USER MOD reduce.3.24.130724 H: found=0, std=0, add=271, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 265 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 40 SER OG : rot -68:sc= 0.26 USER MOD Set 1.2: A 42 SER OG : rot 92:sc= 0.0655 USER MOD Set 2.1: A 28 THR OG1 : rot -16:sc= 0.42 USER MOD Set 2.2: A 37 HIS :FLIP no HD1:sc= -2.99! C(o=-5.8!,f=-2.6!) USER MOD Set 3.1: A 20 CYS SG : rot -27:sc= -2.65! USER MOD Set 3.2: A 25 CYS SG : rot 131:sc= -1.69! USER MOD Set 3.3: A 38 HIS : no HD1:sc= -14.3! C(o=-30!,f=-33!) USER MOD Set 3.4: A 44 CYS SG : rot 122:sc= -7.81! USER MOD Set 3.5: A 46 HIS :FLIP no HE2:sc= -3.93! C(o=-36!,f=-30!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= -4.25! USER MOD Single : A 30 HIS : no HE2:sc= -14.9! C(o=-15!,f=-15!) USER MOD Single : A 32 THR OG1 : rot 2:sc= 0.861 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 51 N LYS A 19 90.013 -7.222 -0.983 1.00 0.00 N ATOM 52 CA LYS A 19 89.550 -5.934 -1.455 1.00 0.00 C ATOM 53 C LYS A 19 89.631 -4.886 -0.354 1.00 0.00 C ATOM 54 O LYS A 19 90.122 -5.148 0.742 1.00 0.00 O ATOM 55 CB LYS A 19 88.115 -6.028 -1.973 1.00 0.00 C ATOM 56 CG LYS A 19 87.864 -7.244 -2.854 1.00 0.00 C ATOM 57 CD LYS A 19 87.147 -6.866 -4.142 1.00 0.00 C ATOM 58 CE LYS A 19 86.123 -7.916 -4.540 1.00 0.00 C ATOM 59 NZ LYS A 19 84.751 -7.551 -4.089 1.00 0.00 N ATOM 0 HA LYS A 19 90.202 -5.631 -2.274 1.00 0.00 H new ATOM 0 HB2 LYS A 19 87.432 -6.058 -1.124 1.00 0.00 H new ATOM 0 HB3 LYS A 19 87.882 -5.126 -2.538 1.00 0.00 H new ATOM 0 HG2 LYS A 19 88.814 -7.723 -3.093 1.00 0.00 H new ATOM 0 HG3 LYS A 19 87.268 -7.974 -2.306 1.00 0.00 H new ATOM 0 HD2 LYS A 19 86.652 -5.904 -4.014 1.00 0.00 H new ATOM 0 HD3 LYS A 19 87.876 -6.746 -4.943 1.00 0.00 H new ATOM 0 HE2 LYS A 19 86.129 -8.037 -5.623 1.00 0.00 H new ATOM 0 HE3 LYS A 19 86.403 -8.878 -4.110 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 84.081 -8.292 -4.379 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 84.739 -7.460 -3.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 84.473 -6.646 -4.519 1.00 0.00 H new ATOM 73 N CYS A 20 89.130 -3.704 -0.666 1.00 0.00 N ATOM 74 CA CYS A 20 89.125 -2.584 0.270 1.00 0.00 C ATOM 75 C CYS A 20 88.216 -2.858 1.462 1.00 0.00 C ATOM 76 O CYS A 20 87.377 -3.758 1.417 1.00 0.00 O ATOM 77 CB CYS A 20 88.680 -1.302 -0.441 1.00 0.00 C ATOM 78 SG CYS A 20 89.983 -0.036 -0.553 1.00 0.00 S ATOM 0 H CYS A 20 88.715 -3.489 -1.573 1.00 0.00 H new ATOM 0 HA CYS A 20 90.142 -2.457 0.642 1.00 0.00 H new ATOM 0 HB2 CYS A 20 88.343 -1.553 -1.447 1.00 0.00 H new ATOM 0 HB3 CYS A 20 87.823 -0.883 0.087 1.00 0.00 H new ATOM 0 HG CYS A 20 90.818 -0.184 0.432 1.00 0.00 H new ATOM 83 N PRO A 21 88.366 -2.062 2.544 1.00 0.00 N ATOM 84 CA PRO A 21 87.581 -2.172 3.762 1.00 0.00 C ATOM 85 C PRO A 21 86.221 -2.802 3.564 1.00 0.00 C ATOM 86 O PRO A 21 85.974 -3.921 4.010 1.00 0.00 O ATOM 87 CB PRO A 21 87.446 -0.711 4.206 1.00 0.00 C ATOM 88 CG PRO A 21 88.544 0.034 3.509 1.00 0.00 C ATOM 89 CD PRO A 21 89.316 -0.962 2.683 1.00 0.00 C ATOM 0 HA PRO A 21 88.060 -2.827 4.489 1.00 0.00 H new ATOM 0 HB2 PRO A 21 86.469 -0.310 3.936 1.00 0.00 H new ATOM 0 HB3 PRO A 21 87.539 -0.622 5.288 1.00 0.00 H new ATOM 0 HG2 PRO A 21 88.132 0.819 2.875 1.00 0.00 H new ATOM 0 HG3 PRO A 21 89.198 0.519 4.234 1.00 0.00 H new ATOM 0 HD2 PRO A 21 89.604 -0.550 1.716 1.00 0.00 H new ATOM 0 HD3 PRO A 21 90.233 -1.278 3.181 1.00 0.00 H new ATOM 97 N THR A 22 85.335 -2.079 2.916 1.00 0.00 N ATOM 98 CA THR A 22 83.989 -2.591 2.697 1.00 0.00 C ATOM 99 C THR A 22 83.266 -1.795 1.610 1.00 0.00 C ATOM 100 O THR A 22 83.805 -0.811 1.099 1.00 0.00 O ATOM 101 CB THR A 22 83.237 -2.555 4.037 1.00 0.00 C ATOM 102 OG1 THR A 22 82.320 -3.627 4.146 1.00 0.00 O ATOM 103 CG2 THR A 22 82.487 -1.266 4.289 1.00 0.00 C ATOM 0 H THR A 22 