USER MOD reduce.3.24.130724 H: found=0, std=0, add=634, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 630 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 57 LYS NZ :NH3+ 157:sc= 1.21 (180deg=-0.135) USER MOD Set 1.2: A 60 ASN : amide:sc= 0.611! C(o=1.8!,f=-5.4!) USER MOD Set 2.1: A 12 GLN : amide:sc= -0.007 K(o=0.89,f=-5.1!) USER MOD Set 2.2: A 39 SER OG : rot 0:sc= 0.9 USER MOD Single : A 0 MET CE :methyl -163:sc= -0.0638 (180deg=-0.4) USER MOD Single : A 0 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 GLN : amide:sc= -0.345 X(o=-0.34,f=-0.34) USER MOD Single : A 7 THR OG1 : rot -47:sc= 0.509 USER MOD Single : A 8 TYR OH : rot 171:sc= 0.455 USER MOD Single : A 9 THR OG1 : rot 179:sc= -0.903 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 77:sc= 0.845 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 HIS : no HE2:sc= 0.457 K(o=0.46,f=-5.5!) USER MOD Single : A 23 ASN :FLIP amide:sc= 0.332 F(o=-0.3,f=0.33) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0.0305 USER MOD Single : A 36 HIS : no HE2:sc= -0.663 K(o=-0.66,f=-2.5!) USER MOD Single : A 41 THR OG1 : rot 180:sc= -0.0949 USER MOD Single : A 44 GLN : amide:sc= -0.554 X(o=-0.55,f=-0.063) USER MOD Single : A 46 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00203) USER MOD Single : A 50 GLN : amide:sc= -0.194 X(o=-0.19,f=0) USER MOD Single : A 51 ASN : amide:sc= -0.185 K(o=-0.19,f=-1.7!) USER MOD Single : A 54 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 55 LYS NZ :NH3+ 149:sc= 1.01 (180deg=-1.33) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 LYS NZ :NH3+ 159:sc= 0.6 (180deg=0.156) USER MOD Single : A 62 THR OG1 : rot 180:sc= 0.24 USER MOD Single : A 63 LYS NZ :NH3+ -139:sc= 0.296 (180deg=-0.0222) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 0 -15.384 -11.803 8.750 1.00 15.28 N ATOM 2 CA MET A 0 -16.347 -10.731 8.437 1.00 15.01 C ATOM 3 C MET A 0 -15.683 -9.571 7.694 1.00 14.17 C ATOM 4 O MET A 0 -16.099 -9.264 6.585 1.00 13.95 O ATOM 5 CB MET A 0 -17.154 -10.268 9.657 1.00 16.30 C ATOM 6 CG MET A 0 -16.345 -9.915 10.914 1.00 17.07 C ATOM 7 SD MET A 0 -17.321 -9.275 12.296 1.00 18.35 S ATOM 8 CE MET A 0 -17.965 -7.743 11.584 1.00 18.75 C ATOM 0 H1 MET A 0 -15.871 -12.571 9.253 1.00 15.28 H new ATOM 0 H2 MET A 0 -14.976 -12.172 7.867 1.00 15.28 H new ATOM 0 H3 MET A 0 -14.625 -11.423 9.350 1.00 15.28 H new ATOM 0 HA MET A 0 -17.079 -11.166 7.757 1.00 15.01 H new ATOM 0 HB2 MET A 0 -17.738 -9.394 9.369 1.00 16.30 H new ATOM 0 HB3 MET A 0 -17.863 -11.054 9.916 1.00 16.30 H new ATOM 0 HG2 MET A 0 -15.812 -10.806 11.247 1.00 17.07 H new ATOM 0 HG3 MET A 0 -15.592 -9.174 10.647 1.00 17.07 H new ATOM 0 HE1 MET A 0 -18.326 -7.094 12.382 1.00 18.75 H new ATOM 0 HE2 MET A 0 -17.172 -7.236 11.034 1.00 18.75 H new ATOM 0 HE3 MET A 0 -18.786 -7.974 10.905 1.00 18.75 H new ATOM 18 N ARG A 1 -14.626 -8.976 8.271 1.00 14.06 N ATOM 19 CA ARG A 1 -13.893 -7.851 7.698 1.00 13.73 C ATOM 20 C ARG A 1 -14.837 -6.764 7.172 1.00 13.54 C ATOM 21 O ARG A 1 -15.295 -5.927 7.944 1.00 14.08 O ATOM 22 CB ARG A 1 -12.796 -8.312 6.707 1.00 13.53 C ATOM 23 CG ARG A 1 -13.146 -9.566 5.886 1.00 13.39 C ATOM 24 CD ARG A 1 -12.051 -9.988 4.907 1.00 13.51 C ATOM 25 NE ARG A 1 -10.790 -10.324 5.595 1.00 14.24 N ATOM 26 CZ ARG A 1 -9.919 -11.277 5.222 1.00 14.63 C ATOM 27 NH1 ARG A 1 -10.107 -11.954 4.082 1.00 14.32 N ATOM 28 NH2 ARG A 1 -8.843 -11.529 5.976 1.00 15.65 N ATOM 0 H ARG A 1 -14.254 -9.277 9.172 1.00 14.06 H new ATOM 0 HA ARG A 1 -13.337 -7.364 8.499 1.00 13.73 H new ATOM 0 HB2 ARG A 1 -12.582 -7.494 6.019 1.00 13.53 H new ATOM 0 HB3 ARG A 1 -11.881 -8.506 7.266 1.00 13.53 H new ATOM 0 HG2 ARG A 1 -13.348 -10.391 6.569 1.00 13.39 H new ATOM 0 HG3 ARG A 1 -14.065 -9.380 5.330 1.00 13.39 H new ATOM 0 HD2 ARG A 1 -12.391 -10.850 4.333 1.00 13.51 H new ATOM 0 HD3 ARG A 1 -11.871 -9.182 4.195 1.00 13.51 H new ATOM 0 HE ARG A 1 -10.558 -9.784 6.429 1.00 14.24 H new ATOM 0 HH11 ARG A 1 -10.914 -11.747 3.493 1.00 14.32 H new ATOM 0 HH12 ARG A 1 -9.443 -12.677 3.803 1.00 14.32 H new ATOM 0 HH21 ARG A 1 -8.685 -10.998 6.832 1.00 15.65 H new ATOM 0 HH22 ARG A 1 -8.181 -12.252 5.694 1.00 15.65 H new ATOM 42 N LYS A 2 -15.080 -6.752 5.866 1.00 13.14 N ATOM 43 CA LYS A 2 -15.975 -5.848 5.179 1.00 13.36 C ATOM 44 C LYS A 2 -16.167 -6.435 3.782 1.00 12.17 C ATOM 45 O LYS A 2 -15.244 -7.072 3.272 1.00 11.66 O ATOM 46 CB LYS A 2 -15.403 -4.419 5.141 1.00 14.88 C ATOM 47 CG LYS A 2 -13.871 -4.317 4.975 1.00 15.45 C ATOM 48 CD LYS A 2 -13.110 -4.242 6.317 1.00 16.21 C ATOM 49 CE LYS A 2 -11.893 -3.304 6.253 1.00 17.55 C ATOM 50 NZ LYS A 2 -11.104 -3.301 7.504 1.00 18.20 N ATOM 0 H LYS A 2 -14.630 -7.411 5.230 1.00 13.14 H new ATOM 0 HA LYS A 2 -16.932 -5.758 5.693 1.00 13.36 H new ATOM 0 HB2 LYS A 2 -15.876 -3.879 4.320 1.00 14.88 H new ATOM 0 HB3 LYS A 2 -15.685 -3.909 6.062 1.00 14.88 H new ATOM 0 HG2 LYS A 2 -13.516 -5.181 4.413 1.00 15.45 H new ATOM 0 HG3 LYS A 2 -13.636 -3.433 4.383 1.00 15.45 H new ATOM 0 HD2 LYS A 2 -13.789 -3.898 7.097 1.00 16.21 H new ATOM 0 HD3 LYS A 2 -12.780 -5.241 6.600 1.00 16.21 H new ATOM 0 HE2 LYS A 2 -11.251 -3.605 5.425 1.00 17.55 H new ATOM 0 HE3 LYS A 2 -12.232 -2.290 6.041 1.00 17.55 H new ATOM 0 HZ1 LYS A 2 -10.297 -2.652 7.404 1.00 18.20 H new ATOM 0 HZ2 LYS A 2 -11.705 -2.987 8.293 1.00 18.20 H new ATOM 0 HZ3 LYS A 2 -10.754 -4.261 7.696 1.00 18.20 H new ATOM 64 N ARG A 3 -17.341 -6.206 3.182 1.00 12.21 N ATOM 65 CA ARG A 3 -17.744 -6.714 1.874 1.00 11.66 C ATOM 66 C ARG A 3 -17.425 -8.208 1.694 1.00 10.19 C ATOM 67 O ARG A 3 -17.322 -8.955 2.664 1.00 10.00 O ATOM 68 CB ARG A 3 -17.218 -5.796 0.744 1.00 12.30 C ATOM 69 CG ARG A 3 -15.694 -5.825 0.506 1.00 12.29 C ATOM 70 CD ARG A 3 -14.918 -4.788 1.331 1.00 13.12 C ATOM 71 NE ARG A 3 -14.362 -3.720 0.488 1.00 14.36 N ATOM 72 CZ ARG A 3 -13.181 -3.764 -0.153 1.00 14.80 C ATOM 73 NH1 ARG A 3 -12.410 -4.850 -0.119 1.00 14.08 N ATOM 74 NH2 ARG A 3 -12.758 -2.707 -0.852 1.00 16.25 N ATOM 0 H ARG A 3 -18.065 -5.636 3.618 1.00 12.21 H new ATOM 0 HA ARG A 3 -18.831 -6.674 1.809 1.00 11.66 H new ATOM 0 HB2 ARG A 3 -17.716 -6.074 -0.185 1.00 12.30 H new ATOM 0 HB3 ARG A 3 -17.512 -4.771 0.969 1.00 12.30 H new ATOM 0 HG2 ARG A 3 -15.317 -6.820 0.743 1.00 12.29 H new ATOM 0 HG3 ARG A 3 -15.498 -5.654 -0.552 1.00 12.29 H new ATOM 0 HD2 ARG A 3 -15.579 -4.352 2.080 1.00 13.12 H new ATOM 0 HD3 ARG A 3 -14.110 -5.283 1.869 1.00 13.12 H new ATOM 0 HE ARG A 3 -14.920 -2.873 0.380 1.00 14.36 H new ATOM 0 HH11 ARG A 3 -12.712 -5.673 0.402 1.00 14.08 H new ATOM 0 HH12 ARG A 3 -11.518 -4.858 -0.614 1.00 14.08 H new ATOM 0 HH21 ARG A 3 -13.331 -1.865 -0.900 1.00 16.25 H new ATOM 0 HH22 ARG A 3 -11.862 -2.742 -1.338 1.00 16.25 H new ATOM 88 N GLY A 4 -17.269 -8.639 0.442 1.00 9.64 N ATOM 89 CA GLY A 4 -16.757 -9.945 0.082 1.00 8.64 C ATOM 90 C GLY A 4 -15.674 -9.724 -0.962 1.00 7.95 C ATOM 91 O GLY A 4 -15.807 -10.206 -2.084 1.00 8.38 O ATOM 0 H GLY A 4 -17.505 -8.066 -0.368 1.00 9.64 H new ATOM 0 HA2 GLY A 4 -16.352 -10.455 0.956 1.00 8.64 H new ATOM 0 HA3 GLY A 4 -17.553 -10.575 -0.315 1.00 8.64 H new ATOM 95 N ARG A 5 -14.621 -8.960 -0.623 1.00 7.37 N ATOM 96 CA ARG A 5 -13.539 -8.804 -1.577 1.00 7.12 C ATOM 97 C ARG A 5 -12.289 -8.435 -0.800 1.00 5.86 C ATOM 98 O ARG A 5 -12.288 -7.418 -0.110 1.00 6.11 O ATOM 99 CB ARG A 5 -13.944 -7.807 -2.687 1.00 8.84 C ATOM 100 CG ARG A 5 -12.824 -6.860 -3.153 1.00 9.67 C ATOM 101 CD ARG A 5 -13.103 -6.303 -4.569 1.00 11.21 C ATOM 102 NE ARG A 5 -11.870 -6.189 -5.380 1.00 12.21 N ATOM 103 CZ ARG A 5 -11.823 -5.966 -6.709 1.00 13.68 C ATOM 104 NH1 ARG A 5 -12.945 -5.695 -7.386 1.00 14.39 N ATOM 105 NH2 ARG A 5 -10.653 -6.017 -7.360 1.00 14.69 N ATOM 0 H ARG A 5 -14.507 -8.467 0.263 1.00 7.37 H new ATOM 0 HA ARG A 5 -13.321 -9.728 -2.112 1.00 7.12 H new ATOM 0 HB2 ARG A 5 -14.303 -8.371 -3.548 1.00 8.84 H new ATOM 0 HB3 ARG A 5 -14.780 -7.207 -2.328 1.00 8.84 H new ATOM 0 HG2 ARG A 5 -12.729 -6.034 -2.448 1.00 9.67 H new ATOM 0 HG3 ARG A 5 -11.873 -7.392 -3.151 1.00 9.67 H new ATOM 0 HD2 ARG A 5 -13.813 -6.954 -5.080 1.00 11.21 H new ATOM 0 HD3 ARG A 5 -13.572 -5.323 -4.486 1.00 11.21 H new ATOM 0 HE ARG A 5 -10.980 -6.288 -4.892 1.00 12.21 H new ATOM 0 HH11 ARG A 5 -13.839 -5.657 -6.897 1.00 14.39 H new ATOM 0 HH12 ARG A 5 -12.906 -5.527 -8.391 1.00 14.39 H new ATOM 0 HH21 ARG A 5 -9.794 -6.225 -6.850 1.00 14.69 H new ATOM 0 HH22 ARG A 5 -10.621 -5.848 -8.365 1.00 14.69 H new ATOM 119 N GLN A 6 -11.239 -9.253 -0.931 1.00 5.05 N ATOM 120 CA GLN A 6 -9.937 -9.009 -0.341 1.00 4.19 C ATOM 121 C GLN A 6 -10.051 -8.825 1.184 1.00 2.75 C ATOM 122 O GLN A 6 -11.067 -9.168 1.788 1.00 2.84 O ATOM 123 CB GLN A 6 -9.287 -7.833 -1.103 1.00 5.05 C ATOM 