USER MOD reduce.3.24.130724 H: found=0, std=0, add=565, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 563 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 63 MET CE :methyl -159:sc= -3.01 (180deg=-4.28!) USER MOD Set 1.2: A 64 SER OG : rot -145:sc= 0.225 USER MOD Set 2.1: A 1 MET CE :methyl -162:sc= -0.129 (180deg=-0.618) USER MOD Set 2.2: A 5 HIS : no HE2:sc= -8.33! C(o=-8.5!,f=-9.3!) USER MOD Single : A 1 MET N :NH3+ -164:sc= 0.4 (180deg=0.0662) USER MOD Single : A 6 LYS NZ :NH3+ -155:sc= 1.18 (180deg=0.137) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 SER OG : rot 180:sc= -0.463 USER MOD Single : A 29 GLN : amide:sc= 0 K(o=0,f=-2.5) USER MOD Single : A 34 LYS NZ :NH3+ -168:sc= -1.45 (180deg=-1.95!) USER MOD Single : A 38 ASN : amide:sc= -4.65! K(o=-4.6!,f=-2.8) USER MOD Single : A 43 THR OG1 : rot -38:sc= -0.239 USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 SER OG : rot 56:sc= 0.406 USER MOD Single : A 52 ASN : amide:sc= -0.715 K(o=-0.72,f=-1.4) USER MOD Single : A 53 THR OG1 : rot -80:sc= -1.19 USER MOD Single : A 55 GLN : amide:sc= -1.23 K(o=-1.2,f=-5.6!) USER MOD Single : A 57 SER OG : rot -3:sc= 0.276 USER MOD Single : A 72 LYS NZ :NH3+ 170:sc= -1.47 (180deg=-2.02!) USER MOD Single : A 75 ASN : amide:sc= -0.367 X(o=-0.37,f=-0.6) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 10.056 6.922 15.989 1.00 10.15 N ATOM 2 CA MET A 1 9.814 5.626 15.305 1.00 9.29 C ATOM 3 C MET A 1 8.387 5.546 14.771 1.00 8.34 C ATOM 4 O MET A 1 8.161 5.099 13.645 1.00 7.76 O ATOM 5 CB MET A 1 10.069 4.466 16.270 1.00 9.20 C ATOM 6 CG MET A 1 11.490 4.426 16.810 1.00 10.16 C ATOM 7 SD MET A 1 12.724 4.261 15.505 1.00 10.60 S ATOM 8 CE MET A 1 12.230 2.706 14.766 1.00 10.46 C ATOM 0 H1 MET A 1 11.079 7.070 16.101 1.00 10.15 H new ATOM 0 H2 MET A 1 9.655 7.695 15.420 1.00 10.15 H new ATOM 0 H3 MET A 1 9.603 6.910 16.925 1.00 10.15 H new ATOM 0 HA MET A 1 10.502 5.555 14.463 1.00 9.29 H new ATOM 0 HB2 MET A 1 9.373 4.540 17.106 1.00 9.20 H new ATOM 0 HB3 MET A 1 9.856 3.526 15.760 1.00 9.20 H new ATOM 0 HG2 MET A 1 11.685 5.337 17.376 1.00 10.16 H new ATOM 0 HG3 MET A 1 11.587 3.592 17.505 1.00 10.16 H new ATOM 0 HE1 MET A 1 13.053 2.307 14.174 1.00 10.46 H new ATOM 0 HE2 MET A 1 11.970 1.996 15.551 1.00 10.46 H new ATOM 0 HE3 MET A 1 11.365 2.867 14.122 1.00 10.46 H new ATOM 18 N ASP A 2 7.427 5.980 15.581 1.00 8.30 N ATOM 19 CA ASP A 2 6.024 5.957 15.184 1.00 7.59 C ATOM 20 C ASP A 2 5.768 6.924 14.032 1.00 7.57 C ATOM 21 O ASP A 2 5.153 6.562 13.026 1.00 6.80 O ATOM 22 CB ASP A 2 5.134 6.316 16.378 1.00 7.98 C ATOM 23 CG ASP A 2 3.659 6.309 16.029 1.00 8.24 C ATOM 24 OD1 ASP A 2 3.143 7.367 15.611 1.00 8.51 O ATOM 25 OD2 ASP A 2 3.020 5.246 16.174 1.00 8.43 O1- ATOM 0 H ASP A 2 7.595 6.352 16.516 1.00 8.30 H new ATOM 0 HA ASP A 2 5.781 4.950 14.846 1.00 7.59 H new ATOM 0 HB2 ASP A 2 5.315 5.609 17.187 1.00 7.98 H new ATOM 0 HB3 ASP A 2 5.411 7.303 16.749 1.00 7.98 H new ATOM 30 N TRP A 3 6.253 8.152 14.180 1.00 8.50 N ATOM 31 CA TRP A 3 6.071 9.168 13.146 1.00 8.71 C ATOM 32 C TRP A 3 6.787 8.763 11.863 1.00 8.22 C ATOM 33 O TRP A 3 6.338 9.090 10.766 1.00 7.87 O ATOM 34 CB TRP A 3 6.563 10.544 13.620 1.00 9.94 C ATOM 35 CG TRP A 3 7.649 10.482 14.652 1.00 10.24 C ATOM 36 CD1 TRP A 3 8.854 9.856 14.536 1.00 10.46 C ATOM 37 CD2 TRP A 3 7.624 11.068 15.957 1.00 10.62 C ATOM 38 NE1 TRP A 3 9.579 10.010 15.691 1.00 10.93 N ATOM 39 CE2 TRP A 3 8.847 10.754 16.579 1.00 11.03 C ATOM 40 CE3 TRP A 3 6.687 11.828 16.663 1.00 10.86 C ATOM 41 CZ2 TRP A 3 9.156 11.173 17.870 1.00 11.64 C ATOM 42 CZ3 TRP A 3 6.995 12.244 17.944 1.00 11.49 C ATOM 43 CH2 TRP A 3 8.220 11.916 18.537 1.00 11.85 C ATOM 0 H TRP A 3 6.772 8.468 14.999 1.00 8.50 H new ATOM 0 HA TRP A 3 5.003 9.244 12.942 1.00 8.71 H new ATOM 0 HB2 TRP A 3 6.926 11.105 12.759 1.00 9.94 H new ATOM 0 HB3 TRP A 3 5.719 11.099 14.029 1.00 9.94 H new ATOM 0 HD1 TRP A 3 9.190 9.317 13.662 1.00 10.46 H new ATOM 0 HE1 TRP A 3 10.511 9.632 15.861 1.00 10.93 H new ATOM 0 HE3 TRP A 3 5.739 12.086 16.215 1.00 10.86 H new ATOM 0 HZ2 TRP A 3 10.101 10.921 18.329 1.00 11.64 H new ATOM 0 HZ3 TRP A 3 6.278 12.832 18.498 1.00 11.49 H new ATOM 0 HH2 TRP A 3 8.430 12.256 19.540 1.00 11.85 H new ATOM 54 N ARG A 4 7.898 8.044 12.006 1.00 8.33 N ATOM 55 CA ARG A 4 8.664 7.587 10.851 1.00 8.12 C ATOM 56 C ARG A 4 7.905 6.496 10.105 1.00 6.96 C ATOM 57 O ARG A 4 7.894 6.460 8.870 1.00 6.66 O ATOM 58 CB ARG A 4 10.034 7.063 11.286 1.00 8.77 C ATOM 59 CG ARG A 4 11.002 8.155 11.709 1.00 9.20 C ATOM 60 CD ARG A 4 12.359 7.583 12.083 1.00 9.68 C ATOM 61 NE ARG A 4 13.302 8.624 12.487 1.00 10.56 N ATOM 62 CZ ARG A 4 14.095 9.279 11.642 1.00 11.36 C ATOM 63 NH1 ARG A 4 14.054 9.019 10.341 1.00 11.43 N1+ ATOM 64 NH2 ARG A 4 14.931 10.201 12.099 1.00 12.22 N ATOM 0 H ARG A 4 8.286 7.766 12.907 1.00 8.33 H new ATOM 0 HA ARG A 4 8.809 8.436 10.183 1.00 8.12 H new ATOM 0 HB2 ARG A 4 9.900 6.368 12.115 1.00 8.77 H new ATOM 0 HB3 ARG A 4 10.474 6.498 10.464 1.00 8.77 H new ATOM 0 HG2 ARG A 4 11.120 8.873 10.897 1.00 9.20 H new ATOM 0 HG3 ARG A 4 10.589 8.700 12.558 1.00 9.20 H new ATOM 0 HD2 ARG A 4 12.239 6.868 12.897 1.00 9.68 H new ATOM 0 HD3 ARG A 4 12.767 7.034 11.234 1.00 9.68 H new ATOM 0 HE ARG A 4 13.356 8.863 13.477 1.00 10.56 H new ATOM 0 HH11 ARG A 4 13.411 8.313 9.982 1.00 11.43 H new ATOM 0 HH12 ARG A 4 14.665 9.525 9.700 1.00 11.43 H new ATOM 0 HH21 ARG A 4 14.966 10.408 13.097 1.00 12.22 H new ATOM 0 HH22 ARG A 4 15.539 10.703 11.452 1.00 12.22 H new ATOM 78 N HIS A 5 7.256 5.613 10.859 1.00 6.40 N ATOM 79 CA HIS A 5 6.497 4.524 10.264 1.00 5.38 C ATOM 80 C HIS A 5 5.341 5.088 9.440 1.00 4.78 C ATOM 81 O HIS A 5 5.032 4.615 8.328 1.00 4.11 O ATOM 82 CB HIS A 5 5.955 3.610 11.365 1.00 5.14 C ATOM 83 CG HIS A 5 7.024 3.037 12.243 1.00 5.76 C ATOM 84 ND1 HIS A 5 6.782 2.573 13.520 1.00 6.25 N ATOM 85 CD2 HIS A 5 8.348 2.857 12.026 1.00 6.22 C ATOM 86 CE1 HIS A 5 7.909 2.136 14.050 1.00 6.80 C ATOM 87 NE2 HIS A 5 8.875 2.296 13.164 1.00 6.78 N ATOM 0 H HIS A 5 7.242 5.632 11.879 1.00 6.40 H new ATOM 0 HA HIS A 5 7.151 3.946 9.610 1.00 5.38 H new ATOM 0 HB2 HIS A 5 5.253 4.172 11.980 1.00 5.14 H new ATOM 0 HB3 HIS A 5 5.396 2.794 10.907 1.00 5.14 H new ATOM 0 HD1 HIS A 5 5.873 2.568 13.983 1.00 6.25 H new ATOM 0 HD2 HIS A 5 8.889 3.108 11.126 1.00 6.22 H new ATOM 0 HE1 HIS A 5 8.022 1.719 15.040 1.00 6.80 H new ATOM 96 N LYS A 6 4.768 6.175 9.930 1.00 5.27 N ATOM 97 CA LYS A 6 3.669 6.793 9.224 1.00 5.05 C ATOM 98 C LYS A 6 4.226 7.865 8.304 1.00 5.54 C ATOM 99 O LYS A 6 3.500 8.475 7.514 1.00 5.47 O ATOM 100 CB LYS A 6 2.662 7.402 10.202 1.00 5.70 C ATOM 101 CG LYS A 6 1.821 6.371 10.939 1.00 5.45 C ATOM 102 CD LYS A 6 2.627 5.642 12.002 1.00 6.10 C ATOM 103 CE LYS A 6 1.798 4.568 12.687 1.00 6.27 C ATOM 104 NZ LYS A 6 2.548 3.904 13.789 1.00 6.56 N1+ ATOM 0 H LYS A 6 5.042 6.637 10.797 1.00 5.27 H new ATOM 0 HA LYS A 6 3.144 6.037 8.640 1.00 5.05 H new ATOM 0 HB2 LYS A 6 3.199 8.008 10.932 1.00 5.70 H new ATOM 0 HB3 LYS A 6 2.000 8.074 9.656 1.00 5.70 H new ATOM 0 HG2 LYS A 6 0.967 6.864 11.404 1.00 5.45 H new ATOM 0 HG3 LYS A 6 1.423 5.649 10.226 1.00 5.45 H new ATOM 0 HD2 LYS A 6 3.507 5.189 11.546 1.00 6.10 H new ATOM 0 HD3 LYS A 6 2.984 6.356 12.744 1.00 6.10 H new ATOM 0 HE2 LYS A 6 0.886 5.013 13.085 1.00 6.27 H new ATOM 0 HE3 LYS A 6 1.494 3.821 11.953 1.00 6.27 H new ATOM 0 HZ1 LYS A 6 2.164 2.950 13.945 1.00 6.56 H new ATOM 0 HZ2 LYS A 6 3.553 3.835 13.532 1.00 6.56 H new ATOM 0 HZ3 LYS A 6 2.451 4.463 14.661 1.00 6.56 H new ATOM 118 N ALA A 7 5.538 8.068 8.405 1.00 6.18 N ATOM 119 CA ALA A 7 6.229 9.020 7.557 1.00 6.81 C ATOM 120 C ALA A 7 6.257 8.464 6.157 1.00 6.18 C ATOM 121 O ALA A 7 5.960 9.156 5.181 1.00 6.24 O ATOM 122 CB ALA A 7 7.641 9.288 8.060 1.00 7.83 C ATOM 0 H ALA A 7 6.140 7.581 9.069 1.00 6.18 H new ATOM 0 HA ALA A 7 5.702 9.974 7.573 1.00 6.81 H new ATOM 0 HB1 ALA A 7 8.131 10.006 7.402 1.00 7.83 H new ATOM 0 HB2 ALA A 7 7.596 9.694 9.071 1.00 7.83 H new ATOM 0 HB3 ALA A 7 8.207 8.357 8.068 1.00 7.83 H new ATOM 128 N VAL A 