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= -1.8 K(o=-8.4,f=-11) USER MOD Set 1.2: A 66 CYS SG : rot 155:sc= -0.787 USER MOD Set 1.3: A 69 CYS SG : rot -27:sc= -2.34! USER MOD Set 1.4: A 85 CYS SG : rot 53:sc= -3.49 USER MOD Set 2.1: A 49 CYS SG : rot 156:sc= -3.99 USER MOD Set 2.2: A 51 HIS :FLIP no HD1:sc= -1.46 F(o=-12!,f=-8.9) USER MOD Set 2.3: A 52 CYS SG : rot -47:sc= -1.07 USER MOD Set 2.4: A 74 HIS : no HD1:sc= -2.88! C(o=-8.9!,f=-16!) USER MOD Set 2.5: A 77 CYS SG : rot -103:sc= 0.529 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= -0.0926 K(o=-0.093,f=-0.89) USER MOD Single : A 47 THR OG1 : rot 174:sc= 0.579 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 53 THR OG1 : rot -64:sc= 0.609 USER MOD Single : A 65 GLN : amide:sc= -6.34! C(o=-6.3!,f=-21!) USER MOD Single : A 67 GLN : amide:sc= -0.851 K(o=-0.85,f=-1.9!) USER MOD Single : A 70 SER OG : rot 180:sc= 0 USER MOD Single : A 78 HIS :FLIP no HE2:sc= -0.869 F(o=-2.9,f=-0.87) USER MOD Single : A 82 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 35 0.284 -7.079 -8.167 1.00 0.00 N ATOM 60 CA GLY A 35 -0.003 -6.125 -7.112 1.00 0.00 C ATOM 61 C GLY A 35 -0.709 -6.762 -5.931 1.00 0.00 C ATOM 62 O GLY A 35 -0.989 -7.962 -5.939 1.00 0.00 O ATOM 0 HA2 GLY A 35 0.928 -5.671 -6.773 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -0.622 -5.322 -7.511 1.00 0.00 H new ATOM 66 N HIS A 36 -0.996 -5.959 -4.912 1.00 0.00 N ATOM 67 CA HIS A 36 -1.673 -6.452 -3.717 1.00 0.00 C ATOM 68 C HIS A 36 -3.163 -6.649 -3.979 1.00 0.00 C ATOM 69 O HIS A 36 -3.658 -6.350 -5.066 1.00 0.00 O ATOM 70 CB HIS A 36 -1.471 -5.481 -2.554 1.00 0.00 C ATOM 71 CG HIS A 36 -0.065 -5.444 -2.041 1.00 0.00 C ATOM 72 ND1 HIS A 36 0.266 -5.716 -0.730 1.00 0.00 N ATOM 73 CD2 HIS A 36 1.100 -5.166 -2.672 1.00 0.00 C ATOM 74 CE1 HIS A 36 1.574 -5.605 -0.577 1.00 0.00 C ATOM 75 NE2 HIS A 36 2.103 -5.272 -1.740 1.00 0.00 N ATOM 0 H HIS A 36 -0.771 -4.964 -4.889 1.00 0.00 H new ATOM 0 HA HIS A 36 -1.238 -7.416 -3.454 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -1.759 -4.479 -2.874 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -2.139 -5.759 -1.739 1.00 0.00 H new ATOM 0 HD2 HIS A 36 1.219 -4.909 -3.714 1.00 0.00 H new ATOM 0 HE1 HIS A 36 2.118 -5.760 0.343 1.00 0.00 H new ATOM 0 HE2 HIS A 36 3.096 -5.118 -1.917 1.00 0.00 H new ATOM 83 N LYS A 37 -3.873 -7.155 -2.976 1.00 0.00 N ATOM 84 CA LYS A 37 -5.307 -7.392 -3.097 1.00 0.00 C ATOM 85 C LYS A 37 -6.089 -6.092 -2.933 1.00 0.00 C ATOM 86 O LYS A 37 -7.098 -6.048 -2.231 1.00 0.00 O ATOM 87 CB LYS A 37 -5.766 -8.410 -2.051 1.00 0.00 C ATOM 88 CG LYS A 37 -5.546 -9.854 -2.470 1.00 0.00 C ATOM 89 CD LYS A 37 -6.534 -10.788 -1.791 1.00 0.00 C ATOM 90 CE LYS A 37 -6.178 -11.007 -0.328 1.00 0.00 C ATOM 91 NZ LYS A 37 -7.276 -11.689 0.413 1.00 0.00 N ATOM 0 H LYS A 37 -3.479 -7.409 -2.070 1.00 0.00 H new ATOM 0 HA LYS A 37 -5.502 -7.790 -4.093 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -5.233 -8.226 -1.118 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -6.826 -8.257 -1.848 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -5.648 -9.939 -3.552 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -4.529 -10.155 -2.221 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -7.539 -10.372 -1.864 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -6.547 -11.746 -2.311 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -5.269 -11.604 -0.261 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -5.964 -10.047 0.142 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -6.996 -11.820 1.406 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -8.137 -11.107 0.370 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -7.463 -12.616 -0.019 1.00 0.00 H new ATOM 105 N PHE A 38 -5.616 -5.037 -3.588 1.00 0.00 N ATOM 106 CA PHE A 38 -6.271 -3.736 -3.516 1.00 0.00 C ATOM 107 C PHE A 38 -7.741 -3.845 -3.913 1.00 0.00 C ATOM 108 O PHE A 38 -8.094 -4.575 -4.839 1.00 0.00 O ATOM 109 CB PHE A 38 -5.559 -2.731 -4.424 1.00 0.00 C ATOM 110 CG PHE A 38 -4.143 -2.449 -4.011 1.00 0.00 C ATOM 111 CD1 PHE A 38 -3.866 -1.907 -2.766 1.00 0.00 C ATOM 112 CD2 PHE A 38 -3.089 -2.724 -4.867 1.00 0.00 C ATOM 113 CE1 PHE A 38 -2.563 -1.646 -2.382 1.00 0.00 C ATOM 114 CE2 PHE A 38 -1.785 -2.466 -4.489 1.00 0.00 C ATOM 115 CZ PHE A 38 -1.522 -1.925 -3.246 1.00 0.00 C ATOM 0 H PHE A 38 -4.782 -5.057 -4.175 1.00 0.00 H new ATOM 0 HA PHE A 38 -6.216 -3.386 -2.485 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -5.562 -3.111 -5.446 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -6.120 -1.797 -4.429 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -4.677 -1.686 -2.088 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -3.289 -3.145 -5.841 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -2.360 -1.225 -1.408 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -0.972 -2.687 -5.165 1.00 0.00 H new ATOM 0 HZ PHE A 38 -0.504 -1.720 -2.950 1.00 0.00 H new ATOM 125 N THR A 39 -8.595 -3.113 -3.204 1.00 0.00 N ATOM 126 CA THR A 39 -10.026 -3.127 -3.479 1.00 0.00 C ATOM 127 C THR A 39 -10.695 -1.853 -2.977 1.00 0.00 C ATOM 128 O THR A 39 -10.357 -1.342 -1.910 1.00 0.00 O ATOM 129 CB THR A 39 -10.711 -4.344 -2.830 1.00 0.00 C ATOM 130 OG1 THR A 39 -12.114 -4.327 -3.116 1.00 0.00 O ATOM 131 CG2 THR A 39 -10.495 -4.346 -1.324 1.00 0.00 C ATOM 0 H THR A 39 -8.320 -2.503 -2.435 1.00 0.00 H new ATOM 0 HA THR A 39 -10.139 -3.191 -4.561 1.00 0.00 H new ATOM 0 HB THR A 39 -10.267 -5.248 -3.246 1.00 0.00 H new ATOM 0 HG1 THR A 39 -12.542 -5.105 -2.701 1.00 0.00 H new ATOM 0 HG21 THR A 39 -10.988 -5.215 -0.887 1.00 0.00 H new ATOM 0 HG22 THR A 39 -9.427 -4.388 -1.110 1.00 0.00 H new ATOM 0 HG23 THR A 39 -10.915 -3.436 -0.895 1.00 0.00 H new ATOM 139 N ALA A 40 -11.647 -1.345 -3.753 1.00 0.00 N ATOM 140 CA ALA A 40 -12.366 -0.131 -3.385 1.00 0.00 C ATOM 141 C ALA A 40 -13.051 -0.289 -2.031 1.00 0.00 C ATOM 142 O ALA A 40 -13.861 -1.195 -1.837 1.00 0.00 O ATOM 143 CB ALA A 40 -13.386 0.224 -4.457 1.00 0.00 C ATOM 0 H ALA A 40 -11.938 -1.755 -4.640 1.00 0.00 H new ATOM 0 HA ALA A 40 -11.643 0.681 -3.305 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -13.915 1.132 -4.169 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -12.875 0.387 -5.406 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -14.100 -0.593 -4.565 1.00 0.00 H new ATOM 149 N ARG A 41 -12.721 0.599 -1.099 1.00 0.00 N ATOM 150 CA ARG A 41 -13.303 0.557 0.237 1.00 0.00 C ATOM 151 C ARG A 41 -13.704 1.955 0.699 1.00 0.00 C ATOM 152 O ARG A 41 -12.920 2.899 0.608 1.00 0.00 O ATOM 153 CB ARG A 41 -12.313 -0.055 1.229 1.00 0.00 C ATOM 154 CG ARG A 41 -12.408 -1.569 1.329 1.00 0.00 C ATOM 155 CD ARG A 41 -11.860 -2.076 2.653 1.00 0.00 C ATOM 156 NE ARG A 41 -12.383 -3.396 2.993 1.00 0.00 N ATOM 157 CZ ARG A 41 -11.869 -4.167 3.945 1.00 0.00 C ATOM 158 NH1 ARG A 41 -10.825 -3.752 4.648 1.00 0.00 N ATOM 159 NH2 ARG A 41 -12.401 -5.357 4.196 1.00 0.00 N ATOM 0 H ARG A 41 -12.054 1.356 -1.245 1.00 0.00 H new ATOM 0 HA ARG A 41 -14.197 -0.065 0.197 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -11.300 0.218 0.934 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -12.485 0.377 2.215 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -13.448 -1.877 1.223 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -11.855 -2.024 0.507 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -10.772 -2.119 2.602 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -12.114 -1.371 3.444 1.00 0.00 H new ATOM 0 HE ARG A 41 -13.187 -3.745 2.471 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -10.414 -2.838 4.459 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -10.433 -4.347 5.378 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -13.205 -5.680 3.658 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -12.006 -5.948 4.927 1.00 0.00 H new ATOM 173 N PHE A 42 -14.931 2.079 1.195 1.00 0.00 N ATOM 174 CA PHE A 42 -15.437 3.361 1.670 1.00 0.00 C ATOM 175 C PHE A 42 -14.610 3.870 2.848 1.00 0.00 C ATOM 176 O PHE A 42 -14.551 3.233 3.900 1.00 0.00 O ATOM 177 CB PHE A 42 -16.906 3.233 2.081 1.00 0.00 C ATOM 178 CG PHE A 42 -17.864 3.368 0.932 1.00 0.00 C ATOM 179 CD1 PHE A 42 -18.065 2.316 0.054 1.00 0.00 C ATOM 180 CD2 PHE A 42 -18.562 4.548 0.730 1.00 0.00 C ATOM 181 CE1 PHE A 42 -18.947 2.437 -1.004 1.00 0.00 C ATOM 182 CE2 PHE A 42 -19.444 4.674 -0.326 1.00 0.00 C ATOM 183 CZ PHE A 42 -19.636 3.618 -1.195 1.00 0.00 C ATOM 0 H PHE A 42 -15.593 1.307 1.278 1.00 0.00 H new ATOM 0 HA PHE A 42 -15.356 4.080 0.855 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -17.058 2.265 2.559 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -17.134 3.996 2.826 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -17.527 1.391 0.197 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -18.415 5.378 1.405 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -19.097 1.608 -1.680 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -19.983 5.598 -0.472 1.00 0.00 H new ATOM 0 HZ PHE A 42 -20.324 3.716 -2.022 1.00 0.00 H new ATOM 193 N PHE A 43 -13.973 5.021 2.662 1.00 0.00 N ATOM 194 CA PHE A 43 -13.148 5.615 3.707 1.00 0.00 C ATOM 195 C PHE A 43 -13.719 6.958 4.153 1.00 0.00 C ATOM 196 O PHE A 43 -13.700 7.934 3.404 1.00 0.00 O ATOM 197 CB PHE A 43 -11.712 5.799 3.210 1.00 0.00 C ATOM 198 CG PHE A 43 -10.903 4.534 3.235 1.00 0.00 C ATOM 199 CD1 PHE A 43 -10.724 3.833 4.417 1.00 0.00 C ATOM 200 CD2 PHE A 43 -10.321 4.045 2.076 1.00 0.00 C ATOM 201 CE1 PHE A 43 -9.980 2.668 4.443 1.00 0.00 C ATOM 202 CE2 PHE A 43 -9.577 2.881 2.096 1.00 0.00 C ATOM 203 CZ PHE A 43 -9.405 2.192 3.281 1.00 0.00 C ATOM 0 H PHE A 43 -14.012 5.561 1.798 1.00 0.00 H new ATOM 0 HA PHE A 43 -13.146 4.939 4.562 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -11.735 6.186 2.191 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -11.216 6.550 3.825 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -11.171 4.201 5.329 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -10.451 4.580 1.147 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -9.849 2.131 5.371 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -9.130 2.510 1.186 1.00 0.00 H new ATOM 0 HZ PHE A 43 -8.822 1.283 3.299 1.00 0.00 H new ATOM 213 N LYS A 44 -14.228 6.999 5.380 1.00 0.00 N ATOM 214 CA LYS A 44 -14.805 8.220 5.929 1.00 0.00 C ATOM 215 C LYS A 44 -13.712 9.200 6.344 1.00 0.00 C ATOM 216 O LYS A 44 -13.880 10.414 6.232 1.00 0.00 O ATOM 217 CB LYS A 44 -15.695 7.894 7.130 1.00 0.00 C ATOM 218 CG LYS A 44 -16.875 7.001 6.788 1.00 0.00 C ATOM 219 CD LYS A 44 -17.332 6.194 7.992 1.00 0.00 C ATOM 220 CE LYS A 44 -18.315 6.977 8.848 1.00 0.00 C ATOM 221 NZ LYS A 44 -18.812 6.173 9.998 1.00 0.00 N ATOM 0 H LYS A 44 -14.252 6.200 6.013 1.00 0.00 H new ATOM 0 HA LYS A 44 -15.411 8.686 5.152 