USER MOD reduce.3.24.130724 H: found=0, std=0, add=621, rem=0, adj=19 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 32 GLN : amide:sc= -8.03! C(o=-14!,f=-11!) USER MOD Set 1.2: A 72 ASN : amide:sc= -5.81! K(o=-14!,f=-11) USER MOD Set 2.1: A 12 CYS SG : rot 156:sc= -5.54! USER MOD Set 2.2: A 17 CYS SG : rot 180:sc= -2.14! USER MOD Single : A 6 LYS NZ :NH3+ 166:sc= -0.026 (180deg=-0.232) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= -1.16 USER MOD Single : A 13 MET CE :methyl -168:sc= -0.627 (180deg=-1.26) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -160:sc= -0.0514 (180deg=-0.355) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=-0.046) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ -161:sc= 1.24 (180deg=0.392) USER MOD Single : A 41 THR OG1 : rot -25:sc= 0.442 USER MOD Single : A 47 SER OG : rot 3:sc= 1.24 USER MOD Single : A 50 THR OG1 : rot 180:sc= -0.0245 USER MOD Single : A 53 CYS SG : rot 180:sc= -0.128 USER MOD Single : A 57 CYS SG : rot 180:sc= 0 USER MOD Single : A 64 MET CE :methyl -171:sc= -0.562 (180deg=-0.684) 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 80:sc= -5.9! USER MOD Single : A 77 GLN : amide:sc= -0.664 K(o=-0.66,f=-1.2!) USER MOD Single : A 79 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 80 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.0103) USER MOD Single : A 85 TYR OH : rot 180:sc= -0.836 USER MOD ----------------------------------------------------------------- ATOM 79 N LYS A 6 10.635 -6.853 -0.440 1.00 1.95 N ATOM 80 CA LYS A 6 10.754 -7.350 0.903 1.00 1.86 C ATOM 81 C LYS A 6 9.373 -7.436 1.538 1.00 1.59 C ATOM 82 O LYS A 6 9.013 -8.454 2.128 1.00 2.36 O ATOM 83 CB LYS A 6 11.690 -6.436 1.695 1.00 2.32 C ATOM 84 CG LYS A 6 11.998 -6.960 3.073 1.00 2.95 C ATOM 85 CD LYS A 6 12.524 -8.383 3.016 1.00 3.15 C ATOM 86 CE LYS A 6 13.931 -8.458 2.439 1.00 3.81 C ATOM 87 NZ LYS A 6 14.931 -7.782 3.305 1.00 4.58 N ATOM 0 HA LYS A 6 11.181 -8.353 0.903 1.00 1.86 H new ATOM 0 HB2 LYS A 6 12.622 -6.313 1.143 1.00 2.32 H new ATOM 0 HB3 LYS A 6 11.237 -5.448 1.781 1.00 2.32 H new ATOM 0 HG2 LYS A 6 12.735 -6.316 3.553 1.00 2.95 H new ATOM 0 HG3 LYS A 6 11.098 -6.927 3.687 1.00 2.95 H new ATOM 0 HD2 LYS A 6 12.522 -8.809 4.019 1.00 3.15 H new ATOM 0 HD3 LYS A 6 11.853 -8.992 2.410 1.00 3.15 H new ATOM 0 HE2 LYS A 6 14.213 -9.503 2.309 1.00 3.81 H new ATOM 0 HE3 LYS A 6 13.941 -8.000 1.450 1.00 3.81 H new ATOM 0 HZ1 LYS A 6 15.889 -8.055 3.007 1.00 4.58 H new ATOM 0 HZ2 LYS A 6 14.823 -6.751 3.221 1.00 4.58 H new ATOM 0 HZ3 LYS A 6 14.782 -8.066 4.294 1.00 4.58 H new ATOM 101 N TYR A 7 8.612 -6.357 1.427 1.00 0.92 N ATOM 102 CA TYR A 7 7.232 -6.338 1.838 1.00 0.79 C ATOM 103 C TYR A 7 6.292 -6.276 0.628 1.00 0.68 C ATOM 104 O TYR A 7 5.902 -5.186 0.204 1.00 0.66 O ATOM 105 CB TYR A 7 7.014 -5.121 2.723 1.00 0.97 C ATOM 106 CG TYR A 7 8.136 -4.922 3.680 1.00 1.07 C ATOM 107 CD1 TYR A 7 8.718 -6.005 4.294 1.00 1.30 C ATOM 108 CD2 TYR A 7 8.625 -3.662 3.951 1.00 1.17 C ATOM 109 CE1 TYR A 7 9.758 -5.855 5.155 1.00 1.48 C ATOM 110 CE2 TYR A 7 9.675 -3.488 4.818 1.00 1.31 C ATOM 111 CZ TYR A 7 10.246 -4.592 5.423 1.00 1.41 C ATOM 112 OH TYR A 7 11.308 -4.439 6.287 1.00 1.64 O ATOM 0 H TYR A 7 8.944 -5.471 1.047 1.00 0.92 H new ATOM 0 HA TYR A 7 7.008 -7.255 2.383 1.00 0.79 H new ATOM 0 HB2 TYR A 7 6.907 -4.233 2.100 1.00 0.97 H new ATOM 0 HB3 TYR A 7 6.082 -5.237 3.276 1.00 0.97 H new ATOM 0 HD1 TYR A 7 8.341 -6.996 4.088 1.00 1.30 H new ATOM 0 HD2 TYR A 7 8.177 -2.802 3.476 1.00 1.17 H new ATOM 0 HE1 TYR A 7 10.201 -6.719 5.627 1.00 1.48 H new ATOM 0 HE2 TYR A 7 10.052 -2.497 5.026 1.00 1.31 H new ATOM 0 HH TYR A 7 11.530 -3.488 6.367 1.00 1.64 H new ATOM 122 N PRO A 8 5.955 -7.436 0.030 1.00 0.74 N ATOM 123 CA PRO A 8 4.902 -7.536 -0.994 1.00 0.77 C ATOM 124 C PRO A 8 3.580 -6.922 -0.530 1.00 0.68 C ATOM 125 O PRO A 8 2.806 -7.552 0.187 1.00 0.72 O ATOM 126 CB PRO A 8 4.752 -9.046 -1.170 1.00 0.94 C ATOM 127 CG PRO A 8 6.102 -9.581 -0.869 1.00 1.02 C ATOM 128 CD PRO A 8 6.607 -8.742 0.266 1.00 0.93 C ATOM 0 HA PRO A 8 5.158 -6.999 -1.908 1.00 0.77 H new ATOM 0 HB2 PRO A 8 4.002 -9.454 -0.493 1.00 0.94 H new ATOM 0 HB3 PRO A 8 4.439 -9.300 -2.183 1.00 0.94 H new ATOM 0 HG2 PRO A 8 6.056 -10.634 -0.592 1.00 1.02 H new ATOM 0 HG3 PRO A 8 6.758 -9.508 -1.736 1.00 1.02 H new ATOM 0 HD2 PRO A 8 6.330 -9.162 1.233 1.00 0.93 H new ATOM 0 HD3 PRO A 8 7.694 -8.659 0.254 1.00 0.93 H new ATOM 136 N ILE A 9 3.337 -5.688 -0.935 1.00 0.68 N ATOM 137 CA ILE A 9 2.209 -4.928 -0.445 1.00 0.70 C ATOM 138 C ILE A 9 0.934 -5.180 -1.249 1.00 0.79 C ATOM 139 O ILE A 9 0.934 -5.104 -2.471 1.00 1.11 O ATOM 140 CB ILE A 9 2.534 -3.404 -0.381 1.00 0.84 C ATOM 141 CG1 ILE A 9 1.303 -2.549 -0.707 1.00 1.35 C ATOM 142 CG2 ILE A 9 3.688 -3.054 -1.301 1.00 1.32 C ATOM 143 CD1 ILE A 9 1.586 -1.066 -0.709 1.00 1.52 C ATOM 0 H ILE A 9 3.916 -5.189 -1.611 1.00 0.68 H new ATOM 0 HA ILE A 9 2.019 -5.281 0.569 1.00 0.70 H new ATOM 0 HB ILE A 9 2.832 -3.179 0.643 1.00 0.84 H new ATOM 0 HG12 ILE A 9 0.917 -2.839 -1.684 1.00 1.35 H new ATOM 0 HG13 ILE A 9 0.520 -2.761 0.021 1.00 1.35 H new ATOM 0 HG21 ILE A 9 3.893 -1.985 -1.237 1.00 1.32 H new ATOM 0 HG22 ILE A 9 4.575 -3.613 -1.001 1.00 1.32 H new ATOM 0 HG23 ILE A 9 3.426 -3.312 -2.327 1.00 1.32 H new ATOM 0 HD11 ILE A 9 0.672 -0.522 -0.947 1.00 1.52 H new ATOM 0 HD12 ILE A 9 1.944 -0.762 0.275 1.00 1.52 H new ATOM 0 HD13 ILE A 9 2.347 -0.842 -1.457 1.00 1.52 H new ATOM 155 N SER A 10 -0.150 -5.488 -0.546 1.00 0.68 N ATOM 156 CA SER A 10 -1.450 -5.633 -1.179 1.00 0.79 C ATOM 157 C SER A 10 -2.174 -4.304 -1.161 1.00 0.87 C ATOM 158 O SER A 10 -2.179 -3.598 -0.150 1.00 0.97 O ATOM 159 CB SER A 10 -2.305 -6.679 -0.473 1.00 0.85 C ATOM 160 OG SER A 10 -2.759 -6.221 0.785 1.00 1.45 O ATOM 0 H SER A 10 -0.152 -5.642 0.462 1.00 0.68 H new ATOM 0 HA SER A 10 -1.287 -5.962 -2.205 1.00 0.79 H new ATOM 0 HB2 SER A 10 -3.161 -6.932 -1.099 1.00 0.85 H new ATOM 0 HB3 SER A 10 -1.726 -7.593 -0.340 1.00 0.85 H new ATOM 0 HG SER A 10 -3.305 -6.916 1.209 1.00 1.45 H new ATOM 166 N VAL A 11 -2.770 -3.957 -2.279 1.00 1.02 N ATOM 167 CA VAL A 11 -3.467 -2.697 -2.395 1.00 1.21 C ATOM 168 C VAL A 11 -4.950 -2.931 -2.627 1.00 1.30 C ATOM 169 O VAL A 11 -5.337 -3.605 -3.583 1.00 1.56 O ATOM 170 CB VAL A 11 -2.862 -1.849 -3.519 1.00 1.57 C ATOM 171 CG1 VAL A 11 -3.353 -0.411 -3.450 1.00 2.21 C ATOM 172 CG2 VAL A 11 -1.348 -1.935 -3.432 1.00 1.75 C ATOM 0 H VAL A 11 -2.786 -4.531 -3.122 1.00 1.02 H new ATOM 0 HA VAL A 11 -3.352 -2.148 -1.460 1.00 1.21 H new ATOM 0 HB VAL A 11 -3.185 -2.237 -4.485 1.00 1.57 H new ATOM 0 HG11 VAL A 11 -2.906 0.165 -4.260 1.00 2.21 H new ATOM 0 HG12 VAL A 11 -4.439 -0.392 -3.547 1.00 2.21 H new ATOM 0 HG13 VAL A 11 -3.067 0.026 -2.493 1.00 2.21 H new ATOM 0 HG21 VAL A 11 -0.903 -1.336 -4.227 1.00 1.75 H new ATOM 0 HG22 VAL A 11 -1.017 -1.558 -2.464 1.00 1.75 H new ATOM 0 HG23 VAL A 11 -1.036 -2.973 -3.543 1.00 1.75 H new ATOM 182 N CYS A 12 -5.767 -2.395 -1.731 1.00 1.34 N ATOM 183 CA CYS A 12 -7.190 -2.671 -1.737 1.00 1.64 C ATOM 184 C CYS A 12 -7.903 -2.097 -2.951 1.00 1.93 C ATOM 185 O CYS A 12 -7.883 -0.891 -3.203 1.00 2.04 O ATOM 186 CB CYS A 12 -7.845 -2.111 -0.477 1.00 1.81 C ATOM 187 SG CYS A 12 -9.652 -2.200 -0.513 1.00 2.24 S ATOM 0 H CYS A 12 -5.463 -1.764 -0.989 1.00 1.34 H new ATOM 0 HA CYS A 12 -7.287 -3.756 -1.773 1.00 1.64 H new ATOM 0 HB2 CYS A 12 -7.478 -2.660 0.390 1.00 1.81 H new ATOM 0 HB3 CYS A 12 -7.541 -1.072 -0.349 1.00 1.81 H new ATOM 0 HG CYS A 12 -10.111 -2.199 0.703 1.00 2.24 H new ATOM 192 N MET A 13 -8.507 -2.996 -3.706 1.00 2.37 N ATOM 193 CA MET A 13 -9.555 -2.653 -4.650 1.00 2.90 C ATOM 194 C MET A 13 -10.779 -3.484 -4.309 1.00 3.31 C ATOM 195 O MET A 13 -11.641 -3.733 -5.154 1.00 3.89 O ATOM 196 CB MET A 13 -9.117 -2.917 -6.095 1.00 3.36 C ATOM 197 CG MET A 13 -8.099 -1.922 -6.619 1.00 3.78 C ATOM 198 SD MET A 13 -8.768 -0.249 -6.732 1.00 4.53 S ATOM 199 CE MET A 13 -7.337 0.632 -7.351 1.00 5.12 C ATOM 0 H MET A 13 -8.283 -3.991 -3.681 1.00 2.37 H new ATOM 0 HA MET A 13 -9.779 -1.589 -4.575 1.00 2.90 H new ATOM 0 HB2 MET A 13 -8.696 -3.921 -6.159 1.00 3.36 H new ATOM 0 HB3 MET A 13 -9.995 -2.897 -6.740 1.00 3.36 H new ATOM 0 HG2 MET A 13 -7.228 -1.919 -5.964 1.00 3.78 H new ATOM 0 HG3 MET A 13 -7.757 -2.241 -7.603 1.00 3.78 H new ATOM 0 HE1 MET A 13 -7.510 1.706 -7.276 1.00 5.12 H new ATOM 0 HE2 MET A 13 -6.461 0.364 -6.760 1.00 5.12 H new ATOM 0 HE3 MET A 13 -7.168 0.364 -8.394 1.00 5.12 H new ATOM 209 N GLY A 14 -10.822 -3.931 -3.053 1.00 3.15 N ATOM 210 CA GLY A 14 -11.824 -4.884 -2.623 1.00 3.68 C ATOM 211 C GLY A 14 -13.227 -4.322 -2.597 1.00 3.86 C ATOM 212 O GLY A 14 -13.452 -3.146 -2.881 1.00 3.63 O ATOM 0 H GLY A 14 -10.171 -3.643 -2.322 1.00 3.15 H new ATOM 0 HA2 GLY A 14 -11.800 -5.747 -3.288 1.00 3.68 H new ATOM 0 HA3 GLY A 14 -11.567 -5.242 -1.626 1.00 3.68 H new ATOM 216 N THR A 15 -14.170 -5.171 -2.238 1.00 4.43 N ATOM 217 CA THR A 15 -15.569 -4.795 -2.201 1.00 4.67 C ATOM 218 C THR A 15 -15.868 -3.773 -1.096 1.00 4.26 C ATOM 219 O THR A 15 -16.578 -2.796 -1.323 1.00 4.19 O ATOM 220 CB THR A 15 -16.464 -6.047 -2.045 1.00 5.44 C ATOM 221 OG1 THR A 15 -17.840 -5.668 -1.943 1.00 5.88 O ATOM 222 CG2 THR A 15 -16.060 -6.875 -0.827 1.00 5.97 C ATOM 0 H THR A 15 -13.989 -6.137 -1.965 1.00 4.43 H new ATOM 0 HA THR A 15 -15.798 -4.314 -3.152 1.00 4.67 H new ATOM 0 HB THR A 15 -16.327 -6.663 -2.934 1.00 5.44 H new ATOM 0 HG1 THR A 15 -18.394 -6.471 -1.846 1.00 5.88 H new ATOM 0 HG21 THR A 15 -16.710 -7.747 -0.748 1.00 5.97 H new ATOM 0 HG22 THR A 15 -15.026 -7.202 -0.936 1.00 5.97 H new ATOM 0 HG23 THR A 15 -16.156 -6.268 0.073 1.00 5.97 H new ATOM 230 N ALA A 16 -15.318 -4.001 0.095 1.00 4.19 N ATOM 231 CA ALA A 16 -15.671 -3.205 1.264 1.00 4.01 C ATOM 232 C ALA A 16 -15.096 -1.791 1.207 1.00 3.32 C ATOM 233 O ALA A 16 -15.836 -0.805 1.234 1.00 3.20 O ATOM 234 CB ALA A 16 -15.212 -3.912 2.530 1.00 4.41 C ATOM 0 H ALA A 16 -14.627 -4.730 0.274 1.00 4.19 H new ATOM 0 HA ALA A 16 -16.756 -3.104 1.272 1.00 4.01 H new ATOM 0 HB1 ALA A 16 -15.479 -3.311 3.399 1.00 4.41 H new ATOM 0 HB2 ALA A 16 -15.697 -4.886 2.599 1.00 4.41 H new ATOM 0 HB3 ALA A 16 -14.131 -4.046 2.500 1.00 4.41 H new ATOM 240 N CYS A 17 -13.776 -1.704 1.101 1.00 2.98 N ATOM 241 CA CYS A 17 -13.067 -0.433 1.213 1.00 2.50 C ATOM 242 C CYS A 17 -13.430 0.511 0.061 1.00 2.22 C ATOM 243 O CYS A 17 -13.550 1.725 0.245 1.00 2.18 O ATOM 244 CB CYS A 17 -11.562 -0.689 1.203 1.00 2.33 C ATOM 245 SG CYS A 17 -11.010 -1.702 2.601 1.00 2.81 S ATOM 0 H CYS A 17 -13.169 -2.507 0.936 1.00 2.98 H new ATOM 0 HA CYS A 17 -13.362 0.041 2.149 1.00 2.50 H new ATOM 0 HB2 CYS A 17 -11.289 -1.185 0.271 1.00 2.33 H new ATOM 0 HB3 CYS A 17 -11.036 0.265 1.222 1.00 2.33 H new ATOM 0 HG CYS A 17 -9.724 -1.880 2.527 1.00 2.81 H new ATOM 250 N PHE A 18 -13.646 -0.073 -1.117 1.00 2.35 N ATOM 251 CA PHE A 18 -13.807 0.678 -2.366 1.00 2.43 C ATOM 252 C PHE A 18 -14.989 1.643 -2.314 1.00 2.49 C ATOM 253 O PHE A 18 -14.948 2.718 -2.915 1.00 2.58 O ATOM 254 CB PHE A 18 -13.987 -0.300 -3.533 1.00 2.91 C ATOM 255 CG PHE A 18 -14.013 0.345 -4.891 1.00 3.20 C ATOM 256 CD1 PHE A 18 -12.841 0.541 -5.607 1.00 3.33 C ATOM 257 CD2 PHE A 18 -15.209 0.767 -5.445 1.00 3.57 C ATOM 258 CE1 PHE A 18 -12.864 1.143 -6.850 1.00 3.84 C ATOM 259 CE2 PHE A 18 -15.239 1.370 -6.686 1.00 4.04 C ATOM 260 CZ PHE A 18 -14.056 1.517 -7.411 1.00 4.18 C ATOM 0 H PHE A 18 -13.715 -1.084 -1.235 1.00 2.35 H new ATOM 0 HA PHE A 18 -12.906 1.275 -2.510 1.00 2.43 H new ATOM 0 HB2 PHE A 18 -13.177 -1.029 -3.507 1.00 2.91 H new ATOM 0 HB3 PHE A 18 -14.917 -0.850 -3.389 1.00 2.91 H new ATOM 0 HD1 PHE A 18 -11.899 0.219 -5.187 1.00 3.33 H new ATOM 0 HD2 PHE A 18 -16.130 0.623 -4.900 1.00 3.57 H new ATOM 0 HE1 PHE A 18 -11.940 1.319 -7.381 1.00 3.84 H new ATOM 0 HE2 PHE A 18 -16.173 1.726 -7.094 1.00 4.04 H new ATOM 0 HZ PHE A 18 -14.080 1.924 -8.411 1.00 4.18 H new ATOM 270 N VAL A 19 -16.016 1.286 -1.559 1.00 2.63 N ATOM 271 CA VAL A 19 -17.277 2.022 -1.585 1.00 2.75 C ATOM 272 C VAL A 19 -17.116 3.402 -0.948 1.00 2.50 C ATOM 273 O VAL A 19 -17.843 4.340 -1.274 1.00 2.61 O ATOM 274 CB VAL A 19 -18.390 1.248 -0.840 1.00 3.19 C ATOM 275 CG1 VAL A 19 -19.741 1.928 -1.011 1.00 3.59 C ATOM 276 CG2 VAL A 19 -18.452 -0.194 -1.318 1.00 3.65 C ATOM 0 H VAL A 19 -16.004 0.491 -0.919 1.00 2.63 H new ATOM 0 HA VAL A 19 -17.562 2.138 -2.631 1.00 2.75 H new ATOM 0 HB VAL A 19 -18.146 1.250 0.222 1.00 3.19 H new ATOM 0 HG11 VAL A 19 -20.504 1.362 -0.477 1.00 3.59 H new ATOM 0 HG12 VAL A 19 -19.692 2.940 -0.609 1.00 3.59 H new ATOM 0 HG13 VAL A 19 -19.996 1.970 -2.070 1.00 3.59 H new ATOM 0 HG21 VAL A 19 -19.241 -0.721 -0.782 1.00 3.65 H new ATOM 0 HG22 VAL A 19 -18.664 -0.214 -2.387 1.00 3.65 H new ATOM 0 HG23 VAL A 19 -17.496 -0.682 -1.128 1.00 3.65 H new ATOM 286 N LYS A 20 -16.140 3.531 -0.063 1.00 2.35 N ATOM 287 CA LYS A 20 -15.944 4.769 0.682 1.00 2.40 C ATOM 288 C LYS A 20 -15.096 5.762 -0.110 1.00 2.13 C ATOM 289 O LYS A 20 -14.685 6.799 0.413 1.00 2.30 O ATOM 290 CB LYS A 20 -15.262 4.450 2.012 1.00 2.62 C ATOM 291 CG LYS A 20 -15.934 3.318 2.772 1.00 3.06 C ATOM 292 CD LYS A 20 -17.336 3.699 3.216 1.00 3.55 C ATOM 293 CE LYS A 20 -17.306 4.651 4.399 1.00 4.20 C ATOM 294 NZ LYS A 20 -16.767 3.995 5.618 1.00 4.79 N ATOM 0 H LYS A 20 -15.470 2.794 0.158 1.00 2.35 H new ATOM 0 HA LYS A 20 -16.917 5.226 0.861 1.00 2.40 H new ATOM 0 HB2 LYS A 20 -14.221 4.186 1.825 1.00 2.62 H new ATOM 0 HB3 LYS A 20 -15.257 5.345 2.635 1.00 2.62 H new ATOM 0 HG2 LYS A 20 -15.980 2.431 2.140 1.00 3.06 H new ATOM 0 HG3 LYS A 20 -15.334 3.057 3.644 1.00 3.06 H new ATOM 0 HD2 LYS A 20 -17.868 4.165 2.386 1.00 3.55 H new ATOM 0 HD3 LYS A 20 -17.890 2.800 3.485 1.00 3.55 H new ATOM 0 HE2 LYS A 20 -16.695 5.519 4.152 1.00 4.20 H new ATOM 0 HE3 LYS A 20 -18.313 5.017 4.598 1.00 4.20 H new ATOM 0 HZ1 LYS A 20 -17.064 4.529 6.460 1.00 4.79 H new ATOM 0 HZ2 LYS A 20 -17.131 3.023 5.678 1.00 4.79 H new ATOM 0 HZ3 LYS A 20 -15.728 3.974 5.570 1.00 4.79 H new ATOM 308 N GLY A 21 -14.839 5.438 -1.370 1.00 1.87 N ATOM 309 CA GLY A 21 -14.033 6.299 -2.218 1.00 1.72 C ATOM 310 C GLY A 21 -12.557 6.058 -1.995 1.00 1.41 C ATOM 311 O GLY A 21 -11.717 6.924 -2.255 1.00 1.40 O ATOM 0 H GLY A 21 -15.176 4.589 -1.824 1.00 1.87 H new ATOM 0 HA2 GLY A 21 -14.280 6.118 -3.264 1.00 1.72 H new ATOM 0 HA3 GLY A 21 -14.269 7.343 -2.011 1.00 1.72 H new ATOM 315 N ALA A 22 -12.239 4.847 -1.563 1.00 1.30 N ATOM 316 CA ALA A 22 -10.887 4.511 -1.146 1.00 1.24 C ATOM 317 C ALA A 22 -9.967 4.386 -2.342 1.00 1.03 C ATOM 318 O ALA A 22 -8.752 4.512 -2.213 1.00 1.06 O ATOM 319 CB ALA A 22 -10.890 3.221 -0.347 1.00 1.46 C ATOM 0 H ALA A 22 -12.904 4.077 -1.492 1.00 1.30 H new ATOM 0 HA ALA A 22 -10.515 5.317 -0.514 1.00 1.24 H new ATOM 0 HB1 ALA A 22 -9.872 2.980 -0.041 1.00 1.46 H new ATOM 0 HB2 ALA A 22 -11.516 3.342 0.537 1.00 1.46 H new ATOM 0 HB3 ALA A 22 -11.284 2.413 -0.963 1.00 1.46 H new ATOM 325 N ASP A 23 -10.559 4.171 -3.506 1.00 1.00 N ATOM 326 CA ASP A 23 -9.794 3.956 -4.720 1.00 1.04 C ATOM 327 C ASP A 23 -8.965 5.190 -5.061 1.00 0.84 C ATOM 328 O ASP A 23 -7.827 5.076 -5.496 1.00 0.78 O ATOM 329 CB ASP A 23 -10.716 3.597 -5.889 1.00 1.37 C ATOM 330 CG ASP A 23 -11.616 4.742 -6.303 1.00 1.81 C ATOM 331 OD1 ASP A 23 -12.524 5.104 -5.525 1.00 2.00 O ATOM 332 OD2 ASP A 23 -11.411 5.290 -7.405 1.00 2.42 O ATOM 0 H ASP A 23 -11.570 4.141 -3.634 1.00 1.00 H new ATOM 0 HA ASP A 23 -9.117 3.120 -4.546 1.00 1.04 H new ATOM 0 HB2 ASP A 23 -10.110 3.291 -6.742 1.00 1.37 H new ATOM 0 HB3 ASP A 23 -11.331 2.741 -5.611 1.00 1.37 H new ATOM 337 N LYS A 24 -9.510 6.379 -4.855 1.00 0.83 N ATOM 338 CA LYS A 24 -8.748 7.582 -5.143 1.00 0.85 C ATOM 339 C LYS A 24 -7.608 7.723 -4.165 1.00 0.81 C ATOM 340 O LYS A 24 -6.518 8.166 -4.524 1.00 0.83 O ATOM 341 CB LYS A 24 -9.649 8.809 -5.096 1.00 1.04 C ATOM 342 CG LYS A 24 -10.925 8.634 -5.897 1.00 1.35 C ATOM 343 CD LYS A 24 -11.745 9.905 -5.931 1.00 1.89 C ATOM 344 CE LYS A 24 -11.018 11.008 -6.690 1.00 2.46 C ATOM 345 NZ LYS A 24 -11.827 12.251 -6.803 1.00 3.03 N ATOM 0 H LYS A 24 -10.453 6.535 -4.499 1.00 0.83 H new ATOM 0 HA LYS A 24 -8.335 7.501 -6.148 1.00 0.85 H new ATOM 0 HB2 LYS A 24 -9.904 9.027 -4.059 1.00 1.04 H new ATOM 0 HB3 LYS A 24 -9.101 9.671 -5.478 1.00 1.04 H new ATOM 0 HG2 LYS A 24 -10.677 8.334 -6.915 1.00 1.35 H new ATOM 0 HG3 LYS A 24 -11.519 7.830 -5.463 1.00 1.35 H new ATOM 0 HD2 LYS A 24 -12.707 9.708 -6.404 1.00 1.89 H new ATOM 0 HD3 LYS A 24 -11.951 10.235 -4.913 1.00 1.89 H new ATOM 0 HE2 LYS A 24 -10.079 11.234 -6.185 1.00 2.46 H new ATOM 0 HE3 LYS A 24 -10.765 10.651 -7.688 1.00 2.46 H new ATOM 0 HZ1 LYS A 24 -11.288 12.970 -7.327 1.00 3.03 H new ATOM 0 HZ2 LYS A 24 -12.712 12.044 -7.309 1.00 3.03 H new ATOM 0 HZ3 LYS A 24 -12.048 12.609 -5.852 1.00 3.03 H new ATOM 359 N VAL A 25 -7.848 7.338 -2.933 1.00 0.87 N ATOM 360 CA VAL A 25 -6.820 7.439 -1.931 