USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=5 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 Single : A 7 SER OG : rot -20:sc= 0.147 USER MOD Single : A 11 LYS NZ :NH3+ 148:sc= 1.26 (180deg=0.193) USER MOD Single : A 15 LYS NZ :NH3+ 165:sc= 2.42 (180deg=2.21) USER MOD Single : A 21 THR OG1 : rot 78:sc= 0.0623 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ -120:sc= 1.97 (180deg=0.669) USER MOD ----------------------------------------------------------------- ATOM 21 N LEU A 2 3.006 2.645 -2.381 1.00 0.00 N ATOM 22 CA LEU A 2 2.001 2.118 -3.281 1.00 0.00 C ATOM 23 C LEU A 2 1.155 3.098 -4.117 1.00 0.00 C ATOM 24 O LEU A 2 0.228 2.585 -4.751 1.00 0.00 O ATOM 25 CB LEU A 2 1.044 1.191 -2.477 1.00 0.00 C ATOM 26 CG LEU A 2 -0.029 1.857 -1.574 1.00 0.00 C ATOM 27 CD1 LEU A 2 -0.939 0.770 -0.981 1.00 0.00 C ATOM 28 CD2 LEU A 2 0.538 2.721 -0.435 1.00 0.00 C ATOM 0 HA LEU A 2 2.597 1.606 -4.036 1.00 0.00 H new ATOM 0 HB2 LEU A 2 0.528 0.546 -3.189 1.00 0.00 H new ATOM 0 HB3 LEU A 2 1.656 0.545 -1.847 1.00 0.00 H new ATOM 0 HG LEU A 2 -0.583 2.538 -2.220 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -1.694 1.234 -0.346 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -1.429 0.225 -1.788 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -0.341 0.079 -0.387 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -0.283 3.146 0.143 1.00 0.00 H new ATOM 0 HD22 LEU A 2 1.159 2.104 0.215 1.00 0.00 H new ATOM 0 HD23 LEU A 2 1.141 3.526 -0.855 1.00 0.00 H new ATOM 40 N PRO A 3 1.296 4.433 -4.272 1.00 0.00 N ATOM 41 CA PRO A 3 0.265 5.262 -4.906 1.00 0.00 C ATOM 42 C PRO A 3 0.177 5.053 -6.410 1.00 0.00 C ATOM 43 O PRO A 3 -0.763 5.542 -7.034 1.00 0.00 O ATOM 44 CB PRO A 3 0.698 6.697 -4.567 1.00 0.00 C ATOM 45 CG PRO A 3 2.223 6.615 -4.492 1.00 0.00 C ATOM 46 CD PRO A 3 2.449 5.242 -3.860 1.00 0.00 C ATOM 0 HA PRO A 3 -0.733 5.013 -4.544 1.00 0.00 H new ATOM 0 HB2 PRO A 3 0.373 7.403 -5.331 1.00 0.00 H new ATOM 0 HB3 PRO A 3 0.269 7.031 -3.622 1.00 0.00 H new ATOM 0 HG2 PRO A 3 2.682 6.689 -5.478 1.00 0.00 H new ATOM 0 HG3 PRO A 3 2.643 7.416 -3.884 1.00 0.00 H new ATOM 0 HD2 PRO A 3 3.384 4.799 -4.204 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.511 5.314 -2.774 1.00 0.00 H new ATOM 54 N ILE A 4 1.123 4.306 -7.008 1.00 0.00 N ATOM 55 CA ILE A 4 1.084 3.823 -8.379 1.00 0.00 C ATOM 56 C ILE A 4 -0.110 2.900 -8.598 1.00 0.00 C ATOM 57 O ILE A 4 -0.817 2.981 -9.599 1.00 0.00 O ATOM 58 CB ILE A 4 2.388 3.105 -8.738 1.00 0.00 C ATOM 59 CG1 ILE A 4 3.610 4.023 -8.470 1.00 0.00 C ATOM 60 CG2 ILE A 4 2.346 2.651 -10.217 1.00 0.00 C ATOM 61 CD1 ILE A 4 4.961 3.317 -8.651 1.00 0.00 C ATOM 0 H ILE A 4 1.969 4.016 -6.517 1.00 0.00 H new ATOM 0 HA ILE A 4 0.973 4.686 -9.036 1.00 0.00 H new ATOM 0 HB ILE A 4 2.493 2.222 -8.107 1.00 0.00 H new ATOM 0 HG12 ILE A 4 3.564 4.880 -9.142 1.00 0.00 H new ATOM 0 HG13 ILE A 4 3.546 4.412 -7.454 1.00 0.00 H new ATOM 0 HG21 ILE A 4 3.276 2.141 -10.468 1.00 0.00 H new ATOM 0 HG22 ILE A 4 1.507 1.971 -10.365 1.00 0.00 H new ATOM 0 HG23 ILE A 4 2.225 3.522 -10.862 1.00 0.00 H new ATOM 0 HD11 ILE A 4 5.769 4.020 -8.447 1.00 0.00 H new ATOM 0 HD12 ILE A 4 5.028 2.477 -7.960 1.00 0.00 H new ATOM 0 HD13 ILE A 4 5.047 2.952 -9.675 1.00 0.00 H new ATOM 73 N