USER MOD reduce.3.24.130724 H: found=0, std=0, add=265, rem=0, adj=16 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 68:sc= 0.169 USER MOD Set 1.2: A 30 HIS : no HE2:sc= -4.59! C(o=-4.4!,f=-5.9!) USER MOD Set 2.1: A 25 THR OG1 : rot 180:sc= -0.0791 USER MOD Set 2.2: A 26 SER OG : rot 180:sc= 0.0614 USER MOD Single : A 6 THR OG1 : rot -39:sc= 0.32 USER MOD Single : A 12 GLN : amide:sc= -0.254 K(o=-0.25,f=-2.5!) USER MOD Single : A 13 CYS SG : rot -41:sc= -0.124 USER MOD Single : A 14 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.00886) USER MOD Single : A 16 LYS NZ :NH3+ 149:sc= -0.0303 (180deg=-0.966) USER MOD Single : A 20 THR OG1 : rot -150:sc= -0.204 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.115 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= -0.291 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 -9.807 -2.610 -1.314 1.00 0.00 N ATOM 67 CA THR A 6 -8.918 -2.953 -2.418 1.00 0.00 C ATOM 68 C THR A 6 -8.059 -1.759 -2.822 1.00 0.00 C ATOM 69 O THR A 6 -8.486 -0.609 -2.715 1.00 0.00 O ATOM 70 CB THR A 6 -9.728 -3.442 -3.619 1.00 0.00 C ATOM 71 OG1 THR A 6 -10.864 -2.621 -3.825 1.00 0.00 O ATOM 72 CG2 THR A 6 -10.212 -4.868 -3.475 1.00 0.00 C ATOM 0 HA THR A 6 -8.258 -3.753 -2.082 1.00 0.00 H new ATOM 0 HB THR A 6 -9.045 -3.392 -4.467 1.00 0.00 H new ATOM 0 HG1 THR A 6 -11.246 -2.368 -2.959 1.00 0.00 H new ATOM 0 HG21 THR A 6 -10.779 -5.151 -4.362 1.00 0.00 H new ATOM 0 HG22 THR A 6 -9.356 -5.533 -3.365 1.00 0.00 H new ATOM 0 HG23 THR A 6 -10.850 -4.949 -2.595 1.00 0.00 H new ATOM 80 N GLY A 7 -6.847 -2.041 -3.287 1.00 0.00 N ATOM 81 CA GLY A 7 -5.946 -0.982 -3.701 1.00 0.00 C ATOM 82 C GLY A 7 -4.493 -1.420 -3.697 1.00 0.00 C ATOM 83 O GLY A 7 -4.203 -2.612 -3.598 1.00 0.00 O ATOM 0 H GLY A 7 -6.472 -2.985 -3.385 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.219 -0.648 -4.702 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.066 -0.127 -3.036 1.00 0.00 H new ATOM 87 N PRO A 8 -3.549 -0.470 -3.808 1.00 0.00 N ATOM 88 CA PRO A 8 -2.115 -0.777 -3.820 1.00 0.00 C ATOM 89 C PRO A 8 -1.605 -1.253 -2.460 1.00 0.00 C ATOM 90 O PRO A 8 -0.893 -2.254 -2.372 1.00 0.00 O ATOM 91 CB PRO A 8 -1.470 0.559 -4.202 1.00 0.00 C ATOM 92 CG PRO A 8 -2.447 1.591 -3.757 1.00 0.00 C ATOM 93 CD PRO A 8 -3.807 0.977 -3.936 1.00 0.00 C ATOM 0 HA PRO A 8 -1.879 -1.591 -4.506 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -0.506 0.688 -3.710 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -1.291 0.620 -5.275 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -2.277 1.866 -2.716 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -2.349 2.502 -4.348 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -4.509 1.328 -3.180 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -4.235 1.224 -4.908 1.00 0.00 H new ATOM 101 N CYS A 9 -1.971 -0.534 -1.402 1.00 0.00 N ATOM 102 CA CYS A 9 -1.547 -0.891 -0.049 1.00 0.00 C ATOM 103 C CYS A 9 -2.040 -2.285 0.324 1.00 0.00 C ATOM 104 O CYS A 9 -1.253 -3.224 0.439 1.00 0.00 O ATOM 105 CB CYS A 9 -2.066 0.137 0.961 1.00 0.00 C ATOM 106 SG CYS A 9 -0.756 1.063 1.825 1.00 0.00 S ATOM 0 H CYS A 9 -2.559 0.298 -1.454 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.457 -0.892 -0.025 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.714 0.844 0.443 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.681 -0.376 1.701 1.00 0.00 H new ATOM 111 N CYS A 10 -3.348 -2.413 0.514 1.00 0.00 N ATOM 112 CA CYS A 10 -3.949 -3.693 0.876 1.00 0.00 C ATOM 113 C CYS A 10 -3.577 -4.776 -0.133 1.00 0.00 C ATOM 114 O CYS A 10 -3.763 -4.607 -1.338 1.00 0.00 O ATOM 115 CB CYS A 10 -5.472 -3.564 0.965 1.00 0.00 C ATOM 116 SG CYS A 10 -6.221 -2.574 -0.370 1.00 0.00 S ATOM 0 H CYS A 10 -4.014 -1.646 0.423 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.560 -3.982 1.852 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.911 -4.562 0.951 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -5.731 -3.115 1.924 1.00 0.00 H new ATOM 121 N ARG