USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 336 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 30 THR OG1 : rot -85:sc= -1.37! USER MOD Set 1.2: A 33 ASN : amide:sc= -13.8! C(o=-15!,f=-8.7!) USER MOD Single : A 1 GLY N :NH3+ -115:sc= 0.0648 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 GLN : amide:sc= -0.502 K(o=-0.5,f=0) USER MOD Single : A 9 THR OG1 : rot -9:sc= 0.839 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= -1.28 K(o=-1.3,f=-0.43) USER MOD Single : A 14 MET CE :methyl -144:sc= -10.2! (180deg=-12.5!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -2.78! K(o=-2.8!,f=-1) USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 SER OG : rot 79:sc= 0.0992 USER MOD Single : A 43 GLN : amide:sc= -1.67 K(o=-1.7,f=-0.46) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.897 -2.791 -6.045 1.00 5.68 N ATOM 2 CA GLY A 1 -12.363 -2.720 -4.662 1.00 4.90 C ATOM 3 C GLY A 1 -13.151 -1.762 -3.798 1.00 3.69 C ATOM 4 O GLY A 1 -13.892 -0.927 -4.314 1.00 3.47 O ATOM 0 H1 GLY A 1 -13.268 -3.746 -6.225 1.00 5.68 H new ATOM 0 H2 GLY A 1 -13.661 -2.095 -6.158 1.00 5.68 H new ATOM 0 H3 GLY A 1 -12.136 -2.582 -6.722 1.00 5.68 H new ATOM 0 HA2 GLY A 1 -12.384 -3.713 -4.214 1.00 4.90 H new ATOM 0 HA3 GLY A 1 -11.320 -2.406 -4.692 1.00 4.90 H new ATOM 10 N SER A 2 -13.004 -1.885 -2.487 1.00 3.37 N ATOM 11 CA SER A 2 -13.723 -1.030 -1.555 1.00 2.65 C ATOM 12 C SER A 2 -12.744 -0.323 -0.623 1.00 2.25 C ATOM 13 O SER A 2 -12.617 -0.684 0.549 1.00 2.83 O ATOM 14 CB SER A 2 -14.730 -1.857 -0.749 1.00 3.48 C ATOM 15 OG SER A 2 -15.632 -2.540 -1.607 1.00 4.13 O ATOM 0 H SER A 2 -12.392 -2.570 -2.044 1.00 3.37 H new ATOM 0 HA SER A 2 -14.268 -0.274 -2.120 1.00 2.65 H new ATOM 0 HB2 SER A 2 -14.199 -2.577 -0.127 1.00 3.48 H new ATOM 0 HB3 SER A 2 -15.286 -1.204 -0.077 1.00 3.48 H new ATOM 0 HG SER A 2 -16.263 -3.062 -1.069 1.00 4.13 H new ATOM 21 N ALA A 3 -12.057 0.681 -1.164 1.00 1.83 N ATOM 22 CA ALA A 3 -11.048 1.442 -0.429 1.00 1.72 C ATOM 23 C ALA A 3 -10.021 0.521 0.219 1.00 1.32 C ATOM 24 O ALA A 3 -9.752 0.610 1.418 1.00 1.36 O ATOM 25 CB ALA A 3 -11.701 2.343 0.609 1.00 2.19 C ATOM 0 H ALA A 3 -12.185 0.991 -2.127 1.00 1.83 H new ATOM 0 HA ALA A 3 -10.521 2.073 -1.145 1.00 1.72 H new ATOM 0 HB1 ALA A 3 -10.931 2.899 1.144 1.00 2.19 H new ATOM 0 HB2 ALA A 3 -12.375 3.041 0.112 1.00 2.19 H new ATOM 0 HB3 ALA A 3 -12.265 1.734 1.316 1.00 2.19 H new ATOM 31 N THR A 4 -9.456 -0.369 -0.583 1.00 1.04 N ATOM 32 CA THR A 4 -8.436 -1.292 -0.107 1.00 0.68 C ATOM 33 C THR A 4 -7.079 -0.634 -0.160 1.00 0.46 C ATOM 34 O THR A 4 -6.143 -0.991 0.542 1.00 0.57 O ATOM 35 CB THR A 4 -8.461 -2.593 -0.935 1.00 0.56 C ATOM 36 OG1 THR A 4 -9.823 -2.947 -1.223 1.00 0.85 O ATOM 37 CG2 THR A 4 -7.799 -3.739 -0.185 1.00 0.64 C ATOM 0 H THR A 4 -9.688 -0.472 -1.571 1.00 1.04 H new ATOM 0 HA THR A 4 -8.646 -1.553 0.930 1.00 0.68 H new ATOM 0 HB THR A 4 -7.908 -2.419 -1.858 1.00 0.56 H new ATOM 0 HG1 THR A 4 -9.842 -3.773 -1.751 1.00 0.85 H new ATOM 0 HG21 THR A 4 -7.833 -4.641 -0.796 1.00 0.64 H new ATOM 0 HG22 THR A 4 -6.761 -3.483 0.027 1.00 0.64 H new ATOM 0 HG23 THR A 4 -8.328 -3.915 0.752 1.00 0.64 H new ATOM 45 N PHE A 5 -7.036 0.375 -0.979 1.00 0.30 N ATOM 46 CA PHE A 5 -5.834 1.137 -1.302 1.00 0.28 C ATOM 47 C PHE A 5 -6.080 2.661 -1.214 1.00 0.40 C ATOM 48 O PHE A 5 -5.730 3.412 -2.124 1.00 0.56 O ATOM 49 CB PHE A 5 -5.590 0.806 -2.726 1.00 0.41 C ATOM 50 CG PHE A 5 -5.696 -0.640 -2.963 1.00 0.38 C ATOM 51 CD1 PHE A 5 -5.032 -1.440 -2.130 1.00 0.29 C ATOM 52 CD2 PHE A 5 -6.502 -1.205 -3.936 1.00 0.49 C ATOM 53 CE1 PHE A 5 -5.130 -2.744 -2.189 1.00 0.29 C ATOM 54 CE2 PHE A 5 -6.591 -2.584 -4.013 1.00 0.51 C ATOM 55 CZ PHE A 5 -5.884 -3.342 -3.095 1.00 0.41 C ATOM 0 H PHE A 5 -7.864 0.715 -1.468 1.00 0.30 H new ATOM 0 HA PHE A 5 -5.017 0.897 -0.621 1.00 0.28 H new ATOM 0 HB2 PHE A 5 -6.309 1.333 -3.353 1.00 0.41 H new ATOM 0 HB3 PHE A 5 -4.599 1.153 -3.018 1.00 0.41 H new ATOM 0 HD1 PHE A 5 -4.392 -0.998 -1.381 1.00 0.29 H new ATOM 0 HD2 PHE A 5 -7.052 -0.580 -4.624 1.00 0.49 H new ATOM 0 HE1 PHE A 5 -4.581 -3.346 -1.480 1.00 0.29 H new ATOM 0 HE2 PHE A 5 -7.197 -3.057 -4.771 1.00 0.51 H new ATOM 0 HZ PHE A 5 -5.949 -4.420 -3.119 1.00 0.41 H new ATOM 65 N PRO A 6 -6.680 3.103 -0.119 1.00 0.47 N ATOM 66 CA PRO A 6 -7.101 4.478 0.121 1.00 0.61 C ATOM 67 C PRO A 6 -5.963 5.439 0.418 1.00 0.46 C ATOM 68 O PRO A 6 -4.844 5.019 0.702 1.00 0.48 O ATOM 69 CB PRO A 6 -8.006 4.339 1.326 1.00 0.79 C ATOM 70 CG PRO A 6 -7.498 3.185 2.027 1.00 0.74 C ATOM 71 CD PRO A 6 -7.053 2.249 0.959 1.00 0.64 C ATOM 0 HA PRO A 6 -7.571 