8 6.606 7.183 6.068 1.00 5.69 N ATOM 129 CA VAL A 8 6.633 6.522 4.789 1.00 5.34 C ATOM 130 C VAL A 8 5.195 6.252 4.370 1.00 4.24 C ATOM 131 O VAL A 8 4.896 6.127 3.181 1.00 4.15 O ATOM 132 CB VAL A 8 7.467 5.225 4.801 1.00 5.55 C ATOM 133 CG1 VAL A 8 7.871 4.850 3.381 1.00 5.75 C ATOM 134 CG2 VAL A 8 8.704 5.390 5.679 1.00 6.55 C ATOM 0 H VAL A 8 6.869 6.598 6.861 1.00 5.69 H new ATOM 0 HA VAL A 8 7.125 7.173 4.067 1.00 5.34 H new ATOM 0 HB VAL A 8 6.857 4.423 5.217 1.00 5.55 H new ATOM 0 HG11 VAL A 8 8.460 3.933 3.400 1.00 5.75 H new ATOM 0 HG12 VAL A 8 6.977 4.695 2.777 1.00 5.75 H new ATOM 0 HG13 VAL A 8 8.466 5.654 2.948 1.00 5.75 H new ATOM 0 HG21 VAL A 8 9.279 4.464 5.675 1.00 6.55 H new ATOM 0 HG22 VAL A 8 9.320 6.202 5.291 1.00 6.55 H new ATOM 0 HG23 VAL A 8 8.398 5.622 6.699 1.00 6.55 H new ATOM 144 N CYS A 9 4.292 6.169 5.367 1.00 3.54 N ATOM 145 CA CYS A 9 2.868 5.999 5.072 1.00 2.62 C ATOM 146 C CYS A 9 2.437 7.069 4.083 1.00 2.96 C ATOM 147 O CYS A 9 1.878 6.784 3.027 1.00 2.62 O ATOM 148 CB CYS A 9 2.026 6.159 6.338 1.00 2.45 C ATOM 149 SG CYS A 9 1.121 4.668 6.826 1.00 1.43 S ATOM 0 H CYS A 9 4.522 6.216 6.360 1.00 3.54 H new ATOM 0 HA CYS A 9 2.719 5.000 4.663 1.00 2.62 H new ATOM 0 HB2 CYS A 9 2.678 6.459 7.158 1.00 2.45 H new ATOM 0 HB3 CYS A 9 1.313 6.969 6.186 1.00 2.45 H new ATOM 154 N ARG A 10 2.703 8.312 4.463 1.00 3.85 N ATOM 155 CA ARG A 10 2.369 9.471 3.639 1.00 4.48 C ATOM 156 C ARG A 10 3.249 9.539 2.394 1.00 4.75 C ATOM 157 O ARG A 10 2.885 10.164 1.399 1.00 4.85 O ATOM 158 CB ARG A 10 2.510 10.761 4.451 1.00 5.52 C ATOM 159 CG ARG A 10 3.889 10.950 5.061 1.00 6.10 C ATOM 160 CD ARG A 10 4.002 12.285 5.780 1.00 6.70 C ATOM 161 NE ARG A 10 5.325 12.479 6.368 1.00 6.91 N ATOM 162 CZ ARG A 10 5.681 13.565 7.051 1.00 7.57 C ATOM 163 NH1 ARG A 10 4.816 14.556 7.234 1.00 8.09 N1+ ATOM 164 NH2 ARG A 10 6.905 13.660 7.552 1.00 7.93 N ATOM 0 H ARG A 10 3.154 8.547 5.347 1.00 3.85 H new ATOM 0 HA ARG A 10 1.333 9.363 3.317 1.00 4.48 H new ATOM 0 HB2 ARG A 10 2.287 11.612 3.807 1.00 5.52 H new ATOM 0 HB3 ARG A 10 1.766 10.762 5.248 1.00 5.52 H new ATOM 0 HG2 ARG A 10 4.092 10.140 5.761 1.00 6.10 H new ATOM 0 HG3 ARG A 10 4.645 10.892 4.278 1.00 6.10 H new ATOM 0 HD2 ARG A 10 3.795 13.093 5.079 1.00 6.70 H new ATOM 0 HD3 ARG A 10 3.246 12.340 6.563 1.00 6.70 H new ATOM 0 HE ARG A 10 6.017 11.739 6.248 1.00 6.91 H new ATOM 0 HH11 ARG A 10 3.873 14.487 6.850 1.00 8.09 H new ATOM 0 HH12 ARG A 10 5.094 15.386 7.758 1.00 8.09 H new ATOM 0 HH21 ARG A 10 7.573 12.902 7.414 1.00 7.93 H new ATOM 0 HH22 ARG A 10 7.179 14.492 8.075 1.00 7.93 H new ATOM 178 N ASP A 11 4.407 8.891 2.457 1.00 5.06 N ATOM 179 CA ASP A 11 5.346 8.881 1.337 1.00 5.61 C ATOM 180 C ASP A 11 4.979 7.811 0.308 1.00 5.08 C ATOM 181 O ASP A 11 5.754 7.536 -0.610 1.00 5.61 O ATOM 182 CB ASP A 11 6.775 8.650 1.830 1.00 6.59 C ATOM 183 CG ASP A 11 7.228 9.708 2.817 1.00 7.41 C ATOM 184 OD1 ASP A 11 7.959 9.359 3.768 1.00 7.77 O ATOM 185 OD2 ASP A 11 6.853 10.886 2.639 1.00 7.89 O1- ATOM 0 H ASP A 11 4.720 8.364 3.273 1.00 5.06 H new ATOM 0 HA ASP A 11 5.286 9.857 0.856 1.00 5.61 H new ATOM 0 HB2 ASP A 11 6.839 7.669 2.300 1.00 6.59 H new ATOM 0 HB3 ASP A 11 7.453 8.640 0.977 1.00 6.59 H new ATOM 190 N GLU A 12 3.801 7.211 0.456 1.00 4.19 N ATOM 191 CA GLU A 12 3.348 6.184 -0.448 1.00 3.98 C ATOM 192 C GLU A 12 2.738 6.825 -1.695 1.00 3.29 C ATOM 193 O GLU A 12 3.051 7.968 -2.029 1.00 3.16 O ATOM 194 CB GLU A 12 2.331 5.295 0.287 1.00 3.93 C ATOM 195 CG GLU A 12 2.866 3.918 0.647 1.00 4.52 C ATOM 196 CD GLU A 12 1.849 3.079 1.394 1.00 5.23 C ATOM 197 OE1 GLU A 12 1.067 2.365 0.732 1.00 5.69 O ATOM 198 OE2 GLU A 12 1.833 3.136 2.642 1.00 5.68 O1- ATOM 0 H GLU A 12 3.144 7.429 1.205 1.00 4.19 H new ATOM 0 HA GLU A 12 4.184 5.564 -0.772 1.00 3.98 H new ATOM 0 HB2 GLU A 12 2.013 5.801 1.199 1.00 3.93 H new ATOM 0 HB3 GLU A 12 1.446 5.178 -0.338 1.00 3.93 H new ATOM 0 HG2 GLU A 12 3.164 3.398 -0.263 1.00 4.52 H new ATOM 0 HG3 GLU A 12 3.762 4.028 1.259 1.00 4.52 H new ATOM 205 N ASP A 13 1.876 6.093 -2.373 1.00 3.08 N ATOM 206 CA ASP A 13 1.239 6.578 -3.590 1.00 2.63 C ATOM 207 C ASP A 13 -0.251 6.791 -3.355 1.00 1.80 C ATOM 208 O ASP A 13 -0.949 5.871 -2.929 1.00 1.58 O ATOM 209 CB ASP A 13 1.466 5.594 -4.757 1.00 2.89 C ATOM 210 CG ASP A 13 1.020 6.166 -6.089 1.00 3.75 C ATOM 211 OD1 ASP A 13 1.229 7.375 -6.316 1.00 4.07 O ATOM 212 OD2 ASP A 13 0.471 5.403 -6.907 1.00 4.38 O1- ATOM 0 H ASP A 13 1.596 5.151 -2.101 1.00 3.08 H new ATOM 0 HA ASP A 13 1.691 7.533 -3.858 1.00 2.63 H new ATOM 0 HB2 ASP A 13 2.524 5.336 -4.811 1.00 2.89 H new ATOM 0 HB3 ASP A 13 0.922 4.670 -4.561 1.00 2.89 H new ATOM 217 N PRO A 14 -0.768 8.006 -3.620 1.00 1.83 N ATOM 218 CA PRO A 14 -2.186 8.304 -3.427 1.00 1.75 C ATOM 219 C PRO A 14 -3.064 7.278 -4.128 1.00 1.81 C ATOM 220 O PRO A 14 -4.219 7.072 -3.758 1.00 2.21 O ATOM 221 CB PRO A 14 -2.366 9.696 -4.057 1.00 2.45 C ATOM 222 CG PRO A 14 -1.104 9.965 -4.808 1.00 2.84 C ATOM 223 CD PRO A 14 -0.030 9.173 -4.120 1.00 2.56 C ATOM 0 HA PRO A 14 -2.475 8.276 -2.376 1.00 1.75 H new ATOM 0 HB2 PRO A 14 -3.229 9.716 -4.722 1.00 2.45 H new ATOM 0 HB3 PRO A 14 -2.535 10.453 -3.292 1.00 2.45 H new ATOM 0 HG2 PRO A 14 -1.201 9.665 -5.852 1.00 2.84 H new ATOM 0 HG3 PRO A 14 -0.867 11.029 -4.803 1.00 2.84 H new ATOM 0 HD2 PRO A 14 0.766 8.886 -4.807 1.00 2.56 H new ATOM 0 HD3 PRO A 14 0.435 9.737 -3.311 1.00 2.56 H new ATOM 231 N GLU A 15 -2.501 6.633 -5.146 1.00 1.83 N ATOM 232 CA GLU A 15 -3.217 5.612 -5.891 1.00 2.05 C ATOM 233 C GLU A 15 -3.444 4.370 -5.022 1.00 1.84 C ATOM 234 O GLU A 15 -4.314 3.550 -5.314 1.00 2.30 O ATOM 235 CB GLU A 15 -2.446 5.256 -7.169 1.00 2.31 C ATOM 236 CG GLU A 15 -2.198 6.449 -8.078 1.00 3.05 C ATOM 237 CD GLU A 15 -3.484 7.112 -8.532 1.00 4.04 C ATOM 238 OE1 GLU A 15 -4.035 6.688 -9.570 1.00 4.57 O ATOM 239 OE2 GLU A 15 -3.939 8.054 -7.851 1.00 4.66 O1- ATOM 0 H GLU A 15 -1.549 6.803 -5.471 1.00 1.83 H new ATOM 0 HA GLU A 15 -4.194 6.003 -6.176 1.00 2.05 H new ATOM 0 HB2 GLU A 15 -1.489 4.812 -6.895 1.00 2.31 H new ATOM 0 HB3 GLU A 15 -3.002 4.498 -7.721 1.00 2.31 H new ATOM 0 HG2 GLU A 15 -1.582 7.179 -7.553 1.00 3.05 H new ATOM 0 HG3 GLU A 15 -1.633 6.124 -8.952 1.00 3.05 H new ATOM 246 N LEU A 16 -2.654 4.237 -3.952 1.00 1.54 N ATOM 247 CA LEU A 16 -2.787 3.104 -3.031 1.00 1.99 C ATOM 248 C LEU A 16 -4.022 3.268 -2.153 1.00 2.62 C ATOM 249 O LEU A 16 -4.483 2.316 -1.525 1.00 3.26 O ATOM 250 CB LEU A 16 -1.517 2.943 -2.172 1.00 2.13 C ATOM 251 CG LEU A 16 -0.216 2.879 -2.981 1.00 2.14 C ATOM 252 CD1 LEU A 16 0.801 1.911 -2.388 1.00 2.40 C ATOM 253 CD2 LEU A 16 -0.518 2.461 -4.389 1.00 2.38 C ATOM 0 H LEU A 16 -1.918 4.898 -3.703 1.00 1.54 H new ATOM 0 HA LEU A 16 -2.909 2.196 -3.622 1.00 1.99 H new ATOM 0 HB2 LEU A 16 -1.456 3.777 -1.473 1.00 2.13 H new ATOM 0 HB3 LEU A 16 -1.607 2.034 -1.577 1.00 2.13 H new ATOM 0 HG LEU A 16 0.222 3.877 -2.955 1.00 2.14 H new ATOM 0 HD11 LEU A 16 1.701 1.908 -3.002 1.00 2.40 H new ATOM 0 HD12 LEU A 16 1.054 2.224 -1.375 1.00 2.40 H new ATOM 0 HD13 LEU A 16 0.376 0.908 -2.362 1.00 2.40 H new ATOM 0 HD21 LEU A 16 0.408 2.416 -4.962 1.00 2.38 H new ATOM 0 HD22 LEU A 16 -0.989 1.478 -4.384 1.00 2.38 H new ATOM 0 HD23 LEU A 16 -1.193 3.184 -4.846 1.00 2.38 H new ATOM 265 N PHE A 17 -4.550 4.487 -2.116 1.00 2.64 N ATOM 266 CA PHE A 17 -5.749 4.777 -1.346 1.00 3.41 C ATOM 267 C PHE A 17 -6.960 4.874 -2.272 1.00 3.84 C ATOM 268 O PHE A 17 -8.101 4.937 -1.814 1.00 4.59 O ATOM 269 CB PHE A 17 -5.579 6.083 -0.566 1.00 3.49 C ATOM 270 CG PHE A 17 -4.432 6.057 0.403 1.00 3.24 C ATOM 271 CD1 PHE A 17 -4.620 5.633 1.709 1.00 3.31 C ATOM 272 CD2 PHE A 17 -3.164 6.457 0.009 1.00 3.50 C ATOM 273 CE1 PHE A 17 -3.566 5.607 2.603 1.00 3.33 C ATOM 274 CE2 PHE A 17 -2.108 6.434 0.899 1.00 3.56 C ATOM 275 CZ PHE A 17 -2.308 6.009 2.197 1.00 3.33 C ATOM 0 H PHE A 17 -4.164 5.290 -2.612 1.00 2.64 H new ATOM 0 HA PHE A 17 -5.911 3.965 -0.637 1.00 3.41 H new ATOM 0 HB2 PHE A 17 -5.430 6.901 -1.271 1.00 3.49 H new ATOM 0 HB3 PHE A 17 -6.499 6.294 -0.022 1.00 