USER MOD reduce.3.24.130724 H: found=0, std=0, add=505, rem=0, adj=14 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 :FLIP amide:sc= -3.85! F(o=-4.6,f=-3.8!) USER MOD Single : A 15 ASN : amide:sc= -0.284 K(o=-0.28,f=-2.3!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= -0.153 K(o=-0.15,f=-0.69) USER MOD Single : A 25 SER OG : rot 180:sc= 0.0735 USER MOD Single : A 26 TYR OH : rot -157:sc= -0.853! USER MOD Single : A 30 THR OG1 : rot 180:sc= -0.133 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 180:sc= 0 USER MOD Single : A 36 GLN : amide:sc= -0.818 K(o=-0.82,f=-4.7!) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ -171:sc= 0.882 (180deg=0.751) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0287) USER MOD Single : A 47 LYS NZ :NH3+ -108:sc= 0 (180deg=-0.225) 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 86:sc= 0.443 USER MOD Single : A 62 MET CE :methyl 168:sc= 0 (180deg=-0.155) USER MOD Single : A 63 LYS NZ :NH3+ -173:sc= -1.39 (180deg=-1.76) USER MOD Single : A 64 TYR OH : rot 180:sc= 0 USER MOD Single : A 67 GLN : amide:sc= -0.0414 X(o=-0.041,f=0) USER MOD ----------------------------------------------------------------- ATOM 113 N CYS A 10 -9.962 -3.890 -15.452 1.00 1.73 N ATOM 114 CA CYS A 10 -8.657 -4.466 -15.127 1.00 1.73 C ATOM 115 C CYS A 10 -8.808 -5.932 -14.733 1.00 1.76 C ATOM 116 O CYS A 10 -8.392 -6.832 -15.464 1.00 2.04 O ATOM 117 CB CYS A 10 -7.994 -3.697 -13.970 1.00 1.70 C ATOM 118 SG CYS A 10 -6.248 -3.386 -14.347 1.00 2.06 S ATOM 0 HA CYS A 10 -8.027 -4.390 -16.013 1.00 1.73 H new ATOM 0 HB2 CYS A 10 -8.513 -2.752 -13.807 1.00 1.70 H new ATOM 0 HB3 CYS A 10 -8.078 -4.270 -13.047 1.00 1.70 H new ATOM 123 N PHE A 11 -9.403 -6.162 -13.563 1.00 1.84 N ATOM 124 CA PHE A 11 -9.600 -7.524 -13.071 1.00 1.87 C ATOM 125 C PHE A 11 -8.256 -8.230 -12.914 1.00 1.89 C ATOM 126 O PHE A 11 -7.209 -7.658 -13.217 1.00 2.03 O ATOM 127 CB PHE A 11 -10.479 -8.324 -14.036 1.00 2.02 C ATOM 128 CG PHE A 11 -11.869 -7.731 -14.064 1.00 2.03 C ATOM 129 CD1 PHE A 11 -12.586 -7.564 -12.872 1.00 2.39 C ATOM 130 CD2 PHE A 11 -12.441 -7.348 -15.284 1.00 2.35 C ATOM 131 CE1 PHE A 11 -13.873 -7.014 -12.900 1.00 2.43 C ATOM 132 CE2 PHE A 11 -13.728 -6.798 -15.312 1.00 2.43 C ATOM 133 CZ PHE A 11 -14.444 -6.632 -14.120 1.00 2.16 C ATOM 0 H PHE A 11 -9.754 -5.431 -12.944 1.00 1.84 H new ATOM 0 HA PHE A 11 -10.095 -7.464 -12.102 1.00 1.87 H new ATOM 0 HB2 PHE A 11 -10.046 -8.309 -15.036 1.00 2.02 H new ATOM 0 HB3 PHE A 11 -10.524 -9.367 -13.724 1.00 2.02 H new ATOM 0 HD1 PHE A 11 -12.146 -7.860 -11.931 1.00 2.39 H new ATOM 0 HD2 PHE A 11 -11.889 -7.477 -16.203 1.00 2.35 H new ATOM 0 HE1 PHE A 11 -14.425 -6.884 -11.981 1.00 2.43 H new ATOM 0 HE2 PHE A 11 -14.169 -6.502 -16.253 1.00 2.43 H new ATOM 0 HZ PHE A 11 -15.437 -6.209 -14.142 1.00 2.16 H new ATOM 143 N ASN A 12 -8.303 -9.477 -12.427 1.00 1.97 N ATOM 144 CA ASN A 12 -7.089 -10.286 -12.212 1.00 2.02 C ATOM 145 C ASN A 12 -5.950 -9.453 -11.611 1.00 1.88 C ATOM 146 O ASN A 12 -4.884 -9.294 -12.208 1.00 1.90 O ATOM 147 CB ASN A 12 -6.621 -10.926 -13.528 1.00 2.19 C ATOM 148 CG ASN A 12 -6.321 -9.843 -14.559 1.00 2.61 C ATOM 149 OD1 ASN A 12 -7.284 -9.402 -15.321 1.00 3.12 O flip ATOM 150 ND2 ASN A 12 -5.185 -9.387 -14.678 1.00 3.11 N flip ATOM 0 H ASN A 12 -9.170 -9.951 -12.173 1.00 1.97 H new ATOM 0 HA ASN A 12 -7.349 -11.071 -11.502 1.00 2.02 H new ATOM 0 HB2 ASN A 12 -5.730 -11.528 -13.352 1.00 2.19 H new ATOM 0 HB3 ASN A 12 -7.390 -11.598 -13.908 1.00 2.19 H new ATOM 0 HD21 ASN A 12 -4.432 -9.732 -14.082 1.00 3.11 H new ATOM 0 HD22 ASN A 12 -4.996 -8.664 -15.372 1.00 3.11 H new ATOM 157 N LEU A 13 -6.200 -8.918 -10.418 1.00 1.77 N ATOM 158 CA LEU A 13 -5.207 -8.094 -9.732 1.00 1.64 C ATOM 159 C LEU A 13 -3.924 -8.883 -9.489 1.00 1.72 C ATOM 160 O LEU A 13 -3.958 -10.066 -9.154 1.00 1.94 O ATOM 161 CB LEU A 13 -5.759 -7.606 -8.394 1.00 1.56 C ATOM 162 CG LEU A 13 -7.041 -6.809 -8.640 1.00 1.51 C ATOM 163 CD1 LEU A 13 -7.948 -6.905 -7.413 1.00 1.49 C ATOM 164 CD2 LEU A 13 -6.686 -5.343 -8.902 1.00 1.39 C ATOM 0 H LEU A 13 -7.076 -9.039 -9.909 1.00 1.77 H new ATOM 0 HA LEU A 13 -4.982 -7.238 -10.368 1.00 1.64 H new ATOM 0 HB2 LEU A 13 -5.963 -8.454 -7.740 1.00 1.56 H new ATOM 0 HB3 LEU A 13 -5.021 -6.984 -7.888 1.00 1.56 H new ATOM 0 HG LEU A 13 -7.562 -7.217 -9.506 1.00 1.51 H new ATOM 0 HD11 LEU A 13 -8.861 -6.336 -7.590 1.00 1.49 H new ATOM 0 HD12 LEU A 13 -8.201 -7.949 -7.228 1.00 1.49 H new ATOM 0 HD13 LEU A 13 -7.430 -6.498 -6.545 1.00 1.49 H new ATOM 0 HD21 LEU A 13 -7.599 -4.773 -9.078 1.00 1.39 H new ATOM 0 HD22 LEU A 13 -6.164 -4.935 -8.036 1.00 1.39 H new ATOM 0 HD23 LEU A 13 -6.042 -5.276 -9.779 1.00 1.39 H new ATOM 176 N ALA A 14 -2.793 -8.208 -9.666 1.00 1.59 N ATOM 177 CA ALA A 14 -1.495 -8.847 -9.471 1.00 1.66 C ATOM 178 C ALA A 14 -1.329 -9.294 -8.022 1.00 1.65 C ATOM 179 O ALA A 14 -1.710 -8.585 -7.091 1.00 1.57 O ATOM 180 CB ALA A 14 -0.364 -7.879 -9.825 1.00 1.59 C ATOM 0 H ALA A 14 -2.747 -7.227 -9.942 1.00 1.59 H new ATOM 0 HA ALA A 14 -1.449 -9.717 -10.126 1.00 1.66 H new ATOM 0 HB1 ALA A 14 0.597 -8.371 -9.674 1.00 1.59 H new ATOM 0 HB2 ALA A 14 -0.457 -7.577 -10.868 1.00 1.59 H new ATOM 0 HB3 ALA A 14 -0.425 -6.999 -9.185 1.00 1.59 H new ATOM 186 N ASN A 15 -0.753 -10.479 -7.846 1.00 1.79 N ATOM 187 CA ASN A 15 -0.535 -11.019 -6.506 1.00 1.82 C ATOM 188 C ASN A 15 0.929 -10.866 -6.106 1.00 1.80 C ATOM 189 O ASN A 15 1.250 -10.659 -4.936 1.00 1.76 O ATOM 190 CB ASN A 15 -0.913 -12.500 -6.457 1.00 2.04 C ATOM 191 CG ASN A 15 -2.395 -12.636 -6.117 1.00 2.36 C ATOM 192 OD1 ASN A 15 -2.966 -11.775 -5.446 1.00 2.95 O ATOM 193 ND2 ASN A 15 -3.057 -13.676 -6.544 1.00 2.78 N ATOM 0 H ASN A 15 -0.431 -11.079 -8.605 1.00 1.79 H new ATOM 0 HA ASN A 15 -1.164 -10.463 -5.811 1.00 1.82 H new ATOM 0 HB2 ASN A 15 -0.705 -12.971 -7.417 1.00 2.04 H new ATOM 0 HB3 ASN A 15 -0.309 -13.016 -5.711 1.00 2.04 H new ATOM 0 HD21 ASN A 15 -4.048 -13.776 -6.322 1.00 2.78 H new ATOM 0 HD22 ASN A 15 -2.584 -14.389 -7.100 1.00 2.78 H new ATOM 200 N ARG A 16 1.812 -10.969 -7.094 1.00 1.88 N ATOM 201 CA ARG A 16 3.245 -10.840 -6.841 1.00 1.89 C ATOM 202 C ARG A 16 3.626 -9.370 -6.696 1.00 1.70 C ATOM 203 O ARG A 16 2.970 -8.487 -7.248 1.00 1.66 O ATOM 204 CB ARG A 16 4.050 -11.453 -7.989 1.00 2.03 C ATOM 205 CG ARG A 16 5.349 -12.048 -7.442 1.00 2.27 C ATOM 206 CD ARG A 16 5.136 -13.526 -7.109 1.00 2.52 C ATOM 207 NE ARG A 16 5.455 -14.366 -8.266 1.00 3.05 N ATOM 208 CZ ARG A 16 6.703 -14.478 -8.744 1.00 3.51 C ATOM 209 NH1 ARG A 16 7.703 -13.834 -8.193 1.00 3.65 N ATOM 210 NH2 ARG A 16 6.927 -15.243 -9.777 1.00 4.27 N ATOM 0 H ARG A 16 1.565 -11.140 -8.069 1.00 1.88 H new ATOM 0 HA ARG A 16 3.474 -11.370 -5.916 1.00 1.89 H new ATOM 0 HB2 ARG A 16 3.464 -12.227 -8.485 1.00 2.03 H new ATOM 0 HB3 ARG A 16 4.273 -10.693 -8.737 1.00 2.03 H new ATOM 0 HG2 ARG A 16 6.147 -11.942 -8.177 1.00 2.27 H new ATOM 0 HG3 ARG A 16 