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -12.707 -3.538 -3.606 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -11.097 -4.206 -3.427 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -11.910 -5.637 -1.552 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -13.522 -4.981 -1.761 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -12.163 -6.213 -4.151 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -12.770 -7.283 -2.903 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -14.489 -7.108 -4.563 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -15.045 -6.213 -3.163 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -15.311 -5.176 -5.449 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -14.700 -4.196 -4.204 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -13.648 -4.843 -5.369 1.00 0.00 H new ATOM 406 N LEU A 28 -10.078 -3.250 0.012 1.00 0.00 N ATOM 407 CA LEU A 28 -9.697 -3.805 1.283 1.00 0.00 C ATOM 408 C LEU A 28 -10.277 -3.035 2.464 1.00 0.00 C ATOM 409 O LEU A 28 -10.236 -1.806 2.541 1.00 0.00 O ATOM 410 CB LEU A 28 -8.184 -3.841 1.410 1.00 0.00 C ATOM 411 CG LEU A 28 -7.456 -4.894 0.569 1.00 0.00 C ATOM 412 CD1 LEU A 28 -7.077 -6.026 1.527 1.00 0.00 C ATOM 413 CD2 LEU A 28 -8.253 -5.528 -0.563 1.00 0.00 C ATOM 0 H LEU A 28 -9.314 -2.809 -0.500 1.00 0.00 H new ATOM 0 HA LEU A 28 -10.106 -4.815 1.313 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -7.795 -2.859 1.140 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -7.933 -4.007 2.458 1.00 0.00 H new ATOM 0 HG LEU A 28 -6.625 -4.375 0.091 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -6.553 -6.808 0.977 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -6.428 -5.637 2.312 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -7.980 -6.441 1.975 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.630 -6.256 -1.083 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -9.131 -6.028 -0.154 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -8.569 -4.755 -1.263 1.00 0.00 H new ATOM 425 N GLN A 29 -10.746 -3.815 3.431 1.00 0.00 N ATOM 426 CA GLN A 29 -11.232 -3.349 4.712 1.00 0.00 C ATOM 427 C GLN A 29 -10.169 -2.491 5.408 1.00 0.00 C ATOM 428 O GLN A 29 -9.150 -2.998 5.869 1.00 0.00 O ATOM 429 CB GLN A 29 -11.713 -4.551 5.533 1.00 0.00 C ATOM 430 CG GLN A 29 -10.563 -5.500 5.881 1.00 0.00 C ATOM 431 CD GLN A 29 -11.022 -6.946 6.027 1.00 0.00 C ATOM 432 OE1 GLN A 29 -11.551 -7.526 5.084 1.00 0.00 O ATOM 433 NE2 GLN A 29 -10.821 -7.544 7.196 1.00 0.00 N ATOM 0 H GLN A 29 -10.798 -4.829 3.334 1.00 0.00 H new ATOM 0 HA GLN A 29 -12.092 -2.692 4.587 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -12.184 -4.199 6.451 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -12.474 -5.093 4.972 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -9.800 -5.441 5.105 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -10.097 -5.175 6.811 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -10.378 -7.034 7.960 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -11.109 -8.513 7.329 1.00 0.00 H new ATOM 442 N GLY A 30 -10.405 -1.180 5.467 1.00 0.00 N ATOM 443 CA GLY A 30 -9.536 -0.243 6.158 1.00 0.00 C ATOM 444 C GLY A 30 -8.929 0.774 5.210 1.00 0.00 C ATOM 445 O GLY A 30 -8.568 1.858 5.661 1.00 0.00 O ATOM 0 H GLY A 30 -11.215 -0.740 5.030 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -10.103 0.275 6.931 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -8.739 -0.791 6.661 1.00 0.00 H new ATOM 449 N VAL A 31 -8.808 0.452 3.920 1.00 0.00 N ATOM 450 CA VAL A 31 -8.201 1.345 2.967 1.00 0.00 C ATOM 451 C VAL A 31 -9.218 2.419 2.578 1.00 0.00 C ATOM 452 O VAL A 31 -10.385 2.122 2.338 1.00 0.00 O ATOM 453 CB VAL A 31 -7.703 0.504 1.782 1.00 0.00 C ATOM 454 CG1 VAL A 31 -7.474 1.363 0.543 1.00 0.00 C ATOM 455 CG2 VAL A 31 -6.403 -0.211 2.168 1.00 0.00 C ATOM 0 H VAL A 31 -9.129 -0.431 3.523 1.00 0.00 H new ATOM 0 HA VAL A 31 -7.340 1.871 3.378 1.00 0.00 H new ATOM 0 HB VAL A 31 -8.471 -0.231 1.542 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -7.122 0.735 -0.275 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -8.409 1.843 0.255 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -6.727 2.126 0.762 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -6.052 -0.807 1.326 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -5.646 0.528 2.431 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -6.586 -0.863 3.022 1.00 0.00 H new ATOM 465 N GLN A 32 -8.755 3.668 2.539 1.00 0.00 N ATOM 466 CA GLN A 32 -9.524 4.846 2.171 1.00 0.00 C ATOM 467 C GLN A 32 -9.080 5.350 0.794 1.00 0.00 C ATOM 468 O GLN A 32 -9.914 5.702 -0.037 1.00 0.00 O ATOM 469 CB GLN A 32 -9.379 5.903 3.272 1.00 0.00 C ATOM 470 CG GLN A 32 -10.640 6.027 4.132 1.00 0.00 C ATOM 471 CD GLN A 32 -11.770 6.761 3.410 1.00 0.00 C ATOM 472 OE1 GLN A 32 -11.540 7.523 2.477 1.00 0.00 O ATOM 473 NE2 GLN A 32 -13.013 6.537 3.826 1.00 0.00 N ATOM 0 H GLN A 32 -7.788 3.891 2.775 1.00 0.00 H new ATOM 0 HA GLN A 32 -10.584 4.604 2.087 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -8.532 