USER MOD reduce.3.24.130724 H: found=0, std=0, add=452, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 453 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 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 158:sc= 1.42 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 CYS SG : rot 103:sc= 1.41 USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=-0.029) USER MOD Single : A 28 THR OG1 : rot 180:sc= -0.77 USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.0083 USER MOD Single : A 43 GLN : amide:sc= 0.571 K(o=0.57,f=-6.1!) USER MOD Single : A 49 HIS : no HE2:sc= -0.47 K(o=-0.47,f=-2) USER MOD Single : A 53 GLN : amide:sc= 0 X(o=0,f=-0.0019) USER MOD Single : A 57 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0361) USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 66 HIS : no HE2:sc= -4.31! K(o=-4.3!,f=-2.4) USER MOD ----------------------------------------------------------------- ATOM 118 N ARG A 11 2.874 -7.164 3.089 1.00 0.00 N ATOM 119 CA ARG A 11 1.484 -6.727 3.104 1.00 0.00 C ATOM 120 C ARG A 11 1.128 -6.002 1.810 1.00 0.00 C ATOM 121 O ARG A 11 1.599 -4.893 1.558 1.00 0.00 O ATOM 122 CB ARG A 11 1.227 -5.811 4.302 1.00 0.00 C ATOM 123 CG ARG A 11 0.748 -6.548 5.542 1.00 0.00 C ATOM 124 CD ARG A 11 -0.770 -6.647 5.579 1.00 0.00 C ATOM 125 NE ARG A 11 -1.254 -7.124 6.872 1.00 0.00 N ATOM 126 CZ ARG A 11 -1.212 -8.397 7.249 1.00 0.00 C ATOM 127 NH1 ARG A 11 -0.708 -9.316 6.436 1.00 0.00 N ATOM 128 NH2 ARG A 11 -1.673 -8.753 8.441 1.00 0.00 N ATOM 0 HA ARG A 11 0.853 -7.611 3.190 1.00 0.00 H new ATOM 0 HB2 ARG A 11 2.145 -5.274 4.541 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.484 -5.064 4.024 1.00 0.00 H new ATOM 0 HG2 ARG A 11 1.180 -7.549 5.562 1.00 0.00 H new ATOM 0 HG3 ARG A 11 1.102 -6.031 6.434 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -1.203 -5.669 5.368 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -1.109 -7.322 4.793 1.00 0.00 H new ATOM 0 HE ARG A 11 -1.646 -6.442 7.521 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -0.352 -9.046 5.519 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -0.677 -10.293 6.728 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -2.060 -8.049 9.069 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -1.640 -9.731 8.729 1.00 0.00 H new ATOM 142 N ARG A 12 0.294 -6.636 0.992 1.00 0.00 N ATOM 143 CA ARG A 12 -0.124 -6.052 -0.276 1.00 0.00 C ATOM 144 C ARG A 12 -1.529 -5.467 -0.169 1.00 0.00 C ATOM 145 O ARG A 12 -2.374 -5.984 0.560 1.00 0.00 O ATOM 146 CB ARG A 12 -0.081 -7.105 -1.386 1.00 0.00 C ATOM 147 CG ARG A 12 0.046 -6.516 -2.781 1.00 0.00 C ATOM 148 CD ARG A 12 0.035 -7.600 -3.847 1.00 0.00 C ATOM 149 NE ARG A 12 1.372 -8.122 -4.111 1.00 0.00 N ATOM 150 CZ ARG A 12 1.932 -9.098 -3.405 1.00 0.00 C ATOM 151 NH1 ARG A 12 1.273 -9.655 -2.398 1.00 0.00 N ATOM 152 NH2 ARG A 12 3.155 -9.519 -3.706 1.00 0.00 N ATOM 0 H ARG A 12 -0.105 -7.554 1.185 1.00 0.00 H new ATOM 0 HA ARG A 12 0.568 -5.247 -0.522 1.00 0.00 H new ATOM 0 HB2 ARG A 12 0.759 -7.776 -1.206 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -0.987 -7.709 -1.337 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -0.774 -5.821 -2.959 1.00 0.00 H new ATOM 0 HG3 ARG A 12 0.971 -5.943 -2.852 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -0.616 -8.415 -3.529 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -0.385 -7.198 -4.769 1.00 0.00 H new ATOM 0 HE ARG A 12 1.905 -7.715 -4.879 1.00 0.00 H new ATOM 0 HH11 ARG A 12 0.334 -9.334 -2.164 1.00 0.00 H new ATOM 0 HH12 ARG A 12 1.706 -10.404 -1.858 1.00 0.00 H new ATOM 0 HH21 ARG A 12 3.665 -9.093 -4.480 1.00 0.00 H new ATOM 0 HH22 ARG A 12 3.584 -10.268 -3.163 1.00 0.00 H new ATOM 166 N VAL A 13 -1.771 -4.384 -0.903 1.00 0.00 N ATOM 167 CA VAL A 13 -3.073 -3.728 -0.890 1.00 0.00 C ATOM 168 C VAL A 13 -3.331 -2.998 -2.203 1.00 0.00 C ATOM 169 O VAL A 13 -2.495 -3.004 -3.106 1.00 0.00 O ATOM 170 CB VAL A 13 -3.186 -2.727 0.274 1.00 0.00 C ATOM 171 CG1 VAL A 13 -3.008 -3.435 1.608 1.00 0.00 C ATOM 172 CG2 VAL A 13 -2.167 -1.608 0.114 1.00 0.00 C ATOM 0 H VAL A 13 -1.083 -3.943 -1.513 1.00 0.00 H new ATOM 0 HA VAL A 13 -3.821 -4.510 -0.759 1.00 0.00 H new ATOM 0 HB VAL A 13 -4.183 -2.286 0.256 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -3.091 -2.711 2.418 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -3.779 -4.197 1.721 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -2.026 -3.906 1.642 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -2.261 -0.909 0.945 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -1.162 -2.030 0.106 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.348 -1.083 -0.824 1.00 0.00 H new ATOM 182 N LYS A 14 -4.497 -2.366 -2.302 1.00 0.00 N ATOM 183 CA LYS A 14 -4.867 -1.627 -3.503 1.00 0.00 C ATOM 184 C LYS A 14 -5.724 -0.414 -3.154 1.00 0.00 C ATOM 185 O LYS A 14 -6.514 -0.450 -2.209 1.00 0.00 O ATOM 186 CB LYS A 14 -5.624 -2.537 -4.473 1.00 0.00 C ATOM 187 CG LYS A 14 -6.252 -1.794 -5.640 1.00 0.00 C ATOM 188 CD LYS A 14 -7.448 -2.545 -6.201 1.00 0.00 C ATOM 189 CE LYS A 14 -7.033 -3.505 -7.306 1.00 0.00 C ATOM 190 NZ LYS A 14 -8.023 -4.605 -7.485 1.00 0.00 N ATOM 0 H LYS A 14 -5.201 -2.351 -1.564 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.952 -1.277 -3.981 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.939 -3.291 -4.860 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -6.405 -3.066 -3.927 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -6.564 -0.802 -5.315 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.509 -1.653 -6.425 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -7.939 -3.099 -5.401 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -8.176 -1.833 -6.590 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -6.926 -2.957 -8.242 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -6.057 -3.929 -7.071 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -7.705 -5.238 -8.246 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -8.107 -5.144 -6.599 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -8.949 -4.202 -7.734 1.00 0.00 H new ATOM 204 N THR A 15 -5.564 0.659 -3.921 1.00 0.00 N ATOM 205 CA THR A 15 -6.323 1.882 -3.693 1.00 0.00 C ATOM 206 C THR A 15 -7.739 1.763 -4.245 1.00 0.00 C ATOM 207 O THR A 15 -7.946 1.793 -5.458 1.00 0.00 O ATOM 208 CB THR A 15 -5.635 3.100 -4.338 1.00 0.00 C ATOM 209 OG1 THR A 15 -5.544 2.917 -5.755 1.00 0.00 O ATOM 210 CG2 THR A 15 -4.242 3.304 -3.759 1.00 0.00 C ATOM 0 H THR A 15 -4.915 0.706 -4.706 1.00 0.00 H new ATOM 0 HA THR A 15 -6.367 2.028 -2.614 1.00 0.00 H new ATOM 0 HB THR A 15 -6.235 3.984 -4.123 1.00 0.00 H new ATOM 0 HG1 THR A 15 -5.450 3.789 -6.192 