USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 199 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 8 MET CE :methyl 150:sc= 0 (180deg=-0.0587) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 160:sc= -0.188 (180deg=-1.06) USER MOD Single : A 14 SER OG : rot 180:sc= -0.0675 USER MOD Single : A 25 HIS : no HD1:sc= -0.109 X(o=-0.11,f=-0.096) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 27 N VAL A 2 4.155 6.074 -8.052 1.00 0.00 N ATOM 28 CA VAL A 2 5.359 5.740 -7.226 1.00 0.00 C ATOM 29 C VAL A 2 4.907 4.950 -6.002 1.00 0.00 C ATOM 30 O VAL A 2 4.402 5.456 -5.019 1.00 0.00 O ATOM 31 CB VAL A 2 6.115 7.013 -6.815 1.00 0.00 C ATOM 32 CG1 VAL A 2 5.182 8.034 -6.123 1.00 0.00 C ATOM 33 CG2 VAL A 2 7.296 6.656 -5.883 1.00 0.00 C ATOM 0 HA VAL A 2 6.049 5.135 -7.814 1.00 0.00 H new ATOM 0 HB VAL A 2 6.500 7.476 -7.724 1.00 0.00 H new ATOM 0 HG11 VAL A 2 5.753 8.920 -5.847 1.00 0.00 H new ATOM 0 HG12 VAL A 2 4.381 8.316 -6.806 1.00 0.00 H new ATOM 0 HG13 VAL A 2 4.753 7.586 -5.227 1.00 0.00 H new ATOM 0 HG21 VAL A 2 7.824 7.567 -5.599 1.00 0.00 H new ATOM 0 HG22 VAL A 2 6.917 6.162 -4.988 1.00 0.00 H new ATOM 0 HG23 VAL A 2 7.981 5.987 -6.404 1.00 0.00 H new ATOM 43 N CYS A 3 5.107 3.688 -6.144 1.00 0.00 N ATOM 44 CA CYS A 3 4.788 2.696 -5.063 1.00 0.00 C ATOM 45 C CYS A 3 5.880 1.609 -4.974 1.00 0.00 C ATOM 46 O CYS A 3 5.722 0.539 -5.529 1.00 0.00 O ATOM 47 CB CYS A 3 3.482 2.031 -5.391 1.00 0.00 C ATOM 48 SG CYS A 3 2.926 0.729 -4.259 1.00 0.00 S ATOM 0 H CYS A 3 5.493 3.270 -6.991 1.00 0.00 H new ATOM 0 HA CYS A 3 4.733 3.222 -4.110 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.710 2.799 -5.432 1.00 0.00 H new ATOM 0 HB3 CYS A 3 3.559 1.603 -6.390 1.00 0.00 H new ATOM 53 N PRO A 4 6.974 1.885 -4.282 1.00 0.00 N ATOM 54 CA PRO A 4 8.072 0.898 -4.152 1.00 0.00 C ATOM 55 C PRO A 4 7.523 -0.470 -3.681 1.00 0.00 C ATOM 56 O PRO A 4 6.606 -0.526 -2.885 1.00 0.00 O ATOM 57 CB PRO A 4 9.051 1.560 -3.135 1.00 0.00 C ATOM 58 CG PRO A 4 8.705 3.084 -3.146 1.00 0.00 C ATOM 59 CD PRO A 4 7.223 3.170 -3.586 1.00 0.00 C ATOM 0 HA PRO A 4 8.578 0.675 -5.091 1.00 0.00 H new ATOM 0 HB2 PRO A 4 8.925 1.137 -2.138 1.00 0.00 H new ATOM 0 HB3 PRO A 4 10.088 1.392 -3.424 1.00 0.00 H new ATOM 0 HG2 PRO A 4 8.848 3.526 -2.160 1.00 0.00 H new ATOM 0 HG3 PRO A 4 9.351 3.628 -3.835 1.00 0.00 H new ATOM 0 HD2 PRO A 4 6.560 3.294 -2.730 1.00 0.00 H new ATOM 0 HD3 PRO A 4 7.053 4.020 -4.247 1.00 0.00 H new ATOM 67 N ARG A 5 8.095 -1.541 -4.181 1.00 0.00 N ATOM 68 CA ARG A 5 7.558 -2.903 -3.860 1.00 0.00 C ATOM 69 C ARG A 5 7.938 -3.369 -2.451 1.00 0.00 C ATOM 70 O ARG A 5 8.898 -4.094 -2.281 1.00 0.00 O ATOM 71 CB ARG A 5 8.136 -3.892 -4.876 1.00 0.00 C ATOM 72 CG ARG A 5 7.703 -3.474 -6.283 1.00 0.00 C ATOM 73 CD ARG A 5 8.304 -4.443 -7.305 1.00 0.00 C ATOM 74 NE ARG A 5 7.799 -4.090 -8.662 1.00 0.00 N ATOM 75 CZ ARG A 5 8.091 -2.926 -9.175 1.00 0.00 C ATOM 76 NH1 ARG A 5 7.374 -1.890 -8.836 1.00 0.00 N ATOM 77 NH2 ARG A 5 9.095 -2.836 -10.004 1.00 0.00 N ATOM 0 H ARG A 5 8.909 -1.531 -4.796 1.00 0.00 H new ATOM 0 HA ARG A 5 6.470 -2.857 -3.906 1.00 0.00 H new ATOM 0 HB2 ARG A 5 9.224 -3.910 -4.807 1.00 0.00 H new ATOM 0 HB3 ARG A 5 7.786 -4.901 -4.659 1.00 0.00 H new ATOM 0 HG2 ARG A 5 6.616 -3.477 -6.357 1.00 0.00 H new ATOM 0 HG3 ARG A 5 8.034 -2.456 -6.491 1.00 0.00 H new ATOM 0 HD2 ARG A 5 9.392 -4.388 -7.282 1.00 0.00 H new ATOM 0 HD3 ARG A 5 8.032 -5.469 -7.057 1.00 0.00 H new ATOM 0 HE ARG A 5 7.229 -4.754 -9.186 1.00 0.00 H new ATOM 0 HH11 ARG A 5 6.600 -1.998 -8.180 1.00 0.00 H new ATOM 0 HH12 ARG A 5 7.587 -0.972 -9.227 1.00 0.00 H new ATOM 0 HH21 ARG A 5 9.637 -3.667 -10.241 1.00 0.00 H new ATOM 0 HH22 ARG A 5 9.338 -1.935 -10.415 1.00 0.00 H new ATOM 91 N ILE A 6 7.170 -2.941 -1.465 1.00 0.00 N ATOM 92 CA ILE A 6 7.372 -3.418 -0.039 1.00 0.00 C ATOM 93 C ILE A 6 6.175 -4.279 0.344 1.00 0.00 C ATOM 94 O ILE A 6 5.065 -4.057 -0.096 1.00 0.00 O ATOM 95 CB ILE A 6 7.502 -2.218 0.918 1.00 0.00 C ATOM 96 CG1 ILE A 6 8.704 -1.377 0.442 1.00 0.00 C ATOM 97 CG2 ILE A 6 7.759 -2.701 2.363 1.00 0.00 C ATOM 98 CD1 ILE A 6 8.927 -0.130 1.342 1.00 0.00 C ATOM 0 H ILE A 6 6.405 -2.277 -1.584 1.00 0.00 H new ATOM 0 HA ILE A 6 8.291 -4.000 0.035 1.00 0.00 H new ATOM 0 HB ILE A 6 6.582 -1.634 0.912 1.00 0.00 H new ATOM 0 HG12 ILE A 6 9.603 -1.993 0.445 1.00 0.00 H new ATOM 0 HG13 ILE A 6 8.540 -1.058 -0.587 1.00 0.00 H new ATOM 0 HG21 ILE A 6 7.848 -1.839 3.024 1.00 0.00 H new ATOM 0 HG22 ILE A 6 6.928 -3.326 2.691 1.00 0.00 H new ATOM 0 HG23 ILE A 6 8.682 -3.279 2.395 1.00 0.00 H new ATOM 0 HD11 ILE A 6 9.783 0.436 0.974 1.00 0.00 H new ATOM 0 HD12 ILE A 6 8.038 0.500 1.318 1.00 0.00 H new ATOM 0 HD13 ILE A 6 9.117 -0.450 2.366 1.00 0.00 H new ATOM 110 N LEU A 7 6.446 -5.258 1.168 1.00 0.00 N ATOM 111 CA LEU A 7 5.398 -6.256 1.597 1.00 0.00 C ATOM 112 C LEU A 7 4.991 -6.007 3.053 1.00 0.00 C ATOM 113 O LEU A 7 5.315 -6.762 3.949 1.00 0.00 O ATOM 114 CB LEU A 7 6.009 -7.665 1.458 1.00 0.00 C ATOM 115 CG LEU A 7 5.916 -8.224 0.010 1.00 0.00 C ATOM 116 CD1 LEU A 7 4.427 -8.474 -0.411 1.00 0.00 C ATOM 117 CD2 LEU A 7 6.622 -7.294 -1.005 1.00 0.00 C ATOM 0 H LEU A 7 7.368 -5.418 1.575 1.00 0.00 H new ATOM 0 HA LEU A 7 4.508 -6.159 0.976 1.00 0.00 H new ATOM 0 HB2 LEU A 7 7.055 -7.634 1.764 1.00 0.00 H new ATOM 0 HB3 LEU A 7 5.498 -8.346 2.139 1.00 0.00 H new ATOM 0 HG LEU A 7 6.435 -9.182 0.002 1.00 0.00 H new ATOM 0 HD11 LEU A 7 4.397 -8.865 -1.428 1.00 0.00 H new ATOM 0 HD12 LEU A 7 3.973 -9.196 0.268 1.00 0.00 H new ATOM 0 HD13 LEU A 7 3.874 -7.536 -0.366 1.00 0.00 H new ATOM 0 HD21 LEU A 7 6.537 -7.717 -2.006 1.00 0.00 H new ATOM 0 HD22 LEU A 7 6.152 -6.311 -0.985 1.00 0.00 H new ATOM 0 HD23 LEU A 7 7.675 -7.199 -0.740 1.00 0.00 H new ATOM 129 N MET A 8 4.288 -4.937 3.227 1.00 0.00 N ATOM 130 CA MET A 8 3.682 -4.580 4.571 1.00 0.00 C ATOM 131 C MET A 8 2.169 -4.787 