USER MOD reduce.3.24.130724 H: found=0, std=0, add=218, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 219 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 NoAdj-H: A 50 HIS HE2 : A 50 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD NoAdj-H: A 54 HIS HE2 : A 54 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 CYS SG : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= -2.2! K(o=-2.2!,f=-0.8) USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 39 LYS NZ :NH3+ 168:sc= -0.017 (180deg=-0.162) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0.0397 USER MOD Single : A 43 GLN : amide:sc= -0.327 K(o=-0.33,f=-0.95) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 53 GLN : amide:sc= -0.85 K(o=-0.85,f=-5.2!) USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD Single : A 58 LYS NZ :NH3+ 128:sc= -0.05 (180deg=-0.394) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 30 -14.441 -4.935 -7.051 1.00 3.38 N ATOM 2 CA LYS A 30 -13.120 -5.482 -6.682 1.00 2.96 C ATOM 3 C LYS A 30 -12.282 -4.418 -5.977 1.00 2.48 C ATOM 4 O LYS A 30 -12.060 -3.328 -6.508 1.00 2.40 O ATOM 5 CB LYS A 30 -12.391 -6.018 -7.926 1.00 3.09 C ATOM 6 CG LYS A 30 -12.176 -4.986 -9.027 1.00 3.28 C ATOM 7 CD LYS A 30 -11.449 -5.589 -10.220 1.00 3.55 C ATOM 8 CE LYS A 30 -11.163 -4.547 -11.289 1.00 4.06 C ATOM 9 NZ LYS A 30 -10.465 -5.135 -12.462 1.00 4.57 N ATOM 0 HA LYS A 30 -13.268 -6.313 -5.992 1.00 2.96 H new ATOM 0 HB2 LYS A 30 -11.422 -6.413 -7.621 1.00 3.09 H new ATOM 0 HB3 LYS A 30 -12.961 -6.853 -8.334 1.00 3.09 H new ATOM 0 HG2 LYS A 30 -13.139 -4.589 -9.349 1.00 3.28 H new ATOM 0 HG3 LYS A 30 -11.601 -4.148 -8.634 1.00 3.28 H new ATOM 0 HD2 LYS A 30 -10.512 -6.036 -9.887 1.00 3.55 H new ATOM 0 HD3 LYS A 30 -12.051 -6.391 -10.646 1.00 3.55 H new ATOM 0 HE2 LYS A 30 -12.099 -4.093 -11.614 1.00 4.06 H new ATOM 0 HE3 LYS A 30 -10.552 -3.750 -10.865 1.00 4.06 H new ATOM 0 HZ1 LYS A 30 -10.288 -4.393 -13.169 1.00 4.57 H new ATOM 0 HZ2 LYS A 30 -9.560 -5.546 -12.157 1.00 4.57 H new ATOM 0 HZ3 LYS A 30 -11.058 -5.878 -12.882 1.00 4.57 H new ATOM 23 N PRO A 31 -11.838 -4.717 -4.746 1.00 2.31 N ATOM 24 CA PRO A 31 -11.025 -3.802 -3.946 1.00 1.94 C ATOM 25 C PRO A 31 -9.552 -3.841 -4.342 1.00 1.54 C ATOM 26 O PRO A 31 -9.073 -4.833 -4.901 1.00 1.63 O ATOM 27 CB PRO A 31 -11.212 -4.342 -2.529 1.00 2.13 C ATOM 28 CG PRO A 31 -11.363 -5.810 -2.722 1.00 2.69 C ATOM 29 CD PRO A 31 -12.105 -5.981 -4.023 1.00 2.66 C ATOM 0 HA PRO A 31 -11.322 -2.761 -4.071 1.00 1.94 H new ATOM 0 HB2 PRO A 31 -10.356 -4.108 -1.896 1.00 2.13 H new ATOM 0 HB3 PRO A 31 -12.090 -3.910 -2.049 1.00 2.13 H new ATOM 0 HG2 PRO A 31 -10.391 -6.301 -2.759 1.00 2.69 H new ATOM 0 HG3 PRO A 31 -11.915 -6.258 -1.896 1.00 2.69 H new ATOM 0 HD2 PRO A 31 -11.743 -6.845 -4.580 1.00 2.66 H new ATOM 0 HD3 PRO A 31 -13.172 -6.131 -3.859 1.00 2.66 H new ATOM 37 N CYS A 32 -8.836 -2.767 -4.053 1.00 1.28 N ATOM 38 CA CYS A 32 -7.417 -2.699 -4.353 1.00 1.03 C ATOM 39 C CYS A 32 -6.614 -2.783 -3.059 1.00 0.73 C ATOM 40 O CYS A 32 -6.880 -2.056 -2.103 1.00 