A 11 -3.048 -5.888 0.369 1.00 0.00 N ATOM 122 CA ARG A 11 -2.646 -6.999 -0.486 1.00 0.00 C ATOM 123 C ARG A 11 -3.821 -7.516 -1.307 1.00 0.00 C ATOM 124 O ARG A 11 -3.642 -8.041 -2.405 1.00 0.00 O ATOM 125 CB ARG A 11 -2.060 -8.133 0.357 1.00 0.00 C ATOM 126 CG ARG A 11 -3.060 -8.756 1.318 1.00 0.00 C ATOM 127 CD ARG A 11 -2.619 -10.141 1.761 1.00 0.00 C ATOM 128 NE ARG A 11 -3.751 -11.050 1.925 1.00 0.00 N ATOM 129 CZ ARG A 11 -4.402 -11.613 0.910 1.00 0.00 C ATOM 130 NH1 ARG A 11 -4.038 -11.364 -0.342 1.00 0.00 N ATOM 131 NH2 ARG A 11 -5.421 -12.429 1.147 1.00 0.00 N ATOM 0 H ARG A 11 -2.888 -6.043 1.364 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.884 -6.633 -1.174 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -1.676 -8.907 -0.307 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -1.212 -7.751 0.925 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -3.176 -8.114 2.191 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -4.036 -8.820 0.838 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -1.927 -10.553 1.027 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -2.076 -10.064 2.703 1.00 0.00 H new ATOM 0 HE ARG A 11 -4.060 -11.266 2.873 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -3.255 -10.738 -0.531 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -4.541 -11.799 -1.115 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -5.705 -12.625 2.107 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -5.920 -12.861 0.369 1.00 0.00 H new ATOM 145 N GLN A 12 -5.020 -7.359 -0.762 1.00 0.00 N ATOM 146 CA GLN A 12 -6.241 -7.803 -1.426 1.00 0.00 C ATOM 147 C GLN A 12 -7.434 -7.636 -0.493 1.00 0.00 C ATOM 148 O GLN A 12 -8.558 -7.408 -0.938 1.00 0.00 O ATOM 149 CB GLN A 12 -6.121 -9.269 -1.859 1.00 0.00 C ATOM 150 CG GLN A 12 -7.397 -9.835 -2.463 1.00 0.00 C ATOM 151 CD GLN A 12 -7.124 -10.850 -3.557 1.00 0.00 C ATOM 152 OE1 GLN A 12 -5.975 -11.083 -3.931 1.00 0.00 O ATOM 153 NE2 GLN A 12 -8.184 -11.460 -4.075 1.00 0.00 N ATOM 0 H GLN A 12 -5.175 -6.923 0.147 1.00 0.00 H new ATOM 0 HA GLN A 12 -6.391 -7.189 -2.314 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -5.314 -9.359 -2.587 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -5.840 -9.872 -0.995 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -7.990 -10.304 -1.677 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -7.995 -9.020 -2.870 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -9.119 -11.235 -3.734 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -8.063 -12.153 -4.814 1.00 0.00 H new ATOM 162 N CYS A 13 -7.175 -7.750 0.805 1.00 0.00 N ATOM 163 CA CYS A 13 -8.226 -7.611 1.807 1.00 0.00 C ATOM 164 C CYS A 13 -7.650 -7.188 3.158 1.00 0.00 C ATOM 165 O CYS A 13 -8.261 -7.419 4.202 1.00 0.00 O ATOM 166 CB CYS A 13 -8.996 -8.927 1.953 1.00 0.00 C ATOM 167 SG CYS A 13 -10.467 -8.818 3.025 1.00 0.00 S ATOM 0 H CYS A 13 -6.248 -7.938 1.188 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.910 -6.832 1.471 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -9.305 -9.265 0.964 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -8.324 -9.686 2.354 1.00 0.00 H new ATOM 0 HG CYS A 13 -10.191 -8.092 4.067 1.00 0.00 H new ATOM 172 N LYS A 14 -6.474 -6.566 3.138 1.00 0.00 N ATOM 173 CA LYS A 14 -5.836 -6.117 4.367 1.00 0.00 C ATOM 174 C LYS A 14 -4.685 -5.168 4.061 1.00 0.00 C ATOM 175 O LYS A 14 -3.702 -5.555 3.428 1.00 0.00 O ATOM 176 CB LYS A 14 -5.326 -7.315 5.170 1.00 0.00 C ATOM 177 CG LYS A 14 -4.883 -6.959 6.579 1.00 0.00 C ATOM 178 CD LYS A 14 -4.793 -8.192 7.463 1.00 0.00 C ATOM 179 CE LYS A 14 -5.267 -7.899 8.878 1.00 0.00 C ATOM 180 NZ LYS A 14 -4.428 -6.864 9.542 1.00 0.00 N ATOM 0 H LYS A 14 -5.948 -6.363 2.288 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.578 -5.583 4.960 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -6.113 -8.067 5.225 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.489 -7.768 4.639 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.912 -6.465 6.542 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.586 -6.249 7.014 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.396 -8.993 7.035 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.763 -8.548 7.489 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -6.304 -7.563 8.851 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -5.244 -8.817 9.466 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.741 -6.742 10.526 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.432 -7.164 9.530 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.523 -5.961 9.034 1.00 0.00 H new ATOM 194 N LEU A 15 -4.812 -3.924 4.518 1.00 0.00 N ATOM 195 CA LEU A 15 -3.778 -2.915 4.297 1.00 0.00 C ATOM 196 C LEU A 15 -2.395 -3.491 4.583 1.00 0.00 C ATOM 197 O LEU A 15 -2.105 -3.899 5.707 1.00 0.00 O ATOM 198 CB LEU A 15 -4.028 -1.693 5.185 1.00 0.00 C ATOM 199 CG LEU A 15 -4.626 -2.001 6.561 1.00 0.00 C ATOM 200 CD1 LEU A 15 -3.939 -1.179 7.641 1.00 0.00 C ATOM 201 CD2 LEU A 15 -6.125 -1.738 6.561 1.00 0.00 C ATOM 0 H LEU A 15 -5.620 -3.590 5.043 1.00 0.00 H new ATOM 0 HA LEU A 15 -3.819 -2.608 3.252 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -3.084 -1.166 5.326 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -4.697 -1.012 4.659 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.461 -3.056 6.778 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -4.378 -1.413 8.611 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -2.875 -1.417 7.658 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -4.070 -0.118 7.429 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -6.534 -1.962 7.546 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -6.311 -0.691 6.321 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -6.606 -2.372 5.816 1.00 0.00 H new ATOM 213 N LYS A 16 -1.549 -3.533 3.555 1.00 0.00 N ATOM 214 CA LYS A 16 -0.199 -4.073 3.695 1.00 0.00 C ATOM 215 C LYS A 16 0.465 -3.580 4.981 1.00 0.00 C ATOM 216 O LYS A 16 0.141 -2.505 5.484 1.00 0.00 O ATOM 217 CB LYS A 16 0.657 -3.688 2.486 1.00 0.00 C ATOM 218 CG LYS A 16 0.752 -4.782 1.435 1.00 0.00 C ATOM 219 CD LYS A 16 1.311 -4.249 0.126 1.00 0.00 C ATOM 220 CE LYS A 16 0.683 -4.943 -1.072 1.00 0.00 C ATOM 221 NZ LYS A 16 1.656 -5.122 -2.184 1.00 0.00 N ATOM 0 H LYS A 16 -1.775 -3.200 2.618 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.279 -5.159 3.746 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.241 -2.791 2.028 1.00 0.00 H new ATOM 0 HB3 LYS A 16 1.661 -3.436 2.828 1.00 0.00 H new ATOM 0 HG2 LYS A 16 1.388 -5.587 1.803 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.236 -5.210 1.263 1.00 0.00 H new ATOM 0 HD2 LYS A 16 1.130 -3.176 0.062 1.00 0.00 H new ATOM 0 HD3 LYS A 16 2.391 -4.392 0.106 1.00 0.00 H new ATOM 0 HE2 LYS A 16 0.298 -5.916 -0.767 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -0.168 -4.360 -1.425 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.422 -5.985 -2.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 1.611 -4.301 -2.821 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.617 -5.205 -1.795 1.00 0.00 H new ATOM 235 N PRO A 17 1.405 -4.366 5.533 1.00 0.00 N ATOM 236 CA PRO A 17 2.112 -4.006 6.767 1.00 0.00 C ATOM 237 C PRO A 17 2.951 -2.743 6.609 1.00 0.00 C ATOM 238 O PRO A 17 3.748 -2.627 5.678 1.00 0.00 O ATOM 239 CB PRO A 17 3.013 -5.215 7.038 1.00 0.00 C ATOM 240 CG PRO A 17 3.148 -5.900 5.721 1.00 0.00 C ATOM 241 CD PRO A 17 1.852 -5.665 5.001 1.00 0.00 C ATOM 0 HA PRO A 17 1.418 -3.788 7.579 1.00 0.00 H new ATOM 0 HB2 PRO A 17 3.985 -4.905 7.423 1.00 0.00 H new ATOM 0 HB3 PRO A 17 2.572 -5.877 7.783 1.00 0.00 H new ATOM 0 HG2 PRO A 17 3.988 -5.497 5.155 1.00 0.00 H new ATOM 0 HG3 PRO A 17 3.334 -6.966 5.852 1.00 0.00 H new ATOM 0 HD2 PRO A 17 1.991 -5.632 3.920 1.00 0.00 H new ATOM 0 HD3 PRO A 17 1.129 -6.455 5.205 1.00 0.00 H new ATOM 249 N ALA A 18 2.769 -1.798 7.528 1.00 0.00 N ATOM 250 CA ALA A 18 3.511 -0.542 7.496 1.00 0.00 C ATOM 251 C ALA A 18 5.010 -0.790 