USER MOD reduce.3.24.130724 H: found=0, std=0, add=219, rem=0, adj=4 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 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot -150:sc= -0.813 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 -3.002 14.608 -5.250 1.00 0.00 N ATOM 18 CA LEU A 2 -4.290 14.939 -5.842 1.00 0.00 C ATOM 19 C LEU A 2 -5.139 15.723 -4.825 1.00 0.00 C ATOM 20 O LEU A 2 -4.740 16.805 -4.395 1.00 0.00 O ATOM 21 CB LEU A 2 -4.990 13.649 -6.315 1.00 0.00 C ATOM 22 CG LEU A 2 -4.062 12.469 -6.596 1.00 0.00 C ATOM 23 CD1 LEU A 2 -3.885 11.633 -5.339 1.00 0.00 C ATOM 24 CD2 LEU A 2 -4.615 11.618 -7.729 1.00 0.00 C ATOM 0 HA LEU A 2 -4.151 15.576 -6.716 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -5.713 13.349 -5.557 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -5.552 13.872 -7.222 1.00 0.00 H new ATOM 0 HG LEU A 2 -3.088 12.853 -6.899 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -3.222 10.794 -5.550 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -3.452 12.249 -4.551 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -4.854 11.256 -5.013 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -3.942 10.781 -7.917 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -5.598 11.238 -7.452 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -4.701 12.224 -8.631 1.00 0.00 H new ATOM 36 N SER A 3 -6.283 15.176 -4.420 1.00 0.00 N ATOM 37 CA SER A 3 -7.139 15.825 -3.438 1.00 0.00 C ATOM 38 C SER A 3 -7.610 14.800 -2.410 1.00 0.00 C ATOM 39 O SER A 3 -8.226 15.145 -1.402 1.00 0.00 O ATOM 40 CB SER A 3 -8.343 16.476 -4.122 1.00 0.00 C ATOM 41 OG SER A 3 -8.075 17.830 -4.445 1.00 0.00 O ATOM 0 H SER A 3 -6.637 14.282 -4.760 1.00 0.00 H new ATOM 0 HA SER A 3 -6.568 16.604 -2.933 1.00 0.00 H new ATOM 0 HB2 SER A 3 -8.592 15.925 -5.029 1.00 0.00 H new ATOM 0 HB3 SER A 3 -9.212 16.420 -3.466 1.00 0.00 H new ATOM 0 HG SER A 3 -8.859 18.223 -4.883 1.00 0.00 H new ATOM 47 N ARG A 4 -7.325 13.532 -2.697 1.00 0.00 N ATOM 48 CA ARG A 4 -7.720 12.431 -1.840 1.00 0.00 C ATOM 49 C ARG A 4 -6.511 11.669 -1.338 1.00 0.00 C ATOM 50 O ARG A 4 -6.482 11.173 -0.211 1.00 0.00 O ATOM 51 CB ARG A 4 -8.610 11.484 -2.638 1.00 0.00 C ATOM 52 CG ARG A 4 -7.852 10.592 -3.624 1.00 0.00 C ATOM 53 CD ARG A 4 -8.568 10.528 -4.963 1.00 0.00 C ATOM 54 NE ARG A 4 -9.631 9.526 -4.974 1.00 0.00 N ATOM 55 CZ ARG A 4 -10.521 9.402 -5.956 1.00 0.00 C ATOM 56 NH1 ARG A 4 -10.477 10.214 -7.006 1.00 0.00 N ATOM 57 NH2 ARG A 4 -11.457 8.465 -5.889 1.00 0.00 N ATOM 0 H ARG A 4 -6.814 13.245 -3.532 1.00 0.00 H new ATOM 0 HA ARG A 4 -8.255 12.832 -0.979 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -9.163 10.851 -1.944 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -9.345 12.071 -3.188 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -6.842 10.977 -3.766 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -7.755 9.588 -3.211 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -8.991 11.506 -5.194 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -7.847 10.299 -5.748 1.00 0.00 H new ATOM 0 HE ARG A 4 -9.695 8.884 -4.184 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -9.759 10.936 -7.062 