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 40 SER OG : rot -78:sc= 1 USER MOD Set 1.2: A 42 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 28 THR OG1 : rot 44:sc= 0.324 USER MOD Set 2.2: A 37 HIS : no HD1:sc= -2.91! C(o=-2.6!,f=-2.7!) USER MOD Set 3.1: A 20 CYS SG : rot -25:sc= 0.53 USER MOD Set 3.2: A 25 CYS SG : rot 97:sc= -1.32 USER MOD Set 3.3: A 38 HIS : no HD1:sc= -5.44! K(o=-15!,f=-19) USER MOD Set 3.4: A 44 CYS SG : rot 136:sc= -6.91! USER MOD Set 3.5: A 46 HIS :FLIP no HD1:sc= -2.01! C(o=-20!,f=-15!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot -71:sc= 1.06 USER MOD Single : A 30 HIS : no HD1:sc= -20.9! C(o=-21!,f=-21!) USER MOD Single : A 32 THR OG1 : rot -52:sc= -6.36! 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 89.829 -6.250 -1.909 1.00 0.00 N ATOM 52 CA LYS A 19 90.228 -6.294 -0.509 1.00 0.00 C ATOM 53 C LYS A 19 89.729 -5.080 0.262 1.00 0.00 C ATOM 54 O LYS A 19 89.099 -5.205 1.310 1.00 0.00 O ATOM 55 CB LYS A 19 91.753 -6.396 -0.402 1.00 0.00 C ATOM 56 CG LYS A 19 92.226 -7.376 0.661 1.00 0.00 C ATOM 57 CD LYS A 19 91.535 -7.126 1.990 1.00 0.00 C ATOM 58 CE LYS A 19 92.418 -7.528 3.162 1.00 0.00 C ATOM 59 NZ LYS A 19 91.870 -7.050 4.461 1.00 0.00 N ATOM 0 HA LYS A 19 89.771 -7.177 -0.062 1.00 0.00 H new ATOM 0 HB2 LYS A 19 92.157 -6.698 -1.368 1.00 0.00 H new ATOM 0 HB3 LYS A 19 92.160 -5.409 -0.181 1.00 0.00 H new ATOM 0 HG2 LYS A 19 92.028 -8.396 0.332 1.00 0.00 H new ATOM 0 HG3 LYS A 19 93.305 -7.286 0.787 1.00 0.00 H new ATOM 0 HD2 LYS A 19 91.276 -6.071 2.074 1.00 0.00 H new ATOM 0 HD3 LYS A 19 90.601 -7.687 2.027 1.00 0.00 H new ATOM 0 HE2 LYS A 19 92.516 -8.613 3.187 1.00 0.00 H new ATOM 0 HE3 LYS A 19 93.419 -7.121 3.019 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 92.501 -7.345 5.233 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 91.800 -6.012 4.448 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 90.925 -7.459 4.611 1.00 0.00 H new ATOM 73 N CYS A 20 90.022 -3.914 -0.273 1.00 0.00 N ATOM 74 CA CYS A 20 89.631 -2.647 0.346 1.00 0.00 C ATOM 75 C CYS A 20 88.130 -2.359 0.246 1.00 0.00 C ATOM 76 O CYS A 20 87.592 -1.623 1.075 1.00 0.00 O ATOM 77 CB CYS A 20 90.404 -1.483 -0.269 1.00 0.00 C ATOM 78 SG CYS A 20 90.106 0.107 0.569 1.00 0.00 S ATOM 0 H CYS A 20 90.537 -3.808 -1.147 1.00 0.00 H new ATOM 0 HA CYS A 20 89.876 -2.747 1.403 1.00 0.00 H new ATOM 0 HB2 CYS A 20 91.470 -1.708 -0.237 1.00 0.00 H new ATOM 0 HB3 CYS A 20 90.129 -1.389 -1.320 1.00 0.00 H new ATOM 0 HG CYS A 20 88.948 0.076 1.159 1.00 0.00 H new ATOM 83 N PRO A 21 87.423 -2.892 -0.766 1.00 0.00 N ATOM 84 CA PRO A 21 85.987 -2.638 -0.916 1.00 0.00 C ATOM 85 C PRO A 21 85.215 -2.897 0.370 1.00 0.00 C ATOM 86 O PRO A 21 84.518 -3.902 0.501 1.00 0.00 O ATOM 87 CB PRO A 21 85.568 -3.613 -2.015 1.00 0.00 C ATOM 88 CG PRO A 21 86.802 -3.810 -2.823 1.00 0.00 C ATOM 89 CD PRO A 21 87.940 -3.760 -1.841 1.00 0.00 C ATOM 0 HA PRO A 21 85.777 -1.596 -1.158 1.00 0.00 H new ATOM 0 HB2 PRO A 21 85.212 -4.555 -1.597 1.00 0.00 H new ATOM 0 HB3 PRO A 21 84.757 -3.206 -2.620 1.00 0.00 H new ATOM 0 HG2 PRO A 21 86.779 -4.765 -3.348 1.00 0.00 H new ATOM 0 HG3 PRO A 21 86.903 -3.033 -3.580 1.00 0.00 H new ATOM 0 HD2 PRO A 21 88.194 -4.753 -1.469 1.00 0.00 H new ATOM 0 HD3 PRO A 21 88.843 -3.348 -2.292 1.00 0.00 H new ATOM 97 N THR A 22 85.361 -1.984 1.325 1.00 0.00 N ATOM 98 CA THR A 22 84.690 -2.103 2.608 1.00 0.00 C ATOM 99 C THR A 22 83.268 -1.562 2.513 1.00 0.00 C ATOM 100 O THR A 22 82.894 -0.971 1.499 1.00 0.00 O ATOM 101 CB THR A 22 85.482 -1.336 3.667 1.00 0.00 C ATOM 102 OG1 THR A 22 86.329 -0.375 3.059 1.00 0.00 O ATOM 103 CG2 THR A 22 86.348 -2.225 4.530 1.00 0.00 C ATOM 0 H THR A 22 85.942 -1.151 1.230 1.00 0.00 H new ATOM 0 HA THR A 22 84.637 -3.154 2.891 1.00 0.00 H new ATOM 0 HB THR A 