USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 251 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 3 LYS NZ :NH3+ 170:sc=-0.000734 (180deg=-0.106) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ -171:sc=-0.00626 (180deg=-0.118) USER MOD Single : A 7 LYS NZ :NH3+ -168:sc= -0.0238 (180deg=-0.2) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 165:sc= -0.0471 (180deg=-0.325) USER MOD Single : A 20 TYR OH : rot 30:sc= -0.847 USER MOD Single : A 22 LYS NZ :NH3+ -167:sc= -0.0321 (180deg=-0.212) USER MOD Single : A 27 TYR OH : rot 180:sc=-0.000671 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 21 N PRO A 2 11.403 -2.803 3.085 1.00 0.00 N ATOM 22 CA PRO A 2 10.004 -2.381 3.036 1.00 0.00 C ATOM 23 C PRO A 2 9.081 -3.477 2.513 1.00 0.00 C ATOM 24 O PRO A 2 9.447 -4.251 1.626 1.00 0.00 O ATOM 25 CB PRO A 2 10.025 -1.189 2.079 1.00 0.00 C ATOM 26 CG PRO A 2 11.209 -1.403 1.206 1.00 0.00 C ATOM 27 CD PRO A 2 12.209 -2.199 2.008 1.00 0.00 C ATOM 0 HA PRO A 2 9.617 -2.140 4.026 1.00 0.00 H new ATOM 0 HB2 PRO A 2 9.108 -1.141 1.492 1.00 0.00 H new ATOM 0 HB3 PRO A 2 10.104 -0.249 2.625 1.00 0.00 H new ATOM 0 HG2 PRO A 2 10.928 -1.938 0.299 1.00 0.00 H new ATOM 0 HG3 PRO A 2 11.636 -0.450 0.894 1.00 0.00 H new ATOM 0 HD2 PRO A 2 12.694 -2.961 1.398 1.00 0.00 H new ATOM 0 HD3 PRO A 2 12.997 -1.562 2.409 1.00 0.00 H new ATOM 35 N LYS A 3 7.883 -3.535 3.071 1.00 0.00 N ATOM 36 CA LYS A 3 6.903 -4.539 2.688 1.00 0.00 C ATOM 37 C LYS A 3 5.705 -3.883 2.013 1.00 0.00 C ATOM 38 O LYS A 3 5.289 -2.790 2.406 1.00 0.00 O ATOM 39 CB LYS A 3 6.453 -5.329 3.919 1.00 0.00 C ATOM 40 CG LYS A 3 7.522 -6.253 4.469 1.00 0.00 C ATOM 41 CD LYS A 3 7.064 -6.927 5.747 1.00 0.00 C ATOM 42 CE LYS A 3 8.050 -7.988 6.201 1.00 0.00 C ATOM 43 NZ LYS A 3 9.411 -7.434 6.419 1.00 0.00 N ATOM 0 H LYS A 3 7.564 -2.893 3.797 1.00 0.00 H new ATOM 0 HA LYS A 3 7.365 -5.226 1.979 1.00 0.00 H new ATOM 0 HB2 LYS A 3 6.152 -4.630 4.699 1.00 0.00 H new ATOM 0 HB3 LYS A 3 5.573 -5.918 3.661 1.00 0.00 H new ATOM 0 HG2 LYS A 3 7.769 -7.010 3.725 1.00 0.00 H new ATOM 0 HG3 LYS A 3 8.433 -5.685 4.661 1.00 0.00 H new ATOM 0 HD2 LYS A 3 6.946 -6.180 6.531 1.00 0.00 H new ATOM 0 HD3 LYS A 3 6.086 -7.381 5.589 1.00 0.00 H new ATOM 0 HE2 LYS A 3 7.692 -8.442 7.125 1.00 0.00 H new ATOM 0 HE3 LYS A 3 8.098 -8.780 5.454 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 10.006 -8.148 6.886 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 9.832 -7.178 5.503 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 9.349 -6.588 7.020 1.00 0.00 H new ATOM 57 N LYS A 4 5.158 -4.536 0.994 1.00 0.00 N ATOM 58 CA LYS A 4 4.034 -3.979 0.262 1.00 0.00 C ATOM 59 C LYS A 4 2.724 -4.327 0.962 1.00 0.00 C ATOM 60 O LYS A 4 2.479 -5.494 1.278 1.00 0.00 O ATOM 61 CB LYS A 4 4.007 -4.506 -1.180 1.00 0.00 C ATOM 62 CG LYS A 4 2.946 -3.844 -2.048 1.00 0.00 C ATOM 63 CD LYS A 4 2.902 -4.443 -3.442 1.00 0.00 C ATOM 64 CE LYS A 4 1.932 -3.683 -4.332 1.00 0.00 C ATOM 65 NZ LYS A 4 1.853 -4.263 -5.695 1.00 0.00 N ATOM 0 H LYS A 4 5.475 -5.446 0.660 1.00 0.00 H new ATOM 0 HA LYS A 4 4.150 -2.896 0.235 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.986 -4.350 -1.634 1.00 0.00 H new ATOM 0 HB3 LYS A 4 3.831 -5.582 -1.162 1.00 0.00 H new ATOM 0 HG2 LYS A 4 1.970 -3.953 -1.575 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.149 -2.775 -2.118 1.00 0.00 H new ATOM 0 HD2 LYS A 4 3.899 -4.421 -3.883 1.00 0.00 H new ATOM 0 HD3 LYS A 4 2.603 -5.489 -3.383 1.00 0.00 H new ATOM 0 HE2 LYS A 4 0.941 -3.691 -3.877 1.00 0.00 H new ATOM 0 HE3 LYS A 4 2.243 -2.641 -4.400 