USER MOD reduce.3.24.130724 H: found=0, std=0, add=265, rem=0, adj=17 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 -56:sc= 0.446 USER MOD Set 1.2: A 30 HIS : no HE2:sc= -9.86! C(o=-9.4!,f=-18!) USER MOD Single : A 6 THR OG1 : rot -14:sc= 0.582 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 CYS SG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -165:sc= -0.0143 (180deg=-0.2) USER MOD Single : A 16 LYS NZ :NH3+ 143:sc= -1.33 (180deg=-1.87) USER MOD Single : A 20 THR OG1 : rot -136:sc= -0.773 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.109 USER MOD Single : A 24 LYS NZ :NH3+ -114:sc=-0.00218 (180deg=-0.132) USER MOD Single : A 25 THR OG1 : rot 82:sc= -0.114 USER MOD Single : A 26 SER OG : rot 180:sc= 0.00693 USER MOD Single : A 29 SER OG : rot 50:sc= 0.801 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -54:sc= 0.989 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 -10.220 -2.020 -1.785 1.00 0.00 N ATOM 67 CA THR A 6 -9.451 -2.359 -2.981 1.00 0.00 C ATOM 68 C THR A 6 -8.519 -1.218 -3.384 1.00 0.00 C ATOM 69 O THR A 6 -8.969 -0.170 -3.848 1.00 0.00 O ATOM 70 CB THR A 6 -10.394 -2.695 -4.138 1.00 0.00 C ATOM 71 OG1 THR A 6 -11.603 -1.965 -4.028 1.00 0.00 O ATOM 72 CG2 THR A 6 -10.749 -4.164 -4.213 1.00 0.00 C ATOM 0 HA THR A 6 -8.840 -3.231 -2.749 1.00 0.00 H new ATOM 0 HB THR A 6 -9.850 -2.423 -5.043 1.00 0.00 H new ATOM 0 HG1 THR A 6 -11.669 -1.575 -3.131 1.00 0.00 H new ATOM 0 HG21 THR A 6 -11.420 -4.334 -5.055 1.00 0.00 H new ATOM 0 HG22 THR A 6 -9.841 -4.751 -4.349 1.00 0.00 H new ATOM 0 HG23 THR A 6 -11.242 -4.467 -3.289 1.00 0.00 H new ATOM 80 N GLY A 7 -7.220 -1.431 -3.201 1.00 0.00 N ATOM 81 CA GLY A 7 -6.244 -0.414 -3.548 1.00 0.00 C ATOM 82 C GLY A 7 -4.842 -0.979 -3.694 1.00 0.00 C ATOM 83 O GLY A 7 -4.584 -2.113 -3.290 1.00 0.00 O ATOM 0 H GLY A 7 -6.825 -2.290 -2.818 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.539 0.064 -4.482 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.242 0.360 -2.781 1.00 0.00 H new ATOM 87 N PRO A 8 -3.907 -0.206 -4.274 1.00 0.00 N ATOM 88 CA PRO A 8 -2.522 -0.649 -4.469 1.00 0.00 C ATOM 89 C PRO A 8 -1.847 -1.051 -3.159 1.00 0.00 C ATOM 90 O PRO A 8 -0.866 -1.795 -3.161 1.00 0.00 O ATOM 91 CB PRO A 8 -1.824 0.573 -5.085 1.00 0.00 C ATOM 92 CG PRO A 8 -2.738 1.725 -4.835 1.00 0.00 C ATOM 93 CD PRO A 8 -4.126 1.155 -4.787 1.00 0.00 C ATOM 0 HA PRO A 8 -2.471 -1.538 -5.097 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -0.849 0.740 -4.627 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -1.655 0.431 -6.152 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -2.489 2.223 -3.898 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -2.650 2.470 -5.626 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -4.777 1.733 -4.132 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -4.592 1.145 -5.772 1.00 0.00 H new ATOM 101 N CYS A 9 -2.376 -0.560 -2.040 1.00 0.00 N ATOM 102 CA CYS A 9 -1.818 -0.878 -0.728 1.00 0.00 C ATOM 103 C CYS A 9 -2.478 -2.126 -0.149 1.00 0.00 C ATOM 104 O CYS A 9 -1.842 -2.905 0.562 1.00 0.00 O ATOM 105 CB CYS A 9 -1.995 0.303 0.230 1.00 0.00 C ATOM 106 SG CYS A 9 -0.433 0.955 0.906 1.00 0.00 S ATOM 0 H CYS A 9 -3.188 0.057 -2.016 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.753 -1.074 -0.851 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.515 1.106 -0.293 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.635 -0.006 1.056 1.00 0.00 H new ATOM 111 N CYS A 10 -3.757 -2.311 -0.460 1.00 0.00 N ATOM 112 CA CYS A 10 -4.504 -3.465 0.024 1.00 0.00 C ATOM 113 C CYS A 10 -3.859 -4.766 -0.450 1.00 0.00 C ATOM 114 O CYS A 10 -3.781 -5.028 -1.650 1.00 0.00 O ATOM 115 CB CYS A 10 -5.956 -3.396 -0.459 1.00 0.00 C ATOM 116 SG CYS A 10 -7.193 -3.415 0.880 1.00 0.00 S ATOM 0 H CYS A 10 -4.298 -1.675 -1.046 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.489 -3.448 1.114 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -6.088 -2.488 -1.047 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -6.146 -4.238 -1.125 1.00 0.00 H new ATOM 121 N ARG A 11 -3.402 -5.577 0.499 1.00 0.00 N ATOM 122 CA ARG A 11 -2.766 -6.850 0.174 1.00 0.00 C ATOM 123 C ARG A 11 -3.750 -7.801 -0.503 1.00 0.00 C ATOM 124 O ARG A 11 -3.350 -8.788 -1.120 1.00 0.00 O ATOM 125 CB ARG A 11 -2.203 -7.500 1.440 1.00 0.00 C ATOM 126 CG ARG A 11 -0.905 -8.255 1.210 1.00 0.00 C ATOM 127 CD ARG A 11 -0.329 -8.784 2.514 1.00 0.00 C ATOM 128 NE ARG A 11 0.610 -9.881 2.293 1.00 0.00 N ATOM 129 CZ ARG A 11 0.984 -10.739 3.239 1.00 0.00 C ATOM 130 NH1 ARG A 11 0.501 -10.630 4.471 1.00 0.00 N ATOM 131 NH2 ARG A 11 1.842 -11.708 2.954 1.00 0.00 N ATOM 0 H ARG A 11 -3.460 -5.376 1.497 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.950 -6.649 -0.520 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.036 -6.728 2.191 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.946 -8.186 1.847 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -1.082 -9.085 0.526 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -0.180 -7.597 0.731 1.00 0.00 H new ATOM 0 HD2 ARG A 11 0.176 -7.975 3.042 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -1.141 -9.125 3.157 1.00 0.00 H new ATOM 0 HE ARG A 11 1.002 -9.996 1.358 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -0.160 -9.886 4.696 1.00 0.00 H new ATOM 0 HH12 ARG A 11 0.791 -11.290 5.193 1.00 0.00 H new ATOM 0 HH21 ARG A 11 2.216 -11.796 2.009 1.00 0.00 H new ATOM 0 HH22 ARG A 11 2.128 -12.365 3.679 1.00 0.00 H new ATOM 145 N GLN A 12 -5.039 -7.497 -0.381 1.00 0.00 N ATOM 146 CA GLN A 12 -6.091 -8.318 -0.975 1.00 0.00 C ATOM 147 C GLN A 12 -7.456 -7.885 -0.452 1.00 0.00 C ATOM 148 O GLN A 12 -8.468 -8.016 -1.139 1.00 0.00 O ATOM 149 CB GLN A 12 -5.859 -9.801 -0.666 1.00 0.00 C ATOM 150 CG GLN A 12 -5.293 -10.585 -1.838 1.00 0.00 C ATOM 151 CD GLN A 12 -6.360 -11.345 -2.602 1.00 0.00 C ATOM 152 OE1 GLN A 12 -6.508 -12.557 -2.443 1.00 0.00 O ATOM 153 NE2 GLN A 12 -7.110 -10.635 -3.436 1.00 0.00 N ATOM 0 H GLN A 12 -5.382 -6.682 0.128 1.00 0.00 H new ATOM 0 HA GLN A 12 -6.064 -8.180 -2.056 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -5.177 -9.885 0.180 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -6.803 -10.252 -0.360 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -4.784 -9.900 -2.516 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -4.544 -11.287 -1.472 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -6.952 -9.632 -3.536 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -7.844 -11.092 -3.977 1.00 0.00 H new ATOM 162 N CYS A 13 -7.470 -7.364 0.771 1.00 0.00 N ATOM 163 CA CYS A 13 -8.704 -6.904 1.395 1.00 0.00 C ATOM 164 C CYS A 13 -8.411 -5.886 2.495 1.00 0.00 C ATOM 165 O CYS A 13 -9.124 -4.893 2.639 1.00 0.00 O ATOM 166 CB CYS A 13 -9.486 -8.089 1.968 1.00 0.00 C ATOM 167 SG CYS A 13 -11.149 -8.295 1.252 1.00 0.00 S ATOM 0 H CYS A 13 -6.638 -7.250 1.350 1.00 0.00 H new ATOM 0 HA CYS A 13 -9.310 -6.418 0.630 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -8.915 -9.002 1.802 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -9.579 -7.962 3.047 1.00 0.00 H new ATOM 0 HG CYS A 13 -11.732 -9.322 1.796 1.00 0.00 H new ATOM 172 N LYS A 14 -7.356 -6.136 3.266 1.00 0.00 N ATOM 173 CA LYS A 14 -6.970 -5.238 4.347 1.00 0.00 C ATOM 174 C LYS A 14 -5.662 -4.530 4.016 1.00 0.00 C ATOM 175 O LYS A 14 -4.801 -5.083 3.332 1.00 0.00 O ATOM 176 CB LYS A 14 -6.827 -6.014 5.658 1.00 0.00 C ATOM 177 CG LYS A 14 -8.121 -6.114 6.450 1.00 0.00 C ATOM 178 CD LYS A 14 -8.941 -7.322 6.027 1.00 0.00 C ATOM 179 CE LYS A 14 -10.354 -7.259 6.583 1.00 0.00 C ATOM 180 NZ LYS A 14 -10.366 -6.903 8.029 1.00 0.00 N ATOM 0 H LYS A 14 -6.754 -6.953 3.161 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.752 -4.488 4.463 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -6.467 -7.019 5.438 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -6.069 -5.532 6.275 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -7.893 -6.182 7.514 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -8.708 -5.207 6.307 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -8.979 -7.374 4.939 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -8.453 -8.233 6.373 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -10.932 -6.524 6.023 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -10.843 -8.223 6.