5.647 3.909 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -9.156 6.868 2.818 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -10.981 5.032 4.417 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -10.397 6.557 5.053 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -13.183 5.900 4.604 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -13.796 7.003 3.367 1.00 0.00 H new ATOM 482 N ARG A 33 -7.768 5.370 0.533 1.00 0.00 N ATOM 483 CA ARG A 33 -7.216 5.754 -0.760 1.00 0.00 C ATOM 484 C ARG A 33 -5.880 5.036 -0.945 1.00 0.00 C ATOM 485 O ARG A 33 -5.274 4.595 0.034 1.00 0.00 O ATOM 486 CB ARG A 33 -7.095 7.288 -0.819 1.00 0.00 C ATOM 487 CG ARG A 33 -6.399 7.822 -2.081 1.00 0.00 C ATOM 488 CD ARG A 33 -6.542 9.346 -2.181 1.00 0.00 C ATOM 489 NE ARG A 33 -7.867 9.730 -2.700 1.00 0.00 N ATOM 490 CZ ARG A 33 -8.357 10.982 -2.729 1.00 0.00 C ATOM 491 NH1 ARG A 33 -7.697 11.974 -2.121 1.00 0.00 N ATOM 492 NH2 ARG A 33 -9.499 11.237 -3.375 1.00 0.00 N ATOM 0 H ARG A 33 -7.059 5.117 1.222 1.00 0.00 H new ATOM 0 HA ARG A 33 -7.866 5.457 -1.583 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -8.093 7.722 -0.758 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -6.545 7.631 0.057 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -5.343 7.552 -2.061 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -6.831 7.353 -2.965 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -6.392 9.792 -1.198 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -5.765 9.744 -2.834 1.00 0.00 H new ATOM 0 HE ARG A 33 -8.460 8.986 -3.067 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -6.821 11.781 -1.635 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -8.069 12.923 -2.144 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -9.998 10.482 -3.846 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -9.871 12.186 -3.397 1.00 0.00 H new ATOM 506 N ILE A 34 -5.425 4.919 -2.195 1.00 0.00 N ATOM 507 CA ILE A 34 -4.113 4.408 -2.550 1.00 0.00 C ATOM 508 C ILE A 34 -3.593 5.199 -3.751 1.00 0.00 C ATOM 509 O ILE A 34 -4.388 5.756 -4.506 1.00 0.00 O ATOM 510 CB ILE A 34 -4.162 2.883 -2.780 1.00 0.00 C ATOM 511 CG1 ILE A 34 -2.752 2.370 -3.121 1.00 0.00 C ATOM 512 CG2 ILE A 34 -5.187 2.469 -3.849 1.00 0.00 C ATOM 513 CD1 ILE A 34 -2.587 0.859 -2.983 1.00 0.00 C ATOM 0 H ILE A 34 -5.981 5.187 -3.007 1.00 0.00 H new ATOM 0 HA ILE A 34 -3.407 4.549 -1.732 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.501 2.418 -1.854 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.510 2.659 -4.144 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -2.030 2.864 -2.471 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -5.174 1.385 -3.965 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -6.183 2.789 -3.542 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -4.932 2.939 -4.799 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -1.566 0.579 -3.241 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -2.795 0.563 -1.955 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -3.282 0.354 -3.654 1.00 0.00 H new ATOM 525 N LYS A 35 -2.266 5.294 -3.870 1.00 0.00 N ATOM 526 CA LYS A 35 -1.536 6.001 -4.905 1.00 0.00 C ATOM 527 C LYS A 35 -0.273 5.178 -5.155 1.00 0.00 C ATOM 528 O LYS A 35 0.576 5.118 -4.268 1.00 0.00 O ATOM 529 CB LYS A 35 -1.254 7.417 -4.366 1.00 0.00 C ATOM 530 CG LYS A 35 -0.262 8.280 -5.160 1.00 0.00 C ATOM 531 CD LYS A 35 1.197 8.070 -4.715 1.00 0.00 C ATOM 532 CE LYS A 35 2.124 9.189 -5.204 1.00 0.00 C ATOM 533 NZ LYS A 35 2.027 10.412 -4.377 1.00 0.00 N ATOM 0 H LYS A 35 -1.641 4.848 -3.199 1.00 0.00 H new ATOM 0 HA LYS A 35 -2.068 6.114 -5.850 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -2.201 7.953 -4.311 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -0.881 7.323 -3.346 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.351 8.046 -6.221 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -0.526 9.331 -5.042 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.238 8.017 -3.627 1.00 0.00 H new ATOM 0 HD3 LYS A 35 1.556 7.113 -5.094 1.00 0.00 H new ATOM 0 HE2 LYS A 35 3.154 8.831 -5.197 1.00 0.00 H new ATOM 0 HE3 LYS A 35 1.878 9.433 -6.237 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 2.673 11.136 -4.751 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 1.052 10.772 -4.403 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 2.288 10.189 -3.395 1.00 0.00 H new ATOM 547 N VAL A 36 -0.138 4.529 -6.312 1.00 0.00 N ATOM 548 CA VAL A 36 1.052 3.768 -6.689 1.00 0.00 C ATOM 549 C VAL A 36 1.807 4.518 -7.787 1.00 0.00 C ATOM 550 O VAL A 36 1.216 4.925 -8.782 1.00 0.00 O ATOM 551 CB VAL A 36 0.675 2.341 -7.127 1.00 0.00 C ATOM 552 CG1 VAL A 36 1.902 1.559 -7.611 1.00 0.00 C ATOM 553 CG2 VAL A 36 0.069 1.548 -5.964 1.00 0.00 C ATOM 0 H VAL A 36 -0.866 4.518 -7.026 1.00 0.00 H new ATOM 0 HA VAL A 36 1.708 3.670 -5.824 1.00 0.00 H new ATOM 0 HB VAL A 36 -0.047 2.453 -7.936 1.00 0.00 H new ATOM 0 HG11 VAL A 36 1.599 0.556 -7.912 1.00 0.00 H new ATOM 0 HG12 VAL A 36 2.349 2.074 -8.461 1.00 0.00 H new ATOM 0 HG13 VAL A 36 2.631 1.490 -6.804 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -0.188 0.544 -6.303 1.00 0.00 H new ATOM 0 HG22 VAL A 36 0.793 1.483 -5.152 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -0.830 2.052 -5.609 1.00 0.00 H new ATOM 563 N SER A 37 3.121 4.686 -7.612 1.00 0.00 N ATOM 564 CA SER A 37 4.019 5.219 -8.622 1.00 0.00 C ATOM 565 C SER A 37 5.033 4.134 -8.973 1.00 0.00 C ATOM 566 O SER A 37 6.095 4.042 -8.356 1.00 0.00 O ATOM 567 CB SER A 37 4.690 6.490 -8.100 1.00 0.00 C ATOM 568 OG SER A 37 5.607 6.989 -9.056 1.00 0.00 O ATOM 0 H SER A 37 3.594 4.447 -6.740 1.00 0.00 H new ATOM 0 HA SER A 37 3.475 5.495 -9.526 1.00 0.00 H new ATOM 0 HB2 SER A 37 3.935 7.245 -7.882 1.00 0.00 H new ATOM 0 HB3 SER A 37 5.208 6.278 -7.165 1.00 0.00 H new ATOM 0 HG SER A 37 5.786 7.935 -8.874 1.00 0.00 H new ATOM 574 N LEU A 38 4.702 3.314 -9.975 1.00 0.00 N ATOM 575 CA LEU A 38 5.632 2.367 -10.565 1.00 0.00 C ATOM 576 C LEU A 38 6.908 3.111 -10.962 1.00 0.00 C ATOM 577 O LEU A 38 7.995 2.680 -10.593 1.00 0.00 O ATOM 578 CB LEU A 38 4.938 1.632 -11.719 1.00 0.00 C ATOM 579 CG LEU A 38 5.605 0.295 -12.061 1.00 0.00 C ATOM 580 CD1 LEU A 38 4.634 -0.631 -12.796 1.00 0.00 C ATOM 581 CD2 LEU A 38 6.876 0.512 -12.882 1.00 0.00 C ATOM 0 H LEU A 38 3.774 3.294 -10.397 1.00 0.00 H new ATOM 0 HA LEU A 38 5.934 1.596 -9.857 1.00 0.00 H new ATOM 0 HB2 LEU A 38 3.895 1.455 -11.456 1.00 0.00 H new ATOM 0 HB3 LEU A 38 4.940 2.270 -12.603 1.00 0.00 H new ATOM 0 HG LEU A 38 5.886 -0.187 -11.125 1.00 0.00 H new ATOM 0 HD11 LEU A 38 5.133 -1.572 -13.027 1.00 0.00 H new ATOM 0 HD12 LEU A 38 3.767 -0.825 -12.164 1.00 0.00 H new ATOM 0 HD13 LEU A 38 4.309 -0.156 -13.722 1.00 0.00 H new ATOM 0 HD21 LEU A 38 7.330 -0.452 -13.111 1.00 0.00 H new ATOM 0 HD22 LEU A 38 6.626 1.026 -13.810 1.00 0.00 H new ATOM 0 HD23 LEU A 38 7.579 1.117 -12.310 1.00 0.00 H new ATOM 593 N ASP A 39 6.782 4.271 -11.614 1.00 0.00 N ATOM 594 CA ASP A 39 7.879 5.191 -11.887 1.00 0.00 C ATOM 595 C ASP A 39 8.800 5.335 -10.684 1.00 0.00 C ATOM 596 O ASP A 39 9.998 5.079 -10.777 1.00 0.00 O ATOM 597 CB ASP A 39 7.329 6.583 -12.212 1.00 0.00 C ATOM 598 CG ASP A 39 6.304 6.550 -13.339 1.00 0.00 C ATOM 599 OD1 ASP A 39 5.281 5.852 -13.138 1.00 0.00 O ATOM 600 OD2 ASP A 39 6.567 7.197 -14.373 1.00 0.00 O ATOM 0 H ASP A 39 5.887 4.601 -11.975 1.00 0.00 H new ATOM 0 HA ASP A 39 8.436 4.781 -12.729 1.00 0.00 H new ATOM 0 HB2 ASP A 39 6.871 7.008 -11.319 1.00 0.00 H new ATOM 0 HB3 ASP A 39 8.152 7.241 -12.491 1.00 0.00 H new ATOM 605 N ASN A 40 8.237 5.775 -9.550 1.00 0.00 N ATOM 606 CA ASN A 40 9.045 6.025 -8.369 1.00 0.00 C ATOM 607 C ASN A 40 9.403 4.707 -7.643 1.00 0.00 C ATOM 608 O ASN A 40 10.143 4.688 -6.655 1.00 0.00 O ATOM 609 CB ASN A 40 8.338 7.005 -7.427 1.00 0.00 C ATOM 610 CG ASN A 40 9.290 7.676 -6.437 1.00 0.00 C ATOM 611 OD1 ASN A 40 10.508 7.576 -6.538 1.00 0.00 O ATOM 612 ND2 ASN A 40 8.737 8.414 -5.477 1.00 0.00 N ATOM 0 H ASN A 40 7.241 5.960 -9.435 1.00 0.00 H new ATOM 0 HA ASN A 40 9.980 6.483 -8.692 1.00 0.00 H new ATOM 0 HB2 ASN A 40 7.838 7.772 -8.019 1.00 0.00 H new ATOM 0 HB3 ASN A 40 7.563 6.474 -6.874 1.00 0.00 H new ATOM 0 HD21 ASN A 40 9.329 8.909 -4.809 1.00 0.00 H new ATOM 0 HD22 ASN A 40 7.722 8.485 -5.409 1.00 0.00 H new ATOM 619 N GLN A 41 8.810 3.593 -8.097 1.00 0.00 N ATOM 620 CA GLN A 41 8.919 2.246 -7.542 1.00 0.00 C ATOM 621 C GLN A 41 8.307 2.187 -6.144 1.00 0.00 C ATOM 622 O GLN A 41 8.534 1.260 -5.367 1.00 0.00 O ATOM 623 CB GLN A 41 10.372 1.761 -7.629 1.00 0.00 C ATOM 624 CG GLN A 41 10.845 2.024 -9.056 1.00 0.00 C ATOM 625 CD GLN A 41 12.235 1.477 -9.348 1.00 0.00 C ATOM 626 OE1 GLN A 41 12.387 0.356 -9.822 1.00 0.00 O ATOM 627 NE2 GLN A 41 13.269 2.277 -9.099 1.00 0.00 N ATOM 0 H GLN A 41 8.202 3.616 -8.916 1.00 0.00 H new ATOM 0 HA GLN A 41 8.334 1.543 -8.135 1.00 0.00 H new ATOM 0 HB2 GLN A 41 10.999 2.290 -6.911 1.00 0.00 H new ATOM 0 HB3 GLN A 41 10.439 0.700 -7.390 1.00 0.00 H new ATOM 0 HG2 GLN A 41 10.135 1.579 -9.753 1.00 0.00 H new ATOM 0 HG3 GLN A 41 10.841 3.099 -9.239 1.00 0.00 H new ATOM 0 HE21 GLN A 41 13.113 3.205 -8.704 1.00 0.00 H new ATOM 0 HE22 GLN A 41 14.218 1.963 -9.303 1.00 0.00 H new ATOM 636 N GLU A 42 7.524 3.220 -5.839 1.00 0.00 N ATOM 637 CA GLU A 42 7.041 3.559 -4.509 1.00 0.00 C ATOM 638 C GLU A 42 5.543 3.842 -4.563 1.00 0.00 C ATOM 639 O GLU A 42 5.009 4.216 -5.607 1.00 0.00 O ATOM 640 CB GLU A 42 7.845 4.754 -3.954 1.00 0.00 C ATOM 641 CG GLU A 42 7.999 4.689 -2.423 1.00 0.00 C ATOM 642 CD GLU A 42 9.201 5.472 -1.911 1.00 0.00 C ATOM 643 OE1 GLU A 42 10.324 5.062 -2.277 1.00 0.00 O ATOM 644 OE2 GLU A 42 8.992 6.430 -1.137 1.00 0.00 O ATOM 0 H GLU A 42 7.195 3.873 -6.550 1.00 0.00 H new ATOM 0 HA GLU A 42 7.190 2.721 -3.829 1.00 0.00 H new ATOM 0 HB2 GLU A 42 8.832 4.772 -4.417 1.00 0.00 H new ATOM 0 HB3 GLU A 42 7.347 5.684 -4.228 1.00 0.00 H new ATOM 0 HG2 GLU A 42 7.094 5.077 -1.956 1.00 0.00 H new ATOM 0 HG3 GLU A 42 8.094 3.647 -2.117 1.00 0.00 H new ATOM 651 N ALA A 43 4.855 3.655 -3.440 1.00 0.00 N ATOM 652 CA ALA A 43 3.418 3.825 -3.361 1.00 0.00 C ATOM 