USER MOD reduce.3.24.130724 H: found=0, std=0, add=509, rem=0, adj=16 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+ 148:sc= -0.123 (180deg=-0.771) USER MOD Single : A 19 LYS NZ :NH3+ 159:sc= -0.136 (180deg=-0.573) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot -48:sc= 0.313 USER MOD Single : A 25 SER OG : rot 180:sc= -0.0697 USER MOD Single : A 26 GLN : amide:sc=-0.00497 X(o=-0.005,f=-0.36) USER MOD Single : A 34 GLN : amide:sc= -0.444 X(o=-0.44,f=-0.076) USER MOD Single : A 36 GLN : amide:sc= -0.334 K(o=-0.33,f=-1.6) USER MOD Single : A 40 ASN : amide:sc= -0.0558 X(o=-0.056,f=-0.0066) USER MOD Single : A 42 ASN : amide:sc= 0.114 K(o=0.11,f=-5.1!) USER MOD Single : A 43 GLN : amide:sc= -0.38 K(o=-0.38,f=-3.6!) USER MOD Single : A 44 SER OG : rot 180:sc= 0.0713 USER MOD Single : A 45 LYS NZ :NH3+ -161:sc= 1.55 (180deg=0.194!) USER MOD Single : A 47 SER OG : rot 180:sc= -0.352 USER MOD Single : A 49 MET CE :methyl -173:sc= -0.0614 (180deg=-0.128) USER MOD Single : A 51 THR OG1 : rot 79:sc= 0.0569 USER MOD Single : A 52 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.183) USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 ASN : amide:sc= -0.71! C(o=-0.71!,f=-4.2!) USER MOD Single : A 62 LYS NZ :NH3+ 156:sc= -0.0264 (180deg=-0.333) USER MOD Single : A 63 MET CE :methyl -176:sc= 0 (180deg=-0.0147) USER MOD Single : A 65 MET CE :methyl -122:sc= -0.0564 (180deg=-0.633) USER MOD Single : A 67 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 CYS SG : rot 180:sc= 0.0524 USER MOD ----------------------------------------------------------------- ATOM 130 N GLU A 9 -12.307 1.120 2.417 1.00 0.41 N ATOM 131 CA GLU A 9 -11.454 1.045 3.609 1.00 0.38 C ATOM 132 C GLU A 9 -10.071 0.545 3.216 1.00 0.34 C ATOM 133 O GLU A 9 -9.050 1.088 3.645 1.00 0.43 O ATOM 134 CB GLU A 9 -12.079 0.107 4.653 1.00 0.42 C ATOM 135 CG GLU A 9 -13.404 0.616 5.211 1.00 0.62 C ATOM 136 CD GLU A 9 -13.217 1.623 6.324 1.00 1.46 C ATOM 137 OE1 GLU A 9 -12.678 2.713 6.054 1.00 2.23 O ATOM 138 OE2 GLU A 9 -13.560 1.308 7.476 1.00 2.19 O ATOM 0 HA GLU A 9 -11.365 2.039 4.047 1.00 0.38 H new ATOM 0 HB2 GLU A 9 -12.236 -0.873 4.202 1.00 0.42 H new ATOM 0 HB3 GLU A 9 -11.376 -0.029 5.475 1.00 0.42 H new ATOM 0 HG2 GLU A 9 -13.982 1.072 4.407 1.00 0.62 H new ATOM 0 HG3 GLU A 9 -13.986 -0.228 5.583 1.00 0.62 H new ATOM 145 N LEU A 10 -10.072 -0.445 2.316 1.00 0.28 N ATOM 146 CA LEU A 10 -8.858 -1.038 1.745 1.00 0.29 C ATOM 147 C LEU A 10 -7.917 0.033 1.172 1.00 0.26 C ATOM 148 O LEU A 10 -6.704 -0.167 1.116 1.00 0.30 O ATOM 149 CB LEU A 10 -9.278 -2.037 0.657 1.00 0.35 C ATOM 150 CG LEU A 10 -8.173 -2.866 -0.002 1.00 0.35 C ATOM 151 CD1 LEU A 10 -7.263 -3.495 1.042 1.00 0.60 C ATOM 152 CD2 LEU A 10 -8.805 -3.943 -0.875 1.00 1.01 C ATOM 0 H LEU A 10 -10.931 -0.863 1.958 1.00 0.28 H new ATOM 0 HA LEU A 10 -8.303 -1.550 2.531 1.00 0.29 H new ATOM 0 HB2 LEU A 10 -10.001 -2.726 1.093 1.00 0.35 H new ATOM 0 HB3 LEU A 10 -9.797 -1.484 -0.126 1.00 0.35 H new ATOM 0 HG LEU A 10 -7.561 -2.209 -0.620 1.00 0.35 H new ATOM 0 HD11 LEU A 10 -6.488 -4.078 0.545 1.00 0.60 H new ATOM 0 HD12 LEU A 10 -6.800 -2.711 1.641 1.00 0.60 H new ATOM 0 HD13 LEU A 10 -7.849 -4.148 1.689 1.00 0.60 H new ATOM 0 HD21 LEU A 10 -8.021 -4.536 -1.346 1.00 1.01 H new ATOM 0 HD22 LEU A 10 -9.429 -4.591 -0.259 1.00 1.01 H new ATOM 0 HD23 LEU A 10 -9.418 -3.474 -1.645 1.00 1.01 H new ATOM 164 N VAL A 11 -8.482 1.188 0.801 1.00 0.26 N ATOM 165 CA VAL A 11 -7.688 2.318 0.314 1.00 0.29 C ATOM 166 C VAL A 11 -6.945 3.002 1.472 1.00 0.29 C ATOM 167 O VAL A 11 -5.736 3.185 1.391 1.00 0.37 O ATOM 168 CB VAL A 11 -8.561 3.355 -0.444 1.00 0.36 C ATOM 169 CG1 VAL A 11 -7.777 4.636 -0.741 1.00 0.43 C ATOM 170 CG2 VAL A 11 -9.117 2.755 -1.734 1.00 0.49 C ATOM 0 H VAL A 11 -9.486 1.363 0.829 1.00 0.26 H new ATOM 0 HA VAL A 11 -6.958 1.917 -0.389 1.00 0.29 H new ATOM 0 HB VAL A 11 -9.397 3.618 0.204 1.00 0.36 H new ATOM 0 HG11 VAL A 11 -8.418 5.340 -1.272 1.00 0.43 H new ATOM 0 HG12 VAL A 11 -7.444 5.084 0.195 1.00 0.43 H new ATOM 0 HG13 VAL A 11 -6.911 4.398 -1.358 1.00 0.43 H new ATOM 0 HG21 VAL A 11 -9.725 3.499 -2.249 1.00 0.49 H new ATOM 0 HG22 VAL A 11 -8.292 2.451 -2.379 1.00 0.49 H new ATOM 0 HG23 VAL A 11 -9.731 1.886 -1.496 1.00 0.49 H new ATOM 180 N LYS A 12 -7.659 3.348 2.566 1.00 0.26 N ATOM 181 CA LYS A 12 -7.021 3.984 3.745 1.00 0.30 C ATOM 182 C LYS A 12 -5.882 3.116 4.276 1.00 0.27 C ATOM 183 O LYS A 12 -4.808 3.617 4.624 1.00 0.32 O ATOM 184 CB LYS A 12 -8.033 4.236 4.876 1.00 0.38 C ATOM 185 CG LYS A 12 -8.979 5.401 4.621 1.00 1.15 C ATOM 186 CD LYS A 12 -10.341 4.908 4.172 1.00 2.01 C ATOM 187 CE LYS A 12 -11.161 6.018 3.529 1.00 2.92 C ATOM 188 NZ LYS A 12 -11.539 7.075 4.507 1.00 3.46 N ATOM 0 H LYS A 12 -8.664 3.201 2.659 1.00 0.26 H new ATOM 0 HA LYS A 12 -6.627 4.944 3.413 1.00 0.30 H new ATOM 0 HB2 LYS A 12 -8.622 3.332 5.029 1.00 0.38 H new ATOM 0 HB3 LYS A 12 -7.488 4.422 5.801 1.00 0.38 H new ATOM 0 HG2 LYS A 12 -9.084 5.994 5.530 1.00 1.15 H new ATOM 0 HG3 LYS A 12 -8.557 6.057 3.860 1.00 1.15 H new ATOM 0 HD2 LYS A 12 -10.216 4.091 3.462 1.00 2.01 H new ATOM 0 HD3 LYS A 12 -10.882 4.506 5.028 1.00 2.01 H new ATOM 0 HE2 LYS A 12 -10.590 6.465 2.716 1.00 2.92 H new ATOM 0 HE3 LYS A 12 -12.063 5.593 3.089 1.00 2.92 H new ATOM 0 HZ1 LYS A 12 -12.096 7.810 4.026 1.00 3.46 H new ATOM 0 HZ2 LYS A 12 -12.107 6.655 5.270 1.00 3.46 H new ATOM 0 HZ3 LYS A 12 -10.679 7.500 4.909 1.00 3.46 H new ATOM 202 N ALA A 13 -6.130 1.806 4.295 1.00 0.25 N ATOM 203 CA ALA A 13 -5.134 0.823 4.714 1.00 0.26 C ATOM 204 C ALA A 13 -3.918 0.842 3.783 1.00 0.22 C ATOM 205 O ALA A 13 -2.790 0.999 4.242 1.00 0.22 O ATOM 206 CB ALA A 13 -5.756 -0.570 4.751 1.00 0.30 C ATOM 0 H ALA A 13 -7.024 1.399 4.021 1.00 0.25 H new ATOM 0 HA ALA A 13 -4.794 1.085 5.716 1.00 0.26 H new ATOM 0 HB1 ALA A 13 -5.005 -1.295 5.064 1.00 0.30 H new ATOM 0 HB2 ALA A 13 -6.586 -0.579 5.457 1.00 0.30 H new ATOM 0 HB3 ALA A 13 -6.121 -0.832 3.758 1.00 0.30 H new ATOM 212 N PHE A 14 -4.171 0.756 2.470 1.00 0.21 N ATOM 213 CA PHE A 14 -3.106 0.758 1.455 1.00 0.19 C ATOM 214 C PHE A 14 -2.171 1.973 1.589 1.00 0.17 C ATOM 215 O PHE A 14 -0.952 1.809 1.691 1.00 0.21 O ATOM 216 CB PHE A 14 -3.708 0.706 0.040 1.00 0.19 C ATOM 217 CG PHE A 14 -2.715 0.245 -0.988 1.00 0.17 C ATOM 218 CD1 PHE A 14 -2.469 -1.109 -1.172 1.00 1.16 C ATOM 219 CD2 PHE A 14 -1.991 1.163 -1.730 1.00 1.22 C ATOM 220 CE1 PHE A 14 -1.543 -1.533 -2.101 1.00 1.17 C ATOM 221 CE2 PHE A 14 -1.061 0.740 -2.654 1.00 1.21 C ATOM 222 CZ PHE A 14 -0.833 -0.608 -2.837 1.00 0.16 C ATOM 0 H PHE A 14 -5.112 0.684 2.083 1.00 0.21 H new ATOM 0 HA PHE A 14 -2.505 -0.135 1.624 1.00 0.19 H new ATOM 0 HB2 PHE A 14 -4.567 0.035 0.038 1.00 0.19 H new ATOM 0 HB3 PHE A 14 -4.076 1.695 -0.232 1.00 0.19 H new ATOM 0 HD1 PHE A 14 -3.008 -1.836 -0.582 1.00 1.16 H new ATOM 0 HD2 PHE A 14 -2.157 2.220 -1.583 1.00 1.22 H new ATOM 0 HE1 PHE A 14 -1.374 -2.589 -2.252 1.00 1.17 H new ATOM 0 HE2 PHE A 14 -0.510 