USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=7 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+ 180:sc= 0 (180deg=0) 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+ 171:sc= -0.0149 (180deg=-0.139) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.00951 USER MOD Single : A 16 LYS NZ :NH3+ -161:sc= -0.0572 (180deg=-0.391) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 167:sc= -0.0475 (180deg=-0.224) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 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 11.064 -3.345 2.266 1.00 0.00 N ATOM 22 CA PRO A 2 9.902 -2.621 2.783 1.00 0.00 C ATOM 23 C PRO A 2 8.636 -3.471 2.751 1.00 0.00 C ATOM 24 O PRO A 2 8.431 -4.271 1.835 1.00 0.00 O ATOM 25 CB PRO A 2 9.777 -1.413 1.852 1.00 0.00 C ATOM 26 CG PRO A 2 10.506 -1.777 0.604 1.00 0.00 C ATOM 27 CD PRO A 2 11.537 -2.811 0.976 1.00 0.00 C ATOM 0 HA PRO A 2 10.027 -2.341 3.829 1.00 0.00 H new ATOM 0 HB2 PRO A 2 8.731 -1.190 1.642 1.00 0.00 H new ATOM 0 HB3 PRO A 2 10.207 -0.522 2.309 1.00 0.00 H new ATOM 0 HG2 PRO A 2 9.817 -2.172 -0.143 1.00 0.00 H new ATOM 0 HG3 PRO A 2 10.982 -0.899 0.166 1.00 0.00 H new ATOM 0 HD2 PRO A 2 11.605 -3.595 0.222 1.00 0.00 H new ATOM 0 HD3 PRO A 2 12.529 -2.369 1.068 1.00 0.00 H new ATOM 35 N LYS A 3 7.793 -3.295 3.758 1.00 0.00 N ATOM 36 CA LYS A 3 6.577 -4.087 3.888 1.00 0.00 C ATOM 37 C LYS A 3 5.461 -3.519 3.013 1.00 0.00 C ATOM 38 O LYS A 3 5.083 -2.352 3.143 1.00 0.00 O ATOM 39 CB LYS A 3 6.127 -4.149 5.356 1.00 0.00 C ATOM 40 CG LYS A 3 5.933 -2.783 5.998 1.00 0.00 C ATOM 41 CD LYS A 3 5.323 -2.894 7.384 1.00 0.00 C ATOM 42 CE LYS A 3 5.010 -1.522 7.956 1.00 0.00 C ATOM 43 NZ LYS A 3 4.414 -1.602 9.315 1.00 0.00 N ATOM 0 H LYS A 3 7.929 -2.608 4.500 1.00 0.00 H new ATOM 0 HA LYS A 3 6.795 -5.100 3.549 1.00 0.00 H new ATOM 0 HB2 LYS A 3 5.191 -4.704 5.416 1.00 0.00 H new ATOM 0 HB3 LYS A 3 6.867 -4.708 5.930 1.00 0.00 H new ATOM 0 HG2 LYS A 3 6.894 -2.272 6.063 1.00 0.00 H new ATOM 0 HG3 LYS A 3 5.289 -2.172 5.365 1.00 0.00 H new ATOM 0 HD2 LYS A 3 4.410 -3.488 7.336 1.00 0.00 H new ATOM 0 HD3 LYS A 3 6.011 -3.419 8.046 1.00 0.00 H new ATOM 0 HE2 LYS A 3 5.924 -0.930 7.997 1.00 0.00 H new ATOM 0 HE3 LYS A 3 4.322 -1.001 7.290 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 4.217 -0.643 9.665 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 3.527 -2.144 9.274 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 5.080 -2.075 9.959 1.00 0.00 H new ATOM 57 N LYS A 4 4.932 -4.345 2.124 1.00 0.00 N ATOM 58 CA LYS A 4 3.873 -3.914 1.223 1.00 0.00 C ATOM 59 C LYS A 4 2.512 -4.179 1.852 1.00 0.00 C ATOM 60 O LYS A 4 2.198 -5.322 2.190 1.00 0.00 O ATOM 61 CB LYS A 4 3.966 -4.645 -0.124 1.00 0.00 C ATOM 62 CG LYS A 4 3.041 -4.071 -1.195 1.00 0.00 C ATOM 63 CD LYS A 4 3.058 -4.897 -2.473 1.00 0.00 C ATOM 64 CE LYS A 4 2.354 -6.236 -2.288 1.00 0.00 C ATOM 65 NZ LYS A 4 2.303 -7.019 -3.551 1.00 0.00 N ATOM 0 H LYS A 4 5.218 -5.317 2.007 1.00 0.00 H new ATOM 0 HA LYS A 4 3.993 -2.845 1.048 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.995 -4.600 -0.482 1.00 0.00 H new ATOM 0 HB3 LYS A 4 3.726 -5.698 0.026 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.023 -4.026 -0.807 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.341 -3.048 -1.422 1.00 0.00 H new ATOM 0 HD2 LYS A 4 2.573 -4.339 -3.274 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.089 -5.068 -2.782 1.00 0.00 H new ATOM 0 HE2 LYS A 4 2.872 -6.815 -1.523 1.00 0.00 H new ATOM 0 HE3 LYS A 4 1.340 -6.065 -1.926 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 1.816 -7.922 -3.380 