1.00 1.01 C ATOM 361 C VAL A 25 -5.726 6.397 -2.139 1.00 0.81 C ATOM 362 O VAL A 25 -4.585 6.625 -1.750 1.00 0.74 O ATOM 363 CB VAL A 25 -7.367 7.354 -0.504 1.00 1.39 C ATOM 364 CG1 VAL A 25 -6.362 7.967 0.455 1.00 2.26 C ATOM 365 CG2 VAL A 25 -8.716 8.052 -0.396 1.00 1.53 C ATOM 0 H VAL A 25 -8.736 6.957 -2.606 1.00 0.87 H new ATOM 0 HA VAL A 25 -6.385 8.431 -2.053 1.00 1.01 H new ATOM 0 HB VAL A 25 -7.519 6.307 -0.242 1.00 1.39 H new ATOM 0 HG11 VAL A 25 -6.748 7.909 1.473 1.00 2.26 H new ATOM 0 HG12 VAL A 25 -5.420 7.422 0.392 1.00 2.26 H new ATOM 0 HG13 VAL A 25 -6.196 9.011 0.189 1.00 2.26 H new ATOM 0 HG21 VAL A 25 -9.083 7.978 0.628 1.00 1.53 H new ATOM 0 HG22 VAL A 25 -8.605 9.102 -0.666 1.00 1.53 H new ATOM 0 HG23 VAL A 25 -9.427 7.577 -1.072 1.00 1.53 H new ATOM 375 N VAL A 26 -6.048 5.243 -2.728 1.00 0.80 N ATOM 376 CA VAL A 26 -4.986 4.313 -3.080 1.00 0.81 C ATOM 377 C VAL A 26 -4.069 5.005 -4.090 1.00 0.67 C ATOM 378 O VAL A 26 -2.854 4.833 -4.070 1.00 0.70 O ATOM 379 CB VAL A 26 -5.476 2.948 -3.638 1.00 1.00 C ATOM 380 CG1 VAL A 26 -6.593 2.375 -2.782 1.00 1.57 C ATOM 381 CG2 VAL A 26 -5.900 3.047 -5.090 1.00 1.37 C ATOM 0 H VAL A 26 -6.995 4.943 -2.961 1.00 0.80 H new ATOM 0 HA VAL A 26 -4.458 4.061 -2.160 1.00 0.81 H new ATOM 0 HB VAL A 26 -4.630 2.262 -3.595 1.00 1.00 H new ATOM 0 HG11 VAL A 26 -6.916 1.420 -3.197 1.00 1.57 H new ATOM 0 HG12 VAL A 26 -6.232 2.225 -1.765 1.00 1.57 H new ATOM 0 HG13 VAL A 26 -7.434 3.068 -2.770 1.00 1.57 H new ATOM 0 HG21 VAL A 26 -6.235 2.070 -5.439 1.00 1.37 H new ATOM 0 HG22 VAL A 26 -6.715 3.765 -5.183 1.00 1.37 H new ATOM 0 HG23 VAL A 26 -5.055 3.378 -5.694 1.00 1.37 H new ATOM 391 N HIS A 27 -4.674 5.795 -4.991 1.00 0.63 N ATOM 392 CA HIS A 27 -3.905 6.626 -5.910 1.00 0.65 C ATOM 393 C HIS A 27 -3.047 7.599 -5.129 1.00 0.55 C ATOM 394 O HIS A 27 -1.886 7.833 -5.470 1.00 0.57 O ATOM 395 CB HIS A 27 -4.810 7.371 -6.897 1.00 0.78 C ATOM 396 CG HIS A 27 -4.054 8.038 -8.007 1.00 0.95 C ATOM 397 ND1 HIS A 27 -3.576 9.329 -7.922 1.00 1.01 N ATOM 398 CD2 HIS A 27 -3.665 7.579 -9.223 1.00 1.21 C ATOM 399 CE1 HIS A 27 -2.929 9.628 -9.029 1.00 1.24 C ATOM 400 NE2 HIS A 27 -2.969 8.588 -9.834 1.00 1.35 N ATOM 0 H HIS A 27 -5.686 5.871 -5.097 1.00 0.63 H new ATOM 0 HA HIS A 27 -3.260 5.972 -6.497 1.00 0.65 H new ATOM 0 HB2 HIS A 27 -5.525 6.669 -7.325 1.00 0.78 H new ATOM 0 HB3 HIS A 27 -5.385 8.122 -6.356 1.00 0.78 H new ATOM 0 HD2 HIS A 27 -3.867 6.600 -9.633 1.00 1.21 H new ATOM 0 HE1 HIS A 27 -2.446 10.570 -9.241 1.00 1.24 H new ATOM 0 HE2 HIS A 27 -2.550 8.541 -10.763 1.00 1.35 H new ATOM 409 N ALA A 28 -3.633 8.153 -4.078 1.00 0.52 N ATOM 410 CA ALA A 28 -2.916 9.058 -3.186 1.00 0.54 C ATOM 411 C ALA A 28 -1.649 8.382 -2.699 1.00 0.49 C ATOM 412 O ALA A 28 -0.582 8.984 -2.724 1.00 0.52 O ATOM 413 CB ALA A 28 -3.786 9.494 -2.013 1.00 0.65 C ATOM 0 H ALA A 28 -4.607 7.992 -3.820 1.00 0.52 H new ATOM 0 HA ALA A 28 -2.654 9.959 -3.740 1.00 0.54 H new ATOM 0 HB1 ALA A 28 -3.219 10.167 -1.370 1.00 0.65 H new ATOM 0 HB2 ALA A 28 -4.670 10.009 -2.388 1.00 0.65 H new ATOM 0 HB3 ALA A 28 -4.092 8.618 -1.441 1.00 0.65 H new ATOM 419 N PHE A 29 -1.776 7.108 -2.303 1.00 0.51 N ATOM 420 CA PHE A 29 -0.621 6.280 -1.968 1.00 0.59 C ATOM 421 C PHE A 29 0.411 6.384 -3.054 1.00 0.59 C ATOM 422 O PHE A 29 1.525 6.824 -2.827 1.00 0.66 O ATOM 423 CB PHE A 29 -1.009 4.811 -1.838 1.00 0.75 C ATOM 424 CG PHE A 29 0.195 3.925 -1.756 1.00 0.91 C ATOM 425 CD1 PHE A 29 1.262 4.291 -0.963 1.00 1.05 C ATOM 426 CD2 PHE A 29 0.282 2.761 -2.503 1.00 1.49 C ATOM 427 CE1 PHE A 29 2.396 3.526 -0.911 1.00 1.40 C ATOM 428 CE2 PHE A 29 1.418 1.978 -2.448 1.00 1.98 C ATOM 429 CZ PHE A 29 2.480 2.361 -1.652 1.00 1.84 C ATOM 0 H PHE A 29 -2.673 6.632 -2.208 1.00 0.51 H new ATOM 0 HA PHE A 29 -0.228 6.639 -1.017 1.00 0.59 H new ATOM 0 HB2 PHE A 29 -1.623 4.674 -0.948 1.00 0.75 H new ATOM 0 HB3 PHE A 29 -1.618 4.519 -2.693 1.00 0.75 H new ATOM 0 HD1 PHE A 29 1.202 5.194 -0.374 1.00 1.05 H new ATOM 0 HD2 PHE A 29 -0.544 2.464 -3.132 1.00 1.49 H new ATOM 0 HE1 PHE A 29 3.226 3.832 -0.291 1.00 1.40 H new ATOM 0 HE2 PHE A 29 1.476 1.068 -3.026 1.00 1.98 H new ATOM 0 HZ PHE A 29 3.372 1.754 -1.608 1.00 1.84 H new ATOM 439 N LYS A 30 0.013 5.967 -4.231 1.00 0.62 N ATOM 440 CA LYS A 30 0.919 5.931 -5.374 1.00 0.74 C ATOM 441 C LYS A 30 1.735 7.218 -5.489 1.00 0.68 C ATOM 442 O LYS A 30 2.957 7.192 -5.633 1.00 0.79 O ATOM 443 CB LYS A 30 0.146 5.659 -6.663 1.00 0.88 C ATOM 444 CG LYS A 30 -0.539 4.303 -6.671 1.00 1.49 C ATOM 445 CD LYS A 30 -1.184 4.006 -8.011 1.00 1.85 C ATOM 446 CE LYS A 30 -1.794 2.613 -8.029 1.00 2.43 C ATOM 447 NZ LYS A 30 -2.374 2.279 -9.355 1.00 2.85 N ATOM 0 H LYS A 30 -0.934 5.645 -4.432 1.00 0.62 H new ATOM 0 HA LYS A 30 1.622 5.114 -5.213 1.00 0.74 H new ATOM 0 HB2 LYS A 30 -0.603 6.439 -6.802 1.00 0.88 H new ATOM 0 HB3 LYS A 30 0.830 5.719 -7.510 1.00 0.88 H new ATOM 0 HG2 LYS A 30 0.189 3.526 -6.438 1.00 1.49 H new ATOM 0 HG3 LYS A 30 -1.297 4.274 -5.888 1.00 1.49 H new ATOM 0 HD2 LYS A 30 -1.956 4.747 -8.219 1.00 1.85 H new ATOM 0 HD3 LYS A 30 -0.440 4.091 -8.803 1.00 1.85 H new ATOM 0 HE2 LYS A 30 -1.030 1.879 -7.772 1.00 2.43 H new ATOM 0 HE3 LYS A 30 -2.570 2.547 -7.266 1.00 2.43 H new ATOM 0 HZ1 LYS A 30 -2.779 1.322 -9.325 1.00 2.85 H new ATOM 0 HZ2 LYS A 30 -3.120 2.964 -9.590 1.00 2.85 H new ATOM 0 HZ3 LYS A 30 -1.629 2.317 -10.079 1.00 2.85 H new ATOM 461 N GLU A 31 1.062 8.333 -5.343 1.00 0.61 N ATOM 462 CA GLU A 31 1.705 9.637 -5.480 1.00 0.73 C ATOM 463 C GLU A 31 2.498 10.002 -4.246 1.00 0.72 C ATOM 464 O GLU A 31 3.618 10.504 -4.352 1.00 0.83 O ATOM 465 CB GLU A 31 0.667 10.712 -5.794 1.00 0.87 C ATOM 466 CG GLU A 31 -0.093 10.455 -7.084 1.00 1.24 C ATOM 467 CD GLU A 31 0.806 10.472 -8.301 1.00 1.84 C ATOM 468 OE1 GLU A 31 1.057 11.563 -8.853 1.00 2.21 O ATOM 469 OE2 GLU A 31 1.275 9.391 -8.706 1.00 2.23 O ATOM 0 H GLU A 31 0.066 8.374 -5.129 1.00 0.61 H new ATOM 0 HA GLU A 31 2.407 9.575 -6.311 1.00 0.73 H new ATOM 0 HB2 GLU A 31 -0.042 10.774 -4.969 1.00 0.87 H new ATOM 0 HB3 GLU A 31 1.165 11.679 -5.860 1.00 0.87 H new ATOM 0 HG2 GLU A 31 -0.594 9.489 -7.020 1.00 1.24 H new ATOM 0 HG3 GLU A 31 -0.870 11.210 -7.200 1.00 1.24 H new ATOM 476 N GLN A 32 1.925 9.757 -3.084 1.00 0.70 N ATOM 477 CA GLN A 32 2.604 10.003 -1.841 1.00 0.85 C ATOM 478 C GLN A 32 3.835 9.114 -1.739 1.00 0.92 C ATOM 479 O GLN A 32 4.792 9.446 -1.036 1.00 1.16 O ATOM 480 CB GLN A 32 1.671 9.798 -0.659 1.00 0.89 C ATOM 481 CG GLN A 32 1.399 8.353 -0.358 1.00 1.46 C ATOM 482 CD GLN A 32 2.068 7.885 0.907 1.00 1.62 C ATOM 483 OE1 GLN A 32 2.450 6.726 1.031 1.00 2.54 O ATOM 484 NE2 GLN A 32 2.202 8.781 1.867 1.00 1.18 N ATOM 0 H GLN A 32 0.981 9.384 -2.982 1.00 0.70 H new ATOM 0 HA GLN A 32 2.928 11.043 -1.818 1.00 0.85 H new ATOM 0 HB2 GLN A 32 2.105 10.270 0.223 1.00 0.89 H new ATOM 0 HB3 GLN A 32 0.726 10.304 -0.859 1.00 0.89 H new ATOM 0 HG2 GLN A 32 0.323 8.201 -0.272 1.00 1.46 H new ATOM 0 HG3 GLN A 32 1.742 7.742 -1.193 1.00 1.46 H new ATOM 0 HE21 GLN A 32 1.871 9.735 1.724 1.00 1.18 H new ATOM 0 HE22 GLN A 32 2.637 8.519 2.752 1.00 1.18 H new ATOM 493 N LEU A 33 3.804 7.986 -2.456 1.00 0.81 N ATOM 494 CA LEU A 33 4.956 7.138 -2.562 1.00 0.93 C ATOM 495 C LEU A 33 6.044 7.911 -3.254 1.00 1.07 C ATOM 496 O LEU A 33 7.151 8.002 -2.738 1.00 1.69 O ATOM 497 CB LEU A 33 4.654 5.842 -3.325 1.00 1.17 C ATOM 498 CG LEU A 33 5.901 5.149 -3.849 1.00 1.42 C ATOM 499 CD1 LEU A 33 6.870 4.878 -2.731 1.00 2.06 C ATOM 500 CD2 LEU A 33 5.575 3.867 -4.551 1.00 1.99 C ATOM 0 H LEU A 33 2.985 7.654 -2.965 1.00 0.81 H new ATOM 0 HA LEU A 33 5.269 6.843 -1.561 1.00 0.93 H new ATOM 0 HB2 LEU A 33 4.116 5.159 -2.668 1.00 1.17 H new ATOM 0 HB3 LEU A 33 3.993 6.067 -4.162 1.00 1.17 H new ATOM 0 HG LEU A 33 6.360 5.825 -4.570 1.00 1.42 H new ATOM 0 HD11 LEU A 33 7.755 4.382 -3.129 1.00 2.06 H new ATOM 0 HD12 LEU A 33 7.161 5.820 -2.265 1.00 2.06 H new ATOM 0 HD13 LEU A 33 6.397 4.236 -1.988 1.00 2.06 H new ATOM 0 HD21 LEU A 33 6.495 3.405 -4.910 1.00 1.99 H new ATOM 0 HD22 LEU A 33 5.074 3.190 -3.859 1.00 1.99 H new ATOM 0 HD23 LEU A 33 4.918 4.072 -5.397 1.00 1.99 H new ATOM 512 N LYS A 34 5.716 8.428 -4.450 1.00 0.94 N ATOM 513 CA LYS A 34 6.640 9.203 -5.298 1.00 1.45 C ATOM 514 C LYS A 34 7.725 8.290 -5.827 1.00 1.39 C ATOM 515 O LYS A 34 8.449 8.610 -6.774 1.00 1.76 O ATOM 516 CB LYS A 34 7.234 10.404 -4.542 1.00 2.17 C ATOM 517 CG LYS A 34 8.632 10.156 -3.955 1.00 2.88 C ATOM 518 CD LYS A 34 8.679 