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= -0.182 USER MOD Set 1.2: A 25 HIS : no HE2:sc= 0.207 K(o=0.025,f=-0.95) USER MOD Single : A 1 GLU N :NH3+ -172:sc= -0.248 (180deg=-0.522) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0.0736 USER MOD Single : A 13 GLN :FLIP amide:sc= -0.16 F(o=-2.4,f=-0.16) 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=-0.016) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 1.239 -0.234 -0.205 1.00 64.15 N ATOM 2 CA GLU A 1 2.276 -0.007 -1.205 1.00 42.14 C ATOM 3 C GLU A 1 2.017 1.285 -1.974 1.00 55.35 C ATOM 4 O GLU A 1 0.991 1.940 -1.783 1.00 5.13 O ATOM 5 CB GLU A 1 2.346 -1.187 -2.177 1.00 52.43 C ATOM 6 CG GLU A 1 2.659 -2.512 -1.504 1.00 64.22 C ATOM 7 CD GLU A 1 1.438 -3.146 -0.866 1.00 5.53 C ATOM 8 OE1 GLU A 1 0.596 -3.692 -1.608 1.00 41.20 O ATOM 9 OE2 GLU A 1 1.326 -3.095 0.377 1.00 1.21 O ATOM 0 H1 GLU A 1 1.506 -1.041 0.395 1.00 64.15 H new ATOM 0 H2 GLU A 1 1.134 0.616 0.385 1.00 64.15 H new ATOM 0 H3 GLU A 1 0.337 -0.439 -0.681 1.00 64.15 H new ATOM 0 HA GLU A 1 3.231 0.084 -0.687 1.00 42.14 H new ATOM 0 HB2 GLU A 1 1.394 -1.272 -2.702 1.00 52.43 H new ATOM 0 HB3 GLU A 1 3.108 -0.982 -2.929 1.00 52.43 H new ATOM 0 HG2 GLU A 1 3.078 -3.199 -2.240 1.00 64.22 H new ATOM 0 HG3 GLU A 1 3.423 -2.357 -0.742 1.00 64.22 H new ATOM 16 N CYS A 2 2.953 1.647 -2.845 1.00 72.23 N ATOM 17 CA CYS A 2 2.828 2.860 -3.643 1.00 51.44 C ATOM 18 C CYS A 2 1.852 2.654 -4.798 1.00 73.01 C ATOM 19 O CYS A 2 1.714 1.547 -5.318 1.00 25.50 O ATOM 20 CB CYS A 2 4.195 3.282 -4.186 1.00 12.00 C ATOM 21 SG CYS A 2 4.831 2.209 -5.513 1.00 64.41 S ATOM 0 H CYS A 2 3.807 1.117 -3.016 1.00 72.23 H new ATOM 0 HA CYS A 2 2.440 3.649 -2.999 1.00 51.44 H new ATOM 0 HB2 CYS A 2 4.126 4.303 -4.561 1.00 12.00 H new ATOM 0 HB3 CYS A 2 4.913 3.292 -3.366 1.00 12.00 H new ATOM 26 N ARG A 3 1.176 3.728 -5.194 1.00 4.11 N ATOM 27 CA ARG A 3 0.213 3.665 -6.286 1.00 14.01 C ATOM 28 C ARG A 3 0.839 4.143 -7.592 1.00 42.54 C ATOM 29 O ARG A 3 1.827 4.878 -7.586 1.00 43.13 O ATOM 30 CB ARG A 3 -1.018 4.512 -5.958 1.00 11.32 C ATOM 31 CG ARG A 3 -1.675 4.146 -4.637 1.00 52.11 C ATOM 32 CD ARG A 3 -3.115 3.698 -4.836 1.00 44.14 C ATOM 33 NE ARG A 3 -3.670 3.088 -3.631 1.00 63.33 N ATOM 34 CZ ARG A 3 -4.730 2.287 -3.634 1.00 42.24 C ATOM 35 NH1 ARG A 3 -5.346 2.002 -4.773 1.00 63.33 N ATOM 36 NH2 ARG A 3 -5.176 1.770 -2.497 1.00 5.14 N ATOM 0 H ARG A 3 1.278 4.652 -4.774 1.00 4.11 H new ATOM 0 HA ARG A 3 -0.091 2.626 -6.409 1.00 14.01 H new ATOM 0 HB2 ARG A 3 -0.729 5.563 -5.932 1.00 11.32 H new ATOM 0 HB3 ARG A 3 -1.748 4.402 -6.760 1.00 11.32 H new ATOM 0 HG2 ARG A 3 -1.108 3.349 -4.156 1.00 52.11 H new ATOM 0 HG3 ARG A 3 -1.649 5.005 -3.966 1.00 52.11 H new ATOM 0 HD2 ARG A 3 -3.725 4.555 -5.122 1.00 44.14 H new ATOM 0 HD3 ARG A 3 -3.162 2.984 -5.658 1.00 44.14 H new ATOM 0 HE ARG A 3 -3.219 3.288 -2.738 1.00 63.33 H new ATOM 0 HH11 ARG A 3 -5.006 2.398 -5.649 1.00 63.33 H new ATOM 0 HH12 ARG A 3 -6.160 1.387 -4.773 1.00 63.33 H new ATOM 0 HH21 ARG A 3 -4.705 1.987 -1.619 1.00 5.14 H new ATOM 0 HH22 ARG A 3 -5.990 1.155 -2.501 1.00 5.14 H new ATOM 50 N TYR A 4 0.259 3.722 -8.710 1.00 75.31 N ATOM 51 CA TYR A 4 0.761 4.104 -10.024 1.00 44.41 C ATOM 52 C TYR A 4 -0.071 5.237 -10.617 1.00 71.25 C ATOM 53 O TYR A 4 -0.941 5.797 -9.951 1.00 54.01 O ATOM 54 CB TYR A 4 0.751 2.900 -10.968 1.00 4.54 C ATOM 55 CG TYR A 4 -0.615 2.277 -11.139 1.00 73.11 C ATOM 56 