USER MOD reduce.3.24.130724 H: found=0, std=0, add=271, rem=0, adj=10 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 28 THR OG1 : rot 180:sc= -1.74 USER MOD Set 1.2: A 37 HIS : no HD1:sc= -6.19! C(o=-7.9!,f=-6!) USER MOD Set 2.1: A 20 CYS SG : rot -91:sc= 0.0319 USER MOD Set 2.2: A 25 CYS SG : rot 133:sc= -2.24 USER MOD Set 2.3: A 38 HIS : no HD1:sc= -6.84! C(o=-25!,f=-26!) USER MOD Set 2.4: A 44 CYS SG : rot 126:sc= -8.38! USER MOD Set 2.5: A 46 HIS : no HD1:sc= -7.21! C(o=-25!,f=-19!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.067 USER MOD Single : A 30 HIS : no HE2:sc= -15.7! C(o=-16!,f=-17!) USER MOD Single : A 32 THR OG1 : rot -11:sc= 1.05 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 180:sc= -0.382 USER MOD Single : A 42 SER OG : rot 180:sc= 0.0331 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 51 N LYS A 19 89.986 -7.118 -0.093 1.00 0.00 N ATOM 52 CA LYS A 19 90.027 -5.871 -0.835 1.00 0.00 C ATOM 53 C LYS A 19 89.559 -4.697 0.017 1.00 0.00 C ATOM 54 O LYS A 19 89.116 -4.868 1.153 1.00 0.00 O ATOM 55 CB LYS A 19 89.198 -5.970 -2.119 1.00 0.00 C ATOM 56 CG LYS A 19 87.981 -6.877 -2.010 1.00 0.00 C ATOM 57 CD LYS A 19 87.085 -6.491 -0.843 1.00 0.00 C ATOM 58 CE LYS A 19 86.182 -7.642 -0.432 1.00 0.00 C ATOM 59 NZ LYS A 19 85.054 -7.831 -1.386 1.00 0.00 N ATOM 0 HA LYS A 19 91.066 -5.689 -1.110 1.00 0.00 H new ATOM 0 HB2 LYS A 19 88.868 -4.971 -2.402 1.00 0.00 H new ATOM 0 HB3 LYS A 19 89.837 -6.334 -2.923 1.00 0.00 H new ATOM 0 HG2 LYS A 19 87.409 -6.830 -2.937 1.00 0.00 H new ATOM 0 HG3 LYS A 19 88.308 -7.910 -1.890 1.00 0.00 H new ATOM 0 HD2 LYS A 19 87.700 -6.188 0.005 1.00 0.00 H new ATOM 0 HD3 LYS A 19 86.476 -5.630 -1.119 1.00 0.00 H new ATOM 0 HE2 LYS A 19 86.767 -8.560 -0.375 1.00 0.00 H new ATOM 0 HE3 LYS A 19 85.786 -7.454 0.566 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 84.462 -8.625 -1.070 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 84.480 -6.964 -1.422 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 85.431 -8.036 -2.333 1.00 0.00 H new ATOM 73 N CYS A 20 89.684 -3.503 -0.545 1.00 0.00 N ATOM 74 CA CYS A 20 89.307 -2.268 0.142 1.00 0.00 C ATOM 75 C CYS A 20 87.846 -1.877 -0.087 1.00 0.00 C ATOM 76 O CYS A 20 87.181 -1.407 0.834 1.00 0.00 O ATOM 77 CB CYS A 20 90.204 -1.117 -0.315 1.00 0.00 C ATOM 78 SG CYS A 20 89.891 0.442 0.575 1.00 0.00 S ATOM 0 H CYS A 20 90.048 -3.359 -1.487 1.00 0.00 H new ATOM 0 HA CYS A 20 89.436 -2.458 1.208 1.00 0.00 H new ATOM 0 HB2 CYS A 20 91.247 -1.402 -0.177 1.00 0.00 H new ATOM 0 HB3 CYS A 20 90.057 -0.953 -1.383 1.00 0.00 H new ATOM 0 HG CYS A 20 88.998 1.136 -0.066 1.00 0.00 H new ATOM 83 N PRO A 21 87.331 -2.016 -1.325 1.00 0.00 N ATOM 84 CA PRO A 21 85.952 -1.647 -1.647 1.00 0.00 C ATOM 85 C PRO A 21 84.953 -2.101 -0.590 1.00 0.00 C ATOM 86 O PRO A 21 84.309 -3.138 -0.732 1.00 0.00 O ATOM 87 CB PRO A 21 85.707 -2.365 -2.972 1.00 0.00 C ATOM 88 CG PRO A 21 87.042 -2.389 -3.626 1.00 0.00 C ATOM 89 CD PRO A 21 88.050 -2.516 -2.514 1.00 0.00 C ATOM 0 HA PRO A 21 85.818 -0.566 -1.696 1.00 0.00 H new ATOM 0 HB2 PRO A 21 85.323 -3.373 -2.814 1.00 0.00 H new ATOM 0 HB3 PRO A 21 84.974 -1.837 -3.582 1.00 0.00 H new ATOM 0 HG2 PRO A 21 87.121 -3.225 -4.321 1.00 0.00 H new ATOM 0 HG3 PRO A 21 87.210 -1.479 -4.202 1.00 0.00 H new ATOM 0 HD2 PRO A 21 88.371 -3.549 -2.382 1.00 0.00 H new ATOM 0 HD3 PRO A 21 88.945 -1.928 -2.717 1.00 0.00 H new ATOM 97 N THR A 22 84.840 -1.318 0.478 1.00 0.00 N ATOM 98 CA THR A 22 83.931 -1.629 1.565 1.00 0.00 C ATOM 99 C THR A 22 82.585 -0.962 1.331 1.00 0.00 C ATOM 100 O THR A 22 82.452 -0.129 0.435 1.00 0.00 O ATOM 101 CB THR A 22 84.521 -1.132 2.882 1.00 0.00 C ATOM 102 OG1 THR A 22 85.516 -0.151 2.651 1.00 0.00 O ATOM 103 CG2 THR A 22 85.141 -2.229 3.709 1.00 0.00 C ATOM 0 H THR A 22 85.373 -0.458 