USER MOD reduce.3.24.130724 H: found=0, std=0, add=509, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 510 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 LYS NZ :NH3+ -130:sc= 0.998 (180deg=-0.829) USER MOD Single : A 15 LYS NZ :NH3+ 166:sc= -0.418 (180deg=-0.969) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 162:sc= -0.0141 (180deg=-0.16) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot -53:sc= 0.14 USER MOD Single : A 26 GLN : amide:sc= -0.113 K(o=-0.11,f=-0.67) USER MOD Single : A 34 GLN : amide:sc= 0 K(o=0,f=-0.56) USER MOD Single : A 36 GLN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 40 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 ASN : amide:sc= 0.26 K(o=0.26,f=-6.7!) USER MOD Single : A 43 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 SER OG : rot -77:sc= 0.563 USER MOD Single : A 49 MET CE :methyl 160:sc= -0.135 (180deg=-0.413) USER MOD Single : A 51 THR OG1 : rot 88:sc= 1.24 USER MOD Single : A 52 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.049) USER MOD Single : A 58 THR OG1 : rot 180:sc= 0.012 USER MOD Single : A 60 ASN : amide:sc= 2.01 K(o=2,f=-8.9!) USER MOD Single : A 62 LYS NZ :NH3+ -138:sc= 1.27 (180deg=1.12) USER MOD Single : A 63 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 65 MET CE :methyl -170:sc=-0.00262 (180deg=-0.161) USER MOD Single : A 67 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 CYS SG : rot 180:sc= -0.0462 USER MOD ----------------------------------------------------------------- ATOM 130 N GLU A 9 -11.815 1.389 2.995 1.00 0.41 N ATOM 131 CA GLU A 9 -10.979 0.991 4.131 1.00 0.38 C ATOM 132 C GLU A 9 -9.657 0.419 3.626 1.00 0.34 C ATOM 133 O GLU A 9 -8.583 0.810 4.084 1.00 0.43 O ATOM 134 CB GLU A 9 -11.712 -0.041 5.007 1.00 0.42 C ATOM 135 CG GLU A 9 -12.918 0.525 5.755 1.00 0.62 C ATOM 136 CD GLU A 9 -13.657 -0.526 6.566 1.00 1.46 C ATOM 137 OE1 GLU A 9 -13.195 -0.854 7.673 1.00 2.19 O ATOM 138 OE2 GLU A 9 -14.688 -1.037 6.089 1.00 2.23 O ATOM 0 HA GLU A 9 -10.774 1.870 4.741 1.00 0.38 H new ATOM 0 HB2 GLU A 9 -12.043 -0.867 4.378 1.00 0.42 H new ATOM 0 HB3 GLU A 9 -11.009 -0.453 5.731 1.00 0.42 H new ATOM 0 HG2 GLU A 9 -12.585 1.322 6.420 1.00 0.62 H new ATOM 0 HG3 GLU A 9 -13.606 0.974 5.038 1.00 0.62 H new ATOM 145 N LEU A 10 -9.755 -0.456 2.621 1.00 0.28 N ATOM 146 CA LEU A 10 -8.583 -1.037 1.959 1.00 0.29 C ATOM 147 C LEU A 10 -7.730 0.069 1.325 1.00 0.26 C ATOM 148 O LEU A 10 -6.507 0.002 1.341 1.00 0.30 O ATOM 149 CB LEU A 10 -9.047 -2.051 0.896 1.00 0.35 C ATOM 150 CG LEU A 10 -7.959 -2.599 -0.046 1.00 0.35 C ATOM 151 CD1 LEU A 10 -6.987 -3.488 0.714 1.00 0.60 C ATOM 152 CD2 LEU A 10 -8.590 -3.361 -1.208 1.00 1.01 C ATOM 0 H LEU A 10 -10.646 -0.781 2.244 1.00 0.28 H new ATOM 0 HA LEU A 10 -7.968 -1.555 2.695 1.00 0.29 H new ATOM 0 HB2 LEU A 10 -9.513 -2.894 1.407 1.00 0.35 H new ATOM 0 HB3 LEU A 10 -9.820 -1.580 0.289 1.00 0.35 H new ATOM 0 HG LEU A 10 -7.401 -1.755 -0.452 1.00 0.35 H new ATOM 0 HD11 LEU A 10 -6.227 -3.864 0.030 1.00 0.60 H new ATOM 0 HD12 LEU A 10 -6.509 -2.911 1.506 1.00 0.60 H new ATOM 0 HD13 LEU A 10 -7.528 -4.327 1.152 1.00 0.60 H new ATOM 0 HD21 LEU A 10 -7.806 -3.741 -1.863 1.00 1.01 H new ATOM 0 HD22 LEU A 10 -9.175 -4.195 -0.821 1.00 1.01 H new ATOM 0 HD23 LEU A 10 -9.241 -2.692 -1.771 1.00 1.01 H new ATOM 164 N VAL A 11 -8.400 1.119 0.837 1.00 0.26 N ATOM 165 CA VAL A 11 -7.733 2.277 0.225 1.00 0.29 C ATOM 166 C VAL A 11 -7.012 3.132 1.282 1.00 0.29 C ATOM 167 O VAL A 11 -5.823 3.440 1.138 1.00 0.37 O ATOM 168 CB VAL A 11 -8.755 3.153 -0.551 1.00 0.36 C ATOM 169 CG1 VAL A 11 -8.103 4.408 -1.112 1.00 0.43 C ATOM 170 CG2 VAL A 11 -9.410 2.350 -1.670 1.00 0.49 C ATOM 0 H VAL A 11 -9.417 1.191 0.854 1.00 0.26 H new ATOM 0 HA VAL A 11 -6.989 1.893 -0.473 1.00 0.29 H new ATOM 0 HB VAL A 11 -9.525 3.464 0.155 1.00 0.36 H new ATOM 0 HG11 VAL A 11 -8.848 4.996 -1.648 1.00 0.43 H new ATOM 0 HG12 VAL A 11 -7.692 5.001 -0.295 1.00 0.43 H new ATOM 0 HG13 VAL A 11 -7.302 4.127 -1.795 1.00 0.43 H new ATOM 0 HG21 VAL A 11 -10.122 2.981 -2.202 1.00 0.49 H new ATOM 0 HG22 VAL A 11 -8.645 2.002 -2.364 1.00 0.49 H new ATOM 0 HG23 VAL A 11 -9.932 1.492 -1.245 1.00 0.49 H new ATOM 180 N LYS A 12 -7.732 3.501 2.352 1.00 0.26 N ATOM 181 CA LYS A 12 -7.156 4.294 3.445 1.00 0.30 C ATOM 182 C LYS A 12 -6.032 3.525 4.154 1.00 0.27 C ATOM 183 O LYS A 12 -5.075 4.123 4.653 1.00 0.32 O ATOM 184 CB LYS A 12 -8.275 4.703 4.420 1.00 0.38 C ATOM 185 CG LYS A 12 -7.782 5.262 5.746 1.00 1.15 C ATOM 186 CD LYS A 12 -7.649 4.154 6.777 1.00 2.01 C ATOM 187 CE LYS A 12 -6.679 4.518 7.897 1.00 2.92 C ATOM 188 NZ LYS A 12 -5.320 4.850 7.379 1.00 3.46 N ATOM 0 H LYS A 12 -8.715 3.262 2.482 1.00 0.26 H new ATOM 0 HA LYS A 12 -6.705 5.198 3.036 1.00 0.30 H new ATOM 0 HB2 LYS A 12 -8.906 5.450 3.937 1.00 0.38 H new ATOM 0 HB3 LYS A 12 -8.903 3.834 4.617 1.00 0.38 H new ATOM 0 HG2 LYS A 12 -6.819 5.752 5.605 1.00 1.15 H new ATOM 0 HG3 LYS A 12 -8.476 6.021 6.107 1.00 1.15 H new ATOM 0 HD2 LYS A 12 -8.629 3.938 7.204 1.00 2.01 H new ATOM 0 HD3 LYS A 12 -7.308 3.243 6.286 1.00 2.01 H new ATOM 0 HE2 LYS A 12 -7.072 5.369 8.453 1.00 2.92 H new ATOM 0 HE3 LYS A 12 -6.606 3.686 8.597 1.00 2.92 H new ATOM 0 HZ1 LYS A 12 -4.605 4.311 7.909 1.00 3.46 H new ATOM 0 HZ2 LYS A 12 -5.263 4.603 6.370 1.00 3.46 H new ATOM 0 HZ3 LYS A 12 -5.143 5.868 7.496 1.00 3.46 H new ATOM 202 N ALA A 13 -6.142 2.194 4.166 1.00 0.25 N ATOM 203 CA ALA A 13 -5.112 1.334 4.739 1.00 0.26 C ATOM 204 C ALA A 13 -3.900 1.247 3.805 1.00 0.22 C ATOM 205 O ALA A 13 -2.772 1.471 4.232 1.00 0.22 O ATOM 206 CB ALA A 13 -5.671 -0.062 5.024 1.00 0.30 C ATOM 0 H ALA A 13 -6.941 1.689 3.782 1.00 0.25 H new ATOM 0 HA ALA A 13 -4.788 1.773 5.683 1.00 0.26 H new ATOM 0 HB1 ALA A 13 -4.887 -0.688 5.451 1.00 0.30 H new ATOM 0 HB2 ALA A 13 -6.499 0.014 5.729 1.00 0.30 H new ATOM 0 HB3 ALA A 13 -6.026 -0.508 4.095 1.00 0.30 H new ATOM 212 N PHE A 14 -4.163 0.987 2.510 1.00 0.21 N ATOM 213 CA PHE A 14 -3.112 0.861 1.478 1.00 0.19 C ATOM 214 C PHE A 14 -2.109 2.021 1.525 1.00 0.17 C ATOM 215 O PHE A 14 -0.895 1.798 1.597 1.00 0.21 O ATOM 216 CB PHE A 14 -3.746 0.767 0.075 1.00 0.19 C ATOM 217 CG PHE A 14 -2.803 0.245 -0.970 1.00 0.17 C ATOM 218 CD1 PHE A 14 -2.612 -1.119 -1.120 1.00 1.16 C ATOM 219 CD2 PHE A 14 -2.094 1.111 -1.783 1.00 1.22 C ATOM 220 CE1 PHE A 14 -1.749 -1.606 -2.072 1.00 1.17 C ATOM 221 CE2 PHE A 14 -1.223 0.623 -2.740 1.00 1.21 C ATOM 222 CZ PHE A 14 -1.050 -0.737 -2.876 1.00 0.16 C ATOM 0 H PHE A 14 -5.108 0.858 2.149 1.00 0.21 H new ATOM 0 HA PHE A 14 -2.562 -0.056 1.690 1.00 0.19 H new ATOM 0 HB2 PHE A 14 -4.620 0.118 0.122 1.00 0.19 H new ATOM 0 HB3 PHE A 14 -4.098 1.754 -0.224 1.00 0.19 H new ATOM 0 HD1 PHE A 14 -3.147 -1.807 -0.482 1.00 1.16 H new ATOM 0 HD2 PHE A 14 -2.222 2.177 -1.669 1.00 1.22 H new ATOM 0 HE1 PHE A 14 -1.620 -2.672 -2.189 1.00 1.17 H new ATOM 0 HE2 PHE A 14 -0.681 1.305 -3.378 1.00 1.21 H new ATOM 0 HZ PHE A 14 -0.364 -1.121 -3.616 1.00 