USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 187 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 8 LYS NZ :NH3+ -134:sc= -2.55! (180deg=-5!) USER MOD Single : A 9 SER OG : rot 164:sc= 1.43 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.152) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 22 N LEU A 2 -14.729 -0.390 3.667 1.00 0.00 N ATOM 23 CA LEU A 2 -13.350 -0.519 4.127 1.00 0.00 C ATOM 24 C LEU A 2 -12.387 -0.560 2.955 1.00 0.00 C ATOM 25 O LEU A 2 -11.457 0.235 2.863 1.00 0.00 O ATOM 26 CB LEU A 2 -13.182 -1.805 4.928 1.00 0.00 C ATOM 27 CG LEU A 2 -11.717 -1.924 5.353 1.00 0.00 C ATOM 28 CD1 LEU A 2 -11.622 -2.232 6.849 1.00 0.00 C ATOM 29 CD2 LEU A 2 -11.032 -3.034 4.560 1.00 0.00 C ATOM 0 HA LEU A 2 -13.128 0.348 4.750 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -13.831 -1.793 5.804 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -13.473 -2.666 4.327 1.00 0.00 H new ATOM 0 HG LEU A 2 -11.219 -0.976 5.152 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -10.574 -2.314 7.138 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -12.093 -1.429 7.416 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -12.131 -3.172 7.060 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -9.990 -3.112 4.869 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -11.538 -3.981 4.748 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -11.079 -2.803 3.496 1.00 0.00 H new ATOM 41 N GLY A 3 -12.613 -1.511 2.075 1.00 0.00 N ATOM 42 CA GLY A 3 -11.758 -1.681 0.904 1.00 0.00 C ATOM 43 C GLY A 3 -11.280 -0.324 0.396 1.00 0.00 C ATOM 44 O GLY A 3 -10.144 -0.185 -0.057 1.00 0.00 O ATOM 0 H GLY A 3 -13.379 -2.181 2.141 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -10.901 -2.304 1.159 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -12.306 -2.199 0.117 1.00 0.00 H new ATOM 48 N ASP A 4 -12.143 0.682 0.505 1.00 0.00 N ATOM 49 CA ASP A 4 -11.778 2.027 0.084 1.00 0.00 C ATOM 50 C ASP A 4 -10.623 2.524 0.945 1.00 0.00 C ATOM 51 O ASP A 4 -9.667 3.118 0.446 1.00 0.00 O ATOM 52 CB ASP A 4 -12.974 2.970 0.228 1.00 0.00 C ATOM 53 CG ASP A 4 -14.071 2.576 -0.755 1.00 0.00 C ATOM 54 OD1 ASP A 4 -14.104 1.420 -1.144 1.00 0.00 O ATOM 55 OD2 ASP A 4 -14.864 3.436 -1.103 1.00 0.00 O ATOM 0 H ASP A 4 -13.089 0.592 0.877 1.00 0.00 H new ATOM 0 HA ASP A 4 -11.475 2.006 -0.963 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -13.357 2.931 1.248 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -12.661 3.998 0.044 1.00 0.00 H new ATOM 60 N PHE A 5 -10.714 2.250 2.246 1.00 0.00 N ATOM 61 CA PHE A 5 -9.670 2.643 3.184 1.00 0.00 C ATOM 62 C PHE A 5 -8.333 2.106 2.705 1.00 0.00 C ATOM 63 O PHE A 5 -7.342 2.834 2.629 1.00 0.00 O ATOM 64 CB PHE A 5 -9.988 2.084 4.585 1.00 0.00 C ATOM 65 CG PHE A 5 -8.803 1.326 5.148 1.00 0.00 C ATOM 66 CD1 PHE A 5 -8.601 -0.022 4.819 1.00 0.00 C ATOM 67 CD2 PHE A 5 -7.912 1.975 6.008 1.00 0.00 C ATOM 68 CE1 PHE A 5 -7.506 -0.713 5.350 1.00 0.00 C ATOM 69 CE2 PHE A 