124 CG GLN A 6 -7.801 -8.045 -1.435 1.00 5.77 C ATOM 125 CD GLN A 6 -7.521 -9.288 -2.274 1.00 7.02 C ATOM 126 OE1 GLN A 6 -6.740 -10.138 -1.866 1.00 7.65 O ATOM 127 NE2 GLN A 6 -8.155 -9.420 -3.434 1.00 7.95 N ATOM 0 H GLN A 6 -11.282 -10.121 -1.465 1.00 5.05 H new ATOM 0 HA GLN A 6 -9.273 -9.867 -0.449 1.00 4.19 H new ATOM 0 HB2 GLN A 6 -9.835 -7.668 -2.030 1.00 5.05 H new ATOM 0 HB3 GLN A 6 -9.389 -6.927 -0.506 1.00 5.05 H new ATOM 0 HG2 GLN A 6 -7.430 -7.169 -1.968 1.00 5.77 H new ATOM 0 HG3 GLN A 6 -7.238 -8.114 -0.504 1.00 5.77 H new ATOM 0 HE21 GLN A 6 -8.800 -8.695 -3.748 1.00 7.95 H new ATOM 0 HE22 GLN A 6 -7.997 -10.246 -4.011 1.00 7.95 H new ATOM 136 N THR A 7 -8.998 -8.313 1.822 1.00 2.36 N ATOM 137 CA THR A 7 -8.969 -8.001 3.248 1.00 1.91 C ATOM 138 C THR A 7 -8.727 -6.501 3.482 1.00 1.67 C ATOM 139 O THR A 7 -8.013 -6.133 4.414 1.00 2.07 O ATOM 140 CB THR A 7 -7.955 -8.928 3.945 1.00 3.07 C ATOM 141 OG1 THR A 7 -8.001 -8.737 5.345 1.00 3.46 O ATOM 142 CG2 THR A 7 -6.515 -8.801 3.448 1.00 4.73 C ATOM 0 H THR A 7 -8.121 -8.099 1.348 1.00 2.36 H new ATOM 0 HA THR A 7 -9.940 -8.197 3.702 1.00 1.91 H new ATOM 0 HB THR A 7 -8.265 -9.939 3.683 1.00 3.07 H new ATOM 0 HG1 THR A 7 -7.988 -7.778 5.545 1.00 3.46 H new ATOM 0 HG21 THR A 7 -5.878 -9.493 3.999 1.00 4.73 H new ATOM 0 HG22 THR A 7 -6.475 -9.038 2.385 1.00 4.73 H new ATOM 0 HG23 THR A 7 -6.164 -7.781 3.606 1.00 4.73 H new ATOM 150 N TYR A 8 -9.328 -5.649 2.639 1.00 1.16 N ATOM 151 CA TYR A 8 -9.112 -4.200 2.592 1.00 0.96 C ATOM 152 C TYR A 8 -10.472 -3.474 2.527 1.00 0.92 C ATOM 153 O TYR A 8 -11.512 -4.114 2.676 1.00 1.36 O ATOM 154 CB TYR A 8 -8.196 -3.855 1.397 1.00 0.84 C ATOM 155 CG TYR A 8 -6.839 -4.547 1.406 1.00 1.18 C ATOM 156 CD1 TYR A 8 -6.736 -5.896 1.041 1.00 1.55 C ATOM 157 CD2 TYR A 8 -5.672 -3.857 1.767 1.00 2.75 C ATOM 158 CE1 TYR A 8 -5.524 -6.592 1.190 1.00 1.63 C ATOM 159 CE2 TYR A 8 -4.492 -4.572 2.041 1.00 3.15 C ATOM 160 CZ TYR A 8 -4.429 -5.951 1.782 1.00 2.02 C ATOM 161 OH TYR A 8 -3.267 -6.633 1.985 1.00 2.48 O ATOM 0 H TYR A 8 -10.005 -5.966 1.944 1.00 1.16 H new ATOM 0 HA TYR A 8 -8.609 -3.860 3.497 1.00 0.96 H new ATOM 0 HB2 TYR A 8 -8.714 -4.116 0.474 1.00 0.84 H new ATOM 0 HB3 TYR A 8 -8.037 -2.777 1.380 1.00 0.84 H new ATOM 0 HD1 TYR A 8 -7.599 -6.407 0.640 1.00 1.55 H new ATOM 0 HD2 TYR A 8 -5.680 -2.779 1.834 1.00 2.75 H new ATOM 0 HE1 TYR A 8 -5.438 -7.614 0.850 1.00 1.63 H new ATOM 0 HE2 TYR A 8 -3.634 -4.060 2.451 1.00 3.15 H new ATOM 0 HH TYR A 8 -2.565 -6.008 2.264 1.00 2.48 H new ATOM 171 N THR A 9 -10.479 -2.154 2.298 1.00 0.81 N ATOM 172 CA THR A 9 -11.680 -1.325 2.163 1.00 0.75 C ATOM 173 C THR A 9 -11.495 -0.455 0.926 1.00 0.65 C ATOM 174 O THR A 9 -10.366 -0.243 0.505 1.00 0.62 O ATOM 175 CB THR A 9 -11.938 -0.512 3.449 1.00 0.83 C ATOM 176 OG1 THR A 9 -12.962 -1.140 4.184 1.00 2.33 O ATOM 177 CG2 THR A 9 -12.416 0.926 3.251 1.00 2.15 C ATOM 0 H THR A 9 -9.617 -1.617 2.198 1.00 0.81 H new ATOM 0 HA THR A 9 -12.572 -1.938 2.032 1.00 0.75 H new ATOM 0 HB THR A 9 -10.966 -0.477 3.940 1.00 0.83 H new ATOM 0 HG1 THR A 9 -13.123 -0.642 5.013 1.00 2.33 H new ATOM 0 HG21 THR A 9 -12.564 1.397 4.223 1.00 2.15 H new ATOM 0 HG22 THR A 9 -11.668 1.484 2.687 1.00 2.15 H new ATOM 0 HG23 THR A 9 -13.358 0.924 2.702 1.00 2.15 H new ATOM 185 N ARG A 10 -12.599 0.015 0.329 1.00 0.67 N ATOM 186 CA ARG A 10 -12.575 0.804 -0.897 1.00 0.66 C ATOM 187 C ARG A 10 -11.611 1.981 -0.755 1.00 0.58 C ATOM 188 O ARG A 10 -10.605 2.034 -1.452 1.00 0.54 O ATOM 189 CB ARG A 10 -14.007 1.250 -1.243 1.00 0.79 C ATOM 190 CG ARG A 10 -14.029 2.330 -2.332 1.00 1.78 C ATOM 191 CD ARG A 10 -15.440 2.575 -2.886 1.00 2.34 C ATOM 192 NE ARG A 10 -15.739 4.017 -2.981 1.00 3.29 N ATOM 193 CZ ARG A 10 -16.225 4.781 -1.985 1.00 5.09 C ATOM 194 NH1 ARG A 10 -16.472 4.242 -0.787 1.00 6.43 N ATOM 195 NH2 ARG A 10 -16.457 6.083 -2.190 1.00 5.93 N ATOM 0 H ARG A 10 -13.539 -0.147 0.691 1.00 0.67 H new ATOM 0 HA ARG A 10 -12.206 0.198 -1.725 1.00 0.66 H new ATOM 0 HB2 ARG A 10 -14.584 0.388 -1.577 1.00 0.79 H new ATOM 0 HB3 ARG A 10 -14.494 1.631 -0.345 1.00 0.79 H new ATOM 0 HG2 ARG A 10 -13.635 3.261 -1.924 1.00 1.78 H new ATOM 0 HG3 ARG A 10 -13.368 2.034 -3.147 1.00 1.78 H new ATOM 0 HD2 ARG A 10 -15.530 2.118 -3.871 1.00 2.34 H new ATOM 0 HD3 ARG A 10 -16.174 2.091 -2.242 1.00 2.34 H new ATOM 0 HE ARG A 10 -15.563 4.473 -3.876 1.00 3.29 H new ATOM 0 HH11 ARG A 10 -16.292 3.251 -0.627 1.00 6.43 H new ATOM 0 HH12 ARG A 10 -16.840 4.822 -0.033 1.00 6.43 H new ATOM 0 HH21 ARG A 10 -16.266 6.498 -3.102 1.00 5.93 H new ATOM 0 HH22 ARG A 10 -16.825 6.661 -1.434 1.00 5.93 H new ATOM 209 N TYR A 11 -11.937 2.901 0.155 1.00 0.59 N ATOM 210 CA TYR A 11 -11.162 4.100 0.455 1.00 0.58 C ATOM 211 C TYR A 11 -9.686 3.720 0.608 1.00 0.50 C ATOM 212 O TYR A 11 -8.848 4.093 -0.202 1.00 0.41 O ATOM 213 CB TYR A 11 -11.791 4.719 1.718 1.00 0.63 C ATOM 214 CG TYR A 11 -11.126 5.964 2.265 1.00 0.68 C ATOM 215 CD1 TYR A 11 -11.174 7.163 1.529 1.00 1.69 C ATOM 216 CD2 TYR A 11 -10.511 5.947 3.532 1.00 1.63 C ATOM 217 CE1 TYR A 11 -10.505 8.304 2.001 1.00 1.73 C ATOM 218 CE2 TYR A 11 -9.816 7.080 3.989 1.00 1.65 C ATOM 219 CZ TYR A 11 -9.728 8.218 3.167 1.00 0.79 C ATOM 220 OH TYR A 11 -8.904 9.247 3.513 1.00 0.88 O ATOM 0 H TYR A 11 -12.781 2.826 0.723 1.00 0.59 H new ATOM 0 HA TYR A 11 -11.189 4.845 -0.341 1.00 0.58 H new ATOM 0 HB2 TYR A 11 -12.832 4.957 1.499 1.00 0.63 H new ATOM 0 HB3 TYR A 11 -11.795 3.962 2.502 1.00 0.63 H new ATOM 0 HD1 TYR A 11 -11.725 7.205 0.601 1.00 1.69 H new ATOM 0 HD2 TYR A 11 -10.573 5.065 4.152 1.00 1.63 H new ATOM 0 HE1 TYR A 11 -10.588 9.241 1.471 1.00 1.73 H new ATOM 0 HE2 TYR A 11 -9.353 7.077 4.965 1.00 1.65 H new ATOM 0 HH TYR A 11 -8.439 9.027 4.347 1.00 0.88 H new ATOM 230 N GLN A 12 -9.392 2.839 1.558 1.00 0.59 N ATOM 231 CA GLN A 12 -8.063 2.325 1.791 1.00 0.54 C ATOM 232 C GLN A 12 -7.366 1.863 0.502 1.00 0.42 C ATOM 233 O GLN A 12 -6.224 2.237 0.252 1.00 0.35 O ATOM 234 CB GLN A 12 -8.222 1.220 2.827 1.00 0.66 C ATOM 235 CG GLN A 12 -6.903 0.551 3.179 1.00 0.76 C ATOM 236 CD GLN A 12 -6.987 0.062 4.615 1.00 1.37 C ATOM 237 OE1 GLN A 12 -6.384 0.634 5.515 1.00 2.72 O ATOM 238 NE2 GLN A 12 -7.788 -0.970 4.861 1.00 1.33 N ATOM 0 H GLN A 12 -10.091 2.459 2.196 1.00 0.59 H new ATOM 0 HA GLN A 12 -7.399 3.105 2.163 1.00 0.54 H new ATOM 0 HB2 GLN A 12 -8.666 1.637 3.731 1.00 0.66 H new ATOM 0 HB3 GLN A 12 -8.916 0.469 2.448 1.00 0.66 H new ATOM 0 HG2 GLN A 12 -6.708 -0.283 2.504 1.00 0.76 H new ATOM 0 HG3 GLN A 12 -6.078 1.254 3.064 1.00 0.76 H new ATOM 0 HE21 GLN A 12 -8.279 -1.429 4.094 1.00 1.33 H new ATOM 0 HE22 GLN A 12 -7.912 -1.303 5.817 1.00 1.33 H new ATOM 247 N THR A 13 -8.032 1.049 -0.321 1.00 0.45 N ATOM 248 CA THR A 13 -7.487 0.641 -1.607 1.00 0.41 C ATOM 249 C THR A 13 -7.268 1.849 -2.535 1.00 0.37 C ATOM 250 O THR A 13 -6.250 1.894 -3.219 1.00 0.36 O ATOM 251 CB THR A 13 -8.349 -0.469 -2.229 1.00 0.50 C ATOM 252 OG1 THR A 13 -8.542 -1.507 -1.283 1.00 0.89 O ATOM 253 CG2 THR A 13 -7.657 -1.091 -3.445 1.00 0.62 C ATOM 0 H THR A 13 -8.952 0.661 -0.114 1.00 0.45 H new ATOM 0 HA THR A 13 -6.497 0.213 -1.452 1.00 0.41 H new ATOM 0 HB THR A 13 -9.296 -0.020 -2.529 1.00 0.50 H new ATOM 0 HG1 THR A 13 -9.211 -1.228 -0.624 1.00 0.89 H new ATOM 0 HG21 THR A 13 -8.291 -1.873 -3.864 1.00 0.62 H new ATOM 0 HG22 THR A 13 -7.484 -0.322 -4.198 1.00 0.62 H new ATOM 0 HG23 THR A 13 -6.703 -1.521 -3.140 1.00 0.62 H new ATOM 261 N LEU A 14 -8.182 2.827 -2.553 1.00 0.41 N ATOM 262 CA LEU A 14 -8.012 4.078 -3.293 1.00 0.43 C ATOM 263 C LEU A 14 -6.728 4.787 -2.859 1.00 0.38 C ATOM 264 O LEU A 14 -5.863 5.042 -3.700 1.00 0.35 O ATOM 265 CB LEU A 14 -9.218 5.025 -3.125 1.00 0.50 C ATOM 266 CG LEU A 14 -10.234 4.960 -4.273 1.00 0.60 C ATOM 267 CD1 LEU A 14 -11.324 3.937 -3.944 1.00 0.78 C ATOM 268 CD2 LEU A 14 -10.856 6.347 -4.460 1.00 0.66 C ATOM 0 H LEU A 14 -9.067 2.769 -2.049 1.00 0.41 H new ATOM 0 HA LEU A 14 -7.943 3.816 -4.349 1.00 0.43 H new ATOM 0 HB2 LEU A 14 -9.726 4.785 -2.191 1.00 0.50 H new ATOM 0 HB3 LEU A 14 -8.853 6.048 -3.036 1.00 0.50 H new ATOM 0 HG LEU A 14 -9.735 4.654 -5.193 1.00 0.60 H new ATOM 0 HD11 LEU A 14 -12.043 3.895 -4.762 1.00 0.78 H new ATOM 0 HD12 LEU A 14 -10.872 2.955 -3.807 1.00 0.78 H new ATOM 0 HD13 LEU A 14 -11.835 4.232 -3.027 1.00 0.78 H new ATOM 0 HD21 LEU A 14 -11.580 6.314 -5.274 1.00 0.66 H new ATOM 0 HD22 LEU A 14 -11.357 6.648 -3.540 1.00 0.66 H new ATOM 0 HD23 LEU A 14 -10.074 7.067 -4.700 1.00 0.66 H new ATOM 280 N GLU A 15 -6.594 5.103 -1.566 1.00 0.41 N ATOM 281 CA GLU A 15 -5.377 5.718 -1.061 1.00 0.40 C ATOM 282 C GLU A 15 -4.176 4.872 -1.460 1.00 0.33 C ATOM 283 O GLU A 15 -3.210 5.420 -1.975 1.00 