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= -19.3! C(o=-19!,f=-20!) USER MOD Set 1.2: A 40 SER OG : rot 180:sc= 0.0688 USER MOD Set 1.3: A 42 SER OG : rot -94:sc= 0.142 USER MOD Set 2.1: A 28 THR OG1 : rot -36:sc= 0.253 USER MOD Set 2.2: A 37 HIS :FLIP no HD1:sc= -3.01! C(o=-3.8!,f=-2.8!) USER MOD Set 3.1: A 20 CYS SG : rot 171:sc= -0.387 USER MOD Set 3.2: A 22 THR OG1 : rot 91:sc= -1.22 USER MOD Set 3.3: A 25 CYS SG : rot 92:sc= -1.41 USER MOD Set 3.4: A 38 HIS : no HD1:sc= -8.65! C(o=-20!,f=-24!) USER MOD Set 3.5: A 44 CYS SG : rot -11:sc= -7.4! USER MOD Set 3.6: A 46 HIS :FLIP no HD1:sc= -1.22! C(o=-28!,f=-20!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot -49:sc= -6.07! 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 91.182 -7.278 -1.169 1.00 0.00 N ATOM 52 CA LYS A 19 90.600 -6.077 -1.742 1.00 0.00 C ATOM 53 C LYS A 19 90.394 -4.999 -0.676 1.00 0.00 C ATOM 54 O LYS A 19 90.809 -5.157 0.470 1.00 0.00 O ATOM 55 CB LYS A 19 89.276 -6.388 -2.445 1.00 0.00 C ATOM 56 CG LYS A 19 88.194 -6.943 -1.529 1.00 0.00 C ATOM 57 CD LYS A 19 88.585 -8.289 -0.943 1.00 0.00 C ATOM 58 CE LYS A 19 87.371 -9.177 -0.725 1.00 0.00 C ATOM 59 NZ LYS A 19 86.765 -8.972 0.620 1.00 0.00 N ATOM 0 HA LYS A 19 91.302 -5.695 -2.483 1.00 0.00 H new ATOM 0 HB2 LYS A 19 88.905 -5.477 -2.915 1.00 0.00 H new ATOM 0 HB3 LYS A 19 89.462 -7.106 -3.244 1.00 0.00 H new ATOM 0 HG2 LYS A 19 88.004 -6.236 -0.721 1.00 0.00 H new ATOM 0 HG3 LYS A 19 87.263 -7.046 -2.087 1.00 0.00 H new ATOM 0 HD2 LYS A 19 89.286 -8.788 -1.612 1.00 0.00 H new ATOM 0 HD3 LYS A 19 89.101 -8.138 0.005 1.00 0.00 H new ATOM 0 HE2 LYS A 19 86.627 -8.969 -1.494 1.00 0.00 H new ATOM 0 HE3 LYS A 19 87.661 -10.222 -0.837 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 85.940 -9.596 0.728 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 87.467 -9.195 1.355 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 86.464 -7.981 0.718 1.00 0.00 H new ATOM 73 N CYS A 20 89.757 -3.902 -1.080 1.00 0.00 N ATOM 74 CA CYS A 20 89.495 -2.766 -0.196 1.00 0.00 C ATOM 75 C CYS A 20 88.034 -2.709 0.258 1.00 0.00 C ATOM 76 O CYS A 20 87.306 -1.790 -0.113 1.00 0.00 O ATOM 77 CB CYS A 20 89.824 -1.472 -0.932 1.00 0.00 C ATOM 78 SG CYS A 20 89.691 0.022 0.098 1.00 0.00 S ATOM 0 H CYS A 20 89.407 -3.775 -2.030 1.00 0.00 H new ATOM 0 HA CYS A 20 90.121 -2.889 0.688 1.00 0.00 H new ATOM 0 HB2 CYS A 20 90.838 -1.539 -1.327 1.00 0.00 H new ATOM 0 HB3 CYS A 20 89.155 -1.372 -1.786 1.00 0.00 H new ATOM 0 HG CYS A 20 90.165 1.042 -0.554 1.00 0.00 H new ATOM 83 N PRO A 21 87.577 -3.669 1.073 1.00 0.00 N ATOM 84 CA PRO A 21 86.194 -3.686 1.549 1.00 0.00 C ATOM 85 C PRO A 21 85.940 -2.715 2.698 1.00 0.00 C ATOM 86 O PRO A 21 85.798 -3.134 3.846 1.00 0.00 O ATOM 87 CB PRO A 21 86.021 -5.125 2.023 1.00 0.00 C ATOM 88 CG PRO A 21 87.374 -5.515 2.504 1.00 0.00 C ATOM 89 CD PRO A 21 88.353 -4.810 1.601 1.00 0.00 C ATOM 0 HA PRO A 21 85.495 -3.375 0.773 1.00 0.00 H new ATOM 0 HB2 PRO A 21 85.279 -5.196 2.819 1.00 0.00 H new ATOM 0 HB3 PRO A 21 85.684 -5.773 1.214 1.00 0.00 H new ATOM 0 HG2 PRO A 21 87.519 -5.220 3.543 1.00 0.00 H new ATOM 0 HG3 PRO A 21 87.508 -6.596 2.458 1.00 0.00 H new ATOM 0 HD2 PRO A 21 89.235 -4.477 2.148 1.00 0.00 H new ATOM 0 HD3 PRO A 21 88.702 -5.462 0.801 1.00 0.00 H new ATOM 97 N THR A 22 85.859 -1.421 2.394 1.00 0.00 N ATOM 98 CA THR A 22 85.592 -0.434 3.422 1.00 0.00 C ATOM 99 C THR A 22 84.091 -0.282 3.595 1.00 0.00 C ATOM 100 O THR A 22 83.343 -0.391 2.623 1.00 0.00 O ATOM 101 CB THR A 22 86.214 0.903 3.037 1.00 0.00 C ATOM 102 OG1 THR A 22 87.608 0.766 2.830 1.00 0.00 O ATOM 103 CG2 THR A 22 86.007 1.994 4.061 1.00 0.00 C ATOM 0 H THR A 22 85.974 -1.041 1.454 1.00 0.00 H new ATOM 0 HA THR A 22 86.032 -0.763 4.363 1.00 0.00 H new ATOM 0 HB THR A 22 85.701 1.197 