USER MOD reduce.3.24.130724 H: found=0, std=0, add=413, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 407 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 41 CYS SG : rot 70:sc= -2.17! USER MOD Set 1.2: A 44 CYS SG : rot -47:sc= 0.853 USER MOD Set 1.3: A 57 HIS : no HD1:sc= -5.88! K(o=-12!,f=-10) USER MOD Set 1.4: A 61 SER OG : rot 130:sc=-0.00725 USER MOD Set 1.5: A 62 HIS : no HD1:sc= -4.56! C(o=-12!,f=-12!) USER MOD Set 2.1: A 20 LYS NZ :NH3+ -151:sc= 0.417 (180deg=0) USER MOD Set 2.2: A 24 ASN : amide:sc= -1.43 K(o=-2.3,f=-13!) USER MOD Set 2.3: A 27 GLN : amide:sc= -1.29 X(o=-2.3,f=-2) USER MOD Set 3.1: A 10 CYS SG : rot 140:sc= -1.94 USER MOD Set 3.2: A 13 CYS SG : rot -38:sc= -0.348 USER MOD Set 3.3: A 26 HIS : no HD1:sc= -4.73! C(o=-13!,f=-14!) USER MOD Set 3.4: A 30 HIS : no HE2:sc= -6.2! C(o=-13!,f=-14!) USER MOD Single : A 9 GLN : amide:sc= -0.943 K(o=-0.94,f=-0.3) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 CYS SG : rot 76:sc= 1.08 USER MOD Single : A 19 GLN : amide:sc= -0.0307 K(o=-0.031,f=-0.71) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 LYS NZ :NH3+ 160:sc= -0.0592 (180deg=-0.359) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 SER OG : rot 180:sc= -0.207 USER MOD Single : A 59 SER OG : rot -32:sc= 0.105 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -13.550 -12.134 6.581 1.00 0.00 N ATOM 60 CA GLY A 7 -13.354 -10.762 7.010 1.00 0.00 C ATOM 61 C GLY A 7 -13.161 -9.812 5.844 1.00 0.00 C ATOM 62 O GLY A 7 -12.664 -10.206 4.788 1.00 0.00 O ATOM 0 HA2 GLY A 7 -14.215 -10.442 7.597 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -12.484 -10.710 7.665 1.00 0.00 H new ATOM 66 N LEU A 8 -13.555 -8.558 6.034 1.00 0.00 N ATOM 67 CA LEU A 8 -13.424 -7.549 4.988 1.00 0.00 C ATOM 68 C LEU A 8 -11.962 -7.168 4.779 1.00 0.00 C ATOM 69 O LEU A 8 -11.116 -7.427 5.634 1.00 0.00 O ATOM 70 CB LEU A 8 -14.241 -6.306 5.347 1.00 0.00 C ATOM 71 CG LEU A 8 -15.724 -6.537 5.636 1.00 0.00 C ATOM 72 CD1 LEU A 8 -16.226 -5.548 6.677 1.00 0.00 C ATOM 73 CD2 LEU A 8 -16.541 -6.428 4.357 1.00 0.00 C ATOM 0 H LEU A 8 -13.968 -8.215 6.902 1.00 0.00 H new ATOM 0 HA LEU A 8 -13.806 -7.972 4.059 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -13.789 -5.840 6.223 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -14.158 -5.592 4.527 1.00 0.00 H new ATOM 0 HG LEU A 8 -15.843 -7.545 6.035 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -17.284 -5.728 6.870 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -15.662 -5.675 7.601 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -16.092 -4.531 6.307 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -17.594 -6.595 4.583 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -16.415 -5.434 3.929 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -16.200 -7.177 3.642 1.00 0.00 H new ATOM 85 N GLN A 9 -11.674 -6.551 3.638 1.00 0.00 N ATOM 86 CA GLN A 9 -10.314 -6.133 3.318 1.00 0.00 C ATOM 87 C GLN A 9 -10.319 -4.994 2.304 1.00 0.00 C ATOM 88 O GLN A 9 -10.956 -5.086 1.254 1.00 0.00 O ATOM 89 CB GLN A 9 -9.511 -7.314 2.772 1.00 0.00 C ATOM 90 CG GLN A 9 -8.116 -6.935 2.301 1.00 0.00 C ATOM 91 CD GLN A 9 -7.099 -8.034 2.545 1.00 0.00 C ATOM 92 OE1 GLN A 9 -7.235 -9.146 2.033 1.00 0.00 O ATOM 93 NE2 GLN A 9 -6.073 -7.727 3.329 1.00 0.00 N ATOM 0 H GLN A 9 -12.364 -6.329 2.920 1.00 0.00 H new ATOM 0 HA GLN A 9 -9.845 -5.776 4.235 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -9.429 -8.076 3.547 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -10.057 -7.761 1.941 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -8.147 -6.703 1.236 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -7.797 -6.029 2.816 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -6.001 -6.793 3.732 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -5.357 -8.425 3.529 1.00 0.00 H new ATOM 102 N CYS A 10 -9.606 -3.920 2.624 1.00 0.00 N ATOM 103 CA CYS A 10 -9.528 -2.762 1.742 1.00 0.00 C ATOM 104 C CYS A 10 -8.636 -3.053 0.539 1.00 0.00 C ATOM 105 O CYS A 10 -7.713 -3.863 0.620 1.00 0.00 O ATOM 106 CB CYS A 10 -8.992 -1.548 2.505 1.00 0.00 C ATOM 107 SG CYS A 10 -8.253 -0.267 1.441 1.00 0.00 S ATOM 0 H CYS A 10 -9.073 -3.827 3.489 1.00 0.00 H new ATOM 0 HA CYS A 10 -10.533 -2.543 1.383 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -9.806 -1.104 3.078 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -8.244 -1.885 3.223 1.00 0.00 H new ATOM 0 HG CYS A 10 -8.591 0.909 1.879 1.00 0.00 H new ATOM 112 N GLU A 11 -8.920 -2.387 -0.576 1.00 0.00 N ATOM 113 CA GLU A 11 -8.144 -2.576 -1.796 1.00 0.00 C ATOM 114 C GLU A 11 -7.100 -1.474 -1.953 1.00 0.00 C ATOM 115 O GLU A 11 -6.019 -1.702 -2.497 1.00 0.00 O ATOM 116 CB GLU A 11 -9.067 -2.596 -3.016 1.00 0.00 C ATOM 117 CG GLU A 11 -9.766 -1.272 -3.273 1.00 0.00 C ATOM 118 CD GLU A 11 -10.790 -1.358 -4.388 1.00 0.00 C ATOM 119 OE1 GLU A 11 -10.633 -2.227 -5.272 1.00 0.00 O ATOM 120 OE2 GLU A 11 -11.747 -0.557 -4.377 1.00 0.00 O ATOM 0 H GLU A 11 -9.681 -1.713 -0.660 1.00 0.00 H new ATOM 0 HA GLU A 11 -7.629 -3.534 -1.723 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -8.485 -2.867 -3.897 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -9.819 -3.373 -2.879 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -10.258 -0.942 -2.358 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -9.022 -0.516 -3.526 1.00 0.00 H new ATOM 127 N ILE A 12 -7.432 -0.280 -1.474 1.00 0.00 N ATOM 128 CA ILE A 12 -6.524 0.856 -1.560 1.00 0.00 C ATOM 129 C ILE A 12 -5.161 0.517 -0.966 1.00 0.00 C ATOM 130 O ILE A 12 -4.165 0.421 -1.684 1.00 0.00 O ATOM 131 CB ILE A 12 -7.095 2.089 -0.835 1.00 0.00 C ATOM 132 CG1 ILE A 12 -8.349 2.594 -1.552 1.00 0.00 C ATOM 133 CG2 ILE A 12 -6.046 3.188 -0.753 1.00 0.00 C ATOM 134 CD1 ILE A 12 -9.634 2.020 -0.999 1.00 0.00 C ATOM 0 H ILE A 12 -8.323 -0.075 -1.022 1.00 0.00 H new ATOM 0 HA ILE A 12 -6.409 1.088 -2.619 1.00 0.00 H new ATOM 0 HB ILE A 12 -7.371 1.801 0.179 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -8.386 3.681 -1.480 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -8.276 2.347 -2.611 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -6.464 