653 C ALA A 43 3.043 4.321 -1.970 1.00 0.00 C ATOM 654 O ALA A 43 3.841 4.249 -1.036 1.00 0.00 O ATOM 655 CB ALA A 43 2.736 2.499 -3.666 1.00 0.00 C ATOM 0 H ALA A 43 5.287 3.380 -2.558 1.00 0.00 H new ATOM 0 HA ALA A 43 3.087 4.562 -4.093 1.00 0.00 H new ATOM 0 HB1 ALA A 43 1.655 2.624 -3.607 1.00 0.00 H new ATOM 0 HB2 ALA A 43 3.009 2.171 -4.669 1.00 0.00 H new ATOM 0 HB3 ALA A 43 3.055 1.751 -2.940 1.00 0.00 H new ATOM 661 N THR A 44 1.815 4.804 -1.829 1.00 0.00 N ATOM 662 CA THR A 44 1.261 5.307 -0.607 1.00 0.00 C ATOM 663 C THR A 44 -0.133 4.708 -0.506 1.00 0.00 C ATOM 664 O THR A 44 -0.908 4.857 -1.450 1.00 0.00 O ATOM 665 CB THR A 44 1.198 6.830 -0.713 1.00 0.00 C ATOM 666 OG1 THR A 44 2.499 7.380 -0.805 1.00 0.00 O ATOM 667 CG2 THR A 44 0.476 7.415 0.490 1.00 0.00 C ATOM 0 H THR A 44 1.158 4.852 -2.608 1.00 0.00 H new ATOM 0 HA THR A 44 1.849 5.048 0.274 1.00 0.00 H new ATOM 0 HB THR A 44 0.646 7.084 -1.618 1.00 0.00 H new ATOM 0 HG1 THR A 44 2.438 8.356 -0.874 1.00 0.00 H new ATOM 0 HG21 THR A 44 0.439 8.501 0.400 1.00 0.00 H new ATOM 0 HG22 THR A 44 -0.539 7.020 0.533 1.00 0.00 H new ATOM 0 HG23 THR A 44 1.009 7.144 1.401 1.00 0.00 H new ATOM 675 N ILE A 45 -0.455 4.056 0.611 1.00 0.00 N ATOM 676 CA ILE A 45 -1.821 3.684 0.939 1.00 0.00 C ATOM 677 C ILE A 45 -2.264 4.572 2.094 1.00 0.00 C ATOM 678 O ILE A 45 -1.430 5.026 2.869 1.00 0.00 O ATOM 679 CB ILE A 45 -1.917 2.206 1.317 1.00 0.00 C ATOM 680 CG1 ILE A 45 -1.074 1.344 0.370 1.00 0.00 C ATOM 681 CG2 ILE A 45 -3.371 1.715 1.258 1.00 0.00 C ATOM 682 CD1 ILE A 45 0.127 0.755 1.096 1.00 0.00 C ATOM 0 H ILE A 45 0.230 3.773 1.312 1.00 0.00 H new ATOM 0 HA ILE A 45 -2.470 3.826 0.075 1.00 0.00 H new ATOM 0 HB ILE A 45 -1.540 2.110 2.335 1.00 0.00 H new ATOM 0 HG12 ILE A 45 -1.687 0.541 -0.039 1.00 0.00 H new ATOM 0 HG13 ILE A 45 -0.735 1.947 -0.472 1.00 0.00 H new ATOM 0 HG21 ILE A 45 -3.410 0.661 1.531 1.00 0.00 H new ATOM 0 HG22 ILE A 45 -3.979 2.293 1.954 1.00 0.00 H new ATOM 0 HG23 ILE A 45 -3.757 1.842 0.247 1.00 0.00 H new ATOM 0 HD11 ILE A 45 0.709 0.148 0.403 1.00 0.00 H new ATOM 0 HD12 ILE A 45 0.750 1.562 1.483 1.00 0.00 H new ATOM 0 HD13 ILE A 45 -0.217 0.133 1.923 1.00 0.00 H new ATOM 694 N VAL A 46 -3.560 4.825 2.216 1.00 0.00 N ATOM 695 CA VAL A 46 -4.148 5.571 3.310 1.00 0.00 C ATOM 696 C VAL A 46 -5.164 4.631 3.956 1.00 0.00 C ATOM 697 O VAL A 46 -6.083 4.166 3.281 1.00 0.00 O ATOM 698 CB VAL A 46 -4.718 6.881 2.739 1.00 0.00 C ATOM 699 CG1 VAL A 46 -6.068 7.297 3.322 1.00 0.00 C ATOM 700 CG2 VAL A 46 -3.737 8.035 2.903 1.00 0.00 C ATOM 0 H VAL A 46 -4.248 4.505 1.534 1.00 0.00 H new ATOM 0 HA VAL A 46 -3.451 5.880 4.089 1.00 0.00 H new ATOM 0 HB VAL A 46 -4.879 6.662 1.683 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -6.391 8.230 2.861 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -6.805 6.519 3.123 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -5.971 7.438 4.398 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -4.172 8.944 2.489 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -3.524 8.184 3.962 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -2.811 7.803 2.376 1.00 0.00 H new ATOM 710 N TYR A 47 -4.941 4.285 5.228 1.00 0.00 N ATOM 711 CA TYR A 47 -5.725 3.308 5.979 1.00 0.00 C ATOM 712 C TYR A 47 -5.577 3.589 7.474 1.00 0.00 C ATOM 713 O TYR A 47 -4.887 4.538 7.832 1.00 0.00 O ATOM 714 CB TYR A 47 -5.300 1.873 5.623 1.00 0.00 C ATOM 715 CG TYR A 47 -3.870 1.501 5.976 1.00 0.00 C ATOM 716 CD1 TYR A 47 -3.496 1.293 7.316 1.00 0.00 C ATOM 717 CD2 TYR A 47 -2.925 1.288 4.957 1.00 0.00 C ATOM 718 CE1 TYR A 47 -2.173 0.975 7.637 1.00 0.00 C ATOM 719 CE2 TYR A 47 -1.637 0.824 5.274 1.00 0.00 C ATOM 720 CZ TYR A 47 -1.265 0.664 6.616 1.00 0.00 C ATOM 721 OH TYR A 47 -0.060 0.125 6.930 1.00 0.00 O ATOM 0 H TYR A 47 -4.185 4.692 5.778 1.00 0.00 H new ATOM 0 HA TYR A 47 -6.777 3.401 5.710 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -5.972 1.179 6.129 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -5.439 1.728 4.552 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -4.234 1.379 8.100 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -3.190 1.481 3.928 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -1.852 0.969 8.668 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -0.936 0.591 4.486 1.00 0.00 H new ATOM 0 HH TYR A 47 -0.145 -0.849 7.000 1.00 0.00 H new ATOM 731 N GLN A 48 -6.211 2.795 8.347 1.00 0.00 N ATOM 732 CA GLN A 48 -6.040 2.860 9.793 1.00 0.00 C ATOM 733 C GLN A 48 -5.788 1.484 10.428 1.00 0.00 C ATOM 734 O GLN A 48 -6.351 0.490 9.961 1.00 0.00 O ATOM 735 CB GLN A 48 -7.278 3.498 10.412 1.00 0.00 C ATOM 736 CG GLN A 48 -8.539 3.053 9.673 1.00 0.00 C ATOM 737 CD GLN A 48 -9.827 3.330 10.441 1.00 0.00 C ATOM 738 OE1 GLN A 48 -9.794 3.757 11.592 1.00 0.00 O ATOM 739 NE2 GLN A 48 -10.976 3.104 9.815 1.00 0.00 N ATOM 0 H GLN A 48 -6.871 2.075 8.054 1.00 0.00 H new ATOM 0 HA GLN A 48 -5.154 3.463 9.993 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -7.349 3.221 11.464 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -7.192 