USER MOD reduce.3.24.130724 H: found=0, std=0, add=509, rem=0, adj=14 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+ 169:sc= 0 (180deg=-0.146) USER MOD Single : A 15 LYS NZ :NH3+ 152:sc= -0.297 (180deg=-1.01) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 179:sc= 0.925 (180deg=0.864) USER MOD Single : A 24 SER OG : rot 108:sc= 1.3 USER MOD Single : A 25 SER OG : rot 180:sc=-0.00855 USER MOD Single : A 26 GLN : amide:sc= 0.898 K(o=0.9,f=-5.4!) USER MOD Single : A 34 GLN : amide:sc= -0.529 K(o=-0.53,f=0) USER MOD Single : A 36 GLN : amide:sc= -0.262 K(o=-0.26,f=-0.94) USER MOD Single : A 40 ASN : amide:sc= -0.228 X(o=-0.23,f=-0.012) USER MOD Single : A 42 ASN : amide:sc= 0.492 K(o=0.49,f=-5.7!) USER MOD Single : A 43 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 SER OG : rot -77:sc= 0.735 USER MOD Single : A 49 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 51 THR OG1 : rot 77:sc= 0.873 USER MOD Single : A 52 LYS NZ :NH3+ 154:sc= -0.105 (180deg=-0.53) USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 ASN : amide:sc= 0.476 K(o=0.48,f=-7.6!) USER MOD Single : A 62 LYS NZ :NH3+ 160:sc= -0.0768 (180deg=-0.368) USER MOD Single : A 63 MET CE :methyl -162:sc= -0.0725 (180deg=-0.486) USER MOD Single : A 65 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 67 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 CYS SG : rot 58:sc= -1.45 USER MOD ----------------------------------------------------------------- ATOM 130 N GLU A 9 -11.637 1.703 3.032 1.00 0.41 N ATOM 131 CA GLU A 9 -10.848 1.303 4.196 1.00 0.38 C ATOM 132 C GLU A 9 -9.623 0.518 3.735 1.00 0.34 C ATOM 133 O GLU A 9 -8.524 0.703 4.256 1.00 0.43 O ATOM 134 CB GLU A 9 -11.707 0.471 5.161 1.00 0.42 C ATOM 135 CG GLU A 9 -12.908 1.239 5.716 1.00 0.62 C ATOM 136 CD GLU A 9 -13.947 0.344 6.363 1.00 1.46 C ATOM 137 OE1 GLU A 9 -13.556 -0.668 6.978 1.00 2.19 O ATOM 138 OE2 GLU A 9 -15.149 0.662 6.278 1.00 2.23 O ATOM 0 HA GLU A 9 -10.512 2.192 4.730 1.00 0.38 H new ATOM 0 HB2 GLU A 9 -12.062 -0.421 4.644 1.00 0.42 H new ATOM 0 HB3 GLU A 9 -11.086 0.133 5.990 1.00 0.42 H new ATOM 0 HG2 GLU A 9 -12.558 1.966 6.449 1.00 0.62 H new ATOM 0 HG3 GLU A 9 -13.376 1.801 4.908 1.00 0.62 H new ATOM 145 N LEU A 10 -9.820 -0.304 2.698 1.00 0.28 N ATOM 146 CA LEU A 10 -8.731 -1.043 2.053 1.00 0.29 C ATOM 147 C LEU A 10 -7.780 -0.059 1.368 1.00 0.26 C ATOM 148 O LEU A 10 -6.564 -0.237 1.397 1.00 0.30 O ATOM 149 CB LEU A 10 -9.304 -2.054 1.041 1.00 0.35 C ATOM 150 CG LEU A 10 -8.306 -2.649 0.027 1.00 0.35 C ATOM 151 CD1 LEU A 10 -7.223 -3.461 0.733 1.00 0.60 C ATOM 152 CD2 LEU A 10 -9.038 -3.503 -1.002 1.00 1.01 C ATOM 0 H LEU A 10 -10.736 -0.475 2.284 1.00 0.28 H new ATOM 0 HA LEU A 10 -8.172 -1.599 2.805 1.00 0.29 H new ATOM 0 HB2 LEU A 10 -9.757 -2.875 1.597 1.00 0.35 H new ATOM 0 HB3 LEU A 10 -10.105 -1.565 0.486 1.00 0.35 H new ATOM 0 HG LEU A 10 -7.818 -1.824 -0.493 1.00 0.35 H new ATOM 0 HD11 LEU A 10 -6.534 -3.868 -0.006 1.00 0.60 H new ATOM 0 HD12 LEU A 10 -6.677 -2.817 1.422 1.00 0.60 H new ATOM 0 HD13 LEU A 10 -7.684 -4.278 1.288 1.00 0.60 H new ATOM 0 HD21 LEU A 10 -8.319 -3.915 -1.710 1.00 1.01 H new ATOM 0 HD22 LEU A 10 -9.557 -4.317 -0.496 1.00 1.01 H new ATOM 0 HD23 LEU A 10 -9.762 -2.888 -1.537 1.00 1.01 H new ATOM 164 N VAL A 11 -8.346 1.022 0.807 1.00 0.26 N ATOM 165 CA VAL A 11 -7.549 2.083 0.190 1.00 0.29 C ATOM 166 C VAL A 11 -6.768 2.853 1.262 1.00 0.29 C ATOM 167 O VAL A 11 -5.545 2.859 1.241 1.00 0.37 O ATOM 168 CB VAL A 11 -8.438 3.064 -0.627 1.00 0.36 C ATOM 169 CG1 VAL A 11 -7.647 4.297 -1.076 1.00 0.43 C ATOM 170 CG2 VAL A 11 -9.066 2.349 -1.826 1.00 0.49 C ATOM 0 H VAL A 11 -9.353 1.180 0.770 1.00 0.26 H new ATOM 0 HA VAL A 11 -6.847 1.612 -0.498 1.00 0.29 H new ATOM 0 HB VAL A 11 -9.240 3.411 0.025 1.00 0.36 H new ATOM 0 HG11 VAL A 11 -8.299 4.961 -1.644 1.00 0.43 H new ATOM 0 HG12 VAL A 11 -7.267 4.824 -0.201 1.00 0.43 H new ATOM 0 HG13 VAL A 11 -6.812 3.985 -1.703 1.00 0.43 H new ATOM 0 HG21 VAL A 11 -9.684 3.051 -2.385 1.00 0.49 H new ATOM 0 HG22 VAL A 11 -8.278 1.964 -2.473 1.00 0.49 H new ATOM 0 HG23 VAL A 11 -9.683 1.522 -1.474 1.00 0.49 H new ATOM 180 N LYS A 12 -7.484 3.433 2.241 1.00 0.26 N ATOM 181 CA LYS A 12 -6.860 4.183 3.351 1.00 0.30 C ATOM 182 C LYS A 12 -5.784 3.345 4.066 1.00 0.27 C ATOM 183 O LYS A 12 -4.717 3.864 4.421 1.00 0.32 O ATOM 184 CB LYS A 12 -7.950 4.689 4.323 1.00 0.38 C ATOM 185 CG LYS A 12 -7.471 4.961 5.744 1.00 1.15 C ATOM 186 CD LYS A 12 -7.631 3.720 6.605 1.00 2.01 C ATOM 187 CE LYS A 12 -6.637 3.682 7.758 1.00 2.92 C ATOM 188 NZ LYS A 12 -6.616 4.957 8.522 1.00 3.46 N ATOM 0 H LYS A 12 -8.502 3.397 2.288 1.00 0.26 H new ATOM 0 HA LYS A 12 -6.346 5.052 2.941 1.00 0.30 H new ATOM 0 HB2 LYS A 12 -8.379 5.606 3.919 1.00 0.38 H new ATOM 0 HB3 LYS A 12 -8.752 3.952 4.361 1.00 0.38 H new ATOM 0 HG2 LYS A 12 -6.425 5.268 5.729 1.00 1.15 H new ATOM 0 HG3 LYS A 12 -8.040 5.785 6.174 1.00 1.15 H new ATOM 0 HD2 LYS A 12 -8.646 3.685 7.002 1.00 2.01 H new ATOM 0 HD3 LYS A 12 -7.500 2.832 5.986 1.00 2.01 H new ATOM 0 HE2 LYS A 12 -6.893 2.862 8.429 1.00 2.92 H new ATOM 0 HE3 LYS A 12 -5.640 3.477 7.369 1.00 2.92 H new ATOM 0 HZ1 LYS A 12 -6.072 4.827 9.399 1.00 3.46 H new ATOM 0 HZ2 LYS A 12 -6.172 5.700 7.946 1.00 3.46 H new ATOM 0 HZ3 LYS A 12 -7.590 5.237 8.757 1.00 3.46 H new ATOM 202 N ALA A 13 -6.039 2.039 4.207 1.00 0.25 N ATOM 203 CA ALA A 13 -5.066 1.113 4.795 1.00 0.26 C ATOM 204 C ALA A 13 -3.841 0.984 3.888 1.00 0.22 C ATOM 205 O ALA A 13 -2.710 1.097 4.349 1.00 0.22 O ATOM 206 CB ALA A 13 -5.692 -0.256 5.035 1.00 0.30 C ATOM 0 H ALA A 13 -6.914 1.599 3.921 1.00 0.25 H new ATOM 0 HA ALA A 13 -4.751 1.517 5.757 1.00 0.26 H new ATOM 0 HB1 ALA A 13 -4.950 -0.924 5.472 1.00 0.30 H new ATOM 0 HB2 ALA A 13 -6.536 -0.156 5.718 1.00 0.30 H new ATOM 0 HB3 ALA A 13 -6.039 -0.669 4.088 1.00 0.30 H new ATOM 212 N PHE A 14 -4.094 0.821 2.583 1.00 0.21 N ATOM 213 CA PHE A 14 -3.037 0.725 1.563 1.00 0.19 C ATOM 214 C PHE A 14 -2.059 1.909 1.645 1.00 0.17 C ATOM 215 O PHE A 14 -0.851 1.713 1.798 1.00 0.21 O ATOM 216 CB PHE A 14 -3.666 0.656 0.155 1.00 0.19 C ATOM 217 CG PHE A 14 -2.729 0.135 -0.889 1.00 0.17 C ATOM 218 CD1 PHE A 14 -2.612 -1.225 -1.107 1.00 1.22 C ATOM 219 CD2 PHE A 14 -1.955 1.000 -1.639 1.00 1.16 C ATOM 220 CE1 PHE A 14 -1.748 -1.712 -2.062 1.00 1.21 C ATOM 221 CE2 PHE A 14 -1.086 0.517 -2.596 1.00 1.17 C ATOM 222 CZ PHE A 14 -0.981 -0.840 -2.800 1.00 0.16 C ATOM 0 H PHE A 14 -5.038 0.752 2.202 1.00 0.21 H new ATOM 0 HA PHE A 14 -2.472 -0.187 1.754 1.00 0.19 H new ATOM 0 HB2 PHE A 14 -4.549 0.019 0.191 1.00 0.19 H new ATOM 0 HB3 PHE A 14 -4.003 1.652 -0.134 1.00 0.19 H new ATOM 0 HD1 PHE A 14 -3.205 -1.913 -0.522 1.00 1.22 H new ATOM 0 HD2 PHE A 14 -2.031 2.065 -1.474 1.00 1.16 H new ATOM 0 HE1 PHE A 14 -1.672 -2.776 -2.231 1.00 1.21 H new ATOM 0 HE2 PHE A 14 -0.491 1.201 -3.183 1.00 1.17 H new ATOM 0 HZ PHE A 14 -0.295 -1.222 -3.541 1.00 0.16 H new ATOM 232 N LYS A 15 -2.598 3.135 1.595 