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 1.180 -3.714 -6.267 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 2.792 -4.232 -6.140 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 1.531 -5.250 -5.634 1.00 0.00 H new ATOM 79 N PRO A 5 1.872 -3.327 1.225 1.00 0.00 N ATOM 80 CA PRO A 5 0.560 -3.558 1.833 1.00 0.00 C ATOM 81 C PRO A 5 -0.348 -4.386 0.928 1.00 0.00 C ATOM 82 O PRO A 5 -0.155 -4.443 -0.289 1.00 0.00 O ATOM 83 CB PRO A 5 -0.006 -2.146 2.019 1.00 0.00 C ATOM 84 CG PRO A 5 0.737 -1.303 1.046 1.00 0.00 C ATOM 85 CD PRO A 5 2.113 -1.896 0.962 1.00 0.00 C ATOM 0 HA PRO A 5 0.632 -4.121 2.764 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -1.078 -2.122 1.824 1.00 0.00 H new ATOM 0 HB3 PRO A 5 0.141 -1.793 3.040 1.00 0.00 H new ATOM 0 HG2 PRO A 5 0.249 -1.307 0.071 1.00 0.00 H new ATOM 0 HG3 PRO A 5 0.777 -0.265 1.378 1.00 0.00 H new ATOM 0 HD2 PRO A 5 2.563 -1.736 -0.018 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.787 -1.458 1.698 1.00 0.00 H new ATOM 93 N LYS A 6 -1.325 -5.036 1.533 1.00 0.00 N ATOM 94 CA LYS A 6 -2.279 -5.851 0.796 1.00 0.00 C ATOM 95 C LYS A 6 -3.267 -4.956 0.062 1.00 0.00 C ATOM 96 O LYS A 6 -3.865 -4.067 0.667 1.00 0.00 O ATOM 97 CB LYS A 6 -3.023 -6.772 1.764 1.00 0.00 C ATOM 98 CG LYS A 6 -2.099 -7.639 2.598 1.00 0.00 C ATOM 99 CD LYS A 6 -2.868 -8.414 3.652 1.00 0.00 C ATOM 100 CE LYS A 6 -1.939 -9.226 4.540 1.00 0.00 C ATOM 101 NZ LYS A 6 -1.184 -10.250 3.771 1.00 0.00 N ATOM 0 H LYS A 6 -1.481 -5.016 2.541 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.745 -6.458 0.065 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -3.640 -6.167 2.428 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -3.698 -7.413 1.198 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -1.566 -8.334 1.949 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -1.348 -7.014 3.080 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.445 -7.721 4.265 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.582 -9.080 3.166 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -1.237 -8.557 5.038 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -2.521 -9.716 5.321 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -0.681 -10.878 4.430 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -1.845 -10.810 3.196 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -0.497 -9.780 3.148 1.00 0.00 H new ATOM 115 N LYS A 7 -3.420 -5.173 -1.237 1.00 0.00 N ATOM 116 CA LYS A 7 -4.322 -4.354 -2.033 1.00 0.00 C ATOM 117 C LYS A 7 -5.755 -4.849 -1.903 1.00 0.00 C ATOM 118 O LYS A 7 -6.069 -5.983 -2.272 1.00 0.00 O ATOM 119 CB LYS A 7 -3.918 -4.337 -3.512 1.00 0.00 C ATOM 120 CG LYS A 7 -4.728 -3.349 -4.342 1.00 0.00 C ATOM 121 CD LYS A 7 -4.339 -3.384 -5.810 1.00 0.00 C ATOM 122 CE LYS A 7 -5.130 -2.361 -6.615 1.00 0.00 C ATOM 123 NZ LYS A 7 -6.594 -2.633 -6.583 1.00 0.00 N ATOM 0 H LYS A 7 -2.935 -5.903 -1.758 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.254 -3.337 -1.648 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -2.860 -4.087 -3.591 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -4.040 -5.337 -3.927 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.789 -3.577 -4.243 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.581 -2.342 -3.952 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.272 -3.184 -5.911 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -4.515 -4.382 -6.212 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.938 -1.363 -6.220 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.783 -2.367 -7.648 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -7.072 -2.047 -7.297 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -6.765 -3.638 -6.789 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -6.969 -2.404 -5.640 1.00 0.00 H new ATOM 137 N PRO A 8 -6.632 -4.008 -1.350 1.00 0.00 N ATOM 138 CA PRO A 8 -8.053 -4.294 -1.259 1.00 0.00 C ATOM 139 C PRO A 8 -8.806 -3.821 -2.501 1.00 0.00 C ATOM 140 O PRO A 8 -8.306 -2.985 -3.257 1.00 0.00 O ATOM 141 CB PRO A 8 -8.468 -3.493 -0.026 1.00 0.00 C ATOM 142 CG PRO A 8 -7.522 -2.341 0.051 1.00 0.00 C ATOM 143 CD PRO A 8 -6.300 -2.704 -0.750 1.00 0.00 C ATOM 0 HA PRO A 8 -8.274 -5.359 -1.188 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -9.498 -3.147 -0.113 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -8.412 -4.105 0.874 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -7.985 -1.437 -0.345 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -7.254 -2.134 1.087 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.089 -1.956 -1.515 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -5.415 -2.771 -0.117 1.00 0.00 H new ATOM 184 N ALA A 12 -13.854 -4.368 0.062 1.00 0.00 N ATOM 185 CA ALA A 12 -13.275 -3.236 0.761 1.00 0.00 C ATOM 186 C ALA A 12 -13.977 -1.943 0.381 1.00 0.00 C ATOM 187 O ALA A 12 -14.784 -1.913 -0.551 1.00 0.00 O ATOM 188 CB ALA A 12 -11.794 -3.139 0.464 1.00 0.00 C ATOM 0 HA ALA A 12 -13.410 -3.391 1.831 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -11.372 -2.286 0.994 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -11.297 -4.052 0.791 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -11.646 -3.009 -0.608 1.00 0.00 H new ATOM 194 N THR A 13 -13.682 -0.889 1.122 1.00 0.00 N ATOM 195 CA THR A 13 -14.241 0.421 0.855 1.00 0.00 C ATOM 196 C THR A 13 -13.233 1.299 0.114 1.00 0.00 C ATOM 197 O THR A 13 -12.024 1.073 0.207 1.00 0.00 O ATOM 198 CB THR A 13 -14.642 1.110 2.171 1.00 0.00 C ATOM 199 OG1 THR A 13 -13.509 1.189 3.046 1.00 0.00 O ATOM 200 CG2 THR A 13 -15.763 0.349 2.853 1.00 0.00 C ATOM 0 H THR A 13 -13.050 -0.919 1.922 1.00 0.00 H new ATOM 0 HA THR A 13 -15.124 0.288 0.230 1.00 0.00 H new ATOM 0 HB THR A 13 -14.993 2.116 1.941 1.00 0.00 H new ATOM 0 HG1 THR A 13 -13.771 1.630 3.881 1.00 0.00 H new ATOM 0 HG21 THR A 13 -16.032 0.852 3.782 1.00 0.00 H new ATOM 0 HG22 THR A 13 -16.631 0.313 2.195 1.00 0.00 H new ATOM 0 HG23 THR A 13 -15.432 -0.666 3.073 1.00 0.00 H new ATOM 208 N PRO A 14 -13.708 2.308 -0.639 1.00 0.00 N ATOM 209 CA PRO A 14 -12.830 3.283 -1.304 1.00 0.00 C ATOM 210 C PRO A 14 -11.897 3.979 -0.317 1.00 0.00 C ATOM 211 O PRO A 14 -10.767 4.339 -0.652 1.00 0.00 O ATOM 212 CB PRO A 14 -13.814 4.287 -1.909 1.00 0.00 C ATOM 213 CG PRO A 14 -15.061 3.509 -2.108 1.00 0.00 C ATOM 214 CD PRO A 14 -15.131 2.562 -0.939 1.00 0.00 C ATOM 0 HA PRO A 14 -12.174 2.814 -2.038 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -13.977 5.134 -1.243 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -13.442 4.689 -2.851 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -15.932 4.163 -2.136 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -15.039 2.966 -3.053 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -15.651 3.005 -0.090 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -15.661 1.644 -1.193 1.00 0.00 H new ATOM 222 N GLU A 15 -12.382 4.154 0.906 1.00 0.00 N ATOM 223 CA GLU A 15 -11.602 4.773 1.966 1.00 0.00 C ATOM 224 C GLU A 15 -10.411 3.899 2.345 1.00 0.00 C ATOM 225 O GLU A 15 -9.351 4.402 2.724 1.00 0.00 O ATOM 226 CB GLU A 15 -12.483 5.038 3.187 1.00 0.00 C ATOM 227 CG GLU A 15 -13.608 6.019 2.912 1.00 0.00 C ATOM 228 CD GLU A 15 -13.096 7.349 