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 Single : A 6 THR OG1 : rot -15:sc= 0.708 USER MOD Single : A 12 GLN : amide:sc= -0.243 K(o=-0.24,f=-1.9!) USER MOD Single : A 13 CYS SG : rot 180:sc= 0 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 95:sc= 1.06 USER MOD Single : A 21 THR OG1 : rot 48:sc= 1.11 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 87:sc= -1.61! USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot -41:sc= -0.176 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 HIS : no HE2:sc= -6.27! C(o=-6.3!,f=-7.9!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.136 USER MOD Single : A 36 SER OG : rot 180:sc= 0 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 -9.832 -2.703 -1.286 1.00 0.00 N ATOM 67 CA THR A 6 -8.970 -3.055 -2.409 1.00 0.00 C ATOM 68 C THR A 6 -8.236 -1.827 -2.942 1.00 0.00 C ATOM 69 O THR A 6 -8.584 -0.693 -2.613 1.00 0.00 O ATOM 70 CB THR A 6 -9.790 -3.702 -3.527 1.00 0.00 C ATOM 71 OG1 THR A 6 -11.156 -3.340 -3.421 1.00 0.00 O ATOM 72 CG2 THR A 6 -9.715 -5.215 -3.524 1.00 0.00 C ATOM 0 HA THR A 6 -8.228 -3.770 -2.053 1.00 0.00 H new ATOM 0 HB THR A 6 -9.355 -3.333 -4.456 1.00 0.00 H new ATOM 0 HG1 THR A 6 -11.327 -2.964 -2.532 1.00 0.00 H new ATOM 0 HG21 THR A 6 -10.318 -5.611 -4.341 1.00 0.00 H new ATOM 0 HG22 THR A 6 -8.679 -5.528 -3.653 1.00 0.00 H new ATOM 0 HG23 THR A 6 -10.094 -5.596 -2.576 1.00 0.00 H new ATOM 80 N GLY A 7 -7.219 -2.063 -3.765 1.00 0.00 N ATOM 81 CA GLY A 7 -6.451 -0.969 -4.330 1.00 0.00 C ATOM 82 C GLY A 7 -4.986 -1.324 -4.514 1.00 0.00 C ATOM 83 O GLY A 7 -4.630 -2.502 -4.515 1.00 0.00 O ATOM 0 H GLY A 7 -6.913 -2.993 -4.051 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.878 -0.689 -5.293 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.532 -0.098 -3.680 1.00 0.00 H new ATOM 87 N PRO A 8 -4.106 -0.320 -4.670 1.00 0.00 N ATOM 88 CA PRO A 8 -2.669 -0.554 -4.851 1.00 0.00 C ATOM 89 C PRO A 8 -2.019 -1.142 -3.601 1.00 0.00 C ATOM 90 O PRO A 8 -0.985 -1.805 -3.681 1.00 0.00 O ATOM 91 CB PRO A 8 -2.111 0.842 -5.148 1.00 0.00 C ATOM 92 CG PRO A 8 -3.098 1.783 -4.549 1.00 0.00 C ATOM 93 CD PRO A 8 -4.439 1.116 -4.678 1.00 0.00 C ATOM 0 HA PRO A 8 -2.469 -1.278 -5.641 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -1.122 0.974 -4.709 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -2.008 1.007 -6.221 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -2.861 1.984 -3.504 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -3.088 2.742 -5.068 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -5.101 1.380 -3.853 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -4.946 1.406 -5.598 1.00 0.00 H new ATOM 101 N CYS A 9 -2.637 -0.901 -2.447 1.00 0.00 N ATOM 102 CA CYS A 9 -2.125 -1.414 -1.180 1.00 0.00 C ATOM 103 C CYS A 9 -3.071 -2.464 -0.603 1.00 0.00 C ATOM 104 O CYS A 9 -3.140 -2.656 0.611 1.00 0.00 O ATOM 105 CB CYS A 9 -1.937 -0.270 -0.180 1.00 0.00 C ATOM 106 SG CYS A 9 -1.091 -0.754 1.361 1.00 0.00 S ATOM 0 H CYS A 9 -3.493 -0.353 -2.364 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.159 -1.882 -1.366 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.367 0.526 -0.659 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.914 0.143 0.070 1.00 0.00 H new ATOM 111 N CYS A 10 -3.799 -3.140 -1.486 1.00 0.00 N ATOM 112 CA CYS A 10 -4.744 -4.169 -1.073 1.00 0.00 C ATOM 113 C CYS A 10 -4.910 -5.217 -2.168 1.00 0.00 C ATOM 114 O CYS A 10 -5.567 -4.971 -3.180 1.00 0.00 O ATOM 115 CB CYS A 10 -6.098 -3.541 -0.746 1.00 0.00 C ATOM 116 SG CYS A 10 -6.040 -2.292 0.579 1.00 0.00 S ATOM 0 H CYS A 10 -3.752 -2.992 -2.494 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.351 -4.656 -0.180 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -6.499 -3.079 -1.648 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -6.792 -4.330 -0.456 1.00 0.00 H new ATOM 121 N ARG A 11 -4.310 -6.384 -1.963 1.00 0.00 N ATOM 122 CA ARG A 11 -4.393 -7.465 -2.940 1.00 0.00 