USER MOD reduce.3.24.130724 H: found=0, std=0, add=366, rem=0, adj=13 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= -4.42! C(o=-8!,f=-10!) USER MOD Set 1.2: A 66 CYS SG : rot 158:sc= -1.75 USER MOD Set 1.3: A 69 CYS SG : rot -27:sc= -0.485! USER MOD Set 1.4: A 85 CYS SG : rot 58:sc= -1.37 USER MOD Set 2.1: A 49 CYS SG : rot 162:sc= -2.02 USER MOD Set 2.2: A 52 CYS SG : rot -52:sc= -2 USER MOD Set 2.3: A 74 HIS : no HD1:sc= -7.16! C(o=-11!,f=-16!) USER MOD Set 2.4: A 77 CYS SG : rot 132:sc= 0.241 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+ -174:sc= 0 (180deg=-0.0412) USER MOD Single : A 45 GLN : amide:sc= -3.3! C(o=-3.3!,f=-3.1!) USER MOD Single : A 47 THR OG1 : rot 174:sc= 0.211 USER MOD Single : A 50 SER OG : rot -56:sc= 0.0109 USER MOD Single : A 51 HIS : no HD1:sc= -1.65! K(o=-1.7!,f=-0.54) USER MOD Single : A 53 THR OG1 : rot 180:sc= -0.145 USER MOD Single : A 65 GLN : amide:sc= -0.0971 X(o=-0.097,f=0) USER MOD Single : A 67 GLN : amide:sc= -1.07 K(o=-1.1,f=-4!) USER MOD Single : A 70 SER OG : rot 180:sc= 0 USER MOD Single : A 78 HIS : no HD1:sc= -13.6! C(o=-14!,f=-17!) USER MOD Single : A 82 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 35 0.000 -7.042 -8.380 1.00 0.00 N ATOM 60 CA GLY A 35 -0.335 -6.154 -7.282 1.00 0.00 C ATOM 61 C GLY A 35 -1.005 -6.881 -6.132 1.00 0.00 C ATOM 62 O GLY A 35 -1.443 -8.022 -6.281 1.00 0.00 O ATOM 0 HA2 GLY A 35 0.572 -5.668 -6.922 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -0.996 -5.366 -7.644 1.00 0.00 H new ATOM 66 N HIS A 36 -1.083 -6.219 -4.982 1.00 0.00 N ATOM 67 CA HIS A 36 -1.704 -6.810 -3.802 1.00 0.00 C ATOM 68 C HIS A 36 -3.194 -7.046 -4.031 1.00 0.00 C ATOM 69 O HIS A 36 -3.718 -6.767 -5.110 1.00 0.00 O ATOM 70 CB HIS A 36 -1.501 -5.905 -2.586 1.00 0.00 C ATOM 71 CG HIS A 36 -0.063 -5.724 -2.208 1.00 0.00 C ATOM 72 ND1 HIS A 36 0.413 -5.938 -0.931 1.00 0.00 N ATOM 73 CD2 HIS A 36 1.007 -5.349 -2.948 1.00 0.00 C ATOM 74 CE1 HIS A 36 1.712 -5.700 -0.902 1.00 0.00 C ATOM 75 NE2 HIS A 36 2.097 -5.341 -2.113 1.00 0.00 N ATOM 0 H HIS A 36 -0.724 -5.274 -4.842 1.00 0.00 H new ATOM 0 HA HIS A 36 -1.227 -7.772 -3.615 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -1.940 -4.929 -2.793 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -2.041 -6.324 -1.737 1.00 0.00 H new ATOM 0 HD2 HIS A 36 1.004 -5.102 -3.999 1.00 0.00 H new ATOM 0 HE1 HIS A 36 2.351 -5.785 -0.035 1.00 0.00 H new ATOM 0 HE2 HIS A 36 3.050 -5.097 -2.384 1.00 0.00 H new ATOM 83 N LYS A 37 -3.870 -7.562 -3.011 1.00 0.00 N ATOM 84 CA LYS A 37 -5.300 -7.836 -3.100 1.00 0.00 C ATOM 85 C LYS A 37 -6.112 -6.563 -2.881 1.00 0.00 C ATOM 86 O LYS A 37 -7.130 -6.576 -2.188 1.00 0.00 O ATOM 87 CB LYS A 37 -5.702 -8.894 -2.071 1.00 0.00 C ATOM 88 CG LYS A 37 -5.468 -10.320 -2.541 1.00 0.00 C ATOM 89 CD LYS A 37 -6.214 -11.322 -1.677 1.00 0.00 C ATOM 90 CE LYS A 37 -6.493 -12.611 -2.433 1.00 0.00 C ATOM 91 NZ LYS A 37 -5.251 -13.399 -2.664 1.00 0.00 N ATOM 0 H LYS A 37 -3.451 -7.799 -2.112 1.00 0.00 H new ATOM 0 HA LYS A 37 -5.511 -8.213 -4.101 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -5.141 -8.727 -1.152 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -6.757 -8.769 -1.827 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -5.791 -10.420 -3.577 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -4.401 -10.541 -2.517 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -5.628 -11.542 -0.785 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -7.154 -10.885 -1.341 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -7.206 -13.214 -1.871 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -6.958 -12.377 -3.391 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -5.484 -14.270 -3.182 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -4.580 -12.833 -3.222 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -4.821 -13.645 -1.750 1.00 0.00 H new ATOM 105 N PHE A 38 -5.657 -5.466 -3.476 1.00 0.00 N ATOM 106 CA PHE A 38 -6.342 -4.185 -3.346 1.00 0.00 C ATOM 107 C PHE A 38 -7.825 -4.326 -3.674 1.00 0.00 C ATOM 108 O PHE A 38 -8.215 -5.146 -4.507 1.00 0.00 O ATOM 109 CB PHE A 38 -5.701 -3.144 -4.267 1.00 0.00 C ATOM 110 CG PHE A 38 -4.359 -2.668 -3.791 1.00 0.00 C ATOM 111 CD1 PHE A 38 -4.263 -1.692 -2.812 1.00 0.00 C ATOM 112 CD2 PHE A 38 -3.193 -3.196 -4.322 1.00 0.00 C ATOM 113 CE1 PHE A 38 -3.029 -1.251 -2.371 1.00 0.00 C ATOM 114 CE2 PHE A 38 -1.957 -2.759 -3.885 1.00 0.00 C ATOM 115 CZ PHE A 38 -1.875 -1.785 -2.909 1.00 0.00 C ATOM 0 H PHE A 38 -4.817 -5.438 -4.053 1.00 0.00 H new ATOM 0 HA PHE A 38 -6.246 -3.853 -2.312 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -5.594 -3.570 -5.264 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -6.370 -2.288 -4.356 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -5.163 -1.271 -2.388 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -3.251 -3.957 -5.086 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -2.968 -0.490 -1.607 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -1.056 -3.179 -4.306 1.00 0.00 H new ATOM 0 HZ PHE A 38 -0.910 -1.442 -2.567 1.00 0.00 H new ATOM 125 N THR A 39 -8.651 -3.521 -3.012 1.00 0.00 N ATOM 126 CA THR A 39 -10.091 -3.556 -3.230 1.00 0.00 C ATOM 127 C THR A 39 -10.749 -2.260 -2.770 1.00 0.00 C ATOM 128 O THR A 39 -10.367 -1.688 -1.749 1.00 0.00 O ATOM 129 CB THR A 39 -10.743 -4.740 -2.490 1.00 0.00 C ATOM 130 OG1 THR A 39 -12.139 -4.804 -2.802 1.00 0.00 O