2.406 1.00 0.00 C ATOM 229 OE1 GLU A 15 -12.791 8.230 3.235 1.00 0.00 O ATOM 230 OE2 GLU A 15 -12.983 7.522 1.175 1.00 0.00 O ATOM 0 H GLU A 15 -13.321 3.872 1.188 1.00 0.00 H new ATOM 0 HA GLU A 15 -11.219 5.725 1.599 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -12.908 4.095 3.532 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -11.864 5.423 3.997 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -14.290 5.591 2.177 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -14.182 6.176 3.825 1.00 0.00 H new ATOM 237 N LYS A 16 -10.582 2.590 2.226 1.00 0.00 N ATOM 238 CA LYS A 16 -9.508 1.656 2.506 1.00 0.00 C ATOM 239 C LYS A 16 -8.462 1.733 1.401 1.00 0.00 C ATOM 240 O LYS A 16 -7.263 1.622 1.652 1.00 0.00 O ATOM 241 CB LYS A 16 -10.057 0.232 2.633 1.00 0.00 C ATOM 242 CG LYS A 16 -8.993 -0.814 2.941 1.00 0.00 C ATOM 243 CD LYS A 16 -8.345 -0.591 4.301 1.00 0.00 C ATOM 244 CE LYS A 16 -9.329 -0.810 5.442 1.00 0.00 C ATOM 245 NZ LYS A 16 -9.848 -2.202 5.466 1.00 0.00 N ATOM 0 H LYS A 16 -11.457 2.153 1.937 1.00 0.00 H new ATOM 0 HA LYS A 16 -9.040 1.923 3.454 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -10.811 0.212 3.420 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -10.559 -0.038 1.704 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -9.443 -1.807 2.913 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -8.226 -0.789 2.167 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -7.499 -1.269 4.416 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -7.949 0.423 4.353 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -8.840 -0.588 6.391 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -10.162 -0.114 5.342 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -10.305 -2.387 6.382 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -10.542 -2.327 4.702 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -9.061 -2.868 5.331 1.00 0.00 H new ATOM 259 N LEU A 17 -8.928 1.943 0.176 1.00 0.00 N ATOM 260 CA LEU A 17 -8.031 2.124 -0.957 1.00 0.00 C ATOM 261 C LEU A 17 -7.216 3.396 -0.792 1.00 0.00 C ATOM 262 O LEU A 17 -6.050 3.447 -1.170 1.00 0.00 O ATOM 263 CB LEU A 17 -8.800 2.170 -2.283 1.00 0.00 C ATOM 264 CG LEU A 17 -9.023 0.820 -2.976 1.00 0.00 C ATOM 265 CD1 LEU A 17 -7.694 0.126 -3.242 1.00 0.00 C ATOM 266 CD2 LEU A 17 -9.940 -0.074 -2.155 1.00 0.00 C ATOM 0 H LEU A 17 -9.920 1.992 -0.057 1.00 0.00 H new ATOM 0 HA LEU A 17 -7.360 1.266 -0.982 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -9.772 2.628 -2.101 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -8.263 2.824 -2.970 1.00 0.00 H new ATOM 0 HG LEU A 17 -9.509 1.011 -3.933 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -7.875 -0.830 -3.734 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -7.078 0.754 -3.885 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -7.177 -0.044 -2.298 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -10.080 -1.024 -2.671 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -9.493 -0.255 -1.178 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -10.906 0.415 -2.027 1.00 0.00 H new ATOM 278 N ALA A 18 -7.838 4.420 -0.223 1.00 0.00 N ATOM 279 CA ALA A 18 -7.158 5.676 0.042 1.00 0.00 C ATOM 280 C ALA A 18 -5.975 5.452 0.970 1.00 0.00 C ATOM 281 O ALA A 18 -4.881 5.972 0.743 1.00 0.00 O ATOM 282 CB ALA A 18 -8.126 6.671 0.648 1.00 0.00 C ATOM 0 H ALA A 18 -8.817 4.403 0.064 1.00 0.00 H new ATOM 0 HA ALA A 18 -6.784 6.080 -0.899 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -7.608 7.610 0.844 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -8.948 6.848 -0.046 