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+ -172:sc= 0 (180deg=-0.0743) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00281) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ -167:sc= -0.0108 (180deg=-0.211) USER MOD Single : A 20 TYR OH : rot 180:sc= -0.0318 USER MOD Single : A 22 LYS NZ :NH3+ 170:sc= -0.013 (180deg=-0.14) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 171:sc=-0.00376 (180deg=-0.0915) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 21 N PRO A 2 11.299 -3.433 2.213 1.00 0.00 N ATOM 22 CA PRO A 2 10.061 -2.766 2.592 1.00 0.00 C ATOM 23 C PRO A 2 8.853 -3.681 2.427 1.00 0.00 C ATOM 24 O PRO A 2 8.780 -4.475 1.485 1.00 0.00 O ATOM 25 CB PRO A 2 9.961 -1.565 1.644 1.00 0.00 C ATOM 26 CG PRO A 2 11.144 -1.619 0.735 1.00 0.00 C ATOM 27 CD PRO A 2 11.819 -2.952 0.925 1.00 0.00 C ATOM 0 HA PRO A 2 10.069 -2.473 3.642 1.00 0.00 H new ATOM 0 HB2 PRO A 2 9.034 -1.603 1.072 1.00 0.00 H new ATOM 0 HB3 PRO A 2 9.950 -0.631 2.206 1.00 0.00 H new ATOM 0 HG2 PRO A 2 10.833 -1.494 -0.302 1.00 0.00 H new ATOM 0 HG3 PRO A 2 11.835 -0.807 0.961 1.00 0.00 H new ATOM 0 HD2 PRO A 2 11.578 -3.641 0.115 1.00 0.00 H new ATOM 0 HD3 PRO A 2 12.904 -2.851 0.945 1.00 0.00 H new ATOM 35 N LYS A 3 7.911 -3.565 3.345 1.00 0.00 N ATOM 36 CA LYS A 3 6.740 -4.428 3.351 1.00 0.00 C ATOM 37 C LYS A 3 5.628 -3.823 2.507 1.00 0.00 C ATOM 38 O LYS A 3 5.193 -2.696 2.753 1.00 0.00 O ATOM 39 CB LYS A 3 6.248 -4.637 4.784 1.00 0.00 C ATOM 40 CG LYS A 3 7.291 -5.236 5.710 1.00 0.00 C ATOM 41 CD LYS A 3 6.756 -5.381 7.124 1.00 0.00 C ATOM 42 CE LYS A 3 7.830 -5.867 8.082 1.00 0.00 C ATOM 43 NZ LYS A 3 8.337 -7.216 7.717 1.00 0.00 N ATOM 0 H LYS A 3 7.933 -2.879 4.100 1.00 0.00 H new ATOM 0 HA LYS A 3 7.019 -5.391 2.925 1.00 0.00 H new ATOM 0 HB2 LYS A 3 5.923 -3.679 5.190 1.00 0.00 H new ATOM 0 HB3 LYS A 3 5.374 -5.289 4.767 1.00 0.00 H new ATOM 0 HG2 LYS A 3 7.597 -6.212 5.333 1.00 0.00 H new ATOM 0 HG3 LYS A 3 8.179 -4.604 5.718 1.00 0.00 H new ATOM 0 HD2 LYS A 3 6.369 -4.422 7.467 1.00 0.00 H new ATOM 0 HD3 LYS A 3 5.921 -6.081 7.127 1.00 0.00 H new ATOM 0 HE2 LYS A 3 8.658 -5.158 8.087 1.00 0.00 H new ATOM 0 HE3 LYS A 3 7.427 -5.894 9.094 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 8.966 -7.565 8.468 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 7.536 -7.869 7.604 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 8.865 -7.158 6.823 1.00 0.00 H new ATOM 57 N LYS A 4 5.173 -4.565 1.511 1.00 0.00 N ATOM 58 CA LYS A 4 4.104 -4.093 0.648 1.00 0.00 C ATOM 59 C LYS A 4 2.755 -4.427 1.272 1.00 0.00 C ATOM 60 O LYS A 4 2.536 -5.563 1.690 1.00 0.00 O ATOM 61 CB LYS A 4 4.204 -4.733 -0.743 1.00 0.00 C ATOM 62 CG LYS A 4 3.198 -4.175 -1.742 1.00 0.00 C ATOM 63 CD LYS A 4 3.272 -4.888 -3.082 1.00 0.00 C ATOM 64 CE LYS A 4 2.853 -6.347 -2.969 1.00 0.00 C ATOM 65 NZ LYS A 4 2.831 -7.020 -4.294 1.00 0.00 N ATOM 0 H LYS A 4 5.526 -5.494 1.281 1.00 0.00 H new ATOM 0 HA LYS A 4 4.199 -3.013 0.539 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.211 -4.583 -1.132 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.054 -5.809 -0.651 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.191 -4.271 -1.335 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.383 -3.111 -1.887 1.00 0.00 H new ATOM 0 HD2 LYS A 4 2.629 -4.380 -3.800 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.290 -4.831 -3.469 1.00 0.00 H new ATOM 0 HE2 LYS A 4 3.541 -6.872 -2.306 1.00 0.00 H new ATOM 0 HE3 LYS A 4 1.864 -6.407 -2.515 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 2.541 -8.012 -4.175 