1.00 0.00 H new ATOM 0 HG21 THR A 15 -3.776 4.170 -4.229 1.00 0.00 H new ATOM 0 HG22 THR A 15 -4.315 3.471 -2.684 1.00 0.00 H new ATOM 0 HG23 THR A 15 -3.636 2.418 -3.948 1.00 0.00 H new ATOM 218 N ILE A 16 -8.709 1.626 -3.348 1.00 0.00 N ATOM 219 CA ILE A 16 -10.106 1.503 -3.746 1.00 0.00 C ATOM 220 C ILE A 16 -10.735 2.873 -3.976 1.00 0.00 C ATOM 221 O ILE A 16 -11.834 2.980 -4.520 1.00 0.00 O ATOM 222 CB ILE A 16 -10.928 0.744 -2.690 1.00 0.00 C ATOM 223 CG1 ILE A 16 -10.647 1.304 -1.293 1.00 0.00 C ATOM 224 CG2 ILE A 16 -10.614 -0.744 -2.741 1.00 0.00 C ATOM 225 CD1 ILE A 16 -11.657 0.870 -0.254 1.00 0.00 C ATOM 0 H ILE A 16 -8.553 1.597 -2.340 1.00 0.00 H new ATOM 0 HA ILE A 16 -10.119 0.939 -4.678 1.00 0.00 H new ATOM 0 HB ILE A 16 -11.987 0.880 -2.911 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -9.653 0.987 -0.977 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -10.634 2.393 -1.343 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -11.204 -1.266 -1.988 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -10.860 -1.134 -3.729 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -9.553 -0.899 -2.543 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -11.395 1.304 0.711 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -12.650 1.210 -0.548 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -11.654 -0.217 -0.176 1.00 0.00 H new ATOM 237 N TYR A 17 -10.029 3.918 -3.560 1.00 0.00 N ATOM 238 CA TYR A 17 -10.518 5.283 -3.718 1.00 0.00 C ATOM 239 C TYR A 17 -9.420 6.195 -4.256 1.00 0.00 C ATOM 240 O TYR A 17 -8.236 5.864 -4.195 1.00 0.00 O ATOM 241 CB TYR A 17 -11.035 5.821 -2.383 1.00 0.00 C ATOM 242 CG TYR A 17 -12.148 4.990 -1.785 1.00 0.00 C ATOM 243 CD1 TYR A 17 -13.199 4.532 -2.570 1.00 0.00 C ATOM 244 CD2 TYR A 17 -12.149 4.663 -0.435 1.00 0.00 C ATOM 245 CE1 TYR A 17 -14.218 3.774 -2.029 1.00 0.00 C ATOM 246 CE2 TYR A 17 -13.163 3.904 0.116 1.00 0.00 C ATOM 247 CZ TYR A 17 -14.196 3.461 -0.685 1.00 0.00 C ATOM 248 OH TYR A 17 -15.209 2.706 -0.141 1.00 0.00 O ATOM 0 H TYR A 17 -9.116 3.846 -3.111 1.00 0.00 H new ATOM 0 HA TYR A 17 -11.338 5.267 -4.436 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -10.208 5.868 -1.675 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -11.391 6.841 -2.525 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -13.219 4.773 -3.622 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -11.343 5.008 0.195 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -15.028 3.428 -2.654 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -13.148 3.659 1.168 1.00 0.00 H new ATOM 0 HH TYR A 17 -15.042 2.575 0.816 1.00 0.00 H new ATOM 258 N ASP A 18 -9.823 7.347 -4.783 1.00 0.00 N ATOM 259 CA ASP A 18 -8.875 8.310 -5.331 1.00 0.00 C ATOM 260 C ASP A 18 -8.352 9.240 -4.240 1.00 0.00 C ATOM 261 O ASP A 18 -9.129 9.808 -3.471 1.00 0.00 O ATOM 262 CB ASP A 18 -9.533 9.129 -6.443 1.00 0.00 C ATOM 263 CG ASP A 18 -10.913 9.623 -6.059 1.00 0.00 C ATOM 264 OD1 ASP A 18 -11.049 10.214 -4.967 1.00 0.00 O ATOM 265 OD2 ASP A 18 -11.857 9.421 -6.851 1.00 0.00 O ATOM 0 H ASP A 18 -10.799 7.636 -4.842 1.00 0.00 H new ATOM 0 HA ASP A 18 -8.033 7.757 -5.747 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -8.899 9.982 -6.685 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -9.606 8.520 -7.344 1.00 0.00 H new ATOM 270 N CYS A 19 -7.034 9.387 -4.178 1.00 0.00 N ATOM 271 CA CYS A 19 -6.407 10.246 -3.179 1.00 0.00 C ATOM 272 C CYS A 19 -5.286 11.074 -3.800 1.00 0.00 C ATOM 273 O CYS A 19 -4.274 10.531 -4.242 1.00 0.00 O ATOM 274 CB CYS A 19 -5.858 9.406 -2.026 1.00 0.00 C ATOM 275 SG CYS A 19 -5.799 10.275 -0.441 1.00 0.00 S ATOM 0 H CYS A 19 -6.378 8.923 -4.807 1.00 0.00 H new ATOM 0 HA CYS A 19 -7.166 10.927 -2.793 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -6.474 8.513 -1.916 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -4.853 9.070 -2.282 1.00 0.00 H new ATOM 0 HG CYS A 19 -6.790 9.886 0.304 1.00 0.00 H new ATOM 281 N GLN A 20 -5.476 12.388 -3.832 1.00 0.00 N ATOM 282 CA GLN A 20 -4.481 13.290 -4.401 1.00 0.00 C ATOM 283 C GLN A 20 -3.679 13.980 -3.302 1.00 0.00 C ATOM 284 O GLN A 20 -3.931 15.138 -2.970 1.00 0.00 O ATOM 285 CB GLN A 20 -5.159 14.336 -5.288 1.00 0.00 C ATOM 286 CG GLN A 20 -5.627 13.788 -6.625 1.00 0.00 C ATOM 287 CD GLN A 20 -5.812 14.873 -7.668 1.00 0.00 C ATOM 288 OE1 GLN A 20 -6.530 15.848 -7.447 1.00 0.00 O ATOM 289 NE2 GLN A 20 -5.161 14.709 -8.815 1.00 0.00 N ATOM 0 H GLN A 20 -6.309 12.852 -3.471 1.00 0.00 H new ATOM 0 HA GLN A 20 -3.796 12.698 -5.008 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -6.014 14.752 -4.756 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -4.463 15.157 -5.464 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -4.902 13.060 -6.989 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -6.569 13.258 -6.486 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -4.576 13.885 -8.956 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -5.246 15.407 -9.554 1.00 0.00 H new ATOM 298 N ALA A 21 -2.713 13.260 -2.742 1.00 0.00 N ATOM 299 CA ALA A 21 -1.873 13.804 -1.681 1.00 0.00 C ATOM 300 C ALA A 21 -1.566 15.277 -1.926 1.00 0.00 C ATOM 301 O ALA A 21 -1.273 15.682 -3.051 1.00 0.00 O ATOM 302 CB ALA A 21 -0.583 13.004 -1.568 1.00 0.00 C ATOM 0 H ALA A 21 -2.492 12.299 -3.005 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.419 13.726 -0.741 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.035 13.420 -0.772 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.818 11.965 -1.338 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.041 13.053 -2.512 1.00 0.00 H new ATOM 308 N ASP A 22 -1.634 16.074 -0.865 1.00 0.00 N ATOM 309 CA ASP A 22 -1.362 17.504 -0.964 1.00 0.00 C ATOM 310 C ASP A 22 0.087 17.808 -0.595 1.00 0.00 C ATOM 311 O ASP A 22 0.702 18.716 -1.153 1.00 0.00 O ATOM 312 CB ASP A 22 -2.309 18.289 -0.055 1.00 0.00 C ATOM 313 CG ASP A 22 -2.321 19.771 -0.373 1.00 0.00 C ATOM 314 OD1 ASP A 22 -2.495 20.122 -1.559 1.00 0.00 O ATOM 315 OD2 ASP A 22 -2.154 20.580 0.563 1.00 0.00 O ATOM 0 H ASP A 22 -1.875 15.754 0.073 1.00 0.00 H new ATOM 0 HA ASP A 22 -1.527 17.810 -1.997 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -3.318 17.891 -0.156 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -2.012 18.146 0.984 1.00 0.00 H new ATOM 320 N ASN A 23 0.624 17.044 0.350 1.00 0.00 N ATOM 321 CA ASN A 23 2.000 17.234 0.795 1.00 0.00 C ATOM 322 C ASN A 23 2.917 16.173 0.194 1.00 0.00 C ATOM 323 O ASN A 23 2.539 15.008 0.068 1.00 0.00 O ATOM 324 CB ASN A 23 2.076 17.182 2.322 1.00 0.00 C ATOM 325 CG ASN A 23 1.876 18.545 2.958 1.00 0.00 C ATOM 326 OD1 ASN A 23 2.662 19.466 2.737 1.00 0.00 O ATOM 327 