USER MOD reduce.3.24.130724 H: found=0, std=0, add=620, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 523 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 31 MET CE :methyl -173:sc= -1.62 (180deg=-0.718) USER MOD Set 1.2: A 53 THR OG1 : rot -69:sc= -1.25 USER MOD Single : A 1 MET CE :methyl 161:sc= -0.125 (180deg=-0.694) USER MOD Single : A 1 MET N :NH3+ -132:sc= 0.00255 (180deg=-0.362) USER MOD Single : A 2 GLN : amide:sc=-0.00814 K(o=-0.0081,f=-0.98) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc=-0.00337 USER MOD Single : A 15 SER OG : rot -31:sc= -1.08 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 LYS NZ :NH3+ -169:sc=-0.00997 (180deg=-0.17) USER MOD Single : A 28 SER OG : rot 74:sc= 0.548 USER MOD Single : A 35 SER OG : rot 180:sc= -0.0834 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 38 HIS : no HD1:sc= -0.618 X(o=-0.62,f=-0.22) USER MOD Single : A 50 HIS : no HD1:sc= -0.379 K(o=-0.38,f=-1.9) USER MOD Single : A 57 SER OG : rot 24:sc=0.000824 USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 LYS NZ :NH3+ 157:sc= 1.24 (180deg=1.07) USER MOD Single : A 75 GLN : amide:sc= -0.583 K(o=-0.58,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 1.296 14.240 -5.102 1.00 3.33 N ATOM 2 CA MET A 1 0.228 13.814 -4.160 1.00 2.78 C ATOM 3 C MET A 1 0.826 13.154 -2.924 1.00 2.08 C ATOM 4 O MET A 1 2.013 12.830 -2.893 1.00 2.36 O ATOM 5 CB MET A 1 -0.729 12.842 -4.854 1.00 2.93 C ATOM 6 CG MET A 1 -1.425 13.434 -6.069 1.00 3.53 C ATOM 7 SD MET A 1 -2.480 12.240 -6.913 1.00 4.37 S ATOM 8 CE MET A 1 -3.620 11.810 -5.601 1.00 5.17 C ATOM 0 H1 MET A 1 1.123 15.220 -5.403 1.00 3.33 H new ATOM 0 H2 MET A 1 2.220 14.181 -4.629 1.00 3.33 H new ATOM 0 H3 MET A 1 1.293 13.617 -5.935 1.00 3.33 H new ATOM 0 HA MET A 1 -0.323 14.701 -3.847 1.00 2.78 H new ATOM 0 HB2 MET A 1 -0.174 11.955 -5.160 1.00 2.93 H new ATOM 0 HB3 MET A 1 -1.483 12.514 -4.138 1.00 2.93 H new ATOM 0 HG2 MET A 1 -2.026 14.289 -5.758 1.00 3.53 H new ATOM 0 HG3 MET A 1 -0.675 13.808 -6.766 1.00 3.53 H new ATOM 0 HE1 MET A 1 -4.515 11.360 -6.030 1.00 5.17 H new ATOM 0 HE2 MET A 1 -3.145 11.099 -4.925 1.00 5.17 H new ATOM 0 HE3 MET A 1 -3.895 12.709 -5.049 1.00 5.17 H new ATOM 18 N GLN A 2 -0.004 12.954 -1.906 1.00 1.56 N ATOM 19 CA GLN A 2 0.444 12.330 -0.666 1.00 0.99 C ATOM 20 C GLN A 2 -0.496 11.202 -0.254 1.00 0.83 C ATOM 21 O GLN A 2 -1.594 11.066 -0.793 1.00 1.25 O ATOM 22 CB GLN A 2 0.528 13.373 0.450 1.00 1.05 C ATOM 23 CG GLN A 2 -0.795 14.045 0.754 1.00 1.64 C ATOM 24 CD GLN A 2 -0.650 15.214 1.710 1.00 2.33 C ATOM 25 OE1 GLN A 2 0.381 15.885 1.737 1.00 2.91 O ATOM 26 NE2 GLN A 2 -1.687 15.462 2.501 1.00 2.94 N ATOM 0 H GLN A 2 -0.990 13.215 -1.915 1.00 1.56 H new ATOM 0 HA GLN A 2 1.434 11.908 -0.837 1.00 0.99 H new ATOM 0 HB2 GLN A 2 0.899 12.894 1.356 1.00 1.05 H new ATOM 0 HB3 GLN A 2 1.257 14.134 0.170 1.00 1.05 H new ATOM 0 HG2 GLN A 2 -1.243 14.395 -0.176 1.00 1.64 H new ATOM 0 HG3 GLN A 2 -1.480 13.313 1.182 1.00 1.64 H new ATOM 0 HE21 GLN A 2 -2.522 14.879 2.445 1.00 2.94 H new ATOM 0 HE22 GLN A 2 -1.648 16.235 3.165 1.00 2.94 H new ATOM 33 N PHE A 3 -0.057 10.396 0.708 1.00 0.64 N ATOM 34 CA PHE A 3 -0.857 9.278 1.194 1.00 0.59 C ATOM 35 C PHE A 3 -1.269 9.498 2.644 1.00 0.50 C ATOM 36 O PHE A 3 -0.460 9.356 3.560 1.00 0.55 O ATOM 37 CB PHE A 3 -0.069 7.974 1.068 1.00 0.80 C ATOM 38 CG PHE A 3 0.421 7.707 -0.326 1.00 0.75 C ATOM 39 CD1 PHE A 3 1.568 8.324 -0.800 1.00 0.80 C ATOM 40 CD2 PHE A 3 -0.268 6.846 -1.164 1.00 1.47 C ATOM 41 CE1 PHE A 3 2.021 8.083 -2.085 1.00 1.39 C ATOM 42 CE2 PHE A 3 0.178 6.603 -2.449 1.00 2.25 C ATOM 43 CZ PHE A 3 1.324 7.222 -2.909 1.00 2.18 C ATOM 0 H PHE A 3 0.849 10.497 1.166 1.00 0.64 H new ATOM 0 HA PHE A 3 -1.759 9.212 0.585 1.00 0.59 H new ATOM 0 HB2 PHE A 3 0.784 8.007 1.745 1.00 0.80 H new ATOM 0 HB3 PHE A 3 -0.699 7.145 1.389 1.00 0.80 H new ATOM 0 HD1 PHE A 3 2.114 9.000 -0.159 1.00 0.80 H new ATOM 0 HD2 PHE A 3 -1.164 6.359 -0.809 1.00 1.47 H new ATOM 0 HE1 PHE A 3 2.918 8.567 -2.443 1.00 1.39 H new ATOM 0 HE2 PHE A 3 -0.369 5.930 -3.093 1.00 2.25 H new ATOM 0 HZ PHE A 3 1.675 7.033 -3.913 1.00 2.18 H new ATOM 52 N THR A 4 -2.535 9.848 2.844 1.00 0.53 N ATOM 53 CA THR A 4 -3.055 10.087 4.183 1.00 0.49 C ATOM 54 C THR A 4 -3.828 8.877 4.697 1.00 0.45 C ATOM 55 O THR A 4 -4.324 8.070 3.910 1.00 0.45 O ATOM 56 CB THR A 4 -3.973 11.323 4.215 1.00 0.57 C ATOM 57 OG1 THR A 4 -4.987 11.206 3.208 1.00 0.61 O ATOM 58 CG2 THR A 4 -3.174 12.596 3.989 1.00 0.66 C ATOM 0 H THR A 4 -3.218 9.972 2.097 1.00 0.53 H new ATOM 0 HA THR A 4 -2.196 10.265 4.830 1.00 0.49 H new ATOM 0 HB THR A 4 -4.441 11.376 5.198 1.00 0.57 H new ATOM 0 HG1 THR A 4 -5.568 11.995 3.236 1.00 0.61 H new ATOM 0 HG21 THR A 4 -3.844 13.456 4.016 1.00 0.66 H new ATOM 0 HG22 THR A 4 -2.422 12.697 4.771 1.00 0.66 H new ATOM 0 HG23 THR A 4 -2.682 12.549 3.017 1.00 0.66 H new ATOM 66 N PRO A 5 -3.937 8.731 6.028 1.00 0.47 N ATOM 67 CA PRO A 5 -4.652 7.611 6.640 1.00 0.51 C ATOM 68 C PRO A 5 -6.164 7.732 6.478 1.00 0.51 C ATOM 69 O PRO A 5 -6.851 8.274 7.344 1.00 0.65 O ATOM 70 CB PRO A 5 -4.260 7.704 8.114 1.00 0.62 C ATOM 71 CG PRO A 5 -3.945 9.143 8.333 1.00 0.58 C ATOM 72 CD PRO A 5 -3.367 9.645 7.038 1.00 0.53 C ATOM 0 HA PRO A 5 -4.393 6.659 6.177 1.00 0.51 H new ATOM 0 HB2 PRO A 5 -5.073 7.374 8.761 1.00 0.62 H new ATOM 0 HB3 PRO A 5 -3.400 7.072 8.335 1.00 0.62 H new ATOM 0 HG2 PRO A 5 -4.841 9.702 8.602 1.00 0.58 H new ATOM 0 HG3 PRO A 5 -3.235 9.267 9.151 1.00 0.58 H new ATOM 0 HD2 PRO A 5 -3.650 10.680 6.847 1.00 0.53 H new ATOM 0 HD3 PRO A 5 -2.278 9.608 7.044 1.00 0.53 H new ATOM 77 N ASP A 6 -6.674 7.225 5.358 1.00 0.74 N ATOM 78 CA ASP A 6 -8.106 7.273 5.078 1.00 0.84 C ATOM 79 C ASP A 6 -8.415 6.674 3.709 1.00 0.71 C ATOM 80 O ASP A 6 -9.193 5.728 3.598 1.00 0.67 O ATOM 81 CB ASP A 6 -8.613 8.716 5.140 1.00 1.07 C ATOM 82 CG ASP A 6 -10.084 8.825 4.786 1.00 2.06 C ATOM 83 OD1 ASP A 6 -10.929 8.525 5.657 1.00 2.69 O ATOM 84 OD2 ASP A 6 -10.392 9.213 3.639 1.00 2.51 O ATOM 0 H ASP A 6 -6.117 6.777 4.630 1.00 0.74 H new ATOM 0 HA ASP A 6 -8.617 6.682 5.838 1.00 0.84 H new ATOM 0 HB2 ASP A 6 -8.453 9.112 6.143 1.00 1.07 H new ATOM 0 HB3 ASP A 6 -8.030 9.333 4.456 1.00 1.07 H new ATOM 88 N SER A 7 -7.799 7.230 2.670 1.00 0.77 N ATOM 89 CA SER A 7 -8.013 6.746 1.311 1.00 0.72 C ATOM 90 C SER A 7 -7.232 5.458 1.065 1.00 0.54 C ATOM 91 O SER A 7 -6.064 5.347 1.442 1.00 0.67 O ATOM 92 CB SER A 7 -7.599 7.812 0.295 1.00 0.96 C ATOM 93 OG SER A 7 -8.369 8.992 0.451 1.00 1.89 O ATOM 0 H SER A 7 -7.150 8.013 2.743 1.00 0.77 H new ATOM 0 HA SER A 7 -9.075 6.535 1.189 1.00 0.72 H new ATOM 0 HB2 SER A 7 -6.541 8.045 0.418 1.00 0.96 H new ATOM 0 HB3 SER A 7 -7.724 7.423 -0.716 1.00 0.96 H new ATOM 0 HG SER A 7 -8.084 9.658 -0.209 1.00 1.89 H new ATOM 98 N ALA A 8 -7.883 4.489 0.430 1.00 0.47 N ATOM 99 CA ALA A 8 -7.251 3.209 0.136 1.00 0.35 C ATOM 100 C ALA A 8 -6.325 3.312 -1.071 1.00 0.31 C ATOM 101 O ALA A 8 -6.469 4.210 -1.903 1.00 0.38 O ATOM 102 CB ALA A 8 -8.309 2.141 -0.101 1.00 0.44 C ATOM 0 H ALA A 8 -8.848 4.566 0.109 1.00 0.47 H new ATOM 0 HA ALA A 8 -6.648 2.927 0.999 1.00 0.35 H new ATOM 0 HB1 ALA A 8 -7.823 1.190 -0.320 1.00 0.44 H new ATOM 0 HB2 ALA A 8 -8.927 2.037 0.791 1.00 0.44 H new ATOM 0 HB3 ALA A 8 -8.936 2.431 -0.944 1.00 0.44 H new ATOM 108 N TRP A 9 -5.372 2.390 -1.159 1.00 0.30 N ATOM 109 CA TRP A 9 -4.420 2.374 -2.264 1.00 0.30 C ATOM 110 C TRP A 9 -4.126 0.944 -2.705 1.00 0.32 C ATOM 111 O TRP A 9 -4.481 -0.014 -2.018 1.00 0.39 O ATOM 112 CB TRP A 9 -3.121 3.072 -1.856 1.00 0.34 C ATOM 113 CG TRP A 9 -3.326 4.479 -1.387 1.00 0.35 C ATOM 114 CD1 TRP A 9 -3.621 4.883 -0.117 1.00 0.40 C ATOM 115 CD2 TRP A 9 -3.258 5.668 -2.182 1.00 0.42 C ATOM 116 NE1 TRP A 9 -3.736 6.252 -0.072 1.00 0.41 N ATOM 117 CE2 TRP A 9 -3.519 6.756 -1.327 1.00 0.42 C ATOM 118 CE3 TRP A 9 -2.999 5.918 -3.532 1.00 0.56 C ATOM 119 CZ2 TRP A 9 -3.528 8.073 -1.781 1.00 0.52 C ATOM 120 CZ3 TRP A 9 -3.008 7.226 -3.980 1.00 0.69 C ATOM 121 CH2 TRP A 9 -3.270 8.289 -3.107 1.00 0.66 C ATOM 0 H TRP A 9 -5.238 1.643 -0.477 1.00 0.30 H new ATOM 0 HA TRP A 9 -4.864 2.911 -3.102 1.00 0.30 H new ATOM 0 HB2 TRP A 9 -2.642 2.498 -1.063 1.00 0.34 H new ATOM 0 HB3 TRP A 9 -2.437 3.075 -2.704 1.00 0.34 H new ATOM 0 HD1 TRP A 9 -3.746 4.223 0.729 1.00 0.40 H new ATOM 0 HE1 TRP