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= -0.117 USER MOD Set 1.2: A 25 HIS : no HE2:sc= 0.209 K(o=0.092,f=-0.88) USER MOD Single : A 1 GLU N :NH3+ 154:sc= 0.0134 (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 : amide:sc= -1.86 K(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= 0 X(o=0,f=-0.012) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 1.351 0.053 0.020 1.00 11.44 N ATOM 2 CA GLU A 1 2.255 0.136 -1.121 1.00 54.20 C ATOM 3 C GLU A 1 2.014 1.418 -1.914 1.00 21.15 C ATOM 4 O GLU A 1 1.002 2.094 -1.730 1.00 55.20 O ATOM 5 CB GLU A 1 2.075 -1.080 -2.031 1.00 60.53 C ATOM 6 CG GLU A 1 3.341 -1.903 -2.204 1.00 74.41 C ATOM 7 CD GLU A 1 4.268 -1.332 -3.259 1.00 25.23 C ATOM 8 OE1 GLU A 1 3.900 -1.359 -4.451 1.00 52.24 O ATOM 9 OE2 GLU A 1 5.364 -0.858 -2.890 1.00 73.14 O ATOM 0 H1 GLU A 1 1.204 -0.945 0.275 1.00 11.44 H new ATOM 0 H2 GLU A 1 1.765 0.560 0.828 1.00 11.44 H new ATOM 0 H3 GLU A 1 0.438 0.485 -0.228 1.00 11.44 H new ATOM 0 HA GLU A 1 3.277 0.150 -0.742 1.00 54.20 H new ATOM 0 HB2 GLU A 1 1.291 -1.717 -1.622 1.00 60.53 H new ATOM 0 HB3 GLU A 1 1.734 -0.743 -3.010 1.00 60.53 H new ATOM 0 HG2 GLU A 1 3.869 -1.955 -1.252 1.00 74.41 H new ATOM 0 HG3 GLU A 1 3.072 -2.924 -2.476 1.00 74.41 H new ATOM 16 N CYS A 2 2.953 1.746 -2.795 1.00 53.30 N ATOM 17 CA CYS A 2 2.845 2.947 -3.616 1.00 24.44 C ATOM 18 C CYS A 2 1.861 2.735 -4.762 1.00 50.33 C ATOM 19 O CYS A 2 1.708 1.622 -5.265 1.00 52.24 O ATOM 20 CB CYS A 2 4.217 3.334 -4.171 1.00 62.04 C ATOM 21 SG CYS A 2 4.829 2.225 -5.480 1.00 63.24 S ATOM 0 H CYS A 2 3.797 1.197 -2.959 1.00 53.30 H new ATOM 0 HA CYS A 2 2.473 3.756 -2.987 1.00 24.44 H new ATOM 0 HB2 CYS A 2 4.165 4.349 -4.565 1.00 62.04 H new ATOM 0 HB3 CYS A 2 4.938 3.346 -3.353 1.00 62.04 H new ATOM 26 N ARG A 3 1.197 3.812 -5.170 1.00 74.42 N ATOM 27 CA ARG A 3 0.226 3.744 -6.256 1.00 45.54 C ATOM 28 C ARG A 3 0.854 4.191 -7.574 1.00 33.11 C ATOM 29 O ARG A 3 1.864 4.895 -7.585 1.00 60.52 O ATOM 30 CB ARG A 3 -0.990 4.616 -5.937 1.00 63.22 C ATOM 31 CG ARG A 3 -1.654 4.273 -4.614 1.00 32.21 C ATOM 32 CD ARG A 3 -3.097 3.834 -4.812 1.00 43.41 C ATOM 33 NE ARG A 3 -3.542 2.926 -3.759 1.00 72.53 N ATOM 34 CZ ARG A 3 -4.813 2.593 -3.564 1.00 55.54 C ATOM 35 NH1 ARG A 3 -5.760 3.093 -4.347 1.00 70.42 N ATOM 36 NH2 ARG A 3 -5.140 1.760 -2.585 1.00 31.01 N ATOM 0 H ARG A 3 1.314 4.741 -4.765 1.00 74.42 H new ATOM 0 HA ARG A 3 -0.096 2.708 -6.359 1.00 45.54 H new ATOM 0 HB2 ARG A 3 -0.682 5.662 -5.919 1.00 63.22 H new ATOM 0 HB3 ARG A 3 -1.721 4.512 -6.739 1.00 63.22 H new ATOM 0 HG2 ARG A 3 -1.095 3.478 -4.121 1.00 32.21 H new ATOM 0 HG3 ARG A 3 -1.624 5.140 -3.955 1.00 32.21 H new ATOM 0 HD2 ARG A 3 -3.743 4.711 -4.831 1.00 43.41 H new ATOM 0 HD3 ARG A 3 -3.197 3.343 -5.780 1.00 43.41 H new ATOM 0 HE ARG A 3 -2.838 2.525 -3.139 1.00 72.53 H new ATOM 0 HH11 ARG A 3 -5.513 3.734 -5.101 1.00 70.42 H new ATOM 0 HH12 ARG A 3 -6.735 2.836 -4.196 1.00 70.42 H new ATOM 0 HH21 ARG A 3 -4.415 1.374 -1.980 1.00 31.01 H new ATOM 0 HH22 ARG A 3 -6.117 1.505 -2.437 1.00 31.01 H new ATOM 50 N TYR A 4 0.248 3.777 -8.681 1.00 64.14 N ATOM 51 CA TYR A 4 0.749 4.131 -10.004 1.00 50.32 C ATOM 52 C TYR A 4 -0.080 5.256 -10.617 1.00 73.42 C ATOM 53 O TYR A 4 -0.938 5.841 -9.956 1.00 21.22 O ATOM 54 CB TYR A 4 0.731 2.909 -10.924 1.00 14.22 C ATOM 55 CG TYR A 4 -0.645 2.307 -11.104 1.00 2.42 C ATOM 56 CD1 TYR A 4 -1.126 1.348 -10.221 1.00 51.33 C