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 2.156 -6.534 -4.919 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 3.781 -6.985 -4.717 1.00 0.00 H new ATOM 79 N PRO A 5 1.838 -3.453 1.362 1.00 0.00 N ATOM 80 CA PRO A 5 0.507 -3.692 1.899 1.00 0.00 C ATOM 81 C PRO A 5 -0.396 -4.365 0.873 1.00 0.00 C ATOM 82 O PRO A 5 -0.178 -4.243 -0.337 1.00 0.00 O ATOM 83 CB PRO A 5 -0.017 -2.293 2.246 1.00 0.00 C ATOM 84 CG PRO A 5 1.044 -1.319 1.836 1.00 0.00 C ATOM 85 CD PRO A 5 2.008 -2.056 0.947 1.00 0.00 C ATOM 0 HA PRO A 5 0.528 -4.361 2.759 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -0.951 -2.090 1.723 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -0.225 -2.212 3.313 1.00 0.00 H new ATOM 0 HG2 PRO A 5 0.605 -0.472 1.308 1.00 0.00 H new ATOM 0 HG3 PRO A 5 1.557 -0.919 2.711 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.771 -1.917 -0.108 1.00 0.00 H new ATOM 0 HD3 PRO A 5 3.033 -1.714 1.092 1.00 0.00 H new ATOM 93 N LYS A 6 -1.398 -5.080 1.354 1.00 0.00 N ATOM 94 CA LYS A 6 -2.335 -5.758 0.477 1.00 0.00 C ATOM 95 C LYS A 6 -3.260 -4.758 -0.199 1.00 0.00 C ATOM 96 O LYS A 6 -3.830 -3.886 0.461 1.00 0.00 O ATOM 97 CB LYS A 6 -3.166 -6.769 1.261 1.00 0.00 C ATOM 98 CG LYS A 6 -2.372 -7.955 1.781 1.00 0.00 C ATOM 99 CD LYS A 6 -3.241 -8.867 2.633 1.00 0.00 C ATOM 100 CE LYS A 6 -4.504 -9.289 1.895 1.00 0.00 C ATOM 101 NZ LYS A 6 -5.370 -10.177 2.713 1.00 0.00 N ATOM 0 H LYS A 6 -1.583 -5.206 2.349 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.760 -6.282 -0.287 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -3.635 -6.262 2.104 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -3.970 -7.136 0.622 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -1.963 -8.518 0.942 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -1.526 -7.600 2.370 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -2.672 -9.752 2.916 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.512 -8.354 3.556 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -5.067 -8.401 1.608 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -4.229 -9.803 0.974 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -6.216 -10.436 2.167 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -4.844 -11.038 2.966 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -5.657 -9.679 3.580 1.00 0.00 H new ATOM 115 N LYS A 7 -3.395 -4.883 -1.511 1.00 0.00 N ATOM 116 CA LYS A 7 -4.296 -4.036 -2.276 1.00 0.00 C ATOM 117 C LYS A 7 -5.739 -4.470 -2.032 1.00 0.00 C ATOM 118 O LYS A 7 -6.132 -5.576 -2.413 1.00 0.00 O ATOM 119 CB LYS A 7 -3.963 -4.114 -3.774 1.00 0.00 C ATOM 120 CG LYS A 7 -4.821 -3.210 -4.650 1.00 0.00 C ATOM 121 CD LYS A 7 -4.462 -3.375 -6.119 1.00 0.00 C ATOM 122 CE LYS A 7 -5.402 -2.591 -7.026 1.00 0.00 C ATOM 123 NZ LYS A 7 -5.258 -1.119 -6.855 1.00 0.00 N ATOM 0 H LYS A 7 -2.888 -5.568 -2.071 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.173 -3.003 -1.951 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -2.915 -3.851 -3.916 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -4.081 -5.145 -4.108 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.875 -3.446 -4.501 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.682 -2.171 -4.352 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.438 -3.040 -6.282 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -4.498 -4.431 -6.385 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.204 -2.855 -8.065 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -6.432 -2.880 -6.815 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -5.906 -0.629 -7.505 