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+ 166:sc= -0.0249 (180deg=-0.219) USER MOD Single : A 4 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.03) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc=0.000754 USER MOD Single : A 16 LYS NZ :NH3+ 166:sc= -0.029 (180deg=-0.258) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -163:sc= -0.126 (180deg=-0.537) USER MOD Single : A 27 TYR OH : rot 180:sc=-0.000158 USER MOD Single : A 29 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0678) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 21 N PRO A 2 11.415 -2.909 2.720 1.00 0.00 N ATOM 22 CA PRO A 2 10.035 -2.429 2.744 1.00 0.00 C ATOM 23 C PRO A 2 9.058 -3.512 2.307 1.00 0.00 C ATOM 24 O PRO A 2 9.321 -4.256 1.356 1.00 0.00 O ATOM 25 CB PRO A 2 10.040 -1.268 1.751 1.00 0.00 C ATOM 26 CG PRO A 2 11.161 -1.560 0.818 1.00 0.00 C ATOM 27 CD PRO A 2 12.192 -2.325 1.608 1.00 0.00 C ATOM 0 HA PRO A 2 9.714 -2.136 3.744 1.00 0.00 H new ATOM 0 HB2 PRO A 2 9.091 -1.201 1.218 1.00 0.00 H new ATOM 0 HB3 PRO A 2 10.188 -0.315 2.259 1.00 0.00 H new ATOM 0 HG2 PRO A 2 10.814 -2.145 -0.034 1.00 0.00 H new ATOM 0 HG3 PRO A 2 11.584 -0.638 0.420 1.00 0.00 H new ATOM 0 HD2 PRO A 2 12.669 -3.097 1.003 1.00 0.00 H new ATOM 0 HD3 PRO A 2 12.984 -1.671 1.973 1.00 0.00 H new ATOM 35 N LYS A 3 7.944 -3.609 3.009 1.00 0.00 N ATOM 36 CA LYS A 3 6.946 -4.621 2.713 1.00 0.00 C ATOM 37 C LYS A 3 5.808 -4.010 1.906 1.00 0.00 C ATOM 38 O LYS A 3 5.379 -2.887 2.178 1.00 0.00 O ATOM 39 CB LYS A 3 6.405 -5.232 4.010 1.00 0.00 C ATOM 40 CG LYS A 3 7.484 -5.796 4.921 1.00 0.00 C ATOM 41 CD LYS A 3 8.321 -6.851 4.220 1.00 0.00 C ATOM 42 CE LYS A 3 9.342 -7.469 5.161 1.00 0.00 C ATOM 43 NZ LYS A 3 8.699 -8.225 6.269 1.00 0.00 N ATOM 0 H LYS A 3 7.707 -2.998 3.790 1.00 0.00 H new ATOM 0 HA LYS A 3 7.412 -5.411 2.125 1.00 0.00 H new ATOM 0 HB2 LYS A 3 5.846 -4.470 4.553 1.00 0.00 H new ATOM 0 HB3 LYS A 3 5.702 -6.027 3.760 1.00 0.00 H new ATOM 0 HG2 LYS A 3 8.130 -4.987 5.262 1.00 0.00 H new ATOM 0 HG3 LYS A 3 7.021 -6.230 5.807 1.00 0.00 H new ATOM 0 HD2 LYS A 3 7.669 -7.631 3.826 1.00 0.00 H new ATOM 0 HD3 LYS A 3 8.834 -6.403 3.369 1.00 0.00 H new ATOM 0 HE2 LYS A 3 9.995 -8.137 4.599 1.00 0.00 H new ATOM 0 HE3 LYS A 3 9.972 -6.683 5.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 9.410 -8.819 6.742 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 8.293 -7.557 6.955 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 7.944 -8.828 5.885 1.00 0.00 H new ATOM 57 N LYS A 4 5.332 -4.739 0.907 1.00 0.00 N ATOM 58 CA LYS A 4 4.254 -4.259 0.059 1.00 0.00 C ATOM 59 C LYS A 4 2.912 -4.559 0.715 1.00 0.00 C ATOM 60 O LYS A 4 2.597 -5.720 0.980 1.00 0.00 O ATOM 61 CB LYS A 4 4.334 -4.931 -1.320 1.00 0.00 C ATOM 62 CG LYS A 4 3.340 -4.396 -2.342 1.00 0.00 C ATOM 63 CD LYS A 4 3.495 -5.106 -3.679 1.00 0.00 C ATOM 64 CE LYS A 4 2.518 -4.579 -4.720 1.00 0.00 C ATOM 65 NZ LYS A 4 2.840 -3.189 -5.142 1.00 0.00 N ATOM 0 H LYS A 4 5.677 -5.668 0.664 1.00 0.00 H new ATOM 0 HA LYS A 4 4.351 -3.181 -0.071 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.343 -4.806 -1.713 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.170 -6.002 -1.198 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.324 -4.530 -1.971 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.492 -3.325 -2.476 1.00 0.00 H new ATOM 0 HD2 LYS A 4 4.515 -4.978 -4.041 1.00 0.00 H new ATOM 0 HD3 LYS A 4 3.337 -6.176 -3.542 1.00 0.00 H new ATOM 0 HE2 LYS A 4 2.531 -5.233 -5.592 1.00 0.00 H new ATOM 0 HE3 LYS A 4 1.507 -4.608 -4.314 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 