ATOM 131 CG2 THR A 39 -10.559 -4.606 -0.986 1.00 0.00 C ATOM 0 H THR A 39 -8.346 -2.837 -2.320 1.00 0.00 H new ATOM 0 HA THR A 39 -10.245 -3.678 -4.302 1.00 0.00 H new ATOM 0 HB THR A 39 -10.256 -5.658 -2.819 1.00 0.00 H new ATOM 0 HG1 THR A 39 -12.546 -5.560 -2.329 1.00 0.00 H new ATOM 0 HG21 THR A 39 -11.028 -5.453 -0.485 1.00 0.00 H new ATOM 0 HG22 THR A 39 -9.495 -4.588 -0.750 1.00 0.00 H new ATOM 0 HG23 THR A 39 -11.022 -3.681 -0.644 1.00 0.00 H new ATOM 139 N ALA A 40 -11.740 -1.803 -3.528 1.00 0.00 N ATOM 140 CA ALA A 40 -12.452 -0.576 -3.196 1.00 0.00 C ATOM 141 C ALA A 40 -13.057 -0.653 -1.798 1.00 0.00 C ATOM 142 O ALA A 40 -13.793 -1.587 -1.481 1.00 0.00 O ATOM 143 CB ALA A 40 -13.536 -0.299 -4.228 1.00 0.00 C ATOM 0 H ALA A 40 -12.068 -2.265 -4.376 1.00 0.00 H new ATOM 0 HA ALA A 40 -11.735 0.245 -3.208 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -14.060 0.621 -3.967 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -13.082 -0.191 -5.213 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -14.244 -1.128 -4.244 1.00 0.00 H new ATOM 149 N ARG A 41 -12.740 0.334 -0.966 1.00 0.00 N ATOM 150 CA ARG A 41 -13.251 0.376 0.398 1.00 0.00 C ATOM 151 C ARG A 41 -13.620 1.802 0.797 1.00 0.00 C ATOM 152 O ARG A 41 -12.841 2.734 0.599 1.00 0.00 O ATOM 153 CB ARG A 41 -12.213 -0.185 1.372 1.00 0.00 C ATOM 154 CG ARG A 41 -12.014 -1.687 1.251 1.00 0.00 C ATOM 155 CD ARG A 41 -10.631 -2.106 1.725 1.00 0.00 C ATOM 156 NE ARG A 41 -10.449 -1.873 3.155 1.00 0.00 N ATOM 157 CZ ARG A 41 -11.068 -2.573 4.099 1.00 0.00 C ATOM 158 NH1 ARG A 41 -11.906 -3.546 3.765 1.00 0.00 N ATOM 159 NH2 ARG A 41 -10.851 -2.302 5.379 1.00 0.00 N ATOM 0 H ARG A 41 -12.132 1.115 -1.213 1.00 0.00 H new ATOM 0 HA ARG A 41 -14.150 -0.239 0.441 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -11.259 0.314 1.201 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -12.518 0.052 2.391 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -12.773 -2.204 1.838 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -12.152 -1.991 0.213 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -10.478 -3.163 1.508 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -9.874 -1.553 1.168 1.00 0.00 H new ATOM 0 HE ARG A 41 -9.811 -1.132 3.445 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -12.076 -3.758 2.782 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -12.380 -4.082 4.491 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -10.208 -1.555 5.640 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -11.327 -2.841 6.102 1.00 0.00 H new ATOM 173 N PHE A 42 -14.813 1.964 1.359 1.00 0.00 N ATOM 174 CA PHE A 42 -15.286 3.276 1.785 1.00 0.00 C ATOM 175 C PHE A 42 -14.548 3.740 3.037 1.00 0.00 C ATOM 176 O PHE A 42 -14.674 3.140 4.104 1.00 0.00 O ATOM 177 CB PHE A 42 -16.792 3.237 2.052 1.00 0.00 C ATOM 178 CG PHE A 42 -17.613 2.979 0.821 1.00 0.00 C ATOM 179 CD1 PHE A 42 -17.868 1.683 0.401 1.00 0.00 C ATOM 180 CD2 PHE A 42 -18.128 4.032 0.083 1.00 0.00 C ATOM 181 CE1 PHE A 42 -18.624 1.443 -0.731 1.00 0.00 C ATOM 182 CE2 PHE A 42 -18.885 3.798 -1.050 1.00 0.00 C ATOM 183 CZ PHE A 42 -19.131 2.501 -1.458 1.00 0.00 C ATOM 0 H PHE A 42 -15.470 1.203 1.530 1.00 0.00 H new ATOM 0 HA PHE A 42 -15.085 3.985 0.982 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -17.002 2.461 2.788 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -17.100 4.186 2.492 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -17.472 0.851 0.965 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -17.936 5.048 0.396 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -18.818 0.428 -1.046 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -19.283 4.628 -1.615 1.00 0.00 H new ATOM 0 HZ PHE A 42 -19.719 2.315 -2.345 1.00 0.00 H new ATOM 193 N PHE A 43 -13.777 4.814 2.898 1.00 0.00 N ATOM 194 CA PHE A 43 -13.016 5.359 4.016 1.00 0.00 C ATOM 195 C PHE A 43 -13.606 6.689 4.477 1.00 0.00 C ATOM 196 O PHE A 43 -13.762 7.620 3.687 1.00 0.00 O ATOM 197 CB PHE A 43 -11.551 5.548 3.620 1.00 0.00 C ATOM 198 CG PHE A 43 -10.783 4.260 3.531 1.00 0.00 C ATOM 199 CD1 PHE A 43 -10.736 3.390 4.609 1.00 0.00 C ATOM 200 CD2 PHE A 43 -10.109 3.919 2.370 1.00 0.00 C ATOM 201 CE1 PHE A 43 -10.031 2.204 4.530 1.00 0.00 C ATOM 202 CE2 PHE A 43 -9.403 2.734 2.285 1.00 0.00 C ATOM 203 CZ PHE A 43 -9.362 1.876 3.367 1.00 0.00 C ATOM 0 H PHE A 43 -13.663 5.324 2.022 1.00 0.00 H new ATOM 0 HA PHE A 43 -13.072 4.650 4.842 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -11.506 6.056 2.657 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -11.068 6.200 4.347 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -11.256 3.642 5.521 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -10.135 4.587 1.522 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -10.003 1.534 5.377 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -8.884 2.479 1.373 1.00 0.00 H new ATOM 0 HZ PHE A 43 -8.808 0.951 3.304 1.00 0.00 H new ATOM 213 N LYS A 44 -13.932 6.771 5.763 1.00 0.00 N ATOM 214 CA LYS A 44 -14.503 7.985 6.332 1.00 0.00 C ATOM 215 C LYS A 44 -13.406 8.928 6.816 1.00 0.00 C ATOM 216 O LYS A 44 -13.454 10.131 6.565 1.00 0.00 O ATOM 217 CB LYS A 44 -15.440 7.638 7.491 1.00 0.00 C ATOM 218 CG LYS A 44 -16.750 7.009 7.047 1.00 0.00 C ATOM 219 CD LYS A 44 -17.718 6.859 8.208 1.00 0.00 C ATOM 220 CE LYS A 44 -18.976 6.111 7.792 1.00 0.00 C ATOM 221 NZ LYS A 44 -19.770 6.876 6.790 1.00 0.00 N ATOM 