USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 231 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 22 SER OG : rot 160:sc= -0.0644 USER MOD Set 1.2: A 25 HIS : no HE2:sc= 0.205 K(o=0.14,f=-0.83) USER MOD Single : A 1 GLU N :NH3+ 142:sc= 0.0711 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0.107 USER MOD Single : A 13 GLN :FLIP amide:sc= -0.142 F(o=-2,f=-0.14) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 HIS : no HD1:sc= -0.181 X(o=-0.18,f=-0.021) USER MOD Single : A 33 THR OG1 : rot -50:sc= 1.09 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 1.028 -0.271 -0.287 1.00 60.22 N ATOM 2 CA GLU A 1 1.985 -0.127 -1.377 1.00 45.45 C ATOM 3 C GLU A 1 1.772 1.191 -2.118 1.00 22.42 C ATOM 4 O GLU A 1 0.769 1.875 -1.914 1.00 71.14 O ATOM 5 CB GLU A 1 1.862 -1.299 -2.353 1.00 54.44 C ATOM 6 CG GLU A 1 2.894 -2.391 -2.127 1.00 53.43 C ATOM 7 CD GLU A 1 3.979 -2.395 -3.186 1.00 24.31 C ATOM 8 OE1 GLU A 1 3.638 -2.432 -4.386 1.00 42.54 O ATOM 9 OE2 GLU A 1 5.171 -2.362 -2.813 1.00 31.42 O ATOM 0 H1 GLU A 1 0.723 -1.263 -0.222 1.00 60.22 H new ATOM 0 H2 GLU A 1 1.476 0.013 0.608 1.00 60.22 H new ATOM 0 H3 GLU A 1 0.202 0.334 -0.468 1.00 60.22 H new ATOM 0 HA GLU A 1 2.987 -0.125 -0.948 1.00 45.45 H new ATOM 0 HB2 GLU A 1 0.865 -1.730 -2.266 1.00 54.44 H new ATOM 0 HB3 GLU A 1 1.959 -0.924 -3.372 1.00 54.44 H new ATOM 0 HG2 GLU A 1 3.350 -2.258 -1.146 1.00 53.43 H new ATOM 0 HG3 GLU A 1 2.396 -3.361 -2.118 1.00 53.43 H new ATOM 16 N CYS A 2 2.723 1.540 -2.977 1.00 44.13 N ATOM 17 CA CYS A 2 2.642 2.775 -3.748 1.00 23.01 C ATOM 18 C CYS A 2 1.664 2.628 -4.910 1.00 22.31 C ATOM 19 O CYS A 2 1.497 1.539 -5.460 1.00 31.02 O ATOM 20 CB CYS A 2 4.025 3.163 -4.277 1.00 33.44 C ATOM 21 SG CYS A 2 4.630 2.099 -5.626 1.00 55.34 S ATOM 0 H CYS A 2 3.559 0.985 -3.157 1.00 44.13 H new ATOM 0 HA CYS A 2 2.279 3.563 -3.088 1.00 23.01 H new ATOM 0 HB2 CYS A 2 3.991 4.194 -4.629 1.00 33.44 H new ATOM 0 HB3 CYS A 2 4.739 3.130 -3.454 1.00 33.44 H new ATOM 26 N ARG A 3 1.021 3.731 -5.278 1.00 60.11 N ATOM 27 CA ARG A 3 0.059 3.725 -6.374 1.00 21.13 C ATOM 28 C ARG A 3 0.705 4.212 -7.667 1.00 65.44 C ATOM 29 O ARG A 3 1.718 4.911 -7.642 1.00 44.13 O ATOM 30 CB ARG A 3 -1.144 4.605 -6.029 1.00 43.24 C ATOM 31 CG ARG A 3 -1.815 4.233 -4.717 1.00 42.42 C ATOM 32 CD ARG A 3 -3.267 3.834 -4.928 1.00 22.22 C ATOM 33 NE ARG A 3 -3.390 2.631 -5.747 1.00 33.02 N ATOM 34 CZ ARG A 3 -3.178 1.403 -5.286 1.00 13.20 C ATOM 35 NH1 ARG A 3 -2.835 1.217 -4.019 1.00 43.20 N ATOM 36 NH2 ARG A 3 -3.311 0.358 -6.093 1.00 44.41 N ATOM 0 H ARG A 3 1.149 4.640 -4.834 1.00 60.11 H new ATOM 0 HA ARG A 3 -0.280 2.700 -6.522 1.00 21.13 H new ATOM 0 HB2 ARG A 3 -0.821 5.645 -5.980 1.00 43.24 H new ATOM 0 HB3 ARG A 3 -1.876 4.537 -6.834 1.00 43.24 H new ATOM 0 HG2 ARG A 3 -1.274 3.409 -4.251 1.00 42.42 H new ATOM 0 HG3 ARG A 3 -1.765 5.077 -4.029 1.00 42.42 H new ATOM 0 HD2 ARG A 3 -3.741 3.664 -3.961 1.00 22.22 H new ATOM 0 HD3 ARG A 3 -3.803 4.654 -5.406 1.00 22.22 H new ATOM 0 HE ARG A 3 -3.653 2.739 -6.727 1.00 33.02 H new ATOM 0 HH11 ARG A 3 -2.733 2.018 -3.395 1.00 43.20 H new ATOM 0 HH12 ARG A 3 -2.673 0.273 -3.668 1.00 43.20 H new ATOM 0 HH21 ARG A 3 -3.576 0.497 -7.068 1.00 44.41 H new ATOM 0 HH22 ARG A 3 -3.148 -0.584 -5.738 1.00 44.41 H new ATOM 50 N TYR A 4 0.114 3.836 -8.796 1.00 15.32 N ATOM 51 CA TYR A 4 0.633 4.232 -10.099 1.00 70.25 C ATOM 52 C TYR A 4 -0.170 5.394 -10.676 1.00 4.20 C ATOM 53 O TYR A 4 -1.031 