ND2 ASN A 23 0.818 18.678 3.751 1.00 0.00 N ATOM 0 H ASN A 23 0.128 16.288 0.822 1.00 0.00 H new ATOM 0 HA ASN A 23 2.334 18.214 0.454 1.00 0.00 H new ATOM 0 HB2 ASN A 23 1.318 16.494 2.698 1.00 0.00 H new ATOM 0 HB3 ASN A 23 3.045 16.783 2.621 1.00 0.00 H new ATOM 0 HD21 ASN A 23 0.631 19.572 4.206 1.00 0.00 H new ATOM 0 HD22 ASN A 23 0.193 17.886 3.905 1.00 0.00 H new ATOM 334 N ASP A 24 4.125 16.585 -0.176 1.00 0.00 N ATOM 335 CA ASP A 24 5.098 15.671 -0.763 1.00 0.00 C ATOM 336 C ASP A 24 5.234 14.406 0.081 1.00 0.00 C ATOM 337 O ASP A 24 5.350 13.302 -0.452 1.00 0.00 O ATOM 338 CB ASP A 24 6.459 16.357 -0.897 1.00 0.00 C ATOM 339 CG ASP A 24 7.134 16.571 0.443 1.00 0.00 C ATOM 340 OD1 ASP A 24 7.873 15.668 0.885 1.00 0.00 O ATOM 341 OD2 ASP A 24 6.923 17.643 1.049 1.00 0.00 O ATOM 0 H ASP A 24 4.454 17.546 -0.080 1.00 0.00 H new ATOM 0 HA ASP A 24 4.742 15.389 -1.754 1.00 0.00 H new ATOM 0 HB2 ASP A 24 7.106 15.753 -1.534 1.00 0.00 H new ATOM 0 HB3 ASP A 24 6.330 17.319 -1.393 1.00 0.00 H new ATOM 346 N ASP A 25 5.220 14.576 1.397 1.00 0.00 N ATOM 347 CA ASP A 25 5.341 13.449 2.315 1.00 0.00 C ATOM 348 C ASP A 25 4.294 12.384 2.009 1.00 0.00 C ATOM 349 O ASP A 25 4.582 11.188 2.048 1.00 0.00 O ATOM 350 CB ASP A 25 5.196 13.924 3.762 1.00 0.00 C ATOM 351 CG ASP A 25 6.181 15.021 4.113 1.00 0.00 C ATOM 352 OD1 ASP A 25 7.375 14.877 3.778 1.00 0.00 O ATOM 353 OD2 ASP A 25 5.757 16.026 4.724 1.00 0.00 O ATOM 0 H ASP A 25 5.126 15.483 1.853 1.00 0.00 H new ATOM 0 HA ASP A 25 6.330 13.009 2.183 1.00 0.00 H new ATOM 0 HB2 ASP A 25 4.181 14.287 3.922 1.00 0.00 H new ATOM 0 HB3 ASP A 25 5.343 13.079 4.435 1.00 0.00 H new ATOM 358 N GLU A 26 3.078 12.827 1.705 1.00 0.00 N ATOM 359 CA GLU A 26 1.988 11.910 1.393 1.00 0.00 C ATOM 360 C GLU A 26 2.138 11.343 -0.016 1.00 0.00 C ATOM 361 O GLU A 26 2.636 12.017 -0.918 1.00 0.00 O ATOM 362 CB GLU A 26 0.640 12.622 1.527 1.00 0.00 C ATOM 363 CG GLU A 26 0.086 12.616 2.941 1.00 0.00 C ATOM 364 CD GLU A 26 -0.765 11.394 3.229 1.00 0.00 C ATOM 365 OE1 GLU A 26 -1.512 10.965 2.325 1.00 0.00 O ATOM 366 OE2 GLU A 26 -0.686 10.868 4.359 1.00 0.00 O ATOM 0 H GLU A 26 2.823 13.814 1.668 1.00 0.00 H new ATOM 0 HA GLU A 26 2.028 11.084 2.103 1.00 0.00 H new ATOM 0 HB2 GLU A 26 0.749 13.654 1.193 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -0.080 12.146 0.862 1.00 0.00 H new ATOM 0 HG2 GLU A 26 0.912 12.654 3.651 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -0.511 13.515 3.097 1.00 0.00 H new ATOM 373 N LEU A 27 1.706 10.100 -0.196 1.00 0.00 N ATOM 374 CA LEU A 27 1.792 9.441 -1.494 1.00 0.00 C ATOM 375 C LEU A 27 0.562 9.746 -2.343 1.00 0.00 C ATOM 376 O LEU A 27 -0.562 9.775 -1.840 1.00 0.00 O ATOM 377 CB LEU A 27 1.939 7.930 -1.312 1.00 0.00 C ATOM 378 CG LEU A 27 2.098 7.111 -2.594 1.00 0.00 C ATOM 379 CD1 LEU A 27 3.446 7.391 -3.242 1.00 0.00 C ATOM 380 CD2 LEU A 27 1.944 5.625 -2.301 1.00 0.00 C ATOM 0 H LEU A 27 1.293 9.528 0.541 1.00 0.00 H new ATOM 0 HA LEU A 27 2.671 9.825 -2.011 1.00 0.00 H new ATOM 0 HB2 LEU A 27 2.804 7.743 -0.676 1.00 0.00 H new ATOM 0 HB3 LEU A 27 1.064 7.562 -0.776 1.00 0.00 H new ATOM 0 HG LEU A 27 1.314 7.407 -3.291 1.00 0.00 H new ATOM 0 HD11 LEU A 27 3.542 6.800 -4.153 1.00 0.00 H new ATOM 0 HD12 LEU A 27 3.518 8.450 -3.488 1.00 0.00 H new ATOM 0 HD13 LEU A 27 4.245 7.124 -2.550 1.00 0.00 H new ATOM 0 HD21 LEU A 27 2.060 5.058 -3.225 1.00 0.00 H new ATOM 0 HD22 LEU A 27 2.706 5.314 -1.586 1.00 0.00 H new ATOM 0 HD23 LEU A 27 0.955 5.437 -1.882 1.00 0.00 H new ATOM 392 N THR A 28 0.781 9.970 -3.635 1.00 0.00 N ATOM 393 CA THR A 28 -0.308 10.271 -4.554 1.00 0.00 C ATOM 394 C THR A 28 -0.673 9.051 -5.394 1.00 0.00 C ATOM 395 O THR A 28 0.189 8.444 -6.030 1.00 0.00 O ATOM 396 CB THR A 28 0.053 11.437 -5.493 1.00 0.00 C ATOM 397 OG1 THR A 28 0.218 12.642 -4.736 1.00 0.00 O ATOM 398 CG2 THR A 28 -1.025 11.639 -6.547 1.00 0.00 C ATOM 0 H THR A 28 1.704 9.948 -4.068 1.00 0.00 H new ATOM 0 HA THR A 28 -1.164 10.558 -3.944 1.00 0.00 H new ATOM 0 HB THR A 28 0.988 11.192 -5.996 1.00 0.00 H new ATOM 0 HG1 THR A 28 0.449 13.379 -5.340 1.00 0.00 H new ATOM 0 HG21 THR A 28 -0.747 12.468 -7.198 1.00 0.00 H new ATOM 0 HG22 THR A 28 -1.128 10.731 -7.141 1.00 0.00 H new ATOM 0 HG23 THR A 28 -1.973 11.863 -6.059 1.00 0.00 H new ATOM 406 N PHE A 29 -1.953 8.698 -5.394 1.00 0.00 N ATOM 407 CA PHE A 29 -2.431 7.551 -6.156 1.00 0.00 C ATOM 408 C PHE A 29 -3.877 7.755 -6.597 1.00 0.00 C ATOM 409 O PHE A 29 -4.538 8.702 -6.174 1.00 0.00 O ATOM 410 CB PHE A 29 -2.315 6.273 -5.322 1.00 0.00 C ATOM 411 CG PHE A 29 -2.990 6.369 -3.984 1.00 0.00 C ATOM 412 CD1 PHE A 29 -4.341 6.093 -3.853 1.00 0.00 C ATOM 413 CD2 PHE A 29 -2.272 6.733 -2.856 1.00 0.00 C ATOM 414 CE1 PHE A 29 -4.964 6.181 -2.623 1.00 0.00 C ATOM 415 CE2 PHE A 29 -2.889 6.821 -1.623 1.00 0.00 C ATOM 416 CZ PHE A 29 -4.238 6.544 -1.506 1.00 0.00 C ATOM 0 H PHE A 29 -2.679 9.190 -4.874 1.00 0.00 H new ATOM 0 HA PHE A 29 -1.809 7.453 -7.046 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -2.749 5.443 -5.880 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -1.261 6.040 -5.173 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -4.914 5.806 -4.722 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -1.218 6.950 -2.942 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -6.019 5.966 -2.535 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -2.318 7.106 -0.752 1.00 0.00 H new ATOM 0 HZ PHE A 29 -4.723 6.611 -0.543 1.00 0.00 H new ATOM 426 N ILE A 30 -4.360 6.858 -7.451 1.00 0.00 N ATOM 427 CA ILE A 30 -5.728 6.939 -7.950 1.00 0.00 C ATOM 428 C ILE A 30 -6.447 5.602 -7.801 1.00 0.00 C ATOM 429 O ILE A 30 -5.820 4.574 -7.548 1.00 0.00 O ATOM 430 CB ILE A 30 -5.765 7.366 -9.428 1.00 0.00 C ATOM 431 CG1 ILE A 30 -4.956 6.388 -10.285 1.00 0.00 C ATOM 432 CG2 ILE A 30 -5.229 8.782 -9.585 1.00 0.00 C ATOM 433 CD1 ILE A 30 -5.409 6.331 -11.727 1.00 0.00 C ATOM 0 H ILE A 30 -3.825 6.068 -7.811 1.00 0.00 H new ATOM 0 HA ILE A 30 -6.238 7.693 -7.350 1.00 0.00 H new ATOM 0 HB ILE A 30 -6.800 7.350 -9.769 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -3.905 6.674 -10.254 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -5.028 5.391 -9.850 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -5.262 9.069 -10.636 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -5.841 9.470 -9.002 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -4.199 8.823 -9.230 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -4.792 5.618 -12.274 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -6.451 6.015 -11.769 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -5.311 7.318 -12.179 1.00 0.00 H new ATOM 445 N GLU A 31 -7.767 5.625 -7.960 1.00 0.00 N ATOM 446 CA GLU A 31 -8.570 4.414 -7.844 1.00 0.00 C ATOM 447 C GLU A 31 -8.147 3.379 -8.882 1.00 0.00 C ATOM 448 O GLU A 31 -8.366 3.558 -10.079 1.00 0.00 O ATOM 449 CB GLU A 31 -10.056 4.743 -8.011 1.00 0.00 C ATOM 450 CG GLU A 31 -10.965 3.534 -7.879 1.00 0.00 C ATOM 451 CD GLU A 31 -12.252 3.682 -8.667 1.00 0.00 C ATOM 452 OE1 GLU A 31 -12.710 4.831 -8.844 1.00 0.00 O ATOM 453 OE2 GLU A 31 -12.801 2.651 -9.108 1.00 0.00 O ATOM 0 H GLU A 31 -8.302 6.468 -8.169 1.00 0.00 H new ATOM 0 HA GLU A 31 -8.407 3.994 -6.851 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -10.341 5.485 -7.265 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -10.211 5.199 -8.989 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -10.434 2.646 -8.222 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -11.204 3.377 -6.827 1.00 0.00 H new ATOM 460 N GLY A 32 -7.538 2.294 -8.413 1.00 0.00 N ATOM 461 CA GLY A 32 -7.093 1.246 -9.313 1.00 0.00 C ATOM 462 C GLY A 32 -5.591 1.042 -9.268 1.00 0.00 C ATOM 463 O GLY A 32 -5.001 0.525 -10.216 1.00 0.00 O ATOM 0 H GLY A 32 -7.345 2.122 -7.426 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -7.591 0.312 -9.053 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -7.393 1.494 -10.331 1.00 0.00 H new ATOM 467 N GLU A 33 -4.974 1.449 -8.163 1.00 0.00 N ATOM 468 CA GLU A 33 -3.531 1.309 -8.000 1.00 0.00 C ATOM 469 C GLU A 33 -3.202 0.291 -6.912 1.00 0.00 C ATOM 470 O GLU A 33 -4.048 -0.042 -6.081 1.00 0.00 O ATOM 471 CB GLU A 33 -2.902 2.661 -7.656 1.00 0.00 C ATOM 472 CG GLU A 33 -3.020 3.688 -8.769 1.00 0.00 C ATOM 473 CD GLU A 33 -1.864 4.669 -8.783 1.00 0.00 C ATOM 474 OE1 GLU A 33 -0.733 4.260 -8.448 1.00 0.00 O ATOM 475 OE2 GLU A 33 -2.090 5.848 -9.131 1.00 0.00 O ATOM 0 H GLU A 33 -5.449 1.877 -7.369 1.00 0.00 H new ATOM 0 HA GLU A 33 -3.117 0.952 -8.943 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -3.377 3.055 -6.758 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -1.848 2.512 -7.420 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -3.067 3.174 -9.729 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -3.955 4.236 -8.655 1.00 0.00 H new ATOM 482 N VAL A 34 -1.968 -0.200 -6.923 1.00 0.00 N ATOM 483 CA VAL A 34 -1.526 -1.180 -5.938 1.00 0.00 C ATOM 484 C VAL A 34 -0.385 -0.630 -5.090 1.00 0.00 C ATOM 485 O VAL A 34 0.605 -0.122 -5.616 1.00 0.00 O ATOM 486 CB VAL A 34 -1.065 -2.486 -6.612 1.00 0.00 C ATOM 487 CG1 VAL A 34 -0.567 -3.478 -5.573 1.00 0.00 C ATOM 488 CG2 VAL A 34 -2.195 -3.087 -7.436 1.00 0.00 C ATOM 0 H VAL A 34 -1.256 0.065 -7.603 1.00 0.00 H new ATOM 0 HA VAL A 34 -2.382 -1.393 -5.298 1.00 0.00 H new ATOM 0 HB VAL A 34 -0.238 -2.255 -7.283 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -0.246 -4.394 -6.069 1.00 0.00 H new ATOM 0 HG12 VAL A 34 0.274 -3.045 -5.030 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -1.371 -3.707 -4.874 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -1.852 -4.009 -7.905 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.043 -3.304 -6.787 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.500 -2.379 -8.207 1.00 0.00 H new ATOM 498 N ILE A 35 -0.531 -0.735 -3.773 1.00 0.00 N ATOM 499 CA ILE A 35 0.489 -0.250 -2.851 1.00 0.00 C ATOM 500 C ILE A 35 1.090 -1.395 -2.044 1.00 0.00 C ATOM 501 O ILE A 35 0.368 -2.179 -1.426 1.00 0.00 O ATOM 502 CB ILE A 35 -0.084 0.801 -1.882 1.00 0.00 C ATOM 503 CG1 ILE A 35 -0.620 2.006 -2.660 1.00 0.00 C ATOM 504 CG2 ILE A 35 0.980 1.238 -0.886 1.00 0.00 C ATOM 505 CD1 ILE A 35 -1.303 3.034 -1.785 1.00 0.00 C ATOM 0 H ILE A 35 -1.345 -1.151 -3.321 1.00 0.00 H new ATOM 0 HA ILE A 35 1.269 0.212 -3.457 1.00 0.00 H new ATOM 0 HB ILE A 35 -0.910 0.353 -1.329 1.00 0.00 H new ATOM 0 HG12 ILE A 35 0.205 2.482 -3.190 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -1.325 1.657 -3.415 1.00 0.00 H new ATOM 0 HG21 ILE A 35 0.560 1.981 -0.208 1.00 0.00 H new ATOM 0 HG22 ILE A 35 1.319 0.375 -0.314 1.00 0.00 H new ATOM 0 HG23 ILE A 35 1.824 1.672 -1.422 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -1.658 3.859 -2.402 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -2.149 2.573 -1.275 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -0.595 3.411 -1.047 1.00 0.00 H new ATOM 517 N ILE A 36 2.416 -1.485 -2.052 1.00 0.00 N ATOM 518 CA ILE A 36 3.114 -2.532 -1.318 1.00 0.00 C ATOM 519 C ILE A 36 3.511 -2.056 0.076 1.00 0.00 C ATOM 520 O ILE A 36 4.457 -1.284 0.234 1.00 0.00 O ATOM 521 CB ILE A 36 4.376 -3.000 -2.068 1.00 0.00 C ATOM 522 CG1 ILE A 36 4.000 -3.579 -3.432 1.00 0.00 C ATOM 523 CG2 ILE A 36 5.133 -4.028 -1.240 1.00 0.00 C ATOM 524 CD1 ILE A 36 2.969 -4.683 -3.357 1.00 0.00 C ATOM 0 H ILE A 36 3.028 -0.845 -2.559 1.00 0.00 H new ATOM 0 HA ILE A 36 2.422 -3.370 -1.229 1.00 0.00 H new ATOM 0 HB ILE A 36 5.026 -2.140 -2.227 1.00 0.00 H new ATOM 0 HG12 ILE A 36 3.617 -2.778 -4.065 1.00 0.00 H new ATOM 0 HG13 ILE A 36 4.898 -3.964 -3.914 1.00 0.00 H new ATOM 0 HG21 ILE A 36 6.022 -4.349 -1.783 1.00 0.00 H new ATOM 0 HG22 ILE A 36 5.429 -3.583 -0.290 1.00 0.00 H new ATOM 0 HG23 ILE A 36 4.491 -4.889 -1.053 1.00 0.00 H new ATOM 0 HD11 ILE A 36 2.751 -5.046 -4.361 1.00 0.00 H new ATOM 0 HD12 ILE A 36 3.357 -5.502 -2.751 1.00 0.00 H new ATOM 0 HD13 ILE A 36 2.056 -4.298 -2.904 1.00 0.00 H new ATOM 536 N VAL A 37 2.784 -2.525 1.085 1.00 0.00 N ATOM 537 CA VAL A 37 3.061 -2.149 2.467 1.00 0.00 C ATOM 538 C VAL A 37 4.387 -2.734 2.939 1.00 0.00 C ATOM 539 O VAL A 37 4.582 -3.951 2.925 1.00 0.00 O ATOM 540 CB VAL A 37 1.939 -2.618 3.411 1.00 0.00 C ATOM 541 CG1 VAL A 37 2.233 -2.191 4.842 1.00 0.00 C ATOM 542 CG2 VAL A 37 0.595 -2.077 2.951 1.00 0.00 C ATOM 0 H VAL A 37 1.999 -3.166 0.972 1.00 0.00 H new ATOM 0 HA VAL A 37 3.117 -1.061 2.495 1.00 0.00 H new ATOM 0 HB VAL A 37 1.895 -3.707 3.383 1.00 0.00 H new ATOM 0 HG11 VAL A 37 1.430 -2.531 5.495 1.00 0.00 H new ATOM 0 HG12 VAL A 37 3.176 -2.631 5.167 1.00 0.00 H new ATOM 0 HG13 VAL A 37 2.305 -1.104 4.890 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -0.186 -2.419 3.630 1.00 0.00 H new ATOM 0 HG22 VAL A 37 0.623 -0.987 2.949 1.00 0.00 H new ATOM 0 HG23 VAL A 37 0.383 -2.437 1.944 1.00 0.00 H new ATOM 552 N THR A 38 5.298 -1.861 3.358 1.00 0.00 N ATOM 553 CA THR A 38 6.606 -2.291 3.835 1.00 0.00 C ATOM 554 C THR A 38 6.848 -1.829 5.268 1.00 0.00 C ATOM 555 O THR A 38 7.319 -2.597 6.106 1.00 0.00 O ATOM 556 CB THR A 38 7.736 -1.754 2.937 1.00 0.00 C ATOM 557 OG1 THR A 38 7.669 -0.324 2.868 1.00 0.00 O ATOM 558 CG2 THR A 38 7.639 -2.339 1.537 1.00 0.00 C ATOM 0 H THR A 38 5.153 -0.851 3.376 1.00 0.00 H new ATOM 0 HA THR A 38 6.612 -3.380 3.801 1.00 0.00 H new ATOM 0 HB THR A 38 8.689 -2.052 