USER MOD reduce.3.24.130724 H: found=0, std=0, add=217, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 216 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 1 ARG N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= -0.911 USER MOD Single : A 25 HIS : no HE2:sc= -4.71! C(o=-4.7!,f=-10!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -8.685 4.375 5.854 1.00 0.00 N ATOM 2 CA ARG A 1 -7.844 3.624 4.887 1.00 0.00 C ATOM 3 C ARG A 1 -8.561 2.373 4.387 1.00 0.00 C ATOM 4 O ARG A 1 -8.415 1.292 4.957 1.00 0.00 O ATOM 5 CB ARG A 1 -6.532 3.241 5.578 1.00 0.00 C ATOM 6 CG ARG A 1 -5.370 4.154 5.223 1.00 0.00 C ATOM 7 CD ARG A 1 -4.036 3.434 5.350 1.00 0.00 C ATOM 8 NE ARG A 1 -3.046 4.239 6.061 1.00 0.00 N ATOM 9 CZ ARG A 1 -3.073 4.460 7.374 1.00 0.00 C ATOM 10 NH1 ARG A 1 -4.037 3.937 8.121 1.00 0.00 N ATOM 11 NH2 ARG A 1 -2.133 5.205 7.940 1.00 0.00 N ATOM 0 H1 ARG A 1 -8.172 5.220 6.177 1.00 0.00 H new ATOM 0 H2 ARG A 1 -9.571 4.663 5.393 1.00 0.00 H new ATOM 0 H3 ARG A 1 -8.901 3.768 6.671 1.00 0.00 H new ATOM 0 HA ARG A 1 -7.644 4.255 4.021 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -6.681 3.259 6.658 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -6.274 2.217 5.308 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -5.492 4.520 4.203 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -5.378 5.026 5.877 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -4.182 2.491 5.876 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -3.659 3.190 4.357 1.00 0.00 H new ATOM 0 HE ARG A 1 -2.289 4.657 5.520 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -4.762 3.363 7.690 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -4.053 4.109 9.126 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -1.390 5.608 7.370 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -2.153 5.375 8.946 1.00 0.00 H new ATOM 27 N VAL A 2 -9.337 2.529 3.320 1.00 0.00 N ATOM 28 CA VAL A 2 -10.076 1.414 2.743 1.00 0.00 C ATOM 29 C VAL A 2 -9.341 0.832 1.539 1.00 0.00 C ATOM 30 O VAL A 2 -9.235 1.474 0.494 1.00 0.00 O ATOM 31 CB VAL A 2 -11.496 1.842 2.315 1.00 0.00 C ATOM 32 CG1 VAL A 2 -11.434 2.918 1.240 1.00 0.00 C ATOM 33 CG2 VAL A 2 -12.296 0.640 1.833 1.00 0.00 C ATOM 0 H VAL A 2 -9.470 3.418 2.837 1.00 0.00 H new ATOM 0 HA VAL A 2 -10.156 0.651 3.517 1.00 0.00 H new ATOM 0 HB VAL A 2 -12.003 2.262 3.184 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -12.446 3.205 0.953 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -10.906 3.789 1.627 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -10.906 2.532 0.368 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -13.294 0.963 1.536 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -11.792 0.186 0.980 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -12.376 -0.091 2.638 1.00 0.00 H new ATOM 43 N CYS A 3 -8.834 -0.387 1.693 1.00 0.00 N ATOM 44 CA CYS A 3 -8.109 -1.054 0.618 1.00 0.00 C ATOM 45 C CYS A 3 -7.966 -2.550 0.902 1.00 0.00 C ATOM 46 O CYS A 3 -7.546 -2.943 1.991 1.00 0.00 O ATOM 47 CB CYS A 3 -6.728 -0.418 0.434 1.00 0.00 C ATOM 48 SG CYS A 3 -5.536 -0.810 1.758 1.00 0.00 S ATOM 0 H CYS A 3 -8.912 -0.933 2.551 1.00 