USER MOD reduce.3.24.130724 H: found=0, std=0, add=464, rem=0, adj=23 USER MOD reduce.3.24.130724 removed 463 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 69 THR OG1 : rot -137:sc= 0.301 USER MOD Set 1.2: A 70 ASN : amide:sc= 0.155 K(o=0.94,f=-2.7!) USER MOD Set 1.3: A 74 CYS SG : rot 169:sc= 0.481 USER MOD Set 2.1: A 27 CYS SG : rot -38:sc= 1.93 USER MOD Set 2.2: A 38 HIS : no HE2:sc= -3.99! C(o=-1.7!,f=-1.8!) USER MOD Set 2.3: A 51 CYS SG : rot -112:sc= 0.617 USER MOD Set 2.4: A 54 CYS SG : rot -174:sc= -0.638 USER MOD Set 2.5: A 58 TYR OH : rot -139:sc= 0.42 USER MOD Set 3.1: A 15 TYR OH : rot 30:sc= 0.954 USER MOD Set 3.2: A 72 THR OG1 : rot 142:sc= 1.3 USER MOD Single : A 8 HIS : no HE2:sc= -0.102 K(o=-0.1,f=-0.69) USER MOD Single : A 10 GLN : amide:sc= -1.97! K(o=-2!,f=-0.21) USER MOD Single : A 16 LYS NZ :NH3+ 168:sc= -0.0157 (180deg=-0.181) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 MET CE :methyl 180:sc= -0.268 (180deg=-0.268) USER MOD Single : A 43 MET CE :methyl -173:sc= 0 (180deg=-0.0242) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot 180:sc=-0.000149 USER MOD Single : A 49 LYS NZ :NH3+ -162:sc= -0.042 (180deg=-0.401) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 SER OG : rot 22:sc= 1.05 USER MOD Single : A 56 THR OG1 : rot -160:sc= -1.69 USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 63 SER OG : rot -98:sc= 1.26 USER MOD Single : A 65 SER OG : rot 33:sc= 0.302 USER MOD Single : A 66 TYR OH : rot 180:sc= 0 USER MOD Single : A 67 ASN : amide:sc= -1.2! K(o=-1.2!,f=-0.061) USER MOD Single : A 68 GLN : amide:sc= -1.27 X(o=-1.3,f=-1.7) USER MOD Single : A 76 TYR OH : rot 180:sc= 0 USER MOD Single : A 77 ASN : amide:sc= -0.751 K(o=-0.75,f=-0.027) USER MOD ----------------------------------------------------------------- ATOM 77 N ILE A 6 -6.242 -7.095 0.397 1.00 0.00 N ATOM 78 CA ILE A 6 -4.981 -6.389 0.596 1.00 0.00 C ATOM 79 C ILE A 6 -5.146 -4.904 0.274 1.00 0.00 C ATOM 80 O ILE A 6 -5.536 -4.542 -0.838 1.00 0.00 O ATOM 81 CB ILE A 6 -3.856 -6.990 -0.278 1.00 0.00 C ATOM 82 CG1 ILE A 6 -3.636 -8.465 0.072 1.00 0.00 C ATOM 83 CG2 ILE A 6 -2.558 -6.205 -0.119 1.00 0.00 C ATOM 84 CD1 ILE A 6 -3.263 -8.704 1.522 1.00 0.00 C ATOM 0 HA ILE A 6 -4.700 -6.503 1.643 1.00 0.00 H new ATOM 0 HB ILE A 6 -4.166 -6.921 -1.321 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -4.545 -9.022 -0.155 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -2.849 -8.866 -0.566 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -1.785 -6.650 -0.745 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -2.719 -5.170 -0.422 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -2.241 -6.233 0.924 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -3.124 -9.772 1.691 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -2.337 -8.177 1.751 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -4.060 -8.335 2.168 1.00 0.00 H new ATOM 96 N PRO A 7 -4.864 -4.028 1.252 1.00 0.00 N ATOM 97 CA PRO A 7 -5.027 -2.580 1.095 1.00 0.00 C ATOM 98 C PRO A 7 -4.114 -1.990 0.024 1.00 0.00 C ATOM 99 O PRO A 7 -2.932 -2.330 -0.071 1.00 0.00 O ATOM 100 CB PRO A 7 -4.657 -2.015 2.473 1.00 0.00 C ATOM 101 CG PRO A 7 -4.729 -3.173 3.407 1.00 0.00 C ATOM 102 CD PRO A 7 -4.373 -4.381 2.593 1.00 0.00 C ATOM 0 HA PRO A 7 -6.038 -2.332 0.772 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -3.658 -1.579 2.464 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.346 -1.225 2.772 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -4.038 -3.046 4.240 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -5.728 -3.270 3.833 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -3.299 -4.567 2.594 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -4.853 -5.282 2.975 1.00 0.00 H new ATOM 110 N HIS A 8 -4.679 -1.118 -0.795 1.00 0.00 N ATOM 111 CA HIS A 8 -3.909 -0.376 -1.779 1.00 0.00 C ATOM 112 C HIS A 8 -4.160 1.112 -1.582 1.00 0.00 C ATOM 113 O HIS A 8 -5.218 1.506 -1.089 1.00 0.00 O ATOM 114 CB HIS A 8 -4.267 -0.798 -3.209 1.00 0.00 C ATOM 115 CG HIS A 8 -3.852 -2.198 -3.553 1.00 0.00 C ATOM 116 ND1 HIS A 8 -2.594 -2.523 -4.025 1.00 0.00 N ATOM 117 CD2 HIS A 8 -4.539 -3.364 -3.493 1.00 0.00 C ATOM 118 CE1 HIS A 8 -2.532 -3.825 -4.239 1.00 0.00 C ATOM 119 NE2 HIS A 8 -3.696 -4.358 -3.924 1.00 0.00 N ATOM 0 H HIS A 8 -5.677 -0.906 -0.797 1.00 0.00 H new ATOM 0 HA HIS A 8 -2.851 -0.595 -1.635 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -5.344 -0.705 -3.345 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -3.796 -0.108 -3.909 1.00 0.00 H new ATOM 0 HD1 HIS A 8 -1.834 -1.862 -4.183 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -5.561 -3.489 -3.166 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -1.672 -4.363 -4.610 1.00 0.00 H new ATOM 128 N PHE A 9 -3.199 1.933 -1.963 1.00 0.00 N ATOM 129 CA PHE A 9 -3.269 3.357 -1.675 1.00 0.00 C ATOM 130 C PHE A 9 -3.322 4.165 -2.963 1.00 0.00 C ATOM 131 O PHE A 9 -3.263 3.600 -4.054 1.00 0.00 O ATOM 132 CB PHE A 9 -2.067 3.767 -0.824 1.00 0.00 C ATOM 133 CG PHE A 9 -1.874 2.876 0.372 1.00 0.00 C ATOM 134 CD1 PHE A 9 -2.755 2.930 1.441 1.00 0.00 C ATOM 135 CD2 PHE A 9 -0.826 1.971 0.417 1.00 0.00 C ATOM 136 CE1 PHE A 9 -2.593 2.100 2.533 1.00 0.00 C ATOM 137 CE2 PHE A 9 -0.656 1.140 1.508 1.00 0.00 C ATOM 138 CZ PHE A 9 -1.542 1.203 2.566 1.00 0.00 C ATOM 0 H PHE A 9 -2.363 1.642 -2.471 1.00 0.00 H new ATOM 0 HA PHE A 9 -4.183 3.562 -1.117 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.167 3.744 -1.438 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.198 4.796 -0.489 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -3.578 3.629 1.420 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -0.134 1.914 -0.410 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -3.286 2.152 3.360 1.00 0.00 H new ATOM 0 HE2 PHE A 9 0.168 0.442 1.533 1.00 0.00 H new ATOM 0 HZ PHE A 9 -1.414 0.552 3.418 1.00 0.00 H new ATOM 148 N GLN A 10 -3.436 5.478 -2.838 1.00 0.00 N ATOM 149 CA GLN A 10 -3.517 6.346 -4.004 1.00 0.00 C ATOM 150 C GLN A 10 -2.539 7.504 -3.878 1.00 0.00 C ATOM 151 O GLN A 10 -2.166 7.894 -2.771 1.00 0.00 O ATOM 152 CB GLN A 10 -4.936 6.900 -4.178 1.00 0.00 C ATOM 153 CG GLN A 10 -5.394 7.783 -3.025 1.00 0.00 C ATOM 154 CD GLN A 10 -6.527 8.718 -3.411 1.00 0.00 C ATOM 155 OE1 GLN A 10 -7.368 9.065 -2.584 1.00 0.00 O ATOM 156 NE2 GLN A 10 -6.545 9.144 -4.666 1.00 0.00 N ATOM 0 H GLN A 10 -3.475 5.966 -1.943 1.00 0.00 H new ATOM 0 HA GLN A 10 -3.259 5.748 -4.878 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -4.982 7.474 -5.104 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -5.631 6.067 -4.285 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -5.716 7.152 -2.197 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -4.549 