USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 181 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 7 SER OG : rot 180:sc= 0.572 USER MOD Set 1.2: A 11 LYS NZ :NH3+ -112:sc= 1.5 (180deg=-0.0634) USER MOD Single : A 15 LYS NZ :NH3+ -174:sc= 1.21 (180deg=1.19) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 166:sc= 1.28 (180deg=0.442) USER MOD ----------------------------------------------------------------- ATOM 21 N LEU A 2 -12.156 -24.800 -2.456 1.00 0.00 N ATOM 22 CA LEU A 2 -10.980 -23.950 -2.489 1.00 0.00 C ATOM 23 C LEU A 2 -11.490 -22.526 -2.634 1.00 0.00 C ATOM 24 O LEU A 2 -12.533 -22.354 -3.268 1.00 0.00 O ATOM 25 CB LEU A 2 -10.038 -24.247 -3.695 1.00 0.00 C ATOM 26 CG LEU A 2 -9.343 -25.628 -3.678 1.00 0.00 C ATOM 27 CD1 LEU A 2 -10.132 -26.699 -4.450 1.00 0.00 C ATOM 28 CD2 LEU A 2 -7.927 -25.527 -4.263 1.00 0.00 C ATOM 0 HA LEU A 2 -10.400 -24.122 -1.582 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -10.618 -24.164 -4.614 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -9.270 -23.475 -3.731 1.00 0.00 H new ATOM 0 HG LEU A 2 -9.296 -25.935 -2.633 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -9.598 -27.648 -4.405 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -11.119 -26.817 -4.003 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -10.239 -26.392 -5.490 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -7.454 -26.509 -4.242 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -7.983 -25.173 -5.292 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -7.337 -24.828 -3.670 1.00 0.00 H new ATOM 40 N PRO A 3 -10.877 -21.481 -2.069 1.00 0.00 N ATOM 41 CA PRO A 3 -11.340 -20.106 -2.247 1.00 0.00 C ATOM 42 C PRO A 3 -11.406 -19.648 -3.702 1.00 0.00 C ATOM 43 O PRO A 3 -10.383 -19.549 -4.383 1.00 0.00 O ATOM 44 CB PRO A 3 -10.364 -19.271 -1.397 1.00 0.00 C ATOM 45 CG PRO A 3 -9.094 -20.125 -1.322 1.00 0.00 C ATOM 46 CD PRO A 3 -9.641 -21.551 -1.285 1.00 0.00 C ATOM 0 HA PRO A 3 -12.376 -19.993 -1.928 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -10.165 -18.303 -1.857 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -10.770 -19.075 -0.405 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -8.447 -19.963 -2.184 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -8.505 -19.895 -0.434 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -8.935 -22.260 -1.717 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -9.835 -21.877 -0.263 1.00 0.00 H new ATOM 54 N ILE A 4 -12.616 -19.290 -4.178 1.00 0.00 N ATOM 55 CA ILE A 4 -12.871 -18.864 -5.546 1.00 0.00 C ATOM 56 C ILE A 4 -12.188 -17.546 -5.862 1.00 0.00 C ATOM 57 O ILE A 4 -11.531 -17.396 -6.890 1.00 0.00 O ATOM 58 CB ILE A 4 -14.375 -18.774 -5.820 1.00 0.00 C ATOM 59 CG1 ILE A 4 -15.055 -20.139 -5.537 1.00 0.00 C ATOM 60 CG2 ILE A 4 -14.623 -18.326 -7.281 1.00 0.00 C ATOM 61 CD1 ILE A 4 -16.586 -20.093 -5.624 1.00 0.00 C ATOM 0 H ILE A 4 -13.455 -19.293 -3.598 1.00 0.00 H new ATOM 0 HA ILE A 4 -12.445 -19.621 -6.205 1.00 0.00 H new