USER MOD reduce.3.24.130724 H: found=0, std=0, add=219, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 220 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 SER OG : rot -31:sc= 0.0299 USER MOD Single : A 6 LYS NZ :NH3+ -159:sc=-0.00312 (180deg=-0.331) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= -0.259 K(o=-0.26,f=-1.8!) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot -175:sc= -0.916 USER MOD Single : A 21 LYS NZ :NH3+ -147:sc= -1.18 (180deg=-2.42) 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 17 N LEU A 2 -2.898 14.257 -5.245 1.00 0.00 N ATOM 18 CA LEU A 2 -4.123 14.587 -5.958 1.00 0.00 C ATOM 19 C LEU A 2 -5.010 15.479 -5.075 1.00 0.00 C ATOM 20 O LEU A 2 -4.606 16.584 -4.714 1.00 0.00 O ATOM 21 CB LEU A 2 -4.846 13.297 -6.391 1.00 0.00 C ATOM 22 CG LEU A 2 -3.955 12.064 -6.542 1.00 0.00 C ATOM 23 CD1 LEU A 2 -3.808 11.351 -5.206 1.00 0.00 C ATOM 24 CD2 LEU A 2 -4.535 11.124 -7.587 1.00 0.00 C ATOM 0 HA LEU A 2 -3.887 15.146 -6.863 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -5.624 13.075 -5.661 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -5.345 13.482 -7.342 1.00 0.00 H new ATOM 0 HG LEU A 2 -2.966 12.383 -6.872 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -3.171 10.475 -5.329 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -3.358 12.028 -4.480 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -4.790 11.038 -4.850 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -3.892 10.249 -7.686 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -5.532 10.809 -7.279 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -4.597 11.639 -8.545 1.00 0.00 H new ATOM 36 N SER A 3 -6.197 15.003 -4.705 1.00 0.00 N ATOM 37 CA SER A 3 -7.094 15.762 -3.850 1.00 0.00 C ATOM 38 C SER A 3 -7.654 14.851 -2.764 1.00 0.00 C ATOM 39 O SER A 3 -8.253 15.313 -1.793 1.00 0.00 O ATOM 40 CB SER A 3 -8.233 16.370 -4.670 1.00 0.00 C ATOM 41 OG SER A 3 -8.916 17.369 -3.934 1.00 0.00 O ATOM 0 H SER A 3 -6.557 14.091 -4.987 1.00 0.00 H new ATOM 0 HA SER A 3 -6.537 16.576 -3.386 1.00 0.00 H new ATOM 0 HB2 SER A 3 -7.834 16.800 -5.589 1.00 0.00 H new ATOM 0 HB3 SER A 3 -8.933 15.587 -4.962 1.00 0.00 H new ATOM 0 HG SER A 3 -8.884 17.151 -2.979 1.00 0.00 H new ATOM 47 N ARG A 4 -7.462 13.548 -2.953 1.00 0.00 N ATOM 48 CA ARG A 4 -7.948 12.551 -2.022 1.00 0.00 C ATOM 49 C ARG A 4 -6.801 11.760 -1.421 1.00 0.00 C ATOM 50 O ARG A 4 -6.848 11.333 -0.268 1.00 0.00 O ATOM 51 CB ARG A 4 -8.884 11.608 -2.769 1.00 0.00 C ATOM 52 CG ARG A 4 -8.169 10.552 -3.608 1.00 0.00 C ATOM 53 CD ARG A 4 -8.904 10.296 -4.911 1.00 0.00 C ATOM 54 NE ARG A 4 -10.052 9.407 -4.732 1.00 0.00 N ATOM 55 CZ ARG A 4 -11.311 9.826 -4.599 1.00 0.00 C ATOM 56 NH1 ARG A 4 -11.599 11.123 -4.625 1.00 0.00 N ATOM 57 NH2 ARG A 4 -12.287 8.944 -4.441 1.00 0.00 N ATOM 0 H ARG A 4 -6.966 13.161 -3.756 1.00 0.00 H new ATOM 0 HA ARG A 4 -8.475 13.049 -1.208 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -9.529 11.107 -2.047 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -9.531 12.196 -3.420 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -7.151 10.880 -3.820 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -8.093 9.624 -3.042 