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -8.520 6.272 1.583 1.00 0.00 H new ATOM 288 N ALA A 19 -6.209 4.666 2.011 1.00 0.00 N ATOM 289 CA ALA A 19 -5.160 4.292 2.940 1.00 0.00 C ATOM 290 C ALA A 19 -4.092 3.469 2.237 1.00 0.00 C ATOM 291 O ALA A 19 -2.897 3.678 2.447 1.00 0.00 O ATOM 292 CB ALA A 19 -5.741 3.516 4.105 1.00 0.00 C ATOM 0 H ALA A 19 -7.124 4.274 2.232 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.697 5.202 3.322 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.942 3.242 4.794 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -6.473 4.134 4.625 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -6.226 2.613 3.735 1.00 0.00 H new ATOM 298 N TYR A 20 -4.530 2.545 1.385 1.00 0.00 N ATOM 299 CA TYR A 20 -3.608 1.699 0.643 1.00 0.00 C ATOM 300 C TYR A 20 -2.710 2.532 -0.252 1.00 0.00 C ATOM 301 O TYR A 20 -1.512 2.292 -0.316 1.00 0.00 O ATOM 302 CB TYR A 20 -4.355 0.673 -0.210 1.00 0.00 C ATOM 303 CG TYR A 20 -3.433 -0.153 -1.080 1.00 0.00 C ATOM 304 CD1 TYR A 20 -3.288 0.125 -2.435 1.00 0.00 C ATOM 305 CD2 TYR A 20 -2.701 -1.199 -0.544 1.00 0.00 C ATOM 306 CE1 TYR A 20 -2.436 -0.625 -3.228 1.00 0.00 C ATOM 307 CE2 TYR A 20 -1.850 -1.951 -1.329 1.00 0.00 C ATOM 308 CZ TYR A 20 -1.721 -1.662 -2.668 1.00 0.00 C ATOM 309 OH TYR A 20 -0.873 -2.415 -3.448 1.00 0.00 O ATOM 0 H TYR A 20 -5.516 2.366 1.194 1.00 0.00 H new ATOM 0 HA TYR A 20 -2.998 1.171 1.376 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -4.922 0.009 0.443 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -5.076 1.190 -0.843 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -3.848 0.937 -2.875 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -2.797 -1.431 0.506 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -2.332 -0.399 -4.279 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -1.287 -2.763 -0.893 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.520 -1.862 -4.176 1.00 0.00 H new ATOM 319 N GLU A 21 -3.290 3.507 -0.938 1.00 0.00 N ATOM 320 CA GLU A 21 -2.523 4.369 -1.826 1.00 0.00 C ATOM 321 C GLU A 21 -1.469 5.142 -1.045 1.00 0.00 C ATOM 322 O GLU A 21 -0.368 5.378 -1.540 1.00 0.00 O ATOM 323 CB GLU A 21 -3.435 5.345 -2.574 1.00 0.00 C ATOM 324 CG GLU A 21 -4.408 4.683 -3.540 1.00 0.00 C ATOM 325 CD GLU A 21 -5.161 5.695 -4.375 1.00 0.00 C ATOM 326 OE1 GLU A 21 -4.933 5.743 -5.602 1.00 0.00 O ATOM 327 OE2 GLU A 21 -5.976 6.455 -3.811 1.00 0.00 O ATOM 0 H GLU A 21 -4.287 3.720 -0.897 1.00 0.00 H new ATOM 0 HA GLU A 21 -2.027 3.731 -2.557 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -4.003 5.924 -1.845 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -2.815 6.050 -3.128 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -3.861 4.007 -4.197 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -5.119 4.077 -2.979 1.00 0.00 H new ATOM 334 N LYS A 22 -1.802 5.512 0.187 1.00 0.00 N ATOM 335 CA LYS A 22 -0.873 6.242 1.036 1.00 0.00 C ATOM 336 C LYS A 22 0.255 5.308 1.467 1.00 0.00 C ATOM 337 O LYS A 22 1.432 5.680 1.434 1.00 0.00 O ATOM 338 CB LYS A 22 -1.614 6.827 2.251 1.00 0.00 C ATOM 339 CG LYS A 22 -0.871 7.941 2.995 1.00 0.00 C ATOM 340 CD LYS A 22 0.322 7.429 3.793 1.00 0.00 C ATOM 341 CE LYS A 22 -0.101 6.508 4.929 1.00 0.00 C ATOM 342 NZ LYS A 22 -1.000 7.183 5.902 1.00 0.00 N ATOM 0 H LYS A 22 -2.706 5.318 0.617 1.00 0.00 H new ATOM 0 HA LYS A 22 -0.440 7.075 0.481 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -2.576 7.215 1.917 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -1.822 6.019 2.953 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -0.528 8.685 2.276 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -1.563 8.445 3.669 1.00 0.00 H new ATOM 0 HD2 LYS A 22 1.000 6.895 3.128 1.00 0.00 H new ATOM 0 HD3 LYS A 22 0.875 8.275 4.200 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -0.607 5.635 4.516 1.00 0.00 H new ATOM 0 HE3 LYS A 22 0.786 6.146 5.