USER MOD reduce.3.24.130724 H: found=0, std=0, add=218, rem=0, adj=8 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+ -169:sc= 0 (180deg=-0.118) USER MOD Single : A 32 CYS SG : rot -74:sc= -0.126 USER MOD Single : A 33 GLN : amide:sc= -1.4! K(o=-1.4!,f=-0.02) USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 39 LYS NZ :NH3+ -166:sc= -0.0209 (180deg=-0.201) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc= -6.14! K(o=-6.1!,f=-1.1) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot -170:sc= -0.239 USER MOD Single : A 53 GLN : amide:sc= -0.384 X(o=-0.38,f=-0.33) USER MOD Single : A 55 THR OG1 : rot 20:sc= 1.16 USER MOD Single : A 58 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.1) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 30 -13.572 -1.707 -7.611 1.00 3.38 N ATOM 2 CA LYS A 30 -13.211 -2.767 -6.649 1.00 2.96 C ATOM 3 C LYS A 30 -11.967 -2.375 -5.857 1.00 2.48 C ATOM 4 O LYS A 30 -10.948 -1.997 -6.435 1.00 2.40 O ATOM 5 CB LYS A 30 -12.990 -4.103 -7.372 1.00 3.09 C ATOM 6 CG LYS A 30 -12.003 -4.048 -8.529 1.00 3.28 C ATOM 7 CD LYS A 30 -11.735 -5.436 -9.085 1.00 3.55 C ATOM 8 CE LYS A 30 -10.819 -5.395 -10.296 1.00 4.06 C ATOM 9 NZ LYS A 30 -11.464 -4.734 -11.465 1.00 4.57 N ATOM 0 HA LYS A 30 -14.039 -2.888 -5.950 1.00 2.96 H new ATOM 0 HB2 LYS A 30 -12.638 -4.838 -6.648 1.00 3.09 H new ATOM 0 HB3 LYS A 30 -13.949 -4.459 -7.748 1.00 3.09 H new ATOM 0 HG2 LYS A 30 -12.397 -3.407 -9.317 1.00 3.28 H new ATOM 0 HG3 LYS A 30 -11.068 -3.601 -8.192 1.00 3.28 H new ATOM 0 HD2 LYS A 30 -11.285 -6.056 -8.310 1.00 3.55 H new ATOM 0 HD3 LYS A 30 -12.680 -5.905 -9.360 1.00 3.55 H new ATOM 0 HE2 LYS A 30 -9.903 -4.863 -10.039 1.00 4.06 H new ATOM 0 HE3 LYS A 30 -10.532 -6.411 -10.567 1.00 4.06 H new ATOM 0 HZ1 LYS A 30 -10.886 -4.891 -12.315 1.00 4.57 H new ATOM 0 HZ2 LYS A 30 -12.412 -5.136 -11.612 1.00 4.57 H new ATOM 0 HZ3 LYS A 30 -11.545 -3.713 -11.285 1.00 4.57 H new ATOM 23 N PRO A 31 -12.046 -2.435 -4.518 1.00 2.31 N ATOM 24 CA PRO A 31 -10.915 -2.124 -3.636 1.00 1.94 C ATOM 25 C PRO A 31 -9.799 -3.157 -3.754 1.00 1.54 C ATOM 26 O PRO A 31 -10.052 -4.367 -3.761 1.00 1.63 O ATOM 27 CB PRO A 31 -11.524 -2.152 -2.224 1.00 2.13 C ATOM 28 CG PRO A 31 -13.003 -2.140 -2.425 1.00 2.69 C ATOM 29 CD PRO A 31 -13.243 -2.805 -3.749 1.00 2.66 C ATOM 0 HA PRO A 31 -10.457 -1.168 -3.889 1.00 1.94 H new ATOM 0 HB2 PRO A 31 -11.210 -3.042 -1.679 1.00 2.13 H new ATOM 0 HB3 PRO A 31 -11.201 -1.290 -1.640 1.00 2.13 H new ATOM 0 HG2 PRO A 31 -13.511 -2.674 -1.622 1.00 2.69 H new ATOM 0 HG3 PRO A 31 -13.389 -1.121 -2.424 1.00 2.69 H new ATOM 0 HD2 PRO A 31 -13.341 -3.886 -3.647 1.00 2.66 H new ATOM 0 HD3 PRO A 31 -14.156 -2.445 -4.223 1.00 2.66 H new ATOM 37 N CYS A 32 -8.570 -2.680 -3.855 1.00 1.28 N ATOM 38 CA CYS A 32 -7.424 -3.557 -4.013 1.00 1.03 C ATOM 39 C CYS A 32 -6.553 -3.508 -2.759 1.00 0.73 C ATOM 40 O CYS A 32 -6.770 -2.678 -1.873 1.00 0.77 O ATOM 41 CB CYS A 32 -6.616 -3.147 -5.249 1.00 1.23 C ATOM 42 SG CYS A 32 -5.359 -4.349 -5.754 1.00 2.13 S ATOM 0 H CYS