USER MOD reduce.3.24.130724 H: found=0, std=0, add=366, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 358 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 36 HIS : no HD1:sc= -0.469 K(o=-7.7,f=-9.7) USER MOD Set 1.2: A 66 CYS SG : rot 158:sc= -2.17 USER MOD Set 1.3: A 69 CYS SG : rot -36:sc= -1.71 USER MOD Set 1.4: A 85 CYS SG : rot 51:sc= -3.33 USER MOD Set 2.1: A 49 CYS SG : rot 159:sc= -1.77 USER MOD Set 2.2: A 51 HIS : no HD1:sc= -0.295 K(o=-5.6,f=-7.7!) USER MOD Set 2.3: A 52 CYS SG : rot -46:sc= -0.306 USER MOD Set 2.4: A 74 HIS : no HD1:sc= -3.35! K(o=-5.6!,f=-6.1) USER MOD Set 2.5: A 77 CYS SG : rot 126:sc= 0.137 USER MOD Single : A 37 LYS NZ :NH3+ -144:sc= -0.963 (180deg=-2.9!) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 147:sc= -0.5 (180deg=-1.79!) USER MOD Single : A 45 GLN : amide:sc= -2.87! C(o=-2.9!,f=-3.6!) USER MOD Single : A 47 THR OG1 : rot 162:sc= 0.101 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 53 THR OG1 : rot 180:sc= -0.0697 USER MOD Single : A 65 GLN : amide:sc= -4.76! C(o=-4.8!,f=-4.6!) USER MOD Single : A 67 GLN : amide:sc=-0.00236 X(o=-0.0024,f=-0.0024) USER MOD Single : A 70 SER OG : rot 180:sc= 0 USER MOD Single : A 78 HIS : no HD1:sc= -11.2! C(o=-11!,f=-14!) USER MOD Single : A 82 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 35 0.267 -7.458 -8.045 1.00 0.00 N ATOM 60 CA GLY A 35 0.101 -6.495 -6.972 1.00 0.00 C ATOM 61 C GLY A 35 -0.635 -7.076 -5.781 1.00 0.00 C ATOM 62 O GLY A 35 -0.903 -8.277 -5.732 1.00 0.00 O ATOM 0 HA2 GLY A 35 1.081 -6.140 -6.652 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -0.446 -5.629 -7.346 1.00 0.00 H new ATOM 66 N HIS A 36 -0.961 -6.222 -4.816 1.00 0.00 N ATOM 67 CA HIS A 36 -1.670 -6.658 -3.617 1.00 0.00 C ATOM 68 C HIS A 36 -3.147 -6.895 -3.916 1.00 0.00 C ATOM 69 O HIS A 36 -3.616 -6.642 -5.026 1.00 0.00 O ATOM 70 CB HIS A 36 -1.523 -5.618 -2.506 1.00 0.00 C ATOM 71 CG HIS A 36 -0.118 -5.468 -2.008 1.00 0.00 C ATOM 72 ND1 HIS A 36 0.214 -5.507 -0.670 1.00 0.00 N ATOM 73 CD2 HIS A 36 1.043 -5.280 -2.677 1.00 0.00 C ATOM 74 CE1 HIS A 36 1.519 -5.348 -0.538 1.00 0.00 C ATOM 75 NE2 HIS A 36 2.045 -5.208 -1.741 1.00 0.00 N ATOM 0 H HIS A 36 -0.746 -5.225 -4.840 1.00 0.00 H new ATOM 0 HA HIS A 36 -1.229 -7.598 -3.285 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -1.874 -4.654 -2.873 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -2.168 -5.896 -1.672 1.00 0.00 H new ATOM 0 HD2 HIS A 36 1.160 -5.201 -3.748 1.00 0.00 H new ATOM 0 HE1 HIS A 36 2.063 -5.335 0.395 1.00 0.00 H new ATOM 0 HE2 HIS A 36 3.035 -5.069 -1.942 1.00 0.00 H new ATOM 83 N LYS A 37 -3.876 -7.383 -2.918 1.00 0.00 N ATOM 84 CA LYS A 37 -5.301 -7.655 -3.072 1.00 0.00 C ATOM 85 C LYS A 37 -6.122 -6.387 -2.865 1.00 0.00 C ATOM 86 O LYS A 37 -7.142 -6.401 -2.176 1.00 0.00 O ATOM 87 CB LYS A 37 -5.746 -8.731 -2.080 1.00 0.00 C ATOM 88 CG LYS A 37 -5.422 -10.145 -2.530 1.00 0.00 C ATOM 89 CD LYS A 37 -5.841 -11.171 -1.491 1.00 0.00 C ATOM 90 CE LYS A 37 -7.307 -11.548 -1.640 1.00 0.00 C ATOM 91 NZ LYS A 37 -8.210 -10.457 -1.180 1.00 0.00 N ATOM 0 H LYS A 37 -3.504 -7.598 -1.993 1.00 0.00 H new ATOM 0 HA LYS A 37 -5.469 -8.014 -4.087 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -5.268 -8.546 -1.118 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -6.821 -8.646 -1.923 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -5.928 -10.353 -3.473 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -4.352 -10.232 -2.717 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -5.223 -12.063 -1.589 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -5.667 -10.771 -0.492 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -7.518 -11.778 -2.684 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -7.509 -12.453 -1.067 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -9.048 -10.870 -0.723 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -7.706 -9.853 -0.499 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -8.507 -9.885 -1.996 1.00 0.00 H new ATOM 105 N PHE A 38 -5.672 -5.291 -3.467 1.00 0.00 N ATOM 106 CA PHE A 38 -6.366 -4.014 -3.349 1.00 0.00 C ATOM 107 C PHE A 38 -7.847 -4.166 -3.685 1.00 0.00 C ATOM 108 O PHE A 38 -8.226 -5.001 -4.507 1.00 0.00 O ATOM 109 CB PHE A 38 -5.726 -2.974 -4.272 1.00 0.00 C ATOM 110 CG PHE A 38 -4.345 -2.564 -3.847 1.00 0.00 C ATOM 111 CD1 PHE A 38 -4.158 -1.767 -2.730 1.00 0.00 C ATOM 112 CD2 PHE A 38 -3.234 -2.976 -4.566 1.00 0.00 C ATOM 113 CE1 PHE A 38 -2.888 -1.388 -2.336 1.00 0.00 C ATOM 114 CE2 PHE A 38 -1.962 -2.601 -4.176 1.00 0.00 C ATOM 115 CZ PHE A 38 -1.789 -1.805 -3.061 1.00 0.00 C ATOM 0 H PHE A 38 -4.830 -5.262 -4.042 1.00 0.00 H new ATOM 0 HA PHE A 38 -6.279 -3.676 -2.316 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -5.681 -3.377 -5.284 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -6.364 -2.091 -4.308 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -5.014 -1.438 -2.160 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -3.364 -3.597 -5.440 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -2.756 -0.767 -1.463 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -1.104 -2.930 -4.743 1.00 0.00 H new ATOM 0 HZ PHE A 38 -0.796 -1.509 -2.756 1.00 0.00 H new ATOM 125 N THR A 39 -8.680 -3.353 -3.043 1.00 0.00 N ATOM 126 CA THR A 39 -10.119 -3.398 -3.272 1.00 0.00 C ATOM 127 C THR A 39 -10.764 -2.049 -2.976 1.00 0.00 C ATOM 128 O THR A 39 -10.320 -1.318 -2.091 1.00 0.00 O ATOM 