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 150:sc= -0.15 USER MOD Set 1.2: A 25 HIS : no HE2:sc= 0.212 K(o=0.062,f=-0.94) USER MOD Single : A 1 GLU N :NH3+ 153:sc= 0.00744 (180deg=0) 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= -0.147 F(o=-1.9,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= -1.08 X(o=-1.1,f=-0.97) USER MOD Single : A 33 THR OG1 : rot -41:sc= -0.547 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 1.740 0.130 0.099 1.00 2.55 N ATOM 2 CA GLU A 1 2.170 0.000 -1.288 1.00 13.40 C ATOM 3 C GLU A 1 1.936 1.299 -2.054 1.00 15.30 C ATOM 4 O GLU A 1 0.929 1.979 -1.853 1.00 13.20 O ATOM 5 CB GLU A 1 1.424 -1.148 -1.970 1.00 61.43 C ATOM 6 CG GLU A 1 2.255 -2.413 -2.114 1.00 53.42 C ATOM 7 CD GLU A 1 1.470 -3.667 -1.784 1.00 75.11 C ATOM 8 OE1 GLU A 1 1.292 -3.956 -0.582 1.00 23.10 O ATOM 9 OE2 GLU A 1 1.033 -4.360 -2.727 1.00 12.33 O ATOM 0 H1 GLU A 1 1.472 -0.805 0.468 1.00 2.55 H new ATOM 0 H2 GLU A 1 2.519 0.517 0.669 1.00 2.55 H new ATOM 0 H3 GLU A 1 0.922 0.770 0.150 1.00 2.55 H new ATOM 0 HA GLU A 1 3.238 -0.217 -1.292 1.00 13.40 H new ATOM 0 HB2 GLU A 1 0.525 -1.377 -1.398 1.00 61.43 H new ATOM 0 HB3 GLU A 1 1.099 -0.823 -2.958 1.00 61.43 H new ATOM 0 HG2 GLU A 1 2.631 -2.482 -3.135 1.00 53.42 H new ATOM 0 HG3 GLU A 1 3.123 -2.349 -1.458 1.00 53.42 H new ATOM 16 N CYS A 2 2.873 1.638 -2.933 1.00 11.23 N ATOM 17 CA CYS A 2 2.771 2.855 -3.729 1.00 2.21 C ATOM 18 C CYS A 2 1.780 2.674 -4.875 1.00 43.12 C ATOM 19 O CYS A 2 1.618 1.573 -5.401 1.00 20.32 O ATOM 20 CB CYS A 2 4.144 3.243 -4.283 1.00 55.20 C ATOM 21 SG CYS A 2 4.743 2.154 -5.614 1.00 62.50 S ATOM 0 H CYS A 2 3.712 1.086 -3.112 1.00 11.23 H new ATOM 0 HA CYS A 2 2.409 3.654 -3.082 1.00 2.21 H new ATOM 0 HB2 CYS A 2 4.097 4.265 -4.658 1.00 55.20 H new ATOM 0 HB3 CYS A 2 4.868 3.235 -3.468 1.00 55.20 H new ATOM 26 N ARG A 3 1.121 3.763 -5.257 1.00 72.34 N ATOM 27 CA ARG A 3 0.145 3.724 -6.340 1.00 44.32 C ATOM 28 C ARG A 3 0.773 4.182 -7.654 1.00 12.24 C ATOM 29 O ARG A 3 1.780 4.891 -7.659 1.00 34.05 O ATOM 30 CB ARG A 3 -1.058 4.606 -6.003 1.00 11.43 C ATOM 31 CG ARG A 3 -1.707 4.268 -4.671 1.00 31.43 C ATOM 32 CD ARG A 3 -3.154 3.837 -4.850 1.00 34.22 C ATOM 33 NE ARG A 3 -3.669 3.143 -3.672 1.00 2.30 N ATOM 34 CZ ARG A 3 -3.307 1.912 -3.328 1.00 14.33 C ATOM 35 NH1 ARG A 3 -2.434 1.243 -4.067 1.00 40.03 N ATOM 36 NH2 ARG A 3 -3.820 1.349 -2.241 1.00 64.42 N ATOM 0 H ARG A 3 1.245 4.682 -4.833 1.00 72.34 H new ATOM 0 HA ARG A 3 -0.190 2.693 -6.457 1.00 44.32 H new ATOM 0 HB2 ARG A 3 -0.741 5.649 -5.989 1.00 11.43 H new ATOM 0 HB3 ARG A 3 -1.801 4.510 -6.794 1.00 11.43 H new ATOM 0 HG2 ARG A 3 -1.146 3.470 -4.184 1.00 31.43 H new ATOM 0 HG3 ARG A 3 -1.663 5.136 -4.013 1.00 31.43 H new ATOM 0 HD2 ARG A 3 -3.770 4.713 -5.053 1.00 34.22 H new ATOM 0 HD3 ARG A 3 -3.233 3.183 -5.719 1.00 34.22 H new ATOM 0 HE ARG A 3 -4.343 3.630 -3.082 1.00 2.30 H new ATOM 0 HH11 ARG A 3 -2.038 1.673 -4.903 1.00 40.03 H new ATOM 0 HH12 ARG A 3 -2.158 0.298 -3.800 1.00 40.03 H new ATOM 0 HH21 ARG A 3 -4.492 1.862 -1.670 1.00 64.42 H new ATOM 0 HH22 ARG A 3 -3.542 0.404 -1.977 1.00 64.42 H new ATOM 50 N TYR A 4 0.172 3.772 -8.765 1.00 13.21 N ATOM 51 CA TYR A 4 0.673 4.138 -10.084 1.00 70.54 C ATOM 52 C TYR A 4 -0.140 5.284 -10.678 1.00 3.44 C ATOM 53 O TYR A 4 -0.992 5.868 -10.007 1.00 65.22 O ATOM 54 CB TYR A 4 0.630 2.929 -11.022 1.00 4.53 C ATOM 55 CG TYR A 4 -0.751 2.337 -11.183 1.00 71.32 