0 H LYS A 44 -13.810 6.010 6.431 1.00 0.00 H new ATOM 0 HA LYS A 44 -15.072 8.489 5.551 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -14.929 6.953 8.168 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -15.655 8.544 8.057 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -17.205 7.623 6.270 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -16.554 6.031 6.607 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -17.230 6.326 9.024 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -17.988 7.844 8.588 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -18.701 5.142 7.375 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -19.591 5.917 8.671 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -20.667 6.383 6.608 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -19.967 7.829 7.157 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -19.231 6.951 5.904 1.00 0.00 H new ATOM 235 N GLN A 45 -12.418 8.371 7.511 1.00 0.00 N ATOM 236 CA GLN A 45 -11.309 9.163 8.029 1.00 0.00 C ATOM 237 C GLN A 45 -10.234 9.356 6.965 1.00 0.00 C ATOM 238 O GLN A 45 -10.171 8.630 5.973 1.00 0.00 O ATOM 239 CB GLN A 45 -10.707 8.490 9.263 1.00 0.00 C ATOM 240 CG GLN A 45 -11.351 8.926 10.569 1.00 0.00 C ATOM 241 CD GLN A 45 -11.063 10.376 10.906 1.00 0.00 C ATOM 242 OE1 GLN A 45 -11.871 11.263 10.629 1.00 0.00 O ATOM 243 NE2 GLN A 45 -9.906 10.626 11.508 1.00 0.00 N ATOM 0 H GLN A 45 -12.364 7.376 7.728 1.00 0.00 H new ATOM 0 HA GLN A 45 -11.695 10.143 8.310 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -10.806 7.409 9.162 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -9.640 8.710 9.302 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -12.429 8.779 10.505 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -10.990 8.290 11.378 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -9.265 9.861 11.719 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -9.658 11.583 11.759 1.00 0.00 H new ATOM 252 N PRO A 46 -9.367 10.358 7.174 1.00 0.00 N ATOM 253 CA PRO A 46 -8.278 10.669 6.243 1.00 0.00 C ATOM 254 C PRO A 46 -7.192 9.599 6.242 1.00 0.00 C ATOM 255 O PRO A 46 -6.186 9.719 6.943 1.00 0.00 O ATOM 256 CB PRO A 46 -7.724 11.993 6.775 1.00 0.00 C ATOM 257 CG PRO A 46 -8.073 11.995 8.224 1.00 0.00 C ATOM 258 CD PRO A 46 -9.382 11.264 8.335 1.00 0.00 C ATOM 0 HA PRO A 46 -8.626 10.720 5.211 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -6.646 12.059 6.627 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -8.169 12.844 6.259 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -7.299 11.502 8.813 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -8.161 13.013 8.603 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -9.457 10.714 9.273 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -10.229 11.949 8.299 1.00 0.00 H new ATOM 266 N THR A 47 -7.401 8.551 5.452 1.00 0.00 N ATOM 267 CA THR A 47 -6.440 7.458 5.361 1.00 0.00 C ATOM 268 C THR A 47 -5.058 7.973 4.972 1.00 0.00 C ATOM 269 O THR A 47 -4.933 8.948 4.232 1.00 0.00 O ATOM 270 CB THR A 47 -6.888 6.400 4.335 1.00 0.00 C ATOM 271 OG1 THR A 47 -8.240 6.007 4.595 1.00 0.00 O ATOM 272 CG2 THR A 47 -5.981 5.179 4.386 1.00 0.00 C ATOM 0 H THR A 47 -8.227 8.436 4.866 1.00 0.00 H new ATOM 0 HA THR A 47 -6.390 6.998 6.348 1.00 0.00 H new ATOM 0 HB THR A 47 -6.823 6.840 3.340 1.00 0.00 H new ATOM 0 HG1 THR A 47 -8.552 5.415 3.879 1.00 0.00 H new ATOM 0 HG21 THR A 47 -6.317 4.446 3.653 1.00 0.00 H new ATOM 0 HG22 THR A 47 -4.957 5.477 4.159 1.00 0.00 H new ATOM 0 HG23 THR A 47 -6.019 4.739 5.383 1.00 0.00 H new ATOM 280 N PHE A 48 -4.022 7.310 5.476 1.00 0.00 N ATOM 281 CA PHE A 48 -2.649 7.701 5.182 1.00 0.00 C ATOM 282 C PHE A 48 -1.983 6.689 4.254 1.00 0.00 C ATOM 283 O PHE A 48 -1.978 5.488 4.526 1.00 0.00 O ATOM 284 CB PHE A 48 -1.844 7.828 6.477 1.00 0.00 C ATOM 285 CG PHE A 48 -0.498 8.468 6.286 1.00 0.00 C ATOM 286 CD1 PHE A 48 -0.395 9.786 5.872 1.00 0.00 C ATOM 287 CD2 PHE A 48 0.664 7.751 6.521 1.00 0.00 C ATOM 288 CE1 PHE A 48 0.842 10.376 5.694 1.00 0.00 C ATOM 289 CE2 PHE A 48 1.904 8.336 6.346 1.00 0.00 C ATOM 290 CZ PHE A 48 1.993 9.651 5.933 1.00 0.00 C ATOM 0 H PHE A 48 -4.108 6.500 6.090 1.00 0.00 H new ATOM 0 HA PHE A 48 -2.672 8.668 4.680 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -2.417 8.414 7.196 1.00 0.00 H new ATOM 0 HB3 PHE A 48 -1.708 6.837 6.910 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -1.291 10.359 5.686 1.00 0.00 H new ATOM 0 HD2 PHE A 48 0.600 6.723 6.845 1.00 0.00 H new ATOM 0 HE1 PHE A 48 0.909 11.404 5.368 1.00 0.00 H new ATOM 0 HE2 PHE A 48 2.802 7.766 6.532 1.00 0.00 H new ATOM 0 HZ PHE A 48 2.961 10.111 5.797 1.00 0.00 H new ATOM 300 N CYS A 49 -1.421 7.183 3.155 1.00 0.00 N ATOM 301 CA CYS A 49 -0.753 6.325 2.185 1.00 0.00 C ATOM 302 C CYS A 49 0.642 5.940 2.669 1.00 0.00 C ATOM 303 O CYS A 49 1.529 6.786 2.777 1.00 0.00 O ATOM 304 CB CYS A 49 -0.658 7.029 0.830 1.00 0.00 C ATOM 305 SG CYS A 49 0.012 5.986 -0.505 1.00 0.00 S ATOM 0 H CYS A 49 -1.415 8.174 2.915 1.00 0.00 H new ATOM 0 HA CYS A 49 -1.344 5.416 2.074 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -1.651 7.375 0.542 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -0.030 7.913 0.935 1.00 0.00 H new ATOM 0 HG CYS A 49 -0.297 6.504 -1.657 1.00 0.00 H new ATOM 310 N SER A 50 0.828 4.656 2.960 1.00 0.00 N ATOM 311 CA SER A 50 2.113 4.158 3.436 1.00 0.00 C ATOM 312 C SER A 50 3.088 3.977 2.277 1.00 0.00 C ATOM 