129 CB THR A 39 -10.792 -4.478 -2.404 1.00 0.00 C ATOM 130 OG1 THR A 39 -12.179 -4.585 -2.744 1.00 0.00 O ATOM 131 CG2 THR A 39 -10.651 -4.149 -0.925 1.00 0.00 C ATOM 0 H THR A 39 -8.383 -2.656 -2.361 1.00 0.00 H new ATOM 0 HA THR A 39 -10.265 -3.645 -4.324 1.00 0.00 H new ATOM 0 HB THR A 39 -10.296 -5.429 -2.597 1.00 0.00 H new ATOM 0 HG1 THR A 39 -12.600 -5.275 -2.189 1.00 0.00 H new ATOM 0 HG21 THR A 39 -11.134 -4.926 -0.332 1.00 0.00 H new ATOM 0 HG22 THR A 39 -9.594 -4.097 -0.663 1.00 0.00 H new ATOM 0 HG23 THR A 39 -11.124 -3.189 -0.719 1.00 0.00 H new ATOM 139 N ALA A 40 -11.815 -1.725 -3.722 1.00 0.00 N ATOM 140 CA ALA A 40 -12.524 -0.465 -3.537 1.00 0.00 C ATOM 141 C ALA A 40 -13.287 -0.452 -2.217 1.00 0.00 C ATOM 142 O ALA A 40 -14.060 -1.365 -1.927 1.00 0.00 O ATOM 143 CB ALA A 40 -13.473 -0.218 -4.700 1.00 0.00 C ATOM 0 H ALA A 40 -12.194 -2.318 -4.460 1.00 0.00 H new ATOM 0 HA ALA A 40 -11.786 0.337 -3.507 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -13.996 0.726 -4.549 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -12.906 -0.174 -5.630 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -14.199 -1.029 -4.756 1.00 0.00 H new ATOM 149 N ARG A 41 -13.064 0.588 -1.420 1.00 0.00 N ATOM 150 CA ARG A 41 -13.730 0.717 -0.129 1.00 0.00 C ATOM 151 C ARG A 41 -13.908 2.186 0.246 1.00 0.00 C ATOM 152 O ARG A 41 -13.044 3.017 -0.032 1.00 0.00 O ATOM 153 CB ARG A 41 -12.929 -0.004 0.957 1.00 0.00 C ATOM 154 CG ARG A 41 -13.429 0.270 2.365 1.00 0.00 C ATOM 155 CD ARG A 41 -12.626 -0.501 3.401 1.00 0.00 C ATOM 156 NE ARG A 41 -12.932 -1.929 3.380 1.00 0.00 N ATOM 157 CZ ARG A 41 -13.073 -2.666 4.476 1.00 0.00 C ATOM 158 NH1 ARG A 41 -12.937 -2.114 5.673 1.00 0.00 N ATOM 159 NH2 ARG A 41 -13.352 -3.960 4.375 1.00 0.00 N ATOM 0 H ARG A 41 -12.428 1.353 -1.645 1.00 0.00 H new ATOM 0 HA ARG A 41 -14.715 0.258 -0.209 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -12.964 -1.077 0.770 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -11.884 0.298 0.886 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -13.364 1.338 2.574 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -14.481 -0.006 2.439 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -11.562 -0.356 3.216 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -12.835 -0.100 4.393 1.00 0.00 H new ATOM 0 HE ARG A 41 -13.043 -2.385 2.474 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -12.723 -1.120 5.755 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -13.046 -2.683 6.512 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -13.458 -4.389 3.456 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -13.460 -4.526 5.217 1.00 0.00 H new ATOM 173 N PHE A 42 -15.034 2.497 0.878 1.00 0.00 N ATOM 174 CA PHE A 42 -15.327 3.865 1.290 1.00 0.00 C ATOM 175 C PHE A 42 -14.500 4.254 2.512 1.00 0.00 C ATOM 176 O PHE A 42 -14.518 3.564 3.532 1.00 0.00 O ATOM 177 CB PHE A 42 -16.817 4.020 1.598 1.00 0.00 C ATOM 178 CG PHE A 42 -17.677 4.108 0.369 1.00 0.00 C ATOM 179 CD1 PHE A 42 -17.796 5.300 -0.326 1.00 0.00 C ATOM 180 CD2 PHE A 42 -18.367 2.997 -0.090 1.00 0.00 C ATOM 181 CE1 PHE A 42 -18.587 5.383 -1.456 1.00 0.00 C ATOM 182 CE2 PHE A 42 -19.159 3.074 -1.220 1.00 0.00 C ATOM 183 CZ PHE A 42 -19.269 4.268 -1.904 1.00 0.00 C ATOM 0 H PHE A 42 -15.759 1.820 1.116 1.00 0.00 H new ATOM 0 HA PHE A 42 -15.063 4.530 0.468 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -17.145 3.174 2.202 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -16.964 4.917 2.200 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -17.265 6.175 0.019 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -18.285 2.060 0.441 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -18.672 6.319 -1.989 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -19.691 2.201 -1.568 1.00 0.00 H new ATOM 0 HZ PHE A 42 -19.887 4.330 -2.788 1.00 0.00 H new ATOM 193 N PHE A 43 -13.776 5.363 2.402 1.00 0.00 N ATOM 194 CA PHE A 43 -12.941 5.843 3.497 1.00 0.00 C ATOM 195 C PHE A 43 -13.403 7.218 3.969 1.00 0.00 C ATOM 196 O PHE A 43 -13.194 8.224 3.290 1.00 0.00 O ATOM 197 CB PHE A 43 -11.476 5.907 3.059 1.00 0.00 C ATOM 198 CG PHE A 43 -10.728 4.623 3.281 1.00 0.00 C ATOM 199 CD1 PHE A 43 -10.757 3.993 4.515 1.00 0.00 C ATOM 200 CD2 PHE A 43 -9.995 4.047 2.256 1.00 0.00 C ATOM 201 CE1 PHE A 43 -10.070 2.812 4.723 1.00 0.00 C ATOM 202 CE2 PHE A 43 -9.306 2.866 2.458 1.00 0.00 C ATOM 203 CZ PHE A 43 -9.343 2.248 3.693 1.00 0.00 C ATOM 0 H PHE A 43 -13.751 5.946 1.566 1.00 0.00 H new ATOM 0 HA PHE A 43 -13.034 5.143 4.327 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -11.432 6.166 2.001 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -10.977 6.708 3.604 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -11.323 4.430 5.324 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -9.962 4.526 1.289 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -10.102 2.331 5.689 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -8.739 2.426 1.651 1.00 0.00 H new ATOM 0 HZ PHE A 43 -8.804 1.326 3.853 1.00 0.00 H new ATOM 213 N LYS A 44 -14.032 7.255 5.139 1.00 0.00 N ATOM 214 CA LYS A 44 -14.524 8.505 5.705 1.00 0.00 C ATOM 215 C LYS A 44 -13.379 9.321 6.297 1.00 0.00 C ATOM 216 O LYS A 44 -13.355 10.546 6.182 1.00 0.00 O ATOM 217 CB LYS A 44 -15.574 8.223 6.782 1.00 0.00 C ATOM 218 CG LYS A 44 -16.832 7.561 6.247 1.00 0.00 C ATOM 219 CD LYS A 44 -17.914 8.583 5.943 1.00 0.00 C ATOM 220 CE LYS