USER MOD reduce.3.24.130724 H: found=0, std=0, add=271, rem=0, adj=11 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 30 HIS : no HD1:sc= -16! C(o=-14!,f=-17!) USER MOD Set 1.2: A 40 SER OG : rot -65:sc= 1.41 USER MOD Set 1.3: A 42 SER OG : rot -97:sc= 0.179 USER MOD Set 2.1: A 28 THR OG1 : rot 180:sc= -1.6 USER MOD Set 2.2: A 37 HIS : no HD1:sc= -4.66! C(o=-6.3!,f=-9.9!) USER MOD Set 3.1: A 20 CYS SG : rot -166:sc= -5.08! USER MOD Set 3.2: A 25 CYS SG : rot 94:sc= -0.952 USER MOD Set 3.3: A 38 HIS : no HD1:sc= -8.23! C(o=-20!,f=-26!) USER MOD Set 3.4: A 44 CYS SG : rot -8:sc= -4.17! USER MOD Set 3.5: A 46 HIS :FLIP no HD1:sc= -2.03! C(o=-28!,f=-20!) USER MOD Single : A 19 LYS NZ :NH3+ -154:sc= -0.182 (180deg=-0.68) USER MOD Single : A 22 THR OG1 : rot -134:sc= -0.3 USER MOD Single : A 32 THR OG1 : rot -9:sc= 0.981 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 91.383 -6.769 0.064 1.00 0.00 N ATOM 52 CA LYS A 19 90.782 -5.748 -0.772 1.00 0.00 C ATOM 53 C LYS A 19 90.282 -4.576 0.061 1.00 0.00 C ATOM 54 O LYS A 19 90.299 -4.612 1.290 1.00 0.00 O ATOM 55 CB LYS A 19 89.642 -6.318 -1.615 1.00 0.00 C ATOM 56 CG LYS A 19 90.004 -7.589 -2.368 1.00 0.00 C ATOM 57 CD LYS A 19 90.495 -7.290 -3.777 1.00 0.00 C ATOM 58 CE LYS A 19 89.336 -7.096 -4.740 1.00 0.00 C ATOM 59 NZ LYS A 19 88.490 -8.318 -4.845 1.00 0.00 N ATOM 0 HA LYS A 19 91.559 -5.386 -1.445 1.00 0.00 H new ATOM 0 HB2 LYS A 19 88.791 -6.523 -0.965 1.00 0.00 H new ATOM 0 HB3 LYS A 19 89.321 -5.562 -2.332 1.00 0.00 H new ATOM 0 HG2 LYS A 19 90.777 -8.128 -1.820 1.00 0.00 H new ATOM 0 HG3 LYS A 19 89.133 -8.243 -2.417 1.00 0.00 H new ATOM 0 HD2 LYS A 19 91.114 -6.393 -3.765 1.00 0.00 H new ATOM 0 HD3 LYS A 19 91.126 -8.108 -4.125 1.00 0.00 H new ATOM 0 HE2 LYS A 19 88.724 -6.258 -4.407 1.00 0.00 H new ATOM 0 HE3 LYS A 19 89.723 -6.836 -5.726 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 88.015 -8.333 -5.770 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 89.088 -9.163 -4.750 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 87.776 -8.312 -4.089 1.00 0.00 H new ATOM 73 N CYS A 20 89.857 -3.534 -0.634 1.00 0.00 N ATOM 74 CA CYS A 20 89.370 -2.310 -0.005 1.00 0.00 C ATOM 75 C CYS A 20 87.873 -2.046 -0.240 1.00 0.00 C ATOM 76 O CYS A 20 87.484 -0.906 -0.492 1.00 0.00 O ATOM 77 CB CYS A 20 90.163 -1.140 -0.564 1.00 0.00 C ATOM 78 SG CYS A 20 89.873 0.432 0.304 1.00 0.00 S ATOM 0 H CYS A 20 89.839 -3.510 -1.654 1.00 0.00 H new ATOM 0 HA CYS A 20 89.503 -2.426 1.071 1.00 0.00 H new ATOM 0 HB2 CYS A 20 91.225 -1.379 -0.517 1.00 0.00 H new ATOM 0 HB3 CYS A 20 89.911 -1.014 -1.617 1.00 0.00 H new ATOM 0 HG CYS A 20 90.345 1.413 -0.406 1.00 0.00 H new ATOM 83 N PRO A 21 87.003 -3.065 -0.174 1.00 0.00 N ATOM 84 CA PRO A 21 85.572 -2.875 -0.396 1.00 0.00 C ATOM 85 C PRO A 21 84.801 -2.546 0.881 1.00 0.00 C ATOM 86 O PRO A 21 84.178 -3.426 1.471 1.00 0.00 O ATOM 87 CB PRO A 21 85.155 -4.242 -0.917 1.00 0.00 C ATOM 88 CG PRO A 21 86.003 -5.188 -0.135 1.00 0.00 C ATOM 89 CD PRO A 21 87.318 -4.479 0.100 1.00 0.00 C ATOM 0 HA PRO A 21 85.365 -2.037 -1.061 1.00 0.00 H new ATOM 0 HB2 PRO A 21 84.093 -4.427 -0.754 1.00 0.00 H new ATOM 0 HB3 PRO A 21 85.334 -4.335 -1.988 1.00 0.00 H new ATOM 0 HG2 PRO A 21 85.526 -5.448 0.810 1.00 0.00 H new ATOM 0 HG3 PRO A 21 86.155 -6.118 -0.682 1.00 0.00 H new ATOM 0 HD2 PRO A 21 87.673 -4.620 1.121 1.00 0.00 H new ATOM 0 HD3 PRO A 21 88.099 -4.852 -0.563 1.00 0.00 H new ATOM 97 N THR A 22 84.822 -1.282 1.304 1.00 0.00 N ATOM 98 CA THR A 22 84.086 -0.897 2.507 1.00 0.00 C ATOM 99 C THR A 22 82.730 -0.323 2.120 1.00 0.00 C ATOM 100 O THR A 22 82.567 0.214 1.024 1.00 0.00 O ATOM 101 CB THR A 22 84.865 0.120 3.352 1.00 0.00 C ATOM 102 OG1 THR A 22 83.990 0.850 4.198 1.00 0.00 O ATOM 103 CG2 THR A 22 85.657 1.110 2.533 1.00 0.00 C ATOM 0 H THR