0.610 1.00 0.00 H new ATOM 0 HA THR A 22 83.790 -2.709 1.610 1.00 0.00 H new ATOM 0 HB THR A 22 83.679 -0.714 3.434 1.00 0.00 H new ATOM 0 HG1 THR A 22 85.879 0.155 3.508 1.00 0.00 H new ATOM 0 HG21 THR A 22 85.541 -1.808 4.631 1.00 0.00 H new ATOM 0 HG22 THR A 22 84.384 -2.975 3.950 1.00 0.00 H new ATOM 0 HG23 THR A 22 85.947 -2.699 3.145 1.00 0.00 H new ATOM 111 N PRO A 23 81.565 -1.283 2.154 1.00 0.00 N ATOM 112 CA PRO A 23 80.248 -0.666 2.027 1.00 0.00 C ATOM 113 C PRO A 23 80.381 0.845 1.898 1.00 0.00 C ATOM 114 O PRO A 23 79.547 1.509 1.283 1.00 0.00 O ATOM 115 CB PRO A 23 79.527 -1.044 3.331 1.00 0.00 C ATOM 116 CG PRO A 23 80.559 -1.691 4.199 1.00 0.00 C ATOM 117 CD PRO A 23 81.613 -2.231 3.274 1.00 0.00 C ATOM 0 HA PRO A 23 79.707 -1.003 1.143 1.00 0.00 H new ATOM 0 HB2 PRO A 23 79.107 -0.162 3.815 1.00 0.00 H new ATOM 0 HB3 PRO A 23 78.699 -1.725 3.136 1.00 0.00 H new ATOM 0 HG2 PRO A 23 80.987 -0.971 4.897 1.00 0.00 H new ATOM 0 HG3 PRO A 23 80.119 -2.490 4.795 1.00 0.00 H new ATOM 0 HD2 PRO A 23 82.595 -2.253 3.746 1.00 0.00 H new ATOM 0 HD3 PRO A 23 81.390 -3.249 2.954 1.00 0.00 H new ATOM 125 N GLY A 24 81.461 1.372 2.472 1.00 0.00 N ATOM 126 CA GLY A 24 81.725 2.789 2.405 1.00 0.00 C ATOM 127 C GLY A 24 82.581 3.145 1.205 1.00 0.00 C ATOM 128 O GLY A 24 82.104 3.797 0.276 1.00 0.00 O ATOM 0 H GLY A 24 82.159 0.833 2.985 1.00 0.00 H new ATOM 0 HA2 GLY A 24 80.782 3.333 2.353 1.00 0.00 H new ATOM 0 HA3 GLY A 24 82.227 3.109 3.318 1.00 0.00 H new ATOM 132 N CYS A 25 83.849 2.711 1.206 1.00 0.00 N ATOM 133 CA CYS A 25 84.737 3.008 0.080 1.00 0.00 C ATOM 134 C CYS A 25 84.073 2.559 -1.221 1.00 0.00 C ATOM 135 O CYS A 25 83.225 1.667 -1.215 1.00 0.00 O ATOM 136 CB CYS A 25 86.126 2.340 0.206 1.00 0.00 C ATOM 137 SG CYS A 25 87.233 2.833 -1.174 1.00 0.00 S ATOM 0 H CYS A 25 84.273 2.166 1.956 1.00 0.00 H new ATOM 0 HA CYS A 25 84.903 4.085 0.081 1.00 0.00 H new ATOM 0 HB2 CYS A 25 86.581 2.619 1.157 1.00 0.00 H new ATOM 0 HB3 CYS A 25 86.011 1.256 0.213 1.00 0.00 H new ATOM 0 HG CYS A 25 88.395 3.171 -0.699 1.00 0.00 H new ATOM 142 N ASP A 26 84.452 3.178 -2.335 1.00 0.00 N ATOM 143 CA ASP A 26 83.874 2.827 -3.624 1.00 0.00 C ATOM 144 C ASP A 26 84.759 1.836 -4.368 1.00 0.00 C ATOM 145 O ASP A 26 84.264 0.908 -5.006 1.00 0.00 O ATOM 146 CB ASP A 26 83.665 4.081 -4.474 1.00 0.00 C ATOM 147 CG ASP A 26 82.832 3.809 -5.711 1.00 0.00 C ATOM 148 OD1 ASP A 26 81.588 3.792 -5.597 1.00 0.00 O ATOM 149 OD2 ASP A 26 83.422 3.613 -6.795 1.00 0.00 O ATOM 0 H ASP A 26 85.152 3.919 -2.370 1.00 0.00 H new ATOM 0 HA ASP A 26 82.908 2.356 -3.442 1.00 0.00 H new ATOM 0 HB2 ASP A 26 83.177 4.847 -3.872 1.00 0.00 H new ATOM 0 HB3 ASP A 26 84.634 4.480 -4.773 1.00 0.00 H new ATOM 154 N GLY A 27 86.068 2.042 -4.292 1.00 0.00 N ATOM 155 CA GLY A 27 86.988 1.157 -4.977 1.00 0.00 C ATOM 156 C GLY A 27 87.150 1.554 -6.416 1.00 0.00 C ATOM 157 O GLY A 27 87.123 0.716 -7.317 1.00 0.00 O ATOM 0 H GLY A 27 86.506 2.802 -3.771 1.00 0.00 H new ATOM 0 HA2 GLY A 27 87.957 1.179 -4.479 1.00 0.00 H new ATOM 0 HA3 GLY A 27 86.623 0.132 -4.918 1.00 0.00 H new ATOM 161 N THR A 28 87.297 2.844 -6.614 1.00 0.00 N ATOM 162 CA THR A 28 87.457 3.413 -7.926 1.00 0.00 C ATOM 163 C THR A 28 88.183 4.754 -7.833 1.00 0.00 C ATOM 164 O THR A 28 87.807 5.621 -7.041 1.00 0.00 O ATOM 165 CB THR A 28 86.083 3.568 -8.585 1.00 0.00 C ATOM 166 OG1 THR A 28 85.907 2.611 -9.614 1.00 0.00 O ATOM 167 CG2 THR A 28 85.826 4.937 -9.180 1.00 0.00 C ATOM 0 H THR A 28 87.309 3.531 -5.860 1.00 0.00 H new ATOM 0 HA THR A 28 88.063 2.749 -8.543 1.00 0.00 H new ATOM 0 HB THR A 28 85.372 3.418 -7.772 1.00 0.00 H new ATOM 0 HG1 THR A 28 85.023 2.727 -10.021 1.00 0.00 H new ATOM 0 HG21 THR A 28 84.831 4.959 -9.625 1.00 0.00 H new ATOM 0 HG22 THR A 28 85.890 5.692 -8.396 1.00 0.00 H new ATOM 0 HG23 