8.372 -2.667 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -5.828 8.832 -5.321 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -7.276 9.784 -4.977 1.00 0.00 H new ATOM 210 N GLY A 14 0.597 13.298 -4.529 1.00 0.00 N ATOM 211 CA GLY A 14 1.841 12.575 -4.669 1.00 0.00 C ATOM 212 C GLY A 14 2.305 11.966 -3.364 1.00 0.00 C ATOM 213 O GLY A 14 2.001 10.808 -3.084 1.00 0.00 O ATOM 0 HA2 GLY A 14 1.718 11.786 -5.411 1.00 0.00 H new ATOM 0 HA3 GLY A 14 2.610 13.250 -5.045 1.00 0.00 H new ATOM 217 N TYR A 15 3.017 12.771 -2.570 1.00 0.00 N ATOM 218 CA TYR A 15 3.631 12.327 -1.314 1.00 0.00 C ATOM 219 C TYR A 15 4.849 11.451 -1.574 1.00 0.00 C ATOM 220 O TYR A 15 4.765 10.420 -2.242 1.00 0.00 O ATOM 221 CB TYR A 15 2.641 11.588 -0.404 1.00 0.00 C ATOM 222 CG TYR A 15 1.874 12.488 0.536 1.00 0.00 C ATOM 223 CD1 TYR A 15 2.491 13.022 1.661 1.00 0.00 C ATOM 224 CD2 TYR A 15 0.539 12.797 0.311 1.00 0.00 C ATOM 225 CE1 TYR A 15 1.801 13.839 2.534 1.00 0.00 C ATOM 226 CE2 TYR A 15 -0.157 13.615 1.180 1.00 0.00 C ATOM 227 CZ TYR A 15 0.478 14.132 2.288 1.00 0.00 C ATOM 228 OH TYR A 15 -0.215 14.944 3.154 1.00 0.00 O ATOM 0 H TYR A 15 3.185 13.755 -2.781 1.00 0.00 H new ATOM 0 HA TYR A 15 3.947 13.231 -0.794 1.00 0.00 H new ATOM 0 HB2 TYR A 15 1.932 11.042 -1.026 1.00 0.00 H new ATOM 0 HB3 TYR A 15 3.186 10.849 0.183 1.00 0.00 H new ATOM 0 HD1 TYR A 15 3.529 12.794 1.856 1.00 0.00 H new ATOM 0 HD2 TYR A 15 0.038 12.392 -0.556 1.00 0.00 H new ATOM 0 HE1 TYR A 15 2.295 14.246 3.404 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -1.195 13.848 0.992 1.00 0.00 H new ATOM 0 HH TYR A 15 0.402 15.582 3.569 1.00 0.00 H new ATOM 238 N LYS A 16 5.985 11.874 -1.044 1.00 0.00 N ATOM 239 CA LYS A 16 7.208 11.098 -1.150 1.00 0.00 C ATOM 240 C LYS A 16 7.452 10.322 0.137 1.00 0.00 C ATOM 241 O LYS A 16 8.472 9.643 0.292 1.00 0.00 O ATOM 242 CB LYS A 16 8.401 12.000 -1.479 1.00 0.00 C ATOM 243 CG LYS A 16 8.324 12.611 -2.871 1.00 0.00 C ATOM 244 CD LYS A 16 9.578 13.399 -3.221 1.00 0.00 C ATOM 245 CE LYS A 16 9.499 13.974 -4.629 1.00 0.00 C ATOM 246 NZ LYS A 16 8.378 14.937 -4.777 1.00 0.00 N ATOM 0 H LYS A 16 6.085 12.752 -0.535 1.00 0.00 H new ATOM 0 HA LYS A 16 7.095 10.385 -1.967 1.00 0.00 H new ATOM 0 HB2 LYS A 16 8.458 12.800 -0.741 1.00 0.00 H new ATOM 0 HB3 LYS A 16 9.321 11.421 -1.394 1.00 0.00 H new ATOM 0 HG2 LYS A 16 8.177 11.820 -3.606 1.00 0.00 H new ATOM 0 HG3 LYS A 16 7.456 13.267 -2.931 1.00 0.00 H new ATOM 0 HD2 LYS A 16 9.713 14.208 -2.503 1.00 0.00 H new ATOM 0 HD3 LYS A 16 10.451 12.751 -3.139 1.00 0.00 H new ATOM 0 HE2 LYS A 16 10.438 14.472 -4.870 1.00 0.00 H new ATOM 0 HE3 LYS A 16 9.376 13.162 -5.345 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 8.480 15.453 -5.674 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 7.475 14.421 -4.774 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 8.394 15.612 -3.986 1.00 0.00 H new ATOM 260 N ILE A 17 6.502 10.424 1.057 1.00 0.00 N ATOM 261 CA ILE A 17 6.540 9.669 2.300 1.00 0.00 C ATOM 262 C ILE A 17 5.138 9.190 2.649 1.00 0.00 C ATOM 263 O ILE A 17 4.268 9.999 2.972 1.00 0.00 O ATOM 264 CB ILE A 17 7.064 10.521 3.481 1.00 0.00 C ATOM 265 CG1 ILE A 17 8.459 11.074 3.186 1.00 0.00 C ATOM 266 CG2 ILE A 17 7.082 9.693 4.760 1.00 0.00 C ATOM 267 CD1 ILE A 17 8.970 12.018 4.251 1.00 0.00 C ATOM 0 H ILE A 17 5.687 11.030 0.962 1.00 0.00 H new ATOM 0 HA ILE A 17 7.217 8.829 2.146 1.00 0.00 H new ATOM 0 HB ILE A 17 6.389 11.366 3.616 1.00 0.00 H new ATOM 0 HG12 ILE A 17 9.157 10.243 3.083 1.00 0.00 H new ATOM 0 HG13 ILE A 17 8.440 11.595 2.229 1.00 0.00 H new ATOM 0 HG21 ILE A 17 7.453 10.303 5.583 1.00 0.00 H new ATOM 0 HG22 ILE A 17 6.072 9.352 4.987 1.00 0.00 H new ATOM 0 HG23 ILE A 17 7.735 8.830 4.626 1.00 0.00 H new ATOM 0 HD11 ILE A 17 9.964 12.372 3.977 1.00 0.00 H new ATOM 0 HD12 ILE A 17 8.294 12.868 4.339 1.00 0.00 H new ATOM 0 HD13 ILE A 17 9.021 11.495 5.206 1.00 0.00 H new ATOM 279 N ILE A 18 4.904 7.888 2.564 1.00 0.00 N ATOM 280 CA ILE A 18 3.630 7.338 3.026 1.00 0.00 C ATOM 281 C ILE A 18 3.800 6.540 4.320 1.00 0.00 C ATOM 282 O ILE A 18 4.563 5.578 4.391 1.00 0.00 O ATOM 283 CB ILE A 18 2.933 6.473 1.948 1.00 0.00 C ATOM 284 CG1 ILE A 18 2.434 7.362 0.803 1.00 0.00 C ATOM 285 CG2 ILE A 18 1.776 5.678 2.543 1.00 0.00 C ATOM 286 CD1 ILE A 18 1.411 8.398 1.222 1.00 0.00 C ATOM 0 H ILE A 18 5.560 7.203 2.189 1.00 0.00 H new ATOM 0 HA ILE A 18 2.984 8.193 3.228 1.00 0.00 H new ATOM 0 HB ILE A 18 3.662 5.763 1.557 1.00 0.00 H new ATOM 0 HG12 ILE A 18 3.287 7.871 0.355 1.00 0.00 H new ATOM 0 HG13 ILE A 18 1.998 6.729 0.030 1.00 0.00 H new ATOM 0 HG21 ILE A 18 1.306 5.080 1.762 1.00 0.00 H new ATOM 0 HG22 ILE A 18 2.152 5.020 3.327 1.00 0.00 H new ATOM 0 HG23 ILE A 18 1.042 6.364 2.966 1.00 0.00 H new ATOM 0 HD11 ILE A 18 1.110 8.984 0.354 1.00 0.00 H new ATOM 0 HD12 ILE A 18 0.538 7.898 1.642 1.00 0.00 H new ATOM 0 HD13 ILE A 18 1.847 9.058 1.972 1.00 0.00 H new ATOM 298 N GLU A 19 3.086 6.960 5.350 1.00 0.00 N ATOM 299 CA GLU A 19 3.122 6.283 6.635 1.00 0.00 C ATOM 300 C GLU A 19 1.922 5.350 6.753 1.00 0.00 C ATOM 301 O GLU A 19 0.792 5.754 6.494 1.00 0.00 O ATOM 302 CB GLU A 19 3.119 7.312 7.765 1.00 0.00 C ATOM 303 CG GLU A 19 4.145 8.414 7.564 1.00 0.00 C ATOM 304 CD GLU A 19 4.216 9.376 8.728 1.00 0.00 C ATOM 305 OE1 GLU A 19 3.226 10.095 8.976 1.00 0.00 O ATOM 306 OE2 GLU A 19 5.274 9.430 9.391 1.00 0.00 O ATOM 0 H GLU A 19 2.470 7.773 5.321 1.00 0.00 H new ATOM 0 HA GLU A 19 4.035 5.692 6.711 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.127 7.756 7.842 1.00 0.00 H new ATOM 0 HB3 GLU A 19 3.317 6.807 8.710 1.00 0.00 H new ATOM 0 HG2 GLU A 19 5.126 7.965 7.411 1.00 0.00 H new ATOM 0 HG3 GLU A 19 3.902 8.967 6.657 1.00 0.00 H new ATOM 313 N ILE A 20 2.166 4.105 7.130 1.00 0.00 N ATOM 314 CA ILE A 20 1.108 3.101 7.161 1.00 0.00 C ATOM 315 C ILE A 20 1.347 2.063 8.253 1.00 0.00 C ATOM 316 O ILE A 20 2.447 1.955 8.793 1.00 0.00 O ATOM 317 CB ILE A 20 0.971 2.379 5.794 1.00 0.00 C ATOM 318 CG1 ILE A 20 2.328 2.250 5.080 1.00 0.00 C ATOM 319 CG2 ILE A 20 -0.022 3.111 4.908 1.00 0.00 C ATOM 320 CD1 ILE A 20 3.309 1.318 5.759 1.00 0.00 C ATOM 0 H ILE A 20 3.083 3.764 7.418 1.00 0.00 H new ATOM 0 HA ILE A 20 0.183 3.634 7.378 1.00 0.00 H new ATOM 0 HB ILE A 20 0.602 1.372 5.988 1.00 0.00 H new ATOM 0 HG12 ILE A 20 2.157 1.898 4.063 1.00 0.00 H new ATOM 0 HG13 ILE A 20 2.779 3.239 5.004 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -0.108 2.593 3.953 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -0.996 3.135 5.396 1.00 0.00 H new ATOM 0 HG23 ILE A 20 0.324 4.130 4.738 1.00 0.00 H new ATOM 0 HD11 ILE A 20 4.237 1.288 5.188 1.00 0.00 H new ATOM 0 HD12 ILE A 20 3.515 1.678 6.767 1.00 0.00 H new ATOM 0 HD13 ILE A 20 