ATOM 57 CD2 TYR A 4 -1.463 2.699 -12.156 1.00 74.01 C ATOM 58 CE1 TYR A 4 -2.382 0.795 -10.383 1.00 3.45 C ATOM 59 CE2 TYR A 4 -2.721 2.152 -12.324 1.00 51.52 C ATOM 60 CZ TYR A 4 -3.175 1.201 -11.435 1.00 75.22 C ATOM 61 OH TYR A 4 -4.427 0.653 -11.598 1.00 54.54 O ATOM 0 H TYR A 4 -0.590 3.196 -8.689 1.00 64.14 H new ATOM 0 HA TYR A 4 1.776 4.479 -9.894 1.00 50.32 H new ATOM 0 HB2 TYR A 4 1.125 3.193 -11.900 1.00 14.22 H new ATOM 0 HB3 TYR A 4 1.400 2.150 -10.519 1.00 14.22 H new ATOM 0 HD1 TYR A 4 -0.508 1.030 -9.394 1.00 51.33 H new ATOM 0 HD2 TYR A 4 -1.110 3.444 -12.854 1.00 74.01 H new ATOM 0 HE1 TYR A 4 -2.740 0.049 -9.689 1.00 3.45 H new ATOM 0 HE2 TYR A 4 -3.345 2.468 -13.147 1.00 51.52 H new ATOM 0 HH TYR A 4 -4.857 1.047 -12.386 1.00 54.54 H new ATOM 71 N TRP A 5 0.182 5.551 -11.885 1.00 73.12 N ATOM 72 CA TRP A 5 -0.540 6.605 -12.589 1.00 73.33 C ATOM 73 C TRP A 5 -2.047 6.428 -12.436 1.00 60.25 C ATOM 74 O TRP A 5 -2.572 5.326 -12.599 1.00 34.44 O ATOM 75 CB TRP A 5 -0.162 6.608 -14.071 1.00 74.54 C ATOM 76 CG TRP A 5 -0.451 7.910 -14.755 1.00 62.44 C ATOM 77 CD1 TRP A 5 -0.135 9.160 -14.305 1.00 30.41 C ATOM 78 CD2 TRP A 5 -1.114 8.089 -16.011 1.00 55.32 C ATOM 79 NE1 TRP A 5 -0.563 10.106 -15.205 1.00 65.41 N ATOM 80 CE2 TRP A 5 -1.166 9.475 -16.261 1.00 24.32 C ATOM 81 CE3 TRP A 5 -1.668 7.215 -16.950 1.00 75.00 C ATOM 82 CZ2 TRP A 5 -1.750 10.003 -17.409 1.00 61.20 C ATOM 83 CZ3 TRP A 5 -2.248 7.741 -18.089 1.00 32.31 C ATOM 84 CH2 TRP A 5 -2.285 9.124 -18.311 1.00 63.31 C ATOM 0 H TRP A 5 0.888 5.076 -12.447 1.00 73.12 H new ATOM 0 HA TRP A 5 -0.259 7.561 -12.148 1.00 73.33 H new ATOM 0 HB2 TRP A 5 0.900 6.383 -14.168 1.00 74.54 H new ATOM 0 HB3 TRP A 5 -0.705 5.811 -14.579 1.00 74.54 H new ATOM 0 HD1 TRP A 5 0.376 9.374 -13.378 1.00 30.41 H new ATOM 0 HE1 TRP A 5 -0.450 11.115 -15.103 1.00 65.41 H new ATOM 0 HE3 TRP A 5 -1.643 6.147 -16.789 1.00 75.00 H new ATOM 0 HZ2 TRP A 5 -1.780 11.069 -17.582 1.00 61.20 H new ATOM 0 HZ3 TRP A 5 -2.680 7.074 -18.821 1.00 32.31 H new ATOM 0 HH2 TRP A 5 -2.745 9.504 -19.212 1.00 63.31 H new ATOM 95 N LEU A 6 -2.738 7.519 -12.124 1.00 64.31 N ATOM 96 CA LEU A 6 -4.186 7.484 -11.950 1.00 25.23 C ATOM 97 C LEU A 6 -4.581 6.466 -10.885 1.00 74.31 C ATOM 98 O LEU A 6 -5.700 5.954 -10.887 1.00 12.05 O ATOM 99 CB LEU A 6 -4.871 7.146 -13.275 1.00 24.41 C ATOM 100 CG LEU A 6 -4.335 7.869 -14.511 1.00 64.52 C ATOM 101 CD1 LEU A 6 -5.229 7.606 -15.713 1.00 31.13 C ATOM 102 CD2 LEU A 6 -4.218 9.363 -14.247 1.00 35.42 C ATOM 0 H LEU A 6 -2.319 8.439 -11.986 1.00 64.31 H new ATOM 0 HA LEU A 6 -4.512 8.471 -11.622 1.00 25.23 H new ATOM 0 HB2 LEU A 6 -4.786 6.072 -13.441 1.00 24.41 H new ATOM 0 HB3 LEU A 6 -5.933 7.371 -13.179 1.00 24.41 H new ATOM 0 HG LEU A 6 -3.341 7.481 -14.732 1.00 64.52 H new ATOM 0 HD11 LEU A 6 -4.832 8.129 -16.583 1.00 31.13 H new ATOM 0 HD12 LEU A 6 -5.260 6.535 -15.916 1.00 31.13 H new ATOM 0 HD13 LEU A 6 -6.236 7.965 -15.503 1.00 31.13 H new ATOM 0 HD21 LEU A 6 -3.835 9.861 -15.138 1.00 35.42 H new ATOM 0 HD22 LEU A 6 -5.200 9.767 -13.999 1.00 35.42 H new ATOM 0 HD23 LEU A 6 -3.535 9.533 -13.414 1.00 35.42 H new ATOM 114 N GLY A 7 -3.655 6.178 -9.975 1.00 75.33 N ATOM 115 CA GLY A 7 -3.928 5.224 -8.916 1.00 64.42 C ATOM 116 C GLY A 7 -4.903 5.761 -7.888 1.00 54.23 C ATOM 117 O GLY A 7 -5.800 5.048 -7.440 1.00 64.51 O ATOM 0 H GLY A 7 -2.721 6.588 -9.952 1.00 75.33 H new ATOM 0 HA2 GLY A 7 -4.331 4.309 -9.351 1.00 64.42 H new ATOM 0 HA3 GLY A 7 -2.994 4.958 -8.422 1.00 64.42 H new ATOM 121 N GLY A 8 -4.728 7.024 -7.512 1.00 12.41 N ATOM 122 CA GLY A 8 -5.607 7.635 -6.531 1.00 61.05 C ATOM 123 C GLY A 8 -4.953 7.767 -5.170 1.00 54.52 C ATOM 124 O GLY A 8 -5.139 6.917 -4.299 1.00 5.32 O ATOM 0 H GLY A 8 -3.994 7.635 -7.869 1.00 12.41 H new ATOM 0 HA2 GLY A 8 -5.909 8.621 -6.883 1.00 61.05 H new ATOM 0 HA3 GLY A 8 -6.514 7.038 -6.439 1.00 61.05 H new ATOM 128 N CYS A 9 -4.185 8.836 -4.986 1.00 30.20 N ATOM 129 CA CYS A 9 -3.499 9.076 -3.722 1.00 54.51 C ATOM 130 C CYS A 9 -4.463 9.633 -2.678 1.00 30.22 C ATOM 131 O CYS A 9 -5.673 9.686 -2.900 1.00 64.20 O ATOM 132 CB CYS A 9 -2.335 10.048 -3.926 1.00 71.24 C ATOM 133 SG CYS A 9 -2.848 11.748 -4.331 1.00 43.34 S ATOM 0 H CYS A 9 -4.022 9.550 -5.696 1.00 30.20 H new ATOM 0 HA CYS A 9 -3.110 8.124 -3.362 1.00 54.51 H new ATOM 0 HB2 CYS A 9 -1.730 10.069 -3.020 1.00 71.24 H new ATOM 0 HB3 CYS A 9 -1.698 9.672 -4.726 1.00 71.24 H new ATOM 138 N SER A 10 -3.918 10.047 -1.538 1.00 63.35 N ATOM 139 CA SER A 10 -4.729 10.596 -0.458 1.00 64.11 C ATOM 140 C SER A 10 -3.883 11.466 0.467 1.00 14.12 C ATOM 141 O SER A 10 -2.736 11.786 0.159 1.00 23.03 O ATOM 142 CB SER A 10 -5.383 9.467 0.341 1.00 1.43 C ATOM 143 OG SER A 10 -6.691 9.825 0.752 1.00 0.41 O ATOM 0 H SER A 10 -2.918 10.012 -1.339 1.00 63.35 H new ATOM 0 HA SER A 10 -5.508 11.217 -0.900 1.00 64.11 H new ATOM 0 HB2 SER A 10 -5.424 8.563 -0.267 1.00 1.43 H new ATOM 0 HB3 SER A 10 -4.774 9.236 1.215 1.00 1.43 H new ATOM 0 HG SER A 10 -7.088 9.086 1.259 1.00 0.41 H new ATOM 149 N ALA A 11 -4.460 11.846 1.603 1.00 75.44 N ATOM 150 CA ALA A 11 -3.761 12.677 2.574 1.00 20.14 C ATOM 151 C ALA A 11 -2.687 11.880 3.307 1.00 62.35 C ATOM 152 O ALA A 11 -1.734 12.447 3.839 1.00 64.24 O ATOM 153 CB ALA A 11 -4.748 13.272 3.567 1.00 12.14 C ATOM 0 H ALA A 11 -5.410 11.591 1.873 1.00 75.44 H new ATOM 0 HA ALA A 11 -3.271 13.488 2.035 1.00 20.14 H new ATOM 0 HB1 ALA A 11 -4.212 13.891 4.287 1.00 12.14 H new ATOM 0 HB2 ALA A 11 -5.476 13.884 3.034 1.00 12.14 H new ATOM 0 HB3 ALA A 11 -5.264 12.469 4.093 1.00 12.14 H new ATOM 159 N GLY A 12 -2.848 10.560 3.330 1.00 15.02 N ATOM 160 CA GLY A 12 -1.885 9.707 4.001 1.00 71.42 C ATOM 161 C GLY A 12 -1.347 8.617 3.095 1.00 31.53 C ATOM 162 O GLY A 12 -0.844 7.599 3.571 1.00 43.23 O ATOM 0 H GLY A 12 -3.628 10.067 2.896 1.00 15.02 H new ATOM 0 HA2 GLY A 12 -1.057 10.315 4.364 1.00 71.42 H new ATOM 0 HA3 GLY A 12 -2.353 9.252 4.874 1.00 71.42 H new ATOM 166 N GLN A 13 -1.455 8.829 1.788 1.00 72.43 N ATOM 167 CA GLN A 13 -0.977 7.854 0.814 1.00 33.02 C ATOM 168 C GLN A 13 0.253 8.376 0.080 1.00 41.31 C ATOM 169 O GLN A 13 0.667 9.520 0.275 1.00 64.34 O ATOM 170 CB GLN A 13 -2.082 7.521 -0.190 1.00 70.00 C ATOM 171 CG GLN A 13 -2.828 6.236 0.130 1.00 62.51 C ATOM 172 CD GLN A 13 -3.750 5.801 -0.992 1.00 53.30 C ATOM 173 OE1 GLN A 13 -4.930 5.528 -0.770 1.00 53.34 O ATOM 174 NE2 GLN A 13 -3.216 5.735 -2.206 1.00 11.21 N ATOM 0 H GLN A 13 -1.869 9.667 1.379 1.00 72.43 H new ATOM 0 HA GLN A 13 -0.699 6.947 1.351 1.00 33.02 H new ATOM 0 HB2 GLN A 13 -2.794 8.346 -0.221 1.00 70.00 H new ATOM 0 HB3 GLN A 13 -1.645 7.439 -1.185 1.00 70.00 H new ATOM 0 HG2 GLN A 13 -2.108 5.443 0.331 1.00 62.51 H new ATOM 0 HG3 GLN A 13 -3.411 6.376 1.040 1.00 62.51 H new ATOM 0 HE21 GLN A 13 -2.233 5.970 -2.344 1.00 11.21 H new ATOM 0 HE22 GLN A 13 -3.789 5.449 -3.000 