USER MOD reduce.3.24.130724 H: found=0, std=0, add=405, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 397 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 8 CYS SG : rot 170:sc= 0.658 USER MOD Set 1.2: A 15 TYR OH : rot -145:sc= -1.12! USER MOD Set 1.3: A 21 CYS SG : rot 10:sc= -2.92 USER MOD Set 2.1: A 16 CYS SG : rot -99:sc= -0.709! USER MOD Set 2.2: A 32 CYS SG : rot -170:sc= -0.0471 USER MOD Set 2.3: A 34 CYS SG : rot -118:sc= 0.609 USER MOD Set 2.4: A 38 TYR OH : rot -117:sc= 0.368 USER MOD Set 2.5: A 43 CYS SG : rot 123:sc= 0.397! USER MOD Single : A 1 ARG N :NH3+ -146:sc= -0.0293 (180deg=-0.761) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 HIS : no HD1:sc= -1.01 K(o=-1,f=-1.7) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 162:sc= 0 (180deg=-0.215) USER MOD Single : A 14 HIS : no HD1:sc= -1.29 K(o=-1.3,f=-2.4!) USER MOD Single : A 18 LYS NZ :NH3+ 159:sc= -0.16 (180deg=-0.389) USER MOD Single : A 28 GLN : amide:sc= -1.27 K(o=-1.3,f=0) USER MOD Single : A 29 THR OG1 : rot 9:sc= 0.253 USER MOD Single : A 31 SER OG : rot 16:sc= 0.611! USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -1.862 12.791 -13.493 1.00 0.00 N ATOM 2 CA ARG A 1 -0.498 13.272 -13.857 1.00 0.00 C ATOM 3 C ARG A 1 0.468 13.060 -12.688 1.00 0.00 C ATOM 4 O ARG A 1 0.417 13.756 -11.694 1.00 0.00 O ATOM 5 CB ARG A 1 -0.669 14.763 -14.148 1.00 0.00 C ATOM 6 CG ARG A 1 -1.682 14.950 -15.280 1.00 0.00 C ATOM 7 CD ARG A 1 -1.105 15.902 -16.330 1.00 0.00 C ATOM 8 NE ARG A 1 -1.820 15.562 -17.592 1.00 0.00 N ATOM 9 CZ ARG A 1 -1.398 16.040 -18.730 1.00 0.00 C ATOM 10 NH1 ARG A 1 -0.520 15.376 -19.431 1.00 0.00 N ATOM 11 NH2 ARG A 1 -1.852 17.181 -19.169 1.00 0.00 N ATOM 0 H1 ARG A 1 -2.328 12.398 -14.336 1.00 0.00 H new ATOM 0 H2 ARG A 1 -1.787 12.054 -12.763 1.00 0.00 H new ATOM 0 H3 ARG A 1 -2.424 13.586 -13.126 1.00 0.00 H new ATOM 0 HA ARG A 1 -0.085 12.735 -14.711 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -1.009 15.282 -13.252 1.00 0.00 H new ATOM 0 HB3 ARG A 1 0.289 15.202 -14.427 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -1.916 13.988 -15.736 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -2.615 15.351 -14.884 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -1.269 16.943 -16.052 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -0.029 15.766 -16.437 1.00 0.00 H new ATOM 0 HE ARG A 1 -2.640 14.955 -17.566 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -0.164 14.483 -19.089 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -0.190 15.750 -20.321 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -2.538 17.701 -18.622 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -1.521 17.553 -20.059 1.00 0.00 H new ATOM 27 N LYS A 2 1.348 12.103 -12.800 1.00 0.00 N ATOM 28 CA LYS A 2 2.316 11.848 -11.694 1.00 0.00 C ATOM 29 C LYS A 2 1.570 11.605 -10.380 1.00 0.00 C ATOM 30 O LYS A 2 0.404 11.920 -10.251 1.00 0.00 O ATOM 31 CB LYS A 2 3.160 13.120 -11.605 1.00 0.00 C ATOM 32 CG LYS A 2 4.185 13.135 -12.739 1.00 0.00 C ATOM 33 CD LYS A 2 5.407 12.307 -12.335 1.00 0.00 C ATOM 34 CE LYS A 2 6.258 13.104 -11.344 1.00 0.00 C ATOM 35 NZ LYS A 2 7.630 12.536 -11.473 1.00 0.00 N ATOM 0 H LYS A 2 1.439 11.487 -13.608 1.00 0.00 H new ATOM 0 HA LYS A 2 2.928 10.965 -11.878 1.00 0.00 H new ATOM 0 HB2 LYS A 2 2.519 13.999 -11.669 1.00 0.00 H new ATOM 0 HB3 LYS A 2 3.668 13.165 -10.642 1.00 0.00 H new ATOM 0 HG2 LYS A 2 3.742 12.729 -13.649 1.00 0.00 H new ATOM 0 HG3 LYS A 2 4.484 14.160 -12.960 1.00 0.00 H new ATOM 0 HD2 LYS A 2 5.090 11.367 -11.884 1.00 0.00 H new ATOM 0 HD3 LYS A 2 5.996 12.055 -13.217 1.00 0.00 H new ATOM 0 HE2 LYS A 2 6.247 14.168 -11.580 1.00 0.00 H new ATOM 0 HE3 LYS A 2 5.881 13.000 -10.327 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 8.273 13.032 -10.823 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 7.610 11.524 -11.235 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 7.965 12.656 -12.450 1.00 0.00 H new ATOM 49 N GLY A 3 2.234 11.049 -9.404 1.00 0.00 N ATOM 50 CA GLY A 3 1.563 10.789 -8.099 1.00 0.00 C ATOM 51 C GLY A 3 1.778 11.983 -7.168 1.00 0.00 C ATOM 52 O GLY A 3 2.872 12.500 -7.049 1.00 0.00 O ATOM 0 H GLY A 3 3.212 10.764 -9.454 1.00 0.00 H new ATOM 0 HA2 GLY A 3 0.497 10.622 -8.253 1.00 0.00 H new ATOM 0 HA3 GLY A 3 1.965 9.883 -7.645 1.00 0.00 H new ATOM 56 N HIS A 4 0.744 12.427 -6.508 1.00 0.00 N ATOM 57 CA HIS A 4 0.893 13.589 -5.586 1.00 0.00 C ATOM 58 C HIS A 4 -0.044 13.435 -4.385 1.00 0.00 C ATOM 59 O HIS A 4 -0.767 14.344 -4.028 1.00 0.00 O ATOM 60 CB HIS A 4 0.498 14.808 -6.420 1.00 0.00 C ATOM 61 CG HIS A 4 0.648 16.053 -5.591 1.00 0.00 C ATOM 62 ND1 HIS A 4 -0.445 16.775 -5.138 1.00 0.00 N ATOM 63 CD2 HIS A 4 1.756 16.718 -5.125 1.00 0.00 C ATOM 64 CE1 HIS A 4 0.024 17.821 -4.434 1.00 0.00 C ATOM 65 NE2 HIS A 4 1.359 17.835 -4.395 1.00 0.00 N ATOM 0 H HIS A 4 -0.196 12.036 -6.567 1.00 0.00 H new ATOM 0 HA HIS A 4 1.905 13.675 -5.190 1.00 0.00 H new ATOM 0 HB2 HIS A 4 1.126 14.872 -7.309 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -0.532 14.709 -6.763 1.00 0.00 H new ATOM 0 HD2 HIS A 4 2.779 16.420 -5.299 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -0.603 18.560 -3.958 1.00 0.00 H new ATOM 0 HE2 HIS A 4 1.958 18.517 -3.930 1.00 0.00 H new ATOM 73 N PHE A 5 -0.037 12.290 -3.759 1.00 0.00 N ATOM 74 CA PHE A 5 -0.927 12.078 -2.582 1.00 0.00 C ATOM 75 C PHE A 5 -0.094 11.751 -1.339 1.00 0.00 C ATOM 76 O PHE A 5 1.006 12.241 -1.172 1.00 0.00 O ATOM 77 CB PHE A 5 -1.810 10.888 -2.963 1.00 0.00 C ATOM 78 CG PHE A 5 -2.438 11.137 -4.312 1.00 0.00 C ATOM 79 CD1 PHE A 5 -3.528 12.009 -4.427 1.00 0.00 C ATOM 80 CD2 PHE A 5 -1.932 10.498 -5.450 1.00 0.00 C ATOM 81 CE1 PHE A 5 -4.112 12.240 -5.678 1.00 0.00 C ATOM 82 CE2 PHE A 5 -2.515 10.729 -6.702 1.00 0.00 C ATOM 83 CZ PHE A 5 -3.605 11.600 -6.816 1.00 0.00 C ATOM 0 H PHE A 5 0.546 11.492 -4.011 1.00 0.00 H new ATOM 0 HA PHE A 5 -1.516 12.964 -2.345 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -1.216 