USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 197 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= 1.06 USER MOD Set 1.2: A 11 LYS NZ :NH3+ -109:sc= 1.3 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 77:sc= 1.18 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 21 N LEU A 2 2.182 1.652 -2.528 1.00 0.00 N ATOM 22 CA LEU A 2 2.534 2.893 -3.189 1.00 0.00 C ATOM 23 C LEU A 2 1.332 3.618 -3.822 1.00 0.00 C ATOM 24 O LEU A 2 0.519 2.969 -4.488 1.00 0.00 O ATOM 25 CB LEU A 2 3.609 2.679 -4.291 1.00 0.00 C ATOM 26 CG LEU A 2 5.019 2.278 -3.791 1.00 0.00 C ATOM 27 CD1 LEU A 2 5.139 0.811 -3.346 1.00 0.00 C ATOM 28 CD2 LEU A 2 6.056 2.552 -4.892 1.00 0.00 C ATOM 0 HA LEU A 2 2.932 3.521 -2.392 1.00 0.00 H new ATOM 0 HB2 LEU A 2 3.253 1.907 -4.973 1.00 0.00 H new ATOM 0 HB3 LEU A 2 3.697 3.599 -4.869 1.00 0.00 H new ATOM 0 HG LEU A 2 5.205 2.888 -2.907 1.00 0.00 H new ATOM 0 HD11 LEU A 2 6.157 0.615 -3.011 1.00 0.00 H new ATOM 0 HD12 LEU A 2 4.445 0.621 -2.527 1.00 0.00 H new ATOM 0 HD13 LEU A 2 4.900 0.156 -4.184 1.00 0.00 H new ATOM 0 HD21 LEU A 2 7.047 2.269 -4.537 1.00 0.00 H new ATOM 0 HD22 LEU A 2 5.808 1.969 -5.779 1.00 0.00 H new ATOM 0 HD23 LEU A 2 6.050 3.613 -5.142 1.00 0.00 H new ATOM 40 N PRO A 3 1.187 4.952 -3.738 1.00 0.00 N ATOM 41 CA PRO A 3 0.006 5.671 -4.233 1.00 0.00 C ATOM 42 C PRO A 3 -0.043 5.706 -5.749 1.00 0.00 C ATOM 43 O PRO A 3 -1.037 6.135 -6.334 1.00 0.00 O ATOM 44 CB PRO A 3 0.150 7.079 -3.627 1.00 0.00 C ATOM 45 CG PRO A 3 1.652 7.242 -3.386 1.00 0.00 C ATOM 46 CD PRO A 3 2.074 5.834 -2.973 1.00 0.00 C ATOM 0 HA PRO A 3 -0.927 5.188 -3.943 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -0.228 7.844 -4.306 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -0.413 7.171 -2.698 1.00 0.00 H new ATOM 0 HG2 PRO A 3 2.173 7.575 -4.283 1.00 0.00 H new ATOM 0 HG3 PRO A 3 1.861 7.974 -2.606 1.00 0.00 H new ATOM 0 HD2 PRO A 3 3.122 5.647 -3.209 1.00 0.00 H new ATOM 0 HD3 PRO A 3 1.957 5.682 -1.900 1.00 0.00 H new ATOM 54 N ILE A 4 1.015 5.212 -6.415 1.00 0.00 N ATOM 55 CA ILE A 4 1.079 4.950 -7.840 1.00 0.00 C ATOM 56 C ILE A 4 -0.007 3.965 -8.250 1.00 0.00 C ATOM 57 O ILE A 4 -0.691 4.165 -9.250 1.00 0.00 O ATOM 58 CB ILE A 4 2.457 4.412 -8.235 1.00 0.00 C ATOM 59 CG1 ILE A 4 3.578 5.373 -7.758 1.00 0.00 C ATOM 60 CG2 ILE A 4 2.518 4.199 -9.767 1.00 0.00 C ATOM 61 CD1 ILE A 4 4.993 4.831 -7.997 1.00 0.00 C ATOM 0 H ILE A 4 1.886 4.977 -5.939 1.00 0.00 H new ATOM 0 HA ILE A 4 0.915 5.891 -8.364 1.00 0.00 H new ATOM 0 HB ILE A 4 2.616 3.451 -7.746 1.00 0.00 H new ATOM 0 HG12 ILE A 4 3.471 6.327 -8.274 1.00 0.00 H new ATOM 0 HG13 ILE A 4 3.448 5.570 -6.694 1.00 0.00 H new ATOM 0 HG21 ILE A 4 3.501 3.816 -10.042 1.00 0.00 H new ATOM 0 HG22 ILE A 4 1.753 3.482 -10.065 1.00 0.00 H new ATOM 0 HG23 ILE A 4 2.344 5.148 -10.274 1.00 0.00 H new ATOM 0 HD11 ILE A 4 5.725 5.555 -7.639 1.00 0.00 H new ATOM 0 HD12 ILE A 4 5.119 3.892 -7.459 1.00 0.00 H new ATOM 0 HD13 ILE A 4 5.142 4.661 -9.063 1.00 0.00 H new ATOM 73 N LEU A 5 -0.239 2.907 -7.442 1.00 0.00 N ATOM 74 CA LEU A 5 -1.272 1.915 -7.680 1.00 0.00 C ATOM 75 C LEU A 5 -2.676 2.498 -7.643 1.00 0.00 C ATOM 76 O LEU A 5 -3.485 2.243 -8.530 1.00 0.00 O ATOM 77 CB LEU A 