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.489 -0.859 -5.875 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -4.279 -0.839 -7.066 1.00 0.00 H new ATOM 137 N PRO A 8 -6.536 -3.618 -1.368 1.00 0.00 N ATOM 138 CA PRO A 8 -7.935 -3.921 -1.056 1.00 0.00 C ATOM 139 C PRO A 8 -8.781 -4.104 -2.309 1.00 0.00 C ATOM 140 O PRO A 8 -8.919 -3.185 -3.119 1.00 0.00 O ATOM 141 CB PRO A 8 -8.412 -2.698 -0.265 1.00 0.00 C ATOM 142 CG PRO A 8 -7.181 -1.984 0.162 1.00 0.00 C ATOM 143 CD PRO A 8 -6.138 -2.294 -0.867 1.00 0.00 C ATOM 0 HA PRO A 8 -8.028 -4.857 -0.506 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -9.042 -2.056 -0.881 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -9.008 -2.998 0.597 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -7.357 -0.910 0.226 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -6.863 -2.315 1.151 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.126 -1.550 -1.664 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -5.138 -2.313 -0.433 1.00 0.00 H new ATOM 184 N ALA A 12 -14.079 -3.769 0.076 1.00 0.00 N ATOM 185 CA ALA A 12 -13.327 -2.579 0.424 1.00 0.00 C ATOM 186 C ALA A 12 -14.003 -1.327 -0.120 1.00 0.00 C ATOM 187 O ALA A 12 -14.580 -1.341 -1.209 1.00 0.00 O ATOM 188 CB ALA A 12 -11.908 -2.679 -0.107 1.00 0.00 C ATOM 0 HA ALA A 12 -13.295 -2.505 1.511 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -11.355 -1.779 0.161 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -11.417 -3.550 0.328 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -11.932 -2.780 -1.192 1.00 0.00 H new ATOM 194 N THR A 13 -13.925 -0.254 0.646 1.00 0.00 N ATOM 195 CA THR A 13 -14.484 1.024 0.250 1.00 0.00 C ATOM 196 C THR A 13 -13.437 1.857 -0.487 1.00 0.00 C ATOM 197 O THR A 13 -12.237 1.633 -0.315 1.00 0.00 O ATOM 198 CB THR A 13 -14.983 1.796 1.486 1.00 0.00 C ATOM 199 OG1 THR A 13 -13.912 1.969 2.425 1.00 0.00 O ATOM 200 CG2 THR A 13 -16.132 1.058 2.152 1.00 0.00 C ATOM 0 H THR A 13 -13.472 -0.245 1.560 1.00 0.00 H new ATOM 0 HA THR A 13 -15.325 0.838 -0.418 1.00 0.00 H new ATOM 0 HB THR A 13 -15.337 2.773 1.158 1.00 0.00 H new ATOM 0 HG1 THR A 13 -14.238 2.462 3.206 1.00 0.00 H new ATOM 0 HG21 THR A 13 -16.470 1.620 3.023 1.00 0.00 H new ATOM 0 HG22 THR A 13 -16.956 0.954 1.446 1.00 0.00 H new ATOM 0 HG23 THR A 13 -15.796 0.070 2.466 1.00 0.00 H new ATOM 208 N PRO A 14 -13.860 2.817 -1.329 1.00 0.00 N ATOM 209 CA PRO A 14 -12.929 3.720 -2.023 1.00 0.00 C ATOM 210 C PRO A 14 -12.032 4.471 -1.045 1.00 0.00 C ATOM 211 O PRO A 14 -10.878 4.778 -1.347 1.00 0.00 O ATOM 212 CB PRO A 14 -13.855 4.691 -2.757 1.00 0.00 C ATOM 213 CG PRO A 14 -15.119 3.936 -2.937 1.00 0.00 C ATOM 214 CD PRO A 14 -15.261 3.091 -1.697 1.00 0.00 C ATOM 0 HA PRO A 14 -12.249 3.183 -2.685 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -14.015 5.601 -2.178 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -13.433 4.993 -3.716 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -15.967 4.611 -3.051 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -15.082 3.316 -3.833 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -15.792 3.620 -0.905 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -15.815 2.173 -1.894 1.00 0.00 H new ATOM 222 N GLU A 15 -12.573 4.748 0.136 1.00 0.00 N ATOM 223 CA GLU A 15 -11.829 5.424 1.185 1.00 0.00 C ATOM 224 C GLU A 15 -10.682 4.540 1.672 1.00 0.00 C ATOM 225 O GLU A 15 -9.613 5.034 2.035 1.00 0.00 O ATOM 226 CB GLU A 15 -12.744 5.782 2.363 1.00 0.00 C ATOM 227 CG GLU A 15 -13.902 6.716 2.016 1.00 0.00 C ATOM 228 CD GLU A 15 -14.967 6.056 1.159 1.00 0.00 C ATOM 229 OE1 GLU A 15 -15.318 