USER MOD reduce.3.24.130724 H: found=0, std=0, add=505, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 505 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 12 ASN : amide:sc= -0.0189 X(o=-0.019,f=0) USER MOD Single : A 15 ASN : amide:sc= -0.0609 K(o=-0.061,f=-3!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= -0.0473 X(o=-0.047,f=0) USER MOD Single : A 25 SER OG : rot 180:sc= -0.808 USER MOD Single : A 26 TYR OH : rot -1:sc= 1.17 USER MOD Single : A 30 THR OG1 : rot -88:sc= 0.758 USER MOD Single : A 31 SER OG : rot 180:sc= 0.197 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 CYS SG : rot -140:sc= -2.07 USER MOD Single : A 36 GLN : amide:sc= -0.407 X(o=-0.41,f=-0.46) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ -115:sc= -0.0301 (180deg=-0.111) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 GLN : amide:sc=-0.00827 X(o=-0.0083,f=0) USER MOD Single : A 61 SER OG : rot 87:sc= 0.998 USER MOD Single : A 62 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 TYR OH : rot 180:sc= 0 USER MOD Single : A 67 GLN : amide:sc= 0 X(o=0,f=-0.068) USER MOD ----------------------------------------------------------------- ATOM 113 N CYS A 10 -9.339 -3.923 -14.768 1.00 1.73 N ATOM 114 CA CYS A 10 -8.492 -4.874 -14.048 1.00 1.73 C ATOM 115 C CYS A 10 -9.325 -5.737 -13.106 1.00 1.76 C ATOM 116 O CYS A 10 -9.888 -5.249 -12.126 1.00 2.04 O ATOM 117 CB CYS A 10 -7.427 -4.134 -13.234 1.00 1.70 C ATOM 118 SG CYS A 10 -5.952 -3.879 -14.252 1.00 2.06 S ATOM 0 HA CYS A 10 -8.009 -5.513 -14.787 1.00 1.73 H new ATOM 0 HB2 CYS A 10 -7.817 -3.175 -12.894 1.00 1.70 H new ATOM 0 HB3 CYS A 10 -7.172 -4.708 -12.343 1.00 1.70 H new ATOM 123 N PHE A 11 -9.392 -7.029 -13.414 1.00 1.84 N ATOM 124 CA PHE A 11 -10.154 -7.963 -12.588 1.00 1.87 C ATOM 125 C PHE A 11 -9.216 -8.947 -11.894 1.00 1.89 C ATOM 126 O PHE A 11 -9.441 -9.341 -10.750 1.00 2.03 O ATOM 127 CB PHE A 11 -11.156 -8.741 -13.442 1.00 2.02 C ATOM 128 CG PHE A 11 -12.416 -7.926 -13.606 1.00 2.03 C ATOM 129 CD1 PHE A 11 -13.326 -7.821 -12.547 1.00 2.35 C ATOM 130 CD2 PHE A 11 -12.674 -7.273 -14.817 1.00 2.39 C ATOM 131 CE1 PHE A 11 -14.494 -7.063 -12.699 1.00 2.43 C ATOM 132 CE2 PHE A 11 -13.843 -6.515 -14.969 1.00 2.43 C ATOM 133 CZ PHE A 11 -14.751 -6.411 -13.911 1.00 2.16 C ATOM 0 H PHE A 11 -8.933 -7.451 -14.221 1.00 1.84 H new ATOM 0 HA PHE A 11 -10.694 -7.386 -11.837 1.00 1.87 H new ATOM 0 HB2 PHE A 11 -10.724 -8.963 -14.418 1.00 2.02 H new ATOM 0 HB3 PHE A 11 -11.387 -9.697 -12.971 1.00 2.02 H new ATOM 0 HD1 PHE A 11 -13.127 -8.325 -11.613 1.00 2.35 H new ATOM 0 HD2 PHE A 11 -11.972 -7.353 -15.634 1.00 2.39 H new ATOM 0 HE1 PHE A 11 -15.196 -6.982 -11.882 1.00 2.43 H new ATOM 0 HE2 PHE A 11 -14.042 -6.011 -15.903 1.00 2.43 H new ATOM 0 HZ PHE A 11 -15.652 -5.827 -14.029 1.00 2.16 H new ATOM 143 N ASN A 12 -8.157 -9.336 -12.601 1.00 1.97 N ATOM 144 CA ASN A 12 -7.185 -10.273 -12.046 1.00 2.02 C ATOM 145 C ASN A 12 -6.050 -9.516 -11.363 1.00 1.88 C ATOM 146 O ASN A 12 -5.081 -9.108 -12.004 1.00 1.90 O ATOM 147 CB ASN A 12 -6.601 -11.157 -13.150 1.00 2.19 C ATOM 148 CG ASN A 12 -7.545 -12.323 -13.422 1.00 2.61 C ATOM 149 OD1 ASN A 12 -7.203 -13.479 -13.173 1.00 3.12 O ATOM 150 ND2 ASN A 12 -8.725 -12.086 -13.925 1.00 3.11 N ATOM 0 H ASN A 12 -7.952 -9.021 -13.549 1.00 1.97 H new ATOM 0 HA ASN A 12 -7.698 -10.899 -11.316 1.00 2.02 H new ATOM 0 HB2 ASN A 12 -6.456 -10.573 -14.059 1.00 2.19 H new ATOM 0 HB3 ASN A 12 -5.622 -11.531 -12.851 1.00 2.19 H new ATOM 0 HD21 ASN A 12 -9.364 -12.859 -14.112 1.00 3.11 H new ATOM 0 HD22 ASN A 12 -9.008 -11.128 -14.131 1.00 3.11 H new ATOM 157 N LEU A 13 -6.181 -9.335 -10.052 1.00 1.77 N ATOM 158 CA LEU A 13 -5.163 -8.625 -9.283 1.00 1.64 C ATOM 159 C LEU A 13 -3.841 -9.384 -9.323 1.00 1.72 C ATOM 160 O LEU A 13 -3.811 -10.613 -9.253 1.00 1.94 O ATOM 161 CB LEU A 13 -5.604 -8.471 -7.828 1.00 1.56 C ATOM 162 CG LEU A 13 -6.936 -7.724 -7.780 1.00 1.51 C ATOM 163 CD1 LEU A 13 -7.572 -7.905 -6.403 1.00 1.49 C ATOM 164 CD2 LEU A 13 -6.693 -6.235 -8.040 1.00 1.39 C ATOM 0 H LEU A 13 -6.974 -9.667 -9.504 1.00 1.77 H new ATOM 0 HA LEU A 13 -5.030 -7.639 -9.729 1.00 1.64 H new ATOM 0 HB2 LEU A 13 -5.706 -9.451 -7.361 1.00 1.56 H new ATOM 0 HB3 LEU A 13 -4.848 -7.926 -7.263 1.00 1.56 H new ATOM 0 HG LEU A 13 -7.605 -8.122 -8.543 1.00 1.51 H new ATOM 0 HD11 LEU A 13 -8.522 -7.372 -6.368 1.00 1.49 H new ATOM 0 HD12 LEU A 13 -7.744 -8.965 -6.218 1.00 1.49 H new ATOM 0 HD13 LEU A 13 -6.905 -7.507 -5.639 1.00 1.49 H new ATOM 0 HD21 LEU A 13 -7.642 -5.700 -8.006 1.00 1.39 H new ATOM 0 HD22 LEU A 13 -6.025 -5.837 -7.277 1.00 1.39 H new ATOM 0 HD23 LEU A 13 -6.239 -6.107 -9.023 1.00 1.39 H new ATOM 176 N ALA A 14 -2.747 -8.638 -9.438 1.00 1.59 N ATOM 177 CA ALA A 14 -1.424 -9.249 -9.488 1.00 1.66 C ATOM 178 C ALA A 14 -0.960 -9.629 -8.086 1.00 1.65 C ATOM 179 O ALA A 14 -1.227 -8.923 -7.115 1.00 1.57 O ATOM 180 CB ALA A 14 -0.408 -8.283 -10.102 1.00 1.59 C ATOM 0 H ALA A 14 -2.749 -7.620 -9.498 1.00 1.59 H new ATOM 0 HA ALA A 14 -1.492 -10.144 -10.106 1.00 1.66 H new ATOM 0 HB1 ALA A 14 0.573 -8.757 -10.131 1.00 1.59 H new ATOM 0 HB2 ALA A 14 -0.717 -8.026 -11.115 1.00 1.59 H new ATOM 0 HB3 ALA A 14 -0.356 -7.377 -9.498 1.00 1.59 H new ATOM 186 N ASN A 15 -0.263 -10.757 -7.994 1.00 1.79 N ATOM 187 CA ASN A 15 0.238 -11.230 -6.707 1.00 1.82 C ATOM 188 C ASN A 15 1.749 -11.035 -6.620 1.00 1.80 C ATOM 189 O ASN A 15 2.299 -10.802 -5.543 1.00 1.76 O ATOM 190 CB ASN A 15 -0.083 -12.713 -6.518 1.00 2.04 C ATOM 191 CG ASN A 15 -1.563 -12.875 -6.187 1.00 2.36 C ATOM 192 OD1 ASN A 15 -2.407 -12.156 -6.721 1.00 2.95 O ATOM 193 ND2 ASN A 15 -1.931 -13.787 -5.329 1.00 2.78 N ATOM 0 H ASN A 15 -0.033 -11.356 -8.787 1.00 1.79 H new ATOM 0 HA ASN A 15 -0.251 -10.651 -5.923 1.00 1.82 H new ATOM 0 HB2 ASN A 15 0.161 -13.267 -7.424 1.00 2.04 H new ATOM 0 HB3 ASN A 15 0.527 -13.129 -5.716 1.00 2.04 H new ATOM 0 HD21 ASN A 15 -2.918 -13.904 -5.101 1.00 2.78 H new ATOM 0 HD22 ASN A 15 -1.231 -14.383 -4.887 1.00 2.78 H new ATOM 200 N ARG A 16 2.414 -11.136 -7.767 1.00 1.88 N ATOM 201 CA ARG A 16 3.863 -10.972 -7.815 1.00 1.89 C ATOM 202 C ARG A 16 4.248 -9.517 -7.563 1.00 1.70 C ATOM 203 O ARG A 16 3.838 -8.614 -8.293 1.00 1.66 O ATOM 204 CB ARG A 16 4.405 -11.401 -9.180 1.00 2.03 C ATOM 205 CG ARG A 16 5.905 -11.683 -9.069 1.00 2.27 C ATOM 206 CD ARG A 16 6.123 -13.139 -8.654 1.00 2.52 C ATOM 207 NE ARG A 16 5.981 -14.032 -9.808 1.00 3.05 N ATOM 208 CZ ARG A 16 6.344 -15.322 -9.759 1.00 3.51 C ATOM 209 NH1 ARG A 16 6.849 -15.846 -8.668 1.00 3.65 N ATOM 210 NH2 ARG A 16 6.193 -16.070 -10.817 1.00 4.27 N ATOM 0 H ARG A 16 1.977 -11.329 -8.668 1.00 1.88 H new ATOM 0 HA ARG A 16 4.296 -11.600 -7.037 1.00 1.89 H new ATOM 0 HB2 ARG A 16 3.882 -12.292 -9.527 1.00 2.03 H new ATOM 0 HB3 ARG A 16 4.225 -10.618 -9.917 1.00 2.03 H new ATOM 0 HG2 ARG A 16 6.394 -11.489 -10.024 1.00 2.27 H new ATOM 0 HG3 ARG A 16 6.358 -11.014 -8.338 