A 9 -3.948 6.803 0.760 1.00 0.41 H new ATOM 0 HE3 TRP A 9 -2.796 5.105 -4.213 1.00 0.56 H new ATOM 0 HZ2 TRP A 9 -3.731 8.894 -1.110 1.00 0.52 H new ATOM 0 HZ3 TRP A 9 -2.809 7.431 -5.022 1.00 0.69 H new ATOM 0 HH2 TRP A 9 -3.268 9.300 -3.488 1.00 0.66 H new ATOM 131 N LYS A 10 -3.478 0.805 -3.858 1.00 0.34 N ATOM 132 CA LYS A 10 -3.141 -0.510 -4.388 1.00 0.37 C ATOM 133 C LYS A 10 -1.632 -0.741 -4.371 1.00 0.34 C ATOM 134 O LYS A 10 -0.854 0.142 -4.728 1.00 0.34 O ATOM 135 CB LYS A 10 -3.669 -0.662 -5.816 1.00 0.43 C ATOM 136 CG LYS A 10 -5.183 -0.756 -5.903 1.00 1.01 C ATOM 137 CD LYS A 10 -5.636 -1.076 -7.319 1.00 1.03 C ATOM 138 CE LYS A 10 -7.141 -1.270 -7.394 1.00 1.28 C ATOM 139 NZ LYS A 10 -7.583 -1.644 -8.766 1.00 2.04 N ATOM 0 H LYS A 10 -3.177 1.586 -4.441 1.00 0.34 H new ATOM 0 HA LYS A 10 -3.613 -1.256 -3.749 1.00 0.37 H new ATOM 0 HB2 LYS A 10 -3.332 0.187 -6.410 1.00 0.43 H new ATOM 0 HB3 LYS A 10 -3.233 -1.556 -6.262 1.00 0.43 H new ATOM 0 HG2 LYS A 10 -5.541 -1.527 -5.221 1.00 1.01 H new ATOM 0 HG3 LYS A 10 -5.627 0.186 -5.581 1.00 1.01 H new ATOM 0 HD2 LYS A 10 -5.339 -0.268 -7.988 1.00 1.03 H new ATOM 0 HD3 LYS A 10 -5.134 -1.979 -7.667 1.00 1.03 H new ATOM 0 HE2 LYS A 10 -7.443 -2.046 -6.691 1.00 1.28 H new ATOM 0 HE3 LYS A 10 -7.642 -0.351 -7.089 1.00 1.28 H new ATOM 0 HZ1 LYS A 10 -8.616 -1.767 -8.776 1.00 2.04 H new ATOM 0 HZ2 LYS A 10 -7.317 -0.892 -9.433 1.00 2.04 H new ATOM 0 HZ3 LYS A 10 -7.125 -2.534 -9.048 1.00 2.04 H new ATOM 149 N ILE A 11 -1.227 -1.937 -3.952 1.00 0.36 N ATOM 150 CA ILE A 11 0.186 -2.290 -3.899 1.00 0.36 C ATOM 151 C ILE A 11 0.700 -2.669 -5.283 1.00 0.32 C ATOM 152 O ILE A 11 0.037 -3.397 -6.022 1.00 0.38 O ATOM 153 CB ILE A 11 0.446 -3.461 -2.927 1.00 0.41 C ATOM 154 CG1 ILE A 11 -0.004 -3.091 -1.514 1.00 0.48 C ATOM 155 CG2 ILE A 11 1.919 -3.849 -2.931 1.00 0.43 C ATOM 156 CD1 ILE A 11 0.283 -4.167 -0.489 1.00 0.56 C ATOM 0 H ILE A 11 -1.858 -2.677 -3.645 1.00 0.36 H new ATOM 0 HA ILE A 11 0.719 -1.411 -3.537 1.00 0.36 H new ATOM 0 HB ILE A 11 -0.135 -4.320 -3.264 1.00 0.41 H new ATOM 0 HG12 ILE A 11 0.494 -2.170 -1.212 1.00 0.48 H new ATOM 0 HG13 ILE A 11 -1.074 -2.886 -1.524 1.00 0.48 H new ATOM 0 HG21 ILE A 11 2.079 -4.676 -2.239 1.00 0.43 H new ATOM 0 HG22 ILE A 11 2.212 -4.154 -3.935 1.00 0.43 H new ATOM 0 HG23 ILE A 11 2.521 -2.995 -2.621 1.00 0.43 H new ATOM 0 HD11 ILE A 11 -0.062 -3.837 0.491 1.00 0.56 H new ATOM 0 HD12 ILE A 11 -0.237 -5.083 -0.768 1.00 0.56 H new ATOM 0 HD13 ILE A 11 1.356 -4.356 -0.451 1.00 0.56 H new ATOM 167 N THR A 12 1.884 -2.172 -5.625 1.00 0.28 N ATOM 168 CA THR A 12 2.491 -2.457 -6.918 1.00 0.27 C ATOM 169 C THR A 12 4.006 -2.594 -6.788 1.00 0.27 C ATOM 170 O THR A 12 4.764 -2.029 -7.574 1.00 0.30 O ATOM 171 CB THR A 12 2.162 -1.353 -7.940 1.00 0.30 C ATOM 172 OG1 THR A 12 0.761 -1.058 -7.908 1.00 0.91 O ATOM 173 CG2 THR A 12 2.556 -1.779 -9.349 1.00 0.97 C ATOM 0 H THR A 12 2.443 -1.568 -5.022 1.00 0.28 H new ATOM 0 HA THR A 12 2.076 -3.400 -7.273 1.00 0.27 H new ATOM 0 HB THR A 12 2.732 -0.463 -7.671 1.00 0.30 H new ATOM 0 HG1 THR A 12 0.560 -0.354 -8.559 1.00 0.91 H new ATOM 0 HG21 THR A 12 2.313 -0.982 -10.051 1.00 0.97 H new ATOM 0 HG22 THR A 12 3.627 -1.978 -9.383 1.00 0.97 H new ATOM 0 HG23 THR A 12 2.010 -2.682 -9.622 1.00 0.97 H new ATOM 181 N GLY A 13 4.439 -3.352 -5.786 1.00 0.29 N ATOM 182 CA GLY A 13 5.860 -3.555 -5.565 1.00 0.33 C ATOM 183 C GLY A 13 6.589 -3.993 -6.819 1.00 0.37 C ATOM 184 O GLY A 13 6.702 -5.188 -7.094 1.00 0.45 O ATOM 0 H GLY A 13 3.830 -3.830 -5.122 1.00 0.29 H new ATOM 0 HA2 GLY A 13 6.302 -2.629 -5.197 1.00 0.33 H new ATOM 0 HA3 GLY A 13 5.999 -4.306 -4.787 1.00 0.33 H new ATOM 188 N PHE A 14 7.085 -3.026 -7.583 1.00 0.34 N ATOM 189 CA PHE A 14 7.810 -3.315 -8.814 1.00 0.41 C ATOM 190 C PHE A 14 8.906 -2.282 -9.050 1.00 0.39 C ATOM 191 O PHE A 14 8.634 -1.160 -9.478 1.00 0.43 O ATOM 192 CB PHE A 14 6.849 -3.340 -10.004 1.00 0.50 C ATOM 193 CG PHE A 14 7.524 -3.645 -11.312 1.00 0.60 C ATOM 194 CD1 PHE A 14 7.682 -4.955 -11.734 1.00 0.70 C ATOM 195 CD2 PHE A 14 7.999 -2.623 -12.117 1.00 0.69 C ATOM 196 CE1 PHE A 14 8.301 -5.240 -12.937 1.00 0.81 C ATOM 197 CE2 PHE A 14 8.620 -2.901 -13.320 1.00 0.79 C ATOM 198 CZ PHE A 14 8.772 -4.209 -13.730 1.00 0.81 C ATOM 0 H PHE A 14 6.998 -2.032 -7.370 1.00 0.34 H new ATOM 0 HA PHE A 14 8.274 -4.296 -8.713 1.00 0.41 H new ATOM 0 HB2 PHE A 14 6.075 -4.086 -9.821 1.00 0.50 H new ATOM 0 HB3 PHE A 14 6.350 -2.374 -10.078 1.00 0.50 H new ATOM 0 HD1 PHE A 14 7.318 -5.763 -11.116 1.00 0.70 H new ATOM 0 HD2 PHE A 14 7.883 -1.597 -11.801 1.00 0.69 H new ATOM 0 HE1 PHE A 14 8.417 -6.265 -13.257 1.00 0.81 H new ATOM 0 HE2 PHE A 14 8.986 -2.095 -13.938 1.00 0.79 H new ATOM 0 HZ PHE A 14 9.258 -4.428 -14.669 1.00 0.81 H new ATOM 207 N SER A 15 10.144 -2.666 -8.766 1.00 0.40 N ATOM 208 CA SER A 15 11.282 -1.772 -8.943 1.00 0.41 C ATOM 209 C SER A 15 11.990 -2.040 -10.265 1.00 0.43 C ATOM 210 O SER A 15 11.578 -2.905 -11.036 1.00 0.48 O ATOM 211 CB SER A 15 12.268 -1.934 -7.785 1.00 0.39 C ATOM 212 OG SER A 15 11.631 -1.706 -6.539 1.00 0.76 O ATOM 0 H SER A 15 10.386 -3.591 -8.412 1.00 0.40 H new ATOM 0 HA SER A 15 10.906 -0.749 -8.955 1.00 0.41 H new ATOM 0 HB2 SER A 15 12.693 -2.938 -7.802 1.00 0.39 H new ATOM 0 HB3 SER A 15 13.096 -1.236 -7.907 1.00 0.39 H new ATOM 0 HG SER A 15 10.909 -1.054 -6.655 1.00 0.76 H new ATOM 217 N ARG A 16 13.056 -1.290 -10.519 1.00 0.57 N ATOM 218 CA ARG A 16 13.827 -1.447 -11.743 1.00 0.61 C ATOM 219 C ARG A 16 14.693 -2.703 -11.676 1.00 0.59 C ATOM 220 O ARG A 16 15.057 -3.274 -12.703 1.00 0.63 O ATOM 221 CB ARG A 16 14.706 -0.215 -11.983 1.00 0.69 C ATOM 222 CG ARG A 16 13.922 1.031 -12.373 1.00 1.14 C ATOM 223 CD ARG A 16 12.946 1.450 -11.285 1.00 1.37 C ATOM 224 NE ARG A 16 12.305 2.726 -11.589 1.00 2.19 N ATOM 225 CZ ARG A 16 11.423 3.316 -10.790 1.00 2.67 C ATOM 226 NH1 ARG A 16 11.086 2.753 -9.638 1.00 2.41 N ATOM 227 NH2 ARG A 16 10.878 4.475 -11.141 1.00 3.58 N ATOM 0 H ARG A 16 13.405 -0.566 -9.891 1.00 0.57 H new ATOM 0 HA ARG A 16 13.130 -1.549 -12.575 1.00 0.61 H new ATOM 0 HB2 ARG A 16 15.277 -0.006 -11.079 1.00 0.69 H new ATOM 0 HB3 ARG A 16 15.426 -0.441 -12.769 1.00 0.69 H new ATOM 0 HG2 ARG A 16 14.615 1.848 -12.573 1.00 1.14 H new ATOM 0 HG3 ARG A 16 13.376 0.842 -13.297 1.00 1.14 H new ATOM 0 HD2 ARG A 16 12.183 0.680 -11.166 1.00 1.37 H new ATOM 0 HD3 ARG A 16 13.473 1.526 -10.334 1.00 1.37 H new ATOM 0 HE ARG A 16 12.548 3.190 -12.464 1.00 2.19 H new ATOM 0 HH11 ARG A 16 11.504 1.864 -9.363 1.00 2.41 H new ATOM 0 HH12 ARG A 16 10.408 3.209 -9.027 1.00 2.41 H new ATOM 0 HH21 ARG A 16 11.137 4.913 -12.025 1.00 3.58 H new ATOM 0 HH22 ARG A 16 10.201 4.927 -10.527 1.00 3.58 H new ATOM 238 N ASP A 17 15.015 -3.125 -10.459 1.00 0.58 N ATOM 239 CA ASP A 17 15.832 -4.313 -10.250 1.00 0.63 C ATOM 240 C ASP A 17 15.572 -4.908 -8.870 1.00 0.57 C ATOM 241 O ASP A 17 16.490 -5.383 -8.201 1.00 0.62 O ATOM 242 CB ASP A 17 17.316 -3.974 -10.405 1.00 0.77 C ATOM 243 CG ASP A 17 18.205 -5.195 -10.268 1.00 1.61 C ATOM 244 OD1 ASP A 17 18.389 -5.914 -11.274 1.00 2.48 O ATOM 245 OD2 ASP A 17 18.718 -5.432 -9.155 1.00 1.86 O ATOM 0 H ASP A 17 14.721 -2.660 -9.600 1.00 0.58 H new ATOM 0 HA ASP A 17 15.560 -5.052 -11.004 1.00 0.63 H new ATOM 0 HB2 ASP A 17 17.481 -3.515 -11.380 1.00 0.77 H new ATOM 0 HB3 ASP A 17 17.598 -3.236 -9.654 1.00 0.77 H new ATOM 249 N ILE A 18 14.307 -4.885 -8.452 1.00 0.51 N ATOM 250 CA ILE A 18 13.911 -5.416 -7.150 1.00 0.50 C ATOM 251 C ILE A 18 14.598 -6.746 -6.849 1.00 0.50 C ATOM 252 O ILE A 18 14.618 -7.651 -7.684 1.00 0.57 O ATOM 253 CB ILE A 18 12.386 -5.618 -7.075 1.00 0.48 C ATOM 254 CG1 ILE A 18 11.980 -6.120 -5.688 1.00 0.52 C ATOM 255 CG2 ILE A 18 11.930 -6.595 -8.149 1.00 0.47 C ATOM 256 CD1 ILE A 18 10.484 -6.269 -5.514 1.00 0.56 C ATOM 0 H ILE A 18 13.536 -4.502 -9.000 1.00 0.51 H new ATOM 0 HA ILE A 18 14.221 -4.681 -6.407 1.00 0.50 H new ATOM 0 HB ILE A 18 11.900 -4.658 -7.249 1.00 0.48 H new ATOM 0 HG12 ILE A 18 12.457 -7.083 -5.505 1.00 0.52 H new ATOM 0 HG13 ILE A 18 12.358 -5.429 -4.935 1.00 0.52 H new ATOM 0 HG21 ILE A 18 10.850 -6.729 -8.085 1.00 0.47 H new ATOM 0 HG22 ILE A 18 12.189 -6.202 -9.132 1.00 0.47 H new ATOM 0 HG23 ILE A 18 12.424 -7.555 -8.001 1.00 0.47 H new ATOM 0 HD11 ILE A 18 10.269 -6.629 -4.508 1.00 0.56 H new