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -11.302 -7.115 8.431 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -9.641 -7.456 8.529 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -10.164 -5.889 8.139 1.00 0.00 H new ATOM 194 N LEU A 15 -5.519 -3.302 4.503 1.00 0.00 N ATOM 195 CA LEU A 15 -4.314 -2.515 4.257 1.00 0.00 C ATOM 196 C LEU A 15 -3.064 -3.293 4.651 1.00 0.00 C ATOM 197 O LEU A 15 -2.943 -3.760 5.783 1.00 0.00 O ATOM 198 CB LEU A 15 -4.371 -1.196 5.028 1.00 0.00 C ATOM 199 CG LEU A 15 -4.997 -1.285 6.423 1.00 0.00 C ATOM 200 CD1 LEU A 15 -4.195 -0.466 7.424 1.00 0.00 C ATOM 201 CD2 LEU A 15 -6.445 -0.819 6.385 1.00 0.00 C ATOM 0 H LEU A 15 -6.222 -2.829 5.071 1.00 0.00 H new ATOM 0 HA LEU A 15 -4.265 -2.301 3.189 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -3.358 -0.806 5.126 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -4.935 -0.473 4.439 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.979 -2.327 6.744 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -4.656 -0.542 8.409 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -3.175 -0.846 7.471 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -4.179 0.578 7.111 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -6.876 -0.888 7.384 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -6.486 0.215 6.043 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -7.012 -1.450 5.701 1.00 0.00 H new ATOM 213 N LYS A 16 -2.137 -3.429 3.708 1.00 0.00 N ATOM 214 CA LYS A 16 -0.895 -4.151 3.958 1.00 0.00 C ATOM 215 C LYS A 16 -0.194 -3.614 5.205 1.00 0.00 C ATOM 216 O LYS A 16 -0.456 -2.492 5.639 1.00 0.00 O ATOM 217 CB LYS A 16 0.037 -4.038 2.749 1.00 0.00 C ATOM 218 CG LYS A 16 -0.279 -5.029 1.640 1.00 0.00 C ATOM 219 CD LYS A 16 0.579 -4.780 0.409 1.00 0.00 C ATOM 220 CE LYS A 16 -0.247 -4.816 -0.868 1.00 0.00 C ATOM 221 NZ LYS A 16 0.002 -6.054 -1.656 1.00 0.00 N ATOM 0 H LYS A 16 -2.222 -3.049 2.765 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.141 -5.200 4.123 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.023 -3.026 2.348 1.00 0.00 H new ATOM 0 HB3 LYS A 16 1.065 -4.190 3.078 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.114 -6.044 2.000 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.333 -4.953 1.372 1.00 0.00 H new ATOM 0 HD2 LYS A 16 1.070 -3.811 0.498 1.00 0.00 H new ATOM 0 HD3 LYS A 16 1.366 -5.533 0.355 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -1.306 -4.752 -0.617 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -0.011 -3.944 -1.478 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -0.887 -6.373 -2.092 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 0.701 -5.857 -2.400 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.366 -6.798 -1.027 1.00 0.00 H new ATOM 235 N PRO A 17 0.709 -4.411 5.800 1.00 0.00 N ATOM 236 CA PRO A 17 1.446 -4.008 7.003 1.00 0.00 C ATOM 237 C PRO A 17 2.393 -2.842 6.740 1.00 0.00 C ATOM 238 O PRO A 17 3.168 -2.863 5.784 1.00 0.00 O ATOM 239 CB PRO A 17 2.239 -5.263 7.379 1.00 0.00 C ATOM 240 CG PRO A 17 2.344 -6.044 6.115 1.00 0.00 C ATOM 241 CD PRO A 17 1.082 -5.763 5.349 1.00 0.00 C ATOM 0 HA PRO A 17 0.776 -3.661 7.789 1.00 0.00 H new ATOM 0 HB2 PRO A 17 3.224 -5.006 7.767 1.00 0.00 H new ATOM 0 HB3 PRO A 17 1.730 -5.834 8.155 1.00 0.00 H new ATOM 0 HG2 PRO A 17 3.222 -5.745 5.543 1.00 0.00 H new ATOM 0 HG3 PRO A 17 2.446 -7.109 6.322 1.00 0.00 H new ATOM 0 HD2 PRO A 17 1.248 -5.797 4.272 1.00 0.00 H new ATOM 0 HD3 PRO A 17 0.303 -6.492 5.574 1.00 0.00 H new ATOM 249 N ALA A 18 2.330 -1.827 7.599 1.00 0.00 N ATOM 250 CA ALA A 18 3.187 -0.653 7.463 1.00 0.00 C ATOM 251 C ALA