3.49 H new ATOM 0 HD1 PHE A 17 -5.602 5.319 2.032 1.00 3.31 H new ATOM 0 HD2 PHE A 17 -3.000 6.790 -1.005 1.00 3.50 H new ATOM 0 HE1 PHE A 17 -3.726 5.273 3.618 1.00 3.33 H new ATOM 0 HE2 PHE A 17 -1.126 6.749 0.579 1.00 3.56 H new ATOM 0 HZ PHE A 17 -1.483 5.991 2.894 1.00 3.33 H new ATOM 285 N PHE A 18 -6.701 4.886 -3.582 1.00 3.47 N ATOM 286 CA PHE A 18 -7.768 4.973 -4.574 1.00 3.96 C ATOM 287 C PHE A 18 -7.586 3.912 -5.662 1.00 3.55 C ATOM 288 O PHE A 18 -6.572 3.903 -6.360 1.00 2.91 O ATOM 289 CB PHE A 18 -7.792 6.366 -5.205 1.00 4.23 C ATOM 290 CG PHE A 18 -8.158 7.455 -4.237 1.00 4.89 C ATOM 291 CD1 PHE A 18 -9.379 8.103 -4.332 1.00 5.32 C ATOM 292 CD2 PHE A 18 -7.280 7.831 -3.233 1.00 5.32 C ATOM 293 CE1 PHE A 18 -9.719 9.105 -3.442 1.00 5.95 C ATOM 294 CE2 PHE A 18 -7.614 8.833 -2.341 1.00 5.93 C ATOM 295 CZ PHE A 18 -8.834 9.471 -2.446 1.00 6.17 C ATOM 0 H PHE A 18 -5.762 4.837 -3.977 1.00 3.47 H new ATOM 0 HA PHE A 18 -8.717 4.793 -4.069 1.00 3.96 H new ATOM 0 HB2 PHE A 18 -6.811 6.582 -5.628 1.00 4.23 H new ATOM 0 HB3 PHE A 18 -8.504 6.370 -6.031 1.00 4.23 H new ATOM 0 HD1 PHE A 18 -10.073 7.822 -5.110 1.00 5.32 H new ATOM 0 HD2 PHE A 18 -6.324 7.336 -3.146 1.00 5.32 H new ATOM 0 HE1 PHE A 18 -10.675 9.601 -3.525 1.00 5.95 H new ATOM 0 HE2 PHE A 18 -6.921 9.117 -1.563 1.00 5.93 H new ATOM 0 HZ PHE A 18 -9.096 10.255 -1.751 1.00 6.17 H new ATOM 305 N PRO A 19 -8.565 3.001 -5.823 1.00 4.05 N ATOM 306 CA PRO A 19 -8.493 1.938 -6.833 1.00 3.82 C ATOM 307 C PRO A 19 -8.378 2.490 -8.253 1.00 3.22 C ATOM 308 O PRO A 19 -9.097 3.415 -8.629 1.00 3.47 O ATOM 309 CB PRO A 19 -9.817 1.184 -6.665 1.00 4.70 C ATOM 310 CG PRO A 19 -10.294 1.533 -5.298 1.00 5.41 C ATOM 311 CD PRO A 19 -9.809 2.930 -5.038 1.00 5.00 C ATOM 0 HA PRO A 19 -7.611 1.313 -6.694 1.00 3.82 H new ATOM 0 HB2 PRO A 19 -10.540 1.484 -7.423 1.00 4.70 H new ATOM 0 HB3 PRO A 19 -9.674 0.109 -6.770 1.00 4.70 H new ATOM 0 HG2 PRO A 19 -11.381 1.479 -5.238 1.00 5.41 H new ATOM 0 HG3 PRO A 19 -9.899 0.838 -4.557 1.00 5.41 H new ATOM 0 HD2 PRO A 19 -10.534 3.676 -5.363 1.00 5.00 H new ATOM 0 HD3 PRO A 19 -9.627 3.103 -3.977 1.00 5.00 H new ATOM 319 N VAL A 20 -7.469 1.915 -9.038 1.00 2.75 N ATOM 320 CA VAL A 20 -7.263 2.343 -10.415 1.00 2.39 C ATOM 321 C VAL A 20 -8.322 1.761 -11.342 1.00 2.36 C ATOM 322 O VAL A 20 -8.896 0.707 -11.066 1.00 2.67 O ATOM 323 CB VAL A 20 -5.875 1.924 -10.923 1.00 2.54 C ATOM 324 CG1 VAL A 20 -5.617 2.478 -12.317 1.00 2.80 C ATOM 325 CG2 VAL A 20 -4.805 2.380 -9.949 1.00 2.90 C ATOM 0 H VAL A 20 -6.863 1.150 -8.741 1.00 2.75 H new ATOM 0 HA VAL A 20 -7.339 3.430 -10.422 1.00 2.39 H new ATOM 0 HB VAL A 20 -5.842 0.837 -10.989 1.00 2.54 H new ATOM 0 HG11 VAL A 20 -4.628 2.168 -12.655 1.00 2.80 H new ATOM 0 HG12 VAL A 20 -6.371 2.097 -13.005 1.00 2.80 H new ATOM 0 HG13 VAL A 20 -5.666 3.567 -12.291 1.00 2.80 H new ATOM 0 HG21 VAL A 20 -3.825 2.078 -10.318 1.00 2.90 H new ATOM 0 HG22 VAL A 20 -4.839 3.465 -9.854 1.00 2.90 H new ATOM 0 HG23 VAL A 20 -4.982 1.924 -8.975 1.00 2.90 H new ATOM 335 N GLY A 21 -8.571 2.459 -12.441 1.00 2.42 N ATOM 336 CA GLY A 21 -9.555 2.001 -13.402 1.00 2.52 C ATOM 337 C GLY A 21 -9.623 2.868 -14.651 1.00 2.65 C ATOM 338 O GLY A 21 -10.342 2.538 -15.594 1.00 3.01 O ATOM 0 H GLY A 21 -8.109 3.335 -12.685 1.00 2.42 H new ATOM 0 HA2 GLY A 21 -9.321 0.976 -13.691 1.00 2.52 H new ATOM 0 HA3 GLY A 21 -10.536 1.982 -12.927 1.00 2.52 H new ATOM 342 N ASN A 22 -8.880 3.974 -14.666 1.00 2.69 N ATOM 343 CA ASN A 22 -8.887 4.870 -15.815 1.00 3.11 C ATOM 344 C ASN A 22 -7.488 5.078 -16.397 1.00 3.00 C ATOM 345 O ASN A 22 -7.352 5.587 -17.509 1.00 3.47 O ATOM 346 CB ASN A 22 -9.487 6.222 -15.423 1.00 3.74 C ATOM 347 CG ASN A 22 -10.913 6.099 -14.924 1.00 3.98 C ATOM 348 OD1 ASN A 22 -11.864 6.175 -15.702 1.00 4.04 O ATOM 349 ND2 ASN A 22 -11.069 5.907 -13.619 1.00 4.46 N ATOM 0 H ASN A 22 -8.272 4.267 -13.901 1.00 2.69 H new ATOM 0 HA ASN A 22 -9.499 4.401 -16.585 1.00 3.11 H new ATOM 0 HB2 ASN A 22 -8.872 6.678 -14.647 1.00 3.74 H new ATOM 0 HB3 ASN A 22 -9.463 6.890 -16.284 1.00 3.74 H new ATOM 0 HD21 ASN A 22 -12.006 5.816 -13.225 1.00 4.46 H new ATOM 0 HD22 ASN A 22 -10.252 5.850 -13.011 1.00 4.46 H new ATOM 356 N SER A 23 -6.446 4.689 -15.659 1.00 2.51 N ATOM 357 CA SER A 23 -5.084 4.863 -16.153 1.00 2.53 C ATOM 358 C SER A 23 -4.200 3.655 -15.865 1.00 2.10 C ATOM 359 O SER A 23 -4.454 2.883 -14.941 1.00 1.90 O ATOM 360 CB SER A 23 -4.457 6.108 -15.524 1.00 2.85 C ATOM 361 OG SER A 23 -4.406 5.994 -14.114 1.00 2.71 O ATOM 0 H SER A 23 -6.518 4.260 -14.736 1.00 2.51 H new ATOM 0 HA SER A 23 -5.149 4.976 -17.235 1.00 2.53 H new ATOM 0 HB2 SER A 23 -3.451 6.251 -15.917 1.00 2.85 H new ATOM 0 HB3 SER A 23 -5.035 6.990 -15.800 1.00 2.85 H new ATOM 0 HG SER A 23 -4.000 6.801 -13.735 1.00 2.71 H new ATOM 367 N GLY A 24 -3.158 3.512 -16.678 1.00 2.24 N ATOM 368 CA GLY A 24 -2.206 2.434 -16.500 1.00 1.95 C ATOM 369 C GLY A 24 -1.075 2.846 -15.579 1.00 1.72 C ATOM 370 O GLY A 24 -0.681 2.086 -14.696 1.00 1.47 O ATOM 0 H GLY A 24 -2.956 4.131 -17.464 1.00 2.24 H new ATOM 0 HA2 GLY A 24 -2.714 1.562 -16.089 1.00 1.95 H new ATOM 0 HA3 GLY A 24 -1.801 2.140 -17.468 1.00 1.95 H new ATOM 374 N PRO A 25 -0.528 4.059 -15.771 1.00 1.91 N ATOM 375 CA PRO A 25 0.534 4.593 -14.925 1.00 1.84 C ATOM 376 C PRO A 25 0.187 4.470 -13.457 1.00 1.53 C ATOM 377 O PRO A 25 1.069 4.402 -12.608 1.00 1.42 O ATOM 378 CB PRO A 25 0.646 6.056 -15.349 1.00 2.19 C ATOM 379 CG PRO A 25 0.182 6.063 -16.762 1.00 2.48 C ATOM 380 CD PRO A 25 -0.886 5.007 -16.849 1.00 2.31 C ATOM 0 HA PRO A 25 1.472 4.051 -15.044 1.00 1.84 H new ATOM 0 HB2 PRO A 25 0.028 6.700 -14.724 1.00 2.19 H new ATOM 0 HB3 PRO A 25 1.671 6.418 -15.265 1.00 2.19 H new ATOM 0 HG2 PRO A 25 -0.212 7.041 -17.039 1.00 2.48 H new ATOM 0 HG3 PRO A 25 1.004 5.845 -17.444 1.00 2.48 H new ATOM 0 HD2 PRO A 25 -1.880 5.429 -16.698 1.00 2.31 H new ATOM 0 HD3 PRO A 25 -0.891 4.521 -17.825 1.00 2.31 H new ATOM 388 N ALA A 26 -1.106 4.448 -13.161 1.00 1.49 N ATOM 389 CA ALA A 26 -1.546 4.350 -11.774 1.00 1.32 C ATOM 390 C ALA A 26 -1.020 3.077 -11.149 1.00 1.06 C ATOM 391 O ALA A 26 -0.700 3.037 -9.968 1.00 0.93 O ATOM 392 CB ALA A 26 -3.062 4.356 -11.675 1.00 1.52 C ATOM 0 H ALA A 26 -1.858 4.496 -13.849 1.00 1.49 H new ATOM 0 HA ALA A 26 -1.154 5.217 -11.242 1.00 1.32 H new ATOM 0 HB1 ALA A 26 -3.359 4.282 -10.629 1.00 1.52 H new ATOM 0 HB2 ALA A 26 -3.451 5.283 -12.097 1.00 1.52 H new ATOM 0 HB3 ALA A 26 -3.466 3.508 -12.228 1.00 1.52 H new ATOM 398 N LEU A 27 -0.935 2.039 -11.952 1.00 1.12 N ATOM 399 CA LEU A 27 -0.431 0.761 -11.487 1.00 1.08 C ATOM 400 C LEU A 27 1.048 0.867 -11.191 1.00 1.01 C ATOM 401 O LEU A 27 1.538 0.330 -10.198 1.00 0.98 O ATOM 402 CB LEU A 27 -0.669 -0.308 -12.543 1.00 1.35 C ATOM 403 CG LEU A 27 -2.138 -0.586 -12.882 1.00 1.62 C ATOM 404 CD1 LEU A 27 -3.053 -0.160 -11.743 1.00 2.10 C ATOM 405 CD2 LEU A 27 -2.527 0.128 -14.165 1.00 2.05 C ATOM 0 H LEU A 27 -1.209 2.053 -12.934 1.00 1.12 H new ATOM 0 HA LEU A 27 -0.959 0.484 -10.575 1.00 1.08 H new ATOM 0 HB2 LEU A 27 -0.153 -0.013 -13.457 1.00 1.35 H new ATOM 0 HB3 LEU A 27 -0.210 -1.237 -12.204 1.00 1.35 H new ATOM 0 HG LEU A 27 -2.254 -1.660 -13.026 1.00 1.62 H new ATOM 0 HD11 LEU A 27 -4.089 -0.369 -12.011 1.00 2.10 H new ATOM 0 HD12 LEU A 27 -2.793 -0.714 -10.841 1.00 2.10 H new ATOM 0 HD13 LEU A 27 -2.934 0.908 -11.560 1.00 2.10 H new ATOM 0 HD21 LEU A 27 -3.573 -0.078 -14.394 1.00 2.05 H new ATOM 0 HD22 LEU A 27 -2.388 1.202 -14.040 1.00 2.05 H new ATOM 0 HD23 LEU A 27 -1.900 -0.226 -14.983 1.00 2.05 H new ATOM 417 N ALA A 28 1.760 1.558 -12.065 1.00 1.16 N ATOM 418 CA ALA A 28 3.186 1.749 -11.881 1.00 1.33 C ATOM 419 C ALA A 28 3.419 2.665 -10.695 1.00 1.26 C ATOM 420 O ALA A 28 4.379 2.502 -9.938 1.00 1.31 O ATOM 421 CB ALA A 28 3.822 2.318 -13.140 1.00 1.68 C ATOM 0 H ALA A 28 1.376 1.993 -12.904 1.00 1.16 H new ATOM 0 HA ALA A 28 3.655 0.785 -11.684 1.00 1.33 H new ATOM 0 HB1 ALA A 28 4.891 2.453 -12.978 1.00 1.68 H new ATOM 0 HB2 ALA A 28 3.664 1.630 -13.970 1.00 1.68 H new ATOM 0 HB3 