USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 185 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 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 62 N TYR A 4 -3.857 2.796 -5.116 1.00 1.00 N ATOM 63 CA TYR A 4 -4.018 4.239 -5.314 1.00 1.00 C ATOM 64 C TYR A 4 -2.767 4.969 -4.825 1.00 1.00 C ATOM 65 O TYR A 4 -2.187 4.616 -3.799 1.00 1.00 O ATOM 66 CB TYR A 4 -5.265 4.729 -4.552 1.00 1.00 C ATOM 67 CG TYR A 4 -6.520 4.192 -5.243 1.00 1.00 C ATOM 68 CD1 TYR A 4 -6.948 4.788 -6.442 1.00 1.00 C ATOM 69 CD2 TYR A 4 -7.238 3.106 -4.710 1.00 1.00 C ATOM 70 CE1 TYR A 4 -8.085 4.306 -7.097 1.00 1.00 C ATOM 71 CE2 TYR A 4 -8.375 2.625 -5.373 1.00 1.00 C ATOM 72 CZ TYR A 4 -8.798 3.226 -6.565 1.00 1.00 C ATOM 73 OH TYR A 4 -9.916 2.750 -7.219 1.00 1.00 O ATOM 0 HA TYR A 4 -4.151 4.451 -6.375 1.00 1.00 H new ATOM 0 HB2 TYR A 4 -5.231 4.388 -3.517 1.00 1.00 H new ATOM 0 HB3 TYR A 4 -5.286 5.819 -4.528 1.00 1.00 H new ATOM 0 HD1 TYR A 4 -6.398 5.619 -6.858 1.00 1.00 H new ATOM 0 HD2 TYR A 4 -6.913 2.643 -3.790 1.00 1.00 H new ATOM 0 HE1 TYR A 4 -8.414 4.768 -8.016 1.00 1.00 H new ATOM 0 HE2 TYR A 4 -8.925 1.790 -4.964 1.00 1.00 H new ATOM 0 HH TYR A 4 -10.293 1.997 -6.717 1.00 1.00 H new ATOM 83 N THR A 5 -2.364 5.983 -5.580 1.00 1.00 N ATOM 84 CA THR A 5 -1.183 6.777 -5.256 1.00 1.00 C ATOM 85 C THR A 5 -1.403 7.533 -3.958 1.00 1.00 C ATOM 86 O THR A 5 -0.484 8.133 -3.400 1.00 1.00 O ATOM 87 CB THR A 5 -0.917 7.774 -6.392 1.00 1.00 C ATOM 88 OG1 THR A 5 -1.955 8.746 -6.409 1.00 1.00 O ATOM 89 CG2 THR A 5 -0.890 7.041 -7.742 1.00 1.00 C ATOM 0 H THR A 5 -2.843 6.278 -6.431 1.00 1.00 H new ATOM 0 HA THR A 5 -0.326 6.114 -5.138 1.00 1.00 H new ATOM 0 HB THR A 5 0.047 8.256 -6.228 1.00 1.00 H new ATOM 0 HG1 THR A 5 -1.791 9.387 -7.131 1.00 1.00 H new ATOM 0 HG21 THR A 5 -0.701 7.757 -8.541 1.00 1.00 H new ATOM 0 HG22 THR A 5 -0.100 6.290 -7.733 1.00 1.00 H new ATOM 0 HG23 THR A 5 -1.851 6.554 -7.911 1.00 1.00 H new ATOM 97 N ILE A 6 -2.646 7.502 -3.497 1.00 1.00 N ATOM 98 CA ILE A 6 -3.066 8.180 -2.269 1.00 1.00 C ATOM 99 C ILE A 6 -3.095 7.177 -1.110 1.00 1.00 C ATOM 100 O ILE A 6 -3.539 6.042 -1.275 1.00 1.00 O ATOM 101 CB ILE A 6 -4.480 8.787 -2.493 1.00 1.00 C ATOM 102 CG1 ILE A 6 -4.531 9.606 -3.847 1.00 1.00 C ATOM 103 CG2 ILE A 6 -4.851 9.700 -1.301 1.00 1.00 C ATOM 104 CD1 ILE A 6 -5.070 8.750 -5.016 1.00 1.00 C ATOM 0 H ILE A 6 -3.401 7.002 -3.966 1.00 1.00 H new ATOM 0 