CD1 TYR A 4 -1.052 1.269 -10.288 1.00 13.31 C ATOM 57 CD2 TYR A 4 -1.469 2.694 -12.152 1.00 51.35 C ATOM 58 CE1 TYR A 4 -2.300 0.696 -10.441 1.00 1.00 C ATOM 59 CE2 TYR A 4 -2.719 2.128 -12.312 1.00 61.11 C ATOM 60 CZ TYR A 4 -3.130 1.129 -11.454 1.00 44.01 C ATOM 61 OH TYR A 4 -4.373 0.561 -11.611 1.00 13.22 O ATOM 0 H TYR A 4 -0.561 3.115 -8.732 1.00 75.31 H new ATOM 0 HA TYR A 4 1.786 4.454 -9.905 1.00 44.41 H new ATOM 0 HB2 TYR A 4 1.124 3.211 -11.944 1.00 4.54 H new ATOM 0 HB3 TYR A 4 1.440 2.146 -10.589 1.00 4.54 H new ATOM 0 HD1 TYR A 4 -0.405 0.928 -9.493 1.00 13.31 H new ATOM 0 HD2 TYR A 4 -1.150 3.475 -12.827 1.00 51.35 H new ATOM 0 HE1 TYR A 4 -2.624 -0.087 -9.771 1.00 1.00 H new ATOM 0 HE2 TYR A 4 -3.371 2.466 -13.104 1.00 61.11 H new ATOM 0 HH TYR A 4 -4.831 0.980 -12.369 1.00 13.22 H new ATOM 71 N TRP A 5 0.203 5.567 -11.874 1.00 54.22 N ATOM 72 CA TRP A 5 -0.521 6.632 -12.559 1.00 50.32 C ATOM 73 C TRP A 5 -2.028 6.441 -12.424 1.00 4.31 C ATOM 74 O TRP A 5 -2.542 5.336 -12.603 1.00 1.42 O ATOM 75 CB TRP A 5 -0.130 6.673 -14.037 1.00 55.45 C ATOM 76 CG TRP A 5 -0.435 7.985 -14.696 1.00 70.21 C ATOM 77 CD1 TRP A 5 -0.132 9.229 -14.223 1.00 44.51 C ATOM 78 CD2 TRP A 5 -1.104 8.181 -15.947 1.00 34.35 C ATOM 79 NE1 TRP A 5 -0.572 10.187 -15.104 1.00 51.52 N ATOM 80 CE2 TRP A 5 -1.171 9.570 -16.170 1.00 34.11 C ATOM 81 CE3 TRP A 5 -1.652 7.318 -16.900 1.00 43.10 C ATOM 82 CZ2 TRP A 5 -1.765 10.113 -17.306 1.00 62.04 C ATOM 83 CZ3 TRP A 5 -2.241 7.859 -18.027 1.00 65.32 C ATOM 84 CH2 TRP A 5 -2.293 9.245 -18.223 1.00 43.23 C ATOM 0 H TRP A 5 0.921 5.113 -12.439 1.00 54.22 H new ATOM 0 HA TRP A 5 -0.251 7.579 -12.092 1.00 50.32 H new ATOM 0 HB2 TRP A 5 0.936 6.467 -14.129 1.00 55.45 H new ATOM 0 HB3 TRP A 5 -0.655 5.878 -14.567 1.00 55.45 H new ATOM 0 HD1 TRP A 5 0.379 9.431 -13.293 1.00 44.51 H new ATOM 0 HE1 TRP A 5 -0.469 11.195 -14.984 1.00 51.52 H new ATOM 0 HE3 TRP A 5 -1.616 6.248 -16.758 1.00 43.10 H new ATOM 0 HZ2 TRP A 5 -1.808 11.181 -17.458 1.00 62.04 H new ATOM 0 HZ3 TRP A 5 -2.669 7.202 -18.770 1.00 65.32 H new ATOM 0 HH2 TRP A 5 -2.759 9.636 -19.115 1.00 43.23 H new ATOM 95 N LEU A 6 -2.731 7.523 -12.107 1.00 44.03 N ATOM 96 CA LEU A 6 -4.180 7.474 -11.948 1.00 40.13 C ATOM 97 C LEU A 6 -4.578 6.436 -10.904 1.00 55.11 C ATOM 98 O LEU A 6 -5.691 5.912 -10.928 1.00 14.32 O ATOM 99 CB LEU A 6 -4.849 7.152 -13.286 1.00 21.34 C ATOM 100 CG LEU A 6 -4.297 7.888 -14.507 1.00 11.11 C ATOM 101 CD1 LEU A 6 -5.182 7.647 -15.720 1.00 42.22 C ATOM 102 CD2 LEU A 6 -4.175 9.378 -14.221 1.00 63.31 C ATOM 0 H LEU A 6 -2.321 8.445 -11.955 1.00 44.03 H new ATOM 0 HA LEU A 6 -4.517 8.453 -11.607 1.00 40.13 H new ATOM 0 HB2 LEU A 6 -4.763 6.080 -13.464 1.00 21.34 H new ATOM 0 HB3 LEU A 6 -5.912 7.377 -13.201 1.00 21.34 H new ATOM 0 HG LEU A 6 -3.303 7.497 -14.725 1.00 11.11 H new ATOM 0 HD11 LEU A 6 -4.774 8.179 -16.580 1.00 42.22 H new ATOM 0 HD12 LEU A 6 -5.219 6.580 -15.937 1.00 42.22 H new ATOM 0 HD13 LEU A 6 -6.189 8.010 -15.514 1.00 42.22 H new ATOM 0 HD21 LEU A 6 -3.781 9.886 -15.101 1.00 63.31 H new ATOM 0 HD22 LEU A 6 -5.157 9.783 -13.978 1.00 63.31 H new ATOM 0 HD23 LEU A 6 -3.500 9.533 -13.379 1.00 63.31 H new ATOM 114 N GLY A 7 -3.661 6.145 -9.986 1.00 74.13 N ATOM 115 CA GLY A 7 -3.937 5.172 -8.945 1.00 1.41 C ATOM 116 C GLY A 7 -4.928 5.686 -7.919 1.00 44.22 C ATOM 117 O GLY A 7 -5.790 4.944 -7.453 1.00 33.53 O ATOM 0 H GLY A 7 -2.733 6.565 -9.945 1.00 74.13 H