C ATOM 56 CD1 TYR A 4 -1.208 1.346 -10.322 1.00 53.43 C ATOM 57 CD2 TYR A 4 -1.599 2.766 -12.197 1.00 22.12 C ATOM 58 CE1 TYR A 4 -2.470 0.801 -10.466 1.00 45.22 C ATOM 59 CE2 TYR A 4 -2.862 2.228 -12.347 1.00 70.53 C ATOM 60 CZ TYR A 4 -3.293 1.245 -11.480 1.00 3.42 C ATOM 61 OH TYR A 4 -4.550 0.706 -11.627 1.00 61.44 O ATOM 0 H TYR A 4 -0.663 3.186 -8.778 1.00 13.21 H new ATOM 0 HA TYR A 4 1.706 4.469 -9.973 1.00 70.54 H new ATOM 0 HB2 TYR A 4 1.005 3.226 -12.001 1.00 4.53 H new ATOM 0 HB3 TYR A 4 1.303 2.161 -10.642 1.00 4.53 H new ATOM 0 HD1 TYR A 4 -0.566 0.996 -9.527 1.00 53.43 H new ATOM 0 HD2 TYR A 4 -1.265 3.533 -12.879 1.00 22.12 H new ATOM 0 HE1 TYR A 4 -2.810 0.032 -9.788 1.00 45.22 H new ATOM 0 HE2 TYR A 4 -3.509 2.575 -13.139 1.00 70.53 H new ATOM 0 HH TYR A 4 -5.000 1.129 -12.388 1.00 61.44 H new ATOM 71 N TRP A 5 0.130 5.601 -11.939 1.00 1.13 N ATOM 72 CA TRP A 5 -0.576 6.678 -12.624 1.00 30.20 C ATOM 73 C TRP A 5 -2.085 6.520 -12.476 1.00 32.30 C ATOM 74 O TRP A 5 -2.625 5.426 -12.650 1.00 0.21 O ATOM 75 CB TRP A 5 -0.196 6.703 -14.105 1.00 72.44 C ATOM 76 CG TRP A 5 -0.477 8.017 -14.769 1.00 35.22 C ATOM 77 CD1 TRP A 5 -0.145 9.257 -14.304 1.00 44.23 C ATOM 78 CD2 TRP A 5 -1.151 8.221 -16.016 1.00 21.53 C ATOM 79 NE1 TRP A 5 -0.571 10.220 -15.187 1.00 63.24 N ATOM 80 CE2 TRP A 5 -1.190 9.610 -16.246 1.00 31.31 C ATOM 81 CE3 TRP A 5 -1.723 7.365 -16.961 1.00 63.11 C ATOM 82 CZ2 TRP A 5 -1.780 10.159 -17.381 1.00 45.52 C ATOM 83 CZ3 TRP A 5 -2.308 7.912 -18.087 1.00 44.12 C ATOM 84 CH2 TRP A 5 -2.332 9.298 -18.290 1.00 42.41 C ATOM 0 H TRP A 5 0.832 5.128 -12.508 1.00 1.13 H new ATOM 0 HA TRP A 5 -0.282 7.622 -12.165 1.00 30.20 H new ATOM 0 HB2 TRP A 5 0.865 6.474 -14.204 1.00 72.44 H new ATOM 0 HB3 TRP A 5 -0.742 5.917 -14.626 1.00 72.44 H new ATOM 0 HD1 TRP A 5 0.376 9.452 -13.378 1.00 44.23 H new ATOM 0 HE1 TRP A 5 -0.446 11.226 -15.072 1.00 63.24 H new ATOM 0 HE3 TRP A 5 -1.708 6.295 -16.814 1.00 63.11 H new ATOM 0 HZ2 TRP A 5 -1.801 11.227 -17.539 1.00 45.52 H new ATOM 0 HZ3 TRP A 5 -2.754 7.260 -18.823 1.00 44.12 H new ATOM 0 HH2 TRP A 5 -2.795 9.695 -19.181 1.00 42.41 H new ATOM 95 N LEU A 6 -2.762 7.617 -12.154 1.00 62.33 N ATOM 96 CA LEU A 6 -4.210 7.600 -11.983 1.00 75.42 C ATOM 97 C LEU A 6 -4.622 6.578 -10.928 1.00 71.44 C ATOM 98 O LEU A 6 -5.747 6.080 -10.937 1.00 71.34 O ATOM 99 CB LEU A 6 -4.897 7.282 -13.313 1.00 31.12 C ATOM 100 CG LEU A 6 -4.347 8.006 -14.542 1.00 52.20 C ATOM 101 CD1 LEU A 6 -5.245 7.771 -15.747 1.00 33.25 C ATOM 102 CD2 LEU A 6 -4.204 9.496 -14.264 1.00 73.50 C ATOM 0 H LEU A 6 -2.331 8.529 -12.006 1.00 62.33 H new ATOM 0 HA LEU A 6 -4.523 8.588 -11.647 1.00 75.42 H new ATOM 0 HB2 LEU A 6 -4.828 6.208 -13.487 1.00 31.12 H new ATOM 0 HB3 LEU A 6 -5.956 7.522 -13.218 1.00 31.12 H new ATOM 0 HG LEU A 6 -3.360 7.602 -14.766 1.00 52.20 H new ATOM 0 HD11 LEU A 6 -4.837 8.294 -16.612 1.00 33.25 H new ATOM 0 HD12 LEU A 6 -5.296 6.703 -15.960 1.00 33.25 H new ATOM 0 HD13 LEU A 6 -6.246 8.147 -15.534 1.00 33.25 H new ATOM 0 HD21 LEU A 6 -3.811 9.995 -15.150 1.00 73.50 H new ATOM 0 HD22 LEU A 6 -5.179 9.915 -14.014 1.00 73.50 H new ATOM 0 HD23 LEU A 6 -3.519 9.646 -13.429 1.00 73.50 H new ATOM 114 N GLY A 7 -3.703 6.271 -10.018 1.00 63.11 N ATOM 115 CA GLY A 7 -3.990 5.312 -8.968 1.00 22.53 C ATOM 116 C GLY A 7 -4.957 5.855 -7.935 1.00 32.20 C ATOM 117 O GLY A 7 -5.823 5.132 -7.444 1.00 72.34 O ATOM 0 H GLY A 7 -2.765 6.670 -9.989 1.00 