4.053 -0.238 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -5.179 2.823 -0.203 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -5.742 3.477 -1.759 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -10.481 2.422 -1.555 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -9.619 0.934 -1.096 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -9.730 2.289 0.053 1.00 0.00 H new ATOM 146 N CYS A 13 -5.124 0.335 0.350 1.00 0.00 N ATOM 147 CA CYS A 13 -3.884 0.005 1.042 1.00 0.00 C ATOM 148 C CYS A 13 -3.782 -1.498 1.289 1.00 0.00 C ATOM 149 O CYS A 13 -2.730 -2.102 1.084 1.00 0.00 O ATOM 150 CB CYS A 13 -3.801 0.758 2.371 1.00 0.00 C ATOM 151 SG CYS A 13 -5.106 0.313 3.561 1.00 0.00 S ATOM 0 H CYS A 13 -5.939 0.411 0.959 1.00 0.00 H new ATOM 0 HA CYS A 13 -3.051 0.309 0.407 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.829 0.565 2.825 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -3.854 1.829 2.174 1.00 0.00 H new ATOM 0 HG CYS A 13 -6.224 0.119 2.927 1.00 0.00 H new ATOM 156 N GLY A 14 -4.885 -2.095 1.732 1.00 0.00 N ATOM 157 CA GLY A 14 -4.899 -3.521 2.000 1.00 0.00 C ATOM 158 C GLY A 14 -5.180 -3.834 3.456 1.00 0.00 C ATOM 159 O GLY A 14 -4.642 -4.795 4.007 1.00 0.00 O ATOM 0 H GLY A 14 -5.768 -1.617 1.910 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.656 -3.997 1.377 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -3.937 -3.950 1.718 1.00 0.00 H new ATOM 163 N PHE A 15 -6.024 -3.021 4.083 1.00 0.00 N ATOM 164 CA PHE A 15 -6.373 -3.215 5.485 1.00 0.00 C ATOM 165 C PHE A 15 -7.408 -4.325 5.640 1.00 0.00 C ATOM 166 O PHE A 15 -7.925 -4.850 4.653 1.00 0.00 O ATOM 167 CB PHE A 15 -6.912 -1.914 6.083 1.00 0.00 C ATOM 168 CG PHE A 15 -6.992 -1.931 7.583 1.00 0.00 C ATOM 169 CD1 PHE A 15 -5.929 -2.395 8.341 1.00 0.00 C ATOM 170 CD2 PHE A 15 -8.130 -1.482 8.234 1.00 0.00 C ATOM 171 CE1 PHE A 15 -5.999 -2.412 9.721 1.00 0.00 C ATOM 172 CE2 PHE A 15 -8.205 -1.496 9.614 1.00 0.00 C ATOM 173 CZ PHE A 15 -7.139 -1.963 10.359 1.00 0.00 C ATOM 0 H PHE A 15 -6.479 -2.222 3.642 1.00 0.00 H new ATOM 0 HA PHE A 15 -5.470 -3.507 6.021 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -6.273 -1.088 5.771 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -7.905 -1.721 5.676 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -5.035 -2.747 7.848 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -8.967 -1.117 7.657 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -5.163 -2.776 10.300 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -9.097 -1.142 10.110 1.00 0.00 H new ATOM 0 HZ PHE A 15 -7.197 -1.977 11.437 1.00 0.00 H new ATOM 183 N THR A 16 -7.706 -4.680 6.886 1.00 0.00 N ATOM 184 CA THR A 16 -8.676 -5.729 7.171 1.00 0.00 C ATOM 185 C THR A 16 -9.429 -5.444 8.466 1.00 0.00 C ATOM 186 O THR A 16 -8.825 -5.112 9.486 1.00 0.00 O ATOM 187 CB THR A 16 -7.999 -7.108 7.277 1.00 0.00 C ATOM 188 OG1 THR A 16 -6.641 -6.955 7.705 1.00 0.00 O ATOM 189 CG2 THR A 16 -8.036 -7.834 5.941 1.00 0.00 C ATOM 0 H THR A 16 -7.289 -4.256 7.714 1.00 0.00 H new ATOM 0 HA THR A 16 -9.380 -5.742 6.339 1.00 0.00 H new ATOM 0 HB THR A 16 -8.546 -7.701 8.010 1.00 0.00 H new ATOM 0 HG1 THR A 16 -6.218 -7.836 7.772 1.00 0.00 H new ATOM 0 HG21 THR A 16 -7.552 -8.805 6.041 1.00 0.00 H new ATOM 0 HG22 THR A 16 -9.072 -7.975 5.632 1.00 0.00 H new ATOM 0 HG23 THR A 16 -7.511 -7.243 5.191 1.00 0.00 H new ATOM 197 N CYS A 17 -10.750 -5.576 8.418 1.00 0.00 N ATOM 198 CA CYS A 17 -11.586 -5.333 9.588 1.00 0.00 C ATOM 199 C CYS A 17 -12.861 -6.168 9.529 1.00 0.00 C ATOM 200 O CYS A 17 -13.477 -6.304 8.472 1.00 0.00 O ATOM 201 CB CYS A 17 -11.939 -3.848 9.689 1.00 0.00 C ATOM 202 SG CYS A 17 -10.863 -2.907 10.797 1.00 0.00 S ATOM 0 H CYS A 17 -11.265 -5.850 7.581 1.00 0.00 H new ATOM 0 HA CYS A 17 -11.022 -5.626 10.474 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -11.893 -3.406 8.694 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -12.969 -3.753 10.033 1.00 0.00 H new ATOM 0 HG CYS A 17 -9.718 -2.701 10.218 1.00 0.00 H new ATOM 208 N ARG A 18 -13.249 -6.726 10.671 1.00 0.00 N ATOM 209 CA ARG A 18 -14.449 -7.551 10.749 1.00 0.00 C ATOM 210 C ARG A 18 -15.705 -6.701 10.576 1.00 0.00 C ATOM 211 O ARG A 18 -16.529 -6.966 9.702 1.00 0.00 O ATOM 212 CB ARG A 18 -14.500 -8.290 12.087 1.00 0.00 C ATOM 213 CG ARG A 18 -13.814 -9.646 12.061 1.00 0.00 C ATOM 214 CD ARG A 18 -14.712 -10.713 11.455 1.00 0.00 C ATOM 215 NE ARG A 18 -14.068 -12.023 11.434 1.00 0.00 N ATOM 216 CZ ARG A 18 -14.081 -12.865 12.462 1.00 0.00 C ATOM 217 NH1 ARG A 18 -14.704 -12.535 13.585 1.00 0.00 N ATOM 218 NH2 ARG A 18 -13.472 -14.040 12.367 1.00 0.00 N ATOM 0 H ARG A 18 -12.750 -6.622 11.555 1.00 0.00 H new ATOM 0 HA ARG A 18 -14.411 -8.281 9.941 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -14.033 -7.671 12.852 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -15.542 -8.425 12.378 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -12.890 -9.577 11.486 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -13.537 -9.935 13.075 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -15.639 -10.774 12.026 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -14.982 -10.425 10.439 1.00 0.00 H new ATOM 0 HE ARG A 18 -13.582 -12.308 10.584 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -15.175 -11.633 13.661 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -14.713 -13.183 14.373 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -12.993 -14.298 11.504 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -13.483 -14.685 13.157 1.00 0.00 H new ATOM 232 N GLN A 19 -15.843 -5.681 11.417 1.00 0.00 N ATOM 233 CA GLN A 19 -16.998 -4.794 11.357 1.00 0.00 C ATOM 234 C GLN A 19 -16.962 -3.936 10.097 1.00 0.00 C ATOM 235 O GLN A 19 -16.007 -3.192 9.867 1.00 0.00 O ATOM 236 CB GLN A 19 -17.045 -3.899 12.597 1.00 0.00 C ATOM 237 CG GLN A 19 -17.386 -4.648 13.875 1.00 0.00 C ATOM 238 CD GLN A 19 -18.852 -5.026 13.957 1.00 0.00 C ATOM 239 OE1 GLN A 19 -19.727 -4.255 13.562 1.00 0.00 O ATOM 240 NE2 GLN A 19 -19.128 -6.219 14.472 1.00 0.00 N ATOM 0 H GLN A 19 -15.170 -5.449 12.147 1.00 0.00 H new ATOM 0 HA GLN A 19 -17.896 -5.411 