USER MOD reduce.3.24.130724 H: found=0, std=0, add=565, rem=0, adj=13 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 34 LYS NZ :NH3+ 147:sc= 1.11 (180deg=-0.641) USER MOD Set 1.2: A 63 MET CE :methyl -131:sc= -0.724 (180deg=-2.1!) USER MOD Single : A 1 MET CE :methyl 154:sc= -0.247 (180deg=-1.16) USER MOD Single : A 1 MET N :NH3+ -121:sc= 1.07 (180deg=-0.0956) USER MOD Single : A 5 HIS : no HD1:sc= -6.65! C(o=-6.6!,f=-7.7!) USER MOD Single : A 6 LYS NZ :NH3+ -167:sc= -0.0385 (180deg=-0.249) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 SER OG : rot 180:sc= -0.428 USER MOD Single : A 29 GLN : amide:sc= -0.142 X(o=-0.14,f=-0.37) USER MOD Single : A 38 ASN : amide:sc= -5.52! C(o=-5.5!,f=-6.4!) USER MOD Single : A 43 THR OG1 : rot -18:sc= 0.971 USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 SER OG : rot 61:sc= -0.588 USER MOD Single : A 52 ASN : amide:sc= -2.3 X(o=-2.3,f=-2.1) USER MOD Single : A 53 THR OG1 : rot -129:sc= 0.554 USER MOD Single : A 55 GLN : amide:sc= -0.948 X(o=-0.95,f=-0.53) USER MOD Single : A 57 SER OG : rot -160:sc= -0.107 USER MOD Single : A 64 SER OG : rot -145:sc= 1.21 USER MOD Single : A 72 LYS NZ :NH3+ -163:sc= 0 (180deg=-0.378) USER MOD Single : A 75 ASN : amide:sc= -0.274 K(o=-0.27,f=-3!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 9.566 7.141 16.599 1.00 10.15 N ATOM 2 CA MET A 1 9.575 5.947 15.714 1.00 9.29 C ATOM 3 C MET A 1 8.250 5.812 14.971 1.00 8.34 C ATOM 4 O MET A 1 8.222 5.481 13.787 1.00 7.76 O ATOM 5 CB MET A 1 9.837 4.677 16.530 1.00 9.20 C ATOM 6 CG MET A 1 11.140 4.707 17.315 1.00 10.16 C ATOM 7 SD MET A 1 11.009 5.639 18.854 1.00 10.60 S ATOM 8 CE MET A 1 9.779 4.678 19.732 1.00 10.46 C ATOM 0 H1 MET A 1 10.339 7.781 16.326 1.00 10.15 H new ATOM 0 H2 MET A 1 8.656 7.636 16.504 1.00 10.15 H new ATOM 0 H3 MET A 1 9.696 6.842 17.587 1.00 10.15 H new ATOM 0 HA MET A 1 10.375 6.077 14.985 1.00 9.29 H new ATOM 0 HB2 MET A 1 9.010 4.525 17.223 1.00 9.20 H new ATOM 0 HB3 MET A 1 9.850 3.820 15.856 1.00 9.20 H new ATOM 0 HG2 MET A 1 11.447 3.685 17.539 1.00 10.16 H new ATOM 0 HG3 MET A 1 11.922 5.146 16.695 1.00 10.16 H new ATOM 0 HE1 MET A 1 9.910 4.813 20.806 1.00 10.46 H new ATOM 0 HE2 MET A 1 8.782 5.012 19.444 1.00 10.46 H new ATOM 0 HE3 MET A 1 9.895 3.623 19.482 1.00 10.46 H new ATOM 18 N ASP A 2 7.153 6.071 15.677 1.00 8.30 N ATOM 19 CA ASP A 2 5.825 5.978 15.084 1.00 7.59 C ATOM 20 C ASP A 2 5.653 7.004 13.969 1.00 7.57 C ATOM 21 O ASP A 2 5.029 6.724 12.945 1.00 6.80 O ATOM 22 CB ASP A 2 4.751 6.188 16.154 1.00 7.98 C ATOM 23 CG ASP A 2 4.860 7.544 16.825 1.00 8.24 C ATOM 24 OD1 ASP A 2 4.232 8.503 16.330 1.00 8.51 O ATOM 25 OD2 ASP A 2 5.572 7.645 17.846 1.00 8.43 O1- ATOM 0 H ASP A 2 7.159 6.346 16.659 1.00 8.30 H new ATOM 0 HA ASP A 2 5.715 4.981 14.657 1.00 7.59 H new ATOM 0 HB2 ASP A 2 3.765 6.089 15.700 1.00 7.98 H new ATOM 0 HB3 ASP A 2 4.835 5.405 16.908 1.00 7.98 H new ATOM 30 N TRP A 3 6.213 8.191 14.172 1.00 8.50 N ATOM 31 CA TRP A 3 6.122 9.259 13.181 1.00 8.71 C ATOM 32 C TRP A 3 6.779 8.841 11.870 1.00 8.22 C ATOM 33 O TRP A 3 6.261 9.118 10.788 1.00 7.87 O ATOM 34 CB TRP A 3 6.785 10.532 13.712 1.00 9.94 C ATOM 35 CG TRP A 3 6.382 10.863 15.114 1.00 10.24 C ATOM 36 CD1 TRP A 3 6.958 10.398 16.260 1.00 10.46 C ATOM 37 CD2 TRP A 3 5.316 11.729 15.523 1.00 10.62 C ATOM 38 NE1 TRP A 3 6.314 10.913 17.356 1.00 10.93 N ATOM 39 CE2 TRP A 3 5.304 11.736 16.930 1.00 11.03 C ATOM 40 CE3 TRP A 3 4.373 12.498 14.836 1.00 10.86 C ATOM 41 CZ2 TRP A 3 4.384 12.482 17.663 1.00 11.64 C ATOM 42 CZ3 TRP A 3 3.460 13.238 15.564 1.00 11.49 C ATOM 43 CH2 TRP A 3 3.471 13.226 16.965 1.00 11.85 C ATOM 0 H TRP A 3 6.735 8.439 15.013 1.00 8.50 H new ATOM 0 HA TRP A 3 5.067 9.457 12.992 1.00 8.71 H new ATOM 0 HB2 TRP A 3 7.868 10.415 13.670 1.00 9.94 H new ATOM 0 HB3 TRP A 3 6.529 11.367 13.060 1.00 9.94 H new ATOM 0 HD1 TRP A 3 7.799 9.722 16.299 1.00 10.46 H new ATOM 0 HE1 TRP A 3 6.548 10.716 18.329 1.00 10.93 H new ATOM 0 HE3 TRP A 3 4.358 12.514 13.756 1.00 10.86 H new ATOM 0 HZ2 TRP A 3 4.391 12.474 18.743 1.00 11.64 H new ATOM 0 HZ3 TRP A 3 2.726 13.835 15.044 1.00 11.49 H new ATOM 0 HH2 TRP A 3 2.745 13.815 17.505 1.00 11.85 H new ATOM 54 N ARG A 4 7.923 8.173 11.974 1.00 8.33 N ATOM 55 CA ARG A 4 8.652 7.716 10.797 1.00 8.12 C ATOM 56 C ARG A 4 7.887 6.607 10.081 1.00 6.96 C ATOM 57 O ARG A 4 7.872 6.541 8.847 1.00 6.66 O ATOM 58 CB ARG A 4 10.043 7.218 11.194 1.00 8.77 C ATOM 59 CG ARG A 4 10.878 6.740 10.017 1.00 9.20 C ATOM 60 CD ARG A 4 12.252 6.268 10.464 1.00 9.68 C ATOM 61 NE ARG A 4 13.010 7.332 11.118 1.00 10.56 N ATOM 62 CZ ARG A 4 12.979 7.572 12.429 1.00 11.36 C ATOM 63 NH1 ARG A 4 12.215 6.840 13.231 1.00 11.43 N1+ ATOM 64 NH2 ARG A 4 13.713 8.553 12.938 1.00 12.22 N ATOM 0 H ARG A 4 8.365 7.936 12.862 1.00 8.33 H new ATOM 0 HA ARG A 4 8.757 8.560 10.115 1.00 8.12 H new ATOM 0 HB2 ARG A 4 10.575 8.021 11.704 1.00 8.77 H new ATOM 0 HB3 ARG A 4 9.937 6.402 11.909 1.00 8.77 H new ATOM 0 HG2 ARG A 4 10.360 5.927 9.509 1.00 9.20 H new ATOM 0 HG3 ARG A 4 10.987 7.549 9.295 1.00 9.20 H new ATOM 0 HD2 ARG A 4 12.141 5.428 11.149 1.00 9.68 H new ATOM 0 HD3 ARG A 4 12.809 5.904 9.601 1.00 9.68 H new ATOM 0 HE ARG A 4 13.599 7.928 10.536 1.00 10.56 H new ATOM 0 HH11 ARG A 4 11.645 6.087 12.845 1.00 11.43 H new ATOM 0 HH12 ARG A 4 12.198 7.031 14.233 1.00 11.43 H new ATOM 0 HH21 ARG A 4 14.299 9.121 12.327 1.00 12.22 H new ATOM 0 HH22 ARG A 4 13.691 8.739 13.941 1.00 12.22 H new ATOM 78 N HIS A 5 7.240 5.744 10.857 1.00 6.40 N ATOM 79 CA HIS A 5 6.480 4.639 10.291 1.00 5.38 C ATOM 80 C HIS A 5 5.319 5.175 9.452 1.00 4.78 C ATOM 81 O HIS A 5 5.009 4.668 8.357 1.00 4.11 O ATOM 82 CB HIS A 5 5.946 3.752 11.418 1.00 5.14 C ATOM 83 CG HIS A 5 7.023 3.206 12.306 1.00 5.76 C ATOM 84 ND1 HIS A 5 6.789 2.776 13.595 1.00 6.25 N ATOM 85 CD2 HIS A 5 8.348 3.030 12.088 1.00 6.22 C ATOM 86 CE1 HIS A 5 7.923 2.360 14.131 1.00 6.80 C ATOM 87 NE2 HIS A 5 8.883 2.504 13.238 1.00 6.78 N ATOM 0 H HIS A 5 7.227 5.789 11.876 1.00 6.40 H new ATOM 0 HA HIS A 5 7.133 4.048 9.648 1.00 5.38 H new ATOM 0 HB2 HIS A 5 5.244 4.327 12.022 1.00 5.14 H new ATOM 0 HB3 HIS A 5 5.388 2.922 10.984 1.00 5.14 H new ATOM 0 HD2 HIS A 5 8.884 3.260 11.179 1.00 6.22 H new ATOM 0 HE1 HIS A 5 8.043 1.969 15.130 1.00 6.80 H new ATOM 0 HE2 HIS A 5 9.864 2.264 13.379 1.00 6.78 H new ATOM 96 N LYS A 6 4.741 6.271 9.913 1.00 5.27 N ATOM 97 CA LYS A 6 3.637 6.869 9.196 1.00 5.05 C ATOM 98 C LYS A 6 4.189 7.926 8.256 1.00 5.54 C ATOM 99 O LYS A 6 3.463 8.519 7.452 1.00 5.47 O ATOM 100 CB LYS A 6 2.637 7.497 10.170 1.00 5.70 C ATOM 101 CG LYS A 6 2.051 6.509 11.164 1.00 5.45 C ATOM 102 CD LYS A 6 1.265 5.412 10.464 1.00 6.10 C ATOM 103 CE LYS A 6 0.086 5.979 9.689 1.00 6.27 C ATOM 104 NZ LYS A 6 -0.858 6.717 10.573 1.00 6.56 N1+ ATOM 0 H LYS A 6 5.015 6.756 10.768 1.00 5.27 H new ATOM 0 HA LYS A 6 3.112 6.101 8.627 1.00 5.05 H new ATOM 0 HB2 LYS A 6 3.131 8.300 10.717 1.00 5.70 H new ATOM 0 HB3 LYS A 6 1.826 7.951 9.601 1.00 5.70 H new ATOM 0 HG2 LYS A 6 2.854 6.064 11.752 1.00 5.45 H new ATOM 0 HG3 LYS A 6 1.400 7.036 11.861 1.00 5.45 H new ATOM 0 HD2 LYS A 6 1.922 4.870 9.784 1.00 6.10 H new ATOM 0 HD3 LYS A 6 0.906 4.694 11.201 1.00 6.10 H new ATOM 0 HE2 LYS A 6 0.452 6.648 8.910 1.00 6.27 H new ATOM 0 HE3 LYS A 6 -0.444 5.168 9.190 1.00 6.27 H new ATOM 0 HZ1 LYS A 6 -1.745 6.896 10.061 1.00 6.56 H new ATOM 0 HZ2 LYS A 6 -1.056 6.148 11.421 1.00 6.56 H new ATOM 0 HZ3 LYS A 6 -0.433 7.623 10.856 1.00 6.56 H new ATOM 118 N ALA A 7 5.498 8.134 8.354 1.00 6.18 N ATOM 119 CA ALA A 7 6.185 9.070 7.489 1.00 6.81 C ATOM 120 C ALA A 7 6.214 8.484 6.102 1.00 6.18 C ATOM 121 O ALA A 7 5.911 9.152 5.111 1.00 6.24 O ATOM 122 CB ALA A 7 7.591 9.355 7.993 1.00 7.83 C ATOM 0 H ALA A 7 6.101 7.662 9.028 1.00 6.18 H new ATOM 0 HA ALA A 7 5.657 10.024 7.480 1.00 6.81 H new ATOM 0 HB1 ALA A 7 8.082 10.061 7.323 1.00 7.83 H new ATOM 0 HB2 ALA A 7 7.539 9.782 8.995 1.00 7.83 H new ATOM 0 HB3 ALA A 7 8.162 8.427 8.023 1.00 7.83 H new ATOM 128 N VAL A 8 6.566 7.202 6.043 1.00 5.69 N ATOM 