USER MOD reduce.3.24.130724 H: found=0, std=0, add=426, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 426 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 24 TYR OH : rot 15:sc= 0.0161 USER MOD Set 1.2: A 26 ASN : amide:sc= 1.03 K(o=1,f=-5.2!) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0.0287 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.145 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 180:sc= -0.0425 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.011 K(o=-0.011,f=-1.2!) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot -85:sc= 0.826 USER MOD Single : A 40 GLN : amide:sc= -1.52! C(o=-1.5!,f=-6.4!) USER MOD Single : A 43 ASN : amide:sc= 1.32 K(o=1.3,f=-5.1!) USER MOD Single : A 45 ASN : amide:sc= -2.49! C(o=-2.5!,f=-6.1!) USER MOD Single : A 46 ASN : amide:sc= 0.0335 K(o=0.033,f=-11!) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0.0437 USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 56 THR OG1 : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 58 N PRO A 4 2.566 -10.510 -4.404 1.00 2.42 N ATOM 59 CA PRO A 4 2.764 -9.663 -5.561 1.00 64.22 C ATOM 60 C PRO A 4 3.949 -8.793 -5.148 1.00 45.45 C ATOM 61 O PRO A 4 3.906 -8.193 -4.053 1.00 32.31 O ATOM 62 CB PRO A 4 1.464 -8.864 -5.676 1.00 64.03 C ATOM 63 CG PRO A 4 0.471 -9.634 -4.866 1.00 3.22 C ATOM 64 CD PRO A 4 1.257 -10.309 -3.775 1.00 50.24 C ATOM 0 HA PRO A 4 2.966 -10.149 -6.515 1.00 64.22 H new ATOM 0 HB2 PRO A 4 1.587 -7.851 -5.293 1.00 64.03 H new ATOM 0 HB3 PRO A 4 1.144 -8.776 -6.714 1.00 64.03 H new ATOM 0 HG2 PRO A 4 -0.288 -8.972 -4.448 1.00 3.22 H new ATOM 0 HG3 PRO A 4 -0.050 -10.367 -5.482 1.00 3.22 H new ATOM 0 HD2 PRO A 4 1.327 -9.688 -2.882 1.00 50.24 H new ATOM 0 HD3 PRO A 4 0.803 -11.253 -3.472 1.00 50.24 H new ATOM 72 N SER A 5 5.001 -8.716 -5.928 1.00 70.12 N ATOM 73 CA SER A 5 6.208 -8.002 -5.585 1.00 14.52 C ATOM 74 C SER A 5 6.000 -6.521 -5.295 1.00 42.40 C ATOM 75 O SER A 5 6.839 -5.882 -4.662 1.00 15.12 O ATOM 76 CB SER A 5 7.224 -8.219 -6.680 1.00 74.54 C ATOM 77 OG SER A 5 7.453 -9.620 -6.825 1.00 10.14 O ATOM 0 H SER A 5 5.042 -9.161 -6.845 1.00 70.12 H new ATOM 0 HA SER A 5 6.573 -8.409 -4.642 1.00 14.52 H new ATOM 0 HB2 SER A 5 6.864 -7.797 -7.618 1.00 74.54 H new ATOM 0 HB3 SER A 5 8.155 -7.708 -6.437 1.00 74.54 H new ATOM 0 HG SER A 5 8.111 -9.772 -7.535 1.00 10.14 H new ATOM 83 N LEU A 6 4.862 -5.989 -5.706 1.00 41.10 N ATOM 84 CA LEU A 6 4.550 -4.615 -5.474 1.00 72.14 C ATOM 85 C LEU A 6 4.105 -4.350 -4.037 1.00 22.13 C ATOM 86 O LEU A 6 3.903 -3.216 -3.652 1.00 5.31 O ATOM 87 CB LEU A 6 3.531 -4.082 -6.518 1.00 35.45 C ATOM 88 CG LEU A 6 2.210 -4.875 -6.734 1.00 22.31 C ATOM 89 CD1 LEU A 6 1.257 -4.778 -5.547 1.00 15.35 C ATOM 90 CD2 LEU A 6 1.527 -4.414 -8.004 1.00 43.44 C ATOM 0 H LEU A 6 4.140 -6.506 -6.207 1.00 41.10 H new ATOM 0 HA LEU A 6 5.473 -4.051 -5.608 1.00 72.14 H new ATOM 0 HB2 LEU A 6 3.264 -3.064 -6.232 1.00 35.45 H new ATOM 0 HB3 LEU A 6 4.042 -4.020 -7.479 1.00 35.45 H new ATOM 0 HG LEU A 6 2.482 -5.926 -6.828 1.00 22.31 H new ATOM 0 HD11 LEU A 6 0.354 -5.351 -5.757 1.00 15.35 H new ATOM 0 HD12 LEU A 6 1.742 -5.179 -4.657 1.00 15.35 H new ATOM 0 HD13 LEU A 6 0.993 -3.734 -5.377 1.00 15.35 H new ATOM 0 HD21 LEU A 6 0.604 -4.976 -8.145 1.00 43.44 H new ATOM 0 HD22 LEU A 6 1.297 -3.351 -7.928 1.00 43.44 H new ATOM 0 HD23 LEU A 6 2.188 -4.583 -8.854 1.00 43.44 H new ATOM 102 N CYS A 7 3.873 -5.397 -3.267 1.00 22.03 N ATOM 103 CA CYS A 7 3.541 -5.277 -1.874 1.00 23.01 C ATOM 104 C CYS A 7 4.830 -5.070 -1.048 1.00 73.33 C ATOM 105 O CYS A 7 4.803 -4.571 0.065 1.00 71.41 O ATOM 106 CB CYS A 7 2.847 -6.562 -1.410 1.00 24.20 C ATOM 107 SG CYS A 7 1.355 -7.012 -2.363 1.00 63.24 S ATOM 0 H CYS A 7 3.912 -6.360 -3.601 1.00 22.03 H new ATOM 0 HA CYS A 7 2.878 -4.424 -1.731 1.00 23.01 H new ATOM 0 HB2 CYS A 7 3.560 -7.385 -1.468 1.00 24.20 H new ATOM 0 HB3 CYS A 7 2.572 -6.451 -0.361 1.00 24.20 H new ATOM 112 N ASP A 8 5.966 -5.445 -1.651 1.00 73.24 N ATOM 113 CA ASP A 8 7.325 -5.322 -1.056 1.00 12.02 C ATOM 114 C ASP A 8 7.977 -4.077 -1.696 1.00 74.34 C ATOM 115 O ASP A 8 9.207 -3.914 -1.739 1.00 72.42 O ATOM 116 CB ASP A 8 8.128 -6.618 -1.349 1.00 73.52 C ATOM 117 CG ASP A 8 9.488 -6.693 -0.667 1.00 53.52 C ATOM 118 OD1 ASP A 8 9.550 -6.696 0.575 1.00 3.02 O ATOM 119 OD2 ASP A 8 10.511 -6.839 -1.364 1.00 70.21 O ATOM 0 H ASP A 8 5.978 -5.852 -2.586 1.00 73.24 H new ATOM 0 HA ASP A 8 7.296 -5.202 0.027 1.00 12.02 H new ATOM 0 HB2 ASP A 8 7.533 -7.476 -1.037 1.00 73.52 H new ATOM 0 HB3 ASP A 8 8.272 -6.704 -2.426 1.00 73.52 H new ATOM 124 N LEU A 9 7.135 -3.225 -2.213 1.00 14.21 N ATOM 125 CA LEU A 9 7.541 -2.164 -3.048 1.00 42.45 C ATOM 126 C LEU A 9 7.715 -1.055 -2.118 1.00 34.14 C ATOM 127 O LEU A 9 6.808 -0.796 -1.316 1.00 12.42 O ATOM 128 CB LEU A 9 6.452 -1.876 -4.103 1.00 54.43 C ATOM 129 CG LEU A 9 6.796 -1.010 -5.337 1.00 24.42 C ATOM 130 CD1 LEU A 9 7.147 0.420 -4.978 1.00 51.21 C ATOM 131 CD2 LEU A 9 7.902 -1.655 -6.161 1.00 21.23 C ATOM 0 H LEU A 9 6.128 -3.263 -2.053 1.00 14.21 H new ATOM 0 HA LEU A 9 8.449 -2.366 -3.616 1.00 42.45 H new ATOM 0 HB2 LEU A 9 6.090 -2.837 -4.469 1.00 54.43 H new ATOM 0 HB3 LEU A 9 5.619 -1.396 -3.589 1.00 54.43 H new ATOM 0 HG LEU A 9 5.892 -0.961 -5.944 1.00 24.42 H new ATOM 0 HD11 LEU A 9 7.379 0.977 -5.886 1.00 51.21 H new ATOM 0 HD12 LEU A 9 6.301 0.886 -4.472 1.00 51.21 H new ATOM 0 HD13 LEU A 9 8.014 0.427 -4.317 1.00 51.21 H new ATOM 0 HD21 LEU A 9 8.126 -1.027 -7.023 1.00 21.23 H new ATOM 0 HD22 LEU A 9 8.797 -1.763 -5.548 1.00 21.23 H new ATOM 0 HD23 LEU A 9 7.576 -2.637 -6.502 1.00 21.23 H new ATOM 143 N PRO A 10 8.885 -0.439 -2.182 1.00 61.03 N ATOM 144 CA PRO A 10 9.320 0.612 -1.344 1.00 32.11 C ATOM 145 C PRO A 10 8.265 1.429 -0.616 1.00 23.12 C ATOM 146 O PRO A 10 7.425 2.090 -1.218 1.00 11.42 O ATOM 147 CB PRO A 10 10.120 1.498 -2.299 1.00 44.13 C ATOM 148 CG PRO A 10 10.684 0.556 -3.312 1.00 3.40 C ATOM 149 CD PRO A 10 9.957 -0.757 -3.144 1.00 72.02 C ATOM 0 HA PRO A 10 9.866 0.187 -0.502 1.00 32.11 H new ATOM 0 HB2 PRO A 10 9.484 2.249 -2.768 1.00 44.13 H new ATOM 0 HB3 PRO A 10 10.911 2.033 -1.773 1.00 44.13 H new ATOM 0 HG2 PRO A 10 10.547 0.947 -4.320 1.00 3.40 H new ATOM 0 HG3 PRO A 10 11.756 0.426 -3.163 1.00 3.40 H new ATOM 0 HD2 PRO A 10 9.553 -1.116 -4.091 1.00 72.02 H new ATOM 0 HD3 PRO A 10 10.618 -1.536 -2.764 1.00 72.02 H new ATOM 157 N ALA A 11 8.233 1.007 0.669 1.00 21.30 N ATOM 158 CA ALA A 11 7.417 1.882 1.651 1.00 31.05 C ATOM 159 C ALA A 11 8.168 3.258 1.506 1.00 31.42 C ATOM 160 O ALA A 11 9.248 3.556 2.024 1.00 63.33 O ATOM 161 CB ALA A 11 7.558 1.343 3.065 1.00 34.02 C ATOM 0 H ALA A 11 8.688 0.179 1.053 1.00 21.30 H new ATOM 0 HA ALA A 11 6.346 1.927 1.452 1.00 31.05 H new ATOM 0 HB1 ALA A 11 6.981 1.964 3.750 1.00 34.02 H new ATOM 0 HB2 ALA A 11 7.186 0.319 3.103 1.00 34.02 H new ATOM 0 HB3 ALA A 11 8.608 1.359 3.357 1.00 34.02 H new ATOM 167 N ASP A 12 7.479 3.927 0.609 1.00 51.44 N ATOM 168 CA ASP A 12 7.947 5.241 0.188 1.00 33.35 C ATOM 169 C ASP A 12 6.921 6.369 0.357 1.00 12.24 C ATOM 170 O ASP A 12 5.754 6.182 0.078 1.00 1.03 O ATOM 171 CB ASP A 12 8.594 5.225 -1.201 1.00 74.10 C ATOM 172 CG ASP A 12 9.097 6.580 -1.639 1.00 33.32 C ATOM 173 OD1 ASP A 12 9.860 7.209 -0.877 1.00 33.41 O ATOM 174 OD2 ASP A 12 8.793 7.020 -2.757 1.00 4.52 O ATOM 0 H ASP A 12 6.620 3.603 0.165 1.00 51.44 H new ATOM 0 HA ASP A 12 8.739 5.488 0.895 1.00 33.35 H new ATOM 0 HB2 ASP A 12 9.425 4.519 -1.200 1.00 74.10 H new ATOM 0 HB3 ASP A 12 7.868 4.861 -1.929 1.00 74.10 H new ATOM 179 N SER A 13 7.358 7.495 0.862 1.00 14.30 N ATOM 180 CA SER A 13 6.470 8.590 1.235 1.00 4.35 C ATOM 181 C SER A 13 6.234 9.601 0.119 1.00 32.10 C ATOM 182 O SER A 13 5.229 10.350 0.125 1.00 34.00 O ATOM 183 CB SER A 13 7.006 9.263 2.492 1.00 23.34 C ATOM 184 OG SER A 13 8.435 9.441 2.395 1.00 34.34 O ATOM 0 H SER A 13 8.345 7.688 1.031 1.00 14.30 H new ATOM 0 HA SER A 13 5.489 8.159 1.433 1.00 4.35 H new ATOM 0 HB2 SER A 13 6.521 10.229 2.630 1.00 23.34 H new ATOM 0 HB3 SER A 13 6.767 8.658 3.367 1.00 23.34 H new ATOM 0 HG SER A 13 8.766 9.876 3.208 1.00 34.34 H new ATOM 190 N GLY A 14 7.124 9.627 -0.837 1.00 51.22 N ATOM 191 CA GLY A 14 7.027 10.602 -1.869 1.00 41.34 C ATOM 192 C GLY A 14 7.533 11.952 -1.400 1.00 34.25 C ATOM 193 O GLY A 14 7.574 12.237 -0.191 1.00 21.53 O ATOM 0 H GLY A 14 7.914 8.987 -0.916 1.00 51.22 H new ATOM 0 HA2 GLY A 14 7.603 10.276 -2.735 1.00 41.34 H new ATOM 0 HA3 GLY A 14 5.990 10.692 -2.191 1.00 41.34 H new ATOM 197 N SER A 15 7.899 12.785 -2.330 1.00 72.32 N ATOM 198 CA SER A 15 8.416 14.094 -1.938 1.00 64.43 C ATOM 199 C SER A 15 7.619 15.260 -2.554 1.00 43.15 C ATOM 200 O SER A 15 8.146 16.334 -2.830 1.00 53.41 O ATOM 201 CB SER A 15 9.922 14.246 -1.734 1.00 53.35 C ATOM 202 OG SER A 15 10.385 13.414 -0.667 1.00 34.13 O ATOM 0 H SER A 15 7.858 12.606 -3.333 1.00 72.32 H new ATOM 0 HA SER A 15 8.188 14.173 -0.875 1.00 64.43 H new ATOM 0 HB2 SER A 15 10.445 13.986 -2.655 1.00 53.35 H new ATOM 0 HB3 SER A 15 10.159 15.287 -1.516 1.00 53.35 H new ATOM 0 HG SER A 15 11.352 13.529 -0.559 1.00 34.13 H new ATOM 208 N GLY A 16 6.342 14.988 -2.791 1.00 4.14 N ATOM 209 CA GLY A 16 5.477 15.896 -3.492 1.00 32.13 C ATOM 210 C GLY A 16 5.026 17.110 -2.706 1.00 74.45 C ATOM 211 O GLY A 16 5.330 17.268 -1.513 1.00 51.13 O ATOM 0 H GLY A 16 5.886 14.124 -2.496 1.00 4.14 H new ATOM 0 HA2 GLY A 16 5.990 16.238 -4.391 1.00 32.13 H new ATOM 0 HA3 GLY A 16 4.593 15.348 -3.819 1.00 32.13 H new ATOM 215 N THR A 17 4.259 17.919 -3.378 1.00 5.22 N ATOM 216 CA THR A 17 3.773 19.187 -2.907 1.00 71.13 C ATOM 217 C THR A 17 2.404 19.139 -2.204 1.00 72.21 C ATOM 218 O THR A 17 2.042 20.068 -1.479 1.00 44.14 O ATOM 219 CB THR A 17 3.663 20.097 -4.124 1.00 50.10 C ATOM 220 OG1 THR A 17 3.086 19.327 -5.202 1.00 40.03 O ATOM 221 CG2 THR A 17 5.025 20.618 -4.536 1.00 3.12 C ATOM 0 H THR A 17 3.937 17.701 -4.321 1.00 5.22 H new ATOM 0 HA THR A 17 4.475 19.543 -2.153 1.00 71.13 H new ATOM 0 HB THR A 17 3.038 20.957 -3.884 1.00 50.10 H new ATOM 0 HG1 THR A 17 3.002 19.891 -5.999 1.00 40.03 H new ATOM 0 HG21 THR A 17 4.919 21.265 -5.407 1.00 3.12 H new ATOM 0 HG22 THR A 17 5.462 21.185 -3.714 1.00 3.12 H new ATOM 0 HG23 THR A 17 5.676 19.779 -4.784 1.00 3.12 H new ATOM 229 N LYS A 18 1.659 18.071 -2.398 1.00 33.31 N ATOM 230 CA LYS A 18 0.288 17.891 -1.947 1.00 33.42 C ATOM 231 C LYS A 18 0.310 16.922 -0.744 1.00 21.15 C ATOM 232 O LYS A 18 1.367 16.368 -0.418 1.00 64.43 O ATOM 233 CB LYS A 18 -0.497 17.270 -3.149 1.00 64.13 C ATOM 234 CG LYS A 18 -1.953 16.855 -2.914 1.00 62.35 C ATOM 235 CD LYS A 18 -2.880 18.027 -2.686 1.00 10.30 C ATOM 236 CE LYS A 18 -4.296 17.536 -2.425 1.00 50.30 C ATOM 237 NZ LYS A 18 -5.250 18.645 -2.277 1.00 73.11 N ATOM 0 H LYS A 18 2.011 17.257 -2.903 1.00 33.31 H new ATOM 0 HA LYS A 18 -0.183 18.824 -1.636 1.00 33.42 H new ATOM 0 HB2 LYS A 18 -0.482 17.991 -3.967 1.00 64.13 H new ATOM 0 HB3 LYS A 18 0.051 16.391 -3.489 1.00 64.13 H new ATOM 0 HG2 LYS A 18 -2.304 16.285 -3.774 1.00 62.35 H new ATOM 0 HG3 LYS A 18 -1.999 16.191 -2.051 1.00 62.35 H new ATOM 0 HD2 LYS A 18 -2.530 18.617 -1.839 1.00 10.30 H new ATOM 0 HD3 LYS A 18 -2.870 18.683 -3.557 1.00 10.30 H new ATOM 0 HE2 LYS A 18 -4.613 16.893 -3.246 1.00 50.30 H new ATOM 0 HE3 LYS A 18 -4.307 16.927 -1.521 1.00 50.30 H new ATOM 0 HZ1 LYS A 18 -6.201 18.263 -2.101 1.00 73.11 H new ATOM 0 HZ2 LYS A 18 -4.964 19.245 -1.477 1.00 73.11 H new ATOM 0 HZ3 LYS A 18 -5.261 19.212 -3.149 1.00 73.11 H new ATOM 251 N ALA A 19 -0.793 16.789 -0.056 1.00 50.55 N ATOM 252 CA ALA A 19 -0.954 15.785 0.969 1.00 42.43 C ATOM 253 C ALA A 19 -2.100 14.864 0.562 1.00 1.22 C ATOM 254 O ALA A 19 -3.224 15.336 0.286 1.00 51.32 O ATOM 255 CB ALA A 19 -1.229 16.431 2.321 1.00 20.22 C ATOM 0 H ALA A 19 -1.614 17.379 -0.191 1.00 50.55 H new ATOM 0 HA ALA A 19 -0.035 15.207 1.069 1.00 42.43 H new ATOM 0 HB1 ALA A 19 -1.347 15.655 3.078 1.00 20.22 H new ATOM 0 HB2 ALA A 19 -0.395 17.078 2.592 1.00 20.22 H new ATOM 0 HB3 ALA A 19 -2.143 17.022 2.263 1.00 20.22 H new ATOM 261 N GLU A 20 -1.828 13.573 0.515 1.00 12.14 N ATOM 262 CA GLU A 20 -2.803 12.591 0.096 1.00 22.54 C ATOM 263 C GLU A 20 -2.720 11.340 0.966 1.00 10.22 C ATOM 264 O GLU A 20 -1.645 10.905 1.399 1.00 41.25 O ATOM 265 CB GLU A 20 -2.562 12.241 -1.380 1.00 1.44 C ATOM 266 CG GLU A 20 -3.571 11.275 -1.950 1.00 75.45 