A 32 -8.341 -1.686 -3.830 1.00 1.28 H new ATOM 0 HA CYS A 32 -7.773 -4.580 -4.153 1.00 1.03 H new ATOM 0 HB2 CYS A 32 -7.303 -2.987 -6.080 1.00 1.23 H new ATOM 0 HB3 CYS A 32 -6.129 -2.192 -5.049 1.00 1.23 H new ATOM 0 HG CYS A 32 -4.359 -4.306 -4.924 1.00 2.13 H new ATOM 48 N GLN A 33 -5.583 -4.403 -2.689 1.00 0.59 N ATOM 49 CA GLN A 33 -4.690 -4.490 -1.545 1.00 0.41 C ATOM 50 C GLN A 33 -3.302 -4.001 -1.925 1.00 0.31 C ATOM 51 O GLN A 33 -3.022 -3.765 -3.101 1.00 0.38 O ATOM 52 CB GLN A 33 -4.585 -5.939 -1.063 1.00 0.55 C ATOM 53 CG GLN A 33 -5.906 -6.562 -0.656 1.00 0.81 C ATOM 54 CD GLN A 33 -5.782 -8.042 -0.336 1.00 1.41 C ATOM 55 OE1 GLN A 33 -6.516 -8.571 0.498 1.00 2.06 O ATOM 56 NE2 GLN A 33 -4.860 -8.721 -1.001 1.00 2.12 N ATOM 0 H GLN A 33 -5.392 -5.088 -3.420 1.00 0.59 H new ATOM 0 HA GLN A 33 -5.096 -3.866 -0.748 1.00 0.41 H new ATOM 0 HB2 GLN A 33 -4.142 -6.542 -1.856 1.00 0.55 H new ATOM 0 HB3 GLN A 33 -3.902 -5.978 -0.214 1.00 0.55 H new ATOM 0 HG2 GLN A 33 -6.297 -6.037 0.216 1.00 0.81 H new ATOM 0 HG3 GLN A 33 -6.630 -6.428 -1.460 1.00 0.81 H new ATOM 0 HE21 GLN A 33 -4.271 -8.246 -1.685 1.00 2.12 H new ATOM 0 HE22 GLN A 33 -4.739 -9.719 -0.829 1.00 2.12 H new ATOM 65 N CYS A 34 -2.447 -3.836 -0.923 1.00 0.22 N ATOM 66 CA CYS A 34 -1.034 -3.590 -1.153 1.00 0.19 C ATOM 67 C CYS A 34 -0.479 -4.714 -2.019 1.00 0.20 C ATOM 68 O CYS A 34 -0.304 -5.835 -1.539 1.00 0.21 O ATOM 69 CB CYS A 34 -0.299 -3.547 0.191 1.00 0.18 C ATOM 70 SG CYS A 34 1.499 -3.324 0.101 1.00 0.30 S ATOM 0 H CYS A 34 -2.713 -3.869 0.061 1.00 0.22 H new ATOM 0 HA CYS A 34 -0.894 -2.635 -1.660 1.00 0.19 H new ATOM 0 HB2 CYS A 34 -0.717 -2.736 0.787 1.00 0.18 H new ATOM 0 HB3 CYS A 34 -0.505 -4.474 0.726 1.00 0.18 H new ATOM 75 N VAL A 35 -0.207 -4.411 -3.284 1.00 0.28 N ATOM 76 CA VAL A 35 0.207 -5.422 -4.263 1.00 0.33 C ATOM 77 C VAL A 35 1.504 -6.132 -3.866 1.00 0.28 C ATOM 78 O VAL A 35 1.942 -7.058 -4.542 1.00 0.37 O ATOM 79 CB VAL A 35 0.381 -4.803 -5.668 1.00 0.48 C ATOM 80 CG1 VAL A 35 -0.940 -4.241 -6.177 1.00 1.36 C ATOM 81 CG2 VAL A 35 1.459 -3.725 -5.654 1.00 1.55 C ATOM 0 H VAL A 35 -0.265 -3.466 -3.662 1.00 0.28 H new ATOM 0 HA VAL A 35 -0.593 -6.162 -4.284 1.00 0.33 H new ATOM 0 HB VAL A 35 0.699 -5.591 -6.350 1.00 0.48 H new ATOM 0 HG11 VAL A 35 -0.795 -3.810 -7.168 1.00 1.36 H new ATOM 0 HG12 VAL A 35 -1.678 -5.041 -6.234 1.00 1.36 H new ATOM 0 HG13 VAL A 35 -1.294 -3.469 -5.494 1.00 1.36 H new ATOM 0 HG21 VAL A 35 1.565 -3.303 -6.653 1.00 1.55 H new ATOM 0 HG22 VAL A 35 1.177 -2.937 -4.955 1.00 1.55 H new ATOM 0 HG23 VAL A 35 2.407 -4.163 -5.343 1.00 1.55 H new ATOM 91 N MET A 36 2.108 -5.699 -2.772 1.00 0.24 N ATOM 92 CA MET A 36 3.345 -6.294 -2.309 1.00 0.27 C ATOM 93 C MET A 36 3.099 -7.293 -1.179 1.00 0.24 C ATOM 94 O MET A 36 3.657 -8.389 -1.194 1.00 0.34 O ATOM 95 CB MET A 36 4.316 -5.210 -1.854 1.00 0.34 C ATOM 96 CG MET A 36 4.780 -4.293 -2.974 1.00 0.86 C ATOM 97 SD MET A 36 5.659 -5.180 -4.275 1.00 1.19 S ATOM 98 CE MET A 36 6.083 -3.826 -5.370 1.00 2.01 C ATOM 0 H MET A 