1.00 11.21 H new ATOM 183 N THR A 14 0.835 7.531 -0.766 1.00 11.24 N ATOM 184 CA THR A 14 2.019 7.907 -1.528 1.00 71.30 C ATOM 185 C THR A 14 1.924 7.415 -2.968 1.00 25.02 C ATOM 186 O THR A 14 1.066 6.597 -3.300 1.00 42.04 O ATOM 187 CB THR A 14 3.301 7.343 -0.888 1.00 24.30 C ATOM 188 OG1 THR A 14 3.130 7.222 0.528 1.00 33.45 O ATOM 189 CG2 THR A 14 4.494 8.240 -1.185 1.00 32.44 C ATOM 0 H THR A 14 0.505 6.582 -0.940 1.00 11.24 H new ATOM 0 HA THR A 14 2.068 8.996 -1.521 1.00 71.30 H new ATOM 0 HB THR A 14 3.491 6.359 -1.316 1.00 24.30 H new ATOM 0 HG1 THR A 14 3.949 6.861 0.927 1.00 33.45 H new ATOM 0 HG21 THR A 14 5.388 7.821 -0.723 1.00 32.44 H new ATOM 0 HG22 THR A 14 4.640 8.306 -2.263 1.00 32.44 H new ATOM 0 HG23 THR A 14 4.310 9.236 -0.782 1.00 32.44 H new ATOM 197 N CYS A 15 2.812 7.918 -3.819 1.00 61.23 N ATOM 198 CA CYS A 15 2.830 7.530 -5.224 1.00 74.34 C ATOM 199 C CYS A 15 4.188 6.953 -5.613 1.00 31.45 C ATOM 200 O CYS A 15 5.230 7.438 -5.172 1.00 1.22 O ATOM 201 CB CYS A 15 2.502 8.733 -6.111 1.00 70.54 C ATOM 202 SG CYS A 15 0.841 9.429 -5.836 1.00 62.23 S ATOM 0 H CYS A 15 3.529 8.596 -3.560 1.00 61.23 H new ATOM 0 HA CYS A 15 2.073 6.760 -5.372 1.00 74.34 H new ATOM 0 HB2 CYS A 15 3.244 9.512 -5.937 1.00 70.54 H new ATOM 0 HB3 CYS A 15 2.591 8.436 -7.156 1.00 70.54 H new ATOM 207 N CYS A 16 4.168 5.913 -6.440 1.00 42.54 N ATOM 208 CA CYS A 16 5.397 5.269 -6.889 1.00 34.12 C ATOM 209 C CYS A 16 6.352 6.287 -7.504 1.00 51.43 C ATOM 210 O CYS A 16 6.012 7.461 -7.657 1.00 63.13 O ATOM 211 CB CYS A 16 5.079 4.171 -7.906 1.00 43.21 C ATOM 212 SG CYS A 16 4.103 2.790 -7.229 1.00 63.24 S ATOM 0 H CYS A 16 3.314 5.498 -6.813 1.00 42.54 H new ATOM 0 HA CYS A 16 5.882 4.822 -6.021 1.00 34.12 H new ATOM 0 HB2 CYS A 16 4.535 4.611 -8.742 1.00 43.21 H new ATOM 0 HB3 CYS A 16 6.014 3.779 -8.306 1.00 43.21 H new ATOM 217 N LYS A 17 7.549 5.830 -7.856 1.00 52.10 N ATOM 218 CA LYS A 17 8.554 6.699 -8.456 1.00 62.14 C ATOM 219 C LYS A 17 8.056 7.276 -9.778 1.00 32.43 C ATOM 220 O LYS A 17 7.171 6.709 -10.419 1.00 74.14 O ATOM 221 CB LYS A 17 9.856 5.926 -8.684 1.00 15.35 C ATOM 222 CG LYS A 17 11.089 6.812 -8.728 1.00 32.15 C ATOM 223 CD LYS A 17 11.984 6.581 -7.522 1.00 3.11 C ATOM 224 CE LYS A 17 11.489 7.347 -6.305 1.00 33.23 C ATOM 225 NZ LYS A 17 10.648 6.495 -5.418 1.00 41.32 N ATOM 0 H LYS A 17 7.847 4.862 -7.736 1.00 52.10 H new ATOM 0 HA LYS A 17 8.743 7.523 -7.768 1.00 62.14 H new ATOM 0 HB2 LYS A 17 9.976 5.190 -7.889 1.00 15.35 H new ATOM 0 HB3 LYS A 17 9.782 5.374 -9.621 1.00 15.35 H new ATOM 0 HG2 LYS A 17 11.649 6.613 -9.642 1.00 32.15 H new ATOM 0 HG3 LYS A 17 10.785 7.858 -8.762 1.00 32.15 H new ATOM 0 HD2 LYS A 17 12.020 5.516 -7.293 1.00 3.11 H new ATOM 0 HD3 LYS A 17 13.002 6.890 -7.759 1.00 3.11 H new ATOM 0 HE2 LYS A 17 12.342 7.726 -5.742 1.00 33.23 H new ATOM 0 HE3 LYS A 17 10.912 8.213 -6.631 1.00 33.23 H new ATOM 0 HZ1 LYS A 17 10.330 7.053 -4.600 1.00 41.32 H new ATOM 0 HZ2 LYS A 17 9.820 6.154 -5.947 1.00 41.32 H new ATOM 0 HZ3 LYS A 17 11.206 5.682 -5.087 1.00 41.32 H new ATOM 239 N HIS A 18 8.631 8.405 -10.180 1.00 34.24 N ATOM 240 CA HIS A 18 8.246 9.057 -11.426 1.00 73.13 C ATOM 241 C HIS A 18 6.782 9.485 -11.386 1.00 72.22 C ATOM 242 O HIS A 18 6.156 9.692 -12.427 1.00 31.03 O ATOM 243 CB HIS A 18 8.483 8.120 -12.611 1.00 30.10 C ATOM 244 CG HIS A 18 9.780 8.366 -13.319 1.00 32.22 C ATOM 245 ND1 HIS A 18 9.859 8.663 -14.663 1.00 10.21 