4.908 -0.763 1.00 0.61 H new ATOM 0 HB2 PRO A 6 -7.973 5.230 1.952 1.00 0.79 H new ATOM 0 HB3 PRO A 6 -9.045 4.197 1.028 1.00 0.79 H new ATOM 0 HG2 PRO A 6 -6.671 3.455 2.684 1.00 0.74 H new ATOM 0 HG3 PRO A 6 -8.268 2.733 2.652 1.00 0.74 H new ATOM 0 HD2 PRO A 6 -6.215 1.636 1.290 1.00 0.64 H new ATOM 0 HD3 PRO A 6 -7.852 1.567 0.669 1.00 0.64 H new ATOM 79 N GLU A 7 -6.279 6.724 0.382 1.00 0.39 N ATOM 80 CA GLU A 7 -5.306 7.793 0.550 1.00 0.36 C ATOM 81 C GLU A 7 -4.507 7.628 1.837 1.00 0.32 C ATOM 82 O GLU A 7 -3.318 7.918 1.866 1.00 0.38 O ATOM 83 CB GLU A 7 -6.002 9.156 0.556 1.00 0.54 C ATOM 84 CG GLU A 7 -7.093 9.311 -0.483 1.00 0.88 C ATOM 85 CD GLU A 7 -8.399 8.677 -0.051 1.00 1.77 C ATOM 86 OE1 GLU A 7 -9.112 9.270 0.787 1.00 2.46 O ATOM 87 OE2 GLU A 7 -8.728 7.589 -0.556 1.00 2.36 O ATOM 0 H GLU A 7 -7.231 7.059 0.233 1.00 0.39 H new ATOM 0 HA GLU A 7 -4.617 7.738 -0.293 1.00 0.36 H new ATOM 0 HB2 GLU A 7 -6.432 9.326 1.543 1.00 0.54 H new ATOM 0 HB3 GLU A 7 -5.254 9.932 0.397 1.00 0.54 H new ATOM 0 HG2 GLU A 7 -7.255 10.371 -0.680 1.00 0.88 H new ATOM 0 HG3 GLU A 7 -6.766 8.859 -1.419 1.00 0.88 H new ATOM 94 N GLN A 8 -5.168 7.185 2.898 1.00 0.40 N ATOM 95 CA GLN A 8 -4.495 6.886 4.159 1.00 0.58 C ATOM 96 C GLN A 8 -3.236 6.045 3.935 1.00 0.56 C ATOM 97 O GLN A 8 -2.120 6.469 4.234 1.00 0.60 O ATOM 98 CB GLN A 8 -5.455 6.136 5.084 1.00 0.78 C ATOM 99 CG GLN A 8 -4.777 5.575 6.311 1.00 1.62 C ATOM 100 CD GLN A 8 -5.678 4.703 7.168 1.00 1.94 C ATOM 101 OE1 GLN A 8 -5.200 3.786 7.832 1.00 2.74 O ATOM 102 NE2 GLN A 8 -6.977 4.971 7.168 1.00 1.96 N ATOM 0 H GLN A 8 -6.175 7.023 2.912 1.00 0.40 H new ATOM 0 HA GLN A 8 -4.195 7.829 4.616 1.00 0.58 H new ATOM 0 HB2 GLN A 8 -6.253 6.810 5.394 1.00 0.78 H new ATOM 0 HB3 GLN A 8 -5.922 5.322 4.530 1.00 0.78 H new ATOM 0 HG2 GLN A 8 -3.911 4.990 6.000 1.00 1.62 H new ATOM 0 HG3 GLN A 8 -4.404 6.400 6.917 1.00 1.62 H new ATOM 0 HE21 GLN A 8 -7.339 5.740 6.604 1.00 1.96 H new ATOM 0 HE22 GLN A 8 -7.614 4.408 7.732 1.00 1.96 H new ATOM 111 N THR A 9 -3.440 4.850 3.419 1.00 0.57 N ATOM 112 CA THR A 9 -2.390 3.921 3.124 1.00 0.61 C ATOM 113 C THR A 9 -1.538 4.400 1.975 1.00 0.45 C ATOM 114 O THR A 9 -0.330 4.180 1.942 1.00 0.45 O ATOM 115 CB THR A 9 -2.983 2.546 2.813 1.00 0.77 C ATOM 116 OG1 THR A 9 -3.948 2.642 1.757 1.00 0.71 O ATOM 117 CG2 THR A 9 -3.652 1.963 4.045 1.00 0.91 C ATOM 0 H THR A 9 -4.369 4.497 3.190 1.00 0.57 H new ATOM 0 HA THR A 9 -1.748 3.844 4.001 1.00 0.61 H new ATOM 0 HB THR A 9 -2.168 1.893 2.501 1.00 0.77 H new ATOM 0 HG1 THR A 9 -4.124 3.586 1.560 1.00 0.71 H new ATOM 0 HG21 THR A 9 -4.068 0.985 3.804 1.00 0.91 H new ATOM 0 HG22 THR A 9 -2.917 1.859 4.843 1.00 0.91 H new ATOM 0 HG23 THR A 9 -4.452 2.627 4.373 1.00 0.91 H new ATOM 125 N ILE A 10 -2.195 5.067 1.053 1.00 0.35 N ATOM 126 CA ILE A 10 -1.550 5.683 -0.080 1.00 0.29 C ATOM 127 C ILE A 10 -0.428 6.541 0.416 1.00 0.19 C ATOM 128 O ILE A 10 0.726 6.305 0.124 1.00 0.20 O ATOM 129 CB ILE A 10 -2.548 6.582 -0.865 1.00 0.37 C ATOM 130 CG1 ILE A 10 -3.421 5.761 -1.802 1.00 0.56 C ATOM 131 CG2 ILE A 10 -1.822 7.654 -1.648 1.00 0.57 C ATOM 132 CD1 ILE A 10 -2.652 5.128 -2.925 1.00 0.94 C ATOM 0 H ILE A 10 -3.206 5.197 1.071 1.00 0.35 H new ATOM 0 HA ILE A 10 -1.183 4.900 -0.743 1.00 0.29 H new ATOM 0 HB ILE A 10 -3.191 7.062 -0.127 1.00 0.37 H new ATOM 0 HG12 ILE A 10 -3.924 4.981 -1.230 1.00 0.56 H new ATOM 0 HG13 ILE A 10 -4.198 6.402 -2.219 1.00 0.56 H new ATOM 0 HG21 ILE A 10 -2.547 8.266 -2.186 1.00 0.57 H new ATOM 0 HG22 ILE A 10 -1.254 8.283 -0.963 1.00 0.57 H new ATOM 0 HG23 ILE A 10 -1.142 7.187 -2.360 1.00 0.57 H new ATOM 0 HD11 ILE A 10 -3.333 4.557 -3.556 1.00 0.94 H new ATOM 0 HD12 ILE A 10 -2.171 5.905 -3.520 1.00 0.94 H new ATOM 0 HD13 ILE A 10 -1.892 4.462 -2.516 1.00 0.94 H new ATOM 144 N LYS A 11 -0.756 7.468 1.252 1.00 0.24 N ATOM 145 CA LYS A 11 0.213 8.419 1.677 1.00 0.32 C ATOM 146 C LYS A 11 1.253 7.802 2.552 1.00 0.34 C ATOM 147 O LYS A 11 2.372 8.237 2.517 1.00 0.38 O ATOM 148 CB LYS A 11 -0.454 9.591 2.361 1.00 0.47 C ATOM 149 CG LYS A 11 -1.438 10.321 1.477 1.00 0.54 C ATOM 150 CD LYS A 11 -2.277 11.282 2.297 1.00 0.72 C ATOM 151 CE LYS A 11 -3.075 12.233 1.428 1.00 1.43 C ATOM 152 NZ LYS A 11 -3.855 13.192 2.253 1.00 2.14 N ATOM 0 H LYS A 11 -1.686 7.587 1.654 1.00 0.24 H new ATOM 0 HA LYS A 11 0.724 8.788 0.788 1.00 0.32 H new ATOM 0 HB2 LYS A 11 -0.972 9.236 3.252 1.00 0.47 H new ATOM 0 HB3 LYS A 11 0.312 10.291 2.695 1.00 0.47 H new ATOM 0 HG2 LYS A 11 -0.903 10.868 0.701 1.00 0.54 H new ATOM 0 HG3 LYS A 11 -2.085 9.603 0.973 1.00 0.54 H new ATOM 0 HD2 LYS