5 -6.816 1.283 6.537 1.00 0.00 C ATOM 70 CZ PHE A 5 -6.613 -0.061 6.208 1.00 0.00 C ATOM 0 H PHE A 5 -11.500 1.758 2.671 1.00 0.00 H new ATOM 0 HA PHE A 5 -9.624 3.731 3.239 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -10.253 2.902 5.255 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -10.854 1.424 4.529 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -9.289 -0.526 4.157 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -8.070 3.012 6.265 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -7.350 -1.751 5.097 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -6.127 1.787 7.199 1.00 0.00 H new ATOM 0 HZ PHE A 5 -5.768 -0.595 6.616 1.00 0.00 H new ATOM 80 N PHE A 6 -8.319 0.820 2.395 1.00 0.00 N ATOM 81 CA PHE A 6 -7.103 0.170 1.932 1.00 0.00 C ATOM 82 C PHE A 6 -6.485 0.951 0.776 1.00 0.00 C ATOM 83 O PHE A 6 -5.297 1.260 0.791 1.00 0.00 O ATOM 84 CB PHE A 6 -7.417 -1.259 1.473 1.00 0.00 C ATOM 85 CG PHE A 6 -7.068 -2.250 2.561 1.00 0.00 C ATOM 86 CD1 PHE A 6 -5.772 -2.286 3.092 1.00 0.00 C ATOM 87 CD2 PHE A 6 -8.039 -3.144 3.026 1.00 0.00 C ATOM 88 CE1 PHE A 6 -5.448 -3.216 4.087 1.00 0.00 C ATOM 89 CE2 PHE A 6 -7.715 -4.072 4.023 1.00 0.00 C ATOM 90 CZ PHE A 6 -6.419 -4.110 4.552 1.00 0.00 C ATOM 0 H PHE A 6 -9.132 0.207 2.455 1.00 0.00 H new ATOM 0 HA PHE A 6 -6.392 0.140 2.758 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -8.474 -1.343 1.221 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -6.854 -1.489 0.568 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -5.023 -1.596 2.734 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -9.038 -3.118 2.616 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -4.449 -3.243 4.496 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -8.465 -4.759 4.385 1.00 0.00 H new ATOM 0 HZ PHE A 6 -6.169 -4.829 5.318 1.00 0.00 H new ATOM 100 N ARG A 7 -7.297 1.258 -0.228 1.00 0.00 N ATOM 101 CA ARG A 7 -6.808 1.992 -1.387 1.00 0.00 C ATOM 102 C ARG A 7 -6.069 3.252 -0.937 1.00 0.00 C ATOM 103 O ARG A 7 -5.030 3.604 -1.498 1.00 0.00 O ATOM 104 CB ARG A 7 -7.988 2.333 -2.322 1.00 0.00 C ATOM 105 CG ARG A 7 -8.132 3.851 -2.504 1.00 0.00 C ATOM 106 CD ARG A 7 -9.305 4.150 -3.453 1.00 0.00 C ATOM 107 NE ARG A 7 -10.089 2.944 -3.699 1.00 0.00 N ATOM 108 CZ ARG A 7 -11.317 3.012 -4.204 1.00 0.00 C ATOM 109 NH1 ARG A 7 -11.844 4.173 -4.485 1.00 0.00 N ATOM 110 NH2 ARG A 7 -11.996 1.919 -4.418 1.00 0.00 N ATOM 0 H ARG A 7 -8.287 1.013 -0.263 1.00 0.00 H new ATOM 0 HA ARG A 7 -6.103 1.373 -1.941 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -7.835 1.861 -3.292 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -8.911 1.924 -1.911 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -8.302 4.328 -1.539 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -7.209 4.268 -2.908 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -9.942 4.922 -3.021 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -8.925 4.542 -4.397 1.00 0.00 H new ATOM 0 HE ARG