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 1.786 -6.478 -4.274 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 3.271 -7.205 -3.883 1.00 0.00 H new ATOM 79 N PRO A 5 1.690 -3.132 2.033 1.00 0.00 N ATOM 80 CA PRO A 5 0.336 -3.287 2.570 1.00 0.00 C ATOM 81 C PRO A 5 -0.516 -4.187 1.684 1.00 0.00 C ATOM 82 O PRO A 5 -0.267 -4.304 0.484 1.00 0.00 O ATOM 83 CB PRO A 5 -0.219 -1.859 2.585 1.00 0.00 C ATOM 84 CG PRO A 5 0.652 -1.082 1.658 1.00 0.00 C ATOM 85 CD PRO A 5 2.007 -1.723 1.735 1.00 0.00 C ATOM 0 HA PRO A 5 0.333 -3.756 3.554 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -1.258 -1.839 2.256 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -0.194 -1.439 3.591 1.00 0.00 H new ATOM 0 HG2 PRO A 5 0.263 -1.111 0.640 1.00 0.00 H new ATOM 0 HG3 PRO A 5 0.698 -0.033 1.952 1.00 0.00 H new ATOM 0 HD2 PRO A 5 2.555 -1.622 0.798 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.622 -1.274 2.515 1.00 0.00 H new ATOM 93 N LYS A 6 -1.498 -4.838 2.280 1.00 0.00 N ATOM 94 CA LYS A 6 -2.365 -5.740 1.541 1.00 0.00 C ATOM 95 C LYS A 6 -3.228 -4.975 0.549 1.00 0.00 C ATOM 96 O LYS A 6 -3.970 -4.070 0.924 1.00 0.00 O ATOM 97 CB LYS A 6 -3.230 -6.549 2.506 1.00 0.00 C ATOM 98 CG LYS A 6 -2.429 -7.563 3.303 1.00 0.00 C ATOM 99 CD LYS A 6 -3.293 -8.307 4.303 1.00 0.00 C ATOM 100 CE LYS A 6 -2.492 -9.372 5.031 1.00 0.00 C ATOM 101 NZ LYS A 6 -3.292 -10.061 6.076 1.00 0.00 N ATOM 0 H LYS A 6 -1.716 -4.760 3.273 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.741 -6.431 0.974 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -3.733 -5.869 3.193 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -4.007 -7.067 1.944 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -1.966 -8.277 2.621 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -1.621 -7.055 3.829 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.708 -7.603 5.024 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -4.135 -8.769 3.788 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -2.129 -10.106 4.312 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -1.616 -8.914 5.490 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -2.704 -10.779 6.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -3.618 -9.366 6.778 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -4.115 -10.521 5.636 1.00 0.00 H new ATOM 115 N LYS A 7 -3.093 -5.339 -0.719 1.00 0.00 N ATOM 116 CA LYS A 7 -3.822 -4.696 -1.804 1.00 0.00 C ATOM 117 C LYS A 7 -5.306 -5.054 -1.752 1.00 0.00 C ATOM 118 O LYS A 7 -5.684 -6.203 -1.987 1.00 0.00 O ATOM 119 CB LYS A 7 -3.221 -5.126 -3.152 1.00 0.00 C ATOM 120 CG LYS A 7 -3.899 -4.510 -4.365 1.00 0.00 C ATOM 121 CD LYS A 7 -3.268 -5.018 -5.654 1.00 0.00 C ATOM 122 CE LYS A 7 -3.988 -4.482 -6.883 1.00 0.00 C ATOM 123 NZ LYS A 7 -3.969 -2.998 -6.938 1.00 0.00 N ATOM 0 H LYS A 7 -2.474 -6.090 -1.025 1.00 0.00 H new ATOM 0 HA LYS A 7 -3.731 -3.615 -1.693 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -2.164 -4.859 -3.167 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -3.277 -6.212 -3.232 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.962 -4.752 -4.355 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.819 -3.424 -4.319 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.220 -4.721 -5.688 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.291 -6.108 -5.665 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.519 -4.884 -7.781 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.021 -4.831 -6.879 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.333 -2.680 -7.859 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.567 -2.615 -6.179 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -2.994 -2.659 -6.815 1.00 0.00 H new ATOM 137 N PRO A 8 -6.162 -4.076 -1.429 1.00 0.00 N ATOM 138 CA PRO A 8 -7.601 -4.271 -1.362 1.00 0.00 C ATOM 139 C PRO A 8 -8.291 -3.987 -2.693 1.00 0.00 C ATOM 140 O PRO A 8 -7.706 -3.383 -3.593 1.00 0.00 O ATOM 141 CB PRO A 8 -8.018 -3.244 -0.311 1.00 0.00 C ATOM 142 CG PRO A 8 -7.016 -2.141 -0.400 1.00 0.00 C ATOM 143 CD PRO A 8 -5.793 -2.693 -1.093 1.00 0.00 C ATOM 0 HA PRO A 8 -7.875 -5.299 -1.124 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -9.025 -2.874 -0.504 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -8.026 -3.686 0.686 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -7.424 -1.297 -0.956 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -6.760 -1.774 0.594 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -5.548 -2.118 -1.986 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -4.918 -2.661 -0.443 1.00 0.00 H new ATOM 184 N ALA A 12 -12.982 -4.354 0.175 1.00 0.00 N ATOM 185 CA ALA A 12 -12.798 -3.264 1.111 1.00 0.00 C ATOM 186 C ALA A 12 -13.494 -2.011 0.610 1.00 0.00 C ATOM 187 O ALA A 12 -14.008 -1.981 -0.510 1.00 0.00 O ATOM 188 CB ALA A 12 -11.317 -3.004 1.318 1.00 0.00 C ATOM 0 HA ALA A 12 -13.242 -3.542 2.067 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -11.187 -2.183 2.023 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -10.842 -3.901 1.714 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -10.857 -2.741 0.365 1.00 0.00 H new ATOM 194 N THR A 13 -13.518 -0.986 1.441 1.00 0.00 N ATOM 195 CA THR A 13 -14.126 0.279 1.073 1.00 0.00 C ATOM 196 C THR A 13 -13.190 1.076 0.166 1.00 0.00 C ATOM 197 O THR A 13 -11.973 0.888 0.213 1.00 0.00 O ATOM 198 CB THR A 13 -14.455 1.110 2.325 1.00 0.00 C ATOM 199 OG1 THR A 13 -13.262 1.330 3.092 1.00 0.00 O ATOM 200 CG2 THR A 13 -15.494 0.409 3.185 1.00 0.00 C ATOM 0 H THR A 13 -13.121 -1.005 2.380 1.00 0.00 H new ATOM 0 HA THR A 13 -15.051 0.064 0.537 1.00 0.00 H new ATOM 0 HB THR A 13 -14.863 2.068 2.002 1.00 0.00 H new ATOM 0 HG1 THR A 13 -13.477 1.861 3.887 1.00 0.00 H new ATOM 0 HG21 THR A 13 -15.709 1.017 4.064 1.00 0.00 H new ATOM 0 HG22 THR A 13 -16.408 0.268 2.609 1.00 0.00 H new ATOM 0 HG23 THR A 13 -15.111 -0.561 3.500 1.00 0.00 H new ATOM 208 N PRO A 14 -13.734 1.963 -0.687 1.00 0.00 N ATOM 209 CA PRO A 14 -12.916 2.864 -1.509 1.00 0.00 C ATOM 210 C PRO A 14 -11.989 3.718 -0.649 1.00 0.00 C ATOM 211 O PRO A 14 -10.909 4.122 -1.082 1.00 0.00 O ATOM 212 CB PRO A 14 -13.953 3.735 -2.222 1.00 0.00 C ATOM 213 CG PRO A 14 -15.179 2.901 -2.253 1.00 0.00 C ATOM 214 CD PRO A 14 -15.173 2.133 -0.956 1.00 0.00 C ATOM 0 HA PRO A 14 -12.262 2.326 -2.195 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -14.122 4.670 -1.687 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -13.626 3.998 -3.228 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -16.073 3.519 -2.340 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -15.174 2.226 -3.109 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -15.672 2.682 -0.158 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -15.683 1.174 -1.051 1.00 0.00 H new ATOM 222 N GLU A 15 -12.421 3.977 0.580 1.00 0.00 N ATOM 223 CA GLU A 15 -11.609 4.707 1.542 1.00 0.00 C ATOM 224 C GLU A 15 -10.371 3.899 1.912 1.00 0.00 C ATOM 225 O GLU A 15 -9.287 4.453 2.101 1.00 0.00 O ATOM 226 CB GLU A 15 -12.427 5.029 2.794 1.00 0.00 C ATOM 227 CG GLU A 15 -13.621 5.922 2.521 1.00 0.00 C ATOM 228 CD GLU A 15 -14.465 6.159 3.751 1.00 0.00 C ATOM 229 OE1 GLU A 15 -15.414 5.386 