2.883 0.316 5.811 1.00 0.00 H new ATOM 332 N GLY A 21 0.303 1.312 8.576 1.00 0.00 N ATOM 333 CA GLY A 21 0.433 0.216 9.517 1.00 0.00 C ATOM 334 C GLY A 21 0.339 -1.128 8.821 1.00 0.00 C ATOM 335 O GLY A 21 0.061 -2.156 9.444 1.00 0.00 O ATOM 0 H GLY A 21 -0.637 1.443 8.201 1.00 0.00 H new ATOM 0 HA2 GLY A 21 1.388 0.292 10.036 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -0.348 0.290 10.274 1.00 0.00 H new ATOM 339 N VAL A 22 0.565 -1.111 7.516 1.00 0.00 N ATOM 340 CA VAL A 22 0.549 -2.321 6.714 1.00 0.00 C ATOM 341 C VAL A 22 1.966 -2.649 6.271 1.00 0.00 C ATOM 342 O VAL A 22 2.646 -1.812 5.682 1.00 0.00 O ATOM 343 CB VAL A 22 -0.361 -2.166 5.473 1.00 0.00 C ATOM 344 CG1 VAL A 22 -0.469 -3.478 4.712 1.00 0.00 C ATOM 345 CG2 VAL A 22 -1.740 -1.661 5.876 1.00 0.00 C ATOM 0 H VAL A 22 0.764 -0.262 6.987 1.00 0.00 H new ATOM 0 HA VAL A 22 0.149 -3.131 7.324 1.00 0.00 H new ATOM 0 HB VAL A 22 0.093 -1.428 4.811 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -1.114 -3.343 3.844 1.00 0.00 H new ATOM 0 HG12 VAL A 22 0.522 -3.790 4.383 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -0.892 -4.243 5.363 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -2.364 -1.559 4.988 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -2.201 -2.370 6.564 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -1.644 -0.692 6.365 1.00 0.00 H new ATOM 355 N LYS A 23 2.417 -3.856 6.569 1.00 0.00 N ATOM 356 CA LYS A 23 3.790 -4.249 6.276 1.00 0.00 C ATOM 357 C LYS A 23 3.882 -4.931 4.924 1.00 0.00 C ATOM 358 O LYS A 23 4.946 -4.988 4.316 1.00 0.00 O ATOM 359 CB LYS A 23 4.301 -5.215 7.343 1.00 0.00 C ATOM 360 CG LYS A 23 4.226 -4.682 8.760 1.00 0.00 C ATOM 361 CD LYS A 23 4.493 -5.791 9.760 1.00 0.00 C ATOM 362 CE LYS A 23 3.460 -6.895 9.624 1.00 0.00 C ATOM 363 NZ LYS A 23 3.849 -8.128 10.353 1.00 0.00 N ATOM 0 H LYS A 23 1.855 -4.582 7.013 1.00 0.00 H new ATOM 0 HA LYS A 23 4.398 -3.345 6.267 1.00 0.00 H new ATOM 0 HB2 LYS A 23 3.725 -6.139 7.285 1.00 0.00 H new ATOM 0 HB3 LYS A 23 5.337 -5.470 7.118 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.954 -3.882 8.893 1.00 0.00 H new ATOM 0 HG3 LYS A 23 3.241 -4.251 8.941 1.00 0.00 H new ATOM 0 HD2 LYS A 23 5.491 -6.198 9.601 1.00 0.00 H new ATOM 0 HD3 LYS A 23 4.471 -5.388 10.772 1.00 0.00 H new ATOM 0 HE2 LYS A 23 2.501 -6.540 10.002 1.00 0.00 H new ATOM 0 HE3 LYS A 23 3.320 -7.129 8.569 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 3.112 -8.851 10.230 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 4.750 -8.484 9.976 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 3.957 -7.913 11.365 1.00 0.00 H new ATOM 377 N GLU A 24 2.762 -5.467 4.469 1.00 0.00 N ATOM 378 CA GLU A 24 2.746 -6.298 3.280 1.00 0.00 C ATOM 379 C GLU A 24 1.660 -5.836 2.318 1.00 0.00 C ATOM 380 O GLU A 24 0.472 -6.066 2.549 1.00 0.00 O ATOM 381 CB GLU A 24 2.507 -7.752 3.688 1.00 0.00 C ATOM 382 CG GLU A 24 3.483 -8.244 4.747 1.00 0.00 C ATOM 383 CD GLU A 24 3.009 -9.496 5.445 1.00 0.00 C ATOM 384 OE1 GLU A 24 2.143 -9.387 6.343 1.00 0.00 O ATOM 385 OE2 GLU A 24 3.497 -10.593 5.106 1.00 0.00 O ATOM 0 H GLU A 24 1.850 -5.340 4.908 1.00 0.00 H new ATOM 0 HA GLU A 24 3.706 -6.214 2.771 1.00 0.00 H new ATOM 0 HB2 GLU A 24 1.489 -7.855 4.065 1.00 0.00 H new ATOM 0 HB3 GLU A 24 2.586 -8.388 2.806 1.00 0.00 H new ATOM 0 HG2 GLU A 24 4.450 -8.437 4.282 1.00 0.00 H new ATOM 0 HG3 GLU A 24 3.636 -7.458 5.486 1.00 0.00 H new ATOM 392 N PHE A 25 2.073 -5.167 1.252 1.00 0.00 N ATOM 393 CA PHE A 25 1.141 -4.682 0.244 1.00 0.00 C ATOM 394 C PHE A 25 1.856 -4.484 -1.087 1.00 0.00 C ATOM 395 O PHE A 25 3.081 -4.579 -1.165 1.00 0.00 O ATOM 396 CB PHE A 25 0.481 -3.370 0.696 1.00 0.00 C ATOM 397 CG PHE A 25 1.447 -2.250 0.974 1.00 0.00 C ATOM 398 CD1 PHE A 25 1.826 -1.375 -0.032 1.00 0.00 C ATOM 399 CD2 PHE A 25 1.970 -2.070 2.244 1.00 0.00 C ATOM 400 CE1 PHE A 25 2.709 -0.344 0.222 1.00 0.00 C ATOM 401 CE2 PHE A 25 2.853 -1.041 2.505 1.00 0.00 C ATOM 402 CZ PHE A 25 3.223 -0.177 1.493 1.00 0.00 C ATOM 0 H PHE A 25 3.051 -4.947 1.062 1.00 0.00 H new ATOM 0 HA PHE A 25 0.359 -5.430 0.114 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -0.220 -3.046 -0.074 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -0.102 -3.562 1.597 1.00 0.00 H new ATOM 0 HD1 PHE A 25 1.426 -1.501 -1.027 1.00 0.00 H new ATOM 0 HD2 PHE A 25 1.684 -2.742 3.039 1.00 0.00 H new ATOM 0 HE1 PHE A 25 2.997 0.330 -0.571 1.00 0.00 H new ATOM 0 HE2 PHE A 25 3.254 -0.912 3.499 1.00 0.00 H new ATOM 0 HZ PHE A 25 3.914 0.628 1.695 1.00 0.00 H new ATOM 412 N MET A 26 1.088 -4.212 -2.132 1.00 0.00 N ATOM 413 CA MET A 26 1.653 -3.986 -3.454 1.00 0.00 C ATOM 414 C MET A 26 1.454 -2.528 -3.857 1.00 0.00 C ATOM 415 O MET A 26 0.319 -2.045 -3.925 1.00 0.00 O ATOM 416 CB MET A 26 1.001 -4.918 -4.481 1.00 0.00 C ATOM 417 CG MET A 26 1.987 -5.564 -5.447 1.00 0.00 C ATOM 418 SD MET A 26 2.940 -4.361 -6.391 1.00 0.00 S ATOM 419 CE MET A 26 4.031 -5.441 -7.321 1.00 0.00 C ATOM 0 H MET A 26 0.071 -4.142 -2.090 1.00 0.00 H new ATOM 0 HA MET A 26 2.721 -4.203 -3.425 1.00 0.00 H new ATOM 0 HB2 MET A 26 0.460 -5.702 -3.952 1.00 0.00 H new ATOM 0 HB3 MET A 26 0.265 -4.353 -5.053 1.00 0.00 H new ATOM 0 HG2 MET A 26 2.671 -6.202 -4.887 1.00 0.00 H new ATOM 0 HG3 MET A 26 1.442 -6.209 -6.136 1.00 0.00 H new ATOM 0 HE1 MET A 26 4.684 -4.841 -7.954 1.00 0.00 H new ATOM 0 HE2 MET A 26 4.636 -6.029 -6.631 1.00 0.00 H new ATOM 0 HE3 MET A 26 3.437 -6.110 -7.944 1.00 0.00 H new ATOM 429 N CYS A 27 2.555 -1.834 -4.111 1.00 0.00 N ATOM 430 CA CYS A 27 2.517 -0.413 -4.439 1.00 0.00 C ATOM 431 C CYS A 27 2.002 -0.177 -5.854 1.00 0.00 C ATOM 432 O CYS A 27 2.379 -0.876 -6.792 1.00 0.00 O ATOM 433 CB CYS A 27 3.912 0.203 -4.282 1.00 0.00 C ATOM 434 SG CYS A 27 4.133 1.794 -5.123 1.00 0.00 S ATOM 0 H CYS A 27 3.493 -2.235 -4.096 1.00 0.00 H new ATOM 0 HA CYS A 27 1.827 0.068 -3.746 1.00 0.00 H new ATOM 0 HB2 CYS A 27 4.119 0.336 -3.220 1.00 0.00 H new ATOM 0 HB3 CYS A 27 4.651 -0.501 -4.664 1.00 0.00 H new ATOM 0 HG CYS A 27 3.496 1.778 -6.256 1.00 0.00 H new ATOM 439 N VAL A 28 1.147 0.824 -5.994 1.00 0.00 N ATOM 440 CA VAL A 28 0.617 1.225 -7.287 1.00 0.00 C ATOM 441 C VAL A 28 1.383 2.477 -7.774 1.00 0.00 C ATOM 442 O VAL A 28 2.602 2.558 -7.597 1.00 0.00 O ATOM 443 CB VAL A 28 -0.918 1.460 -7.174 1.00 0.00 C ATOM 444 CG1 VAL A 28 -1.244 2.657 -6.294 1.00 0.00 C ATOM 445 CG2 VAL A 28 -1.577 1.579 -8.544 1.00 0.00 C ATOM 0 H VAL A 28 0.801 1.382 -5.213 1.00 0.00 H new ATOM 0 HA VAL A 28 0.761 0.440 -8.029 1.00 0.00 H new ATOM 0 HB VAL A 28 -1.337 0.578 -6.689 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -2.325 2.786 -6.241 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -0.849 2.490 -5.292 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -0.792 