5 -1.158 0.756 -6.662 1.00 0.00 C ATOM 78 CG LEU A 5 0.215 0.045 -6.652 1.00 0.00 C ATOM 79 CD1 LEU A 5 0.224 -1.048 -5.576 1.00 0.00 C ATOM 80 CD2 LEU A 5 0.585 -0.560 -8.015 1.00 0.00 C ATOM 0 H LEU A 5 0.303 2.729 -6.597 1.00 0.00 H new ATOM 0 HA LEU A 5 -1.107 1.537 -8.689 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -1.359 1.145 -5.664 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -1.932 0.020 -6.880 1.00 0.00 H new ATOM 0 HG LEU A 5 0.966 0.802 -6.427 1.00 0.00 H new ATOM 0 HD11 LEU A 5 1.193 -1.547 -5.572 1.00 0.00 H new ATOM 0 HD12 LEU A 5 0.043 -0.599 -4.599 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -0.558 -1.776 -5.791 1.00 0.00 H new ATOM 0 HD21 LEU A 5 1.559 -1.045 -7.945 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.167 -1.295 -8.303 1.00 0.00 H new ATOM 0 HD23 LEU A 5 0.626 0.230 -8.765 1.00 0.00 H new ATOM 92 N ALA A 6 -2.974 3.367 -6.655 1.00 0.00 N ATOM 93 CA ALA A 6 -4.216 4.117 -6.579 1.00 0.00 C ATOM 94 C ALA A 6 -4.406 5.063 -7.763 1.00 0.00 C ATOM 95 O ALA A 6 -5.476 5.159 -8.360 1.00 0.00 O ATOM 96 CB ALA A 6 -4.250 4.908 -5.257 1.00 0.00 C ATOM 0 H ALA A 6 -2.338 3.561 -5.881 1.00 0.00 H new ATOM 0 HA ALA A 6 -5.038 3.402 -6.614 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -5.180 5.473 -5.195 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -4.189 4.216 -4.417 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -3.405 5.596 -5.223 1.00 0.00 H new ATOM 102 N SER A 7 -3.324 5.756 -8.172 1.00 0.00 N ATOM 103 CA SER A 7 -3.312 6.618 -9.346 1.00 0.00 C ATOM 104 C SER A 7 -3.586 5.880 -10.650 1.00 0.00 C ATOM 105 O SER A 7 -4.328 6.363 -11.503 1.00 0.00 O ATOM 106 CB SER A 7 -1.962 7.376 -9.466 1.00 0.00 C ATOM 107 OG SER A 7 -2.071 8.536 -10.301 1.00 0.00 O ATOM 0 H SER A 7 -2.429 5.725 -7.683 1.00 0.00 H new ATOM 0 HA SER A 7 -4.129 7.323 -9.193 1.00 0.00 H new ATOM 0 HB2 SER A 7 -1.624 7.674 -8.474 1.00 0.00 H new ATOM 0 HB3 SER A 7 -1.205 6.706 -9.873 1.00 0.00 H new ATOM 0 HG SER A 7 -1.202 8.986 -10.350 1.00 0.00 H new ATOM 113 N LEU A 8 -3.001 4.679 -10.840 1.00 0.00 N ATOM 114 CA LEU A 8 -3.318 3.775 -11.936 1.00 0.00 C ATOM 115 C LEU A 8 -4.743 3.241 -11.876 1.00 0.00 C ATOM 116 O LEU A 8 -5.448 3.224 -12.883 1.00 0.00 O ATOM 117 CB LEU A 8 -2.339 2.574 -11.960 1.00 0.00 C ATOM 118 CG LEU A 8 -0.879 2.937 -12.306 1.00 0.00 C ATOM 119 CD1 LEU A 8 0.044 1.744 -12.016 1.00 0.00 C ATOM 120 CD2 LEU A 8 -0.720 3.384 -13.766 1.00 0.00 C ATOM 0 H LEU A 8 -2.281 4.314 -10.216 1.00 0.00 H new ATOM 0 HA LEU A 8 -3.217 4.366 -12.846 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -2.357 2.089 -10.984 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -2.699 1.844 -12.685 1.00 0.00 H new ATOM 0 HG LEU A 8 -0.597 3.781 -11.676 1.00 0.00 H new ATOM 0 HD11 LEU A 8 1.072 2.010 -12.263 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -0.019 1.484 -10.959 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -0.265 0.890 -12.619 1.00 0.00 H new ATOM 0 HD21 LEU A 8 0.324 3.628 -13.960 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -1.033 2.578 -14.429 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -1.338 4.264 -13.947 1.00 0.00 H new ATOM 132 N ALA A 9 -5.216 2.827 -10.684 1.00 0.00 