THR A 28 86.572 5.146 -9.947 1.00 0.00 H new ATOM 175 N GLY A 29 89.220 4.916 -8.645 1.00 0.00 N ATOM 176 CA GLY A 29 89.983 6.152 -8.641 1.00 0.00 C ATOM 177 C GLY A 29 91.265 6.038 -7.839 1.00 0.00 C ATOM 178 O GLY A 29 91.856 7.050 -7.479 1.00 0.00 O ATOM 0 H GLY A 29 89.548 4.213 -9.308 1.00 0.00 H new ATOM 0 HA2 GLY A 29 90.223 6.431 -9.667 1.00 0.00 H new ATOM 0 HA3 GLY A 29 89.370 6.953 -8.228 1.00 0.00 H new ATOM 182 N HIS A 30 91.717 4.801 -7.607 1.00 0.00 N ATOM 183 CA HIS A 30 92.960 4.516 -6.875 1.00 0.00 C ATOM 184 C HIS A 30 93.351 5.654 -5.933 1.00 0.00 C ATOM 185 O HIS A 30 92.517 6.440 -5.521 1.00 0.00 O ATOM 186 CB HIS A 30 94.046 4.269 -7.908 1.00 0.00 C ATOM 187 CG HIS A 30 95.106 3.269 -7.546 1.00 0.00 C ATOM 188 ND1 HIS A 30 96.417 3.648 -7.388 1.00 0.00 N ATOM 189 CD2 HIS A 30 95.019 1.922 -7.424 1.00 0.00 C ATOM 190 CE1 HIS A 30 97.093 2.531 -7.185 1.00 0.00 C ATOM 191 NE2 HIS A 30 96.288 1.459 -7.197 1.00 0.00 N ATOM 0 H HIS A 30 91.229 3.963 -7.923 1.00 0.00 H new ATOM 0 HA HIS A 30 92.818 3.640 -6.241 1.00 0.00 H new ATOM 0 HB2 HIS A 30 93.569 3.940 -8.831 1.00 0.00 H new ATOM 0 HB3 HIS A 30 94.534 5.220 -8.123 1.00 0.00 H new ATOM 0 HD1 HIS A 30 96.791 4.596 -7.421 1.00 0.00 H new ATOM 0 HD2 HIS A 30 94.120 1.327 -7.493 1.00 0.00 H new ATOM 0 HE1 HIS A 30 98.161 2.487 -7.029 1.00 0.00 H new ATOM 199 N VAL A 31 94.621 5.730 -5.599 1.00 0.00 N ATOM 200 CA VAL A 31 95.120 6.778 -4.707 1.00 0.00 C ATOM 201 C VAL A 31 95.024 8.181 -5.312 1.00 0.00 C ATOM 202 O VAL A 31 94.802 9.147 -4.584 1.00 0.00 O ATOM 203 CB VAL A 31 96.577 6.506 -4.282 1.00 0.00 C ATOM 204 CG1 VAL A 31 97.511 6.553 -5.482 1.00 0.00 C ATOM 205 CG2 VAL A 31 97.016 7.494 -3.211 1.00 0.00 C ATOM 0 H VAL A 31 95.336 5.081 -5.928 1.00 0.00 H new ATOM 0 HA VAL A 31 94.470 6.749 -3.832 1.00 0.00 H new ATOM 0 HB VAL A 31 96.627 5.502 -3.859 1.00 0.00 H new ATOM 0 HG11 VAL A 31 98.533 6.358 -5.156 1.00 0.00 H new ATOM 0 HG12 VAL A 31 97.211 5.796 -6.207 1.00 0.00 H new ATOM 0 HG13 VAL A 31 97.460 7.539 -5.945 1.00 0.00 H new ATOM 0 HG21 VAL A 31 98.047 7.286 -2.924 1.00 0.00 H new ATOM 0 HG22 VAL A 31 96.946 8.509 -3.602 1.00 0.00 H new ATOM 0 HG23 VAL A 31 96.370 7.396 -2.339 1.00 0.00 H new ATOM 215 N THR A 32 95.192 8.308 -6.624 1.00 0.00 N ATOM 216 CA THR A 32 95.118 9.617 -7.259 1.00 0.00 C ATOM 217 C THR A 32 94.231 9.587 -8.498 1.00 0.00 C ATOM 218 O THR A 32 94.326 10.458 -9.361 1.00 0.00 O ATOM 219 CB THR A 32 96.523 10.094 -7.619 1.00 0.00 C ATOM 220 OG1 THR A 32 96.470 11.250 -8.435 1.00 0.00 O ATOM 221 CG2 THR A 32 97.338 9.044 -8.346 1.00 0.00 C ATOM 0 H THR A 32 95.378 7.532 -7.260 1.00 0.00 H new ATOM 0 HA THR A 32 94.670 10.315 -6.552 1.00 0.00 H new ATOM 0 HB THR A 32 97.009 10.313 -6.668 1.00 0.00 H new ATOM 0 HG1 THR A 32 95.550 11.392 -8.742 1.00 0.00 H new ATOM 0 HG21 THR A 32 98.326 9.444 -8.574 1.00 0.00 H new ATOM 0 HG22 THR A 32 97.441 8.161 -7.715 1.00 0.00 H new ATOM 0 HG23 THR A 32 96.835 8.770 -9.273 1.00 0.00 H new ATOM 229 N GLY A 33 93.346 8.597 -8.571 1.00 0.00 N ATOM 230 CA GLY A 33 92.448 8.490 -9.699 1.00 0.00 C ATOM 231 C GLY A 33 93.179 8.300 -11.007 1.00 0.00 C ATOM 232 O GLY A 33 92.596 8.454 -12.080 1.00 0.00 O ATOM 0 H GLY A 33 93.237 7.868 -7.866 1.00 0.00 H new ATOM 0 HA2 GLY A 33 91.770 7.651 -9.541 1.00 0.00 H new ATOM 0 HA3 GLY A 33 91.835 9.389 -9.757 1.00 0.00 H new ATOM 236 N LEU A 34 94.454 7.953 -10.923 1.00 0.00 N ATOM 237 CA LEU A 34 95.256 7.739 -12.116 1.00 0.00 C ATOM 238 C LEU A 34 95.357 6.267 -12.431 1.00 0.00 C ATOM 239 O LEU A 34 96.058 5.864 -13.360 1.00 0.00 O ATOM 240 CB LEU A 34 96.644 8.326 -11.943 1.00 0.00 C ATOM 241 CG LEU A 34 96.619 9.784 -11.555 1.00 0.00 C ATOM 242 CD1 LEU A 34 97.950 10.210 -10.954 1.00 0.00 C ATOM 243 CD2 LEU A 34 96.268 10.650 -12.755 1.00 0.00 C ATOM 