ATOM 0 HB ILE A 4 -14.814 -18.031 -5.154 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -14.681 -20.876 -6.248 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -14.766 -20.480 -4.543 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -15.695 -18.265 -7.466 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -14.171 -17.348 -7.443 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -14.178 -19.049 -7.964 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -16.992 -21.083 -5.415 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -16.971 -19.381 -4.894 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -16.884 -19.783 -6.625 1.00 0.00 H new ATOM 73 N LEU A 5 -12.277 -16.570 -4.934 1.00 0.00 N ATOM 74 CA LEU A 5 -11.716 -15.241 -5.076 1.00 0.00 C ATOM 75 C LEU A 5 -10.205 -15.259 -5.232 1.00 0.00 C ATOM 76 O LEU A 5 -9.657 -14.606 -6.114 1.00 0.00 O ATOM 77 CB LEU A 5 -12.086 -14.333 -3.870 1.00 0.00 C ATOM 78 CG LEU A 5 -13.591 -14.010 -3.668 1.00 0.00 C ATOM 79 CD1 LEU A 5 -14.255 -13.467 -4.944 1.00 0.00 C ATOM 80 CD2 LEU A 5 -14.419 -15.163 -3.072 1.00 0.00 C ATOM 0 H LEU A 5 -12.758 -16.705 -4.045 1.00 0.00 H new ATOM 0 HA LEU A 5 -12.153 -14.834 -5.988 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -11.717 -14.809 -2.962 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -11.549 -13.391 -3.978 1.00 0.00 H new ATOM 0 HG LEU A 5 -13.591 -13.219 -2.918 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -15.306 -13.258 -4.746 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -13.754 -12.549 -5.252 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -14.176 -14.208 -5.739 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -15.457 -14.848 -2.966 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -14.368 -16.028 -3.734 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -14.019 -15.430 -2.094 1.00 0.00 H new ATOM 92 N ALA A 6 -9.493 -16.067 -4.419 1.00 0.00 N ATOM 93 CA ALA A 6 -8.062 -16.267 -4.539 1.00 0.00 C ATOM 94 C ALA A 6 -7.666 -16.919 -5.861 1.00 0.00 C ATOM 95 O ALA A 6 -6.728 -16.495 -6.529 1.00 0.00 O ATOM 96 CB ALA A 6 -7.565 -17.127 -3.362 1.00 0.00 C ATOM 0 H ALA A 6 -9.915 -16.598 -3.657 1.00 0.00 H new ATOM 0 HA ALA A 6 -7.592 -15.284 -4.517 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -6.489 -17.278 -3.451 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -7.784 -16.619 -2.423 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -8.070 -18.093 -3.379 1.00 0.00 H new ATOM 102 N SER A 7 -8.421 -17.949 -6.300 1.00 0.00 N ATOM 103 CA SER A 7 -8.208 -18.610 -7.584 1.00 0.00 C ATOM 104 C SER A 7 -8.398 -17.684 -8.779 1.00 0.00 C ATOM 105 O SER A 7 -7.606 -17.709 -9.722 1.00 0.00 O ATOM 106 CB SER A 7 -9.143 -19.845 -7.746 1.00 0.00 C ATOM 107 OG SER A 7 -8.812 -20.659 -8.883 1.00 0.00 O ATOM 0 H SER A 7 -9.196 -18.339 -5.764 1.00 0.00 H new ATOM 0 HA SER A 7 -7.166 -18.930 -7.574 1.00 0.00 H new ATOM 0 HB2 SER A 7 -9.090 -20.454 -6.843 1.00 0.00 H new ATOM 0 HB3 SER A 7 -10.174 -19.503 -7.840 1.00 