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= -0.0857 USER MOD Set 1.2: A 25 HIS : no HE2:sc= 0.206 K(o=0.12,f=-0.85) USER MOD Single : A 1 GLU N :NH3+ -134:sc=0.000251 (180deg=-0.281) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 GLN :FLIP amide:sc= -0.149 F(o=-2.2,f=-0.15) 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 X(o=0,f=-0.0098) USER MOD Single : A 33 THR OG1 : rot -41:sc= -0.656 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 1.329 0.000 0.000 1.00 4.00 N ATOM 2 CA GLU A 1 2.093 -0.001 -1.242 1.00 74.25 C ATOM 3 C GLU A 1 1.869 1.293 -2.020 1.00 21.04 C ATOM 4 O GLU A 1 0.864 1.979 -1.830 1.00 22.12 O ATOM 5 CB GLU A 1 1.701 -1.202 -2.106 1.00 51.24 C ATOM 6 CG GLU A 1 1.918 -2.541 -1.422 1.00 43.11 C ATOM 7 CD GLU A 1 1.599 -3.716 -2.325 1.00 73.32 C ATOM 8 OE1 GLU A 1 2.427 -4.032 -3.204 1.00 60.15 O ATOM 9 OE2 GLU A 1 0.519 -4.321 -2.152 1.00 4.52 O ATOM 0 H1 GLU A 1 1.936 -0.322 0.781 1.00 4.00 H new ATOM 0 H2 GLU A 1 0.991 0.963 0.199 1.00 4.00 H new ATOM 0 H3 GLU A 1 0.515 -0.641 -0.093 1.00 4.00 H new ATOM 0 HA GLU A 1 3.151 -0.074 -0.988 1.00 74.25 H new ATOM 0 HB2 GLU A 1 0.651 -1.112 -2.384 1.00 51.24 H new ATOM 0 HB3 GLU A 1 2.278 -1.178 -3.030 1.00 51.24 H new ATOM 0 HG2 GLU A 1 2.954 -2.612 -1.092 1.00 43.11 H new ATOM 0 HG3 GLU A 1 1.295 -2.594 -0.529 1.00 43.11 H new ATOM 16 N CYS A 2 2.813 1.621 -2.895 1.00 4.10 N ATOM 17 CA CYS A 2 2.722 2.833 -3.701 1.00 22.52 C ATOM 18 C CYS A 2 1.738 2.647 -4.852 1.00 13.30 C ATOM 19 O CYS A 2 1.572 1.542 -5.369 1.00 44.42 O ATOM 20 CB CYS A 2 4.100 3.210 -4.249 1.00 54.41 C ATOM 21 SG CYS A 2 4.700 2.112 -5.572 1.00 61.33 S ATOM 0 H CYS A 2 3.651 1.064 -3.064 1.00 4.10 H new ATOM 0 HA CYS A 2 2.359 3.639 -3.063 1.00 22.52 H new ATOM 0 HB2 CYS A 2 4.061 4.231 -4.629 1.00 54.41 H new ATOM 0 HB3 CYS A 2 4.819 3.201 -3.430 1.00 54.41 H new ATOM 26 N ARG A 3 1.087 3.736 -5.248 1.00 10.43 N ATOM 27 CA ARG A 3 0.118 3.694 -6.337 1.00 4.34 C ATOM 28 C ARG A 3 0.753 4.151 -7.647 1.00 0.52 C ATOM 29 O ARG A 3 1.763 4.855 -7.647 1.00 3.24 O ATOM 30 CB ARG A 3 -1.089 4.574 -6.008 1.00 1.41 C ATOM 31 CG ARG A 3 -1.753 4.228 -4.685 1.00 50.23 C ATOM 32 CD ARG A 3 -3.206 3.825 -4.880 1.00 72.13 C ATOM 33 NE ARG A 3 -3.764 3.195 -3.687 1.00 14.23 N ATOM 34 CZ ARG A 3 -3.424 1.981 -3.269 1.00 2.23 C ATOM 35 NH1 ARG A 3 -2.531 1.270 -3.944 1.00 14.10 N ATOM 36 NH2 ARG A 3 -3.976 1.476 -2.173 1.00 2.42 N ATOM 0 H ARG A 3 1.213 4.658 -4.831 1.00 10.43 H new ATOM 0 HA ARG A 3 -0.215 2.663 -6.455 1.00 4.34 H new ATOM 0 HB2 ARG A 3 -0.772 5.617 -5.984 1.00 1.41 H new ATOM 0 HB3 ARG A 3 -1.823 4.483 -6.808 1.00 1.41 H new ATOM 0 HG2 ARG A 3 -1.210 3.414 -4.206 1.00 50.23 H new ATOM 0 HG3 ARG A 3 -1.699 5.085 -4.014 1.00 50.23 H new ATOM 0 HD2 ARG A 3 -3.796 4.706 -5.134 1.00 72.13 H new ATOM 0 HD3 ARG A 3 -3.281 3.137 -5.722 1.00 72.13 H new ATOM 0 HE ARG A 3 -4.453 3.716 -3.145 1.00 14.23 H new ATOM 0 HH11 ARG A 3 -2.104 1.655 -4.786 1.00 14.10 H new ATOM 0 HH12 ARG A 3 -2.272 0.338 -3.621 1.00 14.10 H new ATOM 0 HH21 ARG A 3 -4.662 2.020 -1.650 1.00 2.42 H new ATOM 0 HH22 ARG A 3 -3.714 0.544 -1.853 1.00 2.42 H new ATOM 50 N TYR A 4 0.154 3.746 -8.761 1.00 41.40 N ATOM 51 CA TYR A 4 0.662 4.112 -10.078 1.00 62.30 C ATOM 52 C TYR A 4 -0.146 5.260 -10.675 1.00 34.43 C ATOM 53 O TYR A 4 -1.003 5.841 -10.009 1.00 52.43 O ATOM 54 CB TYR A 4 0.623 2.904 -11.016 1.00 31.01 C ATOM 55 CG TYR A 4 -0.758 2.310 -11.180 