5.662 -11.505 -6.550 1.00 2.27 H new ATOM 0 HD2 ARG A 16 5.764 -13.808 -6.264 1.00 2.52 H new ATOM 0 HD3 ARG A 16 4.102 -13.691 -6.807 1.00 2.52 H new ATOM 0 HE ARG A 16 4.703 -14.883 -8.723 1.00 3.05 H new ATOM 0 HH11 ARG A 16 7.540 -13.234 -7.385 1.00 3.65 H new ATOM 0 HH12 ARG A 16 8.645 -13.933 -8.572 1.00 3.65 H new ATOM 0 HH21 ARG A 16 6.156 -15.749 -10.213 1.00 4.27 H new ATOM 0 HH22 ARG A 16 7.873 -15.335 -10.148 1.00 4.27 H new ATOM 224 N LYS A 17 4.694 -9.120 -5.944 1.00 1.67 N ATOM 225 CA LYS A 17 5.156 -7.751 -5.728 1.00 1.53 C ATOM 226 C LYS A 17 5.999 -7.280 -6.910 1.00 1.51 C ATOM 227 O LYS A 17 6.955 -7.941 -7.314 1.00 1.61 O ATOM 228 CB LYS A 17 5.996 -7.660 -4.452 1.00 1.59 C ATOM 229 CG LYS A 17 5.233 -8.288 -3.283 1.00 1.98 C ATOM 230 CD LYS A 17 6.130 -8.317 -2.044 1.00 2.07 C ATOM 231 CE LYS A 17 5.262 -8.289 -0.785 1.00 2.71 C ATOM 232 NZ LYS A 17 4.739 -9.658 -0.513 1.00 3.18 N ATOM 0 H LYS A 17 5.250 -9.837 -5.479 1.00 1.67 H new ATOM 0 HA LYS A 17 4.277 -7.114 -5.629 1.00 1.53 H new ATOM 0 HB2 LYS A 17 6.947 -8.173 -4.595 1.00 1.59 H new ATOM 0 HB3 LYS A 17 6.226 -6.618 -4.230 1.00 1.59 H new ATOM 0 HG2 LYS A 17 4.328 -7.716 -3.077 1.00 1.98 H new ATOM 0 HG3 LYS A 17 4.919 -9.299 -3.541 1.00 1.98 H new ATOM 0 HD2 LYS A 17 6.750 -9.214 -2.051 1.00 2.07 H new ATOM 0 HD3 LYS A 17 6.806 -7.462 -2.051 1.00 2.07 H new ATOM 0 HE2 LYS A 17 5.846 -7.936 0.065 1.00 2.71 H new ATOM 0 HE3 LYS A 17 4.435 -7.591 -0.916 1.00 2.71 H new ATOM 0 HZ1 LYS A 17 4.149 -9.640 0.343 1.00 3.18 H new ATOM 0 HZ2 LYS A 17 4.168 -9.978 -1.321 1.00 3.18 H new ATOM 0 HZ3 LYS A 17 5.535 -10.312 -0.371 1.00 3.18 H new ATOM 246 N ILE A 18 5.631 -6.124 -7.455 1.00 1.40 N ATOM 247 CA ILE A 18 6.357 -5.558 -8.590 1.00 1.41 C ATOM 248 C ILE A 18 7.490 -4.652 -8.087 1.00 1.34 C ATOM 249 O ILE A 18 7.304 -3.915 -7.119 1.00 1.25 O ATOM 250 CB ILE A 18 5.402 -4.740 -9.466 1.00 1.35 C ATOM 251 CG1 ILE A 18 4.214 -5.616 -9.873 1.00 1.44 C ATOM 252 CG2 ILE A 18 6.130 -4.259 -10.723 1.00 1.42 C ATOM 253 CD1 ILE A 18 3.179 -4.766 -10.614 1.00 1.39 C ATOM 0 H ILE A 18 4.841 -5.564 -7.133 1.00 1.40 H new ATOM 0 HA ILE A 18 6.779 -6.372 -9.179 1.00 1.41 H new ATOM 0 HB ILE A 18 5.049 -3.876 -8.903 1.00 1.35 H new ATOM 0 HG12 ILE A 18 4.553 -6.432 -10.511 1.00 1.44 H new ATOM 0 HG13 ILE A 18 3.763 -6.068 -8.990 1.00 1.44 H new ATOM 0 HG21 ILE A 18 5.445 -3.678 -11.341 1.00 1.42 H new ATOM 0 HG22 ILE A 18 6.977 -3.636 -10.437 1.00 1.42 H new ATOM 0 HG23 ILE A 18 6.487 -5.120 -11.288 1.00 1.42 H new ATOM 0 HD11 ILE A 18 2.334 -5.391 -10.903 1.00 1.39 H new ATOM 0 HD12 ILE A 18 2.831 -3.965 -9.961 1.00 1.39 H new ATOM 0 HD13 ILE A 18 3.633 -4.335 -11.506 1.00 1.39 H new ATOM 265 N PRO A 19 8.678 -4.690 -8.719 1.00 1.42 N ATOM 266 CA PRO A 19 9.808 -3.848 -8.283 1.00 1.41 C ATOM 267 C PRO A 19 9.680 -2.398 -8.734 1.00 1.34 C ATOM 268 O PRO A 19 8.974 -2.085 -9.694 1.00 1.33 O ATOM 269 CB PRO A 19 11.001 -4.523 -8.942 1.00 1.55 C ATOM 270 CG PRO A 19 10.469 -5.305 -10.136 1.00 1.63 C ATOM 271 CD PRO A 19 8.976 -5.548 -9.893 1.00 1.56 C ATOM 0 HA PRO A 19 9.878 -3.781 -7.197 1.00 1.41 H new ATOM 0 HB2 PRO A 19 11.734 -3.783 -9.262 1.00 1.55 H new ATOM 0 HB3 PRO A 19 11.504 -5.187 -8.240 1.00 1.55 H new ATOM 0 HG2 PRO A 19 10.622 -4.747 -11.060 1.00 1.63 H new ATOM 0 HG3 PRO A 19 11.000 -6.251 -10.243 1.00 1.63 H new ATOM 0 HD2 PRO A 19 8.376 -5.267 -10.759 1.00 1.56 H new ATOM 0 HD3 PRO A 19 8.767 -6.598 -9.687 1.00 1.56 H new ATOM 279 N LEU A 20 10.370 -1.517 -8.018 1.00 1.32 N ATOM 280 CA LEU A 20 10.333 -0.091 -8.331 1.00 1.31 C ATOM 281 C LEU A 20 11.274 0.238 -9.486 1.00 1.40 C ATOM 282 O LEU A 20 10.970 1.081 -10.331 1.00 1.43 O ATOM 283 CB LEU A 20 10.739 0.735 -7.108 1.00 1.31 C ATOM 284 CG LEU A 20 9.895 0.315 -5.901 1.00 1.26 C ATOM 285 CD1 LEU A 20 10.489 0.919 -4.627 1.00 1.32 C ATOM 286 CD2 LEU A 20 8.458 0.815 -6.080 1.00 1.19 C ATOM 0 H LEU A 20 10.959 -1.762 -7.222 1.00 1.32 H new ATOM 0 HA LEU A 20 9.312 0.158 -8.619 1.00 1.31 H new ATOM 0 HB2 LEU A 20 11.798 0.589 -6.893 1.00 1.31 H new ATOM 0 HB3 LEU A 20 10.599 1.797 -7.311 1.00 1.31 H new ATOM 0 HG LEU A 20 9.894 -0.772 -5.822 1.00 1.26 H new ATOM 0 HD11 LEU A 20 9.888 0.620 -3.768 1.00 1.32 H new ATOM 0 HD12 LEU A 20 11.511 0.562 -4.497 1.00 1.32 H new ATOM 0 HD13 LEU A 20 10.492 2.006 -4.707 1.00 1.32 H new ATOM 0 HD21 LEU A 20 7.859 0.515 -5.220 1.00 1.19 H new ATOM 0 HD22 LEU A 20 8.458 1.902 -6.161 1.00 1.19 H new ATOM 0 HD23 LEU A 20 8.033 0.384 -6.986 1.00 1.19 H new ATOM 298 N GLN A 21 12.423 -0.432 -9.510 1.00 1.48 N ATOM 299 CA GLN A 21 13.409 -0.200 -10.564 1.00 1.59 C ATOM 300 C GLN A 21 12.813 -0.489 -11.939 1.00 1.61 C ATOM 301 O GLN A 21 13.180 0.135 -12.934 1.00 1.69 O ATOM 302 CB GLN A 21 14.635 -1.090 -10.356 1.00 1.68 C ATOM 303 CG GLN A 21 15.811 -0.537 -11.161 1.00 1.78 C ATOM 304 CD GLN A 21 17.119 -0.871 -10.451 1.00 1.91 C ATOM 305 OE1 GLN A 21 17.231 -0.707 -9.236 1.00 2.31 O ATOM 306 NE2 GLN A 21 18.123 -1.335 -11.142 1.00 2.28 N ATOM 0 H GLN A 21 12.694 -1.133 -8.820 1.00 1.48 H new ATOM 0 HA GLN A 21 13.706 0.848 -10.515 1.00 1.59 H new ATOM 0 HB2 GLN A 21 14.892 -1.131 -9.298 1.00 1.68 H new ATOM 0 HB3 GLN A 21 14.414 -2.110 -10.670 1.00 1.68 H new ATOM 0 HG2 GLN A 21 15.811 -0.964 -12.164 1.00 1.78 H new ATOM 0 HG3 GLN A 21 15.712 0.543 -11.274 1.00 1.78 H new ATOM 0 HE21 GLN A 21 18.030 -1.471 -12.149 1.00 2.28 H new ATOM 0 HE22 GLN A 21 19.001 -1.562 -10.676 1.00 2.28 H new ATOM 315 N ARG A 22 11.887 -1.440 -11.980 1.00 1.58 N ATOM 316 CA ARG A 22 11.239 -1.806 -13.236 1.00 1.64 C ATOM 317 C ARG A 22 9.992 -0.951 -13.489 1.00 1.57 C ATOM 318 O ARG A 22 9.449 -0.946 -14.593 1.00 1.65 O ATOM 319 CB ARG A 22 10.828 -3.280 -13.205 1.00 1.67 C ATOM 320 CG ARG A 22 10.810 -3.836 -14.632 1.00 1.81 C ATOM 321 CD ARG A 22 9.930 -5.089 -14.691 1.00 2.19 C ATOM 322 NE ARG A 22 10.599 -6.154 -15.440 1.00 2.69 N ATOM 323 CZ ARG A 22 10.114 -7.404 -15.490 1.00 3.31 C ATOM 324 NH1 ARG A 22 9.006 -7.730 -14.868 1.00 3.61 N ATOM 325 NH2 ARG A 22 10.757 -8.313 -16.171 1.00 4.07 N ATOM 0 H ARG A 22 11.570 -1.968 -11.167 1.00 1.58 H new ATOM 0 HA ARG A 22 11.955 -1.632 -14.039 1.00 1.64 H new ATOM 0 HB2 ARG A 22 11.525 -3.850 -12.590 1.00 1.67 H new ATOM 0 HB3 ARG A 22 9.843 -3.384 -12.750 1.00 1.67 H new ATOM 0 HG2 ARG A 22 10.431 -3.081 -15.321 1.00 1.81 H new ATOM 0 HG3 ARG A 22 11.824 -4.078 -14.951 1.00 1.81 H new ATOM 0 HD2 ARG A 22 9.708 -5.432 -13.680 1.00 2.19 H new ATOM 0 HD3 ARG A 22 8.977 -4.849 -15.163 1.00 2.19 H new ATOM 0 HE ARG A 22 11.462 -5.939 -15.940 1.00 2.69 H new ATOM 0 HH11 ARG A 22 8.496 -7.027 -14.333 1.00 3.61 H new ATOM 0 HH12 ARG A 22 8.655 -8.686 -14.919 1.00 3.61 H new ATOM 0 HH21 ARG A 22 11.619 -8.070 -16.659 1.00 4.07 H new ATOM 0 HH22 ARG A 22 10.397 -9.266 -16.216 1.00 4.07 H new ATOM 339 N LEU A 23 9.535 -0.235 -12.459 1.00 1.46 N ATOM 340 CA LEU A 23 8.348 0.605 -12.596 1.00 1.41 C ATOM 341 C