A 22 85.327 -0.524 0.845 1.00 0.00 H new ATOM 0 HA THR A 22 83.947 -1.792 3.114 1.00 0.00 H new ATOM 0 HB THR A 22 85.568 -0.475 3.935 1.00 0.00 H new ATOM 0 HG1 THR A 22 84.209 1.804 4.150 1.00 0.00 H new ATOM 0 HG21 THR A 22 86.181 1.796 3.198 1.00 0.00 H new ATOM 0 HG22 THR A 22 86.382 0.576 1.918 1.00 0.00 H new ATOM 0 HG23 THR A 22 84.981 1.673 1.890 1.00 0.00 H new ATOM 111 N PRO A 23 81.730 -0.437 3.010 1.00 0.00 N ATOM 112 CA PRO A 23 80.385 0.074 2.744 1.00 0.00 C ATOM 113 C PRO A 23 80.410 1.467 2.127 1.00 0.00 C ATOM 114 O PRO A 23 79.476 1.866 1.432 1.00 0.00 O ATOM 115 CB PRO A 23 79.753 0.109 4.134 1.00 0.00 C ATOM 116 CG PRO A 23 80.420 -0.998 4.875 1.00 0.00 C ATOM 117 CD PRO A 23 81.827 -1.074 4.339 1.00 0.00 C ATOM 0 HA PRO A 23 79.840 -0.540 2.027 1.00 0.00 H new ATOM 0 HB2 PRO A 23 79.919 1.070 4.622 1.00 0.00 H new ATOM 0 HB3 PRO A 23 78.674 -0.040 4.084 1.00 0.00 H new ATOM 0 HG2 PRO A 23 80.422 -0.803 5.947 1.00 0.00 H new ATOM 0 HG3 PRO A 23 79.894 -1.941 4.723 1.00 0.00 H new ATOM 0 HD2 PRO A 23 82.530 -0.548 4.985 1.00 0.00 H new ATOM 0 HD3 PRO A 23 82.172 -2.105 4.265 1.00 0.00 H new ATOM 125 N GLY A 24 81.487 2.204 2.386 1.00 0.00 N ATOM 126 CA GLY A 24 81.610 3.542 1.850 1.00 0.00 C ATOM 127 C GLY A 24 82.530 3.631 0.639 1.00 0.00 C ATOM 128 O GLY A 24 82.138 4.190 -0.385 1.00 0.00 O ATOM 0 H GLY A 24 82.274 1.896 2.957 1.00 0.00 H new ATOM 0 HA2 GLY A 24 80.621 3.905 1.572 1.00 0.00 H new ATOM 0 HA3 GLY A 24 81.985 4.204 2.630 1.00 0.00 H new ATOM 132 N CYS A 25 83.762 3.100 0.740 1.00 0.00 N ATOM 133 CA CYS A 25 84.688 3.176 -0.392 1.00 0.00 C ATOM 134 C CYS A 25 84.014 2.669 -1.662 1.00 0.00 C ATOM 135 O CYS A 25 83.156 1.788 -1.611 1.00 0.00 O ATOM 136 CB CYS A 25 86.010 2.398 -0.184 1.00 0.00 C ATOM 137 SG CYS A 25 87.168 2.725 -1.572 1.00 0.00 S ATOM 0 H CYS A 25 84.127 2.629 1.568 1.00 0.00 H new ATOM 0 HA CYS A 25 84.950 4.230 -0.480 1.00 0.00 H new ATOM 0 HB2 CYS A 25 86.469 2.694 0.759 1.00 0.00 H new ATOM 0 HB3 CYS A 25 85.804 1.330 -0.117 1.00 0.00 H new ATOM 0 HG CYS A 25 87.961 3.705 -1.254 1.00 0.00 H new ATOM 142 N ASP A 26 84.407 3.231 -2.797 1.00 0.00 N ATOM 143 CA ASP A 26 83.840 2.835 -4.077 1.00 0.00 C ATOM 144 C ASP A 26 84.722 1.801 -4.764 1.00 0.00 C ATOM 145 O ASP A 26 84.233 0.794 -5.273 1.00 0.00 O ATOM 146 CB ASP A 26 83.673 4.058 -4.978 1.00 0.00 C ATOM 147 CG ASP A 26 82.896 3.743 -6.241 1.00 0.00 C ATOM 148 OD1 ASP A 26 81.653 3.658 -6.168 1.00 0.00 O ATOM 149 OD2 ASP A 26 83.532 3.582 -7.305 1.00 0.00 O ATOM 0 H ASP A 26 85.116 3.962 -2.857 1.00 0.00 H new ATOM 0 HA ASP A 26 82.863 2.388 -3.894 1.00 0.00 H new ATOM 0 HB2 ASP A 26 83.160 4.845 -4.426 1.00 0.00 H new ATOM 0 HB3 ASP A 26 84.656 4.445 -5.246 1.00 0.00 H new ATOM 154 N GLY A 27 86.023 2.060 -4.782 1.00 0.00 N ATOM 155 CA GLY A 27 86.947 1.147 -5.421 1.00 0.00 C ATOM 156 C GLY A 27 87.190 1.532 -6.855 1.00 0.00 C ATOM 157 O GLY A 27 87.212 0.687 -7.750 1.00 0.00 O ATOM 0 H GLY A 27 86.453 2.886 -4.366 1.00 0.00 H new ATOM 0 HA2 GLY A 27 87.892 1.143 -4.878 1.00 0.00 H new ATOM 0 HA3 GLY A 27 86.549 0.133 -5.377 1.00 0.00 H new ATOM 161 N THR A 28 87.354 2.823 -7.058 1.00 0.00 N ATOM 162 CA THR A 28 87.593 3.381 -8.369 1.00 0.00 C ATOM 163 C THR A 28 88.378 4.691 -8.261 1.00 0.00 C ATOM 164 O THR A 28 88.018 5.577 -7.486 1.00 0.00 O ATOM 165 CB THR A 28 86.253 3.597 -9.084 1.00 0.00 C ATOM 166 OG1 THR A 28 86.115 2.706 -10.175 1.00 0.00 O ATOM 167 CG2 THR A 28 86.044 5.002 -9.613 1.00 0.00 C ATOM 0 H THR A 28 87.325 3.518 -6.312 1.00 0.00 H new ATOM 0 HA THR A 28 88.194 2.684 -8.954 1.00 0.00 H new ATOM 0 HB THR A 28 85.503 3.413 -8.315 1.00 0.00 H new ATOM 0 HG1 THR A 28 85.254 2.860 -10.616 1.00 0.00 H new ATOM 0 HG21 THR A 28 85.072 5.065 -10.103 1.00 0.00 H new ATOM 0 HG22 THR A 28 86.080 5.711 -8.786 1.00 0.00 H