3.554 -6.717 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -2.648 1.742 -8.420 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -1.142 2.419 -9.085 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -1.413 0.661 -9.108 1.00 0.00 H new ATOM 581 N HIS A 38 2.885 -1.872 -9.434 1.00 0.00 N ATOM 582 CA HIS A 38 4.266 -1.408 -9.537 1.00 0.00 C ATOM 583 C HIS A 38 5.271 -2.328 -8.844 1.00 0.00 C ATOM 584 O HIS A 38 5.933 -3.137 -9.489 1.00 0.00 O ATOM 585 CB HIS A 38 4.375 0.017 -8.979 1.00 0.00 C ATOM 586 CG HIS A 38 5.726 0.638 -9.163 1.00 0.00 C ATOM 587 ND1 HIS A 38 6.433 1.250 -8.133 1.00 0.00 N ATOM 588 CD2 HIS A 38 6.498 0.751 -10.272 1.00 0.00 C ATOM 589 CE1 HIS A 38 7.585 1.703 -8.623 1.00 0.00 C ATOM 590 NE2 HIS A 38 7.643 1.413 -9.907 1.00 0.00 N ATOM 0 HA HIS A 38 4.525 -1.419 -10.596 1.00 0.00 H new ATOM 0 HB2 HIS A 38 3.628 0.645 -9.464 1.00 0.00 H new ATOM 0 HB3 HIS A 38 4.135 -0.000 -7.916 1.00 0.00 H new ATOM 0 HD1 HIS A 38 6.121 1.337 -7.166 1.00 0.00 H new ATOM 0 HD2 HIS A 38 6.256 0.387 -11.260 1.00 0.00 H new ATOM 0 HE1 HIS A 38 8.347 2.223 -8.061 1.00 0.00 H new ATOM 598 N ILE A 39 5.399 -2.174 -7.543 1.00 0.00 N ATOM 599 CA ILE A 39 6.420 -2.879 -6.772 1.00 0.00 C ATOM 600 C ILE A 39 5.905 -3.171 -5.371 1.00 0.00 C ATOM 601 O ILE A 39 5.434 -2.266 -4.684 1.00 0.00 O ATOM 602 CB ILE A 39 7.737 -2.061 -6.702 1.00 0.00 C ATOM 603 CG1 ILE A 39 8.392 -1.995 -8.085 1.00 0.00 C ATOM 604 CG2 ILE A 39 8.712 -2.644 -5.687 1.00 0.00 C ATOM 605 CD1 ILE A 39 9.701 -1.247 -8.103 1.00 0.00 C ATOM 0 H ILE A 39 4.805 -1.561 -6.985 1.00 0.00 H new ATOM 0 HA ILE A 39 6.637 -3.820 -7.277 1.00 0.00 H new ATOM 0 HB ILE A 39 7.482 -1.053 -6.374 1.00 0.00 H new ATOM 0 HG12 ILE A 39 8.559 -3.010 -8.446 1.00 0.00 H new ATOM 0 HG13 ILE A 39 7.702 -1.518 -8.781 1.00 0.00 H new ATOM 0 HG21 ILE A 39 9.621 -2.043 -5.669 1.00 0.00 H new ATOM 0 HG22 ILE A 39 8.254 -2.639 -4.698 1.00 0.00 H new ATOM 0 HG23 ILE A 39 8.960 -3.668 -5.967 1.00 0.00 H new ATOM 0 HD11 ILE A 39 10.104 -1.243 -9.116 1.00 0.00 H new ATOM 0 HD12 ILE A 39 9.538 -0.221 -7.773 1.00 0.00 H new ATOM 0 HD13 ILE A 39 10.409 -1.736 -7.433 1.00 0.00 H new ATOM 617 N PHE A 40 5.980 -4.426 -4.957 1.00 0.00 N ATOM 618 CA PHE A 40 5.438 -4.827 -3.668 1.00 0.00 C ATOM 619 C PHE A 40 6.369 -4.419 -2.540 1.00 0.00 C ATOM 620 O PHE A 40 7.594 -4.471 -2.677 1.00 0.00 O ATOM 621 CB PHE A 40 5.157 -6.342 -3.624 1.00 0.00 C ATOM 622 CG PHE A 40 6.365 -7.217 -3.819 1.00 0.00 C ATOM 623 CD1 PHE A 40 6.762 -7.602 -5.090 1.00 0.00 C ATOM 624 CD2 PHE A 40 7.093 -7.669 -2.729 1.00 0.00 C ATOM 625 CE1 PHE A 40 7.862 -8.416 -5.270 1.00 0.00 C ATOM 626 CE2 PHE A 40 8.193 -8.485 -2.903 1.00 0.00 C ATOM 627 CZ PHE A 40 8.579 -8.857 -4.176 1.00 0.00 C ATOM 0 H PHE A 40 6.409 -5.181 -5.492 1.00 0.00 H new ATOM 0 HA PHE A 40 4.489 -4.309 -3.532 1.00 0.00 H new ATOM 0 HB2 PHE A 40 4.702 -6.584 -2.664 1.00 0.00 H new ATOM 0 HB3 PHE A 40 4.424 -6.583 -4.394 1.00 0.00 H new ATOM 0 HD1 PHE A 40 6.204 -7.261 -5.950 1.00 0.00 H new ATOM 0 HD2 PHE A 40 6.796 -7.379 -1.732 1.00 0.00 H new ATOM 0 HE1 PHE A 40 8.161 -8.708 -6.266 1.00 0.00 H new ATOM 0 HE2 PHE A 40 8.751 -8.832 -2.045 1.00 0.00 H new ATOM 0 HZ PHE A 40 9.441 -9.492 -4.315 1.00 0.00 H new ATOM 637 N ILE A 41 5.781 -3.997 -1.435 1.00 0.00 N ATOM 638 CA ILE A 41 6.543 -3.579 -0.275 1.00 0.00 C ATOM 639 C ILE A 41 6.305 -4.552 0.867 1.00 0.00 C ATOM 640 O ILE A 41 5.159 -4.854 1.214 1.00 0.00 O ATOM 641 CB ILE A 41 6.180 -2.139 0.163 1.00 0.00 C ATOM 642 CG1 ILE A 41 6.511 -1.144 -0.959 1.00 0.00 C ATOM 643 CG2 ILE A 41 6.911 -1.762 1.448 1.00 0.00 C ATOM 644 CD1 ILE A 41 7.976 -1.129 -1.352 1.00 0.00 C ATOM 0 H ILE A 41 4.770 -3.935 -1.318 1.00 0.00 H new ATOM 0 HA ILE A 41 7.599 -3.580 -0.545 1.00 0.00 H new ATOM 0 HB ILE A 41 5.109 -2.099 0.360 1.00 0.00 H new ATOM 0 HG12 ILE A 41 5.912 -1.388 -1.836 1.00 0.00 H new ATOM 0 HG13 ILE A 41 6.219 -0.143 -0.642 1.00 0.00 H new ATOM 0 HG21 ILE A 41 6.640 -0.746 1.736 1.00 0.00 H new ATOM 0 HG22 ILE A 41 6.629 -2.452 2.243 1.00 0.00 H new ATOM 0 HG23 ILE A 41 7.987 -1.818 1.284 1.00 0.00 H new ATOM 0 HD11 ILE A 41 8.131 -0.402 -2.149 1.00 0.00 H new ATOM 0 HD12 ILE A 41 8.582 -0.855 -0.488 1.00 0.00 H new ATOM 0 HD13 ILE A 41 8.269 -2.119 -1.701 1.00 0.00 H new ATOM 656 N ASP A 42 7.396 -5.058 1.418 1.00 0.00 N ATOM 657 CA ASP A 42 7.342 -6.032 2.496 1.00 0.00 C ATOM 658 C ASP A 42 8.272 -5.621 3.627 1.00 0.00 C ATOM 659 O ASP A 42 9.493 -5.602 3.464 1.00 0.00 O ATOM 660 CB ASP A 42 7.729 -7.420 1.970 1.00 0.00 C ATOM 661 CG ASP A 42 7.963 -8.433 3.078 1.00 0.00 C ATOM 662 OD1 ASP A 42 6.977 -8.974 3.616 1.00 0.00 O ATOM 663 OD2 ASP A 42 9.139 -8.703 3.404 1.00 0.00 O ATOM 0 H ASP A 42 8.342 -4.806 1.132 1.00 0.00 H new ATOM 0 HA ASP A 42 6.323 -6.072 2.881 1.00 0.00 H new ATOM 0 HB2 ASP A 42 6.941 -7.786 1.312 1.00 0.00 H new ATOM 0 HB3 ASP A 42 8.633 -7.334 1.367 1.00 0.00 H new ATOM 668 N MET A 43 7.696 -5.256 4.760 1.00 0.00 N ATOM 669 CA MET A 43 8.487 -4.911 5.933 1.00 0.00 C ATOM 670 C MET A 43 9.054 -6.166 6.582 1.00 0.00 C ATOM 671 O MET A 43 8.476 -6.709 7.526 1.00 0.00 O ATOM 672 CB MET A 43 7.669 -4.122 6.961 1.00 0.00 C ATOM 673 CG MET A 43 7.526 -2.640 6.646 1.00 0.00 C ATOM 674 SD MET A 43 6.645 -2.326 5.109 1.00 0.00 S ATOM 675 CE MET A 43 6.584 -0.537 5.122 1.00 0.00 C ATOM 0 H MET A 43 6.687 -5.190 4.894 1.00 0.00 H new ATOM 0 HA MET A 43 9.306 -4.276 5.594 1.00 0.00 H new ATOM 0 HB2 MET A 43 6.675 -4.563 7.033 1.00 0.00 H new ATOM 0 HB3 MET A 43 8.137 -4.230 7.940 1.00 0.00 H new ATOM 0 HG2 MET A 43 7.001 -2.150 7.466 1.00 0.00 H new ATOM 0 HG3 MET A 43 8.517 -2.190 6.588 1.00 0.00 H new ATOM 0 HE1 MET A 43 5.961 -0.188 4.298 1.00 0.00 H new ATOM 0 HE2 MET A 43 6.162 -0.194 6.067 1.00 0.00 H new ATOM 0 HE3 MET A 43 7.592 -0.138 5.009 1.00 0.00 H new ATOM 685 N GLY A 44 10.172 -6.639 6.045 1.00 0.00 N ATOM 686 CA GLY A 44 10.855 -7.778 6.620 1.00 0.00 C ATOM 687 C GLY A 44 11.557 -7.420 7.911 1.00 0.00 C ATOM 688 O GLY A 44 12.784 -7.306 7.948 1.00 0.00 O ATOM 0 H GLY A 44 10.619 -6.249 5.215 1.00 0.00 H new ATOM 0 HA2 GLY A 44 10.137 -8.576 6.806 1.00 0.00 H new ATOM 0 HA3 GLY A 44 11.582 -8.164 5.906 1.00 0.00 H new ATOM 692 N SER A 45 10.761 -7.205 8.959 1.00 0.00 N ATOM 693 CA SER A 45 11.265 -6.885 10.293 1.00 0.00 C ATOM 694 C SER A 45 11.945 -5.513 10.321 1.00 0.00 C ATOM 695 O SER A 45 12.620 -5.159 11.288 1.00 0.00 O ATOM 696 CB SER A 45 12.221 -7.983 10.769 1.00 0.00 C ATOM 697 OG SER A 45 11.594 -9.255 10.683 1.00 0.00 O ATOM 0 H SER A 45 9.743 -7.248 8.905 1.00 0.00 H new ATOM 0 HA SER A 45 10.418 -6.838 10.977 1.00 0.00 H new ATOM 0 HB2 SER A 45 13.126 -7.975 10.162 1.00 0.00 H new ATOM 0 HB3 SER A 45 12.525 -7.789 11.798 