9.975 -2.990 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -2.585 10.742 -2.211 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -3.918 12.504 -3.550 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -1.091 9.826 -5.362 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -4.953 12.912 -5.766 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -2.124 10.235 -7.579 1.00 0.00 H new ATOM 0 HZ PHE A 5 -4.055 11.778 -7.781 1.00 0.00 H new ATOM 93 N SER A 6 -0.608 10.925 -0.469 1.00 0.00 N ATOM 94 CA SER A 6 0.156 10.567 0.760 1.00 0.00 C ATOM 95 C SER A 6 0.427 9.061 0.793 1.00 0.00 C ATOM 96 O SER A 6 -0.444 8.258 0.522 1.00 0.00 O ATOM 97 CB SER A 6 -0.751 10.973 1.922 1.00 0.00 C ATOM 98 OG SER A 6 -0.811 12.391 1.997 1.00 0.00 O ATOM 0 H SER A 6 -1.523 10.483 -0.556 1.00 0.00 H new ATOM 0 HA SER A 6 1.124 11.066 0.805 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.750 10.562 1.779 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.369 10.564 2.857 1.00 0.00 H new ATOM 0 HG SER A 6 -1.393 12.655 2.740 1.00 0.00 H new ATOM 104 N ARG A 7 1.628 8.671 1.119 1.00 0.00 N ATOM 105 CA ARG A 7 1.954 7.217 1.166 1.00 0.00 C ATOM 106 C ARG A 7 1.827 6.690 2.598 1.00 0.00 C ATOM 107 O ARG A 7 2.628 6.999 3.457 1.00 0.00 O ATOM 108 CB ARG A 7 3.402 7.119 0.686 1.00 0.00 C ATOM 109 CG ARG A 7 3.493 6.103 -0.455 1.00 0.00 C ATOM 110 CD ARG A 7 4.945 5.649 -0.620 1.00 0.00 C ATOM 111 NE ARG A 7 5.136 5.504 -2.089 1.00 0.00 N ATOM 112 CZ ARG A 7 5.946 4.593 -2.555 1.00 0.00 C ATOM 113 NH1 ARG A 7 7.223 4.847 -2.657 1.00 0.00 N ATOM 114 NH2 ARG A 7 5.482 3.429 -2.917 1.00 0.00 N ATOM 0 H ARG A 7 2.399 9.296 1.355 1.00 0.00 H new ATOM 0 HA ARG A 7 1.279 6.624 0.549 1.00 0.00 H new ATOM 0 HB2 ARG A 7 3.751 8.095 0.347 1.00 0.00 H new ATOM 0 HB3 ARG A 7 4.050 6.817 1.509 1.00 0.00 H new ATOM 0 HG2 ARG A 7 2.854 5.245 -0.244 1.00 0.00 H new ATOM 0 HG3 ARG A 7 3.133 6.548 -1.382 1.00 0.00 H new ATOM 0 HD2 ARG A 7 5.637 6.380 -0.202 1.00 0.00 H new ATOM 0 HD3 ARG A 7 5.125 4.706 -0.103 1.00 0.00 H new ATOM 0 HE ARG A 7 4.634 6.117 -2.731 1.00 0.00 H new ATOM 0 HH11 ARG A 7 7.586 5.757 -2.373 1.00 0.00 H new ATOM 0 HH12 ARG A 7 7.857 4.136 -3.021 1.00 0.00 H new ATOM 0 HH21 ARG A 7 4.485 3.230 -2.836 1.00 0.00 H new ATOM 0 HH22 ARG A 7 6.116 2.718 -3.281 1.00 0.00 H new ATOM 128 N CYS A 8 0.826 5.896 2.859 1.00 0.00 N ATOM 129 CA CYS A 8 0.647 5.347 4.234 1.00 0.00 C ATOM 130 C CYS A 8 1.969 4.767 4.746 1.00 0.00 C ATOM 131 O CYS A 8 2.519 3.861 4.152 1.00 0.00 O ATOM 132 CB CYS A 8 -0.400 4.243 4.084 1.00 0.00 C ATOM 133 SG CYS A 8 -2.043 4.921 4.426 1.00 0.00 S ATOM 0 H CYS A 8 0.124 5.603 2.180 1.00 0.00 H new ATOM 0 HA CYS A 8 0.336 6.110 4.948 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.368 3.831 3.076 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.182 3.425 4.770 1.00 0.00 H new ATOM 0 HG CYS A 8 -2.949 4.049 4.097 1.00 0.00 H new ATOM 138 N PRO A 9 2.435 5.309 5.840 1.00 0.00 N ATOM 139 CA PRO A 9 3.706 4.837 6.441 1.00 0.00 C ATOM 140 C PRO A 9 3.527 3.443 7.050 1.00 0.00 C ATOM 141 O PRO A 9 2.440 2.899 7.073 1.00 0.00 O ATOM 142 CB PRO A 9 3.997 5.874 7.524 1.00 0.00 C ATOM 143 CG PRO A 9 2.664 6.456 7.866 1.00 0.00 C ATOM 144 CD PRO A 9 1.830 6.400 6.613 1.00 0.00 C ATOM 0 HA PRO A 9 4.515 4.747 5.716 1.00 0.00 H new ATOM 0 HB2 PRO A 9 4.463 5.415 8.396 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.682 6.641 7.163 1.00 0.00 H new ATOM 0 HG2 PRO A 9 2.191 5.893 8.671 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.769 7.483 8.215 1.00 0.00 H new ATOM 0 HD2 PRO A 9 0.783 6.198 6.838 1.00 0.00 H new ATOM 0 HD3 PRO A 9 1.863 7.343 6.068 1.00 0.00 H new ATOM 152 N LYS A 10 4.587 2.859 7.539 1.00 0.00 N ATOM 153 CA LYS A 10 4.482 1.499 8.141 1.00 0.00 C ATOM 154 C LYS A 10 3.515 1.510 9.329 1.00 0.00 C ATOM 155 O LYS A 10 2.721 0.607 9.504 1.00 0.00 O ATOM 156 CB LYS A 10 5.899 1.166 8.609 1.00 0.00 C ATOM 157 CG LYS A 10 5.877 -0.124 9.431 1.00 0.00 C ATOM 158 CD LYS A 10 5.511 -1.300 8.525 1.00 0.00 C ATOM 159 CE LYS A 10 6.718 -2.228 8.378 1.00 0.00 C ATOM 160 NZ LYS A 10 7.283 -1.914 7.035 1.00 0.00 N ATOM 0 H LYS A 10 5.522 3.265 7.548 1.00 0.00 H new ATOM 0 HA LYS A 10 4.099 0.765 7.432 1.00 0.00 H new ATOM 0 HB2 LYS A 10 6.559 1.050 7.749 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.297 1.985 9.209 1.00 0.00 H new ATOM 0 HG2 LYS A 10 6.852 -0.293 9.888 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.155 -0.038 10.243 1.00 0.00 H new ATOM 0 HD2 LYS A 10 4.667 -1.847 8.945 1.00 0.00 H new ATOM 0 HD3 LYS A 10 5.198 -0.935 7.547 1.00 0.00 H new ATOM 0 HE2 LYS A 10 7.450 -2.051 9.166 1.00 0.00 H new ATOM 0 HE3 LYS A 10 6.422 -3.275 8.447 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 8.116 -2.512 6.860 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 6.566 -2.098 6.305 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 7.562 -0.913 7.001 1.00 0.00 H new ATOM 174 N GLN A 11 3.576 2.523 10.149 1.00 0.00 N ATOM 175 CA GLN A 11 2.663 2.587 11.327 1.00 0.00 C ATOM 176 C GLN A 11 1.207 2.714 10.869 1.00 0.00 C ATOM 177 O GLN A 11 0.288 2.434 11.613 1.00 0.00 O ATOM 178 CB GLN A 11 3.094 3.837 12.096 1.00 0.00 C ATOM 179 CG GLN A 11 4.412 3.559 12.822 1.00 0.00 C ATOM 180 CD GLN A 11 5.461 4.582 12.382 1.00 0.00 C ATOM 181 OE1 GLN A 11 5.327 5.760 12.647 1.00 0.00 O ATOM 182 NE2 GLN A 11 6.508 4.177 11.716 1.00 0.00 N ATOM 0 H GLN A 11 4.218 3.310 10.055 1.00 0.00 H new ATOM 0 HA GLN A 11 2.723 1.688 11.941 1.00 0.00 H new ATOM 0 HB2 GLN A 11 3.214 4.676 11.410 1.00 0.00 H new ATOM 0 HB3 GLN A 11 2.324 4.119 12.813 1.00 0.00 H new ATOM 0 HG2 GLN A 11 4.264 3.614 13.901 1.00 0.00 H new ATOM 0 HG3 GLN A 11 4.757 2.549 12.599 1.00 0.00 H new ATOM 0 HE21 GLN A 11 6.620 3.188 11.494 1.00 0.00 H new ATOM 0 HE22 GLN A 11 7.214 4.850 11.418 1.00 0.00 H new ATOM 191 N TYR A 12 0.989 3.134 9.654 1.00 0.00 N ATOM 192 CA TYR A 12 -0.409 3.277 9.157 1.00 0.00 C ATOM 