USER MOD reduce.3.24.130724 H: found=0, std=0, add=505, rem=0, adj=10 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= -0.0118 K(o=-0.012,f=-1.2) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=-0.059) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= -0.0849 K(o=-0.085,f=-1.7!) USER MOD Single : A 25 SER OG : rot 180:sc=-0.000532 USER MOD Single : A 26 TYR OH : rot -104:sc= -0.732 USER MOD Single : A 30 THR OG1 : rot -62:sc= 1.18 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 CYS SG : rot -150:sc= -0.137 USER MOD Single : A 36 GLN : amide:sc= -2.37 K(o=-2.4,f=-3.6) USER MOD Single : A 37 LYS NZ :NH3+ 161:sc= 0 (180deg=-0.00233) 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+ 180:sc= 0 (180deg=0) 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 X(o=0,f=0) USER MOD Single : A 61 SER OG : rot 82:sc= 1.21 USER MOD Single : A 62 MET CE :methyl -136:sc= -4.04! (180deg=-5.92!) 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= -0.0142 K(o=-0.014,f=-0.8) USER MOD ----------------------------------------------------------------- ATOM 113 N CYS A 10 -9.869 -3.980 -14.539 1.00 1.73 N ATOM 114 CA CYS A 10 -8.900 -4.988 -14.118 1.00 1.73 C ATOM 115 C CYS A 10 -9.597 -6.106 -13.350 1.00 1.76 C ATOM 116 O CYS A 10 -9.981 -5.939 -12.191 1.00 2.04 O ATOM 117 CB CYS A 10 -7.827 -4.361 -13.223 1.00 1.70 C ATOM 118 SG CYS A 10 -6.441 -3.795 -14.241 1.00 2.06 S ATOM 0 HA CYS A 10 -8.430 -5.398 -15.012 1.00 1.73 H new ATOM 0 HB2 CYS A 10 -8.248 -3.524 -12.666 1.00 1.70 H new ATOM 0 HB3 CYS A 10 -7.479 -5.089 -12.490 1.00 1.70 H new ATOM 123 N PHE A 11 -9.756 -7.250 -14.009 1.00 1.84 N ATOM 124 CA PHE A 11 -10.408 -8.396 -13.383 1.00 1.87 C ATOM 125 C PHE A 11 -9.381 -9.472 -13.044 1.00 1.89 C ATOM 126 O PHE A 11 -9.675 -10.667 -13.087 1.00 2.03 O ATOM 127 CB PHE A 11 -11.462 -8.991 -14.319 1.00 2.02 C ATOM 128 CG PHE A 11 -12.579 -7.995 -14.516 1.00 2.03 C ATOM 129 CD1 PHE A 11 -13.288 -7.511 -13.410 1.00 2.39 C ATOM 130 CD2 PHE A 11 -12.905 -7.555 -15.805 1.00 2.35 C ATOM 131 CE1 PHE A 11 -14.324 -6.588 -13.594 1.00 2.43 C ATOM 132 CE2 PHE A 11 -13.942 -6.631 -15.987 1.00 2.43 C ATOM 133 CZ PHE A 11 -14.651 -6.148 -14.882 1.00 2.16 C ATOM 0 H PHE A 11 -9.446 -7.408 -14.968 1.00 1.84 H new ATOM 0 HA PHE A 11 -10.890 -8.051 -12.468 1.00 1.87 H new ATOM 0 HB2 PHE A 11 -11.011 -9.243 -15.279 1.00 2.02 H new ATOM 0 HB3 PHE A 11 -11.856 -9.917 -13.899 1.00 2.02 H new ATOM 0 HD1 PHE A 11 -13.036 -7.849 -12.416 1.00 2.39 H new ATOM 0 HD2 PHE A 11 -12.357 -7.928 -16.658 1.00 2.35 H new ATOM 0 HE1 PHE A 11 -14.872 -6.215 -12.741 1.00 2.43 H new ATOM 0 HE2 PHE A 11 -14.194 -6.291 -16.981 1.00 2.43 H new ATOM 0 HZ PHE A 11 -15.451 -5.436 -15.023 1.00 2.16 H new ATOM 143 N ASN A 12 -8.172 -9.034 -12.707 1.00 1.97 N ATOM 144 CA ASN A 12 -7.105 -9.969 -12.361 1.00 2.02 C ATOM 145 C ASN A 12 -6.000 -9.257 -11.588 1.00 1.88 C ATOM 146 O ASN A 12 -4.974 -8.872 -12.150 1.00 1.90 O ATOM 147 CB ASN A 12 -6.510 -10.591 -13.627 1.00 2.19 C ATOM 148 CG ASN A 12 -5.900 -11.948 -13.287 1.00 2.61 C ATOM 149 OD1 ASN A 12 -5.055 -12.051 -12.399 1.00 3.12 O ATOM 150 ND2 ASN A 12 -6.282 -13.005 -13.950 1.00 3.11 N ATOM 0 H ASN A 12 -7.908 -8.050 -12.666 1.00 1.97 H new ATOM 0 HA ASN A 12 -7.533 -10.754 -11.737 1.00 2.02 H new ATOM 0 HB2 ASN A 12 -7.283 -10.708 -14.386 1.00 2.19 H new ATOM 0 HB3 ASN A 12 -5.749 -9.933 -14.046 1.00 2.19 H new ATOM 0 HD21 ASN A 12 -5.880 -13.917 -13.732 1.00 3.11 H new ATOM 0 HD22 ASN A 12 -6.983 -12.920 -14.686 1.00 3.11 H new ATOM 157 N LEU A 13 -6.219 -9.089 -10.285 1.00 1.77 N ATOM 158 CA LEU A 13 -5.234 -8.425 -9.435 1.00 1.64 C ATOM 159 C LEU A 13 -3.923 -9.202 -9.434 1.00 1.72 C ATOM 160 O LEU A 13 -3.913 -10.433 -9.407 1.00 1.94 O ATOM 161 CB LEU A 13 -5.749 -8.321 -7.999 1.00 1.56 C ATOM 162 CG LEU A 13 -7.019 -7.470 -7.974 1.00 1.51 C ATOM 163 CD1 LEU A 13 -7.786 -7.738 -6.679 1.00 1.49 C ATOM 164 CD2 LEU A 13 -6.643 -5.989 -8.046 1.00 1.39 C ATOM 0 H LEU A 13 -7.060 -9.400 -9.799 1.00 1.77 H new ATOM 0 HA LEU A 13 -5.066 -7.425 -9.834 1.00 1.64 H new ATOM 0 HB2 LEU A 13 -5.957 -9.315 -7.603 1.00 1.56 H new ATOM 0 HB3 LEU A 13 -4.987 -7.876 -7.359 1.00 1.56 H new ATOM 0 HG LEU A 13 -7.645 -7.728 -8.828 1.00 1.51 H new ATOM 0 HD11 LEU A 13 -8.692 -7.132 -6.660 1.00 1.49 H new ATOM 0 HD12 LEU A 13 -8.055 -8.793 -6.627 1.00 1.49 H new ATOM 0 HD13 LEU A 13 -7.159 -7.481 -5.825 1.00 1.49 H new ATOM 0 HD21 LEU A 13 -7.548 -5.382 -8.028 1.00 1.39 H new ATOM 0 HD22 LEU A 13 -6.016 -5.731 -7.192 1.00 1.39 H new ATOM 0 HD23 LEU A 13 -6.096 -5.797 -8.969 1.00 1.39 H new ATOM 176 N ALA A 14 -2.815 -8.469 -9.466 1.00 1.59 N ATOM 177 CA ALA A 14 -1.499 -9.100 -9.469 1.00 1.66 C ATOM 178 C ALA A 14 -1.087 -9.482 -8.052 1.00 1.65 C ATOM 179 O ALA A 14 -1.115 -8.658 -7.139 1.00 1.57 O ATOM 180 CB ALA A 14 -0.451 -8.151 -10.054 1.00 1.59 C ATOM 0 H ALA A 14 -2.800 -7.449 -9.490 1.00 1.59 H new ATOM 0 HA ALA A 14 -1.559 -9.998 -10.084 1.00 1.66 H new ATOM 0 HB1 ALA A 14 0.524 -8.638 -10.048 1.00 1.59 H new ATOM 0 HB2 ALA A 14 -0.723 -7.895 -11.078 1.00 1.59 H new ATOM 0 HB3 ALA A 14 -0.407 -7.243 -9.453 1.00 1.59 H new ATOM 186 N ASN A 15 -0.703 -10.743 -7.881 1.00 1.79 N ATOM 187 CA ASN A 15 -0.282 -11.227 -6.570 1.00 1.82 C ATOM 188 C ASN A 15 1.224 -11.061 -6.407 1.00 1.80 C ATOM 189 O ASN A 15 1.720 -10.802 -5.311 1.00 1.76 O ATOM 190 CB ASN A 15 -0.645 -12.704 -6.402 1.00 2.04 C ATOM 191 CG ASN A 15 -0.518 -13.095 -4.934 1.00 2.36 C ATOM 192 OD1 ASN A 15 -1.185 -12.521 -4.072 1.00 2.95 O ATOM 193 ND2 ASN A 15 0.305 -14.048 -4.593 1.00 2.78 N ATOM 0 H ASN A 15 -0.674 -11.441 -8.624 1.00 1.79 H new ATOM 0 HA ASN A 15 -0.798 -10.641 -5.809 1.00 1.82 H new ATOM 0 HB2 ASN A 15 -1.663 -12.881 -6.750 1.00 2.04 H new ATOM 0 HB3 ASN A 15 0.013 -13.323 -7.012 1.00 2.04 H new ATOM 0 HD21 ASN A 15 0.396 -14.317 -3.613 1.00 2.78 H new ATOM 0 HD22 ASN A 15 0.858 -14.524 -5.306 1.00 2.78 H new ATOM 200 N ARG A 16 1.945 -11.208 -7.514 1.00 1.88 N ATOM 201 CA ARG A 16 3.397 -11.067 -7.489 1.00 1.89 C ATOM 202 C ARG A 16 3.778 -9.626 -7.166 1.00 1.70 C ATOM 203 O ARG A 16 2.961 -8.712 -7.288 1.00 1.66 O ATOM 204 CB ARG A 16 3.998 -11.453 -8.843 1.00 2.03 C ATOM 205 CG ARG A 16 3.770 -12.944 -9.096 1.00 2.27 C ATOM 206 CD ARG A 16 4.959 -13.520 -9.867 1.00 2.52 C ATOM 207 NE ARG A 16 5.196 -14.914 -9.484 1.00 3.05 N ATOM 208 CZ ARG A 16 6.354 -15.539 -9.744 1.00 3.51 C ATOM 209 NH1 ARG A 16 7.336 -14.923 -10.360 1.00 3.65 N ATOM 210 NH2 ARG A 16 6.508 -16.781 -9.379 1.00 4.27 N ATOM 0 H ARG A 16 1.553 -11.423 -8.431 1.00 1.88 H new ATOM 0 HA ARG A 16 3.790 -11.732 -6.720 1.00 1.89 H new ATOM 0 HB2 ARG A 16 3.539 -10.864 -9.637 1.00 2.03 H new ATOM 0 HB3 ARG A 16 5.065 -11.230 -8.856 1.00 2.03 H new ATOM 0 HG2 ARG A 16 3.648 -13.470 -8.149 1.00 2.27 H new ATOM 0 HG3 ARG A 16 2.850 -13.091 -9.662 1.00 2.27 H new ATOM 0 HD2 ARG A 16 4.768 -13.459 -10.938 1.00 2.52 H new ATOM 