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -15.092 7.407 7.897 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -16.067 8.824 7.559 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -17.701 7.612 6.424 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -16.598 6.325 5.979 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -17.799 5.268 7.655 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -16.467 5.914 8.593 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -17.833 7.882 9.219 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -19.159 7.294 8.235 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -19.479 6.742 10.557 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -19.294 5.322 9.644 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -18.010 5.892 10.598 1.00 0.00 H new ATOM 235 N GLN A 45 -12.593 8.663 6.821 1.00 0.00 N ATOM 236 CA GLN A 45 -11.473 9.491 7.251 1.00 0.00 C ATOM 237 C GLN A 45 -10.353 9.473 6.216 1.00 0.00 C ATOM 238 O GLN A 45 -10.285 8.595 5.355 1.00 0.00 O ATOM 239 CB GLN A 45 -10.943 9.007 8.602 1.00 0.00 C ATOM 240 CG GLN A 45 -11.591 9.696 9.792 1.00 0.00 C ATOM 241 CD GLN A 45 -11.457 8.897 11.073 1.00 0.00 C ATOM 242 OE1 GLN A 45 -11.565 7.671 11.068 1.00 0.00 O ATOM 243 NE2 GLN A 45 -11.219 9.590 12.181 1.00 0.00 N ATOM 0 H GLN A 45 -12.439 7.660 6.919 1.00 0.00 H new ATOM 0 HA GLN A 45 -11.830 10.516 7.354 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -11.105 7.932 8.683 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -9.866 9.171 8.640 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -11.136 10.677 9.931 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -12.647 9.861 9.580 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -11.137 10.606 12.139 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -11.118 9.106 13.073 1.00 0.00 H new ATOM 252 N PRO A 46 -9.453 10.464 6.299 1.00 0.00 N ATOM 253 CA PRO A 46 -8.319 10.583 5.378 1.00 0.00 C ATOM 254 C PRO A 46 -7.280 9.489 5.593 1.00 0.00 C ATOM 255 O PRO A 46 -6.348 9.648 6.383 1.00 0.00 O ATOM 256 CB PRO A 46 -7.730 11.955 5.716 1.00 0.00 C ATOM 257 CG PRO A 46 -8.131 12.201 7.129 1.00 0.00 C ATOM 258 CD PRO A 46 -9.472 11.544 7.300 1.00 0.00 C ATOM 0 HA PRO A 46 -8.627 10.481 4.337 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -6.646 11.958 5.606 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -8.120 12.728 5.053 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -7.400 11.782 7.821 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -8.191 13.269 7.337 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -9.603 11.154 8.309 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -10.288 12.244 7.121 1.00 0.00 H new ATOM 266 N THR A 47 -7.443 8.375 4.885 1.00 0.00 N ATOM 267 CA THR A 47 -6.520 7.254 4.999 1.00 0.00 C ATOM 268 C THR A 47 -5.099 7.673 4.637 1.00 0.00 C ATOM 269 O THR A 47 -4.894 8.536 3.783 1.00 0.00 O ATOM 270 CB THR A 47 -6.944 6.082 4.093 1.00 0.00 C ATOM 271 OG1 THR A 47 -8.365 5.913 4.144 1.00 0.00 O ATOM 272 CG2 THR A 47 -6.258 4.793 4.520 1.00 0.00 C ATOM 0 H THR A 47 -8.207 8.226 4.226 1.00 0.00 H new ATOM 0 HA THR A 47 -6.546 6.928 6.039 1.00 0.00 H new ATOM 0 HB THR A 47 -6.643 6.313 3.071 1.00 0.00 H new ATOM 0 HG1 THR A 47 -8.638 5.237 3.489 1.00 0.00 H new ATOM 0 HG21 THR A 47 -6.573 3.980 3.866 1.00 0.00 H new ATOM 0 HG22 THR A 47 -5.177 4.916 4.452 1.00 0.00 H new ATOM 0 HG23 THR A 47 -6.532 4.558 5.549 1.00 0.00 H new ATOM 280 N PHE A 48 -4.121 7.056 5.291 1.00 0.00 N ATOM 281 CA PHE A 48 -2.718 7.366 5.038 1.00 0.00 C ATOM 282 C PHE A 48 -2.119 6.389 4.030 1.00 0.00 C ATOM 283 O PHE A 48 -2.348 5.182 4.106 1.00 0.00 O ATOM 284 CB PHE A 48 -1.921 7.322 6.343 1.00 0.00 C ATOM 285 CG PHE A 48 -0.598 8.029 6.261 1.00 0.00 C ATOM 286 CD1 PHE A 48 -0.538 9.414 6.250 1.00 0.00 C ATOM 287 CD2 PHE A 48 0.584 7.310 6.196 1.00 0.00 C ATOM 288 CE1 PHE A 48 0.678 10.067 6.174 1.00 0.00 C ATOM 289 CE2 PHE A 48 1.803 7.958 6.120 1.00 0.00 C ATOM 290 CZ PHE A 48 1.850 9.338 6.110 1.00 0.00 C ATOM 0 H PHE A 48 -4.273 6.339 6.000 1.00 0.00 H new ATOM 0 HA PHE A 48 -2.663 8.371 4.620 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -2.516 7.772 7.138 1.00 0.00 H new ATOM 0 HB3 PHE A 48 -1.752 6.282 6.621 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -1.451 9.989 6.301 1.00 0.00 H new ATOM 0 HD2 PHE A 48 0.553 6.230 6.205 1.00 0.00 H new ATOM 0 HE1 PHE A 48 0.712 11.146 6.165 1.00 0.00 H new ATOM 0 HE2 PHE A 48 2.717 7.386 6.069 1.00 0.00 H new ATOM 0 HZ PHE A 48 2.801 9.847 6.052 1.00 0.00 H new ATOM 300 N CYS A 49 -1.351 6.921 3.085 1.00 0.00 N ATOM 301 CA CYS A 49 -0.719 6.099 2.060 1.00 0.00 C ATOM 302 C CYS A 49 0.664 5.638 2.509 1.00 0.00 C ATOM 303 O CYS A 49 1.555 6.454 2.747 1.00 0.00 O ATOM 304 CB CYS A 49 -0.608 6.878 0.748 1.00 0.00 C ATOM 305 SG CYS A 49 -0.116 5.862 -0.681 1.00 0.00 S ATOM 0 H CYS A 49 -1.151 7.918 3.008 1.00 0.00 H new ATOM 0 HA CYS A 49 -1.342 5.219 1.900 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -1.569 7.346 0.534 1.00 0.00 H new ATOM 0 HB3 CYS A 49 0.117 7.682 0.875 1.00 0.00 H new ATOM 0 HG CYS A 49 -0.533 6.423 -1.777 1.00 0.00 H new ATOM 310 N SER A 50 0.837 4.325 2.623 1.00 0.00 N ATOM 311 CA SER A 50 2.110 3.755 3.047 1.00 0.00 C ATOM 312 C SER A 50 3.063 3.614 1.864 1.00 0.00 C ATOM 313 O SER A 50 3.961 2.772 1.872 1.00 0.00 O ATOM 314 CB SER A 50 1.889 2.391 3.704 1.00 0.00 C ATOM 315 OG SER A 50 0.991 