new ATOM 0 HA2 GLY A 7 -4.327 4.261 -9.398 1.00 1.41 H new ATOM 0 HA3 GLY A 7 -3.006 4.906 -8.445 1.00 1.41 H new ATOM 121 N GLY A 8 -4.803 6.962 -7.565 1.00 71.14 N ATOM 122 CA GLY A 8 -5.700 7.552 -6.589 1.00 72.11 C ATOM 123 C GLY A 8 -5.061 7.686 -5.221 1.00 72.11 C ATOM 124 O GLY A 8 -5.241 6.827 -4.357 1.00 1.42 O ATOM 0 H GLY A 8 -4.097 7.597 -7.937 1.00 71.14 H new ATOM 0 HA2 GLY A 8 -6.015 8.536 -6.937 1.00 72.11 H new ATOM 0 HA3 GLY A 8 -6.598 6.940 -6.509 1.00 72.11 H new ATOM 128 N CYS A 9 -4.311 8.765 -5.023 1.00 74.12 N ATOM 129 CA CYS A 9 -3.641 9.008 -3.752 1.00 10.24 C ATOM 130 C CYS A 9 -4.617 9.567 -2.720 1.00 71.13 C ATOM 131 O CYS A 9 -5.823 9.630 -2.962 1.00 24.15 O ATOM 132 CB CYS A 9 -2.474 9.979 -3.944 1.00 32.11 C ATOM 133 SG CYS A 9 -2.983 11.698 -4.268 1.00 23.05 S ATOM 0 H CYS A 9 -4.152 9.485 -5.728 1.00 74.12 H new ATOM 0 HA CYS A 9 -3.257 8.056 -3.385 1.00 10.24 H new ATOM 0 HB2 CYS A 9 -1.848 9.959 -3.052 1.00 32.11 H new ATOM 0 HB3 CYS A 9 -1.858 9.631 -4.774 1.00 32.11 H new ATOM 138 N SER A 10 -4.087 9.972 -1.570 1.00 71.45 N ATOM 139 CA SER A 10 -4.911 10.522 -0.501 1.00 31.14 C ATOM 140 C SER A 10 -4.075 11.382 0.442 1.00 65.12 C ATOM 141 O SER A 10 -2.920 11.696 0.153 1.00 54.22 O ATOM 142 CB SER A 10 -5.586 9.395 0.283 1.00 21.43 C ATOM 143 OG SER A 10 -6.795 9.838 0.875 1.00 21.30 O ATOM 0 H SER A 10 -3.091 9.929 -1.355 1.00 71.45 H new ATOM 0 HA SER A 10 -5.678 11.150 -0.954 1.00 31.14 H new ATOM 0 HB2 SER A 10 -5.789 8.556 -0.383 1.00 21.43 H new ATOM 0 HB3 SER A 10 -4.910 9.031 1.057 1.00 21.43 H new ATOM 0 HG SER A 10 -7.208 9.099 1.369 1.00 21.30 H new ATOM 149 N ALA A 11 -4.666 11.759 1.570 1.00 12.24 N ATOM 150 CA ALA A 11 -3.976 12.581 2.557 1.00 53.11 C ATOM 151 C ALA A 11 -2.923 11.772 3.305 1.00 24.23 C ATOM 152 O ALA A 11 -1.983 12.330 3.870 1.00 30.34 O ATOM 153 CB ALA A 11 -4.975 13.182 3.534 1.00 12.44 C ATOM 0 H ALA A 11 -5.622 11.508 1.824 1.00 12.24 H new ATOM 0 HA ALA A 11 -3.469 13.389 2.030 1.00 53.11 H new ATOM 0 HB1 ALA A 11 -4.446 13.793 4.265 1.00 12.44 H new ATOM 0 HB2 ALA A 11 -5.688 13.802 2.990 1.00 12.44 H new ATOM 0 HB3 ALA A 11 -5.508 12.382 4.048 1.00 12.44 H new ATOM 159 N GLY A 12 -3.086 10.452 3.305 1.00 10.23 N ATOM 160 CA GLY A 12 -2.141 9.588 3.988 1.00 35.34 C ATOM 161 C GLY A 12 -1.589 8.504 3.084 1.00 31.44 C ATOM 162 O GLY A 12 -1.091 7.484 3.561 1.00 4.41 O ATOM 0 H GLY A 12 -3.855 9.966 2.844 1.00 10.23 H new ATOM 0 HA2 GLY A 12 -1.318 10.189 4.374 1.00 35.34 H new ATOM 0 HA3 GLY A 12 -2.630 9.127 4.846 1.00 35.34 H new ATOM 166 N GLN A 13 -1.679 8.723 1.777 1.00 73.14 N ATOM 167 CA GLN A 13 -1.186 7.755 0.804 1.00 33.54 C ATOM 168 C GLN A 13 0.062 8.277 0.100 1.00 33.04 C ATOM 169 O GLN A 13 0.480 9.415 0.318 1.00 65.52 O ATOM 170 CB GLN A 13 -2.272 7.436 -0.225 1.00 43.34 C ATOM 171 CG GLN A 13 -3.015 6.140 0.055 1.00 52.40 C ATOM 172 CD GLN A 13 -3.891 5.707 -1.104 1.00 40.43 C ATOM 173 OE1 GLN A 13 -3.310 5.653 -2.297 1.00 2.11 O flip ATOM 174 NE2 GLN A 13 -5.077 5.425 -0.930 1.00 72.12 N flip ATOM 0 H GLN A 13 -2.089 9.562 1.367 1.00 73.14 H new ATOM 0 HA GLN A 13 -0.923 6.842 1.339 1.00 33.54 H new ATOM 0 HB2 GLN A 13 -2.988 8.257 -0.251 1.00 43.34 H new ATOM 0 HB3 GLN A 13 -1.818 7.378 -1.214 1.00 43.34 H new ATOM 0 HG2 GLN A 13 -2.294 5.353 0.274 1.00 52.40 H new ATOM 0 HG3 GLN A 13 -3.632 6.264 0.945 1.00 52.40 H new ATOM 0 HE21 GLN A 13 -5.483 5.480 0.004 1.00 72.12 H new ATOM 0 