0 HD3 ARG A 16 5.851 -12.926 -9.668 1.00 2.52 H new ATOM 0 HE ARG A 16 4.456 -15.426 -9.004 1.00 3.05 H new ATOM 0 HH11 ARG A 16 7.226 -13.951 -10.650 1.00 3.65 H new ATOM 0 HH12 ARG A 16 8.209 -15.416 -10.548 1.00 3.65 H new ATOM 0 HH21 ARG A 16 5.751 -17.269 -8.900 1.00 4.27 H new ATOM 0 HH22 ARG A 16 7.385 -17.264 -9.572 1.00 4.27 H new ATOM 224 N LYS A 17 5.025 -9.433 -6.750 1.00 1.67 N ATOM 225 CA LYS A 17 5.510 -8.122 -6.408 1.00 1.53 C ATOM 226 C LYS A 17 6.225 -7.516 -7.626 1.00 1.51 C ATOM 227 O LYS A 17 6.996 -8.187 -8.311 1.00 1.61 O ATOM 228 CB LYS A 17 6.457 -8.266 -5.198 1.00 1.59 C ATOM 229 CG LYS A 17 7.371 -7.052 -5.062 1.00 1.98 C ATOM 230 CD LYS A 17 7.470 -6.625 -3.595 1.00 2.07 C ATOM 231 CE LYS A 17 8.183 -5.274 -3.504 1.00 2.71 C ATOM 232 NZ LYS A 17 8.800 -5.128 -2.154 1.00 3.18 N ATOM 0 H LYS A 17 5.713 -10.179 -6.645 1.00 1.67 H new ATOM 0 HA LYS A 17 4.694 -7.451 -6.137 1.00 1.53 H new ATOM 0 HB2 LYS A 17 5.871 -8.386 -4.287 1.00 1.59 H new ATOM 0 HB3 LYS A 17 7.060 -9.167 -5.311 1.00 1.59 H new ATOM 0 HG2 LYS A 17 8.363 -7.290 -5.447 1.00 1.98 H new ATOM 0 HG3 LYS A 17 6.985 -6.228 -5.663 1.00 1.98 H new ATOM 0 HD2 LYS A 17 6.474 -6.553 -3.158 1.00 2.07 H new ATOM 0 HD3 LYS A 17 8.015 -7.375 -3.023 1.00 2.07 H new ATOM 0 HE2 LYS A 17 8.949 -5.202 -4.276 1.00 2.71 H new ATOM 0 HE3 LYS A 17 7.475 -4.464 -3.682 1.00 2.71 H new ATOM 0 HZ1 LYS A 17 9.285 -4.210 -2.091 1.00 3.18 H new ATOM 0 HZ2 LYS A 17 8.059 -5.179 -1.426 1.00 3.18 H new ATOM 0 HZ3 LYS A 17 9.487 -5.894 -2.002 1.00 3.18 H new ATOM 246 N ILE A 18 5.955 -6.237 -7.872 1.00 1.40 N ATOM 247 CA ILE A 18 6.570 -5.536 -8.997 1.00 1.41 C ATOM 248 C ILE A 18 7.671 -4.596 -8.484 1.00 1.34 C ATOM 249 O ILE A 18 7.498 -3.954 -7.448 1.00 1.25 O ATOM 250 CB ILE A 18 5.511 -4.720 -9.746 1.00 1.35 C ATOM 251 CG1 ILE A 18 4.361 -5.642 -10.158 1.00 1.44 C ATOM 252 CG2 ILE A 18 6.126 -4.088 -10.996 1.00 1.42 C ATOM 253 CD1 ILE A 18 3.226 -4.811 -10.761 1.00 1.39 C ATOM 0 H ILE A 18 5.320 -5.668 -7.313 1.00 1.40 H new ATOM 0 HA ILE A 18 7.006 -6.269 -9.676 1.00 1.41 H new ATOM 0 HB ILE A 18 5.138 -3.931 -9.093 1.00 1.35 H new ATOM 0 HG12 ILE A 18 4.712 -6.376 -10.883 1.00 1.44 H new ATOM 0 HG13 ILE A 18 3.999 -6.197 -9.293 1.00 1.44 H new ATOM 0 HG21 ILE A 18 5.367 -3.510 -11.523 1.00 1.42 H new ATOM 0 HG22 ILE A 18 6.946 -3.431 -10.706 1.00 1.42 H new ATOM 0 HG23 ILE A 18 6.504 -4.872 -11.652 1.00 1.42 H new ATOM 0 HD11 ILE A 18 2.408 -5.470 -11.054 1.00 1.39 H new ATOM 0 HD12 ILE A 18 2.868 -4.094 -10.022 1.00 1.39 H new ATOM 0 HD13 ILE A 18 3.592 -4.276 -11.637 1.00 1.39 H new ATOM 265 N PRO A 19 8.817 -4.497 -9.185 1.00 1.42 N ATOM 266 CA PRO A 19 9.913 -3.616 -8.742 1.00 1.41 C ATOM 267 C PRO A 19 9.662 -2.145 -9.050 1.00 1.34 C ATOM 268 O PRO A 19 8.924 -1.799 -9.972 1.00 1.33 O ATOM 269 CB PRO A 19 11.104 -4.142 -9.525 1.00 1.55 C ATOM 270 CG PRO A 19 10.551 -4.861 -10.750 1.00 1.63 C ATOM 271 CD PRO A 19 9.097 -5.234 -10.441 1.00 1.56 C ATOM 0 HA PRO A 19 10.045 -3.639 -7.660 1.00 1.41 H new ATOM 0 HB2 PRO A 19 11.761 -3.325 -9.822 1.00 1.55 H new ATOM 0 HB3 PRO A 19 11.697 -4.822 -8.914 1.00 1.55 H new ATOM 0 HG2 PRO A 19 10.605 -4.219 -11.629 1.00 1.63 H new ATOM 0 HG3 PRO A 19 11.138 -5.753 -10.970 1.00 1.63 H new ATOM 0 HD2 PRO A 19 8.425 -4.931 -11.244 1.00 1.56 H new ATOM 0 HD3 PRO A 19 8.976 -6.310 -10.312 1.00 1.56 H new ATOM 279 N LEU A 20 10.284 -1.289 -8.250 1.00 1.32 N ATOM 280 CA LEU A 20 10.133 0.154 -8.414 1.00 1.31 C ATOM 281 C LEU A 20 11.038 0.679 -9.525 1.00 1.40 C ATOM 282 O LEU A 20 10.632 1.510 -10.337 1.00 1.43 O ATOM 283 CB LEU A 20 10.478 0.875 -7.110 1.00 1.31 C ATOM 284 CG LEU A 20 9.578 0.359 -5.986 1.00 1.26 C ATOM 285 CD1 LEU A 20 10.021 0.973 -4.656 1.00 1.32 C ATOM 286 CD2 LEU A 20 8.127 0.755 -6.271 1.00 1.19 C ATOM 0 H LEU A 20 10.896 -1.566 -7.483 1.00 1.32 H new ATOM 0 HA LEU A 20 9.094 0.349 -8.681 1.00 1.31 H new ATOM 0 HB2 LEU A 20 11.525 0.709 -6.857 1.00 1.31 H new ATOM 0 HB3 LEU A 20 10.346 1.950 -7.231 1.00 1.31 H new ATOM 0 HG LEU A 20 9.654 -0.727 -5.929 1.00 1.26 H new ATOM 0 HD11 LEU A 20 9.380 0.606 -3.854 1.00 1.32 H new ATOM 0 HD12 LEU A 20 11.054 0.692 -4.452 1.00 1.32 H new ATOM 0 HD13 LEU A 20 9.945 2.059 -4.713 1.00 1.32 H new ATOM 0 HD21 LEU A 20 7.485 0.387 -5.470 1.00 1.19 H new ATOM 0 HD22 LEU A 20 8.051 1.841 -6.328 1.00 1.19 H new ATOM 0 HD23 LEU A 20 7.810 0.319 -7.219 1.00 1.19 H new ATOM 298 N GLN A 21 12.274 0.193 -9.541 1.00 1.48 N ATOM 299 CA GLN A 21 13.245 0.625 -10.548 1.00 1.59 C ATOM 300 C GLN A 21 12.729 0.364 -11.960 1.00 1.61 C ATOM 301 O GLN A 21 13.065 1.084 -12.900 1.00 1.69 O ATOM 302 CB GLN A 21 14.574 -0.108 -10.358 1.00 1.68 C ATOM 303 CG GLN A 21 15.669 0.605 -11.152 1.00 1.78 C ATOM 304 CD GLN A 21 17.036 0.183 -10.625 1.00 1.91 C ATOM 305 OE1 GLN A 21 17.193 -0.090 -9.435 1.00 2.31 O ATOM 306 NE2 GLN A 21 18.047 0.112 -11.448 1.00 2.28 N ATOM 0 H GLN A 21 12.628 -0.494 -8.876 1.00 1.48 H new ATOM 0 HA GLN A 21 13.395 1.697 -10.419 1.00 1.59 H new ATOM 0 HB2 GLN A 21 14.837 -0.137 -9.301 1.00 1.68 H new ATOM 0 HB3 GLN A 21 14.482 -1.141 -10.692 1.00 1.68 H new ATOM 0 HG2 GLN A 21 15.584 0.359 -12.211 1.00 1.78 H new ATOM 0 HG3 GLN A 21 15.551 1.685 -11.065 1.00 1.78 H new ATOM 0 HE21 GLN A 21 17.919 0.338 -12.434 1.00 2.28 H new ATOM 0 HE22 GLN A 21 18.965 -0.169 -11.105 1.00 2.28 H new ATOM 315 N ARG A 22 11.910 -0.672 -12.098 1.00 1.58 N ATOM 316 CA ARG A 22 11.354 -1.017 -13.403 1.00 1.64 C ATOM 317 C ARG A 22 10.019 -0.304 -13.647 1.00 1.57 C ATOM 318 O ARG A 22 9.523 -0.275 -14.771 1.00 1.65 O ATOM 319 CB ARG A 22 11.132 -2.527 -13.496 1.00 1.67 C ATOM 320 CG ARG A 22 11.231 -2.968 -14.959 1.00 1.81 C ATOM 321 CD ARG A 22 10.464 -4.278 -15.150 1.00 2.19 C ATOM 322 NE ARG A 22 11.076 -5.355 -14.369 1.00 2.69 N ATOM 323 CZ ARG A 22 10.558 -6.590 -14.330 1.00 3.31 C ATOM 324 NH1 ARG A 22 9.470 -6.893 -14.998 1.00 3.61 N ATOM 325 NH2 ARG A 22 11.146 -7.510 -13.614 1.00 4.07 N ATOM 0 H ARG A 22 11.618 -1.281 -11.334 1.00 1.58 H new ATOM 0 HA ARG A 22 12.068 -0.695 -14.161 1.00 1.64 H new ATOM 0 HB2 ARG A 22 11.875 -3.052 -12.896 1.00 1.67 H new ATOM 0 HB3 ARG A 22 10.154 -2.787 -13.092 1.00 1.67 H new ATOM 0 HG2 ARG A 22 10.822 -2.196 -15.611 1.00 1.81 H new ATOM 0 HG3 ARG A 22 12.276 -3.102 -15.240 1.00 1.81 H new ATOM 0 HD2 ARG A 22 9.426 -4.145 -14.845 1.00 2.19 H new ATOM 0 HD3 ARG A 22 10.454 -4.548 -16.206 1.00 2.19 H new ATOM 0 HE ARG A 22 11.924 -5.159 -13.837 1.00 2.69 H new ATOM 0 HH11 ARG A 22 9.002 -6.182 -15.560 1.00 3.61 H new ATOM 0 HH12 ARG A 22 9.092 -7.839 -14.955 1.00 3.61 H new ATOM 0 HH21 ARG A 22 11.992 -7.286 -13.091 1.00 4.07 H new ATOM 0 HH22 ARG A 22 10.759 -8.453 -13.578 1.00 4.07 H new ATOM 339 N LEU A 23 9.438 0.265 -12.588 1.00 1.46 N ATOM 340 CA LEU A 23 8.158 0.962 -12.719 1.00 1.41 C ATOM 341 C LEU A 23 8.310 2.243 -13.532 1.00 1.51 C ATOM 342 O LEU A 23 9.336 2.920 -13.474 