1.00 2.27 H new ATOM 0 HD2 ARG A 16 7.116 -13.254 -8.219 1.00 2.52 H new ATOM 0 HD3 ARG A 16 5.403 -13.415 -7.883 1.00 2.52 H new ATOM 0 HE ARG A 16 5.594 -13.660 -10.675 1.00 3.05 H new ATOM 0 HH11 ARG A 16 6.972 -15.270 -7.835 1.00 3.65 H new ATOM 0 HH12 ARG A 16 7.119 -16.830 -8.652 1.00 3.65 H new ATOM 0 HH21 ARG A 16 5.802 -15.672 -11.671 1.00 4.27 H new ATOM 0 HH22 ARG A 16 6.466 -17.052 -10.790 1.00 4.27 H new ATOM 224 N LYS A 17 5.046 -9.303 -6.519 1.00 1.67 N ATOM 225 CA LYS A 17 5.495 -7.957 -6.164 1.00 1.53 C ATOM 226 C LYS A 17 6.248 -7.319 -7.333 1.00 1.51 C ATOM 227 O LYS A 17 7.222 -7.874 -7.841 1.00 1.61 O ATOM 228 CB LYS A 17 6.422 -8.023 -4.942 1.00 1.59 C ATOM 229 CG LYS A 17 5.652 -7.639 -3.682 1.00 1.98 C ATOM 230 CD LYS A 17 6.600 -7.644 -2.481 1.00 2.07 C ATOM 231 CE LYS A 17 7.233 -6.260 -2.322 1.00 2.71 C ATOM 232 NZ LYS A 17 8.641 -6.407 -1.859 1.00 3.18 N ATOM 0 H LYS A 17 5.394 -10.040 -5.906 1.00 1.67 H new ATOM 0 HA LYS A 17 4.620 -7.351 -5.930 1.00 1.53 H new ATOM 0 HB2 LYS A 17 6.828 -9.029 -4.837 1.00 1.59 H new ATOM 0 HB3 LYS A 17 7.268 -7.350 -5.080 1.00 1.59 H new ATOM 0 HG2 LYS A 17 5.206 -6.652 -3.802 1.00 1.98 H new ATOM 0 HG3 LYS A 17 4.834 -8.340 -3.516 1.00 1.98 H new ATOM 0 HD2 LYS A 17 6.055 -7.912 -1.576 1.00 2.07 H new ATOM 0 HD3 LYS A 17 7.376 -8.396 -2.621 1.00 2.07 H new ATOM 0 HE2 LYS A 17 7.205 -5.725 -3.271 1.00 2.71 H new ATOM 0 HE3 LYS A 17 6.663 -5.668 -1.605 1.00 2.71 H new ATOM 0 HZ1 LYS A 17 9.071 -5.466 -1.751 1.00 3.18 H new ATOM 0 HZ2 LYS A 17 8.656 -6.901 -0.944 1.00 3.18 H new ATOM 0 HZ3 LYS A 17 9.181 -6.956 -2.558 1.00 3.18 H new ATOM 246 N ILE A 18 5.782 -6.145 -7.749 1.00 1.40 N ATOM 247 CA ILE A 18 6.415 -5.431 -8.855 1.00 1.41 C ATOM 248 C ILE A 18 7.514 -4.503 -8.319 1.00 1.34 C ATOM 249 O ILE A 18 7.333 -3.868 -7.280 1.00 1.25 O ATOM 250 CB ILE A 18 5.373 -4.597 -9.609 1.00 1.35 C ATOM 251 CG1 ILE A 18 4.213 -5.501 -10.036 1.00 1.44 C ATOM 252 CG2 ILE A 18 6.010 -3.969 -10.850 1.00 1.42 C ATOM 253 CD1 ILE A 18 3.097 -4.648 -10.646 1.00 1.39 C ATOM 0 H ILE A 18 4.976 -5.671 -7.342 1.00 1.40 H new ATOM 0 HA ILE A 18 6.854 -6.161 -9.535 1.00 1.41 H new ATOM 0 HB ILE A 18 5.003 -3.807 -8.956 1.00 1.35 H new ATOM 0 HG12 ILE A 18 4.560 -6.237 -10.761 1.00 1.44 H new ATOM 0 HG13 ILE A 18 3.834 -6.054 -9.177 1.00 1.44 H new ATOM 0 HG21 ILE A 18 5.265 -3.378 -11.382 1.00 1.42 H new ATOM 0 HG22 ILE A 18 6.836 -3.325 -10.549 1.00 1.42 H new ATOM 0 HG23 ILE A 18 6.383 -4.756 -11.505 1.00 1.42 H new ATOM 0 HD11 ILE A 18 2.272 -5.292 -10.950 1.00 1.39 H new ATOM 0 HD12 ILE A 18 2.743 -3.929 -9.907 1.00 1.39 H new ATOM 0 HD13 ILE A 18 3.481 -4.115 -11.516 1.00 1.39 H new ATOM 265 N PRO A 19 8.669 -4.405 -9.006 1.00 1.42 N ATOM 266 CA PRO A 19 9.767 -3.536 -8.545 1.00 1.41 C ATOM 267 C PRO A 19 9.548 -2.068 -8.892 1.00 1.34 C ATOM 268 O PRO A 19 8.803 -1.729 -9.811 1.00 1.33 O ATOM 269 CB PRO A 19 10.969 -4.098 -9.287 1.00 1.55 C ATOM 270 CG PRO A 19 10.437 -4.822 -10.519 1.00 1.63 C ATOM 271 CD PRO A 19 8.958 -5.135 -10.263 1.00 1.56 C ATOM 0 HA PRO A 19 9.870 -3.540 -7.460 1.00 1.41 H new ATOM 0 HB2 PRO A 19 11.652 -3.299 -9.575 1.00 1.55 H new ATOM 0 HB3 PRO A 19 11.529 -4.782 -8.650 1.00 1.55 H new ATOM 0 HG2 PRO A 19 10.550 -4.201 -11.408 1.00 1.63 H new ATOM 0 HG3 PRO A 19 10.998 -5.739 -10.698 1.00 1.63 H new ATOM 0 HD2 PRO A 19 8.326 -4.792 -11.082 1.00 1.56 H new ATOM 0 HD3 PRO A 19 8.786 -6.206 -10.155 1.00 1.56 H new ATOM 279 N LEU A 20 10.208 -1.202 -8.130 1.00 1.32 N ATOM 280 CA LEU A 20 10.089 0.238 -8.338 1.00 1.31 C ATOM 281 C LEU A 20 10.985 0.706 -9.481 1.00 1.40 C ATOM 282 O LEU A 20 10.577 1.508 -10.322 1.00 1.43 O ATOM 283 CB LEU A 20 10.476 0.989 -7.064 1.00 1.31 C ATOM 284 CG LEU A 20 9.572 0.543 -5.914 1.00 1.26 C ATOM 285 CD1 LEU A 20 10.191 0.969 -4.582 1.00 1.32 C ATOM 286 CD2 LEU A 20 8.195 1.195 -6.067 1.00 1.19 C ATOM 0 H LEU A 20 10.828 -1.470 -7.366 1.00 1.32 H new ATOM 0 HA LEU A 20 9.051 0.450 -8.593 1.00 1.31 H new ATOM 0 HB2 LEU A 20 11.520 0.794 -6.817 1.00 1.31 H new ATOM 0 HB3 LEU A 20 10.381 2.064 -7.220 1.00 1.31 H new ATOM 0 HG LEU A 20 9.467 -0.542 -5.935 1.00 1.26 H new ATOM 0 HD11 LEU A 20 9.546 0.651 -3.763 1.00 1.32 H new ATOM 0 HD12 LEU A 20 11.172 0.507 -4.472 1.00 1.32 H new ATOM 0 HD13 LEU A 20 10.297 2.054 -4.560 1.00 1.32 H new ATOM 0 HD21 LEU A 20 7.549 0.878 -5.248 1.00 1.19 H new ATOM 0 HD22 LEU A 20 8.302 2.280 -6.046 1.00 1.19 H new ATOM 0 HD23 LEU A 20 7.752 0.892 -7.016 1.00 1.19 H new ATOM 298 N GLN A 21 12.214 0.203 -9.495 1.00 1.48 N ATOM 299 CA GLN A 21 13.177 0.583 -10.529 1.00 1.59 C ATOM 300 C GLN A 21 12.647 0.260 -11.924 1.00 1.61 C ATOM 301 O GLN A 21 12.993 0.923 -12.902 1.00 1.69 O ATOM 302 CB GLN A 21 14.503 -0.152 -10.320 1.00 1.68 C ATOM 303 CG GLN A 21 15.573 0.456 -11.228 1.00 1.78 C ATOM 304 CD GLN A 21 16.945 0.276 -10.589 1.00 1.91 C ATOM 305 OE1 GLN A 21 17.802 -0.424 -11.129 1.00 2.31 O ATOM 306 NE2 GLN A 21 17.208 0.871 -9.458 1.00 2.28 N ATOM 0 H GLN A 21 12.568 -0.464 -8.809 1.00 1.48 H new ATOM 0 HA GLN A 21 13.334 1.659 -10.449 1.00 1.59 H new ATOM 0 HB2 GLN A 21 14.811 -0.078 -9.277 1.00 1.68 H new ATOM 0 HB3 GLN A 21 14.382 -1.212 -10.542 1.00 1.68 H new ATOM 0 HG2 GLN A 21 15.550 -0.024 -12.206 1.00 1.78 H new ATOM 0 HG3 GLN A 21 15.371 1.515 -11.388 1.00 1.78 H new ATOM 0 HE21 GLN A 21 16.499 1.451 -9.010 1.00 2.28 H new ATOM 0 HE22 GLN A 21 18.123 0.756 -9.022 1.00 2.28 H new ATOM 315 N ARG A 22 11.806 -0.764 -12.008 1.00 1.58 N ATOM 316 CA ARG A 22 11.236 -1.165 -13.292 1.00 1.64 C ATOM 317 C ARG A 22 9.902 -0.459 -13.560 1.00 1.57 C ATOM 318 O ARG A 22 9.384 -0.502 -14.676 1.00 1.65 O ATOM 319 CB ARG A 22 11.009 -2.675 -13.315 1.00 1.67 C ATOM 320 CG ARG A 22 11.110 -3.188 -14.753 1.00 1.81 C ATOM 321 CD ARG A 22 11.420 -4.685 -14.740 1.00 2.19 C ATOM 322 NE ARG A 22 10.396 -5.417 -13.989 1.00 2.69 N ATOM 323 CZ ARG A 22 10.289 -6.752 -14.046 1.00 3.31 C ATOM 324 NH1 ARG A 22 11.103 -7.470 -14.783 1.00 3.61 N ATOM 325 NH2 ARG A 22 9.356 -7.349 -13.357 1.00 4.07 N ATOM 0 H ARG A 22 11.505 -1.327 -11.213 1.00 1.58 H new ATOM 0 HA ARG A 22 11.945 -0.879 -14.069 1.00 1.64 H new ATOM 0 HB2 ARG A 22 11.748 -3.173 -12.688 1.00 1.67 H new ATOM 0 HB3 ARG A 22 10.029 -2.912 -12.902 1.00 1.67 H new ATOM 0 HG2 ARG A 22 10.175 -3.004 -15.282 1.00 1.81 H new ATOM 0 HG3 ARG A 22 11.891 -2.649 -15.289 1.00 1.81 H new ATOM 0 HD2 ARG A 22 11.468 -5.061 -15.762 1.00 2.19 H new ATOM 0 HD3 ARG A 22 12.399 -4.855 -14.292 1.00 2.19 H new ATOM 0 HE ARG A 22 9.744 -4.894 -13.404 1.00 2.69 H new ATOM 0 HH11 ARG A 22 11.835 -7.013 -15.327 1.00 3.61 H new ATOM 0 HH12 ARG A 22 11.004 -8.485 -14.812 1.00 3.61 H new ATOM 0 HH21 ARG A 22 8.717 -6.800 -12.782 1.00 4.07 H new ATOM 0 HH22 ARG A 22 9.266 -8.364 -13.393 1.00 4.07 H new ATOM 339 N LEU A 23 9.343 0.182 -12.532 1.00 1.46 N ATOM 340 CA LEU A 23 8.065 0.875 -12.687 1.00 1.41 C ATOM 341 C LEU A 23 8.231 2.153 -13.505 1.00 1.51 C ATOM 342 O LEU A 23 9.247 2.842 -13.417 1.00 1.58 O ATOM 343 CB LEU A 23 7.485 1.236 -11.315 1.00 1.30 C ATOM 344 CG LEU A 23 6.460 0.180 -10.894 1.00 1.21 C ATOM 345 CD1 LEU A 23 6.103 0.368 -9.410 1.00 1.12 C ATOM 346 CD2 LEU A 23 5.197 0.322 -11.754 1.00 1.22 C ATOM 0 H LEU A 23 9.748 0.235 -11.597 1.00 1.46 H new ATOM 0 HA LEU A 23 7.386 0.202 -13.210 1.00 1.41 H new ATOM 0 HB2 LEU A 23 8.284 1.296 -10.576 1.00 1.30 H new ATOM 0 HB3 LEU A 23 7.014 2.218 -11.356 1.00 1.30 H new ATOM 0 HG LEU A 23 6.884 -0.814 -11.036 1.00 1.21 H new ATOM 0 HD11 LEU A 23 5.373 -0.385 -9.113 1.00 1.12 H new ATOM 0 HD12 LEU A 23 7.002 0.261 -8.803 1.00 1.12 H new ATOM 0 HD13 LEU A 23 5.680 1.362 -9.260 1.00 1.12 H new ATOM 0 HD21 LEU A 23 4.467 -0.430 -11.455 1.00 1.22 H new ATOM 0 HD22 LEU A 23 4.772 1.316 -11.615 1.00 1.22 H new ATOM 0 HD23 LEU A 23 5.454 0.181 -12.804 1.00 1.22 H new ATOM 358 N GLU A 24 7.207 2.460 -14.296 1.00 1.55 N ATOM 359 CA GLU A 24 7.222 3.660 -15.126 1.00 1.66 C ATOM 360 C GLU A 24 6.107 4.611 -14.694 1.00 1.63 C ATOM 361 O GLU A 24 6.294 5.827 -14.634 1.00 1.71 O ATOM 362 CB GLU A 24 7.028 3.290 -16.600 1.00 1.79 C ATOM 363 CG GLU A 24 8.391 3.178 -17.285 1.00 2.10 C ATOM 364 CD GLU A 24 8.841 4.556 -17.755 1.00 2.48 C ATOM 365 OE1 GLU A 24 8.855 5.464 -16.939 1.00 3.03 O ATOM 366 OE2 GLU A 24 9.166 4.687 -18.924 1.00 2.89 O ATOM 0 H GLU A 24 6.360 1.897 -14.380 1.00 1.55 H new ATOM 0 HA GLU A 24 8.187 4.152 -15.003 1.00 1.66 H new ATOM 0 HB2 GLU A 24 6.491 2.345 -16.680 1.00 1.79 H new ATOM 0 HB3 GLU A 24 6.420 4.046 -17.098 1.00 1.79 H new ATOM 0 HG2 GLU A 24 9.124 2.761 -16.594 1.00 2.10 H new ATOM 0 HG3 GLU A 24 8.328 2.496 -18.133 1.00 2.10 H new ATOM 373 N SER A 25 4.943 4.038 -14.393 1.00 1.54 N ATOM 374 CA SER A 25 3.794 4.832 -13.962 1.00 1.52 C ATOM 375 C SER A 25 2.654 3.908 -13.546 1.00 1.41 C ATOM 376 O SER A 25 2.752 2.687 -13.678 1.00 1.40 O ATOM 377 CB SER A 25 3.312 5.742 -15.093 1.00 1.67 C ATOM 378 OG SER A 25 3.613 5.135 -16.344 1.00 2.07 O ATOM 0 H SER A 25 4.771 3.034 -14.439 1.00 1.54 H new ATOM 0 HA SER A 25 4.101 5.447 -13.116 1.00 1.52 H new ATOM 0 HB2 SER A 25 2.239 5.912 -15.007 1.00 1.67 H new ATOM 0 HB3 SER A 25 3.795 6.716 -15.023 1.00 1.67 H new ATOM 0 HG SER A 25 3.304 5.714 -17.071 1.00 2.07 H new ATOM 384 N TYR A 26 1.571 4.493 -13.042 1.00 1.39 N ATOM 385 CA TYR A 26 0.428 3.689 -12.617 1.00 1.30 C ATOM 386 C TYR A 26 -0.891 4.407 -12.925 1.00 1.36 C ATOM 387 O TYR A 26 -0.939 5.632 -13.037 1.00 1.44 O ATOM 388 CB TYR A 26 0.535 3.346 -11.112 1.00 1.15 C ATOM 389 CG TYR A 26 0.081 4.500 -10.231 1.00 1.13 C ATOM 390 CD1 TYR A 26 0.712 5.746 -10.318 1.00 1.57 C ATOM 391 CD2 TYR A 26 -0.973 4.310 -9.327 1.00 1.74 C ATOM 392 CE1 TYR A 26 0.288 6.804 -9.502 1.00 1.62 C ATOM 393 CE2 TYR A 26 -1.396 5.367 -8.513 1.00 1.73 C ATOM 394 CZ TYR A 26 -0.766 6.613 -8.600 1.00 1.19 C ATOM 395 OH TYR A 26 -1.185 7.654 -7.797 1.00 1.28 O ATOM 0 H TYR A 26 1.460 5.499 -12.919 1.00 1.39 H new ATOM 0 HA TYR A 26 0.438 2.756 -13.180 1.00 1.30 H new ATOM 0 HB2 TYR A 26 -0.071 2.466 -10.897 1.00 1.15 H new ATOM 0 HB3 TYR A 26 1.567 3.090 -10.871 1.00 1.15 H new ATOM 0 HD1 TYR A 26 1.525 5.892 -11.013 1.00 1.57 H new ATOM 0 HD2 TYR A 26 -1.459 3.348 -9.259 1.00 1.74 H new ATOM 0 HE1 TYR A 26 0.774 7.766 -9.569 1.00 1.62 H new ATOM 0 HE2 TYR A 26 -2.209 5.221 -7.817 1.00 1.73 H new ATOM 0 HH TYR A 26 -0.633 8.445 -7.972 1.00 1.28 H new ATOM 405 N ARG A 27 -1.954 3.623 -13.050 1.00 1.34 N ATOM 406 CA ARG A 27 -3.272 4.178 -13.336 1.00 1.42 C ATOM 407 C ARG A 27 -4.301 3.604 -12.369 1.00 1.32 C ATOM 408 O ARG A 27 -4.558 2.400 -12.359 1.00 1.29 O ATOM 409 CB ARG A 27 -3.696 3.853 -14.770 1.00 1.57 C ATOM 410 CG ARG A 27 -4.772 4.843 -15.222 1.00 1.91 C ATOM 411 CD ARG A 27 -4.112 6.025 -15.935 1.00 2.15 C ATOM 412 NE ARG A 27 -3.842 7.113 -14.992 1.00 2.51 N ATOM 413 CZ ARG A 27 -3.483 8.338 -15.401 1.00 2.96 C ATOM 414 NH1 ARG A 27 -3.355 8.619 -16.675 1.00 3.26 N ATOM 415 NH2 ARG A 27 -3.256 9.268 -14.514 1.00 3.60 N ATOM 0 H ARG A 27 -1.931 2.607 -12.959 1.00 1.34 H new ATOM 0 HA ARG A 27 -3.218 5.260 -13.217 1.00 1.42 H new ATOM 0 HB2 ARG A 27 -2.835 3.907 -15.436 1.00 1.57 H new ATOM 0 HB3 ARG A 27 -4.079 2.834 -14.825 1.00 1.57 H new ATOM 0 HG2 ARG A 27 -5.477 4.349 -15.890 1.00 1.91 H new ATOM 0 HG3 ARG A 27 -5.341 5.195 -14.362 1.00 1.91 H new ATOM 0 HD2 ARG A 27 -3.181 5.701 -16.401 1.00 2.15 H new ATOM 0 HD3 ARG A 27 -4.761 6.383 -16.734 1.00 2.15 H new ATOM 0 HE ARG A 27 -3.930 6.933 -13.992 1.00 2.51 H new ATOM 0 HH11 ARG A 27 -3.530 7.899 -17.376 1.00 3.26 H new ATOM 0 HH12 ARG A 27 -3.081 9.558 -16.965 1.00 3.26 H new ATOM 0 HH21 ARG A 27 -3.352 9.059 -13.520 1.00 3.60 H new ATOM 0 HH22 ARG A 27 -2.982 10.203 -14.815 1.00 3.60 H new ATOM 429 N ARG A 28 -4.881 4.475 -11.551 1.00 1.31 N ATOM 430 CA ARG A 28 -5.875 4.037 -10.577 1.00 1.25 C ATOM 431 C ARG A 28 -7.271 4.048 -11.187 1.00 1.35 C ATOM 432 O ARG A 28 -7.612 4.914 -11.993 1.00 1.48 O ATOM 433 CB ARG A 28 -5.861 4.946 -9.346 1.00 1.26 C ATOM 434 CG ARG A 28 -6.764 4.357 -8.259 1.00 1.25 C ATOM 435 CD ARG A 28 -6.324 4.881 -6.891 1.00 1.52 C ATOM 436 NE ARG A 28 -7.034 6.119 -6.559 1.00 1.69 N ATOM 437 CZ ARG A 28 -7.042 6.626 -5.319 1.00 2.01 C ATOM 438 NH1 ARG A 28 -6.406 6.031 -4.337 1.00 2.51 N ATOM 439 NH2 ARG A 28 -7.692 7.732 -5.082 1.00 2.49 N ATOM 0 H ARG A 28 -4.684 5.476 -11.541 1.00 1.31 H new ATOM 0 HA ARG A 28 -5.620 3.020 -10.280 1.00 1.25 H new ATOM 0 HB2 ARG A 28 -4.843 5.049 -8.970 1.00 1.26 H new ATOM 0 HB3 ARG A 28 -6.204 5.945 -9.616 1.00 1.26 H new ATOM 0 HG2 ARG A 28 -7.803 4.629 -8.447 1.00 1.25 H new ATOM 0 HG3 ARG A 28 -6.711 3.268 -8.278 1.00 1.25 H new ATOM 0 HD2 ARG A 28 -6.519 4.128 -6.127 1.00 1.52 H new ATOM 0 HD3 ARG A 28 -5.249 5.062 -6.894 1.00 1.52 H new ATOM 0 HE ARG A 28 -7.539 6.611 -7.296 1.00 1.69 H new ATOM 0 HH11 ARG A 28 -5.893 5.166 -4.511 1.00 2.51 H new ATOM 0 HH12 ARG A 28 -6.424 6.433 -3.400 1.00 2.51 H new ATOM 0 HH21 ARG A 28 -8.189 8.204 -5.838 1.00 2.49 H new ATOM 0 HH22 ARG A 28 -7.703 8.125 -4.141 1.00 2.49 H new ATOM 453 N ILE A 29 -8.071 3.069 -10.784 1.00 1.33 N ATOM 454 CA ILE A 29 -9.438 2.947 -11.277 1.00 1.45 C ATOM 455 C ILE A 29 -10.403 3.385 -10.162 1.00 1.43 C ATOM 456 O ILE A 29 -10.028 4.184 -9.307 1.00 1.36 O ATOM 457 CB ILE A 29 -9.730 1.495 -11.732 1.00 1.51 C ATOM 458 CG1 ILE A 29 -8.449 0.809 -12.247 1.00 1.57 C ATOM 459 CG2 ILE A 29 -10.757 1.523 -12.871 1.00 1.67 C ATOM 460 CD1 ILE A 29 -8.751 -0.646 -12.628 1.00 1.70 C ATOM 0 H ILE A 29 -7.797 2.348 -10.117 1.00 1.33 H new ATOM 0 HA ILE A 29 -9.575 3.590 -12.146 1.00 1.45 H new ATOM 0 HB ILE A 29 -10.112 0.937 -10.877 1.00 1.51 H new ATOM 0 HG12 ILE A 29 -8.061 1.347 -13.112 1.00 1.57 H new ATOM 0 HG13 ILE A 29 -7.676 0.840 -11.479 1.00 1.57 H new ATOM 0 HG21 ILE A 29 -10.967 0.504 -13.196 1.00 1.67 H new ATOM 0 HG22 ILE A 29 -11.678 1.989 -12.520 