0.16 H new ATOM 232 N LYS A 15 -2.623 3.258 1.528 1.00 0.17 N ATOM 233 CA LYS A 15 -1.765 4.448 1.605 1.00 0.17 C ATOM 234 C LYS A 15 -0.939 4.481 2.903 1.00 0.14 C ATOM 235 O LYS A 15 0.221 4.877 2.889 1.00 0.14 O ATOM 236 CB LYS A 15 -2.575 5.749 1.467 1.00 0.25 C ATOM 237 CG LYS A 15 -2.742 6.198 0.019 1.00 0.64 C ATOM 238 CD LYS A 15 -4.202 6.326 -0.385 1.00 0.58 C ATOM 239 CE LYS A 15 -4.954 7.425 0.380 1.00 0.82 C ATOM 240 NZ LYS A 15 -4.056 8.463 0.947 1.00 0.93 N ATOM 0 H LYS A 15 -3.621 3.460 1.478 1.00 0.17 H new ATOM 0 HA LYS A 15 -1.076 4.380 0.763 1.00 0.17 H new ATOM 0 HB2 LYS A 15 -3.559 5.606 1.913 1.00 0.25 H new ATOM 0 HB3 LYS A 15 -2.081 6.540 2.032 1.00 0.25 H new ATOM 0 HG2 LYS A 15 -2.244 7.158 -0.120 1.00 0.64 H new ATOM 0 HG3 LYS A 15 -2.247 5.484 -0.639 1.00 0.64 H new ATOM 0 HD2 LYS A 15 -4.258 6.534 -1.453 1.00 0.58 H new ATOM 0 HD3 LYS A 15 -4.702 5.372 -0.219 1.00 0.58 H new ATOM 0 HE2 LYS A 15 -5.670 7.900 -0.290 1.00 0.82 H new ATOM 0 HE3 LYS A 15 -5.527 6.969 1.187 1.00 0.82 H new ATOM 0 HZ1 LYS A 15 -4.619 9.287 1.239 1.00 0.93 H new ATOM 0 HZ2 LYS A 15 -3.555 8.076 1.772 1.00 0.93 H new ATOM 0 HZ3 LYS A 15 -3.364 8.754 0.227 1.00 0.93 H new ATOM 254 N ALA A 16 -1.551 4.075 4.016 1.00 0.15 N ATOM 255 CA ALA A 16 -0.878 4.066 5.320 1.00 0.16 C ATOM 256 C ALA A 16 0.240 3.022 5.375 1.00 0.15 C ATOM 257 O ALA A 16 1.326 3.295 5.889 1.00 0.18 O ATOM 258 CB ALA A 16 -1.890 3.831 6.438 1.00 0.20 C ATOM 0 H ALA A 16 -2.516 3.746 4.043 1.00 0.15 H new ATOM 0 HA ALA A 16 -0.417 5.044 5.462 1.00 0.16 H new ATOM 0 HB1 ALA A 16 -1.376 3.827 7.399 1.00 0.20 H new ATOM 0 HB2 ALA A 16 -2.635 4.627 6.428 1.00 0.20 H new ATOM 0 HB3 ALA A 16 -2.383 2.871 6.286 1.00 0.20 H new ATOM 264 N LEU A 17 -0.025 1.837 4.813 1.00 0.15 N ATOM 265 CA LEU A 17 0.962 0.746 4.767 1.00 0.17 C ATOM 266 C LEU A 17 2.238 1.186 4.046 1.00 0.15 C ATOM 267 O LEU A 17 3.346 0.971 4.540 1.00 0.19 O ATOM 268 CB LEU A 17 0.370 -0.488 4.062 1.00 0.21 C ATOM 269 CG LEU A 17 -0.814 -1.164 4.772 1.00 0.25 C ATOM 270 CD1 LEU A 17 -0.910 -2.627 4.366 1.00 0.27 C ATOM 271 CD2 LEU A 17 -0.706 -1.041 6.287 1.00 0.33 C ATOM 0 H LEU A 17 -0.920 1.606 4.381 1.00 0.15 H new ATOM 0 HA LEU A 17 1.215 0.486 5.795 1.00 0.17 H new ATOM 0 HB2 LEU A 17 0.049 -0.192 3.063 1.00 0.21 H new ATOM 0 HB3 LEU A 17 1.163 -1.226 3.937 1.00 0.21 H new ATOM 0 HG LEU A 17 -1.723 -0.649 4.462 1.00 0.25 H new ATOM 0 HD11 LEU A 17 -1.753 -3.092 4.877 1.00 0.27 H new ATOM 0 HD12 LEU A 17 -1.056 -2.697 3.288 1.00 0.27 H new ATOM 0 HD13 LEU A 17 0.010 -3.142 4.642 1.00 0.27 H new ATOM 0 HD21 LEU A 17 -1.561 -1.531 6.754 1.00 0.33 H new ATOM 0 HD22 LEU A 17 0.214 -1.517 6.626 1.00 0.33 H new ATOM 0 HD23 LEU A 17 -0.694 0.012 6.567 1.00 0.33 H new ATOM 283 N LEU A 18 2.070 1.824 2.886 1.00 0.12 N ATOM 284 CA LEU A 18 3.202 2.331 2.101 1.00 0.12 C ATOM 285 C LEU A 18 3.910 3.488 2.815 1.00 0.13 C ATOM 286 O LEU A 18 5.118 3.446 3.031 1.00 0.15 O ATOM 287 CB LEU A 18 2.726 2.817 0.730 1.00 0.12 C ATOM 288 CG LEU A 18 2.022 1.773 -0.137 1.00 0.13 C ATOM 289 CD1 LEU A 18 1.348 2.462 -1.311 1.00 0.22 C ATOM 290 CD2 LEU A 18 2.999 0.709 -0.619 1.00 0.15 C ATOM 0 H LEU A 18 1.158 2.003 2.466 1.00 0.12 H new ATOM 0 HA LEU A 18 3.905 1.507 1.982 1.00 0.12 H new ATOM 0 HB2 LEU A 18 2.047 3.657 0.879 1.00 0.12 H new ATOM 0 HB3 LEU A 18 3.587 3.197 0.181 1.00 0.12 H new ATOM 0 HG LEU A 18 1.265 1.269 0.464 1.00 0.13 H new ATOM 0 HD11 LEU A 18 0.846 1.718 -1.930 1.00 0.22 H new ATOM 0 HD12 LEU A 18 0.616 3.180 -0.940 1.00 0.22 H new ATOM 0 HD13 LEU A 18 2.098 2.983 -1.906 1.00 0.22 H new ATOM 0 HD21 LEU A 18 2.470 -0.020 -1.233 1.00 0.15 H new ATOM 0 HD22 LEU A 18 3.786 1.178 -1.210 1.00 0.15 H new ATOM 0 HD23 LEU A 18 3.442 0.206 0.240 1.00 0.15 H new ATOM 302 N LYS A 19 3.141 4.525 3.164 1.00 0.17 N ATOM 303 CA LYS A 19 3.680 5.740 3.798 1.00 0.21 C ATOM 304 C LYS A 19 4.444 5.453 5.108 1.00 0.24 C ATOM 305 O LYS A 19 5.306 6.240 5.504 1.00 0.32 O ATOM 306 CB LYS A 19 2.550 6.749 4.038 1.00 0.23 C ATOM 307 CG LYS A 19 1.929 7.268 2.744 1.00 0.25 C ATOM 308 CD LYS A 19 0.624 8.015 3.003 1.00 0.38 C ATOM 309 CE LYS A 19 0.858 9.455 3.461 1.00 0.80 C ATOM 310 NZ LYS A 19 0.682 10.438 2.360 1.00 1.39 N ATOM 0 H LYS A 19 2.132 4.549 3.017 1.00 0.17 H new ATOM 0 HA LYS A 19 4.410 6.164 3.108 1.00 0.21 H new ATOM 0 HB2 LYS A 19 1.775 6.280 4.644 1.00 0.23 H new ATOM 0 HB3 LYS A 19 2.938 7.591 4.612 1.00 0.23 H new ATOM 0 HG2 LYS A 19 2.634 7.931 2.242 1.00 0.25 H new ATOM 0 HG3 LYS A 19 1.742 6.432 2.070 1.00 0.25 H new ATOM 0 HD2 LYS A 19 0.024 8.019 2.093 1.00 0.38 H new ATOM 0 HD3 LYS A 19 0.049 7.484 3.762 1.00 0.38 H new ATOM 0 HE2 LYS A 19 0.167 9.693 4.270 1.00 0.80 H new ATOM 0 HE3 LYS A 19 1.866 9.545 3.866 1.00 0.80 H new ATOM 0 HZ1 LYS A 19 0.851 11.398 2.722 1.00 1.39 H new ATOM 0 HZ2 LYS A 19 1.359 10.231 1.598 1.00 1.39 H new ATOM 0 HZ3 LYS A 19 -0.287 10.374 1.989 1.00 1.39 H new ATOM 324 N GLU A 20 4.149 4.316 5.753 1.00 0.26 N ATOM 325 CA GLU A 20 4.856 3.900 6.976 1.00 0.30 C ATOM 326 C GLU A 20 6.296 3.439 6.676 1.00 0.27 C ATOM 327 O GLU A 20 7.138 3.408 7.577 1.00 0.30 O ATOM 328 CB GLU A 20 4.084 2.772 7.684 1.00 0.39 C ATOM 329 CG GLU A 20 2.994 3.271 8.623 1.00 0.48 C ATOM 330 CD GLU A 20 3.530 3.631 9.993 1.00 1.05 C ATOM 331 OE1 GLU A 20 3.930 2.710 10.735 1.00 1.75 O ATOM 332 OE2 GLU A 20 3.582 4.830 10.317 1.00 1.76 O ATOM 0 H GLU A 20 3.424 3.666 5.449 1.00 0.26 H new ATOM 0 HA GLU A 20 4.911 4.769 7.632 1.00 0.30 H new ATOM 0 HB2 GLU A 20 3.634 2.124 6.932 1.00 0.39 H new ATOM 0 HB3 GLU A 20 4.788 2.162 8.250 1.00 0.39 H new ATOM 0 HG2 GLU A 20 2.512 4.144 8.184 1.00 0.48 H new ATOM 0 HG3 GLU A 20 2.228 2.503 8.726 1.00 0.48 H new ATOM 339 N GLU A 21 6.553 3.042 5.418 1.00 0.24 N ATOM 340 CA GLU A 21 7.880 2.581 4.977 1.00 0.26 C ATOM 341 C GLU A 21 8.313 1.326 5.752 1.00 0.28 C ATOM 342 O GLU A 21 9.285 1.347 6.512 1.00 0.42 O ATOM 343 CB GLU A 21 8.926 3.706 5.111 1.00 0.28 C ATOM 344 CG GLU A 21 8.519 5.011 4.420 1.00 0.33 C ATOM 345 CD GLU A 21 9.039 6.251 5.119 1.00 0.44 C ATOM 346 OE1 GLU A 21 8.957 6.314 6.361 1.00 1.17 O ATOM 347 OE2 GLU A 21 9.534 7.162 4.428 1.00 1.19 O ATOM 0 H GLU A 21 5.849 3.032 4.680 1.00 0.24 H new ATOM 0 HA GLU A 21 7.810 2.313 3.923 1.00 0.26 H new ATOM 0 HB2 GLU A 21 9.100 3.904 6.169 1.00 0.28 H new ATOM 0 HB3 GLU A 21 9.872 3.363 4.691 1.00 0.28 H new ATOM 0 HG2 GLU A 21 8.887 5.000 3.394 1.00 0.33 H new ATOM 0 HG3 GLU A 21 7.431 5.062 4.368 1.00 0.33 H new ATOM 354 N LYS A 22 7.550 0.246 5.570 1.00 0.24 N ATOM 355 CA LYS A 22 7.780 -1.027 6.268 1.00 0.27 C ATOM 356 C LYS A 22 7.825 -2.205 5.285 1.00 0.33 C ATOM 357 O LYS A 22 8.538 -3.184 5.508 1.00 0.74 O ATOM 358 CB LYS A 22 6.650 -1.236 7.298 1.00 0.37 C ATOM 359 CG LYS A 22 6.589 -2.624 7.930 1.00 0.95 C ATOM 360 CD LYS A 22 5.475 -2.711 8.969 1.00 1.24 C ATOM 361 CE LYS A 22 5.795 -3.715 10.066 1.00 1.69 C ATOM 362 NZ LYS A 22 6.883 -3.243 10.964 1.00 2.44 N ATOM 0 H LYS A 22 