new ATOM 0 HG23 THR A 28 86.829 5.241 -10.331 1.00 0.00 H new ATOM 175 N GLY A 29 89.437 4.812 -9.058 1.00 0.00 N ATOM 176 CA GLY A 29 90.245 6.022 -9.049 1.00 0.00 C ATOM 177 C GLY A 29 91.566 5.863 -8.309 1.00 0.00 C ATOM 178 O GLY A 29 92.394 6.757 -8.311 1.00 0.00 O ATOM 0 H GLY A 29 89.751 4.094 -9.711 1.00 0.00 H new ATOM 0 HA2 GLY A 29 90.447 6.322 -10.077 1.00 0.00 H new ATOM 0 HA3 GLY A 29 89.674 6.828 -8.588 1.00 0.00 H new ATOM 182 N HIS A 30 91.793 4.717 -7.703 1.00 0.00 N ATOM 183 CA HIS A 30 93.049 4.484 -6.994 1.00 0.00 C ATOM 184 C HIS A 30 93.410 5.660 -6.098 1.00 0.00 C ATOM 185 O HIS A 30 92.600 6.546 -5.862 1.00 0.00 O ATOM 186 CB HIS A 30 94.124 4.287 -8.034 1.00 0.00 C ATOM 187 CG HIS A 30 95.242 3.347 -7.688 1.00 0.00 C ATOM 188 ND1 HIS A 30 96.500 3.814 -7.399 1.00 0.00 N ATOM 189 CD2 HIS A 30 95.266 1.990 -7.698 1.00 0.00 C ATOM 190 CE1 HIS A 30 97.259 2.743 -7.250 1.00 0.00 C ATOM 191 NE2 HIS A 30 96.555 1.615 -7.421 1.00 0.00 N ATOM 0 H HIS A 30 91.138 3.936 -7.682 1.00 0.00 H new ATOM 0 HA HIS A 30 92.951 3.608 -6.353 1.00 0.00 H new ATOM 0 HB2 HIS A 30 93.650 3.928 -8.948 1.00 0.00 H new ATOM 0 HB3 HIS A 30 94.558 5.261 -8.261 1.00 0.00 H new ATOM 0 HD2 HIS A 30 94.431 1.332 -7.888 1.00 0.00 H new ATOM 0 HE1 HIS A 30 98.314 2.772 -7.019 1.00 0.00 H new ATOM 0 HE2 HIS A 30 96.910 0.661 -7.357 1.00 0.00 H new ATOM 199 N VAL A 31 94.634 5.641 -5.605 1.00 0.00 N ATOM 200 CA VAL A 31 95.150 6.685 -4.715 1.00 0.00 C ATOM 201 C VAL A 31 94.992 8.117 -5.238 1.00 0.00 C ATOM 202 O VAL A 31 94.825 9.032 -4.431 1.00 0.00 O ATOM 203 CB VAL A 31 96.633 6.436 -4.372 1.00 0.00 C ATOM 204 CG1 VAL A 31 97.517 6.642 -5.593 1.00 0.00 C ATOM 205 CG2 VAL A 31 97.073 7.332 -3.225 1.00 0.00 C ATOM 0 H VAL A 31 95.307 4.902 -5.806 1.00 0.00 H new ATOM 0 HA VAL A 31 94.528 6.611 -3.823 1.00 0.00 H new ATOM 0 HB VAL A 31 96.740 5.399 -4.055 1.00 0.00 H new ATOM 0 HG11 VAL A 31 98.557 6.460 -5.324 1.00 0.00 H new ATOM 0 HG12 VAL A 31 97.219 5.948 -6.379 1.00 0.00 H new ATOM 0 HG13 VAL A 31 97.409 7.665 -5.952 1.00 0.00 H new ATOM 0 HG21 VAL A 31 98.122 7.142 -2.997 1.00 0.00 H new ATOM 0 HG22 VAL A 31 96.947 8.376 -3.510 1.00 0.00 H new ATOM 0 HG23 VAL A 31 96.466 7.120 -2.345 1.00 0.00 H new ATOM 215 N THR A 32 95.051 8.347 -6.548 1.00 0.00 N ATOM 216 CA THR A 32 94.922 9.713 -7.045 1.00 0.00 C ATOM 217 C THR A 32 93.955 9.818 -8.215 1.00 0.00 C ATOM 218 O THR A 32 94.000 10.780 -8.977 1.00 0.00 O ATOM 219 CB THR A 32 96.294 10.250 -7.441 1.00 0.00 C ATOM 220 OG1 THR A 32 96.175 11.490 -8.113 1.00 0.00 O ATOM 221 CG2 THR A 32 97.068 9.307 -8.337 1.00 0.00 C ATOM 0 H THR A 32 95.183 7.632 -7.263 1.00 0.00 H new ATOM 0 HA THR A 32 94.509 10.317 -6.238 1.00 0.00 H new ATOM 0 HB THR A 32 96.841 10.365 -6.505 1.00 0.00 H new ATOM 0 HG1 THR A 32 95.232 11.665 -8.313 1.00 0.00 H new ATOM 0 HG21 THR A 32 98.034 9.748 -8.582 1.00 0.00 H new ATOM 0 HG22 THR A 32 97.222 8.359 -7.821 1.00 0.00 H new ATOM 0 HG23 THR A 32 96.506 9.133 -9.254 1.00 0.00 H new ATOM 229 N GLY A 33 93.059 8.847 -8.349 1.00 0.00 N ATOM 230 CA GLY A 33 92.101 8.897 -9.430 1.00 0.00 C ATOM 231 C GLY A 33 92.756 8.749 -10.782 1.00 0.00 C ATOM 232 O GLY A 33 92.153 9.057 -11.809 1.00 0.00 O ATOM 0 H GLY A 33 92.981 8.036 -7.735 1.00 0.00 H new ATOM 0 HA2 GLY A 33 91.364 8.105 -9.297 1.00 0.00 H new ATOM 0 HA3 GLY A 33 91.562 9.843 -9.391 1.00 0.00 H new ATOM 236 N LEU A 34 94.000 8.283 -10.785 1.00 0.00 N ATOM 237 CA LEU A 34 94.737 8.122 -12.033 1.00 0.00 C ATOM 238 C LEU A 34 94.990 6.669 -12.364 1.00 0.00 C ATOM 239 O LEU A 34 95.708 6.367 -13.321 1.00 0.00 O ATOM 240 CB LEU A 34 96.058 8.866 -11.970 1.00 0.00 C ATOM 241 CG LEU A 34 95.907 10.281 -11.468 1.00 0.00 C ATOM 242 CD1 LEU A 34 97.220 10.802 -10.901 1.00 0.00 C ATOM 243 CD2 LEU A 34 95.396 11.192 -12.573 1.00 