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -11.161 10.115 -7.756 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -11.495 7.839 -5.085 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -12.139 8.370 -6.642 1.00 0.00 H new ATOM 71 N GLY A 5 -5.537 11.552 -2.215 1.00 0.00 N ATOM 72 CA GLY A 5 -4.342 10.817 -1.906 1.00 0.00 C ATOM 73 C GLY A 5 -4.439 9.389 -2.402 1.00 0.00 C ATOM 74 O GLY A 5 -3.955 8.471 -1.744 1.00 0.00 O ATOM 0 H GLY A 5 -5.555 11.960 -3.150 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -3.482 11.306 -2.362 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -4.177 10.821 -0.829 1.00 0.00 H new ATOM 78 N LYS A 6 -5.062 9.202 -3.577 1.00 0.00 N ATOM 79 CA LYS A 6 -5.210 7.866 -4.159 1.00 0.00 C ATOM 80 C LYS A 6 -3.859 7.193 -4.314 1.00 0.00 C ATOM 81 O LYS A 6 -3.782 5.981 -4.494 1.00 0.00 O ATOM 82 CB LYS A 6 -5.917 7.899 -5.493 1.00 0.00 C ATOM 83 CG LYS A 6 -7.431 7.798 -5.402 1.00 0.00 C ATOM 84 CD LYS A 6 -7.919 6.394 -5.720 1.00 0.00 C ATOM 85 CE LYS A 6 -9.008 5.948 -4.756 1.00 0.00 C ATOM 86 NZ LYS A 6 -10.135 5.279 -5.464 1.00 0.00 N ATOM 0 H LYS A 6 -5.466 9.954 -4.135 1.00 0.00 H new ATOM 0 HA LYS A 6 -5.825 7.290 -3.468 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.657 8.825 -6.006 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.546 7.079 -6.108 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -7.755 8.078 -4.400 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -7.886 8.507 -6.094 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -8.301 6.363 -6.741 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -7.082 5.698 -5.672 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -8.584 5.264 -4.020 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -9.385 6.812 -4.208 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -10.856 4.990 -4.773 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -10.556 5.939 -6.148 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -9.780 4.440 -5.966 1.00 0.00 H new ATOM 100 N LYS A 7 -2.788 7.971 -4.188 1.00 0.00 N ATOM 101 CA LYS A 7 -1.440 7.401 -4.246 1.00 0.00 C ATOM 102 C LYS A 7 -1.390 6.245 -3.255 1.00 0.00 C ATOM 103 O LYS A 7 -0.593 5.318 -3.369 1.00 0.00 O ATOM 104 CB LYS A 7 -0.360 8.424 -3.876 1.00 0.00 C ATOM 105 CG LYS A 7 -0.869 9.829 -3.596 1.00 0.00 C ATOM 106 CD LYS A 7 -1.236 10.014 -2.132 1.00 0.00 C ATOM 107 CE LYS A 7 -0.052 9.746 -1.217 1.00 0.00 C ATOM 108 NZ LYS A 7 0.257 10.916 -0.350 1.00 0.00 N ATOM 0 H LYS A 7 -2.821 8.981 -4.047 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.240 7.075 -5.267 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.172 8.065 -2.995 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.365 8.473 -4.688 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -0.105 10.555 -3.874 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -1.741 10.031 -4.218 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -1.596 11.030 -1.973 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.054 9.342 -1.874 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -0.265 8.878 -0.593 1.00 0.00 H new ATOM 0 HE3 LYS A 7 0.823 9.499 -1.819 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 1.070 10.692 