A 18 4.644 -1.057 7.264 1.00 0.00 C ATOM 252 O ALA A 18 5.254 -1.672 8.138 1.00 0.00 O ATOM 253 CB ALA A 18 3.048 0.245 8.683 1.00 0.00 C ATOM 0 H ALA A 18 1.694 -1.794 8.396 1.00 0.00 H new ATOM 0 HA ALA A 18 2.867 -0.100 6.580 1.00 0.00 H new ATOM 0 HB1 ALA A 18 3.692 1.117 8.569 1.00 0.00 H new ATOM 0 HB2 ALA A 18 2.012 0.570 8.780 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.340 -0.307 9.576 1.00 0.00 H new ATOM 259 N GLY A 19 5.193 -0.712 6.105 1.00 0.00 N ATOM 260 CA GLY A 19 6.572 -1.051 5.805 1.00 0.00 C ATOM 261 C GLY A 19 6.690 -2.030 4.651 1.00 0.00 C ATOM 262 O GLY A 19 7.738 -2.643 4.454 1.00 0.00 O ATOM 0 H GLY A 19 4.707 -0.203 5.367 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.123 -0.142 5.564 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.039 -1.481 6.691 1.00 0.00 H new ATOM 266 N THR A 20 5.611 -2.174 3.885 1.00 0.00 N ATOM 267 CA THR A 20 5.596 -3.079 2.744 1.00 0.00 C ATOM 268 C THR A 20 5.297 -2.313 1.461 1.00 0.00 C ATOM 269 O THR A 20 4.419 -1.451 1.432 1.00 0.00 O ATOM 270 CB THR A 20 4.555 -4.180 2.951 1.00 0.00 C ATOM 271 OG1 THR A 20 4.801 -4.883 4.156 1.00 0.00 O ATOM 272 CG2 THR A 20 4.523 -5.192 1.827 1.00 0.00 C ATOM 0 H THR A 20 4.735 -1.673 4.036 1.00 0.00 H new ATOM 0 HA THR A 20 6.581 -3.538 2.657 1.00 0.00 H new ATOM 0 HB THR A 20 3.594 -3.666 2.983 1.00 0.00 H new ATOM 0 HG1 THR A 20 4.703 -5.845 3.999 1.00 0.00 H new ATOM 0 HG21 THR A 20 3.763 -5.945 2.037 1.00 0.00 H new ATOM 0 HG22 THR A 20 4.285 -4.688 0.890 1.00 0.00 H new ATOM 0 HG23 THR A 20 5.497 -5.673 1.743 1.00 0.00 H new ATOM 280 N THR A 21 6.037 -2.625 0.404 1.00 0.00 N ATOM 281 CA THR A 21 5.852 -1.957 -0.878 1.00 0.00 C ATOM 282 C THR A 21 4.429 -2.135 -1.394 1.00 0.00 C ATOM 283 O THR A 21 3.945 -3.258 -1.537 1.00 0.00 O ATOM 284 CB THR A 21 6.855 -2.485 -1.905 1.00 0.00 C ATOM 285 OG1 THR A 21 7.632 -3.538 -1.360 1.00 0.00 O ATOM 286 CG2 THR A 21 7.805 -1.418 -2.396 1.00 0.00 C ATOM 0 H THR A 21 6.769 -3.335 0.409 1.00 0.00 H new ATOM 0 HA THR A 21 6.027 -0.892 -0.727 1.00 0.00 H new ATOM 0 HB THR A 21 6.257 -2.839 -2.744 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.265 -3.861 -2.035 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.493 -1.850 -3.122 1.00 0.00 H new ATOM 0 HG22 THR A 21 7.238 -0.615 -2.867 1.00 0.00 H new ATOM 0 HG23 THR A 21 8.370 -1.018 -1.554 1.00 0.00 H new ATOM 294 N CYS A 22 3.765 -1.018 -1.678 1.00 0.00 N ATOM 295 CA CYS A 22 2.399 -1.051 -2.184 1.00 0.00 C ATOM 296 C CYS A 22 2.350 -0.642 -3.651 1.00 0.00 C ATOM 297 O CYS A 22 1.323 -0.167 -4.135 1.00 0.00 O ATOM 298 CB CYS A 22 1.496 -0.128 -1.363 1.00 0.00 C ATOM 299 SG CYS A 22 2.155 1.556 -1.130 1.00 0.00 S ATOM 0 H CYS A 22 4.151 -0.081 -1.566 1.00 0.00 H new ATOM 0 HA CYS A 22 2.038 -2.075 -2.094 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.524 -0.061 -1.853 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.329 -0.579 -0.385 1.00 0.00 H new ATOM 304 N TRP A 23 3.460 -0.828 -4.357 1.00 0.00 N ATOM 305 CA TRP A 23 3.520 -0.472 -5.767 1.00 0.00 C ATOM 306 C TRP A 23 4.765 -1.041 -6.435 1.00 0.00 C ATOM 307 O TRP A 23 4.685 -1.990 -7.214 1.00 0.00 O ATOM 308 CB TRP A 23 3.484 1.050 -5.931 1.00 0.00 C ATOM 309 CG TRP A 23 2.560 1.506 -7.018 1.00 0.00 C ATOM 310 CD1 TRP A 23 1.905 0.721 -7.918 1.00 0.00 C ATOM 311 CD2 TRP A 23 2.194 2.854 -7.322 1.00 0.00 C ATOM 312 NE1 TRP A 23 1.148 1.496 -8.761 1.00 0.00 N ATOM 313 CE2 TRP A 23 1.311 2.811 -8.415 1.00 0.00 C ATOM 314 CE3 TRP A 23 2.527 4.093 -6.773 1.00 0.00 C ATOM 315 CZ2 TRP A 23 0.757 3.959 -8.970 1.00 0.00 C ATOM 316 CZ3 TRP A 23 1.979 5.235 -7.326 1.00 0.00 C ATOM 317 CH2 TRP A 23 1.102 5.160 -8.414 1.00 0.00 C ATOM 0 H TRP A 23 4.323 -1.220 -3.979 1.00 0.00 H new ATOM 0 HA TRP A 23 2.649 -0.907 -6.257 1.00 0.00 H new ATOM 0 HB2 TRP A 23 3.177 1.503 -4.988 1.00 0.00 H new ATOM 0 HB3 TRP A 23 4.491 1.410 -6.144 1.00 0.00 H new ATOM 0 HD1 TRP A 23 1.972 -0.356 -7.962 1.00 0.00 H new ATOM 0 HE1 TRP A 23 0.561 1.150 -9.520 1.00 0.00 H new ATOM 0 HE3 TRP A 23 3.201 4.158 -5.931 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 0.079 3.904 -9.809 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 2.231 6.200 -6.912 1.00 0.00 H new ATOM 0 HH2 TRP A 23 0.689 6.070 -8.823 1.00 0.00 H new ATOM 328 N LYS A 24 5.913 -0.451 -6.130 1.00 0.00 N ATOM 329 CA LYS A 24 7.176 -0.896 -6.707 1.00 0.00 C ATOM 330 C LYS A 24 7.172 -0.706 -8.220 1.00 0.00 C ATOM 331 O LYS A 24 7.782 -1.481 -8.957 1.00 0.00 O ATOM 332 CB LYS A 24 7.424 -2.359 -6.356 1.00 0.00 C ATOM 333 CG LYS A 24 8.773 -2.880 -6.824 1.00 0.00 C ATOM 334 CD LYS A 24 9.288 -3.986 -5.918 1.00 0.00 C ATOM 335 CE LYS A 24 8.413 -5.226 -6.000 1.00 0.00 C ATOM 336 NZ LYS A 24 7.434 -5.290 -4.879 1.00 0.00 N ATOM 0 H LYS A 24 5.997 0.336 -5.487 1.00 0.00 H new ATOM 0 HA LYS A 24 7.981 -0.292 -6.289 1.00 0.00 H new ATOM 0 HB2 LYS A 24 7.352 -2.481 -5.275 1.00 0.00 H new ATOM 0 HB3 LYS A 24 6.636 -2.968 -6.799 1.00 0.00 H new ATOM 0 HG2 LYS A 24 8.685 -3.255 -7.844 1.00 0.00 H new ATOM 0 HG3 LYS A 24 9.493 -2.062 -6.846 1.00 0.00 H new ATOM 0 HD2 LYS A 24 10.310 -4.241 -6.199 1.00 0.00 H new ATOM 0 HD3 LYS A 24 9.320 -3.629 -4.889 1.00 0.00 H new ATOM 0 HE2 LYS A 24 7.878 -5.231 -6.950 1.00 0.00 H new ATOM 0 HE3 LYS A 24 9.042 -6.116 -5.984 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 7.659 -6.101 -4.268 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 7.485 -4.413 -4.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 6.474 -5.401 -5.263 1.00 0.00 H new ATOM 350 N THR A 25 6.478 0.333 -8.675 1.00 0.00 N ATOM 351 CA THR A 25 6.388 0.633 -10.099 1.00 0.00 C ATOM 352 C THR A 25 7.744 1.072 -10.648 1.00 0.00 C ATOM 353 O THR A 25 8.659 1.389 -9.888 1.00 0.00 O ATOM 354 CB THR A 25 5.337 1.719 -10.343 1.00 0.00 C ATOM 355 OG1 THR A 25 4.138 1.417 -9.653 1.00 0.00 O ATOM 356 CG2 THR A 25 4.990 1.901 -11.805 1.00 0.00 C ATOM 0 H THR A 25 5.969 0.983 -8.076 1.00 0.00 H new ATOM 0 HA THR A 25 6.087 -0.274 -10.624 1.00 0.00 H new ATOM 0 HB THR A 25 5.785 2.642 -9.976 1.00 0.00 H new ATOM 0 HG1 THR A 25 4.220 1.695 -8.717 1.00 0.00 H new ATOM 0 HG21 THR A 25 4.240 2.685 -11.906 1.00 0.00 H new ATOM 0 HG22 THR A 25 5.886 2.182 -12.359 1.00 0.00 H new ATOM 0 HG23 THR A 25 4.594 0.967 -12.204 1.00 0.00 H new ATOM 364 N SER A 26 7.868 1.076 -11.971 1.00 0.00 N ATOM 365 CA SER A 26 9.115 1.463 -12.625 1.00 0.00 C ATOM 366 C SER A 26 9.429 2.943 -12.412 1.00 0.00 C ATOM 367 O SER A 26 10.592 3.347 -12.444 1.00 0.00 O ATOM 368 CB SER A 26 9.042 1.160 -14.122 1.00 0.00 C ATOM 369 OG SER A 26 8.360 -0.059 -14.363 1.00 0.00 O ATOM 0 H SER A 26 7.120 0.815 -12.613 1.00 0.00 H new ATOM 0 HA SER A 26 9.918 0.880 -12.173 1.00 0.00 H new ATOM 0 HB2 SER A 26 8.531 1.974 -14.636 1.00 0.00 H new ATOM 0 HB3 SER A 26 10.049 1.104 -14.535 1.00 0.00 H new ATOM 0 HG SER A 26 8.325 -0.229 -15.327 1.00 0.00 H new ATOM 375 N VAL A 27 8.393 3.748 -12.200 1.00 0.00 N ATOM 376 CA VAL A 27 8.574 5.180 -11.990 1.00 0.00 C ATOM 377 C VAL A 27 7.806 5.661 -10.763 1.00 0.00 C ATOM 378 O VAL A 27 7.296 6.781 -10.736 1.00 0.00 O ATOM 379 CB VAL A 27 8.119 5.991 -13.220 1.00 0.00 C ATOM 380 CG1 VAL A 27 6.618 5.847 -13.435 1.00 0.00 C ATOM 381 CG2 VAL A 27 8.508 7.456 -13.071 1.00 0.00 C ATOM 0 H VAL A 27 7.423 3.435 -12.169 1.00 0.00 H new ATOM 0 HA VAL A 27 9.640 5.342 -11.831 1.00 0.00 H new ATOM 0 HB VAL A 27 8.626 5.593 -14.099 1.00 0.00 H new ATOM 0 HG11 VAL A 27 6.318 6.427 -14.308 1.00 0.00 H new ATOM 0 HG12 VAL A 27 6.372 4.797 -13.595 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.088 6.214 -12.556 1.00 0.00 H new ATOM 0 HG21 VAL A 27 8.178 8.011 -13.949 1.00 0.00 H new ATOM 0 HG22 VAL A 27 8.034 7.870 -12.181 1.00 0.00 H new ATOM 0 HG23 VAL A 27 9.591 7.537 -12.976 1.00 0.00 H new ATOM 391 N SER A 28 7.724 4.808 -9.750 1.00 0.00 N ATOM 392 CA SER A 28 7.013 5.156 -8.528 1.00 0.00 C ATOM 393 C SER A 28 7.635 4.471 -7.314 1.00 0.00 C ATOM 394 O SER A 28 8.331 5.105 -6.521 1.00 0.00 