0.00 C ATOM 0 H LEU A 34 94.515 8.013 -9.947 1.00 0.00 H new ATOM 0 HA LEU A 34 94.116 8.542 -12.824 1.00 0.00 H new ATOM 0 HB2 LEU A 34 96.744 8.325 -11.318 1.00 0.00 H new ATOM 0 HB3 LEU A 34 96.508 8.883 -12.963 1.00 0.00 H new ATOM 0 HG LEU A 34 95.172 10.277 -10.663 1.00 0.00 H new ATOM 0 HD11 LEU A 34 97.083 11.824 -10.546 1.00 0.00 H new ATOM 0 HD12 LEU A 34 97.535 10.169 -10.071 1.00 0.00 H new ATOM 0 HD13 LEU A 34 97.984 10.787 -11.679 1.00 0.00 H new ATOM 0 HD21 LEU A 34 95.294 12.207 -12.190 1.00 0.00 H new ATOM 0 HD22 LEU A 34 96.101 11.187 -13.404 1.00 0.00 H new ATOM 0 HD23 LEU A 34 94.426 10.836 -12.919 1.00 0.00 H new ATOM 255 N TYR A 35 94.411 5.760 -11.590 1.00 0.00 N ATOM 256 CA TYR A 35 94.618 4.343 -11.866 1.00 0.00 C ATOM 257 C TYR A 35 93.294 3.679 -12.202 1.00 0.00 C ATOM 258 O TYR A 35 92.228 4.227 -11.918 1.00 0.00 O ATOM 259 CB TYR A 35 95.272 3.637 -10.682 1.00 0.00 C ATOM 260 CG TYR A 35 96.579 4.248 -10.224 1.00 0.00 C ATOM 261 CD1 TYR A 35 96.660 5.591 -9.906 1.00 0.00 C ATOM 262 CD2 TYR A 35 97.732 3.482 -10.114 1.00 0.00 C ATOM 263 CE1 TYR A 35 97.848 6.160 -9.498 1.00 0.00 C ATOM 264 CE2 TYR A 35 98.924 4.041 -9.705 1.00 0.00 C ATOM 265 CZ TYR A 35 98.977 5.381 -9.400 1.00 0.00 C ATOM 266 OH TYR A 35 100.164 5.944 -8.992 1.00 0.00 O ATOM 0 H TYR A 35 93.813 5.967 -10.790 1.00 0.00 H new ATOM 0 HA TYR A 35 95.290 4.261 -12.720 1.00 0.00 H new ATOM 0 HB2 TYR A 35 94.574 3.638 -9.845 1.00 0.00 H new ATOM 0 HB3 TYR A 35 95.448 2.595 -10.950 1.00 0.00 H new ATOM 0 HD1 TYR A 35 95.776 6.207 -9.979 1.00 0.00 H new ATOM 0 HD2 TYR A 35 97.694 2.429 -10.353 1.00 0.00 H new ATOM 0 HE1 TYR A 35 97.892 7.212 -9.257 1.00 0.00 H new ATOM 0 HE2 TYR A 35 99.811 3.430 -9.625 1.00 0.00 H new ATOM 0 HH TYR A 35 100.863 5.257 -8.975 1.00 0.00 H new ATOM 276 N PRO A 36 93.325 2.487 -12.809 1.00 0.00 N ATOM 277 CA PRO A 36 92.102 1.776 -13.152 1.00 0.00 C ATOM 278 C PRO A 36 91.409 1.229 -11.908 1.00 0.00 C ATOM 279 O PRO A 36 90.943 0.088 -11.909 1.00 0.00 O ATOM 280 CB PRO A 36 92.585 0.639 -14.051 1.00 0.00 C ATOM 281 CG PRO A 36 93.999 0.404 -13.644 1.00 0.00 C ATOM 282 CD PRO A 36 94.536 1.738 -13.200 1.00 0.00 C ATOM 0 HA PRO A 36 91.367 2.419 -13.636 1.00 0.00 H new ATOM 0 HB2 PRO A 36 91.980 -0.257 -13.914 1.00 0.00 H new ATOM 0 HB3 PRO A 36 92.517 0.912 -15.104 1.00 0.00 H new ATOM 0 HG2 PRO A 36 94.055 -0.326 -12.837 1.00 0.00 H new ATOM 0 HG3 PRO A 36 94.582 0.007 -14.475 1.00 0.00 H new ATOM 0 HD2 PRO A 36 95.230 1.633 -12.366 1.00 0.00 H new ATOM 0 HD3 PRO A 36 95.076 2.240 -14.003 1.00 0.00 H new ATOM 290 N HIS A 37 91.363 2.046 -10.840 1.00 0.00 N ATOM 291 CA HIS A 37 90.753 1.663 -9.579 1.00 0.00 C ATOM 292 C HIS A 37 91.784 1.032 -8.682 1.00 0.00 C ATOM 293 O HIS A 37 92.958 0.945 -9.030 1.00 0.00 O ATOM 294 CB HIS A 37 89.568 0.704 -9.751 1.00 0.00 C ATOM 295 CG HIS A 37 88.701 0.999 -10.934 1.00 0.00 C ATOM 296 ND1 HIS A 37 88.044 0.001 -11.611 1.00 0.00 N ATOM 297 CD2 HIS A 37 88.423 2.186 -11.517 1.00 0.00 C ATOM 298 CE1 HIS A 37 87.385 0.599 -12.587 1.00 0.00 C ATOM 299 NE2 HIS A 37 87.583 1.926 -12.570 1.00 0.00 N ATOM 0 H HIS A 37 91.752 2.989 -10.840 1.00 0.00 H new ATOM 0 HA HIS A 37 90.364 2.576 -9.129 1.00 0.00 H new ATOM 0 HB2 HIS A 37 89.949 -0.313 -9.840 1.00 0.00 H new ATOM 0 HB3 HIS A 37 88.956 0.737 -8.850 1.00 0.00 H new ATOM 0 HD2 HIS A 37 88.792 3.154 -11.212 1.00 0.00 H new ATOM 0 HE1 HIS A 37 86.766 0.085 -13.307 1.00 0.00 H new ATOM 0 HE2 HIS A 37 87.186 2.609 -13.215 1.00 0.00 H new ATOM 307 N HIS A 38 91.337 0.584 -7.534 1.00 0.00 N ATOM 308 CA HIS A 38 92.226 -0.061 -6.581 1.00 0.00 C ATOM 309 C HIS A 38 91.574 -1.287 -5.967 1.00 0.00 C ATOM 310 O HIS A 38 92.132 -2.383 -6.009 1.00 0.00 O ATOM 311 CB HIS A 38 92.660 0.909 -5.483 1.00 0.00 C ATOM 312 CG HIS A 38 91.535 1.474 -4.670 