6.618 0.101 1.00 0.00 O ATOM 230 OE2 GLU A 15 -15.446 4.968 1.533 1.00 0.00 O ATOM 0 H GLU A 15 -13.532 4.511 0.389 1.00 0.00 H new ATOM 0 HA GLU A 15 -11.422 6.346 0.770 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -13.151 4.861 2.781 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -12.142 6.247 3.144 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -14.359 7.076 2.938 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -13.512 7.588 1.492 1.00 0.00 H new ATOM 237 N LYS A 16 -10.910 3.231 1.658 1.00 0.00 N ATOM 238 CA LYS A 16 -9.907 2.273 2.091 1.00 0.00 C ATOM 239 C LYS A 16 -8.796 2.175 1.053 1.00 0.00 C ATOM 240 O LYS A 16 -7.631 1.961 1.389 1.00 0.00 O ATOM 241 CB LYS A 16 -10.548 0.902 2.323 1.00 0.00 C ATOM 242 CG LYS A 16 -9.596 -0.140 2.892 1.00 0.00 C ATOM 243 CD LYS A 16 -9.116 0.247 4.281 1.00 0.00 C ATOM 244 CE LYS A 16 -8.225 -0.825 4.887 1.00 0.00 C ATOM 245 NZ LYS A 16 -8.952 -2.103 5.101 1.00 0.00 N ATOM 0 H LYS A 16 -11.786 2.810 1.349 1.00 0.00 H new ATOM 0 HA LYS A 16 -9.475 2.614 3.032 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -11.392 1.018 3.003 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -10.948 0.535 1.378 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -10.096 -1.107 2.935 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -8.739 -0.253 2.228 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -8.568 1.188 4.228 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -9.976 0.415 4.930 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -7.372 -0.999 4.231 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -7.829 -0.471 5.838 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -8.384 -2.728 5.709 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -9.865 -1.910 5.560 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -9.116 -2.567 4.185 1.00 0.00 H new ATOM 259 N LEU A 17 -9.164 2.340 -0.210 1.00 0.00 N ATOM 260 CA LEU A 17 -8.184 2.364 -1.286 1.00 0.00 C ATOM 261 C LEU A 17 -7.278 3.575 -1.145 1.00 0.00 C ATOM 262 O LEU A 17 -6.081 3.490 -1.396 1.00 0.00 O ATOM 263 CB LEU A 17 -8.852 2.369 -2.664 1.00 0.00 C ATOM 264 CG LEU A 17 -9.166 0.992 -3.266 1.00 0.00 C ATOM 265 CD1 LEU A 17 -7.904 0.146 -3.365 1.00 0.00 C ATOM 266 CD2 LEU A 17 -10.232 0.268 -2.458 1.00 0.00 C ATOM 0 H LEU A 17 -10.130 2.459 -0.514 1.00 0.00 H new ATOM 0 HA LEU A 17 -7.589 1.454 -1.207 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -9.782 2.933 -2.593 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -8.205 2.907 -3.357 1.00 0.00 H new ATOM 0 HG LEU A 17 -9.556 1.150 -4.272 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -8.150 -0.825 -3.794 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -7.177 0.650 -4.001 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -7.481 0.006 -2.370 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -10.433 -0.704 -2.909 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -9.881 0.128 -1.436 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -11.147 0.860 -2.450 1.00 0.00 H new ATOM 278 N ALA A 18 -7.855 4.697 -0.725 1.00 0.00 N ATOM 279 CA ALA A 18 -7.088 5.910 -0.488 1.00 0.00 C ATOM 280 C ALA A 18 -6.042 5.672 0.593 1.00 0.00 C ATOM 281 O ALA A 18 -4.904 6.139 0.495 1.00 0.00 O ATOM 282 CB ALA A 18 -8.015 7.041 -0.089 1.00 0.00 C ATOM 0 H ALA A 18 -8.854 4.789 -0.542 1.00 0.00 H new ATOM 0 HA ALA A 18 -6.574 6.187 -1.409 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -7.432 7.945 0.086 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -8.733 7.222 -0.889 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -8.548 