7.356 1.00 0.00 C ATOM 252 O ALA A 18 5.650 -1.317 8.265 1.00 0.00 O ATOM 253 CB ALA A 18 3.224 0.271 8.749 1.00 0.00 C ATOM 0 H ALA A 18 2.113 -1.879 8.305 1.00 0.00 H new ATOM 0 HA ALA A 18 3.181 0.023 6.624 1.00 0.00 H new ATOM 0 HB1 ALA A 18 3.784 1.206 8.712 1.00 0.00 H new ATOM 0 HB2 ALA A 18 2.157 0.489 8.805 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.525 -0.298 9.629 1.00 0.00 H new ATOM 259 N GLY A 19 5.562 -0.409 6.209 1.00 0.00 N ATOM 260 CA GLY A 19 6.980 -0.601 5.967 1.00 0.00 C ATOM 261 C GLY A 19 7.245 -1.614 4.869 1.00 0.00 C ATOM 262 O GLY A 19 8.301 -2.246 4.840 1.00 0.00 O ATOM 0 H GLY A 19 5.052 0.030 5.442 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.432 0.353 5.695 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.462 -0.932 6.887 1.00 0.00 H new ATOM 266 N THR A 20 6.283 -1.767 3.964 1.00 0.00 N ATOM 267 CA THR A 20 6.414 -2.708 2.859 1.00 0.00 C ATOM 268 C THR A 20 5.938 -2.078 1.553 1.00 0.00 C ATOM 269 O THR A 20 4.905 -1.411 1.516 1.00 0.00 O ATOM 270 CB THR A 20 5.613 -3.979 3.150 1.00 0.00 C ATOM 271 OG1 THR A 20 6.078 -4.605 4.332 1.00 0.00 O ATOM 272 CG2 THR A 20 5.677 -5.001 2.035 1.00 0.00 C ATOM 0 H THR A 20 5.404 -1.250 3.975 1.00 0.00 H new ATOM 0 HA THR A 20 7.467 -2.968 2.753 1.00 0.00 H new ATOM 0 HB THR A 20 4.580 -3.648 3.256 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.938 -5.573 4.267 1.00 0.00 H new ATOM 0 HG21 THR A 20 5.087 -5.876 2.309 1.00 0.00 H new ATOM 0 HG22 THR A 20 5.277 -4.566 1.119 1.00 0.00 H new ATOM 0 HG23 THR A 20 6.713 -5.298 1.873 1.00 0.00 H new ATOM 280 N THR A 21 6.698 -2.294 0.483 1.00 0.00 N ATOM 281 CA THR A 21 6.350 -1.746 -0.824 1.00 0.00 C ATOM 282 C THR A 21 4.960 -2.207 -1.251 1.00 0.00 C ATOM 283 O THR A 21 4.670 -3.403 -1.271 1.00 0.00 O ATOM 284 CB THR A 21 7.387 -2.157 -1.872 1.00 0.00 C ATOM 285 OG1 THR A 21 8.403 -2.958 -1.293 1.00 0.00 O ATOM 286 CG2 THR A 21 8.057 -0.974 -2.536 1.00 0.00 C ATOM 0 H THR A 21 7.557 -2.844 0.495 1.00 0.00 H new ATOM 0 HA THR A 21 6.345 -0.659 -0.745 1.00 0.00 H new ATOM 0 HB THR A 21 6.832 -2.716 -2.625 1.00 0.00 H new ATOM 0 HG1 THR A 21 9.053 -3.210 -1.982 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.781 -1.330 -3.269 1.00 0.00 H new ATOM 0 HG22 THR A 21 7.305 -0.364 -3.036 1.00 0.00 H new ATOM 0 HG23 THR A 21 8.568 -0.375 -1.782 1.00 0.00 H new ATOM 294 N CYS A 22 4.103 -1.248 -1.585 1.00 0.00 N ATOM 295 CA CYS A 22 2.741 -1.554 -2.004 1.00 0.00 C ATOM 296 C CYS A 22 2.550 -1.301 -3.494 1.00 0.00 C ATOM 297 O CYS A 22 1.727 -1.947 -4.141 1.00 0.00 O ATOM 298 CB CYS A 22 1.742 -0.713 -1.211 1.00 0.00 C ATOM 299 SG CYS A 22 1.902 1.084 -1.477 1.00 0.00 S ATOM 0 H CYS A 22 4.328 -0.253 -1.574 1.00 0.00 H new ATOM 0 HA CYS A 22 2.564 -2.612 -1.808 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.731 -1.020 -1.480 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.868 -0.925 -0.149 1.00 0.00 H new ATOM 304 N TRP A 23 3.303 -0.349 -4.031 1.00 0.00 N ATOM 305 CA TRP A 23 3.197 -0.008 -5.443 1.00 0.00 C ATOM 306 C TRP A 23 4.368 -0.557 -6.245 1.00 0.00 C ATOM 307 O TRP A 23 4.219 -1.514 -7.006 1.00 0.00 O ATOM 308 CB TRP A 23 3.110 1.510 -5.617 1.00 0.00 C ATOM 309 CG TRP A 23 2.059 1.935 -6.595 1.00 0.00 C ATOM 310 CD1 TRP A 23 1.370 1.133 -7.459 1.00 0.00 C ATOM 311 CD2 TRP A 23 1.581 3.265 -6.813 1.00 0.00 C ATOM 312 NE1 TRP A 23 0.487 1.883 -8.196 1.00 0.00 N ATOM 313 CE2 TRP A 23 0.599 3.194 -7.818 1.00 0.00 C ATOM 314 CE3 TRP A 23 1.885 4.509 -6.254 1.00 0.00 C ATOM 315 CZ2 TRP A 23 -0.080 4.318 -8.274 1.00 0.00 C ATOM 316 CZ3 TRP A 23 1.211 5.625 -6.710 1.00 0.00 C ATOM 317 CH2 TRP A 23 0.238 5.523 -7.711 1.00 0.00 C ATOM 0 H TRP A 23 3.990 0.198 -3.513 1.00 0.00 H new ATOM 0 HA TRP A 23 2.286 -0.469 -5.824 1.00 0.00 H new ATOM 0 HB2 TRP A 23 2.903 1.968 -4.650 1.00 0.00 H new ATOM 0 HB3 TRP A 23 4.078 1.887 -5.948 1.00 0.00 H new ATOM 0 HD1 TRP A 23 1.500 0.065 -7.549 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -0.148 1.523 -8.908 1.00 0.00 H new ATOM 0 HE3 TRP A 23 2.633 4.596 -5.480 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -0.832 4.242 -9.046 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 1.439 6.592 -6.287 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -0.272 6.414 -8.046 1.00 0.00 H new ATOM 328 N LYS A 24 5.529 0.061 -6.081 1.00 0.00 N ATOM 329 CA LYS A 24 6.723 -0.359 -6.803 1.00 0.00 C ATOM 330 C LYS A 24 6.484 -0.316 -8.310 1.00 0.00 C ATOM 331 O LYS A 24 7.063 -1.100 -9.063 1.00 0.00 O ATOM 332 CB LYS A 24 7.132 -1.770 -6.377 1.00 0.00 C ATOM 333 CG LYS A 24 8.448 -2.231 -6.981 1.00 0.00 C ATOM 334 CD LYS A 24 9.196 -3.163 -6.041 1.00 0.00 C ATOM 335 CE LYS A 24 10.698 -2.941 -6.116 1.00 0.00 C ATOM 336 NZ LYS A 24 11.170 -1.982 -5.080 1.00 0.00 N ATOM 0 H LYS A 24 5.670 0.854 -5.455 1.00 0.00 H new ATOM 0 HA LYS A 24 7.530 0.332 -6.560 1.00 0.00 H new ATOM 0 HB2 LYS A 24 7.209 -1.804 -5.290 1.00 0.00 H new ATOM 0 HB3 LYS A 24 6.346 -2.469 -6.663 1.00 0.00 H new ATOM 0 HG2 LYS A 24 8.257 -2.741 -7.925 1.00 0.00 H new ATOM 0 HG3 LYS A 24 9.069 -1.364 -7.207 1.00 0.00 H new ATOM 0 HD2 LYS A 24 8.854 -3.002 -5.019 1.00 0.00 H new ATOM 0 HD3 LYS A 24 8.967 -4.198 -6.295 1.00 0.00 H new ATOM 0 HE2 LYS A 24 11.212 -3.894 -5.990 1.00 0.00 H new ATOM 0 HE3 LYS A 24 10.960 -2.565 -7.105 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 12.199 -1.858 -5.165 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 10.698 -1.065 -5.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 10.943 -2.352 -4.135 1.00 0.00 H new ATOM 350 N THR A 25 5.623 0.604 -8.745 1.00 0.00 N ATOM 351 CA THR A 25 5.303 0.747 -10.163 1.00 0.00 C ATOM 352 C THR A 25 6.575 0.915 -10.994 1.00 0.00 C ATOM 353 O THR A 25 7.672 1.043 -10.451 1.00 0.00 O ATOM 354 CB THR A 25 4.357 1.934 -10.382 1.00 0.00 C ATOM 355 OG1 THR A 25 3.837 1.927 -11.702 1.00 0.00 O ATOM 356 CG2 THR A 25 5.016 3.275 -10.151 1.00 0.00 C ATOM 0 H THR A 25 5.135 1.260 -8.135 1.00 0.00 H new ATOM 0 HA THR A 25 4.800 -0.163 -10.492 1.00 0.00 H new ATOM 0 HB THR A 25 3.562 1.809 -9.647 1.00 0.00 H new ATOM 0 HG1 THR A 25 3.235 2.691 -11.820 1.00 0.00 H new ATOM 0 HG21 THR A 25 4.291 4.071 -10.323 1.00 0.00 H new ATOM 0 HG22 THR A 25 5.379 3.330 -9.125 1.00 0.00 H new ATOM 0 HG23 THR A 25 5.854 3.392 -10.839 1.00 0.00 H new ATOM 364 N SER A 26 6.420 0.897 -12.313 1.00 0.00 N ATOM 365 CA SER A 26 7.552 1.029 -13.226 1.00 0.00 C ATOM 366 C SER A 26 8.292 2.355 -13.045 1.00 0.00 C ATOM 367 O SER A 26 9.435 2.493 -13.481 1.00 0.00 O ATOM 368 CB SER A 26 7.076 0.899 -14.674 1.00 0.00 C ATOM 369 OG SER A 26 5.748 1.371 -14.819 1.00 0.00 O ATOM 0 H SER A 26 5.518 0.792 -12.777 1.00 0.00 H new ATOM 0 HA SER A 26 8.251 0.226 -12.991 1.00 0.00 H new ATOM 0 HB2 SER A 26 7.739 1.463 -15.330 1.00 0.00 H new ATOM 0 HB3 SER A 26 7.131 -0.144 -14.986 1.00 0.00 H new ATOM 0 HG SER A 26 5.468 1.279 -15.754 1.00 0.00 H new ATOM 375 N VAL A 27 7.647 3.331 -12.411 1.00 0.00 N ATOM 376 CA VAL A 27 8.271 4.635 -12.199 1.00 0.00 C ATOM 377 C VAL A 27 7.692 5.342 -10.976 1.00 0.00 C ATOM 378 O VAL A 27 7.349 6.524 -11.033 1.00 0.00 O ATOM 379 CB VAL A 27 8.102 5.546 -13.432 1.00 0.00 C ATOM 380 CG1 VAL A 27 8.909 6.825 -13.266 1.00 0.00 C ATOM 381 CG2 VAL A 27 8.510 4.813 -14.701 1.00 0.00 C ATOM 0 H VAL A 27 6.701 3.246 -12.038 1.00 0.00 H new ATOM 0 HA VAL A 27 9.332 4.448 -12.033 1.00 0.00 H new ATOM 0 HB VAL A 27 7.049 5.815 -13.518 1.00 0.00 H new ATOM 0 HG11 VAL A 27 8.777 7.455 -14.146 1.00 0.00 H new ATOM 0 HG12 VAL A 27 8.564 7.360 -12.381 1.00 0.00 H new ATOM 0 HG13 VAL A 27 9.964 6.577 -13.152 1.00 0.00 H new ATOM 0 HG21 VAL A 27 8.383 5.473 -15.559 1.00 0.00 H new ATOM 0 HG22 VAL A 27 9.555 4.511 -14.627 1.00 0.00 H new ATOM 0 HG23 VAL A 27 7.885 3.929 -14.828 1.00 0.00 H new ATOM 391 N SER A 28 7.585 4.613 -9.871 1.00 0.00 N ATOM 392 CA SER A 28 7.047 5.170 -8.631 1.00 0.00 C ATOM 393 C SER A 28 6.823 4.076 -7.592 1.00 0.00 C ATOM 394 O SER A 28 5.758 3.460 -7.544 