USER MOD reduce.3.24.130724 H: found=0, std=0, add=509, rem=0, adj=13 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ -174:sc= -0.713 (180deg=-0.775) USER MOD Single : A 19 LYS NZ :NH3+ 132:sc= -0.291 (180deg=-0.793) USER MOD Single : A 22 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0726) USER MOD Single : A 24 SER OG : rot -52:sc= 0.947 USER MOD Single : A 25 SER OG : rot 180:sc= -0.237 USER MOD Single : A 26 GLN : amide:sc= 0.509 K(o=0.51,f=-5!) USER MOD Single : A 34 GLN : amide:sc= 0.0135 K(o=0.013,f=-1.2) USER MOD Single : A 36 GLN : amide:sc= -0.336 X(o=-0.34,f=0) USER MOD Single : A 40 ASN : amide:sc=-0.000166 X(o=-0.00017,f=0) USER MOD Single : A 42 ASN : amide:sc= 0.606 K(o=0.61,f=-6.5!) USER MOD Single : A 43 GLN : amide:sc= -0.0539 X(o=-0.054,f=0) USER MOD Single : A 44 SER OG : rot 180:sc= 0.0312 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 SER OG : rot -92:sc= 0.847 USER MOD Single : A 49 MET CE :methyl -129:sc= -0.062 (180deg=-2.13!) USER MOD Single : A 51 THR OG1 : rot 79:sc= 1.25 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 THR OG1 : rot 180:sc=-0.00332 USER MOD Single : A 60 ASN : amide:sc= 0.394 K(o=0.39,f=-8.1!) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 65 MET CE :methyl 154:sc= -0.288 (180deg=-1.04) USER MOD Single : A 67 TYR OH : rot 165:sc= 0 USER MOD Single : A 68 CYS SG : rot 180:sc= 0.0383 USER MOD ----------------------------------------------------------------- ATOM 130 N GLU A 9 -11.821 1.405 2.942 1.00 0.41 N ATOM 131 CA GLU A 9 -10.990 1.082 4.104 1.00 0.38 C ATOM 132 C GLU A 9 -9.667 0.470 3.653 1.00 0.34 C ATOM 133 O GLU A 9 -8.600 0.829 4.154 1.00 0.43 O ATOM 134 CB GLU A 9 -11.741 0.132 5.044 1.00 0.42 C ATOM 135 CG GLU A 9 -12.964 0.778 5.695 1.00 0.62 C ATOM 136 CD GLU A 9 -12.723 1.179 7.135 1.00 1.46 C ATOM 137 OE1 GLU A 9 -12.790 0.298 8.012 1.00 2.23 O ATOM 138 OE2 GLU A 9 -12.439 2.367 7.386 1.00 2.19 O ATOM 0 HA GLU A 9 -10.772 2.000 4.650 1.00 0.38 H new ATOM 0 HB2 GLU A 9 -12.057 -0.749 4.485 1.00 0.42 H new ATOM 0 HB3 GLU A 9 -11.061 -0.212 5.823 1.00 0.42 H new ATOM 0 HG2 GLU A 9 -13.252 1.659 5.121 1.00 0.62 H new ATOM 0 HG3 GLU A 9 -13.802 0.082 5.652 1.00 0.62 H new ATOM 145 N LEU A 10 -9.748 -0.400 2.646 1.00 0.28 N ATOM 146 CA LEU A 10 -8.563 -1.001 2.032 1.00 0.29 C ATOM 147 C LEU A 10 -7.721 0.079 1.341 1.00 0.26 C ATOM 148 O LEU A 10 -6.499 0.009 1.345 1.00 0.30 O ATOM 149 CB LEU A 10 -8.992 -2.089 1.027 1.00 0.35 C ATOM 150 CG LEU A 10 -7.937 -2.522 -0.006 1.00 0.35 C ATOM 151 CD1 LEU A 10 -6.728 -3.137 0.675 1.00 0.60 C ATOM 152 CD2 LEU A 10 -8.537 -3.508 -0.997 1.00 1.01 C ATOM 0 H LEU A 10 -10.630 -0.706 2.235 1.00 0.28 H new ATOM 0 HA LEU A 10 -7.952 -1.465 2.806 1.00 0.29 H new ATOM 0 HB2 LEU A 10 -9.301 -2.970 1.589 1.00 0.35 H new ATOM 0 HB3 LEU A 10 -9.869 -1.730 0.489 1.00 0.35 H new ATOM 0 HG LEU A 10 -7.611 -1.633 -0.546 1.00 0.35 H new ATOM 0 HD11 LEU A 10 -5.998 -3.434 -0.078 1.00 0.60 H new ATOM 0 HD12 LEU A 10 -6.279 -2.406 1.348 1.00 0.60 H new ATOM 0 HD13 LEU A 10 -7.038 -4.013 1.245 1.00 0.60 H new ATOM 0 HD21 LEU A 10 -7.778 -3.804 -1.721 1.00 1.01 H new ATOM 0 HD22 LEU A 10 -8.893 -4.389 -0.463 1.00 1.01 H new ATOM 0 HD23 LEU A 10 -9.371 -3.038 -1.518 1.00 1.01 H new ATOM 164 N VAL A 11 -8.393 1.102 0.799 1.00 0.26 N ATOM 165 CA VAL A 11 -7.715 2.207 0.104 1.00 0.29 C ATOM 166 C VAL A 11 -6.977 3.144 1.093 1.00 0.29 C ATOM 167 O VAL A 11 -5.783 3.407 0.913 1.00 0.37 O ATOM 168 CB VAL A 11 -8.717 2.994 -0.793 1.00 0.36 C ATOM 169 CG1 VAL A 11 -8.176 4.365 -1.189 1.00 0.43 C ATOM 170 CG2 VAL A 11 -9.055 2.180 -2.035 1.00 0.49 C ATOM 0 H VAL A 11 -9.409 1.189 0.828 1.00 0.26 H new ATOM 0 HA VAL A 11 -6.954 1.772 -0.545 1.00 0.29 H new ATOM 0 HB VAL A 11 -9.623 3.159 -0.210 1.00 0.36 H new ATOM 0 HG11 VAL A 11 -8.907 4.878 -1.814 1.00 0.43 H new ATOM 0 HG12 VAL A 11 -7.988 4.955 -0.292 1.00 0.43 H new ATOM 0 HG13 VAL A 11 -7.246 4.243 -1.745 1.00 0.43 H new ATOM 0 HG21 VAL A 11 -9.756 2.738 -2.656 1.00 0.49 H new ATOM 0 HG22 VAL A 11 -8.144 1.985 -2.601 1.00 0.49 H new ATOM 0 HG23 VAL A 11 -9.507 1.234 -1.738 1.00 0.49 H new ATOM 180 N LYS A 12 -7.660 3.613 2.159 1.00 0.26 N ATOM 181 CA LYS A 12 -7.001 4.464 3.182 1.00 0.30 C ATOM 182 C LYS A 12 -5.845 3.703 3.826 1.00 0.27 C ATOM 183 O LYS A 12 -4.731 4.218 3.956 1.00 0.32 O ATOM 184 CB LYS A 12 -7.987 4.908 4.287 1.00 0.38 C ATOM 185 CG LYS A 12 -8.710 6.215 3.993 1.00 1.15 C ATOM 186 CD LYS A 12 -9.873 5.981 3.053 1.00 2.01 C ATOM 187 CE LYS A 12 -10.283 7.246 2.296 1.00 2.92 C ATOM 188 NZ LYS A 12 -11.758 7.464 2.298 1.00 3.46 N ATOM 0 H LYS A 12 -8.647 3.424 2.335 1.00 0.26 H new ATOM 0 HA LYS A 12 -6.633 5.355 2.674 1.00 0.30 H new ATOM 0 HB2 LYS A 12 -8.728 4.122 4.434 1.00 0.38 H new ATOM 0 HB3 LYS A 12 -7.441 5.011 5.225 1.00 0.38 H new ATOM 0 HG2 LYS A 12 -9.070 6.655 4.923 1.00 1.15 H new ATOM 0 HG3 LYS A 12 -8.016 6.929 3.550 1.00 1.15 H new ATOM 0 HD2 LYS A 12 -9.605 5.204 2.337 1.00 2.01 H new ATOM 0 HD3 LYS A 12 -10.726 5.610 3.622 1.00 2.01 H new ATOM 0 HE2 LYS A 12 -9.792 8.109 2.745 1.00 2.92 H new ATOM 0 HE3 LYS A 12 -9.931 7.179 1.267 1.00 2.92 H new ATOM 0 HZ1 LYS A 12 -11.981 8.333 1.772 1.00 3.46 H new ATOM 0 HZ2 LYS A 12 -12.229 6.655 1.845 1.00 3.46 H new ATOM 0 HZ3 LYS A 12 -12.094 7.556 3.278 1.00 3.46 H new ATOM 202 N ALA A 13 -6.128 2.449 4.179 1.00 0.25 N ATOM 203 CA ALA A 13 -5.134 1.551 4.779 1.00 0.26 C ATOM 204 C ALA A 13 -3.936 1.331 3.850 1.00 0.22 C ATOM 205 O ALA A 13 -2.795 1.315 4.305 1.00 0.22 O ATOM 206 CB ALA A 13 -5.773 0.213 5.143 1.00 0.30 C ATOM 0 H ALA A 13 -7.048 2.026 4.059 1.00 0.25 H new ATOM 0 HA ALA A 13 -4.767 2.028 5.688 1.00 0.26 H new ATOM 0 HB1 ALA A 13 -5.022 -0.440 5.587 1.00 0.30 H new ATOM 0 HB2 ALA A 13 -6.579 0.377 5.858 1.00 0.30 H new ATOM 0 HB3 ALA A 13 -6.175 -0.255 4.244 1.00 0.30 H new ATOM 212 N PHE A 14 -4.206 1.196 2.541 1.00 0.21 N ATOM 213 CA PHE A 14 -3.155 0.993 1.527 1.00 0.19 C ATOM 214 C PHE A 14 -2.113 2.119 1.562 1.00 0.17 C ATOM 215 O PHE A 14 -0.906 1.860 1.665 1.00 0.21 O ATOM 216 CB PHE A 14 -3.769 0.886 0.113 1.00 0.19 C ATOM 217 CG PHE A 14 -2.816 0.355 -0.916 1.00 0.17 C ATOM 218 CD1 PHE A 14 -2.680 -1.013 -1.101 1.00 1.16 C ATOM 219 CD2 PHE A 14 -2.052 1.213 -1.691 1.00 1.22 C ATOM 220 CE1 PHE A 14 -1.805 -1.512 -2.042 1.00 1.17 C ATOM 221 CE2 PHE A 14 -1.168 0.715 -2.630 1.00 1.21 C ATOM 222 CZ PHE A 14 -1.046 -0.649 -2.804 1.00 0.16 C ATOM 0 H PHE A 14 -5.151 1.224 2.157 1.00 0.21 H new ATOM 0 HA PHE A 14 -2.652 0.056 1.766 1.00 0.19 H new ATOM 0 HB2 PHE A 14 -4.645 0.238 0.154 1.00 0.19 H new ATOM 0 HB3 PHE A 14 -4.116 1.871 -0.199 1.00 0.19 H new ATOM 0 HD1 PHE A 14 -3.266 -1.694 -0.502 1.00 1.16 H new ATOM 0 HD2 PHE A 14 -2.148 2.281 -1.560 1.00 1.22 H new ATOM 0 HE1 PHE A 14 -1.714 -2.579 -2.182 1.00 1.17 H new ATOM 0 HE2 PHE A 14 -0.574 1.392 -3.226 1.00 1.21 H new ATOM 0 HZ PHE A 14 -0.356 -1.040 -3.537 1.00 0.16 H new ATOM 232 N LYS A 15 -2.585 3.375 1.518 1.00 