HA ILE A 6 -2.364 8.976 -2.021 1.00 1.00 H new ATOM 0 HB ILE A 6 -5.203 7.974 -2.561 1.00 1.00 H new ATOM 0 HG12 ILE A 6 -5.164 10.484 -3.717 1.00 1.00 H new ATOM 0 HG13 ILE A 6 -3.532 9.967 -4.091 1.00 1.00 H new ATOM 0 HG21 ILE A 6 -5.842 10.123 -1.462 1.00 1.00 H new ATOM 0 HG22 ILE A 6 -4.851 9.115 -0.381 1.00 1.00 H new ATOM 0 HG23 ILE A 6 -4.121 10.506 -1.219 1.00 1.00 H new ATOM 0 HD11 ILE A 6 -5.089 9.349 -5.927 1.00 1.00 H new ATOM 0 HD12 ILE A 6 -4.422 7.886 -5.163 1.00 1.00 H new ATOM 0 HD13 ILE A 6 -6.079 8.411 -4.783 1.00 1.00 H new ATOM 116 N LYS A 7 -2.623 7.608 0.055 1.00 1.00 N ATOM 117 CA LYS A 7 -2.599 6.754 1.245 1.00 1.00 C ATOM 118 C LYS A 7 -4.020 6.450 1.738 1.00 1.00 C ATOM 119 O LYS A 7 -4.203 5.917 2.833 1.00 1.00 O ATOM 120 CB LYS A 7 -1.795 7.462 2.353 1.00 1.00 C ATOM 121 CG LYS A 7 -2.429 8.829 2.685 1.00 1.00 C ATOM 122 CD LYS A 7 -1.576 9.558 3.734 1.00 1.00 C ATOM 123 CE LYS A 7 -2.214 10.909 4.078 1.00 1.00 C ATOM 124 NZ LYS A 7 -1.388 11.605 5.104 1.00 1.00 N ATOM 0 H LYS A 7 -2.250 8.546 0.204 1.00 1.00 H new ATOM 0 HA LYS A 7 -2.126 5.806 0.989 1.00 1.00 H new ATOM 0 HB2 LYS A 7 -1.769 6.839 3.247 1.00 1.00 H new ATOM 0 HB3 LYS A 7 -0.763 7.601 2.031 1.00 1.00 H new ATOM 0 HG2 LYS A 7 -2.505 9.434 1.781 1.00 1.00 H new ATOM 0 HG3 LYS A 7 -3.442 8.688 3.061 1.00 1.00 H new ATOM 0 HD2 LYS A 7 -1.489 8.948 4.633 1.00 1.00 H new ATOM 0 HD3 LYS A 7 -0.566 9.709 3.353 1.00 1.00 H new ATOM 0 HE2 LYS A 7 -2.293 11.524 3.182 1.00 1.00 H new ATOM 0 HE3 LYS A 7 -3.227 10.760 4.452 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 -1.822 12.521 5.336 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 -1.335 11.020 5.962 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 -0.430 11.761 4.731 1.00 1.00 H new ATOM 138 N LEU A 8 -5.026 6.822 0.942 1.00 1.00 N ATOM 139 CA LEU A 8 -6.413 6.627 1.307 1.00 1.00 C ATOM 140 C LEU A 8 -6.693 5.193 1.804 1.00 1.00 C ATOM 141 O LEU A 8 -5.868 4.303 1.598 1.00 1.00 O ATOM 142 CB LEU A 8 -7.296 7.007 0.085 1.00 1.00 C ATOM 143 CG LEU A 8 -7.051 6.095 -1.169 1.00 1.00 C ATOM 144 CD1 LEU A 8 -7.580 4.629 -0.967 1.00 1.00 C ATOM 145 CD2 LEU A 8 -7.736 6.720 -2.431 1.00 1.00 C ATOM 0 H LEU A 8 -4.893 7.264 0.032 1.00 1.00 H new ATOM 0 HA LEU A 8 -6.659 7.274 2.149 1.00 1.00 H new ATOM 0 HB2 LEU A 8 -8.346 6.944 0.371 1.00 1.00 H new ATOM 0 HB3 LEU A 8 -7.101 8.045 -0.186 1.00 1.00 H new ATOM 0 HG LEU A 8 -5.972 6.040 -1.310 1.00 1.00 H new ATOM 0 HD11 LEU A 8 -7.384 4.044 -1.866 1.00 1.00 H new ATOM 0 HD12 LEU A 8 -7.071 4.172 -0.118 1.00 1.00 H new ATOM 0 HD13 LEU A 8 -8.653 4.652 -0.777 1.00 1.00 H new ATOM 0 HD21 LEU A 8 -7.560 6.080 -3.295 1.00 1.00 H new ATOM 0 HD22 LEU A 8 -8.808 6.808 -2.257 1.00 1.00 H new ATOM 0 HD23 LEU A 8 -7.317 7.708 -2.620 1.00 1.00 H new ATOM 157 N PRO A 9 -7.830 4.936 2.443 1.00 1.00 N ATOM 158 CA PRO A 9 -8.196 3.576 2.933 1.00 1.00 C ATOM 159 C PRO A 9 -9.081 2.881 1.892 1.00 1.00 C ATOM 160 O PRO A 9 -8.806 1.762 1.460 1.00 1.00 O ATOM 161 CB PRO A 9 -8.948 3.902 4.242 1.00 1.00 C ATOM 162 CG PRO A 9 -9.684 5.198 3.943 1.00 1.00 C ATOM 163 CD PRO A 9 -8.907 5.893 2.785 1.00 1.00 C ATOM 0 HA PRO A 9 -7.362 2.894 3.096 1.00 1.00 H new ATOM 0 HB2 PRO A 9 -9.641 3.105 4.511 1.00 1.00 H new ATOM 0 HB3 PRO A 9 -8.258 4.021 5.078 1.00 1.00 H new ATOM 0 HG2 PRO A 9 -10.716 5.000 3.653 1.00 1.00 H new ATOM 0 HG3 PRO A 9 -9.718 5.837 4.825 1.00 1.00 H new ATOM 0 HD2 PRO A 9 -9.555 6.085 1.930 1.00 1.00 H new ATOM 0 HD3 PRO A 9 -8.500 6.854 3.099 1.00 1.00 H new ATOM 171 N LYS A 10 -10.132 3.591 1.483 1.00 1.00 N ATOM 172 CA LYS A 10 -11.074 3.116 0.475 1.00 1.00 C ATOM 173 C LYS A 10 -11.952 4.290 0.034 1.00 1.00 C ATOM 174 O LYS A 10 -13.127 4.123 -0.293 1.00 1.00 O ATOM 175 CB LYS A 10 -11.931 1.973 1.045 1.00 1.00 C ATOM 176 CG LYS A 10 -12.686 2.439 2.305 1.00 1.00 C ATOM 177 CD LYS A 10 -13.455 1.257 2.917 1.00 1.00 C ATOM 178 CE LYS A 10 -14.201 1.714 4.176 1.00 1.00 C ATOM 179 NZ LYS A 10 -14.933 0.559 4.768 1.00 1.00 N ATOM 0 H LYS A 10 -10.354 4.518 1.846 1.00 1.00 H new ATOM 0 HA LYS A 10 -10.533 2.726 -0.387 1.00 1.00 H new ATOM 0 HB2 LYS A 10 -12.643 1.634 0.292 1.00 1.00 H new ATOM 0 HB3 LYS A 10 -11.296 1.121 1.289 1.00 1.00 H new ATOM 0 HG2 LYS A 10 -11.983 2.843 3.033 1.00 1.00 H new ATOM 0 HG3 LYS A 10 -13.378 3.242 2.050 1.00 1.00 H new ATOM 0 HD2 LYS A 10 -14.162 0.857 2.190 1.00 1.00 H new ATOM 0 HD3 LYS A 10 -12.764 0.452 3.166 1.00 1.00 H new ATOM 0 HE2 LYS A 10 -13.496 2.122 4.901 1.00 1.00 H new ATOM 0 HE3 LYS A 10 -14.900 2.512 3.927 1.00 1.00 H new ATOM 0 HZ1 LYS A 10 -15.439 0.869 5.622 1.00 1.00 H new ATOM 0 HZ2 LYS A 10 -15.616 0.189 4.076 1.00 1.00 H new ATOM 0 HZ3 LYS A 10 -14.256 -0.189 5.020 1.00 1.00 H new ATOM 193 N PHE A 11 -11.356 5.486 0.057 1.00 1.00 N ATOM 194 CA PHE A 11 -12.052 6.723 -0.310 1.00 1.00 C ATOM 195 C PHE A 11 -12.651 