85.511 -1.150 2.535 1.00 0.00 H new ATOM 0 HA THR A 22 84.033 -3.620 2.339 1.00 0.00 H new ATOM 0 HB THR A 22 84.021 -2.640 4.789 1.00 0.00 H new ATOM 0 HG1 THR A 22 81.859 -3.577 5.010 1.00 0.00 H new ATOM 0 HG21 THR A 22 81.984 -1.321 5.254 1.00 0.00 H new ATOM 0 HG22 THR A 22 83.188 -0.432 4.292 1.00 0.00 H new ATOM 0 HG23 THR A 22 81.748 -1.115 3.502 1.00 0.00 H new ATOM 111 N PRO A 23 82.031 -2.196 1.231 1.00 0.00 N ATOM 112 CA PRO A 23 81.268 -1.487 0.202 1.00 0.00 C ATOM 113 C PRO A 23 81.291 0.013 0.441 1.00 0.00 C ATOM 114 O PRO A 23 81.199 0.807 -0.495 1.00 0.00 O ATOM 115 CB PRO A 23 79.857 -2.049 0.362 1.00 0.00 C ATOM 116 CG PRO A 23 80.076 -3.430 0.869 1.00 0.00 C ATOM 117 CD PRO A 23 81.283 -3.350 1.766 1.00 0.00 C ATOM 0 HA PRO A 23 81.671 -1.628 -0.801 1.00 0.00 H new ATOM 0 HB2 PRO A 23 79.268 -1.456 1.061 1.00 0.00 H new ATOM 0 HB3 PRO A 23 79.319 -2.052 -0.586 1.00 0.00 H new ATOM 0 HG2 PRO A 23 79.205 -3.788 1.417 1.00 0.00 H new ATOM 0 HG3 PRO A 23 80.245 -4.126 0.047 1.00 0.00 H new ATOM 0 HD2 PRO A 23 81.000 -3.198 2.808 1.00 0.00 H new ATOM 0 HD3 PRO A 23 81.874 -4.265 1.727 1.00 0.00 H new ATOM 125 N GLY A 24 81.442 0.391 1.710 1.00 0.00 N ATOM 126 CA GLY A 24 81.513 1.789 2.066 1.00 0.00 C ATOM 127 C GLY A 24 82.463 2.533 1.160 1.00 0.00 C ATOM 128 O GLY A 24 82.060 3.475 0.478 1.00 0.00 O ATOM 0 H GLY A 24 81.516 -0.254 2.497 1.00 0.00 H new ATOM 0 HA2 GLY A 24 80.520 2.235 2.002 1.00 0.00 H new ATOM 0 HA3 GLY A 24 81.840 1.888 3.101 1.00 0.00 H new ATOM 132 N CYS A 25 83.725 2.085 1.109 1.00 0.00 N ATOM 133 CA CYS A 25 84.696 2.724 0.230 1.00 0.00 C ATOM 134 C CYS A 25 84.149 2.707 -1.200 1.00 0.00 C ATOM 135 O CYS A 25 83.273 1.903 -1.518 1.00 0.00 O ATOM 136 CB CYS A 25 86.092 2.069 0.295 1.00 0.00 C ATOM 137 SG CYS A 25 87.258 3.015 -0.748 1.00 0.00 S ATOM 0 H CYS A 25 84.085 1.302 1.654 1.00 0.00 H new ATOM 0 HA CYS A 25 84.836 3.750 0.569 1.00 0.00 H new ATOM 0 HB2 CYS A 25 86.446 2.045 1.325 1.00 0.00 H new ATOM 0 HB3 CYS A 25 86.037 1.036 -0.048 1.00 0.00 H new ATOM 0 HG CYS A 25 88.340 3.264 -0.073 1.00 0.00 H new ATOM 142 N ASP A 26 84.633 3.609 -2.053 1.00 0.00 N ATOM 143 CA ASP A 26 84.147 3.687 -3.420 1.00 0.00 C ATOM 144 C ASP A 26 84.861 2.692 -4.317 1.00 0.00 C ATOM 145 O ASP A 26 84.249 2.087 -5.196 1.00 0.00 O ATOM 146 CB ASP A 26 84.332 5.105 -3.960 1.00 0.00 C ATOM 147 CG ASP A 26 83.407 5.409 -5.124 1.00 0.00 C ATOM 148 OD1 ASP A 26 82.260 5.835 -4.874 1.00 0.00 O ATOM 149 OD2 ASP A 26 83.831 5.222 -6.282 1.00 0.00 O ATOM 0 H ASP A 26 85.356 4.289 -1.819 1.00 0.00 H new ATOM 0 HA ASP A 26 83.086 3.437 -3.416 1.00 0.00 H new ATOM 0 HB2 ASP A 26 84.151 5.822 -3.159 1.00 0.00 H new ATOM 0 HB3 ASP A 26 85.366 5.237 -4.278 1.00 0.00 H new ATOM 154 N GLY A 27 86.158 2.532 -4.103 1.00 0.00 N ATOM 155 CA GLY A 27 86.918 1.615 -4.923 1.00 0.00 C ATOM 156 C GLY A 27 87.054 2.126 -6.332 1.00 0.00 C ATOM 157 O GLY A 27 86.880 1.386 -7.301 1.00 0.00 O ATOM 0 H GLY A 27 86.693 3.016 -3.383 1.00 0.00 H new ATOM 0 HA2 GLY A 27 87.907 1.470 -4.489 1.00 0.00 H new ATOM 0 HA3 GLY A 27 86.429 0.641 -4.933 1.00 0.00 H new ATOM 161 N THR A 28 87.348 3.406 -6.429 1.00 0.00 N ATOM 162 CA THR A 28 87.510 4.072 -7.703 1.00 0.00 C ATOM 163 C THR A 28 88.503 5.231 -7.594 1.00 0.00 C ATOM 164 O THR A 28 88.426 6.046 -6.673 1.00 0.00 O ATOM 165 CB THR A 28 86.147 4.559 -8.208 1.00 0.00 C ATOM 166 OG1 THR A 28 85.789 3.894 -9.406 1.00 0.00 O ATOM 167 CG2 THR A 28 86.073 6.052 -8.473 1.00 0.00 C ATOM 0 H THR A 28 87.482 4.016 -5.622 1.00 0.00 H new ATOM 0 HA THR A 28 87.917 3.361 -8.422 1.00 0.00 H new ATOM 0 HB THR A 28 85.457 4.329 -7.396 1.00 0.00 H new ATOM 0 HG1 THR A 28 86.582 3.466 -9.792 1.00 0.00 H new ATOM 0 HG21 THR A 28 85.075 6.310 -8.827 1.00 0.00 H new ATOM 0 HG22 THR A 28 86.283 6.596 -7.552 1.00 0.00 H new