1.00 1.67 H new ATOM 0 HG23 ILE A 29 -10.357 2.096 -13.708 1.00 1.67 H new ATOM 0 HD11 ILE A 29 -7.841 -1.124 -12.991 1.00 1.70 H new ATOM 0 HD12 ILE A 29 -9.118 -1.182 -11.753 1.00 1.70 H new ATOM 0 HD13 ILE A 29 -9.509 -0.667 -13.411 1.00 1.70 H new ATOM 472 N THR A 30 -11.638 2.872 -10.178 1.00 1.59 N ATOM 473 CA THR A 30 -12.651 3.224 -9.170 1.00 1.64 C ATOM 474 C THR A 30 -13.250 4.592 -9.484 1.00 1.87 C ATOM 475 O THR A 30 -13.581 5.366 -8.586 1.00 2.31 O ATOM 476 CB THR A 30 -12.095 3.226 -7.724 1.00 1.74 C ATOM 477 OG1 THR A 30 -11.527 4.492 -7.412 1.00 2.30 O ATOM 478 CG2 THR A 30 -11.035 2.132 -7.547 1.00 2.22 C ATOM 0 H THR A 30 -11.964 2.208 -10.881 1.00 1.59 H new ATOM 0 HA THR A 30 -13.419 2.452 -9.220 1.00 1.64 H new ATOM 0 HB THR A 30 -12.924 3.027 -7.045 1.00 1.74 H new ATOM 0 HG1 THR A 30 -10.584 4.502 -7.679 1.00 2.30 H new ATOM 0 HG21 THR A 30 -10.659 2.152 -6.524 1.00 2.22 H new ATOM 0 HG22 THR A 30 -11.480 1.158 -7.751 1.00 2.22 H new ATOM 0 HG23 THR A 30 -10.212 2.307 -8.240 1.00 2.22 H new ATOM 486 N SER A 31 -13.391 4.875 -10.776 1.00 2.05 N ATOM 487 CA SER A 31 -13.954 6.142 -11.214 1.00 2.29 C ATOM 488 C SER A 31 -15.335 5.922 -11.823 1.00 2.24 C ATOM 489 O SER A 31 -15.893 4.828 -11.751 1.00 2.70 O ATOM 490 CB SER A 31 -13.047 6.804 -12.253 1.00 3.07 C ATOM 491 OG SER A 31 -13.325 8.197 -12.300 1.00 3.47 O ATOM 0 H SER A 31 -13.124 4.245 -11.532 1.00 2.05 H new ATOM 0 HA SER A 31 -14.038 6.794 -10.345 1.00 2.29 H new ATOM 0 HB2 SER A 31 -12.000 6.639 -11.997 1.00 3.07 H new ATOM 0 HB3 SER A 31 -13.210 6.356 -13.233 1.00 3.07 H new ATOM 0 HG SER A 31 -12.744 8.624 -12.964 1.00 3.47 H new ATOM 497 N GLY A 32 -15.880 6.974 -12.425 1.00 2.23 N ATOM 498 CA GLY A 32 -17.199 6.884 -13.046 1.00 2.54 C ATOM 499 C GLY A 32 -17.106 6.216 -14.414 1.00 2.44 C ATOM 500 O GLY A 32 -17.404 6.827 -15.440 1.00 2.68 O ATOM 0 H GLY A 32 -15.436 7.889 -12.497 1.00 2.23 H new ATOM 0 HA2 GLY A 32 -17.871 6.316 -12.403 1.00 2.54 H new ATOM 0 HA3 GLY A 32 -17.626 7.881 -13.151 1.00 2.54 H new ATOM 504 N LYS A 33 -16.688 4.953 -14.418 1.00 2.37 N ATOM 505 CA LYS A 33 -16.557 4.209 -15.668 1.00 2.49 C ATOM 506 C LYS A 33 -16.419 2.714 -15.391 1.00 2.30 C ATOM 507 O LYS A 33 -17.301 1.922 -15.717 1.00 2.48 O ATOM 508 CB LYS A 33 -15.333 4.691 -16.453 1.00 2.87 C ATOM 509 CG LYS A 33 -15.644 4.681 -17.951 1.00 3.62 C ATOM 510 CD LYS A 33 -15.443 3.269 -18.505 1.00 4.07 C ATOM 511 CE LYS A 33 -15.259 3.337 -20.021 1.00 4.74 C ATOM 512 NZ LYS A 33 -16.594 3.337 -20.683 1.00 5.35 N ATOM 0 H LYS A 33 -16.437 4.428 -13.580 1.00 2.37 H new ATOM 0 HA LYS A 33 -17.457 4.384 -16.258 1.00 2.49 H new ATOM 0 HB2 LYS A 33 -15.058 5.697 -16.136 1.00 2.87 H new ATOM 0 HB3 LYS A 33 -14.479 4.047 -16.245 1.00 2.87 H new ATOM 0 HG2 LYS A 33 -16.670 5.008 -18.122 1.00 3.62 H new ATOM 0 HG3 LYS A 33 -14.994 5.384 -18.473 1.00 3.62 H new ATOM 0 HD2 LYS A 33 -14.571 2.806 -18.043 1.00 4.07 H new ATOM 0 HD3 LYS A 33 -16.303 2.645 -18.260 1.00 4.07 H new ATOM 0 HE2 LYS A 33 -14.707 4.237 -20.291 1.00 4.74 H new ATOM 0 HE3 LYS A 33 -14.670 2.487 -20.365 1.00 4.74 H new ATOM 0 HZ1 LYS A 33 -16.470 3.383 -21.715 1.00 5.35 H new ATOM 0 HZ2 LYS A 33 -17.105 2.466 -20.434 1.00 5.35 H new ATOM 0 HZ3 LYS A 33 -17.140 4.162 -20.363 1.00 5.35 H new ATOM 526 N CYS A 34 -15.297 2.342 -14.786 1.00 2.10 N ATOM 527 CA CYS A 34 -15.044 0.939 -14.466 1.00 1.97 C ATOM 528 C CYS A 34 -16.039 0.443 -13.411 1.00 2.00 C ATOM 529 O CYS A 34 -16.534 1.230 -12.605 1.00 2.06 O ATOM 530 CB CYS A 34 -13.620 0.759 -13.931 1.00 1.79 C ATOM 531 SG CYS A 34 -12.487 0.460 -15.310 1.00 1.82 S ATOM 0 H CYS A 34 -14.554 2.983 -14.509 1.00 2.10 H new ATOM 0 HA CYS A 34 -15.164 0.359 -15.381 1.00 1.97 H new ATOM 0 HB2 CYS A 34 -13.312 1.648 -13.381 1.00 1.79 H new ATOM 0 HB3 CYS A 34 -13.586 -0.076 -13.232 1.00 1.79 H new ATOM 0 HG CYS A 34 -11.620 -0.447 -14.970 1.00 1.82 H new ATOM 536 N PRO A 35 -16.349 -0.865 -13.400 1.00 2.03 N ATOM 537 CA PRO A 35 -17.296 -1.433 -12.426 1.00 2.12 C ATOM 538 C PRO A 35 -16.642 -1.751 -11.085 1.00 1.98 C ATOM 539 O PRO A 35 -17.059 -1.254 -10.038 1.00 2.08 O ATOM 540 CB PRO A 35 -17.751 -2.710 -13.122 1.00 2.27 C ATOM 541 CG PRO A 35 -16.652 -3.099 -14.107 1.00 2.22 C ATOM 542 CD PRO A 35 -15.785 -1.858 -14.346 1.00 2.06 C ATOM 0 HA PRO A 35 -18.103 -0.744 -12.177 1.00 2.12 H new ATOM 0 HB2 PRO A 35 -17.917 -3.506 -12.396 1.00 2.27 H new ATOM 0 HB3 PRO A 35 -18.696 -2.550 -13.642 1.00 2.27 H new ATOM 0 HG2 PRO A 35 -16.051 -3.915 -13.707 1.00 2.22 H new ATOM 0 HG3 PRO A 35 -17.084 -3.451 -15.044 1.00 2.22 H new ATOM 0 HD2 PRO A 35 -14.733 -2.056 -14.142 1.00 2.06 H new ATOM 0 HD3 PRO A 35 -15.850 -1.514 -15.378 1.00 2.06 H new ATOM 550 N GLN A 36 -15.611 -2.585 -11.131 1.00 1.80 N ATOM 551 CA GLN A 36 -14.897 -2.972 -9.917 1.00 1.69 C ATOM 552 C GLN A 36 -13.881 -1.901 -9.532 1.00 1.54 C ATOM 553 O GLN A 36 -13.771 -0.863 -10.184 1.00 1.55 O ATOM 554 CB GLN A 36 -14.165 -4.299 -10.124 1.00 1.77 C ATOM 555 CG GLN A 36 -15.114 -5.461 -9.822 1.00 1.97 C ATOM 556 CD GLN A 36 -15.471 -5.457 -8.340 1.00 2.66 C ATOM 557 OE1 GLN A 36 -16.613 -5.188 -7.969 1.00 3.13 O ATOM 558 NE2 GLN A 36 -14.549 -5.741 -7.460 1.00 3.28 N ATOM 0 H GLN A 36 -15.251 -3.005 -11.988 1.00 1.80 H new ATOM 0 HA GLN A 36 -15.630 -3.083 -9.118 1.00 1.69 H new ATOM 0 HB2 GLN A 36 -13.802 -4.370 -11.149 1.00 1.77 H new ATOM 0 HB3 GLN A 36 -13.292 -4.350 -9.473 1.00 1.77 H new ATOM 0 HG2 GLN A 36 -16.018 -5.372 -10.424 1.00 1.97 H new ATOM 0 HG3 GLN A 36 -14.644 -6.407 -10.091 1.00 1.97 H new ATOM 0 HE21 GLN A 36 -13.602 -5.964 -7.767 1.00 3.28 H new ATOM 0 HE22 GLN A 36 -14.776 -5.740 -6.465 1.00 3.28 H new ATOM 567 N LYS A 37 -13.139 -2.167 -8.460 1.00 1.47 N ATOM 568 CA LYS A 37 -12.131 -1.221 -7.987 1.00 1.36 C ATOM 569 C LYS A 37 -10.755 -1.880 -7.954 1.00 1.24 C ATOM 570 O LYS A 37 -10.607 -3.023 -7.522 1.00 1.26 O ATOM 571 CB LYS A 37 -12.477 -0.717 -6.583 1.00 1.41 C ATOM 572 CG LYS A 37 -12.772 -1.904 -5.662 1.00 2.00 C ATOM 573 CD LYS A 37 -14.279 -2.169 -5.635 1.00 2.27 C ATOM 574 CE LYS A 37 -14.986 -1.022 -4.911 1.00 2.94 C ATOM 575 NZ LYS A 37 -16.207 -1.542 -4.232 1.00 3.31 N ATOM 0 H LYS A 37 -13.215 -3.021 -7.907 1.00 1.47 H new ATOM 0 HA LYS A 37 -12.115 -0.378 -8.678 1.00 1.36 H new ATOM 0 HB2 LYS A 37 -11.649 -0.132 -6.183 1.00 1.41 H new ATOM 0 HB3 LYS A 37 -13.342 -0.056 -6.627 1.00 1.41 H new ATOM 0 HG2 LYS A 37 -12.243 -2.790 -6.013 1.00 2.00 H new ATOM 0 HG3 LYS A 37 -12.411 -1.695 -4.655 1.00 2.00 H new ATOM 0 HD2 LYS A 37 -14.661 -2.262 -6.652 1.00 2.27 H new ATOM 0 HD3 LYS A 37 -14.484 -3.113 -5.130 1.00 2.27 H new ATOM 0 HE2 LYS A 37 -14.315 -0.570 -4.181 1.00 2.94 H new ATOM 0 HE3 LYS A 37 -15.256 -0.241 -5.621 1.00 2.94 H new ATOM 0 HZ1 LYS A 37 -16.689 -0.763 -3.739 1.00 3.31 H new ATOM 0 HZ2 LYS A 37 -16.849 -1.954 -4.939 1.00 3.31 H new ATOM 0 HZ3 LYS A 37 -15.937 -2.273 -3.543 1.00 3.31 H new ATOM 589 N