0.17 N ATOM 233 CA LYS A 15 -1.692 4.544 1.569 1.00 0.17 C ATOM 234 C LYS A 15 -0.868 4.563 2.866 1.00 0.14 C ATOM 235 O LYS A 15 0.334 4.826 2.846 1.00 0.14 O ATOM 236 CB LYS A 15 -2.477 5.853 1.432 1.00 0.25 C ATOM 237 CG LYS A 15 -2.802 6.199 -0.018 1.00 0.64 C ATOM 238 CD LYS A 15 -4.316 6.180 -0.279 1.00 0.58 C ATOM 239 CE LYS A 15 -4.939 7.541 -0.654 1.00 0.82 C ATOM 240 NZ LYS A 15 -3.972 8.670 -0.690 1.00 0.93 N ATOM 0 H LYS A 15 -3.576 3.607 1.448 1.00 0.17 H new ATOM 0 HA LYS A 15 -1.008 4.459 0.724 1.00 0.17 H new ATOM 0 HB2 LYS A 15 -3.405 5.776 1.999 1.00 0.25 H new ATOM 0 HB3 LYS A 15 -1.900 6.665 1.874 1.00 0.25 H new ATOM 0 HG2 LYS A 15 -2.404 7.186 -0.255 1.00 0.64 H new ATOM 0 HG3 LYS A 15 -2.309 5.488 -0.681 1.00 0.64 H new ATOM 0 HD2 LYS A 15 -4.520 5.472 -1.082 1.00 0.58 H new ATOM 0 HD3 LYS A 15 -4.817 5.803 0.613 1.00 0.58 H new ATOM 0 HE2 LYS A 15 -5.413 7.453 -1.632 1.00 0.82 H new ATOM 0 HE3 LYS A 15 -5.727 7.776 0.062 1.00 0.82 H new ATOM 0 HZ1 LYS A 15 -4.484 9.561 -0.849 1.00 0.93 H new ATOM 0 HZ2 LYS A 15 -3.463 8.720 0.215 1.00 0.93 H new ATOM 0 HZ3 LYS A 15 -3.292 8.520 -1.462 1.00 0.93 H new ATOM 254 N ALA A 16 -1.536 4.259 3.985 1.00 0.15 N ATOM 255 CA ALA A 16 -0.898 4.236 5.310 1.00 0.16 C ATOM 256 C ALA A 16 0.219 3.190 5.397 1.00 0.15 C ATOM 257 O ALA A 16 1.315 3.495 5.863 1.00 0.18 O ATOM 258 CB ALA A 16 -1.937 3.995 6.402 1.00 0.20 C ATOM 0 H ALA A 16 -2.528 4.023 4.000 1.00 0.15 H new ATOM 0 HA ALA A 16 -0.441 5.214 5.463 1.00 0.16 H new ATOM 0 HB1 ALA A 16 -1.446 3.981 7.375 1.00 0.20 H new ATOM 0 HB2 ALA A 16 -2.679 4.793 6.381 1.00 0.20 H new ATOM 0 HB3 ALA A 16 -2.430 3.038 6.231 1.00 0.20 H new ATOM 264 N LEU A 17 -0.058 1.964 4.920 1.00 0.15 N ATOM 265 CA LEU A 17 0.937 0.873 4.920 1.00 0.17 C ATOM 266 C LEU A 17 2.223 1.290 4.205 1.00 0.15 C ATOM 267 O LEU A 17 3.330 1.063 4.703 1.00 0.19 O ATOM 268 CB LEU A 17 0.371 -0.385 4.234 1.00 0.21 C ATOM 269 CG LEU A 17 -0.736 -1.124 4.993 1.00 0.25 C ATOM 270 CD1 LEU A 17 -0.859 -2.557 4.485 1.00 0.27 C ATOM 271 CD2 LEU A 17 -0.482 -1.099 6.494 1.00 0.33 C ATOM 0 H LEU A 17 -0.963 1.702 4.529 1.00 0.15 H new ATOM 0 HA LEU A 17 1.166 0.650 5.962 1.00 0.17 H new ATOM 0 HB2 LEU A 17 -0.016 -0.098 3.256 1.00 0.21 H new ATOM 0 HB3 LEU A 17 1.192 -1.081 4.061 1.00 0.21 H new ATOM 0 HG LEU A 17 -1.679 -0.610 4.809 1.00 0.25 H new ATOM 0 HD11 LEU A 17 -1.649 -3.071 5.033 1.00 0.27 H new ATOM 0 HD12 LEU A 17 -1.102 -2.547 3.422 1.00 0.27 H new ATOM 0 HD13 LEU A 17 0.086 -3.079 4.636 1.00 0.27 H new ATOM 0 HD21 LEU A 17 -1.283 -1.631 7.007 1.00 0.33 H new ATOM 0 HD22 LEU A 17 0.471 -1.582 6.710 1.00 0.33 H new ATOM 0 HD23 LEU A 17 -0.452 -0.066 6.841 1.00 0.33 H new ATOM 283 N LEU A 18 2.062 1.904 3.035 1.00 0.12 N ATOM 284 CA LEU A 18 3.204 2.384 2.244 1.00 0.12 C ATOM 285 C LEU A 18 3.935 3.522 2.960 1.00 0.13 C ATOM 286 O LEU A 18 5.140 3.448 3.200 1.00 0.15 O ATOM 287 CB LEU A 18 2.740 2.870 0.866 1.00 0.12 C ATOM 288 CG LEU A 18 1.985 1.842 0.020 1.00 0.13 C ATOM 289 CD1 LEU A 18 1.171 2.553 -1.052 1.00 0.22 C ATOM 290 CD2 LEU A 18 2.954 0.841 -0.603 1.00 0.15 C ATOM 0 H LEU A 18 1.153 2.083 2.609 1.00 0.12 H new ATOM 0 HA LEU A 18 3.891 1.547 2.122 1.00 0.12 H new ATOM 0 HB2 LEU A 18 2.099 3.740 1.005 1.00 0.12 H new ATOM 0 HB3 LEU A 18 3.613 3.204 0.306 1.00 0.12 H new ATOM 0 HG LEU A 18 1.303 1.287 0.664 1.00 0.13 H new ATOM 0 HD11 LEU A 18 0.636 1.816 -1.651 1.00 0.22 H new ATOM 0 HD12 LEU A 18 0.455 3.225 -0.579 1.00 0.22 H new ATOM 0 HD13 LEU A 18 1.838 3.127 -1.695 1.00 0.22 H new ATOM 0 HD21 LEU A 18 2.397 0.119 -1.200 1.00 0.15 H new ATOM 0 HD22 LEU A 18 3.663 1.369 -1.240 1.00 0.15 H new ATOM 0 HD23 LEU A 18 3.495 0.319 0.186 1.00 0.15 H new ATOM 302 N LYS A 19 3.187 4.570 3.315 1.00 0.17 N ATOM 303 CA LYS A 19 3.743 5.763 3.968 1.00 0.21 C ATOM 304 C LYS A 19 4.496 5.450 5.276 1.00 0.24 C ATOM 305 O LYS A 19 5.427 6.169 5.641 1.00 0.32 O ATOM 306 CB LYS A 19 2.627 6.784 4.222 1.00 0.23 C ATOM 307 CG LYS A 19 2.159 7.482 2.946 1.00 0.25 C ATOM 308 CD LYS A 19 1.041 8.493 3.203 1.00 0.38 C ATOM 309 CE LYS A 19 1.334 9.416 4.383 1.00 0.80 C ATOM 310 NZ LYS A 19 2.694 10.014 4.340 1.00 1.39 N ATOM 0 H LYS A 19 2.180 4.618 3.159 1.00 0.17 H new ATOM 0 HA LYS A 19 4.483 6.181 3.285 1.00 0.21 H new ATOM 0 HB2 LYS A 19 1.779 6.280 4.687 1.00 0.23 H new ATOM 0 HB3 LYS A 19 2.981 7.533 4.931 1.00 0.23 H new ATOM 0 HG2 LYS A 19 3.005 7.991 2.484 1.00 0.25 H new ATOM 0 HG3 LYS A 19 1.810 6.734 2.234 1.00 0.25 H new ATOM 0 HD2 LYS A 19 0.889 9.095 2.307 1.00 0.38 H new ATOM 0 HD3 LYS A 19 0.110 7.958 3.389 1.00 0.38 H new ATOM 0 HE2 LYS A 19 0.594 10.216 4.402 1.00 0.80 H new ATOM 0 HE3 LYS A 19 1.221 8.855 5.311 1.00 0.80 H new ATOM 0 HZ1 LYS A 19 2.629 11.037 4.513 1.00 1.39 H new ATOM 0 HZ2 LYS A 19 3.289 9.576 5.072 1.00 1.39 H new ATOM 0 HZ3 LYS A 19 3.117 9.847 3.405 1.00 1.39 H new ATOM 324 N GLU A 20 4.117 4.364 5.956 1.00 0.26 N ATOM 325 CA GLU A 20 4.779 3.958 7.202 1.00 0.30 C ATOM 326 C GLU A 20 6.204 3.425 6.958 1.00 0.27 C ATOM 327 O GLU A 20 6.996 3.345 7.897 1.00 0.30 O ATOM 328 CB GLU A 20 3.934 2.898 7.932 1.00 0.39 C ATOM 329 CG GLU A 20 2.687 3.465 8.610 1.00 0.48 C ATOM 330 CD GLU A 20 2.968 4.045 9.981 1.00 1.05 C ATOM 331 OE1 GLU A 20 3.845 4.924 10.089 1.00 1.76 O ATOM 332 OE2 GLU A 20 2.309 3.627 10.950 1.00 1.75 O ATOM 0 H GLU A 20 3.356 3.750 5.666 1.00 0.26 H new ATOM 0 HA GLU A 20 4.867 4.847 7.827 1.00 0.30 H new ATOM 0 HB2 GLU A 20 3.632 2.132 7.218 1.00 0.39 H new ATOM 0 HB3 GLU A 20 4.553 2.407 8.683 1.00 0.39 H new ATOM 0 HG2 GLU A 20 2.256 4.240 7.976 1.00 0.48 H new ATOM 0 HG3 GLU A 20 1.940 2.676 8.702 1.00 0.48 H new ATOM 339 N GLU A 21 6.522 3.076 5.699 1.00 0.24 N ATOM 340 CA GLU A 21 7.847 2.552 5.317 1.00 0.26 C ATOM 341 C GLU A 21 8.123 1.210 6.010 1.00 0.28 C ATOM 342 O GLU A 21 8.793 1.149 7.046 1.00 0.42 O ATOM 343 CB GLU A 21 8.956 3.581 5.617 1.00 0.28 C ATOM 344 CG GLU A 21 8.693 4.957 5.000 1.00 0.33 C ATOM 345 CD GLU A 21 9.835 5.935 5.198 1.00 0.44 C ATOM 346 OE1 GLU A 21 10.615 5.756 6.153 1.00 1.17 O ATOM 347 OE2 GLU A 21 9.948 6.888 4.401 1.00 1.19 O ATOM 0 H GLU A 21 5.870 3.149 4.918 1.00 0.24 H new ATOM 0 HA GLU A 21 7.846 2.376 4.241 1.00 0.26 H new ATOM 0 HB2 GLU A 21 9.058 3.689 6.697 1.00 0.28 H new ATOM 0 HB3 GLU A 21 9.906 3.199 5.243 1.00 0.28 H new ATOM 0 HG2 GLU A 21 8.507 4.839 3.933 1.00 0.33 H new ATOM 0 HG3 GLU A 21 7.786 5.375 5.437 1.00 0.33 H new ATOM 354 N LYS A 22 7.568 0.141 5.439 1.00 0.24 N ATOM 355 CA LYS A 22 7.676 -1.206 6.009 1.00 0.27 C ATOM 356 C LYS A 22 7.912 -2.255 4.930 1.00 0.33 C ATOM 357 O LYS A 22 8.811 -3.088 5.028 1.00 0.74 O ATOM 358 CB LYS A 22 6.354 -1.559 6.738 1.00 0.37 C ATOM 359 CG LYS A 22 6.406 -1.489 8.253 1.00 0.95 C ATOM 360 CD LYS A 22 7.328 -2.552 8.854 1.00 1.24 C ATOM 361 CE LYS A 22 6.689 -3.939 8.853 1.00 1.69 C ATOM 362 NZ LYS A 22 5.591 -4.053 9.850 1.00 2.44 N ATOM 0 H LYS A 22 7.033 0.182 4.572 1.00 0.24 H new ATOM 0 HA LYS A 