LEU A 5 -0.406 2.016 -7.623 1.00 0.00 N ATOM 74 CA LEU A 5 -1.558 1.131 -7.654 1.00 0.00 C ATOM 75 C LEU A 5 -2.857 1.924 -7.632 1.00 0.00 C ATOM 76 O LEU A 5 -3.778 1.667 -8.403 1.00 0.00 O ATOM 77 CB LEU A 5 -1.549 0.142 -6.455 1.00 0.00 C ATOM 78 CG LEU A 5 -0.522 -1.015 -6.532 1.00 0.00 C ATOM 79 CD1 LEU A 5 0.947 -0.573 -6.438 1.00 0.00 C ATOM 80 CD2 LEU A 5 -0.812 -2.029 -5.414 1.00 0.00 C ATOM 0 H LEU A 5 0.166 1.906 -6.785 1.00 0.00 H new ATOM 0 HA LEU A 5 -1.495 0.563 -8.582 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -1.359 0.709 -5.544 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -2.545 -0.290 -6.359 1.00 0.00 H new ATOM 0 HG LEU A 5 -0.645 -1.457 -7.521 1.00 0.00 H new ATOM 0 HD11 LEU A 5 1.595 -1.447 -6.501 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.175 0.107 -7.258 1.00 0.00 H new ATOM 0 HD13 LEU A 5 1.114 -0.065 -5.488 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -0.090 -2.844 -5.466 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.732 -1.535 -4.445 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -1.819 -2.427 -5.536 1.00 0.00 H new ATOM 92 N ALA A 6 -2.930 2.958 -6.770 1.00 0.00 N ATOM 93 CA ALA A 6 -4.055 3.865 -6.688 1.00 0.00 C ATOM 94 C ALA A 6 -4.276 4.686 -7.956 1.00 0.00 C ATOM 95 O ALA A 6 -5.398 4.802 -8.448 1.00 0.00 O ATOM 96 CB ALA A 6 -3.865 4.802 -5.479 1.00 0.00 C ATOM 0 H ALA A 6 -2.187 3.176 -6.106 1.00 0.00 H new ATOM 0 HA ALA A 6 -4.948 3.252 -6.566 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -4.710 5.487 -5.413 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -3.806 4.210 -4.566 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -2.944 5.372 -5.602 1.00 0.00 H new ATOM 102 N SER A 7 -3.208 5.254 -8.555 1.00 0.00 N ATOM 103 CA SER A 7 -3.304 6.004 -9.803 1.00 0.00 C ATOM 104 C SER A 7 -3.718 5.150 -10.991 1.00 0.00 C ATOM 105 O SER A 7 -4.586 5.540 -11.775 1.00 0.00 O ATOM 106 CB SER A 7 -2.024 6.829 -10.121 1.00 0.00 C ATOM 107 OG SER A 7 -0.903 6.010 -10.449 1.00 0.00 O ATOM 0 H SER A 7 -2.261 5.200 -8.179 1.00 0.00 H new ATOM 0 HA SER A 7 -4.110 6.717 -9.632 1.00 0.00 H new ATOM 0 HB2 SER A 7 -2.230 7.504 -10.952 1.00 0.00 H new ATOM 0 HB3 SER A 7 -1.775 7.450 -9.260 1.00 0.00 H new ATOM 0 HG SER A 7 -1.049 5.104 -10.106 1.00 0.00 H new ATOM 113 N LEU A 8 -3.157 3.929 -11.124 1.00 0.00 N ATOM 114 CA LEU A 8 -3.593 2.952 -12.104 1.00 0.00 C ATOM 115 C LEU A 8 -5.030 2.499 -11.890 1.00 0.00 C ATOM 116 O LEU A 8 -5.826 2.506 -12.825 1.00 0.00 O ATOM 117 CB LEU A 8 -2.667 1.712 -12.123 1.00 0.00 C ATOM 118 CG LEU A 8 -1.255 1.983 -12.687 1.00 0.00 C ATOM 119 CD1 LEU A 8 -0.350 0.766 -12.444 1.00 0.00 C ATOM 120 CD2 LEU A 8 -1.276 2.333 -14.184 1.00 0.00 C ATOM 0 H LEU A 8 -2.384 3.606 -10.542 1.00 0.00 H new ATOM 0 HA LEU A 8 -3.539 3.461 -13.066 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -2.572 1.328 -11.107 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -3.139 0.929 -12.717 1.00 0.00 H new ATOM 0 HG LEU A 8 -0.858 2.850 -12.159 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.644 0.966 -12.845 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -0.278 0.574 -11.373 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -0.773 -0.107 -12.941 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -0.258 