USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 178 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 Single : A 5 CYS SG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 HIS : no HD1:sc= -0.271 X(o=-0.27,f=0) USER MOD Single : A 38 CYS SG : rot 57:sc= 0.582 USER MOD ----------------------------------------------------------------- ATOM 26 N PRO A 3 12.473 -11.744 -9.944 1.00 0.00 N ATOM 27 CA PRO A 3 13.254 -10.487 -9.809 1.00 0.00 C ATOM 28 C PRO A 3 12.696 -9.578 -8.716 1.00 0.00 C ATOM 29 O PRO A 3 13.452 -8.973 -7.955 1.00 0.00 O ATOM 30 CB PRO A 3 13.115 -9.835 -11.187 1.00 0.00 C ATOM 31 CG PRO A 3 12.803 -10.940 -12.126 1.00 0.00 C ATOM 32 CD PRO A 3 12.002 -11.941 -11.322 1.00 0.00 C ATOM 0 HA PRO A 3 14.288 -10.672 -9.519 1.00 0.00 H new ATOM 0 HB2 PRO A 3 12.323 -9.086 -11.187 1.00 0.00 H new ATOM 0 HB3 PRO A 3 14.035 -9.326 -11.474 1.00 0.00 H new ATOM 0 HG2 PRO A 3 12.233 -10.578 -12.982 1.00 0.00 H new ATOM 0 HG3 PRO A 3 13.715 -11.391 -12.518 1.00 0.00 H new ATOM 0 HD2 PRO A 3 10.931 -11.758 -11.408 1.00 0.00 H new ATOM 0 HD3 PRO A 3 12.179 -12.961 -11.663 1.00 0.00 H new ATOM 40 N VAL A 4 11.371 -9.486 -8.644 1.00 0.00 N ATOM 41 CA VAL A 4 10.728 -8.646 -7.640 1.00 0.00 C ATOM 42 C VAL A 4 11.047 -9.150 -6.235 1.00 0.00 C ATOM 43 O VAL A 4 11.427 -8.373 -5.358 1.00 0.00 O ATOM 44 CB VAL A 4 9.213 -8.650 -7.851 1.00 0.00 C ATOM 45 CG1 VAL A 4 8.531 -7.929 -6.687 1.00 0.00 C ATOM 46 CG2 VAL A 4 8.879 -7.933 -9.161 1.00 0.00 C ATOM 0 H VAL A 4 10.727 -9.978 -9.263 1.00 0.00 H new ATOM 0 HA VAL A 4 11.109 -7.630 -7.745 1.00 0.00 H new ATOM 0 HB VAL A 4 8.857 -9.679 -7.898 1.00 0.00 H new ATOM 0 HG11 VAL A 4 7.452 -7.933 -6.839 1.00 0.00 H new ATOM 0 HG12 VAL A 4 8.768 -8.440 -5.754 1.00 0.00 H new ATOM 0 HG13 VAL A 4 8.887 -6.900 -6.638 1.00 0.00 H new ATOM 0 HG21 VAL A 4 7.800 -7.935 -9.312 1.00 0.00 H new ATOM 0 HG22 VAL A 4 9.237 -6.904 -9.114 1.00 0.00 H new ATOM 0 HG23 VAL A 4 9.363 -8.448 -9.991 1.00 0.00 H new ATOM 56 N CYS A 5 10.898 -10.455 -6.031 1.00 0.00 N ATOM 57 CA CYS A 5 11.183 -11.053 -4.732 1.00 0.00 C ATOM 58 C CYS A 5 12.680 -11.028 -4.442 1.00 0.00 C ATOM 59 O CYS A 5 13.101 -10.733 -3.323 1.00 0.00 O ATOM 60 CB CYS A 5 10.673 -12.495 -4.695 1.00 0.00 C ATOM 61 SG CYS A 5 8.864 -12.496 -4.704 1.00 0.00 S ATOM 0 H CYS A 5 10.584 -11.114 -6.743 1.00 0.00 H new ATOM 0 HA CYS A 5 10.671 -10.469 -3.967 1.00 