22 84.732 -0.862 4.300 1.00 0.00 H new ATOM 0 HG1 THR A 22 87.070 -0.831 2.607 1.00 0.00 H new ATOM 0 HG21 THR A 22 86.882 -1.616 5.259 1.00 0.00 H new ATOM 0 HG22 THR A 22 85.721 -2.949 5.051 1.00 0.00 H new ATOM 0 HG23 THR A 22 87.067 -2.753 3.903 1.00 0.00 H new ATOM 111 N PRO A 23 82.454 -1.736 3.572 1.00 0.00 N ATOM 112 CA PRO A 23 81.076 -1.243 3.587 1.00 0.00 C ATOM 113 C PRO A 23 80.976 0.175 3.043 1.00 0.00 C ATOM 114 O PRO A 23 79.948 0.579 2.501 1.00 0.00 O ATOM 115 CB PRO A 23 80.714 -1.280 5.069 1.00 0.00 C ATOM 116 CG PRO A 23 81.525 -2.402 5.618 1.00 0.00 C ATOM 117 CD PRO A 23 82.813 -2.408 4.837 1.00 0.00 C ATOM 0 HA PRO A 23 80.412 -1.837 2.959 1.00 0.00 H new ATOM 0 HB2 PRO A 23 80.955 -0.337 5.561 1.00 0.00 H new ATOM 0 HB3 PRO A 23 79.647 -1.452 5.214 1.00 0.00 H new ATOM 0 HG2 PRO A 23 81.715 -2.261 6.682 1.00 0.00 H new ATOM 0 HG3 PRO A 23 81.000 -3.351 5.511 1.00 0.00 H new ATOM 0 HD2 PRO A 23 83.604 -1.875 5.364 1.00 0.00 H new ATOM 0 HD3 PRO A 23 83.173 -3.422 4.664 1.00 0.00 H new ATOM 125 N GLY A 24 82.061 0.924 3.191 1.00 0.00 N ATOM 126 CA GLY A 24 82.094 2.285 2.710 1.00 0.00 C ATOM 127 C GLY A 24 82.753 2.400 1.348 1.00 0.00 C ATOM 128 O GLY A 24 82.085 2.693 0.355 1.00 0.00 O ATOM 0 H GLY A 24 82.921 0.608 3.638 1.00 0.00 H new ATOM 0 HA2 GLY A 24 81.077 2.672 2.652 1.00 0.00 H new ATOM 0 HA3 GLY A 24 82.632 2.907 3.425 1.00 0.00 H new ATOM 132 N CYS A 25 84.068 2.175 1.295 1.00 0.00 N ATOM 133 CA CYS A 25 84.807 2.270 0.036 1.00 0.00 C ATOM 134 C CYS A 25 84.083 1.550 -1.100 1.00 0.00 C ATOM 135 O CYS A 25 83.261 0.665 -0.864 1.00 0.00 O ATOM 136 CB CYS A 25 86.226 1.702 0.164 1.00 0.00 C ATOM 137 SG CYS A 25 87.246 2.105 -1.302 1.00 0.00 S ATOM 0 H CYS A 25 84.639 1.928 2.103 1.00 0.00 H new ATOM 0 HA CYS A 25 84.870 3.333 -0.199 1.00 0.00 H new ATOM 0 HB2 CYS A 25 86.700 2.103 1.060 1.00 0.00 H new ATOM 0 HB3 CYS A 25 86.176 0.620 0.287 1.00 0.00 H new ATOM 0 HG CYS A 25 87.968 3.157 -1.053 1.00 0.00 H new ATOM 142 N ASP A 26 84.391 1.944 -2.336 1.00 0.00 N ATOM 143 CA ASP A 26 83.771 1.341 -3.507 1.00 0.00 C ATOM 144 C ASP A 26 84.787 0.543 -4.322 1.00 0.00 C ATOM 145 O ASP A 26 84.436 -0.440 -4.973 1.00 0.00 O ATOM 146 CB ASP A 26 83.150 2.434 -4.374 1.00 0.00 C ATOM 147 CG ASP A 26 82.106 1.894 -5.332 1.00 0.00 C ATOM 148 OD1 ASP A 26 80.968 1.636 -4.886 1.00 0.00 O ATOM 149 OD2 ASP A 26 82.425 1.731 -6.527 1.00 0.00 O ATOM 0 H ASP A 26 85.067 2.678 -2.548 1.00 0.00 H new ATOM 0 HA ASP A 26 82.996 0.653 -3.171 1.00 0.00 H new ATOM 0 HB2 ASP A 26 82.694 3.187 -3.732 1.00 0.00 H new ATOM 0 HB3 ASP A 26 83.936 2.933 -4.942 1.00 0.00 H new ATOM 154 N GLY A 27 86.044 0.978 -4.292 1.00 0.00 N ATOM 155 CA GLY A 27 87.085 0.299 -5.045 1.00 0.00 C ATOM 156 C GLY A 27 87.136 0.780 -6.471 1.00 0.00 C ATOM 157 O GLY A 27 86.968 0.009 -7.418 1.00 0.00 O ATOM 0 H GLY A 27 86.360 1.789 -3.760 1.00 0.00 H new ATOM 0 HA2 GLY A 27 88.050 0.468 -4.568 1.00 0.00 H new ATOM 0 HA3 GLY A 27 86.905 -0.776 -5.028 1.00 0.00 H new ATOM 161 N THR A 28 87.353 2.068 -6.602 1.00 0.00 N ATOM 162 CA THR A 28 87.423 2.723 -7.881 1.00 0.00 C ATOM 163 C THR A 28 88.122 4.071 -7.732 1.00 0.00 C ATOM 164 O THR A 28 87.756 4.879 -6.879 1.00 0.00 O ATOM 165 CB THR A 28 86.007 2.892 -8.435 1.00 0.00 C ATOM 166 OG1 THR A 28 85.697 1.853 -9.347 1.00 0.00 O ATOM 167 CG2 THR A 28 85.764 4.209 -9.141 1.00 0.00 C ATOM 0 H THR A 28 87.487 2.696 -5.810 1.00 0.00 H new ATOM 0 HA THR A 28 88.001 2.119 -8.581 1.00 0.00 H new ATOM 0 HB THR A 28 85.364 2.861 -7.555 1.00 0.00 H new ATOM 0 HG1 THR A 28 85.999 0.996 -8.981 1.00 0.00 H new ATOM 0 HG21 THR A 28 84.736 4.244 -9.502 1.00 0.00 H new ATOM 0 HG22 THR A 28 85.933 5.031 -8.446 1.00 0.00 H new ATOM 0 HG23 THR A 28 86.448 4.301 -9.985 1.00 0.00 H new ATOM 175 N GLY A 29 89.124 4.304 -8.566 1.00 0.00 N ATOM 176 CA GLY A 29 89.852 5.556 -8.513 1.00 0.00 C ATOM 177 C GLY A 29 91.009 5.529 -7.531 1.00 0.00 C ATOM 178 O GLY A 29 91.143 6.433 -6.724 1.00 0.00 O ATOM 0 H GLY A 29 89.447 3.649 -9.279 1.00 0.00 H new ATOM 0 HA2 GLY A 29 90.232 5.791 -9.507 1.00 0.00 H new ATOM 0 HA3 GLY A 29 89.166 6.357 -8.236 1.00 0.00 H new ATOM 182 N HIS A 30 91.851 4.496 -7.638 1.00 0.00 N ATOM 183 CA HIS A 30 93.056 4.296 -6.796 1.00 0.00 C ATOM 184 C HIS A 30 93.461 5.517 -5.960 1.00 0.00 C ATOM 185 O HIS A 30 92.766 6.523 -5.907 1.00 0.00 O ATOM 186 CB HIS A 30 94.195 3.934 -7.734 1.00 0.00 C ATOM 187 CG HIS A 30 95.213 2.950 -7.230 1.00 0.00 C ATOM 188 ND1 HIS A 30 96.480 3.346 -6.868 1.00 0.00 N ATOM 189 CD2 HIS A 30 95.137 1.600 -7.158 1.00 0.00 C ATOM 190 CE1 HIS A 30 97.143 2.232 -6.597 1.00 0.00 C ATOM 191 NE2 HIS A 30 96.367 1.152 -6.756 1.00 0.00 N ATOM 0 H HIS A 30 91.719 3.754 -8.325 1.00 0.00 H new ATOM 0 HA HIS A 30 92.828 3.513 -6.072 1.00 0.00 H new ATOM 0 HB2 HIS A 30 93.763 3.533 -8.651 1.00 0.00 H new ATOM 0 HB3 HIS A 30 94.717 4.853 -8.002 1.00 0.00 H new ATOM 0 HD2 HIS A 30 94.271 0.992 -7.376 1.00 0.00 H new ATOM 0 HE1 HIS A 30 98.177 2.199 -6.287 1.00 0.00 H new ATOM 0 HE2 HIS A 30 96.640 0.181 -6.606 1.00 0.00 H new ATOM 199 N VAL A 31 94.611 5.407 -5.306 1.00 0.00 N ATOM 200 CA VAL A 31 95.132 6.493 -4.463 1.00 0.00 C ATOM 201 C VAL A 31 95.196 7.837 -5.195 1.00 0.00 C ATOM 202 O VAL A 31 94.931 8.878 -4.596 1.00 0.00 O ATOM 203 CB VAL A 31 96.533 6.160 -3.912 1.00 0.00 C ATOM 204 CG1 VAL A 31 97.552 6.068 -5.039 1.00 0.00 C ATOM 205 CG2 VAL A 31 96.959 7.194 -2.877 1.00 0.00 C ATOM 0 H VAL A 31 95.206 4.579 -5.339 1.00 0.00 H new ATOM 0 HA VAL A 31 94.424 6.585 -3.639 1.00 0.00 H new ATOM 0 HB VAL A 31 96.486 5.187 -3.424 1.00 0.00 H new ATOM 0 HG11 VAL A 31 98.532 5.832 -4.625 1.00 0.00 H new ATOM 0 HG12 VAL A 31 97.254 5.284 -5.736 1.00 0.00 H new ATOM 0 HG13 VAL A 31 97.600 7.022 -5.565 1.00 0.00 H new ATOM 0 HG21 VAL A 31 97.950 6.943 -2.499 1.00 0.00 H new ATOM 0 HG22 VAL A 31 96.986 8.181 -3.339 1.00 0.00 H new ATOM 0 HG23 VAL A 31 96.246 7.198 -2.052 1.00 0.00 H new ATOM 215 N THR A 32 95.542 7.824 -6.477 1.00 0.00 N ATOM 216 CA THR A 32 95.622 9.049 -7.250 1.00 0.00 C ATOM 217 C THR A 32 94.555 9.055 -8.335 1.00 0.00 C ATOM 218 O THR A 32 94.377 10.048 -9.038 1.00 0.00 O ATOM 219 CB THR A 32 97.002 9.171 -7.898 1.00 0.00 C ATOM 220 OG1 THR A 32 97.108 8.276 -8.987 1.00 0.00 O ATOM 221 CG2 THR A 32 98.146 8.869 -6.956 1.00 0.00 C ATOM 0 H THR A 32 95.771 6.978 -6.999 1.00 0.00 H new ATOM 0 HA THR A 32 95.460 9.893 -6.580 1.00 0.00 H new ATOM 0 HB THR A 32 97.083 10.211 -8.213 1.00 0.00 H new ATOM 0 HG1 THR A 32 96.862 7.374 -8.694 1.00 0.00 H new ATOM 0 HG21 THR A 32 99.092 8.976 -7.487 1.00 0.00 H new ATOM 0 HG22 THR A 32 98.120 9.564 -6.117 1.00 0.00 H new ATOM 0 HG23 THR A 32 98.052 7.849 -6.585 1.00 0.00 H new ATOM 229 N GLY A 33 93.864 7.926 -8.488 1.00 0.00 N ATOM 230 CA GLY A 33 92.864 7.817 -9.511 1.00 0.00 C ATOM 231 C GLY A 33 93.514 7.694 -10.865 1.00 0.00 C ATOM 232 O GLY A 33 92.857 7.779 -11.901 1.00 0.00 O ATOM 0 H GLY A 33 93.987 7.091 -7.916 1.00 0.00 H new ATOM 0 HA2 GLY A 33 92.234 6.948 -9.322 1.00 0.00 H new ATOM 0 HA3 GLY A 33 92.215 8.692 -9.490 1.00 0.00 H new ATOM 236 N LEU A 34 94.823 7.463 -10.840 1.00 0.00 N ATOM 237 CA LEU A 34 95.600 7.305 -12.055 1.00 0.00 C ATOM 238 C LEU A 34 95.764 5.832 -12.351 1.00 0.00 C ATOM 239 O LEU A 34 96.402 5.435 -13.327 1.00 0.00 O ATOM 240 CB LEU A 34 96.958 7.973 -11.914 1.00 0.00 C ATOM 241 CG LEU A 34 96.868 9.396 -11.402 1.00 0.00 C ATOM 242 CD1 LEU A 34 98.197 9.850 -10.818 1.00 0.00 C ATOM 243 CD2 LEU A 34 96.416 10.338 -12.509 1.00 0.00 C ATOM 0 H LEU A 34 95.368 7.381 -9.981 1.00 0.00 H new ATOM 0 HA LEU A 34 95.075 7.785 -12.881 1.00 0.00 H new ATOM 0 HB2 LEU A 34 97.576 7.387 -11.234 1.00 0.00 H new ATOM 0 HB3 LEU A 34 97.459 7.972 -12.882 1.00 0.00 H new ATOM 0 HG LEU A 34 96.124 9.422 -10.606 1.00 0.00 H new ATOM 0 HD11 LEU A 34 98.105 10.875 -10.458 1.00 0.00 H new ATOM 0 HD12 LEU A 34 98.472 9.197 -9.989 1.00 0.00 H new ATOM 0 HD13 LEU A 34 98.967 9.804 -11.588 1.00 0.00 H new ATOM 0 HD21 LEU A 34 96.358 11.355 -12.120 1.00 0.00 H new ATOM 0 HD22 LEU A 34 97.132 10.304 -13.331 1.00 0.00 H new ATOM 0 HD23 LEU A 34 95.434 10.031 -12.870 1.00 0.00 H new ATOM 255 N TYR A 35 95.160 5.028 -11.486 1.00 0.00 N ATOM 256 CA TYR A 35 95.204 3.587 -11.622 1.00 0.00 C ATOM 257 C TYR A 35 93.816 3.088 -12.005 1.00 0.00 C ATOM 258 O TYR A 35 92.824 3.791 -11.803 1.00 0.00 O ATOM 259 CB TYR A 35 95.657 2.909 -10.323 1.00 0.00 C ATOM 260 CG TYR A 35 96.916 3.480 -9.705 1.00 0.00 C ATOM 261 CD1 TYR A 35 96.992 4.818 -9.384 1.00 0.00 C ATOM 262 CD2 TYR A 35 98.020 2.682 -9.431 1.00 0.00 C ATOM 263 CE1 TYR A 35 98.129 5.358 -8.816 1.00 0.00 C ATOM 264 CE2 TYR A 35 99.160 3.211 -8.863 1.00 0.00 C ATOM 265 CZ TYR A 35 99.210 4.550 -8.559 1.00 0.00 C ATOM 266 OH TYR A 35 100.345 5.083 -7.994 1.00 0.00 O ATOM 0 H TYR A 35 94.631 5.357 -10.678 1.00 0.00 H new ATOM 0 HA TYR A 35 95.929 3.334 -12.396 1.00 0.00 H new ATOM 0 HB2 TYR A 35 94.849 2.979 -9.594 1.00 0.00 H new ATOM 0 HB3 TYR A 35 95.817 1.849 -10.521 1.00 0.00 H new ATOM 0 HD1 TYR A 35 96.144 5.458 -9.581 1.00 0.00 H new ATOM 0 HD2 TYR A 35 97.985 1.629 -9.667 1.00 0.00 H new ATOM 0 HE1 TYR A 35 98.168 6.410 -8.575 1.00 0.00 H new ATOM 0 HE2 TYR A 35 100.009 2.576 -8.658 1.00 0.00 H new ATOM 0 HH TYR A 35 101.015 4.377 -7.877 1.00 0.00 H new ATOM 276 N PRO A 36 93.700 1.876 -12.545 1.00 0.00 N ATOM 277 CA PRO A 36 92.401 1.334 -12.911 1.00 0.00 C ATOM 278 C PRO A 36 91.636 0.853 -11.682 1.00 0.00 C ATOM 279 O PRO A 36 91.161 -0.283 -11.648 1.00 0.00 O ATOM 280 CB PRO A 36 92.757 0.165 -13.827 1.00 0.00 C ATOM 281 CG PRO A 36 94.097 -0.287 -13.357 1.00 0.00 C ATOM 282 CD PRO A 36 94.801 0.935 -12.824 1.00 0.00 C ATOM 0 HA PRO A 36 91.752 2.070 -13.386 1.00 0.00 H new ATOM 0 HB2 PRO A 36 92.020 -0.635 -13.753 1.00 0.00 H new ATOM 0 HB3 PRO A 36 92.787 0.475 -14.872 1.00 0.00 H new ATOM 0 HG2 PRO A 36 94.000 -1.047 -12.582 1.00 0.00 H new ATOM 0 HG3 PRO A 36 94.663 -0.735 -14.174 1.00 0.00 H new ATOM 0 HD2 PRO A 36 95.372 0.708 -11.924 1.00 0.00 H new ATOM 0 HD3 PRO A 36 95.502 1.343 -13.552 1.00 0.00 H new ATOM 290 N HIS A 37 91.565 1.715 -10.649 1.00 0.00 N ATOM 291 CA HIS A 37 90.906 1.388 -9.393 1.00 0.00 C ATOM 292 C HIS A 37 91.932 0.780 -8.474 1.00 0.00 C ATOM 293 O HIS A 37 93.104 0.686 -8.826 1.00 0.00 O ATOM 294 CB HIS A 37 89.724 0.424 -9.565 1.00 0.00 C ATOM 295 CG HIS A 37 88.889 0.688 -10.782 1.00 0.00 C ATOM 296 ND1 HIS A 37 88.354 -0.338 -11.520 1.00 0.00 N ATOM 297 CD2 HIS A 37 88.543 1.868 -11.350 1.00 0.00 C ATOM 298 CE1 HIS A 37 87.702 0.232 -12.515 1.00 0.00 C ATOM 299 NE2 HIS A 37 87.788 1.570 -12.453 1.00 0.00 N ATOM 0 H HIS A 37 91.965 2.653 -10.673 1.00 0.00 H new ATOM 0 HA HIS A 37 90.492 2.307 -8.978 1.00 0.00 H new ATOM 0 HB2 HIS A 37 90.105 -0.596 -9.614 1.00 0.00 H new ATOM 0 HB3 HIS A 37 89.088 0.485 -8.682 1.00 0.00 H new ATOM 0 HD2 HIS A 37 88.811 2.854 -11.000 1.00 0.00 H new ATOM 0 HE1 HIS A 37 87.167 -0.309 -13.282 1.00 0.00 H new ATOM 0 HE2 HIS A 37 87.371 2.237 -13.103 1.00 0.00 H new ATOM 307 N HIS A 38 91.495 0.355 -7.314 1.00 0.00 N ATOM 308 CA HIS A 38 92.404 -0.262 -6.358 1.00 0.00 C ATOM 309 C HIS A 38 91.805 -1.522 -5.752 1.00 0.00 C ATOM 310 O HIS A 38 92.426 -2.584 -5.790 1.00 0.00 O ATOM 311 CB HIS A 38 92.811 0.729 -5.264 1.00 0.00 C ATOM 312 CG HIS A 38 91.676 1.227 -4.435 1.00 0.00 C ATOM 313 ND1 HIS A 38 90.916 2.325 -4.758 1.00 0.00 N ATOM 314 CD2 