C ATOM 123 C ARG A 11 -4.533 -8.822 -2.255 1.00 0.00 C ATOM 124 O ARG A 11 -4.241 -9.860 -2.849 1.00 0.00 O ATOM 125 CB ARG A 11 -3.155 -7.462 -3.838 1.00 0.00 C ATOM 126 CG ARG A 11 -1.855 -7.688 -3.084 1.00 0.00 C ATOM 127 CD ARG A 11 -0.786 -8.289 -3.982 1.00 0.00 C ATOM 128 NE ARG A 11 0.426 -8.627 -3.241 1.00 0.00 N ATOM 129 CZ ARG A 11 1.499 -9.190 -3.791 1.00 0.00 C ATOM 130 NH1 ARG A 11 1.515 -9.478 -5.087 1.00 0.00 N ATOM 131 NH2 ARG A 11 2.560 -9.464 -3.045 1.00 0.00 N ATOM 0 H ARG A 11 -3.762 -6.606 -1.132 1.00 0.00 H new ATOM 0 HA ARG A 11 -5.281 -7.297 -3.549 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -3.265 -8.237 -4.596 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.100 -6.508 -4.363 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -1.500 -6.741 -2.678 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -2.035 -8.351 -2.237 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -1.178 -9.185 -4.463 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -0.541 -7.583 -4.775 1.00 0.00 H new ATOM 0 HE ARG A 11 0.452 -8.419 -2.243 1.00 0.00 H new ATOM 0 HH11 ARG A 11 0.702 -9.268 -5.666 1.00 0.00 H new ATOM 0 HH12 ARG A 11 2.340 -9.909 -5.503 1.00 0.00 H new ATOM 0 HH21 ARG A 11 2.554 -9.243 -2.049 1.00 0.00 H new ATOM 0 HH22 ARG A 11 3.382 -9.896 -3.467 1.00 0.00 H new ATOM 145 N GLN A 12 -4.980 -8.809 -1.003 1.00 0.00 N ATOM 146 CA GLN A 12 -5.155 -10.042 -0.242 1.00 0.00 C ATOM 147 C GLN A 12 -6.306 -9.924 0.752 1.00 0.00 C ATOM 148 O GLN A 12 -6.427 -10.731 1.674 1.00 0.00 O ATOM 149 CB GLN A 12 -3.871 -10.375 0.508 1.00 0.00 C ATOM 150 CG GLN A 12 -2.812 -11.041 -0.356 1.00 0.00 C ATOM 151 CD GLN A 12 -2.012 -12.082 0.402 1.00 0.00 C ATOM 152 OE1 GLN A 12 -2.494 -12.666 1.373 1.00 0.00 O ATOM 153 NE2 GLN A 12 -0.782 -12.320 -0.038 1.00 0.00 N ATOM 0 H GLN A 12 -5.227 -7.960 -0.494 1.00 0.00 H new ATOM 0 HA GLN A 12 -5.391 -10.839 -0.947 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -3.459 -9.458 0.929 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -4.110 -11.031 1.345 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -3.292 -11.511 -1.215 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -2.135 -10.281 -0.746 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -0.423 -11.813 -0.847 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -0.197 -13.010 0.433 1.00 0.00 H new ATOM 162 N CYS A 13 -7.144 -8.912 0.566 1.00 0.00 N ATOM 163 CA CYS A 13 -8.280 -8.680 1.451 1.00 0.00 C ATOM 164 C CYS A 13 -7.807 -8.239 2.834 1.00 0.00 C ATOM 165 O CYS A 13 -8.545 -8.339 3.814 1.00 0.00 O ATOM 166 CB CYS A 13 -9.141 -9.943 1.566 1.00 0.00 C ATOM 167 SG CYS A 13 -10.742 -9.830 0.702 1.00 0.00 S ATOM 0 H CYS A 13 -7.058 -8.236 -0.193 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.886 -7.882 1.021 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -8.582 -10.789 1.165 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -9.323 -10.152 2.620 1.00 0.00 H new ATOM 0 HG CYS A 13 -11.396 -10.943 0.854 1.00 0.00 H new ATOM 172 N LYS A 14 -6.573 -7.746 2.905 1.00 0.00 N ATOM 173 CA LYS A 14 -6.003 -7.284 4.161 1.00 0.00 C ATOM 174 C LYS A 14 -4.940 -6.226 3.899 1.00 0.00 C ATOM 175 O LYS A 14 -3.828 -6.545 3.476 1.00 0.00 O ATOM 176 CB LYS A 14 -5.397 -8.457 4.935 1.00 0.00 C ATOM 177 CG LYS A 14 -5.572 -8.347 6.441 1.00 0.00 C ATOM 178 CD LYS A 14 -4.919 -7.088 6.988 1.00 0.00 C ATOM 179 CE LYS A 14 -5.941 -5.989 7.229 1.00 0.00 C ATOM 180 NZ LYS A 14 -5.633 -5.203 8.455 1.00 0.00 N ATOM 0 H LYS A 14 -5.949 -7.657 2.103 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.799 -6.843 4.761 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.855 -9.384 4.591 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.334 -8.523 4.705 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -6.634 -8.343 6.685 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.137 -9.222 6.924 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.405 -7.319 7.921 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.163 -6.735 6.287 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -5.967 -5.322 6.367 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -6.934 -6.430 7.320 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -6.353 -4.464 8.584 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.633 -5.834 9.281 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.697 -4.761 8.358 1.00 0.00 H new ATOM 194 N LEU A 15 -5.295 -4.966 4.144 1.00 0.00 N ATOM 195 CA LEU A 15 -4.383 -3.842 3.931 1.00 0.00 C ATOM 196 C LEU A 15 -2.947 -4.214 4.290 1.00 0.00 C ATOM 197 O LEU A 15 -2.651 -4.556 5.435 1.00 0.00 O ATOM 198 CB LEU A 15 -4.833 -2.637 4.762 1.00 0.00 C ATOM 199 CG LEU A 15 -5.408 -1.474 3.955 1.00 0.00 C ATOM 200 CD1 LEU A 15 -6.191 -0.534 4.858 1.00 0.00 C ATOM 201 CD2 LEU A 15 -4.296 -0.725 3.235 1.00 0.00 C ATOM 0 H LEU A 15 -6.215 -4.696 4.493 1.00 0.00 H new ATOM 0 HA LEU A 15 -4.410 -3.584 2.872 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -5.585 -2.969 5.478 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -3.982 -2.274 5.338 1.00 0.00 H new ATOM 0 HG LEU A 15 -6.091 -1.877 3.207 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -6.593 0.288 4.266 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -7.011 -1.079 5.327 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -5.531 -0.137 5.629 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -4.723 0.100 2.665 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -3.589 -0.333 3.966 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -3.779 -1.405 2.558 1.00 0.00 H new ATOM 213 N LYS A 16 -2.061 -4.149 3.301 1.00 0.00 N ATOM 214 CA LYS A 16 -0.656 -4.484 3.509 1.00 0.00 C ATOM 215 C LYS A 16 -0.108 -3.793 4.757 1.00 0.00 C ATOM 216 O LYS A 16 -0.562 -2.710 5.125 1.00 0.00 O ATOM 217 CB LYS A 16 0.172 -4.085 2.285 1.00 0.00 C ATOM 218 CG LYS A 16 -0.334 -4.689 0.985 1.00 0.00 C ATOM 219 CD LYS A 16 0.608 -4.393 -0.170 1.00 0.00 C ATOM 220 CE LYS A 16 0.709 -5.573 -1.123 1.00 0.00 C ATOM 221 NZ LYS A 16 1.906 -6.413 -0.843 1.00 0.00 N ATOM 0 H LYS A 16 -2.291 -3.868 2.348 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.584 -5.562 3.653 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.172 -2.999 2.195 1.00 0.00 H new ATOM 0 HB3 LYS A 16 1.206 -4.392 2.440 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.441 -5.767 1.101 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.324 -4.293 0.759 1.00 0.00 H new ATOM 0 HD2 LYS A 16 0.256 -3.515 -0.712 1.00 0.00 H new ATOM 0 HD3 LYS A 16 1.597 -4.152 0.219 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.190 -6.184 -1.041 1.00 0.00 H new ATOM 0 HE3 LYS A 16 0.754 -5.208 -2.149 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.938 -7.207 -1.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 2.766 -5.837 -0.946 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 1.851 -6.783 0.128 1.00 0.00 H new ATOM 235 N PRO A 17 0.877 -4.412 5.428 1.00 0.00 N ATOM 236 CA PRO A 17 1.481 -3.849 6.642 1.00 0.00 C ATOM 237 C PRO A 17 2.198 -2.529 6.380 1.00 0.00 C ATOM 238 O PRO A 17 2.959 -2.405 5.421 1.00 0.00 O ATOM 239 CB PRO A 17 2.485 -4.921 7.080 1.00 0.00 C ATOM 240 CG PRO A 17 2.752 -5.726 5.854 1.00 0.00 C ATOM 241 CD PRO A 17 1.477 -5.706 5.062 1.00 0.00 C ATOM 0 HA PRO A 17 0.727 -3.620 7.395 1.00 0.00 H new ATOM 0 HB2 PRO A 17 3.401 -4.471 7.463 1.00 0.00 H new ATOM 0 HB3 PRO A 17 2.077 -5.541 7.878 1.00 0.00 H new ATOM 0 HG2 PRO A 17 3.575 -5.301 5.280 1.00 0.00 H new ATOM 0 HG3 PRO A 17 3.036 -6.746 6.111 1.00 0.00 H new ATOM 0 HD2 PRO A 17 1.667 -5.774 3.991 1.00 0.00 H new ATOM 0 HD3 PRO A 17 0.827 -6.540 5.324 1.00 0.00 H new ATOM 249 N ALA A 18 1.954 -1.545 7.244 1.00 0.00 N ATOM 250 CA ALA A 18 2.581 -0.234 7.111 1.00 0.00 C ATOM 251 C ALA A 18 4.081 -0.362 6.871 1.00 0.00 C ATOM 252 O ALA A 18 4.663 -1.427 7.074 1.00 0.00 O ATOM 253 CB ALA A 18 2.315 0.604 