0.00 H new ATOM 0 HA CYS A 3 -8.680 -0.933 -0.303 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.314 -0.746 -0.520 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -6.845 0.664 0.375 1.00 0.00 H new ATOM 53 N PRO A 4 -8.310 -3.410 -0.075 1.00 0.00 N ATOM 54 CA PRO A 4 -8.212 -4.865 0.082 1.00 0.00 C ATOM 55 C PRO A 4 -6.894 -5.297 0.717 1.00 0.00 C ATOM 56 O PRO A 4 -5.842 -4.723 0.437 1.00 0.00 O ATOM 57 CB PRO A 4 -8.302 -5.372 -1.354 1.00 0.00 C ATOM 58 CG PRO A 4 -9.141 -4.360 -2.054 1.00 0.00 C ATOM 59 CD PRO A 4 -8.818 -3.035 -1.411 1.00 0.00 C ATOM 0 HA PRO A 4 -8.984 -5.259 0.743 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -7.315 -5.453 -1.809 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -8.755 -6.362 -1.398 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -8.919 -4.340 -3.121 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -10.201 -4.595 -1.953 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -8.072 -2.483 -1.983 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -9.700 -2.398 -1.340 1.00 0.00 H new ATOM 67 N ARG A 5 -6.958 -6.313 1.570 1.00 0.00 N ATOM 68 CA ARG A 5 -5.767 -6.820 2.239 1.00 0.00 C ATOM 69 C ARG A 5 -4.883 -7.581 1.258 1.00 0.00 C ATOM 70 O ARG A 5 -4.897 -8.811 1.218 1.00 0.00 O ATOM 71 CB ARG A 5 -6.158 -7.730 3.404 1.00 0.00 C ATOM 72 CG ARG A 5 -6.731 -6.982 4.596 1.00 0.00 C ATOM 73 CD ARG A 5 -7.756 -7.822 5.341 1.00 0.00 C ATOM 74 NE ARG A 5 -9.050 -7.832 4.663 1.00 0.00 N ATOM 75 CZ ARG A 5 -9.930 -6.836 4.732 1.00 0.00 C ATOM 76 NH1 ARG A 5 -9.660 -5.751 5.448 1.00 0.00 N ATOM 77 NH2 ARG A 5 -11.082 -6.924 4.083 1.00 0.00 N ATOM 0 H ARG A 5 -7.820 -6.801 1.814 1.00 0.00 H new ATOM 0 HA ARG A 5 -5.206 -5.970 2.627 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -6.891 -8.457 3.056 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -5.281 -8.291 3.726 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -5.924 -6.704 5.274 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -7.195 -6.056 4.257 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -7.388 -8.844 5.436 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -7.879 -7.433 6.352 1.00 0.00 H new ATOM 0 HE ARG A 5 -9.293 -8.650 4.104 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -8.774 -5.678 5.949 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -10.338 -4.991 5.497 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -11.294 -7.755 3.531 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -11.757 -6.161 4.136 1.00 0.00 H new ATOM 91 N ILE A 6 -4.116 -6.839 0.467 1.00 0.00 N ATOM 92 CA ILE A 6 -3.226 -7.441 -0.515 1.00 0.00 C ATOM 93 C ILE A 6 -1.830 -6.833 -0.437 1.00 0.00 C ATOM 94 O ILE A 6 -1.662 -5.621 -0.574 1.00 0.00 O ATOM 95 CB ILE A 6 -3.770 -7.268 -1.946 1.00 0.00 C ATOM 96 CG1 ILE A 6 -5.238 -7.694 -2.011 1.00 0.00 C ATOM 97 CG2 ILE A 6 -2.934 -8.069 -2.932 1.00 0.00 C ATOM 98 CD1 ILE A 6 -5.968 -7.167 -3.227 1.00 0.00 C ATOM 0 H ILE A 6 -4.094 -5.819 0.488 1.00 0.00 H new ATOM 0 HA ILE A 6 -3.170 -8.504 -0.282 1.00 0.00 H new ATOM 0 HB ILE A 6 -3.705 -6.215 -2.219 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -5.292 -8.783 -2.008 