HIS A 38 91.179 0.753 -3.272 1.00 0.00 C ATOM 315 CE1 HIS A 38 89.990 2.479 -3.796 1.00 0.00 C ATOM 316 NE2 HIS A 38 90.109 1.542 -2.865 1.00 0.00 N ATOM 0 H HIS A 38 90.526 0.420 -7.004 1.00 0.00 H new ATOM 0 HA HIS A 38 93.302 -0.552 -6.903 1.00 0.00 H new ATOM 0 HB2 HIS A 38 93.541 0.251 -4.610 1.00 0.00 H new ATOM 0 HB3 HIS A 38 93.308 1.581 -5.728 1.00 0.00 H new ATOM 0 HD2 HIS A 38 91.555 -0.108 -2.739 1.00 0.00 H new ATOM 0 HE1 HIS A 38 89.247 3.263 -3.783 1.00 0.00 H new ATOM 0 HE2 HIS A 38 89.537 1.425 -2.028 1.00 0.00 H new ATOM 324 N ARG A 39 90.605 -1.408 -5.190 1.00 0.00 N ATOM 325 CA ARG A 39 89.938 -2.554 -4.572 1.00 0.00 C ATOM 326 C ARG A 39 90.942 -3.404 -3.804 1.00 0.00 C ATOM 327 O ARG A 39 90.835 -4.630 -3.759 1.00 0.00 O ATOM 328 CB ARG A 39 89.241 -3.408 -5.633 1.00 0.00 C ATOM 329 CG ARG A 39 88.518 -2.594 -6.693 1.00 0.00 C ATOM 330 CD ARG A 39 87.422 -3.404 -7.361 1.00 0.00 C ATOM 331 NE ARG A 39 86.238 -3.528 -6.514 1.00 0.00 N ATOM 332 CZ ARG A 39 85.313 -4.473 -6.664 1.00 0.00 C ATOM 333 NH1 ARG A 39 85.426 -5.373 -7.634 1.00 0.00 N ATOM 334 NH2 ARG A 39 84.271 -4.516 -5.847 1.00 0.00 N ATOM 0 H ARG A 39 90.075 -0.538 -5.149 1.00 0.00 H new ATOM 0 HA ARG A 39 89.189 -2.176 -3.877 1.00 0.00 H new ATOM 0 HB2 ARG A 39 89.981 -4.045 -6.118 1.00 0.00 H new ATOM 0 HB3 ARG A 39 88.525 -4.068 -5.143 1.00 0.00 H new ATOM 0 HG2 ARG A 39 88.087 -1.702 -6.238 1.00 0.00 H new ATOM 0 HG3 ARG A 39 89.232 -2.256 -7.444 1.00 0.00 H new ATOM 0 HD2 ARG A 39 87.145 -2.931 -8.303 1.00 0.00 H new ATOM 0 HD3 ARG A 39 87.801 -4.397 -7.602 1.00 0.00 H new ATOM 0 HE ARG A 39 86.113 -2.850 -5.763 1.00 0.00 H new ATOM 0 HH11 ARG A 39 86.224 -5.342 -8.268 1.00 0.00 H new ATOM 0 HH12 ARG A 39 84.714 -6.095 -7.745 1.00 0.00 H new ATOM 0 HH21 ARG A 39 84.178 -3.825 -5.103 1.00 0.00 H new ATOM 0 HH22 ARG A 39 83.562 -5.240 -5.962 1.00 0.00 H new ATOM 348 N SER A 40 91.941 -2.744 -3.227 1.00 0.00 N ATOM 349 CA SER A 40 92.976 -3.446 -2.489 1.00 0.00 C ATOM 350 C SER A 40 93.443 -2.651 -1.273 1.00 0.00 C ATOM 351 O SER A 40 93.199 -3.059 -0.138 1.00 0.00 O ATOM 352 CB SER A 40 94.169 -3.744 -3.400 1.00 0.00 C ATOM 353 OG SER A 40 94.612 -2.572 -4.063 1.00 0.00 O ATOM 0 H SER A 40 92.053 -1.731 -3.258 1.00 0.00 H new ATOM 0 HA SER A 40 92.545 -4.382 -2.134 1.00 0.00 H new ATOM 0 HB2 SER A 40 94.985 -4.162 -2.810 1.00 0.00 H new ATOM 0 HB3 SER A 40 93.889 -4.498 -4.136 1.00 0.00 H new ATOM 0 HG SER A 40 94.013 -2.374 -4.813 1.00 0.00 H new ATOM 359 N LEU A 41 94.124 -1.521 -1.512 1.00 0.00 N ATOM 360 CA LEU A 41 94.644 -0.683 -0.427 1.00 0.00 C ATOM 361 C LEU A 41 95.793 0.182 -0.924 1.00 0.00 C ATOM 362 O LEU A 41 95.796 1.400 -0.739 1.00 0.00 O ATOM 363 CB LEU A 41 95.150 -1.547 0.731 1.00 0.00 C ATOM 364 CG LEU A 41 95.945 -2.779 0.296 1.00 0.00 C ATOM 365 CD1 LEU A 41 97.429 -2.579 0.547 1.00 0.00 C ATOM 366 CD2 LEU A 41 95.445 -4.024 1.017 1.00 0.00 C ATOM 0 H LEU A 41 94.326 -1.168 -2.447 1.00 0.00 H new ATOM 0 HA LEU A 41 93.828 -0.049 -0.081 1.00 0.00 H new ATOM 0 HB2 LEU A 41 95.777 -0.935 1.379 1.00 0.00 H new ATOM 0 HB3 LEU A 41 94.297 -1.871 1.327 1.00 0.00 H new ATOM 0 HG LEU A 41 95.795 -2.918 -0.775 1.00 0.00 H new ATOM 0 HD11 LEU A 41 97.975 -3.468 0.230 1.00 0.00 H new ATOM 0 HD12 LEU A 41 97.781 -1.716 -0.019 1.00 0.00 H new ATOM 0 HD13 LEU A 41 97.599 -2.409 1.610 1.00 0.00 H new ATOM 0 HD21 LEU A 41 96.024 -4.889 0.693 1.00 0.00 H new ATOM 0 HD22 LEU A 41 95.560 -3.892 2.093 1.00 0.00 H new ATOM 0 HD23 LEU A 41 94.393 -4.183 0.782 1.00 0.00 H new ATOM 378 N SER A 42 96.778 -0.467 -1.552 1.00 0.00 N ATOM 379 CA SER A 42 97.952 0.224 -2.082 1.00 0.00 C ATOM 380 C SER A 42 97.553 1.530 -2.753 1.00 0.00 C ATOM 381 O SER A 42 98.312 2.499 -2.755 1.00 0.00 O ATOM 382 CB SER A 42 98.692 -0.672 -3.077 1.00 0.00 C ATOM 