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 Set 1.1: A 58 THR OG1 : rot -100:sc= 1.37 USER MOD Set 1.2: A 68 CYS SG : rot 180:sc= -1.11! USER MOD Single : A 12 LYS NZ :NH3+ 153:sc= 1.08 (180deg=-0.249!) USER MOD Single : A 15 LYS NZ :NH3+ 171:sc= -0.816 (180deg=-0.923) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 167:sc= -0.0199 (180deg=-0.183) USER MOD Single : A 24 SER OG : rot -57:sc= 1.35 USER MOD Single : A 25 SER OG : rot 180:sc= -0.114 USER MOD Single : A 26 GLN : amide:sc= -0.243 K(o=-0.24,f=-1.3) USER MOD Single : A 34 GLN : amide:sc= -0.177 K(o=-0.18,f=-1.9!) USER MOD Single : A 36 GLN : amide:sc= -0.088 K(o=-0.088,f=-0.62) USER MOD Single : A 40 ASN : amide:sc= -0.0261 X(o=-0.026,f=-0.0067) USER MOD Single : A 42 ASN : amide:sc= 0.786 K(o=0.79,f=-6.6!) 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 -79:sc= 0.572 USER MOD Single : A 49 MET CE :methyl -143:sc= -0.418 (180deg=-1.76!) USER MOD Single : A 51 THR OG1 : rot 81:sc= 0.894 USER MOD Single : A 52 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0396) USER MOD Single : A 60 ASN : amide:sc= -0.145 K(o=-0.14,f=-6.5!) USER MOD Single : A 62 LYS NZ :NH3+ 162:sc= 0 (180deg=-0.107) USER MOD Single : A 63 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 65 MET CE :methyl -169:sc=-0.00584 (180deg=-0.185) USER MOD Single : A 67 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 130 N GLU A 9 -11.986 1.714 2.764 1.00 0.41 N ATOM 131 CA GLU A 9 -11.070 1.319 3.835 1.00 0.38 C ATOM 132 C GLU A 9 -9.781 0.753 3.251 1.00 0.34 C ATOM 133 O GLU A 9 -8.684 1.140 3.656 1.00 0.43 O ATOM 134 CB GLU A 9 -11.736 0.290 4.758 1.00 0.42 C ATOM 135 CG GLU A 9 -12.637 0.925 5.810 1.00 0.62 C ATOM 136 CD GLU A 9 -11.870 1.397 7.026 1.00 1.46 C ATOM 137 OE1 GLU A 9 -11.495 0.549 7.856 1.00 2.19 O ATOM 138 OE2 GLU A 9 -11.605 2.610 7.130 1.00 2.23 O ATOM 0 HA GLU A 9 -10.825 2.203 4.423 1.00 0.38 H new ATOM 0 HB2 GLU A 9 -12.323 -0.403 4.156 1.00 0.42 H new ATOM 0 HB3 GLU A 9 -10.964 -0.296 5.256 1.00 0.42 H new ATOM 0 HG2 GLU A 9 -13.166 1.770 5.368 1.00 0.62 H new ATOM 0 HG3 GLU A 9 -13.393 0.203 6.119 1.00 0.62 H new ATOM 145 N LEU A 10 -9.913 -0.112 2.241 1.00 0.28 N ATOM 146 CA LEU A 10 -8.746 -0.695 1.565 1.00 0.29 C ATOM 147 C LEU A 10 -7.808 0.397 1.027 1.00 0.26 C ATOM 148 O LEU A 10 -6.613 0.176 0.891 1.00 0.30 O ATOM 149 CB LEU A 10 -9.195 -1.624 0.424 1.00 0.35 C ATOM 150 CG LEU A 10 -8.073 -2.399 -0.286 1.00 0.35 C ATOM 151 CD1 LEU A 10 -7.240 -3.178 0.721 1.00 0.60 C ATOM 152 CD2 LEU A 10 -8.654 -3.332 -1.342 1.00 1.01 C ATOM 0 H LEU A 10 -10.812 -0.424 1.873 1.00 0.28 H new ATOM 0 HA LEU A 10 -8.193 -1.280 2.299 1.00 0.29 H new ATOM 0 HB2 LEU A 10 -9.910 -2.342 0.825 1.00 0.35 H new ATOM 0 HB3 LEU A 10 -9.725 -1.027 -0.318 1.00 0.35 H new ATOM 0 HG LEU A 10 -7.421 -1.682 -0.784 1.00 0.35 H new ATOM 0 HD11 LEU A 10 -6.451 -3.720 0.199 1.00 0.60 H new ATOM 0 HD12 LEU A 10 -6.794 -2.487 1.436 1.00 0.60 H new ATOM 0 HD13 LEU A 10 -7.878 -3.886 1.250 1.00 0.60 H new ATOM 0 HD21 LEU A 10 -7.846 -3.872 -1.834 1.00 1.01 H new ATOM 0 HD22 LEU A 10 -9.330 -4.043 -0.867 1.00 1.01 H new ATOM 0 HD23 LEU A 10 -9.203 -2.748 -2.081 1.00 1.01 H new ATOM 164 N VAL A 11 -8.357 1.594 0.780 1.00 0.26 N ATOM 165 CA VAL A 11 -7.565 2.726 0.297 1.00 0.29 C ATOM 166 C VAL A 11 -6.819 3.433 1.435 1.00 0.29 C ATOM 167 O VAL A 11 -5.662 3.785 1.268 1.00 0.37 O ATOM 168 CB VAL A 11 -8.445 3.758 -0.462 1.00 0.36 C ATOM 169 CG1 VAL A 11 -7.607 4.924 -0.984 1.00 0.43 C ATOM 170 CG2 VAL A 11 -9.199 3.085 -1.610 1.00 0.49 C ATOM 0 H VAL A 11 -9.348 1.800 0.908 1.00 0.26 H new ATOM 0 HA VAL A 11 -6.831 2.310 -0.393 1.00 0.29 H new ATOM 0 HB VAL A 11 -9.173 4.157 0.245 1.00 0.36 H new ATOM 0 HG11 VAL A 11 -8.251 5.628 -1.510 1.00 0.43 H new ATOM 0 HG12 VAL A 11 -7.125 5.429 -0.147 1.00 0.43 H new ATOM 0 HG13 VAL A 11 -6.846 4.548 -1.668 1.00 0.43 H new ATOM 0 HG21 VAL A 11 -9.809 3.825 -2.128 1.00 0.49 H new ATOM 0 HG22 VAL A 11 -8.485 2.650 -2.309 1.00 0.49 H new ATOM 0 HG23 VAL A 11 -9.842 2.300 -1.212 1.00 0.49 H new ATOM 180 N LYS A 12 -7.471 3.681 2.582 1.00 0.26 N ATOM 181 CA LYS A 12 -6.781 4.350 3.703 1.00 0.30 C ATOM 182 C LYS A 12 -5.687 3.449 4.251 1.00 0.27 C ATOM 183 O LYS A 12 -4.542 3.871 4.433 1.00 0.32 O ATOM 184 CB LYS A 12 -7.762 4.802 4.801 1.00 0.38 C ATOM 185 CG LYS A 12 -8.598 3.716 5.465 1.00 1.15 C ATOM 186 CD LYS A 12 -7.832 2.999 6.570 1.00 2.01 C ATOM 187 CE LYS A 12 -8.293 3.425 7.963 1.00 2.92 C ATOM 188 NZ LYS A 12 -9.314 2.500 8.524 1.00 3.46 N ATOM 0 H LYS A 12 -8.446 3.438 2.759 1.00 0.26 H new ATOM 0 HA LYS A 12 -6.316 5.260 3.323 1.00 0.30 H new ATOM 0 HB2 LYS A 12 -7.192 5.313 5.576 1.00 0.38 H new ATOM 0 HB3 LYS A 12 -8.441 5.536 4.368 1.00 0.38 H new ATOM 0 HG2 LYS A 12 -9.503 4.159 5.880 1.00 1.15 H new ATOM 0 HG3 LYS A 12 -8.913 2.992 4.714 1.00 1.15 H new ATOM 0 HD2 LYS A 12 -7.962 1.922 6.460 1.00 2.01 H new ATOM 0 HD3 LYS A 12 -6.767 3.204 6.463 1.00 2.01 H new ATOM 0 HE2 LYS A 12 -7.434 3.464 8.632 1.00 2.92 H new ATOM 0 HE3 LYS A 12 -8.705 4.433 7.915 1.00 2.92 H new ATOM 0 HZ1 LYS A 12 -9.269 2.523 9.563 1.00 3.46 H new ATOM 0 HZ2 LYS A 12 -10.260 2.797 8.212 1.00 3.46 H new ATOM 0 HZ3 LYS A 12 -9.127 1.533 8.190 1.00 3.46 H new ATOM 202 N ALA A 13 -6.031 2.176 4.366 1.00 0.25 N ATOM 203 CA ALA A 13 -5.100 1.133 4.800 1.00 0.26 C ATOM 204 C ALA A 13 -3.888 1.037 3.862 1.00 0.22 C ATOM 205 O ALA A 13 -2.751 1.109 4.314 1.00 0.22 O ATOM 206 CB ALA A 13 -5.814 -0.215 4.885 1.00 0.30 C ATOM 0 H ALA A 13 -6.968 1.830 4.161 1.00 0.25 H new ATOM 0 HA ALA A 13 -4.735 1.403 5.791 1.00 0.26 H new ATOM 0 HB1 ALA A 13 -5.109 -0.980 5.209 1.00 0.30 H new ATOM 0 HB2 ALA A 13 -6.632 -0.149 5.602 1.00 0.30 H new ATOM 0 HB3 ALA A 13 -6.211 -0.479 3.905 1.00 0.30 H new ATOM 212 N PHE A 14 -4.145 0.939 2.546 1.00 0.21 N ATOM 213 CA PHE A 14 -3.074 0.840 1.534 1.00 0.19 C ATOM 214 C PHE A 14 -2.062 1.992 1.660 1.00 0.17 C ATOM 215 O PHE A 14 -0.887 1.764 1.943 1.00 0.21 O ATOM 216 CB PHE A 14 -3.671 0.815 0.111 1.00 0.19 C ATOM 217 CG PHE A 14 -2.716 0.294 -0.929 1.00 0.17 C ATOM 218 CD1 PHE A 14 -2.562 -1.071 -1.121 1.00 1.22 C ATOM 219 CD2 PHE A 14 -1.968 1.165 -1.706 1.00 1.16 C ATOM 220 CE1 PHE A 14 -1.692 -1.553 -2.070 1.00 1.21 C ATOM 221 CE2 PHE A 14 -1.090 0.682 -2.656 1.00 1.17 C ATOM 222 CZ PHE A 14 -0.953 -0.676 -2.833 1.00 0.16 C ATOM 0 H PHE A 14 -5.087 0.926 2.156 1.00 0.21 H new ATOM 0 HA PHE A 14 -2.543 -0.095 1.715 1.00 0.19 H new ATOM 0 HB2 PHE A 14 -4.568 0.196 0.112 1.00 0.19 H new ATOM 0 HB3 PHE A 14 -3.980 1.824 -0.163 1.00 0.19 H new ATOM 0 HD1 PHE A 14 -3.132 -1.763 -0.518 1.00 1.22 H new ATOM 0 HD2 PHE A 14 -2.073 2.231 -1.567 1.00 1.16 H new ATOM 0 HE1 PHE A 14 -1.588 -2.618 -2.217 1.00 1.21 H new ATOM 0 HE2 PHE A 14 -0.513 1.368 -3.258 1.00 1.17 H new ATOM 0 HZ PHE A 14 -0.264 -1.055 -3.573 1.00 0.16 H new ATOM 232 N LYS A 15 -2.548 3.228 1.499 1.00 0.17 N ATOM 233 CA LYS A 15 -1.718 4.432 1.598 1.00 0.17 