A 7 -9.688 2.032 -3.480 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -11.314 5.028 -4.317 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -12.786 4.225 -4.872 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -11.585 1.012 -4.198 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -12.938 1.971 -4.805 1.00 0.00 H new ATOM 124 N LYS A 8 -6.600 3.919 0.081 1.00 0.00 N ATOM 125 CA LYS A 8 -5.968 5.128 0.595 1.00 0.00 C ATOM 126 C LYS A 8 -4.688 4.773 1.344 1.00 0.00 C ATOM 127 O LYS A 8 -3.660 5.434 1.185 1.00 0.00 O ATOM 128 CB LYS A 8 -6.930 5.866 1.533 1.00 0.00 C ATOM 129 CG LYS A 8 -7.915 6.699 0.709 1.00 0.00 C ATOM 130 CD LYS A 8 -9.056 7.184 1.608 1.00 0.00 C ATOM 131 CE LYS A 8 -8.482 7.967 2.792 1.00 0.00 C ATOM 132 NZ LYS A 8 -8.040 7.015 3.849 1.00 0.00 N ATOM 0 H LYS A 8 -7.457 3.647 0.562 1.00 0.00 H new ATOM 0 HA LYS A 8 -5.720 5.778 -0.244 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -7.472 5.150 2.151 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -6.370 6.511 2.210 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -7.402 7.551 0.264 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -8.314 6.103 -0.112 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -9.738 7.815 1.038 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -9.635 6.334 1.968 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -7.642 8.579 2.464 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -9.235 8.647 3.191 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -8.379 7.344 4.776 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -8.431 6.072 3.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -7.001 6.964 3.858 1.00 0.00 H new ATOM 146 N SER A 9 -4.755 3.725 2.158 1.00 0.00 N ATOM 147 CA SER A 9 -3.593 3.292 2.922 1.00 0.00 C ATOM 148 C SER A 9 -2.573 2.620 2.008 1.00 0.00 C ATOM 149 O SER A 9 -1.395 2.978 2.012 1.00 0.00 O ATOM 150 CB SER A 9 -4.024 2.315 4.016 1.00 0.00 C ATOM 151 OG SER A 9 -4.929 2.967 4.897 1.00 0.00 O ATOM 0 H SER A 9 -5.594 3.164 2.305 1.00 0.00 H new ATOM 0 HA SER A 9 -3.133 4.168 3.379 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.498 1.440 3.572 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.153 1.961 4.567 1.00 0.00 H new ATOM 0 HG SER A 9 -5.397 2.298 5.439 1.00 0.00 H new ATOM 157 N LYS A 10 -3.031 1.656 1.218 1.00 0.00 N ATOM 158 CA LYS A 10 -2.144 0.953 0.301 1.00 0.00 C ATOM 159 C LYS A 10 -1.358 1.956 -0.532 1.00 0.00 C ATOM 160 O LYS A 10 -0.183 1.743 -0.831 1.00 0.00 O ATOM 161 CB LYS A 10 -2.957 0.030 -0.614 1.00 0.00 C ATOM 162 CG LYS A 10 -3.265 -1.277 0.124 1.00 0.00 C ATOM 163 CD LYS A 10 -4.388 -2.034 -0.598 1.00 0.00 C ATOM 164 CE LYS A 10 -3.812 -2.824 -1.781 1.00 0.00 C ATOM 165 NZ LYS A 10 -4.715 -2.680 -2.959 1.00 0.00 N ATOM 0 H LYS A 10 -4.002 1.346 1.194 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.445 0.348 0.878 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.884 0.520 -0.911 