1.00 1.58 O ATOM 343 CB LEU A 23 7.599 1.316 -11.337 1.00 1.30 C ATOM 344 CG LEU A 23 6.601 0.243 -10.894 1.00 1.21 C ATOM 345 CD1 LEU A 23 6.250 0.449 -9.414 1.00 1.12 C ATOM 346 CD2 LEU A 23 5.329 0.347 -11.742 1.00 1.22 C ATOM 0 H LEU A 23 9.826 0.258 -11.645 1.00 1.46 H new ATOM 0 HA LEU A 23 7.471 0.292 -13.235 1.00 1.41 H new ATOM 0 HB2 LEU A 23 8.411 1.392 -10.614 1.00 1.30 H new ATOM 0 HB3 LEU A 23 7.110 2.290 -11.370 1.00 1.30 H new ATOM 0 HG LEU A 23 7.045 -0.743 -11.027 1.00 1.21 H new ATOM 0 HD11 LEU A 23 5.539 -0.315 -9.099 1.00 1.12 H new ATOM 0 HD12 LEU A 23 7.155 0.373 -8.811 1.00 1.12 H new ATOM 0 HD13 LEU A 23 5.806 1.435 -9.279 1.00 1.12 H new ATOM 0 HD21 LEU A 23 4.618 -0.417 -11.427 1.00 1.22 H new ATOM 0 HD22 LEU A 23 4.884 1.333 -11.611 1.00 1.22 H new ATOM 0 HD23 LEU A 23 5.579 0.199 -12.793 1.00 1.22 H new ATOM 358 N GLU A 24 7.262 2.566 -14.283 1.00 1.55 N ATOM 359 CA GLU A 24 7.261 3.772 -15.105 1.00 1.66 C ATOM 360 C GLU A 24 6.143 4.712 -14.659 1.00 1.63 C ATOM 361 O GLU A 24 6.329 5.926 -14.575 1.00 1.71 O ATOM 362 CB GLU A 24 7.056 3.418 -16.579 1.00 1.79 C ATOM 363 CG GLU A 24 7.733 4.473 -17.458 1.00 2.10 C ATOM 364 CD GLU A 24 6.970 4.609 -18.770 1.00 2.48 C ATOM 365 OE1 GLU A 24 6.642 3.587 -19.351 1.00 2.89 O ATOM 366 OE2 GLU A 24 6.725 5.733 -19.177 1.00 3.03 O ATOM 0 H GLU A 24 6.407 2.013 -14.340 1.00 1.55 H new ATOM 0 HA GLU A 24 8.226 4.265 -14.984 1.00 1.66 H new ATOM 0 HB2 GLU A 24 7.473 2.433 -16.789 1.00 1.79 H new ATOM 0 HB3 GLU A 24 5.991 3.368 -16.807 1.00 1.79 H new ATOM 0 HG2 GLU A 24 7.759 5.431 -16.939 1.00 2.10 H new ATOM 0 HG3 GLU A 24 8.767 4.189 -17.654 1.00 2.10 H new ATOM 373 N SER A 25 4.979 4.132 -14.369 1.00 1.54 N ATOM 374 CA SER A 25 3.828 4.918 -13.928 1.00 1.52 C ATOM 375 C SER A 25 2.635 4.000 -13.675 1.00 1.41 C ATOM 376 O SER A 25 2.493 2.959 -14.317 1.00 1.40 O ATOM 377 CB SER A 25 3.443 5.955 -14.983 1.00 1.67 C ATOM 378 OG SER A 25 2.242 6.605 -14.588 1.00 2.07 O ATOM 0 H SER A 25 4.809 3.128 -14.431 1.00 1.54 H new ATOM 0 HA SER A 25 4.102 5.432 -13.007 1.00 1.52 H new ATOM 0 HB2 SER A 25 4.243 6.685 -15.100 1.00 1.67 H new ATOM 0 HB3 SER A 25 3.307 5.473 -15.951 1.00 1.67 H new ATOM 0 HG SER A 25 1.994 7.272 -15.262 1.00 2.07 H new ATOM 384 N TYR A 26 1.779 4.392 -12.732 1.00 1.39 N ATOM 385 CA TYR A 26 0.605 3.582 -12.411 1.00 1.30 C ATOM 386 C TYR A 26 -0.681 4.299 -12.837 1.00 1.36 C ATOM 387 O TYR A 26 -0.718 5.525 -12.948 1.00 1.44 O ATOM 388 CB TYR A 26 0.577 3.246 -10.903 1.00 1.15 C ATOM 389 CG TYR A 26 0.122 4.434 -10.072 1.00 1.13 C ATOM 390 CD1 TYR A 26 1.015 5.471 -9.780 1.00 1.74 C ATOM 391 CD2 TYR A 26 -1.193 4.487 -9.591 1.00 1.57 C ATOM 392 CE1 TYR A 26 0.596 6.560 -9.009 1.00 1.73 C ATOM 393 CE2 TYR A 26 -1.612 5.577 -8.821 1.00 1.62 C ATOM 394 CZ TYR A 26 -0.719 6.613 -8.529 1.00 1.19 C ATOM 395 OH TYR A 26 -1.133 7.688 -7.769 1.00 1.28 O ATOM 0 H TYR A 26 1.873 5.249 -12.186 1.00 1.39 H new ATOM 0 HA TYR A 26 0.668 2.647 -12.967 1.00 1.30 H new ATOM 0 HB2 TYR A 26 -0.092 2.403 -10.730 1.00 1.15 H new ATOM 0 HB3 TYR A 26 1.571 2.935 -10.581 1.00 1.15 H new ATOM 0 HD1 TYR A 26 2.029 5.430 -10.150 1.00 1.74 H new ATOM 0 HD2 TYR A 26 -1.883 3.687 -9.815 1.00 1.57 H new ATOM 0 HE1 TYR A 26 1.286 7.360 -8.784 1.00 1.73 H new ATOM 0 HE2 TYR A 26 -2.626 5.619 -8.452 1.00 1.62 H new ATOM 0 HH TYR A 26 -1.184 7.422 -6.827 1.00 1.28 H new ATOM 405 N ARG A 27 -1.729 3.517 -13.071 1.00 1.34 N ATOM 406 CA ARG A 27 -3.012 4.079 -13.484 1.00 1.42 C ATOM 407 C ARG A 27 -4.132 3.565 -12.588 1.00 1.32 C ATOM 408 O ARG A 27 -4.607 2.439 -12.746 1.00 1.29 O ATOM 409 CB ARG A 27 -3.321 3.701 -14.934 1.00 1.57 C ATOM 410 CG ARG A 27 -2.616 4.677 -15.878 1.00 1.91 C ATOM 411 CD ARG A 27 -3.443 5.958 -15.999 1.00 2.15 C ATOM 412 NE ARG A 27 -2.604 7.077 -16.433 1.00 2.51 N ATOM 413 CZ ARG A 27 -3.120 8.270 -16.760 1.00 2.96 C ATOM 414 NH1 ARG A 27 -4.412 8.491 -16.706 1.00 3.26 N ATOM 415 NH2 ARG A 27 -2.322 9.231 -17.139 1.00 3.60 N ATOM 0 H ARG A 27 -1.718 2.501 -12.983 1.00 1.34 H new ATOM 0 HA ARG A 27 -2.947 5.164 -13.398 1.00 1.42 H new ATOM 0 HB2 ARG A 27 -2.990 2.682 -15.134 1.00 1.57 H new ATOM 0 HB3 ARG A 27 -4.397 3.726 -15.106 1.00 1.57 H new ATOM 0 HG2 ARG A 27 -1.620 4.909 -15.501 1.00 1.91 H new ATOM 0 HG3 ARG A 27 -2.487 4.221 -16.860 1.00 1.91 H new ATOM 0 HD2 ARG A 27 -4.254 5.807 -16.712 1.00 2.15 H new ATOM 0 HD3 ARG A 27 -3.902 6.192 -15.039 1.00 2.15 H new ATOM 0 HE ARG A 27 -1.594 6.944 -16.488 1.00 2.51 H new ATOM 0 HH11 ARG A 27 -5.045 7.747 -16.411 1.00 3.26 H new ATOM 0 HH12 ARG A 27 -4.784 9.406 -16.959 1.00 3.26 H new ATOM 0 HH21 ARG A 27 -1.316 9.070 -17.184 1.00 3.60 H new ATOM 0 HH22 ARG A 27 -2.705 10.143 -17.390 1.00 3.60 H new ATOM 429 N ARG A 28 -4.552 4.403 -11.643 1.00 1.31 N ATOM 430 CA ARG A 28 -5.621 4.023 -10.723 1.00 1.25 C ATOM 431 C ARG A 28 -6.978 4.135 -11.410 1.00 1.35 C ATOM 432 O ARG A 28 -7.190 4.997 -12.263 1.00 1.48 O ATOM 433 CB ARG A 28 -5.610 4.923 -9.486 1.00 1.26 C ATOM 434 CG ARG A 28 -6.601 4.387 -8.449 1.00 1.25 C ATOM 435 CD ARG A 28 -6.768 5.413 -7.325 1.00 1.52 C ATOM 436 NE ARG A 28 -5.716 5.252 -6.318 1.00 1.69 N ATOM 437 CZ ARG A 28 -5.648 6.031 -5.229 1.00 2.01 C ATOM 438 NH1 ARG A 28 -6.529 6.979 -5.014 1.00 2.51 N ATOM 439 NH2 ARG A 28 -4.688 5.842 -4.365 1.00 2.49 N ATOM 0 H ARG A 28 -4.174 5.339 -11.495 1.00 1.31 H new ATOM 0 HA ARG A 28 -5.452 2.990 -10.419 1.00 1.25 H new ATOM 0 HB2 ARG A 28 -4.607 4.960 -9.060 1.00 1.26 H new ATOM 0 HB3 ARG A 28 -5.876 5.943 -9.764 1.00 1.26 H new ATOM 0 HG2 ARG A 28 -7.564 4.187 -8.920 1.00 1.25 H new ATOM 0 HG3 ARG A 28 -6.243 3.441 -8.042 1.00 1.25 H new ATOM 0 HD2 ARG A 28 -6.732 6.421 -7.738 1.00 1.52 H new ATOM 0 HD3 ARG A 28 -7.746 5.294 -6.859 1.00 1.52 H new ATOM 0 HE ARG A 28 -5.013 4.524 -6.450 1.00 1.69 H new ATOM 0 HH11 ARG A 28 -7.284 7.135 -5.682 1.00 2.51 H new ATOM 0 HH12 ARG A 28 -6.459 7.560 -4.179 1.00 2.51 H new ATOM 0 HH21 ARG A 28 -3.998 5.107 -4.522 1.00 2.49 H new ATOM 0 HH22 ARG A 28 -4.627 6.429 -3.533 1.00 2.49 H new ATOM 453 N ILE A 29 -7.891 3.250 -11.026 1.00 1.33 N ATOM 454 CA ILE A 29 -9.230 3.250 -11.607 1.00 1.45 C ATOM 455 C ILE A 29 -10.271 3.568 -10.539 1.00 1.43 C ATOM 456 O ILE A 29 -10.272 2.984 -9.456 1.00 1.36 O ATOM 457 CB ILE A 29 -9.553 1.887 -12.218 1.00 1.51 C ATOM 458 CG1 ILE A 29 -8.417 1.454 -13.151 1.00 1.57 C ATOM 459 CG2 ILE A 29 -10.851 1.984 -13.016 1.00 1.67 C ATOM 460 CD1 ILE A 29 -8.656 0.015 -13.618 1.00 1.70 C ATOM 0 H ILE A 29 -7.732 2.529 -10.322 1.00 1.33 H new ATOM 0 HA ILE A 29 -9.256 4.012 -12.386 1.00 1.45 H new ATOM 0 HB ILE A 29 -9.665 1.153 -11.420 1.00 1.51 H new ATOM 0 HG12 ILE A 29 -8.364 2.122 -14.011 1.00 1.57 H new ATOM 0 HG13 ILE A 29 -7.460 1.525 -12.633 1.00 1.57 H new ATOM 0 HG21 ILE A 29 -11.083 1.013 -13.453 1.00 1.67 H new ATOM 0 HG22 ILE A 29 -11.663 2.288 -12.355 1.00 1.67 H new ATOM 0 HG23 ILE A 29 -10.735 