1.00 0.17 N ATOM 233 CA LYS A 15 -1.790 4.357 1.678 1.00 0.17 C ATOM 234 C LYS A 15 -0.921 4.375 2.949 1.00 0.14 C ATOM 235 O LYS A 15 0.272 4.669 2.892 1.00 0.14 O ATOM 236 CB LYS A 15 -2.696 5.614 1.671 1.00 0.25 C ATOM 237 CG LYS A 15 -3.905 5.544 0.737 1.00 0.64 C ATOM 238 CD LYS A 15 -3.565 5.930 -0.702 1.00 0.58 C ATOM 239 CE LYS A 15 -4.602 6.874 -1.321 1.00 0.82 C ATOM 240 NZ LYS A 15 -4.843 8.083 -0.482 1.00 0.93 N ATOM 0 H LYS A 15 -3.599 3.306 1.497 1.00 0.17 H new ATOM 0 HA LYS A 15 -1.138 4.368 0.805 1.00 0.17 H new ATOM 0 HB2 LYS A 15 -3.052 5.791 2.686 1.00 0.25 H new ATOM 0 HB3 LYS A 15 -2.091 6.476 1.391 1.00 0.25 H new ATOM 0 HG2 LYS A 15 -4.311 4.532 0.751 1.00 0.64 H new ATOM 0 HG3 LYS A 15 -4.686 6.206 1.111 1.00 0.64 H new ATOM 0 HD2 LYS A 15 -2.586 6.408 -0.724 1.00 0.58 H new ATOM 0 HD3 LYS A 15 -3.493 5.027 -1.309 1.00 0.58 H new ATOM 0 HE2 LYS A 15 -4.263 7.183 -2.310 1.00 0.82 H new ATOM 0 HE3 LYS A 15 -5.541 6.338 -1.459 1.00 0.82 H new ATOM 0 HZ1 LYS A 15 -5.139 8.874 -1.089 1.00 0.93 H new ATOM 0 HZ2 LYS A 15 -5.591 7.880 0.212 1.00 0.93 H new ATOM 0 HZ3 LYS A 15 -3.967 8.339 0.017 1.00 0.93 H new ATOM 254 N ALA A 16 -1.546 4.060 4.092 1.00 0.15 N ATOM 255 CA ALA A 16 -0.866 4.045 5.396 1.00 0.16 C ATOM 256 C ALA A 16 0.282 3.030 5.437 1.00 0.15 C ATOM 257 O ALA A 16 1.399 3.374 5.830 1.00 0.18 O ATOM 258 CB ALA A 16 -1.868 3.753 6.513 1.00 0.20 C ATOM 0 H ALA A 16 -2.534 3.809 4.140 1.00 0.15 H new ATOM 0 HA ALA A 16 -0.433 5.034 5.548 1.00 0.16 H new ATOM 0 HB1 ALA A 16 -1.351 3.745 7.473 1.00 0.20 H new ATOM 0 HB2 ALA A 16 -2.638 4.525 6.522 1.00 0.20 H new ATOM 0 HB3 ALA A 16 -2.331 2.781 6.342 1.00 0.20 H new ATOM 264 N LEU A 17 0.011 1.790 4.998 1.00 0.15 N ATOM 265 CA LEU A 17 1.026 0.722 4.971 1.00 0.17 C ATOM 266 C LEU A 17 2.290 1.155 4.224 1.00 0.15 C ATOM 267 O LEU A 17 3.405 0.912 4.685 1.00 0.19 O ATOM 268 CB LEU A 17 0.458 -0.539 4.303 1.00 0.21 C ATOM 269 CG LEU A 17 -0.635 -1.273 5.090 1.00 0.25 C ATOM 270 CD1 LEU A 17 -0.778 -2.698 4.591 1.00 0.27 C ATOM 271 CD2 LEU A 17 -0.357 -1.266 6.590 1.00 0.33 C ATOM 0 H LEU A 17 -0.905 1.501 4.656 1.00 0.15 H new ATOM 0 HA LEU A 17 1.292 0.508 6.006 1.00 0.17 H new ATOM 0 HB2 LEU A 17 0.055 -0.262 3.329 1.00 0.21 H new ATOM 0 HB3 LEU A 17 1.279 -1.233 4.122 1.00 0.21 H new ATOM 0 HG LEU A 17 -1.571 -0.739 4.925 1.00 0.25 H new ATOM 0 HD11 LEU A 17 -1.557 -3.206 5.159 1.00 0.27 H new ATOM 0 HD12 LEU A 17 -1.047 -2.688 3.535 1.00 0.27 H new ATOM 0 HD13 LEU A 17 0.167 -3.225 4.720 1.00 0.27 H new ATOM 0 HD21 LEU A 17 -1.155 -1.796 7.110 1.00 0.33 H new ATOM 0 HD22 LEU A 17 0.595 -1.760 6.786 1.00 0.33 H new ATOM 0 HD23 LEU A 17 -0.312 -0.237 6.947 1.00 0.33 H new ATOM 283 N LEU A 18 2.102 1.796 3.071 1.00 0.12 N ATOM 284 CA LEU A 18 3.227 2.278 2.261 1.00 0.12 C ATOM 285 C LEU A 18 3.947 3.448 2.938 1.00 0.13 C ATOM 286 O LEU A 18 5.169 3.436 3.086 1.00 0.15 O ATOM 287 CB LEU A 18 2.746 2.723 0.877 1.00 0.12 C ATOM 288 CG LEU A 18 1.973 1.673 0.076 1.00 0.13 C ATOM 289 CD1 LEU A 18 1.127 2.362 -0.981 1.00 0.22 C ATOM 290 CD2 LEU A 18 2.923 0.667 -0.560 1.00 0.15 C ATOM 0 H LEU A 18 1.183 1.995 2.675 1.00 0.12 H new ATOM 0 HA LEU A 18 3.925 1.447 2.158 1.00 0.12 H new ATOM 0 HB2 LEU A 18 2.112 3.601 0.998 1.00 0.12 H new ATOM 0 HB3 LEU A 18 3.613 3.033 0.293 1.00 0.12 H new ATOM 0 HG LEU A 18 1.317 1.124 0.752 1.00 0.13 H new ATOM 0 HD11 LEU A 18 0.577 1.614 -1.551 1.00 0.22 H new ATOM 0 HD12 LEU A 18 0.423 3.040 -0.499 1.00 0.22 H new ATOM 0 HD13 LEU A 18 1.773 2.927 -1.653 1.00 0.22 H new ATOM 0 HD21 LEU A 18 2.350 -0.069 -1.124 1.00 0.15 H new ATOM 0 HD22 LEU A 18 3.607 1.186 -1.232 1.00 0.15 H new ATOM 0 HD23 LEU A 18 3.494 0.162 0.220 1.00 0.15 H new ATOM 302 N LYS A 19 3.176 4.459 3.342 1.00 0.17 N ATOM 303 CA LYS A 19 3.725 5.670 3.965 1.00 0.21 C ATOM 304 C LYS A 19 4.484 5.379 5.276 1.00 0.24 C ATOM 305 O LYS A 19 5.305 6.188 5.708 1.00 0.32 O ATOM 306 CB LYS A 19 2.603 6.687 4.206 1.00 0.23 C ATOM 307 CG LYS A 19 2.032 7.255 2.907 1.00 0.25 C ATOM 308 CD LYS A 19 0.844 8.175 3.155 1.00 0.38 C ATOM 309 CE LYS A 19 1.253 9.435 3.914 1.00 0.80 C ATOM 310 NZ LYS A 19 0.306 10.556 3.695 1.00 1.39 N ATOM 0 H LYS A 19 2.160 4.465 3.249 1.00 0.17 H new ATOM 0 HA LYS A 19 4.455 6.087 3.271 1.00 0.21 H new ATOM 0 HB2 LYS A 19 1.802 6.211 4.772 1.00 0.23 H new ATOM 0 HB3 LYS A 19 2.984 7.504 4.818 1.00 0.23 H new ATOM 0 HG2 LYS A 19 2.811 7.805 2.379 1.00 0.25 H new ATOM 0 HG3 LYS A 19 1.725 6.435 2.258 1.00 0.25 H new ATOM 0 HD2 LYS A 19 0.395 8.454 2.202 1.00 0.38 H new ATOM 0 HD3 LYS A 19 0.082 7.640 3.722 1.00 0.38 H new ATOM 0 HE2 LYS A 19 1.309 9.213 4.980 1.00 0.80 H new ATOM 0 HE3 LYS A 19 2.251 9.739 3.599 1.00 0.80 H new ATOM 0 HZ1 LYS A 19 0.625 11.389 4.230 1.00 1.39 H new ATOM 0 HZ2 LYS A 19 0.271 10.788 2.682 1.00 1.39 H new ATOM 0 HZ3 LYS A 19 -0.642 10.278 4.020 1.00 1.39 H new ATOM 324 N GLU A 20 4.237 4.210 5.881 1.00 0.26 N ATOM 325 CA GLU A 20 4.951 3.792 7.095 1.00 0.30 C ATOM 326 C GLU A 20 6.416 3.429 6.796 1.00 0.27 C ATOM 327 O GLU A 20 7.234 3.357 7.718 1.00 0.30 O ATOM 328 CB GLU A 20 4.258 2.574 7.737 1.00 0.39 C ATOM 329 CG GLU A 20 3.108 2.922 8.673 1.00 0.48 C ATOM 330 CD GLU A 20 2.729 1.776 9.591 1.00 1.05 C ATOM 331 OE1 GLU A 20 3.052 0.614 9.265 1.00 1.75 O ATOM 332 OE2 GLU A 20 2.119 2.041 10.646 1.00 1.76 O ATOM 0 H GLU A 20 3.547 3.536 5.549 1.00 0.26 H new ATOM 0 HA GLU A 20 4.932 4.637 7.783 1.00 0.30 H new ATOM 0 HB2 GLU A 20 3.882 1.927 6.945 1.00 0.39 H new ATOM 0 HB3 GLU A 20 5.000 2.000 8.292 1.00 0.39 H new ATOM 0 HG2 GLU A 20 3.385 3.787 9.275 1.00 0.48 H new ATOM 0 HG3 GLU A 20 2.239 3.210 8.082 1.00 0.48 H new ATOM 339 N GLU A 21 6.726 3.137 5.522 1.00 0.24 N ATOM 340 CA GLU A 21 8.072 2.714 5.111 1.00 0.26 C ATOM 341 C GLU A 21 8.436 1.395 5.813 1.00 0.28 C ATOM 342 O GLU A 21 9.220 1.372 6.770 1.00 0.42 O ATOM 343 CB GLU A 21 9.115 3.816 5.394 1.00 0.28 C ATOM 344 CG GLU A 21 8.653 5.227 5.025 1.00 0.33 C ATOM 345 CD GLU A 21 9.763 6.256 5.132 1.00 0.44 C ATOM 346 OE1 GLU A 21 10.595 6.131 6.051 1.00 1.17 O ATOM 347 OE2 GLU A 21 9.777 7.211 4.330 1.00 1.19 O ATOM 0 H GLU A 21 6.056 3.187 4.755 1.00 0.24 H new ATOM 0 HA GLU A 21 8.076 2.545 4.034 1.00 0.26 H new ATOM 0 HB2 GLU A 21 9.371 3.795 6.453 1.00 0.28 H new ATOM 0 HB3 GLU A 21 10.027 3.588 4.842 1.00 0.28 H new ATOM 0 HG2 GLU A 21 8.265 5.223 4.006 1.00 0.33 H new ATOM 0 HG3 GLU A 21 7.830 5.517 5.678 1.00 0.33 H new ATOM 354 N LYS A 22 7.799 0.312 5.364 1.00 0.24 N ATOM 355 CA LYS A 22 7.926 -1.003 5.997 1.00 0.27 C ATOM 356 C LYS A 22 8.061 -2.123 4.963 1.00 0.33 C ATOM 357 O LYS A 22 8.962 -2.960 5.050 1.00 0.74 O ATOM 358 CB LYS A 22 6.672 -1.235 6.861 1.00 0.37 C ATOM 359 CG LYS A 22 6.700 -2.494 7.723 1.00 0.95 C ATOM 360 CD LYS A 22 5.322 -2.803 8.307 1.00 1.24 C ATOM 361 CE LYS A 22 5.161 -2.293 9.734 1.00 1.69 C ATOM 362 NZ LYS A 22 5.293 -0.812 9.832 1.00 2.44 N ATOM 0 H LYS A 22 7.181 0.321 4.552 1.00 0.24 H new ATOM 0 HA