USER MOD reduce.3.24.130724 H: found=0, std=0, add=240, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 240 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 Single : A 3 THR OG1 : rot 118:sc= 0.111 USER MOD Single : A 16 HIS : no HD1:sc= -0.512 K(o=-0.51,f=-1) USER MOD Single : A 17 SER OG : rot 180:sc= -0.151 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 GLN : amide:sc= -0.912 K(o=-0.91,f=-3.3!) USER MOD Single : A 24 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00376) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot -38:sc= 0.197 USER MOD Single : A 28 TYR OH : rot 26:sc= -0.443 USER MOD ----------------------------------------------------------------- ATOM 12 N CYS A 2 -0.360 -0.450 -2.610 1.00 30.44 N ATOM 13 CA CYS A 2 -1.433 -0.449 -3.596 1.00 55.20 C ATOM 14 C CYS A 2 -2.147 0.900 -3.622 1.00 4.02 C ATOM 15 O CYS A 2 -2.033 1.658 -4.586 1.00 62.41 O ATOM 16 CB CYS A 2 -2.437 -1.563 -3.291 1.00 3.24 C ATOM 17 SG CYS A 2 -1.675 -3.195 -3.018 1.00 72.13 S ATOM 0 HA CYS A 2 -0.991 -0.626 -4.576 1.00 55.20 H new ATOM 0 HB2 CYS A 2 -3.010 -1.289 -2.405 1.00 3.24 H new ATOM 0 HB3 CYS A 2 -3.144 -1.637 -4.118 1.00 3.24 H new ATOM 22 N THR A 3 -2.883 1.194 -2.555 1.00 1.54 N ATOM 23 CA THR A 3 -3.615 2.450 -2.454 1.00 53.53 C ATOM 24 C THR A 3 -2.683 3.604 -2.100 1.00 74.33 C ATOM 25 O THR A 3 -2.749 4.153 -1.000 1.00 51.43 O ATOM 26 CB THR A 3 -4.733 2.366 -1.398 1.00 53.01 C ATOM 27 OG1 THR A 3 -5.530 1.197 -1.620 1.00 41.03 O ATOM 28 CG2 THR A 3 -5.616 3.604 -1.445 1.00 33.15 C ATOM 0 H THR A 3 -2.988 0.579 -1.748 1.00 1.54 H new ATOM 0 HA THR A 3 -4.061 2.634 -3.431 1.00 53.53 H new ATOM 0 HB THR A 3 -4.269 2.307 -0.414 1.00 53.01 H new ATOM 0 HG1 THR A 3 -5.466 0.605 -0.842 1.00 41.03 H new ATOM 0 HG21 THR A 3 -6.398 3.522 -0.690 1.00 33.15 H new ATOM 0 HG22 THR A 3 -5.012 4.489 -1.247 1.00 33.15 H new ATOM 0 HG23 THR A 3 -6.071 3.689 -2.432 1.00 33.15 H new ATOM 36 N CYS A 4 -1.816 3.967 -3.039 1.00 22.30 N ATOM 37 CA CYS A 4 -0.870 5.055 -2.827 1.00 3.43 C ATOM 38 C CYS A 4 -1.598 6.389 -2.686 1.00 42.11 C ATOM 39 O CYS A 4 -1.980 7.007 -3.680 1.00 12.01 O ATOM 40 CB CYS A 4 0.127 5.126 -3.985 1.00 63.31 C ATOM 41 SG CYS A 4 0.834 3.514 -4.456 1.00 43.35 S ATOM 0 H CYS A 4 -1.749 3.523 -3.955 1.00 22.30 H new ATOM 0 HA CYS A 4 -0.328 4.857 -1.902 1.00 3.43 H new ATOM 0 HB2 CYS A 4 -0.370 5.560 -4.852 1.00 63.31 H new ATOM 0 HB3 CYS A 4 0.938 5.801 -3.711 1.00 63.31 H new ATOM 46 N ARG A 5 -1.785 6.826 -1.445 1.00 54.53 N ATOM 47 CA ARG A 5 -2.468 8.086 -1.174 1.00 71.11 C ATOM 48 C ARG A 5 -1.653 8.951 -0.218 1.00 3.31 C ATOM 49 O ARG A 5 -0.576 8.556 0.228 1.00 25.40 O ATOM 50 CB ARG A 5 -3.855 7.822 -0.584 1.00 44.20 C ATOM 51 CG ARG A 5 -4.853 7.279 -1.593 1.00 62.13 C ATOM 52 CD ARG A 5 -6.089 6.719 -0.908 1.00 15.21 C ATOM 53 NE ARG A 5 -6.996 7.776 -0.466 1.00 24.23 N ATOM 54 CZ ARG A 5 -7.838 8.408 -1.275 1.00 44.32 C ATOM 55 NH1 ARG A 5 -7.889 8.092 -2.562 1.00 11.22 N ATOM 56 NH2 ARG A 5 -8.631 9.359 -0.798 1.00 61.00 N ATOM 0 H ARG A 5 -1.474 6.327 -0.612 1.00 54.53 H new ATOM 0 HA ARG A 5 -2.578 8.621 -2.117 1.00 71.11 H new ATOM 0 HB2 ARG A 5 -3.761 7.114 0.239 1.00 44.20 H new ATOM 0 HB3 ARG A 5 -4.244 8.749 -0.164 1.00 44.20 H new ATOM 0 HG2 ARG A 5 -5.145 8.073 -2.281 1.00 62.13 H new ATOM 0 HG3 ARG A 5 -4.381 6.498 -2.189 1.00 62.13 H new ATOM 0 HD2 ARG A 5 -6.614 6.054 -1.594 1.00 15.21 H new