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -1.083 6.601 6.760 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -0.606 8.113 6.152 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -1.941 7.309 5.476 1.00 0.00 H new ATOM 356 N GLU A 23 -0.112 4.090 1.851 1.00 0.00 N ATOM 357 CA GLU A 23 0.865 3.071 2.208 1.00 0.00 C ATOM 358 C GLU A 23 1.707 2.707 0.993 1.00 0.00 C ATOM 359 O GLU A 23 2.912 2.491 1.094 1.00 0.00 O ATOM 360 CB GLU A 23 0.170 1.812 2.741 1.00 0.00 C ATOM 361 CG GLU A 23 -0.556 2.010 4.059 1.00 0.00 C ATOM 362 CD GLU A 23 0.380 2.397 5.181 1.00 0.00 C ATOM 363 OE1 GLU A 23 0.377 3.577 5.580 1.00 0.00 O ATOM 364 OE2 GLU A 23 1.125 1.525 5.668 1.00 0.00 O ATOM 0 H GLU A 23 -1.083 3.785 1.923 1.00 0.00 H new ATOM 0 HA GLU A 23 1.507 3.476 2.990 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -0.544 1.462 1.995 1.00 0.00 H new ATOM 0 HB3 GLU A 23 0.914 1.025 2.864 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -1.315 2.783 3.940 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -1.077 1.090 4.325 1.00 0.00 H new ATOM 371 N LEU A 24 1.053 2.651 -0.156 1.00 0.00 N ATOM 372 CA LEU A 24 1.709 2.315 -1.408 1.00 0.00 C ATOM 373 C LEU A 24 2.727 3.380 -1.771 1.00 0.00 C ATOM 374 O LEU A 24 3.843 3.068 -2.165 1.00 0.00 O ATOM 375 CB LEU A 24 0.681 2.169 -2.534 1.00 0.00 C ATOM 376 CG LEU A 24 1.240 1.629 -3.854 1.00 0.00 C ATOM 377 CD1 LEU A 24 1.780 0.218 -3.674 1.00 0.00 C ATOM 378 CD2 LEU A 24 0.170 1.660 -4.932 1.00 0.00 C ATOM 0 H LEU A 24 0.054 2.837 -0.246 1.00 0.00 H new ATOM 0 HA LEU A 24 2.223 1.362 -1.280 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.115 1.506 -2.195 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.227 3.142 -2.720 1.00 0.00 H new ATOM 0 HG LEU A 24 2.065 2.269 -4.166 1.00 0.00 H new ATOM 0 HD11 LEU A 24 2.172 -0.146 -4.624 1.00 0.00 H new ATOM 0 HD12 LEU A 24 2.578 0.226 -2.931 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.978 -0.438 -3.337 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.582 1.273 -5.864 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.674 1.043 -4.625 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -0.166 2.686 -5.082 1.00 0.00 H new ATOM 390 N ALA A 25 2.339 4.638 -1.620 1.00 0.00 N ATOM 391 CA ALA A 25 3.229 5.750 -1.907 1.00 0.00 C ATOM 392 C ALA A 25 4.456 5.700 -1.010 1.00 0.00 C ATOM 393 O ALA A 25 5.576 5.964 -1.452 1.00 0.00 O ATOM 394 CB ALA A 25 2.494 7.066 -1.732 1.00 0.00 C ATOM 0 H ALA A 25 1.411 4.913 -1.299 1.00 0.00 H new ATOM 0 HA ALA A 25 3.562 5.671 -2.942 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.171 7.892 -1.950 1.00 0.00 H new ATOM 0 HB2 ALA A 25 1.645 7.102 -2.415 1.00 0.00 H new ATOM 0 HB3 ALA A 25 2.137 7.150 -0.705 1.00 0.00 H new ATOM 400 N ALA A 26 4.238 5.340 0.248 1.00 0.00 N ATOM 401 CA ALA A 26 5.326 5.190 1.197 1.00 0.00 C ATOM 402 C ALA A 26 6.203 4.008 0.808 1.00 0.00 C ATOM 403 O ALA A 26 7.432 4.089 0.836 1.00 0.00 O ATOM 404 CB ALA A 26 4.774 5.011 2.601 1.00 0.00 C ATOM 0 H ALA A 26 3.313 5.147 0.633 1.00 0.00 H new ATOM 0 HA ALA A 26 5.938 6.092 1.180 1.00 0.00 H new ATOM 0 HB1 ALA A 26 5.599 4.899 3.305 1.00 0.00 H new ATOM 0 HB2 ALA A 26 4.181 5.884 2.873 1.00 0.00 H new ATOM 0 HB3 ALA A 26 4.146 4.121 2.634 1.00 0.00 H new ATOM 410 N TYR A 27 5.553 2.918 