USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=10 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 Set 1.1: A 4 LYS NZ :NH3+ -111:sc= 0.647 (180deg=0) USER MOD Set 1.2: A 20 TYR OH : rot 130:sc= 0.579 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ -164:sc= -0.0605 (180deg=-0.372) USER MOD Single : A 7 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00923) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0011 USER MOD Single : A 16 LYS NZ :NH3+ -168:sc=-0.00614 (180deg=-0.181) USER MOD Single : A 22 LYS NZ :NH3+ -164:sc= -0.0355 (180deg=-0.296) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ -133:sc= -1.59 (180deg=-3.58!) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 21 N PRO A 2 11.296 -3.268 2.371 1.00 0.00 N ATOM 22 CA PRO A 2 9.995 -2.724 2.729 1.00 0.00 C ATOM 23 C PRO A 2 8.864 -3.712 2.479 1.00 0.00 C ATOM 24 O PRO A 2 8.927 -4.526 1.557 1.00 0.00 O ATOM 25 CB PRO A 2 9.855 -1.499 1.827 1.00 0.00 C ATOM 26 CG PRO A 2 10.832 -1.670 0.707 1.00 0.00 C ATOM 27 CD PRO A 2 11.714 -2.854 1.024 1.00 0.00 C ATOM 0 HA PRO A 2 9.932 -2.489 3.792 1.00 0.00 H new ATOM 0 HB2 PRO A 2 8.838 -1.416 1.443 1.00 0.00 H new ATOM 0 HB3 PRO A 2 10.061 -0.584 2.383 1.00 0.00 H new ATOM 0 HG2 PRO A 2 10.306 -1.829 -0.234 1.00 0.00 H new ATOM 0 HG3 PRO A 2 11.434 -0.769 0.587 1.00 0.00 H new ATOM 0 HD2 PRO A 2 11.577 -3.657 0.300 1.00 0.00 H new ATOM 0 HD3 PRO A 2 12.769 -2.581 1.001 1.00 0.00 H new ATOM 35 N LYS A 3 7.833 -3.640 3.304 1.00 0.00 N ATOM 36 CA LYS A 3 6.705 -4.552 3.185 1.00 0.00 C ATOM 37 C LYS A 3 5.600 -3.920 2.353 1.00 0.00 C ATOM 38 O LYS A 3 5.256 -2.754 2.546 1.00 0.00 O ATOM 39 CB LYS A 3 6.167 -4.928 4.571 1.00 0.00 C ATOM 40 CG LYS A 3 7.216 -5.526 5.500 1.00 0.00 C ATOM 41 CD LYS A 3 7.875 -6.769 4.912 1.00 0.00 C ATOM 42 CE LYS A 3 6.892 -7.920 4.761 1.00 0.00 C ATOM 43 NZ LYS A 3 7.558 -9.148 4.255 1.00 0.00 N ATOM 0 H LYS A 3 7.752 -2.962 4.062 1.00 0.00 H new ATOM 0 HA LYS A 3 7.049 -5.458 2.686 1.00 0.00 H new ATOM 0 HB2 LYS A 3 5.746 -4.039 5.040 1.00 0.00 H new ATOM 0 HB3 LYS A 3 5.352 -5.642 4.452 1.00 0.00 H new ATOM 0 HG2 LYS A 3 7.980 -4.778 5.709 1.00 0.00 H new ATOM 0 HG3 LYS A 3 6.751 -5.781 6.452 1.00 0.00 H new ATOM 0 HD2 LYS A 3 8.301 -6.527 3.939 1.00 0.00 H new ATOM 0 HD3 LYS A 3 8.700 -7.079 5.553 1.00 0.00 H new ATOM 0 HE2 LYS A 3 6.426 -8.129 5.724 1.00 0.00 H new ATOM 0 HE3 LYS A 3 6.094 -7.630 4.077 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 6.857 -9.911 4.165 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 7.981 -8.955 3.325 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 8.302 -9.439 4.921 1.00 0.00 H new ATOM 57 N LYS A 4 5.060 -4.684 1.418 1.00 0.00 N ATOM 58 CA LYS A 4 3.965 -4.217 0.583 1.00 0.00 C ATOM 59 C LYS A 4 2.636 -4.563 1.254 1.00 0.00 C ATOM 60 O LYS A 4 2.438 -5.701 1.668 1.00 0.00 O ATOM 61 CB LYS A 4 4.046 -4.871 -0.807 1.00 0.00 C ATOM 62 CG LYS A 4 2.939 -4.451 -1.768 1.00 0.00 C ATOM 63 CD LYS A 4 3.046 -5.201 -3.088 1.00 0.00 C ATOM 64 CE LYS A 4 1.846 -4.942 -3.995 1.00 0.00 C ATOM 65 NZ LYS A 4 1.774 -3.527 -4.449 1.00 0.00 N ATOM 0 H LYS A 4 5.364 -5.637 1.217 1.00 0.00 H new ATOM 0 HA LYS A 4 4.036 -3.136 0.461 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.010 -4.627 -1.254 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.015 -5.954 -0.688 1.00 0.00 H new ATOM 0 HG2 LYS A 4 1.967 -4.644 -1.314 1.00 0.00 H new ATOM 0 HG3 LYS A 4 2.999 -3.378 -1.950 1.00 0.00 H new ATOM 0 HD2 LYS A 4 3.959 -4.901 -3.602 1.00 0.00 H new ATOM 0 HD3 LYS A 4 3.127 -6.270 -2.891 1.00 0.00 H new ATOM 0 HE2 LYS A 4 1.903 -5.597 -4.864 