193 C TYR A 12 -0.789 2.071 8.294 1.00 0.00 C ATOM 194 O TYR A 12 -1.933 1.895 7.925 1.00 0.00 O ATOM 195 CB TYR A 12 -0.403 4.556 8.319 1.00 0.00 C ATOM 196 CG TYR A 12 -1.213 5.619 9.020 1.00 0.00 C ATOM 197 CD1 TYR A 12 -2.611 5.596 8.947 1.00 0.00 C ATOM 198 CD2 TYR A 12 -0.568 6.628 9.745 1.00 0.00 C ATOM 199 CE1 TYR A 12 -3.363 6.580 9.597 1.00 0.00 C ATOM 200 CE2 TYR A 12 -1.320 7.614 10.396 1.00 0.00 C ATOM 201 CZ TYR A 12 -2.718 7.590 10.321 1.00 0.00 C ATOM 202 OH TYR A 12 -3.459 8.561 10.963 1.00 0.00 O ATOM 0 H TYR A 12 1.717 3.384 8.984 1.00 0.00 H new ATOM 0 HA TYR A 12 -1.133 3.326 9.970 1.00 0.00 H new ATOM 0 HB2 TYR A 12 0.620 4.902 8.171 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -0.819 4.359 7.331 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -3.109 4.818 8.388 1.00 0.00 H new ATOM 0 HD2 TYR A 12 0.510 6.646 9.802 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -4.441 6.561 9.540 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -0.822 8.392 10.955 1.00 0.00 H new ATOM 0 HH TYR A 12 -2.856 9.184 11.419 1.00 0.00 H new ATOM 212 N LYS A 13 0.162 1.238 7.970 1.00 0.00 N ATOM 213 CA LYS A 13 -0.147 0.044 7.134 1.00 0.00 C ATOM 214 C LYS A 13 -0.573 -1.127 8.024 1.00 0.00 C ATOM 215 O LYS A 13 0.015 -2.190 7.990 1.00 0.00 O ATOM 216 CB LYS A 13 1.160 -0.281 6.409 1.00 0.00 C ATOM 217 CG LYS A 13 0.920 -0.286 4.898 1.00 0.00 C ATOM 218 CD LYS A 13 2.133 0.315 4.187 1.00 0.00 C ATOM 219 CE LYS A 13 3.412 -0.332 4.724 1.00 0.00 C ATOM 220 NZ LYS A 13 4.490 0.129 3.807 1.00 0.00 N ATOM 0 H LYS A 13 1.139 1.333 8.248 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.965 0.227 6.437 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.922 0.455 6.664 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.535 -1.252 6.731 1.00 0.00 H new ATOM 0 HG2 LYS A 13 0.749 -1.305 4.550 1.00 0.00 H new ATOM 0 HG3 LYS A 13 0.024 0.287 4.659 1.00 0.00 H new ATOM 0 HD2 LYS A 13 2.055 0.153 3.112 1.00 0.00 H new ATOM 0 HD3 LYS A 13 2.164 1.393 4.346 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.609 -0.024 5.751 1.00 0.00 H new ATOM 0 HE3 LYS A 13 3.334 -1.419 4.726 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 5.415 -0.007 4.262 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 4.454 -0.421 2.925 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.355 1.138 3.592 1.00 0.00 H new ATOM 234 N HIS A 14 -1.597 -0.948 8.812 1.00 0.00 N ATOM 235 CA HIS A 14 -2.048 -2.058 9.697 1.00 0.00 C ATOM 236 C HIS A 14 -3.000 -2.963 8.925 1.00 0.00 C ATOM 237 O HIS A 14 -3.235 -4.097 9.292 1.00 0.00 O ATOM 238 CB HIS A 14 -2.782 -1.374 10.851 1.00 0.00 C ATOM 239 CG HIS A 14 -1.787 -0.692 11.748 1.00 0.00 C ATOM 240 ND1 HIS A 14 -2.179 0.119 12.801 1.00 0.00 N ATOM 241 CD2 HIS A 14 -0.414 -0.690 11.764 1.00 0.00 C ATOM 242 CE1 HIS A 14 -1.064 0.573 13.401 1.00 0.00 C ATOM 243 NE2 HIS A 14 0.040 0.109 12.809 1.00 0.00 N ATOM 0 H HIS A 14 -2.138 -0.086 8.881 1.00 0.00 H new ATOM 0 HA HIS A 14 -1.222 -2.674 10.053 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -3.494 -0.647 10.462 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -3.354 -2.109 11.418 1.00 0.00 H new ATOM 0 HD2 HIS A 14 0.217 -1.227 11.071 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -1.062 1.232 14.257 1.00 0.00 H new ATOM 0 HE2 HIS A 14 1.008 0.300 13.068 1.00 0.00 H new ATOM 251 N TYR A 15 -3.524 -2.478 7.839 1.00 0.00 N ATOM 252 CA TYR A 15 -4.434 -3.321 7.019 1.00 0.00 C ATOM 253 C TYR A 15 -3.610 -4.087 5.982 1.00 0.00 C ATOM 254 O TYR A 15 -4.131 -4.883 5.226 1.00 0.00 O ATOM 255 CB TYR A 15 -5.410 -2.352 6.336 1.00 0.00 C ATOM 256 CG TYR A 15 -4.664 -1.170 5.761 1.00 0.00 C ATOM 257 CD1 TYR A 15 -3.855 -1.330 4.629 1.00 0.00 C ATOM 258 CD2 TYR A 15 -4.785 0.089 6.362 1.00 0.00 C ATOM 259 CE1 TYR A 15 -3.168 -0.231 4.099 1.00 0.00 C ATOM 260 CE2 TYR A 15 -4.099 1.187 5.832 1.00 0.00 C ATOM 261 CZ TYR A 15 -3.290 1.027 4.700 1.00 0.00 C ATOM 262 OH TYR A 15 -2.615 2.111 4.178 1.00 0.00 O ATOM 0 H TYR A 15 -3.363 -1.536 7.483 1.00 0.00 H new ATOM 0 HA TYR A 15 -4.975 -4.053 7.619 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -5.951 -2.869 5.543 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -6.152 -2.006 7.055 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -3.761 -2.301 4.165 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -5.408 0.212 7.235 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -2.544 -0.354 3.226 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -4.193 2.158 6.296 1.00 0.00 H new ATOM 0 HH TYR A 15 -2.336 2.705 4.906 1.00 0.00 H new ATOM 272 N CYS A 16 -2.318 -3.856 5.943 1.00 0.00 N ATOM 273 CA CYS A 16 -1.460 -4.576 4.958 1.00 0.00 C ATOM 274 C CYS A 16 0.007 -4.531 5.402 1.00 0.00 C ATOM 275 O CYS A 16 0.548 -3.480 5.680 1.00 0.00 O ATOM 276 CB CYS A 16 -1.648 -3.817 3.644 1.00 0.00 C ATOM 277 SG CYS A 16 -3.052 -4.518 2.741 1.00 0.00 S ATOM 0 H CYS A 16 -1.825 -3.201 6.550 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.730 -5.628 4.864 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.821 -2.759 3.844 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.743 -3.883 3.040 1.00 0.00 H new ATOM 0 HG CYS A 16 -2.617 -5.335 1.828 1.00 0.00 H new ATOM 282 N ILE A 17 0.654 -5.664 5.470 1.00 0.00 N ATOM 283 CA ILE A 17 2.085 -5.682 5.899 1.00 0.00 C ATOM 284 C ILE A 17 3.001 -5.344 4.719 1.00 0.00 C ATOM 285 O ILE A 17 3.550 -4.263 4.640 1.00 0.00 O ATOM 286 CB ILE A 17 2.337 -7.111 6.383 1.00 0.00 C ATOM 287 CG1 ILE A 17 1.517 -7.371 7.650 1.00 0.00 C ATOM 288 CG2 ILE A 17 3.823 -7.293 6.695 1.00 0.00 C ATOM 289 CD1 ILE A 17 1.275 -8.874 7.801 1.00 0.00 C ATOM 0 H ILE A 17 0.256 -6.576 5.248 1.00 0.00 H new ATOM 0 HA ILE A 17 2.290 -4.946 6.677 1.00 0.00 H new ATOM 0 HB ILE A 17 2.041 -7.814 5.604 1.00 0.00 H new ATOM 0 HG12 ILE A 17 2.045 -6.987 8.523 1.00 0.00 H new ATOM 0 HG13 ILE A 17 0.565 -6.842 7.595 1.00 0.00 H new ATOM 0 HG21 ILE A 17 4.000 -8.312 7.040 1.00 0.00 