5.961 -10.004 1.00 53.33 O ATOM 54 CB TYR A 4 0.601 3.046 -11.066 1.00 12.43 C ATOM 55 CG TYR A 4 -0.779 2.458 -11.257 1.00 10.42 C ATOM 56 CD1 TYR A 4 -1.247 1.449 -10.424 1.00 53.43 C ATOM 57 CD2 TYR A 4 -1.615 2.913 -12.270 1.00 21.34 C ATOM 58 CE1 TYR A 4 -2.507 0.909 -10.596 1.00 21.11 C ATOM 59 CE2 TYR A 4 -2.877 2.379 -12.448 1.00 23.14 C ATOM 60 CZ TYR A 4 -3.318 1.377 -11.609 1.00 22.04 C ATOM 61 OH TYR A 4 -4.574 0.842 -11.782 1.00 2.11 O ATOM 0 H TYR A 4 -0.725 3.257 -8.834 1.00 15.32 H new ATOM 0 HA TYR A 4 1.665 4.558 -9.967 1.00 70.25 H new ATOM 0 HB2 TYR A 4 0.987 3.366 -12.034 1.00 12.43 H new ATOM 0 HB3 TYR A 4 1.270 2.269 -10.697 1.00 12.43 H new ATOM 0 HD1 TYR A 4 -0.615 1.081 -9.629 1.00 53.43 H new ATOM 0 HD2 TYR A 4 -1.272 3.697 -12.929 1.00 21.34 H new ATOM 0 HE1 TYR A 4 -2.855 0.124 -9.941 1.00 21.11 H new ATOM 0 HE2 TYR A 4 -3.514 2.744 -13.240 1.00 23.14 H new ATOM 0 HH TYR A 4 -5.016 1.283 -12.538 1.00 2.11 H new ATOM 71 N TRP A 5 0.120 5.742 -11.924 1.00 52.34 N ATOM 72 CA TRP A 5 -0.575 6.837 -12.593 1.00 62.31 C ATOM 73 C TRP A 5 -2.086 6.676 -12.473 1.00 53.12 C ATOM 74 O TRP A 5 -2.624 5.588 -12.683 1.00 25.31 O ATOM 75 CB TRP A 5 -0.171 6.899 -14.067 1.00 54.02 C ATOM 76 CG TRP A 5 -0.440 8.231 -14.701 1.00 23.44 C ATOM 77 CD1 TRP A 5 -0.113 9.458 -14.198 1.00 62.25 C ATOM 78 CD2 TRP A 5 -1.092 8.468 -15.953 1.00 11.12 C ATOM 79 NE1 TRP A 5 -0.523 10.444 -15.063 1.00 62.01 N ATOM 80 CE2 TRP A 5 -1.125 9.863 -16.147 1.00 74.23 C ATOM 81 CE3 TRP A 5 -1.649 7.638 -16.930 1.00 13.55 C ATOM 82 CZ2 TRP A 5 -1.695 10.443 -17.277 1.00 50.15 C ATOM 83 CZ3 TRP A 5 -2.215 8.216 -18.050 1.00 65.05 C ATOM 84 CH2 TRP A 5 -2.233 9.607 -18.218 1.00 14.14 C ATOM 0 H TRP A 5 0.831 5.283 -12.493 1.00 52.34 H new ATOM 0 HA TRP A 5 -0.288 7.769 -12.106 1.00 62.31 H new ATOM 0 HB2 TRP A 5 0.891 6.670 -14.155 1.00 54.02 H new ATOM 0 HB3 TRP A 5 -0.710 6.127 -14.617 1.00 54.02 H new ATOM 0 HD1 TRP A 5 0.393 9.628 -13.259 1.00 62.25 H new ATOM 0 HE1 TRP A 5 -0.399 11.446 -14.921 1.00 62.01 H new ATOM 0 HE3 TRP A 5 -1.637 6.565 -16.812 1.00 13.55 H new ATOM 0 HZ2 TRP A 5 -1.712 11.515 -17.407 1.00 50.15 H new ATOM 0 HZ3 TRP A 5 -2.651 7.584 -18.810 1.00 65.05 H new ATOM 0 HH2 TRP A 5 -2.680 10.028 -19.107 1.00 14.14 H new ATOM 95 N LEU A 6 -2.768 7.765 -12.135 1.00 44.22 N ATOM 96 CA LEU A 6 -4.219 7.745 -11.988 1.00 22.22 C ATOM 97 C LEU A 6 -4.647 6.698 -10.964 1.00 55.42 C ATOM 98 O LEU A 6 -5.772 6.201 -11.003 1.00 70.05 O ATOM 99 CB LEU A 6 -4.884 7.459 -13.335 1.00 51.33 C ATOM 100 CG LEU A 6 -4.318 8.217 -14.537 1.00 73.31 C ATOM 101 CD1 LEU A 6 -5.193 8.003 -15.763 1.00 10.24 C ATOM 102 CD2 LEU A 6 -4.192 9.700 -14.221 1.00 52.04 C ATOM 0 H LEU A 6 -2.339 8.673 -11.958 1.00 44.22 H new ATOM 0 HA LEU A 6 -4.538 8.725 -11.634 1.00 22.22 H new ATOM 0 HB2 LEU A 6 -4.808 6.390 -13.536 1.00 51.33 H new ATOM 0 HB3 LEU A 6 -5.945 7.692 -13.251 1.00 51.33 H new ATOM 0 HG LEU A 6 -3.324 7.827 -14.753 1.00 73.31 H new ATOM 0 HD11 LEU A 6 -4.775 8.550 -16.608 1.00 10.24 H new ATOM 0 HD12 LEU A 6 -5.231 6.940 -16.002 1.00 10.24 H new ATOM 0 HD13 LEU A 6 -6.200 8.366 -15.559 1.00 10.24 H new ATOM 0 HD21 LEU A 6 -3.788 10.224 -15.087 1.00 52.04 H new ATOM 0 HD22 LEU A 6 -5.174 10.105 -13.978 1.00 52.04 H new ATOM 0 HD23 LEU A 6 -3.523 9.835 -13.371 1.00 52.04 H new ATOM 114 N GLY A 7 -3.743 6.370 -10.046 1.00 50.14 N ATOM 115 CA GLY A 7 -4.047 5.386 -9.024 1.00 12.32 C ATOM 116 C GLY A 7 -5.026 5.908 -7.990 1.00 62.24 C ATOM 117 O GLY A 7 -5.923 5.187 -7.556 1.00 14.30 O ATOM 0 H GLY A 7 -2.806 6.768 -9.992 1.00 50.14 H new ATOM 0 HA2 GLY A 7 -4.461 4.494 -9.494 1.00 12.32 H new ATOM 0 HA3 GLY A 7 -3.124 5.085 -8.527 1.00 12.32 H new ATOM 121 N GLY A 8 -4.852 7.165 -7.594 1.00 3.01 N ATOM 122 CA GLY A 8 -5.733 7.760 -6.607 1.00 11.35 C ATOM 123 C GLY A 8 -5.097 7.837 -5.233 1.00 31.23 C ATOM 124 O GLY A 8 -5.310 6.963 -4.392 1.00 34.30 O ATOM 0 H GLY A 8 -4.117 7.782 -7.939 1.00 3.01 H new ATOM 0 HA2 GLY A 8 -6.012 8.762 -6.931 1.00 11.35 H new ATOM 0 HA3 GLY A 8 -6.652 7.177 -6.546 1.00 11.35 H new ATOM 128 N CYS A 9 -4.312 8.884 -5.003 1.00 51.14 N ATOM 129 CA CYS A 9 -3.640 9.071 -3.723 1.00 55.20 C ATOM 130 C CYS A 9 -4.605 9.627 -2.679 1.00 42.11 C ATOM 131 O CYS A 9 -5.809 9.716 -2.917 1.00 34.34 O ATOM 132 CB CYS A 9 -2.446 10.014 -3.883 1.00 21.31 C ATOM 133 SG CYS A 9 -2.903 11.737 -4.255 1.00 53.25 S ATOM 0 H CYS A 9 -4.125 9.617 -5.688 1.00 51.14 H new ATOM 0 HA CYS A 9 -3.283 8.099 -3.382 1.00 55.20 H new ATOM 0 HB2 CYS A 9 -1.857 9.996 -2.966 1.00 21.31 H new ATOM 0 HB3 CYS A 9 -1.805 9.639 -4.681 1.00 21.31 H new ATOM 138 N SER A 10 -4.066 10.000 -1.523 1.00 3.31 N ATOM 139 CA SER A 10 -4.878 10.544 -0.441 1.00 50.40 C ATOM 140 C SER A 10 -4.025 11.371 0.516 1.00 2.20 C ATOM 141 O SER A 10 -2.866 11.670 0.231 1.00 5.11 O ATOM 142 CB SER A 10 -5.571 9.414 0.322 1.00 14.34 C ATOM 143 OG SER A 10 -6.749 9.877 0.960 1.00 52.31 O ATOM 0 H SER A 10 -3.070 9.935 -1.311 1.00 3.31 H new ATOM 0 HA SER A 10 -5.635 11.194 -0.879 1.00 50.40 H new ATOM 0 HB2 SER A 10 -5.820 8.606 -0.366 1.00 14.34 H new ATOM 0 HB3 SER A 10 -4.889 9.001 1.066 1.00 14.34 H new ATOM 0 HG SER A 10 -7.174 9.136 1.439 1.00 52.31 H new ATOM 149 N ALA A 11 -4.608 11.738 1.653 1.00 61.43 N ATOM 150 CA ALA A 11 -3.902 12.528 2.653 1.00 21.14 C ATOM 151 C ALA A 11 -2.863 11.685 3.385 1.00 3.52 C ATOM 152 O ALA A 11 -1.911 12.215 3.957 1.00 43.12 O ATOM 153 CB ALA A 11 -4.889 13.129 3.643 1.00 4.42 C ATOM 0 H ALA A 11 -5.568 11.500 1.904 1.00 61.43 H new ATOM 0 HA ALA A 11 -3.380 13.336 2.140 1.00 21.14 H new ATOM 0 HB1 ALA A 11 -4.348 13.717 4.385 1.00 4.42 H new ATOM 0 HB2 ALA A 11 -5.591 13.772 3.112 1.00 4.42 H new ATOM 0 HB3 ALA A 11 -5.436 12.329 4.142 1.00 4.42 H new ATOM 159 N GLY A 12 -3.052 10.370 3.364 1.00 75.41 N ATOM 160 CA GLY A 12 -2.124 9.475 4.030 1.00 43.22 C ATOM 161 C GLY A 12 -1.595 8.396 3.106 1.00 22.12 C ATOM 162 O GLY A 12 -1.119 7.358 3.564 1.00 24.32 O ATOM 0 H GLY A 12 -3.832 9.908 2.897 1.00 75.41 H new ATOM 0 HA2 GLY A 12 -1.288 10.052 4.426 1.00 43.22 H new ATOM 0 HA3 GLY A 12 -2.621 9.009 4.881 1.00 43.22 H new ATOM 166 N GLN A 13 -1.680 8.641 1.803 1.00 71.24 N ATOM 167 CA GLN A 13 -1.208 7.680 0.813 1.00 71.31 C ATOM 168 C GLN A 13 0.054 8.185 0.122 1.00 41.20 C ATOM 169 O GLN A 13 0.507 9.303 0.372 1.00 23.44 O ATOM 170 CB GLN A 13 -2.298 7.408 -0.225 1.00 71.13 C ATOM 171 CG GLN A 13 -3.070 6.123 0.025 1.00 31.53 C ATOM 172 CD GLN A 13 -3.969 5.746 -1.136 1.00 20.21 C ATOM 173 OE1 GLN A 13 -3.404 5.716 -2.337 1.00 4.14 O flip ATOM 174 NE2 GLN A 13 -5.159 5.484 -0.956 1.00 42.51 N flip ATOM 0 H GLN A 13 -2.071 9.496 1.408 1.00 71.24 H new ATOM 0 HA GLN A 13 -0.969 6.751 1.331 1.00 71.31 H new ATOM 0 HB2 GLN A 13 -2.996 8.245 -0.234 1.00 71.13 H new ATOM 0 HB3 GLN A 13 -1.842 7.362 -1.214 1.00 71.13 H new ATOM 0 HG2 GLN A 13 -2.366 5.312 0.213 1.00 31.53 H new ATOM 0 HG3 