C ATOM 234 C LYS A 15 -0.948 4.506 2.925 1.00 0.14 C ATOM 235 O LYS A 15 0.222 4.880 2.945 1.00 0.14 O ATOM 236 CB LYS A 15 -2.606 5.679 1.450 1.00 0.25 C ATOM 237 CG LYS A 15 -3.626 5.586 0.315 1.00 0.64 C ATOM 238 CD LYS A 15 -3.055 6.019 -1.019 1.00 0.58 C ATOM 239 CE LYS A 15 -3.352 7.488 -1.322 1.00 0.82 C ATOM 240 NZ LYS A 15 -3.200 8.364 -0.120 1.00 0.93 N ATOM 0 H LYS A 15 -3.529 3.421 1.296 1.00 0.17 H new ATOM 0 HA LYS A 15 -0.982 4.389 0.795 1.00 0.17 H new ATOM 0 HB2 LYS A 15 -3.136 5.848 2.387 1.00 0.25 H new ATOM 0 HB3 LYS A 15 -1.969 6.548 1.282 1.00 0.25 H new ATOM 0 HG2 LYS A 15 -3.984 4.559 0.237 1.00 0.64 H new ATOM 0 HG3 LYS A 15 -4.489 6.207 0.555 1.00 0.64 H new ATOM 0 HD2 LYS A 15 -1.977 5.860 -1.020 1.00 0.58 H new ATOM 0 HD3 LYS A 15 -3.470 5.395 -1.810 1.00 0.58 H new ATOM 0 HE2 LYS A 15 -2.682 7.836 -2.108 1.00 0.82 H new ATOM 0 HE3 LYS A 15 -4.368 7.578 -1.707 1.00 0.82 H new ATOM 0 HZ1 LYS A 15 -3.262 9.362 -0.407 1.00 0.93 H new ATOM 0 HZ2 LYS A 15 -3.957 8.153 0.562 1.00 0.93 H new ATOM 0 HZ3 LYS A 15 -2.276 8.188 0.323 1.00 0.93 H new ATOM 254 N ALA A 16 -1.616 4.144 4.025 1.00 0.15 N ATOM 255 CA ALA A 16 -1.008 4.156 5.359 1.00 0.16 C ATOM 256 C ALA A 16 0.157 3.164 5.460 1.00 0.15 C ATOM 257 O ALA A 16 1.260 3.539 5.856 1.00 0.18 O ATOM 258 CB ALA A 16 -2.052 3.856 6.430 1.00 0.20 C ATOM 0 H ALA A 16 -2.588 3.836 4.016 1.00 0.15 H new ATOM 0 HA ALA A 16 -0.609 5.157 5.526 1.00 0.16 H new ATOM 0 HB1 ALA A 16 -1.580 3.870 7.412 1.00 0.20 H new ATOM 0 HB2 ALA A 16 -2.837 4.611 6.394 1.00 0.20 H new ATOM 0 HB3 ALA A 16 -2.486 2.872 6.250 1.00 0.20 H new ATOM 264 N LEU A 17 -0.094 1.903 5.062 1.00 0.15 N ATOM 265 CA LEU A 17 0.932 0.838 5.078 1.00 0.17 C ATOM 266 C LEU A 17 2.219 1.281 4.377 1.00 0.15 C ATOM 267 O LEU A 17 3.320 1.114 4.906 1.00 0.19 O ATOM 268 CB LEU A 17 0.399 -0.430 4.385 1.00 0.21 C ATOM 269 CG LEU A 17 -0.657 -1.225 5.161 1.00 0.25 C ATOM 270 CD1 LEU A 17 -0.774 -2.635 4.602 1.00 0.27 C ATOM 271 CD2 LEU A 17 -0.353 -1.257 6.652 1.00 0.33 C ATOM 0 H LEU A 17 -1.005 1.593 4.723 1.00 0.15 H new ATOM 0 HA LEU A 17 1.159 0.626 6.123 1.00 0.17 H new ATOM 0 HB2 LEU A 17 -0.025 -0.143 3.423 1.00 0.21 H new ATOM 0 HB3 LEU A 17 1.242 -1.089 4.178 1.00 0.21 H new ATOM 0 HG LEU A 17 -1.614 -0.719 5.036 1.00 0.25 H new ATOM 0 HD11 LEU A 17 -1.528 -3.187 5.163 1.00 0.27 H new ATOM 0 HD12 LEU A 17 -1.065 -2.587 3.553 1.00 0.27 H new ATOM 0 HD13 LEU A 17 0.187 -3.142 4.689 1.00 0.27 H new ATOM 0 HD21 LEU A 17 -1.124 -1.829 7.168 1.00 0.33 H new ATOM 0 HD22 LEU A 17 0.618 -1.725 6.815 1.00 0.33 H new ATOM 0 HD23 LEU A 17 -0.335 -0.239 7.042 1.00 0.33 H new ATOM 283 N LEU A 18 2.063 1.847 3.181 1.00 0.12 N ATOM 284 CA LEU A 18 3.201 2.333 2.390 1.00 0.12 C ATOM 285 C LEU A 18 3.930 3.477 3.099 1.00 0.13 C ATOM 286 O LEU A 18 5.150 3.451 3.245 1.00 0.15 O ATOM 287 CB LEU A 18 2.730 2.807 1.010 1.00 0.12 C ATOM 288 CG LEU A 18 1.932 1.780 0.201 1.00 0.13 C ATOM 289 CD1 LEU A 18 1.071 2.488 -0.832 1.00 0.22 C ATOM 290 CD2 LEU A 18 2.861 0.765 -0.457 1.00 0.15 C ATOM 0 H LEU A 18 1.156 1.982 2.734 1.00 0.12 H new ATOM 0 HA LEU A 18 3.896 1.501 2.273 1.00 0.12 H new ATOM 0 HB2 LEU A 18 2.116 3.698 1.140 1.00 0.12 H new ATOM 0 HB3 LEU A 18 3.603 3.104 0.429 1.00 0.12 H new ATOM 0 HG LEU A 18 1.277 1.233 0.879 1.00 0.13 H new ATOM 0 HD11 LEU A 18 0.507 1.750 -1.403 1.00 0.22 H new ATOM 0 HD12 LEU A 18 0.379 3.163 -0.328 1.00 0.22 H new ATOM 0 HD13 LEU A 18 1.708 3.059 -1.507 1.00 0.22 H new ATOM 0 HD21 LEU A 18 2.271 0.047 -1.026 1.00 0.15 H new ATOM 0 HD22 LEU A 18 3.548 1.282 -1.127 1.00 0.15 H new ATOM 0 HD23 LEU A 18 3.429 0.241 0.311 1.00 0.15 H new ATOM 302 N LYS A 19 3.163 4.467 3.562 1.00 0.17 N ATOM 303 CA LYS A 19 3.722 5.651 4.228 1.00 0.21 C ATOM 304 C LYS A 19 4.457 5.319 5.543 1.00 0.24 C ATOM 305 O LYS A 19 5.305 6.097 5.988 1.00 0.32 O ATOM 306 CB LYS A 19 2.618 6.688 4.455 1.00 0.23 C ATOM 307 CG LYS A 19 2.167 7.353 3.158 1.00 0.25 C ATOM 308 CD LYS A 19 1.120 8.441 3.403 1.00 0.38 C ATOM 309 CE LYS A 19 1.720 9.843 3.316 1.00 0.80 C ATOM 310 NZ LYS A 19 0.721 10.852 2.872 1.00 1.39 N ATOM 0 H LYS A 19 2.146 4.473 3.488 1.00 0.17 H new ATOM 0 HA LYS A 19 4.480 6.068 3.565 1.00 0.21 H new ATOM 0 HB2 LYS A 19 1.763 6.206 4.929 1.00 0.23 H new ATOM 0 HB3 LYS A 19 2.977 7.451 5.145 1.00 0.23 H new ATOM 0 HG2 LYS A 19 3.031 7.788 2.655 1.00 0.25 H new ATOM 0 HG3 LYS A 19 1.755 6.598 2.488 1.00 0.25 H new ATOM 0 HD2 LYS A 19 0.318 8.344 2.671 1.00 0.38 H new ATOM 0 HD3 LYS A 19 0.673 8.299 4.387 1.00 0.38 H new ATOM 0 HE2 LYS A 19 2.115 10.129 4.291 1.00 0.80 H new ATOM 0 HE3 LYS A 19 2.560 9.835 2.621 1.00 0.80 H new ATOM 0 HZ1 LYS A 19 1.170 11.789 2.827 1.00 1.39 H new ATOM 0 HZ2 LYS A 19 0.362 10.594 1.930 1.00 1.39 H new ATOM 0 HZ3 LYS A 19 -0.069 10.879 3.548 1.00 1.39 H new ATOM 324 N GLU A 20 4.186 4.144 6.125 1.00 0.26 N ATOM 325 CA GLU A 20 4.889 3.695 7.339 1.00 0.30 C ATOM 326 C GLU A 20 6.346 3.283 7.028 1.00 0.27 C ATOM 327 O GLU A 20 7.193 3.266 7.930 1.00 0.30 O ATOM 328 CB GLU A 20 4.142 2.518 7.995 1.00 0.39 C ATOM 329 CG GLU A 20 2.861 2.924 8.718 1.00 0.48 C ATOM 330 CD GLU A 20 2.226 1.771 9.467 1.00 1.05 C ATOM 331 OE1 GLU A 20 2.753 1.395 10.532 1.00 1.76 O ATOM 332 OE2 GLU A 20 1.212 1.226 8.985 1.00 1.75 O ATOM 0 H GLU A 20 3.487 3.487 5.778 1.00 0.26 H new ATOM 0 HA GLU A 20 4.912 4.535 8.033 1.00 0.30 H new ATOM 0 HB2 GLU A 20 3.897 1.783 7.228 1.00 0.39 H new ATOM 0 HB3 GLU A 20 4.808 2.028 8.705 1.00 0.39 H new ATOM 0 HG2 GLU A 20 3.083 3.729 9.418 1.00 0.48 H new ATOM 0 HG3 GLU A 20 2.148 3.319 7.994 1.00 0.48 H new ATOM 339 N GLU A 21 6.616 2.950 5.753 1.00 0.24 N ATOM 340 CA GLU A 21 7.952 2.536 5.280 1.00 0.26 C ATOM 341 C GLU A 21 8.424 1.256 5.984 1.00 0.28 C ATOM 342 O GLU A 21 9.314 1.288 6.841 1.00 0.42 O ATOM 343 CB GLU A 21 8.980 3.672 5.442 1.00 0.28 C ATOM 344 CG GLU A 21 8.631 4.917 4.632 1.00 0.33 C ATOM 345 CD GLU A 21 9.664 6.021 4.758 1.00 0.44 C ATOM 346 OE1 GLU A 21 10.866 5.738 4.591 1.00 1.17 O ATOM 347 OE2 GLU A 21 9.269 7.170 5.027 1.00 1.19 O ATOM 0 H GLU A 21 5.910 2.960 5.017 1.00 0.24 H new ATOM 0 HA GLU A 21 7.868 2.315 4.216 1.00 0.26 H new ATOM 0 HB2 GLU A 21 9.052 3.940 6.496 1.00 0.28 H new ATOM 0 HB3 GLU A 21 9.962 3.311 5.137 1.00 0.28 H new ATOM 0 HG2 GLU A 21 8.528 4.643 3.582 1.00 0.33 H new ATOM 0 HG3 GLU A 21 7.662 5.295 4.959 1.00 0.33 H new ATOM 354 N LYS A 22 7.809 0.135 5.610 1.00 0.24 N ATOM 355 CA LYS A 22 8.107 -1.170 6.208 1.00 0.27 C ATOM 356 C LYS A 22 8.118 -2.281 5.150 1.00 0.33 C ATOM 357 O LYS A 22 8.979 -3.162 5.178 1.00 0.74 O ATOM 358 CB LYS A 22 7.059 -1.473 7.303 1.00 0.37 C ATOM 359 CG LYS A 22 6.913 -2.953 7.666 1.00 0.95 C ATOM 360 CD LYS A 22 6.290 -3.143 9.045 1.00 1.24 C ATOM 361 CE LYS A 22 5.928 -4.603 9.315 1.00 1.69 C ATOM 362 NZ LYS A 22 7.027 -5.535 8.947 1.00 2.44 N ATOM 0 H LYS A 22 7.091 0.103 4.886 1.00 0.24 H new ATOM 0 HA LYS A 22 9.102 -1.136 6.651 1.00 0.27 H new ATOM 