N ATOM 133 CA ALA A 9 -6.552 2.313 -10.457 1.00 0.00 C ATOM 134 C ALA A 9 -7.654 3.308 -10.785 1.00 0.00 C ATOM 135 O ALA A 9 -8.645 2.958 -11.417 1.00 0.00 O ATOM 136 CB ALA A 9 -6.691 1.849 -8.994 1.00 0.00 C ATOM 0 H ALA A 9 -4.650 2.848 -9.836 1.00 0.00 H new ATOM 0 HA ALA A 9 -6.679 1.474 -11.141 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -7.697 1.464 -8.829 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -5.963 1.063 -8.791 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -6.511 2.692 -8.326 1.00 0.00 H new ATOM 142 N ALA A 10 -7.494 4.593 -10.420 1.00 0.00 N ATOM 143 CA ALA A 10 -8.432 5.635 -10.794 1.00 0.00 C ATOM 144 C ALA A 10 -8.568 5.838 -12.305 1.00 0.00 C ATOM 145 O ALA A 10 -9.664 5.968 -12.844 1.00 0.00 O ATOM 146 CB ALA A 10 -7.988 6.953 -10.129 1.00 0.00 C ATOM 0 H ALA A 10 -6.709 4.924 -9.859 1.00 0.00 H new ATOM 0 HA ALA A 10 -9.417 5.321 -10.447 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -8.682 7.749 -10.399 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -7.981 6.830 -9.046 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -6.986 7.214 -10.471 1.00 0.00 H new ATOM 152 N LYS A 11 -7.435 5.847 -13.034 1.00 0.00 N ATOM 153 CA LYS A 11 -7.410 6.000 -14.479 1.00 0.00 C ATOM 154 C LYS A 11 -7.907 4.783 -15.246 1.00 0.00 C ATOM 155 O LYS A 11 -8.674 4.897 -16.200 1.00 0.00 O ATOM 156 CB LYS A 11 -5.960 6.311 -14.929 1.00 0.00 C ATOM 157 CG LYS A 11 -5.458 7.665 -14.402 1.00 0.00 C ATOM 158 CD LYS A 11 -3.924 7.745 -14.342 1.00 0.00 C ATOM 159 CE LYS A 11 -3.450 8.980 -13.569 1.00 0.00 C ATOM 160 NZ LYS A 11 -2.071 8.790 -13.075 1.00 0.00 N ATOM 0 H LYS A 11 -6.508 5.746 -12.620 1.00 0.00 H new ATOM 0 HA LYS A 11 -8.095 6.815 -14.711 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.297 5.520 -14.579 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.912 6.308 -16.018 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.835 8.462 -15.043 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.866 7.837 -13.406 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -3.531 6.846 -13.867 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.521 7.773 -15.354 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.493 9.857 -14.214 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.119 9.169 -12.730 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.086 8.672 -12.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.658 7.943 -13.515 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.497 9.622 -13.320 1.00 0.00 H new ATOM 174 N PHE A 12 -7.462 3.572 -14.859 1.00 0.00 N ATOM 175 CA PHE A 12 -7.674 2.391 -15.674 1.00 0.00 C ATOM 176 C PHE A 12 -8.714 1.452 -15.102 1.00 0.00 C ATOM 177 O PHE A 12 -9.229 0.606 -15.824 1.00 0.00 O ATOM 178 CB PHE A 12 -6.343 1.615 -15.852 1.00 0.00 C ATOM 179 CG PHE A 12 -5.339 2.469 -16.583 1.00 0.00 C ATOM 180 CD1 PHE A 12 -4.130 2.841 -15.972 1.00 0.00 C ATOM 181 CD2 PHE A 12 -5.601 2.913 -17.892 1.00 0.00 C ATOM 182 CE1 PHE A 12 -3.206 3.648 -16.648 1.00 0.00 C ATOM 183 CE2 PHE A 12 -4.682 3.722 -18.570 1.00 0.00 C ATOM 184 CZ PHE A 12 -3.483 4.090 -17.948 1.00 0.00 C ATOM 0 H PHE A 12 -6.957 3.400 -13.989 1.00 0.00 H new ATOM 0 HA PHE A 12 -8.044 2.748 -16.635 