ATOM 0 HD12 ILE A 18 10.002 -5.303 -5.665 1.00 0.56 H new ATOM 0 HD13 ILE A 18 10.102 -6.983 -6.244 1.00 0.56 H new ATOM 267 N SER A 19 15.162 -6.853 -5.652 1.00 0.57 N ATOM 268 CA SER A 19 15.850 -8.069 -5.235 1.00 0.59 C ATOM 269 C SER A 19 14.896 -9.005 -4.495 1.00 0.52 C ATOM 270 O SER A 19 13.878 -8.566 -3.959 1.00 0.50 O ATOM 271 CB SER A 19 17.042 -7.720 -4.341 1.00 0.70 C ATOM 272 OG SER A 19 18.016 -6.983 -5.059 1.00 1.50 O ATOM 0 H SER A 19 15.156 -6.111 -4.952 1.00 0.57 H new ATOM 0 HA SER A 19 16.212 -8.581 -6.127 1.00 0.59 H new ATOM 0 HB2 SER A 19 16.701 -7.140 -3.484 1.00 0.70 H new ATOM 0 HB3 SER A 19 17.488 -8.634 -3.950 1.00 0.70 H new ATOM 0 HG SER A 19 18.767 -6.770 -4.467 1.00 1.50 H new ATOM 277 N PRO A 20 15.213 -10.311 -4.457 1.00 0.54 N ATOM 278 CA PRO A 20 14.378 -11.308 -3.780 1.00 0.51 C ATOM 279 C PRO A 20 14.108 -10.938 -2.328 1.00 0.53 C ATOM 280 O PRO A 20 13.043 -11.242 -1.787 1.00 0.51 O ATOM 281 CB PRO A 20 15.204 -12.599 -3.859 1.00 0.55 C ATOM 282 CG PRO A 20 16.580 -12.163 -4.238 1.00 0.61 C ATOM 283 CD PRO A 20 16.404 -10.921 -5.060 1.00 0.61 C ATOM 0 HA PRO A 20 13.396 -11.394 -4.245 1.00 0.51 H new ATOM 0 HB2 PRO A 20 15.207 -13.123 -2.903 1.00 0.55 H new ATOM 0 HB3 PRO A 20 14.791 -13.286 -4.598 1.00 0.55 H new ATOM 0 HG2 PRO A 20 17.185 -11.964 -3.353 1.00 0.61 H new ATOM 0 HG3 PRO A 20 17.093 -12.939 -4.807 1.00 0.61 H new ATOM 0 HD2 PRO A 20 17.273 -10.265 -4.997 1.00 0.61 H new ATOM 0 HD3 PRO A 20 16.253 -11.150 -6.115 1.00 0.61 H new ATOM 288 N ALA A 21 15.077 -10.281 -1.697 1.00 0.58 N ATOM 289 CA ALA A 21 14.933 -9.860 -0.306 1.00 0.64 C ATOM 290 C ALA A 21 13.593 -9.166 -0.087 1.00 0.62 C ATOM 291 O ALA A 21 12.878 -9.454 0.872 1.00 0.65 O ATOM 292 CB ALA A 21 16.078 -8.938 0.087 1.00 0.71 C ATOM 0 H ALA A 21 15.968 -10.029 -2.125 1.00 0.58 H new ATOM 0 HA ALA A 21 14.965 -10.747 0.326 1.00 0.64 H new ATOM 0 HB1 ALA A 21 15.958 -8.632 1.126 1.00 0.71 H new ATOM 0 HB2 ALA A 21 17.025 -9.464 -0.029 1.00 0.71 H new ATOM 0 HB3 ALA A 21 16.072 -8.056 -0.554 1.00 0.71 H new ATOM 298 N TYR A 22 13.262 -8.247 -0.990 1.00 0.60 N ATOM 299 CA TYR A 22 12.005 -7.515 -0.914 1.00 0.61 C ATOM 300 C TYR A 22 10.886 -8.300 -1.592 1.00 0.54 C ATOM 301 O TYR A 22 9.812 -8.494 -1.020 1.00 0.57 O ATOM 302 CB TYR A 22 12.152 -6.141 -1.569 1.00 0.66 C ATOM 303 CG TYR A 22 13.244 -5.292 -0.958 1.00 0.90 C ATOM 304 CD1 TYR A 22 14.578 -5.503 -1.280 1.00 1.28 C ATOM 305 CD2 TYR A 22 12.938 -4.278 -0.059 1.00 0.99 C ATOM 306 CE1 TYR A 22 15.577 -4.728 -0.722 1.00 1.72 C ATOM 307 CE2 TYR A 22 13.932 -3.499 0.504 1.00 1.34 C ATOM 308 CZ TYR A 22 15.252 -3.731 0.166 1.00 1.72 C ATOM 309 OH TYR A 22 16.241 -2.955 0.724 1.00 2.17 O ATOM 0 H TYR A 22 13.850 -7.992 -1.784 1.00 0.60 H new ATOM 0 HA TYR A 22 11.749 -7.380 0.137 1.00 0.61 H new ATOM 0 HB2 TYR A 22 12.358 -6.274 -2.631 1.00 0.66 H new ATOM 0 HB3 TYR A 22 11.204 -5.608 -1.493 1.00 0.66 H new ATOM 0 HD1 TYR A 22 14.839 -6.285 -1.978 1.00 1.28 H new ATOM 0 HD2 TYR A 22 11.907 -4.095 0.204 1.00 0.99 H new ATOM 0 HE1 TYR A 22 16.610 -4.905 -0.983 1.00 1.72 H new ATOM 0 HE2 TYR A 22 13.679 -2.715 1.203 1.00 1.34 H new ATOM 0 HH TYR A 22 15.839 -2.297 1.329 1.00 2.17 H new ATOM 318 N ARG A 23 11.147 -8.749 -2.816 1.00 0.48 N ATOM 319 CA ARG A 23 10.168 -9.512 -3.582 1.00 0.44 C ATOM 320 C ARG A 23 9.715 -10.750 -2.814 1.00 0.45 C ATOM 321 O ARG A 23 8.535 -10.896 -2.496 1.00 0.45 O ATOM 322 CB ARG A 23 10.763 -9.927 -4.929 1.00 0.45 C ATOM 323 CG ARG A 23 9.811 -10.733 -5.795 1.00 0.54 C ATOM 324 CD ARG A 23 8.634 -9.892 -6.262 1.00 0.53 C ATOM 325 NE ARG A 23 7.764 -10.630 -7.174 1.00 0.70 N ATOM 326 CZ ARG A 23 6.905 -10.048 -8.005 1.00 1.08 C ATOM 327 NH1 ARG A 23 6.792 -8.726 -8.030 1.00 1.57 N ATOM 328 NH2 ARG A 23 6.154 -10.788 -8.810 1.00 1.47 N ATOM 0 H ARG A 23 12.032 -8.597 -3.300 1.00 0.48 H new ATOM 0 HA ARG A 23 9.300 -8.875 -3.751 1.00 0.44 H new ATOM 0 HB2 ARG A 23 11.066 -9.033 -5.473 1.00 0.45 H new ATOM 0 HB3 ARG A 23 11.665 -10.514 -4.753 1.00 0.45 H new ATOM 0 HG2 ARG A 23 10.347 -11.123 -6.660 1.00 0.54 H new ATOM 0 HG3 ARG A 23 9.445 -11.592 -5.233 1.00 0.54 H new ATOM 0 HD2 ARG A 23 8.058 -9.563 -5.397 1.00 0.53 H new ATOM 0 HD3 ARG A 23 9.003 -8.995 -6.759 1.00 0.53 H new ATOM 0 HE ARG A 23 7.819 -11.649 -7.173 1.00 0.70 H new ATOM 0 HH11 ARG A 23 7.365 -8.153 -7.410 1.00 1.57 H new ATOM 0 HH12 ARG A 23 6.132 -8.283 -8.669 1.00 1.57 H new ATOM 0 HH21 ARG A 23 6.235 -11.805 -8.792 1.00 1.47 H new ATOM 0 HH22 ARG A 23 5.495 -10.340 -9.447 1.00 1.47 H new ATOM 339 N GLN A 24 10.661 -11.638 -2.520 1.00 0.49 N ATOM 340 CA GLN A 24 10.361 -12.867 -1.790 1.00 0.55 C ATOM 341 C GLN A 24 9.504 -12.579 -0.560 1.00 0.58 C ATOM 342 O GLN A 24 8.679 -13.399 -0.159 1.00 0.66 O ATOM 343 CB GLN A 24 11.659 -13.561 -1.372 1.00 0.69 C ATOM 344 CG GLN A 24 11.445 -14.916 -0.717 1.00 1.52 C ATOM 345 CD GLN A 24 12.750 -15.617 -0.396 1.00 2.03 C ATOM 346 OE1 GLN A 24 13.289 -16.356 -1.220 1.00 2.61 O ATOM 347 NE2 GLN A 24 13.265 -15.391 0.806 1.00 2.69 N ATOM 0 H GLN A 24 11.642 -11.530 -2.776 1.00 0.49 H new ATOM 0 HA GLN A 24 9.799 -13.526 -2.452 1.00 0.55 H new ATOM 0 HB2 GLN A 24 12.292 -13.688 -2.250 1.00 0.69 H new ATOM 0 HB3 GLN A 24 12.200 -12.915 -0.681 1.00 0.69 H new ATOM 0 HG2 GLN A 24 10.871 -14.786 0.200 1.00 1.52 H new ATOM 0 HG3 GLN A 24 10.851 -15.546 -1.379 1.00 1.52 H new ATOM 0 HE21 GLN A 24 12.785 -14.771 1.458 1.00 2.69 H new ATOM 0 HE22 GLN A 24 14.141 -15.837 1.078 1.00 2.69 H new ATOM 354 N LYS A 25 9.708 -11.408 0.036 1.00 0.59 N ATOM 355 CA LYS A 25 8.955 -11.010 1.217 1.00 0.68 C ATOM 356 C LYS A 25 7.460 -10.971 0.917 1.00 0.61 C ATOM 357 O LYS A 25 6.664 -11.628 1.589 1.00 0.71 O ATOM 358 CB LYS A 25 9.423 -9.638 1.701 1.00 0.79 C ATOM 359 CG LYS A 25 9.037 -9.342 3.138 1.00 0.99 C ATOM 360 CD LYS A 25 9.485 -7.954 3.564 1.00 1.43 C ATOM 361 CE LYS A 25 10.984 -7.772 3.387 1.00 2.05 C ATOM 362 NZ LYS A 25 11.761 -8.812 4.118 1.00 2.59 N ATOM 0 H LYS A 25 10.390 -10.719 -0.281 1.00 0.59 H new ATOM 0 HA LYS A 25 9.133 -11.747 2.000 1.00 0.68 H new ATOM 0 HB2 LYS A 25 10.507 -9.577 1.604 1.00 0.79 H new ATOM 0 HB3 LYS A 25 9.001 -8.869 1.054 1.00 0.79 H new ATOM 0 HG2 LYS A 25 7.956 -9.426 3.249 1.00 0.99 H new ATOM 0 HG3 LYS A 25 9.484 -10.087 3.796 1.00 0.99 H new ATOM 0 HD2 LYS A 25 8.955 -7.204 2.977 1.00 1.43 H new ATOM 0 HD3 LYS A 25 9.218 -7.789 4.608 1.00 1.43 H new ATOM 0 HE2 LYS A 25 11.232 -7.813 2.326 1.00 2.05 H new ATOM 0 HE3 LYS A 25 11.274 -6.784 3.744 1.00 2.05 H new ATOM 0 HZ1 LYS A 25 12.767 -8.550 4.129 1.00 2.59 H new ATOM 0 HZ2 LYS A 25 11.411 -8.884 5.095 1.00 2.59 H new ATOM 0 HZ3 LYS A 25 11.647 -9.729 3.641 1.00 2.59 H new ATOM 372 N LEU A 26 7.085 -10.198 -0.097 1.00 0.55 N ATOM 373 CA LEU A 26 5.686 -10.072 -0.488 1.00 0.57 C ATOM 374 C LEU A 26 5.107 -11.429 -0.875 1.00 0.60 C ATOM 375 O LEU A 26 4.000 -11.783 -0.469 1.00 0.68 O ATOM 376 CB LEU A 26 5.548 -9.091 -1.654 1.00 0.55 C ATOM 377 CG LEU A 26 6.084 -7.684 -1.386 1.00 0.69 C ATOM 378 CD1 LEU A 26 5.966 -6.822 -2.634 1.00 1.30 C ATOM 379 CD2 LEU A 26 5.340 -7.045 -0.224 1.00 1.29 C ATOM 0 H LEU A 26 7.732 -9.649 -0.663 1.00 0.55 H new ATOM 0 HA LEU A 26 5.127 -9.690 0.366 1.00 0.57 H new ATOM 0 HB2 LEU A 26 6.069 -9.503 -2.518 1.00 0.55 H new ATOM 0 HB3 LEU A 26 4.494 -9.016 -1.923 1.00 0.55 H new ATOM 0 HG LEU A 26 7.138 -7.761 -1.120 1.00 0.69 H new ATOM 0 HD11 LEU A 26 6.352 -5.824 -2.425 1.00 1.30 H new ATOM 0 HD12 LEU A 26 6.542 -7.272 -3.443 1.00 1.30 H new ATOM 0 HD13 LEU A 26 4.919 -6.751 -2.930 1.00 1.30 H new ATOM 0 HD21 LEU A 26 5.734 -6.044 -0.046 1.00 1.29 H new ATOM 0 HD22 LEU A 26 4.279 -6.980 -0.463 1.00 1.29 H new ATOM 0 HD23 LEU A 26 5.474 -7.652 0.672 1.00 1.29 H new ATOM 390 N LEU A 27 5.865 -12.183 -1.666 1.00 0.59 N ATOM 391 CA LEU A 27 5.431 -13.500 -2.112 1.00 0.71 C ATOM 392 C LEU A 27 4.987 -14.360 -0.934 1.00 0.82 C ATOM 393 O LEU A 27 3.880 -14.899 -0.928 1.00 0.95 O ATOM 394 CB LEU A 27 6.562 -14.198 -2.872 1.00 0.75 C ATOM 395 CG LEU A 27 7.065 -13.457 -4.113 1.00 0.71 C ATOM 396 CD1 LEU A 27 8.209 -14.218 -4.764 1.00 0.82 C ATOM 397 CD2 LEU A 27 5.930 -13.248 -5.103 1.00 0.77 C ATOM 0 H LEU A 27 6.783 -11.903 -2.011 1.00 0.59 H new ATOM 0 HA LEU A 27 4.578 -13.368 -2.778 1.00 0.71 H new ATOM 0 HB2 LEU A 27 7.400 -14.344 -2.191 1.00 0.75 H