USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 208 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 21 THR OG1 : rot -86:sc= 0.787 USER MOD Set 1.2: A 24 SER OG : rot 104:sc= 1.7 USER MOD Single : A 1 PHE N :NH3+ -131:sc= 0.891 (180deg=-0.181) USER MOD Single : A 7 SER OG : rot -170:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -156:sc= 1.21 (180deg=-0.265) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -145:sc= 2.32 (180deg=0.405) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -13.373 -27.343 0.083 1.00 0.00 N ATOM 2 CA PHE A 1 -13.309 -26.900 -1.290 1.00 0.00 C ATOM 3 C PHE A 1 -11.950 -26.274 -1.571 1.00 0.00 C ATOM 4 O PHE A 1 -10.944 -26.978 -1.546 1.00 0.00 O ATOM 5 CB PHE A 1 -14.564 -26.095 -1.763 1.00 0.00 C ATOM 6 CG PHE A 1 -14.941 -24.913 -0.903 1.00 0.00 C ATOM 7 CD1 PHE A 1 -15.565 -25.092 0.345 1.00 0.00 C ATOM 8 CD2 PHE A 1 -14.749 -23.603 -1.375 1.00 0.00 C ATOM 9 CE1 PHE A 1 -15.934 -23.990 1.127 1.00 0.00 C ATOM 10 CE2 PHE A 1 -15.113 -22.498 -0.597 1.00 0.00 C ATOM 11 CZ PHE A 1 -15.699 -22.692 0.659 1.00 0.00 C ATOM 0 H1 PHE A 1 -13.726 -28.321 0.116 1.00 0.00 H new ATOM 0 H2 PHE A 1 -12.423 -27.303 0.505 1.00 0.00 H new ATOM 0 H3 PHE A 1 -14.016 -26.725 0.618 1.00 0.00 H new ATOM 0 HA PHE A 1 -13.374 -27.771 -1.942 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -14.385 -25.741 -2.778 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -15.414 -26.775 -1.808 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -15.762 -26.091 0.705 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -14.315 -23.447 -2.351 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -16.399 -24.142 2.090 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -14.942 -21.497 -0.965 1.00 0.00 H new ATOM 0 HZ PHE A 1 -15.970 -21.841 1.267 1.00 0.00 H new ATOM 21 N LEU A 2 -11.859 -24.963 -1.844 1.00 0.00 N ATOM 22 CA LEU A 2 -10.606 -24.307 -2.164 1.00 0.00 C ATOM 23 C LEU A 2 -10.784 -22.812 -1.944 1.00 0.00 C ATOM 24 O LEU A 2 -11.931 -22.361 -1.930 1.00 0.00 O ATOM 25 CB LEU A 2 -10.113 -24.604 -3.617 1.00 0.00 C ATOM 26 CG LEU A 2 -10.896 -23.979 -4.800 1.00 0.00 C ATOM 27 CD1 LEU A 2 -10.072 -24.118 -6.090 1.00 0.00 C ATOM 28 CD2 LEU A 2 -12.283 -24.604 -5.020 1.00 0.00 C ATOM 0 H LEU A 2 -12.663 -24.336 -1.846 1.00 0.00 H new ATOM 0 HA LEU A 2 -9.831 -24.703 -1.507 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -9.077 -24.272 -3.691 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -10.112 -25.685 -3.753 1.00 0.00 H new ATOM 0 HG LEU A 2 -11.058 -22.932 -4.545 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -10.622 -23.679 -6.922 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -9.120 -23.601 -5.971 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -9.889 -25.173 -6.293 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -12.772 -24.117 -5.864 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -12.174 -25.668 -5.229 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -12.888 -24.471 -4.123 1.00 0.00 H new ATOM 40 N PRO