ATOM 0 HD3 ARG A 5 -5.787 6.118 -0.050 1.00 15.21 H new ATOM 0 HE ARG A 5 -6.981 8.043 0.518 1.00 24.23 H new ATOM 0 HH11 ARG A 5 -7.281 7.362 -2.932 1.00 11.22 H new ATOM 0 HH12 ARG A 5 -8.537 8.579 -3.181 1.00 11.22 H new ATOM 0 HH21 ARG A 5 -8.594 9.605 0.191 1.00 61.00 H new ATOM 0 HH22 ARG A 5 -9.277 9.844 -1.421 1.00 61.00 H new ATOM 70 N ARG A 6 -2.174 10.134 0.092 1.00 22.01 N ATOM 71 CA ARG A 6 -1.494 11.056 0.994 1.00 64.13 C ATOM 72 C ARG A 6 -2.388 11.420 2.175 1.00 11.30 C ATOM 73 O ARG A 6 -3.357 12.164 2.026 1.00 0.24 O ATOM 74 CB ARG A 6 -1.079 12.323 0.244 1.00 54.41 C ATOM 75 CG ARG A 6 -1.303 12.244 -1.257 1.00 61.44 C ATOM 76 CD ARG A 6 -0.609 13.384 -1.985 1.00 54.43 C ATOM 77 NE ARG A 6 -1.130 13.567 -3.338 1.00 3.34 N ATOM 78 CZ ARG A 6 -2.323 14.087 -3.602 1.00 11.32 C ATOM 79 NH1 ARG A 6 -3.115 14.474 -2.611 1.00 53.25 N ATOM 80 NH2 ARG A 6 -2.726 14.222 -4.859 1.00 31.31 N ATOM 0 H ARG A 6 -3.065 10.476 -0.268 1.00 22.01 H new ATOM 0 HA ARG A 6 -0.602 10.560 1.376 1.00 64.13 H new ATOM 0 HB2 ARG A 6 -1.638 13.170 0.642 1.00 54.41 H new ATOM 0 HB3 ARG A 6 -0.024 12.519 0.435 1.00 54.41 H new ATOM 0 HG2 ARG A 6 -0.930 11.291 -1.632 1.00 61.44 H new ATOM 0 HG3 ARG A 6 -2.372 12.273 -1.468 1.00 61.44 H new ATOM 0 HD2 ARG A 6 -0.737 14.307 -1.419 1.00 54.43 H new ATOM 0 HD3 ARG A 6 0.462 13.185 -2.033 1.00 54.43 H new ATOM 0 HE ARG A 6 -0.545 13.280 -4.123 1.00 3.34 H new ATOM 0 HH11 ARG A 6 -2.808 14.372 -1.644 1.00 53.25 H new ATOM 0 HH12 ARG A 6 -4.031 14.873 -2.816 1.00 53.25 H new ATOM 0 HH21 ARG A 6 -2.119 13.926 -5.624 1.00 31.31 H new ATOM 0 HH22 ARG A 6 -3.643 14.622 -5.061 1.00 31.31 H new ATOM 94 N ALA A 7 -2.056 10.890 3.348 1.00 41.34 N ATOM 95 CA ALA A 7 -2.828 11.161 4.554 1.00 24.33 C ATOM 96 C ALA A 7 -2.220 10.458 5.764 1.00 60.05 C ATOM 97 O ALA A 7 -1.356 9.593 5.621 1.00 73.51 O ATOM 98 CB ALA A 7 -4.274 10.730 4.363 1.00 53.20 C ATOM 0 H ALA A 7 -1.258 10.271 3.488 1.00 41.34 H new ATOM 0 HA ALA A 7 -2.802 12.235 4.739 1.00 24.33 H new ATOM 0 HB1 ALA A 7 -4.839 10.938 5.272 1.00 53.20 H new ATOM 0 HB2 ALA A 7 -4.711 11.281 3.530 1.00 53.20 H new ATOM 0 HB3 ALA A 7 -4.310 9.662 4.150 1.00 53.20 H new ATOM 104 N TRP A 8 -2.676 10.836 6.952 1.00 1.11 N ATOM 105 CA TRP A 8 -2.176 10.242 8.187 1.00 62.23 C ATOM 106 C TRP A 8 -2.799 8.871 8.422 1.00 34.43 C ATOM 107 O TRP A 8 -2.461 8.182 9.386 1.00 54.51 O ATOM 108 CB TRP A 8 -2.469 11.160 9.374 1.00 12.12 C ATOM 109 CG TRP A 8 -3.917 11.528 9.497 1.00 42.41 C ATOM 110 CD1 TRP A 8 -4.877 10.856 10.197 1.00 31.14 C ATOM 111 CD2 TRP A 8 -4.568 12.655 8.900 1.00 2.43 C ATOM 112 NE1 TRP A 8 -6.086 11.497 10.072 1.00 0.12 N ATOM 113 CE2 TRP A 8 -5.923 12.604 9.282 1.00 2.12 C ATOM 114 CE3 TRP A 8 -4.138 13.704 8.083 1.00 61.24 C ATOM 115 CZ2 TRP A 8 -6.848 13.560 8.872 1.00 10.44 C ATOM 116 CZ3 TRP A 8 -5.058 14.652 7.676 1.00 25.05 C ATOM 117 CH2 TRP A 8 -6.400 14.576 8.072 1.00 24.21 C ATOM 0 H TRP A 8 -3.391 11.551 7.087 1.00 1.11 H new ATOM 0 HA TRP A 8 -1.097 10.118 8.091 1.00 62.23 H new ATOM 0 HB2 TRP A 8 -2.147 10.669 10.292 1.00 12.12 H new ATOM 0 HB3 TRP A 8 -1.877 12.070 9.275 1.00 12.12 H new ATOM 0 HD1 TRP A 8 -4.711 9.953 10.766 1.00 31.14 H new ATOM 0 HE1 TRP A 8 -6.963 11.197 10.498 1.00 0.12 H new ATOM 0 HE3 TRP A 8 -3.105 13.773 7.775 1.00 61.24 H new ATOM 0 HZ2 TRP A 8 -7.883 13.502 9.175 1.00 10.44 H new ATOM 0 HZ3 TRP A 8 -4.737 15.465 7.042 1.00 