GLN A 13 -3.674 6.236 0.925 1.00 31.53 H new ATOM 0 HE21 GLN A 13 -5.552 5.519 -0.016 1.00 42.51 H new ATOM 0 HE22 GLN A 13 -5.751 5.232 -1.747 1.00 42.51 H new ATOM 183 N THR A 14 0.619 7.355 -0.749 1.00 51.04 N ATOM 184 CA THR A 14 1.830 7.717 -1.475 1.00 74.15 C ATOM 185 C THR A 14 1.747 7.282 -2.934 1.00 54.12 C ATOM 186 O THR A 14 0.869 6.506 -3.312 1.00 74.04 O ATOM 187 CB THR A 14 3.079 7.085 -0.834 1.00 4.32 C ATOM 188 OG1 THR A 14 2.877 6.921 0.574 1.00 3.13 O ATOM 189 CG2 THR A 14 4.308 7.949 -1.078 1.00 31.15 C ATOM 0 H THR A 14 0.257 6.427 -0.969 1.00 51.04 H new ATOM 0 HA THR A 14 1.915 8.803 -1.426 1.00 74.15 H new ATOM 0 HB THR A 14 3.243 6.110 -1.293 1.00 4.32 H new ATOM 0 HG1 THR A 14 3.675 6.517 0.974 1.00 3.13 H new ATOM 0 HG21 THR A 14 5.178 7.483 -0.616 1.00 31.15 H new ATOM 0 HG22 THR A 14 4.476 8.048 -2.150 1.00 31.15 H new ATOM 0 HG23 THR A 14 4.151 8.936 -0.643 1.00 31.15 H new ATOM 197 N CYS A 15 2.666 7.786 -3.750 1.00 41.42 N ATOM 198 CA CYS A 15 2.698 7.450 -5.168 1.00 54.25 C ATOM 199 C CYS A 15 4.049 6.859 -5.557 1.00 65.43 C ATOM 200 O CYS A 15 5.095 7.305 -5.083 1.00 34.21 O ATOM 201 CB CYS A 15 2.409 8.692 -6.015 1.00 24.32 C ATOM 202 SG CYS A 15 0.750 9.399 -5.757 1.00 24.40 S ATOM 0 H CYS A 15 3.400 8.430 -3.453 1.00 41.42 H new ATOM 0 HA CYS A 15 1.927 6.703 -5.356 1.00 54.25 H new ATOM 0 HB2 CYS A 15 3.156 9.454 -5.790 1.00 24.32 H new ATOM 0 HB3 CYS A 15 2.523 8.435 -7.068 1.00 24.32 H new ATOM 207 N CYS A 16 4.021 5.852 -6.424 1.00 21.30 N ATOM 208 CA CYS A 16 5.243 5.198 -6.878 1.00 34.25 C ATOM 209 C CYS A 16 6.236 6.219 -7.424 1.00 54.42 C ATOM 210 O CYS A 16 5.921 7.403 -7.548 1.00 40.34 O ATOM 211 CB CYS A 16 4.920 4.158 -7.952 1.00 63.24 C ATOM 212 SG CYS A 16 3.921 2.757 -7.355 1.00 61.42 S ATOM 0 H CYS A 16 3.165 5.471 -6.826 1.00 21.30 H new ATOM 0 HA CYS A 16 5.698 4.698 -6.023 1.00 34.25 H new ATOM 0 HB2 CYS A 16 4.389 4.647 -8.768 1.00 63.24 H new ATOM 0 HB3 CYS A 16 5.854 3.775 -8.364 1.00 63.24 H new ATOM 217 N LYS A 17 7.436 5.753 -7.750 1.00 44.20 N ATOM 218 CA LYS A 17 8.476 6.624 -8.285 1.00 65.21 C ATOM 219 C LYS A 17 8.031 7.261 -9.598 1.00 31.35 C ATOM 220 O LYS A 17 7.174 6.724 -10.300 1.00 72.12 O ATOM 221 CB LYS A 17 9.769 5.834 -8.502 1.00 44.41 C ATOM 222 CG LYS A 17 11.022 6.691 -8.444 1.00 3.14 C ATOM 223 CD LYS A 17 11.458 6.945 -7.010 1.00 53.22 C ATOM 224 CE LYS A 17 12.961 7.158 -6.914 1.00 15.44 C ATOM 225 NZ LYS A 17 13.488 6.790 -5.571 1.00 11.15 N ATOM 0 H LYS A 17 7.713 4.776 -7.653 1.00 44.20 H new ATOM 0 HA LYS A 17 8.659 7.418 -7.560 1.00 65.21 H new ATOM 0 HB2 LYS A 17 9.838 5.052 -7.746 1.00 44.41 H new ATOM 0 HB3 LYS A 17 9.723 5.337 -9.471 1.00 44.41 H new ATOM 0 HG2 LYS A 17 11.827 6.197 -8.988 1.00 3.14 H new ATOM 0 HG3 LYS A 17 10.837 7.642 -8.943 1.00 3.14 H new ATOM 0 HD2 LYS A 17 10.940 7.821 -6.621 1.00 53.22 H new ATOM 0 HD3 LYS A 17 11.169 6.100 -6.385 1.00 53.22 H new ATOM 0 HE2 LYS A 17 13.462 6.562 -7.677 1.00 15.44 H new ATOM 0 HE3 LYS A 17 13.194 8.202 -7.122 1.00 15.44 H new ATOM 0 HZ1 LYS A 17 14.515 6.949 -5.546 1.00 11.15 H new ATOM 0 HZ2 LYS A 17 13.029 7.376 -4.845 1.00 11.15 H new ATOM 0 HZ3 LYS A 17 13.288 5.787 -5.383 1.00 11.15 H new ATOM 239 N HIS A 18 8.619 8.408 -9.923 1.00 71.53 N ATOM 240 CA HIS A 18 8.284 9.116 -11.153 1.00 55.32 C ATOM 241 C HIS A 18 6.827 9.571 -11.138 1.00 43.31 C ATOM 242 O HIS A 18 6.241 9.845 -12.186 1.00 74.11 O ATOM 243 CB HIS A 18 8.538 8.223 -12.367 1.00 