HE22 GLN A 13 -5.654 5.136 -1.720 1.00 72.12 H new ATOM 183 N THR A 14 0.653 7.438 -0.745 1.00 3.51 N ATOM 184 CA THR A 14 1.854 7.815 -1.480 1.00 22.23 C ATOM 185 C THR A 14 1.780 7.350 -2.930 1.00 21.45 C ATOM 186 O THR A 14 0.915 6.552 -3.293 1.00 23.11 O ATOM 187 CB THR A 14 3.119 7.226 -0.828 1.00 5.04 C ATOM 188 OG1 THR A 14 2.918 7.071 0.582 1.00 54.25 O ATOM 189 CG2 THR A 14 4.324 8.121 -1.077 1.00 54.52 C ATOM 0 H THR A 14 0.320 6.493 -0.937 1.00 3.51 H new ATOM 0 HA THR A 14 1.913 8.903 -1.453 1.00 22.23 H new ATOM 0 HB THR A 14 3.311 6.251 -1.277 1.00 5.04 H new ATOM 0 HG1 THR A 14 3.726 6.695 0.988 1.00 54.25 H new ATOM 0 HG21 THR A 14 5.205 7.684 -0.607 1.00 54.52 H new ATOM 0 HG22 THR A 14 4.493 8.213 -2.150 1.00 54.52 H new ATOM 0 HG23 THR A 14 4.138 9.108 -0.653 1.00 54.52 H new ATOM 197 N CYS A 15 2.692 7.852 -3.755 1.00 3.23 N ATOM 198 CA CYS A 15 2.731 7.488 -5.166 1.00 1.22 C ATOM 199 C CYS A 15 4.101 6.935 -5.548 1.00 2.44 C ATOM 200 O CYS A 15 5.132 7.423 -5.082 1.00 14.11 O ATOM 201 CB CYS A 15 2.398 8.701 -6.036 1.00 51.53 C ATOM 202 SG CYS A 15 0.729 9.378 -5.761 1.00 42.40 S ATOM 0 H CYS A 15 3.415 8.513 -3.470 1.00 3.23 H new ATOM 0 HA CYS A 15 1.985 6.711 -5.336 1.00 1.22 H new ATOM 0 HB2 CYS A 15 3.132 9.484 -5.845 1.00 51.53 H new ATOM 0 HB3 CYS A 15 2.496 8.421 -7.085 1.00 51.53 H new ATOM 207 N CYS A 16 4.105 5.914 -6.398 1.00 40.51 N ATOM 208 CA CYS A 16 5.347 5.294 -6.843 1.00 51.14 C ATOM 209 C CYS A 16 6.298 6.337 -7.423 1.00 64.31 C ATOM 210 O CYS A 16 5.946 7.509 -7.557 1.00 64.22 O ATOM 211 CB CYS A 16 5.056 4.215 -7.889 1.00 4.52 C ATOM 212 SG CYS A 16 4.098 2.803 -7.253 1.00 72.21 S ATOM 0 H CYS A 16 3.261 5.498 -6.793 1.00 40.51 H new ATOM 0 HA CYS A 16 5.825 4.833 -5.978 1.00 51.14 H new ATOM 0 HB2 CYS A 16 4.511 4.666 -8.719 1.00 4.52 H new ATOM 0 HB3 CYS A 16 6.001 3.848 -8.290 1.00 4.52 H new ATOM 217 N LYS A 17 7.506 5.902 -7.766 1.00 22.43 N ATOM 218 CA LYS A 17 8.510 6.795 -8.333 1.00 35.13 C ATOM 219 C LYS A 17 8.023 7.394 -9.649 1.00 25.53 C ATOM 220 O LYS A 17 7.156 6.829 -10.316 1.00 41.12 O ATOM 221 CB LYS A 17 9.823 6.043 -8.557 1.00 25.14 C ATOM 222 CG LYS A 17 11.045 6.945 -8.575 1.00 2.25 C ATOM 223 CD LYS A 17 12.330 6.147 -8.430 1.00 0.11 C ATOM 224 CE LYS A 17 13.537 6.943 -8.902 1.00 51.24 C ATOM 225 NZ LYS A 17 14.794 6.486 -8.247 1.00 52.24 N ATOM 0 H LYS A 17 7.814 4.935 -7.661 1.00 22.43 H new ATOM 0 HA LYS A 17 8.680 7.606 -7.625 1.00 35.13 H new ATOM 0 HB2 LYS A 17 9.944 5.297 -7.771 1.00 25.14 H new ATOM 0 HB3 LYS A 17 9.766 5.503 -9.502 1.00 25.14 H new ATOM 0 HG2 LYS A 17 11.069 7.508 -9.508 1.00 2.25 H new ATOM 0 HG3 LYS A 17 10.974 7.672 -7.766 1.00 2.25 H new ATOM 0 HD2 LYS A 17 12.466 5.862 -7.387 1.00 0.11 H new ATOM 0 HD3 LYS A 17 12.254 5.225 -9.006 1.00 0.11 H new ATOM 0 HE2 LYS A 17 13.635 6.847 -9.983 1.00 51.24 H new ATOM 0 HE3 LYS A 17 13.380 8.000 -8.689 1.00 51.24 H new ATOM 0 HZ1 LYS A 17 15.593 7.053 -8.595 1.00 52.24 H new ATOM 0 HZ2 LYS A 17 14.710 6.602 -7.217 1.00 52.24 H new ATOM 0 HZ3 LYS A 17 14.957 5.484 -8.471 1.00 52.24 H new ATOM 239 N HIS A 18 8.589 8.539 -10.017 1.00 73.22 N ATOM 240 CA HIS A 18 8.214 9.213 -11.255 1.00 60.34 C ATOM 241 C HIS A 18 6.744 9.621 -11.228 1.00 42.22 C ATOM 242 O HIS A 18 6.132 9.844 -12.273 1.00 55.03 O ATOM 243 CB HIS A 18 8.481 8.304 -12.456 1.00 52.50 C ATOM 244 CG HIS A 18 9.782 8.586 -13.142 1.00 60.23 C ATOM 245 ND1 HIS A 18 9.883 8.822 -14.497 