1.00 0.00 H new ATOM 0 HE3 LYS A 4 0.930 -5.197 -3.463 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 0.957 -3.061 -4.005 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 2.646 -3.030 -4.177 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 1.668 -3.499 -5.483 1.00 0.00 H new ATOM 79 N PRO A 5 1.713 -3.600 1.387 1.00 0.00 N ATOM 80 CA PRO A 5 0.419 -3.852 2.016 1.00 0.00 C ATOM 81 C PRO A 5 -0.521 -4.621 1.094 1.00 0.00 C ATOM 82 O PRO A 5 -0.315 -4.672 -0.120 1.00 0.00 O ATOM 83 CB PRO A 5 -0.141 -2.451 2.302 1.00 0.00 C ATOM 84 CG PRO A 5 0.894 -1.472 1.851 1.00 0.00 C ATOM 85 CD PRO A 5 1.837 -2.207 0.940 1.00 0.00 C ATOM 0 HA PRO A 5 0.520 -4.465 2.912 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -1.079 -2.294 1.770 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -0.352 -2.329 3.364 1.00 0.00 H new ATOM 0 HG2 PRO A 5 0.430 -0.635 1.329 1.00 0.00 H new ATOM 0 HG3 PRO A 5 1.429 -1.058 2.705 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.557 -2.093 -0.107 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.859 -1.842 1.038 1.00 0.00 H new ATOM 93 N LYS A 6 -1.542 -5.225 1.676 1.00 0.00 N ATOM 94 CA LYS A 6 -2.534 -5.963 0.911 1.00 0.00 C ATOM 95 C LYS A 6 -3.493 -5.003 0.224 1.00 0.00 C ATOM 96 O LYS A 6 -4.086 -4.140 0.871 1.00 0.00 O ATOM 97 CB LYS A 6 -3.316 -6.909 1.826 1.00 0.00 C ATOM 98 CG LYS A 6 -2.452 -7.956 2.507 1.00 0.00 C ATOM 99 CD LYS A 6 -1.814 -8.898 1.500 1.00 0.00 C ATOM 100 CE LYS A 6 -0.892 -9.898 2.178 1.00 0.00 C ATOM 101 NZ LYS A 6 0.208 -9.230 2.923 1.00 0.00 N ATOM 0 H LYS A 6 -1.707 -5.219 2.683 1.00 0.00 H new ATOM 0 HA LYS A 6 -2.016 -6.550 0.153 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -3.828 -6.322 2.588 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -4.086 -7.412 1.241 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -1.673 -7.463 3.089 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -3.059 -8.529 3.208 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -2.593 -9.431 0.955 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -1.250 -8.321 0.767 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -1.471 -10.516 2.864 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -0.468 -10.566 1.428 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 0.953 -9.923 3.137 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 0.605 -8.463 2.343 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -0.163 -8.836 3.811 1.00 0.00 H new ATOM 115 N LYS A 7 -3.627 -5.149 -1.085 1.00 0.00 N ATOM 116 CA LYS A 7 -4.538 -4.317 -1.862 1.00 0.00 C ATOM 117 C LYS A 7 -5.968 -4.820 -1.692 1.00 0.00 C ATOM 118 O LYS A 7 -6.282 -5.947 -2.079 1.00 0.00 O ATOM 119 CB LYS A 7 -4.145 -4.338 -3.347 1.00 0.00 C ATOM 120 CG LYS A 7 -5.019 -3.465 -4.240 1.00 0.00 C ATOM 121 CD LYS A 7 -4.644 -3.644 -5.703 1.00 0.00 C ATOM 122 CE LYS A 7 -5.557 -2.851 -6.628 1.00 0.00 C ATOM 123 NZ LYS A 7 -5.375 -1.384 -6.477 1.00 0.00 N ATOM 0 H LYS A 7 -3.115 -5.838 -1.635 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.474 -3.291 -1.500 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.109 -4.011 -3.441 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -4.189 -5.366 -3.708 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -6.068 -3.723 -4.094 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.906 -2.419 -3.956 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.612 -3.327 -5.854 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -4.694 -4.701 -5.963 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.359 -3.135 -7.662 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -6.595 -3.110 -6.420 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -5.980 -0.887 -7.162 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.638 -1.099 -5.512 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -4.380 -1.138 -6.652 1.00 0.00 H new ATOM 137 N PRO A 8 -6.845 -4.009 -1.079 1.00 0.00 N ATOM 138 CA PRO A 8 -8.253 -4.362 -0.908 1.00 0.00 C ATOM 139 C PRO A 8 -8.973 -4.478 -2.246 1.00 0.00 C ATOM 140 O PRO A 8 -9.280 -3.473 -2.889 1.00 0.00 O ATOM 141 CB PRO A 8 -8.836 -3.207 -0.082 1.00 0.00 C ATOM 142 CG PRO A 8 -7.669 -2.451 0.450 1.00 0.00 C ATOM 143 CD PRO A 8 -6.529 -2.697 -0.494 1.00 0.00 C ATOM 0 HA PRO A 8 -8.370 -5.332 -0.425 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -9.467 -2.567 -0.698 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -9.459 -3.583 0.729 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -7.895 -1.387 0.515 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -7.417 -2.786 1.456 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.466 -1.922 -1.258 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -5.572 -2.710 0.027 1.00 0.00 H new ATOM 184 N ALA A 12 -14.364 -3.559 0.590 1.00 0.00 N ATOM 185 CA ALA A 12 -13.729 -2.321 1.010 1.00 0.00 C ATOM 186 C ALA A 12 -14.155 -1.158 0.132 1.00 0.00 C ATOM 187 O ALA A 12 -14.420 -1.327 -1.060 1.00 0.00 O ATOM 188 CB ALA A 12 -12.219 -2.470 0.988 1.00 0.00 C ATOM 0 HA ALA A 12 -14.050 -2.108 2.030 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -11.756 -1.535 1.305 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -11.922 -3.270 1.667 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -11.892 -2.712 -0.023 1.00 0.00 H new ATOM 194 N THR A 13 -14.212 0.018 0.731 1.00 0.00 N ATOM 195 CA THR A 13 -14.600 1.223 0.027 1.00 0.00 C ATOM 196 C THR A 13 -13.400 1.843 -0.685 1.00 0.00 C ATOM 197 O THR A 13 -12.255 1.541 -0.347 1.00 0.00 O ATOM 198 CB THR A 13 -15.193 2.248 1.008 1.00 0.00 C ATOM 199 OG1 THR A 13 -14.263 2.511 2.068 1.00 0.00 O ATOM 200 CG2 THR A 13 -16.501 1.740 1.586 1.00 0.00 C ATOM 0 H THR A 13 -13.991 0.163 1.716 1.00 0.00 H new ATOM 0 HA THR A 13 -15.352 0.952 -0.714 1.00 0.00 H new ATOM 0 HB THR A 13 -15.387 3.172 0.464 1.00 0.00 H new ATOM 0 HG1 THR A 13 -14.649 3.166 2.687 1.00 0.00 H new ATOM 0 HG21 THR A 13 -16.905 2.479 2.278 1.00 0.00 H new ATOM 0 HG22 THR A 13 -17.214 1.571 0.779 1.00 0.00 H new ATOM 0 HG23 THR A 13 -16.325 0.804 2.117 1.00 0.00 H new ATOM 208 N PRO A 14 -13.639 2.709 -1.687 1.00 0.00 N ATOM 209 CA PRO A 14 -12.567 3.462 -2.350 1.00 0.00 C ATOM 210 C PRO A 14 -11.712 4.236 -1.349 1.00 0.00 C ATOM 211 O PRO A 14 -10.518 4.439 -1.560 1.00 0.00 O ATOM 212 CB PRO A 14 -13.327 4.421 -3.267 1.00 0.00 C ATOM 213 CG PRO A 14 -14.608 3.728 -3.548 1.00 0.00 C ATOM 214 CD PRO A 14 -14.959 2.994 -2.281 1.00 0.00 C ATOM 0 HA PRO A 14 -11.870 2.813 -2.880 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -13.494 5.384 -2.784 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -12.772 4.617 -4.184 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -15.388 4.440 -3.817 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -14.504 3.037 -4.385 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -15.576 3.602 -1.620 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -15.516 2.079 -2.485 1.00 0.00 H new ATOM 222 N GLU A 15 -12.334 4.654 -0.253 1.00 0.00 N ATOM 223 CA GLU A 15 -11.633 5.360 0.810 1.00 0.00 C ATOM 224 C GLU A 15 -10.596 4.451 1.473 1.00 0.00 C ATOM 225 O GLU A 15 -9.536 4.909 1.908 1.00 0.00 O ATOM 226 CB GLU A 15 -12.628 5.874 1.851 1.00 0.00 C ATOM 227 CG GLU A 15 -11.985 