3.984 1.00 0.00 O ATOM 230 OE2 GLU A 15 -14.186 7.123 4.493 1.00 0.00 O ATOM 0 H GLU A 15 -13.334 3.690 0.933 1.00 0.00 H new ATOM 0 HA GLU A 15 -11.289 5.644 1.086 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -12.774 4.098 3.241 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -11.781 5.513 3.526 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -13.272 6.880 2.135 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -14.237 5.470 1.744 1.00 0.00 H new ATOM 237 N LYS A 16 -10.535 2.582 1.990 1.00 0.00 N ATOM 238 CA LYS A 16 -9.432 1.686 2.293 1.00 0.00 C ATOM 239 C LYS A 16 -8.445 1.676 1.135 1.00 0.00 C ATOM 240 O LYS A 16 -7.239 1.549 1.331 1.00 0.00 O ATOM 241 CB LYS A 16 -9.956 0.273 2.571 1.00 0.00 C ATOM 242 CG LYS A 16 -8.872 -0.739 2.914 1.00 0.00 C ATOM 243 CD LYS A 16 -8.157 -0.381 4.207 1.00 0.00 C ATOM 244 CE LYS A 16 -7.223 -1.494 4.655 1.00 0.00 C ATOM 245 NZ LYS A 16 -7.955 -2.757 4.943 1.00 0.00 N ATOM 0 H LYS A 16 -11.429 2.112 1.846 1.00 0.00 H new ATOM 0 HA LYS A 16 -8.919 2.040 3.187 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -10.669 0.318 3.394 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -10.502 -0.079 1.695 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -9.316 -1.730 3.006 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -8.149 -0.788 2.100 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -7.588 0.538 4.067 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -8.892 -0.185 4.988 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -6.478 -1.676 3.880 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -6.683 -1.177 5.547 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -7.363 -3.374 5.536 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -8.839 -2.539 5.445 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -8.174 -3.242 4.050 1.00 0.00 H new ATOM 259 N LEU A 17 -8.968 1.822 -0.075 1.00 0.00 N ATOM 260 CA LEU A 17 -8.124 1.947 -1.254 1.00 0.00 C ATOM 261 C LEU A 17 -7.302 3.224 -1.182 1.00 0.00 C ATOM 262 O LEU A 17 -6.113 3.219 -1.485 1.00 0.00 O ATOM 263 CB LEU A 17 -8.952 1.929 -2.545 1.00 0.00 C ATOM 264 CG LEU A 17 -9.181 0.549 -3.176 1.00 0.00 C ATOM 265 CD1 LEU A 17 -7.855 -0.106 -3.526 1.00 0.00 C ATOM 266 CD2 LEU A 17 -9.999 -0.347 -2.258 1.00 0.00 C ATOM 0 H LEU A 17 -9.970 1.857 -0.265 1.00 0.00 H new ATOM 0 HA LEU A 17 -7.454 1.088 -1.272 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -9.923 2.377 -2.337 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -8.458 2.565 -3.279 1.00 0.00 H new ATOM 0 HG LEU A 17 -9.749 0.690 -4.096 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -8.039 -1.083 -3.972 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -7.315 0.521 -4.236 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -7.259 -0.226 -2.622 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -10.145 -1.318 -2.732 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -9.471 -0.480 -1.314 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -10.969 0.114 -2.069 1.00 0.00 H new ATOM 278 N ALA A 18 -7.937 4.312 -0.760 1.00 0.00 N ATOM 279 CA ALA A 18 -7.245 5.579 -0.594 1.00 0.00 C ATOM 280 C ALA A 18 -6.156 5.452 0.462 1.00 0.00 C ATOM 281 O ALA A 18 -5.046 5.961 0.293 1.00 0.00 O ATOM 282 CB ALA A 18 -8.229 6.672 -0.217 1.00 0.00 C ATOM 0 H ALA A 18 -8.930 4.339 -0.527 1.00 0.00 H new ATOM 0 HA ALA A 18 -6.777 5.848 -1.541 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -7.696 7.615 -0.096 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -8.977 6.776 -1.003 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -8.722 