25.05 H new ATOM 0 HH2 TRP A 8 -7.094 15.334 7.740 1.00 24.21 H new ATOM 128 N ILE A 9 -3.710 8.480 7.537 1.00 31.54 N ATOM 129 CA ILE A 9 -4.379 7.189 7.650 1.00 51.43 C ATOM 130 C ILE A 9 -4.485 6.505 6.291 1.00 20.01 C ATOM 131 O ILE A 9 -3.994 7.018 5.285 1.00 21.02 O ATOM 132 CB ILE A 9 -5.790 7.337 8.249 1.00 52.21 C ATOM 133 CG1 ILE A 9 -6.629 8.297 7.403 1.00 73.13 C ATOM 134 CG2 ILE A 9 -5.706 7.826 9.687 1.00 33.43 C ATOM 135 CD1 ILE A 9 -7.376 7.615 6.277 1.00 1.35 C ATOM 0 H ILE A 9 -4.002 9.038 6.734 1.00 31.54 H new ATOM 0 HA ILE A 9 -3.773 6.576 8.317 1.00 51.43 H new ATOM 0 HB ILE A 9 -6.274 6.361 8.245 1.00 52.21 H new ATOM 0 HG12 ILE A 9 -7.346 8.805 8.048 1.00 73.13 H new ATOM 0 HG13 ILE A 9 -5.977 9.064 6.984 1.00 73.13 H new ATOM 0 HG21 ILE A 9 -6.711 7.926 10.097 1.00 33.43 H new ATOM 0 HG22 ILE A 9 -5.141 7.109 10.283 1.00 33.43 H new ATOM 0 HG23 ILE A 9 -5.206 8.794 9.713 1.00 33.43 H new ATOM 0 HD11 ILE A 9 -7.949 8.356 5.720 1.00 1.35 H new ATOM 0 HD12 ILE A 9 -6.664 7.130 5.609 1.00 1.35 H new ATOM 0 HD13 ILE A 9 -8.053 6.868 6.690 1.00 1.35 H new ATOM 147 N CYS A 10 -5.131 5.344 6.269 1.00 63.25 N ATOM 148 CA CYS A 10 -5.303 4.588 5.034 1.00 55.22 C ATOM 149 C CYS A 10 -6.775 4.260 4.798 1.00 10.12 C ATOM 150 O CYS A 10 -7.626 4.534 5.645 1.00 41.34 O ATOM 151 CB CYS A 10 -4.483 3.298 5.082 1.00 32.41 C ATOM 152 SG CYS A 10 -2.767 3.528 5.647 1.00 2.20 S ATOM 0 H CYS A 10 -5.544 4.906 7.092 1.00 63.25 H new ATOM 0 HA CYS A 10 -4.949 5.204 4.208 1.00 55.22 H new ATOM 0 HB2 CYS A 10 -4.980 2.589 5.744 1.00 32.41 H new ATOM 0 HB3 CYS A 10 -4.470 2.851 4.088 1.00 32.41 H new ATOM 157 N ARG A 11 -7.067 3.672 3.643 1.00 64.51 N ATOM 158 CA ARG A 11 -8.435 3.307 3.295 1.00 23.31 C ATOM 159 C ARG A 11 -9.089 2.512 4.422 1.00 43.51 C ATOM 160 O ARG A 11 -9.926 3.035 5.158 1.00 62.11 O ATOM 161 CB ARG A 11 -8.454 2.489 2.002 1.00 11.04 C ATOM 162 CG ARG A 11 -8.032 3.280 0.775 1.00 23.20 C ATOM 163 CD ARG A 11 -9.160 4.163 0.266 1.00 1.42 C ATOM 164 NE ARG A 11 -9.703 3.682 -1.001 1.00 34.21 N ATOM 165 CZ ARG A 11 -10.704 4.274 -1.644 1.00 23.21 C ATOM 166 NH1 ARG A 11 -11.266 5.364 -1.141 1.00 53.12 N ATOM 167 NH2 ARG A 11 -11.143 3.776 -2.793 1.00 21.54 N ATOM 0 H ARG A 11 -6.374 3.438 2.932 1.00 64.51 H new ATOM 0 HA ARG A 11 -9.002 4.225 3.144 1.00 23.31 H new ATOM 0 HB2 ARG A 11 -7.792 1.630 2.116 1.00 11.04 H new ATOM 0 HB3 ARG A 11 -9.459 2.098 1.844 1.00 11.04 H new ATOM 0 HG2 ARG A 11 -7.167 3.897 1.018 1.00 23.20 H new ATOM 0 HG3 ARG A 11 -7.722 2.593 -0.013 1.00 23.20 H new ATOM 0 HD2 ARG A 11 -9.955 4.200 1.010 1.00 1.42 H new ATOM 0 HD3 ARG A 11 -8.794 5.182 0.140 1.00 1.42 H new ATOM 0 HE ARG A 11 -9.291 2.846 -1.415 1.00 34.21 H new ATOM 0 HH11 ARG A 11 -10.930 5.750 -0.259 1.00 53.12 H new ATOM 0 HH12 ARG A 11 -12.034 5.817 -1.636 1.00 53.12 H new ATOM 0 HH21 ARG A 11 -10.712 2.938 -3.183 1.00 21.54 H new ATOM 0 HH22 ARG A 11 -11.911 4.231 -3.286 1.00 21.54 H new ATOM 181 N TRP A 12 -8.701 1.249 4.550 1.00 74.44 N ATOM 182 CA TRP A 12 -9.251 0.382 5.586 1.00 4.14 C ATOM 183 C TRP A 12 -8.436 -0.901 5.711 1.00 15.12 C ATOM 184 O TRP A 12 -8.246 -1.624 4.734 1.00 1.22 O ATOM 185 CB TRP A 12 -10.711 0.046 5.278 1.00 3.45 C ATOM 186 CG TRP A 12 -11.686 0.801 6.131 1.00 71.44 C ATOM 187 CD1 TRP A 12 -11.874 0.665 7.476 1.00 14.25 C ATOM 188 CD2 TRP A 12 -12.607 1.806 5.694 1.00 74.43 C ATOM 189 NE1 TRP A 12 -12.857 1.526 