A 44 -17.712 9.220 4.577 1.00 0.00 C ATOM 221 NZ LYS A 44 -16.999 10.524 4.672 1.00 0.00 N ATOM 0 H LYS A 44 -14.213 6.432 5.714 1.00 0.00 H new ATOM 0 HA LYS A 44 -14.982 9.083 4.903 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -15.134 7.583 7.547 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -15.845 9.161 7.267 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -16.593 7.002 5.342 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -17.204 6.842 6.977 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -18.891 8.102 5.980 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -17.911 9.357 6.710 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -17.144 8.541 3.940 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -18.680 9.370 4.100 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -16.405 10.657 3.829 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -17.693 11.296 4.732 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -16.400 10.531 5.522 1.00 0.00 H new ATOM 235 N GLN A 45 -12.434 8.634 6.929 1.00 0.00 N ATOM 236 CA GLN A 45 -11.286 9.297 7.538 1.00 0.00 C ATOM 237 C GLN A 45 -10.117 9.367 6.562 1.00 0.00 C ATOM 238 O GLN A 45 -9.983 8.545 5.655 1.00 0.00 O ATOM 239 CB GLN A 45 -10.861 8.561 8.810 1.00 0.00 C ATOM 240 CG GLN A 45 -10.283 7.179 8.549 1.00 0.00 C ATOM 241 CD GLN A 45 -11.353 6.145 8.256 1.00 0.00 C ATOM 242 OE1 GLN A 45 -12.465 6.221 8.777 1.00 0.00 O ATOM 243 NE2 GLN A 45 -11.020 5.172 7.416 1.00 0.00 N ATOM 0 H GLN A 45 -12.440 7.619 7.033 1.00 0.00 H new ATOM 0 HA GLN A 45 -11.581 10.314 7.797 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -10.120 9.162 9.337 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -11.723 8.466 9.470 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -9.593 7.231 7.707 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -9.704 6.862 9.416 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -10.086 5.149 7.007 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -11.698 4.448 7.179 1.00 0.00 H new ATOM 252 N PRO A 46 -9.248 10.371 6.750 1.00 0.00 N ATOM 253 CA PRO A 46 -8.074 10.572 5.895 1.00 0.00 C ATOM 254 C PRO A 46 -7.018 9.491 6.098 1.00 0.00 C ATOM 255 O PRO A 46 -6.082 9.661 6.880 1.00 0.00 O ATOM 256 CB PRO A 46 -7.538 11.934 6.344 1.00 0.00 C ATOM 257 CG PRO A 46 -8.014 12.085 7.747 1.00 0.00 C ATOM 258 CD PRO A 46 -9.345 11.388 7.810 1.00 0.00 C ATOM 0 HA PRO A 46 -8.328 10.526 4.836 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -6.450 11.969 6.289 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -7.915 12.736 5.710 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -7.308 11.641 8.449 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -8.111 13.137 8.015 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -9.516 10.935 8.787 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -10.169 12.078 7.630 1.00 0.00 H new ATOM 266 N THR A 47 -7.173 8.379 5.387 1.00 0.00 N ATOM 267 CA THR A 47 -6.233 7.269 5.489 1.00 0.00 C ATOM 268 C THR A 47 -4.806 7.731 5.214 1.00 0.00 C ATOM 269 O THR A 47 -4.582 8.857 4.771 1.00 0.00 O ATOM 270 CB THR A 47 -6.592 6.137 4.509 1.00 0.00 C ATOM 271 OG1 THR A 47 -7.995 5.861 4.571 1.00 0.00 O ATOM 272 CG2 THR A 47 -5.807 4.874 4.830 1.00 0.00 C ATOM 0 H THR A 47 -7.941 8.223 4.734 1.00 0.00 H new ATOM 0 HA THR A 47 -6.300 6.891 6.509 1.00 0.00 H new ATOM 0 HB THR A 47 -6.331 6.462 3.502 1.00 0.00 H new ATOM 0 HG1 THR A 47 -8.267 5.367 3.770 1.00 0.00 H new ATOM 0 HG21 THR A 47 -6.077 4.088 4.125 1.00 0.00 H new ATOM 0 HG22 THR A 47 -4.739 5.080 4.752 1.00 0.00 H new ATOM 0 HG23 THR A 47 -6.041 4.548 5.843 1.00 0.00 H new ATOM 280 N PHE A 48 -3.844 6.853 5.480 1.00 0.00 N ATOM 281 CA PHE A 48 -2.438 7.171 5.261 1.00 0.00 C ATOM 282 C PHE A 48 -1.840 6.277 4.179 1.00 0.00 C ATOM 283 O PHE A 48 -1.759 5.059 4.339 1.00 0.00 O ATOM 284 CB PHE A 48 -1.649 7.013 6.563 1.00 0.00 C ATOM 285 CG PHE A 48 -0.186 7.319 6.418 1.00 0.00 C ATOM 286 CD1 PHE A 48 0.243 8.613 6.168 1.00 0.00 C ATOM 287 CD2 PHE A 48 0.761 6.314 6.533 1.00 0.00 C ATOM 288 CE1 PHE A 48 1.589 8.897 6.034 1.00 0.00 C ATOM 289 CE2 PHE A 48 2.108 6.593 6.400 1.00 0.00 C ATOM 290 CZ PHE A 48 2.523 7.886 6.151 1.00 0.00 C ATOM 0 H PHE A 48 -4.013 5.916 5.847 1.00 0.00 H new ATOM 0 HA PHE A 48 -2.373 8.207 4.928 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -2.076 7.671 7.320 1.00 0.00 H new ATOM 0 HB3 PHE A 48 -1.764 5.992 6.927 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -0.482 9.408 6.077 1.00 0.00 H new ATOM 0 HD2 PHE A 48 0.443 5.301 6.729 1.00 0.00 H new ATOM 0 HE1 PHE A 48 1.910 9.909 5.838 1.00 0.00 H new ATOM 0 HE2 PHE A 48 2.836 5.800 6.491 1.00 0.00 H new ATOM 0 HZ PHE A 48 3.575 8.106 6.048 1.00 0.00 H new ATOM 300 N CYS A 49 -1.423 6.891 3.077 1.00 0.00 N ATOM 301 CA CYS A 49 -0.833 6.152 1.966 1.00 0.00 C ATOM 302 C CYS A 49 0.588 5.708 2.302 1.00 0.00 C ATOM 303 O CYS A 49 1.491 6.533 2.440 1.00 0.00 O ATOM 304 CB CYS A 49 -0.825 7.013 0.702 1.00 0.00 C ATOM 305 SG CYS A 49 -0.245 6.140 -0.788 1.00 0.00 S ATOM 0 H CYS A 49 -1.482 7.898 2.929 1.00 0.00 H new ATOM 0 HA CYS A 49 -1.440 5.264 1.789 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -1.834 7.385 0.522 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -0.190 7.882 0.871 1.00 0.00 H new ATOM 0 HG CYS A 49 -0.672 6.760 -1.848 1.00 0.00 H new ATOM 310 N SER A 50 0.778 4.399 2.432 1.00 0.00 N ATOM 311 CA SER A 50 2.087 3.845 2.755 