0.00 H new ATOM 0 HG SER A 7 -9.430 -21.418 -8.933 1.00 0.00 H new ATOM 113 N LEU A 8 -9.446 -16.836 -8.769 1.00 0.00 N ATOM 114 CA LEU A 8 -9.684 -15.820 -9.782 1.00 0.00 C ATOM 115 C LEU A 8 -8.628 -14.720 -9.770 1.00 0.00 C ATOM 116 O LEU A 8 -8.028 -14.394 -10.796 1.00 0.00 O ATOM 117 CB LEU A 8 -11.105 -15.237 -9.559 1.00 0.00 C ATOM 118 CG LEU A 8 -11.710 -14.410 -10.718 1.00 0.00 C ATOM 119 CD1 LEU A 8 -13.242 -14.389 -10.589 1.00 0.00 C ATOM 120 CD2 LEU A 8 -11.201 -12.960 -10.787 1.00 0.00 C ATOM 0 H LEU A 8 -10.157 -16.849 -8.038 1.00 0.00 H new ATOM 0 HA LEU A 8 -9.615 -16.283 -10.767 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -11.781 -16.064 -9.343 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -11.078 -14.607 -8.670 1.00 0.00 H new ATOM 0 HG LEU A 8 -11.390 -14.902 -11.637 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -13.668 -13.806 -11.406 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -13.625 -15.409 -10.633 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -13.521 -13.937 -9.637 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -11.673 -12.448 -11.626 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -11.449 -12.443 -9.860 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -10.120 -12.960 -10.924 1.00 0.00 H new ATOM 132 N ALA A 9 -8.322 -14.168 -8.576 1.00 0.00 N ATOM 133 CA ALA A 9 -7.363 -13.102 -8.377 1.00 0.00 C ATOM 134 C ALA A 9 -5.949 -13.478 -8.778 1.00 0.00 C ATOM 135 O ALA A 9 -5.243 -12.688 -9.394 1.00 0.00 O ATOM 136 CB ALA A 9 -7.381 -12.636 -6.911 1.00 0.00 C ATOM 0 H ALA A 9 -8.759 -14.474 -7.707 1.00 0.00 H new ATOM 0 HA ALA A 9 -7.671 -12.289 -9.035 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -6.655 -11.834 -6.775 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -8.376 -12.271 -6.657 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -7.124 -13.472 -6.260 1.00 0.00 H new ATOM 142 N ALA A 10 -5.514 -14.720 -8.497 1.00 0.00 N ATOM 143 CA ALA A 10 -4.199 -15.202 -8.867 1.00 0.00 C ATOM 144 C ALA A 10 -4.006 -15.401 -10.369 1.00 0.00 C ATOM 145 O ALA A 10 -2.881 -15.500 -10.846 1.00 0.00 O ATOM 146 CB ALA A 10 -3.925 -16.529 -8.135 1.00 0.00 C ATOM 0 H ALA A 10 -6.079 -15.411 -8.003 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.491 -14.428 -8.570 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.937 -16.898 -8.409 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.966 -16.366 -7.058 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.678 -17.264 -8.419 1.00 0.00 H new ATOM 152 N LYS A 11 -5.097 -15.441 -11.161 1.00 0.00 N ATOM 153 CA LYS A 11 -5.009 -15.468 -12.611 1.00 0.00 C ATOM 154 C LYS A 11 -5.113 -14.063 -13.186 1.00 0.00 C ATOM 155 O LYS A 11 -4.220 -13.577 -13.875 1.00 0.00 O ATOM 156 CB LYS A 11 -6.147 -16.342 -13.193 1.00 0.00 C ATOM 157 CG LYS A 11 -6.029 -17.819 -12.781 1.00 0.00 C ATOM 158 CD LYS A 11 -7.326 -18.599 -13.060 1.00 0.00 C ATOM 159 CE LYS A 11 -7.347 -20.031 -12.511 1.00 0.00 C ATOM 160 NZ LYS A 11 -7.060 -20.003 -11.064 