new ATOM 0 HB3 LEU A 27 6.219 -15.188 -3.173 1.00 0.75 H new ATOM 0 HG LEU A 27 7.437 -12.480 -3.804 1.00 0.71 H new ATOM 0 HD11 LEU A 27 8.553 -13.675 -5.644 1.00 0.82 H new ATOM 0 HD12 LEU A 27 9.031 -14.316 -4.055 1.00 0.82 H new ATOM 0 HD13 LEU A 27 7.865 -15.209 -5.060 1.00 0.82 H new ATOM 0 HD21 LEU A 27 6.305 -12.720 -5.980 1.00 0.77 H new ATOM 0 HD22 LEU A 27 5.529 -14.215 -5.406 1.00 0.77 H new ATOM 0 HD23 LEU A 27 5.142 -12.659 -4.634 1.00 0.77 H new ATOM 408 N SER A 28 5.856 -14.485 0.064 1.00 0.84 N ATOM 409 CA SER A 28 5.554 -15.283 1.246 1.00 0.98 C ATOM 410 C SER A 28 4.190 -14.914 1.824 1.00 0.89 C ATOM 411 O SER A 28 3.514 -15.751 2.421 1.00 0.99 O ATOM 412 CB SER A 28 6.640 -15.091 2.307 1.00 1.15 C ATOM 413 OG SER A 28 7.911 -15.477 1.812 1.00 1.64 O ATOM 0 H SER A 28 6.775 -14.043 0.077 1.00 0.84 H new ATOM 0 HA SER A 28 5.527 -16.331 0.947 1.00 0.98 H new ATOM 0 HB2 SER A 28 6.669 -14.046 2.617 1.00 1.15 H new ATOM 0 HB3 SER A 28 6.397 -15.680 3.192 1.00 1.15 H new ATOM 0 HG SER A 28 8.238 -14.798 1.186 1.00 1.64 H new ATOM 418 N LEU A 29 3.793 -13.658 1.644 1.00 0.78 N ATOM 419 CA LEU A 29 2.510 -13.186 2.150 1.00 0.78 C ATOM 420 C LEU A 29 1.417 -13.339 1.094 1.00 0.74 C ATOM 421 O LEU A 29 0.237 -13.453 1.423 1.00 0.82 O ATOM 422 CB LEU A 29 2.616 -11.722 2.585 1.00 0.86 C ATOM 423 CG LEU A 29 3.652 -11.444 3.677 1.00 1.06 C ATOM 424 CD1 LEU A 29 3.671 -9.965 4.032 1.00 1.64 C ATOM 425 CD2 LEU A 29 3.364 -12.286 4.910 1.00 1.42 C ATOM 0 H LEU A 29 4.340 -12.951 1.153 1.00 0.78 H new ATOM 0 HA LEU A 29 2.242 -13.795 3.013 1.00 0.78 H new ATOM 0 HB2 LEU A 29 2.859 -11.116 1.712 1.00 0.86 H new ATOM 0 HB3 LEU A 29 1.639 -11.393 2.940 1.00 0.86 H new ATOM 0 HG LEU A 29 4.636 -11.717 3.296 1.00 1.06 H new ATOM 0 HD11 LEU A 29 4.414 -9.787 4.810 1.00 1.64 H new ATOM 0 HD12 LEU A 29 3.926 -9.382 3.147 1.00 1.64 H new ATOM 0 HD13 LEU A 29 2.688 -9.665 4.394 1.00 1.64 H new ATOM 0 HD21 LEU A 29 4.110 -12.076 5.676 1.00 1.42 H new ATOM 0 HD22 LEU A 29 2.373 -12.044 5.293 1.00 1.42 H new ATOM 0 HD23 LEU A 29 3.403 -13.343 4.646 1.00 1.42 H new ATOM 436 N GLY A 30 1.819 -13.343 -0.173 1.00 0.68 N ATOM 437 CA GLY A 30 0.862 -13.489 -1.253 1.00 0.73 C ATOM 438 C GLY A 30 0.340 -12.159 -1.762 1.00 0.71 C ATOM 439 O GLY A 30 -0.804 -12.064 -2.209 1.00 0.82 O ATOM 0 H GLY A 30 2.790 -13.248 -0.470 1.00 0.68 H new ATOM 0 HA2 GLY A 30 1.330 -14.029 -2.076 1.00 0.73 H new ATOM 0 HA3 GLY A 30 0.024 -14.095 -0.910 1.00 0.73 H new ATOM 443 N MET A 31 1.177 -11.128 -1.696 1.00 0.63 N ATOM 444 CA MET A 31 0.790 -9.800 -2.160 1.00 0.66 C ATOM 445 C MET A 31 1.552 -9.431 -3.428 1.00 0.56 C ATOM 446 O MET A 31 2.615 -8.813 -3.368 1.00 0.54 O ATOM 447 CB MET A 31 1.052 -8.756 -1.072 1.00 0.74 C ATOM 448 CG MET A 31 0.392 -9.082 0.258 1.00 0.94 C ATOM 449 SD MET A 31 0.729 -7.839 1.520 1.00 1.95 S ATOM 450 CE MET A 31 -0.127 -8.544 2.924 1.00 2.55 C ATOM 0 H MET A 31 2.126 -11.186 -1.326 1.00 0.63 H new ATOM 0 HA MET A 31 -0.276 -9.816 -2.385 1.00 0.66 H new ATOM 0 HB2 MET A 31 2.128 -8.663 -0.921 1.00 0.74 H new ATOM 0 HB3 MET A 31 0.694 -7.786 -1.417 1.00 0.74 H new ATOM 0 HG2 MET A 31 -0.685 -9.166 0.114 1.00 0.94 H new ATOM 0 HG3 MET A 31 0.744 -10.053 0.606 1.00 0.94 H new ATOM 0 HE1 MET A 31 -0.118 -7.833 3.750 1.00 2.55 H new ATOM 0 HE2 MET A 31 -1.158 -8.766 2.648 1.00 2.55 H new ATOM 0 HE3 MET A 31 0.372 -9.463 3.231 1.00 2.55 H new ATOM 458 N LEU A 32 1.004 -9.819 -4.575 1.00 0.56 N ATOM 459 CA LEU A 32 1.634 -9.530 -5.857 1.00 0.49 C ATOM 460 C LEU A 32 1.209 -8.157 -6.371 1.00 0.44 C ATOM 461 O LEU A 32 0.201 -7.607 -5.928 1.00 0.45 O ATOM 462 CB LEU A 32 1.272 -10.607 -6.883 1.00 0.52 C ATOM 463 CG LEU A 32 1.901 -11.984 -6.641 1.00 0.59 C ATOM 464 CD1 LEU A 32 1.388 -12.596 -5.346 1.00 0.69 C ATOM 465 CD2 LEU A 32 1.618 -12.908 -7.815 1.00 0.66 C ATOM 0 H LEU A 32 0.126 -10.334 -4.642 1.00 0.56 H new ATOM 0 HA LEU A 32 2.714 -9.527 -5.712 1.00 0.49 H new ATOM 0 HB2 LEU A 32 0.188 -10.719 -6.899 1.00 0.52 H new ATOM 0 HB3 LEU A 32 1.571 -10.258 -7.871 1.00 0.52 H new ATOM 0 HG LEU A 32 2.980 -11.855 -6.550 1.00 0.59 H new ATOM 0 HD11 LEU A 32 1.849 -13.572 -5.197 1.00 0.69 H new ATOM 0 HD12 LEU A 32 1.641 -11.944 -4.510 1.00 0.69 H new ATOM 0 HD13 LEU A 32 0.305 -12.711 -5.402 1.00 0.69 H new ATOM 0 HD21 LEU A 32 2.071 -13.882 -7.629 1.00 0.66 H new ATOM 0 HD22 LEU A 32 0.541 -13.025 -7.934 1.00 0.66 H new ATOM 0 HD23 LEU A 32 2.039 -12.480 -8.725 1.00 0.66 H new ATOM 476 N PRO A 33 1.975 -7.585 -7.315 1.00 0.41 N ATOM 477 CA PRO A 33 1.669 -6.274 -7.888 1.00 0.40 C ATOM 478 C PRO A 33 0.208 -6.155 -8.303 1.00 0.38 C ATOM 479 O PRO A 33 -0.252 -6.860 -9.201 1.00 0.51 O ATOM 480 CB PRO A 33 2.585 -6.200 -9.108 1.00 0.43 C ATOM 481 CG PRO A 33 3.748 -7.061 -8.752 1.00 0.45 C ATOM 482 CD PRO A 33 3.195 -8.174 -7.902 1.00 0.43 C ATOM 0 HA PRO A 33 1.827 -5.466 -7.174 1.00 0.40 H new ATOM 0 HB2 PRO A 33 2.082 -6.562 -10.005 1.00 0.43 H new ATOM 0 HB3 PRO A 33 2.896 -5.175 -9.309 1.00 0.43 H new ATOM 0 HG2 PRO A 33 4.230 -7.456 -9.647 1.00 0.45 H new ATOM 0 HG3 PRO A 33 4.502 -6.493 -8.208 1.00 0.45 H new ATOM 0 HD2 PRO A 33 2.968 -9.059 -8.497 1.00 0.43 H new ATOM 0 HD3 PRO A 33 3.903 -8.481 -7.132 1.00 0.43 H new ATOM 487 N GLY A 34 -0.517 -5.265 -7.638 1.00 0.34 N ATOM 488 CA GLY A 34 -1.920 -5.071 -7.947 1.00 0.33 C ATOM 489 C GLY A 34 -2.821 -5.483 -6.800 1.00 0.31 C ATOM 490 O GLY A 34 -3.965 -5.887 -7.013 1.00 0.40 O ATOM 0 H GLY A 34 -0.158 -4.673 -6.889 1.00 0.34 H new ATOM 0 HA2 GLY A 34 -2.096 -4.022 -8.186 1.00 0.33 H new ATOM 0 HA3 GLY A 34 -2.178 -5.648 -8.835 1.00 0.33 H new ATOM 494 N SER A 35 -2.306 -5.382 -5.579 1.00 0.28 N ATOM 495 CA SER A 35 -3.072 -5.747 -4.394 1.00 0.28 C ATOM 496 C SER A 35 -3.717 -4.515 -3.771 1.00 0.28 C ATOM 497 O SER A 35 -3.325 -3.386 -4.064 1.00 0.37 O ATOM 498 CB SER A 35 -2.177 -6.446 -3.369 1.00 0.31 C ATOM 499 OG SER A 35 -2.920 -6.850 -2.232 1.00 0.62 O ATOM 0 H SER A 35 -1.361 -5.050 -5.385 1.00 0.28 H new ATOM 0 HA SER A 35 -3.859 -6.437 -4.698 1.00 0.28 H new ATOM 0 HB2 SER A 35 -1.706 -7.316 -3.827 1.00 0.31 H new ATOM 0 HB3 SER A 35 -1.376 -5.773 -3.063 1.00 0.31 H new ATOM 0 HG SER A 35 -2.325 -7.295 -1.594 1.00 0.62 H new ATOM 504 N SER A 36 -4.705 -4.736 -2.911 1.00 0.25 N ATOM 505 CA SER A 36 -5.404 -3.638 -2.252 1.00 0.25 C ATOM 506 C SER A 36 -5.078 -3.597 -0.764 1.00 0.23 C ATOM 507 O SER A 36 -4.892 -4.634 -0.130 1.00 0.28 O ATOM 508 CB SER A 36 -6.913 -3.779 -2.451 1.00 0.30 C ATOM 509 OG SER A 36 -7.394 -4.976 -1.864 1.00 1.30 O ATOM 0 H SER A 36 -5.040 -5.664 -2.654 1.00 0.25 H new ATOM 0 HA SER A 36 -5.068 -2.704 -2.703 1.00 0.25 H new ATOM 0 HB2 SER A 36 -7.423 -2.923 -2.009 1.00 0.30 H new ATOM 0 HB3 SER A 36 -7.145 -3.774 -3.516 1.00 0.30 H new ATOM 0 HG SER A 36 -8.362 -5.043 -2.003 1.00 1.30 H new ATOM 514 N PHE A 37 -5.011 -2.389 -0.212 1.00 0.22 N ATOM 515 CA PHE A 37 -4.709 -2.211 1.203 1.00 0.23 C ATOM 516 C PHE A 37 -5.202 -0.854 1.697 1.00 0.23 C ATOM 517 O PHE A 37 -5.607 -0.003 0.906 1.00 0.33 O ATOM 518 CB PHE A 37 -3.204 -2.339 1.445 1.00 0.25 C ATOM 519 CG PHE A 37 -2.410 -1.183 0.910 1.00 0.26 C ATOM 520 CD1 PHE A 37 -2.191 -1.043 -0.451 1.00 0.32 C ATOM 521 CD2 PHE A 37 -1.881 -0.233 1.769 1.00 0.27 C ATOM 522 CE1 PHE A 37 -1.461 0.021 -0.945 1.00 0.36 C ATOM 523 CE2 PHE A 37 -1.150 0.833 1.283 1.00 0.30 C ATOM 524 CZ PHE A 37 -0.939 0.961 -0.076 1.00 0.33 C ATOM 0 H PHE A 37 -5.162 -1.520 -0.724 1.00 0.22 H new ATOM 0 HA PHE A 37 -5.227 -2.991 1.761 1.00 0.23 H new ATOM 0 HB2 PHE A 37 -3.023 -2.429 2.516 1.00 0.25 H new ATOM 0 HB3 PHE A 37 -2.847 -3.259 0.983 1.00 0.25 H new ATOM 0 HD1 PHE A 37 -2.596 -1.775 -1.134 1.00 0.32 H new ATOM 0 HD2 PHE A 37 -2.043 -0.328 2.833 1.00 0.27 H new ATOM 0 HE1 PHE A 37 -1.298 0.118 -2.008 1.00 0.36 H new ATOM 0 HE2 PHE A 37 -0.744 1.566 1.965 1.00 0.30 H new ATOM 0 HZ PHE A 37 -0.367 1.794 -0.459 1.00 0.33 H new ATOM 533 N HIS A 38 -5.162 -0.660 3.013 1.00 0.21 N ATOM 534 CA HIS A 38 -5.602 0.593 3.615 1.00 0.24 C ATOM 535 C HIS A 38 -4.471 1.248 4.402 1.00 0.24 C ATOM 536 O HIS A 38 -3.602 0.564 4.943 1.00 0.40 O ATOM 537 CB HIS A 38 -6.802 0.349 4.534 1.00 0.28 C ATOM 538 CG HIS A 38 -7.245 1.571 5.277 1.00 1.17 C ATOM 539 ND1 HIS A 38 -7.243 1.657 6.654 1.00 2.13 N ATOM 540 CD2 HIS A 38 -7.707 2.763 4.829 1.00 1.98 C ATOM 541 CE1 