63.24 C ATOM 244 CG HIS A 18 9.865 7.529 -12.333 1.00 5.51 C ATOM 245 ND1 HIS A 18 10.091 6.306 -12.927 1.00 61.14 N ATOM 246 CD2 HIS A 18 11.041 7.896 -11.772 1.00 5.11 C ATOM 247 CE1 HIS A 18 11.348 5.949 -12.732 1.00 51.11 C ATOM 248 NE2 HIS A 18 11.947 6.897 -12.034 1.00 15.11 N ATOM 0 H HIS A 18 9.329 8.866 -9.352 1.00 71.53 H new ATOM 0 HA HIS A 18 8.922 9.997 -11.220 1.00 55.32 H new ATOM 0 HB2 HIS A 18 7.748 7.475 -12.429 1.00 63.24 H new ATOM 0 HB3 HIS A 18 8.477 8.828 -13.272 1.00 63.24 H new ATOM 0 HD2 HIS A 18 11.232 8.805 -11.221 1.00 5.11 H new ATOM 0 HE1 HIS A 18 11.808 5.037 -13.084 1.00 51.11 H new ATOM 0 HE2 HIS A 18 12.923 6.889 -11.738 1.00 15.11 H new ATOM 256 N LEU A 19 6.249 9.649 -9.945 1.00 3.34 N ATOM 257 CA LEU A 19 4.861 10.071 -9.793 1.00 31.41 C ATOM 258 C LEU A 19 4.690 10.946 -8.556 1.00 14.50 C ATOM 259 O LEU A 19 5.495 10.891 -7.626 1.00 72.53 O ATOM 260 CB LEU A 19 3.944 8.850 -9.698 1.00 64.51 C ATOM 261 CG LEU A 19 3.966 7.899 -10.896 1.00 4.13 C ATOM 262 CD1 LEU A 19 3.682 6.473 -10.451 1.00 24.13 C ATOM 263 CD2 LEU A 19 2.959 8.342 -11.947 1.00 3.31 C ATOM 0 H LEU A 19 6.720 9.426 -9.068 1.00 3.34 H new ATOM 0 HA LEU A 19 4.587 10.657 -10.670 1.00 31.41 H new ATOM 0 HB2 LEU A 19 4.216 8.285 -8.806 1.00 64.51 H new ATOM 0 HB3 LEU A 19 2.921 9.199 -9.555 1.00 64.51 H new ATOM 0 HG LEU A 19 4.961 7.928 -11.340 1.00 4.13 H new ATOM 0 HD11 LEU A 19 3.702 5.811 -11.317 1.00 24.13 H new ATOM 0 HD12 LEU A 19 4.441 6.157 -9.735 1.00 24.13 H new ATOM 0 HD13 LEU A 19 2.699 6.427 -9.982 1.00 24.13 H new ATOM 0 HD21 LEU A 19 2.988 7.654 -12.792 1.00 3.31 H new ATOM 0 HD22 LEU A 19 1.958 8.343 -11.515 1.00 3.31 H new ATOM 0 HD23 LEU A 19 3.208 9.347 -12.288 1.00 3.31 H new ATOM 275 N VAL A 20 3.634 11.754 -8.551 1.00 11.24 N ATOM 276 CA VAL A 20 3.354 12.640 -7.427 1.00 24.35 C ATOM 277 C VAL A 20 1.864 12.670 -7.108 1.00 52.12 C ATOM 278 O VAL A 20 1.025 12.644 -8.009 1.00 53.21 O ATOM 279 CB VAL A 20 3.837 14.075 -7.709 1.00 63.21 C ATOM 280 CG1 VAL A 20 5.357 14.132 -7.731 1.00 41.41 C ATOM 281 CG2 VAL A 20 3.257 14.583 -9.020 1.00 42.22 C ATOM 0 H VAL A 20 2.958 11.813 -9.313 1.00 11.24 H new ATOM 0 HA VAL A 20 3.898 12.244 -6.569 1.00 24.35 H new ATOM 0 HB VAL A 20 3.485 14.723 -6.907 1.00 63.21 H new ATOM 0 HG11 VAL A 20 5.680 15.154 -7.932 1.00 41.41 H new ATOM 0 HG12 VAL A 20 5.747 13.811 -6.765 1.00 41.41 H new ATOM 0 HG13 VAL A 20 5.735 13.472 -8.512 1.00 41.41 H new ATOM 0 HG21 VAL A 20 3.608 15.598 -9.204 1.00 42.22 H new ATOM 0 HG22 VAL A 20 3.578 13.935 -9.835 1.00 42.22 H new ATOM 0 HG23 VAL A 20 2.169 14.581 -8.961 1.00 42.22 H new ATOM 291 N CYS A 21 1.540 12.726 -5.821 1.00 24.24 N ATOM 292 CA CYS A 21 0.151 12.760 -5.381 1.00 73.04 C ATOM 293 C CYS A 21 -0.508 14.082 -5.764 1.00 11.35 C ATOM 294 O CYS A 21 -0.370 15.083 -5.060 1.00 32.34 O ATOM 295 CB CYS A 21 0.067 12.555 -3.868 1.00 22.44 C ATOM 296 SG CYS A 21 -1.600 12.798 -3.175 1.00 72.42 S ATOM 0 H CYS A 21 2.222 12.749 -5.063 1.00 24.24 H new ATOM 0 HA CYS A 21 -0.382 11.950 -5.880 1.00 73.04 H new ATOM 0 HB2 CYS A 21 0.404 11.546 -3.630 1.00 22.44 H new ATOM 0 HB3 CYS A 21 0.756 13.245 -3.380 1.00 22.44 H new ATOM 301 N SER A 22 -1.225 14.078 -6.883 1.00 44.30 N ATOM 302 CA SER A 22 -1.902 15.278 -7.361 1.00 72.22 C ATOM 303 C SER A 22 -3.162 15.552 -6.545 1.00 62.11 C ATOM 304 O SER A 22 -4.200 14.925 -6.756 1.00 21.52 O ATOM 305 CB SER A 22 -2.262 15.131 -8.841 1.00 25.50 C ATOM 306 OG SER