7.903 1.00 74.45 N ATOM 190 CE2 TRP A 12 -13.322 2.237 6.828 1.00 34.12 C ATOM 191 CE3 TRP A 12 -12.897 2.385 4.455 1.00 24.32 C ATOM 192 CZ2 TRP A 12 -14.307 3.218 6.758 1.00 14.42 C ATOM 193 CZ3 TRP A 12 -13.875 3.359 4.387 1.00 23.53 C ATOM 194 CH2 TRP A 12 -14.570 3.768 5.533 1.00 51.11 C ATOM 0 H TRP A 12 -8.008 0.802 3.950 1.00 74.44 H new ATOM 0 HA TRP A 12 -9.202 0.916 6.535 1.00 4.14 H new ATOM 0 HB2 TRP A 12 -10.913 0.263 4.229 1.00 3.45 H new ATOM 0 HB3 TRP A 12 -10.868 -1.023 5.419 1.00 3.45 H new ATOM 0 HD1 TRP A 12 -11.330 -0.019 8.111 1.00 14.25 H new ATOM 0 HE1 TRP A 12 -13.187 1.620 8.864 1.00 74.45 H new ATOM 0 HE3 TRP A 12 -12.366 2.077 3.567 1.00 24.32 H new ATOM 0 HZ2 TRP A 12 -14.845 3.534 7.640 1.00 14.42 H new ATOM 0 HZ3 TRP A 12 -14.108 3.812 3.435 1.00 23.53 H new ATOM 0 HH2 TRP A 12 -15.328 4.532 5.448 1.00 51.11 H new ATOM 205 N GLY A 13 -7.958 -1.178 6.920 1.00 20.24 N ATOM 206 CA GLY A 13 -7.170 -2.375 7.150 1.00 42.12 C ATOM 207 C GLY A 13 -6.020 -2.508 6.171 1.00 21.23 C ATOM 208 O GLY A 13 -5.654 -3.617 5.782 1.00 40.42 O ATOM 0 H GLY A 13 -8.102 -0.595 7.744 1.00 20.24 H new ATOM 0 HA2 GLY A 13 -6.778 -2.358 8.167 1.00 42.12 H new ATOM 0 HA3 GLY A 13 -7.814 -3.251 7.071 1.00 42.12 H new ATOM 212 N GLU A 14 -5.450 -1.375 5.772 1.00 31.40 N ATOM 213 CA GLU A 14 -4.337 -1.372 4.831 1.00 44.44 C ATOM 214 C GLU A 14 -3.022 -1.681 5.541 1.00 32.22 C ATOM 215 O GLU A 14 -2.997 -1.907 6.751 1.00 22.31 O ATOM 216 CB GLU A 14 -4.241 -0.017 4.125 1.00 21.21 C ATOM 217 CG GLU A 14 -5.492 0.353 3.347 1.00 52.51 C ATOM 218 CD GLU A 14 -5.179 1.036 2.029 1.00 31.43 C ATOM 219 OE1 GLU A 14 -4.544 0.394 1.166 1.00 12.00 O ATOM 220 OE2 GLU A 14 -5.568 2.210 1.861 1.00 13.13 O ATOM 0 H GLU A 14 -5.741 -0.449 6.086 1.00 31.40 H new ATOM 0 HA GLU A 14 -4.521 -2.149 4.089 1.00 44.44 H new ATOM 0 HB2 GLU A 14 -4.042 0.757 4.867 1.00 21.21 H new ATOM 0 HB3 GLU A 14 -3.390 -0.031 3.444 1.00 21.21 H new ATOM 0 HG2 GLU A 14 -6.076 -0.547 3.156 1.00 52.51 H new ATOM 0 HG3 GLU A 14 -6.112 1.012 3.955 1.00 52.51 H new ATOM 227 N ARG A 15 -1.933 -1.690 4.780 1.00 23.02 N ATOM 228 CA ARG A 15 -0.615 -1.974 5.336 1.00 41.42 C ATOM 229 C ARG A 15 0.460 -1.150 4.633 1.00 1.51 C ATOM 230 O ARG A 15 0.384 -0.909 3.428 1.00 40.12 O ATOM 231 CB ARG A 15 -0.294 -3.464 5.209 1.00 54.01 C ATOM 232 CG ARG A 15 0.092 -3.886 3.801 1.00 73.32 C ATOM 233 CD ARG A 15 0.026 -5.396 3.634 1.00 25.45 C ATOM 234 NE ARG A 15 0.993 -5.881 2.653 1.00 24.22 N ATOM 235 CZ ARG A 15 1.322 -7.161 2.515 1.00 13.03 C ATOM 236 NH1 ARG A 15 0.763 -8.079 3.291 1.00 21.53 N ATOM 237 NH2 ARG A 15 2.210 -7.524 1.599 1.00 23.22 N ATOM 0 H ARG A 15 -1.937 -1.504 3.777 1.00 23.02 H new ATOM 0 HA ARG A 15 -0.627 -1.701 6.391 1.00 41.42 H new ATOM 0 HB2 ARG A 15 0.521 -3.711 5.889 1.00 54.01 H new ATOM 0 HB3 ARG A 15 -1.161 -4.042 5.528 1.00 54.01 H new ATOM 0 HG2 ARG A 15 -0.574 -3.410 3.082 1.00 73.32 H new ATOM 0 HG3 ARG A 15 1.101 -3.538 3.579 1.00 73.32 H new ATOM 0 HD2 ARG A 15 0.213 -5.875 4.595 1.00 25.45 H new ATOM 0 HD3 ARG A 15 -0.979 -5.683 3.325 1.00 25.45 H new ATOM 0 HE ARG A 15 1.441 -5.200 2.040 1.00 24.22 H new ATOM 0 HH11 ARG A 15 0.079 -7.803 3.996 1.00 21.53 H new ATOM 0 HH12 ARG A 15 1.017 -9.061 3.183 1.00 21.53 H new ATOM 0 HH21 ARG A 15 2.641 -6.820 1.000 1.00 23.22 H new ATOM 0 HH22 ARG A 15 2.462 -8.507 1.494 1.00 23.22 H new ATOM 251 N HIS A 16 1.461 -0.719 