313 O SER A 50 3.854 3.013 2.240 1.00 0.00 O ATOM 314 CB SER A 50 1.928 2.831 4.174 1.00 0.00 C ATOM 315 OG SER A 50 3.009 2.583 5.056 1.00 0.00 O ATOM 0 H SER A 50 0.105 3.942 2.874 1.00 0.00 H new ATOM 0 HA SER A 50 2.527 4.894 4.125 1.00 0.00 H new ATOM 0 HB2 SER A 50 0.994 2.851 4.735 1.00 0.00 H new ATOM 0 HB3 SER A 50 1.849 2.018 3.452 1.00 0.00 H new ATOM 0 HG SER A 50 3.851 2.600 4.555 1.00 0.00 H new ATOM 321 N HIS A 51 3.054 4.911 1.332 1.00 0.00 N ATOM 322 CA HIS A 51 3.936 4.855 0.171 1.00 0.00 C ATOM 323 C HIS A 51 4.564 6.219 -0.100 1.00 0.00 C ATOM 324 O HIS A 51 5.771 6.327 -0.316 1.00 0.00 O ATOM 325 CB HIS A 51 3.162 4.384 -1.061 1.00 0.00 C ATOM 326 CG HIS A 51 3.989 4.348 -2.310 1.00 0.00 C ATOM 327 ND1 HIS A 51 4.177 3.203 -3.054 1.00 0.00 N ATOM 328 CD2 HIS A 51 4.676 5.325 -2.944 1.00 0.00 C ATOM 329 CE1 HIS A 51 4.947 3.477 -4.093 1.00 0.00 C ATOM 330 NE2 HIS A 51 5.263 4.759 -4.049 1.00 0.00 N ATOM 0 H HIS A 51 2.426 5.715 1.347 1.00 0.00 H new ATOM 0 HA HIS A 51 4.733 4.143 0.385 1.00 0.00 H new ATOM 0 HB2 HIS A 51 2.763 3.388 -0.870 1.00 0.00 H new ATOM 0 HB3 HIS A 51 2.309 5.044 -1.219 1.00 0.00 H new ATOM 0 HD2 HIS A 51 4.749 6.358 -2.638 1.00 0.00 H new ATOM 0 HE1 HIS A 51 5.264 2.773 -4.849 1.00 0.00 H new ATOM 0 HE2 HIS A 51 5.848 5.249 -4.726 1.00 0.00 H new ATOM 338 N CYS A 52 3.737 7.259 -0.087 1.00 0.00 N ATOM 339 CA CYS A 52 4.210 8.616 -0.332 1.00 0.00 C ATOM 340 C CYS A 52 3.934 9.514 0.870 1.00 0.00 C ATOM 341 O CYS A 52 3.841 10.735 0.740 1.00 0.00 O ATOM 342 CB CYS A 52 3.538 9.195 -1.579 1.00 0.00 C ATOM 343 SG CYS A 52 1.721 9.268 -1.480 1.00 0.00 S ATOM 0 H CYS A 52 2.735 7.188 0.091 1.00 0.00 H new ATOM 0 HA CYS A 52 5.287 8.575 -0.493 1.00 0.00 H new ATOM 0 HB2 CYS A 52 3.922 10.200 -1.752 1.00 0.00 H new ATOM 0 HB3 CYS A 52 3.820 8.593 -2.443 1.00 0.00 H new ATOM 0 HG CYS A 52 1.257 8.101 -1.144 1.00 0.00 H new ATOM 348 N THR A 53 3.804 8.900 2.043 1.00 0.00 N ATOM 349 CA THR A 53 3.538 9.642 3.268 1.00 0.00 C ATOM 350 C THR A 53 2.562 10.786 3.018 1.00 0.00 C ATOM 351 O THR A 53 2.759 11.900 3.502 1.00 0.00 O ATOM 352 CB THR A 53 4.835 10.213 3.872 1.00 0.00 C ATOM 353 OG1 THR A 53 5.497 11.046 2.913 1.00 0.00 O ATOM 354 CG2 THR A 53 5.768 9.093 4.308 1.00 0.00 C ATOM 0 H THR A 53 3.879 7.891 2.169 1.00 0.00 H new ATOM 0 HA THR A 53 3.096 8.938 3.973 1.00 0.00 H new ATOM 0 HB THR A 53 4.571 10.806 4.748 1.00 0.00 H new ATOM 0 HG1 THR A 53 6.320 11.406 3.305 1.00 0.00 H new ATOM 0 HG21 THR A 53 6.677 9.521 4.731 1.00 0.00 H new ATOM 0 HG22 THR A 53 5.272 8.478 5.059 1.00 0.00 H new ATOM 0 HG23 THR A 53 6.024 8.477 3.446 1.00 0.00 H new ATOM 362 N ASP A 54 1.508 10.503 2.260 1.00 0.00 N ATOM 363 CA ASP A 54 0.499 11.508 1.947 1.00 0.00 C ATOM 364 C ASP A 54 -0.902 10.982 2.243 1.00 0.00 C ATOM 365 O ASP A 54 -1.135 9.773 2.246 1.00 0.00 O ATOM 366 CB ASP A 54 0.601 11.924 0.479 1.00 0.00 C ATOM 367 CG ASP A 54 -0.381 13.021 0.118 1.00 0.00 C ATOM 368 OD1 ASP A 54 -1.526 12.691 -0.255 1.00 0.00 O ATOM 369 OD2 ASP A 54 -0.005 14.208 0.209 1.00 0.00 O ATOM 0 H ASP A 54 1.330 9.586 1.851 1.00 0.00 H new ATOM 0 HA ASP A 54 0.681 12.379 2.577 1.00 0.00 H new ATOM 0 HB2 ASP A 54 1.615 12.265 0.271 1.00 0.00 H new ATOM 0 HB3 ASP A 54 0.420 11.056 -0.155 1.00 0.00 H new ATOM 374 N PHE A 55 -1.832 11.898 2.493 1.00 0.00 N ATOM 375 CA PHE A 55 -3.210 11.526 2.792 1.00 0.00 C ATOM 376 C PHE A 55 -3.958 11.141 1.520 1.00 0.00 C ATOM 377 O PHE A 55 -3.655 11.638 0.434 1.00 0.00 O ATOM 378 CB PHE A 55 -3.931 12.680 3.492 1.00 0.00 C ATOM 379 CG PHE A 55 -3.742 12.689 4.982 1.00 0.00 C ATOM 380 CD1 PHE A 55 -4.270 11.677 5.767 1.00 0.00 C ATOM 381 CD2 PHE A 55 -3.036 13.710 5.598 1.00 0.00 C ATOM 382 CE1 PHE A 55 -4.099 11.683 7.138 1.00 0.00 C ATOM 383 CE2 PHE A 55 -2.861 13.722 6.969 1.00 0.00 C ATOM 384 CZ PHE A 55 -3.392 12.706 7.740 1.00 0.00 C ATOM 0 H PHE A 55 -1.656 12.903 2.494 1.00 0.00 H new ATOM 0 HA PHE A 55 -3.191 10.662 3.456 1.00 0.00 H new ATOM 0 HB2 PHE A 55 -3.572 13.624 3.082 1.00 0.00 H new ATOM 0 HB3 PHE A 55 -4.996 12.621 3.269 1.00 0.00 H new ATOM 0 HD1 PHE A 55 -4.822 10.874 5.302 1.00 0.00 H new ATOM 0 HD2 PHE A 55 -2.618 14.506 5.000 1.00 0.00 H new ATOM 0 HE1 PHE A 55 -4.518 10.889 7.738 1.00 0.00 H new ATOM 0 HE2 PHE A 55 -2.310 14.524 7.437 1.00 0.00 H new ATOM 0 HZ PHE A 55 -3.255 12.711 8.811 1.00 0.00 H new ATOM 394 N ILE A 56 -4.936 10.253 1.661 1.00 0.00 N ATOM 395 CA ILE A 56 -5.728 9.802 0.524 1.00 0.00 C ATOM 396 C ILE A 56 -7.056 10.548 0.448 1.00 0.00 C ATOM 397 O ILE A 56 -7.420 11.084 -0.599 1.00 0.00 O ATOM 398 CB ILE A 56 -6.006 8.289 0.596 1.00 0.00 C ATOM 399 CG1 ILE A 56 -4.696 7.503 0.502 1.00 0.00 C ATOM 400 CG2 ILE A 56 -6.961 7.872 -0.513 1.00 0.00 C ATOM 401 CD1 ILE A 56 -4.730 6.182 1.237 1.00 0.00 C ATOM 0 H ILE A 56 -5.199 9.832 2.552 1.00 0.00 H new ATOM 0 HA ILE A 56 -5.143 10.014 -0.371 1.00 0.00 H new ATOM 0 HB ILE A 56 -6.474 8.066 1.555 1.00 0.00 H new ATOM 0 HG12 ILE A 56 -4.466 7.320 -0.548 1.00 0.00 H new ATOM 0 HG13 ILE A 56 -3.886 8.112 0.904 1.00 0.00 H new ATOM 0 HG21 ILE A 56 -7.148 6.800 -0.449 1.00 0.00 H new ATOM 0 HG22 ILE A 56 -7.902 8.411 -0.405 1.00 0.00 H new ATOM 0 HG23 ILE A 56 -6.518 8.106 -1.481 1.00 0.00 H new ATOM 0 HD11 ILE A 56 -3.769 5.680 1.127 1.00 0.00 H new ATOM 0 HD12 ILE A 56 -4.929 6.359 2.294 1.00 0.00 H new ATOM 0 HD13 ILE A 56 -5.517 5.554 0.820 1.00 0.00 H new ATOM 509 N GLY A 63 -9.239 