ATOM 0 HG23 THR A 28 86.808 6.324 -9.231 1.00 0.00 H new ATOM 175 N GLY A 29 89.425 5.304 -8.552 1.00 0.00 N ATOM 176 CA GLY A 29 90.413 6.368 -8.563 1.00 0.00 C ATOM 177 C GLY A 29 91.660 6.024 -7.773 1.00 0.00 C ATOM 178 O GLY A 29 92.381 6.917 -7.342 1.00 0.00 O ATOM 0 H GLY A 29 89.504 4.641 -9.323 1.00 0.00 H new ATOM 0 HA2 GLY A 29 90.691 6.588 -9.594 1.00 0.00 H new ATOM 0 HA3 GLY A 29 89.968 7.274 -8.153 1.00 0.00 H new ATOM 182 N HIS A 30 91.935 4.723 -7.628 1.00 0.00 N ATOM 183 CA HIS A 30 93.119 4.223 -6.916 1.00 0.00 C ATOM 184 C HIS A 30 93.641 5.230 -5.892 1.00 0.00 C ATOM 185 O HIS A 30 92.903 6.071 -5.418 1.00 0.00 O ATOM 186 CB HIS A 30 94.175 3.897 -7.956 1.00 0.00 C ATOM 187 CG HIS A 30 95.046 2.709 -7.670 1.00 0.00 C ATOM 188 ND1 HIS A 30 96.399 2.843 -7.463 1.00 0.00 N ATOM 189 CD2 HIS A 30 94.727 1.392 -7.663 1.00 0.00 C ATOM 190 CE1 HIS A 30 96.869 1.611 -7.348 1.00 0.00 C ATOM 191 NE2 HIS A 30 95.893 0.701 -7.460 1.00 0.00 N ATOM 0 H HIS A 30 91.341 3.983 -8.002 1.00 0.00 H new ATOM 0 HA HIS A 30 92.856 3.331 -6.348 1.00 0.00 H new ATOM 0 HB2 HIS A 30 93.676 3.733 -8.911 1.00 0.00 H new ATOM 0 HB3 HIS A 30 94.816 4.770 -8.078 1.00 0.00 H new ATOM 0 HD1 HIS A 30 96.930 3.712 -7.409 1.00 0.00 H new ATOM 0 HD2 HIS A 30 93.742 0.968 -7.793 1.00 0.00 H new ATOM 0 HE1 HIS A 30 97.909 1.370 -7.184 1.00 0.00 H new ATOM 199 N VAL A 31 94.907 5.134 -5.549 1.00 0.00 N ATOM 200 CA VAL A 31 95.503 6.055 -4.578 1.00 0.00 C ATOM 201 C VAL A 31 95.652 7.477 -5.123 1.00 0.00 C ATOM 202 O VAL A 31 95.518 8.439 -4.368 1.00 0.00 O ATOM 203 CB VAL A 31 96.878 5.554 -4.091 1.00 0.00 C ATOM 204 CG1 VAL A 31 97.868 5.502 -5.244 1.00 0.00 C ATOM 205 CG2 VAL A 31 97.402 6.435 -2.966 1.00 0.00 C ATOM 0 H VAL A 31 95.550 4.434 -5.920 1.00 0.00 H new ATOM 0 HA VAL A 31 94.808 6.084 -3.739 1.00 0.00 H new ATOM 0 HB VAL A 31 96.757 4.543 -3.702 1.00 0.00 H new ATOM 0 HG11 VAL A 31 98.832 5.146 -4.880 1.00 0.00 H new ATOM 0 HG12 VAL A 31 97.497 4.823 -6.012 1.00 0.00 H new ATOM 0 HG13 VAL A 31 97.986 6.499 -5.668 1.00 0.00 H new ATOM 0 HG21 VAL A 31 98.373 6.065 -2.636 1.00 0.00 H new ATOM 0 HG22 VAL A 31 97.507 7.459 -3.324 1.00 0.00 H new ATOM 0 HG23 VAL A 31 96.702 6.413 -2.130 1.00 0.00 H new ATOM 215 N THR A 32 95.932 7.623 -6.413 1.00 0.00 N ATOM 216 CA THR A 32 96.095 8.950 -6.997 1.00 0.00 C ATOM 217 C THR A 32 95.201 9.133 -8.220 1.00 0.00 C ATOM 218 O THR A 32 95.420 10.032 -9.028 1.00 0.00 O ATOM 219 CB THR A 32 97.557 9.178 -7.375 1.00 0.00 C ATOM 220 OG1 THR A 32 97.693 10.326 -8.191 1.00 0.00 O ATOM 221 CG2 THR A 32 98.173 8.007 -8.110 1.00 0.00 C ATOM 0 H THR A 32 96.050 6.850 -7.068 1.00 0.00 H new ATOM 0 HA THR A 32 95.796 9.686 -6.251 1.00 0.00 H new ATOM 0 HB THR A 32 98.084 9.308 -6.430 1.00 0.00 H new ATOM 0 HG1 THR A 32 96.817 10.751 -8.306 1.00 0.00 H new ATOM 0 HG21 THR A 32 99.212 8.234 -8.349 1.00 0.00 H new ATOM 0 HG22 THR A 32 98.131 7.119 -7.479 1.00 0.00 H new ATOM 0 HG23 THR A 32 97.620 7.824 -9.031 1.00 0.00 H new ATOM 229 N GLY A 33 94.178 8.294 -8.340 1.00 0.00 N ATOM 230 CA GLY A 33 93.271 8.398 -9.460 1.00 0.00 C ATOM 231 C GLY A 33 93.968 8.189 -10.783 1.00 0.00 C ATOM 232 O GLY A 33 93.414 8.490 -11.840 1.00 0.00 O ATOM 0 H GLY A 33 93.964 7.546 -7.681 1.00 0.00 H new ATOM 0 HA2 GLY A 33 92.476 7.661 -9.350 1.00 0.00 H new ATOM 0 HA3 GLY A 33 92.798 9.380 -9.452 1.00 0.00 H new ATOM 236 N LEU A 34 95.181 7.657 -10.730 1.00 0.00 N ATOM 237 CA LEU A 34 95.944 7.405 -11.939 1.00 0.00 C ATOM 238 C LEU A 34 95.775 5.970 -12.371 1.00 0.00 C ATOM 239 O LEU A 34 96.365 5.525 -13.357 1.00 0.00 O ATOM 240 CB LEU A 34 97.417 7.708 -11.725 1.00 0.00 C ATOM 241 CG LEU A 34 97.660 9.115 -11.235 1.00 0.00 C ATOM 242 CD1 LEU A 34 99.053 9.249 -10.638 1.00 0.00 C ATOM 243 CD2 LEU A 34 97.460 10.117 -12.363 1.00 0.00 C ATOM 