0 H LEU A 34 94.953 7.814 -10.045 1.00 0.00 H new ATOM 0 HA LEU A 34 94.764 8.244 -12.947 1.00 0.00 H new ATOM 0 HB2 LEU A 34 97.180 7.761 -11.180 1.00 0.00 H new ATOM 0 HB3 LEU A 34 97.200 8.212 -12.873 1.00 0.00 H new ATOM 0 HG LEU A 34 95.849 9.920 -10.796 1.00 0.00 H new ATOM 0 HD11 LEU A 34 97.906 11.265 -10.683 1.00 0.00 H new ATOM 0 HD12 LEU A 34 98.155 9.615 -10.064 1.00 0.00 H new ATOM 0 HD13 LEU A 34 98.745 10.056 -11.684 1.00 0.00 H new ATOM 0 HD21 LEU A 34 96.255 11.698 -12.456 1.00 0.00 H new ATOM 0 HD22 LEU A 34 97.012 10.506 -13.538 1.00 0.00 H new ATOM 0 HD23 LEU A 34 95.285 10.368 -13.132 1.00 0.00 H new ATOM 255 N TYR A 35 94.657 5.462 -11.644 1.00 0.00 N ATOM 256 CA TYR A 35 94.685 4.025 -11.850 1.00 0.00 C ATOM 257 C TYR A 35 93.272 3.496 -12.075 1.00 0.00 C ATOM 258 O TYR A 35 92.291 4.161 -11.739 1.00 0.00 O ATOM 259 CB TYR A 35 95.340 3.320 -10.660 1.00 0.00 C ATOM 260 CG TYR A 35 96.711 3.853 -10.289 1.00 0.00 C ATOM 261 CD1 TYR A 35 96.910 5.203 -10.056 1.00 0.00 C ATOM 262 CD2 TYR A 35 97.804 3.006 -10.176 1.00 0.00 C ATOM 263 CE1 TYR A 35 98.154 5.698 -9.726 1.00 0.00 C ATOM 264 CE2 TYR A 35 99.053 3.492 -9.845 1.00 0.00 C ATOM 265 CZ TYR A 35 99.223 4.840 -9.623 1.00 0.00 C ATOM 266 OH TYR A 35 100.467 5.330 -9.294 1.00 0.00 O ATOM 0 H TYR A 35 94.072 5.775 -10.869 1.00 0.00 H new ATOM 0 HA TYR A 35 95.281 3.815 -12.738 1.00 0.00 H new ATOM 0 HB2 TYR A 35 94.683 3.409 -9.795 1.00 0.00 H new ATOM 0 HB3 TYR A 35 95.426 2.257 -10.886 1.00 0.00 H new ATOM 0 HD1 TYR A 35 96.074 5.882 -10.134 1.00 0.00 H new ATOM 0 HD2 TYR A 35 97.675 1.948 -10.350 1.00 0.00 H new ATOM 0 HE1 TYR A 35 98.288 6.755 -9.549 1.00 0.00 H new ATOM 0 HE2 TYR A 35 99.893 2.818 -9.761 1.00 0.00 H new ATOM 0 HH TYR A 35 101.111 4.592 -9.262 1.00 0.00 H new ATOM 276 N PRO A 36 93.138 2.294 -12.647 1.00 0.00 N ATOM 277 CA PRO A 36 91.830 1.698 -12.899 1.00 0.00 C ATOM 278 C PRO A 36 91.167 1.233 -11.609 1.00 0.00 C ATOM 279 O PRO A 36 90.650 0.117 -11.544 1.00 0.00 O ATOM 280 CB PRO A 36 92.138 0.494 -13.807 1.00 0.00 C ATOM 281 CG PRO A 36 93.580 0.622 -14.180 1.00 0.00 C ATOM 282 CD PRO A 36 94.229 1.422 -13.088 1.00 0.00 C ATOM 0 HA PRO A 36 91.138 2.409 -13.349 1.00 0.00 H new ATOM 0 HB2 PRO A 36 91.951 -0.446 -13.287 1.00 0.00 H new ATOM 0 HB3 PRO A 36 91.503 0.500 -14.693 1.00 0.00 H new ATOM 0 HG2 PRO A 36 94.046 -0.359 -14.273 1.00 0.00 H new ATOM 0 HG3 PRO A 36 93.690 1.119 -15.144 1.00 0.00 H new ATOM 0 HD2 PRO A 36 94.593 0.787 -12.281 1.00 0.00 H new ATOM 0 HD3 PRO A 36 95.082 1.993 -13.454 1.00 0.00 H new ATOM 290 N HIS A 37 91.213 2.084 -10.570 1.00 0.00 N ATOM 291 CA HIS A 37 90.648 1.765 -9.270 1.00 0.00 C ATOM 292 C HIS A 37 91.707 1.110 -8.423 1.00 0.00 C ATOM 293 O HIS A 37 92.848 0.962 -8.848 1.00 0.00 O ATOM 294 CB HIS A 37 89.421 0.842 -9.354 1.00 0.00 C ATOM 295 CG HIS A 37 88.497 1.142 -10.493 1.00 0.00 C ATOM 296 ND1 HIS A 37 87.826 0.139 -11.151 1.00 0.00 N ATOM 297 CD2 HIS A 37 88.177 2.329 -11.056 1.00 0.00 C ATOM 298 CE1 HIS A 37 87.119 0.736 -12.094 1.00 0.00 C ATOM 299 NE2 HIS A 37 87.299 2.064 -12.075 1.00 0.00 N ATOM 0 H HIS A 37 91.644 3.007 -10.618 1.00 0.00 H new ATOM 0 HA HIS A 37 90.310 2.701 -8.826 1.00 0.00 H new ATOM 0 HB2 HIS A 37 89.763 -0.189 -9.442 1.00 0.00 H new ATOM 0 HB3 HIS A 37 88.863 0.914 -8.421 1.00 0.00 H new ATOM 0 HD2 HIS A 37 88.543 3.301 -10.759 1.00 0.00 H new ATOM 0 HE1 HIS A 37 86.477 0.219 -12.792 1.00 0.00 H new ATOM 0 HE2 HIS A 37 86.866 2.746 -12.698 1.00 0.00 H new ATOM 307 N HIS A 38 91.317 0.700 -7.239 1.00 0.00 N ATOM 308 CA HIS A 38 92.233 0.022 -6.332 1.00 0.00 C ATOM 309 C HIS A 38 91.608 -1.267 -5.823 1.00 0.00 C ATOM 310 O HIS A 38 90.533 -1.260 -5.226 1.00 0.00 O ATOM 311 CB HIS A 38 92.653 0.928 -5.175 1.00 0.00 C ATOM 312 CG HIS A 38 91.521 1.495 -4.382 1.00 0.00 