63.11 H new ATOM 0 HA2 GLY A 7 -4.406 4.407 -9.411 1.00 22.53 H new ATOM 0 HA3 GLY A 7 -3.060 5.027 -8.476 1.00 22.53 H new ATOM 121 N GLY A 8 -4.809 7.134 -7.602 1.00 70.32 N ATOM 122 CA GLY A 8 -5.683 7.751 -6.621 1.00 65.04 C ATOM 123 C GLY A 8 -5.029 7.875 -5.260 1.00 3.44 C ATOM 124 O GLY A 8 -5.222 7.026 -4.390 1.00 32.44 O ATOM 0 H GLY A 8 -4.100 7.754 -7.994 1.00 70.32 H new ATOM 0 HA2 GLY A 8 -5.976 8.741 -6.971 1.00 65.04 H new ATOM 0 HA3 GLY A 8 -6.595 7.162 -6.530 1.00 65.04 H new ATOM 128 N CYS A 9 -4.250 8.936 -5.073 1.00 55.23 N ATOM 129 CA CYS A 9 -3.563 9.169 -3.809 1.00 34.43 C ATOM 130 C CYS A 9 -4.516 9.758 -2.772 1.00 60.33 C ATOM 131 O CYS A 9 -5.721 9.854 -3.005 1.00 42.34 O ATOM 132 CB CYS A 9 -2.373 10.108 -4.016 1.00 35.22 C ATOM 133 SG CYS A 9 -2.840 11.836 -4.356 1.00 33.45 S ATOM 0 H CYS A 9 -4.079 9.649 -5.783 1.00 55.23 H new ATOM 0 HA CYS A 9 -3.200 8.210 -3.440 1.00 34.43 H new ATOM 0 HB2 CYS A 9 -1.744 10.081 -3.126 1.00 35.22 H new ATOM 0 HB3 CYS A 9 -1.770 9.736 -4.844 1.00 35.22 H new ATOM 138 N SER A 10 -3.967 10.150 -1.627 1.00 43.23 N ATOM 139 CA SER A 10 -4.767 10.727 -0.553 1.00 72.34 C ATOM 140 C SER A 10 -3.900 11.565 0.381 1.00 60.02 C ATOM 141 O SER A 10 -2.739 11.844 0.084 1.00 41.12 O ATOM 142 CB SER A 10 -5.469 9.621 0.238 1.00 5.22 C ATOM 143 OG SER A 10 -6.817 9.963 0.506 1.00 14.01 O ATOM 0 H SER A 10 -2.971 10.079 -1.419 1.00 43.23 H new ATOM 0 HA SER A 10 -5.519 11.377 -1.001 1.00 72.34 H new ATOM 0 HB2 SER A 10 -5.432 8.688 -0.324 1.00 5.22 H new ATOM 0 HB3 SER A 10 -4.941 9.449 1.176 1.00 5.22 H new ATOM 0 HG SER A 10 -7.244 9.240 1.011 1.00 14.01 H new ATOM 149 N ALA A 11 -4.473 11.963 1.512 1.00 54.44 N ATOM 150 CA ALA A 11 -3.754 12.768 2.491 1.00 65.11 C ATOM 151 C ALA A 11 -2.718 11.931 3.234 1.00 11.05 C ATOM 152 O ALA A 11 -1.753 12.463 3.782 1.00 71.50 O ATOM 153 CB ALA A 11 -4.728 13.400 3.473 1.00 12.24 C ATOM 0 H ALA A 11 -5.434 11.741 1.773 1.00 54.44 H new ATOM 0 HA ALA A 11 -3.229 13.560 1.958 1.00 65.11 H new ATOM 0 HB1 ALA A 11 -4.177 13.998 4.198 1.00 12.24 H new ATOM 0 HB2 ALA A 11 -5.427 14.038 2.932 1.00 12.24 H new ATOM 0 HB3 ALA A 11 -5.280 12.617 3.993 1.00 12.24 H new ATOM 159 N GLY A 12 -2.926 10.618 3.250 1.00 21.24 N ATOM 160 CA GLY A 12 -2.002 9.729 3.931 1.00 73.24 C ATOM 161 C GLY A 12 -1.483 8.629 3.026 1.00 54.04 C ATOM 162 O GLY A 12 -1.014 7.596 3.501 1.00 24.14 O ATOM 0 H GLY A 12 -3.717 10.154 2.804 1.00 21.24 H new ATOM 0 HA2 GLY A 12 -1.161 10.308 4.314 1.00 73.24 H new ATOM 0 HA3 GLY A 12 -2.500 9.283 4.792 1.00 73.24 H new ATOM 166 N GLN A 13 -1.570 8.851 1.718 1.00 71.30 N ATOM 167 CA GLN A 13 -1.107 7.868 0.745 1.00 53.31 C ATOM 168 C GLN A 13 0.151 8.357 0.034 1.00 34.12 C ATOM 169 O GLN A 13 0.604 9.481 0.253 1.00 70.21 O ATOM 170 CB GLN A 13 -2.206 7.577 -0.279 1.00 44.33 C ATOM 171 CG GLN A 13 -2.984 6.304 0.009 1.00 71.23 C ATOM 172 CD GLN A 13 -3.878 5.893 -1.145 1.00 22.33 C ATOM 173 OE1 GLN A 13 -3.305 5.819 -2.340 1.00 51.13 O flip ATOM 174 NE2 GLN A 13 -5.070 5.644 -0.963 1.00 72.15 N flip ATOM 0 H GLN A 13 -1.956 9.701 1.308 1.00 71.30 H new ATOM 0 HA GLN A 13 -0.866 6.949 1.280 1.00 53.31 H new ATOM 0 HB2 GLN A 13 -2.899 8.418 -0.305 1.00 44.33 H new ATOM 0 HB3 GLN A 13 -1.758 7.503 -1.270 1.00 44.33 H new ATOM 0 HG2 GLN A 13 -2.285 5.497 0.227 1.00 71.23 H new ATOM 0 HG3 GLN A 13 -3.593 6.449 0.902 1.00 71.23 H new ATOM 0 HE21 GLN A 13 -5.468 5.714 -0.027 1.00 72.15 