A 3 -9.764 -21.977 -1.762 1.00 0.00 N ATOM 41 CA PRO A 3 -9.950 -20.531 -1.660 1.00 0.00 C ATOM 42 C PRO A 3 -10.221 -19.908 -3.026 1.00 0.00 C ATOM 43 O PRO A 3 -9.315 -19.374 -3.662 1.00 0.00 O ATOM 44 CB PRO A 3 -8.625 -20.050 -1.041 1.00 0.00 C ATOM 45 CG PRO A 3 -7.589 -21.072 -1.520 1.00 0.00 C ATOM 46 CD PRO A 3 -8.377 -22.381 -1.503 1.00 0.00 C ATOM 0 HA PRO A 3 -10.814 -20.245 -1.060 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -8.373 -19.043 -1.374 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -8.682 -20.021 0.047 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -7.218 -20.836 -2.517 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -6.723 -21.112 -0.859 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -8.016 -23.072 -2.265 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -8.284 -22.888 -0.543 1.00 0.00 H new ATOM 54 N ILE A 4 -11.490 -19.939 -3.486 1.00 0.00 N ATOM 55 CA ILE A 4 -11.915 -19.562 -4.832 1.00 0.00 C ATOM 56 C ILE A 4 -11.524 -18.139 -5.203 1.00 0.00 C ATOM 57 O ILE A 4 -11.018 -17.885 -6.293 1.00 0.00 O ATOM 58 CB ILE A 4 -13.428 -19.746 -5.009 1.00 0.00 C ATOM 59 CG1 ILE A 4 -13.853 -21.194 -4.655 1.00 0.00 C ATOM 60 CG2 ILE A 4 -13.841 -19.395 -6.460 1.00 0.00 C ATOM 61 CD1 ILE A 4 -15.371 -21.419 -4.668 1.00 0.00 C ATOM 0 H ILE A 4 -12.269 -20.240 -2.900 1.00 0.00 H new ATOM 0 HA ILE A 4 -11.387 -20.233 -5.509 1.00 0.00 H new ATOM 0 HB ILE A 4 -13.941 -19.069 -4.326 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -13.388 -21.881 -5.362 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -13.467 -21.444 -3.667 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -14.917 -19.529 -6.575 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -13.580 -18.358 -6.672 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -13.317 -20.050 -7.156 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -15.587 -22.456 -4.410 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -15.843 -20.758 -3.941 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -15.762 -21.203 -5.662 1.00 0.00 H new ATOM 73 N LEU A 5 -11.700 -17.178 -4.276 1.00 0.00 N ATOM 74 CA LEU A 5 -11.345 -15.783 -4.460 1.00 0.00 C ATOM 75 C LEU A 5 -9.854 -15.572 -4.705 1.00 0.00 C ATOM 76 O LEU A 5 -9.461 -14.807 -5.581 1.00 0.00 O ATOM 77 CB LEU A 5 -11.776 -14.921 -3.240 1.00 0.00 C ATOM 78 CG LEU A 5 -13.298 -14.814 -2.955 1.00 0.00 C ATOM 79 CD1 LEU A 5 -14.103 -14.387 -4.193 1.00 0.00 C ATOM 80 CD2 LEU A 5 -13.917 -16.067 -2.309 1.00 0.00 C ATOM 0 H LEU A 5 -12.104 -17.369 -3.359 1.00 0.00 H new ATOM 0 HA LEU A 5 -11.886 -15.464 -5.351 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -11.293 -15.326 -2.351 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -11.386 -13.913 -3.383 1.00 0.00 H new ATOM 0 HG LEU A 5 -13.370 -14.022 -2.210 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -15.161 -14.328 -3.937 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -13.757 -13.411 -4.533 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -13.963 -15.119 -4.988 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -14.982 -15.904 -2.146 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -13.778 -16.923 -2.969 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -13.429 -16.263 -1.354 1.00 0.00 H new ATOM 92 N ALA A 6 -8.981 -16.283 -3.958 1.00 0.00 N ATOM 93 CA ALA A 6 -7.545 -16.237 -4.149 1.00 0.00 C ATOM 94 C ALA A 6 -7.118 -16.808 -5.496 1.00 0.00 C ATOM 95 O ALA A 6 -6.327 -16.206 -6.218 1.00 0.00 O ATOM 96 CB ALA A 6 -6.838 -16.994 -3.008 1.00 0.00 C ATOM 0 H ALA A 6 -9.272 -16.905 -3.204 1.00 0.00 H new ATOM 0 HA ALA A 6 -7.251 -15.188 -4.135 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -5.759 -16.955 -3.159 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -7.088 -16.530 -2.054 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -7.166 -18.033 -3.003 1.00 0.00 H new ATOM 102 N SER A 7 -7.694 -17.962 -5.891 1.00 0.00 N ATOM 103 CA SER A 7 -7.478 -18.578 -7.195 1.00 0.00 C ATOM 104 C SER A 7 -7.935 -17.710 -8.352 1.00 0.00 C ATOM 105 O SER A 7 -7.242 -17.570 -9.358 1.00 0.00 O ATOM 106 CB SER A 7 -8.222 -19.931 -7.336 1.00 0.00 C ATOM 107 OG SER A 7 -7.784 -20.847 -6.334 1.00 0.00 O ATOM 0 H SER A 7 -8.330 -18.492 -5.296 1.00 0.00 H new ATOM 0 HA SER A 7 -6.398 -18.720 -7.242 1.00 0.00 H new ATOM 0 HB2 SER A 7 -9.297 -19.773 -7.248 1.00 0.00 H new ATOM 0 HB3 SER A 7 -8.041 -20.351 -8.325 1.00 0.00 H new ATOM 0 HG SER A 7 -8.140 -21.739 -6.528 1.00 0.00 H new ATOM 113 N LEU A 8 -9.119 -17.075 -8.229 1.00 0.00 N ATOM 114 CA LEU A 8 -9.648 -16.139 -9.204 1.00 0.00 C ATOM 115 C LEU A 8 -8.774 -14.904 -9.348 1.00 0.00 C ATOM 116 O LEU A 8 -8.414 -14.516 -10.457 1.00 0.00 O ATOM 117 CB LEU A 8 -11.103 -15.762 -8.809 1.00 0.00 C ATOM 118 CG LEU A 8 -11.947 -14.938 -9.818 1.00 0.00 C ATOM 119 CD1 LEU A 8 -11.652 -13.428 -9.794 1.00 0.00 C ATOM 120 CD2 LEU A 8 -11.872 -15.488 -11.252 1.00 0.00 C ATOM 0 H LEU A 8 -9.735 -17.211 -7.428 1.00 0.00 H new ATOM 0 HA LEU A 8 -9.652 -16.621 -10.181 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -11.642 -16.687 -8.601 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -11.060 -15.201 -7.875 1.00 0.00 H new ATOM 0 HG LEU A 8 -12.972 -15.059 -9.469 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -12.281 -12.923 -10.527 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -11.862 -13.032 -8.800 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -10.603 -13.258 -10.038 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -12.482 -14.870 -11.911 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -10.837 -15.472 -11.594 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -12.243 -16.513 -11.269 1.00 0.00 H new ATOM 132 N ALA A 9 -8.342 -14.297 -8.224 1.00 0.00 N ATOM 133 CA ALA A 9 -7.435 -13.166 -8.209 1.00 0.00 C ATOM 134 C ALA A 9 -6.068 -13.479 -8.809 1.00 0.00 C ATOM 135 O ALA A 9 -5.523 -12.702 -9.591 1.00 0.00 O ATOM 136 CB ALA A 9 -7.275 -12.668 -6.761 1.00 0.00 C ATOM 0 H ALA A 9 -8.628 -14.596 -7.292 1.00 0.00 H new ATOM 0 HA ALA A 9 -7.874 -12.391 -8.838 