10.373 -2.444 1.00 3.44 C ATOM 519 CE LYS A 34 9.881 9.674 -1.801 1.00 3.73 C ATOM 520 NZ LYS A 34 11.174 10.303 -2.187 1.00 4.48 N ATOM 0 H LYS A 34 4.789 8.318 -4.861 1.00 0.94 H new ATOM 0 HA LYS A 34 6.081 9.612 -6.140 1.00 1.45 H new ATOM 0 HB2 LYS A 34 7.284 11.256 -5.220 1.00 2.17 H new ATOM 0 HB3 LYS A 34 6.557 10.679 -3.733 1.00 2.17 H new ATOM 0 HG2 LYS A 34 8.942 9.136 -4.182 1.00 2.88 H new ATOM 0 HG3 LYS A 34 9.348 10.822 -4.437 1.00 2.88 H new ATOM 0 HD2 LYS A 34 8.725 11.441 -2.232 1.00 3.44 H new ATOM 0 HD3 LYS A 34 7.759 9.998 -1.995 1.00 3.44 H new ATOM 0 HE2 LYS A 34 9.776 9.700 -0.716 1.00 3.73 H new ATOM 0 HE3 LYS A 34 9.888 8.624 -2.095 1.00 3.73 H new ATOM 0 HZ1 LYS A 34 11.952 9.636 -2.009 1.00 4.48 H new ATOM 0 HZ2 LYS A 34 11.153 10.548 -3.197 1.00 4.48 H new ATOM 0 HZ3 LYS A 34 11.322 11.165 -1.625 1.00 4.48 H new ATOM 534 N ILE A 35 7.771 7.134 -5.187 1.00 1.35 N ATOM 535 CA ILE A 35 8.613 6.004 -5.493 1.00 1.63 C ATOM 536 C ILE A 35 10.088 6.305 -5.369 1.00 1.96 C ATOM 537 O ILE A 35 10.905 5.393 -5.395 1.00 2.64 O ATOM 538 CB ILE A 35 8.306 5.391 -6.849 1.00 2.12 C ATOM 539 CG1 ILE A 35 6.978 5.901 -7.410 1.00 2.74 C ATOM 540 CG2 ILE A 35 8.263 3.894 -6.676 1.00 2.59 C ATOM 541 CD1 ILE A 35 6.484 5.150 -8.629 1.00 3.76 C ATOM 0 H ILE A 35 7.173 6.954 -4.380 1.00 1.35 H new ATOM 0 HA ILE A 35 8.370 5.265 -4.730 1.00 1.63 H new ATOM 0 HB ILE A 35 9.080 5.676 -7.562 1.00 2.12 H new ATOM 0 HG12 ILE A 35 6.220 5.840 -6.629 1.00 2.74 H new ATOM 0 HG13 ILE A 35 7.087 6.955 -7.667 1.00 2.74 H new ATOM 0 HG21 ILE A 35 8.044 3.423 -7.634 1.00 2.59 H new ATOM 0 HG22 ILE A 35 9.228 3.542 -6.311 1.00 2.59 H new ATOM 0 HG23 ILE A 35 7.486 3.633 -5.958 1.00 2.59 H new ATOM 0 HD11 ILE A 35 5.538 5.577 -8.961 1.00 3.76 H new ATOM 0 HD12 ILE A 35 7.219 5.232 -9.429 1.00 3.76 H new ATOM 0 HD13 ILE A 35 6.339 4.100 -8.375 1.00 3.76 H new ATOM 553 N ASP A 36 10.403 7.573 -5.220 1.00 2.13 N ATOM 554 CA ASP A 36 11.743 8.052 -4.944 1.00 2.80 C ATOM 555 C ASP A 36 12.646 7.825 -6.146 1.00 3.12 C ATOM 556 O ASP A 36 13.112 8.772 -6.778 1.00 3.82 O ATOM 557 CB ASP A 36 12.275 7.330 -3.719 1.00 3.08 C ATOM 558 CG ASP A 36 13.536 7.954 -3.171 1.00 3.97 C ATOM 559 OD1 ASP A 36 13.448 8.906 -2.378 1.00 4.62 O ATOM 560 OD2 ASP A 36 14.635 7.483 -3.538 1.00 4.20 O ATOM 0 H ASP A 36 9.715 8.323 -5.289 1.00 2.13 H new ATOM 0 HA ASP A 36 11.721 9.124 -4.749 1.00 2.80 H new ATOM 0 HB2 ASP A 36 11.509 7.329 -2.943 1.00 3.08 H new ATOM 0 HB3 ASP A 36 12.472 6.289 -3.974 1.00 3.08 H new ATOM 565 N ILE A 37 12.801 6.555 -6.474 1.00 2.97 N ATOM 566 CA ILE A 37 13.584 6.085 -7.605 1.00 3.62 C ATOM 567 C ILE A 37 13.285 4.616 -7.884 1.00 3.68 C ATOM 568 O ILE A 37 13.899 4.009 -8.761 1.00 4.36 O ATOM 569 CB ILE A 37 15.084 6.134 -7.311 1.00 4.24 C ATOM 570 CG1 ILE A 37 15.304 5.459 -5.965 1.00 4.13 C ATOM 571 CG2 ILE A 37 15.657 7.547 -7.360 1.00 4.75 C ATOM 572 CD1 ILE A 37 16.658 5.720 -5.337 1.00 5.00 C ATOM 0 H ILE A 37 12.372 5.797 -5.944 1.00 2.97 H new ATOM 0 HA ILE A 37 13.322 6.732 -8.442 1.00 3.62 H new ATOM 0 HB ILE A 37 15.628 5.602 -8.091 1.00 4.24 H new ATOM 0 HG12 ILE A 37 14.529 5.794 -5.276 1.00 4.13 H new ATOM 0 HG13 ILE A 37 15.178 4.383 -6.089 1.00 4.13 H new ATOM 0 HG21 ILE A 37 16.725 7.514 -7.143 1.00 4.75 H new ATOM 0 HG22 ILE A 37 15.501 7.969 -8.353 1.00 4.75 H new ATOM 0 HG23 ILE A 37 15.155 8.169 -6.619 1.00 4.75 H new ATOM 0 HD11 ILE A 37 16.723 5.199 -4.382 1.00 5.00 H new ATOM 0 HD12 ILE A 37 17.443 5.359 -6.001 1.00 5.00 H new ATOM 0 HD13 ILE A 37 16.784 6.791 -5.175 1.00 5.00 H new ATOM 584 N GLY A 38 12.333 4.047 -7.158 1.00 3.22 N ATOM 585 CA GLY A 38 12.226 2.606 -7.130 1.00 3.64 C ATOM 586 C GLY A 38 11.086 2.096 -6.291 1.00 3.45 C ATOM 587 O GLY A 38 10.398 1.147 -6.665 1.00 4.13 O ATOM 0 H GLY A 38 11.644 4.549 -6.597 1.00 3.22 H new ATOM 0 HA2 GLY A 38 12.106 2.240 -8.150 1.00 3.64 H new ATOM 0 HA3 GLY A 38 13.159 2.189 -6.750 1.00 3.64 H new ATOM 591 N ASP A 39 10.872 2.757 -5.173 1.00 2.80 N ATOM 592 CA ASP A 39 10.227 2.147 -4.046 1.00 2.71 C ATOM 593 C ASP A 39 9.713 3.156 -3.064 1.00 2.33 C ATOM 594 O ASP A 39 9.851 4.355 -3.262 1.00 2.74 O ATOM 595 CB ASP A 39 11.284 1.267 -3.432 1.00 3.05 C ATOM 596 CG ASP A 39 10.940 0.638 -2.129 1.00 3.76 C ATOM 597 OD1 ASP A 39 10.286 -0.406 -2.133 1.00 4.14 O ATOM 598 OD2 ASP A 39 11.362 1.179 -1.098 1.00 4.31 O ATOM 0 H ASP A 39 11.142 3.730 -5.027 1.00 2.80 H new ATOM 0 HA ASP A 39 9.343 1.585 -4.349 1.00 2.71 H new ATOM 0 HB2 ASP A 39 11.525 0.475 -4.141 1.00 3.05 H new ATOM 0 HB3 ASP A 39 12.188 1.861 -3.298 1.00 3.05 H new ATOM 603 N VAL A 40 9.103 2.619 -2.038 1.00 1.99 N ATOM 604 CA VAL A 40 8.604 3.342 -0.873 1.00 2.05 C ATOM 605 C VAL A 40 9.346 4.636 -0.655 1.00 2.30 C ATOM 606 O VAL A 40 8.781 5.727 -0.536 1.00 2.96 O ATOM 607 CB VAL A 40 8.824 2.434 0.328 1.00 1.94 C ATOM 608 CG1 VAL A 40 9.127 3.202 1.587 1.00 2.24 C ATOM 609 CG2 VAL A 40 7.636 1.570 0.525 1.00 2.34 C ATOM 0 H VAL A 40 8.927 1.616 -1.980 1.00 1.99 H new ATOM 0 HA VAL A 40 7.553 3.593 -1.018 1.00 2.05 H new ATOM 0 HB VAL A 40 9.699 1.819 0.117 1.00 1.94 H new ATOM 0 HG11 VAL A 40 9.275 2.505 2.412 1.00 2.24 H new ATOM 0 HG12 VAL A 40 10.032 3.792 1.444 1.00 2.24 H new ATOM 0 HG13 VAL A 40 8.294 3.866 1.818 1.00 2.24 H new ATOM 0 HG21 VAL A 40 7.797 0.921 1.386 1.00 2.34 H new ATOM 0 HG22 VAL A 40 6.758 2.192 0.699 1.00 2.34 H new ATOM 0 HG23 VAL A 40 7.478 0.960 -0.365 1.00 2.34 H new ATOM 619 N THR A 41 10.615 4.451 -0.692 1.00 2.14 N ATOM 620 CA THR A 41 11.606 5.467 -0.466 1.00 2.64 C ATOM 621 C THR A 41 12.977 4.868 -0.711 1.00 2.56 C ATOM 622 O THR A 41 13.741 5.379 -1.523 1.00 2.86 O ATOM 623 CB THR A 41 11.585 6.106 0.958 1.00 3.16 C ATOM 624 OG1 THR A 41 10.251 6.423 1.387 1.00 3.46 O ATOM 625 CG2 THR A 41 12.411 7.385 0.968 1.00 3.83 C ATOM 0 H THR A 41 11.025 3.538 -0.891 1.00 2.14 H new ATOM 0 HA THR A 41 11.371 6.275 -1.158 1.00 2.64 H new ATOM 0 HB THR A 41 12.006 5.370 1.644 1.00 3.16 H new ATOM 0 HG1 THR A 41 9.677 6.550 0.603 1.00 3.46 H new ATOM 0 HG21 THR A 41 12.390 7.824 1.966 1.00 3.83 H new ATOM 0 HG22 THR A 41 13.441 7.155 0.694 1.00 3.83 H new ATOM 0 HG23 THR A 41 11.994 8.093 0.252 1.00 3.83 H new ATOM 633 N PRO A 42 13.317 3.761 -0.030 1.00 2.63 N ATOM 634 CA PRO A 42 14.642 3.222 -0.109 1.00 2.78 C ATOM 635 C PRO A 42 14.953 2.358 -1.334 1.00 2.23 C ATOM 636 O PRO A 42 16.072 1.847 -1.416 1.00 2.68 O ATOM 637 CB PRO A 42 14.801 2.397 1.178 1.00 3.58 C ATOM 638 CG PRO A 42 13.526 2.566 1.934 1.00 3.83 C ATOM 639 CD PRO A 42 12.508 3.012 0.931 1.00 3.17 C ATOM 0 HA PRO A 42 15.346 4.047 -0.214 1.00 2.78 H new ATOM 0 HB2 PRO A 42 14.982 1.347 0.949 1.00 3.58 H new ATOM 0 HB3 PRO A 42 15.651 2.747 1.763 1.00 3.58 H new ATOM 0 HG2 PRO A 42 13.225 1.631 2.406 1.00 3.83 H new ATOM 0 HG3 PRO A 42 13.639 3.303 2.730 1.00 3.83 H new ATOM 0 HD2 PRO A 42 12.002 2.167 0.464 1.00 3.17 H new ATOM 0 HD3 PRO A 42 11.737 3.635 1.385 1.00 3.17 H new ATOM 647 N ASP A 43 13.994 2.142 -2.265 1.00 1.68 N ATOM 648 CA ASP A 43 14.306 1.425 -3.502 1.00 2.02 C ATOM 649 C ASP A 43 14.371 -0.050 -3.168 1.00 1.92 C ATOM 650 O ASP A 43 14.873 -0.879 -3.926 1.00 2.45 O ATOM 651 CB ASP A 43 15.609 1.931 -4.159 1.00 2.73 C ATOM 652 CG ASP A 43 15.987 1.175 -5.422 1.00 3.63 C ATOM 653 OD1 ASP A 43 15.303 1.345 -6.453 1.00 4.26 O ATOM 654 OD2 ASP A 43 16.973 0.404 -5.388 1.00 4.00 O ATOM 0 H ASP A 43 13.025 2.449 -2.179 1.00 1.68 H new ATOM 0 HA ASP A 43 13.527 1.606 -4.243 1.00 2.02 H new ATOM 0 HB2 ASP A 43 15.498 2.989 -4.398 1.00 2.73 H new ATOM 0 HB3 ASP A 43 16.424 1.850 -3.440 1.00 2.73 H new ATOM 659 N GLY A 44 13.812 -0.375 -2.012 1.00 1.56 N ATOM 660 CA GLY A 44 13.733 -1.749 -1.626 1.00 1.72 C ATOM 661 C GLY A 44 13.001 -1.948 -0.335 1.00 1.52 C ATOM 662 O GLY A 44 13.590 -2.263 0.697 1.00 2.01 O ATOM 0 H GLY A 44 13.418 0.289 -1.346 1.00 1.56 H new ATOM 0 HA2 GLY A 44 13.233 -2.314 -2.413 1.00 1.72 H new ATOM 0 HA3 GLY A 44 14.741 -2.154 -1.533 1.00 1.72 H new ATOM 666 N ARG A 45 11.708 -1.758 -0.413 1.00 1.08 N ATOM 667 CA ARG A 45 10.835 -1.842 0.723 1.00 1.04 C ATOM 668 C ARG A 45 9.520 -2.492 0.307 1.00 0.95 C ATOM 669 O ARG A 45 9.154 -3.569 0.776 1.00 1.30 O ATOM 670 CB ARG A 45 10.593 -0.415 1.194 1.00 1.03 C ATOM 671 CG ARG A 45 10.004 -0.283 2.585 1.00 1.37 C ATOM 672 CD ARG A 45 11.049 -0.598 3.642 1.00 1.78 C ATOM 673 NE ARG A 45 10.697 -0.044 4.942 1.00 2.21 N ATOM 674 CZ ARG A 45 11.538 0.051 5.967 1.00 2.73 C ATOM 675 