6.753 0.226 4.934 1.00 0.24 H new ATOM 0 HA LYS A 22 8.746 -0.986 6.771 1.00 0.27 H new ATOM 0 HB2 LYS A 22 6.764 -0.498 8.092 1.00 0.37 H new ATOM 0 HB3 LYS A 22 5.696 -1.035 6.811 1.00 0.37 H new ATOM 0 HG2 LYS A 22 6.425 -3.372 7.154 1.00 0.95 H new ATOM 0 HG3 LYS A 22 7.546 -2.855 8.399 1.00 0.95 H new ATOM 0 HD2 LYS A 22 5.316 -1.728 9.413 1.00 1.24 H new ATOM 0 HD3 LYS A 22 4.544 -2.994 8.479 1.00 1.24 H new ATOM 0 HE2 LYS A 22 4.898 -3.905 10.655 1.00 1.69 H new ATOM 0 HE3 LYS A 22 6.086 -4.663 9.614 1.00 1.69 H new ATOM 0 HZ1 LYS A 22 6.864 -3.788 11.849 1.00 2.44 H new ATOM 0 HZ2 LYS A 22 7.802 -3.376 10.496 1.00 2.44 H new ATOM 0 HZ3 LYS A 22 6.745 -2.234 11.176 1.00 2.44 H new ATOM 376 N PHE A 23 7.033 -2.112 4.217 1.00 0.25 N ATOM 377 CA PHE A 23 6.915 -3.186 3.221 1.00 0.25 C ATOM 378 C PHE A 23 7.824 -2.946 2.024 1.00 0.23 C ATOM 379 O PHE A 23 7.801 -1.878 1.420 1.00 0.30 O ATOM 380 CB PHE A 23 5.461 -3.284 2.775 1.00 0.36 C ATOM 381 CG PHE A 23 4.534 -3.409 3.955 1.00 0.34 C ATOM 382 CD1 PHE A 23 4.585 -4.539 4.757 1.00 1.25 C ATOM 383 CD2 PHE A 23 3.726 -2.353 4.349 1.00 1.22 C ATOM 384 CE1 PHE A 23 3.791 -4.647 5.880 1.00 1.27 C ATOM 385 CE2 PHE A 23 2.927 -2.459 5.472 1.00 1.21 C ATOM 386 CZ PHE A 23 2.958 -3.608 6.237 1.00 0.35 C ATOM 0 H PHE A 23 6.456 -1.295 4.015 1.00 0.25 H new ATOM 0 HA PHE A 23 7.230 -4.124 3.678 1.00 0.25 H new ATOM 0 HB2 PHE A 23 5.196 -2.401 2.194 1.00 0.36 H new ATOM 0 HB3 PHE A 23 5.337 -4.146 2.119 1.00 0.36 H new ATOM 0 HD1 PHE A 23 5.255 -5.345 4.499 1.00 1.25 H new ATOM 0 HD2 PHE A 23 3.721 -1.439 3.773 1.00 1.22 H new ATOM 0 HE1 PHE A 23 3.822 -5.545 6.479 1.00 1.27 H new ATOM 0 HE2 PHE A 23 2.278 -1.642 5.751 1.00 1.21 H new ATOM 0 HZ PHE A 23 2.331 -3.693 7.113 1.00 0.35 H new ATOM 396 N SER A 24 8.587 -3.973 1.665 1.00 0.22 N ATOM 397 CA SER A 24 9.578 -3.885 0.584 1.00 0.27 C ATOM 398 C SER A 24 9.078 -4.462 -0.751 1.00 0.26 C ATOM 399 O SER A 24 9.741 -4.296 -1.773 1.00 0.44 O ATOM 400 CB SER A 24 10.891 -4.589 1.006 1.00 0.37 C ATOM 401 OG SER A 24 10.866 -5.004 2.367 1.00 1.04 O ATOM 0 H SER A 24 8.541 -4.890 2.110 1.00 0.22 H new ATOM 0 HA SER A 24 9.759 -2.823 0.417 1.00 0.27 H new ATOM 0 HB2 SER A 24 11.058 -5.456 0.367 1.00 0.37 H new ATOM 0 HB3 SER A 24 11.731 -3.912 0.850 1.00 0.37 H new ATOM 0 HG SER A 24 11.712 -5.445 2.590 1.00 1.04 H new ATOM 407 N SER A 25 7.938 -5.151 -0.748 1.00 0.21 N ATOM 408 CA SER A 25 7.405 -5.752 -1.975 1.00 0.22 C ATOM 409 C SER A 25 5.877 -5.791 -1.958 1.00 0.20 C ATOM 410 O SER A 25 5.247 -5.538 -0.930 1.00 0.24 O ATOM 411 CB SER A 25 7.986 -7.171 -2.167 1.00 0.31 C ATOM 412 OG SER A 25 8.004 -7.910 -0.950 1.00 0.43 O ATOM 0 H SER A 25 7.367 -5.308 0.083 1.00 0.21 H new ATOM 0 HA SER A 25 7.708 -5.130 -2.817 1.00 0.22 H new ATOM 0 HB2 SER A 25 7.394 -7.708 -2.908 1.00 0.31 H new ATOM 0 HB3 SER A 25 9.000 -7.097 -2.561 1.00 0.31 H new ATOM 0 HG SER A 25 8.463 -7.389 -0.258 1.00 0.43 H new ATOM 418 N GLN A 26 5.292 -6.114 -3.119 1.00 0.22 N ATOM 419 CA GLN A 26 3.832 -6.221 -3.279 1.00 0.23 C ATOM 420 C GLN A 26 3.265 -7.282 -2.328 1.00 0.27 C ATOM 421 O GLN A 26 2.511 -6.967 -1.411 1.00 0.44 O ATOM 422 CB GLN A 26 3.483 -6.588 -4.733 1.00 0.33 C ATOM 423 CG GLN A 26 4.426 -6.010 -5.790 1.00 0.48 C ATOM 424 CD GLN A 26 3.981 -6.328 -7.210 1.00 0.76 C ATOM 425 OE1 GLN A 26 3.413 -7.391 -7.472 1.00 1.53 O ATOM 426 NE2 GLN A 26 4.208 -5.404 -8.133 1.00 0.81 N ATOM 0 H GLN A 26 5.814 -6.308 -3.973 1.00 0.22 H new ATOM 0 HA GLN A 26 3.387 -5.256 -3.036 1.00 0.23 H new ATOM 0 HB2 GLN A 26 3.479 -7.674 -4.827 1.00 0.33 H new ATOM 0 HB3 GLN A 26 2.470 -6.246 -4.945 1.00 0.33 H new ATOM 0 HG2 GLN A 26 4.486 -4.929 -5.666 1.00 0.48 H new ATOM 0 HG3 GLN A 26 5.429 -6.405 -5.631 1.00 0.48 H new ATOM 0 HE21 GLN A 26 4.681 -4.536 -7.880 1.00 0.81 H new ATOM 0 HE22 GLN A 26 3.910 -5.561 -9.096 1.00 0.81 H new ATOM 435 N GLY A 27 3.725 -8.523 -2.506 1.00 0.23 N ATOM 436 CA GLY A 27 3.301 -9.650 -1.661 1.00 0.25 C ATOM 437 C GLY A 27 3.447 -9.394 -0.158 1.00 0.23 C ATOM 438 O GLY A 27 2.706 -9.963 0.651 1.00 0.30 O ATOM 0 H GLY A 27 4.395 -8.777 -3.232 1.00 0.23 H new ATOM 0 HA2 GLY A 27 2.259 -9.882 -1.880 1.00 0.25 H new ATOM 0 HA3 GLY A 27 3.886 -10.530 -1.927 1.00 0.25 H new ATOM 442 N GLU A 28 4.383 -8.514 0.215 1.00 0.22 N ATOM 443 CA GLU A 28 4.599 -8.128 1.607 1.00 0.25 C ATOM 444 C GLU A 28 3.372 -7.382 2.166 1.00 0.20 C ATOM 445 O GLU A 28 2.863 -7.711 3.243 1.00 0.24 O ATOM 446 CB GLU A 28 5.857 -7.241 1.680 1.00 0.34 C ATOM 447 CG GLU A 28 6.768 -7.525 2.869 1.00 0.96 C ATOM 448 CD GLU A 28 8.151 -6.925 2.701 1.00 1.05 C ATOM 449 OE1 GLU A 28 8.771 -7.143 1.642 1.00 1.59 O ATOM 450 OE2 GLU A 28 8.596 -6.197 3.606 1.00 1.62 O ATOM 0 H GLU A 28 5.010 -8.051 -0.443 1.00 0.22 H new ATOM 0 HA GLU A 28 4.742 -9.020 2.216 1.00 0.25 H new ATOM 0 HB2 GLU A 28 6.430 -7.370 0.762 1.00 0.34 H new ATOM 0 HB3 GLU A 28 5.547 -6.197 1.718 1.00 0.34 H new ATOM 0 HG2 GLU A 28 6.311 -7.127 3.775 1.00 0.96 H new ATOM 0 HG3 GLU A 28 6.858 -8.603 3.004 1.00 0.96 H new ATOM 457 N ILE A 29 2.882 -6.397 1.398 1.00 0.17 N ATOM 458 CA ILE A 29 1.707 -5.608 1.794 1.00 0.15 C ATOM 459 C ILE A 29 0.397 -6.379 1.522 1.00 0.14 C ATOM 460 O ILE A 29 -0.628 -6.103 2.151 1.00 0.16 O ATOM 461 CB ILE A 29 1.718 -4.173 1.155 1.00 0.16 C ATOM 462 CG1 ILE A 29 0.380 -3.754 0.531 1.00 0.15 C ATOM 463 CG2 ILE A 29 2.825 -4.019 0.115 1.00 0.23 C ATOM 464 CD1 ILE A 29 0.423 -2.349 -0.042 1.00 0.16 C ATOM 0 H ILE A 29 3.282 -6.128 0.499 1.00 0.17 H new ATOM 0 HA ILE A 29 1.760 -5.453 2.872 1.00 0.15 H new ATOM 0 HB ILE A 29 1.908 -3.506 1.996 1.00 0.16 H new ATOM 0 HG12 ILE A 29 0.114 -4.457 -0.258 1.00 0.15 H new ATOM 0 HG13 ILE A 29 -0.404 -3.812 1.286 1.00 0.15 H new ATOM 0 HG21 ILE A 29 2.796 -3.012 -0.301 1.00 0.23 H new ATOM 0 HG22 ILE A 29 3.793 -4.189 0.586 1.00 0.23 H new ATOM 0 HG23 ILE A 29 2.678 -4.746 -0.684 1.00 0.23 H new ATOM 0 HD11 ILE A 29 -0.548 -2.101 -0.471 1.00 0.16 H new ATOM 0 HD12 ILE A 29 0.661 -1.640 0.751 1.00 0.16 H new ATOM 0 HD13 ILE A 29 1.187 -2.296 -0.818 1.00 0.16 H new ATOM 476 N VAL A 30 0.465 -7.418 0.670 1.00 0.14 N ATOM 477 CA VAL A 30 -0.683 -8.308 0.428 1.00 0.16 C ATOM 478 C VAL A 30 -1.029 -9.061 1.722 1.00 0.17 C ATOM 479 O VAL A 30 -2.166 -9.008 2.205 1.00 0.24 O ATOM 480 CB VAL A 30 -0.394 -9.345 -0.698 1.00 0.18 C ATOM 481 CG1 VAL A 30 -1.525 -10.359 -0.811 1.00 0.29 C ATOM 482 CG2 VAL A 30 -0.169 -8.664 -2.040 1.00 0.23 C ATOM 0 H VAL A 30 1.301 -7.661 0.139 1.00 0.14 H new ATOM 0 HA VAL A 30 -1.518 -7.685 0.108 1.00 0.16 H new ATOM 0 HB VAL A 30 0.521 -9.870 -0.424 1.00 0.18 H new ATOM 0 HG11 VAL A 30 -1.297 -11.071 -1.604 1.00 0.29 H new ATOM 0 HG12 VAL A 30 -1.632 -10.891 0.134 1.00 0.29 H new ATOM 0 HG13 VAL A 30 -2.456 -9.842 -1.044 1.00 0.29 H new ATOM 0 HG21 VAL A 30 0.030 -9.418 -2.802 1.00 0.23 H new ATOM 0 HG22 VAL A 30 -1.059 -8.097 -2.314 1.00 0.23 H new ATOM 0 HG23 VAL A 30 0.683 -7.989 -1.967 1.00 0.23 H new ATOM 492 N