0 HB2 LYS A 22 7.325 -0.918 8.203 1.00 0.37 H new ATOM 0 HB3 LYS A 22 6.091 -1.098 6.972 1.00 0.37 H new ATOM 0 HG2 LYS A 22 6.296 -3.451 6.918 1.00 0.95 H new ATOM 0 HG3 LYS A 22 7.892 -3.431 7.641 1.00 0.95 H new ATOM 0 HD2 LYS A 22 6.986 -2.795 9.808 1.00 1.24 H new ATOM 0 HD3 LYS A 22 5.395 -2.527 9.126 1.00 1.24 H new ATOM 0 HE2 LYS A 22 5.689 -4.726 10.371 1.00 1.69 H new ATOM 0 HE3 LYS A 22 5.031 -4.862 8.753 1.00 1.69 H new ATOM 0 HZ1 LYS A 22 6.832 -6.476 9.344 1.00 2.44 H new ATOM 0 HZ2 LYS A 22 7.092 -5.603 7.911 1.00 2.44 H new ATOM 0 HZ3 LYS A 22 7.927 -5.178 9.328 1.00 2.44 H new ATOM 376 N PHE A 23 7.151 -2.233 4.233 1.00 0.25 N ATOM 377 CA PHE A 23 6.988 -3.256 3.193 1.00 0.25 C ATOM 378 C PHE A 23 7.947 -3.038 2.029 1.00 0.23 C ATOM 379 O PHE A 23 8.003 -1.955 1.449 1.00 0.30 O ATOM 380 CB PHE A 23 5.541 -3.251 2.714 1.00 0.36 C ATOM 381 CG PHE A 23 4.585 -3.300 3.877 1.00 0.34 C ATOM 382 CD1 PHE A 23 4.447 -4.467 4.616 1.00 1.25 C ATOM 383 CD2 PHE A 23 3.961 -2.153 4.332 1.00 1.22 C ATOM 384 CE1 PHE A 23 3.630 -4.507 5.729 1.00 1.27 C ATOM 385 CE2 PHE A 23 3.146 -2.188 5.447 1.00 1.21 C ATOM 386 CZ PHE A 23 2.975 -3.367 6.144 1.00 0.35 C ATOM 0 H PHE A 23 6.458 -1.486 4.188 1.00 0.25 H new ATOM 0 HA PHE A 23 7.229 -4.230 3.620 1.00 0.25 H new ATOM 0 HB2 PHE A 23 5.354 -2.355 2.123 1.00 0.36 H new ATOM 0 HB3 PHE A 23 5.368 -4.106 2.061 1.00 0.36 H new ATOM 0 HD1 PHE A 23 4.985 -5.354 4.317 1.00 1.25 H new ATOM 0 HD2 PHE A 23 4.112 -1.220 3.810 1.00 1.22 H new ATOM 0 HE1 PHE A 23 3.504 -5.431 6.274 1.00 1.27 H new ATOM 0 HE2 PHE A 23 2.642 -1.291 5.774 1.00 1.21 H new ATOM 0 HZ PHE A 23 2.331 -3.396 7.011 1.00 0.35 H new ATOM 396 N SER A 24 8.689 -4.090 1.691 1.00 0.22 N ATOM 397 CA SER A 24 9.713 -4.027 0.642 1.00 0.27 C ATOM 398 C SER A 24 9.263 -4.669 -0.681 1.00 0.26 C ATOM 399 O SER A 24 10.036 -4.716 -1.639 1.00 0.44 O ATOM 400 CB SER A 24 11.012 -4.678 1.162 1.00 0.37 C ATOM 401 OG SER A 24 10.941 -6.103 1.156 1.00 1.04 O ATOM 0 H SER A 24 8.601 -5.006 2.131 1.00 0.22 H new ATOM 0 HA SER A 24 9.890 -2.976 0.414 1.00 0.27 H new ATOM 0 HB2 SER A 24 11.850 -4.355 0.545 1.00 0.37 H new ATOM 0 HB3 SER A 24 11.210 -4.330 2.176 1.00 0.37 H new ATOM 0 HG SER A 24 10.176 -6.395 1.695 1.00 1.04 H new ATOM 407 N SER A 25 8.019 -5.143 -0.740 1.00 0.21 N ATOM 408 CA SER A 25 7.481 -5.760 -1.956 1.00 0.22 C ATOM 409 C SER A 25 5.946 -5.768 -1.934 1.00 0.20 C ATOM 410 O SER A 25 5.325 -5.419 -0.927 1.00 0.24 O ATOM 411 CB SER A 25 8.027 -7.195 -2.129 1.00 0.31 C ATOM 412 OG SER A 25 7.960 -7.940 -0.920 1.00 0.43 O ATOM 0 H SER A 25 7.363 -5.112 0.040 1.00 0.21 H new ATOM 0 HA SER A 25 7.806 -5.163 -2.808 1.00 0.22 H new ATOM 0 HB2 SER A 25 7.457 -7.709 -2.903 1.00 0.31 H new ATOM 0 HB3 SER A 25 9.061 -7.151 -2.471 1.00 0.31 H new ATOM 0 HG SER A 25 8.313 -8.842 -1.071 1.00 0.43 H new ATOM 418 N GLN A 26 5.344 -6.160 -3.061 1.00 0.22 N ATOM 419 CA GLN A 26 3.881 -6.254 -3.192 1.00 0.23 C ATOM 420 C GLN A 26 3.328 -7.337 -2.259 1.00 0.27 C ATOM 421 O GLN A 26 2.579 -7.042 -1.331 1.00 0.44 O ATOM 422 CB GLN A 26 3.506 -6.568 -4.650 1.00 0.33 C ATOM 423 CG GLN A 26 4.396 -5.885 -5.690 1.00 0.48 C ATOM 424 CD GLN A 26 3.985 -6.199 -7.119 1.00 0.76 C ATOM 425 OE1 GLN A 26 3.427 -7.262 -7.396 1.00 1.53 O ATOM 426 NE2 GLN A 26 4.251 -5.279 -8.037 1.00 0.81 N ATOM 0 H GLN A 26 5.852 -6.421 -3.906 1.00 0.22 H new ATOM 0 HA GLN A 26 3.441 -5.298 -2.909 1.00 0.23 H new ATOM 0 HB2 GLN A 26 3.553 -7.646 -4.801 1.00 0.33 H new ATOM 0 HB3 GLN A 26 2.472 -6.267 -4.820 1.00 0.33 H new ATOM 0 HG2 GLN A 26 4.363 -4.806 -5.537 1.00 0.48 H new ATOM 0 HG3 GLN A 26 5.429 -6.197 -5.538 1.00 0.48 H new ATOM 0 HE21 GLN A 26 4.715 -4.411 -7.769 1.00 0.81 H new ATOM 0 HE22 GLN A 26 3.992 -5.440 -9.010 1.00 0.81 H new ATOM 435 N GLY A 27 3.794 -8.570 -2.458 1.00 0.23 N ATOM 436 CA GLY A 27 3.381 -9.715 -1.630 1.00 0.25 C ATOM 437 C GLY A 27 3.458 -9.466 -0.121 1.00 0.23 C ATOM 438 O GLY A 27 2.682 -10.040 0.647 1.00 0.30 O ATOM 0 H GLY A 27 4.463 -8.808 -3.190 1.00 0.23 H new ATOM 0 HA2 GLY A 27 2.357 -9.985 -1.889 1.00 0.25 H new ATOM 0 HA3 GLY A 27 4.009 -10.571 -1.877 1.00 0.25 H new ATOM 442 N GLU A 28 4.377 -8.584 0.295 1.00 0.22 N ATOM 443 CA GLU A 28 4.541 -8.211 1.698 1.00 0.25 C ATOM 444 C GLU A 28 3.311 -7.444 2.217 1.00 0.20 C ATOM 445 O GLU A 28 2.753 -7.785 3.262 1.00 0.24 O ATOM 446 CB GLU A 28 5.818 -7.362 1.847 1.00 0.34 C ATOM 447 CG GLU A 28 6.608 -7.644 3.122 1.00 0.96 C ATOM 448 CD GLU A 28 7.991 -7.021 3.109 1.00 1.05 C ATOM 449 OE1 GLU A 28 8.736 -7.246 2.139 1.00 1.59 O ATOM 450 OE2 GLU A 28 8.327 -6.294 4.059 1.00 1.62 O ATOM 0 H GLU A 28 5.025 -8.112 -0.335 1.00 0.22 H new ATOM 0 HA GLU A 28 4.635 -9.116 2.298 1.00 0.25 H new ATOM 0 HB2 GLU A 28 6.462 -7.540 0.986 1.00 0.34 H new ATOM 0 HB3 GLU A 28 5.544 -6.307 1.828 1.00 0.34 H new ATOM 0 HG2 GLU A 28 6.052 -7.265 3.979 1.00 0.96 H new ATOM 0 HG3 GLU A 28 6.702 -8.722 3.255 1.00 0.96 H new ATOM 457 N ILE A 29 2.874 -6.430 1.457 1.00 0.17 N ATOM 458 CA ILE A 29 1.687 -5.642 1.826 1.00 0.15 C ATOM 459 C ILE A 29 0.389 -6.413 1.508 1.00 0.14 C ATOM 460 O ILE A 29 -0.639 -6.193 2.154 1.00 0.16 O ATOM 461 CB ILE A 29 1.701 -4.202 1.195 1.00 0.16 C ATOM 462 CG1 ILE A 29 0.342 -3.759 0.632 1.00 0.15 C ATOM 463 CG2 ILE A 29 2.764 -4.064 0.110 1.00 0.23 C ATOM 464 CD1 ILE A 29 0.352 -2.322 0.145 1.00 0.16 C ATOM 0 H ILE A 29 3.321 -6.137 0.588 1.00 0.17 H new ATOM 0 HA ILE A 29 1.720 -5.492 2.905 1.00 0.15 H new ATOM 0 HB ILE A 29 1.943 -3.541 2.027 1.00 0.16 H new ATOM 0 HG12 ILE A 29 0.063 -4.416 -0.192 1.00 0.15 H new ATOM 0 HG13 ILE A 29 -0.421 -3.872 1.403 1.00 0.15 H new ATOM 0 HG21 ILE A 29 2.738 -3.054 -0.298 1.00 0.23 H new ATOM 0 HG22 ILE A 29 3.748 -4.257 0.538 1.00 0.23 H new ATOM 0 HG23 ILE A 29 2.567 -4.782 -0.686 1.00 0.23 H new ATOM 0 HD11 ILE A 29 -0.633 -2.062 -0.242 1.00 0.16 H new ATOM 0 HD12 ILE A 29 0.603 -1.659 0.973 1.00 0.16 H new ATOM 0 HD13 ILE A 29 1.094 -2.211 -0.646 1.00 0.16 H new ATOM 476 N VAL A 30 0.467 -7.386 0.582 1.00 0.14 N ATOM 477 CA VAL A 30 -0.672 -8.266 0.268 1.00 0.16 C ATOM 478 C VAL A 30 -1.086 -9.045 1.521 1.00 0.17 C ATOM 479 O VAL A 30 -2.253 -9.034 1.918 1.00 0.24 O ATOM 480 CB VAL A 30 -0.334 -9.278 -0.865 1.00 0.18 C ATOM 481 CG1 VAL A 30 -1.467 -10.272 -1.074 1.00 0.29 C ATOM 482 CG2 VAL A 30 -0.026 -8.569 -2.178 1.00 0.23 C ATOM 0 H VAL A 30 1.307 -7.582 0.038 1.00 0.14 H new ATOM 0 HA VAL A 30 -1.488 -7.630 -0.075 1.00 0.16 H new ATOM 0 HB VAL A 30 0.557 -9.820 -0.547 1.00 0.18 H new ATOM 0 HG11 VAL A 30 -1.200 -10.965 -1.872 1.00 0.29 H new ATOM 0 HG12 VAL A 30 -1.638 -10.828 -0.152 1.00 0.29 H new ATOM 0 HG13 VAL A 30 -2.376 -9.736 -1.348 1.00 0.29 H new ATOM 0 HG21 VAL A 30 0.205 -9.308 -2.945 1.00 0.23 H new ATOM 0 HG22 VAL A 30 -0.892 -7.984 -2.487 1.00 0.23 H new ATOM 0 HG23 VAL A 30 0.829 -7.907 -2.042 1.00 0.23 H new ATOM 492 N ALA A 31 -0.097 -9.682 2.158 1.00 0.17 N ATOM 493 CA ALA A 31 -0.311 -10.449 