3.373 1.00 0.00 H new ATOM 0 HG1 THR A 38 8.392 0.010 2.297 1.00 0.00 H new ATOM 0 HG21 THR A 38 8.447 -1.945 0.921 1.00 0.00 H new ATOM 0 HG22 THR A 38 7.719 -3.425 1.590 1.00 0.00 H new ATOM 0 HG23 THR A 38 6.681 -2.067 1.095 1.00 0.00 H new ATOM 566 N GLY A 39 6.522 -0.569 5.542 1.00 0.00 N ATOM 567 CA GLY A 39 6.711 -0.027 6.875 1.00 0.00 C ATOM 568 C GLY A 39 5.448 0.599 7.430 1.00 0.00 C ATOM 569 O GLY A 39 5.332 1.823 7.493 1.00 0.00 O ATOM 0 H GLY A 39 6.131 0.086 4.865 1.00 0.00 H new ATOM 0 HA2 GLY A 39 7.043 -0.822 7.543 1.00 0.00 H new ATOM 0 HA3 GLY A 39 7.503 0.721 6.851 1.00 0.00 H new ATOM 573 N GLU A 40 4.499 -0.240 7.832 1.00 0.00 N ATOM 574 CA GLU A 40 3.238 0.241 8.382 1.00 0.00 C ATOM 575 C GLU A 40 3.480 1.186 9.555 1.00 0.00 C ATOM 576 O GLU A 40 3.921 0.765 10.623 1.00 0.00 O ATOM 577 CB GLU A 40 2.370 -0.937 8.833 1.00 0.00 C ATOM 578 CG GLU A 40 2.899 -1.644 10.070 1.00 0.00 C ATOM 579 CD GLU A 40 4.395 -1.889 10.006 1.00 0.00 C ATOM 580 OE1 GLU A 40 4.844 -2.566 9.058 1.00 0.00 O ATOM 581 OE2 GLU A 40 5.114 -1.405 10.904 1.00 0.00 O ATOM 0 H GLU A 40 4.580 -1.256 7.787 1.00 0.00 H new ATOM 0 HA GLU A 40 2.716 0.789 7.598 1.00 0.00 H new ATOM 0 HB2 GLU A 40 1.361 -0.578 9.034 1.00 0.00 H new ATOM 0 HB3 GLU A 40 2.296 -1.656 8.017 1.00 0.00 H new ATOM 0 HG2 GLU A 40 2.670 -1.046 10.952 1.00 0.00 H new ATOM 0 HG3 GLU A 40 2.383 -2.597 10.188 1.00 0.00 H new ATOM 588 N GLU A 41 3.190 2.466 9.346 1.00 0.00 N ATOM 589 CA GLU A 41 3.378 3.471 10.385 1.00 0.00 C ATOM 590 C GLU A 41 2.509 3.166 11.600 1.00 0.00 C ATOM 591 O GLU A 41 3.007 3.057 12.721 1.00 0.00 O ATOM 592 CB GLU A 41 3.047 4.864 9.844 1.00 0.00 C ATOM 593 CG GLU A 41 3.817 5.982 10.527 1.00 0.00 C ATOM 594 CD GLU A 41 3.596 7.330 9.869 1.00 0.00 C ATOM 595 OE1 GLU A 41 3.930 7.468 8.674 1.00 0.00 O ATOM 596 OE2 GLU A 41 3.089 8.247 10.550 1.00 0.00 O ATOM 0 H GLU A 41 2.824 2.831 8.467 1.00 0.00 H new ATOM 0 HA GLU A 41 4.423 3.447 10.693 1.00 0.00 H new ATOM 0 HB2 GLU A 41 3.259 4.889 8.775 1.00 0.00 H new ATOM 0 HB3 GLU A 41 1.979 5.046 9.962 1.00 0.00 H new ATOM 0 HG2 GLU A 41 3.516 6.039 11.573 1.00 0.00 H new ATOM 0 HG3 GLU A 41 4.881 5.746 10.514 1.00 0.00 H new ATOM 603 N ASP A 42 1.207 3.029 11.372 1.00 0.00 N ATOM 604 CA ASP A 42 0.268 2.736 12.447 1.00 0.00 C ATOM 605 C ASP A 42 -0.786 1.733 11.990 1.00 0.00 C ATOM 606 O ASP A 42 -0.720 1.215 10.876 1.00 0.00 O ATOM 607 CB ASP A 42 -0.407 4.021 12.928 1.00 0.00 C ATOM 608 CG ASP A 42 0.583 5.017 13.498 1.00 0.00 C ATOM 609 OD1 ASP A 42 0.978 4.855 14.673 1.00 0.00 O ATOM 610 OD2 ASP A 42 0.964 5.958 12.771 1.00 0.00 O ATOM 0 H ASP A 42 0.778 3.116 10.451 1.00 0.00 H new ATOM 0 HA ASP A 42 0.826 2.297 13.274 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -0.942 4.480 12.097 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -1.149 3.776 13.688 1.00 0.00 H new ATOM 615 N GLN A 43 -1.756 1.464 12.858 1.00 0.00 N ATOM 616 CA GLN A 43 -2.822 0.521 12.543 1.00 0.00 C ATOM 617 C GLN A 43 -3.829 1.140 11.580 1.00 0.00 C ATOM 618 O GLN A 43 -4.678 0.445 11.023 1.00 0.00 O ATOM 619 CB GLN A 43 -3.531 0.074 13.823 1.00 0.00 C ATOM 620 CG GLN A 43 -2.629 -0.680 14.787 1.00 0.00 C ATOM 621 CD GLN A 43 -1.742 0.244 15.599 1.00 0.00 C ATOM 622 OE1 GLN A 43 -1.862 1.466 15.520 1.00 0.00 O ATOM 623 NE2 GLN A 43 -0.845 -0.339 16.386 1.00 0.00 N ATOM 0 H GLN A 43 -1.825 1.886 13.784 1.00 0.00 H new ATOM 0 HA GLN A 43 -2.373 -0.348 12.062 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -3.937 0.950 14.328 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -4.376 -0.561 13.557 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -3.243 -1.275 15.463 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -2.005 -1.376 14.226 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -0.781 -1.356 16.420 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -0.220 0.231 16.957 1.00 0.00 H new ATOM 632 N GLU A 44 -3.729 2.452 11.388 1.00 0.00 N ATOM 633 CA GLU A 44 -4.631 3.165 10.492 1.00 0.00 C ATOM 634 C GLU A 44 -3.910 3.587 9.215 1.00 0.00 C ATOM 635 O GLU A 44 -4.441 3.442 8.114 1.00 0.00 O ATOM 636 CB GLU A 44 -5.214 4.395 11.192 1.00 0.00 C ATOM 637 CG GLU A 44 -6.125 4.056 12.360 1.00 0.00 C ATOM 638 CD GLU A 44 -7.277 3.154 11.957 1.00 0.00 C ATOM 639 OE1 GLU A 44 -7.749 3.273 10.808 1.00 0.00 O ATOM 640 OE2 GLU A 44 -7.706 2.331 12.793 1.00 0.00 O ATOM 0 H GLU A 44 -3.032 3.042 11.842 1.00 0.00 H new ATOM 0 HA GLU A 44 -5.443 2.489 10.223 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -4.396 5.021 11.550 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -5.773 4.985 10.466 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -5.542 3.568 13.141 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -6.521 4.977 12.786 1.00 0.00 H new ATOM 647 N TRP A 45 -2.700 4.108 9.372 1.00 0.00 N ATOM 648 CA TRP A 45 -1.905 4.551 8.231 1.00 0.00 C ATOM 649 C TRP A 45 -0.744 3.598 7.973 1.00 0.00 C ATOM 650 O TRP A 45 -0.031 3.210 8.898 1.00 0.00 O ATOM 651 CB TRP A 45 -1.376 5.966 8.472 1.00 0.00 C ATOM 652 CG TRP A 45 -2.461 6.986 8.640 1.00 0.00 C ATOM 653 CD1 TRP A 45 -3.307 7.115 9.705 1.00 0.00 C ATOM 654 CD2 TRP A 45 -2.818 8.019 7.715 1.00 0.00 C ATOM 655 NE1 TRP A 45 -4.168 8.165 9.497 1.00 0.00 N ATOM 656 CE2 TRP A 45 -3.888 8.736 8.284 1.00 0.00 C ATOM 657 CE3 TRP A 45 -2.338 8.407 6.462 1.00 0.00 C ATOM 658 CZ2 TRP A 45 -4.484 9.818 7.642 1.00 0.00 C ATOM 659 CZ3 TRP A 45 -2.930 9.482 5.825 1.00 0.00 C ATOM 660 CH2 TRP A 45 -3.993 10.177 6.415 1.00 0.00 C ATOM 0 H TRP A 45 -2.247 4.235 10.277 1.00 0.00 H new ATOM 0 HA TRP A 45 -2.548 4.555 7.351 1.00 0.00 H new ATOM 0 HB2 TRP A 45 -0.748 5.964 9.363 1.00 0.00 H new ATOM 0 HB3 TRP A 45 -0.741 6.256 7.635 1.00 0.00 H new ATOM 0 HD1 TRP A 45 -3.300 6.484 10.582 1.00 0.00 H new ATOM 0 HE1 TRP A 45 -4.897 8.470 10.141 1.00 0.00 H new ATOM 0 HE3 TRP A 45 -1.519 7.877 5.999 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 -5.304 10.355 8.095 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 -2.566 9.791 4.856 1.00 0.00 H new ATOM 0 HH2 TRP A 45 -4.434 11.013 5.892 1.00 0.00 H new ATOM 671 N TRP A 46 -0.561 3.225 6.712 1.00 0.00 N ATOM 672 CA TRP A 46 0.515 2.316 6.332 1.00 0.00 C ATOM 673 C TRP A 46 1.476 2.988 5.358 1.00 0.00 C ATOM 674 O TRP A 46 1.151 4.012 4.758 1.00 0.00 O ATOM 675 CB TRP A 46 -0.061 1.045 5.706 1.00 0.00 C ATOM 676 CG TRP A 46 -0.656 0.104 6.710 1.00 0.00 C ATOM 677 CD1 TRP A 46 -0.613 0.224 8.069 1.00 0.00 C ATOM 678 CD2 TRP A 46 -1.380 -1.100 6.433 1.00 0.00 C ATOM 679 NE1 TRP A 46 -1.268 -0.834 8.655 1.00 0.00 N ATOM 680 CE2 TRP A 46 -1.747 -1.659 7.672 1.00 0.00 C ATOM 681 CE3 TRP A 46 -1.754 -1.758 5.259 