129 CA VAL A 8 6.592 6.512 4.780 1.00 5.34 C ATOM 130 C VAL A 8 5.154 6.212 4.378 1.00 4.24 C ATOM 131 O VAL A 8 4.852 6.043 3.195 1.00 4.15 O ATOM 132 CB VAL A 8 7.447 5.229 4.811 1.00 5.55 C ATOM 133 CG1 VAL A 8 7.848 4.829 3.396 1.00 5.75 C ATOM 134 CG2 VAL A 8 8.687 5.430 5.677 1.00 6.55 C ATOM 0 H VAL A 8 6.832 6.636 6.849 1.00 5.69 H new ATOM 0 HA VAL A 8 7.069 7.154 4.040 1.00 5.34 H new ATOM 0 HB VAL A 8 6.851 4.427 5.247 1.00 5.55 H new ATOM 0 HG11 VAL A 8 8.451 3.922 3.431 1.00 5.75 H new ATOM 0 HG12 VAL A 8 6.953 4.646 2.802 1.00 5.75 H new ATOM 0 HG13 VAL A 8 8.427 5.632 2.941 1.00 5.75 H new ATOM 0 HG21 VAL A 8 9.277 4.514 5.686 1.00 6.55 H new ATOM 0 HG22 VAL A 8 9.287 6.244 5.270 1.00 6.55 H new ATOM 0 HG23 VAL A 8 8.384 5.676 6.695 1.00 6.55 H new ATOM 144 N CYS A 9 4.252 6.154 5.380 1.00 3.54 N ATOM 145 CA CYS A 9 2.827 5.963 5.093 1.00 2.62 C ATOM 146 C CYS A 9 2.398 6.991 4.059 1.00 2.96 C ATOM 147 O CYS A 9 1.851 6.661 3.009 1.00 2.62 O ATOM 148 CB CYS A 9 1.979 6.180 6.350 1.00 2.45 C ATOM 149 SG CYS A 9 1.201 4.681 7.010 1.00 1.43 S ATOM 0 H CYS A 9 4.483 6.235 6.370 1.00 3.54 H new ATOM 0 HA CYS A 9 2.681 4.945 4.732 1.00 2.62 H new ATOM 0 HB2 CYS A 9 2.609 6.617 7.125 1.00 2.45 H new ATOM 0 HB3 CYS A 9 1.200 6.908 6.124 1.00 2.45 H new ATOM 154 N ARG A 10 2.654 8.251 4.393 1.00 3.85 N ATOM 155 CA ARG A 10 2.323 9.377 3.523 1.00 4.48 C ATOM 156 C ARG A 10 3.215 9.403 2.284 1.00 4.75 C ATOM 157 O ARG A 10 2.859 9.991 1.263 1.00 4.85 O ATOM 158 CB ARG A 10 2.449 10.698 4.287 1.00 5.52 C ATOM 159 CG ARG A 10 3.822 10.919 4.900 1.00 6.10 C ATOM 160 CD ARG A 10 3.918 12.279 5.572 1.00 6.70 C ATOM 161 NE ARG A 10 2.938 12.430 6.646 1.00 6.91 N ATOM 162 CZ ARG A 10 2.814 13.528 7.388 1.00 7.57 C ATOM 163 NH1 ARG A 10 3.606 14.573 7.177 1.00 8.09 N1+ ATOM 164 NH2 ARG A 10 1.897 13.582 8.343 1.00 7.93 N ATOM 0 H ARG A 10 3.096 8.522 5.272 1.00 3.85 H new ATOM 0 HA ARG A 10 1.291 9.251 3.196 1.00 4.48 H new ATOM 0 HB2 ARG A 10 2.226 11.522 3.610 1.00 5.52 H new ATOM 0 HB3 ARG A 10 1.699 10.724 5.078 1.00 5.52 H new ATOM 0 HG2 ARG A 10 4.026 10.136 5.630 1.00 6.10 H new ATOM 0 HG3 ARG A 10 4.585 10.840 4.125 1.00 6.10 H new ATOM 0 HD2 ARG A 10 4.922 12.414 5.975 1.00 6.70 H new ATOM 0 HD3 ARG A 10 3.765 13.062 4.829 1.00 6.70 H new ATOM 0 HE ARG A 10 2.312 11.648 6.838 1.00 6.91 H new ATOM 0 HH11 ARG A 10 4.314 14.537 6.443 1.00 8.09 H new ATOM 0 HH12 ARG A 10 3.507 15.412 7.749 1.00 8.09 H new ATOM 0 HH21 ARG A 10 1.286 12.782 8.509 1.00 7.93 H new ATOM 0 HH22 ARG A 10 1.802 14.423 8.912 1.00 7.93 H new ATOM 178 N ASP A 11 4.375 8.762 2.383 1.00 5.06 N ATOM 179 CA ASP A 11 5.327 8.712 1.275 1.00 5.61 C ATOM 180 C ASP A 11 4.974 7.607 0.278 1.00 5.08 C ATOM 181 O ASP A 11 5.764 7.292 -0.612 1.00 5.61 O ATOM 182 CB ASP A 11 6.751 8.498 1.790 1.00 6.59 C ATOM 183 CG ASP A 11 7.195 9.589 2.744 1.00 7.41 C ATOM 184 OD1 ASP A 11 6.820 10.759 2.524 1.00 7.77 O ATOM 185 OD2 ASP A 11 7.924 9.274 3.708 1.00 7.89 O1- ATOM 0 H ASP A 11 4.681 8.268 3.221 1.00 5.06 H new ATOM 0 HA ASP A 11 5.270 9.672 0.762 1.00 5.61 H new ATOM 0 HB2 ASP A 11 6.810 7.533 2.294 1.00 6.59 H new ATOM 0 HB3 ASP A 11 7.437 8.458 0.944 1.00 6.59 H new ATOM 190 N GLU A 12 3.786 7.022 0.424 1.00 4.19 N ATOM 191 CA GLU A 12 3.349 5.959 -0.450 1.00 3.98 C ATOM 192 C GLU A 12 2.789 6.556 -1.745 1.00 3.29 C ATOM 193 O GLU A 12 3.176 7.655 -2.141 1.00 3.16 O ATOM 194 CB GLU A 12 2.306 5.111 0.297 1.00 3.93 C ATOM 195 CG GLU A 12 2.839 3.771 0.774 1.00 4.52 C ATOM 196 CD GLU A 12 1.787 2.951 1.497 1.00 5.23 C ATOM 197 OE1 GLU A 12 1.078 2.173 0.827 1.00 5.69 O ATOM 198 OE2 GLU A 12 1.675 3.087 2.733 1.00 5.68 O1- ATOM 0 H GLU A 12 3.113 7.275 1.147 1.00 4.19 H new ATOM 0 HA GLU A 12 4.182 5.313 -0.726 1.00 3.98 H new ATOM 0 HB2 GLU A 12 1.941 5.674 1.156 1.00 3.93 H new ATOM 0 HB3 GLU A 12 1.452 4.940 -0.359 1.00 3.93 H new ATOM 0 HG2 GLU A 12 3.211 3.206 -0.081 1.00 4.52 H new ATOM 0 HG3 GLU A 12 3.686 3.937 1.439 1.00 4.52 H new ATOM 205 N ASP A 13 1.890 5.841 -2.398 1.00 3.08 N ATOM 206 CA ASP A 13 1.318 6.298 -3.657 1.00 2.63 C ATOM 207 C ASP A 13 -0.153 6.645 -3.483 1.00 1.80 C ATOM 208 O ASP A 13 -0.938 5.816 -3.027 1.00 1.58 O ATOM 209 CB ASP A 13 1.488 5.235 -4.761 1.00 2.89 C ATOM 210 CG ASP A 13 1.205 5.806 -6.133 1.00 3.75 C ATOM 211 OD1 ASP A 13 0.445 5.176 -6.892 1.00 4.07 O ATOM 212 OD2 ASP A 13 1.743 6.888 -6.446 1.00 4.38 O1- ATOM 0 H ASP A 13 1.538 4.939 -2.078 1.00 3.08 H new ATOM 0 HA ASP A 13 1.855 7.196 -3.962 1.00 2.63 H new ATOM 0 HB2 ASP A 13 2.504 4.840 -4.733 1.00 2.89 H new ATOM 0 HB3 ASP A 13 0.816 4.399 -4.568 1.00 2.89 H new ATOM 217 N PRO A 14 -0.554 7.878 -3.839 1.00 1.83 N ATOM 218 CA PRO A 14 -1.944 8.304 -3.711 1.00 1.75 C ATOM 219 C PRO A 14 -2.885 7.312 -4.380 1.00 1.81 C ATOM 220 O PRO A 14 -4.048 7.190 -4.000 1.00 2.21 O ATOM 221 CB PRO A 14 -1.990 9.665 -4.424 1.00 2.45 C ATOM 222 CG PRO A 14 -0.687 9.792 -5.144 1.00 2.84 C ATOM 223 CD PRO A 14 0.295 8.941 -4.394 1.00 2.56 C ATOM 0 HA PRO A 14 -2.263 8.365 -2.671 1.00 1.75 H new ATOM 0 HB2 PRO A 14 -2.828 9.714 -5.120 1.00 2.45 H new ATOM 0 HB3 PRO A 14 -2.122 10.477 -3.709 1.00 2.45 H new ATOM 0 HG2 PRO A 14 -0.780 9.459 -6.178 1.00 2.84 H new ATOM 0 HG3 PRO A 14 -0.359 10.831 -5.173 1.00 2.84 H new ATOM 0 HD2 PRO A 14 1.068 8.541 -5.050 1.00 2.56 H new ATOM 0 HD3 PRO A 14 0.803 9.504 -3.611 1.00 2.56 H new ATOM 231 N GLU A 15 -2.365 6.588 -5.369 1.00 1.83 N ATOM 232 CA GLU A 15 -3.159 5.597 -6.076 1.00 2.05 C ATOM 233 C GLU A 15 -3.484 4.419 -5.157 1.00 1.84 C ATOM 234 O GLU A 15 -4.424 3.667 -5.410 1.00 2.30 O ATOM 235 CB GLU A 15 -2.436 5.111 -7.340 1.00 2.31 C ATOM 236 CG GLU A 15 -2.284 6.179 -8.414 1.00 3.05 C ATOM 237 CD GLU A 15 -1.504 7.389 -7.941 1.00 4.04 C ATOM 238 OE1 GLU A 15 -0.256 7.327 -7.940 1.00 4.57 O ATOM 239 OE2 GLU A 15 -2.140 8.399 -7.576 1.00 4.66 O1- ATOM 0 H GLU A 15 -1.402 6.671 -5.695 1.00 1.83 H new ATOM 0 HA GLU A 15 -4.093 6.067 -6.383 1.00 2.05 H new ATOM 0 HB2 GLU A 15 -1.447 4.745 -7.063 1.00 2.31 H new ATOM 0 HB3 GLU A 15 -2.983 4.266 -7.757 1.00 2.31 H new ATOM 0 HG2 GLU A 15 -1.783 5.747 -9.280 1.00 3.05 H new ATOM 0 HG3 GLU A 15 -3.273 6.498 -8.744 1.00 3.05 H new ATOM 246 N LEU A 16 -2.700 4.258 -4.088 1.00 1.54 N ATOM 247 CA LEU A 16 -2.945 3.182 -3.127 1.00 1.99 C ATOM 248 C LEU A 16 -4.157 3.507 -2.268 1.00 2.62 C ATOM 249 O LEU A 16 -4.704 2.640 -1.585 1.00 3.26 O ATOM 250 CB LEU A 16 -1.699 2.904 -2.267 1.00 2.13 C ATOM 251 CG LEU A 16 -0.804 1.796 -2.830 1.00 2.14 C ATOM 252 CD1 LEU A 16 -0.760 1.905 -4.329 1.00 2.40 C ATOM 253 CD2 LEU A 16 0.611 1.847 -2.278 1.00 2.38 C ATOM 0 H LEU A 16 -1.900 4.851 -3.868 1.00 1.54 H new ATOM 0 HA LEU A 16 -3.159 2.269 -3.682 1.00 1.99 H new ATOM 0 HB2 LEU A 16 -1.116 3.821 -2.178 1.00 2.13 H new ATOM 0 HB3 LEU A 16 -2.015 2.629 -1.261 1.00 2.13 H new ATOM 0 HG LEU A 16 -1.236 0.843 -2.524 1.00 2.14 H new ATOM 0 HD11 LEU A 16 -0.124 1.117 -4.733 1.00 2.40 H new ATOM 0 HD12 LEU A 16 -1.768 1.799 -4.731 1.00 2.40 H new ATOM 0 HD13 LEU A 16 -0.357 2.878 -4.611 1.00 2.40 H new ATOM 0 HD21 LEU A 16 1.200 1.039 -2.712 1.00 2.38 H new ATOM 0 HD22 LEU A 16 1.066 2.804 -2.532 1.00 2.38 H new ATOM 0 HD23 LEU A 16 0.583 1.734 -1.194 1.00 2.38 H new ATOM 265 N PHE A 17 -4.571 4.768 -2.310 1.00 2.64 N ATOM 266 CA PHE A 17 -5.745 5.217 -1.584 1.00 3.41 C ATOM 267 C PHE A 17 -6.902 5.418 -2.562 1.00 3.84 C ATOM 268 O PHE A 17 -8.042 5.643 -2.156 1.00 4.59 O ATOM 269 CB PHE A 17 -5.450 6.522 -0.841 1.00 3.49 C ATOM 270 CG PHE A 17 -4.339 6.403 0.163 1.00 3.24 C ATOM 271 CD1 PHE A 17 -4.608 6.048 1.475 1.00 3.31 C ATOM 272 CD2 PHE A 17 -3.025 6.647 -0.205 1.00 3.50 C ATOM 273 CE1 PHE A 17 -3.589 5.937 2.402 1.00 3.33 C ATOM 274 CE2 PHE A 17 -2.001 6.538 0.716 1.00 3.56 C ATOM 275 CZ PHE A 17 -2.283 6.183 2.021 1.00 3.33 C ATOM 0 H PHE A 17 -4.104 5.500 -2.845 1.00 2.64 H new ATOM 0 HA PHE A 17 -6.019 4.460 -0.850 1.00 3.41 H new ATOM 0 HB2 PHE A 17 -5.192 7.293 -1.567 1.00 3.49 H new ATOM 0 HB3 PHE A 17 -6.355 6.853 -0.332 1.00 3.49 H new ATOM 0 HD1 PHE A 