1.00 0.00 O ATOM 395 CB SER A 28 5.731 5.909 -8.900 1.00 0.00 C ATOM 396 OG SER A 28 5.882 7.305 -8.711 1.00 0.00 O ATOM 0 H SER A 28 7.863 3.634 -9.806 1.00 0.00 H new ATOM 0 HA SER A 28 7.778 5.877 -8.238 1.00 0.00 H new ATOM 0 HB2 SER A 28 5.401 5.711 -9.920 1.00 0.00 H new ATOM 0 HB3 SER A 28 4.955 5.531 -8.234 1.00 0.00 H new ATOM 0 HG SER A 28 6.466 7.668 -9.409 1.00 0.00 H new ATOM 402 N SER A 29 7.830 3.839 -6.758 1.00 0.00 N ATOM 403 CA SER A 29 7.734 2.819 -5.721 1.00 0.00 C ATOM 404 C SER A 29 7.378 3.444 -4.376 1.00 0.00 C ATOM 405 O SER A 29 8.149 4.226 -3.820 1.00 0.00 O ATOM 406 CB SER A 29 9.052 2.050 -5.608 1.00 0.00 C ATOM 407 OG SER A 29 9.595 1.778 -6.888 1.00 0.00 O ATOM 0 H SER A 29 8.719 4.338 -6.780 1.00 0.00 H new ATOM 0 HA SER A 29 6.941 2.125 -6.000 1.00 0.00 H new ATOM 0 HB2 SER A 29 9.766 2.630 -5.022 1.00 0.00 H new ATOM 0 HB3 SER A 29 8.886 1.115 -5.074 1.00 0.00 H new ATOM 0 HG SER A 29 10.438 1.288 -6.788 1.00 0.00 H new ATOM 413 N HIS A 30 6.205 3.094 -3.859 1.00 0.00 N ATOM 414 CA HIS A 30 5.745 3.620 -2.579 1.00 0.00 C ATOM 415 C HIS A 30 5.523 2.493 -1.576 1.00 0.00 C ATOM 416 O HIS A 30 5.151 1.381 -1.948 1.00 0.00 O ATOM 417 CB HIS A 30 4.451 4.413 -2.766 1.00 0.00 C ATOM 418 CG HIS A 30 4.526 5.429 -3.863 1.00 0.00 C ATOM 419 ND1 HIS A 30 4.093 6.730 -3.716 1.00 0.00 N ATOM 420 CD2 HIS A 30 4.990 5.329 -5.131 1.00 0.00 C ATOM 421 CE1 HIS A 30 4.286 7.386 -4.847 1.00 0.00 C ATOM 422 NE2 HIS A 30 4.829 6.558 -5.721 1.00 0.00 N ATOM 0 H HIS A 30 5.555 2.448 -4.307 1.00 0.00 H new ATOM 0 HA HIS A 30 6.517 4.283 -2.188 1.00 0.00 H new ATOM 0 HB2 HIS A 30 3.637 3.720 -2.979 1.00 0.00 H new ATOM 0 HB3 HIS A 30 4.205 4.917 -1.831 1.00 0.00 H new ATOM 0 HD1 HIS A 30 3.687 7.124 -2.867 1.00 0.00 H new ATOM 0 HD2 HIS A 30 5.409 4.447 -5.592 1.00 0.00 H new ATOM 0 HE1 HIS A 30 4.041 8.423 -5.026 1.00 0.00 H new ATOM 431 N TYR A 31 5.755 2.790 -0.302 1.00 0.00 N ATOM 432 CA TYR A 31 5.580 1.803 0.757 1.00 0.00 C ATOM 433 C TYR A 31 4.256 2.014 1.483 1.00 0.00 C ATOM 434 O TYR A 31 3.728 3.125 1.520 1.00 0.00 O ATOM 435 CB TYR A 31 6.739 1.883 1.752 1.00 0.00 C ATOM 436 CG TYR A 31 7.974 1.133 1.306 1.00 0.00 C ATOM 437 CD1 TYR A 31 8.750 1.598 0.252 1.00 0.00 C ATOM 438 CD2 TYR A 31 8.363 -0.040 1.939 1.00 0.00 C ATOM 439 CE1 TYR A 31 9.879 0.915 -0.158 1.00 0.00 C ATOM 440 CE2 TYR A 31 9.491 -0.729 1.536 1.00 0.00 C ATOM 441 CZ TYR A 31 10.245 -0.247 0.487 1.00 0.00 C ATOM 442 OH TYR A 31 11.369 -0.930 0.082 1.00 0.00 O ATOM 0 H TYR A 31 6.065 3.706 0.022 1.00 0.00 H new ATOM 0 HA TYR A 31 5.569 0.813 0.300 1.00 0.00 H new ATOM 0 HB2 TYR A 31 6.998 2.930 1.912 1.00 0.00 H new ATOM 0 HB3 TYR A 31 6.410 1.486 2.712 1.00 0.00 H new ATOM 0 HD1 TYR A 31 8.466 2.508 -0.255 1.00 0.00 H new ATOM 0 HD2 TYR A 31 7.774 -0.420 2.760 1.00 0.00 H new ATOM 0 HE1 TYR A 31 10.472 1.290 -0.980 1.00 0.00 H new ATOM 0 HE2 TYR A 31 9.780 -1.640 2.040 1.00 0.00 H new ATOM 0 HH TYR A 31 11.487 -1.727 0.641 1.00 0.00 H new ATOM 452 N CYS A 32 3.726 0.942 2.062 1.00 0.00 N ATOM 453 CA CYS A 32 2.467 1.013 2.789 1.00 0.00 C ATOM 454 C CYS A 32 2.703 1.451 4.227 1.00 0.00 C ATOM 455 O CYS A 32 3.730 1.129 4.823 1.00 0.00 O ATOM 456 CB CYS A 32 1.761 -0.344 2.769 1.00 0.00 C ATOM 457 SG CYS A 32 -0.016 -0.269 3.166 1.00 0.00 S ATOM 0 H CYS A 32 4.150 0.014 2.041 1.00 0.00 H new ATOM 0 HA CYS A 32 1.832 1.750 2.297 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.883 -0.789 1.782 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.253 -1.007 3.481 1.00 0.00 H new ATOM 462 N THR A 33 1.743 2.178 4.781 1.00 0.00 N ATOM 463 CA THR A 33 1.841 2.651 6.155 1.00 0.00 C ATOM 464 C THR A 33 0.893 1.869 7.057 1.00 0.00 C ATOM 465 O THR A 33 0.552 2.317 8.151 1.00 0.00 O ATOM 466 CB THR A 33 1.520 4.145 6.229 1.00 0.00 C ATOM 467 OG1 THR A 33 0.124 4.363 6.129 1.00 0.00 O ATOM 468 CG2 THR A 33 2.190 4.957 5.142 1.00 0.00 C ATOM 0 H THR A 33 0.887 2.453 4.300 1.00 0.00 H new ATOM 0 HA THR A 33 2.863 