3.388 1.00 0.21 C ATOM 494 C ALA A 31 -0.695 -9.539 4.561 1.00 0.21 C ATOM 495 O ALA A 31 -1.590 -9.870 5.342 1.00 0.26 O ATOM 496 CB ALA A 31 0.939 -11.257 3.725 1.00 0.25 C ATOM 0 H ALA A 31 0.871 -9.680 1.836 1.00 0.17 H new ATOM 0 HA ALA A 31 -1.143 -11.133 3.218 1.00 0.21 H new ATOM 0 HB1 ALA A 31 0.770 -11.824 4.641 1.00 0.25 H new ATOM 0 HB2 ALA A 31 1.159 -11.944 2.908 1.00 0.25 H new ATOM 0 HB3 ALA A 31 1.782 -10.581 3.867 1.00 0.25 H new ATOM 502 N ALA A 32 -0.035 -8.377 4.658 1.00 0.18 N ATOM 503 CA ALA A 32 -0.285 -7.406 5.737 1.00 0.20 C ATOM 504 C ALA A 32 -1.765 -7.010 5.841 1.00 0.18 C ATOM 505 O ALA A 32 -2.354 -7.070 6.921 1.00 0.24 O ATOM 506 CB ALA A 32 0.578 -6.165 5.538 1.00 0.21 C ATOM 0 H ALA A 32 0.683 -8.083 3.996 1.00 0.18 H new ATOM 0 HA ALA A 32 -0.016 -7.892 6.675 1.00 0.20 H new ATOM 0 HB1 ALA A 32 0.384 -5.455 6.342 1.00 0.21 H new ATOM 0 HB2 ALA A 32 1.631 -6.448 5.550 1.00 0.21 H new ATOM 0 HB3 ALA A 32 0.337 -5.704 4.580 1.00 0.21 H new ATOM 512 N LEU A 33 -2.374 -6.641 4.708 1.00 0.15 N ATOM 513 CA LEU A 33 -3.787 -6.236 4.693 1.00 0.15 C ATOM 514 C LEU A 33 -4.725 -7.405 5.055 1.00 0.17 C ATOM 515 O LEU A 33 -5.806 -7.183 5.597 1.00 0.21 O ATOM 516 CB LEU A 33 -4.182 -5.615 3.340 1.00 0.21 C ATOM 517 CG LEU A 33 -3.373 -4.369 2.943 1.00 0.29 C ATOM 518 CD1 LEU A 33 -3.369 -4.179 1.433 1.00 0.47 C ATOM 519 CD2 LEU A 33 -3.927 -3.129 3.636 1.00 0.37 C ATOM 0 H LEU A 33 -1.917 -6.614 3.797 1.00 0.15 H new ATOM 0 HA LEU A 33 -3.904 -5.472 5.461 1.00 0.15 H new ATOM 0 HB2 LEU A 33 -4.066 -6.370 2.562 1.00 0.21 H new ATOM 0 HB3 LEU A 33 -5.239 -5.350 3.372 1.00 0.21 H new ATOM 0 HG LEU A 33 -2.343 -4.517 3.268 1.00 0.29 H new ATOM 0 HD11 LEU A 33 -2.790 -3.291 1.180 1.00 0.47 H new ATOM 0 HD12 LEU A 33 -2.921 -5.052 0.958 1.00 0.47 H new ATOM 0 HD13 LEU A 33 -4.393 -4.058 1.079 1.00 0.47 H new ATOM 0 HD21 LEU A 33 -3.342 -2.257 3.343 1.00 0.37 H new ATOM 0 HD22 LEU A 33 -4.967 -2.983 3.344 1.00 0.37 H new ATOM 0 HD23 LEU A 33 -3.868 -3.259 4.717 1.00 0.37 H new ATOM 531 N GLN A 34 -4.297 -8.650 4.823 1.00 0.20 N ATOM 532 CA GLN A 34 -5.111 -9.810 5.218 1.00 0.26 C ATOM 533 C GLN A 34 -5.197 -9.905 6.748 1.00 0.29 C ATOM 534 O GLN A 34 -6.228 -10.298 7.298 1.00 0.38 O ATOM 535 CB GLN A 34 -4.551 -11.120 4.635 1.00 0.29 C ATOM 536 CG GLN A 34 -4.310 -11.081 3.124 1.00 0.33 C ATOM 537 CD GLN A 34 -4.733 -12.336 2.393 1.00 0.58 C ATOM 538 OE1 GLN A 34 -5.139 -13.333 2.996 1.00 1.12 O ATOM 539 NE2 GLN A 34 -4.658 -12.277 1.079 1.00 0.58 N ATOM 0 H GLN A 34 -3.411 -8.881 4.373 1.00 0.20 H new ATOM 0 HA GLN A 34 -6.112 -9.665 4.812 1.00 0.26 H new ATOM 0 HB2 GLN A 34 -3.612 -11.355 5.136 1.00 0.29 H new ATOM 0 HB3 GLN A 34 -5.244 -11.931 4.860 1.00 0.29 H new ATOM 0 HG2 GLN A 34 -4.848 -10.231 2.704 1.00 0.33 H new ATOM 0 HG3 GLN A 34 -3.249 -10.908 2.941 1.00 0.33 H new ATOM 0 HE21 GLN A 34 -4.315 -11.430 0.625 1.00 0.58 H new ATOM 0 HE22 GLN A 34 -4.942 -13.078 0.515 1.00 0.58 H new ATOM 548 N GLU A 35 -4.119 -9.486 7.422 1.00 0.28 N ATOM 549 CA GLU A 35 -4.063 -9.457 8.886 1.00 0.34 C ATOM 550 C GLU A 35 -4.833 -8.250 9.440 1.00 0.34 C ATOM 551 O GLU A 35 -5.417 -8.324 10.521 1.00 0.45 O ATOM 552 CB GLU A 35 -2.602 -9.412 9.357 1.00 0.37 C ATOM 553 CG GLU A 35 -1.707 -10.447 8.674 1.00 0.65 C ATOM 554 CD GLU A 35 -0.994 -11.351 9.654 1.00 1.20 C ATOM 555 OE1 GLU A 35 -1.680 -12.066 10.407 1.00 1.94 O ATOM 556 OE2 GLU A 35 0.248 -11.328 9.684 1.00 1.78 O ATOM 0 H GLU A 35 -3.265 -9.159 6.969 1.00 0.28 H new ATOM 0 HA GLU A 35 -4.533 -10.365 9.264 1.00 0.34 H new ATOM 0 HB2 GLU A 35 -2.199 -8.416 9.171 1.00 0.37 H new ATOM 0 HB3 GLU A 35 -2.571 -9.572 10.435 1.00 0.37 H new ATOM 0 HG2 GLU A 35 -2.312 -11.055 8.002 1.00 0.65 H new ATOM 0 HG3 GLU A 35 -0.968 -9.932 8.060 1.00 0.65 H new ATOM 563 N GLN A 36 -4.840 -7.148 8.673 1.00 0.26 N ATOM 564 CA GLN A 36 -5.556 -5.922 9.050 1.00 0.28 C ATOM 565 C GLN A 36 -7.069 -6.149 9.097 1.00 0.30 C ATOM 566 O GLN A 36 -7.731 -5.759 10.058 1.00 0.39 O ATOM 567 CB GLN A 36 -5.232 -4.792 8.061 1.00 0.26 C ATOM 568 CG GLN A 36 -3.801 -4.265 8.175 1.00 0.31 C ATOM 569 CD GLN A 36 -3.723 -2.746 8.134 1.00 0.49 C ATOM 570 OE1 GLN A 36 -4.286 -2.111 7.245 1.00 1.42 O ATOM 571 NE2 GLN A 36 -3.043 -2.159 9.105 1.00 0.65 N ATOM 0 H GLN A 36 -4.352 -7.083 7.780 1.00 0.26 H new ATOM 0 HA GLN A 36 -5.223 -5.638 10.048 1.00 0.28 H new ATOM 0 HB2 GLN A 36 -5.397 -5.152 7.045 1.00 0.26 H new ATOM 0 HB3 GLN A 36 -5.927 -3.968 8.224 1.00 0.26 H new ATOM 0 HG2 GLN A 36 -3.361 -4.621 9.107 1.00 0.31 H new ATOM 0 HG3 GLN A 36 -3.202 -4.676 7.362 1.00 0.31 H new ATOM 0 HE21 GLN A 36 -2.590 -2.723 9.824 1.00 0.65 H new ATOM 0 HE22 GLN A 36 -2.971 -1.142 9.135 1.00 0.65 H new ATOM 580 N GLY A 37 -7.612 -6.756 8.041 1.00 0.28 N ATOM 581 CA GLY A 37 -9.043 -7.028 7.983 1.00 0.33 C ATOM 582 C GLY A 37 -9.600 -6.980 6.571 1.00 0.34 C ATOM 583 O GLY A 37 -10.730 -6.533 6.371 1.00 0.46 O ATOM 0 H GLY A 37 -7.086 -7.065 7.223 1.00 0.28 H new ATOM 0 HA2 GLY A 37 -9.238 -8.011 8.411 1.00 0.33 H new ATOM 0 HA3 GLY A 37 -9.571 -6.301 8.601 1.00 0.33 H new ATOM 587 N PHE A 38 -8.814 -7.440 5.593 1.00 0.30 N ATOM 588 CA PHE A 38 -9.236 -7.443 4.186 1.00 0.34 C ATOM 589 C PHE A 38 -9.024 -8.816 3.560 1.00 0.45 C ATOM 590 O PHE A 38 -7.896 -9.201 3.244 1.00 0.83 O ATOM 591 CB PHE A 38 -8.467 -6.388 3.384 1.00 0.31 C ATOM 592 CG PHE A 38 -8.532 -5.009 3.978 1.00 0.26 C ATOM 593 CD1 PHE A 38 -9.550 -4.129 3.640 1.00 1.19 C ATOM 594 CD2 PHE A 38 -7.572 -4.596 4.883 1.00 1.24 C ATOM 595 CE1 PHE A 38 -9.595 -2.864 4.192 1.00 1.19 C ATOM 596 CE2 PHE A 38 -7.613 -3.339 5.438 1.00 1.26 C ATOM 597 CZ PHE A 38 -8.622 -2.473 5.094 1.00 0.29 C ATOM 0 H PHE A 38 -7.879 -7.817 5.749 1.00 0.30 H new ATOM 0 HA PHE A 38 -10.299 -7.202 4.159 1.00 0.34 H new ATOM 0 HB2 PHE A 38 -7.423 -6.692 3.308 1.00 0.31 H new ATOM 0 HB3 PHE A 38 -8.864 -6.356 2.369 1.00 0.31 H new ATOM 0 HD1 PHE A 38 -10.313 -4.436 2.940 1.00 1.19 H new ATOM 0 HD2 PHE A 38 -6.776 -5.272 5.159 1.00 1.24 H new ATOM 0 HE1 PHE A 38 -10.387 -2.182 3.920 1.00 1.19 H new ATOM 0 HE2 PHE A 38 -6.854 -3.033 6.143 1.00 1.26 H new ATOM 0 HZ PHE A 38 -8.656 -1.485 5.529 1.00 0.29 H new ATOM 607 N ASP A 39 -10.121 -9.538 3.355 1.00 0.46 N ATOM 608 CA ASP A 39 -10.085 -10.878 2.746 1.00 0.58 C ATOM 609 C ASP A 39 -10.336 -10.809 1.234 1.00 0.69 C ATOM 610 O ASP A 39 -10.614 -11.822 0.590 1.00 1.55 O ATOM 611 CB ASP A 39 -11.119 -11.793 3.423 1.00 0.72 C ATOM 612 CG ASP A 39 -10.681 -12.231 4.808 1.00 1.53 C ATOM 613 OD1 ASP A 39 -9.885 -13.185 4.905 1.00 2.24 O ATOM 614 OD2 ASP A 39 -11.112 -11.605 5.797 1.00 2.21 O ATOM 0 H ASP A 39 -11.058 -9.220 3.602 1.00 0.46 H new ATOM 0 HA ASP A 39 -9.089 -11.295 2.898 1.00 0.58 H new ATOM 0 HB2 ASP A 39 -12.072 -11.270 3.494 1.00 0.72 H new ATOM 0 HB3 ASP A 39 -11.284 -12.673 2.801 1.00 0.72 H new ATOM 619 N ASN A 40 -10.205 -9.605 0.680 1.00 0.95 N ATOM 620 CA ASN A 40 -10.366 -9.355 -0.749 1.00 1.07 C ATOM 