1.00 0.00 C ATOM 682 CZ2 TRP A 46 -2.470 -2.845 7.768 1.00 0.00 C ATOM 683 CZ3 TRP A 46 -2.472 -2.936 5.355 1.00 0.00 C ATOM 684 CH2 TRP A 46 -2.824 -3.469 6.603 1.00 0.00 C ATOM 0 H TRP A 46 -1.143 3.538 5.935 1.00 0.00 H new ATOM 0 HA TRP A 46 1.068 2.050 7.233 1.00 0.00 H new ATOM 0 HB2 TRP A 46 -0.826 1.321 4.980 1.00 0.00 H new ATOM 0 HB3 TRP A 46 0.728 0.529 5.158 1.00 0.00 H new ATOM 0 HD1 TRP A 46 -0.135 1.031 8.605 1.00 0.00 H new ATOM 0 HE1 TRP A 46 -1.379 -0.980 9.658 1.00 0.00 H new ATOM 0 HE3 TRP A 46 -1.487 -1.354 4.294 1.00 0.00 H new ATOM 0 HZ2 TRP A 46 -2.742 -3.258 8.728 1.00 0.00 H new ATOM 0 HZ3 TRP A 46 -2.766 -3.454 4.454 1.00 0.00 H new ATOM 0 HH2 TRP A 46 -3.386 -4.390 6.646 1.00 0.00 H new ATOM 695 N ILE A 47 2.660 2.404 5.205 1.00 0.00 N ATOM 696 CA ILE A 47 3.668 2.946 4.302 1.00 0.00 C ATOM 697 C ILE A 47 4.079 1.916 3.256 1.00 0.00 C ATOM 698 O ILE A 47 4.392 0.773 3.585 1.00 0.00 O ATOM 699 CB ILE A 47 4.920 3.411 5.070 1.00 0.00 C ATOM 700 CG1 ILE A 47 4.518 4.255 6.281 1.00 0.00 C ATOM 701 CG2 ILE A 47 5.843 4.197 4.151 1.00 0.00 C ATOM 702 CD1 ILE A 47 5.683 4.626 7.172 1.00 0.00 C ATOM 0 H ILE A 47 2.945 1.556 5.695 1.00 0.00 H new ATOM 0 HA ILE A 47 3.218 3.805 3.805 1.00 0.00 H new ATOM 0 HB ILE A 47 5.457 2.532 5.427 1.00 0.00 H new ATOM 0 HG12 ILE A 47 4.032 5.167 5.933 1.00 0.00 H new ATOM 0 HG13 ILE A 47 3.782 3.706 6.868 1.00 0.00 H new ATOM 0 HG21 ILE A 47 6.723 4.519 4.708 1.00 0.00 H new ATOM 0 HG22 ILE A 47 6.152 3.565 3.318 1.00 0.00 H new ATOM 0 HG23 ILE A 47 5.317 5.071 3.768 1.00 0.00 H new ATOM 0 HD11 ILE A 47 5.324 5.224 8.010 1.00 0.00 H new ATOM 0 HD12 ILE A 47 6.156 3.719 7.549 1.00 0.00 H new ATOM 0 HD13 ILE A 47 6.410 5.203 6.600 1.00 0.00 H new ATOM 714 N GLY A 48 4.078 2.332 1.993 1.00 0.00 N ATOM 715 CA GLY A 48 4.455 1.433 0.916 1.00 0.00 C ATOM 716 C GLY A 48 4.736 2.167 -0.379 1.00 0.00 C ATOM 717 O GLY A 48 4.573 3.385 -0.460 1.00 0.00 O ATOM 0 H GLY A 48 3.823 3.274 1.696 1.00 0.00 H new ATOM 0 HA2 GLY A 48 5.340 0.869 1.210 1.00 0.00 H new ATOM 0 HA3 GLY A 48 3.656 0.710 0.754 1.00 0.00 H new ATOM 721 N HIS A 49 5.161 1.425 -1.398 1.00 0.00 N ATOM 722 CA HIS A 49 5.467 2.014 -2.697 1.00 0.00 C ATOM 723 C HIS A 49 4.603 1.394 -3.791 1.00 0.00 C ATOM 724 O HIS A 49 4.341 0.192 -3.781 1.00 0.00 O ATOM 725 CB HIS A 49 6.947 1.824 -3.031 1.00 0.00 C ATOM 726 CG HIS A 49 7.405 0.402 -2.935 1.00 0.00 C ATOM 727 ND1 HIS A 49 6.980 -0.586 -3.799 1.00 0.00 N ATOM 728 CD2 HIS A 49 8.257 -0.198 -2.071 1.00 0.00 C ATOM 729 CE1 HIS A 49 7.550 -1.731 -3.470 1.00 0.00 C ATOM 730 NE2 HIS A 49 8.330 -1.523 -2.424 1.00 0.00 N ATOM 0 H HIS A 49 5.301 0.416 -1.349 1.00 0.00 H new ATOM 0 HA HIS A 49 5.248 3.081 -2.646 1.00 0.00 H new ATOM 0 HB2 HIS A 49 7.133 2.189 -4.041 1.00 0.00 H new ATOM 0 HB3 HIS A 49 7.545 2.436 -2.356 1.00 0.00 H new ATOM 0 HD1 HIS A 49 6.327 -0.453 -4.571 1.00 0.00 H new ATOM 0 HD2 HIS A 49 8.782 0.277 -1.255 1.00 0.00 H new ATOM 0 HE1 HIS A 49 7.403 -2.677 -3.971 1.00 0.00 H new ATOM 739 N ILE A 50 4.164 2.224 -4.732 1.00 0.00 N ATOM 740 CA ILE A 50 3.330 1.756 -5.832 1.00 0.00 C ATOM 741 C ILE A 50 4.029 0.655 -6.622 1.00 0.00 C ATOM 742 O ILE A 50 5.157 0.828 -7.083 1.00 0.00 O ATOM 743 CB ILE A 50 2.965 2.906 -6.790 1.00 0.00 C ATOM 744 CG1 ILE A 50 2.256 4.028 -6.027 1.00 0.00 C ATOM 745 CG2 ILE A 50 2.091 2.394 -7.924 1.00 0.00 C ATOM 746 CD1 ILE A 50 0.855 3.667 -5.589 1.00 0.00 C ATOM 0 H ILE A 50 4.372 3.222 -4.754 1.00 0.00 H new ATOM 0 HA ILE A 50 2.417 1.359 -5.389 1.00 0.00 H new ATOM 0 HB ILE A 50 3.883 3.307 -7.219 1.00 0.00 H new ATOM 0 HG12 ILE A 50 2.847 4.289 -5.149 1.00 0.00 H new ATOM 0 HG13 ILE A 50 2.214 4.916 -6.658 1.00 0.00 H new ATOM 0 HG21 ILE A 50 1.842 3.218 -8.592 1.00 0.00 H new ATOM 0 HG22 ILE A 50 2.629 1.626 -8.480 1.00 0.00 H new ATOM 0 HG23 ILE A 50 1.175 1.970 -7.514 1.00 0.00 H new ATOM 0 HD11 ILE A 50 0.413 4.508 -5.055 1.00 0.00 H new ATOM 0 HD12 ILE A 50 0.249 3.434 -6.464 1.00 0.00 H new ATOM 0 HD13 ILE A 50 0.892 2.798 -4.932 1.00 0.00 H new ATOM 758 N GLU A 51 3.350 -0.478 -6.776 1.00 0.00 N ATOM 759 CA GLU A 51 3.906 -1.608 -7.511 1.00 0.00 C ATOM 760 C GLU A 51 4.597 -1.138 -8.788 1.00 0.00 C ATOM 761 O GLU A 51 4.059 -0.321 -9.534 1.00 0.00 O ATOM 762 CB GLU A 51 2.804 -2.613 -7.855 1.00 0.00 C ATOM 763 CG GLU A 51 3.333 -3.968 -8.292 1.00 0.00 C ATOM 764 CD GLU A 51 4.003 -3.921 -9.652 1.00 0.00 C ATOM 765 OE1 GLU A 51 3.671 -3.016 -10.446 1.00 0.00 O ATOM 766 OE2 GLU A 51 4.859 -4.790 -9.922 1.00 0.00 O ATOM 0 H GLU A 51 2.415 -0.637 -6.402 1.00 0.00 H new ATOM 0 HA GLU A 51 4.646 -2.094 -6.875 1.00 0.00 H new ATOM 0 HB2 GLU A 51 2.161 -2.746 -6.985 1.00 0.00 H new ATOM 0 HB3 GLU A 51 2.183 -2.201 -8.650 1.00 0.00 H new ATOM 0 HG2 GLU A 51 4.046 -4.331 -7.552 1.00 0.00 H new ATOM 0 HG3 GLU A 51 2.511 -4.683 -8.321 1.00 0.00 H new ATOM 773 N GLY A 52 5.795 -1.662 -9.032 1.00 0.00 N ATOM 774 CA GLY A 52 6.541 -1.284 -10.218 1.00 0.00 C ATOM 775 C GLY A 52 7.272 0.033 -10.049 1.00 0.00 C ATOM 776 O GLY A 52 8.377 0.206 -10.560 1.00 0.00 O ATOM 0 H GLY A 52 6.261 -2.341 -8.430 1.00 0.00 H new ATOM 0 HA2 GLY A 52 7.261 -2.067 -10.456 1.00 0.00 H new ATOM 0 HA3 GLY A 52 5.858 -1.211 -11.065 1.00 0.00 H new ATOM 780 N GLN A 53 6.651 0.964 -9.332 1.00 0.00 N ATOM 781 CA GLN A 53 7.249 2.274 -9.099 1.00 0.00 C ATOM 782 C GLN A 53 7.684 2.423 -7.645 1.00 0.00 C ATOM 783 O GLN A 53 6.943 2.922 -6.798 1.00 0.00 O ATOM 784 CB GLN A 53 6.259 3.381 -9.465 1.00 0.00 C ATOM 785 CG GLN A 53 6.343 3.817 -10.919 1.00 0.00 C ATOM 786 CD GLN A 53 5.472 2.976 -11.832 1.00 0.00 C ATOM 787 OE1 GLN A 53 5.904 1.939 -12.338 1.00 0.00 O ATOM 788 NE2 GLN A 53 4.238 3.418 -12.045 1.00 0.00 N ATOM 0 H GLN A 53 5.735 0.836 -8.903 1.00 0.00 H new ATOM 0 HA GLN A 53 8.131 2.362 -9.733 1.00 0.00 H new ATOM 0 HB2 GLN A 53 5.247 3.035 -9.256 1.00 0.00 H new ATOM 0 HB3 GLN A 53 6.439 4.244 -8.825 1.00 0.00 H new ATOM 0 HG2 GLN A 53 6.044 4.862 -10.999 1.00 0.00 H new ATOM 0 HG3 GLN A 53 7.379 3.756 -11.253 1.00 0.00 H new ATOM 0 HE21 GLN A 53 3.923 4.282 -11.605 1.00 0.00 H new ATOM 0 HE22 GLN A 53 3.605 2.893 -12.649 1.00 0.00 H new ATOM 797 N PRO A 54 8.915 1.981 -7.348 1.00 0.00 N ATOM 798 CA PRO A 54 9.477 2.055 -5.996 1.00 0.00 C ATOM 799 C PRO A 54 9.783 3.488 -5.572 1.00 0.00 C ATOM 800 O PRO A 54 9.639 3.843 -4.403 1.00 0.00 O ATOM 801 CB PRO A 54 10.769 1.242 -6.104 1.00 0.00 C ATOM 802 CG PRO A 54 11.146 1.320 -7.542 1.00 0.00 C ATOM 803 CD PRO A 54 9.853 1.375 -8.308 1.00 0.00 C ATOM 0 HA PRO A 54 8.782 1.679 -5.245 1.00 0.00 H new ATOM 0 HB2 PRO A 54 11.551 1.655 -5.467 1.00 0.00 H new ATOM 0 HB3 PRO A 54 10.614 0.210 -5.791 1.00 