1.00 0.00 C ATOM 313 ND1 HIS A 38 90.902 2.657 -4.963 1.00 0.00 N ATOM 314 CD2 HIS A 38 90.949 1.003 -3.540 1.00 0.00 C ATOM 315 CE1 HIS A 38 89.966 2.870 -4.016 1.00 0.00 C ATOM 316 NE2 HIS A 38 89.957 1.887 -3.120 1.00 0.00 N ATOM 0 H HIS A 38 90.365 0.651 -7.231 1.00 0.00 H new ATOM 0 HA HIS A 38 93.113 -0.379 -7.129 1.00 0.00 H new ATOM 0 HB2 HIS A 38 93.351 0.395 -4.815 1.00 0.00 H new ATOM 0 HB3 HIS A 38 93.210 1.732 -5.940 1.00 0.00 H new ATOM 0 HD2 HIS A 38 91.212 0.082 -3.041 1.00 0.00 H new ATOM 0 HE1 HIS A 38 89.309 3.727 -3.989 1.00 0.00 H new ATOM 0 HE2 HIS A 38 89.354 1.799 -2.302 1.00 0.00 H new ATOM 324 N ARG A 39 90.392 -1.096 -5.392 1.00 0.00 N ATOM 325 CA ARG A 39 89.658 -2.182 -4.755 1.00 0.00 C ATOM 326 C ARG A 39 90.585 -3.093 -3.952 1.00 0.00 C ATOM 327 O ARG A 39 90.280 -4.268 -3.757 1.00 0.00 O ATOM 328 CB ARG A 39 88.912 -3.003 -5.808 1.00 0.00 C ATOM 329 CG ARG A 39 88.120 -2.160 -6.792 1.00 0.00 C ATOM 330 CD ARG A 39 87.318 -3.027 -7.749 1.00 0.00 C ATOM 331 NE ARG A 39 87.387 -2.534 -9.123 1.00 0.00 N ATOM 332 CZ ARG A 39 86.734 -3.090 -10.143 1.00 0.00 C ATOM 333 NH1 ARG A 39 85.965 -4.153 -9.947 1.00 0.00 N ATOM 334 NH2 ARG A 39 86.851 -2.579 -11.360 1.00 0.00 N ATOM 0 H ARG A 39 89.919 -0.193 -5.354 1.00 0.00 H new ATOM 0 HA ARG A 39 88.942 -1.736 -4.065 1.00 0.00 H new ATOM 0 HB2 ARG A 39 89.631 -3.609 -6.359 1.00 0.00 H new ATOM 0 HB3 ARG A 39 88.233 -3.692 -5.305 1.00 0.00 H new ATOM 0 HG2 ARG A 39 87.446 -1.499 -6.247 1.00 0.00 H new ATOM 0 HG3 ARG A 39 88.801 -1.524 -7.359 1.00 0.00 H new ATOM 0 HD2 ARG A 39 87.692 -4.050 -7.712 1.00 0.00 H new ATOM 0 HD3 ARG A 39 86.277 -3.056 -7.426 1.00 0.00 H new ATOM 0 HE ARG A 39 87.968 -1.717 -9.312 1.00 0.00 H new ATOM 0 HH11 ARG A 39 85.871 -4.549 -9.012 1.00 0.00 H new ATOM 0 HH12 ARG A 39 85.468 -4.574 -10.732 1.00 0.00 H new ATOM 0 HH21 ARG A 39 87.440 -1.761 -11.515 1.00 0.00 H new ATOM 0 HH22 ARG A 39 86.352 -3.004 -12.142 1.00 0.00 H new ATOM 348 N SER A 40 91.720 -2.557 -3.491 1.00 0.00 N ATOM 349 CA SER A 40 92.665 -3.366 -2.728 1.00 0.00 C ATOM 350 C SER A 40 93.668 -2.532 -1.926 1.00 0.00 C ATOM 351 O SER A 40 94.696 -3.053 -1.499 1.00 0.00 O ATOM 352 CB SER A 40 93.420 -4.307 -3.669 1.00 0.00 C ATOM 353 OG SER A 40 94.155 -3.580 -4.636 1.00 0.00 O ATOM 0 H SER A 40 92.000 -1.586 -3.631 1.00 0.00 H new ATOM 0 HA SER A 40 92.077 -3.934 -2.007 1.00 0.00 H new ATOM 0 HB2 SER A 40 94.097 -4.937 -3.092 1.00 0.00 H new ATOM 0 HB3 SER A 40 92.714 -4.971 -4.168 1.00 0.00 H new ATOM 0 HG SER A 40 93.536 -3.089 -5.216 1.00 0.00 H new ATOM 359 N LEU A 41 93.374 -1.248 -1.714 1.00 0.00 N ATOM 360 CA LEU A 41 94.266 -0.370 -0.944 1.00 0.00 C ATOM 361 C LEU A 41 95.490 0.067 -1.744 1.00 0.00 C ATOM 362 O LEU A 41 95.984 1.178 -1.554 1.00 0.00 O ATOM 363 CB LEU A 41 94.724 -1.045 0.349 1.00 0.00 C ATOM 364 CG LEU A 41 93.616 -1.738 1.141 1.00 0.00 C ATOM 365 CD1 LEU A 41 93.924 -3.218 1.313 1.00 0.00 C ATOM 366 CD2 LEU A 41 93.430 -1.066 2.496 1.00 0.00 C ATOM 0 H LEU A 41 92.530 -0.792 -2.061 1.00 0.00 H new ATOM 0 HA LEU A 41 93.682 0.519 -0.705 1.00 0.00 H new ATOM 0 HB2 LEU A 41 95.491 -1.780 0.106 1.00 0.00 H new ATOM 0 HB3 LEU A 41 95.192 -0.295 0.987 1.00 0.00 H new ATOM 0 HG LEU A 41 92.685 -1.648 0.582 1.00 0.00 H new ATOM 0 HD11 LEU A 41 93.123 -3.693 1.879 1.00 0.00 H new ATOM 0 HD12 LEU A 41 94.004 -3.689 0.333 1.00 0.00 H new ATOM 0 HD13 LEU A 41 94.866 -3.334 1.850 1.00 0.00 H new ATOM 0 HD21 LEU A 41 92.637 -1.572 3.047 1.00 0.00 H new ATOM 0 HD22 LEU A 41 94.360 -1.125 3.062 1.00 0.00 H new ATOM 0 HD23 LEU A 41 93.160 -0.020 2.349 1.00 0.00 H new ATOM 378 N SER A 42 95.984 -0.802 -2.632 1.00 0.00 N ATOM 379 CA SER A 42 97.157 -0.486 -3.450 1.00 0.00 C ATOM 380 C SER A 42 97.131 0.972 -3.897 1.00 0.00 C ATOM 381 O SER A 42 98.173 1.610 -4.048 1.00 