6.713 2.935 1.00 0.00 C ATOM 228 CD GLU A 15 -12.960 7.101 4.018 1.00 0.00 C ATOM 229 OE1 GLU A 15 -13.529 8.210 3.943 1.00 0.00 O ATOM 230 OE2 GLU A 15 -13.160 6.298 4.952 1.00 0.00 O ATOM 0 H GLU A 15 -13.329 4.514 -0.078 1.00 0.00 H new ATOM 0 HA GLU A 15 -11.112 6.211 0.370 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -13.393 6.466 1.350 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -13.133 5.024 2.311 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -11.158 6.158 3.377 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -11.563 7.614 2.490 1.00 0.00 H new ATOM 237 N LYS A 16 -10.901 3.159 1.539 1.00 0.00 N ATOM 238 CA LYS A 16 -9.973 2.183 2.087 1.00 0.00 C ATOM 239 C LYS A 16 -8.815 1.982 1.115 1.00 0.00 C ATOM 240 O LYS A 16 -7.677 1.748 1.520 1.00 0.00 O ATOM 241 CB LYS A 16 -10.692 0.854 2.353 1.00 0.00 C ATOM 242 CG LYS A 16 -9.798 -0.230 2.946 1.00 0.00 C ATOM 243 CD LYS A 16 -9.308 0.144 4.337 1.00 0.00 C ATOM 244 CE LYS A 16 -8.436 -0.949 4.938 1.00 0.00 C ATOM 245 NZ LYS A 16 -9.176 -2.227 5.118 1.00 0.00 N ATOM 0 H LYS A 16 -11.786 2.766 1.219 1.00 0.00 H new ATOM 0 HA LYS A 16 -9.581 2.551 3.035 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -11.526 1.034 3.032 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -11.116 0.489 1.417 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -10.348 -1.170 2.994 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -8.943 -0.395 2.291 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -8.742 1.074 4.286 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -10.163 0.326 4.988 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -7.574 -1.119 4.293 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -8.052 -0.615 5.902 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -8.615 -2.873 5.709 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -10.088 -2.038 5.581 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -9.344 -2.665 4.190 1.00 0.00 H new ATOM 259 N LEU A 17 -9.119 2.088 -0.171 1.00 0.00 N ATOM 260 CA LEU A 17 -8.095 2.028 -1.204 1.00 0.00 C ATOM 261 C LEU A 17 -7.179 3.238 -1.111 1.00 0.00 C ATOM 262 O LEU A 17 -5.982 3.130 -1.351 1.00 0.00 O ATOM 263 CB LEU A 17 -8.712 1.938 -2.603 1.00 0.00 C ATOM 264 CG LEU A 17 -9.060 0.526 -3.098 1.00 0.00 C ATOM 265 CD1 LEU A 17 -7.828 -0.366 -3.084 1.00 0.00 C ATOM 266 CD2 LEU A 17 -10.177 -0.091 -2.268 1.00 0.00 C ATOM 0 H LEU A 17 -10.067 2.216 -0.524 1.00 0.00 H new ATOM 0 HA LEU A 17 -7.510 1.124 -1.038 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -9.621 2.540 -2.617 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -8.019 2.390 -3.313 1.00 0.00 H new ATOM 0 HG LEU A 17 -9.415 0.611 -4.125 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -8.096 -1.362 -3.438 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -7.064 0.058 -3.736 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -7.440 -0.434 -2.068 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -10.400 -1.090 -2.643 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -9.863 -0.157 -1.226 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -11.069 0.531 -2.339 1.00 0.00 H new ATOM 278 N ALA A 18 -7.744 4.384 -0.749 1.00 0.00 N ATOM 279 CA ALA A 18 -6.959 5.592 -0.549 1.00 0.00 C ATOM 280 C ALA A 18 -5.940 5.374 0.558 1.00 0.00 C ATOM 281 O ALA A 18 -4.788 5.804 0.460 1.00 0.00 O ATOM 282 CB ALA A 18 -7.866 6.761 -0.212 1.00 0.00 C ATOM 0 H ALA A 18 -8.745 4.500 -0.588 1.00 0.00 H new ATOM 0 HA ALA A 18 -6.428 5.823 -1.472 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -7.264 7.658 -0.065 