17 -5.627 5.856 1.777 1.00 3.31 H new ATOM 0 HD2 PHE A 17 -2.799 6.926 -1.224 1.00 3.50 H new ATOM 0 HE1 PHE A 17 -3.812 5.659 3.421 1.00 3.33 H new ATOM 0 HE2 PHE A 17 -0.981 6.730 0.416 1.00 3.56 H new ATOM 0 HZ PHE A 17 -1.484 6.098 2.743 1.00 3.33 H new ATOM 285 N PHE A 18 -6.592 5.333 -3.861 1.00 3.47 N ATOM 286 CA PHE A 18 -7.596 5.502 -4.907 1.00 3.96 C ATOM 287 C PHE A 18 -7.495 4.372 -5.935 1.00 3.55 C ATOM 288 O PHE A 18 -6.461 4.211 -6.580 1.00 2.91 O ATOM 289 CB PHE A 18 -7.418 6.851 -5.606 1.00 4.23 C ATOM 290 CG PHE A 18 -7.383 8.019 -4.662 1.00 4.89 C ATOM 291 CD1 PHE A 18 -6.223 8.760 -4.502 1.00 5.32 C ATOM 292 CD2 PHE A 18 -8.507 8.373 -3.934 1.00 5.32 C ATOM 293 CE1 PHE A 18 -6.186 9.835 -3.635 1.00 5.95 C ATOM 294 CE2 PHE A 18 -8.476 9.447 -3.064 1.00 5.93 C ATOM 295 CZ PHE A 18 -7.314 10.179 -2.915 1.00 6.17 C ATOM 0 H PHE A 18 -5.651 5.148 -4.209 1.00 3.47 H new ATOM 0 HA PHE A 18 -8.581 5.470 -4.441 1.00 3.96 H new ATOM 0 HB2 PHE A 18 -6.493 6.833 -6.182 1.00 4.23 H new ATOM 0 HB3 PHE A 18 -8.233 6.993 -6.316 1.00 4.23 H new ATOM 0 HD1 PHE A 18 -5.338 8.494 -5.061 1.00 5.32 H new ATOM 0 HD2 PHE A 18 -9.418 7.804 -4.047 1.00 5.32 H new ATOM 0 HE1 PHE A 18 -5.276 10.406 -3.520 1.00 5.95 H new ATOM 0 HE2 PHE A 18 -9.359 9.713 -2.502 1.00 5.93 H new ATOM 0 HZ PHE A 18 -7.287 11.019 -2.237 1.00 6.17 H new ATOM 305 N PRO A 19 -8.568 3.582 -6.113 1.00 4.05 N ATOM 306 CA PRO A 19 -8.566 2.466 -7.066 1.00 3.82 C ATOM 307 C PRO A 19 -8.296 2.919 -8.501 1.00 3.22 C ATOM 308 O PRO A 19 -8.873 3.898 -8.972 1.00 3.47 O ATOM 309 CB PRO A 19 -9.983 1.889 -6.955 1.00 4.70 C ATOM 310 CG PRO A 19 -10.497 2.368 -5.640 1.00 5.41 C ATOM 311 CD PRO A 19 -9.855 3.704 -5.408 1.00 5.00 C ATOM 0 HA PRO A 19 -7.777 1.749 -6.838 1.00 3.82 H new ATOM 0 HB2 PRO A 19 -10.614 2.234 -7.774 1.00 4.70 H new ATOM 0 HB3 PRO A 19 -9.970 0.800 -7.000 1.00 4.70 H new ATOM 0 HG2 PRO A 19 -11.584 2.454 -5.653 1.00 5.41 H new ATOM 0 HG3 PRO A 19 -10.243 1.669 -4.843 1.00 5.41 H new ATOM 0 HD2 PRO A 19 -10.459 4.517 -5.810 1.00 5.00 H new ATOM 0 HD3 PRO A 19 -9.716 3.905 -4.346 1.00 5.00 H new ATOM 319 N VAL A 20 -7.413 2.197 -9.190 1.00 2.75 N ATOM 320 CA VAL A 20 -7.073 2.511 -10.571 1.00 2.39 C ATOM 321 C VAL A 20 -8.093 1.923 -11.537 1.00 2.36 C ATOM 322 O VAL A 20 -8.753 0.929 -11.234 1.00 2.67 O ATOM 323 CB VAL A 20 -5.675 1.978 -10.932 1.00 2.54 C ATOM 324 CG1 VAL A 20 -5.314 2.327 -12.370 1.00 2.80 C ATOM 325 CG2 VAL A 20 -4.640 2.523 -9.964 1.00 2.90 C ATOM 0 H VAL A 20 -6.920 1.389 -8.810 1.00 2.75 H new ATOM 0 HA VAL A 20 -7.079 3.597 -10.662 1.00 2.39 H new ATOM 0 HB VAL A 20 -5.687 0.891 -10.848 1.00 2.54 H new ATOM 0 HG11 VAL A 20 -4.322 1.939 -12.600 1.00 2.80 H new ATOM 0 HG12 VAL A 20 -6.044 1.882 -13.047 1.00 2.80 H new ATOM 0 HG13 VAL A 20 -5.318 3.410 -12.494 1.00 2.80 H new ATOM 0 HG21 VAL A 20 -3.655 2.139 -10.230 1.00 2.90 H new ATOM 0 HG22 VAL A 20 -4.631 3.612 -10.016 1.00 2.90 H new ATOM 0 HG23 VAL A 20 -4.890 2.210 -8.950 1.00 2.90 H new ATOM 335 N GLY A 21 -8.215 2.546 -12.701 1.00 2.42 N ATOM 336 CA GLY A 21 -9.153 2.072 -13.701 1.00 2.52 C ATOM 337 C GLY A 21 -9.185 2.934 -14.952 1.00 2.65 C ATOM 338 O GLY A 21 -9.847 2.584 -15.929 1.00 3.01 O ATOM 0 H GLY A 21 -7.681 3.372 -12.972 1.00 2.42 H new ATOM 0 HA2 GLY A 21 -8.892 1.051 -13.979 1.00 2.52 H new ATOM 0 HA3 GLY A 21 -10.152 2.039 -13.265 1.00 2.52 H new ATOM 342 N ASN A 22 -8.475 4.062 -14.934 1.00 2.69 N ATOM 343 CA ASN A 22 -8.450 4.956 -16.084 1.00 3.11 C ATOM 344 C ASN A 22 -7.028 5.198 -16.595 1.00 3.00 C ATOM 345 O ASN A 22 -6.848 5.712 -17.699 1.00 3.47 O ATOM 346 CB ASN A 22 -9.103 6.291 -15.726 1.00 3.74 C ATOM 347 CG ASN A 22 -10.549 6.132 -15.299 1.00 3.98 C ATOM 348 OD1 ASN A 22 -11.462 6.183 -16.123 1.00 4.04 O ATOM 349 ND2 ASN A 22 -10.766 5.936 -14.003 1.00 4.46 N ATOM 0 H ASN A 22 -7.915 4.374 -14.141 1.00 2.69 H new ATOM 0 HA ASN A 22 -9.012 4.472 -16.883 1.00 3.11 H new ATOM 0 HB2 ASN A 22 -8.539 6.764 -14.922 1.00 3.74 H new ATOM 0 HB3 ASN A 22 -9.052 6.959 -16.586 1.00 3.74 H new ATOM 0 HD21 ASN A 22 -11.719 5.821 -13.657 1.00 4.46 H new ATOM 0 HD22 ASN A 22 -9.980 5.900 -13.354 1.00 4.46 H new ATOM 356 N SER A 23 -6.018 4.835 -15.805 1.00 2.51 N ATOM 357 CA SER A 23 -4.636 5.041 -16.224 1.00 2.53 C ATOM 358 C SER A 23 -3.760 3.823 -15.960 1.00 2.10 C ATOM 359 O SER A 23 -4.051 3.002 -15.092 1.00 1.90 O ATOM 360 CB SER A 23 -4.046 6.251 -15.499 1.00 2.85 C ATOM 361 OG SER A 23 -4.060 6.060 -14.096 1.00 2.71 O ATOM 0 H SER A 23 -6.129 4.404 -14.887 1.00 2.51 H new ATOM 0 HA SER A 23 -4.652 5.213 -17.300 1.00 2.53 H new ATOM 0 HB2 SER A 23 -3.023 6.418 -15.836 1.00 2.85 H new ATOM 0 HB3 SER A 23 -4.616 7.145 -15.753 1.00 2.85 H new ATOM 0 HG SER A 23 -3.676 6.846 -13.655 1.00 2.71 H new ATOM 367 N GLY A 24 -2.679 3.726 -16.729 1.00 2.24 N ATOM 368 CA GLY A 24 -1.731 2.642 -16.564 1.00 1.95 C ATOM 369 C GLY A 24 -0.649 3.008 -15.571 1.00 1.72 C ATOM 370 O GLY A 24 -0.294 2.203 -14.710 1.00 1.47 O ATOM 0 H GLY A 24 -2.443 4.386 -17.470 1.00 2.24 H new ATOM 0 HA2 GLY A 24 -2.253 1.747 -16.224 1.00 1.95 H new ATOM 0 HA3 GLY A 24 -1.279 2.401 -17.526 1.00 1.95 H new ATOM 374 N PRO A 25 -0.098 4.230 -15.672 1.00 1.91 N ATOM 375 CA PRO A 25 0.920 4.717 -14.750 1.00 1.84 C ATOM 376 C PRO A 25 0.504 4.515 -13.310 1.00 1.53 C ATOM 377 O PRO A 25 1.346 4.398 -12.425 1.00 1.42 O ATOM 378 CB PRO A 25 1.047 6.201 -15.088 1.00 2.19 C ATOM 379 CG PRO A 25 0.648 6.286 -16.518 1.00 2.48 C ATOM 380 CD PRO A 25 -0.409 5.234 -16.712 1.00 2.31 C ATOM 0 HA PRO A 25 1.864 4.183 -14.854 1.00 1.84 H new ATOM 0 HB2 PRO A 25 0.399 6.810 -14.457 1.00 2.19 H new ATOM 0 HB3 PRO A 25 2.066 6.558 -14.937 1.00 2.19 H new ATOM 0 HG2 PRO A 25 0.262 7.277 -16.758 1.00 2.48 H new ATOM 0 HG3 PRO A 25 1.501 6.109 -17.173 1.00 2.48 H new ATOM 0 HD2 PRO A 25 -1.411 5.645 -16.586 1.00 2.31 H new ATOM 0 HD3 PRO A 25 -0.365 4.802 -17.712 1.00 2.31 H new ATOM 388 N ALA A 26 -0.799 4.475 -13.073 1.00 1.49 N ATOM 389 CA ALA A 26 -1.301 4.301 -11.716 1.00 1.32 C ATOM 390 C ALA A 26 -0.798 2.994 -11.141 1.00 1.06 C ATOM 391 O ALA A 26 -0.537 2.887 -9.948 1.00 0.93 O ATOM 392 CB ALA A 26 -2.820 4.308 -11.680 1.00 1.52 C ATOM 0 H ALA A 26 -1.519 4.559 -13.790 1.00 1.49 H new ATOM 0 HA ALA A 26 -0.936 5.137 -11.119 1.00 1.32 H new ATOM 0 HB1 ALA A 26 -3.160 4.176 -10.653 1.00 1.52 H new ATOM 0 HB2 ALA A 26 -3.189 5.259 -12.065 1.00 1.52 H new ATOM 0 HB3 ALA A 26 -3.202 3.494 -12.296 1.00 1.52 H new ATOM 398 N LEU A 27 -0.667 2.004 -11.998 1.00 1.12 N ATOM 399 CA LEU A 27 -0.178 0.704 -11.578 1.00 1.08 C ATOM 400 C LEU A 27 1.281 0.797 -11.191 1.00 1.01 C ATOM 401 O LEU A 27 1.711 0.223 -10.191 1.00 0.98 O ATOM 402 CB LEU A 27 -0.347 -0.310 -12.702 1.00 1.35 C ATOM 403 CG LEU A 27 -1.793 -0.587 -13.127 1.00 1.62 C ATOM 404 CD1 LEU A 27 -2.739 -0.438 -11.948 1.00 2.10 C ATOM 405 CD2 LEU A 27 -2.202 0.342 -14.257 1.00 2.05 C ATOM 0 H LEU A 27 -0.892 2.073 -12.991 1.00 1.12 H new ATOM 0 HA LEU A 27 -0.757 0.377 -10.714 1.00 1.08 H new ATOM 0 HB2 LEU A 27 0.208 0.041 -13.572 1.00 1.35 H new ATOM 0 HB3 LEU A 27 0.109 -1.250 -12.392 1.00 1.35 H new ATOM 0 HG LEU A 27 -1.853 -1.615 -13.484 1.00 1.62 H new ATOM 0 HD11 LEU A 27 -3.760 -0.639 -12.273 1.00 2.10 H new ATOM 0 HD12 LEU A 27 -2.461 -1.145 -11.167 1.00 2.10 H new ATOM 0 HD13 LEU A 27 -2.676 0.578 -11.557 1.00 2.10 H new ATOM 0 HD21 LEU A 27 -3.232 0.132 -14.546 1.00 2.05 H new ATOM 0 HD22 LEU A 27 -2.123 1.377 -13.924 1.00 2.05 H new ATOM 0 HD23 LEU A 27 -1.545 0.185 -15.113 1.00 2.05 H new ATOM 417 N ALA A 28 2.040 1.525 -11.992 1.00 1.16 N ATOM 418 CA ALA A 28 3.452 1.707 -11.718 1.00 1.33 C ATOM 419 C ALA A 28 3.624 2.582 -10.493 1.00 1.26 C ATOM 420 O ALA A 28 4.548 2.400 -9.700 1.00 1.31 O ATOM 421 CB ALA A 28 4.165 2.308 -12.920 1.00 1.68 C ATOM 0 H ALA A 28 1.704 1.996 -12.832 1.00 1.16 H new ATOM 0 HA ALA A 28 3.902 0.734 -11.522 1.00 1.33 H new ATOM 0 HB1 ALA A 28 5.223 2.435 -12.690 1.00 1.68 H new ATOM 0 HB2 ALA A 28 4.057 1.643 -13.777 1.00 1.68 H new ATOM 0 HB3 ALA A 28 3.726 3.278 -13.156 