4.584 10.374 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -8.584 3.561 8.710 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -8.471 1.985 9.467 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -10.975 2.749 8.859 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -11.860 3.285 10.290 1.00 0.00 H new ATOM 748 N PRO A 49 -5.002 1.426 11.523 1.00 0.00 N ATOM 749 CA PRO A 49 -4.800 0.222 12.317 1.00 0.00 C ATOM 750 C PRO A 49 -6.079 -0.101 13.099 1.00 0.00 C ATOM 751 O PRO A 49 -6.151 0.096 14.310 1.00 0.00 O ATOM 752 CB PRO A 49 -3.623 0.543 13.245 1.00 0.00 C ATOM 753 CG PRO A 49 -3.757 2.049 13.468 1.00 0.00 C ATOM 754 CD PRO A 49 -4.286 2.547 12.123 1.00 0.00 C ATOM 0 HA PRO A 49 -4.582 -0.657 11.710 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -3.686 -0.010 14.182 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -2.667 0.287 12.787 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -4.445 2.277 14.282 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -2.801 2.507 13.721 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -4.947 3.403 12.258 1.00 0.00 H new ATOM 0 HD3 PRO A 49 -3.468 2.874 11.481 1.00 0.00 H new ATOM 762 N HIS A 50 -7.099 -0.583 12.391 1.00 0.00 N ATOM 763 CA HIS A 50 -8.354 -1.041 12.971 1.00 0.00 C ATOM 764 C HIS A 50 -8.891 -2.193 12.132 1.00 0.00 C ATOM 765 O HIS A 50 -9.030 -3.310 12.618 1.00 0.00 O ATOM 766 CB HIS A 50 -9.363 0.118 13.062 1.00 0.00 C ATOM 767 CG HIS A 50 -9.571 0.611 14.471 1.00 0.00 C ATOM 768 ND1 HIS A 50 -8.580 0.883 15.388 1.00 0.00 N ATOM 769 CD2 HIS A 50 -10.774 0.748 15.111 1.00 0.00 C ATOM 770 CE1 HIS A 50 -9.179 1.189 16.552 1.00 0.00 C ATOM 771 NE2 HIS A 50 -10.516 1.117 16.433 1.00 0.00 N ATOM 0 H HIS A 50 -7.072 -0.667 11.375 1.00 0.00 H new ATOM 0 HA HIS A 50 -8.187 -1.396 13.988 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -9.015 0.944 12.442 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -10.319 -0.207 12.652 1.00 0.00 H new ATOM 0 HD1 HIS A 50 -7.575 0.857 15.215 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -11.749 0.597 14.671 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -8.657 1.456 17.459 1.00 0.00 H new ATOM 779 N LEU A 51 -9.191 -1.913 10.863 1.00 0.00 N ATOM 780 CA LEU A 51 -9.700 -2.925 9.951 1.00 0.00 C ATOM 781 C LEU A 51 -8.549 -3.730 9.343 1.00 0.00 C ATOM 782 O LEU A 51 -8.771 -4.866 8.930 1.00 0.00 O ATOM 783 CB LEU A 51 -10.564 -2.263 8.872 1.00 0.00 C ATOM 784 CG LEU A 51 -11.928 -1.792 9.404 1.00 0.00 C ATOM 785 CD1 LEU A 51 -12.516 -0.725 8.475 1.00 0.00 C ATOM 786 CD2 LEU A 51 -12.921 -2.957 9.506 1.00 0.00 C ATOM 0 H LEU A 51 -9.088 -0.988 10.447 1.00 0.00 H new ATOM 0 HA LEU A 51 -10.327 -3.626 10.503 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -10.027 -1.410 8.457 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -10.722 -2.969 8.056 1.00 0.00 H new ATOM 0 HG LEU A 51 -11.766 -1.377 10.399 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -13.482 -0.399 8.861 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -11.838 0.127 8.425 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -12.647 -1.144 7.477 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -13.875 -2.590 9.885 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -13.068 -3.397 8.520 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -12.527 -3.713 10.186 1.00 0.00 H new ATOM 798 N ILE A 52 -7.338 -3.159 9.288 1.00 0.00 N ATOM 799 CA ILE A 52 -6.160 -3.807 8.759 1.00 0.00 C ATOM 800 C ILE A 52 -5.156 -4.023 9.888 1.00 0.00 C ATOM 801 O ILE A 52 -5.159 -3.279 10.869 1.00 0.00 O ATOM 802 CB ILE A 52 -5.639 -2.981 7.579 1.00 0.00 C ATOM 803 CG1 ILE A 52 -4.626 -3.739 6.718 1.00 0.00 C ATOM 804 CG2 ILE A 52 -5.067 -1.639 8.025 1.00 0.00 C ATOM 805 CD1 ILE A 52 -5.263 -4.971 6.075 1.00 0.00 C ATOM 0 H ILE A 52 -7.160 -2.211 9.621 1.00 0.00 H new ATOM 0 HA ILE A 52 -6.374 -4.800 8.365 1.00 0.00 H new ATOM 0 HB ILE A 52 -6.510 -2.787 6.953 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -4.238 -3.079 5.942 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -3.778 -4.043 7.331 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -4.710 -1.088 7.155 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -5.843 -1.061 8.527 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -4.238 -1.807 8.713 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -4.520 -5.490 5.469 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -5.628 -5.640 6.854 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -6.095 -4.662 5.443 1.00 0.00 H new ATOM 817 N SER A 53 -4.249 -4.990 9.730 1.00 0.00 N ATOM 818 CA SER A 53 -3.238 -5.305 10.735 1.00 0.00 C ATOM 819 C SER A 53 -2.032 -4.366 10.659 1.00 0.00 C ATOM 820 O SER A 53 -0.942 -4.702 11.118 1.00 0.00 O ATOM 821 CB SER A 53 -2.809 -6.768 10.583 1.00 0.00 C ATOM 822 OG SER A 53 -3.144 -7.511 11.738 1.00 0.00 O ATOM 0 H SER A 53 -4.197 -5.577 8.897 1.00 0.00 H new ATOM 0 HA SER A 53 -3.680 -5.157 11.720 1.00 0.00 H new ATOM 0 HB2 SER A 53 -3.294 -7.205 9.710 1.00 0.00 H new ATOM 0 HB3 SER A 53 -1.734 -6.821 