383 OG SER A 42 97.796 -1.242 -4.014 1.00 0.00 O ATOM 0 H SER A 42 96.783 -1.475 -1.705 1.00 0.00 H new ATOM 0 HA SER A 42 98.617 0.453 -1.249 1.00 0.00 H new ATOM 0 HB2 SER A 42 99.450 -0.090 -3.601 1.00 0.00 H new ATOM 0 HB3 SER A 42 99.214 -1.464 -2.540 1.00 0.00 H new ATOM 0 HG SER A 42 98.294 -1.809 -4.640 1.00 0.00 H new ATOM 389 N GLY A 43 96.348 1.552 -3.305 1.00 0.00 N ATOM 390 CA GLY A 43 95.852 2.739 -3.937 1.00 0.00 C ATOM 391 C GLY A 43 94.911 3.464 -3.020 1.00 0.00 C ATOM 392 O GLY A 43 95.334 4.063 -2.033 1.00 0.00 O ATOM 0 H GLY A 43 95.707 0.758 -3.322 1.00 0.00 H new ATOM 0 HA2 GLY A 43 96.683 3.391 -4.205 1.00 0.00 H new ATOM 0 HA3 GLY A 43 95.340 2.479 -4.863 1.00 0.00 H new ATOM 396 N CYS A 44 93.630 3.378 -3.328 1.00 0.00 N ATOM 397 CA CYS A 44 92.602 4.022 -2.495 1.00 0.00 C ATOM 398 C CYS A 44 92.961 5.490 -2.216 1.00 0.00 C ATOM 399 O CYS A 44 93.886 5.767 -1.450 1.00 0.00 O ATOM 400 CB CYS A 44 92.470 3.281 -1.163 1.00 0.00 C ATOM 401 SG CYS A 44 90.849 3.470 -0.359 1.00 0.00 S ATOM 0 H CYS A 44 93.268 2.876 -4.139 1.00 0.00 H new ATOM 0 HA CYS A 44 91.657 3.985 -3.038 1.00 0.00 H new ATOM 0 HB2 CYS A 44 92.658 2.220 -1.330 1.00 0.00 H new ATOM 0 HB3 CYS A 44 93.244 3.639 -0.483 1.00 0.00 H new ATOM 0 HG CYS A 44 90.446 2.315 0.082 1.00 0.00 H new ATOM 406 N PRO A 45 92.246 6.456 -2.831 1.00 0.00 N ATOM 407 CA PRO A 45 92.508 7.889 -2.647 1.00 0.00 C ATOM 408 C PRO A 45 91.614 8.537 -1.597 1.00 0.00 C ATOM 409 O PRO A 45 91.662 9.749 -1.394 1.00 0.00 O ATOM 410 CB PRO A 45 92.107 8.430 -4.008 1.00 0.00 C ATOM 411 CG PRO A 45 90.881 7.644 -4.323 1.00 0.00 C ATOM 412 CD PRO A 45 91.124 6.251 -3.770 1.00 0.00 C ATOM 0 HA PRO A 45 93.529 8.082 -2.317 1.00 0.00 H new ATOM 0 HB2 PRO A 45 91.905 9.501 -3.975 1.00 0.00 H new ATOM 0 HB3 PRO A 45 92.889 8.276 -4.752 1.00 0.00 H new ATOM 0 HG2 PRO A 45 90.000 8.096 -3.868 1.00 0.00 H new ATOM 0 HG3 PRO A 45 90.704 7.612 -5.398 1.00 0.00 H new ATOM 0 HD2 PRO A 45 90.242 5.858 -3.265 1.00 0.00 H new ATOM 0 HD3 PRO A 45 91.382 5.543 -4.558 1.00 0.00 H new ATOM 420 N HIS A 46 90.767 7.741 -0.971 1.00 0.00 N ATOM 421 CA HIS A 46 89.832 8.256 0.010 1.00 0.00 C ATOM 422 C HIS A 46 90.536 8.704 1.297 1.00 0.00 C ATOM 423 O HIS A 46 90.747 9.898 1.497 1.00 0.00 O ATOM 424 CB HIS A 46 88.763 7.206 0.299 1.00 0.00 C ATOM 425 CG HIS A 46 88.175 6.551 -0.927 1.00 0.00 C ATOM 426 ND1 HIS A 46 88.141 5.237 -1.266 1.00 0.00 N flip ATOM 427 CD2 HIS A 46 87.497 7.270 -1.884 1.00 0.00 C flip ATOM 428 CE1 HIS A 46 87.436 5.140 -2.434 1.00 0.00 C flip ATOM 429 NE2 HIS A 46 87.070 6.382 -2.769 1.00 0.00 N flip ATOM 0 H HIS A 46 90.708 6.734 -1.125 1.00 0.00 H new ATOM 0 HA HIS A 46 89.355 9.144 -0.406 1.00 0.00 H new ATOM 0 HB2 HIS A 46 89.195 6.433 0.935 1.00 0.00 H new ATOM 0 HB3 HIS A 46 87.958 7.673 0.866 1.00 0.00 H new ATOM 0 HD2 HIS A 46 87.344 8.339 -1.909 1.00 0.00 H new ATOM 0 HE1 HIS A 46 87.217 4.235 -2.981 1.00 0.00 H new ATOM 0 HE2 HIS A 46 86.530 6.616 -3.602 1.00 0.00 H new ATOM 437 N LYS A 47 90.867 7.753 2.177 1.00 0.00 N ATOM 438 CA LYS A 47 91.529 8.054 3.448 1.00 0.00 C ATOM 439 C LYS A 47 90.744 9.097 4.235 1.00 0.00 C ATOM 440 O LYS A 47 91.240 10.184 4.534 1.00 0.00 O ATOM 441 CB LYS A 47 92.987 8.499 3.228 1.00 0.00 C ATOM 442 CG LYS A 47 93.160 9.932 2.737 1.00 0.00 C ATOM 443 CD LYS A 47 94.054 10.735 3.668 1.00 0.00 C ATOM 444 CE LYS A 47 94.904 11.735 2.901 1.00 0.00 C ATOM 445 NZ LYS A 47 94.154 12.986 2.597 1.00 0.00 N ATOM 0 H LYS A 47 90.685 6.760 2.029 1.00 0.00 H new ATOM 0 HA LYS A 47 91.553 7.138 4.038 1.00 0.00 H new ATOM 0 HB2 LYS A 47 93.531 8.385 4.166 1.00 0.00 H new ATOM 0 HB3 LYS A 47 93.451 7.826 2.507 1.00 0.00 H new ATOM 0 HG2 LYS A 47 93.589 9.925 1.735 1.00 0.00 H new ATOM 0 HG3 LYS A 47 92.185 10.413 2.663 1.00 0.00 H new ATOM 0 