1.00 1.68 H new ATOM 427 N GLN A 29 2.711 3.529 -10.345 1.00 1.24 N ATOM 428 CA GLN A 29 2.742 4.444 -9.210 1.00 1.29 C ATOM 429 C GLN A 29 2.392 3.675 -7.945 1.00 1.03 C ATOM 430 O GLN A 29 3.090 3.741 -6.923 1.00 1.10 O ATOM 431 CB GLN A 29 1.744 5.588 -9.437 1.00 1.50 C ATOM 432 CG GLN A 29 2.193 6.583 -10.494 1.00 1.85 C ATOM 433 CD GLN A 29 3.468 7.308 -10.108 1.00 1.88 C ATOM 434 OE1 GLN A 29 4.570 6.854 -10.415 1.00 2.46 O ATOM 435 NE2 GLN A 29 3.322 8.440 -9.430 1.00 2.13 N ATOM 0 H GLN A 29 1.940 3.686 -10.994 1.00 1.24 H new ATOM 0 HA GLN A 29 3.739 4.873 -9.105 1.00 1.29 H new ATOM 0 HB2 GLN A 29 0.782 5.168 -9.730 1.00 1.50 H new ATOM 0 HB3 GLN A 29 1.588 6.115 -8.496 1.00 1.50 H new ATOM 0 HG2 GLN A 29 2.348 6.060 -11.438 1.00 1.85 H new ATOM 0 HG3 GLN A 29 1.401 7.313 -10.661 1.00 1.85 H new ATOM 0 HE21 GLN A 29 2.388 8.778 -9.197 1.00 2.13 H new ATOM 0 HE22 GLN A 29 4.144 8.971 -9.142 1.00 2.13 H new ATOM 444 N ILE A 30 1.308 2.924 -8.046 1.00 0.85 N ATOM 445 CA ILE A 30 0.838 2.083 -6.972 1.00 0.87 C ATOM 446 C ILE A 30 1.867 1.031 -6.590 1.00 0.85 C ATOM 447 O ILE A 30 2.146 0.810 -5.412 1.00 1.00 O ATOM 448 CB ILE A 30 -0.462 1.369 -7.386 1.00 1.07 C ATOM 449 CG1 ILE A 30 -1.644 2.336 -7.331 1.00 1.31 C ATOM 450 CG2 ILE A 30 -0.693 0.149 -6.522 1.00 1.39 C ATOM 451 CD1 ILE A 30 -2.993 1.681 -7.523 1.00 1.41 C ATOM 0 H ILE A 30 0.729 2.885 -8.885 1.00 0.85 H new ATOM 0 HA ILE A 30 0.659 2.729 -6.112 1.00 0.87 H new ATOM 0 HB ILE A 30 -0.366 1.028 -8.417 1.00 1.07 H new ATOM 0 HG12 ILE A 30 -1.635 2.848 -6.369 1.00 1.31 H new ATOM 0 HG13 ILE A 30 -1.511 3.098 -8.099 1.00 1.31 H new ATOM 0 HG21 ILE A 30 -1.616 -0.344 -6.828 1.00 1.39 H new ATOM 0 HG22 ILE A 30 0.143 -0.542 -6.637 1.00 1.39 H new ATOM 0 HG23 ILE A 30 -0.772 0.452 -5.478 1.00 1.39 H new ATOM 0 HD11 ILE A 30 -3.776 2.438 -7.470 1.00 1.41 H new ATOM 0 HD12 ILE A 30 -3.025 1.193 -8.497 1.00 1.41 H new ATOM 0 HD13 ILE A 30 -3.152 0.939 -6.741 1.00 1.41 H new ATOM 463 N ALA A 31 2.420 0.394 -7.596 1.00 0.86 N ATOM 464 CA ALA A 31 3.403 -0.652 -7.389 1.00 1.12 C ATOM 465 C ALA A 31 4.611 -0.107 -6.652 1.00 1.15 C ATOM 466 O ALA A 31 5.273 -0.822 -5.904 1.00 1.34 O ATOM 467 CB ALA A 31 3.818 -1.264 -8.718 1.00 1.36 C ATOM 0 H ALA A 31 2.205 0.582 -8.575 1.00 0.86 H new ATOM 0 HA ALA A 31 2.952 -1.433 -6.778 1.00 1.12 H new ATOM 0 HB1 ALA A 31 4.556 -2.047 -8.543 1.00 1.36 H new ATOM 0 HB2 ALA A 31 2.945 -1.692 -9.210 1.00 1.36 H new ATOM 0 HB3 ALA A 31 4.251 -0.492 -9.354 1.00 1.36 H new ATOM 473 N ASP A 32 4.885 1.169 -6.863 1.00 1.13 N ATOM 474 CA ASP A 32 6.044 1.793 -6.257 1.00 1.35 C ATOM 475 C ASP A 32 5.825 1.976 -4.781 1.00 1.35 C ATOM 476 O ASP A 32 6.711 1.703 -3.968 1.00 1.51 O ATOM 477 CB ASP A 32 6.359 3.135 -6.921 1.00 1.57 C ATOM 478 CG ASP A 32 6.856 2.977 -8.344 1.00 1.77 C ATOM 479 OD1 ASP A 32 6.491 3.815 -9.197 1.00 1.97 O ATOM 480 OD2 ASP A 32 7.608 2.016 -8.608 1.00 2.21 O1- ATOM 0 H ASP A 32 4.323 1.789 -7.446 1.00 1.13 H new ATOM 0 HA ASP A 32 6.900 1.135 -6.407 1.00 1.35 H new ATOM 0 HB2 ASP A 32 5.463 3.756 -6.919 1.00 1.57 H new ATOM 0 HB3 ASP A 32 7.112 3.660 -6.333 1.00 1.57 H new ATOM 485 N ALA A 33 4.638 2.427 -4.432 1.00 1.25 N ATOM 486 CA ALA A 33 4.323 2.636 -3.043 1.00 1.40 C ATOM 487 C ALA A 33 4.201 1.302 -2.331 1.00 1.47 C ATOM 488 O ALA A 33 4.557 1.176 -1.164 1.00 1.68 O ATOM 489 CB ALA A 33 3.075 3.464 -2.906 1.00 1.46 C ATOM 0 H ALA A 33 3.887 2.652 -5.085 1.00 1.25 H new ATOM 0 HA ALA A 33 5.133 3.191 -2.569 1.00 1.40 H new ATOM 0 HB1 ALA A 33 2.851 3.613 -1.850 1.00 1.46 H new ATOM 0 HB2 ALA A 33 3.226 4.432 -3.385 1.00 1.46 H new ATOM 0 HB3 ALA A 33 2.242 2.949 -3.384 1.00 1.46 H new ATOM 495 N LYS A 34 3.681 0.306 -3.042 1.00 1.40 N ATOM 496 CA LYS A 34 3.531 -1.025 -2.478 1.00 1.66 C ATOM 497 C LYS A 34 4.888 -1.586 -2.070 1.00 1.71 C ATOM 498 O LYS A 34 5.016 -2.216 -1.022 1.00 2.01 O ATOM 499 CB LYS A 34 2.868 -1.969 -3.480 1.00 1.75 C ATOM 500 CG LYS A 34 2.639 -3.365 -2.924 1.00 1.91 C ATOM 501 CD LYS A 34 2.448 -4.389 -4.030 1.00 2.07 C ATOM 502 CE LYS A 34 2.220 -5.781 -3.460 1.00 2.56 C ATOM 503 NZ LYS A 34 0.995 -5.841 -2.617 1.00 2.85 N1+ ATOM 0 H LYS A 34 3.359 0.398 -4.005 1.00 1.40 H new ATOM 0 HA LYS A 34 2.895 -0.945 -1.596 1.00 1.66 H new ATOM 0 HB2 LYS A 34 1.912 -1.547 -3.790 1.00 1.75 H new ATOM 0 HB3 LYS A 34 3.491 -2.037 -4.372 1.00 1.75 H new ATOM 0 HG2 LYS A 34 3.488 -3.653 -2.305 1.00 1.91 H new ATOM 0 HG3 LYS A 34 1.761 -3.359 -2.278 1.00 1.91 H new ATOM 0 HD2 LYS A 34 1.598 -4.104 -4.650 1.00 2.07 H new ATOM 0 HD3 LYS A 34 3.326 -4.397 -4.676 1.00 2.07 H new ATOM 0 HE2 LYS A 34 2.135 -6.498 -4.276 1.00 2.56 H new ATOM 0 HE3 LYS A 34 3.085 -6.076 -2.866 1.00 2.56 H new ATOM 0 HZ1 LYS A 34 0.559 -6.781 -2.705 1.00 2.85 H new ATOM 0 HZ2 LYS A 34 1.249 -5.669 -1.623 1.00 2.85 H new ATOM 0 HZ3 LYS A 34 0.320 -5.115 -2.933 1.00 2.85 H new ATOM 517 N LEU A 35 5.904 -1.351 -2.901 1.00 1.51 N ATOM 518 CA LEU A 35 7.243 -1.849 -2.611 1.00 1.62 C ATOM 519 C LEU A 35 7.842 -1.118 -1.416 1.00 1.70 C ATOM 520 O LEU A 35 8.439 -1.735 -0.533 1.00 1.88 O ATOM 521 CB LEU A 35 8.150 -1.681 -3.835 1.00 1.54 C ATOM 522 CG LEU A 35 7.823 -2.575 -5.045 1.00 1.68 C ATOM 523 CD1 LEU A 35 6.488 -3.291 -4.873 1.00 2.31 C ATOM 524 CD2 LEU A 35 7.819 -1.746 -6.320 1.00 1.65 C ATOM 0 H LEU A 35 5.824 -0.824 -3.771 1.00 1.51 H new ATOM 0 HA LEU A 35 7.167 -2.909 -2.368 1.00 1.62 H new ATOM 0 HB2 LEU A 35 8.106 -0.640 -4.155 1.00 1.54 H new ATOM 0 HB3 LEU A 35 9.178 -1.877 -3.530 1.00 1.54 H new ATOM 0 HG LEU A 35 8.598 -3.338 -5.115 1.00 1.68 H new ATOM 0 HD11 LEU A 35 6.293 -3.912 -5.747 1.00 2.31 H new ATOM 0 HD12 LEU A 35 6.524 -3.919 -3.983 1.00 2.31 H new ATOM 0 HD13 LEU A 35 5.691 -2.555 -4.766 1.00 2.31 H new ATOM 0 HD21 LEU A 35 7.587 -2.387 -7.170 1.00 1.65 H new ATOM 0 HD22 LEU A 35 7.067 -0.961 -6.241 1.00 1.65 H new ATOM 0 HD23 LEU A 35 8.801 -1.295 -6.464 1.00 1.65 H new ATOM 536 N VAL A 36 7.677 0.199 -1.395 1.00 1.67 N ATOM 537 CA VAL A 36 8.194 1.017 -0.301 1.00 1.92 C ATOM 538 C VAL A 36 7.419 0.764 0.992 1.00 2.27 C ATOM 539 O VAL A 36 7.976 0.828 2.087 1.00 2.56 O ATOM 540 CB VAL A 36 8.134 2.519 -0.645 1.00 2.08 C ATOM 541 CG1 VAL A 36 8.697 3.357 0.495 1.00 2.44 C ATOM 542 CG2 VAL A 36 8.883 2.800 -1.938 1.00 1.96 C ATOM 0 H VAL A 36 7.190 0.724 -2.121 1.00 1.67 H new ATOM 0 HA VAL A 36 9.235 0.730 -0.155 1.00 1.92 H new ATOM 0 HB VAL A 36 7.089 2.796 -0.786 1.00 2.08 H new ATOM 0 HG11 VAL A 36 8.645 4.413 0.230 1.00 2.44 H new ATOM 0 HG12 VAL A 36 8.114 3.180 1.399 1.00 2.44 H new ATOM 0 HG13 VAL A 36 9.736 3.079 0.673 1.00 2.44 H new ATOM 0 HG21 VAL A 36 8.830 3.865 -2.165 1.00 1.96 H new ATOM 0 HG22 VAL A 36 9.926 2.504 -1.826 1.00 1.96 H new ATOM 0 HG23 VAL A 36 8.430 2.233 -2.751 1.00 1.96 H new ATOM 552 N CYS A 37 6.129 0.476 0.851 1.00 2.30 N ATOM 553 CA CYS A 37 5.260 0.217 1.996 1.00 2.78 C ATOM 554 C CYS A 37 5.551 -1.152 2.607 1.00 3.05 C ATOM 555 O CYS A 37 5.330 -1.369 3.799 1.00 3.55 O ATOM 556 CB CYS A 37 3.792 0.302 1.562 1.00 2.92 C ATOM 557 SG CYS A 37 2.576 -0.007 2.889 1.00 2.70 S ATOM 0 H CYS A 37 5.659 0.416 -0.052 1.00 2.30 H new ATOM 0 HA CYS A 37 5.456 0.973 2.756 1.00 2.78 H new ATOM 0 HB2 CYS A 37 3.609 1.292 1.145 1.00 2.92 H new ATOM 0 HB3 CYS A 37 3.623 -0.417 0.761 1.00 2.92 H new ATOM 562 N ASN A 38 6.049 -2.073 1.785 1.00 2.91 N ATOM 563 CA ASN A 38 6.365 -3.419 2.250 1.00 3.45 C ATOM 564 C ASN A 38 7.720 -3.470 2.952 1.00 3.36 C ATOM 565 O ASN A 38 7.926 -4.282 3.854 1.00 3.83 O ATOM 566 CB ASN A 38 6.354 -4.406 1.078 1.00 3.70 C ATOM 567 CG ASN A 38 4.996 -4.513 0.405 1.00 3.92 C ATOM 568 OD1 ASN A 38 4.910 -4.690 -0.810 1.00 4.18 O ATOM 569 ND2 ASN A 38 3.926 -4.417 1.188 1.00 4.10 N ATOM 0 H ASN A 38 6.242 -1.911 0.796 1.00 2.91 H new ATOM 0 HA ASN A 38 5.598 -3.702 2.971 1.00 3.45 H new ATOM 0 HB2 ASN A 38 7.095 -4.095 0.341 1.00 3.70 H new ATOM 0 HB3 ASN A 38 6.654 -5.391 1.436 1.00 3.70 H new ATOM 0 HD21 ASN A 38 2.992 -4.490 0.786 1.00 4.10 H new ATOM 0 HD22 ASN A 38 4.040 -4.270 2.191 1.00 4.10 H new ATOM 