6.411 0.720 1.00 0.00 H new ATOM 288 N ALA A 19 -6.485 4.758 1.546 1.00 0.00 N ATOM 289 CA ALA A 19 -5.524 4.473 2.600 1.00 0.00 C ATOM 290 C ALA A 19 -4.372 3.639 2.060 1.00 0.00 C ATOM 291 O ALA A 19 -3.203 3.908 2.355 1.00 0.00 O ATOM 292 CB ALA A 19 -6.203 3.753 3.749 1.00 0.00 C ATOM 0 H ALA A 19 -7.417 4.381 1.716 1.00 0.00 H new ATOM 0 HA ALA A 19 -5.123 5.418 2.968 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -5.472 3.546 4.531 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -6.998 4.380 4.152 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -6.627 2.815 3.391 1.00 0.00 H new ATOM 298 N TYR A 20 -4.712 2.635 1.259 1.00 0.00 N ATOM 299 CA TYR A 20 -3.719 1.777 0.636 1.00 0.00 C ATOM 300 C TYR A 20 -2.826 2.575 -0.290 1.00 0.00 C ATOM 301 O TYR A 20 -1.615 2.442 -0.241 1.00 0.00 O ATOM 302 CB TYR A 20 -4.388 0.647 -0.146 1.00 0.00 C ATOM 303 CG TYR A 20 -3.421 -0.178 -0.965 1.00 0.00 C ATOM 304 CD1 TYR A 20 -3.343 -0.025 -2.343 1.00 0.00 C ATOM 305 CD2 TYR A 20 -2.589 -1.107 -0.361 1.00 0.00 C ATOM 306 CE1 TYR A 20 -2.466 -0.780 -3.097 1.00 0.00 C ATOM 307 CE2 TYR A 20 -1.705 -1.866 -1.108 1.00 0.00 C ATOM 308 CZ TYR A 20 -1.649 -1.698 -2.474 1.00 0.00 C ATOM 309 OH TYR A 20 -0.775 -2.452 -3.222 1.00 0.00 O ATOM 0 H TYR A 20 -5.676 2.397 1.027 1.00 0.00 H new ATOM 0 HA TYR A 20 -3.111 1.344 1.430 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -4.910 -0.007 0.552 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -5.142 1.072 -0.809 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -3.979 0.697 -2.834 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -2.631 -1.241 0.710 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -2.421 -0.652 -4.168 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -1.063 -2.586 -0.623 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.271 -3.050 -2.632 1.00 0.00 H new ATOM 319 N GLU A 21 -3.429 3.409 -1.127 1.00 0.00 N ATOM 320 CA GLU A 21 -2.673 4.215 -2.075 1.00 0.00 C ATOM 321 C GLU A 21 -1.718 5.159 -1.350 1.00 0.00 C ATOM 322 O GLU A 21 -0.649 5.482 -1.866 1.00 0.00 O ATOM 323 CB GLU A 21 -3.616 5.008 -2.987 1.00 0.00 C ATOM 324 CG GLU A 21 -4.410 4.142 -3.959 1.00 0.00 C ATOM 325 CD GLU A 21 -5.315 4.955 -4.861 1.00 0.00 C ATOM 326 OE1 GLU A 21 -4.795 5.687 -5.729 1.00 0.00 O ATOM 327 OE2 GLU A 21 -6.548 4.858 -4.717 1.00 0.00 O ATOM 0 H GLU A 21 -4.439 3.545 -1.168 1.00 0.00 H new ATOM 0 HA GLU A 21 -2.082 3.538 -2.692 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -4.312 5.574 -2.369 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -3.032 5.732 -3.555 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -3.719 3.563 -4.571 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -5.011 3.428 -3.396 1.00 0.00 H new ATOM 334 N LYS A 22 -2.094 5.583 -0.149 1.00 0.00 N ATOM 335 CA LYS A 22 -1.232 6.433 0.657 1.00 0.00 C ATOM 336 C LYS A 22 -0.074 5.619 1.232 1.00 0.00 C ATOM 337 O LYS A 22 1.085 6.031 1.162 1.00 0.00 O ATOM 338 CB LYS A 22 -2.031 7.103 1.778 1.00 0.00 C ATOM 339 CG LYS A 22 -1.202 8.028 2.660 1.00 0.00 C ATOM 340 CD LYS A 22 -0.540 9.136 1.849 1.00 0.00 C ATOM 341 CE LYS A 22 0.283 10.067 2.726 1.00 0.00 C ATOM 342 NZ LYS A 22 1.348 9.341 3.469 1.00 0.00 N ATOM 0 H LYS A 22 -2.988 5.352 0.285 1.00 0.00 H new ATOM 0 HA LYS A 22 -0.821 7.215 0.019 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -2.848 7.674 1.337 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -2.482 6.331 2.401 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -1.840 8.469 3.426 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -0.437 