USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=7 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= -0.0754 USER MOD Set 1.2: A 25 HIS : no HE2:sc= 0.209 K(o=0.13,f=-0.84) USER MOD Single : A 1 GLU N :NH3+ 138:sc= 0.0203 (180deg=-0.167) 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 : amide:sc= -2.11 K(o=-2.1,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=-0.019) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 1.068 -0.263 -0.247 1.00 13.01 N ATOM 2 CA GLU A 1 2.203 0.056 -1.105 1.00 31.22 C ATOM 3 C GLU A 1 1.955 1.348 -1.878 1.00 13.03 C ATOM 4 O GLU A 1 0.932 2.008 -1.693 1.00 51.55 O ATOM 5 CB GLU A 1 2.471 -1.092 -2.081 1.00 0.41 C ATOM 6 CG GLU A 1 1.293 -1.407 -2.988 1.00 24.12 C ATOM 7 CD GLU A 1 1.596 -2.521 -3.971 1.00 43.22 C ATOM 8 OE1 GLU A 1 1.769 -3.675 -3.527 1.00 4.22 O ATOM 9 OE2 GLU A 1 1.660 -2.238 -5.186 1.00 0.40 O ATOM 0 H1 GLU A 1 0.869 -1.282 -0.299 1.00 13.01 H new ATOM 0 H2 GLU A 1 1.291 -0.004 0.735 1.00 13.01 H new ATOM 0 H3 GLU A 1 0.233 0.269 -0.564 1.00 13.01 H new ATOM 0 HA GLU A 1 3.078 0.196 -0.470 1.00 31.22 H new ATOM 0 HB2 GLU A 1 3.335 -0.841 -2.696 1.00 0.41 H new ATOM 0 HB3 GLU A 1 2.732 -1.986 -1.515 1.00 0.41 H new ATOM 0 HG2 GLU A 1 0.435 -1.689 -2.378 1.00 24.12 H new ATOM 0 HG3 GLU A 1 1.012 -0.509 -3.538 1.00 24.12 H new ATOM 16 N CYS A 2 2.898 1.703 -2.743 1.00 43.24 N ATOM 17 CA CYS A 2 2.785 2.916 -3.544 1.00 54.03 C ATOM 18 C CYS A 2 1.815 2.713 -4.705 1.00 34.34 C ATOM 19 O CYS A 2 1.680 1.607 -5.228 1.00 31.40 O ATOM 20 CB CYS A 2 4.157 3.330 -4.079 1.00 61.40 C ATOM 21 SG CYS A 2 4.795 2.252 -5.402 1.00 50.33 S ATOM 0 H CYS A 2 3.750 1.167 -2.908 1.00 43.24 H new ATOM 0 HA CYS A 2 2.398 3.709 -2.904 1.00 54.03 H new ATOM 0 HB2 CYS A 2 4.096 4.351 -4.455 1.00 61.40 H new ATOM 0 HB3 CYS A 2 4.870 3.336 -3.255 1.00 61.40 H new ATOM 26 N ARG A 3 1.142 3.788 -5.101 1.00 74.12 N ATOM 27 CA ARG A 3 0.184 3.728 -6.199 1.00 34.25 C ATOM 28 C ARG A 3 0.818 4.205 -7.501 1.00 45.43 C ATOM 29 O ARG A 3 1.812 4.933 -7.490 1.00 14.04 O ATOM 30 CB ARG A 3 -1.047 4.578 -5.877 1.00 2.13 C ATOM 31 CG ARG A 3 -1.716 4.208 -4.563 1.00 2.41 C ATOM 32 CD ARG A 3 -3.153 3.761 -4.776 1.00 73.45 C ATOM 33 NE ARG A 3 -3.578 2.786 -3.775 1.00 5.22 N ATOM 34 CZ ARG A 3 -4.688 2.065 -3.875 1.00 75.14 C ATOM 35 NH1 ARG A 3 -5.482 2.208 -4.928 1.00 34.43 N ATOM 36 NH2 ARG A 3 -5.007 1.198 -2.922 1.00 40.34 N ATOM 0 H ARG A 3 1.242 4.711 -4.678 1.00 74.12 H new ATOM 0 HA ARG A 3 -0.122 2.689 -6.324 1.00 34.25 H new ATOM 0 HB2 ARG A 3 -0.755 5.628 -5.843 1.00 2.13 H new ATOM 0 HB3 ARG A 3 -1.771 4.475 -6.685 1.00 2.13 H new ATOM 0 HG2 ARG A 3 -1.153 3.410 -4.079 1.00 2.41 H new ATOM 0 HG3 ARG A 3 -1.696 5.065 -3.890 1.00 2.41 H new ATOM 0 HD2 ARG A 3 -3.812 4.629 -4.739 1.00 73.45 H new ATOM 0 HD3 ARG A 3 -3.254 3.327 -5.771 1.00 73.45 H new ATOM 0 HE ARG A 3 -2.989 2.652 -2.953 1.00 5.22 H new ATOM 0 HH11 ARG A 3 -5.240 2.873 -5.663 1.00 34.43 H new ATOM 0 HH12 ARG A 3 -6.335 1.653 -5.003 1.00 34.43 H new ATOM 0 HH21 ARG A 3 -4.399 1.085 -2.111 1.00 40.34 H new ATOM 0 HH22 ARG A 3 -5.860 0.645 -3.001 1.00 40.34 H new ATOM 50 N TYR A 4 0.239 3.791 -8.622 1.00 61.43 N ATOM 51 CA TYR A 4 0.750 4.173 -9.933 1.00 54.24 C ATOM 52 C TYR A 4 -0.082 5.303 -10.533 1.00 43.13 C ATOM 53 O TYR A 4 -0.958 5.861 -9.873 1.00 53.35 O ATOM 54 CB TYR A 4 0.749 2.968 -10.876 1.00 14.52 C ATOM 55 CG TYR A 4 -0.616 2.342 -11.056 1.00 64.20 C