1.00 0.00 C ATOM 312 C SER A 50 2.987 3.823 1.523 1.00 0.00 C ATOM 313 O SER A 50 3.746 2.877 1.311 1.00 0.00 O ATOM 314 CB SER A 50 1.941 2.430 3.318 1.00 0.00 C ATOM 315 OG SER A 50 1.589 2.462 4.691 1.00 0.00 O ATOM 0 H SER A 50 0.042 3.702 2.319 1.00 0.00 H new ATOM 0 HA SER A 50 2.548 4.483 3.509 1.00 0.00 H new ATOM 0 HB2 SER A 50 1.180 1.888 2.757 1.00 0.00 H new ATOM 0 HB3 SER A 50 2.877 1.886 3.192 1.00 0.00 H new ATOM 0 HG SER A 50 1.500 1.546 5.027 1.00 0.00 H new ATOM 321 N HIS A 51 2.894 4.872 0.712 1.00 0.00 N ATOM 322 CA HIS A 51 3.700 4.975 -0.500 1.00 0.00 C ATOM 323 C HIS A 51 4.303 6.370 -0.635 1.00 0.00 C ATOM 324 O HIS A 51 5.497 6.519 -0.894 1.00 0.00 O ATOM 325 CB HIS A 51 2.852 4.652 -1.730 1.00 0.00 C ATOM 326 CG HIS A 51 3.655 4.475 -2.982 1.00 0.00 C ATOM 327 ND1 HIS A 51 3.857 3.249 -3.580 1.00 0.00 N ATOM 328 CD2 HIS A 51 4.307 5.379 -3.750 1.00 0.00 C ATOM 329 CE1 HIS A 51 4.600 3.406 -4.661 1.00 0.00 C ATOM 330 NE2 HIS A 51 4.886 4.690 -4.787 1.00 0.00 N ATOM 0 H HIS A 51 2.269 5.662 0.872 1.00 0.00 H new ATOM 0 HA HIS A 51 4.513 4.253 -0.429 1.00 0.00 H new ATOM 0 HB2 HIS A 51 2.284 3.741 -1.541 1.00 0.00 H new ATOM 0 HB3 HIS A 51 2.128 5.453 -1.883 1.00 0.00 H new ATOM 0 HD2 HIS A 51 4.362 6.444 -3.579 1.00 0.00 H new ATOM 0 HE1 HIS A 51 4.919 2.619 -5.328 1.00 0.00 H new ATOM 0 HE2 HIS A 51 5.446 5.102 -5.533 1.00 0.00 H new ATOM 338 N CYS A 52 3.469 7.389 -0.458 1.00 0.00 N ATOM 339 CA CYS A 52 3.918 8.772 -0.561 1.00 0.00 C ATOM 340 C CYS A 52 3.684 9.519 0.749 1.00 0.00 C ATOM 341 O CYS A 52 3.535 10.742 0.763 1.00 0.00 O ATOM 342 CB CYS A 52 3.189 9.483 -1.703 1.00 0.00 C ATOM 343 SG CYS A 52 1.373 9.417 -1.582 1.00 0.00 S ATOM 0 H CYS A 52 2.478 7.283 -0.242 1.00 0.00 H new ATOM 0 HA CYS A 52 4.988 8.766 -0.769 1.00 0.00 H new ATOM 0 HB2 CYS A 52 3.503 10.527 -1.726 1.00 0.00 H new ATOM 0 HB3 CYS A 52 3.496 9.037 -2.649 1.00 0.00 H new ATOM 0 HG CYS A 52 1.001 8.203 -1.303 1.00 0.00 H new ATOM 348 N THR A 53 3.654 8.775 1.851 1.00 0.00 N ATOM 349 CA THR A 53 3.438 9.365 3.166 1.00 0.00 C ATOM 350 C THR A 53 2.452 10.526 3.092 1.00 0.00 C ATOM 351 O THR A 53 2.727 11.619 3.588 1.00 0.00 O ATOM 352 CB THR A 53 4.758 9.867 3.780 1.00 0.00 C ATOM 353 OG1 THR A 53 5.391 10.794 2.892 1.00 0.00 O ATOM 354 CG2 THR A 53 5.699 8.705 4.063 1.00 0.00 C ATOM 0 H THR A 53 3.777 7.762 1.858 1.00 0.00 H new ATOM 0 HA THR A 53 3.026 8.581 3.801 1.00 0.00 H new ATOM 0 HB THR A 53 4.528 10.366 4.721 1.00 0.00 H new ATOM 0 HG1 THR A 53 6.229 11.109 3.291 1.00 0.00 H new ATOM 0 HG21 THR A 53 6.625 9.084 4.496 1.00 0.00 H new ATOM 0 HG22 THR A 53 5.226 8.016 4.763 1.00 0.00 H new ATOM 0 HG23 THR A 53 5.921 8.182 3.133 1.00 0.00 H new ATOM 362 N ASP A 54 1.303 10.281 2.472 1.00 0.00 N ATOM 363 CA ASP A 54 0.274 11.306 2.336 1.00 0.00 C ATOM 364 C ASP A 54 -1.063 10.808 2.875 1.00 0.00 C ATOM 365 O ASP A 54 -1.213 9.631 3.203 1.00 0.00 O ATOM 366 CB ASP A 54 0.126 11.718 0.870 1.00 0.00 C ATOM 367 CG ASP A 54 -0.755 12.940 0.699 1.00 0.00 C ATOM 368 OD1 ASP A 54 -0.302 14.051 1.043 1.00 0.00 O ATOM 369 OD2 ASP A 54 -1.897 12.784 0.219 1.00 0.00 O ATOM 0 H ASP A 54 1.060 9.382 2.056 1.00 0.00 H new ATOM 0 HA ASP A 54 0.580 12.174 2.920 1.00 0.00 H new ATOM 0 HB2 ASP A 54 1.112 11.923 0.452 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -0.295 10.888 0.303 1.00 0.00 H new ATOM 374 N PHE A 55 -2.033 11.713 2.964 1.00 0.00 N ATOM 375 CA PHE A 55 -3.358 11.366 3.465 1.00 0.00 C ATOM 376 C PHE A 55 -4.338 11.161 2.314 1.00 0.00 C ATOM 377 O PHE A 55 -4.187 11.749 1.243 1.00 0.00 O ATOM 378 CB PHE A 55 -3.875 12.462 4.401 1.00 0.00 C ATOM 379 CG PHE A 55 -2.975 12.720 5.576 1.00 0.00 C ATOM 380 CD1 PHE A 55 -1.874 13.551 5.453 1.00 0.00 C ATOM 381 CD2 PHE A 55 -3.232 12.130 6.804 1.00 0.00 C ATOM 382 CE1 PHE A 55 -1.045 13.791 6.532 1.00 0.00 C ATOM 383 CE2 PHE A 55 -2.406 12.367 7.887 1.00 0.00 C ATOM 384 CZ PHE A 55 -1.311 13.197 7.751 1.00 0.00 C ATOM 0 H PHE A 55 -1.926 12.691 2.696 1.00 0.00 H new ATOM 0 HA PHE A 55 -3.276 10.432 4.020 1.00 0.00 H new ATOM 0 HB2 PHE A 55 -3.994 13.386 3.835 1.00 0.00 H new ATOM 0 HB3 PHE A 55 -4.863 12.181 4.765 1.00 0.00 H new ATOM 0 HD1 PHE A 55 -1.661 14.017 4.502 1.00 0.00 H new ATOM 0 HD2 PHE A 55 -4.086 11.479 6.916 1.00 0.00 H new ATOM 0 HE1 PHE A 55 -0.190 14.442 6.423 1.00 0.00 H new ATOM 0 HE2 PHE A 55 -2.617 11.903 8.839 1.00 0.00 H new ATOM 0 HZ PHE A 55 -0.664 13.382 8.596 1.00 0.00 H new ATOM 394 N ILE A 56 -5.342 10.321 2.544 1.00 0.00 N ATOM 395 CA ILE A 56 -6.348 10.038 1.527 1.00 0.00 C ATOM 396 C ILE A 56 -7.721 10.541 1.957 1.00 0.00 C ATOM 397 O ILE A 56 -8.461 9.841 2.648 1.00 0.00 O ATOM 398 CB ILE A 56 -6.436 8.530 1.228 1.00 0.00 C ATOM 399 CG1 ILE A 56 -5.080 8.001 0.757 1.00 0.00 C ATOM 400 CG2 ILE A 56 -7.508 8.259 0.182 1.00 0.00 C ATOM 401 CD1 ILE A 56 -4.842 6.549 1.111 1.00 0.00 C ATOM 0 H ILE A 56 -5.480 9.825 3.424 1.00 0.00 H new ATOM 0 HA ILE A 56 -6.039 10.562 0.623 1.00 0.00 H new ATOM 0 HB ILE A 56 -6.710 8.008 2.145 1.00 0.00 H new ATOM 0 HG12 ILE A 56 -5.008 8.120 -0.324 1.00 0.00 H new ATOM 0 HG13 ILE A 56 -4.289 8.608 1.197 1.00 0.00 H new ATOM 0 HG21 ILE A 56 -7.558 7.189 -0.019 1.00 0.00 H new ATOM 0 HG22 ILE A 56 -8.473 8.604 0.552 1.00 0.00 H new ATOM 0 HG23 ILE A 56 -7.261 8.789 -0.738 1.00 0.00 H new ATOM 0 HD11 ILE A 56 -3.862 6.242 0.746 1.00 0.00 H new ATOM 0 HD12 ILE A 56 -4.881 6.427 2.193 1.00 0.00 H new ATOM 0 HD13 ILE