621 C ASN A 40 -9.103 -8.682 -1.291 1.00 0.91 C ATOM 622 O ASN A 40 -9.152 -7.568 -1.815 1.00 1.18 O ATOM 623 CB ASN A 40 -11.611 -8.476 -0.994 1.00 1.35 C ATOM 624 CG ASN A 40 -12.012 -8.400 -2.460 1.00 1.76 C ATOM 625 OD1 ASN A 40 -12.010 -7.326 -3.063 1.00 2.30 O ATOM 626 ND2 ASN A 40 -12.348 -9.541 -3.039 1.00 2.30 N ATOM 0 H ASN A 40 -9.982 -8.767 1.217 1.00 0.95 H new ATOM 0 HA ASN A 40 -10.511 -10.299 -1.274 1.00 1.07 H new ATOM 0 HB2 ASN A 40 -12.446 -8.871 -0.416 1.00 1.35 H new ATOM 0 HB3 ASN A 40 -11.415 -7.469 -0.625 1.00 1.35 H new ATOM 0 HD21 ASN A 40 -12.619 -9.554 -4.022 1.00 2.30 H new ATOM 0 HD22 ASN A 40 -12.336 -10.408 -2.502 1.00 2.30 H new ATOM 633 N ILE A 41 -7.964 -9.352 -1.112 1.00 0.58 N ATOM 634 CA ILE A 41 -6.666 -8.815 -1.521 1.00 0.44 C ATOM 635 C ILE A 41 -5.775 -9.927 -2.081 1.00 0.39 C ATOM 636 O ILE A 41 -5.743 -11.041 -1.553 1.00 0.62 O ATOM 637 CB ILE A 41 -5.972 -8.096 -0.318 1.00 0.40 C ATOM 638 CG1 ILE A 41 -6.272 -6.595 -0.361 1.00 0.60 C ATOM 639 CG2 ILE A 41 -4.462 -8.317 -0.281 1.00 0.39 C ATOM 640 CD1 ILE A 41 -5.304 -5.811 -1.220 1.00 1.68 C ATOM 0 H ILE A 41 -7.915 -10.276 -0.682 1.00 0.58 H new ATOM 0 HA ILE A 41 -6.826 -8.082 -2.311 1.00 0.44 H new ATOM 0 HB ILE A 41 -6.383 -8.537 0.590 1.00 0.40 H new ATOM 0 HG12 ILE A 41 -7.284 -6.445 -0.738 1.00 0.60 H new ATOM 0 HG13 ILE A 41 -6.248 -6.198 0.654 1.00 0.60 H new ATOM 0 HG21 ILE A 41 -4.039 -7.793 0.576 1.00 0.39 H new ATOM 0 HG22 ILE A 41 -4.252 -9.383 -0.195 1.00 0.39 H new ATOM 0 HG23 ILE A 41 -4.015 -7.933 -1.198 1.00 0.39 H new ATOM 0 HD11 ILE A 41 -5.576 -4.756 -1.205 1.00 1.68 H new ATOM 0 HD12 ILE A 41 -4.293 -5.931 -0.831 1.00 1.68 H new ATOM 0 HD13 ILE A 41 -5.344 -6.181 -2.244 1.00 1.68 H new ATOM 652 N ASN A 42 -5.052 -9.601 -3.150 1.00 0.33 N ATOM 653 CA ASN A 42 -4.112 -10.531 -3.790 1.00 0.31 C ATOM 654 C ASN A 42 -2.967 -9.748 -4.453 1.00 0.24 C ATOM 655 O ASN A 42 -2.958 -8.512 -4.433 1.00 0.25 O ATOM 656 CB ASN A 42 -4.828 -11.450 -4.811 1.00 0.40 C ATOM 657 CG ASN A 42 -5.653 -10.706 -5.860 1.00 0.48 C ATOM 658 OD1 ASN A 42 -5.216 -9.701 -6.417 1.00 0.66 O ATOM 659 ND2 ASN A 42 -6.848 -11.206 -6.143 1.00 0.91 N ATOM 0 H ASN A 42 -5.098 -8.687 -3.600 1.00 0.33 H new ATOM 0 HA ASN A 42 -3.691 -11.177 -3.020 1.00 0.31 H new ATOM 0 HB2 ASN A 42 -4.081 -12.059 -5.319 1.00 0.40 H new ATOM 0 HB3 ASN A 42 -5.482 -12.134 -4.270 1.00 0.40 H new ATOM 0 HD21 ASN A 42 -7.437 -10.755 -6.843 1.00 0.91 H new ATOM 0 HD22 ASN A 42 -7.178 -12.042 -5.661 1.00 0.91 H new ATOM 666 N GLN A 43 -2.006 -10.470 -5.039 1.00 0.24 N ATOM 667 CA GLN A 43 -0.839 -9.851 -5.697 1.00 0.26 C ATOM 668 C GLN A 43 -1.257 -8.868 -6.803 1.00 0.22 C ATOM 669 O GLN A 43 -0.657 -7.802 -6.950 1.00 0.24 O ATOM 670 CB GLN A 43 0.093 -10.936 -6.271 1.00 0.37 C ATOM 671 CG GLN A 43 1.530 -10.461 -6.479 1.00 0.56 C ATOM 672 CD GLN A 43 2.384 -11.476 -7.222 1.00 0.88 C ATOM 673 OE1 GLN A 43 2.582 -11.370 -8.433 1.00 1.66 O ATOM 674 NE2 GLN A 43 2.877 -12.475 -6.508 1.00 1.43 N ATOM 0 H GLN A 43 -2.009 -11.489 -5.074 1.00 0.24 H new ATOM 0 HA GLN A 43 -0.301 -9.282 -4.938 1.00 0.26 H new ATOM 0 HB2 GLN A 43 0.097 -11.793 -5.598 1.00 0.37 H new ATOM 0 HB3 GLN A 43 -0.308 -11.281 -7.224 1.00 0.37 H new ATOM 0 HG2 GLN A 43 1.521 -9.524 -7.035 1.00 0.56 H new ATOM 0 HG3 GLN A 43 1.983 -10.252 -5.510 1.00 0.56 H new ATOM 0 HE21 GLN A 43 2.690 -12.527 -5.507 1.00 1.43 H new ATOM 0 HE22 GLN A 43 3.444 -13.193 -6.959 1.00 1.43 H new ATOM 683 N SER A 44 -2.312 -9.214 -7.547 1.00 0.25 N ATOM 684 CA SER A 44 -2.831 -8.353 -8.619 1.00 0.29 C ATOM 685 C SER A 44 -3.469 -7.071 -8.052 1.00 0.28 C ATOM 686 O SER A 44 -3.252 -5.983 -8.578 1.00 0.34 O ATOM 687 CB SER A 44 -3.836 -9.130 -9.490 1.00 0.36 C ATOM 688 OG SER A 44 -3.533 -8.990 -10.873 1.00 0.83 O ATOM 0 H SER A 44 -2.826 -10.087 -7.427 1.00 0.25 H new ATOM 0 HA SER A 44 -1.992 -8.050 -9.245 1.00 0.29 H new ATOM 0 HB2 SER A 44 -3.819 -10.185 -9.216 1.00 0.36 H new ATOM 0 HB3 SER A 44 -4.845 -8.767 -9.297 1.00 0.36 H new ATOM 0 HG SER A 44 -4.185 -9.494 -11.403 1.00 0.83 H new ATOM 694 N LYS A 45 -4.205 -7.205 -6.943 1.00 0.27 N ATOM 695 CA LYS A 45 -4.847 -6.064 -6.268 1.00 0.30 C ATOM 696 C LYS A 45 -3.804 -5.066 -5.740 1.00 0.22 C ATOM 697 O LYS A 45 -3.980 -3.852 -5.836 1.00 0.26 O ATOM 698 CB LYS A 45 -5.723 -6.567 -5.099 1.00 0.39 C ATOM 699 CG LYS A 45 -7.015 -5.783 -4.901 1.00 0.64 C ATOM 700 CD LYS A 45 -8.150 -6.360 -5.739 1.00 1.44 C ATOM 701 CE LYS A 45 -9.344 -5.412 -5.818 1.00 1.92 C ATOM 702 NZ LYS A 45 -10.360 -5.871 -6.802 1.00 2.16 N ATOM 0 H LYS A 45 -4.374 -8.102 -6.487 1.00 0.27 H new ATOM 0 HA LYS A 45 -5.471 -5.550 -6.999 1.00 0.30 H new ATOM 0 HB2 LYS A 45 -5.970 -7.615 -5.270 1.00 0.39 H new ATOM 0 HB3 LYS A 45 -5.140 -6.523 -4.179 1.00 0.39 H new ATOM 0 HG2 LYS A 45 -7.294 -5.799 -3.847 1.00 0.64 H new ATOM 0 HG3 LYS A 45 -6.854 -4.740 -5.172 1.00 0.64 H new ATOM 0 HD2 LYS A 45 -7.787 -6.570 -6.745 1.00 1.44 H new ATOM 0 HD3 LYS A 45 -8.470 -7.310 -5.311 1.00 1.44 H new ATOM 0 HE2 LYS A 45 -9.805 -5.328 -4.834 1.00 1.92 H new ATOM 0 HE3 LYS A 45 -8.998 -4.416 -6.093 1.00 1.92 H new ATOM 0 HZ1 LYS A 45 -11.152 -5.198 -6.822 1.00 2.16 H new ATOM 0 HZ2 LYS A 45 -9.928 -5.926 -7.747 1.00 2.16 H new ATOM 0 HZ3 LYS A 45 -10.711 -6.810 -6.526 1.00 2.16 H new ATOM 716 N VAL A 46 -2.718 -5.607 -5.192 1.00 0.17 N ATOM 717 CA VAL A 46 -1.629 -4.811 -4.621 1.00 0.15 C ATOM 718 C VAL A 46 -0.755 -4.178 -5.714 1.00 0.15 C ATOM 719 O VAL A 46 -0.392 -3.005 -5.610 1.00 0.20 O ATOM 720 CB VAL A 46 -0.795 -5.677 -3.642 1.00 0.18 C ATOM 721 CG1 VAL A 46 0.532 -5.031 -3.273 1.00 0.23 C ATOM 722 CG2 VAL A 46 -1.613 -5.939 -2.381 1.00 0.22 C ATOM 0 H VAL A 46 -2.566 -6.614 -5.130 1.00 0.17 H new ATOM 0 HA VAL A 46 -2.064 -3.985 -4.058 1.00 0.15 H new ATOM 0 HB VAL A 46 -0.562 -6.614 -4.147 1.00 0.18 H new ATOM 0 HG11 VAL A 46 1.074 -5.680 -2.586 1.00 0.23 H new ATOM 0 HG12 VAL A 46 1.126 -4.880 -4.174 1.00 0.23 H new ATOM 0 HG13 VAL A 46 0.348 -4.069 -2.794 1.00 0.23 H new ATOM 0 HG21 VAL A 46 -1.031 -6.548 -1.689 1.00 0.22 H new ATOM 0 HG22 VAL A 46 -1.864 -4.990 -1.906 1.00 0.22 H new ATOM 0 HG23 VAL A 46 -2.530 -6.466 -2.645 1.00 0.22 H new ATOM 732 N SER A 47 -0.470 -4.923 -6.785 1.00 0.17 N ATOM 733 CA SER A 47 0.308 -4.380 -7.908 1.00 0.21 C ATOM 734 C SER A 47 -0.504 -3.317 -8.667 1.00 0.22 C ATOM 735 O SER A 47 0.044 -2.309 -9.128 1.00 0.24 O ATOM 736 CB SER A 47 0.749 -5.500 -8.863 1.00 0.29 C ATOM 737 OG SER A 47 -0.341 -6.325 -9.246 1.00 1.26 O ATOM 0 H SER A 47 -0.761 -5.894 -6.901 1.00 0.17 H new ATOM 0 HA SER A 47 1.202 -3.908 -7.500 1.00 0.21 H new ATOM 0 HB2 SER A 47 1.203 -5.062 -9.752 1.00 0.29 H new ATOM 0 HB3 SER A 47 1.514 -6.109 -8.381 1.00 0.29 H new ATOM 0 HG SER A 47 -0.542 -6.957 -8.525 1.00 1.26 H new ATOM 743 N ARG A 48 -1.826 -3.529 -8.747 1.00 0.23 N ATOM 744 CA ARG A 48 -2.731 -2.580 -9.403 1.00 0.26 C ATOM 745 C ARG A 48 -2.848 -1.293 -8.580 1.00 0.20 C ATOM 746 O