1.00 0.00 N ATOM 0 H LYS A 11 -6.052 -15.455 -10.803 1.00 0.00 H new ATOM 0 HA LYS A 11 -4.042 -15.890 -12.884 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.108 -15.951 -12.858 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.135 -16.270 -14.281 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.204 -18.282 -13.322 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.789 -17.882 -11.720 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -8.164 -18.048 -12.632 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -7.486 -18.636 -14.137 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -8.320 -20.488 -12.692 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.607 -20.642 -13.028 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.134 -20.442 -10.885 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.046 -19.018 -10.732 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.797 -20.530 -10.554 1.00 0.00 H new ATOM 174 N PHE A 12 -6.218 -13.347 -12.894 1.00 0.00 N ATOM 175 CA PHE A 12 -6.483 -12.030 -13.447 1.00 0.00 C ATOM 176 C PHE A 12 -5.527 -10.951 -12.933 1.00 0.00 C ATOM 177 O PHE A 12 -4.996 -10.119 -13.679 1.00 0.00 O ATOM 178 CB PHE A 12 -7.957 -11.658 -13.123 1.00 0.00 C ATOM 179 CG PHE A 12 -8.396 -10.396 -13.818 1.00 0.00 C ATOM 180 CD1 PHE A 12 -8.628 -9.219 -13.085 1.00 0.00 C ATOM 181 CD2 PHE A 12 -8.573 -10.378 -15.211 1.00 0.00 C ATOM 182 CE1 PHE A 12 -9.028 -8.043 -13.734 1.00 0.00 C ATOM 183 CE2 PHE A 12 -8.973 -9.204 -15.863 1.00 0.00 C ATOM 184 CZ PHE A 12 -9.200 -8.037 -15.124 1.00 0.00 C ATOM 0 H PHE A 12 -6.947 -13.680 -12.263 1.00 0.00 H new ATOM 0 HA PHE A 12 -6.319 -12.074 -14.524 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -8.610 -12.479 -13.420 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -8.070 -11.534 -12.046 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -8.497 -9.221 -12.013 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -8.399 -11.277 -15.785 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -9.203 -7.143 -13.163 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -9.106 -9.199 -16.935 1.00 0.00 H new ATOM 0 HZ PHE A 12 -9.508 -7.132 -15.626 1.00 0.00 H new ATOM 194 N GLY A 13 -5.266 -10.955 -11.614 1.00 0.00 N ATOM 195 CA GLY A 13 -4.611 -9.864 -10.917 1.00 0.00 C ATOM 196 C GLY A 13 -3.458 -10.203 -10.001 1.00 0.00 C ATOM 197 O GLY A 13 -3.361 -9.478 -9.015 1.00 0.00 O ATOM 0 H GLY A 13 -5.513 -11.734 -11.004 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -4.248 -9.159 -11.665 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -5.365 -9.343 -10.327 1.00 0.00 H new ATOM 201 N PRO A 14 -2.518 -11.150 -10.175 1.00 0.00 N ATOM 202 CA PRO A 14 -1.520 -11.476 -9.144 1.00 0.00 C ATOM 203 C PRO A 14 -0.520 -10.351 -8.960 1.00 0.00 C ATOM 204 O PRO A 14 0.201 -10.308 -7.969 1.00 0.00 O ATOM 205 CB PRO A 14 -0.841 -12.749 -9.677 1.00 0.00 C ATOM 206 CG PRO A 14 -1.026 -12.674 -11.195 1.00 0.00 C ATOM 207 CD PRO A 14 -2.415 -12.056 -11.322 1.00 0.00 C ATOM 0 