A 11 -2.958 10.716 2.932 1.00 0.72 H new ATOM 0 HD3 LYS A 11 -1.627 11.856 2.958 1.00 0.72 H new ATOM 0 HE2 LYS A 11 -2.400 12.781 0.770 1.00 1.43 H new ATOM 0 HE3 LYS A 11 -3.752 11.665 0.790 1.00 1.43 H new ATOM 0 HZ1 LYS A 11 -4.391 13.830 1.630 1.00 2.14 H new ATOM 0 HZ2 LYS A 11 -4.515 12.669 2.863 1.00 2.14 H new ATOM 0 HZ3 LYS A 11 -3.206 13.750 2.844 1.00 2.14 H new ATOM 166 N GLN A 12 0.896 6.798 3.326 1.00 0.37 N ATOM 167 CA GLN A 12 1.835 6.118 4.152 1.00 0.44 C ATOM 168 C GLN A 12 2.906 5.400 3.323 1.00 0.35 C ATOM 169 O GLN A 12 4.114 5.427 3.620 1.00 0.37 O ATOM 170 CB GLN A 12 1.017 5.159 4.984 1.00 0.55 C ATOM 171 CG GLN A 12 0.468 5.796 6.217 1.00 0.70 C ATOM 172 CD GLN A 12 -0.394 4.863 7.031 1.00 1.45 C ATOM 173 OE1 GLN A 12 0.090 4.145 7.906 1.00 1.98 O ATOM 174 NE2 GLN A 12 -1.681 4.868 6.746 1.00 2.14 N ATOM 0 H GLN A 12 -0.057 6.441 3.390 1.00 0.37 H new ATOM 0 HA GLN A 12 2.391 6.811 4.783 1.00 0.44 H new ATOM 0 HB2 GLN A 12 0.195 4.771 4.382 1.00 0.55 H new ATOM 0 HB3 GLN A 12 1.636 4.307 5.264 1.00 0.55 H new ATOM 0 HG2 GLN A 12 1.294 6.150 6.834 1.00 0.70 H new ATOM 0 HG3 GLN A 12 -0.118 6.671 5.937 1.00 0.70 H new ATOM 0 HE21 GLN A 12 -2.039 5.480 6.012 1.00 2.14 H new ATOM 0 HE22 GLN A 12 -2.319 4.260 7.259 1.00 2.14 H new ATOM 183 N LEU A 13 2.477 4.815 2.241 1.00 0.30 N ATOM 184 CA LEU A 13 3.345 4.006 1.454 1.00 0.30 C ATOM 185 C LEU A 13 4.055 4.857 0.443 1.00 0.24 C ATOM 186 O LEU A 13 5.263 4.734 0.247 1.00 0.29 O ATOM 187 CB LEU A 13 2.543 2.924 0.795 1.00 0.39 C ATOM 188 CG LEU A 13 1.782 2.075 1.784 1.00 0.49 C ATOM 189 CD1 LEU A 13 1.034 0.976 1.074 1.00 0.60 C ATOM 190 CD2 LEU A 13 2.710 1.500 2.842 1.00 0.53 C ATOM 0 H LEU A 13 1.523 4.888 1.887 1.00 0.30 H new ATOM 0 HA LEU A 13 4.101 3.540 2.086 1.00 0.30 H new ATOM 0 HB2 LEU A 13 1.841 3.375 0.094 1.00 0.39 H new ATOM 0 HB3 LEU A 13 3.209 2.287 0.213 1.00 0.39 H new ATOM 0 HG LEU A 13 1.057 2.714 2.289 1.00 0.49 H new ATOM 0 HD11 LEU A 13 0.492 0.375 1.804 1.00 0.60 H new ATOM 0 HD12 LEU A 13 0.328 1.414 0.368 1.00 0.60 H new ATOM 0 HD13 LEU A 13 1.740 0.344 0.536 1.00 0.60 H new ATOM 0 HD21 LEU A 13 2.134 0.893 3.540 1.00 0.53 H new ATOM 0 HD22 LEU A 13 3.468 0.881 2.363 1.00 0.53 H new ATOM 0 HD23 LEU A 13 3.194 2.314 3.382 1.00 0.53 H new ATOM 202 N MET A 14 3.307 5.748 -0.193 1.00 0.21 N ATOM 203 CA MET A 14 3.885 6.712 -1.061 1.00 0.28 C ATOM 204 C MET A 14 4.827 7.604 -0.274 1.00 0.26 C ATOM 205 O MET A 14 5.760 8.193 -0.819 1.00 0.34 O ATOM 206 CB MET A 14 2.761 7.489 -1.672 1.00 0.38 C ATOM 207 CG MET A 14 2.009 6.741 -2.754 1.00 0.47 C ATOM 208 SD MET A 14 1.229 5.169 -2.292 1.00 1.34 S ATOM 209 CE MET A 14 2.586 4.018 -2.385 1.00 1.48 C ATOM 0 H MET A 14 2.292 5.807 -0.110 1.00 0.21 H new ATOM 0 HA MET A 14 4.473 6.244 -1.851 1.00 0.28 H new ATOM 0 HB2 MET A 14 2.060 7.772 -0.887 1.00 0.38 H new ATOM 0 HB3 MET A 14 3.158 8.413 -2.093 1.00 0.38 H new ATOM 0 HG2 MET A 14 1.233 7.401 -3.143 1.00 0.47 H new ATOM 0 HG3 MET A 14 2.702 6.546 -3.573 1.00 0.47 H new ATOM 0 HE1 MET A 14 2.225 3.059 -2.758 1.00 1.48 H new ATOM 0 HE2 MET A 14 3.347 4.407 -3.061 1.00 1.48 H new ATOM 0 HE3 MET A 14 3.017 3.883 -1.393 1.00 1.48 H new ATOM 219 N ASP A 15 4.560 7.670 1.023 1.00 0.24 N ATOM 220 CA ASP A 15 5.416 8.357 1.978 1.00 0.32 C ATOM 221 C ASP A 15 6.818 7.798 1.937 1.00 0.28 C ATOM 222 O ASP A 15 7.786 8.557 1.908 1.00 0.34 O ATOM 223 CB ASP A 15 4.884 8.173 3.387 1.00 0.40 C ATOM 224 CG ASP A 15 5.433 9.189 4.367 1.00 0.57 C ATOM 225 OD1 ASP A 15 4.856 10.296 4.470 1.00 0.78 O ATOM 226 OD2 ASP A 15 6.428 8.882 5.058 1.00 0.68 O ATOM 0 H ASP A 15 3.735 7.244 1.445 1.00 0.24 H new ATOM 0 HA ASP A 15 5.427 9.413 1.709 1.00 0.32 H new ATOM 0 HB2 ASP A 15 3.796 8.244 3.370 1.00 0.40 H new ATOM 0 HB3 ASP A 15 5.133 7.170 3.735 1.00 0.40 H new ATOM 231 N LEU A 16 6.945 6.463 1.933 1.00 0.23 N ATOM 232 CA LEU A 16 8.256 5.858 1.933 1.00 0.25 C ATOM 233 C LEU A 16 8.971 6.078 0.594 1.00 0.21 C ATOM 234 O LEU A 16 10.144 5.736 0.440 1.00 0.27 O ATOM 235 CB LEU A 16 8.105 4.384 2.228 1.00 0.36 C ATOM 236 CG LEU A 16 7.139 4.051 3.351 1.00 0.46 C ATOM 237 CD1 LEU A 16 6.883 2.570 3.407 1.00 1.38 C ATOM 238 CD2 LEU A 16 7.647 4.571 4.687 1.00 1.24 C ATOM 0 H LEU A 16 6.165 5.806 1.930 1.00 0.23 H new ATOM 0 HA LEU A 16 8.870 6.327 2.702 1.00 0.25 H new ATOM 0 HB2 LEU A 16 7.772 3.879 1.321 1.00 0.36 H new ATOM 0 HB3 LEU A 16 9.084 3.977 2.478 1.00 0.36 H new ATOM 0 HG LEU A 16 6.193 4.552 3.143 1.00 0.46 H new ATOM 0 HD11 LEU A 16 6.188 2.351 4.218 1.00 1.38 H new ATOM 0 HD12 LEU A 16 6.453 2.239 2.462 1.00 1.38 H new ATOM 0 HD13 