N ATOM 246 CD2 HIS A 18 11.054 8.359 -12.861 1.00 35.22 C ATOM 247 CE1 HIS A 18 11.125 8.827 -15.002 1.00 24.25 C ATOM 248 NE2 HIS A 18 11.871 8.648 -13.926 1.00 33.11 N ATOM 0 H HIS A 18 9.365 8.887 -9.661 1.00 34.24 H new ATOM 0 HA HIS A 18 8.863 9.947 -11.547 1.00 73.13 H new ATOM 0 HB2 HIS A 18 8.461 7.089 -12.258 1.00 30.10 H new ATOM 0 HB3 HIS A 18 7.664 8.232 -13.321 1.00 30.10 H new ATOM 0 HD2 HIS A 18 11.369 8.163 -11.847 1.00 35.22 H new ATOM 0 HE1 HIS A 18 11.489 9.067 -15.990 1.00 24.25 H new ATOM 0 HE2 HIS A 18 12.888 8.714 -13.892 1.00 33.11 H new ATOM 256 N LEU A 19 6.241 9.615 -10.180 1.00 23.54 N ATOM 257 CA LEU A 19 4.850 10.017 -10.004 1.00 2.14 C ATOM 258 C LEU A 19 4.700 10.946 -8.803 1.00 50.23 C ATOM 259 O LEU A 19 5.567 10.996 -7.931 1.00 20.33 O ATOM 260 CB LEU A 19 3.961 8.785 -9.824 1.00 41.41 C ATOM 261 CG LEU A 19 3.965 7.781 -10.977 1.00 55.33 C ATOM 262 CD1 LEU A 19 3.744 6.370 -10.457 1.00 35.35 C ATOM 263 CD2 LEU A 19 2.902 8.145 -12.004 1.00 44.25 C ATOM 0 H LEU A 19 6.745 9.448 -9.309 1.00 23.54 H new ATOM 0 HA LEU A 19 4.537 10.555 -10.899 1.00 2.14 H new ATOM 0 HB2 LEU A 19 4.271 8.267 -8.916 1.00 41.41 H new ATOM 0 HB3 LEU A 19 2.936 9.121 -9.665 1.00 41.41 H new ATOM 0 HG LEU A 19 4.940 7.818 -11.463 1.00 55.33 H new ATOM 0 HD11 LEU A 19 3.750 5.669 -11.292 1.00 35.35 H new ATOM 0 HD12 LEU A 19 4.541 6.110 -9.760 1.00 35.35 H new ATOM 0 HD13 LEU A 19 2.783 6.317 -9.946 1.00 35.35 H new ATOM 0 HD21 LEU A 19 2.919 7.420 -12.818 1.00 44.25 H new ATOM 0 HD22 LEU A 19 1.920 8.136 -11.530 1.00 44.25 H new ATOM 0 HD23 LEU A 19 3.105 9.140 -12.400 1.00 44.25 H new ATOM 275 N VAL A 20 3.592 11.680 -8.765 1.00 4.34 N ATOM 276 CA VAL A 20 3.326 12.605 -7.670 1.00 3.54 C ATOM 277 C VAL A 20 1.842 12.632 -7.321 1.00 24.23 C ATOM 278 O VAL A 20 0.985 12.559 -8.201 1.00 71.24 O ATOM 279 CB VAL A 20 3.786 14.034 -8.017 1.00 61.24 C ATOM 280 CG1 VAL A 20 5.304 14.129 -7.983 1.00 52.45 C ATOM 281 CG2 VAL A 20 3.248 14.450 -9.378 1.00 33.11 C ATOM 0 H VAL A 20 2.865 11.652 -9.480 1.00 4.34 H new ATOM 0 HA VAL A 20 3.892 12.248 -6.810 1.00 3.54 H new ATOM 0 HB VAL A 20 3.386 14.718 -7.269 1.00 61.24 H new ATOM 0 HG11 VAL A 20 5.611 15.145 -8.231 1.00 52.45 H new ATOM 0 HG12 VAL A 20 5.662 13.875 -6.985 1.00 52.45 H new ATOM 0 HG13 VAL A 20 5.728 13.435 -8.709 1.00 52.45 H new ATOM 0 HG21 VAL A 20 3.582 15.462 -9.608 1.00 33.11 H new ATOM 0 HG22 VAL A 20 3.617 13.764 -10.140 1.00 33.11 H new ATOM 0 HG23 VAL A 20 2.158 14.423 -9.362 1.00 33.11 H new ATOM 291 N CYS A 21 1.546 12.737 -6.030 1.00 14.22 N ATOM 292 CA CYS A 21 0.165 12.774 -5.563 1.00 22.55 C ATOM 293 C CYS A 21 -0.516 14.074 -5.980 1.00 33.42 C ATOM 294 O CYS A 21 -0.389 15.097 -5.307 1.00 74.32 O ATOM 295 CB CYS A 21 0.116 12.625 -4.041 1.00 32.44 C ATOM 296 SG CYS A 21 -1.540 12.872 -3.323 1.00 31.33 S ATOM 0 H CYS A 21 2.244 12.798 -5.289 1.00 14.22 H new ATOM 0 HA CYS A 21 -0.370 11.942 -6.021 1.00 22.55 H new ATOM 0 HB2 CYS A 21 0.472 11.631 -3.772 1.00 32.44 H new ATOM 0 HB3 CYS A 21 0.805 13.342 -3.594 1.00 32.44 H new ATOM 301 N SER A 22 -1.240 14.025 -7.094 1.00 23.11 N ATOM 302 CA SER A 22 -1.939 15.199 -7.603 1.00 64.13 C ATOM 303 C SER A 22 -3.184 15.493 -6.772 1.00 71.35 C ATOM 304 O SER A 22 -4.223 14.856 -6.945 1.00 74.14 O ATOM 305 CB SER A 22 -2.326 14.992 -9.069 1.00 34.23 C ATOM 306 OG SER A 22 -2.546 16.232 -9.718 1.00 63.14 O ATOM 0 H SER A 22 -1.358 13.185 -7.661 1.00 