HA PRO A 14 -1.969 -11.620 -8.161 1.00 0.00 H new ATOM 0 HB2 PRO A 14 0.215 -12.779 -9.407 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -1.301 -13.647 -9.265 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -0.262 -12.058 -11.668 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -0.975 -13.658 -11.660 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -2.526 -11.519 -12.264 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -3.193 -12.819 -11.297 1.00 0.00 H new ATOM 215 N LYS A 15 -0.535 -9.393 -9.898 1.00 0.00 N ATOM 216 CA LYS A 15 0.157 -8.128 -9.894 1.00 0.00 C ATOM 217 C LYS A 15 -0.167 -7.294 -8.652 1.00 0.00 C ATOM 218 O LYS A 15 0.717 -6.677 -8.063 1.00 0.00 O ATOM 219 CB LYS A 15 -0.269 -7.374 -11.188 1.00 0.00 C ATOM 220 CG LYS A 15 0.176 -8.080 -12.493 1.00 0.00 C ATOM 221 CD LYS A 15 -0.772 -7.898 -13.706 1.00 0.00 C ATOM 222 CE LYS A 15 -2.060 -8.730 -13.592 1.00 0.00 C ATOM 223 NZ LYS A 15 -2.899 -8.711 -14.818 1.00 0.00 N ATOM 0 H LYS A 15 -1.086 -9.510 -10.748 1.00 0.00 H new ATOM 0 HA LYS A 15 1.233 -8.297 -9.869 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -1.354 -7.266 -11.195 1.00 0.00 H new ATOM 0 HB3 LYS A 15 0.151 -6.368 -11.167 1.00 0.00 H new ATOM 0 HG2 LYS A 15 1.164 -7.710 -12.767 1.00 0.00 H new ATOM 0 HG3 LYS A 15 0.280 -9.146 -12.292 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -1.034 -6.844 -13.800 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -0.244 -8.178 -14.618 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -1.795 -9.762 -13.361 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.649 -8.357 -12.754 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -3.794 -9.207 -14.634 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -3.098 -7.726 -15.088 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -2.393 -9.187 -15.592 1.00 0.00 H new ATOM 237 N LEU A 16 -1.442 -7.283 -8.190 1.00 0.00 N ATOM 238 CA LEU A 16 -1.833 -6.585 -6.972 1.00 0.00 C ATOM 239 C LEU A 16 -1.229 -7.187 -5.709 1.00 0.00 C ATOM 240 O LEU A 16 -0.812 -6.465 -4.804 1.00 0.00 O ATOM 241 CB LEU A 16 -3.372 -6.386 -6.867 1.00 0.00 C ATOM 242 CG LEU A 16 -4.231 -7.612 -6.476 1.00 0.00 C ATOM 243 CD1 LEU A 16 -4.498 -7.678 -4.963 1.00 0.00 C ATOM 244 CD2 LEU A 16 -5.573 -7.591 -7.224 1.00 0.00 C ATOM 0 H LEU A 16 -2.213 -7.759 -8.659 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.399 -5.588 -7.053 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -3.559 -5.599 -6.137 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.729 -6.020 -7.829 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.661 -8.497 -6.759 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.105 -8.555 -4.739 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -3.550 -7.746 -4.429 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.029 -6.780 -4.648 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -6.164 -8.461 -6.936 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -6.118 -6.682 -6.969 