USER MOD reduce.3.24.130724 H: found=0, std=0, add=621, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 618 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 10 SER OG : rot 105:sc= -2.21! USER MOD Set 1.2: A 64 MET CE :methyl 173:sc= -0.371 (180deg=-0.667) USER MOD Set 2.1: A 53 CYS SG : rot 180:sc= 0.0262 USER MOD Set 2.2: A 57 CYS SG : rot -24:sc= -0.101 USER MOD Set 3.1: A 32 GLN : amide:sc= -9.48! C(o=-12!,f=-21!) USER MOD Set 3.2: A 72 ASN : amide:sc= -2.8 K(o=-12,f=-20!) USER MOD Set 4.1: A 12 CYS SG : rot -165:sc= -8.12! USER MOD Set 4.2: A 17 CYS SG : rot 180:sc= -0.326 USER MOD Single : A 6 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.039) USER MOD Single : A 7 TYR OH : rot 30:sc= 0.218 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 179:sc= 1.21 (180deg=1.2) USER MOD Single : A 27 HIS : no HE2:sc= 0.851 K(o=0.85,f=-3.7!) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 THR OG1 : rot -14:sc= 0.66 USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 50 THR OG1 : rot 180:sc= 0.142 USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 TYR OH : rot 180:sc= 0 USER MOD Single : A 74 THR OG1 : rot 180:sc= -0.134 USER MOD Single : A 77 GLN : amide:sc= 0.202 X(o=0.2,f=-0.078) USER MOD Single : A 79 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 80 LYS NZ :NH3+ -174:sc= -1.45 (180deg=-1.61) USER MOD Single : A 85 TYR OH : rot -174:sc= -2.19! USER MOD ----------------------------------------------------------------- ATOM 79 N LYS A 6 11.317 -4.477 3.100 1.00 1.95 N ATOM 80 CA LYS A 6 10.958 -4.507 1.689 1.00 1.86 C ATOM 81 C LYS A 6 9.623 -5.207 1.483 1.00 1.59 C ATOM 82 O LYS A 6 9.491 -6.151 0.710 1.00 2.36 O ATOM 83 CB LYS A 6 12.062 -5.186 0.875 1.00 2.32 C ATOM 84 CG LYS A 6 12.286 -6.657 1.225 1.00 2.95 C ATOM 85 CD LYS A 6 13.045 -6.841 2.535 1.00 3.15 C ATOM 86 CE LYS A 6 14.412 -6.169 2.484 1.00 3.81 C ATOM 87 NZ LYS A 6 15.320 -6.798 1.487 1.00 4.58 N ATOM 0 HA LYS A 6 10.853 -3.480 1.338 1.00 1.86 H new ATOM 0 HB2 LYS A 6 11.816 -5.110 -0.184 1.00 2.32 H new ATOM 0 HB3 LYS A 6 12.995 -4.643 1.025 1.00 2.32 H new ATOM 0 HG2 LYS A 6 11.322 -7.161 1.295 1.00 2.95 H new ATOM 0 HG3 LYS A 6 12.839 -7.138 0.418 1.00 2.95 H new ATOM 0 HD2 LYS A 6 12.463 -6.423 3.356 1.00 3.15 H new ATOM 0 HD3 LYS A 6 13.168 -7.904 2.740 1.00 3.15 H new ATOM 0 HE2 LYS A 6 14.286 -5.114 2.241 1.00 3.81 H new ATOM 0 HE3 LYS A 6 14.873 -6.216 3.471 1.00 3.81 H new ATOM 0 HZ1 LYS A 6 16.266 -6.373 1.562 1.00 4.58 H new ATOM 0 HZ2 LYS A 6 15.384 -7.819 1.672 1.00 4.58 H new ATOM 0 HZ3 LYS A 6 14.945 -6.642 0.529 1.00 4.58 H new ATOM 101 N TYR A 7 8.649 -4.725 2.213 1.00 0.92 N ATOM 102 CA TYR A 7 7.308 -5.259 2.206 1.00 0.79 C ATOM 103 C TYR A 7 6.574 -4.995 0.894 1.00 0.68 C ATOM 104 O TYR A 7 6.274 -3.849 0.589 1.00 0.66 O ATOM 105 CB TYR A 7 6.555 -4.567 3.305 1.00 0.97 C ATOM 106 CG TYR A 7 7.458 -4.100 4.374 1.00 1.07 C ATOM 107 CD1 TYR A 7 8.144 -4.993 5.166 1.00 1.30 C ATOM 108 CD2 TYR A 7 7.599 -2.760 4.599 1.00 1.17 C ATOM 109 CE1 TYR A 7 8.965 -4.553 6.163 1.00 1.48 C ATOM 110 CE2 TYR A 7 8.401 -2.299 5.586 1.00 1.31 C ATOM 111 CZ TYR A 7 9.179 -3.264 6.341 1.00 1.41 C ATOM 112 OH TYR A 7 9.931 -2.745 7.380 1.00 1.64 O ATOM 0 H TYR A 7 8.768 -3.932 2.844 1.00 0.92 H new ATOM 0 HA TYR A 7 7.366 -6.339 2.338 1.00 0.79 H new ATOM 0 HB2 TYR A 7 6.009 -3.718 2.894 1.00 0.97 H new ATOM 0 HB3 TYR A 7 5.816 -5.249 3.725 1.00 0.97 H new ATOM 0 HD1 TYR A 7 8.031 -6.054 4.996 1.00 1.30 H new ATOM 0 HD2 TYR A 7 7.062 -2.058 3.979 1.00 1.17 H new ATOM 0 HE1 TYR A 7 9.445 -5.269 6.814 1.00 1.48 H new ATOM 0 HE2 TYR A 7 8.461 -1.243 5.806 1.00 1.31 H new ATOM 0 HH TYR A 7 10.623 -3.390 7.637 1.00 1.64 H new ATOM 122 N PRO A 8 6.274 -6.027 0.101 1.00 0.74 N ATOM 123 CA PRO A 8 5.398 -5.879 -1.065 1.00 0.77 C ATOM 124 C PRO A 8 3.940 -5.645 -0.652 1.00 0.68 C ATOM 125 O PRO A 8 3.396 -6.390 0.169 1.00 0.72 O ATOM 126 CB PRO A 8 5.521 -7.232 -1.783 1.00 0.94 C ATOM 127 CG PRO A 8 6.725 -7.882 -1.195 1.00 1.02 C ATOM 128 CD PRO A 8 6.796 -7.392 0.218 1.00 0.93 C ATOM 0 HA PRO A 8 5.680 -5.025 -1.681 1.00 0.77 H new ATOM 0 HB2 PRO A 8 4.630 -7.841 -1.629 1.00 0.94 H new ATOM 0 HB3 PRO A 8 5.633 -7.097 -2.859 1.00 0.94 H new ATOM 0 HG2 PRO A 8 6.641 -8.968 -1.230 1.00 1.02 H new ATOM 0 HG3 PRO A 8 7.625 -7.614 -1.749 1.00 1.02 H new ATOM 0 HD2 PRO A 8 6.193 -8.002 0.891 1.00 0.93 H new ATOM 0 HD3 PRO A 8 7.816 -7.406 0.603 1.00 0.93 H new ATOM 136 N ILE A 9 3.309 -4.635 -1.238 1.00 0.68 N ATOM 137 CA ILE A 9 1.957 -4.236 -0.863 1.00 0.70 C ATOM 138 C ILE A 9 0.895 -5.176 -1.448 1.00 0.79 C ATOM 139 O ILE A 9 1.124 -5.860 -2.446 1.00 1.11 O ATOM 140 CB ILE A 9 1.692 -2.774 -1.310 1.00 0.84 C ATOM 141 CG1 ILE A 9 1.312 -1.885 -0.119 1.00 1.35 C ATOM 142 CG2 ILE A 9 0.628 -2.693 -2.392 1.00 1.32 C ATOM 143 CD1 ILE A 9 0.032 -2.290 0.578 1.00 1.52 C ATOM 0 H ILE A 9 3.717 -4.071 -1.983 1.00 0.68 H new ATOM 0 HA ILE A 9 1.882 -4.302 0.222 1.00 0.70 H new ATOM 0 HB ILE A 9 2.625 -2.402 -1.733 1.00 0.84 H new ATOM 0 HG12 ILE A 9 2.127 -1.900 0.605 1.00 1.35 H new ATOM 0 HG13 ILE A 9 1.213 -0.856 -0.466 1.00 1.35 H new ATOM 0 HG21 ILE A 9 0.475 -1.651 -2.674 1.00 1.32 H new ATOM 0 HG22 ILE A 9 0.952 -3.262 -3.264 1.00 1.32 H new ATOM 0 HG23 ILE A 9 -0.307 -3.108 -2.015 1.00 1.32 H new ATOM 0 HD11 ILE A 9 -0.162 -1.609 1.407 1.00 1.52 H new ATOM 0 HD12 ILE A 9 -0.797 -2.246 -0.129 1.00 1.52 H new ATOM 0 HD13 ILE A 9 0.131 -3.307 0.959 1.00 1.52 H new ATOM 155 N SER A 10 -0.260 -5.207 -0.791 1.00 0.68 N ATOM 156 CA SER A 10 -1.393 -6.012 -1.207 1.00 0.79 C ATOM 157 C SER A 10 -2.687 -5.236 -0.968 1.00 0.87 C ATOM 158 O SER A 10 -3.153 -5.124 0.165 1.00 0.97 O ATOM 159 CB SER A 10 -1.412 -7.321 -0.422 1.00 0.85 C ATOM 160 OG SER A 10 -0.134 -7.931 -0.440 1.00 1.45 O ATOM 0 H SER A 10 -0.433 -4.665 0.056 1.00 0.68 H new ATOM 0 HA SER A 10 -1.306 -6.240 -2.269 1.00 0.79 H new ATOM 0 HB2 SER A 10 -1.715 -7.130 0.607 1.00 0.85 H new ATOM 0 HB3 SER A 10 -2.150 -7.998 -0.851 1.00 0.85 H new ATOM 0 HG SER A 10 0.299 -7.809 0.431 1.00 1.45 H new ATOM 166 N VAL A 11 -3.220 -4.661 -2.038 1.00 1.02 N ATOM 167 CA VAL A 11 -4.420 -3.823 -1.975 1.00 1.21 C ATOM 168 C VAL A 11 -5.548 -4.432 -2.795 1.00 1.30 C ATOM 169 O VAL A 11 -5.359 -4.701 -3.978 1.00 1.56 O ATOM 170 CB VAL A 11 -4.147 -2.407 -2.510 1.00 1.57 C ATOM 171 CG1 VAL A 11 -4.852 -1.365 -1.658 1.00 2.21 C ATOM 172 CG2 VAL A 11 -2.655 -2.146 -2.585 1.00 1.75 C ATOM 0 H VAL A 11 -2.835 -4.760 -2.977 1.00 1.02 H new ATOM 0 HA VAL A 11 -4.708 -3.765 -0.925 1.00 1.21 H new ATOM 0 HB VAL A 11 -4.550 -2.333 -3.520 1.00 1.57 H new ATOM 0 HG11 VAL A 11 -4.645 -0.371 -2.054 1.00 2.21 H new ATOM 0 HG12 VAL A 11 -5.927 -1.547 -1.676 1.00 2.21 H new ATOM 0 HG13 VAL A 11 -4.490 -1.429 -0.632 1.00 2.21 H new ATOM 0 HG21 VAL A 11 -2.480 -1.140 -2.966 1.00 1.75 H new ATOM 0 HG22 VAL A 11 -2.219 -2.239 -1.590 1.00 1.75 H new ATOM 0 HG23 VAL A 11 -2.192 -2.872 -3.253 1.00 1.75 H new ATOM 182 N CYS A 12 -6.707 -4.661 -2.189 1.00 1.34 N ATOM 183 CA CYS A 12 -7.832 -5.211 -2.937 1.00 1.64 C ATOM 184 C CYS A 12 -8.304 -4.234 -4.002 1.00 1.93 C ATOM 185 O CYS A 12 -8.675 -3.097 -3.713 1.00 2.04 O ATOM 186 CB CYS A 12 -9.013 -5.543 -2.021 1.00 1.81 C ATOM 187 SG CYS A 12 -10.515 -6.043 -2.918 1.00 2.24 S ATOM 0 H CYS A 12 -6.892 -4.479 -1.202 1.00 1.34 H new ATOM 0 HA CYS A 12 -7.477 -6.129 -3.406 1.00 1.64 H new ATOM 0 HB2 CYS A 12 -8.721 -6.345 -1.343 1.00 1.81 H new ATOM 0 HB3 CYS A 12 -9.240 -4.672 -1.406 1.00 1.81 H new ATOM 0 HG CYS A 12 -11.534 -6.007 -2.112 1.00 2.24 H new ATOM 192 N MET A 13 -8.260 -4.689 -5.239 1.00 2.37 N ATOM 193 CA MET A 13 -8.807 -3.945 -6.357 1.00 2.90 C ATOM 194 C MET A 13 -9.858 -4.801 -7.045 1.00 3.31 C ATOM 195 O MET A 13 -10.119 -4.653 -8.241 1.00 3.89 O ATOM 196 CB MET A 13 -7.695 -3.541 -7.330 1.00 3.36 C ATOM 197 CG MET A 13 -6.639 -2.647 -6.699 1.00 3.78 C ATOM 198 SD MET A 13 -5.323 -2.183 -7.843 1.00 4.53 S ATOM 199 CE MET A 13 -4.278 -1.208 -6.764 1.00 5.12 C ATOM 0 H MET A 13 -7.844 -5.584 -5.497 1.00 2.37 H new ATOM 0 HA MET A 13 -9.272 -3.027 -5.999 1.00 2.90 H new ATOM 0 HB2 MET A 13 -7.216 -4.440 -7.717 1.00 3.36 H new ATOM 0 HB3 MET A 13 -8.137 -3.024 -8.182 1.00 3.36 H new ATOM 0 HG2 MET A 13 -7.117 -1.744 -6.320 1.00 3.78 H new ATOM 0 HG3 MET A 13 -6.202 -3.161 -5.842 1.00 3.78 H new ATOM 0 HE1 MET A 13 -3.415 -0.846 -7.323 1.00 5.12 H new ATOM 0 HE2 MET A 13 -4.844 -0.359 -6.379 1.00 5.12 H new ATOM 0 HE3 MET A 13 -3.938 -1.825 -5.932 1.00 5.12 H new ATOM 209 N GLY A 14 -10.426 -5.729 -6.274 1.00 3.15 N ATOM 210 CA GLY A 14 -11.410 -6.651 -6.805 1.00 3.68 C ATOM 211 C GLY A 14 -12.700 -5.967 -7.206 1.00 3.86 C ATOM 212 O GLY A 14 -12.857 -4.761 -7.026 1.00 3.63 O ATOM 0 H GLY A 14 -10.217 -5.856 -5.284 1.00 3.15 H new ATOM 0 HA2 GLY A 14 -10.991 -7.163 -7.671 1.00 3.68 H new ATOM 0 HA3 GLY A 14 -11.626 -7.414 -6.058 1.00 3.68 H new ATOM 216 N THR A 15 -13.646 -6.747 -7.702 1.00 4.43 N ATOM 217 CA THR A 15 -14.862 -6.190 -8.275 1.00 4.67 C ATOM 218 C THR A 15 -15.719 -5.481 -7.223 1.00 4.26 C ATOM 219 O THR A 15 -16.203 -4.376 -7.452 1.00 4.19 O ATOM 220 CB THR A 15 -15.685 -7.292 -8.969 1.00 5.44 C ATOM 221 OG1 THR A 15 -14.829 -8.041 -9.842 1.00 5.88 O ATOM 222 CG2 THR A 15 -16.835 -6.695 -9.770 1.00 5.97 C ATOM 0 H THR A 15 -13.597 -7.766 -7.720 1.00 4.43 H new ATOM 0 HA THR A 15 -14.560 -5.447 -9.013 1.00 4.67 H new ATOM 0 HB THR A 15 -16.105 -7.945 -8.205 1.00 5.44 H new ATOM 0 HG1 THR A 15 -15.348 -8.745 -10.285 1.00 5.88 H new ATOM 0 HG21 THR A 15 -17.399 -7.495 -10.249 1.00 5.97 H new ATOM 0 HG22 THR A 15 -17.492 -6.137 -9.103 1.00 5.97 H new ATOM 0 HG23 THR A 15 -16.438 -6.024 -10.532 1.00 5.97 H new ATOM 230 N ALA A 16 -15.900 -6.120 -6.074 1.00 4.19 N ATOM 231 CA ALA A 16 -16.718 -5.555 -5.008 1.00 4.01 C ATOM 232 C ALA A 16 -16.047 -4.365 -4.326 1.00 3.32 C ATOM 233 O ALA A 16 -16.607 -3.277 -4.261 1.00 3.20 O ATOM 234 CB ALA A 16 -17.052 -6.622 -3.980 1.00 4.41 C ATOM 0 H ALA A 16 -15.492 -7.029 -5.856 1.00 4.19 H new ATOM 0 HA ALA A 16 -17.636 -5.190 -5.469 1.00 4.01 H new ATOM 0 HB1 ALA A 16 -17.663 -6.187 -3.189 1.00 4.41 H new ATOM 0 HB2 ALA A 16 -17.602 -7.431 -4.461 1.00 4.41 H new ATOM 0 HB3 ALA A 16 -16.130 -7.015 -3.551 1.00 4.41 H new ATOM 240 N CYS A 17 -14.849 -4.583 -3.810 1.00 2.98 N ATOM 241 CA CYS A 17 -14.181 -3.593 -2.971 1.00 2.50 C ATOM 242 C CYS A 17 -13.799 -2.316 -3.752 1.00 2.22 C ATOM 243 O CYS A 17 -13.896 -1.207 -3.222 1.00 2.18 O ATOM 244 CB CYS A 17 -12.956 -4.237 -2.302 1.00 2.33 C ATOM 245 SG CYS A 17 -13.447 -5.570 -1.165 1.00 2.81 S ATOM 0 H CYS A 17 -14.314 -5.439 -3.956 1.00 2.98 H new ATOM 0 HA CYS A 17 -14.881 -3.270 -2.201 1.00 2.50 H new ATOM 0 HB2 CYS A 17 -12.289 -4.636 -3.067 1.00 2.33 H new ATOM 0 HB3 CYS A 17 -12.396 -3.478 -1.755 1.00 2.33 H new ATOM 0 HG CYS A 17 -12.386 -6.090 -0.622 1.00 2.81 H new ATOM 250 N PHE A 18 -13.397 -2.477 -5.016 1.00 2.35 N ATOM 251 CA PHE A 18 -12.898 -1.359 -5.834 1.00 2.43 C ATOM 252 C PHE A 18 -13.960 -0.281 -6.094 1.00 2.49 C ATOM 253 O PHE A 18 -13.635 0.904 -6.201 1.00 2.58 O ATOM 254 CB PHE A 18 -12.338 -1.870 -7.165 1.00 2.91 C ATOM 255 CG PHE A 18 -11.655 -0.809 -7.981 1.00 3.20 C ATOM 256 CD1 PHE A 18 -10.397 -0.349 -7.630 1.00 3.33 C ATOM 257 CD2 PHE A 18 -12.271 -0.277 -9.102 1.00 3.57 C ATOM 258 CE1 PHE A 18 -9.769 0.628 -8.379 1.00 3.84 C ATOM 259 CE2 PHE A 18 -11.648 0.699 -9.855 1.00 4.04 C ATOM 260 CZ PHE A 18 -10.388 1.154 -9.486 1.00 4.18 C ATOM 0 H PHE A 18 -13.406 -3.375 -5.500 1.00 2.35 H new ATOM 0 HA PHE A 18 -12.101 -0.891 -5.256 1.00 2.43 H new ATOM 0 HB2 PHE A 18 -11.630 -2.675 -6.966 1.00 2.91 H new ATOM 0 HB3 PHE A 18 -13.151 -2.299 -7.750 1.00 2.91 H new ATOM 0 HD1 PHE A 18 -9.901 -0.758 -6.762 1.00 3.33 H new ATOM 0 HD2 PHE A 18 -13.250 -0.630 -9.391 1.00 3.57 H new ATOM 0 HE1 PHE A 18 -8.788 0.979 -8.093 1.00 3.84 H new ATOM 0 HE2 PHE A 18 -12.138 1.107 -10.727 1.00 4.04 H new ATOM 0 HZ PHE A 18 -9.897 1.919 -10.068 1.00 4.18 H new ATOM 270 N VAL A 19 -15.224 -0.682 -6.160 1.00 2.63 N ATOM 271 CA VAL A 19 -16.297 0.208 -6.611 1.00 2.75 C ATOM 272 C VAL A 19 -16.581 1.315 -5.602 1.00 2.50 C ATOM 273 O VAL A 19 -17.153 2.346 -5.949 1.00 2.61 O ATOM 274 CB VAL A 19 -17.610 -0.542 -6.922 1.00 3.19 C ATOM 275 CG1 VAL A 19 -17.392 -1.578 -8.011 1.00 3.59 C ATOM 276 CG2 VAL A 19 -18.190 -1.179 -5.671 1.00 3.65 C ATOM 0 H VAL A 19 -15.536 -1.620 -5.907 1.00 2.63 H new ATOM 0 HA VAL A 19 -15.930 0.651 -7.537 1.00 2.75 H new ATOM 0 HB VAL A 19 -18.334 0.186 -7.286 1.00 3.19 H new ATOM 0 HG11 VAL A 19 -18.330 -2.095 -8.215 1.00 3.59 H new ATOM 0 HG12 VAL A 19 -17.045 -1.084 -8.919 1.00 3.59 H new ATOM 0 HG13 VAL A 19 -16.644 -2.300 -7.682 1.00 3.59 H new ATOM 0 HG21 VAL A 19 -19.114 -1.700 -5.923 1.00 3.65 H new ATOM 0 HG22 VAL A 19 -17.474 -1.890 -5.259 1.00 3.65 H new ATOM 0 HG23 VAL A 19 -18.399 -0.405 -4.932 1.00 3.65 H new ATOM 286 N LYS A 20 -16.148 1.111 -4.366 1.00 2.35 N ATOM 287 CA LYS A 20 -16.474 2.017 -3.270 1.00 2.40 C ATOM 288 C LYS A 20 -15.598 3.271 -3.296 1.00 2.13 C ATOM 289 O LYS A 20 -15.513 3.996 -2.304 1.00 2.30 O ATOM 290 CB LYS A 20 -16.291 1.311 -1.925 1.00 2.62 C ATOM 291 CG LYS A 20 -17.259 0.168 -1.671 1.00 3.06 C ATOM 292 CD LYS A 20 -17.036 -0.425 -0.290 1.00 3.55 C ATOM 293 CE LYS A 20 -18.055 -1.502 0.043 1.00 4.20 C ATOM 294 NZ LYS A 20 -17.859 -2.035 1.419 1.00 4.79 N ATOM 0 H LYS A 20 -15.565 0.319 -4.094 1.00 2.35 H new ATOM 0 HA LYS A 20 -17.515 2.316 -3.396 1.00 2.40 H new ATOM 0 HB2 LYS A 20 -15.273 0.926 -1.868 1.00 2.62 H new ATOM 0 HB3 LYS A 20 -16.400 2.045 -1.127 1.00 2.62 H new ATOM 0 HG2 LYS A 20 -18.285 0.527 -1.757 1.00 3.06 H new ATOM 0 HG3 LYS A 20 -17.126 -0.603 -2.430 1.00 3.06 H new ATOM 0 HD2 LYS A 20 -16.033 -0.847 -0.235 1.00 3.55 H new ATOM 0 HD3 LYS A 20 -17.090 0.367 0.457 1.00 3.55 H new ATOM 0 HE2 LYS A 20 -19.061 -1.093 -0.049 1.00 4.20 H new ATOM 0 HE3 LYS A 20 -17.974 -2.316 -0.678 1.00 4.20 H new ATOM 0 HZ1 LYS A 20 -18.571 -2.768 1.612 1.00 4.79 H new ATOM 0 HZ2 LYS A 20 -16.908 -2.447 1.499 1.00 4.79 H new ATOM 0 HZ3 LYS A 20 -17.961 -1.263 2.108 1.00 4.79 H new ATOM 308 N GLY A 21 -14.950 3.526 -4.427 1.00 1.87 N ATOM 309 CA GLY A 21 -14.099 4.695 -4.539 1.00 1.72 C ATOM 310 C GLY A 21 -12.679 4.398 -4.123 1.00 1.41 C ATOM 311 O GLY A 21 -11.966 5.272 -3.616 1.00 1.40 O ATOM 0 H GLY A 21 -14.998 2.947 -5.265 1.00 1.87 H new ATOM 0 HA2 GLY A 21 -14.108 5.054 -5.568 1.00 1.72 H new ATOM 0 HA3 GLY A 21 -14.499 5.497 -3.918 1.00 1.72 H new ATOM 315 N ALA A 22 -12.259 3.167 -4.372 1.00 1.30 N ATOM 316 CA ALA A 22 -10.953 2.703 -3.941 1.00 1.24 C ATOM 317 C ALA A 22 -9.855 3.344 -4.775 1.00 1.03 C ATOM 318 O ALA A 22 -8.711 3.442 -4.333 1.00 1.06 O ATOM 319 CB ALA A 22 -10.873 1.188 -4.028 1.00 1.46 C ATOM 0 H ALA A 22 -12.809 2.469 -4.873 1.00 1.30 H new ATOM 0 HA ALA A 22 -10.809 2.997 -2.901 1.00 1.24 H new ATOM 0 HB1 ALA A 22 -9.887 0.856 -3.701 1.00 1.46 H new ATOM 0 HB2 ALA A 22 -11.636 0.746 -3.387 1.00 1.46 H new ATOM 0 HB3 ALA A 22 -11.039 0.873 -5.058 1.00 1.46 H new ATOM 325 N ASP A 23 -10.215 3.829 -5.955 1.00 1.00 N ATOM 326 CA ASP A 23 -9.253 4.504 -6.815 1.00 1.04 C ATOM 327 C ASP A 23 -8.577 5.634 -6.054 1.00 0.84 C ATOM 328 O ASP A 23 -7.356 5.675 -5.947 1.00 0.78 O ATOM 329 CB ASP A 23 -9.945 5.062 -8.066 1.00 1.37 C ATOM 330 CG ASP A 23 -9.054 5.992 -8.877 1.00 1.81 C ATOM 331 OD1 ASP A 23 -8.153 5.492 -9.590 1.00 2.42 O ATOM 332 OD2 ASP A 23 -9.241 7.224 -8.803 1.00 2.00 O ATOM 0 H ASP A 23 -11.159 3.769 -6.337 1.00 1.00 H new ATOM 0 HA ASP A 23 -8.501 3.779 -7.126 1.00 1.04 H new ATOM 0 HB2 ASP A 23 -10.265 4.233 -8.697 1.00 1.37 H new ATOM 0 HB3 ASP A 23 -10.845 5.600 -7.767 1.00 1.37 H new ATOM 337 N LYS A 24 -9.374 6.486 -5.431 1.00 0.83 N ATOM 338 CA LYS A 24 -8.840 7.694 -4.825 1.00 0.85 C ATOM 339 C LYS A 24 -7.910 7.360 -3.680 1.00 0.81 C ATOM 340 O LYS A 24 -6.845 7.964 -3.546 1.00 0.83 O ATOM 341 CB LYS A 24 -9.972 8.602 -4.336 1.00 1.04 C ATOM 342 CG LYS A 24 -11.058 8.829 -5.372 1.00 1.35 C ATOM 343 CD LYS A 24 -10.472 9.285 -6.694 1.00 1.89 C ATOM 344 CE LYS A 24 -11.516 9.298 -7.790 1.00 2.46 C ATOM 345 NZ LYS A 24 -10.894 9.420 -9.132 1.00 3.03 N ATOM 0 H LYS A 24 -10.382 6.366 -5.332 1.00 0.83 H new ATOM 0 HA LYS A 24 -8.271 8.225 -5.588 1.00 0.85 H new ATOM 0 HB2 LYS A 24 -10.419 8.164 -3.443 1.00 1.04 H new ATOM 0 HB3 LYS A 24 -9.554 9.565 -4.043 1.00 1.04 H new ATOM 0 HG2 LYS A 24 -11.621 7.907 -5.520 1.00 1.35 H new ATOM 0 HG3 LYS A 24 -11.762 9.577 -5.006 1.00 1.35 H new ATOM 0 HD2 LYS A 24 -10.050 10.284 -6.581 1.00 1.89 H new ATOM 0 HD3 LYS A 24 -9.654 8.623 -6.978 1.00 1.89 H new ATOM 0 HE2 LYS A 24 -12.106 8.383 -7.743 1.00 2.46 H new ATOM 0 HE3 LYS A 24 -12.203 10.129 -7.629 1.00 2.46 H new ATOM 0 HZ1 LYS A 24 -11.636 9.409 -9.861 1.00 3.03 H new ATOM 0 HZ2 LYS A 24 -10.365 10.314 -9.190 1.00 3.03 H new ATOM 0 HZ3 LYS A 24 -10.244 8.623 -9.287 1.00 3.03 H new ATOM 359 N VAL A 25 -8.278 6.373 -2.881 1.00 0.87 N ATOM 360 CA VAL A 25 -7.476 6.017 -1.756 1.00 1.01 C ATOM 361 C VAL A 25 -6.160 5.435 -2.218 1.00 0.81 C ATOM 362 O VAL A 25 -5.100 5.865 -1.776 1.00 0.74 O ATOM 363 CB VAL A 25 -8.218 5.059 -0.810 1.00 1.39 C ATOM 364 CG1 VAL A 25 -9.283 5.808 -0.022 1.00 2.26 C ATOM 365 CG2 VAL A 25 -8.848 3.892 -1.539 1.00 1.53 C ATOM 0 H VAL A 25 -9.124 5.816 -3.001 1.00 0.87 H new ATOM 0 HA VAL A 25 -7.268 6.922 -1.185 1.00 1.01 H new ATOM 0 HB VAL A 25 -7.471 4.653 -0.127 1.00 1.39 H new ATOM 0 HG11 VAL A 25 -9.799 5.115 0.643 1.00 2.26 H new ATOM 0 HG12 VAL A 25 -8.813 6.595 0.568 1.00 2.26 H new ATOM 0 HG13 VAL A 25 -10.001 6.252 -0.712 1.00 2.26 H new ATOM 0 HG21 VAL A 25 -9.358 3.248 -0.823 1.00 1.53 H new ATOM 0 HG22 VAL A 25 -9.567 4.264 -2.269 1.00 1.53 H new ATOM 0 HG23 VAL A 25 -8.073 3.322 -2.051 1.00 1.53 H new ATOM 375 N VAL A 26 -6.224 4.490 -3.136 1.00 0.80 N ATOM 376 CA VAL A 26 -5.010 3.894 -3.653 1.00 0.81 C ATOM 377 C VAL A 26 -4.188 4.938 -4.410 1.00 0.67 C ATOM 378 O VAL A 26 -2.971 4.829 -4.495 1.00 0.70 O ATOM 379 CB VAL A 26 -5.269 2.669 -4.562 1.00 1.00 C ATOM 380 CG1 VAL A 26 -6.069 1.607 -3.823 1.00 1.57 C ATOM 381 CG2 VAL A 26 -5.969 3.076 -5.845 1.00 1.37 C ATOM 0 H VAL A 26 -7.089 4.124 -3.533 1.00 0.80 H new ATOM 0 HA VAL A 26 -4.452 3.534 -2.789 1.00 0.81 H new ATOM 0 HB VAL A 26 -4.302 2.242 -4.830 1.00 1.00 H new ATOM 0 HG11 VAL A 26 -6.239 0.755 -4.482 1.00 1.57 H new ATOM 0 HG12 VAL A 26 -5.514 1.280 -2.943 1.00 1.57 H new ATOM 0 HG13 VAL A 26 -7.028 2.023 -3.514 1.00 1.57 H new ATOM 0 HG21 VAL A 26 -6.137 2.194 -6.463 1.00 1.37 H new ATOM 0 HG22 VAL A 26 -6.926 3.540 -5.606 1.00 1.37 H new ATOM 0 HG23 VAL A 26 -5.347 3.787 -6.389 1.00 1.37 H new ATOM 391 N HIS A 27 -4.856 5.939 -4.995 1.00 0.63 N ATOM 392 CA HIS A 27 -4.149 6.973 -5.730 1.00 0.65 C ATOM 393 C HIS A 27 -3.175 7.683 -4.824 1.00 0.55 C ATOM 394 O HIS A 27 -2.033 7.943 -5.205 1.00 0.57 O ATOM 395 CB HIS A 27 -5.097 7.973 -6.385 1.00 0.78 C ATOM 396 CG HIS A 27 -4.446 8.695 -7.519 1.00 0.95 C ATOM 397 ND1 HIS A 27 -3.404 9.579 -7.346 1.00 1.01 N ATOM 398 CD2 HIS A 27 -4.644 8.608 -8.854 1.00 1.21 C ATOM 399 CE1 HIS A 27 -2.987 9.997 -8.520 1.00 1.24 C ATOM 400 NE2 HIS A 27 -3.721 9.428 -9.453 1.00 1.35 N ATOM 0 H HIS A 27 -5.870 6.048 -4.970 1.00 0.63 H new ATOM 0 HA HIS A 27 -3.601 6.482 -6.534 1.00 0.65 H new ATOM 0 HB2 HIS A 27 -5.982 7.451 -6.747 1.00 0.78 H new ATOM 0 HB3 HIS A 27 -5.435 8.694 -5.641 1.00 0.78 H new ATOM 0 HD1 HIS A 27 -3.016 9.865 -6.447 1.00 1.01 H new ATOM 0 HD2 HIS A 27 -5.388 8.006 -9.354 1.00 1.21 H new ATOM 0 HE1 HIS A 27 -2.178 10.691 -8.691 1.00 1.24 H new ATOM 409 N ALA A 28 -3.636 7.976 -3.623 1.00 0.52 N ATOM 410 CA ALA A 28 -2.785 8.580 -2.609 1.00 0.54 C ATOM 411 C ALA A 28 -1.531 7.738 -2.448 1.00 0.49 C ATOM 412 O ALA A 28 -0.418 8.250 -2.521 1.00 0.52 O ATOM 413 CB ALA A 28 -3.526 8.714 -1.287 1.00 0.65 C ATOM 0 H ALA A 28 -4.596 7.806 -3.323 1.00 0.52 H new ATOM 0 HA ALA A 28 -2.504 9.584 -2.926 1.00 0.54 H new ATOM 0 HB1 ALA A 28 -2.868 9.168 -0.546 1.00 0.65 H new ATOM 0 HB2 ALA A 28 -4.406 9.342 -1.425 1.00 0.65 H new ATOM 0 HB3 ALA A 28 -3.835 7.728 -0.942 1.00 0.65 H new ATOM 419 N PHE A 29 -1.744 6.431 -2.297 1.00 0.51 N ATOM 420 CA PHE A 29 -0.670 5.444 -2.234 1.00 0.59 C ATOM 421 C PHE A 29 0.326 5.671 -3.355 1.00 0.59 C ATOM 422 O PHE A 29 1.516 5.870 -3.127 1.00 0.66 O ATOM 423 CB PHE A 29 -1.268 4.058 -2.404 1.00 0.75 C ATOM 424 CG PHE A 29 -0.287 2.962 -2.184 1.00 0.91 C ATOM 425 CD1 PHE A 29 0.346 2.847 -0.972 1.00 1.05 C ATOM 426 CD2 PHE A 29 0.008 2.056 -3.190 1.00 1.49 C ATOM 427 CE1 PHE A 29 1.259 1.854 -0.753 1.00 1.40 C ATOM 428 CE2 PHE A 29 0.926 1.050 -2.977 1.00 1.98 C ATOM 429 CZ PHE A 29 1.553 0.948 -1.754 1.00 1.84 C ATOM 0 H PHE A 29 -2.676 6.025 -2.214 1.00 0.51 H new ATOM 0 HA PHE A 29 -0.163 5.537 -1.274 1.00 0.59 H new ATOM 0 HB2 PHE A 29 -2.097 3.940 -1.706 1.00 0.75 H new ATOM 0 HB3 PHE A 29 -1.682 3.969 -3.408 1.00 0.75 H new ATOM 0 HD1 PHE A 29 0.120 3.549 -0.183 1.00 1.05 H new ATOM 0 HD2 PHE A 29 -0.485 2.139 -4.148 1.00 1.49 H new ATOM 0 HE1 PHE A 29 1.752 1.777 0.205 1.00 1.40 H new ATOM 0 HE2 PHE A 29 1.153 0.346 -3.764 1.00 1.98 H new ATOM 0 HZ PHE A 29 2.272 0.162 -1.578 1.00 1.84 H new ATOM 439 N LYS A 30 -0.202 5.648 -4.567 1.00 0.62 N ATOM 440 CA LYS A 30 0.605 5.777 -5.779 1.00 0.74 C ATOM 441 C LYS A 30 1.612 6.910 -5.681 1.00 0.68 C ATOM 442 O LYS A 30 2.809 6.717 -5.873 1.00 0.79 O ATOM 443 CB LYS A 30 -0.293 5.986 -7.002 1.00 0.88 C ATOM 444 CG LYS A 30 -1.063 4.743 -7.411 1.00 1.49 C ATOM 445 CD LYS A 30 -0.125 3.648 -7.894 1.00 1.85 C ATOM 446 CE LYS A 30 -0.878 2.391 -8.288 1.00 2.43 C ATOM 447 NZ LYS A 30 0.037 1.349 -8.823 1.00 2.85 N ATOM 0 H LYS A 30 -1.201 5.540 -4.744 1.00 0.62 H new ATOM 0 HA LYS A 30 1.162 4.847 -5.890 1.00 0.74 H new ATOM 0 HB2 LYS A 30 -1.000 6.788 -6.790 1.00 0.88 H new ATOM 0 HB3 LYS A 30 0.320 6.315 -7.841 1.00 0.88 H new ATOM 0 HG2 LYS A 30 -1.646 4.379 -6.565 1.00 1.49 H new ATOM 0 HG3 LYS A 30 -1.770 4.994 -8.201 1.00 1.49 H new ATOM 0 HD2 LYS A 30 0.447 4.011 -8.748 1.00 1.85 H new ATOM 0 HD3 LYS A 30 0.591 3.411 -7.108 1.00 1.85 H new ATOM 0 HE2 LYS A 30 -1.410 1.998 -7.421 1.00 2.43 H new ATOM 0 HE3 LYS A 30 -1.629 2.637 -9.039 1.00 2.43 H new ATOM 0 HZ1 LYS A 30 -0.512 0.505 -9.082 1.00 2.85 H new ATOM 0 HZ2 LYS A 30 0.526 1.715 -9.665 1.00 2.85 H new ATOM 0 HZ3 LYS A 30 0.738 1.097 -8.097 1.00 2.85 H new ATOM 461 N GLU A 31 1.128 8.073 -5.344 1.00 0.61 N ATOM 462 CA GLU A 31 1.967 9.267 -5.345 1.00 0.73 C ATOM 463 C GLU A 31 2.740 9.409 -4.056 1.00 0.72 C ATOM 464 O GLU A 31 3.859 9.920 -4.052 1.00 0.83 O ATOM 465 CB GLU A 31 1.120 10.508 -5.658 1.00 0.87 C ATOM 466 CG GLU A 31 -0.086 10.692 -4.744 1.00 1.24 C ATOM 467 CD GLU A 31 -1.069 11.719 -5.276 1.00 1.84 C ATOM 468 OE1 GLU A 31 -0.734 12.924 -5.281 1.00 2.21 O ATOM 469 OE2 GLU A 31 -2.183 11.330 -5.688 1.00 2.23 O ATOM 0 H GLU A 31 0.160 8.233 -5.064 1.00 0.61 H new ATOM 0 HA GLU A 31 2.712 9.165 -6.134 1.00 0.73 H new ATOM 0 HB2 GLU A 31 1.753 11.393 -5.587 1.00 0.87 H new ATOM 0 HB3 GLU A 31 0.773 10.446 -6.689 1.00 0.87 H new ATOM 0 HG2 GLU A 31 -0.595 9.736 -4.623 1.00 1.24 H new ATOM 0 HG3 GLU A 31 0.255 10.999 -3.755 1.00 1.24 H new ATOM 476 N GLN A 32 2.166 8.924 -2.979 1.00 0.70 N ATOM 477 CA GLN A 32 2.828 8.922 -1.704 1.00 0.85 C ATOM 478 C GLN A 32 4.053 8.017 -1.767 1.00 0.92 C ATOM 479 O GLN A 32 4.991 8.180 -0.988 1.00 1.16 O ATOM 480 CB GLN A 32 1.870 8.464 -0.625 1.00 0.89 C ATOM 481 CG GLN A 32 1.956 6.988 -0.388 1.00 1.46 C ATOM 482 CD GLN A 32 2.438 6.672 0.992 1.00 1.62 C ATOM 483 OE1 GLN A 32 3.164 5.715 1.192 1.00 2.54 O ATOM 484 NE2 GLN A 32 2.010 7.466 1.955 1.00 1.18 N ATOM 0 H GLN A 32 1.229 8.522 -2.967 1.00 0.70 H new ATOM 0 HA GLN A 32 3.156 9.933 -1.460 1.00 0.85 H new ATOM 0 HB2 GLN A 32 2.089 8.993 0.302 1.00 0.89 H new ATOM 0 HB3 GLN A 32 0.851 8.727 -0.909 1.00 0.89 H new ATOM 0 HG2 GLN A 32 0.975 6.538 -0.542 1.00 1.46 H new ATOM 0 HG3 GLN A 32 2.630 6.542 -1.119 1.00 1.46 H new ATOM 0 HE21 GLN A 32 1.403 8.255 1.733 1.00 1.18 H new ATOM 0 HE22 GLN A 32 2.286 7.291 2.921 1.00 1.18 H new ATOM 493 N LEU A 33 4.011 7.042 -2.694 1.00 0.81 N ATOM 494 CA LEU A 33 5.150 6.182 -2.959 1.00 0.93 C ATOM 495 C LEU A 33 6.339 7.062 -3.121 1.00 1.07 C ATOM 496 O LEU A 33 7.337 6.925 -2.412 1.00 1.69 O ATOM 497 CB LEU A 33 4.947 5.389 -4.250 1.00 1.17 C ATOM 498 CG LEU A 33 5.774 4.109 -4.392 1.00 1.42 C ATOM 499 CD1 LEU A 33 5.607 3.524 -5.769 1.00 2.06 C ATOM 500 CD2 LEU A 33 7.251 4.321 -4.125 1.00 1.99 C ATOM 0 H LEU A 33 3.192 6.840 -3.267 1.00 0.81 H new ATOM 0 HA LEU A 33 5.276 5.475 -2.139 1.00 0.93 H new ATOM 0 HB2 LEU A 33 3.892 5.126 -4.329 1.00 1.17 H new ATOM 0 HB3 LEU A 33 5.177 6.041 -5.093 1.00 1.17 H new ATOM 0 HG LEU A 33 5.396 3.421 -3.636 1.00 1.42 H new ATOM 0 HD11 LEU A 33 6.202 2.614 -5.853 1.00 2.06 H new ATOM 0 HD12 LEU A 33 4.557 3.287 -5.939 1.00 2.06 H new ATOM 0 HD13 LEU A 33 5.941 4.246 -6.514 1.00 2.06 H new ATOM 0 HD21 LEU A 33 7.781 3.376 -4.242 1.00 1.99 H new ATOM 0 HD22 LEU A 33 7.648 5.050 -4.832 1.00 1.99 H new ATOM 0 HD23 LEU A 33 7.388 4.690 -3.109 1.00 1.99 H new ATOM 512 N LYS A 34 6.184 7.948 -4.100 1.00 0.94 N ATOM 513 CA LYS A 34 7.098 9.061 -4.389 1.00 1.45 C ATOM 514 C LYS A 34 8.489 8.592 -4.817 1.00 1.39 C ATOM 515 O LYS A 34 9.240 9.313 -5.480 1.00 1.76 O ATOM 516 CB LYS A 34 7.103 10.029 -3.195 1.00 2.17 C ATOM 517 CG LYS A 34 7.963 9.635 -1.994 1.00 2.88 C ATOM 518 CD LYS A 34 9.395 10.136 -2.094 1.00 3.44 C ATOM 519 CE LYS A 34 10.194 9.735 -0.862 1.00 3.73 C ATOM 520 NZ LYS A 34 11.489 10.460 -0.770 1.00 4.48 N ATOM 0 H LYS A 34 5.391 7.914 -4.741 1.00 0.94 H new ATOM 0 HA LYS A 34 6.733 9.606 -5.259 1.00 1.45 H new ATOM 0 HB2 LYS A 34 7.439 11.004 -3.549 1.00 2.17 H new ATOM 0 HB3 LYS A 34 6.076 10.151 -2.852 1.00 2.17 H new ATOM 0 HG2 LYS A 34 7.509 10.030 -1.085 1.00 2.88 H new ATOM 0 HG3 LYS A 34 7.970 8.549 -1.901 1.00 2.88 H new ATOM 0 HD2 LYS A 34 9.867 9.728 -2.988 1.00 3.44 H new ATOM 0 HD3 LYS A 34 9.399 11.221 -2.199 1.00 3.44 H new ATOM 0 HE2 LYS A 34 9.604 9.935 0.032 1.00 3.73 H new ATOM 0 HE3 LYS A 34 10.382 8.662 -0.887 1.00 3.73 H new ATOM 0 HZ1 LYS A 34 11.998 10.155 0.084 1.00 4.48 H new ATOM 0 HZ2 LYS A 34 12.065 10.250 -1.610 1.00 4.48 H new ATOM 0 HZ3 LYS A 34 11.311 11.483 -0.720 1.00 4.48 H new ATOM 534 N ILE A 35 8.768 7.363 -4.433 1.00 1.35 N ATOM 535 CA ILE A 35 9.865 6.545 -4.905 1.00 1.63 C ATOM 536 C ILE A 35 11.235 7.199 -4.783 1.00 1.96 C ATOM 537 O ILE A 35 11.407 8.256 -4.176 1.00 2.64 O ATOM 538 CB ILE A 35 9.642 6.058 -6.350 1.00 2.12 C ATOM 539 CG1 ILE A 35 8.219 6.299 -6.833 1.00 2.74 C ATOM 540 CG2 ILE A 35 9.899 4.572 -6.402 1.00 2.59 C ATOM 541 CD1 ILE A 35 8.062 6.194 -8.331 1.00 3.76 C ATOM 0 H ILE A 35 8.198 6.879 -3.739 1.00 1.35 H new ATOM 0 HA ILE A 35 9.869 5.687 -4.233 1.00 1.63 H new ATOM 0 HB ILE A 35 10.322 6.618 -6.992 1.00 2.12 H new ATOM 0 HG12 ILE A 35 7.555 5.578 -6.355 1.00 2.74 H new ATOM 0 HG13 ILE A 35 7.898 7.290 -6.511 1.00 2.74 H new ATOM 0 HG21 ILE A 35 9.745 4.212 -7.419 1.00 2.59 H new ATOM 0 HG22 ILE A 35 10.926 4.369 -6.097 1.00 2.59 H new ATOM 0 HG23 ILE A 35 9.212 4.060 -5.728 1.00 2.59 H new ATOM 0 HD11 ILE A 35 7.022 6.378 -8.602 1.00 3.76 H new ATOM 0 HD12 ILE A 35 8.699 6.933 -8.816 1.00 3.76 H new ATOM 0 HD13 ILE A 35 8.351 5.195 -8.658 1.00 3.76 H new ATOM 553 N ASP A 36 12.209 6.506 -5.343 1.00 2.13 N ATOM 554 CA ASP A 36 13.608 6.854 -5.225 1.00 2.80 C ATOM 555 C ASP A 36 14.342 6.226 -6.379 1.00 3.12 C ATOM 556 O ASP A 36 15.055 6.888 -7.133 1.00 3.82 O ATOM 557 CB ASP A 36 14.177 6.296 -3.926 1.00 3.08 C ATOM 558 CG ASP A 36 15.539 6.878 -3.590 1.00 3.97 C ATOM 559 OD1 ASP A 36 15.592 7.918 -2.905 1.00 4.62 O ATOM 560 OD2 ASP A 36 16.562 6.297 -4.002 1.00 4.20 O ATOM 0 H ASP A 36 12.044 5.670 -5.903 1.00 2.13 H new ATOM 0 HA ASP A 36 13.720 7.938 -5.229 1.00 2.80 H new ATOM 0 HB2 ASP A 36 13.485 6.505 -3.110 1.00 3.08 H new ATOM 0 HB3 ASP A 36 14.258 5.212 -4.005 1.00 3.08 H new ATOM 565 N ILE A 37 14.090 4.930 -6.523 1.00 2.97 N ATOM 566 CA ILE A 37 14.729 4.093 -7.528 1.00 3.62 C ATOM 567 C ILE A 37 13.986 2.786 -7.692 1.00 3.68 C ATOM 568 O ILE A 37 14.415 1.903 -8.432 1.00 4.36 O ATOM 569 CB ILE A 37 16.141 3.701 -7.099 1.00 4.24 C ATOM 570 CG1 ILE A 37 16.045 3.188 -5.675 1.00 4.13 C ATOM 571 CG2 ILE A 37 17.143 4.838 -7.248 1.00 4.75 C ATOM 572 CD1 ILE A 37 17.369 3.055 -4.957 1.00 5.00 C ATOM 0 H ILE A 37 13.426 4.425 -5.936 1.00 2.97 H new ATOM 0 HA ILE A 37 14.735 4.676 -8.449 1.00 3.62 H new ATOM 0 HB ILE A 37 16.528 2.922 -7.755 1.00 4.24 H new ATOM 0 HG12 ILE A 37 15.404 3.860 -5.104 1.00 4.13 H new ATOM 0 HG13 ILE A 37 15.555 2.214 -5.687 1.00 4.13 H new ATOM 0 HG21 ILE A 37 18.128 4.499 -6.928 1.00 4.75 H new ATOM 0 HG22 ILE A 37 17.188 5.149 -8.292 1.00 4.75 H new ATOM 0 HG23 ILE A 37 16.831 5.681 -6.631 1.00 4.75 H new ATOM 0 HD11 ILE A 37 17.199 2.682 -3.947 1.00 5.00 H new ATOM 0 HD12 ILE A 37 18.008 2.358 -5.499 1.00 5.00 H new ATOM 0 HD13 ILE A 37 17.855 4.029 -4.907 1.00 5.00 H new ATOM 584 N GLY A 38 12.864 2.674 -7.022 1.00 3.22 N ATOM 585 CA GLY A 38 12.235 1.395 -6.875 1.00 3.64 C ATOM 586 C GLY A 38 10.945 1.552 -6.158 1.00 3.45 C ATOM 587 O GLY A 38 9.867 1.388 -6.717 1.00 4.13 O ATOM 0 H GLY A 38 12.375 3.450 -6.575 1.00 3.22 H new ATOM 0 HA2 GLY A 38 12.066 0.947 -7.854 1.00 3.64 H new ATOM 0 HA3 GLY A 38 12.889 0.719 -6.324 1.00 3.64 H new ATOM 591 N ASP A 39 11.095 1.966 -4.921 1.00 2.80 N ATOM 592 CA ASP A 39 10.003 2.165 -3.999 1.00 2.71 C ATOM 593 C ASP A 39 10.476 2.977 -2.856 1.00 2.33 C ATOM 594 O ASP A 39 11.414 2.589 -2.168 1.00 2.74 O ATOM 595 CB ASP A 39 9.451 0.865 -3.457 1.00 3.05 C ATOM 596 CG ASP A 39 8.715 0.015 -4.481 1.00 3.76 C ATOM 597 OD1 ASP A 39 7.579 0.371 -4.846 1.00 4.31 O ATOM 598 OD2 ASP A 39 9.267 -1.021 -4.909 1.00 4.14 O ATOM 0 H ASP A 39 12.007 2.180 -4.518 1.00 2.80 H new ATOM 0 HA ASP A 39 9.207 2.667 -4.549 1.00 2.71 H new ATOM 0 HB2 ASP A 39 10.273 0.281 -3.043 1.00 3.05 H new ATOM 0 HB3 ASP A 39 8.772 1.089 -2.634 1.00 3.05 H new ATOM 603 N VAL A 40 9.815 4.113 -2.721 1.00 1.99 N ATOM 604 CA VAL A 40 9.912 5.045 -1.599 1.00 2.05 C ATOM 605 C VAL A 40 11.308 5.568 -1.392 1.00 2.30 C ATOM 606 O VAL A 40 11.609 6.740 -1.599 1.00 2.96 O ATOM 607 CB VAL A 40 9.329 4.448 -0.281 1.00 1.94 C ATOM 608 CG1 VAL A 40 9.889 3.096 0.139 1.00 2.24 C ATOM 609 CG2 VAL A 40 9.489 5.418 0.847 1.00 2.34 C ATOM 0 H VAL A 40 9.156 4.433 -3.431 1.00 1.99 H new ATOM 0 HA VAL A 40 9.293 5.900 -1.872 1.00 2.05 H new ATOM 0 HB VAL A 40 8.278 4.271 -0.510 1.00 1.94 H new ATOM 0 HG11 VAL A 40 9.413 2.777 1.067 1.00 2.24 H new ATOM 0 HG12 VAL A 40 9.690 2.362 -0.641 1.00 2.24 H new ATOM 0 HG13 VAL A 40 10.965 3.180 0.293 1.00 2.24 H new ATOM 0 HG21 VAL A 40 9.077 4.986 1.759 1.00 2.34 H new ATOM 0 HG22 VAL A 40 10.547 5.634 0.993 1.00 2.34 H new ATOM 0 HG23 VAL A 40 8.959 6.341 0.611 1.00 2.34 H new ATOM 619 N THR A 41 12.123 4.661 -1.028 1.00 2.14 N ATOM 620 CA THR A 41 13.531 4.903 -0.729 1.00 2.64 C ATOM 621 C THR A 41 14.283 3.598 -0.698 1.00 2.56 C ATOM 622 O THR A 41 15.230 3.419 -1.461 1.00 2.86 O ATOM 623 CB THR A 41 13.748 5.672 0.601 1.00 3.16 C ATOM 624 OG1 THR A 41 13.012 6.903 0.602 1.00 3.46 O ATOM 625 CG2 THR A 41 15.225 5.973 0.826 1.00 3.83 C ATOM 0 H THR A 41 11.849 3.685 -0.917 1.00 2.14 H new ATOM 0 HA THR A 41 13.917 5.538 -1.526 1.00 2.64 H new ATOM 0 HB THR A 41 13.388 5.034 1.408 1.00 3.16 H new ATOM 0 HG1 THR A 41 12.717 7.108 -0.310 1.00 3.46 H new ATOM 0 HG21 THR A 41 15.347 6.512 1.765 1.00 3.83 H new ATOM 0 HG22 THR A 41 15.784 5.038 0.869 1.00 3.83 H new ATOM 0 HG23 THR A 41 15.601 6.584 0.005 1.00 3.83 H new ATOM 633 N PRO A 42 13.894 2.652 0.164 1.00 2.63 N ATOM 634 CA PRO A 42 14.555 1.376 0.207 1.00 2.78 C ATOM 635 C PRO A 42 14.344 0.513 -1.035 1.00 2.23 C ATOM 636 O PRO A 42 14.741 -0.651 -1.028 1.00 2.68 O ATOM 637 CB PRO A 42 14.005 0.691 1.463 1.00 3.58 C ATOM 638 CG PRO A 42 13.395 1.794 2.249 1.00 3.83 C ATOM 639 CD PRO A 42 12.898 2.774 1.231 1.00 3.17 C ATOM 0 HA PRO A 42 15.636 1.517 0.234 1.00 2.78 H new ATOM 0 HB2 PRO A 42 13.268 -0.071 1.209 1.00 3.58 H new ATOM 0 HB3 PRO A 42 14.797 0.194 2.024 1.00 3.58 H new ATOM 0 HG2 PRO A 42 12.580 1.428 2.874 1.00 3.83 H new ATOM 0 HG3 PRO A 42 14.125 2.254 2.915 1.00 3.83 H new ATOM 0 HD2 PRO A 42 11.896 2.524 0.882 1.00 3.17 H new ATOM 0 HD3 PRO A 42 12.853 3.787 1.631 1.00 3.17 H new ATOM 647 N ASP A 43 13.654 1.042 -2.067 1.00 1.68 N ATOM 648 CA ASP A 43 13.782 0.490 -3.419 1.00 2.02 C ATOM 649 C ASP A 43 12.813 -0.654 -3.592 1.00 1.92 C ATOM 650 O ASP A 43 12.638 -1.199 -4.680 1.00 2.45 O ATOM 651 CB ASP A 43 15.238 0.062 -3.684 1.00 2.73 C ATOM 652 CG ASP A 43 15.434 -0.698 -4.979 1.00 3.63 C ATOM 653 OD1 ASP A 43 15.478 -0.055 -6.050 1.00 4.26 O ATOM 654 OD2 ASP A 43 15.500 -1.940 -4.936 1.00 4.00 O ATOM 0 H ASP A 43 13.017 1.834 -1.987 1.00 1.68 H new ATOM 0 HA ASP A 43 13.532 1.254 -4.155 1.00 2.02 H new ATOM 0 HB2 ASP A 43 15.870 0.950 -3.698 1.00 2.73 H new ATOM 0 HB3 ASP A 43 15.579 -0.559 -2.856 1.00 2.73 H new ATOM 659 N GLY A 44 12.148 -0.981 -2.506 1.00 1.56 N ATOM 660 CA GLY A 44 11.080 -1.937 -2.576 1.00 1.72 C ATOM 661 C GLY A 44 10.460 -2.195 -1.237 1.00 1.52 C ATOM 662 O GLY A 44 10.135 -3.324 -0.898 1.00 2.01 O ATOM 0 H GLY A 44 12.329 -0.601 -1.577 1.00 1.56 H new ATOM 0 HA2 GLY A 44 10.316 -1.575 -3.264 1.00 1.72 H new ATOM 0 HA3 GLY A 44 11.460 -2.873 -2.985 1.00 1.72 H new ATOM 666 N ARG A 45 10.280 -1.125 -0.484 1.00 1.08 N ATOM 667 CA ARG A 45 9.643 -1.194 0.816 1.00 1.04 C ATOM 668 C ARG A 45 8.145 -1.181 0.635 1.00 0.95 C ATOM 669 O ARG A 45 7.365 -1.355 1.568 1.00 1.30 O ATOM 670 CB ARG A 45 10.079 0.017 1.614 1.00 1.03 C ATOM 671 CG ARG A 45 9.737 -0.085 3.092 1.00 1.37 C ATOM 672 CD ARG A 45 10.797 0.574 3.962 1.00 1.78 C ATOM 673 NE ARG A 45 11.037 -0.170 5.203 1.00 2.21 N ATOM 674 CZ ARG A 45 11.623 0.345 6.284 1.00 2.73 C ATOM 675 NH1 ARG A 45 11.954 1.630 6.319 1.00 3.14 N ATOM 676 NH2 ARG A 45 11.864 -0.420 7.344 1.00 3.34 N ATOM 0 H ARG A 45 10.571 -0.186 -0.757 1.00 1.08 H new ATOM 0 HA ARG A 45 9.926 -2.107 1.339 1.00 1.04 H new ATOM 0 HB2 ARG A 45 11.156 0.148 1.505 1.00 1.03 H new ATOM 0 HB3 ARG A 45 9.606 0.907 1.199 1.00 1.03 H new ATOM 0 HG2 ARG A 45 8.771 0.386 3.275 1.00 1.37 H new ATOM 0 HG3 ARG A 45 9.638 -1.134 3.371 1.00 1.37 H new ATOM 0 HD2 ARG A 45 11.728 0.651 3.401 1.00 1.78 H new ATOM 0 HD3 ARG A 45 10.485 1.590 4.204 1.00 1.78 H new ATOM 0 HE ARG A 45 10.736 -1.144 5.241 1.00 2.21 H new ATOM 0 HH11 ARG A 45 11.760 2.229 5.516 1.00 3.14 H new ATOM 0 HH12 ARG A 45 12.402 2.019 7.149 1.00 3.14 H new ATOM 0 HH21 ARG A 45 11.600 -1.405 7.332 1.00 3.34 H new ATOM 0 HH22 ARG A 45 12.313 -0.022 8.169 1.00 3.34 H new ATOM 690 N PHE A 46 7.791 -0.950 -0.599 1.00 0.77 N ATOM 691 CA PHE A 46 6.429 -0.709 -1.006 1.00 0.81 C ATOM 692 C PHE A 46 5.791 -1.896 -1.732 1.00 0.98 C ATOM 693 O PHE A 46 4.805 -2.454 -1.270 1.00 1.61 O ATOM 694 CB PHE A 46 6.459 0.490 -1.937 1.00 1.33 C ATOM 695 CG PHE A 46 5.963 1.775 -1.367 1.00 1.09 C ATOM 696 CD1 PHE A 46 4.630 1.964 -1.059 1.00 1.28 C ATOM 697 CD2 PHE A 46 6.838 2.824 -1.220 1.00 1.27 C ATOM 698 CE1 PHE A 46 4.183 3.180 -0.588 1.00 1.77 C ATOM 699 CE2 PHE A 46 6.391 4.058 -0.763 1.00 1.79 C ATOM 700 CZ PHE A 46 5.064 4.227 -0.444 1.00 2.07 C ATOM 0 H PHE A 46 8.457 -0.923 -1.371 1.00 0.77 H new ATOM 0 HA PHE A 46 5.823 -0.540 -0.116 1.00 0.81 H new ATOM 0 HB2 PHE A 46 7.485 0.637 -2.274 1.00 1.33 H new ATOM 0 HB3 PHE A 46 5.865 0.254 -2.820 1.00 1.33 H new ATOM 0 HD1 PHE A 46 3.931 1.151 -1.188 1.00 1.28 H new ATOM 0 HD2 PHE A 46 7.882 2.689 -1.462 1.00 1.27 H new ATOM 0 HE1 PHE A 46 3.142 3.311 -0.332 1.00 1.77 H new ATOM 0 HE2 PHE A 46 7.083 4.881 -0.659 1.00 1.79 H new ATOM 0 HZ PHE A 46 4.713 5.182 -0.080 1.00 2.07 H new ATOM 710 N SER A 47 6.419 -2.278 -2.833 1.00 0.83 N ATOM 711 CA SER A 47 5.846 -3.123 -3.900 1.00 1.07 C ATOM 712 C SER A 47 4.337 -2.981 -4.086 1.00 1.07 C ATOM 713 O SER A 47 3.701 -2.080 -3.542 1.00 1.22 O ATOM 714 CB SER A 47 6.247 -4.576 -3.706 1.00 1.34 C ATOM 715 OG SER A 47 7.645 -4.746 -3.874 1.00 1.91 O ATOM 0 H SER A 47 7.382 -2.003 -3.027 1.00 0.83 H new ATOM 0 HA SER A 47 6.276 -2.751 -4.830 1.00 1.07 H new ATOM 0 HB2 SER A 47 5.954 -4.907 -2.710 1.00 1.34 H new ATOM 0 HB3 SER A 47 5.713 -5.203 -4.420 1.00 1.34 H new ATOM 0 HG SER A 47 7.878 -5.689 -3.742 1.00 1.91 H new ATOM 721 N ILE A 48 3.757 -3.855 -4.900 1.00 1.27 N ATOM 722 CA ILE A 48 2.392 -3.635 -5.317 1.00 1.50 C ATOM 723 C ILE A 48 1.748 -4.855 -5.985 1.00 1.43 C ATOM 724 O ILE A 48 2.039 -5.181 -7.138 1.00 1.75 O ATOM 725 CB ILE A 48 2.336 -2.414 -6.277 1.00 2.21 C ATOM 726 CG1 ILE A 48 0.899 -2.101 -6.665 1.00 2.84 C ATOM 727 CG2 ILE A 48 3.203 -2.621 -7.512 1.00 2.84 C ATOM 728 CD1 ILE A 48 0.103 -1.585 -5.501 1.00 3.19 C ATOM 0 H ILE A 48 4.200 -4.696 -5.271 1.00 1.27 H new ATOM 0 HA ILE A 48 1.814 -3.443 -4.413 1.00 1.50 H new ATOM 0 HB ILE A 48 2.743 -1.557 -5.740 1.00 2.21 H new ATOM 0 HG12 ILE A 48 0.892 -1.361 -7.465 1.00 2.84 H new ATOM 0 HG13 ILE A 48 0.425 -3.000 -7.058 1.00 2.84 H new ATOM 0 HG21 ILE A 48 3.135 -1.744 -8.156 1.00 2.84 H new ATOM 0 HG22 ILE A 48 4.239 -2.768 -7.208 1.00 2.84 H new ATOM 0 HG23 ILE A 48 2.856 -3.499 -8.057 1.00 2.84 H new ATOM 0 HD11 ILE A 48 -0.917 -1.374 -5.823 1.00 3.19 H new ATOM 0 HD12 ILE A 48 0.087 -2.335 -4.710 1.00 3.19 H new ATOM 0 HD13 ILE A 48 0.561 -0.670 -5.124 1.00 3.19 H new ATOM 740 N ASP A 49 0.874 -5.543 -5.257 1.00 1.31 N ATOM 741 CA ASP A 49 -0.077 -6.437 -5.920 1.00 1.69 C ATOM 742 C ASP A 49 -1.406 -6.427 -5.188 1.00 1.64 C ATOM 743 O ASP A 49 -1.462 -6.578 -3.975 1.00 1.41 O ATOM 744 CB ASP A 49 0.415 -7.896 -5.901 1.00 2.12 C ATOM 745 CG ASP A 49 1.828 -8.102 -6.407 1.00 2.77 C ATOM 746 OD1 ASP A 49 2.772 -8.020 -5.598 1.00 3.22 O ATOM 747 OD2 ASP A 49 2.002 -8.312 -7.625 1.00 3.31 O ATOM 0 H ASP A 49 0.801 -5.505 -4.240 1.00 1.31 H new ATOM 0 HA ASP A 49 -0.178 -6.080 -6.945 1.00 1.69 H new ATOM 0 HB2 ASP A 49 0.353 -8.271 -4.880 1.00 2.12 H new ATOM 0 HB3 ASP A 49 -0.263 -8.500 -6.504 1.00 2.12 H new ATOM 752 N THR A 50 -2.471 -6.249 -5.948 1.00 2.02 N ATOM 753 CA THR A 50 -3.826 -6.598 -5.541 1.00 2.18 C ATOM 754 C THR A 50 -3.963 -8.022 -4.986 1.00 2.22 C ATOM 755 O THR A 50 -4.587 -8.244 -3.960 1.00 2.15 O ATOM 756 CB THR A 50 -4.854 -6.368 -6.677 1.00 2.76 C ATOM 757 OG1 THR A 50 -6.163 -6.769 -6.248 1.00 3.22 O ATOM 758 CG2 THR A 50 -4.473 -7.124 -7.943 1.00 3.25 C ATOM 0 H THR A 50 -2.421 -5.850 -6.885 1.00 2.02 H new ATOM 0 HA THR A 50 -4.049 -5.917 -4.720 1.00 2.18 H new ATOM 0 HB THR A 50 -4.856 -5.303 -6.909 1.00 2.76 H new ATOM 0 HG1 THR A 50 -6.805 -6.618 -6.973 1.00 3.22 H new ATOM 0 HG21 THR A 50 -5.218 -6.937 -8.716 1.00 3.25 H new ATOM 0 HG22 THR A 50 -3.497 -6.784 -8.290 1.00 3.25 H new ATOM 0 HG23 THR A 50 -4.431 -8.192 -7.730 1.00 3.25 H new ATOM 766 N LEU A 51 -3.336 -8.960 -5.708 1.00 2.53 N ATOM 767 CA LEU A 51 -3.674 -10.392 -5.681 1.00 2.91 C ATOM 768 C LEU A 51 -3.635 -11.063 -4.304 1.00 2.86 C ATOM 769 O LEU A 51 -4.440 -11.947 -4.042 1.00 3.11 O ATOM 770 CB LEU A 51 -2.738 -11.132 -6.637 1.00 3.32 C ATOM 771 CG LEU A 51 -2.774 -10.634 -8.084 1.00 3.88 C ATOM 772 CD1 LEU A 51 -1.676 -11.288 -8.904 1.00 4.31 C ATOM 773 CD2 LEU A 51 -4.135 -10.908 -8.706 1.00 4.45 C ATOM 0 H LEU A 51 -2.565 -8.742 -6.339 1.00 2.53 H new ATOM 0 HA LEU A 51 -4.718 -10.454 -5.988 1.00 2.91 H new ATOM 0 HB2 LEU A 51 -1.718 -11.046 -6.263 1.00 3.32 H new ATOM 0 HB3 LEU A 51 -2.993 -12.192 -6.626 1.00 3.32 H new ATOM 0 HG LEU A 51 -2.604 -9.557 -8.080 1.00 3.88 H new ATOM 0 HD11 LEU A 51 -1.719 -10.920 -9.929 1.00 4.31 H new ATOM 0 HD12 LEU A 51 -0.705 -11.045 -8.472 1.00 4.31 H new ATOM 0 HD13 LEU A 51 -1.814 -12.369 -8.900 1.00 4.31 H new ATOM 0 HD21 LEU A 51 -4.144 -10.548 -9.735 1.00 4.45 H new ATOM 0 HD22 LEU A 51 -4.331 -11.980 -8.695 1.00 4.45 H new ATOM 0 HD23 LEU A 51 -4.907 -10.392 -8.134 1.00 4.45 H new ATOM 785 N ARG A 52 -2.686 -10.706 -3.454 1.00 2.70 N ATOM 786 CA ARG A 52 -2.630 -11.287 -2.108 1.00 2.89 C ATOM 787 C ARG A 52 -3.895 -10.928 -1.328 1.00 2.74 C ATOM 788 O ARG A 52 -4.617 -11.786 -0.815 1.00 3.03 O ATOM 789 CB ARG A 52 -1.381 -10.797 -1.378 1.00 3.01 C ATOM 790 CG ARG A 52 -0.103 -11.031 -2.166 1.00 3.73 C ATOM 791 CD ARG A 52 1.129 -10.587 -1.398 1.00 4.23 C ATOM 792 NE ARG A 52 2.350 -10.752 -2.183 1.00 4.78 N ATOM 793 CZ ARG A 52 3.401 -11.456 -1.774 1.00 5.52 C ATOM 794 NH1 ARG A 52 3.375 -12.061 -0.593 1.00 5.84 N ATOM 795 NH2 ARG A 52 4.474 -11.555 -2.545 1.00 6.26 N ATOM 0 H ARG A 52 -1.952 -10.029 -3.660 1.00 2.70 H new ATOM 0 HA ARG A 52 -2.575 -12.373 -2.189 1.00 2.89 H new ATOM 0 HB2 ARG A 52 -1.483 -9.732 -1.170 1.00 3.01 H new ATOM 0 HB3 ARG A 52 -1.306 -11.304 -0.416 1.00 3.01 H new ATOM 0 HG2 ARG A 52 -0.016 -12.090 -2.409 1.00 3.73 H new ATOM 0 HG3 ARG A 52 -0.156 -10.490 -3.111 1.00 3.73 H new ATOM 0 HD2 ARG A 52 1.020 -9.541 -1.111 1.00 4.23 H new ATOM 0 HD3 ARG A 52 1.209 -11.163 -0.476 1.00 4.23 H new ATOM 0 HE ARG A 52 2.399 -10.301 -3.097 1.00 4.78 H new ATOM 0 HH11 ARG A 52 2.549 -11.986 0.000 1.00 5.84 H new ATOM 0 HH12 ARG A 52 4.181 -12.601 -0.279 1.00 5.84 H new ATOM 0 HH21 ARG A 52 4.494 -11.091 -3.453 1.00 6.26 H new ATOM 0 HH22 ARG A 52 5.280 -12.095 -2.230 1.00 6.26 H new ATOM 809 N CYS A 53 -4.104 -9.631 -1.240 1.00 2.45 N ATOM 810 CA CYS A 53 -5.314 -9.010 -0.720 1.00 2.49 C ATOM 811 C CYS A 53 -6.498 -9.355 -1.640 1.00 2.65 C ATOM 812 O CYS A 53 -6.284 -9.938 -2.703 1.00 2.79 O ATOM 813 CB CYS A 53 -5.124 -7.511 -0.549 1.00 2.60 C ATOM 814 SG CYS A 53 -6.475 -6.712 0.332 1.00 3.04 S ATOM 0 H CYS A 53 -3.409 -8.948 -1.540 1.00 2.45 H new ATOM 0 HA CYS A 53 -5.533 -9.404 0.272 1.00 2.49 H new ATOM 0 HB2 CYS A 53 -4.193 -7.330 -0.012 1.00 2.60 H new ATOM 0 HB3 CYS A 53 -5.020 -7.052 -1.532 1.00 2.60 H new ATOM 0 HG CYS A 53 -6.233 -5.439 0.436 1.00 3.04 H new ATOM 819 N VAL A 54 -7.739 -9.036 -1.233 1.00 2.91 N ATOM 820 CA VAL A 54 -8.953 -9.699 -1.742 1.00 3.32 C ATOM 821 C VAL A 54 -9.051 -11.080 -1.108 1.00 3.50 C ATOM 822 O VAL A 54 -9.545 -12.053 -1.683 1.00 4.01 O ATOM 823 CB VAL A 54 -9.005 -9.822 -3.298 1.00 3.67 C ATOM 824 CG1 VAL A 54 -10.389 -10.251 -3.770 1.00 4.32 C ATOM 825 CG2 VAL A 54 -8.612 -8.517 -3.977 1.00 3.77 C ATOM 0 H VAL A 54 -7.929 -8.311 -0.541 1.00 2.91 H new ATOM 0 