576 N ARG A 39 8.646 -2.604 2.543 1.00 2.85 N ATOM 577 CA ARG A 39 9.975 -2.583 3.149 1.00 2.71 C ATOM 578 C ARG A 39 10.075 -1.533 4.256 1.00 2.32 C ATOM 579 O ARG A 39 11.083 -1.460 4.958 1.00 2.32 O ATOM 580 CB ARG A 39 11.036 -2.313 2.082 1.00 2.85 C ATOM 581 CG ARG A 39 11.070 -3.358 0.979 1.00 3.52 C ATOM 582 CD ARG A 39 11.369 -4.742 1.533 1.00 4.09 C ATOM 583 NE ARG A 39 12.661 -4.793 2.212 1.00 4.53 N ATOM 584 CZ ARG A 39 13.157 -5.889 2.783 1.00 5.23 C ATOM 585 NH1 ARG A 39 12.472 -7.025 2.758 1.00 5.50 N1+ ATOM 586 NH2 ARG A 39 14.340 -5.848 3.380 1.00 5.96 N ATOM 0 H ARG A 39 8.503 -1.916 1.804 1.00 2.85 H new ATOM 0 HA ARG A 39 10.148 -3.561 3.597 1.00 2.71 H new ATOM 0 HB2 ARG A 39 10.852 -1.335 1.638 1.00 2.85 H new ATOM 0 HB3 ARG A 39 12.015 -2.268 2.559 1.00 2.85 H new ATOM 0 HG2 ARG A 39 10.112 -3.372 0.460 1.00 3.52 H new ATOM 0 HG3 ARG A 39 11.827 -3.088 0.243 1.00 3.52 H new ATOM 0 HD2 ARG A 39 10.582 -5.031 2.229 1.00 4.09 H new ATOM 0 HD3 ARG A 39 11.358 -5.468 0.720 1.00 4.09 H new ATOM 0 HE ARG A 39 13.216 -3.938 2.251 1.00 4.53 H new ATOM 0 HH11 ARG A 39 11.561 -7.061 2.300 1.00 5.50 H new ATOM 0 HH12 ARG A 39 12.856 -7.862 3.197 1.00 5.50 H new ATOM 0 HH21 ARG A 39 14.870 -4.977 3.402 1.00 5.96 H new ATOM 0 HH22 ARG A 39 14.720 -6.688 3.817 1.00 5.96 H new ATOM 600 N CYS A 40 9.033 -0.722 4.410 1.00 2.21 N ATOM 601 CA CYS A 40 9.009 0.299 5.450 1.00 2.26 C ATOM 602 C CYS A 40 8.722 -0.342 6.808 1.00 2.61 C ATOM 603 O CYS A 40 8.018 -1.348 6.887 1.00 2.77 O ATOM 604 CB CYS A 40 7.973 1.379 5.103 1.00 2.34 C ATOM 605 SG CYS A 40 7.140 2.164 6.528 1.00 1.86 S ATOM 0 H CYS A 40 8.196 -0.752 3.828 1.00 2.21 H new ATOM 0 HA CYS A 40 9.985 0.780 5.509 1.00 2.26 H new ATOM 0 HB2 CYS A 40 8.467 2.157 4.521 1.00 2.34 H new ATOM 0 HB3 CYS A 40 7.213 0.934 4.461 1.00 2.34 H new ATOM 610 N PRO A 41 9.270 0.233 7.893 1.00 2.99 N ATOM 611 CA PRO A 41 9.073 -0.282 9.250 1.00 3.58 C ATOM 612 C PRO A 41 7.653 -0.785 9.502 1.00 3.72 C ATOM 613 O PRO A 41 6.678 -0.071 9.268 1.00 4.42 O ATOM 614 CB PRO A 41 9.368 0.941 10.109 1.00 4.16 C ATOM 615 CG PRO A 41 10.410 1.687 9.347 1.00 3.79 C ATOM 616 CD PRO A 41 10.130 1.434 7.885 1.00 3.10 C ATOM 0 HA PRO A 41 9.703 -1.147 9.457 1.00 3.58 H new ATOM 0 HB2 PRO A 41 8.474 1.547 10.258 1.00 4.16 H new ATOM 0 HB3 PRO A 41 9.727 0.655 11.098 1.00 4.16 H new ATOM 0 HG2 PRO A 41 10.368 2.753 9.572 1.00 3.79 H new ATOM 0 HG3 PRO A 41 11.409 1.344 9.616 1.00 3.79 H new ATOM 0 HD2 PRO A 41 9.627 2.283 7.421 1.00 3.10 H new ATOM 0 HD3 PRO A 41 11.050 1.264 7.325 1.00 3.10 H new ATOM 624 N VAL A 42 7.549 -2.020 9.983 1.00 3.42 N ATOM 625 CA VAL A 42 6.258 -2.630 10.273 1.00 3.71 C ATOM 626 C VAL A 42 5.722 -2.168 11.626 1.00 3.72 C ATOM 627 O VAL A 42 6.452 -2.131 12.617 1.00 4.29 O ATOM 628 CB VAL A 42 6.349 -4.170 10.264 1.00 4.48 C ATOM 629 CG1 VAL A 42 7.319 -4.658 11.329 1.00 4.82 C ATOM 630 CG2 VAL A 42 4.973 -4.789 10.461 1.00 5.23 C ATOM 0 H VAL A 42 8.350 -2.620 10.181 1.00 3.42 H new ATOM 0 HA VAL A 42 5.573 -2.311 9.488 1.00 3.71 H new ATOM 0 HB VAL A 42 6.728 -4.485 9.292 1.00 4.48 H new ATOM 0 HG11 VAL A 42 7.368 -5.747 11.305 1.00 4.82 H new ATOM 0 HG12 VAL A 42 8.309 -4.246 11.135 1.00 4.82 H new ATOM 0 HG13 VAL A 42 6.976 -4.332 12.311 1.00 4.82 H new ATOM 0 HG21 VAL A 42 5.058 -5.876 10.452 1.00 5.23 H new ATOM 0 HG22 VAL A 42 4.562 -4.465 11.417 1.00 5.23 H new ATOM 0 HG23 VAL A 42 4.312 -4.470 9.655 1.00 5.23 H new ATOM 640 N THR A 43 4.443 -1.816 11.654 1.00 3.43 N ATOM 641 CA THR A 43 3.796 -1.346 12.873 1.00 3.73 C ATOM 642 C THR A 43 2.442 -1.999 13.092 1.00 3.66 C ATOM 643 O THR A 43 1.871 -2.619 12.188 1.00 3.29 O ATOM 644 CB THR A 43 3.564 0.173 12.843 1.00 3.96 C ATOM 645 OG1 THR A 43 2.720 0.520 11.739 1.00 3.69 O ATOM 646 CG2 THR A 43 4.869 0.926 12.736 1.00 4.50 C ATOM 0 H THR A 43 3.829 -1.847 10.840 1.00 3.43 H new ATOM 0 HA THR A 43 4.476 -1.614 13.681 1.00 3.73 H new ATOM 0 HB THR A 43 3.080 0.455 13.778 1.00 3.96 H new ATOM 0 HG1 THR A 43 2.712 -0.214 11.090 1.00 3.69 H new ATOM 0 HG21 THR A 43 4.670 1.998 12.717 1.00 4.50 H new ATOM 0 HG22 THR A 43 5.497 0.689 13.594 1.00 4.50 H new ATOM 0 HG23 THR A 43 5.382 0.636 11.819 1.00 4.50 H new ATOM 654 N THR A 44 1.927 -1.830 14.302 1.00 4.35 N ATOM 655 CA THR A 44 0.621 -2.350 14.652 1.00 4.63 C ATOM 656 C THR A 44 -0.419 -1.802 13.684 1.00 3.94 C ATOM 657 O THR A 44 -1.450 -2.425 13.443 1.00 4.00 O ATOM 658 CB THR A 44 0.227 -1.973 16.094 1.00 5.70 C ATOM 659 OG1 THR A 44 1.223 -2.441 17.011 1.00 6.41 O ATOM 660 CG2 THR A 44 -1.123 -2.569 16.462 1.00 6.27 C ATOM 0 H THR A 44 2.399 -1.334 15.058 1.00 4.35 H new ATOM 0 HA THR A 44 0.663 -3.437 14.586 1.00 4.63 H new ATOM 0 HB THR A 44 0.156 -0.887 16.154 1.00 5.70 H new ATOM 0 HG1 THR A 44 0.967 -2.196 17.925 1.00 6.41 H new ATOM 0 HG21 THR A 44 -1.378 -2.289 17.484 1.00 6.27 H new ATOM 0 HG22 THR A 44 -1.885 -2.191 15.781 1.00 6.27 H new ATOM 0 HG23 THR A 44 -1.074 -3.655 16.385 1.00 6.27 H new ATOM 668 N GLU A 45 -0.136 -0.617 13.134 1.00 3.59 N ATOM 669 CA GLU A 45 -1.047 0.016 12.186 1.00 3.30 C ATOM 670 C GLU A 45 -1.249 -0.870 10.963 1.00 2.69 C ATOM 671 O GLU A 45 -2.372 -1.058 10.493 1.00 2.95 O ATOM 672 CB GLU A 45 -0.497 1.377 11.748 1.00 3.58 C ATOM 673 CG GLU A 45 -1.417 2.128 10.800 1.00 3.98 C ATOM 674 CD GLU A 45 -2.775 2.414 11.412 1.00 4.30 C ATOM 675 OE1 GLU A 45 -3.684 1.570 11.260 1.00 4.58 O ATOM 676 OE2 GLU A 45 -2.929 3.481 12.042 1.00 4.71 O1- ATOM 0 H GLU A 45 0.711 -0.083 13.329 1.00 3.59 H new ATOM 0 HA GLU A 45 -2.007 0.159 12.681 1.00 3.30 H new ATOM 0 HB2 GLU A 45 -0.321 1.990 12.632 1.00 3.58 H new ATOM 0 HB3 GLU A 45 0.469 1.231 11.264 1.00 3.58 H new ATOM 0 HG2 GLU A 45 -0.947 3.068 10.512 1.00 3.98 H new ATOM 0 HG3 GLU A 45 -1.549 1.545 9.889 1.00 3.98 H new ATOM 683 N CYS A 46 -0.148 -1.412 10.457 1.00 2.29 N ATOM 684 CA CYS A 46 -0.183 -2.273 9.279 1.00 2.34 C ATOM 685 C CYS A 46 -0.845 -3.610 9.595 1.00 2.72 C ATOM 686 O CYS A 46 -1.679 -4.094 8.829 1.00 3.24 O ATOM 687 CB CYS A 46 1.231 -2.509 8.732 1.00 2.42 C ATOM 688 SG CYS A 46 2.421 -1.179 9.108 1.00 2.25 S ATOM 0 H CYS A 46 0.784 -1.270 10.845 1.00 2.29 H new ATOM 0 HA CYS A 46 -0.774 -1.763 8.518 1.00 2.34 H new ATOM 0 HB2 CYS A 46 1.612 -3.446 9.139 1.00 2.42 H new ATOM 0 HB3 CYS A 46 1.172 -2.631 7.650 1.00 2.42 H new ATOM 693 N LEU A 47 -0.472 -4.207 10.728 1.00 2.97 N ATOM 694 CA LEU A 47 -1.041 -5.495 11.124 1.00 3.78 C ATOM 695 C LEU A 47 -2.524 -5.357 11.439 1.00 4.19 C ATOM 696 O LEU A 47 -3.346 -6.151 10.985 1.00 4.73 O ATOM 697 CB LEU A 47 -0.313 -6.066 12.343 1.00 4.40 C ATOM 698 CG LEU A 47 1.121 -6.526 12.092 1.00 4.55 C ATOM 699 CD1 LEU A 47 2.038 -5.330 11.911 1.00 4.85 C ATOM 700 CD2 LEU A 47 1.604 -7.402 13.238 1.00 5.05 C ATOM 0 H LEU A 47 0.213 -3.825 11.380 1.00 2.97 H new ATOM 0 HA LEU A 47 -0.916 -6.180 10.285 1.00 3.78 H new ATOM 0 HB2 LEU A 47 -0.302 -5.308 13.126 1.00 4.40 H new ATOM 0 HB3 LEU A 47 -0.886 -6.911 12.725 1.00 4.40 H new ATOM 0 HG LEU A 47 1.141 -7.115 11.175 1.00 4.55 H new ATOM 0 HD11 LEU A 47 3.056 -5.676 11.733 1.00 4.85 H new ATOM 0 HD12 LEU A 47 1.701 -4.739 11.059 1.00 4.85 H new ATOM 0 HD13 LEU A 47 2.016 -4.715 12.811 1.00 4.85 H new ATOM 0 HD21 LEU A 47 2.628 -7.722 13.045 1.00 5.05 H new ATOM 0 HD22 LEU A 47 1.571 -6.835 14.168 1.00 5.05 H new ATOM 0 HD23 LEU A 47 0.960 -8.277 13.323 1.00 5.05 H new ATOM 712 N SER A 48 -2.853 -4.340 12.223 1.00 4.20 N ATOM 713 CA SER A 48 -4.236 -4.085 12.609 1.00 4.87 C ATOM 714 C SER A 48 -5.100 -3.811 11.388 1.00 4.81 C ATOM 715 O SER A 48 -6.273 -4.181 11.344 1.00 5.48 O ATOM 716 CB SER A 48 -4.311 -2.906 13.581 1.00 5.23 C ATOM 717 OG SER A 48 -3.588 -3.177 14.769 1.00 5.85 O ATOM 0 H SER A 48 -2.180 -3.676 12.606 1.00 4.20 H new ATOM 0 HA SER A 48 -4.617 -4.977 13.106 1.00 4.87 H new ATOM 0 HB2 SER A 48 -3.910 -2.012 13.104 1.00 5.23 H new ATOM 0 HB3 SER A 48 -5.353 -2.698 13.825 1.00 5.23 H new ATOM 0 HG SER A 48 -2.645 -3.332 14.550 1.00 5.85 H new ATOM 723 N TRP A 49 -4.509 -3.161 10.399 1.00 4.23 N ATOM 724 CA TRP A 49 -5.217 -2.831 9.168 1.00 4.59 C ATOM 725 C TRP A 49 -5.562 -4.097 8.395 1.00 4.95 C ATOM 726 O TRP A 49 -6.670 -4.241 7.880 1.00 5.71 O ATOM 727 CB TRP A 49 -4.373 -1.900 8.296 1.00 4.34 C ATOM 728 CG TRP A 49 -5.079 -1.454 7.052 1.00 5.19 C ATOM 729 CD1 TRP A 49 -5.643 -0.231 6.823 1.00 5.74 C ATOM 730 CD2 TRP A 49 -5.301 -2.227 5.867 1.00 5.86 C ATOM 731 NE1 TRP A 49 -6.201 -0.197 5.568 1.00 6.60 N ATOM 732 CE2 TRP A 49 -6.004 -1.409 4.962 1.00 6.66 C ATOM 733 CE3 TRP A 49 -4.972 -3.530 5.483 1.00 6.10 C ATOM 734 CZ2 TRP A 49 -6.384 -1.854 3.698 1.00 7.52 C ATOM 735 CZ3 TRP A 49 -5.350 -3.970 4.228 1.00 7.03 C ATOM 736 CH2 TRP A 49 -6.048 -3.134 3.349 1.00 7.67 C ATOM 0 H TRP A 49 -3.538 -2.850 10.423 1.00 4.23 H new ATOM 0 HA TRP A 49 -6.142 -2.319 9.434 1.00 4.59 H new ATOM 0 HB2 TRP A 49 -4.090 -1.024 8.879 1.00 4.34 H new ATOM 0 HB3 TRP A 49 -3.450 -2.410 8.019 1.00 4.34 H new ATOM 0 HD1 TRP A 49 -5.649 0.589 7.526 1.00 5.74 H new ATOM 0 HE1 TRP A 49 -6.683 0.601 5.155 1.00 6.60 H new ATOM 0 HE3 TRP A 49 -4.432 -4.181 6.154 1.00 6.10 H new ATOM 0 HZ2 TRP A 49 -6.924 -1.212 3.018 1.00 7.52 H new ATOM 0 HZ3 TRP A 49 -5.103 -4.975 3.921 1.00 7.03 H new ATOM 0 HH2 TRP A 49 -6.327 -3.507 2.375 1.00 7.67 H new ATOM 747 N ALA A 50 -4.602 -5.013 8.317 1.00 4.62 N ATOM 748 CA ALA A 50 -4.802 -6.271 7.611 1.00 5.25 C ATOM 749 C ALA A 50 -5.900 -7.092 8.274 1.00 5.86 C ATOM 750 O ALA A 50 -6.696 -7.746 7.599 1.00 6.61 O ATOM 751 CB ALA A 50 -3.504 -7.061 7.561 1.00 5.08 C ATOM 0 H ALA A 50 -3.678 -4.906 8.735 1.00 4.62 H new ATOM 0 HA ALA A 50 -5.113 -6.047 6.591 1.00 5.25 H new ATOM 0 HB1 ALA A 50 -3.669 -7.999 7.030 1.00 5.08 H new ATOM 0 HB2 ALA A 50 -2.743 -6.479 7.041 1.00 5.08 H new ATOM 0 HB3 ALA A 50 -3.168 -7.273 8.576 1.00 5.08 H new ATOM 757 N LEU A 51 -5.938 -7.056 9.603 1.00 5.70 N ATOM 758 CA LEU A 51 -6.940 -7.797 10.358 1.00 6.44 C ATOM 759 C LEU A 51 -8.323 -7.192 10.160 1.00 6.99 C ATOM 760 O LEU A 51 -9.329 -7.902 10.139 1.00 7.73 O ATOM 761 CB LEU A 51 -6.583 -7.814 11.846 1.00 6.49 C ATOM 762 CG LEU A 51 -5.272 -8.524 12.189 1.00 6.39 C ATOM 763 CD1 LEU A 51 -5.019 -8.481 13.688 1.00 6.17 C ATOM 764 CD2 LEU A 51 -5.300 -9.962 11.692 1.00 6.43 C ATOM 0 H LEU A 51 -5.286 -6.522 10.178 1.00 5.70 H new ATOM 0 HA LEU A 51 -6.954 -8.822 9.987 1.00 6.44 H new ATOM 0 HB2 LEU A 51 -6.525 -6.785 12.202 1.00 6.49 H new ATOM 0 HB3 LEU A 51 -7.393 -8.296 12.393 1.00 6.49 H new ATOM 0 HG LEU A 51 -4.456 -8.003 11.688 1.00 6.39 H new ATOM 0 HD11 LEU A 51 -4.082 -8.991 13.914 1.00 6.17 H new ATOM 0 HD12 LEU A 51 -4.956 -7.444 14.017 1.00 6.17 H new ATOM 0 HD13 LEU A 51 -5.837 -8.978 14.209 1.00 6.17 H new ATOM 0 HD21 LEU A 51 -4.360 -10.453 11.944 1.00 6.43 H new ATOM 0 HD22 LEU A 51 -6.125 -10.494 12.165 1.00 6.43 H new ATOM 0 HD23 LEU A 51 -5.435 -9.971 10.610 1.00 6.43 H new ATOM 776 N ASN A 52 -8.361 -5.877 10.016 1.00 6.71 N ATOM 777 CA ASN A 52 -9.615 -5.161 9.818 1.00 7.39 C ATOM 778 C ASN A 52 -10.179 -5.432 8.429 1.00 7.94 C ATOM 779 O ASN A 52 -11.392 -5.410 8.221 1.00 8.70 O ATOM 780 CB ASN A 52 -9.410 -3.657 10.013 1.00 7.10 C ATOM 781 CG ASN A 52 -8.873 -3.309 11.391 1.00 7.03 C ATOM 782 OD1 ASN A 52 -8.081 -2.377 11.541 1.00 7.08 O ATOM 783 ND2 ASN A 52 -9.306 -4.047 12.410 1.00 7.21 N ATOM 0 H ASN A 52 -7.534 -5.280 10.032 1.00 6.71 H new ATOM 0 HA ASN A 52 -10.329 -5.520 10.560 1.00 7.39 H new ATOM 0 HB2 ASN A 52 -8.719 -3.288 9.255 1.00 7.10 H new ATOM 0 HB3 ASN A 52 -10.358 -3.143 9.857 1.00 7.10 H new ATOM 0 HD21 ASN A 52 -8.982 -3.849 13.357 1.00 7.21 H new ATOM 0 HD22 ASN A 52 -9.962 -4.810 12.244 1.00 7.21 H new ATOM 790 N THR A 53 -9.287 -5.687 7.482 1.00 7.71 N ATOM 791 CA THR A 53 -9.684 -5.963 6.106 1.00 8.40 C ATOM 792 C THR A 53 -9.574 -7.450 5.781 1.00 8.70 C ATOM 793 O THR A 53 -9.913 -7.882 4.679 1.00 9.31 O ATOM 794 CB THR A 53 -8.819 -5.164 5.114 1.00 8.44 C ATOM 795 OG1 THR A 53 -7.450 -5.592 5.182 1.00 7.93 O ATOM 796 CG2 THR A 53 -8.898 -3.683 5.430 1.00 8.38 C ATOM 0 H THR A 53 -8.280 -5.709 7.641 1.00 7.71 H new ATOM 0 HA THR A 53 -10.725 -5.657 6.007 1.00 8.40 H new ATOM 0 HB THR A 53 -9.198 -5.342 4.108 1.00 8.44 H new ATOM 0 HG1 THR A 53 -6.868 -4.811 5.289 1.00 7.93 H new ATOM 0 HG21 THR A 53 -8.283 -3.127 4.723 1.00 8.38 H new ATOM 0 HG22 THR A 53 -9.933 -3.349 5.352 1.00 8.38 H new ATOM 0 HG23 THR A 53 -8.535 -3.507 6.443 1.00 8.38 H new ATOM 804 N GLY A 54 -9.099 -8.226 6.748 1.00 8.39 N ATOM 805 CA GLY A 54 -8.956 -9.657 6.551 1.00 8.75 C ATOM 806 C GLY A 54 -7.951 -10.000 5.467 1.00 8.83 C ATOM 807 O GLY A 54 -8.099 -11.005 4.773 1.00 9.34 O ATOM 0 H GLY A 54 -8.810 -7.890 7.666 1.00 8.39 H new ATOM 0 HA2 GLY A 54 -8.646 -10.120 7.488 1.00 8.75 H new ATOM 0 HA3 GLY A 54 -9.925 -10.083 6.291 1.00 8.75 H new ATOM 811 N GLN A 55 -6.928 -9.165 5.323 1.00 8.43 N ATOM 812 CA GLN A 55 -5.896 -9.391 4.317 1.00 8.55 C ATOM 813 C GLN A 55 -4.705 -10.132 4.916 1.00 7.96 C ATOM 814 O GLN A 55 -4.322 -9.891 6.060 1.00 7.58 O ATOM 815 CB GLN A 55 -5.436 -8.060 3.718 1.00 8.86 C ATOM 816 CG GLN A 55 -6.509 -7.355 2.904 1.00 9.52 C ATOM 817 CD GLN A 55 -6.962 -8.167 1.707 1.00 10.46 C ATOM 818 OE1 GLN A 55 -7.897 -8.962 1.800 1.00 10.94 O ATOM 819 NE2 GLN A 55 -6.298 -7.972 0.575 1.00 10.88 N ATOM 0 H GLN A 55 -6.791 -8.327 5.889 1.00 8.43 H new ATOM 0 HA GLN A 55 -6.324 -10.008 3.526 1.00 8.55 H new ATOM 0 HB2 GLN A 55 -5.112 -7.401 4.524 1.00 8.86 H new ATOM 0 HB3 GLN A 55 -4.568 -8.238 3.083 1.00 8.86 H new ATOM 0 HG2 GLN A 55 -7.367 -7.148 3.543 1.00 9.52 H new ATOM 0 HG3 GLN A 55 -6.127 -6.393 2.562 1.00 9.52 H new ATOM 0 HE21 GLN A 55 -5.529 -7.303 0.544 1.00 10.88 H new ATOM 0 HE22 GLN A 55 -6.556 -8.492 -0.264 1.00 10.88 H new ATOM 828 N ASP A 56 -4.125 -11.037 4.134 1.00 7.99 N ATOM 829 CA ASP A 56 -2.978 -11.816 4.587 1.00 7.51 C ATOM 830 C ASP A 56 -1.736 -10.938 4.704 1.00 7.22 C ATOM 831 O ASP A 56 -1.490 -10.077 3.860 1.00 7.41 O ATOM 832 CB ASP A 56 -2.710 -12.975 3.625 1.00 7.78 C ATOM 833 CG ASP A 56 -3.890 -13.919 3.513 1.00 8.18 C ATOM 834 OD1 ASP A 56 -3.954 -14.885 4.303 1.00 8.69 O ATOM 835 OD2 ASP A 56 -4.752 -13.693 2.639 1.00 8.18 O1- ATOM 0 H ASP A 56 -4.430 -11.249 3.184 1.00 7.99 H new ATOM 0 HA ASP A 56 -3.210 -12.218 5.573 1.00 7.51 H new ATOM 0 HB2 ASP A 56 -2.472 -12.577 2.639 1.00 7.78 H new ATOM 0 HB3 ASP A 56 -1.835 -13.530 3.964 1.00 7.78 H new ATOM 840 N SER A 57 -0.956 -11.165 5.757 1.00 6.95 N ATOM 841 CA SER A 57 0.261 -10.395 5.985 1.00 6.82 C ATOM 842 C SER A 57 1.253 -11.186 6.832 1.00 6.34 C ATOM 843 O SER A 57 0.927 -12.251 7.355 1.00 6.22 O ATOM 844 CB SER A 57 -0.070 -9.069 6.672 1.00 7.25 C ATOM 845 OG SER A 57 -0.945 -8.287 5.877 1.00 7.82 O ATOM 0 H SER A 57 -1.145 -11.875 6.464 1.00 6.95 H new ATOM 0 HA SER A 57 0.718 -10.190 5.017 1.00 6.82 H new ATOM 0 HB2 SER A 57 -0.530 -9.263 7.641 1.00 7.25 H new ATOM 0 HB3 SER A 57 0.849 -8.514 6.860 1.00 7.25 H new ATOM 0 HG SER A 57 -0.894 -7.350 6.160 1.00 7.82 H new ATOM 851 N GLY A 58 2.466 -10.657 6.962 1.00 6.22 N ATOM 852 CA GLY A 58 3.486 -11.327 7.746 1.00 5.88 C ATOM 853 C GLY A 58 4.521 -10.363 8.293 1.00 5.94 C ATOM 854 O GLY A 58 4.387 -9.867 9.411 1.00 5.81 O ATOM 0 H GLY A 58 2.760 -9.777 6.538 1.00 6.22 H new ATOM 0 HA2 GLY A 58 3.014 -11.857 8.573 1.00 5.88 H new ATOM 0 HA3 GLY A 58 3.982 -12.076 7.128 1.00 5.88 H new ATOM 858 N VAL A 59 5.557 -10.099 7.504 1.00 6.39 N ATOM 859 CA VAL A 59 6.619 -9.189 7.914 1.00 6.72 C ATOM 860 C VAL A 59 6.231 -7.738 7.642 1.00 5.91 C ATOM 861 O VAL A 59 6.654 -6.828 8.355 1.00 6.11 O ATOM 862 CB VAL A 59 7.940 -9.502 7.186 1.00 7.80 C ATOM 863 CG1 VAL A 59 9.064 -8.618 7.707 1.00 8.32 C ATOM 864 CG2 VAL A 59 8.296 -10.974 7.338 1.00 8.69 C ATOM 0 H VAL A 59 5.683 -10.503 6.576 1.00 6.39 H new ATOM 0 HA VAL A 59 6.763 -9.330 8.985 1.00 6.72 H new ATOM 0 HB VAL A 59 7.807 -9.290 6.125 1.00 7.80 H new ATOM 0 HG11 VAL A 59 9.988 -8.855 7.180 1.00 8.32 H new ATOM 0 HG12 VAL A 59 8.810 -7.571 7.541 1.00 8.32 H new ATOM 0 HG13 VAL A 59 9.200 -8.794 8.774 1.00 8.32 H new ATOM 0 HG21 VAL A 59 9.232 -11.178 6.818 1.00 