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -5.391 -7.615 -8.298 1.00 0.00 H new ATOM 256 N PHE A 17 -1.129 -8.537 -5.632 1.00 0.00 N ATOM 257 CA PHE A 17 -0.525 -9.237 -4.510 1.00 0.00 C ATOM 258 C PHE A 17 0.946 -8.901 -4.353 1.00 0.00 C ATOM 259 O PHE A 17 1.396 -8.577 -3.257 1.00 0.00 O ATOM 260 CB PHE A 17 -0.667 -10.779 -4.626 1.00 0.00 C ATOM 261 CG PHE A 17 -2.102 -11.237 -4.585 1.00 0.00 C ATOM 262 CD1 PHE A 17 -2.543 -12.219 -5.489 1.00 0.00 C ATOM 263 CD2 PHE A 17 -3.002 -10.765 -3.611 1.00 0.00 C ATOM 264 CE1 PHE A 17 -3.857 -12.700 -5.443 1.00 0.00 C ATOM 265 CE2 PHE A 17 -4.318 -11.243 -3.561 1.00 0.00 C ATOM 266 CZ PHE A 17 -4.745 -12.210 -4.478 1.00 0.00 C ATOM 0 H PHE A 17 -1.473 -9.161 -6.362 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.072 -8.894 -3.632 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -0.210 -11.112 -5.558 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.116 -11.252 -3.814 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -1.859 -12.608 -6.229 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -2.674 -10.026 -2.894 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -4.185 -13.447 -6.150 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -5.002 -10.866 -2.816 1.00 0.00 H new ATOM 0 HZ PHE A 17 -5.760 -12.578 -4.441 1.00 0.00 H new ATOM 276 N SER A 18 1.710 -8.886 -5.463 1.00 0.00 N ATOM 277 CA SER A 18 3.119 -8.508 -5.477 1.00 0.00 C ATOM 278 C SER A 18 3.372 -7.095 -4.986 1.00 0.00 C ATOM 279 O SER A 18 4.336 -6.823 -4.275 1.00 0.00 O ATOM 280 CB SER A 18 3.738 -8.614 -6.893 1.00 0.00 C ATOM 281 OG SER A 18 3.563 -9.934 -7.406 1.00 0.00 O ATOM 0 H SER A 18 1.352 -9.141 -6.383 1.00 0.00 H new ATOM 0 HA SER A 18 3.588 -9.217 -4.795 1.00 0.00 H new ATOM 0 HB2 SER A 18 3.267 -7.891 -7.559 1.00 0.00 H new ATOM 0 HB3 SER A 18 4.799 -8.368 -6.854 1.00 0.00 H new ATOM 0 HG SER A 18 3.956 -9.991 -8.302 1.00 0.00 H new ATOM 287 N LEU A 19 2.487 -6.141 -5.342 1.00 0.00 N ATOM 288 CA LEU A 19 2.547 -4.789 -4.819 1.00 0.00 C ATOM 289 C LEU A 19 2.326 -4.692 -3.313 1.00 0.00 C ATOM 290 O LEU A 19 3.040 -3.961 -2.624 1.00 0.00 O ATOM 291 CB LEU A 19 1.522 -3.868 -5.526 1.00 0.00 C ATOM 292 CG LEU A 19 1.803 -3.618 -7.022 1.00 0.00 C ATOM 293 CD1 LEU A 19 0.605 -2.914 -7.676 1.00 0.00 C ATOM 294 CD2 LEU A 19 3.082 -2.795 -7.245 1.00 0.00 C ATOM 0 H LEU A 19 1.721 -6.299 -5.997 1.00 0.00 H new ATOM 0 HA LEU A 19 3.566 -4.460 -5.024 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.530 -4.307 -5.425 1.00 0.00 H new ATOM 0 HB3 LEU A 19 1.500 -2.908 -5.009 1.00 0.00 H new ATOM 0 HG LEU A 19 1.955 -4.591 -7.489 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.815 -2.743 -8.732 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -0.282 -3.540 -7.580 1.00 0.00 H new ATOM 0 HD13 LEU A 19 0.430 -1.958 -7.182 1.00 0.00 H new ATOM 0 HD21 LEU A 19 3.237 -2.646 -8.314 1.00 0.00 H new ATOM 0 HD22 LEU A 19 2.982 -1.827 -6.754 1.00 0.00 H new ATOM 0 HD23 LEU A 19 3.935 -3.328 -6.826 1.00 0.00 H new ATOM 306 N VAL A 20 1.337 -5.412 -2.740 1.00 0.00 N ATOM 307 CA VAL A 20 1.071 -5.326 -1.309 1.00 0.00 C ATOM 308 C VAL A 20 1.978 -6.208 -0.449 1.00 0.00 C ATOM 309 O VAL A 20 2.666 -5.699 0.439 1.00 0.00 O ATOM 310 CB VAL A 20 -0.417 -5.484 -0.984 1.00 0.00 C ATOM 311 CG1 VAL A 20 -0.978 -6.877 -1.329 1.00 0.00 C ATOM 312 CG2 VAL A 20 -0.684 -5.122 0.491 1.00 0.00 C ATOM 0 H VAL A 20 0.723 -6.048 -3.249 1.00 0.00 H new ATOM 0 HA VAL A 20 1.341 -4.309 -1.024 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.953 -4.785 -1.626 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -2.037 -6.917 -1.072 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -0.856 -7.064 -2.396 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -0.439 -7.637 -0.763 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -1.746 -5.239 0.708 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.107 -5.782 1.138 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -0.389 -4.088 0.671 1.00 0.00 H new ATOM 322 N THR A 21 2.088 -7.528 -0.721 1.00 0.00 N ATOM 323 CA THR A 21 2.727 -8.497 0.177 1.00 0.00 C ATOM 324 C THR A 21 4.122 -8.827 -0.319 1.00 0.00 C ATOM 325 O THR A 21 4.484 -9.944 -0.674 1.00 0.00 O ATOM 326 CB THR A 21 1.857 -9.719 0.519 1.00 0.00 C ATOM 327 OG1 THR A 21 2.467 -10.583 1.473 1.00 0.00 O ATOM 328 CG2 THR A 21 1.456 -10.565 -0.698 1.00 0.00 C ATOM 0 H THR A 21 1.730 -7.947 -1.579 1.00 0.00 H new ATOM 0 HA THR A 21 2.837 -8.019 1.151 1.00 0.00 H new ATOM 0 HB THR A 21 0.957 -9.273 0.943 1.00 0.00 H new ATOM 0 HG1 THR A 21 1.873 -11.341 1.655 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.845 -11.406 -0.371 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.886 -9.952 -1.396 1.00 0.00 H new ATOM 0 HG23 THR A 21 2.353 -10.939 -1.193 1.00 0.00 H new ATOM 336 N LYS A 22 4.973 -7.784 -0.325 1.00 0.00 N ATOM 337 CA LYS A 22 6.324 -7.772 -0.865 1.00 0.00 C ATOM 338 C LYS A 22 7.273 -8.761 -0.197 1.00 0.00 C ATOM 339 O LYS A 22 8.168 -9.323 -0.819 1.00 0.00 O ATOM 340 CB LYS A 22 6.927 -6.361 -0.651 1.00 0.00 C ATOM 341 CG LYS A 22 6.074 -5.202 -1.192 1.00 0.00 C ATOM 342 CD LYS A 22 6.537 -3.868 -0.582 1.00 0.00 C ATOM 343 CE LYS A 22 5.660 -2.661 -0.918 1.00 0.00 C ATOM 344 NZ LYS A 22 4.266 -2.877 -0.475 1.00 0.00 N ATOM 0 H LYS A 22 4.711 -6.882 0.072 1.00 0.00 H new ATOM 0 HA LYS A 22 6.232 -8.053 -1.914 1.00 0.00 H new ATOM 0 HB2 LYS A 22 7.086 -6.208 0.416 1.00 0.00 H new ATOM 0 HB3 LYS A 22 7.907 -6.325 -1.127 1.00 0.00 H new ATOM 0 HG2 LYS A 22 6.153 -5.160 -2.278 1.00 0.00 H new ATOM 0 HG3 LYS A 22 5.024 -5.373 -0.955 1.00 0.00 H new ATOM 0 HD2 LYS A 22 6.578 -3.977 0.502 1.00 0.00 H new ATOM 0 HD3 LYS A 22 7.553 -3.665 -0.921 1.00 0.00 H new ATOM 0 HE2 LYS A 22 6.063 -1.769 -0.438 1.00 0.00 H new ATOM 0 HE3 LYS A 22 5.680 -2.481 -1.993 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 3.752 -1.973 -0.494 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 3.800 -3.554 -1.112 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 4.264 -3.256 0.494 1.00 0.00 H new