0.00 H new ATOM 0 HB2 CYS A 5 11.052 -13.048 -5.555 1.00 0.00 H new ATOM 0 HB3 CYS A 5 11.043 -13.000 -3.803 1.00 0.00 H new ATOM 0 HG CYS A 5 8.431 -13.721 -4.675 1.00 0.00 H new ATOM 66 N ALA A 6 13.477 -11.344 -5.457 1.00 0.00 N ATOM 67 CA ALA A 6 14.928 -11.358 -5.302 1.00 0.00 C ATOM 68 C ALA A 6 15.441 -9.972 -4.916 1.00 0.00 C ATOM 69 O ALA A 6 16.279 -9.840 -4.024 1.00 0.00 O ATOM 70 CB ALA A 6 15.587 -11.801 -6.610 1.00 0.00 C ATOM 0 H ALA A 6 13.147 -11.592 -6.390 1.00 0.00 H new ATOM 0 HA ALA A 6 15.183 -12.061 -4.509 1.00 0.00 H new ATOM 0 HB1 ALA A 6 16.670 -11.809 -6.487 1.00 0.00 H new ATOM 0 HB2 ALA A 6 15.244 -12.802 -6.869 1.00 0.00 H new ATOM 0 HB3 ALA A 6 15.317 -11.107 -7.406 1.00 0.00 H new ATOM 76 N VAL A 7 14.930 -8.944 -5.589 1.00 0.00 N ATOM 77 CA VAL A 7 15.341 -7.577 -5.305 1.00 0.00 C ATOM 78 C VAL A 7 14.913 -7.167 -3.900 1.00 0.00 C ATOM 79 O VAL A 7 15.685 -6.559 -3.158 1.00 0.00 O ATOM 80 CB VAL A 7 14.722 -6.625 -6.330 1.00 0.00 C ATOM 81 CG1 VAL A 7 14.936 -5.182 -5.879 1.00 0.00 C ATOM 82 CG2 VAL A 7 15.392 -6.834 -7.691 1.00 0.00 C ATOM 0 H VAL A 7 14.235 -9.033 -6.330 1.00 0.00 H new ATOM 0 HA VAL A 7 16.428 -7.523 -5.368 1.00 0.00 H new ATOM 0 HB VAL A 7 13.654 -6.827 -6.413 1.00 0.00 H new ATOM 0 HG11 VAL A 7 14.495 -4.503 -6.609 1.00 0.00 H new ATOM 0 HG12 VAL A 7 14.462 -5.030 -4.909 1.00 0.00 H new ATOM 0 HG13 VAL A 7 16.004 -4.981 -5.796 1.00 0.00 H new ATOM 0 HG21 VAL A 7 14.951 -6.156 -8.422 1.00 0.00 H new ATOM 0 HG22 VAL A 7 16.460 -6.631 -7.606 1.00 0.00 H new ATOM 0 HG23 VAL A 7 15.243 -7.864 -8.016 1.00 0.00 H new ATOM 92 N ALA A 8 13.678 -7.501 -3.540 1.00 0.00 N ATOM 93 CA ALA A 8 13.157 -7.162 -2.222 1.00 0.00 C ATOM 94 C ALA A 8 13.958 -7.866 -1.131 1.00 0.00 C ATOM 95 O ALA A 8 14.197 -7.305 -0.062 1.00 0.00 O ATOM 96 CB ALA A 8 11.685 -7.566 -2.120 1.00 0.00 C ATOM 0 H ALA A 8 13.023 -8.003 -4.139 1.00 0.00 H new ATOM 0 HA ALA A 8 13.247 -6.084 -2.084 1.00 0.00 H new ATOM 0 HB1 ALA A 8 11.305 -7.309 -1.131 1.00 0.00 H new ATOM 0 HB2 ALA A 8 11.109 -7.037 -2.879 1.00 0.00 H new ATOM 0 HB3 ALA A 8 11.591 -8.641 -2.276 1.00 0.00 H new ATOM 102 N ALA A 9 14.370 -9.100 -1.409 1.00 0.00 N ATOM 103 CA ALA A 9 15.144 -9.872 -0.444 1.00 0.00 C ATOM 104 C ALA A 9 16.485 -9.199 -0.169 1.00 0.00 C ATOM 105 O ALA A 9 16.951 -9.162 0.969 1.00 0.00 O ATOM 106 CB ALA A 9 15.382 -11.286 -0.978 1.00 0.00 C ATOM 0 H