A 22 -2.445 16.397 -9.450 1.00 25.02 O ATOM 0 H SER A 22 -1.352 13.258 -7.475 1.00 44.30 H new ATOM 0 HA SER A 22 -1.222 16.121 -7.242 1.00 72.22 H new ATOM 0 HB2 SER A 22 -1.472 14.586 -9.358 1.00 25.50 H new ATOM 0 HB3 SER A 22 -3.173 14.541 -8.940 1.00 25.50 H new ATOM 0 HG SER A 22 -2.355 16.309 -10.422 1.00 25.02 H new ATOM 312 N ARG A 23 -3.062 16.494 -5.613 1.00 22.43 N ATOM 313 CA ARG A 23 -4.192 16.851 -4.763 1.00 63.04 C ATOM 314 C ARG A 23 -5.267 17.577 -5.566 1.00 42.53 C ATOM 315 O ARG A 23 -6.420 17.662 -5.144 1.00 0.34 O ATOM 316 CB ARG A 23 -3.726 17.731 -3.602 1.00 22.42 C ATOM 317 CG ARG A 23 -2.633 17.096 -2.758 1.00 23.15 C ATOM 318 CD ARG A 23 -1.653 18.137 -2.240 1.00 41.52 C ATOM 319 NE ARG A 23 -1.169 17.816 -0.900 1.00 54.21 N ATOM 320 CZ ARG A 23 -0.174 18.463 -0.303 1.00 75.12 C ATOM 321 NH1 ARG A 23 0.439 19.461 -0.924 1.00 71.11 N ATOM 322 NH2 ARG A 23 0.208 18.112 0.918 1.00 65.11 N ATOM 0 H ARG A 23 -2.210 17.024 -5.427 1.00 22.43 H new ATOM 0 HA ARG A 23 -4.620 15.931 -4.364 1.00 63.04 H new ATOM 0 HB2 ARG A 23 -3.363 18.679 -3.999 1.00 22.42 H new ATOM 0 HB3 ARG A 23 -4.580 17.959 -2.964 1.00 22.42 H new ATOM 0 HG2 ARG A 23 -3.082 16.567 -1.917 1.00 23.15 H new ATOM 0 HG3 ARG A 23 -2.098 16.355 -3.352 1.00 23.15 H new ATOM 0 HD2 ARG A 23 -0.807 18.209 -2.923 1.00 41.52 H new ATOM 0 HD3 ARG A 23 -2.136 19.114 -2.226 1.00 41.52 H new ATOM 0 HE ARG A 23 -1.620 17.053 -0.395 1.00 54.21 H new ATOM 0 HH11 ARG A 23 0.147 19.734 -1.862 1.00 71.11 H new ATOM 0 HH12 ARG A 23 1.203 19.956 -0.463 1.00 71.11 H new ATOM 0 HH21 ARG A 23 -0.262 17.345 1.399 1.00 65.11 H new ATOM 0 HH22 ARG A 23 0.972 18.609 1.376 1.00 65.11 H new ATOM 336 N ARG A 24 -4.881 18.100 -6.725 1.00 45.25 N ATOM 337 CA ARG A 24 -5.811 18.821 -7.586 1.00 64.14 C ATOM 338 C ARG A 24 -6.556 17.859 -8.507 1.00 32.03 C ATOM 339 O ARG A 24 -7.769 17.971 -8.688 1.00 32.35 O ATOM 340 CB ARG A 24 -5.064 19.865 -8.419 1.00 22.40 C ATOM 341 CG ARG A 24 -4.726 21.130 -7.648 1.00 44.22 C ATOM 342 CD ARG A 24 -5.675 22.265 -7.997 1.00 15.42 C ATOM 343 NE ARG A 24 -5.000 23.560 -8.009 1.00 0.12 N ATOM 344 CZ ARG A 24 -4.604 24.193 -6.910 1.00 34.11 C ATOM 345 NH1 ARG A 24 -4.815 23.653 -5.718 1.00 33.34 N ATOM 346 NH2 ARG A 24 -3.996 25.368 -7.002 1.00 42.44 N ATOM 0 H ARG A 24 -3.930 18.038 -7.090 1.00 45.25 H new ATOM 0 HA ARG A 24 -6.538 19.326 -6.950 1.00 64.14 H new ATOM 0 HB2 ARG A 24 -4.142 19.423 -8.798 1.00 22.40 H new ATOM 0 HB3 ARG A 24 -5.671 20.129 -9.285 1.00 22.40 H new ATOM 0 HG2 ARG A 24 -4.775 20.929 -6.578 1.00 44.22 H new ATOM 0 HG3 ARG A 24 -3.702 21.430 -7.869 1.00 44.22 H new ATOM 0 HD2 ARG A 24 -6.119 22.079 -8.975 1.00 15.42 H new ATOM 0 HD3 ARG A 24 -6.492 22.289 -7.276 1.00 15.42 H new ATOM 0 HE ARG A 24 -4.823 24.003 -8.911 1.00 0.12 H new ATOM 0 HH11 ARG A 24 -5.282 22.749 -5.643 1.00 33.34 H new ATOM 0 HH12 ARG A 24 -4.510 24.141 -4.876 1.00 33.34 H new ATOM 0 HH21 ARG A 24 -3.832 25.787 -7.917 1.00 42.44 H new ATOM 0 HH22 ARG A 24 -3.693 25.853 -6.157 1.00 42.44 H new ATOM 360 N HIS A 25 -5.822 16.914 -9.087 1.00 14.43 N ATOM 361 CA HIS A 25 -6.414 15.933 -9.989 1.00 32.43 C ATOM 362 C HIS A 25 -7.113 14.826 -9.204 1.00 64.13 C ATOM 363 O HIS A 25 -8.079 14.230 -9.679 1.00 1.35 O ATOM 364 CB HIS A 25 -5.341 15.331 -10.897 1.00 11.13 C ATOM 365 CG HIS A 25 -5.050 16.159 -12.110 1.00 10.50 C ATOM 366 ND1 HIS A 25 -5.712 15.997 -13.309 1.00 24.22 N ATOM 367 CD2 HIS A 25 -4.163 17.163 -12.305 