0.258 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 0.485 11.738 -0.945 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -0.569 11.136 0.243 1.00 0.00 H new ATOM 122 N TRP A 8 -2.298 6.333 -2.297 1.00 0.00 N ATOM 123 CA TRP A 8 -2.462 5.315 -1.258 1.00 0.00 C ATOM 124 C TRP A 8 -3.134 4.113 -1.860 1.00 0.00 C ATOM 125 O TRP A 8 -2.787 2.982 -1.553 1.00 0.00 O ATOM 126 CB TRP A 8 -3.333 5.804 -0.093 1.00 0.00 C ATOM 127 CG TRP A 8 -4.805 5.675 -0.372 1.00 0.00 C ATOM 128 CD1 TRP A 8 -5.451 6.239 -1.408 1.00 0.00 C ATOM 129 CD2 TRP A 8 -5.795 4.933 0.352 1.00 0.00 C ATOM 130 NE1 TRP A 8 -6.773 5.929 -1.401 1.00 0.00 N ATOM 131 CE2 TRP A 8 -7.025 5.132 -0.312 1.00 0.00 C ATOM 132 CE3 TRP A 8 -5.771 4.133 1.494 1.00 0.00 C ATOM 133 CZ2 TRP A 8 -8.211 4.560 0.136 1.00 0.00 C ATOM 134 CZ3 TRP A 8 -6.948 3.565 1.936 1.00 0.00 C ATOM 135 CH2 TRP A 8 -8.152 3.786 1.261 1.00 0.00 C ATOM 0 H TRP A 8 -2.948 7.114 -2.213 1.00 0.00 H new ATOM 0 HA TRP A 8 -1.470 5.080 -0.872 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -3.086 5.234 0.803 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -3.098 6.847 0.118 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -4.977 6.861 -2.153 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -7.462 6.236 -2.088 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -4.846 3.961 2.024 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -9.143 4.721 -0.385 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -6.939 2.940 2.817 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -9.058 3.334 1.638 1.00 0.00 H new ATOM 146 N THR A 9 -4.097 4.399 -2.739 1.00 0.00 N ATOM 147 CA THR A 9 -4.864 3.379 -3.428 1.00 0.00 C ATOM 148 C THR A 9 -3.897 2.416 -4.050 1.00 0.00 C ATOM 149 O THR A 9 -4.166 1.237 -4.184 1.00 0.00 O ATOM 150 CB THR A 9 -5.779 4.000 -4.485 1.00 0.00 C ATOM 151 OG1 THR A 9 -7.116 3.561 -4.308 1.00 0.00 O ATOM 152 CG2 THR A 9 -5.376 3.670 -5.906 1.00 0.00 C ATOM 0 H THR A 9 -4.362 5.352 -2.989 1.00 0.00 H new ATOM 0 HA THR A 9 -5.509 2.856 -2.722 1.00 0.00 H new ATOM 0 HB THR A 9 -5.689 5.077 -4.343 1.00 0.00 H new ATOM 0 HG1 THR A 9 -7.572 3.543 -5.175 1.00 0.00 H new ATOM 0 HG21 THR A 9 -6.070 4.144 -6.600 1.00 0.00 H new ATOM 0 HG22 THR A 9 -4.367 4.038 -6.093 1.00 0.00 H new ATOM 0 HG23 THR A 9 -5.400 2.590 -6.050 1.00 0.00 H new ATOM 160 N GLU A 10 -2.741 2.942 -4.369 1.00 0.00 N ATOM 161 CA GLU A 10 -1.666 2.152 -4.912 1.00 0.00 C ATOM 162 C GLU A 10 -1.432 0.957 -3.999 1.00 0.00 C ATOM 163 O GLU A 10 -1.173 -0.159 -4.449 1.00 0.00 O ATOM 164 CB GLU A 10 -0.433 3.058 -4.992 1.00 0.00 C ATOM 165 CG GLU A 10 0.737 2.637 -4.104 1.00 0.00 C ATOM 166 CD GLU A 10 1.594 1.542 -4.716 1.00 0.00 C ATOM 167 OE1 GLU A 10 1.057 0.451 -4.998 1.00 0.00 O ATOM 168 OE2 GLU A 10 2.806 1.773 -4.903 1.00 0.00 O ATOM 0 H GLU A 10 -2.519 3.931 -4.259 1.00 0.00 H new ATOM 0 HA GLU A 10 -1.894 1.770 -5.907 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -0.091 3.090 -6.026 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -0.728 4.072 -4.722 1.00 0.00 H new ATOM 0 HG2 GLU A 10 1.362 3.507 -3.902 1.00 0.00 H new ATOM 0 HG3 GLU A 10 0.350 2.292 -3.145 1.00 0.00 H new ATOM 175 N LYS A 