C ATOM 267 CD GLU A 20 -4.982 11.783 -1.826 1.00 51.55 C ATOM 268 OE1 GLU A 20 -5.601 11.587 -0.757 1.00 5.33 O ATOM 269 OE2 GLU A 20 -5.493 12.344 -2.787 1.00 72.14 O ATOM 0 H GLU A 20 -0.922 13.178 0.767 1.00 12.14 H new ATOM 0 HA GLU A 20 -3.804 13.007 0.210 1.00 22.54 H new ATOM 0 HB2 GLU A 20 -2.579 13.158 -1.969 1.00 1.44 H new ATOM 0 HB3 GLU A 20 -1.565 11.814 -1.484 1.00 1.44 H new ATOM 0 HG2 GLU A 20 -3.344 11.094 -3.000 1.00 75.45 H new ATOM 0 HG3 GLU A 20 -3.485 10.318 -1.435 1.00 75.45 H new ATOM 276 N LYS A 21 -3.856 10.819 1.261 1.00 25.02 N ATOM 277 CA LYS A 21 -3.979 9.722 2.161 1.00 63.20 C ATOM 278 C LYS A 21 -4.041 8.429 1.398 1.00 42.24 C ATOM 279 O LYS A 21 -5.048 8.176 0.713 1.00 51.05 O ATOM 280 CB LYS A 21 -5.276 9.871 2.950 1.00 75.30 C ATOM 281 CG LYS A 21 -5.473 8.830 4.035 1.00 20.13 C ATOM 282 CD LYS A 21 -6.886 8.844 4.572 1.00 73.33 C ATOM 283 CE LYS A 21 -7.860 8.270 3.554 1.00 13.54 C ATOM 284 NZ LYS A 21 -9.245 8.280 4.048 1.00 11.52 N ATOM 0 H LYS A 21 -4.743 11.146 0.879 1.00 25.02 H new ATOM 0 HA LYS A 21 -3.117 9.714 2.828 1.00 63.20 H new ATOM 0 HB2 LYS A 21 -5.298 10.861 3.405 1.00 75.30 H new ATOM 0 HB3 LYS A 21 -6.116 9.820 2.257 1.00 75.30 H new ATOM 0 HG2 LYS A 21 -5.245 7.841 3.637 1.00 20.13 H new ATOM 0 HG3 LYS A 21 -4.772 9.015 4.849 1.00 20.13 H new ATOM 0 HD2 LYS A 21 -6.934 8.265 5.494 1.00 73.33 H new ATOM 0 HD3 LYS A 21 -7.174 9.865 4.821 1.00 73.33 H new ATOM 0 HE2 LYS A 21 -7.801 8.846 2.631 1.00 13.54 H new ATOM 0 HE3 LYS A 21 -7.569 7.248 3.311 1.00 13.54 H new ATOM 0 HZ1 LYS A 21 -9.875 7.881 3.323 1.00 11.52 H new ATOM 0 HZ2 LYS A 21 -9.309 7.709 4.915 1.00 11.52 H new ATOM 0 HZ3 LYS A 21 -9.532 9.258 4.256 1.00 11.52 H new ATOM 298 N ARG A 22 -3.020 7.607 1.436 1.00 1.41 N ATOM 299 CA ARG A 22 -3.070 6.366 0.732 1.00 52.50 C ATOM 300 C ARG A 22 -2.772 5.178 1.654 1.00 55.42 C ATOM 301 O ARG A 22 -2.535 5.431 2.842 1.00 51.32 O ATOM 302 CB ARG A 22 -2.023 6.404 -0.402 1.00 12.23 C ATOM 303 CG ARG A 22 -2.223 7.510 -1.447 1.00 11.14 C ATOM 304 CD ARG A 22 -3.466 7.295 -2.309 1.00 33.42 C ATOM 305 NE ARG A 22 -3.632 8.380 -3.315 1.00 41.24 N ATOM 306 CZ ARG A 22 -3.351 8.276 -4.633 1.00 72.13 C ATOM 307 NH1 ARG A 22 -2.877 7.149 -5.120 1.00 63.50 N ATOM 308 NH2 ARG A 22 -3.533 9.306 -5.445 1.00 31.33 N ATOM 0 H ARG A 22 -2.154 7.781 1.946 1.00 1.41 H new ATOM 0 HA ARG A 22 -4.076 6.234 0.333 1.00 52.50 H new ATOM 0 HB2 ARG A 22 -1.035 6.522 0.043 1.00 12.23 H new ATOM 0 HB3 ARG A 22 -2.030 5.441 -0.912 1.00 12.23 H new ATOM 0 HG2 ARG A 22 -2.300 8.472 -0.940 1.00 11.14 H new ATOM 0 HG3 ARG A 22 -1.345 7.558 -2.090 1.00 11.14 H new ATOM 0 HD2 ARG A 22 -3.394 6.334 -2.818 1.00 33.42 H new ATOM 0 HD3 ARG A 22 -4.349 7.252 -1.671 1.00 33.42 H new ATOM 0 HE ARG A 22 -3.987 9.276 -2.982 1.00 41.24 H new ATOM 0 HH11 ARG A 22 -2.721 6.352 -4.503 1.00 63.50 H new ATOM 0 HH12 ARG A 22 -2.666 7.072 -6.115 1.00 63.50 H new ATOM 0 HH21 ARG A 22 -3.888 10.189 -5.077 1.00 31.33 H new ATOM 0 HH22 ARG A 22 -3.318 9.217 -6.438 1.00 31.33 H new ATOM 322 N ILE A 23 -2.711 3.957 1.235 1.00 45.42 N ATOM 323 CA ILE A 23 -2.393 2.864 2.140 1.00 31.32 C ATOM 324 C ILE A 23 -1.430 1.916 1.421 1.00 54.12 C ATOM 325 O ILE A 23 -1.523 1.777 0.208 1.00 24.04 O ATOM 326 CB ILE A 23 -3.715 2.142 2.630 1.00 63.23 C ATOM 327 CG1 ILE A 23 -3.428 1.080 3.672 1.00 61.15 C ATOM 328 CG2 ILE A 23 -4.495 1.524 1.483 1.00 74.42 C ATOM 329 CD1 ILE A 23 -4.666 0.494 4.318 1.00 74.34 C ATOM 0 H ILE A 23 -2.876 3.674 0.269 1.00 45.42 H new ATOM 0 HA ILE A 23 -1.905 3.236 3.041 1.00 31.32 H new ATOM 0 HB ILE A 23 -4.326 2.923 3.082 1.00 63.23 H new ATOM 0 HG12 ILE A 23 -2.859 0.275 3.207 1.00 61.15 H new ATOM 0 HG13 ILE A 23 -2.796 1.510 4.449 1.00 61.15 H new ATOM 0 HG21 ILE A 23 -5.392 1.042 1.871 1.00 74.42 H new ATOM 0 HG22 ILE A 23 -4.779 2.303 0.775 1.00 74.42 H new ATOM 0 HG23 ILE A 23 -3.874 0.784 0.978 1.00 74.42 H new ATOM 0 HD11 ILE A 23 -4.373 -0.258 5.051 1.00 74.34 H new ATOM 0 HD12 ILE A 23 -5.227 1.286 4.815 1.00 74.34 H new ATOM 0 HD13 ILE A 23 -5.291 0.031 3.554 1.00 74.34 H new ATOM 341 N TYR A 24 -0.474 1.317 2.118 1.00 71.14 N ATOM 342 CA TYR A 24 0.456 0.421 1.446 1.00 74.24 C ATOM 343 C TYR A 24 0.533 -0.849 2.256 1.00 13.20 C ATOM 344 O TYR A 24 0.239 -0.839 3.442 1.00 54.02 O ATOM 345 CB TYR A 24 1.894 1.014 1.337 1.00 21.31 C ATOM 346 CG TYR A 24 2.687 1.163 2.637 1.00 1.33 C ATOM 347 CD1 TYR A 24 2.535 2.231 3.477 1.00 65.23 C ATOM 348 CD2 TYR A 24 3.607 0.189 3.000 1.00 25.34 C ATOM 349 CE1 TYR A 24 3.266 2.334 4.641 1.00 45.34 C ATOM 350 CE2 TYR A 24 4.337 0.277 4.156 1.00 21.20 C ATOM 351 CZ TYR A 24 4.166 1.350 4.973 1.00 0.31 C ATOM 352 OH TYR A 24 4.887 1.444 6.142 1.00 0.44 O ATOM 0 H TYR A 24 -0.324 1.430 3.121 1.00 71.14 H new ATOM 0 HA TYR A 24 0.091 0.253 0.433 1.00 74.24 H new ATOM 0 HB2 TYR A 24 2.470 0.383 0.660 1.00 21.31 H new ATOM 0 HB3 TYR A 24 1.820 1.997 0.871 1.00 21.31 H new ATOM 0 HD1 TYR A 24 1.829 3.008 3.224 1.00 65.23 H new ATOM 0 HD2 TYR A 24 3.752 -0.663 2.352 1.00 25.34 H new ATOM 0 HE1 TYR A 24 3.132 3.186 5.291 1.00 45.34 H new ATOM 0 HE2 TYR A 24 5.042 -0.499 4.416 1.00 21.20 H new ATOM 0 HH TYR A 24 4.481 2.121 6.723 1.00 0.44 H new ATOM 362 N TYR A 25 0.877 -1.932 1.625 1.00 31.54 N ATOM 363 CA TYR A 25 1.077 -3.173 2.332 1.00 3.33 C ATOM 364 C TYR A 25 2.317 -3.087 3.183 1.00 4.41 C ATOM 365 O TYR A 25 3.391 -2.792 2.659 1.00 75.42 O ATOM 366 CB TYR A 25 1.247 -4.343 1.367 1.00 52.12 C ATOM 367 CG TYR A 25 1.563 -5.666 2.077 1.00 20.11 C ATOM 368 CD1 TYR A 25 0.618 -6.295 2.882 1.00 71.45 C ATOM 369 CD2 TYR A 25 2.800 -6.277 1.930 1.00 65.30 C ATOM 370 CE1 TYR A 25 0.905 -7.495 3.512 1.00 64.25 C ATOM 371 CE2 TYR A 25 3.093 -7.467 2.556 1.00 21.34 C ATOM 372 CZ TYR A 25 2.147 -8.073 3.342 1.00 32.13 C ATOM 373 OH TYR A 25 2.440 -9.270 3.960 1.00 40.32 O ATOM 0 H TYR A 25 1.027 -1.987 0.618 1.00 31.54 H new ATOM 0 HA TYR A 25 0.195 -3.340 2.950 1.00 3.33 H new ATOM 0 HB2 TYR A 25 0.334 -4.460 0.782 1.00 52.12 H new ATOM 0 HB3 TYR A 25 2.048 -4.114 0.665 1.00 52.12 H new ATOM 0 HD1 TYR A 25 -0.353 -5.841 3.017 1.00 71.45 H new ATOM 0 HD2 TYR A 25 3.550 -5.808 1.310 1.00 65.30 H new ATOM 0 HE1 