ALA A 9 14.182 -9.583 -2.288 1.00 0.00 H new ATOM 0 HA ALA A 9 14.579 -9.924 0.487 1.00 0.00 H new ATOM 0 HB1 ALA A 9 15.961 -11.857 -0.252 1.00 0.00 H new ATOM 0 HB2 ALA A 9 14.424 -11.778 -1.145 1.00 0.00 H new ATOM 0 HB3 ALA A 9 15.931 -11.232 -1.918 1.00 0.00 H new ATOM 123 N ALA A 11 17.254 -5.878 -0.934 1.00 0.00 N ATOM 124 CA ALA A 11 16.985 -4.561 -0.370 1.00 0.00 C ATOM 125 C ALA A 11 16.452 -4.688 1.053 1.00 0.00 C ATOM 126 O ALA A 11 16.767 -3.872 1.918 1.00 0.00 O ATOM 127 CB ALA A 11 15.964 -3.820 -1.236 1.00 0.00 C ATOM 0 HA ALA A 11 17.918 -3.998 -0.348 1.00 0.00 H new ATOM 0 HB1 ALA A 11 15.769 -2.837 -0.808 1.00 0.00 H new ATOM 0 HB2 ALA A 11 16.359 -3.704 -2.245 1.00 0.00 H new ATOM 0 HB3 ALA A 11 15.036 -4.391 -1.273 1.00 0.00 H new ATOM 133 N ALA A 12 15.641 -5.715 1.287 1.00 0.00 N ATOM 134 CA ALA A 12 15.068 -5.936 2.610 1.00 0.00 C ATOM 135 C ALA A 12 16.170 -6.190 3.636 1.00 0.00 C ATOM 136 O ALA A 12 16.111 -5.691 4.760 1.00 0.00 O ATOM 137 CB ALA A 12 14.119 -7.135 2.574 1.00 0.00 C ATOM 0 H ALA A 12 15.368 -6.402 0.584 1.00 0.00 H new ATOM 0 HA ALA A 12 14.515 -5.042 2.899 1.00 0.00 H new ATOM 0 HB1 ALA A 12 13.695 -7.294 3.566 1.00 0.00 H new ATOM 0 HB2 ALA A 12 13.316 -6.942 1.863 1.00 0.00 H new ATOM 0 HB3 ALA A 12 14.669 -8.025 2.268 1.00 0.00 H new ATOM 143 N ALA A 13 17.174 -6.966 3.241 1.00 0.00 N ATOM 144 CA ALA A 13 18.284 -7.276 4.136 1.00 0.00 C ATOM 145 C ALA A 13 19.001 -5.999 4.567 1.00 0.00 C ATOM 146 O ALA A 13 19.251 -5.783 5.756 1.00 0.00 O ATOM 147 CB ALA A 13 19.275 -8.206 3.432 1.00 0.00 C ATOM 0 H ALA A 13 17.243 -7.389 2.315 1.00 0.00 H new ATOM 0 HA ALA A 13 17.885 -7.770 5.022 1.00 0.00 H new ATOM 0 HB1 ALA A 13 20.101 -8.434 4.105 1.00 0.00 H new ATOM 0 HB2 ALA A 13 18.770 -9.130 3.151 1.00 0.00 H new ATOM 0 HB3 ALA A 13 19.660 -7.717 2.537 1.00 0.00 H new ATOM 153 N ALA A 14 19.326 -5.153 3.594 1.00 0.00 N ATOM 154 CA ALA A 14 20.010 -3.899 3.884 1.00 0.00 C ATOM 155 C ALA A 14 19.100 -2.962 4.674 1.00 0.00 C ATOM 156 O ALA A 14 19.549 -2.264 5.581 1.00 0.00 O ATOM 157 CB ALA A 14 20.440 -3.223 2.581 1.00 0.00 C ATOM 0 H ALA A 14 19.128 -5.312 2.606 1.00 0.00 H new ATOM 0 HA ALA A 14 20.893 -4.119 4.484 1.00 0.00 H new ATOM 0 HB1 ALA A 14 20.950 -2.287 2.808 1.00 0.00 H new ATOM 0 HB2 ALA A 14 21.116 -3.881 2.035 1.00 0.00 H new ATOM 0 HB3 ALA A 14 19.561 -3.018 1.970 1.00 0.00 H new ATOM 170 N ALA