8.353 1.00 0.00 C ATOM 0 H ALA A 18 1.326 -1.632 8.043 1.00 0.00 H new ATOM 0 HA ALA A 18 2.143 0.264 6.246 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.788 1.580 8.242 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.240 0.734 8.481 1.00 0.00 H new ATOM 0 HB3 ALA A 18 2.726 0.099 9.227 1.00 0.00 H new ATOM 259 N GLY A 19 4.702 0.728 6.432 1.00 0.00 N ATOM 260 CA GLY A 19 6.128 0.709 6.166 1.00 0.00 C ATOM 261 C GLY A 19 6.505 -0.308 5.105 1.00 0.00 C ATOM 262 O GLY A 19 7.668 -0.695 4.993 1.00 0.00 O ATOM 0 H GLY A 19 4.244 1.622 6.256 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.448 1.700 5.845 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.664 0.484 7.088 1.00 0.00 H new ATOM 266 N THR A 20 5.519 -0.741 4.323 1.00 0.00 N ATOM 267 CA THR A 20 5.753 -1.717 3.265 1.00 0.00 C ATOM 268 C THR A 20 5.269 -1.179 1.924 1.00 0.00 C ATOM 269 O THR A 20 4.142 -0.699 1.808 1.00 0.00 O ATOM 270 CB THR A 20 5.038 -3.031 3.587 1.00 0.00 C ATOM 271 OG1 THR A 20 5.335 -3.453 4.906 1.00 0.00 O ATOM 272 CG2 THR A 20 5.407 -4.160 2.650 1.00 0.00 C ATOM 0 H THR A 20 4.551 -0.431 4.403 1.00 0.00 H new ATOM 0 HA THR A 20 6.825 -1.903 3.202 1.00 0.00 H new ATOM 0 HB THR A 20 3.976 -2.817 3.470 1.00 0.00 H new ATOM 0 HG1 THR A 20 4.631 -3.145 5.514 1.00 0.00 H new ATOM 0 HG21 THR A 20 4.865 -5.061 2.935 1.00 0.00 H new ATOM 0 HG22 THR A 20 5.144 -3.886 1.628 1.00 0.00 H new ATOM 0 HG23 THR A 20 6.479 -4.347 2.710 1.00 0.00 H new ATOM 280 N THR A 21 6.127 -1.261 0.913 1.00 0.00 N ATOM 281 CA THR A 21 5.782 -0.779 -0.419 1.00 0.00 C ATOM 282 C THR A 21 4.519 -1.458 -0.936 1.00 0.00 C ATOM 283 O THR A 21 4.421 -2.685 -0.951 1.00 0.00 O ATOM 284 CB THR A 21 6.940 -1.013 -1.388 1.00 0.00 C ATOM 285 OG1 THR A 21 6.700 -0.365 -2.624 1.00 0.00 O ATOM 286 CG2 THR A 21 7.187 -2.474 -1.677 1.00 0.00 C ATOM 0 H THR A 21 7.064 -1.656 0.990 1.00 0.00 H new ATOM 0 HA THR A 21 5.591 0.292 -0.350 1.00 0.00 H new ATOM 0 HB THR A 21 7.820 -0.602 -0.893 1.00 0.00 H new ATOM 0 HG1 THR A 21 6.417 0.559 -2.460 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.022 -2.572 -2.371 1.00 0.00 H new ATOM 0 HG22 THR A 21 7.425 -2.993 -0.749 1.00 0.00 H new ATOM 0 HG23 THR A 21 6.293 -2.913 -2.120 1.00 0.00 H new ATOM 294 N CYS A 22 3.557 -0.649 -1.358 1.00 0.00 N ATOM 295 CA CYS A 22 2.296 -1.164 -1.878 1.00 0.00 C ATOM 296 C CYS A 22 2.241 -1.031 -3.394 1.00 0.00 C ATOM 297 O CYS A 22 1.578 -1.815 -4.073 1.00 0.00 O ATOM 298 CB CYS A 22 1.117 -0.420 -1.250 1.00 0.00 C ATOM 299 SG CYS A 22 1.313 1.392 -1.203 1.00 0.00 S ATOM 0 H CYS A 22 3.625 0.369 -1.351 1.00 0.00 H new ATOM 0 HA CYS A 22 2.230 -2.220 -1.618 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.212 -0.662 -1.807 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.972 -0.785 -0.233 1.00 0.00 H new ATOM 304 N TRP A 23 2.939 -0.031 -3.917 1.00 0.00 N ATOM 305 CA TRP A 23 2.966 0.208 -5.352 1.00 0.00 C ATOM 306 C TRP A 23 4.189 -0.434 -5.992 1.00 0.00 C ATOM 307 O TRP A 23 4.076 -1.403 -6.744 1.00 0.00 O ATOM 308 CB TRP A 23 2.952 1.711 -5.636 1.00 0.00 C ATOM 309 CG TRP A 23 2.117 2.080 -6.823 1.00 0.00 C ATOM 310 CD1 TRP A 23 1.543 1.225 -7.715 1.00 0.00 C ATOM 311 CD2 TRP A 23 1.764 3.400 -7.246 1.00 0.00 C ATOM 312 NE1 TRP A 23 0.857 1.932 -8.672 1.00 0.00 N ATOM 313 CE2 TRP A 23 0.977 3.269 -8.404 1.00 0.00 C ATOM 314 CE3 TRP A 23 2.038 4.679 -6.760 1.00 0.00 C ATOM 315 CZ2 TRP A 23 0.461 4.368 -9.082 1.00 0.00 C ATOM 316 CZ3 TRP A 23 1.526 5.771 -7.433 1.00 0.00 C ATOM 317 CH2 TRP A 23 0.744 5.609 -8.584 1.00 0.00 C ATOM 0 H TRP A 23 3.493 0.627 -3.368 1.00 0.00 H new ATOM 0 HA TRP A 23 2.077 -0.247 -5.788 1.00 0.00 H new ATOM 0 HB2 TRP A 23 2.576 2.236 -4.758 1.00 0.00 H new ATOM 0 HB3 TRP A 23 3.974 2.053 -5.799 1.00 0.00 H new ATOM 0 HD1 TRP A 23 1.617 0.148 -7.675 1.00 0.00 H new ATOM 0 HE1 TRP A 23 0.342 1.527 -9.454 1.00 0.00 H new ATOM 0 HE3 TRP A 23 2.640 4.813 -5.873 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -0.142 