O ATOM 395 CB SER A 28 5.534 4.778 -8.654 1.00 0.00 C ATOM 396 OG SER A 28 4.698 5.892 -8.393 1.00 0.00 O ATOM 0 H SER A 28 8.138 3.876 -9.750 1.00 0.00 H new ATOM 0 HA SER A 28 7.093 6.233 -8.383 1.00 0.00 H new ATOM 0 HB2 SER A 28 5.337 4.399 -9.657 1.00 0.00 H new ATOM 0 HB3 SER A 28 5.301 3.973 -7.957 1.00 0.00 H new ATOM 0 HG SER A 28 4.904 6.255 -7.506 1.00 0.00 H new ATOM 402 N SER A 29 7.376 3.177 -7.176 1.00 0.00 N ATOM 403 CA SER A 29 7.903 2.397 -6.058 1.00 0.00 C ATOM 404 C SER A 29 7.593 3.071 -4.725 1.00 0.00 C ATOM 405 O SER A 29 8.285 4.000 -4.308 1.00 0.00 O ATOM 406 CB SER A 29 9.412 2.196 -6.208 1.00 0.00 C ATOM 407 OG SER A 29 9.705 1.316 -7.280 1.00 0.00 O ATOM 0 H SER A 29 6.802 2.641 -7.827 1.00 0.00 H new ATOM 0 HA SER A 29 7.415 1.422 -6.070 1.00 0.00 H new ATOM 0 HB2 SER A 29 9.895 3.158 -6.381 1.00 0.00 H new ATOM 0 HB3 SER A 29 9.823 1.795 -5.281 1.00 0.00 H new ATOM 0 HG SER A 29 9.216 1.601 -8.080 1.00 0.00 H new ATOM 413 N HIS A 30 6.533 2.606 -4.072 1.00 0.00 N ATOM 414 CA HIS A 30 6.107 3.170 -2.799 1.00 0.00 C ATOM 415 C HIS A 30 5.883 2.082 -1.753 1.00 0.00 C ATOM 416 O HIS A 30 5.948 0.891 -2.057 1.00 0.00 O ATOM 417 CB HIS A 30 4.825 3.973 -3.009 1.00 0.00 C ATOM 418 CG HIS A 30 4.953 4.994 -4.094 1.00 0.00 C ATOM 419 ND1 HIS A 30 4.654 6.328 -3.918 1.00 0.00 N ATOM 420 CD2 HIS A 30 5.368 4.869 -5.375 1.00 0.00 C ATOM 421 CE1 HIS A 30 4.882 6.979 -5.045 1.00 0.00 C ATOM 422 NE2 HIS A 30 5.317 6.118 -5.944 1.00 0.00 N ATOM 0 H HIS A 30 5.952 1.837 -4.406 1.00 0.00 H new ATOM 0 HA HIS A 30 6.896 3.824 -2.428 1.00 0.00 H new ATOM 0 HB2 HIS A 30 4.010 3.291 -3.252 1.00 0.00 H new ATOM 0 HB3 HIS A 30 4.557 4.471 -2.077 1.00 0.00 H new ATOM 0 HD1 HIS A 30 4.311 6.747 -3.054 1.00 0.00 H new ATOM 0 HD2 HIS A 30 5.681 3.957 -5.860 1.00 0.00 H new ATOM 0 HE1 HIS A 30 4.737 8.037 -5.203 1.00 0.00 H new ATOM 431 N TYR A 31 5.620 2.503 -0.518 1.00 0.00 N ATOM 432 CA TYR A 31 5.387 1.568 0.578 1.00 0.00 C ATOM 433 C TYR A 31 4.107 1.914 1.330 1.00 0.00 C ATOM 434 O TYR A 31 3.622 3.043 1.264 1.00 0.00 O ATOM 435 CB TYR A 31 6.575 1.574 1.542 1.00 0.00 C ATOM 436 CG TYR A 31 7.709 0.669 1.114 1.00 0.00 C ATOM 437 CD1 TYR A 31 8.629 1.082 0.158 1.00 0.00 C ATOM 438 CD2 TYR A 31 7.858 -0.597 1.666 1.00 0.00 C ATOM 439 CE1 TYR A 31 9.666 0.258 -0.235 1.00 0.00 C ATOM 440 CE2 TYR A 31 8.893 -1.426 1.277 1.00 0.00 C ATOM 441 CZ TYR A 31 9.794 -0.994 0.327 1.00 0.00 C ATOM 442 OH TYR A 31 10.826 -1.817 -0.062 1.00 0.00 O ATOM 0 H TYR A 31 5.563 3.486 -0.252 1.00 0.00 H new ATOM 0 HA TYR A 31 5.277 0.571 0.152 1.00 0.00 H new ATOM 0 HB2 TYR A 31 6.951 2.593 1.636 1.00 0.00 H new ATOM 0 HB3 TYR A 31 6.231 1.269 2.530 1.00 0.00 H new ATOM 0 HD1 TYR A 31 8.532 2.062 -0.285 1.00 0.00 H new ATOM 0 HD2 TYR A 31 7.154 -0.939 2.411 1.00 0.00 H new ATOM 0 HE1 TYR A 31 10.373 0.593 -0.979 1.00 0.00 H new ATOM 0 HE2 TYR A 31 8.996 -2.408 1.715 1.00 0.00 H new ATOM 0 HH TYR A 31 10.773 -2.663 0.430 1.00 0.00 H new ATOM 452 N CYS A 32 3.565 0.933 2.047 1.00 0.00 N ATOM 453 CA CYS A 32 2.342 1.133 2.813 1.00 0.00 C ATOM 454 C CYS A 32 2.660 1.645 4.213 1.00 0.00 C ATOM 455 O CYS A 32 3.738 1.388 4.749 1.00 0.00 O ATOM 456 CB CYS A 32 1.551 -0.175 2.902 1.00 0.00 C ATOM 457 SG CYS A 32 -0.249 0.026 2.701 1.00 0.00 S ATOM 0 H CYS A 32 3.955 -0.007 2.112 1.00 0.00 H new ATOM 0 HA CYS A 32 1.737 1.880 2.299 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.916 -0.860 2.137 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.748 -0.641 3.868 1.00 0.00 H new ATOM 462 N THR A 33 1.713 2.365 4.801 1.00 0.00 N ATOM 463 CA THR A 33 1.889 2.910 6.141 1.00 0.00 C ATOM 464 C THR A 33 0.953 2.218 7.129 1.00 0.00 C ATOM 465 O THR A 33 0.622 2.769 8.178 1.00 0.00 O ATOM 466 CB THR A 33 1.633 4.419 6.135 1.00 0.00 C ATOM 467 OG1 THR A 33 1.501 4.915 7.456 1.00 0.00 O ATOM 468 CG2 THR A 33 0.389 4.814 5.369 1.00 0.00 C ATOM 0 H THR A 33 0.815 2.585 4.371 1.00 0.00 H new ATOM 0 HA THR A 33 2.917 2.729 6.456 