1.464 -3.236 1.00 1.21 H new ATOM 0 HZ PHE A 14 -0.099 -0.939 -3.556 1.00 0.16 H new ATOM 232 N LYS A 15 -2.744 3.187 1.628 1.00 0.17 N ATOM 233 CA LYS A 15 -1.954 4.417 1.774 1.00 0.17 C ATOM 234 C LYS A 15 -1.078 4.383 3.037 1.00 0.14 C ATOM 235 O LYS A 15 0.113 4.691 2.986 1.00 0.14 O ATOM 236 CB LYS A 15 -2.877 5.658 1.851 1.00 0.25 C ATOM 237 CG LYS A 15 -3.957 5.735 0.777 1.00 0.64 C ATOM 238 CD LYS A 15 -3.379 6.033 -0.601 1.00 0.58 C ATOM 239 CE LYS A 15 -4.010 7.271 -1.247 1.00 0.82 C ATOM 240 NZ LYS A 15 -3.994 8.464 -0.354 1.00 0.93 N ATOM 0 H LYS A 15 -3.750 3.341 1.560 1.00 0.17 H new ATOM 0 HA LYS A 15 -1.312 4.483 0.896 1.00 0.17 H new ATOM 0 HB2 LYS A 15 -3.359 5.672 2.829 1.00 0.25 H new ATOM 0 HB3 LYS A 15 -2.260 6.554 1.787 1.00 0.25 H new ATOM 0 HG2 LYS A 15 -4.502 4.792 0.744 1.00 0.64 H new ATOM 0 HG3 LYS A 15 -4.676 6.510 1.043 1.00 0.64 H new ATOM 0 HD2 LYS A 15 -2.302 6.181 -0.516 1.00 0.58 H new ATOM 0 HD3 LYS A 15 -3.532 5.171 -1.250 1.00 0.58 H new ATOM 0 HE2 LYS A 15 -3.476 7.506 -2.168 1.00 0.82 H new ATOM 0 HE3 LYS A 15 -5.040 7.045 -1.524 1.00 0.82 H new ATOM 0 HZ1 LYS A 15 -3.902 9.326 -0.928 1.00 0.93 H new ATOM 0 HZ2 LYS A 15 -4.880 8.503 0.190 1.00 0.93 H new ATOM 0 HZ3 LYS A 15 -3.189 8.397 0.301 1.00 0.93 H new ATOM 254 N ALA A 16 -1.689 4.011 4.165 1.00 0.15 N ATOM 255 CA ALA A 16 -1.001 3.957 5.459 1.00 0.16 C ATOM 256 C ALA A 16 0.140 2.931 5.462 1.00 0.15 C ATOM 257 O ALA A 16 1.254 3.244 5.894 1.00 0.18 O ATOM 258 CB ALA A 16 -1.995 3.651 6.576 1.00 0.20 C ATOM 0 H ALA A 16 -2.671 3.739 4.208 1.00 0.15 H new ATOM 0 HA ALA A 16 -0.557 4.937 5.634 1.00 0.16 H new ATOM 0 HB1 ALA A 16 -1.470 3.614 7.530 1.00 0.20 H new ATOM 0 HB2 ALA A 16 -2.755 4.431 6.610 1.00 0.20 H new ATOM 0 HB3 ALA A 16 -2.471 2.689 6.386 1.00 0.20 H new ATOM 264 N LEU A 17 -0.139 1.717 4.964 1.00 0.15 N ATOM 265 CA LEU A 17 0.867 0.642 4.887 1.00 0.17 C ATOM 266 C LEU A 17 2.133 1.103 4.162 1.00 0.15 C ATOM 267 O LEU A 17 3.249 0.859 4.625 1.00 0.19 O ATOM 268 CB LEU A 17 0.294 -0.578 4.144 1.00 0.21 C ATOM 269 CG LEU A 17 -0.778 -1.385 4.889 1.00 0.25 C ATOM 270 CD1 LEU A 17 -0.824 -2.809 4.369 1.00 0.27 C ATOM 271 CD2 LEU A 17 -0.552 -1.377 6.399 1.00 0.33 C ATOM 0 H LEU A 17 -1.057 1.452 4.607 1.00 0.15 H new ATOM 0 HA LEU A 17 1.124 0.373 5.911 1.00 0.17 H new ATOM 0 HB2 LEU A 17 -0.130 -0.236 3.200 1.00 0.21 H new ATOM 0 HB3 LEU A 17 1.118 -1.248 3.899 1.00 0.21 H new ATOM 0 HG LEU A 17 -1.738 -0.905 4.700 1.00 0.25 H new ATOM 0 HD11 LEU A 17 -1.589 -3.368 4.907 1.00 0.27 H new ATOM 0 HD12 LEU A 17 -1.062 -2.800 3.305 1.00 0.27 H new ATOM 0 HD13 LEU A 17 0.146 -3.283 4.520 1.00 0.27 H new ATOM 0 HD21 LEU A 17 -1.333 -1.960 6.887 1.00 0.33 H new ATOM 0 HD22 LEU A 17 0.421 -1.814 6.624 1.00 0.33 H new ATOM 0 HD23 LEU A 17 -0.582 -0.351 6.766 1.00 0.33 H new ATOM 283 N LEU A 18 1.945 1.755 3.015 1.00 0.12 N ATOM 284 CA LEU A 18 3.065 2.255 2.214 1.00 0.12 C ATOM 285 C LEU A 18 3.788 3.405 2.914 1.00 0.13 C ATOM 286 O LEU A 18 5.001 3.367 3.116 1.00 0.15 O ATOM 287 CB LEU A 18 2.566 2.743 0.852 1.00 0.12 C ATOM 288 CG LEU A 18 1.967 1.672 -0.056 1.00 0.13 C ATOM 289 CD1 LEU A 18 1.322 2.331 -1.264 1.00 0.22 C ATOM 290 CD2 LEU A 18 3.030 0.668 -0.477 1.00 0.15 C ATOM 0 H LEU A 18 1.026 1.950 2.618 1.00 0.12 H new ATOM 0 HA LEU A 18 3.764 1.429 2.084 1.00 0.12 H new ATOM 0 HB2 LEU A 18 1.815 3.516 1.016 1.00 0.12 H new ATOM 0 HB3 LEU A 18 3.398 3.214 0.328 1.00 0.12 H new ATOM 0 HG LEU A 18 1.200 1.125 0.492 1.00 0.13 H new ATOM 0 HD11 LEU A 18 0.895 1.565 -1.911 1.00 0.22 H new ATOM 0 HD12 LEU A 18 0.534 3.007 -0.932 1.00 0.22 H new ATOM 0 HD13 LEU A 18 2.074 2.894 -1.816 1.00 0.22 H new ATOM 0 HD21 LEU A 18 2.582 -0.087 -1.124 1.00 0.15 H new ATOM 0 HD22 LEU A 18 3.824 1.184 -1.017 1.00 0.15 H new ATOM 0 HD23 LEU A 18 3.447 0.187 0.408 1.00 0.15 H new ATOM 302 N LYS A 19 3.022 4.434 3.272 1.00 0.17 N ATOM 303 CA LYS A 19 3.566 5.647 3.892 1.00 0.21 C ATOM 304 C LYS A 19 4.255 5.385 5.246 1.00 0.24 C ATOM 305 O LYS A 19 4.983 6.243 5.746 1.00 0.32 O ATOM 306 CB LYS A 19 2.455 6.691 4.042 1.00 0.23 C ATOM 307 CG LYS A 19 1.894 7.158 2.700 1.00 0.25 C ATOM 308 CD LYS A 19 0.686 8.071 2.869 1.00 0.38 C ATOM 309 CE LYS A 19 1.102 9.455 3.349 1.00 0.80 C ATOM 310 NZ LYS A 19 2.023 10.135 2.395 1.00 1.39 N ATOM 0 H LYS A 19 2.010 4.453 3.142 1.00 0.17 H new ATOM 0 HA LYS A 19 4.344 6.025 3.229 1.00 0.21 H new ATOM 0 HB2 LYS A 19 1.647 6.271 4.642 1.00 0.23 H new ATOM 0 HB3 LYS A 19 2.843 7.551 4.587 1.00 0.23 H new ATOM 0 HG2 LYS A 19 2.671 7.685 2.147 1.00 0.25 H new ATOM 0 HG3 LYS A 19 1.611 6.290 2.104 1.00 0.25 H new ATOM 0 HD2 LYS A 19 0.157 8.157 1.920 1.00 0.38 H new ATOM 0 HD3 LYS A 19 -0.009 7.630 3.583 1.00 0.38 H new ATOM 0 HE2 LYS A 19 0.213 10.069 3.492 1.00 0.80 H new ATOM 0 HE3 LYS A 19 1.589 9.368 4.320 1.00 0.80 H new ATOM 0 HZ1 LYS A 19 1.999 11.161 2.561 1.00 1.39 H new ATOM 0 HZ2 LYS A 19 2.992 9.784 2.538 1.00 1.39 H new ATOM 0 HZ3 LYS A 19 1.722 9.935 1.420 1.00 1.39 H new ATOM 324 N GLU A 20 4.048 4.196 5.823 1.00 0.26 N ATOM 325 CA GLU A 20 4.694 3.818 7.088 1.00 0.30 C ATOM 326 C GLU A 20 6.166 3.402 6.882 1.00 0.27 C ATOM 327 O GLU A 20 6.925 3.327 7.852 1.00 0.30 O ATOM 328 CB GLU A 20 3.915 2.679 7.769 1.00 0.39 C ATOM 329 CG GLU A 20 2.746 3.162 8.627 1.00 0.48 C ATOM 330 CD GLU A 20 3.190 3.771 9.941 1.00 1.05 C ATOM 331 OE1 GLU A 20 4.142 3.246 10.546 1.00 1.75 O ATOM 332 OE2 GLU A 20 2.589 4.777 10.364 1.00 1.76 O ATOM 0 H GLU A 20 3.438 3.477 5.435 1.00 0.26 H new ATOM 0 HA GLU A 20 4.685 4.697 7.732 1.00 0.30 H new ATOM 0 HB2 GLU A 20 3.537 2.001 7.004 1.00 0.39 H new ATOM 0 HB3 GLU A 20 4.600 2.105 8.393 1.00 0.39 H new ATOM 0 HG2 GLU A 20 2.171 3.899 8.067 1.00 0.48 H new ATOM 0 HG3 GLU A 20 2.079 2.324 8.828 1.00 0.48 H new ATOM 339 N GLU A 21 6.556 3.130 5.624 1.00 0.24 N ATOM 340 CA GLU A 21 7.933 2.731 5.280 1.00 0.26 C ATOM 341 C GLU A 21 8.317 1.419 5.981 1.00 0.28 C ATOM 342 O GLU A 21 9.043 1.424 6.979 1.00 0.42 O ATOM 343 CB GLU A 21 8.932 3.857 5.618 1.00 0.28 C ATOM 344 CG GLU A 21 8.551 5.218 5.031 1.00 0.33 C ATOM 345 CD GLU A 21 9.509 6.326 5.430 1.00 0.44 C ATOM 346 OE1 GLU A 21 9.564 6.654 6.633 1.00 1.17 O ATOM 347 OE2 GLU A 21 10.201 6.875 4.548 1.00 1.19 O ATOM 0 H GLU A 21 5.929 3.180 4.821 1.00 0.24 H new ATOM 0 HA GLU A 21 7.976 2.558 4.205 1.00 0.26 H new ATOM 0 HB2 GLU A 21 9.010 3.948 6.701 1.00 0.28 H new ATOM 0 HB3 GLU A 21 9.919 3.577 5.250 1.00 0.28 H new ATOM 0 HG2 GLU A 21 8.523 5.144 3.944 1.00 0.33 H new ATOM 0 HG3 GLU A 21 7.545 5.480 5.359 1.00 0.33 H new ATOM 354 N LYS A 22 7.763 0.306 5.495 1.00 0.24 N ATOM 355 CA LYS A 22 7.990 -1.013 6.100 1.00 0.27 C ATOM 356 C LYS A 22 8.124 -2.109 5.039 1.00 0.33 C ATOM 357 O LYS A 22 9.077 -2.894 5.051 1.00 0.74 O ATOM 358 CB LYS A 22 6.818 -1.338 7.054 1.00 0.37 C ATOM 359 CG LYS A 22 6.819 -2.756 7.627 1.00 0.95 C ATOM 360 CD LYS A 22 5.555 -3.033 8.435 1.00 1.24 C ATOM 361 CE LYS A 22 5.843 -3.873 9.674 1.00 1.69 C ATOM 