ATOM 56 CD1 TYR A 4 -1.059 1.337 -10.204 1.00 44.55 C ATOM 57 CD2 TYR A 4 -1.462 2.755 -12.078 1.00 1.13 C ATOM 58 CE1 TYR A 4 -2.304 0.762 -10.366 1.00 61.31 C ATOM 59 CE2 TYR A 4 -2.709 2.186 -12.246 1.00 15.11 C ATOM 60 CZ TYR A 4 -3.126 1.189 -11.388 1.00 3.51 C ATOM 61 OH TYR A 4 -4.367 0.619 -11.551 1.00 54.53 O ATOM 0 H TYR A 4 -0.585 3.190 -8.649 1.00 61.43 H new ATOM 0 HA TYR A 4 1.774 4.526 -9.807 1.00 54.24 H new ATOM 0 HB2 TYR A 4 1.128 3.279 -11.849 1.00 14.52 H new ATOM 0 HB3 TYR A 4 1.437 2.215 -10.491 1.00 14.52 H new ATOM 0 HD1 TYR A 4 -0.419 1.000 -9.402 1.00 44.55 H new ATOM 0 HD2 TYR A 4 -1.139 3.534 -12.752 1.00 1.13 H new ATOM 0 HE1 TYR A 4 -2.633 -0.018 -9.696 1.00 61.31 H new ATOM 0 HE2 TYR A 4 -3.355 2.520 -13.045 1.00 15.11 H new ATOM 0 HH TYR A 4 -4.819 1.033 -12.315 1.00 54.53 H new ATOM 71 N TRP A 5 0.200 5.634 -11.788 1.00 61.42 N ATOM 72 CA TRP A 5 -0.522 6.696 -12.479 1.00 5.51 C ATOM 73 C TRP A 5 -2.029 6.499 -12.357 1.00 45.34 C ATOM 74 O TRP A 5 -2.537 5.394 -12.548 1.00 55.04 O ATOM 75 CB TRP A 5 -0.118 6.740 -13.954 1.00 3.35 C ATOM 76 CG TRP A 5 -0.419 8.052 -14.613 1.00 71.02 C ATOM 77 CD1 TRP A 5 -0.126 9.297 -14.134 1.00 63.22 C ATOM 78 CD2 TRP A 5 -1.074 8.248 -15.871 1.00 53.00 C ATOM 79 NE1 TRP A 5 -0.559 10.255 -15.019 1.00 31.04 N ATOM 80 CE2 TRP A 5 -1.144 9.637 -16.092 1.00 44.55 C ATOM 81 CE3 TRP A 5 -1.607 7.385 -16.833 1.00 12.54 C ATOM 82 CZ2 TRP A 5 -1.725 10.181 -17.235 1.00 34.32 C ATOM 83 CZ3 TRP A 5 -2.185 7.926 -17.966 1.00 4.24 C ATOM 84 CH2 TRP A 5 -2.239 9.313 -18.160 1.00 34.14 C ATOM 0 H TRP A 5 0.923 5.182 -12.348 1.00 61.42 H new ATOM 0 HA TRP A 5 -0.260 7.644 -12.010 1.00 5.51 H new ATOM 0 HB2 TRP A 5 0.950 6.536 -14.037 1.00 3.35 H new ATOM 0 HB3 TRP A 5 -0.637 5.945 -14.489 1.00 3.35 H new ATOM 0 HD1 TRP A 5 0.373 9.499 -13.198 1.00 63.22 H new ATOM 0 HE1 TRP A 5 -0.461 11.263 -14.897 1.00 31.04 H new ATOM 0 HE3 TRP A 5 -1.568 6.315 -16.693 1.00 12.54 H new ATOM 0 HZ2 TRP A 5 -1.768 11.250 -17.386 1.00 34.32 H new ATOM 0 HZ3 TRP A 5 -2.602 7.269 -18.715 1.00 4.24 H new ATOM 0 HH2 TRP A 5 -2.695 9.705 -19.057 1.00 34.14 H new ATOM 95 N LEU A 6 -2.738 7.576 -12.039 1.00 41.40 N ATOM 96 CA LEU A 6 -4.188 7.521 -11.892 1.00 53.54 C ATOM 97 C LEU A 6 -4.591 6.484 -10.849 1.00 72.04 C ATOM 98 O LEU A 6 -5.702 5.957 -10.880 1.00 73.33 O ATOM 99 CB LEU A 6 -4.844 7.193 -13.235 1.00 13.33 C ATOM 100 CG LEU A 6 -4.293 7.938 -14.451 1.00 63.31 C ATOM 101 CD1 LEU A 6 -5.161 7.681 -15.673 1.00 14.42 C ATOM 102 CD2 LEU A 6 -4.198 9.429 -14.166 1.00 4.45 C ATOM 0 H LEU A 6 -2.333 8.498 -11.878 1.00 41.40 H new ATOM 0 HA LEU A 6 -4.532 8.499 -11.556 1.00 53.54 H new ATOM 0 HB2 LEU A 6 -4.744 6.122 -13.414 1.00 13.33 H new ATOM 0 HB3 LEU A 6 -5.910 7.405 -13.157 1.00 13.33 H new ATOM 0 HG LEU A 6 -3.290 7.564 -14.658 1.00 63.31 H new ATOM 0 HD11 LEU A 6 -4.753 8.219 -16.529 1.00 14.42 H new ATOM 0 HD12 LEU A 6 -5.177 6.613 -15.890 1.00 14.42 H new ATOM 0 HD13 LEU A 6 -6.176 8.026 -15.477 1.00 14.42 H new ATOM 0 HD21 LEU A 6 -3.804 9.943 -15.043 1.00 4.45 H new ATOM 0 HD22 LEU A 6 -5.189 9.819 -13.932 1.00 4.45 H new ATOM 0 HD23 LEU A 6 -3.533 9.596 -13.318 1.00 4.45 H new ATOM 114 N GLY A 7 -3.680 6.197 -9.924 1.00 40.24 N ATOM 115 CA GLY A 7 -3.960 5.226 -8.883 1.00 70.44 C ATOM 116 C GLY A 7 -4.955 5.740 -7.863 1.00 13.35 C ATOM 117 O GLY A 7 -5.861 5.018 -7.449 1.00 72.33 O ATOM 0 H GLY A 7 -2.753 6.620 -9.877 1.00 40.24 