6.629 -1.709 1.00 1.00 C ATOM 196 O PHE A 11 -13.864 6.495 -1.869 1.00 1.00 O ATOM 197 CB PHE A 11 -11.052 7.888 -0.239 1.00 1.00 C ATOM 198 CG PHE A 11 -11.762 9.236 -0.374 1.00 1.00 C ATOM 199 CD1 PHE A 11 -12.042 9.764 -1.644 1.00 1.00 C ATOM 200 CD2 PHE A 11 -12.130 9.956 0.778 1.00 1.00 C ATOM 201 CE1 PHE A 11 -12.688 11.002 -1.760 1.00 1.00 C ATOM 202 CE2 PHE A 11 -12.772 11.193 0.657 1.00 1.00 C ATOM 203 CZ PHE A 11 -13.051 11.717 -0.610 1.00 1.00 C ATOM 0 H PHE A 11 -10.383 5.624 0.329 1.00 1.00 H new ATOM 0 HA PHE A 11 -12.874 6.888 0.387 1.00 1.00 H new ATOM 0 HB2 PHE A 11 -10.513 7.851 0.708 1.00 1.00 H new ATOM 0 HB3 PHE A 11 -10.311 7.783 -1.032 1.00 1.00 H new ATOM 0 HD1 PHE A 11 -11.760 9.216 -2.531 1.00 1.00 H new ATOM 0 HD2 PHE A 11 -11.916 9.553 1.757 1.00 1.00 H new ATOM 0 HE1 PHE A 11 -12.907 11.406 -2.737 1.00 1.00 H new ATOM 0 HE2 PHE A 11 -13.053 11.744 1.542 1.00 1.00 H new ATOM 0 HZ PHE A 11 -13.546 12.672 -0.702 1.00 1.00 H new ATOM 213 N LEU A 12 -11.789 6.684 -2.723 1.00 1.00 N ATOM 214 CA LEU A 12 -12.239 6.589 -4.107 1.00 1.00 C ATOM 215 C LEU A 12 -12.870 5.217 -4.324 1.00 1.00 C ATOM 216 O LEU A 12 -13.850 5.082 -5.023 1.00 1.00 O ATOM 217 CB LEU A 12 -11.040 6.733 -5.088 1.00 1.00 C ATOM 218 CG LEU A 12 -10.396 8.147 -5.043 1.00 1.00 C ATOM 219 CD1 LEU A 12 -9.090 8.139 -5.867 1.00 1.00 C ATOM 220 CD2 LEU A 12 -11.353 9.228 -5.624 1.00 1.00 C ATOM 0 H LEU A 12 -10.781 6.793 -2.612 1.00 1.00 H new ATOM 0 HA LEU A 12 -12.956 7.388 -4.297 1.00 1.00 H new ATOM 0 HB2 LEU A 12 -10.285 5.986 -4.844 1.00 1.00 H new ATOM 0 HB3 LEU A 12 -11.379 6.524 -6.103 1.00 1.00 H new ATOM 0 HG LEU A 12 -10.192 8.392 -4.001 1.00 1.00 H new ATOM 0 HD11 LEU A 12 -8.635 9.129 -5.838 1.00 1.00 H new ATOM 0 HD12 LEU A 12 -8.398 7.410 -5.446 1.00 1.00 H new ATOM 0 HD13 LEU A 12 -9.313 7.873 -6.900 1.00 1.00 H new ATOM 0 HD21 LEU A 12 -10.871 10.204 -5.577 1.00 1.00 H new ATOM 0 HD22 LEU A 12 -11.586 8.988 -6.661 1.00 1.00 H new ATOM 0 HD23 LEU A 12 -12.274 9.250 -5.041 1.00 1.00 H new ATOM 232 N GLY A 13 -12.280 4.200 -3.725 1.00 1.00 N ATOM 233 CA GLY A 13 -12.769 2.828 -3.897 1.00 1.00 C ATOM 234 C GLY A 13 -14.276 2.700 -3.656 1.00 1.00 C ATOM 235 O GLY A 13 -14.999 2.172 -4.501 1.00 1.00 O ATOM 0 H GLY A 13 -11.466 4.288 -3.117 1.00 1.00 H new ATOM 0 HA2 GLY A 13 -12.537 2.488 -4.906 1.00 1.00 H new ATOM 0 HA3 GLY A 13 -12.239 2.169 -3.209 1.00 1.00 H new ATOM 239 N GLY A 14 -14.746 3.182 -2.512 1.00 1.00 N ATOM 240 CA GLY A 14 -16.174 3.112 -2.180 1.00 1.00 C ATOM 241 C GLY A 14 -16.981 4.172 -2.930 1.00 1.00 C ATOM 242 O GLY A 14 -18.109 3.922 -3.355 1.00 1.00 O ATOM 0 H GLY A 14 -14.167 3.624 -1.798 1.00 1.00 H new ATOM 0 HA2 GLY A 14 -16.557 2.122 -2.426 1.00 1.00 H new ATOM 0 HA3 GLY A 14 -16.305 3.247 -1.106 1.00 1.00 H new ATOM 246 N ILE A 15 -16.404 5.366 -3.050 1.00 1.00 N ATOM 247 CA ILE A 15 -17.066 6.502 -3.710 1.00 1.00 C ATOM 248 C ILE A 15 -17.060 6.374 -5.228 1.00 1.00 C ATOM 249 O ILE A 15 -18.107 6.436 -5.861 1.00 1.00 O ATOM 250 CB ILE A 15 -16.336 7.802 -3.273 1.00 1.00 C ATOM 251 CG1 ILE A 15 -16.498 7.990 -1.735 1.00 1.00 C ATOM 252 CG2 ILE A 15 -16.900 9.044 -4.023 1.00 1.00 C ATOM 253 CD1 ILE A 15 -15.563 9.094 -1.232 1.00 1.00 C ATOM 0 H ILE A 15 -15.471 5.578 -2.697 1.00 1.00 H new ATOM 0 HA ILE A 15 -18.113 6.524 -3.408 1.00 1.00 H new ATOM 0 HB ILE A 15 -15.280 7.710 -3.526 1.00 1.00 H new ATOM 0 HG12 ILE A 15 -17.531 8.245 -1.500 1.00 1.00 H new ATOM 0 HG13 ILE A 15 -16.276 7.054 -1.222 1.00 1.00 H new ATOM 0 HG21 ILE A 15 -16.369 9.938 -3.696 1.00 1.00 H new ATOM 0 HG22 ILE A 15 -16.764 8.913 -5.097 1.00 1.00 H new ATOM 0 HG23 ILE A 15 -17.962 9.151 -3.802 1.00 1.00 H new ATOM 0 HD11 ILE A 15 -15.687 9.214 -0.156 1.00 1.00 H new ATOM 0 HD12 ILE A 15 -14.530 8.823 -1.450 1.00 1.00 H new ATOM 0 HD13 ILE A 15 -15.805 10.032 -1.732 1.00 1.00 H new ATOM 265 N VAL A 16 -15.880 6.243 -5.820 1.00 1.00 N ATOM 266 CA VAL A 16 -15.774 6.173 -7.281 1.00 1.00 C ATOM 267 C VAL A 16 -16.675 5.067 -7.842 1.00 1.00 C ATOM 268 O VAL A 16 -17.202 5.177 -8.937 1.00 1.00 O ATOM 269 CB VAL A 16 -14.277 5.967 -7.694 1.00 1.00 C ATOM 270 CG1 VAL A 16 -13.881 4.446 -7.741 1.00 1.00 C ATOM 271 CG2 VAL A 16 -14.015 6.624 -9.072 1.00 1.00 C ATOM 0 H VAL A 16 -14.991 6.183 -5.324 1.00 1.00 H new ATOM 0 HA VAL A 16 -16.119 7.114 -7.709 1.00 1.00 H new ATOM 0 HB VAL A 16 -13.658 6.444 -6.934 1.00 1.00 H new ATOM 0 HG11 VAL A 16 -12.835 4.351 -8.032 1.00 1.00 H new ATOM 0 HG12 VAL A 16 -14.026 4.002 -6.756 1.00 1.00 H new ATOM 0 HG13 VAL A 16 -14.508 3.929 -8.468 1.00 1.00 H new ATOM 0 HG21 VAL A 16 -12.972 6.477 -9.353 1.00 1.00 H new ATOM 0 HG22 VAL A 16 -14.661 6.167 -9.822 1.00 1.00 H new ATOM 0 HG23 VAL A 16 -14.228 7.691 -9.012 1.00 1.00 H new ATOM 281 N ARG A 17 -16.860 4.011 -7.062 1.00 1.00 N ATOM 282 CA ARG A 17 -17.713 2.911 -7.461 1.00 1.00 C ATOM 