6.770 0.823 1.00 0.00 H new ATOM 288 N ALA A 19 -6.442 4.935 1.622 1.00 0.00 N ATOM 289 CA ALA A 19 -5.534 4.547 2.685 1.00 0.00 C ATOM 290 C ALA A 19 -4.413 3.676 2.137 1.00 0.00 C ATOM 291 O ALA A 19 -3.243 3.877 2.465 1.00 0.00 O ATOM 292 CB ALA A 19 -6.287 3.812 3.776 1.00 0.00 C ATOM 0 H ALA A 19 -7.396 4.594 1.740 1.00 0.00 H new ATOM 0 HA ALA A 19 -5.093 5.449 3.111 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -5.594 3.526 4.567 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -7.059 4.463 4.187 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -6.750 2.918 3.359 1.00 0.00 H new ATOM 298 N TYR A 20 -4.778 2.720 1.289 1.00 0.00 N ATOM 299 CA TYR A 20 -3.797 1.852 0.651 1.00 0.00 C ATOM 300 C TYR A 20 -2.850 2.657 -0.217 1.00 0.00 C ATOM 301 O TYR A 20 -1.648 2.439 -0.187 1.00 0.00 O ATOM 302 CB TYR A 20 -4.473 0.778 -0.200 1.00 0.00 C ATOM 303 CG TYR A 20 -3.508 0.030 -1.101 1.00 0.00 C ATOM 304 CD1 TYR A 20 -3.501 0.250 -2.472 1.00 0.00 C ATOM 305 CD2 TYR A 20 -2.600 -0.884 -0.580 1.00 0.00 C ATOM 306 CE1 TYR A 20 -2.623 -0.422 -3.300 1.00 0.00 C ATOM 307 CE2 TYR A 20 -1.717 -1.559 -1.403 1.00 0.00 C ATOM 308 CZ TYR A 20 -1.733 -1.325 -2.759 1.00 0.00 C ATOM 309 OH TYR A 20 -0.856 -1.999 -3.580 1.00 0.00 O ATOM 0 H TYR A 20 -5.745 2.527 1.028 1.00 0.00 H new ATOM 0 HA TYR A 20 -3.233 1.365 1.446 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -4.973 0.066 0.456 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -5.245 1.243 -0.813 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -4.195 0.959 -2.899 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -2.584 -1.070 0.484 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -2.634 -0.241 -4.365 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -1.018 -2.267 -0.983 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.297 -2.597 -3.041 1.00 0.00 H new ATOM 319 N GLU A 21 -3.396 3.586 -0.987 1.00 0.00 N ATOM 320 CA GLU A 21 -2.586 4.418 -1.866 1.00 0.00 C ATOM 321 C GLU A 21 -1.590 5.245 -1.059 1.00 0.00 C ATOM 322 O GLU A 21 -0.507 5.576 -1.540 1.00 0.00 O ATOM 323 CB GLU A 21 -3.469 5.339 -2.714 1.00 0.00 C ATOM 324 CG GLU A 21 -4.366 4.610 -3.708 1.00 0.00 C ATOM 325 CD GLU A 21 -5.102 5.559 -4.628 1.00 0.00 C ATOM 326 OE1 GLU A 21 -6.138 6.119 -4.213 1.00 0.00 O ATOM 327 OE2 GLU A 21 -4.647 5.748 -5.776 1.00 0.00 O ATOM 0 H GLU A 21 -4.396 3.783 -1.022 1.00 0.00 H new ATOM 0 HA GLU A 21 -2.033 3.758 -2.534 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -4.093 5.936 -2.050 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -2.830 6.033 -3.260 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -3.762 3.926 -4.304 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -5.089 4.003 -3.163 1.00 0.00 H new ATOM 334 N LYS A 22 -1.955 5.565 0.176 1.00 0.00 N ATOM 335 CA LYS A 22 -1.066 6.295 1.065 1.00 0.00 C ATOM 336 C LYS A 22 0.018 5.365 1.600 1.00 0.00 C ATOM 337 O LYS A 22 1.190 5.743 1.692 1.00 0.00 O ATOM 338 CB LYS A 22 -1.857 6.918 2.217 1.00 0.00 C ATOM 339 CG LYS A 22 -1.018 7.788 3.142 1.00 0.00 C ATOM 340 CD LYS A 22 -0.405 8.975 2.409 1.00 0.00 C ATOM 341 CE LYS A 22 -1.466 9.907 1.839 1.00 0.00 C ATOM 342 NZ LYS A 22 -2.334 10.482 2.901 1.00 0.00 N ATOM 0 H LYS A 22 -2.860 5.330 0.583 1.00 0.00 H new ATOM 0 HA LYS A 22 -0.590 7.099 0.504 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -2.667 7.519 1.805 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -2.317 6.121 2.802 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -1.639 8.149 3.962 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -0.224 