0.00 O ATOM 382 CB SER A 42 97.218 -1.406 -4.671 1.00 0.00 C ATOM 383 OG SER A 42 96.077 -1.241 -5.493 1.00 0.00 O ATOM 0 H SER A 42 95.590 -1.727 -2.802 1.00 0.00 H new ATOM 0 HA SER A 42 98.047 -0.645 -2.841 1.00 0.00 H new ATOM 0 HB2 SER A 42 98.118 -1.192 -5.247 1.00 0.00 H new ATOM 0 HB3 SER A 42 97.288 -2.444 -4.345 1.00 0.00 H new ATOM 0 HG SER A 42 95.422 -1.940 -5.287 1.00 0.00 H new ATOM 389 N GLY A 43 95.925 1.493 -4.083 1.00 0.00 N ATOM 390 CA GLY A 43 95.754 2.866 -4.478 1.00 0.00 C ATOM 391 C GLY A 43 94.899 3.608 -3.490 1.00 0.00 C ATOM 392 O GLY A 43 95.405 4.264 -2.581 1.00 0.00 O ATOM 0 H GLY A 43 95.054 0.975 -3.964 1.00 0.00 H new ATOM 0 HA2 GLY A 43 96.728 3.349 -4.557 1.00 0.00 H new ATOM 0 HA3 GLY A 43 95.296 2.910 -5.466 1.00 0.00 H new ATOM 396 N CYS A 44 93.594 3.481 -3.677 1.00 0.00 N ATOM 397 CA CYS A 44 92.602 4.127 -2.805 1.00 0.00 C ATOM 398 C CYS A 44 92.971 5.589 -2.543 1.00 0.00 C ATOM 399 O CYS A 44 93.968 5.868 -1.872 1.00 0.00 O ATOM 400 CB CYS A 44 92.478 3.383 -1.477 1.00 0.00 C ATOM 401 SG CYS A 44 90.903 3.693 -0.613 1.00 0.00 S ATOM 0 H CYS A 44 93.185 2.931 -4.432 1.00 0.00 H new ATOM 0 HA CYS A 44 91.642 4.094 -3.320 1.00 0.00 H new ATOM 0 HB2 CYS A 44 92.579 2.313 -1.658 1.00 0.00 H new ATOM 0 HB3 CYS A 44 93.303 3.675 -0.828 1.00 0.00 H new ATOM 0 HG CYS A 44 90.252 4.639 -1.223 1.00 0.00 H new ATOM 406 N PRO A 45 92.176 6.548 -3.062 1.00 0.00 N ATOM 407 CA PRO A 45 92.436 7.978 -2.891 1.00 0.00 C ATOM 408 C PRO A 45 91.711 8.592 -1.701 1.00 0.00 C ATOM 409 O PRO A 45 91.624 9.813 -1.588 1.00 0.00 O ATOM 410 CB PRO A 45 91.863 8.550 -4.180 1.00 0.00 C ATOM 411 CG PRO A 45 90.678 7.683 -4.477 1.00 0.00 C ATOM 412 CD PRO A 45 90.958 6.327 -3.861 1.00 0.00 C ATOM 0 HA PRO A 45 93.491 8.181 -2.705 1.00 0.00 H new ATOM 0 HB2 PRO A 45 91.571 9.593 -4.057 1.00 0.00 H new ATOM 0 HB3 PRO A 45 92.593 8.516 -4.989 1.00 0.00 H new ATOM 0 HG2 PRO A 45 89.769 8.116 -4.060 1.00 0.00 H new ATOM 0 HG3 PRO A 45 90.525 7.594 -5.552 1.00 0.00 H new ATOM 0 HD2 PRO A 45 90.128 5.991 -3.240 1.00 0.00 H new ATOM 0 HD3 PRO A 45 91.114 5.565 -4.625 1.00 0.00 H new ATOM 420 N HIS A 46 91.168 7.756 -0.833 1.00 0.00 N ATOM 421 CA HIS A 46 90.432 8.238 0.314 1.00 0.00 C ATOM 422 C HIS A 46 91.352 8.385 1.530 1.00 0.00 C ATOM 423 O HIS A 46 91.652 9.502 1.953 1.00 0.00 O ATOM 424 CB HIS A 46 89.286 7.271 0.560 1.00 0.00 C ATOM 425 CG HIS A 46 88.601 6.846 -0.709 1.00 0.00 C ATOM 426 ND1 HIS A 46 88.373 5.602 -1.181 1.00 0.00 N flip ATOM 427 CD2 HIS A 46 88.105 7.763 -1.604 1.00 0.00 C flip ATOM 428 CE1 HIS A 46 87.728 5.740 -2.382 1.00 0.00 C flip ATOM 429 NE2 HIS A 46 87.591 7.054 -2.596 1.00 0.00 N flip ATOM 0 H HIS A 46 91.225 6.740 -0.904 1.00 0.00 H new ATOM 0 HA HIS A 46 90.027 9.233 0.129 1.00 0.00 H new ATOM 0 HB2 HIS A 46 89.665 6.389 1.076 1.00 0.00 H new ATOM 0 HB3 HIS A 46 88.557 7.739 1.222 1.00 0.00 H new ATOM 0 HD2 HIS A 46 88.130 8.839 -1.516 1.00 0.00 H new ATOM 0 HE1 HIS A 46 87.395 4.943 -3.030 1.00 0.00 H new ATOM 0 HE2 HIS A 46 87.146 7.458 -3.420 1.00 0.00 H new ATOM 437 N LYS A 47 91.806 7.257 2.075 1.00 0.00 N ATOM 438 CA LYS A 47 92.715 7.242 3.220 1.00 0.00 C ATOM 439 C LYS A 47 92.224 8.102 4.376 1.00 0.00 C ATOM 440 O LYS A 47 92.906 9.036 4.798 1.00 0.00 O ATOM 441 CB LYS A 47 94.126 7.671 2.798 1.00 0.00 C ATOM 442 CG LYS A 47 94.222 9.101 2.282 1.00 0.00 C ATOM 443 CD LYS A 47 95.653 9.611 2.320 1.00 0.00 C ATOM 444 CE LYS A 47 96.494 9.006 1.207 1.00 0.00 C ATOM 445 NZ LYS A 47 97.169 10.051 0.388 1.00 0.00 N ATOM 0 H LYS A 47 91.554 6.329 1.735 1.00 0.00 H new ATOM 0 HA LYS A 47 92.744 6.213 3.580 1.00 0.00 H new ATOM 0 HB2 LYS A 47 94.796 7.560 3.650 1.00 0.00 H new ATOM 0 HB3 LYS A 47 94.482 6.993 2.022 1.00 0.00 H new ATOM 0 HG2 LYS A 47 93.845 9.146 1.260 1.00 0.00 H new ATOM 0 HG3 LYS