HIS A 38 -7.687 2.846 7.019 1.00 2.94 C ATOM 542 NE2 HIS A 38 -7.973 3.537 5.931 1.00 2.82 N ATOM 0 H HIS A 38 -4.829 -1.355 3.681 1.00 0.21 H new ATOM 0 HA HIS A 38 -5.898 1.267 2.811 1.00 0.24 H new ATOM 0 HB2 HIS A 38 -7.635 -0.026 3.939 1.00 0.28 H new ATOM 0 HB3 HIS A 38 -6.547 -0.430 5.252 1.00 0.28 H new ATOM 0 HD2 HIS A 38 -7.841 3.051 3.797 1.00 1.98 H new ATOM 0 HE1 HIS A 38 -7.797 3.194 8.035 1.00 2.94 H new ATOM 0 HE2 HIS A 38 -8.333 4.491 5.912 1.00 2.82 H new ATOM 550 N VAL A 39 -4.491 2.576 4.463 1.00 0.27 N ATOM 551 CA VAL A 39 -3.468 3.325 5.183 1.00 0.27 C ATOM 552 C VAL A 39 -3.774 3.375 6.676 1.00 0.28 C ATOM 553 O VAL A 39 -4.901 3.668 7.078 1.00 0.40 O ATOM 554 CB VAL A 39 -3.347 4.762 4.647 1.00 0.39 C ATOM 555 CG1 VAL A 39 -2.241 5.515 5.372 1.00 1.28 C ATOM 556 CG2 VAL A 39 -3.099 4.749 3.146 1.00 0.88 C ATOM 0 H VAL A 39 -5.205 3.155 4.022 1.00 0.27 H new ATOM 0 HA VAL A 39 -2.523 2.805 5.026 1.00 0.27 H new ATOM 0 HB VAL A 39 -4.287 5.281 4.834 1.00 0.39 H new ATOM 0 HG11 VAL A 39 -2.172 6.529 4.978 1.00 1.28 H new ATOM 0 HG12 VAL A 39 -2.466 5.555 6.438 1.00 1.28 H new ATOM 0 HG13 VAL A 39 -1.291 5.002 5.220 1.00 1.28 H new ATOM 0 HG21 VAL A 39 -3.016 5.773 2.782 1.00 0.88 H new ATOM 0 HG22 VAL A 39 -2.174 4.213 2.935 1.00 0.88 H new ATOM 0 HG23 VAL A 39 -3.929 4.252 2.644 1.00 0.88 H new ATOM 566 N VAL A 40 -2.766 3.088 7.494 1.00 0.24 N ATOM 567 CA VAL A 40 -2.935 3.099 8.941 1.00 0.34 C ATOM 568 C VAL A 40 -2.449 4.412 9.552 1.00 0.37 C ATOM 569 O VAL A 40 -3.007 4.886 10.541 1.00 0.54 O ATOM 570 CB VAL A 40 -2.184 1.927 9.605 1.00 0.41 C ATOM 571 CG1 VAL A 40 -2.382 1.948 11.113 1.00 0.54 C ATOM 572 CG2 VAL A 40 -2.645 0.600 9.018 1.00 0.43 C ATOM 0 H VAL A 40 -1.826 2.846 7.180 1.00 0.24 H new ATOM 0 HA VAL A 40 -4.003 2.992 9.130 1.00 0.34 H new ATOM 0 HB VAL A 40 -1.119 2.040 9.402 1.00 0.41 H new ATOM 0 HG11 VAL A 40 -1.844 1.113 11.562 1.00 0.54 H new ATOM 0 HG12 VAL A 40 -2.000 2.885 11.517 1.00 0.54 H new ATOM 0 HG13 VAL A 40 -3.444 1.861 11.342 1.00 0.54 H new ATOM 0 HG21 VAL A 40 -2.105 -0.217 9.497 1.00 0.43 H new ATOM 0 HG22 VAL A 40 -3.715 0.478 9.189 1.00 0.43 H new ATOM 0 HG23 VAL A 40 -2.446 0.587 7.946 1.00 0.43 H new ATOM 582 N ARG A 41 -1.410 4.995 8.958 1.00 0.27 N ATOM 583 CA ARG A 41 -0.857 6.250 9.459 1.00 0.31 C ATOM 584 C ARG A 41 0.378 6.666 8.664 1.00 0.31 C ATOM 585 O ARG A 41 1.297 5.872 8.462 1.00 0.40 O ATOM 586 CB ARG A 41 -0.499 6.111 10.938 1.00 0.40 C ATOM 587 CG ARG A 41 0.368 4.899 11.241 1.00 0.47 C ATOM 588 CD ARG A 41 0.657 4.776 12.727 1.00 0.57 C ATOM 589 NE ARG A 41 1.443 3.584 13.034 1.00 1.37 N ATOM 590 CZ ARG A 41 2.011 3.359 14.216 1.00 1.62 C ATOM 591 NH1 ARG A 41 1.888 4.247 15.193 1.00 0.94 N ATOM 592 NH2 ARG A 41 2.704 2.246 14.421 1.00 2.80 N ATOM 0 H ARG A 41 -0.937 4.621 8.135 1.00 0.27 H new ATOM 0 HA ARG A 41 -1.615 7.024 9.340 1.00 0.31 H new ATOM 0 HB2 ARG A 41 0.022 7.011 11.264 1.00 0.40 H new ATOM 0 HB3 ARG A 41 -1.417 6.046 11.521 1.00 0.40 H new ATOM 0 HG2 ARG A 41 -0.133 3.996 10.891 1.00 0.47 H new ATOM 0 HG3 ARG A 41 1.307 4.976 10.692 1.00 0.47 H new ATOM 0 HD2 ARG A 41 1.194 5.662 13.067 1.00 0.57 H new ATOM 0 HD3 ARG A 41 -0.283 4.742 13.278 1.00 0.57 H new ATOM 0 HE ARG A 41 1.563 2.885 12.301 1.00 1.37 H new ATOM 0 HH11 ARG A 41 1.357 5.104 15.039 1.00 0.94 H new ATOM 0 HH12 ARG A 41 2.324 4.073 16.098 1.00 0.94 H new ATOM 0 HH21 ARG A 41 2.802 1.561 13.672 1.00 2.80 H new ATOM 0 HH22 ARG A 41 3.139 2.076 15.328 1.00 2.80 H new ATOM 603 N VAL A 42 0.399 7.922 8.225 1.00 0.33 N ATOM 604 CA VAL A 42 1.522 8.446 7.455 1.00 0.39 C ATOM 605 C VAL A 42 1.856 9.874 7.876 1.00 0.43 C ATOM 606 O VAL A 42 1.020 10.577 8.445 1.00 0.49 O ATOM 607 CB VAL A 42 1.224 8.431 5.944 1.00 0.52 C ATOM 608 CG1 VAL A 42 2.430 8.927 5.160 1.00 0.97 C ATOM 609 CG2 VAL A 42 0.822 7.035 5.493 1.00 1.20 C ATOM 0 H VAL A 42 -0.349 8.595 8.390 1.00 0.33 H new ATOM 0 HA VAL A 42 2.374 7.797 7.658 1.00 0.39 H new ATOM 0 HB VAL A 42 0.389 9.104 5.748 1.00 0.52 H new ATOM 0 HG11 VAL A 42 2.203 8.910 4.094 1.00 0.97 H new ATOM 0 HG12 VAL A 42 2.668 9.946 5.464 1.00 0.97 H new ATOM 0 HG13 VAL A 42 3.285 8.280 5.359 1.00 0.97 H new ATOM 0 HG21 VAL A 42 0.615 7.044 4.423 1.00 1.20 H new ATOM 0 HG22 VAL A 42 1.634 6.338 5.700 1.00 1.20 H new ATOM 0 HG23 VAL A 42 -0.072 6.722 6.033 1.00 1.20 H new ATOM 619 N ALA A 43 3.085 10.298 7.592 1.00 0.47 N ATOM 620 CA ALA A 43 3.525 11.645 7.937 1.00 0.55 C ATOM 621 C ALA A 43 3.809 12.464 6.678 1.00 0.69 C ATOM 622 O ALA A 43 4.459 11.982 5.752 1.00 0.81 O ATOM 623 CB ALA A 43 4.764 11.587 8.817 1.00 0.55 C ATOM 0 H ALA A 43 3.791 9.729 7.125 1.00 0.47 H new ATOM 0 HA ALA A 43 2.723 12.134 8.490 1.00 0.55 H new ATOM 0 HB1 ALA A 43 5.081 12.600 9.066 1.00 0.55 H new ATOM 0 HB2 ALA A 43 4.535 11.043 9.733 1.00 0.55 H new ATOM 0 HB3 ALA A 43 5.566 11.077 8.283 1.00 0.55 H new ATOM 629 N PRO A 44 3.326 13.720 6.625 1.00 0.83 N ATOM 630 CA PRO A 44 3.535 14.596 5.466 1.00 1.00 C ATOM 631 C PRO A 44 5.013 14.817 5.161 1.00 0.98 C ATOM 632 O PRO A 44 5.386 15.092 4.020 1.00 1.15 O ATOM 633 CB PRO A 44 2.876 15.917 5.881 1.00 1.14 C ATOM 634 CG PRO A 44 1.927 15.554 6.970 1.00 1.34 C ATOM 635 CD PRO A 44 2.536 14.381 7.680 1.00 1.00 C ATOM 0 HA PRO A 44 3.116 14.164 4.557 1.00 1.00 H new ATOM 0 HB2 PRO A 44 3.618 16.635 6.229 1.00 1.14 H new ATOM 0 HB3 PRO A 44 2.355 16.378 5.042 1.00 1.14 H new ATOM 0 HG2 PRO A 44 1.781 16.390 7.654 1.00 1.34 H new ATOM 0 HG3 PRO A 44 0.948 15.299 6.565 1.00 1.34 H new ATOM 0 HD2 PRO A 44 3.163 14.697 8.514 1.00 1.00 H new ATOM 0 HD3 PRO A 44 1.774 13.717 8.088 1.00 1.00 H new ATOM 640 N LEU A 45 5.852 14.698 6.184 1.00 0.85 N ATOM 641 CA LEU A 45 7.289 14.892 6.021 1.00 0.90 C ATOM 642 C LEU A 45 7.992 13.574 5.702 1.00 0.91 C ATOM 643 O LEU A 45 8.532 13.398 4.610 1.00 1.23 O ATOM 644 CB LEU A 45 7.890 15.511 7.286 1.00 0.90 C ATOM 645 CG LEU A 45 7.456 16.950 7.574 1.00 1.76 C ATOM 646 CD1 LEU A 45 5.945 17.035 7.719 1.00 2.51 C ATOM 647 CD2 LEU A 45 8.144 17.474 8.826 1.00 2.25 C ATOM 0 H LEU A 45 5.563 14.468 7.135 1.00 0.85 H new ATOM 0 HA LEU A 45 7.441 15.572 5.183 1.00 0.90 H new ATOM 0 HB2 LEU A 45 7.620 14.889 8.140 1.00 0.90 H new ATOM 0 HB3 LEU A 45 8.977 15.485 7.203 1.00 0.90 H new ATOM 0 HG LEU A 45 7.754 17.574 6.731 1.00 1.76 H new ATOM 0 HD11 LEU A 45 5.657 18.066 7.923 1.00 2.51 H new ATOM 0 HD12 LEU A 45 5.472 16.702 6.795 1.00 2.51 H new ATOM 0 HD13 LEU A 45 5.622 16.398 8.542 1.00 2.51 H new ATOM 0 HD21 LEU A 45 7.824 18.498 9.016 1.00 2.25 H new ATOM 0 HD22 LEU A 45 7.878 16.847 9.677 1.00 2.25 H new ATOM 0 HD23 LEU A 45 9.224 17.452 8.684 1.00 2.25 H new ATOM 658 N GLY A 46 7.982 12.651 6.661 1.00 0.72 N ATOM 659 CA GLY A 46 8.629 11.367 6.464 1.00 0.72 C ATOM 660 C GLY A 46 8.625 10.520 7.723 1.00 0.66 C ATOM 661 O GLY A 46 9.362 10.800 8.668 1.00 0.77 O ATOM 0 H GLY A 46 7.537 12.771 7.571 1.00 0.72 H new ATOM 0 HA2 GLY A 46 8.123 10.827 5.664 1.00 0.72 H new ATOM 0 HA3 GLY A 46 9.657 11.527 6.140 1.00 0.72 H new ATOM 665 N ASP A 47 7.795 9.485 7.734 1.00 0.53 N ATOM 666 CA ASP A 47 7.690 8.599 8.890 1.00 0.49 C ATOM 667 C ASP A 47 7.352 7.175 8.460 1.00 0.46 C ATOM 668 O ASP A 47 7.082 6.922 7.286 1.00 0.46 O ATOM 669 CB ASP A 47 6.627 9.136 9.852 1.00 0.45 C ATOM 670 CG ASP A 47 7.107 10.357 10.616 1.00 0.78 C ATOM 671 OD1 ASP A 47 7.146 11.453 10.016 1.00 0.94 O ATOM 672 OD2 ASP A 47 7.443 10.218 11.810 1.00 1.07 O ATOM 0 H ASP A 47 7.184 9.237 6.956 1.00 0.53 H new ATOM 0 HA ASP A 47 8.654 8.572 9.398 1.00 0.49 H new ATOM 0 HB2 ASP A 47 5.728 9.391 9.291 1.00 0.45 H new ATOM 0 HB3 ASP A 47 6.351 8.353 10.558 1.00 0.45 H new ATOM 676 N PRO A 48 7.362 6.221 9.410 1.00 0.47 N ATOM 677 CA PRO A 48 7.049 4.826 9.131 1.00 0.47 C ATOM 678 C PRO A 48 5.549 4.579 9.137 1.00 0.37 C ATOM 679 O PRO A 48 4.871 4.802 10.140 1.00 0.38 O ATOM 680 CB PRO A 48 7.723 4.059 10.283 1.00 0.56 C ATOM 681 CG PRO A 48 8.361 5.095 11.161 1.00 0.61 C ATOM 682 CD PRO A 48 7.717 6.408 10.815 1.00 0.53 C ATOM 0 HA PRO A 48 7.398 4.516 8.146 1.00 0.47 H new ATOM 0 HB2 PRO A 48 6.992 3.473 10.840 1.00 0.56 H new ATOM 0 HB3 PRO A 48 8.468 3.360 9.902 1.00 0.56 H new ATOM 0 HG2 PRO A 48 8.211 4.856 12.214 1.00 0.61 H new ATOM 0 HG3 PRO A 48 9.437 5.135 10.993 1.00 0.61 H new ATOM 0 HD2 PRO A 48 6.841 6.606 11.433 1.00 0.53 H new