LYS A 22 8.830 -1.020 6.606 1.00 0.27 H new ATOM 0 HB2 LYS A 22 6.534 -0.372 7.512 1.00 0.37 H new ATOM 0 HB3 LYS A 22 5.802 -1.282 6.205 1.00 0.37 H new ATOM 0 HG2 LYS A 22 7.040 -3.339 7.124 1.00 0.95 H new ATOM 0 HG3 LYS A 22 7.419 -2.366 8.532 1.00 0.95 H new ATOM 0 HD2 LYS A 22 4.555 -2.353 7.676 1.00 1.24 H new ATOM 0 HD3 LYS A 22 5.158 -3.880 8.290 1.00 1.24 H new ATOM 0 HE2 LYS A 22 4.185 -2.593 10.115 1.00 1.69 H new ATOM 0 HE3 LYS A 22 5.910 -2.764 10.371 1.00 1.69 H new ATOM 0 HZ1 LYS A 22 5.159 -0.516 10.820 1.00 2.44 H new ATOM 0 HZ2 LYS A 22 6.240 -0.526 9.511 1.00 2.44 H new ATOM 0 HZ3 LYS A 22 4.573 -0.359 9.234 1.00 2.44 H new ATOM 376 N PHE A 23 7.114 -2.163 4.029 1.00 0.25 N ATOM 377 CA PHE A 23 7.039 -3.215 3.006 1.00 0.25 C ATOM 378 C PHE A 23 7.840 -2.853 1.764 1.00 0.23 C ATOM 379 O PHE A 23 7.696 -1.761 1.234 1.00 0.30 O ATOM 380 CB PHE A 23 5.574 -3.424 2.632 1.00 0.36 C ATOM 381 CG PHE A 23 4.692 -3.559 3.845 1.00 0.34 C ATOM 382 CD1 PHE A 23 4.722 -4.713 4.612 1.00 1.25 C ATOM 383 CD2 PHE A 23 3.925 -2.492 4.284 1.00 1.22 C ATOM 384 CE1 PHE A 23 3.954 -4.826 5.754 1.00 1.27 C ATOM 385 CE2 PHE A 23 3.155 -2.601 5.426 1.00 1.21 C ATOM 386 CZ PHE A 23 3.165 -3.770 6.158 1.00 0.35 C ATOM 0 H PHE A 23 6.372 -1.467 3.956 1.00 0.25 H new ATOM 0 HA PHE A 23 7.467 -4.130 3.415 1.00 0.25 H new ATOM 0 HB2 PHE A 23 5.232 -2.584 2.027 1.00 0.36 H new ATOM 0 HB3 PHE A 23 5.482 -4.319 2.016 1.00 0.36 H new ATOM 0 HD1 PHE A 23 5.355 -5.535 4.312 1.00 1.25 H new ATOM 0 HD2 PHE A 23 3.929 -1.566 3.728 1.00 1.22 H new ATOM 0 HE1 PHE A 23 3.971 -5.740 6.330 1.00 1.27 H new ATOM 0 HE2 PHE A 23 2.544 -1.770 5.746 1.00 1.21 H new ATOM 0 HZ PHE A 23 2.556 -3.858 7.046 1.00 0.35 H new ATOM 396 N SER A 24 8.644 -3.795 1.280 1.00 0.22 N ATOM 397 CA SER A 24 9.483 -3.589 0.090 1.00 0.27 C ATOM 398 C SER A 24 8.861 -4.208 -1.167 1.00 0.26 C ATOM 399 O SER A 24 9.128 -3.751 -2.281 1.00 0.44 O ATOM 400 CB SER A 24 10.885 -4.173 0.332 1.00 0.37 C ATOM 401 OG SER A 24 11.836 -3.645 -0.581 1.00 1.04 O ATOM 0 H SER A 24 8.737 -4.722 1.696 1.00 0.22 H new ATOM 0 HA SER A 24 9.558 -2.515 -0.080 1.00 0.27 H new ATOM 0 HB2 SER A 24 11.199 -3.955 1.353 1.00 0.37 H new ATOM 0 HB3 SER A 24 10.850 -5.258 0.234 1.00 0.37 H new ATOM 0 HG SER A 24 12.438 -3.033 -0.109 1.00 1.04 H new ATOM 407 N SER A 25 8.065 -5.261 -0.987 1.00 0.21 N ATOM 408 CA SER A 25 7.416 -5.954 -2.105 1.00 0.22 C ATOM 409 C SER A 25 5.893 -5.979 -1.925 1.00 0.20 C ATOM 410 O SER A 25 5.378 -5.745 -0.828 1.00 0.24 O ATOM 411 CB SER A 25 7.978 -7.384 -2.258 1.00 0.31 C ATOM 412 OG SER A 25 8.315 -7.972 -1.004 1.00 0.43 O ATOM 0 H SER A 25 7.851 -5.657 -0.072 1.00 0.21 H new ATOM 0 HA SER A 25 7.635 -5.403 -3.020 1.00 0.22 H new ATOM 0 HB2 SER A 25 7.241 -8.009 -2.763 1.00 0.31 H new ATOM 0 HB3 SER A 25 8.863 -7.358 -2.894 1.00 0.31 H new ATOM 0 HG SER A 25 8.665 -8.876 -1.150 1.00 0.43 H new ATOM 418 N GLN A 26 5.185 -6.244 -3.022 1.00 0.22 N ATOM 419 CA GLN A 26 3.719 -6.303 -3.039 1.00 0.23 C ATOM 420 C GLN A 26 3.185 -7.411 -2.115 1.00 0.27 C ATOM 421 O GLN A 26 2.390 -7.147 -1.219 1.00 0.44 O ATOM 422 CB GLN A 26 3.239 -6.532 -4.476 1.00 0.33 C ATOM 423 CG GLN A 26 3.818 -5.546 -5.493 1.00 0.48 C ATOM 424 CD GLN A 26 5.001 -6.102 -6.268 1.00 0.76 C ATOM 425 OE1 GLN A 26 5.904 -6.706 -5.691 1.00 1.53 O ATOM 426 NE2 GLN A 26 5.007 -5.897 -7.574 1.00 0.81 N ATOM 0 H GLN A 26 5.612 -6.425 -3.930 1.00 0.22 H new ATOM 0 HA GLN A 26 3.332 -5.355 -2.667 1.00 0.23 H new ATOM 0 HB2 GLN A 26 3.502 -7.546 -4.778 1.00 0.33 H new ATOM 0 HB3 GLN A 26 2.151 -6.465 -4.499 1.00 0.33 H new ATOM 0 HG2 GLN A 26 3.036 -5.259 -6.196 1.00 0.48 H new ATOM 0 HG3 GLN A 26 4.128 -4.639 -4.973 1.00 0.48 H new ATOM 0 HE21 GLN A 26 4.239 -5.391 -8.014 1.00 0.81 H new ATOM 0 HE22 GLN A 26 5.780 -6.245 -8.141 1.00 0.81 H new ATOM 435 N GLY A 27 3.676 -8.635 -2.316 1.00 0.23 N ATOM 436 CA GLY A 27 3.255 -9.795 -1.510 1.00 0.25 C ATOM 437 C GLY A 27 3.255 -9.557 0.002 1.00 0.23 C ATOM 438 O GLY A 27 2.381 -10.064 0.713 1.00 0.30 O ATOM 0 H GLY A 27 4.369 -8.855 -3.032 1.00 0.23 H new ATOM 0 HA2 GLY A 27 2.252 -10.089 -1.818 1.00 0.25 H new ATOM 0 HA3 GLY A 27 3.915 -10.633 -1.732 1.00 0.25 H new ATOM 442 N GLU A 28 4.212 -8.762 0.492 1.00 0.22 N ATOM 443 CA GLU A 28 4.301 -8.434 1.921 1.00 0.25 C ATOM 444 C GLU A 28 3.089 -7.613 2.388 1.00 0.20 C ATOM 445 O GLU A 28 2.519 -7.885 3.451 1.00 0.24 O ATOM 446 CB GLU A 28 5.594 -7.658 2.212 1.00 0.34 C ATOM 447 CG GLU A 28 6.866 -8.454 1.959 1.00 0.96 C ATOM 448 CD GLU A 28 8.116 -7.623 2.154 1.00 1.05 C ATOM 449 OE1 GLU A 28 8.289 -6.628 1.423 1.00 1.62 O ATOM 450 OE2 GLU A 28 8.916 -7.952 3.049 1.00 1.59 O ATOM 0 H GLU A 28 4.938 -8.332 -0.081 1.00 0.22 H new ATOM 0 HA GLU A 28 4.310 -9.374 2.473 1.00 0.25 H new ATOM 0 HB2 GLU A 28 5.612 -6.759 1.596 1.00 0.34 H new ATOM 0 HB3 GLU A 28 5.583 -7.332 3.252 1.00 0.34 H new ATOM 0 HG2 GLU A 28 6.895 -9.311 2.632 1.00 0.96 H new ATOM 0 HG3 GLU A 28 6.849 -8.847 0.942 1.00 0.96 H new ATOM 457 N ILE A 29 2.703 -6.604 1.596 1.00 0.17 N ATOM 458 CA ILE A 29 1.545 -5.756 1.922 1.00 0.15 C ATOM 459 C ILE A 29 0.223 -6.493 1.622 1.00 0.14 C ATOM 460 O ILE A 29 -0.796 -6.216 2.260 1.00 0.16 O ATOM 461 CB ILE A 29 1.620 -4.342 1.242 1.00 0.16 C ATOM 462 CG1 ILE A 29 0.266 -3.857 0.702 1.00 0.15 C ATOM 463 CG2 ILE A 29 2.664 -4.287 0.131 1.00 0.23 C ATOM 464 CD1 ILE A 29 0.336 -2.458 0.119 1.00 0.16 C ATOM 0 H ILE A 29 3.174 -6.354 0.726 1.00 0.17 H new ATOM 0 HA ILE A 29 1.573 -5.562 2.994 1.00 0.15 H new ATOM 0 HB ILE A 29 1.922 -3.665 2.041 1.00 0.16 H new ATOM 0 HG12 ILE A 29 -0.084 -4.549 -0.064 1.00 0.15 H new ATOM 0 HG13 ILE A 29 -0.469 -3.875 1.507 1.00 0.15 H new ATOM 0 HG21 ILE A 29 2.677 -3.289 -0.307 1.00 0.23 H new ATOM 0 HG22 ILE A 29 3.647 -4.515 0.544 1.00 0.23 H new ATOM 0 HG23 ILE A 29 2.415 -5.018 -0.638 1.00 0.23 H new ATOM 0 HD11 ILE A 29 -0.648 -2.167 -0.247 1.00 0.16 H new ATOM 0 HD12 ILE A 29 0.658 -1.758 0.890 1.00 0.16 H new ATOM 0 HD13 ILE A 29 1.049 -2.443 -0.705 1.00 0.16 H new ATOM 476 N VAL A 30 0.270 -7.506 0.738 1.00 0.14 N ATOM 477 CA VAL A 30 -0.898 -8.361 0.465 1.00 0.16 C ATOM 478 C VAL A 30 -1.316 -9.093 1.748 1.00 0.17 C ATOM 479 O VAL A 30 -2.485 -9.072 2.140 1.00 0.24 O ATOM 480 CB VAL A 30 -0.606 -9.421 -0.639 1.00 0.18 C ATOM 481 CG1 VAL A 30 -1.778 -10.380 -0.799 1.00 0.29 C ATOM 482 CG2 VAL A 30 -0.286 -8.765 -1.974 1.00 0.23 C ATOM 0 H VAL A 30 1.102 -7.752 0.202 1.00 0.14 H new ATOM 0 HA VAL A 30 -1.698 -7.710 0.112 1.00 0.16 H new ATOM 0 HB VAL A 30 0.269 -9.986 -0.318 1.00 0.18 H new ATOM 0 HG11 VAL A 30 -1.548 -11.109 -1.576 1.00 0.29 H new ATOM 0 HG12 VAL A 30 -1.956 -10.898 0.144 1.00 0.29 H new ATOM 0 HG13 VAL A 30 -2.670 -9.820 -1.080 1.00 0.29 H new ATOM 0 HG21 VAL A 30 -0.088 -9.535 -2.720 1.00 0.23 H new ATOM 0 HG22 VAL A 30 -1.134 -8.159 -2.294 1.00 0.23 H new ATOM 0 HG23 VAL A 30 0.593 -8.130 -1.866 1.00 0.23 H new ATOM 492 N ALA A 31 -0.329 -9.715 2.404 1.00 