2.493 6.500 1.00 0.00 H new ATOM 0 HB THR A 33 1.904 4.475 7.194 1.00 0.00 H new ATOM 0 HG1 THR A 33 -0.062 5.324 6.180 1.00 0.00 H new ATOM 0 HG21 THR A 33 1.920 6.007 5.253 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.272 4.850 5.222 1.00 0.00 H new ATOM 0 HG23 THR A 33 1.862 4.599 4.166 1.00 0.00 H new ATOM 476 N GLY A 34 0.466 0.696 6.586 1.00 0.00 N ATOM 477 CA GLY A 34 -0.444 -0.131 7.360 1.00 0.00 C ATOM 478 C GLY A 34 -1.601 0.659 7.943 1.00 0.00 C ATOM 479 O GLY A 34 -1.903 0.546 9.131 1.00 0.00 O ATOM 0 H GLY A 34 0.735 0.306 5.683 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -0.835 -0.926 6.725 1.00 0.00 H new ATOM 0 HA3 GLY A 34 0.107 -0.611 8.169 1.00 0.00 H new ATOM 483 N ARG A 35 -2.247 1.468 7.107 1.00 0.00 N ATOM 484 CA ARG A 35 -3.371 2.284 7.552 1.00 0.00 C ATOM 485 C ARG A 35 -4.560 2.162 6.605 1.00 0.00 C ATOM 486 O ARG A 35 -5.705 2.052 7.045 1.00 0.00 O ATOM 487 CB ARG A 35 -2.947 3.749 7.669 1.00 0.00 C ATOM 488 CG ARG A 35 -3.849 4.573 8.573 1.00 0.00 C ATOM 489 CD ARG A 35 -3.298 4.651 9.988 1.00 0.00 C ATOM 490 NE ARG A 35 -4.359 4.614 10.991 1.00 0.00 N ATOM 491 CZ ARG A 35 -5.128 5.657 11.297 1.00 0.00 C ATOM 492 NH1 ARG A 35 -4.957 6.819 10.679 1.00 0.00 N ATOM 493 NH2 ARG A 35 -6.070 5.537 12.222 1.00 0.00 N ATOM 0 H ARG A 35 -2.011 1.575 6.120 1.00 0.00 H new ATOM 0 HA ARG A 35 -3.680 1.917 8.531 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -1.927 3.794 8.049 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -2.937 4.196 6.675 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -3.953 5.579 8.166 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -4.846 4.133 8.593 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -2.611 3.821 10.156 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -2.722 5.569 10.103 1.00 0.00 H new ATOM 0 HE ARG A 35 -4.520 3.737 11.486 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -4.234 6.916 9.966 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -5.549 7.615 10.917 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -6.206 4.646 12.699 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -6.659 6.336 12.457 1.00 0.00 H new ATOM 507 N SER A 36 -4.286 2.189 5.307 1.00 0.00 N ATOM 508 CA SER A 36 -5.342 2.087 4.304 1.00 0.00 C ATOM 509 C SER A 36 -4.784 1.648 2.955 1.00 0.00 C ATOM 510 O SER A 36 -3.572 1.523 2.783 1.00 0.00 O ATOM 511 CB SER A 36 -6.061 3.429 4.157 1.00 0.00 C ATOM 512 OG SER A 36 -7.092 3.352 3.187 1.00 0.00 O ATOM 0 H SER A 36 -3.345 2.280 4.923 1.00 0.00 H new ATOM 0 HA SER A 36 -6.052 1.331 4.641 1.00 0.00 H new ATOM 0 HB2 SER A 36 -6.482 3.726 5.117 1.00 0.00 H new ATOM 0 HB3 SER A 36 -5.345 4.199 3.871 1.00 0.00 H new ATOM 0 HG SER A 36 -7.537 4.222 3.113 1.00 0.00 H new ATOM 518 N CYS A 37 -5.681 1.415 2.002 1.00 0.00 N ATOM 519 CA CYS A 37 -5.287 0.988 0.665 1.00 0.00 C ATOM 520 C CYS A 37 -4.661 2.139 -0.120 1.00 0.00 C ATOM 521 O CYS A 37 -3.926 1.916 -1.083 1.00 0.00 O ATOM 522 CB CYS A 37 -6.496 0.438 -0.094 1.00 0.00 C ATOM 523 SG CYS A 37 -7.191 -1.089 0.618 1.00 0.00 S ATOM 0 H CYS A 37 -6.688 1.515 2.132 1.00 0.00 H new ATOM 0 HA CYS A 37 -4.541 0.200 0.772 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -7.274 1.201 -0.119 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -6.206 0.245 -1.127 1.00 0.00 H new ATOM 528 N GLU A 38 -4.952 3.368 0.294 1.00 0.00 N ATOM 529 CA GLU A 38 -4.411 4.545 -0.376 1.00 0.00 C ATOM 530 C GLU A 38 -2.930 4.724 -0.054 1.00 0.00 C ATOM 531 O GLU A 38 -2.573 5.204 1.022 1.00 0.00 O ATOM 532 CB GLU A 38 -5.189 5.796 0.038 1.00 0.00 C ATOM 533 CG GLU A 38 -4.724 7.061 -0.663 1.00 0.00 C ATOM 534 CD GLU A 38 -5.818 8.106 -0.766 1.00 0.00 C ATOM 535 OE1 GLU A 38 -7.005 7.735 -0.659 1.00 0.00 O ATOM 536 OE2 GLU A 38 -5.487 9.296 -0.954 1.00 0.00 O ATOM 0 H GLU A 38 -5.558 3.575 1.088 1.00 0.00 H new ATOM 0 HA GLU A 38 -4.515 4.399 -1.451 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -6.247 5.642 -0.173 