5.287 -1.161 1.00 0.00 N ATOM 510 CA GLY A 63 -8.011 4.530 -1.318 1.00 0.00 C ATOM 511 C GLY A 63 -8.251 3.034 -1.342 1.00 0.00 C ATOM 512 O GLY A 63 -9.308 2.560 -0.923 1.00 0.00 O ATOM 0 HA2 GLY A 63 -7.518 4.831 -2.243 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -7.331 4.773 -0.501 1.00 0.00 H new ATOM 516 N LEU A 64 -7.269 2.287 -1.835 1.00 0.00 N ATOM 517 CA LEU A 64 -7.379 0.834 -1.914 1.00 0.00 C ATOM 518 C LEU A 64 -6.509 0.164 -0.856 1.00 0.00 C ATOM 519 O LEU A 64 -5.287 0.315 -0.857 1.00 0.00 O ATOM 520 CB LEU A 64 -6.974 0.347 -3.307 1.00 0.00 C ATOM 521 CG LEU A 64 -7.636 1.061 -4.486 1.00 0.00 C ATOM 522 CD1 LEU A 64 -6.826 0.856 -5.757 1.00 0.00 C ATOM 523 CD2 LEU A 64 -9.063 0.567 -4.675 1.00 0.00 C ATOM 0 H LEU A 64 -6.388 2.663 -2.186 1.00 0.00 H new ATOM 0 HA LEU A 64 -8.418 0.562 -1.729 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -5.893 0.450 -3.406 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -7.201 -0.717 -3.378 1.00 0.00 H new ATOM 0 HG LEU A 64 -7.668 2.129 -4.268 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -7.312 1.371 -6.585 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -5.823 1.259 -5.618 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -6.762 -0.209 -5.980 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -9.519 1.086 -5.518 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -9.054 -0.505 -4.871 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -9.640 0.766 -3.772 1.00 0.00 H new ATOM 535 N GLN A 65 -7.146 -0.578 0.044 1.00 0.00 N ATOM 536 CA GLN A 65 -6.430 -1.272 1.107 1.00 0.00 C ATOM 537 C GLN A 65 -6.234 -2.745 0.760 1.00 0.00 C ATOM 538 O GLN A 65 -7.100 -3.369 0.146 1.00 0.00 O ATOM 539 CB GLN A 65 -7.187 -1.144 2.430 1.00 0.00 C ATOM 540 CG GLN A 65 -6.562 -1.936 3.568 1.00 0.00 C ATOM 541 CD GLN A 65 -7.054 -1.488 4.930 1.00 0.00 C ATOM 542 OE1 GLN A 65 -7.698 -2.250 5.652 1.00 0.00 O ATOM 543 NE2 GLN A 65 -6.754 -0.245 5.288 1.00 0.00 N ATOM 0 H GLN A 65 -8.157 -0.714 0.058 1.00 0.00 H new ATOM 0 HA GLN A 65 -5.449 -0.808 1.212 1.00 0.00 H new ATOM 0 HB2 GLN A 65 -7.233 -0.092 2.713 1.00 0.00 H new ATOM 0 HB3 GLN A 65 -8.214 -1.480 2.286 1.00 0.00 H new ATOM 0 HG2 GLN A 65 -6.786 -2.994 3.435 1.00 0.00 H new ATOM 0 HG3 GLN A 65 -5.478 -1.832 3.525 1.00 0.00 H new ATOM 0 HE21 GLN A 65 -6.218 0.352 4.658 1.00 0.00 H new ATOM 0 HE22 GLN A 65 -7.059 0.113 6.193 1.00 0.00 H new ATOM 552 N CYS A 66 -5.092 -3.295 1.158 1.00 0.00 N ATOM 553 CA CYS A 66 -4.782 -4.694 0.889 1.00 0.00 C ATOM 554 C CYS A 66 -5.345 -5.596 1.983 1.00 0.00 C ATOM 555 O CYS A 66 -5.183 -5.321 3.172 1.00 0.00 O ATOM 556 CB CYS A 66 -3.269 -4.890 0.780 1.00 0.00 C ATOM 557 SG CYS A 66 -2.746 -6.635 0.749 1.00 0.00 S ATOM 0 H CYS A 66 -4.365 -2.793 1.668 1.00 0.00 H new ATOM 0 HA CYS A 66 -5.247 -4.968 -0.058 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -2.914 -4.399 -0.126 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -2.787 -4.392 1.622 1.00 0.00 H new ATOM 0 HG CYS A 66 -1.574 -6.727 0.194 1.00 0.00 H new ATOM 562 N GLN A 67 -6.008 -6.672 1.572 1.00 0.00 N ATOM 563 CA GLN A 67 -6.595 -7.614 2.517 1.00 0.00 C ATOM 564 C GLN A 67 -5.561 -8.633 2.985 1.00 0.00 C ATOM 565 O GLN A 67 -5.897 -9.776 3.297 1.00 0.00 O ATOM 566 CB GLN A 67 -7.785 -8.334 1.880 1.00 0.00 C ATOM 567 CG GLN A 67 -8.839 -7.390 1.322 1.00 0.00 C ATOM 568 CD GLN A 67 -9.485 -6.537 2.396 1.00 0.00 C ATOM 569 OE1 GLN A 67 -8.803 -5.828 3.136 1.00 0.00 O ATOM 570 NE2 GLN A 67 -10.809 -6.601 2.486 1.00 0.00 N ATOM 0 H GLN A 67 -6.152 -6.913 0.591 1.00 0.00 H new ATOM 0 HA GLN A 67 -6.941 -7.051 3.384 1.00 0.00 H new ATOM 0 HB2 GLN A 67 -7.423 -8.977 1.077 1.00 0.00 H new ATOM 0 HB3 GLN A 67 -8.247 -8.983 2.624 1.00 0.00 H new ATOM 0 HG2 GLN A 67 -8.382 -6.742 0.575 1.00 0.00 H new ATOM 0 HG3 GLN A 67 -9.608 -7.970 0.813 1.00 0.00 H new ATOM 0 HE21 GLN A 67 -11.335 -7.202 1.852 1.00 0.00 H new ATOM 0 HE22 GLN A 67 -11.300 -6.049 3.189 1.00 0.00 H new ATOM 579 N VAL A 68 -4.301 -8.212 3.030 1.00 0.00 N ATOM 580 CA VAL A 68 -3.218 -9.087 3.460 1.00 0.00 C ATOM 581 C VAL A 68 -2.287 -8.373 4.433 1.00 0.00 C ATOM 582 O VAL A 68 -2.125 -8.794 5.578 1.00 0.00 O ATOM 583 CB VAL A 68 -2.396 -9.595 2.260 1.00 0.00 C ATOM 584 CG1 VAL A 68 -1.438 -10.693 2.694 1.00 0.00 C ATOM 585 CG2 VAL A 68 -3.318 -10.087 1.154 1.00 0.00 C ATOM 0 H VAL A 68 -4.006 -7.270 2.774 1.00 0.00 H new ATOM 0 HA VAL A 68 -3.680 -9.938 3.961 1.00 0.00 H new ATOM 0 HB VAL A 68 -1.806 -8.766 1.869 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -0.867 -11.039 1.833 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -0.756 -10.303 3.449 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -2.004 -11.526 3.112 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -2.721 -10.442 0.314 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -3.936 -10.902 1.531 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -3.959 -9.269 0.824 1.00 0.00 H new ATOM 595 N CYS A 69 -1.676 -7.287 3.970 1.00 0.00 N ATOM 596 CA CYS A 69 -0.761 -6.512 4.798 1.00 0.00 C ATOM 597 C CYS A 69 -1.359 -5.151 5.142 1.00 0.00 C ATOM 598 O CYS A 69 -0.634 -4.196 5.423 1.00 0.00 O ATOM 599 CB CYS A 69 0.578 -6.327 4.080 1.00 0.00 C ATOM 600 SG CYS A 69 0.426 -5.708 2.373 1.00 0.00 S ATOM 0 H CYS A 69 -1.799 -6.924 3.025 1.00 0.00 H new ATOM 0 HA CYS A 69 -0.595 -7.061 5.725 1.00 0.00 H new ATOM 0 HB2 CYS A 69 1.193 -5.633 4.653 1.00 0.00 