1.00 12.44 C ATOM 368 CE1 HIS A 25 -5.243 16.864 -14.189 1.00 32.51 C ATOM 369 NE2 HIS A 25 -4.303 17.584 -13.604 1.00 62.34 N ATOM 0 H HIS A 25 -4.817 16.807 -8.948 1.00 14.43 H new ATOM 0 HA HIS A 25 -7.156 16.442 -10.604 1.00 32.43 H new ATOM 0 HB2 HIS A 25 -4.422 15.204 -10.325 1.00 11.13 H new ATOM 0 HB3 HIS A 25 -5.660 14.338 -11.213 1.00 11.13 H new ATOM 0 HD1 HIS A 25 -6.449 15.315 -13.488 1.00 24.22 H new ATOM 0 HD2 HIS A 25 -3.473 17.559 -11.574 1.00 12.44 H new ATOM 0 HE1 HIS A 25 -5.572 16.966 -15.212 1.00 32.51 H new ATOM 377 N GLY A 26 -6.616 14.555 -8.001 1.00 45.40 N ATOM 378 CA GLY A 26 -7.204 13.520 -7.171 1.00 45.31 C ATOM 379 C GLY A 26 -6.582 12.159 -7.414 1.00 50.44 C ATOM 380 O GLY A 26 -7.145 11.135 -7.029 1.00 20.24 O ATOM 0 H GLY A 26 -5.817 15.034 -7.586 1.00 45.40 H new ATOM 0 HA2 GLY A 26 -7.084 13.789 -6.121 1.00 45.31 H new ATOM 0 HA3 GLY A 26 -8.275 13.467 -7.366 1.00 45.31 H new ATOM 384 N TRP A 27 -5.420 12.148 -8.057 1.00 1.11 N ATOM 385 CA TRP A 27 -4.722 10.902 -8.353 1.00 34.22 C ATOM 386 C TRP A 27 -3.246 11.158 -8.634 1.00 21.20 C ATOM 387 O TRP A 27 -2.840 12.292 -8.888 1.00 44.11 O ATOM 388 CB TRP A 27 -5.369 10.204 -9.550 1.00 62.45 C ATOM 389 CG TRP A 27 -5.353 11.031 -10.800 1.00 43.01 C ATOM 390 CD1 TRP A 27 -4.252 11.492 -11.464 1.00 3.14 C ATOM 391 CD2 TRP A 27 -6.490 11.497 -11.534 1.00 73.32 C ATOM 392 NE1 TRP A 27 -4.636 12.216 -12.566 1.00 54.51 N ATOM 393 CE2 TRP A 27 -6.004 12.233 -12.632 1.00 55.42 C ATOM 394 CE3 TRP A 27 -7.872 11.361 -11.372 1.00 43.42 C ATOM 395 CZ2 TRP A 27 -6.852 12.832 -13.560 1.00 53.12 C ATOM 396 CZ3 TRP A 27 -8.712 11.956 -12.294 1.00 2.50 C ATOM 397 CH2 TRP A 27 -8.200 12.684 -13.377 1.00 73.41 C ATOM 0 H TRP A 27 -4.941 12.987 -8.383 1.00 1.11 H new ATOM 0 HA TRP A 27 -4.798 10.255 -7.479 1.00 34.22 H new ATOM 0 HB2 TRP A 27 -4.849 9.264 -9.738 1.00 62.45 H new ATOM 0 HB3 TRP A 27 -6.400 9.954 -9.302 1.00 62.45 H new ATOM 0 HD1 TRP A 27 -3.229 11.313 -11.166 1.00 3.14 H new ATOM 0 HE1 TRP A 27 -4.005 12.668 -13.228 1.00 54.51 H new ATOM 0 HE3 TRP A 27 -8.276 10.801 -10.541 1.00 43.42 H new ATOM 0 HZ2 TRP A 27 -6.460 13.394 -14.395 1.00 53.12 H new ATOM 0 HZ3 TRP A 27 -9.781 11.858 -12.178 1.00 2.50 H new ATOM 0 HH2 TRP A 27 -8.883 13.137 -14.081 1.00 73.41 H new ATOM 408 N CYS A 28 -2.447 10.097 -8.587 1.00 45.31 N ATOM 409 CA CYS A 28 -1.014 10.207 -8.837 1.00 14.04 C ATOM 410 C CYS A 28 -0.743 10.594 -10.288 1.00 10.15 C ATOM 411 O CYS A 28 -1.227 9.945 -11.215 1.00 43.54 O ATOM 412 CB CYS A 28 -0.316 8.885 -8.511 1.00 0.33 C ATOM 413 SG CYS A 28 -0.567 8.314 -6.799 1.00 44.21 S ATOM 0 H CYS A 28 -2.767 9.151 -8.378 1.00 45.31 H new ATOM 0 HA CYS A 28 -0.616 10.989 -8.191 1.00 14.04 H new ATOM 0 HB2 CYS A 28 -0.677 8.117 -9.195 1.00 0.33 H new ATOM 0 HB3 CYS A 28 0.753 8.996 -8.692 1.00 0.33 H new ATOM 418 N VAL A 29 0.034 11.656 -10.476 1.00 23.15 N ATOM 419 CA VAL A 29 0.372 12.129 -11.813 1.00 13.34 C ATOM 420 C VAL A 29 1.865 11.987 -12.085 1.00 72.15 C ATOM 421 O VAL A 29 2.666 11.857 -11.160 1.00 35.24 O ATOM 422 CB VAL A 29 -0.036 13.602 -12.006 1.00 73.23 C ATOM 423 CG1 VAL A 29 -1.551 13.742 -12.001 1.00 61.54 C ATOM 424 CG2 VAL A 29 0.591 14.474 -10.930 1.00 3.15 C ATOM 0 H VAL A 29 0.441 12.205 -9.719 1.00 23.15 H new ATOM 0 HA VAL A 29 -0.183 11.510 -12.518 1.00 13.34 H new ATOM 0 HB VAL A 29 0.333 13.939 -12.975 1.00 73.23 H new ATOM 0 HG11 VAL A 29 -1.820 14.789 -12.139 1.00 61.54 H new ATOM 