283 C ARG A 17 -19.147 3.408 -7.504 1.00 1.00 C ATOM 284 O ARG A 17 -19.934 3.022 -8.367 1.00 1.00 O ATOM 285 CB ARG A 17 -17.546 1.771 -6.451 1.00 1.00 C ATOM 286 CG ARG A 17 -18.348 0.539 -6.891 1.00 1.00 C ATOM 287 CD ARG A 17 -18.074 -0.623 -5.932 1.00 1.00 C ATOM 288 NE ARG A 17 -18.865 -1.796 -6.329 1.00 1.00 N ATOM 289 CZ ARG A 17 -18.503 -2.588 -7.345 1.00 1.00 C ATOM 290 NH1 ARG A 17 -17.403 -2.349 -8.009 1.00 1.00 N ATOM 291 NH2 ARG A 17 -19.252 -3.605 -7.674 1.00 1.00 N ATOM 0 H ARG A 17 -16.426 3.897 -6.146 1.00 1.00 H new ATOM 0 HA ARG A 17 -17.444 2.537 -8.449 1.00 1.00 H new ATOM 0 HB2 ARG A 17 -16.491 1.511 -6.358 1.00 1.00 H new ATOM 0 HB3 ARG A 17 -17.881 2.098 -5.467 1.00 1.00 H new ATOM 0 HG2 ARG A 17 -19.413 0.771 -6.902 1.00 1.00 H new ATOM 0 HG3 ARG A 17 -18.073 0.257 -7.907 1.00 1.00 H new ATOM 0 HD2 ARG A 17 -17.012 -0.870 -5.940 1.00 1.00 H new ATOM 0 HD3 ARG A 17 -18.326 -0.332 -4.912 1.00 1.00 H new ATOM 0 HE ARG A 17 -19.718 -2.014 -5.813 1.00 1.00 H new ATOM 0 HH11 ARG A 17 -16.815 -1.555 -7.754 1.00 1.00 H new ATOM 0 HH12 ARG A 17 -17.132 -2.956 -8.783 1.00 1.00 H new ATOM 0 HH21 ARG A 17 -20.111 -3.794 -7.157 1.00 1.00 H new ATOM 0 HH22 ARG A 17 -18.979 -4.210 -8.448 1.00 1.00 H new ATOM 305 N ALA A 18 -19.467 4.288 -6.558 1.00 1.00 N ATOM 306 CA ALA A 18 -20.800 4.874 -6.477 1.00 1.00 C ATOM 307 C ALA A 18 -21.072 5.697 -7.736 1.00 1.00 C ATOM 308 O ALA A 18 -22.178 5.682 -8.276 1.00 1.00 O ATOM 309 CB ALA A 18 -20.913 5.774 -5.221 1.00 1.00 C ATOM 0 H ALA A 18 -18.821 4.610 -5.838 1.00 1.00 H new ATOM 0 HA ALA A 18 -21.538 4.075 -6.401 1.00 1.00 H new ATOM 0 HB1 ALA A 18 -21.913 6.206 -5.172 1.00 1.00 H new ATOM 0 HB2 ALA A 18 -20.731 5.176 -4.328 1.00 1.00 H new ATOM 0 HB3 ALA A 18 -20.175 6.574 -5.279 1.00 1.00 H new ATOM 315 N MET A 19 -20.039 6.409 -8.195 1.00 1.00 N ATOM 316 CA MET A 19 -20.158 7.241 -9.398 1.00 1.00 C ATOM 317 C MET A 19 -20.530 6.366 -10.589 1.00 1.00 C ATOM 318 O MET A 19 -21.458 6.662 -11.344 1.00 1.00 O ATOM 319 CB MET A 19 -18.803 7.917 -9.700 1.00 1.00 C ATOM 320 CG MET A 19 -18.305 8.727 -8.491 1.00 1.00 C ATOM 321 SD MET A 19 -19.336 10.198 -8.247 1.00 1.00 S ATOM 322 CE MET A 19 -18.097 11.213 -7.396 1.00 1.00 C ATOM 0 H MET A 19 -19.118 6.427 -7.757 1.00 1.00 H new ATOM 0 HA MET A 19 -20.925 7.996 -9.229 1.00 1.00 H new ATOM 0 HB2 MET A 19 -18.065 7.158 -9.962 1.00 1.00 H new ATOM 0 HB3 MET A 19 -18.906 8.574 -10.564 