7.186 3.585 1.00 0.00 H new ATOM 0 HD2 LYS A 22 0.236 9.531 3.093 1.00 0.00 H new ATOM 0 HD3 LYS A 22 0.230 8.613 1.601 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -0.982 10.715 1.290 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -2.082 9.361 1.124 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -2.927 11.234 2.495 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -2.942 9.736 3.294 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -1.741 10.879 3.657 1.00 0.00 H new ATOM 356 N GLU A 23 -0.380 4.141 1.937 1.00 0.00 N ATOM 357 CA GLU A 23 0.561 3.120 2.380 1.00 0.00 C ATOM 358 C GLU A 23 1.485 2.739 1.231 1.00 0.00 C ATOM 359 O GLU A 23 2.674 2.484 1.421 1.00 0.00 O ATOM 360 CB GLU A 23 -0.184 1.873 2.870 1.00 0.00 C ATOM 361 CG GLU A 23 -1.098 2.117 4.061 1.00 0.00 C ATOM 362 CD GLU A 23 -0.352 2.638 5.266 1.00 0.00 C ATOM 363 OE1 GLU A 23 -0.441 3.851 5.541 1.00 0.00 O ATOM 364 OE2 GLU A 23 0.333 1.839 5.937 1.00 0.00 O ATOM 0 H GLU A 23 -1.352 3.833 1.911 1.00 0.00 H new ATOM 0 HA GLU A 23 1.147 3.525 3.205 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -0.777 1.472 2.048 1.00 0.00 H new ATOM 0 HB3 GLU A 23 0.546 1.110 3.138 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -1.872 2.831 3.780 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -1.602 1.187 4.324 1.00 0.00 H new ATOM 371 N LEU A 24 0.914 2.704 0.037 1.00 0.00 N ATOM 372 CA LEU A 24 1.649 2.380 -1.172 1.00 0.00 C ATOM 373 C LEU A 24 2.692 3.449 -1.447 1.00 0.00 C ATOM 374 O LEU A 24 3.806 3.146 -1.860 1.00 0.00 O ATOM 375 CB LEU A 24 0.692 2.263 -2.361 1.00 0.00 C ATOM 376 CG LEU A 24 1.319 1.721 -3.647 1.00 0.00 C ATOM 377 CD1 LEU A 24 1.818 0.298 -3.448 1.00 0.00 C ATOM 378 CD2 LEU A 24 0.316 1.784 -4.784 1.00 0.00 C ATOM 0 H LEU A 24 -0.075 2.900 -0.119 1.00 0.00 H new ATOM 0 HA LEU A 24 2.150 1.422 -1.031 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.137 1.614 -2.078 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.271 3.247 -2.567 1.00 0.00 H new ATOM 0 HG LEU A 24 2.176 2.344 -3.903 1.00 0.00 H new ATOM 0 HD11 LEU A 24 2.260 -0.066 -4.376 1.00 0.00 H new ATOM 0 HD12 LEU A 24 2.569 0.283 -2.658 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.983 -0.344 -3.167 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.773 1.396 -5.694 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.558 1.183 -4.532 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.011 2.818 -4.944 1.00 0.00 H new ATOM 390 N ALA A 25 2.321 4.698 -1.202 1.00 0.00 N ATOM 391 CA ALA A 25 3.241 5.810 -1.353 1.00 0.00 C ATOM 392 C ALA A 25 4.427 5.649 -0.415 1.00 0.00 C ATOM 393 O ALA A 25 5.571 5.912 -0.787 1.00 0.00 O ATOM 394 CB ALA A 25 2.524 7.118 -1.082 1.00 0.00 C ATOM 0 H ALA A 25 1.385 4.964 -0.897 1.00 0.00 H new ATOM 0 HA ALA A 25 3.613 5.821 -2.377 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.223 7.947 -1.198 1.00 0.00 H new ATOM 0 HB2 ALA A 25 1.702 7.235 -1.788 1.00 0.00 H new ATOM 0 HB3 ALA A 25 2.131 7.114 -0.065 1.00 0.00 H new ATOM 400 N ALA A 26 4.145 5.193 0.798 1.00 0.00 N ATOM 401 CA ALA A 26 5.184 4.935 1.780 1.00 0.00 C ATOM 402 C ALA A 26 6.071 3.789 1.319 1.00 0.00 C ATOM 403 O ALA A 26 7.299 3.850 1.420 1.00 0.00 O ATOM 404 CB ALA A 26 4.565 4.617 3.131 1.00 0.00 C ATOM 0 H ALA A 26 3.199 4.994 1.125 1.00 0.00 H new ATOM 0 HA ALA A 26 5.798 5.830 1.883 1.00 0.00 H new ATOM 0 HB1 ALA A 26 5.355 4.426 3.857 1.00 0.00 H new ATOM 0 HB2 ALA A 26 3.963 5.463 3.464 1.00 0.00 H new ATOM 0 HB3 ALA A 26 3.932 3.734 3.042 1.00 0.00 H new ATOM 410 N TYR A 27 5.434 2.750 0.798 1.00 0.00 N ATOM 