C ATOM 313 ND1 HIS A 38 90.915 2.698 -4.661 1.00 0.00 N ATOM 314 CD2 HIS A 38 90.922 1.017 -3.269 1.00 0.00 C ATOM 315 CE1 HIS A 38 89.977 2.909 -3.717 1.00 0.00 C ATOM 316 NE2 HIS A 38 89.944 1.913 -2.837 1.00 0.00 N ATOM 0 H HIS A 38 90.372 0.821 -6.875 1.00 0.00 H new ATOM 0 HA HIS A 38 93.138 -0.227 -6.887 1.00 0.00 H new ATOM 0 HB2 HIS A 38 93.300 0.362 -4.505 1.00 0.00 H new ATOM 0 HB3 HIS A 38 93.247 1.750 -5.573 1.00 0.00 H new ATOM 0 HD2 HIS A 38 91.164 0.082 -2.786 1.00 0.00 H new ATOM 0 HE1 HIS A 38 89.334 3.776 -3.680 1.00 0.00 H new ATOM 0 HE2 HIS A 38 89.336 1.823 -2.023 1.00 0.00 H new ATOM 324 N ARG A 39 92.279 -2.377 -6.102 1.00 0.00 N ATOM 325 CA ARG A 39 91.788 -3.690 -5.713 1.00 0.00 C ATOM 326 C ARG A 39 91.832 -3.899 -4.206 1.00 0.00 C ATOM 327 O ARG A 39 91.174 -4.802 -3.694 1.00 0.00 O ATOM 328 CB ARG A 39 92.606 -4.785 -6.403 1.00 0.00 C ATOM 329 CG ARG A 39 92.062 -5.189 -7.761 1.00 0.00 C ATOM 330 CD ARG A 39 92.252 -4.085 -8.789 1.00 0.00 C ATOM 331 NE ARG A 39 90.987 -3.690 -9.403 1.00 0.00 N ATOM 332 CZ ARG A 39 90.532 -4.175 -10.556 1.00 0.00 C ATOM 333 NH1 ARG A 39 91.230 -5.083 -11.230 1.00 0.00 N ATOM 334 NH2 ARG A 39 89.370 -3.754 -11.036 1.00 0.00 N ATOM 0 H ARG A 39 93.170 -2.392 -6.599 1.00 0.00 H new ATOM 0 HA ARG A 39 90.746 -3.748 -6.028 1.00 0.00 H new ATOM 0 HB2 ARG A 39 93.633 -4.439 -6.521 1.00 0.00 H new ATOM 0 HB3 ARG A 39 92.638 -5.663 -5.758 1.00 0.00 H new ATOM 0 HG2 ARG A 39 92.565 -6.094 -8.101 1.00 0.00 H new ATOM 0 HG3 ARG A 39 91.002 -5.427 -7.673 1.00 0.00 H new ATOM 0 HD2 ARG A 39 92.710 -3.219 -8.311 1.00 0.00 H new ATOM 0 HD3 ARG A 39 92.941 -4.424 -9.563 1.00 0.00 H new ATOM 0 HE ARG A 39 90.416 -2.998 -8.917 1.00 0.00 H new ATOM 0 HH11 ARG A 39 92.123 -5.414 -10.865 1.00 0.00 H new ATOM 0 HH12 ARG A 39 90.873 -5.449 -12.113 1.00 0.00 H new ATOM 0 HH21 ARG A 39 88.827 -3.060 -10.522 1.00 0.00 H new ATOM 0 HH22 ARG A 39 89.019 -4.124 -11.919 1.00 0.00 H new ATOM 348 N SER A 40 92.606 -3.081 -3.492 1.00 0.00 N ATOM 349 CA SER A 40 92.708 -3.235 -2.044 1.00 0.00 C ATOM 350 C SER A 40 93.751 -2.308 -1.429 1.00 0.00 C ATOM 351 O SER A 40 94.776 -2.773 -0.934 1.00 0.00 O ATOM 352 CB SER A 40 93.068 -4.681 -1.691 1.00 0.00 C ATOM 353 OG SER A 40 93.110 -4.867 -0.288 1.00 0.00 O ATOM 0 H SER A 40 93.161 -2.320 -3.884 1.00 0.00 H new ATOM 0 HA SER A 40 91.734 -2.970 -1.633 1.00 0.00 H new ATOM 0 HB2 SER A 40 92.336 -5.359 -2.129 1.00 0.00 H new ATOM 0 HB3 SER A 40 94.036 -4.934 -2.124 1.00 0.00 H new ATOM 0 HG SER A 40 93.340 -5.798 -0.088 1.00 0.00 H new ATOM 359 N LEU A 41 93.487 -1.002 -1.435 1.00 0.00 N ATOM 360 CA LEU A 41 94.414 -0.039 -0.844 1.00 0.00 C ATOM 361 C LEU A 41 95.591 0.246 -1.765 1.00 0.00 C ATOM 362 O LEU A 41 96.325 1.212 -1.551 1.00 0.00 O ATOM 363 CB LEU A 41 94.929 -0.527 0.515 1.00 0.00 C ATOM 364 CG LEU A 41 93.896 -1.260 1.379 1.00 0.00 C ATOM 365 CD1 LEU A 41 94.374 -2.667 1.713 1.00 0.00 C ATOM 366 CD2 LEU A 41 93.611 -0.480 2.655 1.00 0.00 C ATOM 0 H LEU A 41 92.646 -0.589 -1.839 1.00 0.00 H new ATOM 0 HA LEU A 41 93.857 0.887 -0.700 1.00 0.00 H new ATOM 0 HB2 LEU A 41 95.776 -1.192 0.347 1.00 0.00 H new ATOM 0 HB3 LEU A 41 95.303 0.331 1.073 1.00 0.00 H new ATOM 0 HG LEU A 41 92.971 -1.337 0.808 1.00 0.00 H new ATOM 0 HD11 LEU A 41 93.626 -3.169 2.327 1.00 0.00 H new ATOM 0 HD12 LEU A 41 94.524 -3.229 0.791 1.00 0.00 H new ATOM 0 HD13 LEU A 41 95.315 -2.611 2.261 1.00 0.00 H new ATOM 0 HD21 LEU A 41 92.876 -1.018 3.253 1.00 0.00 H new ATOM 0 HD22 LEU A 41 94.532 -0.368 3.227 1.00 0.00 H new ATOM 0 HD23 LEU A 41 93.221 0.505 2.400 1.00 0.00 H new ATOM 378 N SER A 42 95.762 -0.576 -2.807 1.00 0.00 N ATOM 379 CA SER A 42 96.844 -0.370 -3.763 1.00 0.00 C ATOM 380 C SER A 42 96.914 1.105 -4.138 1.00 0.00 C ATOM 381 O SER A 42 97.980 1.639 -4.446 1.00 