22 8.522 -1.208 6.696 1.00 0.27 H new ATOM 0 HB2 LYS A 22 5.574 -0.883 6.387 1.00 0.37 H new ATOM 0 HB3 LYS A 22 6.057 -2.567 6.448 1.00 0.37 H new ATOM 0 HG2 LYS A 22 6.749 -0.500 8.557 1.00 0.95 H new ATOM 0 HG3 LYS A 22 5.401 -1.615 8.655 1.00 0.95 H new ATOM 0 HD2 LYS A 22 8.260 -2.583 8.289 1.00 1.24 H new ATOM 0 HD3 LYS A 22 7.584 -2.273 9.876 1.00 1.24 H new ATOM 0 HE2 LYS A 22 6.299 -4.156 7.859 1.00 1.69 H new ATOM 0 HE3 LYS A 22 7.451 -4.688 9.067 1.00 1.69 H new ATOM 0 HZ1 LYS A 22 5.313 -5.050 9.948 1.00 2.44 H new ATOM 0 HZ2 LYS A 22 5.918 -3.693 10.769 1.00 2.44 H new ATOM 0 HZ3 LYS A 22 4.773 -3.495 9.531 1.00 2.44 H new ATOM 376 N PHE A 23 7.001 -2.265 3.973 1.00 0.25 N ATOM 377 CA PHE A 23 6.930 -3.288 2.941 1.00 0.25 C ATOM 378 C PHE A 23 7.849 -3.004 1.766 1.00 0.23 C ATOM 379 O PHE A 23 7.822 -1.923 1.190 1.00 0.30 O ATOM 380 CB PHE A 23 5.479 -3.376 2.486 1.00 0.36 C ATOM 381 CG PHE A 23 4.539 -3.413 3.671 1.00 0.34 C ATOM 382 CD1 PHE A 23 4.333 -4.595 4.366 1.00 1.25 C ATOM 383 CD2 PHE A 23 4.010 -2.239 4.198 1.00 1.22 C ATOM 384 CE1 PHE A 23 3.542 -4.621 5.500 1.00 1.27 C ATOM 385 CE2 PHE A 23 3.221 -2.263 5.330 1.00 1.21 C ATOM 386 CZ PHE A 23 2.983 -3.456 5.979 1.00 0.35 C ATOM 0 H PHE A 23 6.277 -1.551 3.889 1.00 0.25 H new ATOM 0 HA PHE A 23 7.270 -4.237 3.355 1.00 0.25 H new ATOM 0 HB2 PHE A 23 5.240 -2.520 1.855 1.00 0.36 H new ATOM 0 HB3 PHE A 23 5.339 -4.270 1.878 1.00 0.36 H new ATOM 0 HD1 PHE A 23 4.796 -5.506 4.017 1.00 1.25 H new ATOM 0 HD2 PHE A 23 4.220 -1.296 3.715 1.00 1.22 H new ATOM 0 HE1 PHE A 23 3.362 -5.555 6.011 1.00 1.27 H new ATOM 0 HE2 PHE A 23 2.790 -1.347 5.707 1.00 1.21 H new ATOM 0 HZ PHE A 23 2.360 -3.477 6.861 1.00 0.35 H new ATOM 396 N SER A 24 8.628 -4.010 1.396 1.00 0.22 N ATOM 397 CA SER A 24 9.588 -3.905 0.298 1.00 0.27 C ATOM 398 C SER A 24 9.052 -4.507 -1.007 1.00 0.26 C ATOM 399 O SER A 24 9.619 -4.259 -2.073 1.00 0.44 O ATOM 400 CB SER A 24 10.921 -4.564 0.708 1.00 0.37 C ATOM 401 OG SER A 24 11.917 -3.591 0.991 1.00 1.04 O ATOM 0 H SER A 24 8.615 -4.925 1.847 1.00 0.22 H new ATOM 0 HA SER A 24 9.756 -2.846 0.101 1.00 0.27 H new ATOM 0 HB2 SER A 24 10.763 -5.191 1.586 1.00 0.37 H new ATOM 0 HB3 SER A 24 11.266 -5.218 -0.093 1.00 0.37 H new ATOM 0 HG SER A 24 11.990 -2.969 0.237 1.00 1.04 H new ATOM 407 N SER A 25 7.933 -5.237 -0.940 1.00 0.21 N ATOM 408 CA SER A 25 7.335 -5.831 -2.139 1.00 0.22 C ATOM 409 C SER A 25 5.799 -5.814 -2.081 1.00 0.20 C ATOM 410 O SER A 25 5.184 -5.819 -1.000 1.00 0.24 O ATOM 411 CB SER A 25 7.853 -7.264 -2.353 1.00 0.31 C ATOM 412 OG SER A 25 7.660 -8.074 -1.207 1.00 0.43 O ATOM 0 H SER A 25 7.427 -5.429 -0.075 1.00 0.21 H new ATOM 0 HA SER A 25 7.637 -5.220 -2.990 1.00 0.22 H new ATOM 0 HB2 SER A 25 7.340 -7.712 -3.204 1.00 0.31 H new ATOM 0 HB3 SER A 25 8.914 -7.233 -2.601 1.00 0.31 H new ATOM 0 HG SER A 25 8.000 -8.976 -1.383 1.00 0.43 H new ATOM 418 N GLN A 26 5.195 -5.822 -3.272 1.00 0.22 N ATOM 419 CA GLN A 26 3.735 -5.835 -3.442 1.00 0.23 C ATOM 420 C GLN A 26 3.106 -7.097 -2.825 1.00 0.27 C ATOM 421 O GLN A 26 1.934 -7.095 -2.487 1.00 0.44 O ATOM 422 CB GLN A 26 3.401 -5.721 -4.939 1.00 0.33 C ATOM 423 CG GLN A 26 4.243 -4.679 -5.682 1.00 0.48 C ATOM 424 CD GLN A 26 5.371 -5.286 -6.491 1.00 0.76 C ATOM 425 OE1 GLN A 26 6.313 -5.854 -5.936 1.00 1.53 O ATOM 426 NE2 GLN A 26 5.274 -5.167 -7.803 1.00 0.81 N ATOM 0 H GLN A 26 5.707 -5.820 -4.154 1.00 0.22 H new ATOM 0 HA GLN A 26 3.310 -4.982 -2.913 1.00 0.23 H new ATOM 0 HB2 GLN A 26 3.545 -6.694 -5.409 1.00 0.33 H new ATOM 0 HB3 GLN A 26 2.347 -5.468 -5.048 1.00 0.33 H new ATOM 0 HG2 GLN A 26 3.596 -4.106 -6.346 1.00 0.48 H new ATOM 0 HG3 GLN A 26 4.660 -3.977 -4.960 1.00 0.48 H new ATOM 0 HE21 GLN A 26 4.473 -4.687 -8.214 1.00 0.81 H new ATOM 0 HE22 GLN A 26 6.000 -5.555 -8.405 1.00 0.81 H new ATOM 435 N GLY A 27 3.915 -8.142 -2.613 1.00 0.23 N ATOM 436 CA GLY A 27 3.439 -9.356 -1.959 1.00 0.25 C ATOM 437 C GLY A 27 3.339 -9.198 -0.444 1.00 0.23 C ATOM 438 O GLY A 27 2.342 -9.596 0.168 1.00 0.30 O ATOM 0 H GLY A 27 4.898 -8.167 -2.885 1.00 0.23 H new ATOM 0 HA2 GLY A 27 2.461 -9.622 -2.359 1.00 0.25 H new ATOM 0 HA3 GLY A 27 4.114 -10.180 -2.192 1.00 0.25 H new ATOM 442 N GLU A 28 4.355 -8.565 0.159 1.00 0.22 N ATOM 443 CA GLU A 28 4.386 -8.326 1.608 1.00 0.25 C ATOM 444 C GLU A 28 3.173 -7.504 2.074 1.00 0.20 C ATOM 445 O GLU A 28 2.569 -7.812 3.106 1.00 0.24 O ATOM 446 CB GLU A 28 5.691 -7.614 2.008 1.00 0.34 C ATOM 447 CG GLU A 28 6.932 -8.502 1.938 1.00 0.96 C ATOM 448 CD GLU A 28 8.217 -7.753 2.252 1.00 1.05 C ATOM 449 OE1 GLU A 28 8.176 -6.513 2.373 1.00 1.62 O ATOM 450 OE2 GLU A 28 9.265 -8.412 2.402 1.00 1.59 O ATOM 0 H GLU A 28 5.171 -8.208 -0.338 1.00 0.22 H new ATOM 0 HA GLU A 28 4.342 -9.297 2.101 1.00 0.25 H new ATOM 0 HB2 GLU A 28 5.837 -6.752 1.357 1.00 0.34 H new ATOM 0 HB3 GLU A 28 5.587 -7.232 3.024 1.00 0.34 H new ATOM 0 HG2 GLU A 28 6.820 -9.329 2.639 1.00 0.96 H new ATOM 0 HG3 GLU A 28 7.005 -8.936 0.941 1.00 0.96 H new ATOM 457 N ILE A 29 2.793 -6.480 1.296 1.00 0.17 N ATOM 458 CA ILE A 29 1.632 -5.638 1.651 1.00 0.15 C ATOM 459 C ILE A 29 0.294 -6.383 1.439 1.00 0.14 C ATOM 460 O ILE A 29 -0.700 -6.061 2.090 1.00 0.16 O ATOM 461 CB ILE A 29 1.667 -4.251 0.930 1.00 0.16 C ATOM 462 CG1 ILE A 29 0.289 -3.708 0.544 1.00 0.15 C ATOM 463 CG2 ILE A 29 2.585 -4.276 -0.291 1.00 0.23 C ATOM 464 CD1 ILE A 29 0.361 -2.265 0.072 1.00 0.16 C ATOM 0 H ILE A 29 3.261 -6.214 0.430 1.00 0.17 H new ATOM 0 HA ILE A 29 1.705 -5.428 2.718 1.00 0.15 H new ATOM 0 HB ILE A 29 2.071 -3.562 1.671 1.00 0.16 H new ATOM 0 HG12 ILE A 29 -0.137 -4.327 -0.245 1.00 0.15 H new ATOM 0 HG13 ILE A 29 -0.381 -3.777 1.401 1.00 0.15 H new ATOM 0 HG21 ILE A 29 2.584 -3.295 -0.767 1.00 0.23 H new ATOM 0 HG22 ILE A 29 3.599 -4.527 0.021 1.00 0.23 H new ATOM 0 HG23 ILE A 29 2.228 -5.023 -1.000 1.00 0.23 H new ATOM 0 HD11 ILE A 29 -0.638 -1.918 -0.192 1.00 0.16 H new ATOM 0 HD12 ILE A 29 0.762 -1.641 0.870 1.00 0.16 H new ATOM 0 HD13 ILE A 29 1.010 -2.200 -0.801 1.00 0.16 H new ATOM 476 N VAL A 30 0.299 -7.446 0.614 1.00 0.14 N ATOM 477 CA VAL A 30 -0.888 -8.302 0.442 1.00 0.16 C ATOM 478 C VAL A 30 -1.183 -9.032 1.755 1.00 0.17 C ATOM 479 O VAL A 30 -2.293 -8.961 2.298 1.00 0.24 O ATOM 480 CB VAL A 30 -0.692 -9.350 -0.693 1.00 0.18 C ATOM 481 CG1 VAL A 30 -1.906 -10.254 -0.836 1.00 0.29 C ATOM 482 CG2 VAL A 30 -0.403 -8.670 -2.020 1.00 0.23 C ATOM 0 H VAL A 30 1.106 -7.731 0.060 1.00 0.14 H new ATOM 0 HA VAL A 30 -1.723 -7.659 0.164 1.00 0.16 H new ATOM 0 HB VAL A 30 0.165 -9.964 -0.414 1.00 0.18 H new ATOM 0 HG11 VAL A 30 -1.733 -10.972 -1.637 1.00 0.29 H new ATOM 0 HG12 VAL A 30 -2.074 -10.788 0.099 1.00 0.29 H new ATOM 0 HG13 VAL A 30 -2.783 -9.651 -1.073 1.00 0.29 H new ATOM 0 HG21 VAL A 30 -0.270 -9.425 -2.795 1.00 0.23 H new ATOM 0 HG22 VAL A 30 -1.237 -8.021 -2.285 1.00 0.23 H new ATOM 0 HG23 VAL A 30 0.506 -8.075 -1.934 1.00 0.23 H new ATOM 492 N ALA A 31 -0.147 -9.691 2.282 1.00 0.17 N ATOM 