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -6.594 -11.817 -6.742 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -8.247 -12.364 -6.371 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -6.871 -13.470 -6.143 1.00 0.00 H new ATOM 142 N ALA A 10 -5.501 -14.660 -8.493 1.00 0.00 N ATOM 143 CA ALA A 10 -4.273 -15.159 -9.076 1.00 0.00 C ATOM 144 C ALA A 10 -4.367 -15.400 -10.579 1.00 0.00 C ATOM 145 O ALA A 10 -3.460 -15.062 -11.333 1.00 0.00 O ATOM 146 CB ALA A 10 -3.859 -16.459 -8.361 1.00 0.00 C ATOM 0 H ALA A 10 -5.906 -15.297 -7.807 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.518 -14.385 -8.936 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.935 -16.836 -8.798 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.703 -16.258 -7.301 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.646 -17.204 -8.477 1.00 0.00 H new ATOM 152 N LYS A 11 -5.486 -15.972 -11.068 1.00 0.00 N ATOM 153 CA LYS A 11 -5.744 -16.103 -12.491 1.00 0.00 C ATOM 154 C LYS A 11 -5.953 -14.767 -13.198 1.00 0.00 C ATOM 155 O LYS A 11 -5.502 -14.570 -14.329 1.00 0.00 O ATOM 156 CB LYS A 11 -6.953 -17.048 -12.743 1.00 0.00 C ATOM 157 CG LYS A 11 -7.171 -17.456 -14.218 1.00 0.00 C ATOM 158 CD LYS A 11 -8.088 -16.501 -15.014 1.00 0.00 C ATOM 159 CE LYS A 11 -7.724 -16.306 -16.496 1.00 0.00 C ATOM 160 NZ LYS A 11 -6.371 -15.715 -16.633 1.00 0.00 N ATOM 0 H LYS A 11 -6.226 -16.351 -10.478 1.00 0.00 H new ATOM 0 HA LYS A 11 -4.844 -16.540 -12.924 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.818 -17.952 -12.149 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.857 -16.560 -12.380 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.202 -17.509 -14.715 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -7.598 -18.458 -14.246 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -9.110 -16.876 -14.956 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -8.078 -15.527 -14.525 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.761 -17.265 -17.013 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -8.459 -15.658 -16.973 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.297 -15.225 -17.547 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -6.209 -15.036 -15.862 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -5.656 -16.469 -16.585 1.00 0.00 H new ATOM 174 N PHE A 12 -6.699 -13.834 -12.578 1.00 0.00 N ATOM 175 CA PHE A 12 -6.986 -12.517 -13.117 1.00 0.00 C ATOM 176 C PHE A 12 -5.764 -11.605 -13.183 1.00 0.00 C ATOM 177 O PHE A 12 -5.486 -10.980 -14.204 1.00 0.00 O ATOM 178 CB PHE A 12 -8.101 -11.871 -12.246 1.00 0.00 C ATOM 179 CG PHE A 12 -8.650 -10.605 -12.844 1.00 0.00 C ATOM 180 CD1 PHE A 12 -8.278 -9.352 -12.329 1.00 0.00 C ATOM 181 CD2 PHE A 12 -9.544 -10.660 -13.926 1.00 0.00 C ATOM 182 CE1 PHE A 12 -8.787 -8.173 -12.888 1.00 0.00 C ATOM 183 CE2 PHE A 12 -10.056 -9.483 -14.487 1.00 0.00 C ATOM 184 CZ PHE A 12 -9.677 -8.239 -13.968 1.00 0.00 C ATOM 0 H PHE A 12 -7.124 -13.992 -11.664 1.00 0.00 H new ATOM 0 HA PHE A 12 -7.313 -12.640 -14.149 