2.121 1.00 0.00 H new ATOM 0 HG1 THR A 22 87.780 0.560 1.888 1.00 0.00 H new ATOM 0 HG21 THR A 22 86.479 2.913 3.714 1.00 0.00 H new ATOM 0 HG22 THR A 22 84.939 2.164 4.200 1.00 0.00 H new ATOM 0 HG23 THR A 22 86.453 1.693 5.009 1.00 0.00 H new ATOM 111 N PRO A 23 83.618 -0.038 4.830 1.00 0.00 N ATOM 112 CA PRO A 23 82.194 0.121 5.113 1.00 0.00 C ATOM 113 C PRO A 23 81.443 0.853 4.002 1.00 0.00 C ATOM 114 O PRO A 23 80.243 0.646 3.817 1.00 0.00 O ATOM 115 CB PRO A 23 82.204 0.949 6.394 1.00 0.00 C ATOM 116 CG PRO A 23 83.433 0.504 7.114 1.00 0.00 C ATOM 117 CD PRO A 23 84.430 0.091 6.057 1.00 0.00 C ATOM 0 HA PRO A 23 81.680 -0.837 5.198 1.00 0.00 H new ATOM 0 HB2 PRO A 23 82.235 2.017 6.177 1.00 0.00 H new ATOM 0 HB3 PRO A 23 81.308 0.771 6.989 1.00 0.00 H new ATOM 0 HG2 PRO A 23 83.833 1.309 7.730 1.00 0.00 H new ATOM 0 HG3 PRO A 23 83.210 -0.328 7.782 1.00 0.00 H new ATOM 0 HD2 PRO A 23 85.217 0.836 5.938 1.00 0.00 H new ATOM 0 HD3 PRO A 23 84.917 -0.850 6.314 1.00 0.00 H new ATOM 125 N GLY A 24 82.149 1.712 3.264 1.00 0.00 N ATOM 126 CA GLY A 24 81.507 2.444 2.194 1.00 0.00 C ATOM 127 C GLY A 24 82.381 2.677 0.966 1.00 0.00 C ATOM 128 O GLY A 24 81.874 3.143 -0.054 1.00 0.00 O ATOM 0 H GLY A 24 83.142 1.909 3.390 1.00 0.00 H new ATOM 0 HA2 GLY A 24 80.612 1.903 1.888 1.00 0.00 H new ATOM 0 HA3 GLY A 24 81.180 3.410 2.579 1.00 0.00 H new ATOM 132 N CYS A 25 83.693 2.386 1.039 1.00 0.00 N ATOM 133 CA CYS A 25 84.563 2.624 -0.123 1.00 0.00 C ATOM 134 C CYS A 25 83.936 2.055 -1.392 1.00 0.00 C ATOM 135 O CYS A 25 83.165 1.096 -1.337 1.00 0.00 O ATOM 136 CB CYS A 25 85.989 2.057 0.038 1.00 0.00 C ATOM 137 SG CYS A 25 87.079 2.674 -1.301 1.00 0.00 S ATOM 0 H CYS A 25 84.159 2.000 1.860 1.00 0.00 H new ATOM 0 HA CYS A 25 84.657 3.707 -0.198 1.00 0.00 H new ATOM 0 HB2 CYS A 25 86.395 2.346 1.008 1.00 0.00 H new ATOM 0 HB3 CYS A 25 85.958 0.968 0.017 1.00 0.00 H new ATOM 0 HG CYS A 25 87.672 3.763 -0.911 1.00 0.00 H new ATOM 142 N ASP A 26 84.260 2.655 -2.537 1.00 0.00 N ATOM 143 CA ASP A 26 83.710 2.206 -3.809 1.00 0.00 C ATOM 144 C ASP A 26 84.727 1.391 -4.594 1.00 0.00 C ATOM 145 O ASP A 26 84.397 0.352 -5.163 1.00 0.00 O ATOM 146 CB ASP A 26 83.261 3.410 -4.640 1.00 0.00 C ATOM 147 CG ASP A 26 82.382 3.011 -5.810 1.00 0.00 C ATOM 148 OD1 ASP A 26 81.226 2.600 -5.571 1.00 0.00 O ATOM 149 OD2 ASP A 26 82.846 3.113 -6.963 1.00 0.00 O ATOM 0 H ASP A 26 84.897 3.448 -2.607 1.00 0.00 H new ATOM 0 HA ASP A 26 82.852 1.568 -3.597 1.00 0.00 H new ATOM 0 HB2 ASP A 26 82.717 4.106 -4.001 1.00 0.00 H new ATOM 0 HB3 ASP A 26 84.139 3.938 -5.012 1.00 0.00 H new ATOM 154 N GLY A 27 85.963 1.871 -4.631 1.00 0.00 N ATOM 155 CA GLY A 27 87.000 1.176 -5.366 1.00 0.00 C ATOM 156 C GLY A 27 87.137 1.706 -6.770 1.00 0.00 C ATOM 157 O GLY A 27 87.034 0.965 -7.748 1.00 0.00 O ATOM 0 H GLY A 27 86.265 2.727 -4.166 1.00 0.00 H new ATOM 0 HA2 GLY A 27 87.950 1.281 -4.843 1.00 0.00 H new ATOM 0 HA3 GLY A 27 86.771 0.111 -5.400 1.00 0.00 H new ATOM 161 N THR A 28 87.356 3.001 -6.849 1.00 0.00 N ATOM 162 CA THR A 28 87.510 3.693 -8.108 1.00 0.00 C ATOM 163 C THR A 28 88.317 4.979 -7.919 1.00 0.00 C ATOM 164 O THR A 28 88.010 5.793 -7.048 1.00 0.00 O ATOM 165 CB THR A 28 86.128 3.991 -8.697 1.00 0.00 C ATOM 166 OG1 THR A 28 85.886 3.187 -9.838 1.00 0.00 O ATOM 167 CG2 THR A 28 85.919 5.437 -9.102 1.00 0.00 C ATOM 0 H THR A 28 87.433 3.608 -6.033 1.00 0.00 H new ATOM 0 HA THR A 28 88.059 3.059 -8.804 1.00 0.00 H new ATOM 0 HB THR A 28 85.431 3.766 -7.890 1.00 0.00 H new ATOM 0 HG1 THR A 28 86.721 3.065 -10.336 1.00 0.00 H new ATOM 0 HG21 THR A 28 84.915 5.559 -9.509 1.00 0.00 H new ATOM 0 HG22 THR A 28 86.038 6.080 -8.230 1.00 0.00 H new ATOM 0 HG23 THR A 28 86.653 5.713 -9.859 1.00 0.00 H new ATOM 175 N GLY A 29 89.339 5.159 -8.752 1.00 0.00 N ATOM 