2.514 -14.530 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -1.708 1.504 -14.745 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -1.877 3.229 -14.340 1.00 0.00 H new ATOM 132 N ALA A 9 -5.450 2.167 -10.655 1.00 0.00 N ATOM 133 CA ALA A 9 -6.824 1.796 -10.366 1.00 0.00 C ATOM 134 C ALA A 9 -7.821 2.913 -10.662 1.00 0.00 C ATOM 135 O ALA A 9 -8.840 2.717 -11.323 1.00 0.00 O ATOM 136 CB ALA A 9 -6.943 1.376 -8.889 1.00 0.00 C ATOM 0 H ALA A 9 -4.838 2.152 -9.839 1.00 0.00 H new ATOM 0 HA ALA A 9 -7.075 0.964 -11.025 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -7.974 1.098 -8.672 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -6.290 0.525 -8.699 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -6.650 2.208 -8.249 1.00 0.00 H new ATOM 142 N ALA A 10 -7.503 4.153 -10.258 1.00 0.00 N ATOM 143 CA ALA A 10 -8.382 5.287 -10.418 1.00 0.00 C ATOM 144 C ALA A 10 -8.473 5.822 -11.842 1.00 0.00 C ATOM 145 O ALA A 10 -9.340 6.642 -12.145 1.00 0.00 O ATOM 146 CB ALA A 10 -7.913 6.417 -9.481 1.00 0.00 C ATOM 0 H ALA A 10 -6.617 4.383 -9.809 1.00 0.00 H new ATOM 0 HA ALA A 10 -9.383 4.937 -10.165 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -8.570 7.279 -9.594 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -7.944 6.070 -8.448 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -6.893 6.702 -9.737 1.00 0.00 H new ATOM 152 N LYS A 11 -7.567 5.430 -12.760 1.00 0.00 N ATOM 153 CA LYS A 11 -7.606 5.900 -14.138 1.00 0.00 C ATOM 154 C LYS A 11 -7.718 4.770 -15.160 1.00 0.00 C ATOM 155 O LYS A 11 -8.109 5.005 -16.306 1.00 0.00 O ATOM 156 CB LYS A 11 -6.340 6.745 -14.440 1.00 0.00 C ATOM 157 CG LYS A 11 -6.116 7.976 -13.527 1.00 0.00 C ATOM 158 CD LYS A 11 -6.813 9.290 -13.951 1.00 0.00 C ATOM 159 CE LYS A 11 -8.328 9.429 -13.716 1.00 0.00 C ATOM 160 NZ LYS A 11 -8.678 9.261 -12.288 1.00 0.00 N ATOM 0 H LYS A 11 -6.801 4.787 -12.560 1.00 0.00 H new ATOM 0 HA LYS A 11 -8.507 6.506 -14.235 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.467 6.097 -14.364 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.393 7.088 -15.473 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.453 7.721 -12.522 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.044 8.164 -13.465 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.320 10.110 -13.428 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.628 9.434 -15.016 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -8.661 10.408 -14.060 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -8.858 8.685 -14.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -9.504 9.851 -12.061 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -8.903 8.263 -12.101 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.873 9.551 -11.697 1.00 0.00 H new ATOM 174 N PHE A 12 -7.404 3.511 -14.801 1.00 0.00 N ATOM 175 CA PHE A 12 -7.516 2.366 -15.692 1.00 0.00 C ATOM 176 C PHE A 12 -8.458 1.300 -15.164 1.00 0.00 C ATOM 177 O PHE A 12 -8.816 0.403 -15.919 1.00 0.00 O ATOM 178 CB PHE A 12 -6.137 1.708 -15.982 1.00 0.00 C ATOM 179 CG PHE A 12 -5.337 2.538 -16.949 1.00 0.00 C ATOM 180 CD1 PHE A 12 -4.668 3.699 -16.528 1.00 0.00 C ATOM 181 CD2 PHE A 12 -5.226 2.140 -18.292 1.00 0.00 C ATOM 182 CE1 PHE A 12 -3.929 4.467 -17.437 1.00 0.00 C ATOM 183 