2.201 -2.903 -5.911 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 2.720 -2.545 -4.335 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 3.824 -3.147 -5.476 1.00 0.00 H new ATOM 79 N PRO A 5 2.113 -3.520 1.016 1.00 0.00 N ATOM 80 CA PRO A 5 0.792 -3.703 1.617 1.00 0.00 C ATOM 81 C PRO A 5 -0.161 -4.419 0.671 1.00 0.00 C ATOM 82 O PRO A 5 -0.010 -4.355 -0.552 1.00 0.00 O ATOM 83 CB PRO A 5 0.313 -2.274 1.892 1.00 0.00 C ATOM 84 CG PRO A 5 1.098 -1.417 0.966 1.00 0.00 C ATOM 85 CD PRO A 5 2.431 -2.094 0.808 1.00 0.00 C ATOM 0 HA PRO A 5 0.830 -4.321 2.514 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -0.757 -2.175 1.709 1.00 0.00 H new ATOM 0 HB3 PRO A 5 0.486 -1.993 2.931 1.00 0.00 H new ATOM 0 HG2 PRO A 5 0.594 -1.317 0.005 1.00 0.00 H new ATOM 0 HG3 PRO A 5 1.216 -0.411 1.370 1.00 0.00 H new ATOM 0 HD2 PRO A 5 2.858 -1.917 -0.179 1.00 0.00 H new ATOM 0 HD3 PRO A 5 3.155 -1.732 1.538 1.00 0.00 H new ATOM 93 N LYS A 6 -1.127 -5.110 1.240 1.00 0.00 N ATOM 94 CA LYS A 6 -2.083 -5.868 0.459 1.00 0.00 C ATOM 95 C LYS A 6 -3.236 -4.981 0.015 1.00 0.00 C ATOM 96 O LYS A 6 -3.879 -4.323 0.833 1.00 0.00 O ATOM 97 CB LYS A 6 -2.598 -7.044 1.282 1.00 0.00 C ATOM 98 CG LYS A 6 -1.495 -7.994 1.712 1.00 0.00 C ATOM 99 CD LYS A 6 -2.031 -9.095 2.604 1.00 0.00 C ATOM 100 CE LYS A 6 -0.940 -10.076 3.001 1.00 0.00 C ATOM 101 NZ LYS A 6 -1.468 -11.167 3.859 1.00 0.00 N ATOM 0 H LYS A 6 -1.271 -5.162 2.248 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.588 -6.249 -0.434 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -3.109 -6.665 2.167 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -3.336 -7.594 0.698 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -1.027 -8.433 0.831 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -0.721 -7.439 2.242 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -2.470 -8.656 3.500 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -2.829 -9.627 2.086 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -0.491 -10.503 2.104 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -0.149 -9.546 3.532 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -0.695 -11.816 4.110 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -1.874 -10.761 4.726 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -2.205 -11.689 3.343 1.00 0.00 H new ATOM 115 N LYS A 7 -3.485 -4.961 -1.284 1.00 0.00 N ATOM 116 CA LYS A 7 -4.522 -4.115 -1.854 1.00 0.00 C ATOM 117 C LYS A 7 -5.904 -4.732 -1.647 1.00 0.00 C ATOM 118 O LYS A 7 -6.164 -5.847 -2.097 1.00 0.00 O ATOM 119 CB LYS A 7 -4.258 -3.895 -3.348 1.00 0.00 C ATOM 120 CG LYS A 7 -5.234 -2.935 -4.013 1.00 0.00 C ATOM 121 CD LYS A 7 -4.883 -2.729 -5.476 1.00 0.00 C ATOM 122 CE LYS A 7 -5.924 -1.886 -6.191 1.00 0.00 C ATOM 123 NZ LYS A 7 -5.491 -1.531 -7.567 1.00 0.00 N ATOM 0 H LYS A 7 -2.980 -5.525 -1.968 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.500 -3.153 -1.343 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.245 -3.513 -3.475 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -4.303 -4.856 -3.860 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -6.248 -3.326 -3.930 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.219 -1.977 -3.493 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.909 -2.246 -5.552 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -4.798 -3.697 -5.969 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -6.867 -2.432 -6.235 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -6.109 -0.975 -5.621 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -6.226 -0.955 -8.025 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.605 -0.989 -7.523 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -5.339 -2.400 -8.118 1.00 0.00 H new ATOM 137 N PRO A 8 -6.796 -4.018 -0.942 1.00 0.00 N ATOM 138 CA PRO A 8 -8.178 -4.463 -0.731 1.00 0.00 C ATOM 139 C PRO A 8 -8.931 -4.657 -2.045 1.00 0.00 C ATOM 140 O PRO A 8 -8.875 -3.804 -2.938 1.00 0.00 O ATOM 141 CB PRO A 8 -8.806 -3.318 0.073 1.00 0.00 C ATOM 142 CG PRO A 8 -7.666 -2.592 0.683 1.00 0.00 C ATOM 143 CD PRO A 8 -6.524 -2.730 -0.278 1.00 0.00 C ATOM 0 HA PRO A 8 -8.219 -5.429 -0.228 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -9.391 -2.661 -0.571 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -9.483 -3.700 0.837 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -7.914 -1.543 0.846 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -7.411 -3.014 1.655 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.497 -1.907 -0.992 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -5.563 -2.737 0.237 1.00 0.00 H new ATOM 184 N ALA A 12 -14.057 -3.766 -1.140 1.00 0.00 N ATOM 185 CA ALA A 12 -13.118 -2.684 -0.904 1.00 0.00 C ATOM 186 C ALA A 12 -13.788 -1.330 -1.069 1.00 0.00 C ATOM 187 O ALA A 12 -14.547 -1.112 -2.014 1.00 0.00 O ATOM 188 CB ALA A 12 -11.936 -2.797 -1.848 1.00 0.00 C ATOM 0 HA ALA A 12 -12.763 -2.766 0.123 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -11.240 -1.979 -1.660 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -11.430 -3.749 -1.685 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -12.287 -2.744 -2.879 1.00 0.00 H new ATOM 194 N THR A 13 -13.520 -0.432 -0.141 1.00 0.00 N ATOM 195 CA THR A 13 -14.046 0.915 -0.212 1.00 0.00 C ATOM 196 C THR A 13 -12.971 1.881 -0.696 1.00 0.00 C ATOM 197 O THR A 13 -11.788 1.681 -0.419 1.00 0.00 O ATOM 198 CB THR A 13 -14.556 1.380 1.160 1.00 0.00 C ATOM 199 OG1 THR A 13 -13.501 1.285 2.124 1.00 0.00 O ATOM 200 CG2 THR A 13 -15.737 0.539 1.607 1.00 0.00 C ATOM 0 H THR A 13 -12.937 -0.614 0.676 1.00 0.00 H new ATOM 0 HA THR A 13 -14.877 0.908 -0.917 1.00 0.00 H new ATOM 0 HB THR A 13 -14.882 2.417 1.077 1.00 0.00 H new ATOM 0 HG1 THR A 13 -13.829 1.584 2.998 1.00 0.00 H new ATOM 0 HG21 THR A 13 -16.082 0.885 2.581 1.00 0.00 H new ATOM 0 HG22 THR A 13 -16.545 0.632 0.881 1.00 0.00 H new ATOM 0 HG23 THR A 13 -15.433 -0.505 1.680 1.00 0.00 H new ATOM 208 N PRO A 14 -13.358 2.931 -1.435 1.00 0.00 N ATOM 209 CA PRO A 14 -12.422 3.976 -1.869 1.00 0.00 C ATOM 210 C PRO A 14 -11.644 4.568 -0.697 1.00 0.00 C ATOM 211 O PRO A 14 -10.477 4.937 -0.833 1.00 0.00 O ATOM 212 CB PRO A 14 -13.339 5.031 -2.490 1.00 0.00 C ATOM 213 CG PRO A 14 -14.530 4.271 -2.946 1.00 0.00 C ATOM 214 CD PRO A 14 -14.726 3.173 -1.931 1.00 0.00 C ATOM 0 HA PRO A 14 -11.665 3.595 -2.554 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -13.612 5.796 -1.763 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -12.851 5.540 -3.321 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -15.408 4.915 -3.001 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -14.374 3.859 -3.943 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -15.398 3.480 -1.129 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -15.156 2.279 -2.382 1.00 0.00 H new ATOM 222 N GLU A 15 -12.300 4.636 0.456 1.00 0.00 N ATOM 223 CA GLU A 15 -11.681 5.141 1.674 1.00 0.00 C ATOM 224 C GLU A 15 -10.536 4.224 2.109 1.00 0.00 C ATOM 225 O GLU A 15 -9.500 4.687 2.590 1.00 0.00 O ATOM 226 CB GLU A 15 -12.729 5.247 2.787 1.00 0.00 C ATOM 227 CG GLU A 15 -12.260 6.018 4.006 1.00 0.00 C ATOM 228 CD GLU A 15 -11.957 7.467 3.688 1.00 