8.69 H new ATOM 0 HG22 VAL A 59 8.409 -11.214 8.395 1.00 8.69 H new ATOM 0 HG23 VAL A 59 7.502 -11.586 6.910 1.00 8.69 H new ATOM 874 N TRP A 60 5.424 -7.531 6.607 1.00 5.23 N ATOM 875 CA TRP A 60 4.978 -6.192 6.239 1.00 4.68 C ATOM 876 C TRP A 60 3.462 -6.147 6.087 1.00 3.77 C ATOM 877 O TRP A 60 2.780 -7.155 6.269 1.00 3.70 O ATOM 878 CB TRP A 60 5.647 -5.749 4.937 1.00 5.13 C ATOM 879 CG TRP A 60 5.361 -6.659 3.783 1.00 6.01 C ATOM 880 CD1 TRP A 60 4.261 -6.637 2.974 1.00 6.56 C ATOM 881 CD2 TRP A 60 6.188 -7.728 3.308 1.00 6.74 C ATOM 882 NE1 TRP A 60 4.353 -7.627 2.025 1.00 7.52 N ATOM 883 CE2 TRP A 60 5.527 -8.310 2.209 1.00 7.62 C ATOM 884 CE3 TRP A 60 7.422 -8.249 3.706 1.00 6.96 C ATOM 885 CZ2 TRP A 60 6.060 -9.386 1.505 1.00 8.57 C ATOM 886 CZ3 TRP A 60 7.950 -9.318 3.004 1.00 7.95 C ATOM 887 CH2 TRP A 60 7.270 -9.875 1.914 1.00 8.69 C ATOM 0 H TRP A 60 5.065 -8.274 6.008 1.00 5.23 H new ATOM 0 HA TRP A 60 5.265 -5.508 7.037 1.00 4.68 H new ATOM 0 HB2 TRP A 60 5.311 -4.742 4.689 1.00 5.13 H new ATOM 0 HB3 TRP A 60 6.725 -5.696 5.090 1.00 5.13 H new ATOM 0 HD1 TRP A 60 3.439 -5.943 3.066 1.00 6.56 H new ATOM 0 HE1 TRP A 60 3.661 -7.822 1.302 1.00 7.52 H new ATOM 0 HE3 TRP A 60 7.953 -7.825 4.545 1.00 6.96 H new ATOM 0 HZ2 TRP A 60 5.537 -9.819 0.666 1.00 8.57 H new ATOM 0 HZ3 TRP A 60 8.903 -9.730 3.302 1.00 7.95 H new ATOM 0 HH2 TRP A 60 7.710 -10.708 1.385 1.00 8.69 H new ATOM 898 N GLY A 61 2.940 -4.972 5.752 1.00 3.53 N ATOM 899 CA GLY A 61 1.507 -4.819 5.580 1.00 3.00 C ATOM 900 C GLY A 61 1.107 -3.387 5.287 1.00 2.29 C ATOM 901 O GLY A 61 1.937 -2.574 4.882 1.00 2.56 O ATOM 0 H GLY A 61 3.483 -4.123 5.597 1.00 3.53 H new ATOM 0 HA2 GLY A 61 1.172 -5.460 4.765 1.00 3.00 H new ATOM 0 HA3 GLY A 61 0.998 -5.158 6.482 1.00 3.00 H new ATOM 905 N GLY A 62 -0.170 -3.078 5.490 1.00 2.03 N ATOM 906 CA GLY A 62 -0.657 -1.735 5.241 1.00 1.67 C ATOM 907 C GLY A 62 -0.906 -1.472 3.769 1.00 1.78 C ATOM 908 O GLY A 62 -0.657 -0.372 3.277 1.00 2.57 O ATOM 0 H GLY A 62 -0.876 -3.735 5.823 1.00 2.03 H new ATOM 0 HA2 GLY A 62 -1.582 -1.578 5.796 1.00 1.67 H new ATOM 0 HA3 GLY A 62 0.068 -1.013 5.618 1.00 1.67 H new ATOM 912 N MET A 63 -1.398 -2.486 3.064 1.00 1.47 N ATOM 913 CA MET A 63 -1.681 -2.360 1.637 1.00 1.74 C ATOM 914 C MET A 63 -3.161 -2.620 1.356 1.00 1.64 C ATOM 915 O MET A 63 -3.754 -3.549 1.904 1.00 1.80 O ATOM 916 CB MET A 63 -0.798 -3.335 0.854 1.00 2.36 C ATOM 917 CG MET A 63 -1.075 -3.366 -0.638 1.00 3.35 C ATOM 918 SD MET A 63 -2.200 -4.695 -1.107 1.00 4.59 S ATOM 919 CE MET A 63 -1.349 -6.122 -0.434 1.00 5.21 C ATOM 0 H MET A 63 -1.609 -3.404 3.456 1.00 1.47 H new ATOM 0 HA MET A 63 -1.456 -1.343 1.316 1.00 1.74 H new ATOM 0 HB2 MET A 63 0.247 -3.069 1.013 1.00 2.36 H new ATOM 0 HB3 MET A 63 -0.936 -4.338 1.259 1.00 2.36 H new ATOM 0 HG2 MET A 63 -1.500 -2.410 -0.945 1.00 3.35 H new ATOM 0 HG3 MET A 63 -0.134 -3.484 -1.176 1.00 3.35 H new ATOM 0 HE1 MET A 63 -1.285 -6.900 -1.195 1.00 5.21 H new ATOM 0 HE2 MET A 63 -0.344 -5.834 -0.125 1.00 5.21 H new ATOM 0 HE3 MET A 63 -1.899 -6.501 0.427 1.00 5.21 H new ATOM 929 N SER A 64 -3.752 -1.792 0.496 1.00 2.06 N ATOM 930 CA SER A 64 -5.157 -1.909 0.150 1.00 2.41 C ATOM 931 C SER A 64 -5.394 -2.941 -0.945 1.00 2.12 C ATOM 932 O SER A 64 -4.527 -3.209 -1.780 1.00 1.74 O ATOM 933 CB SER A 64 -5.704 -0.551 -0.294 1.00 3.08 C ATOM 934 OG SER A 64 -5.056 -0.100 -1.470 1.00 3.03 O ATOM 0 H SER A 64 -3.269 -1.027 0.025 1.00 2.06 H new ATOM 0 HA SER A 64 -5.684 -2.246 1.043 1.00 2.41 H new ATOM 0 HB2 SER A 64 -6.776 -0.628 -0.473 1.00 3.08 H new ATOM 0 HB3 SER A 64 -5.566 0.179 0.504 1.00 3.08 H new ATOM 0 HG SER A 64 -4.968 0.876 -1.441 1.00 3.03 H new ATOM 940 N GLU A 65 -6.595 -3.493 -0.941 1.00 2.58 N ATOM 941 CA GLU A 65 -6.989 -4.486 -1.933 1.00 2.63 C ATOM 942 C GLU A 65 -6.850 -3.904 -3.333 1.00 2.32 C ATOM 943 O GLU A 65 -6.465 -4.597 -4.276 1.00 2.22 O ATOM 944 CB GLU A 65 -8.431 -4.940 -1.692 1.00 3.25 C ATOM 945 CG GLU A 65 -8.650 -5.570 -0.326 1.00 3.84 C ATOM 946 CD GLU A 65 -10.085 -6.008 -0.111 1.00 4.32 C ATOM 947 OE1 GLU A 65 -10.886 -5.193 0.391 1.00 4.57 O ATOM 948 OE2 GLU A 65 -10.407 -7.168 -0.445 1.00 4.81 O1- ATOM 0 H GLU A 65 -7.320 -3.271 -0.259 1.00 2.58 H new ATOM 0 HA GLU A 65 -6.334 -5.352 -1.841 1.00 2.63 H new ATOM 0 HB2 GLU A 65 -9.096 -4.083 -1.798 1.00 3.25 H new ATOM 0 HB3 GLU A 65 -8.711 -5.658 -2.463 1.00 3.25 H new ATOM 0 HG2 GLU A 65 -7.991 -6.431 -0.217 1.00 3.84 H new ATOM 0 HG3 GLU A 65 -8.372 -4.855 0.449 1.00 3.84 H new ATOM 955 N ASP A 66 -7.163 -2.615 -3.455 1.00 2.33 N ATOM 956 CA ASP A 66 -7.055 -1.926 -4.731 1.00 2.18 C ATOM 957 C ASP A 66 -5.607 -1.929 -5.189 1.00 1.80 C ATOM 958 O ASP A 66 -5.314 -1.995 -6.382 1.00 1.73 O ATOM 959 CB ASP A 66 -7.571 -0.490 -4.612 1.00 2.47 C ATOM 960 CG ASP A 66 -9.044 -0.435 -4.258 1.00 2.95 C ATOM 961 OD1 ASP A 66 -9.362 -0.313 -3.057 1.00 3.41 O ATOM 962 OD2 ASP A 66 -9.879 -0.513 -5.184 1.00 3.23 O1- ATOM 0 H ASP A 66 -7.492 -2.032 -2.686 1.00 2.33 H new ATOM 0 HA ASP A 66 -7.666 -2.447 -5.468 1.00 2.18 H new ATOM 0 HB2 ASP A 66 -6.997 0.038 -3.851 1.00 2.47 H new ATOM 0 HB3 ASP A 66 -7.406 0.032 -5.555 1.00 2.47 H new ATOM 967 N GLU A 67 -4.707 -1.857 -4.219 1.00 1.65 N ATOM 968 CA GLU A 67 -3.280 -1.877 -4.494 1.00 1.46 C ATOM 969 C GLU A 67 -2.904 -3.216 -5.110 1.00 1.50 C ATOM 970 O GLU A 67 -2.093 -3.284 -6.033 1.00 1.58 O ATOM 971 CB GLU A 67 -2.485 -1.647 -3.206 1.00 1.46 C ATOM 972 CG GLU A 67 -0.995 -1.423 -3.429 1.00 1.92 C ATOM 973 CD GLU A 67 -0.303 -2.621 -4.048 1.00 2.66 C ATOM 974 OE1 GLU A 67 -0.191 -3.661 -3.366 1.00 3.17 O ATOM 975 OE2 GLU A 67 0.129 -2.519 -5.215 1.00 3.32 O1- ATOM 0 H GLU A 67 -4.943 -1.784 -3.229 1.00 1.65 H new ATOM 0 HA GLU A 67 -3.039 -1.076 -5.193 1.00 1.46 H new ATOM 0 HB2 GLU A 67 -2.898 -0.783 -2.686 1.00 1.46 H new ATOM 0 HB3 GLU A 67 -2.618 -2.507 -2.550 1.00 1.46 H new ATOM 0 HG2 GLU A 67 -0.856 -0.556 -4.075 1.00 1.92 H new ATOM 0 HG3 GLU A 67 -0.521 -1.189 -2.475 1.00 1.92 H new ATOM 982 N ARG A 68 -3.506 -4.283 -4.590 1.00 1.69 N ATOM 983 CA ARG A 68 -3.244 -5.624 -5.099 1.00 1.98 C ATOM 984 C ARG A 68 -3.650 -5.715 -6.566 1.00 2.02 C ATOM 985 O ARG A 68 -2.922 -6.266 -7.394 1.00 2.19 O ATOM 986 CB ARG A 68 -4.006 -6.665 -4.277 1.00 2.33 C ATOM 987 CG ARG A 68 -3.738 -8.098 -4.708 1.00 2.67 C ATOM 988 CD ARG A 68 -2.270 -8.460 -4.557 1.00 3.03 C ATOM 989 NE ARG A 68 -2.007 -9.848 -4.926 1.00 3.92 N ATOM 990 CZ ARG A 68 -0.810 -10.425 -4.839 1.00 4.62 C ATOM 991 NH1 ARG A 68 0.235 -9.737 -4.398 1.00 4.63 N1+ ATOM 992 NH2 ARG A 68 -0.659 -11.694 -5.194 1.00 5.64 N ATOM 0 H ARG A 68 -4.175 -4.244 -3.821 1.00 1.69 H new ATOM 0 HA ARG A 68 -2.176 -5.827 -5.014 1.00 1.98 H new ATOM 0 HB2 ARG A 68 -3.736 -6.554 -3.227 1.00 2.33 H new ATOM 0 HB3 ARG A 68 -5.075 -6.465 -4.355 1.00 2.33 H new ATOM 0 HG2 ARG A 68 -4.345 -8.778 -4.110 1.00 2.67 H new ATOM 0 HG3 ARG A 68 -4.041 -8.229 -5.747 1.00 2.67 H new ATOM 0 HD2 ARG A 68 -1.668 -7.799 -5.180 1.00 3.03 H new ATOM 0 HD3 ARG A 68 -1.960 -8.294 -3.525 1.00 3.03 H new ATOM 0 HE ARG A 68 -2.786 -10.409 -5.271 1.00 3.92 H new ATOM 0 HH11 ARG A 68 0.124 -8.761 -4.123 1.00 4.63 H new ATOM 0 HH12 ARG A 68 1.150 -10.184 -4.333 1.00 4.63 H new ATOM 0 HH21 ARG A 68 -1.459 -12.227 -5.533 1.00 5.64 H new ATOM 0 HH22 ARG A 68 0.258 -12.137 -5.128 1.00 5.64 H new ATOM 1006 N ARG A 69 -4.819 -5.163 -6.880 1.00 1.95 N ATOM 1007 CA ARG A 69 -5.321 -5.164 -8.249 1.00 2.02 C ATOM 1008 C ARG A 69 -4.416 -4.321 -9.139 1.00 1.88 C ATOM 1009 O ARG A 69 -4.165 -4.663 -10.294 1.00 2.03 O ATOM 1010 CB ARG A 69 -6.754 -4.629 -8.297 1.00 2.06 C ATOM 1011 CG ARG A 69 -7.737 -5.450 -7.479 1.00 2.39 C ATOM 1012 CD ARG A 69 -9.172 -5.018 -7.732 1.00 2.79 C ATOM 1013 NE ARG A 69 -9.377 -3.601 -7.445 1.00 3.21 N ATOM 1014 CZ ARG A 69 -10.522 -2.957 -7.666 1.00 3.74 C ATOM 1015 NH1 ARG A 69 -11.564 -3.601 -8.176 1.00 3.98 N1+ ATOM 1016 NH2 ARG A 69 -10.623 -1.667 -7.377 1.00 4.43 N ATOM 0 H ARG A 69 -5.435 -4.710 -6.205 1.00 1.95 H new ATOM 0 HA ARG A 69 -5.323 -6.190 -8.616 1.00 2.02 H