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -5.748 -7.347 -1.112 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -3.331 -7.936 -3.938 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -1.902 -7.721 -2.901 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -2.969 -9.125 -2.665 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -7.003 -7.509 -3.207 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -5.945 -6.077 -3.221 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -5.482 -7.535 -4.131 1.00 0.00 H new ATOM 110 N LEU A 7 -0.833 -7.683 -0.215 1.00 0.00 N ATOM 111 CA LEU A 7 0.550 -7.232 -0.118 1.00 0.00 C ATOM 112 C LEU A 7 0.979 -6.509 -1.391 1.00 0.00 C ATOM 113 O LEU A 7 0.631 -6.923 -2.497 1.00 0.00 O ATOM 114 CB LEU A 7 1.477 -8.421 0.141 1.00 0.00 C ATOM 115 CG LEU A 7 1.189 -9.198 1.426 1.00 0.00 C ATOM 116 CD1 LEU A 7 1.927 -10.529 1.421 1.00 0.00 C ATOM 117 CD2 LEU A 7 1.576 -8.374 2.646 1.00 0.00 C ATOM 0 H LEU A 7 -0.957 -8.689 -0.099 1.00 0.00 H new ATOM 0 HA LEU A 7 0.620 -6.534 0.716 1.00 0.00 H new ATOM 0 HB2 LEU A 7 1.408 -9.107 -0.703 1.00 0.00 H new ATOM 0 HB3 LEU A 7 2.505 -8.060 0.175 1.00 0.00 H new ATOM 0 HG LEU A 7 0.119 -9.400 1.475 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.710 -11.069 2.343 1.00 0.00 H new ATOM 0 HD12 LEU A 7 1.600 -11.123 0.568 1.00 0.00 H new ATOM 0 HD13 LEU A 7 3.000 -10.350 1.349 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.364 -8.943 3.551 1.00 0.00 H new ATOM 0 HD22 LEU A 7 2.640 -8.141 2.605 1.00 0.00 H new ATOM 0 HD23 LEU A 7 1.002 -7.448 2.657 1.00 0.00 H new ATOM 129 N LEU A 8 1.736 -5.429 -1.228 1.00 0.00 N ATOM 130 CA LEU A 8 2.210 -4.655 -2.369 1.00 0.00 C ATOM 131 C LEU A 8 3.346 -3.726 -1.958 1.00 0.00 C ATOM 132 O LEU A 8 3.167 -2.853 -1.111 1.00 0.00 O ATOM 133 CB LEU A 8 1.064 -3.842 -2.973 1.00 0.00 C ATOM 134 CG LEU A 8 1.132 -3.658 -4.493 1.00 0.00 C ATOM 135 CD1 LEU A 8 0.014 -4.429 -5.177 1.00 0.00 C ATOM 136 CD2 LEU A 8 1.064 -2.183 -4.858 1.00 0.00 C ATOM 0 H LEU A 8 2.033 -5.071 -0.320 1.00 0.00 H new ATOM 0 HA LEU A 8 2.585 -5.351 -3.119 1.00 0.00 H new ATOM 0 HB2 LEU A 8 0.122 -4.329 -2.723 1.00 0.00 H new ATOM 0 HB3 LEU A 8 1.049 -2.859 -2.503 1.00 0.00 H new ATOM 0 HG LEU A 8 2.085 -4.054 -4.842 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.080 -4.285 -6.255 1.00 0.00 H new ATOM 0 HD12 LEU A 8 0.109 -5.490 -4.946 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -0.950 -4.065 -4.821 1.00 0.00 H new ATOM 0 HD21 LEU A 8 1.114 -2.074 -5.941 1.00 0.00 H new ATOM 0 HD22 LEU A 8 0.128 -1.761 -4.493 1.00 0.00 H new ATOM 0 HD23 LEU A 8 1.902 -1.656 -4.401 1.00 0.00 H new ATOM 148 N GLU A 9 4.515 -3.926 -2.562 1.00 0.00 N ATOM 149 CA GLU A 9 5.685 -3.110 -2.257 1.00 0.00 C ATOM 150 C GLU A 9 5.890 -2.026 -3.308 1.00 0.00 C ATOM 151 O GLU A 9 5.853 -2.295 -4.509 1.00 0.00 O ATOM 152 CB GLU A 9 6.935 -3.991 -2.169 1.00 0.00 C ATOM 153 CG GLU A 9 7.170 -4.838 -3.408 1.00 0.00 C ATOM 154 CD GLU A 9 6.586 -6.231 -3.281 1.00 0.00 C ATOM 155 OE1 GLU A 9 6.819 -6.879 -2.238 1.00 0.00 O ATOM 156 OE2 GLU A 9 5.896 -6.674 -4.223 1.00 0.00 O ATOM 0 H GLU A 9 4.676 -4.647 -3.266 1.00 0.00 H new