5.395 1.00 72.11 N ATOM 252 CA HIS A 16 2.552 0.078 4.845 1.00 13.14 C ATOM 253 C HIS A 16 3.592 -0.814 4.174 1.00 13.31 C ATOM 254 O HIS A 16 3.942 -1.874 4.693 1.00 50.15 O ATOM 255 CB HIS A 16 3.210 0.909 5.948 1.00 60.44 C ATOM 256 CG HIS A 16 4.558 1.443 5.571 1.00 33.41 C ATOM 257 ND1 HIS A 16 5.738 0.825 5.927 1.00 2.31 N ATOM 258 CD2 HIS A 16 4.908 2.542 4.864 1.00 2.30 C ATOM 259 CE1 HIS A 16 6.757 1.523 5.457 1.00 54.02 C ATOM 260 NE2 HIS A 16 6.280 2.570 4.807 1.00 30.23 N ATOM 0 H HIS A 16 1.539 -0.908 6.394 1.00 72.11 H new ATOM 0 HA HIS A 16 2.136 0.749 4.093 1.00 13.14 H new ATOM 0 HB2 HIS A 16 2.556 1.743 6.203 1.00 60.44 H new ATOM 0 HB3 HIS A 16 3.308 0.296 6.844 1.00 60.44 H new ATOM 0 HD2 HIS A 16 4.234 3.263 4.426 1.00 2.30 H new ATOM 0 HE1 HIS A 16 7.802 1.279 5.583 1.00 54.02 H new ATOM 0 HE2 HIS A 16 6.840 3.283 4.339 1.00 30.23 H new ATOM 268 N SER A 17 4.081 -0.377 3.018 1.00 70.21 N ATOM 269 CA SER A 17 5.077 -1.138 2.273 1.00 24.24 C ATOM 270 C SER A 17 5.928 -0.216 1.405 1.00 72.10 C ATOM 271 O SER A 17 6.066 -0.431 0.202 1.00 62.34 O ATOM 272 CB SER A 17 4.396 -2.194 1.401 1.00 62.21 C ATOM 273 OG SER A 17 3.538 -3.017 2.172 1.00 2.03 O ATOM 0 H SER A 17 3.804 0.500 2.577 1.00 70.21 H new ATOM 0 HA SER A 17 5.729 -1.636 2.991 1.00 24.24 H new ATOM 0 HB2 SER A 17 3.824 -1.705 0.613 1.00 62.21 H new ATOM 0 HB3 SER A 17 5.152 -2.809 0.912 1.00 62.21 H new ATOM 0 HG SER A 17 3.114 -3.682 1.591 1.00 2.03 H new ATOM 279 N GLY A 18 6.496 0.813 2.026 1.00 40.54 N ATOM 280 CA GLY A 18 7.326 1.754 1.295 1.00 33.13 C ATOM 281 C GLY A 18 6.533 2.568 0.292 1.00 45.31 C ATOM 282 O GLY A 18 5.908 2.015 -0.613 1.00 0.31 O ATOM 0 H GLY A 18 6.397 1.012 3.021 1.00 40.54 H new ATOM 0 HA2 GLY A 18 7.814 2.427 2.000 1.00 33.13 H new ATOM 0 HA3 GLY A 18 8.115 1.210 0.775 1.00 33.13 H new ATOM 286 N LYS A 19 6.558 3.887 0.452 1.00 53.10 N ATOM 287 CA LYS A 19 5.836 4.781 -0.446 1.00 63.34 C ATOM 288 C LYS A 19 6.111 4.425 -1.904 1.00 32.20 C ATOM 289 O LYS A 19 7.213 4.001 -2.253 1.00 50.13 O ATOM 290 CB LYS A 19 6.235 6.234 -0.182 1.00 12.35 C ATOM 291 CG LYS A 19 7.613 6.593 -0.710 1.00 52.20 C ATOM 292 CD LYS A 19 8.175 7.821 -0.013 1.00 71.03 C ATOM 293 CE LYS A 19 9.664 7.673 0.261 1.00 14.34 C ATOM 294 NZ LYS A 19 10.043 8.246 1.582 1.00 3.44 N ATOM 0 H LYS A 19 7.071 4.361 1.196 1.00 53.10 H new ATOM 0 HA LYS A 19 4.769 4.663 -0.255 1.00 63.34 H new ATOM 0 HB2 LYS A 19 5.497 6.893 -0.639 1.00 12.35 H new ATOM 0 HB3 LYS A 19 6.207 6.420 0.892 1.00 12.35 H new ATOM 0 HG2 LYS A 19 8.289 5.750 -0.566 1.00 52.20 H new ATOM 0 HG3 LYS A 19 7.556 6.777 -1.783 1.00 52.20 H new ATOM 0 HD2 LYS A 19 8.003 8.702 -0.631 1.00 71.03 H new ATOM 0 HD3 LYS A 19 7.645 7.982 0.926 1.00 71.03 H new ATOM 0 HE2 LYS A 19 9.936 6.618 0.231 1.00 14.34 H new ATOM 0 HE3 LYS A 19 10.230 8.170 -0.527 1.00 14.34 H new ATOM 0 HZ1 LYS A 19 11.065 8.126 1.732 1.00 3.44 H new ATOM 0 HZ2 LYS A 19 9.807 9.259 1.602 1.00 3.44 H new ATOM 0 HZ3 LYS A 19 9.522 7.754 2.336 1.00 3.44 H new ATOM 308 N CYS A 20 5.102 4.601 -2.751 1.00 64.33 N ATOM 309 CA CYS A 20 5.235 4.299 -4.172 1.00 12.35 C ATOM 310 C CYS A 20 6.055 5.373 -4.881 1.00 71.22 C ATOM 311 O CYS A 20 6.479 6.352 -4.267 1.00 32.15 O ATOM 312 CB CYS A 20 3.854 4.184 -4.821 1.00 2.23 C ATOM 313 SG CYS A 20 2.651 3.228 -3.844 1.00 34.43 S ATOM 0 H CYS A 20 4.184 4.951 -2.478 1.00 64.33 H new ATOM 0 HA CYS A 20 5.755 3.346 -4.269 1.00 12.35 H new ATOM 0 HB2 CYS A 20 3.457 5.186 -4.986 1.00 2.23 H new ATOM 0 HB3 CYS A 20 3.962 3.718 -5.801 1.00 2.23 H new ATOM 318 N ILE A 21 6.274 5.182 -6.178 1.00 33.52 N ATOM 319 CA ILE A 21 7.041 6.134 -6.971 1.00 62.50 C ATOM 320 C ILE A 21 6.410 7.521 -6.927 1.00 73.23 C ATOM 321 O ILE A 21 6.988 8.461 -6.382 1.00 24.41 O ATOM 322 CB ILE A 21 7.156 5.680 -8.438 1.00 41.14 C ATOM 323 CG1 ILE A 21 7.770 4.281 -8.516 1.00 74.40 C ATOM 324 CG2 ILE A 21 7.987 6.674 -9.236 1.00 62.33 C ATOM 325 CD1 ILE A 21 6.811 3.228 -9.028 1.00 1.24 C ATOM 0 H ILE A 21 5.931 4.377 -6.701 1.00 33.52 H new ATOM 0 HA ILE A 21 8.038 6.178 -6.534 1.00 62.50 H new ATOM 0 HB ILE A 21 6.156 5.642 -8.870 1.00 41.14 H new ATOM 0 HG12 ILE A 21 8.644 4.312 -9.167 1.00 74.40 H new ATOM 0 HG13 ILE A 21 8.120 3.991 -7.525 1.00 74.40 H new ATOM 0 HG21 ILE A 21 8.059 6.340 -10.271 1.00 62.33 H new ATOM 0 HG22 ILE A 21 7.512 7.654 -9.204 1.00 62.33 H new ATOM 0 HG23 ILE A 21 8.986 6.741 -8.806 1.00 62.33 H new ATOM 0 HD11 ILE A 21 7.314 2.261 -9.057 1.00 1.24 H new ATOM 0 HD12 ILE A 21 5.948 3.169 -8.365 1.00 1.24 H new ATOM 0 HD13 ILE A 21 6.480 3.495 -10.032 1.00 1.24 H new ATOM 337 N ASP A 22 5.219 7.641 -7.504 1.00 12.04 N ATOM 338 CA ASP A 22 4.506 8.913 -7.528 1.00 42.12 C ATOM 339 C ASP A 22 4.267 9.429 -6.113 1.00 0.42 C ATOM 340 O ASP A 22 4.685 8.807 -5.137 1.00 0.32 O ATOM 341 CB ASP A 22 3.172 8.761 -8.261 1.00 64.21 C ATOM 342 CG ASP A 22 2.959 9.839 -9.306 1.00 24.34 C ATOM 343 OD1 ASP A 22 3.407 9.647 -10.455 1.00 74.34 O ATOM 344 OD2 ASP A 22 2.346 10.875 -8.973 1.00 62.20 O ATOM 0 H ASP A 22 4.727 6.873 -7.961 1.00 12.04 H new ATOM 0 HA ASP A 22 5.123 9.637 -8.060 1.00 42.12 H new ATOM 0 HB2 ASP A 22 3.133 7.782 -8.740 1.00 64.21 H new ATOM 0 HB3 ASP A 22 2.357 8.794 -7.538 1.00 64.21 H new ATOM 349 N GLN A 23 3.593 10.570 -6.011 1.00 2.54 N ATOM 350 CA GLN A 23 3.300 11.171 -4.714 1.00 65.34 C ATOM 351 C GLN A 23 4.546 11.202 -3.835 1.00 62.21 C ATOM 352 O GLN A 23 4.770 10.303 -3.024 1.00 74.21 O ATOM 353 CB GLN A 23 2.184 10.397 -4.011 1.00 23.13 C ATOM 354 CG GLN A 23 1.020 10.044 -4.923 1.00 24.14 C ATOM 355 CD GLN A 23 0.144 11.239 -5.239 1.00 53.43 C ATOM 356 OE1 GLN A 23 0.624 12.266 -5.720 1.00 40.04 O ATOM 357 NE2 GLN A 23 -1.151 11.112 -4.971 1.00 4.44 N ATOM 0 H GLN A 23 3.240 11.097 -6.810 1.00 2.54 H new ATOM 0 HA GLN A 23 2.971 12.196 -4.882 1.00 65.34 H new ATOM 0 HB2 GLN A 23 2.598 9.480 -3.592 1.00 23.13 H new ATOM 0 HB3 GLN A 23 1.813 10.990 -3.175 1.00 23.13 H new ATOM 0 HG2 GLN A 23 1.406 9.625 -5.852 1.00 24.14 H new ATOM 0 HG3 GLN A 23 0.415 9.270 -4.451 1.00 24.14 H new ATOM 0 HE21 GLN A 23 -1.507 10.243 -4.573 1.00 4.44 H new ATOM 0 HE22 GLN A 23 -1.790 11.884 -5.164 1.00 4.44 H new ATOM 366 N LYS A 24 5.356 12.242 -4.001 1.00 53.32 N ATOM 367 CA LYS A 24 6.579 12.392 -3.223 1.00 3.34 C ATOM 368 C LYS A 24 6.284 12.329 -1.727 1.00 50.44 C ATOM 369 O LYS A 24 5.854 13.314 -1.128 1.00 35.30 O ATOM 370 CB LYS A 24 7.265 13.717 -3.562 1.00 43.44 C ATOM 371 CG LYS A 24 8.490 14.004 -2.711 1.00 64.15 C ATOM 372 CD LYS A 24 9.495 14.869 -3.454 1.00 23.30 C ATOM 373 CE LYS A 24 10.365 14.038 -4.385 1.00 72.13 C ATOM 374 NZ LYS A 24 11.441 13.321 -3.647 1.00 3.41 N ATOM 0 H LYS A 24 5.187 12.994 -4.669 1.00 53.32 H new ATOM 0 HA LYS A 24 7.246 11.569 -3.479 1.00 3.34 H new ATOM 0 HB2 LYS A 24 7.557 13.707 -4.612 1.00 43.44 H new ATOM 