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -2.399 -0.178 -1.527 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.370 -1.897 0.172 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.561 -1.064 1.151 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -4.885 -2.712 0.096 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -5.142 -1.331 -0.952 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -2.815 -2.458 -2.026 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -3.709 -3.876 -1.514 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -4.326 -3.215 -3.762 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -5.658 -3.049 -2.721 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -4.792 -1.675 -3.217 1.00 0.00 H new ATOM 179 N GLU A 11 -2.004 3.062 -0.886 1.00 0.00 N ATOM 180 CA GLU A 11 -1.338 4.097 -1.663 1.00 0.00 C ATOM 181 C GLU A 11 -0.239 4.731 -0.816 1.00 0.00 C ATOM 182 O GLU A 11 0.878 4.947 -1.288 1.00 0.00 O ATOM 183 CB GLU A 11 -2.344 5.167 -2.097 1.00 0.00 C ATOM 184 CG GLU A 11 -3.086 4.696 -3.352 1.00 0.00 C ATOM 185 CD GLU A 11 -4.293 5.591 -3.611 1.00 0.00 C ATOM 186 OE1 GLU A 11 -5.223 5.542 -2.823 1.00 0.00 O ATOM 187 OE2 GLU A 11 -4.269 6.313 -4.595 1.00 0.00 O ATOM 0 H GLU A 11 -2.976 3.262 -0.650 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.901 3.650 -2.556 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -3.054 5.360 -1.293 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.828 6.106 -2.298 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -2.415 4.718 -4.211 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -3.409 3.663 -3.227 1.00 0.00 H new ATOM 194 N LYS A 12 -0.564 5.010 0.443 1.00 0.00 N ATOM 195 CA LYS A 12 0.404 5.602 1.356 1.00 0.00 C ATOM 196 C LYS A 12 1.571 4.645 1.568 1.00 0.00 C ATOM 197 O LYS A 12 2.733 5.051 1.534 1.00 0.00 O ATOM 198 CB LYS A 12 -0.260 5.916 2.698 1.00 0.00 C ATOM 199 CG LYS A 12 -1.156 7.146 2.549 1.00 0.00 C ATOM 200 CD LYS A 12 -1.795 7.483 3.898 1.00 0.00 C ATOM 201 CE LYS A 12 -2.325 8.919 3.869 1.00 0.00 C ATOM 202 NZ LYS A 12 -3.179 9.156 5.067 1.00 0.00 N ATOM 0 H LYS A 12 -1.483 4.837 0.850 1.00 0.00 H new ATOM 0 HA LYS A 12 0.776 6.529 0.921 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -0.849 5.062 3.033 1.00 0.00 H new ATOM 0 HB3 LYS A 12 0.500 6.097 3.458 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -0.571 7.993 2.191 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -1.930 6.956 1.806 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -2.608 6.789 4.111 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -1.062 7.371 4.697 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -1.494 9.625 3.856 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -2.901 9.087 2.959 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -3.540 10.131 5.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -3.978 8.491 5.