0 H LEU A 34 95.654 7.393 -9.866 1.00 0.00 H new ATOM 0 HA LEU A 34 95.566 8.063 -12.721 1.00 0.00 H new ATOM 0 HB2 LEU A 34 97.828 7.001 -11.004 1.00 0.00 H new ATOM 0 HB3 LEU A 34 97.954 7.556 -12.661 1.00 0.00 H new ATOM 0 HG LEU A 34 96.934 9.331 -10.451 1.00 0.00 H new ATOM 0 HD11 LEU A 34 99.204 10.272 -10.292 1.00 0.00 H new ATOM 0 HD12 LEU A 34 99.156 8.563 -9.797 1.00 0.00 H new ATOM 0 HD13 LEU A 34 99.798 9.009 -11.396 1.00 0.00 H new ATOM 0 HD21 LEU A 34 97.640 11.125 -11.990 1.00 0.00 H new ATOM 0 HD22 LEU A 34 98.158 9.899 -13.171 1.00 0.00 H new ATOM 0 HD23 LEU A 34 96.439 10.045 -12.737 1.00 0.00 H new ATOM 255 N TYR A 35 94.965 5.240 -11.617 1.00 0.00 N ATOM 256 CA TYR A 35 94.727 3.845 -11.922 1.00 0.00 C ATOM 257 C TYR A 35 93.244 3.620 -12.173 1.00 0.00 C ATOM 258 O TYR A 35 92.404 4.396 -11.711 1.00 0.00 O ATOM 259 CB TYR A 35 95.219 2.954 -10.780 1.00 0.00 C ATOM 260 CG TYR A 35 96.657 3.203 -10.359 1.00 0.00 C ATOM 261 CD1 TYR A 35 97.093 4.480 -10.045 1.00 0.00 C ATOM 262 CD2 TYR A 35 97.574 2.166 -10.283 1.00 0.00 C ATOM 263 CE1 TYR A 35 98.399 4.720 -9.672 1.00 0.00 C ATOM 264 CE2 TYR A 35 98.883 2.396 -9.908 1.00 0.00 C ATOM 265 CZ TYR A 35 99.290 3.675 -9.608 1.00 0.00 C ATOM 266 OH TYR A 35 100.595 3.909 -9.235 1.00 0.00 O ATOM 0 H TYR A 35 94.468 5.590 -10.798 1.00 0.00 H new ATOM 0 HA TYR A 35 95.282 3.580 -12.822 1.00 0.00 H new ATOM 0 HB2 TYR A 35 94.571 3.101 -9.916 1.00 0.00 H new ATOM 0 HB3 TYR A 35 95.117 1.911 -11.081 1.00 0.00 H new ATOM 0 HD1 TYR A 35 96.396 5.304 -10.093 1.00 0.00 H new ATOM 0 HD2 TYR A 35 97.259 1.161 -10.521 1.00 0.00 H new ATOM 0 HE1 TYR A 35 98.720 5.723 -9.432 1.00 0.00 H new ATOM 0 HE2 TYR A 35 99.583 1.576 -9.851 1.00 0.00 H new ATOM 0 HH TYR A 35 101.093 3.065 -9.239 1.00 0.00 H new ATOM 276 N PRO A 36 92.884 2.565 -12.905 1.00 0.00 N ATOM 277 CA PRO A 36 91.488 2.268 -13.190 1.00 0.00 C ATOM 278 C PRO A 36 90.750 1.779 -11.948 1.00 0.00 C ATOM 279 O PRO A 36 90.039 0.776 -12.009 1.00 0.00 O ATOM 280 CB PRO A 36 91.550 1.155 -14.252 1.00 0.00 C ATOM 281 CG PRO A 36 92.985 1.069 -14.667 1.00 0.00 C ATOM 282 CD PRO A 36 93.789 1.579 -13.508 1.00 0.00 C ATOM 0 HA PRO A 36 90.945 3.151 -13.527 1.00 0.00 H new ATOM 0 HB2 PRO A 36 91.203 0.205 -13.844 1.00 0.00 H new ATOM 0 HB3 PRO A 36 90.910 1.390 -15.103 1.00 0.00 H new ATOM 0 HG2 PRO A 36 93.259 0.042 -14.909 1.00 0.00 H new ATOM 0 HG3 PRO A 36 93.168 1.666 -15.560 1.00 0.00 H new ATOM 0 HD2 PRO A 36 94.045 0.782 -12.810 1.00 0.00 H new ATOM 0 HD3 PRO A 36 94.726 2.032 -13.832 1.00 0.00 H new ATOM 290 N HIS A 37 90.955 2.471 -10.808 1.00 0.00 N ATOM 291 CA HIS A 37 90.341 2.099 -9.541 1.00 0.00 C ATOM 292 C HIS A 37 91.322 1.262 -8.762 1.00 0.00 C ATOM 293 O HIS A 37 92.463 1.078 -9.174 1.00 0.00 O ATOM 294 CB HIS A 37 89.025 1.321 -9.707 1.00 0.00 C ATOM 295 CG HIS A 37 88.096 1.874 -10.747 1.00 0.00 C ATOM 296 ND1 HIS A 37 87.869 3.158 -11.108 1.00 0.00 N flip ATOM 297 CD2 HIS A 37 87.309 1.047 -11.511 1.00 0.00 C flip ATOM 298 CE1 HIS A 37 86.931 3.130 -12.107 1.00 0.00 C flip ATOM 299 NE2 HIS A 37 86.625 1.841 -12.314 1.00 0.00 N flip ATOM 0 H HIS A 37 91.550 3.298 -10.752 1.00 0.00 H new ATOM 0 HA HIS A 37 90.093 3.020 -9.014 1.00 0.00 H new ATOM 0 HB2 HIS A 37 89.260 0.287 -9.962 1.00 0.00 H new ATOM 0 HB3 HIS A 37 88.506 1.303 -8.749 1.00 0.00 H new ATOM 0 HD2 HIS A 37 87.260 -0.031 -11.464 1.00 0.00 H new ATOM 0 HE1 HIS A 37 86.518 3.982 -12.627 1.00 0.00 H new ATOM 0 HE2 HIS A 37 85.949 1.515 -13.005 1.00 0.00 H new ATOM 307 N HIS A 38 90.864 0.741 -7.655 1.00 0.00 N ATOM 308 CA HIS A 38 91.686 -0.107 -6.815 1.00 0.00 C ATOM 309 C HIS A 38 90.854 -1.260 -6.278 1.00 0.00 C ATOM 310 O HIS A 38 91.255 -2.421 -6.351 1.00 0.00 O ATOM 311 CB HIS A 38 92.282 0.694 -5.662 1.00 0.00 C ATOM 312 CG HIS A 38 91.256 1.355 -4.809 