2.721 -13.811 1.00 1.67 H new ATOM 0 HD11 ILE A 29 -7.847 -0.291 -14.281 1.00 1.70 H new ATOM 0 HD12 ILE A 29 -8.687 -0.648 -12.753 1.00 1.70 H new ATOM 0 HD13 ILE A 29 -9.604 -0.041 -14.152 1.00 1.70 H new ATOM 472 N THR A 30 -11.160 4.502 -10.863 1.00 1.59 N ATOM 473 CA THR A 30 -12.216 4.901 -9.932 1.00 1.64 C ATOM 474 C THR A 30 -13.075 6.007 -10.544 1.00 1.87 C ATOM 475 O THR A 30 -13.488 6.945 -9.862 1.00 2.31 O ATOM 476 CB THR A 30 -11.614 5.404 -8.615 1.00 1.74 C ATOM 477 OG1 THR A 30 -12.653 5.879 -7.771 1.00 2.30 O ATOM 478 CG2 THR A 30 -10.625 6.535 -8.901 1.00 2.22 C ATOM 0 H THR A 30 -11.173 4.995 -11.756 1.00 1.59 H new ATOM 0 HA THR A 30 -12.836 4.027 -9.733 1.00 1.64 H new ATOM 0 HB THR A 30 -11.090 4.586 -8.120 1.00 1.74 H new ATOM 0 HG1 THR A 30 -13.106 6.634 -8.202 1.00 2.30 H new ATOM 0 HG21 THR A 30 -10.198 6.891 -7.963 1.00 2.22 H new ATOM 0 HG22 THR A 30 -9.827 6.166 -9.546 1.00 2.22 H new ATOM 0 HG23 THR A 30 -11.144 7.355 -9.398 1.00 2.22 H new ATOM 486 N SER A 31 -13.338 5.887 -11.842 1.00 2.05 N ATOM 487 CA SER A 31 -14.144 6.879 -12.541 1.00 2.29 C ATOM 488 C SER A 31 -15.629 6.628 -12.304 1.00 2.24 C ATOM 489 O SER A 31 -16.357 7.505 -11.840 1.00 2.70 O ATOM 490 CB SER A 31 -13.865 6.836 -14.043 1.00 3.07 C ATOM 491 OG SER A 31 -14.364 8.021 -14.648 1.00 3.47 O ATOM 0 H SER A 31 -13.007 5.119 -12.426 1.00 2.05 H new ATOM 0 HA SER A 31 -13.876 7.861 -12.150 1.00 2.29 H new ATOM 0 HB2 SER A 31 -12.794 6.746 -14.223 1.00 3.07 H new ATOM 0 HB3 SER A 31 -14.338 5.960 -14.487 1.00 3.07 H new ATOM 0 HG SER A 31 -14.185 7.997 -15.611 1.00 3.47 H new ATOM 497 N GLY A 32 -16.070 5.418 -12.635 1.00 2.23 N ATOM 498 CA GLY A 32 -17.474 5.055 -12.460 1.00 2.54 C ATOM 499 C GLY A 32 -17.923 4.066 -13.535 1.00 2.44 C ATOM 500 O GLY A 32 -18.870 3.305 -13.336 1.00 2.68 O ATOM 0 H GLY A 32 -15.483 4.679 -13.022 1.00 2.23 H new ATOM 0 HA2 GLY A 32 -17.619 4.615 -11.473 1.00 2.54 H new ATOM 0 HA3 GLY A 32 -18.093 5.951 -12.504 1.00 2.54 H new ATOM 504 N LYS A 33 -17.237 4.086 -14.677 1.00 2.37 N ATOM 505 CA LYS A 33 -17.582 3.186 -15.774 1.00 2.49 C ATOM 506 C LYS A 33 -17.240 1.741 -15.415 1.00 2.30 C ATOM 507 O LYS A 33 -17.877 0.803 -15.893 1.00 2.48 O ATOM 508 CB LYS A 33 -16.826 3.576 -17.047 1.00 2.87 C ATOM 509 CG LYS A 33 -15.325 3.639 -16.757 1.00 3.62 C ATOM 510 CD LYS A 33 -14.547 3.648 -18.075 1.00 4.07 C ATOM 511 CE LYS A 33 -14.248 5.092 -18.483 1.00 4.74 C ATOM 512 NZ LYS A 33 -13.410 5.096 -19.715 1.00 5.35 N ATOM 0 H LYS A 33 -16.450 4.707 -14.865 1.00 2.37 H new ATOM 0 HA LYS A 33 -18.655 3.270 -15.948 1.00 2.49 H new ATOM 0 HB2 LYS A 33 -17.024 2.850 -17.836 1.00 2.87 H new ATOM 0 HB3 LYS A 33 -17.177 4.543 -17.408 1.00 2.87 H new ATOM 0 HG2 LYS A 33 -15.093 4.534 -16.180 1.00 3.62 H new ATOM 0 HG3 LYS A 33 -15.025 2.783 -16.152 1.00 3.62 H new ATOM 0 HD2 LYS A 33 -13.617 3.091 -17.964 1.00 4.07 H new ATOM 0 HD3 LYS A 33 -15.125 3.151 -18.854 1.00 4.07 H new ATOM 0 HE2 LYS A 33 -15.178 5.631 -18.661 1.00 4.74 H new ATOM 0 HE3 LYS A 33 -13.730 5.609 -17.676 1.00 4.74 H new ATOM 0 HZ1 LYS A 33 -13.206 6.077 -19.993 1.00 5.35 H new ATOM 0 HZ2 LYS A 33 -12.517 4.596 -19.529 1.00 5.35 H new ATOM 0 HZ3 LYS A 33 -13.921 4.617 -20.484 1.00 5.35 H new ATOM 526 N CYS A 34 -16.228 1.569 -14.566 1.00 2.10 N ATOM 527 CA CYS A 34 -15.818 0.229 -14.155 1.00 1.97 C ATOM 528 C CYS A 34 -16.739 -0.292 -13.046 1.00 2.00 C ATOM 529 O CYS A 34 -17.384 0.495 -12.352 1.00 2.06 O ATOM 530 CB CYS A 34 -14.375 0.237 -13.641 1.00 1.79 C ATOM 531 SG CYS A 34 -13.232 -0.036 -15.020 1.00 1.82 S ATOM 0 H CYS A 34 -15.685 2.328 -14.155 1.00 2.10 H new ATOM 0 HA CYS A 34 -15.886 -0.424 -15.025 1.00 1.97 H new ATOM 0 HB2 CYS A 34 -14.156 1.190 -13.158 1.00 1.79 H new ATOM 0 HB3 CYS A 34 -14.243 -0.540 -12.888 1.00 1.79 H new ATOM 0 HG CYS A 34 -12.166 -0.641 -14.587 1.00 1.82 H new ATOM 536 N PRO A 35 -16.815 -1.620 -12.862 1.00 2.03 N ATOM 537 CA PRO A 35 -17.673 -2.214 -11.820 1.00 2.12 C ATOM 538 C PRO A 35 -17.021 -2.200 -10.439 1.00 1.98 C ATOM 539 O PRO A 35 -17.704 -2.206 -9.415 1.00 2.08 O ATOM 540 CB PRO A 35 -17.850 -3.642 -12.321 1.00 2.27 C ATOM 541 CG PRO A 35 -16.662 -3.950 -13.225 1.00 2.22 C ATOM 542 CD PRO A 35 -16.061 -2.612 -13.666 1.00 2.06 C ATOM 0 HA PRO A 35 -18.605 -1.666 -11.683 1.00 2.12 H new ATOM 0 HB2 PRO A 35 -17.890 -4.341 -11.486 1.00 2.27 H new ATOM 0 HB3 PRO A 35 -18.787 -3.745 -12.868 1.00 2.27 H new ATOM 0 HG2 PRO A 35 -15.921 -4.547 -12.694 1.00 2.22 H new ATOM 0 HG3 PRO A 35 -16.979 -4.532 -14.090 1.00 2.22 H new ATOM 0 HD2 PRO A 35 -14.991 -2.565 -13.463 1.00 2.06 H new ATOM 0 HD3 PRO A 35 -16.190 -2.445 -14.735 1.00 2.06 H new ATOM 550 N GLN A 36 -15.691 -2.184 -10.423 1.00 1.80 N ATOM 551 CA GLN A 36 -14.955 -2.171 -9.161 1.00 1.69 C ATOM 552 C GLN A 36 -13.703 -1.306 -9.282 1.00 1.54 C ATOM 553 O GLN A 36 -13.126 -1.170 -10.361 1.00 1.55 O ATOM 554 CB GLN A 36 -14.546 -3.591 -8.762 1.00 1.77 C ATOM 555 CG GLN A 36 -13.754 -4.238 -9.902 1.00 1.97 C ATOM 556 CD GLN A 36 -12.274 -3.903 -9.745 1.00 2.66 C ATOM 557 OE1 GLN A 36 -11.693 -4.109 -8.680 1.00 3.13 O ATOM 558 NE2 GLN A 36 -11.623 -3.393 -10.755 1.00 3.28 N ATOM 0 H GLN A 36 -15.106 -2.180 -11.259 1.00 1.80 H new ATOM 0 HA GLN A 36 -15.610 -1.756 -8.395 1.00 1.69 H new ATOM 0 HB2 GLN A 36 -13.942 -3.565 -7.855 1.00 1.77 H new ATOM 0 HB3 GLN A 36 -15.432 -4.186 -8.538 1.00 1.77 H new ATOM 0 HG2 GLN A 36 -13.897 -5.319 -9.891 1.00 1.97 H new ATOM 0 HG3 GLN A 36 -14.120 -3.878 -10.864 1.00 1.97 H new ATOM 0 HE21 GLN A 36 -12.104 -3.222 -11.638 1.00 3.28 H new ATOM 0 HE22 GLN A 36 -10.633 -3.165 -10.661 1.00 3.28 H new ATOM 567 N LYS A 37 -13.288 -0.727 -8.159 1.00 1.47 N ATOM 568 CA LYS A 37 -12.101 0.124 -8.143 1.00 1.36 C ATOM 569 C LYS A 37 -10.838 -0.726 -8.028 1.00 1.24 C ATOM 570 O LYS A 37 -10.845 -1.792 -7.412 1.00 1.26 O ATOM 571 CB LYS A 37 -12.155 1.099 -6.965 1.00 1.41 C ATOM 572 CG LYS A 37 -12.357 0.321 -5.664 1.00 2.00 C ATOM 573 CD LYS A 37 -11.923 1.184 -4.478 1.00 2.27 C ATOM 574 CE LYS A 37 -12.783 0.847 -3.259 1.00 2.94 C ATOM 575 NZ LYS A 37 -14.091 1.553 -3.364 1.00 3.31 N ATOM 0 H LYS A 37 -13.751 -0.830 -7.256 1.00 1.47 H new ATOM 0 HA LYS A 37 -12.078 0.686 -9.077 1.00 1.36 H new ATOM 0 HB2 LYS A 37 -11.232 1.677 -6.915 1.00 1.41 H new ATOM 0 HB3 LYS A 37 -12.969 1.810 -7.105 1.00 1.41 H new ATOM 0 HG2 LYS A 37 -13.404 0.038 -5.557 1.00 2.00 H new ATOM 0 HG3 LYS A 37 -11.778 -0.602 -5.687 1.00 2.00 H new ATOM 0 HD2 LYS A 37 -10.871 1.009 -4.253 1.00 2.27 H new ATOM 0 HD3 LYS A 37 -12.025 2.240 -4.727 1.00 2.27 H new ATOM 0 HE2 LYS A 37 -12.942 -0.230 -3.199 1.00 2.94 H new ATOM 0 HE3 LYS A 37 -12.269 1.144 -2.345 1.00 2.94 H new ATOM 0 HZ1 LYS A 37 -14.784 1.096 -2.738 1.00 3.31 H new ATOM 0 HZ2 LYS A 37 -13.973 2.547 -3.082 1.00 3.31 H new ATOM 0 HZ3 LYS A 37 -14.431 1.510 -4.346 1.00 3.31 H new ATOM 589 N ALA A 38 -9.755 -0.240 -8.626 1.00 1.19 N ATOM 