493 CA ALA A 31 -0.241 -10.421 3.547 1.00 0.21 C ATOM 494 C ALA A 31 -0.576 -9.485 4.719 1.00 0.21 C ATOM 495 O ALA A 31 -1.326 -9.856 5.620 1.00 0.26 O ATOM 496 CB ALA A 31 1.065 -11.166 3.812 1.00 0.25 C ATOM 0 H ALA A 31 0.774 -9.733 1.846 1.00 0.17 H new ATOM 0 HA ALA A 31 -1.056 -11.141 3.464 1.00 0.21 H new ATOM 0 HB1 ALA A 31 0.990 -11.708 4.755 1.00 0.25 H new ATOM 0 HB2 ALA A 31 1.252 -11.871 3.002 1.00 0.25 H new ATOM 0 HB3 ALA A 31 1.886 -10.452 3.868 1.00 0.25 H new ATOM 502 N ALA A 32 -0.045 -8.255 4.670 1.00 0.18 N ATOM 503 CA ALA A 32 -0.272 -7.248 5.716 1.00 0.20 C ATOM 504 C ALA A 32 -1.749 -6.859 5.841 1.00 0.18 C ATOM 505 O ALA A 32 -2.291 -6.804 6.947 1.00 0.24 O ATOM 506 CB ALA A 32 0.575 -6.010 5.448 1.00 0.21 C ATOM 0 H ALA A 32 0.551 -7.931 3.908 1.00 0.18 H new ATOM 0 HA ALA A 32 0.026 -7.696 6.664 1.00 0.20 H new ATOM 0 HB1 ALA A 32 0.398 -5.272 6.230 1.00 0.21 H new ATOM 0 HB2 ALA A 32 1.630 -6.285 5.441 1.00 0.21 H new ATOM 0 HB3 ALA A 32 0.304 -5.586 4.481 1.00 0.21 H new ATOM 512 N LEU A 33 -2.399 -6.577 4.703 1.00 0.15 N ATOM 513 CA LEU A 33 -3.820 -6.200 4.706 1.00 0.15 C ATOM 514 C LEU A 33 -4.705 -7.396 5.105 1.00 0.17 C ATOM 515 O LEU A 33 -5.723 -7.227 5.779 1.00 0.21 O ATOM 516 CB LEU A 33 -4.246 -5.621 3.347 1.00 0.21 C ATOM 517 CG LEU A 33 -3.443 -4.393 2.892 1.00 0.29 C ATOM 518 CD1 LEU A 33 -3.376 -4.317 1.374 1.00 0.47 C ATOM 519 CD2 LEU A 33 -4.049 -3.115 3.460 1.00 0.37 C ATOM 0 H LEU A 33 -1.969 -6.602 3.778 1.00 0.15 H new ATOM 0 HA LEU A 33 -3.957 -5.418 5.453 1.00 0.15 H new ATOM 0 HB2 LEU A 33 -4.153 -6.400 2.590 1.00 0.21 H new ATOM 0 HB3 LEU A 33 -5.301 -5.350 3.397 1.00 0.21 H new ATOM 0 HG LEU A 33 -2.427 -4.496 3.273 1.00 0.29 H new ATOM 0 HD11 LEU A 33 -2.802 -3.439 1.079 1.00 0.47 H new ATOM 0 HD12 LEU A 33 -2.893 -5.214 0.986 1.00 0.47 H new ATOM 0 HD13 LEU A 33 -4.385 -4.244 0.968 1.00 0.47 H new ATOM 0 HD21 LEU A 33 -3.466 -2.256 3.126 1.00 0.37 H new ATOM 0 HD22 LEU A 33 -5.077 -3.013 3.111 1.00 0.37 H new ATOM 0 HD23 LEU A 33 -4.038 -3.160 4.549 1.00 0.37 H new ATOM 531 N GLN A 34 -4.266 -8.616 4.777 1.00 0.20 N ATOM 532 CA GLN A 34 -4.989 -9.828 5.194 1.00 0.26 C ATOM 533 C GLN A 34 -5.005 -9.949 6.732 1.00 0.29 C ATOM 534 O GLN A 34 -6.035 -10.288 7.318 1.00 0.38 O ATOM 535 CB GLN A 34 -4.375 -11.083 4.555 1.00 0.29 C ATOM 536 CG GLN A 34 -4.735 -11.250 3.081 1.00 0.33 C ATOM 537 CD GLN A 34 -3.816 -12.209 2.346 1.00 0.58 C ATOM 538 OE1 GLN A 34 -2.942 -12.835 2.943 1.00 1.12 O ATOM 539 NE2 GLN A 34 -4.000 -12.323 1.043 1.00 0.58 N ATOM 0 H GLN A 34 -3.423 -8.792 4.230 1.00 0.20 H new ATOM 0 HA GLN A 34 -6.019 -9.744 4.846 1.00 0.26 H new ATOM 0 HB2 GLN A 34 -3.290 -11.039 4.654 1.00 0.29 H new ATOM 0 HB3 GLN A 34 -4.709 -11.963 5.105 1.00 0.29 H new ATOM 0 HG2 GLN A 34 -5.761 -11.609 3.003 1.00 0.33 H new ATOM 0 HG3 GLN A 34 -4.699 -10.276 2.592 1.00 0.33 H new ATOM 0 HE21 GLN A 34 -4.736 -11.787 0.583 1.00 0.58 H new ATOM 0 HE22 GLN A 34 -3.406 -12.947 0.497 1.00 0.58 H new ATOM 548 N GLU A 35 -3.889 -9.565 7.375 1.00 0.28 N ATOM 549 CA GLU A 35 -3.789 -9.536 8.845 1.00 0.34 C ATOM 550 C GLU A 35 -4.677 -8.425 9.439 1.00 0.34 C ATOM 551 O GLU A 35 -5.232 -8.579 10.529 1.00 0.45 O ATOM 552 CB GLU A 35 -2.329 -9.310 9.282 1.00 0.37 C ATOM 553 CG GLU A 35 -1.371 -10.423 8.868 1.00 0.65 C ATOM 554 CD GLU A 35 0.088 -10.006 8.957 1.00 1.20 C ATOM 555 OE1 GLU A 35 0.446 -9.303 9.922 1.00 1.94 O ATOM 556 OE2 GLU A 35 0.880 -10.402 8.082 1.00 1.78 O ATOM 0 H GLU A 35 -3.038 -9.269 6.896 1.00 0.28 H new ATOM 0 HA GLU A 35 -4.134 -10.500 9.219 1.00 0.34 H new ATOM 0 HB2 GLU A 35 -1.977 -8.368 8.861 1.00 0.37 H new ATOM 0 HB3 GLU A 35 -2.299 -9.205 10.366 1.00 0.37 H new ATOM 0 HG2 GLU A 35 -1.535 -11.293 9.504 1.00 0.65 H new ATOM 0 HG3 GLU A 35 -1.595 -10.728 7.846 1.00 0.65 H new ATOM 563 N GLN A 36 -4.783 -7.298 8.720 1.00 0.26 N ATOM 564 CA GLN A 36 -5.589 -6.145 9.159 1.00 0.28 C ATOM 565 C GLN A 36 -7.090 -6.473 9.199 1.00 0.30 C ATOM 566 O GLN A 36 -7.766 -6.191 10.189 1.00 0.39 O ATOM 567 CB GLN A 36 -5.332 -4.941 8.238 1.00 0.26 C ATOM 568 CG GLN A 36 -4.004 -4.233 8.507 1.00 0.31 C ATOM 569 CD GLN A 36 -4.179 -2.903 9.224 1.00 0.49 C ATOM 570 OE1 GLN A 36 -4.867 -2.822 10.240 1.00 1.42 O ATOM 571 NE2 GLN A 36 -3.599 -1.845 8.674 1.00 0.65 N ATOM 0 H GLN A 36 -4.317 -7.158 7.824 1.00 0.26 H new ATOM 0 HA GLN A 36 -5.283 -5.897 10.175 1.00 0.28 H new ATOM 0 HB2 GLN A 36 -5.351 -5.277 7.201 1.00 0.26 H new ATOM 0 HB3 GLN A 36 -6.145 -4.225 8.355 1.00 0.26 H new ATOM 0 HG2 GLN A 36 -3.366 -4.883 9.107 1.00 0.31 H new ATOM 0 HG3 GLN A 36 -3.489 -4.065 7.561 1.00 0.31 H new ATOM 0 HE21 GLN A 36 -3.036 -1.953 7.831 1.00 0.65 H new ATOM 0 HE22 GLN A 36 -3.716 -0.923 9.094 1.00 0.65 H new ATOM 580 N GLY A 37 -7.612 -7.036 8.108 1.00 0.28 N ATOM 581 CA GLY A 37 -9.028 -7.390 8.054 1.00 0.33 C ATOM 582 C GLY A 37 -9.608 -7.361 6.651 1.00 0.34 C ATOM 583 O GLY A 37 -10.790 -7.051 6.479 1.00 0.46 O ATOM 0 H GLY A 37 -7.084 -7.253 7.263 1.00 0.28 H new ATOM 0 HA2 GLY A 37 -9.161 -8.388 8.473 1.00 0.33 H new ATOM 0 HA3 GLY A 37 -9.590 -6.702 8.685 1.00 0.33 H new ATOM 587 N PHE A 38 -8.791 -7.691 5.647 1.00 0.30 N ATOM 588 CA PHE A 38 -9.236 -7.682 4.243 1.00 0.34 C ATOM 589 C PHE A 38 -9.055 -9.063 3.615 1.00 0.45 C ATOM 590 O PHE A 38 -7.929 -9.523 3.412 1.00 0.83 O ATOM 591 CB PHE A 38 -8.464 -6.618 3.459 1.00 0.31 C ATOM 592 CG PHE A 38 -8.575 -5.248 4.071 1.00 0.26 C ATOM 593 CD1 PHE A 38 -9.670 -4.444 3.814 1.00 1.24 C ATOM 594 CD2 PHE A 38 -7.611 -4.789 4.957 1.00 1.19 C ATOM 595 CE1 PHE A 38 -9.780 -3.195 4.399 1.00 1.26 C ATOM 596 CE2 PHE A 38 -7.715 -3.550 5.541 1.00 1.19 C ATOM 597 CZ PHE A 38 -8.798 -2.752 5.262 1.00 0.29 C ATOM 0 H PHE A 38 -7.818 -7.968 5.776 1.00 0.30 H new ATOM 0 HA PHE A 38 -10.297 -7.436 4.209 1.00 0.34 H new ATOM 0 HB2 PHE A 38 -7.413 -6.903 3.406 1.00 0.31 H new ATOM 0 HB3 PHE A 38 -8.837 -6.585 2.435 1.00 0.31 H new ATOM 0 HD1 PHE A 38 -10.447 -4.794 3.150 1.00 1.24 H new ATOM 0 HD2 PHE A 38 -6.764 -5.417 5.192 1.00 1.19 H new ATOM 0 HE1 PHE A 38 -10.632 -2.568 4.181 1.00 1.26 H new ATOM 0 HE2 PHE A 38 -6.948 -3.204 6.218 1.00 1.19 H new ATOM 0 HZ PHE A 38 -8.881 -1.777 5.719 1.00 0.29 H new ATOM 607 N ASP A 39 -10.181 -9.729 3.344 1.00 0.46 N ATOM 608 CA ASP A 39 -10.187 -11.093 2.781 1.00 0.58 C ATOM 609 C ASP A 39 -10.445 -11.096 1.268 1.00 0.69 C ATOM 610 O ASP A 39 -10.744 -12.140 0.687 1.00 1.55 O ATOM 611 CB ASP A 39 -11.248 -11.956 3.499 1.00 0.72 C ATOM 612 CG ASP A 39 -10.782 -12.451 4.856 1.00 1.53 C ATOM 613 OD1 ASP A 39 -10.609 -11.618 5.764 1.00 2.24 O ATOM 614 OD2 ASP A 39 -10.575 -13.670 5.008 1.00 2.21 O ATOM 0 H ASP A 39 -11.112 -9.345 3.506 1.00 0.46 H new ATOM 0 HA ASP A 39 -9.196 -11.517 2.943 1.00 0.58 H new ATOM 0 HB2 ASP A 39 -12.161 -11.373 3.624 1.00 0.72 H new ATOM 0 HB3 ASP A 39 -11.499 -12.811 2.872 1.00 0.72 H new ATOM 619 N ASN A 40 -10.303 -9.933 0.641 1.00 0.95 N ATOM 620 CA ASN A 40 -10.461 -9.776 -0.808 