H new ATOM 0 HB3 CYS A 69 1.104 -7.281 4.064 1.00 0.00 H new ATOM 0 HG CYS A 69 -0.725 -6.062 1.884 1.00 0.00 H new ATOM 605 N SER A 70 -2.685 -5.070 5.118 1.00 0.00 N ATOM 606 CA SER A 70 -3.381 -3.826 5.424 1.00 0.00 C ATOM 607 C SER A 70 -2.652 -2.632 4.815 1.00 0.00 C ATOM 608 O SER A 70 -2.637 -1.541 5.387 1.00 0.00 O ATOM 609 CB SER A 70 -3.504 -3.644 6.938 1.00 0.00 C ATOM 610 OG SER A 70 -4.286 -4.676 7.514 1.00 0.00 O ATOM 0 H SER A 70 -3.299 -5.852 4.890 1.00 0.00 H new ATOM 0 HA SER A 70 -4.379 -3.881 4.990 1.00 0.00 H new ATOM 0 HB2 SER A 70 -2.512 -3.641 7.389 1.00 0.00 H new ATOM 0 HB3 SER A 70 -3.956 -2.676 7.156 1.00 0.00 H new ATOM 0 HG SER A 70 -4.348 -4.538 8.482 1.00 0.00 H new ATOM 616 N PHE A 71 -2.048 -2.847 3.651 1.00 0.00 N ATOM 617 CA PHE A 71 -1.316 -1.789 2.963 1.00 0.00 C ATOM 618 C PHE A 71 -2.235 -1.013 2.025 1.00 0.00 C ATOM 619 O PHE A 71 -2.595 -1.494 0.951 1.00 0.00 O ATOM 620 CB PHE A 71 -0.145 -2.381 2.175 1.00 0.00 C ATOM 621 CG PHE A 71 0.921 -1.376 1.841 1.00 0.00 C ATOM 622 CD1 PHE A 71 1.750 -0.872 2.830 1.00 0.00 C ATOM 623 CD2 PHE A 71 1.094 -0.937 0.539 1.00 0.00 C ATOM 624 CE1 PHE A 71 2.731 0.052 2.526 1.00 0.00 C ATOM 625 CE2 PHE A 71 2.074 -0.013 0.228 1.00 0.00 C ATOM 626 CZ PHE A 71 2.894 0.482 1.224 1.00 0.00 C ATOM 0 H PHE A 71 -2.051 -3.743 3.164 1.00 0.00 H new ATOM 0 HA PHE A 71 -0.929 -1.101 3.714 1.00 0.00 H new ATOM 0 HB2 PHE A 71 0.299 -3.191 2.753 1.00 0.00 H new ATOM 0 HB3 PHE A 71 -0.523 -2.819 1.251 1.00 0.00 H new ATOM 0 HD1 PHE A 71 1.628 -1.205 3.850 1.00 0.00 H new ATOM 0 HD2 PHE A 71 0.456 -1.321 -0.243 1.00 0.00 H new ATOM 0 HE1 PHE A 71 3.370 0.438 3.306 1.00 0.00 H new ATOM 0 HE2 PHE A 71 2.199 0.321 -0.791 1.00 0.00 H new ATOM 0 HZ PHE A 71 3.661 1.204 0.985 1.00 0.00 H new ATOM 636 N VAL A 72 -2.612 0.192 2.440 1.00 0.00 N ATOM 637 CA VAL A 72 -3.489 1.037 1.638 1.00 0.00 C ATOM 638 C VAL A 72 -2.711 2.174 0.986 1.00 0.00 C ATOM 639 O VAL A 72 -1.968 2.895 1.652 1.00 0.00 O ATOM 640 CB VAL A 72 -4.628 1.631 2.487 1.00 0.00 C ATOM 641 CG1 VAL A 72 -4.065 2.457 3.633 1.00 0.00 C ATOM 642 CG2 VAL A 72 -5.558 2.468 1.622 1.00 0.00 C ATOM 0 H VAL A 72 -2.324 0.605 3.327 1.00 0.00 H new ATOM 0 HA VAL A 72 -3.917 0.401 0.863 1.00 0.00 H new ATOM 0 HB VAL A 72 -5.206 0.810 2.912 1.00 0.00 H new ATOM 0 HG11 VAL A 72 -4.885 2.869 4.222 1.00 0.00 H new ATOM 0 HG12 VAL A 72 -3.445 1.824 4.267 1.00 0.00 H new ATOM 0 HG13 VAL A 72 -3.461 3.271 3.232 1.00 0.00 H new ATOM 0 HG21 VAL A 72 -6.357 2.880 2.239 1.00 0.00 H new ATOM 0 HG22 VAL A 72 -4.996 3.283 1.166 1.00 0.00 H new ATOM 0 HG23 VAL A 72 -5.989 1.842 0.840 1.00 0.00 H new ATOM 652 N VAL A 73 -2.887 2.331 -0.323 1.00 0.00 N ATOM 653 CA VAL A 73 -2.202 3.382 -1.066 1.00 0.00 C ATOM 654 C VAL A 73 -3.092 3.943 -2.169 1.00 0.00 C ATOM 655 O VAL A 73 -3.888 3.220 -2.768 1.00 0.00 O ATOM 656 CB VAL A 73 -0.892 2.866 -1.691 1.00 0.00 C ATOM 657 CG1 VAL A 73 0.071 2.406 -0.607 1.00 0.00 C ATOM 658 CG2 VAL A 73 -1.178 1.740 -2.673 1.00 0.00 C ATOM 0 H VAL A 73 -3.498 1.743 -0.890 1.00 0.00 H new ATOM 0 HA VAL A 73 -1.968 4.173 -0.353 1.00 0.00 H new ATOM 0 HB VAL A 73 -0.423 3.684 -2.238 1.00 0.00 H new ATOM 0 HG11 VAL A 73 0.991 2.045 -1.067 1.00 0.00 H new ATOM 0 HG12 VAL A 73 0.300 3.241 0.055 1.00 0.00 H new ATOM 0 HG13 VAL A 73 -0.387 1.602 -0.031 1.00 0.00 H new ATOM 0 HG21 VAL A 73 -0.241 1.387 -3.105 1.00 0.00 H new ATOM 0 HG22 VAL A 73 -1.669 0.918 -2.152 1.00 0.00 H new ATOM 0 HG23 VAL A 73 -1.829 2.106 -3.467 1.00 0.00 H new ATOM 668 N HIS A 74 -2.951 5.238 -2.435 1.00 0.00 N ATOM 669 CA HIS A 74 -3.741 5.898 -3.468 1.00 0.00 C ATOM 670 C HIS A 74 -3.924 4.985 -4.677 1.00 0.00 C ATOM 671 O HIS A 74 -3.149 4.052 -4.885 1.00 0.00 O ATOM 672 CB HIS A 74 -3.071 7.204 -3.896 1.00 0.00 C ATOM 673 CG HIS A 74 -2.782 8.131 -2.756 1.00 0.00 C ATOM 674 ND1 HIS A 74 -1.510 8.356 -2.273 1.00 0.00 N ATOM 675 CD2 HIS A 74 -3.609 8.893 -2.003 1.00 0.00 C ATOM 676 CE1 HIS A 74 -1.567 9.215 -1.272 1.00 0.00 C ATOM 677 NE2 HIS A 74 -2.830 9.557 -1.088 1.00 0.00 N ATOM 0 H HIS A 74 -2.297 5.851 -1.949 1.00 0.00 H new ATOM 0 HA HIS A 74 -4.723 6.123 -3.052 1.00 0.00 H new ATOM 0 HB2 HIS A 74 -2.138 6.973 -4.411 1.00 0.00 H new ATOM 0 HB3 HIS A 74 -3.713 7.714 -4.614 1.00 0.00 H new ATOM 0 HD2 HIS A 74 -4.682 8.965 -2.103 1.00 0.00 H new ATOM 0 HE1 HIS A 74 -0.725 9.577 -0.701 1.00 0.00 H new ATOM 0 HE2 HIS A 74 -3.171 10.208 -0.381 1.00 0.00 H new ATOM 685 N ARG A 75 -4.954 5.261 -5.470 1.00 0.00 N ATOM 686 CA ARG A 75 -5.239 4.464 -6.657 1.00 0.00 C ATOM 687 C ARG A 75 -4.002 4.343 -7.541 1.00 0.00 C ATOM 688 O ARG A 75 -3.655 3.251 -7.993 1.00 0.00 O ATOM 689 CB ARG A 75 -6.388 5.089 -7.452 1.00 0.00 C ATOM 690 CG ARG A 75 -7.763 4.769 -6.889 1.00 0.00 C ATOM 691 CD ARG A 75 -8.865 5.122 -7.876 1.00 0.00 C ATOM 692 NE ARG A 75 -8.794 4.310 -9.089 1.00 0.00 N ATOM 693 CZ ARG A 75 -9.251 4.712 -10.269 1.00 0.00 C ATOM 694 NH1 ARG A 75 -9.808 5.908 -10.396 1.00 0.00 N ATOM 695 NH2 ARG A 75 -9.151 3.916 -11.327 1.00 0.00 N ATOM 0 H ARG A 75 -5.605 6.030 -5.312 1.00 0.00 H new ATOM 0 HA ARG A 75 -5.531 3.465 -6.332 1.00 0.00 H new ATOM 0 HB2 ARG A 75 -6.257 6.171 -7.474 1.00 0.00 H new ATOM 0 HB3 ARG A 75 -6.337 4.740 -8.483 1.00 0.00 H new ATOM 0 HG2 ARG A 75 -7.819 3.709 -6.643 1.00 0.00 H new ATOM 0 HG3 ARG A 75 -7.914 5.320 -5.961 1.00 0.00 H new ATOM 0 HD2 ARG A 75 -9.836 4.980 -7.401 1.00 0.00 H new ATOM 0 