0 HG12 VAL A 29 -1.974 13.149 -12.812 1.00 61.54 H new ATOM 0 HG13 VAL A 29 -1.946 13.388 -11.049 1.00 61.54 H new ATOM 0 HG21 VAL A 29 0.292 15.511 -11.082 1.00 3.15 H new ATOM 0 HG22 VAL A 29 0.254 14.139 -9.949 1.00 3.15 H new ATOM 0 HG23 VAL A 29 1.677 14.398 -10.987 1.00 3.15 H new ATOM 434 N TRP A 30 2.232 12.013 -13.361 1.00 62.14 N ATOM 435 CA TRP A 30 3.631 11.887 -13.757 1.00 14.14 C ATOM 436 C TRP A 30 4.472 13.000 -13.141 1.00 63.35 C ATOM 437 O TRP A 30 4.248 14.180 -13.409 1.00 0.32 O ATOM 438 CB TRP A 30 3.756 11.919 -15.281 1.00 1.04 C ATOM 439 CG TRP A 30 3.216 10.690 -15.947 1.00 22.21 C ATOM 440 CD1 TRP A 30 2.290 10.641 -16.949 1.00 61.35 C ATOM 441 CD2 TRP A 30 3.568 9.333 -15.657 1.00 24.24 C ATOM 442 NE1 TRP A 30 2.045 9.335 -17.300 1.00 23.22 N ATOM 443 CE2 TRP A 30 2.818 8.513 -16.522 1.00 53.30 C ATOM 444 CE3 TRP A 30 4.446 8.730 -14.751 1.00 42.44 C ATOM 445 CZ2 TRP A 30 2.919 7.125 -16.506 1.00 31.30 C ATOM 446 CZ3 TRP A 30 4.545 7.352 -14.737 1.00 3.25 C ATOM 447 CH2 TRP A 30 3.786 6.562 -15.609 1.00 60.45 C ATOM 0 H TRP A 30 1.581 12.120 -14.139 1.00 62.14 H new ATOM 0 HA TRP A 30 4.003 10.930 -13.390 1.00 14.14 H new ATOM 0 HB2 TRP A 30 3.228 12.793 -15.663 1.00 1.04 H new ATOM 0 HB3 TRP A 30 4.806 12.038 -15.550 1.00 1.04 H new ATOM 0 HD1 TRP A 30 1.819 11.502 -17.400 1.00 61.35 H new ATOM 0 HE1 TRP A 30 1.394 9.027 -18.022 1.00 23.22 H new ATOM 0 HE3 TRP A 30 5.036 9.331 -14.074 1.00 42.44 H new ATOM 0 HZ2 TRP A 30 2.334 6.514 -17.177 1.00 31.30 H new ATOM 0 HZ3 TRP A 30 5.220 6.876 -14.041 1.00 3.25 H new ATOM 0 HH2 TRP A 30 3.887 5.487 -15.573 1.00 60.45 H new ATOM 458 N ASP A 31 5.441 12.616 -12.317 1.00 71.03 N ATOM 459 CA ASP A 31 6.317 13.582 -11.665 1.00 43.12 C ATOM 460 C ASP A 31 7.283 14.204 -12.669 1.00 51.11 C ATOM 461 O ASP A 31 8.216 13.551 -13.135 1.00 1.54 O ATOM 462 CB ASP A 31 7.099 12.911 -10.535 1.00 4.43 C ATOM 463 CG ASP A 31 7.800 13.915 -9.641 1.00 3.43 C ATOM 464 OD1 ASP A 31 7.577 15.131 -9.823 1.00 74.42 O ATOM 465 OD2 ASP A 31 8.572 13.486 -8.758 1.00 71.10 O ATOM 0 H ASP A 31 5.639 11.643 -12.085 1.00 71.03 H new ATOM 0 HA ASP A 31 5.696 14.374 -11.247 1.00 43.12 H new ATOM 0 HB2 ASP A 31 6.418 12.307 -9.935 1.00 4.43 H new ATOM 0 HB3 ASP A 31 7.837 12.231 -10.961 1.00 4.43 H new ATOM 470 N GLY A 32 7.051 15.471 -12.999 1.00 53.04 N ATOM 471 CA GLY A 32 7.907 16.160 -13.947 1.00 63.40 C ATOM 472 C GLY A 32 7.120 16.868 -15.032 1.00 23.03 C ATOM 473 O GLY A 32 7.414 18.014 -15.375 1.00 72.45 O ATOM 0 H GLY A 32 6.285 16.033 -12.627 1.00 53.04 H new ATOM 0 HA2 GLY A 32 8.521 16.887 -13.415 1.00 63.40 H new ATOM 0 HA3 GLY A 32 8.587 15.442 -14.406 1.00 63.40 H new ATOM 477 N THR A 33 6.117 16.185 -15.575 1.00 3.11 N ATOM 478 CA THR A 33 5.287 16.755 -16.629 1.00 24.41 C ATOM 479 C THR A 33 3.813 16.727 -16.243 1.00 51.12 C ATOM 480 O THR A 33 2.935 16.829 -17.100 1.00 73.30 O ATOM 481 CB THR A 33 5.472 16.000 -17.959 1.00 45.21 C ATOM 482 OG1 THR A 33 4.707 16.632 -18.991 1.00 42.03 O ATOM 483 CG2 THR A 33 5.045 14.547 -17.821 1.00 34.10 C ATOM 0 H THR A 33 5.860 15.236 -15.302 1.00 3.11 H new ATOM 0 HA THR A 33 5.606 17.789 -16.759 1.00 24.41 H new ATOM 0 HB THR A 33 6.529 16.027 -18.223 1.00 45.21 H new ATOM 0 HG1 THR A 33 3.788 16.768 -18.680 1.00 42.03 H new ATOM 0 HG21 THR A 33 5.185 14.035 -18.773 1.00 34.10 H new ATOM 0 HG22 THR A 33 5.650 14.061 -17.055 1.00 34.10 H new ATOM 0 HG23 THR A 33 3.994 14.502 -17.536 1.00 34.10 H new