11 -1.556 1.223 -2.710 1.00 0.00 N ATOM 176 CA LYS A 11 -1.394 0.220 -1.685 1.00 0.00 C ATOM 177 C LYS A 11 -2.579 -0.696 -1.628 1.00 0.00 C ATOM 178 O LYS A 11 -2.466 -1.858 -1.266 1.00 0.00 O ATOM 179 CB LYS A 11 -1.272 0.884 -0.353 1.00 0.00 C ATOM 180 CG LYS A 11 -0.211 1.949 -0.330 1.00 0.00 C ATOM 181 CD LYS A 11 -0.387 2.897 0.849 1.00 0.00 C ATOM 182 CE LYS A 11 -1.484 2.427 1.798 1.00 0.00 C ATOM 183 NZ LYS A 11 -1.484 3.191 3.076 1.00 0.00 N ATOM 0 H LYS A 11 -1.774 2.151 -2.348 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.500 -0.355 -1.924 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.231 1.326 -0.083 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.043 0.133 0.403 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.772 1.482 -0.277 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.245 2.516 -1.260 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.554 2.978 1.393 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.629 3.894 0.480 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.454 2.534 1.312 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.349 1.366 2.010 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.245 2.839 3.691 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.568 3.069 3.554 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.638 4.200 2.877 1.00 0.00 H new ATOM 197 N LEU A 12 -3.717 -0.180 -1.992 1.00 0.00 N ATOM 198 CA LEU A 12 -4.909 -0.982 -1.978 1.00 0.00 C ATOM 199 C LEU A 12 -5.073 -1.553 -3.335 1.00 0.00 C ATOM 200 O LEU A 12 -5.514 -2.688 -3.515 1.00 0.00 O ATOM 201 CB LEU A 12 -6.147 -0.264 -1.540 1.00 0.00 C ATOM 202 CG LEU A 12 -6.032 1.184 -1.140 1.00 0.00 C ATOM 203 CD1 LEU A 12 -6.942 1.399 0.026 1.00 0.00 C ATOM 204 CD2 LEU A 12 -4.606 1.571 -0.790 1.00 0.00 C ATOM 0 H LEU A 12 -3.846 0.784 -2.300 1.00 0.00 H new ATOM 0 HA LEU A 12 -4.780 -1.759 -1.224 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.872 -0.328 -2.351 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -6.566 -0.810 -0.694 1.00 0.00 H new ATOM 0 HG LEU A 12 -6.318 1.818 -1.980 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -6.885 2.440 0.345 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -7.966 1.163 -0.263 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -6.639 0.751 0.848 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.573 2.623 -0.508 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -4.258 0.961 0.044 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -3.962 1.407 -1.654 1.00 0.00 H new ATOM 216 N ALA A 13 -4.572 -0.805 -4.291 1.00 0.00 N ATOM 217 CA ALA A 13 -4.530 -1.306 -5.624 1.00 0.00 C ATOM 218 C ALA A 13 -3.678 -2.556 -5.540 1.00 0.00 C ATOM 219 O ALA A 13 -3.693 -3.406 -6.431 1.00 0.00 O ATOM 220 CB ALA A 13 -3.943 -0.285 -6.589 1.00 0.00 C ATOM 0 H ALA A 13 -4.197 0.135 -4.164 1.00 0.00 H new ATOM 0 HA ALA A 13 -5.526 -1.520 -6.012 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -3.927 -0.703 -7.596 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -4.554 0.617 -6.580 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -2.927 -0.037 -6.283 1.00 0.00 H new ATOM 226 N ARG A 14 -2.945 -2.667 -4.408 1.00 0.00 N ATOM 227 CA