USER MOD reduce.3.24.130724 H: found=0, std=0, add=265, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 265 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 28 SER OG : rot 67:sc= 0.205 USER MOD Set 1.2: A 30 HIS : no HE2:sc= -4.35! C(o=-4.1!,f=-4.4!) USER MOD Single : A 6 THR OG1 : rot 17:sc= 0.703 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 CYS SG : rot -47:sc= -0.276 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.121 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.107 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= -0.79 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.0366 USER MOD Single : A 36 SER OG : rot 33:sc= 0.205 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 66 N THR A 6 -9.638 -2.924 -1.075 1.00 0.00 N ATOM 67 CA THR A 6 -8.793 -3.292 -2.206 1.00 0.00 C ATOM 68 C THR A 6 -8.072 -2.072 -2.773 1.00 0.00 C ATOM 69 O THR A 6 -8.472 -0.934 -2.530 1.00 0.00 O ATOM 70 CB THR A 6 -9.630 -3.958 -3.300 1.00 0.00 C ATOM 71 OG1 THR A 6 -10.854 -4.438 -2.773 1.00 0.00 O ATOM 72 CG2 THR A 6 -8.928 -5.123 -3.964 1.00 0.00 C ATOM 0 HA THR A 6 -8.043 -3.998 -1.849 1.00 0.00 H new ATOM 0 HB THR A 6 -9.799 -3.182 -4.047 1.00 0.00 H new ATOM 0 HG1 THR A 6 -11.025 -4.015 -1.906 1.00 0.00 H new ATOM 0 HG21 THR A 6 -9.576 -5.550 -4.729 1.00 0.00 H new ATOM 0 HG22 THR A 6 -8.003 -4.776 -4.424 1.00 0.00 H new ATOM 0 HG23 THR A 6 -8.699 -5.883 -3.217 1.00 0.00 H new ATOM 80 N GLY A 7 -7.008 -2.321 -3.529 1.00 0.00 N ATOM 81 CA GLY A 7 -6.247 -1.236 -4.120 1.00 0.00 C ATOM 82 C GLY A 7 -4.778 -1.582 -4.284 1.00 0.00 C ATOM 83 O GLY A 7 -4.416 -2.758 -4.310 1.00 0.00 O ATOM 0 H GLY A 7 -6.659 -3.255 -3.743 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.670 -0.987 -5.093 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.341 -0.348 -3.495 1.00 0.00 H new ATOM 87 N PRO A 8 -3.901 -0.571 -4.399 1.00 0.00 N ATOM 88 CA PRO A 8 -2.461 -0.790 -4.561 1.00 0.00 C ATOM 89 C PRO A 8 -1.795 -1.259 -3.270 1.00 0.00 C ATOM 90 O PRO A 8 -0.743 -1.897 -3.300 1.00 0.00 O ATOM 91 CB PRO A 8 -1.940 0.590 -4.965 1.00 0.00 C ATOM 92 CG PRO A 8 -2.901 1.547 -4.351 1.00 0.00 C ATOM 93 CD PRO A 8 -4.243 0.865 -4.380 1.00 0.00 C ATOM 0 HA PRO A 8 -2.245 -1.572 -5.288 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -0.927 0.755 -4.598 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -1.908 0.700 -6.049 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -2.610 1.791 -3.329 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -2.928 2.484 -4.907 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -4.843 1.123 -3.507 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -4.820 1.152 -5.259 1.00 0.00 H new ATOM 101 N CYS A 9 -2.416 -0.941 -2.137 1.00 0.00 N ATOM 102 CA CYS A 9 -1.884 -1.332 -0.836 1.00 0.00 C ATOM 103 C CYS A 9 -2.557 -2.606 -0.335 1.00 0.00 C ATOM 104 O CYS A 9 -1.933 -3.429 0.334 1.00 0.00 O ATOM 105 CB CYS A 9 -2.078 -0.203 0.180 1.00 0.00 C ATOM 106 SG CYS A 9 -0.551 0.699 0.593 1.00 0.00 S ATOM 0 H CYS A 9 -3.288 -0.414 -2.094 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.818 -1.527 -0.951 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.809 0.503 -0.214 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.499 -0.621 1.095 1.00 0.00 H new ATOM 111 N CYS A 10 -3.835 -2.761 -0.664 1.00 0.00 N ATOM 112 CA CYS A 10 -4.595 -3.934 -0.249 1.00 0.00 C ATOM 113 C CYS A 10 -4.691 -4.947 -1.386 1.00 0.00 C ATOM 114 O CYS A 10 -4.523 -4.599 -2.555 1.00 0.00 O ATOM 115 CB CYS A 10 -5.999 -3.529 0.205 1.00 0.00 C ATOM 116 SG CYS A 10 -6.058 -1.983 1.169 1.00 0.00 S ATOM 0 H CYS A 10 -4.366 -2.089 -1.217 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.071 -4.396 0.587 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -6.635 -3.420 -0.673 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -6.420 -4.335 0.806 1.00 0.00 H new ATOM 121 N ARG A 11 -4.964 -6.199 -1.037 1.00 0.00 N ATOM 122 CA ARG A 11 -5.084 -7.261 -2.030 1.00 