H new ATOM 0 HA2 GLY A 7 -4.348 4.314 -9.336 1.00 70.44 H new ATOM 0 HA3 GLY A 7 -3.031 4.961 -8.378 1.00 70.44 H new ATOM 121 N GLY A 8 -4.786 6.994 -7.453 1.00 32.11 N ATOM 122 CA GLY A 8 -5.683 7.583 -6.476 1.00 34.52 C ATOM 123 C GLY A 8 -5.056 7.684 -5.100 1.00 32.54 C ATOM 124 O GLY A 8 -5.258 6.814 -4.252 1.00 31.24 O ATOM 0 H GLY A 8 -4.044 7.612 -7.780 1.00 32.11 H new ATOM 0 HA2 GLY A 8 -5.978 8.577 -6.811 1.00 34.52 H new ATOM 0 HA3 GLY A 8 -6.592 6.985 -6.415 1.00 34.52 H new ATOM 128 N CYS A 9 -4.291 8.747 -4.876 1.00 72.13 N ATOM 129 CA CYS A 9 -3.630 8.958 -3.594 1.00 40.23 C ATOM 130 C CYS A 9 -4.619 9.465 -2.549 1.00 14.01 C ATOM 131 O CYS A 9 -5.828 9.490 -2.783 1.00 45.34 O ATOM 132 CB CYS A 9 -2.479 9.955 -3.749 1.00 31.44 C ATOM 133 SG CYS A 9 -3.010 11.643 -4.181 1.00 31.32 S ATOM 0 H CYS A 9 -4.113 9.476 -5.567 1.00 72.13 H new ATOM 0 HA CYS A 9 -3.231 8.001 -3.257 1.00 40.23 H new ATOM 0 HB2 CYS A 9 -1.915 9.990 -2.817 1.00 31.44 H new ATOM 0 HB3 CYS A 9 -1.799 9.591 -4.519 1.00 31.44 H new ATOM 138 N SER A 10 -4.098 9.868 -1.395 1.00 24.13 N ATOM 139 CA SER A 10 -4.935 10.371 -0.312 1.00 25.13 C ATOM 140 C SER A 10 -4.123 11.243 0.642 1.00 53.14 C ATOM 141 O SER A 10 -2.982 11.602 0.353 1.00 71.20 O ATOM 142 CB SER A 10 -5.566 9.208 0.456 1.00 61.43 C ATOM 143 OG SER A 10 -6.958 9.407 0.629 1.00 72.31 O ATOM 0 H SER A 10 -3.100 9.856 -1.186 1.00 24.13 H new ATOM 0 HA SER A 10 -5.726 10.980 -0.750 1.00 25.13 H new ATOM 0 HB2 SER A 10 -5.393 8.276 -0.082 1.00 61.43 H new ATOM 0 HB3 SER A 10 -5.086 9.108 1.429 1.00 61.43 H new ATOM 0 HG SER A 10 -7.338 8.649 1.121 1.00 72.31 H new ATOM 149 N ALA A 11 -4.722 11.580 1.779 1.00 2.42 N ATOM 150 CA ALA A 11 -4.056 12.409 2.777 1.00 64.44 C ATOM 151 C ALA A 11 -2.968 11.625 3.503 1.00 21.22 C ATOM 152 O ALA A 11 -2.040 12.206 4.064 1.00 21.21 O ATOM 153 CB ALA A 11 -5.069 12.955 3.771 1.00 30.13 C ATOM 0 H ALA A 11 -5.667 11.292 2.032 1.00 2.42 H new ATOM 0 HA ALA A 11 -3.583 13.245 2.262 1.00 64.44 H new ATOM 0 HB1 ALA A 11 -4.558 13.572 4.510 1.00 30.13 H new ATOM 0 HB2 ALA A 11 -5.808 13.558 3.243 1.00 30.13 H new ATOM 0 HB3 ALA A 11 -5.569 12.127 4.273 1.00 30.13 H new ATOM 159 N GLY A 12 -3.089 10.301 3.490 1.00 75.35 N ATOM 160 CA GLY A 12 -2.110 9.459 4.151 1.00 21.04 C ATOM 161 C GLY A 12 -1.543 8.396 3.231 1.00 4.25 C ATOM 162 O GLY A 12 -1.020 7.382 3.693 1.00 35.02 O ATOM 0 H GLY A 12 -3.849 9.796 3.033 1.00 75.35 H new ATOM 0 HA2 GLY A 12 -1.297 10.080 4.528 1.00 21.04 H new ATOM 0 HA3 GLY A 12 -2.572 8.979 5.014 1.00 21.04 H new ATOM 166 N GLN A 13 -1.646 8.628 1.927 1.00 55.21 N ATOM 167 CA GLN A 13 -1.141 7.681 0.940 1.00 32.35 C ATOM 168 C GLN A 13 0.088 8.238 0.231 1.00 65.43 C ATOM 169 O GLN A 13 0.490 9.379 0.463 1.00 74.41 O ATOM 170 CB GLN A 13 -2.229 7.349 -0.083 1.00 22.12 C ATOM 171 CG GLN A 13 -2.953 6.043 0.201 1.00 15.23 C ATOM 172 CD GLN A 13 -3.862 5.621 -0.936 1.00 71.42 C ATOM 173 OE1 GLN A 13 -5.038 5.320 -0.728 1.00 41.10 O ATOM 174 NE2 GLN A 13 -3.321 5.595 -2.149 1.00 1.54 N ATOM 0 H GLN A 13 -2.075 9.464 1.529 1.00 55.21 H new ATOM 0 HA GLN A 13 -0.854 6.769 1.463 1.00 32.35 H new ATOM 0 HB2 GLN A 13 -2.956 8.161 -0.104 1.00 22.12 H new ATOM 0 HB3 GLN A 13 -1.780 7.298 -1.075 1.00 22.12 H new ATOM 0 HG2 GLN A 13 -2.220 5.258 0.385 1.00 15.23 H new ATOM 0 HG3 GLN A 13 -3.542 6.149 1.112 1.00 15.23 H new ATOM 0 HE21 GLN A 13 -2.342 5.852 -2.277 1.00 1.54 H new ATOM 0 HE22 