ALA A 28 3.367 3.280 -13.375 1.00 1.68 H new ATOM 427 N GLN A 29 2.514 3.619 -10.534 1.00 1.24 N ATOM 428 CA GLN A 29 2.599 4.570 -9.432 1.00 1.29 C ATOM 429 C GLN A 29 2.314 3.840 -8.131 1.00 1.03 C ATOM 430 O GLN A 29 3.060 3.936 -7.146 1.00 1.10 O ATOM 431 CB GLN A 29 1.583 5.701 -9.636 1.00 1.50 C ATOM 432 CG GLN A 29 1.975 6.677 -10.734 1.00 1.85 C ATOM 433 CD GLN A 29 0.944 7.769 -10.939 1.00 1.88 C ATOM 434 OE1 GLN A 29 -0.250 7.562 -10.717 1.00 2.46 O ATOM 435 NE2 GLN A 29 1.400 8.941 -11.366 1.00 2.13 N ATOM 0 H GLN A 29 1.713 3.756 -11.150 1.00 1.24 H new ATOM 0 HA GLN A 29 3.598 5.005 -9.397 1.00 1.29 H new ATOM 0 HB2 GLN A 29 0.612 5.268 -9.876 1.00 1.50 H new ATOM 0 HB3 GLN A 29 1.466 6.247 -8.700 1.00 1.50 H new ATOM 0 HG2 GLN A 29 2.935 7.131 -10.486 1.00 1.85 H new ATOM 0 HG3 GLN A 29 2.112 6.132 -11.668 1.00 1.85 H new ATOM 0 HE21 GLN A 29 2.397 9.068 -11.537 1.00 2.13 H new ATOM 0 HE22 GLN A 29 0.753 9.714 -11.523 1.00 2.13 H new ATOM 444 N ILE A 30 1.227 3.086 -8.158 1.00 0.85 N ATOM 445 CA ILE A 30 0.818 2.287 -7.036 1.00 0.87 C ATOM 446 C ILE A 30 1.875 1.255 -6.668 1.00 0.85 C ATOM 447 O ILE A 30 2.186 1.049 -5.495 1.00 1.00 O ATOM 448 CB ILE A 30 -0.500 1.549 -7.350 1.00 1.07 C ATOM 449 CG1 ILE A 30 -1.681 2.513 -7.348 1.00 1.31 C ATOM 450 CG2 ILE A 30 -0.720 0.425 -6.364 1.00 1.39 C ATOM 451 CD1 ILE A 30 -3.009 1.852 -7.619 1.00 1.41 C ATOM 0 H ILE A 30 0.608 3.017 -8.966 1.00 0.85 H new ATOM 0 HA ILE A 30 0.677 2.966 -6.195 1.00 0.87 H new ATOM 0 HB ILE A 30 -0.423 1.121 -8.350 1.00 1.07 H new ATOM 0 HG12 ILE A 30 -1.726 3.015 -6.381 1.00 1.31 H new ATOM 0 HG13 ILE A 30 -1.510 3.284 -8.099 1.00 1.31 H new ATOM 0 HG21 ILE A 30 -1.654 -0.087 -6.598 1.00 1.39 H new ATOM 0 HG22 ILE A 30 0.107 -0.282 -6.428 1.00 1.39 H new ATOM 0 HG23 ILE A 30 -0.772 0.832 -5.354 1.00 1.39 H new ATOM 0 HD11 ILE A 30 -3.799 2.602 -7.601 1.00 1.41 H new ATOM 0 HD12 ILE A 30 -2.984 1.374 -8.598 1.00 1.41 H new ATOM 0 HD13 ILE A 30 -3.205 1.101 -6.854 1.00 1.41 H new ATOM 463 N ALA A 31 2.416 0.618 -7.682 1.00 0.86 N ATOM 464 CA ALA A 31 3.425 -0.409 -7.492 1.00 1.12 C ATOM 465 C ALA A 31 4.646 0.163 -6.796 1.00 1.15 C ATOM 466 O ALA A 31 5.337 -0.532 -6.054 1.00 1.34 O ATOM 467 CB ALA A 31 3.813 -1.024 -8.828 1.00 1.36 C ATOM 0 H ALA A 31 2.173 0.793 -8.657 1.00 0.86 H new ATOM 0 HA ALA A 31 3.005 -1.191 -6.859 1.00 1.12 H new ATOM 0 HB1 ALA A 31 4.570 -1.792 -8.669 1.00 1.36 H new ATOM 0 HB2 ALA A 31 2.934 -1.472 -9.292 1.00 1.36 H new ATOM 0 HB3 ALA A 31 4.214 -0.250 -9.482 1.00 1.36 H new ATOM 473 N ASP A 32 4.900 1.440 -7.033 1.00 1.13 N ATOM 474 CA ASP A 32 6.066 2.091 -6.462 1.00 1.35 C ATOM 475 C ASP A 32 5.870 2.293 -4.983 1.00 1.35 C ATOM 476 O ASP A 32 6.772 2.051 -4.177 1.00 1.51 O ATOM 477 CB ASP A 32 6.343 3.428 -7.152 1.00 1.57 C ATOM 478 CG ASP A 32 6.751 3.261 -8.602 1.00 1.77 C ATOM 479 OD1 ASP A 32 7.580 2.372 -8.888 1.00 1.97 O ATOM 480 OD2 ASP A 32 6.244 4.023 -9.453 1.00 2.21 O1- ATOM 0 H ASP A 32 4.317 2.043 -7.614 1.00 1.13 H new ATOM 0 HA ASP A 32 6.931 1.447 -6.621 1.00 1.35 H new ATOM 0 HB2 ASP A 32 5.451 4.052 -7.099 1.00 1.57 H new ATOM 0 HB3 ASP A 32 7.132 3.954 -6.614 1.00 1.57 H new ATOM 485 N ALA A 33 4.678 2.725 -4.629 1.00 1.25 N ATOM 486 CA ALA A 33 4.363 2.952 -3.239 1.00 1.40 C ATOM 487 C ALA A 33 4.304 1.631 -2.493 1.00 1.47 C ATOM 488 O ALA A 33 4.683 1.550 -1.327 1.00 1.68 O ATOM 489 CB ALA A 33 3.071 3.719 -3.112 1.00 1.46 C ATOM 0 H ALA A 33 3.918 2.924 -5.280 1.00 1.25 H new ATOM 0 HA ALA A 33 5.151 3.555 -2.788 1.00 1.40 H new ATOM 0 HB1 ALA A 33 2.847 3.882 -2.058 1.00 1.46 H new ATOM 0 HB2 ALA A 33 3.168 4.681 -3.616 1.00 1.46 H new ATOM 0 HB3 ALA A 33 2.263 3.149 -3.571 1.00 1.46 H new ATOM 495 N LYS A 34 3.817 0.594 -3.169 1.00 1.40 N ATOM 496 CA LYS A 34 3.733 -0.725 -2.562 1.00 1.66 C ATOM 497 C LYS A 34 5.123 -1.217 -2.180 1.00 1.71 C ATOM 498 O LYS A 34 5.319 -1.774 -1.102 1.00 2.01 O ATOM 499 CB LYS A 34 3.074 -1.728 -3.511 1.00 1.75 C ATOM 500 CG LYS A 34 2.756 -3.057 -2.843 1.00 1.91 C ATOM 501 CD LYS A 34 2.424 -4.138 -3.860 1.00 2.07 C ATOM 502 CE LYS A 34 1.908 -5.396 -3.178 1.00 2.56 C ATOM 503 NZ LYS A 34 1.620 -6.484 -4.153 1.00 2.85 N1+ ATOM 0 H LYS A 34 3.478 0.643 -4.130 1.00 1.40 H new ATOM 0 HA LYS A 34 3.118 -0.643 -1.666 1.00 1.66 H new ATOM 0 HB2 LYS A 34 2.154 -1.296 -3.905 1.00 1.75 H new ATOM 0 HB3 LYS A 34 3.734 -1.903 -4.361 1.00 1.75 H new ATOM 0 HG2 LYS A 34 3.608 -3.374 -2.241 1.00 1.91 H new ATOM 0 HG3 LYS A 34 1.915 -2.929 -2.162 1.00 1.91 H new ATOM 0 HD2 LYS A 34 1.674 -3.766 -4.558 1.00 2.07 H new ATOM 0 HD3 LYS A 34 3.313 -4.377 -4.444 1.00 2.07 H new ATOM 0 HE2 LYS A 34 2.645 -5.744 -2.455 1.00 2.56 H new ATOM 0 HE3 LYS A 34 1.001 -5.160 -2.621 1.00 2.56 H new ATOM 0 HZ1 LYS A 34 1.086 -7.241 -3.681 1.00 2.85 H new ATOM 0 HZ2 LYS A 34 1.058 -6.104 -4.941 1.00 2.85 H new ATOM 0 HZ3 LYS A 34 2.515 -6.868 -4.519 1.00 2.85 H new ATOM 517 N LEU A 35 6.095 -1.001 -3.067 1.00 1.51 N ATOM 518 CA LEU A 35 7.464 -1.425 -2.801 1.00 1.62 C ATOM 519 C LEU A 35 8.014 -0.681 -1.595 1.00 1.70 C ATOM 520 O LEU A 35 8.664 -1.266 -0.729 1.00 1.88 O ATOM 521 CB LEU A 35 8.352 -1.174 -4.023 1.00 1.54 C ATOM 522 CG LEU A 35 8.116 -2.101 -5.224 1.00 1.68 C ATOM 523 CD1 LEU A 35 6.825 -2.895 -5.073 1.00 2.31 C ATOM 524 CD2 LEU A 35 8.093 -1.292 -6.511 1.00 1.65 C ATOM 0 H LEU A 35 5.959 -0.539 -3.966 1.00 1.51 H new ATOM 0 HA LEU A 35 7.461 -2.494 -2.589 1.00 1.62 H new ATOM 0 HB2 LEU A 35 8.206 -0.144 -4.349 1.00 1.54 H new ATOM 0 HB3 LEU A 35 9.394 -1.266 -3.716 1.00 1.54 H new ATOM 0 HG LEU A 35 8.939 -2.814 -5.264 1.00 1.68 H new ATOM 0 HD11 LEU A 35 6.691 -3.540 -5.941 1.00 2.31 H new ATOM 0 HD12 LEU A 35 6.877 -3.506 -4.172 1.00 2.31 H new ATOM 0 HD13 LEU A 35 5.982 -2.208 -4.998 1.00 2.31 H new ATOM 0 HD21 LEU A 35 7.925 -1.959 -7.357 1.00 1.65 H new ATOM 0 HD22 LEU A 35 7.290 -0.556 -6.464 1.00 1.65 H new ATOM 0 HD23 LEU A 35 9.047 -0.780 -6.636 1.00 1.65 H new ATOM 536 N VAL A 36 7.743 0.617 -1.549 1.00 1.67 N ATOM 537 CA VAL A 36 8.197 1.452 -0.441 1.00 1.92 C ATOM 538 C VAL A 36 7.454 1.106 0.849 1.00 2.27 C ATOM 539 O VAL A 36 8.013 1.194 1.942 1.00 2.56 O ATOM 540 CB VAL A 36 8.007 2.951 -0.755 1.00 2.08 C ATOM 541 CG1 VAL A 36 8.486 3.809 0.407 1.00 2.44 C ATOM 542 CG2 VAL A 36 8.737 3.324 -2.036 1.00 1.96 C ATOM 0 H VAL A 36 7.212 1.115 -2.264 1.00 1.67 H new ATOM 0 HA VAL A 36 9.260 1.252 -0.304 1.00 1.92 H new ATOM 0 HB VAL A 36 6.943 3.139 -0.900 1.00 2.08 H new ATOM 0 HG11 VAL A 36 8.343 4.862 0.165 1.00 2.44 H new ATOM 0 HG12 VAL A 36 7.915 3.562 1.302 1.00 2.44 H new ATOM 0 HG13 VAL A 36 9.544 3.619 0.588 1.00 2.44 H new ATOM 0 HG21 VAL A 36 8.592 4.385 -2.242 1.00 1.96 H new ATOM 0 HG22 VAL A 36 9.801 3.119 -1.921 1.00 1.96 H new ATOM 0 HG23 VAL A 36 8.342 2.736 -2.864 1.00 1.96 H new ATOM 552 N CYS A 37 6.191 0.711 0.711 1.00 2.30 N ATOM 553 CA CYS A 37 5.363 0.347 1.859 1.00 2.78 C ATOM 554 C CYS A 37 5.718 -1.050 2.367 1.00 3.05 C ATOM 555 O CYS A 37 5.462 -1.383 3.525 1.00 3.55 O ATOM 556 CB CYS A 37 3.879 0.406 1.472 1.00 2.92 C ATOM 557 SG CYS A 37 2.715 -0.061 2.802 1.00 2.70 S ATOM 0 H CYS A 37 5.716 0.634 -0.189 1.00 2.30 H new ATOM 0 HA CYS A 37 5.554 1.060 2.661 1.00 2.78 H new ATOM 0 HB2 CYS A 37 3.645 1.419 1.144 1.00 2.92 H new ATOM 0 HB3 CYS A 37 3.715 -0.252 0.619 1.00 2.92 H new ATOM 562 N ASN A 38 6.309 -1.863 1.494 1.00 2.91 N ATOM 563 CA ASN A 38 6.694 -3.224 1.852 1.00 3.45 C ATOM 564 C ASN A 38 8.020 -3.262 2.610 1.00 3.36 C ATOM 565 O ASN A 38 8.237 -4.146 3.438 1.00 3.83 O ATOM 566 CB ASN A 38 6.785 -4.104 0.601 1.00 3.70 C ATOM 567 CG ASN A 38 5.426 -4.470 0.012 1.00 3.92 C ATOM 568 OD1 ASN A 38 5.304 -5.474 -0.689 1.00 4.18 O ATOM 569 ND2 ASN A 38 4.396 -3.675 0.296 1.00 4.10 N ATOM 0 H ASN A 38 6.531 -1.602 0.533 1.00 2.91 H new ATOM 0 HA ASN A 38 5.919 -3.614 2.513 1.00 3.45 H new ATOM 0 HB2 ASN A 38 7.372 -3.585 -0.156 1.00 3.70 H new ATOM 0 HB3 ASN A 38 7.323 -5.019 0.849 1.00 3.70 H new ATOM 0 HD21 ASN A 38 3.469 -3.890 -0.071 1.00 4.10 H new ATOM 0 HD22 ASN A 38 4.534 -2.851 