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -5.095 5.932 1.115 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -3.876 7.481 -0.122 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -4.372 6.809 -1.663 1.00 0.00 H new ATOM 543 N CYS A 39 -2.072 4.335 -0.992 1.00 0.00 N ATOM 544 CA CYS A 39 -0.630 4.454 -0.806 1.00 0.00 C ATOM 545 C CYS A 39 -0.173 5.897 -1.007 1.00 0.00 C ATOM 546 O CYS A 39 -0.750 6.633 -1.807 1.00 0.00 O ATOM 547 CB CYS A 39 0.113 3.529 -1.774 1.00 0.00 C ATOM 548 SG CYS A 39 -0.009 1.761 -1.348 1.00 0.00 S ATOM 0 H CYS A 39 -2.350 3.935 -1.888 1.00 0.00 H new ATOM 0 HA CYS A 39 -0.396 4.157 0.216 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -0.282 3.678 -2.779 1.00 0.00 H new ATOM 0 HB3 CYS A 39 1.165 3.815 -1.799 1.00 0.00 H new ATOM 553 N PRO A 40 0.874 6.323 -0.278 1.00 0.00 N ATOM 554 CA PRO A 40 1.405 7.687 -0.380 1.00 0.00 C ATOM 555 C PRO A 40 1.683 8.096 -1.823 1.00 0.00 C ATOM 556 O PRO A 40 1.716 7.255 -2.722 1.00 0.00 O ATOM 557 CB PRO A 40 2.709 7.620 0.417 1.00 0.00 C ATOM 558 CG PRO A 40 2.498 6.516 1.394 1.00 0.00 C ATOM 559 CD PRO A 40 1.621 5.510 0.701 1.00 0.00 C ATOM 0 HA PRO A 40 0.698 8.428 -0.007 1.00 0.00 H new ATOM 0 HB2 PRO A 40 3.560 7.417 -0.233 1.00 0.00 H new ATOM 0 HB3 PRO A 40 2.913 8.564 0.923 1.00 0.00 H new ATOM 0 HG2 PRO A 40 3.447 6.069 1.688 1.00 0.00 H new ATOM 0 HG3 PRO A 40 2.024 6.885 2.304 1.00 0.00 H new ATOM 0 HD2 PRO A 40 2.209 4.733 0.212 1.00 0.00 H new ATOM 0 HD3 PRO A 40 0.952 5.010 1.402 1.00 0.00 H new ATOM 567 N SER A 41 1.883 9.392 -2.036 1.00 0.00 N ATOM 568 CA SER A 41 2.158 9.914 -3.370 1.00 0.00 C ATOM 569 C SER A 41 3.617 10.342 -3.496 1.00 0.00 C ATOM 570 O SER A 41 3.939 11.274 -4.233 1.00 0.00 O ATOM 571 CB SER A 41 1.239 11.097 -3.678 1.00 0.00 C ATOM 572 OG SER A 41 -0.065 10.877 -3.167 1.00 0.00 O ATOM 0 H SER A 41 1.860 10.100 -1.302 1.00 0.00 H new ATOM 0 HA SER A 41 1.967 9.119 -4.090 1.00 0.00 H new ATOM 0 HB2 SER A 41 1.654 12.007 -3.244 1.00 0.00 H new ATOM 0 HB3 SER A 41 1.189 11.252 -4.756 1.00 0.00 H new ATOM 0 HG SER A 41 -0.632 11.648 -3.376 1.00 0.00 H new ATOM 578 N TYR A 42 4.494 9.655 -2.772 1.00 0.00 N ATOM 579 CA TYR A 42 5.919 9.964 -2.803 1.00 0.00 C ATOM 580 C TYR A 42 6.753 8.706 -2.570 1.00 0.00 C ATOM 581 O TYR A 42 6.328 7.791 -1.865 1.00 0.00 O ATOM 582 CB TYR A 42 6.258 11.017 -1.746 1.00 0.00 C ATOM 583 CG TYR A 42 6.028 10.549 -0.327 1.00 0.00 C ATOM 584 CD1 TYR A 42 7.025 9.886 0.376 1.00 0.00 C ATOM 585 CD2 TYR A 42 4.813 10.771 0.309 1.00 0.00 C ATOM 586 CE1 TYR A 42 6.819 9.457 1.673 1.00 0.00 C ATOM 587 CE2 TYR A 42 4.599 10.345 1.607 1.00 0.00 C ATOM 588 CZ TYR A 42 5.605 9.689 2.284 1.00 0.00 C ATOM 589 OH TYR A 42 5.396 9.263 3.576 1.00 0.00 O ATOM 0 H TYR A 42 4.243 8.881 -2.157 1.00 0.00 H new ATOM 0 HA TYR A 42 6.158 10.360 -3.790 1.00 0.00 H new ATOM 0 HB2 TYR A 42 7.302 11.309 -1.858 1.00 0.00 H new ATOM 0 HB3 TYR A 42 5.657 11.908 -1.927 1.00 0.00 H new ATOM 0 HD1 TYR A 42 7.977 9.703 -0.099 1.00 0.00 H new ATOM 0 HD2 TYR A 42 4.023 11.285 -0.219 1.00 0.00 H new ATOM 0 HE1 TYR A 42 7.605 8.942 2.206 1.00 0.00 H new ATOM 0 HE2 TYR A 42 3.649 10.525 2.088 1.00 0.00 H new ATOM 0 HH TYR A 42 4.489 9.506 3.858 1.00 0.00 H new ATOM 599 N PRO A 43 7.958 8.644 -3.163 1.00 0.00 N ATOM 600 CA PRO A 43 8.851 7.490 -3.016 1.00 0.00 C ATOM 601 C PRO A 43 9.437 7.386 -1.612 1.00 0.00 C ATOM 602 O PRO A 43 10.454 8.008 -1.306 1.00 0.00 O ATOM 603 CB PRO A 43 9.956 7.764 -4.038 1.00 0.00 C ATOM 604 CG PRO A 43 9.969 9.245 -4.194 1.00 0.00 C ATOM 605 CD PRO A 43 8.543 9.691 -4.022 1.00 0.00 C ATOM 0 HA PRO A 43 8.328 6.547 -3.176 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.920 7.394 -3.688 1.00 0.00 H new ATOM 0 HB3 PRO A 43 9.750 7.268 -4.986 1.00 0.00 H new ATOM 0 HG2 PRO A 43 10.616 9.710 -3.450 1.00 0.00 H new ATOM 0 HG3 PRO A 43 10.352 9.531 -5.174 1.00 0.00 H new ATOM 0 HD2 PRO A 43 8.483 10.674 -3.555 1.00 0.00 H new ATOM 0 HD3 PRO A 43 8.026 9.761 -4.979 1.00 0.00 H new