H new ATOM 0 HE22 GLN A 13 -5.659 5.368 -1.749 1.00 72.15 H new ATOM 183 N THR A 14 0.712 7.505 -0.818 1.00 73.32 N ATOM 184 CA THR A 14 1.918 7.849 -1.560 1.00 21.31 C ATOM 185 C THR A 14 1.824 7.385 -3.009 1.00 32.51 C ATOM 186 O THR A 14 0.938 6.607 -3.366 1.00 64.21 O ATOM 187 CB THR A 14 3.171 7.227 -0.914 1.00 51.22 C ATOM 188 OG1 THR A 14 2.975 7.085 0.497 1.00 3.01 O ATOM 189 CG2 THR A 14 4.398 8.087 -1.177 1.00 62.32 C ATOM 0 H THR A 14 0.350 6.571 -1.011 1.00 73.32 H new ATOM 0 HA THR A 14 2.006 8.935 -1.535 1.00 21.31 H new ATOM 0 HB THR A 14 3.333 6.245 -1.358 1.00 51.22 H new ATOM 0 HG1 THR A 14 3.775 6.688 0.900 1.00 3.01 H new ATOM 0 HG21 THR A 14 5.270 7.628 -0.712 1.00 62.32 H new ATOM 0 HG22 THR A 14 4.561 8.169 -2.252 1.00 62.32 H new ATOM 0 HG23 THR A 14 4.243 9.081 -0.757 1.00 62.32 H new ATOM 197 N CYS A 15 2.742 7.865 -3.840 1.00 41.43 N ATOM 198 CA CYS A 15 2.763 7.500 -5.251 1.00 62.24 C ATOM 199 C CYS A 15 4.115 6.908 -5.640 1.00 20.02 C ATOM 200 O CYS A 15 5.161 7.368 -5.181 1.00 64.52 O ATOM 201 CB CYS A 15 2.460 8.722 -6.121 1.00 22.31 C ATOM 202 SG CYS A 15 0.807 9.436 -5.849 1.00 11.42 S ATOM 0 H CYS A 15 3.482 8.509 -3.560 1.00 41.43 H new ATOM 0 HA CYS A 15 1.994 6.745 -5.416 1.00 62.24 H new ATOM 0 HB2 CYS A 15 3.211 9.488 -5.928 1.00 22.31 H new ATOM 0 HB3 CYS A 15 2.554 8.441 -7.170 1.00 22.31 H new ATOM 207 N CYS A 16 4.085 5.886 -6.488 1.00 62.42 N ATOM 208 CA CYS A 16 5.307 5.230 -6.939 1.00 74.32 C ATOM 209 C CYS A 16 6.288 6.245 -7.518 1.00 13.43 C ATOM 210 O CYS A 16 5.966 7.425 -7.659 1.00 40.34 O ATOM 211 CB CYS A 16 4.981 4.164 -7.988 1.00 11.41 C ATOM 212 SG CYS A 16 4.006 2.765 -7.348 1.00 25.41 S ATOM 0 H CYS A 16 3.228 5.494 -6.877 1.00 62.42 H new ATOM 0 HA CYS A 16 5.772 4.752 -6.077 1.00 74.32 H new ATOM 0 HB2 CYS A 16 4.433 4.631 -8.807 1.00 11.41 H new ATOM 0 HB3 CYS A 16 5.913 3.783 -8.405 1.00 11.41 H new ATOM 217 N LYS A 17 7.486 5.778 -7.851 1.00 2.44 N ATOM 218 CA LYS A 17 8.515 6.644 -8.415 1.00 61.43 C ATOM 219 C LYS A 17 8.052 7.249 -9.737 1.00 22.33 C ATOM 220 O LYS A 17 7.190 6.692 -10.418 1.00 11.34 O ATOM 221 CB LYS A 17 9.811 5.858 -8.628 1.00 71.43 C ATOM 222 CG LYS A 17 11.050 6.733 -8.690 1.00 43.42 C ATOM 223 CD LYS A 17 12.106 6.277 -7.697 1.00 33.01 C ATOM 224 CE LYS A 17 12.957 7.441 -7.213 1.00 53.34 C ATOM 225 NZ LYS A 17 14.391 7.064 -7.085 1.00 24.24 N ATOM 0 H LYS A 17 7.769 4.804 -7.740 1.00 2.44 H new ATOM 0 HA LYS A 17 8.700 7.454 -7.710 1.00 61.43 H new ATOM 0 HB2 LYS A 17 9.926 5.137 -7.819 1.00 71.43 H new ATOM 0 HB3 LYS A 17 9.732 5.288 -9.554 1.00 71.43 H new ATOM 0 HG2 LYS A 17 11.463 6.709 -9.698 1.00 43.42 H new ATOM 0 HG3 LYS A 17 10.777 7.767 -8.482 1.00 43.42 H new ATOM 0 HD2 LYS A 17 11.623 5.799 -6.845 1.00 33.01 H new ATOM 0 HD3 LYS A 17 12.745 5.527 -8.163 1.00 33.01 H new ATOM 0 HE2 LYS A 17 12.861 8.275 -7.909 1.00 53.34 H new ATOM 0 HE3 LYS A 17 12.585 7.787 -6.249 1.00 53.34 H new ATOM 0 HZ1 LYS A 17 14.937 7.884 -6.753 1.00 24.24 H new ATOM 0 HZ2 LYS A 17 14.486 6.285 -6.402 1.00 24.24 H new ATOM 0 HZ3 LYS A 17 14.754 6.758 -8.011 1.00 24.24 H new ATOM 239 N HIS A 18 8.631 8.390 -10.095 1.00 1.53 N ATOM 240 CA HIS A 18 8.279 9.070 -11.336 1.00 71.14 C ATOM 241 C HIS A 18 6.821 9.518 -11.316 1.00 14.03 C ATOM 242 O HIS A 18 6.219 9.758 -12.363 1.00 41.34 O ATOM 243 CB HIS A 18 8.525 8.151 -12.533 1.00 61.50 C ATOM 244 CG HIS A 18 9.861 7.474 -12.504 1.00 31.24 C ATOM 245 ND1 