0.77 O ATOM 41 CB CYS A 32 -7.089 -1.404 -5.106 1.00 1.23 C ATOM 42 SG CYS A 32 -5.378 -1.295 -5.690 1.00 2.13 S ATOM 0 H CYS A 32 -9.215 -1.930 -3.611 1.00 1.28 H new ATOM 0 HA CYS A 32 -7.149 -3.540 -4.992 1.00 1.03 H new ATOM 0 HB2 CYS A 32 -7.759 -1.315 -5.961 1.00 1.23 H new ATOM 0 HB3 CYS A 32 -7.292 -0.556 -4.452 1.00 1.23 H new ATOM 0 HG CYS A 32 -5.203 -0.168 -6.314 1.00 2.13 H new ATOM 48 N GLN A 33 -5.655 -3.696 -3.028 1.00 0.59 N ATOM 49 CA GLN A 33 -4.833 -3.903 -1.847 1.00 0.41 C ATOM 50 C GLN A 33 -3.358 -3.746 -2.193 1.00 0.31 C ATOM 51 O GLN A 33 -2.990 -3.689 -3.366 1.00 0.38 O ATOM 52 CB GLN A 33 -5.083 -5.295 -1.235 1.00 0.55 C ATOM 53 CG GLN A 33 -4.811 -6.460 -2.181 1.00 0.81 C ATOM 54 CD GLN A 33 -5.928 -6.702 -3.182 1.00 1.41 C ATOM 55 OE1 GLN A 33 -5.686 -7.139 -4.308 1.00 2.06 O ATOM 56 NE2 GLN A 33 -7.162 -6.436 -2.776 1.00 2.12 N ATOM 0 H GLN A 33 -5.427 -4.308 -3.812 1.00 0.59 H new ATOM 0 HA GLN A 33 -5.109 -3.149 -1.110 1.00 0.41 H new ATOM 0 HB2 GLN A 33 -4.455 -5.407 -0.351 1.00 0.55 H new ATOM 0 HB3 GLN A 33 -6.119 -5.350 -0.900 1.00 0.55 H new ATOM 0 HG2 GLN A 33 -3.884 -6.269 -2.722 1.00 0.81 H new ATOM 0 HG3 GLN A 33 -4.657 -7.366 -1.594 1.00 0.81 H new ATOM 0 HE21 GLN A 33 -7.323 -6.075 -1.836 1.00 2.12 H new ATOM 0 HE22 GLN A 33 -7.950 -6.592 -3.404 1.00 2.12 H new ATOM 65 N CYS A 34 -2.528 -3.656 -1.157 1.00 0.22 N ATOM 66 CA CYS A 34 -1.084 -3.589 -1.316 1.00 0.19 C ATOM 67 C CYS A 34 -0.590 -4.874 -1.952 1.00 0.20 C ATOM 68 O CYS A 34 -0.301 -5.838 -1.249 1.00 0.21 O ATOM 69 CB CYS A 34 -0.417 -3.418 0.054 1.00 0.18 C ATOM 70 SG CYS A 34 1.385 -3.241 0.028 1.00 0.30 S ATOM 0 H CYS A 34 -2.840 -3.628 -0.186 1.00 0.22 H new ATOM 0 HA CYS A 34 -0.832 -2.739 -1.950 1.00 0.19 H new ATOM 0 HB2 CYS A 34 -0.844 -2.540 0.539 1.00 0.18 H new ATOM 0 HB3 CYS A 34 -0.671 -4.279 0.672 1.00 0.18 H new ATOM 75 N VAL A 35 -0.493 -4.884 -3.275 1.00 0.28 N ATOM 76 CA VAL A 35 -0.059 -6.069 -4.014 1.00 0.33 C ATOM 77 C VAL A 35 1.316 -6.551 -3.555 1.00 0.28 C ATOM 78 O VAL A 35 1.725 -7.668 -3.860 1.00 0.37 O ATOM 79 CB VAL A 35 -0.027 -5.813 -5.538 1.00 0.48 C ATOM 80 CG1 VAL A 35 -1.430 -5.561 -6.067 1.00 1.36 C ATOM 81 CG2 VAL A 35 0.887 -4.643 -5.878 1.00 1.55 C ATOM 0 H VAL A 35 -0.710 -4.080 -3.864 1.00 0.28 H new ATOM 0 HA VAL A 35 -0.793 -6.846 -3.802 1.00 0.33 H new ATOM 0 HB VAL A 35 0.372 -6.706 -6.020 1.00 0.48 H new ATOM 0 HG11 VAL A 35 -1.387 -5.383 -7.141 1.00 1.36 H new ATOM 0 HG12 VAL A 35 -2.056 -6.431 -5.868 1.00 1.36 H new ATOM 0 HG13 VAL A 35 -1.854 -4.688 -5.571 1.00 1.36 H new ATOM 0 HG21 VAL A 35 0.890 -4.485 -6.957 1.00 1.55 H new ATOM 0 HG22 VAL A 35 0.526 -3.743 -5.381 1.00 1.55 H new ATOM 0 HG23 VAL A 35 1.900 -4.862 -5.540 1.00 1.55 H new ATOM 91 N MET A 36 2.013 -5.708 -2.808 1.00 0.24 N ATOM 92 CA MET A 36 3.328 -6.048 -2.297 1.00 0.27 C ATOM 93 C MET A 36 3.245 -7.021 -1.121 1.00 0.24 C ATOM 94 O MET A 36 3.990 -7.997 -1.077 1.00 0.34 O ATOM 95 CB MET A 36 4.082 -4.786 -1.884 1.00 0.34 C ATOM 96 CG MET A 36 4.397 -3.857 -3.045 1.00 0.86 C ATOM 