11.328 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -16.078 -3.410 12.719 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -17.782 -3.112 12.439 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -16.778 -5.551 13.936 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -17.126 -4.030 14.734 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -18.371 -6.826 14.787 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -20.097 -6.528 14.552 1.00 0.00 H new ATOM 249 N LYS A 20 -18.007 -4.043 9.284 1.00 0.00 N ATOM 250 CA LYS A 20 -18.096 -3.276 8.047 1.00 0.00 C ATOM 251 C LYS A 20 -18.036 -1.779 8.329 1.00 0.00 C ATOM 252 O LYS A 20 -17.077 -1.105 7.954 1.00 0.00 O ATOM 253 CB LYS A 20 -19.391 -3.615 7.305 1.00 0.00 C ATOM 254 CG LYS A 20 -19.380 -3.201 5.843 1.00 0.00 C ATOM 255 CD LYS A 20 -18.864 -4.317 4.951 1.00 0.00 C ATOM 256 CE LYS A 20 -19.372 -4.171 3.525 1.00 0.00 C ATOM 257 NZ LYS A 20 -18.488 -3.295 2.708 1.00 0.00 N ATOM 0 H LYS A 20 -18.805 -4.654 9.459 1.00 0.00 H new ATOM 0 HA LYS A 20 -17.245 -3.544 7.421 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -19.566 -4.689 7.369 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -20.226 -3.126 7.806 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -20.388 -2.924 5.535 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -18.755 -2.317 5.719 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -17.774 -4.311 4.952 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -19.178 -5.280 5.353 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -19.438 -5.155 3.060 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -20.380 -3.757 3.539 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -19.051 -2.826 1.970 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -18.050 -2.576 3.319 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -17.745 -3.870 2.263 1.00 0.00 H new ATOM 271 N ALA A 21 -19.065 -1.265 8.994 1.00 0.00 N ATOM 272 CA ALA A 21 -19.127 0.152 9.330 1.00 0.00 C ATOM 273 C ALA A 21 -17.735 0.714 9.597 1.00 0.00 C ATOM 274 O ALA A 21 -17.427 1.843 9.214 1.00 0.00 O ATOM 275 CB ALA A 21 -20.028 0.370 10.537 1.00 0.00 C ATOM 0 H ALA A 21 -19.868 -1.809 9.311 1.00 0.00 H new ATOM 0 HA ALA A 21 -19.547 0.684 8.477 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -20.065 1.433 10.776 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -21.033 0.014 10.310 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -19.632 -0.181 11.390 1.00 0.00 H new ATOM 281 N SER A 22 -16.899 -0.079 10.258 1.00 0.00 N ATOM 282 CA SER A 22 -15.540 0.341 10.581 1.00 0.00 C ATOM 283 C SER A 22 -14.653 0.314 9.340 1.00 0.00 C ATOM 284 O SER A 22 -13.940 1.276 9.051 1.00 0.00 O ATOM 285 CB SER A 22 -14.948 -0.562 11.665 1.00 0.00 C ATOM 286 OG SER A 22 -15.536 -0.297 12.926 1.00 0.00 O ATOM 0 H SER A 22 -17.138 -1.016 10.581 1.00 0.00 H new ATOM 0 HA SER A 22 -15.582 1.364 10.954 1.00 0.00 H new ATOM 0 HB2 SER A 22 -15.106 -1.607 11.399 1.00 0.00 H new ATOM 0 HB3 SER A 22 -13.871 -0.408 11.723 1.00 0.00 H new ATOM 0 HG SER A 22 -15.142 -0.888 13.601 1.00 0.00 H new ATOM 292 N LEU A 23 -14.704 -0.794 8.609 1.00 0.00 N ATOM 293 CA LEU A 23 -13.906 -0.949 7.398 1.00 0.00 C ATOM 294 C LEU A 23 -14.361 0.027 6.317 1.00 0.00 C ATOM 295 O LEU A 23 -13.566 0.807 5.796 1.00 0.00 O ATOM 296 CB LEU A 23 -14.003 -2.384 6.879 1.00 0.00 C ATOM 297 CG LEU A 23 -13.633 -2.594 5.410 1.00 0.00 C ATOM 298 CD1 LEU A 23 -14.808 -2.247 4.509 1.00 0.00 C ATOM 299 CD2 LEU A 23 -12.413 -1.761 5.044 1.00 0.00 C ATOM 0 H LEU A 23 -15.290 -1.598 8.834 1.00 0.00 H new ATOM 0 HA LEU A 23 -12.868 -0.729 7.647 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -13.356 -3.014 7.489 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -15.024 -2.735 7.029 1.00 0.00 H new ATOM 0 HG LEU A 23 -13.388 -3.646 5.263 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -14.526 -2.402 3.468 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -15.656 -2.886 4.755 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -15.085 -1.203 4.658 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -12.163 -1.922 3.995 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -12.631 -0.705 5.207 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -11.570 -2.058 5.667 1.00 0.00 H new ATOM 311 N ASN A 24 -15.648 -0.022 5.987 1.00 0.00 N ATOM 312 CA ASN A 24 -16.210 0.858 4.970 1.00 0.00 C ATOM 313 C ASN A 24 -15.775 2.302 5.199 1.00 0.00 C ATOM 314 O ASN A 24 -15.326 2.980 4.275 1.00 0.00 O ATOM 315 CB ASN A 24 -17.738 0.767 4.974 1.00 0.00 C ATOM 316 CG ASN A 24 -18.256 -0.303 4.033 1.00 0.00 C ATOM 317 OD1 ASN A 24 -17.527 -0.791 3.169 1.00 0.00 O ATOM 318 ND2 ASN A 24 -19.521 -0.673 4.197 1.00 0.00 N ATOM 0 H ASN A 24 -16.321 -0.662 6.409 1.00 0.00 H new ATOM 0 HA ASN A 24 -15.836 0.534 3.999 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -18.084 0.556 5.986 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -18.157 1.732 4.689 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -19.925 -1.389 3.593 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -20.088 -0.241 4.927 1.00 0.00 H new ATOM 325 N TRP A 25 -15.911 2.766 6.437 1.00 0.00 N ATOM 326 CA TRP A 25 -15.531 4.129 6.788 1.00 0.00 C ATOM 327 C TRP A 25 -14.055 4.376 6.495 1.00 0.00 C ATOM 328 O TRP A 25 -13.651 5.501 6.199 1.00 0.00 O ATOM 329 CB TRP A 25 -15.823 4.397 8.266 1.00 0.00 C ATOM 330 CG TRP A 25 -15.006 5.515 8.839 1.00 0.00 C ATOM 331 CD1 TRP A 25 -13.714 5.446 9.277 1.00 0.00 C ATOM 332 CD2 TRP A 25 -15.427 6.869 9.038 1.00 0.00 C ATOM 333 NE1 TRP A 25 -13.307 6.676 9.736 1.00 0.00 N ATOM 334 CE2 TRP A 25 -14.339 7.566 9.599 1.00 0.00 C ATOM 335 CE3 TRP A 25 -16.617 7.561 8.795 1.00 0.00 C ATOM 336 CZ2 TRP A 25 -14.408 8.919 9.922 1.00 0.00 C ATOM 337 CZ3 TRP A 25 -16.683 8.904 9.115 1.00 0.00 C ATOM 338 CH2 TRP A 25 -15.585 9.571 9.673 1.00 0.00 C ATOM 0 H TRP A 25 -16.281 2.218 7.214 1.00 0.00 H new ATOM 0 HA TRP A 25 -16.122 4.813 6.178 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -16.881 4.632 8.383 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -15.633 3.488 8.837 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -13.102 