1.00 73.42 N ATOM 246 CD2 HIS A 18 11.041 8.670 -12.653 1.00 21.03 C ATOM 247 CE1 HIS A 18 11.148 9.037 -14.812 1.00 34.04 C ATOM 248 NE2 HIS A 18 11.871 8.951 -13.710 1.00 2.01 N ATOM 0 H HIS A 18 9.308 9.019 -9.476 1.00 73.22 H new ATOM 0 HA HIS A 18 8.821 10.114 -11.348 1.00 60.34 H new ATOM 0 HB2 HIS A 18 8.472 7.266 -12.125 1.00 52.50 H new ATOM 0 HB3 HIS A 18 7.669 8.417 -13.174 1.00 52.50 H new ATOM 0 HD2 HIS A 18 11.338 8.540 -11.623 1.00 21.03 H new ATOM 0 HE1 HIS A 18 11.526 9.247 -15.802 1.00 34.04 H new ATOM 0 HE2 HIS A 18 12.882 9.073 -13.653 1.00 2.01 H new ATOM 256 N LEU A 19 6.184 9.717 -10.028 1.00 20.15 N ATOM 257 CA LEU A 19 4.785 10.098 -9.864 1.00 24.00 C ATOM 258 C LEU A 19 4.605 10.997 -8.645 1.00 51.11 C ATOM 259 O LEU A 19 5.439 11.008 -7.740 1.00 10.23 O ATOM 260 CB LEU A 19 3.909 8.851 -9.727 1.00 4.54 C ATOM 261 CG LEU A 19 3.944 7.874 -10.902 1.00 51.10 C ATOM 262 CD1 LEU A 19 3.735 6.448 -10.417 1.00 10.03 C ATOM 263 CD2 LEU A 19 2.892 8.247 -11.937 1.00 31.25 C ATOM 0 H LEU A 19 6.677 9.536 -9.153 1.00 20.15 H new ATOM 0 HA LEU A 19 4.479 10.654 -10.750 1.00 24.00 H new ATOM 0 HB2 LEU A 19 4.211 8.316 -8.827 1.00 4.54 H new ATOM 0 HB3 LEU A 19 2.878 9.171 -9.577 1.00 4.54 H new ATOM 0 HG LEU A 19 4.926 7.936 -11.372 1.00 51.10 H new ATOM 0 HD11 LEU A 19 3.763 5.767 -11.267 1.00 10.03 H new ATOM 0 HD12 LEU A 19 4.525 6.183 -9.714 1.00 10.03 H new ATOM 0 HD13 LEU A 19 2.767 6.370 -9.922 1.00 10.03 H new ATOM 0 HD21 LEU A 19 2.931 7.541 -12.766 1.00 31.25 H new ATOM 0 HD22 LEU A 19 1.903 8.214 -11.479 1.00 31.25 H new ATOM 0 HD23 LEU A 19 3.087 9.253 -12.308 1.00 31.25 H new ATOM 275 N VAL A 20 3.509 11.749 -8.628 1.00 32.02 N ATOM 276 CA VAL A 20 3.217 12.649 -7.519 1.00 14.13 C ATOM 277 C VAL A 20 1.730 12.639 -7.179 1.00 63.44 C ATOM 278 O VAL A 20 0.880 12.549 -8.066 1.00 24.21 O ATOM 279 CB VAL A 20 3.649 14.092 -7.838 1.00 52.43 C ATOM 280 CG1 VAL A 20 5.162 14.227 -7.760 1.00 71.43 C ATOM 281 CG2 VAL A 20 3.138 14.510 -9.209 1.00 62.21 C ATOM 0 H VAL A 20 2.809 11.753 -9.370 1.00 32.02 H new ATOM 0 HA VAL A 20 3.785 12.288 -6.662 1.00 14.13 H new ATOM 0 HB VAL A 20 3.211 14.757 -7.094 1.00 52.43 H new ATOM 0 HG11 VAL A 20 5.448 15.254 -7.989 1.00 71.43 H new ATOM 0 HG12 VAL A 20 5.499 13.972 -6.755 1.00 71.43 H new ATOM 0 HG13 VAL A 20 5.625 13.553 -8.480 1.00 71.43 H new ATOM 0 HG21 VAL A 20 3.452 15.532 -9.418 1.00 62.21 H new ATOM 0 HG22 VAL A 20 3.545 13.842 -9.968 1.00 62.21 H new ATOM 0 HG23 VAL A 20 2.049 14.455 -9.224 1.00 62.21 H new ATOM 291 N CYS A 21 1.423 12.731 -5.890 1.00 13.40 N ATOM 292 CA CYS A 21 0.039 12.733 -5.432 1.00 32.14 C ATOM 293 C CYS A 21 -0.665 14.026 -5.832 1.00 14.11 C ATOM 294 O CYS A 21 -0.569 15.038 -5.138 1.00 3.21 O ATOM 295 CB CYS A 21 -0.017 12.558 -3.913 1.00 35.42 C ATOM 296 SG CYS A 21 -1.681 12.769 -3.201 1.00 40.40 S ATOM 0 H CYS A 21 2.114 12.805 -5.144 1.00 13.40 H new ATOM 0 HA CYS A 21 -0.476 11.898 -5.907 1.00 32.14 H new ATOM 0 HB2 CYS A 21 0.352 11.564 -3.659 1.00 35.42 H new ATOM 0 HB3 CYS A 21 0.659 13.277 -3.450 1.00 35.42 H new ATOM 301 N SER A 22 -1.374 13.984 -6.956 1.00 11.24 N ATOM 302 CA SER A 22 -2.092 15.153 -7.451 1.00 21.13 C ATOM 303 C SER A 22 -3.336 15.423 -6.610 1.00 20.22 C ATOM 304 O SER A 22 -4.383 14.808 -6.815 1.00 25.43 O ATOM 305 CB SER A 22 -2.486 14.953 -8.915 1.00 70.14 C ATOM 306 OG SER A 22 -2.736 16.195 -9.550 1.00 71.13 O ATOM 0 H SER A 22 -1.466 13.153 -7.541 