HIS A 18 10.094 6.243 -13.079 1.00 74.51 N ATOM 246 CD2 HIS A 18 11.039 7.864 -11.965 1.00 5.44 C ATOM 247 CE1 HIS A 18 11.357 5.904 -12.894 1.00 1.21 C ATOM 248 NE2 HIS A 18 11.953 6.872 -12.221 1.00 21.35 N ATOM 0 H HIS A 18 9.346 8.863 -9.543 1.00 1.53 H new ATOM 0 HA HIS A 18 8.911 9.953 -11.429 1.00 71.14 H new ATOM 0 HB2 HIS A 18 7.743 7.392 -12.565 1.00 61.50 H new ATOM 0 HB3 HIS A 18 8.442 8.733 -13.451 1.00 61.50 H new ATOM 0 HD2 HIS A 18 11.226 8.785 -11.432 1.00 5.44 H new ATOM 0 HE1 HIS A 18 11.823 4.991 -13.235 1.00 1.21 H new ATOM 0 HE2 HIS A 18 12.933 6.881 -11.938 1.00 21.35 H new ATOM 256 N LEU A 19 6.258 9.628 -10.118 1.00 35.35 N ATOM 257 CA LEU A 19 4.869 10.046 -9.960 1.00 50.41 C ATOM 258 C LEU A 19 4.709 10.956 -8.746 1.00 52.24 C ATOM 259 O LEU A 19 5.540 10.950 -7.838 1.00 61.34 O ATOM 260 CB LEU A 19 3.960 8.824 -9.819 1.00 40.22 C ATOM 261 CG LEU A 19 3.966 7.844 -10.993 1.00 1.21 C ATOM 262 CD1 LEU A 19 3.699 6.428 -10.507 1.00 51.03 C ATOM 263 CD2 LEU A 19 2.937 8.255 -12.036 1.00 45.33 C ATOM 0 H LEU A 19 6.742 9.434 -9.241 1.00 35.35 H new ATOM 0 HA LEU A 19 4.580 10.604 -10.850 1.00 50.41 H new ATOM 0 HB2 LEU A 19 4.250 8.283 -8.918 1.00 40.22 H new ATOM 0 HB3 LEU A 19 2.938 9.172 -9.667 1.00 40.22 H new ATOM 0 HG LEU A 19 4.952 7.867 -11.456 1.00 1.21 H new ATOM 0 HD11 LEU A 19 3.707 5.744 -11.356 1.00 51.03 H new ATOM 0 HD12 LEU A 19 4.473 6.135 -9.798 1.00 51.03 H new ATOM 0 HD13 LEU A 19 2.725 6.388 -10.018 1.00 51.03 H new ATOM 0 HD21 LEU A 19 2.955 7.546 -12.864 1.00 45.33 H new ATOM 0 HD22 LEU A 19 1.945 8.261 -11.585 1.00 45.33 H new ATOM 0 HD23 LEU A 19 3.173 9.252 -12.407 1.00 45.33 H new ATOM 275 N VAL A 20 3.633 11.737 -8.736 1.00 70.03 N ATOM 276 CA VAL A 20 3.361 12.650 -7.633 1.00 4.14 C ATOM 277 C VAL A 20 1.877 12.668 -7.287 1.00 53.41 C ATOM 278 O VAL A 20 1.022 12.583 -8.169 1.00 74.51 O ATOM 279 CB VAL A 20 3.818 14.083 -7.965 1.00 12.34 C ATOM 280 CG1 VAL A 20 5.334 14.190 -7.898 1.00 74.03 C ATOM 281 CG2 VAL A 20 3.305 14.501 -9.334 1.00 40.34 C ATOM 0 H VAL A 20 2.936 11.755 -9.480 1.00 70.03 H new ATOM 0 HA VAL A 20 3.926 12.286 -6.775 1.00 4.14 H new ATOM 0 HB VAL A 20 3.398 14.761 -7.222 1.00 12.34 H new ATOM 0 HG11 VAL A 20 5.638 15.210 -8.136 1.00 74.03 H new ATOM 0 HG12 VAL A 20 5.673 13.935 -6.894 1.00 74.03 H new ATOM 0 HG13 VAL A 20 5.779 13.502 -8.617 1.00 74.03 H new ATOM 0 HG21 VAL A 20 3.637 15.516 -9.553 1.00 40.34 H new ATOM 0 HG22 VAL A 20 3.694 13.821 -10.092 1.00 40.34 H new ATOM 0 HG23 VAL A 20 2.216 14.466 -9.340 1.00 40.34 H new ATOM 291 N CYS A 21 1.576 12.781 -5.998 1.00 2.53 N ATOM 292 CA CYS A 21 0.195 12.811 -5.534 1.00 15.43 C ATOM 293 C CYS A 21 -0.487 14.116 -5.938 1.00 22.33 C ATOM 294 O CYS A 21 -0.364 15.130 -5.252 1.00 14.51 O ATOM 295 CB CYS A 21 0.141 12.645 -4.014 1.00 22.03 C ATOM 296 SG CYS A 21 -1.516 12.887 -3.297 1.00 21.11 S ATOM 0 H CYS A 21 2.271 12.853 -5.255 1.00 2.53 H new ATOM 0 HA CYS A 21 -0.337 11.983 -6.003 1.00 15.43 H new ATOM 0 HB2 CYS A 21 0.495 11.647 -3.756 1.00 22.03 H new ATOM 0 HB3 CYS A 21 0.830 13.355 -3.557 1.00 22.03 H new ATOM 301 N SER A 22 -1.205 14.080 -7.056 1.00 11.04 N ATOM 302 CA SER A 22 -1.903 15.259 -7.553 1.00 54.45 C ATOM 303 C SER A 22 -3.136 15.559 -6.706 1.00 2.33 C ATOM 304 O SER A 22 -4.185 14.937 -6.874 1.00 2.31 O ATOM 305 CB SER A 22 -2.312 15.058 -9.014 1.00 22.40 C ATOM 306 OG SER A 22 -2.541 16.300 -9.656 1.00 2.12 O ATOM 0 H SER A 22 -1.318 13.247 -7.634 1.00 11.04 H new ATOM 0 HA SER A 22 -1.222 16.108 -7.486 1.00 54.45 H new ATOM 0 HB2 SER A 22 -1.530 14.511 -9.542 1.00 22.40 H new ATOM 0 HB3 SER A 22 -3.215 14.449 -9.061 1.00 22.40 H new ATOM 0 HG SER A 22 -2.328 16.220 -10.609 1.00 2.12 H new ATOM 312 N ARG A 23 -3.000 16.517 -5.794 1.00 74.11 N ATOM 313 CA ARG A 23 -4.101 16.899 -4.918 1.00 55.45 C ATOM 314 C ARG A 23 -5.222 17.563 -5.713 1.00 14.31 C ATOM 315 O ARG A 23 -6.364 17.631 -5.257 1.00 1.34 O ATOM 316 CB ARG A 23 -3.606 17.848 -3.825 1.00 60.21 C ATOM 317 CG ARG A 23 -2.594 17.216 -2.883 1.00 73.32 C ATOM 318 CD ARG A 23 -1.989 18.246 -1.943 1.00 42.31 C ATOM 319 NE ARG A 23 -1.457 17.634 -0.729 1.00 22.42 N ATOM 320 CZ ARG A 23 -0.373 16.866 -0.707 1.00 42.11 C ATOM 321 NH1 ARG A 23 0.291 16.619 -1.828 1.00 20.12 N ATOM 322 NH2 ARG A 23 0.049 16.344 0.438 1.00 44.44 N ATOM 0 H ARG A 23 -2.139 17.042 -5.643 1.00 74.11 H new ATOM 0 HA ARG A 23 -4.494 15.994 -4.454 1.00 55.45 H new ATOM 0 HB2 ARG A 23 -3.157 18.724 -4.292 1.00 60.21 H new ATOM 0 HB3 ARG A 23 -4.460 18.198 -3.245 1.00 60.21 H new ATOM 0 HG2 ARG A 23 -3.077 16.431 -2.302 1.00 73.32 H new ATOM 0 HG3 ARG A 23 -1.802 16.742 -3.463 1.00 73.32 H new ATOM 0 HD2 ARG A 23 -1.192 18.782 -2.458 1.00 42.31 H new ATOM 0 HD3 ARG A 23 -2.747 18.982 -1.675 1.00 42.31 H new ATOM 0 HE ARG A 23 -1.944 17.805 0.151 1.00 22.42 H new ATOM 0 HH11 ARG A 23 -0.030 17.019 -2.710 1.00 20.12 H new ATOM 0 HH12 ARG A 23 1.123 16.029 -1.809 1.00 20.12 H new ATOM 0 HH21 ARG A 23 -0.459 16.532 1.302 1.00 44.44 H new ATOM 0 HH22 ARG A 23 0.881 15.755 0.454 1.00 44.44 H new ATOM 336 N ARG A 24 -4.888 18.052 -6.903 1.00 33.41 N ATOM 337 CA ARG A 24 -5.866 18.712 -7.760 1.00 21.42 C ATOM 338 C ARG A 24 -6.610 17.694 -8.620 1.00 20.04 C ATOM 339 O ARG A 24 -7.841 17.686 -8.666 1.00 4.21 O ATOM 340 CB ARG A 24 -5.177 19.744 -8.654 1.00 12.20 C ATOM 341 CG ARG A 24 -4.626 20.938 -7.892 1.00 43.32 C ATOM 342 CD ARG A 24 -5.054 22.251 -8.529 1.00 10.33 C ATOM 343 NE ARG A 24 -6.416 22.623 -8.154 1.00 24.15 N ATOM 344 CZ ARG A 24 -6.888 23.862 -8.233 1.00 44.01 C ATOM 345 NH1 ARG A 24 -6.112 24.843 -8.673 1.00 0.44 N ATOM 346 NH2 ARG A 24 -8.138 24.121 -7.873 1.00 52.42 N ATOM 0 H ARG A 24 -3.948 18.004 -7.296 1.00 33.41 H new ATOM 0 HA ARG A 24 -6.589 19.219 -7.121 1.00 21.42 H new ATOM 0 HB2 ARG A 24 -4.362 19.260 -9.192 1.00 12.20 H new ATOM 0 HB3 ARG A 24 -5.888 20.097 -9.401 1.00 12.20 H new ATOM 0 HG2 ARG A 24 -4.973 20.903 -6.859 1.00 43.32 H new ATOM 0 HG3 ARG A 24 -3.538 20.883 -7.865 1.00 43.32 H new ATOM 0 HD2 ARG A 24 -4.366 23.041 -8.228 1.00 10.33 H new ATOM 0 HD3 ARG A 24 -4.987 22.167 -9.614 1.00 10.33 H new ATOM 0 HE ARG A 24 -7.039 21.891 -7.813 1.00 24.15 H new ATOM 0 HH11 ARG A 24 -5.151 24.647 -8.952 1.00 0.44 H new ATOM 0 HH12 ARG A 24 -6.476 25.794 -8.733 1.00 0.44 H new ATOM 0 HH21 ARG A 24 -8.738 23.368 -7.535 1.00 52.42 H new ATOM 0 HH22 ARG A 24 -8.499 25.073 -7.934 1.00 52.42 H new ATOM 360 N HIS A 25 -5.855 16.837 -9.300 1.00 31.13 N ATOM 361 CA HIS A 25 -6.443 15.815 -10.158 1.00 60.32 C ATOM 362 C HIS A 25 -7.116 14.728 -9.326 1.00 34.32 C ATOM 363 O HIS A 25 -8.093 14.116 -9.758 1.00 4.40 O ATOM 364 CB HIS A 25 -5.372 15.195 -11.056 1.00 42.45 C ATOM 365 CG HIS A 25 -5.053 16.021 -12.265 1.00 3.04 C ATOM 366 ND1 HIS A 25 -5.609 15.787 -13.504 1.00 54.33 N ATOM 367 CD2 HIS A 25 -4.230 17.085 -12.418 1.00 30.12 C ATOM 368 CE1 HIS A 25 -5.142 