411 CA TYR A 27 6.137 1.581 0.306 1.00 0.00 C ATOM 412 C TYR A 27 7.007 1.921 -0.895 1.00 0.00 C ATOM 413 O TYR A 27 8.192 1.602 -0.913 1.00 0.00 O ATOM 414 CB TYR A 27 5.142 0.477 -0.057 1.00 0.00 C ATOM 415 CG TYR A 27 5.771 -0.672 -0.802 1.00 0.00 C ATOM 416 CD1 TYR A 27 6.556 -1.600 -0.143 1.00 0.00 C ATOM 417 CD2 TYR A 27 5.589 -0.816 -2.169 1.00 0.00 C ATOM 418 CE1 TYR A 27 7.144 -2.648 -0.823 1.00 0.00 C ATOM 419 CE2 TYR A 27 6.169 -1.861 -2.860 1.00 0.00 C ATOM 420 CZ TYR A 27 6.948 -2.775 -2.182 1.00 0.00 C ATOM 421 OH TYR A 27 7.527 -3.823 -2.862 1.00 0.00 O ATOM 0 H TYR A 27 4.420 2.697 0.706 1.00 0.00 H new ATOM 0 HA TYR A 27 6.790 1.224 1.103 1.00 0.00 H new ATOM 0 HB2 TYR A 27 4.680 0.100 0.855 1.00 0.00 H new ATOM 0 HB3 TYR A 27 4.344 0.902 -0.666 1.00 0.00 H new ATOM 0 HD1 TYR A 27 6.712 -1.504 0.921 1.00 0.00 H new ATOM 0 HD2 TYR A 27 4.983 -0.098 -2.702 1.00 0.00 H new ATOM 0 HE1 TYR A 27 7.754 -3.365 -0.293 1.00 0.00 H new ATOM 0 HE2 TYR A 27 6.014 -1.962 -3.924 1.00 0.00 H new ATOM 0 HH TYR A 27 7.290 -3.768 -3.811 1.00 0.00 H new ATOM 431 N GLU A 28 6.422 2.571 -1.896 1.00 0.00 N ATOM 432 CA GLU A 28 7.148 2.897 -3.117 1.00 0.00 C ATOM 433 C GLU A 28 8.289 3.865 -2.830 1.00 0.00 C ATOM 434 O GLU A 28 9.263 3.930 -3.580 1.00 0.00 O ATOM 435 CB GLU A 28 6.215 3.477 -4.183 1.00 0.00 C ATOM 436 CG GLU A 28 5.181 2.484 -4.704 1.00 0.00 C ATOM 437 CD GLU A 28 4.385 3.029 -5.868 1.00 0.00 C ATOM 438 OE1 GLU A 28 3.862 4.156 -5.764 1.00 0.00 O ATOM 439 OE2 GLU A 28 4.273 2.329 -6.896 1.00 0.00 O ATOM 0 H GLU A 28 5.450 2.881 -1.885 1.00 0.00 H new ATOM 0 HA GLU A 28 7.569 1.969 -3.504 1.00 0.00 H new ATOM 0 HB2 GLU A 28 5.697 4.342 -3.768 1.00 0.00 H new ATOM 0 HB3 GLU A 28 6.814 3.836 -5.020 1.00 0.00 H new ATOM 0 HG2 GLU A 28 5.685 1.568 -5.011 1.00 0.00 H new ATOM 0 HG3 GLU A 28 4.500 2.217 -3.896 1.00 0.00 H new ATOM 446 N LYS A 29 8.166 4.616 -1.742 1.00 0.00 N ATOM 447 CA LYS A 29 9.230 5.509 -1.313 1.00 0.00 C ATOM 448 C LYS A 29 10.452 4.687 -0.918 1.00 0.00 C ATOM 449 O LYS A 29 11.558 4.915 -1.414 1.00 0.00 O ATOM 450 CB LYS A 29 8.768 6.371 -0.133 1.00 0.00 C ATOM 451 CG LYS A 29 9.734 7.493 0.232 1.00 0.00 C ATOM 452 CD LYS A 29 9.887 8.507 -0.899 1.00 0.00 C ATOM 453 CE LYS A 29 10.820 9.647 -0.510 1.00 0.00 C ATOM 454 NZ LYS A 29 12.209 9.177 -0.265 1.00 0.00 N ATOM 0 H LYS A 29 7.340 4.623 -1.143 1.00 0.00 H new ATOM 0 HA LYS A 29 9.490 6.173 -2.137 1.00 0.00 H new ATOM 0 HB2 LYS A 29 7.797 6.805 -0.372 1.00 0.00 H new ATOM 0 HB3 LYS A 29 8.626 5.731 0.738 1.00 0.00 H new ATOM 0 HG2 LYS A 29 9.378 8.001 1.128 1.00 0.00 H new ATOM 0 HG3 LYS A 29 10.709 7.068 0.472 1.00 0.00 H new ATOM 0 HD2 LYS A 29 10.274 8.007 -1.787 1.00 0.00 H new ATOM 0 HD3 LYS A 29 8.909 8.910 -1.161 1.00 0.00 H new ATOM 0 HE2 LYS A 29 10.826 10.396 -1.302 1.00 0.00 H new ATOM 0 HE3 LYS A 29 10.440 10.135 0.387 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 12.839 9.997 -0.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 12.233 8.602 0.601 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 12.528 8.602 -1.071 1.00 0.00 H new ATOM 468 N GLU A 30 10.233 3.720 -0.033 1.00 0.00 N ATOM 469 CA GLU A 30 11.296 2.825 0.405 1.00 0.00 C ATOM 470 C GLU A 30 11.737 1.910 -0.733 1.00 0.00 C ATOM 471 O GLU A 30 12.902 1.537 -0.828 1.00 0.00 O ATOM 472 CB GLU A 30 10.840 1.990 1.605 1.00 0.00 C ATOM 473 CG GLU A 30 10.510 2.816 2.837 1.00 0.00 C ATOM 474 CD GLU A 30 10.084 1.965 4.014 1.00 0.00 C ATOM 475 OE1 GLU A 30 8.885 1.975 4.362 1.00 0.00 O ATOM 476 OE2 GLU A 30 10.948 1.287 4.608 1.00 0.00 O ATOM 0 H GLU A 30 