0.41 O ATOM 284 CB GLU A 15 -5.413 5.933 0.456 1.00 0.53 C ATOM 285 CG GLU A 15 -6.321 7.102 0.861 1.00 0.89 C ATOM 286 CD GLU A 15 -7.781 6.699 0.837 1.00 1.55 C ATOM 287 OE1 GLU A 15 -8.153 5.959 1.771 1.00 2.72 O ATOM 288 OE2 GLU A 15 -8.482 7.115 -0.110 1.00 2.78 O ATOM 0 H GLU A 15 -7.312 4.942 -0.860 1.00 0.41 H new ATOM 0 HA GLU A 15 -5.293 6.708 -1.510 1.00 0.40 H new ATOM 0 HB2 GLU A 15 -5.761 5.021 0.941 1.00 0.53 H new ATOM 0 HB3 GLU A 15 -4.402 6.120 0.818 1.00 0.53 H new ATOM 0 HG2 GLU A 15 -6.052 7.444 1.860 1.00 0.89 H new ATOM 0 HG3 GLU A 15 -6.162 7.941 0.183 1.00 0.89 H new ATOM 295 N LEU A 16 -4.245 3.547 -1.293 1.00 0.29 N ATOM 296 CA LEU A 16 -3.093 2.701 -1.537 1.00 0.29 C ATOM 297 C LEU A 16 -2.704 2.786 -3.014 1.00 0.29 C ATOM 298 O LEU A 16 -1.518 2.849 -3.345 1.00 0.31 O ATOM 299 CB LEU A 16 -3.394 1.268 -1.080 1.00 0.32 C ATOM 300 CG LEU A 16 -3.038 0.937 0.379 1.00 0.36 C ATOM 301 CD1 LEU A 16 -3.377 -0.528 0.680 1.00 0.38 C ATOM 302 CD2 LEU A 16 -1.566 1.169 0.683 1.00 0.45 C ATOM 0 H LEU A 16 -5.083 3.049 -0.992 1.00 0.29 H new ATOM 0 HA LEU A 16 -2.237 3.044 -0.956 1.00 0.29 H new ATOM 0 HB2 LEU A 16 -4.457 1.077 -1.226 1.00 0.32 H new ATOM 0 HB3 LEU A 16 -2.854 0.579 -1.730 1.00 0.32 H new ATOM 0 HG LEU A 16 -3.625 1.606 1.008 1.00 0.36 H new ATOM 0 HD11 LEU A 16 -3.122 -0.755 1.715 1.00 0.38 H new ATOM 0 HD12 LEU A 16 -4.443 -0.694 0.524 1.00 0.38 H new ATOM 0 HD13 LEU A 16 -2.807 -1.177 0.015 1.00 0.38 H new ATOM 0 HD21 LEU A 16 -1.366 0.921 1.725 1.00 0.45 H new ATOM 0 HD22 LEU A 16 -0.957 0.537 0.036 1.00 0.45 H new ATOM 0 HD23 LEU A 16 -1.318 2.216 0.505 1.00 0.45 H new ATOM 314 N GLU A 17 -3.700 2.826 -3.906 1.00 0.30 N ATOM 315 CA GLU A 17 -3.468 3.071 -5.319 1.00 0.32 C ATOM 316 C GLU A 17 -2.777 4.417 -5.514 1.00 0.33 C ATOM 317 O GLU A 17 -1.715 4.468 -6.126 1.00 0.38 O ATOM 318 CB GLU A 17 -4.764 2.955 -6.143 1.00 0.39 C ATOM 319 CG GLU A 17 -4.606 1.955 -7.301 1.00 0.74 C ATOM 320 CD GLU A 17 -5.385 2.391 -8.534 1.00 1.64 C ATOM 321 OE1 GLU A 17 -6.611 2.584 -8.393 1.00 2.21 O ATOM 322 OE2 GLU A 17 -4.732 2.522 -9.591 1.00 2.98 O ATOM 0 H GLU A 17 -4.681 2.689 -3.663 1.00 0.30 H new ATOM 0 HA GLU A 17 -2.802 2.295 -5.696 1.00 0.32 H new ATOM 0 HB2 GLU A 17 -5.581 2.638 -5.495 1.00 0.39 H new ATOM 0 HB3 GLU A 17 -5.033 3.934 -6.540 1.00 0.39 H new ATOM 0 HG2 GLU A 17 -3.550 1.856 -7.554 1.00 0.74 H new ATOM 0 HG3 GLU A 17 -4.951 0.972 -6.982 1.00 0.74 H new ATOM 329 N LYS A 18 -3.355 5.504 -5.001 1.00 0.37 N ATOM 330 CA LYS A 18 -2.789 6.836 -5.170 1.00 0.44 C ATOM 331 C LYS A 18 -1.357 6.922 -4.623 1.00 0.40 C ATOM 332 O LYS A 18 -0.486 7.509 -5.265 1.00 0.45 O ATOM 333 CB LYS A 18 -3.731 7.888 -4.573 1.00 0.59 C ATOM 334 CG LYS A 18 -3.076 9.278 -4.587 1.00 0.78 C ATOM 335 CD LYS A 18 -4.090 10.428 -4.578 1.00 1.55 C ATOM 336 CE LYS A 18 -4.940 10.432 -5.861 1.00 2.90 C ATOM 337 NZ LYS A 18 -5.256 11.800 -6.322 1.00 3.87 N ATOM 0 H LYS A 18 -4.221 5.483 -4.462 1.00 0.37 H new ATOM 0 HA LYS A 18 -2.702 7.049 -6.236 1.00 0.44 H new ATOM 0 HB2 LYS A 18 -4.661 7.914 -5.141 1.00 0.59 H new ATOM 0 HB3 LYS A 18 -3.989 7.613 -3.550 1.00 0.59 H new ATOM 0 HG2 LYS A 18 -2.423 9.373 -3.720 1.00 0.78 H new ATOM 0 HG3 LYS A 18 -2.446 9.366 -5.472 1.00 0.78 H new ATOM 0 HD2 LYS A 18 -4.740 10.336 -3.708 1.00 1.55 H new ATOM 0 HD3 LYS A 18 -3.565 11.378 -4.484 1.00 1.55 H new ATOM 0 HE2 LYS A 18 -4.407 9.900 -6.649 1.00 2.90 H new ATOM 0 HE3 LYS A 18 -5.868 9.889 -5.681 1.00 2.90 H new ATOM 0 HZ1 LYS A 18 -5.829 11.751 -7.188 1.00 3.87 H new ATOM 0 HZ2 LYS A 18 -5.788 12.301 -5.582 1.00 3.87 H new ATOM 0 HZ3 LYS A 18 -4.373 12.312 -6.520 1.00 3.87 H new ATOM 351 N GLU A 19 -1.092 6.347 -3.452 1.00 0.39 N ATOM 352 CA GLU A 19 0.251 6.222 -2.921 1.00 0.41 C ATOM 353 C GLU A 19 1.115 5.497 -3.944 1.00 0.46 C ATOM 354 O GLU A 19 2.057 6.088 -4.456 1.00 0.75 O ATOM 355 CB GLU A 19 0.230 5.515 -1.561 1.00 0.58 C ATOM 356 CG GLU A 19 -0.031 6.518 -0.417 1.00 1.44 C ATOM 357 CD GLU A 19 -1.172 6.135 0.516 1.00 2.36 C ATOM 358 OE1 GLU A 19 -1.470 4.926 0.608 1.00 3.29 O ATOM 359 OE2 GLU A 19 -1.684 7.072 1.164 1.00 3.26 O ATOM 0 H GLU A 19 -1.812 5.954 -2.846 1.00 0.39 H new ATOM 0 HA GLU A 19 0.683 7.208 -2.746 1.00 0.41 H new ATOM 0 HB2 GLU A 19 -0.543 4.747 -1.559 1.00 0.58 H new ATOM 0 HB3 GLU A 19 1.182 5.010 -1.396 1.00 0.58 H new ATOM 0 HG2 GLU A 19 0.881 6.624 0.171 1.00 1.44 H new ATOM 0 HG3 GLU A 19 -0.246 7.495 -0.850 1.00 1.44 H new ATOM 366 N PHE A 20 0.772 4.261 -4.305 1.00 0.36 N ATOM 367 CA PHE A 20 1.557 3.487 -5.259 1.00 0.38 C ATOM 368 C PHE A 20 1.835 4.244 -6.567 1.00 0.40 C ATOM 369 O PHE A 20 2.949 4.202 -7.087 1.00 0.46 O ATOM 370 CB PHE A 20 0.874 2.143 -5.514 1.00 0.45 C ATOM 371 CG PHE A 20 1.680 1.224 -6.407 1.00 0.57 C ATOM 372 CD1 PHE A 20 2.964 0.808 -6.012 1.00 1.66 C ATOM 373 CD2 PHE A 20 1.191 0.861 -7.672 1.00 1.56 C ATOM 374 CE1 PHE A 20 3.737 -0.002 -6.858 1.00 1.74 C ATOM 375 CE2 PHE A 20 1.939 0.001 -8.490 1.00 1.62 C ATOM 376 CZ PHE A 20 3.228 -0.407 -8.104 1.00 0.91 C ATOM 0 H PHE A 20 -0.050 3.774 -3.947 1.00 0.36 H new ATOM 0 HA PHE A 20 2.537 3.311 -4.816 1.00 0.38 H new ATOM 0 HB2 PHE A 20 0.695 1.647 -4.560 1.00 0.45 H new ATOM 0 HB3 PHE A 20 -0.101 2.319 -5.970 1.00 0.45 H new ATOM 0 HD1 PHE A 20 3.357 1.113 -5.053 1.00 1.66 H new ATOM 0 HD2 PHE A 20 0.241 1.243 -8.015 1.00 1.56 H new ATOM 0 HE1 PHE A 20 4.724 -0.315 -6.551 1.00 1.74 H new ATOM 0 HE2 PHE A 20 1.522 -0.350 -9.422 1.00 1.62 H new ATOM 0 HZ PHE A 20 3.822 -1.026 -8.760 1.00 0.91 H new ATOM 386 N HIS A 21 0.828 4.947 -7.095 1.00 0.39 N ATOM 387 CA HIS A 21 0.951 5.772 -8.292 1.00 0.48 C ATOM 388 C HIS A 21 2.004 6.868 -8.094 1.00 0.57 C ATOM 389 O HIS A 21 2.680 7.255 -9.043 1.00 0.69 O ATOM 390 CB HIS A 21 -0.432 6.320 -8.725 1.00 0.51 C ATOM 391 CG HIS A 21 -0.605 7.827 -8.739 1.00 1.85 C ATOM 392 ND1 HIS A 21 -0.380 8.688 -7.691 1.00 3.81 N ATOM 393 CD2 HIS A 21 -1.068 8.581 -9.785 1.00 2.82 C ATOM 394 CE1 HIS A 21 -0.661 9.933 -8.106 1.00 4.88 C ATOM 395 NE2 HIS A 21 -1.102 9.919 -9.373 1.00 4.24 N ATOM 0 H HIS A 21 -0.109 4.956 -6.693 1.00 0.39 H new ATOM 0 HA HIS A 21 1.307 5.153 -9.116 1.00 0.48 H new ATOM 0 HB2 HIS A 21 -0.646 5.946 -9.726 1.00 0.51 H new ATOM 0 HB3 HIS A 21 -1.186 5.899 -8.060 1.00 0.51 H new ATOM 0 HD1 HIS A 21 -0.056 8.426 -6.760 1.00 3.81 H new ATOM 0 HD2 HIS A 21 -1.356 8.209 -10.757 1.00 2.82 H new ATOM 0 HE1 HIS A 21 -0.548 10.822 -7.504 1.00 4.88 H new ATOM 403 N PHE A 22 2.110 7.388 -6.868 1.00 0.56 N ATOM 404 CA PHE A 22 3.029 8.457 -6.517 1.00 0.66 C ATOM 405 C PHE A 22 4.401 7.848 -6.242 1.00 0.60 C ATOM 406 O PHE A 22 5.356 8.115 -6.968 1.00 0.99 O ATOM 407 CB PHE A 22 2.469 9.238 -5.313 1.00 0.75 C ATOM 408 CG PHE A 22 3.493 10.011 -4.502 1.00 0.80 C ATOM 409 CD1 PHE A 22 4.455 10.809 -5.149 1.00 2.04 C ATOM 410 CD2 PHE A 22 3.517 9.893 -3.099 1.00 1.27 C ATOM 411 CE1 PHE A 22 5.477 11.424 -4.407 1.00 2.08 C ATOM 412 CE2 PHE A 22 4.509 10.552 -2.354 1.00 1.38 C ATOM 413 CZ PHE A 22 5.508 11.293 -3.009 1.00 1.05 C ATOM 0 H PHE A 22 1.545 7.067 -6.082 1.00 0.56 H new ATOM 0 HA PHE A 22 3.139 9.170 -7.334 1.00 0.66 H new ATOM 0 HB2 PHE A 22 1.715 9.937 -5.675 1.00 0.75 H new ATOM 0 HB3 PHE A 22 1.962 8.536 -4.651 1.00 0.75 H new ATOM 0 HD1 PHE A 22 4.407 10.949 -6.219 1.00 2.04 H new ATOM 0 HD2 PHE A 22 2.772 9.295 -2.595 1.00 1.27 H new ATOM 0 HE1 PHE A 22 6.240 11.998 -4.912 1.00 2.08 H new ATOM 0 HE2 PHE A 22 4.504 10.489 -1.276 1.00 1.38 H new ATOM 0 HZ PHE A 22 6.297 11.760 -2.439 1.00 1.05 H new ATOM 423 N ASN A 23 4.503 7.052 -5.178 1.00 0.52 N ATOM 424 CA ASN A 23 5.728 6.440 -4.719 1.00 0.57 C ATOM 425 C ASN A 23 5.648 4.916 -4.831 1.00 0.56 C ATOM 426 O ASN A 23 4.817 4.260 -4.213 1.00 0.61 O ATOM 427 CB ASN A 23 6.058 6.937 -3.306 1.00 0.70 C ATOM 428 CG ASN A 23 4.939 6.816 -2.265 1.00 2.23 C ATOM 429 OD1 ASN A 23 5.019 7.625 -1.217 1.00 3.87 O flip ATOM 430 ND2 ASN A 23 3.992 6.051 -2.380 1.00 2.98 N flip ATOM 0 H ASN A 23 3.699 6.813 -4.597 1.00 0.52 H new ATOM 0 HA ASN A 23 6.557 6.740 -5.360 1.00 0.57 H new ATOM 0 HB2 ASN A 23 6.925 6.385 -2.943 1.00 0.70 H new ATOM 0 HB3 ASN A 23 6.352 7.984 -3.372 1.00 0.70 H new ATOM 0 HD21 ASN A 23 3.933 5.430 -3.187 1.00 2.98 H new ATOM 0 HD22 ASN A 23 3.261 6.034 -1.669 1.00 2.98 H new ATOM 437 N ARG A 24 6.580 4.329 -5.586 1.00 0.62 N ATOM 438 CA ARG A 24 6.749 2.886 -5.611 1.00 0.70 C ATOM 439 C ARG A 24 7.594 2.380 -4.427 1.00 0.72 C ATOM 440 O ARG A 24 7.837 1.169 -4.384 1.00 0.90 O ATOM 441 CB ARG A 24 7.348 2.421 -6.951 1.00 0.81 C ATOM 442 CG ARG A 24 6.337 2.397 -8.110 1.00 1.20 C ATOM 443 CD ARG A 24 6.767 1.420 -9.224 1.00 1.86 C ATOM 444 NE ARG A 24 7.384 2.124 -10.363 1.00 2.31 N ATOM 