A 16 17.709 -2.916 7.107 1.00 0.00 N ATOM 171 CA ALA A 16 18.175 -2.794 8.482 1.00 0.00 C ATOM 172 C ALA A 16 19.692 -2.643 8.528 1.00 0.00 C ATOM 173 O ALA A 16 20.212 -1.673 9.074 1.00 0.00 O ATOM 174 CB ALA A 16 17.759 -4.023 9.290 1.00 0.00 C ATOM 0 HA ALA A 16 17.721 -1.904 8.917 1.00 0.00 H new ATOM 0 HB1 ALA A 16 18.113 -3.921 10.316 1.00 0.00 H new ATOM 0 HB2 ALA A 16 16.672 -4.109 9.288 1.00 0.00 H new ATOM 0 HB3 ALA A 16 18.195 -4.917 8.843 1.00 0.00 H new ATOM 180 N ALA A 17 20.396 -3.619 7.962 1.00 0.00 N ATOM 181 CA ALA A 17 21.858 -3.590 7.954 1.00 0.00 C ATOM 182 C ALA A 17 22.376 -2.378 7.186 1.00 0.00 C ATOM 183 O ALA A 17 23.246 -1.651 7.668 1.00 0.00 O ATOM 184 CB ALA A 17 22.399 -4.868 7.315 1.00 0.00 C ATOM 0 H ALA A 17 19.984 -4.433 7.506 1.00 0.00 H new ATOM 0 HA ALA A 17 22.203 -3.520 8.986 1.00 0.00 H new ATOM 0 HB1 ALA A 17 23.489 -4.840 7.312 1.00 0.00 H new ATOM 0 HB2 ALA A 17 22.060 -5.732 7.886 1.00 0.00 H new ATOM 0 HB3 ALA A 17 22.035 -4.945 6.290 1.00 0.00 H new ATOM 190 N CYS A 18 21.832 -2.164 5.995 1.00 0.00 N ATOM 191 CA CYS A 18 22.239 -1.036 5.168 1.00 0.00 C ATOM 192 C CYS A 18 21.990 0.281 5.893 1.00 0.00 C ATOM 193 O CYS A 18 22.759 1.232 5.758 1.00 0.00 O ATOM 194 CB CYS A 18 21.466 -1.048 3.850 1.00 0.00 C ATOM 195 SG CYS A 18 22.045 -2.423 2.823 1.00 0.00 S ATOM 0 H CYS A 18 21.110 -2.754 5.581 1.00 0.00 H new ATOM 0 HA CYS A 18 23.306 -1.128 4.965 1.00 0.00 H new ATOM 0 HB2 CYS A 18 20.398 -1.149 4.043 1.00 0.00 H new ATOM 0 HB3 CYS A 18 21.607 -0.103 3.325 1.00 0.00 H new ATOM 268 N ILE A 25 28.924 1.769 6.430 1.00 0.00 N ATOM 269 CA ILE A 25 28.396 2.826 5.574 1.00 0.00 C ATOM 270 C ILE A 25 29.342 4.023 5.554 1.00 0.00 C ATOM 271 O ILE A 25 29.586 4.617 4.503 1.00 0.00 O ATOM 272 CB ILE A 25 27.020 3.264 6.080 1.00 0.00 C ATOM 273 CG1 ILE A 25 26.178 3.757 4.901 1.00 0.00 C ATOM 274 CG2 ILE A 25 27.181 4.396 7.098 1.00 0.00 C ATOM 275 CD1 ILE A 25 26.778 5.050 4.345 1.00 0.00 C ATOM 0 HA ILE A 25 28.303 2.438 4.560 1.00 0.00 H new ATOM 0 HB ILE A 25 26.524 2.418 6.556 1.00 0.00 H new ATOM 0 HG12 ILE A 25 26.145 2.996 4.122 1.00 0.00 H new ATOM 0 HG13 ILE A 25 25.151 3.930 5.222 1.00 0.00 H new ATOM 0 HG21 ILE A 25 26.199 4.706 7.456 1.00 0.00 H new ATOM 0 HG22 ILE A 25 27.781 4.047 7.939 1.00 0.00 H new ATOM 0 HG23 ILE A 25 27.678 5.243 6.625 1.00 0.00 H new ATOM 0 HD11 ILE A 25 26.176 5.399 3.506 1.00 