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -2.616 9.012 5.929 1.00 0.00 H new ATOM 216 N ILE A 13 1.255 3.367 1.771 1.00 0.00 N ATOM 217 CA ILE A 13 2.275 2.364 1.968 1.00 0.00 C ATOM 218 C ILE A 13 3.081 2.201 0.684 1.00 0.00 C ATOM 219 O ILE A 13 4.293 2.023 0.723 1.00 0.00 O ATOM 220 CB ILE A 13 1.607 1.034 2.339 1.00 0.00 C ATOM 221 CG1 ILE A 13 1.247 1.017 3.833 1.00 0.00 C ATOM 222 CG2 ILE A 13 2.554 -0.121 2.038 1.00 0.00 C ATOM 223 CD1 ILE A 13 -0.060 1.777 4.064 1.00 0.00 C ATOM 0 H ILE A 13 0.299 3.012 1.802 1.00 0.00 H new ATOM 0 HA ILE A 13 2.945 2.669 2.772 1.00 0.00 H new ATOM 0 HB ILE A 13 0.697 0.926 1.750 1.00 0.00 H new ATOM 0 HG12 ILE A 13 1.146 -0.011 4.180 1.00 0.00 H new ATOM 0 HG13 ILE A 13 2.049 1.471 4.414 1.00 0.00 H new ATOM 0 HG21 ILE A 13 2.075 -1.063 2.303 1.00 0.00 H new ATOM 0 HG22 ILE A 13 2.798 -0.124 0.976 1.00 0.00 H new ATOM 0 HG23 ILE A 13 3.468 -0.003 2.619 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -0.308 1.760 5.125 1.00 0.00 H new ATOM 0 HD12 ILE A 13 0.056 2.810 3.735 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -0.861 1.304 3.497 1.00 0.00 H new ATOM 235 N GLY A 14 2.395 2.264 -0.452 1.00 0.00 N ATOM 236 CA GLY A 14 3.060 2.119 -1.739 1.00 0.00 C ATOM 237 C GLY A 14 4.270 3.035 -1.822 1.00 0.00 C ATOM 238 O GLY A 14 5.369 2.596 -2.159 1.00 0.00 O ATOM 0 H GLY A 14 1.387 2.413 -0.507 1.00 0.00 H new ATOM 0 HA2 GLY A 14 3.371 1.084 -1.879 1.00 0.00 H new ATOM 0 HA3 GLY A 14 2.363 2.355 -2.543 1.00 0.00 H new ATOM 242 N LYS A 15 4.068 4.306 -1.500 1.00 0.00 N ATOM 243 CA LYS A 15 5.163 5.264 -1.531 1.00 0.00 C ATOM 244 C LYS A 15 6.229 4.858 -0.524 1.00 0.00 C ATOM 245 O LYS A 15 7.387 4.642 -0.885 1.00 0.00 O ATOM 246 CB LYS A 15 4.644 6.671 -1.210 1.00 0.00 C ATOM 247 CG LYS A 15 4.221 7.378 -2.500 1.00 0.00 C ATOM 248 CD LYS A 15 3.099 6.583 -3.174 1.00 0.00 C ATOM 249 CE LYS A 15 2.512 7.403 -4.324 1.00 0.00 C ATOM 250 NZ LYS A 15 3.545 7.585 -5.383 1.00 0.00 N ATOM 0 H LYS A 15 3.168 4.693 -1.218 1.00 0.00 H new ATOM 0 HA LYS A 15 5.600 5.273 -2.530 1.00 0.00 H new ATOM 0 HB2 LYS A 15 3.798 6.608 -0.525 1.00 0.00 H new ATOM 0 HB3 LYS A 15 5.420 7.248 -0.707 1.00 0.00 H new ATOM 0 HG2 LYS A 15 3.882 8.390 -2.278 1.00 0.00 H new ATOM 0 HG3 LYS A 15 5.073 7.468 -3.174 1.00 0.00 H new ATOM 0 HD2 LYS A 15 3.485 5.635 -3.549 1.00 0.00 H new ATOM 0 HD3 LYS A 15 2.321 6.345 -2.449 1.00 0.00 H new ATOM 0 HE2 LYS A 15 1.639 6.898 -4.736 1.00 0.00 H new ATOM 0 HE3 LYS A 15 2.176 8.373 -3.958 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 3.100 7.976 -6.238 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 4.278 8.240 -5.044 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 3.978 6.666 -5.607 1.00 0.00 H new ATOM 264 N GLU A 16 5.832 4.733 0.737 1.00 0.00 N ATOM 265 CA GLU A 16 6.769 4.325 1.772 1.00 0.00 C ATOM 266 C GLU A 16 7.384 2.990 1.390 1.00 0.00 C ATOM 267 O GLU A 16 8.604 2.838 1.368 1.00 0.00 O ATOM 268 CB GLU A 16 6.047 4.197 3.115 1.00 0.00 C ATOM 269 CG GLU A 16 5.688 5.590 3.637 1.00 0.00 C ATOM 270 CD GLU A 16 4.983 5.475 4.984 1.00 