0.00 C ATOM 229 OE1 GLU A 15 -10.779 7.866 3.775 1.00 0.00 O ATOM 230 OE2 GLU A 15 -12.896 8.212 3.337 1.00 0.00 O ATOM 0 H GLU A 15 -13.270 4.344 0.572 1.00 0.00 H new ATOM 0 HA GLU A 15 -11.273 6.132 1.477 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -13.621 5.728 2.387 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -13.020 4.243 3.095 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -13.026 5.971 4.780 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -11.367 5.543 4.412 1.00 0.00 H new ATOM 237 N LYS A 16 -10.723 2.923 1.913 1.00 0.00 N ATOM 238 CA LYS A 16 -9.717 1.946 2.288 1.00 0.00 C ATOM 239 C LYS A 16 -8.602 1.920 1.252 1.00 0.00 C ATOM 240 O LYS A 16 -7.437 1.698 1.579 1.00 0.00 O ATOM 241 CB LYS A 16 -10.343 0.558 2.425 1.00 0.00 C ATOM 242 CG LYS A 16 -9.395 -0.488 2.996 1.00 0.00 C ATOM 243 CD LYS A 16 -9.031 -0.200 4.446 1.00 0.00 C ATOM 244 CE LYS A 16 -10.251 -0.253 5.355 1.00 0.00 C ATOM 245 NZ LYS A 16 -10.933 -1.574 5.301 1.00 0.00 N ATOM 0 H LYS A 16 -11.564 2.524 1.496 1.00 0.00 H new ATOM 0 HA LYS A 16 -9.297 2.232 3.252 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -11.222 0.627 3.066 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -10.688 0.227 1.446 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -9.858 -1.472 2.928 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -8.487 -0.521 2.394 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -8.292 -0.925 4.786 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -8.568 0.784 4.516 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -9.947 -0.044 6.381 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -10.953 0.529 5.065 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -11.602 -1.652 6.094 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -11.449 -1.662 4.403 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -10.225 -2.333 5.369 1.00 0.00 H new ATOM 259 N LEU A 17 -8.964 2.147 -0.003 1.00 0.00 N ATOM 260 CA LEU A 17 -7.972 2.261 -1.062 1.00 0.00 C ATOM 261 C LEU A 17 -7.106 3.488 -0.838 1.00 0.00 C ATOM 262 O LEU A 17 -5.916 3.475 -1.136 1.00 0.00 O ATOM 263 CB LEU A 17 -8.617 2.322 -2.450 1.00 0.00 C ATOM 264 CG LEU A 17 -8.851 0.971 -3.142 1.00 0.00 C ATOM 265 CD1 LEU A 17 -7.560 0.169 -3.223 1.00 0.00 C ATOM 266 CD2 LEU A 17 -9.931 0.171 -2.435 1.00 0.00 C ATOM 0 H LEU A 17 -9.930 2.255 -0.311 1.00 0.00 H new ATOM 0 HA LEU A 17 -7.352 1.365 -1.026 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -9.575 2.834 -2.362 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -7.987 2.934 -3.095 1.00 0.00 H new ATOM 0 HG LEU A 17 -9.191 1.176 -4.157 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -7.754 -0.783 -3.717 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -6.819 0.729 -3.793 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -7.182 -0.015 -2.217 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -10.074 -0.780 -2.948 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -9.630 -0.015 -1.404 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -10.865 0.733 -2.445 1.00 0.00 H new ATOM 278 N ALA A 18 -7.707 4.544 -0.305 1.00 0.00 N ATOM 279 CA ALA A 18 -6.968 5.739 0.059 1.00 0.00 C ATOM 280 C ALA A 18 -5.934 5.408 1.123 1.00 0.00 C ATOM 281 O ALA A 18 -4.812 5.915 1.100 1.00 0.00 O ATOM 282 CB ALA A 18 -7.917 6.815 0.554 1.00 0.00 C ATOM 0 H ALA A 18 -8.708 4.594 -0.116 1.00 0.00 H new ATOM 0 HA ALA A 18 -6.451 6.117 -0.823 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -7.349 7.705 0.823 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -8.628 7.063 -0.234 