LEU A 16 7.822 2.045 3.582 1.00 1.38 H new ATOM 0 HD21 LEU A 16 6.934 4.317 5.471 1.00 1.24 H new ATOM 0 HD22 LEU A 16 8.611 4.115 4.912 1.00 1.24 H new ATOM 0 HD23 LEU A 16 7.761 5.654 4.637 1.00 1.24 H new ATOM 250 N GLY A 17 8.257 6.665 -0.364 1.00 0.20 N ATOM 251 CA GLY A 17 8.836 6.968 -1.661 1.00 0.22 C ATOM 252 C GLY A 17 8.260 6.100 -2.761 1.00 0.18 C ATOM 253 O GLY A 17 8.749 6.101 -3.892 1.00 0.32 O ATOM 0 H GLY A 17 7.279 6.938 -0.262 1.00 0.20 H new ATOM 0 HA2 GLY A 17 8.661 8.017 -1.899 1.00 0.22 H new ATOM 0 HA3 GLY A 17 9.916 6.827 -1.617 1.00 0.22 H new ATOM 257 N PHE A 18 7.205 5.376 -2.429 1.00 0.15 N ATOM 258 CA PHE A 18 6.629 4.390 -3.328 1.00 0.14 C ATOM 259 C PHE A 18 5.504 4.978 -4.158 1.00 0.17 C ATOM 260 O PHE A 18 4.877 5.956 -3.761 1.00 0.28 O ATOM 261 CB PHE A 18 6.138 3.238 -2.484 1.00 0.19 C ATOM 262 CG PHE A 18 7.239 2.653 -1.730 1.00 0.22 C ATOM 263 CD1 PHE A 18 8.428 2.271 -2.327 1.00 0.30 C ATOM 264 CD2 PHE A 18 7.090 2.520 -0.411 1.00 0.28 C ATOM 265 CE1 PHE A 18 9.442 1.753 -1.554 1.00 0.39 C ATOM 266 CE2 PHE A 18 8.058 2.027 0.352 1.00 0.36 C ATOM 267 CZ PHE A 18 9.241 1.635 -0.195 1.00 0.41 C ATOM 0 H PHE A 18 6.725 5.454 -1.532 1.00 0.15 H new ATOM 0 HA PHE A 18 7.383 4.049 -4.037 1.00 0.14 H new ATOM 0 HB2 PHE A 18 5.364 3.585 -1.799 1.00 0.19 H new ATOM 0 HB3 PHE A 18 5.683 2.480 -3.122 1.00 0.19 H new ATOM 0 HD1 PHE A 18 8.559 2.379 -3.394 1.00 0.30 H new ATOM 0 HD2 PHE A 18 6.159 2.821 0.047 1.00 0.28 H new ATOM 0 HE1 PHE A 18 10.375 1.446 -2.002 1.00 0.39 H new ATOM 0 HE2 PHE A 18 7.905 1.936 1.417 1.00 0.36 H new ATOM 0 HZ PHE A 18 10.021 1.232 0.434 1.00 0.41 H new ATOM 277 N PRO A 19 5.258 4.410 -5.342 1.00 0.16 N ATOM 278 CA PRO A 19 4.187 4.843 -6.226 1.00 0.20 C ATOM 279 C PRO A 19 2.841 4.293 -5.803 1.00 0.19 C ATOM 280 O PRO A 19 2.766 3.321 -5.065 1.00 0.23 O ATOM 281 CB PRO A 19 4.592 4.224 -7.539 1.00 0.28 C ATOM 282 CG PRO A 19 5.116 2.931 -7.117 1.00 0.27 C ATOM 283 CD PRO A 19 5.974 3.260 -5.925 1.00 0.20 C ATOM 0 HA PRO A 19 4.070 5.927 -6.242 1.00 0.20 H new ATOM 0 HB2 PRO A 19 3.746 4.119 -8.218 1.00 0.28 H new ATOM 0 HB3 PRO A 19 5.344 4.820 -8.056 1.00 0.28 H new ATOM 0 HG2 PRO A 19 4.314 2.241 -6.854 1.00 0.27 H new ATOM 0 HG3 PRO A 19 5.697 2.457 -7.909 1.00 0.27 H new ATOM 0 HD2 PRO A 19 6.042 2.425 -5.228 1.00 0.20 H new ATOM 0 HD3 PRO A 19 6.993 3.517 -6.214 1.00 0.20 H new ATOM 291 N ARG A 20 1.804 4.854 -6.353 1.00 0.20 N ATOM 292 CA ARG A 20 0.435 4.497 -6.008 1.00 0.18 C ATOM 293 C ARG A 20 0.202 3.014 -6.204 1.00 0.16 C ATOM 294 O ARG A 20 -0.424 2.345 -5.380 1.00 0.15 O ATOM 295 CB ARG A 20 -0.499 5.288 -6.908 1.00 0.21 C ATOM 296 CG ARG A 20 -1.910 4.764 -6.947 1.00 0.25 C ATOM 297 CD ARG A 20 -2.774 5.605 -7.866 1.00 0.40 C ATOM 298 NE ARG A 20 -4.127 5.073 -8.003 1.00 0.63 N ATOM 299 CZ ARG A 20 -4.810 5.074 -9.146 1.00 1.08 C ATOM 300 NH1 ARG A 20 -4.276 5.600 -10.244 1.00 1.68 N ATOM 301 NH2 ARG A 20 -6.036 4.564 -9.190 1.00 1.25 N ATOM 0 H ARG A 20 1.873 5.582 -7.064 1.00 0.20 H new ATOM 0 HA ARG A 20 0.248 4.731 -4.960 1.00 0.18 H new ATOM 0 HB2 ARG A 20 -0.518 6.325 -6.572 1.00 0.21 H new ATOM 0 HB3 ARG A 20 -0.096 5.288 -7.921 1.00 0.21 H new ATOM 0 HG2 ARG A 20 -1.909 3.729 -7.289 1.00 0.25 H new ATOM 0 HG3 ARG A 20 -2.331 4.767 -5.942 1.00 0.25 H new ATOM 0 HD2 ARG A 20 -2.825 6.623 -7.481 1.00 0.40 H new ATOM 0 HD3 ARG A 20 -2.307 5.659 -8.849 1.00 0.40 H new ATOM 0 HE ARG A 20 -4.574 4.678 -7.176 1.00 0.63 H new ATOM 0 HH11 ARG A 20 -3.340 6.005 -10.213 1.00 1.68 H new ATOM 0 HH12 ARG A 20 -4.802 5.599 -11.118 1.00 1.68 H new ATOM 0 HH21 ARG A 20 -6.455 4.171 -8.347 1.00 1.25 H new ATOM 0 HH22 ARG A 20 -6.558 4.566 -10.066 1.00 1.25 H new ATOM 315 N ASP A 21 0.728 2.513 -7.299 1.00 0.19 N ATOM 316 CA ASP A 21 0.604 1.101 -7.640 1.00 0.21 C ATOM 317 C ASP A 21 1.176 0.213 -6.540 1.00 0.19 C ATOM 318 O ASP A 21 0.756 -0.930 -6.379 1.00 0.21 O ATOM 319 CB ASP A 21 1.290 0.803 -8.974 1.00 0.30 C ATOM 320 CG ASP A 21 0.534 1.381 -10.153 1.00 1.14 C ATOM 321 OD1 ASP A 21 -0.462 0.772 -10.578 1.00 1.22 O ATOM 322 OD2 ASP A 21 0.937 2.451 -10.662 1.00 2.00 O ATOM 0 H ASP A 21 1.252 3.063 -7.979 1.00 0.19 H new ATOM 0 HA ASP A 21 -0.458 0.877 -7.737 1.00 0.21 H new ATOM 0 HB2 ASP A 21 2.301 1.210 -8.959 1.00 0.30 H new ATOM 0 HB3 ASP A 21 1.383 -0.276 -9.099 1.00 0.30 H new ATOM 327 N ALA A 22 2.110 0.751 -5.762 1.00 0.19 N ATOM 328 CA ALA A 22 2.713 0.004 -4.667 1.00 0.19 C ATOM 329 C ALA A 22 1.735 -0.139 -3.507 1.00 0.16 C ATOM 330 O ALA A 22 1.771 -1.141 -2.791 1.00 0.18 O ATOM 331 CB ALA A 22 4.005 0.656 -4.201 1.00 0.22 C ATOM 