97 SD MET A 36 5.457 -4.622 -4.285 1.00 1.19 S ATOM 98 CE MET A 36 5.597 -3.285 -5.469 1.00 2.01 C ATOM 0 H MET A 36 1.686 -4.779 -2.542 1.00 0.24 H new ATOM 0 HA MET A 36 3.873 -6.544 -3.100 1.00 0.27 H new ATOM 0 HB2 MET A 36 3.490 -4.244 -1.147 1.00 0.34 H new ATOM 0 HB3 MET A 36 5.014 -5.073 -1.396 1.00 0.34 H new ATOM 0 HG2 MET A 36 3.465 -3.542 -3.515 1.00 0.86 H new ATOM 0 HG3 MET A 36 4.882 -2.958 -2.664 1.00 0.86 H new ATOM 0 HE1 MET A 36 6.225 -3.601 -6.302 1.00 2.01 H new ATOM 0 HE2 MET A 36 4.606 -3.023 -5.841 1.00 2.01 H new ATOM 0 HE3 MET A 36 6.045 -2.416 -4.986 1.00 2.01 H new ATOM 108 N CYS A 37 2.354 -6.764 -0.161 1.00 0.16 N ATOM 109 CA CYS A 37 2.271 -7.642 1.006 1.00 0.17 C ATOM 110 C CYS A 37 0.880 -8.259 1.166 1.00 0.18 C ATOM 111 O CYS A 37 0.738 -9.364 1.690 1.00 0.36 O ATOM 112 CB CYS A 37 2.677 -6.899 2.279 1.00 0.21 C ATOM 113 SG CYS A 37 1.508 -5.637 2.819 1.00 0.23 S ATOM 0 H CYS A 37 1.700 -5.981 -0.166 1.00 0.16 H new ATOM 0 HA CYS A 37 2.973 -8.459 0.839 1.00 0.17 H new ATOM 0 HB2 CYS A 37 2.804 -7.625 3.082 1.00 0.21 H new ATOM 0 HB3 CYS A 37 3.648 -6.430 2.116 1.00 0.21 H new ATOM 118 N GLY A 38 -0.145 -7.549 0.711 1.00 0.14 N ATOM 119 CA GLY A 38 -1.503 -8.044 0.829 1.00 0.22 C ATOM 120 C GLY A 38 -2.356 -7.215 1.772 1.00 0.27 C ATOM 121 O GLY A 38 -3.538 -7.501 1.949 1.00 0.42 O ATOM 0 H GLY A 38 -0.060 -6.637 0.262 1.00 0.14 H new ATOM 0 HA2 GLY A 38 -1.967 -8.055 -0.157 1.00 0.22 H new ATOM 0 HA3 GLY A 38 -1.479 -9.075 1.181 1.00 0.22 H new ATOM 125 N LYS A 39 -1.765 -6.196 2.390 1.00 0.25 N ATOM 126 CA LYS A 39 -2.518 -5.319 3.287 1.00 0.33 C ATOM 127 C LYS A 39 -3.481 -4.450 2.495 1.00 0.21 C ATOM 128 O LYS A 39 -3.136 -3.942 1.430 1.00 0.25 O ATOM 129 CB LYS A 39 -1.577 -4.440 4.120 1.00 0.53 C ATOM 130 CG LYS A 39 -1.309 -4.970 5.519 1.00 1.04 C ATOM 131 CD LYS A 39 -0.725 -6.369 5.495 1.00 1.29 C ATOM 132 CE LYS A 39 -0.448 -6.874 6.898 1.00 1.88 C ATOM 133 NZ LYS A 39 -1.685 -6.988 7.717 1.00 2.21 N ATOM 0 H LYS A 39 -0.778 -5.957 2.289 1.00 0.25 H new ATOM 0 HA LYS A 39 -3.089 -5.949 3.969 1.00 0.33 H new ATOM 0 HB2 LYS A 39 -0.628 -4.341 3.593 1.00 0.53 H new ATOM 0 HB3 LYS A 39 -2.005 -3.440 4.198 1.00 0.53 H new ATOM 0 HG2 LYS A 39 -0.622 -4.299 6.035 1.00 1.04 H new ATOM 0 HG3 LYS A 39 -2.238 -4.975 6.089 1.00 1.04 H new ATOM 0 HD2 LYS A 39 -1.416 -7.045 4.992 1.00 1.29 H new ATOM 0 HD3 LYS A 39 0.199 -6.370 4.917 1.00 1.29 H new ATOM 0 HE2 LYS A 39 0.037 -7.848 6.841 1.00 1.88 H new ATOM 0 HE3 LYS A 39 0.250 -6.199 7.392 1.00 1.88 H new ATOM 0 HZ1 LYS A 39 -1.478 -7.522 8.585 1.00 2.21 H new ATOM 0 HZ2 LYS A 39 -2.024 -6.037 7.967 1.00 2.21 H new ATOM 0 HZ3 LYS A 39 -2.418 -7.485 7.172 1.00 2.21 H new ATOM 147 N ALA A 40 -4.682 -4.279 3.013 1.00 0.25 N ATOM 148 CA ALA A 40 -5.711 -3.534 2.307 1.00 0.28 C ATOM 149 C ALA A 40 -6.248 -2.386 3.150 1.00 0.26 C ATOM 150 O ALA A 40 -6.725 -2.590 4.269 1.00 0.48 O ATOM 151 CB ALA A 40 -6.844 -4.460 1.890 1.00 0.49 C ATOM 0 H ALA A 40 -4.971 -4.645 3.920 1.00 0.25 H new ATOM 0 HA ALA A 40 -5.257 -3.106 1.414 