0.422 1.00 0.00 N ATOM 411 CA TYR A 27 6.245 1.711 0.009 1.00 0.00 C ATOM 412 C TYR A 27 7.063 1.946 -1.254 1.00 0.00 C ATOM 413 O TYR A 27 8.240 1.606 -1.298 1.00 0.00 O ATOM 414 CB TYR A 27 5.250 0.571 -0.218 1.00 0.00 C ATOM 415 CG TYR A 27 5.850 -0.599 -0.958 1.00 0.00 C ATOM 416 CD1 TYR A 27 6.679 -1.499 -0.314 1.00 0.00 C ATOM 417 CD2 TYR A 27 5.598 -0.785 -2.308 1.00 0.00 C ATOM 418 CE1 TYR A 27 7.243 -2.560 -0.995 1.00 0.00 C ATOM 419 CE2 TYR A 27 6.152 -1.842 -2.997 1.00 0.00 C ATOM 420 CZ TYR A 27 6.977 -2.728 -2.337 1.00 0.00 C ATOM 421 OH TYR A 27 7.534 -3.785 -3.019 1.00 0.00 O ATOM 0 H TYR A 27 4.536 2.849 0.387 1.00 0.00 H new ATOM 0 HA TYR A 27 6.928 1.432 0.811 1.00 0.00 H new ATOM 0 HB2 TYR A 27 4.872 0.229 0.746 1.00 0.00 H new ATOM 0 HB3 TYR A 27 4.395 0.949 -0.779 1.00 0.00 H new ATOM 0 HD1 TYR A 27 6.889 -1.370 0.738 1.00 0.00 H new ATOM 0 HD2 TYR A 27 4.956 -0.090 -2.829 1.00 0.00 H new ATOM 0 HE1 TYR A 27 7.889 -3.254 -0.479 1.00 0.00 H new ATOM 0 HE2 TYR A 27 5.941 -1.976 -4.048 1.00 0.00 H new ATOM 0 HH TYR A 27 7.245 -3.759 -3.955 1.00 0.00 H new ATOM 431 N GLU A 28 6.442 2.528 -2.273 1.00 0.00 N ATOM 432 CA GLU A 28 7.117 2.765 -3.544 1.00 0.00 C ATOM 433 C GLU A 28 8.307 3.697 -3.343 1.00 0.00 C ATOM 434 O GLU A 28 9.323 3.585 -4.032 1.00 0.00 O ATOM 435 CB GLU A 28 6.152 3.358 -4.578 1.00 0.00 C ATOM 436 CG GLU A 28 5.012 2.424 -4.971 1.00 0.00 C ATOM 437 CD GLU A 28 4.099 3.027 -6.018 1.00 0.00 C ATOM 438 OE1 GLU A 28 3.264 3.892 -5.667 1.00 0.00 O ATOM 439 OE2 GLU A 28 4.208 2.635 -7.199 1.00 0.00 O ATOM 0 H GLU A 28 5.473 2.844 -2.244 1.00 0.00 H new ATOM 0 HA GLU A 28 7.474 1.807 -3.921 1.00 0.00 H new ATOM 0 HB2 GLU A 28 5.731 4.281 -4.179 1.00 0.00 H new ATOM 0 HB3 GLU A 28 6.714 3.625 -5.473 1.00 0.00 H new ATOM 0 HG2 GLU A 28 5.427 1.490 -5.351 1.00 0.00 H new ATOM 0 HG3 GLU A 28 4.428 2.176 -4.084 1.00 0.00 H new ATOM 446 N LYS A 29 8.175 4.604 -2.386 1.00 0.00 N ATOM 447 CA LYS A 29 9.247 5.522 -2.039 1.00 0.00 C ATOM 448 C LYS A 29 10.436 4.753 -1.467 1.00 0.00 C ATOM 449 O LYS A 29 11.581 4.947 -1.884 1.00 0.00 O ATOM 450 CB LYS A 29 8.736 6.551 -1.029 1.00 0.00 C ATOM 451 CG LYS A 29 9.735 7.650 -0.698 1.00 0.00 C ATOM 452 CD LYS A 29 9.138 8.696 0.237 1.00 0.00 C ATOM 453 CE LYS A 29 7.904 9.351 -0.369 1.00 0.00 C ATOM 454 NZ LYS A 29 7.321 10.381 0.527 1.00 0.00 N ATOM 0 H LYS A 29 7.327 4.723 -1.832 1.00 0.00 H new ATOM 0 HA LYS A 29 9.578 6.044 -2.937 1.00 0.00 H new ATOM 0 HB2 LYS A 29 7.827 7.008 -1.421 1.00 0.00 H new ATOM 0 HB3 LYS A 29 8.462 6.035 -0.109 1.00 0.00 H new ATOM 0 HG2 LYS A 29 10.618 7.211 -0.235 1.00 0.00 H new ATOM 0 HG3 LYS A 29 10.064 8.131 -1.619 1.00 0.00 H new ATOM 0 HD2 LYS A 29 8.874 8.228 1.185 1.00 0.00 H new ATOM 0 HD3 LYS A 29 9.885 9.459 0.455 1.00 0.00 H new ATOM 0 HE2 LYS A 29 8.168 9.808 -1.322 1.00 0.00 H new ATOM 0 HE3 LYS A 29 7.155 8.587 -0.578 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 6.484 10.801 0.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 7.044 9.941 1.428 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 8.026 11.124 0.707 1.00 0.00 H new ATOM 468 N GLU A 30 10.156 3.874 -0.515 1.00 0.00 N ATOM 469 CA GLU A 30 11.189 3.033 0.078 1.00 0.00 C ATOM 470 C GLU A 30 11.716 2.024 -0.937 1.00 0.00 C ATOM 471 O GLU A 30 12.896 1.675 -0.925 1.00 0.00 O ATOM 472 CB GLU A 30 10.657 2.297 1.311 1.00 0.00 C ATOM 473 CG GLU A 30 10.345 3.200 2.493 1.00 0.00 C ATOM 474 CD GLU A 30 9.882 2.422 3.706 1.00 0.00 C ATOM 475 OE1 GLU A 30 10.742 1.881 4.433 1.00 0.00 O ATOM 476 OE2 GLU A 30 8.660 2.357 3.949 1.00 0.00 O ATOM 0 H