590 CA ALA A 38 -8.485 -0.961 -8.585 1.00 1.12 C ATOM 591 C ALA A 38 -7.353 -0.075 -9.097 1.00 1.08 C ATOM 592 O ALA A 38 -7.560 1.093 -9.426 1.00 1.13 O ATOM 593 CB ALA A 38 -8.556 -2.223 -9.445 1.00 1.22 C ATOM 0 H ALA A 38 -9.729 0.641 -9.140 1.00 1.19 H new ATOM 0 HA ALA A 38 -8.290 -1.239 -7.549 1.00 1.12 H new ATOM 0 HB1 ALA A 38 -7.601 -2.747 -9.402 1.00 1.22 H new ATOM 0 HB2 ALA A 38 -9.345 -2.875 -9.070 1.00 1.22 H new ATOM 0 HB3 ALA A 38 -8.773 -1.948 -10.477 1.00 1.22 H new ATOM 599 N VAL A 39 -6.152 -0.644 -9.159 1.00 1.06 N ATOM 600 CA VAL A 39 -4.990 0.103 -9.633 1.00 1.05 C ATOM 601 C VAL A 39 -4.270 -0.670 -10.733 1.00 1.10 C ATOM 602 O VAL A 39 -4.395 -1.889 -10.845 1.00 1.14 O ATOM 603 CB VAL A 39 -4.009 0.365 -8.483 1.00 0.95 C ATOM 604 CG1 VAL A 39 -2.852 1.244 -8.969 1.00 0.89 C ATOM 605 CG2 VAL A 39 -4.735 1.083 -7.347 1.00 0.98 C ATOM 0 H VAL A 39 -5.959 -1.609 -8.890 1.00 1.06 H new ATOM 0 HA VAL A 39 -5.345 1.054 -10.029 1.00 1.05 H new ATOM 0 HB VAL A 39 -3.616 -0.589 -8.130 1.00 0.95 H new ATOM 0 HG11 VAL A 39 -2.161 1.424 -8.145 1.00 0.89 H new ATOM 0 HG12 VAL A 39 -2.327 0.739 -9.779 1.00 0.89 H new ATOM 0 HG13 VAL A 39 -3.244 2.195 -9.329 1.00 0.89 H new ATOM 0 HG21 VAL A 39 -4.038 1.269 -6.530 1.00 0.98 H new ATOM 0 HG22 VAL A 39 -5.130 2.032 -7.710 1.00 0.98 H new ATOM 0 HG23 VAL A 39 -5.556 0.461 -6.989 1.00 0.98 H new ATOM 615 N ILE A 40 -3.502 0.062 -11.530 1.00 1.16 N ATOM 616 CA ILE A 40 -2.739 -0.545 -12.615 1.00 1.25 C ATOM 617 C ILE A 40 -1.299 -0.052 -12.562 1.00 1.21 C ATOM 618 O ILE A 40 -1.041 1.122 -12.304 1.00 1.20 O ATOM 619 CB ILE A 40 -3.341 -0.188 -13.976 1.00 1.40 C ATOM 620 CG1 ILE A 40 -4.837 -0.518 -13.976 1.00 1.45 C ATOM 621 CG2 ILE A 40 -2.641 -0.997 -15.070 1.00 1.53 C ATOM 622 CD1 ILE A 40 -5.471 -0.038 -15.285 1.00 1.73 C ATOM 0 H ILE A 40 -3.391 1.072 -11.447 1.00 1.16 H new ATOM 0 HA ILE A 40 -2.771 -1.628 -12.492 1.00 1.25 H new ATOM 0 HB ILE A 40 -3.204 0.877 -14.166 1.00 1.40 H new ATOM 0 HG12 ILE A 40 -4.982 -1.592 -13.863 1.00 1.45 H new ATOM 0 HG13 ILE A 40 -5.325 -0.039 -13.127 1.00 1.45 H new ATOM 0 HG21 ILE A 40 -3.069 -0.744 -16.040 1.00 1.53 H new ATOM 0 HG22 ILE A 40 -1.576 -0.763 -15.071 1.00 1.53 H new ATOM 0 HG23 ILE A 40 -2.778 -2.061 -14.880 1.00 1.53 H new ATOM 0 HD11 ILE A 40 -6.535 -0.274 -15.282 1.00 1.73 H new ATOM 0 HD12 ILE A 40 -5.339 1.040 -15.380 1.00 1.73 H new ATOM 0 HD13 ILE A 40 -4.991 -0.538 -16.126 1.00 1.73 H new ATOM 634 N PHE A 41 -0.360 -0.961 -12.797 1.00 1.24 N ATOM 635 CA PHE A 41 1.052 -0.596 -12.759 1.00 1.23 C ATOM 636 C PHE A 41 1.710 -0.818 -14.113 1.00 1.38 C ATOM 637 O PHE A 41 1.358 -1.737 -14.853 1.00 1.49 O ATOM 638 CB PHE A 41 1.790 -1.425 -11.706 1.00 1.17 C ATOM 639 CG PHE A 41 1.449 -0.901 -10.332 1.00 1.03 C ATOM 640 CD1 PHE A 41 1.678 0.444 -10.024 1.00 1.01 C ATOM 641 CD2 PHE A 41 0.904 -1.758 -9.369 1.00 0.96 C ATOM 642 CE1 PHE A 41 1.362 0.935 -8.753 1.00 0.93 C ATOM 643 CE2 PHE A 41 0.587 -1.267 -8.096 1.00 0.87 C ATOM 644 CZ PHE A 41 0.816 0.081 -7.788 1.00 0.85 C ATOM 0 H PHE A 41 -0.545 -1.941 -13.013 1.00 1.24 H new ATOM 0 HA PHE A 41 1.112 0.462 -12.502 1.00 1.23 H new ATOM 0 HB2 PHE A 41 1.507 -2.474 -11.788 1.00 1.17 H new ATOM 0 HB3 PHE A 41 2.866 -1.371 -11.872 1.00 1.17 H new ATOM 0 HD1 PHE A 41 2.099 1.104 -10.768 1.00 1.01 H new ATOM 0 HD2 PHE A 41 0.728 -2.797 -9.607 1.00 0.96 H new ATOM 0 HE1 PHE A 41 1.539 1.974 -8.516 1.00 0.93 H new ATOM 0 HE2 PHE A 41 0.166 -1.927 -7.352 1.00 0.87 H new ATOM 0 HZ PHE A 41 0.571 0.460 -6.807 1.00 0.85 H new ATOM 654 N LYS A 42 2.676 0.037 -14.418 1.00 1.40 N ATOM 655 CA LYS A 42 3.401 -0.059 -15.679 1.00 1.55 C ATOM 656 C LYS A 42 4.898 -0.076 -15.413 1.00 1.55 C ATOM 657 O LYS A 42 5.404 0.642 -14.552 1.00 1.50 O ATOM 658 CB LYS A 42 3.061 1.123 -16.589 1.00 1.64 C ATOM 659 CG LYS A 42 3.714 0.933 -17.961 1.00 2.00 C ATOM 660 CD LYS A 42 3.930 2.298 -18.617 1.00 2.06 C ATOM 661 CE LYS A 42 2.595 2.827 -19.148 1.00 2.75 C ATOM 662 NZ LYS A 42 2.810 4.144 -19.811 1.00 2.95 N ATOM 0 H LYS A 42 2.976 0.802 -13.813 1.00 1.40 H new ATOM 0 HA LYS A 42 3.105 -0.983 -16.176 1.00 1.55 H new ATOM 0 HB2 LYS A 42 1.980 1.208 -16.700 1.00 1.64 H new ATOM 0 HB3 LYS A 42 3.409 2.052 -16.137 1.00 1.64 H new ATOM 0 HG2 LYS A 42 4.667 0.415 -17.853 1.00 2.00 H new ATOM 0 HG3 LYS A 42 3.082 0.310 -18.593 1.00 2.00 H new ATOM 0 HD2 LYS A 42 4.349 2.998 -17.894 1.00 2.06 H new ATOM 0 HD3 LYS A 42 4.649 2.212 -19.432 1.00 2.06 H new ATOM 0 HE2 LYS A 42 2.166 2.117 -19.856 1.00 2.75 H new ATOM 0 HE3 LYS A 42 1.882 2.932 -18.330 1.00 2.75 H new ATOM 0 HZ1 LYS A 42 1.903 4.503 -20.172 1.00 2.95 H new ATOM 0 HZ2 LYS A 42 3.201 4.819 -19.123 1.00 2.95 H new ATOM 0 HZ3 LYS A 42 3.476 4.030 -20.601 1.00 2.95 H new ATOM 676 N THR A 43 5.597 -0.910 -16.166 1.00 1.64 N ATOM 677 CA THR A 43 7.043 -1.028 -16.014 1.00 1.67 C ATOM 678 C THR A 43 7.749 -0.302 -17.159 1.00 1.80 C ATOM 679 O THR A 43 7.130 0.465 -17.896 1.00 1.84 O ATOM 680 CB THR A 43 7.462 -2.504 -16.009 1.00 1.74 C ATOM 681 OG1 THR A 43 7.279 -3.051 -17.308 1.00 1.89 O ATOM 682 CG2 THR A 43 6.611 -3.281 -15.003 1.00 1.67 C ATOM 0 H THR A 43 5.193 -1.512 -16.884 1.00 1.64 H new ATOM 0 HA THR A 43 7.329 -0.575 -15.065 1.00 1.67 H new ATOM 0 HB THR A 43 8.512 -2.580 -15.725 1.00 1.74 H new ATOM 0 HG1 THR A 43 7.548 -3.993 -17.307 1.00 1.89 H new ATOM 0 HG21 THR A 43 6.913 -4.328 -15.004 1.00 1.67 H new ATOM 0 HG22 THR A 43 6.753 -2.863 -14.006 1.00 1.67 H new ATOM 0 HG23 THR A 43 5.560 -3.206 -15.281 1.00 1.67 H new ATOM 690 N LYS A 44 9.049 -0.553 -17.306 1.00 1.88 N ATOM 691 CA LYS A 44 9.820 0.084 -18.370 1.00 2.01 C ATOM 692 C LYS A 44 9.957 -0.853 -19.570 1.00 2.17 C ATOM 693 O LYS A 44 10.934 -0.788 -20.316 1.00 2.32 O ATOM 694 CB LYS A 44 11.217 0.457 -17.869 1.00 2.03 C ATOM 695 CG LYS A 44 11.805 1.553 -18.761 1.00 2.23 C ATOM 696 CD LYS A 44 13.217 1.897 -18.284 1.00 2.47 C ATOM 697 CE LYS A 44 13.891 2.817 -19.304 1.00 2.77 C ATOM 698 NZ LYS A 44 14.683 1.999 -20.264 1.00 3.19 N ATOM 0 H LYS A 44 9.584 -1.185 -16.710 1.00 1.88 H new ATOM 0 HA LYS A 44 9.289 0.986 -18.674 1.00 2.01 H new ATOM 0 HB2 LYS A 44 11.164 0.803 -16.837 1.00 2.03 H new ATOM 0 HB3 LYS A 44 11.864 -0.420 -17.878 1.00 2.03 H new ATOM 0 HG2 LYS A 44 11.832 1.217 -19.798 1.00 2.23 H new ATOM 0 HG3 LYS A 44 11.173 2.440 -18.729 1.00 2.23 H new ATOM 0 HD2 LYS A 44 13.174 2.385 -17.310 1.00 2.47 H new ATOM 0 HD3 LYS A 44 13.802 0.986 -18.158 1.00 2.47 H new ATOM 0 HE2 LYS A 44 13.139 3.398 -19.839 1.00 2.77 H new ATOM 0 HE3 LYS A 44 14.540 3.529 -18.794 1.00 2.77 H new ATOM 0 HZ1 LYS A 44 15.141 2.624 -20.957 1.00 3.19 H new ATOM 0 HZ2 LYS A 44 15.410 1.464 -19.747 1.00 3.19 H new ATOM 0 HZ3 LYS A 44 14.052 1.337 -20.759 1.00 3.19 H new ATOM 712 N LEU A 45 8.964 -1.724 -19.751 1.00 2.17 N ATOM 713 CA LEU A 45 8.983 -2.668 -20.863 1.00 2.34 C ATOM 714 C LEU A 45 7.735 -2.509 -21.737 1.00 2.39 