TYR A 25 0.162 -7.975 4.132 1.00 64.25 H new ATOM 0 HE2 TYR A 25 4.064 -7.922 2.429 1.00 21.34 H new ATOM 0 HH TYR A 25 3.355 -9.539 3.736 1.00 40.32 H new ATOM 383 N ASN A 26 2.204 -3.349 4.453 1.00 60.11 N ATOM 384 CA ASN A 26 3.361 -3.375 5.305 1.00 70.12 C ATOM 385 C ASN A 26 3.773 -4.812 5.458 1.00 12.50 C ATOM 386 O ASN A 26 2.980 -5.668 5.860 1.00 15.03 O ATOM 387 CB ASN A 26 3.083 -2.767 6.673 1.00 35.31 C ATOM 388 CG ASN A 26 4.342 -2.647 7.504 1.00 32.21 C ATOM 389 OD1 ASN A 26 4.747 -3.589 8.184 1.00 41.10 O ATOM 390 ND2 ASN A 26 4.945 -1.496 7.484 1.00 45.04 N ATOM 0 H ASN A 26 1.321 -3.548 4.924 1.00 60.11 H new ATOM 0 HA ASN A 26 4.153 -2.777 4.853 1.00 70.12 H new ATOM 0 HB2 ASN A 26 2.635 -1.781 6.548 1.00 35.31 H new ATOM 0 HB3 ASN A 26 2.356 -3.382 7.203 1.00 35.31 H new ATOM 0 HD21 ASN A 26 5.784 -1.350 8.045 1.00 45.04 H new ATOM 0 HD22 ASN A 26 4.579 -0.738 6.907 1.00 45.04 H new ATOM 397 N SER A 27 4.995 -5.048 5.123 1.00 62.23 N ATOM 398 CA SER A 27 5.467 -6.397 5.040 1.00 33.41 C ATOM 399 C SER A 27 5.736 -7.024 6.414 1.00 34.35 C ATOM 400 O SER A 27 5.393 -8.185 6.645 1.00 71.04 O ATOM 401 CB SER A 27 6.635 -6.544 4.056 1.00 61.44 C ATOM 402 OG SER A 27 6.982 -7.907 3.866 1.00 41.50 O ATOM 0 H SER A 27 5.687 -4.332 4.902 1.00 62.23 H new ATOM 0 HA SER A 27 4.651 -6.985 4.620 1.00 33.41 H new ATOM 0 HB2 SER A 27 6.365 -6.099 3.099 1.00 61.44 H new ATOM 0 HB3 SER A 27 7.499 -5.995 4.430 1.00 61.44 H new ATOM 0 HG SER A 27 7.728 -7.970 3.233 1.00 41.50 H new ATOM 408 N ALA A 28 6.295 -6.258 7.345 1.00 1.25 N ATOM 409 CA ALA A 28 6.661 -6.786 8.647 1.00 13.31 C ATOM 410 C ALA A 28 5.420 -7.007 9.514 1.00 75.00 C ATOM 411 O ALA A 28 5.330 -7.960 10.284 1.00 32.20 O ATOM 412 CB ALA A 28 7.604 -5.815 9.346 1.00 23.11 C ATOM 0 H ALA A 28 6.503 -5.268 7.218 1.00 1.25 H new ATOM 0 HA ALA A 28 7.158 -7.745 8.503 1.00 13.31 H new ATOM 0 HB1 ALA A 28 7.877 -6.213 10.323 1.00 23.11 H new ATOM 0 HB2 ALA A 28 8.503 -5.683 8.743 1.00 23.11 H new ATOM 0 HB3 ALA A 28 7.107 -4.853 9.472 1.00 23.11 H new ATOM 418 N ARG A 29 4.477 -6.087 9.384 1.00 44.22 N ATOM 419 CA ARG A 29 3.208 -6.171 10.113 1.00 31.35 C ATOM 420 C ARG A 29 2.238 -7.146 9.420 1.00 12.32 C ATOM 421 O ARG A 29 1.235 -7.555 9.996 1.00 40.10 O ATOM 422 CB ARG A 29 2.564 -4.795 10.298 1.00 71.14 C ATOM 423 CG ARG A 29 3.356 -3.811 11.147 1.00 12.21 C ATOM 424 CD ARG A 29 3.464 -4.264 12.594 1.00 60.43 C ATOM 425 NE ARG A 29 2.142 -4.487 13.195 1.00 44.31 N ATOM 426 CZ ARG A 29 1.610 -3.800 14.213 1.00 64.24 C ATOM 427 NH1 ARG A 29 2.243 -2.760 14.736 1.00 54.14 N ATOM 428 NH2 ARG A 29 0.435 -4.160 14.694 1.00 50.43 N ATOM 0 H ARG A 29 4.561 -5.269 8.780 1.00 44.22 H new ATOM 0 HA ARG A 29 3.430 -6.560 11.107 1.00 31.35 H new ATOM 0 HB2 ARG A 29 2.404 -4.353 9.315 1.00 71.14 H new ATOM 0 HB3 ARG A 29 1.582 -4.931 10.751 1.00 71.14 H new ATOM 0 HG2 ARG A 29 4.356 -3.694 10.728 1.00 12.21 H new ATOM 0 HG3 ARG A 29 2.878 -2.832 11.108 1.00 12.21 H new ATOM 0 HD2 ARG A 29 4.046 -5.184 12.645 1.00 60.43 H new ATOM 0 HD3 ARG A 29 4.004 -3.513 13.171 1.00 60.43 H new ATOM 0 HE ARG A 29 1.576 -5.237 12.799 1.00 44.31 H new ATOM 0 HH11 ARG A 29 3.148 -2.473 14.363 1.00 54.14 H new ATOM 0 HH12 ARG A 29 1.825 -2.246 15.512 1.00 54.14 H new ATOM 0 HH21 ARG A 29 -0.059 -4.956 14.290 1.00 50.43 H new ATOM 0 HH22 ARG A 29 0.021 -3.643 15.470 1.00 50.43 H new ATOM 442 N LYS A 30 2.573 -7.494 8.166 1.00 60.32 N ATOM 443 CA LYS A 30 1.739 -8.323 7.258 1.00 25.02 C ATOM 444 C LYS A 30 0.312 -7.687 7.110 1.00 71.01 C ATOM 445 O LYS A 30 -0.711 -8.368 7.014 1.00 43.21 O ATOM 446 CB LYS A 30 1.641 -9.788 7.771 1.00 60.44 C ATOM 447 CG LYS A 30 0.928 -10.729 6.805 1.00 44.42 C ATOM 448 CD LYS A 30 0.406 -11.966 7.486 1.00 15.24 C ATOM 449 CE LYS A 30 -0.381 -12.814 6.505 1.00 75.42 C ATOM 450 NZ LYS A 30 -1.185 -13.846 7.178 1.00 14.41 N ATOM 0 H LYS A 30 3.452 -7.203 7.738 1.00 60.32 H new ATOM 0 HA LYS A 30 2.215 -8.348 6.278 1.00 25.02 H new ATOM 0 HB2 LYS A 30 2.646 -10.166 7.958 1.00 60.44 H new ATOM 0 HB3 LYS A 30 1.115 -9.795 8.726 1.00 60.44 H new ATOM 0 HG2 LYS A 30 0.100 -10.201 6.333 1.00 44.42 H new ATOM 0 HG3 LYS A 30 1.616 -11.018 6.010 1.00 44.42 H new ATOM 0 HD2 LYS A 30 1.236 -12.544 7.892 1.00 15.24 H new ATOM 0 HD3 LYS A 30 -0.229 -11.686 8.327 1.00 15.24 H new ATOM 0 HE2 LYS A 30 -1.037 -12.171 5.918 1.00 75.42 H new ATOM 0 HE3 LYS A 30 0.307 -13.291 5.807 1.00 75.42 H new ATOM 0 HZ1 LYS A 30 -1.705 -14.400 6.467 1.00 14.41 H new ATOM 0 HZ2 LYS A 30 -0.559 -14.477 7.718 1.00 14.41 H new ATOM 0 HZ3 LYS A 30 -1.861 -13.392 7.825 1.00 14.41 H new ATOM 464 N GLN A 31 0.256 -6.393 7.086 1.00 11.52 N ATOM 465 CA GLN A 31 -0.984 -5.655 7.049 1.00 63.42 C ATOM 466 C GLN A 31 -0.867 -4.368 6.310 1.00 2.41 C ATOM 467 O GLN A 31 0.171 -3.705 6.339 1.00 64.40 O ATOM 468 CB GLN A 31 -1.521 -5.404 8.466 1.00 32.33 C ATOM 469 CG GLN A 31 -0.711 -4.481 9.337 1.00 53.14 C ATOM 470 CD GLN A 31 -1.285 -4.410 10.727 1.00 4.21 C ATOM 471 OE1 GLN A 31 -1.869 -5.377 11.216 1.00 62.32 O ATOM 472 NE2 GLN A 31 -1.156 -3.287 11.366 1.00 21.34 N ATOM 0 H GLN A 31 1.085 -5.799 7.091 1.00 11.52 H new ATOM 0 HA GLN A 31 -1.693 -6.278 6.504 1.00 63.42 H new ATOM 0 HB2 GLN A 31 -2.529 -4.997 8.382 1.00 32.33 H new ATOM 0 HB3 GLN A 31 -1.607 -6.365 8.974 1.00 32.33 H new ATOM 0 HG2 GLN A 31 0.320 -4.830 9.383 1.00 53.14 H new ATOM 0 HG3 GLN A 31 -0.691 -3.484 8.897 1.00 53.14 H new ATOM 0 HE21 GLN A 31 -0.666 -2.506 10.930 1.00 21.34 H new ATOM 0 HE22 GLN A 31 -1.545 -3.186 12.304 1.00 21.34 H new ATOM 481 N CYS A 32 -1.897 -4.063 5.591 1.00 5.23 N ATOM 482 CA CYS A 32 -1.735 -2.899 4.823 1.00 51.40 C ATOM 483 C CYS A 32 -2.082 -1.672 5.654 1.00 35.43 C ATOM 484 O CYS A 32 -3.103 -1.684 6.336 1.00 3.35 O ATOM 485 CB CYS A 32 -2.507 -2.952 3.486 1.00 25.11 C ATOM 486 SG CYS A 32 -4.300 -3.255 3.588 1.00 3.34 S ATOM 0 H CYS A 32 -2.784 -4.561 5.525 1.00 5.23 H new ATOM 0 HA CYS A 32 -0.685 -2.828 4.540 1.00 51.40 H new ATOM 0 HB2 CYS A 32 -2.351 -2.007 2.965 1.00 25.11 H new ATOM 0 HB3 CYS A 32 -2.064 -3.734 2.868 1.00 25.11 H new ATOM 491 N LEU A 33 -1.276 -0.656 5.658 1.00 42.41 N ATOM 492 CA LEU A 33 -1.443 0.465 6.549 1.00 43.32 