GLU A 30 9.221 3.724 -0.136 1.00 0.00 H new ATOM 0 HA GLU A 30 12.007 3.684 0.386 1.00 0.00 H new ATOM 0 HB2 GLU A 30 9.753 1.755 1.034 1.00 0.00 H new ATOM 0 HB3 GLU A 30 11.391 1.554 1.621 1.00 0.00 H new ATOM 0 HG2 GLU A 30 11.234 3.776 2.751 1.00 0.00 H new ATOM 0 HG3 GLU A 30 9.574 3.915 2.207 1.00 0.00 H new ATOM 483 N LEU A 31 10.832 1.566 -1.814 1.00 0.00 N ATOM 484 CA LEU A 31 11.179 0.580 -2.831 1.00 0.00 C ATOM 485 C LEU A 31 12.226 1.131 -3.787 1.00 0.00 C ATOM 486 O LEU A 31 13.152 0.426 -4.185 1.00 0.00 O ATOM 487 CB LEU A 31 9.930 0.167 -3.614 1.00 0.00 C ATOM 488 CG LEU A 31 10.138 -0.965 -4.615 1.00 0.00 C ATOM 489 CD1 LEU A 31 10.544 -2.238 -3.895 1.00 0.00 C ATOM 490 CD2 LEU A 31 8.875 -1.185 -5.428 1.00 0.00 C ATOM 0 H LEU A 31 9.857 1.866 -1.841 1.00 0.00 H new ATOM 0 HA LEU A 31 11.594 -0.293 -2.328 1.00 0.00 H new ATOM 0 HB2 LEU A 31 9.159 -0.133 -2.905 1.00 0.00 H new ATOM 0 HB3 LEU A 31 9.551 1.038 -4.148 1.00 0.00 H new ATOM 0 HG LEU A 31 10.942 -0.688 -5.297 1.00 0.00 H new ATOM 0 HD11 LEU A 31 10.689 -3.037 -4.622 1.00 0.00 H new ATOM 0 HD12 LEU A 31 11.474 -2.068 -3.352 1.00 0.00 H new ATOM 0 HD13 LEU A 31 9.761 -2.524 -3.193 1.00 0.00 H new ATOM 0 HD21 LEU A 31 9.036 -1.995 -6.139 1.00 0.00 H new ATOM 0 HD22 LEU A 31 8.054 -1.446 -4.761 1.00 0.00 H new ATOM 0 HD23 LEU A 31 8.627 -0.272 -5.969 1.00 0.00 H new ATOM 502 N ALA A 32 12.073 2.398 -4.147 1.00 0.00 N ATOM 503 CA ALA A 32 13.007 3.064 -5.042 1.00 0.00 C ATOM 504 C ALA A 32 14.406 3.120 -4.437 1.00 0.00 C ATOM 505 O ALA A 32 15.408 3.058 -5.150 1.00 0.00 O ATOM 506 CB ALA A 32 12.509 4.461 -5.359 1.00 0.00 C ATOM 0 H ALA A 32 11.304 2.988 -3.830 1.00 0.00 H new ATOM 0 HA ALA A 32 13.068 2.489 -5.966 1.00 0.00 H new ATOM 0 HB1 ALA A 32 13.212 4.955 -6.029 1.00 0.00 H new ATOM 0 HB2 ALA A 32 11.533 4.399 -5.839 1.00 0.00 H new ATOM 0 HB3 ALA A 32 12.424 5.035 -4.436 1.00 0.00 H new ATOM 512 N ALA A 33 14.466 3.225 -3.117 1.00 0.00 N ATOM 513 CA ALA A 33 15.735 3.283 -2.412 1.00 0.00 C ATOM 514 C ALA A 33 16.256 1.885 -2.095 1.00 0.00 C ATOM 515 O ALA A 33 17.422 1.709 -1.739 1.00 0.00 O ATOM 516 CB ALA A 33 15.576 4.088 -1.137 1.00 0.00 C ATOM 0 H ALA A 33 13.646 3.272 -2.512 1.00 0.00 H new ATOM 0 HA ALA A 33 16.465 3.771 -3.058 1.00 0.00 H new ATOM 0 HB1 ALA A 33 16.530 4.129 -0.611 1.00 0.00 H new ATOM 0 HB2 ALA A 33 15.254 5.100 -1.383 1.00 0.00 H new ATOM 0 HB3 ALA A 33 14.830 3.615 -0.499 1.00 0.00 H new ATOM 522 N TYR A 34 15.389 0.892 -2.229 1.00 0.00 N ATOM 523 CA TYR A 34 15.751 -0.485 -1.934 1.00 0.00 C ATOM 524 C TYR A 34 16.289 -1.168 -3.186 1.00 0.00 C ATOM 525 O TYR A 34 15.536 -1.746 -3.971 1.00 0.00 O ATOM 526 CB TYR A 34 14.534 -1.243 -1.392 1.00 0.00 C ATOM 527 CG TYR A 34 14.864 -2.598 -0.810 1.00 0.00 C ATOM 528 CD1 TYR A 34 15.577 -2.704 0.376 1.00 0.00 C ATOM 529 CD2 TYR A 34 14.459 -3.766 -1.439 1.00 0.00 C ATOM 530 CE1 TYR A 34 15.879 -3.937 0.920 1.00 0.00 C ATOM 531 CE2 TYR A 34 14.756 -5.004 -0.904 1.00 0.00 C ATOM 532 CZ TYR A 34 15.465 -5.084 0.275 1.00 0.00 C ATOM 533 OH TYR A 34 15.763 -6.316 0.811 1.00 0.00 O ATOM 0 H TYR A 34 14.426 1.016 -2.542 1.00 0.00 H new ATOM 0 HA TYR A 34 16.533 -0.490 -1.174 1.00 0.00 H new ATOM 0 HB2 TYR A 34 14.053 -0.636 -0.625 1.00 0.00 H new ATOM 0 HB3 TYR A 34 13.810 -1.371 -2.197 1.00 0.00 H new ATOM 0 HD1 TYR A 34 15.901 -1.807 0.882 1.00 0.00 H new ATOM 0 HD2 TYR A 34 13.902 -3.706 -2.362 1.00 0.00 H new ATOM 0 HE1 TYR A 34 16.435 -4.003 1.843 1.00 0.00 H new ATOM 0 HE2 TYR A 34 14.435 -5.904 -1.407 1.00 0.00 H new ATOM 0 HH TYR A 34 15.399 -7.020 0.235 1.00 0.00 H new