LEU A 23 8.656 1.861 -13.408 1.00 1.51 C ATOM 342 O LEU A 23 9.742 2.433 -13.316 1.00 1.58 O ATOM 343 CB LEU A 23 7.826 1.022 -11.214 1.00 1.30 C ATOM 344 CG LEU A 23 6.636 0.144 -10.822 1.00 1.21 C ATOM 345 CD1 LEU A 23 6.283 0.387 -9.349 1.00 1.12 C ATOM 346 CD2 LEU A 23 5.434 0.497 -11.705 1.00 1.22 C ATOM 0 H LEU A 23 9.964 -0.221 -11.534 1.00 1.46 H new ATOM 0 HA LEU A 23 7.589 0.021 -13.116 1.00 1.41 H new ATOM 0 HB2 LEU A 23 8.619 0.928 -10.472 1.00 1.30 H new ATOM 0 HB3 LEU A 23 7.527 2.070 -11.229 1.00 1.30 H new ATOM 0 HG LEU A 23 6.894 -0.906 -10.961 1.00 1.21 H new ATOM 0 HD11 LEU A 23 5.435 -0.239 -9.070 1.00 1.12 H new ATOM 0 HD12 LEU A 23 7.140 0.137 -8.723 1.00 1.12 H new ATOM 0 HD13 LEU A 23 6.023 1.436 -9.205 1.00 1.12 H new ATOM 0 HD21 LEU A 23 4.584 -0.127 -11.429 1.00 1.22 H new ATOM 0 HD22 LEU A 23 5.175 1.546 -11.564 1.00 1.22 H new ATOM 0 HD23 LEU A 23 5.687 0.323 -12.751 1.00 1.22 H new ATOM 358 N GLU A 24 7.671 2.282 -14.195 1.00 1.55 N ATOM 359 CA GLU A 24 7.812 3.478 -15.020 1.00 1.66 C ATOM 360 C GLU A 24 6.746 4.506 -14.642 1.00 1.63 C ATOM 361 O GLU A 24 7.021 5.703 -14.552 1.00 1.71 O ATOM 362 CB GLU A 24 7.668 3.128 -16.502 1.00 1.79 C ATOM 363 CG GLU A 24 8.315 4.225 -17.350 1.00 2.10 C ATOM 364 CD GLU A 24 7.839 4.100 -18.794 1.00 2.48 C ATOM 365 OE1 GLU A 24 6.743 4.556 -19.076 1.00 3.03 O ATOM 366 OE2 GLU A 24 8.576 3.551 -19.595 1.00 2.89 O ATOM 0 H GLU A 24 6.768 1.814 -14.279 1.00 1.55 H new ATOM 0 HA GLU A 24 8.803 3.897 -14.845 1.00 1.66 H new ATOM 0 HB2 GLU A 24 8.141 2.168 -16.708 1.00 1.79 H new ATOM 0 HB3 GLU A 24 6.614 3.026 -16.762 1.00 1.79 H new ATOM 0 HG2 GLU A 24 8.055 5.207 -16.954 1.00 2.10 H new ATOM 0 HG3 GLU A 24 9.401 4.141 -17.305 1.00 2.10 H new ATOM 373 N SER A 25 5.525 4.021 -14.420 1.00 1.54 N ATOM 374 CA SER A 25 4.417 4.896 -14.049 1.00 1.52 C ATOM 375 C SER A 25 3.232 4.058 -13.581 1.00 1.41 C ATOM 376 O SER A 25 3.323 2.835 -13.488 1.00 1.40 O ATOM 377 CB SER A 25 3.984 5.753 -15.240 1.00 1.67 C ATOM 378 OG SER A 25 3.235 6.865 -14.770 1.00 2.07 O ATOM 0 H SER A 25 5.280 3.033 -14.490 1.00 1.54 H new ATOM 0 HA SER A 25 4.751 5.550 -13.243 1.00 1.52 H new ATOM 0 HB2 SER A 25 4.858 6.096 -15.793 1.00 1.67 H new ATOM 0 HB3 SER A 25 3.383 5.160 -15.930 1.00 1.67 H new ATOM 0 HG SER A 25 2.957 7.417 -15.530 1.00 2.07 H new ATOM 384 N TYR A 26 2.119 4.723 -13.285 1.00 1.39 N ATOM 385 CA TYR A 26 0.930 4.009 -12.829 1.00 1.30 C ATOM 386 C TYR A 26 -0.338 4.805 -13.145 1.00 1.36 C ATOM 387 O TYR A 26 -0.282 5.996 -13.452 1.00 1.44 O ATOM 388 CB TYR A 26 1.025 3.710 -11.318 1.00 1.15 C ATOM 389 CG TYR A 26 0.783 4.955 -10.483 1.00 1.13 C ATOM 390 CD1 TYR A 26 1.570 6.099 -10.675 1.00 1.57 C ATOM 391 CD2 TYR A 26 -0.228 4.957 -9.512 1.00 1.74 C ATOM 392 CE1 TYR A 26 1.343 7.243 -9.900 1.00 1.62 C ATOM 393 CE2 TYR A 26 -0.452 6.100 -8.737 1.00 1.73 C ATOM 394 CZ TYR A 26 0.333 7.243 -8.931 1.00 1.19 C ATOM 395 OH TYR A 26 0.110 8.371 -8.167 1.00 1.28 O ATOM 0 H TYR A 26 2.015 5.736 -13.351 1.00 1.39 H new ATOM 0 HA TYR A 26 0.875 3.061 -13.364 1.00 1.30 H new ATOM 0 HB2 TYR A 26 0.295 2.946 -11.052 1.00 1.15 H new ATOM 0 HB3 TYR A 26 2.010 3.304 -11.089 1.00 1.15 H new ATOM 0 HD1 TYR A 26 2.351 6.098 -11.421 1.00 1.57 H new ATOM 0 HD2 TYR A 26 -0.834 4.076 -9.362 1.00 1.74 H new ATOM 0 HE1 TYR A 26 1.947 8.125 -10.050 1.00 1.62 H new ATOM 0 HE2 TYR A 26 -1.231 6.101 -7.989 1.00 1.73 H new ATOM 0 HH TYR A 26 -0.336 8.118 -7.332 1.00 1.28 H new ATOM 405 N ARG A 27 -1.477 4.127 -13.069 1.00 1.34 N ATOM 406 CA ARG A 27 -2.757 4.773 -13.348 1.00 1.42 C ATOM 407 C ARG A 27 -3.864 4.150 -12.504 1.00 1.32 C ATOM 408 O ARG A 27 -4.111 2.946 -12.567 1.00 1.29 O ATOM 409 CB ARG A 27 -3.118 4.628 -14.828 1.00 1.57 C ATOM 410 CG ARG A 27 -4.091 5.739 -15.227 1.00 1.91 C ATOM 411 CD ARG A 27 -3.826 6.154 -16.676 1.00 2.15 C ATOM 412 NE ARG A 27 -4.466 5.219 -17.605 1.00 2.51 N ATOM 413 CZ ARG A 27 -4.228 5.252 -18.924 1.00 2.96 C ATOM 414 NH1 ARG A 27 -3.405 6.129 -19.446 1.00 3.26 N ATOM 415 NH2 ARG A 27 -4.827 4.393 -19.705 1.00 3.60 N ATOM 0 H ARG A 27 -1.543 3.140 -12.819 1.00 1.34 H new ATOM 0 HA ARG A 27 -2.661 5.830 -13.099 1.00 1.42 H new ATOM 0 HB2 ARG A 27 -2.218 4.682 -15.440 1.00 1.57 H new ATOM 0 HB3 ARG A 27 -3.569 3.652 -15.009 1.00 1.57 H new ATOM 0 HG2 ARG A 27 -5.119 5.393 -15.119 1.00 1.91 H new ATOM 0 HG3 ARG A 27 -3.972 6.596 -14.564 1.00 1.91 H new ATOM 0 HD2 ARG A 27 -4.205 7.162 -16.847 1.00 2.15 H new ATOM 0 HD3 ARG A 27 -2.752 6.182 -16.862 1.00 2.15 H new ATOM 0 HE ARG A 27 -5.113 4.521 -17.237 1.00 2.51 H new ATOM 0 HH11 ARG A 27 -2.931 6.804 -18.846 1.00 3.26 H new ATOM 0 HH12 ARG A 27 -3.239 6.136 -20.452 1.00 3.26 H new ATOM 0 HH21 ARG A 27 -5.469 3.706 -19.310 1.00 3.60 H new ATOM 0 HH22 ARG A 27 -4.653 4.410 -20.710 1.00 3.60 H new ATOM 429 N ARG A 28 -4.529 4.987 -11.713 1.00 1.31 N ATOM 430 CA ARG A 28 -5.612 4.510 -10.857 1.00 1.25 C ATOM 431 C ARG A 28 -6.950 4.644 -11.572 1.00 1.35 C ATOM 432 O ARG A 28 -7.187 5.598 -12.314 1.00 1.48 O ATOM 433 CB ARG A 28 -5.658 5.308 -9.553 1.00 1.26 C ATOM 434 CG ARG A 28 -6.611 4.635 -8.561 1.00 1.25 C ATOM 435 CD ARG A 28 -7.283 5.701 -7.695 1.00 1.52 C ATOM 436 NE ARG A 28 -6.324 6.280 -6.751 1.00 1.69 N ATOM 437 CZ ARG A 28 -6.698 7.134 -5.787 1.00 2.01 C ATOM 438 NH1 ARG A 28 -7.952 7.492 -5.646 1.00 2.51 N ATOM 439 NH2 ARG A 28 -5.799 7.617 -4.975 1.00 2.49 N ATOM 0 H ARG A 28 -4.341 5.987 -11.646 1.00 1.31 H new ATOM 0 HA ARG A 28 -5.425 3.461 -10.629 1.00 1.25 H new ATOM 0 HB2 ARG A 28 -4.659 5.375 -9.122 1.00 1.26 H new ATOM 0 HB3 ARG A 28 -5.988 6.328 -9.752 1.00 1.26 H new ATOM 0 HG2 ARG A 28 -7.365 4.060 -9.098 1.00 1.25 H new ATOM 0 HG3 ARG A 28 -6.062 3.933 -7.932 1.00 1.25 H new ATOM 0 HD2 ARG A 28 -7.695 6.485 -8.330 1.00 1.52 H new ATOM 0 HD3 ARG A 28 -8.118 5.261 -7.149 1.00 1.52 H new ATOM 0 HE ARG A 28 -5.339 6.025 -6.830 1.00 1.69 H new ATOM 0 HH11 ARG A 28 -8.663 7.120 -6.276 1.00 2.51 H new ATOM 0 HH12 ARG A 28 -8.217 8.143 -4.906 1.00 2.51 H new ATOM 0 HH21 ARG A 28 -4.821 7.345 -5.076 1.00 2.49 H new ATOM 0 HH22 ARG A 28 -6.074 8.267 -4.239 1.00 2.49 H new ATOM 453 N ILE A 29 -7.821 3.672 -11.336 1.00 1.33 N ATOM 454 CA ILE A 29 -9.142 3.674 -11.956 1.00 1.45 C ATOM 455 C ILE A 29 -10.226 3.797 -10.889 1.00 1.43 C ATOM 456 O ILE A 29 -10.171 3.141 -9.849 1.00 1.36 O ATOM 457 CB ILE A 29 -9.364 2.383 -12.748 1.00 1.51 C ATOM 458 CG1 ILE A 29 -8.197 2.169 -13.717 1.00 1.57 C ATOM 459 CG2 ILE A 29 -10.666 2.488 -13.541 1.00 1.67 C ATOM 460 CD1 ILE A 29 -8.331 0.799 -14.383 1.00 1.70 C ATOM 0 H ILE A 29 -7.640 2.876 -10.724 1.00 1.33 H new ATOM 0 HA ILE A 29 -9.198 4.527 -12.633 1.00 1.45 H new ATOM 0 HB ILE A 29 -9.424 1.542 -12.057 1.00 1.51 H new ATOM 0 HG12 ILE A 29 -8.190 2.954 -14.474 1.00 1.57 H new ATOM 0 HG13 ILE A 29 -7.250 2.234 -13.182 1.00 1.57 H new ATOM 0 HG21 ILE A 29 -10.824 1.569 -14.105 1.00 1.67 H new ATOM 0 HG22 ILE A 29 -11.499 2.640 -12.855 1.00 1.67 H new ATOM 0 HG23 ILE A 29 -10.605 3.330 -14.230 1.00 1.67 H new ATOM 0 HD11 ILE A 29 -7.501 0.647 -15.072 1.00 1.70 H new ATOM 0 HD12 ILE A 29 -8.317 0.021 -13.620 1.00 1.70 H new ATOM 0 HD13 ILE A 29 -9.272 0.752 -14.932 1.00 1.70 H new ATOM 472 N THR A 30 -11.212 4.646 -11.161 1.00 1.59 N ATOM 473 CA THR A 30 -12.310 4.851 -10.221 1.00 1.64 C ATOM 474 C THR A 30 -13.592 5.204 -10.968 1.00 1.87 C ATOM 475 O THR A 30 -14.437 5.945 -10.464 1.00 2.31 O ATOM 476 CB THR A 30 -11.974 5.981 -9.244 1.00 1.74 C ATOM 477 OG1 THR A 30 -10.676 5.770 -8.707 1.00 2.30 O ATOM 478 CG2 THR A 30 -13.000 5.999 -8.111 1.00 2.22 C ATOM 0 H THR A 30 -11.274 5.199 -12.016 1.00 1.59 H new ATOM 0 HA THR A 30 -12.456 3.924 -9.667 1.00 1.64 H new ATOM 0 HB THR A 30 -11.999 6.936 -9.769 1.00 1.74 H new ATOM 0 HG1 THR A 30 -10.459 6.493 -8.083 1.00 2.30 H new ATOM 0 HG21 THR A 30 -12.760 6.804 -7.416 1.00 2.22 H new ATOM 0 HG22 THR A 30 -13.996 6.161 -8.524 1.00 2.22 H new ATOM 0 HG23 THR A 30 -12.977 5.045 -7.584 1.00 2.22 H new ATOM 486 N SER A 31 -13.727 4.667 -12.178 1.00 2.05 N ATOM 487 CA SER A 31 -14.908 4.931 -12.990 1.00 2.29 C ATOM 488 C SER A 31 -16.134 4.255 -12.384 1.00 2.24 C ATOM 489 O SER A 31 -16.097 3.079 -12.021 1.00 2.70 O ATOM 490 CB SER A 31 -14.707 4.412 -14.414 1.00 3.07 C ATOM 491 OG SER A 31 -15.406 5.252 -15.322 1.00 3.47 O ATOM 0 H SER A 31 -13.039 4.052 -12.613 1.00 2.05 H new ATOM 0 HA SER A 31 -15.063 6.010 -13.016 1.00 2.29 H new ATOM 0 HB2 SER A 31 -13.645 4.394 -14.661 1.00 3.07 H new ATOM 0 HB3 SER A 31 -15.070 3.388 -14.495 1.00 3.07 H new ATOM 0 HG SER A 31 -15.278 4.923 -16.236 1.00 3.47 H new ATOM 497 N GLY A 32 -17.222 5.013 -12.282 1.00 2.23 N ATOM 498 CA GLY A 32 -18.461 4.481 -11.720 1.00 2.54 C ATOM 499 C GLY A 32 -18.968 3.294 -12.537 1.00 2.44 C ATOM 500 O GLY A 32 -19.651 2.412 -12.016 1.00 2.68 O ATOM 0 H GLY A 32 -17.272 5.988 -12.578 1.00 2.23 H new ATOM 0 HA2 GLY A 32 -18.293 4.172 -10.688 1.00 2.54 H new ATOM 0 HA3 GLY A 32 -19.220 5.263 -11.699 1.00 2.54 H new ATOM 504 N LYS A 33 -18.629 3.282 -13.825 1.00 2.37 N ATOM 505 CA LYS A 33 -19.059 2.198 -14.704 1.00 2.49 C ATOM 506 C LYS A 33 -18.339 0.901 -14.350 1.00 2.30 C ATOM 507 O LYS A 33 -18.891 -0.189 -14.490 1.00 2.48 O ATOM 508 CB LYS A 33 -18.767 2.548 -16.165 1.00 2.87 C ATOM 509 CG LYS A 33 -19.953 3.313 -16.754 1.00 3.62 C ATOM 510 CD LYS A 33 -19.865 4.785 -16.345 1.00 4.07 C ATOM 511 CE LYS A 33 -21.056 5.548 -16.927 1.00 4.74 C ATOM 512 NZ LYS A 33 -21.456 6.634 -15.988 1.00 5.35 N ATOM 0 H LYS A 33 -18.065 4.001 -14.278 1.00 2.37 H new ATOM 0 HA LYS A 33 -20.132 2.063 -14.569 1.00 2.49 H new ATOM 0 HB2 LYS A 33 -17.862 3.152 -16.231 1.00 2.87 H new ATOM 0 HB3 LYS A 33 -18.586 1.639 -16.739 1.00 2.87 H new ATOM 0 HG2 LYS A 33 -19.952 3.226 -17.841 1.00 3.62 H new ATOM 0 HG3 LYS A 33 -20.889 2.882 -16.400 1.00 3.62 H new ATOM 0 HD2 LYS A 33 -19.860 4.872 -15.258 1.00 4.07 H new ATOM 0 HD3 LYS A 33 -18.931 5.218 -16.704 1.00 4.07 H new ATOM 0 HE2 LYS A 33 -20.793 5.970 -17.897 1.00 4.74 H new ATOM 0 HE3 LYS A 33 -21.892 4.868 -17.091 1.00 4.74 H new ATOM 0 HZ1 LYS A 33 -22.266 7.153 -16.383 1.00 5.35 H new ATOM 0 HZ2 LYS A 33 -21.723 6.220 -15.072 1.00 5.35 H new ATOM 0 HZ3 LYS A 33 -20.658 7.287 -15.853 1.00 5.35 H new ATOM 526 N CYS A 34 -17.097 1.031 -13.890 1.00 2.10 N ATOM 527 CA CYS A 34 -16.310 -0.142 -13.520 1.00 1.97 C ATOM 528 C CYS A 34 -16.886 -0.794 -12.258 1.00 2.00 C ATOM 529 O CYS A 34 -17.465 -0.111 -11.414 1.00 2.06 O ATOM 530 CB CYS A 34 -14.850 0.246 -13.260 1.00 1.79 C ATOM 531 SG CYS A 34 -13.896 0.103 -14.793 1.00 1.82 S ATOM 0 H CYS A 34 -16.619 1.924 -13.766 1.00 2.10 H new ATOM 0 HA CYS A 34 -16.352 -0.849 -14.349 1.00 1.97 H new ATOM 0 HB2 CYS A 34 -14.797 1.267 -12.882 1.00 1.79 H new ATOM 0 HB3 CYS A 34 -14.423 -0.401 -12.493 1.00 1.79 H new ATOM 0 HG CYS A 34 -12.660 0.435 -14.567 1.00 1.82 H new ATOM 536 N PRO A 35 -16.740 -2.123 -12.108 1.00 2.03 N ATOM 537 CA PRO A 35 -17.265 -2.835 -10.930 1.00 2.12 C ATOM 538 C PRO A 35 -16.301 -2.800 -9.745 1.00 1.98 C ATOM 539 O PRO A 35 -16.715 -2.869 -8.588 1.00 2.08 O ATOM 540 CB PRO A 35 -17.414 -4.258 -11.455 1.00 2.27 C ATOM 541 CG PRO A 35 -16.447 -4.409 -12.626 1.00 2.22 C ATOM 542 CD PRO A 35 -16.055 -3.001 -13.087 1.00 2.06 C ATOM 0 HA PRO A 35 -18.185 -2.393 -10.549 1.00 2.12 H new ATOM 0 HB2 PRO A 35 -17.188 -4.983 -10.673 1.00 2.27 H new ATOM 0 HB3 PRO A 35 -18.439 -4.445 -11.776 1.00 2.27 H new ATOM 0 HG2 PRO A 35 -15.564 -4.973 -12.324 1.00 2.22 H new ATOM 0 HG3 PRO A 35 -16.915 -4.962 -13.440 1.00 2.22 H new ATOM 0 HD2 PRO A 35 -14.975 -2.858 -13.070 1.00 2.06 H new ATOM 0 HD3 PRO A 35 -16.387 -2.804 -14.106 1.00 2.06 H new ATOM 550 N GLN A 36 -15.011 -2.699 -10.050 1.00 1.80 N ATOM 551 CA GLN A 36 -13.993 -2.664 -9.004 1.00 1.69 C ATOM 552 C GLN A 36 -12.986 -1.550 -9.270 1.00 1.54 C ATOM 553 O GLN A 36 -12.427 -1.446 -10.362 1.00 1.55 O ATOM 554 CB GLN A 36 -13.245 -3.998 -8.937 1.00 1.77 C ATOM 555 CG GLN A 36 -14.247 -5.151 -8.823 1.00 1.97 C ATOM 556 CD GLN A 36 -14.741 -5.254 -7.384 1.00 2.66 C ATOM 557 OE1 GLN A 36 -15.136 -4.255 -6.783 1.00 3.13 O ATOM 558 NE2 GLN A 36 -14.742 -6.416 -6.790 1.00 3.28 N ATOM 0 H GLN A 36 -14.648 -2.641 -11.001 1.00 1.80 H new ATOM 0 HA GLN A 36 -14.498 -2.479 -8.056 1.00 1.69 H new ATOM 0 HB2 GLN A 36 -12.630 -4.125 -9.828 1.00 1.77 H new ATOM 0 HB3 GLN A 36 -12.571 -4.004 -8.081 1.00 1.77 H new ATOM 0 HG2 GLN A 36 -15.088 -4.984 -9.496 1.00 1.97 H new ATOM 0 HG3 GLN A 36 -13.777 -6.087 -9.125 1.00 1.97 H new ATOM 0 HE21 GLN A 36 -14.415 -7.244 -7.288 1.00 3.28 H new ATOM 0 HE22 GLN A 36 -15.070 -6.497 -5.828 1.00 3.28 H new ATOM 567 N LYS A 37 -12.752 -0.724 -8.253 1.00 1.47 N ATOM 568 CA LYS A 37 -11.799 0.374 -8.380 1.00 1.36 C ATOM 569 C LYS A 37 -10.398 -0.116 -8.033 1.00 1.24 C ATOM 570 O LYS A 37 -10.081 -0.359 -6.868 1.00 1.26 O ATOM 571 CB LYS A 37 -12.175 1.525 -7.444 1.00 1.41 C ATOM 572 CG LYS A 37 -13.579 2.025 -7.788 1.00 2.00 C ATOM 573 CD LYS A 37 -14.618 1.180 -7.049 1.00 2.27 C ATOM 574 CE LYS A 37 -15.818 2.052 -6.676 1.00 2.94 C ATOM 575 NZ LYS A 37 -15.641 2.578 -5.293 1.00 3.31 N ATOM 0 H LYS A 37 -13.204 -0.793 -7.341 1.00 1.47 H new ATOM 0 HA LYS A 37 -11.822 0.732 -9.409 1.00 1.36 H new ATOM 0 HB2 LYS A 37 -12.141 1.191 -6.407 1.00 1.41 H new ATOM 0 HB3 LYS A 37 -11.454 2.337 -7.541 1.00 1.41 H new ATOM 0 HG2 LYS A 37 -13.682 3.073 -7.508 1.00 2.00 H new ATOM 0 HG3 LYS A 37 -13.744 1.965 -8.864 1.00 2.00 H new ATOM 0 HD2 LYS A 37 -14.940 0.350 -7.678 1.00 2.27 H new ATOM 0 HD3 LYS A 37 -14.177 0.747 -6.151 1.00 2.27 H new ATOM 0 HE2 LYS A 37 -15.914 2.878 -7.381 1.00 2.94 H new ATOM 0 HE3 LYS A 37 -16.737 1.470 -6.740 1.00 2.94 H new ATOM 0 HZ1 LYS A 37 -16.457 3.171 -5.040 1.00 3.31 H new ATOM 0 HZ2 LYS A 37 -15.570 1.783 -4.626 1.00 3.31 H new ATOM 0 HZ3 LYS A 37 -14.772 3.147 -5.247 1.00 3.31 H new ATOM 589 N ALA