2.490 4.795 1.00 0.00 O ATOM 0 H SER A 50 0.111 3.636 2.427 1.00 0.00 H new ATOM 0 HA SER A 50 2.559 4.432 3.774 1.00 0.00 H new ATOM 0 HB2 SER A 50 1.496 1.689 2.968 1.00 0.00 H new ATOM 0 HB3 SER A 50 2.843 1.991 4.049 1.00 0.00 H new ATOM 0 HG SER A 50 0.865 1.605 5.197 1.00 0.00 H new ATOM 321 N HIS A 51 2.860 4.445 0.846 1.00 0.00 N ATOM 322 CA HIS A 51 3.701 4.415 -0.345 1.00 0.00 C ATOM 323 C HIS A 51 4.357 5.772 -0.582 1.00 0.00 C ATOM 324 O HIS A 51 5.568 5.860 -0.787 1.00 0.00 O ATOM 325 CB HIS A 51 2.875 4.014 -1.568 1.00 0.00 C ATOM 326 CG HIS A 51 3.558 4.295 -2.871 1.00 0.00 C ATOM 327 ND1 HIS A 51 3.612 5.424 -3.617 1.00 0.00 N flip ATOM 328 CD2 HIS A 51 4.295 3.351 -3.553 1.00 0.00 C flip ATOM 329 CE1 HIS A 51 4.374 5.143 -4.724 1.00 0.00 C flip ATOM 330 NE2 HIS A 51 4.774 3.886 -4.662 1.00 0.00 N flip ATOM 0 H HIS A 51 2.120 5.147 0.822 1.00 0.00 H new ATOM 0 HA HIS A 51 4.486 3.675 -0.187 1.00 0.00 H new ATOM 0 HB2 HIS A 51 2.647 2.950 -1.509 1.00 0.00 H new ATOM 0 HB3 HIS A 51 1.924 4.546 -1.544 1.00 0.00 H new ATOM 0 HD2 HIS A 51 4.456 2.333 -3.231 1.00 0.00 H new ATOM 0 HE1 HIS A 51 4.608 5.838 -5.517 1.00 0.00 H new ATOM 0 HE2 HIS A 51 5.354 3.409 -5.353 1.00 0.00 H new ATOM 338 N CYS A 52 3.550 6.827 -0.553 1.00 0.00 N ATOM 339 CA CYS A 52 4.051 8.179 -0.765 1.00 0.00 C ATOM 340 C CYS A 52 3.853 9.035 0.483 1.00 0.00 C ATOM 341 O CYS A 52 3.751 10.260 0.401 1.00 0.00 O ATOM 342 CB CYS A 52 3.343 8.826 -1.958 1.00 0.00 C ATOM 343 SG CYS A 52 1.531 8.908 -1.792 1.00 0.00 S ATOM 0 H CYS A 52 2.546 6.771 -0.385 1.00 0.00 H new ATOM 0 HA CYS A 52 5.119 8.115 -0.975 1.00 0.00 H new ATOM 0 HB2 CYS A 52 3.731 9.836 -2.093 1.00 0.00 H new ATOM 0 HB3 CYS A 52 3.590 8.266 -2.860 1.00 0.00 H new ATOM 0 HG CYS A 52 1.079 7.757 -1.392 1.00 0.00 H new ATOM 348 N THR A 53 3.799 8.381 1.639 1.00 0.00 N ATOM 349 CA THR A 53 3.613 9.081 2.904 1.00 0.00 C ATOM 350 C THR A 53 2.724 10.307 2.729 1.00 0.00 C ATOM 351 O THR A 53 3.110 11.421 3.085 1.00 0.00 O ATOM 352 CB THR A 53 4.960 9.519 3.508 1.00 0.00 C ATOM 353 OG1 THR A 53 4.744 10.186 4.757 1.00 0.00 O ATOM 354 CG2 THR A 53 5.705 10.443 2.556 1.00 0.00 C ATOM 0 H THR A 53 3.881 7.368 1.725 1.00 0.00 H new ATOM 0 HA THR A 53 3.130 8.380 3.584 1.00 0.00 H new ATOM 0 HB THR A 53 5.566 8.628 3.673 1.00 0.00 H new ATOM 0 HG1 THR A 53 4.239 11.012 4.604 1.00 0.00 H new ATOM 0 HG21 THR A 53 6.653 10.739 3.004 1.00 0.00 H new ATOM 0 HG22 THR A 53 5.894 9.922 1.617 1.00 0.00 H new ATOM 0 HG23 THR A 53 5.102 11.330 2.364 1.00 0.00 H new ATOM 362 N ASP A 54 1.534 10.095 2.180 1.00 0.00 N ATOM 363 CA ASP A 54 0.589 11.184 1.959 1.00 0.00 C ATOM 364 C ASP A 54 -0.820 10.774 2.376 1.00 0.00 C ATOM 365 O ASP A 54 -1.123 9.587 2.494 1.00 0.00 O ATOM 366 CB ASP A 54 0.597 11.605 0.488 1.00 0.00 C ATOM 367 CG ASP A 54 1.595 12.711 0.208 1.00 0.00 C ATOM 368 OD1 ASP A 54 1.712 13.630 1.045 1.00 0.00 O ATOM 369 OD2 ASP A 54 2.259 12.658 -0.849 1.00 0.00 O ATOM 0 H ASP A 54 1.200 9.179 1.880 1.00 0.00 H new ATOM 0 HA ASP A 54 0.898 12.030 2.572 1.00 0.00 H new ATOM 0 HB2 ASP A 54 0.833 10.741 -0.133 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -0.401 11.939 0.203 1.00 0.00 H new ATOM 374 N PHE A 55 -1.677 11.765 2.599 1.00 0.00 N ATOM 375 CA PHE A 55 -3.054 11.507 3.005 1.00 0.00 C ATOM 376 C PHE A 55 -3.902 11.078 1.811 1.00 0.00 C ATOM 377 O PHE A 55 -3.583 11.394 0.664 1.00 0.00 O ATOM 378 CB PHE A 55 -3.659 12.755 3.652 1.00 0.00 C ATOM 379 CG PHE A 55 -2.971 13.164 4.924 1.00 0.00 C ATOM 380 CD1 PHE A 55 -1.766 13.845 4.887 1.00 0.00 C ATOM 381 CD2 PHE A 55 -3.531 12.866 6.156 1.00 0.00 C ATOM 382 CE1 PHE A 55 -1.130 14.223 6.055 1.00 0.00 C ATOM 383 CE2 PHE A 55 -2.900 13.241 7.327 1.00 0.00 C ATOM 384 CZ PHE A 55 -1.698 13.920 7.277 1.00 0.00 C ATOM 0 H PHE A 55 -1.443 12.753 2.506 1.00 0.00 H new ATOM 0 HA PHE A 55 -3.046 10.696 3.733 1.00 0.00 H new ATOM 0 HB2 PHE A 55 -3.614 13.581 2.942 1.00 0.00 H new ATOM 0 HB3 PHE A 55 -4.713 12.572 3.861 1.00 0.00 H new ATOM 0 HD1 PHE A 55 -1.317 14.084 3.934 1.00 0.00 H new ATOM 0 HD2 PHE A 55 -4.470 12.335 6.202 1.00 0.00 H new ATOM 0 HE1 PHE A 55 -0.191 14.754 6.012 1.00 0.00 H new ATOM 0 HE2 PHE A 55 -3.347 13.003 8.281 1.00 0.00 H new ATOM 0 HZ PHE A 55 -1.204 14.213 8.191 1.00 0.00 H new ATOM 394 N ILE A 56 -4.983 10.357 2.089 1.00 0.00 N ATOM 395 CA ILE A 56 -5.877 9.885 1.039 1.00 0.00 C ATOM 396 C ILE A 56 -7.242 10.557 1.137 1.00 0.00 C ATOM 397 O ILE A 56 -8.199 9.971 1.643 1.00 0.00 O ATOM 398 CB ILE A 56 -6.063 8.358 1.103 1.00 0.00 C ATOM 399 CG1 ILE A 56 -4.705 7.654 1.074 1.00 0.00 C ATOM 400 CG2 ILE A 56 -6.937 7.882 -0.048 1.00 0.00 C ATOM 401 CD1 ILE A 56 -4.738 6.251 1.637 1.00 0.00 C ATOM 0 H ILE A 56 -5.261 10.087 3.033 1.00 0.00 H new ATOM 0 HA ILE A 56 -5.413 10.147 0.088 1.00 0.00 H new ATOM 0 HB ILE A 56 -6.561 8.107 2.040 1.00 0.00 H new ATOM 0 HG12 ILE A 56 -4.347 7.615 0.045 1.00 0.00 H new ATOM 0 HG13 ILE A 56 -3.986 8.247 1.639 1.00 0.00 H new ATOM 0 HG21 ILE A 56 -7.059 6.800 0.011 1.00 0.00 H new ATOM 0 HG22 ILE A 56 -7.914 8.361 0.015 1.00 0.00 H new ATOM 0 HG23 ILE A 56 -6.465 8.143 -0.995 1.00 0.00 H new ATOM 0 HD11 ILE A 56 -3.741 5.814 1.584 1.00 0.00 H new ATOM 0 HD12 ILE A 56 -5.065 6.284 2.676 1.00 0.00 H new ATOM 0 HD13 ILE A 56 -5.432 5.642 1.057 1.00 0.00 H new ATOM 509 N GLY A 63 -8.430 5.409 -2.030 1.00 0.00 N ATOM 510 CA GLY A 63 -7.348 4.486 -1.740 1.00 0.00 