1.00 0.00 C ATOM 313 ND1 HIS A 38 90.826 2.648 -4.987 1.00 0.00 N ATOM 314 CD2 HIS A 38 90.571 0.871 -3.750 1.00 0.00 C ATOM 315 CE1 HIS A 38 89.903 2.903 -4.039 1.00 0.00 C ATOM 316 NE2 HIS A 38 89.717 1.846 -3.257 1.00 0.00 N ATOM 0 H HIS A 38 89.917 0.888 -7.306 1.00 0.00 H new ATOM 0 HA HIS A 38 92.505 -0.505 -7.414 1.00 0.00 H new ATOM 0 HB2 HIS A 38 92.886 0.031 -5.043 1.00 0.00 H new ATOM 0 HB3 HIS A 38 92.953 1.453 -6.065 1.00 0.00 H new ATOM 0 HD2 HIS A 38 90.673 -0.126 -3.348 1.00 0.00 H new ATOM 0 HE1 HIS A 38 89.383 3.843 -3.930 1.00 0.00 H new ATOM 0 HE2 HIS A 38 89.081 1.768 -2.463 1.00 0.00 H new ATOM 324 N ARG A 39 89.686 -0.921 -5.740 1.00 0.00 N ATOM 325 CA ARG A 39 88.767 -1.903 -5.182 1.00 0.00 C ATOM 326 C ARG A 39 89.489 -2.967 -4.359 1.00 0.00 C ATOM 327 O ARG A 39 88.961 -4.063 -4.167 1.00 0.00 O ATOM 328 CB ARG A 39 87.964 -2.571 -6.300 1.00 0.00 C ATOM 329 CG ARG A 39 86.509 -2.822 -5.936 1.00 0.00 C ATOM 330 CD ARG A 39 85.577 -2.515 -7.098 1.00 0.00 C ATOM 331 NE ARG A 39 84.536 -1.561 -6.727 1.00 0.00 N ATOM 332 CZ ARG A 39 83.585 -1.140 -7.558 1.00 0.00 C ATOM 333 NH1 ARG A 39 83.538 -1.588 -8.806 1.00 0.00 N ATOM 334 NH2 ARG A 39 82.676 -0.269 -7.140 1.00 0.00 N ATOM 0 H ARG A 39 89.352 0.041 -5.679 1.00 0.00 H new ATOM 0 HA ARG A 39 88.093 -1.369 -4.513 1.00 0.00 H new ATOM 0 HB2 ARG A 39 88.004 -1.943 -7.190 1.00 0.00 H new ATOM 0 HB3 ARG A 39 88.435 -3.520 -6.557 1.00 0.00 H new ATOM 0 HG2 ARG A 39 86.384 -3.862 -5.634 1.00 0.00 H new ATOM 0 HG3 ARG A 39 86.237 -2.206 -5.079 1.00 0.00 H new ATOM 0 HD2 ARG A 39 86.155 -2.115 -7.931 1.00 0.00 H new ATOM 0 HD3 ARG A 39 85.115 -3.439 -7.446 1.00 0.00 H new ATOM 0 HE ARG A 39 84.537 -1.195 -5.775 1.00 0.00 H new ATOM 0 HH11 ARG A 39 84.233 -2.259 -9.134 1.00 0.00 H new ATOM 0 HH12 ARG A 39 82.807 -1.262 -9.438 1.00 0.00 H new ATOM 0 HH21 ARG A 39 82.706 0.079 -6.181 1.00 0.00 H new ATOM 0 HH22 ARG A 39 81.948 0.053 -7.777 1.00 0.00 H new ATOM 348 N SER A 40 90.692 -2.658 -3.871 1.00 0.00 N ATOM 349 CA SER A 40 91.437 -3.629 -3.084 1.00 0.00 C ATOM 350 C SER A 40 92.582 -3.016 -2.275 1.00 0.00 C ATOM 351 O SER A 40 93.468 -3.744 -1.826 1.00 0.00 O ATOM 352 CB SER A 40 91.979 -4.737 -3.989 1.00 0.00 C ATOM 353 OG SER A 40 93.085 -4.283 -4.749 1.00 0.00 O ATOM 0 H SER A 40 91.159 -1.761 -4.005 1.00 0.00 H new ATOM 0 HA SER A 40 90.731 -4.040 -2.362 1.00 0.00 H new ATOM 0 HB2 SER A 40 92.278 -5.592 -3.382 1.00 0.00 H new ATOM 0 HB3 SER A 40 91.191 -5.081 -4.659 1.00 0.00 H new ATOM 0 HG SER A 40 92.782 -3.620 -5.404 1.00 0.00 H new ATOM 359 N LEU A 41 92.576 -1.695 -2.080 1.00 0.00 N ATOM 360 CA LEU A 41 93.625 -1.039 -1.305 1.00 0.00 C ATOM 361 C LEU A 41 94.907 -0.875 -2.114 1.00 0.00 C ATOM 362 O LEU A 41 95.840 -0.201 -1.674 1.00 0.00 O ATOM 363 CB LEU A 41 93.914 -1.815 -0.016 1.00 0.00 C ATOM 364 CG LEU A 41 92.679 -2.414 0.665 1.00 0.00 C ATOM 365 CD1 LEU A 41 92.807 -3.926 0.784 1.00 0.00 C ATOM 366 CD2 LEU A 41 92.464 -1.794 2.032 1.00 0.00 C ATOM 0 H LEU A 41 91.862 -1.065 -2.446 1.00 0.00 H new ATOM 0 HA LEU A 41 93.261 -0.045 -1.047 1.00 0.00 H new ATOM 0 HB2 LEU A 41 94.613 -2.620 -0.242 1.00 0.00 H new ATOM 0 HB3 LEU A 41 94.412 -1.149 0.688 1.00 0.00 H new ATOM 0 HG LEU A 41 91.811 -2.190 0.044 1.00 0.00 H new ATOM 0 HD11 LEU A 41 91.919 -4.329 1.270 1.00 0.00 H new ATOM 0 HD12 LEU A 41 92.906 -4.362 -0.210 1.00 0.00 H new ATOM 0 HD13 LEU A 41 93.688 -4.171 1.377 1.00 0.00 H new ATOM 0 HD21 LEU A 41 91.582 -2.234 2.497 1.00 0.00 H new ATOM 0 HD22 LEU A 41 93.336 -1.982 2.658 1.00 0.00 H new ATOM 0 HD23 LEU A 41 92.319 -0.719 1.925 1.00 0.00 H new ATOM 378 N SER A 42 94.952 -1.467 -3.308 1.00 0.00 N ATOM 379 CA SER A 42 96.125 -1.345 -4.163 1.00 0.00 C ATOM 380 C SER A 42 96.467 0.130 -4.363 1.00 0.00 C ATOM 381 O SER A 42 97.606 0.481 -4.671 1.00 