ALA A 31 -0.010 -9.709 2.304 1.00 0.17 N ATOM 493 CA ALA A 31 -0.156 -10.428 3.575 1.00 0.21 C ATOM 494 C ALA A 31 -0.556 -9.467 4.705 1.00 0.21 C ATOM 495 O ALA A 31 -1.416 -9.791 5.528 1.00 0.26 O ATOM 496 CB ALA A 31 1.141 -11.153 3.930 1.00 0.25 C ATOM 0 H ALA A 31 0.930 -9.749 1.910 1.00 0.17 H new ATOM 0 HA ALA A 31 -0.949 -11.167 3.458 1.00 0.21 H new ATOM 0 HB1 ALA A 31 1.016 -11.681 4.875 1.00 0.25 H new ATOM 0 HB2 ALA A 31 1.385 -11.868 3.144 1.00 0.25 H new ATOM 0 HB3 ALA A 31 1.949 -10.428 4.024 1.00 0.25 H new ATOM 502 N ALA A 32 0.030 -8.260 4.691 1.00 0.18 N ATOM 503 CA ALA A 32 -0.270 -7.228 5.691 1.00 0.20 C ATOM 504 C ALA A 32 -1.770 -6.904 5.757 1.00 0.18 C ATOM 505 O ALA A 32 -2.364 -6.919 6.837 1.00 0.24 O ATOM 506 CB ALA A 32 0.530 -5.961 5.397 1.00 0.21 C ATOM 0 H ALA A 32 0.718 -7.975 3.994 1.00 0.18 H new ATOM 0 HA ALA A 32 0.021 -7.624 6.664 1.00 0.20 H new ATOM 0 HB1 ALA A 32 0.299 -5.203 6.145 1.00 0.21 H new ATOM 0 HB2 ALA A 32 1.596 -6.188 5.428 1.00 0.21 H new ATOM 0 HB3 ALA A 32 0.267 -5.586 4.408 1.00 0.21 H new ATOM 512 N LEU A 33 -2.383 -6.636 4.596 1.00 0.15 N ATOM 513 CA LEU A 33 -3.816 -6.308 4.535 1.00 0.15 C ATOM 514 C LEU A 33 -4.693 -7.512 4.924 1.00 0.17 C ATOM 515 O LEU A 33 -5.745 -7.345 5.550 1.00 0.21 O ATOM 516 CB LEU A 33 -4.207 -5.783 3.144 1.00 0.21 C ATOM 517 CG LEU A 33 -3.446 -4.527 2.688 1.00 0.29 C ATOM 518 CD1 LEU A 33 -3.366 -4.464 1.170 1.00 0.47 C ATOM 519 CD2 LEU A 33 -4.102 -3.267 3.242 1.00 0.37 C ATOM 0 H LEU A 33 -1.913 -6.639 3.691 1.00 0.15 H new ATOM 0 HA LEU A 33 -3.995 -5.517 5.263 1.00 0.15 H new ATOM 0 HB2 LEU A 33 -4.042 -6.575 2.413 1.00 0.21 H new ATOM 0 HB3 LEU A 33 -5.275 -5.564 3.141 1.00 0.21 H new ATOM 0 HG LEU A 33 -2.431 -4.586 3.081 1.00 0.29 H new ATOM 0 HD11 LEU A 33 -2.823 -3.567 0.871 1.00 0.47 H new ATOM 0 HD12 LEU A 33 -2.844 -5.345 0.796 1.00 0.47 H new ATOM 0 HD13 LEU A 33 -4.373 -4.435 0.753 1.00 0.47 H new ATOM 0 HD21 LEU A 33 -3.547 -2.391 2.907 1.00 0.37 H new ATOM 0 HD22 LEU A 33 -5.130 -3.205 2.884 1.00 0.37 H new ATOM 0 HD23 LEU A 33 -4.099 -3.304 4.331 1.00 0.37 H new ATOM 531 N GLN A 34 -4.239 -8.731 4.611 1.00 0.20 N ATOM 532 CA GLN A 34 -4.982 -9.944 4.991 1.00 0.26 C ATOM 533 C GLN A 34 -5.125 -10.048 6.522 1.00 0.29 C ATOM 534 O GLN A 34 -6.177 -10.442 7.029 1.00 0.38 O ATOM 535 CB GLN A 34 -4.306 -11.207 4.433 1.00 0.29 C ATOM 536 CG GLN A 34 -4.559 -11.438 2.945 1.00 0.33 C ATOM 537 CD GLN A 34 -3.832 -12.662 2.406 1.00 0.58 C ATOM 538 OE1 GLN A 34 -3.539 -13.599 3.149 1.00 1.12 O ATOM 539 NE2 GLN A 34 -3.528 -12.656 1.117 1.00 0.58 N ATOM 0 H GLN A 34 -3.372 -8.906 4.102 1.00 0.20 H new ATOM 0 HA GLN A 34 -5.978 -9.868 4.555 1.00 0.26 H new ATOM 0 HB2 GLN A 34 -3.231 -11.137 4.602 1.00 0.29 H new ATOM 0 HB3 GLN A 34 -4.661 -12.074 4.991 1.00 0.29 H new ATOM 0 HG2 GLN A 34 -5.630 -11.554 2.777 1.00 0.33 H new ATOM 0 HG3 GLN A 34 -4.242 -10.557 2.386 1.00 0.33 H new ATOM 0 HE21 GLN A 34 -3.789 -11.860 0.535 1.00 0.58 H new ATOM 0 HE22 GLN A 34 -3.033 -13.448 0.706 1.00 0.58 H new ATOM 548 N GLU A 35 -4.074 -9.644 7.248 1.00 0.28 N ATOM 549 CA GLU A 35 -4.089 -9.644 8.720 1.00 0.34 C ATOM 550 C GLU A 35 -4.848 -8.425 9.275 1.00 0.34 C ATOM 551 O GLU A 35 -5.411 -8.480 10.369 1.00 0.45 O ATOM 552 CB GLU A 35 -2.651 -9.655 9.263 1.00 0.37 C ATOM 553 CG GLU A 35 -1.737 -10.657 8.560 1.00 0.65 C ATOM 554 CD GLU A 35 -0.887 -11.468 9.515 1.00 1.20 C ATOM 555 OE1 GLU A 35 -0.115 -10.862 10.280 1.00 1.78 O ATOM 556 OE2 GLU A 35 -0.996 -12.710 9.497 1.00 1.94 O ATOM 0 H GLU A 35 -3.200 -9.312 6.840 1.00 0.28 H new ATOM 0 HA GLU A 35 -4.608 -10.544 9.048 1.00 0.34 H new ATOM 0 HB2 GLU A 35 -2.226 -8.656 9.162 1.00 0.37 H new ATOM 0 HB3 GLU A 35 -2.676 -9.885 10.328 1.00 0.37 H new ATOM 0 HG2 GLU A 35 -2.346 -11.335 7.962 1.00 0.65 H new ATOM 0 HG3 GLU A 35 -1.085 -10.121 7.870 1.00 0.65 H new ATOM 563 N GLN A 36 -4.852 -7.323 8.510 1.00 0.26 N ATOM 564 CA GLN A 36 -5.541 -6.083 8.900 1.00 0.28 C ATOM 565 C GLN A 36 -7.054 -6.297 9.028 1.00 0.30 C ATOM 566 O GLN A 36 -7.651 -5.982 10.061 1.00 0.39 O ATOM 567 CB GLN A 36 -5.251 -4.973 7.878 1.00 0.26 C ATOM 568 CG GLN A 36 -3.849 -4.381 7.994 1.00 0.31 C ATOM 569 CD GLN A 36 -3.764 -3.230 8.983 1.00 0.49 C ATOM 570 OE1 GLN A 36 -3.752 -3.441 10.195 1.00 1.42 O ATOM 571 NE2 GLN A 36 -3.696 -2.007 8.475 1.00 0.65 N ATOM 0 H GLN A 36 -4.380 -7.266 7.608 1.00 0.26 H new ATOM 0 HA GLN A 36 -5.161 -5.783 9.877 1.00 0.28 H new ATOM 0 HB2 GLN A 36 -5.384 -5.373 6.873 1.00 0.26 H new ATOM 0 HB3 GLN A 36 -5.984 -4.176 8.003 1.00 0.26 H new ATOM 0 HG2 GLN A 36 -3.155 -5.165 8.298 1.00 0.31 H new ATOM 0 HG3 GLN A 36 -3.527 -4.033 7.013 1.00 0.31 H new ATOM 0 HE21 GLN A 36 -3.709 -1.873 7.464 1.00 0.65 H new ATOM 0 HE22 GLN A 36 -3.631 -1.200 9.095 1.00 0.65 H new ATOM 580 N GLY A 37 -7.667 -6.831 7.973 1.00 0.28 N ATOM 581 CA GLY A 37 -9.103 -7.082 7.985 1.00 0.33 C ATOM 582 C GLY A 37 -9.716 -7.143 6.597 1.00 0.34 C ATOM 583 O GLY A 37 -10.905 -6.859 6.431 1.00 0.46 O ATOM 0 H GLY A 37 -7.195 -7.095 7.108 1.00 0.28 H new ATOM 0 HA2 GLY A 37 -9.296 -8.023 8.501 1.00 0.33 H new ATOM 0 HA3 GLY A 37 -9.597 -6.297 8.558 1.00 0.33 H new ATOM 587 N PHE A 38 -8.914 -7.520 5.597 1.00 0.30 N ATOM 588 CA PHE A 38 -9.388 -7.614 4.212 1.00 0.34 C ATOM 589 C PHE A 38 -9.192 -9.033 3.677 1.00 0.45 C ATOM 590 O PHE A 38 -8.063 -9.482 3.478 1.00 0.83 O ATOM 591 CB PHE A 38 -8.661 -6.586 3.336 1.00 0.31 C ATOM 592 CG PHE A 38 -8.607 -5.213 3.951 1.00 0.26 C ATOM 593 CD1 PHE A 38 -9.679 -4.349 3.837 1.00 1.24 C ATOM 594 CD2 PHE A 38 -7.502 -4.810 4.685 1.00 1.19 C ATOM 595 CE1 PHE A 38 -9.636 -3.097 4.414 1.00 1.26 C ATOM 596 CE2 PHE A 38 -7.453 -3.560 5.262 1.00 1.19 C ATOM 597 CZ PHE A 38 -8.521 -2.703 5.125 1.00 0.29 C ATOM 0 H PHE A 38 -7.932 -7.766 5.721 1.00 0.30 H new ATOM 0 HA PHE A 38 -10.455 -7.391 4.185 1.00 0.34 H new ATOM 0 HB2 PHE A 38 -7.645 -6.933 3.148 1.00 0.31 H new ATOM 0 HB3 PHE A 38 -9.161 -6.524 2.369 1.00 0.31 H new ATOM 0 HD1 PHE A 38 -10.559 -4.657 3.291 1.00 1.24 H new ATOM 0 HD2 PHE A 38 -6.668 -5.485 4.806 1.00 1.19 H new ATOM 0 HE1 PHE A 38 -10.475 -2.425 4.309 1.00 1.26 H new ATOM 0 HE2 PHE A 38 -6.580 -3.254 5.820 1.00 1.19 H new ATOM 0 HZ PHE A 38 -8.486 -1.721 5.574 1.00 0.29 H new ATOM 607 N ASP A 39 -10.306 -9.742 3.485 1.00 0.46 N ATOM 608 CA ASP A 39 -10.290 -11.151 3.036 1.00 0.58 C ATOM 609 C ASP A 39 -10.427 -11.298 1.520 1.00 0.69 C ATOM 610 O ASP A 39 -10.407 -12.411 0.994 1.00 1.55 O ATOM 611 CB ASP A 39 -11.391 -11.976 3.745 1.00 0.72 C ATOM 612 CG ASP A 39 -12.641 -11.183 4.086 1.00 1.53 C ATOM 613 OD1 ASP A 39 -12.644 -10.504 5.131 1.00 2.21 O ATOM 614 OD2 ASP A 39 -13.618 -11.239 3.313 1.00 2.24 O ATOM 0 H ASP A 39 -11.243 -9.366 3.633 1.00 0.46 H new ATOM 0 HA ASP A 39 -9.311 -11.541 3.313 1.00 0.58 H new ATOM 0 HB2 ASP A 39 -11.669 -12.814 3.106 1.00 0.72 H new ATOM 0 HB3 ASP A 39 -10.980 -12.397 4.662 1.00 0.72 H new ATOM 619 N ASN A 40 -10.564 -10.181 0.838 1.00 0.95 