1.00 0.00 H new ATOM 0 HG SER A 45 12.216 -9.948 10.988 1.00 0.00 H new ATOM 703 N THR A 46 11.737 -4.734 9.267 1.00 0.00 N ATOM 704 CA THR A 46 12.308 -3.402 9.181 1.00 0.00 C ATOM 705 C THR A 46 11.231 -2.349 9.439 1.00 0.00 C ATOM 706 O THR A 46 10.040 -2.608 9.252 1.00 0.00 O ATOM 707 CB THR A 46 12.978 -3.160 7.808 1.00 0.00 C ATOM 708 OG1 THR A 46 13.618 -1.877 7.785 1.00 0.00 O ATOM 709 CG2 THR A 46 11.962 -3.242 6.676 1.00 0.00 C ATOM 0 H THR A 46 11.175 -5.005 8.460 1.00 0.00 H new ATOM 0 HA THR A 46 13.080 -3.318 9.946 1.00 0.00 H new ATOM 0 HB THR A 46 13.724 -3.941 7.661 1.00 0.00 H new ATOM 0 HG1 THR A 46 14.039 -1.737 6.911 1.00 0.00 H new ATOM 0 HG21 THR A 46 12.463 -3.068 5.724 1.00 0.00 H new ATOM 0 HG22 THR A 46 11.504 -4.231 6.669 1.00 0.00 H new ATOM 0 HG23 THR A 46 11.191 -2.486 6.824 1.00 0.00 H new ATOM 717 N ASP A 47 11.662 -1.172 9.870 1.00 0.00 N ATOM 718 CA ASP A 47 10.748 -0.108 10.267 1.00 0.00 C ATOM 719 C ASP A 47 10.286 0.710 9.069 1.00 0.00 C ATOM 720 O ASP A 47 9.140 1.154 9.023 1.00 0.00 O ATOM 721 CB ASP A 47 11.417 0.812 11.293 1.00 0.00 C ATOM 722 CG ASP A 47 11.792 0.088 12.570 1.00 0.00 C ATOM 723 OD1 ASP A 47 12.897 -0.498 12.624 1.00 0.00 O ATOM 724 OD2 ASP A 47 10.987 0.099 13.523 1.00 0.00 O ATOM 0 H ASP A 47 12.649 -0.928 9.954 1.00 0.00 H new ATOM 0 HA ASP A 47 9.873 -0.578 10.715 1.00 0.00 H new ATOM 0 HB2 ASP A 47 12.312 1.251 10.852 1.00 0.00 H new ATOM 0 HB3 ASP A 47 10.743 1.635 11.531 1.00 0.00 H new ATOM 729 N GLU A 48 11.167 0.915 8.101 1.00 0.00 N ATOM 730 CA GLU A 48 10.829 1.733 6.945 1.00 0.00 C ATOM 731 C GLU A 48 11.370 1.126 5.657 1.00 0.00 C ATOM 732 O GLU A 48 12.435 0.508 5.648 1.00 0.00 O ATOM 733 CB GLU A 48 11.362 3.163 7.113 1.00 0.00 C ATOM 734 CG GLU A 48 12.872 3.252 7.281 1.00 0.00 C ATOM 735 CD GLU A 48 13.380 4.682 7.265 1.00 0.00 C ATOM 736 OE1 GLU A 48 13.079 5.437 8.210 1.00 0.00 O ATOM 737 OE2 GLU A 48 14.096 5.055 6.309 1.00 0.00 O ATOM 0 H GLU A 48 12.112 0.531 8.092 1.00 0.00 H new ATOM 0 HA GLU A 48 9.742 1.767 6.878 1.00 0.00 H new ATOM 0 HB2 GLU A 48 11.069 3.752 6.244 1.00 0.00 H new ATOM 0 HB3 GLU A 48 10.884 3.617 7.981 1.00 0.00 H new ATOM 0 HG2 GLU A 48 13.157 2.780 8.221 1.00 0.00 H new ATOM 0 HG3 GLU A 48 13.356 2.690 6.482 1.00 0.00 H new ATOM 744 N LYS A 49 10.614 1.291 4.585 1.00 0.00 N ATOM 745 CA LYS A 49 11.044 0.881 3.258 1.00 0.00 C ATOM 746 C LYS A 49 10.538 1.865 2.221 1.00 0.00 C ATOM 747 O LYS A 49 9.384 2.292 2.266 1.00 0.00 O ATOM 748 CB LYS A 49 10.541 -0.523 2.916 1.00 0.00 C ATOM 749 CG LYS A 49 11.572 -1.615 3.140 1.00 0.00 C ATOM 750 CD LYS A 49 11.073 -2.954 2.628 1.00 0.00 C ATOM 751 CE LYS A 49 12.167 -4.009 2.648 1.00 0.00 C ATOM 752 NZ LYS A 49 13.299 -3.657 1.752 1.00 0.00 N ATOM 0 H LYS A 49 9.685 1.713 4.609 1.00 0.00 H new ATOM 0 HA LYS A 49 12.134 0.866 3.252 1.00 0.00 H new ATOM 0 HB2 LYS A 49 9.659 -0.740 3.519 1.00 0.00 H new ATOM 0 HB3 LYS A 49 10.226 -0.542 1.873 1.00 0.00 H new ATOM 0 HG2 LYS A 49 12.500 -1.352 2.633 1.00 0.00 H new ATOM 0 HG3 LYS A 49 11.800 -1.691 4.203 1.00 0.00 H new ATOM 0 HD2 LYS A 49 10.235 -3.288 3.240 1.00 0.00 H new ATOM 0 HD3 LYS A 49 10.699 -2.838 1.611 1.00 0.00 H new ATOM 0 HE2 LYS A 49 12.535 -4.129 3.667 1.00 0.00 H new ATOM 0 HE3 LYS A 49 11.750 -4.969 2.344 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 13.864 -4.508 1.555 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 12.929 -3.273 0.859 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 13.898 -2.943 2.214 1.00 0.00 H new ATOM 766 N ILE A 50 11.395 2.231 1.291 1.00 0.00 N ATOM 767 CA ILE A 50 11.004 3.131 0.227 1.00 0.00 C ATOM 768 C ILE A 50 10.813 2.345 -1.064 1.00 0.00 C ATOM 769 O ILE A 50 11.506 1.356 -1.308 1.00 0.00 O ATOM 770 CB ILE A 50 12.041 4.266 0.021 1.00 0.00 C ATOM 771 CG1 ILE A 50 11.504 5.312 -0.962 1.00 0.00 C ATOM 772 CG2 ILE A 50 13.371 3.706 -0.467 1.00 0.00 C ATOM 773 CD1 ILE A 50 12.431 6.492 -1.164 1.00 0.00 C ATOM 0 H ILE A 50 12.365 1.920 1.250 1.00 0.00 H new ATOM 0 HA ILE A 50 10.062 3.601 0.511 1.00 0.00 H new ATOM 0 HB ILE A 50 12.210 4.750 0.983 1.00 0.00 H new ATOM 0 HG12 ILE A 50 11.324 4.834 -1.925 1.00 0.00 H new ATOM 0 HG13 ILE A 50 10.541 5.675 -0.602 1.00 0.00 H new ATOM 0 HG21 ILE A 50 14.081 4.522 -0.604 1.00 0.00 H new ATOM 0 HG22 ILE A 50 13.762 3.004 0.269 1.00 0.00 H new ATOM 0 HG23 ILE A 50 13.223 3.191 -1.416 1.00 0.00 H new ATOM 0 HD11 ILE A 50 11.983 7.189 -1.872 1.00 0.00 H new ATOM 0 HD12 ILE A 50 12.591 6.996 -0.211 1.00 0.00 H new ATOM 0 HD13 ILE A 50 13.386 6.141 -1.554 1.00 0.00 H new ATOM 785 N CYS A 51 9.853 2.759 -1.870 1.00 0.00 N ATOM 786 CA CYS A 51 9.600 2.104 -3.136 1.00 0.00 C ATOM 787 C CYS A 51 10.358 2.807 -4.248 1.00 0.00 C ATOM 788 O CYS A 51 10.103 3.981 -4.534 1.00 0.00 O ATOM 789 CB CYS A 51 8.102 2.088 -3.449 1.00 0.00 C ATOM 790 SG CYS A 51 7.683 1.374 -5.064 1.00 0.00 S ATOM 0 H CYS A 51 9.236 3.546 -1.669 1.00 0.00 H new ATOM 0 HA CYS A 51 9.947 1.073 -3.065 1.00 0.00 H new ATOM 0 HB2 CYS A 51 7.586 1.525 -2.671 1.00 0.00 H new ATOM 0 HB3 CYS A 51 7.723 3.109 -3.407 1.00 0.00 H new ATOM 0 HG CYS A 51 7.223 2.306 -5.845 1.00 0.00 H new ATOM 795 N PRO A 52 11.317 2.103 -4.868 1.00 0.00 N ATOM 796 CA PRO A 52 12.075 2.627 -6.003 1.00 0.00 C ATOM 797 C PRO A 52 11.149 2.991 -7.151 1.00 0.00 C ATOM 798 O PRO A 52 10.109 2.350 -7.340 1.00 0.00 O ATOM 799 CB PRO A 52 12.996 1.466 -6.401 1.00 0.00 C ATOM 800 CG PRO A 52 13.062 0.593 -5.195 1.00 0.00 C ATOM 801 CD PRO A 52 11.735 0.738 -4.507 1.00 0.00 C ATOM 0 HA PRO A 52 12.623 3.536 -5.755 1.00 0.00 H new ATOM 0 HB2 PRO A 52 12.599 0.924 -7.259 1.00 0.00 H new ATOM 0 HB3 PRO A 52 13.986 1.826 -6.682 1.00 0.00 H new ATOM 0 HG2 PRO A 52 13.246 -0.445 -5.474 1.00 0.00 H new ATOM 0 HG3 PRO A 52 13.877 0.896 -4.538 1.00 0.00 H new ATOM 0 HD2 PRO A 52 11.019 -0.007 -4.853 1.00 0.00 H new ATOM 0 HD3 PRO A 52 11.826 0.617 -3.428 1.00 0.00 H new ATOM 809 N TYR A 53 11.522 4.018 -7.904 1.00 0.00 N ATOM 810 CA TYR A 53 10.705 4.519 -9.005 1.00 0.00 C ATOM 811 C TYR A 53 9.369 5.044 -8.482 1.00 0.00 C ATOM 812 O TYR A 53 8.338 4.934 -9.148 1.00 0.00 O ATOM 813 CB TYR A 53 10.492 3.423 -10.056 1.00 0.00 C ATOM 814 CG TYR A 53 11.787 2.913 -10.644 1.00 0.00 C ATOM 815 CD1 TYR A 53 12.480 3.667 -11.579 1.00 0.00 C ATOM 816 CD2 TYR A 53 12.328 1.691 -10.251 1.00 0.00 C ATOM 817 CE1 TYR A 53 13.671 3.227 -12.110 1.00 0.00 C ATOM 818 CE2 TYR A 53 13.522 1.241 -10.783 1.00 0.00 C ATOM 819 CZ TYR A 53 14.190 2.017 -11.711 1.00 0.00 C ATOM 820 OH TYR A 53 15.388 1.587 -12.240 1.00 0.00 O ATOM 0 H TYR A 53 12.396 4.527 -7.771 1.00 0.00 H new ATOM 0 HA TYR A 53 11.231 5.347 -9.481 1.00 0.00 H new ATOM 0 HB2 TYR A 53 9.952 2.592 -9.602 1.00 0.00 H new ATOM 0 HB3 TYR A 53 9.863 