0.881 1.00 4.10 H new ATOM 576 N ARG A 39 8.911 -2.312 2.330 1.00 2.85 N ATOM 577 CA ARG A 39 10.206 -2.283 3.007 1.00 2.71 C ATOM 578 C ARG A 39 10.202 -1.319 4.193 1.00 2.32 C ATOM 579 O ARG A 39 11.165 -1.263 4.957 1.00 2.32 O ATOM 580 CB ARG A 39 11.307 -1.887 2.022 1.00 2.85 C ATOM 581 CG ARG A 39 11.439 -2.836 0.842 1.00 3.52 C ATOM 582 CD ARG A 39 12.554 -2.406 -0.097 1.00 4.09 C ATOM 583 NE ARG A 39 12.687 -3.307 -1.239 1.00 4.53 N ATOM 584 CZ ARG A 39 13.575 -3.141 -2.216 1.00 5.23 C ATOM 585 NH1 ARG A 39 14.408 -2.108 -2.196 1.00 5.50 N1+ ATOM 586 NH2 ARG A 39 13.630 -4.008 -3.217 1.00 5.96 N ATOM 0 H ARG A 39 8.764 -1.565 1.651 1.00 2.85 H new ATOM 0 HA ARG A 39 10.400 -3.285 3.389 1.00 2.71 H new ATOM 0 HB2 ARG A 39 11.105 -0.883 1.649 1.00 2.85 H new ATOM 0 HB3 ARG A 39 12.259 -1.845 2.552 1.00 2.85 H new ATOM 0 HG2 ARG A 39 11.637 -3.845 1.205 1.00 3.52 H new ATOM 0 HG3 ARG A 39 10.496 -2.873 0.296 1.00 3.52 H new ATOM 0 HD2 ARG A 39 12.357 -1.395 -0.454 1.00 4.09 H new ATOM 0 HD3 ARG A 39 13.496 -2.373 0.450 1.00 4.09 H new ATOM 0 HE ARG A 39 12.062 -4.111 -1.291 1.00 4.53 H new ATOM 0 HH11 ARG A 39 14.369 -1.437 -1.429 1.00 5.50 H new ATOM 0 HH12 ARG A 39 15.087 -1.986 -2.947 1.00 5.50 H new ATOM 0 HH21 ARG A 39 12.991 -4.803 -3.239 1.00 5.96 H new ATOM 0 HH22 ARG A 39 14.311 -3.880 -3.966 1.00 5.96 H new ATOM 600 N CYS A 40 9.119 -0.562 4.345 1.00 2.21 N ATOM 601 CA CYS A 40 8.990 0.370 5.458 1.00 2.26 C ATOM 602 C CYS A 40 8.639 -0.390 6.738 1.00 2.61 C ATOM 603 O CYS A 40 7.925 -1.393 6.690 1.00 2.77 O ATOM 604 CB CYS A 40 7.943 1.443 5.127 1.00 2.34 C ATOM 605 SG CYS A 40 7.098 2.194 6.560 1.00 1.86 S ATOM 0 H CYS A 40 8.320 -0.576 3.712 1.00 2.21 H new ATOM 0 HA CYS A 40 9.941 0.876 5.623 1.00 2.26 H new ATOM 0 HB2 CYS A 40 8.430 2.236 4.559 1.00 2.34 H new ATOM 0 HB3 CYS A 40 7.190 1.000 4.475 1.00 2.34 H new ATOM 610 N PRO A 41 9.135 0.074 7.897 1.00 2.99 N ATOM 611 CA PRO A 41 8.872 -0.568 9.189 1.00 3.58 C ATOM 612 C PRO A 41 7.429 -1.053 9.336 1.00 3.72 C ATOM 613 O PRO A 41 6.525 -0.564 8.659 1.00 4.42 O ATOM 614 CB PRO A 41 9.166 0.550 10.181 1.00 4.16 C ATOM 615 CG PRO A 41 10.247 1.345 9.530 1.00 3.79 C ATOM 616 CD PRO A 41 9.997 1.265 8.045 1.00 3.10 C ATOM 0 HA PRO A 41 9.473 -1.467 9.330 1.00 3.58 H new ATOM 0 HB2 PRO A 41 8.282 1.159 10.368 1.00 4.16 H new ATOM 0 HB3 PRO A 41 9.489 0.153 11.144 1.00 4.16 H new ATOM 0 HG2 PRO A 41 10.228 2.380 9.872 1.00 3.79 H new ATOM 0 HG3 PRO A 41 11.229 0.944 9.781 1.00 3.79 H new ATOM 0 HD2 PRO A 41 9.505 2.164 7.673 1.00 3.10 H new ATOM 0 HD3 PRO A 41 10.928 1.157 7.488 1.00 3.10 H new ATOM 624 N VAL A 42 7.229 -2.018 10.230 1.00 3.42 N ATOM 625 CA VAL A 42 5.906 -2.582 10.477 1.00 3.71 C ATOM 626 C VAL A 42 5.341 -2.097 11.810 1.00 3.72 C ATOM 627 O VAL A 42 6.031 -2.097 12.829 1.00 4.29 O ATOM 628 CB VAL A 42 5.944 -4.122 10.480 1.00 4.48 C ATOM 629 CG1 VAL A 42 4.541 -4.695 10.616 1.00 4.82 C ATOM 630 CG2 VAL A 42 6.619 -4.641 9.219 1.00 5.23 C ATOM 0 H VAL A 42 7.971 -2.427 10.798 1.00 3.42 H new ATOM 0 HA VAL A 42 5.261 -2.242 9.666 1.00 3.71 H new ATOM 0 HB VAL A 42 6.528 -4.449 11.340 1.00 4.48 H new ATOM 0 HG11 VAL A 42 4.591 -5.784 10.616 1.00 4.82 H new ATOM 0 HG12 VAL A 42 4.097 -4.352 11.551 1.00 4.82 H new ATOM 0 HG13 VAL A 42 3.928 -4.360 9.779 1.00 4.82 H new ATOM 0 HG21 VAL A 42 6.637 -5.731 9.238 1.00 5.23 H new ATOM 0 HG22 VAL A 42 6.064 -4.303 8.344 1.00 5.23 H new ATOM 0 HG23 VAL A 42 7.640 -4.262 9.170 1.00 5.23 H new ATOM 640 N THR A 43 4.079 -1.685 11.789 1.00 3.43 N ATOM 641 CA THR A 43 3.407 -1.187 12.982 1.00 3.73 C ATOM 642 C THR A 43 2.016 -1.779 13.133 1.00 3.66 C ATOM 643 O THR A 43 1.482 -2.416 12.217 1.00 3.29 O ATOM 644 CB THR A 43 3.243 0.340 12.945 1.00 3.96 C ATOM 645 OG1 THR A 43 2.265 0.701 11.961 1.00 3.69 O ATOM 646 CG2 THR A 43 4.552 1.020 12.620 1.00 4.50 C ATOM 0 H THR A 43 3.497 -1.687 10.951 1.00 3.43 H new ATOM 0 HA THR A 43 4.039 -1.483 13.819 1.00 3.73 H new ATOM 0 HB THR A 43 2.916 0.668 13.932 1.00 3.96 H new ATOM 0 HG1 THR A 43 2.359 0.120 11.178 1.00 3.69 H new ATOM 0 HG21 THR A 43 4.406 2.100 12.601 1.00 4.50 H new ATOM 0 HG22 THR A 43 5.292 0.767 13.380 1.00 4.50 H new ATOM 0 HG23 THR A 43 4.904 0.684 11.645 1.00 4.50 H new ATOM 654 N THR A 44 1.427 -1.542 14.297 1.00 4.35 N ATOM 655 CA THR A 44 0.080 -2.000 14.573 1.00 4.63 C ATOM 656 C THR A 44 -0.868 -1.454 13.513 1.00 3.94 C ATOM 657 O THR A 44 -1.904 -2.051 13.225 1.00 4.00 O ATOM 658 CB THR A 44 -0.397 -1.550 15.968 1.00 5.70 C ATOM 659 OG1 THR A 44 0.520 -2.001 16.970 1.00 6.41 O ATOM 660 CG2 THR A 44 -1.787 -2.093 16.267 1.00 6.27 C ATOM 0 H THR A 44 1.866 -1.033 15.065 1.00 4.35 H new ATOM 0 HA THR A 44 0.083 -3.090 14.552 1.00 4.63 H new ATOM 0 HB THR A 44 -0.439 -0.461 15.978 1.00 5.70 H new ATOM 0 HG1 THR A 44 0.210 -1.709 17.853 1.00 6.41 H new ATOM 0 HG21 THR A 44 -2.102 -1.762 17.257 1.00 6.27 H new ATOM 0 HG22 THR A 44 -2.490 -1.724 15.520 1.00 6.27 H new ATOM 0 HG23 THR A 44 -1.766 -3.182 16.238 1.00 6.27 H new ATOM 668 N GLU A 45 -0.505 -0.305 12.935 1.00 3.59 N ATOM 669 CA GLU A 45 -1.326 0.319 11.906 1.00 3.30 C ATOM 670 C GLU A 45 -1.438 -0.587 10.686 1.00 2.69 C ATOM 671 O GLU A 45 -2.508 -0.727 10.097 1.00 2.95 O ATOM 672 CB GLU A 45 -0.737 1.670 11.494 1.00 3.58 C ATOM 673 CG GLU A 45 -0.792 2.716 12.595 1.00 3.98 C ATOM 674 CD GLU A 45 -2.193 2.912 13.142 1.00 4.30 C ATOM 675 OE1 GLU A 45 -2.557 2.205 14.106 1.00 4.58 O ATOM 676 OE2 GLU A 45 -2.924 3.772 12.609 1.00 4.71 O1- ATOM 0 H GLU A 45 0.348 0.206 13.164 1.00 3.59 H new ATOM 0 HA GLU A 45 -2.322 0.478 12.320 1.00 3.30 H new ATOM 0 HB2 GLU A 45 0.300 1.528 11.190 1.00 3.58 H new ATOM 0 HB3 GLU A 45 -1.276 2.042 10.623 1.00 3.58 H new ATOM 0 HG2 GLU A 45 -0.127 2.420 13.406 1.00 3.98 H new ATOM 0 HG3 GLU A 45 -0.420 3.665 12.209 1.00 3.98 H new ATOM 683 N CYS A 46 -0.320 -1.202 10.315 1.00 2.29 N ATOM 684 CA CYS A 46 -0.286 -2.095 9.163 1.00 2.34 C ATOM 685 C CYS A 46 -1.064 -3.372 9.458 1.00 2.72 C ATOM 686 O CYS A 46 -1.853 -3.835 8.632 1.00 3.24 O ATOM 687 CB CYS A 46 1.157 -2.439 8.779 1.00 2.42 C ATOM 688 SG CYS A 46 2.359 -1.106 9.091 1.00 2.25 S ATOM 0 H CYS A 46 0.574 -1.098 10.795 1.00 2.29 H new ATOM 0 HA CYS A 46 -0.753 -1.580 8.324 1.00 2.34 H new ATOM 0 HB2 CYS A 46 1.465 -3.326 9.332 1.00 2.42 H new ATOM 0 HB3 CYS A 46 1.186 -2.697 7.720 1.00 2.42 H new ATOM 693 N LEU A 47 -0.845 -3.939 10.644 1.00 2.97 N ATOM 694 CA LEU A 47 -1.542 -5.162 11.033 1.00 3.78 C ATOM 695 C LEU A 47 -3.035 -4.895 11.155 1.00 4.19 C ATOM 696 O LEU A 47 -3.863 -5.641 10.626 1.00 4.73 O ATOM 697 CB LEU A 47 -1.004 -5.707 12.359 1.00 4.40 C ATOM 698 CG LEU A 47 0.419 -6.267 12.311 1.00 4.55 C ATOM 699 CD1 LEU A 47 0.573 -7.241 11.153 1.00 4.85 C ATOM 700 CD2 LEU A 47 1.429 -5.139 12.203 1.00 5.05 C ATOM 0 H LEU A 47 -0.198 -3.576 11.344 1.00 2.97 H new ATOM 0 HA LEU A 47 -1.368 -5.910 10.259 1.00 3.78 H new ATOM 0 HB2 LEU A 47 -1.037 -4.909 13.100 1.00 4.40 H new ATOM 0 HB3 LEU A 47 -1.674 -6.493 12.707 1.00 4.40 H new ATOM 0 HG LEU A 47 0.608 -6.809 13.238 1.00 4.55 H new ATOM 0 HD11 LEU A 47 1.592 -7.628 11.136 1.00 4.85 H new ATOM 0 HD12 LEU A 47 -0.127 -8.067 11.277 1.00 4.85 H new ATOM 0 HD13 LEU A 47 0.365 -6.727 10.215 1.00 4.85 H new ATOM 0 HD21 LEU A 47 2.436 -5.554 12.170 1.00 5.05 H new ATOM 0 HD22 LEU A 47 1.242 -4.569 11.293 1.00 5.05 H new ATOM 0 HD23 LEU A 47 1.335 -4.483 13.068 1.00 5.05 H new ATOM 712 N SER A 48 -3.369 -3.808 11.839 1.00 4.20 N ATOM 713 CA SER A 48 -4.762 -3.425 12.033 1.00 4.87 C ATOM 714 C SER A 48 -5.425 -3.176 10.689 1.00 4.81 C ATOM 715 O SER A 48 -6.610 -3.452 10.502 1.00 5.48 O ATOM 716 CB SER A 48 -4.857 -2.173 12.907 1.00 5.23 C ATOM 717 OG SER A 48 -4.280 -2.396 14.182 1.00 5.85 O ATOM 0 H SER A 48 -2.694 -3.176 12.269 1.00 4.20 H new ATOM 0 HA SER A 48 -5.280 -4.240 12.539 1.00 4.87 H new ATOM 0 HB2 SER A 48 -4.350 -1.343 12.415 1.00 5.23 H new ATOM 0 HB3 SER A 48 -5.902 -1.885 13.023 1.00 5.23 H new ATOM 0 HG SER A 48 -3.355 -2.701 14.074 1.00 5.85 H new ATOM 723 N TRP A 49 -4.644 -2.654 9.756 