HA VAL A 54 -9.802 -9.073 -1.468 1.00 3.32 H new ATOM 0 HB VAL A 54 -8.283 -10.588 -3.580 1.00 3.67 H new ATOM 0 HG11 VAL A 54 -10.395 -10.328 -4.857 1.00 4.32 H new ATOM 0 HG12 VAL A 54 -10.637 -11.220 -3.336 1.00 4.32 H new ATOM 0 HG13 VAL A 54 -11.126 -9.512 -3.455 1.00 4.32 H new ATOM 0 HG21 VAL A 54 -8.660 -8.641 -5.059 1.00 3.77 H new ATOM 0 HG22 VAL A 54 -9.298 -7.727 -3.672 1.00 3.77 H new ATOM 0 HG23 VAL A 54 -7.596 -8.248 -3.687 1.00 3.77 H new ATOM 835 N GLY A 55 -8.516 -11.144 0.099 1.00 3.31 N ATOM 836 CA GLY A 55 -8.589 -12.337 0.896 1.00 3.81 C ATOM 837 C GLY A 55 -9.443 -12.163 2.147 1.00 3.97 C ATOM 838 O GLY A 55 -8.933 -12.297 3.257 1.00 4.19 O ATOM 0 H GLY A 55 -8.023 -10.370 0.544 1.00 3.31 H new ATOM 0 HA2 GLY A 55 -8.999 -13.147 0.292 1.00 3.81 H new ATOM 0 HA3 GLY A 55 -7.582 -12.635 1.188 1.00 3.81 H new ATOM 842 N GLY A 56 -10.745 -11.894 1.976 1.00 4.09 N ATOM 843 CA GLY A 56 -11.643 -11.925 3.127 1.00 4.39 C ATOM 844 C GLY A 56 -11.342 -10.914 4.232 1.00 4.05 C ATOM 845 O GLY A 56 -11.164 -11.312 5.384 1.00 4.42 O ATOM 0 H GLY A 56 -11.183 -11.661 1.085 1.00 4.09 H new ATOM 0 HA2 GLY A 56 -12.661 -11.758 2.775 1.00 4.39 H new ATOM 0 HA3 GLY A 56 -11.616 -12.926 3.559 1.00 4.39 H new ATOM 849 N CYS A 57 -11.286 -9.616 3.914 1.00 3.52 N ATOM 850 CA CYS A 57 -10.719 -8.641 4.853 1.00 3.24 C ATOM 851 C CYS A 57 -11.606 -7.396 4.902 1.00 3.09 C ATOM 852 O CYS A 57 -11.706 -6.732 5.931 1.00 3.16 O ATOM 853 CB CYS A 57 -9.395 -8.089 4.329 1.00 2.99 C ATOM 854 SG CYS A 57 -8.447 -9.266 3.363 1.00 3.26 S ATOM 0 H CYS A 57 -11.618 -9.222 3.034 1.00 3.52 H new ATOM 0 HA CYS A 57 -10.619 -9.155 5.809 1.00 3.24 H new ATOM 0 HB2 CYS A 57 -9.596 -7.210 3.717 1.00 2.99 H new ATOM 0 HB3 CYS A 57 -8.791 -7.758 5.174 1.00 2.99 H new ATOM 0 HG CYS A 57 -8.790 -10.475 3.694 1.00 3.26 H new ATOM 859 N ALA A 58 -12.243 -7.117 3.769 1.00 3.13 N ATOM 860 CA ALA A 58 -12.810 -5.804 3.439 1.00 3.16 C ATOM 861 C ALA A 58 -13.661 -5.125 4.524 1.00 3.34 C ATOM 862 O ALA A 58 -13.783 -3.901 4.493 1.00 3.37 O ATOM 863 CB ALA A 58 -13.631 -5.922 2.167 1.00 3.64 C ATOM 0 H ALA A 58 -12.385 -7.810 3.035 1.00 3.13 H new ATOM 0 HA ALA A 58 -11.942 -5.154 3.325 1.00 3.16 H new ATOM 0 HB1 ALA A 58 -14.055 -4.950 1.916 1.00 3.64 H new ATOM 0 HB2 ALA A 58 -12.992 -6.260 1.351 1.00 3.64 H new ATOM 0 HB3 ALA A 58 -14.436 -6.641 2.319 1.00 3.64 H new ATOM 869 N LEU A 59 -14.310 -5.852 5.441 1.00 3.64 N ATOM 870 CA LEU A 59 -15.044 -5.146 6.502 1.00 3.95 C ATOM 871 C LEU A 59 -14.101 -4.555 7.560 1.00 3.73 C ATOM 872 O LEU A 59 -14.549 -4.006 8.571 1.00 4.11 O ATOM 873 CB LEU A 59 -16.040 -6.090 7.179 1.00 4.52 C ATOM 874 CG LEU A 59 -17.185 -6.583 6.292 1.00 4.95 C ATOM 875 CD1 LEU A 59 -18.084 -7.530 7.071 1.00 5.44 C ATOM 876 CD2 LEU A 59 -17.986 -5.409 5.746 1.00 5.35 C ATOM 0 H LEU A 59 -14.345 -6.871 5.476 1.00 3.64 H new ATOM 0 HA LEU A 59 -15.578 -4.323 6.028 1.00 3.95 H new ATOM 0 HB2 LEU A 59 -15.496 -6.956 7.555 1.00 4.52 H new ATOM 0 HB3 LEU A 59 -16.466 -5.581 8.044 1.00 4.52 H new ATOM 0 HG LEU A 59 -16.760 -7.125 5.447 1.00 4.95 H new ATOM 0 HD11 LEU A 59 -18.895 -7.873 6.428 1.00 5.44 H new ATOM 0 HD12 LEU A 59 -17.502 -8.387 7.411 1.00 5.44 H new ATOM 0 HD13 LEU A 59 -18.500 -7.009 7.933 1.00 5.44 H new ATOM 0 HD21 LEU A 59 -18.795 -5.781 5.118 1.00 5.35 H new ATOM 0 HD22 LEU A 59 -18.404 -4.837 6.574 1.00 5.35 H new ATOM 0 HD23 LEU A 59 -17.333 -4.767 5.154 1.00 5.35 H new ATOM 888 N ALA A 60 -12.805 -4.666 7.320 1.00 3.22 N ATOM 889 CA ALA A 60 -11.787 -3.872 7.990 1.00 3.14 C ATOM 890 C ALA A 60 -11.077 -3.040 6.937 1.00 2.75 C ATOM 891 O ALA A 60 -11.152 -3.379 5.758 1.00 2.52 O ATOM 892 CB ALA A 60 -10.806 -4.780 8.721 1.00 3.17 C ATOM 0 H ALA A 60 -12.423 -5.324 6.640 1.00 3.22 H new ATOM 0 HA ALA A 60 -12.241 -3.217 8.734 1.00 3.14 H new ATOM 0 HB1 ALA A 60 -10.049 -4.173 9.218 1.00 3.17 H new ATOM 0 HB2 ALA A 60 -11.342 -5.372 9.463 1.00 3.17 H new ATOM 0 HB3 ALA A 60 -10.324 -5.446 8.005 1.00 3.17 H new ATOM 898 N PRO A 61 -10.367 -1.959 7.284 1.00 2.94 N ATOM 899 CA PRO A 61 -9.437 -1.398 6.323 1.00 2.76 C ATOM 900 C PRO A 61 -8.205 -2.296 6.241 1.00 2.12 C ATOM 901 O PRO A 61 -7.496 -2.486 7.232 1.00 2.13 O ATOM 902 CB PRO A 61 -9.094 -0.031 6.924 1.00 3.40 C ATOM 903 CG PRO A 61 -9.338 -0.175 8.395 1.00 3.83 C ATOM 904 CD PRO A 61 -10.416 -1.219 8.555 1.00 3.56 C ATOM 0 HA PRO A 61 -9.831 -1.314 5.310 1.00 2.76 H new ATOM 0 HB2 PRO A 61 -8.058 0.239 6.722 1.00 3.40 H new ATOM 0 HB3 PRO A 61 -9.717 0.754 6.497 1.00 3.40 H new ATOM 0 HG2 PRO A 61 -8.427 -0.477 8.911 1.00 3.83 H new ATOM 0 HG3 PRO A 61 -9.651 0.774 8.830 1.00 3.83 H new ATOM 0 HD2 PRO A 61 -10.221 -1.870 9.407 1.00 3.56 H new ATOM 0 HD3 PRO A 61 -11.394 -0.765 8.718 1.00 3.56 H new ATOM 912 N ILE A 62 -7.951 -2.845 5.067 1.00 1.88 N ATOM 913 CA ILE A 62 -6.805 -3.718 4.881 1.00 1.44 C ATOM 914 C ILE A 62 -5.739 -3.082 4.001 1.00 1.43 C ATOM 915 O ILE A 62 -6.051 -2.535 2.943 1.00 1.92 O ATOM 916 CB ILE A 62 -7.237 -5.084 4.291 1.00 1.76 C ATOM 917 CG1 ILE A 62 -6.025 -5.994 4.059 1.00 2.26 C ATOM 918 CG2 ILE A 62 -8.017 -4.891 2.999 1.00 2.41 C ATOM 919 CD1 ILE A 62 -5.302 -6.384 5.329 1.00 2.69 C ATOM 0 H ILE A 62 -8.519 -2.703 4.232 1.00 1.88 H new ATOM 0 HA ILE A 62 -6.369 -3.881 5.867 1.00 1.44 H new ATOM 0 HB ILE A 62 -7.889 -5.570 5.017 1.00 1.76 H new ATOM 0 HG12 ILE A 62 -6.354 -6.898 3.547 1.00 2.26 H new ATOM 0 HG13 ILE A 62 -5.325 -5.488 3.394 1.00 2.26 H new ATOM 0 HG21 ILE A 62 -8.310 -5.863 2.602 1.00 2.41 H new ATOM 0 HG22 ILE A 62 -8.909 -4.296 3.198 1.00 2.41 H new ATOM 0 HG23 ILE A 62 -7.392 -4.375 2.270 1.00 2.41 H new ATOM 0 HD11 ILE A 62 -4.457 -7.027 5.084 1.00 2.69 H new ATOM 0 HD12 ILE A 62 -4.941 -5.487 5.832 1.00 2.69 H new ATOM 0 HD13 ILE A 62 -5.986 -6.919 5.988 1.00 2.69 H new ATOM 931 N VAL A 63 -4.487 -3.115 4.440 1.00 1.10 N ATOM 932 CA VAL A 63 -3.379 -2.982 3.517 1.00 1.04 C ATOM 933 C VAL A 63 -2.266 -3.914 3.970 1.00 0.79 C ATOM 934 O VAL A 63 -1.867 -3.883 5.123 1.00 0.90 O ATOM 935 CB VAL A 63 -2.899 -1.513 3.366 1.00 1.33 C ATOM 936 CG1 VAL A 63 -3.754 -0.560 4.191 1.00 1.73 C ATOM 937 CG2 VAL A 63 -1.428 -1.349 3.709 1.00 1.87 C ATOM 0 H VAL A 63 -4.220 -3.231 5.418 1.00 1.10 H new ATOM 0 HA VAL A 63 -3.708 -3.270 2.518 1.00 1.04 H new ATOM 0 HB VAL A 63 -3.018 -1.255 2.314 1.00 1.33 H new ATOM 0 HG11 VAL A 63 -3.390 0.459 4.062 1.00 1.73 H new ATOM 0 HG12 VAL A 63 -4.790 -0.620 3.858 1.00 1.73 H new ATOM 0 HG13 VAL A 63 -3.694 -0.836 5.244 1.00 1.73 H new ATOM 0 HG21 VAL A 63 -1.140 -0.305 3.588 1.00 1.87 H new ATOM 0 HG22 VAL A 63 -1.259 -1.655 4.742 1.00 1.87 H new ATOM 0 HG23 VAL A 63 -0.828 -1.970 3.044 1.00 1.87 H new ATOM 947 N MET A 64 -1.801 -4.808 3.128 1.00 0.71 N ATOM 948 CA MET A 64 -0.754 -5.691 3.582 1.00 0.62 C ATOM 949 C MET A 64 0.542 -5.423 2.847 1.00 0.58 C ATOM 950 O MET A 64 0.552 -5.265 1.643 1.00 0.71 O ATOM 951 CB MET A 64 -1.183 -7.145 3.413 1.00 0.74 C ATOM 952 CG MET A 64 -0.129 -8.127 3.869 1.00 0.74 C ATOM 953 SD MET A 64 -0.668 -9.846 3.766 1.00 0.93 S ATOM 954 CE MET A 64 -1.102 -9.982 2.036 1.00 1.65 C ATOM 0 H MET A 64 -2.114 -4.941 2.166 1.00 0.71 H new ATOM 0 HA MET A 64 -0.579 -5.500 4.641 1.00 0.62 H new ATOM 0 HB2 MET A 64 -2.100 -7.316 3.977 1.00 0.74 H new ATOM 0 HB3 MET A 64 -1.415 -7.330 2.364 1.00 0.74 H new ATOM 0 HG2 MET A 64 0.767 -7.997 3.262 1.00 0.74 H new ATOM 0 HG3 MET A 64 0.148 -7.901 4.899 1.00 0.74 H new ATOM 0 HE1 MET A 64 -1.333 -11.021 1.800 1.00 1.65 H new ATOM 0 HE2 MET A 64 -1.973 -9.360 1.829 1.00 1.65 H new ATOM 0 HE3 MET A 64 -0.264 -9.648 1.423 1.00 1.65 H new ATOM 964 N VAL A 65 1.635 -5.359 3.586 1.00 0.53 N ATOM 965 CA VAL A 65 2.954 -5.227 2.991 1.00 0.52 C ATOM 966 C VAL A 65 3.852 -6.337 3.476 1.00 0.54 C ATOM 967 O VAL A 65 4.096 -6.426 4.661 1.00 0.60 O ATOM 968 CB VAL A 65 3.620 -3.899 3.366 1.00 0.61 C ATOM 969 CG1 VAL A 65 3.350 -2.827 2.339 1.00 0.76 C ATOM 970 CG2 VAL A 65 3.168 -3.461 4.741 1.00 0.74 C ATOM 0 H VAL A 65 1.635 -5.397 4.605 1.00 0.53 H new ATOM 0 HA VAL A 65 2.818 -5.271 1.910 1.00 0.52 H new ATOM 0 HB VAL A 65 4.698 -4.057 3.385 1.00 0.61 H new ATOM 0 HG11 VAL A 65 3.839 -1.901 2.642 1.00 0.76 H new ATOM 0 HG12 VAL A 65 3.740 -3.144 1.371 1.00 0.76 H new ATOM 0 HG13 VAL A 65 2.276 -2.661 2.261 1.00 0.76 H new ATOM 0 HG21 VAL A 65 3.647 -2.516 4.998 1.00 0.74 H new ATOM 0 HG22 VAL A 65 2.086 -3.332 4.744 1.00 0.74 H new ATOM 0 HG23 VAL A 65 3.445 -4.219 5.474 1.00 0.74 H new ATOM 980 