1.00 1.00 H new ATOM 0 HG2 MET A 19 -18.328 8.106 -7.595 1.00 1.00 H new ATOM 0 HG3 MET A 19 -17.268 9.024 -8.647 1.00 1.00 H new ATOM 0 HE1 MET A 19 -18.529 12.183 -7.148 1.00 1.00 H new ATOM 0 HE2 MET A 19 -17.782 10.712 -6.481 1.00 1.00 H new ATOM 0 HE3 MET A 19 -17.234 11.356 -8.047 1.00 1.00 H new ATOM 332 N LEU A 20 -19.786 5.276 -10.722 1.00 1.00 N ATOM 333 CA LEU A 20 -19.995 4.311 -11.787 1.00 1.00 C ATOM 334 C LEU A 20 -21.344 3.618 -11.600 1.00 1.00 C ATOM 335 O LEU A 20 -22.080 3.385 -12.558 1.00 1.00 O ATOM 336 CB LEU A 20 -18.856 3.276 -11.734 1.00 1.00 C ATOM 337 CG LEU A 20 -17.477 3.932 -12.037 1.00 1.00 C ATOM 338 CD1 LEU A 20 -16.374 2.867 -11.872 1.00 1.00 C ATOM 339 CD2 LEU A 20 -17.426 4.540 -13.473 1.00 1.00 C ATOM 0 H LEU A 20 -19.020 5.038 -10.092 1.00 1.00 H new ATOM 0 HA LEU A 20 -19.996 4.812 -12.755 1.00 1.00 H new ATOM 0 HB2 LEU A 20 -18.831 2.811 -10.748 1.00 1.00 H new ATOM 0 HB3 LEU A 20 -19.050 2.483 -12.456 1.00 1.00 H new ATOM 0 HG LEU A 20 -17.321 4.751 -11.335 1.00 1.00 H new ATOM 0 HD11 LEU A 20 -15.402 3.314 -12.082 1.00 1.00 H new ATOM 0 HD12 LEU A 20 -16.386 2.486 -10.851 1.00 1.00 H new ATOM 0 HD13 LEU A 20 -16.553 2.047 -12.567 1.00 1.00 H new ATOM 0 HD21 LEU A 20 -16.447 4.988 -13.644 1.00 1.00 H new ATOM 0 HD22 LEU A 20 -17.599 3.753 -14.208 1.00 1.00 H new ATOM 0 HD23 LEU A 20 -18.197 5.304 -13.572 1.00 1.00 H new ATOM 351 N GLY A 21 -21.645 3.282 -10.349 1.00 1.00 N ATOM 352 CA GLY A 21 -22.894 2.601 -10.004 1.00 1.00 C ATOM 353 C GLY A 21 -24.092 3.543 -10.063 1.00 1.00 C ATOM 354 O GLY A 21 -25.229 3.109 -9.906 1.00 1.00 O ATOM 0 H GLY A 21 -21.038 3.471 -9.551 1.00 1.00 H new ATOM 0 HA2 GLY A 21 -23.054 1.768 -10.688 1.00 1.00 H new ATOM 0 HA3 GLY A 21 -22.813 2.180 -9.002 1.00 1.00 H new ATOM 358 N SER A 22 -23.844 4.836 -10.300 1.00 1.00 N ATOM 359 CA SER A 22 -24.930 5.830 -10.390 1.00 1.00 C ATOM 360 C SER A 22 -25.334 5.988 -11.843 1.00 1.00 C ATOM 361 O SER A 22 -26.488 6.268 -12.167 1.00 1.00 O ATOM 362 CB SER A 22 -24.452 7.179 -9.843 1.00 1.00 C ATOM 363 OG SER A 22 -25.525 8.110 -9.900 1.00 1.00 O ATOM 0 H SER A 22 -22.909 5.221 -10.433 1.00 1.00 H new ATOM 0 HA SER A 22 -25.782 5.491 -9.801 1.00 1.00 H new ATOM 0 HB2 SER A 22 -24.106 7.067 -8.816 1.00 1.00 H new ATOM 0 HB3 SER A 22 -23.607 7.543 -10.427 1.00 1.00 H new ATOM 0 HG SER A 22 -25.226 8.975 -9.550 1.00 1.00 H new ATOM 369 N PHE A 23 -24.347 5.796 -12.707 1.00 1.00 