0.00 C ATOM 123 C ARG A 11 -5.529 -8.566 -1.378 1.00 0.00 C ATOM 124 O ARG A 11 -6.384 -9.278 -1.905 1.00 0.00 O ATOM 125 CB ARG A 11 -3.751 -7.464 -2.754 1.00 0.00 C ATOM 126 CG ARG A 11 -3.723 -6.870 -4.154 1.00 0.00 C ATOM 127 CD ARG A 11 -2.365 -6.267 -4.477 1.00 0.00 C ATOM 128 NE ARG A 11 -1.368 -7.292 -4.776 1.00 0.00 N ATOM 129 CZ ARG A 11 -0.226 -7.051 -5.416 1.00 0.00 C ATOM 130 NH1 ARG A 11 0.067 -5.823 -5.826 1.00 0.00 N ATOM 131 NH2 ARG A 11 0.626 -8.041 -5.648 1.00 0.00 N ATOM 0 H ARG A 11 -5.106 -6.504 -0.074 1.00 0.00 H new ATOM 0 HA ARG A 11 -5.840 -6.963 -2.756 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.953 -7.016 -2.162 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.540 -8.532 -2.817 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -3.961 -7.644 -4.884 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -4.493 -6.103 -4.240 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -2.460 -5.595 -5.330 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -2.025 -5.666 -3.633 1.00 0.00 H new ATOM 0 HE ARG A 11 -1.558 -8.248 -4.477 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -0.584 -5.058 -5.651 1.00 0.00 H new ATOM 0 HH12 ARG A 11 0.944 -5.644 -6.316 1.00 0.00 H new ATOM 0 HH21 ARG A 11 0.406 -8.987 -5.336 1.00 0.00 H new ATOM 0 HH22 ARG A 11 1.501 -7.856 -6.138 1.00 0.00 H new ATOM 145 N GLN A 12 -4.942 -8.872 -0.226 1.00 0.00 N ATOM 146 CA GLN A 12 -5.275 -10.090 0.506 1.00 0.00 C ATOM 147 C GLN A 12 -6.347 -9.825 1.560 1.00 0.00 C ATOM 148 O GLN A 12 -6.560 -10.640 2.457 1.00 0.00 O ATOM 149 CB GLN A 12 -4.026 -10.648 1.180 1.00 0.00 C ATOM 150 CG GLN A 12 -3.135 -11.450 0.247 1.00 0.00 C ATOM 151 CD GLN A 12 -2.370 -12.544 0.968 1.00 0.00 C ATOM 152 OE1 GLN A 12 -2.948 -13.545 1.392 1.00 0.00 O ATOM 153 NE2 GLN A 12 -1.064 -12.356 1.111 1.00 0.00 N ATOM 0 H GLN A 12 -4.232 -8.293 0.222 1.00 0.00 H new ATOM 0 HA GLN A 12 -5.665 -10.816 -0.207 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -3.450 -9.822 1.598 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -4.327 -11.281 2.015 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -3.745 -11.896 -0.538 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -2.428 -10.779 -0.241 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -0.627 -11.511 0.743 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -0.497 -13.057 1.588 1.00 0.00 H new ATOM 162 N CYS A 13 -7.008 -8.677 1.448 1.00 0.00 N ATOM 163 CA CYS A 13 -8.056 -8.284 2.389 1.00 0.00 C ATOM 164 C CYS A 13 -7.449 -7.789 3.698 1.00 0.00 C ATOM 165 O CYS A 13 -8.075 -7.872 4.755 1.00 0.00 O ATOM 166 CB CYS A 13 -9.016 -9.447 2.663 1.00 0.00 C ATOM 167 SG CYS A 13 -10.515 -8.969 3.582 1.00 0.00 S ATOM 0 H CYS A 13 -6.835 -7.996 0.709 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.621 -7.471 1.934 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -9.311 -9.893 1.713 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -8.487 -10.216 3.225 1.00 0.00 H new ATOM 0 HG CYS A 13 -10.184 -8.223 4.594 1.00 0.00 H new ATOM 172 N LYS A 14 -6.228 -7.269 3.619 1.00 0.00 N ATOM 173 CA LYS A 14 -5.538 -6.755 4.792 1.00 0.00 C ATOM 174 C LYS A 14 -4.466 -5.756 4.379 1.00 0.00 C ATOM 175 O LYS A 14 -3.416 -6.140 3.864 1.00 0.00 O ATOM 176 CB LYS A 14 -4.909 -7.903 5.587 1.00 0.00 C ATOM 177 CG LYS A 14 -5.760 -8.371 6.756 1.00 0.00 C ATOM 178 CD LYS A 14 -5.302 -7.747 8.064 1.00 0.00 C ATOM 179 CE LYS A 14 -6.476 -7.463 8.987 1.00 0.00 C ATOM 180 NZ LYS A 14 -6.725 -8.588 9.931 1.00 0.00 N ATOM 0 H LYS A 14 -5.697 -7.193 2.752 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.265 -6.248 5.426 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.733 -8.744 4.917 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.936 -7.584 5.961 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -6.803 -8.113 6.574 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.709 -9.457 6.832 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.600 -8.416 8.562 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.767 -6.820 7.858 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -6.281 -6.551 9.552 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -7.371 -7.284 8.391 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -7.533 -8.355 10.543 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -6.936 -9.453 9.393 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.880 -8.743 10.517 1.00 0.00 H new ATOM 194 N LEU A 15 -4.743 -4.471 4.601 1.00 0.00 N ATOM 195 CA LEU A 15 -3.804 -3.404 4.248 1.00 0.00 C ATOM 196 C LEU A 15 -2.367 -3.815 4.552 1.00 0.00 C ATOM 197 O LEU A 15 -2.017 -4.077 5.703 1.00 0.00 O ATOM 198 CB LEU A 15 -4.148 -2.112 4.997 1.00 0.00 C ATOM 199 CG LEU A 15 -4.856 -2.301 6.341 1.00 0.00 C ATOM 200 CD1 LEU A 15 -4.358 -1.285 7.356 1.00 0.00 C ATOM 201 CD2 LEU A 15 -6.363 -2.190 6.166 1.00 0.00 C ATOM 0 H LEU A 15 -5.611 -4.143 5.024 1.00 0.00 H new ATOM 0 HA LEU A 15 -3.892 -3.225 3.176 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -3.227 -1.554 5.166 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -4.780 -1.498 4.356 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.625 -3.298 6.716 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -4.873 -1.436 8.305 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -3.285 -1.412 7.502 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -4.558 -0.278 6.991 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -6.852 -2.327 7.130 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -6.612 -1.206 5.769 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -6.706 -2.958 5.473 1.00 0.00 H new ATOM 213 N LYS A 16 -1.545 -3.882 3.508 1.00 0.00 N ATOM 214 CA LYS A 16 -0.146 -4.274 3.649 1.00 0.00 C ATOM 215 C LYS A 16 0.498 -3.617 4.873 1.00 0.00 C ATOM 216 O LYS A 16 0.161 -2.488 5.229 1.00 0.00 O ATOM 217 CB LYS A 16 0.637 -3.907 2.387 1.00 0.00 C ATOM 218 CG LYS A 16 0.724 -5.037 1.375 1.00 0.00 C ATOM 219 CD LYS A 16 1.324 -4.564 0.059 1.00 0.00 C ATOM 220 CE LYS A 16 0.257 -4.391 -1.010 1.00 0.00 C ATOM 221 NZ LYS A 16 0.741 -4.817 -2.352 1.00 0.00 N ATOM 0 H LYS A 16 -1.826 -3.669 2.551 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.116 -5.354 3.790 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.167 -3.044 1.916 1.00 0.00 H new ATOM 0 HB3 LYS A 16 1.646 -3.605 2.670 1.00 0.00 H new ATOM 0 HG2 LYS A 16 1.331 -5.846 1.783 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.271 -5.444 1.197 1.00 0.00 H new ATOM 0 HD2 LYS A 16 1.842 -3.618 0.214 1.00 0.00 H new ATOM 0 HD3 LYS A 16 2.069 -5.283 -0.282 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.624 -4.973 -0.741 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -0.051 -3.346 -1.050 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -0.016 -4.683 -3.053 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 1.567 -4.245 -2.621 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 1.011 -5.821 -2.321 1.00 0.00 H new ATOM 235 N PRO A 17 1.433 -4.321 5.535 1.00 0.00 N ATOM 236 CA PRO A 17 2.117 -3.802 6.725 1.00 0.00 C ATOM 237 C PRO A 17 2.812 -2.470 6.464 1.00 0.00 C ATOM 238 O PRO A 17 3.473 -2.293 5.440 1.00 0.00 O ATOM 239 CB PRO A 17 3.153 -4.882 7.050 1.00 0.00 C ATOM 240 CG PRO A 17 2.636 -6.122 6.408 1.00 0.00 C ATOM 241 CD PRO A 17 1.892 -5.676 5.181 1.00 0.00 C ATOM 0 HA PRO A 17 1.415 -3.607 7.536 1.00 0.00 H new ATOM 0 HB2 PRO A 17 4.135 -4.616 6.659 1.00 0.00 H new ATOM 0 HB3 PRO A 17 3.263 -5.012 8.127 1.00 0.00 H new ATOM 0 HG2 PRO A 17 3.453 -6.795 6.146 1.00 0.00 H new ATOM 0 HG3 PRO A 17 1.979 -6.667 7.086 1.00 0.00 H new ATOM 0 HD2 PRO A 17 2.536 -5.665 4.302 1.00 0.00 H new ATOM 0 HD3 PRO A 17 1.056 -6.338 4.955 1.00 0.00 H new ATOM 249 N ALA A 18 2.664 -1.537 7.400 1.00 0.00 N ATOM 250 CA ALA A 18 3.283 -0.224 7.274 1.00 0.00 C ATOM 251 C ALA A 18 4.797 -0.349 7.139 1.00 0.00 C ATOM 252 O ALA A 18 5.479 -0.783 8.066 1.00 0.00 O ATOM 253 CB ALA A 18 