0 H ALA A 22 2.465 1.701 -5.871 1.00 0.19 H new ATOM 0 HA ALA A 22 2.955 -0.992 -5.038 1.00 0.19 H new ATOM 0 HB1 ALA A 22 4.431 0.075 -3.383 1.00 0.22 H new ATOM 0 HB2 ALA A 22 4.714 0.692 -5.028 1.00 0.22 H new ATOM 0 HB3 ALA A 22 3.798 1.669 -3.857 1.00 0.22 H new ATOM 337 N VAL A 23 0.855 0.852 -3.320 1.00 0.14 N ATOM 338 CA VAL A 23 -0.189 0.742 -2.319 1.00 0.13 C ATOM 339 C VAL A 23 -1.071 -0.416 -2.704 1.00 0.12 C ATOM 340 O VAL A 23 -1.340 -1.317 -1.937 1.00 0.14 O ATOM 341 CB VAL A 23 -1.020 2.050 -2.200 1.00 0.15 C ATOM 342 CG1 VAL A 23 -2.313 1.987 -2.963 1.00 0.17 C ATOM 343 CG2 VAL A 23 -1.317 2.368 -0.765 1.00 0.14 C ATOM 0 H VAL A 23 0.852 1.726 -3.847 1.00 0.14 H new ATOM 0 HA VAL A 23 0.262 0.575 -1.341 1.00 0.13 H new ATOM 0 HB VAL A 23 -0.406 2.837 -2.637 1.00 0.15 H new ATOM 0 HG11 VAL A 23 -2.852 2.927 -2.844 1.00 0.17 H new ATOM 0 HG12 VAL A 23 -2.104 1.819 -4.020 1.00 0.17 H new ATOM 0 HG13 VAL A 23 -2.922 1.169 -2.579 1.00 0.17 H new ATOM 0 HG21 VAL A 23 -1.899 3.288 -0.709 1.00 0.14 H new ATOM 0 HG22 VAL A 23 -1.886 1.551 -0.321 1.00 0.14 H new ATOM 0 HG23 VAL A 23 -0.382 2.497 -0.220 1.00 0.14 H new ATOM 353 N VAL A 24 -1.446 -0.416 -3.938 1.00 0.12 N ATOM 354 CA VAL A 24 -2.362 -1.399 -4.428 1.00 0.13 C ATOM 355 C VAL A 24 -1.783 -2.795 -4.360 1.00 0.15 C ATOM 356 O VAL A 24 -2.447 -3.704 -3.874 1.00 0.19 O ATOM 357 CB VAL A 24 -2.801 -1.056 -5.848 1.00 0.17 C ATOM 358 CG1 VAL A 24 -3.492 -2.246 -6.490 1.00 0.21 C ATOM 359 CG2 VAL A 24 -3.720 0.152 -5.827 1.00 0.20 C ATOM 0 H VAL A 24 -1.131 0.259 -4.635 1.00 0.12 H new ATOM 0 HA VAL A 24 -3.239 -1.386 -3.780 1.00 0.13 H new ATOM 0 HB VAL A 24 -1.920 -0.814 -6.443 1.00 0.17 H new ATOM 0 HG11 VAL A 24 -3.799 -1.985 -7.503 1.00 0.21 H new ATOM 0 HG12 VAL A 24 -2.804 -3.091 -6.526 1.00 0.21 H new ATOM 0 HG13 VAL A 24 -4.370 -2.517 -5.903 1.00 0.21 H new ATOM 0 HG21 VAL A 24 -4.030 0.391 -6.844 1.00 0.20 H new ATOM 0 HG22 VAL A 24 -4.600 -0.070 -5.223 1.00 0.20 H new ATOM 0 HG23 VAL A 24 -3.192 1.004 -5.399 1.00 0.20 H new ATOM 369 N LYS A 25 -0.548 -2.961 -4.791 1.00 0.15 N ATOM 370 CA LYS A 25 0.066 -4.268 -4.775 1.00 0.17 C ATOM 371 C LYS A 25 0.067 -4.812 -3.365 1.00 0.17 C ATOM 372 O LYS A 25 -0.347 -5.940 -3.121 1.00 0.20 O ATOM 373 CB LYS A 25 1.498 -4.195 -5.298 1.00 0.22 C ATOM 374 CG LYS A 25 1.597 -3.797 -6.756 1.00 0.32 C ATOM 375 CD LYS A 25 3.034 -3.510 -7.144 1.00 1.06 C ATOM 376 CE LYS A 25 3.145 -3.065 -8.591 1.00 1.36 C ATOM 377 NZ LYS A 25 4.557 -2.824 -8.992 1.00 2.00 N ATOM 0 H LYS A 25 0.043 -2.213 -5.153 1.00 0.15 H new ATOM 0 HA LYS A 25 -0.508 -4.931 -5.422 1.00 0.17 H new ATOM 0 HB2 LYS A 25 2.058 -3.479 -4.697 1.00 0.22 H new ATOM 0 HB3 LYS A 25 1.974 -5.166 -5.163 1.00 0.22 H new ATOM 0 HG2 LYS A 25 1.200 -4.596 -7.383 1.00 0.32 H new ATOM 0 HG3 LYS A 25 0.984 -2.914 -6.938 1.00 0.32 H new ATOM 0 HD2 LYS A 25 3.439 -2.736 -6.493 1.00 1.06 H new ATOM 0 HD3 LYS A 25 3.638 -4.404 -6.991 1.00 1.06 H new ATOM 0 HE2 LYS A 25 2.709 -3.825 -9.239 1.00 1.36 H new ATOM 0 HE3 LYS A 25 2.566 -2.153 -8.735 1.00 1.36 H new ATOM 0 HZ1 LYS A 25 4.589 -2.522 -9.987 1.00 2.00 H new ATOM 0 HZ2 LYS A 25 4.966 -2.080 -8.391 1.00 2.00 H new ATOM 0 HZ3 LYS A 25 5.104 -3.701 -8.879 1.00 2.00 H new ATOM 391 N ALA A 26 0.444 -3.962 -2.426 1.00 0.18 N ATOM 392 CA ALA A 26 0.761 -4.419 -1.099 1.00 0.21 C ATOM 393 C ALA A 26 -0.495 -4.615 -0.299 1.00 0.18 C ATOM 394 O ALA A 26 -0.592 -5.514 0.534 1.00 0.24 O ATOM 395 CB ALA A 26 1.677 -3.422 -0.425 1.00 0.26 C ATOM 0 H ALA A 26 0.536 -2.956 -2.564 1.00 0.18 H new ATOM 0 HA ALA A 26 1.273 -5.379 -1.163 1.00 0.21 H new ATOM 0 HB1 ALA A 26 1.916 -3.769 0.580 1.00 0.26 H new ATOM 0 HB2 ALA A 26 2.596 -3.323 -1.003 1.00 0.26 H new ATOM 0 HB3 ALA A 26 1.180 -2.454 -0.365 1.00 0.26 H new ATOM 401 N LEU A 27 -1.449 -3.752 -0.538 1.00 0.13 N ATOM 402 CA LEU A 27 -2.674 -3.777 0.189 1.00 0.14 C ATOM 403 C LEU A 27 -3.546 -4.893 -0.372 1.00 0.14 C ATOM 404 O LEU A 27 -4.359 -5.453 0.325 1.00 0.19 O ATOM 405 CB LEU A 27 -3.336 -2.400 0.121 1.00 0.17 C ATOM 406 CG LEU A 27 -2.624 -1.234 0.812 1.00 0.19 C ATOM 407 CD1 LEU A 27 -3.069 -1.100 2.231 1.00 0.75 C ATOM 408 CD2 LEU A 27 -1.161 -1.414 0.778 1.00 0.70 C ATOM 0 H LEU A 27 -1.390 -3.017 -1.243 1.00 0.13 H new ATOM 0 HA LEU A 27 -2.508 -3.989 1.245 1.00 0.14 H new ATOM 0 HB2 LEU A 27 -3.463 -2.140 -0.930 1.00 0.17 H new ATOM 0 HB3 LEU A 27 -4.334 -2.486 0.551 1.00 0.17 H new ATOM 0 HG LEU A 27 -2.886 -0.327 0.268 1.00 0.19 H new ATOM 0 HD11 LEU A 27 -2.548 -0.264 2.698 1.00 0.75 H new ATOM 0 HD12 LEU A 27 -4.144 -0.919 2.260 1.00 0.75 H new ATOM 