1.00 0.28 H new ATOM 0 HB1 ALA A 40 -7.607 -3.887 1.362 1.00 0.49 H new ATOM 0 HB2 ALA A 40 -6.455 -5.238 1.233 1.00 0.49 H new ATOM 0 HB3 ALA A 40 -7.283 -4.919 2.776 1.00 0.49 H new ATOM 157 N PHE A 41 -6.155 -1.182 2.609 1.00 0.28 N ATOM 158 CA PHE A 41 -6.721 -0.006 3.249 1.00 0.34 C ATOM 159 C PHE A 41 -7.958 0.440 2.491 1.00 0.42 C ATOM 160 O PHE A 41 -7.973 0.449 1.260 1.00 0.52 O ATOM 161 CB PHE A 41 -5.702 1.135 3.296 1.00 0.40 C ATOM 162 CG PHE A 41 -4.625 0.950 4.327 1.00 0.36 C ATOM 163 CD1 PHE A 41 -3.448 0.295 4.010 1.00 0.32 C ATOM 164 CD2 PHE A 41 -4.792 1.433 5.614 1.00 0.54 C ATOM 165 CE1 PHE A 41 -2.458 0.128 4.956 1.00 0.36 C ATOM 166 CE2 PHE A 41 -3.803 1.268 6.564 1.00 0.61 C ATOM 167 CZ PHE A 41 -2.636 0.613 6.234 1.00 0.48 C ATOM 0 H PHE A 41 -5.689 -0.993 1.721 1.00 0.28 H new ATOM 0 HA PHE A 41 -6.991 -0.265 4.273 1.00 0.34 H new ATOM 0 HB2 PHE A 41 -5.238 1.235 2.315 1.00 0.40 H new ATOM 0 HB3 PHE A 41 -6.227 2.069 3.497 1.00 0.40 H new ATOM 0 HD1 PHE A 41 -3.303 -0.090 3.011 1.00 0.32 H new ATOM 0 HD2 PHE A 41 -5.706 1.944 5.878 1.00 0.54 H new ATOM 0 HE1 PHE A 41 -1.543 -0.383 4.695 1.00 0.36 H new ATOM 0 HE2 PHE A 41 -3.944 1.652 7.564 1.00 0.61 H new ATOM 0 HZ PHE A 41 -1.862 0.480 6.976 1.00 0.48 H new ATOM 177 N THR A 42 -8.997 0.796 3.232 1.00 0.50 N ATOM 178 CA THR A 42 -10.246 1.247 2.641 1.00 0.60 C ATOM 179 C THR A 42 -10.077 2.616 1.975 1.00 0.49 C ATOM 180 O THR A 42 -10.867 3.002 1.113 1.00 0.57 O ATOM 181 CB THR A 42 -11.363 1.293 3.698 1.00 0.79 C ATOM 182 OG1 THR A 42 -10.844 1.794 4.939 1.00 1.26 O ATOM 183 CG2 THR A 42 -11.963 -0.092 3.914 1.00 1.72 C ATOM 0 H THR A 42 -8.998 0.780 4.252 1.00 0.50 H new ATOM 0 HA THR A 42 -10.531 0.530 1.871 1.00 0.60 H new ATOM 0 HB THR A 42 -12.147 1.959 3.337 1.00 0.79 H new ATOM 0 HG1 THR A 42 -11.561 1.822 5.606 1.00 1.26 H new ATOM 0 HG21 THR A 42 -12.750 -0.034 4.665 1.00 1.72 H new ATOM 0 HG22 THR A 42 -12.382 -0.457 2.976 1.00 1.72 H new ATOM 0 HG23 THR A 42 -11.186 -0.776 4.255 1.00 1.72 H new ATOM 191 N GLN A 43 -9.051 3.345 2.396 1.00 0.40 N ATOM 192 CA GLN A 43 -8.635 4.553 1.708 1.00 0.35 C ATOM 193 C GLN A 43 -7.451 4.247 0.805 1.00 0.27 C ATOM 194 O GLN A 43 -6.388 3.823 1.262 1.00 0.22 O ATOM 195 CB GLN A 43 -8.272 5.653 2.704 1.00 0.42 C ATOM 196 CG GLN A 43 -9.483 6.374 3.268 1.00 1.19 C ATOM 197 CD GLN A 43 -10.336 7.004 2.180 1.00 1.72 C ATOM 198 OE1 GLN A 43 -9.834 7.395 1.122 1.00 2.23 O ATOM 199 NE2 GLN A 43 -11.629 7.114 2.429 1.00 2.49 N ATOM 0 H GLN A 43 -8.491 3.116 3.217 1.00 0.40 H new ATOM 0 HA GLN A 43 -9.467 4.911 1.101 1.00 0.35 H new ATOM 0 HB2 GLN A 43 -7.702 5.217 3.525 1.00 0.42 H new ATOM 0 HB3 GLN A 43 -7.622 6.378 2.214 1.00 0.42 H new ATOM 0 HG2 GLN A 43 -10.088 5.671 3.840 1.00 1.19 H new ATOM 0 HG3 GLN A 43 -9.153 7.147 3.961 1.00 1.19 H new ATOM 0 HE21 GLN A 43 -12.008 6.779 3.315 1.00 2.49 H new ATOM 0 HE22 GLN A 43 -12.248 7.533 1.735 1.00 2.49 H new ATOM 208 N ALA A 44 -7.662 4.473 -0.483 1.00 0.33 N ATOM 209 CA ALA A 44 -6.695 4.135 -1.518 1.00 0.33 C ATOM 210 C ALA A 44 -5.350 4.798 -1.300 1.00 0.22 C ATOM 211 O ALA A 44 -4.311 4.167 -1.472 1.00 0.21 O ATOM 212 CB ALA A 44 -7.246 4.512 -2.885 1.00 0.50 C ATOM 0 H ALA A 44 -8.516 4.900 -0.843 1.00 0.33 H new ATOM 0 HA ALA A 44 -6.532 3.058 -1.466 1.00 0.33 H new ATOM 0 HB1 ALA A 44 -6.517 4.256 -3.654 1.00 0.50 H new ATOM 0 HB2 ALA A 44 -8.172 3.967 -3.067 1.00 0.50 H new ATOM 0 HB3 ALA A 44 -7.444 5.583 -2.915 1.00 0.50 H new ATOM 218 N SER A 45 -5.355 6.061 -0.914 1.00 0.25 N ATOM 219 CA SER A 45 -4.111 6.801 -0.837 1.00 0.26 C ATOM 220 C SER A 45 -3.312 6.452 0.405 1.00 0.22 C ATOM 221 O SER A 45 -2.081 6.516 0.382 1.00 0.28 O ATOM 222 CB SER A 45 -4.371 8.304 -0.914 1.00 0.43 C ATOM 223 OG SER A 45 -5.150 8.620 -2.056 1.00 1.29 O ATOM 0 H SER A 45 -6.189 6.587 -0.654 1.00 0.25 H new ATOM 0 HA SER A 45 -3.508 6.508 -1.696 1.00 0.26 H new ATOM 0 HB2 SER A 45 -4.887 8.636 -0.013 1.00 0.43 H new ATOM 0 HB3 SER A 45 -3.423 8.841 -0.954 1.00 0.43 H new ATOM 0 HG SER A 45 -5.308 9.587 -2.087 1.00 1.29 H new ATOM 229 N SER A 46 -3.992 6.071 1.479 1.00 0.23 N ATOM 230 CA SER A 46 -3.298 5.554 2.645 1.00 0.29 C ATOM 231 C SER A 46 -2.503 4.332 2.218 1.00 0.24 C ATOM 232 O SER A 46 -1.341 4.155 2.587 1.00 0.33 O ATOM 233 CB SER A 46 -4.294 5.183 3.747 1.00 0.37 C ATOM 234 OG SER A 46 -5.143 6.276 4.059 1.00 1.13 O ATOM 0 H SER A 46 -5.008 6.110 1.565 1.00 0.23 H new ATOM 0 HA SER A 46 -2.630 6.316 3.047 1.00 0.29 H new ATOM 0 HB2 SER A 46 -4.895 4.332 3.426 1.00 0.37 H new ATOM 0 HB3 SER A 46 -3.753 4.873 4.641 1.00 0.37 H new ATOM 0 HG SER A 46 -5.770 6.012 4.764 1.00 1.13 H new ATOM 240 N LEU A 47 -3.137 3.528 1.376 1.00 0.16 N ATOM 241 CA LEU A 47 -2.521 2.330 0.850 1.00 0.23 C ATOM 242 C LEU A 47 -1.343 2.662 -0.048 1.00 0.21 C ATOM 243 O LEU A 47 -0.315 2.011 0.020 1.00 0.20 O ATOM 244 CB LEU A 47 -3.508 1.525 0.030 1.00 0.30 C ATOM 245 CG LEU A 47 -2.945 0.173 -0.410 1.00 0.50 C ATOM 246 CD1 LEU A 47 -2.792 -0.749 0.785 1.00 1.23 C ATOM 247 CD2 LEU A 47 -3.798 -0.479 -1.473 1.00 0.94 C ATOM 0 H LEU A 47 -4.087 3.691 1.043 1.00 0.16 H new ATOM 0 HA LEU A 47 -2.184 1.753 1.711 1.00 0.23 H new ATOM 0 HB2 LEU A 47 -4.414 1.364 0.615 1.00 0.30 H new ATOM 0 HB3 LEU A 47 -3.795 2.099 -0.851 1.00 0.30 H new ATOM 0 HG LEU A 47 -1.964 0.356 -0.848 1.00 0.50 H new ATOM 0 HD11 LEU A 47 -2.390 -1.707 0.456 1.00 1.23 H new ATOM 0 HD12 LEU A 47 -2.111 -0.299 1.507 1.00 1.23 H new ATOM 0 HD13 LEU A 47 -3.765 -0.904 1.252 1.00 1.23 H new ATOM 0 HD21 LEU A 47 -3.360 -1.436 -1.755 1.00 0.94 H new ATOM 0 HD22 LEU A 47 -4.803 -0.641 -1.084 1.00 0.94 H new ATOM 0 HD23 LEU A 47 -3.847 0.169 -2.348 1.00 0.94 H new ATOM 259 N ILE A 48 -1.519 3.643 -0.919 1.00 0.24 N ATOM 260 CA ILE A 48 -0.452 4.059 -1.822 1.00 0.26 C ATOM 261 C ILE A 48 0.796 4.422 -1.035 1.00 0.24 C ATOM 262 O ILE A 48 1.908 4.027 -1.387 1.00 0.24 O ATOM 263 CB ILE A 48 -0.889 5.256 -2.681 1.00 0.32 C ATOM 264 CG1 ILE A 48 -2.175 4.897 -3.430 1.00 0.35 C ATOM 265 CG2 ILE A 48 0.214 5.640 -3.661 1.00 0.39 C ATOM 266 CD1 ILE A 48 -2.927 6.084 -3.992 1.00 0.89 C ATOM 0 H ILE