A 38 -9.565 -0.272 -9.057 1.00 1.19 N ATOM 590 CA ALA A 38 -8.202 -0.752 -8.847 1.00 1.12 C ATOM 591 C ALA A 38 -7.184 0.197 -9.474 1.00 1.08 C ATOM 592 O ALA A 38 -7.535 1.246 -10.014 1.00 1.13 O ATOM 593 CB ALA A 38 -8.034 -2.142 -9.467 1.00 1.22 C ATOM 0 H ALA A 38 -9.805 -0.076 -10.029 1.00 1.19 H new ATOM 0 HA ALA A 38 -8.026 -0.800 -7.772 1.00 1.12 H new ATOM 0 HB1 ALA A 38 -7.014 -2.492 -9.305 1.00 1.22 H new ATOM 0 HB2 ALA A 38 -8.734 -2.835 -9.000 1.00 1.22 H new ATOM 0 HB3 ALA A 38 -8.234 -2.090 -10.537 1.00 1.22 H new ATOM 599 N VAL A 39 -5.914 -0.195 -9.391 1.00 1.06 N ATOM 600 CA VAL A 39 -4.830 0.608 -9.949 1.00 1.05 C ATOM 601 C VAL A 39 -4.091 -0.191 -11.021 1.00 1.10 C ATOM 602 O VAL A 39 -4.141 -1.421 -11.048 1.00 1.14 O ATOM 603 CB VAL A 39 -3.833 1.008 -8.844 1.00 0.95 C ATOM 604 CG1 VAL A 39 -2.679 1.827 -9.435 1.00 0.89 C ATOM 605 CG2 VAL A 39 -4.550 1.850 -7.784 1.00 0.98 C ATOM 0 H VAL A 39 -5.612 -1.061 -8.944 1.00 1.06 H new ATOM 0 HA VAL A 39 -5.259 1.508 -10.389 1.00 1.05 H new ATOM 0 HB VAL A 39 -3.434 0.100 -8.392 1.00 0.95 H new ATOM 0 HG11 VAL A 39 -1.984 2.101 -8.642 1.00 0.89 H new ATOM 0 HG12 VAL A 39 -2.157 1.232 -10.185 1.00 0.89 H new ATOM 0 HG13 VAL A 39 -3.074 2.730 -9.899 1.00 0.89 H new ATOM 0 HG21 VAL A 39 -3.843 2.132 -7.004 1.00 0.98 H new ATOM 0 HG22 VAL A 39 -4.956 2.749 -8.247 1.00 0.98 H new ATOM 0 HG23 VAL A 39 -5.362 1.269 -7.346 1.00 0.98 H new ATOM 615 N ILE A 40 -3.395 0.530 -11.891 1.00 1.16 N ATOM 616 CA ILE A 40 -2.629 -0.109 -12.956 1.00 1.25 C ATOM 617 C ILE A 40 -1.190 0.389 -12.912 1.00 1.21 C ATOM 618 O ILE A 40 -0.940 1.592 -12.845 1.00 1.20 O ATOM 619 CB ILE A 40 -3.222 0.200 -14.334 1.00 1.40 C ATOM 620 CG1 ILE A 40 -4.740 -0.007 -14.307 1.00 1.45 C ATOM 621 CG2 ILE A 40 -2.602 -0.743 -15.367 1.00 1.53 C ATOM 622 CD1 ILE A 40 -5.343 0.442 -15.639 1.00 1.73 C ATOM 0 H ILE A 40 -3.344 1.549 -11.882 1.00 1.16 H new ATOM 0 HA ILE A 40 -2.665 -1.187 -12.799 1.00 1.25 H new ATOM 0 HB ILE A 40 -3.007 1.236 -14.597 1.00 1.40 H new ATOM 0 HG12 ILE A 40 -4.971 -1.057 -14.127 1.00 1.45 H new ATOM 0 HG13 ILE A 40 -5.180 0.561 -13.487 1.00 1.45 H new ATOM 0 HG21 ILE A 40 -3.019 -0.529 -16.351 1.00 1.53 H new ATOM 0 HG22 ILE A 40 -1.522 -0.597 -15.391 1.00 1.53 H new ATOM 0 HG23 ILE A 40 -2.823 -1.775 -15.096 1.00 1.53 H new ATOM 0 HD11 ILE A 40 -6.423 0.294 -15.618 1.00 1.73 H new ATOM 0 HD12 ILE A 40 -5.125 1.498 -15.800 1.00 1.73 H new ATOM 0 HD13 ILE A 40 -4.912 -0.145 -16.450 1.00 1.73 H new ATOM 634 N PHE A 41 -0.248 -0.543 -12.936 1.00 1.24 N ATOM 635 CA PHE A 41 1.162 -0.172 -12.881 1.00 1.23 C ATOM 636 C PHE A 41 1.829 -0.354 -14.238 1.00 1.38 C ATOM 637 O PHE A 41 1.485 -1.254 -15.005 1.00 1.49 O ATOM 638 CB PHE A 41 1.901 -1.027 -11.851 1.00 1.17 C ATOM 639 CG PHE A 41 1.535 -0.566 -10.462 1.00 1.03 C ATOM 640 CD1 PHE A 41 1.811 0.748 -10.071 1.00 1.01 C ATOM 641 CD2 PHE A 41 0.922 -1.449 -9.568 1.00 0.96 C ATOM 642 CE1 PHE A 41 1.471 1.181 -8.786 1.00 0.93 C ATOM 643 CE2 PHE A 41 0.583 -1.017 -8.280 1.00 0.87 C ATOM 644 CZ PHE A 41 0.857 0.299 -7.890 1.00 0.85 C ATOM 0 H PHE A 41 -0.427 -1.546 -12.992 1.00 1.24 H new ATOM 0 HA PHE A 41 1.213 0.878 -12.594 1.00 1.23 H new ATOM 0 HB2 PHE A 41 1.639 -2.077 -11.978 1.00 1.17 H new ATOM 0 HB3 PHE A 41 2.978 -0.947 -12.001 1.00 1.17 H new ATOM 0 HD1 PHE A 41 2.287 1.428 -10.762 1.00 1.01 H new ATOM 0 HD2 PHE A 41 0.710 -2.464 -9.871 1.00 0.96 H new ATOM 0 HE1 PHE A 41 1.682 2.196 -8.485 1.00 0.93 H new ATOM 0 HE2 PHE A 41 0.111 -1.699 -7.588 1.00 0.87 H new ATOM 0 HZ PHE A 41 0.594 0.634 -6.897 1.00 0.85 H new ATOM 654 N LYS A 42 2.796 0.512 -14.511 1.00 1.40 N ATOM 655 CA LYS A 42 3.534 0.452 -15.768 1.00 1.55 C ATOM 656 C LYS A 42 4.994 0.135 -15.477 1.00 1.55 C ATOM 657 O LYS A 42 5.626 0.781 -14.644 1.00 1.50 O ATOM 658 CB LYS A 42 3.459 1.788 -16.523 1.00 1.64 C ATOM 659 CG LYS A 42 2.029 2.340 -16.491 1.00 2.00 C ATOM 660 CD LYS A 42 1.090 1.387 -17.234 1.00 2.06 C ATOM 661 CE LYS A 42 -0.351 1.649 -16.797 1.00 2.75 C ATOM 662 NZ LYS A 42 -0.947 2.708 -17.660 1.00 2.95 N ATOM 0 H LYS A 42 3.087 1.261 -13.883 1.00 1.40 H new ATOM 0 HA LYS A 42 3.087 -0.325 -16.389 1.00 1.55 H new ATOM 0 HB2 LYS A 42 4.143 2.507 -16.072 1.00 1.64 H new ATOM 0 HB3 LYS A 42 3.779 1.648 -17.556 1.00 1.64 H new ATOM 0 HG2 LYS A 42 1.699 2.460 -15.459 1.00 2.00 H new ATOM 0 HG3 LYS A 42 2.000 3.327 -16.952 1.00 2.00 H new ATOM 0 HD2 LYS A 42 1.187 1.530 -18.310 1.00 2.06 H new ATOM 0 HD3 LYS A 42 1.363 0.353 -17.024 1.00 2.06 H new ATOM 0 HE2 LYS A 42 -0.937 0.733 -16.870 1.00 2.75 H new ATOM 0 HE3 LYS A 42 -0.375 1.960 -15.753 1.00 2.75 H new ATOM 0 HZ1 LYS A 42 -1.868 2.995 -17.271 1.00 2.95 H new ATOM 0 HZ2 LYS A 42 -0.312 3.531 -17.689 1.00 2.95 H new ATOM 0 HZ3 LYS A 42 -1.078 2.338 -18.623 1.00 2.95 H new ATOM 676 N THR A 43 5.523 -0.869 -16.164 1.00 1.64 N ATOM 677 CA THR A 43 6.915 -1.260 -15.959 1.00 1.67 C ATOM 678 C THR A 43 7.798 -0.647 -17.046 1.00 1.80 C ATOM 679 O THR A 43 7.371 0.254 -17.770 1.00 1.84 O ATOM 680 CB THR A 43 7.050 -2.787 -15.987 1.00 1.74 C ATOM 681 OG1 THR A 43 6.789 -3.263 -17.300 1.00 1.89 O ATOM 682 CG2 THR A 43 6.048 -3.407 -15.009 1.00 1.67 C ATOM 0 H THR A 43 5.020 -1.421 -16.858 1.00 1.64 H new ATOM 0 HA THR A 43 7.237 -0.893 -14.984 1.00 1.67 H new ATOM 0 HB THR A 43 8.062 -3.067 -15.695 1.00 1.74 H new ATOM 0 HG1 THR A 43 6.877 -4.239 -17.318 1.00 1.89 H new ATOM 0 HG21 THR A 43 6.144 -4.493 -15.029 1.00 1.67 H new ATOM 0 HG22 THR A 43 6.250 -3.043 -14.002 1.00 1.67 H new ATOM 0 HG23 THR A 43 5.035 -3.127 -15.299 1.00 1.67 H new ATOM 690 N LYS A 44 9.032 -1.136 -17.155 1.00 1.88 N ATOM 691 CA LYS A 44 9.960 -0.618 -18.158 1.00 2.01 C ATOM 692 C LYS A 44 9.948 -1.486 -19.416 1.00 2.17 C ATOM 693 O LYS A 44 10.943 -1.569 -20.136 1.00 2.32 O ATOM 694 CB LYS A 44 11.383 -0.581 -17.598 1.00 2.03 C ATOM 695 CG LYS A 44 11.603 0.729 -16.841 1.00 2.23 C ATOM 696 CD LYS A 44 13.025 0.762 -16.278 1.00 2.47 C ATOM 697 CE LYS A 44 13.465 2.215 -16.088 1.00 2.77 C ATOM 698 NZ LYS A 44 12.652 2.843 -15.009 1.00 3.19 N ATOM 0 H LYS A 44 9.409 -1.881 -16.569 1.00 1.88 H new ATOM 0 HA LYS A 44 9.637 0.391 -18.416 1.00 2.01 H new ATOM 0 HB2 LYS A 44 11.545 -1.429 -16.932 1.00 2.03 H new ATOM 0 HB3 LYS A 44 12.106 -0.670 -18.409 1.00 2.03 H new ATOM 0 HG2 LYS A 44 11.445 1.577 -17.507 1.00 2.23 H new ATOM 0 HG3 LYS A 44 10.878 0.820 -16.032 1.00 2.23 H new ATOM 0 HD2 LYS A 44 13.063 0.232 -15.326 1.00 2.47 H new ATOM 0 HD3 LYS A 44 13.708 0.250 -16.956 1.00 2.47 H new ATOM 0 HE2 LYS A 44 14.523 2.255 -15.831 1.00 2.77 H new ATOM 0 HE3 LYS A 44 13.342 2.768 -17.019 1.00 2.77 H new ATOM 0 HZ1 LYS A 44 13.038 3.783 -14.786 1.00 3.19 H new ATOM 0 HZ2 LYS A 44 11.667 2.940 -15.328 1.00 3.19 H new ATOM 0 HZ3 LYS A 44 12.683 2.245 -14.159 1.00 3.19 H new ATOM 712 N LEU A 45 8.811 -2.130 -19.678 1.00 2.17 N ATOM 713 CA LEU A 45 8.687 -2.983 -20.855 1.00 2.34 C ATOM 714 C LEU A 