1.00 1.07 C ATOM 621 C ASN A 40 -9.254 -9.016 -1.359 1.00 0.91 C ATOM 622 O ASN A 40 -9.383 -7.907 -1.880 1.00 1.18 O ATOM 623 CB ASN A 40 -11.779 -9.039 -1.135 1.00 1.35 C ATOM 624 CG ASN A 40 -12.151 -9.089 -2.614 1.00 1.76 C ATOM 625 OD1 ASN A 40 -12.176 -8.063 -3.296 1.00 2.30 O ATOM 626 ND2 ASN A 40 -12.461 -10.279 -3.112 1.00 2.30 N ATOM 0 H ASN A 40 -10.073 -9.064 1.124 1.00 0.95 H new ATOM 0 HA ASN A 40 -10.511 -10.758 -1.279 1.00 1.07 H new ATOM 0 HB2 ASN A 40 -12.587 -9.478 -0.550 1.00 1.35 H new ATOM 0 HB3 ASN A 40 -11.691 -7.998 -0.825 1.00 1.35 H new ATOM 0 HD21 ASN A 40 -12.732 -10.367 -4.091 1.00 2.30 H new ATOM 0 HD22 ASN A 40 -12.428 -11.106 -2.515 1.00 2.30 H new ATOM 633 N ILE A 41 -8.069 -9.603 -1.179 1.00 0.58 N ATOM 634 CA ILE A 41 -6.813 -8.972 -1.580 1.00 0.44 C ATOM 635 C ILE A 41 -5.798 -10.026 -2.028 1.00 0.39 C ATOM 636 O ILE A 41 -5.598 -11.041 -1.355 1.00 0.62 O ATOM 637 CB ILE A 41 -6.239 -8.115 -0.402 1.00 0.40 C ATOM 638 CG1 ILE A 41 -6.609 -6.639 -0.584 1.00 0.60 C ATOM 639 CG2 ILE A 41 -4.725 -8.245 -0.244 1.00 0.39 C ATOM 640 CD1 ILE A 41 -5.615 -5.868 -1.424 1.00 1.68 C ATOM 0 H ILE A 41 -7.955 -10.523 -0.754 1.00 0.58 H new ATOM 0 HA ILE A 41 -7.009 -8.312 -2.425 1.00 0.44 H new ATOM 0 HB ILE A 41 -6.693 -8.507 0.508 1.00 0.40 H new ATOM 0 HG12 ILE A 41 -7.593 -6.574 -1.048 1.00 0.60 H new ATOM 0 HG13 ILE A 41 -6.687 -6.168 0.396 1.00 0.60 H new ATOM 0 HG21 ILE A 41 -4.392 -7.626 0.589 1.00 0.39 H new ATOM 0 HG22 ILE A 41 -4.468 -9.286 -0.049 1.00 0.39 H new ATOM 0 HG23 ILE A 41 -4.234 -7.915 -1.160 1.00 0.39 H new ATOM 0 HD11 ILE A 41 -5.939 -4.831 -1.511 1.00 1.68 H new ATOM 0 HD12 ILE A 41 -4.634 -5.903 -0.950 1.00 1.68 H new ATOM 0 HD13 ILE A 41 -5.554 -6.314 -2.417 1.00 1.68 H new ATOM 652 N ASN A 42 -5.150 -9.754 -3.158 1.00 0.33 N ATOM 653 CA ASN A 42 -4.099 -10.620 -3.709 1.00 0.31 C ATOM 654 C ASN A 42 -3.005 -9.760 -4.351 1.00 0.24 C ATOM 655 O ASN A 42 -3.118 -8.529 -4.383 1.00 0.25 O ATOM 656 CB ASN A 42 -4.675 -11.642 -4.719 1.00 0.40 C ATOM 657 CG ASN A 42 -5.463 -11.020 -5.872 1.00 0.48 C ATOM 658 OD1 ASN A 42 -5.298 -9.843 -6.194 1.00 0.66 O ATOM 659 ND2 ASN A 42 -6.330 -11.807 -6.498 1.00 0.91 N ATOM 0 H ASN A 42 -5.336 -8.925 -3.723 1.00 0.33 H new ATOM 0 HA ASN A 42 -3.661 -11.195 -2.893 1.00 0.31 H new ATOM 0 HB2 ASN A 42 -3.854 -12.228 -5.132 1.00 0.40 H new ATOM 0 HB3 ASN A 42 -5.324 -12.335 -4.184 1.00 0.40 H new ATOM 0 HD21 ASN A 42 -6.885 -11.441 -7.272 1.00 0.91 H new ATOM 0 HD22 ASN A 42 -6.441 -12.778 -6.205 1.00 0.91 H new ATOM 666 N GLN A 43 -1.953 -10.402 -4.871 1.00 0.24 N ATOM 667 CA GLN A 43 -0.830 -9.682 -5.495 1.00 0.26 C ATOM 668 C GLN A 43 -1.296 -8.767 -6.635 1.00 0.22 C ATOM 669 O GLN A 43 -0.753 -7.681 -6.812 1.00 0.24 O ATOM 670 CB GLN A 43 0.236 -10.668 -6.003 1.00 0.37 C ATOM 671 CG GLN A 43 1.633 -10.059 -6.106 1.00 0.56 C ATOM 672 CD GLN A 43 2.733 -11.103 -6.229 1.00 0.88 C ATOM 673 OE1 GLN A 43 3.463 -11.136 -7.218 1.00 1.66 O ATOM 674 NE2 GLN A 43 2.860 -11.966 -5.226 1.00 1.43 N ATOM 0 H GLN A 43 -1.853 -11.417 -4.874 1.00 0.24 H new ATOM 0 HA GLN A 43 -0.388 -9.050 -4.725 1.00 0.26 H new ATOM 0 HB2 GLN A 43 0.272 -11.528 -5.334 1.00 0.37 H new ATOM 0 HB3 GLN A 43 -0.062 -11.039 -6.983 1.00 0.37 H new ATOM 0 HG2 GLN A 43 1.671 -9.397 -6.971 1.00 0.56 H new ATOM 0 HG3 GLN A 43 1.821 -9.445 -5.225 1.00 0.56 H new ATOM 0 HE21 GLN A 43 2.236 -11.908 -4.421 1.00 1.43 H new ATOM 0 HE22 GLN A 43 3.582 -12.686 -5.261 1.00 1.43 H new ATOM 683 N SER A 44 -2.344 -9.179 -7.356 1.00 0.25 N ATOM 684 CA SER A 44 -2.905 -8.385 -8.449 1.00 0.29 C ATOM 685 C SER A 44 -3.599 -7.117 -7.926 1.00 0.28 C ATOM 686 O SER A 44 -3.424 -6.035 -8.478 1.00 0.34 O ATOM 687 CB SER A 44 -3.895 -9.235 -9.264 1.00 0.36 C ATOM 688 OG SER A 44 -3.581 -10.622 -9.196 1.00 0.83 O ATOM 0 H SER A 44 -2.823 -10.066 -7.199 1.00 0.25 H new ATOM 0 HA SER A 44 -2.083 -8.073 -9.093 1.00 0.29 H new ATOM 0 HB2 SER A 44 -4.906 -9.072 -8.891 1.00 0.36 H new ATOM 0 HB3 SER A 44 -3.883 -8.910 -10.304 1.00 0.36 H new ATOM 0 HG SER A 44 -4.231 -11.131 -9.724 1.00 0.83 H new ATOM 694 N LYS A 45 -4.372 -7.265 -6.843 1.00 0.27 N ATOM 695 CA LYS A 45 -5.070 -6.135 -6.204 1.00 0.30 C ATOM 696 C LYS A 45 -4.066 -5.092 -5.682 1.00 0.22 C ATOM 697 O LYS A 45 -4.275 -3.885 -5.818 1.00 0.26 O ATOM 698 CB LYS A 45 -5.941 -6.654 -5.036 1.00 0.39 C ATOM 699 CG LYS A 45 -7.254 -5.896 -4.841 1.00 0.64 C ATOM 700 CD LYS A 45 -8.349 -6.443 -5.746 1.00 1.44 C ATOM 701 CE LYS A 45 -9.584 -5.553 -5.751 1.00 1.92 C ATOM 702 NZ LYS A 45 -10.467 -5.844 -6.911 1.00 2.16 N ATOM 0 H LYS A 45 -4.533 -8.162 -6.386 1.00 0.27 H new ATOM 0 HA LYS A 45 -5.705 -5.656 -6.949 1.00 0.30 H new ATOM 0 HB2 LYS A 45 -6.166 -7.707 -5.206 1.00 0.39 H new ATOM 0 HB3 LYS A 45 -5.362 -6.597 -4.114 1.00 0.39 H new ATOM 0 HG2 LYS A 45 -7.568 -5.971 -3.800 1.00 0.64 H new ATOM 0 HG3 LYS A 45 -7.100 -4.838 -5.052 1.00 0.64 H new ATOM 0 HD2 LYS A 45 -7.966 -6.537 -6.762 1.00 1.44 H new ATOM 0 HD3 LYS A 45 -8.625 -7.444 -5.416 1.00 1.44 H new ATOM 0 HE2 LYS A 45 -10.140 -5.698 -4.825 1.00 1.92 H new ATOM 0 HE3 LYS A 45 -9.279 -4.507 -5.779 1.00 1.92 H new ATOM 0 HZ1 LYS A 45 -11.297 -5.219 -6.881 1.00 2.16 H new ATOM 0 HZ2 LYS A 45 -9.944 -5.682 -7.795 1.00 2.16 H new ATOM 0 HZ3 LYS A 45 -10.779 -6.835 -6.870 1.00 2.16 H new ATOM 716 N VAL A 46 -2.974 -5.588 -5.105 1.00 0.17 N ATOM 717 CA VAL A 46 -1.913 -4.755 -4.541 1.00 0.15 C ATOM 718 C VAL A 46 -1.035 -4.128 -5.637 1.00 0.15 C ATOM 719 O VAL A 46 -0.781 -2.928 -5.603 1.00 0.20 O ATOM 720 CB VAL A 46 -1.079 -5.572 -3.532 1.00 0.18 C ATOM 721 CG1 VAL A 46 0.140 -4.801 -3.060 1.00 0.23 C ATOM 722 CG2 VAL A 46 -1.953 -5.949 -2.338 1.00 0.22 C ATOM 0 H VAL A 46 -2.798 -6.589 -5.015 1.00 0.17 H new ATOM 0 HA VAL A 46 -2.376 -3.925 -4.007 1.00 0.15 H new ATOM 0 HB VAL A 46 -0.726 -6.474 -4.033 1.00 0.18 H new ATOM 0 HG11 VAL A 46 0.702 -5.408 -2.351 1.00 0.23 H new ATOM 0 HG12 VAL A 46 0.773 -4.562 -3.915 1.00 0.23 H new ATOM 0 HG13 VAL A 46 -0.178 -3.878 -2.575 1.00 0.23 H new ATOM 0 HG21 VAL A 46 -1.365 -6.526 -1.624 1.00 0.22 H new ATOM 0 HG22 VAL A 46 -2.321 -5.043 -1.856 1.00 0.22 H new ATOM 0 HG23 VAL A 46 -2.798 -6.547 -2.680 1.00 0.22 H new ATOM 732 N SER A 47 -0.646 -4.911 -6.653 1.00 0.17 N ATOM 733 CA SER A 47 0.154 -4.382 -7.771 1.00 0.21 C ATOM 734 C SER A 47 -0.652 -3.360 -8.591 1.00 0.22 C ATOM 735 O SER A 47 -0.102 -2.365 -9.073 1.00 0.24 O ATOM 736 CB SER A 47 0.675 -5.521 -8.657 1.00 0.29 C ATOM 737 OG SER A 47 -0.366 -6.397 -9.058 1.00 1.26 O ATOM 0 H SER A 47 -0.869 -5.904 -6.726 1.00 0.17 H new ATOM 0 HA SER A 47 1.017 -3.863 -7.354 1.00 0.21 H new ATOM 0 HB2 SER A 47 1.158 -5.102 -9.540 1.00 0.29 H new ATOM 0 HB3 SER A 47 1.435 -6.084 -8.115 1.00 0.29 H new ATOM 0 HG SER A 47 -0.433 -7.139 -8.421 1.00 1.26 H new ATOM 743 N ARG A 48 -1.975 -3.565 -8.673 1.00 0.23 N ATOM 744 CA ARG A 48 -2.865 -2.611 -9.348 1.00 0.26 C ATOM 745 C ARG A 48 -2.916 -1.293 -8.568 1.00 0.20 C