ATOM 0 HA GLU A 9 5.515 -2.626 -1.295 1.00 0.00 H new ATOM 0 HB2 GLU A 9 7.806 -3.357 -2.002 1.00 0.00 H new ATOM 0 HB3 GLU A 9 6.847 -4.646 -1.302 1.00 0.00 H new ATOM 0 HG2 GLU A 9 6.730 -4.341 -4.272 1.00 0.00 H new ATOM 0 HG3 GLU A 9 8.241 -4.913 -3.595 1.00 0.00 H new ATOM 163 N CYS A 10 6.097 -0.796 -2.847 1.00 0.00 N ATOM 164 CA CYS A 10 6.300 0.333 -3.749 1.00 0.00 C ATOM 165 C CYS A 10 7.094 1.441 -3.063 1.00 0.00 C ATOM 166 O CYS A 10 7.198 1.479 -1.837 1.00 0.00 O ATOM 167 CB CYS A 10 4.950 0.880 -4.233 1.00 0.00 C ATOM 168 SG CYS A 10 3.496 0.046 -3.515 1.00 0.00 S ATOM 0 H CYS A 10 6.129 -0.556 -1.856 1.00 0.00 H new ATOM 0 HA CYS A 10 6.870 -0.020 -4.609 1.00 0.00 H new ATOM 0 HB2 CYS A 10 4.897 1.943 -3.997 1.00 0.00 H new ATOM 0 HB3 CYS A 10 4.905 0.792 -5.318 1.00 0.00 H new ATOM 173 N LYS A 11 7.651 2.344 -3.865 1.00 0.00 N ATOM 174 CA LYS A 11 8.432 3.457 -3.338 1.00 0.00 C ATOM 175 C LYS A 11 7.521 4.616 -2.946 1.00 0.00 C ATOM 176 O LYS A 11 7.437 4.984 -1.774 1.00 0.00 O ATOM 177 CB LYS A 11 9.461 3.920 -4.373 1.00 0.00 C ATOM 178 CG LYS A 11 10.900 3.657 -3.959 1.00 0.00 C ATOM 179 CD LYS A 11 11.809 4.819 -4.329 1.00 0.00 C ATOM 180 CE LYS A 11 13.166 4.335 -4.813 1.00 0.00 C ATOM 181 NZ LYS A 11 14.041 5.464 -5.234 1.00 0.00 N ATOM 0 H LYS A 11 7.576 2.326 -4.882 1.00 0.00 H new ATOM 0 HA LYS A 11 8.958 3.116 -2.447 1.00 0.00 H new ATOM 0 HB2 LYS A 11 9.266 3.415 -5.319 1.00 0.00 H new ATOM 0 HB3 LYS A 11 9.332 4.988 -4.549 1.00 0.00 H new ATOM 0 HG2 LYS A 11 10.945 3.487 -2.883 1.00 0.00 H new ATOM 0 HG3 LYS A 11 11.257 2.747 -4.440 1.00 0.00 H new ATOM 0 HD2 LYS A 11 11.337 5.418 -5.108 1.00 0.00 H new ATOM 0 HD3 LYS A 11 11.941 5.468 -3.464 1.00 0.00 H new ATOM 0 HE2 LYS A 11 13.656 3.773 -4.018 1.00 0.00 H new ATOM 0 HE3 LYS A 11 13.030 3.650 -5.650 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 14.957 5.092 -5.557 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 13.586 5.985 -6.010 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 14.192 6.105 -4.429 1.00 0.00 H new ATOM 195 N LYS A 12 6.833 5.181 -3.933 1.00 0.00 N ATOM 196 CA LYS A 12 5.921 6.293 -3.692 1.00 0.00 C ATOM 197 C LYS A 12 4.568 5.781 -3.206 1.00 0.00 C ATOM 198 O LYS A 12 4.000 4.860 -3.792 1.00 0.00 O ATOM 199 CB LYS A 12 5.742 7.119 -4.967 1.00 0.00 C ATOM 200 CG LYS A 12 4.886 8.361 -4.774 1.00 0.00 C ATOM 201 CD LYS A 12 5.372 9.512 -5.638 1.00 0.00 C ATOM 202 CE LYS A 12 4.407 10.687 -5.599 1.00 0.00 C ATOM 203 NZ LYS A 12 4.926 11.858 -6.357 1.00 0.00 N ATOM 0 H LYS A 12 6.890 4.887 -4.908 1.00 0.00 H new ATOM 0 HA LYS A 12 6.351 6.928 -2.918 1.00 0.00 H new ATOM 0 HB2 LYS A 12 6.723 7.418 -5.337 1.00 0.00 H new ATOM 0 HB3 LYS A 12 5.289 6.492 -5.735 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.849 8.132 -5.021 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.906 8.658 -3.726 1.00 0.00 H new ATOM 0 HD2 LYS A 12 6.355 9.836 -5.295 1.00 0.00 H new ATOM 0 HD3 LYS A 12 5.490 9.171 -6.667 1.00 0.00 H new ATOM 0 HE2 LYS A 12 3.447 10.382 -6.015 1.00 0.00 H new ATOM 0 HE3 LYS A 12 4.228 10.976 -4.563 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 4.239 12.637 -6.306 