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -5.947 1.328 -14.878 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -6.521 0.694 -16.407 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -3.911 2.501 -14.971 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -6.521 2.626 -18.379 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -2.281 3.929 -16.167 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -4.898 4.062 -19.572 1.00 0.00 H new ATOM 0 HZ PHE A 12 -2.772 4.714 -18.470 1.00 0.00 H new ATOM 194 N GLY A 13 -9.112 1.604 -13.823 1.00 0.00 N ATOM 195 CA GLY A 13 -10.159 0.826 -13.152 1.00 0.00 C ATOM 196 C GLY A 13 -11.469 0.648 -13.883 1.00 0.00 C ATOM 197 O GLY A 13 -11.866 -0.497 -14.096 1.00 0.00 O ATOM 0 H GLY A 13 -8.692 2.302 -13.209 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -9.757 -0.164 -12.936 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -10.370 1.301 -12.194 1.00 0.00 H new ATOM 201 N PRO A 14 -12.178 1.676 -14.353 1.00 0.00 N ATOM 202 CA PRO A 14 -13.435 1.492 -15.077 1.00 0.00 C ATOM 203 C PRO A 14 -13.224 0.910 -16.465 1.00 0.00 C ATOM 204 O PRO A 14 -14.202 0.591 -17.139 1.00 0.00 O ATOM 205 CB PRO A 14 -14.044 2.906 -15.124 1.00 0.00 C ATOM 206 CG PRO A 14 -12.847 3.850 -14.980 1.00 0.00 C ATOM 207 CD PRO A 14 -11.936 3.087 -14.021 1.00 0.00 C ATOM 0 HA PRO A 14 -14.092 0.772 -14.588 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -14.573 3.078 -16.061 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -14.764 3.054 -14.319 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -12.361 4.038 -15.938 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -13.141 4.819 -14.576 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -10.890 3.357 -14.163 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -12.182 3.301 -12.981 1.00 0.00 H new ATOM 215 N LYS A 15 -11.971 0.765 -16.934 1.00 0.00 N ATOM 216 CA LYS A 15 -11.661 0.103 -18.182 1.00 0.00 C ATOM 217 C LYS A 15 -11.006 -1.251 -17.961 1.00 0.00 C ATOM 218 O LYS A 15 -10.814 -1.991 -18.918 1.00 0.00 O ATOM 219 CB LYS A 15 -10.741 0.989 -19.059 1.00 0.00 C ATOM 220 CG LYS A 15 -11.321 2.365 -19.463 1.00 0.00 C ATOM 221 CD LYS A 15 -12.454 2.339 -20.517 1.00 0.00 C ATOM 222 CE LYS A 15 -13.867 2.160 -19.942 1.00 0.00 C ATOM 223 NZ LYS A 15 -14.895 2.234 -21.007 1.00 0.00 N ATOM 0 H LYS A 15 -11.149 1.113 -16.441 1.00 0.00 H new ATOM 0 HA LYS A 15 -12.607 -0.059 -18.698 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -9.806 1.153 -18.523 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -10.495 0.438 -19.967 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -11.697 2.856 -18.566 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -10.508 2.981 -19.847 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -12.424 3.269 -21.085 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -12.258 1.529 -21.220 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -13.936 1.198 -19.433 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -14.058 2.930 -19.195 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -15.839 2.110 -20.588 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -14.844 3.161 -21.475 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -14.725 