new ATOM 0 HB2 ARG A 69 -6.762 -3.601 -7.934 1.00 2.06 H new ATOM 0 HB3 ARG A 69 -7.089 -4.604 -9.334 1.00 2.06 H new ATOM 0 HG2 ARG A 69 -7.625 -6.506 -7.727 1.00 2.39 H new ATOM 0 HG3 ARG A 69 -7.506 -5.345 -6.419 1.00 2.39 H new ATOM 0 HD2 ARG A 69 -9.433 -5.219 -8.771 1.00 2.79 H new ATOM 0 HD3 ARG A 69 -9.844 -5.614 -7.114 1.00 2.79 H new ATOM 0 HE ARG A 69 -8.598 -3.073 -7.052 1.00 3.21 H new ATOM 0 HH11 ARG A 69 -11.490 -4.593 -8.400 1.00 3.98 H new ATOM 0 HH12 ARG A 69 -12.439 -3.104 -8.344 1.00 3.98 H new ATOM 0 HH21 ARG A 69 -9.824 -1.168 -6.986 1.00 4.43 H new ATOM 0 HH22 ARG A 69 -11.500 -1.174 -7.546 1.00 4.43 H new ATOM 1030 N ALA A 70 -3.926 -3.216 -8.585 1.00 1.68 N ATOM 1031 CA ALA A 70 -3.041 -2.315 -9.312 1.00 1.64 C ATOM 1032 C ALA A 70 -1.778 -3.039 -9.756 1.00 1.79 C ATOM 1033 O ALA A 70 -1.256 -2.801 -10.846 1.00 1.95 O ATOM 1034 CB ALA A 70 -2.685 -1.129 -8.437 1.00 1.49 C ATOM 0 H ALA A 70 -4.129 -2.923 -7.629 1.00 1.68 H new ATOM 0 HA ALA A 70 -3.560 -1.961 -10.203 1.00 1.64 H new ATOM 0 HB1 ALA A 70 -2.023 -0.458 -8.985 1.00 1.49 H new ATOM 0 HB2 ALA A 70 -3.594 -0.595 -8.160 1.00 1.49 H new ATOM 0 HB3 ALA A 70 -2.181 -1.480 -7.536 1.00 1.49 H new ATOM 1040 N LEU A 71 -1.300 -3.927 -8.899 1.00 1.82 N ATOM 1041 CA LEU A 71 -0.100 -4.705 -9.185 1.00 2.05 C ATOM 1042 C LEU A 71 -0.378 -5.723 -10.285 1.00 2.34 C ATOM 1043 O LEU A 71 0.426 -5.900 -11.201 1.00 2.55 O ATOM 1044 CB LEU A 71 0.389 -5.420 -7.922 1.00 2.08 C ATOM 1045 CG LEU A 71 1.690 -6.213 -8.080 1.00 2.34 C ATOM 1046 CD1 LEU A 71 2.328 -6.464 -6.724 1.00 3.12 C ATOM 1047 CD2 LEU A 71 1.435 -7.532 -8.795 1.00 2.12 C ATOM 0 H LEU A 71 -1.726 -4.129 -7.994 1.00 1.82 H new ATOM 0 HA LEU A 71 0.679 -4.022 -9.525 1.00 2.05 H new ATOM 0 HB2 LEU A 71 0.528 -4.678 -7.136 1.00 2.08 H new ATOM 0 HB3 LEU A 71 -0.393 -6.100 -7.584 1.00 2.08 H new ATOM 0 HG LEU A 71 2.377 -5.621 -8.685 1.00 2.34 H new ATOM 0 HD11 LEU A 71 3.251 -7.029 -6.855 1.00 3.12 H new ATOM 0 HD12 LEU A 71 2.551 -5.511 -6.245 1.00 3.12 H new ATOM 0 HD13 LEU A 71 1.641 -7.033 -6.098 1.00 3.12 H new ATOM 0 HD21 LEU A 71 2.373 -8.078 -8.896 1.00 2.12 H new ATOM 0 HD22 LEU A 71 0.728 -8.128 -8.218 1.00 2.12 H new ATOM 0 HD23 LEU A 71 1.021 -7.336 -9.784 1.00 2.12 H new ATOM 1059 N LYS A 72 -1.529 -6.385 -10.193 1.00 2.40 N ATOM 1060 CA LYS A 72 -1.912 -7.385 -11.183 1.00 2.71 C ATOM 1061 C LYS A 72 -2.070 -6.748 -12.554 1.00 2.70 C ATOM 1062 O LYS A 72 -1.781 -7.365 -13.579 1.00 2.97 O ATOM 1063 CB LYS A 72 -3.213 -8.076 -10.769 1.00 2.82 C ATOM 1064 CG LYS A 72 -3.104 -8.850 -9.467 1.00 2.97 C ATOM 1065 CD LYS A 72 -2.059 -9.949 -9.558 1.00 3.44 C ATOM 1066 CE LYS A 72 -1.956 -10.731 -8.258 1.00 4.03 C ATOM 1067 NZ LYS A 72 -0.937 -11.814 -8.342 1.00 5.17 N1+ ATOM 0 H LYS A 72 -2.209 -6.247 -9.446 1.00 2.40 H new ATOM 0 HA LYS A 72 -1.121 -8.133 -11.237 1.00 2.71 H new ATOM 0 HB2 LYS A 72 -3.998 -7.326 -10.671 1.00 2.82 H new ATOM 0 HB3 LYS A 72 -3.521 -8.757 -11.562 1.00 2.82 H new ATOM 0 HG2 LYS A 72 -2.846 -8.167 -8.657 1.00 2.97 H new ATOM 0 HG3 LYS A 72 -4.072 -9.286 -9.220 1.00 2.97 H new ATOM 0 HD2 LYS A 72 -2.313 -10.627 -10.372 1.00 3.44 H new ATOM 0 HD3 LYS A 72 -1.090 -9.512 -9.798 1.00 3.44 H new ATOM 0 HE2 LYS A 72 -1.698 -10.052 -7.445 1.00 4.03 H new ATOM 0 HE3 LYS A 72 -2.927 -11.164 -8.016 1.00 4.03 H new ATOM 0 HZ1 LYS A 72 -1.089 -12.494 -7.570 1.00 5.17 H new ATOM 0 HZ2 LYS A 72 -1.024 -12.302 -9.256 1.00 5.17 H new ATOM 0 HZ3 LYS A 72 0.015 -11.403 -8.258 1.00 5.17 H new ATOM 1081 N ARG A 73 -2.531 -5.507 -12.561 1.00 2.43 N ATOM 1082 CA ARG A 73 -2.721 -4.767 -13.801 1.00 2.46 C ATOM 1083 C ARG A 73 -1.375 -4.385 -14.405 1.00 2.55 C ATOM 1084 O ARG A 73 -1.217 -4.343 -15.625 1.00 2.75 O ATOM 1085 CB ARG A 73 -3.563 -3.514 -13.555 1.00 2.26 C ATOM 1086 CG ARG A 73 -5.012 -3.815 -13.205 1.00 2.46 C ATOM 1087 CD ARG A 73 -5.796 -2.540 -12.934 1.00 2.75 C ATOM 1088 NE ARG A 73 -7.196 -2.815 -12.618 1.00 2.78 N ATOM 1089 CZ ARG A 73 -8.160 -2.915 -13.532 1.00 3.40 C ATOM 1090 NH1 ARG A 73 -7.881 -2.782 -14.823 1.00 3.94 N1+ ATOM 1091 NH2 ARG A 73 -9.408 -3.153 -13.152 1.00 3.93 N ATOM 0 H ARG A 73 -2.782 -4.989 -11.719 1.00 2.43 H new ATOM 0 HA ARG A 73 -3.250 -5.409 -14.505 1.00 2.46 H new ATOM 0 HB2 ARG A 73 -3.114 -2.938 -12.746 1.00 2.26 H new ATOM 0 HB3 ARG A 73 -3.536 -2.887 -14.446 1.00 2.26 H new ATOM 0 HG2 ARG A 73 -5.479 -4.363 -14.023 1.00 2.46 H new ATOM 0 HG3 ARG A 73 -5.049 -4.460 -12.327 1.00 2.46 H new ATOM 0 HD2 ARG A 73 -5.336 -2.001 -12.106 1.00 2.75 H new ATOM 0 HD3 ARG A 73 -5.742 -1.889 -13.807 1.00 2.75 H new ATOM 0 HE ARG A 73 -7.451 -2.938 -11.638 1.00 2.78 H new ATOM 0 HH11 ARG A 73 -6.923 -2.602 -15.122 1.00 3.94 H new ATOM 0 HH12 ARG A 73 -8.625 -2.860 -15.516 1.00 3.94 H new ATOM 0 HH21 ARG A 73 -9.628 -3.259 -12.162 1.00 3.93 H new ATOM 0 HH22 ARG A 73 -10.148 -3.230 -13.850 1.00 3.93 H new ATOM 1105 N ARG A 74 -0.405 -4.107 -13.537 1.00 2.47 N ATOM 1106 CA ARG A 74 0.932 -3.733 -13.978 1.00 2.62 C ATOM 1107 C ARG A 74 1.604 -4.900 -14.696 1.00 2.91 C ATOM 1108 O ARG A 74 2.232 -4.726 -15.740 1.00 3.11 O ATOM 1109 CB ARG A 74 1.781 -3.302 -12.779 1.00 2.56 C ATOM 1110 CG ARG A 74 2.882 -2.311 -13.128 1.00 2.63 C ATOM 1111 CD ARG A 74 3.826 -2.865 -14.183 1.00 3.24 C ATOM 1112 NE ARG A 74 4.348 -4.180 -13.816 1.00 3.74 N ATOM 1113 CZ ARG A 74 5.121 -4.917 -14.609 1.00 4.48 C ATOM 1114 NH1 ARG A 74 5.466 -4.474 -15.812 1.00 4.89 N1+ ATOM 1115 NH2 ARG A 74 5.553 -6.101 -14.198 1.00 5.14 N ATOM 0 H ARG A 74 -0.522 -4.134 -12.524 1.00 2.47 H new ATOM 0 HA ARG A 74 0.845 -2.898 -14.673 1.00 2.62 H new ATOM 0 HB2 ARG A 74 1.130 -2.857 -12.027 1.00 2.56 H new ATOM 0 HB3 ARG A 74 2.231 -4.186 -12.328 1.00 2.56 H new ATOM 0 HG2 ARG A 74 2.436 -1.385 -13.490 1.00 2.63 H new ATOM 0 HG3 ARG A 74 3.447 -2.063 -12.229 1.00 2.63 H new ATOM 0 HD2 ARG A 74 3.302 -2.936 -15.136 1.00 3.24 H new ATOM 0 HD3 ARG A 74 4.656 -2.173 -14.326 1.00 3.24 H new ATOM 0 HE ARG A 74 4.105 -4.554 -12.899 1.00 3.74 H new ATOM 0 HH11 ARG A 74 5.138 -3.563 -16.133 1.00 4.89 H new ATOM 0 HH12 ARG A 74 6.059 -5.044 -16.415 1.00 4.89 H new ATOM 0 HH21 ARG A 74 5.293 -6.446 -13.274 1.00 5.14 H new ATOM 0 HH22 ARG A 74 6.146 -6.667 -14.806 1.00 5.14 H new ATOM 1129 N ASN A 75 1.459 -6.094 -14.130 1.00 2.97 N ATOM 1130 CA ASN A 75 2.050 -7.293 -14.713 1.00 3.31 C ATOM 1131 C ASN A 75 1.307 -7.705 -15.980 1.00 3.49 C ATOM 1132 O ASN A 75 1.910 -8.205 -16.930 1.00 3.76 O ATOM 1133 CB ASN A 75 2.031 -8.440 -13.701 1.00 3.37 C ATOM 1134 CG ASN A 75 2.900 -8.158 -12.492 1.00 3.32 C ATOM 1135 OD1 ASN A 75 3.079 -7.006 -12.097 1.00 3.40 O ATOM 1136 ND2 ASN A 75 3.446 -9.212 -11.896 1.00 3.55 N ATOM 0 H ASN A 75 0.938 -6.257 -13.269 1.00 2.97 H new ATOM 0 HA ASN A 75 3.083 -7.067 -14.977 1.00 3.31 H new ATOM 0 HB2 ASN A 75 1.006 -8.616 -13.375 1.00 3.37 H new ATOM 0 HB3 ASN A 75 2.373 -9.354 -14.186 1.00 3.37 H new ATOM 0 HD21 ASN A 75 4.040 -9.084 -11.077 1.00 3.55 H new ATOM 0 HD22 ASN A 75 3.271 -10.150 -12.257 1.00 3.55 H new ATOM 1143 N ALA A 76 -0.005 -7.493 -15.986 1.00 3.38 N ATOM 1144 CA ALA A 76 -0.830 -7.843 -17.136 1.00 3.59 C ATOM 1145 C ALA A 76 -0.970 -6.661 -18.090 1.00 4.38 C ATOM 1146 O ALA A 76 -0.129 -6.455 -18.966 1.00 4.92 O ATOM 1147 CB ALA A 76 -2.200 -8.317 -16.677 1.00 3.28 C ATOM 0 H ALA A 76 -0.519 -7.081 -15.208 1.00 3.38 H new ATOM 0 HA ALA A 76 -0.338 -8.654 -17.673 1.00 3.59 H new ATOM 0 HB1 ALA A 76 -2.806 -8.575 -17.546 1.00 3.28 H new ATOM 0 HB2 ALA A 76 -2.087 -9.194 -16.040 1.00 3.28 H new ATOM 0 HB3 ALA A 76 -2.691 -7.522 -16.116 1.00 3.28 H new TER 1153 ALA A 76 HETATM 1154 FE1 SF4 A 101 4.909 1.825 6.509 1.00 10.77 FE HETATM 1155 FE2 SF4 A 101 2.883 0.435 7.661 1.00 10.52 FE HETATM 1156 FE3 SF4 A 101 2.453 2.989 6.852 1.00 10.25 FE HETATM 1157 FE4 SF4 A 101 2.862 0.971 4.928 1.00 11.02 FE HETATM 1158 S1 SF4 A 101 1.147 1.188 6.354 1.00 10.48 S HETATM 1159 S2 SF4 A 101 3.683 3.071 4.986 1.00 10.90 S HETATM 1160 S3 SF4 A 101 4.286 -0.316 6.061 1.00 9.67 S HETATM 1161 S4 SF4 A 101 3.889 2.323 8.460 1.00 9.54 S