0.00 O ATOM 382 CB SER A 42 95.877 -2.017 -5.515 1.00 0.00 C ATOM 383 OG SER A 42 96.099 -3.415 -5.438 1.00 0.00 O ATOM 0 H SER A 42 94.196 -2.030 -3.699 1.00 0.00 H new ATOM 0 HA SER A 42 96.965 -1.845 -3.680 1.00 0.00 H new ATOM 0 HB2 SER A 42 94.854 -1.825 -5.838 1.00 0.00 H new ATOM 0 HB3 SER A 42 96.535 -1.582 -6.267 1.00 0.00 H new ATOM 0 HG SER A 42 95.257 -3.869 -5.225 1.00 0.00 H new ATOM 389 N GLY A 43 95.463 0.985 -4.177 1.00 0.00 N ATOM 390 CA GLY A 43 95.646 2.405 -4.317 1.00 0.00 C ATOM 391 C GLY A 43 94.775 3.160 -3.350 1.00 0.00 C ATOM 392 O GLY A 43 95.253 3.704 -2.355 1.00 0.00 O ATOM 0 H GLY A 43 94.514 0.705 -3.928 1.00 0.00 H new ATOM 0 HA2 GLY A 43 96.692 2.659 -4.144 1.00 0.00 H new ATOM 0 HA3 GLY A 43 95.409 2.707 -5.337 1.00 0.00 H new ATOM 396 N CYS A 44 93.486 3.162 -3.643 1.00 0.00 N ATOM 397 CA CYS A 44 92.495 3.841 -2.792 1.00 0.00 C ATOM 398 C CYS A 44 92.886 5.305 -2.546 1.00 0.00 C ATOM 399 O CYS A 44 93.881 5.575 -1.875 1.00 0.00 O ATOM 400 CB CYS A 44 92.356 3.104 -1.461 1.00 0.00 C ATOM 401 SG CYS A 44 90.780 3.414 -0.612 1.00 0.00 S ATOM 0 H CYS A 44 93.090 2.703 -4.463 1.00 0.00 H new ATOM 0 HA CYS A 44 91.537 3.830 -3.311 1.00 0.00 H new ATOM 0 HB2 CYS A 44 92.459 2.033 -1.637 1.00 0.00 H new ATOM 0 HB3 CYS A 44 93.175 3.399 -0.806 1.00 0.00 H new ATOM 0 HG CYS A 44 90.166 2.286 -0.411 1.00 0.00 H new ATOM 406 N PRO A 45 92.116 6.276 -3.095 1.00 0.00 N ATOM 407 CA PRO A 45 92.406 7.703 -2.957 1.00 0.00 C ATOM 408 C PRO A 45 91.612 8.402 -1.863 1.00 0.00 C ATOM 409 O PRO A 45 91.217 9.555 -2.031 1.00 0.00 O ATOM 410 CB PRO A 45 91.951 8.234 -4.310 1.00 0.00 C ATOM 411 CG PRO A 45 90.766 7.384 -4.668 1.00 0.00 C ATOM 412 CD PRO A 45 90.912 6.070 -3.918 1.00 0.00 C ATOM 0 HA PRO A 45 93.448 7.874 -2.687 1.00 0.00 H new ATOM 0 HB2 PRO A 45 91.680 9.288 -4.252 1.00 0.00 H new ATOM 0 HB3 PRO A 45 92.741 8.148 -5.056 1.00 0.00 H new ATOM 0 HG2 PRO A 45 89.837 7.883 -4.392 1.00 0.00 H new ATOM 0 HG3 PRO A 45 90.728 7.211 -5.743 1.00 0.00 H new ATOM 0 HD2 PRO A 45 90.037 5.859 -3.303 1.00 0.00 H new ATOM 0 HD3 PRO A 45 91.032 5.229 -4.601 1.00 0.00 H new ATOM 420 N HIS A 46 91.350 7.719 -0.762 1.00 0.00 N ATOM 421 CA HIS A 46 90.571 8.323 0.310 1.00 0.00 C ATOM 422 C HIS A 46 91.366 8.419 1.626 1.00 0.00 C ATOM 423 O HIS A 46 92.157 9.351 1.792 1.00 0.00 O ATOM 424 CB HIS A 46 89.269 7.551 0.476 1.00 0.00 C ATOM 425 CG HIS A 46 88.667 7.100 -0.819 1.00 0.00 C ATOM 426 ND1 HIS A 46 88.532 5.845 -1.293 1.00 0.00 N flip ATOM 427 CD2 HIS A 46 88.131 7.983 -1.726 1.00 0.00 C flip ATOM 428 CE1 HIS A 46 87.904 5.937 -2.506 1.00 0.00 C flip ATOM 429 NE2 HIS A 46 87.685 7.240 -2.726 1.00 0.00 N flip ATOM 0 H HIS A 46 91.658 6.763 -0.586 1.00 0.00 H new ATOM 0 HA HIS A 46 90.336 9.352 0.038 1.00 0.00 H new ATOM 0 HB2 HIS A 46 89.451 6.679 1.105 1.00 0.00 H new ATOM 0 HB3 HIS A 46 88.549 8.178 1.002 1.00 0.00 H new ATOM 0 HD1 HIS A 46 88.840 4.988 -0.834 1.00 0.00 H new ATOM 0 HD2 HIS A 46 88.084 9.059 -1.640 1.00 0.00 H new ATOM 0 HE1 HIS A 46 87.637 5.119 -3.158 1.00 0.00 H new ATOM 437 N LYS A 47 91.152 7.493 2.577 1.00 0.00 N ATOM 438 CA LYS A 47 91.857 7.536 3.853 1.00 0.00 C ATOM 439 C LYS A 47 91.300 8.652 4.725 1.00 0.00 C ATOM 440 O LYS A 47 91.961 9.663 4.959 1.00 0.00 O ATOM 441 CB LYS A 47 93.364 7.719 3.635 1.00 0.00 C ATOM 442 CG LYS A 47 94.190 6.528 4.093 1.00 0.00 C ATOM 443 CD LYS A 47 95.554 6.506 3.422 1.00 0.00 C ATOM 444 CE LYS A 47 95.998 5.086 3.104 1.00 0.00 C ATOM 445 NZ LYS A 47 97.093 4.631 4.003 1.00 0.00 N ATOM 0 H LYS A 47 90.500 6.715 2.480 1.00 0.00 H new ATOM 0 HA LYS A 47 91.703 6.586 4.365 1.00 0.00 H new ATOM 0 HB2 LYS A 47 93.551 7.896 2.576 1.00 0.00 H new ATOM 0 HB3 LYS A 47 93.695 8.609 4.170 1.00 0.00 H new ATOM 0 HG2 LYS A 47 94.316 6.566 5.175 1.00 0.00 H new ATOM 0 HG3 