ARG A 48 -2.772 -0.194 -9.125 1.00 0.22 O ATOM 747 CB ARG A 48 -4.123 -3.206 -9.618 1.00 0.32 C ATOM 748 CG ARG A 48 -4.187 -4.151 -10.816 1.00 0.41 C ATOM 749 CD ARG A 48 -5.448 -5.008 -10.802 1.00 1.03 C ATOM 750 NE ARG A 48 -6.673 -4.202 -10.859 1.00 1.58 N ATOM 751 CZ ARG A 48 -7.899 -4.712 -10.990 1.00 2.32 C ATOM 752 NH1 ARG A 48 -8.076 -6.024 -11.061 1.00 2.75 N ATOM 753 NH2 ARG A 48 -8.952 -3.907 -11.023 1.00 3.20 N ATOM 0 H ARG A 48 -2.291 -4.352 -8.364 1.00 0.23 H new ATOM 0 HA ARG A 48 -2.313 -2.334 -10.379 1.00 0.26 H new ATOM 0 HB2 ARG A 48 -4.410 -3.752 -8.719 1.00 0.32 H new ATOM 0 HB3 ARG A 48 -4.854 -2.409 -9.754 1.00 0.32 H new ATOM 0 HG2 ARG A 48 -4.154 -3.570 -11.738 1.00 0.41 H new ATOM 0 HG3 ARG A 48 -3.309 -4.798 -10.815 1.00 0.41 H new ATOM 0 HD2 ARG A 48 -5.428 -5.693 -11.649 1.00 1.03 H new ATOM 0 HD3 ARG A 48 -5.459 -5.618 -9.899 1.00 1.03 H new ATOM 0 HE ARG A 48 -6.581 -3.188 -10.794 1.00 1.58 H new ATOM 0 HH11 ARG A 48 -7.272 -6.650 -11.015 1.00 2.75 H new ATOM 0 HH12 ARG A 48 -9.016 -6.407 -11.161 1.00 2.75 H new ATOM 0 HH21 ARG A 48 -8.825 -2.898 -10.948 1.00 3.20 H new ATOM 0 HH22 ARG A 48 -9.889 -4.297 -11.123 1.00 3.20 H new ATOM 767 N MET A 49 -2.975 -1.435 -7.255 1.00 0.17 N ATOM 768 CA MET A 49 -3.067 -0.279 -6.357 1.00 0.16 C ATOM 769 C MET A 49 -1.754 0.522 -6.327 1.00 0.13 C ATOM 770 O MET A 49 -1.786 1.750 -6.269 1.00 0.14 O ATOM 771 CB MET A 49 -3.473 -0.719 -4.941 1.00 0.18 C ATOM 772 CG MET A 49 -4.977 -0.911 -4.780 1.00 0.27 C ATOM 773 SD MET A 49 -5.475 -1.111 -3.058 1.00 1.49 S ATOM 774 CE MET A 49 -7.045 -0.245 -3.037 1.00 2.00 C ATOM 0 H MET A 49 -3.016 -2.338 -6.782 1.00 0.17 H new ATOM 0 HA MET A 49 -3.843 0.380 -6.748 1.00 0.16 H new ATOM 0 HB2 MET A 49 -2.966 -1.653 -4.698 1.00 0.18 H new ATOM 0 HB3 MET A 49 -3.129 0.026 -4.223 1.00 0.18 H new ATOM 0 HG2 MET A 49 -5.496 -0.053 -5.206 1.00 0.27 H new ATOM 0 HG3 MET A 49 -5.290 -1.787 -5.348 1.00 0.27 H new ATOM 0 HE1 MET A 49 -7.157 0.283 -2.090 1.00 2.00 H new ATOM 0 HE2 MET A 49 -7.076 0.472 -3.858 1.00 2.00 H new ATOM 0 HE3 MET A 49 -7.858 -0.962 -3.151 1.00 2.00 H new ATOM 784 N LEU A 50 -0.606 -0.164 -6.437 1.00 0.13 N ATOM 785 CA LEU A 50 0.702 0.517 -6.486 1.00 0.14 C ATOM 786 C LEU A 50 0.800 1.421 -7.718 1.00 0.17 C ATOM 787 O LEU A 50 1.184 2.586 -7.618 1.00 0.21 O ATOM 788 CB LEU A 50 1.856 -0.502 -6.497 1.00 0.18 C ATOM 789 CG LEU A 50 2.314 -0.973 -5.113 1.00 0.19 C ATOM 790 CD1 LEU A 50 2.944 -2.355 -5.186 1.00 0.33 C ATOM 791 CD2 LEU A 50 3.281 0.019 -4.491 1.00 0.32 C ATOM 0 H LEU A 50 -0.554 -1.181 -6.493 1.00 0.13 H new ATOM 0 HA LEU A 50 0.786 1.131 -5.589 1.00 0.14 H new ATOM 0 HB2 LEU A 50 1.548 -1.372 -7.077 1.00 0.18 H new ATOM 0 HB3 LEU A 50 2.707 -0.059 -7.014 1.00 0.18 H new ATOM 0 HG LEU A 50 1.431 -1.034 -4.477 1.00 0.19 H new ATOM 0 HD11 LEU A 50 3.260 -2.664 -4.190 1.00 0.33 H new ATOM 0 HD12 LEU A 50 2.215 -3.067 -5.573 1.00 0.33 H new ATOM 0 HD13 LEU A 50 3.809 -2.326 -5.848 1.00 0.33 H new ATOM 0 HD21 LEU A 50 3.590 -0.340 -3.509 1.00 0.32 H new ATOM 0 HD22 LEU A 50 4.157 0.123 -5.131 1.00 0.32 H new ATOM 0 HD23 LEU A 50 2.791 0.987 -4.385 1.00 0.32 H new ATOM 803 N THR A 51 0.412 0.879 -8.873 1.00 0.19 N ATOM 804 CA THR A 51 0.427 1.623 -10.137 1.00 0.23 C ATOM 805 C THR A 51 -0.677 2.701 -10.160 1.00 0.24 C ATOM 806 O THR A 51 -0.448 3.827 -10.607 1.00 0.32 O ATOM 807 CB THR A 51 0.264 0.647 -11.319 1.00 0.28 C ATOM 808 OG1 THR A 51 1.011 -0.549 -11.095 1.00 0.35 O ATOM 809 CG2 THR A 51 0.716 1.224 -12.650 1.00 0.34 C ATOM 0 H THR A 51 0.080 -0.082 -8.961 1.00 0.19 H new ATOM 0 HA THR A 51 1.386 2.133 -10.229 1.00 0.23 H new ATOM 0 HB THR A 51 -0.806 0.445 -11.374 1.00 0.28 H new ATOM 0 HG1 THR A 51 0.501 -1.149 -10.511 1.00 0.35 H new ATOM 0 HG21 THR A 51 0.572 0.482 -13.436 1.00 0.34 H new ATOM 0 HG22 THR A 51 0.129 2.113 -12.879 1.00 0.34 H new ATOM 0 HG23 THR A 51 1.771 1.491 -12.591 1.00 0.34 H new ATOM 817 N LYS A 52 -1.862 2.354 -9.637 1.00 0.20 N ATOM 818 CA LYS A 52 -3.011 3.276 -9.570 1.00 0.22 C ATOM 819 C LYS A 52 -2.707 4.488 -8.680 1.00 0.24 C ATOM 820 O LYS A 52 -2.809 5.633 -9.121 1.00 0.32 O ATOM 821 CB LYS A 52 -4.249 2.525 -9.044 1.00 0.22 C ATOM 822 CG LYS A 52 -5.524 3.371 -8.989 1.00 0.32 C ATOM 823 CD LYS A 52 -5.880 3.795 -7.560 1.00 0.46 C ATOM 824 CE LYS A 52 -7.263 4.430 -7.487 1.00 0.74 C ATOM 825 NZ LYS A 52 -7.383 5.624 -8.364 1.00 1.23 N ATOM 0 H LYS A 52 -2.053 1.430 -9.249 1.00 0.20 H new ATOM 0 HA LYS A 52 -3.210 3.646 -10.576 1.00 0.22 H new ATOM 0 HB2 LYS A 52 -4.430 1.658 -9.679 1.00 0.22 H new ATOM 0 HB3 LYS A 52 -4.033 2.149 -8.044 1.00 0.22 H new ATOM 0 HG2 LYS A 52 -5.395 4.259 -9.608 1.00 0.32 H new ATOM 0 HG3 LYS A 52 -6.352 2.804 -9.414 1.00 0.32 H new ATOM 0 HD2 LYS A 52 -5.844 2.926 -6.903 1.00 0.46 H new ATOM 0 HD3 LYS A 52 -5.135 4.502 -7.194 1.00 0.46 H new ATOM 0 HE2 LYS A 52 -8.014 3.694 -7.774 1.00 0.74 H new ATOM 0 HE3 LYS A 52 -7.475 4.716 -6.457 1.00 0.74 H new ATOM 0 HZ1 LYS A 52 -8.304 6.080 -8.205 1.00 1.23 H new ATOM 0 HZ2 LYS A 52 -6.621 6.296 -8.142 1.00 1.23 H new ATOM 0 HZ3 LYS A 52 -7.308 5.332 -9.360 1.00 1.23 H new ATOM 839 N PHE A 53 -2.329 4.223 -7.426 1.00 0.23 N ATOM 840 CA PHE A 53 -2.009 5.280 -6.459 1.00 0.27 C ATOM 841 C PHE A 53 -0.687 5.989 -6.803 1.00 0.31 C ATOM 842 O PHE A 53 -0.539 7.186 -6.561 1.00 0.49 O ATOM 843 CB PHE A 53 -1.950 4.695 -5.037 1.00 0.25 C ATOM 844 CG PHE A 53 -3.288 4.250 -4.502 1.00 0.27 C ATOM 845 CD1 PHE A 53 -4.386 5.097 -4.527 1.00 1.24 C ATOM 846 CD2 PHE A 53 -3.443 2.984 -3.964 1.00 1.13 C ATOM 847 CE1 PHE A 53 -5.607 4.686 -4.029 1.00 1.27 C ATOM 848 CE2 PHE A 53 -4.660 2.569 -3.464 1.00 1.13 C ATOM 849 CZ PHE A 53 -5.745 3.420 -3.498 1.00 0.37 C ATOM 0 H PHE A 53 -2.236 3.278 -7.054 1.00 0.23 H new ATOM 0 HA PHE A 53 -2.802 6.026 -6.508 1.00 0.27 H new ATOM 0 HB2 PHE A 53 -1.267 3.845 -5.033 1.00 0.25 H new ATOM 0 HB3 PHE A 53 -1.532 5.443 -4.364 1.00 0.25 H new ATOM 0 HD1 PHE A 53 -4.285 6.090 -4.941 1.00 1.24 H new ATOM 0 HD2 PHE A 53 -2.599 2.311 -3.935 1.00 1.13 H new ATOM 0 HE1 PHE A 53 -6.454 5.356 -4.055 1.00 1.27 H new ATOM 0 HE2 PHE A 53 -4.763 1.578 -3.046 1.00 1.13 H new ATOM 0 HZ PHE A 53 -6.700 3.096 -3.110 1.00 0.37 H new ATOM 859 N GLY A 54 0.260 5.245 -7.378 1.00 0.27 N ATOM 860 CA GLY A 54 1.542 5.816 -7.773 1.00 0.32 C ATOM 861 C GLY A 54 2.555 5.847 -6.643 1.00 0.28 C ATOM 862 O GLY A 54 3.089 6.909 -6.312 1.00 0.32 O ATOM 0 H GLY A 54 0.161 4.250 -7.578 1.00 0.27 H new ATOM 0 HA2 GLY A 54 1.950 5.238 -8.602 1.00 0.32 H new ATOM 0 HA3 GLY A 54 1.384 6.831 -8.139 1.00 0.32 H new ATOM 866 N ALA A 55 2.809 4.686 -6.037 1.00 0.25 N ATOM 867 CA ALA A 55 3.792 4.575 -4.952 1.00 0.24 C ATOM 868 C ALA A 55 5.221 4.506 -5.513 1.00 0.25 C ATOM 869 O ALA A 55 5.418 4.217 -6.696 1.00 0.43 O ATOM 870 CB ALA A 55 3.500 3.357 -4.078 1.00 0.30 C ATOM 0 H ALA A 55 2.349 3.808 -6.277 1.00 0.25 H new ATOM 0 HA ALA A 55 3.711 5.468 -4.333 1.00 0.24 H new ATOM 0 HB1 ALA