H new ATOM 0 HG22 ILE A 17 4.409 -7.107 5.795 1.00 0.00 H new ATOM 0 HG23 ILE A 17 4.120 -6.590 7.473 1.00 0.00 H new ATOM 0 HD11 ILE A 17 0.691 -9.060 8.703 1.00 0.00 H new ATOM 0 HD12 ILE A 17 0.729 -9.244 6.933 1.00 0.00 H new ATOM 0 HD13 ILE A 17 2.232 -9.391 7.875 1.00 0.00 H new ATOM 301 N LYS A 18 3.178 -6.259 3.803 1.00 0.00 N ATOM 302 CA LYS A 18 4.065 -5.980 2.634 1.00 0.00 C ATOM 303 C LYS A 18 3.260 -5.361 1.486 1.00 0.00 C ATOM 304 O LYS A 18 3.127 -5.937 0.423 1.00 0.00 O ATOM 305 CB LYS A 18 4.632 -7.341 2.225 1.00 0.00 C ATOM 306 CG LYS A 18 3.508 -8.240 1.708 1.00 0.00 C ATOM 307 CD LYS A 18 3.927 -9.705 1.837 1.00 0.00 C ATOM 308 CE LYS A 18 4.308 -10.001 3.290 1.00 0.00 C ATOM 309 NZ LYS A 18 5.780 -10.230 3.263 1.00 0.00 N ATOM 0 H LYS A 18 2.749 -7.184 3.813 1.00 0.00 H new ATOM 0 HA LYS A 18 4.855 -5.270 2.881 1.00 0.00 H new ATOM 0 HB2 LYS A 18 5.390 -7.211 1.453 1.00 0.00 H new ATOM 0 HB3 LYS A 18 5.122 -7.811 3.077 1.00 0.00 H new ATOM 0 HG2 LYS A 18 2.594 -8.061 2.275 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.289 -8.004 0.667 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.111 -10.357 1.524 1.00 0.00 H new ATOM 0 HD3 LYS A 18 4.771 -9.912 1.179 1.00 0.00 H new ATOM 0 HE2 LYS A 18 4.050 -9.168 3.943 1.00 0.00 H new ATOM 0 HE3 LYS A 18 3.779 -10.877 3.666 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 6.171 -10.086 4.216 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 5.974 -11.203 2.952 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 6.223 -9.560 2.602 1.00 0.00 H new ATOM 323 N GLY A 19 2.726 -4.188 1.691 1.00 0.00 N ATOM 324 CA GLY A 19 1.935 -3.528 0.614 1.00 0.00 C ATOM 325 C GLY A 19 1.846 -2.026 0.891 1.00 0.00 C ATOM 326 O GLY A 19 1.557 -1.605 1.995 1.00 0.00 O ATOM 0 H GLY A 19 2.803 -3.658 2.559 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.404 -3.702 -0.355 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.935 -3.959 0.567 1.00 0.00 H new ATOM 330 N ARG A 20 2.088 -1.213 -0.101 1.00 0.00 N ATOM 331 CA ARG A 20 2.012 0.262 0.107 1.00 0.00 C ATOM 332 C ARG A 20 0.630 0.773 -0.309 1.00 0.00 C ATOM 333 O ARG A 20 0.125 0.432 -1.359 1.00 0.00 O ATOM 334 CB ARG A 20 3.099 0.848 -0.796 1.00 0.00 C ATOM 335 CG ARG A 20 4.464 0.671 -0.128 1.00 0.00 C ATOM 336 CD ARG A 20 5.294 -0.342 -0.922 1.00 0.00 C ATOM 337 NE ARG A 20 6.570 -0.469 -0.165 1.00 0.00 N ATOM 338 CZ ARG A 20 7.287 -1.555 -0.271 1.00 0.00 C ATOM 339 NH1 ARG A 20 7.066 -2.563 0.527 1.00 0.00 N ATOM 340 NH2 ARG A 20 8.226 -1.630 -1.175 1.00 0.00 N ATOM 0 H ARG A 20 2.335 -1.506 -1.046 1.00 0.00 H new ATOM 0 HA ARG A 20 2.159 0.545 1.149 1.00 0.00 H new ATOM 0 HB2 ARG A 20 3.089 0.350 -1.766 1.00 0.00 H new ATOM 0 HB3 ARG A 20 2.905 1.905 -0.978 1.00 0.00 H new ATOM 0 HG2 ARG A 20 4.985 1.627 -0.082 1.00 0.00 H new ATOM 0 HG3 ARG A 20 4.337 0.328 0.899 1.00 0.00 H new ATOM 0 HD2 ARG A 20 4.781 -1.301 -0.996 1.00 0.00 H new ATOM 0 HD3 ARG A 20 5.471 0.004 -1.940 1.00 0.00 H new ATOM 0 HE ARG A 20 6.884 0.293 0.436 1.00 0.00 H new ATOM 0 HH11 ARG A 20 6.333 -2.503 1.234 1.00 0.00 H new ATOM 0 HH12 ARG A 20 7.626 -3.411 0.444 1.00 0.00 H new ATOM 0 HH21 ARG A 20 8.399 -0.841 -1.798 1.00 0.00 H new ATOM 0 HH22 ARG A 20 8.787 -2.478 -1.259 1.00 0.00 H new ATOM 354 N CYS A 21 0.010 1.580 0.509 1.00 0.00 N ATOM 355 CA CYS A 21 -1.345 2.094 0.156 1.00 0.00 C ATOM 356 C CYS A 21 -1.340 3.621 0.041 1.00 0.00 C ATOM 357 O CYS A 21 -0.841 4.318 0.901 1.00 0.00 O ATOM 358 CB CYS A 21 -2.244 1.652 1.309 1.00 0.00 C ATOM 359 SG CYS A 21 -3.887 2.386 1.110 1.00 0.00 S ATOM 0 H CYS A 21 0.381 1.904 1.402 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.685 1.712 -0.807 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.320 0.565 1.329 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.810 1.959 2.261 1.00 0.00 H new ATOM 0 HG CYS A 21 -3.977 2.937 -0.064 1.00 0.00 H new ATOM 364 N ARG A 22 -1.906 4.143 -1.013 1.00 0.00 N ATOM 365 CA ARG A 22 -1.952 5.623 -1.185 1.00 0.00 C ATOM 366 C ARG A 22 -3.315 6.153 -0.731 1.00 0.00 C ATOM 367 O ARG A 22 -4.348 5.723 -1.204 1.00 0.00 O ATOM 368 CB ARG A 22 -1.756 5.854 -2.685 1.00 0.00 C ATOM 369 CG ARG A 22 -1.089 7.212 -2.910 1.00 0.00 C ATOM 370 CD ARG A 22 0.430 7.054 -2.828 1.00 0.00 C ATOM 371 NE ARG A 22 0.818 6.398 -4.107 1.00 0.00 N ATOM 372 CZ ARG A 22 0.508 6.956 -5.245 1.00 0.00 C ATOM 373 NH1 ARG A 22 1.296 7.859 -5.763 1.00 0.00 N ATOM 374 NH2 ARG A 22 -0.586 6.612 -5.865 1.00 0.00 N ATOM 0 H ARG A 22 -2.340 3.607 -1.764 1.00 0.00 H new ATOM 0 HA ARG A 22 -1.193 6.137 -0.595 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.141 5.060 -3.108 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -2.717 5.820 -3.198 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -1.372 7.611 -3.884 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -1.432 7.926 -2.161 1.00 0.00 H new ATOM 0 HD2 ARG A 22 0.922 8.020 -2.715 1.00 0.00 H new ATOM 0 HD3 ARG A 22 0.718 6.447 -1.970 1.00 0.00 H new ATOM 0 HE ARG A 22 1.326 5.513 -4.094 1.00 0.00 H new ATOM 0 HH11 ARG A 22 2.152 8.127 -5.278 1.00 0.00 H new ATOM 0 HH12 ARG A 22 1.055 8.296 -6.653 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -1.201 5.906 -5.461 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -0.827 7.049 -6.755 1.00 0.00 H new ATOM 388 N PHE A 23 -3.327 7.078 0.189 1.00 0.00 N ATOM 389 CA PHE A 23 -4.627 7.625 0.677 1.00 0.00 C ATOM 390 C PHE A 23 -4.791 9.084 0.244 1.00 0.00 C ATOM 391 O PHE A 23 -4.080 9.959 0.698 1.00 0.00 O ATOM 392 CB PHE A 23 -4.544 7.528 2.201 1.00 0.00 C ATOM 393 CG PHE A 23 -5.936 7.453 2.782 1.00 0.00 C ATOM 394 CD1 PHE A 23 -6.881 8.436 2.465 1.00 0.00 C ATOM 395 CD2 PHE A 23 -6.281 6.400 3.639 1.00 0.00 C ATOM 396 CE1 PHE A 23 -8.171 8.367 3.006 1.00 0.00 C ATOM 397 CE2 PHE A 23 -7.571 6.331 4.179 1.00 0.00 C ATOM 398 CZ PHE A 23 -8.515 7.314 3.862 1.00 0.00 C ATOM 0 H PHE A 23 -2.496 7.479 0.624 1.00 0.00 H new ATOM 0 HA PHE A 23 -5.480 7.079 0.274 