10.410 1.00 0.00 H new ATOM 0 HG SER A 53 -2.863 -8.443 11.620 1.00 0.00 H new ATOM 828 N VAL A 54 -2.198 -3.225 9.993 1.00 0.00 N ATOM 829 CA VAL A 54 -1.159 -2.325 9.535 1.00 0.00 C ATOM 830 C VAL A 54 -0.363 -2.996 8.416 1.00 0.00 C ATOM 831 O VAL A 54 -0.323 -2.505 7.288 1.00 0.00 O ATOM 832 CB VAL A 54 -0.351 -1.753 10.725 1.00 0.00 C ATOM 833 CG1 VAL A 54 1.153 -2.031 10.674 1.00 0.00 C ATOM 834 CG2 VAL A 54 -0.556 -0.240 10.786 1.00 0.00 C ATOM 0 H VAL A 54 -3.128 -2.888 9.746 1.00 0.00 H new ATOM 0 HA VAL A 54 -1.581 -1.430 9.078 1.00 0.00 H new ATOM 0 HB VAL A 54 -0.730 -2.263 11.610 1.00 0.00 H new ATOM 0 HG11 VAL A 54 1.634 -1.592 11.548 1.00 0.00 H new ATOM 0 HG12 VAL A 54 1.324 -3.107 10.668 1.00 0.00 H new ATOM 0 HG13 VAL A 54 1.574 -1.592 9.770 1.00 0.00 H new ATOM 0 HG21 VAL A 54 0.010 0.170 11.622 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -0.210 0.212 9.857 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -1.615 -0.022 10.923 1.00 0.00 H new ATOM 844 N GLU A 55 0.248 -4.137 8.712 1.00 0.00 N ATOM 845 CA GLU A 55 1.243 -4.731 7.847 1.00 0.00 C ATOM 846 C GLU A 55 0.616 -5.656 6.810 1.00 0.00 C ATOM 847 O GLU A 55 1.179 -5.806 5.723 1.00 0.00 O ATOM 848 CB GLU A 55 2.305 -5.439 8.681 1.00 0.00 C ATOM 849 CG GLU A 55 3.662 -5.236 7.993 1.00 0.00 C ATOM 850 CD GLU A 55 4.772 -6.086 8.581 1.00 0.00 C ATOM 851 OE1 GLU A 55 4.660 -6.485 9.754 1.00 0.00 O ATOM 852 OE2 GLU A 55 5.726 -6.306 7.801 1.00 0.00 O ATOM 0 H GLU A 55 0.063 -4.672 9.561 1.00 0.00 H new ATOM 0 HA GLU A 55 1.730 -3.933 7.285 1.00 0.00 H new ATOM 0 HB2 GLU A 55 2.327 -5.035 9.693 1.00 0.00 H new ATOM 0 HB3 GLU A 55 2.076 -6.501 8.767 1.00 0.00 H new ATOM 0 HG2 GLU A 55 3.561 -5.467 6.933 1.00 0.00 H new ATOM 0 HG3 GLU A 55 3.943 -4.185 8.065 1.00 0.00 H new ATOM 859 N GLU A 56 -0.539 -6.253 7.148 1.00 0.00 N ATOM 860 CA GLU A 56 -1.296 -7.121 6.249 1.00 0.00 C ATOM 861 C GLU A 56 -1.304 -6.551 4.837 1.00 0.00 C ATOM 862 O GLU A 56 -0.955 -7.237 3.881 1.00 0.00 O ATOM 863 CB GLU A 56 -2.753 -7.230 6.714 1.00 0.00 C ATOM 864 CG GLU A 56 -3.141 -8.623 7.199 1.00 0.00 C ATOM 865 CD GLU A 56 -4.648 -8.667 7.388 1.00 0.00 C ATOM 866 OE1 GLU A 56 -5.106 -7.930 8.287 1.00 0.00 O ATOM 867 OE2 GLU A 56 -5.302 -9.370 6.592 1.00 0.00 O ATOM 0 H GLU A 56 -0.973 -6.141 8.064 1.00 0.00 H new ATOM 0 HA GLU A 56 -0.818 -8.101 6.259 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -2.922 -6.515 7.519 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -3.409 -6.946 5.892 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -2.828 -9.376 6.476 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -2.635 -8.852 8.137 1.00 0.00 H new ATOM 874 N MET A 57 -1.714 -5.284 4.742 1.00 0.00 N ATOM 875 CA MET A 57 -1.807 -4.543 3.506 1.00 0.00 C ATOM 876 C MET A 57 -0.573 -4.795 2.634 1.00 0.00 C ATOM 877 O MET A 57 -0.647 -5.437 1.589 1.00 0.00 O ATOM 878 CB MET A 57 -1.993 -3.060 3.871 1.00 0.00 C ATOM 879 CG MET A 57 -3.330 -2.559 3.334 1.00 0.00 C ATOM 880 SD MET A 57 -3.530 -2.633 1.544 1.00 0.00 S ATOM 881 CE MET A 57 -1.957 -1.932 1.027 1.00 0.00 C ATOM 0 H MET A 57 -1.997 -4.738 5.556 1.00 0.00 H new ATOM 0 HA MET A 57 -2.659 -4.869 2.910 1.00 0.00 H new ATOM 0 HB2 MET A 57 -1.956 -2.935 4.953 1.00 0.00 H new ATOM 0 HB3 MET A 57 -1.178 -2.468 3.453 1.00 0.00 H new ATOM 0 HG2 MET A 57 -4.127 -3.142 3.795 1.00 0.00 H new ATOM 0 HG3 MET A 57 -3.465 -1.526 3.654 1.00 0.00 H new ATOM 0 HE1 MET A 57 -2.043 -1.559 0.006 1.00 0.00 H new ATOM 0 HE2 MET A 57 -1.688 -1.111 1.692 1.00 0.00 H new ATOM 0 HE3 MET A 57 -1.185 -2.700 1.069 1.00 0.00 H new ATOM 891 N LYS A 58 0.582 -4.310 3.082 1.00 0.00 N ATOM 892 CA LYS A 58 1.827 -4.461 2.350 1.00 0.00 C ATOM 893 C LYS A 58 2.138 -5.940 2.108 1.00 0.00 C ATOM 894 O LYS A 58 2.463 -6.325 0.986 1.00 0.00 O ATOM 895 CB LYS A 58 2.924 -3.676 3.081 1.00 0.00 C ATOM 896 CG LYS A 58 4.354 -4.093 2.718 1.00 0.00 C ATOM 897 CD LYS A 58 4.807 -5.280 3.587 1.00 0.00 C ATOM 898 CE LYS A 58 6.164 -5.153 4.301 1.00 0.00 C ATOM 899 NZ LYS A 58 6.069 -4.814 5.740 1.00 0.00 N ATOM 0 H LYS A 58 0.677 -3.803 3.962 1.00 0.00 H new ATOM 0 HA LYS A 58 1.753 -4.034 1.350 1.00 0.00 H new ATOM 0 HB2 LYS A 58 2.802 -2.615 2.862 1.00 0.00 H new ATOM 0 HB3 LYS A 58 2.785 -3.797 4.155 1.00 0.00 H new ATOM 0 HG2 LYS A 58 4.403 -4.367 1.664 1.00 0.00 H new ATOM 0 HG3 LYS A 58 5.032 -3.251 2.860 1.00 0.00 H new ATOM 0 HD2 LYS A 58 4.042 -5.455 4.344 1.00 0.00 H new ATOM 0 HD3 LYS A 58 4.840 -6.168 2.955 1.00 0.00 H new ATOM 0 HE2 LYS A 58 6.705 -6.093 4.197 1.00 0.00 H new ATOM 0 HE3 LYS A 58 6.755 -4.388 3.798 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 6.882 -4.226 6.012 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 5.188 -4.290 5.916 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 6.070 -5.688 6.303 1.00 0.00 H new ATOM 913 N LYS A 59 2.017 -6.782 3.137 1.00 0.00 N ATOM 914 CA LYS A 59 2.176 -8.220 2.988 1.00 0.00 C ATOM 915 C LYS A 59 1.310 -8.808 1.870 1.00 0.00 C ATOM 916 O LYS A 59 1.746 -9.747 1.209 1.00 0.00 O ATOM 917 CB LYS A 59 1.950 -8.903 4.341 