7.449 3.177 1.00 0.00 H new ATOM 0 HD2 LYS A 22 0.102 8.694 1.087 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -1.305 9.711 1.327 1.00 0.00 H new ATOM 0 HE2 LYS A 22 0.737 10.841 2.107 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -0.374 10.571 3.435 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 2.016 10.026 3.876 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 0.918 8.781 4.233 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 1.855 8.707 2.818 1.00 0.00 H new ATOM 356 N GLU A 23 -0.394 4.450 1.779 1.00 0.00 N ATOM 357 CA GLU A 23 0.625 3.559 2.319 1.00 0.00 C ATOM 358 C GLU A 23 1.504 3.021 1.196 1.00 0.00 C ATOM 359 O GLU A 23 2.690 2.758 1.390 1.00 0.00 O ATOM 360 CB GLU A 23 -0.013 2.394 3.084 1.00 0.00 C ATOM 361 CG GLU A 23 -0.760 2.817 4.340 1.00 0.00 C ATOM 362 CD GLU A 23 -1.248 1.635 5.150 1.00 0.00 C ATOM 363 OE1 GLU A 23 -0.436 1.041 5.890 1.00 0.00 O ATOM 364 OE2 GLU A 23 -2.449 1.294 5.063 1.00 0.00 O ATOM 0 H GLU A 23 -1.348 4.099 1.859 1.00 0.00 H new ATOM 0 HA GLU A 23 1.240 4.132 3.013 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -0.703 1.871 2.421 1.00 0.00 H new ATOM 0 HB3 GLU A 23 0.766 1.683 3.358 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -0.106 3.432 4.958 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -1.611 3.438 4.061 1.00 0.00 H new ATOM 371 N LEU A 24 0.902 2.860 0.027 1.00 0.00 N ATOM 372 CA LEU A 24 1.606 2.401 -1.159 1.00 0.00 C ATOM 373 C LEU A 24 2.633 3.433 -1.591 1.00 0.00 C ATOM 374 O LEU A 24 3.750 3.087 -1.956 1.00 0.00 O ATOM 375 CB LEU A 24 0.618 2.135 -2.298 1.00 0.00 C ATOM 376 CG LEU A 24 1.212 1.433 -3.520 1.00 0.00 C ATOM 377 CD1 LEU A 24 1.746 0.057 -3.147 1.00 0.00 C ATOM 378 CD2 LEU A 24 0.171 1.320 -4.618 1.00 0.00 C ATOM 0 H LEU A 24 -0.090 3.044 -0.125 1.00 0.00 H new ATOM 0 HA LEU A 24 2.120 1.470 -0.918 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.202 1.529 -1.913 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.190 3.085 -2.616 1.00 0.00 H new ATOM 0 HG LEU A 24 2.045 2.031 -3.889 1.00 0.00 H new ATOM 0 HD11 LEU A 24 2.164 -0.423 -4.032 1.00 0.00 H new ATOM 0 HD12 LEU A 24 2.523 0.161 -2.390 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.934 -0.553 -2.752 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.607 0.818 -5.482 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.680 0.744 -4.255 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -0.163 2.317 -4.907 1.00 0.00 H new ATOM 390 N ALA A 25 2.248 4.702 -1.528 1.00 0.00 N ATOM 391 CA ALA A 25 3.144 5.791 -1.878 1.00 0.00 C ATOM 392 C ALA A 25 4.360 5.793 -0.962 1.00 0.00 C ATOM 393 O ALA A 25 5.493 5.983 -1.409 1.00 0.00 O ATOM 394 CB ALA A 25 2.410 7.117 -1.792 1.00 0.00 C ATOM 0 H ALA A 25 1.317 5.000 -1.236 1.00 0.00 H new ATOM 0 HA ALA A 25 3.487 5.648 -2.903 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.090 7.927 -2.056 1.00 0.00 H new ATOM 0 HB2 ALA A 25 1.567 7.111 -2.482 1.00 0.00 H new ATOM 0 HB3 ALA A 25 2.046 7.266 -0.776 1.00 0.00 H new ATOM 400 N ALA A 26 4.118 5.562 0.321 1.00 0.00 N ATOM 401 CA ALA A 26 5.191 5.474 1.295 1.00 0.00 C ATOM 402 C ALA A 26 6.045 4.237 1.039 1.00 0.00 C ATOM 403 O ALA A 26 7.270 4.267 1.180 1.00 0.00 O ATOM 404 CB ALA A 26 4.618 5.447 2.700 1.00 0.00 C ATOM 0 H ALA A 26 3.184 5.432 0.710 1.00 0.00 H new ATOM 0 HA ALA A 26 5.828 6.353 1.195 1.00 0.00 H new ATOM 0 HB1 ALA A 26 5.431 5.381 3.423 1.00 0.00 H new ATOM 0 HB2 ALA A 26 4.047 6.359 2.878 1.00 0.00 H new ATOM 0 HB3 ALA A 26 3.964 4.582 2.810 1.00 0.00 H new ATOM 410 N TYR A 27 5.384 3.152 0.660 1.00 0.00 