0 HD13 LEU A 27 -2.841 -2.018 2.772 1.00 0.75 H new ATOM 0 HD21 LEU A 27 -0.679 -0.572 1.275 1.00 0.70 H new ATOM 0 HD22 LEU A 27 -0.896 -2.339 1.291 1.00 0.70 H new ATOM 0 HD23 LEU A 27 -0.825 -1.464 -0.258 1.00 0.70 H new ATOM 420 N LYS A 28 -3.389 -5.196 -1.657 1.00 0.13 N ATOM 421 CA LYS A 28 -3.951 -6.420 -2.221 1.00 0.20 C ATOM 422 C LYS A 28 -3.476 -7.643 -1.434 1.00 0.27 C ATOM 423 O LYS A 28 -4.269 -8.541 -1.150 1.00 0.38 O ATOM 424 CB LYS A 28 -3.589 -6.596 -3.709 1.00 0.25 C ATOM 425 CG LYS A 28 -4.391 -5.750 -4.672 1.00 0.34 C ATOM 426 CD LYS A 28 -5.816 -6.176 -4.611 1.00 1.34 C ATOM 427 CE LYS A 28 -6.112 -7.352 -5.525 1.00 1.74 C ATOM 428 NZ LYS A 28 -7.506 -7.837 -5.350 1.00 2.53 N ATOM 0 H LYS A 28 -2.881 -4.615 -2.324 1.00 0.13 H new ATOM 0 HA LYS A 28 -5.035 -6.332 -2.146 1.00 0.20 H new ATOM 0 HB2 LYS A 28 -2.532 -6.363 -3.839 1.00 0.25 H new ATOM 0 HB3 LYS A 28 -3.719 -7.645 -3.976 1.00 0.25 H new ATOM 0 HG2 LYS A 28 -4.301 -4.695 -4.413 1.00 0.34 H new ATOM 0 HG3 LYS A 28 -4.006 -5.864 -5.685 1.00 0.34 H new ATOM 0 HD2 LYS A 28 -6.068 -6.445 -3.585 1.00 1.34 H new ATOM 0 HD3 LYS A 28 -6.455 -5.337 -4.886 1.00 1.34 H new ATOM 0 HE2 LYS A 28 -5.955 -7.057 -6.563 1.00 1.74 H new ATOM 0 HE3 LYS A 28 -5.414 -8.163 -5.315 1.00 1.74 H new ATOM 0 HZ1 LYS A 28 -7.677 -8.640 -5.988 1.00 2.53 H new ATOM 0 HZ2 LYS A 28 -7.647 -8.141 -4.365 1.00 2.53 H new ATOM 0 HZ3 LYS A 28 -8.171 -7.070 -5.574 1.00 2.53 H new ATOM 442 N GLN A 29 -2.185 -7.677 -1.078 1.00 0.30 N ATOM 443 CA GLN A 29 -1.665 -8.733 -0.229 1.00 0.48 C ATOM 444 C GLN A 29 -2.408 -8.766 1.097 1.00 0.37 C ATOM 445 O GLN A 29 -2.914 -9.797 1.541 1.00 0.49 O ATOM 446 CB GLN A 29 -0.204 -8.461 0.089 1.00 0.75 C ATOM 447 CG GLN A 29 0.811 -9.111 -0.805 1.00 0.84 C ATOM 448 CD GLN A 29 0.942 -8.440 -2.144 1.00 0.77 C ATOM 449 OE1 GLN A 29 0.320 -8.844 -3.128 1.00 1.50 O ATOM 450 NE2 GLN A 29 1.727 -7.375 -2.177 1.00 0.55 N ATOM 0 H GLN A 29 -1.493 -6.986 -1.367 1.00 0.30 H new ATOM 0 HA GLN A 29 -1.787 -9.678 -0.759 1.00 0.48 H new ATOM 0 HB2 GLN A 29 -0.044 -7.383 0.059 1.00 0.75 H new ATOM 0 HB3 GLN A 29 -0.012 -8.783 1.112 1.00 0.75 H new ATOM 0 HG2 GLN A 29 1.781 -9.104 -0.307 1.00 0.84 H new ATOM 0 HG3 GLN A 29 0.537 -10.155 -0.955 1.00 0.84 H new ATOM 0 HE21 GLN A 29 2.222 -7.080 -1.335 1.00 0.55 H new ATOM 0 HE22 GLN A 29 1.837 -6.850 -3.044 1.00 0.55 H new ATOM 459 N THR A 30 -2.458 -7.600 1.707 1.00 0.26 N ATOM 460 CA THR A 30 -2.825 -7.446 3.091 1.00 0.27 C ATOM 461 C THR A 30 -4.285 -7.060 3.279 1.00 0.23 C ATOM 462 O THR A 30 -4.722 -6.742 4.385 1.00 0.31 O ATOM 463 CB THR A 30 -1.945 -6.353 3.678 1.00 0.28 C ATOM 464 OG1 THR A 30 -2.114 -5.140 2.930 1.00 0.27 O ATOM 465 CG2 THR A 30 -0.485 -6.766 3.646 1.00 0.33 C ATOM 0 H THR A 30 -2.240 -6.719 1.242 1.00 0.26 H new ATOM 0 HA THR A 30 -2.685 -8.404 3.591 1.00 0.27 H new ATOM 0 HB THR A 30 -2.242 -6.191 4.714 1.00 0.28 H new ATOM 0 HG1 THR A 30 -1.515 -5.148 2.155 1.00 0.27 H new ATOM 0 HG21 THR A 30 0.128 -5.970 4.070 1.00 0.33 H new ATOM 0 HG22 THR A 30 -0.352 -7.677 4.229 1.00 0.33 H new ATOM 0 HG23 THR A 30 -0.181 -6.948 2.615 1.00 0.33 H new ATOM 473 N ASN A 31 -5.018 -7.089 2.180 1.00 0.19 N ATOM 474 CA ASN A 31 -6.393 -6.615 2.133 1.00 0.19 C ATOM 475 C ASN A 31 -6.521 -5.209 2.711 1.00 0.20 C ATOM 476 O ASN A 31 -7.383 -4.941 3.551 1.00 0.28 O ATOM 477 CB ASN A 31 -7.339 -7.587 2.843 1.00 0.26 C ATOM 478 CG ASN A 31 -7.544 -8.869 2.058 1.00 0.68 C ATOM 479 OD1 ASN A 31 -8.444 -8.961 1.220 1.00 1.38 O ATOM 480 ND2 ASN A 31 -6.717 -9.869 2.320 1.00 1.15 N ATOM 0 H ASN A 31 -4.675 -7.444 1.288 1.00 0.19 H new ATOM 0 HA ASN A 31 -6.685 -6.568 1.084 1.00 0.19 H new ATOM 0 HB2 ASN A 31 -6.938 -7.827 3.828 1.00 0.26 H new ATOM 0 HB3 ASN A 31 -8.303 -7.102 3.001 1.00 0.26 H new ATOM 0 HD21 ASN A 31 -6.812 -10.754 1.821 1.00 1.15 H new ATOM 0 HD22 ASN A 31 -5.984 -9.755 3.020 1.00 1.15 H new ATOM 487 N GLY A 32 -5.672 -4.304 2.232 1.00 0.17 N ATOM 488 CA GLY A 32 -5.813 -2.916 2.563 1.00 0.21 C ATOM 489 C GLY A 32 -5.365 -2.490 3.970 1.00 0.21 C ATOM 490 O GLY A 32 -5.976 -1.579 4.531 1.00 0.33 O ATOM 0 H GLY A 32 -4.887 -4.520 1.617 1.00 0.17 H new ATOM 0 HA2 GLY A 32 -5.247 -2.334 1.836 1.00 0.21 H new ATOM 0 HA3 GLY A 32 -6.861 -2.643 2.443 1.00 0.21 H new ATOM 494 N ASN A 33 -4.336 -3.108 4.576 1.00 0.19 N ATOM 495 CA ASN A 33 -3.799 -2.554 5.808 1.00 0.23 C ATOM 496 C ASN A 33 -2.344 -2.086 5.622 1.00 0.21 C ATOM 497 O ASN A 33 -1.562 -2.715 4.912 1.00 0.30 O ATOM 498 CB ASN A 33 -4.001 -3.535 6.962 1.00 0.28 C ATOM 499 CG ASN A 33 -2.888 -4.533 7.188 1.00 0.33 C ATOM 500 OD1 