ALA A 38 -9.746 -1.143 -8.416 1.00 1.19 N ATOM 590 CA ALA A 38 -8.381 -1.665 -8.436 1.00 1.12 C ATOM 591 C ALA A 38 -7.416 -0.625 -9.000 1.00 1.08 C ATOM 592 O ALA A 38 -7.791 0.519 -9.257 1.00 1.13 O ATOM 593 CB ALA A 38 -8.300 -2.929 -9.295 1.00 1.22 C ATOM 0 H ALA A 38 -9.845 -0.194 -8.777 1.00 1.19 H new ATOM 0 HA ALA A 38 -8.102 -1.903 -7.409 1.00 1.12 H new ATOM 0 HB1 ALA A 38 -7.276 -3.302 -9.297 1.00 1.22 H new ATOM 0 HB2 ALA A 38 -8.963 -3.691 -8.885 1.00 1.22 H new ATOM 0 HB3 ALA A 38 -8.603 -2.695 -10.316 1.00 1.22 H new ATOM 599 N VAL A 39 -6.168 -1.042 -9.191 1.00 1.06 N ATOM 600 CA VAL A 39 -5.143 -0.152 -9.732 1.00 1.05 C ATOM 601 C VAL A 39 -4.350 -0.872 -10.818 1.00 1.10 C ATOM 602 O VAL A 39 -4.326 -2.099 -10.879 1.00 1.14 O ATOM 603 CB VAL A 39 -4.180 0.300 -8.622 1.00 0.95 C ATOM 604 CG1 VAL A 39 -3.135 1.269 -9.186 1.00 0.89 C ATOM 605 CG2 VAL A 39 -4.971 1.007 -7.521 1.00 0.98 C ATOM 0 H VAL A 39 -5.842 -1.985 -8.981 1.00 1.06 H new ATOM 0 HA VAL A 39 -5.637 0.723 -10.155 1.00 1.05 H new ATOM 0 HB VAL A 39 -3.674 -0.577 -8.217 1.00 0.95 H new ATOM 0 HG11 VAL A 39 -2.460 1.581 -8.389 1.00 0.89 H new ATOM 0 HG12 VAL A 39 -2.565 0.772 -9.971 1.00 0.89 H new ATOM 0 HG13 VAL A 39 -3.636 2.144 -9.600 1.00 0.89 H new ATOM 0 HG21 VAL A 39 -4.290 1.328 -6.733 1.00 0.98 H new ATOM 0 HG22 VAL A 39 -5.479 1.876 -7.939 1.00 0.98 H new ATOM 0 HG23 VAL A 39 -5.709 0.321 -7.105 1.00 0.98 H new ATOM 615 N ILE A 40 -3.695 -0.090 -11.668 1.00 1.16 N ATOM 616 CA ILE A 40 -2.890 -0.661 -12.745 1.00 1.25 C ATOM 617 C ILE A 40 -1.482 -0.082 -12.701 1.00 1.21 C ATOM 618 O ILE A 40 -1.296 1.119 -12.502 1.00 1.20 O ATOM 619 CB ILE A 40 -3.513 -0.366 -14.111 1.00 1.40 C ATOM 620 CG1 ILE A 40 -4.995 -0.759 -14.099 1.00 1.45 C ATOM 621 CG2 ILE A 40 -2.782 -1.178 -15.182 1.00 1.53 C ATOM 622 CD1 ILE A 40 -5.851 0.480 -13.827 1.00 1.73 C ATOM 0 H ILE A 40 -3.703 0.929 -11.635 1.00 1.16 H new ATOM 0 HA ILE A 40 -2.852 -1.741 -12.603 1.00 1.25 H new ATOM 0 HB ILE A 40 -3.424 0.698 -14.329 1.00 1.40 H new ATOM 0 HG12 ILE A 40 -5.272 -1.202 -15.055 1.00 1.45 H new ATOM 0 HG13 ILE A 40 -5.176 -1.514 -13.334 1.00 1.45 H new ATOM 0 HG21 ILE A 40 -3.222 -0.972 -16.158 1.00 1.53 H new ATOM 0 HG22 ILE A 40 -1.728 -0.900 -15.193 1.00 1.53 H new ATOM 0 HG23 ILE A 40 -2.875 -2.241 -14.959 1.00 1.53 H new ATOM 0 HD11 ILE A 40 -6.904 0.200 -13.819 1.00 1.73 H new ATOM 0 HD12 ILE A 40 -5.581 0.904 -12.860 1.00 1.73 H new ATOM 0 HD13 ILE A 40 -5.679 1.220 -14.608 1.00 1.73 H new ATOM 634 N PHE A 41 -0.489 -0.948 -12.873 1.00 1.24 N ATOM 635 CA PHE A 41 0.902 -0.508 -12.835 1.00 1.23 C ATOM 636 C PHE A 41 1.584 -0.736 -14.179 1.00 1.38 C ATOM 637 O PHE A 41 1.253 -1.665 -14.914 1.00 1.49 O ATOM 638 CB PHE A 41 1.671 -1.272 -11.757 1.00 1.17 C ATOM 639 CG PHE A 41 1.297 -0.731 -10.400 1.00 1.03 C ATOM 640 CD1 PHE A 41 1.605 0.592 -10.070 1.00 1.01 C ATOM 641 CD2 PHE A 41 0.642 -1.551 -9.474 1.00 0.96 C ATOM 642 CE1 PHE A 41 1.259 1.099 -8.813 1.00 0.93 C ATOM 643 CE2 PHE A 41 0.295 -1.045 -8.216 1.00 0.87 C ATOM 644 CZ PHE A 41 0.604 0.280 -7.885 1.00 0.85 C ATOM 0 H PHE A 41 -0.618 -1.946 -13.038 1.00 1.24 H new ATOM 0 HA PHE A 41 0.905 0.558 -12.608 1.00 1.23 H new ATOM 0 HB2 PHE A 41 1.439 -2.336 -11.814 1.00 1.17 H new ATOM 0 HB3 PHE A 41 2.744 -1.170 -11.919 1.00 1.17 H new ATOM 0 HD1 PHE A 41 2.110 1.223 -10.786 1.00 1.01 H new ATOM 0 HD2 PHE A 41 0.405 -2.573 -9.730 1.00 0.96 H new ATOM 0 HE1 PHE A 41 1.497 2.121 -8.558 1.00 0.93 H new ATOM 0 HE2 PHE A 41 -0.211 -1.676 -7.501 1.00 0.87 H new ATOM 0 HZ PHE A 41 0.337 0.670 -6.914 1.00 0.85 H new ATOM 654 N LYS A 42 2.551 0.125 -14.481 1.00 1.40 N ATOM 655 CA LYS A 42 3.295 0.016 -15.730 1.00 1.55 C ATOM 656 C LYS A 42 4.786 -0.089 -15.439 1.00 1.55 C ATOM 657 O LYS A 42 5.309 0.567 -14.539 1.00 1.50 O ATOM 658 CB LYS A 42 3.035 1.232 -16.622 1.00 1.64 C ATOM 659 CG LYS A 42 3.719 1.038 -17.979 1.00 2.00 C ATOM 660 CD LYS A 42 3.220 2.102 -18.958 1.00 2.06 C ATOM 661 CE LYS A 42 4.167 3.303 -18.934 1.00 2.75 C ATOM 662 NZ LYS A 42 3.601 4.401 -19.765 1.00 2.95 N ATOM 0 H LYS A 42 2.836 0.900 -13.883 1.00 1.40 H new ATOM 0 HA LYS A 42 2.960 -0.881 -16.251 1.00 1.55 H new ATOM 0 HB2 LYS A 42 1.963 1.369 -16.762 1.00 1.64 H new ATOM 0 HB3 LYS A 42 3.412 2.134 -16.141 1.00 1.64 H new ATOM 0 HG2 LYS A 42 4.801 1.111 -17.867 1.00 2.00 H new ATOM 0 HG3 LYS A 42 3.505 0.042 -18.367 1.00 2.00 H new ATOM 0 HD2 LYS A 42 3.166 1.688 -19.965 1.00 2.06 H new ATOM 0 HD3 LYS A 42 2.212 2.415 -18.688 1.00 2.06 H new ATOM 0 HE2 LYS A 42 4.310 3.646 -17.909 1.00 2.75 H new ATOM 0 HE3 LYS A 42 5.147 3.014 -19.314 1.00 2.75 H new ATOM 0 HZ1 LYS A 42 4.246 5.217 -19.748 1.00 2.95 H new ATOM 0 HZ2 LYS A 42 3.486 4.071 -20.745 1.00 2.95 H new ATOM 0 HZ3 LYS A 42 2.675 4.683 -19.384 1.00 2.95 H new ATOM 676 N THR A 43 5.460 -0.926 -16.213 1.00 1.64 N ATOM 677 CA THR A 43 6.895 -1.125 -16.037 1.00 1.67 C ATOM 678 C THR A 43 7.666 -0.396 -17.139 1.00 1.80 C ATOM 679 O THR A 43 7.108 0.439 -17.851 1.00 1.84 O ATOM 680 CB THR A 43 7.235 -2.621 -16.079 1.00 1.74 C ATOM 681 OG1 THR A 43 7.031 -3.114 -17.395 1.00 1.89 O ATOM 682 CG2 THR A 43 6.336 -3.382 -15.102 1.00 1.67 C ATOM 0 H THR A 43 5.043 -1.476 -16.964 1.00 1.64 H new ATOM 0 HA THR A 43 7.183 -0.721 -15.067 1.00 1.67 H new ATOM 0 HB THR A 43 8.277 -2.764 -15.794 1.00 1.74 H new ATOM 0 HG1 THR A 43 7.249 -4.069 -17.424 1.00 1.89 H new ATOM 0 HG21 THR A 43 6.580 -4.444 -15.134 1.00 1.67 H new ATOM 0 HG22 THR A 43 6.494 -3.004 -14.092 1.00 1.67 H new ATOM 0 HG23 THR A 43 5.292 -3.241 -15.383 1.00 1.67 H new ATOM 690 N LYS A 44 8.952 -0.717 -17.276 1.00 1.88 N ATOM 691 CA LYS A 44 9.779 -0.082 -18.299 1.00 2.01 C ATOM 692 C LYS A 44 9.881 -0.966 -19.541 1.00 2.17 C ATOM 693 O LYS A 44 10.878 -0.929 -20.262 1.00 2.32 O ATOM 694 CB LYS A 44 11.187 0.181 -17.758 1.00 2.03 C ATOM 695 CG LYS A 44 11.239 1.572 -17.121 1.00 2.23 C ATOM 696 CD LYS A 44 12.695 2.031 -17.012 1.00 2.47 C ATOM 697 CE LYS A 44 12.775 3.542 -17.237 1.00 2.77 C ATOM 698 NZ LYS A 44 12.033 4.246 -16.154 1.00 3.19 N ATOM 0 H LYS A 44 9.438 -1.404 -16.699 1.00 1.88 H new ATOM 0 HA LYS A 44 9.307 0.863 -18.569 1.00 2.01 H new ATOM 0 HB2 LYS A 44 11.453 -0.578 -17.022 1.00 2.03 H new ATOM 0 HB3 LYS A 44 11.917 0.112 -18.565 1.00 2.03 H new ATOM 0 HG2 LYS A 44 10.668 2.280 -17.721 1.00 2.23 H new ATOM 0 HG3 LYS A 44 10.779 1.548 -16.133 1.00 2.23 H new ATOM 0 HD2 LYS A 44 13.094 1.778 -16.030 1.00 2.47 H new ATOM 0 HD3 LYS A 44 13.307 1.511 -17.749 1.00 2.47 H new ATOM 0 HE2 LYS A 44 13.816 3.864 -17.248 1.00 2.77 H new ATOM 0 HE3 LYS A 44 12.352 3.799 -18.208 1.00 2.77 H new ATOM 0 HZ1 LYS A 44 11.214 4.742 -16.560 1.00 3.19 H new ATOM 0 HZ2 LYS A 44 11.705 3.553 -15.451 1.00 3.19 H new ATOM 0 HZ3 LYS A 44 12.661 4.935 -15.694 1.00 3.19 H new ATOM 712 N LEU A 45 8.840 -1.759 -19.784 1.00 2.17 N ATOM 713 CA LEU A 45 8.825 -2.646 -20.944 1.00 2.34 C ATOM 714 C LEU A 