16.671 -14.368 1.00 64.42 C ATOM 369 NE2 HIS A 25 -4.303 17.470 -13.734 1.00 21.11 N ATOM 0 H HIS A 25 -4.835 16.830 -9.273 1.00 31.13 H new ATOM 0 HA HIS A 25 -7.199 16.291 -10.782 1.00 60.32 H new ATOM 0 HB2 HIS A 25 -4.461 15.050 -10.475 1.00 42.45 H new ATOM 0 HB3 HIS A 25 -5.706 14.208 -11.378 1.00 42.45 H new ATOM 0 HD1 HIS A 25 -6.277 15.047 -13.720 1.00 54.33 H new ATOM 0 HD2 HIS A 25 -3.628 17.545 -11.648 1.00 30.12 H new ATOM 0 HE1 HIS A 25 -5.402 16.730 -15.415 1.00 64.42 H new ATOM 377 N GLY A 26 -6.587 14.492 -8.129 1.00 62.32 N ATOM 378 CA GLY A 26 -7.149 13.478 -7.256 1.00 61.11 C ATOM 379 C GLY A 26 -6.529 12.113 -7.478 1.00 64.32 C ATOM 380 O GLY A 26 -7.080 11.097 -7.054 1.00 63.01 O ATOM 0 H GLY A 26 -5.779 14.985 -7.748 1.00 62.32 H new ATOM 0 HA2 GLY A 26 -7.003 13.775 -6.218 1.00 61.11 H new ATOM 0 HA3 GLY A 26 -8.225 13.416 -7.421 1.00 61.11 H new ATOM 384 N TRP A 27 -5.381 12.088 -8.146 1.00 3.14 N ATOM 385 CA TRP A 27 -4.686 10.836 -8.425 1.00 0.42 C ATOM 386 C TRP A 27 -3.217 11.089 -8.744 1.00 24.10 C ATOM 387 O TRP A 27 -2.826 12.209 -9.074 1.00 54.24 O ATOM 388 CB TRP A 27 -5.356 10.107 -9.590 1.00 63.43 C ATOM 389 CG TRP A 27 -5.367 10.901 -10.861 1.00 43.21 C ATOM 390 CD1 TRP A 27 -4.280 11.350 -11.556 1.00 55.34 C ATOM 391 CD2 TRP A 27 -6.520 11.342 -11.586 1.00 60.22 C ATOM 392 NE1 TRP A 27 -4.689 12.044 -12.670 1.00 70.31 N ATOM 393 CE2 TRP A 27 -6.058 12.052 -12.712 1.00 11.04 C ATOM 394 CE3 TRP A 27 -7.897 11.204 -11.396 1.00 34.23 C ATOM 395 CZ2 TRP A 27 -6.926 12.622 -13.639 1.00 61.03 C ATOM 396 CZ3 TRP A 27 -8.757 11.770 -12.317 1.00 54.41 C ATOM 397 CH2 TRP A 27 -8.269 12.472 -13.428 1.00 35.41 C ATOM 0 H TRP A 27 -4.912 12.920 -8.504 1.00 3.14 H new ATOM 0 HA TRP A 27 -4.742 10.211 -7.534 1.00 0.42 H new ATOM 0 HB2 TRP A 27 -4.839 9.163 -9.764 1.00 63.43 H new ATOM 0 HB3 TRP A 27 -6.382 9.862 -9.314 1.00 63.43 H new ATOM 0 HD1 TRP A 27 -3.251 11.184 -11.272 1.00 55.34 H new ATOM 0 HE1 TRP A 27 -4.073 12.482 -13.355 1.00 70.31 H new ATOM 0 HE3 TRP A 27 -8.283 10.664 -10.544 1.00 34.23 H new ATOM 0 HZ2 TRP A 27 -6.552 13.164 -14.495 1.00 61.03 H new ATOM 0 HZ3 TRP A 27 -9.823 11.670 -12.179 1.00 54.41 H new ATOM 0 HH2 TRP A 27 -8.967 12.903 -14.131 1.00 35.41 H new ATOM 408 N CYS A 28 -2.405 10.041 -8.643 1.00 52.45 N ATOM 409 CA CYS A 28 -0.978 10.149 -8.921 1.00 51.53 C ATOM 410 C CYS A 28 -0.734 10.508 -10.384 1.00 54.43 C ATOM 411 O CYS A 28 -1.220 9.831 -11.290 1.00 53.33 O ATOM 412 CB CYS A 28 -0.270 8.836 -8.582 1.00 54.12 C ATOM 413 SG CYS A 28 -0.509 8.285 -6.862 1.00 50.33 S ATOM 0 H CYS A 28 -2.712 9.107 -8.371 1.00 52.45 H new ATOM 0 HA CYS A 28 -0.571 10.945 -8.297 1.00 51.53 H new ATOM 0 HB2 CYS A 28 -0.629 8.058 -9.255 1.00 54.12 H new ATOM 0 HB3 CYS A 28 0.797 8.952 -8.770 1.00 54.12 H new ATOM 418 N VAL A 29 0.022 11.579 -10.607 1.00 61.52 N ATOM 419 CA VAL A 29 0.332 12.027 -11.959 1.00 41.43 C ATOM 420 C VAL A 29 1.823 11.904 -12.251 1.00 63.40 C ATOM 421 O VAL A 29 2.641 11.822 -11.334 1.00 73.12 O ATOM 422 CB VAL A 29 -0.103 13.488 -12.179 1.00 53.43 C ATOM 423 CG1 VAL A 29 -1.620 13.603 -12.158 1.00 61.43 C ATOM 424 CG2 VAL A 29 0.522 14.394 -11.130 1.00 4.24 C ATOM 0 H VAL A 29 0.431 12.152 -9.869 1.00 61.52 H new ATOM 0 HA VAL A 29 -0.223 11.383 -12.641 1.00 41.43 H new ATOM 0 HB VAL A 29 0.249 13.809 -13.160 1.00 53.43 H new ATOM 0 HG11 VAL A 29 -1.908 14.642 -12.315 1.00 61.43 H new ATOM 0 HG12 VAL A 29 -2.043 