176 CA GLY A 29 90.167 6.351 -8.674 1.00 0.00 C ATOM 177 C GLY A 29 91.405 6.165 -7.814 1.00 0.00 C ATOM 178 O GLY A 29 91.969 7.144 -7.338 1.00 0.00 O ATOM 0 H GLY A 29 89.609 4.499 -9.481 1.00 0.00 H new ATOM 0 HA2 GLY A 29 90.471 6.640 -9.680 1.00 0.00 H new ATOM 0 HA3 GLY A 29 89.573 7.172 -8.272 1.00 0.00 H new ATOM 182 N HIS A 30 91.844 4.911 -7.660 1.00 0.00 N ATOM 183 CA HIS A 30 93.047 4.545 -6.884 1.00 0.00 C ATOM 184 C HIS A 30 93.504 5.647 -5.926 1.00 0.00 C ATOM 185 O HIS A 30 92.774 6.579 -5.646 1.00 0.00 O ATOM 186 CB HIS A 30 94.147 4.210 -7.874 1.00 0.00 C ATOM 187 CG HIS A 30 95.118 3.142 -7.457 1.00 0.00 C ATOM 188 ND1 HIS A 30 96.402 3.447 -7.071 1.00 0.00 N ATOM 189 CD2 HIS A 30 94.971 1.794 -7.476 1.00 0.00 C ATOM 190 CE1 HIS A 30 97.005 2.285 -6.873 1.00 0.00 C ATOM 191 NE2 HIS A 30 96.177 1.258 -7.105 1.00 0.00 N ATOM 0 H HIS A 30 91.372 4.107 -8.074 1.00 0.00 H new ATOM 0 HA HIS A 30 92.807 3.690 -6.253 1.00 0.00 H new ATOM 0 HB2 HIS A 30 93.682 3.902 -8.810 1.00 0.00 H new ATOM 0 HB3 HIS A 30 94.709 5.121 -8.082 1.00 0.00 H new ATOM 0 HD2 HIS A 30 94.076 1.248 -7.734 1.00 0.00 H new ATOM 0 HE1 HIS A 30 98.034 2.179 -6.564 1.00 0.00 H new ATOM 0 HE2 HIS A 30 96.401 0.266 -7.022 1.00 0.00 H new ATOM 199 N VAL A 31 94.715 5.522 -5.417 1.00 0.00 N ATOM 200 CA VAL A 31 95.256 6.518 -4.487 1.00 0.00 C ATOM 201 C VAL A 31 95.424 7.900 -5.131 1.00 0.00 C ATOM 202 O VAL A 31 95.269 8.916 -4.453 1.00 0.00 O ATOM 203 CB VAL A 31 96.613 6.071 -3.905 1.00 0.00 C ATOM 204 CG1 VAL A 31 97.639 5.883 -5.013 1.00 0.00 C ATOM 205 CG2 VAL A 31 97.112 7.072 -2.871 1.00 0.00 C ATOM 0 H VAL A 31 95.346 4.748 -5.625 1.00 0.00 H new ATOM 0 HA VAL A 31 94.522 6.599 -3.686 1.00 0.00 H new ATOM 0 HB VAL A 31 96.471 5.111 -3.408 1.00 0.00 H new ATOM 0 HG11 VAL A 31 98.588 5.568 -4.580 1.00 0.00 H new ATOM 0 HG12 VAL A 31 97.287 5.122 -5.709 1.00 0.00 H new ATOM 0 HG13 VAL A 31 97.777 6.825 -5.544 1.00 0.00 H new ATOM 0 HG21 VAL A 31 98.070 6.737 -2.473 1.00 0.00 H new ATOM 0 HG22 VAL A 31 97.235 8.048 -3.340 1.00 0.00 H new ATOM 0 HG23 VAL A 31 96.389 7.147 -2.059 1.00 0.00 H new ATOM 215 N THR A 32 95.744 7.950 -6.422 1.00 0.00 N ATOM 216 CA THR A 32 95.930 9.218 -7.111 1.00 0.00 C ATOM 217 C THR A 32 94.911 9.381 -8.229 1.00 0.00 C ATOM 218 O THR A 32 94.922 10.381 -8.944 1.00 0.00 O ATOM 219 CB THR A 32 97.338 9.283 -7.706 1.00 0.00 C ATOM 220 OG1 THR A 32 97.409 8.493 -8.880 1.00 0.00 O ATOM 221 CG2 THR A 32 98.418 8.794 -6.769 1.00 0.00 C ATOM 0 H THR A 32 95.879 7.127 -7.009 1.00 0.00 H new ATOM 0 HA THR A 32 95.793 10.022 -6.387 1.00 0.00 H new ATOM 0 HB THR A 32 97.516 10.338 -7.912 1.00 0.00 H new ATOM 0 HG1 THR A 32 97.031 7.607 -8.701 1.00 0.00 H new ATOM 0 HG21 THR A 32 99.388 8.870 -7.260 1.00 0.00 H new ATOM 0 HG22 THR A 32 98.420 9.404 -5.866 1.00 0.00 H new ATOM 0 HG23 THR A 32 98.226 7.754 -6.504 1.00 0.00 H new ATOM 229 N GLY A 33 94.042 8.388 -8.396 1.00 0.00 N ATOM 230 CA GLY A 33 93.069 8.451 -9.454 1.00 0.00 C ATOM 231 C GLY A 33 93.735 8.315 -10.796 1.00 0.00 C ATOM 232 O GLY A 33 93.130 8.571 -11.836 1.00 0.00 O ATOM 0 H GLY A 33 94.000 7.549 -7.818 1.00 0.00 H new ATOM 0 HA2 GLY A 33 92.333 7.658 -9.326 1.00 0.00 H new ATOM 0 HA3 GLY A 33 92.530 9.397 -9.404 1.00 0.00 H new ATOM 236 N LEU A 34 94.992 7.888 -10.766 1.00 0.00 N ATOM 237 CA LEU A 34 95.761 7.701 -11.978 1.00 0.00 C ATOM 238 C LEU A 34 95.800 6.235 -12.337 1.00 0.00 C ATOM 239 O LEU A 34 96.450 5.831 -13.303 1.00 0.00 O ATOM 240 CB LEU A 34 97.168 8.247 -11.805 1.00 0.00 C ATOM 241 CG LEU A 34 97.178 9.668 -11.286 1.00 0.00 C ATOM 242 CD1 LEU A 34 98.549 10.049 -10.743 1.00 0.00 C ATOM 243 CD2 LEU A 34 96.741 10.636 -12.375 1.00 0.00 C ATOM 0 H LEU A 34 95.497 7.665 -9.908 1.00 0.00 H new ATOM 0 HA LEU A 34 95.282 8.250 -12.789 1.00 0.00 