A 56 -5.611 5.931 0.648 1.00 0.00 H new ATOM 509 N GLY A 63 -9.139 5.270 -1.458 1.00 0.00 N ATOM 510 CA GLY A 63 -7.952 4.440 -1.373 1.00 0.00 C ATOM 511 C GLY A 63 -8.273 2.960 -1.443 1.00 0.00 C ATOM 512 O GLY A 63 -9.441 2.571 -1.471 1.00 0.00 O ATOM 0 HA2 GLY A 63 -7.272 4.700 -2.184 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -7.430 4.652 -0.440 1.00 0.00 H new ATOM 516 N LEU A 64 -7.235 2.132 -1.472 1.00 0.00 N ATOM 517 CA LEU A 64 -7.411 0.685 -1.541 1.00 0.00 C ATOM 518 C LEU A 64 -6.598 -0.015 -0.457 1.00 0.00 C ATOM 519 O LEU A 64 -5.368 -0.029 -0.503 1.00 0.00 O ATOM 520 CB LEU A 64 -6.998 0.166 -2.919 1.00 0.00 C ATOM 521 CG LEU A 64 -7.624 0.878 -4.120 1.00 0.00 C ATOM 522 CD1 LEU A 64 -6.695 0.813 -5.322 1.00 0.00 C ATOM 523 CD2 LEU A 64 -8.978 0.270 -4.455 1.00 0.00 C ATOM 0 H LEU A 64 -6.262 2.437 -1.449 1.00 0.00 H new ATOM 0 HA LEU A 64 -8.466 0.464 -1.378 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -5.914 0.240 -3.003 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -7.251 -0.893 -2.977 1.00 0.00 H new ATOM 0 HG LEU A 64 -7.774 1.926 -3.859 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -7.157 1.324 -6.167 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -5.749 1.297 -5.078 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -6.512 -0.229 -5.585 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -9.408 0.789 -5.312 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -8.853 -0.786 -4.696 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -9.644 0.371 -3.598 1.00 0.00 H new ATOM 535 N GLN A 65 -7.293 -0.596 0.515 1.00 0.00 N ATOM 536 CA GLN A 65 -6.635 -1.299 1.610 1.00 0.00 C ATOM 537 C GLN A 65 -6.406 -2.764 1.255 1.00 0.00 C ATOM 538 O GLN A 65 -7.308 -3.445 0.766 1.00 0.00 O ATOM 539 CB GLN A 65 -7.471 -1.195 2.887 1.00 0.00 C ATOM 540 CG GLN A 65 -6.705 -1.565 4.147 1.00 0.00 C ATOM 541 CD GLN A 65 -6.116 -0.356 4.847 1.00 0.00 C ATOM 542 OE1 GLN A 65 -6.813 0.626 5.107 1.00 0.00 O ATOM 543 NE2 GLN A 65 -4.827 -0.421 5.158 1.00 0.00 N ATOM 0 H GLN A 65 -8.312 -0.594 0.567 1.00 0.00 H new ATOM 0 HA GLN A 65 -5.666 -0.829 1.780 1.00 0.00 H new ATOM 0 HB2 GLN A 65 -7.844 -0.176 2.985 1.00 0.00 H new ATOM 0 HB3 GLN A 65 -8.341 -1.846 2.796 1.00 0.00 H new ATOM 0 HG2 GLN A 65 -7.372 -2.088 4.833 1.00 0.00 H new ATOM 0 HG3 GLN A 65 -5.904 -2.258 3.890 1.00 0.00 H new ATOM 0 HE21 GLN A 65 -4.287 -1.254 4.924 1.00 0.00 H new ATOM 0 HE22 GLN A 65 -4.376 0.362 5.631 1.00 0.00 H new ATOM 552 N CYS A 66 -5.192 -3.246 1.505 1.00 0.00 N ATOM 553 CA CYS A 66 -4.843 -4.630 1.212 1.00 0.00 C ATOM 554 C CYS A 66 -5.335 -5.561 2.317 1.00 0.00 C ATOM 555 O CYS A 66 -5.102 -5.312 3.499 1.00 0.00 O ATOM 556 CB CYS A 66 -3.329 -4.772 1.046 1.00 0.00 C ATOM 557 SG CYS A 66 -2.768 -6.484 0.775 1.00 0.00 S ATOM 0 H CYS A 66 -4.434 -2.697 1.910 1.00 0.00 H new ATOM 0 HA CYS A 66 -5.332 -4.912 0.279 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -3.007 -4.158 0.205 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -2.838 -4.377 1.935 1.00 0.00 H new ATOM 0 HG CYS A 66 -1.608 -6.473 0.187 1.00 0.00 H new ATOM 562 N GLN A 67 -6.015 -6.632 1.922 1.00 0.00 N ATOM 563 CA GLN A 67 -6.539 -7.599 2.879 1.00 0.00 C ATOM 564 C GLN A 67 -5.470 -8.615 3.267 1.00 0.00 C ATOM 565 O GLN A 67 -5.777 -9.764 3.586 1.00 0.00 O ATOM 566 CB GLN A 67 -7.755 -8.320 2.293 1.00 0.00 C ATOM 567 CG GLN A 67 -8.839 -7.377 1.795 1.00 0.00 C ATOM 568 CD GLN A 67 -9.450 -6.549 2.908 1.00 0.00 C ATOM 569 OE1 GLN A 67 -9.310 -5.326 2.936 1.00 0.00 O ATOM 570 NE2 GLN A 67 -10.132 -7.213 3.833 1.00 0.00 N ATOM 0 H GLN A 67 -6.216 -6.852 0.947 1.00 0.00 H new ATOM 0 HA GLN A 67 -6.842 -7.058 3.775 1.00 0.00 H new ATOM 0 HB2 GLN A 67 -7.429 -8.953 1.468 1.00 0.00 H new ATOM 0 HB3 GLN A 67 -8.178 -8.978 3.052 1.00 0.00 H new ATOM 0 HG2 GLN A 67 -8.418 -6.711 1.042 1.00 0.00 H new ATOM 0 HG3 GLN A 67 -9.622 -7.956 1.306 1.00 0.00 H new ATOM 0 HE21 GLN A 67 -10.223 -8.227 3.770 1.00 0.00 H new ATOM 0 HE22 GLN A 67 -10.566 -6.709 4.607 1.00 0.00 H new ATOM 579 N VAL A 68 -4.213 -8.184 3.239 1.00 0.00 N ATOM 580 CA VAL A 68 -3.098 -9.056 3.589 1.00 0.00 C ATOM 581 C VAL A 68 -2.153 -8.372 4.571 1.00 0.00 C ATOM 582 O VAL A 68 -1.938 -8.857 5.683 1.00 0.00 O ATOM 583 CB VAL A 68 -2.303 -9.480 2.340 1.00 0.00 C ATOM 584 CG1 VAL A 68 -1.216 -10.477 2.711 1.00 0.00 C ATOM 585 CG2 VAL A 68 -3.235 -10.062 1.288 1.00 0.00 C ATOM 0 H VAL A 68 -3.941 -7.236 2.978 1.00 0.00 H new ATOM 0 HA VAL A 68 -3.525 -9.943 4.057 1.00 0.00 H new ATOM 0 HB VAL A 68 -1.823 -8.596 1.919 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -0.665 -10.765 1.816 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -0.532 -10.020 3.427 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -1.671 -11.362 3.157 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -2.657 -10.356 0.412 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -3.745 -10.935 1.696 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -3.972 -9.313 1.001 1.00 0.00 H new ATOM 595 N CYS A 69 -1.591 -7.242 4.154 1.00 0.00 N ATOM 596 CA CYS A 69 -0.669 -6.490 4.996 1.00 0.00 C ATOM 597 C CYS A 69 -1.248 -5.124 5.351 1.00 0.00 C ATOM 598 O CYS A 69 -0.509 -4.172 5.605 1.00 0.00 O ATOM 599 CB CYS A 69 0.677 -6.319 4.288 1.00 0.00 C ATOM 600 SG CYS A 69 0.554 -5.580 2.627 1.00 0.00 S ATOM 0 H CYS A 69 -1.758 -6.827 3.237 1.00 0.00 H new ATOM 0 HA CYS A 69 -0.518 -7.051 5.918 1.00 0.00 H new