ASN A 33 -2.599 -4.910 8.322 1.00 0.63 O ATOM 501 ND2 ASN A 33 -2.268 -4.962 6.128 1.00 0.38 N ATOM 0 H ASN A 33 -3.882 -3.958 4.241 1.00 0.19 H new ATOM 0 HA ASN A 33 -4.354 -1.654 6.075 1.00 0.23 H new ATOM 0 HB2 ASN A 33 -4.140 -2.962 7.879 1.00 0.28 H new ATOM 0 HB3 ASN A 33 -4.925 -4.085 6.787 1.00 0.28 H new ATOM 0 HD21 ASN A 33 -1.509 -5.638 6.219 1.00 0.38 H new ATOM 0 HD22 ASN A 33 -2.540 -4.623 5.205 1.00 0.38 H new ATOM 508 N ALA A 34 -2.006 -0.953 6.237 1.00 0.20 N ATOM 509 CA ALA A 34 -0.824 -0.179 5.839 1.00 0.25 C ATOM 510 C ALA A 34 0.519 -0.679 6.352 1.00 0.23 C ATOM 511 O ALA A 34 1.518 -0.564 5.643 1.00 0.35 O ATOM 512 CB ALA A 34 -1.007 1.278 6.224 1.00 0.38 C ATOM 0 H ALA A 34 -2.531 -0.549 7.012 1.00 0.20 H new ATOM 0 HA ALA A 34 -0.769 -0.309 4.758 1.00 0.25 H new ATOM 0 HB1 ALA A 34 -0.126 1.847 5.926 1.00 0.38 H new ATOM 0 HB2 ALA A 34 -1.886 1.680 5.720 1.00 0.38 H new ATOM 0 HB3 ALA A 34 -1.140 1.355 7.303 1.00 0.38 H new ATOM 518 N GLU A 35 0.585 -1.199 7.556 1.00 0.24 N ATOM 519 CA GLU A 35 1.832 -1.630 8.096 1.00 0.26 C ATOM 520 C GLU A 35 2.379 -2.765 7.296 1.00 0.20 C ATOM 521 O GLU A 35 3.509 -2.765 6.794 1.00 0.19 O ATOM 522 CB GLU A 35 1.598 -2.052 9.521 1.00 0.39 C ATOM 523 CG GLU A 35 2.630 -1.559 10.467 1.00 0.69 C ATOM 524 CD GLU A 35 3.657 -2.608 10.839 1.00 1.48 C ATOM 525 OE1 GLU A 35 4.613 -2.803 10.056 1.00 1.82 O ATOM 526 OE2 GLU A 35 3.525 -3.232 11.909 1.00 2.04 O ATOM 0 H GLU A 35 -0.217 -1.329 8.172 1.00 0.24 H new ATOM 0 HA GLU A 35 2.560 -0.820 8.061 1.00 0.26 H new ATOM 0 HB2 GLU A 35 0.621 -1.690 9.842 1.00 0.39 H new ATOM 0 HB3 GLU A 35 1.566 -3.141 9.568 1.00 0.39 H new ATOM 0 HG2 GLU A 35 3.140 -0.704 10.023 1.00 0.69 H new ATOM 0 HG3 GLU A 35 2.141 -1.203 11.374 1.00 0.69 H new ATOM 533 N PHE A 36 1.505 -3.693 7.156 1.00 0.19 N ATOM 534 CA PHE A 36 1.745 -4.894 6.404 1.00 0.21 C ATOM 535 C PHE A 36 1.962 -4.565 4.948 1.00 0.21 C ATOM 536 O PHE A 36 2.583 -5.321 4.203 1.00 0.30 O ATOM 537 CB PHE A 36 0.553 -5.807 6.599 1.00 0.26 C ATOM 538 CG PHE A 36 0.673 -6.597 7.853 1.00 0.35 C ATOM 539 CD1 PHE A 36 0.801 -5.928 9.047 1.00 0.39 C ATOM 540 CD2 PHE A 36 0.682 -7.981 7.855 1.00 0.45 C ATOM 541 CE1 PHE A 36 0.937 -6.591 10.211 1.00 0.50 C ATOM 542 CE2 PHE A 36 0.816 -8.673 9.045 1.00 0.56 C ATOM 543 CZ PHE A 36 0.944 -7.972 10.231 1.00 0.57 C ATOM 0 H PHE A 36 0.573 -3.648 7.568 1.00 0.19 H new ATOM 0 HA PHE A 36 2.647 -5.396 6.753 1.00 0.21 H new ATOM 0 HB2 PHE A 36 -0.361 -5.213 6.627 1.00 0.26 H new ATOM 0 HB3 PHE A 36 0.468 -6.483 5.748 1.00 0.26 H new ATOM 0 HD1 PHE A 36 0.792 -4.848 9.052 1.00 0.39 H new ATOM 0 HD2 PHE A 36 0.584 -8.522 6.925 1.00 0.45 H new ATOM 0 HE1 PHE A 36 1.041 -6.040 11.134 1.00 0.50 H new ATOM 0 HE2 PHE A 36 0.821 -9.753 9.048 1.00 0.56 H new ATOM 0 HZ PHE A 36 1.049 -8.501 11.167 1.00 0.57 H new ATOM 553 N ALA A 37 1.456 -3.413 4.560 1.00 0.27 N ATOM 554 CA ALA A 37 1.567 -2.950 3.205 1.00 0.40 C ATOM 555 C ALA A 37 2.993 -2.617 2.854 1.00 0.29 C ATOM 556 O ALA A 37 3.531 -3.114 1.883 1.00 0.28 O ATOM 557 CB ALA A 37 0.715 -1.728 3.047 1.00 0.64 C ATOM 0 H ALA A 37 0.957 -2.776 5.181 1.00 0.27 H new ATOM 0 HA ALA A 37 1.233 -3.742 2.535 1.00 0.40 H new ATOM 0 HB1 ALA A 37 0.788 -1.363 2.022 1.00 0.64 H new ATOM 0 HB2 ALA A 37 -0.323 -1.976 3.270 1.00 0.64 H new ATOM 0 HB3 ALA A 37 1.059 -0.954 3.733 1.00 0.64 H new ATOM 563 N ALA A 38 3.592 -1.777 3.658 1.00 0.29 N ATOM 564 CA ALA A 38 4.944 -1.335 3.438 1.00 0.29 C ATOM 565 C ALA A 38 5.868 -2.522 3.404 1.00 0.19 C ATOM 566 O ALA A 38 6.673 -2.661 2.501 1.00 0.19 O ATOM 567 CB ALA A 38 5.368 -0.376 4.526 1.00 0.40 C ATOM 0 H ALA A 38 3.153 -1.379 4.488 1.00 0.29 H new ATOM 0 HA ALA A 38 4.994 -0.816 2.481 1.00 0.29 H new ATOM 0 HB1 ALA A 38 6.393 -0.051 4.345 1.00 0.40 H new ATOM 0 HB2 ALA A 38 4.707 0.491 4.525 1.00 0.40 H new ATOM 0 HB3 ALA A 38 5.311 -0.875 5.493 1.00 0.40 H new ATOM 573 N SER A 39 5.667 -3.429 4.336 1.00 0.17 N ATOM 574 CA SER A 39 6.557 -4.549 4.509 1.00 0.25 C ATOM 575 C SER A 39 6.403 -5.475 3.331 1.00 0.29 C ATOM 576 O SER A 39 7.321 -6.213 2.969 1.00 0.38 O ATOM 577 CB SER A 39 6.221 -5.275 5.807 1.00 0.34 C ATOM 578 OG SER A 39 6.272 -4.386 6.910 1.00 0.38 O ATOM 0 H SER A 39 4.885 -3.408 4.990 1.00 0.17 H new ATOM 0 HA SER A 39 7.590 -4.205 4.565 1.00 0.25 H new ATOM 0 HB2 SER A 39 5.227 -5.716 5.735 1.00 0.34 H new ATOM 0 HB3 SER A 39 6.922 -6.095 5.962 1.00 0.34 H new ATOM 0 HG SER A 39 5.451 -3.851 6.937 1.00 0.38 H new ATOM 584 N LEU A 40 5.231 -5.415 2.717 1.00 0.29 N ATOM 585 CA LEU A 40 4.964 -6.200 1.568 1.00 0.39 C ATOM 586 C LEU A 40 