N ATOM 411 CA TYR A 27 6.061 1.902 0.344 1.00 0.00 C ATOM 412 C TYR A 27 6.947 2.059 -0.886 1.00 0.00 C ATOM 413 O TYR A 27 8.120 1.685 -0.863 1.00 0.00 O ATOM 414 CB TYR A 27 5.035 0.786 0.121 1.00 0.00 C ATOM 415 CG TYR A 27 5.620 -0.463 -0.490 1.00 0.00 C ATOM 416 CD1 TYR A 27 6.301 -1.382 0.287 1.00 0.00 C ATOM 417 CD2 TYR A 27 5.494 -0.713 -1.847 1.00 0.00 C ATOM 418 CE1 TYR A 27 6.847 -2.522 -0.272 1.00 0.00 C ATOM 419 CE2 TYR A 27 6.033 -1.848 -2.417 1.00 0.00 C ATOM 420 CZ TYR A 27 6.709 -2.752 -1.624 1.00 0.00 C ATOM 421 OH TYR A 27 7.246 -3.888 -2.183 1.00 0.00 O ATOM 0 H TYR A 27 4.369 3.113 0.563 1.00 0.00 H new ATOM 0 HA TYR A 27 6.696 1.634 1.189 1.00 0.00 H new ATOM 0 HB2 TYR A 27 4.575 0.531 1.076 1.00 0.00 H new ATOM 0 HB3 TYR A 27 4.241 1.159 -0.526 1.00 0.00 H new ATOM 0 HD1 TYR A 27 6.408 -1.206 1.347 1.00 0.00 H new ATOM 0 HD2 TYR A 27 4.965 -0.007 -2.470 1.00 0.00 H new ATOM 0 HE1 TYR A 27 7.379 -3.229 0.347 1.00 0.00 H new ATOM 0 HE2 TYR A 27 5.926 -2.027 -3.477 1.00 0.00 H new ATOM 0 HH TYR A 27 7.059 -3.899 -3.145 1.00 0.00 H new ATOM 431 N GLU A 28 6.385 2.623 -1.952 1.00 0.00 N ATOM 432 CA GLU A 28 7.114 2.791 -3.204 1.00 0.00 C ATOM 433 C GLU A 28 8.326 3.689 -3.000 1.00 0.00 C ATOM 434 O GLU A 28 9.336 3.555 -3.690 1.00 0.00 O ATOM 435 CB GLU A 28 6.209 3.376 -4.298 1.00 0.00 C ATOM 436 CG GLU A 28 5.047 2.474 -4.701 1.00 0.00 C ATOM 437 CD GLU A 28 4.255 3.034 -5.867 1.00 0.00 C ATOM 438 OE1 GLU A 28 4.316 2.446 -6.969 1.00 0.00 O ATOM 439 OE2 GLU A 28 3.580 4.072 -5.700 1.00 0.00 O ATOM 0 H GLU A 28 5.427 2.971 -1.973 1.00 0.00 H new ATOM 0 HA GLU A 28 7.451 1.806 -3.526 1.00 0.00 H new ATOM 0 HB2 GLU A 28 5.810 4.329 -3.952 1.00 0.00 H new ATOM 0 HB3 GLU A 28 6.814 3.585 -5.180 1.00 0.00 H new ATOM 0 HG2 GLU A 28 5.431 1.489 -4.966 1.00 0.00 H new ATOM 0 HG3 GLU A 28 4.383 2.338 -3.847 1.00 0.00 H new ATOM 446 N LYS A 29 8.225 4.595 -2.037 1.00 0.00 N ATOM 447 CA LYS A 29 9.326 5.481 -1.701 1.00 0.00 C ATOM 448 C LYS A 29 10.506 4.668 -1.172 1.00 0.00 C ATOM 449 O LYS A 29 11.637 4.816 -1.642 1.00 0.00 O ATOM 450 CB LYS A 29 8.878 6.515 -0.668 1.00 0.00 C ATOM 451 CG LYS A 29 9.927 7.576 -0.368 1.00 0.00 C ATOM 452 CD LYS A 29 9.398 8.645 0.580 1.00 0.00 C ATOM 453 CE LYS A 29 8.180 9.355 0.004 1.00 0.00 C ATOM 454 NZ LYS A 29 7.683 10.433 0.897 1.00 0.00 N ATOM 0 H LYS A 29 7.386 4.734 -1.473 1.00 0.00 H new ATOM 0 HA LYS A 29 9.643 6.010 -2.600 1.00 0.00 H new ATOM 0 HB2 LYS A 29 7.972 7.004 -1.026 1.00 0.00 H new ATOM 0 HB3 LYS A 29 8.619 6.001 0.258 1.00 0.00 H new ATOM 0 HG2 LYS A 29 10.806 7.104 0.071 1.00 0.00 H new ATOM 0 HG3 LYS A 29 10.248 8.043 -1.299 1.00 0.00 H new ATOM 0 HD2 LYS A 29 9.135 8.188 1.534 1.00 0.00 H new ATOM 0 HD3 LYS A 29 10.183 9.374 0.781 1.00 0.00 H new ATOM 0 HE2 LYS A 29 8.435 9.779 -0.967 1.00 0.00 H new ATOM 0 HE3 LYS A 29 7.384 8.629 -0.164 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 6.854 10.888 0.464 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 7.415 10.026 1.816 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 8.432 11.141 1.037 1.00 0.00 H new ATOM 468 N GLU A 30 10.232 3.796 -0.206 1.00 0.00 N ATOM 469 CA GLU A 30 11.266 2.919 0.335 1.00 0.00 C ATOM 470 C GLU A 30 11.724 1.915 -0.713 1.00 0.00 C ATOM 471 O GLU A 30 12.894 1.533 -0.755 1.00 0.00 O ATOM 472 CB GLU A 30 10.783 2.166 1.577 1.00 0.00 C ATOM 473 CG GLU A 30 10.653 3.023 2.822 1.00 0.00 C ATOM 474 CD GLU A 30 10.473 2.187 4.071 1.00 0.00 C ATOM 475 OE1 GLU A 30 9.320 1.943 4.472 1.00 0.00 O ATOM 476 OE2 GLU A 30 11.491 1.764 4.655 1.00 0.00 O ATOM 0 H GLU A 30 