ATOM 0 HB2 CYS A 69 1.323 -5.695 4.905 1.00 0.00 H new ATOM 0 HB3 CYS A 69 1.159 -7.293 4.206 1.00 0.00 H new ATOM 0 HG CYS A 69 -0.522 -6.012 2.038 1.00 0.00 H new ATOM 605 N SER A 70 -2.574 -5.035 5.367 1.00 0.00 N ATOM 606 CA SER A 70 -3.252 -3.784 5.687 1.00 0.00 C ATOM 607 C SER A 70 -2.550 -2.601 5.027 1.00 0.00 C ATOM 608 O SER A 70 -2.552 -1.489 5.556 1.00 0.00 O ATOM 609 CB SER A 70 -3.304 -3.580 7.202 1.00 0.00 C ATOM 610 OG SER A 70 -4.030 -4.621 7.832 1.00 0.00 O ATOM 0 H SER A 70 -3.200 -5.814 5.162 1.00 0.00 H new ATOM 0 HA SER A 70 -4.269 -3.842 5.300 1.00 0.00 H new ATOM 0 HB2 SER A 70 -2.291 -3.545 7.602 1.00 0.00 H new ATOM 0 HB3 SER A 70 -3.769 -2.620 7.427 1.00 0.00 H new ATOM 0 HG SER A 70 -4.047 -4.468 8.800 1.00 0.00 H new ATOM 616 N PHE A 71 -1.951 -2.849 3.867 1.00 0.00 N ATOM 617 CA PHE A 71 -1.244 -1.805 3.133 1.00 0.00 C ATOM 618 C PHE A 71 -2.194 -1.054 2.205 1.00 0.00 C ATOM 619 O PHE A 71 -2.618 -1.578 1.175 1.00 0.00 O ATOM 620 CB PHE A 71 -0.095 -2.410 2.324 1.00 0.00 C ATOM 621 CG PHE A 71 0.784 -1.383 1.671 1.00 0.00 C ATOM 622 CD1 PHE A 71 0.457 -0.861 0.429 1.00 0.00 C ATOM 623 CD2 PHE A 71 1.938 -0.939 2.297 1.00 0.00 C ATOM 624 CE1 PHE A 71 1.264 0.085 -0.175 1.00 0.00 C ATOM 625 CE2 PHE A 71 2.748 0.007 1.698 1.00 0.00 C ATOM 626 CZ PHE A 71 2.411 0.519 0.460 1.00 0.00 C ATOM 0 H PHE A 71 -1.941 -3.763 3.415 1.00 0.00 H new ATOM 0 HA PHE A 71 -0.837 -1.099 3.857 1.00 0.00 H new ATOM 0 HB2 PHE A 71 0.513 -3.032 2.981 1.00 0.00 H new ATOM 0 HB3 PHE A 71 -0.507 -3.065 1.556 1.00 0.00 H new ATOM 0 HD1 PHE A 71 -0.438 -1.197 -0.072 1.00 0.00 H new ATOM 0 HD2 PHE A 71 2.207 -1.337 3.264 1.00 0.00 H new ATOM 0 HE1 PHE A 71 0.998 0.484 -1.143 1.00 0.00 H new ATOM 0 HE2 PHE A 71 3.644 0.346 2.197 1.00 0.00 H new ATOM 0 HZ PHE A 71 3.043 1.257 -0.010 1.00 0.00 H new ATOM 636 N VAL A 72 -2.525 0.178 2.578 1.00 0.00 N ATOM 637 CA VAL A 72 -3.424 1.003 1.780 1.00 0.00 C ATOM 638 C VAL A 72 -2.668 2.136 1.096 1.00 0.00 C ATOM 639 O VAL A 72 -1.782 2.753 1.688 1.00 0.00 O ATOM 640 CB VAL A 72 -4.552 1.601 2.643 1.00 0.00 C ATOM 641 CG1 VAL A 72 -3.974 2.458 3.758 1.00 0.00 C ATOM 642 CG2 VAL A 72 -5.510 2.408 1.781 1.00 0.00 C ATOM 0 H VAL A 72 -2.184 0.627 3.428 1.00 0.00 H new ATOM 0 HA VAL A 72 -3.862 0.353 1.023 1.00 0.00 H new ATOM 0 HB VAL A 72 -5.110 0.783 3.099 1.00 0.00 H new ATOM 0 HG11 VAL A 72 -4.785 2.872 4.357 1.00 0.00 H new ATOM 0 HG12 VAL A 72 -3.331 1.846 4.391 1.00 0.00 H new ATOM 0 HG13 VAL A 72 -3.390 3.271 3.327 1.00 0.00 H new ATOM 0 HG21 VAL A 72 -6.300 2.823 2.406 1.00 0.00 H new ATOM 0 HG22 VAL A 72 -4.967 3.219 1.296 1.00 0.00 H new ATOM 0 HG23 VAL A 72 -5.950 1.761 1.022 1.00 0.00 H new ATOM 652 N VAL A 73 -3.024 2.406 -0.156 1.00 0.00 N ATOM 653 CA VAL A 73 -2.381 3.467 -0.922 1.00 0.00 C ATOM 654 C VAL A 73 -3.253 3.906 -2.093 1.00 0.00 C ATOM 655 O VAL A 73 -4.021 3.114 -2.640 1.00 0.00 O ATOM 656 CB VAL A 73 -1.008 3.018 -1.459 1.00 0.00 C ATOM 657 CG1 VAL A 73 -0.090 2.622 -0.312 1.00 0.00 C ATOM 658 CG2 VAL A 73 -1.171 1.870 -2.444 1.00 0.00 C ATOM 0 H VAL A 73 -3.754 1.904 -0.661 1.00 0.00 H new ATOM 0 HA VAL A 73 -2.241 4.308 -0.242 1.00 0.00 H new ATOM 0 HB VAL A 73 -0.551 3.856 -1.986 1.00 0.00 H new ATOM 0 HG11 VAL A 73 0.875 2.308 -0.710 1.00 0.00 H new ATOM 0 HG12 VAL A 73 0.052 3.475 0.352 1.00 0.00 H new ATOM 0 HG13 VAL A 73 -0.538 1.799 0.245 1.00 0.00 H new ATOM 0 HG21 VAL A 73 -0.192 1.566 -2.813 1.00 0.00 H new ATOM 0 HG22 VAL A 73 -1.649 1.027 -1.945 1.00 0.00 H new ATOM 0 HG23 VAL A 73 -1.790 2.194 -3.281 1.00 0.00 H new ATOM 668 N HIS A 74 -3.129 5.173 -2.474 1.00 0.00 N ATOM 669 CA HIS A 74 -3.905 5.718 -3.582 1.00 0.00 C ATOM 670 C HIS A 74 -4.012 4.708 -4.720 1.00 0.00 C ATOM 671 O HIS A 74 -3.228 3.762 -4.798 1.00 0.00 O ATOM 672 CB HIS A 74 -3.268 7.012 -4.091 1.00 0.00 C ATOM 673 CG HIS A 74 -3.060 8.039 -3.021 1.00 0.00 C ATOM 674 ND1 HIS A 74 -1.812 8.442 -2.597 1.00 0.00 N ATOM 675 CD2 HIS A 74 -3.952 8.748 -2.289 1.00 0.00 C ATOM 676 CE1 HIS A 74 -1.944 9.353 -1.649 1.00 0.00 C ATOM 677 NE2 HIS A 74 -3.233 9.557 -1.444 1.00 0.00 N ATOM 0 H HIS A 74 -2.498 5.842 -2.032 1.00 0.00 H new ATOM 0 HA HIS A 74 -4.909 5.935 -3.217 1.00 0.00 H new ATOM 0 HB2 HIS A 74 -2.307 6.778 -4.550 1.00 0.00 H new ATOM 0 HB3 HIS A 74 -3.900 7.436 -4.872 1.00 0.00 H new ATOM 0 HD2 HIS A 74 -5.028 8.688 -2.357 1.00 0.00 H new ATOM 0 HE1 HIS A 74 -1.136 9.847 -1.130 1.00 0.00 H new ATOM 0 HE2 HIS A 74 -3.630 10.210 -0.768 1.00 0.00 H new ATOM 685 N ARG A 75 -4.987 4.914 -5.599 1.00 0.00 N ATOM 686 CA ARG A 75 -5.197 4.020 -6.731 1.00 0.00 C ATOM 687 C ARG A 75 -3.986 4.022 -7.658 1.00 0.00 C ATOM 688 O ARG A 75 -3.609 2.987 -8.207 1.00 0.00 O ATOM 689 CB ARG A 75 -6.449 4.433 -7.508 1.00 0.00 C ATOM 690 CG ARG A 75 -7.748 4.021 -6.834 1.00 0.00 C ATOM 691 CD ARG A 75 -8.877 3.878 -7.842 1.00 0.00 C ATOM 692 NE ARG A 75 -9.080 5.101 -8.615 1.00 0.00 N ATOM 693 CZ ARG A 75 -10.233 5.426 -9.188 1.00 0.00 C ATOM 694 NH1 ARG A 75 -11.282 4.623 -9.075 1.00 0.00 N ATOM 695 NH2 ARG A 75 -10.340 6.556 -9.874 1.00 0.00 N ATOM 0 H ARG A 75 -5.644 5.692 -5.549 1.00 0.00 H new ATOM 0 HA ARG A 75 -5.334 3.010 -6.344 1.00 0.00 H new ATOM 0 HB2 ARG A 75 -6.445 5.515 -7.639 1.00 0.00 H new ATOM 0 HB3 ARG A 75 -6.410 3.992 -8.504 1.00 0.00 H new ATOM 0 HG2 ARG A 75 -7.604 3.076 -6.311 1.00 0.00 H new ATOM 0 HG3 ARG A 75 -8.021 4.763 -6.083 1.00 0.00 H new ATOM 0 HD2 ARG A 75 -8.655 