0.00 H new ATOM 0 HD12 ILE A 25 26.788 5.811 5.125 1.00 0.00 H new ATOM 0 HD13 ILE A 25 27.797 4.862 4.008 1.00 0.00 H new ATOM 287 N PHE A 26 29.870 4.367 6.721 1.00 0.00 N ATOM 288 CA PHE A 26 30.794 5.493 6.831 1.00 0.00 C ATOM 289 C PHE A 26 32.084 5.205 6.072 1.00 0.00 C ATOM 290 O PHE A 26 32.748 6.121 5.590 1.00 0.00 O ATOM 291 CB PHE A 26 31.112 5.772 8.302 1.00 0.00 C ATOM 292 CG PHE A 26 30.548 7.117 8.696 1.00 0.00 C ATOM 293 CD1 PHE A 26 29.164 7.292 8.809 1.00 0.00 C ATOM 294 CD2 PHE A 26 31.412 8.189 8.951 1.00 0.00 C ATOM 295 CE1 PHE A 26 28.645 8.540 9.174 1.00 0.00 C ATOM 296 CE2 PHE A 26 30.893 9.437 9.315 1.00 0.00 C ATOM 297 CZ PHE A 26 29.509 9.612 9.428 1.00 0.00 C ATOM 0 H PHE A 26 29.678 3.888 7.601 1.00 0.00 H new ATOM 0 HA PHE A 26 30.318 6.371 6.393 1.00 0.00 H new ATOM 0 HB2 PHE A 26 30.687 4.990 8.931 1.00 0.00 H new ATOM 0 HB3 PHE A 26 32.190 5.758 8.460 1.00 0.00 H new ATOM 0 HD1 PHE A 26 28.497 6.465 8.615 1.00 0.00 H new ATOM 0 HD2 PHE A 26 32.480 8.053 8.867 1.00 0.00 H new ATOM 0 HE1 PHE A 26 27.577 8.676 9.260 1.00 0.00 H new ATOM 0 HE2 PHE A 26 31.560 10.264 9.508 1.00 0.00 H new ATOM 0 HZ PHE A 26 29.108 10.574 9.711 1.00 0.00 H new ATOM 307 N THR A 27 32.437 3.926 5.976 1.00 0.00 N ATOM 308 CA THR A 27 33.654 3.532 5.276 1.00 0.00 C ATOM 309 C THR A 27 33.567 3.904 3.799 1.00 0.00 C ATOM 310 O THR A 27 34.487 4.508 3.246 1.00 0.00 O ATOM 311 CB THR A 27 33.867 2.022 5.415 1.00 0.00 C ATOM 312 OG1 THR A 27 33.744 1.652 6.782 1.00 0.00 O ATOM 313 CG2 THR A 27 35.262 1.652 4.909 1.00 0.00 C ATOM 0 H THR A 27 31.903 3.152 6.370 1.00 0.00 H new ATOM 0 HA THR A 27 34.497 4.061 5.721 1.00 0.00 H new ATOM 0 HB THR A 27 33.118 1.494 4.826 1.00 0.00 H new ATOM 0 HG1 THR A 27 33.878 0.685 6.873 1.00 0.00 H new ATOM 0 HG21 THR A 27 35.412 0.577 5.009 1.00 0.00 H new ATOM 0 HG22 THR A 27 35.356 1.936 3.861 1.00 0.00 H new ATOM 0 HG23 THR A 27 36.014 2.179 5.496 1.00 0.00 H new ATOM 321 N GLY A 28 32.452 3.546 3.167 1.00 0.00 N ATOM 322 CA GLY A 28 32.254 3.856 1.755 1.00 0.00 C ATOM 323 C GLY A 28 32.105 5.362 1.549 1.00 0.00 C ATOM 324 O GLY A 28 32.716 5.936 0.648 1.00 0.00 O ATOM 0 H GLY A 28 31.679 3.046 3.606 1.00 0.00 H new ATOM 0 HA2 GLY A 28 33.099 3.486 1.174 1.00 0.00 H new ATOM 0 HA3 GLY A 28 31.365 3.344 1.386 1.00 0.00 H new ATOM 328 N VAL A 29 31.295 5.997 2.395 1.00 0.00 N ATOM 329 CA VAL A 29 31.081 7.434 2.304 