362 NZ LYS A 22 6.098 -3.031 10.874 1.00 2.44 N ATOM 0 H LYS A 22 7.150 0.290 4.680 1.00 0.24 H new ATOM 0 HA LYS A 22 8.928 -0.981 6.654 1.00 0.27 H new ATOM 0 HB2 LYS A 22 6.837 -0.629 7.882 1.00 0.37 H new ATOM 0 HB3 LYS A 22 5.881 -1.180 6.520 1.00 0.37 H new ATOM 0 HG2 LYS A 22 6.898 -3.478 6.814 1.00 0.95 H new ATOM 0 HG3 LYS A 22 7.695 -2.893 8.261 1.00 0.95 H new ATOM 0 HD2 LYS A 22 5.102 -2.088 8.735 1.00 1.24 H new ATOM 0 HD3 LYS A 22 4.829 -3.550 7.807 1.00 1.24 H new ATOM 0 HE2 LYS A 22 4.998 -4.534 9.868 1.00 1.69 H new ATOM 0 HE3 LYS A 22 6.708 -4.509 9.487 1.00 1.69 H new ATOM 0 HZ1 LYS A 22 6.289 -3.643 11.693 1.00 2.44 H new ATOM 0 HZ2 LYS A 22 6.920 -2.418 10.700 1.00 2.44 H new ATOM 0 HZ3 LYS A 22 5.263 -2.442 11.069 1.00 2.44 H new ATOM 376 N PHE A 23 7.125 -2.187 4.166 1.00 0.25 N ATOM 377 CA PHE A 23 7.032 -3.241 3.151 1.00 0.25 C ATOM 378 C PHE A 23 7.939 -2.987 1.955 1.00 0.23 C ATOM 379 O PHE A 23 7.925 -1.905 1.374 1.00 0.30 O ATOM 380 CB PHE A 23 5.582 -3.360 2.692 1.00 0.36 C ATOM 381 CG PHE A 23 4.635 -3.458 3.855 1.00 0.34 C ATOM 382 CD1 PHE A 23 4.652 -4.580 4.660 1.00 1.22 C ATOM 383 CD2 PHE A 23 3.821 -2.393 4.215 1.00 1.25 C ATOM 384 CE1 PHE A 23 3.829 -4.673 5.761 1.00 1.21 C ATOM 385 CE2 PHE A 23 2.995 -2.483 5.318 1.00 1.27 C ATOM 386 CZ PHE A 23 2.996 -3.625 6.091 1.00 0.35 C ATOM 0 H PHE A 23 6.353 -1.521 4.139 1.00 0.25 H new ATOM 0 HA PHE A 23 7.368 -4.173 3.606 1.00 0.25 H new ATOM 0 HB2 PHE A 23 5.321 -2.494 2.083 1.00 0.36 H new ATOM 0 HB3 PHE A 23 5.472 -4.240 2.059 1.00 0.36 H new ATOM 0 HD1 PHE A 23 5.319 -5.395 4.423 1.00 1.22 H new ATOM 0 HD2 PHE A 23 3.834 -1.487 3.628 1.00 1.25 H new ATOM 0 HE1 PHE A 23 3.836 -5.568 6.366 1.00 1.21 H new ATOM 0 HE2 PHE A 23 2.347 -1.658 5.576 1.00 1.27 H new ATOM 0 HZ PHE A 23 2.347 -3.698 6.951 1.00 0.35 H new ATOM 396 N SER A 24 8.672 -4.024 1.558 1.00 0.22 N ATOM 397 CA SER A 24 9.620 -3.945 0.439 1.00 0.27 C ATOM 398 C SER A 24 9.077 -4.579 -0.845 1.00 0.26 C ATOM 399 O SER A 24 9.688 -4.446 -1.906 1.00 0.44 O ATOM 400 CB SER A 24 10.948 -4.614 0.838 1.00 0.37 C ATOM 401 OG SER A 24 12.014 -3.681 0.835 1.00 1.04 O ATOM 0 H SER A 24 8.629 -4.943 1.999 1.00 0.22 H new ATOM 0 HA SER A 24 9.781 -2.888 0.225 1.00 0.27 H new ATOM 0 HB2 SER A 24 10.852 -5.056 1.829 1.00 0.37 H new ATOM 0 HB3 SER A 24 11.171 -5.427 0.147 1.00 0.37 H new ATOM 0 HG SER A 24 11.999 -3.170 -0.001 1.00 1.04 H new ATOM 407 N SER A 25 7.951 -5.287 -0.758 1.00 0.21 N ATOM 408 CA SER A 25 7.372 -5.943 -1.930 1.00 0.22 C ATOM 409 C SER A 25 5.846 -5.987 -1.862 1.00 0.20 C ATOM 410 O SER A 25 5.244 -5.882 -0.784 1.00 0.24 O ATOM 411 CB SER A 25 7.945 -7.364 -2.083 1.00 0.31 C ATOM 412 OG SER A 25 7.655 -8.173 -0.954 1.00 0.43 O ATOM 0 H SER A 25 7.425 -5.420 0.106 1.00 0.21 H new ATOM 0 HA SER A 25 7.642 -5.353 -2.806 1.00 0.22 H new ATOM 0 HB2 SER A 25 7.532 -7.828 -2.979 1.00 0.31 H new ATOM 0 HB3 SER A 25 9.025 -7.308 -2.222 1.00 0.31 H new ATOM 0 HG SER A 25 8.032 -9.068 -1.087 1.00 0.43 H new ATOM 418 N GLN A 26 5.236 -6.150 -3.039 1.00 0.22 N ATOM 419 CA GLN A 26 3.782 -6.275 -3.184 1.00 0.23 C ATOM 420 C GLN A 26 3.254 -7.428 -2.326 1.00 0.27 C ATOM 421 O GLN A 26 2.441 -7.228 -1.428 1.00 0.44 O ATOM 422 CB GLN A 26 3.429 -6.526 -4.658 1.00 0.33 C ATOM 423 CG GLN A 26 4.320 -5.798 -5.664 1.00 0.48 C ATOM 424 CD GLN A 26 3.872 -6.012 -7.103 1.00 0.76 C ATOM 425 OE1 GLN A 26 3.439 -7.103 -7.466 1.00 1.53 O ATOM 426 NE2 GLN A 26 3.965 -4.975 -7.926 1.00 0.81 N ATOM 0 H GLN A 26 5.740 -6.199 -3.924 1.00 0.22 H new ATOM 0 HA GLN A 26 3.317 -5.348 -2.849 1.00 0.23 H new ATOM 0 HB2 GLN A 26 3.485 -7.597 -4.853 1.00 0.33 H new ATOM 0 HB3 GLN A 26 2.395 -6.225 -4.826 1.00 0.33 H new ATOM 0 HG2 GLN A 26 4.317 -4.731 -5.441 1.00 0.48 H new ATOM 0 HG3 GLN A 26 5.347 -6.144 -5.552 1.00 0.48 H new ATOM 0 HE21 GLN A 26 4.330 -4.085 -7.586 1.00 0.81 H new ATOM 0 HE22 GLN A 26 3.671 -5.068 -8.898 1.00 0.81 H new ATOM 435 N GLY A 27 3.827 -8.610 -2.557 1.00 0.23 N ATOM 436 CA GLY A 27 3.460 -9.827 -1.816 1.00 0.25 C ATOM 437 C GLY A 27 3.553 -9.700 -0.297 1.00 0.23 C ATOM 438 O GLY A 27 2.889 -10.443 0.429 1.00 0.30 O ATOM 0 H GLY A 27 4.554 -8.755 -3.257 1.00 0.23 H new ATOM 0 HA2 GLY A 27 2.440 -10.105 -2.082 1.00 0.25 H new ATOM 0 HA3 GLY A 27 4.107 -10.642 -2.139 1.00 0.25 H new ATOM 442 N GLU A 28 4.361 -8.755 0.193 1.00 0.22 N ATOM 443 CA GLU A 28 4.473 -8.504 1.632 1.00 0.25 C ATOM 444 C GLU A 28 3.247 -7.720 2.132 1.00 0.20 C ATOM 445 O GLU A 28 2.549 -8.162 3.053 1.00 0.24 O ATOM 446 CB GLU A 28 5.772 -7.746 1.953 1.00 0.34 C ATOM 447 CG GLU A 28 6.246 -7.934 3.391 1.00 0.96 C ATOM 448 CD GLU A 28 7.518 -7.173 3.710 1.00 1.05 C ATOM 449 OE1 GLU A 28 7.996 -6.413 2.845 1.00 1.59 O ATOM 450 OE2 GLU A 28 8.040 -7.340 4.827 1.00 1.62 O ATOM 0 H GLU A 28 4.946 -8.152 -0.385 1.00 0.22 H new ATOM 0 HA GLU A 28 4.506 -9.463 2.149 1.00 0.25 H new ATOM 0 HB2 GLU A 28 6.556 -8.080 1.274 1.00 0.34 H new ATOM 0 HB3 GLU A 28 5.619 -6.683 1.765 1.00 0.34 H new ATOM 0 HG2 GLU A 28 5.458 -7.611 4.071 1.00 0.96 H new ATOM 0 HG3 GLU A 28 6.410 -8.996 3.576 1.00 0.96 H new ATOM 457 N ILE A 29 2.946 -6.587 1.471 1.00 0.17 N ATOM 458 CA ILE A 29 1.771 -5.765 1.827 1.00 0.15 C ATOM 459 C ILE A 29 0.453 -6.520 1.540 1.00 0.14 C ATOM 460 O ILE A 29 -0.580 -6.235 2.155 1.00 0.16 O ATOM 461 CB ILE A 29 1.810 -4.339 1.165 1.00 0.16 C ATOM 462 CG1 ILE A 29 0.477 -3.906 0.540 1.00 0.15 C ATOM 463 CG2 ILE A 29 2.912 -4.229 0.118 1.00 0.23 C ATOM 464 CD1 ILE A 29 0.534 -2.507 -0.050 1.00 0.16 C ATOM 0 H ILE A 29 3.495 -6.221 0.693 1.00 0.17 H new ATOM 0 HA ILE A 29 1.812 -5.590 2.902 1.00 0.15 H new ATOM 0 HB ILE A 29 2.019 -3.660 1.992 1.00 0.16 H new ATOM 0 HG12 ILE A 29 0.199 -4.614 -0.241 1.00 0.15 H new ATOM 0 HG13 ILE A 29 -0.305 -3.945 1.298 1.00 0.15 H new ATOM 0 HG21 ILE A 29 2.904 -3.229 -0.315 1.00 0.23 H new ATOM 0 HG22 ILE A 29 3.879 -4.414 0.586 1.00 0.23 H new ATOM 0 HG23 ILE A 29 2.742 -4.965 -0.668 1.00 0.23 H new ATOM 0 HD11 ILE A 29 -0.436 -2.253 -0.478 1.00 0.16 H new ATOM 0 HD12 ILE A 29 0.783 -1.792 0.734 1.00 0.16 H new ATOM 0 HD13 ILE A 29 1.295 -2.472 -0.829 1.00 0.16 H new ATOM 476 N VAL A 30 0.527 -7.561 0.692 1.00 0.14 N ATOM 477 CA VAL A 30 -0.618 -8.450 0.430 1.00 0.16 C ATOM 478 C VAL A 30 -1.069 -9.126 1.736 1.00 0.17 C ATOM 479 O VAL A 30 -2.266 -9.207 2.025 1.00 0.24 O ATOM 480 CB VAL A 30 -0.260 -9.547 -0.623 1.00 0.18 C ATOM 481 CG1 VAL A 30 -1.243 -10.709 -0.586 1.00 0.29 C ATOM 482 CG2 VAL A 30 -0.191 -8.968 -2.030 1.00 0.23 C ATOM 0 H VAL A 30 1.371 -7.808 0.175 1.00 0.14 H new ATOM 0 HA VAL A 30 -1.427 -7.839 0.030 1.00 0.16 H new ATOM 0 HB VAL A 30 0.726 -9.926 -0.355 1.00 0.18 H new ATOM 0 HG11 VAL A 30 -0.959 -11.450 -1.333 1.00 0.29 H new ATOM 0 HG12 VAL A 30 -1.228 -11.167 0.403 1.00 0.29 H new ATOM 0 HG13 VAL A 30 -2.247 -10.343 -0.801 1.00 0.29 H new ATOM 0 HG21 VAL A 30 0.060 -9.759 -2.737 1.00 0.23 H new ATOM 0 HG22 VAL A 30 -1.157 -8.538 -2.294 1.00 0.23 H new ATOM 0 HG23 