445 CZ ARG A 24 8.505 1.785 -11.025 1.00 3.83 C ATOM 446 NH1 ARG A 24 9.149 0.643 -10.749 1.00 4.81 N ATOM 447 NH2 ARG A 24 8.978 2.584 -11.988 1.00 4.95 N ATOM 0 H ARG A 24 7.228 4.838 -6.187 1.00 0.62 H new ATOM 0 HA ARG A 24 5.756 2.448 -5.509 1.00 0.70 H new ATOM 0 HB2 ARG A 24 8.175 3.080 -7.216 1.00 0.81 H new ATOM 0 HB3 ARG A 24 7.765 1.422 -6.824 1.00 0.81 H new ATOM 0 HG2 ARG A 24 5.357 2.108 -7.731 1.00 1.20 H new ATOM 0 HG3 ARG A 24 6.236 3.400 -8.525 1.00 1.20 H new ATOM 0 HD2 ARG A 24 7.473 0.695 -8.819 1.00 1.86 H new ATOM 0 HD3 ARG A 24 5.899 0.859 -9.571 1.00 1.86 H new ATOM 0 HE ARG A 24 6.906 2.965 -10.686 1.00 2.31 H new ATOM 0 HH11 ARG A 24 8.790 0.017 -10.028 1.00 4.81 H new ATOM 0 HH12 ARG A 24 9.998 0.400 -11.260 1.00 4.81 H new ATOM 0 HH21 ARG A 24 8.489 3.449 -12.219 1.00 4.95 H new ATOM 0 HH22 ARG A 24 9.828 2.329 -12.491 1.00 4.95 H new ATOM 461 N TYR A 25 8.035 3.237 -3.480 1.00 0.68 N ATOM 462 CA TYR A 25 8.589 2.716 -2.230 1.00 0.68 C ATOM 463 C TYR A 25 8.168 3.642 -1.105 1.00 0.66 C ATOM 464 O TYR A 25 7.852 4.806 -1.338 1.00 0.65 O ATOM 465 CB TYR A 25 10.124 2.573 -2.264 1.00 0.80 C ATOM 466 CG TYR A 25 10.686 1.252 -2.774 1.00 1.00 C ATOM 467 CD1 TYR A 25 10.304 0.008 -2.243 1.00 2.25 C ATOM 468 CD2 TYR A 25 11.452 1.286 -3.963 1.00 1.46 C ATOM 469 CE1 TYR A 25 10.711 -1.184 -2.876 1.00 2.48 C ATOM 470 CE2 TYR A 25 11.845 0.098 -4.601 1.00 1.51 C ATOM 471 CZ TYR A 25 11.487 -1.139 -4.048 1.00 1.50 C ATOM 472 OH TYR A 25 11.776 -2.278 -4.739 1.00 1.79 O ATOM 0 H TYR A 25 8.017 4.254 -3.559 1.00 0.68 H new ATOM 0 HA TYR A 25 8.199 1.710 -2.075 1.00 0.68 H new ATOM 0 HB2 TYR A 25 10.525 3.374 -2.885 1.00 0.80 H new ATOM 0 HB3 TYR A 25 10.501 2.734 -1.254 1.00 0.80 H new ATOM 0 HD1 TYR A 25 9.698 -0.035 -1.350 1.00 2.25 H new ATOM 0 HD2 TYR A 25 11.738 2.238 -4.386 1.00 1.46 H new ATOM 0 HE1 TYR A 25 10.425 -2.138 -2.458 1.00 2.48 H new ATOM 0 HE2 TYR A 25 12.421 0.138 -5.514 1.00 1.51 H new ATOM 0 HH TYR A 25 12.321 -2.056 -5.523 1.00 1.79 H new ATOM 482 N LEU A 26 8.154 3.097 0.109 1.00 0.80 N ATOM 483 CA LEU A 26 7.795 3.782 1.332 1.00 0.87 C ATOM 484 C LEU A 26 8.848 3.385 2.354 1.00 0.92 C ATOM 485 O LEU A 26 9.435 2.307 2.248 1.00 1.02 O ATOM 486 CB LEU A 26 6.427 3.298 1.823 1.00 0.93 C ATOM 487 CG LEU A 26 5.308 3.452 0.784 1.00 0.77 C ATOM 488 CD1 LEU A 26 4.191 2.453 1.073 1.00 0.84 C ATOM 489 CD2 LEU A 26 4.737 4.870 0.769 1.00 0.99 C ATOM 0 H LEU A 26 8.405 2.121 0.266 1.00 0.80 H new ATOM 0 HA LEU A 26 7.746 4.860 1.180 1.00 0.87 H new ATOM 0 HB2 LEU A 26 6.504 2.249 2.108 1.00 0.93 H new ATOM 0 HB3 LEU A 26 6.156 3.853 2.721 1.00 0.93 H new ATOM 0 HG LEU A 26 5.739 3.254 -0.197 1.00 0.77 H new ATOM 0 HD11 LEU A 26 3.400 2.567 0.332 1.00 0.84 H new ATOM 0 HD12 LEU A 26 4.588 1.439 1.026 1.00 0.84 H new ATOM 0 HD13 LEU A 26 3.786 2.638 2.068 1.00 0.84 H new ATOM 0 HD21 LEU A 26 3.948 4.937 0.020 1.00 0.99 H new ATOM 0 HD22 LEU A 26 4.327 5.107 1.751 1.00 0.99 H new ATOM 0 HD23 LEU A 26 5.529 5.579 0.526 1.00 0.99 H new ATOM 501 N THR A 27 9.074 4.236 3.347 1.00 0.97 N ATOM 502 CA THR A 27 9.995 3.966 4.428 1.00 0.98 C ATOM 503 C THR A 27 9.254 3.231 5.545 1.00 0.71 C ATOM 504 O THR A 27 8.033 3.105 5.512 1.00 0.51 O ATOM 505 CB THR A 27 10.565 5.315 4.876 1.00 1.17 C ATOM 506 OG1 THR A 27 9.496 6.224 5.057 1.00 1.39 O ATOM 507 CG2 THR A 27 11.505 5.846 3.787 1.00 1.40 C ATOM 0 H THR A 27 8.613 5.143 3.419 1.00 0.97 H new ATOM 0 HA THR A 27 10.819 3.321 4.125 1.00 0.98 H new ATOM 0 HB THR A 27 11.115 5.200 5.810 1.00 1.17 H new ATOM 0 HG1 THR A 27 9.849 7.091 5.346 1.00 1.39 H new ATOM 0 HG21 THR A 27 11.916 6.807 4.098 1.00 1.40 H new ATOM 0 HG22 THR A 27 12.318 5.137 3.631 1.00 1.40 H new ATOM 0 HG23 THR A 27 10.950 5.972 2.857 1.00 1.40 H new ATOM 515 N ARG A 28 9.992 2.736 6.540 1.00 0.79 N ATOM 516 CA ARG A 28 9.409 2.078 7.700 1.00 0.67 C ATOM 517 C ARG A 28 8.403 3.012 8.378 1.00 0.56 C ATOM 518 O ARG A 28 7.232 2.664 8.508 1.00 0.49 O ATOM 519 CB ARG A 28 10.546 1.631 8.629 1.00 0.77 C ATOM 520 CG ARG A 28 10.074 0.847 9.862 1.00 0.84 C ATOM 521 CD ARG A 28 11.219 0.001 10.438 1.00 1.55 C ATOM 522 NE ARG A 28 12.494 0.742 10.500 1.00 2.53 N ATOM 523 CZ ARG A 28 12.897 1.563 11.484 1.00 3.12 C ATOM 524 NH1 ARG A 28 12.132 1.737 12.567 1.00 3.08 N ATOM 525 NH2 ARG A 28 14.062 2.211 11.372 1.00 4.64 N ATOM 0 H ARG A 28 11.011 2.782 6.560 1.00 0.79 H new ATOM 0 HA ARG A 28 8.850 1.188 7.410 1.00 0.67 H new ATOM 0 HB2 ARG A 28 11.242 1.012 8.063 1.00 0.77 H new ATOM 0 HB3 ARG A 28 11.098 2.511 8.960 1.00 0.77 H new ATOM 0 HG2 ARG A 28 9.709 1.539 10.621 1.00 0.84 H new ATOM 0 HG3 ARG A 28 9.239 0.201 9.591 1.00 0.84 H new ATOM 0 HD2 ARG A 28 10.949 -0.336 11.439 1.00 1.55 H new ATOM 0 HD3 ARG A 28 11.351 -0.891 9.826 1.00 1.55 H new ATOM 0 HE ARG A 28 13.134 0.618 9.716 1.00 2.53 H new ATOM 0 HH11 ARG A 28 11.241 1.246 12.647 1.00 3.08 H new ATOM 0 HH12 ARG A 28 12.439 2.361 13.313 1.00 3.08 H new ATOM 0 HH21 ARG A 28 14.640 2.081 10.542 1.00 4.64 H new ATOM 0 HH22 ARG A 28 14.372 2.835 12.117 1.00 4.64 H new ATOM 539 N ARG A 29 8.854 4.205 8.789 1.00 0.64 N ATOM 540 CA ARG A 29 8.002 5.159 9.489 1.00 0.68 C ATOM 541 C ARG A 29 6.727 5.428 8.702 1.00 0.65 C ATOM 542 O ARG A 29 5.643 5.340 9.265 1.00 0.67 O ATOM 543 CB ARG A 29 8.738 6.477 9.757 1.00 0.90 C ATOM 544 CG ARG A 29 7.949 7.399 10.709 1.00 1.24 C ATOM 545 CD ARG A 29 7.547 6.755 12.047 1.00 2.53 C ATOM 546 NE ARG A 29 8.658 5.985 12.630 1.00 3.58 N ATOM 547 CZ ARG A 29 8.761 5.567 13.899 1.00 5.03 C ATOM 548 NH1 ARG A 29 7.779 5.803 14.774 1.00 5.63 N ATOM 549 NH2 ARG A 29 9.863 4.911 14.282 1.00 6.43 N ATOM 0 H ARG A 29 9.811 4.528 8.645 1.00 0.64 H new ATOM 0 HA ARG A 29 7.737 4.713 10.448 1.00 0.68 H new ATOM 0 HB2 ARG A 29 9.717 6.264 10.187 1.00 0.90 H new ATOM 0 HB3 ARG A 29 8.911 6.994 8.813 1.00 0.90 H new ATOM 0 HG2 ARG A 29 8.550 8.285 10.915 1.00 1.24 H new ATOM 0 HG3 ARG A 29 7.047 7.737 10.199 1.00 1.24 H new ATOM 0 HD2 ARG A 29 7.234 7.531 12.746 1.00 2.53 H new ATOM 0 HD3 ARG A 29 6.690 6.100 11.894 1.00 2.53 H new ATOM 0 HE ARG A 29 9.427 5.745 12.005 1.00 3.58 H new ATOM 0 HH11 ARG A 29 6.942 6.305 14.478 1.00 5.63 H new ATOM 0 HH12 ARG A 29 7.866 5.481 15.738 1.00 5.63 H new ATOM 0 HH21 ARG A 29 10.611 4.735 13.611 1.00 6.43 H new ATOM 0 HH22 ARG A 29 9.955 4.587 15.245 1.00 6.43 H new ATOM 563 N ARG A 30 6.869 5.730 7.411 1.00 0.68 N ATOM 564 CA ARG A 30 5.745 5.785 6.499 1.00 0.63 C ATOM 565 C ARG A 30 4.847 4.534 6.562 1.00 0.57 C ATOM 566 O ARG A 30 3.665 4.687 6.831 1.00 0.69 O ATOM 567 CB ARG A 30 6.247 6.099 5.084 1.00 0.68 C ATOM 568 CG ARG A 30 5.148 6.642 4.167 1.00 1.00 C ATOM 569 CD ARG A 30 4.672 8.046 4.505 1.00 0.90 C ATOM 570 NE ARG A 30 3.341 8.296 3.925 1.00 1.48 N ATOM 571 CZ ARG A 30 3.124 8.900 2.750 1.00 1.93 C ATOM 572 NH1 ARG A 30 4.161 9.162 1.944 1.00 2.59 N ATOM 573 NH2 ARG A 30 1.883 9.229 2.379 1.00 2.58 N ATOM 0 H ARG A 30 7.767 5.942 6.977 1.00 0.68 H new ATOM 0 HA ARG A 30 5.090 6.596 6.816 1.00 0.63 H new ATOM 0 HB2 ARG A 30 7.055 6.828 5.144 1.00 0.68 H new ATOM 0 HB3 ARG A 30 6.666 5.194 4.644 1.00 0.68 H new ATOM 0 HG2 ARG A 30 5.514 6.635 3.140 1.00 1.00 H new ATOM 0 HG3 ARG A 30 4.295 5.965 4.206 1.00 1.00 H new ATOM 0 HD2 ARG A 30 4.633 8.172 5.587 1.00 0.90 H new ATOM 0 HD3 ARG A 30 5.384 8.779 4.125 1.00 0.90 H new ATOM 0 HE ARG A 30 2.527 7.987 4.456 1.00 1.48 H new ATOM 0 HH11 ARG A 30 5.106 8.902 2.227 1.00 2.59 H new ATOM 0 HH12 ARG A 30 4.006 9.622 1.047 1.00 2.59 H new ATOM 0 HH21 ARG A 30 1.095 9.020 2.992 1.00 2.58 H new ATOM 0 HH22 ARG A 30 1.724 9.689 1.483 1.00 2.58 H new ATOM 587 N ARG A 31 5.353 3.314 6.317 1.00 0.48 N ATOM 588 CA ARG A 31 4.544 2.087 6.360 1.00 0.52 C ATOM 589 C ARG A 31 3.709 2.024 7.650 1.00 0.54 C ATOM 590 O ARG A 31 2.501 1.802 7.599 1.00 0.53 O ATOM 591 CB ARG A 31 5.406 0.828 6.176 1.00 0.57 C ATOM 592 CG ARG A 31 4.604 -0.304 5.503 1.00 0.70 C ATOM 593 CD ARG A 31 5.393 -1.618 5.477 1.00 0.84 C ATOM 594 NE ARG A 31 6.780 -1.394 5.034 1.00 1.33 N ATOM 595 CZ ARG A 31 7.877 -1.927 5.596 1.00 2.20 C ATOM 596 NH1 ARG A 31 7.770 -2.966 6.432 1.00 2.85 N ATOM 597 NH2 ARG A 31 9.082 -1.415 5.312 1.00 3.04 N ATOM 0 H ARG A 31 6.333 3.152 6.084 1.00 0.48 H new ATOM 0 HA ARG A 31 3.851 2.118 5.519 1.00 0.52 H new ATOM 0 HB2 ARG A 31 6.280 1.068 5.570 1.00 0.57 H new ATOM 0 HB3 ARG A 31 5.773 0.491 7.145 1.00 0.57 H new ATOM 0 HG2 ARG A 31 3.666 -0.453 6.037 1.00 0.70 H new ATOM 0 HG3 ARG A 31 4.348 -0.013 4.484 1.00 0.70 H new ATOM 0 HD2 ARG A 31 5.393 -2.066 6.471 1.00 0.84 H new ATOM 0 HD3 ARG A 31 4.904 -2.326 4.808 1.00 0.84 H new ATOM 0 HE ARG A 31 6.919 -0.781 4.231 1.00 1.33 H new ATOM 0 HH11 ARG A 31 6.852 -3.357 