A 48 -2.388 4.167 -1.022 1.00 0.24 H new ATOM 0 HA ILE A 48 -0.229 3.221 -2.483 1.00 0.26 H new ATOM 0 HB ILE A 48 -1.078 6.114 -2.036 1.00 0.32 H new ATOM 0 HG12 ILE A 48 -1.927 4.220 -4.248 1.00 0.35 H new ATOM 0 HG13 ILE A 48 -2.834 4.353 -2.754 1.00 0.35 H new ATOM 0 HG21 ILE A 48 -0.112 6.489 -4.261 1.00 0.39 H new ATOM 0 HG22 ILE A 48 1.114 5.910 -3.108 1.00 0.39 H new ATOM 0 HG23 ILE A 48 0.430 4.795 -4.315 1.00 0.39 H new ATOM 0 HD11 ILE A 48 -3.824 5.737 -4.506 1.00 0.89 H new ATOM 0 HD12 ILE A 48 -3.210 6.753 -3.179 1.00 0.89 H new ATOM 0 HD13 ILE A 48 -2.289 6.618 -4.696 1.00 0.89 H new ATOM 278 N ALA A 49 0.605 5.157 0.050 1.00 0.26 N ATOM 279 CA ALA A 49 1.710 5.500 0.924 1.00 0.29 C ATOM 280 C ALA A 49 2.325 4.230 1.501 1.00 0.23 C ATOM 281 O ALA A 49 3.546 4.061 1.532 1.00 0.24 O ATOM 282 CB ALA A 49 1.240 6.426 2.036 1.00 0.36 C ATOM 0 H ALA A 49 -0.300 5.524 0.343 1.00 0.26 H new ATOM 0 HA ALA A 49 2.471 6.025 0.347 1.00 0.29 H new ATOM 0 HB1 ALA A 49 2.081 6.674 2.683 1.00 0.36 H new ATOM 0 HB2 ALA A 49 0.835 7.340 1.602 1.00 0.36 H new ATOM 0 HB3 ALA A 49 0.467 5.929 2.621 1.00 0.36 H new ATOM 288 N HIS A 50 1.446 3.333 1.920 1.00 0.20 N ATOM 289 CA HIS A 50 1.823 2.050 2.495 1.00 0.17 C ATOM 290 C HIS A 50 2.555 1.159 1.481 1.00 0.13 C ATOM 291 O HIS A 50 3.533 0.495 1.821 1.00 0.15 O ATOM 292 CB HIS A 50 0.550 1.355 3.008 1.00 0.19 C ATOM 293 CG HIS A 50 0.712 -0.096 3.352 1.00 0.23 C ATOM 294 ND1 HIS A 50 0.799 -0.579 4.636 1.00 0.34 N ATOM 295 CD2 HIS A 50 0.777 -1.178 2.538 1.00 0.25 C ATOM 296 CE1 HIS A 50 0.911 -1.907 4.569 1.00 0.37 C ATOM 297 NE2 HIS A 50 0.905 -2.328 3.309 1.00 0.32 N ATOM 0 H HIS A 50 0.437 3.477 1.870 1.00 0.20 H new ATOM 0 HA HIS A 50 2.518 2.222 3.317 1.00 0.17 H new ATOM 0 HB2 HIS A 50 0.197 1.885 3.893 1.00 0.19 H new ATOM 0 HB3 HIS A 50 -0.227 1.448 2.249 1.00 0.19 H new ATOM 0 HD1 HIS A 50 0.781 -0.021 5.489 1.00 0.34 H new ATOM 0 HD2 HIS A 50 0.736 -1.151 1.459 1.00 0.25 H new ATOM 0 HE1 HIS A 50 0.996 -2.556 5.428 1.00 0.37 H new ATOM 305 N VAL A 51 2.066 1.120 0.249 1.00 0.13 N ATOM 306 CA VAL A 51 2.641 0.253 -0.767 1.00 0.14 C ATOM 307 C VAL A 51 4.032 0.743 -1.164 1.00 0.15 C ATOM 308 O VAL A 51 4.900 -0.051 -1.528 1.00 0.17 O ATOM 309 CB VAL A 51 1.722 0.135 -2.014 1.00 0.18 C ATOM 310 CG1 VAL A 51 1.829 1.350 -2.924 1.00 0.20 C ATOM 311 CG2 VAL A 51 2.018 -1.147 -2.776 1.00 0.20 C ATOM 0 H VAL A 51 1.274 1.678 -0.069 1.00 0.13 H new ATOM 0 HA VAL A 51 2.731 -0.744 -0.336 1.00 0.14 H new ATOM 0 HB VAL A 51 0.693 0.098 -1.658 1.00 0.18 H new ATOM 0 HG11 VAL A 51 1.169 1.222 -3.782 1.00 0.20 H new ATOM 0 HG12 VAL A 51 1.538 2.244 -2.373 1.00 0.20 H new ATOM 0 HG13 VAL A 51 2.857 1.456 -3.270 1.00 0.20 H new ATOM 0 HG21 VAL A 51 1.365 -1.212 -3.646 1.00 0.20 H new ATOM 0 HG22 VAL A 51 3.058 -1.144 -3.103 1.00 0.20 H new ATOM 0 HG23 VAL A 51 1.844 -2.005 -2.126 1.00 0.20 H new ATOM 321 N ARG A 52 4.247 2.051 -1.044 1.00 0.16 N ATOM 322 CA ARG A 52 5.514 2.660 -1.428 1.00 0.20 C ATOM 323 C ARG A 52 6.612 2.315 -0.419 1.00 0.18 C ATOM 324 O ARG