VAL A 30 0.573 -8.192 -2.067 1.00 0.23 H new ATOM 492 N ALA A 31 -0.093 -9.596 2.523 1.00 0.17 N ATOM 493 CA ALA A 31 -0.365 -10.234 3.814 1.00 0.21 C ATOM 494 C ALA A 31 -0.732 -9.197 4.881 1.00 0.21 C ATOM 495 O ALA A 31 -1.609 -9.438 5.708 1.00 0.26 O ATOM 496 CB ALA A 31 0.838 -11.059 4.264 1.00 0.25 C ATOM 0 H ALA A 31 0.897 -9.545 2.285 1.00 0.17 H new ATOM 0 HA ALA A 31 -1.219 -10.899 3.686 1.00 0.21 H new ATOM 0 HB1 ALA A 31 0.620 -11.526 5.224 1.00 0.25 H new ATOM 0 HB2 ALA A 31 1.047 -11.831 3.524 1.00 0.25 H new ATOM 0 HB3 ALA A 31 1.707 -10.409 4.366 1.00 0.25 H new ATOM 502 N ALA A 32 -0.075 -8.029 4.834 1.00 0.18 N ATOM 503 CA ALA A 32 -0.328 -6.942 5.794 1.00 0.20 C ATOM 504 C ALA A 32 -1.815 -6.560 5.860 1.00 0.18 C ATOM 505 O ALA A 32 -2.370 -6.390 6.945 1.00 0.24 O ATOM 506 CB ALA A 32 0.513 -5.723 5.439 1.00 0.21 C ATOM 0 H ALA A 32 0.639 -7.811 4.139 1.00 0.18 H new ATOM 0 HA ALA A 32 -0.043 -7.306 6.781 1.00 0.20 H new ATOM 0 HB1 ALA A 32 0.318 -4.925 6.156 1.00 0.21 H new ATOM 0 HB2 ALA A 32 1.570 -5.988 5.470 1.00 0.21 H new ATOM 0 HB3 ALA A 32 0.254 -5.382 4.437 1.00 0.21 H new ATOM 512 N LEU A 33 -2.468 -6.469 4.697 1.00 0.15 N ATOM 513 CA LEU A 33 -3.898 -6.141 4.638 1.00 0.15 C ATOM 514 C LEU A 33 -4.764 -7.317 5.146 1.00 0.17 C ATOM 515 O LEU A 33 -5.822 -7.109 5.745 1.00 0.21 O ATOM 516 CB LEU A 33 -4.306 -5.715 3.214 1.00 0.21 C ATOM 517 CG LEU A 33 -3.476 -4.558 2.629 1.00 0.29 C ATOM 518 CD1 LEU A 33 -3.509 -4.575 1.108 1.00 0.47 C ATOM 519 CD2 LEU A 33 -3.970 -3.215 3.158 1.00 0.37 C ATOM 0 H LEU A 33 -2.032 -6.617 3.787 1.00 0.15 H new ATOM 0 HA LEU A 33 -4.076 -5.295 5.302 1.00 0.15 H new ATOM 0 HB2 LEU A 33 -4.220 -6.577 2.552 1.00 0.21 H new ATOM 0 HB3 LEU A 33 -5.356 -5.423 3.223 1.00 0.21 H new ATOM 0 HG LEU A 33 -2.443 -4.695 2.948 1.00 0.29 H new ATOM 0 HD11 LEU A 33 -2.915 -3.747 0.722 1.00 0.47 H new ATOM 0 HD12 LEU A 33 -3.097 -5.517 0.746 1.00 0.47 H new ATOM 0 HD13 LEU A 33 -4.539 -4.473 0.765 1.00 0.47 H new ATOM 0 HD21 LEU A 33 -3.369 -2.412 2.731 1.00 0.37 H new ATOM 0 HD22 LEU A 33 -5.014 -3.075 2.877 1.00 0.37 H new ATOM 0 HD23 LEU A 33 -3.881 -3.197 4.244 1.00 0.37 H new ATOM 531 N GLN A 34 -4.282 -8.555 4.983 1.00 0.20 N ATOM 532 CA GLN A 34 -4.996 -9.728 5.511 1.00 0.26 C ATOM 533 C GLN A 34 -5.009 -9.700 7.050 1.00 0.29 C ATOM 534 O GLN A 34 -6.003 -10.068 7.679 1.00 0.38 O ATOM 535 CB GLN A 34 -4.377 -11.034 4.995 1.00 0.29 C ATOM 536 CG GLN A 34 -4.558 -11.236 3.495 1.00 0.33 C ATOM 537 CD GLN A 34 -3.693 -12.353 2.942 1.00 0.58 C ATOM 538 OE1 GLN A 34 -3.612 -13.432 3.525 1.00 1.12 O ATOM 539 NE2 GLN A 34 -3.048 -12.106 1.814 1.00 0.58 N ATOM 0 H GLN A 34 -3.412 -8.771 4.496 1.00 0.20 H new ATOM 0 HA GLN A 34 -6.025 -9.686 5.155 1.00 0.26 H new ATOM 0 HB2 GLN A 34 -3.313 -11.041 5.230 1.00 0.29 H new ATOM 0 HB3 GLN A 34 -4.826 -11.875 5.524 1.00 0.29 H new ATOM 0 HG2 GLN A 34 -5.605 -11.457 3.287 1.00 0.33 H new ATOM 0 HG3 GLN A 34 -4.319 -10.307 2.977 1.00 0.33 H new ATOM 0 HE21 GLN A 34 -3.142 -11.197 1.361 1.00 0.58 H new ATOM 0 HE22 GLN A 34 -2.457 -12.825 1.397 1.00 0.58 H new ATOM 548 N GLU A 35 -3.930 -9.166 7.634 1.00 0.28 N ATOM 549 CA GLU A 35 -3.822 -8.998 9.087 1.00 0.34 C ATOM 550 C GLU A 35 -4.695 -7.826 9.575 1.00 0.34 C ATOM 551 O GLU A 35 -5.280 -7.894 10.655 1.00 0.45 O ATOM 552 CB GLU A 35 -2.356 -8.757 9.487 1.00 0.37 C ATOM 553 CG GLU A 35 -1.437 -9.952 9.234 1.00 0.65 C ATOM 554 CD GLU A 35 -1.345 -10.888 10.421 1.00 1.20 C ATOM 555 OE1 GLU A 35 -2.392 -11.184 11.025 1.00 1.94 O ATOM 556 OE2 GLU A 35 -0.226 -11.321 10.753 1.00 1.78 O ATOM 0 H GLU A 35 -3.113 -8.841 7.117 1.00 0.28 H new ATOM 0 HA GLU A 35 -4.178 -9.914 9.559 1.00 0.34 H new ATOM 0 HB2 GLU A 35 -1.976 -7.897 8.935 1.00 0.37 H new ATOM 0 HB3 GLU A 35 -2.317 -8.499 10.545 1.00 0.37 H new ATOM 0 HG2 GLU A 35 -1.800 -10.506 8.368 1.00 0.65 H new ATOM 0 HG3 GLU A 35 -0.439 -9.590 8.985 1.00 0.65 H new ATOM 563 N GLN A 36 -4.788 -6.768 8.754 1.00 0.26 N ATOM 564 CA GLN A 36 -5.582 -5.571 9.071 1.00 0.28 C ATOM 565 C GLN A 36 -7.064 -5.906 9.292 1.00 0.30 C ATOM 566 O GLN A 36 -7.621 -5.623 10.356 1.00 0.39 O ATOM 567 CB GLN A 36 -5.450 -4.537 7.939 1.00 0.26 C ATOM 568 CG GLN A 36 -4.126 -3.777 7.934 1.00 0.31 C ATOM 569 CD GLN A 36 -4.314 -2.276 8.089 1.00 0.49 C ATOM 570 OE1 GLN A 36 -5.183 -1.676 7.457 1.00 1.42 O ATOM 571 NE2 GLN A 36 -3.534 -1.674 8.961 1.00 0.65 N ATOM 0 H GLN A 36 -4.315 -6.719 7.852 1.00 0.26 H new ATOM 0 HA GLN A 36 -5.191 -5.157 10.000 1.00 0.28 H new ATOM 0 HB2 GLN A 36 -5.567 -5.046 6.982 1.00 0.26 H new ATOM 0 HB3 GLN A 36 -6.267 -3.820 8.021 1.00 0.26 H new ATOM 0 HG2 GLN A 36 -3.496 -4.146 8.743 1.00 0.31 H new ATOM 0 HG3 GLN A 36 -3.598 -3.979 7.002 1.00 0.31 H new ATOM 0 HE21 GLN A 36 -2.825 -2.207 9.465 1.00 0.65 H new ATOM 0 HE22 GLN A 36 -3.638 -0.674 9.133 1.00 0.65 H new ATOM 580 N GLY A 37 -7.701 -6.475 8.270 1.00 0.28 N ATOM 581 CA GLY A 37 -9.114 -6.824 8.368 1.00 0.33 C ATOM 582 C GLY A 37 -9.753 -7.136 7.026 1.00 0.34 C ATOM 583 O GLY A 37 -10.971 -7.020 6.878 1.00 0.46 O ATOM 0 H GLY A 37 -7.266 -6.701 7.376 1.00 0.28 H new ATOM 0 HA2 GLY A 37 -9.222 -7.688 9.023 1.00 0.33 H new ATOM 0 HA3 GLY A 37 -9.653 -6.000 8.836 1.00 0.33 H new ATOM 587 N PHE A 38 -8.939 -7.544 6.048 1.00 0.30 N ATOM 588 CA PHE A 38 -9.428 -7.851 4.696 1.00 0.34 C ATOM 589 C PHE A 38 -9.223 -9.330 4.354 1.00 0.45 C ATOM 590 O PHE A 38 -8.472 -10.037 5.031 1.00 0.83 O ATOM 591 CB PHE A 38 -8.723 -6.945 3.674 1.00 0.31 C ATOM 592 CG PHE A 38 -8.821 -5.485 4.034 1.00 0.26 C ATOM 593 CD1 PHE A 38 -9.954 -4.755 3.727 1.00 1.24 C ATOM 594 CD2 PHE A 38 -7.805 -4.864 4.747 1.00 1.19 C ATOM 595 CE1 PHE A 38 -10.052 -3.424 4.090 1.00 1.26 C ATOM 596 CE2 PHE A 38 -7.899 -3.545 5.110 1.00 1.19 C ATOM 597 CZ PHE A 38 -9.019 -2.821 4.786 1.00 0.29 C ATOM 0 H PHE A 38 -7.934 -7.670 6.166 1.00 0.30 H new ATOM 0 HA PHE A 38 -10.500 -7.657 4.660 1.00 0.34 H new ATOM 0 HB2 PHE A 38 -7.673 -7.229 3.605 1.00 0.31 H new ATOM 0 HB3 PHE A 38 -9.162 -7.103 2.689 1.00 0.31 H new ATOM 0 HD1 PHE A 38 -10.769 -5.228 3.199 1.00 1.24 H new ATOM 0 HD2 PHE A 38 -6.926 -5.429 5.020 1.00 1.19 H new ATOM 0 HE1 PHE A 38 -10.933 -2.856 3.831 1.00 1.26 H new ATOM 0 HE2 PHE A 38 -7.091 -3.075 5.651 1.00 1.19 H new ATOM 0 HZ PHE A 38 -9.094 -1.783 5.074 1.00 0.29 H new ATOM 607 N ASP A 39 -9.934 -9.797 3.325 1.00 0.46 N ATOM 608 CA ASP A 39 -9.857 -11.176 2.875 1.00 0.58 C ATOM 609 C ASP A 39 -10.193 -11.249 1.387 1.00 0.69 C ATOM 610 O ASP A 39 -11.139 -10.613 0.912 1.00 1.55 O ATOM 611 CB ASP A 39 -10.798 -12.075 3.689 1.00 0.72 C ATOM 612 CG ASP A 39 -10.565 -13.559 3.459 1.00 1.53 C ATOM 613 OD1 ASP A 39 -9.462 -13.932 3.017 1.00 2.21 O ATOM 614 OD2 ASP A 39 -11.483 -14.356 3.732 1.00 2.24 O ATOM 0 H ASP A 39 -10.579 -9.222 2.783 1.00 0.46 H new ATOM 0 HA ASP A 39 -8.841 -11.538 3.029 1.00 0.58 H new ATOM 0 HB2 ASP A 39 -10.671 -11.855 4.749 1.00 0.72 H new ATOM 0 HB3 ASP A 39 -11.830 -11.833 3.434 1.00 0.72 H new ATOM 