0.00 H new ATOM 0 HG2 PRO A 54 11.754 2.203 -7.739 1.00 0.00 H new ATOM 0 HG3 PRO A 54 11.738 0.454 -7.838 1.00 0.00 H new ATOM 0 HD2 PRO A 54 9.947 1.976 -9.213 1.00 0.00 H new ATOM 0 HD3 PRO A 54 9.526 0.382 -8.617 1.00 0.00 H new ATOM 811 N GLU A 55 10.204 4.306 -6.533 1.00 0.00 N ATOM 812 CA GLU A 55 10.530 5.700 -6.257 1.00 0.00 C ATOM 813 C GLU A 55 9.404 6.380 -5.482 1.00 0.00 C ATOM 814 O GLU A 55 9.653 7.194 -4.593 1.00 0.00 O ATOM 815 CB GLU A 55 10.792 6.453 -7.563 1.00 0.00 C ATOM 816 CG GLU A 55 9.630 6.397 -8.541 1.00 0.00 C ATOM 817 CD GLU A 55 10.016 6.861 -9.932 1.00 0.00 C ATOM 818 OE1 GLU A 55 9.908 8.075 -10.205 1.00 0.00 O ATOM 819 OE2 GLU A 55 10.425 6.009 -10.748 1.00 0.00 O ATOM 0 H GLU A 55 10.327 4.028 -7.507 1.00 0.00 H new ATOM 0 HA GLU A 55 11.432 5.721 -5.646 1.00 0.00 H new ATOM 0 HB2 GLU A 55 11.013 7.495 -7.334 1.00 0.00 H new ATOM 0 HB3 GLU A 55 11.679 6.037 -8.041 1.00 0.00 H new ATOM 0 HG2 GLU A 55 9.254 5.375 -8.594 1.00 0.00 H new ATOM 0 HG3 GLU A 55 8.816 7.018 -8.168 1.00 0.00 H new ATOM 826 N ARG A 56 8.167 6.039 -5.827 1.00 0.00 N ATOM 827 CA ARG A 56 7.003 6.617 -5.167 1.00 0.00 C ATOM 828 C ARG A 56 6.672 5.856 -3.886 1.00 0.00 C ATOM 829 O ARG A 56 6.093 4.770 -3.927 1.00 0.00 O ATOM 830 CB ARG A 56 5.796 6.603 -6.108 1.00 0.00 C ATOM 831 CG ARG A 56 5.964 7.494 -7.326 1.00 0.00 C ATOM 832 CD ARG A 56 4.773 7.384 -8.265 1.00 0.00 C ATOM 833 NE ARG A 56 3.643 8.189 -7.812 1.00 0.00 N ATOM 834 CZ ARG A 56 3.576 9.508 -7.955 1.00 0.00 C ATOM 835 NH1 ARG A 56 4.570 10.167 -8.536 1.00 0.00 N ATOM 836 NH2 ARG A 56 2.513 10.171 -7.516 1.00 0.00 N ATOM 0 H ARG A 56 7.945 5.365 -6.560 1.00 0.00 H new ATOM 0 HA ARG A 56 7.239 7.649 -4.906 1.00 0.00 H new ATOM 0 HB2 ARG A 56 5.616 5.580 -6.439 1.00 0.00 H new ATOM 0 HB3 ARG A 56 4.912 6.920 -5.556 1.00 0.00 H new ATOM 0 HG2 ARG A 56 6.083 8.529 -7.007 1.00 0.00 H new ATOM 0 HG3 ARG A 56 6.875 7.218 -7.858 1.00 0.00 H new ATOM 0 HD2 ARG A 56 5.068 7.704 -9.264 1.00 0.00 H new ATOM 0 HD3 ARG A 56 4.467 6.341 -8.342 1.00 0.00 H new ATOM 0 HE ARG A 56 2.862 7.713 -7.361 1.00 0.00 H new ATOM 0 HH11 ARG A 56 5.388 9.661 -8.874 1.00 0.00 H new ATOM 0 HH12 ARG A 56 4.516 11.180 -8.644 1.00 0.00 H new ATOM 0 HH21 ARG A 56 1.747 9.668 -7.069 1.00 0.00 H new ATOM 0 HH22 ARG A 56 2.462 11.184 -7.626 1.00 0.00 H new ATOM 850 N LYS A 57 7.044 6.434 -2.748 1.00 0.00 N ATOM 851 CA LYS A 57 6.786 5.812 -1.454 1.00 0.00 C ATOM 852 C LYS A 57 6.400 6.860 -0.415 1.00 0.00 C ATOM 853 O LYS A 57 7.187 7.748 -0.092 1.00 0.00 O ATOM 854 CB LYS A 57 8.020 5.040 -0.982 1.00 0.00 C ATOM 855 CG LYS A 57 9.283 5.883 -0.935 1.00 0.00 C ATOM 856 CD LYS A 57 10.474 5.075 -0.447 1.00 0.00 C ATOM 857 CE LYS A 57 11.788 5.779 -0.753 1.00 0.00 C ATOM 858 NZ LYS A 57 11.871 7.111 -0.093 1.00 0.00 N ATOM 0 H LYS A 57 7.525 7.332 -2.696 1.00 0.00 H new ATOM 0 HA LYS A 57 5.954 5.118 -1.571 1.00 0.00 H new ATOM 0 HB2 LYS A 57 7.827 4.634 0.011 1.00 0.00 H new ATOM 0 HB3 LYS A 57 8.184 4.192 -1.647 1.00 0.00 H new ATOM 0 HG2 LYS A 57 9.494 6.280 -1.928 1.00 0.00 H new ATOM 0 HG3 LYS A 57 9.127 6.737 -0.276 1.00 0.00 H new ATOM 0 HD2 LYS A 57 10.389 4.912 0.627 1.00 0.00 H new ATOM 0 HD3 LYS A 57 10.467 4.093 -0.920 1.00 0.00 H new ATOM 0 HE2 LYS A 57 12.619 5.157 -0.421 1.00 0.00 H new ATOM 0 HE3 LYS A 57 11.892 5.901 -1.831 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 12.824 7.506 -0.227 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 11.168 7.751 -0.514 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 11.679 7.007 0.924 1.00 0.00 H new ATOM 872 N GLY A 58 5.181 6.748 0.107 1.00 0.00 N ATOM 873 CA GLY A 58 4.713 7.691 1.105 1.00 0.00 C ATOM 874 C GLY A 58 3.564 7.143 1.927 1.00 0.00 C ATOM 875 O GLY A 58 2.825 6.270 1.470 1.00 0.00 O ATOM 0 H GLY A 58 4.511 6.021 -0.144 1.00 0.00 H new ATOM 0 HA2 GLY A 58 5.538 7.953 1.768 1.00 0.00 H new ATOM 0 HA3 GLY A 58 4.397 8.610 0.612 1.00 0.00 H new ATOM 879 N VAL A 59 3.412 7.652 3.145 1.00 0.00 N ATOM 880 CA VAL A 59 2.345 7.208 4.034 1.00 0.00 C ATOM 881 C VAL A 59 0.977 7.410 3.392 1.00 0.00 C ATOM 882 O VAL A 59 0.769 8.355 2.632 1.00 0.00 O ATOM 883 CB VAL A 59 2.386 7.957 5.378 1.00 0.00 C ATOM 884 CG1 VAL A 59 2.008 9.418 5.188 1.00 0.00 C ATOM 885 CG2 VAL A 59 1.466 7.288 6.388 1.00 0.00 C ATOM 0 H VAL A 59 4.015 8.374 3.539 1.00 0.00 H new ATOM 0 HA VAL A 59 2.505 6.145 4.215 1.00 0.00 H new ATOM 0 HB VAL A 59 3.404 7.918 5.765 1.00 0.00 H new ATOM 0 HG11 VAL A 59 2.043 9.931 6.149 1.00 0.00 H new ATOM 0 HG12 VAL A 59 2.710 9.889 4.500 1.00 0.00 H new ATOM 0 HG13 VAL A 59 1.000 9.483 4.779 1.00 0.00 H new ATOM 0 HG21 VAL A 59 1.507 7.830 7.333 1.00 0.00 H new ATOM 0 HG22 VAL A 59 0.444 7.295 6.010 1.00 0.00 H new ATOM 0 HG23 VAL A 59 1.787 6.258 6.546 1.00 0.00 H new ATOM 895 N PHE A 60 0.045 6.515 3.705 1.00 0.00 N ATOM 896 CA PHE A 60 -1.305 6.594 3.160 1.00 0.00 C ATOM 897 C PHE A 60 -2.310 5.932 4.097 1.00 0.00 C ATOM 898 O PHE A 60 -1.991 4.995 4.830 1.00 0.00 O ATOM 899 CB PHE A 60 -1.361 5.930 1.782 1.00 0.00 C ATOM 900 CG PHE A 60 -0.989 4.476 1.802 1.00 0.00 C ATOM 901 CD1 PHE A 60 0.337 4.088 1.910 1.00 0.00 C ATOM 902 CD2 PHE A 60 -1.964 3.496 1.715 1.00 0.00 C ATOM 903 CE1 PHE A 60 0.683 2.749 1.928 1.00 0.00 C ATOM 904 CE2 PHE A 60 -1.625 2.155 1.732 1.00 0.00 C ATOM 905 CZ PHE A 60 -0.300 1.782 1.840 1.00 0.00 C ATOM 0 H PHE A 60 0.200 5.727 4.333 1.00 0.00 H new ATOM 0 HA PHE A 60 -1.568 7.647 3.060 1.00 0.00 H new ATOM 0 HB2 PHE A 60 -2.368 6.034 1.378 1.00 0.00 H new ATOM 0 HB3 PHE A 60 -0.690 6.459 1.105 1.00 0.00 H new ATOM 0 HD1 PHE A 60 1.109 4.840 1.981 1.00 0.00 H new ATOM 0 HD2 PHE A 60 -3.002 3.783 1.633 1.00 0.00 H new ATOM 0 HE1 PHE A 60 1.720 2.460 2.011 1.00 0.00 H new ATOM 0 HE2 PHE A 60 -2.395 1.401 1.661 1.00 0.00 H new ATOM 0 HZ PHE A 60 -0.032 0.736 1.856 1.00 0.00 H new ATOM 915 N PRO A 61 -3.555 6.430 4.075 1.00 0.00 N ATOM 916 CA PRO A 61 -4.633 5.902 4.917 1.00 0.00 C ATOM 917 C PRO A 61 -5.077 4.509 4.484 1.00 0.00 C ATOM 918 O PRO A 61 -5.505 4.308 3.348 1.00 0.00 O ATOM 919 CB PRO A 61 -5.766 6.911 4.715 1.00 0.00 C ATOM 920 CG PRO A 61 -5.503 7.515 3.379 1.00 0.00 C ATOM 921 CD PRO A 61 -4.007 7.546 3.227 1.00 0.00 C ATOM 0 HA PRO A 61 -4.322 5.791 5.956 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -6.740 6.423 4.744 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -5.766 7.669 5.499 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -5.964 6.925 2.586 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -5.923 8.519 3.315 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -3.706 7.409 2.188 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -3.589 