ARG A 14 -2.109 -3.820 -4.168 1.00 0.00 C ATOM 228 C ARG A 14 -2.606 -4.620 -2.966 1.00 0.00 C ATOM 229 O ARG A 14 -2.186 -5.761 -2.770 1.00 0.00 O ATOM 230 CB ARG A 14 -0.697 -3.362 -3.886 1.00 0.00 C ATOM 231 CG ARG A 14 -0.652 -2.509 -2.647 1.00 0.00 C ATOM 232 CD ARG A 14 0.304 -3.040 -1.616 1.00 0.00 C ATOM 233 NE ARG A 14 1.604 -3.394 -2.188 1.00 0.00 N ATOM 234 CZ ARG A 14 2.418 -2.530 -2.799 1.00 0.00 C ATOM 235 NH1 ARG A 14 2.095 -1.246 -2.903 1.00 0.00 N ATOM 236 NH2 ARG A 14 3.569 -2.955 -3.303 1.00 0.00 N ATOM 0 H ARG A 14 -2.929 -1.968 -3.665 1.00 0.00 H new ATOM 0 HA ARG A 14 -2.142 -4.454 -5.054 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -0.047 -4.228 -3.761 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -0.316 -2.797 -4.737 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -0.361 -1.494 -2.919 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -1.651 -2.449 -2.215 1.00 0.00 H new ATOM 0 HD2 ARG A 14 0.445 -2.292 -0.836 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -0.131 -3.918 -1.140 1.00 0.00 H new ATOM 0 HE ARG A 14 1.908 -4.365 -2.115 1.00 0.00 H new ATOM 0 HH11 ARG A 14 1.215 -0.908 -2.513 1.00 0.00 H new ATOM 0 HH12 ARG A 14 2.727 -0.598 -3.373 1.00 0.00 H new ATOM 0 HH21 ARG A 14 3.829 -3.938 -3.223 1.00 0.00 H new ATOM 0 HH22 ARG A 14 4.194 -2.299 -3.771 1.00 0.00 H new ATOM 250 N PHE A 15 -3.480 -4.027 -2.138 1.00 0.00 N ATOM 251 CA PHE A 15 -3.963 -4.741 -0.960 1.00 0.00 C ATOM 252 C PHE A 15 -5.467 -4.921 -0.987 1.00 0.00 C ATOM 253 O PHE A 15 -5.979 -5.980 -0.621 1.00 0.00 O ATOM 254 CB PHE A 15 -3.459 -4.081 0.331 1.00 0.00 C ATOM 255 CG PHE A 15 -4.022 -2.750 0.683 1.00 0.00 C ATOM 256 CD1 PHE A 15 -5.377 -2.545 0.827 1.00 0.00 C ATOM 257 CD2 PHE A 15 -3.161 -1.699 0.918 1.00 0.00 C ATOM 258 CE1 PHE A 15 -5.856 -1.321 1.188 1.00 0.00 C ATOM 259 CE2 PHE A 15 -3.625 -0.481 1.290 1.00 0.00 C ATOM 260 CZ PHE A 15 -4.982 -0.278 1.429 1.00 0.00 C ATOM 0 H PHE A 15 -3.853 -3.086 -2.260 1.00 0.00 H new ATOM 0 HA PHE A 15 -3.544 -5.747 -0.980 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -3.660 -4.762 1.158 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -2.376 -3.980 0.257 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -6.064 -3.360 0.653 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -2.098 -1.849 0.804 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -6.920 -1.166 1.286 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -2.934 0.328 1.477 1.00 0.00 H new ATOM 0 HZ PHE A 15 -5.359 0.690 1.724 1.00 0.00 H new ATOM 270 N GLN A 16 -6.174 -3.916 -1.465 1.00 0.00 N ATOM 271 CA GLN A 16 -7.619 -4.008 -1.592 1.00 0.00 C ATOM 272 C GLN A 16 -7.996 -5.125 -2.566 1.00 0.00 C ATOM 273 O GLN A 16 -9.167 -5.461 -2.721 1.00 0.00 O ATOM 274 CB GLN A 16 -8.171 -2.687 -2.081 1.00 0.00 C ATOM 275 CG GLN A 16 -8.532 -1.766 -0.948 1.00 0.00 C ATOM 276 CD GLN A 16 -9.963 -1.938 -0.475 1.00 0.00 C ATOM 277 OE1 GLN A 16 -10.908 -1.564 -1.170 1.00 0.00 O ATOM 278 NE2 GLN A 16 -10.128 -2.507 0.713 1.00 0.00 N ATOM 0 H GLN A 16 -5.775 -3.029 -1.771 1.00 0.00 H new ATOM 0 HA GLN A 16 -8.047 -4.238 -0.616 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -7.433 -2.202 -2.720 