36 1.760 -4.937 -2.190 1.00 0.24 H new ATOM 0 HA MET A 36 3.785 -6.838 -3.145 1.00 0.27 H new ATOM 0 HB2 MET A 36 3.839 -4.610 -1.080 1.00 0.34 H new ATOM 0 HB3 MET A 36 5.187 -5.683 -1.400 1.00 0.34 H new ATOM 0 HG2 MET A 36 3.917 -3.785 -3.404 1.00 0.86 H new ATOM 0 HG3 MET A 36 5.430 -3.522 -2.562 1.00 0.86 H new ATOM 0 HE1 MET A 36 6.633 -4.211 -6.229 1.00 2.01 H new ATOM 0 HE2 MET A 36 5.172 -3.336 -5.713 1.00 2.01 H new ATOM 0 HE3 MET A 36 6.703 -3.106 -4.835 1.00 2.01 H new ATOM 108 N CYS A 37 2.263 -6.933 -0.202 1.00 0.16 N ATOM 109 CA CYS A 37 2.086 -7.804 0.960 1.00 0.17 C ATOM 110 C CYS A 37 0.635 -8.265 1.134 1.00 0.18 C ATOM 111 O CYS A 37 0.377 -9.295 1.760 1.00 0.36 O ATOM 112 CB CYS A 37 2.595 -7.116 2.232 1.00 0.21 C ATOM 113 SG CYS A 37 1.565 -5.762 2.836 1.00 0.23 S ATOM 0 H CYS A 37 1.715 -6.073 -0.190 1.00 0.16 H new ATOM 0 HA CYS A 37 2.681 -8.699 0.781 1.00 0.17 H new ATOM 0 HB2 CYS A 37 2.684 -7.864 3.020 1.00 0.21 H new ATOM 0 HB3 CYS A 37 3.598 -6.732 2.042 1.00 0.21 H new ATOM 118 N GLY A 38 -0.305 -7.514 0.580 1.00 0.14 N ATOM 119 CA GLY A 38 -1.706 -7.889 0.670 1.00 0.22 C ATOM 120 C GLY A 38 -2.477 -7.097 1.714 1.00 0.27 C ATOM 121 O GLY A 38 -3.683 -7.272 1.852 1.00 0.42 O ATOM 0 H GLY A 38 -0.125 -6.650 0.069 1.00 0.14 H new ATOM 0 HA2 GLY A 38 -2.176 -7.747 -0.303 1.00 0.22 H new ATOM 0 HA3 GLY A 38 -1.776 -8.951 0.906 1.00 0.22 H new ATOM 125 N LYS A 39 -1.785 -6.243 2.466 1.00 0.25 N ATOM 126 CA LYS A 39 -2.435 -5.373 3.428 1.00 0.33 C ATOM 127 C LYS A 39 -3.490 -4.508 2.741 1.00 0.21 C ATOM 128 O LYS A 39 -3.196 -3.818 1.763 1.00 0.25 O ATOM 129 CB LYS A 39 -1.388 -4.492 4.093 1.00 0.53 C ATOM 130 CG LYS A 39 -1.760 -4.054 5.487 1.00 1.04 C ATOM 131 CD LYS A 39 -1.911 -5.255 6.399 1.00 1.29 C ATOM 132 CE LYS A 39 -2.097 -4.843 7.848 1.00 1.88 C ATOM 133 NZ LYS A 39 -0.894 -4.179 8.414 1.00 2.21 N ATOM 0 H LYS A 39 -0.771 -6.139 2.423 1.00 0.25 H new ATOM 0 HA LYS A 39 -2.932 -5.982 4.183 1.00 0.33 H new ATOM 0 HB2 LYS A 39 -0.443 -5.033 4.132 1.00 0.53 H new ATOM 0 HB3 LYS A 39 -1.224 -3.609 3.476 1.00 0.53 H new ATOM 0 HG2 LYS A 39 -0.995 -3.385 5.881 1.00 1.04 H new ATOM 0 HG3 LYS A 39 -2.693 -3.491 5.461 1.00 1.04 H new ATOM 0 HD2 LYS A 39 -2.766 -5.850 6.078 1.00 1.29 H new ATOM 0 HD3 LYS A 39 -1.030 -5.890 6.312 1.00 1.29 H new ATOM 0 HE2 LYS A 39 -2.949 -4.167 7.923 1.00 1.88 H new ATOM 0 HE3 LYS A 39 -2.335 -5.724 8.444 1.00 1.88 H new ATOM 0 HZ1 LYS A 39 -0.978 -4.132 9.450 1.00 2.21 H new ATOM 0 HZ2 LYS A 39 -0.045 -4.723 8.160 1.00 2.21 H new ATOM 0 HZ3 LYS A 39 -0.816 -3.216 8.029 1.00 2.21 H new ATOM 147 N ALA A 40 -4.712 -4.559 3.246 1.00 0.25 N ATOM 148 CA ALA A 40 -5.814 -3.832 2.639 1.00 0.28 C ATOM 149 C ALA A 40 -6.209 -2.623 3.474 1.00 0.26 C ATOM 150 O ALA A 40 -6.169 -2.666 4.707 1.00 0.48 O ATOM 151 CB ALA A 40 -7.012 -4.749 2.456 1.00 0.49 C ATOM 0 H ALA A 40 -4.965 -5.097 4.075 1.00 0.25 H new ATOM 0 HA ALA A 40 -5.480 -3.476 1.664 1.00 0.28 H new ATOM 0 HB1 ALA A 40 -7.831 -4.192 2.000 1.00 0.49 H new ATOM 0 HB2 ALA A 40 -6.737 -5.583 1.810 1.00 0.49 H new ATOM 0 HB3 ALA A 40 -7.329 -5.131 3.426 1.00 0.49 H new ATOM 157 N PHE A 41 -6.587 -1.550 2.797 1.00 0.28 N ATOM 158 CA PHE A 41 -7.067 -0.342 3.454 1.00 0.34 C ATOM 159 C PHE A 41 -8.295 0.178 2.724 1.00 0.42 C ATOM 160 O PHE A 41 -8.466 -0.070 1.533 1.00 0.52 O ATOM 161 CB PHE A 41 -5.981 0.737 3.476 1.00 0.40 C ATOM 162 CG PHE A 41 -4.846 0.434 4.410 1.00 0.36 C ATOM 163 CD1 PHE A 41 -4.982 0.631 5.771 1.00 0.54 C ATOM 164 CD2 PHE A 41 -3.639 -0.043 3.923 1.00 0.32 C ATOM 165 CE1 PHE A 41 -3.942 0.354 6.634 1.00 0.61 C ATOM 166 CE2 PHE A 41 -2.595 -0.321 4.782 1.00 0.36 C ATOM 167 CZ PHE A 41 -2.744 -0.131 6.133 1.00 0.48 C ATOM 0 H PHE A 41 -6.570 -1.491 1.779 1.00 0.28 H new ATOM 0 HA PHE A 41 -7.327 -0.586 4.484 1.00 0.34 H new ATOM 0 HB2 PHE A 41 -5.586 0.863 2.468 1.00 0.40 H new ATOM 0 HB3 PHE A 41 -6.432 1.687 3.763 1.00 0.40 H new ATOM 0 HD1 PHE A 41 -5.915 1.007 6.164 1.00 0.54 H new ATOM 0 HD2 PHE A 41 -3.514 -0.199 2.862 1.00 0.32 H new ATOM 0 HE1 PHE A 41 -4.061 0.514 7.695 1.00 0.61 H new ATOM 0 HE2 PHE A 41 -1.658 -0.689 4.390 1.00 0.36 H new ATOM 0 HZ PHE A 41 -1.929 -0.359 6.805 1.00 0.48 H new ATOM 177 N THR A 42 -9.144 0.895 3.446 1.00 0.50 N ATOM 178 CA THR A 42 -10.381 1.419 2.887 1.00 0.60 C ATOM 179 C THR A 42 -10.113 2.710 2.116 1.00 0.49 C ATOM 180 O THR A 42 -10.921 3.142 1.291 1.00 0.57 O ATOM 181 CB THR A 42 -11.403 1.689 4.009 1.00 0.79 C ATOM 182 OG1 THR A 42 -11.372 0.609 4.956 1.00 1.26 O ATOM 183 CG2 THR A 42 -12.810 1.834 3.448 1.00 1.72 C ATOM 0 H THR A 42 -8.996 1.128 4.428 1.00 0.50 H new ATOM 0 HA THR A 42 -10.789 0.675 2.203 1.00 0.60 H new ATOM 0 HB THR A 42 -11.133 2.624 4.501 1.00 0.79 H new ATOM 0 HG1 THR A 42 -12.020 0.781 5.670 1.00 1.26 H new ATOM 0 HG21 THR A 42 -13.509 2.024 4.263 1.00 1.72 H new ATOM 0 HG22 THR A 42 -12.837 2.667 2.745 1.00 1.72 H new ATOM 0 HG23 THR A 42 -13.093 0.916 2.934 1.00 1.72 H new ATOM 191 N GLN A 43 -8.978 3.325 2.402 1.00 0.40 N ATOM 192 CA GLN A 43 -8.574 4.535 1.710 1.00 0.35 C ATOM 193 C GLN A 43 -7.374 4.243 0.813 1.00 0.27 C ATOM 194 O GLN A 43 -6.310 3.833 1.281 1.00 0.22 O ATOM 195 CB GLN A 43 -8.243 5.632 2.721 1.00 0.42 C ATOM 196 CG GLN A 43 -9.330 5.864 3.769 1.00 1.19 C ATOM 197 CD GLN A 43 -10.608 6.492 3.221 1.00 1.72 C ATOM 198 OE1 GLN A 43 -11.299 7.222 3.930 1.00 2.23 O ATOM 199 NE2 GLN A 43 -10.945 6.210 1.974 1.00 2.49 N ATOM 0 H GLN A 43 -8.319 3.004 3.111 1.00 0.40 H new ATOM 0 HA GLN A 43 -9.396 4.884 1.085 1.00 0.35 H new ATOM 0 HB2 GLN A 43 -7.313 5.375 3.228 1.00 0.42 H new ATOM 0 HB3 GLN A 43 -8.066 6.564 2.184 1.00 0.42 H new ATOM 0 HG2 GLN A 43 -9.579 4.910 4.235 1.00 1.19 H new ATOM 0 HG3 GLN A 43 -8.931 6.507 4.553 1.00 1.19 H new ATOM 0 HE21 GLN A 43 -10.351 5.601 1.411 1.00 2.49 H new ATOM 0 HE22 GLN A 43 -11.799 6.601 1.575 1.00 2.49 H new ATOM 208 N ALA A 44 -7.573 4.473 -0.482 1.00 0.33 N ATOM 209 CA ALA A 44 -6.623 4.077 -1.517 1.00 0.33 C ATOM 210 C ALA A 44 -5.268 4.740 -1.366 1.00 0.22 C ATOM 211 O ALA A 44 -4.246 4.073 -1.473 