1.00 0.00 C ATOM 918 CG LYS A 59 3.268 -9.285 5.024 1.00 0.00 C ATOM 919 CD LYS A 59 4.320 -8.167 5.122 1.00 0.00 C ATOM 920 CE LYS A 59 5.590 -8.638 5.851 1.00 0.00 C ATOM 921 NZ LYS A 59 6.373 -9.601 5.053 1.00 0.00 N ATOM 0 H LYS A 59 1.807 -6.483 4.089 1.00 0.00 H new ATOM 0 HA LYS A 59 3.200 -8.418 2.670 1.00 0.00 H new ATOM 0 HB2 LYS A 59 1.385 -8.237 4.993 1.00 0.00 H new ATOM 0 HB3 LYS A 59 1.344 -9.798 4.198 1.00 0.00 H new ATOM 0 HG2 LYS A 59 3.045 -9.637 6.031 1.00 0.00 H new ATOM 0 HG3 LYS A 59 3.706 -10.124 4.483 1.00 0.00 H new ATOM 0 HD2 LYS A 59 4.582 -7.826 4.120 1.00 0.00 H new ATOM 0 HD3 LYS A 59 3.894 -7.313 5.649 1.00 0.00 H new ATOM 0 HE2 LYS A 59 6.212 -7.774 6.086 1.00 0.00 H new ATOM 0 HE3 LYS A 59 5.312 -9.098 6.799 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 7.346 -9.644 5.418 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 5.937 -10.543 5.119 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 6.389 -9.296 4.059 1.00 0.00 H new ATOM 935 N GLN A 60 0.120 -8.264 1.603 1.00 0.00 N ATOM 936 CA GLN A 60 -0.690 -8.768 0.512 1.00 0.00 C ATOM 937 C GLN A 60 -0.023 -8.416 -0.818 1.00 0.00 C ATOM 938 O GLN A 60 0.063 -9.255 -1.712 1.00 0.00 O ATOM 939 CB GLN A 60 -2.157 -8.335 0.653 1.00 0.00 C ATOM 940 CG GLN A 60 -2.573 -7.264 -0.352 1.00 0.00 C ATOM 941 CD GLN A 60 -4.042 -6.917 -0.218 1.00 0.00 C ATOM 942 OE1 GLN A 60 -4.390 -5.927 0.410 1.00 0.00 O ATOM 943 NE2 GLN A 60 -4.909 -7.721 -0.828 1.00 0.00 N ATOM 0 H GLN A 60 -0.291 -7.488 2.122 1.00 0.00 H new ATOM 0 HA GLN A 60 -0.741 -9.856 0.544 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -2.799 -9.207 0.530 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -2.321 -7.959 1.663 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -1.971 -6.368 -0.200 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -2.372 -7.616 -1.364 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -4.574 -8.537 -1.341 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -5.908 -7.522 -0.783 1.00 0.00 H new ATOM 952 N ILE A 61 0.474 -7.182 -0.944 1.00 0.00 N ATOM 953 CA ILE A 61 1.249 -6.789 -2.115 1.00 0.00 C ATOM 954 C ILE A 61 2.467 -7.710 -2.261 1.00 0.00 C ATOM 955 O ILE A 61 2.775 -8.111 -3.381 1.00 0.00 O ATOM 956 CB ILE A 61 1.604 -5.287 -2.122 1.00 0.00 C ATOM 957 CG1 ILE A 61 0.397 -4.411 -2.517 1.00 0.00 C ATOM 958 CG2 ILE A 61 2.694 -4.984 -3.164 1.00 0.00 C ATOM 959 CD1 ILE A 61 -0.326 -3.847 -1.304 1.00 0.00 C ATOM 0 H ILE A 61 0.352 -6.444 -0.251 1.00 0.00 H new ATOM 0 HA ILE A 61 0.628 -6.919 -3.001 1.00 0.00 H new ATOM 0 HB ILE A 61 1.935 -5.060 -1.109 1.00 0.00 H new ATOM 0 HG12 ILE A 61 0.737 -3.591 -3.149 1.00 0.00 H new ATOM 0 HG13 ILE A 61 -0.300 -5.002 -3.111 1.00 0.00 H new ATOM 0 HG21 ILE A 61 2.926 -3.919 -3.149 1.00 0.00 H new ATOM 0 HG22 ILE A 61 3.592 -5.554 -2.927 1.00 0.00 H new ATOM 0 HG23 ILE A 61 2.337 -5.264 -4.155 1.00 0.00 H new ATOM 0 HD11 ILE A 61 -1.168 -3.238 -1.633 1.00 0.00 H new ATOM 0 HD12 ILE A 61 -0.691 -4.666 -0.685 1.00 0.00 H new ATOM 0 HD13 ILE A 61 0.362 -3.232 -0.724 1.00 0.00 H new ATOM 971 N GLU A 62 3.134 -8.083 -1.159 1.00 0.00 N ATOM 972 CA GLU A 62 4.223 -9.053 -1.246 1.00 0.00 C ATOM 973 C GLU A 62 3.691 -10.342 -1.876 1.00 0.00 C ATOM 974 O GLU A 62 4.193 -10.821 -2.895 1.00 0.00 O ATOM 975 CB GLU A 62 4.879 -9.328 0.113 1.00 0.00 C ATOM 976 CG GLU A 62 5.467 -8.041 0.692 1.00 0.00 C ATOM 977 CD GLU A 62 6.687 -8.317 1.550 1.00 0.00 C ATOM 978 OE1 GLU A 62 7.741 -8.587 0.943 1.00 0.00 O ATOM 979 OE2 GLU A 62 6.543 -8.278 2.793 1.00 0.00 O ATOM 0 H GLU A 62 2.941 -7.735 -0.220 1.00 0.00 H new ATOM 0 HA GLU A 62 5.007 -8.631 -1.875 1.00 0.00 H new ATOM 0 HB2 GLU A 62 4.143 -9.741 0.802 1.00 0.00 H new ATOM 0 HB3 GLU A 62 5.664 -10.075 0.000 1.00 0.00 H new ATOM 0 HG2 GLU A 62 5.739 -7.367 -0.121 1.00 0.00 H new ATOM 0 HG3 GLU A 62 4.710 -7.532 1.289 1.00 0.00 H new ATOM 986 N ALA A 63 2.634 -10.868 -1.249 1.00 0.00 N ATOM 987 CA ALA A 63 1.971 -12.117 -1.580 1.00 0.00 C ATOM 988 C ALA A 63 1.524 -12.200 -3.042 1.00 0.00 C ATOM 989 O ALA A 63 1.501 -13.298 -3.593 1.00 0.00 O ATOM 990 CB ALA A 63 0.793 -12.321 -0.626 1.00 0.00 C ATOM 0 H ALA A 63 2.200 -10.401 -0.453 1.00 0.00 H new ATOM 0 HA ALA A 63 2.696 -12.922 -1.456 1.00 0.00 H new ATOM 0 HB1 ALA A 63 0.288 -13.257 -0.866 1.00 0.00 H new ATOM 0 HB2 ALA A 63 1.158 -12.359 0.400 1.00 0.00 H new ATOM 0 HB3 ALA A 63 0.092 -11.493 -0.731 1.00 0.00 H new ATOM 996 N MET A 64 1.183 -11.073 -3.684 1.00 0.00 N ATOM 997 CA MET A 64 0.912 -11.049 -5.121 1.00 0.00 C ATOM 998 C MET A 64 2.042 -11.718 -5.916 1.00 0.00 C ATOM 999 O MET A 64 1.777 -12.351 -6.936 1.00 0.00 O ATOM 1000 CB MET A 64 0.735 -9.613 -5.633 1.00 0.00 C ATOM 1001 CG MET A 64 -0.470 -8.863 -5.061 1.00 0.00 C ATOM 1002 SD MET A 64 -2.104 -9.556 -5.413 1.00 0.00 S ATOM 1003 CE MET A 64 -3.111 -8.338 -4.542 1.00 0.00 C ATOM 0 H MET A 64 1.089 -10.167 -3.226 1.00 0.00 H new ATOM 0 HA MET A 64 -0.014 -11.604 -5.272 1.00 0.00 H new ATOM 0 HB2 MET A 64 1.638 -9.048 -5.402 1.00 0.00 H new ATOM 0 HB3 MET A 64 0.645 -9.640 -6.719 