3.054 -8.520 1.00 0.00 H new ATOM 0 HD3 ARG A 75 -9.799 3.622 -7.320 1.00 0.00 H new ATOM 0 HE ARG A 75 -8.292 5.741 -8.720 1.00 0.00 H new ATOM 0 HH11 ARG A 75 -11.204 3.754 -8.547 1.00 0.00 H new ATOM 0 HH12 ARG A 75 -12.167 4.875 -9.516 1.00 0.00 H new ATOM 0 HH21 ARG A 75 -9.536 7.177 -9.962 1.00 0.00 H new ATOM 0 HH22 ARG A 75 -11.226 6.804 -10.313 1.00 0.00 H new ATOM 709 N ARG A 76 -3.379 5.193 -7.828 1.00 0.00 N ATOM 710 CA ARG A 76 -2.212 5.330 -8.690 1.00 0.00 C ATOM 711 C ARG A 76 -0.979 4.713 -8.037 1.00 0.00 C ATOM 712 O ARG A 76 -0.212 3.999 -8.685 1.00 0.00 O ATOM 713 CB ARG A 76 -1.952 6.805 -9.001 1.00 0.00 C ATOM 714 CG ARG A 76 -1.737 7.661 -7.764 1.00 0.00 C ATOM 715 CD ARG A 76 -1.284 9.066 -8.129 1.00 0.00 C ATOM 716 NE ARG A 76 0.130 9.108 -8.491 1.00 0.00 N ATOM 717 CZ ARG A 76 0.574 8.971 -9.736 1.00 0.00 C ATOM 718 NH1 ARG A 76 -0.281 8.784 -10.731 1.00 0.00 N ATOM 719 NH2 ARG A 76 1.876 9.021 -9.986 1.00 0.00 N ATOM 0 H ARG A 76 -3.677 6.060 -7.380 1.00 0.00 H new ATOM 0 HA ARG A 76 -2.414 4.799 -9.620 1.00 0.00 H new ATOM 0 HB2 ARG A 76 -1.074 6.883 -9.643 1.00 0.00 H new ATOM 0 HB3 ARG A 76 -2.796 7.203 -9.565 1.00 0.00 H new ATOM 0 HG2 ARG A 76 -2.663 7.714 -7.191 1.00 0.00 H new ATOM 0 HG3 ARG A 76 -0.991 7.193 -7.122 1.00 0.00 H new ATOM 0 HD2 ARG A 76 -1.883 9.435 -8.962 1.00 0.00 H new ATOM 0 HD3 ARG A 76 -1.463 9.735 -7.287 1.00 0.00 H new ATOM 0 HE ARG A 76 0.814 9.250 -7.748 1.00 0.00 H new ATOM 0 HH11 ARG A 76 -1.283 8.745 -10.542 1.00 0.00 H new ATOM 0 HH12 ARG A 76 0.063 8.679 -11.686 1.00 0.00 H new ATOM 0 HH21 ARG A 76 2.537 9.165 -9.222 1.00 0.00 H new ATOM 0 HH22 ARG A 76 2.216 8.916 -10.942 1.00 0.00 H new ATOM 733 N CYS A 77 -0.793 4.992 -6.751 1.00 0.00 N ATOM 734 CA CYS A 77 0.346 4.466 -6.010 1.00 0.00 C ATOM 735 C CYS A 77 0.328 2.940 -5.996 1.00 0.00 C ATOM 736 O CYS A 77 1.375 2.296 -5.912 1.00 0.00 O ATOM 737 CB CYS A 77 0.340 5.000 -4.577 1.00 0.00 C ATOM 738 SG CYS A 77 0.849 6.743 -4.431 1.00 0.00 S ATOM 0 H CYS A 77 -1.418 5.581 -6.200 1.00 0.00 H new ATOM 0 HA CYS A 77 1.256 4.797 -6.510 1.00 0.00 H new ATOM 0 HB2 CYS A 77 -0.663 4.890 -4.164 1.00 0.00 H new ATOM 0 HB3 CYS A 77 1.005 4.386 -3.969 1.00 0.00 H new ATOM 0 HG CYS A 77 -0.062 7.409 -3.785 1.00 0.00 H new ATOM 743 N HIS A 78 -0.869 2.367 -6.078 1.00 0.00 N ATOM 744 CA HIS A 78 -1.024 0.917 -6.076 1.00 0.00 C ATOM 745 C HIS A 78 -0.035 0.263 -7.036 1.00 0.00 C ATOM 746 O HIS A 78 0.942 -0.353 -6.611 1.00 0.00 O ATOM 747 CB HIS A 78 -2.454 0.535 -6.460 1.00 0.00 C ATOM 748 CG HIS A 78 -2.590 -0.880 -6.932 1.00 0.00 C ATOM 749 ND1 HIS A 78 -1.616 -1.836 -6.736 1.00 0.00 N ATOM 750 CD2 HIS A 78 -3.595 -1.499 -7.594 1.00 0.00 C ATOM 751 CE1 HIS A 78 -2.015 -2.981 -7.258 1.00 0.00 C ATOM 752 NE2 HIS A 78 -3.213 -2.805 -7.785 1.00 0.00 N ATOM 0 H HIS A 78 -1.745 2.885 -6.147 1.00 0.00 H new ATOM 0 HA HIS A 78 -0.818 0.556 -5.068 1.00 0.00 H new ATOM 0 HB2 HIS A 78 -3.105 0.686 -5.599 1.00 0.00 H new ATOM 0 HB3 HIS A 78 -2.802 1.206 -7.245 1.00 0.00 H new ATOM 0 HD2 HIS A 78 -4.524 -1.050 -7.913 1.00 0.00 H new ATOM 0 HE1 HIS A 78 -1.456 -3.905 -7.255 1.00 0.00 H new ATOM 0 HE2 HIS A 78 -3.765 -3.522 -8.257 1.00 0.00 H new ATOM 760 N GLU A 79 -0.297 0.401 -8.332 1.00 0.00 N ATOM 761 CA GLU A 79 0.570 -0.178 -9.352 1.00 0.00 C ATOM 762 C GLU A 79 2.032 0.163 -9.081 1.00 0.00 C ATOM 763 O GLU A 79 2.902 -0.708 -9.116 1.00 0.00 O ATOM 764 CB GLU A 79 0.167 0.322 -10.740 1.00 0.00 C ATOM 765 CG GLU A 79 0.296 1.827 -10.906 1.00 0.00 C ATOM 766 CD GLU A 79 -0.300 2.324 -12.209 1.00 0.00 C ATOM 767 OE1 GLU A 79 -1.391 1.844 -12.582 1.00 0.00 O ATOM 768 OE2 GLU A 79 0.324 3.192 -12.854 1.00 0.00 O ATOM 0 H GLU A 79 -1.102 0.908 -8.700 1.00 0.00 H new ATOM 0 HA GLU A 79 0.455 -1.261 -9.317 1.00 0.00 H new ATOM 0 HB2 GLU A 79 0.786 -0.172 -11.489 1.00 0.00 H new ATOM 0 HB3 GLU A 79 -0.865 0.030 -10.937 1.00 0.00 H new ATOM 0 HG2 GLU A 79 -0.199 2.324 -10.072 1.00 0.00 H new ATOM 0 HG3 GLU A 79 1.349 2.104 -10.864 1.00 0.00 H new ATOM 775 N PHE A 80 2.296 1.438 -8.811 1.00 0.00 N ATOM 776 CA PHE A 80 3.652 1.896 -8.535 1.00 0.00 C ATOM 777 C PHE A 80 4.316 1.025 -7.473 1.00 0.00 C ATOM 778 O PHE A 80 5.487 0.666 -7.590 1.00 0.00 O ATOM 779 CB PHE A 80 3.637 3.356 -8.077 1.00 0.00 C ATOM 780 CG PHE A 80 3.518 4.338 -9.207 1.00 0.00 C ATOM 781 CD1 PHE A 80 4.495 4.408 -10.187 1.00 0.00 C ATOM 782 CD2 PHE A 80 2.429 5.191 -9.290 1.00 0.00 C ATOM 783 CE1 PHE A 80 4.389 5.310 -11.229 1.00 0.00 C ATOM 784 CE2 PHE A 80 2.317 6.095 -10.329 1.00 0.00 C ATOM 785 CZ PHE A 80 3.299 6.155 -11.299 1.00 0.00 C ATOM 0 H PHE A 80 1.588 2.172 -8.778 1.00 0.00 H new ATOM 0 HA PHE A 80 4.229 1.817 -9.456 1.00 0.00 H new ATOM 0 HB2 PHE A 80 2.805 3.504 -7.389 1.00 0.00 H new ATOM 0 HB3 PHE A 80 4.551 3.563 -7.521 1.00 0.00 H new ATOM 0 HD1 PHE A 80 5.350 3.750 -10.136 1.00 0.00 H new ATOM 0 HD2 PHE A 80 1.659 5.149 -8.534 1.00 0.00 H new ATOM 0 HE1 PHE A 80 5.157 5.354 -11.987 1.00 0.00 H new ATOM 0 HE2 PHE A 80 1.463 6.754 -10.383 1.00 0.00 H new ATOM 0 HZ PHE A 80 3.214 6.862 -12.111 1.00 0.00 H new ATOM 795 N VAL A 81 3.557 0.688 -6.434 1.00 0.00 N ATOM 796 CA VAL A 81 4.070 -0.141 -5.350 1.00 0.00 C ATOM 797 C VAL A 81 4.963 -1.255 -5.885 1.00 0.00 C ATOM 798 O VAL A 81 4.518 -2.108 -6.653 1.00 0.00 O ATOM 799 CB VAL A 81 2.925 -0.765 -4.531 1.00 0.00 C ATOM 800 CG1 VAL A 81 3.479 -1.640 -3.417 1.00 0.00 C ATOM 801 CG2 VAL A 81 2.020 0.321 -3.967 1.00 0.00 C ATOM 0 H VAL A 81 2.585 0.977 -6.321 1.00 0.00 H new ATOM 0 HA VAL A 81 4.656 0.511 -4.703 1.00 0.00 H new ATOM 0 HB VAL A 81 2.330 -1.395 -5.193 1.00 0.00 H new ATOM 0 HG11 VAL A 81 2.655 -2.072 -2.850 1.00 0.00 H new ATOM 0 HG12 VAL A 81 4.081 -2.440 -3.848 1.00 0.00 H new ATOM 0 HG13 VAL A 81 4.099 -1.036 -2.754 1.00 0.00 H new ATOM 0 HG21 VAL A 81 1.216 -0.138 -3.391 1.00 0.00 H new ATOM 0 HG22 VAL A 81 2.600 0.979 -3.320 1.00 0.00 H new ATOM 0 HG23 VAL A 81 1.594 0.901 -4.786 1.00 0.00 H new ATOM 811 N THR A 82 6.227 -1.242 -5.474 1.00 0.00 N ATOM 812 CA THR A 82 7.184 -2.250 -5.912 1.00 0.00 C ATOM 813 C THR A 82 7.310 -3.371 -4.886 1.00 0.00 C ATOM 814 O THR A 82 7.421 -4.544 -5.243 1.00 0.00 O ATOM 815 CB THR A 82 8.574 -1.636 -6.158 1.00 0.00 C ATOM 816 OG1 THR A 82 9.490 -2.651 -6.585 1.00 0.00 O ATOM 817 CG2 THR A 82 9.102 -0.968 -4.897 1.00 0.00 C ATOM 0 H THR A 82 6.612 -0.544 -4.838 1.00 0.00 H new ATOM 0 HA THR A 82 6.805 -2.659 -6.849 1.00 0.00 H new ATOM 0 HB THR A 82 8.480 -0.881 -6.938 1.00 0.00 H new ATOM 0 HG1 THR A 82 10.371 -2.252 -6.741 1.00 0.00 H new ATOM 0 HG21 THR A 82 10.085 -0.542 -5.096 1.00 0.00 H new ATOM 0 HG22 THR A 82 8.418 -0.176 -4.591 1.00 0.00 H new ATOM 0 HG23 THR A 82 9.181 -1.707 -4.100 1.00 0.00 H new ATOM 825 N PHE A 83 7.293 -3.002 -3.609 1.00 0.00 N ATOM 826 CA PHE A 83 7.406 -3.977 -2.531 1.00 0.00 C ATOM 827 C PHE A 83 6.547 -5.205 -2.815 1.00 0.00 C ATOM 828 O PHE A 83 5.594 -5.142 -3.591 1.00 0.00 O ATOM 829 CB PHE A 83 6.991 -3.347 -1.199 1.00 0.00 C ATOM 830 CG PHE A 83 6.706 -4.355 -0.123 1.00 0.00 C ATOM 831 CD1 PHE A 83 7.742 -4.959 0.571 1.00 0.00 C ATOM 832 CD2 PHE A 83 5.402 -4.698 0.196 1.00 0.00 C ATOM 833 CE1 PHE A 83 7.483 -5.886 1.563 1.00 0.00 C ATOM 834 CE2 PHE A 83 5.137 -5.624 1.187 1.00 0.00 C ATOM 835 CZ PHE A 83 6.179 -6.220 1.870 1.00 0.00 C ATOM 0 H PHE A 83 7.202 -2.035 -3.296 1.00 0.00 H new ATOM 0 HA PHE A 83 8.448 -4.291 -2.468 1.00 0.00 H new ATOM 0 HB2 PHE A 83 7.783 -2.679 -0.860 1.00 0.00 H new ATOM 0 HB3 PHE A 83 6.103 -2.735 -1.357 1.00 0.00 H new ATOM 0 HD1 PHE A 83 8.764 -4.702 0.334 1.00 0.00 H new ATOM 0 HD2 PHE A 83 4.583 -4.236 -0.336 1.00 0.00 H new ATOM 0 HE1 PHE A 83 8.300 -6.349 2.097 1.00 0.00 H new ATOM 0 HE2 PHE A 83 4.116 -5.881 1.427 1.00 0.00 H new ATOM 0 HZ PHE A 83 5.974 -6.946 2.643 1.00 0.00 H new ATOM 845 N GLU A 84 6.892 -6.322 -2.181 1.00 0.00 N ATOM 846 CA GLU A 84 6.153 -7.565 -2.368 1.00 0.00 C ATOM 847 C GLU A 84 5.379 -7.932 -1.105 1.00 0.00 C ATOM 848 O GLU A 84 5.958 -8.069 -0.026 1.00 0.00 O ATOM 849 CB GLU A 84 7.108 -8.701 -2.743 1.00 0.00 C ATOM 850 CG GLU A 84 7.352 -8.822 -4.237 1.00 0.00 C ATOM 851 CD GLU A 84 8.441 -7.888 -4.729 1.00 0.00 C ATOM 852 OE1 GLU A 84 8.319 -6.666 -4.503 1.00 0.00 O ATOM 853 OE2 GLU A 84 9.414 -8.379 -5.338 1.00 0.00 O ATOM 0 H GLU A 84 7.678 -6.391 -1.534 1.00 0.00 H new ATOM 0 HA GLU A 84 5.441 -7.416 -3.180 1.00 0.00 H new ATOM 0 HB2 GLU A 84 8.062 -8.544 -2.239 1.00 0.00 H new ATOM 0 HB3 GLU A 84 6.703 -9.642 -2.372 1.00 0.00 H new ATOM 0 HG2 GLU A 84 7.626 -9.850 -4.474 1.00 0.00 H new ATOM 0 HG3 GLU A 84 6.426 -8.607 -4.771 1.00 0.00 H new ATOM 860 N CYS A 85 4.068 -8.091 -1.247 1.00 0.00 N ATOM 861 CA CYS A 85 3.213 -8.441 -0.119 1.00 0.00 C ATOM 862 C CYS A 85 3.793 -9.619 0.658 1.00 0.00 C ATOM 863 O CYS A 85 4.216 -10.625 0.087 1.00 0.00 O ATOM 864 CB CYS A 85 1.804 -8.783 -0.608 1.00 0.00 C ATOM 865 SG CYS A 85 0.523 -8.678 0.684 1.00 0.00 S ATOM 0 H CYS A 85 3.574 -7.983 -2.133 1.00 0.00 H new ATOM 0 HA CYS A 85 3.161 -7.580 0.547 1.00 0.00 H new ATOM 0 HB2 CYS A 85 1.540 -8.108 -1.422 1.00 0.00 H new ATOM 0 HB3 CYS A 85 1.809 -9.793 -1.019 1.00 0.00 H new ATOM 0 HG CYS A 85 0.615 -7.534 1.295 1.00 0.00 H new ATOM 870 N PRO A 86 3.815 -9.493 1.993 1.00 0.00 N ATOM 871 CA PRO A 86 4.340 -10.537 2.878 1.00 0.00 C ATOM 872 C PRO A 86 3.447 -11.772 2.911 1.00 0.00 C ATOM 873 O PRO A 86 3.930 -12.896 3.051 1.00 0.00 O ATOM 874 CB PRO A 86 4.366 -9.859 4.251 1.00 0.00 C ATOM 875 CG PRO A 86 3.324 -8.798 4.168 1.00 0.00 C ATOM 876 CD PRO A 86 3.328 -8.322 2.742 1.00 0.00 C ATOM 0 HA PRO A 86 5.314 -10.899 2.548 1.00 0.00 H new ATOM 0 HB2 PRO A 86 4.145 -10.569 5.048 1.00 0.00 H new ATOM 0 HB3 PRO A 86 5.347 -9.435 4.465 1.00 0.00 H new ATOM 0 HG2 PRO A 86 2.345 -9.190 4.445 1.00 0.00 H new ATOM 0 HG3 PRO A 86 3.545 -7.980 4.853 1.00 0.00 H new ATOM 0 HD2 PRO A 86 2.332 -8.022 2.416 1.00 0.00 H new ATOM 0 HD3 PRO A 86 3.981 -7.459 2.608 1.00 0.00 H new ATOM 884 N GLY A 87 2.141 -11.557 2.782 1.00 0.00 N ATOM 885 CA GLY A 87 1.202 -12.663 2.800 1.00 0.00 C ATOM 886 C GLY A 87 0.990 -13.266 1.425 1.00 0.00 C ATOM 887 O GLY A 87 1.166 -14.469 1.234 1.00 0.00 O ATOM 0 H GLY A 87 1.717 -10.637 2.665 1.00 0.00 H new ATOM 0 HA2 GLY A 87 1.566 -13.434 3.479 1.00 0.00 H new ATOM 0 HA3 GLY A 87 0.246 -12.318 3.193 1.00 0.00 H new ATOM 891 N ALA A 88 0.611 -12.428 0.465 1.00 0.00 N ATOM 892 CA ALA A 88 0.375 -12.886 -0.899 1.00 0.00 C ATOM 893 C ALA A 88 1.584 -13.642 -1.440 1.00 0.00 C ATOM 894 O ALA A 88 2.605 -13.043 -1.774 1.00 0.00 O ATOM 895 CB ALA A 88 0.041 -11.707 -1.800 1.00 0.00 C ATOM 0 H ALA A 88 0.461 -11.429 0.607 1.00 0.00 H new ATOM 0 HA ALA A 88 -0.473 -13.571 -0.886 1.00 0.00 H new ATOM 0 HB1 ALA A 88 -0.133 -12.063 -2.815 1.00 0.00 H new ATOM 0 HB2 ALA A 88 -0.856 -11.210 -1.431 1.00 0.00 H new ATOM 0 HB3 ALA A 88 0.872 -11.002 -1.800 1.00 0.00 H new