1.483 -21.706 1.00 0.00 H new ATOM 237 N LEU A 16 -10.711 -1.660 -16.710 1.00 0.00 N ATOM 238 CA LEU A 16 -10.120 -2.951 -16.384 1.00 0.00 C ATOM 239 C LEU A 16 -11.054 -4.090 -16.751 1.00 0.00 C ATOM 240 O LEU A 16 -10.685 -5.052 -17.423 1.00 0.00 O ATOM 241 CB LEU A 16 -9.757 -2.964 -14.877 1.00 0.00 C ATOM 242 CG LEU A 16 -8.870 -4.130 -14.383 1.00 0.00 C ATOM 243 CD1 LEU A 16 -8.128 -3.703 -13.106 1.00 0.00 C ATOM 244 CD2 LEU A 16 -9.652 -5.422 -14.094 1.00 0.00 C ATOM 0 H LEU A 16 -10.885 -1.081 -15.889 1.00 0.00 H new ATOM 0 HA LEU A 16 -9.212 -3.098 -16.969 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -9.250 -2.028 -14.642 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -10.684 -2.977 -14.304 1.00 0.00 H new ATOM 0 HG LEU A 16 -8.175 -4.352 -15.193 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -7.502 -4.524 -12.757 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -7.503 -2.837 -13.321 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -8.852 -3.445 -12.333 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -8.964 -6.195 -13.752 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -10.397 -5.231 -13.321 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -10.150 -5.757 -15.004 1.00 0.00 H new ATOM 256 N PHE A 17 -12.344 -3.928 -16.400 1.00 0.00 N ATOM 257 CA PHE A 17 -13.435 -4.818 -16.755 1.00 0.00 C ATOM 258 C PHE A 17 -13.602 -4.938 -18.264 1.00 0.00 C ATOM 259 O PHE A 17 -13.812 -6.019 -18.815 1.00 0.00 O ATOM 260 CB PHE A 17 -14.765 -4.312 -16.138 1.00 0.00 C ATOM 261 CG PHE A 17 -14.583 -4.080 -14.663 1.00 0.00 C ATOM 262 CD1 PHE A 17 -14.441 -2.776 -14.157 1.00 0.00 C ATOM 263 CD2 PHE A 17 -14.501 -5.168 -13.779 1.00 0.00 C ATOM 264 CE1 PHE A 17 -14.210 -2.564 -12.792 1.00 0.00 C ATOM 265 CE2 PHE A 17 -14.275 -4.958 -12.412 1.00 0.00 C ATOM 266 CZ PHE A 17 -14.127 -3.656 -11.920 1.00 0.00 C ATOM 0 H PHE A 17 -12.654 -3.136 -15.837 1.00 0.00 H new ATOM 0 HA PHE A 17 -13.188 -5.802 -16.356 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -15.075 -3.388 -16.626 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -15.556 -5.042 -16.306 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -14.511 -1.931 -14.826 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -14.613 -6.174 -14.155 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -14.096 -1.559 -12.413 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -14.215 -5.800 -11.739 1.00 0.00 H new ATOM 0 HZ PHE A 17 -13.949 -3.494 -10.867 1.00 0.00 H new ATOM 276 N CYS A 18 -13.458 -3.805 -18.986 1.00 0.00 N ATOM 277 CA CYS A 18 -13.412 -3.789 -20.436 1.00 0.00 C ATOM 278 C CYS A 18 -12.221 -4.530 -21.013 1.00 0.00 C ATOM 279 O CYS A 18 -12.387 -5.314 -21.937 1.00 0.00 O ATOM 280 CB CYS A 18 -13.386 -2.350 -21.017 1.00 0.00 C ATOM 281 SG CYS A 18 -14.938 -1.453 -20.723 1.00 0.00 S ATOM 0 H CYS A 18 -13.371 -2.881 -18.563 1.00 0.00 H new ATOM 0 HA CYS A 18 -14.330 -4.299 -20.728 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -12.560 -1.796 -20.571 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -13.195 -2.398 -22.089 1.00 0.00 H new ATOM 286 N LEU A 19 -10.997 -4.338 -20.484 1.00 0.00 N ATOM 287 CA LEU A 19 -9.793 -4.998 -20.970 1.00 0.00 