1.00 64.35 C ATOM 56 CD1 TYR A 4 -1.215 1.318 -10.321 1.00 54.32 C ATOM 57 CD2 TYR A 4 -1.604 2.739 -12.195 1.00 62.34 C ATOM 58 CE1 TYR A 4 -2.476 0.772 -10.468 1.00 63.20 C ATOM 59 CE2 TYR A 4 -2.866 2.199 -12.349 1.00 11.02 C ATOM 60 CZ TYR A 4 -3.297 1.216 -11.483 1.00 34.21 C ATOM 61 OH TYR A 4 -4.554 0.675 -11.633 1.00 63.33 O ATOM 0 H TYR A 4 -0.684 3.164 -8.779 1.00 41.40 H new ATOM 0 HA TYR A 4 1.695 4.441 -9.962 1.00 62.30 H new ATOM 0 HB2 TYR A 4 1.000 3.202 -11.994 1.00 31.01 H new ATOM 0 HB3 TYR A 4 1.297 2.137 -10.635 1.00 31.01 H new ATOM 0 HD1 TYR A 4 -0.574 0.968 -9.525 1.00 54.32 H new ATOM 0 HD2 TYR A 4 -1.269 3.508 -12.875 1.00 62.34 H new ATOM 0 HE1 TYR A 4 -2.817 0.002 -9.792 1.00 63.20 H new ATOM 0 HE2 TYR A 4 -3.511 2.545 -13.143 1.00 11.02 H new ATOM 0 HH TYR A 4 -5.004 1.098 -12.394 1.00 63.33 H new ATOM 71 N TRP A 5 0.132 5.579 -11.933 1.00 64.12 N ATOM 72 CA TRP A 5 -0.569 6.657 -12.621 1.00 61.14 C ATOM 73 C TRP A 5 -2.079 6.498 -12.485 1.00 11.12 C ATOM 74 O TRP A 5 -2.617 5.404 -12.659 1.00 25.51 O ATOM 75 CB TRP A 5 -0.178 6.685 -14.100 1.00 32.20 C ATOM 76 CG TRP A 5 -0.459 7.999 -14.764 1.00 21.02 C ATOM 77 CD1 TRP A 5 -0.128 9.240 -14.298 1.00 71.52 C ATOM 78 CD2 TRP A 5 -1.130 8.202 -16.012 1.00 44.42 C ATOM 79 NE1 TRP A 5 -0.553 10.202 -15.182 1.00 41.01 N ATOM 80 CE2 TRP A 5 -1.169 9.592 -16.242 1.00 73.42 C ATOM 81 CE3 TRP A 5 -1.699 7.347 -16.959 1.00 65.41 C ATOM 82 CZ2 TRP A 5 -1.757 10.141 -17.379 1.00 5.23 C ATOM 83 CZ3 TRP A 5 -2.281 7.894 -18.086 1.00 72.44 C ATOM 84 CH2 TRP A 5 -2.306 9.280 -18.289 1.00 70.11 C ATOM 0 H TRP A 5 0.838 5.107 -12.498 1.00 64.12 H new ATOM 0 HA TRP A 5 -0.278 7.600 -12.158 1.00 61.14 H new ATOM 0 HB2 TRP A 5 0.884 6.460 -14.192 1.00 32.20 H new ATOM 0 HB3 TRP A 5 -0.718 5.897 -14.626 1.00 32.20 H new ATOM 0 HD1 TRP A 5 0.391 9.436 -13.371 1.00 71.52 H new ATOM 0 HE1 TRP A 5 -0.430 11.208 -15.067 1.00 41.01 H new ATOM 0 HE3 TRP A 5 -1.684 6.277 -16.813 1.00 65.41 H new ATOM 0 HZ2 TRP A 5 -1.779 11.209 -17.537 1.00 5.23 H new ATOM 0 HZ3 TRP A 5 -2.725 7.242 -18.824 1.00 72.44 H new ATOM 0 HH2 TRP A 5 -2.768 9.676 -19.181 1.00 70.11 H new ATOM 95 N LEU A 6 -2.759 7.596 -12.173 1.00 31.32 N ATOM 96 CA LEU A 6 -4.209 7.578 -12.013 1.00 71.02 C ATOM 97 C LEU A 6 -4.628 6.561 -10.956 1.00 52.22 C ATOM 98 O LEU A 6 -5.754 6.065 -10.969 1.00 63.14 O ATOM 99 CB LEU A 6 -4.885 7.253 -13.346 1.00 63.34 C ATOM 100 CG LEU A 6 -4.330 7.976 -14.574 1.00 51.01 C ATOM 101 CD1 LEU A 6 -5.218 7.731 -15.784 1.00 41.33 C ATOM 102 CD2 LEU A 6 -4.198 9.467 -14.300 1.00 41.11 C ATOM 0 H LEU A 6 -2.330 8.510 -12.026 1.00 31.32 H new ATOM 0 HA LEU A 6 -4.526 8.568 -11.684 1.00 71.02 H new ATOM 0 HB2 LEU A 6 -4.809 6.179 -13.517 1.00 63.34 H new ATOM 0 HB3 LEU A 6 -5.946 7.488 -13.259 1.00 63.34 H new ATOM 0 HG LEU A 6 -3.339 7.577 -14.790 1.00 51.01 H new ATOM 0 HD11 LEU A 6 -4.808 8.253 -16.648 1.00 41.33 H new ATOM 0 HD12 LEU A 6 -5.262 6.662 -15.993 1.00 41.33 H new ATOM 0 HD13 LEU A 6 -6.222 8.102 -15.579 1.00 41.33 H new ATOM 0 HD21 LEU A 6 -3.802 9.966 -15.184 1.00 41.11 H new ATOM 0 HD22 LEU A 6 -5.177 9.881 -14.058 1.00 41.11 H new ATOM 0 HD23 LEU A 6 -3.521 9.624 -13.461 1.00 41.11 H new ATOM 114 N GLY A 7 -3.714 6.257 -10.039 1.00 53.14 N ATOM 115 CA GLY A 7 -4.009 5.303 -8.987 1.00 23.25 C ATOM 116 C GLY A 7 -4.975 5.855 -7.957 1.00 62.12 C ATOM 117 O GLY A 7 -5.823 5.130 -7.440 1.00 32.51 O ATOM 0 H GLY A 7 -2.775 6.655 -10.006 1.00 53.14 H new ATOM 0 HA2 GLY A 7 -4.430 4.399 -9.428 1.00 23.25 H new ATOM 0 HA3 GLY A 7 -3.082 5.014 -8.492 1.00 23.25 H new ATOM 121 N GLY A 8 -4.845 7.144 -7.657 1.00 72.23 N ATOM 122 CA GLY A 8 -5.719 7.770 -6.683 1.00 11.23 C ATOM 123 C GLY A 8 -5.077 7.880 -5.314 1.00 20.51 C ATOM 124 O GLY A 8 -5.292 7.030 -4.449 1.00 71.43 O ATOM 0 H GLY A 8 -4.150 7.765 -8.071 1.00 72.23 H new ATOM 0 HA2 GLY A 8 -5.994 8.765 -7.033 1.00 11.23 H new ATOM 0 HA3 GLY A 8 -6.641 7.194 -6.603 1.00 11.23 H new ATOM 128 N CYS A 9 -4.285 8.928 -5.116 1.00 23.32 N ATOM 129 CA CYS A 9 -3.607 9.145 -3.844 1.00 23.14 C ATOM 130 C CYS A 9 -4.562 9.740 -2.813 1.00 2.01 C ATOM 131 O CYS A 9 -5.766 9.836 -3.050 1.00 1.21 O ATOM 132 CB CYS A 9 -2.404 10.071 -4.034 1.00 64.54 C ATOM 133 SG CYS A 9 -2.846 11.795 -4.422 1.00 60.42 S ATOM 0 H CYS A 9 -4.097 9.641 -5.821 1.00 23.32 H new ATOM 0 HA CYS A 9 -3.259 8.179 -3.477 1.00 23.14 H new ATOM 0 HB2 CYS A 9 -1.802 10.057 -3.126 1.00 64.54 H new ATOM 0 HB3 CYS A 9 -1.780 9.678 -4.836 1.00 64.54 H new ATOM 138 N SER A 10 -4.015 10.138 -1.668 1.00 54.15 N ATOM 139 CA SER A 10 -4.819 10.721 -0.600 1.00 24.31 C ATOM 140 C SER A 10 -3.953 11.563 0.332 1.00 14.43 C ATOM 141 O SER A 10 -2.791 11.841 0.037 1.00 74.23 O ATOM 142 CB SER A 10 -5.523 9.620 0.196 1.00 63.13 C ATOM 143 OG SER A 10 -6.911 9.881 0.309 1.00 1.23 O ATOM 0 H SER A 10 -3.020 10.067 -1.457 1.00 54.15 H new ATOM 0 HA SER A 10 -5.570 11.368 -1.054 1.00 24.31 H new ATOM 0 HB2 SER A 10 -5.369 8.658 -0.293 1.00 63.13 H new ATOM 0 HB3 SER A 10 -5.081 9.546 1.190 1.00 63.13 H new ATOM 0 HG SER A 10 -7.338 9.162 0.820 1.00 1.23 H new ATOM 149 N ALA A 11 -4.529 11.967 1.460 1.00 54.52 N ATOM 150 CA ALA A 11 -3.812 12.777 2.437 1.00 63.41 C ATOM 151 C ALA A 11 -2.780 11.943 3.188 1.00 24.34 C ATOM 152 O ALA A 11 -1.817 12.476 3.738 1.00 42.34 O ATOM 153 CB ALA A 11 -4.789 13.415 3.413 1.00 43.52 C ATOM 0 H ALA A 11 -5.490 11.746 1.720 1.00 54.52 H new ATOM 0 HA ALA A 11 -3.284 13.566 1.901 1.00 63.41 H new ATOM 0 HB1 ALA A 11 -4.239 14.017 4.137 1.00 43.52 H new ATOM 0 HB2 ALA A 11 -5.486 14.051 2.867 1.00 43.52 H new ATOM 0 HB3 ALA A 11 -5.343 12.635 3.936 1.00 43.52 H new ATOM 159 N GLY A 12 -2.988 10.630 3.209 1.00 22.50 N ATOM 160 CA GLY A 12 -2.067 9.743 3.897 1.00 53.31 C ATOM 161 C GLY A 12 -1.545 8.639 2.999 1.00 41.51 C ATOM 162 O GLY A 12 -1.077 7.609 3.481 1.00 24.31 O ATOM 0 H GLY A 12 -3.778 10.164 2.762 1.00 22.50 H new ATOM 0 HA2 GLY A 12 -1.227 10.323 4.280 1.00 53.31 H new ATOM 0 HA3 GLY A 12 -2.568 9.300 4.758 1.00 53.31 H new ATOM 166 N GLN A 13 -1.627 8.855 1.690 1.00 41.10 N ATOM 167 CA GLN A 13 -1.160 7.868 0.723 1.00 15.31 C ATOM 168 C GLN A 13 0.101 8.353 0.016 1.00 11.01 C ATOM 169 O GLN A 13 0.555 9.477 0.233 1.00 55.34 O ATOM 170 CB GLN A 13 -2.254 7.574 -0.305 1.00 33.22 C ATOM 171 CG GLN A 13 -3.034 6.301 -0.016 1.00 0.22 C ATOM 172 CD GLN A 13 -3.924 5.887 -1.171 1.00 65.43 C ATOM 173 OE1 GLN A 13 -3.347 5.809 -2.365 1.00 54.54 O flip ATOM 174 NE2 GLN A 13 -5.116 5.638 -0.993 1.00 4.52 N flip ATOM 0 H GLN A 13 -2.012 9.704 1.275 1.00 41.10 H new ATOM 0 HA GLN A 13 -0.922 6.951 1.263 1.00 15.31 H new ATOM 0 HB2 GLN A 13 -2.946 8.415 -0.337 1.00 33.22 H new ATOM 0 HB3 GLN A 13 -1.801 7.496 -1.293 1.00 33.22 H new ATOM 0 HG2 GLN A 13 -2.336 5.494 0.207 1.00 0.22 H new ATOM 0 HG3 GLN A 13 -3.645 6.448 0.874 1.00 0.22 H new ATOM 0 HE21 GLN A 13 -5.518 5.711 -0.058 1.00 4.52 