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -9.054 -2.869 -2.694 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -7.855 -1.945 -0.112 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -8.382 -0.734 -1.265 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -9.315 -2.802 1.255 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -11.067 -2.650 1.084 1.00 0.00 H new ATOM 287 N ARG A 17 -6.977 -5.692 -3.211 1.00 0.00 N ATOM 288 CA ARG A 17 -7.133 -6.781 -4.171 1.00 0.00 C ATOM 289 C ARG A 17 -8.189 -7.786 -3.726 1.00 0.00 C ATOM 290 O ARG A 17 -8.829 -8.439 -4.550 1.00 0.00 O ATOM 291 CB ARG A 17 -5.786 -7.490 -4.363 1.00 0.00 C ATOM 292 CG ARG A 17 -4.794 -7.260 -3.220 1.00 0.00 C ATOM 293 CD ARG A 17 -3.837 -8.429 -3.072 1.00 0.00 C ATOM 294 NE ARG A 17 -3.214 -8.792 -4.343 1.00 0.00 N ATOM 295 CZ ARG A 17 -2.151 -9.587 -4.447 1.00 0.00 C ATOM 296 NH1 ARG A 17 -1.591 -10.103 -3.360 1.00 0.00 N ATOM 297 NH2 ARG A 17 -1.648 -9.868 -5.641 1.00 0.00 N ATOM 0 H ARG A 17 -6.008 -5.403 -3.079 1.00 0.00 H new ATOM 0 HA ARG A 17 -7.467 -6.351 -5.115 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -5.962 -8.561 -4.468 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -5.336 -7.148 -5.295 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.229 -6.347 -3.405 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -5.339 -7.114 -2.287 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -3.063 -8.174 -2.349 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -4.375 -9.289 -2.673 1.00 0.00 H new ATOM 0 HE ARG A 17 -3.617 -8.414 -5.201 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -1.975 -9.891 -2.439 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -0.777 -10.711 -3.446 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -2.075 -9.475 -6.480 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -0.834 -10.477 -5.721 1.00 0.00 H new ATOM 311 N SER A 18 -8.365 -7.898 -2.419 1.00 0.00 N ATOM 312 CA SER A 18 -9.345 -8.820 -1.850 1.00 0.00 C ATOM 313 C SER A 18 -10.769 -8.278 -1.967 1.00 0.00 C ATOM 314 O SER A 18 -11.701 -8.833 -1.384 1.00 0.00 O ATOM 315 CB SER A 18 -9.036 -9.079 -0.385 1.00 0.00 C ATOM 316 OG SER A 18 -7.751 -9.653 -0.224 1.00 0.00 O ATOM 0 H SER A 18 -7.842 -7.361 -1.727 1.00 0.00 H new ATOM 0 HA SER A 18 -9.279 -9.748 -2.417 1.00 0.00 H new ATOM 0 HB2 SER A 18 -9.091 -8.143 0.171 1.00 0.00 H new ATOM 0 HB3 SER A 18 -9.789 -9.745 0.036 1.00 0.00 H new ATOM 0 HG SER A 18 -7.579 -9.807 0.728 1.00 0.00 H new ATOM 322 N SER A 19 -10.932 -7.199 -2.720 1.00 0.00 N ATOM 323 CA SER A 19 -12.240 -6.581 -2.918 1.00 0.00 C ATOM 324 C SER A 19 -13.273 -7.589 -3.424 1.00 0.00 C ATOM 325 O SER A 19 -14.466 -7.289 -3.474 1.00 0.00 O ATOM 326 CB SER A 19 -12.122 -5.425 -3.910 1.00 0.00 C ATOM 327 OG SER A 19 -12.187 -4.174 -3.249 1.00 0.00 O ATOM 0 H SER A 19 -10.170 -6.729 -3.208 1.00 0.00 H new ATOM 0 HA SER A 19 -12.580 -6.208 -1.952 1.00 0.00 H new ATOM 0 HB2 SER A 19 -11.180 -5.504 -4.454 1.00 0.00 H new ATOM 0 HB3 SER A 19 -12.922 -5.492 -4.647 1.00 0.00 H new ATOM 0 HG SER A 19 -12.107 -3.452 -3.907 1.00 0.00 H new ATOM 333 N ALA A 20 -12.812 -8.780 -3.799 1.00 0.00 N ATOM 334 CA ALA A 20 -13.698 -9.830 -4.301 1.00 0.00 C ATOM 335 C ALA A 20 -14.958 -9.934 -3.455 1.00 0.00 C ATOM 336 O ALA A 20 -16.046 -10.211 -3.959 1.00 0.00 O ATOM 337 CB ALA A 20 -12.971 -11.163 -4.323 1.00 0.00 C ATOM 0 H ALA A 20 -11.827 -9.043 -3.765 1.00 0.00 H new ATOM 0 HA ALA A 20 -13.992 -9.568 -5.317 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -13.641 -11.937 -4.698 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -12.099 -11.091 -4.973 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -12.651 -11.419 -3.313 1.00 0.00 H new ATOM 343 N LYS A 21 -14.796 -9.675 -2.170 1.00 0.00 N ATOM 344 CA LYS A 21 -15.900 -9.696 -1.234 1.00 0.00 C ATOM 345 C LYS A 21 -15.930 -8.392 -0.467 1.00 0.00 C ATOM 346 O LYS A 21 -15.676 -8.338 0.737 1.00 0.00 O ATOM 347 CB LYS A 21 -15.773 -10.855 -0.266 1.00 0.00 C ATOM 348 CG LYS A 21 -15.409 -12.174 -0.928 1.00 0.00 C ATOM 349 CD LYS A 21 -16.639 -12.882 -1.474 1.00 0.00 C ATOM 350 CE LYS A 21 -16.333 -13.613 -2.772 1.00 0.00 C ATOM 351 NZ LYS A 21 -17.469 -13.541 -3.732 1.00 0.00 N ATOM 0 H LYS A 21 -13.896 -9.445 -1.749 1.00 0.00 H new ATOM 0 HA LYS A 21 -16.827 -9.821 -1.794 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -15.015 -10.612 0.479 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -16.716 -10.975 0.267 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -14.703 -11.993 -1.738 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -14.908 -12.818 -0.206 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -17.009 -13.592 -0.734 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -17.433 -12.155 -1.644 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -15.443 -13.182 -3.230 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -16.106 -14.657 -2.556 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -17.220 -14.051 -4.603 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -18.312 -13.975 -3.305 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -17.669 -12.546 -3.959 1.00 0.00 H new ATOM 365 N LYS A 22 -16.241 -7.357 -1.195 1.00 0.00 N ATOM 366 CA LYS A 22 -16.322 -6.007 -0.647 1.00 0.00 C ATOM 367 C LYS A 22 -17.580 -5.821 0.203 1.00 0.00 C ATOM 368 O LYS A 22 -17.739 -4.798 0.870 1.00 0.00 O ATOM 369 CB LYS A 22 -16.299 -4.974 -1.775 1.00 0.00 C ATOM 370 CG LYS A 22 -17.360 -5.210 -2.838 1.00 0.00 C ATOM 371 CD LYS A 22 -17.427 -4.055 -3.824 1.00 0.00 C ATOM 372 CE LYS A 22 -18.234 -2.894 -3.267 1.00 0.00 C ATOM 373 NZ LYS A 22 -18.203 -1.711 -4.172 1.00 0.00 N ATOM 0 H LYS A 22 -16.449 -7.413 -2.192 1.00 0.00 H new ATOM 0 HA LYS A 22 -15.454 -5.859 -0.004 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -16.438 -3.980 -1.349 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -15.316 -4.984 -2.246 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -17.141 -6.134 -3.373 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -18.332 -5.340 -2.361 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -16.418 -3.718 -4.060 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -17.875 -4.397 -4.757 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -19.267 -3.209 -3.116 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -17.840 -2.614 -2.290 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -18.765 -0.941 -3.756 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -17.220 -1.394 -4.296 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -18.602 -1.971 -5.097 1.00 0.00 H new ATOM 387 N LYS A 23 -18.467 -6.814 0.185 1.00 0.00 N ATOM 388 CA LYS A 23 -19.697 -6.752 0.963 1.00 0.00 C ATOM 389 C LYS A 23 -19.960 -8.089 1.641 1.00 0.00 C ATOM 390 O LYS A 23 -21.009 -8.705 1.450 1.00 0.00 O ATOM 391 CB LYS A 23 -20.885 -6.367 0.073 1.00 0.00 C ATOM 392 CG LYS A 23 -20.743 -6.811 -1.375 1.00 0.00 C ATOM 393 CD LYS A 23 -20.896 -8.317 -1.517 1.00 0.00 C ATOM 394 CE LYS A 23 -20.307 -8.816 -2.827 1.00 0.00 C ATOM 395 NZ LYS A 23 -21.323 -8.857 -3.915 1.00 0.00 N ATOM 0 H LYS A 23 -18.355 -7.669 -0.360 1.00 0.00 H new ATOM 0 HA LYS A 23 -19.579 -5.985 1.729 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -21.793 -6.803 0.489 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -21.010 -5.285 0.100 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -21.494 -6.309 -1.985 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -19.768 -6.506 -1.755 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -20.402 -8.814 -0.682 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -21.952 -8.583 -1.467 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -19.483 -8.167 -3.125 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -19.891 -9.813 -2.681 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -20.880 -9.203 -4.790 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -22.097 -9.496 -3.643 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -21.702 -7.901 -4.073 1.00 0.00 H new ATOM 409 N ARG A 24 -18.996 -8.528 2.436 1.00 0.00 N ATOM 410 CA ARG A 24 -19.107 -9.793 3.155 1.00 0.00 C ATOM 411 C ARG A 24 -19.995 -9.643 4.386 1.00 0.00 C ATOM 412 O ARG A 24 -20.588 -8.557 4.558 1.00 0.00 O ATOM 413 CB ARG A 24 -17.722 -10.292 3.569 1.00 0.00 C ATOM 414 CG ARG A 24 -16.880 -9.240 4.276 1.00 0.00 C ATOM 415 CD ARG A 24 -15.690 -8.812 3.431 1.00 0.00 C ATOM 416 NE ARG A 24 -14.492 -8.602 4.239 1.00 0.00 N ATOM 417 CZ ARG A 24 -14.252 -7.494 4.937 1.00 0.00 C ATOM 418 NH1 ARG A 24 -15.128 -6.496 4.931 1.00 0.00 N ATOM 419 NH2 ARG A 24 -13.137 -7.384 5.644 1.00 0.00 N ATOM 420 OXT ARG A 24 -20.091 -10.612 5.166 1.00 0.00 O ATOM 0 H ARG A 24 -18.124 -8.026 2.601 1.00 0.00 H new ATOM 0 HA ARG A 24 -19.563 -10.523 2.487 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -17.837 -11.154 4.226 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -17.189 -10.636 2.682 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -17.498 -8.371 4.502 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -16.527 -9.636 5.228 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -15.489 -9.572 2.676 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -15.935 -7.892 2.900 1.00 0.00 H new ATOM 0 HE ARG A 24 -13.798 -9.349 4.271 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -15.989 -6.576 4.390 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -14.940 -5.649 5.467 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -12.462 -8.148 5.654 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -12.954 -6.535 6.179 1.00 0.00 H new