1.00 11.24 H new ATOM 0 HA SER A 22 -1.429 16.015 -7.375 1.00 21.13 H new ATOM 0 HB2 SER A 22 -1.690 14.426 -9.441 1.00 70.14 H new ATOM 0 HB3 SER A 22 -3.376 14.326 -8.973 1.00 70.14 H new ATOM 0 HG SER A 22 -2.514 16.126 -10.502 1.00 71.13 H new ATOM 312 N ARG A 23 -3.213 16.347 -5.663 1.00 12.03 N ATOM 313 CA ARG A 23 -4.326 16.698 -4.789 1.00 53.42 C ATOM 314 C ARG A 23 -5.467 17.324 -5.587 1.00 2.01 C ATOM 315 O ARG A 23 -6.614 17.340 -5.140 1.00 70.25 O ATOM 316 CB ARG A 23 -3.861 17.666 -3.699 1.00 74.13 C ATOM 317 CG ARG A 23 -2.642 17.179 -2.933 1.00 15.44 C ATOM 318 CD ARG A 23 -1.534 18.221 -2.929 1.00 72.45 C ATOM 319 NE ARG A 23 -0.618 18.042 -1.806 1.00 74.20 N ATOM 320 CZ ARG A 23 -0.945 18.296 -0.544 1.00 32.02 C ATOM 321 NH1 ARG A 23 -2.159 18.737 -0.246 1.00 14.21 N ATOM 322 NH2 ARG A 23 -0.057 18.108 0.424 1.00 45.34 N ATOM 0 H ARG A 23 -2.354 16.866 -5.481 1.00 12.03 H new ATOM 0 HA ARG A 23 -4.691 15.783 -4.322 1.00 53.42 H new ATOM 0 HB2 ARG A 23 -3.633 18.630 -4.154 1.00 74.13 H new ATOM 0 HB3 ARG A 23 -4.679 17.830 -2.997 1.00 74.13 H new ATOM 0 HG2 ARG A 23 -2.926 16.944 -1.907 1.00 15.44 H new ATOM 0 HG3 ARG A 23 -2.274 16.256 -3.381 1.00 15.44 H new ATOM 0 HD2 ARG A 23 -0.977 18.161 -3.864 1.00 72.45 H new ATOM 0 HD3 ARG A 23 -1.974 19.217 -2.883 1.00 72.45 H new ATOM 0 HE ARG A 23 0.324 17.704 -2.001 1.00 74.20 H new ATOM 0 HH11 ARG A 23 -2.845 18.882 -0.987 1.00 14.21 H new ATOM 0 HH12 ARG A 23 -2.407 18.931 0.724 1.00 14.21 H new ATOM 0 HH21 ARG A 23 0.878 17.768 0.199 1.00 45.34 H new ATOM 0 HH22 ARG A 23 -0.309 18.303 1.393 1.00 45.34 H new ATOM 336 N ARG A 24 -5.143 17.839 -6.769 1.00 22.25 N ATOM 337 CA ARG A 24 -6.139 18.467 -7.627 1.00 54.14 C ATOM 338 C ARG A 24 -6.846 17.427 -8.491 1.00 72.33 C ATOM 339 O ARG A 24 -8.073 17.324 -8.479 1.00 33.02 O ATOM 340 CB ARG A 24 -5.483 19.524 -8.518 1.00 30.14 C ATOM 341 CG ARG A 24 -5.186 20.829 -7.797 1.00 34.34 C ATOM 342 CD ARG A 24 -5.238 22.015 -8.747 1.00 35.41 C ATOM 343 NE ARG A 24 -3.940 22.282 -9.361 1.00 34.35 N ATOM 344 CZ ARG A 24 -3.615 23.444 -9.915 1.00 2.11 C ATOM 345 NH1 ARG A 24 -4.488 24.442 -9.932 1.00 61.22 N ATOM 346 NH2 ARG A 24 -2.413 23.611 -10.453 1.00 74.52 N ATOM 0 H ARG A 24 -4.198 17.833 -7.154 1.00 22.25 H new ATOM 0 HA ARG A 24 -6.880 18.948 -6.988 1.00 54.14 H new ATOM 0 HB2 ARG A 24 -4.554 19.121 -8.921 1.00 30.14 H new ATOM 0 HB3 ARG A 24 -6.136 19.728 -9.366 1.00 30.14 H new ATOM 0 HG2 ARG A 24 -5.907 20.974 -6.993 1.00 34.34 H new ATOM 0 HG3 ARG A 24 -4.200 20.774 -7.335 1.00 34.34 H new ATOM 0 HD2 ARG A 24 -5.975 21.823 -9.527 1.00 35.41 H new ATOM 0 HD3 ARG A 24 -5.571 22.900 -8.204 1.00 35.41 H new ATOM 0 HE ARG A 24 -3.245 21.535 -9.364 1.00 34.35 H new ATOM 0 HH11 ARG A 24 -5.412 24.318 -9.519 1.00 61.22 H new ATOM 0 HH12 ARG A 24 -4.235 25.333 -10.358 1.00 61.22 H new ATOM 0 HH21 ARG A 24 -1.738 22.846 -10.441 1.00 74.52 H new ATOM 0 HH22 ARG A 24 -2.164 24.504 -10.878 1.00 74.52 H new ATOM 360 N HIS A 25 -6.064 16.657 -9.241 1.00 44.22 N ATOM 361 CA HIS A 25 -6.614 15.624 -10.111 1.00 54.45 C ATOM 362 C HIS A 25 -7.275 14.519 -9.293 1.00 10.44 C ATOM 363 O HIS A 25 -8.232 13.889 -9.740 1.00 41.02 O ATOM 364 CB HIS A 25 -5.516 15.033 -10.995 1.00 63.10 C ATOM 365 CG HIS A 25 -5.219 15.854 -12.212 1.00 22.00 C ATOM 366 ND1 HIS A 25 -5.825 15.639 -13.431 1.00 73.45 N ATOM 367 CD2 HIS A 25 -4.375 16.897 -12.392 1.00 70.11 C ATOM 368 CE1 HIS A 25 -5.366 