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -9.243 11.245 -5.328 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -8.216 9.858 -5.634 1.00 0.00 H new ATOM 0 HE ARG A 4 -9.878 8.402 -4.707 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -10.854 11.809 -4.748 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -12.565 11.433 -4.522 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -12.075 7.947 -4.421 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -13.251 9.262 -4.339 1.00 0.00 H new ATOM 71 N GLY A 5 -5.793 11.548 -2.240 1.00 0.00 N ATOM 72 CA GLY A 5 -4.644 10.777 -1.830 1.00 0.00 C ATOM 73 C GLY A 5 -4.775 9.338 -2.278 1.00 0.00 C ATOM 74 O GLY A 5 -4.282 8.427 -1.615 1.00 0.00 O ATOM 0 H GLY A 5 -5.748 11.901 -3.196 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -3.738 11.213 -2.252 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -4.542 10.817 -0.746 1.00 0.00 H new ATOM 78 N LYS A 6 -5.447 9.138 -3.417 1.00 0.00 N ATOM 79 CA LYS A 6 -5.650 7.799 -3.961 1.00 0.00 C ATOM 80 C LYS A 6 -4.337 7.111 -4.218 1.00 0.00 C ATOM 81 O LYS A 6 -4.286 5.892 -4.373 1.00 0.00 O ATOM 82 CB LYS A 6 -6.468 7.827 -5.226 1.00 0.00 C ATOM 83 CG LYS A 6 -5.928 8.766 -6.292 1.00 0.00 C ATOM 84 CD LYS A 6 -6.222 8.252 -7.693 1.00 0.00 C ATOM 85 CE LYS A 6 -7.716 8.095 -7.931 1.00 0.00 C ATOM 86 NZ LYS A 6 -8.148 6.673 -7.844 1.00 0.00 N ATOM 0 H LYS A 6 -5.857 9.887 -3.976 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.203 7.235 -3.210 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -6.518 6.818 -5.636 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -7.488 8.122 -4.980 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -6.371 9.754 -6.166 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -4.852 8.881 -6.165 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -5.807 8.941 -8.428 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -5.727 7.292 -7.840 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -8.264 8.686 -7.197 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -7.970 8.492 -8.914 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -9.052 6.554 -8.344 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -7.427 6.064 -8.281 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -8.267 6.407 -6.846 1.00 0.00 H new ATOM 100 N LYS A 7 -3.259 7.879 -4.201 1.00 0.00 N ATOM 101 CA LYS A 7 -1.940 7.309 -4.356 1.00 0.00 C ATOM 102 C LYS A 7 -1.803 6.172 -3.360 1.00 0.00 C ATOM 103 O LYS A 7 -1.009 5.251 -3.526 1.00 0.00 O ATOM 104 CB LYS A 7 -0.876 8.359 -4.080 1.00 0.00 C ATOM 105 CG LYS A 7 -1.150 9.208 -2.847 1.00 0.00 C ATOM 106 CD LYS A 7 -0.530 8.597 -1.602 1.00 0.00 C ATOM 107 CE LYS A 7 -1.189 9.124 -0.337 1.00 0.00 C ATOM 108 NZ LYS A 7 -0.836 8.305 0.856 1.00 0.00 N ATOM 0 H LYS A 7 -3.276 8.892 -4.082 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.808 6.947 -5.375 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.087 7.863 -3.960 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -0.792 9.013 -4.948 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -0.751 10.211 -2.999 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.226 9.311 -2.706 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -0.628 7.512 -1.640 1.00 0.00 H new ATOM 0 HD3 LYS A 7 0.537 8.820 -1.578 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -0.883 10.157 -0.172 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -2.271 9.129 -0.467 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -1.305 8.697 1.697 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -1.151 7.325 0.709 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 0.195 8.321 0.995 1.00 0.00 H new ATOM 122 N TRP A 8 -2.633 6.268 -2.334 1.00 0.00 N ATOM 123 CA TRP A 8 -2.698 5.271 -1.274 1.00 0.00 C ATOM 124 C TRP A 8 -3.414 4.057 -1.777 1.00 0.00 C ATOM 125 O TRP A 8 -3.016 2.938 -1.500 1.00 0.00 O ATOM 126 CB TRP A 8 -3.442 5.787 -0.036 1.00 0.00 C ATOM 127 CG TRP A 8 -4.930 5.542 -0.080 1.00 0.00 C ATOM 128 CD1 TRP A 8 -5.792 6.072 -0.976 1.00 0.00 C ATOM 129 CD2 TRP A 8 -5.720 4.705 0.779 1.00 0.00 C ATOM 130 NE1 TRP A 8 -7.072 5.664 -0.727 1.00 0.00 N ATOM 131 CE2 TRP A 8 -7.060 4.825 0.355 1.00 0.00 C ATOM 132 CE3 TRP A 8 -5.438 3.881 1.870 1.00 0.00 C ATOM 133 CZ2 TRP A 8 -8.105 4.157 0.986 1.00 0.00 C ATOM 134 CZ3 TRP A 8 -6.474 3.216 2.493 1.00 0.00 C ATOM 135 CH2 TRP A 8 -7.793 3.362 2.054 1.00 0.00 C ATOM 0 H TRP A 8 -3.285 7.043 -2.211 1.00 0.00 H new ATOM 0 HA TRP A 8 -1.673 5.037 -0.988 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -3.029 5.308 0.852 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -3.261 6.857 0.067 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -5.507 6.731 -1.783 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -7.898 5.939 -1.258 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -4.423 3.766 2.221 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -9.124 4.262 0.645 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -6.262 2.572 3.334 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -8.583 2.836 2.569 1.00 0.00 H new ATOM 146 N THR A 9 -4.484 4.311 -2.526 1.00 0.00 N ATOM 147 CA THR A 9 -5.307 3.261 -3.082 1.00 0.00 C ATOM 148 C THR A 9 -4.423 2.296 -3.806 1.00 0.00 C ATOM 149 O THR A 9 -4.691 1.106 -3.862 1.00 0.00 O ATOM 150 CB THR A 9 -6.371 3.834 -4.015 1.00 0.00 C ATOM 151 OG1 THR A 9 -7.668 3.441 -3.600 1.00 0.00 O ATOM 152 CG2 THR A 9 -6.200 3.408 -5.454 1.00 0.00 C ATOM 0 H THR A 9 -4.798 5.253 -2.760 1.00 0.00 H new ATOM 0 HA THR A 9 -5.831 2.744 -2.278 1.00 0.00 H new ATOM 0 HB THR A 9 -6.250 4.916 -3.959 1.00 0.00 H new ATOM 0 HG1 THR A 9 -8.335 3.820 -4.210 1.00 0.00 H new ATOM 0 HG21 THR A 9 -6.990 3.851 -6.061 1.00 0.00 H new ATOM 0 HG22 THR A 9 -5.230 3.743 -5.820 1.00 0.00 H new ATOM 0 HG23 THR A 9 -6.257 2.322 -5.521 1.00 0.00 H new ATOM 160 N GLU A 10 -3.329 2.821 -4.295 1.00 0.00 N ATOM 161 CA GLU A 10 -2.342 2.030 -4.944 1.00 0.00 C ATOM 162 C GLU A 10 -1.969 0.876 -4.037 1.00 0.00 C ATOM 163 O GLU A 10 -1.841 -0.272 -4.459 1.00 0.00 O ATOM 164 CB GLU A 10 -1.123 2.903 -5.156 1.00 0.00 C ATOM 165 CG GLU A 10 0.102 2.089 -5.475 1.00 0.00 C ATOM 166 CD GLU A 10 1.250 2.326 -4.513 1.00 0.00 C ATOM 167 OE1 GLU A 10 1.010 2.314 -3.287 1.00 0.00 O ATOM 168 OE2 GLU A 10 2.393 2.507 -4.983 1.00 0.00 O ATOM 0 H GLU A 10 -3.106 3.815 -4.249 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.713 1.645 -5.894 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -1.315 