2.927 0.645 8.471 1.00 0.00 C ATOM 0 H ALA A 18 2.121 -1.667 8.253 1.00 0.00 H new ATOM 0 HA ALA A 18 2.899 0.250 6.371 1.00 0.00 H new ATOM 0 HB1 ALA A 18 3.396 1.623 8.363 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.845 0.766 8.524 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.284 0.170 9.385 1.00 0.00 H new ATOM 259 N GLY A 19 5.315 0.030 5.975 1.00 0.00 N ATOM 260 CA GLY A 19 6.744 -0.052 5.736 1.00 0.00 C ATOM 261 C GLY A 19 7.092 -1.037 4.635 1.00 0.00 C ATOM 262 O GLY A 19 8.235 -1.484 4.532 1.00 0.00 O ATOM 0 H GLY A 19 4.770 0.393 5.193 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.122 0.935 5.469 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.247 -0.348 6.657 1.00 0.00 H new ATOM 266 N THR A 20 6.105 -1.374 3.810 1.00 0.00 N ATOM 267 CA THR A 20 6.309 -2.307 2.710 1.00 0.00 C ATOM 268 C THR A 20 5.807 -1.705 1.402 1.00 0.00 C ATOM 269 O THR A 20 4.727 -1.116 1.353 1.00 0.00 O ATOM 270 CB THR A 20 5.585 -3.625 2.993 1.00 0.00 C ATOM 271 OG1 THR A 20 6.071 -4.217 4.185 1.00 0.00 O ATOM 272 CG2 THR A 20 5.732 -4.644 1.883 1.00 0.00 C ATOM 0 H THR A 20 5.154 -1.013 3.884 1.00 0.00 H new ATOM 0 HA THR A 20 7.377 -2.504 2.617 1.00 0.00 H new ATOM 0 HB THR A 20 4.531 -3.360 3.082 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.595 -5.058 4.350 1.00 0.00 H new ATOM 0 HG21 THR A 20 5.194 -5.553 2.150 1.00 0.00 H new ATOM 0 HG22 THR A 20 5.321 -4.237 0.959 1.00 0.00 H new ATOM 0 HG23 THR A 20 6.787 -4.876 1.739 1.00 0.00 H new ATOM 280 N THR A 21 6.598 -1.852 0.344 1.00 0.00 N ATOM 281 CA THR A 21 6.231 -1.317 -0.963 1.00 0.00 C ATOM 282 C THR A 21 4.839 -1.782 -1.376 1.00 0.00 C ATOM 283 O THR A 21 4.523 -2.970 -1.307 1.00 0.00 O ATOM 284 CB THR A 21 7.258 -1.728 -2.019 1.00 0.00 C ATOM 285 OG1 THR A 21 8.230 -2.599 -1.467 1.00 0.00 O ATOM 286 CG2 THR A 21 7.987 -0.547 -2.618 1.00 0.00 C ATOM 0 H THR A 21 7.496 -2.336 0.366 1.00 0.00 H new ATOM 0 HA THR A 21 6.219 -0.230 -0.887 1.00 0.00 H new ATOM 0 HB THR A 21 6.689 -2.227 -2.803 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.875 -2.850 -2.160 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.703 -0.900 -3.361 1.00 0.00 H new ATOM 0 HG22 THR A 21 7.269 0.120 -3.094 1.00 0.00 H new ATOM 0 HG23 THR A 21 8.516 -0.009 -1.831 1.00 0.00 H new ATOM 294 N CYS A 22 4.010 -0.835 -1.799 1.00 0.00 N ATOM 295 CA CYS A 22 2.649 -1.144 -2.218 1.00 0.00 C ATOM 296 C CYS A 22 2.481 -0.971 -3.723 1.00 0.00 C ATOM 297 O CYS A 22 1.641 -1.625 -4.341 1.00 0.00 O ATOM 298 CB CYS A 22 1.652 -0.252 -1.478 1.00 0.00 C ATOM 299 SG CYS A 22 1.797 1.520 -1.878 1.00 0.00 S ATOM 0 H CYS A 22 4.257 0.153 -1.861 1.00 0.00 H new ATOM 0 HA CYS A 22 2.452 -2.187 -1.970 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.641 -0.584 -1.712 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.791 -0.383 -0.405 1.00 0.00 H new ATOM 304 N TRP A 23 3.279 -0.085 -4.309 1.00 0.00 N ATOM 305 CA TRP A 23 3.205 0.171 -5.742 1.00 0.00 C ATOM 306 C TRP A 23 4.418 -0.393 -6.469 1.00 0.00 C ATOM 307 O TRP A 23 4.318 -1.385 -7.191 1.00 0.00 O ATOM 308 CB TRP A 23 3.084 1.673 -6.010 1.00 0.00 C ATOM 309 CG TRP A 23 2.097 2.006 -7.087 1.00 0.00 C ATOM 310 CD1 TRP A 23 1.484 1.131 -7.936 1.00 0.00 C ATOM 311 CD2 TRP A 23 1.612 3.308 -7.432 1.00 0.00 C ATOM 312 NE1 TRP A 23 0.643 1.808 -8.785 1.00 0.00 N ATOM 313 CE2 TRP A 23 0.705 3.145 -8.496 1.00 0.00 C ATOM 314 CE3 TRP A 23 1.855 4.595 -6.944 1.00 0.00 C ATOM 315 CZ2 TRP A 23 0.041 4.220 -9.079 1.00 0.00 C ATOM 316 CZ3 TRP A 23 1.195 5.662 -7.525 1.00 0.00 C ATOM 317 CH2 TRP A 23 0.298 5.468 -8.582 1.00 0.00 C ATOM 0 H TRP A 23 3.982 0.466 -3.816 1.00 0.00 H new ATOM 0 HA TRP A 23 2.317 -0.332 -6.124 1.00 0.00 H new ATOM 0 HB2 TRP A 23 2.790 2.177 -5.089 1.00 0.00 H new ATOM 0 HB3 TRP A 23 4.062 2.065 -6.289 1.00 0.00 H new ATOM 0 HD1 TRP A 23 1.638 0.062 -7.940 1.00 0.00 H new ATOM 0 HE1 TRP A 23 0.067 1.384 -9.512 1.00 0.00 H new ATOM 0 HE3 TRP A 23 2.545 4.753 -6.129 