ATOM 746 O ARG A 48 -2.820 -0.213 -9.152 1.00 0.22 O ATOM 747 CB ARG A 48 -4.287 -3.184 -9.495 1.00 0.32 C ATOM 748 CG ARG A 48 -4.480 -4.071 -10.719 1.00 0.41 C ATOM 749 CD ARG A 48 -5.945 -4.486 -10.874 1.00 1.03 C ATOM 750 NE ARG A 48 -6.496 -4.207 -12.206 1.00 1.58 N ATOM 751 CZ ARG A 48 -6.543 -2.995 -12.777 1.00 2.32 C ATOM 752 NH1 ARG A 48 -6.038 -1.938 -12.147 1.00 2.75 N ATOM 753 NH2 ARG A 48 -7.073 -2.845 -13.984 1.00 3.20 N ATOM 0 H ARG A 48 -2.450 -4.379 -8.282 1.00 0.23 H new ATOM 0 HA ARG A 48 -2.465 -2.427 -10.345 1.00 0.26 H new ATOM 0 HB2 ARG A 48 -4.529 -3.760 -8.601 1.00 0.32 H new ATOM 0 HB3 ARG A 48 -4.996 -2.358 -9.544 1.00 0.32 H new ATOM 0 HG2 ARG A 48 -4.153 -3.539 -11.612 1.00 0.41 H new ATOM 0 HG3 ARG A 48 -3.855 -4.959 -10.630 1.00 0.41 H new ATOM 0 HD2 ARG A 48 -6.036 -5.553 -10.668 1.00 1.03 H new ATOM 0 HD3 ARG A 48 -6.543 -3.965 -10.126 1.00 1.03 H new ATOM 0 HE ARG A 48 -6.871 -4.994 -12.736 1.00 1.58 H new ATOM 0 HH11 ARG A 48 -5.613 -2.048 -11.226 1.00 2.75 H new ATOM 0 HH12 ARG A 48 -6.076 -1.017 -12.585 1.00 2.75 H new ATOM 0 HH21 ARG A 48 -7.447 -3.654 -14.481 1.00 3.20 H new ATOM 0 HH22 ARG A 48 -7.107 -1.921 -14.415 1.00 3.20 H new ATOM 767 N MET A 49 -3.019 -1.399 -7.239 1.00 0.17 N ATOM 768 CA MET A 49 -3.054 -0.226 -6.359 1.00 0.16 C ATOM 769 C MET A 49 -1.692 0.493 -6.314 1.00 0.13 C ATOM 770 O MET A 49 -1.647 1.721 -6.288 1.00 0.14 O ATOM 771 CB MET A 49 -3.512 -0.631 -4.951 1.00 0.18 C ATOM 772 CG MET A 49 -5.018 -0.836 -4.854 1.00 0.27 C ATOM 773 SD MET A 49 -5.560 -1.346 -3.212 1.00 1.49 S ATOM 774 CE MET A 49 -7.335 -1.166 -3.372 1.00 2.00 C ATOM 0 H MET A 49 -3.080 -2.290 -6.747 1.00 0.17 H new ATOM 0 HA MET A 49 -3.775 0.481 -6.769 1.00 0.16 H new ATOM 0 HB2 MET A 49 -3.006 -1.551 -4.660 1.00 0.18 H new ATOM 0 HB3 MET A 49 -3.208 0.138 -4.240 1.00 0.18 H new ATOM 0 HG2 MET A 49 -5.523 0.091 -5.125 1.00 0.27 H new ATOM 0 HG3 MET A 49 -5.323 -1.589 -5.581 1.00 0.27 H new ATOM 0 HE1 MET A 49 -7.717 -0.572 -2.541 1.00 2.00 H new ATOM 0 HE2 MET A 49 -7.567 -0.666 -4.312 1.00 2.00 H new ATOM 0 HE3 MET A 49 -7.803 -2.150 -3.360 1.00 2.00 H new ATOM 784 N LEU A 50 -0.586 -0.267 -6.367 1.00 0.13 N ATOM 785 CA LEU A 50 0.766 0.327 -6.403 1.00 0.14 C ATOM 786 C LEU A 50 0.943 1.203 -7.655 1.00 0.17 C ATOM 787 O LEU A 50 1.487 2.306 -7.580 1.00 0.21 O ATOM 788 CB LEU A 50 1.860 -0.765 -6.364 1.00 0.18 C ATOM 789 CG LEU A 50 2.287 -1.228 -4.952 1.00 0.19 C ATOM 790 CD1 LEU A 50 2.028 -2.713 -4.741 1.00 0.33 C ATOM 791 CD2 LEU A 50 3.752 -0.915 -4.690 1.00 0.32 C ATOM 0 H LEU A 50 -0.598 -1.287 -6.386 1.00 0.13 H new ATOM 0 HA LEU A 50 0.873 0.952 -5.516 1.00 0.14 H new ATOM 0 HB2 LEU A 50 1.503 -1.632 -6.920 1.00 0.18 H new ATOM 0 HB3 LEU A 50 2.741 -0.392 -6.887 1.00 0.18 H new ATOM 0 HG LEU A 50 1.676 -0.672 -4.240 1.00 0.19 H new ATOM 0 HD11 LEU A 50 2.342 -2.998 -3.737 1.00 0.33 H new ATOM 0 HD12 LEU A 50 0.964 -2.917 -4.860 1.00 0.33 H new ATOM 0 HD13 LEU A 50 2.593 -3.289 -5.475 1.00 0.33 H new ATOM 0 HD21 LEU A 50 4.023 -1.252 -3.689 1.00 0.32 H new ATOM 0 HD22 LEU A 50 4.371 -1.428 -5.426 1.00 0.32 H new ATOM 0 HD23 LEU A 50 3.914 0.160 -4.767 1.00 0.32 H new ATOM 803 N THR A 51 0.425 0.719 -8.786 1.00 0.19 N ATOM 804 CA THR A 51 0.482 1.452 -10.058 1.00 0.23 C ATOM 805 C THR A 51 -0.528 2.619 -10.078 1.00 0.24 C ATOM 806 O THR A 51 -0.249 3.676 -10.643 1.00 0.32 O ATOM 807 CB THR A 51 0.218 0.486 -11.233 1.00 0.28 C ATOM 808 OG1 THR A 51 0.896 -0.749 -11.036 1.00 0.35 O ATOM 809 CG2 THR A 51 0.661 1.029 -12.580 1.00 0.34 C ATOM 0 H THR A 51 -0.043 -0.185 -8.849 1.00 0.19 H new ATOM 0 HA THR A 51 1.480 1.878 -10.164 1.00 0.23 H new ATOM 0 HB THR A 51 -0.864 0.353 -11.247 1.00 0.28 H new ATOM 0 HG1 THR A 51 0.390 -1.303 -10.405 1.00 0.35 H new ATOM 0 HG21 THR A 51 0.444 0.296 -13.357 1.00 0.34 H new ATOM 0 HG22 THR A 51 0.125 1.954 -12.794 1.00 0.34 H new ATOM 0 HG23 THR A 51 1.733 1.228 -12.558 1.00 0.34 H new ATOM 817 N LYS A 52 -1.692 2.421 -9.446 1.00 0.20 N ATOM 818 CA LYS A 52 -2.747 3.449 -9.380 1.00 0.22 C ATOM 819 C LYS A 52 -2.349 4.611 -8.454 1.00 0.24 C ATOM 820 O LYS A 52 -2.446 5.779 -8.835 1.00 0.32 O ATOM 821 CB LYS A 52 -4.071 2.819 -8.900 1.00 0.22 C ATOM 822 CG LYS A 52 -5.239 3.802 -8.780 1.00 0.32 C ATOM 823 CD LYS A 52 -5.558 4.120 -7.320 1.00 0.46 C ATOM 824 CE LYS A 52 -6.236 5.480 -7.158 1.00 0.74 C ATOM 825 NZ LYS A 52 -7.708 5.410 -7.355 1.00 1.23 N ATOM 0 H LYS A 52 -1.931 1.552 -8.968 1.00 0.20 H new ATOM 0 HA LYS A 52 -2.881 3.853 -10.383 1.00 0.22 H new ATOM 0 HB2 LYS A 52 -4.352 2.025 -9.592 1.00 0.22 H new ATOM 0 HB3 LYS A 52 -3.905 2.352 -7.929 1.00 0.22 H new ATOM 0 HG2 LYS A 52 -4.996 4.723 -9.309 1.00 0.32 H new ATOM 0 HG3 LYS A 52 -6.121 3.381 -9.262 1.00 0.32 H new ATOM 0 HD2 LYS A 52 -6.206 3.343 -6.914 1.00 0.46 H new ATOM 0 HD3 LYS A 52 -4.637 4.104 -6.737 1.00 0.46 H new ATOM 0 HE2 LYS A 52 -6.024 5.872 -6.163 1.00 0.74 H new ATOM 0 HE3 LYS A 52 -5.810 6.182 -7.874 1.00 0.74 H new ATOM 0 HZ1 LYS A 52 -8.120 6.357 -7.235 1.00 1.23 H new ATOM 0 HZ2 LYS A 52 -7.914 5.062 -8.313 1.00 1.23 H new ATOM 0 HZ3 LYS A 52 -8.121 4.761 -6.655 1.00 1.23 H new ATOM 839 N PHE A 53 -1.930 4.283 -7.228 1.00 0.23 N ATOM 840 CA PHE A 53 -1.543 5.295 -6.236 1.00 0.27 C ATOM 841 C PHE A 53 -0.161 5.894 -6.532 1.00 0.31 C ATOM 842 O PHE A 53 0.120 7.026 -6.137 1.00 0.49 O ATOM 843 CB PHE A 53 -1.562 4.688 -4.824 1.00 0.25 C ATOM 844 CG PHE A 53 -2.943 4.372 -4.326 1.00 0.27 C ATOM 845 CD1 PHE A 53 -3.903 5.364 -4.198 1.00 1.13 C ATOM 846 CD2 PHE A 53 -3.284 3.073 -3.993 1.00 1.24 C ATOM 847 CE1 PHE A 53 -5.170 5.064 -3.746 1.00 1.13 C ATOM 848 CE2 PHE A 53 -4.546 2.768 -3.538 1.00 1.27 C ATOM 849 CZ PHE A 53 -5.491 3.760 -3.415 1.00 0.37 C ATOM 0 H PHE A 53 -1.849 3.322 -6.896 1.00 0.23 H new ATOM 0 HA PHE A 53 -2.271 6.104 -6.295 1.00 0.27 H new ATOM 0 HB2 PHE A 53 -0.966 3.775 -4.821 1.00 0.25 H new ATOM 0 HB3 PHE A 53 -1.085 5.382 -4.132 1.00 0.25 H new ATOM 0 HD1 PHE A 53 -3.655 6.383 -4.455 1.00 1.13 H new ATOM 0 HD2 PHE A 53 -2.549 2.288 -4.092 1.00 1.24 H new ATOM 0 HE1 PHE A 53 -5.910 5.845 -3.651 1.00 1.13 H new ATOM 0 HE2 PHE A 53 -4.795 1.750 -3.277 1.00 1.27 H new ATOM 0 HZ PHE A 53 -6.483 3.521 -3.060 1.00 0.37 H new ATOM 859 N GLY A 54 0.697 5.138 -7.223 1.00 0.27 N ATOM 860 CA GLY A 54 2.035 5.624 -7.553 1.00 0.32 C ATOM 861 C GLY A 54 2.997 5.497 -6.388 1.00 0.28 C ATOM 862 O GLY A 54 3.433 6.498 -5.813 1.00 0.32 O ATOM 0 H GLY A 54 0.490 4.198 -7.560 1.00 0.27 H new ATOM 0 HA2 GLY A 54 2.423 5.064 -8.404 1.00 0.32 H new ATOM 0 HA3 GLY A 54 1.975 6.668 -7.859 1.00 0.32 H new ATOM 866 N ALA A 55 3.309 4.254 -6.023 1.00 0.25 N ATOM 867 CA ALA A 55 4.199 3.969 -4.898 1.00 0.24 C ATOM 868 C ALA A 55 5.671 4.121 -5.288 1.00 0.25 C ATOM 869 O ALA A 55 6.135 3.511 -6.253 1.00 0.43 O ATOM 870 CB ALA A 55 3.937 2.562 -4.372 1.00 0.30 C ATOM 0 H ALA A 55 2.955 3.422 -6.495 1.00 0.25 H new ATOM 0 HA ALA A 55 3.989 4.696 -4.113 1.00 0.24 H new ATOM 0 HB1 ALA