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -8.568 6.925 -1.030 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -8.419 6.541 0.701 1.00 0.00 H new ATOM 288 N ALA A 19 -6.378 4.692 1.607 1.00 0.00 N ATOM 289 CA ALA A 19 -5.500 4.323 2.703 1.00 0.00 C ATOM 290 C ALA A 19 -4.382 3.414 2.210 1.00 0.00 C ATOM 291 O ALA A 19 -3.221 3.579 2.588 1.00 0.00 O ATOM 292 CB ALA A 19 -6.291 3.640 3.802 1.00 0.00 C ATOM 0 H ALA A 19 -7.343 4.382 1.720 1.00 0.00 H new ATOM 0 HA ALA A 19 -5.051 5.230 3.108 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -5.621 3.368 4.618 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -7.058 4.319 4.174 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -6.763 2.741 3.406 1.00 0.00 H new ATOM 298 N TYR A 20 -4.738 2.461 1.352 1.00 0.00 N ATOM 299 CA TYR A 20 -3.754 1.581 0.748 1.00 0.00 C ATOM 300 C TYR A 20 -2.785 2.374 -0.110 1.00 0.00 C ATOM 301 O TYR A 20 -1.581 2.158 -0.050 1.00 0.00 O ATOM 302 CB TYR A 20 -4.417 0.500 -0.107 1.00 0.00 C ATOM 303 CG TYR A 20 -3.419 -0.335 -0.878 1.00 0.00 C ATOM 304 CD1 TYR A 20 -2.685 -1.324 -0.245 1.00 0.00 C ATOM 305 CD2 TYR A 20 -3.202 -0.124 -2.233 1.00 0.00 C ATOM 306 CE1 TYR A 20 -1.762 -2.083 -0.938 1.00 0.00 C ATOM 307 CE2 TYR A 20 -2.280 -0.881 -2.936 1.00 0.00 C ATOM 308 CZ TYR A 20 -1.563 -1.859 -2.281 1.00 0.00 C ATOM 309 OH TYR A 20 -0.641 -2.618 -2.967 1.00 0.00 O ATOM 0 H TYR A 20 -5.700 2.282 1.063 1.00 0.00 H new ATOM 0 HA TYR A 20 -3.212 1.097 1.560 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -5.009 -0.152 0.535 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -5.107 0.970 -0.807 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -2.837 -1.505 0.809 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -3.762 0.643 -2.747 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -1.198 -2.850 -0.427 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -2.124 -0.706 -3.990 1.00 0.00 H new ATOM 0 HH TYR A 20 -1.053 -2.975 -3.781 1.00 0.00 H new ATOM 319 N GLU A 21 -3.318 3.290 -0.910 1.00 0.00 N ATOM 320 CA GLU A 21 -2.497 4.107 -1.791 1.00 0.00 C ATOM 321 C GLU A 21 -1.508 4.949 -0.990 1.00 0.00 C ATOM 322 O GLU A 21 -0.400 5.220 -1.454 1.00 0.00 O ATOM 323 CB GLU A 21 -3.363 5.014 -2.673 1.00 0.00 C ATOM 324 CG GLU A 21 -4.206 4.267 -3.703 1.00 0.00 C ATOM 325 CD GLU A 21 -4.879 5.197 -4.691 1.00 0.00 C ATOM 326 OE1 GLU A 21 -4.179 5.706 -5.598 1.00 0.00 O ATOM 327 OE2 GLU A 21 -6.104 5.418 -4.582 1.00 0.00 O ATOM 0 H GLU A 21 -4.318 3.485 -0.966 1.00 0.00 H new ATOM 0 HA GLU A 21 -1.938 3.430 -2.437 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -4.025 5.599 -2.034 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -2.716 5.721 -3.193 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -3.573 3.565 -4.245 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -4.966 3.679 -3.188 1.00 0.00 H new ATOM 334 N LYS A 22 -1.896 5.344 0.216 1.00 0.00 N ATOM 335 CA LYS A 22 -1.006 6.102 1.083 1.00 0.00 C ATOM 336 C LYS A 22 0.117 5.202 1.592 1.00 0.00 C ATOM 337 O LYS A 22 1.284 5.599 1.622 1.00 0.00 O ATOM 338 CB LYS A 22 -1.772 6.715 2.258 1.00 0.00 C ATOM 339 CG LYS A 22 -0.890 7.522 3.204 1.00 0.00 C ATOM 340 CD LYS A 22 -1.693 8.143 4.335 1.00 0.00 C ATOM 341 CE LYS A 22 -0.797 8.892 5.310 1.00 0.00 C ATOM 342 NZ LYS A 22 0.230 8.004 5.920 1.00 0.00 N ATOM 0 H LYS A 22 -2.816 5.153 0.613 1.00 0.00 H new ATOM 0 HA LYS A 22 -0.574 6.917 0.503 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -2.561 7.360 1.870 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -2.259 5.918 2.819 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -0.117 6.876 3.620 