4.556 9.264 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -12.386 6.891 10.117 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -17.469 7.056 8.365 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -13.563 9.435 10.353 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -17.597 9.449 8.932 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -15.669 10.621 9.912 1.00 0.00 H new ATOM 349 N HIS A 26 -13.255 3.318 6.580 1.00 0.00 N ATOM 350 CA HIS A 26 -11.823 3.421 6.323 1.00 0.00 C ATOM 351 C HIS A 26 -11.548 3.560 4.828 1.00 0.00 C ATOM 352 O HIS A 26 -10.837 4.469 4.402 1.00 0.00 O ATOM 353 CB HIS A 26 -11.095 2.195 6.875 1.00 0.00 C ATOM 354 CG HIS A 26 -9.862 1.833 6.105 1.00 0.00 C ATOM 355 ND1 HIS A 26 -8.590 1.949 6.625 1.00 0.00 N ATOM 356 CD2 HIS A 26 -9.711 1.354 4.848 1.00 0.00 C ATOM 357 CE1 HIS A 26 -7.710 1.558 5.720 1.00 0.00 C ATOM 358 NE2 HIS A 26 -8.365 1.192 4.633 1.00 0.00 N ATOM 0 H HIS A 26 -13.574 2.380 6.825 1.00 0.00 H new ATOM 0 HA HIS A 26 -11.451 4.313 6.828 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -10.823 2.382 7.914 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -11.778 1.345 6.872 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -10.502 1.139 4.145 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -6.638 1.541 5.847 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -7.940 0.845 3.773 1.00 0.00 H new ATOM 366 N GLN A 27 -12.115 2.653 4.040 1.00 0.00 N ATOM 367 CA GLN A 27 -11.929 2.675 2.594 1.00 0.00 C ATOM 368 C GLN A 27 -12.107 4.086 2.043 1.00 0.00 C ATOM 369 O GLN A 27 -11.395 4.500 1.128 1.00 0.00 O ATOM 370 CB GLN A 27 -12.916 1.722 1.917 1.00 0.00 C ATOM 371 CG GLN A 27 -12.839 0.296 2.438 1.00 0.00 C ATOM 372 CD GLN A 27 -13.168 -0.733 1.374 1.00 0.00 C ATOM 373 OE1 GLN A 27 -14.300 -1.208 1.283 1.00 0.00 O ATOM 374 NE2 GLN A 27 -12.178 -1.082 0.562 1.00 0.00 N ATOM 0 H GLN A 27 -12.707 1.894 4.378 1.00 0.00 H new ATOM 0 HA GLN A 27 -10.912 2.347 2.379 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -13.929 2.098 2.061 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -12.727 1.719 0.844 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -11.837 0.107 2.823 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -13.528 0.181 3.275 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -11.255 -0.663 0.674 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -12.340 -1.770 -0.174 1.00 0.00 H new ATOM 383 N ARG A 28 -13.061 4.819 2.607 1.00 0.00 N ATOM 384 CA ARG A 28 -13.334 6.184 2.171 1.00 0.00 C ATOM 385 C ARG A 28 -12.290 7.150 2.723 1.00 0.00 C ATOM 386 O ARG A 28 -12.052 8.215 2.155 1.00 0.00 O ATOM 387 CB ARG A 28 -14.731 6.615 2.619 1.00 0.00 C ATOM 388 CG ARG A 28 -14.753 7.292 3.980 1.00 0.00 C ATOM 389 CD ARG A 28 -16.058 7.027 4.713 1.00 0.00 C ATOM 390 NE ARG A 28 -17.094 7.991 4.351 1.00 0.00 N ATOM 391 CZ ARG A 28 -18.395 7.759 4.490 1.00 0.00 C ATOM 392 NH1 ARG A 28 -18.817 6.602 4.980 1.00 0.00 N ATOM 393 NH2 ARG A 28 -19.276 8.687 4.138 1.00 0.00 N ATOM 0 H ARG A 28 -13.658 4.491 3.366 1.00 0.00 H new ATOM 0 HA ARG A 28 -13.286 6.208 1.082 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -15.147 7.296 1.877 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -15.380 5.740 2.647 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -13.918 6.932 4.580 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -14.616 8.366 3.855 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -16.404 6.019 4.484 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -15.885 7.068 5.788 1.00 0.00 H new ATOM 0 HE ARG A 28 -16.803 8.892 3.971 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -18.142 5.887 5.252 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -19.816 6.427 5.086 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -18.954 9.578 3.761 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -20.275 8.509 4.245 1.00 0.00 H new ATOM 407 N LYS A 29 -11.670 6.770 3.835 1.00 0.00 N ATOM 408 CA LYS A 29 -10.651 7.600 4.466 1.00 0.00 C ATOM 409 C LYS A 29 -9.554 7.965 3.470 1.00 0.00 C ATOM 410 O LYS A 29 -8.931 9.022 3.577 1.00 0.00 O ATOM 411 CB LYS A 29 -10.042 6.874 5.667 1.00 0.00 C ATOM 412 CG LYS A 29 -8.724 6.186 5.359 1.00 0.00 C ATOM 413 CD LYS A 29 -7.842 6.092 6.593 1.00 0.00 C ATOM 414 CE LYS A 29 -8.382 5.075 7.587 1.00 0.00 C ATOM 415 NZ LYS A 29 -7.955 5.380 8.980 1.00 0.00 N ATOM 0 H LYS A 29 -11.856 5.891 4.318 1.00 0.00 H new ATOM 0 HA LYS A 29 -11.128 8.518 4.809 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -9.888 7.591 6.474 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -10.753 6.132 6.031 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.917 5.186 4.971 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -8.200 6.735 4.577 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -6.830 5.813 6.298 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -7.777 7.070 7.070 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -9.471 5.060 7.536 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -8.036 4.079 7.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -8.343 4.664 9.627 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -6.917 5.369 9.035 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -8.306 6.320 9.253 1.00 0.00 H new ATOM 429 N HIS A 30 -9.323 7.084 2.502 1.00 0.00 N ATOM 430 CA HIS A 30 -8.302 7.315 1.485 1.00 0.00 C ATOM 431 C HIS A 30 -8.697 8.471 0.572 1.00 0.00 C ATOM 432 O HIS A 30 -7.871 9.321 0.239 1.00 0.00 O ATOM 433 CB HIS A 30 -8.081 6.048 0.658 1.00 0.00 C ATOM 434 CG HIS A 30 -7.474 4.922 1.436 1.00 0.00 C ATOM 435 ND1 HIS A 30 -6.203 4.975 1.970 1.00 0.00 N ATOM 436 CD2 HIS A 30 -7.971 3.709 1.772 1.00 0.00 C ATOM 437 CE1 HIS A 30 -5.945 3.843 2.598 1.00 0.00 C ATOM 438 NE2 HIS A 30 -7.001 3.057 2.494 1.00 0.00 N ATOM 0 H HIS A 30 -9.828 6.204 2.400 1.00 0.00 H new ATOM 0 HA HIS A 30 -7.372 7.576 1.991 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -9.036 5.721 0.247 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -7.435 6.284 -0.187 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -5.563 5.765 1.892 