1.00 4.23 N ATOM 724 CA TRP A 49 -5.133 -2.378 8.415 1.00 4.59 C ATOM 725 C TRP A 49 -5.568 -3.679 7.759 1.00 4.95 C ATOM 726 O TRP A 49 -6.596 -3.739 7.086 1.00 5.71 O ATOM 727 CB TRP A 49 -4.047 -1.700 7.576 1.00 4.34 C ATOM 728 CG TRP A 49 -4.506 -1.328 6.199 1.00 5.19 C ATOM 729 CD1 TRP A 49 -4.397 -2.084 5.067 1.00 5.74 C ATOM 730 CD2 TRP A 49 -5.147 -0.110 5.809 1.00 5.86 C ATOM 731 NE1 TRP A 49 -4.930 -1.409 3.996 1.00 6.60 N ATOM 732 CE2 TRP A 49 -5.398 -0.194 4.426 1.00 6.66 C ATOM 733 CE3 TRP A 49 -5.535 1.046 6.493 1.00 6.10 C ATOM 734 CZ2 TRP A 49 -6.018 0.831 3.717 1.00 7.52 C ATOM 735 CZ3 TRP A 49 -6.150 2.063 5.788 1.00 7.03 C ATOM 736 CH2 TRP A 49 -6.387 1.950 4.413 1.00 7.67 C ATOM 0 H TRP A 49 -3.664 -2.412 9.904 1.00 4.23 H new ATOM 0 HA TRP A 49 -5.986 -1.702 8.479 1.00 4.59 H new ATOM 0 HB2 TRP A 49 -3.706 -0.803 8.092 1.00 4.34 H new ATOM 0 HB3 TRP A 49 -3.189 -2.368 7.497 1.00 4.34 H new ATOM 0 HD1 TRP A 49 -3.956 -3.069 5.021 1.00 5.74 H new ATOM 0 HE1 TRP A 49 -4.971 -1.755 3.037 1.00 6.60 H new ATOM 0 HE3 TRP A 49 -5.357 1.142 7.554 1.00 6.10 H new ATOM 0 HZ2 TRP A 49 -6.201 0.746 2.656 1.00 7.52 H new ATOM 0 HZ3 TRP A 49 -6.453 2.960 6.307 1.00 7.03 H new ATOM 0 HH2 TRP A 49 -6.871 2.762 3.891 1.00 7.67 H new ATOM 747 N ALA A 50 -4.771 -4.724 7.966 1.00 4.62 N ATOM 748 CA ALA A 50 -5.078 -6.036 7.420 1.00 5.25 C ATOM 749 C ALA A 50 -6.402 -6.538 7.977 1.00 5.86 C ATOM 750 O ALA A 50 -7.213 -7.114 7.253 1.00 6.61 O ATOM 751 CB ALA A 50 -3.960 -7.019 7.735 1.00 5.08 C ATOM 0 H ALA A 50 -3.908 -4.684 8.509 1.00 4.62 H new ATOM 0 HA ALA A 50 -5.164 -5.952 6.337 1.00 5.25 H new ATOM 0 HB1 ALA A 50 -4.206 -7.996 7.319 1.00 5.08 H new ATOM 0 HB2 ALA A 50 -3.028 -6.663 7.297 1.00 5.08 H new ATOM 0 HB3 ALA A 50 -3.844 -7.104 8.815 1.00 5.08 H new ATOM 757 N LEU A 51 -6.621 -6.310 9.270 1.00 5.70 N ATOM 758 CA LEU A 51 -7.864 -6.734 9.905 1.00 6.44 C ATOM 759 C LEU A 51 -9.032 -5.896 9.403 1.00 6.99 C ATOM 760 O LEU A 51 -10.154 -6.385 9.271 1.00 7.73 O ATOM 761 CB LEU A 51 -7.766 -6.641 11.432 1.00 6.49 C ATOM 762 CG LEU A 51 -6.900 -7.710 12.102 1.00 6.39 C ATOM 763 CD1 LEU A 51 -7.325 -9.101 11.658 1.00 6.17 C ATOM 764 CD2 LEU A 51 -5.428 -7.480 11.801 1.00 6.43 C ATOM 0 H LEU A 51 -5.962 -5.840 9.891 1.00 5.70 H new ATOM 0 HA LEU A 51 -8.036 -7.777 9.638 1.00 6.44 H new ATOM 0 HB2 LEU A 51 -7.370 -5.660 11.694 1.00 6.49 H new ATOM 0 HB3 LEU A 51 -8.772 -6.700 11.848 1.00 6.49 H new ATOM 0 HG LEU A 51 -7.043 -7.635 13.180 1.00 6.39 H new ATOM 0 HD11 LEU A 51 -6.697 -9.846 12.146 1.00 6.17 H new ATOM 0 HD12 LEU A 51 -8.366 -9.268 11.933 1.00 6.17 H new ATOM 0 HD13 LEU A 51 -7.217 -9.187 10.577 1.00 6.17 H new ATOM 0 HD21 LEU A 51 -4.832 -8.252 12.288 1.00 6.43 H new ATOM 0 HD22 LEU A 51 -5.266 -7.522 10.724 1.00 6.43 H new ATOM 0 HD23 LEU A 51 -5.129 -6.501 12.175 1.00 6.43 H new ATOM 776 N ASN A 52 -8.753 -4.630 9.128 1.00 6.71 N ATOM 777 CA ASN A 52 -9.770 -3.708 8.635 1.00 7.39 C ATOM 778 C ASN A 52 -10.155 -4.036 7.198 1.00 7.94 C ATOM 779 O ASN A 52 -11.289 -3.804 6.778 1.00 8.70 O ATOM 780 CB ASN A 52 -9.270 -2.266 8.727 1.00 7.10 C ATOM 781 CG ASN A 52 -8.947 -1.854 10.149 1.00 7.03 C ATOM 782 OD1 ASN A 52 -9.552 -2.347 11.102 1.00 7.08 O ATOM 783 ND2 ASN A 52 -7.990 -0.946 10.301 1.00 7.21 N ATOM 0 H ASN A 52 -7.828 -4.215 9.238 1.00 6.71 H new ATOM 0 HA ASN A 52 -10.656 -3.818 9.261 1.00 7.39 H new ATOM 0 HB2 ASN A 52 -8.380 -2.153 8.108 1.00 7.10 H new ATOM 0 HB3 ASN A 52 -10.027 -1.596 8.321 1.00 7.10 H new ATOM 0 HD21 ASN A 52 -7.730 -0.630 11.236 1.00 7.21 H new ATOM 0 HD22 ASN A 52 -7.515 -0.564 9.483 1.00 7.21 H new ATOM 790 N THR A 53 -9.203 -4.577 6.451 1.00 7.71 N ATOM 791 CA THR A 53 -9.433 -4.937 5.056 1.00 8.40 C ATOM 792 C THR A 53 -9.656 -6.439 4.895 1.00 8.70 C ATOM 793 O THR A 53 -9.913 -6.923 3.793 1.00 9.31 O ATOM 794 CB THR A 53 -8.250 -4.509 4.172 1.00 8.44 C ATOM 795 OG1 THR A 53 -7.091 -5.288 4.494 1.00 7.93 O ATOM 796 CG2 THR A 53 -7.945 -3.036 4.374 1.00 8.38 C ATOM 0 H THR A 53 -8.261 -4.777 6.787 1.00 7.71 H new ATOM 0 HA THR A 53 -10.332 -4.409 4.738 1.00 8.40 H new ATOM 0 HB THR A 53 -8.519 -4.675 3.129 1.00 8.44 H new ATOM 0 HG1 THR A 53 -6.665 -4.923 5.298 1.00 7.93 H new ATOM 0 HG21 THR A 53 -7.105 -2.748 3.741 1.00 8.38 H new ATOM 0 HG22 THR A 53 -8.820 -2.443 4.107 1.00 8.38 H new ATOM 0 HG23 THR A 53 -7.690 -2.857 5.419 1.00 8.38 H new ATOM 804 N GLY A 54 -9.554 -7.170 6.000 1.00 8.39 N ATOM 805 CA GLY A 54 -9.760 -8.606 5.963 1.00 8.75 C ATOM 806 C GLY A 54 -8.648 -9.353 5.250 1.00 8.83 C ATOM 807 O GLY A 54 -8.903 -10.342 4.562 1.00 9.34 O ATOM 0 H GLY A 54 -9.332 -6.793 6.921 1.00 8.39 H new ATOM 0 HA2 GLY A 54 -9.844 -8.981 6.983 1.00 8.75 H new ATOM 0 HA3 GLY A 54 -10.707 -8.818 5.467 1.00 8.75 H new ATOM 811 N GLN A 55 -7.413 -8.887 5.410 1.00 8.43 N ATOM 812 CA GLN A 55 -6.270 -9.537 4.779 1.00 8.55 C ATOM 813 C GLN A 55 -5.671 -10.591 5.704 1.00 7.96 C ATOM 814 O GLN A 55 -5.407 -10.324 6.876 1.00 7.58 O ATOM 815 CB GLN A 55 -5.207 -8.503 4.405 1.00 8.86 C ATOM 816 CG GLN A 55 -5.628 -7.576 3.275 1.00 9.52 C ATOM 817 CD GLN A 55 -5.674 -8.276 1.930 1.00 10.46 C ATOM 818 OE1 GLN A 55 -5.933 -9.477 1.850 1.00 10.94 O ATOM 819 NE2 GLN A 55 -5.424 -7.526 0.864 1.00 10.88 N ATOM 0 H GLN A 55 -7.179 -8.066 5.968 1.00 8.43 H new ATOM 0 HA GLN A 55 -6.618 -10.029 3.871 1.00 8.55 H new ATOM 0 HB2 GLN A 55 -4.969 -7.905 5.285 1.00 8.86 H new ATOM 0 HB3 GLN A 55 -4.293 -9.022 4.116 1.00 8.86 H new ATOM 0 HG2 GLN A 55 -6.611 -7.161 3.498 1.00 9.52 H new ATOM 0 HG3 GLN A 55 -4.933 -6.738 3.220 1.00 9.52 H new ATOM 0 HE21 GLN A 55 -5.214 -6.534 0.976 1.00 10.88 H new ATOM 0 HE22 GLN A 55 -5.442 -7.941 -0.067 1.00 10.88 H new ATOM 828 N ASP A 56 -5.460 -11.789 5.169 1.00 7.99 N ATOM 829 CA ASP A 56 -4.896 -12.886 5.949 1.00 7.51 C ATOM 830 C ASP A 56 -3.450 -12.605 6.329 1.00 7.22 C ATOM 831 O ASP A 56 -3.156 -12.212 7.459 1.00 7.41 O ATOM 832 CB ASP A 56 -4.994 -14.199 5.169 1.00 7.78 C ATOM 833 CG ASP A 56 -6.429 -14.622 4.925 1.00 8.18 C ATOM 834 OD1 ASP A 56 -6.997 -14.226 3.886 1.00 8.69 O ATOM 835 OD2 ASP A 56 -6.986 -15.349 5.774 1.00 8.18 O1- ATOM 0 H ASP A 56 -5.671 -12.025 4.199 1.00 7.99 H new ATOM 0 HA ASP A 56 -5.475 -12.977 6.868 1.00 7.51 H new ATOM 0 HB2 ASP A 56 -4.483 -14.089 4.212 1.00 7.78 H new ATOM 0 HB3 ASP A 56 -4.475 -14.984 5.719 1.00 7.78 H new ATOM 840 N SER A 57 -2.554 -12.807 5.379 1.00 6.95 N ATOM 841 CA SER A 57 -1.132 -12.579 5.602 1.00 6.82 C ATOM 842 C SER A 57 -0.415 -12.287 4.288 1.00 6.34 C ATOM 843 O SER A 57 -0.802 -12.787 3.232 1.00 6.22 O ATOM 844 CB SER A 57 -0.499 -13.796 6.282 1.00 7.25 C ATOM 845 OG SER A 57 -1.109 -14.054 7.535 1.00 7.82 O ATOM 0 H SER A 57 -2.785 -13.130 4.440 1.00 6.95 H new ATOM 0 HA SER A 57 -1.027 -11.711 6.253 1.00 6.82 H new ATOM 0 HB2 SER A 57 -0.600 -14.670 5.638 1.00 7.25 H new ATOM 0 HB3 SER A 57 0.568 -13.624 6.422 1.00 7.25 H new ATOM 0 HG SER A 57 -1.782 -13.366 7.719 1.00 7.82 H new ATOM 851 N GLY A 58 0.633 -11.475 4.363 1.00 6.22 N ATOM 852 CA GLY A 58 1.390 -11.128 3.175 1.00 5.88 C ATOM 853 C GLY A 58 2.714 -10.467 3.506 1.00 5.94 C ATOM 854 O GLY A 58 3.319 -10.759 4.537 1.00 5.81 O ATOM 0 H GLY A 58 0.972 -11.050 5.226 1.00 6.22 H new ATOM 0 HA2 GLY A 58 1.573 -12.028 2.588 1.00 5.88 H new ATOM 0 HA3 GLY A 58 0.797 -10.457 2.553 1.00 5.88 H new ATOM 858 N VAL A 59 3.166 -9.575 2.631 1.00 6.39 N ATOM 859 CA VAL A 59 4.425 -8.873 2.841 1.00 6.72 C ATOM 860 C VAL A 59 4.372 -8.028 4.110 1.00 5.91 C ATOM 861 O VAL A 59 3.294 -7.656 4.575 1.00 6.11 O ATOM 862 CB VAL A 59 4.770 -7.967 1.643 1.00 7.80 C ATOM 863 CG1 VAL A 59 6.136 -7.323 1.831 1.00 8.32 C ATOM 864 CG2 VAL A 59 4.722 -8.758 0.344 1.00 8.69 C ATOM 0 H VAL A 59 2.679 -9.322 1.771 1.00 6.39 H new ATOM 0 HA VAL A 59 5.201 -9.631 2.944 1.00 6.72 H new ATOM 0 HB VAL A 59 4.025 -7.173 1.588 1.00 7.80 H new ATOM 0 HG11 VAL A 59 6.360 -6.688 0.974 1.00 8.32 H new ATOM 0 HG12 VAL A 59 6.132 -6.720 2.739 1.00 8.32 H new ATOM 0 HG13 VAL A 59 6.896 -8.100 1.915 1.00 8.32 H new ATOM 0 HG21 VAL A 59 4.968 -8.102 -0.491 1.00 8.69 H new ATOM 0 HG22 VAL A 59 5.443 -9.575 0.388 1.00 8.69 H new ATOM 0 HG23 VAL A 59 3.721 -9.165 0.203 1.00 8.69 H new ATOM 874 N TRP A 60 5.541 -7.728 4.666 1.00 5.23 N ATOM 875 CA TRP A 60 5.625 -6.929 5.883 1.00 4.68 C ATOM 876 C TRP A 60 5.554 -5.439 5.563 1.00 3.77 C ATOM 877 O TRP A 60 6.500 -4.863 5.031 1.00 3.70 O ATOM 878 CB TRP A 60 6.924 -7.238 6.631 1.00 5.13 C ATOM 879 CG TRP A 60 7.047 -8.675 7.040 1.00 6.01 C ATOM 880 CD1 TRP A 60 6.587 -9.241 8.194 1.00 6.56 C ATOM 881 CD2 TRP A 60 7.672 -9.727 6.296 1.00 6.74 C ATOM 882 NE1 TRP A 60 6.889 -10.582 8.212 1.00 7.52 N ATOM 883 CE2 TRP A 60 7.554 -10.905 7.059 1.00 7.62 C ATOM 884 CE3 TRP A 60 8.320 -9.789 5.059 1.00 6.96 C ATOM 885 CZ2 TRP A 60 8.060 -12.127 6.626 1.00 8.57 C ATOM 886 CZ3 TRP A 60 8.822 -11.003 4.629 1.00 7.95 C ATOM 887 CH2 TRP A 60 8.689 -12.158 5.411 1.00 8.69 C ATOM 0 H TRP A 60 6.443 -8.026 4.294 1.00 5.23 H new ATOM 0 HA TRP A 60 4.776 -7.188 6.516 1.00 4.68 H new ATOM 0 HB2 TRP A 60 7.771 -6.974 5.998 1.00 5.13 H new ATOM 0 HB3 TRP A 60 6.982 -6.609 7.519 1.00 5.13 H new ATOM 0 HD1 TRP A 60 6.063 -8.713 8.977 1.00 6.56 H new ATOM 0 HE1 TRP A 60 6.656 -11.232 8.963 1.00 7.52 H new ATOM 0 HE3 TRP A 60 8.427 -8.904 4.450 1.00 6.96 H new ATOM 0 HZ2 TRP A 60 7.960 -13.019 7.227 1.00 8.57 H new ATOM 0 HZ3 TRP A 60 9.325 -11.062 3.675 1.00 7.95 H new ATOM 0 HH2 TRP A 60 9.091 -13.092 5.047 1.00 8.69 H new ATOM 898 N GLY A 61 4.424 -4.822 5.892 1.00 3.53 N ATOM 899 CA GLY A 61 4.251 -3.404 5.633 1.00 3.00 C ATOM 900 C GLY A 61 2.796 -2.979 5.672 1.00 2.29 C ATOM 901 O GLY A 61 2.479 -1.862 6.083 1.00 2.56 O ATOM 0 H GLY A 61 3.625 -5.278 6.333 1.00 3.53 H new ATOM 0 HA2 GLY A 61 4.813 -2.832 6.371 1.00 3.00 H new ATOM 0 HA3 GLY A 61 4.670 -3.163 4.656 1.00 3.00 H new ATOM 905 N GLY A 62 1.910 -3.871 5.245 1.00 2.03 N ATOM 906 CA GLY A 62 0.491 -3.566 5.242 1.00 1.67 C ATOM 907 C GLY A 62 0.072 -2.758 4.031 1.00 1.78 C ATOM 908 O GLY A 62 0.476 -1.607 3.872 1.00 2.57 O ATOM 0 H GLY A 62 2.149 -4.801 4.900 1.00 2.03 H new ATOM 0 HA2 GLY A 62 -0.077 -4.496 5.268 1.00 1.67 H new ATOM 0 HA3 GLY A 62 0.240 -3.014 6.148 1.00 1.67 H new ATOM 912 N MET A 63 -0.742 -3.364 3.175 1.00 1.47 N ATOM 913 CA MET A 63 -1.222 -2.700 1.969 1.00 1.74 C ATOM 914 C MET A 63 -2.680 -3.067 1.699 1.00 1.64 C ATOM 915 O MET A 63 -3.177 -4.077 2.197 1.00 1.80 O ATOM 916 CB MET A 63 -0.350 -3.082 0.774 1.00 2.36 C ATOM 917 CG MET A 63 -0.390 -2.070 -0.359 1.00 3.35 C ATOM 918 SD MET A 63 0.233 -0.449 0.131 1.00 4.59 S ATOM 919 CE MET A 63 -1.295 0.421 0.474 1.00 5.21 C ATOM 0 H MET A 63 -1.084 -4.317 3.294 1.00 1.47 H new ATOM 0 HA MET A 63 -1.160 -1.622 2.119 1.00 1.74 H new ATOM 0 HB2 MET A 63 0.681 -3.198 1.110 1.00 2.36 H new ATOM 0 HB3 MET A 63 -0.673 -4.052 0.395 1.00 2.36 H new ATOM 0 HG2 MET A 63 0.201 -2.444 -1.195 1.00 3.35 H new ATOM 0 HG3 MET A 63 -1.416 -1.968 -0.713 1.00 3.35 H new ATOM 0 HE1 MET A 63 -1.121 1.496 0.422 1.00 5.21 H new ATOM 0 HE2 MET A 63 -2.047 0.139 -0.263 1.00 5.21 H new ATOM 0 HE3 MET A 63 -1.647 0.158 1.471 1.00 5.21 H new ATOM 929 N SER A 64 -3.363 -2.243 0.906 1.00 2.06 N ATOM 930 CA SER A 64 -4.758 -2.473 0.584 1.00 2.41 C ATOM 931 C SER A 64 -4.912 -3.466 -0.560 1.00 2.12 C ATOM 932 O SER A 64 -4.029 -3.615 -1.410 1.00 1.74 O ATOM 933 CB SER A 64 -5.440 -1.154 0.221 1.00 3.08 C ATOM 934 OG SER A 64 -4.867 -0.586 -0.944 1.00 3.03 O ATOM 0 H SER A 64 -2.965 -1.408 0.476 1.00 2.06 H new ATOM 0 HA SER A 64 -5.236 -2.898 1.467 1.00 2.41 H new ATOM 0 HB2 SER A 64 -6.505 -1.324 0.060 1.00 3.08 H new ATOM 0 HB3 SER A 64 -5.351 -0.454 1.052 1.00 3.08 H new ATOM 0 HG SER A 64 -4.869 0.391 -0.866 1.00 3.03 H new ATOM 940 N GLU A 65 -6.055 -4.130 -0.571 1.00 2.58 N ATOM 941 CA GLU A 65 -6.369 -5.109 -1.604 1.00 2.63 C ATOM 942 C GLU A 65 -6.412 -4.436 -2.968 1.00 2.32 C ATOM 943 O GLU A 65 -5.991 -5.011 -3.973 1.00 2.22 O ATOM 944 CB GLU A 65 -7.710 -5.785 -1.309 1.00 3.25 C ATOM 945 CG GLU A 65 -8.108 -6.825 -2.343 1.00 3.84 C ATOM 946 CD GLU A 65 -9.444 -7.473 -2.035 1.00 4.32 C ATOM 947 OE1 GLU A 65 -9.455 -8.504 -1.332 1.00 4.57 O ATOM 948 OE2 GLU A 65 -10.478 -6.947 -2.496 1.00 4.81 O1- ATOM 0 H GLU A 65 -6.788 -4.009 0.128 1.00 2.58 H new ATOM 0 HA GLU A 65 -5.589 -5.870 -1.610 1.00 2.63 H new ATOM 0 HB2 GLU A 65 -7.660 -6.260 -0.329 1.00 3.25 H new ATOM 0 HB3 GLU A 65 -8.487 -5.023 -1.255 1.00 3.25 H new ATOM 0 HG2 GLU A 65 -8.154 -6.356 -3.326 1.00 3.84 H new ATOM 0 HG3 GLU A 65 -7.338 -7.595 -2.393 1.00 3.84 H new ATOM 955 N ASP A 66 -6.922 -3.207 -2.995 1.00 2.33 N ATOM 956 CA ASP A 66 -7.005 -2.448 -4.233 1.00 2.18 C ATOM 957 C ASP A 66 -5.609 -2.205 -4.781 1.00 1.80 C ATOM 958 O ASP A 66 -5.393 -2.172 -5.993 1.00 1.73 O ATOM 959 CB ASP A 66 -7.722 -1.116 -4.000 1.00 2.47 C ATOM 960 CG ASP A 66 -9.160 -1.305 -3.559 1.00 2.95 C ATOM 961 OD1 ASP A 66 -10.045 -1.384 -4.438 1.00 3.41 O ATOM 962 OD2 ASP A 66 -9.402 -1.375 -2.336 1.00 3.23 O1- ATOM 0 H ASP A 66 -7.282 -2.720 -2.175 1.00 2.33 H new ATOM 0 HA ASP A 66 -7.579 -3.023 -4.960 1.00 2.18 H new ATOM 0 HB2 ASP A 66 -7.185 -0.544 -3.243 1.00 2.47 H new ATOM 0 HB3 ASP A 66 -7.700 -0.529 -4.918 1.00 2.47 H new ATOM 967 N GLU A 67 -4.663 -2.040 -3.868 1.00 1.65 N ATOM 968 CA GLU A 67 -3.274 -1.824 -4.236 1.00 1.46 C ATOM 969 C GLU A 67 -2.727 -3.077 -4.905 1.00 1.50 C ATOM 970 O GLU A 67 -1.981 -3.001 -5.884 1.00 1.58 O ATOM 971 CB GLU A 67 -2.445 -1.480 -2.997 1.00 1.46 C ATOM 972 CG GLU A 67 -1.017 -1.059 -3.307 1.00 1.92 C ATOM 973 CD GLU A 67 -0.182 -2.184 -3.885 1.00 2.66 C ATOM 974 OE1 GLU A 67 -0.059 -3.233 -3.219 1.00 3.17 O ATOM 975 OE2 GLU A 67 0.348 -2.018 -5.004 1.00 3.32 O1- ATOM 0 H GLU A 67 -4.835 -2.052 -2.863 1.00 1.65 H new ATOM 0 HA GLU A 67 -3.213 -0.989 -4.933 1.00 1.46 H new ATOM 0 HB2 GLU A 67 -2.940 -0.676 -2.453 1.00 1.46 H new ATOM 0 HB3 GLU A 67 -2.422 -2.346 -2.335 1.00 1.46 H new ATOM 0 HG2 GLU A 67 -1.034 -0.227 -4.011 1.00 1.92 H new ATOM 0 HG3 GLU A 67 -0.545 -0.695 -2.395 1.00 1.92 H new ATOM 982 N ARG A 68 -3.111 -4.234 -4.370 1.00 1.69 N ATOM 983 CA ARG A 68 -2.670 -5.508 -4.920 1.00 1.98 C ATOM 984 C ARG A 68 -3.148 -5.651 -6.360 1.00 2.02 C ATOM 985 O ARG A 68 -2.444 -6.196 -7.209 1.00 2.19 O ATOM 986 CB ARG A 68 -3.197 -6.667 -4.073 1.00 2.33 C ATOM 987 CG ARG A 68 -2.729 -6.627 -2.627 1.00 2.67 C ATOM 988 CD ARG A 68 -3.268 -7.806 -1.834 1.00 3.03 C ATOM 989 NE ARG A 68 -2.835 -9.085 -2.390 1.00 3.92 N ATOM 990 CZ ARG A 68 -3.146 -10.267 -1.862 1.00 4.62 C ATOM 991 NH1 ARG A 68 -3.890 -10.336 -0.766 1.00 4.63 N1+ ATOM 992 NH2 ARG A 68 -2.710 -11.382 -2.433 1.00 5.64 N ATOM 0 H ARG A 68 -3.725 -4.313 -3.559 1.00 1.69 H new ATOM 0 HA ARG A 68 -1.580 -5.534 -4.905 1.00 1.98 H new ATOM 0 HB2 ARG A 68 -4.287 -6.655 -4.094 1.00 2.33 H new ATOM 0 HB3 ARG A 68 -2.880 -7.608 -4.523 1.00 2.33 H new ATOM 0 HG2 ARG A 68 -1.639 -6.634 -2.596 1.00 2.67 H new ATOM 0 HG3 ARG A 68 -3.055 -5.696 -2.164 1.00 2.67 H new ATOM 0 HD2 ARG A 68 -2.934 -7.729 -0.799 1.00 3.03 H new ATOM 0 HD3 ARG A 68 -4.357 -7.767 -1.822 1.00 3.03 H new ATOM 0 HE ARG A 68 -2.260 -9.072 -3.233 1.00 3.92 H new ATOM 0 HH11 ARG A 68 -4.227 -9.481 -0.324 1.00 4.63 H new ATOM 0 HH12 ARG A 68 -4.125 -11.244 -0.366 1.00 4.63 H new ATOM 0 HH21 ARG A 68 -2.137 -11.333 -3.276 1.00 5.64 H new ATOM 0 HH22 ARG A 68 -2.948 -12.288 -2.030 1.00 5.64 H new ATOM 1006 N ARG A 69 -4.353 -5.154 -6.625 1.00 1.95 N ATOM 1007 CA ARG A 69 -4.924 -5.211 -7.965 1.00 2.02 C ATOM 1008 C ARG A 69 -4.131 -4.320 -8.916 1.00 1.88 C ATOM 1009 O ARG A 69 -3.909 -4.668 -10.075 1.00 2.03 O ATOM 1010 CB ARG A 69 -6.389 -4.766 -7.935 1.00 2.06 C ATOM 1011 CG ARG A 69 -7.077 -4.820 -9.290 1.00 2.39 C ATOM 1012 CD ARG A 69 -7.602 -6.213 -9.599 1.00 2.79 C ATOM 1013 NE ARG A 69 -6.525 -7.183 -9.787 1.00 3.21 N ATOM 1014 CZ ARG A 69 -6.689 -8.501 -9.689 1.00 3.74 C ATOM 1015 NH1 ARG A 69 -7.882 -9.010 -9.402 1.00 3.98 N1+ ATOM 1016 NH2 ARG A 69 -5.659 -9.313 -9.880 1.00 4.43 N ATOM 0 H ARG A 69 -4.951 -4.708 -5.930 1.00 1.95 H new ATOM 0 HA ARG A 69 -4.873 -6.240 -8.320 1.00 