4.483 1.00 0.00 C ATOM 132 O MET A 8 1.605 -4.691 3.414 1.00 0.00 O ATOM 133 CB MET A 8 3.979 -3.107 4.928 1.00 0.00 C ATOM 134 CG MET A 8 3.393 -2.136 3.888 1.00 0.00 C ATOM 135 SD MET A 8 3.729 -0.370 4.135 1.00 0.00 S ATOM 136 CE MET A 8 2.389 -0.022 5.312 1.00 0.00 C ATOM 0 H MET A 8 4.091 -4.263 2.487 1.00 0.00 H new ATOM 0 HA MET A 8 4.114 -5.214 5.345 1.00 0.00 H new ATOM 0 HB2 MET A 8 3.564 -2.881 5.910 1.00 0.00 H new ATOM 0 HB3 MET A 8 5.057 -2.960 4.995 1.00 0.00 H new ATOM 0 HG2 MET A 8 3.773 -2.420 2.907 1.00 0.00 H new ATOM 0 HG3 MET A 8 2.312 -2.276 3.864 1.00 0.00 H new ATOM 0 HE1 MET A 8 2.692 0.784 5.980 1.00 0.00 H new ATOM 0 HE2 MET A 8 1.494 0.276 4.766 1.00 0.00 H new ATOM 0 HE3 MET A 8 2.176 -0.917 5.896 1.00 0.00 H new ATOM 146 N GLU A 9 1.536 -5.062 5.591 1.00 0.00 N ATOM 147 CA GLU A 9 0.044 -5.243 5.561 1.00 0.00 C ATOM 148 C GLU A 9 -0.608 -3.860 5.451 1.00 0.00 C ATOM 149 O GLU A 9 0.039 -2.858 5.685 1.00 0.00 O ATOM 150 CB GLU A 9 -0.434 -5.924 6.856 1.00 0.00 C ATOM 151 CG GLU A 9 0.081 -7.375 6.918 1.00 0.00 C ATOM 152 CD GLU A 9 -0.569 -8.103 8.101 1.00 0.00 C ATOM 153 OE1 GLU A 9 -0.175 -7.790 9.212 1.00 0.00 O ATOM 154 OE2 GLU A 9 -1.421 -8.931 7.824 1.00 0.00 O ATOM 0 H GLU A 9 1.973 -5.169 6.506 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.232 -5.867 4.711 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -0.076 -5.367 7.722 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -1.523 -5.915 6.899 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -0.151 -7.894 5.988 1.00 0.00 H new ATOM 0 HG3 GLU A 9 1.166 -7.382 7.025 1.00 0.00 H new ATOM 161 N CYS A 10 -1.874 -3.819 5.094 1.00 0.00 N ATOM 162 CA CYS A 10 -2.596 -2.496 5.006 1.00 0.00 C ATOM 163 C CYS A 10 -4.082 -2.674 5.370 1.00 0.00 C ATOM 164 O CYS A 10 -4.605 -3.771 5.361 1.00 0.00 O ATOM 165 CB CYS A 10 -2.452 -1.961 3.557 1.00 0.00 C ATOM 166 SG CYS A 10 -2.659 -3.132 2.186 1.00 0.00 S ATOM 0 H CYS A 10 -2.438 -4.636 4.861 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.163 -1.785 5.709 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.180 -1.160 3.424 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.463 -1.512 3.465 1.00 0.00 H new ATOM 171 N LYS A 11 -4.727 -1.568 5.705 1.00 0.00 N ATOM 172 CA LYS A 11 -6.196 -1.564 6.035 1.00 0.00 C ATOM 173 C LYS A 11 -6.957 -0.840 4.920 1.00 0.00 C ATOM 174 O LYS A 11 -8.006 -1.278 4.488 1.00 0.00 O ATOM 175 CB LYS A 11 -6.371 -0.806 7.359 1.00 0.00 C ATOM 176 CG LYS A 11 -5.758 -1.626 8.502 1.00 0.00 C ATOM 177 CD LYS A 11 -6.035 -0.938 9.851 1.00 0.00 C ATOM 178 CE LYS A 11 -5.411 0.479 9.902 1.00 0.00 C ATOM 179 NZ LYS A 11 -5.217 0.896 11.319 1.00 0.00 N ATOM 0 H LYS A 11 -4.284 -0.651 5.764 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.581 -2.580 6.124 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.889 0.170 7.298 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.429 -0.628 7.551 