0 HB3 LYS A 24 6.549 14.529 -3.438 1.00 43.44 H new ATOM 0 HG2 LYS A 24 8.186 14.505 -1.792 1.00 64.15 H new ATOM 0 HG3 LYS A 24 8.961 13.065 -2.421 1.00 64.15 H new ATOM 0 HD2 LYS A 24 8.967 15.629 -4.030 1.00 23.30 H new ATOM 0 HD3 LYS A 24 10.126 15.394 -2.736 1.00 23.30 H new ATOM 0 HE2 LYS A 24 9.744 13.315 -4.914 1.00 72.13 H new ATOM 0 HE3 LYS A 24 10.812 14.686 -5.139 1.00 72.13 H new ATOM 0 HZ1 LYS A 24 12.042 12.807 -4.322 1.00 3.41 H new ATOM 0 HZ2 LYS A 24 12.019 14.008 -3.122 1.00 3.41 H new ATOM 0 HZ3 LYS A 24 11.014 12.646 -2.980 1.00 3.41 H new ATOM 388 N GLY A 25 6.520 11.165 -1.130 1.00 73.14 N ATOM 389 CA GLY A 25 6.274 10.996 0.290 1.00 44.41 C ATOM 390 C GLY A 25 7.014 12.018 1.131 1.00 21.52 C ATOM 391 O GLY A 25 8.211 11.875 1.382 1.00 13.25 O ATOM 0 H GLY A 25 6.877 10.336 -1.605 1.00 73.14 H new ATOM 0 HA2 GLY A 25 5.204 11.077 0.483 1.00 44.41 H new ATOM 0 HA3 GLY A 25 6.577 9.993 0.592 1.00 44.41 H new ATOM 395 N SER A 26 6.301 13.051 1.567 1.00 43.55 N ATOM 396 CA SER A 26 6.899 14.104 2.380 1.00 60.11 C ATOM 397 C SER A 26 6.268 14.142 3.769 1.00 64.44 C ATOM 398 O SER A 26 6.874 14.623 4.727 1.00 65.24 O ATOM 399 CB SER A 26 6.734 15.462 1.695 1.00 4.25 C ATOM 400 OG SER A 26 7.955 15.894 1.118 1.00 35.32 O ATOM 0 H SER A 26 5.309 13.182 1.371 1.00 43.55 H new ATOM 0 HA SER A 26 7.962 13.887 2.488 1.00 60.11 H new ATOM 0 HB2 SER A 26 5.968 15.393 0.923 1.00 4.25 H new ATOM 0 HB3 SER A 26 6.390 16.199 2.420 1.00 4.25 H new ATOM 0 HG SER A 26 7.823 16.763 0.685 1.00 35.32 H new ATOM 406 N THR A 27 5.045 13.630 3.870 1.00 4.04 N ATOM 407 CA THR A 27 4.331 13.606 5.140 1.00 34.52 C ATOM 408 C THR A 27 3.185 12.600 5.107 1.00 3.01 C ATOM 409 O THR A 27 2.189 12.756 5.814 1.00 60.34 O ATOM 410 CB THR A 27 3.769 14.995 5.495 1.00 14.04 C ATOM 411 OG1 THR A 27 4.712 16.011 5.138 1.00 2.13 O ATOM 412 CG2 THR A 27 3.454 15.088 6.981 1.00 73.22 C ATOM 0 H THR A 27 4.529 13.227 3.088 1.00 4.04 H new ATOM 0 HA THR A 27 5.051 13.308 5.902 1.00 34.52 H new ATOM 0 HB THR A 27 2.846 15.143 4.934 1.00 14.04 H new ATOM 0 HG1 THR A 27 5.620 15.696 5.328 1.00 2.13 H new ATOM 0 HG21 THR A 27 3.058 16.078 7.208 1.00 73.22 H new ATOM 0 HG22 THR A 27 2.714 14.332 7.244 1.00 73.22 H new ATOM 0 HG23 THR A 27 4.364 14.920 7.557 1.00 73.22 H new ATOM 420 N TYR A 28 3.334 11.569 4.283 1.00 34.32 N ATOM 421 CA TYR A 28 2.310 10.538 4.157 1.00 21.11 C ATOM 422 C TYR A 28 2.927 9.206 3.741 1.00 74.02 C ATOM 423 O TYR A 28 3.865 9.165 2.945 1.00 53.34 O ATOM 424 CB TYR A 28 1.251 10.963 3.138 1.00 2.03 C ATOM 425 CG TYR A 28 1.831 11.438 1.825 1.00 12.10 C ATOM 426 CD1 TYR A 28 2.401 12.700 1.710 1.00 31.24 C ATOM 427 CD2 TYR A 28 1.809 10.624 0.699 1.00 51.31 C ATOM 428 CE1 TYR A 28 2.931 13.138 0.512 1.00 32.02 C ATOM 429 CE2 TYR A 28 2.338 11.054 -0.503 1.00 32.40 C ATOM 430 CZ TYR A 28 2.897 12.311 -0.591 1.00 41.34 C ATOM 431 OH TYR A 28 3.425 12.744 -1.786 1.00 62.43 O ATOM 0 H TYR A 28 4.153 11.425 3.693 1.00 34.32 H new ATOM 0 HA TYR A 28 1.837 10.410 5.131 1.00 21.11 H new ATOM 0 HB2 TYR A 28 0.584 10.122 2.948 1.00 2.03 H new ATOM 0 HB3 TYR A 28 0.645 11.761 3.568 1.00 2.03 H new ATOM 0 HD1 TYR A 28 2.430 13.350 2.572 1.00 31.24 H new ATOM 0 HD2 TYR A 28 1.371 9.639 0.764 1.00 51.31 H new ATOM 0 HE1 TYR A 28 3.369 14.122 0.440 1.00 32.02 H new ATOM 0 HE2 TYR A 28 2.314 10.409 -1.369 1.00 32.40 H new ATOM 0 HH TYR A 28 4.116 13.418 -1.614 1.00 