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 5.830 12.166 -5.944 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 5.073 11.591 -7.351 1.00 0.00 H new ATOM 217 N ASP A 13 4.064 6.375 -2.130 1.00 0.00 N ATOM 218 CA ASP A 13 2.782 5.967 -1.566 1.00 0.00 C ATOM 219 C ASP A 13 1.676 6.014 -2.610 1.00 0.00 C ATOM 220 O ASP A 13 0.768 5.182 -2.601 1.00 0.00 O ATOM 221 CB ASP A 13 2.412 6.841 -0.366 1.00 0.00 C ATOM 222 CG ASP A 13 3.527 6.924 0.659 1.00 0.00 C ATOM 223 OD1 ASP A 13 4.615 6.366 0.401 1.00 0.00 O ATOM 224 OD2 ASP A 13 3.313 7.548 1.720 1.00 0.00 O ATOM 0 H ASP A 13 4.522 7.138 -1.632 1.00 0.00 H new ATOM 0 HA ASP A 13 2.887 4.936 -1.229 1.00 0.00 H new ATOM 0 HB2 ASP A 13 2.167 7.845 -0.714 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.516 6.441 0.108 1.00 0.00 H new ATOM 229 N SER A 14 1.763 6.984 -3.511 1.00 0.00 N ATOM 230 CA SER A 14 0.775 7.138 -4.571 1.00 0.00 C ATOM 231 C SER A 14 0.622 5.843 -5.363 1.00 0.00 C ATOM 232 O SER A 14 -0.465 5.519 -5.840 1.00 0.00 O ATOM 233 CB SER A 14 1.174 8.278 -5.509 1.00 0.00 C ATOM 234 OG SER A 14 2.145 7.851 -6.449 1.00 0.00 O ATOM 0 H SER A 14 2.510 7.678 -3.529 1.00 0.00 H new ATOM 0 HA SER A 14 -0.183 7.377 -4.108 1.00 0.00 H new ATOM 0 HB2 SER A 14 0.293 8.646 -6.034 1.00 0.00 H new ATOM 0 HB3 SER A 14 1.569 9.111 -4.927 1.00 0.00 H new ATOM 0 HG SER A 14 2.381 8.598 -7.038 1.00 0.00 H new ATOM 239 N ASP A 15 1.725 5.113 -5.507 1.00 0.00 N ATOM 240 CA ASP A 15 1.726 3.857 -6.250 1.00 0.00 C ATOM 241 C ASP A 15 0.615 2.922 -5.778 1.00 0.00 C ATOM 242 O ASP A 15 0.051 2.170 -6.572 1.00 0.00 O ATOM 243 CB ASP A 15 3.082 3.162 -6.115 1.00 0.00 C ATOM 244 CG ASP A 15 3.547 2.545 -7.418 1.00 0.00 C ATOM 245 OD1 ASP A 15 3.769 3.301 -8.387 1.00 0.00 O ATOM 246 OD2 ASP A 15 3.689 1.305 -7.471 1.00 0.00 O ATOM 0 H ASP A 15 2.632 5.371 -5.118 1.00 0.00 H new ATOM 0 HA ASP A 15 1.543 4.095 -7.298 1.00 0.00 H new ATOM 0 HB2 ASP A 15 3.824 3.883 -5.772 1.00 0.00 H new ATOM 0 HB3 ASP A 15 3.015 2.386 -5.352 1.00 0.00 H new ATOM 251 N CYS A 16 0.316 2.960 -4.483 1.00 0.00 N ATOM 252 CA CYS A 16 -0.717 2.097 -3.914 1.00 0.00 C ATOM 253 C CYS A 16 -2.001 2.167 -4.730 1.00 0.00 C ATOM 254 O CYS A 16 -2.122 2.966 -5.658 1.00 0.00 O ATOM 255 CB CYS A 16 -0.996 2.467 -2.453 1.00 0.00 C ATOM 256 SG CYS A 16 -1.517 1.064 -1.405 1.00 0.00 S ATOM 0 H CYS A 16 0.771 3.576 -3.809 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.346 1.073 -3.947 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.097 2.910 -2.025 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.772 3.232 -2.427 1.00 0.00 H new ATOM 261 N LEU A 17 -2.952 1.316 -4.378 1.00 0.00 N ATOM 262 CA LEU A 17 -4.231 1.261 -5.076 1.00 0.00 C ATOM 263 C LEU A 17 -5.377 1.635 -4.145 1.00 0.00 C ATOM 264 O LEU A 17 -5.184 1.795 -2.940 1.00 0.00 O ATOM 265 CB LEU A 17 -4.463 -0.138 -5.649 1.00 0.00 C ATOM 266 CG LEU A 17 -4.404 -1.274 -4.625 1.00 0.00 C ATOM 267 CD1 LEU A 17 -5.566 -2.237 -4.824 1.00 0.00 C ATOM 268 CD2 LEU A 17 -3.077 -2.013 -4.723 1.00 0.00 C ATOM 0 H LEU A 17 -2.863 0.651 -3.610 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.200 1.982 -5.893 