N ATOM 620 CA ASN A 40 -10.657 -10.142 -0.622 1.00 1.07 C ATOM 621 C ASN A 40 -9.456 -9.378 -1.190 1.00 0.91 C ATOM 622 O ASN A 40 -9.599 -8.275 -1.726 1.00 1.18 O ATOM 623 CB ASN A 40 -11.989 -9.503 -1.065 1.00 1.35 C ATOM 624 CG ASN A 40 -12.346 -9.830 -2.508 1.00 1.76 C ATOM 625 OD1 ASN A 40 -12.088 -9.041 -3.416 1.00 2.30 O ATOM 626 ND2 ASN A 40 -12.921 -11.006 -2.729 1.00 2.30 N ATOM 0 H ASN A 40 -10.615 -9.262 1.277 1.00 0.95 H new ATOM 0 HA ASN A 40 -10.638 -11.160 -1.012 1.00 1.07 H new ATOM 0 HB2 ASN A 40 -12.789 -9.849 -0.410 1.00 1.35 H new ATOM 0 HB3 ASN A 40 -11.925 -8.421 -0.947 1.00 1.35 H new ATOM 0 HD21 ASN A 40 -13.165 -11.284 -3.680 1.00 2.30 H new ATOM 0 HD22 ASN A 40 -13.118 -11.632 -1.948 1.00 2.30 H new ATOM 633 N ILE A 41 -8.263 -9.957 -1.023 1.00 0.58 N ATOM 634 CA ILE A 41 -7.011 -9.328 -1.457 1.00 0.44 C ATOM 635 C ILE A 41 -6.067 -10.357 -2.090 1.00 0.39 C ATOM 636 O ILE A 41 -6.017 -11.518 -1.671 1.00 0.62 O ATOM 637 CB ILE A 41 -6.318 -8.611 -0.248 1.00 0.40 C ATOM 638 CG1 ILE A 41 -6.631 -7.109 -0.276 1.00 0.60 C ATOM 639 CG2 ILE A 41 -4.803 -8.822 -0.205 1.00 0.39 C ATOM 640 CD1 ILE A 41 -5.746 -6.328 -1.223 1.00 1.68 C ATOM 0 H ILE A 41 -8.138 -10.870 -0.586 1.00 0.58 H new ATOM 0 HA ILE A 41 -7.248 -8.583 -2.216 1.00 0.44 H new ATOM 0 HB ILE A 41 -6.726 -9.066 0.655 1.00 0.40 H new ATOM 0 HG12 ILE A 41 -7.673 -6.968 -0.564 1.00 0.60 H new ATOM 0 HG13 ILE A 41 -6.521 -6.704 0.730 1.00 0.60 H new ATOM 0 HG21 ILE A 41 -4.387 -8.299 0.656 1.00 0.39 H new ATOM 0 HG22 ILE A 41 -4.586 -9.887 -0.122 1.00 0.39 H new ATOM 0 HG23 ILE A 41 -4.355 -8.431 -1.118 1.00 0.39 H new ATOM 0 HD11 ILE A 41 -6.022 -5.274 -1.193 1.00 1.68 H new ATOM 0 HD12 ILE A 41 -4.704 -6.439 -0.923 1.00 1.68 H new ATOM 0 HD13 ILE A 41 -5.874 -6.707 -2.237 1.00 1.68 H new ATOM 652 N ASN A 42 -5.299 -9.904 -3.079 1.00 0.33 N ATOM 653 CA ASN A 42 -4.291 -10.735 -3.745 1.00 0.31 C ATOM 654 C ASN A 42 -3.171 -9.859 -4.328 1.00 0.24 C ATOM 655 O ASN A 42 -3.212 -8.623 -4.224 1.00 0.25 O ATOM 656 CB ASN A 42 -4.923 -11.644 -4.830 1.00 0.40 C ATOM 657 CG ASN A 42 -5.610 -10.896 -5.972 1.00 0.48 C ATOM 658 OD1 ASN A 42 -5.503 -9.677 -6.098 1.00 0.66 O ATOM 659 ND2 ASN A 42 -6.311 -11.635 -6.823 1.00 0.91 N ATOM 0 H ASN A 42 -5.356 -8.953 -3.443 1.00 0.33 H new ATOM 0 HA ASN A 42 -3.852 -11.394 -2.996 1.00 0.31 H new ATOM 0 HB2 ASN A 42 -4.144 -12.282 -5.249 1.00 0.40 H new ATOM 0 HB3 ASN A 42 -5.651 -12.301 -4.355 1.00 0.40 H new ATOM 0 HD21 ASN A 42 -6.783 -11.194 -7.613 1.00 0.91 H new ATOM 0 HD22 ASN A 42 -6.378 -12.644 -6.687 1.00 0.91 H new ATOM 666 N GLN A 43 -2.166 -10.503 -4.928 1.00 0.24 N ATOM 667 CA GLN A 43 -1.014 -9.798 -5.514 1.00 0.26 C ATOM 668 C GLN A 43 -1.438 -8.776 -6.577 1.00 0.22 C ATOM 669 O GLN A 43 -0.874 -7.683 -6.651 1.00 0.24 O ATOM 670 CB GLN A 43 -0.025 -10.807 -6.121 1.00 0.37 C ATOM 671 CG GLN A 43 1.342 -10.207 -6.442 1.00 0.56 C ATOM 672 CD GLN A 43 2.384 -11.257 -6.783 1.00 0.88 C ATOM 673 OE1 GLN A 43 3.364 -11.431 -6.057 1.00 1.66 O ATOM 674 NE2 GLN A 43 2.174 -11.973 -7.877 1.00 1.43 N ATOM 0 H GLN A 43 -2.124 -11.518 -5.023 1.00 0.24 H new ATOM 0 HA GLN A 43 -0.528 -9.249 -4.707 1.00 0.26 H new ATOM 0 HB2 GLN A 43 0.106 -11.637 -5.427 1.00 0.37 H new ATOM 0 HB3 GLN A 43 -0.455 -11.220 -7.034 1.00 0.37 H new ATOM 0 HG2 GLN A 43 1.242 -9.516 -7.279 1.00 0.56 H new ATOM 0 HG3 GLN A 43 1.687 -9.624 -5.588 1.00 0.56 H new ATOM 0 HE21 GLN A 43 1.349 -11.797 -8.451 1.00 1.43 H new ATOM 0 HE22 GLN A 43 2.837 -12.700 -8.146 1.00 1.43 H new ATOM 683 N SER A 44 -2.451 -9.128 -7.373 1.00 0.25 N ATOM 684 CA SER A 44 -2.968 -8.256 -8.425 1.00 0.29 C ATOM 685 C SER A 44 -3.628 -6.996 -7.848 1.00 0.28 C ATOM 686 O SER A 44 -3.420 -5.896 -8.358 1.00 0.34 O ATOM 687 CB SER A 44 -3.959 -9.039 -9.294 1.00 0.36 C ATOM 688 OG SER A 44 -3.365 -10.229 -9.800 1.00 0.83 O ATOM 0 H SER A 44 -2.933 -10.024 -7.305 1.00 0.25 H new ATOM 0 HA SER A 44 -2.131 -7.924 -9.038 1.00 0.29 H new ATOM 0 HB2 SER A 44 -4.843 -9.291 -8.707 1.00 0.36 H new ATOM 0 HB3 SER A 44 -4.294 -8.415 -10.123 1.00 0.36 H new ATOM 0 HG SER A 44 -4.017 -10.712 -10.350 1.00 0.83 H new ATOM 694 N LYS A 45 -4.373 -7.154 -6.750 1.00 0.27 N ATOM 695 CA LYS A 45 -5.021 -6.025 -6.066 1.00 0.30 C ATOM 696 C LYS A 45 -3.975 -5.027 -5.536 1.00 0.22 C ATOM 697 O LYS A 45 -4.164 -3.812 -5.603 1.00 0.26 O ATOM 698 CB LYS A 45 -5.890 -6.541 -4.901 1.00 0.39 C ATOM 699 CG LYS A 45 -7.265 -5.883 -4.809 1.00 0.64 C ATOM 700 CD LYS A 45 -8.321 -6.654 -5.606 1.00 1.44 C ATOM 701 CE LYS A 45 -9.745 -6.246 -5.217 1.00 1.92 C ATOM 702 NZ LYS A 45 -10.324 -5.242 -6.147 1.00 2.16 N ATOM 0 H LYS A 45 -4.545 -8.059 -6.311 1.00 0.27 H new ATOM 0 HA LYS A 45 -5.654 -5.508 -6.788 1.00 0.30 H new ATOM 0 HB2 LYS A 45 -6.021 -7.618 -5.009 1.00 0.39 H new ATOM 0 HB3 LYS A 45 -5.357 -6.377 -3.964 1.00 0.39 H new ATOM 0 HG2 LYS A 45 -7.570 -5.824 -3.764 1.00 0.64 H new ATOM 0 HG3 LYS A 45 -7.204 -4.860 -5.182 1.00 0.64 H new ATOM 0 HD2 LYS A 45 -8.172 -6.477 -6.671 1.00 1.44 H new ATOM 0 HD3 LYS A 45 -8.192 -7.723 -5.439 1.00 1.44 H new ATOM 0 HE2 LYS A 45 -10.381 -7.131 -5.201 1.00 1.92 H new ATOM 0 HE3 LYS A 45 -9.739 -5.839 -4.206 1.00 1.92 H new ATOM 0 HZ1 LYS A 45 -11.288 -5.000 -5.840 1.00 2.16 H new ATOM 0 HZ2 LYS A 45 -9.734 -4.386 -6.144 1.00 2.16 H new ATOM 0 HZ3 LYS A 45 -10.356 -5.637 -7.108 1.00 2.16 H new ATOM 716 N VAL A 46 -2.875 -5.571 -5.007 1.00 0.17 N ATOM 717 CA VAL A 46 -1.780 -4.775 -4.448 1.00 0.15 C ATOM 718 C VAL A 46 -0.951 -4.100 -5.550 1.00 0.15 C ATOM 719 O VAL A 46 -0.718 -2.894 -5.491 1.00 0.20 O ATOM 720 CB VAL A 46 -0.898 -5.651 -3.519 1.00 0.18 C ATOM 721 CG1 VAL A 46 0.437 -4.991 -3.191 1.00 0.23 C ATOM 722 CG2 VAL A 46 -1.668 -5.945 -2.232 1.00 0.22 C ATOM 0 H VAL A 46 -2.719 -6.578 -4.955 1.00 0.17 H new ATOM 0 HA VAL A 46 -2.212 -3.974 -3.848 1.00 0.15 H new ATOM 0 HB VAL A 46 -0.672 -6.577 -4.047 1.00 0.18 H new ATOM 0 HG11 VAL A 46 1.016 -5.645 -2.539 1.00 0.23 H new ATOM 0 HG12 VAL A 46 0.992 -4.815 -4.112 1.00 0.23 H new ATOM 0 HG13 VAL A 46 0.259 -4.041 -2.687 1.00 0.23 H new ATOM 0 HG21 VAL A 46 -1.055 -6.560 -1.574 1.00 0.22 H new ATOM 0 HG22 VAL A 46 -1.911 -5.008 -1.731 1.00 0.22 H new ATOM 0 HG23 VAL A 46 -2.589 -6.477 -2.472 1.00 0.22 H new ATOM 732 N SER A 47 -0.571 -4.855 -6.587 1.00 0.17 N ATOM 733 CA SER A 47 0.187 -4.296 -7.719 1.00 0.21 C ATOM 734 C SER A 47 -0.633 -3.229 -8.463 1.00 0.22 C ATOM 735 O SER A 47 -0.086 -2.230 -8.943 1.00 0.24 O ATOM 736 CB SER A 47 0.613 -5.407 -8.690 1.00 0.29 C ATOM 737 OG SER A 47 -0.453 -6.302 -8.968 1.00 1.26 O ATOM 0 H SER A 47 -0.774 -5.851 -6.669 1.00 0.17 H new ATOM 0 HA SER A 47 1.081 -3.821 -7.316 1.00 0.21 H new ATOM 0 HB2 SER A 47 0.965 -4.961 -9.620 1.00 0.29 H new ATOM 0 HB3 SER A 47 1.450 -5.960 -8.265 1.00 0.29 H new ATOM 0 HG SER A 47 -0.568 -6.918 -8.214 1.00 1.26 H new ATOM 743 N ARG A 48 -1.955 -3.428 -8.515 1.00 0.23 N ATOM 744 CA ARG A 48 -2.864 -2.476 -9.159 1.00 0.26 C ATOM 745 C