4.245 -9.970 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 1.732 6.766 -7.066 1.00 0.00 H new ATOM 0 HH2 TRP A 23 0.357 6.482 -9.088 1.00 0.00 H new ATOM 328 N LYS A 24 5.357 0.114 -5.690 1.00 0.00 N ATOM 329 CA LYS A 24 6.608 -0.398 -6.234 1.00 0.00 C ATOM 330 C LYS A 24 6.604 -0.345 -7.759 1.00 0.00 C ATOM 331 O LYS A 24 7.271 -1.143 -8.418 1.00 0.00 O ATOM 332 CB LYS A 24 6.842 -1.835 -5.763 1.00 0.00 C ATOM 333 CG LYS A 24 8.271 -2.314 -5.957 1.00 0.00 C ATOM 334 CD LYS A 24 8.325 -3.809 -6.225 1.00 0.00 C ATOM 335 CE LYS A 24 8.095 -4.121 -7.695 1.00 0.00 C ATOM 336 NZ LYS A 24 9.361 -4.077 -8.477 1.00 0.00 N ATOM 0 H LYS A 24 5.465 0.916 -5.069 1.00 0.00 H new ATOM 0 HA LYS A 24 7.418 0.234 -5.870 1.00 0.00 H new ATOM 0 HB2 LYS A 24 6.583 -1.909 -4.707 1.00 0.00 H new ATOM 0 HB3 LYS A 24 6.168 -2.500 -6.304 1.00 0.00 H new ATOM 0 HG2 LYS A 24 8.726 -1.777 -6.789 1.00 0.00 H new ATOM 0 HG3 LYS A 24 8.858 -2.081 -5.069 1.00 0.00 H new ATOM 0 HD2 LYS A 24 9.295 -4.200 -5.917 1.00 0.00 H new ATOM 0 HD3 LYS A 24 7.571 -4.315 -5.622 1.00 0.00 H new ATOM 0 HE2 LYS A 24 7.644 -5.109 -7.790 1.00 0.00 H new ATOM 0 HE3 LYS A 24 7.386 -3.405 -8.111 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 9.161 -4.295 -9.474 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 9.779 -3.127 -8.408 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 10.029 -4.778 -8.096 1.00 0.00 H new ATOM 350 N THR A 25 5.851 0.600 -8.315 1.00 0.00 N ATOM 351 CA THR A 25 5.766 0.754 -9.763 1.00 0.00 C ATOM 352 C THR A 25 7.142 1.037 -10.357 1.00 0.00 C ATOM 353 O THR A 25 7.889 1.872 -9.847 1.00 0.00 O ATOM 354 CB THR A 25 4.796 1.881 -10.126 1.00 0.00 C ATOM 355 OG1 THR A 25 3.612 1.789 -9.357 1.00 0.00 O ATOM 356 CG2 THR A 25 4.394 1.881 -11.584 1.00 0.00 C ATOM 0 H THR A 25 5.292 1.269 -7.786 1.00 0.00 H new ATOM 0 HA THR A 25 5.392 -0.180 -10.182 1.00 0.00 H new ATOM 0 HB THR A 25 5.336 2.804 -9.915 1.00 0.00 H new ATOM 0 HG1 THR A 25 3.737 2.259 -8.506 1.00 0.00 H new ATOM 0 HG21 THR A 25 3.706 2.705 -11.772 1.00 0.00 H new ATOM 0 HG22 THR A 25 5.281 2.000 -12.206 1.00 0.00 H new ATOM 0 HG23 THR A 25 3.905 0.938 -11.827 1.00 0.00 H new ATOM 364 N SER A 26 7.471 0.335 -11.437 1.00 0.00 N ATOM 365 CA SER A 26 8.760 0.509 -12.102 1.00 0.00 C ATOM 366 C SER A 26 9.044 1.984 -12.374 1.00 0.00 C ATOM 367 O SER A 26 10.201 2.397 -12.458 1.00 0.00 O ATOM 368 CB SER A 26 8.789 -0.277 -13.414 1.00 0.00 C ATOM 369 OG SER A 26 8.082 0.406 -14.434 1.00 0.00 O ATOM 0 H SER A 26 6.864 -0.360 -11.871 1.00 0.00 H new ATOM 0 HA SER A 26 9.535 0.128 -11.437 1.00 0.00 H new ATOM 0 HB2 SER A 26 9.822 -0.433 -13.725 1.00 0.00 H new ATOM 0 HB3 SER A 26 8.350 -1.263 -13.261 1.00 0.00 H new ATOM 0 HG SER A 26 8.117 -0.116 -15.262 1.00 0.00 H new ATOM 375 N VAL A 27 7.983 2.772 -12.509 1.00 0.00 N ATOM 376 CA VAL A 27 8.119 4.198 -12.771 1.00 0.00 C ATOM 377 C VAL A 27 8.004 5.014 -11.486 1.00 0.00 C ATOM 378 O VAL A 27 8.471 6.151 -11.422 1.00 0.00 O ATOM 379 CB VAL A 27 7.056 4.688 -13.775 1.00 0.00 C ATOM 380 CG1 VAL A 27 5.655 4.487 -13.216 1.00 0.00 C ATOM 381 CG2 VAL A 27 7.289 6.149 -14.132 1.00 0.00 C ATOM 0 H VAL A 27 7.019 2.446 -12.441 1.00 0.00 H new ATOM 0 HA VAL A 27 9.111 4.345 -13.199 1.00 0.00 H new ATOM 0 HB VAL A 27 7.147 4.096 -14.685 1.00 0.00 H new ATOM 0 HG11 VAL A 27 4.920 4.839 -13.940 1.00 0.00 H new ATOM 0 HG12 VAL A 27 5.491 3.428 -13.018 1.00 0.00 H new ATOM 0 HG13 VAL A 27 5.549 5.050 -12.289 1.00 0.00 H new ATOM 0 HG21 VAL A 27 6.529 6.476 -14.841 1.00 0.00 H new ATOM 0 HG22 VAL A 27 7.229 6.758 -13.230 1.00 0.00 H new ATOM 0 HG23 VAL A 27 8.276 6.261 -14.581 1.00 0.00 H new ATOM 391 N SER A 28 7.373 4.436 -10.467 1.00 0.00 N ATOM 392 CA SER A 28 7.198 5.130 -9.196 1.00 0.00 C ATOM 393 C SER A 28 6.940 4.152 -8.052 1.00 0.00 C ATOM 394 O SER A 28 5.864 3.561 -7.958 1.00 0.00 O ATOM 395 CB SER A 28 6.038 6.121 -9.300 1.00 0.00 C ATOM 396 OG SER A 