HD2 LYS A 47 93.440 11.262 4.398 1.00 0.00 H new ATOM 0 HD3 LYS A 47 94.701 10.058 4.226 1.00 0.00 H new ATOM 0 HE2 LYS A 47 95.793 11.977 3.483 1.00 0.00 H new ATOM 0 HE3 LYS A 47 95.246 11.282 1.971 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 94.769 13.641 2.073 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 93.319 12.759 2.020 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 93.849 13.433 3.485 1.00 0.00 H new ATOM 459 N ASP A 48 89.512 8.746 4.585 1.00 0.00 N ATOM 460 CA ASP A 48 88.654 9.647 5.348 1.00 0.00 C ATOM 461 C ASP A 48 88.347 9.069 6.727 1.00 0.00 C ATOM 462 O ASP A 48 87.731 9.732 7.560 1.00 0.00 O ATOM 463 CB ASP A 48 87.353 9.914 4.587 1.00 0.00 C ATOM 464 CG ASP A 48 87.175 11.374 4.223 1.00 0.00 C ATOM 465 OD1 ASP A 48 87.535 12.238 5.048 1.00 0.00 O ATOM 466 OD2 ASP A 48 86.665 11.653 3.117 1.00 0.00 O ATOM 0 H ASP A 48 89.086 7.849 4.354 1.00 0.00 H new ATOM 0 HA ASP A 48 89.185 10.589 5.482 1.00 0.00 H new ATOM 0 HB2 ASP A 48 87.339 9.313 3.678 1.00 0.00 H new ATOM 0 HB3 ASP A 48 86.509 9.590 5.195 1.00 0.00 H new ATOM 471 N ARG A 49 88.780 7.829 6.956 1.00 0.00 N ATOM 472 CA ARG A 49 88.552 7.150 8.239 1.00 0.00 C ATOM 473 C ARG A 49 87.096 7.266 8.710 1.00 0.00 C ATOM 474 O ARG A 49 86.664 8.323 9.161 1.00 0.00 O ATOM 475 CB ARG A 49 89.499 7.696 9.314 1.00 0.00 C ATOM 476 CG ARG A 49 89.225 9.136 9.729 1.00 0.00 C ATOM 477 CD ARG A 49 90.008 9.520 10.979 1.00 0.00 C ATOM 478 NE ARG A 49 89.126 9.940 12.065 1.00 0.00 N ATOM 479 CZ ARG A 49 89.445 10.863 12.970 1.00 0.00 C ATOM 480 NH1 ARG A 49 90.633 11.457 12.939 1.00 0.00 N ATOM 481 NH2 ARG A 49 88.576 11.192 13.917 1.00 0.00 N ATOM 0 H ARG A 49 89.291 7.271 6.272 1.00 0.00 H new ATOM 0 HA ARG A 49 88.760 6.092 8.079 1.00 0.00 H new ATOM 0 HB2 ARG A 49 89.432 7.059 10.196 1.00 0.00 H new ATOM 0 HB3 ARG A 49 90.523 7.626 8.947 1.00 0.00 H new ATOM 0 HG2 ARG A 49 89.491 9.807 8.912 1.00 0.00 H new ATOM 0 HG3 ARG A 49 88.159 9.265 9.913 1.00 0.00 H new ATOM 0 HD2 ARG A 49 90.609 8.671 11.306 1.00 0.00 H new ATOM 0 HD3 ARG A 49 90.700 10.327 10.740 1.00 0.00 H new ATOM 0 HE ARG A 49 88.209 9.499 12.134 1.00 0.00 H new ATOM 0 HH11 ARG A 49 91.309 11.207 12.218 1.00 0.00 H new ATOM 0 HH12 ARG A 49 90.869 12.163 13.636 1.00 0.00 H new ATOM 0 HH21 ARG A 49 87.663 10.738 13.952 1.00 0.00 H new ATOM 0 HH22 ARG A 49 88.821 11.899 14.610 1.00 0.00 H new ATOM 495 N VAL A 50 86.364 6.152 8.601 1.00 0.00 N ATOM 496 CA VAL A 50 84.949 6.045 8.997 1.00 0.00 C ATOM 497 C VAL A 50 84.047 5.967 7.756 1.00 0.00 C ATOM 498 O VAL A 50 83.665 4.869 7.353 1.00 0.00 O ATOM 499 CB VAL A 50 84.472 7.160 9.975 1.00 0.00 C ATOM 500 CG1 VAL A 50 82.991 7.005 10.288 1.00 0.00 C ATOM 501 CG2 VAL A 50 85.290 7.127 11.258 1.00 0.00 C ATOM 0 H VAL A 50 86.742 5.281 8.228 1.00 0.00 H new ATOM 0 HA VAL A 50 84.865 5.117 9.562 1.00 0.00 H new ATOM 0 HB VAL A 50 84.621 8.125 9.491 1.00 0.00 H new ATOM 0 HG11 VAL A 50 82.679 7.794 10.973 1.00 0.00 H new ATOM 0 HG12 VAL A 50 82.415 7.076 9.366 1.00 0.00 H new ATOM 0 HG13 VAL A 50 82.817 6.034 10.750 1.00 0.00 H new ATOM 0 HG21 VAL A 50 84.944 7.912 11.930 1.00 0.00 H new ATOM 0 HG22 VAL A 50 85.170 6.157 11.741 1.00 0.00 H new ATOM 0 HG23 VAL A 50 86.342 7.288 11.023 1.00 0.00 H new ATOM 511 N PRO A 51 83.698 7.102 7.106 1.00 0.00 N ATOM 512 CA PRO A 51 82.861 7.076 5.902 1.00 0.00 C ATOM 513 C PRO A 51 83.481 6.192 4.819 1.00 0.00 C ATOM 514 O PRO A 51 84.458 5.491 5.072 1.00 0.00 O ATOM 515 CB PRO A 51 82.825 8.545 5.445 1.00 0.00 C ATOM 516 CG PRO A 51 83.933 9.217 6.176 1.00 0.00 C ATOM 517 CD PRO A 51 84.089 8.474 7.463 1.00 0.00 C ATOM 0 HA PRO A 51 81.870 6.666 6.094 1.00 0.00 H new ATOM 0 HB2 PRO A 51 82.962 8.624 4.367 1.00 0.00 H new ATOM 0 HB3 PRO A 51 81.865 9.005 5.679 1.00 0.00 H new ATOM 0 HG2 PRO A 