16.512 -14.309 1.00 51.35 C ATOM 369 NE2 HIS A 25 -4.485 17.288 -13.704 1.00 20.21 N ATOM 0 H HIS A 25 -5.047 16.729 -9.264 1.00 44.22 H new ATOM 0 HA HIS A 25 -7.371 16.085 -10.745 1.00 54.45 H new ATOM 0 HB2 HIS A 25 -4.605 14.928 -10.406 1.00 63.10 H new ATOM 0 HB3 HIS A 25 -5.812 14.031 -11.306 1.00 63.10 H new ATOM 0 HD1 HIS A 25 -6.520 14.918 -13.625 1.00 73.45 H new ATOM 0 HD2 HIS A 25 -3.734 17.339 -11.643 1.00 70.11 H new ATOM 0 HE1 HIS A 25 -5.661 16.580 -15.346 1.00 51.35 H new ATOM 377 N GLY A 26 -6.756 14.290 -8.090 1.00 34.21 N ATOM 378 CA GLY A 26 -7.308 13.260 -7.229 1.00 1.34 C ATOM 379 C GLY A 26 -6.656 11.910 -7.449 1.00 30.42 C ATOM 380 O GLY A 26 -7.191 10.880 -7.036 1.00 41.45 O ATOM 0 H GLY A 26 -5.964 14.799 -7.697 1.00 34.21 H new ATOM 0 HA2 GLY A 26 -7.182 13.555 -6.187 1.00 1.34 H new ATOM 0 HA3 GLY A 26 -8.380 13.176 -7.409 1.00 1.34 H new ATOM 384 N TRP A 27 -5.500 11.912 -8.102 1.00 5.34 N ATOM 385 CA TRP A 27 -4.775 10.677 -8.378 1.00 21.15 C ATOM 386 C TRP A 27 -3.307 10.962 -8.677 1.00 33.12 C ATOM 387 O TRP A 27 -2.935 12.094 -8.986 1.00 1.11 O ATOM 388 CB TRP A 27 -5.414 9.939 -9.555 1.00 33.43 C ATOM 389 CG TRP A 27 -5.426 10.739 -10.822 1.00 33.11 C ATOM 390 CD1 TRP A 27 -4.341 11.209 -11.504 1.00 40.44 C ATOM 391 CD2 TRP A 27 -6.580 11.164 -11.556 1.00 64.32 C ATOM 392 NE1 TRP A 27 -4.750 11.901 -12.619 1.00 12.21 N ATOM 393 CE2 TRP A 27 -6.119 11.887 -12.674 1.00 22.22 C ATOM 394 CE3 TRP A 27 -7.956 11.002 -11.380 1.00 34.12 C ATOM 395 CZ2 TRP A 27 -6.987 12.447 -13.607 1.00 61.34 C ATOM 396 CZ3 TRP A 27 -8.817 11.558 -12.307 1.00 44.31 C ATOM 397 CH2 TRP A 27 -8.330 12.273 -13.410 1.00 22.22 C ATOM 0 H TRP A 27 -5.044 12.755 -8.451 1.00 5.34 H new ATOM 0 HA TRP A 27 -4.829 10.047 -7.490 1.00 21.15 H new ATOM 0 HB2 TRP A 27 -4.874 9.008 -9.727 1.00 33.43 H new ATOM 0 HB3 TRP A 27 -6.438 9.670 -9.294 1.00 33.43 H new ATOM 0 HD1 TRP A 27 -3.312 11.059 -11.211 1.00 40.44 H new ATOM 0 HE1 TRP A 27 -4.134 12.352 -13.296 1.00 12.21 H new ATOM 0 HE3 TRP A 27 -8.341 10.452 -10.534 1.00 34.12 H new ATOM 0 HZ2 TRP A 27 -6.614 12.999 -14.457 1.00 61.34 H new ATOM 0 HZ3 TRP A 27 -9.883 11.440 -12.180 1.00 44.31 H new ATOM 0 HH2 TRP A 27 -9.028 12.695 -14.118 1.00 22.22 H new ATOM 408 N CYS A 28 -2.477 9.928 -8.583 1.00 54.33 N ATOM 409 CA CYS A 28 -1.050 10.067 -8.844 1.00 3.42 C ATOM 410 C CYS A 28 -0.797 10.439 -10.302 1.00 65.32 C ATOM 411 O CYS A 28 -1.252 9.752 -11.217 1.00 43.00 O ATOM 412 CB CYS A 28 -0.319 8.767 -8.503 1.00 2.42 C ATOM 413 SG CYS A 28 -0.562 8.206 -6.787 1.00 30.30 S ATOM 0 H CYS A 28 -2.769 8.985 -8.328 1.00 54.33 H new ATOM 0 HA CYS A 28 -0.667 10.868 -8.212 1.00 3.42 H new ATOM 0 HB2 CYS A 28 -0.657 7.984 -9.181 1.00 2.42 H new ATOM 0 HB3 CYS A 28 0.747 8.905 -8.681 1.00 2.42 H new ATOM 418 N VAL A 29 -0.067 11.530 -10.511 1.00 62.12 N ATOM 419 CA VAL A 29 0.249 11.992 -11.857 1.00 54.44 C ATOM 420 C VAL A 29 1.746 11.910 -12.130 1.00 63.30 C ATOM 421 O VAL A 29 2.552 11.825 -11.203 1.00 63.14 O ATOM 422 CB VAL A 29 -0.223 13.442 -12.078 1.00 2.13 C ATOM 423 CG1 VAL A 29 -1.742 13.517 -12.067 1.00 50.15 C ATOM 424 CG2 VAL A 29 0.372 14.362 -11.022 1.00 33.43 C ATOM 0 H VAL A 29 0.317 12.110 -9.765 1.00 62.12 H new ATOM 0 HA VAL A 29 -0.280 11.336 -12.548 1.00 54.44 H new ATOM 0 HB VAL A 29 0.126 13.774 -13.056 1.00 2.13 H new ATOM 0 HG11 VAL A 29 -2.056 14.549 -12.225 1.00 50.15 H new ATOM 0 HG12 VAL A 29 -2.143 12.890 -12.863 1.00 50.15 H new ATOM 0 HG13 VAL A 29 -2.117 13.166 -11.105 1.00 50.15 H new ATOM 0 HG21 VAL A 29 0.028 15.382 -11.193 1.00 33.43 H new ATOM 0 HG22 VAL A 29 0.055 14.033 -10.032 1.00 33.43 H new ATOM 0 HG23 VAL A 29 1.460 14.331 -11.083 1.00 33.43 H new ATOM 434 N TRP A 30 2.112 11.935 -13.407 1.00 13.45 N ATOM 435 CA TRP A 30 3.514 11.864 -13.802 1.00 31.34 C ATOM 436 C TRP A 30 4.313 13.005 -13.182 1.00 51.13 C ATOM 437 O TRP A 30 3.950 14.174 -13.318 1.00 24.21 O ATOM 438 CB TRP A 30 3.638 11.906 -15.325 1.00 64.45 C ATOM 439 CG TRP A 30 3.085 10.687 -16.000 1.00 40.14 C ATOM 440 CD1 TRP A 30 2.172 10.656 -17.016 1.00 1.03 C ATOM 441 CD2 TRP A 30 3.408 9.324 -15.706 1.00 71.45 C ATOM 442 NE1 TRP A 30 1.908 9.355 -17.371 1.00 10.14 N ATOM 443 CE2 TRP A 30 2.654 8.519 -16.583 1.00 60.20 C ATOM 444 CE3 TRP A 30 4.262 8.704 -14.790 1.00 14.21 C ATOM 445 CZ2 TRP A 30 2.729 7.129 -16.567 1.00 21.41 C ATOM 446 CZ3 TRP A 30 4.335 7.324 -14.775 1.00 12.41 C ATOM 447 CH2 TRP A 30 3.573 6.549 -15.659 1.00 61.21 C ATOM 0 H TRP A 30 1.457 12.004 -14.186 1.00 13.45 H new ATOM 0 HA TRP A 30 3.921 10.921 -13.437 1.00 31.34 H new ATOM 0 HB2 TRP A 30 3.118 12.788 -15.700 1.00 64.45 H new ATOM 0 HB3 TRP A 30 4.689 12.016 -15.594 1.00 64.45 H new ATOM 0 HD1 TRP A 30 1.724 11.526 -17.473 1.00 1.03 H new ATOM 0 HE1 TRP A 30 1.261 9.060 -18.103 1.00 10.14 H new ATOM 0 HE3 TRP A 30 4.855 9.293 -14.106 1.00 14.21 H new ATOM 0 HZ2 TRP A 30 2.142 6.530 -17.247 1.00 21.41 H new ATOM 0 HZ3 TRP A 30 4.991 6.835 -14.070 1.00 12.41 H new ATOM 0 HH2 TRP A 30 3.653 5.473 -15.623 1.00 61.21 H new ATOM 458 N ASP A 31 5.401 12.659 -12.503 1.00 51.31 N ATOM 459 CA ASP A 31 6.252 13.656 -11.864 1.00 1.11 C ATOM 460 C ASP A 31 7.226 14.264 -12.869 1.00 21.34 C ATOM 461 O ASP A 31 7.994 13.551 -13.514 1.00 35.33 O ATOM 462 CB ASP A 31 7.024 13.029 -10.702 1.00 11.02 C ATOM 463 CG ASP A 31 7.776 14.060 -9.883 1.00 32.10 C ATOM 464 OD1 ASP A 31 7.209 15.143 -9.627 1.00 32.15 O ATOM 465 OD2 ASP A 31 8.931 13.783 -9.498 1.00 12.33 O ATOM 0 H ASP A 31 5.714 11.696 -12.381 1.00 51.31 H new ATOM 0 HA ASP A 31 5.613 14.450 -11.479 1.00 1.11 H new ATOM 0 HB2 ASP A 31 6.329 12.492 -10.056 1.00 11.02 H new ATOM 0 HB3 ASP A 31 7.729 12.295 -11.092 1.00 11.02 H new ATOM 470 N GLY A 32 7.188 15.587 -12.997 1.00 21.44 N ATOM 471 CA GLY A 32 8.071 16.268 -13.925 1.00 70.34 C ATOM 472 C GLY A 32 7.316 16.944 -15.052 1.00 43.45 C ATOM 473 O GLY A 32 7.831 17.863 -15.691 1.00 54.31 O ATOM 0 H GLY A 32 6.561 16.199 -12.474 1.00 21.44 H new ATOM 0 HA2 GLY A 32 8.656 17.013 -13.385 1.00 70.34 H new ATOM 0 HA3 GLY A 32 8.777 15.550 -14.343 1.00 70.34 H new ATOM 477 N THR A 33 6.092 16.489 -15.300 1.00 40.11 N ATOM 478 CA THR A 33 5.266 17.054 -16.360 1.00 2.34 C ATOM 479 C THR A 33 3.961 17.610 -15.802 1.00 33.20 C ATOM 480 O THR A 33 3.424 18.592 -16.314 1.00 13.54 O ATOM 481 CB THR A 33 4.944 16.006 -17.441 1.00 23.40 C ATOM 482 OG1 THR A 33 4.196 16.610 -18.502 1.00 63.21 O ATOM 483 CG2 THR A 33 4.154 14.847 -16.853 1.00 31.45 C ATOM 0 H THR A 33 5.650 15.730 -14.781 1.00 40.11 H new ATOM 0 HA THR A 33 5.840 17.864 -16.810 1.00 2.34 H new ATOM 0 HB THR A 33 5.885 15.621 -17.834 1.00 23.40 H new ATOM 0 HG1 THR A 33 3.997 15.937 -19.186 1.00 63.21 H new ATOM 0 HG21 THR A 33 3.938 14.120 -17.636 1.00 31.45 H new ATOM 0 HG22 THR A 33 4.738 14.371 -16.066 1.00 31.45 H new ATOM 0 HG23 THR A 33 3.218 15.219 -16.436 1.00 31.45 H new