619 N ASN A 40 -9.396 -12.031 0.684 1.00 0.95 N ATOM 620 CA ASN A 40 -9.476 -12.210 -0.781 1.00 1.07 C ATOM 621 C ASN A 40 -8.572 -11.188 -1.479 1.00 0.91 C ATOM 622 O ASN A 40 -8.863 -10.728 -2.583 1.00 1.18 O ATOM 623 CB ASN A 40 -10.930 -12.119 -1.306 1.00 1.35 C ATOM 624 CG ASN A 40 -11.126 -12.799 -2.657 1.00 1.76 C ATOM 625 OD1 ASN A 40 -11.466 -12.148 -3.646 1.00 2.30 O ATOM 626 ND2 ASN A 40 -10.929 -14.110 -2.707 1.00 2.30 N ATOM 0 H ASN A 40 -8.651 -12.580 1.113 1.00 0.95 H new ATOM 0 HA ASN A 40 -9.126 -13.215 -1.015 1.00 1.07 H new ATOM 0 HB2 ASN A 40 -11.601 -12.573 -0.577 1.00 1.35 H new ATOM 0 HB3 ASN A 40 -11.214 -11.070 -1.390 1.00 1.35 H new ATOM 0 HD21 ASN A 40 -11.059 -14.612 -3.585 1.00 2.30 H new ATOM 0 HD22 ASN A 40 -10.648 -14.616 -1.867 1.00 2.30 H new ATOM 633 N ILE A 41 -7.474 -10.838 -0.806 1.00 0.58 N ATOM 634 CA ILE A 41 -6.496 -9.879 -1.310 1.00 0.44 C ATOM 635 C ILE A 41 -5.308 -10.631 -1.918 1.00 0.39 C ATOM 636 O ILE A 41 -4.727 -11.515 -1.276 1.00 0.62 O ATOM 637 CB ILE A 41 -6.036 -8.920 -0.165 1.00 0.40 C ATOM 638 CG1 ILE A 41 -6.996 -7.728 -0.031 1.00 0.60 C ATOM 639 CG2 ILE A 41 -4.605 -8.418 -0.359 1.00 0.39 C ATOM 640 CD1 ILE A 41 -8.458 -8.088 -0.167 1.00 1.68 C ATOM 0 H ILE A 41 -7.239 -11.217 0.111 1.00 0.58 H new ATOM 0 HA ILE A 41 -6.953 -9.268 -2.089 1.00 0.44 H new ATOM 0 HB ILE A 41 -6.056 -9.504 0.755 1.00 0.40 H new ATOM 0 HG12 ILE A 41 -6.839 -7.257 0.939 1.00 0.60 H new ATOM 0 HG13 ILE A 41 -6.744 -6.987 -0.790 1.00 0.60 H new ATOM 0 HG21 ILE A 41 -4.337 -7.756 0.464 1.00 0.39 H new ATOM 0 HG22 ILE A 41 -3.921 -9.267 -0.380 1.00 0.39 H new ATOM 0 HG23 ILE A 41 -4.535 -7.873 -1.300 1.00 0.39 H new ATOM 0 HD11 ILE A 41 -9.066 -7.189 -0.060 1.00 1.68 H new ATOM 0 HD12 ILE A 41 -8.634 -8.530 -1.148 1.00 1.68 H new ATOM 0 HD13 ILE A 41 -8.730 -8.805 0.608 1.00 1.68 H new ATOM 652 N ASN A 42 -4.966 -10.285 -3.161 1.00 0.33 N ATOM 653 CA ASN A 42 -3.880 -10.960 -3.895 1.00 0.31 C ATOM 654 C ASN A 42 -2.875 -9.973 -4.517 1.00 0.24 C ATOM 655 O ASN A 42 -2.961 -8.759 -4.316 1.00 0.25 O ATOM 656 CB ASN A 42 -4.471 -11.898 -4.971 1.00 0.40 C ATOM 657 CG ASN A 42 -5.193 -11.178 -6.112 1.00 0.48 C ATOM 658 OD1 ASN A 42 -5.404 -9.963 -6.075 1.00 0.66 O ATOM 659 ND2 ASN A 42 -5.589 -11.933 -7.125 1.00 0.91 N ATOM 0 H ASN A 42 -5.424 -9.540 -3.686 1.00 0.33 H new ATOM 0 HA ASN A 42 -3.319 -11.551 -3.171 1.00 0.31 H new ATOM 0 HB2 ASN A 42 -3.666 -12.502 -5.391 1.00 0.40 H new ATOM 0 HB3 ASN A 42 -5.169 -12.585 -4.493 1.00 0.40 H new ATOM 0 HD21 ASN A 42 -6.087 -11.513 -7.910 1.00 0.91 H new ATOM 0 HD22 ASN A 42 -5.396 -12.935 -7.120 1.00 0.91 H new ATOM 666 N GLN A 43 -1.925 -10.526 -5.282 1.00 0.24 N ATOM 667 CA GLN A 43 -0.850 -9.758 -5.927 1.00 0.26 C ATOM 668 C GLN A 43 -1.378 -8.701 -6.909 1.00 0.22 C ATOM 669 O GLN A 43 -1.012 -7.530 -6.813 1.00 0.24 O ATOM 670 CB GLN A 43 0.099 -10.719 -6.663 1.00 0.37 C ATOM 671 CG GLN A 43 1.539 -10.225 -6.738 1.00 0.56 C ATOM 672 CD GLN A 43 2.398 -10.728 -5.590 1.00 0.88 C ATOM 673 OE1 GLN A 43 2.133 -10.427 -4.430 1.00 1.66 O ATOM 674 NE2 GLN A 43 3.409 -11.523 -5.904 1.00 1.43 N ATOM 0 H GLN A 43 -1.880 -11.527 -5.473 1.00 0.24 H new ATOM 0 HA GLN A 43 -0.318 -9.225 -5.139 1.00 0.26 H new ATOM 0 HB2 GLN A 43 0.082 -11.686 -6.161 1.00 0.37 H new ATOM 0 HB3 GLN A 43 -0.274 -10.879 -7.675 1.00 0.37 H new ATOM 0 HG2 GLN A 43 1.979 -10.546 -7.682 1.00 0.56 H new ATOM 0 HG3 GLN A 43 1.544 -9.135 -6.738 1.00 0.56 H new ATOM 0 HE21 GLN A 43 3.596 -11.749 -6.881 1.00 1.43 H new ATOM 0 HE22 GLN A 43 4.001 -11.910 -5.169 1.00 1.43 H new ATOM 683 N SER A 44 -2.227 -9.123 -7.852 1.00 0.25 N ATOM 684 CA SER A 44 -2.792 -8.223 -8.869 1.00 0.29 C ATOM 685 C SER A 44 -3.534 -7.034 -8.237 1.00 0.28 C ATOM 686 O SER A 44 -3.433 -5.903 -8.708 1.00 0.34 O ATOM 687 CB SER A 44 -3.733 -9.007 -9.802 1.00 0.36 C ATOM 688 OG SER A 44 -3.351 -10.374 -9.909 1.00 0.83 O ATOM 0 H SER A 44 -2.541 -10.090 -7.934 1.00 0.25 H new ATOM 0 HA SER A 44 -1.963 -7.817 -9.449 1.00 0.29 H new ATOM 0 HB2 SER A 44 -4.754 -8.943 -9.426 1.00 0.36 H new ATOM 0 HB3 SER A 44 -3.728 -8.550 -10.791 1.00 0.36 H new ATOM 0 HG SER A 44 -3.971 -10.841 -10.507 1.00 0.83 H new ATOM 694 N LYS A 45 -4.238 -7.301 -7.137 1.00 0.27 N ATOM 695 CA LYS A 45 -4.956 -6.263 -6.384 1.00 0.30 C ATOM 696 C LYS A 45 -3.976 -5.228 -5.790 1.00 0.22 C ATOM 697 O LYS A 45 -4.336 -4.069 -5.573 1.00 0.26 O ATOM 698 CB LYS A 45 -5.791 -6.935 -5.271 1.00 0.39 C ATOM 699 CG LYS A 45 -6.271 -6.012 -4.157 1.00 0.64 C ATOM 700 CD LYS A 45 -5.235 -5.900 -3.030 1.00 1.44 C ATOM 701 CE LYS A 45 -5.320 -4.569 -2.286 1.00 1.92 C ATOM 702 NZ LYS A 45 -5.572 -3.423 -3.199 1.00 2.16 N ATOM 0 H LYS A 45 -4.329 -8.237 -6.741 1.00 0.27 H new ATOM 0 HA LYS A 45 -5.621 -5.726 -7.060 1.00 0.30 H new ATOM 0 HB2 LYS A 45 -6.661 -7.405 -5.729 1.00 0.39 H new ATOM 0 HB3 LYS A 45 -5.195 -7.732 -4.826 1.00 0.39 H new ATOM 0 HG2 LYS A 45 -6.473 -5.022 -4.566 1.00 0.64 H new ATOM 0 HG3 LYS A 45 -7.211 -6.388 -3.752 1.00 0.64 H new ATOM 0 HD2 LYS A 45 -5.382 -6.717 -2.324 1.00 1.44 H new ATOM 0 HD3 LYS A 45 -4.235 -6.016 -3.448 1.00 1.44 H new ATOM 0 HE2 LYS A 45 -6.117 -4.621 -1.544 1.00 1.92 H new ATOM 0 HE3 LYS A 45 -4.390 -4.400 -1.743 1.00 1.92 H new ATOM 0 HZ1 LYS A 45 -5.307 -2.536 -2.724 1.00 2.16 H new ATOM 0 HZ2 LYS A 45 -5.004 -3.536 -4.063 1.00 2.16 H new ATOM 0 HZ3 LYS A 45 -6.581 -3.394 -3.449 1.00 2.16 H new ATOM 716 N VAL A 46 -2.768 -5.685 -5.446 1.00 0.17 N ATOM 717 CA VAL A 46 -1.729 -4.828 -4.864 1.00 0.15 C ATOM 718 C VAL A 46 -0.982 -4.039 -5.951 1.00 0.15 C ATOM 719 O VAL A 46 -0.891 -2.812 -5.867 1.00 0.20 O ATOM 720 CB VAL A 46 -0.760 -5.666 -3.988 1.00 0.18 C ATOM 721 CG1 VAL A 46 0.515 -4.905 -3.648 1.00 0.23 C ATOM 722 CG2 VAL A 46 -1.463 -6.089 -2.703 1.00 0.22 C ATOM 0 H VAL A 46 -2.483 -6.657 -5.563 1.00 0.17 H new ATOM 0 HA VAL A 46 -2.211 -4.095 -4.217 1.00 0.15 H new ATOM 0 HB VAL A 46 -0.474 -6.544 -4.566 1.00 0.18 H new ATOM 0 HG11 VAL A 46 1.161 -5.533 -3.034 1.00 0.23 H new ATOM 0 HG12 VAL A 46 1.036 -4.639 -4.568 1.00 0.23 H new ATOM 0 HG13 VAL A 46 0.262 -3.998 -3.099 1.00 0.23 H new ATOM 0 HG21 VAL A 46 -0.779 -6.677 -2.091 1.00 0.22 H new ATOM 0 HG22 VAL A 46 -1.774 -5.203 -2.150 1.00 0.22 H new ATOM 0 HG23 VAL A 46 -2.339 -6.690 -2.948 1.00 0.22 H new ATOM 732 N SER A 47 -0.499 -4.732 -6.992 1.00 0.17 N ATOM 733 CA SER A 47 0.221 -4.085 -8.104 1.00 0.21 C ATOM 734 C SER A 47 -0.626 -2.987 -8.763 1.00 0.22 C ATOM 735 O SER A 47 -0.113 -1.916 -9.094 1.00 0.24 O ATOM 736 CB SER A 47 0.650 -5.126 -9.152 1.00 0.29 C ATOM 737 OG SER A 47 -0.401 -6.029 -9.451 1.00 1.26 O ATOM 0 H SER A 47 -0.593 -5.743 -7.089 1.00 0.17 H new ATOM 0 HA SER A 47 1.112 -3.616 -7.687 1.00 0.21 H new ATOM 0 HB2 SER A 47 0.964 -4.617 -10.064 1.00 0.29 H new ATOM 0 HB3 SER A 47 1.513 -5.680 -8.783 1.00 0.29 H new ATOM 0 HG SER A 47 -0.096 -6.676 -10.121 1.00 1.26 H new ATOM 743 N ARG A 48 -1.937 -3.235 -8.878 1.00 0.23 N ATOM 744 CA ARG A 48 -2.871 -2.253 -9.447 1.00 0.26 C ATOM 745 C ARG A 48 -2.947 -0.989 -8.580 1.00 0.20 C ATOM 746 O ARG A 48 -3.034 0.120 -9.104 1.00 0.22 O ATOM 747 CB ARG A 48 -4.278 -2.860 -9.603 1.00 0.32 C ATOM 748 CG ARG A 48 -4.466 -3.664 -10.886 1.00 0.41 C ATOM 749 CD ARG A 48 -5.940 -3.859 -11.213 1.00 1.03 C ATOM 750 NE ARG A 48 -6.671 -4.518 -10.124 1.00 1.58 N ATOM 751 CZ ARG A 48 -6.844 -5.842 -10.018 1.00 2.32 C ATOM 752 NH1 ARG A 48 -6.339 -6.665 -10.930 1.00 2.75 N ATOM 753 NH2 ARG A 48 -7.526 -6.343 -8.996 1.00 3.20 N ATOM 0 H ARG A 48 -2.376 -4.108 -8.585 1.00 0.23 H new ATOM 0 HA ARG A 48 -2.492 -1.977 -10.431 1.00 0.26 H new ATOM 0 HB2 ARG A 48 -4.481 -3.505 -8.748 1.00 0.32 H new ATOM 0 HB3 ARG A 48 -5.014 -2.057 -9.578 1.00 0.32 H new ATOM 0 HG2 ARG A 48 -3.974 -3.152 -11.713 1.00 0.41 H new ATOM 0 HG3 ARG A 48 -3.984 -4.636 -10.781 1.00 0.41 H new ATOM 0 HD2 ARG A 48 -6.395 -2.890 -11.419 1.00 1.03 H new ATOM 0 HD3 ARG A 48 -6.032 -4.454 -12.122 1.00 1.03 H new ATOM 0 HE ARG A 48 -7.075 -3.927 -9.398 1.00 1.58 H new ATOM 0 HH11 ARG A 48 -5.814 -6.290 -11.720 1.00 2.75 H new ATOM 0 HH12 ARG A 48 -6.476 -7.672 -10.840 1.00 2.75 H new ATOM 0 HH21 ARG A 48 -7.919 -5.720 -8.291 1.00 3.20 H new ATOM 0 HH22 ARG A 48 -7.657 -7.351 -8.916 1.00 3.20 H new ATOM 767 N MET A 49 -2.911 -1.165 -7.253 1.00 0.17 N ATOM 768 CA MET A 49 -2.961 -0.033 -6.319 1.00 0.16 C ATOM 769 C MET A 49 -1.628 0.729 -6.284 1.00 0.13 C ATOM 770 O MET A 49 -1.617 1.953 -6.151 1.00 0.14 O ATOM 771 CB MET A 49 -3.352 -0.501 -4.907 1.00 0.18 C ATOM 772 CG MET A 49 -4.858 -0.598 -4.694 1.00 0.27 C ATOM 773 SD MET A 49 -5.325 -0.507 -2.954 1.00 1.49 S ATOM 774 CE MET A 49 -7.020 0.065 -3.076 1.00 2.00 C ATOM 0 H MET A 49 -2.848 -2.078 -6.803 1.00 0.17 H new ATOM 0 HA MET A 49 -3.728 0.652 -6.680 1.00 0.16 H new ATOM 0 HB2 MET A 49 -2.903 -1.476 -4.719 1.00 0.18 H new ATOM 0 HB3 MET A 49 -2.933 0.190 -4.175 1.00 0.18 H new ATOM 0 HG2 MET A 49 -5.350 0.207 -5.240 1.00 0.27 H new ATOM 0 HG3 MET A 49 -5.220 -1.536 -5.114 1.00 0.27 H new ATOM 0 HE1 MET A 49 -7.402 0.288 -2.079 1.00 2.00 H new ATOM 0 HE2 MET A 49 -7.057 0.966 -3.688 1.00 2.00 H new ATOM 0 HE3 MET A 49 -7.634 -0.710 -3.535 1.00 2.00 H new ATOM 784 N LEU A 50 -0.507 0.009 -6.427 1.00 0.13 N ATOM 785 CA LEU A 50 0.823 0.641 -6.446 1.00 0.14 C ATOM 786 C LEU A 50 0.979 1.571 -7.659 1.00 0.17 C ATOM 787 O LEU A 50 1.488 2.685 -7.532 1.00 0.21 O ATOM 788 CB LEU A 50 1.941 -0.421 -6.427 1.00 0.18 C ATOM 789 CG LEU A 50 2.372 -0.884 -5.015 1.00 0.19 C ATOM 790 CD1 LEU A 50 2.180 -2.384 -4.830 1.00 0.33 C ATOM 791 CD2 LEU A 50 3.817 -0.504 -4.712 1.00 0.32 C ATOM 0 H LEU A 50 -0.492 -1.006 -6.531 1.00 0.13 H new ATOM 0 HA LEU A 50 0.913 1.246 -5.544 1.00 0.14 H new ATOM 0 HB2 LEU A 50 1.607 -1.291 -6.993 1.00 0.18 H new ATOM 0 HB3 LEU A 50 2.813 -0.020 -6.944 1.00 0.18 H new ATOM 0 HG LEU A 50 1.724 -0.364 -4.309 1.00 0.19 H new ATOM 0 HD11 LEU A 50 2.494 -2.670 -3.826 1.00 0.33 H new ATOM 0 HD12 LEU A 50 1.128 -2.636 -4.967 1.00 0.33 H new ATOM 0 HD13 LEU A 50 2.780 -2.921 -5.565 1.00 0.33 H new ATOM 0 HD21 LEU A 50 4.081 -0.847 -3.712 1.00 0.32 H new ATOM 0 HD22 LEU A 50 4.477 -0.972 -5.442 1.00 0.32 H new ATOM 0 HD23 LEU A 50 3.927 0.579 -4.765 1.00 0.32 H new ATOM 803 N THR A 51 0.487 1.132 -8.816 1.00 0.19 N ATOM 804 CA THR A 51 0.534 1.941 -10.038 1.00 0.23 C ATOM 805 C THR A 51 -0.583 3.005 -10.045 1.00 0.24 C ATOM 806 O THR A 51 -0.370 4.126 -10.505 1.00 0.32 O ATOM 807 CB THR A 51 0.445 1.033 -11.275 1.00 0.28 C ATOM 808 OG1 THR A 51 1.417 -0.003 -11.190 1.00 0.35 O ATOM 809 CG2 THR A 51 0.669 1.758 -12.588 1.00 0.34 C ATOM 0 H THR A 51 0.050 0.218 -8.936 1.00 0.19 H new ATOM 0 HA THR A 51 1.486 2.471 -10.066 1.00 0.23 H new ATOM 0 HB THR A 51 -0.573 0.643 -11.274 1.00 0.28 H new ATOM 0 HG1 THR A 51 1.097 -0.702 -10.582 1.00 0.35 H new ATOM 0 HG21 THR A 51 0.590 1.050 -13.413 1.00 0.34 H new ATOM 0 HG22 THR A 51 -0.084 2.538 -12.706 1.00 0.34 H new ATOM 0 HG23 THR A 51 1.662 2.209 -12.590 1.00 0.34 H new ATOM 817 N LYS A 52 -1.749 2.665 -9.474 1.00 0.20 N ATOM 818 CA LYS A 52 -2.889 3.592 -9.389 1.00 0.22 C ATOM 819 C LYS A 52 -2.584 4.774 -8.457 1.00 0.24 C ATOM 820 O LYS A 52 -2.838 5.932 -8.805 1.00 0.32 O ATOM 821 CB LYS A 52 -4.141 2.837 -8.898 1.00 0.22 C ATOM 822 CG LYS A 52 -5.381 3.708 -8.702 1.00 0.32 C ATOM 823 CD LYS A 52 -5.661 3.971 -7.222 1.00 0.46 C ATOM 824 CE LYS A 52 -7.095 4.431 -6.984 1.00 0.74 C ATOM 825 NZ LYS A 52 -7.511 5.490 -7.943 1.00 1.23 N ATOM 0 H LYS A 52 -1.928 1.749 -9.062 1.00 0.20 H new ATOM 0 HA LYS A 52 -3.074 3.994 -10.385 1.00 0.22 H new ATOM 0 HB2 LYS A 52 -4.377 2.050 -9.614 1.00 0.22 H new ATOM 0 HB3 LYS A 52 -3.905 2.348 -7.953 1.00 0.22 H new ATOM 0 HG2 LYS A 52 -5.244 4.657 -9.220 1.00 0.32 H new ATOM 0 HG3 LYS A 52 -6.244 3.219 -9.154 1.00 0.32 H new ATOM 0 HD2 LYS A 52 -5.472 3.062 -6.650 1.00 0.46 H new ATOM 0 HD3 LYS A 52 -4.971 4.729 -6.852 1.00 0.46 H new ATOM 0 HE2 LYS A 52 -7.768 3.578 -7.072 1.00 0.74 H new ATOM 0 HE3 LYS A 52 -7.190 4.808 -5.966 1.00 0.74 H new ATOM 0 HZ1 LYS A 52 -8.397 5.926 -7.616 1.00 1.23 H new ATOM 0 HZ2 LYS A 52 -6.769 6.216 -8.002 1.00 1.23 H new ATOM 0 HZ3 LYS A 52 -7.659 5.069 -8.882 1.00 1.23 H new ATOM 839 N PHE A 53 -2.048 4.479 -7.271 1.00 0.23 N ATOM 840 CA PHE A 53 -1.712 5.516 -6.289 1.00 0.27 C ATOM 841 C PHE A 53 -0.352 6.161 -6.590 1.00 0.31 C ATOM 842 O PHE A 53 -0.117 7.312 -6.225 1.00 0.49 O ATOM 843 CB PHE A 53 -1.722 4.930 -4.864 1.00 0.25 C ATOM 844 CG PHE A 53 -3.107 4.674 -4.328 1.00 0.27 C ATOM 845 CD1 PHE A 53 -4.049 5.689 -4.275 1.00 1.24 C ATOM 846 CD2 PHE A 53 -3.466 3.412 -3.885 1.00 1.13 C ATOM 847 CE1 PHE A 53 -5.322 5.447 -3.795 1.00 1.27 C ATOM 848 CE2 PHE A 53 -4.733 3.165 -3.404 1.00 1.13 C ATOM 849 CZ PHE A 53 -5.662 4.184 -3.359 1.00 0.37 C ATOM 0 H PHE A 53 -1.836 3.529 -6.965 1.00 0.23 H new ATOM 0 HA PHE A 53 -2.472 6.295 -6.358 1.00 0.27 H new ATOM 0 HB2 PHE A 53 -1.161 3.995 -4.860 1.00 0.25 H new ATOM 0 HB3 PHE A 53 -1.203 5.616 -4.194 1.00 0.25 H new ATOM 0 HD1 PHE A 53 -3.785 6.680 -4.613 1.00 1.24 H new ATOM 0 HD2 PHE A 53 -2.743 2.611 -3.917 1.00 1.13 H new ATOM 0 HE1 PHE A 53 -6.049 6.245 -3.761 1.00 1.27 H new ATOM 0 HE2 PHE A 53 -4.999 2.175 -3.063 1.00 1.13 H new ATOM 0 HZ PHE A 53 -6.656 3.992 -2.982 1.00 0.37 H new ATOM 859 N GLY A 54 0.537 5.419 -7.256 1.00 0.27 N ATOM 860 CA GLY A 54 1.860 5.935 -7.592 1.00 0.32 C ATOM 861 C GLY A 54 2.855 5.783 -6.453 1.00 0.28 C ATOM 862 O GLY A 54 3.320 6.774 -5.887 1.00 0.32 O ATOM 0 H GLY A 54 0.363 4.464 -7.570 1.00 0.27 H new ATOM 0 HA2 GLY A 54 2.237 5.412 -8.471 1.00 0.32 H new ATOM 0 HA3 GLY A 54 1.778 6.989 -7.859 1.00 0.32 H new ATOM 866 N ALA A 55 3.144 4.533 -6.088 1.00 0.25 N ATOM 867 CA ALA A 55 4.098 4.232 -5.015 1.00 0.24 C ATOM 868 C ALA A 55 5.540 4.328 -5.519 1.00 0.25 C ATOM 869 O ALA A 55 5.818 4.071 -6.694 1.00 0.43 O ATOM 870 CB ALA A 55 3.824 2.848 -4.439 1.00 0.30 C ATOM 0 H ALA A 55 2.730 3.708 -6.521 1.00 0.25 H new ATOM 0 HA ALA A 