A 52 7.802 2.451 -0.702 1.00 0.24 O ATOM 325 CB ARG A 52 5.350 4.176 -1.538 1.00 0.29 C ATOM 326 CG ARG A 52 6.463 4.858 -2.316 1.00 0.63 C ATOM 327 CD ARG A 52 6.269 6.361 -2.343 1.00 1.32 C ATOM 328 NE ARG A 52 4.944 6.742 -2.823 1.00 2.19 N ATOM 329 CZ ARG A 52 4.238 7.744 -2.312 1.00 3.12 C ATOM 330 NH1 ARG A 52 4.711 8.447 -1.292 1.00 3.46 N ATOM 331 NH2 ARG A 52 3.051 8.042 -2.817 1.00 4.10 N ATOM 0 H ARG A 52 3.557 2.709 -0.683 1.00 0.16 H new ATOM 0 HA ARG A 52 5.810 2.263 -2.399 1.00 0.20 H new ATOM 0 HB2 ARG A 52 4.396 4.395 -2.018 1.00 0.29 H new ATOM 0 HB3 ARG A 52 5.307 4.601 -0.535 1.00 0.29 H new ATOM 0 HG2 ARG A 52 7.426 4.621 -1.863 1.00 0.63 H new ATOM 0 HG3 ARG A 52 6.487 4.473 -3.335 1.00 0.63 H new ATOM 0 HD2 ARG A 52 6.419 6.762 -1.341 1.00 1.32 H new ATOM 0 HD3 ARG A 52 7.028 6.811 -2.983 1.00 1.32 H new ATOM 0 HE ARG A 52 4.538 6.210 -3.593 1.00 2.19 H new ATOM 0 HH11 ARG A 52 5.623 8.219 -0.895 1.00 3.46 H new ATOM 0 HH12 ARG A 52 4.163 9.215 -0.905 1.00 3.46 H new ATOM 0 HH21 ARG A 52 2.679 7.502 -3.598 1.00 4.10 H new ATOM 0 HH22 ARG A 52 2.508 8.812 -2.425 1.00 4.10 H new ATOM 345 N GLN A 53 6.199 1.851 0.752 1.00 0.18 N ATOM 346 CA GLN A 53 7.124 1.465 1.800 1.00 0.24 C ATOM 347 C GLN A 53 7.941 0.265 1.356 1.00 0.29 C ATOM 348 O GLN A 53 9.096 0.098 1.743 1.00 0.40 O ATOM 349 CB GLN A 53 6.354 1.111 3.059 1.00 0.33 C ATOM 350 CG GLN A 53 5.502 2.242 3.595 1.00 0.81 C ATOM 351 CD GLN A 53 6.307 3.377 4.196 1.00 1.20 C ATOM 352 OE1 GLN A 53 7.428 3.660 3.780 1.00 1.70 O ATOM 353 NE2 GLN A 53 5.734 4.033 5.189 1.00 1.91 N ATOM 0 H GLN A 53 5.216 1.733 0.999 1.00 0.18 H new ATOM 0 HA GLN A 53 7.793 2.300 2.005 1.00 0.24 H new ATOM 0 HB2 GLN A 53 5.714 0.253 2.853 1.00 0.33 H new ATOM 0 HB3 GLN A 53 7.060 0.804 3.831 1.00 0.33 H new ATOM 0 HG2 GLN A 53 4.884 2.634 2.787 1.00 0.81 H new ATOM 0 HG3 GLN A 53 4.824 1.848 4.352 1.00 0.81 H new ATOM 0 HE21 GLN A 53 4.801 3.767 5.505 1.00 1.91 H new ATOM 0 HE22 GLN A 53 6.224 4.806 5.640 1.00 1.91 H new ATOM 362 N HIS A 54 7.325 -0.560 0.521 1.00 0.29 N ATOM 363 CA HIS A 54 7.954 -1.781 0.045 1.00 0.40 C ATOM 364 C HIS A 54 8.953 -1.477 -1.064 1.00 0.49 C ATOM 365 O HIS A 54 9.709 -2.354 -1.483 1.00 0.63 O ATOM 366 CB HIS A 54 6.903 -2.774 -0.456 1.00 0.42 C ATOM 367 CG HIS A 54 5.934 -3.221 0.598 1.00 0.39 C ATOM 368 ND1 HIS A 54 6.035 -4.412 1.290 1.00 0.43 N ATOM 369 CD2 HIS A 54 4.813 -2.613 1.067 1.00 0.36 C ATOM 370 CE1 HIS A 54 4.992 -4.487 2.133 1.00 0.41 C ATOM 371 NE2 HIS A 54 4.223 -3.420 2.034 1.00 0.37 N ATOM 0 H HIS A 54 6.385 -0.403 0.158 1.00 0.29 H new ATOM 0 HA HIS A 54 8.487 -2.230 0.883 1.00 0.40 H new ATOM 0 HB2 HIS A 54 6.348 -2.317 -1.275 1.00 0.42 H new ATOM 0 HB3 HIS A 54 7.410 -3.649 -0.863 1.00 0.42 H new ATOM 0 HD1 HIS A 54 6.771 -5.110 1.180 1.00 0.43 H new ATOM 0 HD2 HIS A 54 4.439 -1.654 0.740 1.00 0.36 H new ATOM 0 HE1 HIS A 54 4.807 -5.313 2.804 1.00 0.41 H new ATOM 379 N THR A 55 8.949 -0.235 -1.545 1.00 0.52 N ATOM 380 CA THR A 55 9.941 0.191 -2.520 1.00 0.70 C ATOM 381 C THR A 55 11.312 0.268 -1.848 1.00 0.93 C ATOM 382 O THR A 55 12.346 0.003 -2.466 1.00 1.29 O ATOM 383 CB THR A 55 9.586 1.556 -3.146 1.00 0.88 C ATOM 384 OG1 THR A 55 8.235 1.536 -3.631 1.00 1.18 O ATOM 385 CG2 THR A 55 10.528 1.879 -4.295 1.00 1.63 C ATOM 0 H THR A 55 8.277 0.484 -1.277 1.00 0.52 H new ATOM 0 HA THR A 55 9.958 -0.543 -3.325 1.00 0.70 H new ATOM 0 HB THR A 55 9.688 2.322 -2.378 1.00 0.88 H new ATOM 0 HG1 THR A 55 8.016 2.406 -4.025 1.00 1.18 H new ATOM 0 HG21 THR A 55 10.262 2.845 -4.723 1.00 1.63 H new ATOM 0 HG22 THR A 55 11.553 1.916 -3.926 1.00 1.63 H new ATOM 0 HG23 THR A 55 10.446 1.108 -5.061 1.00 1.63 H new ATOM 393 N GLY A 56 11.306 0.618 -0.571 1.00 1.02 N ATOM 394 CA GLY A 56 12.520 0.580 0.216 1.00 1.44 C ATOM 395 C GLY A 56 12.632 -0.733 0.963 1.00 1.76 C ATOM 396 O GLY A 56 12.628 -1.800 0.348 1.00 2.33 O ATOM 0 H GLY A 56 10.478 0.929 -0.064 1.00 1.02 H new ATOM 0 HA2 GLY A 56 13.385 0.709 -0.434 1.00 1.44 H new ATOM 0 HA3 GLY A 56 12.527 1.409 0.924 1.00 1.44 H new ATOM 400 N GLU A 57 12.711 -0.668 2.279 1.00 2.20 N ATOM 401 CA GLU A 57 12.714 -1.869 3.100 1.00 2.95 C ATOM 402 C GLU A 57 11.694 -1.729 4.220 1.00 3.88 C ATOM 403 O GLU A 57 11.242 -0.622 4.519 1.00 4.16 O ATOM 404 CB GLU A 57 14.112 -2.147 3.661 1.00 3.08 C ATOM 405 CG GLU A 57 14.678 -1.022 4.505 1.00 3.47 C ATOM 406 CD GLU A 57 16.099 -1.295 4.951 1.00 3.95 C ATOM 407 OE1 GLU A 57 16.299 -2.160 5.830 1.00 4.44 O ATOM 408 OE2 GLU A 57 17.029 -0.647 4.425 1.00 4.20 O ATOM 0 H GLU A 57 12.774 0.204 2.805 1.00 2.20 H new ATOM 0 HA GLU A 57 12.436 -2.720 2.478 1.00 2.95 H new ATOM 0 HB2 GLU A 57 14.076 -3.055 4.263 1.00 3.08 H new ATOM 0 HB3 GLU A 57 14.792 -2.341 2.832 1.00 3.08 H new ATOM 0 HG2 GLU A 57 14.651 -0.094 3.934 1.00 3.47 H new ATOM 0 HG3 GLU A 57 14.047 -0.876 5.381 1.00 3.47 H new ATOM 415 N LYS A 58 11.309 -2.841 4.821 1.00 4.76 N ATOM 416 CA LYS A 58 10.323 -2.812 5.883 1.00 5.91 C ATOM 417 C LYS A 58 11.007 -2.544 7.220 1.00 6.41 C ATOM 418 O LYS A 58 11.077 -1.368 7.629 1.00 6.49 O ATOM 419 CB LYS A 58 9.550 -4.129 5.943 1.00 6.82 C ATOM 420 CG LYS A 58 8.198 -4.001 6.619 1.00 7.15 C ATOM 421 CD LYS A 58 7.644 -5.355 7.018 1.00 8.13 C ATOM 422 CE LYS A 58 8.403 -5.942 8.199 1.00 8.58 C ATOM 423 NZ LYS A 58 8.240 -5.114 9.424 1.00 8.74 N ATOM 0 H LYS A 58 11.663 -3.770 4.592 1.00 4.76 H new ATOM 0 HA LYS A 58 9.615 -2.010 5.675 1.00 5.91 H new ATOM 0 HB2 LYS A 58 9.408 -4.505 4.930 1.00 6.82 H new ATOM 0 HB3 LYS A 58 10.147 -4.869 6.477 1.00 6.82 H new ATOM 0 HG2 LYS A 58 8.291 -3.370 7.503 1.00 7.15 H new ATOM 0 HG3 LYS A 58 7.499 -3.505 5.945 1.00 7.15 H new ATOM 0 HD2 LYS A 58 6.589 -5.256 7.275 1.00 8.13 H new ATOM 0 HD3 LYS A 58 7.703 -6.038 6.170 1.00 8.13 H new ATOM 0 HE2 LYS A 58 8.047 -6.954 8.394 1.00 8.58 H new ATOM 0 HE3 LYS A 58 9.461 -6.019 7.950 1.00 8.58 H new ATOM 0 HZ1 LYS A 58 7.929 -5.717 10.212 1.00 8.74 H new ATOM 0 HZ2 LYS A 58 9.149 -4.669 9.666 1.00 8.74 H new ATOM 0 HZ3 LYS A 58 7.528 -4.375 9.252 1.00 8.74 H new TER 437 LYS A 58 HETATM 438 ZN ZN A 101 2.217 -3.540 2.164 1.00 0.30 ZN