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -8.948 3.325 1.520 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -5.026 3.601 3.110 1.00 0.00 H new ATOM 521 N LEU A 37 -0.787 12.692 -1.174 1.00 0.00 N ATOM 522 CA LEU A 37 -0.077 11.910 -2.181 1.00 0.00 C ATOM 523 C LEU A 37 -0.479 12.340 -3.588 1.00 0.00 C ATOM 524 O LEU A 37 -1.660 12.333 -3.936 1.00 0.00 O ATOM 525 CB LEU A 37 -0.360 10.419 -1.990 1.00 0.00 C ATOM 526 CG LEU A 37 -0.331 9.909 -0.549 1.00 0.00 C ATOM 527 CD1 LEU A 37 0.667 10.704 0.278 1.00 0.00 C ATOM 528 CD2 LEU A 37 -1.719 9.983 0.071 1.00 0.00 C ATOM 0 HA LEU A 37 0.991 12.089 -2.058 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -1.340 10.199 -2.412 1.00 0.00 H new ATOM 0 HB3 LEU A 37 0.371 9.854 -2.569 1.00 0.00 H new ATOM 0 HG LEU A 37 -0.015 8.866 -0.559 1.00 0.00 H new ATOM 0 HD11 LEU A 37 0.674 10.327 1.301 1.00 0.00 H new ATOM 0 HD12 LEU A 37 1.662 10.600 -0.154 1.00 0.00 H new ATOM 0 HD13 LEU A 37 0.381 11.756 0.281 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -1.679 9.616 1.097 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -2.064 11.017 0.069 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -2.409 9.369 -0.508 1.00 0.00 H new ATOM 540 N ARG A 38 0.510 12.712 -4.393 1.00 0.00 N ATOM 541 CA ARG A 38 0.259 13.144 -5.763 1.00 0.00 C ATOM 542 C ARG A 38 0.945 12.215 -6.760 1.00 0.00 C ATOM 543 O ARG A 38 0.474 12.036 -7.883 1.00 0.00 O ATOM 544 CB ARG A 38 0.750 14.579 -5.966 1.00 0.00 C ATOM 545 CG ARG A 38 0.543 15.471 -4.752 1.00 0.00 C ATOM 546 CD ARG A 38 1.760 15.461 -3.840 1.00 0.00 C ATOM 547 NE ARG A 38 1.570 16.308 -2.666 1.00 0.00 N ATOM 548 CZ ARG A 38 1.660 17.633 -2.693 1.00 0.00 C ATOM 549 NH1 ARG A 38 1.935 18.259 -3.829 1.00 0.00 N ATOM 550 NH2 ARG A 38 1.474 18.335 -1.582 1.00 0.00 N ATOM 0 H ARG A 38 1.493 12.723 -4.121 1.00 0.00 H new ATOM 0 HA ARG A 38 -0.816 13.107 -5.938 1.00 0.00 H new ATOM 0 HB2 ARG A 38 1.811 14.559 -6.215 1.00 0.00 H new ATOM 0 HB3 ARG A 38 0.230 15.015 -6.819 1.00 0.00 H new ATOM 0 HG2 ARG A 38 0.340 16.491 -5.079 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -0.332 15.134 -4.196 1.00 0.00 H new ATOM 0 HD2 ARG A 38 1.965 14.439 -3.521 1.00 0.00 H new ATOM 0 HD3 ARG A 38 2.633 15.803 -4.396 1.00 0.00 H new ATOM 0 HE ARG A 38 1.356 15.857 -1.776 1.00 0.00 H new ATOM 0 HH11 ARG A 38 2.078 17.723 -4.685 1.00 0.00 H new ATOM 0 HH12 ARG A 38 2.004 19.277 -3.847 1.00 0.00 H new ATOM 0 HH21 ARG A 38 1.262 17.857 -0.706 1.00 0.00 H new ATOM 0 HH22 ARG A 38 1.543 19.352 -1.604 1.00 0.00 H new ATOM 564 N PHE A 39 2.060 11.626 -6.342 1.00 0.00 N ATOM 565 CA PHE A 39 2.812 10.716 -7.199 1.00 0.00 C ATOM 566 C PHE A 39 2.482 9.263 -6.871 1.00 0.00 C ATOM 567 O PHE A 39 2.964 8.696 -5.890 1.00 0.00 O ATOM 568 CB PHE A 39 4.314 10.958 -7.041 1.00 0.00 C ATOM 569 CG PHE A 39 4.696 12.410 -7.083 1.00 0.00 C ATOM 570 CD1 PHE A 39 4.437 13.239 -6.003 1.00 0.00 C ATOM 571 CD2 PHE A 39 5.313 12.946 -8.201 1.00 0.00 C ATOM 572 CE1 PHE A 39 4.786 14.575 -6.039 1.00 0.00 C ATOM 573 CE2 PHE A 39 5.665 14.282 -8.243 1.00 0.00 C ATOM 574 CZ PHE A 39 5.402 15.097 -7.160 1.00 0.00 C ATOM 0 H PHE A 39 2.463 11.762 -5.415 1.00 0.00 H new ATOM 0 HA PHE A 39 2.526 10.910 -8.233 1.00 0.00 H new ATOM 0 HB2 PHE A 39 4.645 10.531 -6.094 1.00 0.00 H new ATOM 0 HB3 PHE A 39 4.844 10.428 -7.832 1.00 0.00 H new ATOM 0 HD1 PHE A 39 3.957 12.836 -5.123 1.00 0.00 H new ATOM 0 HD2 PHE A 39 5.522 12.312 -9.050 1.00 0.00 H new ATOM 0 HE1 PHE A 39 4.577 15.211 -5.191 1.00 0.00 H new ATOM 0 HE2 PHE A 39 6.145 14.688 -9.121 1.00 0.00 H new ATOM 0 HZ PHE A 39 5.677 16.141 -7.189 1.00 0.00 H new ATOM 584 N PRO A 40 1.638 8.644 -7.710 1.00 0.00 N ATOM 585 CA PRO A 40 1.224 7.249 -7.531 1.00 0.00 C ATOM 586 C PRO A 40 2.361 6.268 -7.795 1.00 0.00 C ATOM 587 O PRO A 40 3.424 6.651 -8.285 1.00 0.00 O ATOM 588 CB PRO A 40 0.114 7.073 -8.570 1.00 0.00 C ATOM 589 CG PRO A 40 0.411 8.089 -9.619 1.00 0.00 C ATOM 590 CD PRO A 40 1.025 9.258 -8.900 1.00 0.00 C ATOM 0 HA PRO A 40 0.906 7.046 -6.508 1.00 0.00 H new ATOM 0 HB2 PRO A 40 0.116 6.065 -8.984 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -0.870 7.235 -8.129 1.00 0.00 H new ATOM 0 HG2 PRO A 40 1.094 7.689 -10.368 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -0.497 8.386 -10.143 1.00 0.00 H new ATOM 0 HD2 PRO A 40 1.766 9.765 -9.517 1.00 0.00 H new ATOM 0 HD3 PRO A 40 0.275 10.001 -8.628 1.00 0.00 H new ATOM 598 N CYS A 41 2.132 5.001 -7.467 1.00 0.00 N ATOM 599 CA CYS A 41 3.137 3.965 -7.668 1.00 0.00 C ATOM 600 C CYS A 41 2.771 3.075 -8.853 1.00 0.00 C ATOM 601 O CYS A 41 1.841 2.274 -8.776 1.00 0.00 O ATOM 602 CB CYS A 41 3.283 3.115 -6.404 1.00 0.00 C ATOM 603 SG CYS A 41 4.793 2.097 -6.364 1.00 0.00 S ATOM 0 H CYS A 41 1.258 4.667 -7.060 1.00 0.00 H new ATOM 0 HA CYS A 41 4.088 4.453 -7.882 1.00 0.00 H new ATOM 0 HB2 CYS A 41 3.277 3.772 -5.534 1.00 0.00 H new ATOM 0 HB3 CYS A 41 2.415 2.462 -6.316 1.00 0.00 H new ATOM 0 HG CYS A 41 5.831 2.866 -6.218 1.00 0.00 H new ATOM 608 N GLU A 42 3.511 3.223 -9.948 1.00 0.00 N ATOM 609 CA GLU A 42 3.263 2.434 -11.148 1.00 0.00 C ATOM 610 C GLU A 42 3.590 0.963 -10.909 1.00 0.00 C ATOM 611 O GLU A 42 3.441 0.129 -11.802 1.00 0.00 O ATOM 612 CB GLU A 42 4.094 2.968 -12.317 1.00 0.00 C ATOM 613 CG GLU A 42 5.594 2.867 -12.094 1.00 0.00 C ATOM 614 CD GLU A 42 6.395 3.487 -13.223 1.00 0.00 C ATOM 615 OE1 GLU A 42 5.925 3.438 -14.379 1.00 0.00 O ATOM 616 OE2 GLU A 42 7.490 4.020 -12.951 1.00 0.00 O ATOM 0 H GLU A 42 4.286 3.881 -10.028 1.00 0.00 H new ATOM 0 HA GLU A 42 2.205 2.518 -11.395 1.00 0.00 H new ATOM 0 HB2 GLU A 42 3.832 2.417 -13.220 1.00 0.00 H new ATOM 0 HB3 GLU A 42 3.831 4.011 -12.492 1.00 0.00 H new ATOM 0 HG2 GLU A 42 5.852 3.360 -11.157 1.00 0.00 H new ATOM 0 HG3 GLU A 42 5.872 1.818 -11.989 1.00 0.00 H new ATOM 623 N PHE A 43 4.037 0.652 -9.697 1.00 0.00 N ATOM 624 CA PHE A 43 4.386 -0.718 -9.339 1.00 0.00 C ATOM 625 C PHE A 43 3.195 -1.438 -8.713 1.00 0.00 C ATOM 626 O PHE A 43 2.795 -2.511 -9.167 1.00 0.00 O ATOM 627 CB PHE A 43 5.569 -0.728 -8.369 1.00 0.00 C ATOM 628 CG PHE A 43 6.902 -0.856 -9.049 1.00 0.00 C ATOM 629 CD1 PHE A 43 