GLN A 13 -3.884 5.318 -2.953 1.00 1.54 H new ATOM 183 N THR A 14 0.684 7.425 -0.636 1.00 64.41 N ATOM 184 CA THR A 14 1.869 7.835 -1.379 1.00 4.03 C ATOM 185 C THR A 14 1.800 7.366 -2.827 1.00 62.14 C ATOM 186 O THR A 14 0.966 6.532 -3.182 1.00 23.04 O ATOM 187 CB THR A 14 3.155 7.285 -0.734 1.00 23.44 C ATOM 188 OG1 THR A 14 2.975 7.149 0.680 1.00 33.14 O ATOM 189 CG2 THR A 14 4.336 8.202 -1.013 1.00 64.44 C ATOM 0 H THR A 14 0.365 6.478 -0.841 1.00 64.41 H new ATOM 0 HA THR A 14 1.896 8.924 -1.354 1.00 4.03 H new ATOM 0 HB THR A 14 3.363 6.308 -1.169 1.00 23.44 H new ATOM 0 HG1 THR A 14 3.797 6.797 1.082 1.00 33.14 H new ATOM 0 HG21 THR A 14 5.232 7.793 -0.547 1.00 64.44 H new ATOM 0 HG22 THR A 14 4.490 8.280 -2.089 1.00 64.44 H new ATOM 0 HG23 THR A 14 4.133 9.191 -0.603 1.00 64.44 H new ATOM 197 N CYS A 15 2.682 7.906 -3.662 1.00 52.11 N ATOM 198 CA CYS A 15 2.722 7.543 -5.073 1.00 75.14 C ATOM 199 C CYS A 15 4.090 6.984 -5.453 1.00 51.41 C ATOM 200 O CYS A 15 5.122 7.474 -4.993 1.00 20.41 O ATOM 201 CB CYS A 15 2.395 8.758 -5.944 1.00 1.13 C ATOM 202 SG CYS A 15 0.715 9.418 -5.699 1.00 51.10 S ATOM 0 H CYS A 15 3.379 8.597 -3.385 1.00 52.11 H new ATOM 0 HA CYS A 15 1.973 6.770 -5.244 1.00 75.14 H new ATOM 0 HB2 CYS A 15 3.118 9.547 -5.735 1.00 1.13 H new ATOM 0 HB3 CYS A 15 2.517 8.484 -6.992 1.00 1.13 H new ATOM 207 N CYS A 16 4.090 5.957 -6.296 1.00 24.13 N ATOM 208 CA CYS A 16 5.330 5.331 -6.738 1.00 63.41 C ATOM 209 C CYS A 16 6.287 6.368 -7.318 1.00 2.43 C ATOM 210 O CYS A 16 5.938 7.540 -7.460 1.00 41.44 O ATOM 211 CB CYS A 16 5.037 4.252 -7.783 1.00 32.14 C ATOM 212 SG CYS A 16 4.070 2.845 -7.147 1.00 72.00 S ATOM 0 H CYS A 16 3.245 5.541 -6.687 1.00 24.13 H new ATOM 0 HA CYS A 16 5.803 4.870 -5.871 1.00 63.41 H new ATOM 0 HB2 CYS A 16 4.497 4.704 -8.615 1.00 32.14 H new ATOM 0 HB3 CYS A 16 5.981 3.880 -8.181 1.00 32.14 H new ATOM 217 N LYS A 17 7.496 5.929 -7.651 1.00 3.35 N ATOM 218 CA LYS A 17 8.505 6.818 -8.216 1.00 74.21 C ATOM 219 C LYS A 17 8.025 7.415 -9.535 1.00 41.22 C ATOM 220 O LYS A 17 7.162 6.850 -10.207 1.00 34.42 O ATOM 221 CB LYS A 17 9.817 6.061 -8.434 1.00 74.30 C ATOM 222 CG LYS A 17 11.027 6.968 -8.573 1.00 54.21 C ATOM 223 CD LYS A 17 12.271 6.335 -7.973 1.00 73.44 C ATOM 224 CE LYS A 17 12.989 7.294 -7.037 1.00 41.54 C ATOM 225 NZ LYS A 17 13.967 8.150 -7.764 1.00 44.14 N ATOM 0 H LYS A 17 7.801 4.962 -7.539 1.00 3.35 H new ATOM 0 HA LYS A 17 8.675 7.630 -7.509 1.00 74.21 H new ATOM 0 HB2 LYS A 17 9.978 5.381 -7.597 1.00 74.30 H new ATOM 0 HB3 LYS A 17 9.728 5.448 -9.331 1.00 74.30 H new ATOM 0 HG2 LYS A 17 11.201 7.185 -9.627 1.00 54.21 H new ATOM 0 HG3 LYS A 17 10.828 7.920 -8.080 1.00 54.21 H new ATOM 0 HD2 LYS A 17 11.994 5.432 -7.428 1.00 73.44 H new ATOM 0 HD3 LYS A 17 12.947 6.031 -8.772 1.00 73.44 H new ATOM 0 HE2 LYS A 17 12.257 7.926 -6.533 1.00 41.54 H new ATOM 0 HE3 LYS A 17 13.507 6.727 -6.264 1.00 41.54 H new ATOM 0 HZ1 LYS A 17 14.436 8.790 -7.091 1.00 44.14 H new ATOM 0 HZ2 LYS A 17 14.680 7.549 -8.224 1.00 44.14 H new ATOM 0 HZ3 LYS A 17 13.469 8.710 -8.485 1.00 44.14 H new ATOM 239 N HIS A 18 8.591 8.561 -9.901 1.00 63.35 N ATOM 240 CA HIS A 18 8.223 9.233 -11.142 1.00 54.40 C ATOM 241 C HIS A 18 6.753 9.642 -11.122 1.00 52.31 C ATOM 242 O HIS A 18 6.145 9.865 -12.170 1.00 63.03 O ATOM 243 CB HIS A 18 8.495 8.324 -12.341 1.00 32.15 C ATOM 244 CG HIS A 18 9.798 8.606 -13.023 1.00 21.24 C ATOM 245 ND1 HIS A 18 9.902 8.847 -14.376 1.00 64.12 N ATOM 246 CD2 HIS A 18 11.056 8.686 -12.530 1.00 1.14 C ATOM 247 CE1 HIS A 18 11.168 9.061 -14.687 1.00 4.53 C ATOM 248 NE2 HIS A 18 11.889 8.970 -13.584 1.00 2.04 N ATOM 0 H HIS A 18 9.306 9.043 -9.356 1.00 63.35 H new ATOM 0 HA HIS A 18 8.832 10.132 -11.233 1.00 54.40 H new ATOM 0 HB2 HIS A 18 8.485 7.286 -12.009 1.00 32.15 H new ATOM 0 HB3 HIS A 18 7.685 8.436 -13.062 1.00 32.15 H new ATOM 0 HD2 HIS A 18 11.350 8.552 -11.499 1.00 1.14 H new ATOM 0 HE1 HIS A 18 11.549 9.274 -15.675 1.00 4.53 H new ATOM 0 HE2 HIS A 18 12.900 9.091 -13.525 1.00 2.04 H new ATOM 256 N LEU A 19 6.187 9.739 -9.924 1.00 72.42 N ATOM 257 CA LEU A 19 4.788 10.120 -9.768 1.00 15.24 C ATOM 258 C LEU A 19 4.601 11.018 -8.548 1.00 70.35 C ATOM 259 O LEU A 19 5.432 11.029 -7.640 1.00 14.11 O ATOM 260 CB LEU A 19 3.910 8.874 -9.637 1.00 22.13 C ATOM 261 CG LEU A 19 3.953 7.896 -10.812 1.00 2.42 C ATOM 262 CD1 LEU A 19 3.726 6.472 -10.330 1.00 11.02 C ATOM 263 CD2 LEU A 19 2.919 8.278 -11.861 1.00 21.21 C ATOM 0 H LEU A 19 6.675 9.559 -9.047 1.00 72.42 H new ATOM 0 HA LEU A 19 4.488 10.676 -10.656 1.00 15.24 H new ATOM 0 HB2 LEU A 19 4.205 8.339 -8.734 1.00 22.13 H new ATOM 0 HB3 LEU A 19 2.878 9.195 -9.495 1.00 22.13 H new ATOM 0 HG LEU A 19 4.941 7.949 -11.269 1.00 2.42 H new ATOM 0 HD11 LEU A 19 3.760 5.790 -11.180 1.00 11.02 H new ATOM 0 HD12 LEU A 19 4.504 6.201 -9.616 1.00 11.02 H new ATOM 0 HD13 LEU A 19 2.751 6.402 -9.848 1.00 11.02 H new ATOM 0 HD21 LEU A 19 2.963 7.572 -12.690 1.00 21.21 H new ATOM 0 HD22 LEU A 19 1.924 8.254 -11.417 1.00 21.21 H new ATOM 0 HD23 LEU A 19 3.128 9.283 -12.229 1.00 21.21 H new ATOM 275 N VAL A 20 3.504 11.768 -8.534 1.00 75.35 N ATOM 276 CA VAL A 20 3.206 12.666 -7.425 1.00 54.04 C ATOM 277 C VAL A 20 1.716 12.665 -7.103 1.00 13.25 C ATOM 278 O VAL A 20 0.875 12.591 -7.999 1.00 71.01 O ATOM 279 CB VAL A 20 3.652 14.107 -7.735 1.00 52.32 C ATOM 280 CG1 VAL A 20 5.170 14.201 -7.768 1.00 14.22 C ATOM 281 CG2 VAL A 20 3.052 14.579 -9.051 1.00 51.11 C ATOM 0 H VAL A 20 2.807 11.771 -9.278 1.00 75.35 H new ATOM 0 HA VAL A 20 3.762 12.299 -6.562 1.00 54.04 H new ATOM 0 HB VAL A 20 3.289 14.760 -6.941 1.00 52.32 H new ATOM 0 HG11 VAL A 20 5.466 15.227 -7.988 1.00 14.22 H new ATOM 0 HG12 VAL A 20 5.574 13.907 -6.799 1.00 14.22 H new ATOM 0 HG13 VAL A 20 5.559 13.537 -8.540 1.00 14.22 H new ATOM 0 HG21 VAL A 20 3.378 15.599 -9.254 1.00 51.11 H new ATOM 0 HG22 VAL A 20 3.383 13.925 -9.857 1.00 51.11 H new ATOM 0 HG23 VAL A 20 1.964 14.552 -8.986 1.00 51.11 H new ATOM 291 N CYS A 21 1.395 12.749 -5.816 1.00 32.22 N ATOM 292 CA CYS A 21 0.006 12.758 -5.373 1.00 31.14 C ATOM 293 C CYS A 21 -0.686 14.056 -5.779 1.00 31.05 C ATOM 294 O CYS A 21 -0.588 15.067 -5.084 1.00 10.42 O ATOM 295 CB CYS A 21 -0.068 12.581 -3.855 1.00 31.33 C ATOM 296 SG CYS A 21 -1.739 12.797 -3.161 1.00 62.45 S ATOM 0 H CYS A 21 2.078 12.812 -5.061 1.00 32.22 H new ATOM 0 HA CYS A 21 -0.508 11.926 -5.855 1.00 31.14 H new ATOM 0 HB2 CYS A 21 0.295 11.586 -3.598 1.00 31.33 H new ATOM 0 HB3 CYS A 21 0.605 13.297 -3.383 1.00 31.33 H new ATOM 301 N SER A 22 -1.386 14.019 -6.908 1.00 62.20 N ATOM 302 CA SER A 22 -2.092 15.192 -7.409 1.00 4.51 C ATOM 303 C SER A 22 -3.358 15.452 -6.598 1.00 43.12 C ATOM 304 O SER A 22 -4.377 14.789 -6.789 1.00 70.21 O ATOM 305 CB SER A 22 -2.447 15.009 -8.886 1.00 23.54 C ATOM 306 OG SER A 22 -2.662 16.258 -9.518 1.00 11.31 O ATOM 0 H SER A 22 -1.479 13.189 -7.493 1.00 62.20 H new ATOM 0 HA SER A 22 -1.432 16.053 -7.306 1.00 4.51 H new ATOM 0 HB2 SER A 22 -1.643 14.475 -9.393 1.00 23.54 H new ATOM 0 HB3 SER A 22 -3.343 14.394 -8.974 1.00 23.54 H new ATOM 0 HG SER A 22 -2.569 16.154 -10.488 1.00 11.31 H new ATOM 312 N ARG A 23 -3.284 16.422 -5.693 1.00 13.04 N ATOM 313 CA ARG A 23 -4.423 16.770 -4.851 1.00 71.53 C ATOM 314 C ARG A 23 -5.520 17.441 -5.672 1.00 12.42 C ATOM 315 O ARG A 23 -6.678 17.489 -5.257 1.00 13.12 O ATOM 316 CB ARG A 23 -3.982 17.695 -3.716 1.00 22.45 C ATOM 317 CG ARG A 23 -2.703 17.247 -3.027 1.00 63.24 C ATOM 318 CD ARG A 23 -1.521 18.115 -3.429 1.00 43.03 C ATOM 319 NE ARG A 23 -0.270 17.361 -3.452 1.00 73.22 N ATOM 320 CZ ARG A 23 0.407 17.027 -2.359 1.00 74.21 C ATOM 321 NH1 ARG A 23 -0.044 17.378 -1.163 1.00 13.11 N ATOM 322 NH2 ARG A 23 1.537 16.339 -2.461 1.00 50.44 N ATOM 0 H ARG A 23 -2.448 16.981 -5.524 1.00 13.04 H new ATOM 0 HA ARG A 23 -4.823 15.850 -4.425 1.00 71.53 H new ATOM 0 HB2 ARG A 23 -3.838 18.700 -4.113 1.00 22.45 H new ATOM 0 HB3 ARG A 23 -4.781 17.756 -2.977 1.00 22.45 H new ATOM 0 HG2 ARG A 23 -2.836 17.290 -1.946 1.00 63.24 H new ATOM 0 HG3 ARG A 23 -2.496 16.208 -3.282 1.00 63.24 H new ATOM 0 HD2 ARG A 23 -1.704 18.543 -4.415 1.00 43.03 H new ATOM 0 HD3 ARG A 23 -1.429 18.948 -2.732 1.00 43.03 H new ATOM 0 HE ARG A 23 0.104 17.075 -4.357 1.00 73.22 H new ATOM 0 HH11 ARG A 23 -0.913 17.906 -1.080 1.00 13.11 H new ATOM 0 HH12 ARG A 23 0.478 17.120 -0.325 1.00 13.11 H new ATOM 0 HH21 ARG A 23 1.887 16.066 -3.379 1.00 50.44 H new ATOM 0 HH22 ARG A 23 2.056 16.083 -1.621 1.00 50.44 H new ATOM 336 N ARG A 24 -5.147 17.960 -6.837 1.00 70.43 N ATOM 337 CA ARG A 24 -6.099 18.630 -7.715 1.00 4.20 C ATOM 338 C ARG A 24 -6.816 17.623 -8.609 1.00 51.54 C ATOM 339 O ARG A 24 -8.035 17.681 -8.774 1.00 13.35 O ATOM 340 CB ARG A 24 -5.384 19.674 -8.575 1.00 64.11 C ATOM 341 CG ARG A 24 -4.995 20.930 -7.812 1.00 32.41 C ATOM 342 CD ARG A 24 -5.273 22.184 -8.625 1.00 43.13 C ATOM 343 NE ARG A 24 -4.094 23.040 -8.731 1.00 20.20 N ATOM 344 CZ ARG A 24 -3.112 22.834 -9.601 1.00 61.34 C ATOM 345 NH1 ARG A 24 -3.167 21.806 -10.438 1.00 14.25 N ATOM 346 NH2 ARG A 24 -2.072 23.657 -9.637 1.00 23.30 N ATOM 0 H ARG A 24 -4.192 17.929 -7.195 1.00 70.43 H new ATOM 0 HA ARG A 24 -6.841 19.129 -7.092 1.00 4.20 H new ATOM 0 HB2 ARG A 24 -4.487 19.227 -9.003 1.00 64.11 H new ATOM 0 HB3 ARG A 24 -6.031 19.951 -9.408 1.00 64.11 H new ATOM 0 HG2 ARG A 24 -5.548 20.973 -6.874 1.00 32.41 H new ATOM 0 HG3 ARG A 24 -3.936 20.888 -7.556 1.00 32.41 H new ATOM 0 HD2 ARG A 24 -5.607 21.902 -9.623 1.00 43.13 H new ATOM 0 HD3 ARG A 24 -6.086 22.743 -8.163 1.00 43.13 H new ATOM 0 HE ARG A 24 -4.021 23.840 -8.102 1.00 20.20 H new ATOM 0 HH11 ARG A 24 -3.965 21.171 -10.414 1.00 14.25 H new ATOM 0 HH12 ARG A 24 -2.411 21.650 -11.105 1.00 14.25 H new ATOM 0 HH21 ARG A 24 -2.026 24.449 -8.996 1.00 23.30 H new ATOM 0 HH22 ARG A 24 -1.318 23.498 -10.306 1.00 23.30 H new ATOM 360 N HIS A 25 -6.052 16.702 -9.186 1.00 64.41 N ATOM 361 CA HIS A 25 -6.614 15.682 -10.064 1.00 73.30 C ATOM 362 C HIS A 25 -7.282 14.575 -9.253 1.00 63.02 C ATOM 363 O HIS A 25 -8.234 13.945 -9.711 1.00 15.25 O ATOM 364 CB HIS A 25 -5.524 15.089 -10.957 1.00 4.03 C ATOM 365 CG HIS A 25 -5.236 15.910 -12.176 1.00 73.43 C ATOM 366 ND1 HIS A 25 -5.854 15.695 -13.390 1.00 64.25 N ATOM 367 CD2 HIS A 25 -4.393 16.951 -12.364 1.00 2.41 C ATOM 368 CE1 HIS A 25 -5.401 