1.00 0.00 H new ATOM 0 HB THR A 33 2.500 4.853 5.637 1.00 0.00 H new ATOM 0 HG1 THR A 33 0.816 4.400 7.932 1.00 0.00 H new ATOM 0 HG21 THR A 33 0.268 5.897 5.405 1.00 0.00 H new ATOM 0 HG22 THR A 33 0.484 4.494 4.331 1.00 0.00 H new ATOM 0 HG23 THR A 33 -0.482 4.336 5.818 1.00 0.00 H new ATOM 476 N GLY A 34 0.531 1.003 6.785 1.00 0.00 N ATOM 477 CA GLY A 34 -0.362 0.252 7.652 1.00 0.00 C ATOM 478 C GLY A 34 -1.551 1.071 8.120 1.00 0.00 C ATOM 479 O GLY A 34 -2.089 0.835 9.202 1.00 0.00 O ATOM 0 H GLY A 34 0.791 0.526 5.922 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -0.720 -0.630 7.121 1.00 0.00 H new ATOM 0 HA3 GLY A 34 0.194 -0.102 8.520 1.00 0.00 H new ATOM 483 N ARG A 35 -1.961 2.037 7.304 1.00 0.00 N ATOM 484 CA ARG A 35 -3.092 2.895 7.641 1.00 0.00 C ATOM 485 C ARG A 35 -4.297 2.581 6.764 1.00 0.00 C ATOM 486 O ARG A 35 -5.337 2.138 7.251 1.00 0.00 O ATOM 487 CB ARG A 35 -2.705 4.367 7.489 1.00 0.00 C ATOM 488 CG ARG A 35 -3.359 5.277 8.515 1.00 0.00 C ATOM 489 CD ARG A 35 -4.795 5.602 8.137 1.00 0.00 C ATOM 490 NE ARG A 35 -4.888 6.820 7.335 1.00 0.00 N ATOM 491 CZ ARG A 35 -6.012 7.513 7.167 1.00 0.00 C ATOM 492 NH1 ARG A 35 -7.139 7.113 7.743 1.00 0.00 N ATOM 493 NH2 ARG A 35 -6.009 8.610 6.422 1.00 0.00 N ATOM 0 H ARG A 35 -1.527 2.245 6.405 1.00 0.00 H new ATOM 0 HA ARG A 35 -3.363 2.702 8.679 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -1.622 4.460 7.571 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -2.979 4.705 6.489 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -3.339 4.797 9.494 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -2.786 6.201 8.601 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -5.221 4.768 7.580 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -5.391 5.718 9.042 1.00 0.00 H new ATOM 0 HE ARG A 35 -4.042 7.159 6.877 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -7.147 6.271 8.318 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -7.997 7.648 7.611 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -5.146 8.923 5.978 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -6.870 9.141 6.293 1.00 0.00 H new ATOM 507 N SER A 36 -4.147 2.816 5.468 1.00 0.00 N ATOM 508 CA SER A 36 -5.219 2.561 4.512 1.00 0.00 C ATOM 509 C SER A 36 -4.717 1.717 3.346 1.00 0.00 C ATOM 510 O SER A 36 -3.518 1.469 3.219 1.00 0.00 O ATOM 511 CB SER A 36 -5.792 3.881 3.993 1.00 0.00 C ATOM 512 OG SER A 36 -4.758 4.776 3.622 1.00 0.00 O ATOM 0 H SER A 36 -3.291 3.184 5.052 1.00 0.00 H new ATOM 0 HA SER A 36 -6.006 2.008 5.024 1.00 0.00 H new ATOM 0 HB2 SER A 36 -6.436 3.689 3.135 1.00 0.00 H new ATOM 0 HB3 SER A 36 -6.414 4.338 4.762 1.00 0.00 H new ATOM 0 HG SER A 36 -5.151 5.611 3.292 1.00 0.00 H new ATOM 518 N CYS A 37 -5.640 1.279 2.495 1.00 0.00 N ATOM 519 CA CYS A 37 -5.285 0.464 1.340 1.00 0.00 C ATOM 520 C CYS A 37 -4.919 1.336 0.140 1.00 0.00 C ATOM 521 O CYS A 37 -4.652 0.826 -0.948 1.00 0.00 O ATOM 522 CB CYS A 37 -6.440 -0.466 0.971 1.00 0.00 C ATOM 523 SG CYS A 37 -6.636 -1.886 2.096 1.00 0.00 S ATOM 0 H CYS A 37 -6.637 1.475 2.584 1.00 0.00 H new ATOM 0 HA CYS A 37 -4.414 -0.134 1.609 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -7.367 0.108 0.962 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -6.285 -0.837 -0.042 1.00 0.00 H new ATOM 528 N GLU A 38 -4.909 2.651 0.341 1.00 0.00 N ATOM 529 CA GLU A 38 -4.577 3.584 -0.729 1.00 0.00 C ATOM 530 C GLU A 38 -3.090 3.924 -0.718 1.00 0.00 C ATOM 531 O GLU A 38 -2.660 4.852 -0.033 1.00 0.00 O ATOM 532 CB GLU A 38 -5.405 4.863 -0.593 1.00 0.00 C ATOM 533 CG GLU A 38 -6.877 4.608 -0.312 1.00 0.00 C ATOM 534 CD GLU A 38 -7.764 5.749 -0.769 1.00 0.00 C ATOM 535 OE1 GLU A 38 -8.897 5.863 -0.256 1.00 0.00 O ATOM 536 OE2 GLU A 38 -7.326 6.529 -1.641 1.00 0.00 O ATOM 0 H GLU A 38 -5.127 3.093 1.234 1.00 0.00 H new ATOM 0 HA GLU A 38 -4.813 3.104 -1.679 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -4.990 5.471 0.211 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -5.314 