A 47 93.587 9.750 2.885 1.00 0.00 H new ATOM 0 HD2 LYS A 47 95.655 10.697 2.229 1.00 0.00 H new ATOM 0 HD3 LYS A 47 96.099 9.371 3.285 1.00 0.00 H new ATOM 0 HE2 LYS A 47 97.244 8.343 1.638 1.00 0.00 H new ATOM 0 HE3 LYS A 47 95.860 8.395 0.565 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 97.732 9.597 -0.359 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 96.453 10.669 -0.045 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 97.794 10.618 0.996 1.00 0.00 H new ATOM 459 N ASP A 48 91.070 7.751 4.930 1.00 0.00 N ATOM 460 CA ASP A 48 90.550 8.474 6.080 1.00 0.00 C ATOM 461 C ASP A 48 90.050 7.479 7.116 1.00 0.00 C ATOM 462 O ASP A 48 89.333 7.835 8.051 1.00 0.00 O ATOM 463 CB ASP A 48 89.447 9.448 5.679 1.00 0.00 C ATOM 464 CG ASP A 48 89.687 10.846 6.215 1.00 0.00 C ATOM 465 OD1 ASP A 48 90.705 11.461 5.833 1.00 0.00 O ATOM 466 OD2 ASP A 48 88.859 11.325 7.017 1.00 0.00 O ATOM 0 H ASP A 48 90.485 6.981 4.606 1.00 0.00 H new ATOM 0 HA ASP A 48 91.355 9.068 6.512 1.00 0.00 H new ATOM 0 HB2 ASP A 48 89.377 9.486 4.592 1.00 0.00 H new ATOM 0 HB3 ASP A 48 88.489 9.080 6.048 1.00 0.00 H new ATOM 471 N ARG A 49 90.446 6.218 6.927 1.00 0.00 N ATOM 472 CA ARG A 49 90.066 5.133 7.828 1.00 0.00 C ATOM 473 C ARG A 49 88.607 5.223 8.261 1.00 0.00 C ATOM 474 O ARG A 49 88.269 4.921 9.404 1.00 0.00 O ATOM 475 CB ARG A 49 90.979 5.113 9.058 1.00 0.00 C ATOM 476 CG ARG A 49 90.729 6.258 10.033 1.00 0.00 C ATOM 477 CD ARG A 49 90.772 5.782 11.477 1.00 0.00 C ATOM 478 NE ARG A 49 91.634 6.623 12.303 1.00 0.00 N ATOM 479 CZ ARG A 49 91.875 6.395 13.592 1.00 0.00 C ATOM 480 NH1 ARG A 49 91.319 5.357 14.206 1.00 0.00 N ATOM 481 NH2 ARG A 49 92.673 7.207 14.271 1.00 0.00 N ATOM 0 H ARG A 49 91.036 5.924 6.149 1.00 0.00 H new ATOM 0 HA ARG A 49 90.185 4.202 7.273 1.00 0.00 H new ATOM 0 HB2 ARG A 49 90.845 4.167 9.582 1.00 0.00 H new ATOM 0 HB3 ARG A 49 92.017 5.150 8.728 1.00 0.00 H new ATOM 0 HG2 ARG A 49 91.479 7.035 9.883 1.00 0.00 H new ATOM 0 HG3 ARG A 49 89.758 6.708 9.826 1.00 0.00 H new ATOM 0 HD2 ARG A 49 89.763 5.781 11.889 1.00 0.00 H new ATOM 0 HD3 ARG A 49 91.130 4.753 11.509 1.00 0.00 H new ATOM 0 HE ARG A 49 92.077 7.432 11.867 1.00 0.00 H new ATOM 0 HH11 ARG A 49 90.703 4.729 13.690 1.00 0.00 H new ATOM 0 HH12 ARG A 49 91.508 5.188 15.194 1.00 0.00 H new ATOM 0 HH21 ARG A 49 93.102 8.007 13.806 1.00 0.00 H new ATOM 0 HH22 ARG A 49 92.858 7.032 15.259 1.00 0.00 H new ATOM 495 N VAL A 50 87.748 5.607 7.330 1.00 0.00 N ATOM 496 CA VAL A 50 86.318 5.704 7.607 1.00 0.00 C ATOM 497 C VAL A 50 85.514 4.988 6.527 1.00 0.00 C ATOM 498 O VAL A 50 85.958 4.863 5.384 1.00 0.00 O ATOM 499 CB VAL A 50 85.833 7.164 7.725 1.00 0.00 C ATOM 500 CG1 VAL A 50 86.170 7.726 9.098 1.00 0.00 C ATOM 501 CG2 VAL A 50 86.428 8.028 6.629 1.00 0.00 C ATOM 0 H VAL A 50 88.012 5.857 6.377 1.00 0.00 H new ATOM 0 HA VAL A 50 86.156 5.222 8.571 1.00 0.00 H new ATOM 0 HB VAL A 50 84.750 7.173 7.604 1.00 0.00 H new ATOM 0 HG11 VAL A 50 85.821 8.757 9.165 1.00 0.00 H new ATOM 0 HG12 VAL A 50 85.681 7.127 9.866 1.00 0.00 H new ATOM 0 HG13 VAL A 50 87.249 7.698 9.248 1.00 0.00 H new ATOM 0 HG21 VAL A 50 86.069 9.051 6.737 1.00 0.00 H new ATOM 0 HG22 VAL A 50 87.515 8.015 6.705 1.00 0.00 H new ATOM 0 HG23 VAL A 50 86.128 7.639 5.656 1.00 0.00 H new ATOM 511 N PRO A 51 84.306 4.512 6.880 1.00 0.00 N ATOM 512 CA PRO A 51 83.416 3.799 5.975 1.00 0.00 C ATOM 513 C PRO A 51 83.594 4.157 4.497 1.00 0.00 C ATOM 514 O PRO A 51 83.630 3.264 3.654 1.00 0.00 O ATOM 515 CB PRO A 51 82.035 4.213 6.479 1.00 0.00 C ATOM 516 CG PRO A 51 82.212 4.497 7.942 1.00 0.00 C ATOM 517 CD PRO A 51 83.697 4.635 8.210 1.00 0.00 C ATOM 0 HA PRO A 51 83.607 2.726 5.990 1.00 0.00 H new ATOM 0 HB2 PRO A 51 81.671 5.093 5.949 1.00 0.00 H new ATOM 0 HB3 PRO A 51 81.304 3.420 6.318 1.00 0.00 H new