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -0.382 8.308 2.645 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -2.435 8.827 3.923 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.238 7.363 4.866 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -0.303 9.713 4.791 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -1.408 9.334 6.097 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 0.635 8.466 6.759 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -0.211 7.104 6.199 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 0.985 7.820 5.228 1.00 0.00 H new ATOM 356 N GLU A 23 -0.245 3.982 1.972 1.00 0.00 N ATOM 357 CA GLU A 23 0.735 2.991 2.393 1.00 0.00 C ATOM 358 C GLU A 23 1.604 2.579 1.212 1.00 0.00 C ATOM 359 O GLU A 23 2.797 2.324 1.360 1.00 0.00 O ATOM 360 CB GLU A 23 0.039 1.764 2.989 1.00 0.00 C ATOM 361 CG GLU A 23 -0.612 2.024 4.335 1.00 0.00 C ATOM 362 CD GLU A 23 0.390 2.442 5.390 1.00 0.00 C ATOM 363 OE1 GLU A 23 0.235 3.536 5.965 1.00 0.00 O ATOM 364 OE2 GLU A 23 1.343 1.676 5.645 1.00 0.00 O ATOM 0 H GLU A 23 -1.211 3.656 1.997 1.00 0.00 H new ATOM 0 HA GLU A 23 1.368 3.436 3.161 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -0.720 1.413 2.290 1.00 0.00 H new ATOM 0 HB3 GLU A 23 0.768 0.961 3.097 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -1.367 2.803 4.226 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -1.129 1.123 4.666 1.00 0.00 H new ATOM 371 N LEU A 24 0.987 2.529 0.041 1.00 0.00 N ATOM 372 CA LEU A 24 1.683 2.201 -1.191 1.00 0.00 C ATOM 373 C LEU A 24 2.716 3.271 -1.505 1.00 0.00 C ATOM 374 O LEU A 24 3.824 2.966 -1.934 1.00 0.00 O ATOM 375 CB LEU A 24 0.687 2.075 -2.350 1.00 0.00 C ATOM 376 CG LEU A 24 1.268 1.519 -3.650 1.00 0.00 C ATOM 377 CD1 LEU A 24 1.791 0.106 -3.441 1.00 0.00 C ATOM 378 CD2 LEU A 24 0.222 1.546 -4.752 1.00 0.00 C ATOM 0 H LEU A 24 -0.009 2.715 -0.080 1.00 0.00 H new ATOM 0 HA LEU A 24 2.190 1.245 -1.062 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.134 1.432 -2.034 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.263 3.058 -2.552 1.00 0.00 H new ATOM 0 HG LEU A 24 2.103 2.150 -3.953 1.00 0.00 H new ATOM 0 HD11 LEU A 24 2.201 -0.273 -4.378 1.00 0.00 H new ATOM 0 HD12 LEU A 24 2.572 0.116 -2.681 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.975 -0.539 -3.115 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.651 1.147 -5.671 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.633 0.938 -4.457 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -0.104 2.573 -4.920 1.00 0.00 H new ATOM 390 N ALA A 25 2.346 4.524 -1.271 1.00 0.00 N ATOM 391 CA ALA A 25 3.254 5.642 -1.470 1.00 0.00 C ATOM 392 C ALA A 25 4.458 5.518 -0.551 1.00 0.00 C ATOM 393 O ALA A 25 5.589 5.819 -0.943 1.00 0.00 O ATOM 394 CB ALA A 25 2.530 6.952 -1.220 1.00 0.00 C ATOM 0 H ALA A 25 1.418 4.790 -0.942 1.00 0.00 H new ATOM 0 HA ALA A 25 3.606 5.628 -2.501 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.219 7.783 -1.372 1.00 0.00 H new ATOM 0 HB2 ALA A 25 1.693 7.043 -1.913 1.00 0.00 H new ATOM 0 HB3 ALA A 25 2.157 6.972 -0.196 1.00 0.00 H new ATOM 400 N ALA A 26 4.206 5.059 0.667 1.00 0.00 N ATOM 401 CA ALA A 26 5.265 4.818 1.629 1.00 0.00 C ATOM 402 C ALA A 26 6.158 3.678 1.156 1.00 0.00 C ATOM 403 O ALA A 26 7.385 3.788 1.169 1.00 0.00 O ATOM 404 CB ALA A 26 4.673 4.503 2.991 1.00 0.00 C ATOM 0 H ALA A 26 3.270 4.846 1.011 1.00 0.00 H new ATOM 0 HA ALA A 26 5.873 5.718 1.716 1.00 0.00 H new ATOM 0 HB1 ALA A 26 5.477 4.324 3.705 1.00 0.00 H new ATOM 0 HB2 ALA A 26 4.069 5.345 3.329 1.00 0.00 H new ATOM 0 HB3 ALA A 26 4.047 3.613 2.919 1.00 0.00 H