28 6.005 6.736 -10.576 1.00 0.00 O ATOM 0 H SER A 28 6.977 3.496 -10.496 1.00 0.00 H new ATOM 0 HA SER A 28 8.122 5.666 -8.978 1.00 0.00 H new ATOM 0 HB2 SER A 28 5.096 5.603 -9.118 1.00 0.00 H new ATOM 0 HB3 SER A 28 6.137 6.884 -8.528 1.00 0.00 H new ATOM 0 HG SER A 28 6.918 6.949 -10.860 1.00 0.00 H new ATOM 402 N SER A 29 7.928 3.997 -7.176 1.00 0.00 N ATOM 403 CA SER A 29 7.800 3.103 -6.030 1.00 0.00 C ATOM 404 C SER A 29 7.417 3.893 -4.783 1.00 0.00 C ATOM 405 O SER A 29 7.988 4.948 -4.507 1.00 0.00 O ATOM 406 CB SER A 29 9.109 2.347 -5.793 1.00 0.00 C ATOM 407 OG SER A 29 10.186 3.244 -5.586 1.00 0.00 O ATOM 0 H SER A 29 8.825 4.478 -7.238 1.00 0.00 H new ATOM 0 HA SER A 29 7.013 2.379 -6.243 1.00 0.00 H new ATOM 0 HB2 SER A 29 9.004 1.694 -4.926 1.00 0.00 H new ATOM 0 HB3 SER A 29 9.324 1.708 -6.649 1.00 0.00 H new ATOM 0 HG SER A 29 11.010 2.736 -5.435 1.00 0.00 H new ATOM 413 N HIS A 30 6.438 3.387 -4.040 1.00 0.00 N ATOM 414 CA HIS A 30 5.973 4.062 -2.834 1.00 0.00 C ATOM 415 C HIS A 30 5.888 3.100 -1.653 1.00 0.00 C ATOM 416 O HIS A 30 6.026 1.888 -1.814 1.00 0.00 O ATOM 417 CB HIS A 30 4.606 4.699 -3.088 1.00 0.00 C ATOM 418 CG HIS A 30 4.571 5.577 -4.300 1.00 0.00 C ATOM 419 ND1 HIS A 30 4.112 6.877 -4.278 1.00 0.00 N ATOM 420 CD2 HIS A 30 4.935 5.333 -5.581 1.00 0.00 C ATOM 421 CE1 HIS A 30 4.194 7.391 -5.493 1.00 0.00 C ATOM 422 NE2 HIS A 30 4.691 6.475 -6.302 1.00 0.00 N ATOM 0 H HIS A 30 5.953 2.515 -4.251 1.00 0.00 H new ATOM 0 HA HIS A 30 6.696 4.838 -2.583 1.00 0.00 H new ATOM 0 HB2 HIS A 30 3.862 3.910 -3.199 1.00 0.00 H new ATOM 0 HB3 HIS A 30 4.320 5.286 -2.215 1.00 0.00 H new ATOM 0 HD1 HIS A 30 3.764 7.366 -3.453 1.00 0.00 H new ATOM 0 HD2 HIS A 30 5.342 4.409 -5.965 1.00 0.00 H new ATOM 0 HE1 HIS A 30 3.903 8.392 -5.776 1.00 0.00 H new ATOM 431 N TYR A 31 5.656 3.654 -0.466 1.00 0.00 N ATOM 432 CA TYR A 31 5.547 2.855 0.750 1.00 0.00 C ATOM 433 C TYR A 31 4.182 3.050 1.403 1.00 0.00 C ATOM 434 O TYR A 31 3.715 4.179 1.554 1.00 0.00 O ATOM 435 CB TYR A 31 6.657 3.232 1.734 1.00 0.00 C ATOM 436 CG TYR A 31 7.797 2.239 1.771 1.00 0.00 C ATOM 437 CD1 TYR A 31 8.347 1.741 0.596 1.00 0.00 C ATOM 438 CD2 TYR A 31 8.323 1.801 2.979 1.00 0.00 C ATOM 439 CE1 TYR A 31 9.389 0.833 0.625 1.00 0.00 C ATOM 440 CE2 TYR A 31 9.365 0.893 3.017 1.00 0.00 C ATOM 441 CZ TYR A 31 9.894 0.413 1.838 1.00 0.00 C ATOM 442 OH TYR A 31 10.931 -0.491 1.871 1.00 0.00 O ATOM 0 H TYR A 31 5.540 4.657 -0.321 1.00 0.00 H new ATOM 0 HA TYR A 31 5.655 1.805 0.479 1.00 0.00 H new ATOM 0 HB2 TYR A 31 7.050 4.213 1.467 1.00 0.00 H new ATOM 0 HB3 TYR A 31 6.231 3.320 2.733 1.00 0.00 H new ATOM 0 HD1 TYR A 31 7.954 2.069 -0.355 1.00 0.00 H new ATOM 0 HD2 TYR A 31 7.911 2.176 3.904 1.00 0.00 H new ATOM 0 HE1 TYR A 31 9.805 0.455 -0.297 1.00 0.00 H new ATOM 0 HE2 TYR A 31 9.762 0.562 3.965 1.00 0.00 H new ATOM 0 HH TYR A 31 11.169 -0.682 2.802 1.00 0.00 H new ATOM 452 N CYS A 32 3.543 1.948 1.789 1.00 0.00 N ATOM 453 CA CYS A 32 2.233 2.018 2.422 1.00 0.00 C ATOM 454 C CYS A 32 2.365 2.237 3.923 1.00 0.00 C ATOM 455 O CYS A 32 3.437 2.053 4.499 1.00 0.00 O ATOM 456 CB CYS A 32 1.435 0.742 2.151 1.00 0.00 C ATOM 457 SG CYS A 32 -0.369 0.999 2.086 1.00 0.00 S ATOM 0 H CYS A 32 3.910 1.003 1.675 1.00 0.00 H new ATOM 0 HA CYS A 32 1.700 2.866 1.993 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.765 0.313 1.205 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.660 0.012 2.929 1.00 0.00 H new ATOM 462 N THR A 33 1.262 2.626 4.551 1.00 0.00 N ATOM 463 CA THR A 33 1.241 2.866 5.987 1.00 0.00 C ATOM 464 C THR A 33 0.241 1.938 6.668 1.00 0.00 C ATOM 465 O THR A 33 -0.199 2.198 7.788 1.00 0.00 O ATOM 466 CB THR A 33 0.881 4.326 6.279 1.00 0.00 C ATOM 467 OG1 THR A 33 -0.521 4.520 6.212 1.00 0.00 O ATOM 468 CG2 THR A 33 1.525 5.307 5.322 1.00 0.00 C ATOM 0 H THR A 33 0.368 2.782 4.086 1.00 0.00 H new ATOM 0 HA THR A 33 2.236 2.662 6.383 1.00 0.00 H new ATOM 0 HB THR A 33 1.261 