0.00 O ATOM 382 CB SER A 42 96.613 -1.222 -5.011 1.00 0.00 C ATOM 383 OG SER A 42 95.230 -1.451 -5.224 1.00 0.00 O ATOM 0 H SER A 42 95.168 -1.382 -3.005 1.00 0.00 H new ATOM 0 HA SER A 42 97.788 -0.671 -3.309 1.00 0.00 H new ATOM 0 HB2 SER A 42 97.040 -0.722 -5.880 1.00 0.00 H new ATOM 0 HB3 SER A 42 97.131 -2.175 -4.905 1.00 0.00 H new ATOM 0 HG SER A 42 95.109 -1.997 -6.029 1.00 0.00 H new ATOM 389 N GLY A 43 95.755 1.750 -4.086 1.00 0.00 N ATOM 390 CA GLY A 43 95.650 3.150 -4.379 1.00 0.00 C ATOM 391 C GLY A 43 94.778 3.850 -3.372 1.00 0.00 C ATOM 392 O GLY A 43 95.268 4.512 -2.458 1.00 0.00 O ATOM 0 H GLY A 43 94.870 1.307 -3.839 1.00 0.00 H new ATOM 0 HA2 GLY A 43 96.643 3.600 -4.380 1.00 0.00 H new ATOM 0 HA3 GLY A 43 95.237 3.286 -5.379 1.00 0.00 H new ATOM 396 N CYS A 44 93.476 3.680 -3.544 1.00 0.00 N ATOM 397 CA CYS A 44 92.480 4.292 -2.650 1.00 0.00 C ATOM 398 C CYS A 44 92.756 5.793 -2.505 1.00 0.00 C ATOM 399 O CYS A 44 93.750 6.186 -1.893 1.00 0.00 O ATOM 400 CB CYS A 44 92.497 3.604 -1.279 1.00 0.00 C ATOM 401 SG CYS A 44 90.946 3.778 -0.332 1.00 0.00 S ATOM 0 H CYS A 44 93.073 3.121 -4.297 1.00 0.00 H new ATOM 0 HA CYS A 44 91.489 4.161 -3.085 1.00 0.00 H new ATOM 0 HB2 CYS A 44 92.706 2.544 -1.420 1.00 0.00 H new ATOM 0 HB3 CYS A 44 93.317 4.015 -0.690 1.00 0.00 H new ATOM 0 HG CYS A 44 90.518 2.602 0.020 1.00 0.00 H new ATOM 406 N PRO A 45 91.889 6.659 -3.083 1.00 0.00 N ATOM 407 CA PRO A 45 92.070 8.113 -3.043 1.00 0.00 C ATOM 408 C PRO A 45 91.338 8.794 -1.903 1.00 0.00 C ATOM 409 O PRO A 45 91.025 9.979 -1.983 1.00 0.00 O ATOM 410 CB PRO A 45 91.441 8.545 -4.361 1.00 0.00 C ATOM 411 CG PRO A 45 90.321 7.573 -4.582 1.00 0.00 C ATOM 412 CD PRO A 45 90.676 6.300 -3.838 1.00 0.00 C ATOM 0 HA PRO A 45 93.117 8.379 -2.898 1.00 0.00 H new ATOM 0 HB2 PRO A 45 91.072 9.569 -4.307 1.00 0.00 H new ATOM 0 HB3 PRO A 45 92.164 8.509 -5.176 1.00 0.00 H new ATOM 0 HG2 PRO A 45 89.379 7.982 -4.216 1.00 0.00 H new ATOM 0 HG3 PRO A 45 90.190 7.373 -5.645 1.00 0.00 H new ATOM 0 HD2 PRO A 45 89.870 5.987 -3.174 1.00 0.00 H new ATOM 0 HD3 PRO A 45 90.862 5.474 -4.525 1.00 0.00 H new ATOM 420 N HIS A 46 91.032 8.046 -0.862 1.00 0.00 N ATOM 421 CA HIS A 46 90.303 8.597 0.260 1.00 0.00 C ATOM 422 C HIS A 46 91.224 8.826 1.471 1.00 0.00 C ATOM 423 O HIS A 46 91.846 9.883 1.570 1.00 0.00 O ATOM 424 CB HIS A 46 89.131 7.672 0.564 1.00 0.00 C ATOM 425 CG HIS A 46 88.486 7.112 -0.673 1.00 0.00 C ATOM 426 ND1 HIS A 46 87.901 7.922 -1.618 1.00 0.00 N ATOM 427 CD2 HIS A 46 88.363 5.824 -1.065 1.00 0.00 C ATOM 428 CE1 HIS A 46 87.442 7.108 -2.554 1.00 0.00 C ATOM 429 NE2 HIS A 46 87.698 5.829 -2.261 1.00 0.00 N ATOM 0 H HIS A 46 91.276 7.060 -0.770 1.00 0.00 H new ATOM 0 HA HIS A 46 89.911 9.583 0.012 1.00 0.00 H new ATOM 0 HB2 HIS A 46 89.478 6.850 1.190 1.00 0.00 H new ATOM 0 HB3 HIS A 46 88.384 8.218 1.140 1.00 0.00 H new ATOM 0 HD2 HIS A 46 88.722 4.955 -0.534 1.00 0.00 H new ATOM 0 HE1 HIS A 46 86.925 7.436 -3.444 1.00 0.00 H new ATOM 0 HE2 HIS A 46 87.446 5.014 -2.821 1.00 0.00 H new ATOM 437 N LYS A 47 91.322 7.858 2.394 1.00 0.00 N ATOM 438 CA LYS A 47 92.185 8.011 3.562 1.00 0.00 C ATOM 439 C LYS A 47 91.582 8.968 4.578 1.00 0.00 C ATOM 440 O LYS A 47 92.095 10.065 4.794 1.00 0.00 O ATOM 441 CB LYS A 47 93.578 8.496 3.138 1.00 0.00 C ATOM 442 CG LYS A 47 94.702 7.640 3.690 1.00 0.00 C ATOM 443 CD LYS A 47 95.777 7.382 2.644 1.00 0.00 C ATOM 444 CE LYS A 47 96.797 8.511 2.599 1.00 0.00 C ATOM 445 NZ LYS A 47 97.005 9.022 1.216 1.00 0.00 N ATOM 0 H LYS A 47 90.818 6.972 2.351 1.00 0.00 H new ATOM 0 HA LYS A 47 92.278 7.034 4.036 1.00 0.00 H new ATOM 0 HB2 LYS A 47 93.637 8.504 2.050 1.00 0.00 H new ATOM 0 HB3 LYS A 47 93.715 9.524 3.473 1.00 0.00 H new ATOM 0 HG2 LYS A 47 95.146 8.135 4.554 1.00 0.00 H new ATOM 0 HG3 LYS A 47 94.298 6.690 