1.00 0.21 O ATOM 212 CB ALA A 44 -7.198 4.372 -2.895 1.00 0.50 C ATOM 0 H ALA A 44 -8.403 4.942 -0.845 1.00 0.33 H new ATOM 0 HA ALA A 44 -6.463 3.005 -1.402 1.00 0.33 H new ATOM 0 HB1 ALA A 44 -6.481 4.073 -3.660 1.00 0.50 H new ATOM 0 HB2 ALA A 44 -8.125 3.815 -3.029 1.00 0.50 H new ATOM 0 HB3 ALA A 44 -7.400 5.439 -2.984 1.00 0.50 H new ATOM 218 N SER A 45 -5.236 6.035 -1.111 1.00 0.25 N ATOM 219 CA SER A 45 -3.964 6.740 -1.101 1.00 0.26 C ATOM 220 C SER A 45 -3.238 6.555 0.219 1.00 0.22 C ATOM 221 O SER A 45 -2.023 6.758 0.303 1.00 0.28 O ATOM 222 CB SER A 45 -4.148 8.224 -1.422 1.00 0.43 C ATOM 223 OG SER A 45 -5.053 8.839 -0.521 1.00 1.29 O ATOM 0 H SER A 45 -6.054 6.611 -0.912 1.00 0.25 H new ATOM 0 HA SER A 45 -3.344 6.304 -1.884 1.00 0.26 H new ATOM 0 HB2 SER A 45 -3.184 8.730 -1.374 1.00 0.43 H new ATOM 0 HB3 SER A 45 -4.516 8.334 -2.442 1.00 0.43 H new ATOM 0 HG SER A 45 -5.149 9.787 -0.750 1.00 1.29 H new ATOM 229 N SER A 46 -3.971 6.170 1.247 1.00 0.23 N ATOM 230 CA SER A 46 -3.346 5.716 2.469 1.00 0.29 C ATOM 231 C SER A 46 -2.537 4.470 2.143 1.00 0.24 C ATOM 232 O SER A 46 -1.379 4.326 2.543 1.00 0.33 O ATOM 233 CB SER A 46 -4.409 5.413 3.523 1.00 0.37 C ATOM 234 OG SER A 46 -5.259 6.532 3.712 1.00 1.13 O ATOM 0 H SER A 46 -4.991 6.163 1.258 1.00 0.23 H new ATOM 0 HA SER A 46 -2.692 6.488 2.874 1.00 0.29 H new ATOM 0 HB2 SER A 46 -4.999 4.550 3.215 1.00 0.37 H new ATOM 0 HB3 SER A 46 -3.929 5.151 4.466 1.00 0.37 H new ATOM 0 HG SER A 46 -5.830 6.381 4.494 1.00 1.13 H new ATOM 240 N LEU A 47 -3.151 3.601 1.346 1.00 0.16 N ATOM 241 CA LEU A 47 -2.502 2.389 0.889 1.00 0.23 C ATOM 242 C LEU A 47 -1.334 2.704 -0.027 1.00 0.21 C ATOM 243 O LEU A 47 -0.326 2.013 0.002 1.00 0.20 O ATOM 244 CB LEU A 47 -3.474 1.500 0.128 1.00 0.30 C ATOM 245 CG LEU A 47 -2.865 0.162 -0.304 1.00 0.50 C ATOM 246 CD1 LEU A 47 -2.407 -0.628 0.908 1.00 1.23 C ATOM 247 CD2 LEU A 47 -3.839 -0.663 -1.116 1.00 0.94 C ATOM 0 H LEU A 47 -4.105 3.720 1.004 1.00 0.16 H new ATOM 0 HA LEU A 47 -2.144 1.870 1.778 1.00 0.23 H new ATOM 0 HB2 LEU A 47 -4.346 1.309 0.754 1.00 0.30 H new ATOM 0 HB3 LEU A 47 -3.826 2.032 -0.755 1.00 0.30 H new ATOM 0 HG LEU A 47 -2.006 0.386 -0.936 1.00 0.50 H new ATOM 0 HD11 LEU A 47 -1.977 -1.576 0.583 1.00 1.23 H new ATOM 0 HD12 LEU A 47 -1.656 -0.056 1.452 1.00 1.23 H new ATOM 0 HD13 LEU A 47 -3.259 -0.821 1.560 1.00 1.23 H new ATOM 0 HD21 LEU A 47 -3.369 -1.604 -1.403 1.00 0.94 H new ATOM 0 HD22 LEU A 47 -4.727 -0.869 -0.519 1.00 0.94 H new ATOM 0 HD23 LEU A 47 -4.124 -0.112 -2.012 1.00 0.94 H new ATOM 259 N ILE A 48 -1.486 3.722 -0.862 1.00 0.24 N ATOM 260 CA ILE A 48 -0.423 4.108 -1.783 1.00 0.26 C ATOM 261 C ILE A 48 0.850 4.437 -1.019 1.00 0.24 C ATOM 262 O ILE A 48 1.939 3.999 -1.388 1.00 0.24 O ATOM 263 CB ILE A 48 -0.819 5.313 -2.658 1.00 0.32 C ATOM 264 CG1 ILE A 48 -2.156 5.044 -3.362 1.00 0.35 C ATOM 265 CG2 ILE A 48 0.271 5.607 -3.681 1.00 0.39 C ATOM 266 CD1 ILE A 48 -2.154 3.813 -4.245 1.00 0.89 C ATOM 0 H ILE A 48 -2.329 4.293 -0.922 1.00 0.24 H new ATOM 0 HA ILE