ATOM 0 HD3 PRO A 48 8.401 7.245 10.954 1.00 0.53 H new ATOM 687 N VAL A 49 5.040 4.116 8.005 1.00 0.32 N ATOM 688 CA VAL A 49 3.618 3.853 7.852 1.00 0.26 C ATOM 689 C VAL A 49 3.331 2.354 7.850 1.00 0.28 C ATOM 690 O VAL A 49 4.199 1.540 7.533 1.00 0.39 O ATOM 691 CB VAL A 49 3.091 4.495 6.544 1.00 0.27 C ATOM 692 CG1 VAL A 49 4.054 4.214 5.401 1.00 0.35 C ATOM 693 CG2 VAL A 49 1.684 4.009 6.201 1.00 0.31 C ATOM 0 H VAL A 49 5.596 3.914 7.174 1.00 0.32 H new ATOM 0 HA VAL A 49 3.101 4.298 8.703 1.00 0.26 H new ATOM 0 HB VAL A 49 3.030 5.572 6.699 1.00 0.27 H new ATOM 0 HG11 VAL A 49 3.675 4.669 4.486 1.00 0.35 H new ATOM 0 HG12 VAL A 49 5.032 4.634 5.637 1.00 0.35 H new ATOM 0 HG13 VAL A 49 4.146 3.137 5.259 1.00 0.35 H new ATOM 0 HG21 VAL A 49 1.351 4.482 5.277 1.00 0.31 H new ATOM 0 HG22 VAL A 49 1.694 2.927 6.071 1.00 0.31 H new ATOM 0 HG23 VAL A 49 1.001 4.271 7.010 1.00 0.31 H new ATOM 703 N HIS A 50 2.101 2.005 8.210 1.00 0.29 N ATOM 704 CA HIS A 50 1.680 0.612 8.253 1.00 0.31 C ATOM 705 C HIS A 50 0.497 0.382 7.319 1.00 0.29 C ATOM 706 O HIS A 50 -0.455 1.164 7.303 1.00 0.31 O ATOM 707 CB HIS A 50 1.304 0.210 9.680 1.00 0.34 C ATOM 708 CG HIS A 50 2.458 0.228 10.634 1.00 0.37 C ATOM 709 ND1 HIS A 50 2.991 -0.913 11.192 1.00 1.13 N ATOM 710 CD2 HIS A 50 3.182 1.261 11.131 1.00 1.08 C ATOM 711 CE1 HIS A 50 3.990 -0.587 11.991 1.00 0.85 C ATOM 712 NE2 HIS A 50 4.127 0.726 11.971 1.00 0.68 N ATOM 0 H HIS A 50 1.376 2.671 8.477 1.00 0.29 H new ATOM 0 HA HIS A 50 2.514 -0.006 7.922 1.00 0.31 H new ATOM 0 HB2 HIS A 50 0.531 0.885 10.046 1.00 0.34 H new ATOM 0 HB3 HIS A 50 0.872 -0.791 9.664 1.00 0.34 H new ATOM 0 HD2 HIS A 50 3.042 2.308 10.908 1.00 1.08 H new ATOM 0 HE1 HIS A 50 4.592 -1.277 12.563 1.00 0.85 H new ATOM 0 HE2 HIS A 50 4.823 1.257 12.495 1.00 0.68 H new ATOM 720 N ILE A 51 0.565 -0.690 6.541 1.00 0.32 N ATOM 721 CA ILE A 51 -0.500 -1.023 5.606 1.00 0.32 C ATOM 722 C ILE A 51 -1.385 -2.131 6.162 1.00 0.32 C ATOM 723 O ILE A 51 -0.893 -3.100 6.739 1.00 0.31 O ATOM 724 CB ILE A 51 0.061 -1.465 4.241 1.00 0.34 C ATOM 725 CG1 ILE A 51 0.914 -2.725 4.397 1.00 0.34 C ATOM 726 CG2 ILE A 51 0.875 -0.342 3.617 1.00 0.36 C ATOM 727 CD1 ILE A 51 1.449 -3.259 3.087 1.00 0.36 C ATOM 0 H ILE A 51 1.348 -1.344 6.539 1.00 0.32 H new ATOM 0 HA ILE A 51 -1.092 -0.119 5.466 1.00 0.32 H new ATOM 0 HB ILE A 51 -0.774 -1.696 3.579 1.00 0.34 H new ATOM 0 HG12 ILE A 51 1.751 -2.507 5.060 1.00 0.34 H new ATOM 0 HG13 ILE A 51 0.318 -3.500 4.880 1.00 0.34 H new ATOM 0 HG21 ILE A 51 1.265 -0.668 2.653 1.00 0.36 H new ATOM 0 HG22 ILE A 51 0.240 0.532 3.474 1.00 0.36 H new ATOM 0 HG23 ILE A 51 1.704 -0.084 4.276 1.00 0.36 H new ATOM 0 HD11 ILE A 51 2.044 -4.153 3.274 1.00 0.36 H new ATOM 0 HD12 ILE A 51 0.617 -3.509 2.429 1.00 0.36 H new ATOM 0 HD13 ILE A 51 2.072 -2.501 2.612 1.00 0.36 H new ATOM 738 N GLU A 52 -2.692 -1.981 5.987 1.00 0.36 N ATOM 739 CA GLU A 52 -3.644 -2.969 6.475 1.00 0.39 C ATOM 740 C GLU A 52 -4.226 -3.780 5.321 1.00 0.42 C ATOM 741 O GLU A 52 -5.114 -3.313 4.608 1.00 0.43 O ATOM 742 CB GLU A 52 -4.768 -2.283 7.253 1.00 0.45 C ATOM 743 CG GLU A 52 -5.790 -3.252 7.827 1.00 1.01 C ATOM 744 CD GLU A 52 -6.873 -2.551 8.625 1.00 1.46 C ATOM 745 OE1 GLU A 52 -6.688 -2.370 9.846 1.00 2.13 O ATOM 746 OE2 GLU A 52 -7.906 -2.182 8.027 1.00 1.91 O ATOM 0 H GLU A 52 -3.116 -1.185 5.511 1.00 0.36 H new ATOM 0 HA GLU A 52 -3.115 -3.650 7.142 1.00 0.39 H new ATOM 0 HB2 GLU A 52 -4.334 -1.702 8.067 1.00 0.45 H new ATOM 0 HB3 GLU A 52 -5.277 -1.579 6.595 1.00 0.45 H new ATOM 0 HG2 GLU A 52 -6.249 -3.814 7.014 1.00 1.01 H new ATOM 0 HG3 GLU A 52 -5.282 -3.974 8.467 1.00 1.01 H new ATOM 751 N THR A 53 -3.713 -4.992 5.142 1.00 0.52 N ATOM 752 CA THR A 53 -4.181 -5.870 4.077 1.00 0.58 C ATOM 753 C THR A 53 -5.167 -6.902 4.618 1.00 0.61 C ATOM 754 O THR A 53 -5.616 -6.805 5.761 1.00 0.60 O ATOM 755 CB THR A 53 -3.007 -6.601 3.395 1.00 0.59 C ATOM 756 OG1 THR A 53 -2.425 -7.545 4.298 1.00 0.55 O ATOM 757 CG2 THR A 53 -1.947 -5.610 2.941 1.00 0.64 C ATOM 0 H THR A 53 -2.973 -5.389 5.721 1.00 0.52 H new ATOM 0 HA THR A 53 -4.681 -5.242 3.340 1.00 0.58 H new ATOM 0 HB THR A 53 -3.393 -7.126 2.521 1.00 0.59 H new ATOM 0 HG1 THR A 53 -1.963 -7.067 5.018 1.00 0.55 H new ATOM 0 HG21 THR A 53 -1.128 -6.147 2.463 1.00 0.64 H new ATOM 0 HG22 THR A 53 -2.385 -4.909 2.231 1.00 0.64 H new ATOM 0 HG23 THR A 53 -1.567 -5.063 3.804 1.00 0.64 H new ATOM 765 N ARG A 54 -5.500 -7.890 3.793 1.00 0.68 N ATOM 766 CA ARG A 54 -6.437 -8.936 4.189 1.00 0.73 C ATOM 767 C ARG A 54 -5.982 -9.645 5.463 1.00 0.67 C ATOM 768 O ARG A 54 -5.161 -10.560 5.418 1.00 0.69 O ATOM 769 CB ARG A 54 -6.605 -9.954 3.060 1.00 0.84 C ATOM 770 CG ARG A 54 -7.227 -9.369 1.803 1.00 1.47 C ATOM 771 CD ARG A 54 -8.612 -8.810 2.080 1.00 1.53 C ATOM 772 NE ARG A 54 -9.230 -8.250 0.881 1.00 2.10 N ATOM 773 CZ ARG A 54 -10.507 -7.884 0.816 1.00 2.32 C ATOM 774 NH1 ARG A 54 -11.292 -8.019 1.875 1.00 1.97 N ATOM 775 NH2 ARG A 54 -10.999 -7.384 -0.309 1.00 3.04 N ATOM 0 H ARG A 54 -5.135 -7.988 2.846 1.00 0.68 H new ATOM 0 HA ARG A 54 -7.396 -8.459 4.392 1.00 0.73 H new ATOM 0 HB2 ARG A 54 -5.630 -10.373 2.812 1.00 0.84 H new ATOM 0 HB3 ARG A 54 -7.226 -10.777 3.413 1.00 0.84 H new ATOM 0 HG2 ARG A 54 -6.586 -8.579 1.411 1.00 1.47 H new ATOM 0 HG3 ARG A 54 -7.291 -10.139 1.034 1.00 1.47 H new ATOM 0 HD2 ARG A 54 -9.248 -9.600 2.479 1.00 1.53 H new ATOM 0 HD3 ARG A 54 -8.544 -8.038 2.846 1.00 1.53 H new ATOM 0 HE ARG A 54 -8.651 -8.133 0.049 1.00 2.10 H new ATOM 0 HH11 ARG A 54 -10.917 -8.404 2.742 1.00 1.97 H new ATOM 0 HH12 ARG A 54 -12.271 -7.738 1.823 1.00 1.97 H new ATOM 0 HH21 ARG A 54 -10.398 -7.280 -1.126 1.00 3.04 H new ATOM 0 HH22 ARG A 54 -11.979 -7.104 -0.357 1.00 3.04 H new ATOM 786 N ARG A 55 -6.522 -9.210 6.598 1.00 0.66 N ATOM 787 CA ARG A 55 -6.192 -9.803 7.887 1.00 0.66 C ATOM 788 C ARG A 55 -4.688 -9.789 8.144 1.00 0.62 C ATOM 789 O ARG A 55 -4.173 -10.620 8.893 1.00 0.70 O ATOM 790 CB ARG A 55 -6.718 -11.237 7.960 1.00 0.73 C ATOM 791 CG ARG A 55 -8.233 -11.331 7.908 1.00 1.06 C ATOM 792 CD ARG A 55 -8.704 -12.775 7.974 1.00 1.67 C ATOM 793 NE ARG A 55 -10.160 -12.876 8.009 1.00 2.43 N ATOM 794 CZ ARG A 55 -10.817 -14.030 8.044 1.00 3.17 C ATOM 795 NH1 ARG A 55 -10.150 -15.175 8.045 1.00 3.34 N ATOM 796 NH2 ARG A 55 -12.143 -14.039 8.075 1.00 4.11 N ATOM 0 H ARG A 55 -7.194 -8.444 6.649 1.00 0.66 H new ATOM 0 HA ARG A 55 -6.671 -9.201 8.659 1.00 0.66 H new ATOM 0 HB2 ARG A 55 -6.298 -11.812 7.135 1.00 0.73 H new ATOM 0 HB3 ARG A 55 -6.365 -11.698 8.882 1.00 0.73 H new ATOM 0 HG2 ARG A 55 -8.662 -10.769 8.737 1.00 1.06 H new ATOM 0 HG3 ARG A 55 -8.596 -10.870 6.989 1.00 1.06 H new ATOM 0 HD2 ARG A 55 -8.324 -13.320 7.110 1.00 1.67 H new ATOM 0 HD3 ARG A 55 -8.286 -13.252 8.861 1.00 1.67 H new ATOM 0 HE ARG A 55 -10.703 -12.013 8.006 1.00 2.43 H new ATOM 0 HH11 ARG A 55 -9.130 -15.171 8.019 1.00 3.34 H new ATOM 0 HH12 ARG A 55 -10.656 -16.060 8.072 1.00 3.34 H new ATOM 0 HH21 ARG A 55 -12.659 -13.159 8.072 1.00 4.11 H new ATOM 0 HH22 ARG A 55 -12.646 -14.926 8.102 1.00 4.11 H new ATOM 807 N VAL A 56 -3.988 -8.841 7.530 1.00 0.58 N ATOM 808 CA VAL A 56 -2.545 -8.733 7.704 1.00 0.57 C ATOM 809 C VAL A 56 -2.083 -7.282 7.606 1.00 0.49 C ATOM 810 O VAL A 56 -2.193 -6.656 6.552 1.00 0.50 O ATOM 811 CB VAL A 56 -1.786 -9.573 6.659 1.00 0.66 C ATOM 812 CG1 VAL A 56 -0.286 -9.490 6.891 1.00 1.02 C ATOM 813 CG2 VAL A 56 -2.260 -11.019 6.692 1.00 1.23 C ATOM 0 H VAL A 56 -4.394 -8.140 6.911 1.00 0.58 H new ATOM 0 HA VAL A 56 -2.320 -9.116 8.699 1.00 0.57 H new ATOM 0 HB VAL A 56 -1.998 -9.167 5.670 1.00 0.66 H new ATOM 0 HG11 VAL A 56 0.232 -10.090 6.143 1.00 1.02 H new ATOM 0 HG12 VAL A 56 0.038 -8.452 6.811 1.00 1.02 H new ATOM 0 HG13 VAL A 56 -0.050 -9.868 7.886 1.00 1.02 H new ATOM 0 HG21 VAL A 56 -1.714 -11.598 5.948 1.00 1.23 H new ATOM 0 HG22 VAL A 56 -2.080 -11.438 7.682 1.00 1.23 H new ATOM 0 HG23 VAL A 56 -3.326 -11.057 6.470 1.00 1.23 H new ATOM 823 N SER A 57 -1.568 -6.751 8.711 1.00 0.48 N ATOM 824 CA SER A 57 -1.086 -5.375 8.744 1.00 0.43 C ATOM 825 C SER A 57 0.437 -5.334 8.690 1.00 0.42 C ATOM 826 O SER A 57 1.114 -5.678 9.659 1.00 0.46 O ATOM 827 CB SER A 57 -1.583 -4.665 10.005 1.00 0.51 C ATOM 828 OG SER A 57 -1.149 -3.316 10.036 1.00 0.64 O ATOM 0 H SER A 57 -1.474 -7.252 9.594 1.00 0.48 H new ATOM 0 