23.11 H new ATOM 0 HA SER A 22 -1.266 16.053 -7.530 1.00 64.13 H new ATOM 0 HB2 SER A 22 -1.536 14.444 -9.583 1.00 34.23 H new ATOM 0 HB3 SER A 22 -3.227 14.382 -9.128 1.00 34.23 H new ATOM 0 HG SER A 22 -2.474 16.111 -10.688 1.00 63.14 H new ATOM 312 N ARG A 23 -3.071 16.462 -5.870 1.00 65.30 N ATOM 313 CA ARG A 23 -4.186 16.840 -5.011 1.00 0.11 C ATOM 314 C ARG A 23 -5.279 17.539 -5.815 1.00 23.14 C ATOM 315 O ARG A 23 -6.412 17.673 -5.354 1.00 14.11 O ATOM 316 CB ARG A 23 -3.702 17.755 -3.884 1.00 53.24 C ATOM 317 CG ARG A 23 -2.663 17.112 -2.981 1.00 44.03 C ATOM 318 CD ARG A 23 -1.983 18.142 -2.092 1.00 74.12 C ATOM 319 NE ARG A 23 -1.442 17.543 -0.876 1.00 24.54 N ATOM 320 CZ ARG A 23 -2.193 17.147 0.146 1.00 24.21 C ATOM 321 NH1 ARG A 23 -3.510 17.286 0.098 1.00 73.03 N ATOM 322 NH2 ARG A 23 -1.626 16.610 1.219 1.00 3.21 N ATOM 0 H ARG A 23 -2.218 17.000 -5.715 1.00 65.30 H new ATOM 0 HA ARG A 23 -4.603 15.931 -4.578 1.00 0.11 H new ATOM 0 HB2 ARG A 23 -3.282 18.662 -4.319 1.00 53.24 H new ATOM 0 HB3 ARG A 23 -4.558 18.058 -3.281 1.00 53.24 H new ATOM 0 HG2 ARG A 23 -3.139 16.352 -2.361 1.00 44.03 H new ATOM 0 HG3 ARG A 23 -1.915 16.604 -3.590 1.00 44.03 H new ATOM 0 HD2 ARG A 23 -1.179 18.625 -2.647 1.00 74.12 H new ATOM 0 HD3 ARG A 23 -2.699 18.920 -1.826 1.00 74.12 H new ATOM 0 HE ARG A 23 -0.432 17.422 -0.807 1.00 24.54 H new ATOM 0 HH11 ARG A 23 -3.950 17.698 -0.725 1.00 73.03 H new ATOM 0 HH12 ARG A 23 -4.084 16.981 0.884 1.00 73.03 H new ATOM 0 HH21 ARG A 23 -0.613 16.501 1.260 1.00 3.21 H new ATOM 0 HH22 ARG A 23 -2.204 16.306 2.003 1.00 3.21 H new ATOM 336 N ARG A 24 -4.929 17.982 -7.018 1.00 11.43 N ATOM 337 CA ARG A 24 -5.879 18.669 -7.885 1.00 33.14 C ATOM 338 C ARG A 24 -6.627 17.674 -8.767 1.00 61.14 C ATOM 339 O ARG A 24 -7.840 17.779 -8.949 1.00 74.31 O ATOM 340 CB ARG A 24 -5.156 19.697 -8.756 1.00 51.33 C ATOM 341 CG ARG A 24 -4.760 20.959 -8.008 1.00 2.35 C ATOM 342 CD ARG A 24 -5.092 22.209 -8.807 1.00 54.14 C ATOM 343 NE ARG A 24 -3.964 23.134 -8.872 1.00 21.01 N ATOM 344 CZ ARG A 24 -3.533 23.841 -7.833 1.00 53.54 C ATOM 345 NH1 ARG A 24 -4.133 23.730 -6.656 1.00 54.04 N ATOM 346 NH2 ARG A 24 -2.500 24.662 -7.971 1.00 2.31 N ATOM 0 H ARG A 24 -3.995 17.878 -7.414 1.00 11.43 H new ATOM 0 HA ARG A 24 -6.603 19.184 -7.253 1.00 33.14 H new ATOM 0 HB2 ARG A 24 -4.261 19.239 -9.177 1.00 51.33 H new ATOM 0 HB3 ARG A 24 -5.799 19.968 -9.593 1.00 51.33 H new ATOM 0 HG2 ARG A 24 -5.276 20.992 -7.049 1.00 2.35 H new ATOM 0 HG3 ARG A 24 -3.691 20.936 -7.794 1.00 2.35 H new ATOM 0 HD2 ARG A 24 -5.387 21.925 -9.817 1.00 54.14 H new ATOM 0 HD3 ARG A 24 -5.947 22.712 -8.355 1.00 54.14 H new ATOM 0 HE ARG A 24 -3.481 23.243 -9.764 1.00 21.01 H new ATOM 0 HH11 ARG A 24 -4.928 23.100 -6.546 1.00 54.04 H new ATOM 0 HH12 ARG A 24 -3.800 24.274 -5.860 1.00 54.04 H new ATOM 0 HH21 ARG A 24 -2.036 24.751 -8.875 1.00 2.31 H new ATOM 0 HH22 ARG A 24 -2.170 25.205 -7.173 1.00 2.31 H new ATOM 360 N HIS A 25 -5.894 16.709 -9.314 1.00 73.04 N ATOM 361 CA HIS A 25 -6.488 15.695 -10.178 1.00 70.24 C ATOM 362 C HIS A 25 -7.160 14.602 -9.352 1.00 4.32 C ATOM 363 O HIS A 25 -8.121 13.977 -9.796 1.00 34.22 O ATOM 364 CB HIS A 25 -5.422 15.081 -11.087 1.00 32.14 C ATOM 365 CG HIS A 25 -5.157 15.881 -12.325 1.00 0.14 C ATOM 366 ND1 HIS A 25 -5.815 15.664 -13.517 1.00 32.34 N ATOM 367 CD2 HIS A 25 -4.300 16.904 -12.551 1.00 11.22 C ATOM 368 CE1 HIS A 25 -5.373 16.517 -14.423 