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -8.456 6.450 1.428 1.00 0.00 H new ATOM 288 N ALA A 19 -6.324 4.547 2.054 1.00 0.00 N ATOM 289 CA ALA A 19 -5.416 4.057 3.076 1.00 0.00 C ATOM 290 C ALA A 19 -4.286 3.253 2.445 1.00 0.00 C ATOM 291 O ALA A 19 -3.114 3.444 2.774 1.00 0.00 O ATOM 292 CB ALA A 19 -6.173 3.211 4.083 1.00 0.00 C ATOM 0 H ALA A 19 -7.271 4.173 2.120 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.979 4.911 3.595 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -5.483 2.848 4.845 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -6.950 3.814 4.554 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -6.631 2.362 3.574 1.00 0.00 H new ATOM 298 N TYR A 20 -4.645 2.370 1.518 1.00 0.00 N ATOM 299 CA TYR A 20 -3.662 1.566 0.808 1.00 0.00 C ATOM 300 C TYR A 20 -2.715 2.450 0.012 1.00 0.00 C ATOM 301 O TYR A 20 -1.508 2.267 0.064 1.00 0.00 O ATOM 302 CB TYR A 20 -4.342 0.568 -0.131 1.00 0.00 C ATOM 303 CG TYR A 20 -3.374 -0.178 -1.027 1.00 0.00 C ATOM 304 CD1 TYR A 20 -2.601 -1.217 -0.531 1.00 0.00 C ATOM 305 CD2 TYR A 20 -3.237 0.160 -2.368 1.00 0.00 C ATOM 306 CE1 TYR A 20 -1.721 -1.903 -1.348 1.00 0.00 C ATOM 307 CE2 TYR A 20 -2.357 -0.520 -3.190 1.00 0.00 C ATOM 308 CZ TYR A 20 -1.601 -1.550 -2.674 1.00 0.00 C ATOM 309 OH TYR A 20 -0.725 -2.236 -3.487 1.00 0.00 O ATOM 0 H TYR A 20 -5.611 2.195 1.242 1.00 0.00 H new ATOM 0 HA TYR A 20 -3.091 1.013 1.554 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -4.903 -0.153 0.463 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -5.063 1.099 -0.752 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -2.688 -1.495 0.509 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -3.828 0.967 -2.775 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -1.130 -2.713 -0.948 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -2.263 -0.245 -4.230 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.760 -1.864 -4.393 1.00 0.00 H new ATOM 319 N GLU A 21 -3.270 3.406 -0.721 1.00 0.00 N ATOM 320 CA GLU A 21 -2.465 4.317 -1.521 1.00 0.00 C ATOM 321 C GLU A 21 -1.560 5.170 -0.638 1.00 0.00 C ATOM 322 O GLU A 21 -0.509 5.633 -1.078 1.00 0.00 O ATOM 323 CB GLU A 21 -3.347 5.212 -2.395 1.00 0.00 C ATOM 324 CG GLU A 21 -4.038 4.474 -3.533 1.00 0.00 C ATOM 325 CD GLU A 21 -4.720 5.413 -4.502 1.00 0.00 C ATOM 326 OE1 GLU A 21 -4.011 6.196 -5.174 1.00 0.00 O ATOM 327 OE2 GLU A 21 -5.964 5.365 -4.612 1.00 0.00 O ATOM 0 H GLU A 21 -4.275 3.570 -0.778 1.00 0.00 H new ATOM 0 HA GLU A 21 -1.837 3.710 -2.174 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -4.104 5.683 -1.768 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -2.735 6.012 -2.812 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -3.305 3.873 -4.070 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -4.775 3.785 -3.120 1.00 0.00 H new ATOM 334 N LYS A 22 -1.968 5.371 0.608 1.00 0.00 N ATOM 335 CA LYS A 22 -1.143 6.080 1.573 1.00 0.00 C ATOM 336 C LYS A 22 0.057 5.219 1.953 1.00 0.00 C ATOM 337 O LYS A 22 1.197 5.688 1.959 1.00 0.00 O ATOM 338 CB LYS A 22 -1.959 6.434 2.816 1.00 0.00 C ATOM 339 CG LYS A 22 -1.184 7.210 3.868 1.00 0.00 C ATOM 340 CD LYS A 22 -0.729 8.566 3.348 1.00 0.00 C ATOM 341 CE LYS A 22 -0.035 9.376 4.432 1.00 0.00 C ATOM 342 NZ LYS A 22 -0.888 9.529 5.640 1.00 0.00 N ATOM 0 H LYS A 22 -2.866 5.052 0.973 1.00 0.00 H new ATOM 0 HA LYS A 22 -0.788 7.007 1.123 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -2.826 7.021 2.513 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -2.337 5.515 3.263 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -1.809 7.350 4.750 