H new ATOM 0 HB2 LEU A 34 97.720 7.608 -11.116 1.00 0.00 H new ATOM 0 HB3 LEU A 34 97.689 8.209 -12.762 1.00 0.00 H new ATOM 0 HG LEU A 34 96.467 9.730 -10.462 1.00 0.00 H new ATOM 0 HD11 LEU A 34 98.523 11.076 -10.378 1.00 0.00 H new ATOM 0 HD12 LEU A 34 98.815 9.379 -9.925 1.00 0.00 H new ATOM 0 HD13 LEU A 34 99.291 9.965 -11.537 1.00 0.00 H new ATOM 0 HD21 LEU A 34 96.754 11.653 -11.984 1.00 0.00 H new ATOM 0 HD22 LEU A 34 97.424 10.564 -13.222 1.00 0.00 H new ATOM 0 HD23 LEU A 34 95.731 10.385 -12.701 1.00 0.00 H new ATOM 255 N TYR A 35 95.088 5.437 -11.548 1.00 0.00 N ATOM 256 CA TYR A 35 95.033 4.010 -11.786 1.00 0.00 C ATOM 257 C TYR A 35 93.611 3.623 -12.167 1.00 0.00 C ATOM 258 O TYR A 35 92.664 4.351 -11.863 1.00 0.00 O ATOM 259 CB TYR A 35 95.471 3.223 -10.546 1.00 0.00 C ATOM 260 CG TYR A 35 96.789 3.666 -9.942 1.00 0.00 C ATOM 261 CD1 TYR A 35 97.010 4.991 -9.617 1.00 0.00 C ATOM 262 CD2 TYR A 35 97.807 2.757 -9.688 1.00 0.00 C ATOM 263 CE1 TYR A 35 98.204 5.405 -9.065 1.00 0.00 C ATOM 264 CE2 TYR A 35 99.004 3.162 -9.136 1.00 0.00 C ATOM 265 CZ TYR A 35 99.199 4.488 -8.828 1.00 0.00 C ATOM 266 OH TYR A 35 100.390 4.895 -8.278 1.00 0.00 O ATOM 0 H TYR A 35 94.546 5.757 -10.745 1.00 0.00 H new ATOM 0 HA TYR A 35 95.718 3.765 -12.598 1.00 0.00 H new ATOM 0 HB2 TYR A 35 94.693 3.307 -9.787 1.00 0.00 H new ATOM 0 HB3 TYR A 35 95.545 2.168 -10.811 1.00 0.00 H new ATOM 0 HD1 TYR A 35 96.232 5.717 -9.799 1.00 0.00 H new ATOM 0 HD2 TYR A 35 97.659 1.714 -9.927 1.00 0.00 H new ATOM 0 HE1 TYR A 35 98.356 6.446 -8.820 1.00 0.00 H new ATOM 0 HE2 TYR A 35 99.785 2.441 -8.946 1.00 0.00 H new ATOM 0 HH TYR A 35 100.984 4.122 -8.175 1.00 0.00 H new ATOM 276 N PRO A 36 93.416 2.475 -12.819 1.00 0.00 N ATOM 277 CA PRO A 36 92.080 2.033 -13.190 1.00 0.00 C ATOM 278 C PRO A 36 91.310 1.547 -11.968 1.00 0.00 C ATOM 279 O PRO A 36 90.740 0.456 -11.983 1.00 0.00 O ATOM 280 CB PRO A 36 92.344 0.884 -14.163 1.00 0.00 C ATOM 281 CG PRO A 36 93.674 0.345 -13.759 1.00 0.00 C ATOM 282 CD PRO A 36 94.459 1.514 -13.222 1.00 0.00 C ATOM 0 HA PRO A 36 91.474 2.827 -13.625 1.00 0.00 H new ATOM 0 HB2 PRO A 36 91.569 0.120 -14.094 1.00 0.00 H new ATOM 0 HB3 PRO A 36 92.355 1.234 -15.195 1.00 0.00 H new ATOM 0 HG2 PRO A 36 93.565 -0.431 -13.001 1.00 0.00 H new ATOM 0 HG3 PRO A 36 94.184 -0.108 -14.609 1.00 0.00 H new ATOM 0 HD2 PRO A 36 95.084 1.223 -12.378 1.00 0.00 H new ATOM 0 HD3 PRO A 36 95.121 1.934 -13.979 1.00 0.00 H new ATOM 290 N HIS A 37 91.344 2.352 -10.891 1.00 0.00 N ATOM 291 CA HIS A 37 90.698 2.017 -9.633 1.00 0.00 C ATOM 292 C HIS A 37 91.696 1.294 -8.768 1.00 0.00 C ATOM 293 O HIS A 37 92.848 1.116 -9.152 1.00 0.00 O ATOM 294 CB HIS A 37 89.443 1.151 -9.805 1.00 0.00 C ATOM 295 CG HIS A 37 88.582 1.533 -10.970 1.00 0.00 C ATOM 296 ND1 HIS A 37 88.351 2.753 -11.504 1.00 0.00 N flip ATOM 297 CD2 HIS A 37 87.878 0.591 -11.679 1.00 0.00 C flip ATOM 298 CE1 HIS A 37 87.493 2.570 -12.557 1.00 0.00 C flip ATOM 299 NE2 HIS A 37 87.237 1.254 -12.623 1.00 0.00 N flip ATOM 0 H HIS A 37 91.824 3.252 -10.880 1.00 0.00 H new ATOM 0 HA HIS A 37 90.367 2.948 -9.172 1.00 0.00 H new ATOM 0 HB2 HIS A 37 89.747 0.111 -9.919 1.00 0.00 H new ATOM 0 HB3 HIS A 37 88.848 1.211 -8.894 1.00 0.00 H new ATOM 0 HD2 HIS A 37 87.854 -0.474 -11.501 1.00 0.00 H new ATOM 0 HE1 HIS A 37 87.099 3.337 -13.208 1.00 0.00 H new ATOM 0 HE2 HIS A 37 86.625 0.821 -13.315 1.00 0.00 H new ATOM 307 N HIS A 38 91.247 0.865 -7.618 1.00 0.00 N ATOM 308 CA HIS A 38 92.104 0.132 -6.702 1.00 0.00 C ATOM 309 C HIS A 38 91.396 -1.106 -6.193 1.00 0.00 C ATOM 310 O HIS A 38 91.944 -2.206 -6.243 1.00 0.00 O ATOM 311 CB HIS A 38 92.540 1.005 -5.527 1.00 0.00 C ATOM 312 CG HIS A 38 91.409 1.512 -4.690 1.00 0.00 C ATOM 313 ND1 HIS A 38 90.803 2.722 -4.888 1.00 0.00 N ATOM 314 CD2 HIS