4.520 7.282 1.00 0.00 H new ATOM 0 HG1 THR A 33 -0.731 5.458 6.403 1.00 0.00 H new ATOM 0 HG21 THR A 33 1.228 6.322 5.586 1.00 0.00 H new ATOM 0 HG22 THR A 33 2.610 5.219 5.385 1.00 0.00 H new ATOM 0 HG23 THR A 33 1.202 5.088 4.304 1.00 0.00 H new ATOM 476 N GLY A 34 -0.115 0.852 5.982 1.00 0.00 N ATOM 477 CA GLY A 34 -1.063 -0.102 6.534 1.00 0.00 C ATOM 478 C GLY A 34 -2.291 0.564 7.129 1.00 0.00 C ATOM 479 O GLY A 34 -2.705 0.236 8.241 1.00 0.00 O ATOM 0 H GLY A 34 0.237 0.617 5.054 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -1.374 -0.793 5.750 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -0.568 -0.695 7.303 1.00 0.00 H new ATOM 483 N ARG A 35 -2.873 1.502 6.387 1.00 0.00 N ATOM 484 CA ARG A 35 -4.060 2.214 6.851 1.00 0.00 C ATOM 485 C ARG A 35 -5.128 2.263 5.764 1.00 0.00 C ATOM 486 O ARG A 35 -6.303 2.000 6.020 1.00 0.00 O ATOM 487 CB ARG A 35 -3.691 3.634 7.284 1.00 0.00 C ATOM 488 CG ARG A 35 -3.301 3.741 8.749 1.00 0.00 C ATOM 489 CD ARG A 35 -3.279 5.187 9.216 1.00 0.00 C ATOM 490 NE ARG A 35 -3.559 5.306 10.645 1.00 0.00 N ATOM 491 CZ ARG A 35 -2.693 4.977 11.600 1.00 0.00 C ATOM 492 NH1 ARG A 35 -1.492 4.509 11.284 1.00 0.00 N ATOM 493 NH2 ARG A 35 -3.029 5.117 12.876 1.00 0.00 N ATOM 0 H ARG A 35 -2.543 1.786 5.465 1.00 0.00 H new ATOM 0 HA ARG A 35 -4.465 1.673 7.706 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -2.864 3.989 6.669 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -4.537 4.295 7.092 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -4.005 3.172 9.356 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -2.318 3.294 8.898 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -2.303 5.623 9.000 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -4.016 5.761 8.653 1.00 0.00 H new ATOM 0 HE ARG A 35 -4.472 5.662 10.927 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -1.229 4.400 10.305 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -0.832 4.258 12.020 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -3.951 5.477 13.124 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -2.366 4.865 13.609 1.00 0.00 H new ATOM 507 N SER A 36 -4.710 2.603 4.552 1.00 0.00 N ATOM 508 CA SER A 36 -5.626 2.690 3.421 1.00 0.00 C ATOM 509 C SER A 36 -5.053 1.973 2.202 1.00 0.00 C ATOM 510 O SER A 36 -3.844 1.762 2.108 1.00 0.00 O ATOM 511 CB SER A 36 -5.910 4.154 3.080 1.00 0.00 C ATOM 512 OG SER A 36 -4.880 4.700 2.273 1.00 0.00 O ATOM 0 H SER A 36 -3.740 2.824 4.326 1.00 0.00 H new ATOM 0 HA SER A 36 -6.559 2.202 3.702 1.00 0.00 H new ATOM 0 HB2 SER A 36 -6.864 4.230 2.558 1.00 0.00 H new ATOM 0 HB3 SER A 36 -6.002 4.733 3.999 1.00 0.00 H new ATOM 0 HG SER A 36 -5.086 5.636 2.068 1.00 0.00 H new ATOM 518 N CYS A 37 -5.926 1.603 1.270 1.00 0.00 N ATOM 519 CA CYS A 37 -5.499 0.914 0.059 1.00 0.00 C ATOM 520 C CYS A 37 -4.691 1.848 -0.832 1.00 0.00 C ATOM 521 O CYS A 37 -3.807 1.411 -1.569 1.00 0.00 O ATOM 522 CB CYS A 37 -6.710 0.377 -0.706 1.00 0.00 C ATOM 523 SG CYS A 37 -7.550 -1.018 0.111 1.00 0.00 S ATOM 0 H CYS A 37 -6.931 1.769 1.331 1.00 0.00 H new ATOM 0 HA CYS A 37 -4.867 0.075 0.349 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -7.426 1.187 -0.845 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -6.388 0.062 -1.699 1.00 0.00 H new ATOM 528 N GLU A 38 -4.999 3.138 -0.756 1.00 0.00 N ATOM 529 CA GLU A 38 -4.299 4.139 -1.553 1.00 0.00 C ATOM 530 C GLU A 38 -2.848 4.270 -1.102 1.00 0.00 C ATOM 531 O GLU A 38 -2.537 4.097 0.077 1.00 0.00 O ATOM 532 CB GLU A 38 -5.004 5.492 -1.445 1.00 0.00 C ATOM 533 CG GLU A 38 -4.867 6.350 -2.692 1.00 0.00 C ATOM 534 CD GLU A 38 -3.688 7.300 -2.620 1.00 0.00 C ATOM 535 OE1 GLU A 38 -3.371 7.770 -1.507 1.00 0.00 O ATOM 536 OE2 GLU A 38 -3.080 7.574 -3.677 1.00 0.00 O ATOM 0 H GLU A 38 -5.728 3.515 -0.151 1.00 0.00 H new ATOM 0 HA GLU A 38 -4.311 3.815 -2.594 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -6.062 5.326 -1.243 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -4.598 