LYS A 47 93.657 5.605 3.866 1.00 0.00 H new ATOM 0 HD2 LYS A 47 95.518 7.091 2.503 1.00 0.00 H new ATOM 0 HD3 LYS A 47 96.288 6.980 4.073 1.00 0.00 H new ATOM 0 HE2 LYS A 47 95.148 4.411 3.197 1.00 0.00 H new ATOM 0 HE3 LYS A 47 96.334 5.034 2.068 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 97.366 3.659 3.753 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 97.914 5.260 3.896 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 96.765 4.655 4.990 1.00 0.00 H new ATOM 459 N ASP A 48 90.071 8.464 5.199 1.00 0.00 N ATOM 460 CA ASP A 48 89.428 9.465 6.045 1.00 0.00 C ATOM 461 C ASP A 48 88.724 8.814 7.229 1.00 0.00 C ATOM 462 O ASP A 48 87.952 9.463 7.936 1.00 0.00 O ATOM 463 CB ASP A 48 88.431 10.288 5.231 1.00 0.00 C ATOM 464 CG ASP A 48 87.950 11.517 5.976 1.00 0.00 C ATOM 465 OD1 ASP A 48 88.677 12.532 5.977 1.00 0.00 O ATOM 466 OD2 ASP A 48 86.847 11.463 6.556 1.00 0.00 O ATOM 0 H ASP A 48 89.505 7.636 5.014 1.00 0.00 H new ATOM 0 HA ASP A 48 90.204 10.126 6.431 1.00 0.00 H new ATOM 0 HB2 ASP A 48 88.896 10.594 4.294 1.00 0.00 H new ATOM 0 HB3 ASP A 48 87.575 9.665 4.973 1.00 0.00 H new ATOM 471 N ARG A 49 88.981 7.527 7.434 1.00 0.00 N ATOM 472 CA ARG A 49 88.365 6.792 8.540 1.00 0.00 C ATOM 473 C ARG A 49 86.842 6.850 8.478 1.00 0.00 C ATOM 474 O ARG A 49 86.170 7.042 9.491 1.00 0.00 O ATOM 475 CB ARG A 49 88.845 7.344 9.883 1.00 0.00 C ATOM 476 CG ARG A 49 88.450 6.482 11.074 1.00 0.00 C ATOM 477 CD ARG A 49 88.959 7.063 12.383 1.00 0.00 C ATOM 478 NE ARG A 49 87.886 7.223 13.363 1.00 0.00 N ATOM 479 CZ ARG A 49 87.301 6.207 13.994 1.00 0.00 C ATOM 480 NH1 ARG A 49 87.684 4.959 13.756 1.00 0.00 N ATOM 481 NH2 ARG A 49 86.330 6.440 14.866 1.00 0.00 N ATOM 0 H ARG A 49 89.608 6.970 6.853 1.00 0.00 H new ATOM 0 HA ARG A 49 88.670 5.750 8.445 1.00 0.00 H new ATOM 0 HB2 ARG A 49 89.930 7.440 9.859 1.00 0.00 H new ATOM 0 HB3 ARG A 49 88.439 8.346 10.020 1.00 0.00 H new ATOM 0 HG2 ARG A 49 87.364 6.392 11.114 1.00 0.00 H new ATOM 0 HG3 ARG A 49 88.849 5.476 10.943 1.00 0.00 H new ATOM 0 HD2 ARG A 49 89.731 6.412 12.793 1.00 0.00 H new ATOM 0 HD3 ARG A 49 89.425 8.030 12.194 1.00 0.00 H new ATOM 0 HE ARG A 49 87.567 8.168 13.576 1.00 0.00 H new ATOM 0 HH11 ARG A 49 88.431 4.774 13.086 1.00 0.00 H new ATOM 0 HH12 ARG A 49 87.232 4.185 14.243 1.00 0.00 H new ATOM 0 HH21 ARG A 49 86.031 7.397 15.053 1.00 0.00 H new ATOM 0 HH22 ARG A 49 85.881 5.662 15.350 1.00 0.00 H new ATOM 495 N VAL A 50 86.310 6.662 7.286 1.00 0.00 N ATOM 496 CA VAL A 50 84.868 6.662 7.075 1.00 0.00 C ATOM 497 C VAL A 50 84.525 5.592 6.045 1.00 0.00 C ATOM 498 O VAL A 50 85.365 5.244 5.216 1.00 0.00 O ATOM 499 CB VAL A 50 84.327 8.043 6.614 1.00 0.00 C ATOM 500 CG1 VAL A 50 83.219 8.520 7.543 1.00 0.00 C ATOM 501 CG2 VAL A 50 85.436 9.086 6.544 1.00 0.00 C ATOM 0 H VAL A 50 86.857 6.506 6.439 1.00 0.00 H new ATOM 0 HA VAL A 50 84.388 6.446 8.030 1.00 0.00 H new ATOM 0 HB VAL A 50 83.921 7.917 5.610 1.00 0.00 H new ATOM 0 HG11 VAL A 50 82.852 9.489 7.204 1.00 0.00 H new ATOM 0 HG12 VAL A 50 82.401 7.799 7.534 1.00 0.00 H new ATOM 0 HG13 VAL A 50 83.609 8.614 8.556 1.00 0.00 H new ATOM 0 HG21 VAL A 50 85.019 10.039 6.218 1.00 0.00 H new ATOM 0 HG22 VAL A 50 85.886 9.205 7.530 1.00 0.00 H new ATOM 0 HG23 VAL A 50 86.197 8.761 5.834 1.00 0.00 H new ATOM 511 N PRO A 51 83.305 5.029 6.086 1.00 0.00 N ATOM 512 CA PRO A 51 82.887 3.983 5.160 1.00 0.00 C ATOM 513 C PRO A 51 83.468 4.166 3.757 1.00 0.00 C ATOM 514 O PRO A 51 84.171 3.289 3.262 1.00 0.00 O ATOM 515 CB PRO A 51 81.353 4.091 5.156 1.00 0.00 C ATOM 516 CG PRO A 51 81.002 5.128 6.186 1.00 0.00 C ATOM 517 CD PRO A 51 82.233 5.340 7.027 1.00 0.00 C ATOM 0 HA PRO A 51 83.245 3.001 5.468 1.00 0.00 H new ATOM 0 HB2 PRO A 51 80.986 4.381 4.171 1.00 0.00 H new ATOM 0 HB3 PRO A 51 80.895 3.132 5.398 1.00 0.00 H new