C ATOM 493 C LEU A 33 -1.086 1.746 5.845 1.00 23.30 C ATOM 494 O LEU A 33 -0.334 1.769 4.867 1.00 5.50 O ATOM 495 CB LEU A 33 -0.663 0.242 7.885 1.00 3.41 C ATOM 496 CG LEU A 33 0.847 -0.084 7.841 1.00 0.53 C ATOM 497 CD1 LEU A 33 1.679 1.112 7.429 1.00 44.24 C ATOM 498 CD2 LEU A 33 1.305 -0.602 9.194 1.00 34.04 C ATOM 0 H LEU A 33 -0.471 -0.575 5.037 1.00 42.41 H new ATOM 0 HA LEU A 33 -2.492 0.550 6.834 1.00 43.32 H new ATOM 0 HB2 LEU A 33 -0.785 1.142 8.488 1.00 3.41 H new ATOM 0 HB3 LEU A 33 -1.157 -0.570 8.419 1.00 3.41 H new ATOM 0 HG LEU A 33 0.994 -0.855 7.085 1.00 0.53 H new ATOM 0 HD11 LEU A 33 2.733 0.834 7.413 1.00 44.24 H new ATOM 0 HD12 LEU A 33 1.375 1.442 6.435 1.00 44.24 H new ATOM 0 HD13 LEU A 33 1.529 1.923 8.142 1.00 44.24 H new ATOM 0 HD21 LEU A 33 2.370 -0.830 9.155 1.00 34.04 H new ATOM 0 HD22 LEU A 33 1.124 0.157 9.955 1.00 34.04 H new ATOM 0 HD23 LEU A 33 0.750 -1.506 9.444 1.00 34.04 H new ATOM 510 N ARG A 34 -1.691 2.784 6.334 1.00 4.30 N ATOM 511 CA ARG A 34 -1.722 4.088 5.744 1.00 74.00 C ATOM 512 C ARG A 34 -0.414 4.841 5.957 1.00 54.04 C ATOM 513 O ARG A 34 0.167 4.841 7.045 1.00 5.30 O ATOM 514 CB ARG A 34 -2.969 4.826 6.338 1.00 64.00 C ATOM 515 CG ARG A 34 -3.348 6.227 5.813 1.00 3.44 C ATOM 516 CD ARG A 34 -2.379 7.312 6.240 1.00 21.55 C ATOM 517 NE ARG A 34 -2.906 8.655 5.998 1.00 0.32 N ATOM 518 CZ ARG A 34 -2.240 9.784 6.250 1.00 71.03 C ATOM 519 NH1 ARG A 34 -1.019 9.740 6.781 1.00 51.15 N ATOM 520 NH2 ARG A 34 -2.797 10.968 6.006 1.00 71.34 N ATOM 0 H ARG A 34 -2.209 2.741 7.211 1.00 4.30 H new ATOM 0 HA ARG A 34 -1.819 4.025 4.660 1.00 74.00 H new ATOM 0 HB2 ARG A 34 -3.833 4.178 6.190 1.00 64.00 H new ATOM 0 HB3 ARG A 34 -2.815 4.912 7.414 1.00 64.00 H new ATOM 0 HG2 ARG A 34 -3.394 6.199 4.724 1.00 3.44 H new ATOM 0 HG3 ARG A 34 -4.347 6.482 6.168 1.00 3.44 H new ATOM 0 HD2 ARG A 34 -2.154 7.198 7.300 1.00 21.55 H new ATOM 0 HD3 ARG A 34 -1.440 7.190 5.700 1.00 21.55 H new ATOM 0 HE ARG A 34 -3.846 8.734 5.610 1.00 0.32 H new ATOM 0 HH11 ARG A 34 -0.589 8.841 6.997 1.00 51.15 H new ATOM 0 HH12 ARG A 34 -0.514 10.606 6.972 1.00 51.15 H new ATOM 0 HH21 ARG A 34 -3.741 11.018 5.623 1.00 71.34 H new ATOM 0 HH22 ARG A 34 -2.280 11.825 6.202 1.00 71.34 H new ATOM 534 N PHE A 35 0.003 5.487 4.916 1.00 74.20 N ATOM 535 CA PHE A 35 1.208 6.266 4.918 1.00 11.44 C ATOM 536 C PHE A 35 0.828 7.567 4.321 1.00 2.21 C ATOM 537 O PHE A 35 -0.254 7.696 3.712 1.00 64.54 O ATOM 538 CB PHE A 35 2.273 5.582 4.029 1.00 21.10 C ATOM 539 CG PHE A 35 1.985 5.487 2.533 1.00 12.01 C ATOM 540 CD1 PHE A 35 0.956 4.703 2.038 1.00 62.11 C ATOM 541 CD2 PHE A 35 2.793 6.148 1.631 1.00 72.31 C ATOM 542 CE1 PHE A 35 0.742 4.591 0.680 1.00 65.34 C ATOM 543 CE2 PHE A 35 2.576 6.043 0.277 1.00 65.23 C ATOM 544 CZ PHE A 35 1.552 5.263 -0.201 1.00 53.11 C ATOM 0 H PHE A 35 -0.490 5.491 4.023 1.00 74.20 H new ATOM 0 HA PHE A 35 1.625 6.375 5.919 1.00 11.44 H new ATOM 0 HB2 PHE A 35 3.213 6.118 4.157 1.00 21.10 H new ATOM 0 HB3 PHE A 35 2.428 4.571 4.407 1.00 21.10 H new ATOM 0 HD1 PHE A 35 0.313 4.172 2.724 1.00 62.11 H new ATOM 0 HD2 PHE A 35 3.608 6.757 1.994 1.00 72.31 H new ATOM 0 HE1 PHE A 35 -0.063 3.974 0.310 1.00 65.34 H new ATOM 0 HE2 PHE A 35 3.213 6.576 -0.413 1.00 65.23 H new ATOM 0 HZ PHE A 35 1.385 5.179 -1.265 1.00 53.11 H new ATOM 554 N ASP A 36 1.677 8.535 4.489 1.00 65.51 N ATOM 555 CA ASP A 36 1.411 9.830 3.950 1.00 10.43 C ATOM 556 C ASP A 36 2.052 9.858 2.594 1.00 43.12 C ATOM 557 O ASP A 36 3.277 9.720 2.482 1.00 34.50 O ATOM 558 CB ASP A 36 1.927 10.937 4.884 1.00 63.20 C ATOM 559 CG ASP A 36 1.743 12.352 4.359 1.00 35.33 C ATOM 560 OD1 ASP A 36 0.640 12.914 4.511 1.00 75.50 O ATOM 561 OD2 ASP A 36 2.722 12.956 3.871 1.00 73.41 O ATOM 0 H ASP A 36 2.559 8.451 4.995 1.00 65.51 H new ATOM 0 HA ASP A 36 0.342 10.020 3.859 1.00 10.43 H new ATOM 0 HB2 ASP A 36 1.416 10.851 5.843 1.00 63.20 H new ATOM 0 HB3 ASP A 36 2.988 10.769 5.072 1.00 63.20 H new ATOM 566 N TYR A 37 1.274 10.019 1.584 1.00 72.35 N ATOM 567 CA TYR A 37 1.734 10.042 0.238 1.00 43.52 C ATOM 568 C TYR A 37 1.519 11.417 -0.239 1.00 5.14 C ATOM 569 O TYR A 37 0.511 12.031 0.101 1.00 13.31 O ATOM 570 CB TYR A 37 0.914 9.051 -0.569 1.00 43.40 C ATOM 571 CG TYR A 37 1.357 8.916 -2.013 1.00 31.14 C ATOM 572 CD1 TYR A 37 2.480 8.174 -2.337 1.00 50.40 C ATOM 573 CD2 TYR A 37 0.664 9.536 -3.045 1.00 33.11 C ATOM 574 CE1 TYR A 37 2.902 8.046 -3.637 1.00 25.43 C ATOM 575 CE2 TYR A 37 1.080 9.414 -4.356 1.00 2.03 C ATOM 576 CZ TYR A 37 2.204 8.665 -4.644 1.00 44.44 C ATOM 577 OH TYR A 37 2.622 8.526 -5.943 1.00 54.01 O ATOM 0 H TYR A 37 0.265 10.143 1.673 1.00 72.35 H new ATOM 0 HA TYR A 37 2.784 9.765 0.144 1.00 43.52 H new ATOM 0 HB2 TYR A 37 0.969 8.074 -0.090 1.00 43.40 H new ATOM 0 HB3 TYR A 37 -0.132 9.358 -0.548 1.00 43.40 H new ATOM 0 HD1 TYR A 37 3.036 7.686 -1.550 1.00 50.40 H new ATOM 0 HD2 TYR A 37 -0.214 10.123 -2.818 1.00 33.11 H new ATOM 0 HE1 TYR A 37 3.780 7.460 -3.867 1.00 25.43 H new ATOM 0 HE2 TYR A 37 0.531 9.900 -5.149 1.00 2.03 H new ATOM 0 HH TYR A 37 2.021 9.024 -6.535 1.00 54.01 H new ATOM 587 N THR A 38 2.429 11.952 -0.979 1.00 71.32 N ATOM 588 CA THR A 38 2.250 13.301 -1.252 1.00 23.12 C ATOM 589 C THR A 38 1.672 13.667 -2.605 1.00 43.30 C ATOM 590 O THR A 38 1.029 14.675 -2.692 1.00 33.20 O ATOM 591 CB THR A 38 3.571 14.003 -1.023 1.00 73.21 C ATOM 592 OG1 THR A 38 4.627 13.147 -1.515 1.00 50.14 O ATOM 593 CG2 THR A 38 3.785 14.264 0.446 1.00 42.10 C ATOM 0 H THR A 38 3.250 11.496 -1.376 1.00 71.32 H new ATOM 0 HA THR A 38 1.470 13.636 -0.568 1.00 23.12 H new ATOM 0 HB THR A 38 3.571 14.959 -1.546 1.00 73.21 H new ATOM 0 HG1 THR A 38 4.878 12.505 -0.819 1.00 50.14 H new ATOM 0 HG21 THR A 38 4.740 14.769 0.590 1.00 42.10 H new ATOM 0 HG22 THR A 38 2.980 14.894 0.825 1.00 42.10 H new ATOM 0 HG23 THR A 38 3.790 13.318 0.987 1.00 42.10 H new ATOM 601 N GLY A 39 1.874 12.956 -3.704 1.00 42.34 N ATOM 602 CA GLY A 39 1.111 13.158 -4.913 1.00 65.12 C ATOM 603 C GLY A 39 1.959 13.579 -6.063 1.00 22.23 C ATOM 604 O GLY A 39 1.459 13.767 -7.172 1.00 54.24 O ATOM 0 H GLY A 39 2.577 12.220 -3.776 1.00 42.34 H new ATOM 0 HA2 GLY A 39 0.591 12.235 -5.169 1.00 65.12 H new