7.365 -2.093 -9.468 1.00 0.00 C ATOM 630 CD2 PHE A 43 7.692 0.260 -9.270 1.00 0.00 C ATOM 631 CE1 PHE A 43 8.591 -2.214 -10.095 1.00 0.00 C ATOM 632 CE2 PHE A 43 8.918 0.145 -9.898 1.00 0.00 C ATOM 633 CZ PHE A 43 9.369 -1.094 -10.309 1.00 0.00 C ATOM 0 H PHE A 43 4.166 1.330 -8.946 1.00 0.00 H new ATOM 0 HA PHE A 43 4.667 -1.244 -10.251 1.00 0.00 H new ATOM 0 HB2 PHE A 43 5.556 0.191 -7.783 1.00 0.00 H new ATOM 0 HB3 PHE A 43 5.447 -1.554 -7.668 1.00 0.00 H new ATOM 0 HD1 PHE A 43 6.761 -2.973 -9.303 1.00 0.00 H new ATOM 0 HD2 PHE A 43 7.346 1.231 -8.948 1.00 0.00 H new ATOM 0 HE1 PHE A 43 8.940 -3.184 -10.417 1.00 0.00 H new ATOM 0 HE2 PHE A 43 9.523 1.024 -10.067 1.00 0.00 H new ATOM 0 HZ PHE A 43 10.328 -1.186 -10.797 1.00 0.00 H new ATOM 643 N CYS A 44 2.632 -0.840 -7.668 1.00 0.00 N ATOM 644 CA CYS A 44 1.488 -1.422 -6.979 1.00 0.00 C ATOM 645 C CYS A 44 0.262 -0.522 -7.104 1.00 0.00 C ATOM 646 O CYS A 44 -0.871 -1.000 -7.148 1.00 0.00 O ATOM 647 CB CYS A 44 1.818 -1.651 -5.502 1.00 0.00 C ATOM 648 SG CYS A 44 2.292 -0.139 -4.604 1.00 0.00 S ATOM 0 H CYS A 44 2.950 0.048 -7.280 1.00 0.00 H new ATOM 0 HA CYS A 44 1.263 -2.380 -7.447 1.00 0.00 H new ATOM 0 HB2 CYS A 44 0.952 -2.096 -5.012 1.00 0.00 H new ATOM 0 HB3 CYS A 44 2.631 -2.374 -5.430 1.00 0.00 H new ATOM 0 HG CYS A 44 3.166 0.524 -5.301 1.00 0.00 H new ATOM 653 N GLY A 45 0.497 0.785 -7.160 1.00 0.00 N ATOM 654 CA GLY A 45 -0.596 1.732 -7.280 1.00 0.00 C ATOM 655 C GLY A 45 -0.637 2.719 -6.130 1.00 0.00 C ATOM 656 O GLY A 45 -1.420 3.669 -6.145 1.00 0.00 O ATOM 0 H GLY A 45 1.426 1.205 -7.124 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -0.499 2.277 -8.219 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -1.540 1.189 -7.323 1.00 0.00 H new ATOM 660 N LYS A 46 0.208 2.495 -5.130 1.00 0.00 N ATOM 661 CA LYS A 46 0.266 3.371 -3.966 1.00 0.00 C ATOM 662 C LYS A 46 0.431 4.827 -4.389 1.00 0.00 C ATOM 663 O LYS A 46 0.476 5.136 -5.580 1.00 0.00 O ATOM 664 CB LYS A 46 1.423 2.961 -3.051 1.00 0.00 C ATOM 665 CG LYS A 46 1.043 1.906 -2.026 1.00 0.00 C ATOM 666 CD LYS A 46 2.205 1.583 -1.102 1.00 0.00 C ATOM 667 CE LYS A 46 2.396 2.664 -0.048 1.00 0.00 C ATOM 668 NZ LYS A 46 1.255 2.715 0.907 1.00 0.00 N ATOM 0 H LYS A 46 0.863 1.713 -5.102 1.00 0.00 H new ATOM 0 HA LYS A 46 -0.673 3.273 -3.421 1.00 0.00 H new ATOM 0 HB2 LYS A 46 2.242 2.583 -3.662 1.00 0.00 H new ATOM 0 HB3 LYS A 46 1.794 3.844 -2.531 1.00 0.00 H new ATOM 0 HG2 LYS A 46 0.196 2.258 -1.437 1.00 0.00 H new ATOM 0 HG3 LYS A 46 0.721 0.999 -2.538 1.00 0.00 H new ATOM 0 HD2 LYS A 46 2.028 0.625 -0.614 1.00 0.00 H new ATOM 0 HD3 LYS A 46 3.119 1.478 -1.687 1.00 0.00 H new ATOM 0 HE2 LYS A 46 3.320 2.478 0.500 1.00 0.00 H new ATOM 0 HE3 LYS A 46 2.504 3.632 -0.536 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 1.553 3.198 1.778 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 0.464 3.235 0.476 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 0.950 1.747 1.135 1.00 0.00 H new ATOM 682 N ARG A 47 0.521 5.718 -3.406 1.00 0.00 N ATOM 683 CA ARG A 47 0.680 7.141 -3.678 1.00 0.00 C ATOM 684 C ARG A 47 1.501 7.815 -2.582 1.00 0.00 C ATOM 685 O ARG A 47 1.402 7.457 -1.408 1.00 0.00 O ATOM 686 CB ARG A 47 -0.688 7.817 -3.793 1.00 0.00 C ATOM 687 CG ARG A 47 -1.553 7.253 -4.908 1.00 0.00 C ATOM 688 CD ARG A 47 -3.003 7.689 -4.763 1.00 0.00 C ATOM 689 NE ARG A 47 -3.156 9.135 -4.903 1.00 0.00 N ATOM 690 CZ ARG A 47 -4.268 9.716 -5.340 1.00 0.00 C ATOM 691 NH1 ARG A 47 -5.318 8.980 -5.676 1.00 0.00 N ATOM 692 NH2 ARG A 47 -4.331 11.038 -5.441 1.00 0.00 N ATOM 0 H ARG A 47 0.486 5.479 -2.415 1.00 0.00 H new ATOM 0 HA ARG A 47 1.211 7.247 -4.624 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -1.217 7.712 -2.846 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -0.544 8.884 -3.961 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -1.167 7.584 -5.872 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -1.497 6.165 -4.899 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -3.610 7.186 -5.516 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -3.380 7.377 -3.789 1.00 0.00 H new ATOM 0 HE ARG A 47 -2.367 9.730 -4.652 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -5.274 7.964 -5.599 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -6.170 9.430 -6.011 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -3.526 11.608 -5.183 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -5.185 11.484 -5.777 1.00 0.00 H new ATOM 706 N PHE A 48 2.313 8.791 -2.974 1.00 0.00 N ATOM 707 CA PHE A 48 3.153 9.514 -2.026 1.00 0.00 C ATOM 708 C PHE A 48 3.047 11.020 -2.244 1.00 0.00 C ATOM 709 O PHE A 48 2.666 11.476 -3.322 1.00 0.00 O ATOM 710 CB PHE A 48 4.611 9.069 -2.161 1.00 0.00 C ATOM 711 CG PHE A 48 4.813 7.599 -1.929 1.00 0.00 C ATOM 712 CD1 PHE A 48 4.196 6.664 -2.744 1.00 0.00 C ATOM 713 CD2 PHE A 48 5.621 7.152 -0.896 1.00 0.00 C ATOM 714 CE1 PHE A 48 4.380 5.311 -2.532 1.00 0.00 C ATOM 715 CE2 PHE A 48 5.809 5.800 -0.679 1.00 0.00 C ATOM 716 CZ PHE A 48 5.188 4.878 -1.499 1.00 0.00 C ATOM 0 H PHE A 48 2.407 9.100 -3.942 1.00 0.00 H new ATOM 0 HA PHE A 48 2.802 9.285 -1.020 1.00 0.00 H new ATOM 0 HB2 PHE A 48 4.969 9.324 -3.158 1.00 0.00 H new ATOM 0 HB3 PHE A 48 5.220 9.628 -1.451 1.00 0.00 H new ATOM 0 HD1 PHE A 48 3.564 6.996 -3.554 1.00 0.00 H new ATOM 0 HD2 PHE A 48 6.110 7.869 -0.253 1.00 0.00 H new ATOM 0 HE1 PHE A 48 3.892 4.592 -3.174 1.00 0.00 H new ATOM 0 HE2 PHE A 48 6.441 5.465 0.131 1.00 0.00 H new ATOM 0 HZ PHE A 48 5.334 3.821 -1.333 1.00 0.00 H new ATOM 726 N GLU A 49 3.386 11.787 -1.212 1.00 0.00 N ATOM 727 CA GLU A 49 3.327 13.242 -1.290 1.00 0.00 C ATOM 728 C GLU A 49 4.398 13.779 -2.235 1.00 0.00 C ATOM 729 O GLU A 49 4.310 14.911 -2.712 1.00 0.00 O ATOM 730 CB GLU A 49 3.503 13.857 0.100 1.00 0.00 C ATOM 731 CG GLU A 49 4.609 13.209 0.916 1.00 0.00 C ATOM 732 CD GLU A 49 5.263 14.178 1.883 1.00 0.00 C ATOM 733 OE1 GLU A 49 4.529 14.884 2.604 1.00 0.00 O ATOM 734 OE2 GLU A 49 6.511 14.228 1.917 1.00 0.00 O ATOM 0 H GLU A 49 3.704 11.425 -0.313 1.00 0.00 H new ATOM 0 HA GLU A 49 2.348 13.520 -1.681 1.00 0.00 H new ATOM 0 HB2 GLU A 49 3.717 14.920 -0.007 1.00 0.00 H new ATOM 0 HB3 GLU A 49 2.564 13.774 0.646 1.00 0.00 H new ATOM 0 HG2 GLU A 49 4.199 12.367 1.473 1.00 0.00 H new ATOM 0 HG3 GLU A 49 5.366 12.808 0.242 1.00 0.00 H new ATOM 741 N LYS A 50 5.408 12.959 -2.503 1.00 0.00 N ATOM 742 CA LYS A 50 6.497 13.350 -3.391 1.00 0.00 C ATOM 743 C LYS A 50 7.119 12.128 -4.059 1.00 0.00 C ATOM 744 O LYS A 50 6.929 10.990 -3.627 1.00 0.00 O ATOM 745 CB LYS A 50 7.567 14.119 -2.613 1.00 0.00 C ATOM 746 CG LYS A 50 7.624 13.758 -1.139 1.00 0.00 C ATOM 747 CD LYS A 50 8.816 14.404 -0.452 1.00 0.00 C ATOM 748 CE LYS A 50 8.612 15.900 -0.272 1.00 0.00 C ATOM 749 NZ LYS A 50 9.354 16.423 0.908 1.00 0.00 N ATOM 0 H LYS A 50 5.496 12.019 -2.118 1.00 0.00 H new ATOM 0 HA LYS A 50 6.086 13.997 -4.166 1.00 0.00 H new ATOM 0 HB2 LYS A 50 8.541 13.926 -3.064 1.00 0.00 H new ATOM 0 HB3 LYS A 50 7.377 15.188 -2.710 1.00 0.00 H new ATOM 0 HG2 LYS A 50 6.704 14.077 -0.650 1.00 0.00 H new ATOM 0 HG3 LYS A 50 7.683 12.675 -1.031 1.00 0.00 H new ATOM 0 HD2 LYS A 50 8.974 13.938 0.521 1.00 0.00 H new ATOM 0 HD3 LYS A 50 9.716 14.227 -1.040 1.00 0.00 H new ATOM 0 HE2 LYS A 50 8.943 16.422 -1.170 1.00 0.00 H new ATOM 0 HE3 LYS A 50 7.549 16.110 -0.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 9.189 17.446 0.996 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 9.021 15.943 1.768 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 10.371 16.246 0.785 1.00 0.00 H new ATOM 763 N PRO A 51 7.882 12.365 -5.136 1.00 0.00 N ATOM 764 CA PRO A 51 8.549 11.296 -5.885 1.00 0.00 C ATOM 765 C PRO A 51 9.689 10.661 -5.096 1.00 0.00 C ATOM 766 O PRO A 51 9.882 9.445 -5.135 1.00 0.00 O ATOM 767 CB PRO A 51 9.091 12.014 -7.123 1.00 0.00 C ATOM 768 CG PRO A 51 9.252 13.433 -6.698 1.00 0.00 C ATOM 769 CD PRO A 51 8.152 13.695 -5.707 1.00 0.00 C ATOM 0 HA PRO A 51 7.870 10.475 -6.115 1.00 0.00 H new ATOM 0 HB2 PRO A 51 10.041 11.587 -7.444 1.00 0.00 H new ATOM 0 HB3 PRO A 51 8.402 11.928 -7.964 1.00 0.00 H new ATOM 0 HG2 PRO A 51 10.231 13.597 -6.247 1.00 0.00 H new ATOM 0 HG3 PRO A 51 9.177 14.107 -7.551 1.00 0.00 H new ATOM 0 HD2 PRO A 51 8.462 14.406 -4.941 1.00 0.00 H new ATOM 0 HD3 PRO A 51 7.268 14.112 -6.189 1.00 0.00 H new ATOM 777 N ASP A 52 10.442 11.490 -4.382 1.00 0.00 N ATOM 778 CA ASP A 52 11.563 11.009 -3.582 1.00 0.00 C ATOM 779 C ASP A 52 11.155 9.799 -2.747 1.00 0.00 C ATOM 780 O ASP A 52 11.947 8.880 -2.540 1.00 0.00 O ATOM 781 CB ASP A 52 12.081 12.122 -2.671 1.00 0.00 C ATOM 782 CG ASP A 52 12.785 11.582 -1.441 1.00 0.00 C ATOM 783 OD1 ASP A 52 12.088 11.197 -0.479 1.00 0.00 O ATOM 784 OD2 ASP A 52 14.034 11.545 -1.440 1.00 0.00 O ATOM 0 H ASP A 52 10.297 12.499 -4.341 1.00 0.00 H new ATOM 0 HA ASP A 52 12.360 10.706 -4.262 1.00 0.00 H new ATOM 0 HB2 ASP A 52 12.769 12.756 -3.231 1.00 0.00 H new ATOM 0 HB3 ASP A 52 11.247 12.752 -2.362 1.00 0.00 H new ATOM 789 N SER A 53 9.914 9.806 -2.271 1.00 0.00 N ATOM 790 CA SER A 53 9.402 8.712 -1.454 1.00 0.00 C ATOM 791 C SER A 53 8.930 7.555 -2.330 1.00 0.00 C ATOM 792 O SER A 53 8.973 6.395 -1.922 1.00 0.00 O ATOM 793 CB SER A 53 8.252 9.201 -0.571 1.00 0.00 C ATOM 794 OG SER A 53 8.118 8.393 0.585 1.00 0.00 O ATOM 0 H SER A 53 9.244 10.557 -2.437 1.00 0.00 H new ATOM 0 HA SER A 53 10.212 8.356 -0.818 1.00 0.00 H new ATOM 0 HB2 SER A 53 8.430 10.235 -0.277 1.00 0.00 H new ATOM 0 HB3 SER A 53 7.322 9.186 -1.139 1.00 0.00 H new ATOM 0 HG SER A 53 7.377 8.727 1.133 1.00 0.00 H new ATOM 800 N VAL A 54 8.479 7.881 -3.537 1.00 0.00 N ATOM 801 CA VAL A 54 7.999 6.871 -4.473 1.00 0.00 C ATOM 802 C VAL A 54 9.156 6.069 -5.056 1.00 0.00 C ATOM 803 O VAL A 54 9.020 4.879 -5.339 1.00 0.00 O ATOM 804 CB VAL A 54 7.198 7.508 -5.624 1.00 0.00 C ATOM 805 CG1 VAL A 54 7.405 6.728 -6.913 1.00 0.00 C ATOM 806 CG2 VAL A 54 5.721 7.582 -5.267 1.00 0.00 C ATOM 0 H VAL A 54 8.436 8.837 -3.890 1.00 0.00 H new ATOM 0 HA VAL A 54 7.345 6.204 -3.911 1.00 0.00 H new ATOM 0 HB VAL A 54 7.562 8.524 -5.779 1.00 0.00 H new ATOM 0 HG11 VAL A 54 6.832 7.192 -7.715 1.00 0.00 H new ATOM 0 HG12 VAL A 54 8.463 6.731 -7.174 1.00 0.00 H new ATOM 0 HG13 VAL A 54 7.069 5.700 -6.774 1.00 0.00 H new ATOM 0 HG21 VAL A 54 5.170 8.035 -6.091 1.00 0.00 H new ATOM 0 HG22 VAL A 54 5.340 6.577 -5.084 1.00 0.00 H new ATOM 0 HG23 VAL A 54 5.593 8.187 -4.369 1.00 0.00 H new ATOM 816 N ALA A 55 10.296 6.728 -5.234 1.00 0.00 N ATOM 817 CA ALA A 55 11.479 6.076 -5.782 1.00 0.00 C ATOM 818 C ALA A 55 12.103 5.126 -4.765 1.00 0.00 C ATOM 819 O ALA A 55 12.572 4.045 -5.118 1.00 0.00 O ATOM 820 CB ALA A 55 12.496 7.116 -6.228 1.00 0.00 C ATOM 0 H ALA A 55 10.425 7.714 -5.006 1.00 0.00 H new ATOM 0 HA ALA A 55 11.172 5.489 -6.648 1.00 0.00 H new ATOM 0 HB1 ALA A 55 13.374 6.615 -6.635 1.00 0.00 H new ATOM 0 HB2 ALA A 55 12.053 7.752 -6.994 1.00 0.00 H new ATOM 0 HB3 ALA A 55 12.790 7.727 -5.374 1.00 0.00 H new ATOM 826 N ALA A 56 12.104 5.537 -3.501 1.00 0.00 N ATOM 827 CA ALA A 56 12.669 4.722 -2.433 1.00 0.00 C ATOM 828 C ALA A 56 11.746 3.560 -2.082 1.00 0.00 C ATOM 829 O ALA A 56 12.204 2.449 -1.813 1.00 0.00 O ATOM 830 CB ALA A 56 12.936 5.576 -1.202 1.00 0.00 C ATOM 0 H ALA A 56 11.720 6.430 -3.192 1.00 0.00 H new ATOM 0 HA ALA A 56 13.613 4.308 -2.787 1.00 0.00 H new ATOM 0 HB1 ALA A 56 13.358 4.954 -0.412 1.00 0.00 H new ATOM 0 HB2 ALA A 56 13.640 6.369 -1.455 1.00 0.00 H new ATOM 0 HB3 ALA A 56 12.002 6.018 -0.856 1.00 0.00 H new ATOM 836 N HIS A 57 10.443 3.824 -2.086 1.00 0.00 N ATOM 837 CA HIS A 57 9.455 2.799 -1.769 1.00 0.00 C ATOM 838 C HIS A 57 9.637 1.574 -2.660 1.00 0.00 C ATOM 839 O HIS A 57 9.394 0.444 -2.235 1.00 0.00 O ATOM 840 CB HIS A 57 8.040 3.356 -1.931 1.00 0.00 C ATOM 841 CG HIS A 57 7.016 2.309 -2.241 1.00 0.00 C ATOM 842 ND1 HIS A 57 6.675 1.305 -1.359 1.00 0.00 N ATOM 843 CD2 HIS A 57 6.254 2.114 -3.343 1.00 0.00 C ATOM 844 CE1 HIS A 57 5.749 0.537 -1.906 1.00 0.00 C ATOM 845 NE2 HIS A 57 5.476 1.007 -3.109 1.00 0.00 N ATOM 0 H HIS A 57 10.047 4.738 -2.305 1.00 0.00 H new ATOM 0 HA HIS A 57 9.602 2.497 -0.732 1.00 0.00 H new ATOM 0 HB2 HIS A 57 7.754 3.872 -1.014 1.00 0.00 H new ATOM 0 HB3 HIS A 57 8.040 4.100 -2.728 1.00 0.00 H new ATOM 0 HD2 HIS A 57 