A 48 -0.250 3.256 -2.440 1.00 0.26 H new ATOM 0 HB ILE A 48 -0.935 6.186 -2.016 1.00 0.32 H new ATOM 0 HG12 ILE A 48 -2.936 4.936 -2.608 1.00 0.35 H new ATOM 0 HG13 ILE A 48 -2.416 5.912 -3.968 1.00 0.35 H new ATOM 0 HG21 ILE A 48 -0.024 6.461 -4.291 1.00 0.39 H new ATOM 0 HG22 ILE A 48 1.203 5.835 -3.164 1.00 0.39 H new ATOM 0 HG23 ILE A 48 0.414 4.736 -4.320 1.00 0.39 H new ATOM 0 HD11 ILE A 48 -3.135 3.694 -4.705 1.00 0.89 H new ATOM 0 HD12 ILE A 48 -1.399 3.925 -5.023 1.00 0.89 H new ATOM 0 HD13 ILE A 48 -1.927 2.933 -3.643 1.00 0.89 H new ATOM 278 N ALA A 49 0.706 5.190 0.062 1.00 0.26 N ATOM 279 CA ALA A 49 1.843 5.503 0.910 1.00 0.29 C ATOM 280 C ALA A 49 2.410 4.215 1.498 1.00 0.23 C ATOM 281 O ALA A 49 3.625 3.999 1.525 1.00 0.24 O ATOM 282 CB ALA A 49 1.438 6.471 2.013 1.00 0.36 C ATOM 0 H ALA A 49 -0.180 5.592 0.369 1.00 0.26 H new ATOM 0 HA ALA A 49 2.614 5.986 0.310 1.00 0.29 H new ATOM 0 HB1 ALA A 49 2.303 6.693 2.638 1.00 0.36 H new ATOM 0 HB2 ALA A 49 1.065 7.394 1.568 1.00 0.36 H new ATOM 0 HB3 ALA A 49 0.656 6.020 2.624 1.00 0.36 H new ATOM 288 N HIS A 50 1.501 3.353 1.935 1.00 0.20 N ATOM 289 CA HIS A 50 1.849 2.042 2.466 1.00 0.17 C ATOM 290 C HIS A 50 2.610 1.203 1.434 1.00 0.13 C ATOM 291 O HIS A 50 3.668 0.660 1.731 1.00 0.15 O ATOM 292 CB HIS A 50 0.569 1.315 2.913 1.00 0.19 C ATOM 293 CG HIS A 50 0.748 -0.142 3.232 1.00 0.23 C ATOM 294 ND1 HIS A 50 0.774 -0.658 4.508 1.00 0.34 N ATOM 295 CD2 HIS A 50 0.898 -1.204 2.399 1.00 0.25 C ATOM 296 CE1 HIS A 50 0.937 -1.980 4.415 1.00 0.37 C ATOM 297 NE2 HIS A 50 1.022 -2.369 3.151 1.00 0.32 N ATOM 0 H HIS A 50 0.499 3.544 1.931 1.00 0.20 H new ATOM 0 HA HIS A 50 2.508 2.180 3.323 1.00 0.17 H new ATOM 0 HB2 HIS A 50 0.171 1.819 3.794 1.00 0.19 H new ATOM 0 HB3 HIS A 50 -0.179 1.411 2.126 1.00 0.19 H new ATOM 0 HD1 HIS A 50 0.684 -0.124 5.373 1.00 0.34 H new ATOM 0 HD2 HIS A 50 0.918 -1.153 1.320 1.00 0.25 H new ATOM 0 HE1 HIS A 50 0.993 -2.647 5.262 1.00 0.37 H new ATOM 305 N VAL A 51 2.066 1.087 0.227 1.00 0.13 N ATOM 306 CA VAL A 51 2.665 0.239 -0.796 1.00 0.14 C ATOM 307 C VAL A 51 4.039 0.769 -1.217 1.00 0.15 C ATOM 308 O VAL A 51 4.929 -0.005 -1.576 1.00 0.17 O ATOM 309 CB VAL A 51 1.735 0.080 -2.028 1.00 0.18 C ATOM 310 CG1 VAL A 51 1.815 1.275 -2.964 1.00 0.20 C ATOM 311 CG2 VAL A 51 2.035 -1.213 -2.768 1.00 0.20 C ATOM 0 H VAL A 51 1.215 1.567 -0.065 1.00 0.13 H new ATOM 0 HA VAL A 51 2.801 -0.749 -0.357 1.00 0.14 H new ATOM 0 HB VAL A 51 0.711 0.034 -1.656 1.00 0.18 H new ATOM 0 HG11 VAL A 51 1.147 1.119 -3.811 1.00 0.20 H new ATOM 0 HG12 VAL A 51 1.517 2.177 -2.429 1.00 0.20 H new ATOM 0 HG13 VAL A 51 2.838 1.387 -3.324 1.00 0.20 H new ATOM 0 HG21 VAL A 51 1.371 -1.303 -3.628 1.00 0.20 H new ATOM 0 HG22 VAL A 51 3.070 -1.205 -3.109 1.00 0.20 H new ATOM 0 HG23 VAL A 51 1.879 -2.060 -2.099 1.00 0.20 H new ATOM 321 N ARG A 52 4.219 2.085 -1.127 1.00 0.16 N ATOM 322 CA ARG A 52 5.495 2.711 -1.459 1.00 0.20 C ATOM 323 C ARG A 52 6.560 2.363 -0.419 1.00 0.18 C ATOM 324 O ARG A 52 7.757 2.486 -0.676 1.00 0.24 