3.812 -10.857 1.00 0.00 H new ATOM 0 HD1 TYR A 53 12.077 4.618 -11.897 1.00 0.00 H new ATOM 0 HD2 TYR A 53 11.808 1.088 -9.522 1.00 0.00 H new ATOM 0 HE1 TYR A 53 14.196 3.829 -12.837 1.00 0.00 H new ATOM 0 HE2 TYR A 53 13.930 0.289 -10.475 1.00 0.00 H new ATOM 0 HH TYR A 53 15.620 0.715 -11.857 1.00 0.00 H new ATOM 830 N CYS A 54 9.412 5.617 -7.283 1.00 0.00 N ATOM 831 CA CYS A 54 8.236 6.204 -6.643 1.00 0.00 C ATOM 832 C CYS A 54 8.638 7.280 -5.638 1.00 0.00 C ATOM 833 O CYS A 54 8.118 8.395 -5.686 1.00 0.00 O ATOM 834 CB CYS A 54 7.405 5.142 -5.907 1.00 0.00 C ATOM 835 SG CYS A 54 6.344 4.114 -6.956 1.00 0.00 S ATOM 0 H CYS A 54 10.263 5.688 -6.726 1.00 0.00 H new ATOM 0 HA CYS A 54 7.636 6.645 -7.439 1.00 0.00 H new ATOM 0 HB2 CYS A 54 8.085 4.490 -5.359 1.00 0.00 H new ATOM 0 HB3 CYS A 54 6.779 5.643 -5.169 1.00 0.00 H new ATOM 0 HG CYS A 54 5.600 3.354 -6.208 1.00 0.00 H new ATOM 840 N SER A 55 9.589 6.937 -4.756 1.00 0.00 N ATOM 841 CA SER A 55 9.889 7.725 -3.557 1.00 0.00 C ATOM 842 C SER A 55 8.598 8.069 -2.818 1.00 0.00 C ATOM 843 O SER A 55 7.932 9.058 -3.109 1.00 0.00 O ATOM 844 CB SER A 55 10.732 8.979 -3.862 1.00 0.00 C ATOM 845 OG SER A 55 10.226 9.729 -4.954 1.00 0.00 O ATOM 0 H SER A 55 10.170 6.105 -4.856 1.00 0.00 H new ATOM 0 HA SER A 55 10.507 7.109 -2.904 1.00 0.00 H new ATOM 0 HB2 SER A 55 10.765 9.613 -2.976 1.00 0.00 H new ATOM 0 HB3 SER A 55 11.757 8.678 -4.078 1.00 0.00 H new ATOM 0 HG SER A 55 9.275 9.526 -5.078 1.00 0.00 H new ATOM 851 N THR A 56 8.250 7.215 -1.870 1.00 0.00 N ATOM 852 CA THR A 56 6.967 7.238 -1.215 1.00 0.00 C ATOM 853 C THR A 56 7.151 6.508 0.103 1.00 0.00 C ATOM 854 O THR A 56 6.301 5.730 0.527 1.00 0.00 O ATOM 855 CB THR A 56 5.910 6.519 -2.086 1.00 0.00 C ATOM 856 OG1 THR A 56 6.104 6.844 -3.468 1.00 0.00 O ATOM 857 CG2 THR A 56 4.503 6.916 -1.686 1.00 0.00 C ATOM 0 H THR A 56 8.867 6.476 -1.533 1.00 0.00 H new ATOM 0 HA THR A 56 6.618 8.259 -1.056 1.00 0.00 H new ATOM 0 HB THR A 56 6.033 5.447 -1.931 1.00 0.00 H new ATOM 0 HG1 THR A 56 5.280 6.662 -3.966 1.00 0.00 H new ATOM 0 HG21 THR A 56 3.784 6.393 -2.317 1.00 0.00 H new ATOM 0 HG22 THR A 56 4.332 6.649 -0.643 1.00 0.00 H new ATOM 0 HG23 THR A 56 4.379 7.992 -1.810 1.00 0.00 H new ATOM 865 N LEU A 57 8.296 6.808 0.733 1.00 0.00 N ATOM 866 CA LEU A 57 8.849 6.032 1.845 1.00 0.00 C ATOM 867 C LEU A 57 7.774 5.570 2.811 1.00 0.00 C ATOM 868 O LEU A 57 7.136 6.378 3.484 1.00 0.00 O ATOM 869 CB LEU A 57 9.916 6.859 2.579 1.00 0.00 C ATOM 870 CG LEU A 57 10.784 6.094 3.587 1.00 0.00 C ATOM 871 CD1 LEU A 57 12.120 6.794 3.765 1.00 0.00 C ATOM 872 CD2 LEU A 57 10.087 5.973 4.935 1.00 0.00 C ATOM 0 H LEU A 57 8.871 7.611 0.477 1.00 0.00 H new ATOM 0 HA LEU A 57 9.309 5.136 1.428 1.00 0.00 H new ATOM 0 HB2 LEU A 57 10.572 7.312 1.835 1.00 0.00 H new ATOM 0 HB3 LEU A 57 9.418 7.674 3.104 1.00 0.00 H new ATOM 0 HG LEU A 57 10.948 5.091 3.193 1.00 0.00 H new ATOM 0 HD11 LEU A 57 12.727 6.242 4.482 1.00 0.00 H new ATOM 0 HD12 LEU A 57 12.639 6.837 2.807 1.00 0.00 H new ATOM 0 HD13 LEU A 57 11.954 7.806 4.133 1.00 0.00 H new ATOM 0 HD21 LEU A 57 10.727 5.426 5.628 1.00 0.00 H new ATOM 0 HD22 LEU A 57 9.889 6.968 5.333 1.00 0.00 H new ATOM 0 HD23 LEU A 57 9.146 5.438 4.811 1.00 0.00 H new ATOM 884 N TYR A 58 7.594 4.263 2.865 1.00 0.00 N ATOM 885 CA TYR A 58 6.588 3.658 3.711 1.00 0.00 C ATOM 886 C TYR A 58 7.189 3.333 5.065 1.00 0.00 C ATOM 887 O TYR A 58 8.087 2.495 5.169 1.00 0.00 O ATOM 888 CB TYR A 58 6.043 2.389 3.056 1.00 0.00 C ATOM 889 CG TYR A 58 5.520 2.611 1.656 1.00 0.00 C ATOM 890 CD1 TYR A 58 4.250 3.128 1.441 1.00 0.00 C ATOM 891 CD2 TYR A 58 6.303 2.309 0.547 1.00 0.00 C ATOM 892 CE1 TYR A 58 3.772 3.335 0.162 1.00 0.00 C ATOM 893 CE2 TYR A 58 5.833 2.515 -0.733 1.00 0.00 C ATOM 894 CZ TYR A 58 4.567 3.028 -0.921 1.00 0.00 C ATOM 895 OH TYR A 58 4.096 3.234 -2.196 1.00 0.00 O ATOM 0 H TYR A 58 8.141 3.594 2.324 1.00 0.00 H new ATOM 0 HA TYR A 58 5.765 4.360 3.846 1.00 0.00 H new ATOM 0 HB2 TYR A 58 6.832 1.638 3.026 1.00 0.00 H new ATOM 0 HB3 TYR A 58 5.242 1.985 3.675 1.00 0.00 H new ATOM 0 HD1 TYR A 58 3.626 3.372 2.288 1.00 0.00 H new ATOM 0 HD2 TYR A 58 7.295 1.907 0.691 1.00 0.00 H new ATOM 0 HE1 TYR A 58 2.780 3.735 0.011 1.00 0.00 H new ATOM 0 HE2 TYR A 58 6.453 2.276 -1.584 1.00 0.00 H new ATOM 0 HH TYR A 58 4.360 2.483 -2.768 1.00 0.00 H new ATOM 905 N ARG A 59 6.718 4.013 6.096 1.00 0.00 N ATOM 906 CA ARG A 59 7.225 3.779 7.441 1.00 0.00 C ATOM 907 C ARG A 59 6.174 3.086 8.299 1.00 0.00 C ATOM 908 O ARG A 59 5.039 3.554 8.411 1.00 0.00 O ATOM 909 CB ARG A 59 7.672 5.090 8.097 1.00 0.00 C ATOM 910 CG ARG A 59 8.323 4.889 9.460 1.00 0.00 C ATOM 911 CD ARG A 59 8.821 6.197 10.060 1.00 0.00 C ATOM 912 NE ARG A 59 7.734 7.149 10.278 1.00 0.00 N ATOM 913 CZ ARG A 59 7.321 7.551 11.479 1.00 0.00 C ATOM 914 NH1 ARG A 59 7.922 7.113 12.575 1.00 0.00 N ATOM 915 NH2 ARG A 59 6.318 8.410 11.584 1.00 0.00 N ATOM 0 H ARG A 59 5.992 4.726 6.031 1.00 0.00 H new ATOM 0 HA ARG A 59 8.094 3.126 7.362 1.00 0.00 H new ATOM 0 HB2 ARG A 59 8.376 5.597 7.437 1.00 0.00 H new ATOM 0 HB3 ARG A 59 6.809 5.746 8.207 1.00 0.00 H new ATOM 0 HG2 ARG A 59 7.605 4.430 10.139 1.00 0.00 H new ATOM 0 HG3 ARG A 59 9.158 4.195 9.363 1.00 0.00 H new ATOM 0 HD2 ARG A 59 9.321 5.994 11.007 1.00 0.00 H new ATOM 0 HD3 ARG A 59 9.564 6.640 9.397 1.00 0.00 H new ATOM 0 HE ARG A 59 7.261 7.530 9.458 1.00 0.00 H new ATOM 0 HH11 ARG A 59 8.706 6.464 12.502 1.00 0.00 H new ATOM 0 HH12 ARG A 59 7.601 7.424 13.492 1.00 0.00 H new ATOM 0 HH21 ARG A 59 5.860 8.765 10.744 1.00 0.00 H new ATOM 0 HH22 ARG A 59 6.003 8.717 12.505 1.00 0.00 H new ATOM 929 N TYR A 60 6.566 1.969 8.893 1.00 0.00 N ATOM 930 CA TYR A 60 5.687 1.196 9.751 1.00 0.00 C ATOM 931 C TYR A 60 5.938 1.558 11.210 1.00 0.00 C ATOM 932 O TYR A 60 6.919 1.117 11.814 1.00 0.00 O ATOM 933 CB TYR A 60 5.919 -0.302 9.521 1.00 0.00 C ATOM 934 CG TYR A 60 5.032 -1.205 10.353 1.00 0.00 C ATOM 935 CD1 TYR A 60 3.685 -1.346 10.059 1.00 0.00 C ATOM 936 CD2 TYR A 60 5.548 -1.924 11.425 1.00 0.00 C ATOM 937 CE1 TYR A 60 2.875 -2.171 10.809 1.00 0.00 C ATOM 938 CE2 TYR A 60 4.741 -2.752 12.182 1.00 0.00 C ATOM 939 CZ TYR A 60 3.406 -2.874 11.867 1.00 0.00 C ATOM 940 OH TYR A 60 2.595 -3.705 12.605 1.00 0.00 O ATOM 0 H TYR A 60 7.501 1.575 8.793 1.00 0.00 H new ATOM 0 HA TYR A 60 4.650 1.429 9.508 1.00 0.00 H new ATOM 0 HB2 TYR A 60 5.757 -0.525 8.466 1.00 0.00 H new ATOM 0 HB3 TYR A 60 6.961 -0.534 9.740 1.00 0.00 H new ATOM 0 HD1 TYR A 60 3.263 -0.800 9.228 1.00 0.00 H new ATOM 0 HD2 TYR A 60 6.596 -1.834 11.670 1.00 0.00 H new ATOM 0 HE1 TYR A 60 1.827 -2.266 10.567 1.00 0.00 H new ATOM 0 HE2 TYR A 60 5.155 -3.300 13.016 1.00 0.00 H new ATOM 0 HH TYR A 60 3.121 -4.129 13.315 1.00 0.00 