HA SER A 57 -1.479 -4.858 7.869 1.00 0.43 H new ATOM 0 HB2 SER A 57 -2.672 -4.701 10.041 1.00 0.51 H new ATOM 0 HB3 SER A 57 -1.217 -5.188 10.889 1.00 0.51 H new ATOM 0 HG SER A 57 -0.963 -3.011 9.123 1.00 0.64 H new ATOM 833 N LEU A 58 0.973 -4.911 7.549 1.00 0.38 N ATOM 834 CA LEU A 58 2.417 -4.827 7.367 1.00 0.40 C ATOM 835 C LEU A 58 2.926 -3.423 7.675 1.00 0.37 C ATOM 836 O LEU A 58 2.140 -2.511 7.933 1.00 0.38 O ATOM 837 CB LEU A 58 2.793 -5.219 5.936 1.00 0.43 C ATOM 838 CG LEU A 58 2.283 -6.588 5.489 1.00 0.96 C ATOM 839 CD1 LEU A 58 2.741 -6.895 4.071 1.00 1.50 C ATOM 840 CD2 LEU A 58 2.753 -7.669 6.451 1.00 1.54 C ATOM 0 H LEU A 58 0.428 -4.621 6.737 1.00 0.38 H new ATOM 0 HA LEU A 58 2.887 -5.522 8.063 1.00 0.40 H new ATOM 0 HB2 LEU A 58 2.405 -4.463 5.254 1.00 0.43 H new ATOM 0 HB3 LEU A 58 3.879 -5.204 5.844 1.00 0.43 H new ATOM 0 HG LEU A 58 1.193 -6.569 5.497 1.00 0.96 H new ATOM 0 HD11 LEU A 58 2.367 -7.874 3.772 1.00 1.50 H new ATOM 0 HD12 LEU A 58 2.354 -6.136 3.391 1.00 1.50 H new ATOM 0 HD13 LEU A 58 3.830 -6.895 4.032 1.00 1.50 H new ATOM 0 HD21 LEU A 58 2.381 -8.638 6.119 1.00 1.54 H new ATOM 0 HD22 LEU A 58 3.843 -7.687 6.474 1.00 1.54 H new ATOM 0 HD23 LEU A 58 2.372 -7.458 7.450 1.00 1.54 H new ATOM 851 N VAL A 59 4.244 -3.255 7.647 1.00 0.41 N ATOM 852 CA VAL A 59 4.854 -1.962 7.929 1.00 0.40 C ATOM 853 C VAL A 59 5.785 -1.533 6.798 1.00 0.40 C ATOM 854 O VAL A 59 6.630 -2.305 6.346 1.00 0.47 O ATOM 855 CB VAL A 59 5.650 -1.996 9.247 1.00 0.45 C ATOM 856 CG1 VAL A 59 6.764 -3.029 9.172 1.00 0.50 C ATOM 857 CG2 VAL A 59 6.209 -0.620 9.569 1.00 0.45 C ATOM 0 H VAL A 59 4.909 -3.998 7.432 1.00 0.41 H new ATOM 0 HA VAL A 59 4.041 -1.241 8.019 1.00 0.40 H new ATOM 0 HB VAL A 59 4.973 -2.284 10.051 1.00 0.45 H new ATOM 0 HG11 VAL A 59 7.315 -3.038 10.112 1.00 0.50 H new ATOM 0 HG12 VAL A 59 6.335 -4.015 8.993 1.00 0.50 H new ATOM 0 HG13 VAL A 59 7.441 -2.775 8.357 1.00 0.50 H new ATOM 0 HG21 VAL A 59 6.768 -0.664 10.504 1.00 0.45 H new ATOM 0 HG22 VAL A 59 6.871 -0.299 8.765 1.00 0.45 H new ATOM 0 HG23 VAL A 59 5.389 0.091 9.670 1.00 0.45 H new ATOM 867 N LEU A 60 5.624 -0.292 6.346 1.00 0.39 N ATOM 868 CA LEU A 60 6.449 0.242 5.270 1.00 0.40 C ATOM 869 C LEU A 60 7.147 1.527 5.709 1.00 0.38 C ATOM 870 O LEU A 60 6.781 2.129 6.719 1.00 0.48 O ATOM 871 CB LEU A 60 5.594 0.508 4.030 1.00 0.45 C ATOM 872 CG LEU A 60 4.811 -0.700 3.513 1.00 0.61 C ATOM 873 CD1 LEU A 60 3.901 -0.296 2.363 1.00 0.77 C ATOM 874 CD2 LEU A 60 5.763 -1.803 3.080 1.00 0.97 C ATOM 0 H LEU A 60 4.930 0.361 6.709 1.00 0.39 H new ATOM 0 HA LEU A 60 7.211 -0.498 5.025 1.00 0.40 H new ATOM 0 HB2 LEU A 60 4.890 1.308 4.258 1.00 0.45 H new ATOM 0 HB3 LEU A 60 6.241 0.871 3.232 1.00 0.45 H new ATOM 0 HG LEU A 60 4.189 -1.080 4.323 1.00 0.61 H new ATOM 0 HD11 LEU A 60 3.353 -1.169 2.009 1.00 0.77 H new ATOM 0 HD12 LEU A 60 3.196 0.461 2.706 1.00 0.77 H new ATOM 0 HD13 LEU A 60 4.502 0.110 1.549 1.00 0.77 H new ATOM 0 HD21 LEU A 60 5.190 -2.655 2.715 1.00 0.97 H new ATOM 0 HD22 LEU A 60 6.411 -1.433 2.285 1.00 0.97 H new ATOM 0 HD23 LEU A 60 6.372 -2.112 3.929 1.00 0.97 H new ATOM 885 N ARG A 61 8.151 1.942 4.945 1.00 0.51 N ATOM 886 CA ARG A 61 8.898 3.154 5.259 1.00 0.58 C ATOM 887 C ARG A 61 9.346 3.867 3.987 1.00 0.54 C ATOM 888 O ARG A 61 9.376 3.274 2.908 1.00 0.59 O ATOM 889 CB ARG A 61 10.111 2.821 6.130 1.00 0.69 C ATOM 890 CG ARG A 61 9.741 2.305 7.511 1.00 1.34 C ATOM 891 CD ARG A 61 10.978 2.003 8.342 1.00 1.51 C ATOM 892 NE ARG A 61 10.638 1.571 9.696 1.00 2.06 N ATOM 893 CZ ARG A 61 11.523 1.479 10.682 1.00 2.47 C ATOM 894 NH1 ARG A 61 12.794 1.794 10.468 1.00 2.45 N ATOM 895 NH2 ARG A 61 11.139 1.073 11.885 1.00 3.32 N ATOM 0 H ARG A 61 8.466 1.458 4.105 1.00 0.51 H new ATOM 0 HA ARG A 61 8.238 3.823 5.811 1.00 0.58 H new ATOM 0 HB2 ARG A 61 10.719 2.073 5.622 1.00 0.69 H new ATOM 0 HB3 ARG A 61 10.728 3.713 6.237 1.00 0.69 H new ATOM 0 HG2 ARG A 61 9.128 3.045 8.025 1.00 1.34 H new ATOM 0 HG3 ARG A 61 9.137 1.403 7.414 1.00 1.34 H new ATOM 0 HD2 ARG A 61 11.564 1.226 7.850 1.00 1.51 H new ATOM 0 HD3 ARG A 61 11.606 2.892 8.393 1.00 1.51 H new ATOM 0 HE ARG A 61 9.668 1.327 9.895 1.00 2.06 H new ATOM 0 HH11 ARG A 61 13.093 2.108 9.545 1.00 2.45 H new ATOM 0 HH12 ARG A 61 13.472 1.723 11.227 1.00 2.45 H new ATOM 0 HH21 ARG A 61 10.163 0.831 12.054 1.00 3.32 H new ATOM 0 HH22 ARG A 61 11.820 1.003 12.641 1.00 3.32 H new ATOM 906 N LYS A 62 9.703 5.139 4.126 1.00 0.69 N ATOM 907 CA LYS A 62 10.141 5.944 2.991 1.00 0.74 C ATOM 908 C LYS A 62 11.262 5.257 2.216 1.00 0.68 C ATOM 909 O LYS A 62 11.482 5.550 1.041 1.00 0.76 O ATOM 910 CB LYS A 62 10.605 7.322 3.467 1.00 0.92 C ATOM 911 CG LYS A 62 10.982 8.267 2.335 1.00 1.88 C ATOM 912 CD LYS A 62 9.789 9.083 1.857 1.00 2.95 C ATOM 913 CE LYS A 62 8.653 8.196 1.375 1.00 3.60 C ATOM 914 NZ LYS A 62 7.573 8.982 0.717 1.00 4.70 N ATOM 0 H LYS A 62 9.698 5.636 5.016 1.00 0.69 H new ATOM 0 HA LYS A 62 9.290 6.061 2.320 1.00 0.74 H new ATOM 0 HB2 LYS A 62 9.812 7.778 4.060 1.00 0.92 H new ATOM 0 HB3 LYS A 62 11.464 7.198 4.126 1.00 0.92 H new ATOM 0 HG2 LYS A 62 11.771 8.940 2.671 1.00 1.88 H new ATOM 0 HG3 LYS A 62 11.386 7.692 1.502 1.00 1.88 H new ATOM 0 HD2 LYS A 62 9.435 9.718 2.669 1.00 2.95 H new ATOM 0 HD3 LYS A 62 10.102 9.744 1.049 1.00 2.95 H new ATOM 0 HE2 LYS A 62 9.042 7.457 0.674 1.00 3.60 H new ATOM 0 HE3 LYS A 62 8.238 7.647 2.220 1.00 3.60 H new ATOM 0 HZ1 LYS A 62 6.818 8.339 0.403 1.00 4.70 H new ATOM 0 HZ2 LYS A 62 7.183 9.670 1.393 1.00 4.70 H new ATOM 0 HZ3 LYS A 62 7.962 9.486 -0.105 1.00 4.70 H new ATOM 924 N LYS A 63 11.970 4.345 2.873 1.00 0.64 N ATOM 925 CA LYS A 63 13.062 3.628 2.226 1.00 0.71 C ATOM 926 C LYS A 63 12.523 2.487 1.371 1.00 0.63 C ATOM 927 O LYS A 63 13.086 2.160 0.326 1.00 0.73 O ATOM 928 CB LYS A 63 14.046 3.086 3.266 1.00 0.88 C ATOM 929 CG LYS A 63 13.433 2.074 4.220 1.00 0.88 C ATOM 930 CD LYS A 63 14.481 1.491 5.155 1.00 1.10 C ATOM 931 CE LYS A 63 13.858 0.550 6.174 1.00 1.67 C ATOM 932 NZ LYS A 63 13.181 -0.605 5.522 1.00 2.28 N ATOM 0 H LYS A 63 11.809 4.086 3.846 1.00 0.64 H new ATOM 0 HA LYS A 63 13.590 4.329 1.580 1.00 0.71 H new ATOM 0 HB2 LYS A 63 14.887 2.622 2.750 1.00 0.88 H new ATOM 0 HB3 LYS A 63 14.446 3.920 3.843 1.00 0.88 H new ATOM 0 HG2 LYS A 63 12.647 2.552 4.804 1.00 0.88 H new ATOM 0 HG3 LYS A 63 12.964 1.272 3.650 1.00 0.88 H new ATOM 0 HD2 LYS A 63 15.231 0.954 4.573 1.00 1.10 H new ATOM 0 HD3 LYS A 63 14.998 2.299 5.673 1.00 1.10 H new ATOM 0 HE2 LYS A 63 14.631 0.184 6.850 1.00 1.67 H new ATOM 0 HE3 LYS A 63 13.137 1.098 6.781 1.00 1.67 H new ATOM 0 HZ1 LYS A 63 13.116 -1.395 6.196 1.00 2.28 H new ATOM 0 HZ2 LYS A 63 12.225 -0.324 5.224 1.00 2.28 H new ATOM 0 HZ3 LYS A 63 13.729 -0.904 4.690 1.00 2.28 H new ATOM 942 N ASP A 64 11.428 1.882 1.823 1.00 0.54 N ATOM 943 CA ASP A 64 10.806 0.784 1.094 1.00 0.54 C ATOM 944 C ASP A 64 9.907 1.311 -0.020 1.00 0.46 C ATOM 945 O ASP A 64 9.908 0.785 -1.133 1.00 0.56 O ATOM 946 CB ASP A 64 9.996 -0.097 2.046 1.00 0.56 C ATOM 947 CG ASP A 64 10.865 -0.768 3.093 1.00 1.38 C ATOM 948 OD1 ASP A 64 11.478 -1.808 2.776 1.00 1.49 O ATOM 949 OD2 ASP A 64 10.930 -0.252 4.228 1.00 2.30 O ATOM 0 H ASP A 64 10.954 2.134 2.690 1.00 0.54 H new ATOM 0 HA ASP A 64 11.598 0.185 0.645 1.00 0.54 H new ATOM 0 HB2 ASP A 64 9.238 0.509 2.541 1.00 0.56 H new ATOM 0 HB3 ASP A 64 9.469 -0.859 1.472 1.00 0.56 H new ATOM 953 N LEU A 65 9.140 2.353 0.286 1.00 0.39 N ATOM 954 CA LEU A 65 8.237 2.950 -0.694 1.00 0.41 C ATOM 955 C LEU A 65 9.009 3.474 -1.901 1.00 0.45 C ATOM 956 O LEU A 65 8.457 3.599 -2.994 1.00 0.52 O ATOM 957 CB LEU A 65 7.428 4.086 -0.061 1.00 0.51 C ATOM 958 CG LEU A 65 6.256 3.642 0.819 1.00 0.49 C ATOM 959 CD1 LEU A 65 6.758 3.048 2.125 1.00 0.67 C ATOM 960 CD2 LEU A 65 5.320 4.811 1.087 1.00 0.70 C ATOM 0 H LEU A 65 9.125 2.801 1.202 1.00 0.39 H new ATOM 0 HA LEU A 65 7.552 2.172 -1.031 1.00 0.41 H new ATOM 0 HB2 LEU A 65 8.101 4.698 0.540 1.00 0.51 H new ATOM 0 HB3 LEU A 65 7.043 4.723 -0.857 1.00 0.51 H new ATOM 0 HG LEU A 65 5.701 2.870 0.286 1.00 0.49 H new ATOM 0 HD11 LEU A 65 5.909 2.739 2.735 1.00 0.67 H new ATOM 0 HD12 LEU A 65 7.386 2.183 1.913 1.00 0.67 H new ATOM 0 HD13 LEU A 65 7.340 3.795 2.665 1.00 0.67 H new ATOM 0 HD21 LEU A 65 4.493 4.478 1.714 1.00 0.70 H new ATOM 0 HD22 LEU A 65 5.866 5.604 1.598 