16.568 -14.273 1.00 20.14 C ATOM 369 NE2 HIS A 25 -4.514 17.342 -13.675 1.00 4.33 N ATOM 0 H HIS A 25 -5.041 16.641 -9.062 1.00 64.41 H new ATOM 0 HA HIS A 25 -7.369 16.155 -10.692 1.00 73.30 H new ATOM 0 HB2 HIS A 25 -4.608 14.982 -10.376 1.00 4.03 H new ATOM 0 HB3 HIS A 25 -5.824 14.088 -11.266 1.00 4.03 H new ATOM 0 HD1 HIS A 25 -6.552 14.975 -13.577 1.00 64.25 H new ATOM 0 HD2 HIS A 25 -3.745 17.393 -11.621 1.00 2.41 H new ATOM 0 HE1 HIS A 25 -5.705 16.637 -15.307 1.00 20.14 H new ATOM 377 N GLY A 26 -6.774 14.343 -8.046 1.00 43.15 N ATOM 378 CA GLY A 26 -7.332 13.312 -7.192 1.00 74.30 C ATOM 379 C GLY A 26 -6.677 11.962 -7.408 1.00 75.14 C ATOM 380 O GLY A 26 -7.214 10.932 -7.000 1.00 61.11 O ATOM 0 H GLY A 26 -5.986 14.851 -7.645 1.00 43.15 H new ATOM 0 HA2 GLY A 26 -7.215 13.606 -6.149 1.00 74.30 H new ATOM 0 HA3 GLY A 26 -8.402 13.228 -7.381 1.00 74.30 H new ATOM 384 N TRP A 27 -5.516 11.966 -8.053 1.00 55.40 N ATOM 385 CA TRP A 27 -4.788 10.732 -8.324 1.00 75.05 C ATOM 386 C TRP A 27 -3.319 11.019 -8.614 1.00 32.23 C ATOM 387 O TRP A 27 -2.943 12.156 -8.898 1.00 3.33 O ATOM 388 CB TRP A 27 -5.419 9.993 -9.506 1.00 41.22 C ATOM 389 CG TRP A 27 -5.424 10.794 -10.773 1.00 10.20 C ATOM 390 CD1 TRP A 27 -4.335 11.271 -11.446 1.00 12.15 C ATOM 391 CD2 TRP A 27 -6.573 11.213 -11.517 1.00 70.04 C ATOM 392 NE1 TRP A 27 -4.738 11.961 -12.563 1.00 53.23 N ATOM 393 CE2 TRP A 27 -6.106 11.939 -12.630 1.00 52.35 C ATOM 394 CE3 TRP A 27 -7.950 11.043 -11.353 1.00 54.45 C ATOM 395 CZ2 TRP A 27 -6.969 12.495 -13.571 1.00 71.25 C ATOM 396 CZ3 TRP A 27 -8.805 11.596 -12.288 1.00 74.41 C ATOM 397 CH2 TRP A 27 -8.313 12.313 -13.386 1.00 43.40 C ATOM 0 H TRP A 27 -5.059 12.810 -8.398 1.00 55.40 H new ATOM 0 HA TRP A 27 -4.847 10.102 -7.437 1.00 75.05 H new ATOM 0 HB2 TRP A 27 -4.877 9.063 -9.675 1.00 41.22 H new ATOM 0 HB3 TRP A 27 -6.444 9.723 -9.251 1.00 41.22 H new ATOM 0 HD1 TRP A 27 -3.308 11.127 -11.144 1.00 12.15 H new ATOM 0 HE1 TRP A 27 -4.119 12.416 -13.234 1.00 53.23 H new ATOM 0 HE3 TRP A 27 -8.339 10.490 -10.511 1.00 54.45 H new ATOM 0 HZ2 TRP A 27 -6.591 13.050 -14.417 1.00 71.25 H new ATOM 0 HZ3 TRP A 27 -9.871 11.473 -12.170 1.00 74.41 H new ATOM 0 HH2 TRP A 27 -9.007 12.730 -14.100 1.00 43.40 H new ATOM 408 N CYS A 28 -2.493 9.981 -8.540 1.00 44.12 N ATOM 409 CA CYS A 28 -1.064 10.121 -8.794 1.00 2.51 C ATOM 410 C CYS A 28 -0.804 10.488 -10.252 1.00 62.02 C ATOM 411 O CYS A 28 -1.268 9.807 -11.167 1.00 43.21 O ATOM 412 CB CYS A 28 -0.333 8.824 -8.445 1.00 24.34 C ATOM 413 SG CYS A 28 -0.568 8.278 -6.723 1.00 10.15 S ATOM 0 H CYS A 28 -2.789 9.033 -8.306 1.00 44.12 H new ATOM 0 HA CYS A 28 -0.685 10.925 -8.162 1.00 2.51 H new ATOM 0 HB2 CYS A 28 -0.675 8.035 -9.115 1.00 24.34 H new ATOM 0 HB3 CYS A 28 0.733 8.959 -8.630 1.00 24.34 H new ATOM 418 N VAL A 29 -0.058 11.569 -10.461 1.00 73.42 N ATOM 419 CA VAL A 29 0.265 12.025 -11.807 1.00 42.54 C ATOM 420 C VAL A 29 1.762 11.923 -12.078 1.00 1.03 C ATOM 421 O VAL A 29 2.564 11.815 -11.150 1.00 44.33 O ATOM 422 CB VAL A 29 -0.187 13.481 -12.030 1.00 31.11 C ATOM 423 CG1 VAL A 29 -1.705 13.575 -12.024 1.00 52.35 C ATOM 424 CG2 VAL A 29 0.416 14.393 -10.973 1.00 11.35 C ATOM 0 H VAL A 29 0.333 12.144 -9.715 1.00 73.42 H new ATOM 0 HA VAL A 29 -0.272 11.375 -12.498 1.00 42.54 H new ATOM 0 HB VAL A 29 0.170 13.809 -13.006 1.00 31.11 H new ATOM 0 HG11 VAL A 29 -2.006 14.610 -12.183 1.00 52.35 H new ATOM 0 HG12 VAL A 29 -2.111 