new ATOM 410 N TYR A 27 5.523 2.604 0.707 1.00 0.00 N ATOM 411 CA TYR A 27 6.231 1.427 0.233 1.00 0.00 C ATOM 412 C TYR A 27 7.071 1.747 -0.997 1.00 0.00 C ATOM 413 O TYR A 27 8.255 1.416 -1.047 1.00 0.00 O ATOM 414 CB TYR A 27 5.239 0.304 -0.082 1.00 0.00 C ATOM 415 CG TYR A 27 5.868 -0.869 -0.791 1.00 0.00 C ATOM 416 CD1 TYR A 27 6.644 -1.778 -0.096 1.00 0.00 C ATOM 417 CD2 TYR A 27 5.698 -1.053 -2.154 1.00 0.00 C ATOM 418 CE1 TYR A 27 7.234 -2.849 -0.738 1.00 0.00 C ATOM 419 CE2 TYR A 27 6.280 -2.122 -2.805 1.00 0.00 C ATOM 420 CZ TYR A 27 7.052 -3.016 -2.092 1.00 0.00 C ATOM 421 OH TYR A 27 7.638 -4.084 -2.732 1.00 0.00 O ATOM 0 H TYR A 27 4.507 2.526 0.662 1.00 0.00 H new ATOM 0 HA TYR A 27 6.904 1.097 1.025 1.00 0.00 H new ATOM 0 HB2 TYR A 27 4.787 -0.043 0.847 1.00 0.00 H new ATOM 0 HB3 TYR A 27 4.434 0.703 -0.699 1.00 0.00 H new ATOM 0 HD1 TYR A 27 6.791 -1.648 0.966 1.00 0.00 H new ATOM 0 HD2 TYR A 27 5.101 -0.349 -2.715 1.00 0.00 H new ATOM 0 HE1 TYR A 27 7.835 -3.552 -0.180 1.00 0.00 H new ATOM 0 HE2 TYR A 27 6.132 -2.258 -3.866 1.00 0.00 H new ATOM 0 HH TYR A 27 7.411 -4.059 -3.685 1.00 0.00 H new ATOM 431 N GLU A 28 6.461 2.400 -1.982 1.00 0.00 N ATOM 432 CA GLU A 28 7.164 2.737 -3.215 1.00 0.00 C ATOM 433 C GLU A 28 8.326 3.681 -2.931 1.00 0.00 C ATOM 434 O GLU A 28 9.333 3.669 -3.641 1.00 0.00 O ATOM 435 CB GLU A 28 6.218 3.365 -4.246 1.00 0.00 C ATOM 436 CG GLU A 28 5.141 2.415 -4.765 1.00 0.00 C ATOM 437 CD GLU A 28 4.406 2.971 -5.967 1.00 0.00 C ATOM 438 OE1 GLU A 28 3.532 3.848 -5.796 1.00 0.00 O ATOM 439 OE2 GLU A 28 4.705 2.532 -7.098 1.00 0.00 O ATOM 0 H GLU A 28 5.488 2.704 -1.951 1.00 0.00 H new ATOM 0 HA GLU A 28 7.555 1.809 -3.633 1.00 0.00 H new ATOM 0 HB2 GLU A 28 5.736 4.234 -3.798 1.00 0.00 H new ATOM 0 HB3 GLU A 28 6.806 3.726 -5.090 1.00 0.00 H new ATOM 0 HG2 GLU A 28 5.599 1.463 -5.032 1.00 0.00 H new ATOM 0 HG3 GLU A 28 4.426 2.212 -3.968 1.00 0.00 H new ATOM 446 N LYS A 29 8.184 4.486 -1.882 1.00 0.00 N ATOM 447 CA LYS A 29 9.243 5.393 -1.461 1.00 0.00 C ATOM 448 C LYS A 29 10.455 4.595 -0.990 1.00 0.00 C ATOM 449 O LYS A 29 11.581 4.835 -1.425 1.00 0.00 O ATOM 450 CB LYS A 29 8.748 6.316 -0.342 1.00 0.00 C ATOM 451 CG LYS A 29 9.787 7.340 0.101 1.00 0.00 C ATOM 452 CD LYS A 29 9.251 8.333 1.134 1.00 0.00 C ATOM 453 CE LYS A 29 9.012 7.697 2.500 1.00 0.00 C ATOM 454 NZ LYS A 29 7.728 6.949 2.575 1.00 0.00 N ATOM 0 H LYS A 29 7.342 4.527 -1.307 1.00 0.00 H new ATOM 0 HA LYS A 29 9.533 6.010 -2.312 1.00 0.00 H new ATOM 0 HB2 LYS A 29 7.854 6.840 -0.681 1.00 0.00 H new ATOM 0 HB3 LYS A 29 8.456 5.711 0.516 1.00 0.00 H new ATOM 0 HG2 LYS A 29 10.647 6.818 0.520 1.00 0.00 H new ATOM 0 HG3 LYS A 29 10.142 7.889 -0.771 1.00 0.00 H new ATOM 0 HD2 LYS A 29 9.958 9.156 1.241 1.00 0.00 H new ATOM 0 HD3 LYS A 29 8.317 8.760 0.769 1.00 0.00 H new ATOM 0 HE2 LYS A 29 9.835 7.020 2.729 1.00 0.00 H new ATOM 0 HE3 LYS A 29 9.018 8.475 3.263 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 7.225 7.210 3.447 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 7.139 7.187 1.751 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 7.921 5.927 2.579 1.00 0.00 H new ATOM 468 N GLU A 30 10.209 3.630 -0.110 1.00 0.00 N ATOM 469 CA GLU A 30 11.273 2.772 0.401 1.00 0.00 C ATOM 470 C GLU A 30 11.831 1.893 -0.715 1.00 0.00 C ATOM 471 O GLU A 30 13.019 1.575 -0.737 1.00 0.00 O ATOM 472 CB GLU A 30 10.765 1.900 1.551 1.00 0.00 C ATOM 473 CG GLU A 30 10.433 2.675 2.816 1.00 0.00 C ATOM 474 CD GLU A 30 9.802 1.803 3.879 1.00 0.00 C ATOM 475 OE1 GLU A 30 10.512 0.951 4.456 1.00 0.00 O ATOM 476 OE2 GLU A 30 8.595 1.969 4.151 1.00 