A 38 90.792 0.949 -3.623 1.00 0.00 C ATOM 315 CE1 HIS A 38 89.846 2.860 -3.949 1.00 0.00 C ATOM 316 NE2 HIS A 38 89.802 1.801 -3.145 1.00 0.00 N ATOM 0 H HIS A 38 90.293 1.007 -7.286 1.00 0.00 H new ATOM 0 HA HIS A 38 92.997 -0.167 -7.251 1.00 0.00 H new ATOM 0 HB2 HIS A 38 93.218 0.432 -4.894 1.00 0.00 H new ATOM 0 HB3 HIS A 38 93.104 1.855 -5.910 1.00 0.00 H new ATOM 0 HD2 HIS A 38 91.033 -0.018 -3.206 1.00 0.00 H new ATOM 0 HE1 HIS A 38 89.198 3.720 -3.861 1.00 0.00 H new ATOM 0 HE2 HIS A 38 89.179 1.648 -2.352 1.00 0.00 H new ATOM 324 N ARG A 39 90.178 -0.911 -5.695 1.00 0.00 N ATOM 325 CA ARG A 39 89.367 -1.997 -5.156 1.00 0.00 C ATOM 326 C ARG A 39 90.221 -3.024 -4.416 1.00 0.00 C ATOM 327 O ARG A 39 89.867 -4.201 -4.357 1.00 0.00 O ATOM 328 CB ARG A 39 88.560 -2.677 -6.268 1.00 0.00 C ATOM 329 CG ARG A 39 89.402 -3.472 -7.254 1.00 0.00 C ATOM 330 CD ARG A 39 89.374 -2.848 -8.641 1.00 0.00 C ATOM 331 NE ARG A 39 90.456 -3.342 -9.488 1.00 0.00 N ATOM 332 CZ ARG A 39 90.501 -4.573 -9.995 1.00 0.00 C ATOM 333 NH1 ARG A 39 89.530 -5.440 -9.738 1.00 0.00 N ATOM 334 NH2 ARG A 39 91.519 -4.936 -10.761 1.00 0.00 N ATOM 0 H ARG A 39 89.727 0.003 -5.654 1.00 0.00 H new ATOM 0 HA ARG A 39 88.674 -1.560 -4.438 1.00 0.00 H new ATOM 0 HB2 ARG A 39 87.827 -3.344 -5.814 1.00 0.00 H new ATOM 0 HB3 ARG A 39 88.003 -1.916 -6.814 1.00 0.00 H new ATOM 0 HG2 ARG A 39 90.431 -3.523 -6.897 1.00 0.00 H new ATOM 0 HG3 ARG A 39 89.032 -4.496 -7.307 1.00 0.00 H new ATOM 0 HD2 ARG A 39 88.416 -3.063 -9.115 1.00 0.00 H new ATOM 0 HD3 ARG A 39 89.450 -1.764 -8.552 1.00 0.00 H new ATOM 0 HE ARG A 39 91.224 -2.706 -9.704 1.00 0.00 H new ATOM 0 HH11 ARG A 39 88.744 -5.165 -9.149 1.00 0.00 H new ATOM 0 HH12 ARG A 39 89.570 -6.381 -10.129 1.00 0.00 H new ATOM 0 HH21 ARG A 39 92.268 -4.273 -10.962 1.00 0.00 H new ATOM 0 HH22 ARG A 39 91.554 -5.878 -11.150 1.00 0.00 H new ATOM 348 N SER A 40 91.345 -2.577 -3.850 1.00 0.00 N ATOM 349 CA SER A 40 92.224 -3.483 -3.125 1.00 0.00 C ATOM 350 C SER A 40 93.136 -2.775 -2.122 1.00 0.00 C ATOM 351 O SER A 40 93.980 -3.423 -1.503 1.00 0.00 O ATOM 352 CB SER A 40 93.058 -4.322 -4.093 1.00 0.00 C ATOM 353 OG SER A 40 94.300 -3.700 -4.378 1.00 0.00 O ATOM 0 H SER A 40 91.660 -1.607 -3.881 1.00 0.00 H new ATOM 0 HA SER A 40 91.570 -4.135 -2.547 1.00 0.00 H new ATOM 0 HB2 SER A 40 93.233 -5.309 -3.664 1.00 0.00 H new ATOM 0 HB3 SER A 40 92.503 -4.471 -5.019 1.00 0.00 H new ATOM 0 HG SER A 40 94.812 -4.260 -4.998 1.00 0.00 H new ATOM 359 N LEU A 41 92.968 -1.459 -1.941 1.00 0.00 N ATOM 360 CA LEU A 41 93.775 -0.704 -0.985 1.00 0.00 C ATOM 361 C LEU A 41 95.127 -0.310 -1.565 1.00 0.00 C ATOM 362 O LEU A 41 95.734 0.667 -1.123 1.00 0.00 O ATOM 363 CB LEU A 41 93.961 -1.495 0.314 1.00 0.00 C ATOM 364 CG LEU A 41 92.727 -2.280 0.774 1.00 0.00 C ATOM 365 CD1 LEU A 41 93.082 -3.736 1.038 1.00 0.00 C ATOM 366 CD2 LEU A 41 92.124 -1.649 2.014 1.00 0.00 C ATOM 0 H LEU A 41 92.280 -0.899 -2.445 1.00 0.00 H new ATOM 0 HA LEU A 41 93.233 0.215 -0.763 1.00 0.00 H new ATOM 0 HB2 LEU A 41 94.789 -2.192 0.183 1.00 0.00 H new ATOM 0 HB3 LEU A 41 94.249 -0.803 1.105 1.00 0.00 H new ATOM 0 HG LEU A 41 91.986 -2.247 -0.025 1.00 0.00 H new ATOM 0 HD11 LEU A 41 92.192 -4.274 1.363 1.00 0.00 H new ATOM 0 HD12 LEU A 41 93.466 -4.188 0.124 1.00 0.00 H new ATOM 0 HD13 LEU A 41 93.843 -3.790 1.816 1.00 0.00 H new ATOM 0 HD21 LEU A 41 91.249 -2.221 2.325 1.00 0.00 H new ATOM 0 HD22 LEU A 41 92.861 -1.648 2.817 1.00 0.00 H new ATOM 0 HD23 LEU A 41 91.827 -0.624 1.793 1.00 0.00 H new ATOM 378 N SER A 42 95.597 -1.050 -2.569 1.00 0.00 N ATOM 379 CA SER A 42 96.872 -0.739 -3.206 1.00 0.00 C ATOM 380 C SER A 42 96.934 0.744 -3.563 1.00 0.00 C ATOM 381 O SER A 42 98.010 1.337 -3.632 1.00 0.00 O ATOM 382 CB SER A 42 97.068 -1.591 -4.461 1.00 0.00 C ATOM 