45 7.574 -2.411 -21.798 1.00 2.39 C ATOM 715 O LEU A 45 7.183 -3.269 -22.591 1.00 2.52 O ATOM 716 CB LEU A 45 8.848 -4.105 -20.486 1.00 2.37 C ATOM 717 CG LEU A 45 10.283 -4.637 -20.521 1.00 2.46 C ATOM 718 CD1 LEU A 45 10.446 -5.738 -19.472 1.00 2.44 C ATOM 719 CD2 LEU A 45 10.580 -5.210 -21.909 1.00 2.68 C ATOM 0 H LEU A 45 8.005 -1.806 -19.200 1.00 2.17 H new ATOM 0 HA LEU A 45 9.709 -2.430 -21.544 1.00 2.34 H new ATOM 0 HB2 LEU A 45 8.445 -4.185 -19.476 1.00 2.37 H new ATOM 0 HB3 LEU A 45 8.211 -4.709 -21.132 1.00 2.37 H new ATOM 0 HG LEU A 45 10.976 -3.824 -20.305 1.00 2.46 H new ATOM 0 HD11 LEU A 45 11.468 -6.116 -19.497 1.00 2.44 H new ATOM 0 HD12 LEU A 45 10.234 -5.332 -18.483 1.00 2.44 H new ATOM 0 HD13 LEU A 45 9.753 -6.551 -19.687 1.00 2.44 H new ATOM 0 HD21 LEU A 45 11.602 -5.589 -21.935 1.00 2.68 H new ATOM 0 HD22 LEU A 45 9.886 -6.023 -22.123 1.00 2.68 H new ATOM 0 HD23 LEU A 45 10.464 -4.427 -22.658 1.00 2.68 H new ATOM 731 N ALA A 46 6.948 -1.245 -21.630 1.00 2.31 N ATOM 732 CA ALA A 46 5.745 -0.918 -22.393 1.00 2.37 C ATOM 733 C ALA A 46 4.635 -1.928 -22.106 1.00 2.36 C ATOM 734 O ALA A 46 3.870 -2.305 -22.994 1.00 2.48 O ATOM 735 CB ALA A 46 6.045 -0.915 -23.895 1.00 2.57 C ATOM 0 H ALA A 46 7.250 -0.520 -20.980 1.00 2.31 H new ATOM 0 HA ALA A 46 5.416 0.075 -22.088 1.00 2.37 H new ATOM 0 HB1 ALA A 46 5.138 -0.670 -24.447 1.00 2.57 H new ATOM 0 HB2 ALA A 46 6.813 -0.172 -24.111 1.00 2.57 H new ATOM 0 HB3 ALA A 46 6.398 -1.901 -24.197 1.00 2.57 H new ATOM 741 N LYS A 47 4.556 -2.359 -20.850 1.00 2.22 N ATOM 742 CA LYS A 47 3.535 -3.324 -20.450 1.00 2.20 C ATOM 743 C LYS A 47 2.809 -2.844 -19.198 1.00 2.02 C ATOM 744 O LYS A 47 3.393 -2.182 -18.339 1.00 1.89 O ATOM 745 CB LYS A 47 4.167 -4.689 -20.166 1.00 2.26 C ATOM 746 CG LYS A 47 4.594 -5.340 -21.483 1.00 2.67 C ATOM 747 CD LYS A 47 3.421 -6.133 -22.064 1.00 2.87 C ATOM 748 CE LYS A 47 3.544 -6.187 -23.588 1.00 3.20 C ATOM 749 NZ LYS A 47 2.184 -6.256 -24.193 1.00 3.49 N ATOM 0 H LYS A 47 5.178 -2.060 -20.099 1.00 2.22 H new ATOM 0 HA LYS A 47 2.823 -3.418 -21.270 1.00 2.20 H new ATOM 0 HB2 LYS A 47 5.029 -4.572 -19.510 1.00 2.26 H new ATOM 0 HB3 LYS A 47 3.455 -5.330 -19.646 1.00 2.26 H new ATOM 0 HG2 LYS A 47 4.917 -4.576 -22.191 1.00 2.67 H new ATOM 0 HG3 LYS A 47 5.445 -6.000 -21.316 1.00 2.67 H new ATOM 0 HD2 LYS A 47 3.413 -7.143 -21.654 1.00 2.87 H new ATOM 0 HD3 LYS A 47 2.477 -5.666 -21.781 1.00 2.87 H new ATOM 0 HE2 LYS A 47 4.072 -5.306 -23.953 1.00 3.20 H new ATOM 0 HE3 LYS A 47 4.131 -7.056 -23.886 1.00 3.20 H new ATOM 0 HZ1 LYS A 47 2.266 -6.293 -25.229 1.00 3.49 H new ATOM 0 HZ2 LYS A 47 1.696 -7.110 -23.854 1.00 3.49 H new ATOM 0 HZ3 LYS A 47 1.639 -5.414 -23.919 1.00 3.49 H new ATOM 763 N ASP A 48 1.528 -3.185 -19.104 1.00 2.03 N ATOM 764 CA ASP A 48 0.723 -2.785 -17.952 1.00 1.88 C ATOM 765 C ASP A 48 0.267 -4.012 -17.170 1.00 1.86 C ATOM 766 O ASP A 48 0.062 -5.085 -17.735 1.00 2.00 O ATOM 767 CB ASP A 48 -0.507 -1.994 -18.403 1.00 1.92 C ATOM 768 CG ASP A 48 -0.075 -0.844 -19.305 1.00 1.98 C ATOM 769 OD1 ASP A 48 0.468 0.119 -18.787 1.00 2.27 O ATOM 770 OD2 ASP A 48 -0.292 -0.941 -20.502 1.00 2.28 O ATOM 0 H ASP A 48 1.027 -3.732 -19.804 1.00 2.03 H new ATOM 0 HA ASP A 48 1.342 -2.155 -17.313 1.00 1.88 H new ATOM 0 HB2 ASP A 48 -1.197 -2.648 -18.936 1.00 1.92 H new ATOM 0 HB3 ASP A 48 -1.041 -1.607 -17.535 1.00 1.92 H new ATOM 775 N ILE A 49 0.110 -3.838 -15.860 1.00 1.70 N ATOM 776 CA ILE A 49 -0.323 -4.939 -15.000 1.00 1.69 C ATOM 777 C ILE A 49 -1.420 -4.463 -14.056 1.00 1.56 C ATOM 778 O ILE A 49 -1.603 -3.264 -13.845 1.00 1.46 O ATOM 779 CB ILE A 49 0.844 -5.485 -14.163 1.00 1.66 C ATOM 780 CG1 ILE A 49 2.079 -5.662 -15.045 1.00 1.80 C ATOM 781 CG2 ILE A 49 0.465 -6.837 -13.559 1.00 1.71 C ATOM 782 CD1 ILE A 49 2.816 -4.331 -15.140 1.00 2.11 C ATOM 0 H ILE A 49 0.274 -2.956 -15.374 1.00 1.70 H new ATOM 0 HA ILE A 49 -0.699 -5.733 -15.645 1.00 1.69 H new ATOM 0 HB ILE A 49 1.063 -4.776 -13.364 1.00 1.66 H new ATOM 0 HG12 ILE A 49 2.734 -6.426 -14.626 1.00 1.80 H new ATOM 0 HG13 ILE A 49 1.787 -6.002 -16.038 1.00 1.80 H new ATOM 0 HG21 ILE A 49 1.298 -7.217 -12.967 1.00 1.71 H new ATOM 0 HG22 ILE A 49 -0.410 -6.718 -12.920 1.00 1.71 H new ATOM 0 HG23 ILE A 49 0.237 -7.542 -14.359 1.00 1.71 H new ATOM 0 HD11 ILE A 49 3.699 -4.448 -15.768 1.00 2.11 H new ATOM 0 HD12 ILE A 49 2.157 -3.581 -15.577 1.00 2.11 H new ATOM 0 HD13 ILE A 49 3.119 -4.011 -14.143 1.00 2.11 H new ATOM 794 N CYS A 50 -2.142 -5.418 -13.490 1.00 1.60 N ATOM 795 CA CYS A 50 -3.222 -5.098 -12.560 1.00 1.51 C ATOM 796 C CYS A 50 -2.736 -5.238 -11.122 1.00 1.38 C ATOM 797 O CYS A 50 -1.932 -6.114 -10.806 1.00 1.44 O ATOM 798 CB CYS A 50 -4.415 -6.030 -12.778 1.00 1.63 C ATOM 799 SG CYS A 50 -5.134 -5.720 -14.411 1.00 1.82 S ATOM 0 H CYS A 50 -2.004 -6.415 -13.655 1.00 1.60 H new ATOM 0 HA CYS A 50 -3.533 -4.070 -12.743 1.00 1.51 H new ATOM 0 HB2 CYS A 50 -4.097 -7.070 -12.701 1.00 1.63 H new ATOM 0 HB3 CYS A 50 -5.164 -5.867 -12.003 1.00 1.63 H new ATOM 804 N ALA A 51 -3.232 -4.362 -10.255 1.00 1.23 N ATOM 805 CA ALA A 51 -2.836 -4.391 -8.847 1.00 1.13 C ATOM 806 C ALA A 51 -3.997 -3.976 -7.949 1.00 1.06 C ATOM 807 O ALA A 51 -4.847 -3.172 -8.336 1.00 1.05 O ATOM 808 CB ALA A 51 -1.660 -3.444 -8.605 1.00 1.03 C ATOM 0 H ALA A 51 -3.901 -3.631 -10.496 1.00 1.23 H new ATOM 0 HA ALA A 51 -2.541 -5.412 -8.605 1.00 1.13 H new ATOM 0 HB1 ALA A 51 -1.377 -3.477 -7.553 1.00 1.03 H new ATOM 0 HB2 ALA A 51 -0.813 -3.752 -9.218 1.00 1.03 H new ATOM 0 HB3 ALA A 51 -1.951 -2.428 -8.871 1.00 1.03 H new ATOM 814 N ASP A 52 -4.017 -4.529 -6.740 1.00 1.07 N ATOM 815 CA ASP A 52 -5.069 -4.211 -5.777 1.00 1.06 C ATOM 816 C ASP A 52 -4.590 -3.103 -4.833 1.00 0.96 C ATOM 817 O ASP A 52 -3.402 -3.022 -4.527 1.00 0.93 O ATOM 818 CB ASP A 52 -5.432 -5.457 -4.957 1.00 1.20 C ATOM 819 CG ASP A 52 -6.939 -5.502 -4.721 1.00 1.59 C ATOM 820 OD1 ASP A 52 -7.672 -5.094 -5.606 1.00 2.22 O ATOM 821 OD2 ASP A 52 -7.338 -5.947 -3.657 1.00 2.15 O ATOM 0 H ASP A 52 -3.322 -5.196 -6.404 1.00 1.07 H new ATOM 0 HA ASP A 52 -5.951 -3.872 -6.321 1.00 1.06 H new ATOM 0 HB2 ASP A 52 -5.110 -6.356 -5.483 1.00 1.20 H new ATOM 0 HB3 ASP A 52 -4.906 -5.441 -4.003 1.00 1.20 H new ATOM 826 N PRO A 53 -5.497 -2.230 -4.358 1.00 0.98 N ATOM 827 CA PRO A 53 -5.112 -1.131 -3.450 1.00 1.00 C ATOM 828 C PRO A 53 -4.961 -1.564 -1.988 1.00 1.09 C ATOM 829 O PRO A 53 -4.753 -0.730 -1.107 1.00 1.21 O ATOM 830 CB PRO A 53 -6.274 -0.158 -3.611 1.00 1.10 C ATOM 831 CG PRO A 53 -7.475 -0.966 -4.088 1.00 1.13 C ATOM 832 CD PRO A 53 -6.942 -2.274 -4.680 1.00 1.07 C ATOM 0 HA PRO A 53 -4.133 -0.720 -3.697 1.00 1.00 H new ATOM 0 HB2 PRO A 53 -6.495 0.338 -2.666 1.00 1.10 H new ATOM 0 HB3 PRO A 53 -6.025 0.623 -4.330 1.00 1.10 H new ATOM 0 HG2 PRO A 53 -8.155 -1.168 -3.260 1.00 1.13 H new ATOM 0 HG3 PRO A 53 -8.040 -0.409 -4.835 1.00 1.13 H new ATOM 0 HD2 PRO A 53 -7.427 -3.143 -4.236 1.00 1.07 