45 7.480 -2.574 -21.707 1.00 2.39 C ATOM 715 O LEU A 45 7.004 -3.351 -22.535 1.00 2.52 O ATOM 716 CB LEU A 45 8.522 -4.443 -20.425 1.00 2.37 C ATOM 717 CG LEU A 45 9.882 -5.144 -20.443 1.00 2.46 C ATOM 718 CD1 LEU A 45 9.901 -6.248 -19.384 1.00 2.44 C ATOM 719 CD2 LEU A 45 10.120 -5.759 -21.824 1.00 2.68 C ATOM 0 H LEU A 45 7.973 -2.078 -19.098 1.00 2.17 H new ATOM 0 HA LEU A 45 9.593 -2.869 -21.450 1.00 2.34 H new ATOM 0 HB2 LEU A 45 8.091 -4.491 -19.425 1.00 2.37 H new ATOM 0 HB3 LEU A 45 7.830 -4.953 -21.095 1.00 2.37 H new ATOM 0 HG LEU A 45 10.667 -4.419 -20.227 1.00 2.46 H new ATOM 0 HD11 LEU A 45 10.870 -6.748 -19.397 1.00 2.44 H new ATOM 0 HD12 LEU A 45 9.731 -5.811 -18.400 1.00 2.44 H new ATOM 0 HD13 LEU A 45 9.116 -6.973 -19.600 1.00 2.44 H new ATOM 0 HD21 LEU A 45 11.089 -6.259 -21.838 1.00 2.68 H new ATOM 0 HD22 LEU A 45 9.335 -6.484 -22.040 1.00 2.68 H new ATOM 0 HD23 LEU A 45 10.106 -4.973 -22.579 1.00 2.68 H new ATOM 731 N ALA A 46 6.988 -1.351 -21.501 1.00 2.31 N ATOM 732 CA ALA A 46 5.839 -0.863 -22.263 1.00 2.37 C ATOM 733 C ALA A 46 4.624 -1.761 -22.040 1.00 2.36 C ATOM 734 O ALA A 46 3.824 -1.987 -22.948 1.00 2.48 O ATOM 735 CB ALA A 46 6.166 -0.825 -23.757 1.00 2.57 C ATOM 0 H ALA A 46 7.362 -0.688 -20.822 1.00 2.31 H new ATOM 0 HA ALA A 46 5.610 0.144 -21.915 1.00 2.37 H new ATOM 0 HB1 ALA A 46 5.300 -0.460 -24.310 1.00 2.57 H new ATOM 0 HB2 ALA A 46 7.013 -0.160 -23.927 1.00 2.57 H new ATOM 0 HB3 ALA A 46 6.418 -1.828 -24.100 1.00 2.57 H new ATOM 741 N LYS A 47 4.498 -2.275 -20.819 1.00 2.22 N ATOM 742 CA LYS A 47 3.378 -3.150 -20.486 1.00 2.20 C ATOM 743 C LYS A 47 2.640 -2.635 -19.254 1.00 2.02 C ATOM 744 O LYS A 47 3.239 -2.043 -18.355 1.00 1.89 O ATOM 745 CB LYS A 47 3.873 -4.572 -20.211 1.00 2.26 C ATOM 746 CG LYS A 47 4.331 -5.216 -21.521 1.00 2.67 C ATOM 747 CD LYS A 47 5.184 -6.448 -21.214 1.00 2.87 C ATOM 748 CE LYS A 47 4.295 -7.692 -21.190 1.00 3.20 C ATOM 749 NZ LYS A 47 3.840 -7.948 -19.794 1.00 3.49 N ATOM 0 H LYS A 47 5.149 -2.104 -20.053 1.00 2.22 H new ATOM 0 HA LYS A 47 2.697 -3.159 -21.337 1.00 2.20 H new ATOM 0 HB2 LYS A 47 4.696 -4.550 -19.497 1.00 2.26 H new ATOM 0 HB3 LYS A 47 3.077 -5.165 -19.761 1.00 2.26 H new ATOM 0 HG2 LYS A 47 3.466 -5.500 -22.121 1.00 2.67 H new ATOM 0 HG3 LYS A 47 4.906 -4.500 -22.109 1.00 2.67 H new ATOM 0 HD2 LYS A 47 5.964 -6.560 -21.967 1.00 2.87 H new ATOM 0 HD3 LYS A 47 5.684 -6.327 -20.253 1.00 2.87 H new ATOM 0 HE2 LYS A 47 3.435 -7.551 -21.844 1.00 3.20 H new ATOM 0 HE3 LYS A 47 4.845 -8.553 -21.569 1.00 3.20 H new ATOM 0 HZ1 LYS A 47 4.330 -8.784 -19.417 1.00 3.49 H new ATOM 0 HZ2 LYS A 47 4.058 -7.122 -19.201 1.00 3.49 H new ATOM 0 HZ3 LYS A 47 2.814 -8.117 -19.789 1.00 3.49 H new ATOM 763 N ASP A 48 1.331 -2.868 -19.225 1.00 2.03 N ATOM 764 CA ASP A 48 0.510 -2.426 -18.100 1.00 1.88 C ATOM 765 C ASP A 48 -0.031 -3.629 -17.336 1.00 1.86 C ATOM 766 O ASP A 48 -0.434 -4.629 -17.929 1.00 2.00 O ATOM 767 CB ASP A 48 -0.671 -1.580 -18.588 1.00 1.92 C ATOM 768 CG ASP A 48 -0.162 -0.348 -19.334 1.00 1.98 C ATOM 769 OD1 ASP A 48 0.903 -0.426 -19.924 1.00 2.28 O ATOM 770 OD2 ASP A 48 -0.850 0.659 -19.306 1.00 2.27 O ATOM 0 H ASP A 48 0.819 -3.356 -19.960 1.00 2.03 H new ATOM 0 HA ASP A 48 1.139 -1.824 -17.445 1.00 1.88 H new ATOM 0 HB2 ASP A 48 -1.308 -2.174 -19.243 1.00 1.92 H new ATOM 0 HB3 ASP A 48 -1.284 -1.274 -17.740 1.00 1.92 H new ATOM 775 N ILE A 49 -0.034 -3.521 -16.011 1.00 1.70 N ATOM 776 CA ILE A 49 -0.527 -4.607 -15.168 1.00 1.69 C ATOM 777 C ILE A 49 -1.592 -4.089 -14.211 1.00 1.56 C ATOM 778 O ILE A 49 -1.676 -2.893 -13.933 1.00 1.46 O ATOM 779 CB ILE A 49 0.615 -5.226 -14.354 1.00 1.66 C ATOM 780 CG1 ILE A 49 1.742 -5.640 -15.298 1.00 1.80 C ATOM 781 CG2 ILE A 49 0.115 -6.461 -13.600 1.00 1.71 C ATOM 782 CD1 ILE A 49 2.623 -4.428 -15.587 1.00 2.11 C ATOM 0 H ILE A 49 0.296 -2.702 -15.501 1.00 1.70 H new ATOM 0 HA ILE A 49 -0.956 -5.368 -15.820 1.00 1.69 H new ATOM 0 HB ILE A 49 0.979 -4.490 -13.637 1.00 1.66 H new ATOM 0 HG12 ILE A 49 2.335 -6.437 -14.849 1.00 1.80 H new ATOM 0 HG13 ILE A 49 1.329 -6.034 -16.226 1.00 1.80 H new ATOM 0 HG21 ILE A 49 0.934 -6.893 -13.025 1.00 1.71 H new ATOM 0 HG22 ILE A 49 -0.690 -6.173 -12.924 1.00 1.71 H new ATOM 0 HG23 ILE A 49 -0.255 -7.197 -14.313 1.00 1.71 H new ATOM 0 HD11 ILE A 49 3.430 -4.717 -16.261 1.00 2.11 H new ATOM 0 HD12 ILE A 49 2.024 -3.646 -16.053 1.00 2.11 H new ATOM 0 HD13 ILE A 49 3.045 -4.055 -14.654 1.00 2.11 H new ATOM 794 N CYS A 50 -2.399 -5.012 -13.710 1.00 1.60 N ATOM 795 CA CYS A 50 -3.463 -4.657 -12.774 1.00 1.51 C ATOM 796 C CYS A 50 -2.964 -4.787 -11.339 1.00 1.38 C ATOM 797 O CYS A 50 -2.180 -5.679 -11.017 1.00 1.44 O ATOM 798 CB CYS A 50 -4.678 -5.566 -12.962 1.00 1.63 C ATOM 799 SG CYS A 50 -5.447 -5.227 -14.564 1.00 1.82 S ATOM 0 H CYS A 50 -2.341 -6.006 -13.932 1.00 1.60 H new ATOM 0 HA CYS A 50 -3.755 -3.626 -12.972 1.00 1.51 H new ATOM 0 HB2 CYS A 50 -4.375 -6.611 -12.907 1.00 1.63 H new ATOM 0 HB3 CYS A 50 -5.397 -5.400 -12.160 1.00 1.63 H new ATOM 804 N ALA A 51 -3.427 -3.885 -10.483 1.00 1.23 N ATOM 805 CA ALA A 51 -3.018 -3.902 -9.079 1.00 1.13 C ATOM 806 C ALA A 51 -4.123 -3.344 -8.189 1.00 1.06 C ATOM 807 O ALA A 51 -4.752 -2.339 -8.513 1.00 1.05 O ATOM 808 CB ALA A 51 -1.756 -3.061 -8.885 1.00 1.03 C ATOM 0 H ALA A 51 -4.078 -3.140 -10.729 1.00 1.23 H new ATOM 0 HA ALA A 51 -2.818 -4.937 -8.801 1.00 1.13 H new ATOM 0 HB1 ALA A 51 -1.462 -3.082 -7.835 1.00 1.03 H new ATOM 0 HB2 ALA A 51 -0.950 -3.468 -9.496 1.00 1.03 H new ATOM 0 HB3 ALA A 51 -1.955 -2.032 -9.185 1.00 1.03 H new ATOM 814 N ASP A 52 -4.347 -4.007 -7.057 1.00 1.07 N ATOM 815 CA ASP A 52 -5.373 -3.564 -6.120 1.00 1.06 C ATOM 816 C ASP A 52 -4.774 -2.580 -5.110 1.00 0.96 C ATOM 817 O ASP A 52 -3.592 -2.675 -4.780 1.00 0.93 O ATOM 818 CB ASP A 52 -5.969 -4.758 -5.363 1.00 1.20 C ATOM 819 CG ASP A 52 -4.859 -5.639 -4.787 1.00 1.59 C ATOM 820 OD1 ASP A 52 -3.742 -5.160 -4.667 1.00 2.22 O ATOM 821 OD2 ASP A 52 -5.143 -6.784 -4.475 1.00 2.15 O ATOM 0 H ASP A 52 -3.838 -4.843 -6.770 1.00 1.07 H new ATOM 0 HA ASP A 52 -6.162 -3.073 -6.690 1.00 1.06 H new ATOM 0 HB2 ASP A 52 -6.612 -4.401 -4.558 1.00 1.20 H new ATOM 0 HB3 ASP A 52 -6.595 -5.345 -6.035 1.00 1.20 H new ATOM 826 N PRO A 53 -5.569 -1.619 -4.609 1.00 0.98 N ATOM 827 CA PRO A 53 -5.070 -0.623 -3.639 1.00 1.00 C ATOM 828 C PRO A 53 -5.039 -1.127 -2.192 1.00 1.09 C ATOM 829 O PRO A 53 -4.814 -0.351 -1.264 1.00 1.21 O ATOM 830 CB PRO A 53 -6.083 0.507 -3.790 1.00 1.10 C ATOM 831 CG PRO A 53 -7.366 -0.110 -4.336 1.00 1.13 C ATOM 832 CD PRO A 53 -6.998 -1.458 -4.965 1.00 1.07 C ATOM 0 HA PRO A 53 -4.035 -0.346 -3.838 1.00 1.00 H new ATOM 0 HB2 PRO A 53 -6.266 0.991 -2.830 1.00 1.10 H new ATOM 0 HB3 PRO A 53 -5.706 1.274 -4.467 1.00 1.10 H new ATOM 0 HG2 PRO A 53 -8.096 -0.246 -3.538 1.00 1.13 H new ATOM 0 HG3 PRO A 53 -7.822 0.547 -5.077 1.00 1.13 H new ATOM 0 HD2 PRO A 53 -7.607 -2.269 -4.564 1.00 1.07 