1.00 0.70 H new ATOM 0 HD23 LEU A 65 4.930 5.189 0.142 1.00 0.70 H new ATOM 971 N ALA A 66 10.286 3.777 -1.697 1.00 0.46 N ATOM 972 CA ALA A 66 11.132 4.289 -2.770 1.00 0.52 C ATOM 973 C ALA A 66 11.355 3.238 -3.855 1.00 0.50 C ATOM 974 O ALA A 66 11.718 3.570 -4.984 1.00 0.66 O ATOM 975 CB ALA A 66 12.465 4.760 -2.208 1.00 0.60 C ATOM 0 H ALA A 66 10.759 3.677 -0.799 1.00 0.46 H new ATOM 0 HA ALA A 66 10.619 5.135 -3.227 1.00 0.52 H new ATOM 0 HB1 ALA A 66 13.088 5.140 -3.018 1.00 0.60 H new ATOM 0 HB2 ALA A 66 12.293 5.553 -1.480 1.00 0.60 H new ATOM 0 HB3 ALA A 66 12.971 3.925 -1.723 1.00 0.60 H new ATOM 981 N LEU A 67 11.138 1.972 -3.509 1.00 0.37 N ATOM 982 CA LEU A 67 11.322 0.880 -4.461 1.00 0.35 C ATOM 983 C LEU A 67 9.980 0.392 -5.003 1.00 0.31 C ATOM 984 O LEU A 67 9.751 0.389 -6.212 1.00 0.30 O ATOM 985 CB LEU A 67 12.067 -0.279 -3.797 1.00 0.38 C ATOM 986 CG LEU A 67 13.455 0.067 -3.257 1.00 0.43 C ATOM 987 CD1 LEU A 67 14.109 -1.159 -2.639 1.00 0.48 C ATOM 988 CD2 LEU A 67 14.330 0.638 -4.364 1.00 0.47 C ATOM 0 H LEU A 67 10.836 1.677 -2.580 1.00 0.37 H new ATOM 0 HA LEU A 67 11.913 1.256 -5.296 1.00 0.35 H new ATOM 0 HB2 LEU A 67 11.459 -0.659 -2.976 1.00 0.38 H new ATOM 0 HB3 LEU A 67 12.167 -1.088 -4.520 1.00 0.38 H new ATOM 0 HG LEU A 67 13.343 0.824 -2.481 1.00 0.43 H new ATOM 0 HD11 LEU A 67 15.096 -0.893 -2.260 1.00 0.48 H new ATOM 0 HD12 LEU A 67 13.492 -1.526 -1.819 1.00 0.48 H new ATOM 0 HD13 LEU A 67 14.208 -1.938 -3.395 1.00 0.48 H new ATOM 0 HD21 LEU A 67 15.314 0.879 -3.962 1.00 0.47 H new ATOM 0 HD22 LEU A 67 14.434 -0.098 -5.162 1.00 0.47 H new ATOM 0 HD23 LEU A 67 13.869 1.542 -4.762 1.00 0.47 H new ATOM 999 N ILE A 68 9.097 -0.022 -4.100 1.00 0.31 N ATOM 1000 CA ILE A 68 7.780 -0.515 -4.487 1.00 0.30 C ATOM 1001 C ILE A 68 6.936 0.594 -5.104 1.00 0.30 C ATOM 1002 O ILE A 68 7.103 1.770 -4.778 1.00 0.37 O ATOM 1003 CB ILE A 68 7.028 -1.104 -3.282 1.00 0.34 C ATOM 1004 CG1 ILE A 68 6.859 -0.043 -2.193 1.00 0.38 C ATOM 1005 CG2 ILE A 68 7.766 -2.317 -2.735 1.00 0.38 C ATOM 1006 CD1 ILE A 68 6.182 -0.560 -0.943 1.00 0.43 C ATOM 0 H ILE A 68 9.270 -0.026 -3.095 1.00 0.31 H new ATOM 0 HA ILE A 68 7.941 -1.299 -5.227 1.00 0.30 H new ATOM 0 HB ILE A 68 6.039 -1.424 -3.611 1.00 0.34 H new ATOM 0 HG12 ILE A 68 7.839 0.353 -1.928 1.00 0.38 H new ATOM 0 HG13 ILE A 68 6.278 0.788 -2.594 1.00 0.38 H new ATOM 0 HG21 ILE A 68 7.220 -2.721 -1.883 1.00 0.38 H new ATOM 0 HG22 ILE A 68 7.841 -3.078 -3.512 1.00 0.38 H new ATOM 0 HG23 ILE A 68 8.766 -2.022 -2.418 1.00 0.38 H new ATOM 0 HD11 ILE A 68 6.096 0.247 -0.215 1.00 0.43 H new ATOM 0 HD12 ILE A 68 5.188 -0.929 -1.194 1.00 0.43 H new ATOM 0 HD13 ILE A 68 6.773 -1.371 -0.518 1.00 0.43 H new ATOM 1017 N GLU A 69 6.026 0.213 -5.996 1.00 0.29 N ATOM 1018 CA GLU A 69 5.156 1.177 -6.658 1.00 0.32 C ATOM 1019 C GLU A 69 3.755 1.142 -6.056 1.00 0.31 C ATOM 1020 O GLU A 69 3.303 0.106 -5.568 1.00 0.37 O ATOM 1021 CB GLU A 69 5.088 0.884 -8.157 1.00 0.34 C ATOM 1022 CG GLU A 69 4.481 2.013 -8.973 1.00 0.44 C ATOM 1023 CD GLU A 69 4.405 1.687 -10.451 1.00 1.30 C ATOM 1024 OE1 GLU A 69 3.389 1.100 -10.879 1.00 2.29 O ATOM 1025 OE2 GLU A 69 5.361 2.018 -11.183 1.00 1.26 O ATOM 0 H GLU A 69 5.873 -0.756 -6.276 1.00 0.29 H new ATOM 0 HA GLU A 69 5.572 2.173 -6.508 1.00 0.32 H new ATOM 0 HB2 GLU A 69 6.094 0.682 -8.525 1.00 0.34 H new ATOM 0 HB3 GLU A 69 4.503 -0.022 -8.315 1.00 0.34 H new ATOM 0 HG2 GLU A 69 3.480 2.228 -8.600 1.00 0.44 H new ATOM 0 HG3 GLU A 69 5.074 2.917 -8.834 1.00 0.44 H new ATOM 1030 N LEU A 70 3.069 2.280 -6.092 1.00 0.32 N ATOM 1031 CA LEU A 70 1.720 2.376 -5.545 1.00 0.33 C ATOM 1032 C LEU A 70 0.764 3.012 -6.550 1.00 0.33 C ATOM 1033 O LEU A 70 1.133 3.937 -7.275 1.00 0.45 O ATOM 1034 CB LEU A 70 1.734 3.189 -4.250 1.00 0.38 C ATOM 1035 CG LEU A 70 2.665 2.655 -3.160 1.00 0.95 C ATOM 1036 CD1 LEU A 70 2.639 3.565 -1.942 1.00 1.25 C ATOM 1037 CD2 LEU A 70 2.276 1.237 -2.777 1.00 1.85 C ATOM 0 H LEU A 70 3.424 3.148 -6.494 1.00 0.32 H new ATOM 0 HA LEU A 70 1.369 1.367 -5.332 1.00 0.33 H new ATOM 0 HB2 LEU A 70 2.024 4.213 -4.485 1.00 0.38 H new ATOM 0 HB3 LEU A 70 0.720 3.229 -3.853 1.00 0.38 H new ATOM 0 HG LEU A 70 3.682 2.639 -3.553 1.00 0.95 H new ATOM 0 HD11 LEU A 70 3.307 3.169 -1.177 1.00 1.25 H new ATOM 0 HD12 LEU A 70 2.967 4.565 -2.228 1.00 1.25 H new ATOM 0 HD13 LEU A 70 1.624 3.615 -1.547 1.00 1.25 H new ATOM 0 HD21 LEU A 70 2.948 0.872 -2.001 1.00 1.85 H new ATOM 0 HD22 LEU A 70 1.252 1.229 -2.403 1.00 1.85 H new ATOM 0 HD23 LEU A 70 2.348 0.591 -3.652 1.00 1.85 H new ATOM 1048 N GLU A 71 -0.465 2.508 -6.587 1.00 0.35 N ATOM 1049 CA GLU A 71 -1.480 3.024 -7.501 1.00 0.38 C ATOM 1050 C GLU A 71 -2.727 3.461 -6.739 1.00 0.37 C ATOM 1051 O GLU A 71 -3.023 2.940 -5.663 1.00 0.52 O ATOM 1052 CB GLU A 71 -1.848 1.962 -8.538 1.00 0.47 C ATOM 1053 CG GLU A 71 -2.901 2.423 -9.533 1.00 0.54 C ATOM 1054 CD GLU A 71 -3.261 1.348 -10.540 1.00 1.31 C ATOM 1055 OE1 GLU A 71 -2.604 1.285 -11.601 1.00 1.26 O ATOM 1056 OE2 GLU A 71 -4.199 0.571 -10.267 1.00 2.24 O ATOM 0 H GLU A 71 -0.783 1.742 -5.994 1.00 0.35 H new ATOM 0 HA GLU A 71 -1.066 3.893 -8.012 1.00 0.38 H new ATOM 0 HB2 GLU A 71 -0.949 1.670 -9.082 1.00 0.47 H new ATOM 0 HB3 GLU A 71 -2.212 1.073 -8.022 1.00 0.47 H new ATOM 0 HG2 GLU A 71 -3.798 2.725 -8.993 1.00 0.54 H new ATOM 0 HG3 GLU A 71 -2.535 3.303 -10.062 1.00 0.54 H new ATOM 1061 N ALA A 72 -3.456 4.416 -7.305 1.00 0.45 N ATOM 1062 CA ALA A 72 -4.673 4.922 -6.678 1.00 0.52 C ATOM 1063 C ALA A 72 -5.833 3.951 -6.868 1.00 0.44 C ATOM 1064 O ALA A 72 -5.675 2.885 -7.460 1.00 0.53 O ATOM 1065 CB ALA A 72 -5.028 6.289 -7.240 1.00 0.76 C ATOM 0 H ALA A 72 -3.226 4.856 -8.196 1.00 0.45 H new ATOM 0 HA ALA A 72 -4.487 5.020 -5.608 1.00 0.52 H new ATOM 0 HB1 ALA A 72 -5.938 6.653 -6.763 1.00 0.76 H new ATOM 0 HB2 ALA A 72 -4.212 6.985 -7.046 1.00 0.76 H new ATOM 0 HB3 ALA A 72 -5.189 6.210 -8.315 1.00 0.76 H new ATOM 1071 N VAL A 73 -7.003 4.330 -6.360 1.00 0.58 N ATOM 1072 CA VAL A 73 -8.192 3.496 -6.471 1.00 0.64 C ATOM 1073 C VAL A 73 -9.031 3.896 -7.677 1.00 0.83 C ATOM 1074 O VAL A 73 -8.723 4.870 -8.366 1.00 0.99 O ATOM 1075 CB VAL A 73 -9.063 3.589 -5.204 1.00 0.78 C ATOM 1076 CG1 VAL A 73 -8.274 3.147 -3.979 1.00 1.01 C ATOM 1077 CG2 VAL A 73 -9.595 5.002 -5.024 1.00 1.16 C ATOM 0 H VAL A 73 -7.151 5.211 -5.867 1.00 0.58 H new ATOM 0 HA VAL A 73 -7.848 2.469 -6.593 1.00 0.64 H new ATOM 0 HB VAL A 73 -9.914 2.918 -5.320 1.00 0.78 H new ATOM 0 HG11 VAL A 73 -8.906 3.220 -3.094 1.00 1.01 H new ATOM 0 HG12 VAL A 73 -7.948 2.115 -4.109 1.00 1.01 H new ATOM 0 HG13 VAL A 73 -7.402 3.790 -3.856 1.00 1.01 H new ATOM 0 HG21 VAL A 73 -10.208 5.048 -4.124 1.00 1.16 H new ATOM 0 HG22 VAL A 73 -8.760 5.696 -4.930 1.00 1.16 H new ATOM 0 HG23 VAL A 73 -10.199 5.276 -5.889 1.00 1.16 H new ATOM 1087 N ALA A 74 -10.094 3.139 -7.931 1.00 0.99 N ATOM 1088 CA ALA A 74 -10.980 3.418 -9.054 1.00 1.25 C ATOM 1089 C ALA A 74 -12.037 4.449 -8.675 1.00 1.66 C ATOM 1090 O ALA A 74 -12.328 5.365 -9.444 1.00 2.28 O ATOM 1091 CB ALA A 74 -11.639 2.135 -9.538 1.00 1.57 C ATOM 0 H ALA A 74 -10.362 2.328 -7.374 1.00 0.99 H new ATOM 0 HA ALA A 74 -10.380 3.832 -9.865 1.00 1.25 H new ATOM 0 HB1 ALA A 74 -12.298 2.359 -10.377 1.00 1.57 H new ATOM 0 HB2 ALA A 74 -10.872 1.430 -9.857 1.00 1.57 H new ATOM 0 HB3 ALA A 74 -12.220 1.696 -8.727 1.00 1.57 H new ATOM 1097 N GLN A 75 -12.606 4.293 -7.485 1.00 1.95 N ATOM 1098 CA GLN A 75 -13.631 5.211 -7.003 1.00 2.53 C ATOM 1099 C GLN A 75 -13.481 5.454 -5.504 1.00 2.88 C ATOM 1100 O GLN A 75 -13.347 4.513 -4.723 1.00 3.14 O ATOM 1101 CB GLN A 75 -15.024 4.655 -7.301 1.00 3.27 C ATOM 1102 CG GLN A 75 -15.251 4.329 -8.765 1.00 3.83 C ATOM 1103 CD GLN A 75 -16.701 4.007 -9.082 1.00 4.50 C ATOM 1104 OE1 GLN A 75 -17.177 4.272 -10.186 1.00 4.86 O ATOM 1105 NE2 GLN A 75 -17.413 3.427 -8.118 1.00 5.13 N ATOM 0 H GLN A 75 -12.375 3.540 -6.837 1.00 1.95 H new ATOM 0 HA GLN A 75 -13.506 6.161 -7.523 1.00 2.53 H new ATOM 0 HB2 GLN A 75 -15.180 3.753 -6.709 1.00 3.27 H new ATOM 0 HB3 GLN A 75 -15.771 5.380 -6.979 1.00 3.27 H new ATOM 0 HG2 GLN A 75 -14.931 5.174 -9.374 1.00 3.83 H new ATOM 0 HG3 GLN A 75 -14.626 3.480 -9.044 1.00 3.83 H new ATOM 0 HE21 GLN A 75 -16.981 3.224 -7.217 1.00 5.13 H new ATOM 0 HE22 GLN A 75 -18.391 3.186 -8.281 1.00 5.13 H new TER 1112 GLN A 75