A 55 4.241 3.295 -3.281 1.00 0.30 H new ATOM 0 HB2 ALA A 55 2.505 3.452 -3.642 1.00 0.30 H new ATOM 0 HB3 ALA A 55 3.545 2.454 -4.686 1.00 0.30 H new ATOM 876 N VAL A 56 6.207 4.758 -4.651 1.00 0.22 N ATOM 877 CA VAL A 56 7.622 4.751 -5.047 1.00 0.26 C ATOM 878 C VAL A 56 8.468 3.888 -4.095 1.00 0.26 C ATOM 879 O VAL A 56 8.182 3.800 -2.899 1.00 0.39 O ATOM 880 CB VAL A 56 8.199 6.199 -5.086 1.00 0.34 C ATOM 881 CG1 VAL A 56 7.555 7.013 -6.202 1.00 0.55 C ATOM 882 CG2 VAL A 56 8.012 6.914 -3.749 1.00 0.44 C ATOM 0 H VAL A 56 6.053 4.971 -3.666 1.00 0.22 H new ATOM 0 HA VAL A 56 7.672 4.320 -6.047 1.00 0.26 H new ATOM 0 HB VAL A 56 9.268 6.113 -5.282 1.00 0.34 H new ATOM 0 HG11 VAL A 56 7.975 8.019 -6.208 1.00 0.55 H new ATOM 0 HG12 VAL A 56 7.750 6.533 -7.161 1.00 0.55 H new ATOM 0 HG13 VAL A 56 6.479 7.070 -6.037 1.00 0.55 H new ATOM 0 HG21 VAL A 56 8.426 7.920 -3.813 1.00 0.44 H new ATOM 0 HG22 VAL A 56 6.949 6.973 -3.514 1.00 0.44 H new ATOM 0 HG23 VAL A 56 8.527 6.359 -2.965 1.00 0.44 H new ATOM 892 N ARG A 57 9.497 3.236 -4.643 1.00 0.39 N ATOM 893 CA ARG A 57 10.428 2.424 -3.849 1.00 0.41 C ATOM 894 C ARG A 57 11.636 3.280 -3.454 1.00 0.46 C ATOM 895 O ARG A 57 12.373 3.749 -4.324 1.00 0.58 O ATOM 896 CB ARG A 57 10.892 1.194 -4.646 1.00 0.48 C ATOM 897 CG ARG A 57 9.783 0.201 -4.958 1.00 0.65 C ATOM 898 CD ARG A 57 10.288 -0.995 -5.768 1.00 0.87 C ATOM 899 NE ARG A 57 11.706 -1.307 -5.508 1.00 0.83 N ATOM 900 CZ ARG A 57 12.174 -2.477 -5.042 1.00 1.10 C ATOM 901 NH1 ARG A 57 11.344 -3.468 -4.734 1.00 1.87 N ATOM 902 NH2 ARG A 57 13.477 -2.636 -4.853 1.00 1.34 N ATOM 0 H ARG A 57 9.709 3.254 -5.641 1.00 0.39 H new ATOM 0 HA ARG A 57 9.917 2.075 -2.952 1.00 0.41 H new ATOM 0 HB2 ARG A 57 11.339 1.529 -5.582 1.00 0.48 H new ATOM 0 HB3 ARG A 57 11.674 0.684 -4.084 1.00 0.48 H new ATOM 0 HG2 ARG A 57 9.343 -0.154 -4.026 1.00 0.65 H new ATOM 0 HG3 ARG A 57 8.992 0.705 -5.513 1.00 0.65 H new ATOM 0 HD2 ARG A 57 9.680 -1.869 -5.534 1.00 0.87 H new ATOM 0 HD3 ARG A 57 10.155 -0.790 -6.830 1.00 0.87 H new ATOM 0 HE ARG A 57 12.388 -0.573 -5.698 1.00 0.83 H new ATOM 0 HH11 ARG A 57 10.338 -3.346 -4.850 1.00 1.87 H new ATOM 0 HH12 ARG A 57 11.713 -4.351 -4.381 1.00 1.87 H new ATOM 0 HH21 ARG A 57 14.120 -1.872 -5.061 1.00 1.34 H new ATOM 0 HH22 ARG A 57 13.837 -3.523 -4.499 1.00 1.34 H new ATOM 916 N THR A 58 11.813 3.516 -2.153 1.00 0.44 N ATOM 917 CA THR A 58 12.904 4.377 -1.669 1.00 0.54 C ATOM 918 C THR A 58 13.618 3.784 -0.452 1.00 0.50 C ATOM 919 O THR A 58 13.067 2.950 0.269 1.00 0.44 O ATOM 920 CB THR A 58 12.356 5.772 -1.319 1.00 0.69 C ATOM 921 OG1 THR A 58 11.371 5.695 -0.296 1.00 1.32 O ATOM 922 CG2 THR A 58 11.734 6.495 -2.498 1.00 1.17 C ATOM 0 H THR A 58 11.222 3.128 -1.417 1.00 0.44 H new ATOM 0 HA THR A 58 13.636 4.454 -2.473 1.00 0.54 H new ATOM 0 HB THR A 58 13.227 6.336 -0.986 1.00 0.69 H new ATOM 0 HG1 THR A 58 10.478 5.748 -0.697 1.00 1.32 H new ATOM 0 HG21 THR A 58 11.370 7.471 -2.176 1.00 1.17 H new ATOM 0 HG22 THR A 58 12.482 6.627 -3.280 1.00 1.17 H new ATOM 0 HG23 THR A 58 10.902 5.908 -2.887 1.00 1.17 H new ATOM 930 N ARG A 59 14.833 4.276 -0.206 1.00 0.59 N ATOM 931 CA ARG A 59 15.633 3.865 0.946 1.00 0.63 C ATOM 932 C ARG A 59 15.102 4.542 2.218 1.00 0.69 C ATOM 933 O ARG A 59 14.947 5.767 2.260 1.00 0.83 O ATOM 934 CB ARG A 59 17.124 4.190 0.687 1.00 0.78 C ATOM 935 CG ARG A 59 17.782 5.160 1.670 1.00 1.38 C ATOM 936 CD ARG A 59 19.301 5.134 1.549 1.00 1.32 C ATOM 937 NE ARG A 59 19.768 5.497 0.204 1.00 1.45 N ATOM 938 CZ ARG A 59 19.855 6.745 -0.256 1.00 1.72 C ATOM 939 NH1 ARG A 59 19.510 7.772 0.502 1.00 2.35 N ATOM 940 NH2 ARG A 59 20.282 6.957 -1.493 1.00 2.08 N ATOM 0 H ARG A 59 15.289 4.969 -0.799 1.00 0.59 H new ATOM 0 HA ARG A 59 15.552 2.788 1.093 1.00 0.63 H new ATOM 0 HB2 ARG A 59 17.686 3.256 0.699 1.00 0.78 H new ATOM 0 HB3 ARG A 59 17.215 4.604 -0.317 1.00 0.78 H new ATOM 0 HG2 ARG A 59 17.418 6.171 1.484 1.00 1.38 H new ATOM 0 HG3 ARG A 59 17.493 4.900 2.688 1.00 1.38 H new ATOM 0 HD2 ARG A 59 19.731 5.822 2.277 1.00 1.32 H new ATOM 0 HD3 ARG A 59 19.664 4.137 1.799 1.00 1.32 H new ATOM 0 HE ARG A 59 20.045 4.741 -0.422 1.00 1.45 H new ATOM 0 HH11 ARG A 59 19.172 7.614 1.451 1.00 2.35 H new ATOM 0 HH12 ARG A 59 19.582 8.722 0.137 1.00 2.35 H new ATOM 0 HH21 ARG A 59 20.541 6.168 -2.085 1.00 2.08 H new ATOM 0 HH22 ARG A 59 20.351 7.909 -1.852 1.00 2.08 H new ATOM 954 N ASN A 60 14.791 3.735 3.234 1.00 0.68 N ATOM 955 CA ASN A 60 14.264 4.252 4.509 1.00 0.81 C ATOM 956 C ASN A 60 15.401 4.648 5.462 1.00 0.95 C ATOM 957 O ASN A 60 16.551 4.815 5.042 1.00 1.04 O ATOM 958 CB ASN A 60 13.298 3.233 5.162 1.00 0.82 C ATOM 959 CG ASN A 60 13.943 1.909 5.565 1.00 0.78 C ATOM 960 OD1 ASN A 60 15.166 1.787 5.643 1.00 1.00 O ATOM 961 ND2 ASN A 60 13.113 0.917 5.852 1.00 0.83 N ATOM 0 H ASN A 60 14.893 2.721 3.204 1.00 0.68 H new ATOM 0 HA ASN A 60 13.693 5.156 4.296 1.00 0.81 H new ATOM 0 HB2 ASN A 60 12.854 3.689 6.047 1.00 0.82 H new ATOM 0 HB3 ASN A 60 12.484 3.028 4.467 1.00 0.82 H new ATOM 0 HD21 ASN A 60 13.481 0.014 6.150 1.00 0.83 H new ATOM 0 HD22 ASN A 60 12.106 1.057 5.775 1.00 0.83 H new ATOM 968 N ALA A 61 15.078 4.779 6.752 1.00 1.04 N ATOM 969 CA ALA A 61 16.059 5.178 7.773 1.00 1.20 C ATOM 970 C ALA A 61 17.308 4.280 7.787 1.00 1.20 C ATOM 971 O ALA A 61 18.424 4.774 7.976 1.00 1.38 O ATOM 972 CB ALA A 61 15.404 5.199 9.153 1.00 1.32 C ATOM 0 H ALA A 61 14.140 4.614 7.118 1.00 1.04 H new ATOM 0 HA ALA A 61 16.397 6.181 7.513 1.00 1.20 H new ATOM 0 HB1 ALA A 61 16.140 5.496 9.900 1.00 1.32 H new ATOM 0 HB2 ALA A 61 14.579 5.911 9.153 1.00 1.32 H new ATOM 0 HB3 ALA A 61 15.025 4.205 9.391 1.00 1.32 H new ATOM 978 N LYS A 62 17.123 2.969 7.576 1.00 1.07 N ATOM 979 CA LYS A 62 18.245 2.019 7.568 1.00 1.12 C ATOM 980 C LYS A 62 18.668 1.606 6.150 1.00 1.01 C ATOM 981 O LYS A 62 19.255 0.538 5.965 1.00 1.02 O ATOM 982 CB LYS A 62 17.905 0.765 8.379 1.00 1.21 C ATOM 983 CG LYS A 62 17.732 1.016 9.878 1.00 1.40 C ATOM 984 CD LYS A 62 16.290 1.363 10.252 1.00 2.00 C ATOM 985 CE LYS A 62 15.730 0.415 11.310 1.00 2.34 C ATOM 986 NZ LYS A 62 16.494 0.480 12.585 1.00 2.62 N ATOM 0 H LYS A 62 16.211 2.543 7.409 1.00 1.07 H new ATOM 0 HA LYS A 62 19.085 2.541 8.027 1.00 1.12 H new ATOM 0 HB2 LYS A 62 16.986 0.330 7.986 1.00 1.21 H new ATOM 0 HB3 LYS A 62 18.694 0.027 8.234 1.00 1.21 H new ATOM 0 HG2 LYS A 62 18.044 0.129 10.430 1.00 1.40 H new ATOM 0 HG3 LYS A 62 18.389 1.830 10.185 1.00 1.40 H new ATOM 0 HD2 LYS A 62 16.248 2.387 10.624 1.00 2.00 H new ATOM 0 HD3 LYS A 62 15.664 1.322 9.360 1.00 2.00 H new ATOM 0 HE2 LYS A 62 14.686 0.663 11.501 1.00 2.34 H new ATOM 0 HE3 LYS A 62 15.750 -0.606 10.928 1.00 2.34 H new ATOM 0 HZ1 LYS A 62 15.923 0.072 13.353 1.00 2.62 H new ATOM 0 HZ2 LYS A 62 17.378 -0.059 12.488 1.00 2.62 H new ATOM 0 HZ3 LYS A 62 16.715 1.472 12.807 1.00 2.62 H new ATOM 1000 N MET A 63 18.407 2.462 5.162 1.00 0.97 N ATOM 1001 CA MET A 63 18.831 2.221 3.772 1.00 