6.645 1.00 2.85 H new ATOM 0 HH12 ARG A 31 8.606 -3.367 6.856 1.00 2.85 H new ATOM 0 HH21 ARG A 31 9.162 -0.625 4.672 1.00 3.04 H new ATOM 0 HH22 ARG A 31 9.919 -1.815 5.736 1.00 3.04 H new ATOM 611 N ILE A 32 4.345 2.302 8.791 1.00 0.56 N ATOM 612 CA ILE A 32 3.650 2.355 10.069 1.00 0.66 C ATOM 613 C ILE A 32 2.601 3.480 10.049 1.00 0.70 C ATOM 614 O ILE A 32 1.431 3.237 10.338 1.00 0.75 O ATOM 615 CB ILE A 32 4.666 2.464 11.231 1.00 0.74 C ATOM 616 CG1 ILE A 32 5.342 1.114 11.555 1.00 0.71 C ATOM 617 CG2 ILE A 32 3.989 2.892 12.539 1.00 1.02 C ATOM 618 CD1 ILE A 32 6.491 0.717 10.628 1.00 1.69 C ATOM 0 H ILE A 32 5.345 2.494 8.850 1.00 0.56 H new ATOM 0 HA ILE A 32 3.102 1.428 10.239 1.00 0.66 H new ATOM 0 HB ILE A 32 5.394 3.198 10.887 1.00 0.74 H new ATOM 0 HG12 ILE A 32 5.719 1.152 12.577 1.00 0.71 H new ATOM 0 HG13 ILE A 32 4.585 0.331 11.523 1.00 0.71 H new ATOM 0 HG21 ILE A 32 4.735 2.957 13.331 1.00 1.02 H new ATOM 0 HG22 ILE A 32 3.518 3.866 12.403 1.00 1.02 H new ATOM 0 HG23 ILE A 32 3.232 2.158 12.814 1.00 1.02 H new ATOM 0 HD11 ILE A 32 6.896 -0.245 10.942 1.00 1.69 H new ATOM 0 HD12 ILE A 32 6.123 0.640 9.605 1.00 1.69 H new ATOM 0 HD13 ILE A 32 7.275 1.473 10.675 1.00 1.69 H new ATOM 630 N GLU A 33 2.988 4.719 9.722 1.00 0.78 N ATOM 631 CA GLU A 33 2.076 5.857 9.780 1.00 0.91 C ATOM 632 C GLU A 33 0.832 5.561 8.948 1.00 0.79 C ATOM 633 O GLU A 33 -0.287 5.678 9.438 1.00 0.80 O ATOM 634 CB GLU A 33 2.764 7.193 9.411 1.00 1.03 C ATOM 635 CG GLU A 33 2.564 7.663 7.959 1.00 1.00 C ATOM 636 CD GLU A 33 3.317 8.936 7.613 1.00 1.53 C ATOM 637 OE1 GLU A 33 4.371 9.176 8.240 1.00 3.34 O ATOM 638 OE2 GLU A 33 2.865 9.595 6.651 1.00 1.97 O ATOM 0 H GLU A 33 3.931 4.955 9.414 1.00 0.78 H new ATOM 0 HA GLU A 33 1.757 5.995 10.813 1.00 0.91 H new ATOM 0 HB2 GLU A 33 2.393 7.969 10.080 1.00 1.03 H new ATOM 0 HB3 GLU A 33 3.833 7.095 9.599 1.00 1.03 H new ATOM 0 HG2 GLU A 33 2.883 6.869 7.284 1.00 1.00 H new ATOM 0 HG3 GLU A 33 1.500 7.823 7.783 1.00 1.00 H new ATOM 645 N ILE A 34 1.038 5.130 7.703 1.00 0.69 N ATOM 646 CA ILE A 34 -0.013 4.828 6.762 1.00 0.56 C ATOM 647 C ILE A 34 -0.845 3.651 7.294 1.00 0.44 C ATOM 648 O ILE A 34 -2.067 3.674 7.176 1.00 0.49 O ATOM 649 CB ILE A 34 0.608 4.703 5.355 1.00 0.72 C ATOM 650 CG1 ILE A 34 -0.344 5.052 4.209 1.00 0.84 C ATOM 651 CG2 ILE A 34 1.288 3.363 5.094 1.00 1.46 C ATOM 652 CD1 ILE A 34 -1.177 3.874 3.742 1.00 1.86 C ATOM 0 H ILE A 34 1.972 4.981 7.321 1.00 0.69 H new ATOM 0 HA ILE A 34 -0.749 5.625 6.654 1.00 0.56 H new ATOM 0 HB ILE A 34 1.385 5.467 5.366 1.00 0.72 H new ATOM 0 HG12 ILE A 34 -1.009 5.854 4.530 1.00 0.84 H new ATOM 0 HG13 ILE A 34 0.235 5.435 3.369 1.00 0.84 H new ATOM 0 HG21 ILE A 34 1.699 3.354 4.084 1.00 1.46 H new ATOM 0 HG22 ILE A 34 2.093 3.217 5.815 1.00 1.46 H new ATOM 0 HG23 ILE A 34 0.559 2.559 5.196 1.00 1.46 H new ATOM 0 HD11 ILE A 34 -1.830 4.190 2.928 1.00 1.86 H new ATOM 0 HD12 ILE A 34 -0.519 3.079 3.391 1.00 1.86 H new ATOM 0 HD13 ILE A 34 -1.782 3.505 4.570 1.00 1.86 H new ATOM 664 N ALA A 35 -0.219 2.672 7.966 1.00 0.45 N ATOM 665 CA ALA A 35 -0.940 1.593 8.638 1.00 0.52 C ATOM 666 C ALA A 35 -2.071 2.139 9.510 1.00 0.72 C ATOM 667 O ALA A 35 -3.217 1.714 9.356 1.00 0.93 O ATOM 668 CB ALA A 35 0.006 0.704 9.458 1.00 0.52 C ATOM 0 H ALA A 35 0.795 2.611 8.055 1.00 0.45 H new ATOM 0 HA ALA A 35 -1.385 0.971 7.862 1.00 0.52 H new ATOM 0 HB1 ALA A 35 -0.567 -0.087 9.943 1.00 0.52 H new ATOM 0 HB2 ALA A 35 0.751 0.260 8.798 1.00 0.52 H new ATOM 0 HB3 ALA A 35 0.506 1.307 10.216 1.00 0.52 H new ATOM 674 N HIS A 36 -1.762 3.089 10.402 1.00 0.85 N ATOM 675 CA HIS A 36 -2.755 3.633 11.329 1.00 1.14 C ATOM 676 C HIS A 36 -3.645 4.659 10.639 1.00 0.94 C ATOM 677 O HIS A 36 -4.865 4.614 10.763 1.00 1.28 O ATOM 678 CB HIS A 36 -2.110 4.274 12.556 1.00 1.47 C ATOM 679 CG HIS A 36 -1.025 3.443 13.172 1.00 2.39 C ATOM 680 ND1 HIS A 36 -1.167 2.312 13.943 1.00 4.12 N ATOM 681 CD2 HIS A 36 0.306 3.703 13.047 1.00 2.98 C ATOM 682 CE1 HIS A 36 0.070 1.909 14.282 1.00 5.16 C ATOM 683 NE2 HIS A 36 1.000 2.733 13.773 1.00 4.70 N ATOM 0 H HIS A 36 -0.831 3.495 10.499 1.00 0.85 H new ATOM 0 HA HIS A 36 -3.360 2.789 11.660 1.00 1.14 H new ATOM 0 HB2 HIS A 36 -1.697 5.243 12.274 1.00 1.47 H new ATOM 0 HB3 HIS A 36 -2.880 4.461 13.304 1.00 1.47 H new ATOM 0 HD1 HIS A 36 -2.045 1.864 14.207 1.00 4.12 H new ATOM 0 HD2 HIS A 36 0.746 4.514 12.486 1.00 2.98 H new ATOM 0 HE1 HIS A 36 0.287 1.039 14.883 1.00 5.16 H new ATOM 691 N ALA A 37 -3.012 5.606 9.937 1.00 0.55 N ATOM 692 CA ALA A 37 -3.672 6.683 9.214 1.00 0.41 C ATOM 693 C ALA A 37 -4.760 6.133 8.303 1.00 0.45 C ATOM 694 O ALA A 37 -5.781 6.788 8.105 1.00 0.73 O ATOM 695 CB ALA A 37 -2.642 7.491 8.421 1.00 0.62 C ATOM 0 H ALA A 37 -1.996 5.639 9.858 1.00 0.55 H new ATOM 0 HA ALA A 37 -4.149 7.348 9.933 1.00 0.41 H new ATOM 0 HB1 ALA A 37 -3.146 8.294 7.883 1.00 0.62 H new ATOM 0 HB2 ALA A 37 -1.908 7.917 9.105 1.00 0.62 H new ATOM 0 HB3 ALA A 37 -2.138 6.838 7.709 1.00 0.62 H new ATOM 701 N LEU A 38 -4.527 4.933 7.761 1.00 0.40 N ATOM 702 CA LEU A 38 -5.488 4.222 6.951 1.00 0.45 C ATOM 703 C LEU A 38 -6.291 3.239 7.811 1.00 0.59 C ATOM 704 O LEU A 38 -7.361 3.627 8.268 1.00 1.25 O ATOM 705 CB LEU A 38 -4.747 3.651 5.732 1.00 0.40 C ATOM 706 CG LEU A 38 -5.487 3.802 4.401 1.00 0.58 C ATOM 707 CD1 LEU A 38 -6.038 5.220 4.210 1.00 0.65 C ATOM 708 CD2 LEU A 38 -4.458 3.550 3.292 1.00 0.67 C ATOM 0 H LEU A 38 -3.647 4.431 7.882 1.00 0.40 H new ATOM 0 HA LEU A 38 -6.264 4.869 6.542 1.00 0.45 H new ATOM 0 HB2 LEU A 38 -3.778 4.143 5.650 1.00 0.40 H new ATOM 0 HB3 LEU A 38 -4.553 2.593 5.906 1.00 0.40 H new ATOM 0 HG LEU A 38 -6.325 3.105 4.378 1.00 0.58 H new ATOM 0 HD11 LEU A 38 -6.556 5.283 3.253 1.00 0.65 H new ATOM 0 HD12 LEU A 38 -6.735 5.451 5.016 1.00 0.65 H new ATOM 0 HD13 LEU A 38 -5.216 5.935 4.226 1.00 0.65 H new ATOM 0 HD21 LEU A 38 -4.940 3.647 2.319 1.00 0.67 H new ATOM 0 HD22 LEU A 38 -3.652 4.279 3.371 1.00 0.67 H new ATOM 0 HD23 LEU A 38 -4.050 2.545 3.396 1.00 0.67 H new ATOM 720 N SER A 39 -5.795 2.012 8.052 1.00 1.06 N ATOM 721 CA SER A 39 -6.411 0.961 8.879 1.00 1.25 C ATOM 722 C SER A 39 -5.876 -0.438 8.518 1.00 0.99 C ATOM 723 O SER A 39 -6.663 -1.351 8.263 1.00 1.11 O ATOM 724 CB SER A 39 -7.953 0.958 8.788 1.00 1.81 C ATOM 725 OG SER A 39 -8.387 0.884 7.440 1.00 3.65 O ATOM 0 H SER A 39 -4.906 1.712 7.653 1.00 1.06 H new ATOM 0 HA SER A 39 -6.132 1.197 9.906 1.00 1.25 H new ATOM 0 HB2 SER A 39 -8.351 0.112 9.348 1.00 1.81 H new ATOM 0 HB3 SER A 39 -8.349 1.862 9.251 1.00 1.81 H new ATOM 0 HG SER A 39 -7.608 0.848 6.847 1.00 3.65 H new ATOM 731 N LEU A 40 -4.554 -0.630 8.499 1.00 0.74 N ATOM 732 CA LEU A 40 -3.918 -1.900 8.167 1.00 0.57 C ATOM 733 C LEU A 40 -2.678 -2.093 9.048 1.00 0.41 C ATOM 734 O LEU A 40 -2.550 -1.432 10.074 1.00 0.56 O ATOM 735 CB LEU A 40 -3.585 -1.901 6.668 1.00 0.64 C ATOM 736 CG LEU A 40 -4.774 -2.261 5.777 1.00 0.81 C ATOM 737 CD1 LEU A 40 -4.436 -1.880 4.338 1.00 0.90 C ATOM 738 CD2 LEU A 40 -5.151 -3.746 5.848 1.00 0.97 C ATOM 0 H LEU A 40 -3.887 0.109 8.719 1.00 0.74 H new ATOM 0 HA LEU A 40 -4.584 -2.740 8.364 1.00 0.57 H new ATOM 0 HB2 LEU A 40 -3.216 -0.915 6.386 1.00 0.64 H new ATOM 0 HB3 LEU A 40 -2.777 -2.609 6.484 1.00 0.64 H new ATOM 0 HG LEU A 40 -5.640 -1.706 6.137 1.00 0.81 H new ATOM 0 HD11 LEU A 40 -5.275 -2.131 3.689 1.00 0.90 H new ATOM 0 HD12 LEU A 40 -4.241 -0.809 4.281 1.00 0.90 H new ATOM 0 HD13 LEU A 40 -3.551 -2.428 4.015 1.00 0.90 H new ATOM 0 HD21 LEU A 40 -6.001 -3.937 5.194 1.00 0.97 H new ATOM 0 HD22 LEU A 40 -4.304 -4.352 5.528 1.00 0.97 H new ATOM 0 HD23 LEU A 40 -5.416 -4.005 6.873 1.00 0.97 H new ATOM 750 N THR A 41 -1.791 -3.019 8.668 1.00 0.55 N ATOM 751 CA THR A 41 -0.549 -3.342 9.349 1.00 0.65 C ATOM 752 C THR A 41 0.567 -3.463 8.315 1.00 0.56 C ATOM 753 O THR A 41 0.307 -3.583 7.117 1.00 0.59 O ATOM 754 CB THR A 41 -0.709 -4.687 10.065 1.00 0.79 C ATOM 755 OG1 THR A 41 -1.186 -5.649 9.144 1.00 1.03 O ATOM 756 CG2 THR A 41 -1.676 -4.587 11.243 1.00 1.00 C ATOM 0 H THR A 41 -1.935 -3.588 7.834 1.00 0.55 H new ATOM 0 HA THR A 41 -0.307 -2.561 10.070 1.00 0.65 H new ATOM 0 HB THR A 41 0.265 -4.983 10.455 1.00 0.79 H new ATOM 0 HG1 THR A 41 -1.289 -6.512 9.596 1.00 1.03 H new ATOM 0 HG21 THR A 41 -1.763 -5.560 11.726 1.00 1.00 H new ATOM 0 HG22 THR A 41 -1.300 -3.858 11.961 1.00 1.00 H new ATOM 0 HG23 THR A 41 -2.655 -4.271 10.884 1.00 1.00 H new ATOM 764 N GLU A 42 1.807 -3.496 8.797 1.00 0.54 N ATOM 765 CA GLU A 42 3.012 -3.514 7.984 1.00 0.57 C ATOM 766 C GLU A 42 2.966 -4.638 6.959 1.00 0.54 C ATOM 767 O GLU A 42 3.206 -4.421 5.771 1.00 0.56 O ATOM 768 CB GLU A 42 4.257 -3.639 8.889 1.00 0.72 C ATOM 769 CG GLU A 42 4.153 -2.808 