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -0.315 6.630 4.181 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -0.050 8.425 2.507 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -1.589 9.120 2.973 1.00 0.00 H new ATOM 0 HE2 LYS A 22 0.900 8.888 4.707 1.00 0.00 H new ATOM 0 HE3 LYS A 22 0.222 10.361 4.041 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -0.522 10.305 6.228 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -1.864 9.744 5.351 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -0.876 8.645 6.187 1.00 0.00 H new ATOM 356 N GLU A 23 -0.208 3.951 2.250 1.00 0.00 N ATOM 357 CA GLU A 23 0.851 2.994 2.541 1.00 0.00 C ATOM 358 C GLU A 23 1.703 2.779 1.299 1.00 0.00 C ATOM 359 O GLU A 23 2.925 2.639 1.376 1.00 0.00 O ATOM 360 CB GLU A 23 0.256 1.656 3.000 1.00 0.00 C ATOM 361 CG GLU A 23 -0.496 1.731 4.320 1.00 0.00 C ATOM 362 CD GLU A 23 -1.181 0.424 4.670 1.00 0.00 C ATOM 363 OE1 GLU A 23 -2.414 0.329 4.493 1.00 0.00 O ATOM 364 OE2 GLU A 23 -0.491 -0.514 5.130 1.00 0.00 O ATOM 0 H GLU A 23 -1.150 3.562 2.295 1.00 0.00 H new ATOM 0 HA GLU A 23 1.472 3.393 3.343 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -0.421 1.288 2.229 1.00 0.00 H new ATOM 0 HB3 GLU A 23 1.060 0.926 3.093 1.00 0.00 H new ATOM 0 HG2 GLU A 23 0.199 1.999 5.116 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -1.241 2.525 4.266 1.00 0.00 H new ATOM 371 N LEU A 24 1.038 2.776 0.155 1.00 0.00 N ATOM 372 CA LEU A 24 1.690 2.585 -1.128 1.00 0.00 C ATOM 373 C LEU A 24 2.650 3.727 -1.412 1.00 0.00 C ATOM 374 O LEU A 24 3.747 3.510 -1.907 1.00 0.00 O ATOM 375 CB LEU A 24 0.651 2.490 -2.246 1.00 0.00 C ATOM 376 CG LEU A 24 1.192 2.004 -3.590 1.00 0.00 C ATOM 377 CD1 LEU A 24 1.654 0.559 -3.486 1.00 0.00 C ATOM 378 CD2 LEU A 24 0.136 2.152 -4.671 1.00 0.00 C ATOM 0 H LEU A 24 0.028 2.906 0.091 1.00 0.00 H new ATOM 0 HA LEU A 24 2.253 1.653 -1.089 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.144 1.817 -1.926 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.200 3.472 -2.387 1.00 0.00 H new ATOM 0 HG LEU A 24 2.050 2.619 -3.861 1.00 0.00 H new ATOM 0 HD11 LEU A 24 2.036 0.229 -4.452 1.00 0.00 H new ATOM 0 HD12 LEU A 24 2.443 0.482 -2.738 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.814 -0.071 -3.193 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.537 1.802 -5.622 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.741 1.560 -4.407 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -0.148 3.201 -4.761 1.00 0.00 H new ATOM 390 N ALA A 25 2.235 4.940 -1.073 1.00 0.00 N ATOM 391 CA ALA A 25 3.055 6.120 -1.303 1.00 0.00 C ATOM 392 C ALA A 25 4.382 6.011 -0.566 1.00 0.00 C ATOM 393 O ALA A 25 5.438 6.355 -1.104 1.00 0.00 O ATOM 394 CB ALA A 25 2.306 7.363 -0.862 1.00 0.00 C ATOM 0 H ALA A 25 1.333 5.132 -0.637 1.00 0.00 H new ATOM 0 HA ALA A 25 3.267 6.192 -2.370 1.00 0.00 H new ATOM 0 HB1 ALA A 25 2.926 8.242 -1.037 1.00 0.00 H new ATOM 0 HB2 ALA A 25 1.381 7.452 -1.432 1.00 0.00 H new ATOM 0 HB3 ALA A 25 2.072 7.289 0.200 1.00 0.00 H new ATOM 400 N ALA A 26 4.324 5.516 0.661 1.00 0.00 N ATOM 401 CA ALA A 26 5.521 5.306 1.454 1.00 0.00 C ATOM 402 C ALA A 26 6.322 4.136 0.904 1.00 0.00 C ATOM 403 O ALA A 26 7.550 4.193 0.817 1.00 0.00 O ATOM 404 CB ALA A 26 5.154 5.063 2.907 1.00 0.00 C ATOM 0 H ALA A 26 3.457 5.252 1.129 1.00 0.00 H new ATOM 0 HA ALA A 26 6.138 6.203 1.398 1.00 0.00 H new ATOM 0 HB1 ALA A 26 6.061 4.907 3.490 1.00 0.00 H new ATOM 0 HB2 ALA A 26 4.617 5.928 3.296 1.00 0.00 H new ATOM 0 HB3 ALA A 26 4.520 4.179 2.979 1.00 0.00 H new ATOM 410 N TYR A 27 5.610 3.088 0.510 1.00 