H new ATOM 0 HE22 GLN A 13 -5.702 5.359 -1.780 1.00 4.52 H new ATOM 183 N THR A 14 0.665 7.497 -0.831 1.00 12.31 N ATOM 184 CA THR A 14 1.875 7.837 -1.569 1.00 13.33 C ATOM 185 C THR A 14 1.789 7.361 -3.014 1.00 41.44 C ATOM 186 O THR A 14 0.908 6.578 -3.370 1.00 0.02 O ATOM 187 CB THR A 14 3.125 7.223 -0.911 1.00 50.12 C ATOM 188 OG1 THR A 14 2.923 7.095 0.501 1.00 71.44 O ATOM 189 CG2 THR A 14 4.353 8.081 -1.177 1.00 12.12 C ATOM 0 H THR A 14 0.303 6.563 -1.023 1.00 12.31 H new ATOM 0 HA THR A 14 1.961 8.923 -1.552 1.00 13.33 H new ATOM 0 HB THR A 14 3.289 6.237 -1.345 1.00 50.12 H new ATOM 0 HG1 THR A 14 3.722 6.702 0.911 1.00 71.44 H new ATOM 0 HG21 THR A 14 5.223 7.628 -0.703 1.00 12.12 H new ATOM 0 HG22 THR A 14 4.521 8.152 -2.252 1.00 12.12 H new ATOM 0 HG23 THR A 14 4.195 9.079 -0.768 1.00 12.12 H new ATOM 197 N CYS A 15 2.710 7.839 -3.845 1.00 20.30 N ATOM 198 CA CYS A 15 2.739 7.462 -5.253 1.00 64.01 C ATOM 199 C CYS A 15 4.094 6.867 -5.629 1.00 14.40 C ATOM 200 O CYS A 15 5.137 7.331 -5.168 1.00 21.22 O ATOM 201 CB CYS A 15 2.441 8.677 -6.134 1.00 22.11 C ATOM 202 SG CYS A 15 0.788 9.396 -5.874 1.00 32.11 S ATOM 0 H CYS A 15 3.446 8.488 -3.567 1.00 20.30 H new ATOM 0 HA CYS A 15 1.971 6.706 -5.417 1.00 64.01 H new ATOM 0 HB2 CYS A 15 3.193 9.443 -5.944 1.00 22.11 H new ATOM 0 HB3 CYS A 15 2.539 8.387 -7.180 1.00 22.11 H new ATOM 207 N CYS A 16 4.069 5.839 -6.470 1.00 30.44 N ATOM 208 CA CYS A 16 5.293 5.180 -6.908 1.00 60.54 C ATOM 209 C CYS A 16 6.278 6.191 -7.487 1.00 41.10 C ATOM 210 O CYS A 16 5.960 7.371 -7.633 1.00 55.45 O ATOM 211 CB CYS A 16 4.974 4.107 -7.952 1.00 51.52 C ATOM 212 SG CYS A 16 3.979 2.721 -7.314 1.00 24.01 S ATOM 0 H CYS A 16 3.214 5.444 -6.862 1.00 30.44 H new ATOM 0 HA CYS A 16 5.752 4.708 -6.040 1.00 60.54 H new ATOM 0 HB2 CYS A 16 4.442 4.570 -8.783 1.00 51.52 H new ATOM 0 HB3 CYS A 16 5.909 3.715 -8.352 1.00 51.52 H new ATOM 217 N LYS A 17 7.477 5.721 -7.815 1.00 33.52 N ATOM 218 CA LYS A 17 8.509 6.582 -8.379 1.00 63.40 C ATOM 219 C LYS A 17 8.050 7.187 -9.702 1.00 11.15 C ATOM 220 O LYS A 17 7.173 6.643 -10.374 1.00 24.22 O ATOM 221 CB LYS A 17 9.803 5.791 -8.590 1.00 35.02 C ATOM 222 CG LYS A 17 11.052 6.654 -8.574 1.00 63.15 C ATOM 223 CD LYS A 17 11.990 6.257 -7.446 1.00 40.35 C ATOM 224 CE LYS A 17 12.621 7.477 -6.791 1.00 72.53 C ATOM 225 NZ LYS A 17 12.898 7.249 -5.346 1.00 72.50 N ATOM 0 H LYS A 17 7.758 4.747 -7.700 1.00 33.52 H new ATOM 0 HA LYS A 17 8.696 7.392 -7.674 1.00 63.40 H new ATOM 0 HB2 LYS A 17 9.886 5.032 -7.812 1.00 35.02 H new ATOM 0 HB3 LYS A 17 9.747 5.266 -9.543 1.00 35.02 H new ATOM 0 HG2 LYS A 17 11.570 6.563 -9.528 1.00 63.15 H new ATOM 0 HG3 LYS A 17 10.770 7.701 -8.463 1.00 63.15 H new ATOM 0 HD2 LYS A 17 11.440 5.685 -6.699 1.00 40.35 H new ATOM 0 HD3 LYS A 17 12.773 5.605 -7.834 1.00 40.35 H new ATOM 0 HE2 LYS A 17 13.550 7.725 -7.304 1.00 72.53 H new ATOM 0 HE3 LYS A 17 11.957 8.334 -6.903 1.00 72.53 H new ATOM 0 HZ1 LYS A 17 13.327 8.103 -4.936 1.00 72.50 H new ATOM 0 HZ2 LYS A 17 12.008 7.037 -4.851 1.00 72.50 H new ATOM 0 HZ3 LYS A 17 13.552 6.448 -5.240 1.00 72.50 H new ATOM 239 N HIS A 18 8.648 8.316 -10.070 1.00 61.51 N ATOM 240 CA HIS A 18 8.301 8.994 -11.314 1.00 24.30 C ATOM 241 C HIS A 18 6.843 9.442 -11.300 1.00 41.01 C ATOM 242 O HIS A 18 6.246 9.680 -12.351 1.00 11.43 O ATOM 243 CB HIS A 18 8.553 8.073 -12.509 1.00 13.14 C ATOM 244 CG HIS A 18 9.865 8.317 -13.187 1.00 45.11 C ATOM 245 ND1 