N ATOM 370 CA PHE A 23 -24.525 5.893 -14.154 1.00 1.00 C ATOM 371 C PHE A 23 -25.239 4.631 -14.648 1.00 1.00 C ATOM 372 O PHE A 23 -26.186 4.694 -15.433 1.00 1.00 O ATOM 373 CB PHE A 23 -23.110 6.063 -14.827 1.00 1.00 C ATOM 374 CG PHE A 23 -22.985 7.424 -15.530 1.00 1.00 C ATOM 375 CD1 PHE A 23 -23.591 7.617 -16.782 1.00 1.00 C ATOM 376 CD2 PHE A 23 -22.276 8.486 -14.932 1.00 1.00 C ATOM 377 CE1 PHE A 23 -23.489 8.853 -17.430 1.00 1.00 C ATOM 378 CE2 PHE A 23 -22.179 9.721 -15.585 1.00 1.00 C ATOM 379 CZ PHE A 23 -22.785 9.904 -16.833 1.00 1.00 C ATOM 0 H PHE A 23 -23.394 5.567 -12.425 1.00 1.00 H new ATOM 0 HA PHE A 23 -25.136 6.756 -14.420 1.00 1.00 H new ATOM 0 HB2 PHE A 23 -22.331 5.970 -14.070 1.00 1.00 H new ATOM 0 HB3 PHE A 23 -22.950 5.262 -15.549 1.00 1.00 H new ATOM 0 HD1 PHE A 23 -24.137 6.809 -17.246 1.00 1.00 H new ATOM 0 HD2 PHE A 23 -21.807 8.347 -13.969 1.00 1.00 H new ATOM 0 HE1 PHE A 23 -23.955 8.996 -18.394 1.00 1.00 H new ATOM 0 HE2 PHE A 23 -21.636 10.533 -15.125 1.00 1.00 H new ATOM 0 HZ PHE A 23 -22.709 10.857 -17.335 1.00 1.00 H new ATOM 389 N ARG A 24 -24.762 3.490 -14.162 1.00 1.00 N ATOM 390 CA ARG A 24 -25.318 2.190 -14.512 1.00 1.00 C ATOM 391 C ARG A 24 -25.502 2.027 -16.027 1.00 1.00 C ATOM 392 O ARG A 24 -26.228 1.140 -16.479 1.00 1.00 O ATOM 393 CB ARG A 24 -26.664 2.008 -13.797 1.00 1.00 C ATOM 394 CG ARG A 24 -26.498 2.290 -12.287 1.00 1.00 C ATOM 395 CD ARG A 24 -27.807 1.947 -11.550 1.00 1.00 C ATOM 396 NE ARG A 24 -27.676 2.208 -10.107 1.00 1.00 N ATOM 397 CZ ARG A 24 -27.171 1.301 -9.256 1.00 1.00 C ATOM 398 NH1 ARG A 24 -26.757 0.143 -9.698 1.00 1.00 N ATOM 399 NH2 ARG A 24 -27.099 1.577 -7.982 1.00 1.00 N ATOM 0 H ARG A 24 -23.977 3.442 -13.513 1.00 1.00 H new ATOM 0 HA ARG A 24 -24.613 1.424 -14.190 1.00 1.00 H new ATOM 0 HB2 ARG A 24 -27.406 2.683 -14.223 1.00 1.00 H new ATOM 0 HB3 ARG A 24 -27.032 0.993 -13.948 1.00 1.00 H new ATOM 0 HG2 ARG A 24 -25.676 1.698 -11.884 1.00 1.00 H new ATOM 0 HG3 ARG A 24 -26.243 3.338 -12.128 1.00 1.00 H new ATOM 0 HD2 ARG A 24 -28.626 2.539 -11.959 1.00 1.00 H new ATOM 0 HD3 ARG A 24 -28.058 0.899 -11.714 1.00 1.00 H new ATOM 0 HE ARG A 24 -27.980 3.110 -9.741 1.00 1.00 H new ATOM 0 HH11 ARG A 24 -26.817 -0.074 -10.693 1.00 1.00 H new ATOM 0 HH12 ARG A 24 -26.374 -0.544 -9.048 1.00 1.00 H new ATOM 0 HH21 ARG A 24 -27.426 2.479 -7.636 1.00 1.00 H new ATOM 0 HH22 ARG A 24 -26.716 0.890 -7.332 1.00 1.00 H new