A 55 4.603 2.357 -3.534 1.00 0.30 H new ATOM 0 HB2 ALA A 55 2.902 2.485 -4.040 1.00 0.30 H new ATOM 0 HB3 ALA A 55 4.118 1.837 -5.166 1.00 0.30 H new ATOM 876 N VAL A 56 6.399 4.913 -4.503 1.00 0.22 N ATOM 877 CA VAL A 56 7.840 5.109 -4.689 1.00 0.26 C ATOM 878 C VAL A 56 8.610 4.223 -3.702 1.00 0.26 C ATOM 879 O VAL A 56 8.000 3.561 -2.863 1.00 0.39 O ATOM 880 CB VAL A 56 8.239 6.599 -4.499 1.00 0.34 C ATOM 881 CG1 VAL A 56 7.777 7.427 -5.693 1.00 0.55 C ATOM 882 CG2 VAL A 56 7.665 7.170 -3.202 1.00 0.44 C ATOM 0 H VAL A 56 6.009 5.438 -3.720 1.00 0.22 H new ATOM 0 HA VAL A 56 8.096 4.826 -5.710 1.00 0.26 H new ATOM 0 HB VAL A 56 9.326 6.648 -4.433 1.00 0.34 H new ATOM 0 HG11 VAL A 56 8.063 8.468 -5.546 1.00 0.55 H new ATOM 0 HG12 VAL A 56 8.244 7.047 -6.602 1.00 0.55 H new ATOM 0 HG13 VAL A 56 6.693 7.358 -5.786 1.00 0.55 H new ATOM 0 HG21 VAL A 56 7.963 8.213 -3.101 1.00 0.44 H new ATOM 0 HG22 VAL A 56 6.577 7.104 -3.225 1.00 0.44 H new ATOM 0 HG23 VAL A 56 8.045 6.600 -2.354 1.00 0.44 H new ATOM 892 N ARG A 57 9.935 4.183 -3.817 1.00 0.39 N ATOM 893 CA ARG A 57 10.761 3.363 -2.920 1.00 0.41 C ATOM 894 C ARG A 57 11.838 4.206 -2.240 1.00 0.46 C ATOM 895 O ARG A 57 12.349 5.171 -2.815 1.00 0.58 O ATOM 896 CB ARG A 57 11.399 2.194 -3.690 1.00 0.48 C ATOM 897 CG ARG A 57 10.446 1.024 -3.915 1.00 0.65 C ATOM 898 CD ARG A 57 11.050 -0.307 -3.473 1.00 0.87 C ATOM 899 NE ARG A 57 11.751 -0.988 -4.565 1.00 0.83 N ATOM 900 CZ ARG A 57 12.281 -2.207 -4.471 1.00 1.10 C ATOM 901 NH1 ARG A 57 12.198 -2.888 -3.333 1.00 1.87 N ATOM 902 NH2 ARG A 57 12.878 -2.738 -5.528 1.00 1.34 N ATOM 0 H ARG A 57 10.462 4.704 -4.517 1.00 0.39 H new ATOM 0 HA ARG A 57 10.112 2.956 -2.145 1.00 0.41 H new ATOM 0 HB2 ARG A 57 11.753 2.555 -4.655 1.00 0.48 H new ATOM 0 HB3 ARG A 57 12.272 1.841 -3.142 1.00 0.48 H new ATOM 0 HG2 ARG A 57 9.521 1.201 -3.366 1.00 0.65 H new ATOM 0 HG3 ARG A 57 10.184 0.969 -4.972 1.00 0.65 H new ATOM 0 HD2 ARG A 57 11.744 -0.134 -2.651 1.00 0.87 H new ATOM 0 HD3 ARG A 57 10.260 -0.954 -3.092 1.00 0.87 H new ATOM 0 HE ARG A 57 11.839 -0.497 -5.455 1.00 0.83 H new ATOM 0 HH11 ARG A 57 11.727 -2.478 -2.526 1.00 1.87 H new ATOM 0 HH12 ARG A 57 12.605 -3.821 -3.266 1.00 1.87 H new ATOM 0 HH21 ARG A 57 12.928 -2.214 -6.402 1.00 1.34 H new ATOM 0 HH22 ARG A 57 13.287 -3.670 -5.468 1.00 1.34 H new ATOM 916 N THR A 58 12.178 3.832 -1.009 1.00 0.44 N ATOM 917 CA THR A 58 13.200 4.541 -0.233 1.00 0.54 C ATOM 918 C THR A 58 13.792 3.631 0.851 1.00 0.50 C ATOM 919 O THR A 58 13.228 2.585 1.178 1.00 0.44 O ATOM 920 CB THR A 58 12.601 5.822 0.389 1.00 0.69 C ATOM 921 OG1 THR A 58 13.610 6.629 0.980 1.00 1.32 O ATOM 922 CG2 THR A 58 11.539 5.561 1.442 1.00 1.17 C ATOM 0 H THR A 58 11.760 3.039 -0.523 1.00 0.44 H new ATOM 0 HA THR A 58 14.009 4.828 -0.904 1.00 0.54 H new ATOM 0 HB THR A 58 12.129 6.335 -0.449 1.00 0.69 H new ATOM 0 HG1 THR A 58 13.202 7.433 1.364 1.00 1.32 H new ATOM 0 HG21 THR A 58 11.169 6.511 1.829 1.00 1.17 H new ATOM 0 HG22 THR A 58 10.714 5.005 0.997 1.00 1.17 H new ATOM 0 HG23 THR A 58 11.970 4.980 2.257 1.00 1.17 H new ATOM 930 N ARG A 59 14.929 4.047 1.415 1.00 0.59 N ATOM 931 CA ARG A 59 15.599 3.297 2.482 1.00 0.63 C ATOM 932 C ARG A 59 14.813 3.404 3.795 1.00 0.69 C ATOM 933 O ARG A 59 14.487 4.508 4.242 1.00 0.83 O ATOM 934 CB ARG A 59 17.034 3.828 2.677 1.00 0.78 C ATOM 935 CG ARG A 59 18.118 2.879 2.180 1.00 1.38 C ATOM 936 CD ARG A 59 19.493 3.277 2.705 1.00 1.32 C ATOM 937 NE ARG A 59 19.935 4.562 2.146 1.00 1.45 N ATOM 938 CZ ARG A 59 21.133 5.112 2.361 1.00 1.72 C ATOM 939 NH1 ARG A 59 22.025 4.492 3.120 1.00 2.35 N ATOM 940 NH2 ARG A 59 21.434 6.275 1.805 1.00 2.08 N ATOM 0 H ARG A 59 15.409 4.907 1.148 1.00 0.59 H new ATOM 0 HA ARG A 59 15.643 2.247 2.193 1.00 0.63 H new ATOM 0 HB2 ARG A 59 17.132 4.780 2.156 1.00 0.78 H new ATOM 0 HB3 ARG A 59 17.196 4.026 3.736 1.00 0.78 H new ATOM 0 HG2 ARG A 59 17.886 1.862 2.498 1.00 1.38 H new ATOM 0 HG3 ARG A 59 18.130 2.878 1.090 1.00 1.38 H new ATOM 0 HD2 ARG A 59 19.462 3.344 3.792 1.00 1.32 H new ATOM 0 HD3 ARG A 59 20.217 2.502 2.454 1.00 1.32 H new ATOM 0 HE ARG A 59 19.280 5.070 1.551 1.00 1.45 H new ATOM 0 HH11 ARG A 59 21.798 3.592 3.542 1.00 2.35 H new ATOM 0 HH12 ARG A 59 22.939 4.915 3.282 1.00 2.35 H new ATOM 0 HH21 ARG A 59 20.752 6.749 1.214 1.00 2.08 H new ATOM 0 HH22 ARG A 59 22.348 6.697 1.968 1.00 2.08 H new ATOM 954 N ASN A 60 14.527 2.255 4.414 1.00 0.68 N ATOM 955 CA ASN A 60 13.782 2.214 5.681 1.00 0.81 C ATOM 956 C ASN A 60 14.713 2.448 6.883 1.00 0.95 C ATOM 957 O ASN A 60 15.778 3.055 6.751 1.00 1.04 O ATOM 958 CB ASN A 60 12.997 0.878 5.807 1.00 0.82 C ATOM 959 CG ASN A 60 13.829 -0.324 6.252 1.00 0.78 C ATOM 960 OD1 ASN A 60 15.036 -0.377 6.029 1.00 1.00 O ATOM 961 ND2 ASN A 60 13.188 -1.289 6.902 1.00 0.83 N ATOM 0 H ASN A 60 14.799 1.338 4.060 1.00 0.68 H new ATOM 0 HA ASN A 60 13.056 3.027 5.680 1.00 0.81 H new ATOM 0 HB2 ASN A 60 12.182 1.019 6.517 1.00 0.82 H new ATOM 0 HB3 ASN A 60 12.543 0.649 4.843 1.00 0.82 H new ATOM 0 HD21 ASN A 60 13.699 -2.107 7.234 1.00 0.83 H new ATOM 0 HD22 ASN A 60 12.185 -1.212 7.070 1.00 0.83 H new ATOM 968 N ALA A 61 14.314 1.945 8.052 1.00 1.04 N ATOM 969 CA ALA A 61 15.100 2.096 9.279 1.00 1.20 C ATOM 970 C ALA A 61 16.408 1.282 9.255 1.00 1.20 C ATOM 971 O ALA A 61 17.316 1.559 10.038 1.00 1.38 O ATOM 972 CB ALA A 61 14.261 1.694 10.489 1.00 1.32 C ATOM 0 H ALA A 61 13.445 1.426 8.176 1.00 1.04 H new ATOM 0 HA ALA A 61 15.379 3.147 9.350 1.00 1.20 H new ATOM 0 HB1 ALA A 61 14.853 1.809 11.397 1.00 1.32 H new ATOM 0 HB2 ALA A 61 13.379 2.331 10.548 1.00 1.32 H new ATOM 0 HB3 ALA A 61 13.951 0.654 10.388 1.00 1.32 H new ATOM 978 N LYS A 62 16.486 0.258 8.387 1.00 1.07 N ATOM 979 CA LYS A 62 17.673 -0.605 8.313 1.00 1.12 C ATOM 980 C LYS A 62 18.170 -0.822 6.877 1.00 1.01 C ATOM 981 O LYS A 62 18.515 -1.944 6.499 1.00 1.02 O ATOM 982 CB LYS A 62 17.391 -1.960 8.969 1.00 1.21 C ATOM 983 CG LYS A 62 17.146 -1.882 10.474 1.00 1.40 C ATOM 984 CD LYS A 62 17.083 -3.272 11.109 1.00 2.00 C ATOM 985 CE LYS A 62 15.887 -3.420 12.044 1.00 2.34 C ATOM 986 NZ LYS A 62 16.052 -2.634 13.294 1.00 2.62 N ATOM 0 H LYS A 62 15.745 0.011 7.732 1.00 1.07 H new ATOM 0 HA LYS A 62 18.464 -0.086 8.854 1.00 1.12 H new ATOM 0 HB2 LYS A 62 16.520 -2.409 8.492 1.00 1.21 H new ATOM 0 HB3 LYS A 62 18.234 -2.625 8.782 1.00 1.21 H new ATOM 0 HG2 LYS A 62 17.942 -1.303 10.943 1.00 1.40 H new ATOM 0 HG3 LYS A 62 16.212 -1.352 10.664 1.00 1.40 H new ATOM 0 HD2 LYS A 62 17.025 -4.027 10.325 1.00 2.00 H new ATOM 0 HD3 LYS A 62 18.002 -3.459 11.664 1.00 2.00 H new ATOM 0 HE2 LYS A 62 14.983 -3.095 11.529 1.00 2.34 H new ATOM 0 HE3 LYS A 62 15.751 -4.472 12.294 1.00 2.34 H new ATOM 0 HZ1 LYS A 62 15.216 -2.764 13.899 1.00 2.62 H new ATOM 0 HZ2 LYS A 62 16.900 -2.960 13.800 1.00 2.62 H new ATOM 0 HZ3 LYS A 62 16.156 -1.626 13.059 1.00 2.62 H new ATOM 1000 N MET A 63 18.279 0.260 6.107 1.00 0.97 N ATOM 1001 CA MET A 63 18.869 0.221 4.751 