3.603 -5.969 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -0.941 3.496 -4.260 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -0.160 1.031 -5.462 1.00 0.00 H new ATOM 0 HG3 GLU A 10 0.432 2.324 -6.487 1.00 0.00 H new ATOM 175 N LYS A 11 -1.806 1.227 -2.778 1.00 0.00 N ATOM 176 CA LYS A 11 -1.453 0.287 -1.748 1.00 0.00 C ATOM 177 C LYS A 11 -2.545 -0.706 -1.525 1.00 0.00 C ATOM 178 O LYS A 11 -2.313 -1.806 -1.046 1.00 0.00 O ATOM 179 CB LYS A 11 -1.230 1.015 -0.465 1.00 0.00 C ATOM 180 CG LYS A 11 -0.166 2.070 -0.584 1.00 0.00 C ATOM 181 CD LYS A 11 -0.212 3.062 0.571 1.00 0.00 C ATOM 182 CE LYS A 11 -1.238 2.665 1.626 1.00 0.00 C ATOM 183 NZ LYS A 11 -1.116 3.487 2.862 1.00 0.00 N ATOM 0 H LYS A 11 -1.917 2.184 -2.443 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.550 -0.233 -2.068 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.164 1.478 -0.146 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.947 0.303 0.310 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.814 1.594 -0.614 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.290 2.605 -1.526 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.774 3.128 1.031 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.452 4.054 0.187 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.242 2.775 1.215 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.111 1.612 1.877 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.832 3.184 3.553 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.167 3.362 3.270 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.263 4.490 2.628 1.00 0.00 H new ATOM 197 N LEU A 12 -3.738 -0.317 -1.871 1.00 0.00 N ATOM 198 CA LEU A 12 -4.866 -1.195 -1.690 1.00 0.00 C ATOM 199 C LEU A 12 -5.113 -1.859 -2.985 1.00 0.00 C ATOM 200 O LEU A 12 -5.425 -3.046 -3.056 1.00 0.00 O ATOM 201 CB LEU A 12 -6.101 -0.516 -1.172 1.00 0.00 C ATOM 202 CG LEU A 12 -5.999 0.943 -0.809 1.00 0.00 C ATOM 203 CD1 LEU A 12 -6.828 1.168 0.413 1.00 0.00 C ATOM 204 CD2 LEU A 12 -4.561 1.372 -0.571 1.00 0.00 C ATOM 0 H LEU A 12 -3.958 0.593 -2.277 1.00 0.00 H new ATOM 0 HA LEU A 12 -4.621 -1.918 -0.912 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.882 -0.620 -1.925 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -6.436 -1.059 -0.288 1.00 0.00 H new ATOM 0 HG LEU A 12 -6.365 1.548 -1.639 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -6.774 2.218 0.701 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -7.864 0.902 0.204 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -6.452 0.549 1.227 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.535 2.431 -0.312 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -4.138 0.788 0.246 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -3.977 1.206 -1.476 1.00 0.00 H new ATOM 216 N ALA A 13 -4.817 -1.117 -4.026 1.00 0.00 N ATOM 217 CA ALA A 13 -4.862 -1.695 -5.330 1.00 0.00 C ATOM 218 C ALA A 13 -3.892 -2.860 -5.276 1.00 0.00 C ATOM 219 O ALA A 13 -3.928 -3.768 -6.107 1.00 0.00 O ATOM 220 CB ALA A 13 -4.474 -0.691 -6.405 1.00 0.00 C ATOM 0 H ALA A 13 -4.549 -0.134 -3.990 1.00 0.00 H new ATOM 0 HA ALA A 13 -5.869 -2.018 -5.594 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -4.521 -1.169 -7.383 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -5.163 0.153 -6.380 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -3.460 -0.336 -6.222 1.00 0.00 H new ATOM 226 N ARG A 14 -3.025 -2.828 -4.236 1.00 0.00 N ATOM 227 CA ARG A 14 -2.059 -3.884 -4.026 1.00 0.00 C ATOM 228 C ARG A 14 -2.328 -4.629 -2.719 1.00 0.00 C ATOM 229 O ARG A 14 -1.754 -5.692 -2.487 1.00 0.00 O ATOM 230 CB ARG A 14 -0.678 -3.277 -3.944 1.00 0.00 C ATOM 231 CG ARG A 14 -0.583 -2.333 -2.771 1.00 0.00 C ATOM 232 CD ARG A 14 0.515 -2.711 -1.812 1.00 0.00 C ATOM 233 NE ARG A 14 1.806 -2.880 -2.480 1.00 0.00 N ATOM 234 CZ ARG A 14 2.488 -1.890 -3.061 1.00 0.00 C ATOM 235 NH1 ARG A 14 2.031 -0.642 -3.036 1.00 0.00 N ATOM 236 NH2 ARG A 14 3.641 -2.150 -3.662 1.00 0.00 N ATOM 0 H ARG A 14 -2.990 -2.079 -3.544 1.00 0.00 H new ATOM 0 HA ARG A 14 -2.135 -4.585 -4.857 1.00 0.00 H new ATOM 0 HB2 ARG A 14 0.067 -4.066 -3.844 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -0.454 -2.743 -4.867 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -0.409 -1.321 -3.137 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -1.535 -2.321 -2.241 1.00 0.00 H new ATOM 0 HD2 ARG A 14 0.604 -1.942 -1.045 1.00 0.00 H new ATOM 0 HD3 ARG A 14 0.247 -3.638 -1.305 1.00 0.00 H new ATOM 0 HE ARG A 14 2.212 -3.816 -2.503 1.00 0.00 H new ATOM 0 HH11 ARG A 14 1.149 -0.431 -2.569 1.00 0.00 H new ATOM 0 HH12 ARG A 14 2.562 0.105 -3.484 1.00 0.00 H new ATOM 0 HH21 ARG A 14 4.004 -3.103 -3.679 1.00 0.00 H new ATOM 0 HH22 ARG A 14 4.165 -1.397 -4.107 1.00 0.00 H new ATOM 250 N PHE A 15 -3.162 -4.056 -1.842 1.00 0.00 N ATOM 251 CA PHE A 15 -3.418 -4.700 -0.552 1.00 0.00 C ATOM 252 C PHE A 15 -4.878 -5.049 -0.347 1.00 0.00 C ATOM 253 O PHE A 15 -5.188 -6.093 0.226 1.00 0.00 O ATOM 254 CB PHE A 15 -2.837 -3.876 0.608 1.00 0.00 C ATOM 255 CG PHE A 15 -3.547 -2.621 0.990 1.00 0.00 C ATOM 256 CD1 PHE A 15 -4.907 -2.582 1.216 1.00 0.00 C ATOM 257 CD2 PHE A 15 -2.811 -1.468 1.170 1.00 0.00 C ATOM 258 CE1 PHE A 15 -5.513 -1.425 1.599 1.00 0.00 C ATOM 259 CE2 PHE A 15 -3.401 -0.315 1.568 1.00 0.00 C ATOM 260 CZ PHE A 15 -4.762 -0.280 1.787 1.00 0.00 C ATOM 0 H PHE A 15 -3.656 -3.177 -1.995 1.00 0.00 H new ATOM 0 HA PHE A 15 -2.892 -5.655 -0.564 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -2.794 -4.518 1.488 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -1.810 -3.616 0.353 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -5.497 -3.478 1.088 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -1.746 -1.485 0.991 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -6.581 -1.402 1.756 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -2.807 0.575 1.713 1.00 0.00 H new ATOM 0 HZ PHE A 15 -5.238 0.636 2.103 1.00 0.00 H new ATOM 270 N GLN A 16 -5.774 -4.200 -0.833 1.00 0.00 N ATOM 271 CA GLN A 16 -7.210 -4.461 -0.727 1.00 0.00 C ATOM 272 C GLN A 16 -7.503 -5.941 -0.974 1.00 0.00 C ATOM 273 O GLN A 16 -8.465 -6.505 -0.453 1.00 0.00 O ATOM 274 CB GLN A 16 -7.954 -3.621 -1.752 1.00 0.00 C ATOM 275 CG GLN A 16 -8.427 -2.296 -1.206 1.00 0.00 C ATOM 276 CD GLN A 16 -9.902 -2.295 -0.854 1.00 0.00 C ATOM 277 OE1 GLN A 16 -10.692 -3.030 -1.446 1.00 0.00 O ATOM 278 NE2 GLN A 16 -10.280 -1.467 0.112 1.00 0.00 N ATOM 0 H GLN A 16 -5.537 -3.327 -1.304 1.00 0.00 H new ATOM 0 HA GLN A 16 -7.542 -4.199 0.278 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -7.302 -3.442 -2.607 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -8.813 -4.183 -2.118 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -7.847 -2.047 -0.318 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -8.234 -1.516 -1.942 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -9.590 -0.876 0.576 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -11.260 -1.422 0.391 1.00 0.00 H new ATOM 287 N ARG A 17 -6.634 -6.547 -1.767 1.00 0.00 N ATOM 288 CA ARG A 17 -6.712 -7.954 -2.115 1.00 0.00 C ATOM 289 C ARG A 17 -6.966 -8.815 -0.891 1.00 0.00 C ATOM 290 O ARG A 17 -7.912 -9.601 -0.842 1.00 0.00 O ATOM 291 CB ARG A 17 -5.395 -8.378 -2.767 1.00 0.00 C ATOM 292 CG ARG A 17 -4.189 -7.533 -2.348 1.00 0.00 C ATOM 293 CD ARG A 17 -2.888 -8.245 -2.652 1.00 0.00 C ATOM 294 NE ARG A 17 -2.517 -8.132 -4.061 1.00 0.00 N ATOM 295 CZ ARG A 17 -1.351 -8.540 -4.556 1.00 0.00 C ATOM 296 NH1 ARG A 17 -0.437 -9.081 -3.761 1.00 0.00 N ATOM 297 NH2 ARG A 17 -1.097 -8.405 -5.851 1.00 0.00 N ATOM 0 H ARG A 17 -5.842 -6.066 -2.193 1.00 0.00 H new ATOM 0 HA ARG A 17 -7.544 -8.093 -2.805 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -5.198 -9.421 -2.518 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -5.504 -8.324 -3.850 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.213 -6.576 -2.870 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -4.247 -7.316 -1.281 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -2.093 -7.828 -2.034 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -2.980 -9.298 -2.385 1.00 0.00 H new ATOM 0 HE ARG A 17 -3.192 -7.716 -4.703 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -0.626 -9.186 -2.764 1.00 0.00 H new ATOM 0 HH12 ARG A 17 0.455 -9.392 -4.147 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -1.795 -7.989 -6.467 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -0.203 -8.718 -6.231 1.00 0.00 H new ATOM 311 N SER A 18 -6.098 -8.655 0.088 1.00 0.00 N ATOM 312 CA SER A 18 -6.189 -9.407 1.333 1.00 0.00 C ATOM 313 C SER A 18 -6.640 -8.520 2.480 1.00 0.00 C ATOM 314 O SER A 18 -6.561 -8.907 3.646 1.00 0.00 O ATOM 315 CB SER A 18 -4.843 -10.018 1.681 1.00 0.00 C ATOM 316 OG SER A 18 -4.440 -10.965 0.707 1.00 0.00 O ATOM 0 H SER A 18 -5.313 -8.005 0.048 1.00 0.00 H new ATOM 0 HA SER A 18 -6.926 -10.196 1.186 1.00 0.00 H new ATOM 0 HB2 SER A 18 -4.093 -9.231 1.758 1.00 0.00 H new ATOM 0 HB3 SER A 18 -4.901 -10.499 2.657 1.00 0.00 H new ATOM 0 HG SER A 18 -3.570 -11.340 0.956 1.00 0.00 H new ATOM 322 N SER A 19 -7.115 -7.331 2.145 1.00 0.00 N ATOM 323 CA SER A 19 -7.586 -6.382 3.152 1.00 0.00 C ATOM 324 C SER A 19 -8.592 -7.029 4.109 1.00 0.00 C ATOM 325 O SER A 19 -8.914 -6.467 5.155 1.00 0.00 O ATOM 326 CB SER A 19 -8.224 -5.167 2.479 1.00 0.00 C ATOM 327 OG SER A 19 -7.334 -4.063 2.468 1.00 0.00 O ATOM 0 H SER A 19 -7.186 -6.996 1.184 1.00 0.00 H new ATOM 0 HA SER A 19 -6.720 -6.063 3.733 1.00 0.00 H new ATOM 0 HB2 SER A 19 -8.507 -5.420 1.457 1.00 0.00 H new ATOM 0 HB3 SER A 19 -9.139 -4.895 3.005 1.00 0.00 H new ATOM 0 HG SER A 19 -7.792 -3.277 2.103 1.00 0.00 H new ATOM 333 N ALA A 20 -9.084 -8.212 3.744 1.00 0.00 N ATOM 334 CA ALA A 20 -10.050 -8.931 4.568 1.00 0.00 C ATOM 335 C ALA A 20 -9.580 -9.041 6.013 1.00 0.00 C ATOM 336 O ALA A 20 -10.394 -9.057 6.934 1.00 0.00 O ATOM 337 CB ALA A 20 -10.298 -10.315 3.991 1.00 0.00 C ATOM 0 H ALA A 20 -8.828 -8.692 2.881 1.00 0.00 H new ATOM 0 HA ALA A 20 -10.982 -8.365 4.563 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -11.020 -10.844 4.613 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -10.690 -10.222 2.978 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -9.362 -10.873 3.968 1.00 0.00 H new ATOM 343 N LYS A 21 -8.257 -9.135 6.175 1.00 0.00 N ATOM 344 CA LYS A 21 -7.588 -9.276 7.471 1.00 0.00 C ATOM 345 C LYS A 21 -8.559 -9.142 8.618 1.00 0.00 C ATOM 346 O LYS A 21 -8.559 -8.180 9.385 1.00 0.00 O ATOM 347 CB LYS A 21 -6.493 -8.237 7.615 1.00 0.00 C ATOM 348 CG LYS A 21 -5.098 -8.773 7.339 1.00 0.00 C ATOM 349 CD LYS A 21 -4.824 -8.880 5.848 1.00 0.00 C ATOM 350 CE LYS A 21 -3.361 -9.189 5.573 1.00 0.00 C ATOM 351 NZ LYS A 21 -3.192 -10.070 4.384 1.00 0.00 N ATOM 0 H LYS A 21 -7.606 -9.115 5.390 1.00 0.00 H new ATOM 0 HA LYS A 21 -7.154 -10.275 7.505 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -6.696 -7.412 6.933 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -6.522 -7.830 8.626 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -4.358 -8.118 7.799 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -4.987 -9.754 7.801 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -5.450 -9.662 5.417 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -5.098 -7.946 5.358 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -2.817 -8.258 5.415 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -2.921 -9.670 6.447 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -2.369 -10.690 4.525 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -4.045 -10.651 4.258 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -3.043 -9.485 3.537 1.00 0.00 H new ATOM 365 N LYS A 22 -9.376 -10.150 8.689 1.00 0.00 N ATOM 366 CA LYS A 22 -10.412 -10.262 9.711 1.00 0.00 C ATOM 367 C LYS A 22 -9.878 -10.940 10.974 1.00 0.00 C ATOM 368 O LYS A 22 -10.647 -11.283 11.872 1.00 0.00 O ATOM 369 CB LYS A 22 -11.606 -11.047 9.167 1.00 0.00 C ATOM 370 CG LYS A 22 -11.222 -12.368 8.518 1.00 0.00 C ATOM 371 CD LYS A 22 -12.389 -13.343 8.504 1.00 0.00 C ATOM 372 CE LYS A 22 -12.970 -13.497 7.108 1.00 0.00 C ATOM 373 NZ LYS A 22 -12.438 -14.702 6.414 1.00 0.00 N ATOM 0 H LYS A 22 -9.354 -10.935 8.038 1.00 0.00 H new ATOM 0 HA LYS A 22 -10.731 -9.254 9.975 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -12.304 -11.241 9.981 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -12.132 -10.432 8.436 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -10.885 -12.188 7.497 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -10.384 -12.810 9.058 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -12.057 -14.315 8.870 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -13.165 -12.993 9.185 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -14.056 -13.565 7.172 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -12.741 -12.609 6.