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -3.971 6.646 2.488 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -4.018 8.394 2.602 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -6.615 9.247 1.803 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -5.552 5.641 3.883 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -8.900 9.126 2.763 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -7.837 5.519 4.840 1.00 0.00 H new ATOM 0 HZ PHE A 23 -9.510 7.260 4.278 1.00 0.00 H new ATOM 408 N VAL A 24 -5.728 9.356 -0.624 1.00 0.00 N ATOM 409 CA VAL A 24 -5.936 10.764 -1.074 1.00 0.00 C ATOM 410 C VAL A 24 -6.841 11.501 -0.084 1.00 0.00 C ATOM 411 O VAL A 24 -7.989 11.140 0.109 1.00 0.00 O ATOM 412 CB VAL A 24 -6.613 10.654 -2.439 1.00 0.00 C ATOM 413 CG1 VAL A 24 -6.607 12.022 -3.123 1.00 0.00 C ATOM 414 CG2 VAL A 24 -5.852 9.647 -3.306 1.00 0.00 C ATOM 0 H VAL A 24 -6.356 8.668 -1.040 1.00 0.00 H new ATOM 0 HA VAL A 24 -5.001 11.321 -1.131 1.00 0.00 H new ATOM 0 HB VAL A 24 -7.642 10.318 -2.308 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -7.090 11.944 -4.097 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -7.148 12.740 -2.506 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -5.579 12.359 -3.254 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -6.334 9.568 -4.280 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -4.823 9.983 -3.437 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -5.856 8.672 -2.819 1.00 0.00 H new ATOM 424 N VAL A 25 -6.331 12.527 0.546 1.00 0.00 N ATOM 425 CA VAL A 25 -7.151 13.291 1.532 1.00 0.00 C ATOM 426 C VAL A 25 -8.068 14.284 0.810 1.00 0.00 C ATOM 427 O VAL A 25 -9.277 14.184 0.883 1.00 0.00 O ATOM 428 CB VAL A 25 -6.136 14.033 2.399 1.00 0.00 C ATOM 429 CG1 VAL A 25 -6.855 14.692 3.578 1.00 0.00 C ATOM 430 CG2 VAL A 25 -5.097 13.041 2.927 1.00 0.00 C ATOM 0 H VAL A 25 -5.379 12.870 0.419 1.00 0.00 H new ATOM 0 HA VAL A 25 -7.795 12.640 2.122 1.00 0.00 H new ATOM 0 HB VAL A 25 -5.640 14.799 1.803 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -6.130 15.221 4.196 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -7.597 15.398 3.204 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -7.351 13.927 4.175 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -4.372 13.569 3.546 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -5.594 12.276 3.523 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -4.584 12.571 2.088 1.00 0.00 H new ATOM 440 N ALA A 26 -7.504 15.239 0.116 1.00 0.00 N ATOM 441 CA ALA A 26 -8.350 16.233 -0.611 1.00 0.00 C ATOM 442 C ALA A 26 -9.531 15.519 -1.267 1.00 0.00 C ATOM 443 O ALA A 26 -10.645 16.005 -1.272 1.00 0.00 O ATOM 444 CB ALA A 26 -7.430 16.839 -1.671 1.00 0.00 C ATOM 0 H ALA A 26 -6.497 15.373 0.021 1.00 0.00 H new ATOM 0 HA ALA A 26 -8.760 16.997 0.049 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -7.980 17.581 -2.249 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -6.579 17.316 -1.185 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -7.074 16.052 -2.336 1.00 0.00 H new ATOM 450 N GLU A 27 -9.293 14.356 -1.804 1.00 0.00 N ATOM 451 CA GLU A 27 -10.390 13.583 -2.445 1.00 0.00 C ATOM 452 C GLU A 27 -10.490 12.211 -1.778 1.00 0.00 C ATOM 453 O GLU A 27 -9.808 11.282 -2.158 1.00 0.00 O ATOM 454 CB GLU A 27 -9.981 13.444 -3.913 1.00 0.00 C ATOM 455 CG GLU A 27 -11.190 13.721 -4.808 1.00 0.00 C ATOM 456 CD GLU A 27 -11.056 12.926 -6.108 1.00 0.00 C ATOM 457 OE1 GLU A 27 -9.994 12.979 -6.706 1.00 0.00 O ATOM 458 OE2 GLU A 27 -12.018 12.277 -6.484 1.00 0.00 O ATOM 0 H GLU A 27 -8.378 13.905 -1.826 1.00 0.00 H new ATOM 0 HA GLU A 27 -11.362 14.068 -2.350 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -9.176 14.141 -4.145 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -9.598 12.441 -4.101 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -12.109 13.443 -4.292 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -11.257 14.787 -5.026 1.00 0.00 H new ATOM 465 N GLN A 28 -11.321 12.093 -0.773 1.00 0.00 N ATOM 466 CA GLN A 28 -11.467 10.793 -0.048 1.00 0.00 C ATOM 467 C GLN A 28 -11.320 9.608 -1.007 1.00 0.00 C ATOM 468 O GLN A 28 -12.281 9.147 -1.590 1.00 0.00 O ATOM 469 CB GLN A 28 -12.877 10.828 0.541 1.00 0.00 C ATOM 470 CG GLN A 28 -12.791 10.882 2.068 1.00 0.00 C ATOM 471 CD GLN A 28 -12.676 9.460 2.623 1.00 0.00 C ATOM 472 OE1 GLN A 28 -13.478 9.046 3.436 1.00 0.00 O ATOM 473 NE2 GLN A 28 -11.704 8.691 2.217 1.00 0.00 N ATOM 0 H GLN A 28 -11.910 12.848 -0.421 1.00 0.00 H new ATOM 0 HA GLN A 28 -10.700 10.668 0.716 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -13.418 11.697 0.166 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -13.435 9.945 0.229 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -11.928 11.474 2.374 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -13.675 11.373 2.476 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -11.030 9.038 1.534 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -11.618 7.743 2.582 1.00 0.00 H new ATOM 482 N THR A 29 -10.124 9.110 -1.169 1.00 0.00 N ATOM 483 CA THR A 29 -9.920 7.953 -2.087 1.00 0.00 C ATOM 484 C THR A 29 -8.774 7.072 -1.582 1.00 0.00 C ATOM 485 O THR A 29 -7.649 7.199 -2.023 1.00 0.00 O ATOM 486 CB THR A 29 -9.571 8.572 -3.443 1.00 0.00 C ATOM 487 OG1 THR A 29 -10.753 9.080 -4.047 1.00 0.00 O ATOM 488 CG2 THR A 29 -8.950 7.508 -4.348 1.00 0.00 C ATOM 0 H THR A 29 -9.282 9.453 -0.707 1.00 0.00 H new ATOM 0 HA THR A 29 -10.803 7.317 -2.150 1.00 0.00 H new ATOM 0 HB THR A 29 -8.857 9.383 -3.300 1.00 0.00 H new ATOM 0 HG1 THR A 29 -11.489 9.053 -3.400 1.00 0.00 H new ATOM 0 HG21 THR A 29 -8.702 7.951 -5.313 1.00 0.00 H new ATOM 0 HG22 THR A 29 -8.044 7.119 -3.884 1.00 0.00 H new ATOM 0 HG23 THR A 29 -9.661 6.694 -4.494 1.00 0.00 H new ATOM 496 N PRO A 30 -9.108 6.205 -0.665 1.00 0.00 N ATOM 497 CA PRO A 30 -8.108 5.285 -0.083 1.00 0.00 C ATOM 498 C PRO A 30 -7.911 4.066 -0.990 1.00 0.00 C ATOM 499 O PRO A 30 -8.861 3.451 -1.435 