1.00 0.00 C ATOM 330 C VAL A 29 32.370 8.190 2.605 1.00 0.00 C ATOM 331 O VAL A 29 32.720 9.140 1.908 1.00 0.00 O ATOM 332 CB VAL A 29 29.991 7.861 3.287 1.00 0.00 C ATOM 333 CG1 VAL A 29 30.030 9.377 3.462 1.00 0.00 C ATOM 334 CG2 VAL A 29 28.622 7.450 2.740 1.00 0.00 C ATOM 0 H VAL A 29 30.780 5.539 3.147 1.00 0.00 H new ATOM 0 HA VAL A 29 30.766 7.672 1.288 1.00 0.00 H new ATOM 0 HB VAL A 29 30.160 7.377 4.249 1.00 0.00 H new ATOM 0 HG11 VAL A 29 29.253 9.682 4.163 1.00 0.00 H new ATOM 0 HG12 VAL A 29 31.005 9.674 3.849 1.00 0.00 H new ATOM 0 HG13 VAL A 29 29.860 9.859 2.499 1.00 0.00 H new ATOM 0 HG21 VAL A 29 27.844 7.754 3.440 1.00 0.00 H new ATOM 0 HG22 VAL A 29 28.454 7.935 1.778 1.00 0.00 H new ATOM 0 HG23 VAL A 29 28.592 6.368 2.611 1.00 0.00 H new ATOM 355 N VAL A 31 35.365 6.871 2.511 1.00 0.00 N ATOM 356 CA VAL A 31 36.365 6.468 1.531 1.00 0.00 C ATOM 357 C VAL A 31 36.231 7.299 0.256 1.00 0.00 C ATOM 358 O VAL A 31 37.223 7.787 -0.285 1.00 0.00 O ATOM 359 CB VAL A 31 36.203 4.982 1.202 1.00 0.00 C ATOM 360 CG1 VAL A 31 36.685 4.716 -0.226 1.00 0.00 C ATOM 361 CG2 VAL A 31 37.037 4.150 2.179 1.00 0.00 C ATOM 0 HA VAL A 31 37.355 6.637 1.955 1.00 0.00 H new ATOM 0 HB VAL A 31 35.152 4.706 1.289 1.00 0.00 H new ATOM 0 HG11 VAL A 31 36.569 3.657 -0.458 1.00 0.00 H new ATOM 0 HG12 VAL A 31 36.095 5.308 -0.925 1.00 0.00 H new ATOM 0 HG13 VAL A 31 37.736 4.993 -0.313 1.00 0.00 H new ATOM 0 HG21 VAL A 31 36.922 3.092 1.946 1.00 0.00 H new ATOM 0 HG22 VAL A 31 38.087 4.429 2.091 1.00 0.00 H new ATOM 0 HG23 VAL A 31 36.697 4.336 3.198 1.00 0.00 H new ATOM 371 N VAL A 32 34.998 7.448 -0.224 1.00 0.00 N ATOM 372 CA VAL A 32 34.746 8.213 -1.434 1.00 0.00 C ATOM 373 C VAL A 32 35.119 9.676 -1.233 1.00 0.00 C ATOM 374 O VAL A 32 35.761 10.287 -2.086 1.00 0.00 O ATOM 375 CB VAL A 32 33.271 8.103 -1.822 1.00 0.00 C ATOM 376 CG1 VAL A 32 32.924 9.206 -2.819 1.00 0.00 C ATOM 377 CG2 VAL A 32 33.015 6.739 -2.469 1.00 0.00 C ATOM 0 H VAL A 32 34.164 7.049 0.207 1.00 0.00 H new ATOM 0 HA VAL A 32 35.362 7.805 -2.235 1.00 0.00 H new ATOM 0 HB VAL A 32 32.653 8.208 -0.931 1.00 0.00 H new ATOM 0 HG11 VAL A 32 31.873 9.128 -3.096 1.00 0.00 H new ATOM 0 HG12 VAL A 32 33.108 10.179 -2.364 1.00 0.00 H new ATOM 0 HG13 VAL A 32 33.543 9.099 -3.710 1.00 0.00 H new ATOM 0 HG21 VAL A 32 31.964 6.659 -2.746 1.00 0.00 H new ATOM 0 HG22 VAL A 32 33.634 6.637 -3.360 1.00 0.00 H