ATOM 0 HG2 PRO A 51 81.687 5.411 8.220 1.00 0.00 H new ATOM 0 HG3 PRO A 51 81.789 3.691 8.542 1.00 0.00 H new ATOM 0 HD2 PRO A 51 83.933 5.594 8.671 1.00 0.00 H new ATOM 0 HD3 PRO A 51 84.055 3.860 8.887 1.00 0.00 H new ATOM 525 N PRO A 52 83.678 5.461 4.150 1.00 0.00 N ATOM 526 CA PRO A 52 83.816 5.905 2.768 1.00 0.00 C ATOM 527 C PRO A 52 85.249 6.236 2.347 1.00 0.00 C ATOM 528 O PRO A 52 85.479 7.262 1.709 1.00 0.00 O ATOM 529 CB PRO A 52 82.962 7.171 2.769 1.00 0.00 C ATOM 530 CG PRO A 52 83.056 7.717 4.166 1.00 0.00 C ATOM 531 CD PRO A 52 83.602 6.616 5.052 1.00 0.00 C ATOM 0 HA PRO A 52 83.520 5.129 2.063 1.00 0.00 H new ATOM 0 HB2 PRO A 52 83.330 7.893 2.040 1.00 0.00 H new ATOM 0 HB3 PRO A 52 81.929 6.948 2.504 1.00 0.00 H new ATOM 0 HG2 PRO A 52 83.709 8.589 4.193 1.00 0.00 H new ATOM 0 HG3 PRO A 52 82.076 8.041 4.517 1.00 0.00 H new ATOM 0 HD2 PRO A 52 84.580 6.874 5.458 1.00 0.00 H new ATOM 0 HD3 PRO A 52 82.947 6.421 5.901 1.00 0.00 H new ATOM 539 N GLU A 53 86.209 5.372 2.676 1.00 0.00 N ATOM 540 CA GLU A 53 87.592 5.612 2.296 1.00 0.00 C ATOM 541 C GLU A 53 88.364 4.301 2.069 1.00 0.00 C ATOM 542 O GLU A 53 88.283 3.702 0.996 1.00 0.00 O ATOM 543 CB GLU A 53 88.291 6.498 3.345 1.00 0.00 C ATOM 544 CG GLU A 53 87.561 7.800 3.664 1.00 0.00 C ATOM 545 CD GLU A 53 87.802 8.902 2.650 1.00 0.00 C ATOM 546 OE1 GLU A 53 88.954 9.373 2.544 1.00 0.00 O ATOM 547 OE2 GLU A 53 86.838 9.293 1.959 1.00 0.00 O ATOM 0 H GLU A 53 86.053 4.510 3.199 1.00 0.00 H new ATOM 0 HA GLU A 53 87.587 6.142 1.344 1.00 0.00 H new ATOM 0 HB2 GLU A 53 88.406 5.926 4.266 1.00 0.00 H new ATOM 0 HB3 GLU A 53 89.294 6.736 2.990 1.00 0.00 H new ATOM 0 HG2 GLU A 53 86.491 7.601 3.722 1.00 0.00 H new ATOM 0 HG3 GLU A 53 87.874 8.150 4.648 1.00 0.00 H new ATOM 554 N ILE A 54 89.126 3.879 3.070 1.00 0.00 N ATOM 555 CA ILE A 54 89.921 2.649 2.994 1.00 0.00 C ATOM 556 C ILE A 54 89.664 1.779 4.217 1.00 0.00 C ATOM 557 O ILE A 54 90.334 0.766 4.423 1.00 0.00 O ATOM 558 CB ILE A 54 91.445 2.921 2.918 1.00 0.00 C ATOM 559 CG1 ILE A 54 91.731 4.328 2.377 1.00 0.00 C ATOM 560 CG2 ILE A 54 92.136 1.853 2.074 1.00 0.00 C ATOM 561 CD1 ILE A 54 93.160 4.534 1.911 1.00 0.00 C ATOM 0 H ILE A 54 89.214 4.374 3.957 1.00 0.00 H new ATOM 0 HA ILE A 54 89.611 2.146 2.078 1.00 0.00 H new ATOM 0 HB ILE A 54 91.851 2.872 3.928 1.00 0.00 H new ATOM 0 HG12 ILE A 54 91.056 4.530 1.545 1.00 0.00 H new ATOM 0 HG13 ILE A 54 91.505 5.057 3.155 1.00 0.00 H new ATOM 0 HG21 ILE A 54 93.205 2.059 2.031 1.00 0.00 H new ATOM 0 HG22 ILE A 54 91.973 0.873 2.523 1.00 0.00 H new ATOM 0 HG23 ILE A 54 91.724 1.863 1.065 1.00 0.00 H new ATOM 0 HD11 ILE A 54 93.280 5.553 1.544 1.00 0.00 H new ATOM 0 HD12 ILE A 54 93.842 4.366 2.744 1.00 0.00 H new ATOM 0 HD13 ILE A 54 93.386 3.831 1.110 1.00 0.00 H new ATOM 573 N LEU A 55 88.721 2.212 5.045 1.00 0.00 N ATOM 574 CA LEU A 55 88.391 1.496 6.280 1.00 0.00 C ATOM 575 C LEU A 55 87.996 0.034 6.041 1.00 0.00 C ATOM 576 O LEU A 55 87.915 -0.749 6.987 1.00 0.00 O ATOM 577 CB LEU A 55 87.267 2.213 7.034 1.00 0.00 C ATOM 578 CG LEU A 55 86.751 1.480 8.278 1.00 0.00 C ATOM 579 CD1 LEU A 55 86.553 2.448 9.435 1.00 0.00 C ATOM 580 CD2 LEU A 55 85.454 0.748 7.965 1.00 0.00 C ATOM 0 H LEU A 55 88.169 3.055 4.887 1.00 0.00 H new ATOM 0 HA LEU A 55 89.300 1.492 6.881 1.00 0.00 H new ATOM 0 HB2 LEU A 55 87.622 3.199 7.333 1.00 0.00 H new ATOM 0 HB3 LEU A 55 86.433 2.368 6.350 1.00 0.00 H new ATOM 0 HG LEU A 55 87.500 0.746 8.575 1.00 0.00 H new ATOM 0 HD11 LEU A 55 86.187 1.904 10.306 1.00 0.00 H new ATOM 0 HD12 LEU A 55 87.503 2.924 9.678 1.00 0.00 H new ATOM 0 HD13 LEU A 55 85.827 3.210 9.151 1.00 0.00 H new ATOM 0 HD21 LEU A 55 85.102 0.233 8.859 1.00 0.00 H new ATOM 0 HD22 LEU A 55 84.701 1.465 7.639 1.00 0.00 H new ATOM 0 HD23 LEU A 55 85.629 0.020 7.173 1.00 0.00 H new