1.00 0.00 O ATOM 500 CB PRO A 30 -8.738 4.872 1.241 1.00 0.00 C ATOM 501 CG PRO A 30 -10.217 5.042 1.056 1.00 0.00 C ATOM 502 CD PRO A 30 -10.438 6.009 -0.085 1.00 0.00 C ATOM 0 HA PRO A 30 -7.124 5.740 0.036 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -8.490 3.840 1.488 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -8.372 5.492 2.059 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -10.686 4.083 0.839 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -10.674 5.421 1.970 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -11.135 5.604 -0.819 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -10.859 6.950 0.269 1.00 0.00 H new ATOM 510 N SER A 31 -6.687 3.707 -1.262 1.00 0.00 N ATOM 511 CA SER A 31 -6.434 2.524 -2.135 1.00 0.00 C ATOM 512 C SER A 31 -5.128 1.841 -1.720 1.00 0.00 C ATOM 513 O SER A 31 -4.067 2.429 -1.776 1.00 0.00 O ATOM 514 CB SER A 31 -6.319 3.088 -3.550 1.00 0.00 C ATOM 515 OG SER A 31 -5.051 3.711 -3.706 1.00 0.00 O ATOM 0 H SER A 31 -5.851 4.180 -0.919 1.00 0.00 H new ATOM 0 HA SER A 31 -7.225 1.777 -2.062 1.00 0.00 H new ATOM 0 HB2 SER A 31 -6.437 2.290 -4.283 1.00 0.00 H new ATOM 0 HB3 SER A 31 -7.116 3.809 -3.732 1.00 0.00 H new ATOM 0 HG SER A 31 -4.456 3.428 -2.980 1.00 0.00 H new ATOM 521 N CYS A 32 -5.196 0.608 -1.297 1.00 0.00 N ATOM 522 CA CYS A 32 -3.953 -0.098 -0.874 1.00 0.00 C ATOM 523 C CYS A 32 -3.393 -0.940 -2.023 1.00 0.00 C ATOM 524 O CYS A 32 -4.112 -1.372 -2.901 1.00 0.00 O ATOM 525 CB CYS A 32 -4.378 -0.997 0.288 1.00 0.00 C ATOM 526 SG CYS A 32 -3.037 -2.148 0.676 1.00 0.00 S ATOM 0 H CYS A 32 -6.054 0.061 -1.226 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.168 0.601 -0.585 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -4.617 -0.392 1.162 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -5.281 -1.548 0.025 1.00 0.00 H new ATOM 0 HG CYS A 32 -3.466 -3.050 1.508 1.00 0.00 H new ATOM 531 N VAL A 33 -2.112 -1.179 -2.013 1.00 0.00 N ATOM 532 CA VAL A 33 -1.491 -1.999 -3.092 1.00 0.00 C ATOM 533 C VAL A 33 -0.443 -2.936 -2.488 1.00 0.00 C ATOM 534 O VAL A 33 0.498 -2.503 -1.851 1.00 0.00 O ATOM 535 CB VAL A 33 -0.835 -0.991 -4.036 1.00 0.00 C ATOM 536 CG1 VAL A 33 0.163 -1.716 -4.942 1.00 0.00 C ATOM 537 CG2 VAL A 33 -1.911 -0.325 -4.895 1.00 0.00 C ATOM 0 H VAL A 33 -1.465 -0.841 -1.301 1.00 0.00 H new ATOM 0 HA VAL A 33 -2.218 -2.621 -3.614 1.00 0.00 H new ATOM 0 HB VAL A 33 -0.313 -0.233 -3.453 1.00 0.00 H new ATOM 0 HG11 VAL A 33 0.631 -0.998 -5.615 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.929 -2.193 -4.331 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -0.360 -2.474 -5.526 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -1.445 0.394 -5.569 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -2.432 -1.084 -5.478 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -2.624 0.190 -4.251 1.00 0.00 H new ATOM 547 N CYS A 34 -0.601 -4.217 -2.674 1.00 0.00 N ATOM 548 CA CYS A 34 0.381 -5.182 -2.099 1.00 0.00 C ATOM 549 C CYS A 34 1.415 -5.580 -3.154 1.00 0.00 C ATOM 550 O CYS A 34 1.180 -5.472 -4.341 1.00 0.00 O ATOM 551 CB CYS A 34 -0.449 -6.398 -1.683 1.00 0.00 C ATOM 552 SG CYS A 34 -1.955 -5.854 -0.837 1.00 0.00 S ATOM 0 H CYS A 34 -1.367 -4.639 -3.199 1.00 0.00 H new ATOM 0 HA CYS A 34 0.930 -4.755 -1.259 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.708 -6.990 -2.561 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.136 -7.041 -1.026 1.00 0.00 H new ATOM 0 HG CYS A 34 -1.956 -6.307 0.382 1.00 0.00 H new ATOM 557 N ASP A 35 2.559 -6.048 -2.729 1.00 0.00 N ATOM 558 CA ASP A 35 3.603 -6.458 -3.710 1.00 0.00 C ATOM 559 C ASP A 35 2.994 -7.379 -4.772 1.00 0.00 C ATOM 560 O ASP A 35 2.342 -8.354 -4.459 1.00 0.00 O ATOM 561 CB ASP A 35 4.648 -7.211 -2.885 1.00 0.00 C ATOM 562 CG ASP A 35 6.011 -6.538 -3.048 1.00 0.00 C ATOM 563 OD1 ASP A 35 6.162 -5.427 -2.567 1.00 0.00 O ATOM 564 OD2 ASP A 35 6.879 -7.144 -3.654 1.00 0.00 O ATOM 0 H ASP A 35 2.814 -6.163 -1.748 1.00 0.00 H new ATOM 0 HA ASP A 35 4.035 -5.606 -4.235 1.00 0.00 H new ATOM 0 HB2 ASP A 35 4.359 -7.220 -1.834 1.00 0.00 H new ATOM 0 HB3 ASP A 35 4.703 -8.250 -3.210 1.00 0.00 H new ATOM 569 N GLU A 36 3.197 -7.075 -6.023 1.00 0.00 N ATOM 570 CA GLU A 36 2.625 -7.934 -7.100 1.00 0.00 C ATOM 571 C GLU A 36 2.892 -9.412 -6.800 1.00 0.00 C ATOM 572 O GLU A 36 2.011 -10.242 -6.889 1.00 0.00 O ATOM 573 CB GLU A 36 3.352 -7.505 -8.376 1.00 0.00 C ATOM 574 CG GLU A 36 2.963 -8.439 -9.524 1.00 0.00 C ATOM 575 CD GLU A 36 2.642 -7.612 -10.769 1.00 0.00 C ATOM 576 OE1 GLU A 36 3.061 -6.468 -10.822 1.00 0.00 O ATOM 577 OE2 GLU A 36 1.981 -8.138 -11.651 1.00 0.00 O ATOM 0 H GLU A 36 3.733 -6.270 -6.347 1.00 0.00 H new ATOM 0 HA GLU A 36 1.545 -7.820 -7.188 1.00 0.00 H new ATOM 0 HB2 GLU A 36 3.093 -6.476 -8.626 1.00 0.00 H new ATOM 0 HB3 GLU A 36 4.430 -7.533 -8.220 1.00 0.00 H new ATOM 0 HG2 GLU A 36 3.778 -9.132 -9.735 1.00 0.00 H new ATOM 0 HG3 GLU A 36 2.099 -9.040 -9.241 1.00 0.00 H new ATOM 584 N GLY A 37 4.104 -9.748 -6.449 1.00 0.00 N ATOM 585 CA GLY A 37 4.428 -11.172 -6.151 1.00 0.00 C ATOM 586 C GLY A 37 4.203 -11.458 -4.663 1.00 0.00 C ATOM 587 O GLY A 37 5.018 -12.082 -4.014 1.00 0.00 O ATOM 0 H GLY A 37 4.884 -9.097 -6.356 1.00 0.00 H new ATOM 0 HA2 GLY A 37 3.804 -11.830 -6.755 1.00 0.00 H new ATOM 0 HA3 GLY A 37 5.464 -11.382 -6.418 1.00 0.00 H new ATOM 591 N TYR A 38 3.103 -11.012 -4.118 1.00 0.00 N ATOM 592 CA TYR A 38 2.836 -11.269 -2.673 1.00 0.00 C ATOM 593 C TYR A 38 1.633 -12.210 -2.518 1.00 0.00 C ATOM 594 O TYR A 38 0.864 -12.406 -3.438 1.00 0.00 O ATOM 595 CB TYR A 38 2.561 -9.883 -2.061 1.00 0.00 C ATOM 596 CG TYR A 38 1.074 -9.592 -2.032 1.00 0.00 C ATOM 597 CD1 TYR A 38 0.336 -9.573 -3.221 1.00 0.00 C ATOM 598 CD2 TYR A 38 0.436 -9.344 -0.809 1.00 0.00 C ATOM 599 CE1 TYR A 38 -1.039 -9.306 -3.189 1.00 0.00 C ATOM 600 CE2 TYR A 38 -0.938 -9.077 -0.777 1.00 0.00 C ATOM 601 CZ TYR A 38 -1.675 -9.057 -1.967 1.00 0.00 C ATOM 602 OH TYR A 38 -3.029 -8.794 -1.936 1.00 0.00 O ATOM 0 H TYR A 38 2.381 -10.483 -4.608 1.00 0.00 H new ATOM 0 HA TYR A 38 3.671 -11.759 -2.172 1.00 0.00 H new ATOM 0 HB2 TYR A 38 2.964 -9.841 -1.049 1.00 0.00 H new ATOM 0 HB3 TYR A 38 3.075 -9.116 -2.641 1.00 0.00 H new ATOM 0 HD1 TYR A 38 0.827 -9.764 -4.164 1.00 0.00 H new ATOM 0 HD2 TYR A 38 1.005 -9.359 0.109 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -1.608 -9.292 -4.107 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -1.429 -8.886 0.166 1.00 0.00 H new ATOM 0 HH TYR A 38 -3.178 -7.885 -1.601 1.00 0.00 H new ATOM 612 N ILE A 39 1.465 -12.788 -1.360 1.00 0.00 N ATOM 613 CA ILE A 39 0.312 -13.710 -1.149 1.00 0.00 C ATOM 614 C ILE A 39 -0.307 -13.475 0.230 1.00 0.00 C ATOM 615 O ILE A 39 0.353 -13.033 1.151 1.00 0.00 O ATOM 616 CB ILE A 39 0.906 -15.115 -1.236 1.00 0.00 C ATOM 617 CG1 ILE A 39 1.586 -15.299 -2.595 1.00 0.00 C ATOM 618 CG2 ILE A 39 -0.210 -16.150 -1.082 1.00 0.00 C ATOM 619 CD1 ILE A 39 0.528 -15.306 -3.699 1.00 0.00 C ATOM 0 H ILE A 39 2.075 -12.662 -0.552 1.00 0.00 H new ATOM 0 HA ILE A 39 -0.479 -13.556 -1.883 1.00 0.00 H new ATOM 0 HB ILE A 39 1.640 -15.249 -0.441 1.00 0.00 H new ATOM 0 HG12 ILE A 39 2.301 -14.495 -2.767 1.00 0.00 H new ATOM 0 HG13 ILE A 39 2.147 -16.233 -2.609 1.00 0.00 H new ATOM 0 HG21 ILE A 39 0.213 -17.153 -1.144 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -0.696 -16.020 -0.115 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -0.943 -16.016 -1.877 1.00 0.00 H new ATOM 0 HD11 ILE A 39 1.013 -15.437 -4.667 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -0.170 -16.126 -3.529 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -0.014 -14.360 -3.690 1.00 0.00 H new ATOM 631 N GLY A 40 -1.569 -13.769 0.382 1.00 0.00 N ATOM 632 CA GLY A 40 -2.230 -13.566 1.702 1.00 0.00 C ATOM 633 C GLY A 40 -3.164 -12.355 1.628 1.00 0.00 C ATOM 634 O GLY A 40 -2.885 -11.384 0.953 1.00 0.00 O ATOM 0 H GLY A 40 -2.172 -14.141 -0.352 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -2.794 -14.457 1.978 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -1.479 -13.412 2.476 1.00 0.00 H new ATOM 638 N ALA A 41 -4.270 -12.406 2.318 1.00 0.00 N ATOM 639 CA ALA A 41 -5.220 -11.257 2.289 1.00 0.00 C ATOM 640 C ALA A 41 -4.634 -10.070 3.057 1.00 0.00 C ATOM 641 O ALA A 41 -4.843 -8.926 2.706 1.00 0.00 O ATOM 642 CB ALA A 41 -6.485 -11.771 2.978 1.00 0.00 C ATOM 0 H ALA A 41 -4.557 -13.193 2.900 1.00 0.00 H new ATOM 0 HA ALA A 41 -5.421 -10.912 1.275 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -7.236 -10.981 2.997 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -6.875 -12.629 2.430 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -6.247 -12.070 3.999 1.00 0.00 H new ATOM 648 N ARG A 42 -3.899 -10.334 4.103 1.00 0.00 N ATOM 649 CA ARG A 42 -3.297 -9.221 4.891 1.00 0.00 C ATOM 650 C ARG A 42 -1.876 -8.933 4.396 1.00 0.00 C ATOM 651 O ARG A 42 -1.167 -8.118 4.951 1.00 0.00 O ATOM 652 CB ARG A 42 -3.276 -9.723 6.336 1.00 0.00 C ATOM 653 CG ARG A 42 -4.395 -9.045 7.130 1.00 0.00 C ATOM 654 CD ARG A 42 -4.922 -10.007 8.198 1.00 0.00 C ATOM 655 NE ARG A 42 -6.403 -9.847 8.165 1.00 0.00 N ATOM 656 CZ ARG A 42 -7.176 -10.845 8.494 1.00 0.00 C ATOM 657 NH1 ARG A 42 -7.056 -11.405 9.667 1.00 0.00 N ATOM 658 NH2 ARG A 42 -8.069 -11.285 7.650 1.00 0.00 N ATOM 0 H ARG A 42 -3.690 -11.272 4.446 1.00 0.00 H new ATOM 0 HA ARG A 42 -3.860 -8.293 4.794 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -3.405 -10.805 6.358 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -2.310 -9.508 6.793 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -4.022 -8.134 7.599 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -5.203 -8.751 6.460 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -4.631 -11.035 7.981 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -4.521 -9.763 9.182 1.00 0.00 H new ATOM 0 HE ARG A 42 -6.813 -8.956 7.885 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -6.358 -11.062 10.327 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -7.661 -12.185 9.924 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -8.163 -10.849 6.733 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -8.673 -12.065 7.908 1.00 0.00 H new ATOM 672 N CYS A 43 -1.458 -9.595 3.349 1.00 0.00 N ATOM 673 CA CYS A 43 -0.085 -9.357 2.809 1.00 0.00 C ATOM 674 C CYS A 43 0.967 -9.867 3.796 1.00 0.00 C ATOM 675 O CYS A 43 1.958 -9.213 4.057 1.00 0.00 O ATOM 676 CB CYS A 43 0.037 -7.838 2.639 1.00 0.00 C ATOM 677 SG CYS A 43 -1.508 -7.156 1.985 1.00 0.00 S ATOM 0 H CYS A 43 -2.007 -10.290 2.844 1.00 0.00 H new ATOM 0 HA CYS A 43 0.075 -9.881 1.867 1.00 0.00 H new ATOM 0 HB2 CYS A 43 0.270 -7.375 3.598 1.00 0.00 H new ATOM 0 HB3 CYS A 43 0.860 -7.605 1.964 1.00 0.00 H new ATOM 0 HG CYS A 43 -1.958 -6.245 2.796 1.00 0.00 H new ATOM 682 N GLU A 44 0.759 -11.032 4.348 1.00 0.00 N ATOM 683 CA GLU A 44 1.745 -11.586 5.319 1.00 0.00 C ATOM 684 C GLU A 44 2.564 -12.701 4.662 1.00 0.00 C ATOM 685 O GLU A 44 3.574 -13.131 5.181 1.00 0.00 O ATOM 686 CB GLU A 44 0.898 -12.144 6.463 1.00 0.00 C ATOM 687 CG GLU A 44 0.026 -13.288 5.941 1.00 0.00 C ATOM 688 CD GLU A 44 0.512 -14.611 6.535 1.00 0.00 C ATOM 689 OE1 GLU A 44 0.735 -14.654 7.733 1.00 0.00 O ATOM 690 OE2 GLU A 44 0.652 -15.560 5.780 1.00 0.00 O ATOM 0 H GLU A 44 -0.052 -11.624 4.168 1.00 0.00 H new ATOM 0 HA GLU A 44 2.454 -10.834 5.665 1.00 0.00 H new ATOM 0 HB2 GLU A 44 1.543 -12.501 7.266 1.00 0.00 H new ATOM 0 HB3 GLU A 44 0.271 -11.357 6.883 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -1.016 -13.117 6.210 1.00 0.00 H new ATOM 0 HG3 GLU A 44 0.072 -13.327 4.853 1.00 0.00 H new ATOM 697 N ARG A 45 2.135 -13.172 3.522 1.00 0.00 N ATOM 698 CA ARG A 45 2.890 -14.260 2.834 1.00 0.00 C ATOM 699 C ARG A 45 3.572 -13.720 1.574 1.00 0.00 C ATOM 700 O ARG A 45 3.282 -12.632 1.117 1.00 0.00 O ATOM 701 CB ARG A 45 1.834 -15.303 2.468 1.00 0.00 C ATOM 702 CG ARG A 45 2.141 -16.618 3.187 1.00 0.00 C ATOM 703 CD ARG A 