0.00 O ATOM 0 H GLU A 30 9.283 3.422 0.264 1.00 0.00 H new ATOM 0 HA GLU A 30 12.071 3.412 0.779 1.00 0.00 H new ATOM 0 HB2 GLU A 30 9.875 1.365 1.221 1.00 0.00 H new ATOM 0 HB3 GLU A 30 11.520 1.149 1.785 1.00 0.00 H new ATOM 0 HG2 GLU A 30 11.343 3.125 3.212 1.00 0.00 H new ATOM 0 HG3 GLU A 30 9.755 3.492 2.571 1.00 0.00 H new ATOM 483 N LEU A 31 10.959 1.511 -1.637 1.00 0.00 N ATOM 484 CA LEU A 31 11.344 0.691 -2.778 1.00 0.00 C ATOM 485 C LEU A 31 12.302 1.458 -3.683 1.00 0.00 C ATOM 486 O LEU A 31 13.250 0.891 -4.225 1.00 0.00 O ATOM 487 CB LEU A 31 10.101 0.259 -3.564 1.00 0.00 C ATOM 488 CG LEU A 31 10.303 -0.926 -4.503 1.00 0.00 C ATOM 489 CD1 LEU A 31 10.698 -2.160 -3.709 1.00 0.00 C ATOM 490 CD2 LEU A 31 9.038 -1.186 -5.300 1.00 0.00 C ATOM 0 H LEU A 31 9.970 1.759 -1.616 1.00 0.00 H new ATOM 0 HA LEU A 31 11.852 -0.201 -2.411 1.00 0.00 H new ATOM 0 HB2 LEU A 31 9.312 0.009 -2.855 1.00 0.00 H new ATOM 0 HB3 LEU A 31 9.747 1.108 -4.148 1.00 0.00 H new ATOM 0 HG LEU A 31 11.107 -0.691 -5.201 1.00 0.00 H new ATOM 0 HD11 LEU A 31 10.840 -3.000 -4.389 1.00 0.00 H new ATOM 0 HD12 LEU A 31 11.627 -1.966 -3.173 1.00 0.00 H new ATOM 0 HD13 LEU A 31 9.911 -2.400 -2.994 1.00 0.00 H new ATOM 0 HD21 LEU A 31 9.196 -2.034 -5.966 1.00 0.00 H new ATOM 0 HD22 LEU A 31 8.217 -1.408 -4.618 1.00 0.00 H new ATOM 0 HD23 LEU A 31 8.791 -0.303 -5.889 1.00 0.00 H new ATOM 502 N ALA A 32 12.055 2.754 -3.829 1.00 0.00 N ATOM 503 CA ALA A 32 12.921 3.617 -4.616 1.00 0.00 C ATOM 504 C ALA A 32 14.307 3.705 -3.992 1.00 0.00 C ATOM 505 O ALA A 32 15.315 3.821 -4.693 1.00 0.00 O ATOM 506 CB ALA A 32 12.308 4.999 -4.740 1.00 0.00 C ATOM 0 H ALA A 32 11.257 3.231 -3.409 1.00 0.00 H new ATOM 0 HA ALA A 32 13.023 3.187 -5.612 1.00 0.00 H new ATOM 0 HB1 ALA A 32 12.965 5.637 -5.331 1.00 0.00 H new ATOM 0 HB2 ALA A 32 11.338 4.924 -5.231 1.00 0.00 H new ATOM 0 HB3 ALA A 32 12.180 5.431 -3.747 1.00 0.00 H new ATOM 512 N ALA A 33 14.350 3.640 -2.668 1.00 0.00 N ATOM 513 CA ALA A 33 15.602 3.705 -1.934 1.00 0.00 C ATOM 514 C ALA A 33 16.258 2.332 -1.830 1.00 0.00 C ATOM 515 O ALA A 33 17.338 2.191 -1.259 1.00 0.00 O ATOM 516 CB ALA A 33 15.358 4.276 -0.549 1.00 0.00 C ATOM 0 H ALA A 33 13.524 3.541 -2.078 1.00 0.00 H new ATOM 0 HA ALA A 33 16.283 4.358 -2.480 1.00 0.00 H new ATOM 0 HB1 ALA A 33 16.300 4.322 -0.003 1.00 0.00 H new ATOM 0 HB2 ALA A 33 14.940 5.279 -0.637 1.00 0.00 H new ATOM 0 HB3 ALA A 33 14.658 3.637 -0.010 1.00 0.00 H new ATOM 522 N TYR A 34 15.601 1.320 -2.376 1.00 0.00 N ATOM 523 CA TYR A 34 16.133 -0.030 -2.352 1.00 0.00 C ATOM 524 C TYR A 34 16.842 -0.348 -3.664 1.00 0.00 C ATOM 525 O TYR A 34 16.239 -0.298 -4.736 1.00 0.00 O ATOM 526 CB TYR A 34 15.008 -1.040 -2.102 1.00 0.00 C ATOM 527 CG TYR A 34 15.499 -2.460 -1.969 1.00 0.00 C ATOM 528 CD1 TYR A 34 16.098 -2.894 -0.797 1.00 0.00 C ATOM 529 CD2 TYR A 34 15.364 -3.363 -3.013 1.00 0.00 C ATOM 530 CE1 TYR A 34 16.554 -4.191 -0.669 1.00 0.00 C ATOM 531 CE2 TYR A 34 15.815 -4.662 -2.893 1.00 0.00 C ATOM 532 CZ TYR A 34 16.409 -5.071 -1.720 1.00 0.00 C ATOM 533 OH TYR A 34 16.864 -6.365 -1.599 1.00 0.00 O ATOM 0 H TYR A 34 14.698 1.410 -2.841 1.00 0.00 H new ATOM 0 HA TYR A 34 16.856 -0.101 -1.540 1.00 0.00 H new ATOM 0 HB2 TYR A 34 14.474 -0.761 -1.194 1.00 0.00 H new ATOM 0 HB3 TYR A 34 14.292 -0.986 -2.922 1.00 0.00 H new ATOM 0 HD1 TYR A 34 16.210 -2.207 0.029 1.00 0.00 H new ATOM 0 HD2 TYR A 34 14.899 -3.045 -3.934 1.00 0.00 H new ATOM 0 HE1 TYR A 34 17.022 -4.514 0.249 1.00 0.00 H new ATOM 0 HE2 TYR A 34 15.703 -5.354 -3.715 1.00 0.00 H new ATOM 0 HH TYR A 34 16.684 -6.854 -2.429 1.00 0.00 H new