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -8.913 -12.587 -12.114 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -7.702 -11.656 -11.255 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -7.594 -9.297 -11.495 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -9.839 -11.618 -14.329 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -8.494 -7.214 -12.487 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -10.742 -9.535 -15.319 1.00 0.00 H new ATOM 0 HZ PHE A 12 -10.071 -7.331 -14.400 1.00 0.00 H new ATOM 194 N GLY A 13 -4.975 -11.518 -12.097 1.00 0.00 N ATOM 195 CA GLY A 13 -3.906 -10.538 -12.053 1.00 0.00 C ATOM 196 C GLY A 13 -3.054 -10.651 -10.817 1.00 0.00 C ATOM 197 O GLY A 13 -3.265 -9.876 -9.887 1.00 0.00 O ATOM 0 H GLY A 13 -5.063 -12.103 -11.266 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -3.275 -10.657 -12.934 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -4.336 -9.537 -12.101 1.00 0.00 H new ATOM 201 N PRO A 14 -2.040 -11.518 -10.738 1.00 0.00 N ATOM 202 CA PRO A 14 -1.301 -11.804 -9.503 1.00 0.00 C ATOM 203 C PRO A 14 -0.417 -10.644 -9.070 1.00 0.00 C ATOM 204 O PRO A 14 0.182 -10.684 -7.997 1.00 0.00 O ATOM 205 CB PRO A 14 -0.487 -13.058 -9.857 1.00 0.00 C ATOM 206 CG PRO A 14 -0.263 -12.953 -11.368 1.00 0.00 C ATOM 207 CD PRO A 14 -1.570 -12.333 -11.862 1.00 0.00 C ATOM 0 HA PRO A 14 -1.960 -11.957 -8.648 1.00 0.00 H new ATOM 0 HB2 PRO A 14 0.459 -13.083 -9.316 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -1.027 -13.969 -9.598 1.00 0.00 H new ATOM 0 HG2 PRO A 14 0.597 -12.327 -11.607 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -0.082 -13.929 -11.819 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -1.409 -11.725 -12.752 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -2.298 -13.100 -12.127 1.00 0.00 H new ATOM 215 N LYS A 15 -0.355 -9.575 -9.884 1.00 0.00 N ATOM 216 CA LYS A 15 0.292 -8.313 -9.601 1.00 0.00 C ATOM 217 C LYS A 15 -0.247 -7.653 -8.336 1.00 0.00 C ATOM 218 O LYS A 15 0.514 -7.056 -7.580 1.00 0.00 O ATOM 219 CB LYS A 15 0.134 -7.343 -10.803 1.00 0.00 C ATOM 220 CG LYS A 15 0.765 -7.865 -12.111 1.00 0.00 C ATOM 221 CD LYS A 15 0.626 -6.868 -13.281 1.00 0.00 C ATOM 222 CE LYS A 15 1.268 -7.369 -14.585 1.00 0.00 C ATOM 223 NZ LYS A 15 1.104 -6.379 -15.678 1.00 0.00 N ATOM 0 H LYS A 15 -0.786 -9.586 -10.809 1.00 0.00 H new ATOM 0 HA LYS A 15 1.348 -8.529 -9.437 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -0.927 -7.157 -10.971 1.00 0.00 H new ATOM 0 HB3 LYS A 15 0.589 -6.386 -10.548 1.00 0.00 H new ATOM 0 HG2 LYS A 15 1.821 -8.074 -11.941 1.00 0.00 H new ATOM 0 HG3 LYS A 15 0.293 -8.808 -12.385 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -0.431 -6.670 -13.457 1.00 0.00 H new ATOM 0 HD3 LYS A 15 1.085 -5.921 -12.999 1.00 0.00 H new ATOM 0 HE2 LYS A 15 2.328 -7.561 -14.421 1.00 0.00 H new ATOM 0 HE3 LYS A 15 0.814 -8.316 -14.877 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 1.547 -6.743 -16.