ATOM 0 HA3 GLY A 39 0.347 13.915 -4.734 1.00 65.12 H new ATOM 608 N GLN A 40 3.230 13.736 -5.826 1.00 70.42 N ATOM 609 CA GLN A 40 4.183 13.853 -6.871 1.00 1.15 C ATOM 610 C GLN A 40 5.380 13.069 -6.388 1.00 74.11 C ATOM 611 O GLN A 40 5.759 13.260 -5.221 1.00 75.44 O ATOM 612 CB GLN A 40 4.549 15.332 -7.138 1.00 3.41 C ATOM 613 CG GLN A 40 5.600 15.537 -8.242 1.00 53.45 C ATOM 614 CD GLN A 40 5.180 15.037 -9.632 1.00 50.51 C ATOM 615 OE1 GLN A 40 4.393 14.102 -9.779 1.00 23.23 O ATOM 616 NE2 GLN A 40 5.714 15.643 -10.652 1.00 2.22 N ATOM 0 H GLN A 40 3.629 13.786 -4.889 1.00 70.42 H new ATOM 0 HA GLN A 40 3.800 13.473 -7.818 1.00 1.15 H new ATOM 0 HB2 GLN A 40 3.643 15.874 -7.410 1.00 3.41 H new ATOM 0 HB3 GLN A 40 4.920 15.774 -6.213 1.00 3.41 H new ATOM 0 HG2 GLN A 40 5.834 16.600 -8.309 1.00 53.45 H new ATOM 0 HG3 GLN A 40 6.518 15.027 -7.950 1.00 53.45 H new ATOM 0 HE21 GLN A 40 6.363 16.415 -10.504 1.00 2.22 H new ATOM 0 HE22 GLN A 40 5.483 15.346 -11.600 1.00 2.22 H new ATOM 625 N GLY A 41 5.930 12.142 -7.150 1.00 43.53 N ATOM 626 CA GLY A 41 7.191 11.615 -6.697 1.00 2.42 C ATOM 627 C GLY A 41 7.127 10.456 -5.722 1.00 12.12 C ATOM 628 O GLY A 41 7.884 10.454 -4.764 1.00 11.13 O ATOM 0 H GLY A 41 5.555 11.764 -8.020 1.00 43.53 H new ATOM 0 HA2 GLY A 41 7.761 11.296 -7.570 1.00 2.42 H new ATOM 0 HA3 GLY A 41 7.751 12.425 -6.229 1.00 2.42 H new ATOM 632 N GLY A 42 6.247 9.495 -5.910 1.00 3.14 N ATOM 633 CA GLY A 42 6.065 8.443 -4.925 1.00 22.22 C ATOM 634 C GLY A 42 6.449 7.067 -5.423 1.00 30.35 C ATOM 635 O GLY A 42 7.275 6.916 -6.350 1.00 43.34 O ATOM 0 H GLY A 42 5.647 9.418 -6.732 1.00 3.14 H new ATOM 0 HA2 GLY A 42 6.659 8.678 -4.042 1.00 22.22 H new ATOM 0 HA3 GLY A 42 5.021 8.428 -4.612 1.00 22.22 H new ATOM 639 N ASN A 43 5.834 6.068 -4.817 1.00 64.43 N ATOM 640 CA ASN A 43 6.085 4.637 -4.987 1.00 63.50 C ATOM 641 C ASN A 43 4.836 3.997 -5.577 1.00 22.44 C ATOM 642 O ASN A 43 3.756 4.590 -5.614 1.00 53.14 O ATOM 643 CB ASN A 43 6.333 4.027 -3.588 1.00 22.32 C ATOM 644 CG ASN A 43 5.125 4.140 -2.640 1.00 51.34 C ATOM 645 OD1 ASN A 43 4.329 5.071 -2.727 1.00 12.53 O ATOM 646 ND2 ASN A 43 5.011 3.223 -1.721 1.00 62.23 N ATOM 0 H ASN A 43 5.090 6.242 -4.142 1.00 64.43 H new ATOM 0 HA ASN A 43 6.942 4.469 -5.640 1.00 63.50 H new ATOM 0 HB2 ASN A 43 6.597 2.976 -3.702 1.00 22.32 H new ATOM 0 HB3 ASN A 43 7.189 4.523 -3.132 1.00 22.32 H new ATOM 0 HD21 ASN A 43 4.245 3.267 -1.049 1.00 62.23 H new ATOM 0 HD22 ASN A 43 5.688 2.461 -1.674 1.00 62.23 H new ATOM 653 N GLU A 44 5.034 2.781 -6.112 1.00 24.43 N ATOM 654 CA GLU A 44 3.999 1.987 -6.778 1.00 51.13 C ATOM 655 C GLU A 44 3.100 1.270 -5.785 1.00 0.15 C ATOM 656 O GLU A 44 1.978 0.868 -6.123 1.00 40.51 O ATOM 657 CB GLU A 44 4.640 0.958 -7.713 1.00 52.24 C ATOM 658 CG GLU A 44 5.544 1.568 -8.765 1.00 13.22 C ATOM 659 CD GLU A 44 4.840 2.628 -9.565 1.00 34.22 C ATOM 660 OE1 GLU A 44 4.043 2.286 -10.456 1.00 70.34 O ATOM 661 OE2 GLU A 44 5.079 3.831 -9.309 1.00 74.22 O ATOM 0 H GLU A 44 5.941 2.315 -6.091 1.00 24.43 H new ATOM 0 HA GLU A 44 3.384 2.681 -7.351 1.00 51.13 H new ATOM 0 HB2 GLU A 44 5.217 0.250 -7.118 1.00 52.24 H new ATOM 0 HB3 GLU A 44 3.852 0.391 -8.209 1.00 52.24 H new ATOM 0 HG2 GLU A 44 6.421 2.000 -8.283 1.00 13.22 H new ATOM 0 HG3 GLU A 44 5.901 0.785 -9.435 1.00 13.22 H new ATOM 668 N ASN A 45 3.617 1.040 -4.582 1.00 1.15 N ATOM 669 CA ASN A 45 2.861 0.438 -3.476 1.00 54.25 C ATOM 670 C ASN A 45 2.032 1.576 -2.933 1.00 63.11 C ATOM 671 O ASN A 45 2.361 2.246 -1.960 1.00 73.23 O ATOM 672 CB ASN A 45 3.837 -0.178 -2.455 1.00 41.33 C ATOM 673 CG ASN A 45 3.201 -0.857 -1.245 1.00 24.13 C ATOM 674 OD1 ASN A 45 2.031 -1.255 -1.251 1.00 61.41 O ATOM 675 ND2 ASN A 45 4.008 -1.077 -0.226 1.00 22.23 N ATOM 0 H ASN A 45 4.582 1.267 -4.340 1.00 1.15 H new ATOM 0 HA ASN A 45 2.213 -0.389 -3.767 1.00 54.25 H new ATOM 0 HB2 ASN A 45 4.458 -0.909 -2.972 1.00 41.33 H new ATOM 0 HB3 ASN A 45 4.501 0.609 -2.097 1.00 41.33 H new ATOM 0 HD21 ASN A 45 3.672 -1.589 0.589 1.00 22.23 H new ATOM 0 HD22 ASN A 45 4.968 -0.735 -0.253 1.00 22.23 H new ATOM 682 N ASN A 46 0.947 1.736 -3.611 1.00 13.05 N ATOM 683 CA ASN A 46 0.057 2.823 -3.405 1.00 4.23 C ATOM 684 C ASN A 46 -1.352 2.337 -3.564 1.00 4.35 C ATOM 685 O ASN A 46 -1.764 1.966 -4.681 1.00 11.20 O ATOM 686 CB ASN A 46 0.375 3.901 -4.450 1.00 24.22 C ATOM 687 CG ASN A 46 -0.425 5.181 -4.315 1.00 53.32 C ATOM 688 OD1 ASN A 46 -1.550 5.206 -3.814 1.00 73.24 O ATOM 689 ND2 ASN A 46 0.134 6.250 -4.795 1.00 20.04 N ATOM 0 H ASN A 46 0.648 1.094 -4.345 1.00 13.05 H new ATOM 0 HA ASN A 46 0.171 3.239 -2.404 1.00 4.23 H new ATOM 0 HB2 ASN A 46 1.435 4.145 -4.387 1.00 24.22 H new ATOM 0 HB3 ASN A 46 0.202 3.485 -5.443 1.00 24.22 H new ATOM 0 HD21 ASN A 46 -0.360 7.142 -4.763 1.00 20.04 H new ATOM 0 HD22 ASN A 46 1.067 6.198 -5.204 1.00 20.04 H new ATOM 696 N PHE A 47 -2.077 2.291 -2.508 1.00 32.42 N ATOM 697 CA PHE A 47 -3.443 1.927 -2.588 1.00 4.41 C ATOM 698 C PHE A 47 -4.288 3.089 -2.122 1.00 12.41 C ATOM 699 O PHE A 47 -3.896 3.835 -1.228 1.00 14.34 O ATOM 700 CB PHE A 47 -3.698 0.669 -1.754 1.00 54.22 C ATOM 701 CG PHE A 47 -2.900 -0.513 -2.233 1.00 71.43 C ATOM 702 CD1 PHE A 47 -3.318 -1.246 -3.324 1.00 33.34 C ATOM 703 CD2 PHE A 47 -1.723 -0.879 -1.596 1.00 63.13 C ATOM 704 CE1 PHE A 47 -2.584 -2.319 -3.773 1.00 43.42 C ATOM 705 CE2 PHE A 47 -0.986 -1.953 -2.039 1.00 25.33 C ATOM 706 CZ PHE A 47 -1.416 -2.674 -3.130 1.00 30.45 C ATOM 0 H PHE A 47 -1.743 2.503 -1.568 1.00 32.42 H new ATOM 0 HA PHE A 47 -3.713 1.695 -3.618 1.00 4.41 H new ATOM 0 HB2 PHE A 47 -3.451 0.872 -0.712 1.00 54.22 H new ATOM 0 HB3 PHE A 47 -4.760 0.424 -1.788 1.00 54.22 H new ATOM 0 HD1 PHE A 47 -4.232 -0.974 -3.831 1.00 33.34 H new ATOM 0 HD2 PHE A 47 -1.381 -0.314 -0.742 1.00 63.13 H new ATOM 0 HE1 PHE A 47 -2.922 -2.884 -4.629 1.00 43.42 H new ATOM 0 HE2 PHE A 47 -0.073 -2.230 -1.532 1.00 25.33 H new ATOM 0 HZ PHE A 47 -0.840 -3.517 -3.482 1.00 30.45 H new ATOM 716 N ARG A 48 -5.400 3.260 -2.745 1.00 0.44 N ATOM 717 CA ARG A 48 -6.347 4.285 -2.389 1.00 4.40 C ATOM 718 C ARG A 48 -7.474 3.683 -1.548 1.00 52.01 C ATOM 719 O ARG A 48 -8.211 4.396 -0.870 1.00 22.22 O ATOM 720 CB ARG A 48 -6.973 4.914 -3.654 1.00 23.24 C ATOM 721 CG ARG A 48 -7.924 6.089 -3.349 1.00 10.53 C ATOM 722 CD ARG A 48 -7.203 7.433 -3.176 1.00 64.31 C ATOM 723 NE ARG A 48 -6.945 8.064 -4.476 1.00 64.12 N ATOM 724 CZ ARG A 48 -6.983 9.383 -4.697 1.00 52.00 C ATOM 725 NH1 ARG A 48 -7.216 10.213 -3.689 1.00 4.11 N ATOM 726 NH2 ARG A 48 -6.807 9.861 -5.930 1.00 0.04 N ATOM 0 H ARG A 48 -5.693 2.685 -3.535 1.00 0.44 H new ATOM 0 HA ARG A 48 -5.816 5.051 -1.823 1.00 4.40 H new ATOM 0 HB2 ARG A 48 -6.175 5.263 -4.310 1.00 23.24 H new ATOM 0 HB3 ARG A 48 -7.521 4.146 -4.200 1.00 23.24 H new ATOM 0 HG2 ARG A 48 -8.650 6.177 -4.157 1.00 10.53 H new ATOM 0 HG3 ARG A 48 -8.483 5.867 -2.440 1.00 10.53 H new ATOM 0 HD2 ARG A 48 -7.808 8.097 -2.559 1.00 64.31 H new ATOM 0 HD3 ARG A 48 -6.261 7.279 -2.649 1.00 64.31 H new ATOM 0 HE ARG A 48 -6.722 7.456 -5.264 1.00 64.12 H new ATOM 0 HH11 ARG A 48 -7.365 9.845 -2.749 1.00 4.11 H new ATOM 0 HH12 ARG A 48 -7.246 11.219 -3.853 1.00 4.11 H new ATOM 0 HH21 ARG A 48 -6.643 9.220 -6.707 1.00 0.04 H new ATOM 0 HH22 ARG A 48 -6.836 10.867 -6.096 1.00 0.04 H new ATOM 740 N ARG A 49 -7.573 2.360 -1.547 1.00 65.33 N ATOM 741 CA ARG A 49 -8.694 1.722 -0.891 1.00 41.43 C ATOM 742 C ARG A 49 -8.201 0.567 -0.013 1.00 13.24 C ATOM 743 O ARG A 49 -7.342 -0.229 -0.427 1.00 0.03 O ATOM 744 CB ARG A 49 -9.686 1.231 -1.972 1.00 55.21 C ATOM 745 CG ARG A 49 -10.985 0.634 -1.452 1.00 72.22 C ATOM 746 CD ARG A 49 -11.935 0.307 -2.594 1.00 33.12 C ATOM 747 NE ARG A 49 -13.245 -0.175 -2.122 1.00 73.24 N ATOM 748 CZ ARG A 49 -14.433 0.198 -2.627 1.00 51.23 C ATOM 749 NH1 ARG A 49 -14.493 1.039 -3.657 1.00 14.31 N ATOM 750 NH2 ARG A 49 -15.551 -0.299 -2.114 1.00 23.42 N ATOM 0 H ARG A 49 -6.905 1.725 -1.984 1.00 65.33 H new ATOM 0 HA ARG A 49 -9.206 2.431 -0.240 1.00 41.43 H new ATOM 0 HB2 ARG A 49 -9.929 2.070 -2.624 1.00 55.21 H new ATOM 0 HB3 ARG A 49 -9.184 0.484 -2.587 1.00 55.21 H new ATOM 0 HG2 ARG A 49 -10.771 -0.271 -0.883 1.00 72.22 H new ATOM 0 HG3 ARG A 49 -11.462 1.335 -0.768 1.00 72.22 H new ATOM 0 HD2 ARG A 49 -12.079 1.196 -3.208 1.00 33.12 H new ATOM 0 HD3 ARG A 49 -11.482 -0.451 -3.233 1.00 33.12 H new ATOM 0 HE ARG A 49 -13.250 -0.844 -1.352 1.00 73.24 H new ATOM 0 HH11 ARG A 49 -13.634 1.404 -4.068 1.00 14.31 H new ATOM 0 HH12 ARG A 49 -15.398 1.318 -4.036 1.00 14.31 H new ATOM 0 HH21 ARG A 49 -15.506 -0.961 -1.340 1.00 23.42 H new ATOM 0 HH22 ARG A 49 -16.455 -0.019 -2.494 1.00 23.42 H new ATOM 764 N THR A 50 -8.748 0.505 1.188 1.00 44.45 N ATOM 765 CA THR A 50 -8.348 -0.421 2.238 1.00 63.33 C ATOM 766 C THR A 50 -8.585 -1.921 1.860 1.00 62.14 C ATOM 767 O THR A 50 -7.903 -2.812 2.358 1.00 11.32 O ATOM 768 CB THR A 50 -9.122 -0.052 3.521 1.00 21.13 C ATOM 769 OG1 THR A 50 -9.141 1.390 3.638 1.00 45.52 O ATOM 770 CG2 THR A 50 -8.444 -0.626 4.754 1.00 30.32 C ATOM 0 H THR A 50 -9.511 1.120 1.471 1.00 44.45 H new ATOM 0 HA THR A 50 -7.273 -0.324 2.390 1.00 63.33 H new ATOM 0 HB THR A 50 -10.130 -0.462 3.455 1.00 21.13 H new ATOM 0 HG1 THR A 50 -9.631 1.646 4.447 1.00 45.52 H new ATOM 0 HG21 THR A 50 -9.011 -0.350 5.643 1.00 30.32 H new ATOM 0 HG22 THR A 50 -8.401 -1.712 4.673 1.00 30.32 H new ATOM 0 HG23 THR A 50 -7.432 -0.228 4.831 1.00 30.32 H new ATOM 778 N TYR A 51 -9.561 -2.196 1.016 1.00 34.03 N ATOM 779 CA TYR A 51 -9.772 -3.577 0.553 1.00 73.53 C ATOM 780 C TYR A 51 -8.755 -3.936 -0.551 1.00 34.24 C ATOM 781 O TYR A 51 -8.250 -5.030 -0.597 1.00 5.33 O ATOM 782 CB TYR A 51 -11.219 -3.775 0.067 1.00 24.33 C ATOM 783 CG TYR A 51 -11.494 -5.148 -0.508 1.00 24.54 C ATOM 784 CD1 TYR A 51 -11.485 -6.276 0.298 1.00 53.55 C ATOM 785 CD2 TYR A 51 -11.736 -5.314 -1.867 1.00 64.54 C ATOM 786 CE1 TYR A 51 -11.708 -7.530 -0.229 1.00 70.33 C ATOM 787 CE2 TYR A 51 -11.956 -6.563 -2.401 1.00 2.22 C ATOM 788 CZ TYR A 51 -11.941 -7.669 -1.578 1.00 31.13 C ATOM 789 OH TYR A 51 -12.146 -8.920 -2.110 1.00 71.01 O ATOM 0 H TYR A 51 -10.212 -1.508 0.638 1.00 34.03 H new ATOM 0 HA TYR A 51 -9.611 -4.253 1.393 1.00 73.53 H new ATOM 0 HB2 TYR A 51 -11.899 -3.599 0.901 1.00 24.33 H new ATOM 0 HB3 TYR A 51 -11.443 -3.024 -0.690 1.00 24.33 H new ATOM 0 HD1 TYR A 51 -11.300 -6.170 1.357 1.00 53.55 H new ATOM 0 HD2 TYR A 51 -11.752 -4.449 -2.514 1.00 64.54 H new ATOM 0 HE1 TYR A 51 -11.700 -8.398 0.413 1.00 70.33 H new ATOM 0 HE2 TYR A 51 -12.139 -6.676 -3.459 1.00 2.22 H new ATOM 0 HH TYR A 51 -12.297 -8.844 -3.075 1.00 71.01 H new ATOM 799 N ASP A 52 -8.527 -2.966 -1.413 1.00 25.10 N ATOM 800 CA ASP A 52 -7.557 -3.225 -2.538 1.00 41.40 C ATOM 801 C ASP A 52 -6.177 -3.696 -2.027 1.00 65.51 C ATOM 802 O ASP A 52 -5.637 -4.693 -2.514 1.00 21.35 O ATOM 803 CB ASP A 52 -7.400 -2.033 -3.494 1.00 52.23 C ATOM 804 CG ASP A 52 -8.550 -1.887 -4.461 1.00 44.13 C ATOM 805 OD1 ASP A 52 -8.557 -2.565 -5.502 1.00 74.54 O ATOM 806 OD2 ASP A 52 -9.473 -1.084 -4.208 1.00 20.11 O ATOM 0 H ASP A 52 -8.952 -2.039 -1.392 1.00 25.10 H new ATOM 0 HA ASP A 52 -8.002 -4.038 -3.112 1.00 41.40 H new ATOM 0 HB2 ASP A 52 -7.307 -1.117 -2.910 1.00 52.23 H new ATOM 0 HB3 ASP A 52 -6.474 -2.147 -4.057 1.00 52.23 H new ATOM 811 N CYS A 53 -5.669 -2.980 -1.037 1.00 24.23 N ATOM 812 CA CYS A 53 -4.377 -3.411 -0.442 1.00 4.55 C ATOM 813 C CYS A 53 -4.451 -4.850 0.143 1.00 3.21 C ATOM 814 O CYS A 53 -3.621 -5.726 -0.138 1.00 43.23 O ATOM 815 CB CYS A 53 -3.914 -2.419 0.659 1.00 41.23 C ATOM 816 SG CYS A 53 -5.061 -2.146 2.047 1.00 2.41 S ATOM 0 H CYS A 53 -6.088 -2.142 -0.634 1.00 24.23 H new ATOM 0 HA CYS A 53 -3.646 -3.415 -1.251 1.00 4.55 H new ATOM 0 HB2 CYS A 53 -2.968 -2.778 1.065 1.00 41.23 H new ATOM 0 HB3 CYS A 53 -3.714 -1.457 0.188 1.00 41.23 H new ATOM 821 N GLN A 54 -5.499 -5.042 0.917 1.00 62.25 N ATOM 822 CA GLN A 54 -5.772 -6.290 1.614 1.00 4.43 C ATOM 823 C GLN A 54 -6.025 -7.488 0.703 1.00 25.34 C ATOM 824 O GLN A 54 -5.484 -8.550 0.887 1.00 22.24 O ATOM 825 CB GLN A 54 -6.803 -6.124 2.716 1.00 70.51 C ATOM 826 CG GLN A 54 -7.135 -7.385 3.481 1.00 5.02 C ATOM 827 CD GLN A 54 -7.962 -7.106 4.716 1.00 43.44 C ATOM 828 OE1 GLN A 54 -9.192 -7.105 4.678 1.00 52.53 O ATOM 829 NE2 GLN A 54 -7.299 -6.855 5.815 1.00 64.02 N ATOM 0 H GLN A 54 -6.202 -4.322 1.085 1.00 62.25 H new ATOM 0 HA GLN A 54 -4.837 -6.549 2.112 1.00 4.43 H new ATOM 0 HB2 GLN A 54 -6.441 -5.375 3.421 1.00 70.51 H new ATOM 0 HB3 GLN A 54 -7.721 -5.732 2.277 1.00 70.51 H new ATOM 0 HG2 GLN A 54 -7.678 -8.070 2.830 1.00 5.02 H new ATOM 0 HG3 GLN A 54 -6.211 -7.886 3.771 1.00 5.02 H new ATOM 0 HE21 GLN A 54 -6.279 -6.865 5.809 1.00 64.02 H new ATOM 0 HE22 GLN A 54 -7.802 -6.650 6.678 1.00 64.02 H new ATOM 838 N ARG A 55 -6.795 -7.252 -0.319 1.00 35.05 N ATOM 839 CA ARG A 55 -7.114 -8.268 -1.320 1.00 52.42 C ATOM 840 C ARG A 55 -5.832 -8.604 -2.031 1.00 23.53 C ATOM 841 O ARG A 55 -5.493 -9.792 -2.035 1.00 73.41 O ATOM 842 CB ARG A 55 -8.113 -7.693 -2.306 1.00 14.34 C ATOM 843 CG ARG A 55 -8.604 -8.632 -3.383 1.00 53.35 C ATOM 844 CD ARG A 55 -9.447 -7.854 -4.359 1.00 74.13 C ATOM 845 NE ARG A 55 -10.166 -8.682 -5.318 1.00 40.34 N ATOM 846 CZ ARG A 55 -10.983 -8.189 -6.252 1.00 52.52 C ATOM 847 NH1 ARG A 55 -11.058 -6.872 -6.445 1.00 62.13 N ATOM 848 NH2 ARG A 55 -11.709 -9.004 -6.987 1.00 71.50 N ATOM 0 H ARG A 55 -7.230 -6.347 -0.496 1.00 35.05 H new ATOM 0 HA ARG A 55 -7.545 -9.158 -0.862 1.00 52.42 H new ATOM 0 HB2 ARG A 55 -8.976 -7.331 -1.747 1.00 14.34 H new ATOM 0 HB3 ARG A 55 -7.659 -6.827 -2.788 1.00 14.34 H new ATOM 0 HG2 ARG A 55 -7.760 -9.092 -3.897 1.00 53.35 H new ATOM 0 HG3 ARG A 55 -9.187 -9.440 -2.942 1.00 53.35 H new ATOM 0 HD2 ARG A 55 -10.167 -7.254 -3.803 1.00 74.13 H new ATOM 0 HD3 ARG A 55 -8.806 -7.160 -4.903 1.00 74.13 H new ATOM 0 HE ARG A 55 -10.038 -9.693 -5.274 1.00 40.34 H new ATOM 0 HH11 ARG A 55 -10.491 -6.241 -5.879 1.00 62.13 H new ATOM 0 HH12 ARG A 55 -11.682 -6.496 -7.159 1.00 62.13 H new ATOM 0 HH21 ARG A 55 -11.648 -10.012 -6.843 1.00 71.50 H new ATOM 0 HH22 ARG A 55 -12.333 -8.628 -7.701 1.00 71.50 H new ATOM 862 N THR A 56 -5.072 -7.698 -2.584 1.00 31.21 N ATOM 863 CA THR A 56 -3.959 -8.158 -3.350 1.00 2.55 C ATOM 864 C THR A 56 -2.810 -8.702 -2.492 1.00 24.03 C ATOM 865 O THR A 56 -2.185 -9.704 -2.872 1.00 53.50 O ATOM 866 CB THR A 56 -3.470 -7.120 -4.411 1.00 52.10 C ATOM 867 OG1 THR A 56 -2.449 -7.689 -5.257 1.00 52.01 O ATOM 868 CG2 THR A 56 -2.921 -5.870 -3.756 1.00 13.43 C ATOM 0 H THR A 56 -5.196 -6.687 -2.522 1.00 31.21 H new ATOM 0 HA THR A 56 -4.340 -9.010 -3.913 1.00 2.55 H new ATOM 0 HB THR A 56 -4.338 -6.853 -5.013 1.00 52.10 H new ATOM 0 HG1 THR A 56 -2.159 -7.022 -5.914 1.00 52.01 H new ATOM 0 HG21 THR A 56 -2.591 -5.171 -4.525 1.00 13.43 H new ATOM 0 HG22 THR A 56 -3.700 -5.404 -3.152 1.00 13.43 H new ATOM 0 HG23 THR A 56 -2.077 -6.134 -3.119 1.00 13.43 H new ATOM 876 N CYS A 57 -2.544 -8.114 -1.333 1.00 11.44 N ATOM 877 CA CYS A 57 -1.401 -8.491 -0.543 1.00 71.43 C ATOM 878 C CYS A 57 -1.683 -9.476 0.617 1.00 11.52 C ATOM 879 O CYS A 57 -0.761 -10.131 1.101 1.00 41.12 O ATOM 880 CB CYS A 57 -0.648 -7.270 -0.067 1.00 24.13 C ATOM 881 SG CYS A 57 -0.173 -6.098 -1.389 1.00 64.35 S ATOM 0 H CYS A 57 -3.113 -7.372 -0.926 1.00 11.44 H new ATOM 0 HA CYS A 57 -0.770 -9.063 -1.224 1.00 71.43 H new ATOM 0 HB2 CYS A 57 -1.263 -6.743 0.663 1.00 24.13 H new ATOM 0 HB3 CYS A 57 0.254 -7.596 0.452 1.00 24.13 H new ATOM 886 N LEU A 58 -2.943 -9.596 1.061 1.00 62.31 N ATOM 887 CA LEU A 58 -3.244 -10.456 2.214 1.00 41.41 C ATOM 888 C LEU A 58 -3.844 -11.788 1.796 1.00 40.20 C ATOM 889 O LEU A 58 -3.709 -12.797 2.506 1.00 2.11 O ATOM 890 CB LEU A 58 -4.158 -9.759 3.246 1.00 71.42 C ATOM 891 CG LEU A 58 -4.418 -10.541 4.544 1.00 64.50 C ATOM 892 CD1 LEU A 58 -3.133 -10.716 5.336 1.00 2.13 C ATOM 893 CD2 LEU A 58 -5.474 -9.861 5.387 1.00 60.22 C ATOM 0 H LEU A 58 -3.749 -9.123 0.653 1.00 62.31 H new ATOM 0 HA LEU A 58 -2.285 -10.652 2.694 1.00 41.41 H new ATOM 0 HB2 LEU A 58 -3.714 -8.798 3.506 1.00 71.42 H new ATOM 0 HB3 LEU A 58 -5.117 -9.550 2.772 1.00 71.42 H new ATOM 0 HG LEU A 58 -4.789 -11.529 4.270 1.00 64.50 H new ATOM 0 HD11 LEU A 58 -3.342 -11.272 6.250 1.00 2.13 H new ATOM 0 HD12 LEU A 58 -2.407 -11.264 4.735 1.00 2.13 H new ATOM 0 HD13 LEU A 58 -2.727 -9.737 5.591 1.00 2.13 H new ATOM 0 HD21 LEU A 58 -5.638 -10.436 6.299 1.00 60.22 H new ATOM 0 HD22 LEU A 58 -5.141 -8.856 5.646 1.00 60.22 H new ATOM 0 HD23 LEU A 58 -6.406 -9.801 4.824 1.00 60.22 H new ATOM 905 N TYR A 59 -4.470 -11.817 0.642 1.00 1.34 N ATOM 906 CA TYR A 59 -5.115 -13.020 0.178 1.00 53.14 C ATOM 907 C TYR A 59 -4.192 -13.766 -0.734 1.00 10.13 C ATOM 908 O TYR A 59 -4.309 -13.682 -1.964 1.00 24.22 O ATOM 909 CB TYR A 59 -6.462 -12.720 -0.505 1.00 11.10 C ATOM 910 CG TYR A 59 -7.520 -12.175 0.430 1.00 44.31 C ATOM 911 CD1 TYR A 59 -7.526 -10.852 0.830 1.00 44.21 C ATOM 912 CD2 TYR A 59 -8.508 -13.005 0.926 1.00 71.51 C ATOM 913 CE1 TYR A 59 -8.485 -10.370 1.693 1.00 32.44 C ATOM 914 CE2 TYR A 59 -9.468 -12.536 1.789 1.00 1.35 C ATOM 915 CZ TYR A 59 -9.454 -11.220 2.169 1.00 14.20 C ATOM 916 OH TYR A 59 -10.407 -10.757 3.046 1.00 41.42 O ATOM 0 H TYR A 59 -4.545 -11.021 0.009 1.00 1.34 H new ATOM 0 HA TYR A 59 -5.338 -13.647 1.041 1.00 53.14 H new ATOM 0 HB2 TYR A 59 -6.298 -12.002 -1.309 1.00 11.10 H new ATOM 0 HB3 TYR A 59 -6.835 -13.635 -0.966 1.00 11.10 H new ATOM 0 HD1 TYR A 59 -6.764 -10.183 0.459 1.00 44.21 H new ATOM 0 HD2 TYR A 59 -8.525 -14.043 0.629 1.00 71.51 H new ATOM 0 HE1 TYR A 59 -8.475 -9.333 1.993 1.00 32.44 H new ATOM 0 HE2 TYR A 59 -10.230 -13.202 2.166 1.00 1.35 H new ATOM 0 HH TYR A 59 -11.016 -11.487 3.282 1.00 41.42 H new ATOM 926 N THR A 60 -3.248 -14.429 -0.150 1.00 51.21 N ATOM 927 CA THR A 60 -2.213 -15.067 -0.863 1.00 23.32 C ATOM 928 C THR A 60 -1.798 -16.293 -0.058 1.00 53.32 C ATOM 929 O THR A 60 -1.697 -17.397 -0.634 1.00 50.21 O ATOM 930 CB THR A 60 -1.019 -14.082 -1.122 1.00 54.21 C ATOM 931 OG1 THR A 60 0.013 -14.703 -1.892 1.00 50.20 O ATOM 932 CG2 THR A 60 -0.440 -13.525 0.179 1.00 52.15 C ATOM 933 OXT THR A 60 -1.731 -16.195 1.186 1.00 0.00 O ATOM 0 H THR A 60 -3.182 -14.539 0.862 1.00 51.21 H new ATOM 0 HA THR A 60 -2.552 -15.381 -1.850 1.00 23.32 H new ATOM 0 HB THR A 60 -1.425 -13.247 -1.693 1.00 54.21 H new ATOM 0 HG1 THR A 60 0.742 -14.064 -2.038 1.00 50.20 H new ATOM 0 HG21 THR A 60 0.384 -12.848 -0.050 1.00 52.15 H new ATOM 0 HG22 THR A 60 -1.216 -12.983 0.720 1.00 52.15 H new ATOM 0 HG23 THR A 60 -0.074 -14.346 0.796 1.00 52.15 H new