2.02 H new ATOM 0 HB2 ARG A 69 -6.936 -5.398 -7.235 1.00 2.06 H new ATOM 0 HB3 ARG A 69 -6.441 -3.747 -7.552 1.00 2.06 H new ATOM 0 HG2 ARG A 69 -7.902 -4.108 -9.308 1.00 2.39 H new ATOM 0 HG3 ARG A 69 -6.376 -4.515 -10.067 1.00 2.39 H new ATOM 0 HD2 ARG A 69 -8.248 -6.544 -8.786 1.00 2.79 H new ATOM 0 HD3 ARG A 69 -8.216 -6.176 -10.499 1.00 2.79 H new ATOM 0 HE ARG A 69 -5.593 -6.830 -10.006 1.00 3.21 H new ATOM 0 HH11 ARG A 69 -8.679 -8.390 -9.255 1.00 3.98 H new ATOM 0 HH12 ARG A 69 -8.001 -10.020 -9.328 1.00 3.98 H new ATOM 0 HH21 ARG A 69 -4.741 -8.928 -10.102 1.00 4.43 H new ATOM 0 HH22 ARG A 69 -5.785 -10.322 -9.805 1.00 4.43 H new ATOM 1030 N ALA A 70 -3.703 -3.168 -8.406 1.00 1.68 N ATOM 1031 CA ALA A 70 -2.927 -2.215 -9.191 1.00 1.64 C ATOM 1032 C ALA A 70 -1.623 -2.831 -9.678 1.00 1.79 C ATOM 1033 O ALA A 70 -1.227 -2.659 -10.832 1.00 1.95 O ATOM 1034 CB ALA A 70 -2.641 -0.983 -8.355 1.00 1.49 C ATOM 0 H ALA A 70 -3.882 -2.872 -7.447 1.00 1.68 H new ATOM 0 HA ALA A 70 -3.511 -1.935 -10.068 1.00 1.64 H new ATOM 0 HB1 ALA A 70 -2.061 -0.271 -8.942 1.00 1.49 H new ATOM 0 HB2 ALA A 70 -3.581 -0.522 -8.052 1.00 1.49 H new ATOM 0 HB3 ALA A 70 -2.075 -1.268 -7.468 1.00 1.49 H new ATOM 1040 N LEU A 71 -0.970 -3.562 -8.789 1.00 1.82 N ATOM 1041 CA LEU A 71 0.299 -4.208 -9.108 1.00 2.05 C ATOM 1042 C LEU A 71 0.091 -5.382 -10.059 1.00 2.34 C ATOM 1043 O LEU A 71 0.859 -5.572 -11.004 1.00 2.55 O ATOM 1044 CB LEU A 71 0.996 -4.683 -7.832 1.00 2.08 C ATOM 1045 CG LEU A 71 2.391 -5.280 -8.039 1.00 2.34 C ATOM 1046 CD1 LEU A 71 3.245 -5.080 -6.798 1.00 3.12 C ATOM 1047 CD2 LEU A 71 2.295 -6.760 -8.385 1.00 2.12 C ATOM 0 H LEU A 71 -1.297 -3.725 -7.837 1.00 1.82 H new ATOM 0 HA LEU A 71 0.934 -3.473 -9.603 1.00 2.05 H new ATOM 0 HB2 LEU A 71 1.076 -3.841 -7.145 1.00 2.08 H new ATOM 0 HB3 LEU A 71 0.366 -5.430 -7.349 1.00 2.08 H new ATOM 0 HG LEU A 71 2.865 -4.762 -8.873 1.00 2.34 H new ATOM 0 HD11 LEU A 71 4.233 -5.510 -6.963 1.00 3.12 H new ATOM 0 HD12 LEU A 71 3.343 -4.014 -6.592 1.00 3.12 H new ATOM 0 HD13 LEU A 71 2.772 -5.572 -5.948 1.00 3.12 H new ATOM 0 HD21 LEU A 71 3.296 -7.166 -8.528 1.00 2.12 H new ATOM 0 HD22 LEU A 71 1.801 -7.292 -7.572 1.00 2.12 H new ATOM 0 HD23 LEU A 71 1.719 -6.883 -9.302 1.00 2.12 H new ATOM 1059 N LYS A 72 -0.953 -6.166 -9.811 1.00 2.40 N ATOM 1060 CA LYS A 72 -1.254 -7.316 -10.655 1.00 2.71 C ATOM 1061 C LYS A 72 -1.571 -6.860 -12.069 1.00 2.70 C ATOM 1062 O LYS A 72 -1.271 -7.552 -13.042 1.00 2.97 O ATOM 1063 CB LYS A 72 -2.426 -8.113 -10.081 1.00 2.82 C ATOM 1064 CG LYS A 72 -2.105 -8.811 -8.767 1.00 2.97 C ATOM 1065 CD LYS A 72 -1.101 -9.938 -8.959 1.00 3.44 C ATOM 1066 CE LYS A 72 -1.788 -11.254 -9.293 1.00 4.03 C ATOM 1067 NZ LYS A 72 -2.634 -11.152 -10.514 1.00 5.17 N1+ ATOM 0 H LYS A 72 -1.602 -6.027 -9.036 1.00 2.40 H new ATOM 0 HA LYS A 72 -0.378 -7.963 -10.682 1.00 2.71 H new ATOM 0 HB2 LYS A 72 -3.271 -7.441 -9.929 1.00 2.82 H new ATOM 0 HB3 LYS A 72 -2.739 -8.859 -10.812 1.00 2.82 H new ATOM 0 HG2 LYS A 72 -1.707 -8.086 -8.058 1.00 2.97 H new ATOM 0 HG3 LYS A 72 -3.022 -9.210 -8.334 1.00 2.97 H new ATOM 0 HD2 LYS A 72 -0.409 -9.676 -9.759 1.00 3.44 H new ATOM 0 HD3 LYS A 72 -0.509 -10.057 -8.051 1.00 3.44 H new ATOM 0 HE2 LYS A 72 -1.035 -12.029 -9.438 1.00 4.03 H new ATOM 0 HE3 LYS A 72 -2.405 -11.564 -8.450 1.00 4.03 H new ATOM 0 HZ1 LYS A 72 -2.945 -12.102 -10.801 1.00 5.17 H new ATOM 0 HZ2 LYS A 72 -3.466 -10.561 -10.312 1.00 5.17 H new ATOM 0 HZ3 LYS A 72 -2.083 -10.721 -11.283 1.00 5.17 H new ATOM 1081 N ARG A 73 -2.179 -5.690 -12.171 1.00 2.43 N ATOM 1082 CA ARG A 73 -2.525 -5.118 -13.463 1.00 2.46 C ATOM 1083 C ARG A 73 -1.265 -4.652 -14.184 1.00 2.55 C ATOM 1084 O ARG A 73 -1.175 -4.725 -15.410 1.00 2.75 O ATOM 1085 CB ARG A 73 -3.499 -3.950 -13.290 1.00 2.26 C ATOM 1086 CG ARG A 73 -4.912 -4.382 -12.933 1.00 2.46 C ATOM 1087 CD ARG A 73 -5.546 -5.193 -14.052 1.00 2.75 C ATOM 1088 NE ARG A 73 -5.607 -4.444 -15.305 1.00 2.78 N ATOM 1089 CZ ARG A 73 -6.118 -4.930 -16.434 1.00 3.40 C ATOM 1090 NH1 ARG A 73 -6.613 -6.160 -16.472 1.00 3.94 N1+ ATOM 1091 NH2 ARG A 73 -6.134 -4.181 -17.529 1.00 3.93 N ATOM 0 H ARG A 73 -2.444 -5.115 -11.371 1.00 2.43 H new ATOM 0 HA ARG A 73 -3.012 -5.886 -14.064 1.00 2.46 H new ATOM 0 HB2 ARG A 73 -3.123 -3.287 -12.511 1.00 2.26 H new ATOM 0 HB3 ARG A 73 -3.527 -3.372 -14.214 1.00 2.26 H new ATOM 0 HG2 ARG A 73 -4.892 -4.975 -12.019 1.00 2.46 H new ATOM 0 HG3 ARG A 73 -5.522 -3.502 -12.729 1.00 2.46 H new ATOM 0 HD2 ARG A 73 -4.975 -6.109 -14.205 1.00 2.75 H new ATOM 0 HD3 ARG A 73 -6.553 -5.491 -13.758 1.00 2.75 H new ATOM 0 HE ARG A 73 -5.237 -3.494 -15.315 1.00 2.78 H new ATOM 0 HH11 ARG A 73 -6.604 -6.740 -15.633 1.00 3.94 H new ATOM 0 HH12 ARG A 73 -7.003 -6.526 -17.340 1.00 3.94 H new ATOM 0 HH21 ARG A 73 -5.755 -3.234 -17.505 1.00 3.93 H new ATOM 0 HH22 ARG A 73 -6.525 -4.552 -18.395 1.00 3.93 H new ATOM 1105 N ARG A 74 -0.293 -4.174 -13.410 1.00 2.47 N ATOM 1106 CA ARG A 74 0.969 -3.707 -13.971 1.00 2.62 C ATOM 1107 C ARG A 74 1.718 -4.856 -14.637 1.00 2.91 C ATOM 1108 O ARG A 74 2.267 -4.704 -15.728 1.00 3.11 O ATOM 1109 CB ARG A 74 1.844 -3.087 -12.879 1.00 2.56 C ATOM 1110 CG ARG A 74 3.175 -2.561 -13.389 1.00 2.63 C ATOM 1111 CD ARG A 74 2.980 -1.482 -14.442 1.00 3.24 C ATOM 1112 NE ARG A 74 4.253 -0.967 -14.942 1.00 3.74 N ATOM 1113 CZ ARG A 74 4.918 -1.492 -15.970 1.00 4.48 C ATOM 1114 NH1 ARG A 74 4.446 -2.561 -16.601 1.00 4.89 N1+ ATOM 1115 NH2 ARG A 74 6.062 -0.950 -16.364 1.00 5.14 N ATOM 0 H ARG A 74 -0.357 -4.101 -12.395 1.00 2.47 H new ATOM 0 HA ARG A 74 0.745 -2.949 -14.721 1.00 2.62 H new ATOM 0 HB2 ARG A 74 1.297 -2.270 -12.407 1.00 2.56 H new ATOM 0 HB3 ARG A 74 2.030 -3.834 -12.107 1.00 2.56 H new ATOM 0 HG2 ARG A 74 3.752 -2.158 -12.556 1.00 2.63 H new ATOM 0 HG3 ARG A 74 3.755 -3.382 -13.811 1.00 2.63 H new ATOM 0 HD2 ARG A 74 2.402 -1.887 -15.273 1.00 3.24 H new ATOM 0 HD3 ARG A 74 2.399 -0.663 -14.018 1.00 3.24 H new ATOM 0 HE ARG A 74 4.657 -0.155 -14.475 1.00 3.74 H new ATOM 0 HH11 ARG A 74 3.569 -2.985 -16.299 1.00 4.89 H new ATOM 0 HH12 ARG A 74 4.961 -2.958 -17.387 1.00 4.89 H new ATOM 0 HH21 ARG A 74 6.432 -0.132 -15.880 1.00 5.14 H new ATOM 0 HH22 ARG A 74 6.572 -1.351 -17.151 1.00 5.14 H new ATOM 1129 N ASN A 75 1.732 -6.007 -13.971 1.00 2.97 N ATOM 1130 CA ASN A 75 2.412 -7.184 -14.497 1.00 3.31 C ATOM 1131 C ASN A 75 1.645 -7.775 -15.675 1.00 3.49 C ATOM 1132 O ASN A 75 2.240 -8.244 -16.646 1.00 3.76 O ATOM 1133 CB ASN A 75 2.576 -8.238 -13.400 1.00 3.37 C ATOM 1134 CG ASN A 75 3.480 -7.768 -12.278 1.00 3.32 C ATOM 1135 OD1 ASN A 75 3.021 -7.172 -11.303 1.00 3.40 O ATOM 1136 ND2 ASN A 75 4.775 -8.035 -12.410 1.00 3.55 N ATOM 0 H ASN A 75 1.281 -6.149 -13.067 1.00 2.97 H new ATOM 0 HA ASN A 75 3.398 -6.877 -14.846 1.00 3.31 H new ATOM 0 HB2 ASN A 75 1.597 -8.490 -12.993 1.00 3.37 H new ATOM 0 HB3 ASN A 75 2.985 -9.150 -13.835 1.00 3.37 H new ATOM 0 HD21 ASN A 75 5.432 -7.744 -11.686 1.00 3.55 H new ATOM 0 HD22 ASN A 75 5.112 -8.531 -13.235 1.00 3.55 H new ATOM 1143 N ALA A 76 0.319 -7.748 -15.584 1.00 3.38 N ATOM 1144 CA ALA A 76 -0.531 -8.281 -16.643 1.00 3.59 C ATOM 1145 C ALA A 76 -0.925 -7.189 -17.630 1.00 4.38 C ATOM 1146 O ALA A 76 -0.199 -6.908 -18.584 1.00 4.92 O ATOM 1147 CB ALA A 76 -1.771 -8.929 -16.046 1.00 3.28 C ATOM 0 H ALA A 76 -0.190 -7.363 -14.788 1.00 3.38 H new ATOM 0 HA ALA A 76 0.035 -9.038 -17.186 1.00 3.59 H new ATOM 0 HB1 ALA A 76 -2.397 -9.323 -16.847 1.00 3.28 H new ATOM 0 HB2 ALA A 76 -1.474 -9.743 -15.384 1.00 3.28 H new ATOM 0 HB3 ALA A 76 -2.332 -8.187 -15.479 1.00 3.28 H new TER 1153 ALA A 76 HETATM 1154 FE1 SF4 A 101 4.888 1.854 6.486 1.00 10.77 FE HETATM 1155 FE2 SF4 A 101 2.843 0.463 7.601 1.00 10.52 FE HETATM 1156 FE3 SF4 A 101 2.410 2.996 6.730 1.00 10.25 FE HETATM 1157 FE4 SF4 A 101 2.902 0.947 4.859 1.00 11.02 FE HETATM 1158 S1 SF4 A 101 1.140 1.170 6.226 1.00 10.48 S HETATM 1159 S2 SF4 A 101 3.698 3.057 4.902 1.00 10.90 S HETATM 1160 S3 SF4 A 101 4.304 -0.302 6.060 1.00 9.67 S HETATM 1161 S4 SF4 A 101 3.802 2.378 8.395 1.00 9.54 S