383 OG SER A 42 96.077 -1.303 -5.434 1.00 0.00 O ATOM 0 H SER A 42 95.117 -1.863 -2.955 1.00 0.00 H new ATOM 0 HA SER A 42 97.674 -0.968 -2.504 1.00 0.00 H new ATOM 0 HB2 SER A 42 98.057 -1.406 -4.879 1.00 0.00 H new ATOM 0 HB3 SER A 42 97.026 -2.648 -4.197 1.00 0.00 H new ATOM 0 HG SER A 42 95.337 -1.939 -5.345 1.00 0.00 H new ATOM 389 N GLY A 43 95.760 1.333 -3.780 1.00 0.00 N ATOM 390 CA GLY A 43 95.669 2.732 -4.105 1.00 0.00 C ATOM 391 C GLY A 43 94.761 3.454 -3.149 1.00 0.00 C ATOM 392 O GLY A 43 95.203 3.966 -2.120 1.00 0.00 O ATOM 0 H GLY A 43 94.862 0.851 -3.734 1.00 0.00 H new ATOM 0 HA2 GLY A 43 96.662 3.180 -4.076 1.00 0.00 H new ATOM 0 HA3 GLY A 43 95.296 2.848 -5.123 1.00 0.00 H new ATOM 396 N CYS A 44 93.483 3.480 -3.489 1.00 0.00 N ATOM 397 CA CYS A 44 92.473 4.146 -2.654 1.00 0.00 C ATOM 398 C CYS A 44 92.895 5.593 -2.349 1.00 0.00 C ATOM 399 O CYS A 44 93.866 5.816 -1.625 1.00 0.00 O ATOM 400 CB CYS A 44 92.276 3.380 -1.343 1.00 0.00 C ATOM 401 SG CYS A 44 90.631 3.601 -0.592 1.00 0.00 S ATOM 0 H CYS A 44 93.111 3.050 -4.336 1.00 0.00 H new ATOM 0 HA CYS A 44 91.532 4.160 -3.204 1.00 0.00 H new ATOM 0 HB2 CYS A 44 92.440 2.318 -1.527 1.00 0.00 H new ATOM 0 HB3 CYS A 44 93.035 3.701 -0.630 1.00 0.00 H new ATOM 0 HG CYS A 44 90.002 4.562 -1.201 1.00 0.00 H new ATOM 406 N PRO A 45 92.179 6.601 -2.899 1.00 0.00 N ATOM 407 CA PRO A 45 92.499 8.016 -2.696 1.00 0.00 C ATOM 408 C PRO A 45 91.645 8.683 -1.626 1.00 0.00 C ATOM 409 O PRO A 45 91.588 9.909 -1.547 1.00 0.00 O ATOM 410 CB PRO A 45 92.124 8.596 -4.048 1.00 0.00 C ATOM 411 CG PRO A 45 90.898 7.825 -4.440 1.00 0.00 C ATOM 412 CD PRO A 45 91.007 6.460 -3.780 1.00 0.00 C ATOM 0 HA PRO A 45 93.528 8.162 -2.369 1.00 0.00 H new ATOM 0 HB2 PRO A 45 91.921 9.665 -3.982 1.00 0.00 H new ATOM 0 HB3 PRO A 45 92.926 8.468 -4.775 1.00 0.00 H new ATOM 0 HG2 PRO A 45 89.996 8.342 -4.113 1.00 0.00 H new ATOM 0 HG3 PRO A 45 90.834 7.726 -5.524 1.00 0.00 H new ATOM 0 HD2 PRO A 45 90.107 6.213 -3.216 1.00 0.00 H new ATOM 0 HD3 PRO A 45 91.150 5.668 -4.515 1.00 0.00 H new ATOM 420 N HIS A 46 90.961 7.884 -0.831 1.00 0.00 N ATOM 421 CA HIS A 46 90.088 8.419 0.199 1.00 0.00 C ATOM 422 C HIS A 46 90.849 8.694 1.499 1.00 0.00 C ATOM 423 O HIS A 46 91.081 9.852 1.853 1.00 0.00 O ATOM 424 CB HIS A 46 88.936 7.451 0.442 1.00 0.00 C ATOM 425 CG HIS A 46 88.304 6.912 -0.810 1.00 0.00 C ATOM 426 ND1 HIS A 46 88.159 5.628 -1.201 1.00 0.00 N flip ATOM 427 CD2 HIS A 46 87.717 7.733 -1.743 1.00 0.00 C flip ATOM 428 CE1 HIS A 46 87.473 5.642 -2.384 1.00 0.00 C flip ATOM 429 NE2 HIS A 46 87.228 6.925 -2.672 1.00 0.00 N flip ATOM 0 H HIS A 46 90.991 6.865 -0.877 1.00 0.00 H new ATOM 0 HA HIS A 46 89.692 9.373 -0.148 1.00 0.00 H new ATOM 0 HB2 HIS A 46 89.300 6.615 1.040 1.00 0.00 H new ATOM 0 HB3 HIS A 46 88.171 7.956 1.032 1.00 0.00 H new ATOM 0 HD2 HIS A 46 87.665 8.812 -1.723 1.00 0.00 H new ATOM 0 HE1 HIS A 46 87.185 4.783 -2.972 1.00 0.00 H new ATOM 0 HE2 HIS A 46 86.728 7.242 -3.503 1.00 0.00 H new ATOM 437 N LYS A 47 91.213 7.628 2.214 1.00 0.00 N ATOM 438 CA LYS A 47 91.936 7.736 3.479 1.00 0.00 C ATOM 439 C LYS A 47 91.262 8.716 4.429 1.00 0.00 C ATOM 440 O LYS A 47 91.853 9.717 4.834 1.00 0.00 O ATOM 441 CB LYS A 47 93.405 8.124 3.249 1.00 0.00 C ATOM 442 CG LYS A 47 93.611 9.482 2.595 1.00 0.00 C ATOM 443 CD LYS A 47 95.088 9.834 2.498 1.00 0.00 C ATOM 444 CE LYS A 47 95.504 10.809 3.587 1.00 0.00 C ATOM 445 NZ LYS A 47 96.856 10.497 4.125 1.00 0.00 N ATOM 0 H LYS A 47 91.015 6.668 1.932 1.00 0.00 H new ATOM 0 HA LYS A 47 91.914 6.752 3.947 1.00 0.00 H new ATOM 0 HB2 LYS A 47 93.923 8.116 4.208 1.00 0.00 H new ATOM 0 HB3 LYS A 47 93.874 7.362 2.627 1.00 0.00 H new ATOM 0 HG2 LYS A 47 93.170 9.478 1.598 1.00 0.00 H new ATOM 0 HG3 LYS A 47 93.090 10.247 3.171 1.00 0.00 H new ATOM 