C ATOM 715 O LEU A 45 7.369 -3.419 -22.480 1.00 2.52 O ATOM 716 CB LEU A 45 9.037 -4.100 -20.330 1.00 2.37 C ATOM 717 CG LEU A 45 10.491 -4.573 -20.268 1.00 2.46 C ATOM 718 CD1 LEU A 45 10.663 -5.550 -19.104 1.00 2.44 C ATOM 719 CD2 LEU A 45 10.853 -5.276 -21.579 1.00 2.68 C ATOM 0 H LEU A 45 8.145 -1.794 -19.147 1.00 2.17 H new ATOM 0 HA LEU A 45 9.867 -2.461 -21.466 1.00 2.34 H new ATOM 0 HB2 LEU A 45 8.587 -4.146 -19.338 1.00 2.37 H new ATOM 0 HB3 LEU A 45 8.457 -4.760 -20.975 1.00 2.37 H new ATOM 0 HG LEU A 45 11.146 -3.714 -20.120 1.00 2.46 H new ATOM 0 HD11 LEU A 45 11.699 -5.886 -19.061 1.00 2.44 H new ATOM 0 HD12 LEU A 45 10.404 -5.052 -18.170 1.00 2.44 H new ATOM 0 HD13 LEU A 45 10.009 -6.409 -19.251 1.00 2.44 H new ATOM 0 HD21 LEU A 45 11.889 -5.614 -21.537 1.00 2.68 H new ATOM 0 HD22 LEU A 45 10.197 -6.134 -21.725 1.00 2.68 H new ATOM 0 HD23 LEU A 45 10.732 -4.581 -22.410 1.00 2.68 H new ATOM 731 N ALA A 46 7.087 -1.348 -21.644 1.00 2.31 N ATOM 732 CA ALA A 46 5.885 -1.090 -22.436 1.00 2.37 C ATOM 733 C ALA A 46 4.787 -2.097 -22.092 1.00 2.36 C ATOM 734 O ALA A 46 4.088 -2.604 -22.970 1.00 2.48 O ATOM 735 CB ALA A 46 6.201 -1.177 -23.932 1.00 2.57 C ATOM 0 H ALA A 46 7.370 -0.580 -21.036 1.00 2.31 H new ATOM 0 HA ALA A 46 5.535 -0.085 -22.199 1.00 2.37 H new ATOM 0 HB1 ALA A 46 5.296 -0.982 -24.507 1.00 2.57 H new ATOM 0 HB2 ALA A 46 6.959 -0.437 -24.187 1.00 2.57 H new ATOM 0 HB3 ALA A 46 6.573 -2.174 -24.168 1.00 2.57 H new ATOM 741 N LYS A 47 4.639 -2.376 -20.800 1.00 2.22 N ATOM 742 CA LYS A 47 3.619 -3.320 -20.348 1.00 2.20 C ATOM 743 C LYS A 47 2.893 -2.771 -19.124 1.00 2.02 C ATOM 744 O LYS A 47 3.389 -1.880 -18.435 1.00 1.89 O ATOM 745 CB LYS A 47 4.254 -4.669 -19.994 1.00 2.26 C ATOM 746 CG LYS A 47 3.329 -5.807 -20.432 1.00 2.67 C ATOM 747 CD LYS A 47 3.728 -6.281 -21.832 1.00 2.87 C ATOM 748 CE LYS A 47 3.066 -7.629 -22.124 1.00 3.20 C ATOM 749 NZ LYS A 47 3.930 -8.417 -23.047 1.00 3.49 N ATOM 0 H LYS A 47 5.204 -1.968 -20.055 1.00 2.22 H new ATOM 0 HA LYS A 47 2.906 -3.461 -21.160 1.00 2.20 H new ATOM 0 HB2 LYS A 47 5.222 -4.766 -20.485 1.00 2.26 H new ATOM 0 HB3 LYS A 47 4.434 -4.726 -18.920 1.00 2.26 H new ATOM 0 HG2 LYS A 47 3.393 -6.634 -19.725 1.00 2.67 H new ATOM 0 HG3 LYS A 47 2.293 -5.468 -20.433 1.00 2.67 H new ATOM 0 HD2 LYS A 47 3.423 -5.546 -22.577 1.00 2.87 H new ATOM 0 HD3 LYS A 47 4.812 -6.374 -21.901 1.00 2.87 H new ATOM 0 HE2 LYS A 47 2.911 -8.179 -21.196 1.00 3.20 H new ATOM 0 HE3 LYS A 47 2.084 -7.475 -22.571 1.00 3.20 H new ATOM 0 HZ1 LYS A 47 3.480 -9.333 -23.246 1.00 3.49 H new ATOM 0 HZ2 LYS A 47 4.056 -7.893 -23.936 1.00 3.49 H new ATOM 0 HZ3 LYS A 47 4.857 -8.575 -22.604 1.00 3.49 H new ATOM 763 N ASP A 48 1.710 -3.317 -18.862 1.00 2.03 N ATOM 764 CA ASP A 48 0.913 -2.880 -17.719 1.00 1.88 C ATOM 765 C ASP A 48 0.358 -4.083 -16.964 1.00 1.86 C ATOM 766 O ASP A 48 0.181 -5.162 -17.529 1.00 2.00 O ATOM 767 CB ASP A 48 -0.252 -2.002 -18.180 1.00 1.92 C ATOM 768 CG ASP A 48 0.277 -0.865 -19.048 1.00 1.98 C ATOM 769 OD1 ASP A 48 0.795 0.087 -18.489 1.00 2.28 O ATOM 770 OD2 ASP A 48 0.157 -0.965 -20.258 1.00 2.27 O ATOM 0 H ASP A 48 1.284 -4.057 -19.420 1.00 2.03 H new ATOM 0 HA ASP A 48 1.562 -2.304 -17.059 1.00 1.88 H new ATOM 0 HB2 ASP A 48 -0.970 -2.599 -18.743 1.00 1.92 H new ATOM 0 HB3 ASP A 48 -0.780 -1.598 -17.316 1.00 1.92 H new ATOM 775 N ILE A 49 0.084 -3.882 -15.678 1.00 1.70 N ATOM 776 CA ILE A 49 -0.455 -4.954 -14.846 1.00 1.69 C ATOM 777 C ILE A 49 -1.487 -4.399 -13.871 1.00 1.56 C ATOM 778 O ILE A 49 -1.510 -3.203 -13.582 1.00 1.46 O ATOM 779 CB ILE A 49 0.666 -5.635 -14.056 1.00 1.66 C ATOM 780 CG1 ILE A 49 1.774 -6.074 -15.018 1.00 1.80 C ATOM 781 CG2 ILE A 49 0.112 -6.861 -13.325 1.00 1.71 C ATOM 782 CD1 ILE A 49 2.950 -6.639 -14.220 1.00 2.11 C ATOM 0 H ILE A 49 0.224 -2.996 -15.193 1.00 1.70 H new ATOM 0 HA ILE A 49 -0.929 -5.685 -15.501 1.00 1.69 H new ATOM 0 HB ILE A 49 1.071 -4.933 -13.327 1.00 1.66 H new ATOM 0 HG12 ILE A 49 1.394 -6.827 -15.708 1.00 1.80 H new ATOM 0 HG13 ILE A 49 2.103 -5.227 -15.621 1.00 1.80 H new ATOM 0 HG21 ILE A 49 0.913 -7.343 -12.764 1.00 1.71 H new ATOM 0 HG22 ILE A 49 -0.676 -6.550 -12.639 1.00 1.71 H new ATOM 0 HG23 ILE A 49 -0.296 -7.564 -14.051 1.00 1.71 H new ATOM 0 HD11 ILE A 49 3.738 -6.951 -14.905 1.00 2.11 H new ATOM 0 HD12 ILE A 49 3.336 -5.872 -13.548 1.00 2.11 H new ATOM 0 HD13 ILE A 49 2.615 -7.497 -13.637 1.00 2.11 H new ATOM 794 N CYS A 50 -2.341 -5.284 -13.366 1.00 1.60 N ATOM 795 CA CYS A 50 -3.374 -4.876 -12.419 1.00 1.51 C ATOM 796 C CYS A 50 -2.904 -5.112 -10.989 1.00 1.38 C ATOM 797 O CYS A 50 -2.274 -6.124 -10.685 1.00 1.44 O ATOM 798 CB CYS A 50 -4.664 -5.663 -12.658 1.00 1.63 C ATOM 799 SG CYS A 50 -5.223 -5.403 -14.359 1.00 1.82 S ATOM 0 H CYS A 50 -2.339 -6.278 -13.593 1.00 1.60 H new ATOM 0 HA CYS A 50 -3.568 -3.814 -12.568 1.00 1.51 H new ATOM 0 HB2 CYS A 50 -4.494 -6.724 -12.478 1.00 1.63 H new ATOM 0 HB3 CYS A 50 -5.434 -5.341 -11.957 1.00 1.63 H new ATOM 804 N ALA A 51 -3.215 -4.160 -10.113 1.00 1.23 N ATOM 805 CA ALA A 51 -2.816 -4.268 -8.712 1.00 1.13 C ATOM 806 C ALA A 51 -3.947 -3.815 -7.795 1.00 1.06 C ATOM 807 O ALA A 51 -4.706 -2.903 -8.122 1.00 1.05 O ATOM 808 CB ALA A 51 -1.583 -3.404 -8.446 1.00 1.03 C ATOM 0 H ALA A 51 -3.736 -3.314 -10.344 1.00 1.23 H new ATOM 0 HA ALA A 51 -2.583 -5.313 -8.507 1.00 1.13 H new ATOM 0 HB1 ALA A 51 -1.295 -3.493 -7.398 1.00 1.03 H new ATOM 0 HB2 ALA A 51 -0.761 -3.739 -9.078 1.00 1.03 H new ATOM 0 HB3 ALA A 51 -1.813 -2.363 -8.672 1.00 1.03 H new ATOM 814 N ASP A 52 -4.048 -4.464 -6.637 1.00 1.07 N ATOM 815 CA ASP A 52 -5.082 -4.126 -5.670 1.00 1.06 C ATOM 816 C ASP A 52 -4.571 -3.055 -4.700 1.00 0.96 C ATOM 817 O ASP A 52 -3.372 -2.981 -4.434 1.00 0.93 O ATOM 818 CB ASP A 52 -5.489 -5.368 -4.877 1.00 1.20 C ATOM 819 CG ASP A 52 -4.258 -5.999 -4.237 1.00 1.59 C ATOM 820 OD1 ASP A 52 -3.330 -6.311 -4.964 1.00 2.22 O ATOM 821 OD2 ASP A 52 -4.261 -6.161 -3.028 1.00 2.15 O ATOM 0 H ASP A 52 -3.429 -5.222 -6.349 1.00 1.07 H new ATOM 0 HA ASP A 52 -5.946 -3.742 -6.212 1.00 1.06 H new ATOM 0 HB2 ASP A 52 -6.212 -5.098 -4.107 1.00 1.20 H new ATOM 0 HB3 ASP A 52 -5.977 -6.087 -5.535 1.00 1.20 H new ATOM 826 N PRO A 53 -5.464 -2.212 -4.160 1.00 0.98 N ATOM 827 CA PRO A 53 -5.059 -1.147 -3.221 1.00 1.00 C ATOM 828 C PRO A 53 -4.873 -1.638 -1.780 1.00 1.09 C ATOM 829 O PRO A 53 -4.652 -0.839 -0.871 1.00 1.21 O ATOM 830 CB PRO A 53 -6.228 -0.175 -3.310 1.00 1.10 C ATOM 831 CG PRO A 53 -7.439 -0.972 -3.782 1.00 1.13 C ATOM 832 CD PRO A 53 -6.919 -2.254 -4.439 1.00 1.07 C ATOM 0 HA PRO A 53 -4.089 -0.722 -3.479 1.00 1.00 H new ATOM 0 HB2 PRO A 53 -6.423 0.283 -2.340 1.00 1.10 H new ATOM 0 HB3 PRO A 53 -6.004 0.634 -4.006 1.00 1.10 H new ATOM 0 HG2 PRO A 53 -8.093 -1.209 -2.943 1.00 1.13 H new ATOM 0 HG3 PRO A 53 -8.029 -0.390 -4.490 1.00 1.13 H new ATOM 0 HD2 PRO A 53 -7.385 -3.142 -4.013 1.00 1.07 H new ATOM 0 