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -0.652 4.074 -9.894 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 1.374 6.661 -7.157 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -0.202 6.322 -9.014 1.00 0.00 H new ATOM 328 N LYS A 24 5.562 0.250 -6.279 1.00 0.00 N ATOM 329 CA LYS A 24 6.798 -0.180 -6.920 1.00 0.00 C ATOM 330 C LYS A 24 6.626 -0.259 -8.435 1.00 0.00 C ATOM 331 O LYS A 24 7.232 -1.102 -9.096 1.00 0.00 O ATOM 332 CB LYS A 24 7.234 -1.539 -6.372 1.00 0.00 C ATOM 333 CG LYS A 24 8.589 -1.997 -6.886 1.00 0.00 C ATOM 334 CD LYS A 24 9.269 -2.937 -5.904 1.00 0.00 C ATOM 335 CE LYS A 24 8.706 -4.345 -5.999 1.00 0.00 C ATOM 336 NZ LYS A 24 9.294 -5.103 -7.138 1.00 0.00 N ATOM 0 H LYS A 24 5.660 1.073 -5.685 1.00 0.00 H new ATOM 0 HA LYS A 24 7.570 0.557 -6.698 1.00 0.00 H new ATOM 0 HB2 LYS A 24 7.266 -1.489 -5.284 1.00 0.00 H new ATOM 0 HB3 LYS A 24 6.484 -2.285 -6.635 1.00 0.00 H new ATOM 0 HG2 LYS A 24 8.465 -2.499 -7.845 1.00 0.00 H new ATOM 0 HG3 LYS A 24 9.225 -1.129 -7.061 1.00 0.00 H new ATOM 0 HD2 LYS A 24 10.341 -2.959 -6.102 1.00 0.00 H new ATOM 0 HD3 LYS A 24 9.140 -2.560 -4.889 1.00 0.00 H new ATOM 0 HE2 LYS A 24 8.902 -4.878 -5.069 1.00 0.00 H new ATOM 0 HE3 LYS A 24 7.623 -4.296 -6.116 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 8.884 -6.058 -7.168 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 9.085 -4.608 -8.029 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 10.324 -5.172 -7.014 1.00 0.00 H new ATOM 350 N THR A 25 5.792 0.626 -8.979 1.00 0.00 N ATOM 351 CA THR A 25 5.538 0.655 -10.416 1.00 0.00 C ATOM 352 C THR A 25 6.840 0.791 -11.200 1.00 0.00 C ATOM 353 O THR A 25 7.921 0.895 -10.621 1.00 0.00 O ATOM 354 CB THR A 25 4.585 1.800 -10.770 1.00 0.00 C ATOM 355 OG1 THR A 25 4.208 1.736 -12.134 1.00 0.00 O ATOM 356 CG2 THR A 25 5.179 3.167 -10.524 1.00 0.00 C ATOM 0 H THR A 25 5.282 1.331 -8.446 1.00 0.00 H new ATOM 0 HA THR A 25 5.070 -0.290 -10.693 1.00 0.00 H new ATOM 0 HB THR A 25 3.723 1.671 -10.116 1.00 0.00 H new ATOM 0 HG1 THR A 25 3.598 2.475 -12.340 1.00 0.00 H new ATOM 0 HG21 THR A 25 4.453 3.933 -10.795 1.00 0.00 H new ATOM 0 HG22 THR A 25 5.436 3.268 -9.470 1.00 0.00 H new ATOM 0 HG23 THR A 25 6.077 3.288 -11.130 1.00 0.00 H new ATOM 364 N SER A 26 6.723 0.773 -12.520 1.00 0.00 N ATOM 365 CA SER A 26 7.883 0.876 -13.401 1.00 0.00 C ATOM 366 C SER A 26 8.624 2.203 -13.228 1.00 0.00 C ATOM 367 O SER A 26 9.801 2.307 -13.574 1.00 0.00 O ATOM 368 CB SER A 26 7.451 0.714 -14.859 1.00 0.00 C ATOM 369 OG SER A 26 8.507 1.046 -15.744 1.00 0.00 O ATOM 0 H SER A 26 5.832 0.688 -13.009 1.00 0.00 H new ATOM 0 HA SER A 26 8.570 0.075 -13.126 1.00 0.00 H new ATOM 0 HB2 SER A 26 7.134 -0.314 -15.036 1.00 0.00 H new ATOM 0 HB3 SER A 26 6.590 1.352 -15.059 1.00 0.00 H new ATOM 0 HG SER A 26 8.206 0.933 -16.670 1.00 0.00 H new ATOM 375 N VAL A 27 7.940 3.217 -12.702 1.00 0.00 N ATOM 376 CA VAL A 27 8.561 4.525 -12.507 1.00 0.00 C ATOM 377 C VAL A 27 7.889 5.304 -11.380 1.00 0.00 C ATOM 378 O VAL A 27 7.570 6.484 -11.530 1.00 0.00 O ATOM 379 CB VAL A 27 8.512 5.369 -13.798 1.00 0.00 C ATOM 380 CG1 VAL A 27 9.318 6.648 -13.632 1.00 0.00 C ATOM 381 CG2 VAL A 27 9.017 4.564 -14.986 1.00 0.00 C ATOM 0 H VAL A 27 6.966 3.160 -12.406 1.00 0.00 H new ATOM 0 HA VAL A 27 9.601 4.337 -12.239 1.00 0.00 H new ATOM 0 HB VAL A 27 7.474 5.642 -13.989 1.00 0.00 H new ATOM 0 HG11 VAL A 27 9.271 7.230 -14.553 1.00 0.00 H new ATOM 0 HG12 VAL A 27 8.905 7.234 -12.811 1.00 0.00 H new ATOM 0 HG13 VAL A 27 10.356 6.398 -13.413 1.00 0.00 H new ATOM 0 HG21 VAL A 27 8.974 5.178 -15.886 1.00 0.00 H new ATOM 0 HG22 VAL A 27 10.047 4.256 -14.806 1.00 0.00 H new ATOM 0 HG23 VAL A 27 8.392 3.681 -15.119 1.00 0.00 H new ATOM 391 N SER A 28 7.679 4.639 -10.249 1.00 0.00 N ATOM 392 CA SER A 28 7.047 5.273 -9.094 1.00 0.00 C ATOM 393 C SER A 28 6.800 4.260 -7.979 1.00 0.00 C ATOM 394 O SER A 28 5.722 3.674 -7.888 1.00 0.00 O ATOM 395 CB SER A 28 5.724 5.931 -9.501 1.00 0.00 C ATOM 396 OG SER A 28 5.818 7.344 -9.438 1.00 0.00 O ATOM 0 H SER A 28 7.936 3.662 -10.106 1.00 0.00 H new ATOM 0 HA SER A 28 7.726 6.039 -8.721 1.00 0.00 H new ATOM 0 HB2 SER A 28 5.458 5.626 -10.513 1.00 0.00 H new ATOM 0 HB3 SER A 28 4.925 5.587 -8.844 1.00 0.00 H new ATOM 0 HG SER A 28 6.439 7.662 -10.127 1.00 0.00 H new ATOM 402 N SER A 29 7.805 4.059 -7.134 1.00 0.00 N ATOM 403 CA SER A 29 7.691 3.118 -6.026 1.00 0.00 C ATOM 404 C SER A 29 7.256 3.831 -4.750 1.00 0.00 C ATOM 405 O SER A 29 7.795 4.881 -4.400 1.00 0.00 O ATOM 406 CB SER A 29 9.024 2.403 -5.797 1.00 0.00 C ATOM 407 OG SER A 29 9.454 1.736 -6.970 1.00 0.00 O ATOM 0 H SER A 29 8.706 4.534 -7.195 1.00 0.00 H new ATOM 0 HA SER A 29 6.932 2.380 -6.285 1.00 0.00 H new ATOM 0 HB2 SER A 29 9.779 3.126 -5.489 1.00 0.00 H new ATOM 0 HB3 SER A 29 8.920 1.684 -4.984 1.00 0.00 H new ATOM 0 HG SER A 29 10.309 1.289 -6.797 1.00 0.00 H new ATOM 413 N HIS A 30 6.277 3.255 -4.062 1.00 0.00 N ATOM 414 CA HIS A 30 5.767 3.834 -2.826 1.00 0.00 C ATOM 415 C HIS A 30 5.606 2.765 -1.751 1.00 0.00 C ATOM 416 O HIS A 30 5.459 1.582 -2.056 1.00 0.00 O ATOM 417 CB HIS A 30 4.426 4.525 -3.079 1.00 0.00 C ATOM 418 CG HIS A 30 4.493 5.589 -4.129 1.00 0.00 C ATOM 419 ND1 HIS A 30 4.138 6.901 -3.897 1.00 0.00 N ATOM 420 CD2 HIS A 30 4.882 5.531 -5.425 1.00 0.00 C ATOM 421 CE1 HIS A 30 4.305 7.603 -5.004 1.00 0.00 C ATOM 422 NE2 HIS A 30 4.756 6.795 -5.945 1.00 0.00 N ATOM 0 H HIS A 30 5.820 2.386 -4.340 1.00 0.00 H new ATOM 0 HA HIS A 30 6.488 4.572 -2.474 1.00 0.00 H new ATOM 0 HB2 HIS A 30 3.691 3.777 -3.377 1.00 0.00 H new ATOM 0 HB3 HIS A 30 4.072 4.966 -2.147 1.00 0.00 H new ATOM 0 HD1 HIS A 30 3.799 7.272 -3.009 1.00 0.00 H new ATOM 0 HD2 HIS A 30 5.227 4.653 -5.951 1.00 0.00 H new ATOM 0 HE1 HIS A 30 4.106 8.658 -5.119 1.00 0.00 H new ATOM 431 N TYR A 31 5.635 3.190 -0.493 1.00 0.00 N ATOM 432 CA TYR A 31 5.492 2.268 0.627 1.00 0.00 C ATOM 433 C TYR A 31 4.125 2.416 1.284 1.00 0.00 C ATOM 434 O TYR A 31 3.491 3.467 1.189 1.00 0.00 O ATOM 435 CB TYR A 31 6.596 2.510 1.657 1.00 0.00 C ATOM 436 CG TYR A 31 7.906 1.843 1.304 1.00 0.00 C ATOM 437 CD1 TYR A 31 8.820 2.466 0.463 1.00 0.00 C ATOM 438 CD2 TYR A 31 8.228 0.591 1.809 1.00 0.00 C ATOM 439 CE1 TYR A 31 10.018 1.859 0.137 1.00 0.00 C ATOM 440 CE2 TYR A 31 9.423 -0.023 1.488 1.00 0.00 C ATOM 441 CZ TYR A 31 10.315 0.615 0.652 1.00 0.00 C ATOM 442 OH TYR A 31 11.506 0.007 0.329 1.00 0.00 O ATOM 0 H TYR A 31 5.756 4.166 -0.223 1.00 0.00 H new ATOM 0 HA TYR A 31 5.580 1.252 0.242 1.00 0.00 H new ATOM 0 HB2 TYR A 31 6.759 3.583 1.758 1.00 0.00 H new ATOM 0 HB3 TYR A 31 6.262 2.146 2.628 1.00 0.00 H new ATOM 0 HD1 TYR A 31 8.590 3.440 0.058 1.00 0.00 H new ATOM 0 HD2 TYR A 31 7.532 0.088 2.464 1.00 0.00 H new ATOM 0 HE1 TYR A 31 10.718 2.357 -0.518 1.00 0.00 H new ATOM 0 HE2 TYR A 31 9.658 -0.998 1.890 1.00 0.00 H new ATOM 0 HH TYR A 31 11.560 -0.864 0.775 1.00 0.00 H new ATOM 452 N CYS A 32 3.676 1.358 1.949 1.00 0.00 N ATOM 453 CA CYS A 32 2.386 1.371 2.621 1.00 0.00 C ATOM 454 C CYS A 32 2.547 1.730 4.092 1.00 0.00 C ATOM 455 O CYS A 32 3.595 1.485 4.690 1.00 0.00 O ATOM 456 CB CYS A 32 1.707 0.006 2.491 1.00 0.00 C ATOM 457 SG CYS A 32 -0.113 0.079 2.475 1.00 0.00 S ATOM 0 H CYS A 32 4.188 0.480 2.036 1.00 0.00 H new ATOM 0 HA CYS A 32 1.762 2.127 2.145 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.049 -0.472 1.573 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.027 -0.627 3.318 1.00 0.00 H new ATOM 462 N THR A 33 1.501 2.304 4.671 1.00 0.00 N ATOM 463 CA THR A 33 1.520 2.688 6.076 1.00 0.00 C ATOM 464 C THR A 33 0.546 1.831 6.877 1.00 0.00 C ATOM 465 O THR A 33 0.139 2.201 7.978 1.00 0.00 O ATOM 466 CB THR A 33 1.161 4.168 6.229 1.00 0.00 C ATOM 467 OG1 THR A 33 -0.234 4.363 6.080 1.00 0.00 O ATOM 468 CG2 THR A 33 1.858 5.061 5.226 1.00 0.00 C ATOM 0 H THR A 33 0.627 2.514 4.188 1.00 0.00 H new ATOM 0 HA THR A 33 2.527 2.528 6.461 1.00 0.00 H new ATOM 0 