HD3 ARG A 75 -8.790 6.177 -8.141 1.00 0.00 H new ATOM 0 HE ARG A 75 -8.370 3.384 -9.026 1.00 0.00 H new ATOM 0 HH11 ARG A 75 -9.887 6.523 -9.586 1.00 0.00 H new ATOM 0 HH12 ARG A 75 -10.158 6.214 -11.304 1.00 0.00 H new ATOM 0 HH21 ARG A 75 -8.723 2.995 -11.234 1.00 0.00 H new ATOM 0 HH22 ARG A 75 -9.502 4.226 -12.233 1.00 0.00 H new ATOM 709 N ARG A 76 -3.341 5.470 -7.783 1.00 0.00 N ATOM 710 CA ARG A 76 -2.143 5.490 -8.614 1.00 0.00 C ATOM 711 C ARG A 76 -0.988 4.771 -7.921 1.00 0.00 C ATOM 712 O ARG A 76 -0.272 3.984 -8.540 1.00 0.00 O ATOM 713 CB ARG A 76 -1.742 6.931 -8.934 1.00 0.00 C ATOM 714 CG ARG A 76 -1.475 7.777 -7.700 1.00 0.00 C ATOM 715 CD ARG A 76 -1.094 9.201 -8.073 1.00 0.00 C ATOM 716 NE ARG A 76 -2.252 9.986 -8.491 1.00 0.00 N ATOM 717 CZ ARG A 76 -2.208 11.293 -8.727 1.00 0.00 C ATOM 718 NH1 ARG A 76 -1.069 11.957 -8.586 1.00 0.00 N ATOM 719 NH2 ARG A 76 -3.304 11.938 -9.104 1.00 0.00 N ATOM 0 H ARG A 76 -3.615 6.381 -7.415 1.00 0.00 H new ATOM 0 HA ARG A 76 -2.368 4.968 -9.544 1.00 0.00 H new ATOM 0 HB2 ARG A 76 -0.848 6.920 -9.557 1.00 0.00 H new ATOM 0 HB3 ARG A 76 -2.534 7.398 -9.520 1.00 0.00 H new ATOM 0 HG2 ARG A 76 -2.363 7.790 -7.068 1.00 0.00 H new ATOM 0 HG3 ARG A 76 -0.674 7.326 -7.115 1.00 0.00 H new ATOM 0 HD2 ARG A 76 -0.618 9.684 -7.220 1.00 0.00 H new ATOM 0 HD3 ARG A 76 -0.360 9.181 -8.879 1.00 0.00 H new ATOM 0 HE ARG A 76 -3.144 9.505 -8.608 1.00 0.00 H new ATOM 0 HH11 ARG A 76 -0.224 11.465 -8.296 1.00 0.00 H new ATOM 0 HH12 ARG A 76 -1.038 12.960 -8.768 1.00 0.00 H new ATOM 0 HH21 ARG A 76 -4.182 11.431 -9.213 1.00 0.00 H new ATOM 0 HH22 ARG A 76 -3.269 12.941 -9.285 1.00 0.00 H new ATOM 733 N CYS A 77 -0.813 5.049 -6.633 1.00 0.00 N ATOM 734 CA CYS A 77 0.254 4.431 -5.855 1.00 0.00 C ATOM 735 C CYS A 77 0.144 2.909 -5.894 1.00 0.00 C ATOM 736 O CYS A 77 1.149 2.201 -5.825 1.00 0.00 O ATOM 737 CB CYS A 77 0.206 4.920 -4.407 1.00 0.00 C ATOM 738 SG CYS A 77 0.950 6.563 -4.152 1.00 0.00 S ATOM 0 H CYS A 77 -1.397 5.699 -6.106 1.00 0.00 H new ATOM 0 HA CYS A 77 1.207 4.720 -6.298 1.00 0.00 H new ATOM 0 HB2 CYS A 77 -0.833 4.949 -4.079 1.00 0.00 H new ATOM 0 HB3 CYS A 77 0.721 4.198 -3.774 1.00 0.00 H new ATOM 0 HG CYS A 77 0.140 7.303 -3.455 1.00 0.00 H new ATOM 743 N HIS A 78 -1.084 2.413 -6.005 1.00 0.00 N ATOM 744 CA HIS A 78 -1.326 0.975 -6.054 1.00 0.00 C ATOM 745 C HIS A 78 -0.342 0.290 -6.997 1.00 0.00 C ATOM 746 O HIS A 78 0.559 -0.423 -6.557 1.00 0.00 O ATOM 747 CB HIS A 78 -2.760 0.693 -6.502 1.00 0.00 C ATOM 748 CG HIS A 78 -3.017 -0.749 -6.818 1.00 0.00 C ATOM 749 ND1 HIS A 78 -2.183 -1.504 -7.615 1.00 0.00 N ATOM 750 CD2 HIS A 78 -4.020 -1.574 -6.437 1.00 0.00 C ATOM 751 CE1 HIS A 78 -2.663 -2.731 -7.713 1.00 0.00 C ATOM 752 NE2 HIS A 78 -3.777 -2.799 -7.006 1.00 0.00 N ATOM 0 H HIS A 78 -1.927 2.985 -6.063 1.00 0.00 H new ATOM 0 HA HIS A 78 -1.181 0.573 -5.051 1.00 0.00 H new ATOM 0 HB2 HIS A 78 -3.446 1.012 -5.718 1.00 0.00 H new ATOM 0 HB3 HIS A 78 -2.981 1.295 -7.384 1.00 0.00 H new ATOM 0 HD2 HIS A 78 -4.856 -1.316 -5.803 1.00 0.00 H new ATOM 0 HE1 HIS A 78 -2.220 -3.540 -8.275 1.00 0.00 H new ATOM 0 HE2 HIS A 78 -4.362 -3.628 -6.900 1.00 0.00 H new ATOM 760 N GLU A 79 -0.522 0.513 -8.296 1.00 0.00 N ATOM 761 CA GLU A 79 0.350 -0.085 -9.300 1.00 0.00 C ATOM 762 C GLU A 79 1.816 0.205 -8.990 1.00 0.00 C ATOM 763 O GLU A 79 2.672 -0.673 -9.105 1.00 0.00 O ATOM 764 CB GLU A 79 -0.002 0.443 -10.692 1.00 0.00 C ATOM 765 CG GLU A 79 0.109 1.954 -10.816 1.00 0.00 C ATOM 766 CD GLU A 79 -0.236 2.452 -12.206 1.00 0.00 C ATOM 767 OE1 GLU A 79 0.643 2.400 -13.091 1.00 0.00 O ATOM 768 OE2 GLU A 79 -1.387 2.893 -12.408 1.00 0.00 O ATOM 0 H GLU A 79 -1.262 1.102 -8.677 1.00 0.00 H new ATOM 0 HA GLU A 79 0.199 -1.164 -9.279 1.00 0.00 H new ATOM 0 HB2 GLU A 79 0.657 -0.023 -11.425 1.00 0.00 H new ATOM 0 HB3 GLU A 79 -1.019 0.140 -10.940 1.00 0.00 H new ATOM 0 HG2 GLU A 79 -0.555 2.424 -10.091 1.00 0.00 H new ATOM 0 HG3 GLU A 79 1.124 2.262 -10.565 1.00 0.00 H new ATOM 775 N PHE A 80 2.098 1.442 -8.597 1.00 0.00 N ATOM 776 CA PHE A 80 3.460 1.849 -8.271 1.00 0.00 C ATOM 777 C PHE A 80 4.057 0.943 -7.198 1.00 0.00 C ATOM 778 O PHE A 80 5.233 0.583 -7.257 1.00 0.00 O ATOM 779 CB PHE A 80 3.480 3.304 -7.796 1.00 0.00 C ATOM 780 CG PHE A 80 3.423 4.301 -8.917 1.00 0.00 C ATOM 781 CD1 PHE A 80 4.383 4.298 -9.915 1.00 0.00 C ATOM 782 CD2 PHE A 80 2.408 5.243 -8.972 1.00 0.00 C ATOM 783 CE1 PHE A 80 4.333 5.215 -10.949 1.00 0.00 C ATOM 784 CE2 PHE A 80 2.352 6.162 -10.003 1.00 0.00 C ATOM 785 CZ PHE A 80 3.317 6.149 -10.992 1.00 0.00 C ATOM 0 H PHE A 80 1.402 2.181 -8.496 1.00 0.00 H new ATOM 0 HA PHE A 80 4.065 1.760 -9.173 1.00 0.00 H new ATOM 0 HB2 PHE A 80 2.635 3.471 -7.128 1.00 0.00 H new ATOM 0 HB3 PHE A 80 4.385 3.475 -7.214 1.00 0.00 H new ATOM 0 HD1 PHE A 80 5.181 3.571 -9.885 1.00 0.00 H new ATOM 0 HD2 PHE A 80 1.652 5.259 -8.201 1.00 0.00 H new ATOM 0 HE1 PHE A 80 5.087 5.201 -11.722 1.00 0.00 H new ATOM 0 HE2 PHE A 80 1.555 6.890 -10.036 1.00 0.00 H new ATOM 0 HZ PHE A 80 3.277 6.868 -11.797 1.00 0.00 H new ATOM 795 N VAL A 81 3.237 0.579 -6.217 1.00 0.00 N ATOM 796 CA VAL A 81 3.682 -0.286 -5.131 1.00 0.00 C ATOM 797 C VAL A 81 4.606 -1.384 -5.645 1.00 0.00 C ATOM 798 O VAL A 81 4.186 -2.263 -6.397 1.00 0.00 O ATOM 799 CB VAL A 81 2.489 -0.933 -4.403 1.00 0.00 C ATOM 800 CG1 VAL A 81 2.975 -1.885 -3.321 1.00 0.00 C ATOM 801 CG2 VAL A 81 1.580 0.136 -3.816 1.00 