HD3 PRO A 53 -7.123 -2.269 -5.510 1.00 1.07 H new ATOM 840 N LYS A 54 -4.962 -2.953 -1.576 1.00 1.09 N ATOM 841 CA LYS A 54 -4.796 -3.510 -0.235 1.00 1.23 C ATOM 842 C LYS A 54 -3.488 -4.297 -0.120 1.00 1.25 C ATOM 843 O LYS A 54 -3.330 -5.128 0.775 1.00 1.42 O ATOM 844 CB LYS A 54 -5.963 -4.440 0.102 1.00 1.34 C ATOM 845 CG LYS A 54 -6.089 -4.571 1.622 1.00 1.87 C ATOM 846 CD LYS A 54 -6.821 -5.871 1.963 1.00 2.30 C ATOM 847 CE LYS A 54 -6.992 -5.978 3.480 1.00 2.83 C ATOM 848 NZ LYS A 54 -8.198 -5.211 3.901 1.00 3.39 N ATOM 0 H LYS A 54 -5.145 -3.640 -2.307 1.00 1.09 H new ATOM 0 HA LYS A 54 -4.771 -2.675 0.466 1.00 1.23 H new ATOM 0 HB2 LYS A 54 -6.889 -4.046 -0.318 1.00 1.34 H new ATOM 0 HB3 LYS A 54 -5.802 -5.420 -0.346 1.00 1.34 H new ATOM 0 HG2 LYS A 54 -5.101 -4.566 2.081 1.00 1.87 H new ATOM 0 HG3 LYS A 54 -6.633 -3.718 2.027 1.00 1.87 H new ATOM 0 HD2 LYS A 54 -7.795 -5.891 1.474 1.00 2.30 H new ATOM 0 HD3 LYS A 54 -6.259 -6.726 1.589 1.00 2.30 H new ATOM 0 HE2 LYS A 54 -7.093 -7.023 3.772 1.00 2.83 H new ATOM 0 HE3 LYS A 54 -6.107 -5.590 3.984 1.00 2.83 H new ATOM 0 HZ1 LYS A 54 -8.314 -5.284 4.932 1.00 3.39 H new ATOM 0 HZ2 LYS A 54 -8.084 -4.212 3.635 1.00 3.39 H new ATOM 0 HZ3 LYS A 54 -9.039 -5.601 3.430 1.00 3.39 H new ATOM 862 N LYS A 55 -2.547 -4.033 -1.030 1.00 1.14 N ATOM 863 CA LYS A 55 -1.263 -4.730 -1.001 1.00 1.19 C ATOM 864 C LYS A 55 -0.192 -3.846 -0.368 1.00 1.18 C ATOM 865 O LYS A 55 -0.355 -2.631 -0.257 1.00 1.12 O ATOM 866 CB LYS A 55 -0.829 -5.115 -2.421 1.00 1.15 C ATOM 867 CG LYS A 55 -1.214 -6.571 -2.700 1.00 1.31 C ATOM 868 CD LYS A 55 -0.229 -7.504 -1.994 1.00 1.80 C ATOM 869 CE LYS A 55 -0.327 -8.905 -2.599 1.00 2.02 C ATOM 870 NZ LYS A 55 -1.571 -9.569 -2.117 1.00 2.31 N ATOM 0 H LYS A 55 -2.648 -3.353 -1.783 1.00 1.14 H new ATOM 0 HA LYS A 55 -1.382 -5.635 -0.405 1.00 1.19 H new ATOM 0 HB2 LYS A 55 -1.305 -4.457 -3.148 1.00 1.15 H new ATOM 0 HB3 LYS A 55 0.248 -4.986 -2.530 1.00 1.15 H new ATOM 0 HG2 LYS A 55 -2.228 -6.763 -2.350 1.00 1.31 H new ATOM 0 HG3 LYS A 55 -1.206 -6.761 -3.773 1.00 1.31 H new ATOM 0 HD2 LYS A 55 0.787 -7.122 -2.097 1.00 1.80 H new ATOM 0 HD3 LYS A 55 -0.449 -7.541 -0.927 1.00 1.80 H new ATOM 0 HE2 LYS A 55 -0.333 -8.843 -3.687 1.00 2.02 H new ATOM 0 HE3 LYS A 55 0.545 -9.496 -2.319 1.00 2.02 H new ATOM 0 HZ1 LYS A 55 -1.638 -10.522 -2.528 1.00 2.31 H new ATOM 0 HZ2 LYS A 55 -1.547 -9.641 -1.080 1.00 2.31 H new ATOM 0 HZ3 LYS A 55 -2.398 -9.009 -2.406 1.00 2.31 H new ATOM 884 N LYS A 56 0.906 -4.472 0.047 1.00 1.29 N ATOM 885 CA LYS A 56 2.000 -3.739 0.670 1.00 1.34 C ATOM 886 C LYS A 56 2.901 -3.117 -0.392 1.00 1.24 C ATOM 887 O LYS A 56 3.403 -2.006 -0.225 1.00 1.23 O ATOM 888 CB LYS A 56 2.837 -4.668 1.551 1.00 1.51 C ATOM 889 CG LYS A 56 3.830 -3.839 2.369 1.00 2.15 C ATOM 890 CD LYS A 56 3.193 -3.450 3.703 1.00 2.42 C ATOM 891 CE LYS A 56 4.283 -3.293 4.764 1.00 3.16 C ATOM 892 NZ LYS A 56 3.725 -3.629 6.104 1.00 3.69 N ATOM 0 H LYS A 56 1.060 -5.477 -0.036 1.00 1.29 H new ATOM 0 HA LYS A 56 1.566 -2.951 1.285 1.00 1.34 H new ATOM 0 HB2 LYS A 56 2.188 -5.238 2.216 1.00 1.51 H new ATOM 0 HB3 LYS A 56 3.372 -5.389 0.933 1.00 1.51 H new ATOM 0 HG2 LYS A 56 4.741 -4.411 2.542 1.00 2.15 H new ATOM 0 HG3 LYS A 56 4.116 -2.944 1.816 1.00 2.15 H new ATOM 0 HD2 LYS A 56 2.639 -2.517 3.595 1.00 2.42 H new ATOM 0 HD3 LYS A 56 2.477 -4.212 4.012 1.00 2.42 H new ATOM 0 HE2 LYS A 56 5.125 -3.946 4.535 1.00 3.16 H new ATOM 0 HE3 LYS A 56 4.662 -2.271 4.762 1.00 3.16 H new ATOM 0 HZ1 LYS A 56 4.466 -3.522 6.825 1.00 3.69 H new ATOM 0 HZ2 LYS A 56 2.935 -2.988 6.322 1.00 3.69 H new ATOM 0 HZ3 LYS A 56 3.383 -4.611 6.101 1.00 3.69 H new ATOM 906 N TRP A 57 3.097 -3.845 -1.486 1.00 1.22 N ATOM 907 CA TRP A 57 3.937 -3.350 -2.567 1.00 1.16 C ATOM 908 C TRP A 57 3.149 -2.386 -3.449 1.00 1.02 C ATOM 909 O TRP A 57 3.707 -1.449 -4.021 1.00 0.98 O ATOM 910 CB TRP A 57 4.493 -4.505 -3.415 1.00 1.22 C ATOM 911 CG TRP A 57 3.380 -5.286 -4.043 1.00 1.22 C ATOM 912 CD1 TRP A 57 2.731 -6.323 -3.466 1.00 1.32 C ATOM 913 CD2 TRP A 57 2.789 -5.118 -5.364 1.00 1.16 C ATOM 914 NE1 TRP A 57 1.776 -6.799 -4.347 1.00 1.33 N ATOM 915 CE2 TRP A 57 1.773 -6.088 -5.530 1.00 1.24 C ATOM 916 CE3 TRP A 57 3.032 -4.225 -6.423 1.00 1.09 C ATOM 917 CZ2 TRP A 57 1.026 -6.171 -6.705 1.00 1.26 C ATOM 918 CZ3 TRP A 57 2.282 -4.305 -7.607 1.00 1.11 C ATOM 919 CH2 TRP A 57 1.281 -5.277 -7.748 1.00 1.20 C ATOM 0 H TRP A 57 2.691 -4.767 -1.646 1.00 1.22 H new ATOM 0 HA TRP A 57 4.779 -2.821 -2.121 1.00 1.16 H new ATOM 0 HB2 TRP A 57 5.149 -4.110 -4.191 1.00 1.22 H new ATOM 0 HB3 TRP A 57 5.098 -5.163 -2.791 1.00 1.22 H new ATOM 0 HD1 TRP A 57 2.926 -6.715 -2.479 1.00 1.32 H new ATOM 0 HE1 TRP A 57 1.151 -7.580 -4.147 1.00 1.33 H new ATOM 0 HE3 TRP A 57 3.801 -3.473 -6.325 1.00 1.09 H new ATOM 0 HZ2 TRP A 57 0.256 -6.921 -6.808 1.00 1.26 H new ATOM 0 HZ3 TRP A 57 2.477 -3.614 -8.414 1.00 1.11 H new ATOM 0 HH2 TRP A 57 0.708 -5.334 -8.662 1.00 1.20 H new ATOM 930 N VAL A 58 1.839 -2.613 -3.538 1.00 0.97 N ATOM 931 CA VAL A 58 0.984 -1.742 -4.335 1.00 0.87 C ATOM 932 C VAL A 58 0.858 -0.389 -3.644 1.00 0.89 C ATOM 933 O VAL A 58 0.982 0.660 -4.275 1.00 0.88 O ATOM 934 CB VAL A 58 -0.413 -2.360 -4.512 1.00 0.86 C ATOM 935 CG1 VAL A 58 -1.311 -1.408 -5.313 1.00 0.81 C ATOM 936 CG2 VAL A 58 -0.290 -3.688 -5.264 1.00 0.93 C ATOM 0 H VAL A 58 1.354 -3.382 -3.075 1.00 0.97 H new ATOM 0 HA VAL A 58 1.434 -1.618 -5.320 1.00 0.87 H new ATOM 0 HB VAL A 58 -0.854 -2.529 -3.530 1.00 0.86 H new ATOM 0 HG11 VAL A 58 -2.298 -1.854 -5.433 1.00 0.81 H new ATOM 0 HG12 VAL A 58 -1.403 -0.461 -4.781 1.00 0.81 H new ATOM 0 HG13 VAL A 58 -0.870 -1.232 -6.294 1.00 0.81 H new ATOM 0 HG21 VAL A 58 -1.279 -4.128 -5.390 1.00 0.93 H new ATOM 0 HG22 VAL A 58 0.157 -3.512 -6.243 1.00 0.93 H new ATOM 0 HG23 VAL A 58 0.341 -4.371 -4.695 1.00 0.93 H new ATOM 946 N GLN A 59 0.616 -0.430 -2.337 1.00 0.99 N ATOM 947 CA GLN A 59 0.480 0.800 -1.559 1.00 1.08 C ATOM 948 C GLN A 59 1.772 1.597 -1.629 1.00 1.13 C ATOM 949 O GLN A 59 1.768 2.800 -1.888 1.00 1.21 O ATOM 950 CB GLN A 59 0.156 0.486 -0.097 1.00 1.22 C ATOM 951 CG GLN A 59 -0.258 1.769 0.624 1.00 1.67 C ATOM 952 CD GLN A 59 -0.181 1.554 2.131 1.00 2.01 C ATOM 953 OE1 GLN A 59 0.799 1.937 2.771 1.00 2.67 O ATOM 954 NE2 GLN A 59 -1.168 0.957 2.743 1.00 2.31 N ATOM 0 H GLN A 59 0.511 -1.290 -1.798 1.00 0.99 H new ATOM 0 HA GLN A 59 -0.338 1.384 -1.981 1.00 1.08 H new ATOM 0 HB2 GLN A 59 -0.647 -0.249 -0.042 1.00 1.22 H new ATOM 0 HB3 GLN A 59 1.025 0.046 0.392 1.00 1.22 H new ATOM 0 HG2 GLN A 59 0.395 2.591 0.330 1.00 1.67 H new ATOM 0 HG3 GLN A 59 -1.272 2.049 0.337 1.00 1.67 H new ATOM 0 HE21 GLN A 59 -1.980 0.640 2.213 1.00 2.31 H new ATOM 0 HE22 GLN A 59 -1.127 0.808 3.751 1.00 2.31 H new ATOM 963 N ASP A 60 2.881 0.902 -1.423 1.00 1.13 N ATOM 964 CA ASP A 60 4.183 1.545 -1.498 1.00 1.20 C ATOM 965 C ASP A 60 4.442 1.988 -2.935 1.00 