HB THR A 33 1.495 4.444 7.229 1.00 0.00 H new ATOM 0 HG1 THR A 33 -0.444 5.315 6.183 1.00 0.00 H new ATOM 0 HG21 THR A 33 1.559 6.096 5.391 1.00 0.00 H new ATOM 0 HG22 THR A 33 2.937 4.972 5.348 1.00 0.00 H new ATOM 0 HG23 THR A 33 1.581 4.760 4.216 1.00 0.00 H new ATOM 476 N GLY A 34 0.173 0.681 6.314 1.00 0.00 N ATOM 477 CA GLY A 34 -0.754 -0.214 6.987 1.00 0.00 C ATOM 478 C GLY A 34 -1.962 0.510 7.553 1.00 0.00 C ATOM 479 O GLY A 34 -2.316 0.322 8.717 1.00 0.00 O ATOM 0 H GLY A 34 0.497 0.355 5.404 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -1.089 -0.978 6.285 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -0.234 -0.729 7.794 1.00 0.00 H new ATOM 483 N ARG A 35 -2.594 1.343 6.731 1.00 0.00 N ATOM 484 CA ARG A 35 -3.764 2.099 7.163 1.00 0.00 C ATOM 485 C ARG A 35 -4.905 1.975 6.160 1.00 0.00 C ATOM 486 O ARG A 35 -6.054 1.741 6.536 1.00 0.00 O ATOM 487 CB ARG A 35 -3.401 3.572 7.358 1.00 0.00 C ATOM 488 CG ARG A 35 -2.920 3.899 8.763 1.00 0.00 C ATOM 489 CD ARG A 35 -4.028 4.514 9.603 1.00 0.00 C ATOM 490 NE ARG A 35 -5.248 3.711 9.572 1.00 0.00 N ATOM 491 CZ ARG A 35 -6.228 3.816 10.467 1.00 0.00 C ATOM 492 NH1 ARG A 35 -6.134 4.687 11.465 1.00 0.00 N ATOM 493 NH2 ARG A 35 -7.304 3.048 10.365 1.00 0.00 N ATOM 0 H ARG A 35 -2.316 1.511 5.764 1.00 0.00 H new ATOM 0 HA ARG A 35 -4.098 1.682 8.113 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -2.623 3.844 6.644 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -4.272 4.186 7.129 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -2.558 2.991 9.245 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -2.078 4.589 8.709 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -3.687 4.616 10.633 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -4.245 5.518 9.238 1.00 0.00 H new ATOM 0 HE ARG A 35 -5.355 3.030 8.820 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -5.308 5.280 11.549 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -6.888 4.763 12.148 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -7.381 2.377 9.601 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -8.055 3.128 11.051 1.00 0.00 H new ATOM 507 N SER A 36 -4.583 2.137 4.883 1.00 0.00 N ATOM 508 CA SER A 36 -5.585 2.048 3.825 1.00 0.00 C ATOM 509 C SER A 36 -4.955 1.617 2.505 1.00 0.00 C ATOM 510 O SER A 36 -3.735 1.501 2.395 1.00 0.00 O ATOM 511 CB SER A 36 -6.290 3.394 3.650 1.00 0.00 C ATOM 512 OG SER A 36 -7.452 3.470 4.457 1.00 0.00 O ATOM 0 H SER A 36 -3.637 2.331 4.554 1.00 0.00 H new ATOM 0 HA SER A 36 -6.316 1.294 4.117 1.00 0.00 H new ATOM 0 HB2 SER A 36 -5.608 4.202 3.913 1.00 0.00 H new ATOM 0 HB3 SER A 36 -6.561 3.533 2.603 1.00 0.00 H new ATOM 0 HG SER A 36 -7.310 2.962 5.283 1.00 0.00 H new ATOM 518 N CYS A 37 -5.800 1.380 1.506 1.00 0.00 N ATOM 519 CA CYS A 37 -5.332 0.962 0.189 1.00 0.00 C ATOM 520 C CYS A 37 -4.668 2.118 -0.555 1.00 0.00 C ATOM 521 O CYS A 37 -3.908 1.904 -1.500 1.00 0.00 O ATOM 522 CB CYS A 37 -6.497 0.415 -0.636 1.00 0.00 C ATOM 523 SG CYS A 37 -7.464 -0.875 0.212 1.00 0.00 S ATOM 0 H CYS A 37 -6.813 1.470 1.584 1.00 0.00 H new ATOM 0 HA CYS A 37 -4.590 0.176 0.331 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -7.161 1.239 -0.899 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -6.108 0.009 -1.570 1.00 0.00 H new ATOM 528 N GLU A 38 -4.960 3.343 -0.127 1.00 0.00 N ATOM 529 CA GLU A 38 -4.388 4.527 -0.759 1.00 0.00 C ATOM 530 C GLU A 38 -2.886 4.608 -0.507 1.00 0.00 C ATOM 531 O GLU A 38 -2.443 4.712 0.637 1.00 0.00 O ATOM 532 CB GLU A 38 -5.074 5.790 -0.235 1.00 0.00 C ATOM 533 CG GLU A 38 -5.196 6.892 -1.276 1.00 0.00 C ATOM 534 CD GLU A 38 -3.897 7.646 -1.481 1.00 0.00 C ATOM 535 OE1 GLU A 38 -3.653 8.109 -2.616 1.00 0.00 O ATOM 536 OE2 GLU A 38 -3.125 7.775 -0.509 1.00 0.00 O ATOM 0 H GLU A 38 -5.587 3.541 0.652 1.00 0.00 H new ATOM 0 HA GLU A 38 -4.553 4.450 -1.834 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -6.069 5.530 0.125 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -4.514 6.169 0.620 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -5.513 6.458 -2.224 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -5.974 7.592 -0.970 1.00 0.00 H new ATOM 543 N CYS A 39 -2.106 4.561 -1.583 1.00 0.00 N ATOM 544 CA CYS A 39 -0.652 4.630 -1.477 1.00 0.00 C ATOM 545 C CYS A 39 -0.174 6.081 -1.497 1.00 0.00 C ATOM 546 O CYS A 39 -0.716 6.909 -2.229 1.00 0.00 O ATOM 547 CB CYS A 39 0.004 3.851 -2.619 1.00 0.00 C ATOM 548 SG CYS A 39 -0.085 2.042 -2.433 1.00 0.00 S ATOM 0 H CYS A 39 -2.456 4.476 -2.537 1.00 0.00 H new ATOM 0 HA CYS A 39 -0.361 4.181 -0.527 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -0.473 4.133 -3.558 1.00 0.00 H new ATOM 0 HB3 CYS A 39 1.051 4.147 -2.692 1.00 0.00 H new ATOM 553 N PRO A 40 0.852 6.411 -0.691 1.00 0.00 N ATOM 554 CA PRO A 40 1.397 7.771 -0.628 1.00 0.00 C ATOM 555 C PRO A 40 1.790 8.300 -2.003 1.00 0.00 C ATOM 556 O PRO A 40 1.789 7.559 -2.986 1.00 0.00 O ATOM 557 CB PRO A 40 2.635 7.622 0.260 1.00 0.00 C ATOM 558 CG PRO A 40 2.369 6.410 1.084 1.00 0.00 C ATOM 559 CD PRO A 40 1.561 5.488 0.215 1.00 0.00 C ATOM 0 HA PRO A 40 0.667 8.483 -0.245 1.00 0.00 H new ATOM 0 HB2 PRO A 40 3.539 7.503 -0.338 1.00 0.00 H new ATOM 0 HB3 PRO A 40 2.781 8.502 0.886 1.00 0.00 H new ATOM 0 HG2 PRO A 40 3.301 5.937 1.394 1.00 0.00 H new ATOM 0 HG3 PRO A 40 1.824 6.667 1.992 1.00 0.00 H new ATOM 0 HD2 PRO A 40 2.196 4.794 -0.335 1.00 0.00 H new ATOM 0 HD3 PRO A 40 0.866 4.888 0.802 1.00 0.00 H new ATOM 567 N SER A 41 2.127 9.584 -2.065 1.00 0.00 N ATOM 568 CA SER A 41 2.524 10.208 -3.321 1.00 0.00 C ATOM 569 C SER A 41 4.032 10.438 -3.365 1.00 0.00 C ATOM 570 O SER A 41 4.512 11.335 -4.057 1.00 0.00 O ATOM 571 CB SER A 41 1.788 11.536 -3.509 1.00 0.00 C ATOM 572 OG SER A 41 0.466 11.464 -3.003 1.00 0.00 O ATOM 0 H SER A 41 2.133 10.212 -1.261 1.00 0.00 H new ATOM 0 HA SER A 41 2.256 9.532 -4.133 1.00 0.00 H new ATOM 0 HB2 SER A 41 2.332 12.332 -3.001 1.00 0.00 H new ATOM 0 HB3 SER A 41 1.762 11.794 -4.568 1.00 0.00 H new ATOM 0 HG SER A 41 0.018 12.326 -3.134 1.00 0.00 H new ATOM 578 N TYR A 42 4.773 9.621 -2.624 1.00 0.00 N ATOM 579 CA TYR A 42 6.226 9.734 -2.582 1.00 0.00 C ATOM 580 C TYR A 42 6.857 8.435 -2.084 1.00 0.00 C ATOM 581 O TYR A 42 6.322 7.781 -1.189 1.00 0.00 O ATOM 582 CB TYR A 42 6.642 10.898 -1.680 1.00 0.00 C ATOM 583 CG TYR A 42 6.313 10.685 -0.219 1.00 0.00 C ATOM 584 CD1 TYR A 42 5.118 11.145 0.319 1.00 0.00 C ATOM 585 CD2 TYR A 42 7.199 10.022 0.622 1.00 0.00 C ATOM 586 CE1 TYR A 42 4.815 10.951 1.653 1.00 0.00 C ATOM 587 CE2 TYR A 42 6.903 9.824 1.957 1.00 0.00 C ATOM 588 CZ TYR A 42 5.710 10.291 2.467 1.00 0.00 C ATOM 589 OH TYR A 42 5.411 10.096 3.796 1.00 0.00 O ATOM 0 H TYR A 42 4.391 8.873 -2.044 1.00 0.00 H new ATOM 0 HA TYR A 42 6.582 9.925 -3.594 1.00 0.00 H new ATOM 0 HB2 TYR A 42 7.715 11.059 -1.782 1.00 0.00 H new ATOM 0 HB3 TYR A 42 6.149 11.807 -2.025 1.00 0.00 H new ATOM 0 HD1 TYR A 42 4.414 11.663 -0.316 1.00 0.00 H new ATOM 0 HD2 TYR A 42 8.134 9.656 0.225 1.00 0.00 H new ATOM 0 HE1 TYR A 42 3.881 11.315 2.056 1.00 0.00 H new ATOM 0 HE2 TYR A 42 7.602 9.306 2.597 1.00 0.00 H new ATOM 0 HH TYR A 42 6.146 9.614 4.229 1.00 0.00 H new ATOM 599 N PRO A 43 8.006 8.040 -2.660 1.00 0.00 N ATOM 600 CA PRO A 43 8.702 6.811 -2.268 1.00 0.00 C ATOM 601 C PRO A 43 9.110 6.818 -0.798 1.00 0.00 C ATOM 602 O PRO A 43 8.504 6.136 0.028 1.00 0.00 O ATOM 603 CB PRO A 43 9.940 6.781 -3.175 1.00 0.00 C ATOM 604 CG PRO A 43 10.097 8.176 -3.677 1.00 0.00 C ATOM 605 CD PRO A 43 8.713 8.755 -3.735 1.00 0.00 C ATOM 0 HA PRO A 43 8.064 5.934 -2.380 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.824 6.460 -2.623 1.00 0.00 H new ATOM 0 HB3 PRO A 43 9.807 6.080 -3.999 1.00 0.00 H new ATOM 0 HG2 PRO A 43 10.736 8.759 -3.014 1.00 0.00 H new ATOM 0 HG3 PRO A 43 10.565 8.186 -4.661 1.00 0.00 H new ATOM 0 HD2 PRO A 43 8.719 9.832 -3.566 1.00 0.00 H new ATOM 0 HD3 PRO A 43 8.246 8.587 -4.706 1.00 0.00 H new