1.00 0.00 H new ATOM 0 HG2 MET A 64 -0.352 -8.805 -3.979 1.00 0.00 H new ATOM 0 HG3 MET A 64 -0.445 -7.841 -5.440 1.00 0.00 H new ATOM 0 HE1 MET A 64 -4.047 -8.799 -4.226 1.00 0.00 H new ATOM 0 HE2 MET A 64 -2.570 -7.977 -3.667 1.00 0.00 H new ATOM 0 HE3 MET A 64 -3.325 -7.501 -5.206 1.00 0.00 H new ATOM 1013 N GLY A 65 3.289 -11.554 -5.461 1.00 0.00 N ATOM 1014 CA GLY A 65 4.468 -12.172 -6.052 1.00 0.00 C ATOM 1015 C GLY A 65 5.505 -11.129 -6.462 1.00 0.00 C ATOM 1016 O GLY A 65 6.116 -11.258 -7.519 1.00 0.00 O ATOM 0 H GLY A 65 3.505 -10.972 -4.651 1.00 0.00 H new ATOM 0 HA2 GLY A 65 4.912 -12.866 -5.338 1.00 0.00 H new ATOM 0 HA3 GLY A 65 4.174 -12.756 -6.924 1.00 0.00 H new ATOM 1020 N PHE A 66 5.721 -10.112 -5.620 1.00 0.00 N ATOM 1021 CA PHE A 66 6.722 -9.070 -5.830 1.00 0.00 C ATOM 1022 C PHE A 66 7.251 -8.677 -4.456 1.00 0.00 C ATOM 1023 O PHE A 66 6.431 -8.360 -3.606 1.00 0.00 O ATOM 1024 CB PHE A 66 6.074 -7.837 -6.472 1.00 0.00 C ATOM 1025 CG PHE A 66 5.730 -8.021 -7.933 1.00 0.00 C ATOM 1026 CD1 PHE A 66 6.759 -7.978 -8.889 1.00 0.00 C ATOM 1027 CD2 PHE A 66 4.426 -8.376 -8.321 1.00 0.00 C ATOM 1028 CE1 PHE A 66 6.486 -8.276 -10.232 1.00 0.00 C ATOM 1029 CE2 PHE A 66 4.147 -8.652 -9.671 1.00 0.00 C ATOM 1030 CZ PHE A 66 5.176 -8.599 -10.628 1.00 0.00 C ATOM 0 H PHE A 66 5.192 -9.992 -4.757 1.00 0.00 H new ATOM 0 HA PHE A 66 7.515 -9.433 -6.484 1.00 0.00 H new ATOM 0 HB2 PHE A 66 5.166 -7.588 -5.923 1.00 0.00 H new ATOM 0 HB3 PHE A 66 6.751 -6.988 -6.371 1.00 0.00 H new ATOM 0 HD1 PHE A 66 7.763 -7.715 -8.589 1.00 0.00 H new ATOM 0 HD2 PHE A 66 3.640 -8.437 -7.583 1.00 0.00 H new ATOM 0 HE1 PHE A 66 7.282 -8.257 -10.962 1.00 0.00 H new ATOM 0 HE2 PHE A 66 3.142 -8.905 -9.973 1.00 0.00 H new ATOM 0 HZ PHE A 66 4.960 -8.806 -11.666 1.00 0.00 H new ATOM 1040 N PRO A 67 8.565 -8.685 -4.192 1.00 0.00 N ATOM 1041 CA PRO A 67 9.078 -8.328 -2.879 1.00 0.00 C ATOM 1042 C PRO A 67 8.823 -6.842 -2.631 1.00 0.00 C ATOM 1043 O PRO A 67 9.419 -6.001 -3.299 1.00 0.00 O ATOM 1044 CB PRO A 67 10.571 -8.668 -2.933 1.00 0.00 C ATOM 1045 CG PRO A 67 10.924 -8.509 -4.415 1.00 0.00 C ATOM 1046 CD PRO A 67 9.643 -8.937 -5.133 1.00 0.00 C ATOM 0 HA PRO A 67 8.597 -8.862 -2.059 1.00 0.00 H new ATOM 0 HB2 PRO A 67 11.158 -7.996 -2.307 1.00 0.00 H new ATOM 0 HB3 PRO A 67 10.764 -9.681 -2.581 1.00 0.00 H new ATOM 0 HG2 PRO A 67 11.195 -7.481 -4.655 1.00 0.00 H new ATOM 0 HG3 PRO A 67 11.770 -9.136 -4.696 1.00 0.00 H new ATOM 0 HD2 PRO A 67 9.501 -8.370 -6.053 1.00 0.00 H new ATOM 0 HD3 PRO A 67 9.683 -9.990 -5.411 1.00 0.00 H new ATOM 1054 N ALA A 68 7.924 -6.514 -1.700 1.00 0.00 N ATOM 1055 CA ALA A 68 7.566 -5.137 -1.407 1.00 0.00 C ATOM 1056 C ALA A 68 8.138 -4.758 -0.046 1.00 0.00 C ATOM 1057 O ALA A 68 8.955 -5.480 0.521 1.00 0.00 O ATOM 1058 CB ALA A 68 6.046 -4.988 -1.493 1.00 0.00 C ATOM 0 H ALA A 68 7.428 -7.200 -1.132 1.00 0.00 H new ATOM 0 HA ALA A 68 7.992 -4.447 -2.135 1.00 0.00 H new ATOM 0 HB1 ALA A 68 5.769 -3.957 -1.274 1.00 0.00 H new ATOM 0 HB2 ALA A 68 5.711 -5.249 -2.497 1.00 0.00 H new ATOM 0 HB3 ALA A 68 5.574 -5.652 -0.769 1.00 0.00 H new ATOM 1064 N PHE A 69 7.730 -3.609 0.491 1.00 0.00 N ATOM 1065 CA PHE A 69 8.259 -3.119 1.748 1.00 0.00 C ATOM 1066 C PHE A 69 7.377 -2.016 2.313 1.00 0.00 C ATOM 1067 O PHE A 69 6.737 -1.304 1.550 1.00 0.00 O ATOM 1068 CB PHE A 69 9.715 -2.667 1.606 1.00 0.00 C ATOM 1069 CG PHE A 69 10.419 -2.595 2.942 1.00 0.00 C ATOM 1070 CD1 PHE A 69 10.674 -3.787 3.645 1.00 0.00 C ATOM 1071 CD2 PHE A 69 10.744 -1.355 3.519 1.00 0.00 C ATOM 1072 CE1 PHE A 69 11.258 -3.740 4.922 1.00 0.00 C ATOM 1073 CE2 PHE A 69 11.346 -1.311 4.787 1.00 0.00 C ATOM 1074 CZ PHE A 69 11.595 -2.501 5.493 1.00 0.00 C ATOM 0 H PHE A 69 7.029 -3.002 0.066 1.00 0.00 H new ATOM 0 HA PHE A 69 8.252 -3.944 2.460 1.00 0.00 H new ATOM 0 HB2 PHE A 69 10.247 -3.359 0.953 1.00 0.00 H new ATOM 0 HB3 PHE A 69 9.746 -1.688 1.127 1.00 0.00 H new ATOM 0 HD1 PHE A 69 10.421 -4.739 3.202 1.00 0.00 H new ATOM 0 HD2 PHE A 69 10.531 -0.439 2.989 1.00 0.00 H new ATOM 0 HE1 PHE A 69 11.448 -4.655 5.464 1.00 0.00 H new ATOM 0 HE2 PHE A 69 11.618 -0.360 5.221 1.00 0.00 H new ATOM 0 HZ PHE A 69 12.045 -2.463 6.474 1.00 0.00 H new ATOM 1084 N VAL A 70 7.319 -1.888 3.642 1.00 0.00 N ATOM 1085 CA VAL A 70 6.537 -0.877 4.337 1.00 0.00 C ATOM 1086 C VAL A 70 7.517 -0.112 5.214 1.00 0.00 C ATOM 1087 O VAL A 70 8.324 -0.729 5.903 1.00 0.00 O ATOM 1088 CB VAL A 70 5.349 -1.504 5.099 1.00 0.00 C ATOM 1089 CG1 VAL A 70 5.492 -1.475 6.619 1.00 0.00 C ATOM 1090 CG2 VAL A 70 4.036 -0.813 4.728 1.00 0.00 C ATOM 0 H VAL A 70 7.830 -2.503 4.275 1.00 0.00 H new ATOM 0 HA VAL A 70 6.057 -0.181 3.648 1.00 0.00 H new ATOM 0 HB VAL A 70 5.344 -2.549 4.790 1.00 0.00 H new ATOM 0 HG11 VAL A 70 4.615 -1.935 7.076 1.00 0.00 H new ATOM 0 HG12 VAL A 70 6.385 -2.027 6.911 1.00 0.00 H new ATOM 0 HG13 VAL A 70 5.578 -0.442 6.957 1.00 0.00 H new ATOM 0 HG21 VAL A 70 3.215 -1.273 5.278 1.00 0.00 H new ATOM 0 HG22 VAL A 70 4.097 0.245 4.984 1.00 0.00 H new ATOM 0 HG23 VAL A 70 3.859 -0.918 3.658 1.00 0.00 H new