45 1.803 -17.794 2.269 1.00 0.00 C ATOM 704 NE ARG A 45 3.095 -18.166 1.628 1.00 0.00 N ATOM 705 CZ ARG A 45 3.466 -19.416 1.586 1.00 0.00 C ATOM 706 NH1 ARG A 45 3.477 -20.131 2.678 1.00 0.00 N ATOM 707 NH2 ARG A 45 3.826 -19.952 0.453 1.00 0.00 N ATOM 0 H ARG A 45 1.296 -12.852 3.038 1.00 0.00 H new ATOM 0 HA ARG A 45 3.676 -14.678 3.463 1.00 0.00 H new ATOM 0 HB2 ARG A 45 0.843 -14.946 2.749 1.00 0.00 H new ATOM 0 HB3 ARG A 45 1.822 -15.461 1.390 1.00 0.00 H new ATOM 0 HG2 ARG A 45 3.193 -16.654 3.468 1.00 0.00 H new ATOM 0 HG3 ARG A 45 1.562 -16.684 4.108 1.00 0.00 H new ATOM 0 HD2 ARG A 45 1.388 -18.629 2.834 1.00 0.00 H new ATOM 0 HD3 ARG A 45 1.059 -17.512 1.524 1.00 0.00 H new ATOM 0 HE ARG A 45 3.690 -17.444 1.222 1.00 0.00 H new ATOM 0 HH11 ARG A 45 3.195 -19.712 3.565 1.00 0.00 H new ATOM 0 HH12 ARG A 45 3.767 -21.108 2.645 1.00 0.00 H new ATOM 0 HH21 ARG A 45 3.818 -19.394 -0.401 1.00 0.00 H new ATOM 0 HH22 ARG A 45 4.116 -20.929 0.421 1.00 0.00 H new ATOM 721 N VAL A 46 4.474 -14.473 1.008 1.00 0.00 N ATOM 722 CA VAL A 46 5.173 -14.006 -0.224 1.00 0.00 C ATOM 723 C VAL A 46 5.287 -15.151 -1.233 1.00 0.00 C ATOM 724 O VAL A 46 5.369 -16.307 -0.868 1.00 0.00 O ATOM 725 CB VAL A 46 6.558 -13.567 0.249 1.00 0.00 C ATOM 726 CG1 VAL A 46 7.230 -14.718 0.999 1.00 0.00 C ATOM 727 CG2 VAL A 46 7.411 -13.182 -0.963 1.00 0.00 C ATOM 0 H VAL A 46 4.758 -15.393 1.345 1.00 0.00 H new ATOM 0 HA VAL A 46 4.638 -13.197 -0.722 1.00 0.00 H new ATOM 0 HB VAL A 46 6.460 -12.709 0.914 1.00 0.00 H new ATOM 0 HG11 VAL A 46 8.218 -14.405 1.336 1.00 0.00 H new ATOM 0 HG12 VAL A 46 6.623 -14.994 1.861 1.00 0.00 H new ATOM 0 HG13 VAL A 46 7.329 -15.577 0.335 1.00 0.00 H new ATOM 0 HG21 VAL A 46 8.400 -12.868 -0.627 1.00 0.00 H new ATOM 0 HG22 VAL A 46 7.509 -14.041 -1.627 1.00 0.00 H new ATOM 0 HG23 VAL A 46 6.933 -12.362 -1.499 1.00 0.00 H new ATOM 737 N ASP A 47 5.290 -14.841 -2.501 1.00 0.00 N ATOM 738 CA ASP A 47 5.399 -15.914 -3.530 1.00 0.00 C ATOM 739 C ASP A 47 6.782 -15.885 -4.185 1.00 0.00 C ATOM 740 O ASP A 47 6.908 -15.754 -5.386 1.00 0.00 O ATOM 741 CB ASP A 47 4.314 -15.588 -4.557 1.00 0.00 C ATOM 742 CG ASP A 47 3.858 -16.875 -5.245 1.00 0.00 C ATOM 743 OD1 ASP A 47 4.477 -17.900 -5.012 1.00 0.00 O ATOM 744 OD2 ASP A 47 2.896 -16.815 -5.993 1.00 0.00 O ATOM 0 H ASP A 47 5.222 -13.892 -2.869 1.00 0.00 H new ATOM 0 HA ASP A 47 5.273 -16.909 -3.102 1.00 0.00 H new ATOM 0 HB2 ASP A 47 3.468 -15.106 -4.067 1.00 0.00 H new ATOM 0 HB3 ASP A 47 4.698 -14.885 -5.296 1.00 0.00 H new ATOM 749 N LEU A 48 7.821 -16.004 -3.405 1.00 0.00 N ATOM 750 CA LEU A 48 9.195 -15.982 -3.983 1.00 0.00 C ATOM 751 C LEU A 48 10.035 -17.119 -3.397 1.00 0.00 C ATOM 752 O LEU A 48 9.650 -17.759 -2.439 1.00 0.00 O ATOM 753 CB LEU A 48 9.774 -14.625 -3.579 1.00 0.00 C ATOM 754 CG LEU A 48 9.698 -13.663 -4.766 1.00 0.00 C ATOM 755 CD1 LEU A 48 8.557 -12.669 -4.546 1.00 0.00 C ATOM 756 CD2 LEU A 48 11.019 -12.901 -4.889 1.00 0.00 C ATOM 0 H LEU A 48 7.778 -16.116 -2.392 1.00 0.00 H new ATOM 0 HA LEU A 48 9.189 -16.117 -5.065 1.00 0.00 H new ATOM 0 HB2 LEU A 48 9.220 -14.219 -2.732 1.00 0.00 H new ATOM 0 HB3 LEU A 48 10.809 -14.741 -3.257 1.00 0.00 H new ATOM 0 HG LEU A 48 9.516 -14.228 -5.680 1.00 0.00 H new ATOM 0 HD11 LEU A 48 8.503 -11.984 -5.392 1.00 0.00 H new ATOM 0 HD12 LEU A 48 7.615 -13.210 -4.457 1.00 0.00 H new ATOM 0 HD13 LEU A 48 8.738 -12.103 -3.632 1.00 0.00 H new ATOM 0 HD21 LEU A 48 10.966 -12.215 -5.735 1.00 0.00 H new ATOM 0 HD22 LEU A 48 11.200 -12.336 -3.974 1.00 0.00 H new ATOM 0 HD23 LEU A 48 11.834 -13.608 -5.046 1.00 0.00 H new ATOM 768 N PHE A 49 11.182 -17.375 -3.965 1.00 0.00 N ATOM 769 CA PHE A 49 12.047 -18.471 -3.439 1.00 0.00 C ATOM 770 C PHE A 49 12.923 -17.950 -2.296 1.00 0.00 C ATOM 771 O PHE A 49 13.690 -18.684 -1.705 1.00 0.00 O ATOM 772 CB PHE A 49 12.912 -18.899 -4.625 1.00 0.00 C ATOM 773 CG PHE A 49 12.348 -20.162 -5.231 1.00 0.00 C ATOM 774 CD1 PHE A 49 12.736 -21.411 -4.731 1.00 0.00 C ATOM 775 CD2 PHE A 49 11.439 -20.084 -6.291 1.00 0.00 C ATOM 776 CE1 PHE A 49 12.214 -22.582 -5.291 1.00 0.00 C ATOM 777 CE2 PHE A 49 10.915 -21.256 -6.852 1.00 0.00 C ATOM 778 CZ PHE A 49 11.303 -22.505 -6.352 1.00 0.00 C ATOM 0 H PHE A 49 11.558 -16.874 -4.770 1.00 0.00 H new ATOM 0 HA PHE A 49 11.464 -19.301 -3.040 1.00 0.00 H new ATOM 0 HB2 PHE A 49 12.941 -18.106 -5.372 1.00 0.00 H new ATOM 0 HB3 PHE A 49 13.938 -19.067 -4.298 1.00 0.00 H new ATOM 0 HD1 PHE A 49 13.438 -21.470 -3.913 1.00 0.00 H new ATOM 0 HD2 PHE A 49 11.141 -19.120 -6.677 1.00 0.00 H new ATOM 0 HE1 PHE A 49 12.514 -23.545 -4.905 1.00 0.00 H new ATOM 0 HE2 PHE A 49 10.212 -21.196 -7.670 1.00 0.00 H new ATOM 0 HZ PHE A 49 10.900 -23.409 -6.784 1.00 0.00 H new ATOM 788 N TYR A 50 12.816 -16.687 -1.982 1.00 0.00 N ATOM 789 CA TYR A 50 13.642 -16.120 -0.878 1.00 0.00 C ATOM 790 C TYR A 50 13.604 -17.045 0.341 1.00 0.00 C ATOM 791 O TYR A 50 12.606 -17.726 0.511 1.00 0.00 O ATOM 792 CB TYR A 50 12.994 -14.775 -0.552 1.00 0.00 C ATOM 793 CG TYR A 50 13.899 -13.987 0.365 1.00 0.00 C ATOM 794 CD1 TYR A 50 14.134 -14.436 1.671 1.00 0.00 C ATOM 795 CD2 TYR A 50 14.502 -12.809 -0.090 1.00 0.00 C ATOM 796 CE1 TYR A 50 14.973 -13.706 2.520 1.00 0.00 C ATOM 797 CE2 TYR A 50 15.341 -12.079 0.760 1.00 0.00 C ATOM 798 CZ TYR A 50 15.577 -12.527 2.066 1.00 0.00 C ATOM 799 OH TYR A 50 16.404 -11.808 2.904 1.00 0.00 O ATOM 800 OXT TYR A 50 14.573 -17.055 1.083 1.00 0.00 O ATOM 0 H TYR A 50 12.192 -16.024 -2.442 1.00 0.00 H new ATOM 0 HA TYR A 50 14.689 -16.011 -1.159 1.00 0.00 H new ATOM 0 HB2 TYR A 50 12.812 -14.215 -1.470 1.00 0.00 H new ATOM 0 HB3 TYR A 50 12.025 -14.932 -0.077 1.00 0.00 H new ATOM 0 HD1 TYR A 50 13.668 -15.345 2.022 1.00 0.00 H new ATOM 0 HD2 TYR A 50 14.320 -12.463 -1.097 1.00 0.00 H new ATOM 0 HE1 TYR A 50 15.155 -14.052 3.527 1.00 0.00 H new ATOM 0 HE2 TYR A 50 15.807 -11.170 0.409 1.00 0.00 H new ATOM 0 HH TYR A 50 16.741 -11.018 2.432 1.00 0.00 H new TER 810 TYR A 50