O ATOM 325 CB ARG A 52 5.325 4.232 -1.580 1.00 0.29 C ATOM 326 CG ARG A 52 6.638 5.003 -1.614 1.00 0.63 C ATOM 327 CD ARG A 52 6.432 6.464 -1.978 1.00 1.32 C ATOM 328 NE ARG A 52 6.412 6.673 -3.427 1.00 2.19 N ATOM 329 CZ ARG A 52 6.003 7.799 -4.010 1.00 3.12 C ATOM 330 NH1 ARG A 52 5.446 8.765 -3.286 1.00 3.46 N ATOM 331 NH2 ARG A 52 6.116 7.948 -5.325 1.00 4.10 N ATOM 0 H ARG A 52 3.496 2.738 -0.826 1.00 0.16 H new ATOM 0 HA ARG A 52 5.830 2.323 -2.421 1.00 0.20 H new ATOM 0 HB2 ARG A 52 4.763 4.453 -2.487 1.00 0.29 H new ATOM 0 HB3 ARG A 52 4.728 4.588 -0.740 1.00 0.29 H new ATOM 0 HG2 ARG A 52 7.122 4.937 -0.640 1.00 0.63 H new ATOM 0 HG3 ARG A 52 7.311 4.541 -2.336 1.00 0.63 H new ATOM 0 HD2 ARG A 52 5.494 6.815 -1.549 1.00 1.32 H new ATOM 0 HD3 ARG A 52 7.229 7.063 -1.537 1.00 1.32 H new ATOM 0 HE ARG A 52 6.730 5.911 -4.026 1.00 2.19 H new ATOM 0 HH11 ARG A 52 5.330 8.646 -2.280 1.00 3.46 H new ATOM 0 HH12 ARG A 52 5.134 9.625 -3.737 1.00 3.46 H new ATOM 0 HH21 ARG A 52 6.517 7.200 -5.891 1.00 4.10 H new ATOM 0 HH22 ARG A 52 5.802 8.811 -5.769 1.00 4.10 H new ATOM 345 N GLN A 53 6.124 1.898 0.745 1.00 0.18 N ATOM 346 CA GLN A 53 7.040 1.514 1.802 1.00 0.24 C ATOM 347 C GLN A 53 7.852 0.292 1.403 1.00 0.29 C ATOM 348 O GLN A 53 8.977 0.101 1.862 1.00 0.40 O ATOM 349 CB GLN A 53 6.276 1.233 3.079 1.00 0.33 C ATOM 350 CG GLN A 53 5.622 2.464 3.666 1.00 0.81 C ATOM 351 CD GLN A 53 6.559 3.654 3.735 1.00 1.20 C ATOM 352 OE1 GLN A 53 7.296 3.825 4.703 1.00 1.70 O ATOM 353 NE2 GLN A 53 6.519 4.497 2.716 1.00 1.91 N ATOM 0 H GLN A 53 5.138 1.779 0.978 1.00 0.18 H new ATOM 0 HA GLN A 53 7.728 2.342 1.971 1.00 0.24 H new ATOM 0 HB2 GLN A 53 5.510 0.483 2.879 1.00 0.33 H new ATOM 0 HB3 GLN A 53 6.957 0.805 3.815 1.00 0.33 H new ATOM 0 HG2 GLN A 53 4.751 2.728 3.066 1.00 0.81 H new ATOM 0 HG3 GLN A 53 5.260 2.234 4.668 1.00 0.81 H new ATOM 0 HE21 GLN A 53 5.893 4.319 1.931 1.00 1.91 H new ATOM 0 HE22 GLN A 53 7.114 5.325 2.716 1.00 1.91 H new ATOM 362 N HIS A 54 7.274 -0.532 0.535 1.00 0.29 N ATOM 363 CA HIS A 54 7.959 -1.721 0.044 1.00 0.40 C ATOM 364 C HIS A 54 8.989 -1.329 -1.008 1.00 0.49 C ATOM 365 O HIS A 54 9.895 -2.097 -1.331 1.00 0.63 O ATOM 366 CB HIS A 54 6.958 -2.728 -0.530 1.00 0.42 C ATOM 367 CG HIS A 54 6.027 -3.303 0.497 1.00 0.39 C ATOM 368 ND1 HIS A 54 6.087 -4.603 0.951 1.00 0.43 N ATOM 369 CD2 HIS A 54 4.985 -2.729 1.146 1.00 0.36 C ATOM 370 CE1 HIS A 54 5.099 -4.772 1.847 1.00 0.41 C ATOM 371 NE2 HIS A 54 4.402 -3.666 1.995 1.00 0.37 N ATOM 0 H HIS A 54 6.336 -0.398 0.158 1.00 0.29 H new ATOM 0 HA HIS A 54 8.472 -2.198 0.879 1.00 0.40 H new ATOM 0 HB2 HIS A 54 6.371 -2.240 -1.308 1.00 0.42 H new ATOM 0 HB3 HIS A 54 7.506 -3.541 -1.007 1.00 0.42 H new ATOM 0 HD1 HIS A 54 6.761 -5.311 0.659 1.00 0.43 H new ATOM 0 HD2 HIS A 54 4.659 -1.707 1.024 1.00 0.36 H new ATOM 0 HE1 HIS A 54 4.903 -5.693 2.375 1.00 0.41 H new ATOM 379 N THR A 55 8.837 -0.124 -1.538 1.00 0.52 N ATOM 380 CA THR A 55 9.833 0.461 -2.422 1.00 0.70 C ATOM 381 C THR A 55 10.620 1.521 -1.654 1.00 0.93 C