55 3.968 4.972 -4.226 1.00 0.24 H new ATOM 0 HB1 ALA A 55 4.539 2.637 -3.644 1.00 0.30 H new ATOM 0 HB2 ALA A 55 2.812 2.816 -4.035 1.00 0.30 H new ATOM 0 HB3 ALA A 55 3.925 2.100 -5.225 1.00 0.30 H new ATOM 876 N VAL A 56 6.449 4.703 -4.622 1.00 0.22 N ATOM 877 CA VAL A 56 7.867 4.852 -4.954 1.00 0.26 C ATOM 878 C VAL A 56 8.745 4.124 -3.933 1.00 0.26 C ATOM 879 O VAL A 56 8.457 4.132 -2.733 1.00 0.39 O ATOM 880 CB VAL A 56 8.276 6.347 -5.020 1.00 0.34 C ATOM 881 CG1 VAL A 56 7.374 7.105 -5.982 1.00 0.55 C ATOM 882 CG2 VAL A 56 8.243 7.002 -3.639 1.00 0.44 C ATOM 0 H VAL A 56 6.227 4.912 -3.649 1.00 0.22 H new ATOM 0 HA VAL A 56 8.019 4.406 -5.937 1.00 0.26 H new ATOM 0 HB VAL A 56 9.302 6.390 -5.386 1.00 0.34 H new ATOM 0 HG11 VAL A 56 7.676 8.152 -6.015 1.00 0.55 H new ATOM 0 HG12 VAL A 56 7.458 6.671 -6.978 1.00 0.55 H new ATOM 0 HG13 VAL A 56 6.340 7.036 -5.643 1.00 0.55 H new ATOM 0 HG21 VAL A 56 8.535 8.048 -3.726 1.00 0.44 H new ATOM 0 HG22 VAL A 56 7.234 6.940 -3.231 1.00 0.44 H new ATOM 0 HG23 VAL A 56 8.936 6.485 -2.975 1.00 0.44 H new ATOM 892 N ARG A 57 9.817 3.502 -4.416 1.00 0.39 N ATOM 893 CA ARG A 57 10.758 2.801 -3.547 1.00 0.41 C ATOM 894 C ARG A 57 11.748 3.806 -2.938 1.00 0.46 C ATOM 895 O ARG A 57 12.202 4.729 -3.625 1.00 0.58 O ATOM 896 CB ARG A 57 11.496 1.705 -4.334 1.00 0.48 C ATOM 897 CG ARG A 57 10.568 0.657 -4.945 1.00 0.65 C ATOM 898 CD ARG A 57 11.289 -0.238 -5.951 1.00 0.87 C ATOM 899 NE ARG A 57 12.549 -0.776 -5.418 1.00 0.83 N ATOM 900 CZ ARG A 57 12.836 -2.079 -5.282 1.00 1.10 C ATOM 901 NH1 ARG A 57 11.952 -3.008 -5.628 1.00 1.87 N ATOM 902 NH2 ARG A 57 14.015 -2.442 -4.794 1.00 1.34 N ATOM 0 H ARG A 57 10.056 3.469 -5.407 1.00 0.39 H new ATOM 0 HA ARG A 57 10.211 2.320 -2.736 1.00 0.41 H new ATOM 0 HB2 ARG A 57 12.078 2.171 -5.130 1.00 0.48 H new ATOM 0 HB3 ARG A 57 12.204 1.208 -3.671 1.00 0.48 H new ATOM 0 HG2 ARG A 57 10.146 0.041 -4.151 1.00 0.65 H new ATOM 0 HG3 ARG A 57 9.734 1.156 -5.438 1.00 0.65 H new ATOM 0 HD2 ARG A 57 10.635 -1.063 -6.234 1.00 0.87 H new ATOM 0 HD3 ARG A 57 11.494 0.331 -6.858 1.00 0.87 H new ATOM 0 HE ARG A 57 13.261 -0.105 -5.129 1.00 0.83 H new ATOM 0 HH11 ARG A 57 11.044 -2.733 -6.002 1.00 1.87 H new ATOM 0 HH12 ARG A 57 12.182 -3.996 -5.520 1.00 1.87 H new ATOM 0 HH21 ARG A 57 14.696 -1.732 -4.525 1.00 1.34 H new ATOM 0 HH22 ARG A 57 14.240 -3.431 -4.688 1.00 1.34 H new ATOM 916 N THR A 58 12.018 3.679 -1.639 1.00 0.44 N ATOM 917 CA THR A 58 12.896 4.626 -0.941 1.00 0.54 C ATOM 918 C THR A 58 13.642 3.948 0.212 1.00 0.50 C ATOM 919 O THR A 58 13.318 2.826 0.607 1.00 0.44 O ATOM 920 CB THR A 58 12.056 5.821 -0.427 1.00 0.69 C ATOM 921 OG1 THR A 58 12.884 6.921 -0.084 1.00 1.32 O ATOM 922 CG2 THR A 58 11.187 5.495 0.777 1.00 1.17 C ATOM 0 H THR A 58 11.645 2.935 -1.049 1.00 0.44 H new ATOM 0 HA THR A 58 13.648 4.990 -1.642 1.00 0.54 H new ATOM 0 HB THR A 58 11.398 6.071 -1.259 1.00 0.69 H new ATOM 0 HG1 THR A 58 12.328 7.662 0.236 1.00 1.32 H new ATOM 0 HG21 THR A 58 10.631 6.384 1.076 1.00 1.17 H new ATOM 0 HG22 THR A 58 10.488 4.700 0.517 1.00 1.17 H new ATOM 0 HG23 THR A 58 11.818 5.167 1.603 1.00 1.17 H new ATOM 930 N ARG A 59 14.655 4.640 0.746 1.00 0.59 N ATOM 931 CA ARG A 59 15.437 4.119 1.870 1.00 0.63 C ATOM 932 C ARG A 59 14.645 4.244 3.178 1.00 0.69 C ATOM 933 O ARG A 59 14.120 5.310 3.511 1.00 0.83 O ATOM 934 CB ARG A 59 16.807 4.832 1.973 1.00 0.78 C ATOM 935 CG ARG A 59 17.358 4.971 3.392 1.00 1.38 C ATOM 936 CD ARG A 59 18.875 5.123 3.405 1.00 1.32 C ATOM 937 NE ARG A 59 19.325 6.325 2.691 1.00 1.45 N ATOM 938 CZ ARG A 59 20.007 6.323 1.539 1.00 1.72 C ATOM 939 NH1 ARG A 59 20.318 5.180 0.939 1.00 2.35 N ATOM 940 NH2 ARG A 59 20.370 7.473 0.987 1.00 2.08 N ATOM 0 H ARG A 59 14.951 5.559 0.418 1.00 0.59 H new ATOM 0 HA ARG A 59 15.631 3.061 1.691 1.00 0.63 H new ATOM 0 HB2 ARG A 59 17.531 4.284 1.370 1.00 0.78 H new ATOM 0 HB3 ARG A 59 16.716 5.826 1.536 1.00 0.78 H new ATOM 0 HG2 ARG A 59 16.903 5.836 3.874 1.00 1.38 H new ATOM 0 HG3 ARG A 59 17.077 4.096 3.977 1.00 1.38 H new ATOM 0 HD2 ARG A 59 19.224 5.165 4.437 1.00 1.32 H new ATOM 0 HD3 ARG A 59 19.329 4.243 2.950 1.00 1.32 H new ATOM 0 HE ARG A 59 19.101 7.230 3.104 1.00 1.45 H new ATOM 0 HH11 ARG A 59 20.037 4.292 1.356 1.00 2.35 H new ATOM 0 HH12 ARG A 59 20.838 5.190 0.061 1.00 2.35 H new ATOM 0 HH21 ARG A 59 20.129 8.355 1.440 1.00 2.08 H new ATOM 0 HH22 ARG A 59 20.890 7.476 0.109 1.00 2.08 H new ATOM 954 N ASN A 60 14.599 3.136 3.913 1.00 0.68 N ATOM 955 CA ASN A 60 13.902 3.041 5.199 1.00 0.81 C ATOM 956 C ASN A 60 14.744 3.673 6.320 1.00 0.95 C ATOM 957 O ASN A 60 15.771 4.303 6.059 1.00 1.04 O ATOM 958 CB ASN A 60 13.639 1.551 5.485 1.00 0.82 C ATOM 959 CG ASN A 60 12.610 1.268 6.565 1.00 0.78 C ATOM 960 OD1 ASN A 60 11.927 2.168 7.053 1.00 1.00 O ATOM 961 ND2 ASN A 60 12.520 0.005 6.959 1.00 0.83 N ATOM 0 H ASN A 60 15.050 2.266 3.631 1.00 0.68 H new ATOM 0 HA ASN A 60 12.959 3.585 5.158 1.00 0.81 H new ATOM 0 HB2 ASN A 60 13.312 1.073 4.561 1.00 0.82 H new ATOM 0 HB3 ASN A 60 14.580 1.082 5.771 1.00 0.82 H new ATOM 0 HD21 ASN A 60 11.864 -0.254 7.696 1.00 0.83 H new ATOM 0 HD22 ASN A 60 13.107 -0.708 6.525 1.00 0.83 H new ATOM 968 N ALA A 61 14.345 3.449 7.570 1.00 1.04 N ATOM 969 CA ALA A 61 15.089 3.957 8.728 1.00 1.20 C ATOM 970 C ALA A 61 16.434 3.227 8.898 1.00 1.20 C ATOM 971 O ALA A 61 17.335 3.727 9.572 1.00 1.38 O ATOM 972 CB ALA A 61 14.247 3.826 9.990 1.00 1.32 C ATOM 0 H ALA A 61 13.508 2.918 7.811 1.00 1.04 H new ATOM 0 HA ALA A 61 15.306 5.011 8.554 1.00 1.20 H new ATOM 0 HB1 ALA A 61 14.809 4.206 10.843 1.00 1.32 H new ATOM 0 HB2 ALA A 61 13.328 4.401 9.876 1.00 1.32 H new ATOM 0 HB3 ALA A 61 14.001 2.777 10.156 1.00 1.32 H new ATOM 978 N LYS A 62 16.542 2.033 8.297 1.00 1.07 N ATOM 979 CA LYS A 62 17.769 1.228 8.345 1.00 1.12 C ATOM 980 C LYS A 62 18.219 0.814 6.931 1.00 1.01 C ATOM 981 O LYS A 62 18.526 -0.353 6.681 1.00 1.02 O ATOM 982 CB LYS A 62 17.562 -0.011 9.231 1.00 1.21 C ATOM 983 CG LYS A 62 17.476 0.308 10.723 1.00 1.40 C ATOM 984 CD LYS A 62 18.860 0.507 11.339 1.00 2.00 C ATOM 985 CE LYS A 62 18.982 1.851 12.051 1.00 2.34 C ATOM 986 NZ LYS A 62 17.940 2.045 13.096 1.00 2.62 N ATOM 0 H LYS A 62 15.785 1.601 7.767 1.00 1.07 H new ATOM 0 HA LYS A 62 18.558 1.841 8.780 1.00 1.12 H new ATOM 0 HB2 LYS A 62 16.647 -0.518 8.924 1.00 1.21 H new ATOM 0 HB3 LYS A 62 18.384 -0.707 9.064 1.00 1.21 H new ATOM 0 HG2 LYS A 62 16.880 1.209 10.869 1.00 1.40 H new ATOM 0 HG3 LYS A 62 16.961 -0.502 11.239 1.00 1.40 H new ATOM 0 HD2 LYS A 62 19.061 -0.297 12.047 1.00 2.00 H new ATOM 0 HD3 LYS A 62 19.617 0.441 10.558 1.00 2.00 H new ATOM 0 HE2 LYS A 62 19.968 1.927 12.509 1.00 2.34 H new ATOM 0 HE3 LYS A 62 18.909 2.654 11.317 1.00 2.34 H new ATOM 0 HZ1 LYS A 62 18.278 2.731 13.800 1.00 2.62 H new ATOM 0 HZ2 LYS A 62 17.069 2.403 12.655 1.00 2.62 H new ATOM 0 HZ3 LYS A 62 17.744 1.137 13.564 1.00 2.62 H new ATOM 1000 N MET A 63 18.241 1.784 6.009 1.00 0.97 N ATOM 1001 CA MET A 63 