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.178 -2.632 8.505 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.683 -1.729 8.351 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -7.111 -0.869 10.012 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.630 -1.545 10.661 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.455 0.484 9.378 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.059 1.190 9.390 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.798 1.847 11.347 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -6.136 0.908 11.806 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.582 0.224 11.795 1.00 0.00 H new ATOM 193 N LYS A 12 -6.399 0.261 4.478 1.00 0.00 N ATOM 194 CA LYS A 12 -6.993 1.046 3.335 1.00 0.00 C ATOM 195 C LYS A 12 -5.853 1.475 2.418 1.00 0.00 C ATOM 196 O LYS A 12 -4.696 1.419 2.783 1.00 0.00 O ATOM 197 CB LYS A 12 -7.750 2.291 3.861 1.00 0.00 C ATOM 198 CG LYS A 12 -6.879 3.078 4.863 1.00 0.00 C ATOM 199 CD LYS A 12 -7.475 4.486 5.152 1.00 0.00 C ATOM 200 CE LYS A 12 -8.699 4.372 6.069 1.00 0.00 C ATOM 201 NZ LYS A 12 -8.358 3.604 7.299 1.00 0.00 N ATOM 0 H LYS A 12 -5.543 0.660 4.863 1.00 0.00 H new ATOM 0 HA LYS A 12 -7.708 0.428 2.792 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -8.024 2.935 3.026 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -8.678 1.982 4.343 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.798 2.518 5.794 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.870 3.183 4.465 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.720 5.118 5.620 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -7.758 4.967 4.216 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -9.052 5.367 6.340 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -9.514 3.879 5.539 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -9.053 3.814 8.043 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -8.373 2.586 7.088 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -7.409 3.876 7.626 1.00 0.00 H new ATOM 215 N ASP A 13 -6.211 1.891 1.251 1.00 0.00 N ATOM 216 CA ASP A 13 -5.177 2.311 0.267 1.00 0.00 C ATOM 217 C ASP A 13 -4.237 3.389 0.840 1.00 0.00 C ATOM 218 O ASP A 13 -3.027 3.260 0.779 1.00 0.00 O ATOM 219 CB ASP A 13 -5.913 2.847 -0.973 1.00 0.00 C ATOM 220 CG ASP A 13 -6.656 1.706 -1.678 1.00 0.00 C ATOM 221 OD1 ASP A 13 -6.100 0.621 -1.698 1.00 0.00 O ATOM 222 OD2 ASP A 13 -7.741 1.987 -2.159 1.00 0.00 O ATOM 0 H ASP A 13 -7.176 1.962 0.927 1.00 0.00 H new ATOM 0 HA ASP A 13 -4.549 1.457 0.014 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -6.619 3.624 -0.679 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -5.201 3.306 -1.658 1.00 0.00 H new ATOM 227 N SER A 14 -4.810 4.421 1.390 1.00 0.00 N ATOM 228 CA SER A 14 -3.974 5.548 1.917 1.00 0.00 C ATOM 229 C SER A 14 -3.146 5.110 3.140 1.00 0.00 C ATOM 230 O SER A 14 -2.377 5.887 3.671 1.00 0.00 O ATOM 231 CB SER A 14 -4.899 6.713 2.304 1.00 0.00 C ATOM 