ARG A 48 -2.906 -1.152 -8.393 1.00 0.20 C ATOM 746 O ARG A 48 -2.733 -0.083 -8.979 1.00 0.22 O ATOM 747 CB ARG A 48 -4.275 -3.071 -9.269 1.00 0.32 C ATOM 748 CG ARG A 48 -4.456 -3.968 -10.486 1.00 0.41 C ATOM 749 CD ARG A 48 -4.775 -3.160 -11.738 1.00 1.03 C ATOM 750 NE ARG A 48 -6.002 -2.365 -11.597 1.00 1.58 N ATOM 751 CZ ARG A 48 -7.232 -2.838 -11.811 1.00 2.32 C ATOM 752 NH1 ARG A 48 -7.413 -4.100 -12.180 1.00 2.75 N ATOM 753 NH2 ARG A 48 -8.290 -2.045 -11.659 1.00 3.20 N ATOM 0 H ARG A 48 -2.420 -4.244 -8.117 1.00 0.23 H new ATOM 0 HA ARG A 48 -2.487 -2.277 -10.162 1.00 0.26 H new ATOM 0 HB2 ARG A 48 -4.491 -3.645 -8.368 1.00 0.32 H new ATOM 0 HB3 ARG A 48 -5.002 -2.260 -9.313 1.00 0.32 H new ATOM 0 HG2 ARG A 48 -3.548 -4.548 -10.649 1.00 0.41 H new ATOM 0 HG3 ARG A 48 -5.260 -4.680 -10.297 1.00 0.41 H new ATOM 0 HD2 ARG A 48 -3.940 -2.496 -11.961 1.00 1.03 H new ATOM 0 HD3 ARG A 48 -4.880 -3.837 -12.586 1.00 1.03 H new ATOM 0 HE ARG A 48 -5.908 -1.389 -11.318 1.00 1.58 H new ATOM 0 HH11 ARG A 48 -6.609 -4.716 -12.302 1.00 2.75 H new ATOM 0 HH12 ARG A 48 -8.356 -4.454 -12.342 1.00 2.75 H new ATOM 0 HH21 ARG A 48 -8.162 -1.073 -11.378 1.00 3.20 H new ATOM 0 HH22 ARG A 48 -9.228 -2.410 -11.823 1.00 3.20 H new ATOM 767 N MET A 49 -3.089 -1.238 -7.072 1.00 0.17 N ATOM 768 CA MET A 49 -3.138 -0.050 -6.215 1.00 0.16 C ATOM 769 C MET A 49 -1.778 0.673 -6.168 1.00 0.13 C ATOM 770 O MET A 49 -1.734 1.901 -6.138 1.00 0.14 O ATOM 771 CB MET A 49 -3.611 -0.426 -4.804 1.00 0.18 C ATOM 772 CG MET A 49 -5.118 -0.639 -4.709 1.00 0.27 C ATOM 773 SD MET A 49 -5.689 -0.877 -3.016 1.00 1.49 S ATOM 774 CE MET A 49 -5.301 -2.606 -2.764 1.00 2.00 C ATOM 0 H MET A 49 -3.206 -2.120 -6.572 1.00 0.17 H new ATOM 0 HA MET A 49 -3.858 0.645 -6.647 1.00 0.16 H new ATOM 0 HB2 MET A 49 -3.102 -1.337 -4.488 1.00 0.18 H new ATOM 0 HB3 MET A 49 -3.318 0.360 -4.109 1.00 0.18 H new ATOM 0 HG2 MET A 49 -5.629 0.221 -5.142 1.00 0.27 H new ATOM 0 HG3 MET A 49 -5.395 -1.508 -5.306 1.00 0.27 H new ATOM 0 HE1 MET A 49 -5.256 -2.817 -1.696 1.00 2.00 H new ATOM 0 HE2 MET A 49 -6.073 -3.223 -3.224 1.00 2.00 H new ATOM 0 HE3 MET A 49 -4.337 -2.833 -3.219 1.00 2.00 H new ATOM 784 N LEU A 50 -0.670 -0.085 -6.226 1.00 0.13 N ATOM 785 CA LEU A 50 0.681 0.513 -6.263 1.00 0.14 C ATOM 786 C LEU A 50 0.871 1.363 -7.528 1.00 0.17 C ATOM 787 O LEU A 50 1.330 2.505 -7.458 1.00 0.21 O ATOM 788 CB LEU A 50 1.778 -0.574 -6.180 1.00 0.18 C ATOM 789 CG LEU A 50 2.196 -0.970 -4.751 1.00 0.19 C ATOM 790 CD1 LEU A 50 2.392 -2.473 -4.628 1.00 0.33 C ATOM 791 CD2 LEU A 50 3.462 -0.245 -4.319 1.00 0.32 C ATOM 0 H LEU A 50 -0.679 -1.105 -6.248 1.00 0.13 H new ATOM 0 HA LEU A 50 0.776 1.161 -5.392 1.00 0.14 H new ATOM 0 HB2 LEU A 50 1.425 -1.465 -6.699 1.00 0.18 H new ATOM 0 HB3 LEU A 50 2.659 -0.221 -6.715 1.00 0.18 H new ATOM 0 HG LEU A 50 1.384 -0.670 -4.089 1.00 0.19 H new ATOM 0 HD11 LEU A 50 2.686 -2.719 -3.608 1.00 0.33 H new ATOM 0 HD12 LEU A 50 1.459 -2.983 -4.869 1.00 0.33 H new ATOM 0 HD13 LEU A 50 3.171 -2.796 -5.318 1.00 0.33 H new ATOM 0 HD21 LEU A 50 3.727 -0.548 -3.306 1.00 0.32 H new ATOM 0 HD22 LEU A 50 4.276 -0.498 -4.999 1.00 0.32 H new ATOM 0 HD23 LEU A 50 3.291 0.831 -4.342 1.00 0.32 H new ATOM 803 N THR A 51 0.467 0.809 -8.673 1.00 0.19 N ATOM 804 CA THR A 51 0.559 1.507 -9.961 1.00 0.23 C ATOM 805 C THR A 51 -0.456 2.664 -10.044 1.00 0.24 C ATOM 806 O THR A 51 -0.172 3.711 -10.631 1.00 0.32 O ATOM 807 CB THR A 51 0.339 0.512 -11.117 1.00 0.28 C ATOM 808 OG1 THR A 51 1.003 -0.721 -10.861 1.00 0.35 O ATOM 809 CG2 THR A 51 0.838 1.022 -12.453 1.00 0.34 C ATOM 0 H THR A 51 0.070 -0.128 -8.736 1.00 0.19 H new ATOM 0 HA THR A 51 1.558 1.935 -10.046 1.00 0.23 H new ATOM 0 HB THR A 51 -0.741 0.378 -11.172 1.00 0.28 H new ATOM 0 HG1 THR A 51 0.407 -1.315 -10.359 1.00 0.35 H new ATOM 0 HG21 THR A 51 0.652 0.272 -13.221 1.00 0.34 H new ATOM 0 HG22 THR A 51 0.314 1.943 -12.710 1.00 0.34 H new ATOM 0 HG23 THR A 51 1.908 1.219 -12.391 1.00 0.34 H new ATOM 817 N LYS A 52 -1.625 2.468 -9.424 1.00 0.20 N ATOM 818 CA LYS A 52 -2.691 3.476 -9.404 1.00 0.22 C ATOM 819 C LYS A 52 -2.316 4.675 -8.522 1.00 0.24 C ATOM 820 O LYS A 52 -2.332 5.818 -8.982 1.00 0.32 O ATOM 821 CB LYS A 52 -4.002 2.844 -8.902 1.00 0.22 C ATOM 822 CG LYS A 52 -5.194 3.805 -8.873 1.00 0.32 C ATOM 823 CD LYS A 52 -5.552 4.216 -7.447 1.00 0.46 C ATOM 824 CE LYS A 52 -6.454 5.446 -7.410 1.00 0.74 C ATOM 825 NZ LYS A 52 -7.690 5.259 -8.218 1.00 1.23 N ATOM 0 H LYS A 52 -1.858 1.610 -8.924 1.00 0.20 H new ATOM 0 HA LYS A 52 -2.828 3.839 -10.423 1.00 0.22 H new ATOM 0 HB2 LYS A 52 -4.250 1.995 -9.539 1.00 0.22 H new ATOM 0 HB3 LYS A 52 -3.842 2.452 -7.898 1.00 0.22 H new ATOM 0 HG2 LYS A 52 -4.960 4.693 -9.460 1.00 0.32 H new ATOM 0 HG3 LYS A 52 -6.056 3.331 -9.342 1.00 0.32 H new ATOM 0 HD2 LYS A 52 -6.051 3.386 -6.946 1.00 0.46 H new ATOM 0 HD3 LYS A 52 -4.638 4.421 -6.890 1.00 0.46 H new ATOM 0 HE2 LYS A 52 -6.726 5.664 -6.377 1.00 0.74 H new ATOM 0 HE3 LYS A 52 -5.904 6.310 -7.784 1.00 0.74 H new ATOM 0 HZ1 LYS A 52 -8.341 6.051 -8.044 1.00 1.23 H new ATOM 0 HZ2 LYS A 52 -7.443 5.229 -9.228 1.00 1.23 H new ATOM 0 HZ3 LYS A 52 -8.150 4.367 -7.947 1.00 1.23 H new ATOM 839 N PHE A 53 -1.995 4.407 -7.250 1.00 0.23 N ATOM 840 CA PHE A 53 -1.641 5.462 -6.288 1.00 0.27 C ATOM 841 C PHE A 53 -0.262 6.079 -6.586 1.00 0.31 C ATOM 842 O PHE A 53 0.018 7.205 -6.172 1.00 0.49 O ATOM 843 CB PHE A 53 -1.688 4.911 -4.848 1.00 0.25 C ATOM 844 CG PHE A 53 -3.083 4.618 -4.367 1.00 0.27 C ATOM 845 CD1 PHE A 53 -4.053 5.608 -4.344 1.00 1.24 C ATOM 846 CD2 PHE A 53 -3.426 3.342 -3.958 1.00 1.13 C ATOM 847 CE1 PHE A 53 -5.336 5.326 -3.917 1.00 1.27 C ATOM 848 CE2 PHE A 53 -4.704 3.054 -3.529 1.00 1.13 C ATOM 849 CZ PHE A 53 -5.662 4.045 -3.508 1.00 0.37 C ATOM 0 H PHE A 53 -1.973 3.465 -6.860 1.00 0.23 H new ATOM 0 HA PHE A 53 -2.379 6.258 -6.390 1.00 0.27 H new ATOM 0 HB2 PHE A 53 -1.094 3.998 -4.796 1.00 0.25 H new ATOM 0 HB3 PHE A 53 -1.223 5.632 -4.175 1.00 0.25 H new ATOM 0 HD1 PHE A 53 -3.803 6.609 -4.663 1.00 1.24 H new ATOM 0 HD2 PHE A 53 -2.682 2.560 -3.975 1.00 1.13 H new ATOM 0 HE1 PHE A 53 -6.084 6.105 -3.902 1.00 1.27 H new ATOM 0 HE2 PHE A 53 -4.954 2.053 -3.210 1.00 1.13 H new ATOM 0 HZ PHE A 53 -6.664 3.822 -3.173 1.00 0.37 H new ATOM 859 N GLY A 54 0.581 5.354 -7.330 1.00 0.27 N ATOM 860 CA GLY A 54 1.900 5.863 -7.693 1.00 0.32 C ATOM 861 C GLY A 54 2.896 5.795 -6.551 1.00 0.28 C ATOM 862 O GLY A 54 3.362 6.826 -6.058 1.00 0.32 O ATOM 0 H GLY A 54 0.372 4.422 -7.688 1.00 0.27 H new ATOM 0 HA2 GLY A 54 2.284 5.291 -8.538 1.00 0.32 H new ATOM 0 HA3 GLY A 54 1.806 6.897 -8.025 1.00 0.32 H new ATOM 866 N ALA A 55 3.214 4.570 -6.127 1.00 0.25 N ATOM 867 CA ALA A 55 4.154 4.339 -5.027 1.00 0.24 C ATOM 868 C ALA A 55 5.608 4.465 -5.492 1.00 0.25 C ATOM 869 O ALA A 55 5.939 4.140 -6.637 1.00 0.43 O ATOM 870 CB ALA A 55 3.915 2.968 -4.408 1.00 0.30 C ATOM 0 H ALA A 55 2.831 3.716 -6.532 1.00 0.25 H new ATOM 0 HA ALA A 55 3.979 5.107 -4.273 1.00 0.24 H new ATOM 0 HB1 ALA A 55 4.620 2.809 -3.592 1.00 0.30 H new ATOM 0 HB2 ALA A 55 2.897 2.915 -4.023 1.00 0.30 H new ATOM 0 HB3 ALA A 55 4.057 2.197 -5.165 1.00 0.30 H new ATOM 876 N VAL A 56 6.471 4.922 -4.585 1.00 0.22 N ATOM 877 CA VAL A 56 7.900 5.095 -4.864 1.00 0.26 C ATOM 878 C VAL A 56 8.753 4.196 -3.956 1.00 0.26 C ATOM 879 O VAL A 56 8.473 4.056 -2.766 1.00 0.39 O ATOM 880 CB VAL A 56 8.329 6.577 -4.687 1.00 0.34 C ATOM 881 CG1 VAL A 56 7.724 7.443 -5.790 1.00 0.55 C ATOM 882 CG2 VAL A 56 7.946 7.120 -3.309 1.00 0.44 C ATOM 0 H VAL A 56 6.202 5.183 -3.637 1.00 0.22 H new ATOM 0 HA VAL A 56 8.066 4.804 -5.901 1.00 0.26 H new ATOM 0 HB VAL A 56 9.416 6.615 -4.763 1.00 0.34 H new ATOM 0 HG11 VAL A 56 8.035 8.479 -5.651 1.00 0.55 H new ATOM 0 HG12 VAL A 56 8.068 7.088 -6.761 1.00 0.55 H new ATOM 0 HG13 VAL A 56 6.637 7.381 -5.746 1.00 0.55 H new ATOM 0 HG21 VAL A 56 8.264 8.159 -3.226 1.00 0.44 H new ATOM 0 HG22 VAL A 56 6.865 7.060 -3.182 1.00 0.44 H new ATOM 0 HG23 VAL A 56 8.436 6.528 -2.536 1.00 0.44 H new ATOM 892 N ARG A 57 9.785 3.574 -4.531 1.00 0.39 N ATOM 893 CA ARG A 57 10.704 2.723 -3.768 1.00 0.41 C ATOM 894 C ARG A 57 11.869 3.563 -3.240 1.00 0.46 C ATOM 895 O ARG A 57 12.530 4.268 -4.009 1.00 0.58 O ATOM 896 CB ARG A 57 11.227 1.567 -4.643 1.00 0.48 C ATOM 897 CG ARG A 57 10.250 0.401 -4.765 1.00 0.65 C ATOM 898 CD ARG A 57 10.949 -0.926 -5.071 1.00 0.87 C ATOM 899 NE ARG A 57 11.975 -1.265 -4.076 1.00 0.83 N ATOM 900 CZ ARG A 57 12.253 -2.499 -3.651 1.00 1.10 C ATOM 901 NH1 ARG A 57 11.581 -3.551 -4.113 1.00 1.87 N ATOM 902 NH2 ARG A 57 13.211 -2.667 -2.754 1.00 1.34 N ATOM 0 H ARG A 57 10.006 3.643 -5.524 1.00 0.39 H new ATOM 0 HA ARG A 57 10.165 2.292 -2.924 1.00 0.41 H new ATOM 0 HB2 ARG A 57 11.450 1.949 -5.639 1.00 0.48 H new ATOM 0 HB3 ARG A 57 12.165 1.202 -4.225 1.00 0.48 H new ATOM 0 HG2 ARG A 57 9.688 0.305 -3.836 1.00 0.65 H new ATOM 0 HG3 ARG A 57 9.529 0.617 -5.553 1.00 0.65 H new ATOM 0 HD2 ARG A 57 10.207 -1.723 -5.109 1.00 0.87 H new ATOM 0 HD3 ARG A 57 11.409 -0.871 -6.058 1.00 0.87 H new ATOM 0 HE ARG A 57 12.517 -0.498 -3.679 1.00 0.83 H new ATOM 0 HH11 ARG A 57 10.841 -3.421 -4.803 1.00 1.87 H new ATOM 0 HH12 ARG A 57 11.806 -4.488 -3.778 1.00 1.87 H new ATOM 0 HH21 ARG A 57 13.724 -1.860 -2.398 1.00 1.34 H new ATOM 0 HH22 ARG A 57 13.437 -3.603 -2.418 1.00 1.34 H new ATOM 916 N THR A 58 12.081 3.530 -1.926 1.00 0.44 N ATOM 917 CA THR A 58 13.148 4.321 -1.299 1.00 0.54 C ATOM 918 C THR A 58 13.540 3.737 0.063 1.00 0.50 C ATOM 919 O THR A 58 12.971 2.746 0.515 1.00 0.44 O ATOM 920 CB THR A 58 12.694 5.790 -1.153 1.00 0.69 C ATOM 921 OG1 THR A 58 13.799 6.644 -0.893 1.00 1.32 O ATOM 922 CG2 THR A 58 11.662 6.016 -0.061 1.00 1.17 C ATOM 0 H THR A 58 11.533 2.968 -1.274 1.00 0.44 H new ATOM 0 HA THR A 58 14.029 4.285 -1.940 1.00 0.54 H new ATOM 0 HB THR A 58 12.229 6.028 -2.109 1.00 0.69 H new ATOM 0 HG1 THR A 58 13.485 7.568 -0.807 1.00 1.32 H new ATOM 0 HG21 THR A 58 11.397 7.073 -0.024 1.00 1.17 H new ATOM 0 HG22 THR A 58 10.771 5.425 -0.275 1.00 1.17 H new ATOM 0 HG23 THR A 58 12.077 5.712 0.900 1.00 1.17 H new ATOM 930 N ARG A 59 14.532 4.353 0.709 1.00 0.59 N ATOM 931 CA ARG A 59 14.976 3.912 2.032 1.00 0.63 C ATOM 932 C ARG A 59 14.158 4.589 3.133 1.00 0.69 C ATOM 933 O ARG A 59 13.751 5.746 2.992 1.00 0.83 O ATOM 934 CB ARG A 59 16.473 4.171 2.232 1.00 0.78 C ATOM 935 CG ARG A 59 16.814 5.586 2.653 1.00 1.38 C ATOM 936 CD ARG A 59 18.313 5.758 2.840 1.00 1.32 C ATOM 937 NE ARG A 59 18.753 7.118 2.510 1.00 1.45 N ATOM 938 CZ ARG A 59 19.923 7.421 1.936 1.00 1.72 C ATOM 939 NH1 ARG A 59 20.787 6.463 1.614 1.00 2.35 N ATOM 940 NH2 ARG A 59 20.230 8.680 1.678 1.00 2.08 N ATOM 0 H ARG A 59 15.041 5.156 0.339 1.00 0.59 H new ATOM 0 HA ARG A 59 14.812 2.836 2.095 1.00 0.63 H new ATOM 0 HB2 ARG A 59 16.851 3.480 2.985 1.00 0.78 H new ATOM 0 HB3 ARG A 59 16.995 3.946 1.302 1.00 0.78 H new ATOM 0 HG2 ARG A 59 16.456 6.288 1.900 1.00 1.38 H new ATOM 0 HG3 ARG A 59 16.299 5.826 3.583 1.00 1.38 H new ATOM 0 HD2 ARG A 59 18.578 5.531 3.873 1.00 1.32 H new ATOM 0 HD3 ARG A 59 18.842 5.043 2.210 1.00 1.32 H new ATOM 0 HE ARG A 59 18.122 7.887 2.734 1.00 1.45 H new ATOM 0 HH11 ARG A 59 20.560 5.487 1.804 1.00 2.35 H new ATOM 0 HH12 ARG A 59 21.676 6.704 1.177 1.00 2.35 H new ATOM 0 HH21 ARG A 59 19.574 9.424 1.917 1.00 2.08 H new ATOM 0 HH22 ARG A 59 21.123 8.908 1.240 1.00 2.08 H new ATOM 954 N ASN A 60 13.959 3.880 4.240 1.00 0.68 N ATOM 955 CA ASN A 60 13.230 4.422 5.394 1.00 0.81 C ATOM 956 C ASN A 60 14.203 5.075 6.393 1.00 0.95 C ATOM 957 O ASN A 60 15.368 5.330 6.069 1.00 1.04 O ATOM 958 CB ASN A 60 12.371 3.320 6.061 1.00 0.82 C ATOM 959 CG ASN A 60 13.168 2.208 6.736 1.00 0.78 C ATOM 960 OD1 ASN A 60 14.399 2.242 6.788 1.00 1.00 O ATOM 961 ND2 ASN A 60 12.464 1.218 7.264 1.00 0.83 N ATOM 0 H ASN A 60 14.292 2.924 4.367 1.00 0.68 H new ATOM 0 HA ASN A 60 12.551 5.200 5.046 1.00 0.81 H new ATOM 0 HB2 ASN A 60 11.722 3.785 6.803 1.00 0.82 H new ATOM 0 HB3 ASN A 60 11.724 2.876 5.305 1.00 0.82 H new ATOM 0 HD21 ASN A 60 12.940 0.448 7.734 1.00 0.83 H new ATOM 0 HD22 ASN A 60 11.446 1.226 7.200 1.00 0.83 H new ATOM 968 N ALA A 61 13.738 5.281 7.628 1.00 1.04 N ATOM 969 CA ALA A 61 14.543 5.922 8.684 1.00 1.20 C ATOM 970 C ALA A 61 15.781 5.104 9.101 1.00 1.20 C ATOM 971 O ALA A 61 16.580 5.572 9.915 1.00 1.38 O ATOM 972 CB ALA A 61 13.666 6.204 9.902 1.00 1.32 C ATOM 0 H ALA A 61 12.801 5.012 7.928 1.00 1.04 H new ATOM 0 HA ALA A 61 14.921 6.854 8.264 1.00 1.20 H new ATOM 0 HB1 ALA A 61 14.265 6.678 10.680 1.00 1.32 H new ATOM 0 HB2 ALA A 61 12.850 6.868 9.617 1.00 1.32 H new ATOM 0 HB3 ALA A 61 13.256 5.267 10.280 1.00 1.32 H new ATOM 978 N LYS A 62 15.925 3.880 8.571 1.00 1.07 N ATOM 979 CA LYS A 62 17.077 3.023 8.883 1.00 1.12 C ATOM 980 C LYS A 62 17.740 2.464 7.617 1.00 1.01 C ATOM 981 O LYS A 62 18.382 1.412 7.666 1.00 1.02 O ATOM 982 CB LYS A 62 16.669 1.859 9.795 1.00 1.21 C ATOM 983 CG LYS A 62 16.025 2.290 11.113 1.00 1.40 C ATOM 984 CD LYS A 62 14.500 2.167 11.075 1.00 2.00 C ATOM 985 CE LYS A 62 14.032 0.797 11.565 1.00 2.34 C ATOM 986 NZ LYS A 62 12.858 0.297 10.802 1.00 2.62 N ATOM 0 H LYS A 62 15.257 3.462 7.924 1.00 1.07 H new ATOM 0 HA LYS A 62 17.799 3.654 9.401 1.00 1.12 H new ATOM 0 HB2 LYS A 62 15.972 1.217 9.256 1.00 1.21 H new ATOM 0 HB3 LYS A 62 17.551 1.258 10.014 1.00 1.21 H new ATOM 0 HG2 LYS A 62 16.418 1.678 11.925 1.00 1.40 H new ATOM 0 HG3 LYS A 62 16.300 3.322 11.330 1.00 1.40 H new ATOM 0 HD2 LYS A 62 14.056 2.946 11.695 1.00 2.00 H new ATOM 0 HD3 LYS A 62 14.147 2.330 10.057 1.00 2.00 H new ATOM 0 HE2 LYS A 62 14.851 0.083 11.477 1.00 2.34 H new ATOM 0 HE3 LYS A 62 13.776 0.860 12.623 1.00 2.34 H new ATOM 0 HZ1 LYS A 62 12.176 -0.134 11.458 1.00 2.62 H new ATOM 0 HZ2 LYS A 62 12.405 1.089 10.303 1.00 2.62 H new ATOM 0 HZ3 LYS A 62 13.171 -0.414 10.111 1.00 2.62 H new ATOM 1000 N MET A 63 17.604 3.173 6.493 1.00 0.97 N ATOM 1001 CA MET A 63 18.253 