0.00 C ATOM 271 OE1 GLU A 16 3.778 5.283 4.987 1.00 0.00 O ATOM 272 OE2 GLU A 16 5.659 5.582 5.995 1.00 0.00 O ATOM 0 H GLU A 16 4.881 4.906 1.063 1.00 0.00 H new ATOM 0 HA GLU A 16 7.553 5.077 1.866 1.00 0.00 H new ATOM 0 HB2 GLU A 16 5.144 3.597 2.999 1.00 0.00 H new ATOM 0 HB3 GLU A 16 6.683 3.680 3.834 1.00 0.00 H new ATOM 0 HG2 GLU A 16 6.590 6.193 3.740 1.00 0.00 H new ATOM 0 HG3 GLU A 16 5.043 6.101 2.922 1.00 0.00 H new ATOM 279 N PHE A 17 6.524 2.034 1.062 1.00 0.00 N ATOM 280 CA PHE A 17 6.974 0.711 0.660 1.00 0.00 C ATOM 281 C PHE A 17 8.099 0.827 -0.353 1.00 0.00 C ATOM 282 O PHE A 17 9.142 0.192 -0.211 1.00 0.00 O ATOM 283 CB PHE A 17 5.803 -0.040 0.047 1.00 0.00 C ATOM 284 CG PHE A 17 6.186 -1.458 -0.286 1.00 0.00 C ATOM 285 CD1 PHE A 17 6.228 -2.419 0.729 1.00 0.00 C ATOM 286 CD2 PHE A 17 6.471 -1.819 -1.606 1.00 0.00 C ATOM 287 CE1 PHE A 17 6.558 -3.743 0.427 1.00 0.00 C ATOM 288 CE2 PHE A 17 6.805 -3.144 -1.911 1.00 0.00 C ATOM 289 CZ PHE A 17 6.848 -4.107 -0.894 1.00 0.00 C ATOM 0 H PHE A 17 5.511 2.152 1.067 1.00 0.00 H new ATOM 0 HA PHE A 17 7.346 0.171 1.531 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.963 -0.040 0.741 1.00 0.00 H new ATOM 0 HB3 PHE A 17 5.470 0.472 -0.856 1.00 0.00 H new ATOM 0 HD1 PHE A 17 6.005 -2.138 1.748 1.00 0.00 H new ATOM 0 HD2 PHE A 17 6.434 -1.077 -2.390 1.00 0.00 H new ATOM 0 HE1 PHE A 17 6.589 -4.485 1.211 1.00 0.00 H new ATOM 0 HE2 PHE A 17 7.029 -3.424 -2.930 1.00 0.00 H new ATOM 0 HZ PHE A 17 7.105 -5.129 -1.129 1.00 0.00 H new ATOM 299 N LYS A 18 7.893 1.652 -1.372 1.00 0.00 N ATOM 300 CA LYS A 18 8.914 1.839 -2.390 1.00 0.00 C ATOM 301 C LYS A 18 10.164 2.459 -1.768 1.00 0.00 C ATOM 302 O LYS A 18 11.258 2.364 -2.323 1.00 0.00 O ATOM 303 CB LYS A 18 8.377 2.745 -3.508 1.00 0.00 C ATOM 304 CG LYS A 18 8.824 2.214 -4.876 1.00 0.00 C ATOM 305 CD LYS A 18 7.863 1.118 -5.345 1.00 0.00 C ATOM 306 CE LYS A 18 8.470 0.387 -6.544 1.00 0.00 C ATOM 307 NZ LYS A 18 7.574 -0.732 -6.951 1.00 0.00 N ATOM 0 H LYS A 18 7.041 2.194 -1.513 1.00 0.00 H new ATOM 0 HA LYS A 18 9.175 0.870 -2.814 1.00 0.00 H new ATOM 0 HB2 LYS A 18 7.289 2.786 -3.463 1.00 0.00 H new ATOM 0 HB3 LYS A 18 8.740 3.763 -3.368 1.00 0.00 H new ATOM 0 HG2 LYS A 18 8.846 3.026 -5.602 1.00 0.00 H new ATOM 0 HG3 LYS A 18 9.837 1.818 -4.809 1.00 0.00 H new ATOM 0 HD2 LYS A 18 7.673 0.414 -4.534 1.00 0.00 H new ATOM 0 HD3 LYS A 18 6.903 1.554 -5.620 1.00 0.00 H new ATOM 0 HE2 LYS A 18 8.605 1.079 -7.375 1.00 0.00 H new ATOM 0 HE3 LYS A 18 9.457 0.002 -6.287 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 7.987 -1.229 -7.766 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 7.467 -1.397 -6.158 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 6.642 -0.353 -7.213 1.00 0.00 H new ATOM 321 N ARG A 19 9.987 3.097 -0.613 1.00 0.00 N ATOM 322 CA ARG A 19 11.099 3.737 0.080 1.00 0.00 C ATOM 323 C ARG A 19 11.677 2.814 1.159 1.00 0.00 C ATOM 324 O ARG A 19 12.872 2.867 1.448 1.00 0.00 O ATOM 325 CB