232 OG SER A 14 -5.767 6.153 3.259 1.00 0.00 O ATOM 0 H SER A 14 -5.817 4.538 1.500 1.00 0.00 H new ATOM 0 HA SER A 14 -3.277 5.860 1.139 1.00 0.00 H new ATOM 0 HB2 SER A 14 -4.336 7.550 2.718 1.00 0.00 H new ATOM 0 HB3 SER A 14 -5.446 7.093 1.441 1.00 0.00 H new ATOM 0 HG SER A 14 -6.399 6.836 3.567 1.00 0.00 H new ATOM 238 N ASP A 15 -3.309 3.877 3.562 1.00 0.00 N ATOM 239 CA ASP A 15 -2.532 3.394 4.754 1.00 0.00 C ATOM 240 C ASP A 15 -1.038 3.288 4.430 1.00 0.00 C ATOM 241 O ASP A 15 -0.202 3.410 5.303 1.00 0.00 O ATOM 242 CB ASP A 15 -3.030 1.995 5.163 1.00 0.00 C ATOM 243 CG ASP A 15 -2.320 1.544 6.443 1.00 0.00 C ATOM 244 OD1 ASP A 15 -1.152 1.217 6.327 1.00 0.00 O ATOM 245 OD2 ASP A 15 -2.989 1.551 7.465 1.00 0.00 O ATOM 0 H ASP A 15 -3.936 3.192 3.141 1.00 0.00 H new ATOM 0 HA ASP A 15 -2.679 4.111 5.562 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -4.108 2.015 5.322 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -2.840 1.282 4.360 1.00 0.00 H new ATOM 250 N CYS A 16 -0.735 3.059 3.180 1.00 0.00 N ATOM 251 CA CYS A 16 0.690 2.836 2.775 1.00 0.00 C ATOM 252 C CYS A 16 1.475 4.145 2.641 1.00 0.00 C ATOM 253 O CYS A 16 0.920 5.223 2.706 1.00 0.00 O ATOM 254 CB CYS A 16 0.654 2.112 1.428 1.00 0.00 C ATOM 255 SG CYS A 16 -0.410 0.661 1.350 1.00 0.00 S ATOM 0 H CYS A 16 -1.412 3.016 2.418 1.00 0.00 H new ATOM 0 HA CYS A 16 1.199 2.253 3.543 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.330 2.819 0.665 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.669 1.810 1.171 1.00 0.00 H new ATOM 260 N LEU A 17 2.768 4.004 2.455 1.00 0.00 N ATOM 261 CA LEU A 17 3.657 5.193 2.273 1.00 0.00 C ATOM 262 C LEU A 17 3.616 5.599 0.793 1.00 0.00 C ATOM 263 O LEU A 17 3.175 4.837 -0.044 1.00 0.00 O ATOM 264 CB LEU A 17 5.096 4.780 2.671 1.00 0.00 C ATOM 265 CG LEU A 17 5.271 4.779 4.204 1.00 0.00 C ATOM 266 CD1 LEU A 17 4.275 3.802 4.868 1.00 0.00 C ATOM 267 CD2 LEU A 17 6.710 4.349 4.523 1.00 0.00 C ATOM 0 H LEU A 17 3.248 3.105 2.422 1.00 0.00 H new ATOM 0 HA LEU A 17 3.333 6.032 2.889 1.00 0.00 H new ATOM 0 HB2 LEU A 17 5.315 3.788 2.276 1.00 0.00 H new ATOM 0 HB3 LEU A 17 5.812 5.467 2.221 1.00 0.00 H new ATOM 0 HG LEU A 17 5.075 5.778 4.594 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.416 3.817 5.949 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.255 4.105 4.631 1.00 0.00 H new ATOM 0 HD13 LEU A 17 4.450 2.793 4.494 1.00 0.00 H new ATOM 0 HD21 LEU A 17 6.856 4.341 5.603 1.00 0.00 H new ATOM 0 HD22 LEU A 17 6.888 3.350 4.125 1.00 0.00 H new ATOM 0 HD23 LEU A 17 7.409 5.050 4.067 1.00 0.00 H new ATOM 279 N ALA A 18 4.072 6.789 0.500 1.00 0.00 N ATOM 280 CA ALA A 18 4.074 7.253 -0.922 1.00 0.00 C ATOM 281 C ALA A 18 2.679 7.107 -1.548 1.00 0.00 C ATOM 282 O ALA A 18 1.681 7.161 -0.857 1.00 0.00 O ATOM 283 CB ALA A 18 5.092 6.422 -1.712 1.00 0.00 C ATOM 0 H ALA A 18 4.441 7.456 1.177 1.00 0.00 H new ATOM 0 HA ALA A 18 4.347 8.308 -0.953 1.00 0.00 H new ATOM 