NH1 ARG A 45 12.787 -0.394 5.866 1.00 3.14 N ATOM 676 NH2 ARG A 45 11.131 0.604 7.101 1.00 3.34 N ATOM 0 H ARG A 45 11.227 -1.537 -1.285 1.00 1.08 H new ATOM 0 HA ARG A 45 11.271 -2.444 1.520 1.00 1.04 H new ATOM 0 HB2 ARG A 45 11.539 0.125 1.165 1.00 1.03 H new ATOM 0 HB3 ARG A 45 9.925 0.075 0.486 1.00 1.03 H new ATOM 0 HG2 ARG A 45 9.625 0.729 2.731 1.00 1.37 H new ATOM 0 HG3 ARG A 45 9.156 -0.959 2.692 1.00 1.37 H new ATOM 0 HD2 ARG A 45 11.163 -1.679 3.728 1.00 1.78 H new ATOM 0 HD3 ARG A 45 12.014 -0.200 3.328 1.00 1.78 H new ATOM 0 HE ARG A 45 9.743 0.293 5.075 1.00 2.21 H new ATOM 0 HH11 ARG A 45 13.110 -0.814 4.994 1.00 3.14 H new ATOM 0 HH12 ARG A 45 13.422 -0.315 6.660 1.00 3.14 H new ATOM 0 HH21 ARG A 45 10.177 0.954 7.184 1.00 3.34 H new ATOM 0 HH22 ARG A 45 11.772 0.679 7.891 1.00 3.34 H new ATOM 690 N PHE A 46 8.853 -1.834 -0.621 1.00 0.77 N ATOM 691 CA PHE A 46 7.529 -2.200 -1.069 1.00 0.81 C ATOM 692 C PHE A 46 7.568 -2.925 -2.427 1.00 0.98 C ATOM 693 O PHE A 46 8.542 -2.816 -3.169 1.00 1.61 O ATOM 694 CB PHE A 46 6.703 -0.903 -1.149 1.00 1.33 C ATOM 695 CG PHE A 46 6.571 -0.293 -2.521 1.00 1.09 C ATOM 696 CD1 PHE A 46 7.698 0.047 -3.237 1.00 1.27 C ATOM 697 CD2 PHE A 46 5.327 -0.067 -3.096 1.00 1.28 C ATOM 698 CE1 PHE A 46 7.596 0.586 -4.505 1.00 1.79 C ATOM 699 CE2 PHE A 46 5.219 0.478 -4.357 1.00 1.77 C ATOM 700 CZ PHE A 46 6.356 0.794 -5.067 1.00 2.07 C ATOM 0 H PHE A 46 9.228 -1.011 -1.094 1.00 0.77 H new ATOM 0 HA PHE A 46 7.074 -2.901 -0.369 1.00 0.81 H new ATOM 0 HB2 PHE A 46 5.703 -1.107 -0.765 1.00 1.33 H new ATOM 0 HB3 PHE A 46 7.155 -0.165 -0.486 1.00 1.33 H new ATOM 0 HD1 PHE A 46 8.674 -0.110 -2.801 1.00 1.27 H new ATOM 0 HD2 PHE A 46 4.432 -0.322 -2.547 1.00 1.28 H new ATOM 0 HE1 PHE A 46 8.489 0.844 -5.055 1.00 1.79 H new ATOM 0 HE2 PHE A 46 4.245 0.657 -4.788 1.00 1.77 H new ATOM 0 HZ PHE A 46 6.275 1.204 -6.063 1.00 2.07 H new ATOM 710 N SER A 47 6.517 -3.690 -2.705 1.00 0.83 N ATOM 711 CA SER A 47 6.233 -4.249 -4.036 1.00 1.07 C ATOM 712 C SER A 47 4.798 -4.736 -4.044 1.00 1.07 C ATOM 713 O SER A 47 4.460 -5.685 -3.347 1.00 1.22 O ATOM 714 CB SER A 47 7.181 -5.398 -4.403 1.00 1.34 C ATOM 715 OG SER A 47 8.499 -4.929 -4.639 1.00 1.91 O ATOM 0 H SER A 47 5.822 -3.947 -2.004 1.00 0.83 H new ATOM 0 HA SER A 47 6.387 -3.469 -4.782 1.00 1.07 H new ATOM 0 HB2 SER A 47 7.194 -6.132 -3.597 1.00 1.34 H new ATOM 0 HB3 SER A 47 6.810 -5.907 -5.293 1.00 1.34 H new ATOM 0 HG SER A 47 8.539 -3.965 -4.466 1.00 1.91 H new ATOM 721 N ILE A 48 3.963 -4.091 -4.830 1.00 1.27 N ATOM 722 CA ILE A 48 2.525 -4.204 -4.658 1.00 1.50 C ATOM 723 C ILE A 48 1.888 -5.293 -5.506 1.00 1.43 C ATOM 724 O ILE A 48 2.421 -5.690 -6.548 1.00 1.75 O ATOM 725 CB ILE A 48 1.827 -2.891 -5.022 1.00 2.21 C ATOM 726 CG1 ILE A 48 2.059 -2.580 -6.494 1.00 2.84 C ATOM 727 CG2 ILE A 48 2.329 -1.752 -4.154 1.00 2.84 C ATOM 728 CD1 ILE A 48 1.173 -1.485 -6.999 1.00 3.19 C ATOM 0 H ILE A 48 4.252 -3.482 -5.595 1.00 1.27 H new ATOM 0 HA ILE A 48 2.393 -4.456 -3.606 1.00 1.50 H new ATOM 0 HB ILE A 48 0.758 -3.002 -4.843 1.00 2.21 H new ATOM 0 HG12 ILE A 48 3.101 -2.296 -6.641 1.00 2.84 H new ATOM 0 HG13 ILE A 48 1.888 -3.481 -7.083 1.00 2.84 H new ATOM 0 HG21 ILE A 48 1.818 -0.830 -4.432 1.00 2.84 H new ATOM 0 HG22 ILE A 48 2.128 -1.977 -3.107 1.00 2.84 H new ATOM 0 HG23 ILE A 48 3.402 -1.630 -4.299 1.00 2.84 H new ATOM 0 HD11 ILE A 48 1.382 -1.305 -8.054 1.00 3.19 H new ATOM 0 HD12 ILE A 48 0.130 -1.777 -6.880 1.00 3.19 H new ATOM 0 HD13 ILE A 48 1.362 -0.574 -6.432 1.00 3.19 H new ATOM 740 N ASP A 49 0.749 -5.780 -5.025 1.00 1.31 N ATOM 741 CA ASP A 49 -0.182 -6.535 -5.854 1.00 1.69 C ATOM 742 C ASP A 49 -1.575 -6.583 -5.218 1.00 1.64 C ATOM 743 O ASP A 49 -1.730 -6.693 -4.001 1.00 1.41 O ATOM 744 CB ASP A 49 0.333 -7.963 -6.080 1.00 2.12 C ATOM 745 CG ASP A 49 0.288 -8.828 -4.829 1.00 2.77 C ATOM 746 OD1 ASP A 49 1.266 -8.817 -4.056 1.00 3.22 O ATOM 747 OD2 ASP A 49 -0.717 -9.543 -4.625 1.00 3.31 O ATOM 0 H ASP A 49 0.447 -5.664 -4.058 1.00 1.31 H new ATOM 0 HA ASP A 49 -0.257 -6.026 -6.815 1.00 1.69 H new ATOM 0 HB2 ASP A 49 -0.262 -8.436 -6.861 1.00 2.12 H new ATOM 0 HB3 ASP A 49 1.359 -7.918 -6.444 1.00 2.12 H new ATOM 752 N THR A 50 -2.576 -6.406 -6.070 1.00 2.02 N ATOM 753 CA THR A 50 -3.976 -6.738 -5.790 1.00 2.18 C ATOM 754 C THR A 50 -4.191 -8.129 -5.172 1.00 2.22 C ATOM 755 O THR A 50 -4.989 -8.290 -4.253 1.00 2.15 O ATOM 756 CB THR A 50 -4.838 -6.604 -7.057 1.00 2.76 C ATOM 757 OG1 THR A 50 -4.282 -7.391 -8.115 1.00 3.22 O ATOM 758 CG2 THR A 50 -4.934 -5.152 -7.494 1.00 3.25 C ATOM 0 H THR A 50 -2.438 -6.017 -7.003 1.00 2.02 H new ATOM 0 HA THR A 50 -4.289 -6.013 -5.039 1.00 2.18 H new ATOM 0 HB THR A 50 -5.841 -6.965 -6.827 1.00 2.76 H new ATOM 0 HG1 THR A 50 -4.838 -7.301 -8.917 1.00 3.22 H new ATOM 0 HG21 THR A 50 -5.548 -5.082 -8.392 1.00 3.25 H new ATOM 0 HG22 THR A 50 -5.387 -4.562 -6.698 1.00 3.25 H new ATOM 0 HG23 THR A 50 -3.936 -4.769 -7.707 1.00 3.25 H new ATOM 766 N LEU A 51 -3.462 -9.115 -5.710 1.00 2.53 N ATOM 767 CA LEU A 51 -3.766 -10.552 -5.569 1.00 2.91 C ATOM 768 C LEU A 51 -3.973 -11.008 -4.123 1.00 2.86 C ATOM 769 O LEU A 51 -4.714 -11.956 -3.876 1.00 3.11 O ATOM 770 CB LEU A 51 -2.664 -11.407 -6.214 1.00 3.32 C ATOM 771 CG LEU A 51 -2.528 -11.303 -7.742 1.00 3.88 C ATOM 772 CD1 LEU A 51 -3.877 -11.479 -8.418 1.00 4.31 C ATOM 773 CD2 LEU A 51 -1.891 -9.983 -8.153 1.00 4.45 C ATOM 0 H LEU A 51 -2.627 -8.937 -6.267 1.00 2.53 H new ATOM 0 HA LEU A 51 -4.715 -10.696 -6.086 1.00 2.91 H new ATOM 0 HB2 LEU A 51 -1.710 -11.130 -5.766 1.00 3.32 H new ATOM 0 HB3 LEU A 51 -2.846 -12.450 -5.957 1.00 3.32 H new ATOM 0 HG LEU A 51 -1.871 -12.108 -8.070 1.00 3.88 H new ATOM 0 HD11 LEU A 51 -3.755 -11.401 -9.498 1.00 4.31 H new ATOM 0 HD12 LEU A 51 -4.284 -12.459 -8.168 1.00 4.31 H new ATOM 0 HD13 LEU A 51 -4.561 -10.703 -8.073 1.00 4.31 H new ATOM 0 HD21 LEU A 51 -1.809 -9.941 -9.239 1.00 4.45 H new ATOM 0 HD22 LEU A 51 -2.509 -9.156 -7.803 1.00 4.45 H new ATOM 0 HD23 LEU A 51 -0.898 -9.905 -7.711 1.00 4.45 H new ATOM 785 N ARG A 52 -3.297 -10.372 -3.187 1.00 2.70 N ATOM 786 CA ARG A 52 -3.476 -10.673 -1.765 1.00 2.89 C ATOM 787 C ARG A 52 -4.954 -10.556 -1.364 1.00 2.74 C ATOM 788 O ARG A 52 -5.493 -11.427 -0.683 1.00 3.03 O ATOM 789 CB ARG A 52 -2.616 -9.755 -0.907 1.00 3.01 C ATOM 790 CG ARG A 52 -1.139 -9.789 -1.261 1.00 3.73 C ATOM 791 CD ARG A 52 -0.531 -11.156 -1.012 1.00 4.23 C ATOM 792 NE ARG A 52 0.871 -11.210 -1.421 1.00 4.78 N ATOM 793 CZ ARG A 52 1.814 -11.882 -0.761 1.00 5.52 C ATOM 794 NH1 ARG A 52 1.511 -12.517 0.366 1.00 5.84 N ATOM 795 NH2 ARG A 52 3.055 -11.917 -1.229 1.00 6.26 N ATOM 0 H ARG A 52 -2.614 -9.639 -3.378 1.00 2.70 H new ATOM 0 HA ARG A 52 -3.156 -11.701 -1.595 1.00 2.89 H new ATOM 0 HB2 ARG A 52 -2.980 -8.733 -1.008 1.00 3.01 H new ATOM 0 HB3 ARG A 52 -2.735 -10.034 0.140 1.00 3.01 H new ATOM 0 HG2 ARG A 52 -1.010 -9.520 -2.309 1.00 3.73 H new ATOM 0 HG3 ARG A 52 -0.607 -9.042 -0.672 1.00 3.73 H new ATOM 0 HD2 ARG A 52 -0.610 -11.401 0.047 1.00 4.23 H new ATOM 0 HD3 ARG A 52 -1.098 -11.911 -1.557 1.00 4.23 H new ATOM 0 HE ARG A 52 1.144 -10.703 -2.263 1.00 4.78 H new ATOM 0 HH11 ARG A 52 0.557 -12.490 0.726 1.00 5.84 H new ATOM 0 HH12 ARG A 52 2.232 -13.031 0.871 1.00 5.84 H new ATOM 0 HH21 ARG A 52 3.288 -11.429 -2.094 1.00 6.26 H new ATOM 0 HH22 ARG A 52 3.776 -12.431 -0.724 1.00 6.26 H new ATOM 809 N CYS A 53 -5.576 -9.459 -1.778 1.00 2.45 N ATOM 810 CA CYS A 53 -6.968 -9.147 -1.453 1.00 2.49 C ATOM 811 C CYS A 53 -7.932 -10.238 -1.934 1.00 2.65 C ATOM 812 O CYS A 53 -7.612 -10.986 -2.854 1.00 2.79 O ATOM 813 CB CYS A 53 -7.376 -7.805 -2.043 1.00 2.60 C ATOM 814 SG CYS A 53 -9.067 -7.340 -1.621 1.00 3.04 S ATOM 0 H CYS A 53 -5.125 -8.750 -2.356 1.00 2.45 H new ATOM 0 HA CYS A 53 -7.032 -9.097 -0.366 1.00 2.49 H new ATOM 0 HB2 CYS A 53 -6.693 -7.034 -1.687 1.00 2.60 H new ATOM 0 HB3 CYS A 53 -7.275 -7.844 -3.128 1.00 2.60 H new ATOM 0 HG CYS A 53 -9.346 -6.187 -2.154 1.00 3.04 H new ATOM 819 N VAL A 54 -9.125 -10.275 -1.299 1.00 2.91 N ATOM 820 CA VAL A 54 -10.046 -11.429 -1.280 1.00 3.32 C ATOM 821 C VAL A 54 -9.388 -12.567 -0.511 1.00 3.50 C ATOM 822 O VAL A 54 -9.754 -13.742 -0.598 1.00 4.01 O ATOM 823 CB VAL A 54 -10.528 -11.882 -2.699 1.00 3.67 C ATOM 824 CG1 VAL A 54 -9.599 -12.896 -3.360 1.00 4.32 C ATOM 825 CG2 VAL A 54 -11.943 -12.434 -2.621 1.00 3.77 C ATOM 0 H VAL A 54 -9.482 -9.479 -0.771 1.00 2.91 H new ATOM 0 HA VAL A 54 -10.960 -11.117 -0.774 