4.039 1.00 0.00 H new ATOM 0 HD2 LYS A 47 96.283 6.442 2.865 1.00 0.00 H new ATOM 0 HD3 LYS A 47 95.313 7.271 1.664 1.00 0.00 H new ATOM 0 HE2 LYS A 47 96.463 9.327 3.240 1.00 0.00 H new ATOM 0 HE3 LYS A 47 97.746 8.158 3.001 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 97.707 9.789 1.231 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 97.349 8.251 0.609 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 96.105 9.383 0.840 1.00 0.00 H new ATOM 459 N ASP A 48 90.494 8.548 5.214 1.00 0.00 N ATOM 460 CA ASP A 48 89.854 9.386 6.222 1.00 0.00 C ATOM 461 C ASP A 48 89.469 8.571 7.446 1.00 0.00 C ATOM 462 O ASP A 48 88.777 9.069 8.328 1.00 0.00 O ATOM 463 CB ASP A 48 88.618 10.084 5.655 1.00 0.00 C ATOM 464 CG ASP A 48 88.388 11.449 6.276 1.00 0.00 C ATOM 465 OD1 ASP A 48 89.046 12.417 5.840 1.00 0.00 O ATOM 466 OD2 ASP A 48 87.551 11.547 7.197 1.00 0.00 O ATOM 0 H ASP A 48 90.042 7.648 5.054 1.00 0.00 H new ATOM 0 HA ASP A 48 90.577 10.145 6.520 1.00 0.00 H new ATOM 0 HB2 ASP A 48 88.729 10.193 4.576 1.00 0.00 H new ATOM 0 HB3 ASP A 48 87.741 9.459 5.824 1.00 0.00 H new ATOM 471 N ARG A 49 89.914 7.318 7.485 1.00 0.00 N ATOM 472 CA ARG A 49 89.615 6.425 8.606 1.00 0.00 C ATOM 473 C ARG A 49 88.110 6.301 8.854 1.00 0.00 C ATOM 474 O ARG A 49 87.659 6.221 9.996 1.00 0.00 O ATOM 475 CB ARG A 49 90.341 6.894 9.880 1.00 0.00 C ATOM 476 CG ARG A 49 89.679 8.063 10.597 1.00 0.00 C ATOM 477 CD ARG A 49 89.658 7.855 12.103 1.00 0.00 C ATOM 478 NE ARG A 49 88.863 8.877 12.781 1.00 0.00 N ATOM 479 CZ ARG A 49 89.370 9.991 13.306 1.00 0.00 C ATOM 480 NH1 ARG A 49 90.672 10.240 13.235 1.00 0.00 N ATOM 481 NH2 ARG A 49 88.568 10.864 13.903 1.00 0.00 N ATOM 0 H ARG A 49 90.484 6.895 6.753 1.00 0.00 H new ATOM 0 HA ARG A 49 89.981 5.433 8.340 1.00 0.00 H new ATOM 0 HB2 ARG A 49 90.411 6.054 10.571 1.00 0.00 H new ATOM 0 HB3 ARG A 49 91.360 7.177 9.617 1.00 0.00 H new ATOM 0 HG2 ARG A 49 90.213 8.984 10.364 1.00 0.00 H new ATOM 0 HG3 ARG A 49 88.659 8.185 10.231 1.00 0.00 H new ATOM 0 HD2 ARG A 49 89.251 6.869 12.328 1.00 0.00 H new ATOM 0 HD3 ARG A 49 90.678 7.874 12.487 1.00 0.00 H new ATOM 0 HE ARG A 49 87.857 8.728 12.857 1.00 0.00 H new ATOM 0 HH11 ARG A 49 91.294 9.575 12.775 1.00 0.00 H new ATOM 0 HH12 ARG A 49 91.050 11.096 13.640 1.00 0.00 H new ATOM 0 HH21 ARG A 49 87.566 10.681 13.959 1.00 0.00 H new ATOM 0 HH22 ARG A 49 88.954 11.718 14.306 1.00 0.00 H new ATOM 495 N VAL A 50 87.354 6.257 7.765 1.00 0.00 N ATOM 496 CA VAL A 50 85.897 6.108 7.820 1.00 0.00 C ATOM 497 C VAL A 50 85.450 5.215 6.661 1.00 0.00 C ATOM 498 O VAL A 50 86.029 5.279 5.577 1.00 0.00 O ATOM 499 CB VAL A 50 85.168 7.477 7.736 1.00 0.00 C ATOM 500 CG1 VAL A 50 83.706 7.352 8.137 1.00 0.00 C ATOM 501 CG2 VAL A 50 85.858 8.514 8.609 1.00 0.00 C ATOM 0 H VAL A 50 87.728 6.323 6.818 1.00 0.00 H new ATOM 0 HA VAL A 50 85.635 5.658 8.777 1.00 0.00 H new ATOM 0 HB VAL A 50 85.212 7.805 6.698 1.00 0.00 H new ATOM 0 HG11 VAL A 50 83.225 8.328 8.067 1.00 0.00 H new ATOM 0 HG12 VAL A 50 83.204 6.651 7.469 1.00 0.00 H new ATOM 0 HG13 VAL A 50 83.640 6.987 9.162 1.00 0.00 H new ATOM 0 HG21 VAL A 50 85.329 9.464 8.533 1.00 0.00 H new ATOM 0 HG22 VAL A 50 85.853 8.178 9.646 1.00 0.00 H new ATOM 0 HG23 VAL A 50 86.887 8.644 8.275 1.00 0.00 H new ATOM 511 N PRO A 51 84.428 4.356 6.859 1.00 0.00 N ATOM 512 CA PRO A 51 83.926 3.451 5.833 1.00 0.00 C ATOM 513 C PRO A 51 84.152 3.955 4.404 1.00 0.00 C ATOM 514 O PRO A 51 84.812 3.280 3.616 1.00 0.00 O ATOM 515 CB PRO A 51 82.429 3.341 6.173 1.00 0.00 C ATOM 516 CG PRO A 51 82.268 3.968 7.535 1.00 0.00 C ATOM 517 CD PRO A 51 83.656 4.171 8.085 1.00 0.00 C ATOM 0 HA PRO A 51 84.449 2.495 5.841 1.00 0.00 H new ATOM 0 HB2 PRO A 51 81.821 3.858 5.431 1.00 0.00 H new ATOM 0 HB3 PRO A 51 82.106 2.300 6.181 1.00 0.00 H new ATOM 0 