N GLY A 66 4.354 -7.165 2.582 1.00 0.58 N ATOM 981 CA GLY A 66 5.274 -8.217 2.995 1.00 0.69 C ATOM 982 C GLY A 66 4.683 -9.095 4.066 1.00 0.75 C ATOM 983 O GLY A 66 5.386 -9.580 4.949 1.00 1.10 O ATOM 0 H GLY A 66 4.149 -7.136 1.583 1.00 0.58 H new ATOM 0 HA2 GLY A 66 5.538 -8.827 2.131 1.00 0.69 H new ATOM 0 HA3 GLY A 66 6.197 -7.768 3.363 1.00 0.69 H new ATOM 987 N GLU A 67 3.374 -9.239 4.001 1.00 0.91 N ATOM 988 CA GLU A 67 2.602 -9.957 5.012 1.00 1.04 C ATOM 989 C GLU A 67 2.786 -9.338 6.407 1.00 1.02 C ATOM 990 O GLU A 67 2.404 -9.928 7.415 1.00 1.22 O ATOM 991 CB GLU A 67 2.977 -11.438 5.010 1.00 1.30 C ATOM 992 CG GLU A 67 2.595 -12.143 3.717 1.00 1.80 C ATOM 993 CD GLU A 67 3.036 -13.588 3.685 1.00 2.46 C ATOM 994 OE1 GLU A 67 2.357 -14.432 4.305 1.00 2.99 O ATOM 995 OE2 GLU A 67 4.068 -13.887 3.052 1.00 3.01 O ATOM 0 H GLU A 67 2.807 -8.861 3.242 1.00 0.91 H new ATOM 0 HA GLU A 67 1.546 -9.868 4.759 1.00 1.04 H new ATOM 0 HB2 GLU A 67 4.051 -11.536 5.168 1.00 1.30 H new ATOM 0 HB3 GLU A 67 2.485 -11.933 5.847 1.00 1.30 H new ATOM 0 HG2 GLU A 67 1.514 -12.095 3.588 1.00 1.80 H new ATOM 0 HG3 GLU A 67 3.040 -11.613 2.875 1.00 1.80 H new ATOM 1002 N LYS A 68 3.373 -8.137 6.448 1.00 0.86 N ATOM 1003 CA LYS A 68 3.512 -7.374 7.685 1.00 0.93 C ATOM 1004 C LYS A 68 2.159 -6.797 8.086 1.00 0.87 C ATOM 1005 O LYS A 68 1.889 -6.580 9.263 1.00 1.06 O ATOM 1006 CB LYS A 68 4.524 -6.218 7.524 1.00 0.94 C ATOM 1007 CG LYS A 68 5.918 -6.605 7.020 1.00 1.04 C ATOM 1008 CD LYS A 68 6.560 -7.668 7.894 1.00 1.33 C ATOM 1009 CE LYS A 68 6.730 -7.177 9.323 1.00 1.94 C ATOM 1010 NZ LYS A 68 7.384 -8.189 10.188 1.00 2.62 N ATOM 0 H LYS A 68 3.762 -7.672 5.628 1.00 0.86 H new ATOM 0 HA LYS A 68 3.879 -8.051 8.456 1.00 0.93 H new ATOM 0 HB2 LYS A 68 4.102 -5.486 6.835 1.00 0.94 H new ATOM 0 HB3 LYS A 68 4.634 -5.722 8.488 1.00 0.94 H new ATOM 0 HG2 LYS A 68 5.845 -6.972 5.996 1.00 1.04 H new ATOM 0 HG3 LYS A 68 6.555 -5.720 6.997 1.00 1.04 H new ATOM 0 HD2 LYS A 68 5.945 -8.568 7.887 1.00 1.33 H new ATOM 0 HD3 LYS A 68 7.532 -7.942 7.483 1.00 1.33 H new ATOM 0 HE2 LYS A 68 7.324 -6.263 9.323 1.00 1.94 H new ATOM 0 HE3 LYS A 68 5.754 -6.923 9.737 1.00 1.94 H new ATOM 0 HZ1 LYS A 68 7.479 -7.812 11.152 1.00 2.62 H new ATOM 0 HZ2 LYS A 68 6.806 -9.053 10.210 1.00 2.62 H new ATOM 0 HZ3 LYS A 68 8.326 -8.413 9.809 1.00 2.62 H new ATOM 1024 N VAL A 69 1.322 -6.574 7.079 1.00 0.69 N ATOM 1025 CA VAL A 69 -0.026 -5.994 7.262 1.00 0.67 C ATOM 1026 C VAL A 69 0.013 -4.585 7.887 1.00 0.75 C ATOM 1027 O VAL A 69 0.147 -4.428 9.102 1.00 0.98 O ATOM 1028 CB VAL A 69 -0.932 -6.920 8.106 1.00 0.77 C ATOM 1029 CG1 VAL A 69 -2.302 -6.293 8.326 1.00 1.44 C ATOM 1030 CG2 VAL A 69 -1.076 -8.276 7.425 1.00 1.51 C ATOM 0 H VAL A 69 1.548 -6.787 6.107 1.00 0.69 H new ATOM 0 HA VAL A 69 -0.450 -5.901 6.262 1.00 0.67 H new ATOM 0 HB VAL A 69 -0.463 -7.059 9.080 1.00 0.77 H new ATOM 0 HG11 VAL A 69 -2.918 -6.966 8.922 1.00 1.44 H new ATOM 0 HG12 VAL A 69 -2.188 -5.344 8.851 1.00 1.44 H new ATOM 0 HG13 VAL A 69 -2.782 -6.120 7.363 1.00 1.44 H new ATOM 0 HG21 VAL A 69 -1.716 -8.920 8.028 1.00 1.51 H new ATOM 0 HG22 VAL A 69 -1.521 -8.143 6.439 1.00 1.51 H new ATOM 0 HG23 VAL A 69 -0.094 -8.737 7.320 1.00 1.51 H new ATOM 1040 N TYR A 70 -0.124 -3.562 7.035 1.00 0.69 N ATOM 1041 CA TYR A 70 -0.059 -2.158 7.459 1.00 0.82 C ATOM 1042 C TYR A 70 -1.307 -1.368 7.039 1.00 0.90 C ATOM 1043 O TYR A 70 -2.371 -1.934 6.715 1.00 0.92 O ATOM 1044 CB TYR A 70 1.184 -1.467 6.873 1.00 0.80 C ATOM 1045 CG TYR A 70 2.449 -1.789 7.632 1.00 0.85 C ATOM 1046 CD1 TYR A 70 2.684 -3.054 8.151 1.00 1.34 C ATOM 1047 CD2 TYR A 70 3.408 -0.824 7.824 1.00 1.00 C ATOM 1048 CE1 TYR A 70 3.836 -3.329 8.842 1.00 1.43 C ATOM 1049 CE2 TYR A 70 4.559 -1.083 8.508 1.00 1.12 C ATOM 1050 CZ TYR A 70 4.757 -2.419 9.024 1.00 1.11 C ATOM 1051 OH TYR A 70 5.939 -2.612 9.711 1.00 1.28 O ATOM 0 H TYR A 70 -0.283 -3.683 6.035 1.00 0.69 H new ATOM 0 HA TYR A 70 -0.003 -2.166 8.548 1.00 0.82 H new ATOM 0 HB2 TYR A 70 1.304 -1.768 5.832 1.00 0.80 H new ATOM 0 HB3 TYR A 70 1.029 -0.388 6.876 1.00 0.80 H new ATOM 0 HD1 TYR A 70 1.949 -3.833 8.009 1.00 1.34 H new ATOM 0 HD2 TYR A 70 3.246 0.166 7.423 1.00 1.00 H new ATOM 0 HE1 TYR A 70 3.986 -4.320 9.245 1.00 1.43 H new ATOM 0 HE2 TYR A 70 5.301 -0.313 8.660 1.00 1.12 H new ATOM 0 HH TYR A 70 6.459 -1.781 9.707 1.00 1.28 H new ATOM 1061 N GLY A 71 -1.150 -0.044 7.041 1.00 1.04 N ATOM 1062 CA GLY A 71 -2.225 0.851 6.683 1.00 1.17 C ATOM 1063 C GLY A 71 -1.752 1.982 5.787 1.00 1.20 C ATOM 1064 O GLY A 71 -2.419 3.003 5.658 1.00 1.49 O ATOM 0 H GLY A 71 -0.279 0.424 7.290 1.00 1.04 H new ATOM 0 HA2 GLY A 71 -3.009 0.290 6.175 1.00 1.17 H new ATOM 0 HA3 GLY A 71 -2.667 1.267 7.589 1.00 1.17 H new ATOM 1068 N ASN A 72 -0.602 1.809 5.155 1.00 1.02 N ATOM 1069 CA ASN A 72 -0.061 2.856 4.295 1.00 1.05 C ATOM 1070 C ASN A 72 -0.674 2.748 2.899 1.00 1.32 C ATOM 1071 O ASN A 72 -0.114 2.089 2.029 1.00 1.83 O ATOM 1072 CB ASN A 72 1.487 2.791 4.227 1.00 0.86 C ATOM 1073 CG ASN A 72 2.048 3.803 3.263 1.00 0.90 C ATOM 1074 OD1 ASN A 72 2.284 4.932 3.625 1.00 1.55 O ATOM 1075 ND2 ASN A 72 2.258 3.410 2.024 1.00 1.31 N ATOM 0 H ASN A 72 -0.030 0.967 5.218 1.00 1.02 H new ATOM 0 HA ASN A 72 -0.325 3.823 4.723 1.00 1.05 H new ATOM 0 HB2 ASN A 72 1.902 2.966 5.220 1.00 0.86 H new ATOM 0 HB3 ASN A 72 1.796 1.790 3.924 1.00 0.86 H new ATOM 0 HD21 ASN A 72 2.631 4.066 1.337 1.00 1.31 H new ATOM 0 HD22 ASN A 72 2.048 2.450 1.751 1.00 1.31 H new ATOM 1082 N VAL A 73 -1.852 3.369 2.701 1.00 1.43 N ATOM 1083 CA VAL A 73 -2.553 3.304 1.405 1.00 1.78 C ATOM 1084 C VAL A 73 -3.457 4.502 1.141 1.00 1.54 C ATOM 1085 O VAL A 73 -3.309 5.188 0.137 1.00 2.08 O ATOM 1086 CB VAL A 73 -3.427 2.038 1.274 1.00 2.40 C ATOM 1087 CG1 VAL A 73 -4.305 2.106 0.028 1.00 2.93 C ATOM 1088 CG2 VAL A 73 -2.579 0.783 1.220 1.00 3.06 C ATOM 0 H VAL A 73 -2.334 3.916 3.414 1.00 1.43 H new ATOM 0 HA VAL A 73 -1.746 3.292 0.673 1.00 1.78 H new ATOM 0 HB VAL A 73 -4.062 1.996 2.159 1.00 2.40 H new ATOM 0 HG11 VAL A 73 -4.910 1.202 -0.040 1.00 2.93 H new ATOM 0 HG12 VAL A 73 -4.958 2.976 0.090 1.00 2.93 H new ATOM 0 HG13 VAL A 73 -3.675 2.188 -0.857 1.00 2.93 H new ATOM 0 HG21 VAL A 73 -3.226 -0.089 1.128 1.00 3.06 H new ATOM 0 HG22 VAL A 73 -1.911 0.832 0.360 1.00 3.06 H new ATOM 0 HG23 VAL A 73 -1.989 0.703 2.133 1.00 3.06 H new ATOM 1098 N THR A 74 -4.388 4.746 2.039 1.00 1.27 N ATOM 1099 CA THR A 74 -5.499 5.644 1.744 1.00 1.39 C ATOM 1100 C THR A 74 -5.296 7.017 2.381 1.00 1.32 C ATOM 1101 O THR A 74 -4.649 7.124 3.427 1.00 1.60 O ATOM 1102 CB THR A 74 -6.842 5.045 2.224 1.00 1.90 C ATOM 1103 OG1 THR A 74 -6.991 5.208 3.637 1.00 2.46 O ATOM 1104 CG2 THR A 74 -6.934 3.562 1.885 1.00 2.49 C ATOM 0 H THR A 74 -4.404 4.341 2.975 1.00 1.27 H new ATOM 0 HA THR A 74 -5.530 5.765 0.661 1.00 1.39 H new ATOM 0 HB THR A 74 -7.639 5.580 1.708 1.00 1.90 H new ATOM 0 HG1 THR A 74 -7.847 4.825 3.922 1.00 2.46 H new ATOM 0 HG21 THR A 74 -7.888 3.167 2.234 1.00 2.49 H new ATOM 0 HG22 THR A 74 -6.860 3.430 0.806 1.00 2.49 H new ATOM 0 HG23 THR A 74 -6.120 3.026 2.373 1.00 2.49 H new ATOM 1112 N PRO A 75 -5.840 8.086 1.742 1.00 1.58 N ATOM 1113 CA PRO A 75 -5.773 9.463 2.237 1.00 1.81 C ATOM 1114 C PRO A 75 -6.035 9.537 3.728 1.00 1.51 C ATOM 1115 O PRO A 75 -7.141 9.259 4.200 1.00 1.78 O ATOM 1116 CB PRO A 75 -6.875 10.201 1.458 1.00 2.39 C ATOM 1117 CG PRO A 75 -7.549 9.162 0.623 1.00 2.65 C ATOM 1118 CD PRO A 75 -6.568 8.037 0.480 1.00 2.23 C ATOM 0 HA PRO A 75 -4.784 9.898 2.090 1.00 1.81 H new ATOM 0 HB2 PRO A 75 -7.583 10.676 2.137 1.00 2.39 H new ATOM 0 HB3 PRO A 75 -6.452 10.989 0.835 1.00 2.39 H new ATOM 0 HG2 PRO A 75 -8.468 8.818 1.097 1.00 2.65 H new ATOM 0 HG3 PRO A 75 -7.824 9.565 -0.352 1.00 2.65 H new ATOM 0 HD2 PRO A 75 -7.068 7.079 0.338 1.00 2.23 H new ATOM 0 HD3 PRO A 75 -5.907 8.182 -0.375 1.00 2.23 H new ATOM 1126 N GLY A 76 -5.007 9.903 4.458 1.00 1.33 N ATOM 1127 CA GLY A 76 -5.052 9.817 5.892 1.00 1.40 C ATOM 1128 C GLY A 76 -3.977 8.886 6.392 1.00 1.19 C ATOM 1129 O GLY A 76 -2.860 9.325 6.657 1.00 1.24 O ATOM 0 H GLY A 76 -4.131 10.263 4.079 1.00 1.33 H new ATOM 0 HA2 GLY A 76 -4.917 10.807 6.327 1.00 1.40 H new ATOM 0 HA3 GLY A 76 -6.031 9.459 6.212 1.00 1.40 H new ATOM 1133 N GLN A 77 -4.270 7.585 6.388 1.00 1.05 N ATOM 1134 CA GLN A 77 -3.352 6.591 6.941 1.00 1.07 C ATOM 1135 C GLN A 77 -2.076 6.563 6.130 1.00 0.83 C ATOM 1136 O GLN A 77 -0.978 6.507 6.661 1.00 0.84 O ATOM 1137 