C ATOM 511 C GLY A 63 -7.822 3.050 -1.643 1.00 0.00 C ATOM 512 O GLY A 63 -9.007 2.792 -1.430 1.00 0.00 O ATOM 0 HA2 GLY A 63 -6.590 4.563 -2.519 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -6.872 4.772 -0.802 1.00 0.00 H new ATOM 516 N LEU A 64 -6.895 2.111 -1.800 1.00 0.00 N ATOM 517 CA LEU A 64 -7.224 0.692 -1.730 1.00 0.00 C ATOM 518 C LEU A 64 -6.433 0.003 -0.622 1.00 0.00 C ATOM 519 O LEU A 64 -5.202 0.006 -0.633 1.00 0.00 O ATOM 520 CB LEU A 64 -6.940 0.015 -3.072 1.00 0.00 C ATOM 521 CG LEU A 64 -7.401 0.773 -4.317 1.00 0.00 C ATOM 522 CD1 LEU A 64 -6.731 0.213 -5.562 1.00 0.00 C ATOM 523 CD2 LEU A 64 -8.916 0.709 -4.450 1.00 0.00 C ATOM 0 H LEU A 64 -5.910 2.307 -1.977 1.00 0.00 H new ATOM 0 HA LEU A 64 -8.286 0.602 -1.502 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -5.866 -0.154 -3.151 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -7.417 -0.965 -3.070 1.00 0.00 H new ATOM 0 HG LEU A 64 -7.109 1.818 -4.211 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -7.071 0.765 -6.438 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -5.649 0.312 -5.469 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -6.991 -0.840 -5.673 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -9.226 1.254 -5.342 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -9.230 -0.331 -4.533 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -9.378 1.159 -3.571 1.00 0.00 H new ATOM 535 N GLN A 65 -7.148 -0.587 0.330 1.00 0.00 N ATOM 536 CA GLN A 65 -6.512 -1.281 1.443 1.00 0.00 C ATOM 537 C GLN A 65 -6.281 -2.751 1.108 1.00 0.00 C ATOM 538 O GLN A 65 -7.147 -3.411 0.532 1.00 0.00 O ATOM 539 CB GLN A 65 -7.371 -1.162 2.703 1.00 0.00 C ATOM 540 CG GLN A 65 -6.869 -2.007 3.863 1.00 0.00 C ATOM 541 CD GLN A 65 -5.493 -1.585 4.340 1.00 0.00 C ATOM 542 OE1 GLN A 65 -4.511 -1.684 3.604 1.00 0.00 O ATOM 543 NE2 GLN A 65 -5.415 -1.112 5.579 1.00 0.00 N ATOM 0 H GLN A 65 -8.168 -0.598 0.353 1.00 0.00 H new ATOM 0 HA GLN A 65 -5.545 -0.813 1.625 1.00 0.00 H new ATOM 0 HB2 GLN A 65 -7.404 -0.117 3.013 1.00 0.00 H new ATOM 0 HB3 GLN A 65 -8.393 -1.457 2.465 1.00 0.00 H new ATOM 0 HG2 GLN A 65 -7.574 -1.936 4.691 1.00 0.00 H new ATOM 0 HG3 GLN A 65 -6.839 -3.053 3.559 1.00 0.00 H new ATOM 0 HE21 GLN A 65 -6.255 -1.047 6.154 1.00 0.00 H new ATOM 0 HE22 GLN A 65 -4.515 -0.813 5.955 1.00 0.00 H new ATOM 552 N CYS A 66 -5.108 -3.258 1.472 1.00 0.00 N ATOM 553 CA CYS A 66 -4.762 -4.650 1.210 1.00 0.00 C ATOM 554 C CYS A 66 -5.289 -5.559 2.316 1.00 0.00 C ATOM 555 O CYS A 66 -5.089 -5.291 3.501 1.00 0.00 O ATOM 556 CB CYS A 66 -3.245 -4.805 1.086 1.00 0.00 C ATOM 557 SG CYS A 66 -2.692 -6.521 0.820 1.00 0.00 S ATOM 0 H CYS A 66 -4.381 -2.726 1.949 1.00 0.00 H new ATOM 0 HA CYS A 66 -5.229 -4.944 0.270 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -2.894 -4.189 0.258 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -2.776 -4.420 1.991 1.00 0.00 H new ATOM 0 HG CYS A 66 -1.540 -6.517 0.218 1.00 0.00 H new ATOM 562 N GLN A 67 -5.961 -6.635 1.920 1.00 0.00 N ATOM 563 CA GLN A 67 -6.517 -7.584 2.878 1.00 0.00 C ATOM 564 C GLN A 67 -5.475 -8.620 3.285 1.00 0.00 C ATOM 565 O GLN A 67 -5.813 -9.747 3.648 1.00 0.00 O ATOM 566 CB GLN A 67 -7.743 -8.281 2.286 1.00 0.00 C ATOM 567 CG GLN A 67 -8.793 -7.318 1.756 1.00 0.00 C ATOM 568 CD GLN A 67 -10.189 -7.909 1.775 1.00 0.00 C ATOM 569 OE1 GLN A 67 -10.487 -8.802 2.569 1.00 0.00 O ATOM 570 NE2 GLN A 67 -11.054 -7.412 0.898 1.00 0.00 N ATOM 0 H GLN A 67 -6.134 -6.872 0.943 1.00 0.00 H new ATOM 0 HA GLN A 67 -6.818 -7.030 3.767 1.00 0.00 H new ATOM 0 HB2 GLN A 67 -7.422 -8.937 1.477 1.00 0.00 H new ATOM 0 HB3 GLN A 67 -8.195 -8.914 3.050 1.00 0.00 H new ATOM 0 HG2 GLN A 67 -8.780 -6.407 2.354 1.00 0.00 H new ATOM 0 HG3 GLN A 67 -8.537 -7.033 0.736 1.00 0.00 H new ATOM 0 HE21 GLN A 67 -10.764 -6.672 0.259 1.00 0.00 H new ATOM 0 HE22 GLN A 67 -12.008 -7.770 0.864 1.00 0.00 H new ATOM 579 N VAL A 68 -4.205 -8.232 3.220 1.00 0.00 N ATOM 580 CA VAL A 68 -3.113 -9.128 3.582 1.00 0.00 C ATOM 581 C VAL A 68 -2.156 -8.460 4.564 1.00 0.00 C ATOM 582 O VAL A 68 -1.934 -8.958 5.668 1.00 0.00 O ATOM 583 CB VAL A 68 -2.323 -9.581 2.340 1.00 0.00 C ATOM 584 CG1 VAL A 68 -1.249 -10.586 2.727 1.00 0.00 C ATOM 585 CG2 VAL A 68 -3.262 -10.166 1.296 1.00 0.00 C ATOM 0 H VAL A 68 -3.907 -7.304 2.920 1.00 0.00 H new ATOM 0 HA VAL A 68 -3.564 -10.001 4.055 1.00 0.00 H new ATOM 0 HB VAL A 68 -1.831 -8.710 1.906 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -0.701 -10.894 1.836 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -0.560 -10.127 3.436 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -1.715 -11.458 3.186 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -2.687 -10.481 0.425 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -3.784 -11.026 1.717 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -3.989 -9.411 0.997 1.00 0.00 H new ATOM 595 N CYS A 69 -1.593 -7.328 4.154 1.00 0.00 N ATOM 596 CA CYS A 69 -0.659 -6.590 4.996 1.00 0.00 C ATOM 597 C CYS A 69 -1.228 -5.224 5.370 1.00 0.00 C ATOM 598 O CYS A 69 -0.482 -4.286 5.652 1.00 0.00 O ATOM 599 CB CYS A 69 0.681 -6.418 4.279 1.00 0.00 C ATOM 600 SG CYS A 69 0.536 -5.805 2.569 1.00 0.00 S ATOM 0 H CYS A 69 -1.767 -6.902 3.244 1.00 0.00 H new ATOM 0 HA CYS A 69 -0.502 -7.162 5.910 1.00 0.00 H new ATOM 0 HB2 CYS A 69 1.300 -5.727 4.850 1.00 0.00 H new ATOM 0 HB3 CYS A 69 1.200 -7.376 4.267 1.00 0.00 H