new ATOM 0 HG23 VAL A 32 33.265 5.948 -1.762 1.00 0.00 H new ATOM 387 N VAL A 33 34.717 10.234 -0.097 1.00 0.00 N ATOM 388 CA VAL A 33 35.017 11.626 0.203 1.00 0.00 C ATOM 389 C VAL A 33 36.521 11.847 0.266 1.00 0.00 C ATOM 390 O VAL A 33 37.033 12.842 -0.240 1.00 0.00 O ATOM 391 CB VAL A 33 34.381 12.021 1.537 1.00 0.00 C ATOM 392 CG1 VAL A 33 32.856 12.011 1.404 1.00 0.00 C ATOM 393 CG2 VAL A 33 34.802 11.022 2.615 1.00 0.00 C ATOM 0 H VAL A 33 34.187 9.747 0.626 1.00 0.00 H new ATOM 0 HA VAL A 33 34.605 12.248 -0.592 1.00 0.00 H new ATOM 0 HB VAL A 33 34.713 13.022 1.814 1.00 0.00 H new ATOM 0 HG11 VAL A 33 32.406 12.293 2.356 1.00 0.00 H new ATOM 0 HG12 VAL A 33 32.553 12.722 0.635 1.00 0.00 H new ATOM 0 HG13 VAL A 33 32.522 11.011 1.126 1.00 0.00 H new ATOM 0 HG21 VAL A 33 34.350 11.302 3.567 1.00 0.00 H new ATOM 0 HG22 VAL A 33 34.469 10.023 2.335 1.00 0.00 H new ATOM 0 HG23 VAL A 33 35.888 11.029 2.713 1.00 0.00 H new ATOM 412 N LEU A 35 39.145 10.123 -1.226 1.00 0.00 N ATOM 413 CA LEU A 35 39.686 10.141 -2.571 1.00 0.00 C ATOM 414 C LEU A 35 39.053 11.267 -3.387 1.00 0.00 C ATOM 415 O LEU A 35 39.738 11.974 -4.125 1.00 0.00 O ATOM 416 CB LEU A 35 39.407 8.797 -3.254 1.00 0.00 C ATOM 417 CG LEU A 35 40.407 8.576 -4.391 1.00 0.00 C ATOM 418 CD1 LEU A 35 40.656 9.898 -5.114 1.00 0.00 C ATOM 419 CD2 LEU A 35 41.727 8.064 -3.809 1.00 0.00 C ATOM 0 HA LEU A 35 40.761 10.310 -2.513 1.00 0.00 H new ATOM 0 HB2 LEU A 35 39.483 7.987 -2.528 1.00 0.00 H new ATOM 0 HB3 LEU A 35 38.389 8.781 -3.644 1.00 0.00 H new ATOM 0 HG LEU A 35 40.005 7.846 -5.093 1.00 0.00 H new ATOM 0 HD11 LEU A 35 41.368 9.741 -5.924 1.00 0.00 H new ATOM 0 HD12 LEU A 35 39.717 10.271 -5.523 1.00 0.00 H new ATOM 0 HD13 LEU A 35 41.060 10.626 -4.411 1.00 0.00 H new ATOM 0 HD21 LEU A 35 42.443 7.905 -4.615 1.00 0.00 H new ATOM 0 HD22 LEU A 35 42.126 8.799 -3.110 1.00 0.00 H new ATOM 0 HD23 LEU A 35 41.554 7.123 -3.287 1.00 0.00 H new ATOM 431 N LYS A 36 37.745 11.431 -3.248 1.00 0.00 N ATOM 432 CA LYS A 36 37.035 12.473 -3.979 1.00 0.00 C ATOM 433 C LYS A 36 37.513 13.857 -3.558 1.00 0.00 C ATOM 434 O LYS A 36 37.606 14.769 -4.381 1.00 0.00 O ATOM 435 CB LYS A 36 35.531 12.352 -3.737 1.00 0.00 C ATOM 436 CG LYS A 36 34.999 11.085 -4.415 1.00 0.00 C ATOM 437 CD LYS A 36 35.110 11.234 -5.933 1.00 0.00 C ATOM 438 CE LYS A 36 34.577 9.971 -6.611 1.00 0.00 C ATOM 439 NZ LYS A 36 34.675 10.121 -8.090 1.00 0.00 N1+ ATOM 0 H LYS A 36 37.157 10.861 -2.641 1.00 0.00 H new ATOM 0 HA LYS A 36 37.243 12.343 -5.041 1.00 0.00 H new ATOM 0 HB2 LYS A 36 35.327 12.316 -2.667 1.00 0.00 H new ATOM 0 HB3 LYS A 36 35.018 13.229 -4.130 1.00 0.00 H new ATOM 0 HG2 LYS A 36 35.566 10.216 -4.082 1.00 0.00 H new ATOM 0 HG3 LYS A 36 33.960 10.916 -4.130 1.00 0.00 H new ATOM 0 HD2 LYS A 36 34.544 12.104 -6.266 1.00 0.00 H new ATOM 0 HD3 LYS A 36 36.149 11.401 -6.217 1.00 0.00 H new ATOM 0 HE2 LYS A 36 35.148 9.102 -6.284 1.00 0.00 H new ATOM 0 HE3 LYS A 36 33.541 9.799 -6.320 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 34.312 9.262 -8.551 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 34.112 10.941 -8.394 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 35.669 10.265 -8.359 1.00 0.00 H new ATOM 453 N HIS A 37 37.793 14.011 -2.271 1.00 0.00 N ATOM 454 CA HIS A 37 38.238 15.297 -1.747 1.00 0.00 C ATOM 455 C HIS A 37 39.674 15.220 -1.232 1.00 0.00 C ATOM 456 O HIS A 37 40.565 15.892 -1.752 1.00 0.00 O ATOM 457 CB HIS A 37 37.314 15.740 -0.608 1.00 0.00 C ATOM 458 CG HIS A 37 35.934 16.003 -1.149 1.00 0.00 C ATOM 459 ND1 HIS A 37 35.586 17.212 -1.728 1.00 0.00 N ATOM 460 CD2 HIS A 37 34.804 15.224 -1.202 1.00 0.00 C ATOM 461 CE1 HIS A 37 34.295 17.129 -2.100 1.00 0.00 C ATOM 462 NE2 HIS A 37 33.770 15.937 -1.803 1.00 0.00 N ATOM 0 H HIS A 37 37.721 13.269 -1.575 1.00 0.00 H new ATOM 0 HA HIS A 37 38.202 16.022 -2.560 1.00 0.00 H new ATOM 0 HB2 HIS A 37 37.273 14.969 0.161 1.00 0.00 H new ATOM 0 HB3 HIS A 37 37.708 16.640 -0.136 1.00 0.00 H new ATOM 0 HD2 HIS A 37 34.729 14.212 -0.833 1.00 0.00 H new ATOM 0 HE1 HIS A 37 33.750 17.928 -2.580 1.00 0.00 H new ATOM 0 HE2 HIS A 37 32.817 15.618 -1.979 1.00 0.00 H new ATOM 470 N CYS A 38 39.889 14.403 -0.206 1.00 0.00 N ATOM 471 CA CYS A 38 41.215 14.256 0.377 1.00 0.00 C ATOM 472 C CYS A 38 41.989 13.134 -0.305 1.00 0.00 C ATOM 473 O CYS A 38 42.712 12.433 0.384 1.00 0.00 O ATOM 474 CB CYS A 38 41.090 13.962 1.872 1.00 0.00 C ATOM 475 SG CYS A 38 40.860 12.185 2.121 1.00 0.00 S ATOM 476 OXT CYS A 38 41.843 12.987 -1.508 1.00 0.00 O ATOM 0 H CYS A 38 39.165 13.836 0.236 1.00 0.00 H new ATOM 0 HA CYS A 38 41.761 15.188 0.231 1.00 0.00 H new ATOM 0 HB2 CYS A 38 41.984 14.301 2.396 1.00 0.00 H new ATOM 0 HB3 CYS A 38 40.247 14.511 2.292 1.00 0.00 H new ATOM 0 HG CYS A 38 41.851 11.539 1.581 1.00 0.00 H new