CB GLN A 77 -3.983 5.182 6.949 1.00 1.23 C ATOM 1138 CG GLN A 77 -5.032 4.944 5.882 1.00 1.61 C ATOM 1139 CD GLN A 77 -5.674 3.578 6.003 1.00 1.73 C ATOM 1140 OE1 GLN A 77 -6.689 3.413 6.678 1.00 1.86 O ATOM 1141 NE2 GLN A 77 -5.083 2.586 5.364 1.00 1.87 N ATOM 0 H GLN A 77 -5.134 7.197 6.009 1.00 1.05 H new ATOM 0 HA GLN A 77 -3.134 6.875 7.970 1.00 1.07 H new ATOM 0 HB2 GLN A 77 -3.190 4.444 6.828 1.00 1.23 H new ATOM 0 HB3 GLN A 77 -4.434 5.008 7.926 1.00 1.23 H new ATOM 0 HG2 GLN A 77 -5.802 5.713 5.954 1.00 1.61 H new ATOM 0 HG3 GLN A 77 -4.575 5.042 4.897 1.00 1.61 H new ATOM 0 HE21 GLN A 77 -4.242 2.763 4.814 1.00 1.87 H new ATOM 0 HE22 GLN A 77 -5.467 1.643 5.420 1.00 1.87 H new ATOM 1150 N VAL A 78 -2.240 6.697 4.849 1.00 0.69 N ATOM 1151 CA VAL A 78 -1.174 6.577 3.912 1.00 0.59 C ATOM 1152 C VAL A 78 0.016 7.452 4.299 1.00 0.55 C ATOM 1153 O VAL A 78 1.089 6.949 4.593 1.00 0.52 O ATOM 1154 CB VAL A 78 -1.737 6.942 2.532 1.00 0.63 C ATOM 1155 CG1 VAL A 78 -2.015 8.415 2.384 1.00 0.92 C ATOM 1156 CG2 VAL A 78 -0.865 6.428 1.433 1.00 0.97 C ATOM 0 H VAL A 78 -3.143 6.898 4.420 1.00 0.69 H new ATOM 0 HA VAL A 78 -0.791 5.557 3.898 1.00 0.59 H new ATOM 0 HB VAL A 78 -2.702 6.443 2.449 1.00 0.63 H new ATOM 0 HG11 VAL A 78 -2.411 8.612 1.388 1.00 0.92 H new ATOM 0 HG12 VAL A 78 -2.744 8.725 3.133 1.00 0.92 H new ATOM 0 HG13 VAL A 78 -1.091 8.976 2.524 1.00 0.92 H new ATOM 0 HG21 VAL A 78 -1.293 6.704 0.469 1.00 0.97 H new ATOM 0 HG22 VAL A 78 0.131 6.862 1.525 1.00 0.97 H new ATOM 0 HG23 VAL A 78 -0.795 5.342 1.501 1.00 0.97 H new ATOM 1166 N LYS A 79 -0.224 8.740 4.432 1.00 0.66 N ATOM 1167 CA LYS A 79 0.858 9.711 4.462 1.00 0.76 C ATOM 1168 C LYS A 79 1.791 9.423 5.617 1.00 0.71 C ATOM 1169 O LYS A 79 3.011 9.417 5.473 1.00 0.69 O ATOM 1170 CB LYS A 79 0.298 11.141 4.528 1.00 1.01 C ATOM 1171 CG LYS A 79 -0.693 11.373 5.657 1.00 1.56 C ATOM 1172 CD LYS A 79 -1.524 12.623 5.417 1.00 1.70 C ATOM 1173 CE LYS A 79 -2.503 12.864 6.552 1.00 1.81 C ATOM 1174 NZ LYS A 79 -1.839 13.436 7.750 1.00 2.13 N ATOM 0 H LYS A 79 -1.157 9.142 4.521 1.00 0.66 H new ATOM 0 HA LYS A 79 1.434 9.626 3.541 1.00 0.76 H new ATOM 0 HB2 LYS A 79 1.128 11.839 4.639 1.00 1.01 H new ATOM 0 HB3 LYS A 79 -0.188 11.372 3.580 1.00 1.01 H new ATOM 0 HG2 LYS A 79 -1.351 10.509 5.749 1.00 1.56 H new ATOM 0 HG3 LYS A 79 -0.156 11.467 6.601 1.00 1.56 H new ATOM 0 HD2 LYS A 79 -0.865 13.485 5.313 1.00 1.70 H new ATOM 0 HD3 LYS A 79 -2.070 12.524 4.479 1.00 1.70 H new ATOM 0 HE2 LYS A 79 -3.288 13.541 6.215 1.00 1.81 H new ATOM 0 HE3 LYS A 79 -2.986 11.924 6.820 1.00 1.81 H new ATOM 0 HZ1 LYS A 79 -2.544 13.584 8.500 1.00 2.13 H new ATOM 0 HZ2 LYS A 79 -1.107 12.779 8.088 1.00 2.13 H new ATOM 0 HZ3 LYS A 79 -1.400 14.346 7.503 1.00 2.13 H new ATOM 1188 N LYS A 80 1.201 9.106 6.740 1.00 0.77 N ATOM 1189 CA LYS A 80 1.946 8.960 7.962 1.00 0.85 C ATOM 1190 C LYS A 80 2.434 7.543 8.116 1.00 0.77 C ATOM 1191 O LYS A 80 3.524 7.301 8.630 1.00 0.79 O ATOM 1192 CB LYS A 80 1.083 9.417 9.128 1.00 1.14 C ATOM 1193 CG LYS A 80 -0.384 9.622 8.764 1.00 1.18 C ATOM 1194 CD LYS A 80 -1.158 8.325 8.780 1.00 1.40 C ATOM 1195 CE LYS A 80 -1.716 8.001 10.164 1.00 2.03 C ATOM 1196 NZ LYS A 80 -0.685 8.086 11.235 1.00 2.41 N ATOM 0 H LYS A 80 0.198 8.943 6.833 1.00 0.77 H new ATOM 0 HA LYS A 80 2.836 9.589 7.939 1.00 0.85 H new ATOM 0 HB2 LYS A 80 1.150 8.680 9.928 1.00 1.14 H new ATOM 0 HB3 LYS A 80 1.484 10.351 9.521 1.00 1.14 H new ATOM 0 HG2 LYS A 80 -0.837 10.323 9.465 1.00 1.18 H new ATOM 0 HG3 LYS A 80 -0.452 10.073 7.774 1.00 1.18 H new ATOM 0 HD2 LYS A 80 -1.978 8.385 8.065 1.00 1.40 H new ATOM 0 HD3 LYS A 80 -0.509 7.513 8.453 1.00 1.40 H new ATOM 0 HE2 LYS A 80 -2.529 8.689 10.393 1.00 2.03 H new ATOM 0 HE3 LYS A 80 -2.141 6.997 10.154 1.00 2.03 H new ATOM 0 HZ1 LYS A 80 -1.091 7.759 12.135 1.00 2.41 H new ATOM 0 HZ2 LYS A 80 0.127 7.487 10.984 1.00 2.41 H new ATOM 0 HZ3 LYS A 80 -0.369 9.072 11.336 1.00 2.41 H new ATOM 1210 N ILE A 81 1.629 6.605 7.660 1.00 0.76 N ATOM 1211 CA ILE A 81 2.036 5.216 7.652 1.00 0.81 C ATOM 1212 C ILE A 81 3.170 5.010 6.636 1.00 0.70 C ATOM 1213 O ILE A 81 3.781 3.955 6.574 1.00 0.84 O ATOM 1214 CB ILE A 81 0.848 4.264 7.382 1.00 0.93 C ATOM 1215 CG1 ILE A 81 -0.249 4.471 8.431 1.00 1.08 C ATOM 1216 CG2 ILE A 81 1.294 2.804 7.420 1.00 1.07 C ATOM 1217 CD1 ILE A 81 0.201 4.203 9.849 1.00 1.23 C ATOM 0 H ILE A 81 0.694 6.778 7.292 1.00 0.76 H new ATOM 0 HA ILE A 81 2.409 4.965 8.645 1.00 0.81 H new ATOM 0 HB ILE A 81 0.461 4.494 6.389 1.00 0.93 H new ATOM 0 HG12 ILE A 81 -0.614 5.496 8.364 1.00 1.08 H new ATOM 0 HG13 ILE A 81 -1.090 3.818 8.197 1.00 1.08 H new ATOM 0 HG21 ILE A 81 0.438 2.157 7.227 1.00 1.07 H new ATOM 0 HG22 ILE A 81 2.055 2.636 6.658 1.00 1.07 H new ATOM 0 HG23 ILE A 81 1.707 2.575 8.402 1.00 1.07 H new ATOM 0 HD11 ILE A 81 -0.631 4.371 10.533 1.00 1.23 H new ATOM 0 HD12 ILE A 81 0.538 3.170 9.935 1.00 1.23 H new ATOM 0 HD13 ILE A 81 1.021 4.874 10.104 1.00 1.23 H new ATOM 1229 N LEU A 82 3.424 6.004 5.796 1.00 0.54 N ATOM 1230 CA LEU A 82 4.628 5.983 4.974 1.00 0.54 C ATOM 1231 C LEU A 82 5.869 5.956 5.850 1.00 0.59 C ATOM 1232 O LEU A 82 6.863 5.319 5.512 1.00 0.65 O ATOM 1233 CB LEU A 82 4.679 7.171 4.017 1.00 0.51 C ATOM 1234 CG LEU A 82 5.975 7.291 3.222 1.00 0.63 C ATOM 1235 CD1 LEU A 82 6.186 6.059 2.353 1.00 0.79 C ATOM 1236 CD2 LEU A 82 5.963 8.548 2.367 1.00 0.76 C ATOM 0 H LEU A 82 2.826 6.820 5.666 1.00 0.54 H new ATOM 0 HA LEU A 82 4.599 5.075 4.372 1.00 0.54 H new ATOM 0 HB2 LEU A 82 3.846 7.094 3.319 1.00 0.51 H new ATOM 0 HB3 LEU A 82 4.533 8.088 4.588 1.00 0.51 H new ATOM 0 HG LEU A 82 6.803 7.361 3.927 1.00 0.63 H new ATOM 0 HD11 LEU A 82 7.116 6.163 1.793 1.00 0.79 H new ATOM 0 HD12 LEU A 82 6.240 5.173 2.985 1.00 0.79 H new ATOM 0 HD13 LEU A 82 5.353 5.958 1.657 1.00 0.79 H new ATOM 0 HD21 LEU A 82 6.896 8.616 1.807 1.00 0.76 H new ATOM 0 HD22 LEU A 82 5.125 8.507 1.672 1.00 0.76 H new ATOM 0 HD23 LEU A 82 5.860 9.423 3.008 1.00 0.76 H new ATOM 1248 N ALA A 83 5.819 6.674 6.969 1.00 0.62 N ATOM 1249 CA ALA A 83 6.874 6.568 7.969 1.00 0.73 C ATOM 1250 C ALA A 83 6.965 5.125 8.442 1.00 0.74 C ATOM 1251 O ALA A 83 8.028 4.636 8.831 1.00 0.88 O ATOM 1252 CB ALA A 83 6.617 7.507 9.139 1.00 0.84 C ATOM 0 H ALA A 83 5.070 7.326 7.203 1.00 0.62 H new ATOM 0 HA ALA A 83 7.823 6.863 7.521 1.00 0.73 H new ATOM 0 HB1 ALA A 83 7.420 7.406 9.869 1.00 0.84 H new ATOM 0 HB2 ALA A 83 6.580 8.535 8.779 1.00 0.84 H new ATOM 0 HB3 ALA A 83 5.666 7.253 9.608 1.00 0.84 H new ATOM 1258 N GLU A 84 5.817 4.462 8.413 1.00 0.64 N ATOM 1259 CA GLU A 84 5.734 3.050 8.718 1.00 0.72 C ATOM 1260 C GLU A 84 6.343 2.204 7.604 1.00 0.72 C ATOM 1261 O GLU A 84 6.889 1.133 7.877 1.00 0.89 O ATOM 1262 CB GLU A 84 4.290 2.642 8.983 1.00 0.82 C ATOM 1263 CG GLU A 84 3.959 2.446 10.453 1.00 1.27 C ATOM 1264 CD GLU A 84 4.122 3.712 11.270 1.00 1.49 C ATOM 1265 OE1 GLU A 84 5.249 3.983 11.737 1.00 2.09 O ATOM 1266 OE2 GLU A 84 3.124 4.446 11.439 1.00 1.93 O ATOM 0 H GLU A 84 4.922 4.891 8.177 1.00 0.64 H new ATOM 0 HA GLU A 84 6.314 2.869 9.623 1.00 0.72 H new ATOM 0 HB2 GLU A 84 3.628 3.403 8.571 1.00 0.82 H new ATOM 0 HB3 GLU A 84 4.082 1.715 8.448 1.00 0.82 H new ATOM 0 HG2 GLU A 84 2.933 2.091 10.544 1.00 1.27 H new ATOM 0 HG3 GLU A 84 4.603 1.669 10.864 1.00 1.27 H new ATOM 1273 N TYR A 85 6.243 2.652 6.346 1.00 0.66 N ATOM 1274 CA TYR A 85 6.874 1.950 5.273 1.00 0.80 C ATOM 1275 C TYR A 85 8.325 2.388 5.114 1.00 1.09 C ATOM 1276 O TYR A 85 9.100 2.231 6.081 1.00 1.77 O ATOM 1277 CB TYR A 85 6.104 2.160 3.989 1.00 0.75 C ATOM 1278 CG TYR A 85 4.888 1.357 3.960 1.00 0.68 C ATOM 1279 CD1 TYR A 85 4.463 0.738 5.076 1.00 0.76 C ATOM 1280 CD2 TYR A 85 4.180 1.221 2.833 1.00 0.71 C ATOM 1281 CE1 TYR A 85 3.350 -0.012 5.088 1.00 0.84 C ATOM 1282 CE2 TYR A 85 3.045 0.466 2.826 1.00 0.76 C ATOM 1283 CZ TYR A 85 2.629 -0.151 3.955 1.00 0.80 C ATOM 1284 OH TYR A 85 1.486 -0.903 3.943 1.00 0.96 O ATOM 1285 OXT TYR A 85 8.694 2.883 4.026 1.00 1.53 O ATOM 0 H TYR A 85 5.732 3.490 6.070 1.00 0.66 H new ATOM 0 HA TYR A 85 6.873 0.886 5.508 1.00 0.80 H new ATOM 0 HB2 TYR A 85 5.848 3.214 3.885 1.00 0.75 H new ATOM 0 HB3 TYR A 85 6.734 1.900 3.139 1.00 0.75 H new ATOM 0 HD1 TYR A 85 5.033 0.847 5.987 1.00 0.76 H new ATOM 0 HD2 TYR A 85 4.508 1.710 1.928 1.00 0.71 H new ATOM 0 HE1 TYR A 85 3.033 -0.501 5.998 1.00 0.84 H new ATOM 0 HE2 TYR A 85 2.475 0.360 1.915 1.00 0.76 H new ATOM 0 HH TYR A 85 1.149 -0.971 3.025 1.00 0.96 H new