0.00 N ATOM 411 CA TYR A 27 6.234 1.885 -0.013 1.00 0.00 C ATOM 412 C TYR A 27 6.977 2.165 -1.313 1.00 0.00 C ATOM 413 O TYR A 27 8.127 1.770 -1.467 1.00 0.00 O ATOM 414 CB TYR A 27 5.188 0.792 -0.234 1.00 0.00 C ATOM 415 CG TYR A 27 5.711 -0.378 -1.026 1.00 0.00 C ATOM 416 CD1 TYR A 27 6.520 -1.332 -0.434 1.00 0.00 C ATOM 417 CD2 TYR A 27 5.404 -0.516 -2.370 1.00 0.00 C ATOM 418 CE1 TYR A 27 7.008 -2.400 -1.158 1.00 0.00 C ATOM 419 CE2 TYR A 27 5.885 -1.578 -3.105 1.00 0.00 C ATOM 420 CZ TYR A 27 6.688 -2.518 -2.494 1.00 0.00 C ATOM 421 OH TYR A 27 7.168 -3.583 -3.219 1.00 0.00 O ATOM 0 H TYR A 27 4.591 3.050 0.544 1.00 0.00 H new ATOM 0 HA TYR A 27 6.958 1.541 0.725 1.00 0.00 H new ATOM 0 HB2 TYR A 27 4.832 0.438 0.733 1.00 0.00 H new ATOM 0 HB3 TYR A 27 4.330 1.219 -0.753 1.00 0.00 H new ATOM 0 HD1 TYR A 27 6.773 -1.239 0.612 1.00 0.00 H new ATOM 0 HD2 TYR A 27 4.777 0.221 -2.850 1.00 0.00 H new ATOM 0 HE1 TYR A 27 7.636 -3.138 -0.682 1.00 0.00 H new ATOM 0 HE2 TYR A 27 5.635 -1.673 -4.151 1.00 0.00 H new ATOM 0 HH TYR A 27 6.850 -3.519 -4.144 1.00 0.00 H new ATOM 431 N GLU A 28 6.320 2.853 -2.239 1.00 0.00 N ATOM 432 CA GLU A 28 6.918 3.167 -3.534 1.00 0.00 C ATOM 433 C GLU A 28 8.186 3.992 -3.339 1.00 0.00 C ATOM 434 O GLU A 28 9.145 3.882 -4.106 1.00 0.00 O ATOM 435 CB GLU A 28 5.928 3.945 -4.408 1.00 0.00 C ATOM 436 CG GLU A 28 4.663 3.172 -4.774 1.00 0.00 C ATOM 437 CD GLU A 28 4.897 2.124 -5.839 1.00 0.00 C ATOM 438 OE1 GLU A 28 4.702 2.438 -7.033 1.00 0.00 O ATOM 439 OE2 GLU A 28 5.259 0.982 -5.493 1.00 0.00 O ATOM 0 H GLU A 28 5.371 3.206 -2.118 1.00 0.00 H new ATOM 0 HA GLU A 28 7.170 2.231 -4.033 1.00 0.00 H new ATOM 0 HB2 GLU A 28 5.642 4.858 -3.886 1.00 0.00 H new ATOM 0 HB3 GLU A 28 6.433 4.247 -5.326 1.00 0.00 H new ATOM 0 HG2 GLU A 28 4.267 2.691 -3.880 1.00 0.00 H new ATOM 0 HG3 GLU A 28 3.904 3.873 -5.122 1.00 0.00 H new ATOM 446 N LYS A 29 8.178 4.815 -2.299 1.00 0.00 N ATOM 447 CA LYS A 29 9.332 5.622 -1.944 1.00 0.00 C ATOM 448 C LYS A 29 10.476 4.727 -1.473 1.00 0.00 C ATOM 449 O LYS A 29 11.582 4.774 -2.014 1.00 0.00 O ATOM 450 CB LYS A 29 8.952 6.625 -0.849 1.00 0.00 C ATOM 451 CG LYS A 29 10.090 7.554 -0.442 1.00 0.00 C ATOM 452 CD LYS A 29 9.649 8.578 0.598 1.00 0.00 C ATOM 453 CE LYS A 29 9.211 7.921 1.900 1.00 0.00 C ATOM 454 NZ LYS A 29 10.339 7.248 2.596 1.00 0.00 N ATOM 0 H LYS A 29 7.375 4.940 -1.682 1.00 0.00 H new ATOM 0 HA LYS A 29 9.664 6.173 -2.824 1.00 0.00 H new ATOM 0 HB2 LYS A 29 8.112 7.226 -1.196 1.00 0.00 H new ATOM 0 HB3 LYS A 29 8.611 6.077 0.030 1.00 0.00 H new ATOM 0 HG2 LYS A 29 10.914 6.963 -0.042 1.00 0.00 H new ATOM 0 HG3 LYS A 29 10.467 8.072 -1.323 1.00 0.00 H new ATOM 0 HD2 LYS A 29 10.470 9.267 0.798 1.00 0.00 H new ATOM 0 HD3 LYS A 29 8.827 9.170 0.197 1.00 0.00 H new ATOM 0 HE2 LYS A 29 8.778 8.675 2.558 1.00 0.00 H new ATOM 0 HE3 LYS A 29 8.428 7.192 1.692 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 10.033 6.948 3.544 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 10.637 6.415 2.049 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 11.137 7.909 2.683 1.00 0.00 H new ATOM 468 N GLU A 30 10.188 3.891 -0.479 1.00 0.00 N ATOM 469 CA GLU A 30 11.195 3.003 0.094 1.00 0.00 C ATOM 470 C GLU A 30 11.649 1.960 -0.919 1.00 0.00 C ATOM 471 O GLU A 30 12.797 1.518 -0.897 1.00 0.00 O ATOM 472 CB GLU A 30 10.657 2.307 1.344 1.00 0.00 C ATOM 473 CG GLU A 30 10.284 3.255 2.470 1.00 0.00 C ATOM 474 CD GLU A 30 9.792 2.523 3.700 1.00 0.00 C ATOM 475 OE1 GLU A 30 8.593 2.192 3.760 1.00 0.00 O ATOM 476 OE2 GLU A 30 10.605 2.274 4.615 1.00 0.00 O ATOM 0 H GLU