0 HD2 LYS A 47 95.685 8.925 2.575 1.00 0.00 H new ATOM 0 HD3 LYS A 47 95.295 10.269 1.521 1.00 0.00 H new ATOM 0 HE2 LYS A 47 95.497 11.823 3.188 1.00 0.00 H new ATOM 0 HE3 LYS A 47 94.775 10.781 4.397 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 97.102 11.185 4.865 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 96.856 9.539 4.529 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 97.556 10.549 3.357 1.00 0.00 H new ATOM 459 N ASP A 48 90.027 8.404 4.811 1.00 0.00 N ATOM 460 CA ASP A 48 89.289 9.246 5.746 1.00 0.00 C ATOM 461 C ASP A 48 88.477 8.391 6.712 1.00 0.00 C ATOM 462 O ASP A 48 87.664 8.905 7.479 1.00 0.00 O ATOM 463 CB ASP A 48 88.382 10.231 5.004 1.00 0.00 C ATOM 464 CG ASP A 48 88.081 11.467 5.829 1.00 0.00 C ATOM 465 OD1 ASP A 48 89.017 12.251 6.087 1.00 0.00 O ATOM 466 OD2 ASP A 48 86.907 11.652 6.214 1.00 0.00 O ATOM 0 H ASP A 48 89.519 7.580 4.490 1.00 0.00 H new ATOM 0 HA ASP A 48 90.013 9.824 6.321 1.00 0.00 H new ATOM 0 HB2 ASP A 48 88.858 10.527 4.069 1.00 0.00 H new ATOM 0 HB3 ASP A 48 87.447 9.735 4.742 1.00 0.00 H new ATOM 471 N ARG A 49 88.727 7.080 6.681 1.00 0.00 N ATOM 472 CA ARG A 49 88.044 6.142 7.566 1.00 0.00 C ATOM 473 C ARG A 49 86.523 6.157 7.367 1.00 0.00 C ATOM 474 O ARG A 49 86.015 6.751 6.417 1.00 0.00 O ATOM 475 CB ARG A 49 88.403 6.440 9.034 1.00 0.00 C ATOM 476 CG ARG A 49 87.346 7.219 9.813 1.00 0.00 C ATOM 477 CD ARG A 49 87.974 8.037 10.932 1.00 0.00 C ATOM 478 NE ARG A 49 87.033 8.987 11.517 1.00 0.00 N ATOM 479 CZ ARG A 49 87.176 9.520 12.729 1.00 0.00 C ATOM 480 NH1 ARG A 49 88.222 9.202 13.483 1.00 0.00 N ATOM 481 NH2 ARG A 49 86.273 10.375 13.189 1.00 0.00 N ATOM 0 H ARG A 49 89.400 6.646 6.049 1.00 0.00 H new ATOM 0 HA ARG A 49 88.388 5.140 7.309 1.00 0.00 H new ATOM 0 HB2 ARG A 49 88.587 5.495 9.546 1.00 0.00 H new ATOM 0 HB3 ARG A 49 89.337 7.002 9.057 1.00 0.00 H new ATOM 0 HG2 ARG A 49 86.806 7.880 9.135 1.00 0.00 H new ATOM 0 HG3 ARG A 49 86.616 6.526 10.232 1.00 0.00 H new ATOM 0 HD2 ARG A 49 88.340 7.366 11.709 1.00 0.00 H new ATOM 0 HD3 ARG A 49 88.838 8.576 10.544 1.00 0.00 H new ATOM 0 HE ARG A 49 86.219 9.258 10.966 1.00 0.00 H new ATOM 0 HH11 ARG A 49 88.921 8.546 13.135 1.00 0.00 H new ATOM 0 HH12 ARG A 49 88.326 9.614 14.410 1.00 0.00 H new ATOM 0 HH21 ARG A 49 85.468 10.625 12.614 1.00 0.00 H new ATOM 0 HH22 ARG A 49 86.383 10.783 14.117 1.00 0.00 H new ATOM 495 N VAL A 50 85.838 5.463 8.283 1.00 0.00 N ATOM 496 CA VAL A 50 84.375 5.315 8.308 1.00 0.00 C ATOM 497 C VAL A 50 83.699 5.513 6.941 1.00 0.00 C ATOM 498 O VAL A 50 83.361 4.530 6.284 1.00 0.00 O ATOM 499 CB VAL A 50 83.728 6.227 9.383 1.00 0.00 C ATOM 500 CG1 VAL A 50 82.209 6.242 9.254 1.00 0.00 C ATOM 501 CG2 VAL A 50 84.141 5.768 10.776 1.00 0.00 C ATOM 0 H VAL A 50 86.298 4.974 9.051 1.00 0.00 H new ATOM 0 HA VAL A 50 84.199 4.274 8.579 1.00 0.00 H new ATOM 0 HB VAL A 50 84.085 7.245 9.225 1.00 0.00 H new ATOM 0 HG11 VAL A 50 81.785 6.890 10.021 1.00 0.00 H new ATOM 0 HG12 VAL A 50 81.931 6.616 8.269 1.00 0.00 H new ATOM 0 HG13 VAL A 50 81.823 5.230 9.380 1.00 0.00 H new ATOM 0 HG21 VAL A 50 83.681 6.415 11.523 1.00 0.00 H new ATOM 0 HG22 VAL A 50 83.812 4.741 10.933 1.00 0.00 H new ATOM 0 HG23 VAL A 50 85.226 5.819 10.869 1.00 0.00 H new ATOM 511 N PRO A 51 83.473 6.764 6.482 1.00 0.00 N ATOM 512 CA PRO A 51 82.819 7.004 5.193 1.00 0.00 C ATOM 513 C PRO A 51 83.470 6.213 4.065 1.00 0.00 C ATOM 514 O PRO A 51 84.466 5.524 4.277 1.00 0.00 O ATOM 515 CB PRO A 51 82.989 8.516 4.960 1.00 0.00 C ATOM 516 CG PRO A 51 83.957 8.978 6.000 1.00 0.00 C ATOM 517 CD PRO A 51 83.816 8.027 7.152 1.00 0.00 C ATOM 0 HA PRO A 51 81.776 6.687 5.206 1.00 0.00 H new ATOM 0 HB2 PRO A 51 83.365 8.718 3.957 1.00 0.00 H new ATOM 0 HB3 PRO A 51 82.036 9.036 5.053 1.00 0.00 H new ATOM 0 HG2 PRO A 51 