0.94 C ATOM 1002 C MET A 63 18.097 1.051 3.088 1.00 0.80 C ATOM 1003 O MET A 63 18.519 0.603 2.015 1.00 0.86 O ATOM 1004 CB MET A 63 20.352 1.979 3.703 1.00 1.12 C ATOM 1005 CG MET A 63 21.166 2.794 4.698 1.00 1.30 C ATOM 1006 SD MET A 63 22.870 3.046 4.165 1.00 2.18 S ATOM 1007 CE MET A 63 23.566 1.418 4.437 1.00 3.12 C ATOM 0 H MET A 63 17.900 3.337 5.295 1.00 0.97 H new ATOM 0 HA MET A 63 18.564 3.125 3.225 1.00 0.94 H new ATOM 0 HB2 MET A 63 20.547 0.920 3.874 1.00 1.12 H new ATOM 0 HB3 MET A 63 20.698 2.208 2.695 1.00 1.12 H new ATOM 0 HG2 MET A 63 20.689 3.763 4.844 1.00 1.30 H new ATOM 0 HG3 MET A 63 21.163 2.288 5.664 1.00 1.30 H new ATOM 0 HE1 MET A 63 24.618 1.420 4.151 1.00 3.12 H new ATOM 0 HE2 MET A 63 23.477 1.156 5.491 1.00 3.12 H new ATOM 0 HE3 MET A 63 23.028 0.687 3.834 1.00 3.12 H new ATOM 1017 N GLU A 64 17.012 0.561 3.689 1.00 0.73 N ATOM 1018 CA GLU A 64 16.237 -0.535 3.103 1.00 0.64 C ATOM 1019 C GLU A 64 15.290 -0.002 2.026 1.00 0.52 C ATOM 1020 O GLU A 64 14.509 0.918 2.279 1.00 0.49 O ATOM 1021 CB GLU A 64 15.438 -1.282 4.181 1.00 0.70 C ATOM 1022 CG GLU A 64 16.288 -1.784 5.345 1.00 0.88 C ATOM 1023 CD GLU A 64 15.713 -3.018 6.013 1.00 1.35 C ATOM 1024 OE1 GLU A 64 14.492 -3.251 5.897 1.00 2.03 O ATOM 1025 OE2 GLU A 64 16.479 -3.747 6.672 1.00 1.79 O ATOM 0 H GLU A 64 16.650 0.904 4.579 1.00 0.73 H new ATOM 0 HA GLU A 64 16.937 -1.235 2.646 1.00 0.64 H new ATOM 0 HB2 GLU A 64 14.663 -0.621 4.569 1.00 0.70 H new ATOM 0 HB3 GLU A 64 14.932 -2.131 3.721 1.00 0.70 H new ATOM 0 HG2 GLU A 64 17.292 -2.008 4.984 1.00 0.88 H new ATOM 0 HG3 GLU A 64 16.385 -0.990 6.085 1.00 0.88 H new ATOM 1032 N MET A 65 15.388 -0.568 0.820 1.00 0.52 N ATOM 1033 CA MET A 65 14.551 -0.156 -0.310 1.00 0.48 C ATOM 1034 C MET A 65 13.115 -0.654 -0.133 1.00 0.43 C ATOM 1035 O MET A 65 12.792 -1.784 -0.509 1.00 0.62 O ATOM 1036 CB MET A 65 15.143 -0.691 -1.627 1.00 0.58 C ATOM 1037 CG MET A 65 16.532 -0.150 -1.951 1.00 0.71 C ATOM 1038 SD MET A 65 16.607 1.658 -1.967 1.00 1.38 S ATOM 1039 CE MET A 65 15.505 2.036 -3.327 1.00 1.18 C ATOM 0 H MET A 65 16.044 -1.318 0.600 1.00 0.52 H new ATOM 0 HA MET A 65 14.531 0.933 -0.346 1.00 0.48 H new ATOM 0 HB2 MET A 65 15.191 -1.779 -1.576 1.00 0.58 H new ATOM 0 HB3 MET A 65 14.467 -0.440 -2.445 1.00 0.58 H new ATOM 0 HG2 MET A 65 17.243 -0.530 -1.218 1.00 0.71 H new ATOM 0 HG3 MET A 65 16.845 -0.529 -2.924 1.00 0.71 H new ATOM 0 HE1 MET A 65 15.596 3.091 -3.587 1.00 1.18 H new ATOM 0 HE2 MET A 65 15.769 1.425 -4.190 1.00 1.18 H new ATOM 0 HE3 MET A 65 14.477 1.823 -3.033 1.00 1.18 H new ATOM 1049 N VAL A 66 12.267 0.180 0.478 1.00 0.32 N ATOM 1050 CA VAL A 66 10.872 -0.175 0.734 1.00 0.28 C ATOM 1051 C VAL A 66 9.904 0.756 -0.004 1.00 0.25 C ATOM 1052 O VAL A 66 10.274 1.841 -0.458 1.00 0.30 O ATOM 1053 CB VAL A 66 10.546 -0.165 2.253 1.00 0.29 C ATOM 1054 CG1 VAL A 66 11.285 -1.297 2.965 1.00 0.32 C ATOM 1055 CG2 VAL A 66 10.888 1.184 2.888 1.00 0.31 C ATOM 0 H VAL A 66 12.527 1.110 0.805 1.00 0.32 H new ATOM 0 HA VAL A 66 10.739 -1.188 0.354 1.00 0.28 H new ATOM 0 HB VAL A 66 9.473 -0.322 2.366 1.00 0.29 H new ATOM 0 HG11 VAL A 66 11.046 -1.276 4.028 1.00 0.32 H new ATOM 0 HG12 VAL A 66 10.978 -2.254 2.543 1.00 0.32 H new ATOM 0 HG13 VAL A 66 12.359 -1.170 2.832 1.00 0.32 H new ATOM 0 HG21 VAL A 66 10.648 1.157 3.951 1.00 0.31 H new ATOM 0 HG22 VAL A 66 11.951 1.387 2.761 1.00 0.31 H new ATOM 0 HG23 VAL A 66 10.309 1.971 2.405 1.00 0.31 H new ATOM 1065 N TYR A 67 8.659 0.302 -0.115 1.00 0.23 N ATOM 1066 CA TYR A 67 7.591 1.054 -0.763 1.00 0.22 C ATOM 1067 C TYR A 67 7.097 2.188 0.141 1.00 0.23 C ATOM 1068 O TYR A 67 6.772 1.960 1.308 1.00 0.36 O ATOM 1069 CB TYR A 67 6.409 0.119 -1.085 1.00 0.22 C ATOM 1070 CG TYR A 67 6.483 -0.567 -2.435 1.00 0.20 C ATOM 1071 CD1 TYR A 67 6.704 0.164 -3.597 1.00 1.16 C ATOM 1072 CD2 TYR A 67 6.267 -1.938 -2.553 1.00 1.15 C ATOM 1073 CE1 TYR A 67 6.746 -0.454 -4.830 1.00 1.13 C ATOM 1074 CE2 TYR A 67 6.308 -2.561 -3.786 1.00 1.19 C ATOM 1075 CZ TYR A 67 6.548 -1.813 -4.919 1.00 0.26 C ATOM 1076 OH TYR A 67 6.584 -2.430 -6.146 1.00 0.32 O ATOM 0 H TYR A 67 8.362 -0.605 0.245 1.00 0.23 H new ATOM 0 HA TYR A 67 7.989 1.480 -1.684 1.00 0.22 H new ATOM 0 HB2 TYR A 67 6.348 -0.644 -0.309 1.00 0.22 H new ATOM 0 HB3 TYR A 67 5.486 0.696 -1.038 1.00 0.22 H new ATOM 0 HD1 TYR A 67 6.845 1.233 -3.533 1.00 1.16 H new ATOM 0 HD2 TYR A 67 6.064 -2.523 -1.668 1.00 1.15 H new ATOM 0 HE1 TYR A 67 6.933 0.126 -5.721 1.00 1.13 H new ATOM 0 HE2 TYR A 67 6.153 -3.627 -3.862 1.00 1.19 H new ATOM 0 HH TYR A 67 6.426 -3.391 -6.034 1.00 0.32 H new ATOM 1086 N CYS A 68 6.991 3.382 -0.426 1.00 0.17 N ATOM 1087 CA CYS A 68 6.468 4.552 0.283 1.00 0.17 C ATOM 1088 C CYS A 68 5.550 5.347 -0.635 1.00 0.20 C ATOM 1089 O CYS A 68 5.407 5.027 -1.817 1.00 0.27 O ATOM 1090 CB CYS A 68 7.608 5.445 0.802 1.00 0.16 C ATOM 1091 SG CYS A 68 8.492 6.367 -0.480 1.00 1.61 S ATOM 0 H CYS A 68 7.264 3.571 -1.390 1.00 0.17 H new ATOM 0 HA CYS A 68 5.899 4.203 1.145 1.00 0.17 H new ATOM 0 HB2 CYS A 68 7.197 6.153 1.522 1.00 0.16 H new ATOM 0 HB3 CYS A 68 8.323 4.822 1.340 1.00 0.16 H new ATOM 0 HG CYS A 68 9.427 7.085 0.068 1.00 1.61 H new ATOM 1097 N LEU A 69 4.933 6.387 -0.087 1.00 0.21 N ATOM 1098 CA LEU A 69 4.018 7.228 -0.855 1.00 0.25 C ATOM 1099 C LEU A 69 4.574 8.642 -1.034 1.00 0.30 C ATOM 1100 O LEU A 69 4.930 9.301 -0.053 1.00 0.41 O ATOM 1101 CB LEU A 69 2.647 7.286 -0.163 1.00 0.36 C ATOM 1102 CG LEU A 69 1.452 7.391 -1.115 1.00 0.48 C ATOM 1103 CD1 LEU A 69 1.324 6.122 -1.952 1.00 0.61 C ATOM 1104 CD2 LEU A 69 0.171 7.644 -0.337 1.00 0.94 C ATOM 0 H LEU A 69 5.049 6.670 0.886 1.00 0.21 H new ATOM 0 HA LEU A 69 3.906 6.783 -1.844 1.00 0.25 H new ATOM 0 HB2 LEU A 69 2.527 6.393 0.451 1.00 0.36 H new ATOM 0 HB3 LEU A 69 2.632 8.142 0.512 1.00 0.36 H new ATOM 0 HG LEU A 69 1.620 8.233 -1.786 1.00 0.48 H new ATOM 0 HD11 LEU A 69 0.470 6.213 -2.623 1.00 0.61 H new ATOM 0 HD12 LEU A 69 2.232 5.979 -2.538 1.00 0.61 H new ATOM 0 HD13 LEU A 69 1.178 5.265 -1.294 1.00 0.61 H new ATOM 0 HD21 LEU A 69 -0.667 7.716 -1.030 1.00 0.94 H new ATOM 0 HD22 LEU A 69 -0.001 6.822 0.357 1.00 0.94 H new ATOM 0 HD23 LEU A 69 0.262 8.576 0.220 1.00 0.94 H new ATOM 1116 N PRO A 70 4.597 9.148 -2.289 1.00 0.37 N ATOM 1117 CA PRO A 70 5.035 10.521 -2.593 1.00 0.51 C ATOM 1118 C PRO A 70 3.976 11.549 -2.158 1.00 0.71 C ATOM 1119 O PRO A 70 3.165 11.281 -1.262 1.00 1.00 O ATOM 1120 CB PRO A 70 5.218 10.476 -4.122 1.00 0.70 C ATOM 1121 CG PRO A 70 4.214 9.483 -4.587 1.00 0.64 C ATOM 1122 CD PRO A 70 4.149 8.433 -3.510 1.00 0.41 C ATOM 0 HA PRO A 70 5.940 10.827 -2.068 1.00 0.51 H new ATOM 0 HB2 PRO A 70 5.047 11.454 -4.571 1.00 0.70 H new ATOM 0 HB3 PRO A 70 6.230 10.174 -4.392 1.00 0.70 H new ATOM 0 HG2 PRO A 70 3.241 9.951 -4.737 1.00 0.64 H new ATOM 0 HG3 PRO A 70 4.508 9.047 -5.542 1.00 0.64 H new ATOM 0 HD2 PRO A 70 3.139 8.040 -3.395 1.00 0.41 H new ATOM 0 HD3 PRO A 70 4.796 7.586 -3.738 1.00 0.41 H new