12.953 -12.821 1.00 52.35 H new ATOM 0 HG13 VAL A 29 -2.087 13.229 -11.063 1.00 52.35 H new ATOM 0 HG21 VAL A 29 0.086 15.418 -11.146 1.00 11.35 H new ATOM 0 HG22 VAL A 29 0.091 14.069 -9.984 1.00 11.35 H new ATOM 0 HG23 VAL A 29 1.504 14.347 -11.030 1.00 11.35 H new ATOM 434 N TRP A 30 2.131 11.958 -13.353 1.00 32.20 N ATOM 435 CA TRP A 30 3.533 11.869 -13.746 1.00 13.33 C ATOM 436 C TRP A 30 4.340 13.015 -13.145 1.00 32.34 C ATOM 437 O TRP A 30 4.014 14.186 -13.340 1.00 75.40 O ATOM 438 CB TRP A 30 3.659 11.885 -15.270 1.00 14.20 C ATOM 439 CG TRP A 30 3.112 10.652 -15.924 1.00 41.41 C ATOM 440 CD1 TRP A 30 2.189 10.598 -16.929 1.00 42.42 C ATOM 441 CD2 TRP A 30 3.454 9.296 -15.617 1.00 15.31 C ATOM 442 NE1 TRP A 30 1.936 9.290 -17.265 1.00 42.44 N ATOM 443 CE2 TRP A 30 2.700 8.472 -16.476 1.00 11.34 C ATOM 444 CE3 TRP A 30 4.324 8.698 -14.702 1.00 33.02 C ATOM 445 CZ2 TRP A 30 2.791 7.083 -16.443 1.00 50.32 C ATOM 446 CZ3 TRP A 30 4.413 7.319 -14.671 1.00 12.33 C ATOM 447 CH2 TRP A 30 3.651 6.524 -15.537 1.00 52.42 C ATOM 0 H TRP A 30 1.479 12.047 -14.133 1.00 32.20 H new ATOM 0 HA TRP A 30 3.932 10.929 -13.366 1.00 13.33 H new ATOM 0 HB2 TRP A 30 3.136 12.758 -15.662 1.00 14.20 H new ATOM 0 HB3 TRP A 30 4.709 11.995 -15.540 1.00 14.20 H new ATOM 0 HD1 TRP A 30 1.726 11.457 -17.392 1.00 42.42 H new ATOM 0 HE1 TRP A 30 1.285 8.979 -17.985 1.00 42.44 H new ATOM 0 HE3 TRP A 30 4.916 9.302 -14.031 1.00 33.02 H new ATOM 0 HZ2 TRP A 30 2.204 6.468 -17.109 1.00 50.32 H new ATOM 0 HZ3 TRP A 30 5.082 6.846 -13.967 1.00 12.33 H new ATOM 0 HH2 TRP A 30 3.744 5.449 -15.489 1.00 52.42 H new ATOM 458 N ASP A 31 5.394 12.670 -12.413 1.00 71.13 N ATOM 459 CA ASP A 31 6.249 13.670 -11.785 1.00 14.34 C ATOM 460 C ASP A 31 7.261 14.224 -12.782 1.00 43.11 C ATOM 461 O ASP A 31 8.027 13.474 -13.386 1.00 0.01 O ATOM 462 CB ASP A 31 6.976 13.067 -10.582 1.00 0.41 C ATOM 463 CG ASP A 31 7.737 14.108 -9.784 1.00 51.12 C ATOM 464 OD1 ASP A 31 7.310 15.282 -9.782 1.00 24.44 O ATOM 465 OD2 ASP A 31 8.760 13.749 -9.163 1.00 54.32 O ATOM 0 H ASP A 31 5.676 11.705 -12.240 1.00 71.13 H new ATOM 0 HA ASP A 31 5.617 14.490 -11.444 1.00 14.34 H new ATOM 0 HB2 ASP A 31 6.252 12.574 -9.933 1.00 0.41 H new ATOM 0 HB3 ASP A 31 7.669 12.300 -10.927 1.00 0.41 H new ATOM 470 N GLY A 32 7.258 15.543 -12.951 1.00 3.04 N ATOM 471 CA GLY A 32 8.180 16.175 -13.877 1.00 31.33 C ATOM 472 C GLY A 32 7.471 16.816 -15.053 1.00 41.11 C ATOM 473 O GLY A 32 8.019 17.701 -15.711 1.00 50.41 O ATOM 0 H GLY A 32 6.633 16.185 -12.463 1.00 3.04 H new ATOM 0 HA2 GLY A 32 8.759 16.933 -13.349 1.00 31.33 H new ATOM 0 HA3 GLY A 32 8.888 15.432 -14.244 1.00 31.33 H new ATOM 477 N THR A 33 6.248 16.368 -15.321 1.00 44.24 N ATOM 478 CA THR A 33 5.465 16.902 -16.428 1.00 73.01 C ATOM 479 C THR A 33 4.153 17.501 -15.934 1.00 51.03 C ATOM 480 O THR A 33 3.646 18.467 -16.505 1.00 2.20 O ATOM 481 CB THR A 33 5.157 15.814 -17.475 1.00 4.42 C ATOM 482 OG1 THR A 33 4.469 16.389 -18.591 1.00 12.31 O ATOM 483 CG2 THR A 33 4.313 14.703 -16.869 1.00 0.51 C ATOM 0 H THR A 33 5.779 15.637 -14.786 1.00 44.24 H new ATOM 0 HA THR A 33 6.066 17.683 -16.893 1.00 73.01 H new ATOM 0 HB THR A 33 6.102 15.387 -17.812 1.00 4.42 H new ATOM 0 HG1 THR A 33 4.278 15.691 -19.252 1.00 12.31 H new ATOM 0 HG21 THR A 33 4.108 13.947 -17.627 1.00 0.51 H new ATOM 0 HG22 THR A 33 4.853 14.248 -16.039 1.00 0.51 H new ATOM 0 HG23 THR A 33 3.372 15.117 -16.507 1.00 0.51 H new