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 0.091 -6.215 -15.849 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 1.559 -5.484 -15.407 1.00 0.00 H new ATOM 237 N LEU A 16 -1.563 -7.776 -8.044 1.00 0.00 N ATOM 238 CA LEU A 16 -2.160 -7.243 -6.825 1.00 0.00 C ATOM 239 C LEU A 16 -1.572 -7.835 -5.545 1.00 0.00 C ATOM 240 O LEU A 16 -1.270 -7.112 -4.596 1.00 0.00 O ATOM 241 CB LEU A 16 -3.712 -7.340 -6.868 1.00 0.00 C ATOM 242 CG LEU A 16 -4.338 -8.755 -6.896 1.00 0.00 C ATOM 243 CD1 LEU A 16 -4.736 -9.251 -5.496 1.00 0.00 C ATOM 244 CD2 LEU A 16 -5.579 -8.778 -7.803 1.00 0.00 C ATOM 0 H LEU A 16 -2.229 -8.249 -8.655 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.896 -6.186 -6.791 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.106 -6.815 -5.998 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -4.059 -6.801 -7.750 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.571 -9.423 -7.288 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.170 -10.248 -5.573 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -3.853 -9.288 -4.858 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.468 -8.569 -5.063 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -6.006 -9.781 -7.810 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -6.319 -8.072 -7.426 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -5.294 -8.498 -8.817 1.00 0.00 H new ATOM 256 N PHE A 17 -1.320 -9.164 -5.513 1.00 0.00 N ATOM 257 CA PHE A 17 -0.651 -9.833 -4.411 1.00 0.00 C ATOM 258 C PHE A 17 0.784 -9.370 -4.237 1.00 0.00 C ATOM 259 O PHE A 17 1.224 -9.084 -3.128 1.00 0.00 O ATOM 260 CB PHE A 17 -0.646 -11.374 -4.589 1.00 0.00 C ATOM 261 CG PHE A 17 -2.036 -11.935 -4.487 1.00 0.00 C ATOM 262 CD1 PHE A 17 -2.583 -12.689 -5.539 1.00 0.00 C ATOM 263 CD2 PHE A 17 -2.789 -11.762 -3.312 1.00 0.00 C ATOM 264 CE1 PHE A 17 -3.857 -13.257 -5.419 1.00 0.00 C ATOM 265 CE2 PHE A 17 -4.068 -12.319 -3.194 1.00 0.00 C ATOM 266 CZ PHE A 17 -4.601 -13.069 -4.249 1.00 0.00 C ATOM 0 H PHE A 17 -1.585 -9.796 -6.269 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.223 -9.566 -3.522 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -0.218 -11.630 -5.558 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.010 -11.829 -3.829 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.016 -12.831 -6.447 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -2.376 -11.193 -2.492 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -4.266 -13.841 -6.230 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -4.642 -12.170 -2.291 1.00 0.00 H new ATOM 0 HZ PHE A 17 -5.586 -13.502 -4.160 1.00 0.00 H new ATOM 276 N SER A 18 1.529 -9.232 -5.351 1.00 0.00 N ATOM 277 CA SER A 18 2.902 -8.732 -5.362 1.00 0.00 C ATOM 278 C SER A 18 3.022 -7.308 -4.830 1.00 0.00 C ATOM 279 O SER A 18 3.903 -6.994 -4.033 1.00 0.00 O ATOM 280 CB SER A 18 3.489 -8.811 -6.799 1.00 0.00 C ATOM 281 OG SER A 18 4.863 -8.429 -6.871 1.00 0.00 O ATOM 0 H SER A 18 1.181 -9.471 -6.279 1.00 0.00 H new ATOM 0 HA SER A 18 3.474 -9.372 -4.690 1.00 0.00 H new ATOM 0 HB2 SER A 18 3.383 -9.830 -7.172 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.906 -8.168 -7.458 1.00 0.00 H new ATOM 0 HG SER A 18 5.174 -8.501 -7.797 1.00 0.00 H new ATOM 287 N LEU A 19 2.092 -6.412 -5.218 1.00 0.00 N ATOM 288 CA LEU A 19 2.032 -5.060 -4.695 1.00 0.00 C ATOM 289 C LEU A 19 1.769 -4.986 -3.195 1.00 0.00 C ATOM 290 O LEU A 19 2.420 -4.214 -2.488 1.00 0.00 O ATOM 291 CB LEU A 19 0.948 -4.232 -5.431 1.00 0.00 C ATOM 292 CG LEU A 19 1.298 -3.888 -6.895 1.00 0.00 C ATOM 293 CD1 LEU A 19 0.058 -3.355 -7.628 1.00 0.00 C ATOM 294 CD2 LEU A 19 2.446 -2.870 -6.990 1.00 0.00 C ATOM 0 H LEU A 19 1.367 -6.620 -5.904 1.00 0.00 H new ATOM 0 HA LEU A 19 3.023 -4.643 -4.872 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.010 -4.787 -5.414 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.780 -3.305 -4.882 1.00 0.00 H new ATOM 0 HG LEU A 19 1.634 -4.808 -7.374 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.319 -3.116 -8.659 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -0.725 -4.114 -7.618 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.302 -2.456 -7.128 1.00 0.00 H new ATOM 0 HD21 LEU A 19 2.658 -2.658 -8.038 1.00 0.00 H new ATOM 0 HD22 LEU A 19 2.158 -1.948 -6.484 1.00 0.00 H new ATOM 0 HD23 LEU A 19 3.337 -3.281 -6.515 1.00 0.00 H new ATOM 306 N VAL A 20 0.821 -5.777 -2.646 1.00 0.00 N ATOM 307 CA VAL A 20 0.559 -5.749 -1.212 1.00 0.00 C ATOM 308 C VAL A 20 1.599 -6.499 -0.377 1.00 0.00 C ATOM 309 O VAL A 20 2.202 -5.912 0.527 1.00 0.00 O ATOM 310 CB VAL A 20 -0.883 -6.133 -0.865 1.00 0.00 C ATOM 311 CG1 VAL A 20 -1.214 -7.607 -1.165 1.00 0.00 C ATOM 312 CG2 VAL A 20 -1.185 -5.785 0.607 1.00 0.00 C ATOM 0 H VAL A 20 0.240 -6.428 -3.173 1.00 0.00 H new ATOM 0 HA VAL A 20 0.671 -4.704 -0.922 1.00 0.00 H new ATOM 0 HB VAL A 20 -1.531 -5.546 -1.516 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -2.251 -7.809 -0.895 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -1.071 -7.803 -2.228 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -0.555 -8.253 -0.585 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -2.212 -6.062 0.843 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.503 -6.332 1.258 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -1.053 -4.714 0.762 1.00 0.00 H new ATOM 322 N THR A 21 1.929 -7.772 -0.694 1.00 0.00 N ATOM 323 CA THR A 21 2.813 -8.586 0.138 1.00 0.00 C ATOM 324 C THR A 21 4.174 -8.723 -0.510 1.00 0.00 C ATOM 325 O THR A 21 4.402 -9.437 -1.485 1.00 0.00 O ATOM 326 CB THR A 21 2.247 -9.931 0.612 1.00 0.00 C ATOM 327 OG1 THR A 21 3.213 -10.708 1.314 1.00 0.00 O ATOM 328 CG2 THR A 21 1.654 -10.786 -0.516 1.00 0.00 C ATOM 0 H THR A 21 1.588 -8.250 -1.528 1.00 0.00 H new ATOM 0 HA THR A 21 2.914 -8.030 1.070 1.00 0.00 H new ATOM 0 HB THR A 21 1.438 -9.654 1.287 1.00 0.00 H new ATOM 0 HG1 THR A 21 3.738 -11.233 0.674 1.00 0.00 H new ATOM 0 HG21 THR A 21 1.274 -11.721 -0.103 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.839 -10.243 -0.994 1.00 0.00 H new ATOM 0 HG23 THR A 21 2.427 -11.003 -1.253 1.00 0.00 H new ATOM 336 N LYS A 22 5.143 -8.009 0.085 1.00 0.00 N ATOM 337 CA LYS A 