0.17 N ATOM 493 CA ALA A 31 -0.550 -10.435 3.663 1.00 0.21 C ATOM 494 C ALA A 31 -0.917 -9.474 4.801 1.00 0.21 C ATOM 495 O ALA A 31 -1.849 -9.734 5.559 1.00 0.26 O ATOM 496 CB ALA A 31 0.691 -11.246 4.030 1.00 0.25 C ATOM 0 H ALA A 31 0.638 -9.734 2.080 1.00 0.17 H new ATOM 0 HA ALA A 31 -1.390 -11.115 3.519 1.00 0.21 H new ATOM 0 HB1 ALA A 31 0.515 -11.776 4.966 1.00 0.25 H new ATOM 0 HB2 ALA A 31 0.902 -11.966 3.239 1.00 0.25 H new ATOM 0 HB3 ALA A 31 1.542 -10.575 4.147 1.00 0.25 H new ATOM 502 N ALA A 32 -0.209 -8.336 4.876 1.00 0.18 N ATOM 503 CA ALA A 32 -0.441 -7.324 5.921 1.00 0.20 C ATOM 504 C ALA A 32 -1.912 -6.897 6.014 1.00 0.18 C ATOM 505 O ALA A 32 -2.477 -6.841 7.108 1.00 0.24 O ATOM 506 CB ALA A 32 0.449 -6.104 5.691 1.00 0.21 C ATOM 0 H ALA A 32 0.534 -8.092 4.221 1.00 0.18 H new ATOM 0 HA ALA A 32 -0.181 -7.788 6.872 1.00 0.20 H new ATOM 0 HB1 ALA A 32 0.264 -5.367 6.472 1.00 0.21 H new ATOM 0 HB2 ALA A 32 1.496 -6.407 5.718 1.00 0.21 H new ATOM 0 HB3 ALA A 32 0.223 -5.667 4.719 1.00 0.21 H new ATOM 512 N LEU A 33 -2.536 -6.617 4.863 1.00 0.15 N ATOM 513 CA LEU A 33 -3.947 -6.205 4.832 1.00 0.15 C ATOM 514 C LEU A 33 -4.886 -7.372 5.207 1.00 0.17 C ATOM 515 O LEU A 33 -5.951 -7.159 5.790 1.00 0.21 O ATOM 516 CB LEU A 33 -4.318 -5.616 3.461 1.00 0.21 C ATOM 517 CG LEU A 33 -3.484 -4.393 3.043 1.00 0.29 C ATOM 518 CD1 LEU A 33 -3.395 -4.283 1.527 1.00 0.47 C ATOM 519 CD2 LEU A 33 -4.065 -3.114 3.635 1.00 0.37 C ATOM 0 H LEU A 33 -2.091 -6.667 3.947 1.00 0.15 H new ATOM 0 HA LEU A 33 -4.079 -5.425 5.582 1.00 0.15 H new ATOM 0 HB2 LEU A 33 -4.205 -6.392 2.704 1.00 0.21 H new ATOM 0 HB3 LEU A 33 -5.371 -5.334 3.474 1.00 0.21 H new ATOM 0 HG LEU A 33 -2.476 -4.528 3.434 1.00 0.29 H new ATOM 0 HD11 LEU A 33 -2.800 -3.410 1.260 1.00 0.47 H new ATOM 0 HD12 LEU A 33 -2.924 -5.180 1.124 1.00 0.47 H new ATOM 0 HD13 LEU A 33 -4.397 -4.180 1.110 1.00 0.47 H new ATOM 0 HD21 LEU A 33 -3.459 -2.262 3.326 1.00 0.37 H new ATOM 0 HD22 LEU A 33 -5.087 -2.980 3.280 1.00 0.37 H new ATOM 0 HD23 LEU A 33 -4.065 -3.184 4.723 1.00 0.37 H new ATOM 531 N GLN A 34 -4.464 -8.613 4.940 1.00 0.20 N ATOM 532 CA GLN A 34 -5.255 -9.787 5.333 1.00 0.26 C ATOM 533 C GLN A 34 -5.243 -9.966 6.861 1.00 0.29 C ATOM 534 O GLN A 34 -6.220 -10.443 7.442 1.00 0.38 O ATOM 535 CB GLN A 34 -4.765 -11.055 4.616 1.00 0.29 C ATOM 536 CG GLN A 34 -5.142 -11.086 3.136 1.00 0.33 C ATOM 537 CD GLN A 34 -4.756 -12.384 2.444 1.00 0.58 C ATOM 538 OE1 GLN A 34 -5.344 -13.433 2.706 1.00 1.12 O ATOM 539 NE2 GLN A 34 -3.792 -12.319 1.538 1.00 0.58 N ATOM 0 H GLN A 34 -3.591 -8.830 4.460 1.00 0.20 H new ATOM 0 HA GLN A 34 -6.286 -9.617 5.024 1.00 0.26 H new ATOM 0 HB2 GLN A 34 -3.681 -11.124 4.711 1.00 0.29 H new ATOM 0 HB3 GLN A 34 -5.185 -11.931 5.111 1.00 0.29 H new ATOM 0 HG2 GLN A 34 -6.217 -10.936 3.039 1.00 0.33 H new ATOM 0 HG3 GLN A 34 -4.657 -10.253 2.627 1.00 0.33 H new ATOM 0 HE21 GLN A 34 -3.329 -11.430 1.349 1.00 0.58 H new ATOM 0 HE22 GLN A 34 -3.513 -13.158 1.029 1.00 0.58 H new ATOM 548 N GLU A 35 -4.171 -9.499 7.511 1.00 0.28 N ATOM 549 CA GLU A 35 -4.078 -9.504 8.977 1.00 0.34 C ATOM 550 C GLU A 35 -4.873 -8.327 9.574 1.00 0.34 C ATOM 551 O GLU A 35 -5.383 -8.416 10.693 1.00 0.45 O ATOM 552 CB GLU A 35 -2.609 -9.409 9.429 1.00 0.37 C ATOM 553 CG GLU A 35 -1.732 -10.575 8.975 1.00 0.65 C ATOM 554 CD GLU A 35 -0.269 -10.380 9.330 1.00 1.20 C ATOM 555 OE1 GLU A 35 0.011 -9.757 10.372 1.00 1.78 O ATOM 556 OE2 GLU A 35 0.601 -10.841 8.564 1.00 1.94 O ATOM 0 H GLU A 35 -3.352 -9.111 7.043 1.00 0.28 H new ATOM 0 HA GLU A 35 -4.502 -10.442 9.336 1.00 0.34 H new ATOM 0 HB2 GLU A 35 -2.184 -8.481 9.048 1.00 0.37 H new ATOM 0 HB3 GLU A 35 -2.579 -9.350 10.517 1.00 0.37 H new ATOM 0 HG2 GLU A 35 -2.093 -11.496 9.433 1.00 0.65 H new ATOM 0 HG3 GLU A 35 -1.827 -10.697 7.896 1.00 0.65 H new ATOM 563 N GLN A 36 -4.948 -7.224 8.817 1.00 0.26 N ATOM 564 CA GLN A 36 -5.659 -6.008 9.238 1.00 0.28 C ATOM 565 C GLN A 36 -7.170 -6.245 9.366 1.00 0.30 C ATOM 566 O GLN A 36 -7.740 -6.098 10.450 1.00 0.39 O ATOM 567 CB GLN A 36 -5.385 -4.870 8.236 1.00 0.26 C ATOM 568 CG GLN A 36 -3.960 -4.315 8.309 1.00 0.31 C ATOM 569 CD GLN A 36 -3.906 -2.799 8.359 1.00 0.49 C ATOM 570 OE1 GLN A 36 -4.458 -2.119 7.496 1.00 1.42 O ATOM 571 NE2 GLN A 36 -3.233 -2.265 9.363 1.00 0.65 N ATOM 0 H GLN A 36 -4.518 -7.149 7.895 1.00 0.26 H new ATOM 0 HA GLN A 36 -5.286 -5.728 10.223 1.00 0.28 H new ATOM 0 HB2 GLN A 36 -5.572 -5.234 7.226 1.00 0.26 H new ATOM 0 HB3 GLN A 36 -6.091 -4.060 8.418 1.00 0.26 H new ATOM 0 HG2 GLN A 36 -3.466 -4.718 9.193 1.00 0.31 H new ATOM 0 HG3 GLN A 36 -3.398 -4.663 7.443 1.00 0.31 H new ATOM 0 HE21 GLN A 36 -2.790 -2.867 10.057 1.00 0.65 H new ATOM 0 HE22 GLN A 36 -3.156 -1.251 9.444 1.00 0.65 H new ATOM 580 N GLY A 37 -7.813 -6.586 8.251 1.00 0.28 N ATOM 581 CA GLY A 37 -9.253 -6.823 8.258 1.00 0.33 C ATOM 582 C GLY A 37 -9.863 -6.840 6.867 1.00 0.34 C ATOM 583 O GLY A 37 -11.025 -6.468 6.694 1.00 0.46 O ATOM 0 H GLY A 37 -7.365 -6.703 7.342 1.00 0.28 H new ATOM 0 HA2 GLY A 37 -9.456 -7.775 8.748 1.00 0.33 H new ATOM 0 HA3 GLY A 37 -9.739 -6.049 8.852 1.00 0.33 H new ATOM 587 N PHE A 38 -9.080 -7.264 5.876 1.00 0.30 N ATOM 588 CA PHE A 38 -9.534 -7.334 4.480 1.00 0.34 C ATOM 589 C PHE A 38 -9.464 -8.780 3.989 1.00 0.45 C ATOM 590 O PHE A 38 -8.540 -9.513 4.344 1.00 0.83 O ATOM 591 CB PHE A 38 -8.681 -6.400 3.618 1.00 0.31 C ATOM 592 CG PHE A 38 -8.655 -5.004 4.179 1.00 0.26 C ATOM 593 CD1 PHE A 38 -9.735 -4.165 3.987 1.00 1.19 C ATOM 594 CD2 PHE A 38 -7.617 -4.575 4.992 1.00 1.24 C ATOM 595 CE1 PHE A 38 -9.752 -2.901 4.540 1.00 1.19 C ATOM 596 CE2 PHE A 38 -7.624 -3.315 5.544 1.00 1.26 C ATOM 597 CZ PHE A 38 -8.692 -2.476 5.317 1.00 0.29 C ATOM 0 H PHE A 38 -8.116 -7.568 6.013 1.00 0.30 H new ATOM 0 HA PHE A 38 -10.571 -7.006 4.405 1.00 0.34 H new ATOM 0 HB2 PHE A 38 -7.664 -6.788 3.556 1.00 0.31 H new ATOM 0 HB3 PHE A 38 -9.076 -6.378 2.602 1.00 0.31 H new ATOM 0 HD1 PHE A 38 -10.575 -4.502 3.398 1.00 1.19 H new ATOM 0 HD2 PHE A 38 -6.791 -5.240 5.195 1.00 1.24 H new ATOM 0 HE1 PHE A 38 -10.592 -2.245 4.366 1.00 1.19 H new ATOM 0 HE2 PHE A 38 -6.795 -2.985 6.153 1.00 1.26 H new ATOM 0 HZ PHE A 38 -8.701 -1.485 5.747 1.00 0.29 H new ATOM 607 N ASP A 39 -10.482 -9.209 3.240 1.00 0.46 N ATOM 608 CA ASP A 39 -10.581 -10.580 2.771 1.00 0.58 C ATOM 609 C ASP A 39 -10.942 -10.624 1.292 1.00 0.69 C ATOM 610 O ASP A 39 -11.935 -10.041 0.857 1.00 1.55 O ATOM 611 CB ASP A 39 -11.640 -11.344 3.592 1.00 0.72 C ATOM 612 CG ASP A 39 -11.580 -12.847 3.400 1.00 1.53 C ATOM 613 OD1 ASP A 39 -10.547 -13.346 2.914 1.00 2.21 O ATOM 614 OD2 ASP A 39 -12.565 -13.525 3.737 1.00 2.24 O ATOM 0 H ASP A 39 -11.255 -8.613 2.946 1.00 0.46 H new ATOM 0 HA ASP A 39 -9.610 -11.057 2.903 1.00 0.58 H new ATOM 0 HB2 ASP A 39 -11.505 -11.114 4.649 1.00 0.72 H new ATOM 0 HB3 ASP A 39 -12.632 -10.989 3.313 1.00 0.72 H new ATOM 619 N ASN A 40 -10.145 -11.394 0.574 1.00 0.95 N ATOM 620 CA ASN A 40 -10.284 -11.641 -0.874 1.00 1.07 C ATOM 621 C ASN A 40 -9.399 -10.686 -1.680 1.00 0.91 C ATOM 622 O ASN A 40 -9.854 -10.041 -2.629 1.00 1.18 O ATOM 623 CB ASN A 40 -11.756 -11.572 -1.342 1.00 1.35 C ATOM 624 CG ASN A 40 -12.024 -12.403 -2.589 1.00 1.76 C ATOM 625 OD1 ASN A 40 -12.542 -11.898 -3.585 1.00 2.30 O ATOM 626 ND2 ASN A 40 -11.711 -13.690 -2.528 1.00 2.30 N ATOM 0 H ASN A 40 -9.352 -11.887 0.984 1.00 0.95 H new ATOM 0 HA ASN A 40 -9.943 -12.659 -1.060 1.00 1.07 H new ATOM 0 HB2 ASN A 40 -12.404 -11.917 -0.536 1.00 1.35 H new ATOM 0 HB3 ASN A 40 -12.020 -10.533 -1.541 1.00 1.35 H new ATOM 0 HD21 ASN A 40 -11.899 -14.299 -3.325 1.00 2.30 H new ATOM 0 HD22 ASN A 40 -11.283 -14.071 -1.684 1.00 2.30 H new ATOM 633 N ILE A 41 -8.120 -10.624 -1.298 1.00 0.58 N ATOM 634 CA ILE A 41 -7.130 -9.780 -1.965 1.00 0.44 C ATOM 635 C ILE A 41 -5.997 -10.643 -2.536 1.00 0.39 C ATOM 636 O ILE A 41 -5.825 -11.803 -2.141 1.00 0.62 O ATOM 637 CB ILE A 41 -6.592 -8.691 -0.984 1.00 0.40 C ATOM 638 CG1 ILE A 41 -6.799 -7.299 -1.582 1.00 0.60 C ATOM 639 CG2 ILE A 41 -5.123 -8.890 -0.611 1.00 0.39 C ATOM 640 CD1 ILE A 41 -8.225 -6.811 -1.476 1.00 1.68 C ATOM 0 H ILE A 41 -7.743 -11.160 -0.516 1.00 0.58 H new ATOM 0 HA ILE A 41 -7.605 -9.263 -2.799 1.00 0.44 H new ATOM 0 HB ILE A 41 -7.164 -8.789 -0.062 1.00 0.40 H new ATOM 0 HG12 ILE A 41 -6.141 -6.592 -1.076 1.00 0.60 H new ATOM 0 HG13 ILE A 41 -6.504 -7.314 -2.631 1.00 0.60 H new ATOM 0 HG21 ILE A 41 -4.811 -8.100 0.073 1.00 0.39 H new ATOM 0 HG22 ILE A 41 -4.998 -9.859 -0.127 1.00 0.39 H new ATOM 0 HG23 ILE A 41 -4.511 -8.853 -1.512 1.00 0.39 H new ATOM 0 HD11 ILE A 41 -8.304 -5.818 -1.919 1.00 1.68 H new ATOM 0 HD12 ILE A 41 -8.885 -7.498 -2.006 1.00 1.68 H new ATOM 0 HD13 ILE A 41 -8.517 -6.765 -0.427 1.00 1.68 H new ATOM 652 N ASN A 42 -5.243 -10.080 -3.480 1.00 0.33 N ATOM 653 CA ASN A 42 -4.131 -10.796 -4.129 1.00 0.31 C ATOM 654 C ASN A 42 -3.029 -9.829 -4.585 1.00 0.24 C ATOM 655 O ASN A 42 -3.199 -8.605 -4.549 1.00 0.25 O ATOM 656 CB ASN A 42 -4.643 -11.641 -5.322 1.00 0.40 C ATOM 657 CG ASN A 42 -5.495 -10.859 -6.319 1.00 0.48 C ATOM 658 OD1 ASN A 42 -5.129 -9.761 -6.744 1.00 0.66 O ATOM 659 ND2 ASN A 42 -6.639 -11.418 -6.696 1.00 0.91 N ATOM 0 H ASN A 42 -5.378 -9.127 -3.817 1.00 0.33 H new ATOM 0 HA ASN A 42 -3.697 -11.469 -3.389 1.00 0.31 H new ATOM 0 HB2 ASN A 42 -3.787 -12.066 -5.846 1.00 0.40 H new ATOM 0 HB3 ASN A 42 -5.228 -12.476 -4.937 1.00 0.40 H new ATOM 0 HD21 ASN A 42 -7.248 -10.937 -7.358 1.00 0.91 H new ATOM 0 HD22 ASN A 42 -6.909 -12.328 -6.323 1.00 0.91 H new ATOM 666 N GLN A 43 -1.908 -10.396 -5.053 1.00 0.24 N ATOM 667 CA GLN A 43 -0.751 -9.609 -5.512 1.00 0.26 C ATOM 668 C GLN A 43 -1.095 -8.701 -6.706 1.00 0.22 C ATOM 669 O GLN A 43 -0.549 -7.603 -6.824 1.00 0.24 O ATOM 670 CB GLN A 43 0.430 -10.532 -5.870 1.00 0.37 C ATOM 671 CG GLN A 43 1.791 -9.864 -5.680 1.00 0.56 C ATOM 672 CD GLN A 43 2.959 -10.786 -5.986 1.00 0.88 C ATOM 673 OE1 GLN A 43 3.740 -10.535 -6.906 1.00 1.66 O ATOM 674 NE2 GLN A 43 3.088 -11.854 -5.212 1.00 1.43 N ATOM 0 H GLN A 43 -1.776 -11.405 -5.124 1.00 0.24 H new ATOM 0 HA GLN A 43 -0.462 -8.963 -4.683 1.00 0.26 H new ATOM 0 HB2 GLN A 43 0.383 -11.429 -5.252 1.00 0.37 H new ATOM 0 HB3 GLN A 43 0.331 -10.853 -6.907 1.00 0.37 H new ATOM 0 HG2 GLN A 43 1.851 -8.987 -6.324 1.00 0.56 H new ATOM 0 HG3 GLN A 43 1.875 -9.511 -4.652 1.00 0.56 H new ATOM 0 HE21 GLN A 43 2.419 -12.024 -4.461 1.00 1.43 H new ATOM 0 HE22 GLN A 43 3.857 -12.506 -5.367 1.00 1.43 H new ATOM 683 N SER A 44 -2.012 -9.149 -7.569 1.00 0.25 N ATOM 684 CA SER A 44 -2.449 -8.367 -8.726 1.00 0.29 C ATOM 685 C SER A 44 -3.176 -7.083 -8.290 1.00 0.28 C ATOM 686 O SER A 44 -2.958 -6.018 -8.862 1.00 0.34 O ATOM 687 CB SER A 44 -3.355 -9.228 -9.617 1.00 0.36 C ATOM 688 OG SER A 44 -2.764 -10.494 -9.886 1.00 0.83 O ATOM 0 H SER A 44 -2.468 -10.057 -7.485 1.00 0.25 H new ATOM 0 HA SER A 44 -1.569 -8.067 -9.295 1.00 0.29 H new ATOM 0 HB2 SER A 44 -4.319 -9.371 -9.129 1.00 0.36 H new ATOM 0 HB3 SER A 44 -3.547 -8.707 -10.555 1.00 0.36 H new ATOM 0 HG SER A 44 -3.364 -11.021 -10.454 1.00 0.83 H new ATOM 694 N LYS A 45 -3.979 -7.183 -7.226 1.00 0.27 N ATOM 695 CA LYS A 45 -4.682 -6.021 -6.663 1.00 0.30 C ATOM 696 C LYS A 45 -3.690 -5.036 -6.027 1.00 0.22 C ATOM 697 O LYS A 45 -3.858 -3.823 -6.114 1.00 0.26 O ATOM 698 CB LYS A 45 -5.712 -6.478 -5.607 1.00 0.39 C ATOM 699 CG LYS A 45 -7.035 -5.714 -5.655 1.00 0.64 C ATOM 700 CD LYS A 45 -8.159 -6.573 -6.221 1.00 1.44 C ATOM 701 CE LYS A 45 -9.531 -5.989 -5.901 1.00 1.92 C ATOM 702 NZ LYS A 45 -10.622 -6.952 -6.189 1.00 2.16 N ATOM 0 H LYS A 45 -4.160 -8.058 -6.735 1.00 0.27 H new ATOM 0 HA LYS A 45 -5.202 -5.515 -7.476 1.00 0.30 H new ATOM 0 HB2 LYS A 45 -5.913 -7.540 -5.747 1.00 0.39 H new ATOM 0 HB3 LYS A 45 -5.275 -6.364 -4.615 1.00 0.39 H new ATOM 0 HG2 LYS A 45 -7.300 -5.382 -4.651 1.00 0.64 H new ATOM 0 HG3 LYS A 45 -6.917 -4.819 -6.266 1.00 0.64 H new ATOM 0 HD2 LYS A 45 -8.043 -6.659 -7.301 1.00 1.44 H new ATOM 0 HD3 LYS A 45 -8.088 -7.581 -5.812 1.00 1.44 H new ATOM 0 HE2 LYS A 45 -9.568 -5.702 -4.850 1.00 1.92 H new ATOM 0 HE3 LYS A 45 -9.684 -5.081 -6.484 1.00 1.92 H new ATOM 0 HZ1 LYS A 45 -11.538 -6.518 -5.958 1.00 2.16 H new ATOM 0 HZ2 LYS A 45 -10.603 -7.206 -7.197 1.00 2.16 H new ATOM 0 HZ3 LYS A 45 -10.490 -7.808 -5.614 1.00 2.16 H new ATOM 716 N VAL A 46 -2.657 -5.587 -5.383 1.00 0.17 N ATOM 717 CA VAL A 46 -1.620 -4.794 -4.710 1.00 0.15 C ATOM 718 C VAL A 46 -0.695 -4.101 -5.724 1.00 0.15 C ATOM 719 O VAL A 46 -0.382 -2.920 -5.570 1.00 0.20 O ATOM 720 CB VAL A 46 -0.830 -5.685 -3.716 1.00 0.18 C ATOM 721 CG1 VAL A 46 0.463 -5.032 -3.254 1.00 0.23 C ATOM 722 CG2 VAL A 46 -1.712 -6.008 -2.514 1.00 0.22 C ATOM 0 H VAL A 46 -2.515 -6.595 -5.313 1.00 0.17 H new ATOM 0 HA VAL A 46 -2.104 -4.001 -4.140 1.00 0.15 H new ATOM 0 HB VAL A 46 -0.556 -6.602 -4.238 1.00 0.18 H new ATOM 0 HG11 VAL A 46 0.978 -5.696 -2.560 1.00 0.23 H new ATOM 0 HG12 VAL A 46 1.102 -4.841 -4.116 1.00 0.23 H new ATOM 0 HG13 VAL A 46 0.237 -4.090 -2.754 1.00 0.23 H new ATOM 0 HG21 VAL A 46 -1.158 -6.634 -1.814 1.00 0.22 H new ATOM 0 HG22 VAL A 46 -2.005 -5.082 -2.019 1.00 0.22 H new ATOM 0 HG23 VAL A 46 -2.603 -6.539 -2.849 1.00 0.22 H new ATOM 732 N SER A 47 -0.317 -4.806 -6.795 1.00 0.17 N ATOM 733 CA SER A 47 0.512 -4.219 -7.855 1.00 0.21 C ATOM 734 C SER A 47 -0.274 -3.150 -8.633 1.00 0.22 C ATOM 735 O SER A 47 0.280 -2.118 -9.024 1.00 0.24 O ATOM 736 CB SER A 47 1.031 -5.310 -8.804 1.00 0.29 C ATOM 737 OG SER A 47 0.012 -6.239 -9.145 1.00 1.26 O ATOM 0 H SER A 47 -0.571 -5.781 -6.952 1.00 0.17 H new ATOM 0 HA SER A 47 1.370 -3.736 -7.388 1.00 0.21 H new ATOM 0 HB2 SER A 47 1.420 -4.848 -9.711 1.00 0.29 H new ATOM 0 HB3 SER A 47 1.861 -5.837 -8.333 1.00 0.29 H new ATOM 0 HG SER A 47 -0.132 -6.856 -8.397 1.00 1.26 H new ATOM 743 N ARG A 48 -1.586 -3.378 -8.803 1.00 0.23 N ATOM 744 CA ARG A 48 -2.462 -2.407 -9.472 1.00 0.26 C ATOM 745 C ARG A 48 -2.618 -1.147 -8.611 1.00 0.20 C ATOM 746 O ARG A 48 -2.488 -0.027 -9.106 1.00 0.22 O ATOM 747 CB ARG A 48 -3.840 -3.022 -9.771 1.00 0.32 C ATOM 748 CG ARG A 48 -3.861 -3.898 -11.019 1.00 0.41 C ATOM 749 CD ARG A 48 -3.493 -3.115 -12.277 1.00 1.03 C ATOM 750 NE ARG A 48 -4.156 -3.646 -13.476 1.00 1.58 N ATOM 751 CZ ARG A 48 -3.776 -4.760 -14.117 1.00 2.32 C ATOM 752 NH1 ARG A 48 -2.753 -5.482 -13.658 1.00 2.75 N ATOM 753 NH2 ARG A 48 -4.432 -5.152 -15.201 1.00 3.20 N ATOM 0 H ARG A 48 -2.061 -4.224 -8.487 1.00 0.23 H new ATOM 0 HA ARG A 48 -2.000 -2.131 -10.420 1.00 0.26 H new ATOM 0 HB2 ARG A 48 -4.156 -3.617 -8.914 1.00 0.32 H new ATOM 0 HB3 ARG A 48 -4.569 -2.220 -9.888 1.00 0.32 H new ATOM 0 HG2 ARG A 48 -3.164 -4.726 -10.892 1.00 0.41 H new ATOM 0 HG3 ARG A 48 -4.854 -4.332 -11.140 1.00 0.41 H new ATOM 0 HD2 ARG A 48 -3.769 -2.069 -12.145 1.00 1.03 H new ATOM 0 HD3 ARG A 48 -2.413 -3.145 -12.418 1.00 1.03 H new ATOM 0 HE ARG A 48 -4.957 -3.134 -13.844 1.00 1.58 H new ATOM 0 HH11 ARG A 48 -2.257 -5.187 -12.817 1.00 2.75 H new ATOM 0 HH12 ARG A 48 -2.466 -6.329 -14.148 1.00 2.75 H new ATOM 0 HH21 ARG A 48 -5.223 -4.606 -15.544 1.00 3.20 H new ATOM 0 HH22 ARG A 48 -4.146 -5.999 -15.692 1.00 3.20 H new ATOM 767 N MET A 49 -2.834 -1.349 -7.306 1.00 0.17 N ATOM 768 CA MET A 49 -2.963 -0.246 -6.348 1.00 0.16 C ATOM 769 C MET A 49 -1.661 0.565 -6.238 1.00 0.13 C ATOM 770 O MET A 49 -1.702 1.788 -6.130 1.00 0.14 O ATOM 771 CB MET A 49 -3.384 -0.777 -4.980 1.00 0.18 C ATOM 772 CG MET A 49 -4.871 -1.103 -4.870 1.00 0.27 C ATOM 773 SD MET A 49 -5.823 -0.847 -6.390 1.00 1.49 S ATOM 774 CE MET A 49 -7.500 -0.871 -5.759 1.00 2.00 C ATOM 0 H MET A 49 -2.924 -2.275 -6.887 1.00 0.17 H new ATOM 0 HA MET A 49 -3.737 0.427 -6.717 1.00 0.16 H new ATOM 0 HB2 MET A 49 -2.808 -1.676 -4.758 1.00 0.18 H new ATOM 0 HB3 MET A 49 -3.128 -0.038 -4.221 1.00 0.18 H new ATOM 0 HG2 MET A 49 -4.978 -2.143 -4.562 1.00 0.27 H new ATOM 0 HG3 MET A 49 -5.305 -0.491 -4.080 1.00 0.27 H new ATOM 0 HE1 MET A 49 -8.200 -0.725 -6.581 1.00 2.00 H new ATOM 0 HE2 MET A 49 -7.696 -1.831 -5.282 1.00 2.00 H new ATOM 0 HE3 MET A 49 -7.626 -0.071 -5.029 1.00 2.00 H new ATOM 784 N LEU A 50 -0.507 -0.118 -6.304 1.00 0.13 N ATOM 785 CA LEU A 50 0.804 0.551 -6.262 1.00 0.14 C ATOM 786 C LEU A 50 0.973 1.506 -7.449 1.00 0.17 C ATOM 787 O LEU A 50 1.380 2.656 -7.283 1.00 0.21 O ATOM 788 CB LEU A 50 1.952 -0.481 -6.246 1.00 0.18 C ATOM 789 CG LEU A 50 2.354 -0.988 -4.853 1.00 0.19 C ATOM 790 CD1 LEU A 50 2.829 -2.436 -4.914 1.00 0.33 C ATOM 791 CD2 LEU A 50 3.425 -0.101 -4.231 1.00 0.32 C ATOM 0 H LEU A 50 -0.455 -1.133 -6.387 1.00 0.13 H new ATOM 0 HA LEU A 50 0.846 1.132 -5.341 1.00 0.14 H new ATOM 0 HB2 LEU A 50 1.660 -1.336 -6.856 1.00 0.18 H new ATOM 0 HB3 LEU A 50 2.827 -0.035 -6.720 1.00 0.18 H new ATOM 0 HG LEU A 50 1.468 -0.944 -4.219 1.00 0.19 H new ATOM 0 HD11 LEU A 50 3.107 -2.770 -3.914 1.00 0.33 H new ATOM 0 HD12 LEU A 50 2.026 -3.066 -5.297 1.00 0.33 H new ATOM 0 HD13 LEU A 50 3.693 -2.508 -5.574 1.00 0.33 H new ATOM 0 HD21 LEU A 50 3.689 -0.485 -3.246 1.00 0.32 H new ATOM 0 HD22 LEU A 50 4.310 -0.098 -4.868 1.00 0.32 H new ATOM 0 HD23 LEU A 50 3.044 0.916 -4.134 1.00 0.32 H new ATOM 803 N THR A 51 0.624 1.028 -8.644 1.00 0.19 N ATOM 804 CA THR A 51 0.705 1.837 -9.863 1.00 0.23 C ATOM 805 C THR A 51 -0.362 2.953 -9.849 1.00 0.24 C ATOM 806 O THR A 51 -0.056 4.121 -10.111 1.00 0.32 O ATOM 807 CB THR A 51 0.541 0.937 -11.108 1.00 0.28 C ATOM 808 OG1 THR A 51 1.199 -0.316 -10.923 1.00 0.35 O ATOM 809 CG2 THR A 51 1.098 1.555 -12.377 1.00 0.34 C ATOM 0 H THR A 51 0.281 0.079 -8.795 1.00 0.19 H new ATOM 0 HA THR A 51 1.686 2.311 -9.903 1.00 0.23 H new ATOM 0 HB THR A 51 -0.535 0.808 -11.222 1.00 0.28 H new ATOM 0 HG1 THR A 51 0.659 -0.886 -10.336 1.00 0.35 H new ATOM 0 HG21 THR A 51 0.949 0.869 -13.211 1.00 0.34 H new ATOM 0 HG22 THR A 51 0.582 2.493 -12.582 1.00 0.34 H new ATOM 0 HG23 THR A 51 2.164 1.747 -12.251 1.00 0.34 H new ATOM 817 N LYS A 52 -1.598 2.584 -9.476 1.00 0.20 N ATOM 818 CA LYS A 52 -2.729 3.522 -9.395 1.00 0.22 C ATOM 819 C LYS A 52 -2.447 4.677 -8.428 1.00 0.24 C ATOM 820 O LYS A 52 -2.554 5.846 -8.801 1.00 0.32 O ATOM 821 CB LYS A 52 -3.997 2.764 -8.949 1.00 0.22 C ATOM 822 CG LYS A 52 -5.265 3.619 -8.898 1.00 0.32 C ATOM 823 CD LYS A 52 -5.550 4.135 -7.485 1.00 0.46 C ATOM 824 CE LYS A 52 -7.042 4.357 -7.250 1.00 0.74 C ATOM 825 NZ LYS A 52 -7.823 3.093 -7.337 1.00 1.23 N ATOM 0 H LYS A 52 -1.841 1.627 -9.222 1.00 0.20 H new ATOM 0 HA LYS A 52 -2.879 3.951 -10.386 1.00 0.22 H new ATOM 0 HB2 LYS A 52 -4.164 1.930 -9.630 1.00 0.22 H new ATOM 0 HB3 LYS A 52 -3.821 2.338 -7.961 1.00 0.22 H new ATOM 0 HG2 LYS A 52 -5.161 4.464 -9.579 1.00 0.32 H new ATOM 0 HG3 LYS A 52 -6.114 3.031 -9.248 1.00 0.32 H new ATOM 0 HD2 LYS A 52 -5.170 3.421 -6.754 1.00 0.46 H new ATOM 0 HD3 LYS A 52 -5.014 5.071 -7.325 1.00 0.46 H new ATOM 0 HE2 LYS A 52 -7.190 4.806 -6.268 1.00 0.74 H new ATOM 0 HE3 LYS A 52 -7.421 5.067 -7.985 1.00 0.74 H new ATOM 0 HZ1 LYS A 52 -8.689 3.180 -6.768 1.00 1.23 H new ATOM 0 HZ2 LYS A 52 -8.077 2.909 -8.329 1.00 1.23 H new ATOM 0 HZ3 LYS A 52 -7.249 2.305 -6.975 1.00 1.23 H new ATOM 839 N PHE A 53 -2.078 4.342 -7.189 1.00 0.23 N ATOM 840 CA PHE A 53 -1.798 5.347 -6.155 1.00 0.27 C ATOM 841 C PHE A 53 -0.447 6.061 -6.367 1.00 0.31 C ATOM 842 O PHE A 53 -0.085 6.939 -5.582 1.00 0.49 O ATOM 843 CB PHE A 53 -1.840 4.696 -4.759 1.00 0.25 C ATOM 844 CG PHE A 53 -3.211 4.211 -4.344 1.00 0.27 C ATOM 845 CD1 PHE A 53 -4.317 5.052 -4.391 1.00 1.13 C ATOM 846 CD2 PHE A 53 -3.387 2.916 -3.889 1.00 1.24 C ATOM 847 CE1 PHE A 53 -5.565 4.598 -4.003 1.00 1.13 C ATOM 848 CE2 PHE A 53 -4.628 2.459 -3.501 1.00 1.27 C ATOM 849 CZ PHE A 53 -5.719 3.299 -3.560 1.00 0.37 C ATOM 0 H PHE A 53 -1.965 3.378 -6.875 1.00 0.23 H new ATOM 0 HA PHE A 53 -2.575 6.108 -6.231 1.00 0.27 H new ATOM 0 HB2 PHE A 53 -1.148 3.854 -4.742 1.00 0.25 H new ATOM 0 HB3 PHE A 53 -1.483 5.417 -4.023 1.00 0.25 H new ATOM 0 HD1 PHE A 53 -4.201 6.070 -4.734 1.00 1.13 H new ATOM 0 HD2 PHE A 53 -2.537 2.252 -3.837 1.00 1.24 H new ATOM 0 HE1 PHE A 53 -6.418 5.259 -4.047 1.00 1.13 H new ATOM 0 HE2 PHE A 53 -4.745 1.444 -3.151 1.00 1.27 H new ATOM 0 HZ PHE A 53 -6.693 2.942 -3.260 1.00 0.37 H new ATOM 859 N GLY A 54 0.291 5.685 -7.425 1.00 0.27 N ATOM 860 CA GLY A 54 1.577 6.322 -7.728 1.00 0.32 C ATOM 861 C GLY A 54 2.629 6.102 -6.651 1.00 0.28 C ATOM 862 O GLY A 54 3.229 7.058 -6.153 1.00 0.32 O ATOM 0 H GLY A 54 0.020 4.950 -8.078 1.00 0.27 H new ATOM 0 HA2 GLY A 54 1.951 5.935 -8.676 1.00 0.32 H new ATOM 0 HA3 GLY A 54 1.421 7.393 -7.860 1.00 0.32 H new ATOM 866 N ALA A 55 2.849 4.834 -6.289 1.00 0.25 N ATOM 867 CA ALA A 55 3.810 4.471 -5.244 1.00 0.24 C ATOM 868 C ALA A 55 5.259 4.591 -5.723 1.00 0.25 C ATOM 869 O ALA A 55 5.557 4.411 -6.909 1.00 0.43 O ATOM 870 CB ALA A 55 3.539 3.059 -4.738 1.00 0.30 C ATOM 0 H ALA A 55 2.370 4.037 -6.708 1.00 0.25 H new ATOM 0 HA ALA A 55 3.677 5.179 -4.426 1.00 0.24 