12.985 -12.951 1.00 61.43 H new ATOM 0 HG13 VAL A 29 -1.997 13.264 -11.193 1.00 61.43 H new ATOM 0 HG21 VAL A 29 0.204 15.422 -11.301 1.00 4.24 H new ATOM 0 HG22 VAL A 29 0.203 14.076 -10.138 1.00 4.24 H new ATOM 0 HG23 VAL A 29 1.608 14.334 -11.198 1.00 4.24 H new ATOM 434 N TRP A 30 2.170 11.891 -13.533 1.00 23.12 N ATOM 435 CA TRP A 30 3.565 11.778 -13.946 1.00 34.51 C ATOM 436 C TRP A 30 4.400 12.911 -13.360 1.00 32.40 C ATOM 437 O TRP A 30 4.157 14.084 -13.644 1.00 30.35 O ATOM 438 CB TRP A 30 3.668 11.787 -15.472 1.00 2.41 C ATOM 439 CG TRP A 30 3.132 10.542 -16.112 1.00 4.53 C ATOM 440 CD1 TRP A 30 2.207 10.469 -17.113 1.00 73.11 C ATOM 441 CD2 TRP A 30 3.489 9.193 -15.792 1.00 52.11 C ATOM 442 NE1 TRP A 30 1.966 9.155 -17.435 1.00 61.13 N ATOM 443 CE2 TRP A 30 2.741 8.353 -16.640 1.00 31.21 C ATOM 444 CE3 TRP A 30 4.368 8.613 -14.874 1.00 43.11 C ATOM 445 CZ2 TRP A 30 2.846 6.965 -16.594 1.00 5.20 C ATOM 446 CZ3 TRP A 30 4.472 7.236 -14.830 1.00 33.25 C ATOM 447 CH2 TRP A 30 3.715 6.424 -15.685 1.00 41.34 C ATOM 0 H TRP A 30 1.506 11.957 -14.304 1.00 23.12 H new ATOM 0 HA TRP A 30 3.955 10.833 -13.568 1.00 34.51 H new ATOM 0 HB2 TRP A 30 3.125 12.649 -15.860 1.00 2.41 H new ATOM 0 HB3 TRP A 30 4.712 11.913 -15.758 1.00 2.41 H new ATOM 0 HD1 TRP A 30 1.734 11.319 -17.583 1.00 73.11 H new ATOM 0 HE1 TRP A 30 1.315 8.830 -18.150 1.00 61.13 H new ATOM 0 HE3 TRP A 30 4.956 9.230 -14.211 1.00 43.11 H new ATOM 0 HZ2 TRP A 30 2.263 6.338 -17.252 1.00 5.20 H new ATOM 0 HZ3 TRP A 30 5.149 6.777 -14.124 1.00 33.25 H new ATOM 0 HH2 TRP A 30 3.819 5.351 -15.626 1.00 41.34 H new ATOM 458 N ASP A 31 5.384 12.553 -12.542 1.00 73.34 N ATOM 459 CA ASP A 31 6.256 13.540 -11.918 1.00 10.35 C ATOM 460 C ASP A 31 7.162 14.198 -12.954 1.00 24.34 C ATOM 461 O ASP A 31 7.946 13.526 -13.623 1.00 3.12 O ATOM 462 CB ASP A 31 7.101 12.886 -10.824 1.00 5.02 C ATOM 463 CG ASP A 31 7.944 13.892 -10.064 1.00 31.41 C ATOM 464 OD1 ASP A 31 7.692 15.107 -10.208 1.00 31.52 O ATOM 465 OD2 ASP A 31 8.855 13.464 -9.325 1.00 34.24 O ATOM 0 H ASP A 31 5.597 11.586 -12.296 1.00 73.34 H new ATOM 0 HA ASP A 31 5.629 14.311 -11.470 1.00 10.35 H new ATOM 0 HB2 ASP A 31 6.446 12.364 -10.126 1.00 5.02 H new ATOM 0 HB3 ASP A 31 7.752 12.135 -11.272 1.00 5.02 H new ATOM 470 N GLY A 32 7.048 15.516 -13.081 1.00 43.40 N ATOM 471 CA GLY A 32 7.862 16.242 -14.038 1.00 43.33 C ATOM 472 C GLY A 32 7.047 16.800 -15.188 1.00 32.20 C ATOM 473 O GLY A 32 7.494 17.702 -15.897 1.00 14.54 O ATOM 0 H GLY A 32 6.406 16.094 -12.538 1.00 43.40 H new ATOM 0 HA2 GLY A 32 8.373 17.059 -13.529 1.00 43.33 H new ATOM 0 HA3 GLY A 32 8.633 15.579 -14.431 1.00 43.33 H new ATOM 477 N THR A 33 5.846 16.260 -15.376 1.00 42.53 N ATOM 478 CA THR A 33 4.967 16.707 -16.450 1.00 5.33 C ATOM 479 C THR A 33 3.752 17.441 -15.895 1.00 53.14 C ATOM 480 O THR A 33 3.294 18.428 -16.472 1.00 12.13 O ATOM 481 CB THR A 33 4.490 15.525 -17.313 1.00 75.23 C ATOM 482 OG1 THR A 33 3.505 14.766 -16.603 1.00 31.32 O ATOM 483 CG2 THR A 33 5.656 14.624 -17.691 1.00 50.32 C ATOM 0 H THR A 33 5.460 15.513 -14.799 1.00 42.53 H new ATOM 0 HA THR A 33 5.547 17.389 -17.071 1.00 5.33 H new ATOM 0 HB THR A 33 4.051 15.926 -18.227 1.00 75.23 H new ATOM 0 HG1 THR A 33 3.775 14.676 -15.665 1.00 31.32 H new ATOM 0 HG21 THR A 33 5.293 13.796 -18.301 1.00 50.32 H new ATOM 0 HG22 THR A 33 6.390 15.197 -18.257 1.00 50.32 H new ATOM 0 HG23 THR A 33 6.121 14.232 -16.786 1.00 50.32 H new