0.00 C ATOM 0 H VAL A 81 2.261 0.870 -6.152 1.00 0.00 H new ATOM 0 HA VAL A 81 4.228 0.344 -4.429 1.00 0.00 H new ATOM 0 HB VAL A 81 1.913 -1.509 -5.127 1.00 0.00 H new ATOM 0 HG11 VAL A 81 2.118 -2.332 -2.818 1.00 0.00 H new ATOM 0 HG12 VAL A 81 3.581 -2.670 -3.773 1.00 0.00 H new ATOM 0 HG13 VAL A 81 3.575 -1.336 -2.596 1.00 0.00 H new ATOM 0 HG21 VAL A 81 0.742 -0.339 -3.305 1.00 0.00 H new ATOM 0 HG22 VAL A 81 2.142 0.741 -3.105 1.00 0.00 H new ATOM 0 HG23 VAL A 81 1.203 0.773 -4.616 1.00 0.00 H new ATOM 811 N THR A 82 5.869 -1.327 -5.234 1.00 0.00 N ATOM 812 CA THR A 82 6.854 -2.316 -5.653 1.00 0.00 C ATOM 813 C THR A 82 7.026 -3.403 -4.598 1.00 0.00 C ATOM 814 O THR A 82 7.207 -4.576 -4.924 1.00 0.00 O ATOM 815 CB THR A 82 8.222 -1.664 -5.930 1.00 0.00 C ATOM 816 OG1 THR A 82 8.710 -1.027 -4.744 1.00 0.00 O ATOM 817 CG2 THR A 82 8.118 -0.644 -7.054 1.00 0.00 C ATOM 0 H THR A 82 6.234 -0.606 -4.611 1.00 0.00 H new ATOM 0 HA THR A 82 6.480 -2.764 -6.574 1.00 0.00 H new ATOM 0 HB THR A 82 8.918 -2.446 -6.234 1.00 0.00 H new ATOM 0 HG1 THR A 82 9.581 -0.616 -4.928 1.00 0.00 H new ATOM 0 HG21 THR A 82 9.096 -0.197 -7.231 1.00 0.00 H new ATOM 0 HG22 THR A 82 7.774 -1.138 -7.963 1.00 0.00 H new ATOM 0 HG23 THR A 82 7.409 0.135 -6.774 1.00 0.00 H new ATOM 825 N PHE A 83 6.969 -3.005 -3.331 1.00 0.00 N ATOM 826 CA PHE A 83 7.119 -3.946 -2.227 1.00 0.00 C ATOM 827 C PHE A 83 6.286 -5.202 -2.466 1.00 0.00 C ATOM 828 O PHE A 83 5.136 -5.124 -2.898 1.00 0.00 O ATOM 829 CB PHE A 83 6.704 -3.288 -0.909 1.00 0.00 C ATOM 830 CG PHE A 83 6.447 -4.272 0.196 1.00 0.00 C ATOM 831 CD1 PHE A 83 7.488 -4.995 0.754 1.00 0.00 C ATOM 832 CD2 PHE A 83 5.163 -4.473 0.678 1.00 0.00 C ATOM 833 CE1 PHE A 83 7.255 -5.901 1.772 1.00 0.00 C ATOM 834 CE2 PHE A 83 4.924 -5.377 1.696 1.00 0.00 C ATOM 835 CZ PHE A 83 5.971 -6.093 2.243 1.00 0.00 C ATOM 0 H PHE A 83 6.820 -2.038 -3.044 1.00 0.00 H new ATOM 0 HA PHE A 83 8.169 -4.234 -2.167 1.00 0.00 H new ATOM 0 HB2 PHE A 83 7.486 -2.597 -0.595 1.00 0.00 H new ATOM 0 HB3 PHE A 83 5.804 -2.696 -1.075 1.00 0.00 H new ATOM 0 HD1 PHE A 83 8.494 -4.849 0.389 1.00 0.00 H new ATOM 0 HD2 PHE A 83 4.340 -3.917 0.253 1.00 0.00 H new ATOM 0 HE1 PHE A 83 8.076 -6.458 2.198 1.00 0.00 H new ATOM 0 HE2 PHE A 83 3.919 -5.523 2.064 1.00 0.00 H new ATOM 0 HZ PHE A 83 5.786 -6.801 3.037 1.00 0.00 H new ATOM 845 N GLU A 84 6.876 -6.359 -2.182 1.00 0.00 N ATOM 846 CA GLU A 84 6.189 -7.632 -2.368 1.00 0.00 C ATOM 847 C GLU A 84 5.401 -8.012 -1.118 1.00 0.00 C ATOM 848 O GLU A 84 5.978 -8.269 -0.061 1.00 0.00 O ATOM 849 CB GLU A 84 7.195 -8.735 -2.706 1.00 0.00 C ATOM 850 CG GLU A 84 7.501 -8.846 -4.190 1.00 0.00 C ATOM 851 CD GLU A 84 8.080 -7.567 -4.763 1.00 0.00 C ATOM 852 OE1 GLU A 84 8.989 -6.991 -4.130 1.00 0.00 O ATOM 853 OE2 GLU A 84 7.624 -7.143 -5.846 1.00 0.00 O ATOM 0 H GLU A 84 7.827 -6.441 -1.823 1.00 0.00 H new ATOM 0 HA GLU A 84 5.490 -7.521 -3.197 1.00 0.00 H new ATOM 0 HB2 GLU A 84 8.123 -8.547 -2.165 1.00 0.00 H new ATOM 0 HB3 GLU A 84 6.807 -9.690 -2.351 1.00 0.00 H new ATOM 0 HG2 GLU A 84 8.204 -9.663 -4.352 1.00 0.00 H new ATOM 0 HG3 GLU A 84 6.587 -9.100 -4.728 1.00 0.00 H new ATOM 860 N CYS A 85 4.079 -8.045 -1.246 1.00 0.00 N ATOM 861 CA CYS A 85 3.210 -8.392 -0.128 1.00 0.00 C ATOM 862 C CYS A 85 3.785 -9.563 0.664 1.00 0.00 C ATOM 863 O CYS A 85 4.225 -10.567 0.104 1.00 0.00 O ATOM 864 CB CYS A 85 1.809 -8.743 -0.634 1.00 0.00 C ATOM 865 SG CYS A 85 0.548 -8.836 0.677 1.00 0.00 S ATOM 0 H CYS A 85 3.586 -7.835 -2.114 1.00 0.00 H new ATOM 0 HA CYS A 85 3.145 -7.527 0.532 1.00 0.00 H new ATOM 0 HB2 CYS A 85 1.502 -7.997 -1.367 1.00 0.00 H new ATOM 0 HB3 CYS A 85 1.851 -9.701 -1.152 1.00 0.00 H new ATOM 0 HG CYS A 85 0.493 -7.701 1.308 1.00 0.00 H new ATOM 870 N PRO A 86 3.781 -9.433 1.999 1.00 0.00 N ATOM 871 CA PRO A 86 4.297 -10.470 2.897 1.00 0.00 C ATOM 872 C PRO A 86 3.412 -11.712 2.917 1.00 0.00 C ATOM 873 O PRO A 86 3.881 -12.816 3.194 1.00 0.00 O ATOM 874 CB PRO A 86 4.292 -9.788 4.267 1.00 0.00 C ATOM 875 CG PRO A 86 3.243 -8.735 4.162 1.00 0.00 C ATOM 876 CD PRO A 86 3.271 -8.264 2.734 1.00 0.00 C ATOM 0 HA PRO A 86 5.279 -10.826 2.587 1.00 0.00 H new ATOM 0 HB2 PRO A 86 4.062 -10.498 5.062 1.00 0.00 H new ATOM 0 HB3 PRO A 86 5.266 -9.355 4.497 1.00 0.00 H new ATOM 0 HG2 PRO A 86 2.262 -9.134 4.422 1.00 0.00 H new ATOM 0 HG3 PRO A 86 3.445 -7.913 4.848 1.00 0.00 H new ATOM 0 HD2 PRO A 86 2.279 -7.973 2.387 1.00 0.00 H new ATOM 0 HD3 PRO A 86 3.920 -7.397 2.610 1.00 0.00 H new ATOM 884 N GLY A 87 2.130 -11.525 2.621 1.00 0.00 N ATOM 885 CA GLY A 87 1.200 -12.639 2.610 1.00 0.00 C ATOM 886 C GLY A 87 0.910 -13.139 1.209 1.00 0.00 C ATOM 887 O GLY A 87 1.168 -14.300 0.891 1.00 0.00 O ATOM 0 H GLY A 87 1.718 -10.621 2.388 1.00 0.00 H new ATOM 0 HA2 GLY A 87 1.608 -13.455 3.206 1.00 0.00 H new ATOM 0 HA3 GLY A 87 0.267 -12.334 3.084 1.00 0.00 H new ATOM 891 N ALA A 88 0.371 -12.262 0.369 1.00 0.00 N ATOM 892 CA ALA A 88 0.047 -12.621 -1.006 1.00 0.00 C ATOM 893 C ALA A 88 1.175 -13.424 -1.645 1.00 0.00 C ATOM 894 O ALA A 88 0.943 -14.481 -2.230 1.00 0.00 O ATOM 895 CB ALA A 88 -0.243 -11.371 -1.824 1.00 0.00 C ATOM 0 H ALA A 88 0.149 -11.298 0.617 1.00 0.00 H new ATOM 0 HA ALA A 88 -0.845 -13.247 -0.991 1.00 0.00 H new ATOM 0 HB1 ALA A 88 -0.483 -11.654 -2.849 1.00 0.00 H new ATOM 0 HB2 ALA A 88 -1.088 -10.838 -1.387 1.00 0.00 H new ATOM 0 HB3 ALA A 88 0.634 -10.724 -1.823 1.00 0.00 H new