H new ATOM 0 HB1 ALA A 55 4.262 2.805 -3.962 1.00 0.30 H new ATOM 0 HB2 ALA A 55 2.531 3.007 -4.326 1.00 0.30 H new ATOM 0 HB3 ALA A 55 3.630 2.353 -5.563 1.00 0.30 H new ATOM 876 N VAL A 56 6.146 4.876 -4.772 1.00 0.22 N ATOM 877 CA VAL A 56 7.585 5.028 -5.022 1.00 0.26 C ATOM 878 C VAL A 56 8.366 4.091 -4.092 1.00 0.26 C ATOM 879 O VAL A 56 7.797 3.511 -3.165 1.00 0.39 O ATOM 880 CB VAL A 56 8.032 6.525 -4.828 1.00 0.34 C ATOM 881 CG1 VAL A 56 6.862 7.386 -4.394 1.00 0.55 C ATOM 882 CG2 VAL A 56 9.163 6.715 -3.818 1.00 0.44 C ATOM 0 H VAL A 56 5.887 5.010 -3.795 1.00 0.22 H new ATOM 0 HA VAL A 56 7.800 4.756 -6.056 1.00 0.26 H new ATOM 0 HB VAL A 56 8.406 6.832 -5.805 1.00 0.34 H new ATOM 0 HG11 VAL A 56 7.196 8.416 -4.266 1.00 0.55 H new ATOM 0 HG12 VAL A 56 6.081 7.349 -5.154 1.00 0.55 H new ATOM 0 HG13 VAL A 56 6.467 7.013 -3.449 1.00 0.55 H new ATOM 0 HG21 VAL A 56 9.410 7.774 -3.744 1.00 0.44 H new ATOM 0 HG22 VAL A 56 8.845 6.347 -2.842 1.00 0.44 H new ATOM 0 HG23 VAL A 56 10.041 6.159 -4.146 1.00 0.44 H new ATOM 892 N ARG A 57 9.669 3.962 -4.320 1.00 0.39 N ATOM 893 CA ARG A 57 10.532 3.179 -3.432 1.00 0.41 C ATOM 894 C ARG A 57 11.560 4.097 -2.786 1.00 0.46 C ATOM 895 O ARG A 57 12.291 4.813 -3.480 1.00 0.58 O ATOM 896 CB ARG A 57 11.223 2.025 -4.184 1.00 0.48 C ATOM 897 CG ARG A 57 10.374 1.419 -5.303 1.00 0.65 C ATOM 898 CD ARG A 57 10.879 0.045 -5.757 1.00 0.87 C ATOM 899 NE ARG A 57 12.256 -0.237 -5.314 1.00 0.83 N ATOM 900 CZ ARG A 57 12.626 -1.331 -4.633 1.00 1.10 C ATOM 901 NH1 ARG A 57 11.724 -2.246 -4.289 1.00 1.87 N ATOM 902 NH2 ARG A 57 13.890 -1.494 -4.277 1.00 1.34 N ATOM 0 H ARG A 57 10.153 4.388 -5.110 1.00 0.39 H new ATOM 0 HA ARG A 57 9.913 2.729 -2.656 1.00 0.41 H new ATOM 0 HB2 ARG A 57 12.159 2.389 -4.608 1.00 0.48 H new ATOM 0 HB3 ARG A 57 11.480 1.242 -3.471 1.00 0.48 H new ATOM 0 HG2 ARG A 57 9.343 1.327 -4.961 1.00 0.65 H new ATOM 0 HG3 ARG A 57 10.367 2.098 -6.156 1.00 0.65 H new ATOM 0 HD2 ARG A 57 10.213 -0.727 -5.370 1.00 0.87 H new ATOM 0 HD3 ARG A 57 10.834 -0.011 -6.845 1.00 0.87 H new ATOM 0 HE ARG A 57 12.977 0.447 -5.541 1.00 0.83 H new ATOM 0 HH11 ARG A 57 10.745 -2.117 -4.543 1.00 1.87 H new ATOM 0 HH12 ARG A 57 12.012 -3.076 -3.771 1.00 1.87 H new ATOM 0 HH21 ARG A 57 14.584 -0.787 -4.521 1.00 1.34 H new ATOM 0 HH22 ARG A 57 14.171 -2.327 -3.759 1.00 1.34 H new ATOM 916 N THR A 58 11.559 4.117 -1.458 1.00 0.44 N ATOM 917 CA THR A 58 12.416 5.014 -0.686 1.00 0.54 C ATOM 918 C THR A 58 13.056 4.269 0.491 1.00 0.50 C ATOM 919 O THR A 58 12.555 3.231 0.934 1.00 0.44 O ATOM 920 CB THR A 58 11.571 6.229 -0.214 1.00 0.69 C ATOM 921 OG1 THR A 58 11.943 7.406 -0.919 1.00 1.32 O ATOM 922 CG2 THR A 58 11.644 6.540 1.271 1.00 1.17 C ATOM 0 H THR A 58 10.967 3.515 -0.886 1.00 0.44 H new ATOM 0 HA THR A 58 13.233 5.378 -1.309 1.00 0.54 H new ATOM 0 HB THR A 58 10.545 5.928 -0.428 1.00 0.69 H new ATOM 0 HG1 THR A 58 11.398 8.159 -0.609 1.00 1.32 H new ATOM 0 HG21 THR A 58 11.018 7.405 1.493 1.00 1.17 H new ATOM 0 HG22 THR A 58 11.290 5.681 1.841 1.00 1.17 H new ATOM 0 HG23 THR A 58 12.676 6.758 1.547 1.00 1.17 H new ATOM 930 N ARG A 59 14.181 4.799 0.982 1.00 0.59 N ATOM 931 CA ARG A 59 14.889 4.212 2.124 1.00 0.63 C ATOM 932 C ARG A 59 14.193 4.590 3.437 1.00 0.69 C ATOM 933 O ARG A 59 13.941 5.771 3.697 1.00 0.83 O ATOM 934 CB ARG A 59 16.365 4.665 2.150 1.00 0.78 C ATOM 935 CG ARG A 59 17.354 3.529 1.909 1.00 1.38 C ATOM 936 CD ARG A 59 18.756 3.885 2.390 1.00 1.32 C ATOM 937 NE ARG A 59 19.211 5.176 1.857 1.00 1.45 N ATOM 938 CZ ARG A 59 19.932 5.325 0.738 1.00 1.72 C ATOM 939 NH1 ARG A 59 20.287 4.270 0.014 1.00 2.35 N ATOM 940 NH2 ARG A 59 20.281 6.542 0.337 1.00 2.08 N ATOM 0 H ARG A 59 14.622 5.637 0.604 1.00 0.59 H new ATOM 0 HA ARG A 59 14.867 3.128 2.015 1.00 0.63 H new ATOM 0 HB2 ARG A 59 16.514 5.433 1.391 1.00 0.78 H new ATOM 0 HB3 ARG A 59 16.579 5.124 3.115 1.00 0.78 H new ATOM 0 HG2 ARG A 59 17.010 2.632 2.425 1.00 1.38 H new ATOM 0 HG3 ARG A 59 17.384 3.293 0.845 1.00 1.38 H new ATOM 0 HD2 ARG A 59 18.768 3.919 3.479 1.00 1.32 H new ATOM 0 HD3 ARG A 59 19.452 3.103 2.088 1.00 1.32 H new ATOM 0 HE ARG A 59 18.960 6.018 2.375 1.00 1.45 H new ATOM 0 HH11 ARG A 59 20.011 3.333 0.308 1.00 2.35 H new ATOM 0 HH12 ARG A 59 20.836 4.396 -0.836 1.00 2.35 H new ATOM 0 HH21 ARG A 59 20.000 7.358 0.880 1.00 2.08 H new ATOM 0 HH22 ARG A 59 20.830 6.661 -0.514 1.00 2.08 H new ATOM 954 N ASN A 60 13.903 3.585 4.262 1.00 0.68 N ATOM 955 CA ASN A 60 13.225 3.796 5.551 1.00 0.81 C ATOM 956 C ASN A 60 14.219 4.152 6.668 1.00 0.95 C ATOM 957 O ASN A 60 15.408 4.374 6.416 1.00 1.04 O ATOM 958 CB ASN A 60 12.388 2.552 5.935 1.00 0.82 C ATOM 959 CG ASN A 60 13.187 1.257 6.008 1.00 0.78 C ATOM 960 OD1 ASN A 60 14.384 1.260 6.287 1.00 1.00 O ATOM 961 ND2 ASN A 60 12.521 0.142 5.750 1.00 0.83 N ATOM 0 H ASN A 60 14.126 2.610 4.064 1.00 0.68 H new ATOM 0 HA ASN A 60 12.552 4.646 5.434 1.00 0.81 H new ATOM 0 HB2 ASN A 60 11.917 2.730 6.902 1.00 0.82 H new ATOM 0 HB3 ASN A 60 11.586 2.430 5.207 1.00 0.82 H new ATOM 0 HD21 ASN A 60 13.001 -0.757 5.779 1.00 0.83 H new ATOM 0 HD22 ASN A 60 11.528 0.182 5.522 1.00 0.83 H new ATOM 968 N ALA A 61 13.718 4.182 7.910 1.00 1.04 N ATOM 969 CA ALA A 61 14.533 4.506 9.092 1.00 1.20 C ATOM 970 C ALA A 61 15.675 3.505 9.311 1.00 1.20 C ATOM 971 O ALA A 61 16.680 3.831 9.943 1.00 1.38 O ATOM 972 CB ALA A 61 13.645 4.573 10.331 1.00 1.32 C ATOM 0 H ALA A 61 12.741 3.984 8.125 1.00 1.04 H new ATOM 0 HA ALA A 61 14.992 5.478 8.914 1.00 1.20 H new ATOM 0 HB1 ALA A 61 14.254 4.813 11.203 1.00 1.32 H new ATOM 0 HB2 ALA A 61 12.887 5.344 10.194 1.00 1.32 H new ATOM 0 HB3 ALA A 61 13.159 3.609 10.483 1.00 1.32 H new ATOM 978 N LYS A 62 15.522 2.294 8.767 1.00 1.07 N ATOM 979 CA LYS A 62 16.544 1.248 8.871 1.00 1.12 C ATOM 980 C LYS A 62 17.398 1.170 7.606 1.00 1.01 C ATOM 981 O LYS A 62 17.953 0.115 7.297 1.00 1.02 O ATOM 982 CB LYS A 62 15.894 -0.118 9.109 1.00 1.21 C ATOM 983 CG LYS A 62 15.069 -0.215 10.391 1.00 1.40 C ATOM 984 CD LYS A 62 15.915 -0.627 11.586 1.00 2.00 C ATOM 985 CE LYS A 62 15.112 -0.593 12.882 1.00 2.34 C ATOM 986 NZ LYS A 62 13.716 -1.083 12.699 1.00 2.62 N ATOM 0 H LYS A 62 14.692 2.012 8.245 1.00 1.07 H new ATOM 0 HA LYS A 62 17.183 1.509 9.715 1.00 1.12 H new ATOM 0 HB2 LYS A 62 15.251 -0.353 8.260 1.00 1.21 H new ATOM 0 HB3 LYS A 62 16.675 -0.878 9.137 1.00 1.21 H new ATOM 0 HG2 LYS A 62 14.601 0.748 10.594 1.00 1.40 H new ATOM 0 HG3 LYS A 62 14.265 -0.937 10.250 1.00 1.40 H new ATOM 0 HD2 LYS A 62 16.306 -1.632 11.426 1.00 2.00 H new ATOM 0 HD3 LYS A 62 16.773 0.039 11.672 1.00 2.00 H new ATOM 0 HE2 LYS A 62 15.613 -1.204 13.633 1.00 2.34 H new ATOM 0 HE3 LYS A 62 15.089 0.427 13.265 1.00 2.34 H new ATOM 0 HZ1 LYS A 62 13.322 -1.362 13.620 1.00 2.62 H new ATOM 0 HZ2 LYS A 62 13.133 -0.326 12.289 1.00 2.62 H new ATOM 0 HZ3 LYS A 62 13.717 -1.904 12.060 1.00 2.62 H new ATOM 1000 N MET A 63 17.511 2.292 6.891 1.00 0.97 N ATOM 1001 CA MET A 63 18.282 