ARG A 19 10.617 5.067 0.691 1.00 0.00 C ATOM 326 CG ARG A 19 11.068 5.195 2.150 1.00 0.00 C ATOM 327 CD ARG A 19 10.697 6.583 2.676 1.00 0.00 C ATOM 328 NE ARG A 19 11.312 6.812 3.979 1.00 0.00 N ATOM 329 CZ ARG A 19 11.401 8.034 4.492 1.00 0.00 C ATOM 330 NH1 ARG A 19 10.930 9.056 3.829 1.00 0.00 N ATOM 331 NH2 ARG A 19 11.957 8.214 5.658 1.00 0.00 N ATOM 0 H ARG A 19 9.087 3.184 -0.140 1.00 0.00 H new ATOM 0 HA ARG A 19 11.897 3.940 -0.634 1.00 0.00 H new ATOM 0 HB2 ARG A 19 11.010 5.902 0.110 1.00 0.00 H new ATOM 0 HB3 ARG A 19 9.530 5.124 0.636 1.00 0.00 H new ATOM 0 HG2 ARG A 19 10.593 4.425 2.758 1.00 0.00 H new ATOM 0 HG3 ARG A 19 12.145 5.041 2.224 1.00 0.00 H new ATOM 0 HD2 ARG A 19 11.027 7.346 1.971 1.00 0.00 H new ATOM 0 HD3 ARG A 19 9.614 6.671 2.757 1.00 0.00 H new ATOM 0 HE ARG A 19 11.680 6.020 4.505 1.00 0.00 H new ATOM 0 HH11 ARG A 19 10.494 8.916 2.918 1.00 0.00 H new ATOM 0 HH12 ARG A 19 10.998 9.995 4.223 1.00 0.00 H new ATOM 0 HH21 ARG A 19 12.324 7.416 6.177 1.00 0.00 H new ATOM 0 HH22 ARG A 19 12.025 9.153 6.051 1.00 0.00 H new ATOM 345 N ILE A 20 10.829 1.977 1.760 1.00 0.00 N ATOM 346 CA ILE A 20 11.292 1.072 2.809 1.00 0.00 C ATOM 347 C ILE A 20 12.006 -0.136 2.202 1.00 0.00 C ATOM 348 O ILE A 20 13.092 -0.511 2.642 1.00 0.00 O ATOM 349 CB ILE A 20 10.113 0.611 3.696 1.00 0.00 C ATOM 350 CG1 ILE A 20 9.542 -0.720 3.189 1.00 0.00 C ATOM 351 CG2 ILE A 20 8.992 1.660 3.684 1.00 0.00 C ATOM 352 CD1 ILE A 20 8.266 -1.051 3.969 1.00 0.00 C ATOM 0 H ILE A 20 9.835 1.908 1.542 1.00 0.00 H new ATOM 0 HA ILE A 20 12.001 1.614 3.435 1.00 0.00 H new ATOM 0 HB ILE A 20 10.491 0.484 4.711 1.00 0.00 H new ATOM 0 HG12 ILE A 20 9.324 -0.653 2.123 1.00 0.00 H new ATOM 0 HG13 ILE A 20 10.276 -1.516 3.315 1.00 0.00 H new ATOM 0 HG21 ILE A 20 8.169 1.320 4.313 1.00 0.00 H new ATOM 0 HG22 ILE A 20 9.375 2.606 4.067 1.00 0.00 H new ATOM 0 HG23 ILE A 20 8.635 1.799 2.664 1.00 0.00 H new ATOM 0 HD11 ILE A 20 7.856 -1.996 3.612 1.00 0.00 H new ATOM 0 HD12 ILE A 20 8.500 -1.134 5.030 1.00 0.00 H new ATOM 0 HD13 ILE A 20 7.533 -0.258 3.820 1.00 0.00 H new ATOM 364 N VAL A 21 11.383 -0.742 1.197 1.00 0.00 N ATOM 365 CA VAL A 21 11.959 -1.912 0.538 1.00 0.00 C ATOM 366 C VAL A 21 12.525 -1.535 -0.829 1.00 0.00 C ATOM 367 O VAL A 21 12.159 -2.118 -1.850 1.00 0.00 O ATOM 368 CB VAL A 21 10.885 -2.997 0.384 1.00 0.00 C ATOM 369 CG1 VAL A 21 9.690 -2.446 -0.409 1.00 0.00 C ATOM 370 CG2 VAL A 21 11.475 -4.216 -0.344 1.00 0.00 C ATOM 0 H VAL A 21 10.483 -0.445 0.821 1.00 0.00 H new ATOM 0 HA VAL A 21 12.774 -2.296 1.152 1.00 0.00 H new ATOM 0 HB VAL A 21 10.545 -3.301 1.374 1.00 0.00 H new ATOM 0 HG11 VAL A 21 8.933 -3.223 -0.513 1.00 0.00 H new ATOM 0 HG12 VAL A 21 9.264 -1.593 0.120 1.00 0.00 H new ATOM 0 HG13 VAL A 21 10.024 -2.130 -1.397 1.00 0.00 H new ATOM 0 HG21 VAL A 21 10.708 -4.983 -0.450 1.00 0.00 H new ATOM 0 HG22 VAL A 21 11.827 -3.915 -1.331 1.00 0.00 H new ATOM 0 HG23 VAL A 21 12.310 -4.615 0.232 1.00 0.00 H new