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -5.438 -0.158 -6.136 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -3.717 -0.326 -6.421 1.00 0.00 H new ATOM 0 HG LEU A 17 -4.485 -0.840 -3.628 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -5.506 -3.037 -4.086 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -6.507 -1.701 -4.702 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -5.518 -2.663 -5.826 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -3.053 -2.817 -3.988 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -2.967 -2.433 -5.723 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -2.259 -1.319 -4.529 1.00 0.00 H new ATOM 280 N ALA A 18 -6.572 1.774 -4.712 1.00 0.00 N ATOM 281 CA ALA A 18 -7.749 2.130 -3.932 1.00 0.00 C ATOM 282 C ALA A 18 -7.482 3.385 -3.092 1.00 0.00 C ATOM 283 O ALA A 18 -7.092 4.420 -3.631 1.00 0.00 O ATOM 284 CB ALA A 18 -8.173 0.952 -3.063 1.00 0.00 C ATOM 0 H ALA A 18 -6.749 1.645 -5.708 1.00 0.00 H new ATOM 0 HA ALA A 18 -8.570 2.362 -4.611 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -9.054 1.226 -2.483 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -8.408 0.098 -3.698 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.360 0.688 -2.386 1.00 0.00 H new ATOM 290 N GLU A 19 -7.687 3.296 -1.779 1.00 0.00 N ATOM 291 CA GLU A 19 -7.458 4.433 -0.898 1.00 0.00 C ATOM 292 C GLU A 19 -6.469 4.072 0.207 1.00 0.00 C ATOM 293 O GLU A 19 -6.774 4.206 1.393 1.00 0.00 O ATOM 294 CB GLU A 19 -8.781 4.905 -0.289 1.00 0.00 C ATOM 295 CG GLU A 19 -8.891 6.416 -0.170 1.00 0.00 C ATOM 296 CD GLU A 19 -9.583 6.850 1.108 1.00 0.00 C ATOM 297 OE1 GLU A 19 -9.425 6.156 2.134 1.00 0.00 O ATOM 298 OE2 GLU A 19 -10.282 7.885 1.081 1.00 0.00 O ATOM 0 H GLU A 19 -8.010 2.452 -1.306 1.00 0.00 H new ATOM 0 HA GLU A 19 -7.031 5.243 -1.489 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -9.605 4.536 -0.900 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -8.895 4.462 0.700 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -7.893 6.853 -0.205 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -9.440 6.806 -1.027 1.00 0.00 H new ATOM 305 N CYS A 20 -5.281 3.618 -0.185 1.00 0.00 N ATOM 306 CA CYS A 20 -4.255 3.248 0.778 1.00 0.00 C ATOM 307 C CYS A 20 -2.922 3.868 0.386 1.00 0.00 C ATOM 308 O CYS A 20 -2.860 4.699 -0.521 1.00 0.00 O ATOM 309 CB CYS A 20 -4.127 1.726 0.866 1.00 0.00 C ATOM 310 SG CYS A 20 -4.871 1.009 2.366 1.00 0.00 S ATOM 0 H CYS A 20 -5.008 3.499 -1.161 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.545 3.627 1.758 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -4.598 1.280 -0.010 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.071 1.457 0.832 1.00 0.00 H new ATOM 315 N VAL A 21 -1.859 3.469 1.067 1.00 0.00 N ATOM 316 CA VAL A 21 -0.540 4.002 0.774 1.00 0.00 C ATOM 317 C VAL A 21 0.497 2.894 0.633 1.00 0.00 C ATOM 318 O VAL A 21 0.304 1.776 1.107 1.00 0.00 O ATOM 319 CB VAL A 21 -0.080 4.999 1.858 1.00 0.00 C ATOM 320 CG1 VAL A 21 -1.090 6.126 2.007 1.00 0.00 C ATOM 321 CG2 VAL A 21 0.137 4.290 3.187 1.00 0.00 C ATOM 0 H VAL A 21 -1.884 2.783 1.821 1.00 0.00 H new ATOM 0 HA VAL A 21 -0.623 4.527 -0.178 1.00 0.00 H new ATOM 0 HB VAL