H new ATOM 950 N ASP A 61 5.067 2.389 11.760 1.00 0.00 N ATOM 951 CA ASP A 61 5.189 2.804 13.149 1.00 0.00 C ATOM 952 C ASP A 61 4.054 2.196 13.961 1.00 0.00 C ATOM 953 O ASP A 61 2.901 2.233 13.535 1.00 0.00 O ATOM 954 CB ASP A 61 5.163 4.335 13.261 1.00 0.00 C ATOM 955 CG ASP A 61 5.519 4.826 14.653 1.00 0.00 C ATOM 956 OD1 ASP A 61 4.694 4.677 15.576 1.00 0.00 O ATOM 957 OD2 ASP A 61 6.629 5.373 14.834 1.00 0.00 O ATOM 0 H ASP A 61 4.269 2.789 11.267 1.00 0.00 H new ATOM 0 HA ASP A 61 6.143 2.452 13.542 1.00 0.00 H new ATOM 0 HB2 ASP A 61 5.862 4.760 12.540 1.00 0.00 H new ATOM 0 HB3 ASP A 61 4.170 4.698 12.995 1.00 0.00 H new ATOM 962 N PRO A 62 4.370 1.619 15.134 1.00 0.00 N ATOM 963 CA PRO A 62 3.383 0.962 16.011 1.00 0.00 C ATOM 964 C PRO A 62 2.220 1.866 16.447 1.00 0.00 C ATOM 965 O PRO A 62 1.243 1.383 17.021 1.00 0.00 O ATOM 966 CB PRO A 62 4.210 0.548 17.230 1.00 0.00 C ATOM 967 CG PRO A 62 5.610 0.455 16.728 1.00 0.00 C ATOM 968 CD PRO A 62 5.736 1.523 15.682 1.00 0.00 C ATOM 0 HA PRO A 62 2.895 0.140 15.488 1.00 0.00 H new ATOM 0 HB2 PRO A 62 4.126 1.281 18.032 1.00 0.00 H new ATOM 0 HB3 PRO A 62 3.870 -0.406 17.633 1.00 0.00 H new ATOM 0 HG2 PRO A 62 6.327 0.610 17.535 1.00 0.00 H new ATOM 0 HG3 PRO A 62 5.811 -0.531 16.308 1.00 0.00 H new ATOM 0 HD2 PRO A 62 6.066 2.470 16.110 1.00 0.00 H new ATOM 0 HD3 PRO A 62 6.460 1.251 14.914 1.00 0.00 H new ATOM 976 N SER A 63 2.323 3.169 16.200 1.00 0.00 N ATOM 977 CA SER A 63 1.223 4.080 16.501 1.00 0.00 C ATOM 978 C SER A 63 0.140 3.975 15.430 1.00 0.00 C ATOM 979 O SER A 63 -1.003 4.397 15.632 1.00 0.00 O ATOM 980 CB SER A 63 1.725 5.522 16.612 1.00 0.00 C ATOM 981 OG SER A 63 2.423 5.915 15.442 1.00 0.00 O ATOM 0 H SER A 63 3.147 3.614 15.797 1.00 0.00 H new ATOM 0 HA SER A 63 0.795 3.794 17.462 1.00 0.00 H new ATOM 0 HB2 SER A 63 0.881 6.192 16.777 1.00 0.00 H new ATOM 0 HB3 SER A 63 2.380 5.616 17.478 1.00 0.00 H new ATOM 0 HG SER A 63 3.387 5.819 15.588 1.00 0.00 H new ATOM 987 N LEU A 64 0.505 3.398 14.296 1.00 0.00 N ATOM 988 CA LEU A 64 -0.415 3.221 13.186 1.00 0.00 C ATOM 989 C LEU A 64 -0.995 1.810 13.211 1.00 0.00 C ATOM 990 O LEU A 64 -0.752 1.052 14.149 1.00 0.00 O ATOM 991 CB LEU A 64 0.304 3.483 11.861 1.00 0.00 C ATOM 992 CG LEU A 64 0.931 4.874 11.731 1.00 0.00 C ATOM 993 CD1 LEU A 64 1.750 4.978 10.456 1.00 0.00 C ATOM 994 CD2 LEU A 64 -0.144 5.948 11.753 1.00 0.00 C ATOM 0 H LEU A 64 1.444 3.041 14.120 1.00 0.00 H new ATOM 0 HA LEU A 64 -1.233 3.935 13.283 1.00 0.00 H new ATOM 0 HB2 LEU A 64 1.086 2.735 11.735 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -0.406 3.343 11.046 1.00 0.00 H new ATOM 0 HG LEU A 64 1.595 5.027 12.582 1.00 0.00 H new ATOM 0 HD11 LEU A 64 2.186 5.974 10.384 1.00 0.00 H new ATOM 0 HD12 LEU A 64 2.546 4.234 10.473 1.00 0.00 H new ATOM 0 HD13 LEU A 64 1.106 4.801 9.595 1.00 0.00 H new ATOM 0 HD21 LEU A 64 0.320 6.930 11.660 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -0.832 5.791 10.922 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -0.693 5.894 12.693 1.00 0.00 H new ATOM 1006 N SER A 65 -1.751 1.457 12.183 1.00 0.00 N ATOM 1007 CA SER A 65 -2.401 0.156 12.130 1.00 0.00 C ATOM 1008 C SER A 65 -2.896 -0.111 10.713 1.00 0.00 C ATOM 1009 O SER A 65 -2.543 0.611 9.784 1.00 0.00 O ATOM 1010 CB SER A 65 -3.562 0.103 13.133 1.00 0.00 C ATOM 1011 OG SER A 65 -4.088 -1.209 13.255 1.00 0.00 O ATOM 0 H SER A 65 -1.930 2.052 11.374 1.00 0.00 H new ATOM 0 HA SER A 65 -1.683 -0.618 12.401 1.00 0.00 H new ATOM 0 HB2 SER A 65 -3.218 0.450 14.107 1.00 0.00 H new ATOM 0 HB3 SER A 65 -4.351 0.784 12.813 1.00 0.00 H new ATOM 0 HG SER A 65 -3.368 -1.863 13.135 1.00 0.00 H new ATOM 1017 N TYR A 66 -3.719 -1.135 10.554 1.00 0.00 N ATOM 1018 CA TYR A 66 -4.219 -1.518 9.240 1.00 0.00 C ATOM 1019 C TYR A 66 -5.187 -0.471 8.708 1.00 0.00 C ATOM 1020 O TYR A 66 -5.251 -0.223 7.506 1.00 0.00 O ATOM 1021 CB TYR A 66 -4.901 -2.885 9.307 1.00 0.00 C ATOM 1022 CG TYR A 66 -4.006 -3.973 9.850 1.00 0.00 C ATOM 1023 CD1 TYR A 66 -2.970 -4.492 9.085 1.00 0.00 C ATOM 1024 CD2 TYR A 66 -4.189 -4.472 11.134 1.00 0.00 C ATOM 1025 CE1 TYR A 66 -2.141 -5.477 9.583 1.00 0.00 C ATOM 1026 CE2 TYR A 66 -3.367 -5.460 11.639 1.00 0.00 C ATOM 1027 CZ TYR A 66 -2.343 -5.956 10.860 1.00 0.00 C ATOM 1028 OH TYR A 66 -1.515 -6.934 11.361 1.00 0.00 O ATOM 0 H TYR A 66 -4.057 -1.718 11.320 1.00 0.00 H new ATOM 0 HA TYR A 66 -3.372 -1.583 8.557 1.00 0.00 H new ATOM 0 HB2 TYR A 66 -5.790 -2.809 9.933 1.00 0.00 H new ATOM 0 HB3 TYR A 66 -5.237 -3.165 8.309 1.00 0.00 H new ATOM 0 HD1 TYR A 66 -2.810 -4.119 8.084 1.00 0.00 H new ATOM 0 HD2 TYR A 66 -4.987 -4.081 11.747 1.00 0.00 H new ATOM 0 HE1 TYR A 66 -1.339 -5.870 8.976 1.00 0.00 H new ATOM 0 HE2 TYR A 66 -3.525 -5.842 12.637 1.00 0.00 H new ATOM 0 HH TYR A 66 -1.791 -7.160 12.274 1.00 0.00 H new ATOM 1038 N ASN A 67 -5.936 0.146 9.611 1.00 0.00 N ATOM 1039 CA ASN A 67 -6.895 1.171 9.220 1.00 0.00 C ATOM 1040 C ASN A 67 -6.281 2.565 9.344 1.00 0.00 C ATOM 1041 O ASN A 67 -6.713 3.504 8.676 1.00 0.00 O ATOM 1042 CB ASN A 67 -8.161 1.074 10.077 1.00 0.00 C ATOM 1043 CG ASN A 67 -9.309 1.898 9.524 1.00 0.00 C ATOM 1044 OD1 ASN A 67 -10.104 2.458 10.276 1.00 0.00 O ATOM 1045 ND2 ASN A 67 -9.420 1.962 8.204 1.00 0.00 N ATOM 0 H ASN A 67 -5.899 -0.043 10.613 1.00 0.00 H new ATOM 0 HA ASN A 67 -7.163 1.004 8.177 1.00 0.00 H new ATOM 0 HB2 ASN A 67 -8.469 0.031 10.146 1.00 0.00 H new ATOM 0 HB3 ASN A 67 -7.935 1.407 11.090 1.00 0.00 H new ATOM 0 HD21 ASN A 67 -10.184 2.489 7.781 1.00 0.00 H new ATOM 0 HD22 ASN A 67 -8.741 1.484 7.611 1.00 0.00 H new ATOM 1052 N GLN A 68 -5.265 2.690 10.193 1.00 0.00 N ATOM 1053 CA GLN A 68 -4.592 3.970 10.392 1.00 0.00 C ATOM 1054 C GLN A 68 -3.473 4.148 9.375 1.00 0.00 C ATOM 1055 O GLN A 68 -2.502 3.390 9.362 1.00 0.00 O ATOM 1056 CB GLN A 68 -4.032 4.096 11.813 1.00 0.00 C ATOM 1057 CG GLN A 68 -5.081 4.393 12.878 1.00 0.00 C ATOM 1058 CD GLN A 68 -5.977 3.212 13.191 1.00 0.00 C ATOM 1059 OE1 GLN A 68 -7.027 3.029 12.578 1.00 0.00 O ATOM 1060 NE2 GLN A 68 -5.560 2.402 14.148 1.00 0.00 N ATOM 0 H GLN A 68 -4.891 1.924 10.752 1.00 0.00 H new ATOM 0 HA GLN A 68 -5.334 4.756 10.249 1.00 0.00 H new ATOM 0 HB2 GLN A 68 -3.520 3.169 12.073 1.00 0.00 H new ATOM 0 HB3 GLN A 68 -3.283 4.888 11.827 1.00 0.00 H new ATOM 0 HG2 GLN A 68 -4.579 4.710 13.792 1.00 0.00 H new ATOM 0 HG3 GLN A 68 -5.697 5.229 12.546 1.00 0.00 H new ATOM 0 HE21 GLN A 68 -4.682 2.592 14.631 1.00 0.00 H new ATOM 0 HE22 GLN A 68 -6.116 1.586 14.404 1.00 0.00 H new ATOM 1069 N THR A 69 -3.616 5.157 8.537 1.00 0.00 N ATOM 1070 CA THR A 69 -2.687 5.390 7.450 1.00 0.00 C ATOM 1071 C THR A 69 -1.942 6.726 7.645 1.00 0.00 C ATOM 1072 O THR A 69 -1.625 7.107 8.777 1.00 0.00 O ATOM 1073 CB THR A 69 -3.444 5.347 6.095 1.00 0.00 C ATOM 1074 OG1 THR A 69 -2.539 5.468 4.988 1.00 0.00 O ATOM 1075 CG2 THR A 69 -4.496 6.443 6.019 1.00 0.00 C ATOM 0 H THR A 69 -4.376 5.835 8.591 1.00 0.00 H new ATOM 0 HA THR A 69 -1.935 4.601 7.445 1.00 0.00 H new ATOM 0 HB THR A 69 -3.940 4.378 6.035 1.00 0.00 H new ATOM 0 HG1 THR A 69 -2.917 6.079 4.321 1.00 0.00 H new ATOM 0 HG21 THR A 69 -5.010 6.388 5.059 1.00 0.00 H new ATOM 0 HG22 THR A 69 -5.218 6.311 6.825 1.00 0.00 H new ATOM 0 HG23 THR A 69 -4.015 7.416 6.118 1.00 0.00 H new ATOM 1083 N ASN A 70 -1.679 7.430 6.552 1.00 0.00 N ATOM 1084 CA ASN A 70 -0.833 8.616 6.570 1.00 0.00 C ATOM 1085 C ASN A 70 -1.663 9.896 6.572 1.00 0.00 C ATOM 1086 O ASN A 70 -2.852 9.872 6.247 1.00 0.00 O ATOM 1087 CB ASN A 70 0.093 8.603 5.347 1.00 0.00 C ATOM 1088 CG ASN A 70 -0.658 8.683 4.027 1.00 0.00 C ATOM 1089 OD1 ASN A 70 -1.068 7.669 3.472 1.00 0.00 O ATOM 1090 ND2 ASN A 70 -0.834 9.892 3.513 1.00 0.00 N ATOM 0 H ASN A 70 -2.045 7.196 5.629 1.00 0.00 H new ATOM 0 HA ASN A 70 -0.242 8.597 7.486 1.00 0.00 H new ATOM 0 HB2 ASN A 70 0.786 9.442 5.415 1.00 0.00 H new ATOM 0 HB3 ASN A 70 0.692 7.692 5.362 1.00 0.00 H new ATOM 0 HD21 ASN A 70 -1.325 10.002 2.626 1.00 0.00 H new ATOM 0 HD22 ASN A 70 -0.478 10.712 4.005 1.00 0.00 H new ATOM 1097 N PRO A 71 -1.034 11.034 6.947 1.00 0.00 N ATOM 1098 CA PRO A 71 -1.687 12.347 6.993 1.00 0.00 C ATOM 1099 C PRO A 71 -2.433 12.682 5.703 1.00 0.00 C ATOM 1100 O PRO A 71 -2.048 12.238 4.616 1.00 0.00 O ATOM 1101 CB PRO A 71 -0.528 13.335 7.212 1.00 0.00 C ATOM 1102 CG PRO A 71 0.722 12.542 7.030 1.00 0.00 C ATOM 1103 CD PRO A 71 0.369 11.127 7.373 1.00 0.00 C ATOM 0 HA PRO A 71 -2.445 12.383 7.776 1.00 0.00 H new ATOM 0 HB2 PRO A 71 -0.576 14.158 6.499 1.00 0.00 H new ATOM 0 HB3 PRO A 71 -0.571 13.774 8.209 1.00 0.00 H new ATOM 0 HG2 PRO A 71 1.085 12.616 6.005 1.00 0.00 H new ATOM 0 HG3 PRO A 71 1.517 12.913 7.677 1.00 0.00 H new ATOM 0 HD2 PRO A 71 1.001 10.412 6.846 1.00 0.00 H new ATOM 0 HD3 PRO A 71 0.483 10.928 8.439 1.00 0.00 H new ATOM 1111 N THR A 72 -3.502 13.463 5.843 1.00 0.00 N ATOM 1112 CA THR A 72 -4.372 13.840 4.730 1.00 0.00 C ATOM 1113 C THR A 72 -5.257 12.667 4.296 1.00 0.00 C ATOM 1114 O THR A 72 -6.476 12.813 4.176 1.00 0.00 O ATOM 1115 CB THR A 72 -3.568 14.371 3.523 1.00 0.00 C ATOM 1116 OG1 THR A 72 -2.706 15.435 3.946 1.00 0.00 O ATOM 1117 CG2 THR A 72 -4.493 14.875 2.421 1.00 0.00 C ATOM 0 H THR A 72 -3.791 13.855 6.739 1.00 0.00 H new ATOM 0 HA THR A 72 -5.011 14.647 5.090 1.00 0.00 H new ATOM 0 HB THR A 72 -2.975 13.548 3.124 1.00 0.00 H new ATOM 0 HG1 THR A 72 -1.850 15.370 3.474 1.00 0.00 H new ATOM 0 HG21 THR A 72 -3.897 15.242 1.585 1.00 0.00 H new ATOM 0 HG22 THR A 72 -5.132 14.060 2.081 1.00 0.00 H new ATOM 0 HG23 THR A 72 -5.113 15.684 2.808 1.00 0.00 H new ATOM 1125 N GLY A 73 -4.651 11.504 4.091 1.00 0.00 N ATOM 1126 CA GLY A 73 -5.404 10.335 3.689 1.00 0.00 C ATOM 1127 C GLY A 73 -5.147 9.954 2.246 1.00 0.00 C ATOM 1128 O GLY A 73 -5.622 10.620 1.324 1.00 0.00 O ATOM 0 H GLY A 73 -3.648 11.351 4.197 1.00 0.00 H new ATOM 0 HA2 GLY A 73 -5.143 9.497 4.336 1.00 0.00 H new ATOM 0 HA3 GLY A 73 -6.468 10.525 3.828 1.00 0.00 H new ATOM 1132 N CYS A 74 -4.386 8.890 2.043 1.00 0.00 N ATOM 1133 CA CYS A 74 -4.084 8.417 0.702 1.00 0.00 C ATOM 1134 C CYS A 74 -4.352 6.920 0.589 1.00 0.00 C ATOM 1135 O CYS A 74 -3.476 6.098 0.844 1.00 0.00 O ATOM 1136 CB CYS A 74 -2.630 8.730 0.343 1.00 0.00 C ATOM 1137 SG CYS A 74 -2.229 10.493 0.400 1.00 0.00 S ATOM 0 H CYS A 74 -3.966 8.338 2.791 1.00 0.00 H new ATOM 0 HA CYS A 74 -4.735 8.935 -0.002 1.00 0.00 H new ATOM 0 HB2 CYS A 74 -1.973 8.195 1.028 1.00 0.00 H new ATOM 0 HB3 CYS A 74 -2.423 8.352 -0.658 1.00 0.00 H new ATOM 0 HG CYS A 74 -0.941 10.648 0.316 1.00 0.00 H new ATOM 1143 N LEU A 75 -5.577 6.578 0.217 1.00 0.00 N ATOM 1144 CA LEU A 75 -5.990 5.186 0.098 1.00 0.00 C ATOM 1145 C LEU A 75 -6.836 5.003 -1.152 1.00 0.00 C ATOM 1146 O LEU A 75 -7.501 5.937 -1.597 1.00 0.00 O ATOM 1147 CB LEU A 75 -6.774 4.767 1.348 1.00 0.00 C ATOM 1148 CG LEU A 75 -8.045 5.576 1.622 1.00 0.00 C ATOM 1149 CD1 LEU A 75 -9.276 4.861 1.083 1.00 0.00 C ATOM 1150 CD2 LEU A 75 -8.189 5.855 3.107 1.00 0.00 C ATOM 0 H LEU A 75 -6.309 7.252 -0.010 1.00 0.00 H new ATOM 0 HA LEU A 75 -5.107 4.553 0.014 1.00 0.00 H new ATOM 0 HB2 LEU A 75 -7.045 3.716 1.252 1.00 0.00 H new ATOM 0 HB3 LEU A 75 -6.117 4.849 2.214 1.00 0.00 H new ATOM 0 HG LEU A 75 -7.959 6.529 1.101 1.00 0.00 H new ATOM 0 HD11 LEU A 75 -10.164 5.458 1.291 1.00 0.00 H new ATOM 0 HD12 LEU A 75 -9.175 4.724 0.006 1.00 0.00 H new ATOM 0 HD13 LEU A 75 -9.372 3.888 1.565 1.00 0.00 H new ATOM 0 HD21 LEU A 75 -9.098 6.431 3.283 1.00 0.00 H new ATOM 0 HD22 LEU A 75 -8.246 4.912 3.651 1.00 0.00 H new ATOM 0 HD23 LEU A 75 -7.327 6.423 3.456 1.00 0.00 H new ATOM 1162 N TYR A 76 -6.805 3.813 -1.725 1.00 0.00 N ATOM 1163 CA TYR A 76 -7.563 3.554 -2.936 1.00 0.00 C ATOM 1164 C TYR A 76 -9.001 3.187 -2.590 1.00 0.00 C ATOM 1165 O TYR A 76 -9.280 2.073 -2.144 1.00 0.00 O ATOM 1166 CB TYR A 76 -6.905 2.444 -3.761 1.00 0.00 C ATOM 1167 CG TYR A 76 -7.507 2.273 -5.139 1.00 0.00 C ATOM 1168 CD1 TYR A 76 -7.120 3.097 -6.188 1.00 0.00 C ATOM 1169 CD2 TYR A 76 -8.457 1.291 -5.389 1.00 0.00 C ATOM 1170 CE1 TYR A 76 -7.665 2.948 -7.449 1.00 0.00 C ATOM 1171 CE2 TYR A 76 -9.006 1.136 -6.647 1.00 0.00 C ATOM 1172 CZ TYR A 76 -8.608 1.968 -7.674 1.00 0.00 C ATOM 1173 OH TYR A 76 -9.155 1.818 -8.931 1.00 0.00 O ATOM 0 H TYR A 76 -6.269 3.018 -1.376 1.00 0.00 H new ATOM 0 HA TYR A 76 -7.572 4.462 -3.539 1.00 0.00 H new ATOM 0 HB2 TYR A 76 -5.842 2.661 -3.863 1.00 0.00 H new ATOM 0 HB3 TYR A 76 -6.988 1.502 -3.218 1.00 0.00 H new ATOM 0 HD1 TYR A 76 -6.382 3.866 -6.015 1.00 0.00 H new ATOM 0 HD2 TYR A 76 -8.771 0.639 -4.588 1.00 0.00 H new ATOM 0 HE1 TYR A 76 -7.354 3.596 -8.255 1.00 0.00 H new ATOM 0 HE2 TYR A 76 -9.743 0.367 -6.826 1.00 0.00 H new ATOM 0 HH TYR A 76 -9.802 1.082 -8.920 1.00 0.00 H new ATOM 1183 N ASN A 77 -9.901 4.143 -2.762 1.00 0.00 N ATOM 1184 CA ASN A 77 -11.317 3.918 -2.506 1.00 0.00 C ATOM 1185 C ASN A 77 -11.964 3.271 -3.727 1.00 0.00 C ATOM 1186 O ASN A 77 -11.980 3.866 -4.802 1.00 0.00 O ATOM 1187 CB ASN A 77 -12.018 5.247 -2.196 1.00 0.00 C ATOM 1188 CG ASN A 77 -13.410 5.067 -1.613 1.00 0.00 C ATOM 1189 OD1 ASN A 77 -14.337 5.804 -1.951 1.00 0.00 O ATOM 1190 ND2 ASN A 77 -13.561 4.118 -0.700 1.00 0.00 N ATOM 0 H ASN A 77 -9.676 5.086 -3.079 1.00 0.00 H new ATOM 0 HA ASN A 77 -11.418 3.255 -1.647 1.00 0.00 H new ATOM 0 HB2 ASN A 77 -11.408 5.817 -1.495 1.00 0.00 H new ATOM 0 HB3 ASN A 77 -12.087 5.836 -3.111 1.00 0.00 H new ATOM 0 HD21 ASN A 77 -14.467 3.980 -0.253 1.00 0.00 H new ATOM 0 HD22 ASN A 77 -12.771 3.526 -0.444 1.00 0.00 H new