1.00 0.94 C ATOM 1002 C MET A 63 18.051 -0.576 3.708 1.00 0.80 C ATOM 1003 O MET A 63 18.503 -0.719 2.568 1.00 0.86 O ATOM 1004 CB MET A 63 20.307 -0.346 4.801 1.00 1.12 C ATOM 1005 CG MET A 63 21.096 0.026 6.047 1.00 1.30 C ATOM 1006 SD MET A 63 22.876 0.057 5.764 1.00 2.18 S ATOM 1007 CE MET A 63 23.249 -1.693 5.704 1.00 3.12 C ATOM 0 H MET A 63 17.966 1.187 6.395 1.00 0.97 H new ATOM 0 HA MET A 63 18.866 1.259 4.418 1.00 0.94 H new ATOM 0 HB2 MET A 63 20.257 -1.433 4.731 1.00 1.12 H new ATOM 0 HB3 MET A 63 20.852 0.005 3.925 1.00 1.12 H new ATOM 0 HG2 MET A 63 20.771 1.006 6.398 1.00 1.30 H new ATOM 0 HG3 MET A 63 20.871 -0.687 6.840 1.00 1.30 H new ATOM 0 HE1 MET A 63 24.317 -1.832 5.534 1.00 3.12 H new ATOM 0 HE2 MET A 63 22.969 -2.157 6.649 1.00 3.12 H new ATOM 0 HE3 MET A 63 22.689 -2.157 4.892 1.00 3.12 H new ATOM 1017 N GLU A 64 16.880 -1.109 4.076 1.00 0.73 N ATOM 1018 CA GLU A 64 16.050 -1.868 3.125 1.00 0.64 C ATOM 1019 C GLU A 64 15.208 -0.916 2.271 1.00 0.52 C ATOM 1020 O GLU A 64 14.549 -0.017 2.797 1.00 0.49 O ATOM 1021 CB GLU A 64 15.140 -2.870 3.859 1.00 0.70 C ATOM 1022 CG GLU A 64 15.902 -3.928 4.657 1.00 0.88 C ATOM 1023 CD GLU A 64 15.324 -5.321 4.504 1.00 1.35 C ATOM 1024 OE1 GLU A 64 14.252 -5.587 5.081 1.00 1.79 O ATOM 1025 OE2 GLU A 64 15.926 -6.143 3.788 1.00 2.03 O ATOM 0 H GLU A 64 16.487 -1.032 5.014 1.00 0.73 H new ATOM 0 HA GLU A 64 16.718 -2.430 2.472 1.00 0.64 H new ATOM 0 HB2 GLU A 64 14.483 -2.322 4.535 1.00 0.70 H new ATOM 0 HB3 GLU A 64 14.502 -3.369 3.129 1.00 0.70 H new ATOM 0 HG2 GLU A 64 16.943 -3.936 4.336 1.00 0.88 H new ATOM 0 HG3 GLU A 64 15.896 -3.653 5.712 1.00 0.88 H new ATOM 1032 N MET A 65 15.242 -1.119 0.952 1.00 0.52 N ATOM 1033 CA MET A 65 14.484 -0.284 0.014 1.00 0.48 C ATOM 1034 C MET A 65 12.997 -0.659 0.030 1.00 0.43 C ATOM 1035 O MET A 65 12.559 -1.539 -0.725 1.00 0.62 O ATOM 1036 CB MET A 65 15.053 -0.427 -1.406 1.00 0.58 C ATOM 1037 CG MET A 65 16.527 -0.051 -1.511 1.00 0.71 C ATOM 1038 SD MET A 65 17.085 0.128 -3.215 1.00 1.38 S ATOM 1039 CE MET A 65 16.050 1.477 -3.778 1.00 1.18 C ATOM 0 H MET A 65 15.788 -1.857 0.507 1.00 0.52 H new ATOM 0 HA MET A 65 14.579 0.755 0.328 1.00 0.48 H new ATOM 0 HB2 MET A 65 14.924 -1.457 -1.738 1.00 0.58 H new ATOM 0 HB3 MET A 65 14.477 0.201 -2.085 1.00 0.58 H new ATOM 0 HG2 MET A 65 16.697 0.885 -0.978 1.00 0.71 H new ATOM 0 HG3 MET A 65 17.128 -0.814 -1.015 1.00 0.71 H new ATOM 0 HE1 MET A 65 16.549 2.003 -4.592 1.00 1.18 H new ATOM 0 HE2 MET A 65 15.098 1.082 -4.131 1.00 1.18 H new ATOM 0 HE3 MET A 65 15.873 2.168 -2.954 1.00 1.18 H new ATOM 1049 N VAL A 66 12.227 -0.006 0.907 1.00 0.32 N ATOM 1050 CA VAL A 66 10.795 -0.280 1.040 1.00 0.28 C ATOM 1051 C VAL A 66 9.937 0.728 0.271 1.00 0.25 C ATOM 1052 O VAL A 66 10.393 1.812 -0.101 1.00 0.30 O ATOM 1053 CB VAL A 66 10.339 -0.320 2.524 1.00 0.29 C ATOM 1054 CG1 VAL A 66 10.978 -1.502 3.249 1.00 0.32 C ATOM 1055 CG2 VAL A 66 10.646 0.998 3.233 1.00 0.31 C ATOM 0 H VAL A 66 12.574 0.718 1.536 1.00 0.32 H new ATOM 0 HA VAL A 66 10.646 -1.268 0.603 1.00 0.28 H new ATOM 0 HB VAL A 66 9.258 -0.455 2.544 1.00 0.29 H new ATOM 0 HG11 VAL A 66 10.647 -1.514 4.287 1.00 0.32 H new ATOM 0 HG12 VAL A 66 10.681 -2.431 2.763 1.00 0.32 H new ATOM 0 HG13 VAL A 66 12.063 -1.406 3.215 1.00 0.32 H new ATOM 0 HG21 VAL A 66 10.315 0.939 4.270 1.00 0.31 H new ATOM 0 HG22 VAL A 66 11.719 1.185 3.205 1.00 0.31 H new ATOM 0 HG23 VAL A 66 10.123 1.812 2.731 1.00 0.31 H new ATOM 1065 N TYR A 67 8.687 0.339 0.042 1.00 0.23 N ATOM 1066 CA TYR A 67 7.702 1.161 -0.656 1.00 0.22 C ATOM 1067 C TYR A 67 7.190 2.293 0.238 1.00 0.23 C ATOM 1068 O TYR A 67 6.984 2.108 1.439 1.00 0.36 O ATOM 1069 CB TYR A 67 6.510 0.295 -1.116 1.00 0.22 C ATOM 1070 CG TYR A 67 6.730 -0.431 -2.431 1.00 0.20 C ATOM 1071 CD1 TYR A 67 7.118 0.258 -3.574 1.00 1.15 C ATOM 1072 CD2 TYR A 67 6.514 -1.801 -2.536 1.00 1.16 C ATOM 1073 CE1 TYR A 67 7.312 -0.396 -4.773 1.00 1.19 C ATOM 1074 CE2 TYR A 67 6.705 -2.463 -3.735 1.00 1.13 C ATOM 1075 CZ TYR A 67 7.097 -1.756 -4.850 1.00 0.26 C ATOM 1076 OH TYR A 67 7.293 -2.417 -6.043 1.00 0.32 O ATOM 0 H TYR A 67 8.324 -0.567 0.339 1.00 0.23 H new ATOM 0 HA TYR A 67 8.194 1.598 -1.525 1.00 0.22 H new ATOM 0 HB2 TYR A 67 6.291 -0.440 -0.342 1.00 0.22 H new ATOM 0 HB3 TYR A 67 5.630 0.931 -1.209 1.00 0.22 H new ATOM 0 HD1 TYR A 67 7.271 1.326 -3.522 1.00 1.15 H new ATOM 0 HD2 TYR A 67 6.192 -2.356 -1.668 1.00 1.16 H new ATOM 0 HE1 TYR A 67 7.630 0.154 -5.646 1.00 1.19 H new ATOM 0 HE2 TYR A 67 6.547 -3.530 -3.797 1.00 1.13 H new ATOM 0 HH TYR A 67 7.335 -3.382 -5.879 1.00 0.32 H new ATOM 1086 N CYS A 68 6.954 3.445 -0.379 1.00 0.17 N ATOM 1087 CA CYS A 68 6.418 4.625 0.297 1.00 0.17 C ATOM 1088 C CYS A 68 5.532 5.410 -0.664 1.00 0.20 C ATOM 1089 O CYS A 68 5.373 5.042 -1.832 1.00 0.27 O ATOM 1090 CB CYS A 68 7.558 5.512 0.828 1.00 0.16 C ATOM 1091 SG CYS A 68 7.049 6.746 2.049 1.00 1.61 S ATOM 0 H CYS A 68 7.131 3.590 -1.373 1.00 0.17 H new ATOM 0 HA CYS A 68 5.819 4.302 1.148 1.00 0.17 H new ATOM 0 HB2 CYS A 68 8.320 4.873 1.274 1.00 0.16 H new ATOM 0 HB3 CYS A 68 8.024 6.024 -0.014 1.00 0.16 H new ATOM 0 HG CYS A 68 8.085 7.434 2.429 1.00 1.61 H new ATOM 1097 N LEU A 69 4.942 6.478 -0.157 1.00 0.21 N ATOM 1098 CA LEU A 69 4.054 7.330 -0.951 1.00 0.25 C ATOM 1099 C LEU A 69 4.565 8.770 -0.958 1.00 0.30 C ATOM 1100 O LEU A 69 5.068 9.249 0.060 1.00 0.41 O ATOM 1101 CB LEU A 69 2.627 7.278 -0.380 1.00 0.36 C ATOM 1102 CG LEU A 69 1.505 7.299 -1.424 1.00 0.48 C ATOM 1103 CD1 LEU A 69 1.675 6.160 -2.422 1.00 0.61 C ATOM 1104 CD2 LEU A 69 0.149 7.219 -0.740 1.00 0.94 C ATOM 0 H LEU A 69 5.059 6.783 0.809 1.00 0.21 H new ATOM 0 HA LEU A 69 4.039 6.961 -1.977 1.00 0.25 H new ATOM 0 HB2 LEU A 69 2.526 6.374 0.220 1.00 0.36 H new ATOM 0 HB3 LEU A 69 2.491 8.125 0.293 1.00 0.36 H new ATOM 0 HG LEU A 69 1.560 8.239 -1.974 1.00 0.48 H new ATOM 0 HD11 LEU A 69 0.868 6.194 -3.154 1.00 0.61 H new ATOM 0 HD12 LEU A 69 2.632 6.264 -2.933 1.00 0.61 H new ATOM 0 HD13 LEU A 69 1.646 5.207 -1.894 1.00 0.61 H new ATOM 0 HD21 LEU A 69 -0.640 7.235 -1.492 1.00 0.94 H new ATOM 0 HD22 LEU A 69 0.085 6.294 -0.166 1.00 0.94 H new ATOM 0 HD23 LEU A 69 0.029 8.070 -0.070 1.00 0.94 H new ATOM 1116 N PRO A 70 4.411 9.499 -2.091 1.00 0.37 N ATOM 1117 CA PRO A 70 4.809 10.918 -2.182 1.00 0.51 C ATOM 1118 C PRO A 70 3.954 11.817 -1.277 1.00 0.71 C ATOM 1119 O PRO A 70 3.304 11.347 -0.342 1.00 1.00 O ATOM 1120 CB PRO A 70 4.577 11.270 -3.670 1.00 0.70 C ATOM 1121 CG PRO A 70 4.432 9.960 -4.370 1.00 0.64 C ATOM 1122 CD PRO A 70 3.817 9.031 -3.364 1.00 0.41 C ATOM 0 HA PRO A 70 5.837 11.074 -1.854 1.00 0.51 H new ATOM 0 HB2 PRO A 70 3.684 11.883 -3.794 1.00 0.70 H new ATOM 0 HB3 PRO A 70 5.413 11.841 -4.074 1.00 0.70 H new ATOM 0 HG2 PRO A 70 3.800 10.055 -5.253 1.00 0.64 H new ATOM 0 HG3 PRO A 70 5.399 9.587 -4.708 1.00 0.64 H new ATOM 0 HD2 PRO A 70 2.729 9.104 -3.356 1.00 0.41 H new ATOM 0 HD3 PRO A 70 4.065 7.989 -3.569 1.00 0.41 H new