1.00 14.20 C ATOM 369 NE2 HIS A 25 -4.454 17.282 -13.862 1.00 63.42 N ATOM 0 H HIS A 25 -4.889 16.608 -9.174 1.00 73.04 H new ATOM 0 HA HIS A 25 -7.246 16.178 -10.794 1.00 70.24 H new ATOM 0 HB2 HIS A 25 -4.493 14.978 -10.526 1.00 32.14 H new ATOM 0 HB3 HIS A 25 -5.735 14.077 -11.373 1.00 32.14 H new ATOM 0 HD1 HIS A 25 -6.531 14.955 -13.674 1.00 32.34 H new ATOM 0 HD2 HIS A 25 -3.621 17.341 -11.834 1.00 11.22 H new ATOM 0 HE1 HIS A 25 -5.706 16.579 -15.448 1.00 14.20 H new ATOM 377 N GLY A 26 -6.645 14.378 -8.147 1.00 23.35 N ATOM 378 CA GLY A 26 -7.207 13.360 -7.278 1.00 25.02 C ATOM 379 C GLY A 26 -6.566 12.002 -7.486 1.00 75.14 C ATOM 380 O GLY A 26 -7.107 10.982 -7.059 1.00 24.32 O ATOM 0 H GLY A 26 -5.849 14.883 -7.757 1.00 23.35 H new ATOM 0 HA2 GLY A 26 -7.080 13.663 -6.239 1.00 25.02 H new ATOM 0 HA3 GLY A 26 -8.279 13.284 -7.459 1.00 25.02 H new ATOM 384 N TRP A 27 -5.414 11.988 -8.146 1.00 51.13 N ATOM 385 CA TRP A 27 -4.701 10.744 -8.412 1.00 42.04 C ATOM 386 C TRP A 27 -3.233 11.014 -8.724 1.00 50.14 C ATOM 387 O TRP A 27 -2.851 12.143 -9.034 1.00 14.31 O ATOM 388 CB TRP A 27 -5.353 9.997 -9.577 1.00 34.03 C ATOM 389 CG TRP A 27 -5.370 10.784 -10.852 1.00 70.54 C ATOM 390 CD1 TRP A 27 -4.287 11.238 -11.549 1.00 60.34 C ATOM 391 CD2 TRP A 27 -6.526 11.210 -11.581 1.00 73.34 C ATOM 392 NE1 TRP A 27 -4.700 11.921 -12.668 1.00 33.42 N ATOM 393 CE2 TRP A 27 -6.069 11.917 -12.711 1.00 34.13 C ATOM 394 CE3 TRP A 27 -7.903 11.061 -11.391 1.00 63.03 C ATOM 395 CZ2 TRP A 27 -6.941 12.474 -13.643 1.00 31.42 C ATOM 396 CZ3 TRP A 27 -8.767 11.614 -12.317 1.00 45.41 C ATOM 397 CH2 TRP A 27 -8.284 12.313 -13.432 1.00 24.13 C ATOM 0 H TRP A 27 -4.954 12.824 -8.507 1.00 51.13 H new ATOM 0 HA TRP A 27 -4.755 10.125 -7.517 1.00 42.04 H new ATOM 0 HB2 TRP A 27 -4.819 9.061 -9.743 1.00 34.03 H new ATOM 0 HB3 TRP A 27 -6.376 9.737 -9.305 1.00 34.03 H new ATOM 0 HD1 TRP A 27 -3.257 11.083 -11.263 1.00 60.34 H new ATOM 0 HE1 TRP A 27 -4.087 12.360 -13.355 1.00 33.42 H new ATOM 0 HE3 TRP A 27 -8.285 10.523 -10.536 1.00 63.03 H new ATOM 0 HZ2 TRP A 27 -6.571 13.014 -14.502 1.00 31.42 H new ATOM 0 HZ3 TRP A 27 -9.833 11.506 -12.179 1.00 45.41 H new ATOM 0 HH2 TRP A 27 -8.985 12.733 -14.138 1.00 24.13 H new ATOM 408 N CYS A 28 -2.413 9.972 -8.641 1.00 73.44 N ATOM 409 CA CYS A 28 -0.987 10.096 -8.915 1.00 2.23 C ATOM 410 C CYS A 28 -0.742 10.436 -10.382 1.00 64.42 C ATOM 411 O CYS A 28 -1.221 9.743 -11.280 1.00 33.45 O ATOM 412 CB CYS A 28 -0.261 8.799 -8.552 1.00 35.20 C ATOM 413 SG CYS A 28 -0.476 8.287 -6.817 1.00 1.32 S ATOM 0 H CYS A 28 -2.712 9.031 -8.386 1.00 73.44 H new ATOM 0 HA CYS A 28 -0.595 10.907 -8.302 1.00 2.23 H new ATOM 0 HB2 CYS A 28 -0.619 8.001 -9.202 1.00 35.20 H new ATOM 0 HB3 CYS A 28 0.803 8.922 -8.754 1.00 35.20 H new ATOM 418 N VAL A 29 0.009 11.507 -10.619 1.00 11.04 N ATOM 419 CA VAL A 29 0.319 11.938 -11.976 1.00 44.33 C ATOM 420 C VAL A 29 1.812 11.821 -12.262 1.00 43.03 C ATOM 421 O VAL A 29 2.625 11.729 -11.343 1.00 3.35 O ATOM 422 CB VAL A 29 -0.126 13.393 -12.219 1.00 22.32 C ATOM 423 CG1 VAL A 29 -1.643 13.498 -12.193 1.00 50.30 C ATOM 424 CG2 VAL A 29 0.499 14.320 -11.187 1.00 70.22 C ATOM 0 H VAL A 29 0.414 12.092 -9.888 1.00 11.04 H new ATOM 0 HA VAL A 29 -0.230 11.280 -12.650 1.00 44.33 H new ATOM 0 HB VAL A 29 0.219 13.701 -13.206 1.00 22.32 H new ATOM 0 HG11 VAL A 29 -1.939 14.533 -12.366 1.00 50.30 H new ATOM 0 HG12 VAL A 29 -2.065 12.864 -12.973 1.00 50.30 H new ATOM 0 HG13 VAL A 29 -2.014 13.173 -11.221 1.00 50.30 H new ATOM 0 HG21 VAL A 29 0.174 15.344 -11.373 1.00 70.22 H new ATOM 0 HG22 VAL A 29 0.186 14.016 -10.188 1.00 70.22 H new ATOM 0 HG23 VAL A 29 1.585 14.265 -11.259 1.00 70.22 H new ATOM 434 N TRP A 30 2.166 11.825 -13.542 1.00 54.14 N ATOM 435 CA TRP A 30 3.562 11.720 -13.950 1.00 21.50 C ATOM 436 C TRP A 30 4.390 12.855 -13.357 1.00 35.40 C ATOM 437 O TRP A 30 4.044 14.027 -13.500 1.00 52.51 O ATOM 438 CB TRP A 30 3.672 11.735 -15.476 1.00 20.25 C ATOM 439 CG TRP A 30 3.085 10.518 -16.125 1.00 45.35 C ATOM 440 CD1 TRP A 30 2.164 10.491 -17.134 1.00 5.25 C ATOM 441 CD2 TRP A 30 3.379 9.153 -15.811 1.00 31.24 C ATOM 442 NE1 TRP A 30 1.868 9.191 -17.464 1.00 74.12 N ATOM 443 CE2 TRP A 30 2.600 8.351 -16.668 1.00 21.01 C ATOM 444 CE3 TRP A 30 4.225 8.529 -14.890 1.00 1.33 C ATOM 445 CZ2 TRP A 30 2.643 6.960 -16.628 1.00 61.15 C ATOM 446 CZ3 TRP A 30 4.266 7.149 -14.852 1.00 24.43 C ATOM 447 CH2 TRP A 30 3.480 6.376 -15.717 1.00 3.11 C ATOM 0 H TRP A 30 1.505 11.900 -14.315 1.00 54.14 H new ATOM 0 HA TRP A 30 3.954 10.775 -13.574 1.00 21.50 H new ATOM 0 HB2 TRP A 30 3.169 12.622 -15.861 1.00 20.25 H new ATOM 0 HB3 TRP A 30 4.722 11.817 -15.757 1.00 20.25 H new ATOM 0 HD1 TRP A 30 1.733 11.363 -17.603 1.00 5.25 H new ATOM 0 HE1 TRP A 30 1.209 8.898 -18.186 1.00 74.12 H new ATOM 0 HE3 TRP A 30 4.836 9.116 -14.220 1.00 1.33 H new ATOM 0 HZ2 TRP A 30 2.037 6.363 -17.293 1.00 61.15 H new ATOM 0 HZ3 TRP A 30 4.915 6.657 -14.143 1.00 24.43 H new ATOM 0 HH2 TRP A 30 3.536 5.299 -15.663 1.00 3.11 H new ATOM 458 N ASP A 31 5.483 12.499 -12.692 1.00 32.24 N ATOM 459 CA ASP A 31 6.360 13.489 -12.078 1.00 24.42 C ATOM 460 C ASP A 31 7.325 14.072 -13.106 1.00 72.30 C ATOM 461 O ASP A 31 8.071 13.341 -13.757 1.00 11.15 O ATOM 462 CB ASP A 31 7.144 12.861 -10.924 1.00 11.22 C ATOM 463 CG ASP A 31 7.967 13.880 -10.161 1.00 43.43 C ATOM 464 OD1 ASP A 31 7.458 14.995 -9.921 1.00 50.55 O ATOM 465 OD2 ASP A 31 9.121 13.563 -9.804 1.00 34.15 O ATOM 0 H ASP A 31 5.783 11.533 -12.564 1.00 32.24 H new ATOM 0 HA ASP A 31 5.740 14.296 -11.689 1.00 24.42 H new ATOM 0 HB2 ASP A 31 6.450 12.373 -10.240 1.00 11.22 H new ATOM 0 HB3 ASP A 31 7.803 12.086 -11.316 1.00 11.22 H new ATOM 470 N GLY A 32 7.303 15.394 -13.248 1.00 32.41 N ATOM 471 CA GLY A 32 8.179 16.052 -14.199 1.00 55.24 C ATOM 472 C GLY A 32 7.414 16.728 -15.320 1.00 75.43 C ATOM 473 O GLY A 32 7.930 17.632 -15.979 1.00 34.55 O ATOM 0 H GLY A 32 6.694 16.020 -12.721 1.00 32.41 H new ATOM 0 HA2 GLY A 32 8.785 16.793 -13.678 1.00 55.24 H new ATOM 0 HA3 GLY A 32 8.866 15.320 -14.622 1.00 55.24 H new ATOM 477 N THR A 33 6.178 16.288 -15.541 1.00 24.23 N ATOM 478 CA THR A 33 5.342 16.853 -16.591 1.00 52.45 C ATOM 479 C THR A 33 4.054 17.433 -16.017 1.00 22.11 C ATOM 480 O THR A 33 3.522 18.418 -16.530 1.00 33.53 O ATOM 481 CB THR A 33 4.986 15.798 -17.656 1.00 4.22 C ATOM 482 OG1 THR A 33 4.280 16.413 -18.739 1.00 15.24 O ATOM 483 CG2 THR A 33 4.137 14.688 -17.055 1.00 3.12 C ATOM 0 H THR A 33 5.735 15.541 -15.005 1.00 24.23 H new ATOM 0 HA THR A 33 5.920 17.650 -17.059 1.00 52.45 H new ATOM 0 HB THR A 33 5.913 15.363 -18.029 1.00 4.22 H new ATOM 0 HG1 THR A 33 4.059 15.736 -19.412 1.00 15.24 H new ATOM 0 HG21 THR A 33 3.898 13.955 -17.825 1.00 3.12 H new ATOM 0 HG22 THR A 33 4.690 14.202 -16.251 1.00 3.12 H new ATOM 0 HG23 THR A 33 3.214 15.110 -16.657 1.00 3.12 H new