0 HB1 ALA A 18 5.103 6.751 -2.751 1.00 0.00 H new ATOM 0 HB2 ALA A 18 6.084 6.554 -1.279 1.00 0.00 H new ATOM 0 HB3 ALA A 18 4.814 5.369 -1.668 1.00 0.00 H new ATOM 289 N GLU A 19 2.637 6.927 -2.847 1.00 0.00 N ATOM 290 CA GLU A 19 1.322 6.782 -3.559 1.00 0.00 C ATOM 291 C GLU A 19 0.898 5.296 -3.603 1.00 0.00 C ATOM 292 O GLU A 19 0.141 4.915 -4.474 1.00 0.00 O ATOM 293 CB GLU A 19 1.510 7.311 -5.006 1.00 0.00 C ATOM 294 CG GLU A 19 1.528 8.850 -5.027 1.00 0.00 C ATOM 295 CD GLU A 19 2.634 9.382 -4.113 1.00 0.00 C ATOM 296 OE1 GLU A 19 2.381 9.414 -2.920 1.00 0.00 O ATOM 297 OE2 GLU A 19 3.667 9.732 -4.659 1.00 0.00 O ATOM 0 H GLU A 19 3.459 6.874 -3.449 1.00 0.00 H new ATOM 0 HA GLU A 19 0.548 7.344 -3.037 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.442 6.926 -5.421 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.703 6.944 -5.640 1.00 0.00 H new ATOM 0 HG2 GLU A 19 1.687 9.204 -6.045 1.00 0.00 H new ATOM 0 HG3 GLU A 19 0.562 9.236 -4.702 1.00 0.00 H new ATOM 304 N CYS A 20 1.375 4.470 -2.682 1.00 0.00 N ATOM 305 CA CYS A 20 0.976 3.029 -2.729 1.00 0.00 C ATOM 306 C CYS A 20 -0.498 2.877 -2.362 1.00 0.00 C ATOM 307 O CYS A 20 -1.102 3.716 -1.724 1.00 0.00 O ATOM 308 CB CYS A 20 1.874 2.181 -1.772 1.00 0.00 C ATOM 309 SG CYS A 20 3.399 1.452 -2.427 1.00 0.00 S ATOM 0 H CYS A 20 2.005 4.731 -1.924 1.00 0.00 H new ATOM 0 HA CYS A 20 1.119 2.660 -3.745 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.147 2.814 -0.927 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.262 1.369 -1.378 1.00 0.00 H new ATOM 314 N VAL A 21 -1.017 1.761 -2.800 1.00 0.00 N ATOM 315 CA VAL A 21 -2.435 1.373 -2.529 1.00 0.00 C ATOM 316 C VAL A 21 -2.466 -0.061 -2.016 1.00 0.00 C ATOM 317 O VAL A 21 -1.519 -0.805 -2.187 1.00 0.00 O ATOM 318 CB VAL A 21 -3.241 1.490 -3.828 1.00 0.00 C ATOM 319 CG1 VAL A 21 -3.246 2.950 -4.265 1.00 0.00 C ATOM 320 CG2 VAL A 21 -2.594 0.657 -4.939 1.00 0.00 C ATOM 0 H VAL A 21 -0.499 1.079 -3.354 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.872 2.031 -1.778 1.00 0.00 H new ATOM 0 HB VAL A 21 -4.254 1.128 -3.651 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.816 3.051 -5.189 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.704 3.561 -3.487 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.222 3.283 -4.432 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.180 0.752 -5.853 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.580 1.015 -5.119 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.561 -0.390 -4.637 1.00 0.00 H new ATOM 330 N CYS A 22 -3.564 -0.421 -1.398 1.00 0.00 N ATOM 331 CA CYS A 22 -3.678 -1.801 -0.786 1.00 0.00 C ATOM 332 C CYS A 22 -4.117 -2.824 -1.863 1.00 0.00 C ATOM 333 O CYS A 22 -5.236 -2.783 -2.333 1.00 0.00 O ATOM 334 CB CYS A 22 -4.687 -1.745 0.387 1.00 0.00 C ATOM 335 SG CYS A 22 -4.609 -3.048 1.644 1.00 0.00 S ATOM 0 H CYS A 22 -4.387 0.171 -1.286 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.711 -2.124 -0.401 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.559 -0.787 0.891 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -5.691 -1.750 -0.037 1.00 0.00 H new ATOM 340 N LEU A 23 -3.218 -3.718 -2.232 1.00 0.00 N ATOM 341 CA LEU A 23 -3.521 -4.727 -3.302 1.00 0.00 C ATOM 342 C LEU A 23 -4.403 -5.883 -2.790 1.00 0.00 C ATOM 343 O LEU A 23 -4.772 -5.943 -1.634 1.00 0.00 O ATOM 344 CB LEU A 23 -2.182 -5.312 -3.811 1.00 0.00 C ATOM 345 CG LEU A 23 -1.236 -4.246 -4.419 1.00 0.00 C ATOM 346 CD1 LEU A 23 0.005 -4.979 -4.988 1.00 0.00 C ATOM 347 CD2 LEU A 23 -1.930 -3.442 -5.546 1.00 0.00 C ATOM 0 H LEU A 23 -2.282 -3.789 -1.833 1.00 0.00 H new ATOM 0 HA LEU A 23 -4.070 -4.221 -4.096 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.674 -5.809 -2.985 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -2.389 -6.074 -4.562 1.00 0.00 H new ATOM 0 HG LEU A 23 -0.951 -3.536 -3.642 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.690 -4.251 -5.423 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.510 -5.517 -4.185 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.310 -5.685 -5.756 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -1.235 -2.704 -5.948 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -2.238 -4.121 -6.341 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -2.806 -2.934 -5.144 1.00 0.00 H new ATOM 359 N GLU A 24 -4.714 -6.770 -3.708 1.00 0.00 N ATOM 360 CA GLU A 24 -5.599 -7.946 -3.419 1.00 0.00 C ATOM 361 C GLU A 24 -5.254 -8.701 -2.132 1.00 0.00 C ATOM 362 O GLU A 24 -6.131 -9.074 -1.374 1.00 0.00 O ATOM 363 CB GLU A 24 -5.515 -8.917 -4.634 1.00 0.00 C ATOM 364 CG GLU A 24 -6.679 -9.923 -4.601 1.00 0.00 C ATOM 365 CD GLU A 24 -7.996 -9.213 -4.926 1.00 0.00 C ATOM 366 OE1 GLU A 24 -8.107 -8.776 -6.060 1.00 0.00 O ATOM 367 OE2 GLU A 24 -8.814 -9.148 -4.024 1.00 0.00 O ATOM 0 H GLU A 24 -4.382 -6.726 -4.671 1.00 0.00 H new ATOM 0 HA GLU A 24 -6.607 -7.561 -3.266 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -5.544 -8.349 -5.564 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -4.565 -9.451 -4.616 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -6.500 -10.722 -5.321 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -6.740 -10.388 -3.617 1.00 0.00 H new ATOM 374 N HIS A 25 -4.000 -8.903 -1.908 1.00 0.00 N ATOM 375 CA HIS A 25 -3.549 -9.731 -0.748 1.00 0.00 C ATOM 376 C HIS A 25 -3.731 -8.971 0.570 1.00 0.00 C ATOM 377 O HIS A 25 -3.550 -9.525 1.637 1.00 0.00 O ATOM 378 CB HIS A 25 -2.059 -10.074 -0.954 1.00 0.00 C ATOM 379 CG HIS A 25 -1.843 -10.542 -2.402 1.00 0.00 C ATOM 380 ND1 HIS A 25 -2.235 -11.660 -2.871 1.00 0.00 N ATOM 381 CD2 HIS A 25 -1.222 -9.910 -3.472 1.00 0.00 C ATOM 382 CE1 HIS A 25 -1.915 -11.765 -4.108 1.00 0.00 C ATOM 383 NE2 HIS A 25 -1.277 -10.697 -4.550 1.00 0.00 N ATOM 0 H HIS A 25 -3.246 -8.528 -2.483 1.00 0.00 H new ATOM 0 HA HIS A 25 -4.148 -10.640 -0.694 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -1.440 -9.201 -0.745 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -1.754 -10.855 -0.258 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -0.765 -8.932 -3.438 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -2.141 -12.627 -4.718 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -0.915 -10.517 -5.486 1.00 0.00 H new ATOM 391 N GLY A 26 -4.084 -7.715 0.470 1.00 0.00 N ATOM 392 CA GLY A 26 -4.248 -6.869 1.700 1.00 0.00 C ATOM 393 C GLY A 26 -2.909 -6.228 2.091 1.00 0.00 C ATOM 394 O GLY A 26 -2.768 -5.714 3.182 1.00 0.00 O ATOM 0 H GLY A 26 -4.267 -7.234 -0.411 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -4.991 -6.092 1.519 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -4.620 -7.480 2.522 1.00 0.00 H new ATOM 398 N TYR A 27 -1.947 -6.283 1.186 1.00 0.00 N ATOM 399 CA TYR A 27 -0.602 -5.621 1.405 1.00 0.00 C ATOM 400 C TYR A 27 -0.440 -4.479 0.389 1.00 0.00 C ATOM 401 O TYR A 27 -1.114 -4.437 -0.617 1.00 0.00 O ATOM 402 CB TYR A 27 0.544 -6.635 1.170 1.00 0.00 C ATOM 403 CG TYR A 27 0.549 -7.740 2.249 1.00 0.00 C ATOM 404 CD1 TYR A 27 -0.492 -8.694 2.286 1.00 0.00 C ATOM 405 CD2 TYR A 27 1.598 -7.836 3.208 1.00 0.00 C ATOM 406 CE1 TYR A 27 -0.497 -9.725 3.254 1.00 0.00 C ATOM 407 CE2 TYR A 27 1.594 -8.868 4.177 1.00 0.00 C ATOM 408 CZ TYR A 27 0.545 -9.818 4.205 1.00 0.00 C ATOM 409 OH TYR A 27 0.540 -10.826 5.147 1.00 0.00 O ATOM 0 H TYR A 27 -2.036 -6.765 0.292 1.00 0.00 H new ATOM 0 HA TYR A 27 -0.557 -5.248 2.428 1.00 0.00 H new ATOM 0 HB2 TYR A 27 0.435 -7.087 0.184 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.501 -6.113 1.177 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -1.295 -8.635 1.566 1.00 0.00 H new ATOM 0 HD2 TYR A 27 2.403 -7.116 3.196 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -1.301 -10.445 3.267 1.00 0.00 H new ATOM 0 HE2 TYR A 27 2.395 -8.931 4.898 1.00 0.00 H new ATOM 0 HH TYR A 27 1.330 -10.742 5.721 1.00 0.00 H new ATOM 419 N CYS A 28 0.458 -3.583 0.690 1.00 0.00 N ATOM 420 CA CYS A 28 0.741 -2.432 -0.223 1.00 0.00 C ATOM 421 C CYS A 28 1.563 -2.857 -1.442 1.00 0.00 C ATOM 422 O CYS A 28 2.308 -3.812 -1.381 1.00 0.00 O ATOM 423 CB CYS A 28 1.565 -1.424 0.583 1.00 0.00 C ATOM 424 SG CYS A 28 0.795 -0.778 2.073 1.00 0.00 S ATOM 0 H CYS A 28 1.018 -3.597 1.542 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.201 -2.019 -0.584 1.00 0.00 H new ATOM 0 HB2 CYS A 28 2.507 -1.897 0.862 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.810 -0.584 -0.067 1.00 0.00 H new ATOM 429 N GLY A 29 1.410 -2.142 -2.537 1.00 0.00 N ATOM 430 CA GLY A 29 2.281 -2.449 -3.718 1.00 0.00 C ATOM 431 C GLY A 29 3.739 -2.084 -3.421 1.00 0.00 C ATOM 432 O GLY A 29 4.116 -2.253 -2.273 1.00 0.00 O ATOM 433 OXT GLY A 29 4.391 -1.659 -4.359 1.00 0.00 O ATOM 0 H GLY A 29 0.741 -1.382 -2.662 1.00 0.00 H new ATOM 0 HA2 GLY A 29 2.208 -3.508 -3.965 1.00 0.00 H new ATOM 0 HA3 GLY A 29 1.931 -1.894 -4.589 1.00 0.00 H new