1.00 3.32 H new ATOM 0 HB VAL A 54 -10.512 -10.994 -3.330 1.00 3.67 H new ATOM 0 HG11 VAL A 54 -9.993 -13.166 -4.340 1.00 4.32 H new ATOM 0 HG12 VAL A 54 -8.607 -12.459 -3.476 1.00 4.32 H new ATOM 0 HG13 VAL A 54 -9.532 -13.788 -2.737 1.00 4.32 H new ATOM 0 HG21 VAL A 54 -12.267 -12.746 -3.614 1.00 3.77 H new ATOM 0 HG22 VAL A 54 -11.963 -13.291 -1.947 1.00 3.77 H new ATOM 0 HG23 VAL A 54 -12.615 -11.662 -2.246 1.00 3.77 H new ATOM 835 N GLY A 55 -8.448 -12.145 0.314 1.00 3.31 N ATOM 836 CA GLY A 55 -7.690 -13.031 1.146 1.00 3.81 C ATOM 837 C GLY A 55 -7.955 -12.798 2.620 1.00 3.97 C ATOM 838 O GLY A 55 -7.065 -12.341 3.337 1.00 4.19 O ATOM 0 H GLY A 55 -8.194 -11.163 0.419 1.00 3.31 H new ATOM 0 HA2 GLY A 55 -7.935 -14.063 0.893 1.00 3.81 H new ATOM 0 HA3 GLY A 55 -6.627 -12.897 0.944 1.00 3.81 H new ATOM 842 N GLY A 56 -9.170 -13.107 3.089 1.00 4.09 N ATOM 843 CA GLY A 56 -9.441 -12.944 4.505 1.00 4.39 C ATOM 844 C GLY A 56 -9.418 -11.506 5.008 1.00 4.05 C ATOM 845 O GLY A 56 -8.672 -11.193 5.935 1.00 4.42 O ATOM 0 H GLY A 56 -9.947 -13.457 2.528 1.00 4.09 H new ATOM 0 HA2 GLY A 56 -10.419 -13.373 4.723 1.00 4.39 H new ATOM 0 HA3 GLY A 56 -8.707 -13.521 5.068 1.00 4.39 H new ATOM 849 N CYS A 57 -10.239 -10.618 4.430 1.00 3.52 N ATOM 850 CA CYS A 57 -10.123 -9.189 4.739 1.00 3.24 C ATOM 851 C CYS A 57 -11.468 -8.538 5.038 1.00 3.09 C ATOM 852 O CYS A 57 -11.538 -7.736 5.956 1.00 3.16 O ATOM 853 CB CYS A 57 -9.667 -8.365 3.524 1.00 2.99 C ATOM 854 SG CYS A 57 -8.312 -9.015 2.543 1.00 3.26 S ATOM 0 H CYS A 57 -10.973 -10.857 3.763 1.00 3.52 H new ATOM 0 HA CYS A 57 -9.429 -9.177 5.579 1.00 3.24 H new ATOM 0 HB2 CYS A 57 -10.526 -8.233 2.866 1.00 2.99 H new ATOM 0 HB3 CYS A 57 -9.381 -7.374 3.878 1.00 2.99 H new ATOM 0 HG CYS A 57 -8.058 -8.202 1.561 1.00 3.26 H new ATOM 859 N ALA A 58 -12.521 -8.922 4.336 1.00 3.13 N ATOM 860 CA ALA A 58 -13.638 -8.004 4.072 1.00 3.16 C ATOM 861 C ALA A 58 -14.216 -7.248 5.287 1.00 3.34 C ATOM 862 O ALA A 58 -14.633 -6.101 5.125 1.00 3.37 O ATOM 863 CB ALA A 58 -14.749 -8.759 3.365 1.00 3.64 C ATOM 0 H ALA A 58 -12.634 -9.854 3.937 1.00 3.13 H new ATOM 0 HA ALA A 58 -13.208 -7.219 3.450 1.00 3.16 H new ATOM 0 HB1 ALA A 58 -15.580 -8.082 3.167 1.00 3.64 H new ATOM 0 HB2 ALA A 58 -14.375 -9.159 2.423 1.00 3.64 H new ATOM 0 HB3 ALA A 58 -15.091 -9.579 3.997 1.00 3.64 H new ATOM 869 N LEU A 59 -14.267 -7.830 6.490 1.00 3.64 N ATOM 870 CA LEU A 59 -14.768 -7.041 7.626 1.00 3.95 C ATOM 871 C LEU A 59 -13.718 -6.076 8.204 1.00 3.73 C ATOM 872 O LEU A 59 -13.983 -5.382 9.186 1.00 4.11 O ATOM 873 CB LEU A 59 -15.264 -7.977 8.733 1.00 4.52 C ATOM 874 CG LEU A 59 -16.465 -8.850 8.359 1.00 4.95 C ATOM 875 CD1 LEU A 59 -16.832 -9.776 9.507 1.00 5.44 C ATOM 876 CD2 LEU A 59 -17.658 -7.985 7.974 1.00 5.35 C ATOM 0 H LEU A 59 -13.986 -8.788 6.700 1.00 3.64 H new ATOM 0 HA LEU A 59 -15.587 -6.432 7.244 1.00 3.95 H new ATOM 0 HB2 LEU A 59 -14.442 -8.627 9.033 1.00 4.52 H new ATOM 0 HB3 LEU A 59 -15.529 -7.376 9.603 1.00 4.52 H new ATOM 0 HG LEU A 59 -16.188 -9.459 7.499 1.00 4.95 H new ATOM 0 HD11 LEU A 59 -17.688 -10.388 9.222 1.00 5.44 H new ATOM 0 HD12 LEU A 59 -15.985 -10.422 9.739 1.00 5.44 H new ATOM 0 HD13 LEU A 59 -17.087 -9.183 10.385 1.00 5.44 H new ATOM 0 HD21 LEU A 59 -18.501 -8.624 7.712 1.00 5.35 H new ATOM 0 HD22 LEU A 59 -17.933 -7.349 8.815 1.00 5.35 H new ATOM 0 HD23 LEU A 59 -17.395 -7.362 7.119 1.00 5.35 H new ATOM 888 N ALA A 60 -12.543 -6.034 7.599 1.00 3.22 N ATOM 889 CA ALA A 60 -11.535 -5.015 7.873 1.00 3.14 C ATOM 890 C ALA A 60 -11.177 -4.277 6.588 1.00 2.75 C ATOM 891 O ALA A 60 -11.435 -4.793 5.502 1.00 2.52 O ATOM 892 CB ALA A 60 -10.302 -5.654 8.493 1.00 3.17 C ATOM 0 H ALA A 60 -12.255 -6.713 6.895 1.00 3.22 H new ATOM 0 HA ALA A 60 -11.939 -4.293 8.582 1.00 3.14 H new ATOM 0 HB1 ALA A 60 -9.556 -4.885 8.694 1.00 3.17 H new ATOM 0 HB2 ALA A 60 -10.577 -6.145 9.426 1.00 3.17 H new ATOM 0 HB3 ALA A 60 -9.888 -6.390 7.804 1.00 3.17 H new ATOM 898 N PRO A 61 -10.591 -3.073 6.662 1.00 2.94 N ATOM 899 CA PRO A 61 -9.787 -2.566 5.555 1.00 2.76 C ATOM 900 C PRO A 61 -8.395 -3.211 5.580 1.00 2.12 C ATOM 901 O PRO A 61 -7.704 -3.152 6.604 1.00 2.13 O ATOM 902 CB PRO A 61 -9.707 -1.068 5.841 1.00 3.40 C ATOM 903 CG PRO A 61 -9.857 -0.942 7.324 1.00 3.83 C ATOM 904 CD PRO A 61 -10.670 -2.129 7.788 1.00 3.56 C ATOM 0 HA PRO A 61 -10.204 -2.784 4.572 1.00 2.76 H new ATOM 0 HB2 PRO A 61 -8.757 -0.653 5.505 1.00 3.40 H new ATOM 0 HB3 PRO A 61 -10.494 -0.525 5.318 1.00 3.40 H new ATOM 0 HG2 PRO A 61 -8.882 -0.929 7.811 1.00 3.83 H new ATOM 0 HG3 PRO A 61 -10.355 -0.008 7.583 1.00 3.83 H new ATOM 0 HD2 PRO A 61 -10.261 -2.561 8.701 1.00 3.56 H new ATOM 0 HD3 PRO A 61 -11.701 -1.848 8.002 1.00 3.56 H new ATOM 912 N ILE A 62 -7.977 -3.831 4.488 1.00 1.88 N ATOM 913 CA ILE A 62 -6.640 -4.416 4.426 1.00 1.44 C ATOM 914 C ILE A 62 -5.696 -3.621 3.524 1.00 1.43 C ATOM 915 O ILE A 62 -6.063 -3.219 2.419 1.00 1.92 O ATOM 916 CB ILE A 62 -6.677 -5.912 3.995 1.00 1.76 C ATOM 917 CG1 ILE A 62 -6.738 -6.824 5.224 1.00 2.26 C ATOM 918 CG2 ILE A 62 -5.473 -6.287 3.138 1.00 2.41 C ATOM 919 CD1 ILE A 62 -7.963 -6.634 6.085 1.00 2.69 C ATOM 0 H ILE A 62 -8.533 -3.943 3.641 1.00 1.88 H new ATOM 0 HA ILE A 62 -6.244 -4.367 5.440 1.00 1.44 H new ATOM 0 HB ILE A 62 -7.576 -6.051 3.394 1.00 1.76 H new ATOM 0 HG12 ILE A 62 -6.700 -7.862 4.893 1.00 2.26 H new ATOM 0 HG13 ILE A 62 -5.851 -6.651 5.833 1.00 2.26 H new ATOM 0 HG21 ILE A 62 -5.538 -7.339 2.859 1.00 2.41 H new ATOM 0 HG22 ILE A 62 -5.462 -5.673 2.238 1.00 2.41 H new ATOM 0 HG23 ILE A 62 -4.557 -6.118 3.704 1.00 2.41 H new ATOM 0 HD11 ILE A 62 -7.923 -7.320 6.931 1.00 2.69 H new ATOM 0 HD12 ILE A 62 -7.995 -5.608 6.451 1.00 2.69 H new ATOM 0 HD13 ILE A 62 -8.857 -6.837 5.496 1.00 2.69 H new ATOM 931 N VAL A 63 -4.481 -3.375 4.004 1.00 1.10 N ATOM 932 CA VAL A 63 -3.388 -3.024 3.119 1.00 1.04 C ATOM 933 C VAL A 63 -2.161 -3.771 3.602 1.00 0.79 C ATOM 934 O VAL A 63 -1.846 -3.753 4.771 1.00 0.90 O ATOM 935 CB VAL A 63 -3.147 -1.494 2.997 1.00 1.33 C ATOM 936 CG1 VAL A 63 -4.154 -0.708 3.816 1.00 1.73 C ATOM 937 CG2 VAL A 63 -1.724 -1.104 3.367 1.00 1.87 C ATOM 0 H VAL A 63 -4.235 -3.413 4.993 1.00 1.10 H new ATOM 0 HA VAL A 63 -3.640 -3.323 2.101 1.00 1.04 H new ATOM 0 HB VAL A 63 -3.289 -1.238 1.947 1.00 1.33 H new ATOM 0 HG11 VAL A 63 -3.957 0.359 3.708 1.00 1.73 H new ATOM 0 HG12 VAL A 63 -5.161 -0.928 3.463 1.00 1.73 H new ATOM 0 HG13 VAL A 63 -4.068 -0.989 4.866 1.00 1.73 H new ATOM 0 HG21 VAL A 63 -1.604 -0.025 3.266 1.00 1.87 H new ATOM 0 HG22 VAL A 63 -1.523 -1.397 4.398 1.00 1.87 H new ATOM 0 HG23 VAL A 63 -1.024 -1.610 2.703 1.00 1.87 H new ATOM 947 N MET A 64 -1.516 -4.509 2.753 1.00 0.71 N ATOM 948 CA MET A 64 -0.476 -5.392 3.232 1.00 0.62 C ATOM 949 C MET A 64 0.854 -4.915 2.740 1.00 0.58 C ATOM 950 O MET A 64 0.906 -4.290 1.716 1.00 0.71 O ATOM 951 CB MET A 64 -0.742 -6.822 2.762 1.00 0.74 C ATOM 952 CG MET A 64 0.324 -7.809 3.168 1.00 0.74 C ATOM 953 SD MET A 64 0.044 -9.452 2.476 1.00 0.93 S ATOM 954 CE MET A 64 -1.522 -9.871 3.236 1.00 1.65 C ATOM 0 H MET A 64 -1.679 -4.526 1.746 1.00 0.71 H new ATOM 0 HA MET A 64 -0.471 -5.385 4.322 1.00 0.62 H new ATOM 0 HB2 MET A 64 -1.700 -7.153 3.162 1.00 0.74 H new ATOM 0 HB3 MET A 64 -0.832 -6.826 1.676 1.00 0.74 H new ATOM 0 HG2 MET A 64 1.297 -7.442 2.842 1.00 0.74 H new ATOM 0 HG3 MET A 64 0.357 -7.877 4.255 1.00 0.74 H new ATOM 0 HE1 MET A 64 -1.755 -10.917 3.037 1.00 1.65 H new ATOM 0 HE2 MET A 64 -1.458 -9.712 4.312 1.00 1.65 H new ATOM 0 HE3 MET A 64 -2.308 -9.240 2.822 1.00 1.65 H new ATOM 964 N VAL A 65 1.893 -5.061 3.540 1.00 0.53 N ATOM 965 CA VAL A 65 3.230 -5.157 2.986 1.00 0.52 C ATOM 966 C VAL A 65 3.813 -6.446 3.444 1.00 0.54 C ATOM 967 O VAL A 65 3.962 -6.623 4.624 1.00 0.60 O ATOM 968 CB VAL A 65 4.175 -4.037 3.427 1.00 0.61 C ATOM 969 CG1 VAL A 65 4.212 -2.945 2.400 1.00 0.76 C ATOM 970 CG2 VAL A 65 3.775 -3.494 4.771 1.00 0.74 C ATOM 0 H VAL A 65 1.840 -5.115 4.557 1.00 0.53 H new ATOM 0 HA VAL A 65 3.133 -5.081 1.903 1.00 0.52 H new ATOM 0 HB VAL A 65 5.178 -4.454 3.520 1.00 0.61 H new ATOM 0 HG11 VAL A 65 4.889 -2.157 2.731 1.00 0.76 H new ATOM 0 HG12 VAL A 65 4.563 -3.350 1.451 1.00 0.76 H new ATOM 0 HG13 VAL A 65 3.211 -2.533 2.271 1.00 0.76 H new ATOM 0 HG21 VAL A 65 4.462 -2.699 5.062 1.00 0.74 H new ATOM 0 HG22 VAL A 65 2.762 -3.095 4.716 1.00 0.74 H new ATOM 0 HG23 VAL A 65 3.810 -4.293 5.511 1.00 0.74 H new ATOM 980 N GLY A 66 4.120 -7.343 2.531 1.00 0.58 N ATOM 981 CA GLY A 66 4.680 -8.612 2.900 1.00 0.69 C ATOM 982 C GLY A 66 3.940 -9.235 4.045 1.00 0.75 C ATOM 983 O GLY A 66 2.749 -8.990 4.276 1.00 1.10 O ATOM 0 H GLY A 66 3.988 -7.210 1.528 1.00 0.58 H new ATOM 0 HA2 GLY A 66 4.654 -9.284 2.042 1.00 0.69 H new ATOM 0 HA3 GLY A 66 5.727 -8.482 3.172 1.00 0.69 H new ATOM 987 N GLU A 67 4.678 -9.949 4.819 1.00 0.91 N ATOM 988 CA GLU A 67 4.163 -10.509 6.043 1.00 1.04 C ATOM 989 C GLU A 67 4.144 -9.423 7.117 1.00 1.02 C ATOM 990 O GLU A 67 4.243 -9.711 8.308 1.00 1.22 O ATOM 991 CB GLU A 67 5.033 -11.685 6.507 1.00 1.30 C ATOM 992 CG GLU A 67 5.544 -12.574 5.381 1.00 1.80 C ATOM 993 CD GLU A 67 6.876 -12.105 4.821 1.00 2.46 C ATOM 994 OE1 GLU A 67 6.883 -11.152 4.020 1.00 3.01 O ATOM 995 OE2 GLU A 67 7.922 -12.693 5.169 1.00 2.99 O ATOM 0 H GLU A 67 5.657 -10.168 4.632 1.00 0.91 H new ATOM 0 HA GLU A 67 3.152 -10.878 5.870 1.00 1.04 H new ATOM 0 HB2 GLU A 67 5.887 -11.293 7.060 1.00 1.30 H new ATOM 0 HB3 GLU A 67 4.456 -12.295 7.202 1.00 1.30 H new ATOM 0 HG2 GLU A 67 5.649 -13.595 5.749 1.00 1.80 H new ATOM 0 HG3 GLU A 67 4.806 -12.598 4.579 1.00 1.80 H new ATOM 1002 N LYS A 68 4.002 -8.161 6.687 1.00 0.86 N ATOM 1003 CA LYS A 68 4.096 -7.040 7.592 1.00 0.93 C ATOM 1004 C LYS A 68 2.701 -6.438 7.809 1.00 0.87 C ATOM 1005 O LYS A 68 2.386 -5.989 8.907 1.00 1.06 O ATOM 1006 CB LYS A 68 5.103 -5.988 7.049 1.00 0.94 C ATOM 1007 CG LYS A 68 6.359 -6.579 6.369 1.00 1.04 C ATOM 1008 CD LYS A 68 7.083 -7.546 7.302 1.00 1.33 C ATOM 1009 CE LYS A 68 8.036 -8.460 6.549 1.00 1.94 C ATOM 1010 NZ LYS A 68 8.826 -9.322 7.467 1.00 2.62 N ATOM 0 H LYS A 68 3.822 -7.906 5.716 1.00 0.86 H new ATOM 0 HA LYS A 68 4.473 -7.378 8.557 1.00 0.93 H new ATOM 0 HB2 LYS A 68 4.587 -5.349 6.333 1.00 0.94 H new ATOM 0 HB3 LYS A 68 5.421 -5.351 7.874 1.00 0.94 H new ATOM 0 HG2 LYS A 68 6.072 -7.097 5.454 1.00 1.04 H new ATOM 0 HG3 LYS A 68 7.034 -5.773 6.080 1.00 1.04 H new ATOM 0 HD2 LYS A 68 7.639 -6.980 8.050 1.00 1.33 H new ATOM 0 HD3 LYS A 68 6.350 -8.149 7.838 1.00 1.33 H new ATOM 0 HE2 LYS A 68 7.469 -9.087 5.862 1.00 1.94 H new ATOM 0 HE3 LYS A 68 8.714 -7.857 5.945 1.00 1.94 H new ATOM 0 HZ1 LYS A 68 9.462 -9.929 6.912 1.00 2.62 H new ATOM 0 HZ2 LYS A 68 9.388 -8.725 8.107 1.00 2.62 H new ATOM 0 HZ3 LYS A 68 8.181 -9.916 8.026 1.00 2.62 H new ATOM 1024 N VAL A 69 1.867 -6.501 6.758 1.00 0.69 N ATOM 1025 CA VAL A 69 0.448 -6.019 6.780 1.00 0.67 C ATOM 1026 C VAL A 69 0.226 -4.644 7.464 1.00 0.75 C ATOM 1027 O VAL A 69 0.297 -4.521 8.690 1.00 0.98 O ATOM 1028 CB VAL A 69 -0.486 -7.067 7.432 1.00 0.77 C ATOM 1029 CG1 VAL A 69 -1.913 -6.541 7.542 1.00 1.44 C ATOM 1030 CG2 VAL A 69 -0.463 -8.358 6.631 1.00 1.51 C ATOM 0 H VAL A 69 2.146 -6.888 5.856 1.00 0.69 H new ATOM 0 HA VAL A 69 0.199 -5.879 5.728 1.00 0.67 H new ATOM 0 HB VAL A 69 -0.121 -7.265 8.440 1.00 0.77 H new ATOM 0 HG11 VAL A 69 -2.546 -7.299 8.004 1.00 1.44 H new ATOM 0 HG12 VAL A 69 -1.922 -5.639 8.154 1.00 1.44 H new ATOM 0 HG13 VAL A 69 -2.293 -6.308 6.547 1.00 1.44 H new ATOM 0 HG21 VAL A 69 -1.124 -9.088 7.099 1.00 1.51 H new ATOM 0 HG22 VAL A 69 -0.802 -8.161 5.614 1.00 1.51 H new ATOM 0 HG23 VAL A 69 0.553 -8.752 6.605 1.00 1.51 H new ATOM 1040 N TYR A 70 -0.106 -3.615 6.661 1.00 0.69 N ATOM 1041 CA TYR A 70 -0.201 -2.222 7.149 1.00 0.82 C ATOM 1042 C TYR A 70 -1.515 -1.529 6.738 1.00 0.90 C ATOM 1043 O TYR A 70 -2.564 -2.162 6.495 1.00 0.92 O ATOM 1044 CB TYR A 70 0.970 -1.378 6.608 1.00 0.80 C ATOM 1045 CG TYR A 70 2.288 -1.666 7.289 1.00 0.85 C ATOM 1046 CD1 TYR A 70 2.607 -2.946 7.644 1.00 1.34 C ATOM 1047 CD2 TYR A 70 3.217 -0.670 7.552 1.00 1.00 C ATOM 1048 CE1 TYR A 70 3.783 -3.254 8.243 1.00 1.43 C ATOM 1049 CE2 TYR A 70 4.413 -0.967 8.152 1.00 1.12 C ATOM 1050 CZ TYR A 70 4.697 -2.266 8.504 1.00 1.11 C ATOM 1051 OH TYR A 70 5.891 -2.576 9.113 1.00 1.28 O ATOM 0 H TYR A 70 -0.314 -3.721 5.668 1.00 0.69 H new ATOM 0 HA TYR A 70 -0.168 -2.285 8.237 1.00 0.82 H new ATOM 0 HB2 TYR A 70 1.075 -1.561 5.539 1.00 0.80 H new ATOM 0 HB3 TYR A 70 0.731 -0.321 6.728 1.00 0.80 H new ATOM 0 HD1 TYR A 70 1.900 -3.737 7.441 1.00 1.34 H new ATOM 0 HD2 TYR A 70 2.995 0.352 7.281 1.00 1.00 H new ATOM 0 HE1 TYR A 70 4.000 -4.277 8.514 1.00 1.43 H new ATOM 0 HE2 TYR A 70 5.130 -0.184 8.348 1.00 1.12 H new ATOM 0 HH TYR A 70 6.423 -1.761 9.223 1.00 1.28 H new ATOM 1061 N GLY A 71 -1.439 -0.202 6.681 1.00 1.04 N ATOM 1062 CA GLY A 71 -2.557 0.608 6.252 1.00 1.17 C ATOM 1063 C GLY A 71 -2.102 1.913 5.624 1.00 1.20 C ATOM 1064 O GLY A 71 -2.626 2.966 5.941 1.00 1.49 O ATOM 0 H GLY A 71 -0.605 0.331 6.930 1.00 1.04 H new ATOM 0 HA2 GLY A 71 -3.156 0.049 5.533 1.00 1.17 H new ATOM 0 HA3 GLY A 71 -3.200 0.821 7.106 1.00 1.17 H new ATOM 1068 N ASN A 72 -1.123 1.846 4.730 1.00 1.02 N ATOM 1069 CA ASN A 72 -0.506 3.052 4.165 1.00 1.05 C ATOM 1070 C ASN A 72 -1.126 3.444 2.809 1.00 1.32 C ATOM 1071 O ASN A 72 -0.756 4.447 2.217 1.00 1.83 O ATOM 1072 CB ASN A 72 1.039 2.843 4.051 1.00 0.86 C ATOM 1073 CG ASN A 72 1.641 3.534 2.846 1.00 0.90 C ATOM 1074 OD1 ASN A 72 1.727 2.952 1.776 1.00 1.55 O ATOM 1075 ND2 ASN A 72 2.031 4.780 3.003 1.00 1.31 N ATOM 0 H ASN A 72 -0.735 0.971 4.377 1.00 1.02 H new ATOM 0 HA ASN A 72 -0.703 3.885 4.840 1.00 1.05 H new ATOM 0 HB2 ASN A 72 1.519 3.218 4.955 1.00 0.86 H new ATOM 0 HB3 ASN A 72 1.253 1.776 3.996 1.00 0.86 H new ATOM 0 HD21 ASN A 72 2.422 5.295 2.214 1.00 1.31 H new ATOM 0 HD22 ASN A 72 1.943 5.231 3.913 1.00 1.31 H new ATOM 1082 N VAL A 73 -2.115 2.705 2.333 1.00 1.43 N ATOM 1083 CA VAL A 73 -2.513 2.863 0.932 1.00 1.78 C ATOM 1084 C VAL A 73 -3.962 3.311 0.723 1.00 1.54 C ATOM 1085 O VAL A 73 -4.495 3.179 -0.374 1.00 2.08 O ATOM 1086 CB VAL A 73 -2.271 1.550 0.165 1.00 2.40 C ATOM 1087 CG1 VAL A 73 -0.932 0.973 0.570 1.00 2.93 C ATOM 1088 CG2 VAL A 73 -3.384 0.538 0.398 1.00 3.06 C ATOM 0 H VAL A 73 -2.643 2.014 2.866 1.00 1.43 H new ATOM 0 HA VAL A 73 -1.889 3.668 0.544 1.00 1.78 H new ATOM 0 HB VAL A 73 -2.267 1.774 -0.902 1.00 2.40 H new ATOM 0 HG11 VAL A 73 -0.758 0.043 0.029 1.00 2.93 H new ATOM 0 HG12 VAL A 73 -0.142 1.685 0.332 1.00 2.93 H new ATOM 0 HG13 VAL A 73 -0.931 0.775 1.642 1.00 2.93 H new ATOM 0 HG21 VAL A 73 -3.171 -0.372 -0.162 1.00 3.06 H new ATOM 0 HG22 VAL A 73 -3.446 0.304 1.461 1.00 3.06 H new ATOM 0 HG23 VAL A 73 -4.333 0.957 0.063 1.00 3.06 H new ATOM 1098 N THR A 74 -4.607 3.854 1.739 1.00 1.27 N ATOM 1099 CA THR A 74 -6.024 4.156 1.614 1.00 1.39 C ATOM 1100 C THR A 74 -6.416 5.361 2.529 1.00 1.32 C ATOM 1101 O THR A 74 -5.552 5.847 3.259 1.00 1.60 O ATOM 1102 CB THR A 74 -6.778 2.831 1.882 1.00 1.90 C ATOM 1103 OG1 THR A 74 -8.013 2.756 1.165 1.00 2.46 O ATOM 1104 CG2 THR A 74 -7.011 2.603 3.368 1.00 2.49 C ATOM 0 H THR A 74 -4.188 4.091 2.638 1.00 1.27 H new ATOM 0 HA THR A 74 -6.303 4.501 0.618 1.00 1.39 H new ATOM 0 HB THR A 74 -6.132 2.034 1.513 1.00 1.90 H new ATOM 0 HG1 THR A 74 -7.837 2.498 0.236 1.00 2.46 H new ATOM 0 HG21 THR A 74 -7.543 1.663 3.513 1.00 2.49 H new ATOM 0 HG22 THR A 74 -6.052 2.561 3.884 1.00 2.49 H new ATOM 0 HG23 THR A 74 -7.605 3.422 3.773 1.00 2.49 H new ATOM 1112 N PRO A 75 -7.694 5.867 2.487 1.00 1.58 N ATOM 1113 CA PRO A 75 -8.149 7.146 3.060 1.00 1.81 C ATOM 1114 C PRO A 75 -7.226 7.848 4.061 1.00 1.51 C ATOM 1115 O PRO A 75 -7.250 7.551 5.255 1.00 1.78 O ATOM 1116 CB PRO A 75 -9.451 6.720 3.728 1.00 2.39 C ATOM 1117 CG PRO A 75 -9.986 5.620 2.857 1.00 2.65 C ATOM 1118 CD PRO A 75 -8.874 5.219 1.911 1.00 2.23 C ATOM 0 HA PRO A 75 -8.212 7.908 2.283 1.00 1.81 H new ATOM 0 HB2 PRO A 75 -9.278 6.370 4.746 1.00 2.39 H new ATOM 0 HB3 PRO A 75 -10.153 7.551 3.792 1.00 2.39 H new ATOM 0 HG2 PRO A 75 -10.303 4.770 3.461 1.00 2.65 H new ATOM 0 HG3 PRO A 75 -10.860 5.959 2.302 1.00 2.65 H new ATOM 0 HD2 PRO A 75 -8.756 4.136 1.864 1.00 2.23 H new ATOM 0 HD3 PRO A 75 -9.066 5.563 0.895 1.00 2.23 H new ATOM 1126 N GLY A 76 -6.406 8.781 3.548 1.00 1.33 N ATOM 1127 CA GLY A 76 -5.699 9.740 4.388 1.00 1.40 C ATOM 1128 C GLY A 76 -4.525 9.158 5.141 1.00 1.19 C ATOM 1129 O GLY A 76 -3.508 9.830 5.347 1.00 1.24 O ATOM 0 H GLY A 76 -6.221 8.885 2.550 1.00 1.33 H new ATOM 0 HA2 GLY A 76 -5.345 10.561 3.764 1.00 1.40 H new ATOM 0 HA3 GLY A 76 -6.401 10.165 5.105 1.00 1.40 H new ATOM 1133 N GLN A 77 -4.620 7.884 5.463 1.00 1.05 N ATOM 1134 CA GLN A 77 -3.732 7.277 6.426 1.00 1.07 C ATOM 1135 C GLN A 77 -2.435 7.016 5.733 1.00 0.83 C ATOM 1136 O GLN A 77 -1.395 6.848 6.352 1.00 0.84 O ATOM 1137 CB GLN A 77 -4.341 