ATOM 0 HG2 PRO A 51 80.695 6.059 5.709 1.00 0.00 H new ATOM 0 HG3 PRO A 51 80.166 4.794 6.801 1.00 0.00 H new ATOM 0 HD2 PRO A 51 82.301 6.362 7.399 1.00 0.00 H new ATOM 0 HD3 PRO A 51 82.251 4.683 7.896 1.00 0.00 H new ATOM 525 N PRO A 52 83.193 5.309 3.099 1.00 0.00 N ATOM 526 CA PRO A 52 83.699 5.586 1.748 1.00 0.00 C ATOM 527 C PRO A 52 85.152 6.066 1.720 1.00 0.00 C ATOM 528 O PRO A 52 85.416 7.203 1.334 1.00 0.00 O ATOM 529 CB PRO A 52 82.770 6.700 1.272 1.00 0.00 C ATOM 530 CG PRO A 52 82.437 7.451 2.512 1.00 0.00 C ATOM 531 CD PRO A 52 82.370 6.425 3.613 1.00 0.00 C ATOM 0 HA PRO A 52 83.703 4.689 1.129 1.00 0.00 H new ATOM 0 HB2 PRO A 52 83.259 7.340 0.538 1.00 0.00 H new ATOM 0 HB3 PRO A 52 81.875 6.297 0.798 1.00 0.00 H new ATOM 0 HG2 PRO A 52 83.194 8.205 2.727 1.00 0.00 H new ATOM 0 HG3 PRO A 52 81.487 7.974 2.408 1.00 0.00 H new ATOM 0 HD2 PRO A 52 82.766 6.816 4.550 1.00 0.00 H new ATOM 0 HD3 PRO A 52 81.344 6.111 3.806 1.00 0.00 H new ATOM 539 N GLU A 53 86.096 5.204 2.109 1.00 0.00 N ATOM 540 CA GLU A 53 87.505 5.573 2.110 1.00 0.00 C ATOM 541 C GLU A 53 88.424 4.350 2.186 1.00 0.00 C ATOM 542 O GLU A 53 88.657 3.673 1.196 1.00 0.00 O ATOM 543 CB GLU A 53 87.788 6.527 3.280 1.00 0.00 C ATOM 544 CG GLU A 53 87.343 7.962 3.034 1.00 0.00 C ATOM 545 CD GLU A 53 86.026 8.295 3.707 1.00 0.00 C ATOM 546 OE1 GLU A 53 85.299 7.354 4.084 1.00 0.00 O ATOM 547 OE2 GLU A 53 85.717 9.496 3.844 1.00 0.00 O ATOM 0 H GLU A 53 85.907 4.253 2.425 1.00 0.00 H new ATOM 0 HA GLU A 53 87.718 6.075 1.166 1.00 0.00 H new ATOM 0 HB2 GLU A 53 87.286 6.150 4.171 1.00 0.00 H new ATOM 0 HB3 GLU A 53 88.858 6.521 3.489 1.00 0.00 H new ATOM 0 HG2 GLU A 53 88.113 8.643 3.397 1.00 0.00 H new ATOM 0 HG3 GLU A 53 87.249 8.129 1.961 1.00 0.00 H new ATOM 554 N ILE A 54 88.950 4.096 3.369 1.00 0.00 N ATOM 555 CA ILE A 54 89.848 2.966 3.616 1.00 0.00 C ATOM 556 C ILE A 54 89.968 2.751 5.116 1.00 0.00 C ATOM 557 O ILE A 54 91.009 2.328 5.624 1.00 0.00 O ATOM 558 CB ILE A 54 91.272 3.136 3.017 1.00 0.00 C ATOM 559 CG1 ILE A 54 91.456 4.517 2.383 1.00 0.00 C ATOM 560 CG2 ILE A 54 91.558 2.032 2.006 1.00 0.00 C ATOM 561 CD1 ILE A 54 92.819 4.722 1.761 1.00 0.00 C ATOM 0 H ILE A 54 88.770 4.666 4.195 1.00 0.00 H new ATOM 0 HA ILE A 54 89.404 2.107 3.113 1.00 0.00 H new ATOM 0 HB ILE A 54 91.990 3.055 3.833 1.00 0.00 H new ATOM 0 HG12 ILE A 54 90.692 4.661 1.619 1.00 0.00 H new ATOM 0 HG13 ILE A 54 91.295 5.281 3.144 1.00 0.00 H new ATOM 0 HG21 ILE A 54 92.559 2.165 1.595 1.00 0.00 H new ATOM 0 HG22 ILE A 54 91.494 1.062 2.499 1.00 0.00 H new ATOM 0 HG23 ILE A 54 90.826 2.079 1.200 1.00 0.00 H new ATOM 0 HD11 ILE A 54 92.876 5.722 1.332 1.00 0.00 H new ATOM 0 HD12 ILE A 54 93.588 4.610 2.525 1.00 0.00 H new ATOM 0 HD13 ILE A 54 92.976 3.981 0.977 1.00 0.00 H new ATOM 573 N LEU A 55 88.898 3.098 5.823 1.00 0.00 N ATOM 574 CA LEU A 55 88.858 2.986 7.276 1.00 0.00 C ATOM 575 C LEU A 55 89.336 1.617 7.730 1.00 0.00 C ATOM 576 O LEU A 55 89.954 1.472 8.780 1.00 0.00 O ATOM 577 CB LEU A 55 87.440 3.255 7.795 1.00 0.00 C ATOM 578 CG LEU A 55 86.418 2.148 7.517 1.00 0.00 C ATOM 579 CD1 LEU A 55 85.165 2.354 8.356 1.00 0.00 C ATOM 580 CD2 LEU A 55 86.071 2.102 6.034 1.00 0.00 C ATOM 0 H LEU A 55 88.040 3.462 5.409 1.00 0.00 H new ATOM 0 HA LEU A 55 89.531 3.736 7.691 1.00 0.00 H new ATOM 0 HB2 LEU A 55 87.490 3.418 8.872 1.00 0.00 H new ATOM 0 HB3 LEU A 55 87.078 4.181 7.349 1.00 0.00 H new ATOM 0 HG LEU A 55 86.862 1.192 7.795 1.00 0.00 H new ATOM 0 HD11 LEU A 55 84.451 1.558 8.145 1.00 0.00 H new ATOM 0 HD12 LEU A 55 85.428 2.334 9.414 1.00 0.00 H new ATOM 0 HD13 LEU A 55 84.718 3.317 8.111 1.00 0.00 H new ATOM 0 HD21 LEU A 55 85.344 1.310 5.855 1.00 0.00 H new ATOM 0 HD22 LEU A 55 85.647 3.059 5.730 1.00 0.00 H new ATOM 0 HD23 LEU A 55 86.973 1.904 5.455 1.00 0.00 H new