A 21 0.872 5.430 1.546 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -0.750 6.820 2.776 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -1.188 6.654 1.059 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.057 5.712 2.294 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.461 5.012 3.936 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.796 3.827 3.509 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.902 3.522 3.069 1.00 0.00 H new ATOM 331 N CYS A 22 1.597 3.233 -0.019 1.00 0.00 N ATOM 332 CA CYS A 22 2.697 2.297 -0.239 1.00 0.00 C ATOM 333 C CYS A 22 3.803 2.538 0.784 1.00 0.00 C ATOM 334 O CYS A 22 4.180 3.681 1.045 1.00 0.00 O ATOM 335 CB CYS A 22 3.252 2.450 -1.662 1.00 0.00 C ATOM 336 SG CYS A 22 2.293 1.571 -2.935 1.00 0.00 S ATOM 0 H CYS A 22 1.756 4.161 -0.411 1.00 0.00 H new ATOM 0 HA CYS A 22 2.320 1.281 -0.119 1.00 0.00 H new ATOM 0 HB2 CYS A 22 3.285 3.510 -1.915 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.279 2.086 -1.681 1.00 0.00 H new ATOM 341 N LEU A 23 4.306 1.459 1.373 1.00 0.00 N ATOM 342 CA LEU A 23 5.354 1.560 2.382 1.00 0.00 C ATOM 343 C LEU A 23 6.727 1.265 1.789 1.00 0.00 C ATOM 344 O LEU A 23 6.866 0.427 0.897 1.00 0.00 O ATOM 345 CB LEU A 23 5.063 0.598 3.536 1.00 0.00 C ATOM 346 CG LEU A 23 3.617 0.611 4.038 1.00 0.00 C ATOM 347 CD1 LEU A 23 3.229 -0.751 4.596 1.00 0.00 C ATOM 348 CD2 LEU A 23 3.430 1.694 5.090 1.00 0.00 C ATOM 0 H LEU A 23 4.006 0.506 1.170 1.00 0.00 H new ATOM 0 HA LEU A 23 5.363 2.583 2.757 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.312 -0.414 3.217 1.00 0.00 H new ATOM 0 HB3 LEU A 23 5.723 0.842 4.368 1.00 0.00 H new ATOM 0 HG LEU A 23 2.962 0.832 3.195 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.198 -0.720 4.947 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.324 -1.505 3.814 1.00 0.00 H new ATOM 0 HD13 LEU A 23 3.888 -1.005 5.427 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.397 1.690 5.437 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.096 1.503 5.932 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.664 2.666 4.657 1.00 0.00 H new ATOM 360 N GLU A 24 7.739 1.970 2.293 1.00 0.00 N ATOM 361 CA GLU A 24 9.109 1.803 1.820 1.00 0.00 C ATOM 362 C GLU A 24 9.568 0.352 1.926 1.00 0.00 C ATOM 363 O GLU A 24 10.122 -0.202 0.978 1.00 0.00 O ATOM 364 CB GLU A 24 10.056 2.707 2.615 1.00 0.00 C ATOM 365 CG GLU A 24 9.980 2.496 4.118 1.00 0.00 C ATOM 366 CD GLU A 24 10.787 3.520 4.891 1.00 0.00 C ATOM 367 OE1 GLU A 24 11.701 4.129 4.296 1.00 0.00 O ATOM 368 OE2 GLU A 24 10.506 3.713 6.093 1.00 0.00 O ATOM 0 H GLU A 24 7.633 2.665 3.032 1.00 0.00 H new ATOM 0 HA GLU A 24 9.132 2.087 0.768 1.00 0.00 H new ATOM 0 HB2 GLU A 24 11.079 2.529 2.283 1.00 0.00 H new ATOM 0 HB3 GLU A 24 9.825 3.748 2.391 1.00 0.00 H new ATOM 0 HG2 GLU A 24 8.939 2.544 4.436 1.00 0.00 H new ATOM 0 HG3 GLU A 24 10.341 1.496 4.360 1.00 0.00 H new ATOM 375 N HIS A 25 9.338 -0.263 3.085 1.00 0.00 N ATOM 376 CA HIS A 25 9.738 -1.653 3.297 1.00 0.00 C ATOM 377 C HIS A 25 9.182 -2.544 2.192 1.00 0.00 C ATOM 378 O HIS A 25 9.755 -3.585 1.871 1.00 0.00 O ATOM 379 CB HIS A 25 9.286 -2.174 4.670 1.00 0.00 C ATOM 380 CG