H new ATOM 0 HD3 PRO A 53 -7.113 -2.328 -5.755 1.00 1.07 H new ATOM 840 N LYS A 54 -5.059 -2.868 -1.733 1.00 1.09 N ATOM 841 CA LYS A 54 -4.921 -3.374 -0.369 1.00 1.23 C ATOM 842 C LYS A 54 -3.618 -4.160 -0.201 1.00 1.25 C ATOM 843 O LYS A 54 -3.477 -4.948 0.734 1.00 1.42 O ATOM 844 CB LYS A 54 -6.100 -4.284 -0.017 1.00 1.34 C ATOM 845 CG LYS A 54 -7.317 -3.429 0.340 1.00 1.87 C ATOM 846 CD LYS A 54 -8.149 -3.172 -0.918 1.00 2.30 C ATOM 847 CE LYS A 54 -9.568 -2.764 -0.518 1.00 2.83 C ATOM 848 NZ LYS A 54 -10.493 -3.001 -1.661 1.00 3.39 N ATOM 0 H LYS A 54 -5.231 -3.583 -2.440 1.00 1.09 H new ATOM 0 HA LYS A 54 -4.906 -2.514 0.301 1.00 1.23 H new ATOM 0 HB2 LYS A 54 -6.334 -4.935 -0.859 1.00 1.34 H new ATOM 0 HB3 LYS A 54 -5.837 -4.929 0.821 1.00 1.34 H new ATOM 0 HG2 LYS A 54 -7.922 -3.936 1.092 1.00 1.87 H new ATOM 0 HG3 LYS A 54 -6.995 -2.483 0.775 1.00 1.87 H new ATOM 0 HD2 LYS A 54 -7.689 -2.386 -1.517 1.00 2.30 H new ATOM 0 HD3 LYS A 54 -8.178 -4.069 -1.537 1.00 2.30 H new ATOM 0 HE2 LYS A 54 -9.892 -3.337 0.351 1.00 2.83 H new ATOM 0 HE3 LYS A 54 -9.589 -1.713 -0.232 1.00 2.83 H new ATOM 0 HZ1 LYS A 54 -11.458 -2.724 -1.390 1.00 3.39 H new ATOM 0 HZ2 LYS A 54 -10.187 -2.435 -2.478 1.00 3.39 H new ATOM 0 HZ3 LYS A 54 -10.481 -4.010 -1.914 1.00 3.39 H new ATOM 862 N LYS A 55 -2.664 -3.941 -1.108 1.00 1.14 N ATOM 863 CA LYS A 55 -1.383 -4.639 -1.031 1.00 1.19 C ATOM 864 C LYS A 55 -0.318 -3.731 -0.425 1.00 1.18 C ATOM 865 O LYS A 55 -0.468 -2.510 -0.393 1.00 1.12 O ATOM 866 CB LYS A 55 -0.931 -5.084 -2.426 1.00 1.15 C ATOM 867 CG LYS A 55 -1.388 -6.522 -2.679 1.00 1.31 C ATOM 868 CD LYS A 55 -2.782 -6.511 -3.313 1.00 1.80 C ATOM 869 CE LYS A 55 -3.052 -7.864 -3.973 1.00 2.02 C ATOM 870 NZ LYS A 55 -3.695 -8.778 -2.986 1.00 2.31 N ATOM 0 H LYS A 55 -2.753 -3.295 -1.893 1.00 1.14 H new ATOM 0 HA LYS A 55 -1.513 -5.516 -0.397 1.00 1.19 H new ATOM 0 HB2 LYS A 55 -1.348 -4.420 -3.183 1.00 1.15 H new ATOM 0 HB3 LYS A 55 0.154 -5.017 -2.506 1.00 1.15 H new ATOM 0 HG2 LYS A 55 -0.682 -7.029 -3.337 1.00 1.31 H new ATOM 0 HG3 LYS A 55 -1.407 -7.079 -1.742 1.00 1.31 H new ATOM 0 HD2 LYS A 55 -3.537 -6.308 -2.554 1.00 1.80 H new ATOM 0 HD3 LYS A 55 -2.851 -5.713 -4.053 1.00 1.80 H new ATOM 0 HE2 LYS A 55 -3.699 -7.735 -4.841 1.00 2.02 H new ATOM 0 HE3 LYS A 55 -2.119 -8.298 -4.333 1.00 2.02 H new ATOM 0 HZ1 LYS A 55 -3.879 -9.698 -3.434 1.00 2.31 H new ATOM 0 HZ2 LYS A 55 -3.062 -8.910 -2.171 1.00 2.31 H new ATOM 0 HZ3 LYS A 55 -4.593 -8.364 -2.663 1.00 2.31 H new ATOM 884 N LYS A 56 0.761 -4.342 0.060 1.00 1.29 N ATOM 885 CA LYS A 56 1.845 -3.577 0.666 1.00 1.34 C ATOM 886 C LYS A 56 2.753 -2.984 -0.405 1.00 1.24 C ATOM 887 O LYS A 56 3.307 -1.900 -0.231 1.00 1.23 O ATOM 888 CB LYS A 56 2.678 -4.456 1.607 1.00 1.51 C ATOM 889 CG LYS A 56 3.110 -5.736 0.885 1.00 2.15 C ATOM 890 CD LYS A 56 4.303 -6.356 1.616 1.00 2.42 C ATOM 891 CE LYS A 56 3.864 -6.832 3.002 1.00 3.16 C ATOM 892 NZ LYS A 56 3.302 -8.207 2.900 1.00 3.69 N ATOM 0 H LYS A 56 0.906 -5.352 0.045 1.00 1.29 H new ATOM 0 HA LYS A 56 1.394 -2.769 1.242 1.00 1.34 H new ATOM 0 HB2 LYS A 56 3.556 -3.907 1.948 1.00 1.51 H new ATOM 0 HB3 LYS A 56 2.095 -4.708 2.493 1.00 1.51 H new ATOM 0 HG2 LYS A 56 2.282 -6.444 0.851 1.00 2.15 H new ATOM 0 HG3 LYS A 56 3.379 -5.511 -0.147 1.00 2.15 H new ATOM 0 HD2 LYS A 56 4.699 -7.193 1.041 1.00 2.42 H new ATOM 0 HD3 LYS A 56 5.106 -5.625 1.709 1.00 2.42 H new ATOM 0 HE2 LYS A 56 4.712 -6.824 3.686 1.00 3.16 H new ATOM 0 HE3 LYS A 56 3.117 -6.152 3.412 1.00 3.16 H new ATOM 0 HZ1 LYS A 56 3.003 -8.531 3.842 1.00 3.69 H new ATOM 0 HZ2 LYS A 56 2.482 -8.200 2.260 1.00 3.69 H new ATOM 0 HZ3 LYS A 56 4.027 -8.852 2.526 1.00 3.69 H new ATOM 906 N TRP A 57 2.897 -3.699 -1.517 1.00 1.22 N ATOM 907 CA TRP A 57 3.739 -3.217 -2.601 1.00 1.16 C ATOM 908 C TRP A 57 2.951 -2.281 -3.514 1.00 1.02 C ATOM 909 O TRP A 57 3.520 -1.394 -4.150 1.00 0.98 O ATOM 910 CB TRP A 57 4.322 -4.377 -3.416 1.00 1.22 C ATOM 911 CG TRP A 57 3.233 -5.257 -3.944 1.00 1.22 C ATOM 912 CD1 TRP A 57 2.729 -6.337 -3.303 1.00 1.32 C ATOM 913 CD2 TRP A 57 2.538 -5.177 -5.220 1.00 1.16 C ATOM 914 NE1 TRP A 57 1.750 -6.908 -4.094 1.00 1.33 N ATOM 915 CE2 TRP A 57 1.596 -6.232 -5.287 1.00 1.24 C ATOM 916 CE3 TRP A 57 2.624 -4.297 -6.312 1.00 1.09 C ATOM 917 CZ2 TRP A 57 0.772 -6.407 -6.398 1.00 1.26 C ATOM 918 CZ3 TRP A 57 1.799 -4.472 -7.432 1.00 1.11 C ATOM 919 CH2 TRP A 57 0.874 -5.524 -7.476 1.00 1.20 C ATOM 0 H TRP A 57 2.449 -4.599 -1.688 1.00 1.22 H new ATOM 0 HA TRP A 57 4.567 -2.666 -2.155 1.00 1.16 H new ATOM 0 HB2 TRP A 57 4.912 -3.985 -4.244 1.00 1.22 H new ATOM 0 HB3 TRP A 57 4.998 -4.962 -2.792 1.00 1.22 H new ATOM 0 HD1 TRP A 57 3.041 -6.694 -2.333 1.00 1.32 H new ATOM 0 HE1 TRP A 57 1.207 -7.730 -3.828 1.00 1.33 H new ATOM 0 HE3 TRP A 57 3.330 -3.480 -6.288 1.00 1.09 H new ATOM 0 HZ2 TRP A 57 0.060 -7.219 -6.425 1.00 1.26 H new ATOM 0 HZ3 TRP A 57 1.877 -3.791 -8.267 1.00 1.11 H new ATOM 0 HH2 TRP A 57 0.241 -5.652 -8.342 1.00 1.20 H new ATOM 930 N VAL A 58 1.630 -2.466 -3.557 1.00 0.97 N ATOM 931 CA VAL A 58 0.788 -1.605 -4.379 1.00 0.87 C ATOM 932 C VAL A 58 0.657 -0.240 -3.706 1.00 0.89 C ATOM 933 O VAL A 58 0.757 0.800 -4.354 1.00 0.88 O ATOM 934 CB VAL A 58 -0.605 -2.223 -4.575 1.00 0.86 C ATOM 935 CG1 VAL A 58 -1.491 -1.275 -5.397 1.00 0.81 C ATOM 936 CG2 VAL A 58 -0.468 -3.555 -5.319 1.00 0.93 C ATOM 0 H VAL A 58 1.131 -3.191 -3.042 1.00 0.97 H new ATOM 0 HA VAL A 58 1.252 -1.494 -5.359 1.00 0.87 H new ATOM 0 HB VAL A 58 -1.063 -2.387 -3.599 1.00 0.86 H new ATOM 0 HG11 VAL A 58 -2.476 -1.722 -5.531 1.00 0.81 H new ATOM 0 HG12 VAL A 58 -1.592 -0.325 -4.873 1.00 0.81 H new ATOM 0 HG13 VAL A 58 -1.035 -1.105 -6.372 1.00 0.81 H new ATOM 0 HG21 VAL A 58 -1.455 -3.996 -5.460 1.00 0.93 H new ATOM 0 HG22 VAL A 58 -0.005 -3.383 -6.291 1.00 0.93 H new ATOM 0 HG23 VAL A 58 0.154 -4.235 -4.736 1.00 0.93 H new ATOM 946 N GLN A 59 0.436 -0.260 -2.395 1.00 0.99 N ATOM 947 CA GLN A 59 0.302 0.982 -1.643 1.00 1.08 C ATOM 948 C GLN A 59 1.618 1.741 -1.676 1.00 1.13 C ATOM 949 O GLN A 59 1.650 2.960 -1.842 1.00 1.21 O ATOM 950 CB GLN A 59 -0.090 0.704 -0.191 1.00 1.22 C ATOM 951 CG GLN A 59 -0.409 2.023 0.516 1.00 1.67 C ATOM 952 CD GLN A 59 -1.506 1.795 1.550 1.00 2.01 C ATOM 953 OE1 GLN A 59 -1.251 1.837 2.753 1.00 2.67 O ATOM 954 NE2 GLN A 59 -2.724 1.553 1.149 1.00 2.31 N ATOM 0 H GLN A 59 0.347 -1.110 -1.838 1.00 0.99 H new ATOM 0 HA GLN A 59 -0.484 1.580 -2.104 1.00 1.08 H new ATOM 0 HB2 GLN A 59 -0.956 0.043 -0.158 1.00 1.22 H new ATOM 0 HB3 GLN A 59 0.722 0.191 0.324 1.00 1.22 H new ATOM 0 HG2 GLN A 59 0.486 2.414 1.000 1.00 1.67 H new ATOM 0 HG3 GLN A 59 -0.730 2.769 -0.211 1.00 1.67 H new ATOM 0 HE21 GLN A 59 -2.935 1.518 0.152 1.00 2.31 H new ATOM 0 HE22 GLN A 59 -3.465 1.399 1.833 1.00 2.31 H new ATOM 963 N ASP A 60 2.709 0.999 -1.546 1.00 1.13 N ATOM 964 CA ASP A 60 4.027 1.609 -1.599 1.00 1.20 C ATOM 965 C ASP A 60 4.319 