51 84.855 9.190 5.596 1.00 0.00 H new ATOM 0 HG3 PRO A 51 83.701 10.266 6.357 1.00 0.00 H new ATOM 0 HD2 PRO A 51 85.114 8.518 7.832 1.00 0.00 H new ATOM 0 HD3 PRO A 51 83.451 8.884 8.245 1.00 0.00 H new ATOM 525 N PRO A 52 82.923 6.202 3.597 1.00 0.00 N ATOM 526 CA PRO A 52 83.448 5.393 2.490 1.00 0.00 C ATOM 527 C PRO A 52 84.840 5.850 2.066 1.00 0.00 C ATOM 528 O PRO A 52 84.987 6.920 1.476 1.00 0.00 O ATOM 529 CB PRO A 52 82.442 5.642 1.355 1.00 0.00 C ATOM 530 CG PRO A 52 81.231 6.196 2.022 1.00 0.00 C ATOM 531 CD PRO A 52 81.745 6.982 3.188 1.00 0.00 C ATOM 0 HA PRO A 52 83.551 4.343 2.762 1.00 0.00 H new ATOM 0 HB2 PRO A 52 82.842 6.341 0.621 1.00 0.00 H new ATOM 0 HB3 PRO A 52 82.211 4.719 0.823 1.00 0.00 H new ATOM 0 HG2 PRO A 52 80.662 6.829 1.341 1.00 0.00 H new ATOM 0 HG3 PRO A 52 80.563 5.399 2.349 1.00 0.00 H new ATOM 0 HD2 PRO A 52 82.010 8.001 2.906 1.00 0.00 H new ATOM 0 HD3 PRO A 52 81.007 7.054 3.987 1.00 0.00 H new ATOM 539 N GLU A 53 85.865 5.052 2.368 1.00 0.00 N ATOM 540 CA GLU A 53 87.218 5.418 2.008 1.00 0.00 C ATOM 541 C GLU A 53 88.152 4.206 1.959 1.00 0.00 C ATOM 542 O GLU A 53 88.133 3.434 1.007 1.00 0.00 O ATOM 543 CB GLU A 53 87.741 6.479 2.977 1.00 0.00 C ATOM 544 CG GLU A 53 87.275 6.270 4.406 1.00 0.00 C ATOM 545 CD GLU A 53 86.276 7.311 4.844 1.00 0.00 C ATOM 546 OE1 GLU A 53 85.555 7.845 3.975 1.00 0.00 O ATOM 547 OE2 GLU A 53 86.216 7.596 6.056 1.00 0.00 O ATOM 0 H GLU A 53 85.777 4.160 2.855 1.00 0.00 H new ATOM 0 HA GLU A 53 87.198 5.833 1.001 1.00 0.00 H new ATOM 0 HB2 GLU A 53 88.831 6.477 2.954 1.00 0.00 H new ATOM 0 HB3 GLU A 53 87.417 7.463 2.637 1.00 0.00 H new ATOM 0 HG2 GLU A 53 86.828 5.280 4.498 1.00 0.00 H new ATOM 0 HG3 GLU A 53 88.137 6.294 5.073 1.00 0.00 H new ATOM 554 N ILE A 54 88.982 4.058 2.975 1.00 0.00 N ATOM 555 CA ILE A 54 89.927 2.940 3.048 1.00 0.00 C ATOM 556 C ILE A 54 89.661 2.121 4.302 1.00 0.00 C ATOM 557 O ILE A 54 90.244 1.052 4.495 1.00 0.00 O ATOM 558 CB ILE A 54 91.410 3.401 3.074 1.00 0.00 C ATOM 559 CG1 ILE A 54 91.548 4.850 2.597 1.00 0.00 C ATOM 560 CG2 ILE A 54 92.278 2.469 2.237 1.00 0.00 C ATOM 561 CD1 ILE A 54 92.980 5.336 2.521 1.00 0.00 C ATOM 0 H ILE A 54 89.027 4.697 3.769 1.00 0.00 H new ATOM 0 HA ILE A 54 89.773 2.346 2.147 1.00 0.00 H new ATOM 0 HB ILE A 54 91.757 3.357 4.106 1.00 0.00 H new ATOM 0 HG12 ILE A 54 91.090 4.943 1.612 1.00 0.00 H new ATOM 0 HG13 ILE A 54 90.989 5.499 3.271 1.00 0.00 H new ATOM 0 HG21 ILE A 54 93.313 2.810 2.269 1.00 0.00 H new ATOM 0 HG22 ILE A 54 92.217 1.457 2.638 1.00 0.00 H new ATOM 0 HG23 ILE A 54 91.926 2.473 1.205 1.00 0.00 H new ATOM 0 HD11 ILE A 54 92.996 6.370 2.176 1.00 0.00 H new ATOM 0 HD12 ILE A 54 93.437 5.276 3.509 1.00 0.00 H new ATOM 0 HD13 ILE A 54 93.539 4.712 1.824 1.00 0.00 H new ATOM 573 N LEU A 55 88.787 2.648 5.162 1.00 0.00 N ATOM 574 CA LEU A 55 88.434 1.988 6.420 1.00 0.00 C ATOM 575 C LEU A 55 89.663 1.395 7.121 1.00 0.00 C ATOM 576 O LEU A 55 89.546 0.426 7.870 1.00 0.00 O ATOM 577 CB LEU A 55 87.401 0.890 6.159 1.00 0.00 C ATOM 578 CG LEU A 55 86.016 1.149 6.757 1.00 0.00 C ATOM 579 CD1 LEU A 55 85.108 1.810 5.731 1.00 0.00 C ATOM 580 CD2 LEU A 55 85.401 -0.149 7.257 1.00 0.00 C ATOM 0 H LEU A 55 88.308 3.535 5.008 1.00 0.00 H new ATOM 0 HA LEU A 55 88.010 2.743 7.082 1.00 0.00 H new ATOM 0 HB2 LEU A 55 87.296 0.759 5.082 1.00 0.00 H new ATOM 0 HB3 LEU A 55 87.783 -0.049 6.559 1.00 0.00 H new ATOM 0 HG LEU A 55 86.127 1.826 7.604 1.00 0.00 H new ATOM 0 HD11 LEU A 55 84.128 1.987 6.173 1.00 0.00 H new ATOM 0 HD12 LEU A 55 85.542 2.760 5.419 1.00 0.00 H new ATOM 0 HD13 LEU A 55 85.003 1.157 4.864 1.00 0.00 H new ATOM 0 HD21 LEU A 55 84.417 0.054 7.679 1.00 0.00 H new ATOM 0 HD22 LEU A 55 85.303 -0.849 6.427 1.00 0.00 H new ATOM 0 HD23 LEU A 55 86.042 -0.584 8.024 1.00 0.00 H new