2.784 5.227 1.00 0.94 C ATOM 1002 C MET A 63 17.675 1.493 4.611 1.00 0.80 C ATOM 1003 O MET A 63 18.252 0.951 3.667 1.00 0.86 O ATOM 1004 CB MET A 63 19.779 2.632 5.422 1.00 1.12 C ATOM 1005 CG MET A 63 20.378 3.565 6.465 1.00 1.30 C ATOM 1006 SD MET A 63 22.065 4.061 6.069 1.00 2.18 S ATOM 1007 CE MET A 63 21.832 5.786 5.638 1.00 3.12 C ATOM 0 H MET A 63 17.048 4.026 6.429 1.00 0.97 H new ATOM 0 HA MET A 63 18.046 3.591 4.524 1.00 0.94 H new ATOM 0 HB2 MET A 63 19.995 1.602 5.707 1.00 1.12 H new ATOM 0 HB3 MET A 63 20.274 2.809 4.467 1.00 1.12 H new ATOM 0 HG2 MET A 63 19.753 4.454 6.552 1.00 1.30 H new ATOM 0 HG3 MET A 63 20.368 3.071 7.437 1.00 1.30 H new ATOM 0 HE1 MET A 63 22.792 6.227 5.370 1.00 3.12 H new ATOM 0 HE2 MET A 63 21.149 5.861 4.792 1.00 3.12 H new ATOM 0 HE3 MET A 63 21.413 6.321 6.490 1.00 3.12 H new ATOM 1017 N GLU A 64 16.534 1.016 5.121 1.00 0.73 N ATOM 1018 CA GLU A 64 15.889 -0.190 4.588 1.00 0.64 C ATOM 1019 C GLU A 64 15.096 0.152 3.320 1.00 0.52 C ATOM 1020 O GLU A 64 14.191 0.988 3.359 1.00 0.49 O ATOM 1021 CB GLU A 64 14.964 -0.826 5.641 1.00 0.70 C ATOM 1022 CG GLU A 64 15.606 -0.983 7.021 1.00 0.88 C ATOM 1023 CD GLU A 64 14.656 -1.562 8.052 1.00 1.35 C ATOM 1024 OE1 GLU A 64 13.827 -0.803 8.592 1.00 2.03 O ATOM 1025 OE2 GLU A 64 14.738 -2.774 8.325 1.00 1.79 O ATOM 0 H GLU A 64 16.038 1.446 5.902 1.00 0.73 H new ATOM 0 HA GLU A 64 16.665 -0.912 4.335 1.00 0.64 H new ATOM 0 HB2 GLU A 64 14.066 -0.216 5.737 1.00 0.70 H new ATOM 0 HB3 GLU A 64 14.646 -1.806 5.286 1.00 0.70 H new ATOM 0 HG2 GLU A 64 16.481 -1.628 6.938 1.00 0.88 H new ATOM 0 HG3 GLU A 64 15.958 -0.011 7.365 1.00 0.88 H new ATOM 1032 N MET A 65 15.470 -0.468 2.197 1.00 0.52 N ATOM 1033 CA MET A 65 14.815 -0.224 0.905 1.00 0.48 C ATOM 1034 C MET A 65 13.387 -0.781 0.902 1.00 0.43 C ATOM 1035 O MET A 65 13.195 -1.999 0.899 1.00 0.62 O ATOM 1036 CB MET A 65 15.634 -0.862 -0.233 1.00 0.58 C ATOM 1037 CG MET A 65 17.127 -0.548 -0.181 1.00 0.71 C ATOM 1038 SD MET A 65 17.475 1.224 -0.053 1.00 1.38 S ATOM 1039 CE MET A 65 16.782 1.824 -1.594 1.00 1.18 C ATOM 0 H MET A 65 16.229 -1.148 2.155 1.00 0.52 H new ATOM 0 HA MET A 65 14.763 0.853 0.747 1.00 0.48 H new ATOM 0 HB2 MET A 65 15.500 -1.943 -0.200 1.00 0.58 H new ATOM 0 HB3 MET A 65 15.235 -0.520 -1.188 1.00 0.58 H new ATOM 0 HG2 MET A 65 17.571 -1.062 0.671 1.00 0.71 H new ATOM 0 HG3 MET A 65 17.607 -0.943 -1.077 1.00 0.71 H new ATOM 0 HE1 MET A 65 17.074 2.864 -1.744 1.00 1.18 H new ATOM 0 HE2 MET A 65 17.156 1.220 -2.421 1.00 1.18 H new ATOM 0 HE3 MET A 65 15.695 1.754 -1.556 1.00 1.18 H new ATOM 1049 N VAL A 66 12.395 0.113 0.914 1.00 0.32 N ATOM 1050 CA VAL A 66 10.985 -0.282 0.962 1.00 0.28 C ATOM 1051 C VAL A 66 10.099 0.617 0.088 1.00 0.25 C ATOM 1052 O VAL A 66 10.558 1.593 -0.510 1.00 0.30 O ATOM 1053 CB VAL A 66 10.447 -0.254 2.424 1.00 0.29 C ATOM 1054 CG1 VAL A 66 11.124 -1.325 3.271 1.00 0.32 C ATOM 1055 CG2 VAL A 66 10.645 1.125 3.051 1.00 0.31 C ATOM 0 H VAL A 66 12.544 1.122 0.891 1.00 0.32 H new ATOM 0 HA VAL A 66 10.938 -1.298 0.571 1.00 0.28 H new ATOM 0 HB VAL A 66 9.378 -0.466 2.392 1.00 0.29 H new ATOM 0 HG11 VAL A 66 10.732 -1.286 4.288 1.00 0.32 H new ATOM 0 HG12 VAL A 66 10.925 -2.307 2.843 1.00 0.32 H new ATOM 0 HG13 VAL A 66 12.199 -1.148 3.289 1.00 0.32 H new ATOM 0 HG21 VAL A 66 10.262 1.119 4.071 1.00 0.31 H new ATOM 0 HG22 VAL A 66 11.707 1.370 3.064 1.00 0.31 H new ATOM 0 HG23 VAL A 66 10.108 1.871 2.466 1.00 0.31 H new ATOM 1065 N TYR A 67 8.814 0.268 0.035 1.00 0.23 N ATOM 1066 CA TYR A 67 7.806 1.030 -0.696 1.00 0.22 C ATOM 1067 C TYR A 67 7.297 2.199 0.150 1.00 0.23 C ATOM 1068 O TYR A 67 7.102 2.061 1.359 1.00 0.36 O ATOM 1069 CB TYR A 67 6.613 0.126 -1.069 1.00 0.22 C ATOM 1070 CG TYR A 67 6.721 -0.540 -2.423 1.00 0.20 C ATOM 1071 CD1 TYR A 67 7.101 0.182 -3.545 1.00 1.15 C ATOM 1072 CD2 TYR A 67 6.374 -1.877 -2.589 1.00 1.16 C ATOM 1073 CE1 TYR A 67 7.174 -0.413 -4.786 1.00 1.19 C ATOM 1074 CE2 TYR A 67 6.441 -2.482 -3.830 1.00 1.13 C ATOM 1075 CZ TYR A 67 6.841 -1.746 -4.927 1.00 0.26 C ATOM 1076 OH TYR A 67 6.912 -2.347 -6.163 1.00 0.32 O ATOM 0 H TYR A 67 8.442 -0.559 0.503 1.00 0.23 H new ATOM 0 HA TYR A 67 8.271 1.415 -1.604 1.00 0.22 H new ATOM 0 HB2 TYR A 67 6.508 -0.646 -0.307 1.00 0.22 H new ATOM 0 HB3 TYR A 67 5.701 0.723 -1.045 1.00 0.22 H new ATOM 0 HD1 TYR A 67 7.344 1.229 -3.444 1.00 1.15 H new ATOM 0 HD2 TYR A 67 6.047 -2.451 -1.735 1.00 1.16 H new ATOM 0 HE1 TYR A 67 7.490 0.161 -5.645 1.00 1.19 H new ATOM 0 HE2 TYR A 67 6.182 -3.525 -3.941 1.00 1.13 H new ATOM 0 HH TYR A 67 6.645 -3.287 -6.086 1.00 0.32 H new ATOM 1086 N CYS A 68 7.017 3.317 -0.512 1.00 0.17 N ATOM 1087 CA CYS A 68 6.466 4.504 0.138 1.00 0.17 C ATOM 1088 C CYS A 68 5.556 5.246 -0.832 1.00 0.20 C ATOM 1089 O CYS A 68 5.437 4.875 -2.003 1.00 0.27 O ATOM 1090 CB CYS A 68 7.590 5.429 0.636 1.00 0.16 C ATOM 1091 SG CYS A 68 7.054 6.725 1.782 1.00 1.61 S ATOM 0 H CYS A 68 7.165 3.427 -1.515 1.00 0.17 H new ATOM 0 HA CYS A 68 5.883 4.189 1.004 1.00 0.17 H new ATOM 0 HB2 CYS A 68 8.351 4.822 1.126 1.00 0.16 H new ATOM 0 HB3 CYS A 68 8.064 5.899 -0.226 1.00 0.16 H new ATOM 0 HG CYS A 68 8.079 7.441 2.138 1.00 1.61 H new ATOM 1097 N LEU A 69 4.901 6.286 -0.334 1.00 0.21 N ATOM 1098 CA LEU A 69 3.994 7.096 -1.144 1.00 0.25 C ATOM 1099 C LEU A 69 4.438 8.556 -1.140 1.00 0.30 C ATOM 1100 O LEU A 69 4.741 9.105 -0.076 1.00 0.41 O ATOM 1101 CB LEU A 69 2.562 6.980 -0.598 1.00 0.36 C ATOM 1102 CG LEU A 69 1.451 7.074 -1.648 1.00 0.48 C ATOM 1103 CD1 LEU A 69 1.612 5.984 -2.697 1.00 0.61 C ATOM 1104 CD2 LEU A 69 0.090 6.980 -0.982 1.00 0.94 C ATOM 0 H LEU A 69 4.981 6.592 0.636 1.00 0.21 H new ATOM 0 HA LEU A 69 4.016 6.728 -2.170 1.00 0.25 H new ATOM 0 HB2 LEU A 69 2.466 6.028 -0.076 1.00 0.36 H new ATOM 0 HB3 LEU A 69 2.408 7.766 0.141 1.00 0.36 H new ATOM 0 HG LEU A 69 1.526 8.040 -2.148 1.00 0.48 H new ATOM 0 HD11 LEU A 69 0.813 6.068 -3.434 1.00 0.61 H new ATOM 0 HD12 LEU A 69 2.576 6.096 -3.193 1.00 0.61 H new ATOM 0 HD13 LEU A 69 1.562 5.007 -2.217 1.00 0.61 H new ATOM 0 HD21 LEU A 69 -0.691 7.048 -1.739 1.00 0.94 H new ATOM 0 HD22 LEU A 69 0.006 6.028 -0.459 1.00 0.94 H new ATOM 0 HD23 LEU A 69 -0.023 7.797 -0.269 1.00 0.94 H new ATOM 1116 N PRO A 70 4.478 9.223 -2.317 1.00 0.37 N ATOM 1117 CA PRO A 70 4.782 10.648 -2.391 1.00 0.51 C ATOM 1118 C PRO A 70 3.517 11.467 -2.116 1.00 0.71 C ATOM 1119 O PRO A 70 2.534 10.937 -1.589 1.00 1.00 O ATOM 1120 CB PRO A 70 5.272 10.801 -3.837 1.00 0.70 C ATOM 1121 CG PRO A 70 4.512 9.778 -4.618 1.00 0.64 C ATOM 1122 CD PRO A 70 4.085 8.697 -3.647 1.00 0.41 C ATOM 0 HA PRO A 70 5.513 10.998 -1.663 1.00 0.51 H new ATOM 0 HB2 PRO A 70 5.081 11.806 -4.213 1.00 0.70 H new ATOM 0 HB3 PRO A 70 6.347 10.633 -3.909 1.00 0.70 H new ATOM 0 HG2 PRO A 70 3.643 10.228 -5.098 1.00 0.64 H new ATOM 0 HG3 PRO A 70 5.133 9.360 -5.410 1.00 0.64 H new ATOM 0 HD2 PRO A 70 3.012 8.515 -3.701 1.00 0.41 H new ATOM 0 HD3 PRO A 70 4.580 7.750 -3.863 1.00 0.41 H new