ATOM 382 O THR A 55 11.095 2.507 -2.218 1.00 1.29 O ATOM 383 CB THR A 55 9.182 1.091 -3.677 1.00 0.88 C ATOM 384 OG1 THR A 55 8.140 2.002 -3.294 1.00 1.18 O ATOM 385 CG2 THR A 55 8.604 0.021 -4.595 1.00 1.63 C ATOM 0 H THR A 55 8.026 0.471 -1.369 1.00 0.52 H new ATOM 0 HA THR A 55 10.501 -0.330 -2.761 1.00 0.70 H new ATOM 0 HB THR A 55 9.960 1.631 -4.217 1.00 0.88 H new ATOM 0 HG1 THR A 55 8.264 2.266 -2.358 1.00 1.18 H new ATOM 0 HG21 THR A 55 8.154 0.495 -5.467 1.00 1.63 H new ATOM 0 HG22 THR A 55 9.400 -0.651 -4.917 1.00 1.63 H new ATOM 0 HG23 THR A 55 7.844 -0.547 -4.058 1.00 1.63 H new ATOM 393 N GLY A 56 10.727 1.304 -0.348 1.00 1.02 N ATOM 394 CA GLY A 56 11.363 2.258 0.533 1.00 1.44 C ATOM 395 C GLY A 56 12.866 2.217 0.472 1.00 1.76 C ATOM 396 O GLY A 56 13.462 1.846 -0.543 1.00 2.33 O ATOM 0 H GLY A 56 10.377 0.468 0.120 1.00 1.02 H new ATOM 0 HA2 GLY A 56 11.023 3.261 0.276 1.00 1.44 H new ATOM 0 HA3 GLY A 56 11.043 2.066 1.557 1.00 1.44 H new ATOM 400 N GLU A 57 13.475 2.585 1.574 1.00 2.20 N ATOM 401 CA GLU A 57 14.912 2.709 1.659 1.00 2.95 C ATOM 402 C GLU A 57 15.557 1.376 2.018 1.00 3.88 C ATOM 403 O GLU A 57 14.872 0.426 2.403 1.00 4.16 O ATOM 404 CB GLU A 57 15.247 3.765 2.701 1.00 3.08 C ATOM 405 CG GLU A 57 14.779 5.160 2.325 1.00 3.47 C ATOM 406 CD GLU A 57 15.174 5.544 0.917 1.00 3.95 C ATOM 407 OE1 GLU A 57 16.365 5.823 0.687 1.00 4.44 O ATOM 408 OE2 GLU A 57 14.295 5.556 0.033 1.00 4.20 O ATOM 0 H GLU A 57 12.986 2.808 2.441 1.00 2.20 H new ATOM 0 HA GLU A 57 15.307 3.009 0.688 1.00 2.95 H new ATOM 0 HB2 GLU A 57 14.794 3.483 3.651 1.00 3.08 H new ATOM 0 HB3 GLU A 57 16.326 3.782 2.855 1.00 3.08 H new ATOM 0 HG2 GLU A 57 13.695 5.214 2.422 1.00 3.47 H new ATOM 0 HG3 GLU A 57 15.198 5.882 3.026 1.00 3.47 H new ATOM 415 N LYS A 58 16.870 1.301 1.872 1.00 4.76 N ATOM 416 CA LYS A 58 17.606 0.095 2.211 1.00 5.91 C ATOM 417 C LYS A 58 18.169 0.202 3.621 1.00 6.41 C ATOM 418 O LYS A 58 19.278 0.750 3.782 1.00 6.49 O ATOM 419 CB LYS A 58 18.733 -0.149 1.205 1.00 6.82 C ATOM 420 CG LYS A 58 18.246 -0.358 -0.219 1.00 7.15 C ATOM 421 CD LYS A 58 19.401 -0.614 -1.175 1.00 8.13 C ATOM 422 CE LYS A 58 20.111 -1.923 -0.865 1.00 8.58 C ATOM 423 NZ LYS A 58 19.251 -3.105 -1.149 1.00 8.74 N ATOM 0 H LYS A 58 17.449 2.064 1.520 1.00 4.76 H new ATOM 0 HA LYS A 58 16.921 -0.752 2.170 1.00 5.91 H new ATOM 0 HB2 LYS A 58 19.416 0.700 1.225 1.00 6.82 H new ATOM 0 HB3 LYS A 58 19.303 -1.024 1.517 1.00 6.82 H new ATOM 0 HG2 LYS A 58 17.556 -1.201 -0.248 1.00 7.15 H new ATOM 0 HG3 LYS A 58 17.690 0.521 -0.546 1.00 7.15 H new ATOM 0 HD2 LYS A 58 19.027 -0.637 -2.199 1.00 8.13 H new ATOM 0 HD3 LYS A 58 20.113 0.209 -1.114 1.00 8.13 H new ATOM 0 HE2 LYS A 58 21.024 -1.989 -1.456 1.00 8.58 H new ATOM 0 HE3 LYS A 58 20.408 -1.935 0.184 1.00 8.58 H new ATOM 0 HZ1 LYS A 58 19.825 -3.971 -1.105 1.00 8.74 H new ATOM 0 HZ2 LYS A 58 18.489 -3.158 -0.443 1.00 8.74 H new ATOM 0 HZ3 LYS A 58 18.837 -3.013 -2.098 1.00 8.74 H new TER 437 LYS A 58 HETATM 438 ZN ZN A 101 2.397 -3.694 2.200 1.00 0.30 ZN