new ATOM 0 HG CYS A 69 -0.613 -6.162 2.076 1.00 0.00 H new ATOM 605 N SER A 70 -2.553 -5.121 5.371 1.00 0.00 N ATOM 606 CA SER A 70 -3.222 -3.869 5.707 1.00 0.00 C ATOM 607 C SER A 70 -2.549 -2.690 5.012 1.00 0.00 C ATOM 608 O SER A 70 -2.629 -1.552 5.476 1.00 0.00 O ATOM 609 CB SER A 70 -3.216 -3.654 7.221 1.00 0.00 C ATOM 610 OG SER A 70 -4.333 -4.280 7.830 1.00 0.00 O ATOM 0 H SER A 70 -3.185 -5.889 5.143 1.00 0.00 H new ATOM 0 HA SER A 70 -4.253 -3.932 5.360 1.00 0.00 H new ATOM 0 HB2 SER A 70 -2.295 -4.055 7.645 1.00 0.00 H new ATOM 0 HB3 SER A 70 -3.230 -2.586 7.440 1.00 0.00 H new ATOM 0 HG SER A 70 -4.305 -4.129 8.798 1.00 0.00 H new ATOM 616 N PHE A 71 -1.885 -2.970 3.895 1.00 0.00 N ATOM 617 CA PHE A 71 -1.196 -1.933 3.134 1.00 0.00 C ATOM 618 C PHE A 71 -2.172 -1.181 2.234 1.00 0.00 C ATOM 619 O PHE A 71 -2.544 -1.663 1.164 1.00 0.00 O ATOM 620 CB PHE A 71 -0.077 -2.548 2.292 1.00 0.00 C ATOM 621 CG PHE A 71 0.938 -1.546 1.822 1.00 0.00 C ATOM 622 CD1 PHE A 71 1.881 -1.032 2.697 1.00 0.00 C ATOM 623 CD2 PHE A 71 0.951 -1.119 0.504 1.00 0.00 C ATOM 624 CE1 PHE A 71 2.816 -0.109 2.267 1.00 0.00 C ATOM 625 CE2 PHE A 71 1.883 -0.197 0.068 1.00 0.00 C ATOM 626 CZ PHE A 71 2.818 0.308 0.950 1.00 0.00 C ATOM 0 H PHE A 71 -1.809 -3.906 3.497 1.00 0.00 H new ATOM 0 HA PHE A 71 -0.762 -1.225 3.840 1.00 0.00 H new ATOM 0 HB2 PHE A 71 0.427 -3.317 2.878 1.00 0.00 H new ATOM 0 HB3 PHE A 71 -0.515 -3.043 1.426 1.00 0.00 H new ATOM 0 HD1 PHE A 71 1.886 -1.356 3.727 1.00 0.00 H new ATOM 0 HD2 PHE A 71 0.224 -1.512 -0.191 1.00 0.00 H new ATOM 0 HE1 PHE A 71 3.544 0.286 2.960 1.00 0.00 H new ATOM 0 HE2 PHE A 71 1.880 0.129 -0.962 1.00 0.00 H new ATOM 0 HZ PHE A 71 3.549 1.027 0.611 1.00 0.00 H new ATOM 636 N VAL A 72 -2.581 0.004 2.675 1.00 0.00 N ATOM 637 CA VAL A 72 -3.513 0.824 1.909 1.00 0.00 C ATOM 638 C VAL A 72 -2.804 2.019 1.280 1.00 0.00 C ATOM 639 O VAL A 72 -2.161 2.808 1.972 1.00 0.00 O ATOM 640 CB VAL A 72 -4.668 1.333 2.792 1.00 0.00 C ATOM 641 CG1 VAL A 72 -4.128 2.078 4.003 1.00 0.00 C ATOM 642 CG2 VAL A 72 -5.604 2.220 1.984 1.00 0.00 C ATOM 0 H VAL A 72 -2.282 0.418 3.558 1.00 0.00 H new ATOM 0 HA VAL A 72 -3.920 0.190 1.121 1.00 0.00 H new ATOM 0 HB VAL A 72 -5.235 0.473 3.149 1.00 0.00 H new ATOM 0 HG11 VAL A 72 -4.959 2.430 4.614 1.00 0.00 H new ATOM 0 HG12 VAL A 72 -3.502 1.408 4.593 1.00 0.00 H new ATOM 0 HG13 VAL A 72 -3.535 2.931 3.671 1.00 0.00 H new ATOM 0 HG21 VAL A 72 -6.414 2.571 2.623 1.00 0.00 H new ATOM 0 HG22 VAL A 72 -5.051 3.075 1.597 1.00 0.00 H new ATOM 0 HG23 VAL A 72 -6.018 1.650 1.153 1.00 0.00 H new ATOM 652 N VAL A 73 -2.926 2.145 -0.037 1.00 0.00 N ATOM 653 CA VAL A 73 -2.298 3.245 -0.761 1.00 0.00 C ATOM 654 C VAL A 73 -3.196 3.744 -1.888 1.00 0.00 C ATOM 655 O VAL A 73 -4.015 2.995 -2.422 1.00 0.00 O ATOM 656 CB VAL A 73 -0.938 2.825 -1.350 1.00 0.00 C ATOM 657 CG1 VAL A 73 0.076 2.594 -0.240 1.00 0.00 C ATOM 658 CG2 VAL A 73 -1.092 1.581 -2.211 1.00 0.00 C ATOM 0 H VAL A 73 -3.454 1.500 -0.625 1.00 0.00 H new ATOM 0 HA VAL A 73 -2.141 4.049 -0.042 1.00 0.00 H new ATOM 0 HB VAL A 73 -0.570 3.633 -1.983 1.00 0.00 H new ATOM 0 HG11 VAL A 73 1.031 2.298 -0.675 1.00 0.00 H new ATOM 0 HG12 VAL A 73 0.207 3.514 0.331 1.00 0.00 H new ATOM 0 HG13 VAL A 73 -0.282 1.805 0.421 1.00 0.00 H new ATOM 0 HG21 VAL A 73 -0.122 1.298 -2.619 1.00 0.00 H new ATOM 0 HG22 VAL A 73 -1.482 0.764 -1.604 1.00 0.00 H new ATOM 0 HG23 VAL A 73 -1.783 1.787 -3.028 1.00 0.00 H new ATOM 668 N HIS A 74 -3.035 5.014 -2.246 1.00 0.00 N ATOM 669 CA HIS A 74 -3.830 5.614 -3.312 1.00 0.00 C ATOM 670 C HIS A 74 -4.009 4.638 -4.472 1.00 0.00 C ATOM 671 O HIS A 74 -3.231 3.697 -4.629 1.00 0.00 O ATOM 672 CB HIS A 74 -3.169 6.899 -3.809 1.00 0.00 C ATOM 673 CG HIS A 74 -2.935 7.909 -2.728 1.00 0.00 C ATOM 674 ND1 HIS A 74 -1.676 8.291 -2.314 1.00 0.00 N ATOM 675 CD2 HIS A 74 -3.808 8.619 -1.975 1.00 0.00 C ATOM 676 CE1 HIS A 74 -1.785 9.190 -1.353 1.00 0.00 C ATOM 677 NE2 HIS A 74 -3.068 9.407 -1.128 1.00 0.00 N ATOM 0 H HIS A 74 -2.362 5.647 -1.814 1.00 0.00 H new ATOM 0 HA HIS A 74 -4.813 5.854 -2.907 1.00 0.00 H new ATOM 0 HB2 HIS A 74 -2.216 6.651 -4.275 1.00 0.00 H new ATOM 0 HB3 HIS A 74 -3.795 7.345 -4.582 1.00 0.00 H new ATOM 0 HD2 HIS A 74 -4.886 8.574 -2.030 1.00 0.00 H new ATOM 0 HE1 HIS A 74 -0.964 9.667 -0.838 1.00 0.00 H new ATOM 0 HE2 HIS A 74 -3.448 10.055 -0.437 1.00 0.00 H new ATOM 685 N ARG A 75 -5.038 4.869 -5.280 1.00 0.00 N ATOM 686 CA ARG A 75 -5.320 4.010 -6.423 1.00 0.00 C ATOM 687 C ARG A 75 -4.151 4.011 -7.405 1.00 0.00 C ATOM 688 O ARG A 75 -3.641 2.955 -7.779 1.00 0.00 O ATOM 689 CB ARG A 75 -6.595 4.469 -7.132 1.00 0.00 C ATOM 690 CG ARG A 75 -7.222 3.400 -8.012 1.00 0.00 C ATOM 691 CD ARG A 75 -8.272 3.988 -8.941 1.00 0.00 C ATOM 692 NE ARG A 75 -8.547 3.115 -10.079 1.00 0.00 N ATOM 693 CZ ARG A 75 -9.382 2.084 -10.029 1.00 0.00 C ATOM 694 NH1 ARG A 75 -10.022 1.799 -8.903 1.00 0.00 N ATOM 695 NH2 ARG A 75 -9.580 1.336 -11.107 1.00 0.00 N ATOM 0 H ARG A 75 -5.691 5.644 -5.164 1.00 0.00 H new ATOM 0 HA ARG A 75 -5.463 2.994 -6.055 1.00 0.00 H new ATOM 0 HB2 ARG A 75 -7.323 4.785 -6.384 1.00 0.00 H new ATOM 0 HB3 ARG A 75 -6.366 5.342 -7.743 1.00 0.00 H new ATOM 0 HG2 ARG A 75 -6.446 2.911 -8.601 1.00 0.00 H new ATOM 0 HG3 ARG A 75 -7.677 2.633 -7.386 1.00 0.00 H new ATOM 0 HD2 ARG A 75 -9.193 4.159 -8.384 1.00 0.00 H new ATOM 0 HD3 ARG A 75 -7.933 4.959 -9.303 1.00 0.00 H