5.444 -1.511 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -7.185 3.690 -0.813 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -7.017 4.450 0.757 1.00 0.00 H new ATOM 543 N CYS A 39 -2.310 3.169 -1.487 1.00 0.00 N ATOM 544 CA CYS A 39 -0.867 3.390 -1.574 1.00 0.00 C ATOM 545 C CYS A 39 -0.557 4.869 -1.818 1.00 0.00 C ATOM 546 O CYS A 39 -1.083 5.472 -2.754 1.00 0.00 O ATOM 547 CB CYS A 39 -0.272 2.533 -2.696 1.00 0.00 C ATOM 548 SG CYS A 39 1.548 2.565 -2.786 1.00 0.00 S ATOM 0 H CYS A 39 -2.652 2.398 -2.060 1.00 0.00 H new ATOM 0 HA CYS A 39 -0.416 3.099 -0.626 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -0.599 1.502 -2.561 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -0.677 2.873 -3.649 1.00 0.00 H new ATOM 553 N PRO A 40 0.298 5.478 -0.974 1.00 0.00 N ATOM 554 CA PRO A 40 0.663 6.893 -1.106 1.00 0.00 C ATOM 555 C PRO A 40 1.236 7.222 -2.480 1.00 0.00 C ATOM 556 O PRO A 40 1.695 6.338 -3.202 1.00 0.00 O ATOM 557 CB PRO A 40 1.725 7.106 -0.017 1.00 0.00 C ATOM 558 CG PRO A 40 2.159 5.737 0.388 1.00 0.00 C ATOM 559 CD PRO A 40 0.971 4.847 0.171 1.00 0.00 C ATOM 0 HA PRO A 40 -0.207 7.541 -0.997 1.00 0.00 H new ATOM 0 HB2 PRO A 40 2.565 7.688 -0.396 1.00 0.00 H new ATOM 0 HB3 PRO A 40 1.314 7.654 0.831 1.00 0.00 H new ATOM 0 HG2 PRO A 40 3.010 5.405 -0.207 1.00 0.00 H new ATOM 0 HG3 PRO A 40 2.474 5.720 1.431 1.00 0.00 H new ATOM 0 HD2 PRO A 40 1.268 3.822 -0.049 1.00 0.00 H new ATOM 0 HD3 PRO A 40 0.327 4.811 1.049 1.00 0.00 H new ATOM 567 N SER A 41 1.203 8.504 -2.834 1.00 0.00 N ATOM 568 CA SER A 41 1.717 8.956 -4.121 1.00 0.00 C ATOM 569 C SER A 41 3.139 9.493 -3.984 1.00 0.00 C ATOM 570 O SER A 41 3.581 10.317 -4.786 1.00 0.00 O ATOM 571 CB SER A 41 0.805 10.036 -4.705 1.00 0.00 C ATOM 572 OG SER A 41 1.106 11.310 -4.160 1.00 0.00 O ATOM 0 H SER A 41 0.825 9.247 -2.247 1.00 0.00 H new ATOM 0 HA SER A 41 1.737 8.101 -4.797 1.00 0.00 H new ATOM 0 HB2 SER A 41 0.919 10.065 -5.789 1.00 0.00 H new ATOM 0 HB3 SER A 41 -0.236 9.787 -4.500 1.00 0.00 H new ATOM 0 HG SER A 41 0.510 11.982 -4.551 1.00 0.00 H new ATOM 578 N TYR A 42 3.852 9.021 -2.966 1.00 0.00 N ATOM 579 CA TYR A 42 5.224 9.453 -2.729 1.00 0.00 C ATOM 580 C TYR A 42 6.098 8.273 -2.306 1.00 0.00 C ATOM 581 O TYR A 42 5.626 7.347 -1.648 1.00 0.00 O ATOM 582 CB TYR A 42 5.260 10.543 -1.655 1.00 0.00 C ATOM 583 CG TYR A 42 4.859 10.056 -0.281 1.00 0.00 C ATOM 584 CD1 TYR A 42 5.819 9.732 0.668 1.00 0.00 C ATOM 585 CD2 TYR A 42 3.520 9.920 0.066 1.00 0.00 C ATOM 586 CE1 TYR A 42 5.458 9.285 1.925 1.00 0.00 C ATOM 587 CE2 TYR A 42 3.151 9.474 1.320 1.00 0.00 C ATOM 588 CZ TYR A 42 4.123 9.158 2.246 1.00 0.00 C ATOM 589 OH TYR A 42 3.759 8.714 3.496 1.00 0.00 O ATOM 0 H TYR A 42 3.502 8.340 -2.293 1.00 0.00 H new ATOM 0 HA TYR A 42 5.619 9.860 -3.660 1.00 0.00 H new ATOM 0 HB2 TYR A 42 6.267 10.958 -1.604 1.00 0.00 H new ATOM 0 HB3 TYR A 42 4.596 11.355 -1.951 1.00 0.00 H new ATOM 0 HD1 TYR A 42 6.865 9.831 0.420 1.00 0.00 H new ATOM 0 HD2 TYR A 42 2.756 10.167 -0.656 1.00 0.00 H new ATOM 0 HE1 TYR A 42 6.217 9.037 2.652 1.00 0.00 H new ATOM 0 HE2 TYR A 42 2.106 9.373 1.574 1.00 0.00 H new ATOM 0 HH TYR A 42 2.782 8.682 3.560 1.00 0.00 H new ATOM 599 N PRO A 43 7.388 8.291 -2.680 1.00 0.00 N ATOM 600 CA PRO A 43 8.324 7.216 -2.336 1.00 0.00 C ATOM 601 C PRO A 43 8.691 7.220 -0.856 1.00 0.00 C ATOM 602 O PRO A 43 8.608 8.250 -0.188 1.00 0.00 O ATOM 603 CB PRO A 43 9.551 7.531 -3.193 1.00 0.00 C ATOM 604 CG PRO A 43 9.497 9.004 -3.396 1.00 0.00 C ATOM 605 CD PRO A 43 8.036 9.357 -3.468 1.00 0.00 C ATOM 0 HA PRO A 43 7.900 6.229 -2.520 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.472 7.233 -2.692 1.00 0.00 H new ATOM 0 HB3 PRO A 43 9.519 6.998 -4.143 1.00 0.00 H new ATOM 0 HG2 PRO A 43 9.986 9.530 -2.576 1.00 0.00 H new ATOM 0 HG3 PRO A 43 10.014 9.291 -4.312 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.840 10.343 -3.048 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.676 9.372 -4.497 1.00 0.00 H new