H new ATOM 0 HD3 PRO A 53 -7.146 -1.452 -6.045 1.00 1.07 H new ATOM 840 N LYS A 54 -5.264 -2.427 -2.003 1.00 1.09 N ATOM 841 CA LYS A 54 -5.251 -2.995 -0.657 1.00 1.23 C ATOM 842 C LYS A 54 -4.034 -3.900 -0.445 1.00 1.25 C ATOM 843 O LYS A 54 -4.008 -4.707 0.483 1.00 1.42 O ATOM 844 CB LYS A 54 -6.521 -3.813 -0.415 1.00 1.34 C ATOM 845 CG LYS A 54 -6.881 -3.772 1.072 1.00 1.87 C ATOM 846 CD LYS A 54 -8.376 -4.050 1.243 1.00 2.30 C ATOM 847 CE LYS A 54 -9.187 -2.858 0.724 1.00 2.83 C ATOM 848 NZ LYS A 54 -10.361 -3.356 -0.047 1.00 3.39 N ATOM 0 H LYS A 54 -5.454 -3.095 -2.750 1.00 1.09 H new ATOM 0 HA LYS A 54 -5.201 -2.164 0.047 1.00 1.23 H new ATOM 0 HB2 LYS A 54 -7.342 -3.413 -1.010 1.00 1.34 H new ATOM 0 HB3 LYS A 54 -6.368 -4.844 -0.735 1.00 1.34 H new ATOM 0 HG2 LYS A 54 -6.298 -4.513 1.619 1.00 1.87 H new ATOM 0 HG3 LYS A 54 -6.631 -2.797 1.491 1.00 1.87 H new ATOM 0 HD2 LYS A 54 -8.652 -4.954 0.700 1.00 2.30 H new ATOM 0 HD3 LYS A 54 -8.605 -4.228 2.294 1.00 2.30 H new ATOM 0 HE2 LYS A 54 -9.521 -2.241 1.558 1.00 2.83 H new ATOM 0 HE3 LYS A 54 -8.563 -2.228 0.091 1.00 2.83 H new ATOM 0 HZ1 LYS A 54 -10.913 -2.548 -0.400 1.00 3.39 H new ATOM 0 HZ2 LYS A 54 -10.031 -3.928 -0.851 1.00 3.39 H new ATOM 0 HZ3 LYS A 54 -10.960 -3.940 0.571 1.00 3.39 H new ATOM 862 N LYS A 55 -3.024 -3.763 -1.307 1.00 1.14 N ATOM 863 CA LYS A 55 -1.822 -4.585 -1.180 1.00 1.19 C ATOM 864 C LYS A 55 -0.699 -3.790 -0.516 1.00 1.18 C ATOM 865 O LYS A 55 -0.832 -2.593 -0.260 1.00 1.12 O ATOM 866 CB LYS A 55 -1.360 -5.074 -2.563 1.00 1.15 C ATOM 867 CG LYS A 55 -1.367 -6.607 -2.611 1.00 1.31 C ATOM 868 CD LYS A 55 -2.790 -7.128 -2.395 1.00 1.80 C ATOM 869 CE LYS A 55 -2.929 -8.515 -3.025 1.00 2.02 C ATOM 870 NZ LYS A 55 -4.091 -9.224 -2.418 1.00 2.31 N ATOM 0 H LYS A 55 -3.014 -3.104 -2.085 1.00 1.14 H new ATOM 0 HA LYS A 55 -2.062 -5.447 -0.558 1.00 1.19 H new ATOM 0 HB2 LYS A 55 -2.017 -4.675 -3.336 1.00 1.15 H new ATOM 0 HB3 LYS A 55 -0.358 -4.701 -2.773 1.00 1.15 H new ATOM 0 HG2 LYS A 55 -0.986 -6.951 -3.573 1.00 1.31 H new ATOM 0 HG3 LYS A 55 -0.704 -7.007 -1.844 1.00 1.31 H new ATOM 0 HD2 LYS A 55 -3.012 -7.178 -1.329 1.00 1.80 H new ATOM 0 HD3 LYS A 55 -3.511 -6.442 -2.839 1.00 1.80 H new ATOM 0 HE2 LYS A 55 -3.067 -8.424 -4.102 1.00 2.02 H new ATOM 0 HE3 LYS A 55 -2.016 -9.090 -2.868 1.00 2.02 H new ATOM 0 HZ1 LYS A 55 -4.185 -10.167 -2.847 1.00 2.31 H new ATOM 0 HZ2 LYS A 55 -3.941 -9.323 -1.394 1.00 2.31 H new ATOM 0 HZ3 LYS A 55 -4.959 -8.678 -2.589 1.00 2.31 H new ATOM 884 N LYS A 56 0.408 -4.475 -0.239 1.00 1.29 N ATOM 885 CA LYS A 56 1.551 -3.833 0.397 1.00 1.34 C ATOM 886 C LYS A 56 2.483 -3.238 -0.651 1.00 1.24 C ATOM 887 O LYS A 56 2.915 -2.091 -0.537 1.00 1.23 O ATOM 888 CB LYS A 56 2.330 -4.840 1.245 1.00 1.51 C ATOM 889 CG LYS A 56 1.425 -5.386 2.351 1.00 2.15 C ATOM 890 CD LYS A 56 2.155 -6.498 3.105 1.00 2.42 C ATOM 891 CE LYS A 56 1.497 -6.706 4.471 1.00 3.16 C ATOM 892 NZ LYS A 56 2.166 -5.838 5.481 1.00 3.69 N ATOM 0 H LYS A 56 0.536 -5.466 -0.444 1.00 1.29 H new ATOM 0 HA LYS A 56 1.173 -3.037 1.038 1.00 1.34 H new ATOM 0 HB2 LYS A 56 2.690 -5.657 0.619 1.00 1.51 H new ATOM 0 HB3 LYS A 56 3.207 -4.362 1.681 1.00 1.51 H new ATOM 0 HG2 LYS A 56 1.150 -4.586 3.038 1.00 2.15 H new ATOM 0 HG3 LYS A 56 0.500 -5.770 1.922 1.00 2.15 H new ATOM 0 HD2 LYS A 56 2.124 -7.423 2.530 1.00 2.42 H new ATOM 0 HD3 LYS A 56 3.206 -6.237 3.232 1.00 2.42 H new ATOM 0 HE2 LYS A 56 0.435 -6.466 4.416 1.00 3.16 H new ATOM 0 HE3 LYS A 56 1.572 -7.752 4.768 1.00 3.16 H new ATOM 0 HZ1 LYS A 56 1.720 -5.979 6.410 1.00 3.69 H new ATOM 0 HZ2 LYS A 56 3.174 -6.087 5.540 1.00 3.69 H new ATOM 0 HZ3 LYS A 56 2.072 -4.841 5.199 1.00 3.69 H new ATOM 906 N TRP A 57 2.788 -4.028 -1.675 1.00 1.22 N ATOM 907 CA TRP A 57 3.670 -3.561 -2.736 1.00 1.16 C ATOM 908 C TRP A 57 2.949 -2.529 -3.600 1.00 1.02 C ATOM 909 O TRP A 57 3.566 -1.605 -4.130 1.00 0.98 O ATOM 910 CB TRP A 57 4.162 -4.726 -3.607 1.00 1.22 C ATOM 911 CG TRP A 57 3.009 -5.428 -4.254 1.00 1.22 C ATOM 912 CD1 TRP A 57 2.298 -6.434 -3.697 1.00 1.32 C ATOM 913 CD2 TRP A 57 2.434 -5.203 -5.573 1.00 1.16 C ATOM 914 NE1 TRP A 57 1.321 -6.840 -4.589 1.00 1.33 N ATOM 915 CE2 TRP A 57 1.364 -6.109 -5.759 1.00 1.24 C ATOM 916 CE3 TRP A 57 2.735 -4.307 -6.615 1.00 1.09 C ATOM 917 CZ2 TRP A 57 0.617 -6.127 -6.938 1.00 1.26 C ATOM 918 CZ3 TRP A 57 1.985 -4.322 -7.803 1.00 1.11 C ATOM 919 CH2 TRP A 57 0.929 -5.230 -7.963 1.00 1.20 C ATOM 0 H TRP A 57 2.443 -4.981 -1.792 1.00 1.22 H new ATOM 0 HA TRP A 57 4.540 -3.098 -2.271 1.00 1.16 H new ATOM 0 HB2 TRP A 57 4.842 -4.352 -4.372 1.00 1.22 H new ATOM 0 HB3 TRP A 57 4.726 -5.430 -2.996 1.00 1.22 H new ATOM 0 HD1 TRP A 57 2.465 -6.853 -2.716 1.00 1.32 H new ATOM 0 HE1 TRP A 57 0.652 -7.587 -4.405 1.00 1.33 H new ATOM 0 HE3 TRP A 57 3.547 -3.604 -6.501 1.00 1.09 H new ATOM 0 HZ2 TRP A 57 -0.195 -6.828 -7.057 1.00 1.26 H new ATOM 0 HZ3 TRP A 57 2.223 -3.630 -8.597 1.00 1.11 H new ATOM 0 HH2 TRP A 57 0.356 -5.236 -8.879 1.00 1.20 H new ATOM 930 N VAL A 58 1.630 -2.682 -3.715 1.00 0.97 N ATOM 931 CA VAL A 58 0.837 -1.740 -4.497 1.00 0.87 C ATOM 932 C VAL A 58 0.763 -0.408 -3.758 1.00 0.89 C ATOM 933 O VAL A 58 0.863 0.659 -4.359 1.00 0.88 O ATOM 934 CB VAL A 58 -0.584 -2.275 -4.724 1.00 0.86 C ATOM 935 CG1 VAL A 58 -1.387 -1.279 -5.570 1.00 0.81 C ATOM 936 CG2 VAL A 58 -0.513 -3.619 -5.455 1.00 0.93 C ATOM 0 H VAL A 58 1.097 -3.437 -3.284 1.00 0.97 H new ATOM 0 HA VAL A 58 1.315 -1.606 -5.467 1.00 0.87 H new ATOM 0 HB VAL A 58 -1.075 -2.407 -3.760 1.00 0.86 H new ATOM 0 HG11 VAL A 58 -2.394 -1.665 -5.727 1.00 0.81 H new ATOM 0 HG12 VAL A 58 -1.442 -0.322 -5.051 1.00 0.81 H new ATOM 0 HG13 VAL A 58 -0.896 -1.142 -6.534 1.00 0.81 H new ATOM 0 HG21 VAL A 58 -1.522 -3.999 -5.616 1.00 0.93 H new ATOM 0 HG22 VAL A 58 -0.018 -3.484 -6.417 1.00 0.93 H new ATOM 0 HG23 VAL A 58 0.051 -4.331 -4.853 1.00 0.93 H new ATOM 946 N GLN A 59 0.592 -0.488 -2.443 1.00 0.99 N ATOM 947 CA GLN A 59 0.513 0.718 -1.628 1.00 1.08 C ATOM 948 C GLN A 59 1.855 1.429 -1.642 1.00 1.13 C ATOM 949 O GLN A 59 1.931 2.653 -1.749 1.00 1.21 O ATOM 950 CB GLN A 59 0.130 0.380 -0.186 1.00 1.22 C ATOM 951 CG GLN A 59 -0.349 1.646 0.527 1.00 1.67 C ATOM 952 CD GLN A 59 -1.399 1.278 1.569 1.00 2.01 C ATOM 953 OE1 GLN A 59 -1.127 0.505 2.487 1.00 2.67 O ATOM 954 NE2 GLN A 59 -2.595 1.791 1.481 1.00 2.31 N ATOM 0 H GLN A 59 0.506 -1.362 -1.925 1.00 0.99 H new ATOM 0 HA GLN A 59 -0.256 1.367 -2.047 1.00 1.08 H new ATOM 0 HB2 GLN A 59 -0.656 -0.375 -0.175 1.00 1.22 H new ATOM 0 HB3 GLN A 59 0.986 -0.043 0.339 1.00 1.22 H new ATOM 0 HG2 GLN A 59 0.493 2.147 1.005 1.00 1.67 H new ATOM 0 HG3 GLN A 59 -0.768 2.346 -0.195 1.00 1.67 H new ATOM 0 HE21 GLN A 59 -2.820 2.432 0.720 1.00 2.31 H new ATOM 0 HE22 GLN A 59 -3.305 1.551 2.173 1.00 2.31 H new ATOM 963 N ASP A 60 2.918 0.642 -1.556 1.00 1.13 N ATOM 964 CA ASP A 60 4.260 1.200 -1.590 1.00 1.20 C ATOM 965 C ASP A 60 4.566 