new ATOM 0 HE ARG A 75 -8.072 3.308 -10.961 1.00 0.00 H new ATOM 0 HH11 ARG A 75 -9.873 2.372 -8.073 1.00 0.00 H new ATOM 0 HH12 ARG A 75 -10.663 1.006 -8.867 1.00 0.00 H new ATOM 0 HH21 ARG A 75 -9.090 1.553 -11.975 1.00 0.00 H new ATOM 0 HH22 ARG A 75 -10.222 0.544 -11.067 1.00 0.00 H new ATOM 709 N ARG A 76 -3.734 5.203 -7.818 1.00 0.00 N ATOM 710 CA ARG A 76 -2.627 5.342 -8.757 1.00 0.00 C ATOM 711 C ARG A 76 -1.360 4.696 -8.204 1.00 0.00 C ATOM 712 O ARG A 76 -0.549 4.153 -8.954 1.00 0.00 O ATOM 713 CB ARG A 76 -2.369 6.819 -9.059 1.00 0.00 C ATOM 714 CG ARG A 76 -1.905 7.616 -7.851 1.00 0.00 C ATOM 715 CD ARG A 76 -1.884 9.108 -8.142 1.00 0.00 C ATOM 716 NE ARG A 76 -0.649 9.520 -8.803 1.00 0.00 N ATOM 717 CZ ARG A 76 -0.068 10.699 -8.607 1.00 0.00 C ATOM 718 NH1 ARG A 76 -0.608 11.577 -7.774 1.00 0.00 N ATOM 719 NH2 ARG A 76 1.056 11.000 -9.245 1.00 0.00 N ATOM 0 H ARG A 76 -4.146 6.086 -7.517 1.00 0.00 H new ATOM 0 HA ARG A 76 -2.901 4.832 -9.680 1.00 0.00 H new ATOM 0 HB2 ARG A 76 -1.617 6.894 -9.844 1.00 0.00 H new ATOM 0 HB3 ARG A 76 -3.283 7.266 -9.449 1.00 0.00 H new ATOM 0 HG2 ARG A 76 -2.566 7.418 -7.007 1.00 0.00 H new ATOM 0 HG3 ARG A 76 -0.908 7.287 -7.558 1.00 0.00 H new ATOM 0 HD2 ARG A 76 -2.736 9.366 -8.772 1.00 0.00 H new ATOM 0 HD3 ARG A 76 -1.998 9.661 -7.209 1.00 0.00 H new ATOM 0 HE ARG A 76 -0.208 8.867 -9.451 1.00 0.00 H new ATOM 0 HH11 ARG A 76 -1.472 11.348 -7.282 1.00 0.00 H new ATOM 0 HH12 ARG A 76 -0.160 12.481 -7.625 1.00 0.00 H new ATOM 0 HH21 ARG A 76 1.475 10.326 -9.886 1.00 0.00 H new ATOM 0 HH22 ARG A 76 1.501 11.905 -9.094 1.00 0.00 H new ATOM 733 N CYS A 77 -1.197 4.758 -6.887 1.00 0.00 N ATOM 734 CA CYS A 77 -0.030 4.181 -6.232 1.00 0.00 C ATOM 735 C CYS A 77 -0.064 2.657 -6.304 1.00 0.00 C ATOM 736 O CYS A 77 0.972 2.008 -6.456 1.00 0.00 O ATOM 737 CB CYS A 77 0.038 4.632 -4.772 1.00 0.00 C ATOM 738 SG CYS A 77 0.586 6.355 -4.551 1.00 0.00 S ATOM 0 H CYS A 77 -1.860 5.203 -6.252 1.00 0.00 H new ATOM 0 HA CYS A 77 0.859 4.533 -6.755 1.00 0.00 H new ATOM 0 HB2 CYS A 77 -0.947 4.515 -4.320 1.00 0.00 H new ATOM 0 HB3 CYS A 77 0.717 3.974 -4.231 1.00 0.00 H new ATOM 0 HG CYS A 77 1.824 6.369 -4.156 1.00 0.00 H new ATOM 743 N HIS A 78 -1.262 2.092 -6.193 1.00 0.00 N ATOM 744 CA HIS A 78 -1.432 0.644 -6.246 1.00 0.00 C ATOM 745 C HIS A 78 -0.457 0.018 -7.239 1.00 0.00 C ATOM 746 O HIS A 78 0.026 -1.094 -7.031 1.00 0.00 O ATOM 747 CB HIS A 78 -2.869 0.292 -6.633 1.00 0.00 C ATOM 748 CG HIS A 78 -3.028 -0.073 -8.077 1.00 0.00 C ATOM 749 ND1 HIS A 78 -2.874 0.668 -9.199 1.00 0.00 N flip ATOM 750 CD2 HIS A 78 -3.388 -1.335 -8.499 1.00 0.00 C flip ATOM 751 CE1 HIS A 78 -3.141 -0.152 -10.268 1.00 0.00 C flip ATOM 752 NE2 HIS A 78 -3.448 -1.356 -9.819 1.00 0.00 N flip ATOM 0 H HIS A 78 -2.129 2.614 -6.066 1.00 0.00 H new ATOM 0 HA HIS A 78 -1.222 0.242 -5.255 1.00 0.00 H new ATOM 0 HB2 HIS A 78 -3.209 -0.540 -6.017 1.00 0.00 H new ATOM 0 HB3 HIS A 78 -3.515 1.140 -6.408 1.00 0.00 H new ATOM 0 HD1 HIS A 78 -2.609 1.652 -9.243 1.00 0.00 H new ATOM 0 HD2 HIS A 78 -3.590 -2.176 -7.852 1.00 0.00 H new ATOM 0 HE1 HIS A 78 -3.106 0.140 -11.307 1.00 0.00 H new ATOM 760 N GLU A 79 -0.174 0.741 -8.318 1.00 0.00 N ATOM 761 CA GLU A 79 0.742 0.255 -9.343 1.00 0.00 C ATOM 762 C GLU A 79 2.182 0.637 -9.012 1.00 0.00 C ATOM 763 O GLU A 79 3.106 -0.153 -9.207 1.00 0.00 O ATOM 764 CB GLU A 79 0.356 0.819 -10.713 1.00 0.00 C ATOM 765 CG GLU A 79 0.076 2.312 -10.699 1.00 0.00 C ATOM 766 CD GLU A 79 0.178 2.937 -12.077 1.00 0.00 C ATOM 767 OE1 GLU A 79 1.296 2.971 -12.632 1.00 0.00 O ATOM 768 OE2 GLU A 79 -0.861 3.392 -12.600 1.00 0.00 O ATOM 0 H GLU A 79 -0.565 1.664 -8.505 1.00 0.00 H new ATOM 0 HA GLU A 79 0.670 -0.832 -9.372 1.00 0.00 H new ATOM 0 HB2 GLU A 79 1.160 0.615 -11.420 1.00 0.00 H new ATOM 0 HB3 GLU A 79 -0.528 0.295 -11.076 1.00 0.00 H new ATOM 0 HG2 GLU A 79 -0.922 2.487 -10.298 1.00 0.00 H new ATOM 0 HG3 GLU A 79 0.780 2.804 -10.028 1.00 0.00 H new ATOM 775 N PHE A 80 2.364 1.854 -8.510 1.00 0.00 N ATOM 776 CA PHE A 80 3.691 2.342 -8.153 1.00 0.00 C ATOM 777 C PHE A 80 4.313 1.478 -7.060 1.00 0.00 C ATOM 778 O PHE A 80 5.529 1.292 -7.015 1.00 0.00 O ATOM 779 CB PHE A 80 3.614 3.797 -7.686 1.00 0.00 C ATOM 780 CG PHE A 80 3.555 4.787 -8.815 1.00 0.00 C ATOM 781 CD1 PHE A 80 4.610 4.906 -9.705 1.00 0.00 C ATOM 782 CD2 PHE A 80 2.444 5.597 -8.985 1.00 0.00 C ATOM 783 CE1 PHE A 80 4.558 5.815 -10.745 1.00 0.00 C ATOM 784 CE2 PHE A 80 2.387 6.508 -10.024 1.00 0.00 C ATOM 785 CZ PHE A 80 3.446 6.618 -10.904 1.00 0.00 C ATOM 0 H PHE A 80 1.610 2.520 -8.341 1.00 0.00 H new ATOM 0 HA PHE A 80 4.322 2.285 -9.040 1.00 0.00 H new ATOM 0 HB2 PHE A 80 2.733 3.922 -7.057 1.00 0.00 H new ATOM 0 HB3 PHE A 80 4.482 4.017 -7.065 1.00 0.00 H new ATOM 0 HD1 PHE A 80 5.483 4.281 -9.585 1.00 0.00 H new ATOM 0 HD2 PHE A 80 1.614 5.516 -8.299 1.00 0.00 H new ATOM 0 HE1 PHE A 80 5.387 5.897 -11.433 1.00 0.00 H new ATOM 0 HE2 PHE A 80 1.515 7.133 -10.147 1.00 0.00 H new ATOM 0 HZ PHE A 80 3.404 7.330 -11.715 1.00 0.00 H new ATOM 795 N VAL A 81 3.468 0.952 -6.178 1.00 0.00 N ATOM 796 CA VAL A 81 3.933 0.107 -5.084 1.00 0.00 C ATOM 797 C VAL A 81 4.990 -0.881 -5.565 1.00 0.00 C ATOM 798 O VAL A 81 4.736 -1.700 -6.448 1.00 0.00 O ATOM 799 CB VAL A 81 2.770 -0.674 -4.445 1.00 0.00 C ATOM 800 CG1 VAL A 81 3.275 -1.552 -3.310 1.00 0.00 C ATOM 801 CG2 VAL A 81 1.695 0.283 -3.951 1.00 0.00 C ATOM 0 H