22 6.468 -7.814 -0.459 1.00 0.00 C ATOM 338 C LYS A 22 7.516 -8.525 0.386 1.00 0.00 C ATOM 339 O LYS A 22 8.711 -8.384 0.163 1.00 0.00 O ATOM 340 CB LYS A 22 6.758 -6.296 -0.491 1.00 0.00 C ATOM 341 CG LYS A 22 5.822 -5.533 -1.449 1.00 0.00 C ATOM 342 CD LYS A 22 5.885 -4.008 -1.263 1.00 0.00 C ATOM 343 CE LYS A 22 5.151 -3.479 -0.021 1.00 0.00 C ATOM 344 NZ LYS A 22 3.693 -3.650 -0.174 1.00 0.00 N ATOM 0 H LYS A 22 5.008 -7.544 0.983 1.00 0.00 H new ATOM 0 HA LYS A 22 6.513 -8.234 -1.464 1.00 0.00 H new ATOM 0 HB2 LYS A 22 6.653 -5.889 0.515 1.00 0.00 H new ATOM 0 HB3 LYS A 22 7.792 -6.134 -0.794 1.00 0.00 H new ATOM 0 HG2 LYS A 22 6.085 -5.779 -2.478 1.00 0.00 H new ATOM 0 HG3 LYS A 22 4.797 -5.871 -1.293 1.00 0.00 H new ATOM 0 HD2 LYS A 22 6.931 -3.706 -1.206 1.00 0.00 H new ATOM 0 HD3 LYS A 22 5.463 -3.531 -2.148 1.00 0.00 H new ATOM 0 HE2 LYS A 22 5.495 -4.010 0.866 1.00 0.00 H new ATOM 0 HE3 LYS A 22 5.387 -2.425 0.127 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 3.201 -2.852 0.276 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 3.451 -3.680 -1.185 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 3.398 -4.539 0.279 1.00 0.00 H new ATOM 358 N LYS A 23 7.085 -9.349 1.366 1.00 0.00 N ATOM 359 CA LYS A 23 7.981 -10.219 2.120 1.00 0.00 C ATOM 360 C LYS A 23 7.860 -11.648 1.610 1.00 0.00 C ATOM 361 O LYS A 23 8.350 -12.597 2.214 1.00 0.00 O ATOM 362 CB LYS A 23 7.671 -10.232 3.644 1.00 0.00 C ATOM 363 CG LYS A 23 7.861 -8.876 4.346 1.00 0.00 C ATOM 364 CD LYS A 23 8.115 -9.006 5.866 1.00 0.00 C ATOM 365 CE LYS A 23 6.980 -9.670 6.661 1.00 0.00 C ATOM 366 NZ LYS A 23 7.342 -9.773 8.098 1.00 0.00 N ATOM 0 H LYS A 23 6.107 -9.421 1.647 1.00 0.00 H new ATOM 0 HA LYS A 23 8.987 -9.824 1.976 1.00 0.00 H new ATOM 0 HB2 LYS A 23 6.642 -10.561 3.790 1.00 0.00 H new ATOM 0 HB3 LYS A 23 8.313 -10.969 4.126 1.00 0.00 H new ATOM 0 HG2 LYS A 23 8.700 -8.352 3.888 1.00 0.00 H new ATOM 0 HG3 LYS A 23 6.974 -8.263 4.184 1.00 0.00 H new ATOM 0 HD2 LYS A 23 9.029 -9.580 6.018 1.00 0.00 H new ATOM 0 HD3 LYS A 23 8.291 -8.011 6.276 1.00 0.00 H new ATOM 0 HE2 LYS A 23 6.064 -9.090 6.551 1.00 0.00 H new ATOM 0 HE3 LYS A 23 6.779 -10.663 6.259 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 6.564 -10.224 8.621 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 8.204 -10.346 8.199 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 7.511 -8.822 8.482 1.00 0.00 H new ATOM 380 N SER A 24 7.169 -11.832 0.475 1.00 0.00 N ATOM 381 CA SER A 24 6.776 -13.120 -0.066 1.00 0.00 C ATOM 382 C SER A 24 7.939 -13.920 -0.612 1.00 0.00 C ATOM 383 O SER A 24 7.956 -14.283 -1.789 1.00 0.00 O ATOM 384 CB SER A 24 5.740 -12.929 -1.205 1.00 0.00 C ATOM 385 OG SER A 24 4.660 -12.112 -0.744 1.00 0.00 O ATOM 0 H SER A 24 6.862 -11.051 -0.105 1.00 0.00 H new ATOM 0 HA SER A 24 6.347 -13.676 0.767 1.00 0.00 H new ATOM 0 HB2 SER A 24 6.216 -12.465 -2.069 1.00 0.00 H new ATOM 0 HB3 SER A 24 5.362 -13.898 -1.532 1.00 0.00 H new ATOM 0 HG SER A 24 4.751 -11.209 -1.114 1.00 0.00 H new TER 391 SER A 24