HG2 PRO A 51 81.737 4.917 7.464 1.00 0.00 H new ATOM 0 HG3 PRO A 51 81.682 3.324 8.191 1.00 0.00 H new ATOM 0 HD2 PRO A 51 83.715 5.039 8.742 1.00 0.00 H new ATOM 0 HD3 PRO A 51 83.999 3.312 8.661 1.00 0.00 H new ATOM 525 N PRO A 52 83.617 5.141 4.041 1.00 0.00 N ATOM 526 CA PRO A 52 83.773 5.697 2.688 1.00 0.00 C ATOM 527 C PRO A 52 85.170 6.233 2.404 1.00 0.00 C ATOM 528 O PRO A 52 85.327 7.398 2.045 1.00 0.00 O ATOM 529 CB PRO A 52 82.752 6.833 2.658 1.00 0.00 C ATOM 530 CG PRO A 52 82.638 7.270 4.075 1.00 0.00 C ATOM 531 CD PRO A 52 82.823 6.031 4.910 1.00 0.00 C ATOM 0 HA PRO A 52 83.621 4.932 1.927 1.00 0.00 H new ATOM 0 HB2 PRO A 52 83.085 7.649 2.017 1.00 0.00 H new ATOM 0 HB3 PRO A 52 81.792 6.493 2.269 1.00 0.00 H new ATOM 0 HG2 PRO A 52 83.394 8.018 4.314 1.00 0.00 H new ATOM 0 HG3 PRO A 52 81.667 7.727 4.265 1.00 0.00 H new ATOM 0 HD2 PRO A 52 83.344 6.250 5.842 1.00 0.00 H new ATOM 0 HD3 PRO A 52 81.867 5.581 5.177 1.00 0.00 H new ATOM 539 N GLU A 53 86.176 5.376 2.541 1.00 0.00 N ATOM 540 CA GLU A 53 87.549 5.761 2.291 1.00 0.00 C ATOM 541 C GLU A 53 88.443 4.527 2.156 1.00 0.00 C ATOM 542 O GLU A 53 88.466 3.877 1.115 1.00 0.00 O ATOM 543 CB GLU A 53 88.047 6.687 3.409 1.00 0.00 C ATOM 544 CG GLU A 53 87.559 8.124 3.287 1.00 0.00 C ATOM 545 CD GLU A 53 86.399 8.434 4.211 1.00 0.00 C ATOM 546 OE1 GLU A 53 85.778 7.483 4.723 1.00 0.00 O ATOM 547 OE2 GLU A 53 86.102 9.631 4.411 1.00 0.00 O ATOM 0 H GLU A 53 86.058 4.404 2.826 1.00 0.00 H new ATOM 0 HA GLU A 53 87.595 6.305 1.348 1.00 0.00 H new ATOM 0 HB2 GLU A 53 87.725 6.285 4.370 1.00 0.00 H new ATOM 0 HB3 GLU A 53 89.137 6.683 3.411 1.00 0.00 H new ATOM 0 HG2 GLU A 53 88.383 8.802 3.507 1.00 0.00 H new ATOM 0 HG3 GLU A 53 87.257 8.313 2.257 1.00 0.00 H new ATOM 554 N ILE A 54 89.187 4.224 3.205 1.00 0.00 N ATOM 555 CA ILE A 54 90.092 3.069 3.206 1.00 0.00 C ATOM 556 C ILE A 54 89.914 2.242 4.467 1.00 0.00 C ATOM 557 O ILE A 54 90.626 1.257 4.673 1.00 0.00 O ATOM 558 CB ILE A 54 91.583 3.475 3.115 1.00 0.00 C ATOM 559 CG1 ILE A 54 91.739 4.927 2.665 1.00 0.00 C ATOM 560 CG2 ILE A 54 92.333 2.533 2.184 1.00 0.00 C ATOM 561 CD1 ILE A 54 93.165 5.304 2.329 1.00 0.00 C ATOM 0 H ILE A 54 89.188 4.759 4.074 1.00 0.00 H new ATOM 0 HA ILE A 54 89.829 2.490 2.321 1.00 0.00 H new ATOM 0 HB ILE A 54 92.016 3.394 4.112 1.00 0.00 H new ATOM 0 HG12 ILE A 54 91.111 5.098 1.791 1.00 0.00 H new ATOM 0 HG13 ILE A 54 91.374 5.585 3.454 1.00 0.00 H new ATOM 0 HG21 ILE A 54 93.380 2.832 2.130 1.00 0.00 H new ATOM 0 HG22 ILE A 54 92.265 1.514 2.565 1.00 0.00 H new ATOM 0 HG23 ILE A 54 91.892 2.578 1.188 1.00 0.00 H new ATOM 0 HD11 ILE A 54 93.202 6.348 2.017 1.00 0.00 H new ATOM 0 HD12 ILE A 54 93.795 5.165 3.208 1.00 0.00 H new ATOM 0 HD13 ILE A 54 93.528 4.671 1.519 1.00 0.00 H new ATOM 573 N LEU A 55 88.993 2.665 5.328 1.00 0.00 N ATOM 574 CA LEU A 55 88.749 1.968 6.593 1.00 0.00 C ATOM 575 C LEU A 55 88.613 0.451 6.421 1.00 0.00 C ATOM 576 O LEU A 55 88.712 -0.295 7.392 1.00 0.00 O ATOM 577 CB LEU A 55 87.510 2.526 7.295 1.00 0.00 C ATOM 578 CG LEU A 55 87.262 1.971 8.701 1.00 0.00 C ATOM 579 CD1 LEU A 55 88.552 1.953 9.509 1.00 0.00 C ATOM 580 CD2 LEU A 55 86.196 2.786 9.419 1.00 0.00 C ATOM 0 H LEU A 55 88.404 3.484 5.176 1.00 0.00 H new ATOM 0 HA LEU A 55 89.627 2.147 7.213 1.00 0.00 H new ATOM 0 HB2 LEU A 55 87.604 3.610 7.359 1.00 0.00 H new ATOM 0 HB3 LEU A 55 86.636 2.318 6.678 1.00 0.00 H new ATOM 0 HG LEU A 55 86.905 0.946 8.603 1.00 0.00 H new ATOM 0 HD11 LEU A 55 88.353 1.555 10.504 1.00 0.00 H new ATOM 0 HD12 LEU A 55 89.287 1.324 9.007 1.00 0.00 H new ATOM 0 HD13 LEU A 55 88.942 2.967 9.595 1.00 0.00 H new ATOM 0 HD21 LEU A 55 86.034 2.376 10.416 1.00 0.00 H new ATOM 0 HD22 LEU A 55 86.524 3.822 9.502 1.00 0.00 H new ATOM 0 HD23 LEU A 55 85.265 2.745 8.854 1.00 0.00 H new