1.12 C ATOM 966 O ASP A 60 5.083 3.009 -3.185 1.00 1.20 O ATOM 967 CB ASP A 60 5.289 0.581 -1.054 1.00 1.26 C ATOM 968 CG ASP A 60 6.326 1.333 -0.226 1.00 1.41 C ATOM 969 OD1 ASP A 60 6.851 2.316 -0.720 1.00 1.87 O ATOM 970 OD2 ASP A 60 6.579 0.913 0.892 1.00 1.75 O ATOM 0 H ASP A 60 2.906 -0.094 -1.205 1.00 1.13 H new ATOM 0 HA ASP A 60 4.188 2.409 -0.833 1.00 1.20 H new ATOM 0 HB2 ASP A 60 4.862 -0.232 -0.467 1.00 1.26 H new ATOM 0 HB3 ASP A 60 5.763 0.130 -1.926 1.00 1.26 H new ATOM 975 N SER A 61 3.921 1.202 -3.879 1.00 1.01 N ATOM 976 CA SER A 61 4.082 1.509 -5.292 1.00 0.96 C ATOM 977 C SER A 61 3.364 2.806 -5.640 1.00 0.98 C ATOM 978 O SER A 61 3.961 3.732 -6.190 1.00 1.05 O ATOM 979 CB SER A 61 3.516 0.380 -6.154 1.00 0.90 C ATOM 980 OG SER A 61 4.493 -0.644 -6.287 1.00 0.96 O ATOM 0 H SER A 61 3.388 0.354 -3.687 1.00 1.01 H new ATOM 0 HA SER A 61 5.148 1.618 -5.492 1.00 0.96 H new ATOM 0 HB2 SER A 61 2.611 -0.022 -5.699 1.00 0.90 H new ATOM 0 HB3 SER A 61 3.236 0.762 -7.136 1.00 0.90 H new ATOM 0 HG SER A 61 4.475 -1.219 -5.493 1.00 0.96 H new ATOM 986 N MET A 62 2.073 2.868 -5.318 1.00 0.97 N ATOM 987 CA MET A 62 1.292 4.069 -5.609 1.00 1.03 C ATOM 988 C MET A 62 1.861 5.273 -4.864 1.00 1.17 C ATOM 989 O MET A 62 1.904 6.382 -5.395 1.00 1.25 O ATOM 990 CB MET A 62 -0.179 3.876 -5.221 1.00 1.03 C ATOM 991 CG MET A 62 -0.287 3.538 -3.732 1.00 1.58 C ATOM 992 SD MET A 62 -2.027 3.297 -3.295 1.00 1.92 S ATOM 993 CE MET A 62 -2.157 1.572 -3.824 1.00 1.85 C ATOM 0 H MET A 62 1.554 2.117 -4.864 1.00 0.97 H new ATOM 0 HA MET A 62 1.351 4.250 -6.682 1.00 1.03 H new ATOM 0 HB2 MET A 62 -0.743 4.783 -5.438 1.00 1.03 H new ATOM 0 HB3 MET A 62 -0.619 3.076 -5.817 1.00 1.03 H new ATOM 0 HG2 MET A 62 0.283 2.636 -3.510 1.00 1.58 H new ATOM 0 HG3 MET A 62 0.142 4.342 -3.133 1.00 1.58 H new ATOM 0 HE1 MET A 62 -3.086 1.430 -4.376 1.00 1.85 H new ATOM 0 HE2 MET A 62 -1.312 1.324 -4.466 1.00 1.85 H new ATOM 0 HE3 MET A 62 -2.151 0.922 -2.949 1.00 1.85 H new ATOM 1003 N LYS A 63 2.305 5.042 -3.632 1.00 1.24 N ATOM 1004 CA LYS A 63 2.879 6.116 -2.831 1.00 1.40 C ATOM 1005 C LYS A 63 4.236 6.515 -3.396 1.00 1.44 C ATOM 1006 O LYS A 63 4.597 7.691 -3.425 1.00 1.58 O ATOM 1007 CB LYS A 63 3.049 5.674 -1.376 1.00 1.47 C ATOM 1008 CG LYS A 63 3.263 6.902 -0.489 1.00 1.72 C ATOM 1009 CD LYS A 63 2.748 6.610 0.922 1.00 1.92 C ATOM 1010 CE LYS A 63 1.220 6.683 0.934 1.00 2.24 C ATOM 1011 NZ LYS A 63 0.792 8.101 1.105 1.00 2.73 N ATOM 0 H LYS A 63 2.279 4.132 -3.172 1.00 1.24 H new ATOM 0 HA LYS A 63 2.200 6.968 -2.865 1.00 1.40 H new ATOM 0 HB2 LYS A 63 2.167 5.124 -1.047 1.00 1.47 H new ATOM 0 HB3 LYS A 63 3.898 4.997 -1.288 1.00 1.47 H new ATOM 0 HG2 LYS A 63 4.322 7.159 -0.455 1.00 1.72 H new ATOM 0 HG3 LYS A 63 2.740 7.762 -0.908 1.00 1.72 H new ATOM 0 HD2 LYS A 63 3.078 5.622 1.244 1.00 1.92 H new ATOM 0 HD3 LYS A 63 3.162 7.330 1.628 1.00 1.92 H new ATOM 0 HE2 LYS A 63 0.819 6.280 0.004 1.00 2.24 H new ATOM 0 HE3 LYS A 63 0.822 6.072 1.744 1.00 2.24 H new ATOM 0 HZ1 LYS A 63 -0.247 8.152 1.113 1.00 2.73 H new ATOM 0 HZ2 LYS A 63 1.164 8.470 2.004 1.00 2.73 H new ATOM 0 HZ3 LYS A 63 1.160 8.672 0.318 1.00 2.73 H new ATOM 1025 N TYR A 64 4.976 5.512 -3.854 1.00 1.34 N ATOM 1026 CA TYR A 64 6.293 5.745 -4.433 1.00 1.39 C ATOM 1027 C TYR A 64 6.150 6.528 -5.737 1.00 1.43 C ATOM 1028 O TYR A 64 6.834 7.527 -5.959 1.00 1.56 O ATOM 1029 CB TYR A 64 6.992 4.395 -4.688 1.00 1.30 C ATOM 1030 CG TYR A 64 8.282 4.586 -5.461 1.00 1.35 C ATOM 1031 CD1 TYR A 64 9.373 5.229 -4.867 1.00 1.43 C ATOM 1032 CD2 TYR A 64 8.376 4.115 -6.776 1.00 1.54 C ATOM 1033 CE1 TYR A 64 10.561 5.402 -5.590 1.00 1.50 C ATOM 1034 CE2 TYR A 64 9.561 4.287 -7.498 1.00 1.59 C ATOM 1035 CZ TYR A 64 10.654 4.931 -6.906 1.00 1.48 C ATOM 1036 OH TYR A 64 11.824 5.100 -7.618 1.00 1.57 O ATOM 0 H TYR A 64 4.688 4.534 -3.836 1.00 1.34 H new ATOM 0 HA TYR A 64 6.899 6.328 -3.740 1.00 1.39 H new ATOM 0 HB2 TYR A 64 7.203 3.906 -3.737 1.00 1.30 H new ATOM 0 HB3 TYR A 64 6.325 3.736 -5.244 1.00 1.30 H new ATOM 0 HD1 TYR A 64 9.300 5.592 -3.852 1.00 1.43 H new ATOM 0 HD2 TYR A 64 7.533 3.619 -7.233 1.00 1.54 H new ATOM 0 HE1 TYR A 64 11.404 5.898 -5.133 1.00 1.50 H new ATOM 0 HE2 TYR A 64 9.633 3.923 -8.512 1.00 1.59 H new ATOM 0 HH TYR A 64 11.721 4.715 -8.513 1.00 1.57 H new ATOM 1046 N LEU A 65 5.254 6.058 -6.594 1.00 1.34 N ATOM 1047 CA LEU A 65 5.025 6.717 -7.873 1.00 1.41 C ATOM 1048 C LEU A 65 4.434 8.100 -7.651 1.00 1.53 C ATOM 1049 O LEU A 65 4.800 9.066 -8.319 1.00 1.67 O ATOM 1050 CB LEU A 65 4.073 5.889 -8.732 1.00 1.32 C ATOM 1051 CG LEU A 65 4.821 4.669 -9.266 1.00 1.27 C ATOM 1052 CD1 LEU A 65 3.842 3.735 -9.973 1.00 1.21 C ATOM 1053 CD2 LEU A 65 5.892 5.130 -10.254 1.00 1.41 C ATOM 0 H LEU A 65 4.679 5.232 -6.430 1.00 1.34 H new ATOM 0 HA LEU A 65 5.981 6.812 -8.388 1.00 1.41 H new ATOM 0 HB2 LEU A 65 3.211 5.575 -8.143 1.00 1.32 H new ATOM 0 HB3 LEU A 65 3.693 6.489 -9.558 1.00 1.32 H new ATOM 0 HG LEU A 65 5.290 4.137 -8.438 1.00 1.27 H new ATOM 0 HD11 LEU A 65 4.378 2.866 -10.353 1.00 1.21 H new ATOM 0 HD12 LEU A 65 3.076 3.410 -9.269 1.00 1.21 H new ATOM 0 HD13 LEU A 65 3.371 4.262 -10.803 1.00 1.21 H new ATOM 0 HD21 LEU A 65 6.429 4.263 -10.639 1.00 1.41 H new ATOM 0 HD22 LEU A 65 5.420 5.661 -11.081 1.00 1.41 H new ATOM 0 HD23 LEU A 65 6.592 5.795 -9.748 1.00 1.41 H new ATOM 1065 N ASP A 66 3.518 8.180 -6.696 1.00 1.50 N ATOM 1066 CA ASP A 66 2.874 9.450 -6.371 1.00 1.63 C ATOM 1067 C ASP A 66 3.910 10.463 -5.896 1.00 1.79 C ATOM 1068 O ASP A 66 3.808 11.657 -6.177 1.00 1.95 O ATOM 1069 CB ASP A 66 1.826 9.259 -5.274 1.00 1.59 C ATOM 1070 CG ASP A 66 0.486 8.900 -5.906 1.00 1.51 C ATOM 1071 OD1 ASP A 66 0.042 9.643 -6.767 1.00 1.79 O ATOM 1072 OD2 ASP A 66 -0.077 7.889 -5.521 1.00 1.88 O ATOM 0 H ASP A 66 3.204 7.388 -6.135 1.00 1.50 H new ATOM 0 HA ASP A 66 2.387 9.819 -7.274 1.00 1.63 H new ATOM 0 HB2 ASP A 66 2.140 8.471 -4.590 1.00 1.59 H new ATOM 0 HB3 ASP A 66 1.730 10.172 -4.686 1.00 1.59 H new ATOM 1077 N GLN A 67 4.912 9.971 -5.172 1.00 1.77 N ATOM 1078 CA GLN A 67 5.966 10.840 -4.661 1.00 1.93 C ATOM 1079 C GLN A 67 6.834 11.352 -5.805 1.00 1.94 C ATOM 1080 O GLN A 67 7.182 12.531 -5.862 1.00 1.94 O ATOM 1081 CB GLN A 67 6.849 10.089 -3.663 1.00 1.99 C ATOM 1082 CG GLN A 67 7.522 11.091 -2.723 1.00 2.39 C ATOM 1083 CD GLN A 67 8.288 10.339 -1.641 1.00 2.65 C ATOM 1084 OE1 GLN A 67 7.823 9.316 -1.138 1.00 3.11 O ATOM 1085 NE2 GLN A 67 9.447 10.790 -1.246 1.00 3.00 N ATOM 0 H GLN A 67 5.016 8.986 -4.928 1.00 1.77 H new ATOM 0 HA GLN A 67 5.491 11.682 -4.158 1.00 1.93 H new ATOM 0 HB2 GLN A 67 6.249 9.383 -3.090 1.00 1.99 H new ATOM 0 HB3 GLN A 67 7.604 9.509 -4.194 1.00 1.99 H new ATOM 0 HG2 GLN A 67 8.201 11.733 -3.284 1.00 2.39 H new ATOM 0 HG3 GLN A 67 6.773 11.739 -2.269 1.00 2.39 H new ATOM 0 HE21 GLN A 67 9.833 11.637 -1.662 1.00 3.00 H new ATOM 0 HE22 GLN A 67 9.967 10.295 -0.521 1.00 3.00 H new