CE2 PHE A 12 -4.480 2.899 -19.204 1.00 0.00 C ATOM 184 CZ PHE A 12 -3.837 4.068 -18.776 1.00 0.00 C ATOM 0 H PHE A 12 -7.062 3.269 -13.871 1.00 0.00 H new ATOM 0 HA PHE A 12 -7.926 2.771 -16.617 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -5.582 1.592 -15.051 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -6.286 0.709 -16.391 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -4.724 4.003 -15.493 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -5.721 1.240 -18.625 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -3.431 5.366 -17.105 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -4.401 2.584 -20.234 1.00 0.00 H new ATOM 0 HZ PHE A 12 -3.271 4.661 -19.479 1.00 0.00 H new ATOM 194 N GLY A 13 -8.955 1.385 -13.911 1.00 0.00 N ATOM 195 CA GLY A 13 -9.974 0.479 -13.360 1.00 0.00 C ATOM 196 C GLY A 13 -11.203 0.224 -14.211 1.00 0.00 C ATOM 197 O GLY A 13 -11.469 -0.933 -14.526 1.00 0.00 O ATOM 0 H GLY A 13 -8.652 2.098 -13.247 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -9.499 -0.480 -13.156 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -10.303 0.882 -12.402 1.00 0.00 H new ATOM 201 N PRO A 14 -11.963 1.218 -14.674 1.00 0.00 N ATOM 202 CA PRO A 14 -13.126 0.967 -15.524 1.00 0.00 C ATOM 203 C PRO A 14 -12.723 0.546 -16.926 1.00 0.00 C ATOM 204 O PRO A 14 -13.540 -0.030 -17.638 1.00 0.00 O ATOM 205 CB PRO A 14 -13.898 2.300 -15.509 1.00 0.00 C ATOM 206 CG PRO A 14 -12.861 3.352 -15.102 1.00 0.00 C ATOM 207 CD PRO A 14 -11.965 2.581 -14.135 1.00 0.00 C ATOM 0 HA PRO A 14 -13.736 0.139 -15.162 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -14.322 2.522 -16.488 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -14.727 2.268 -14.802 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -12.303 3.725 -15.961 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -13.325 4.215 -14.624 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -10.959 3.000 -14.101 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -12.356 2.609 -13.118 1.00 0.00 H new ATOM 215 N LYS A 15 -11.472 0.809 -17.362 1.00 0.00 N ATOM 216 CA LYS A 15 -10.962 0.233 -18.594 1.00 0.00 C ATOM 217 C LYS A 15 -10.740 -1.268 -18.459 1.00 0.00 C ATOM 218 O LYS A 15 -11.075 -2.035 -19.355 1.00 0.00 O ATOM 219 CB LYS A 15 -9.625 0.865 -19.072 1.00 0.00 C ATOM 220 CG LYS A 15 -9.607 2.401 -19.183 1.00 0.00 C ATOM 221 CD LYS A 15 -8.428 2.857 -20.067 1.00 0.00 C ATOM 222 CE LYS A 15 -8.089 4.355 -20.036 1.00 0.00 C ATOM 223 NZ LYS A 15 -7.260 4.700 -18.859 1.00 0.00 N ATOM 0 H LYS A 15 -10.812 1.414 -16.873 1.00 0.00 H new ATOM 0 HA LYS A 15 -11.733 0.447 -19.334 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -8.836 0.561 -18.384 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -9.377 0.447 -20.047 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -10.547 2.753 -19.608 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -9.520 2.844 -18.191 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -7.541 2.300 -19.767 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -8.646 2.578 -21.098 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -7.559 4.628 -20.948 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -9.010 4.937 -20.017 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -6.840 