2.033 -3.036 1.00 1.12 C ATOM 966 O ASP A 60 4.977 3.044 -3.284 1.00 1.20 O ATOM 967 CB ASP A 60 5.102 0.621 -1.133 1.00 1.26 C ATOM 968 CG ASP A 60 6.172 1.364 -0.339 1.00 1.41 C ATOM 969 OD1 ASP A 60 5.906 1.708 0.801 1.00 1.75 O ATOM 970 OD2 ASP A 60 7.244 1.577 -0.883 1.00 1.87 O ATOM 0 H ASP A 60 2.708 -0.011 -1.405 1.00 1.13 H new ATOM 0 HA ASP A 60 4.043 2.475 -0.937 1.00 1.20 H new ATOM 0 HB2 ASP A 60 4.652 -0.157 -0.516 1.00 1.26 H new ATOM 0 HB3 ASP A 60 5.552 0.125 -1.993 1.00 1.26 H new ATOM 975 N SER A 61 3.808 1.240 -3.979 1.00 1.01 N ATOM 976 CA SER A 61 3.999 1.524 -5.395 1.00 0.96 C ATOM 977 C SER A 61 3.279 2.810 -5.783 1.00 0.98 C ATOM 978 O SER A 61 3.883 3.731 -6.332 1.00 1.05 O ATOM 979 CB SER A 61 3.461 0.375 -6.248 1.00 0.90 C ATOM 980 OG SER A 61 4.490 -0.587 -6.442 1.00 0.96 O ATOM 0 H SER A 61 3.262 0.401 -3.785 1.00 1.01 H new ATOM 0 HA SER A 61 5.068 1.639 -5.573 1.00 0.96 H new ATOM 0 HB2 SER A 61 2.603 -0.086 -5.758 1.00 0.90 H new ATOM 0 HB3 SER A 61 3.114 0.752 -7.210 1.00 0.90 H new ATOM 0 HG SER A 61 4.491 -1.220 -5.694 1.00 0.96 H new ATOM 986 N MET A 62 1.980 2.868 -5.494 1.00 0.97 N ATOM 987 CA MET A 62 1.200 4.059 -5.826 1.00 1.03 C ATOM 988 C MET A 62 1.739 5.267 -5.069 1.00 1.17 C ATOM 989 O MET A 62 1.734 6.388 -5.578 1.00 1.25 O ATOM 990 CB MET A 62 -0.284 3.863 -5.497 1.00 1.03 C ATOM 991 CG MET A 62 -0.450 3.494 -4.021 1.00 1.58 C ATOM 992 SD MET A 62 -0.694 4.997 -3.042 1.00 1.92 S ATOM 993 CE MET A 62 -2.503 4.973 -3.032 1.00 1.85 C ATOM 0 H MET A 62 1.454 2.121 -5.040 1.00 0.97 H new ATOM 0 HA MET A 62 1.293 4.230 -6.898 1.00 1.03 H new ATOM 0 HB2 MET A 62 -0.837 4.776 -5.716 1.00 1.03 H new ATOM 0 HB3 MET A 62 -0.704 3.078 -6.126 1.00 1.03 H new ATOM 0 HG2 MET A 62 -1.301 2.825 -3.897 1.00 1.58 H new ATOM 0 HG3 MET A 62 0.431 2.958 -3.669 1.00 1.58 H new ATOM 0 HE1 MET A 62 -2.875 5.830 -2.471 1.00 1.85 H new ATOM 0 HE2 MET A 62 -2.873 5.022 -4.056 1.00 1.85 H new ATOM 0 HE3 MET A 62 -2.852 4.053 -2.563 1.00 1.85 H new ATOM 1003 N LYS A 63 2.223 5.024 -3.853 1.00 1.24 N ATOM 1004 CA LYS A 63 2.789 6.098 -3.048 1.00 1.40 C ATOM 1005 C LYS A 63 4.144 6.499 -3.620 1.00 1.44 C ATOM 1006 O LYS A 63 4.524 7.669 -3.611 1.00 1.58 O ATOM 1007 CB LYS A 63 2.969 5.650 -1.596 1.00 1.47 C ATOM 1008 CG LYS A 63 1.694 5.950 -0.806 1.00 1.72 C ATOM 1009 CD LYS A 63 2.029 6.058 0.683 1.00 1.92 C ATOM 1010 CE LYS A 63 1.127 7.108 1.335 1.00 2.24 C ATOM 1011 NZ LYS A 63 1.708 8.464 1.118 1.00 2.73 N ATOM 0 H LYS A 63 2.234 4.105 -3.410 1.00 1.24 H new ATOM 0 HA LYS A 63 2.105 6.947 -3.071 1.00 1.40 H new ATOM 0 HB2 LYS A 63 3.190 4.583 -1.558 1.00 1.47 H new ATOM 0 HB3 LYS A 63 3.817 6.167 -1.147 1.00 1.47 H new ATOM 0 HG2 LYS A 63 1.246 6.880 -1.157 1.00 1.72 H new ATOM 0 HG3 LYS A 63 0.959 5.161 -0.968 1.00 1.72 H new ATOM 0 HD2 LYS A 63 1.890 5.092 1.169 1.00 1.92 H new ATOM 0 HD3 LYS A 63 3.076 6.332 0.812 1.00 1.92 H new ATOM 0 HE2 LYS A 63 0.125 7.057 0.909 1.00 2.24 H new ATOM 0 HE3 LYS A 63 1.030 6.908 2.402 1.00 2.24 H new ATOM 0 HZ1 LYS A 63 1.096 9.179 1.561 1.00 2.73 H new ATOM 0 HZ2 LYS A 63 2.656 8.508 1.544 1.00 2.73 H new ATOM 0 HZ3 LYS A 63 1.778 8.652 0.098 1.00 2.73 H new ATOM 1025 N TYR A 64 4.863 5.499 -4.127 1.00 1.34 N ATOM 1026 CA TYR A 64 6.178 5.723 -4.720 1.00 1.39 C ATOM 1027 C TYR A 64 6.059 6.669 -5.917 1.00 1.43 C ATOM 1028 O TYR A 64 6.790 7.655 -6.023 1.00 1.56 O ATOM 1029 CB TYR A 64 6.774 4.374 -5.165 1.00 1.30 C ATOM 1030 CG TYR A 64 8.072 4.571 -5.920 1.00 1.35 C ATOM 1031 CD1 TYR A 64 9.136 5.263 -5.328 1.00 1.43 C ATOM 1032 CD2 TYR A 64 8.205 4.059 -7.216 1.00 1.54 C ATOM 1033 CE1 TYR A 64 10.332 5.441 -6.034 1.00 1.50 C ATOM 1034 CE2 TYR A 64 9.398 4.236 -7.921 1.00 1.59 C ATOM 1035 CZ TYR A 64 10.463 4.927 -7.331 1.00 1.48 C ATOM 1036 OH TYR A 64 11.642 5.103 -8.027 1.00 1.57 O ATOM 0 H TYR A 64 4.556 4.526 -4.139 1.00 1.34 H new ATOM 0 HA TYR A 64 6.836 6.180 -3.981 1.00 1.39 H new ATOM 0 HB2 TYR A 64 6.950 3.745 -4.292 1.00 1.30 H new ATOM 0 HB3 TYR A 64 6.059 3.848 -5.797 1.00 1.30 H new ATOM 0 HD1 TYR A 64 9.034 5.659 -4.328 1.00 1.43 H new ATOM 0 HD2 TYR A 64 7.384 3.526 -7.672 1.00 1.54 H new ATOM 0 HE1 TYR A 64 11.153 5.974 -5.579 1.00 1.50 H new ATOM 0 HE2 TYR A 64 9.499 3.840 -8.921 1.00 1.59 H new ATOM 0 HH TYR A 64 11.566 4.685 -8.910 1.00 1.57 H new ATOM 1046 N LEU A 65 5.137 6.351 -6.815 1.00 1.34 N ATOM 1047 CA LEU A 65 4.932 7.171 -8.003 1.00 1.41 C ATOM 1048 C LEU A 65 4.409 8.547 -7.618 1.00 1.53 C ATOM 1049 O LEU A 65 4.829 9.567 -8.163 1.00 1.67 O ATOM 1050 CB LEU A 65 3.939 6.498 -8.949 1.00 1.32 C ATOM 1051 CG LEU A 65 4.617 5.303 -9.617 1.00 1.27 C ATOM 1052 CD1 LEU A 65 3.588 4.513 -10.424 1.00 1.21 C ATOM 1053 CD2 LEU A 65 5.719 5.808 -10.547 1.00 1.41 C ATOM 0 H LEU A 65 4.524 5.539 -6.746 1.00 1.34 H new ATOM 0 HA LEU A 65 5.892 7.282 -8.508 1.00 1.41 H new ATOM 0 HB2 LEU A 65 3.057 6.171 -8.398 1.00 1.32 H new ATOM 0 HB3 LEU A 65 3.598 7.207 -9.703 1.00 1.32 H new ATOM 0 HG LEU A 65 5.048 4.654 -8.855 1.00 1.27 H new ATOM 0 HD11 LEU A 65 4.074 3.661 -10.899 1.00 1.21 H new ATOM 0 HD12 LEU A 65 2.800 4.157 -9.760 1.00 1.21 H new ATOM 0 HD13 LEU A 65 3.154 5.156 -11.189 1.00 1.21 H new ATOM 0 HD21 LEU A 65 6.207 4.960 -11.027 1.00 1.41 H new ATOM 0 HD22 LEU A 65 5.284 6.455 -11.309 1.00 1.41 H new ATOM 0 HD23 LEU A 65 6.453 6.370 -9.970 1.00 1.41 H new ATOM 1065 N ASP A 66 3.488 8.560 -6.668 1.00 1.50 N ATOM 1066 CA ASP A 66 2.910 9.814 -6.203 1.00 1.63 C ATOM 1067 C ASP A 66 3.956 10.633 -5.445 1.00 1.79 C ATOM 1068 O ASP A 66 3.895 11.863 -5.414 1.00 1.95 O ATOM 1069 CB ASP A 66 1.712 9.542 -5.281 1.00 1.59 C ATOM 1070 CG ASP A 66 0.408 9.713 -6.059 1.00 1.51 C ATOM 1071 OD1 ASP A 66 0.416 9.476 -7.256 1.00 1.88 O ATOM 1072 OD2 ASP A 66 -0.579 10.081 -5.444 1.00 1.79 O ATOM 0 H ASP A 66 3.126 7.726 -6.206 1.00 1.50 H new ATOM 0 HA ASP A 66 2.573 10.377 -7.073 1.00 1.63 H new ATOM 0 HB2 ASP A 66 1.775 8.532 -4.877 1.00 1.59 H new ATOM 0 HB3 ASP A 66 1.732 10.226 -4.433 1.00 1.59 H new ATOM 1077 N GLN A 67 4.911 9.939 -4.829 1.00 1.77 N ATOM 1078 CA GLN A 67 5.960 10.610 -4.067 1.00 1.93 C ATOM 1079 C GLN A 67 6.979 11.266 -4.994 1.00 1.94 C ATOM 1080 O GLN A 67 7.362 12.420 -4.798 1.00 1.94 O ATOM 1081 CB GLN A 67 6.683 9.614 -3.159 1.00 1.99 C ATOM 1082 CG GLN A 67 7.610 10.370 -2.204 1.00 2.39 C ATOM 1083 CD GLN A 67 8.365 9.373 -1.331 1.00 2.65 C ATOM 1084 OE1 GLN A 67 9.008 8.455 -1.841 1.00 3.11 O ATOM 1085 NE2 GLN A 67 8.326 9.500 -0.033 1.00 3.00 N ATOM 0 H GLN A 67 4.980 8.921 -4.842 1.00 1.77 H new ATOM 0 HA GLN A 67 5.483 11.380 -3.461 1.00 1.93 H new ATOM 0 HB2 GLN A 67 5.958 9.030 -2.592 1.00 1.99 H new ATOM 0 HB3 GLN A 67 7.259 8.910 -3.760 1.00 1.99 H new ATOM 0 HG2 GLN A 67 8.314 10.980 -2.770 1.00 2.39 H new ATOM 0 HG3 GLN A 67 7.030 11.050 -1.580 1.00 2.39 H new ATOM 0 HE21 GLN A 67 7.793 10.261 0.389 1.00 3.00 H new ATOM 0 HE22 GLN A 67 8.828 8.839 0.559 1.00 3.00 H new