9.311 3.678 0.216 1.00 0.00 H new ATOM 0 HA GLU A 30 12.102 3.556 0.622 1.00 0.00 H new ATOM 0 HB2 GLU A 30 9.815 1.715 1.359 1.00 0.00 H new ATOM 0 HB3 GLU A 30 11.476 1.350 1.784 1.00 0.00 H new ATOM 0 HG2 GLU A 30 11.541 3.646 2.928 1.00 0.00 H new ATOM 0 HG3 GLU A 30 9.803 3.696 2.711 1.00 0.00 H new ATOM 483 N LEU A 31 10.792 1.486 -1.553 1.00 0.00 N ATOM 484 CA LEU A 31 11.084 0.508 -2.592 1.00 0.00 C ATOM 485 C LEU A 31 12.073 1.077 -3.601 1.00 0.00 C ATOM 486 O LEU A 31 13.004 0.393 -4.026 1.00 0.00 O ATOM 487 CB LEU A 31 9.799 0.075 -3.302 1.00 0.00 C ATOM 488 CG LEU A 31 9.932 -1.168 -4.174 1.00 0.00 C ATOM 489 CD1 LEU A 31 10.286 -2.375 -3.321 1.00 0.00 C ATOM 490 CD2 LEU A 31 8.647 -1.412 -4.942 1.00 0.00 C ATOM 0 H LEU A 31 9.822 1.802 -1.535 1.00 0.00 H new ATOM 0 HA LEU A 31 11.532 -0.366 -2.119 1.00 0.00 H new ATOM 0 HB2 LEU A 31 9.030 -0.107 -2.551 1.00 0.00 H new ATOM 0 HB3 LEU A 31 9.449 0.900 -3.923 1.00 0.00 H new ATOM 0 HG LEU A 31 10.736 -1.008 -4.893 1.00 0.00 H new ATOM 0 HD11 LEU A 31 10.378 -3.256 -3.957 1.00 0.00 H new ATOM 0 HD12 LEU A 31 11.233 -2.195 -2.811 1.00 0.00 H new ATOM 0 HD13 LEU A 31 9.502 -2.541 -2.582 1.00 0.00 H new ATOM 0 HD21 LEU A 31 8.756 -2.303 -5.561 1.00 0.00 H new ATOM 0 HD22 LEU A 31 7.825 -1.556 -4.240 1.00 0.00 H new ATOM 0 HD23 LEU A 31 8.434 -0.553 -5.578 1.00 0.00 H new ATOM 502 N ALA A 32 11.869 2.332 -3.971 1.00 0.00 N ATOM 503 CA ALA A 32 12.771 3.022 -4.880 1.00 0.00 C ATOM 504 C ALA A 32 14.167 3.140 -4.276 1.00 0.00 C ATOM 505 O ALA A 32 15.170 3.028 -4.981 1.00 0.00 O ATOM 506 CB ALA A 32 12.216 4.393 -5.215 1.00 0.00 C ATOM 0 H ALA A 32 11.081 2.896 -3.653 1.00 0.00 H new ATOM 0 HA ALA A 32 12.853 2.440 -5.798 1.00 0.00 H new ATOM 0 HB1 ALA A 32 12.896 4.904 -5.896 1.00 0.00 H new ATOM 0 HB2 ALA A 32 11.241 4.285 -5.690 1.00 0.00 H new ATOM 0 HB3 ALA A 32 12.112 4.977 -4.300 1.00 0.00 H new ATOM 512 N ALA A 33 14.221 3.353 -2.966 1.00 0.00 N ATOM 513 CA ALA A 33 15.487 3.455 -2.256 1.00 0.00 C ATOM 514 C ALA A 33 16.151 2.088 -2.130 1.00 0.00 C ATOM 515 O ALA A 33 17.372 1.988 -2.002 1.00 0.00 O ATOM 516 CB ALA A 33 15.268 4.062 -0.884 1.00 0.00 C ATOM 0 H ALA A 33 13.398 3.459 -2.373 1.00 0.00 H new ATOM 0 HA ALA A 33 16.150 4.104 -2.828 1.00 0.00 H new ATOM 0 HB1 ALA A 33 16.222 4.134 -0.361 1.00 0.00 H new ATOM 0 HB2 ALA A 33 14.837 5.058 -0.991 1.00 0.00 H new ATOM 0 HB3 ALA A 33 14.587 3.432 -0.312 1.00 0.00 H new ATOM 522 N TYR A 34 15.334 1.044 -2.159 1.00 0.00 N ATOM 523 CA TYR A 34 15.820 -0.328 -2.088 1.00 0.00 C ATOM 524 C TYR A 34 16.570 -0.694 -3.364 1.00 0.00 C ATOM 525 O TYR A 34 17.621 -1.335 -3.321 1.00 0.00 O ATOM 526 CB TYR A 34 14.642 -1.285 -1.868 1.00 0.00 C ATOM 527 CG TYR A 34 15.023 -2.746 -1.856 1.00 0.00 C ATOM 528 CD1 TYR A 34 15.562 -3.331 -0.720 1.00 0.00 C ATOM 529 CD2 TYR A 34 14.837 -3.539 -2.979 1.00 0.00 C ATOM 530 CE1 TYR A 34 15.902 -4.670 -0.704 1.00 0.00 C ATOM 531 CE2 TYR A 34 15.178 -4.877 -2.972 1.00 0.00 C ATOM 532 CZ TYR A 34 15.709 -5.437 -1.833 1.00 0.00 C ATOM 533 OH TYR A 34 16.046 -6.771 -1.820 1.00 0.00 O ATOM 0 H TYR A 34 14.320 1.123 -2.232 1.00 0.00 H new ATOM 0 HA TYR A 34 16.510 -0.416 -1.248 1.00 0.00 H new ATOM 0 HB2 TYR A 34 14.161 -1.039 -0.921 1.00 0.00 H new ATOM 0 HB3 TYR A 34 13.904 -1.120 -2.653 1.00 0.00 H new ATOM 0 HD1 TYR A 34 15.718 -2.731 0.165 1.00 0.00 H new ATOM 0 HD2 TYR A 34 14.418 -3.102 -3.874 1.00 0.00 H new ATOM 0 HE1 TYR A 34 16.317 -5.114 0.189 1.00 0.00 H new ATOM 0 HE2 TYR A 34 15.029 -5.480 -3.855 1.00 0.00 H new ATOM 0 HH TYR A 34 15.846 -7.167 -2.694 1.00 0.00 H new