C ATOM 288 C LEU A 19 -9.855 -6.513 -20.873 1.00 0.00 C ATOM 289 O LEU A 19 -9.519 -7.209 -21.829 1.00 0.00 O ATOM 290 CB LEU A 19 -8.533 -4.482 -20.230 1.00 0.00 C ATOM 291 CG LEU A 19 -8.134 -3.033 -20.590 1.00 0.00 C ATOM 292 CD1 LEU A 19 -7.089 -2.505 -19.596 1.00 0.00 C ATOM 293 CD2 LEU A 19 -7.601 -2.919 -22.028 1.00 0.00 C ATOM 0 H LEU A 19 -10.826 -3.711 -19.698 1.00 0.00 H new ATOM 0 HA LEU A 19 -9.727 -4.743 -22.028 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -8.706 -4.543 -19.156 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -7.697 -5.144 -20.456 1.00 0.00 H new ATOM 0 HG LEU A 19 -9.035 -2.424 -20.526 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -6.817 -1.483 -19.862 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -7.505 -2.519 -18.589 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -6.202 -3.137 -19.631 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -7.333 -1.883 -22.236 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -6.720 -3.551 -22.141 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -8.371 -3.242 -22.728 1.00 0.00 H new ATOM 305 N VAL A 20 -10.363 -7.052 -19.745 1.00 0.00 N ATOM 306 CA VAL A 20 -10.666 -8.472 -19.594 1.00 0.00 C ATOM 307 C VAL A 20 -11.726 -8.928 -20.595 1.00 0.00 C ATOM 308 O VAL A 20 -11.595 -9.947 -21.270 1.00 0.00 O ATOM 309 CB VAL A 20 -11.115 -8.782 -18.166 1.00 0.00 C ATOM 310 CG1 VAL A 20 -11.482 -10.273 -18.007 1.00 0.00 C ATOM 311 CG2 VAL A 20 -9.972 -8.430 -17.192 1.00 0.00 C ATOM 0 H VAL A 20 -10.572 -6.501 -18.913 1.00 0.00 H new ATOM 0 HA VAL A 20 -9.750 -9.026 -19.800 1.00 0.00 H new ATOM 0 HB VAL A 20 -12.001 -8.187 -17.944 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -11.797 -10.463 -16.981 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -12.295 -10.522 -18.689 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -10.613 -10.888 -18.239 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -10.284 -8.648 -16.171 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -9.090 -9.022 -17.436 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -9.733 -7.370 -17.280 1.00 0.00 H new ATOM 321 N THR A 21 -12.793 -8.128 -20.779 1.00 0.00 N ATOM 322 CA THR A 21 -13.904 -8.445 -21.676 1.00 0.00 C ATOM 323 C THR A 21 -13.633 -7.971 -23.104 1.00 0.00 C ATOM 324 O THR A 21 -14.457 -7.315 -23.739 1.00 0.00 O ATOM 325 CB THR A 21 -15.246 -7.880 -21.200 1.00 0.00 C ATOM 326 OG1 THR A 21 -15.401 -8.054 -19.798 1.00 0.00 O ATOM 327 CG2 THR A 21 -16.415 -8.648 -21.836 1.00 0.00 C ATOM 0 H THR A 21 -12.903 -7.234 -20.300 1.00 0.00 H new ATOM 0 HA THR A 21 -13.978 -9.532 -21.664 1.00 0.00 H new ATOM 0 HB THR A 21 -15.253 -6.826 -21.478 1.00 0.00 H new ATOM 0 HG1 THR A 21 -14.860 -7.388 -19.324 1.00 0.00 H new ATOM 0 HG21 THR A 21 -17.359 -8.231 -21.485 1.00 0.00 H new ATOM 0 HG22 THR A 21 -16.361 -8.560 -22.921 1.00 0.00 H new ATOM 0 HG23 THR A 21 -16.356 -9.699 -21.554 1.00 0.00 H new ATOM 335 N LYS A 22 -12.435 -8.271 -23.656 1.00 0.00 N ATOM 336 CA LYS A 22 -12.077 -8.100 -25.065 1.00 0.00 C ATOM 337 C LYS A 22 -12.050 -6.642 -25.561 1.00 0.00 C ATOM 338 O LYS A 22 -12.193 -6.364 -26.749 1.00 0.00 O ATOM 339 CB LYS A 22 -12.990 -9.004 -25.953 1.00 0.00 C ATOM 340 