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -12.859 -14.771 5.466 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -11.404 -14.626 6.329 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -12.679 -15.553 6.962 1.00 0.00 H new ATOM 387 N LYS A 23 -8.561 -11.122 11.045 1.00 0.00 N ATOM 388 CA LYS A 23 -7.939 -11.746 12.203 1.00 0.00 C ATOM 389 C LYS A 23 -6.677 -10.988 12.597 1.00 0.00 C ATOM 390 O LYS A 23 -5.586 -11.555 12.654 1.00 0.00 O ATOM 391 CB LYS A 23 -7.603 -13.209 11.904 1.00 0.00 C ATOM 392 CG LYS A 23 -6.627 -13.386 10.753 1.00 0.00 C ATOM 393 CD LYS A 23 -7.347 -13.714 9.454 1.00 0.00 C ATOM 394 CE LYS A 23 -7.188 -15.179 9.082 1.00 0.00 C ATOM 395 NZ LYS A 23 -7.168 -15.379 7.607 1.00 0.00 N ATOM 0 H LYS A 23 -7.907 -10.845 10.313 1.00 0.00 H new ATOM 0 HA LYS A 23 -8.643 -11.712 13.035 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -7.183 -13.667 12.799 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -8.524 -13.745 11.674 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -6.044 -12.474 10.626 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -5.923 -14.184 10.991 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -8.406 -13.476 9.554 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -6.954 -13.089 8.652 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -6.264 -15.565 9.513 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -8.006 -15.754 9.515 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -7.058 -16.391 7.395 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -8.060 -15.035 7.198 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -6.372 -14.851 7.196 1.00 0.00 H new ATOM 409 N ARG A 24 -6.840 -9.701 12.867 1.00 0.00 N ATOM 410 CA ARG A 24 -5.721 -8.851 13.256 1.00 0.00 C ATOM 411 C ARG A 24 -6.049 -8.068 14.524 1.00 0.00 C ATOM 412 O ARG A 24 -7.250 -7.901 14.822 1.00 0.00 O ATOM 413 CB ARG A 24 -5.368 -7.885 12.124 1.00 0.00 C ATOM 414 CG ARG A 24 -6.559 -7.098 11.600 1.00 0.00 C ATOM 415 CD ARG A 24 -6.393 -5.604 11.830 1.00 0.00 C ATOM 416 NE ARG A 24 -5.234 -5.064 11.121 1.00 0.00 N ATOM 417 CZ ARG A 24 -4.057 -4.808 11.694 1.00 0.00 C ATOM 418 NH1 ARG A 24 -3.866 -5.050 12.986 1.00 0.00 N ATOM 419 NH2 ARG A 24 -3.066 -4.309 10.968 1.00 0.00 N ATOM 420 OXT ARG A 24 -5.100 -7.629 15.209 1.00 0.00 O ATOM 0 H ARG A 24 -7.739 -9.220 12.824 1.00 0.00 H new ATOM 0 HA ARG A 24 -4.863 -9.492 13.457 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -4.609 -7.187 12.477 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -4.925 -8.448 11.302 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -6.681 -7.290 10.534 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -7.468 -7.443 12.093 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -7.293 -5.085 11.501 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -6.286 -5.412 12.898 1.00 0.00 H new ATOM 0 HE ARG A 24 -5.332 -4.871 10.124 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -4.623 -5.435 13.550 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -2.962 -4.851 13.414 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -3.205 -4.122 9.975 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -2.165 -4.112 11.403 1.00 0.00 H new