A 30 9.265 3.810 -0.053 1.00 0.00 H new ATOM 0 HA GLU A 30 12.053 3.616 0.371 1.00 0.00 H new ATOM 0 HB2 GLU A 30 9.779 1.721 1.071 1.00 0.00 H new ATOM 0 HB3 GLU A 30 11.408 1.606 1.708 1.00 0.00 H new ATOM 0 HG2 GLU A 30 11.151 3.861 2.733 1.00 0.00 H new ATOM 0 HG3 GLU A 30 9.510 3.940 2.124 1.00 0.00 H new ATOM 483 N LEU A 31 10.740 1.567 -1.801 1.00 0.00 N ATOM 484 CA LEU A 31 11.040 0.579 -2.829 1.00 0.00 C ATOM 485 C LEU A 31 12.100 1.104 -3.781 1.00 0.00 C ATOM 486 O LEU A 31 13.009 0.375 -4.179 1.00 0.00 O ATOM 487 CB LEU A 31 9.780 0.213 -3.617 1.00 0.00 C ATOM 488 CG LEU A 31 9.948 -0.951 -4.585 1.00 0.00 C ATOM 489 CD1 LEU A 31 10.266 -2.229 -3.824 1.00 0.00 C ATOM 490 CD2 LEU A 31 8.698 -1.117 -5.427 1.00 0.00 C ATOM 0 H LEU A 31 9.783 1.920 -1.825 1.00 0.00 H new ATOM 0 HA LEU A 31 11.417 -0.315 -2.332 1.00 0.00 H new ATOM 0 HB2 LEU A 31 8.985 -0.031 -2.912 1.00 0.00 H new ATOM 0 HB3 LEU A 31 9.451 1.089 -4.177 1.00 0.00 H new ATOM 0 HG LEU A 31 10.783 -0.738 -5.253 1.00 0.00 H new ATOM 0 HD11 LEU A 31 10.383 -3.052 -4.529 1.00 0.00 H new ATOM 0 HD12 LEU A 31 11.191 -2.097 -3.262 1.00 0.00 H new ATOM 0 HD13 LEU A 31 9.452 -2.454 -3.135 1.00 0.00 H new ATOM 0 HD21 LEU A 31 8.831 -1.952 -6.115 1.00 0.00 H new ATOM 0 HD22 LEU A 31 7.845 -1.314 -4.777 1.00 0.00 H new ATOM 0 HD23 LEU A 31 8.518 -0.204 -5.995 1.00 0.00 H new ATOM 502 N ALA A 32 11.979 2.373 -4.143 1.00 0.00 N ATOM 503 CA ALA A 32 12.954 3.017 -5.004 1.00 0.00 C ATOM 504 C ALA A 32 14.322 3.053 -4.336 1.00 0.00 C ATOM 505 O ALA A 32 15.350 2.906 -4.994 1.00 0.00 O ATOM 506 CB ALA A 32 12.497 4.418 -5.355 1.00 0.00 C ATOM 0 H ALA A 32 11.211 2.977 -3.851 1.00 0.00 H new ATOM 0 HA ALA A 32 13.040 2.437 -5.923 1.00 0.00 H new ATOM 0 HB1 ALA A 32 13.237 4.891 -6.001 1.00 0.00 H new ATOM 0 HB2 ALA A 32 11.540 4.369 -5.874 1.00 0.00 H new ATOM 0 HB3 ALA A 32 12.385 5.004 -4.442 1.00 0.00 H new ATOM 512 N ALA A 33 14.319 3.234 -3.022 1.00 0.00 N ATOM 513 CA ALA A 33 15.548 3.263 -2.247 1.00 0.00 C ATOM 514 C ALA A 33 16.144 1.865 -2.100 1.00 0.00 C ATOM 515 O ALA A 33 17.358 1.704 -1.968 1.00 0.00 O ATOM 516 CB ALA A 33 15.278 3.868 -0.881 1.00 0.00 C ATOM 0 H ALA A 33 13.472 3.364 -2.469 1.00 0.00 H new ATOM 0 HA ALA A 33 16.274 3.879 -2.778 1.00 0.00 H new ATOM 0 HB1 ALA A 33 16.202 3.888 -0.303 1.00 0.00 H new ATOM 0 HB2 ALA A 33 14.903 4.884 -1.001 1.00 0.00 H new ATOM 0 HB3 ALA A 33 14.535 3.267 -0.357 1.00 0.00 H new ATOM 522 N TYR A 34 15.286 0.856 -2.119 1.00 0.00 N ATOM 523 CA TYR A 34 15.723 -0.521 -1.952 1.00 0.00 C ATOM 524 C TYR A 34 16.274 -1.071 -3.264 1.00 0.00 C ATOM 525 O TYR A 34 17.238 -1.836 -3.277 1.00 0.00 O ATOM 526 CB TYR A 34 14.559 -1.388 -1.460 1.00 0.00 C ATOM 527 CG TYR A 34 14.972 -2.779 -1.032 1.00 0.00 C ATOM 528 CD1 TYR A 34 14.635 -3.892 -1.790 1.00 0.00 C ATOM 529 CD2 TYR A 34 15.702 -2.975 0.133 1.00 0.00 C ATOM 530 CE1 TYR A 34 15.013 -5.163 -1.399 1.00 0.00 C ATOM 531 CE2 TYR A 34 16.085 -4.242 0.531 1.00 0.00 C ATOM 532 CZ TYR A 34 15.738 -5.332 -0.239 1.00 0.00 C ATOM 533 OH TYR A 34 16.116 -6.596 0.154 1.00 0.00 O ATOM 0 H TYR A 34 14.280 0.966 -2.249 1.00 0.00 H new ATOM 0 HA TYR A 34 16.519 -0.544 -1.208 1.00 0.00 H new ATOM 0 HB2 TYR A 34 14.075 -0.888 -0.621 1.00 0.00 H new ATOM 0 HB3 TYR A 34 13.817 -1.468 -2.254 1.00 0.00 H new ATOM 0 HD1 TYR A 34 14.068 -3.763 -2.700 1.00 0.00 H new ATOM 0 HD2 TYR A 34 15.975 -2.123 0.738 1.00 0.00 H new ATOM 0 HE1 TYR A 34 14.742 -6.019 -1.999 1.00 0.00 H new ATOM 0 HE2 TYR A 34 16.653 -4.377 1.440 1.00 0.00 H new ATOM 0 HH TYR A 34 16.621 -6.541 0.992 1.00 0.00 H new