10.174 1.00 1.61 C ATOM 770 CD GLU A 42 3.510 -1.465 9.888 1.00 2.97 C ATOM 771 OE1 GLU A 42 4.082 -0.748 9.041 1.00 3.77 O ATOM 772 OE2 GLU A 42 2.412 -1.261 10.446 1.00 4.32 O ATOM 0 H GLU A 42 2.003 -3.511 9.798 1.00 0.54 H new ATOM 0 HA GLU A 42 3.074 -2.574 7.435 1.00 0.57 H new ATOM 0 HB2 GLU A 42 4.404 -4.687 9.152 1.00 0.72 H new ATOM 0 HB3 GLU A 42 5.138 -3.324 8.330 1.00 0.72 H new ATOM 0 HG2 GLU A 42 3.566 -3.348 10.917 1.00 1.61 H new ATOM 0 HG3 GLU A 42 5.146 -2.659 10.599 1.00 1.61 H new ATOM 779 N ARG A 43 2.677 -5.850 7.435 1.00 0.57 N ATOM 780 CA ARG A 43 2.655 -7.035 6.598 1.00 0.59 C ATOM 781 C ARG A 43 1.565 -6.882 5.546 1.00 0.54 C ATOM 782 O ARG A 43 1.811 -7.138 4.373 1.00 0.56 O ATOM 783 CB ARG A 43 2.478 -8.294 7.464 1.00 0.68 C ATOM 784 CG ARG A 43 1.940 -9.495 6.668 1.00 2.08 C ATOM 785 CD ARG A 43 2.127 -10.810 7.440 1.00 2.48 C ATOM 786 NE ARG A 43 3.539 -11.238 7.506 1.00 3.61 N ATOM 787 CZ ARG A 43 4.180 -11.991 6.592 1.00 4.86 C ATOM 788 NH1 ARG A 43 3.566 -12.337 5.456 1.00 5.15 N ATOM 789 NH2 ARG A 43 5.438 -12.392 6.815 1.00 6.30 N ATOM 0 H ARG A 43 2.452 -6.030 8.413 1.00 0.57 H new ATOM 0 HA ARG A 43 3.605 -7.150 6.075 1.00 0.59 H new ATOM 0 HB2 ARG A 43 3.436 -8.560 7.910 1.00 0.68 H new ATOM 0 HB3 ARG A 43 1.795 -8.072 8.284 1.00 0.68 H new ATOM 0 HG2 ARG A 43 0.882 -9.346 6.452 1.00 2.08 H new ATOM 0 HG3 ARG A 43 2.455 -9.558 5.709 1.00 2.08 H new ATOM 0 HD2 ARG A 43 1.741 -10.690 8.452 1.00 2.48 H new ATOM 0 HD3 ARG A 43 1.536 -11.593 6.964 1.00 2.48 H new ATOM 0 HE ARG A 43 4.078 -10.936 8.318 1.00 3.61 H new ATOM 0 HH11 ARG A 43 2.609 -12.031 5.280 1.00 5.15 H new ATOM 0 HH12 ARG A 43 4.054 -12.907 4.766 1.00 5.15 H new ATOM 0 HH21 ARG A 43 5.912 -12.127 7.678 1.00 6.30 H new ATOM 0 HH22 ARG A 43 5.922 -12.962 6.122 1.00 6.30 H new ATOM 803 N GLN A 44 0.368 -6.478 5.964 1.00 0.50 N ATOM 804 CA GLN A 44 -0.775 -6.401 5.071 1.00 0.49 C ATOM 805 C GLN A 44 -0.528 -5.350 3.990 1.00 0.41 C ATOM 806 O GLN A 44 -0.642 -5.641 2.801 1.00 0.41 O ATOM 807 CB GLN A 44 -2.034 -6.104 5.884 1.00 0.52 C ATOM 808 CG GLN A 44 -2.361 -7.235 6.869 1.00 1.25 C ATOM 809 CD GLN A 44 -2.917 -8.459 6.158 1.00 1.77 C ATOM 810 OE1 GLN A 44 -2.189 -9.395 5.850 1.00 3.15 O ATOM 811 NE2 GLN A 44 -4.222 -8.466 5.903 1.00 1.92 N ATOM 0 H GLN A 44 0.168 -6.198 6.924 1.00 0.50 H new ATOM 0 HA GLN A 44 -0.918 -7.356 4.565 1.00 0.49 H new ATOM 0 HB2 GLN A 44 -1.900 -5.172 6.433 1.00 0.52 H new ATOM 0 HB3 GLN A 44 -2.876 -5.957 5.208 1.00 0.52 H new ATOM 0 HG2 GLN A 44 -1.461 -7.511 7.418 1.00 1.25 H new ATOM 0 HG3 GLN A 44 -3.085 -6.880 7.603 1.00 1.25 H new ATOM 0 HE21 GLN A 44 -4.799 -7.669 6.173 1.00 1.92 H new ATOM 0 HE22 GLN A 44 -4.646 -9.268 5.437 1.00 1.92 H new ATOM 820 N ILE A 45 -0.142 -4.137 4.389 1.00 0.40 N ATOM 821 CA ILE A 45 0.217 -3.096 3.440 1.00 0.39 C ATOM 822 C ILE A 45 1.311 -3.618 2.511 1.00 0.37 C ATOM 823 O ILE A 45 1.171 -3.539 1.291 1.00 0.35 O ATOM 824 CB ILE A 45 0.590 -1.800 4.188 1.00 0.47 C ATOM 825 CG1 ILE A 45 -0.711 -1.225 4.778 1.00 0.74 C ATOM 826 CG2 ILE A 45 1.276 -0.782 3.271 1.00 0.46 C ATOM 827 CD1 ILE A 45 -0.633 0.241 5.192 1.00 0.58 C ATOM 0 H ILE A 45 -0.072 -3.856 5.367 1.00 0.40 H new ATOM 0 HA ILE A 45 -0.632 -2.836 2.808 1.00 0.39 H new ATOM 0 HB ILE A 45 1.309 -2.022 4.976 1.00 0.47 H new ATOM 0 HG12 ILE A 45 -1.508 -1.338 4.043 1.00 0.74 H new ATOM 0 HG13 ILE A 45 -0.993 -1.819 5.648 1.00 0.74 H new ATOM 0 HG21 ILE A 45 1.520 0.114 3.841 1.00 0.46 H new ATOM 0 HG22 ILE A 45 2.191 -1.215 2.866 1.00 0.46 H new ATOM 0 HG23 ILE A 45 0.606 -0.520 2.452 1.00 0.46 H new ATOM 0 HD11 ILE A 45 -1.595 0.557 5.595 1.00 0.58 H new ATOM 0 HD12 ILE A 45 0.138 0.364 5.953 1.00 0.58 H new ATOM 0 HD13 ILE A 45 -0.386 0.852 4.324 1.00 0.58 H new ATOM 839 N LYS A 46 2.387 -4.183 3.066 1.00 0.40 N ATOM 840 CA LYS A 46 3.461 -4.716 2.247 1.00 0.42 C ATOM 841 C LYS A 46 2.938 -5.761 1.250 1.00 0.38 C ATOM 842 O LYS A 46 3.342 -5.720 0.095 1.00 0.40 O ATOM 843 CB LYS A 46 4.604 -5.246 3.123 1.00 0.49 C ATOM 844 CG LYS A 46 5.850 -5.592 2.288 1.00 0.54 C ATOM 845 CD LYS A 46 6.170 -7.093 2.346 1.00 1.93 C ATOM 846 CE LYS A 46 6.780 -7.528 3.688 1.00 2.76 C ATOM 847 NZ LYS A 46 8.179 -7.076 3.844 1.00 2.83 N ATOM 0 H LYS A 46 2.530 -4.279 4.071 1.00 0.40 H new ATOM 0 HA LYS A 46 3.874 -3.904 1.648 1.00 0.42 H new ATOM 0 HB2 LYS A 46 4.865 -4.498 3.872 1.00 0.49 H new ATOM 0 HB3 LYS A 46 4.269 -6.133 3.661 1.00 0.49 H new ATOM 0 HG2 LYS A 46 5.689 -5.293 1.252 1.00 0.54 H new ATOM 0 HG3 LYS A 46 6.704 -5.023 2.655 1.00 0.54 H new ATOM 0 HD2 LYS A 46 5.256 -7.660 2.168 1.00 1.93 H new ATOM 0 HD3 LYS A 46 6.862 -7.342 1.541 1.00 1.93 H new ATOM 0 HE2 LYS A 46 6.179 -7.128 4.504 1.00 2.76 H new ATOM 0 HE3 LYS A 46 6.741 -8.614 3.767 1.00 2.76 H new ATOM 0 HZ1 LYS A 46 8.551 -7.408 4.756 1.00 2.83 H new ATOM 0 HZ2 LYS A 46 8.757 -7.464 3.072 1.00 2.83 H new ATOM 0 HZ3 LYS A 46 8.214 -6.037 3.813 1.00 2.83 H new ATOM 861 N ILE A 47 2.057 -6.677 1.666 1.00 0.38 N ATOM 862 CA ILE A 47 1.406 -7.654 0.790 1.00 0.38 C ATOM 863 C ILE A 47 0.653 -6.940 -0.332 1.00 0.34 C ATOM 864 O ILE A 47 0.861 -7.249 -1.505 1.00 0.34 O ATOM 865 CB ILE A 47 0.488 -8.594 1.603 1.00 0.44 C ATOM 866 CG1 ILE A 47 1.351 -9.632 2.342 1.00 0.52 C ATOM 867 CG2 ILE A 47 -0.548 -9.304 0.712 1.00 0.61 C ATOM 868 CD1 ILE A 47 0.549 -10.448 3.362 1.00 1.76 C ATOM 0 H ILE A 47 1.771 -6.761 2.642 1.00 0.38 H new ATOM 0 HA ILE A 47 2.169 -8.279 0.326 1.00 0.38 H new ATOM 0 HB ILE A 47 -0.066 -7.988 2.320 1.00 0.44 H new ATOM 0 HG12 ILE A 47 1.801 -10.308 1.615 1.00 0.52 H new ATOM 0 HG13 ILE A 47 2.168 -9.122 2.852 1.00 0.52 H new ATOM 0 HG21 ILE A 47 -1.171 -9.954 1.326 1.00 0.61 H new ATOM 0 HG22 ILE A 47 -1.174 -8.561 0.219 1.00 0.61 H new ATOM 0 HG23 ILE A 47 -0.033 -9.901 -0.041 1.00 0.61 H new ATOM 0 HD11 ILE A 47 1.207 -11.164 3.853 1.00 1.76 H new ATOM 0 HD12 ILE A 47 0.120 -9.778 4.108 1.00 1.76 H new ATOM 0 HD13 ILE A 47 -0.252 -10.982 2.851 1.00 1.76 H new ATOM 880 N TRP A 48 -0.233 -6.004 0.006 1.00 0.33 N ATOM 881 CA TRP A 48 -1.012 -5.306 -1.003 1.00 0.31 C ATOM 882 C TRP A 48 -0.090 -4.633 -2.013 1.00 0.29 C ATOM 883 O TRP A 48 -0.252 -4.813 -3.219 1.00 0.30 O ATOM 884 CB TRP A 48 -1.941 -4.290 -0.348 1.00 0.33 C ATOM 885 CG TRP A 48 -2.867 -3.610 -1.302 1.00 0.37 C ATOM 886 CD1 TRP A 48 -4.146 -3.960 -1.566 1.00 0.56 C ATOM 887 CD2 TRP A 48 -2.566 -2.490 -2.182 1.00 0.34 C ATOM 888 NE1 TRP A 48 -4.658 -3.129 -2.541 1.00 0.61 N ATOM 889 CE2 TRP A 48 -3.725 -2.201 -2.958 1.00 0.45 C ATOM 890 CE3 TRP A 48 -1.430 -1.680 -2.386 1.00 0.31 C ATOM 891 CZ2 TRP A 48 -3.749 -1.155 -3.893 1.00 0.44 C ATOM 892 CZ3 TRP A 48 -1.422 -0.669 -3.356 1.00 0.35 C ATOM 893 CH2 TRP A 48 -2.592 -0.383 -4.073 1.00 0.38 C ATOM 0 H TRP A 48 -0.425 -5.716 0.966 1.00 0.33 H new ATOM 0 HA TRP A 48 -1.626 -6.032 -1.536 1.00 0.31 H new ATOM 0 HB2 TRP A 48 -2.531 -4.793 0.418 1.00 0.33 H new ATOM 0 HB3 TRP A 48 -1.339 -3.535 0.158 1.00 0.33 H new ATOM 0 HD1 TRP A 48 -4.684 -4.765 -1.088 1.00 0.56 H new ATOM 0 HE1 TRP A 48 -5.608 -3.192 -2.908 1.00 0.61 H new ATOM 0 HE3 TRP A 48 -0.549 -1.842 -1.783 1.00 0.31 H new ATOM 0 HZ2 TRP A 48 -4.642 -0.948 -4.464 1.00 0.44 H new ATOM 0 HZ3 TRP A 48 -0.517 -0.112 -3.551 1.00 0.35 H new ATOM 0 HH2 TRP A 48 -2.603 0.441 -4.772 1.00 0.38 H new ATOM 904 N PHE A 49 0.894 -3.880 -1.515 1.00 0.30 N ATOM 905 CA PHE A 49 1.892 -3.247 -2.362 1.00 0.34 C ATOM 906 C PHE A 49 2.612 -4.300 -3.193 1.00 0.35 C ATOM 907 O PHE A 49 2.849 -4.079 -4.375 1.00 0.37 O ATOM 908 CB PHE A 49 2.882 -2.421 -1.534 1.00 0.42 C ATOM 909 CG PHE A 49 2.460 -0.977 -1.350 1.00 0.49 C ATOM 910 CD1 PHE A 49 2.710 -0.036 -2.366 1.00 1.56 C ATOM 911 CD2 PHE A 49 1.837 -0.562 -0.163 1.00 1.88 C ATOM 912 CE1 PHE A 49 2.286 1.297 -2.214 1.00 1.47 C ATOM 913 CE2 PHE A 49 1.489 0.786 0.016 1.00 2.05 C ATOM 914 CZ PHE A 49 1.599 1.686 -1.054 1.00 0.88 C ATOM 0 H PHE A 49 1.016 -3.696 -0.519 1.00 0.30 H new ATOM 0 HA PHE A 49 1.385 -2.558 -3.038 1.00 0.34 H new ATOM 0 HB2 PHE A 49 2.999 -2.884 -0.554 1.00 0.42 H new ATOM 0 HB3 PHE A 49 3.858 -2.447 -2.018 1.00 0.42 H new ATOM 0 HD1 PHE A 49 3.228 -0.338 -3.264 1.00 1.56 H new ATOM 0 HD2 PHE A 49 1.625 -1.281 0.614 1.00 1.88 H new ATOM 0 HE1 PHE A 49 2.489 2.020 -2.990 1.00 1.47 H new ATOM 0 HE2 PHE A 49 1.137 1.130 0.977 1.00 2.05 H new ATOM 0 HZ PHE A 49 1.159 2.670 -0.986 1.00 0.88 H new ATOM 924 N GLN A 50 2.948 -5.446 -2.597 1.00 0.37 N ATOM 925 CA GLN A 50 3.592 -6.541 -3.299 1.00 0.43 C ATOM 926 C GLN A 50 2.729 -6.966 -4.475 1.00 0.43 C ATOM 927 O GLN A 50 3.251 -7.172 -5.559 1.00 0.48 O ATOM 928 CB GLN A 50 3.872 -7.727 -2.360 1.00 0.48 C ATOM 929 CG GLN A 50 5.375 -7.915 -2.125 1.00 0.72 