5.513 -5.512 0.355 1.00 0.40 C ATOM 587 O LEU A 40 6.227 -6.122 -0.432 1.00 0.56 O ATOM 588 CB LEU A 40 3.470 -6.389 1.417 1.00 0.45 C ATOM 589 CG LEU A 40 3.031 -7.823 1.135 1.00 0.48 C ATOM 590 CD1 LEU A 40 3.967 -8.490 0.135 1.00 0.84 C ATOM 591 CD2 LEU A 40 2.963 -8.622 2.429 1.00 1.12 C ATOM 0 H LEU A 40 4.458 -4.820 3.014 1.00 0.29 H new ATOM 0 HA LEU A 40 5.439 -7.175 1.676 1.00 0.39 H new ATOM 0 HB2 LEU A 40 2.981 -6.047 2.329 1.00 0.45 H new ATOM 0 HB3 LEU A 40 3.117 -5.750 0.607 1.00 0.45 H new ATOM 0 HG LEU A 40 2.034 -7.796 0.695 1.00 0.48 H new ATOM 0 HD11 LEU A 40 3.634 -9.511 -0.050 1.00 0.84 H new ATOM 0 HD12 LEU A 40 3.959 -7.930 -0.800 1.00 0.84 H new ATOM 0 HD13 LEU A 40 4.979 -8.506 0.539 1.00 0.84 H new ATOM 0 HD21 LEU A 40 2.648 -9.642 2.210 1.00 1.12 H new ATOM 0 HD22 LEU A 40 3.946 -8.638 2.899 1.00 1.12 H new ATOM 0 HD23 LEU A 40 2.245 -8.158 3.106 1.00 1.12 H new ATOM 603 N LEU A 41 5.220 -4.225 0.221 1.00 0.29 N ATOM 604 CA LEU A 41 5.572 -3.522 -0.974 1.00 0.30 C ATOM 605 C LEU A 41 7.082 -3.436 -1.064 1.00 0.28 C ATOM 606 O LEU A 41 7.654 -3.374 -2.155 1.00 0.34 O ATOM 607 CB LEU A 41 4.843 -2.185 -1.043 1.00 0.31 C ATOM 608 CG LEU A 41 5.329 -1.084 -0.134 1.00 0.26 C ATOM 609 CD1 LEU A 41 6.654 -0.586 -0.604 1.00 0.65 C ATOM 610 CD2 LEU A 41 4.304 0.020 -0.086 1.00 0.43 C ATOM 0 H LEU A 41 4.743 -3.663 0.927 1.00 0.29 H new ATOM 0 HA LEU A 41 5.241 -4.060 -1.862 1.00 0.30 H new ATOM 0 HB2 LEU A 41 4.898 -1.823 -2.070 1.00 0.31 H new ATOM 0 HB3 LEU A 41 3.790 -2.363 -0.824 1.00 0.31 H new ATOM 0 HG LEU A 41 5.459 -1.468 0.878 1.00 0.26 H new ATOM 0 HD11 LEU A 41 6.999 0.209 0.057 1.00 0.65 H new ATOM 0 HD12 LEU A 41 7.374 -1.404 -0.595 1.00 0.65 H new ATOM 0 HD13 LEU A 41 6.558 -0.199 -1.618 1.00 0.65 H new ATOM 0 HD21 LEU A 41 4.656 0.815 0.571 1.00 0.43 H new ATOM 0 HD22 LEU A 41 4.152 0.419 -1.089 1.00 0.43 H new ATOM 0 HD23 LEU A 41 3.362 -0.375 0.294 1.00 0.43 H new ATOM 622 N PHE A 42 7.705 -3.435 0.117 1.00 0.25 N ATOM 623 CA PHE A 42 9.141 -3.363 0.262 1.00 0.27 C ATOM 624 C PHE A 42 9.839 -4.445 -0.556 1.00 0.34 C ATOM 625 O PHE A 42 11.046 -4.374 -0.784 1.00 0.41 O ATOM 626 CB PHE A 42 9.530 -3.506 1.721 1.00 0.22 C ATOM 627 CG PHE A 42 9.997 -2.225 2.262 1.00 0.20 C ATOM 628 CD1 PHE A 42 9.064 -1.285 2.500 1.00 0.20 C ATOM 629 CD2 PHE A 42 11.331 -1.941 2.487 1.00 0.25 C ATOM 630 CE1 PHE A 42 9.402 -0.061 2.970 1.00 0.28 C ATOM 631 CE2 PHE A 42 11.700 -0.701 2.971 1.00 0.31 C ATOM 632 CZ PHE A 42 10.726 0.249 3.212 1.00 0.32 C ATOM 0 H PHE A 42 7.208 -3.485 1.007 1.00 0.25 H new ATOM 0 HA PHE A 42 9.460 -2.389 -0.109 1.00 0.27 H new ATOM 0 HB2 PHE A 42 8.675 -3.860 2.297 1.00 0.22 H new ATOM 0 HB3 PHE A 42 10.314 -4.256 1.821 1.00 0.22 H new ATOM 0 HD1 PHE A 42 8.025 -1.511 2.312 1.00 0.20 H new ATOM 0 HD2 PHE A 42 12.084 -2.688 2.285 1.00 0.25 H new ATOM 0 HE1 PHE A 42 8.634 0.675 3.156 1.00 0.28 H new ATOM 0 HE2 PHE A 42 12.739 -0.476 3.159 1.00 0.31 H new ATOM 0 HZ PHE A 42 10.998 1.225 3.586 1.00 0.32 H new ATOM 642 N GLN A 43 9.067 -5.463 -0.979 1.00 0.37 N ATOM 643 CA GLN A 43 9.614 -6.566 -1.778 1.00 0.48 C ATOM 644 C GLN A 43 10.258 -6.044 -3.059 1.00 1.01 C ATOM 645 O GLN A 43 11.133 -6.685 -3.642 1.00 1.03 O ATOM 646 CB GLN A 43 8.523 -7.594 -2.130 1.00 0.68 C ATOM 647 CG GLN A 43 7.815 -7.332 -3.457 1.00 1.15 C ATOM 648 CD GLN A 43 6.316 -7.187 -3.312 1.00 1.34 C ATOM 649 OE1 GLN A 43 5.572 -8.162 -3.388 1.00 2.22 O ATOM 650 NE2 GLN A 43 5.862 -5.962 -3.123 1.00 1.11 N ATOM 0 H GLN A 43 8.070 -5.541 -0.781 1.00 0.37 H new ATOM 0 HA GLN A 43 10.375 -7.058 -1.173 1.00 0.48 H new ATOM 0 HB2 GLN A 43 8.973 -8.586 -2.162 1.00 0.68 H new ATOM 0 HB3 GLN A 43 7.781 -7.606 -1.332 1.00 0.68 H new ATOM 0 HG2 GLN A 43 8.220 -6.425 -3.905 1.00 1.15 H new ATOM 0 HG3 GLN A 43 8.030 -8.150 -4.144 1.00 1.15 H new ATOM 0 HE21 GLN A 43 6.514 -5.180 -3.066 1.00 1.11 H new ATOM 0 HE22 GLN A 43 4.859 -5.798 -3.034 1.00 1.11 H new ATOM 659 N SER A 44 9.815 -4.875 -3.472 1.00 1.58 N ATOM 660 CA SER A 44 10.286 -4.259 -4.698 1.00 2.26 C ATOM 661 C SER A 44 10.937 -2.916 -4.381 1.00 2.35 C ATOM 662 O SER A 44 10.210 -1.904 -4.304 1.00 2.64 O ATOM 663 CB SER A 44 9.117 -4.077 -5.677 1.00 2.99 C ATOM 664 OG SER A 44 9.564 -3.628 -6.947 1.00 3.51 O ATOM 665 OXT SER A 44 12.168 -2.883 -4.194 1.00 2.76 O ATOM 0 H SER A 44 9.119 -4.324 -2.969 1.00 1.58 H new ATOM 0 HA SER A 44 11.028 -4.906 -5.166 1.00 2.26 H new ATOM 0 HB2 SER A 44 8.586 -5.022 -5.791 1.00 2.99 H new ATOM 0 HB3 SER A 44 8.406 -3.360 -5.266 1.00 2.99 H new ATOM 0 HG SER A 44 8.796 -3.524 -7.546 1.00 3.51 H new TER 671 SER A 44