8.497 3.558 1.00 0.00 H new ATOM 929 N VAL A 62 -4.973 3.549 5.398 1.00 0.00 N ATOM 930 CA VAL A 62 -5.366 2.174 5.111 1.00 0.00 C ATOM 931 C VAL A 62 -6.836 2.094 4.715 1.00 0.00 C ATOM 932 O VAL A 62 -7.237 1.212 3.956 1.00 0.00 O ATOM 933 CB VAL A 62 -5.122 1.257 6.323 1.00 0.00 C ATOM 934 CG1 VAL A 62 -5.563 -0.166 6.014 1.00 0.00 C ATOM 935 CG2 VAL A 62 -3.657 1.293 6.732 1.00 0.00 C ATOM 0 H VAL A 62 -4.620 3.698 6.343 1.00 0.00 H new ATOM 0 HA VAL A 62 -4.750 1.835 4.278 1.00 0.00 H new ATOM 0 HB VAL A 62 -5.718 1.623 7.159 1.00 0.00 H new ATOM 0 HG11 VAL A 62 -5.383 -0.799 6.883 1.00 0.00 H new ATOM 0 HG12 VAL A 62 -6.626 -0.173 5.774 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -4.996 -0.546 5.164 1.00 0.00 H new ATOM 0 HG21 VAL A 62 -3.503 0.639 7.590 1.00 0.00 H new ATOM 0 HG22 VAL A 62 -3.039 0.953 5.901 1.00 0.00 H new ATOM 0 HG23 VAL A 62 -3.378 2.313 6.998 1.00 0.00 H new ATOM 945 N SER A 63 -7.635 3.021 5.234 1.00 0.00 N ATOM 946 CA SER A 63 -9.062 3.054 4.936 1.00 0.00 C ATOM 947 C SER A 63 -9.302 3.302 3.449 1.00 0.00 C ATOM 948 O SER A 63 -10.306 2.864 2.889 1.00 0.00 O ATOM 949 CB SER A 63 -9.753 4.140 5.763 1.00 0.00 C ATOM 950 OG SER A 63 -11.105 4.297 5.372 1.00 0.00 O ATOM 0 H SER A 63 -7.318 3.759 5.863 1.00 0.00 H new ATOM 0 HA SER A 63 -9.484 2.084 5.198 1.00 0.00 H new ATOM 0 HB2 SER A 63 -9.705 3.881 6.821 1.00 0.00 H new ATOM 0 HB3 SER A 63 -9.224 5.085 5.642 1.00 0.00 H new ATOM 0 HG SER A 63 -11.524 4.996 5.917 1.00 0.00 H new ATOM 956 N PHE A 64 -8.371 4.009 2.816 1.00 0.00 N ATOM 957 CA PHE A 64 -8.481 4.317 1.395 1.00 0.00 C ATOM 958 C PHE A 64 -8.170 3.087 0.546 1.00 0.00 C ATOM 959 O PHE A 64 -8.643 2.963 -0.583 1.00 0.00 O ATOM 960 CB PHE A 64 -7.531 5.458 1.025 1.00 0.00 C ATOM 961 CG PHE A 64 -8.056 6.817 1.395 1.00 0.00 C ATOM 962 CD1 PHE A 64 -8.445 7.094 2.695 1.00 0.00 C ATOM 963 CD2 PHE A 64 -8.160 7.817 0.440 1.00 0.00 C ATOM 964 CE1 PHE A 64 -8.928 8.343 3.037 1.00 0.00 C ATOM 965 CE2 PHE A 64 -8.642 9.067 0.777 1.00 0.00 C ATOM 966 CZ PHE A 64 -9.026 9.331 2.077 1.00 0.00 C ATOM 0 H PHE A 64 -7.533 4.379 3.264 1.00 0.00 H new ATOM 0 HA PHE A 64 -9.507 4.626 1.194 1.00 0.00 H new ATOM 0 HB2 PHE A 64 -6.574 5.299 1.522 1.00 0.00 H new ATOM 0 HB3 PHE A 64 -7.342 5.430 -0.048 1.00 0.00 H new ATOM 0 HD1 PHE A 64 -8.370 6.325 3.450 1.00 0.00 H new ATOM 0 HD2 PHE A 64 -7.861 7.616 -0.578 1.00 0.00 H new ATOM 0 HE1 PHE A 64 -9.229 8.546 4.054 1.00 0.00 H new ATOM 0 HE2 PHE A 64 -8.718 9.837 0.024 1.00 0.00 H new ATOM 0 HZ PHE A 64 -9.402 10.308 2.342 1.00 0.00 H new ATOM 976 N VAL A 65 -7.370 2.181 1.099 1.00 0.00 N ATOM 977 CA VAL A 65 -6.995 0.961 0.395 1.00 0.00 C ATOM 978 C VAL A 65 -7.664 -0.260 1.017 1.00 0.00 C ATOM 979 O VAL A 65 -8.112 -0.220 2.163 1.00 0.00 O ATOM 980 CB VAL A 65 -5.468 0.754 0.401 1.00 0.00 C ATOM 981 CG1 VAL A 65 -4.764 1.973 -0.178 1.00 0.00 C ATOM 982 CG2 VAL A 65 -4.977 0.463 1.810 1.00 0.00 C ATOM 0 H VAL A 65 -6.969 2.269 2.033 1.00 0.00 H new ATOM 0 HA VAL A 65 -7.334 1.074 -0.635 1.00 0.00 H new ATOM 0 HB VAL A 65 -5.231 -0.105 -0.226 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -3.686 1.810 -0.166 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -5.096 2.132 -1.204 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -5.005 2.851 0.421 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -3.897 0.319 1.796 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -5.223 1.301 2.462 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -5.458 -0.441 2.184 1.00 0.00 H new ATOM 992 N HIS A 66 -7.728 -1.346 0.253 1.00 0.00 N ATOM 993 CA HIS A 66 -8.341 -2.581 0.730 1.00 0.00 C ATOM 994 C HIS A 66 -7.433 -3.778 0.460 1.00 0.00 C ATOM 995 O HIS A 66 -7.078 -4.054 -0.686 1.00 0.00 O ATOM 996 CB HIS A 66 -9.698 -2.794 0.058 1.00 0.00 C ATOM 997 CG HIS A 66 -9.616 -3.554 -1.230 1.00 0.00 C ATOM 998 ND1 HIS A 66 -10.311 -4.723 -1.459 1.00 0.00 N ATOM 999 CD2 HIS A 66 -8.917 -3.305 -2.362 1.00 0.00 C ATOM 1000 CE1 HIS A 66 -10.042 -5.161 -2.676 1.00 0.00 C ATOM 1001 NE2 HIS A 66 -9.198 -4.318 -3.246 1.00 0.00 N ATOM 0 H HIS A 66 -7.363 -1.396 -0.698 1.00 0.00 H new ATOM 0 HA HIS A 66 -8.487 -2.493 1.807 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -10.354 -3.329 0.745 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -10.157 -1.824 -0.131 1.00 0.00 H new ATOM 0 HD1 HIS A 66 -10.935 -5.178 -0.793 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -8.260 -2.466 -2.538 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -10.443 -6.056 -3.128 1.00 0.00 H new ATOM 1010 N ILE A 67 -7.062 -4.483 1.523 1.00 0.00 N ATOM 1011 CA ILE A 67 -6.196 -5.650 1.400 1.00 0.00 C ATOM 1012 C ILE A 67 -6.774 -6.662 0.418 1.00 0.00 C ATOM 1013 O ILE A 67 -7.892 -7.148 0.595 1.00 0.00 O ATOM 1014 CB ILE A 67 -5.982 -6.338 2.761 1.00 0.00 C ATOM 1015 CG1 ILE A 67 -5.353 -5.361 3.758 1.00 0.00 C ATOM 1016 CG2 ILE A 67 -5.109 -7.573 2.600 1.00 0.00 C ATOM 1017 CD1 ILE A 67 -5.190 -5.937 5.147 1.00 0.00 C ATOM 0 H ILE A 67 -7.347 -4.267 2.478 1.00 0.00 H new ATOM 0 HA ILE A 67 -5.236 -5.293 1.027 1.00 0.00 H new ATOM 0 HB ILE A 67 -6.951 -6.651 3.149 1.00 0.00 H new ATOM 0 HG12 ILE A 67 -4.377 -5.052 3.385 1.00 0.00 H new ATOM 0 HG13 ILE A 67 -5.971 -4.465 3.815 1.00 0.00 H new ATOM 0 HG21 ILE A 67 -4.967 -8.048 3.571 1.00 0.00 H new ATOM 0 HG22 ILE A 67 -5.593 -8.274 1.920 1.00 0.00 H new ATOM 0 HG23 ILE A 67 -4.140 -7.283 2.193 1.00 0.00 H new ATOM 0 HD11 ILE A 67 -4.739 -5.190 5.800 1.00 0.00 H new ATOM 0 HD12 ILE A 67 -6.166 -6.220 5.540 1.00 0.00 H new ATOM 0 HD13 ILE A 67 -4.547 -6.816 5.103 1.00 0.00 H new ATOM 1029 N LEU A 68 -6.005 -6.977 -0.619 1.00 0.00 N ATOM 1030 CA LEU A 68 -6.439 -7.935 -1.631 1.00 0.00 C ATOM 1031 C LEU A 68 -6.508 -9.345 -1.053 1.00 0.00 C ATOM 1032 O LEU A 68 -5.500 -10.046 -0.981 1.00 0.00 O ATOM 1033 CB LEU A 68 -5.487 -7.908 -2.828 1.00 0.00 C ATOM 1034 CG LEU A 68 -5.130 -6.523 -3.370 1.00 0.00 C ATOM 1035 CD1 LEU A 68 -3.735 -6.531 -3.977 1.00 0.00 C ATOM 1036 CD2 LEU A 68 -6.158 -6.071 -4.397 1.00 0.00 C ATOM 0 H LEU A 68 -5.078 -6.583 -0.781 1.00 0.00 H new ATOM 0 HA LEU A 68 -7.437 -7.649 -1.962 1.00 0.00 H new ATOM 0 HB2 LEU A 68 -4.564 -8.414 -2.544 1.00 0.00 H new ATOM 0 HB3 LEU A 68 -5.934 -8.488 -3.635 1.00 0.00 H new ATOM 0 HG LEU A 68 -5.139 -5.816 -2.541 1.00 0.00 H new ATOM 0 HD11 LEU A 68 -3.498 -5.537 -4.357 1.00 0.00 H new ATOM 0 HD12 LEU A 68 -3.008 -6.810 -3.214 1.00 0.00 H new ATOM 0 HD13 LEU A 68 -3.698 -7.251 -4.795 1.00 0.00 H new ATOM 0 HD21 LEU A 68 -5.888 -5.084 -4.772 1.00 0.00 H new ATOM 0 HD22 LEU A 68 -6.181 -6.780 -5.225 1.00 0.00 H new ATOM 0 HD23 LEU A 68 -7.142 -6.025 -3.931 1.00 0.00 H new