1.680 -3.005 1.00 1.12 C ATOM 966 O ASP A 60 5.266 2.672 -3.206 1.00 1.20 O ATOM 967 CB ASP A 60 5.294 0.149 -1.173 1.00 1.26 C ATOM 968 CG ASP A 60 6.374 0.802 -0.318 1.00 1.41 C ATOM 969 OD1 ASP A 60 7.062 1.672 -0.827 1.00 1.75 O ATOM 970 OD2 ASP A 60 6.500 0.424 0.836 1.00 1.87 O ATOM 0 H ASP A 60 2.878 -0.373 -1.463 1.00 1.13 H new ATOM 0 HA ASP A 60 4.313 2.035 -0.891 1.00 1.20 H new ATOM 0 HB2 ASP A 60 4.809 -0.651 -0.614 1.00 1.26 H new ATOM 0 HB3 ASP A 60 5.742 -0.306 -2.057 1.00 1.26 H new ATOM 975 N SER A 61 4.019 0.959 -3.985 1.00 1.01 N ATOM 976 CA SER A 61 4.221 1.308 -5.384 1.00 0.96 C ATOM 977 C SER A 61 3.519 2.620 -5.712 1.00 0.98 C ATOM 978 O SER A 61 4.129 3.550 -6.240 1.00 1.05 O ATOM 979 CB SER A 61 3.675 0.207 -6.294 1.00 0.90 C ATOM 980 OG SER A 61 4.694 -0.755 -6.531 1.00 0.96 O ATOM 0 H SER A 61 3.437 0.135 -3.833 1.00 1.01 H new ATOM 0 HA SER A 61 5.292 1.418 -5.553 1.00 0.96 H new ATOM 0 HB2 SER A 61 2.811 -0.269 -5.830 1.00 0.90 H new ATOM 0 HB3 SER A 61 3.336 0.634 -7.238 1.00 0.90 H new ATOM 0 HG SER A 61 4.690 -1.420 -5.811 1.00 0.96 H new ATOM 986 N MET A 62 2.228 2.690 -5.393 1.00 0.97 N ATOM 987 CA MET A 62 1.463 3.903 -5.664 1.00 1.03 C ATOM 988 C MET A 62 2.000 5.061 -4.831 1.00 1.17 C ATOM 989 O MET A 62 2.026 6.207 -5.280 1.00 1.25 O ATOM 990 CB MET A 62 -0.026 3.699 -5.363 1.00 1.03 C ATOM 991 CG MET A 62 -0.212 3.269 -3.905 1.00 1.58 C ATOM 992 SD MET A 62 -0.487 4.728 -2.869 1.00 1.92 S ATOM 993 CE MET A 62 -2.119 4.258 -2.244 1.00 1.85 C ATOM 0 H MET A 62 1.699 1.936 -4.955 1.00 0.97 H new ATOM 0 HA MET A 62 1.571 4.136 -6.723 1.00 1.03 H new ATOM 0 HB2 MET A 62 -0.573 4.623 -5.551 1.00 1.03 H new ATOM 0 HB3 MET A 62 -0.440 2.942 -6.029 1.00 1.03 H new ATOM 0 HG2 MET A 62 -1.058 2.587 -3.822 1.00 1.58 H new ATOM 0 HG3 MET A 62 0.669 2.727 -3.560 1.00 1.58 H new ATOM 0 HE1 MET A 62 -2.395 4.913 -1.418 1.00 1.85 H new ATOM 0 HE2 MET A 62 -2.855 4.352 -3.042 1.00 1.85 H new ATOM 0 HE3 MET A 62 -2.092 3.226 -1.895 1.00 1.85 H new ATOM 1003 N LYS A 63 2.446 4.748 -3.618 1.00 1.24 N ATOM 1004 CA LYS A 63 3.001 5.770 -2.740 1.00 1.40 C ATOM 1005 C LYS A 63 4.379 6.180 -3.245 1.00 1.44 C ATOM 1006 O LYS A 63 4.771 7.344 -3.164 1.00 1.58 O ATOM 1007 CB LYS A 63 3.127 5.244 -1.309 1.00 1.47 C ATOM 1008 CG LYS A 63 3.409 6.409 -0.359 1.00 1.72 C ATOM 1009 CD LYS A 63 2.087 7.049 0.070 1.00 1.92 C ATOM 1010 CE LYS A 63 1.623 6.427 1.389 1.00 2.24 C ATOM 1011 NZ LYS A 63 1.493 4.952 1.223 1.00 2.73 N ATOM 0 H LYS A 63 2.434 3.807 -3.225 1.00 1.24 H new ATOM 0 HA LYS A 63 2.330 6.629 -2.742 1.00 1.40 H new ATOM 0 HB2 LYS A 63 2.209 4.736 -1.015 1.00 1.47 H new ATOM 0 HB3 LYS A 63 3.931 4.510 -1.250 1.00 1.47 H new ATOM 0 HG2 LYS A 63 3.955 6.055 0.516 1.00 1.72 H new ATOM 0 HG3 LYS A 63 4.041 7.149 -0.851 1.00 1.72 H new ATOM 0 HD2 LYS A 63 2.213 8.125 0.188 1.00 1.92 H new ATOM 0 HD3 LYS A 63 1.331 6.899 -0.701 1.00 1.92 H new ATOM 0 HE2 LYS A 63 2.337 6.653 2.181 1.00 2.24 H new ATOM 0 HE3 LYS A 63 0.667 6.856 1.689 1.00 2.24 H new ATOM 0 HZ1 LYS A 63 1.066 4.543 2.078 1.00 2.73 H new ATOM 0 HZ2 LYS A 63 0.888 4.747 0.402 1.00 2.73 H new ATOM 0 HZ3 LYS A 63 2.434 4.535 1.073 1.00 2.73 H new ATOM 1025 N TYR A 64 5.101 5.199 -3.777 1.00 1.34 N ATOM 1026 CA TYR A 64 6.436 5.436 -4.310 1.00 1.39 C ATOM 1027 C TYR A 64 6.360 6.399 -5.495 1.00 1.43 C ATOM 1028 O TYR A 64 7.093 7.385 -5.560 1.00 1.56 O ATOM 1029 CB TYR A 64 7.058 4.094 -4.746 1.00 1.30 C ATOM 1030 CG TYR A 64 8.360 4.307 -5.491 1.00 1.35 C ATOM 1031 CD1 TYR A 64 9.450 4.910 -4.853 1.00 1.54 C ATOM 1032 CD2 TYR A 64 8.468 3.897 -6.825 1.00 1.43 C ATOM 1033 CE1 TYR A 64 10.648 5.103 -5.551 1.00 1.59 C ATOM 1034 CE2 TYR A 64 9.664 4.089 -7.523 1.00 1.50 C ATOM 1035 CZ TYR A 64 10.756 4.692 -6.886 1.00 1.48 C ATOM 1036 OH TYR A 64 11.937 4.881 -7.575 1.00 1.57 O ATOM 0 H TYR A 64 4.783 4.233 -3.850 1.00 1.34 H new ATOM 0 HA TYR A 64 7.063 5.885 -3.539 1.00 1.39 H new ATOM 0 HB2 TYR A 64 7.236 3.471 -3.869 1.00 1.30 H new ATOM 0 HB3 TYR A 64 6.356 3.555 -5.383 1.00 1.30 H new ATOM 0 HD1 TYR A 64 9.367 5.226 -3.824 1.00 1.54 H new ATOM 0 HD2 TYR A 64 7.626 3.432 -7.316 1.00 1.43 H new ATOM 0 HE1 TYR A 64 11.490 5.569 -5.060 1.00 1.59 H new ATOM 0 HE2 TYR A 64 9.746 3.773 -8.552 1.00 1.50 H new ATOM 0 HH TYR A 64 11.841 4.538 -8.488 1.00 1.57 H new ATOM 1046 N LEU A 65 5.468 6.098 -6.429 1.00 1.34 N ATOM 1047 CA LEU A 65 5.308 6.943 -7.606 1.00 1.41 C ATOM 1048 C LEU A 65 4.781 8.312 -7.204 1.00 1.53 C ATOM 1049 O LEU A 65 5.243 9.344 -7.693 1.00 1.67 O ATOM 1050 CB LEU A 65 4.340 6.299 -8.597 1.00 1.32 C ATOM 1051 CG LEU A 65 5.058 5.172 -9.339 1.00 1.27 C ATOM 1052 CD1 LEU A 65 4.059 4.420 -10.217 1.00 1.21 C ATOM 1053 CD2 LEU A 65 6.161 5.765 -10.214 1.00 1.41 C ATOM 0 H LEU A 65 4.851 5.286 -6.397 1.00 1.34 H new ATOM 0 HA LEU A 65 6.283 7.056 -8.080 1.00 1.41 H new ATOM 0 HB2 LEU A 65 3.469 5.908 -8.071 1.00 1.32 H new ATOM 0 HB3 LEU A 65 3.977 7.044 -9.305 1.00 1.32 H new ATOM 0 HG LEU A 65 5.496 4.482 -8.618 1.00 1.27 H new ATOM 0 HD11 LEU A 65 4.572 3.617 -10.746 1.00 1.21 H new ATOM 0 HD12 LEU A 65 3.271 3.998 -9.593 1.00 1.21 H new ATOM 0 HD13 LEU A 65 3.620 5.108 -10.940 1.00 1.21 H new ATOM 0 HD21 LEU A 65 6.675 4.963 -10.745 1.00 1.41 H new ATOM 0 HD22 LEU A 65 5.722 6.454 -10.935 1.00 1.41 H new ATOM 0 HD23 LEU A 65 6.874 6.301 -9.587 1.00 1.41 H new ATOM 1065 N ASP A 66 3.810 8.305 -6.303 1.00 1.50 N ATOM 1066 CA ASP A 66 3.215 9.547 -5.824 1.00 1.63 C ATOM 1067 C ASP A 66 4.264 10.405 -5.122 1.00 1.79 C ATOM 1068 O ASP A 66 4.206 11.634 -5.157 1.00 1.95 O ATOM 1069 CB ASP A 66 2.076 9.254 -4.845 1.00 1.59 C ATOM 1070 CG ASP A 66 0.764 9.134 -5.613 1.00 1.51 C ATOM 1071 OD1 ASP A 66 0.363 10.113 -6.219 1.00 1.88 O ATOM 1072 OD2 ASP A 66 0.180 8.062 -5.583 1.00 1.79 O ATOM 0 H ASP A 66 3.418 7.459 -5.890 1.00 1.50 H new ATOM 0 HA ASP A 66 2.822 10.085 -6.687 1.00 1.63 H new ATOM 0 HB2 ASP A 66 2.278 8.331 -4.302 1.00 1.59 H new ATOM 0 HB3 ASP A 66 2.005 10.051 -4.104 1.00 1.59 H new ATOM 1077 N GLN A 67 5.225 9.742 -4.481 1.00 1.77 N ATOM 1078 CA GLN A 67 6.280 10.453 -3.770 1.00 1.93 C ATOM 1079 C GLN A 67 7.422 10.813 -4.717 1.00 1.94 C ATOM 1080 O GLN A 67 8.008 11.890 -4.624 1.00 1.94 O ATOM 1081 CB GLN A 67 6.831 9.595 -2.629 1.00 1.99 C ATOM 1082 CG GLN A 67 7.337 10.502 -1.505 1.00 2.39 C ATOM 1083 CD GLN A 67 6.180 10.854 -0.575 1.00 2.65 C ATOM 1084 OE1 GLN A 67 5.775 12.013 -0.489 1.00 3.11 O ATOM 1085 NE2 GLN A 67 5.620 9.913 0.133 1.00 3.00 N ATOM 0 H GLN A 67 5.293 8.725 -4.440 1.00 1.77 H new ATOM 0 HA GLN A 67 5.848 11.367 -3.362 1.00 1.93 H new ATOM 0 HB2 GLN A 67 6.054 8.930 -2.252 1.00 1.99 H new ATOM 0 HB3 GLN A 67 7.641 8.964 -2.993 1.00 1.99 H new ATOM 0 HG2 GLN A 67 8.127 10.000 -0.946 1.00 2.39 H new ATOM 0 HG3 GLN A 67 7.770 11.410 -1.924 1.00 2.39 H new ATOM 0 HE21 GLN A 67 5.956 8.953 0.061 1.00 3.00 H new ATOM 0 HE22 GLN A 67 4.846 10.137 0.758 1.00 3.00 H new