6.257 2.717 -4.239 1.00 0.00 H new ATOM 0 HE1 HIS A 57 5.293 -0.328 -1.447 1.00 0.00 H new ATOM 0 HE2 HIS A 57 4.797 0.612 -3.759 1.00 0.00 H new ATOM 853 N ARG A 58 10.064 1.806 -3.896 1.00 0.00 N ATOM 854 CA ARG A 58 10.277 0.722 -4.848 1.00 0.00 C ATOM 855 C ARG A 58 11.529 -0.075 -4.493 1.00 0.00 C ATOM 856 O ARG A 58 11.690 -1.219 -4.918 1.00 0.00 O ATOM 857 CB ARG A 58 10.397 1.277 -6.268 1.00 0.00 C ATOM 858 CG ARG A 58 9.167 2.039 -6.730 1.00 0.00 C ATOM 859 CD ARG A 58 9.534 3.165 -7.685 1.00 0.00 C ATOM 860 NE ARG A 58 10.339 2.689 -8.807 1.00 0.00 N ATOM 861 CZ ARG A 58 10.589 3.415 -9.891 1.00 0.00 C ATOM 862 NH1 ARG A 58 10.101 4.643 -9.998 1.00 0.00 N ATOM 863 NH2 ARG A 58 11.330 2.913 -10.871 1.00 0.00 N ATOM 0 H ARG A 58 10.270 2.735 -4.263 1.00 0.00 H new ATOM 0 HA ARG A 58 9.417 0.055 -4.799 1.00 0.00 H new ATOM 0 HB2 ARG A 58 11.263 1.937 -6.319 1.00 0.00 H new ATOM 0 HB3 ARG A 58 10.583 0.453 -6.957 1.00 0.00 H new ATOM 0 HG2 ARG A 58 8.477 1.354 -7.222 1.00 0.00 H new ATOM 0 HG3 ARG A 58 8.646 2.450 -5.865 1.00 0.00 H new ATOM 0 HD2 ARG A 58 8.624 3.631 -8.063 1.00 0.00 H new ATOM 0 HD3 ARG A 58 10.085 3.934 -7.144 1.00 0.00 H new ATOM 0 HE ARG A 58 10.730 1.748 -8.755 1.00 0.00 H new ATOM 0 HH11 ARG A 58 9.532 5.033 -9.247 1.00 0.00 H new ATOM 0 HH12 ARG A 58 10.295 5.198 -10.832 1.00 0.00 H new ATOM 0 HH21 ARG A 58 11.708 1.969 -10.792 1.00 0.00 H new ATOM 0 HH22 ARG A 58 11.521 3.471 -11.703 1.00 0.00 H new ATOM 877 N SER A 59 12.413 0.538 -3.713 1.00 0.00 N ATOM 878 CA SER A 59 13.653 -0.112 -3.305 1.00 0.00 C ATOM 879 C SER A 59 13.477 -0.827 -1.969 1.00 0.00 C ATOM 880 O SER A 59 14.350 -1.580 -1.534 1.00 0.00 O ATOM 881 CB SER A 59 14.782 0.915 -3.202 1.00 0.00 C ATOM 882 OG SER A 59 16.042 0.278 -3.083 1.00 0.00 O ATOM 0 H SER A 59 12.294 1.484 -3.351 1.00 0.00 H new ATOM 0 HA SER A 59 13.913 -0.852 -4.062 1.00 0.00 H new ATOM 0 HB2 SER A 59 14.777 1.555 -4.084 1.00 0.00 H new ATOM 0 HB3 SER A 59 14.614 1.559 -2.339 1.00 0.00 H new ATOM 0 HG SER A 59 15.936 -0.569 -2.602 1.00 0.00 H new ATOM 888 N LYS A 60 12.342 -0.587 -1.321 1.00 0.00 N ATOM 889 CA LYS A 60 12.049 -1.208 -0.035 1.00 0.00 C ATOM 890 C LYS A 60 10.808 -2.091 -0.128 1.00 0.00 C ATOM 891 O LYS A 60 10.623 -3.005 0.676 1.00 0.00 O ATOM 892 CB LYS A 60 11.846 -0.136 1.038 1.00 0.00 C ATOM 893 CG LYS A 60 13.142 0.482 1.533 1.00 0.00 C ATOM 894 CD LYS A 60 12.892 1.476 2.655 1.00 0.00 C ATOM 895 CE LYS A 60 12.788 0.779 4.003 1.00 0.00 C ATOM 896 NZ LYS A 60 14.126 0.562 4.620 1.00 0.00 N ATOM 0 H LYS A 60 11.610 0.034 -1.666 1.00 0.00 H new ATOM 0 HA LYS A 60 12.899 -1.833 0.241 1.00 0.00 H new ATOM 0 HB2 LYS A 60 11.208 0.651 0.637 1.00 0.00 H new ATOM 0 HB3 LYS A 60 11.317 -0.576 1.883 1.00 0.00 H new ATOM 0 HG2 LYS A 60 13.810 -0.304 1.884 1.00 0.00 H new ATOM 0 HG3 LYS A 60 13.646 0.983 0.707 1.00 0.00 H new ATOM 0 HD2 LYS A 60 13.701 2.206 2.683 1.00 0.00 H new ATOM 0 HD3 LYS A 60 11.972 2.027 2.457 1.00 0.00 H new ATOM 0 HE2 LYS A 60 12.171 1.377 4.674 1.00 0.00 H new ATOM 0 HE3 LYS A 60 12.286 -0.180 3.878 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 14.012 0.085 5.537 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 14.706 -0.029 3.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 14.595 1.479 4.763 1.00 0.00 H new ATOM 910 N SER A 61 9.961 -1.813 -1.114 1.00 0.00 N ATOM 911 CA SER A 61 8.737 -2.580 -1.310 1.00 0.00 C ATOM 912 C SER A 61 8.776 -3.337 -2.634 1.00 0.00 C ATOM 913 O SER A 61 8.234 -4.436 -2.751 1.00 0.00 O ATOM 914 CB SER A 61 7.519 -1.656 -1.273 1.00 0.00 C ATOM 915 OG SER A 61 6.371 -2.343 -0.807 1.00 0.00 O ATOM 0 H SER A 61 10.100 -1.062 -1.790 1.00 0.00 H new ATOM 0 HA SER A 61 8.658 -3.305 -0.500 1.00 0.00 H new ATOM 0 HB2 SER A 61 7.725 -0.804 -0.625 1.00 0.00 H new ATOM 0 HB3 SER A 61 7.329 -1.259 -2.270 1.00 0.00 H new ATOM 0 HG SER A 61 5.945 -1.823 -0.094 1.00 0.00 H new ATOM 921 N HIS A 62 9.423 -2.739 -3.631 1.00 0.00 N ATOM 922 CA HIS A 62 9.534 -3.356 -4.948 1.00 0.00 C ATOM 923 C HIS A 62 10.994 -3.622 -5.301 1.00 0.00 C ATOM 924 O HIS A 62 11.404 -3.535 -6.459 1.00 0.00 O ATOM 925 CB HIS A 62 8.896 -2.459 -6.010 1.00 0.00 C ATOM 926 CG HIS A 62 7.430 -2.233 -5.800 1.00 0.00 C ATOM 927 ND1 HIS A 62 6.490 -3.237 -5.911 1.00 0.00 N ATOM 928 CD2 HIS A 62 6.743 -1.111 -5.483 1.00 0.00 C ATOM 929 CE1 HIS A 62 5.289 -2.740 -5.673 1.00 0.00 C ATOM 930 NE2 HIS A 62 5.415 -1.452 -5.411 1.00 0.00 N ATOM 0 H HIS A 62 9.877 -1.829 -3.551 1.00 0.00 H new ATOM 0 HA HIS A 62 9.005 -4.309 -4.922 1.00 0.00 H new ATOM 0 HB2 HIS A 62 9.407 -1.496 -6.015 1.00 0.00 H new ATOM 0 HB3 HIS A 62 9.049 -2.907 -6.992 1.00 0.00 H new ATOM 0 HD2 HIS A 62 7.162 -0.129 -5.317 1.00 0.00 H new ATOM 0 HE1 HIS A 62 4.362 -3.293 -5.690 1.00 0.00 H new ATOM 0 HE2 HIS A 62 4.650 -0.814 -5.191 1.00 0.00 H new ATOM 938 N PRO A 63 11.799 -3.955 -4.282 1.00 0.00 N ATOM 939 CA PRO A 63 13.226 -4.240 -4.460 1.00 0.00 C ATOM 940 C PRO A 63 13.466 -5.549 -5.204 1.00 0.00 C ATOM 941 O PRO A 63 14.583 -5.832 -5.637 1.00 0.00 O ATOM 942 CB PRO A 63 13.750 -4.337 -3.025 1.00 0.00 C ATOM 943 CG PRO A 63 12.563 -4.725 -2.213 1.00 0.00 C ATOM 944 CD PRO A 63 11.379 -4.078 -2.876 1.00 0.00 C ATOM 0 HA PRO A 63 13.723 -3.477 -5.059 1.00 0.00 H new ATOM 0 HB2 PRO A 63 14.545 -5.078 -2.943 1.00 0.00 H new ATOM 0 HB3 PRO A 63 14.165 -3.386 -2.690 1.00 0.00 H new ATOM 0 HG2 PRO A 63 12.449 -5.809 -2.182 1.00 0.00 H new ATOM 0 HG3 PRO A 63 12.667 -4.385 -1.182 1.00 0.00 H new ATOM 0 HD2 PRO A 63 10.481 -4.687 -2.777 1.00 0.00 H new ATOM 0 HD3 PRO A 63 11.155 -3.106 -2.437 1.00 0.00 H new ATOM 952 N ALA A 64 12.411 -6.344 -5.351 1.00 0.00 N ATOM 953 CA ALA A 64 12.507 -7.621 -6.046 1.00 0.00 C ATOM 954 C ALA A 64 12.146 -7.473 -7.520 1.00 0.00 C ATOM 955 O ALA A 64 12.410 -8.365 -8.327 1.00 0.00 O ATOM 956 CB ALA A 64 11.608 -8.653 -5.381 1.00 0.00 C ATOM 0 H ALA A 64 11.479 -6.125 -4.998 1.00 0.00 H new ATOM 0 HA ALA A 64 13.540 -7.963 -5.985 1.00 0.00 H new ATOM 0 HB1 ALA A 64 11.690 -9.602 -5.911 1.00 0.00 H new ATOM 0 HB2 ALA A 64 11.915 -8.789 -4.344 1.00 0.00 H new ATOM 0 HB3 ALA A 64 10.574 -8.309 -5.411 1.00 0.00 H new