6.037 -0.593 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -4.755 5.704 -3.563 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -5.783 6.924 -2.836 1.00 0.00 H new ATOM 543 N CYS A 39 -1.964 4.575 -2.046 1.00 0.00 N ATOM 544 CA CYS A 39 -0.546 4.726 -1.742 1.00 0.00 C ATOM 545 C CYS A 39 -0.110 6.185 -1.878 1.00 0.00 C ATOM 546 O CYS A 39 -0.562 6.893 -2.778 1.00 0.00 O ATOM 547 CB CYS A 39 0.291 3.844 -2.671 1.00 0.00 C ATOM 548 SG CYS A 39 -0.071 2.064 -2.528 1.00 0.00 S ATOM 0 H CYS A 39 -2.204 4.722 -3.026 1.00 0.00 H new ATOM 0 HA CYS A 39 -0.386 4.413 -0.710 1.00 0.00 H new ATOM 0 HB2 CYS A 39 0.123 4.157 -3.701 1.00 0.00 H new ATOM 0 HB3 CYS A 39 1.347 4.008 -2.457 1.00 0.00 H new ATOM 553 N PRO A 40 0.779 6.654 -0.984 1.00 0.00 N ATOM 554 CA PRO A 40 1.273 8.035 -1.013 1.00 0.00 C ATOM 555 C PRO A 40 1.826 8.421 -2.379 1.00 0.00 C ATOM 556 O PRO A 40 1.834 7.613 -3.309 1.00 0.00 O ATOM 557 CB PRO A 40 2.388 8.039 0.035 1.00 0.00 C ATOM 558 CG PRO A 40 2.040 6.929 0.964 1.00 0.00 C ATOM 559 CD PRO A 40 1.373 5.878 0.122 1.00 0.00 C ATOM 0 HA PRO A 40 0.480 8.755 -0.811 1.00 0.00 H new ATOM 0 HB2 PRO A 40 3.363 7.879 -0.424 1.00 0.00 H new ATOM 0 HB3 PRO A 40 2.435 8.994 0.559 1.00 0.00 H new ATOM 0 HG2 PRO A 40 2.932 6.532 1.449 1.00 0.00 H new ATOM 0 HG3 PRO A 40 1.375 7.276 1.755 1.00 0.00 H new ATOM 0 HD2 PRO A 40 2.089 5.141 -0.243 1.00 0.00 H new ATOM 0 HD3 PRO A 40 0.614 5.334 0.684 1.00 0.00 H new ATOM 567 N SER A 41 2.289 9.660 -2.493 1.00 0.00 N ATOM 568 CA SER A 41 2.847 10.156 -3.746 1.00 0.00 C ATOM 569 C SER A 41 4.372 10.127 -3.714 1.00 0.00 C ATOM 570 O SER A 41 5.021 10.022 -4.755 1.00 0.00 O ATOM 571 CB SER A 41 2.358 11.580 -4.017 1.00 0.00 C ATOM 572 OG SER A 41 2.214 11.814 -5.408 1.00 0.00 O ATOM 0 H SER A 41 2.289 10.340 -1.733 1.00 0.00 H new ATOM 0 HA SER A 41 2.507 9.502 -4.549 1.00 0.00 H new ATOM 0 HB2 SER A 41 1.403 11.741 -3.517 1.00 0.00 H new ATOM 0 HB3 SER A 41 3.063 12.296 -3.596 1.00 0.00 H new ATOM 0 HG SER A 41 1.899 12.730 -5.555 1.00 0.00 H new ATOM 578 N TYR A 42 4.940 10.220 -2.516 1.00 0.00 N ATOM 579 CA TYR A 42 6.389 10.202 -2.355 1.00 0.00 C ATOM 580 C TYR A 42 6.892 8.780 -2.119 1.00 0.00 C ATOM 581 O TYR A 42 6.201 7.961 -1.513 1.00 0.00 O ATOM 582 CB TYR A 42 6.806 11.106 -1.192 1.00 0.00 C ATOM 583 CG TYR A 42 6.340 10.613 0.159 1.00 0.00 C ATOM 584 CD1 TYR A 42 7.127 9.751 0.913 1.00 0.00 C ATOM 585 CD2 TYR A 42 5.115 11.008 0.681 1.00 0.00 C ATOM 586 CE1 TYR A 42 6.706 9.297 2.149 1.00 0.00 C ATOM 587 CE2 TYR A 42 4.687 10.559 1.915 1.00 0.00 C ATOM 588 CZ TYR A 42 5.485 9.704 2.645 1.00 0.00 C ATOM 589 OH TYR A 42 5.063 9.254 3.875 1.00 0.00 O ATOM 0 H TYR A 42 4.419 10.309 -1.643 1.00 0.00 H new ATOM 0 HA TYR A 42 6.837 10.578 -3.275 1.00 0.00 H new ATOM 0 HB2 TYR A 42 7.893 11.192 -1.182 1.00 0.00 H new ATOM 0 HB3 TYR A 42 6.408 12.107 -1.361 1.00 0.00 H new ATOM 0 HD1 TYR A 42 8.083 9.430 0.527 1.00 0.00 H new ATOM 0 HD2 TYR A 42 4.487 11.677 0.112 1.00 0.00 H new ATOM 0 HE1 TYR A 42 7.330 8.628 2.723 1.00 0.00 H new ATOM 0 HE2 TYR A 42 3.732 10.876 2.306 1.00 0.00 H new ATOM 0 HH TYR A 42 4.183 9.635 4.078 1.00 0.00 H new ATOM 599 N PRO A 43 8.109 8.465 -2.597 1.00 0.00 N ATOM 600 CA PRO A 43 8.701 7.134 -2.434 1.00 0.00 C ATOM 601 C PRO A 43 9.130 6.862 -0.996 1.00 0.00 C ATOM 602 O PRO A 43 9.408 7.789 -0.235 1.00 0.00 O ATOM 603 CB PRO A 43 9.919 7.174 -3.357 1.00 0.00 C ATOM 604 CG PRO A 43 10.292 8.614 -3.424 1.00 0.00 C ATOM 605 CD PRO A 43 9.002 9.382 -3.332 1.00 0.00 C ATOM 0 HA PRO A 43 7.993 6.340 -2.673 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.736 6.571 -2.961 1.00 0.00 H new ATOM 0 HB3 PRO A 43 9.681 6.780 -4.345 1.00 0.00 H new ATOM 0 HG2 PRO A 43 10.964 8.881 -2.608 1.00 0.00 H new ATOM 0 HG3 PRO A 43 10.814 8.839 -4.354 1.00 0.00 H new ATOM 0 HD2 PRO A 43 9.133 10.326 -2.802 1.00 0.00 H new ATOM 0 HD3 PRO A 43 8.607 9.623 -4.319 1.00 0.00 H new