HIS A 18 9.984 8.523 -14.545 1.00 52.14 N ATOM 246 CD2 HIS A 18 11.121 8.389 -12.686 1.00 51.23 C ATOM 247 CE1 HIS A 18 11.255 8.710 -14.851 1.00 64.50 C ATOM 248 NE2 HIS A 18 11.966 8.634 -13.740 1.00 64.44 N ATOM 0 H HIS A 18 9.375 8.780 -9.525 1.00 61.51 H new ATOM 0 HA HIS A 18 8.933 9.877 -11.406 1.00 24.30 H new ATOM 0 HB2 HIS A 18 8.514 7.037 -12.173 1.00 13.14 H new ATOM 0 HB3 HIS A 18 7.749 8.203 -13.234 1.00 13.14 H new ATOM 0 HD2 HIS A 18 11.405 8.275 -11.650 1.00 51.23 H new ATOM 0 HE1 HIS A 18 11.646 8.894 -15.841 1.00 64.50 H new ATOM 0 HE2 HIS A 18 12.978 8.740 -13.676 1.00 64.44 H new ATOM 256 N LEU A 19 6.275 9.554 -10.104 1.00 42.15 N ATOM 257 CA LEU A 19 4.886 9.973 -9.954 1.00 10.25 C ATOM 258 C LEU A 19 4.719 10.878 -8.737 1.00 43.10 C ATOM 259 O LEU A 19 5.530 10.847 -7.811 1.00 43.23 O ATOM 260 CB LEU A 19 3.975 8.751 -9.823 1.00 3.11 C ATOM 261 CG LEU A 19 3.993 7.773 -10.998 1.00 35.42 C ATOM 262 CD1 LEU A 19 3.743 6.353 -10.514 1.00 21.34 C ATOM 263 CD2 LEU A 19 2.958 8.172 -12.040 1.00 0.11 C ATOM 0 H LEU A 19 6.755 9.361 -9.225 1.00 42.15 H new ATOM 0 HA LEU A 19 4.604 10.535 -10.844 1.00 10.25 H new ATOM 0 HB2 LEU A 19 4.255 8.209 -8.920 1.00 3.11 H new ATOM 0 HB3 LEU A 19 2.952 9.099 -9.681 1.00 3.11 H new ATOM 0 HG LEU A 19 4.979 7.810 -11.461 1.00 35.42 H new ATOM 0 HD11 LEU A 19 3.759 5.671 -11.364 1.00 21.34 H new ATOM 0 HD12 LEU A 19 4.520 6.068 -9.805 1.00 21.34 H new ATOM 0 HD13 LEU A 19 2.770 6.301 -10.026 1.00 21.34 H new ATOM 0 HD21 LEU A 19 2.985 7.465 -12.869 1.00 0.11 H new ATOM 0 HD22 LEU A 19 1.966 8.164 -11.589 1.00 0.11 H new ATOM 0 HD23 LEU A 19 3.181 9.173 -12.410 1.00 0.11 H new ATOM 275 N VAL A 20 3.661 11.682 -8.745 1.00 10.43 N ATOM 276 CA VAL A 20 3.385 12.594 -7.641 1.00 25.15 C ATOM 277 C VAL A 20 1.897 12.623 -7.310 1.00 64.02 C ATOM 278 O VAL A 20 1.051 12.547 -8.201 1.00 72.40 O ATOM 279 CB VAL A 20 3.857 14.024 -7.963 1.00 13.42 C ATOM 280 CG1 VAL A 20 5.376 14.090 -8.003 1.00 12.11 C ATOM 281 CG2 VAL A 20 3.259 14.498 -9.279 1.00 64.34 C ATOM 0 H VAL A 20 2.981 11.721 -9.504 1.00 10.43 H new ATOM 0 HA VAL A 20 3.938 12.223 -6.778 1.00 25.15 H new ATOM 0 HB VAL A 20 3.510 14.689 -7.172 1.00 13.42 H new ATOM 0 HG11 VAL A 20 5.690 15.108 -8.232 1.00 12.11 H new ATOM 0 HG12 VAL A 20 5.779 13.795 -7.034 1.00 12.11 H new ATOM 0 HG13 VAL A 20 5.749 13.414 -8.772 1.00 12.11 H new ATOM 0 HG21 VAL A 20 3.603 15.510 -9.491 1.00 64.34 H new ATOM 0 HG22 VAL A 20 3.574 13.832 -10.082 1.00 64.34 H new ATOM 0 HG23 VAL A 20 2.171 14.492 -9.208 1.00 64.34 H new ATOM 291 N CYS A 21 1.585 12.734 -6.024 1.00 12.55 N ATOM 292 CA CYS A 21 0.199 12.774 -5.574 1.00 33.05 C ATOM 293 C CYS A 21 -0.469 14.084 -5.983 1.00 20.31 C ATOM 294 O CYS A 21 -0.351 15.095 -5.292 1.00 4.44 O ATOM 295 CB CYS A 21 0.129 12.606 -4.054 1.00 53.24 C ATOM 296 SG CYS A 21 -1.535 12.856 -3.355 1.00 24.24 S ATOM 0 H CYS A 21 2.274 12.798 -5.274 1.00 12.55 H new ATOM 0 HA CYS A 21 -0.335 11.951 -6.049 1.00 33.05 H new ATOM 0 HB2 CYS A 21 0.475 11.606 -3.793 1.00 53.24 H new ATOM 0 HB3 CYS A 21 0.817 13.312 -3.589 1.00 53.24 H new ATOM 301 N SER A 22 -1.171 14.056 -7.111 1.00 40.22 N ATOM 302 CA SER A 22 -1.855 15.241 -7.615 1.00 42.51 C ATOM 303 C SER A 22 -3.104 15.539 -6.792 1.00 35.22 C ATOM 304 O SER A 22 -4.139 14.892 -6.958 1.00 23.25 O ATOM 305 CB SER A 22 -2.232 15.052 -9.086 1.00 12.04 C ATOM 306 OG SER A 22 -2.431 16.300 -9.726 1.00 42.40 O ATOM 0 H SER A 22 -1.281 13.226 -7.693 1.00 40.22 H new ATOM 0 HA SER A 22 -1.174 16.087 -7.528 1.00 42.51 H new ATOM 0 HB2 SER A 22 -1.445 14.499 -9.598 1.00 12.04 H new ATOM 0 HB3 SER A 22 -3.140 14.454 -9.158 1.00 12.04 H new ATOM 0 HG SER A 22 -2.352 16.186 -10.696 1.00 42.40 H new ATOM 312 N ARG A 23 -3.000 16.522 -5.904 1.00 13.20 N ATOM 313 CA ARG A 23 -4.121 16.905 -5.053 1.00 44.44 C ATOM 314 C ARG A 23 -5.216 17.584 -5.870 1.00 53.03 C ATOM 315 O ARG A 23 -6.373 17.639 -5.451 1.00 44.04 O ATOM 316 CB ARG A 23 -3.646 17.841 -3.940 1.00 13.02 C ATOM 317 CG ARG A 23 -2.708 17.177 -2.945 1.00 51.41 C ATOM 318 CD ARG A 23 -2.226 18.162 -1.891 1.00 51.24 C ATOM 319 NE ARG A 23 -1.419 17.512 -0.862 1.00 74.34 N ATOM 320 CZ ARG A 23 -0.649 18.172 -0.006 1.00 3.53 C ATOM 321 NH1 ARG A 23 -0.581 19.496 -0.054 1.00 61.35 N ATOM 322 NH2 ARG A 23 0.056 17.510 0.903 1.00 72.45 N ATOM 0 H ARG A 23 -2.151 17.068 -5.755 1.00 13.20 H new ATOM 0 HA ARG A 23 -4.533 16.000 -4.607 1.00 44.44 H new ATOM 0 HB2 ARG A 23 -3.141 18.697 -4.388 1.00 13.02 H new ATOM 0 HB3 ARG A 23 -4.514 18.227 -3.406 1.00 13.02 H new ATOM 0 HG2 ARG A 23 -3.219 16.345 -2.460 1.00 51.41 H new ATOM 0 HG3 ARG A 23 -1.851 16.760 -3.474 1.00 51.41 H new ATOM 0 HD2 ARG A 23 -1.640 18.947 -2.369 1.00 51.24 H new ATOM 0 HD3 ARG A 23 -3.086 18.645 -1.426 1.00 51.24 H new ATOM 0 HE ARG A 23 -1.449 16.494 -0.798 1.00 74.34 H new ATOM 0 HH11 ARG A 23 -1.121 20.010 -0.750 1.00 61.35 H new ATOM 0 HH12 ARG A 23 0.012 20.000 0.605 1.00 61.35 H new ATOM 0 HH21 ARG A 23 0.007 16.492 0.945 1.00 72.45 H new ATOM 0 HH22 ARG A 23 0.647 18.019 1.560 1.00 72.45 H new ATOM 336 N ARG A 24 -4.844 18.100 -7.037 1.00 62.42 N ATOM 337 CA ARG A 24 -5.794 18.776 -7.912 1.00 31.02 C ATOM 338 C ARG A 24 -6.539 17.771 -8.785 1.00 54.14 C ATOM 339 O ARG A 24 -7.761 17.839 -8.924 1.00 51.12 O ATOM 340 CB ARG A 24 -5.072 19.797 -8.793 1.00 24.21 C ATOM 341 CG ARG A 24 -4.812 21.124 -8.099 1.00 44.04 C ATOM 342 CD ARG A 24 -5.998 22.066 -8.237 1.00 24.04 C ATOM 343 NE ARG A 24 -6.626 22.346 -6.948 1.00 72.24 N ATOM 344 CZ ARG A 24 -6.057 23.076 -5.996 1.00 23.21 C ATOM 345 NH1 ARG A 24 -4.853 23.597 -6.186 1.00 44.12 N ATOM 346 NH2 ARG A 24 -6.692 23.286 -4.850 1.00 52.12 N ATOM 0 H ARG A 24 -3.891 18.063 -7.398 1.00 62.42 H new ATOM 0 HA ARG A 24 -6.520 19.296 -7.286 1.00 31.02 H new ATOM 0 HB2 ARG A 24 -4.122 19.375 -9.119 1.00 24.21 H new ATOM 0 HB3 ARG A 24 -5.666 19.976 -9.689 1.00 24.21 H new ATOM 0 HG2 ARG A 24 -4.605 20.949 -7.043 1.00 44.04 H new ATOM 0 HG3 ARG A 24 -3.924 21.591 -8.525 1.00 44.04 H new ATOM 0 HD2 ARG A 24 -5.668 23.001 -8.690 1.00 24.04 H new ATOM 0 HD3 ARG A 24 -6.733 21.627 -8.911 1.00 24.04 H new ATOM 0 HE ARG A 24 -7.553 21.959 -6.769 1.00 72.24 H new ATOM 0 HH11 ARG A 24 -4.361 23.438 -7.065 1.00 44.12 H new ATOM 0 HH12 ARG A 24 -4.418 24.157 -5.453 1.00 44.12 H new ATOM 0 HH21 ARG A 24 -7.618 22.886 -4.700 1.00 52.12 H new ATOM 0 HH22 ARG A 24 -6.254 23.847 -4.119 1.00 52.12 H new ATOM 360 N HIS A 25 -5.795 16.839 -9.373 1.00 54.31 N ATOM 361 CA HIS A 25 -6.386 15.820 -10.233 1.00 44.05 C ATOM 362 C HIS A 25 -7.071 14.739 -9.403 1.00 63.44 C ATOM 363 O HIS A 25 -8.046 14.130 -9.842 1.00 64.21 O ATOM 364 CB HIS A 25 -5.314 15.192 -11.125 1.00 40.54 C ATOM 365 CG HIS A 25 -5.034 15.979 -12.369 1.00 30.20 C ATOM 366 ND1 HIS A 25 -5.719 15.788 -13.550 1.00 70.34 N ATOM 367 CD2 HIS A 25 -4.138 16.964 -12.610 1.00 50.15 C ATOM 368 CE1 HIS A 25 -5.255 16.620 -14.465 1.00 53.32 C ATOM 369 NE2 HIS A 25 -4.295 17.346 -13.920 1.00 75.32 N ATOM 0 H HIS A 25 -4.783 16.769 -9.270 1.00 54.31 H new ATOM 0 HA HIS A 25 -7.136 16.300 -10.861 1.00 44.05 H new ATOM 0 HB2 HIS A 25 -4.391 15.090 -10.554 1.00 40.54 H new ATOM 0 HB3 HIS A 25 -5.628 14.186 -11.404 1.00 40.54 H new ATOM 0 HD1 HIS A 25 -6.467 15.110 -13.695 1.00 70.34 H new ATOM 0 HD2 HIS A 25 -3.431 17.374 -11.904 1.00 50.15 H new ATOM 0 HE1 HIS A 25 -5.601 16.694 -15.485 1.00 53.32 H new ATOM 377 N GLY A 26 -6.553 14.505 -8.201 1.00 63.43 N ATOM 378 CA GLY A 26 -7.127 13.496 -7.330 1.00 5.12 C ATOM 379 C GLY A 26 -6.510 12.128 -7.542 1.00 73.43 C ATOM 380 O GLY A 26 -7.070 11.115 -7.120 1.00 43.53 O ATOM 0 H GLY A 26 -5.746 14.996 -7.815 1.00 63.43 H new ATOM 0 HA2 GLY A 26 -6.989 13.796 -6.291 1.00 5.12 H new ATOM 0 HA3 GLY A 26 -8.201 13.438 -7.505 1.00 5.12 H new ATOM 384 N TRP A 27 -5.357 12.096 -8.199 1.00 65.12 N ATOM 385 CA TRP A 27 -4.665 10.840 -8.468 1.00 42.45 C ATOM 386 C TRP A 27 -3.192 11.085 -8.775 1.00 44.55 C ATOM 387 O TRP A 27 -2.788 12.210 -9.074 1.00 72.12 O ATOM 388 CB TRP A 27 -5.327 10.110 -9.638 1.00 35.25 C ATOM 389 CG TRP A 27 -5.324 10.900 -10.911 1.00 0.52 C ATOM 390 CD1 TRP A 27 -4.230 11.340 -11.599 1.00 43.25 C ATOM 391 CD2 TRP A 27 -6.469 11.347 -11.646 1.00 21.44 C ATOM 392 NE1 TRP A 27 -4.625 12.033 -12.718 1.00 74.23 N ATOM 393 CE2 TRP A 27 -5.994 12.050 -12.770 1.00 11.21 C ATOM 394 CE3 TRP A 27 -7.849 11.218 -11.465 1.00 4.42 C ATOM 395 CZ2 TRP A 27 -6.851 12.623 -13.706 1.00 13.14 C ATOM 396 CZ3 TRP A 27 -8.698 11.788 -12.394 1.00 60.22 C ATOM 397 CH2 TRP A 27 -8.197 12.482 -13.504 1.00 14.35 C ATOM 0 H TRP A 27 -4.881 12.925 -8.556 1.00 65.12 H new ATOM 0 HA TRP A 27 -4.733 10.218 -7.575 1.00 42.45 H new ATOM 0 HB2 TRP A 27 -4.811 9.164 -9.805 1.00 35.25 H new ATOM 0 HB3 TRP A 27 -6.356 9.869 -9.371 1.00 35.25 H new ATOM 0 HD1 TRP A 27 -3.205 11.169 -11.307 1.00 43.25 H new ATOM 0 HE1 TRP A 27 -4.000 12.465 -13.399 1.00 74.23 H new ATOM 0 HE3 TRP A 27 -8.244 10.683 -10.614 1.00 4.42 H new ATOM 0 HZ2 TRP A 27 -6.467 13.160 -14.561 1.00 13.14 H new ATOM 0 HZ3 TRP A 27 -9.766 11.697 -12.263 1.00 60.22 H new ATOM 0 HH2 TRP A 27 -8.887 12.914 -14.214 1.00 14.35 H new ATOM 408 N CYS A 28 -2.392 10.027 -8.700 1.00 61.15 N ATOM 409 CA CYS A 28 -0.963 10.127 -8.970 1.00 63.02 C ATOM 410 C CYS A 28 -0.709 10.477 -10.434 1.00 25.14 C ATOM 411 O CYS A 28 -1.201 9.803 -11.339 1.00 1.51 O ATOM 412 CB CYS A 28 -0.263 8.812 -8.620 1.00 11.22 C ATOM 413 SG CYS A 28 -0.513 8.273 -6.898 1.00 35.40 S ATOM 0 H CYS A 28 -2.710 9.089 -8.454 1.00 61.15 H new ATOM 0 HA CYS A 28 -0.556 10.924 -8.348 1.00 63.02 H new ATOM 0 HB2 CYS A 28 -0.623 8.031 -9.290 1.00 11.22 H new ATOM 0 HB3 CYS A 28 0.806 8.921 -8.804 1.00 11.22 H new ATOM 418 N VAL A 29 0.064 11.535 -10.658 1.00 1.13 N ATOM 419 CA VAL A 29 0.385 11.974 -12.010 1.00 45.43 C ATOM 420 C VAL A 29 1.876 11.827 -12.296 1.00 53.43 C ATOM 421 O VAL A 29 2.688 11.729 -11.376 1.00 72.04 O ATOM 422 CB VAL A 29 -0.027 13.441 -12.237 1.00 74.21 C ATOM 423 CG1 VAL A 29 -1.542 13.577 -12.226 1.00 73.03 C ATOM 424 CG2 VAL A 29 0.604 14.341 -11.186 1.00 25.53 C ATOM 0 H VAL A 29 0.479 12.104 -9.920 1.00 1.13 H new ATOM 0 HA VAL A 29 -0.178 11.336 -12.692 1.00 45.43 H new ATOM 0 HB VAL A 29 0.336 13.755 -13.216 1.00 74.21 H new ATOM 0 HG11 VAL A 29 -1.815 14.620 -12.388 1.00 73.03 H new ATOM 0 HG12 VAL A 29 -1.968 12.963 -13.019 1.00 73.03 H new ATOM 0 HG13 VAL A 29 -1.930 13.246 -11.263 1.00 73.03 H new ATOM 0 HG21 VAL A 29 0.302 15.373 -11.362 1.00 25.53 H new ATOM 0 HG22 VAL A 29 0.273 14.030 -10.195 1.00 25.53 H new ATOM 0 HG23 VAL A 29 1.690 14.265 -11.247 1.00 25.53 H new ATOM 434 N TRP A 30 2.228 11.814 -13.577 1.00 31.23 N ATOM 435 CA TRP A 30 3.622 11.679 -13.984 1.00 52.34 C ATOM 436 C TRP A 30 4.466 12.818 -13.422 1.00 73.04 C ATOM 437 O TRP A 30 4.230 13.987 -13.728 1.00 62.05 O ATOM 438 CB TRP A 30 3.728 11.654 -15.510 1.00 42.11 C ATOM 439 CG TRP A 30 3.185 10.399 -16.123 1.00 31.23 C ATOM 440 CD1 TRP A 30 2.250 10.309 -17.115 1.00 25.23 C ATOM 441 CD2 TRP A 30 3.542 9.055 -15.782 1.00 31.21 C ATOM 442 NE1 TRP A 30 2.005 8.990 -17.411 1.00 61.30 N ATOM 443 CE2 TRP A 30 2.785 8.201 -16.608 1.00 64.40 C ATOM 444 CE3 TRP A 30 4.428 8.490 -14.861 1.00 63.22 C ATOM 445 CZ2 TRP A 30 2.889 6.814 -16.538 1.00 21.10 C ATOM 446 CZ3 TRP A 30 4.530 7.113 -14.793 1.00 11.43 C ATOM 447 CH2 TRP A 30 3.765 6.288 -15.627 1.00 73.13 C ATOM 0 H TRP A 30 1.568 11.895 -14.351 1.00 31.23 H new ATOM 0 HA TRP A 30 4.002 10.739 -13.584 1.00 52.34 H new ATOM 0 HB2 TRP A 30 3.192 12.511 -15.918 1.00 42.11 H new ATOM 0 HB3 TRP A 30 4.774 11.767 -15.796 1.00 42.11 H new ATOM 0 HD1 TRP A 30 1.774 11.151 -17.596 1.00 25.23 H new ATOM 0 HE1 TRP A 30 1.348 8.653 -18.115 1.00 61.30 H new ATOM 0 HE3 TRP A 30 5.022 9.118 -14.214 1.00 63.22 H new ATOM 0 HZ2 TRP A 30 2.299 6.176 -17.180 1.00 21.10 H new ATOM 0 HZ3 TRP A 30 5.211 6.666 -14.084 1.00 11.43 H new ATOM 0 HH2 TRP A 30 3.868 5.216 -15.550 1.00 73.13 H new ATOM 458 N ASP A 31 5.449 12.470 -12.600 1.00 32.43 N ATOM 459 CA ASP A 31 6.329 13.463 -11.996 1.00 12.50 C ATOM 460 C ASP A 31 7.270 14.060 -13.038 1.00 11.43 C ATOM 461 O ASP A 31 8.070 13.351 -13.646 1.00 32.53 O ATOM 462 CB ASP A 31 7.138 12.836 -10.860 1.00 11.34 C ATOM 463 CG ASP A 31 7.843 13.875 -10.009 1.00 61.44 C ATOM 464 OD1 ASP A 31 7.941 15.038 -10.453 1.00 1.10 O ATOM 465 OD2 ASP A 31 8.296 13.524 -8.900 1.00 43.00 O ATOM 0 H ASP A 31 5.657 11.507 -12.336 1.00 32.43 H new ATOM 0 HA ASP A 31 5.709 14.263 -11.591 1.00 12.50 H new ATOM 0 HB2 ASP A 31 6.475 12.243 -10.230 1.00 11.34 H new ATOM 0 HB3 ASP A 31 7.876 12.152 -11.278 1.00 11.34 H new ATOM 470 N GLY A 32 7.167 15.371 -13.239 1.00 63.31 N ATOM 471 CA GLY A 32 8.014 16.041 -14.209 1.00 30.23 C ATOM 472 C GLY A 32 7.231 16.573 -15.392 1.00 51.43 C ATOM 473 O GLY A 32 7.705 17.448 -16.118 1.00 63.23 O ATOM 0 H GLY A 32 6.513 15.980 -12.748 1.00 63.31 H new ATOM 0 HA2 GLY A 32 8.537 16.865 -13.723 1.00 30.23 H new ATOM 0 HA3 GLY A 32 8.775 15.346 -14.564 1.00 30.23 H new ATOM 477 N THR A 33 6.027 16.045 -15.590 1.00 22.40 N ATOM 478 CA THR A 33 5.178 16.470 -16.695 1.00 72.22 C ATOM 479 C THR A 33 3.958 17.232 -16.190 1.00 3.12 C ATOM 480 O THR A 33 3.520 18.202 -16.808 1.00 40.40 O ATOM 481 CB THR A 33 4.706 15.268 -17.536 1.00 11.34 C ATOM 482 OG1 THR A 33 3.703 14.535 -16.823 1.00 4.33 O ATOM 483 CG2 THR A 33 5.872 14.350 -17.869 1.00 31.20 C ATOM 0 H THR A 33 5.618 15.322 -14.998 1.00 22.40 H new ATOM 0 HA THR A 33 5.781 17.128 -17.321 1.00 72.22 H new ATOM 0 HB THR A 33 4.285 15.647 -18.467 1.00 11.34 H new ATOM 0 HG1 THR A 33 3.954 14.471 -15.878 1.00 4.33 H new ATOM 0 HG21 THR A 33 5.515 13.509 -18.463 1.00 31.20 H new ATOM 0 HG22 THR A 33 6.620 14.903 -18.437 1.00 31.20 H new ATOM 0 HG23 THR A 33 6.318 13.979 -16.946 1.00 31.20 H new