62.43 H new ATOM 441 N ARG A 29 2.392 8.118 4.285 1.00 33.01 N ATOM 442 CA ARG A 29 2.888 6.784 3.972 1.00 65.42 C ATOM 443 C ARG A 29 1.847 5.985 3.193 1.00 22.33 C ATOM 444 O ARG A 29 0.693 5.877 3.610 1.00 70.02 O ATOM 445 CB ARG A 29 3.262 6.041 5.256 1.00 74.42 C ATOM 446 CG ARG A 29 4.339 6.737 6.071 1.00 23.50 C ATOM 447 CD ARG A 29 3.823 7.148 7.441 1.00 51.43 C ATOM 448 NE ARG A 29 3.271 8.501 7.434 1.00 70.53 N ATOM 449 CZ ARG A 29 4.016 9.599 7.496 1.00 72.42 C ATOM 450 NH1 ARG A 29 5.336 9.505 7.569 1.00 63.24 N ATOM 451 NH2 ARG A 29 3.440 10.794 7.485 1.00 72.05 N ATOM 0 H ARG A 29 1.615 8.135 4.945 1.00 33.01 H new ATOM 0 HA ARG A 29 3.777 6.891 3.351 1.00 65.42 H new ATOM 0 HB2 ARG A 29 2.370 5.926 5.872 1.00 74.42 H new ATOM 0 HB3 ARG A 29 3.604 5.038 4.999 1.00 74.42 H new ATOM 0 HG2 ARG A 29 5.195 6.072 6.188 1.00 23.50 H new ATOM 0 HG3 ARG A 29 4.691 7.618 5.534 1.00 23.50 H new ATOM 0 HD2 ARG A 29 3.056 6.445 7.765 1.00 51.43 H new ATOM 0 HD3 ARG A 29 4.635 7.091 8.166 1.00 51.43 H new ATOM 0 HE ARG A 29 2.258 8.608 7.378 1.00 70.53 H new ATOM 0 HH11 ARG A 29 5.782 8.588 7.578 1.00 63.24 H new ATOM 0 HH12 ARG A 29 5.906 10.350 7.616 1.00 63.24 H new ATOM 0 HH21 ARG A 29 2.424 10.870 7.429 1.00 72.05 H new ATOM 0 HH22 ARG A 29 4.013 11.637 7.533 1.00 72.05 H new ATOM 465 N LEU A 30 2.262 5.427 2.061 1.00 2.04 N ATOM 466 CA LEU A 30 1.366 4.638 1.224 1.00 74.04 C ATOM 467 C LEU A 30 0.691 3.536 2.035 1.00 43.22 C ATOM 468 O LEU A 30 1.006 3.332 3.208 1.00 44.44 O ATOM 469 CB LEU A 30 2.137 4.026 0.053 1.00 74.12 C ATOM 470 CG LEU A 30 3.045 2.844 0.392 1.00 24.12 C ATOM 471 CD1 LEU A 30 3.805 3.108 1.683 1.00 43.23 C ATOM 472 CD2 LEU A 30 2.234 1.561 0.502 1.00 13.42 C ATOM 0 H LEU A 30 3.213 5.507 1.702 1.00 2.04 H new ATOM 0 HA LEU A 30 0.594 5.302 0.835 1.00 74.04 H new ATOM 0 HB2 LEU A 30 1.418 3.702 -0.700 1.00 74.12 H new ATOM 0 HB3 LEU A 30 2.746 4.807 -0.403 1.00 74.12 H new ATOM 0 HG LEU A 30 3.769 2.724 -0.414 1.00 24.12 H new ATOM 0 HD11 LEU A 30 4.446 2.256 1.908 1.00 43.23 H new ATOM 0 HD12 LEU A 30 4.417 4.003 1.568 1.00 43.23 H new ATOM 0 HD13 LEU A 30 3.097 3.255 2.499 1.00 43.23 H new ATOM 0 HD21 LEU A 30 2.898 0.731 0.744 1.00 13.42 H new ATOM 0 HD22 LEU A 30 1.487 1.669 1.288 1.00 13.42 H new ATOM 0 HD23 LEU A 30 1.736 1.363 -0.447 1.00 13.42 H new ATOM 484 N CYS A 31 -0.237 2.826 1.402 1.00 1.50 N ATOM 485 CA CYS A 31 -0.955 1.744 2.063 1.00 32.32 C ATOM 486 C CYS A 31 -1.619 0.827 1.040 1.00 71.12 C ATOM 487 O CYS A 31 -2.286 1.291 0.115 1.00 74.23 O ATOM 488 CB CYS A 31 -2.009 2.310 3.016 1.00 14.33 C ATOM 489 SG CYS A 31 -1.611 2.092 4.780 1.00 22.04 S ATOM 0 H CYS A 31 -0.509 2.981 0.431 1.00 1.50 H new ATOM 0 HA CYS A 31 -0.234 1.160 2.635 1.00 32.32 H new ATOM 0 HB2 CYS A 31 -2.134 3.373 2.812 1.00 14.33 H new ATOM 0 HB3 CYS A 31 -2.966 1.831 2.809 1.00 14.33 H new ATOM 494 N CYS A 32 -1.432 -0.477 1.213 1.00 65.24 N ATOM 495 CA CYS A 32 -2.011 -1.460 0.306 1.00 70.55 C ATOM 496 C CYS A 32 -3.268 -2.082 0.908 1.00 63.11 C ATOM 497 O CYS A 32 -3.362 -2.264 2.122 1.00 61.21 O ATOM 498 CB CYS A 32 -0.990 -2.555 -0.014 1.00 13.52 C ATOM 499 SG CYS A 32 -1.585 -3.803 -1.200 1.00 1.20 S ATOM 0 H CYS A 32 -0.883 -0.878 1.974 1.00 65.24 H new ATOM 0 HA CYS A 32 -2.286 -0.948 -0.616 1.00 70.55 H new ATOM 0 HB2 CYS A 32 -0.088 -2.091 -0.413 1.00 13.52 H new ATOM 0 HB3 CYS A 32 -0.707 -3.055 0.912 1.00 13.52 H new