5.989 6.991 1.00 1.23 C ATOM 1138 CG GLN A 77 -4.693 4.945 5.962 1.00 1.61 C ATOM 1139 CD GLN A 77 -5.652 3.943 6.546 1.00 1.73 C ATOM 1140 OE1 GLN A 77 -6.545 4.295 7.310 1.00 1.86 O ATOM 1141 NE2 GLN A 77 -5.435 2.687 6.261 1.00 1.87 N ATOM 0 H GLN A 77 -5.310 7.247 5.066 1.00 1.05 H new ATOM 0 HA GLN A 77 -3.571 7.940 7.276 1.00 1.07 H new ATOM 0 HB2 GLN A 77 -3.638 5.554 7.702 1.00 1.23 H new ATOM 0 HB3 GLN A 77 -5.241 6.245 7.549 1.00 1.23 H new ATOM 0 HG2 GLN A 77 -5.139 5.421 5.089 1.00 1.61 H new ATOM 0 HG3 GLN A 77 -3.789 4.439 5.622 1.00 1.61 H new ATOM 0 HE21 GLN A 77 -4.683 2.432 5.621 1.00 1.87 H new ATOM 0 HE22 GLN A 77 -6.018 1.961 6.678 1.00 1.87 H new ATOM 1150 N VAL A 78 -2.526 7.086 4.422 1.00 0.69 N ATOM 1151 CA VAL A 78 -1.435 6.870 3.537 1.00 0.59 C ATOM 1152 C VAL A 78 -0.196 7.622 3.996 1.00 0.55 C ATOM 1153 O VAL A 78 0.806 7.012 4.358 1.00 0.52 O ATOM 1154 CB VAL A 78 -1.845 7.329 2.133 1.00 0.63 C ATOM 1155 CG1 VAL A 78 -2.858 6.403 1.516 1.00 0.92 C ATOM 1156 CG2 VAL A 78 -2.399 8.724 2.164 1.00 0.97 C ATOM 0 H VAL A 78 -3.399 7.303 3.941 1.00 0.69 H new ATOM 0 HA VAL A 78 -1.188 5.808 3.527 1.00 0.59 H new ATOM 0 HB VAL A 78 -0.944 7.312 1.520 1.00 0.63 H new ATOM 0 HG11 VAL A 78 -3.122 6.763 0.522 1.00 0.92 H new ATOM 0 HG12 VAL A 78 -2.435 5.401 1.438 1.00 0.92 H new ATOM 0 HG13 VAL A 78 -3.751 6.373 2.140 1.00 0.92 H new ATOM 0 HG21 VAL A 78 -2.682 9.026 1.156 1.00 0.97 H new ATOM 0 HG22 VAL A 78 -3.276 8.753 2.811 1.00 0.97 H new ATOM 0 HG23 VAL A 78 -1.642 9.408 2.548 1.00 0.97 H new ATOM 1166 N LYS A 79 -0.328 8.940 4.102 1.00 0.66 N ATOM 1167 CA LYS A 79 0.807 9.826 4.277 1.00 0.76 C ATOM 1168 C LYS A 79 1.567 9.430 5.522 1.00 0.71 C ATOM 1169 O LYS A 79 2.789 9.311 5.541 1.00 0.69 O ATOM 1170 CB LYS A 79 0.318 11.270 4.413 1.00 1.01 C ATOM 1171 CG LYS A 79 -0.712 11.682 3.371 1.00 1.56 C ATOM 1172 CD LYS A 79 -1.380 12.989 3.757 1.00 1.70 C ATOM 1173 CE LYS A 79 -2.225 12.817 5.009 1.00 1.81 C ATOM 1174 NZ LYS A 79 -2.672 14.114 5.567 1.00 2.13 N ATOM 0 H LYS A 79 -1.227 9.420 4.068 1.00 0.66 H new ATOM 0 HA LYS A 79 1.463 9.749 3.410 1.00 0.76 H new ATOM 0 HB2 LYS A 79 -0.113 11.404 5.405 1.00 1.01 H new ATOM 0 HB3 LYS A 79 1.175 11.940 4.344 1.00 1.01 H new ATOM 0 HG2 LYS A 79 -0.230 11.789 2.399 1.00 1.56 H new ATOM 0 HG3 LYS A 79 -1.465 10.900 3.269 1.00 1.56 H new ATOM 0 HD2 LYS A 79 -0.622 13.753 3.927 1.00 1.70 H new ATOM 0 HD3 LYS A 79 -2.006 13.339 2.936 1.00 1.70 H new ATOM 0 HE2 LYS A 79 -3.096 12.205 4.776 1.00 1.81 H new ATOM 0 HE3 LYS A 79 -1.650 12.279 5.762 1.00 1.81 H new ATOM 0 HZ1 LYS A 79 -3.244 13.947 6.419 1.00 2.13 H new ATOM 0 HZ2 LYS A 79 -1.842 14.690 5.815 1.00 2.13 H new ATOM 0 HZ3 LYS A 79 -3.244 14.618 4.859 1.00 2.13 H new ATOM 1188 N LYS A 80 0.784 9.151 6.529 1.00 0.77 N ATOM 1189 CA LYS A 80 1.254 8.907 7.860 1.00 0.85 C ATOM 1190 C LYS A 80 1.794 7.522 7.960 1.00 0.77 C ATOM 1191 O LYS A 80 2.890 7.284 8.456 1.00 0.79 O ATOM 1192 CB LYS A 80 0.055 9.061 8.769 1.00 1.14 C ATOM 1193 CG LYS A 80 -0.886 10.153 8.295 1.00 1.18 C ATOM 1194 CD LYS A 80 -2.348 9.749 8.396 1.00 1.40 C ATOM 1195 CE LYS A 80 -2.743 9.329 9.806 1.00 2.03 C ATOM 1196 NZ LYS A 80 -2.611 10.448 10.777 1.00 2.41 N ATOM 0 H LYS A 80 -0.230 9.086 6.440 1.00 0.77 H new ATOM 0 HA LYS A 80 2.051 9.598 8.134 1.00 0.85 H new ATOM 0 HB2 LYS A 80 -0.485 8.115 8.820 1.00 1.14 H new ATOM 0 HB3 LYS A 80 0.394 9.289 9.780 1.00 1.14 H new ATOM 0 HG2 LYS A 80 -0.720 11.053 8.887 1.00 1.18 H new ATOM 0 HG3 LYS A 80 -0.653 10.405 7.260 1.00 1.18 H new ATOM 0 HD2 LYS A 80 -2.974 10.583 8.080 1.00 1.40 H new ATOM 0 HD3 LYS A 80 -2.542 8.926 7.708 1.00 1.40 H new ATOM 0 HE2 LYS A 80 -3.773 8.971 9.803 1.00 2.03 H new ATOM 0 HE3 LYS A 80 -2.117 8.496 10.125 1.00 2.03 H new ATOM 0 HZ1 LYS A 80 -2.921 10.130 11.717 1.00 2.41 H new ATOM 0 HZ2 LYS A 80 -1.617 10.751 10.825 1.00 2.41 H new ATOM 0 HZ3 LYS A 80 -3.202 11.246 10.469 1.00 2.41 H new ATOM 1210 N ILE A 81 0.994 6.613 7.483 1.00 0.76 N ATOM 1211 CA ILE A 81 1.347 5.217 7.491 1.00 0.81 C ATOM 1212 C ILE A 81 2.498 4.963 6.514 1.00 0.70 C ATOM 1213 O ILE A 81 3.061 3.882 6.450 1.00 0.84 O ATOM 1214 CB ILE A 81 0.127 4.327 7.194 1.00 0.93 C ATOM 1215 CG1 ILE A 81 -1.008 4.648 8.173 1.00 1.08 C ATOM 1216 CG2 ILE A 81 0.499 2.852 7.316 1.00 1.07 C ATOM 1217 CD1 ILE A 81 -0.626 4.481 9.628 1.00 1.23 C ATOM 0 H ILE A 81 0.080 6.814 7.078 1.00 0.76 H new ATOM 0 HA ILE A 81 1.689 4.948 8.490 1.00 0.81 H new ATOM 0 HB ILE A 81 -0.204 4.527 6.175 1.00 0.93 H new ATOM 0 HG12 ILE A 81 -1.337 5.674 8.009 1.00 1.08 H new ATOM 0 HG13 ILE A 81 -1.858 4.002 7.954 1.00 1.08 H new ATOM 0 HG21 ILE A 81 -0.376 2.237 7.103 1.00 1.07 H new ATOM 0 HG22 ILE A 81 1.290 2.616 6.605 1.00 1.07 H new ATOM 0 HG23 ILE A 81 0.848 2.647 8.328 1.00 1.07 H new ATOM 0 HD11 ILE A 81 -1.480 4.726 10.259 1.00 1.23 H new ATOM 0 HD12 ILE A 81 -0.325 3.449 9.809 1.00 1.23 H new ATOM 0 HD13 ILE A 81 0.203 5.147 9.865 1.00 1.23 H new ATOM 1229 N LEU A 82 2.815 5.948 5.695 1.00 0.54 N ATOM 1230 CA LEU A 82 4.053 5.901 4.939 1.00 0.54 C ATOM 1231 C LEU A 82 5.247 5.936 5.879 1.00 0.59 C ATOM 1232 O LEU A 82 6.269 5.314 5.614 1.00 0.65 O ATOM 1233 CB LEU A 82 4.139 7.040 3.931 1.00 0.51 C ATOM 1234 CG LEU A 82 5.430 7.058 3.121 1.00 0.63 C ATOM 1235 CD1 LEU A 82 5.494 5.861 2.184 1.00 0.79 C ATOM 1236 CD2 LEU A 82 5.557 8.358 2.347 1.00 0.76 C ATOM 0 H LEU A 82 2.243 6.778 5.537 1.00 0.54 H new ATOM 0 HA LEU A 82 4.066 4.964 4.382 1.00 0.54 H new ATOM 0 HB2 LEU A 82 3.294 6.969 3.246 1.00 0.51 H new ATOM 0 HB3 LEU A 82 4.042 7.988 4.461 1.00 0.51 H new ATOM 0 HG LEU A 82 6.270 6.991 3.813 1.00 0.63 H new ATOM 0 HD11 LEU A 82 6.423 5.893 1.615 1.00 0.79 H new ATOM 0 HD12 LEU A 82 5.457 4.941 2.767 1.00 0.79 H new ATOM 0 HD13 LEU A 82 4.648 5.890 1.498 1.00 0.79 H new ATOM 0 HD21 LEU A 82 6.485 8.352 1.775 1.00 0.76 H new ATOM 0 HD22 LEU A 82 4.712 8.460 1.666 1.00 0.76 H new ATOM 0 HD23 LEU A 82 5.566 9.197 3.043 1.00 0.76 H new ATOM 1248 N ALA A 83 5.125 6.694 6.972 1.00 0.62 N ATOM 1249 CA ALA A 83 6.132 6.651 8.025 1.00 0.73 C ATOM 1250 C ALA A 83 6.218 5.233 8.563 1.00 0.74 C ATOM 1251 O ALA A 83 7.254 4.797 9.069 1.00 0.88 O ATOM 1252 CB ALA A 83 5.808 7.635 9.142 1.00 0.84 C ATOM 0 H ALA A 83 4.350 7.334 7.146 1.00 0.62 H new ATOM 0 HA ALA A 83 7.096 6.945 7.610 1.00 0.73 H new ATOM 0 HB1 ALA A 83 6.578 7.578 9.911 1.00 0.84 H new ATOM 0 HB2 ALA A 83 5.773 8.646 8.737 1.00 0.84 H new ATOM 0 HB3 ALA A 83 4.841 7.385 9.578 1.00 0.84 H new ATOM 1258 N GLU A 84 5.098 4.529 8.465 1.00 0.64 N ATOM 1259 CA GLU A 84 5.033 3.123 8.787 1.00 0.72 C ATOM 1260 C GLU A 84 5.786 2.288 7.754 1.00 0.72 C ATOM 1261 O GLU A 84 6.442 1.307 8.102 1.00 0.89 O ATOM 1262 CB GLU A 84 3.584 2.673 8.875 1.00 0.82 C ATOM 1263 CG GLU A 84 2.841 3.187 10.098 1.00 1.27 C ATOM 1264 CD GLU A 84 3.408 2.660 11.397 1.00 1.49 C ATOM 1265 OE1 GLU A 84 3.073 1.520 11.779 1.00 2.09 O ATOM 1266 OE2 GLU A 84 4.205 3.377 12.031 1.00 1.93 O ATOM 0 H GLU A 84 4.210 4.925 8.158 1.00 0.64 H new ATOM 0 HA GLU A 84 5.511 2.973 9.755 1.00 0.72 H new ATOM 0 HB2 GLU A 84 3.058 3.004 7.979 1.00 0.82 H new ATOM 0 HB3 GLU A 84 3.554 1.583 8.878 1.00 0.82 H new ATOM 0 HG2 GLU A 84 2.877 4.276 10.107 1.00 1.27 H new ATOM 0 HG3 GLU A 84 1.791 2.904 10.024 1.00 1.27 H new ATOM 1273 N TYR A 85 5.701 2.681 6.483 1.00 0.66 N ATOM 1274 CA TYR A 85 6.329 1.953 5.427 1.00 0.80 C ATOM 1275 C TYR A 85 7.816 2.256 5.339 1.00 1.09 C ATOM 1276 O TYR A 85 8.189 3.317 4.801 1.00 1.77 O ATOM 1277 CB TYR A 85 5.618 2.284 4.138 1.00 0.75 C ATOM 1278 CG TYR A 85 4.493 1.381 3.907 1.00 0.68 C ATOM 1279 CD1 TYR A 85 4.074 0.569 4.883 1.00 0.76 C ATOM 1280 CD2 TYR A 85 3.909 1.295 2.706 1.00 0.71 C ATOM 1281 CE1 TYR A 85 3.085 -0.319 4.689 1.00 0.84 C ATOM 1282 CE2 TYR A 85 2.890 0.406 2.492 1.00 0.76 C ATOM 1283 CZ TYR A 85 2.478 -0.406 3.490 1.00 0.80 C ATOM 1284 OH TYR A 85 1.457 -1.313 3.285 1.00 0.96 O ATOM 1285 OXT TYR A 85 8.609 1.428 5.832 1.00 1.53 O ATOM 0 H TYR A 85 5.193 3.511 6.177 1.00 0.66 H new ATOM 0 HA TYR A 85 6.252 0.884 5.626 1.00 0.80 H new ATOM 0 HB2 TYR A 85 5.261 3.313 4.171 1.00 0.75 H new ATOM 0 HB3 TYR A 85 6.319 2.216 3.306 1.00 0.75 H new ATOM 0 HD1 TYR A 85 4.543 0.629 5.854 1.00 0.76 H new ATOM 0 HD2 TYR A 85 4.244 1.931 1.900 1.00 0.71 H new ATOM 0 HE1 TYR A 85 2.776 -0.965 5.497 1.00 0.84 H new ATOM 0 HE2 TYR A 85 2.415 0.354 1.524 1.00 0.76 H new ATOM 0 HH TYR A 85 1.134 -1.239 2.363 1.00 0.96 H new