HIS A 25 8.087 -1.478 5.240 1.00 0.00 C ATOM 381 ND1 HIS A 25 8.173 -0.311 5.968 1.00 0.00 N ATOM 382 CD2 HIS A 25 6.772 -1.800 5.202 1.00 0.00 C ATOM 383 CE1 HIS A 25 6.963 0.054 6.355 1.00 0.00 C ATOM 384 NE2 HIS A 25 6.095 -0.831 5.902 1.00 0.00 N ATOM 0 H HIS A 25 8.881 0.174 3.885 1.00 0.00 H new ATOM 0 HA HIS A 25 10.827 -1.685 3.269 1.00 0.00 H new ATOM 0 HB2 HIS A 25 9.065 -3.238 4.585 1.00 0.00 H new ATOM 0 HB3 HIS A 25 10.114 -2.075 5.372 1.00 0.00 H new ATOM 0 HD1 HIS A 25 9.036 0.192 6.176 1.00 0.00 H new ATOM 0 HD2 HIS A 25 6.337 -2.659 4.713 1.00 0.00 H new ATOM 0 HE1 HIS A 25 6.725 0.928 6.942 1.00 0.00 H new ATOM 393 N GLY A 26 8.072 -2.117 1.604 1.00 0.00 N ATOM 394 CA GLY A 26 7.468 -2.875 0.529 1.00 0.00 C ATOM 395 C GLY A 26 6.129 -3.477 0.905 1.00 0.00 C ATOM 396 O GLY A 26 5.989 -4.698 0.968 1.00 0.00 O ATOM 0 H GLY A 26 7.580 -1.259 1.853 1.00 0.00 H new ATOM 0 HA2 GLY A 26 7.337 -2.226 -0.337 1.00 0.00 H new ATOM 0 HA3 GLY A 26 8.147 -3.673 0.229 1.00 0.00 H new ATOM 400 N TYR A 27 5.138 -2.621 1.144 1.00 0.00 N ATOM 401 CA TYR A 27 3.800 -3.079 1.505 1.00 0.00 C ATOM 402 C TYR A 27 2.786 -1.942 1.403 1.00 0.00 C ATOM 403 O TYR A 27 3.105 -0.787 1.682 1.00 0.00 O ATOM 404 CB TYR A 27 3.792 -3.652 2.923 1.00 0.00 C ATOM 405 CG TYR A 27 4.298 -5.075 3.010 1.00 0.00 C ATOM 406 CD1 TYR A 27 3.887 -6.036 2.097 1.00 0.00 C ATOM 407 CD2 TYR A 27 5.189 -5.454 4.007 1.00 0.00 C ATOM 408 CE1 TYR A 27 4.350 -7.337 2.173 1.00 0.00 C ATOM 409 CE2 TYR A 27 5.655 -6.751 4.090 1.00 0.00 C ATOM 410 CZ TYR A 27 5.234 -7.690 3.171 1.00 0.00 C ATOM 411 OH TYR A 27 5.696 -8.982 3.250 1.00 0.00 O ATOM 0 H TYR A 27 5.237 -1.607 1.094 1.00 0.00 H new ATOM 0 HA TYR A 27 3.516 -3.863 0.802 1.00 0.00 H new ATOM 0 HB2 TYR A 27 4.405 -3.019 3.564 1.00 0.00 H new ATOM 0 HB3 TYR A 27 2.776 -3.613 3.315 1.00 0.00 H new ATOM 0 HD1 TYR A 27 3.194 -5.763 1.314 1.00 0.00 H new ATOM 0 HD2 TYR A 27 5.522 -4.722 4.728 1.00 0.00 H new ATOM 0 HE1 TYR A 27 4.021 -8.073 1.454 1.00 0.00 H new ATOM 0 HE2 TYR A 27 6.347 -7.029 4.871 1.00 0.00 H new ATOM 0 HH TYR A 27 6.311 -9.064 4.008 1.00 0.00 H new ATOM 421 N CYS A 28 1.564 -2.280 1.005 1.00 0.00 N ATOM 422 CA CYS A 28 0.499 -1.288 0.869 1.00 0.00 C ATOM 423 C CYS A 28 -0.410 -1.309 2.094 1.00 0.00 C ATOM 424 O CYS A 28 -1.104 -2.293 2.349 1.00 0.00 O ATOM 425 CB CYS A 28 -0.329 -1.558 -0.391 1.00 0.00 C ATOM 426 SG CYS A 28 -0.083 -0.341 -1.726 1.00 0.00 S ATOM 0 H CYS A 28 1.285 -3.233 0.771 1.00 0.00 H new ATOM 0 HA CYS A 28 0.961 -0.304 0.786 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.081 -2.550 -0.769 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.385 -1.575 -0.121 1.00 0.00 H new ATOM 431 N GLY A 29 -0.400 -0.216 2.850 1.00 0.00 N ATOM 432 CA GLY A 29 -1.226 -0.131 4.040 1.00 0.00 C ATOM 433 C GLY A 29 -1.812 1.253 4.241 1.00 0.00 C ATOM 434 O GLY A 29 -1.928 1.684 5.407 1.00 0.00 O ATOM 435 OXT GLY A 29 -2.156 1.905 3.232 1.00 0.00 O ATOM 0 H GLY A 29 0.165 0.612 2.660 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -2.035 -0.858 3.970 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -0.630 -0.400 4.912 1.00 0.00 H new TER 439 GLY A 29