84.976 8.973 5.613 1.00 0.00 H new ATOM 0 HG3 PRO A 51 83.738 10.000 6.309 1.00 0.00 H new ATOM 0 HD2 PRO A 51 84.739 7.944 7.725 1.00 0.00 H new ATOM 0 HD3 PRO A 51 83.037 8.343 7.846 1.00 0.00 H new ATOM 525 N PRO A 52 82.917 6.298 2.844 1.00 0.00 N ATOM 526 CA PRO A 52 83.464 5.583 1.690 1.00 0.00 C ATOM 527 C PRO A 52 84.923 5.944 1.450 1.00 0.00 C ATOM 528 O PRO A 52 85.236 6.749 0.572 1.00 0.00 O ATOM 529 CB PRO A 52 82.591 6.060 0.522 1.00 0.00 C ATOM 530 CG PRO A 52 81.328 6.533 1.156 1.00 0.00 C ATOM 531 CD PRO A 52 81.727 7.092 2.493 1.00 0.00 C ATOM 0 HA PRO A 52 83.447 4.502 1.826 1.00 0.00 H new ATOM 0 HB2 PRO A 52 83.078 6.861 -0.034 1.00 0.00 H new ATOM 0 HB3 PRO A 52 82.400 5.252 -0.184 1.00 0.00 H new ATOM 0 HG2 PRO A 52 80.843 7.293 0.543 1.00 0.00 H new ATOM 0 HG3 PRO A 52 80.617 5.715 1.270 1.00 0.00 H new ATOM 0 HD2 PRO A 52 81.955 8.156 2.433 1.00 0.00 H new ATOM 0 HD3 PRO A 52 80.933 6.977 3.231 1.00 0.00 H new ATOM 539 N GLU A 53 85.815 5.366 2.254 1.00 0.00 N ATOM 540 CA GLU A 53 87.225 5.656 2.139 1.00 0.00 C ATOM 541 C GLU A 53 88.089 4.379 2.128 1.00 0.00 C ATOM 542 O GLU A 53 88.140 3.667 1.127 1.00 0.00 O ATOM 543 CB GLU A 53 87.646 6.620 3.266 1.00 0.00 C ATOM 544 CG GLU A 53 86.667 7.760 3.523 1.00 0.00 C ATOM 545 CD GLU A 53 86.760 8.879 2.507 1.00 0.00 C ATOM 546 OE1 GLU A 53 87.816 9.542 2.448 1.00 0.00 O ATOM 547 OE2 GLU A 53 85.775 9.093 1.769 1.00 0.00 O ATOM 0 H GLU A 53 85.577 4.698 2.987 1.00 0.00 H new ATOM 0 HA GLU A 53 87.396 6.139 1.177 1.00 0.00 H new ATOM 0 HB2 GLU A 53 87.770 6.050 4.187 1.00 0.00 H new ATOM 0 HB3 GLU A 53 88.620 7.043 3.020 1.00 0.00 H new ATOM 0 HG2 GLU A 53 85.652 7.363 3.522 1.00 0.00 H new ATOM 0 HG3 GLU A 53 86.849 8.167 4.517 1.00 0.00 H new ATOM 554 N ILE A 54 88.770 4.109 3.234 1.00 0.00 N ATOM 555 CA ILE A 54 89.629 2.940 3.376 1.00 0.00 C ATOM 556 C ILE A 54 89.575 2.448 4.812 1.00 0.00 C ATOM 557 O ILE A 54 90.465 1.728 5.261 1.00 0.00 O ATOM 558 CB ILE A 54 91.113 3.226 3.030 1.00 0.00 C ATOM 559 CG1 ILE A 54 91.312 4.668 2.571 1.00 0.00 C ATOM 560 CG2 ILE A 54 91.613 2.255 1.973 1.00 0.00 C ATOM 561 CD1 ILE A 54 92.765 5.049 2.399 1.00 0.00 C ATOM 0 H ILE A 54 88.742 4.700 4.065 1.00 0.00 H new ATOM 0 HA ILE A 54 89.255 2.195 2.673 1.00 0.00 H new ATOM 0 HB ILE A 54 91.698 3.083 3.939 1.00 0.00 H new ATOM 0 HG12 ILE A 54 90.791 4.815 1.625 1.00 0.00 H new ATOM 0 HG13 ILE A 54 90.852 5.339 3.296 1.00 0.00 H new ATOM 0 HG21 ILE A 54 92.656 2.472 1.744 1.00 0.00 H new ATOM 0 HG22 ILE A 54 91.528 1.235 2.347 1.00 0.00 H new ATOM 0 HG23 ILE A 54 91.013 2.361 1.069 1.00 0.00 H new ATOM 0 HD11 ILE A 54 92.833 6.086 2.071 1.00 0.00 H new ATOM 0 HD12 ILE A 54 93.286 4.934 3.349 1.00 0.00 H new ATOM 0 HD13 ILE A 54 93.225 4.402 1.652 1.00 0.00 H new ATOM 573 N LEU A 55 88.541 2.875 5.540 1.00 0.00 N ATOM 574 CA LEU A 55 88.387 2.495 6.947 1.00 0.00 C ATOM 575 C LEU A 55 88.749 1.036 7.176 1.00 0.00 C ATOM 576 O LEU A 55 89.252 0.659 8.234 1.00 0.00 O ATOM 577 CB LEU A 55 86.951 2.745 7.410 1.00 0.00 C ATOM 578 CG LEU A 55 86.639 2.335 8.854 1.00 0.00 C ATOM 579 CD1 LEU A 55 86.364 0.841 8.938 1.00 0.00 C ATOM 580 CD2 LEU A 55 87.780 2.720 9.788 1.00 0.00 C ATOM 0 H LEU A 55 87.802 3.480 5.182 1.00 0.00 H new ATOM 0 HA LEU A 55 89.072 3.112 7.529 1.00 0.00 H new ATOM 0 HB2 LEU A 55 86.732 3.807 7.297 1.00 0.00 H new ATOM 0 HB3 LEU A 55 86.275 2.208 6.745 1.00 0.00 H new ATOM 0 HG LEU A 55 85.744 2.871 9.171 1.00 0.00 H new ATOM 0 HD11 LEU A 55 86.145 0.569 9.970 1.00 0.00 H new ATOM 0 HD12 LEU A 55 85.510 0.592 8.308 1.00 0.00 H new ATOM 0 HD13 LEU A 55 87.240 0.290 8.596 1.00 0.00 H new ATOM 0 HD21 LEU A 55 87.534 2.418 10.806 1.00 0.00 H new ATOM 0 HD22 LEU A 55 88.694 2.218 9.472 1.00 0.00 H new ATOM 0 HD23 LEU A 55 87.929 3.799 9.755 1.00 0.00 H new