VAL A 81 2.458 1.096 -6.200 1.00 0.00 H new ATOM 0 HA VAL A 81 4.371 0.769 -4.336 1.00 0.00 H new ATOM 0 HB VAL A 81 2.329 -1.321 -5.204 1.00 0.00 H new ATOM 0 HG11 VAL A 81 2.439 -2.096 -2.871 1.00 0.00 H new ATOM 0 HG12 VAL A 81 4.006 -2.262 -3.697 1.00 0.00 H new ATOM 0 HG13 VAL A 81 3.742 -0.928 -2.548 1.00 0.00 H new ATOM 0 HG21 VAL A 81 0.880 -0.285 -3.502 1.00 0.00 H new ATOM 0 HG22 VAL A 81 2.121 0.956 -3.207 1.00 0.00 H new ATOM 0 HG23 VAL A 81 1.313 0.865 -4.790 1.00 0.00 H new ATOM 811 N THR A 82 6.180 -0.799 -4.976 1.00 0.00 N ATOM 812 CA THR A 82 7.277 -1.685 -5.344 1.00 0.00 C ATOM 813 C THR A 82 7.419 -2.828 -4.345 1.00 0.00 C ATOM 814 O THR A 82 7.876 -3.917 -4.693 1.00 0.00 O ATOM 815 CB THR A 82 8.612 -0.921 -5.426 1.00 0.00 C ATOM 816 OG1 THR A 82 9.679 -1.831 -5.718 1.00 0.00 O ATOM 817 CG2 THR A 82 8.901 -0.194 -4.122 1.00 0.00 C ATOM 0 H THR A 82 6.408 -0.128 -4.242 1.00 0.00 H new ATOM 0 HA THR A 82 7.039 -2.092 -6.327 1.00 0.00 H new ATOM 0 HB THR A 82 8.535 -0.183 -6.225 1.00 0.00 H new ATOM 0 HG1 THR A 82 10.524 -1.338 -5.770 1.00 0.00 H new ATOM 0 HG21 THR A 82 9.849 0.338 -4.204 1.00 0.00 H new ATOM 0 HG22 THR A 82 8.102 0.518 -3.918 1.00 0.00 H new ATOM 0 HG23 THR A 82 8.960 -0.916 -3.308 1.00 0.00 H new ATOM 825 N PHE A 83 7.024 -2.573 -3.102 1.00 0.00 N ATOM 826 CA PHE A 83 7.108 -3.582 -2.052 1.00 0.00 C ATOM 827 C PHE A 83 6.186 -4.759 -2.354 1.00 0.00 C ATOM 828 O PHE A 83 5.035 -4.574 -2.748 1.00 0.00 O ATOM 829 CB PHE A 83 6.745 -2.969 -0.697 1.00 0.00 C ATOM 830 CG PHE A 83 6.434 -3.991 0.359 1.00 0.00 C ATOM 831 CD1 PHE A 83 7.349 -4.983 0.672 1.00 0.00 C ATOM 832 CD2 PHE A 83 5.226 -3.960 1.037 1.00 0.00 C ATOM 833 CE1 PHE A 83 7.066 -5.925 1.644 1.00 0.00 C ATOM 834 CE2 PHE A 83 4.938 -4.899 2.009 1.00 0.00 C ATOM 835 CZ PHE A 83 5.858 -5.883 2.312 1.00 0.00 C ATOM 0 H PHE A 83 6.643 -1.677 -2.797 1.00 0.00 H new ATOM 0 HA PHE A 83 8.134 -3.948 -2.015 1.00 0.00 H new ATOM 0 HB2 PHE A 83 7.572 -2.346 -0.356 1.00 0.00 H new ATOM 0 HB3 PHE A 83 5.883 -2.314 -0.823 1.00 0.00 H new ATOM 0 HD1 PHE A 83 8.294 -5.021 0.151 1.00 0.00 H new ATOM 0 HD2 PHE A 83 4.502 -3.194 0.803 1.00 0.00 H new ATOM 0 HE1 PHE A 83 7.788 -6.692 1.880 1.00 0.00 H new ATOM 0 HE2 PHE A 83 3.994 -4.863 2.532 1.00 0.00 H new ATOM 0 HZ PHE A 83 5.633 -6.619 3.070 1.00 0.00 H new ATOM 845 N GLU A 84 6.702 -5.970 -2.166 1.00 0.00 N ATOM 846 CA GLU A 84 5.926 -7.178 -2.420 1.00 0.00 C ATOM 847 C GLU A 84 5.135 -7.587 -1.181 1.00 0.00 C ATOM 848 O GLU A 84 5.639 -7.523 -0.059 1.00 0.00 O ATOM 849 CB GLU A 84 6.846 -8.322 -2.851 1.00 0.00 C ATOM 850 CG GLU A 84 7.374 -8.177 -4.269 1.00 0.00 C ATOM 851 CD GLU A 84 6.287 -8.332 -5.315 1.00 0.00 C ATOM 852 OE1 GLU A 84 5.500 -7.380 -5.500 1.00 0.00 O ATOM 853 OE2 GLU A 84 6.223 -9.407 -5.948 1.00 0.00 O ATOM 0 H GLU A 84 7.653 -6.140 -1.839 1.00 0.00 H new ATOM 0 HA GLU A 84 5.223 -6.964 -3.225 1.00 0.00 H new ATOM 0 HB2 GLU A 84 7.689 -8.378 -2.162 1.00 0.00 H new ATOM 0 HB3 GLU A 84 6.304 -9.264 -2.769 1.00 0.00 H new ATOM 0 HG2 GLU A 84 7.843 -7.199 -4.380 1.00 0.00 H new ATOM 0 HG3 GLU A 84 8.149 -8.924 -4.442 1.00 0.00 H new ATOM 860 N CYS A 85 3.892 -8.007 -1.391 1.00 0.00 N ATOM 861 CA CYS A 85 3.029 -8.426 -0.293 1.00 0.00 C ATOM 862 C CYS A 85 3.652 -9.589 0.475 1.00 0.00 C ATOM 863 O CYS A 85 4.108 -10.575 -0.104 1.00 0.00 O ATOM 864 CB CYS A 85 1.653 -8.830 -0.824 1.00 0.00 C ATOM 865 SG CYS A 85 0.368 -8.959 0.462 1.00 0.00 S ATOM 0 H CYS A 85 3.459 -8.066 -2.313 1.00 0.00 H new ATOM 0 HA CYS A 85 2.915 -7.583 0.389 1.00 0.00 H new ATOM 0 HB2 CYS A 85 1.334 -8.101 -1.569 1.00 0.00 H new ATOM 0 HB3 CYS A 85 1.739 -9.790 -1.334 1.00 0.00 H new ATOM 0 HG CYS A 85 0.337 -7.860 1.156 1.00 0.00 H new ATOM 870 N PRO A 86 3.673 -9.472 1.811 1.00 0.00 N ATOM 871 CA PRO A 86 4.236 -10.503 2.687 1.00 0.00 C ATOM 872 C PRO A 86 3.386 -11.769 2.713 1.00 0.00 C ATOM 873 O PRO A 86 3.894 -12.873 2.523 1.00 0.00 O ATOM 874 CB PRO A 86 4.241 -9.834 4.064 1.00 0.00 C ATOM 875 CG PRO A 86 3.162 -8.810 3.992 1.00 0.00 C ATOM 876 CD PRO A 86 3.147 -8.324 2.569 1.00 0.00 C ATOM 0 HA PRO A 86 5.221 -10.829 2.352 1.00 0.00 H new ATOM 0 HB2 PRO A 86 4.048 -10.557 4.856 1.00 0.00 H new ATOM 0 HB3 PRO A 86 5.207 -9.377 4.278 1.00 0.00 H new ATOM 0 HG2 PRO A 86 2.198 -9.238 4.268 1.00 0.00 H new ATOM 0 HG3 PRO A 86 3.356 -7.989 4.683 1.00 0.00 H new ATOM 0 HD2 PRO A 86 2.141 -8.056 2.246 1.00 0.00 H new ATOM 0 HD3 PRO A 86 3.769 -7.438 2.440 1.00 0.00 H new ATOM 884 N GLY A 87 2.088 -11.600 2.950 1.00 0.00 N ATOM 885 CA GLY A 87 1.189 -12.738 2.996 1.00 0.00 C ATOM 886 C GLY A 87 1.033 -13.410 1.646 1.00 0.00 C ATOM 887 O GLY A 87 1.239 -14.616 1.517 1.00 0.00 O ATOM 0 H GLY A 87 1.644 -10.696 3.111 1.00 0.00 H new ATOM 0 HA2 GLY A 87 1.563 -13.464 3.718 1.00 0.00 H new ATOM 0 HA3 GLY A 87 0.212 -12.411 3.350 1.00 0.00 H new ATOM 891 N ALA A 88 0.667 -12.627 0.636 1.00 0.00 N ATOM 892 CA ALA A 88 0.485 -13.152 -0.711 1.00 0.00 C ATOM 893 C ALA A 88 1.815 -13.587 -1.316 1.00 0.00 C ATOM 894 O ALA A 88 2.757 -12.799 -1.401 1.00 0.00 O ATOM 895 CB ALA A 88 -0.185 -12.113 -1.597 1.00 0.00 C ATOM 0 H ALA A 88 0.491 -11.626 0.726 1.00 0.00 H new ATOM 0 HA ALA A 88 -0.159 -14.029 -0.647 1.00 0.00 H new ATOM 0 HB1 ALA A 88 -0.314 -12.519 -2.600 1.00 0.00 H new ATOM 0 HB2 ALA A 88 -1.159 -11.854 -1.182 1.00 0.00 H new ATOM 0 HB3 ALA A 88 0.438 -11.220 -1.645 1.00 0.00 H new