C ATOM 930 CD GLN A 50 5.684 -9.134 -1.260 1.00 0.90 C ATOM 931 OE1 GLN A 50 6.579 -9.911 -1.570 1.00 1.82 O ATOM 932 NE2 GLN A 50 4.962 -9.315 -0.157 1.00 1.61 N ATOM 0 H GLN A 50 2.777 -5.634 -1.609 1.00 0.37 H new ATOM 0 HA GLN A 50 4.557 -6.197 -3.671 1.00 0.43 H new ATOM 0 HB2 GLN A 50 3.371 -7.563 -1.406 1.00 0.48 H new ATOM 0 HB3 GLN A 50 3.453 -8.638 -2.788 1.00 0.48 H new ATOM 0 HG2 GLN A 50 5.879 -8.018 -3.086 1.00 0.72 H new ATOM 0 HG3 GLN A 50 5.779 -7.023 -1.647 1.00 0.72 H new ATOM 0 HE21 GLN A 50 4.222 -8.655 0.082 1.00 1.61 H new ATOM 0 HE22 GLN A 50 5.149 -10.113 0.450 1.00 1.61 H new ATOM 941 N ASN A 51 1.419 -7.082 -4.271 1.00 0.46 N ATOM 942 CA ASN A 51 0.501 -7.519 -5.315 1.00 0.49 C ATOM 943 C ASN A 51 0.369 -6.444 -6.399 1.00 0.55 C ATOM 944 O ASN A 51 0.475 -6.728 -7.593 1.00 0.61 O ATOM 945 CB ASN A 51 -0.864 -7.884 -4.700 1.00 0.53 C ATOM 946 CG ASN A 51 -1.424 -9.215 -5.202 1.00 0.64 C ATOM 947 OD1 ASN A 51 -0.927 -9.813 -6.151 1.00 1.15 O ATOM 948 ND2 ASN A 51 -2.479 -9.705 -4.557 1.00 0.78 N ATOM 0 H ASN A 51 0.967 -6.876 -3.380 1.00 0.46 H new ATOM 0 HA ASN A 51 0.901 -8.413 -5.792 1.00 0.49 H new ATOM 0 HB2 ASN A 51 -0.765 -7.927 -3.615 1.00 0.53 H new ATOM 0 HB3 ASN A 51 -1.578 -7.091 -4.924 1.00 0.53 H new ATOM 0 HD21 ASN A 51 -2.889 -10.592 -4.849 1.00 0.78 H new ATOM 0 HD22 ASN A 51 -2.878 -9.193 -3.770 1.00 0.78 H new ATOM 955 N ARG A 52 0.121 -5.195 -5.989 1.00 0.53 N ATOM 956 CA ARG A 52 -0.024 -4.068 -6.904 1.00 0.52 C ATOM 957 C ARG A 52 1.252 -3.928 -7.756 1.00 0.52 C ATOM 958 O ARG A 52 1.181 -3.765 -8.975 1.00 0.50 O ATOM 959 CB ARG A 52 -0.410 -2.800 -6.103 1.00 0.59 C ATOM 960 CG ARG A 52 -0.820 -1.580 -6.955 1.00 0.77 C ATOM 961 CD ARG A 52 -2.315 -1.401 -7.288 1.00 1.28 C ATOM 962 NE ARG A 52 -3.036 -2.669 -7.415 1.00 2.00 N ATOM 963 CZ ARG A 52 -3.031 -3.432 -8.511 1.00 3.05 C ATOM 964 NH1 ARG A 52 -2.405 -2.997 -9.611 1.00 3.22 N ATOM 965 NH2 ARG A 52 -3.612 -4.635 -8.474 1.00 4.80 N ATOM 0 H ARG A 52 0.015 -4.941 -5.007 1.00 0.53 H new ATOM 0 HA ARG A 52 -0.836 -4.232 -7.612 1.00 0.52 H new ATOM 0 HB2 ARG A 52 -1.235 -3.049 -5.435 1.00 0.59 H new ATOM 0 HB3 ARG A 52 0.434 -2.516 -5.475 1.00 0.59 H new ATOM 0 HG2 ARG A 52 -0.483 -0.682 -6.437 1.00 0.77 H new ATOM 0 HG3 ARG A 52 -0.272 -1.630 -7.896 1.00 0.77 H new ATOM 0 HD2 ARG A 52 -2.784 -0.801 -6.509 1.00 1.28 H new ATOM 0 HD3 ARG A 52 -2.408 -0.843 -8.220 1.00 1.28 H new ATOM 0 HE ARG A 52 -3.578 -2.991 -6.613 1.00 2.00 H new ATOM 0 HH11 ARG A 52 -1.938 -2.090 -9.607 1.00 3.22 H new ATOM 0 HH12 ARG A 52 -2.395 -3.572 -10.453 1.00 3.22 H new ATOM 0 HH21 ARG A 52 -4.053 -4.962 -7.615 1.00 4.80 H new ATOM 0 HH22 ARG A 52 -3.614 -5.226 -9.305 1.00 4.80 H new ATOM 979 N ARG A 53 2.418 -4.044 -7.113 1.00 0.59 N ATOM 980 CA ARG A 53 3.732 -4.005 -7.742 1.00 0.53 C ATOM 981 C ARG A 53 3.986 -5.234 -8.621 1.00 0.54 C ATOM 982 O ARG A 53 4.482 -5.099 -9.740 1.00 0.62 O ATOM 983 CB ARG A 53 4.813 -3.853 -6.666 1.00 0.76 C ATOM 984 CG ARG A 53 6.220 -3.719 -7.267 1.00 1.18 C ATOM 985 CD ARG A 53 6.782 -2.298 -7.219 1.00 1.88 C ATOM 986 NE ARG A 53 8.093 -2.273 -7.886 1.00 2.97 N ATOM 987 CZ ARG A 53 9.172 -1.547 -7.546 1.00 3.57 C ATOM 988 NH1 ARG A 53 9.151 -0.706 -6.506 1.00 3.47 N ATOM 989 NH2 ARG A 53 10.276 -1.654 -8.297 1.00 5.05 N ATOM 0 H ARG A 53 2.469 -4.172 -6.102 1.00 0.59 H new ATOM 0 HA ARG A 53 3.768 -3.141 -8.405 1.00 0.53 H new ATOM 0 HB2 ARG A 53 4.595 -2.975 -6.057 1.00 0.76 H new ATOM 0 HB3 ARG A 53 4.785 -4.717 -6.002 1.00 0.76 H new ATOM 0 HG2 ARG A 53 6.897 -4.385 -6.733 1.00 1.18 H new ATOM 0 HG3 ARG A 53 6.195 -4.054 -8.304 1.00 1.18 H new ATOM 0 HD2 ARG A 53 6.097 -1.607 -7.710 1.00 1.88 H new ATOM 0 HD3 ARG A 53 6.880 -1.968 -6.185 1.00 1.88 H new ATOM 0 HE ARG A 53 8.195 -2.877 -8.702 1.00 2.97 H new ATOM 0 HH11 ARG A 53 8.302 -0.604 -5.950 1.00 3.47 H new ATOM 0 HH12 ARG A 53 9.984 -0.167 -6.269 1.00 3.47 H new ATOM 0 HH21 ARG A 53 10.284 -2.276 -9.106 1.00 5.05 H new ATOM 0 HH22 ARG A 53 11.108 -1.114 -8.060 1.00 5.05 H new ATOM 1003 N MET A 54 3.668 -6.429 -8.121 1.00 0.56 N ATOM 1004 CA MET A 54 3.795 -7.672 -8.864 1.00 0.59 C ATOM 1005 C MET A 54 3.076 -7.502 -10.189 1.00 0.55 C ATOM 1006 O MET A 54 3.671 -7.699 -11.249 1.00 0.64 O ATOM 1007 CB MET A 54 3.227 -8.850 -8.056 1.00 0.69 C ATOM 1008 CG MET A 54 2.938 -10.088 -8.915 1.00 0.83 C ATOM 1009 SD MET A 54 2.950 -11.663 -8.017 1.00 1.13 S ATOM 1010 CE MET A 54 1.314 -12.303 -8.437 1.00 2.61 C ATOM 0 H MET A 54 3.310 -6.556 -7.174 1.00 0.56 H new ATOM 0 HA MET A 54 4.845 -7.899 -9.048 1.00 0.59 H new ATOM 0 HB2 MET A 54 3.934 -9.118 -7.270 1.00 0.69 H new ATOM 0 HB3 MET A 54 2.307 -8.535 -7.564 1.00 0.69 H new ATOM 0 HG2 MET A 54 1.964 -9.964 -9.388 1.00 0.83 H new ATOM 0 HG3 MET A 54 3.677 -10.137 -9.715 1.00 0.83 H new ATOM 0 HE1 MET A 54 1.168 -13.271 -7.958 1.00 2.61 H new ATOM 0 HE2 MET A 54 0.551 -11.607 -8.089 1.00 2.61 H new ATOM 0 HE3 MET A 54 1.235 -12.417 -9.518 1.00 2.61 H new ATOM 1020 N LYS A 55 1.811 -7.091 -10.128 1.00 0.52 N ATOM 1021 CA LYS A 55 1.069 -6.890 -11.347 1.00 0.67 C ATOM 1022 C LYS A 55 1.735 -5.832 -12.234 1.00 0.68 C ATOM 1023 O LYS A 55 1.784 -6.023 -13.441 1.00 0.78 O ATOM 1024 CB LYS A 55 -0.402 -6.604 -11.060 1.00 0.81 C ATOM 1025 CG LYS A 55 -1.159 -6.774 -12.380 1.00 1.23 C ATOM 1026 CD LYS A 55 -2.284 -7.819 -12.310 1.00 1.71 C ATOM 1027 CE LYS A 55 -3.518 -7.282 -11.593 1.00 2.28 C ATOM 1028 NZ LYS A 55 -4.019 -6.081 -12.295 1.00 3.23 N ATOM 0 H LYS A 55 1.299 -6.898 -9.267 1.00 0.52 H new ATOM 0 HA LYS A 55 1.088 -7.818 -11.919 1.00 0.67 H new ATOM 0 HB2 LYS A 55 -0.787 -7.288 -10.304 1.00 0.81 H new ATOM 0 HB3 LYS A 55 -0.529 -5.594 -10.670 1.00 0.81 H new ATOM 0 HG2 LYS A 55 -1.583 -5.814 -12.673 1.00 1.23 H new ATOM 0 HG3 LYS A 55 -0.454 -7.062 -13.160 1.00 1.23 H new ATOM 0 HD2 LYS A 55 -2.556 -8.127 -13.320 1.00 1.71 H new ATOM 0 HD3 LYS A 55 -1.922 -8.708 -11.793 1.00 1.71 H new ATOM 0 HE2 LYS A 55 -4.294 -8.047 -11.562 1.00 2.28 H new ATOM 0 HE3 LYS A 55 -3.272 -7.035 -10.560 1.00 2.28 H new ATOM 0 HZ1 LYS A 55 -5.051 -6.021 -12.186 1.00 3.23 H new ATOM 0 HZ2 LYS A 55 -3.578 -5.232 -11.888 1.00 3.23 H new ATOM 0 HZ3 LYS A 55 -3.781 -6.145 -13.305 1.00 3.23 H new ATOM 1042 N TRP A 56 2.293 -4.759 -11.664 1.00 0.65 N ATOM 1043 CA TRP A 56 3.061 -3.764 -12.411 1.00 0.70 C ATOM 1044 C TRP A 56 4.039 -4.428 -13.402 1.00 0.86 C ATOM 1045 O TRP A 56 3.900 -4.277 -14.613 1.00 1.06 O ATOM 1046 CB TRP A 56 3.750 -2.798 -11.431 1.00 0.76 C ATOM 1047 CG TRP A 56 3.732 -1.347 -11.793 1.00 0.81 C ATOM 1048 CD1 TRP A 56 2.641 -0.555 -11.794 1.00 0.89 C ATOM 1049 CD2 TRP A 56 4.826 -0.512 -12.275 1.00 0.90 C ATOM 1050 NE1 TRP A 56 2.997 0.725 -12.161 1.00 1.00 N ATOM 1051 CE2 TRP A 56 4.317 0.792 -12.540 1.00 1.01 C ATOM 1052 CE3 TRP A 56 6.177 -0.750 -12.601 1.00 1.05 C ATOM 1053 CZ2 TRP A 56 5.103 1.806 -13.103 1.00 1.19 C ATOM 1054 CZ3 TRP A 56 6.937 0.221 -13.280 1.00 1.34 C ATOM 1055 CH2 TRP A 56 6.404 1.499 -13.529 1.00 1.38 C ATOM 0 H TRP A 56 2.223 -4.558 -10.667 1.00 0.65 H new ATOM 0 HA TRP A 56 2.382 -3.175 -13.027 1.00 0.70 H new ATOM 0 HB2 TRP A 56 3.279 -2.911 -10.455 1.00 0.76 H new ATOM 0 HB3 TRP A 56 4.789 -3.108 -11.321 1.00 0.76 H new ATOM 0 HD1 TRP A 56 1.640 -0.875 -11.545 1.00 0.89 H new ATOM 0 HE1 TRP A 56 2.361 1.522 -12.152 1.00 1.00 H new ATOM 0 HE3 TRP A 56 6.634 -1.689 -12.326 1.00 1.05 H new ATOM 0 HZ2 TRP A 56 4.714 2.808 -13.207 1.00 1.19 H new ATOM 0 HZ3 TRP A 56 7.937 -0.017 -13.612 1.00 1.34 H new ATOM 0 HH2 TRP A 56 6.994 2.241 -14.046 1.00 1.38 H new ATOM 1066 N LYS A 57 4.998 -5.225 -12.915 1.00 0.90 N ATOM 1067 CA LYS A 57 5.960 -5.931 -13.780 1.00 1.11 C ATOM 1068 C LYS A 57 5.312 -6.996 -14.682 1.00 1.23 C ATOM 1069 O LYS A 57 5.937 -7.470 -15.641 1.00 1.63 O ATOM 1070 CB LYS A 57 7.111 -6.523 -12.942 1.00 1.20 C ATOM 1071 CG LYS A 57 8.351 -5.618 -12.958 1.00 1.60 C ATOM 1072 CD LYS A 57 8.061 -4.226 -12.378 1.00 1.89 C ATOM 1073 CE LYS A 57 9.110 -3.191 -12.806 1.00 3.28 C ATOM 1074 NZ LYS A 57 8.983 -2.842 -14.239 1.00 4.93 N ATOM 0 H LYS A 57 5.131 -5.400 -11.919 1.00 0.90 H new ATOM 0 HA LYS A 57 6.369 -5.184 -14.461 1.00 1.11 H new ATOM 0 HB2 LYS A 57 6.777 -6.664 -11.914 1.00 1.20 H new ATOM 0 HB3 LYS A 57 7.374 -7.507 -13.330 1.00 1.20 H new ATOM 0 HG2 LYS A 57 9.150 -6.089 -12.385 1.00 1.60 H new ATOM 0 HG3 LYS A 57 8.711 -5.515 -13.982 1.00 1.60 H new ATOM 0 HD2 LYS A 57 7.074 -3.897 -12.703 1.00 1.89 H new ATOM 0 HD3 LYS A 57 8.034 -4.286 -11.290 1.00 1.89 H new ATOM 0 HE2 LYS A 57 9.001 -2.291 -12.201 1.00 3.28 H new ATOM 0 HE3 LYS A 57 10.108 -3.584 -12.614 1.00 3.28 H new ATOM 0 HZ1 LYS A 57 9.406 -1.907 -14.407 1.00 4.93 H new ATOM 0 HZ2 LYS A 57 9.476 -3.554 -14.815 1.00 4.93 H new ATOM 0 HZ3 LYS A 57 7.977 -2.820 -14.503 1.00 4.93 H new ATOM 1088 N LYS A 58 4.070 -7.370 -14.381 1.00 1.00 N ATOM 1089 CA LYS A 58 3.260 -8.275 -15.177 1.00 1.19 C ATOM 1090 C LYS A 58 2.406 -7.505 -16.209 1.00 1.30 C ATOM 1091 O LYS A 58 1.918 -8.135 -17.143 1.00 1.58 O ATOM 1092 CB LYS A 58 2.433 -9.154 -14.216 1.00 1.18 C ATOM 1093 CG LYS A 58 2.625 -10.669 -14.393 1.00 2.06 C ATOM 1094 CD LYS A 58 1.812 -11.240 -15.569 1.00 2.65 C ATOM 1095 CE LYS A 58 2.641 -11.481 -16.836 1.00 3.62 C ATOM 1096 NZ LYS A 58 3.497 -12.681 -16.725 1.00 3.89 N ATOM 0 H LYS A 58 3.588 -7.037 -13.546 1.00 1.00 H new ATOM 0 HA LYS A 58 3.892 -8.931 -15.776 1.00 1.19 H new ATOM 0 HB2 LYS A 58 2.691 -8.888 -13.191 1.00 1.18 H new ATOM 0 HB3 LYS A 58 1.377 -8.919 -14.350 1.00 1.18 H new ATOM 0 HG2 LYS A 58 3.682 -10.881 -14.552 1.00 2.06 H new ATOM 0 HG3 LYS A 58 2.333 -11.177 -13.474 1.00 2.06 H new ATOM 0 HD2 LYS A 58 1.356 -12.181 -15.260 1.00 2.65 H new ATOM 0 HD3 LYS A 58 0.999 -10.553 -15.804 1.00 2.65 H new ATOM 0 HE2 LYS A 58 1.972 -11.592 -17.690 1.00 3.62 H new ATOM 0 HE3 LYS A 58 3.265 -10.609 -17.031 1.00 3.62 H new ATOM 0 HZ1 LYS A 58 4.038 -12.804 -17.604 1.00 3.89 H new ATOM 0 HZ2 LYS A 58 4.154 -12.566 -15.927 1.00 3.89 H new ATOM 0 HZ3 LYS A 58 2.902 -13.519 -16.565 1.00 3.89 H new ATOM 1110 N GLU A 59 2.270 -6.174 -16.072 1.00 1.29 N ATOM 1111 CA GLU A 59 1.438 -5.284 -16.880 1.00 1.47 C ATOM 1112 C GLU A 59 2.136 -3.909 -17.022 1.00 1.36 C ATOM 1113 O GLU A 59 1.611 -2.894 -16.568 1.00 2.09 O ATOM 1114 CB GLU A 59 0.037 -5.106 -16.233 1.00 2.14 C ATOM 1115 CG GLU A 59 -0.858 -6.361 -16.158 1.00 3.03 C ATOM 1116 CD GLU A 59 -2.329 -6.028 -15.837 1.00 3.67 C ATOM 1117 OE1 GLU A 59 -3.070 -5.813 -16.813 1.00 4.17 O ATOM 1118 OE2 GLU A 59 -2.724 -5.994 -14.641 1.00 4.45 O ATOM 0 H GLU A 59 2.773 -5.665 -15.345 1.00 1.29 H new ATOM 0 HA GLU A 59 1.305 -5.727 -17.867 1.00 1.47 H new ATOM 0 HB2 GLU A 59 0.176 -4.726 -15.221 1.00 2.14 H new ATOM 0 HB3 GLU A 59 -0.500 -4.338 -16.790 1.00 2.14 H new ATOM 0 HG2 GLU A 59 -0.810 -6.893 -17.108 1.00 3.03 H new ATOM 0 HG3 GLU A 59 -0.468 -7.035 -15.395 1.00 3.03 H new ATOM 1125 N ASN A 60 3.312 -3.853 -17.667 1.00 1.83 N ATOM 1126 CA ASN A 60 4.037 -2.603 -17.949 1.00 2.48 C ATOM 1127 C ASN A 60 4.153 -2.359 -19.453 1.00 3.96 C ATOM 1128 O ASN A 60 5.261 -2.301 -19.980 1.00 4.96 O ATOM 1129 CB ASN A 60 5.444 -2.600 -17.297 1.00 3.10 C ATOM 1130 CG ASN A 60 5.516 -2.134 -15.848 1.00 2.90 C ATOM 1131 OD1 ASN A 60 6.429 -2.525 -15.115 1.00 4.15 O ATOM 1132 ND2 ASN A 60 4.628 -1.236 -15.439 1.00 2.23 N ATOM 0 H ASN A 60 3.792 -4.684 -18.012 1.00 1.83 H new ATOM 0 HA ASN A 60 3.457 -1.791 -17.509 1.00 2.48 H new ATOM 0 HB2 ASN A 60 5.849 -3.611 -17.352 1.00 3.10 H new ATOM 0 HB3 ASN A 60 6.096 -1.963 -17.894 1.00 3.10 H new ATOM 0 HD21 ASN A 60 4.690 -0.850 -14.497 1.00 2.23 H new ATOM 0 HD22 ASN A 60 3.884 -0.932 -16.067 1.00 2.23 H new ATOM 1139 N LYS A 61 3.021 -2.192 -20.148 1.00 4.92 N ATOM 1140 CA LYS A 61 3.013 -1.991 -21.599 1.00 6.67 C ATOM 1141 C LYS A 61 3.925 -3.041 -22.258 1.00 6.99 C ATOM 1142 O LYS A 61 4.802 -2.738 -23.063 1.00 7.76 O ATOM 1143 CB LYS A 61 3.357 -0.519 -21.910 1.00 7.55 C ATOM 1144 CG LYS A 61 3.538 -0.234 -23.412 1.00 8.75 C ATOM 1145 CD LYS A 61 3.079 1.176 -23.829 1.00 10.40 C ATOM 1146 CE LYS A 61 2.102 1.129 -25.016 1.00 11.94 C ATOM 1147 NZ LYS A 61 0.886 0.340 -24.709 1.00 12.46 N ATOM 0 H LYS A 61 2.094 -2.193 -19.723 1.00 4.92 H new ATOM 0 HA LYS A 61 2.026 -2.152 -22.033 1.00 6.67 H new ATOM 0 HB2 LYS A 61 2.566 0.121 -21.520 1.00 7.55 H new ATOM 0 HB3 LYS A 61 4.273 -0.249 -21.384 1.00 7.55 H new ATOM 0 HG2 LYS A 61 4.589 -0.357 -23.673 1.00 8.75 H new ATOM 0 HG3 LYS A 61 2.978 -0.974 -23.984 1.00 8.75 H new ATOM 0 HD2 LYS A 61 2.600 1.668 -22.983 1.00 10.40 H new ATOM 0 HD3 LYS A 61 3.948 1.777 -24.097 1.00 10.40 H new ATOM 0 HE2 LYS A 61 1.815 2.145 -25.289 1.00 11.94 H new ATOM 0 HE3 LYS A 61 2.605 0.697 -25.881 1.00 11.94 H new ATOM 0 HZ1 LYS A 61 0.121 0.614 -25.358 1.00 12.46 H new ATOM 0 HZ2 LYS A 61 1.091 -0.673 -24.824 1.00 12.46 H new ATOM 0 HZ3 LYS A 61 0.591 0.525 -23.729 1.00 12.46 H new ATOM 1161 N THR A 62 3.740 -4.296 -21.850 1.00 6.79 N ATOM 1162 CA THR A 62 4.557 -5.417 -22.266 1.00 7.51 C ATOM 1163 C THR A 62 3.745 -6.684 -22.010 1.00 8.74 C ATOM 1164 O THR A 62 2.565 -6.597 -21.677 1.00 9.62 O ATOM 1165 CB THR A 62 5.911 -5.403 -21.525 1.00 7.06 C ATOM 1166 OG1 THR A 62 6.738 -6.438 -22.028 1.00 7.52 O ATOM 1167 CG2 THR A 62 5.792 -5.563 -20.000 1.00 6.56 C ATOM 0 H THR A 62 2.996 -4.560 -21.204 1.00 6.79 H new ATOM 0 HA THR A 62 4.805 -5.364 -23.326 1.00 7.51 H new ATOM 0 HB THR A 62 6.344 -4.419 -21.708 1.00 7.06 H new ATOM 0 HG1 THR A 62 7.598 -6.427 -21.558 1.00 7.52 H new ATOM 0 HG21 THR A 62 6.786 -5.543 -19.553 1.00 6.56 H new ATOM 0 HG22 THR A 62 5.195 -4.746 -19.594 1.00 6.56 H new ATOM 0 HG23 THR A 62 5.310 -6.513 -19.770 1.00 6.56 H new ATOM 1175 N LYS A 63 4.393 -7.845 -22.126 1.00 9.36 N ATOM 1176 CA LYS A 63 3.801 -9.151 -21.902 1.00 10.85 C ATOM 1177 C LYS A 63 2.545 -9.319 -22.767 1.00 12.08 C ATOM 1178 O LYS A 63 1.469 -9.625 -22.264 1.00 12.25 O ATOM 1179 CB LYS A 63 3.523 -9.354 -20.406 1.00 10.98 C ATOM 1180 CG LYS A 63 4.743 -9.152 -19.496 1.00 10.87 C ATOM 1181 CD LYS A 63 5.810 -10.250 -19.642 1.00 11.71 C ATOM 1182 CE LYS A 63 6.593 -10.433 -18.330 1.00 11.92 C ATOM 1183 NZ LYS A 63 7.266 -9.194 -17.877 1.00 12.08 N ATOM 0 H LYS A 63 5.378 -7.896 -22.388 1.00 9.36 H new ATOM 0 HA LYS A 63 4.501 -9.929 -22.205 1.00 10.85 H new ATOM 0 HB2 LYS A 63 2.738 -8.663 -20.099 1.00 10.98 H new ATOM 0 HB3 LYS A 63 3.137 -10.362 -20.255 1.00 10.98 H new ATOM 0 HG2 LYS A 63 5.196 -8.186 -19.719 1.00 10.87 H new ATOM 0 HG3 LYS A 63 4.410 -9.117 -18.459 1.00 10.87 H new ATOM 0 HD2 LYS A 63 5.334 -11.190 -19.920 1.00 11.71 H new ATOM 0 HD3 LYS A 63 6.497 -9.990 -20.447 1.00 11.71 H new ATOM 0 HE2 LYS A 63 5.911 -10.774 -17.551 1.00 11.92 H new ATOM 0 HE3 LYS A 63 7.339 -11.216 -18.465 1.00 11.92 H new ATOM 0 HZ1 LYS A 63 8.214 -9.426 -17.517 1.00 12.08 H new ATOM 0 HZ2 LYS A 63 7.351 -8.533 -18.676 1.00 12.08 H new ATOM 0 HZ3 LYS A 63 6.707 -8.752 -17.120 1.00 12.08 H new ATOM 1197 N GLY A 64 2.711 -9.130 -24.079 1.00 13.23 N ATOM 1198 CA GLY A 64 1.621 -9.230 -25.038 1.00 14.76 C ATOM 1199 C GLY A 64 0.680 -8.032 -24.945 1.00 15.20 C ATOM 1200 O GLY A 64 -0.529 -8.223 -24.898 1.00 15.97 O ATOM 0 H GLY A 64 3.611 -8.903 -24.502 1.00 13.23 H new ATOM 0 HA2 GLY A 64 2.028 -9.296 -26.047 1.00 14.76 H new ATOM 0 HA3 GLY A 64 1.061 -10.148 -24.859 1.00 14.76 H new ATOM 1204 N GLU A 65 1.233 -6.811 -24.958 1.00 15.07 N ATOM 1205 CA GLU A 65 0.445 -5.581 -24.915 1.00 15.86 C ATOM 1206 C GLU A 65 1.204 -4.425 -25.596 1.00 16.09 C ATOM 1207 O GLU A 65 1.740 -3.542 -24.920 1.00 15.65 O ATOM 1208 CB GLU A 65 0.046 -5.287 -23.453 1.00 15.84 C ATOM 1209 CG GLU A 65 -1.375 -4.714 -23.348 1.00 16.64 C ATOM 1210 CD GLU A 65 -2.439 -5.755 -23.681 1.00 17.88 C ATOM 1211 OE1 GLU A 65 -2.778 -6.529 -22.761 1.00 17.88 O ATOM 1212 OE2 GLU A 65 -2.896 -5.747 -24.845 1.00 19.02 O ATOM 0 H GLU A 65 2.240 -6.653 -24.999 1.00 15.07 H new ATOM 0 HA GLU A 65 -0.478 -5.699 -25.483 1.00 15.86 H new ATOM 0 HB2 GLU A 65 0.111 -6.204 -22.868 1.00 15.84 H new ATOM 0 HB3 GLU A 65 0.754 -4.581 -23.019 1.00 15.84 H new ATOM 0 HG2 GLU A 65 -1.540 -4.338 -22.338 1.00 16.64 H new ATOM 0 HG3 GLU A 65 -1.474 -3.865 -24.025 1.00 16.64 H new ATOM 1219 N PRO A 66 1.301 -4.430 -26.938 1.00 17.04 N ATOM 1220 CA PRO A 66 2.077 -3.445 -27.671 1.00 17.68 C ATOM 1221 C PRO A 66 1.384 -2.079 -27.667 1.00 18.74 C ATOM 1222 O PRO A 66 2.023 -1.069 -27.380 1.00 18.76 O ATOM 1223 CB PRO A 66 2.256 -4.011 -29.084 1.00 18.62 C ATOM 1224 CG PRO A 66 1.110 -5.009 -29.258 1.00 19.07 C ATOM 1225 CD PRO A 66 0.712 -5.415 -27.835 1.00 17.86 C ATOM 0 HA PRO A 66 3.048 -3.271 -27.208 1.00 17.68 H new ATOM 0 HB2 PRO A 66 2.209 -3.222 -29.834 1.00 18.62 H new ATOM 0 HB3 PRO A 66 3.225 -4.499 -29.194 1.00 18.62 H new ATOM 0 HG2 PRO A 66 0.271 -4.557 -29.788 1.00 19.07 H new ATOM 0 HG3 PRO A 66 1.426 -5.874 -29.841 1.00 19.07 H new ATOM 0 HD2 PRO A 66 -0.373 -5.436 -27.728 1.00 17.86 H new ATOM 0 HD3 PRO A 66 1.075 -6.416 -27.602 1.00 17.86 H new ATOM 1233 N GLY A 67 0.089 -2.045 -27.989 1.00 19.89 N ATOM 1234 CA GLY A 67 -0.702 -0.827 -28.080 1.00 21.30 C ATOM 1235 C GLY A 67 -1.664 -0.741 -26.900 1.00 21.44 C ATOM 1236 O GLY A 67 -1.292 -0.132 -25.898 1.00 20.96 O ATOM 0 H GLY A 67 -0.447 -2.887 -28.198 1.00 19.89 H new ATOM 0 HA2 GLY A 67 -0.045 0.043 -28.089 1.00 21.30 H new ATOM 0 HA3 GLY A 67 -1.260 -0.815 -29.016 1.00 21.30 H new TER 1240 GLY A 67