9.326 3.536 0.396 1.00 0.00 H new ATOM 0 HA GLU A 30 12.146 3.436 0.708 1.00 0.00 H new ATOM 0 HB2 GLU A 30 9.961 1.412 1.320 1.00 0.00 H new ATOM 0 HB3 GLU A 30 11.623 1.275 1.857 1.00 0.00 H new ATOM 0 HG2 GLU A 30 11.382 3.407 3.118 1.00 0.00 H new ATOM 0 HG3 GLU A 30 9.713 3.519 2.595 1.00 0.00 H new ATOM 483 N LEU A 31 10.791 1.556 -1.596 1.00 0.00 N ATOM 484 CA LEU A 31 11.070 0.688 -2.735 1.00 0.00 C ATOM 485 C LEU A 31 12.065 1.344 -3.681 1.00 0.00 C ATOM 486 O LEU A 31 12.970 0.691 -4.200 1.00 0.00 O ATOM 487 CB LEU A 31 9.782 0.357 -3.495 1.00 0.00 C ATOM 488 CG LEU A 31 9.936 -0.681 -4.603 1.00 0.00 C ATOM 489 CD1 LEU A 31 10.347 -2.019 -4.015 1.00 0.00 C ATOM 490 CD2 LEU A 31 8.644 -0.812 -5.389 1.00 0.00 C ATOM 0 H LEU A 31 9.819 1.858 -1.528 1.00 0.00 H new ATOM 0 HA LEU A 31 11.501 -0.236 -2.350 1.00 0.00 H new ATOM 0 HB2 LEU A 31 9.039 -0.002 -2.782 1.00 0.00 H new ATOM 0 HB3 LEU A 31 9.388 1.276 -3.930 1.00 0.00 H new ATOM 0 HG LEU A 31 10.718 -0.351 -5.287 1.00 0.00 H new ATOM 0 HD11 LEU A 31 10.454 -2.751 -4.816 1.00 0.00 H new ATOM 0 HD12 LEU A 31 11.298 -1.911 -3.494 1.00 0.00 H new ATOM 0 HD13 LEU A 31 9.585 -2.357 -3.313 1.00 0.00 H new ATOM 0 HD21 LEU A 31 8.770 -1.556 -6.175 1.00 0.00 H new ATOM 0 HD22 LEU A 31 7.841 -1.123 -4.720 1.00 0.00 H new ATOM 0 HD23 LEU A 31 8.391 0.149 -5.836 1.00 0.00 H new ATOM 502 N ALA A 32 11.892 2.639 -3.899 1.00 0.00 N ATOM 503 CA ALA A 32 12.793 3.401 -4.746 1.00 0.00 C ATOM 504 C ALA A 32 14.204 3.416 -4.171 1.00 0.00 C ATOM 505 O ALA A 32 15.186 3.372 -4.910 1.00 0.00 O ATOM 506 CB ALA A 32 12.274 4.816 -4.914 1.00 0.00 C ATOM 0 H ALA A 32 11.130 3.186 -3.497 1.00 0.00 H new ATOM 0 HA ALA A 32 12.835 2.920 -5.723 1.00 0.00 H new ATOM 0 HB1 ALA A 32 12.956 5.380 -5.550 1.00 0.00 H new ATOM 0 HB2 ALA A 32 11.286 4.789 -5.374 1.00 0.00 H new ATOM 0 HB3 ALA A 32 12.207 5.297 -3.938 1.00 0.00 H new ATOM 512 N ALA A 33 14.297 3.464 -2.850 1.00 0.00 N ATOM 513 CA ALA A 33 15.585 3.480 -2.173 1.00 0.00 C ATOM 514 C ALA A 33 16.176 2.075 -2.078 1.00 0.00 C ATOM 515 O ALA A 33 17.378 1.906 -1.865 1.00 0.00 O ATOM 516 CB ALA A 33 15.431 4.087 -0.790 1.00 0.00 C ATOM 0 H ALA A 33 13.492 3.493 -2.224 1.00 0.00 H new ATOM 0 HA ALA A 33 16.274 4.090 -2.757 1.00 0.00 H new ATOM 0 HB1 ALA A 33 16.398 4.097 -0.287 1.00 0.00 H new ATOM 0 HB2 ALA A 33 15.058 5.107 -0.880 1.00 0.00 H new ATOM 0 HB3 ALA A 33 14.726 3.493 -0.209 1.00 0.00 H new ATOM 522 N TYR A 34 15.323 1.073 -2.238 1.00 0.00 N ATOM 523 CA TYR A 34 15.741 -0.320 -2.173 1.00 0.00 C ATOM 524 C TYR A 34 16.549 -0.694 -3.410 1.00 0.00 C ATOM 525 O TYR A 34 16.055 -0.622 -4.536 1.00 0.00 O ATOM 526 CB TYR A 34 14.510 -1.224 -2.046 1.00 0.00 C ATOM 527 CG TYR A 34 14.825 -2.699 -1.970 1.00 0.00 C ATOM 528 CD1 TYR A 34 14.520 -3.549 -3.023 1.00 0.00 C ATOM 529 CD2 TYR A 34 15.422 -3.241 -0.841 1.00 0.00 C ATOM 530 CE1 TYR A 34 14.799 -4.900 -2.954 1.00 0.00 C ATOM 531 CE2 TYR A 34 15.707 -4.590 -0.765 1.00 0.00 C ATOM 532 CZ TYR A 34 15.392 -5.414 -1.823 1.00 0.00 C ATOM 533 OH TYR A 34 15.674 -6.760 -1.750 1.00 0.00 O ATOM 0 H TYR A 34 14.327 1.202 -2.416 1.00 0.00 H new ATOM 0 HA TYR A 34 16.375 -0.458 -1.297 1.00 0.00 H new ATOM 0 HB2 TYR A 34 13.954 -0.937 -1.153 1.00 0.00 H new ATOM 0 HB3 TYR A 34 13.855 -1.048 -2.900 1.00 0.00 H new ATOM 0 HD1 TYR A 34 14.056 -3.148 -3.912 1.00 0.00 H new ATOM 0 HD2 TYR A 34 15.668 -2.598 -0.009 1.00 0.00 H new ATOM 0 HE1 TYR A 34 14.554 -5.549 -3.782 1.00 0.00 H new ATOM 0 HE2 TYR A 34 16.174 -4.997 0.119 1.00 0.00 H new ATOM 0 HH TYR A 34 16.092 -6.960 -0.887 1.00 0.00 H new