CG LYS A 22 -12.451 -9.375 -27.350 1.00 0.00 C ATOM 341 CD LYS A 22 -13.529 -10.056 -28.217 1.00 0.00 C ATOM 342 CE LYS A 22 -13.082 -10.299 -29.665 1.00 0.00 C ATOM 343 NZ LYS A 22 -14.197 -10.852 -30.471 1.00 0.00 N ATOM 0 H LYS A 22 -11.668 -8.653 -23.103 1.00 0.00 H new ATOM 0 HA LYS A 22 -11.039 -8.421 -25.157 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -13.187 -9.927 -25.408 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -13.947 -8.499 -26.081 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -12.095 -8.476 -27.853 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -11.595 -10.042 -27.244 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -13.801 -11.009 -27.764 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -14.426 -9.437 -28.220 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -12.736 -9.364 -30.106 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -12.239 -10.989 -29.680 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -13.875 -11.009 -31.447 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -14.509 -11.755 -30.059 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -14.991 -10.180 -30.473 1.00 0.00 H new ATOM 357 N LYS A 23 -11.847 -5.684 -24.631 1.00 0.00 N ATOM 358 CA LYS A 23 -11.878 -4.229 -24.783 1.00 0.00 C ATOM 359 C LYS A 23 -13.298 -3.665 -24.700 1.00 0.00 C ATOM 360 O LYS A 23 -13.508 -2.471 -24.900 1.00 0.00 O ATOM 361 CB LYS A 23 -11.151 -3.652 -26.037 1.00 0.00 C ATOM 362 CG LYS A 23 -9.675 -4.062 -26.188 1.00 0.00 C ATOM 363 CD LYS A 23 -9.083 -3.526 -27.507 1.00 0.00 C ATOM 364 CE LYS A 23 -7.642 -3.981 -27.767 1.00 0.00 C ATOM 365 NZ LYS A 23 -7.168 -3.469 -29.076 1.00 0.00 N ATOM 0 H LYS A 23 -11.638 -5.944 -23.667 1.00 0.00 H new ATOM 0 HA LYS A 23 -11.294 -3.890 -23.927 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -11.692 -3.969 -26.928 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -11.207 -2.564 -26.001 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -9.100 -3.679 -25.345 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -9.592 -5.149 -26.163 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -9.712 -3.851 -28.336 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -9.113 -2.437 -27.492 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -6.991 -3.621 -26.971 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -7.589 -5.070 -27.754 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -6.191 -3.785 -29.239 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -7.780 -3.833 -29.834 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -7.200 -2.429 -29.074 1.00 0.00 H new ATOM 379 N CYS A 24 -14.297 -4.502 -24.339 1.00 0.00 N ATOM 380 CA CYS A 24 -15.735 -4.242 -24.347 1.00 0.00 C ATOM 381 C CYS A 24 -16.262 -3.370 -25.476 1.00 0.00 C ATOM 382 O CYS A 24 -16.925 -3.864 -26.388 1.00 0.00 O ATOM 383 CB CYS A 24 -16.314 -3.801 -22.970 1.00 0.00 C ATOM 384 SG CYS A 24 -15.844 -2.129 -22.410 1.00 0.00 S ATOM 0 H CYS A 24 -14.092 -5.446 -24.011 1.00 0.00 H new ATOM 0 HA CYS A 24 -16.125 -5.237 -24.563 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -17.402 -3.855 -23.020 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -15.994 -4.520 -22.216 1.00 0.00 H new