2.388 5.640 1.00 0.94 C ATOM 1002 C MET A 63 18.011 1.229 4.665 1.00 0.80 C ATOM 1003 O MET A 63 18.924 0.757 3.981 1.00 0.86 O ATOM 1004 CB MET A 63 19.798 2.521 5.907 1.00 1.12 C ATOM 1005 CG MET A 63 20.391 1.482 6.860 1.00 1.30 C ATOM 1006 SD MET A 63 22.157 1.726 7.148 1.00 2.18 S ATOM 1007 CE MET A 63 22.812 1.378 5.515 1.00 3.12 C ATOM 0 H MET A 63 17.068 3.169 7.163 1.00 0.97 H new ATOM 0 HA MET A 63 17.932 3.300 5.156 1.00 0.94 H new ATOM 0 HB2 MET A 63 20.324 2.457 4.955 1.00 1.12 H new ATOM 0 HB3 MET A 63 19.992 3.514 6.313 1.00 1.12 H new ATOM 0 HG2 MET A 63 19.863 1.525 7.812 1.00 1.30 H new ATOM 0 HG3 MET A 63 20.228 0.485 6.450 1.00 1.30 H new ATOM 0 HE1 MET A 63 23.880 1.171 5.588 1.00 3.12 H new ATOM 0 HE2 MET A 63 22.302 0.511 5.096 1.00 3.12 H new ATOM 0 HE3 MET A 63 22.653 2.241 4.868 1.00 3.12 H new ATOM 1017 N GLU A 64 16.754 0.801 4.578 1.00 0.73 N ATOM 1018 CA GLU A 64 16.359 -0.261 3.654 1.00 0.64 C ATOM 1019 C GLU A 64 15.341 0.275 2.650 1.00 0.52 C ATOM 1020 O GLU A 64 14.377 0.941 3.031 1.00 0.49 O ATOM 1021 CB GLU A 64 15.758 -1.456 4.414 1.00 0.70 C ATOM 1022 CG GLU A 64 16.793 -2.324 5.126 1.00 0.88 C ATOM 1023 CD GLU A 64 16.315 -3.741 5.363 1.00 1.35 C ATOM 1024 OE1 GLU A 64 15.478 -3.947 6.261 1.00 2.03 O ATOM 1025 OE2 GLU A 64 16.756 -4.649 4.634 1.00 1.79 O ATOM 0 H GLU A 64 15.988 1.175 5.138 1.00 0.73 H new ATOM 0 HA GLU A 64 17.249 -0.601 3.124 1.00 0.64 H new ATOM 0 HB2 GLU A 64 15.044 -1.084 5.149 1.00 0.70 H new ATOM 0 HB3 GLU A 64 15.200 -2.076 3.712 1.00 0.70 H new ATOM 0 HG2 GLU A 64 17.707 -2.349 4.533 1.00 0.88 H new ATOM 0 HG3 GLU A 64 17.046 -1.867 6.083 1.00 0.88 H new ATOM 1032 N MET A 65 15.551 -0.027 1.369 1.00 0.52 N ATOM 1033 CA MET A 65 14.639 0.413 0.310 1.00 0.48 C ATOM 1034 C MET A 65 13.298 -0.320 0.411 1.00 0.43 C ATOM 1035 O MET A 65 13.245 -1.550 0.331 1.00 0.62 O ATOM 1036 CB MET A 65 15.268 0.178 -1.072 1.00 0.58 C ATOM 1037 CG MET A 65 16.404 1.136 -1.393 1.00 0.71 C ATOM 1038 SD MET A 65 15.842 2.839 -1.621 1.00 1.38 S ATOM 1039 CE MET A 65 15.433 2.832 -3.361 1.00 1.18 C ATOM 0 H MET A 65 16.345 -0.575 1.038 1.00 0.52 H new ATOM 0 HA MET A 65 14.460 1.481 0.437 1.00 0.48 H new ATOM 0 HB2 MET A 65 15.641 -0.845 -1.123 1.00 0.58 H new ATOM 0 HB3 MET A 65 14.496 0.274 -1.835 1.00 0.58 H new ATOM 0 HG2 MET A 65 17.138 1.105 -0.587 1.00 0.71 H new ATOM 0 HG3 MET A 65 16.911 0.801 -2.298 1.00 0.71 H new ATOM 0 HE1 MET A 65 15.070 3.817 -3.653 1.00 1.18 H new ATOM 0 HE2 MET A 65 16.321 2.585 -3.943 1.00 1.18 H new ATOM 0 HE3 MET A 65 14.658 2.089 -3.550 1.00 1.18 H new ATOM 1049 N VAL A 66 12.231 0.446 0.619 1.00 0.32 N ATOM 1050 CA VAL A 66 10.875 -0.093 0.741 1.00 0.28 C ATOM 1051 C VAL A 66 9.887 0.752 -0.067 1.00 0.25 C ATOM 1052 O VAL A 66 10.216 1.844 -0.536 1.00 0.30 O ATOM 1053 CB VAL A 66 10.406 -0.143 2.231 1.00 0.29 C ATOM 1054 CG1 VAL A 66 11.162 -1.214 3.014 1.00 0.32 C ATOM 1055 CG2 VAL A 66 10.574 1.214 2.906 1.00 0.31 C ATOM 0 H VAL A 66 12.280 1.461 0.708 1.00 0.32 H new ATOM 0 HA VAL A 66 10.897 -1.110 0.349 1.00 0.28 H new ATOM 0 HB VAL A 66 9.347 -0.401 2.229 1.00 0.29 H new ATOM 0 HG11 VAL A 66 10.813 -1.224 4.047 1.00 0.32 H new ATOM 0 HG12 VAL A 66 10.984 -2.189 2.561 1.00 0.32 H new ATOM 0 HG13 VAL A 66 12.229 -0.994 2.994 1.00 0.32 H new ATOM 0 HG21 VAL A 66 10.240 1.149 3.941 1.00 0.31 H new ATOM 0 HG22 VAL A 66 11.624 1.505 2.881 1.00 0.31 H new ATOM 0 HG23 VAL A 66 9.978 1.959 2.378 1.00 0.31 H new ATOM 1065 N TYR A 67 8.672 0.235 -0.218 1.00 0.23 N ATOM 1066 CA TYR A 67 7.589 0.937 -0.900 1.00 0.22 C ATOM 1067 C TYR A 67 7.066 2.071 -0.027 1.00 0.23 C ATOM 1068 O TYR A 67 6.762 1.870 1.150 1.00 0.36 O ATOM 1069 CB TYR A 67 6.429 -0.021 -1.229 1.00 0.22 C ATOM 1070 CG TYR A 67 6.555 -0.743 -2.556 1.00 0.20 C ATOM 1071 CD1 TYR A 67 6.978 -0.073 -3.701 1.00 1.16 C ATOM 1072 CD2 TYR A 67 6.188 -2.079 -2.678 1.00 1.15 C ATOM 1073 CE1 TYR A 67 7.070 -0.720 -4.912 1.00 1.13 C ATOM 1074 CE2 TYR A 67 6.275 -2.736 -3.889 1.00 1.19 C ATOM 1075 CZ TYR A 67 6.709 -2.049 -5.006 1.00 0.26 C ATOM 1076 OH TYR A 67 6.811 -2.697 -6.213 1.00 0.32 O ATOM 0 H TYR A 67 8.409 -0.687 0.131 1.00 0.23 H new ATOM 0 HA TYR A 67 7.988 1.341 -1.830 1.00 0.22 H new ATOM 0 HB2 TYR A 67 6.353 -0.763 -0.434 1.00 0.22 H new ATOM 0 HB3 TYR A 67 5.498 0.545 -1.227 1.00 0.22 H new ATOM 0 HD1 TYR A 67 7.239 0.973 -3.638 1.00 1.16 H new ATOM 0 HD2 TYR A 67 5.829 -2.612 -1.810 1.00 1.15 H new ATOM 0 HE1 TYR A 67 7.423 -0.191 -5.785 1.00 1.13 H new ATOM 0 HE2 TYR A 67 6.006 -3.779 -3.963 1.00 1.19 H new ATOM 0 HH TYR A 67 6.519 -3.627 -6.111 1.00 0.32 H new ATOM 1086 N CYS A 68 6.956 3.246 -0.621 1.00 0.17 N ATOM 1087 CA CYS A 68 6.475 4.432 0.066 1.00 0.17 C ATOM 1088 C CYS A 68 5.554 5.232 -0.847 1.00 0.20 C ATOM 1089 O CYS A 68 5.467 4.971 -2.049 1.00 0.27 O ATOM 1090 CB CYS A 68 7.664 5.302 0.511 1.00 0.16 C ATOM 1091 SG CYS A 68 8.943 4.416 1.438 1.00 1.61 S ATOM 0 H CYS A 68 7.199 3.405 -1.599 1.00 0.17 H new ATOM 0 HA CYS A 68 5.913 4.124 0.948 1.00 0.17 H new ATOM 0 HB2 CYS A 68 8.119 5.751 -0.372 1.00 0.16 H new ATOM 0 HB3 CYS A 68 7.289 6.120 1.126 1.00 0.16 H new ATOM 0 HG CYS A 68 9.406 3.440 0.715 1.00 1.61 H new ATOM 1097 N LEU A 69 4.860 6.202 -0.269 1.00 0.21 N ATOM 1098 CA LEU A 69 3.955 7.067 -1.020 1.00 0.25 C ATOM 1099 C LEU A 69 4.455 8.513 -0.973 1.00 0.30 C ATOM 1100 O LEU A 69 4.909 8.973 0.074 1.00 0.41 O ATOM 1101 CB LEU A 69 2.535 6.978 -0.435 1.00 0.36 C ATOM 1102 CG LEU A 69 1.405 6.990 -1.468 1.00 0.48 C ATOM 1103 CD1 LEU A 69 1.480 5.763 -2.368 1.00 0.61 C ATOM 1104 CD2 LEU A 69 0.051 7.061 -0.780 1.00 0.94 C ATOM 0 H LEU A 69 4.906 6.413 0.728 1.00 0.21 H new ATOM 0 HA LEU A 69 3.929 6.737 -2.058 1.00 0.25 H new ATOM 0 HB2 LEU A 69 2.458 6.064 0.154 1.00 0.36 H new ATOM 0 HB3 LEU A 69 2.388 7.812 0.251 1.00 0.36 H new ATOM 0 HG LEU A 69 1.525 7.878 -2.089 1.00 0.48 H new ATOM 0 HD11 LEU A 69 0.667 5.794 -3.094 1.00 0.61 H new ATOM 0 HD12 LEU A 69 2.435 5.755 -2.893 1.00 0.61 H new ATOM 0 HD13 LEU A 69 1.391 4.861 -1.762 1.00 0.61 H new ATOM 0 HD21 LEU A 69 -0.739 7.069 -1.531 1.00 0.94 H new ATOM 0 HD22 LEU A 69 -0.073 6.194 -0.131 1.00 0.94 H new ATOM 0 HD23 LEU A 69 -0.007 7.972 -0.184 1.00 0.94 H new ATOM 1116 N PRO A 70 4.362 9.266 -2.093 1.00 0.37 N ATOM 1117 CA PRO A 70 4.742 10.687 -2.116 1.00 0.51 C ATOM 1118 C PRO A 70 3.741 11.541 -1.328 1.00 0.71 C ATOM 1119 O PRO A 70 3.083 11.064 -0.396 1.00 1.00 O ATOM 1120 CB PRO A 70 4.703 11.061 -3.619 1.00 0.70 C ATOM 1121 CG PRO A 70 4.420 9.798 -4.364 1.00 0.64 C ATOM 1122 CD PRO A 70 3.807 8.833 -3.389 1.00 0.41 C ATOM 0 HA PRO A 70 5.715 10.861 -1.658 1.00 0.51 H new ATOM 0 HB2 PRO A 70 3.932 11.807 -3.813 1.00 0.70 H new ATOM 0 HB3 PRO A 70 5.652 11.494 -3.936 1.00 0.70 H new ATOM 0 HG2 PRO A 70 3.742 9.986 -5.196 1.00 0.64 H new ATOM 0 HG3 PRO A 70 5.337 9.387 -4.787 1.00 0.64 H new ATOM 0 HD2 PRO A 70 2.718 8.887 -3.399 1.00 0.41 H new ATOM 0 HD3 PRO A 70 4.077 7.802 -3.619 1.00 0.41 H new