18.753 1.594 4.637 1.00 0.94 C ATOM 1002 C MET A 63 17.997 0.548 3.789 1.00 0.80 C ATOM 1003 O MET A 63 18.474 0.188 2.712 1.00 0.86 O ATOM 1004 CB MET A 63 20.251 1.226 4.683 1.00 1.12 C ATOM 1005 CG MET A 63 21.049 2.013 5.708 1.00 1.30 C ATOM 1006 SD MET A 63 22.818 2.028 5.354 1.00 2.18 S ATOM 1007 CE MET A 63 23.214 0.284 5.533 1.00 3.12 C ATOM 0 H MET A 63 17.903 2.729 6.190 1.00 0.97 H new ATOM 0 HA MET A 63 18.590 2.550 4.139 1.00 0.94 H new ATOM 0 HB2 MET A 63 20.347 0.162 4.902 1.00 1.12 H new ATOM 0 HB3 MET A 63 20.685 1.389 3.697 1.00 1.12 H new ATOM 0 HG2 MET A 63 20.681 3.038 5.739 1.00 1.30 H new ATOM 0 HG3 MET A 63 20.884 1.585 6.697 1.00 1.30 H new ATOM 0 HE1 MET A 63 24.288 0.141 5.415 1.00 3.12 H new ATOM 0 HE2 MET A 63 22.909 -0.059 6.522 1.00 3.12 H new ATOM 0 HE3 MET A 63 22.685 -0.289 4.771 1.00 3.12 H new ATOM 1017 N GLU A 64 16.816 0.087 4.229 1.00 0.73 N ATOM 1018 CA GLU A 64 16.045 -0.895 3.445 1.00 0.64 C ATOM 1019 C GLU A 64 15.299 -0.200 2.297 1.00 0.52 C ATOM 1020 O GLU A 64 14.646 0.819 2.511 1.00 0.49 O ATOM 1021 CB GLU A 64 15.041 -1.647 4.336 1.00 0.70 C ATOM 1022 CG GLU A 64 15.691 -2.539 5.398 1.00 0.88 C ATOM 1023 CD GLU A 64 15.254 -3.994 5.320 1.00 1.35 C ATOM 1024 OE1 GLU A 64 14.081 -4.251 4.987 1.00 1.79 O ATOM 1025 OE2 GLU A 64 16.084 -4.878 5.604 1.00 2.03 O ATOM 0 H GLU A 64 16.379 0.370 5.106 1.00 0.73 H new ATOM 0 HA GLU A 64 16.749 -1.616 3.029 1.00 0.64 H new ATOM 0 HB2 GLU A 64 14.397 -0.921 4.832 1.00 0.70 H new ATOM 0 HB3 GLU A 64 14.400 -2.262 3.704 1.00 0.70 H new ATOM 0 HG2 GLU A 64 16.774 -2.487 5.291 1.00 0.88 H new ATOM 0 HG3 GLU A 64 15.450 -2.148 6.386 1.00 0.88 H new ATOM 1032 N MET A 65 15.427 -0.738 1.084 1.00 0.52 N ATOM 1033 CA MET A 65 14.755 -0.180 -0.099 1.00 0.48 C ATOM 1034 C MET A 65 13.283 -0.611 -0.125 1.00 0.43 C ATOM 1035 O MET A 65 12.909 -1.526 -0.864 1.00 0.62 O ATOM 1036 CB MET A 65 15.474 -0.643 -1.379 1.00 0.58 C ATOM 1037 CG MET A 65 16.908 -0.137 -1.509 1.00 0.71 C ATOM 1038 SD MET A 65 17.023 1.411 -2.436 1.00 1.38 S ATOM 1039 CE MET A 65 16.923 2.623 -1.123 1.00 1.18 C ATOM 0 H MET A 65 15.992 -1.564 0.890 1.00 0.52 H new ATOM 0 HA MET A 65 14.795 0.908 -0.049 1.00 0.48 H new ATOM 0 HB2 MET A 65 15.481 -1.733 -1.404 1.00 0.58 H new ATOM 0 HB3 MET A 65 14.903 -0.308 -2.245 1.00 0.58 H new ATOM 0 HG2 MET A 65 17.329 0.008 -0.514 1.00 0.71 H new ATOM 0 HG3 MET A 65 17.513 -0.897 -2.003 1.00 0.71 H new ATOM 0 HE1 MET A 65 16.077 3.286 -1.303 1.00 1.18 H new ATOM 0 HE2 MET A 65 16.789 2.115 -0.168 1.00 1.18 H new ATOM 0 HE3 MET A 65 17.843 3.208 -1.097 1.00 1.18 H new ATOM 1049 N VAL A 66 12.465 0.024 0.725 1.00 0.32 N ATOM 1050 CA VAL A 66 11.045 -0.324 0.860 1.00 0.28 C ATOM 1051 C VAL A 66 10.133 0.594 0.043 1.00 0.25 C ATOM 1052 O VAL A 66 10.560 1.620 -0.486 1.00 0.30 O ATOM 1053 CB VAL A 66 10.585 -0.301 2.348 1.00 0.29 C ATOM 1054 CG1 VAL A 66 11.291 -1.388 3.149 1.00 0.32 C ATOM 1055 CG2 VAL A 66 10.820 1.064 2.985 1.00 0.31 C ATOM 0 H VAL A 66 12.765 0.786 1.333 1.00 0.32 H new ATOM 0 HA VAL A 66 10.955 -1.337 0.468 1.00 0.28 H new ATOM 0 HB VAL A 66 9.513 -0.497 2.362 1.00 0.29 H new ATOM 0 HG11 VAL A 66 10.954 -1.353 4.185 1.00 0.32 H new ATOM 0 HG12 VAL A 66 11.056 -2.364 2.724 1.00 0.32 H new ATOM 0 HG13 VAL A 66 12.368 -1.226 3.112 1.00 0.32 H new ATOM 0 HG21 VAL A 66 10.487 1.043 4.023 1.00 0.31 H new ATOM 0 HG22 VAL A 66 11.883 1.304 2.949 1.00 0.31 H new ATOM 0 HG23 VAL A 66 10.258 1.822 2.439 1.00 0.31 H new ATOM 1065 N TYR A 67 8.862 0.207 -0.028 1.00 0.23 N ATOM 1066 CA TYR A 67 7.831 0.969 -0.730 1.00 0.22 C ATOM 1067 C TYR A 67 7.279 2.092 0.152 1.00 0.23 C ATOM 1068 O TYR A 67 7.012 1.889 1.340 1.00 0.36 O ATOM 1069 CB TYR A 67 6.665 0.049 -1.146 1.00 0.22 C ATOM 1070 CG TYR A 67 6.850 -0.687 -2.453 1.00 0.20 C ATOM 1071 CD1 TYR A 67 7.325 -0.036 -3.586 1.00 1.15 C ATOM 1072 CD2 TYR A 67 6.470 -2.018 -2.576 1.00 1.16 C ATOM 1073 CE1 TYR A 67 7.463 -0.702 -4.785 1.00 1.19 C ATOM 1074 CE2 TYR A 67 6.604 -2.695 -3.771 1.00 1.13 C ATOM 1075 CZ TYR A 67 7.104 -2.032 -4.873 1.00 0.26 C ATOM 1076 OH TYR A 67 7.234 -2.696 -6.069 1.00 0.32 O ATOM 0 H TYR A 67 8.515 -0.650 0.403 1.00 0.23 H new ATOM 0 HA TYR A 67 8.294 1.402 -1.617 1.00 0.22 H new ATOM 0 HB2 TYR A 67 6.505 -0.685 -0.356 1.00 0.22 H new ATOM 0 HB3 TYR A 67 5.758 0.649 -1.213 1.00 0.22 H new ATOM 0 HD1 TYR A 67 7.590 1.009 -3.526 1.00 1.15 H new ATOM 0 HD2 TYR A 67 6.062 -2.533 -1.719 1.00 1.16 H new ATOM 0 HE1 TYR A 67 7.850 -0.186 -5.651 1.00 1.19 H new ATOM 0 HE2 TYR A 67 6.320 -3.735 -3.843 1.00 1.13 H new ATOM 0 HH TYR A 67 6.939 -3.624 -5.961 1.00 0.32 H new ATOM 1086 N CYS A 68 7.049 3.246 -0.463 1.00 0.17 N ATOM 1087 CA CYS A 68 6.454 4.405 0.204 1.00 0.17 C ATOM 1088 C CYS A 68 5.573 5.165 -0.786 1.00 0.20 C ATOM 1089 O CYS A 68 5.502 4.817 -1.969 1.00 0.27 O ATOM 1090 CB CYS A 68 7.546 5.329 0.774 1.00 0.16 C ATOM 1091 SG CYS A 68 6.948 6.595 1.924 1.00 1.61 S ATOM 0 H CYS A 68 7.271 3.408 -1.445 1.00 0.17 H new ATOM 0 HA CYS A 68 5.842 4.058 1.037 1.00 0.17 H new ATOM 0 HB2 CYS A 68 8.290 4.717 1.284 1.00 0.16 H new ATOM 0 HB3 CYS A 68 8.054 5.822 -0.055 1.00 0.16 H new ATOM 0 HG CYS A 68 7.950 7.311 2.341 1.00 1.61 H new ATOM 1097 N LEU A 69 4.887 6.182 -0.291 1.00 0.21 N ATOM 1098 CA LEU A 69 3.982 6.983 -1.111 1.00 0.25 C ATOM 1099 C LEU A 69 4.373 8.462 -1.080 1.00 0.30 C ATOM 1100 O LEU A 69 4.682 8.993 -0.010 1.00 0.41 O ATOM 1101 CB LEU A 69 2.539 6.815 -0.607 1.00 0.36 C ATOM 1102 CG LEU A 69 1.460 6.844 -1.688 1.00 0.48 C ATOM 1103 CD1 LEU A 69 1.740 5.795 -2.758 1.00 0.61 C ATOM 1104 CD2 LEU A 69 0.093 6.623 -1.065 1.00 0.94 C ATOM 0 H LEU A 69 4.938 6.477 0.684 1.00 0.21 H new ATOM 0 HA LEU A 69 4.054 6.633 -2.141 1.00 0.25 H new ATOM 0 HB2 LEU A 69 2.467 5.869 -0.071 1.00 0.36 H new ATOM 0 HB3 LEU A 69 2.329 7.606 0.113 1.00 0.36 H new ATOM 0 HG LEU A 69 1.472 7.824 -2.166 1.00 0.48 H new ATOM 0 HD11 LEU A 69 0.959 5.833 -3.518 1.00 0.61 H new ATOM 0 HD12 LEU A 69 2.707 5.996 -3.220 1.00 0.61 H new ATOM 0 HD13 LEU A 69 1.755 4.805 -2.302 1.00 0.61 H new ATOM 0 HD21 LEU A 69 -0.670 6.645 -1.844 1.00 0.94 H new ATOM 0 HD22 LEU A 69 0.073 5.654 -0.565 1.00 0.94 H new ATOM 0 HD23 LEU A 69 -0.107 7.410 -0.338 1.00 0.94 H new ATOM 1116 N PRO A 70 4.287 9.173 -2.237 1.00 0.37 N ATOM 1117 CA PRO A 70 4.572 10.622 -2.316 1.00 0.51 C ATOM 1118 C PRO A 70 3.604 11.463 -1.462 1.00 0.71 C ATOM 1119 O PRO A 70 2.926 10.950 -0.563 1.00 1.00 O ATOM 1120 CB PRO A 70 4.384 10.950 -3.812 1.00 0.70 C ATOM 1121 CG PRO A 70 4.496 9.639 -4.511 1.00 0.64 C ATOM 1122 CD PRO A 70 3.928 8.625 -3.562 1.00 0.41 C ATOM 0 HA PRO A 70 5.566 10.855 -1.935 1.00 0.51 H new ATOM 0 HB2 PRO A 70 3.415 11.414 -3.996 1.00 0.70 H new ATOM 0 HB3 PRO A 70 5.143 11.650 -4.161 1.00 0.70 H new ATOM 0 HG2 PRO A 70 3.944 9.648 -5.451 1.00 0.64 H new ATOM 0 HG3 PRO A 70 5.534 9.411 -4.753 1.00 0.64 H new ATOM 0 HD2 PRO A 70 2.849 8.523 -3.678 1.00 0.41 H new ATOM 0 HD3 PRO A 70 4.360 7.637 -3.721 1.00 0.41 H new