5.642 -18.994 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -7.854 4.705 -18.005 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -6.503 3.996 -18.749 1.00 0.00 H new ATOM 237 N LEU A 16 -10.172 -1.709 -17.317 1.00 0.00 N ATOM 238 CA LEU A 16 -9.702 -3.060 -17.060 1.00 0.00 C ATOM 239 C LEU A 16 -10.778 -4.117 -17.190 1.00 0.00 C ATOM 240 O LEU A 16 -10.594 -5.111 -17.887 1.00 0.00 O ATOM 241 CB LEU A 16 -9.050 -3.095 -15.653 1.00 0.00 C ATOM 242 CG LEU A 16 -8.253 -4.369 -15.286 1.00 0.00 C ATOM 243 CD1 LEU A 16 -7.158 -4.019 -14.266 1.00 0.00 C ATOM 244 CD2 LEU A 16 -9.129 -5.492 -14.704 1.00 0.00 C ATOM 0 H LEU A 16 -10.028 -1.091 -16.518 1.00 0.00 H new ATOM 0 HA LEU A 16 -8.970 -3.309 -17.828 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -8.381 -2.239 -15.567 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -9.837 -2.960 -14.910 1.00 0.00 H new ATOM 0 HG LEU A 16 -7.823 -4.741 -16.216 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -6.599 -4.919 -14.010 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.481 -3.281 -14.697 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -7.617 -3.608 -13.366 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -8.506 -6.355 -14.469 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -9.617 -5.139 -13.796 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -9.886 -5.779 -15.434 1.00 0.00 H new ATOM 256 N PHE A 17 -11.965 -3.898 -16.590 1.00 0.00 N ATOM 257 CA PHE A 17 -13.086 -4.822 -16.689 1.00 0.00 C ATOM 258 C PHE A 17 -13.565 -5.009 -18.123 1.00 0.00 C ATOM 259 O PHE A 17 -13.802 -6.121 -18.589 1.00 0.00 O ATOM 260 CB PHE A 17 -14.271 -4.352 -15.808 1.00 0.00 C ATOM 261 CG PHE A 17 -13.834 -4.261 -14.373 1.00 0.00 C ATOM 262 CD1 PHE A 17 -13.758 -3.017 -13.725 1.00 0.00 C ATOM 263 CD2 PHE A 17 -13.479 -5.421 -13.662 1.00 0.00 C ATOM 264 CE1 PHE A 17 -13.323 -2.930 -12.396 1.00 0.00 C ATOM 265 CE2 PHE A 17 -13.045 -5.338 -12.333 1.00 0.00 C ATOM 266 CZ PHE A 17 -12.966 -4.091 -11.700 1.00 0.00 C ATOM 0 H PHE A 17 -12.162 -3.072 -16.025 1.00 0.00 H new ATOM 0 HA PHE A 17 -12.721 -5.784 -16.329 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -14.628 -3.381 -16.151 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -15.104 -5.049 -15.901 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -14.038 -2.119 -14.256 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -13.542 -6.385 -14.145 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -13.263 -1.968 -11.909 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -12.771 -6.235 -11.797 1.00 0.00 H new ATOM 0 HZ PHE A 17 -12.630 -4.025 -10.676 1.00 0.00 H new ATOM 276 N CYS A 18 -13.656 -3.909 -18.895 1.00 0.00 N ATOM 277 CA CYS A 18 -13.930 -3.978 -20.318 1.00 0.00 C ATOM 278 C CYS A 18 -12.835 -4.623 -21.145 1.00 0.00 C ATOM 279 O CYS A 18 -13.137 -5.332 -22.099 1.00 0.00 O ATOM 280 CB CYS A 18 -14.278 -2.594 -20.918 1.00 0.00 C ATOM 281 SG CYS A 18 -16.025 -2.174 -20.648 1.00 0.00 S ATOM 0 H CYS A 18 -13.540 -2.960 -18.540 1.00 0.00 H new ATOM 0 HA CYS A 18 -14.800 -4.632 -20.379 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -13.645 -1.830 -20.466 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -14.063 -2.595 -21.987 1.00 0.00 H new ATOM 286 N LEU A 19 -11.545 -4.398 -20.830 1.00 0.00 N ATOM 287 CA LEU A 19 -10.423 -5.056 -21.483 1.00 0.00 C ATOM 288 C LEU A 19 -10.421 -6.567 -21.300 1.00 0.00 C ATOM 289 O LEU A 19 -10.217 -7.298 -22.267 1.00 0.00 O ATOM 290 CB LEU A 19 -9.067 -4.468 -21.020 1.00 0.00 C ATOM 291 CG LEU A 19 -8.791 -3.036 -21.529 1.00 0.00 C ATOM 292 CD1 LEU A 19 -7.601 -2.421 -20.777 1.00 0.00 C ATOM 293 CD2 LEU A 19 -8.532 -3.001 -23.044 1.00 0.00 C ATOM 0 H LEU A 19 -11.261 -3.742 -20.102 1.00 0.00 H new ATOM 0 HA LEU A 19 -10.553 -4.859 -22.547 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -9.038 -4.466 -19.930 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -8.265 -5.123 -21.359 1.00 0.00 H new ATOM 0 HG LEU A 19 -9.686 -2.446 -21.334 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -7.419 -1.412 -21.147 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -7.825 -2.382 -19.711 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -6.713 -3.032 -20.939 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -8.343 -1.974 -23.357 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -7.665 -3.618 -23.279 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -9.405 -3.386 -23.571 1.00 0.00 H new ATOM 305 N VAL A 20 -10.719 -7.063 -20.077 1.00 0.00 N ATOM 306 CA VAL A 20 -10.899 -8.485 -19.786 1.00 0.00 C ATOM 307 C VAL A 20 -12.032 -9.083 -20.610 1.00 0.00 C ATOM 308 O VAL A 20 -11.881 -10.128 -21.241 1.00 0.00 O ATOM 309 CB VAL A 20 -11.127 -8.718 -18.292 1.00 0.00 C ATOM 310 CG1 VAL A 20 -11.495 -10.187 -17.990 1.00 0.00 C ATOM 311 CG2 VAL A 20 -9.835 -8.355 -17.532 1.00 0.00 C ATOM 0 H VAL A 20 -10.841 -6.468 -19.258 1.00 0.00 H new ATOM 0 HA VAL A 20 -9.979 -8.996 -20.069 1.00 0.00 H new ATOM 0 HB VAL A 20 -11.959 -8.091 -17.971 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -11.649 -10.311 -16.918 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -12.410 -10.449 -18.520 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -10.686 -10.840 -18.318 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -9.983 -8.517 -16.464 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -9.017 -8.984 -17.884 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -9.590 -7.308 -17.710 1.00 0.00 H new ATOM 321 N THR A 21 -13.175 -8.378 -20.723 1.00 0.00 N ATOM 322 CA THR A 21 -14.287 -8.770 -21.592 1.00 0.00 C ATOM 323 C THR A 21 -14.036 -8.363 -23.045 1.00 0.00 C ATOM 324 O THR A 21 -14.859 -7.732 -23.706 1.00 0.00 O ATOM 325 CB THR A 21 -15.629 -8.213 -21.117 1.00 0.00 C ATOM 326 OG1 THR A 21 -15.762 -8.424 -19.719 1.00 0.00 O ATOM 327 CG2 THR A 21 -16.814 -8.960 -21.752 1.00 0.00 C ATOM 0 H THR A 21 -13.347 -7.515 -20.207 1.00 0.00 H new ATOM 0 HA THR A 21 -14.342 -9.857 -21.536 1.00 0.00 H new ATOM 0 HB THR A 21 -15.644 -7.158 -21.392 1.00 0.00 H new ATOM 0 HG1 THR A 21 -15.230 -7.758 -19.236 1.00 0.00 H new ATOM 0 HG21 THR A 21 -17.749 -8.534 -21.389 1.00 0.00 H new ATOM 0 HG22 THR A 21 -16.767 -8.861 -22.837 1.00 0.00 H new ATOM 0 HG23 THR A 21 -16.766 -10.015 -21.481 1.00 0.00 H new ATOM 335 N LYS A 22 -12.844 -8.725 -23.573 1.00 0.00 N ATOM 336 CA LYS A 22 -12.415 -8.643 -24.964 1.00 0.00 C ATOM 337 C LYS A 22 -12.502 -7.239 -25.567 1.00 0.00 C ATOM 338 O LYS A 22 -12.837 -7.048 -26.733 1.00 0.00 O ATOM 339 CB LYS A 22 -13.156 -9.740 -25.790 1.00 0.00 C ATOM 340 CG LYS A 22 -12.408 -10.389 -26.981 1.00 0.00 C ATOM 341 CD LYS A 22 -12.478 -9.586 -28.295 1.00 0.00 C ATOM 342 CE LYS A 22 -12.204 -10.382 -29.577 1.00 0.00 C ATOM 343 NZ LYS A 22 -10.808 -10.872 -29.598 1.00 0.00 N ATOM 0 H LYS A 22 -12.109 -9.111 -22.980 1.00 0.00 H new ATOM 0 HA LYS A 22 -11.345 -8.848 -25.004 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -13.444 -10.536 -25.104 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -14.077 -9.302 -26.174 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -11.361 -10.522 -26.707 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -12.821 -11.383 -27.155 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -13.468 -9.137 -28.373 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -11.761 -8.767 -28.237 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -12.892 -11.225 -29.642 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -12.387 -9.753 -30.448 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -10.641 -11.408 -30.473 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -10.156 -10.063 -29.558 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -10.644 -11.489 -28.777 1.00 0.00 H new ATOM 357 N LYS A 23 -12.171 -6.205 -24.766 1.00 0.00 N ATOM 358 CA LYS A 23 -12.382 -4.805 -25.106 1.00 0.00 C ATOM 359 C LYS A 23 -13.840 -4.459 -25.406 1.00 0.00 C ATOM 360 O LYS A 23 -14.207 -4.174 -26.546 1.00 0.00 O ATOM 361 CB LYS A 23 -11.444 -4.262 -26.221 1.00 0.00 C ATOM 362 CG LYS A 23 -11.467 -2.723 -26.373 1.00 0.00 C ATOM 363 CD LYS A 23 -11.620 -2.238 -27.833 1.00 0.00 C ATOM 364 CE LYS A 23 -12.782 -1.254 -28.067 1.00 0.00 C ATOM 365 NZ LYS A 23 -14.088 -1.938 -27.965 1.00 0.00 N ATOM 0 H LYS A 23 -11.742 -6.335 -23.850 1.00 0.00 H new ATOM 0 HA LYS A 23 -12.104 -4.285 -24.189 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -10.423 -4.580 -26.009 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -11.728 -4.714 -27.171 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -12.289 -2.322 -25.780 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -10.545 -2.313 -25.960 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -10.690 -1.761 -28.142 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -11.762 -3.106 -28.477 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -12.732 -0.448 -27.335 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -12.683 -0.797 -29.052 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -14.600 -1.845 -28.866 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -13.937 -2.945 -27.755 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -14.648 -1.506 -27.202 1.00 0.00 H new ATOM 379 N CYS A 24 -14.727 -4.465 -24.393 1.00 0.00 N ATOM 380 CA CYS A 24 -16.123 -4.083 -24.578 1.00 0.00 C ATOM 381 C CYS A 24 -16.342 -2.583 -24.811 1.00 0.00 C ATOM 382 O CYS A 24 -15.778 -1.946 -25.713 1.00 0.00 O ATOM 383 CB CYS A 24 -17.016 -4.559 -23.396 1.00 0.00 C ATOM 384 SG CYS A 24 -16.797 -3.639 -21.833 1.00 0.00 S ATOM 0 H CYS A 24 -14.491 -4.733 -23.437 1.00 0.00 H new ATOM 0 HA CYS A 24 -16.422 -4.594 -25.493 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -18.061 -4.485 -23.699 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -16.812 -5.613 -23.210 1.00 0.00 H new