USER MOD reduce.3.24.130724 H: found=0, std=0, add=640, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 642 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 65 HIS : no HD1:sc= -0.253 K(o=0.16,f=-7.7!) USER MOD Set 1.2: B 95 THR OG1 : rot -74:sc= 0.412 USER MOD Set 2.1: A 10 CYS SG : rot 180:sc= -0.744 USER MOD Set 2.2: A 81 THR OG1 : rot 180:sc= 0 USER MOD Set 3.1: A 8 GLN : amide:sc= -0.826 X(o=-0.84,f=-0.91) USER MOD Set 3.2: A 83 GLN : amide:sc= -0.0162 X(o=-0.84,f=-1.3) USER MOD Single : A 14 GLN : amide:sc= -0.0982 X(o=-0.098,f=-0.41) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 ASN : amide:sc= 0.187 X(o=0.19,f=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= -0.235 USER MOD Single : A 28 ASN : amide:sc= -2.49! K(o=-2.5!,f=-3.1) USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 MET CE :methyl 175:sc= 0 (180deg=-0.0267) USER MOD Single : A 47 GLN : amide:sc=-0.00402 K(o=-0.004,f=-1.3) USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ 178:sc= -0.0278 (180deg=-0.0374) USER MOD Single : A 56 ASN : amide:sc= 0.305 K(o=0.3,f=-8.6!) USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 61 THR OG1 : rot -159:sc= -4.25! USER MOD Single : A 62 HIS : no HD1:sc= -0.0344 X(o=-0.034,f=0) USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 64 ASN : amide:sc= -0.145 K(o=-0.15,f=-0.84) USER MOD Single : A 70 LYS NZ :NH3+ 157:sc= 0 (180deg=-0.00249) USER MOD Single : A 73 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 74 SER OG : rot 70:sc= 0.986 USER MOD Single : A 76 SER OG : rot 180:sc= 0.0776 USER MOD Single : A 77 TYR OH : rot 180:sc= 0 USER MOD Single : B 93 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 82 N VAL A 7 8.635 4.338 -15.228 1.00 0.00 N ATOM 83 CA VAL A 7 7.868 3.128 -15.529 1.00 0.00 C ATOM 84 C VAL A 7 7.026 2.690 -14.325 1.00 0.00 C ATOM 85 O VAL A 7 7.486 2.743 -13.182 1.00 0.00 O ATOM 86 CB VAL A 7 8.796 1.966 -15.953 1.00 0.00 C ATOM 87 CG1 VAL A 7 7.984 0.767 -16.423 1.00 0.00 C ATOM 88 CG2 VAL A 7 9.763 2.415 -17.043 1.00 0.00 C ATOM 0 HA VAL A 7 7.203 3.372 -16.358 1.00 0.00 H new ATOM 0 HB VAL A 7 9.377 1.665 -15.081 1.00 0.00 H new ATOM 0 HG11 VAL A 7 8.659 -0.037 -16.716 1.00 0.00 H new ATOM 0 HG12 VAL A 7 7.340 0.424 -15.613 1.00 0.00 H new ATOM 0 HG13 VAL A 7 7.371 1.055 -17.277 1.00 0.00 H new ATOM 0 HG21 VAL A 7 10.406 1.581 -17.325 1.00 0.00 H new ATOM 0 HG22 VAL A 7 9.200 2.750 -17.914 1.00 0.00 H new ATOM 0 HG23 VAL A 7 10.376 3.236 -16.670 1.00 0.00 H new ATOM 98 N GLN A 8 5.792 2.256 -14.595 1.00 0.00 N ATOM 99 CA GLN A 8 4.876 1.806 -13.544 1.00 0.00 C ATOM 100 C GLN A 8 4.864 0.278 -13.440 1.00 0.00 C ATOM 101 O GLN A 8 5.116 -0.421 -14.423 1.00 0.00 O ATOM 102 CB GLN A 8 3.455 2.318 -13.823 1.00 0.00 C ATOM 103 CG GLN A 8 2.962 3.349 -12.817 1.00 0.00 C ATOM 104 CD GLN A 8 1.661 4.005 -13.242 1.00 0.00 C ATOM 105 OE1 GLN A 8 1.631 5.190 -13.573 1.00 0.00 O ATOM 106 NE2 GLN A 8 0.574 3.239 -13.233 1.00 0.00 N ATOM 0 H GLN A 8 5.403 2.207 -15.537 1.00 0.00 H new ATOM 0 HA GLN A 8 5.227 2.213 -12.596 1.00 0.00 H new ATOM 0 HB2 GLN A 8 3.427 2.756 -14.821 1.00 0.00 H new ATOM 0 HB3 GLN A 8 2.769 1.471 -13.827 1.00 0.00 H new ATOM 0 HG2 GLN A 8 2.823 2.868 -11.849 1.00 0.00 H new ATOM 0 HG3 GLN A 8 3.725 4.116 -12.685 1.00 0.00 H new ATOM 0 HE21 GLN A 8 0.642 2.261 -12.952 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -0.327 3.630 -13.507 1.00 0.00 H new ATOM 115 N ARG A 9 4.571 -0.233 -12.242 1.00 0.00 N ATOM 116 CA ARG A 9 4.528 -1.676 -12.007 1.00 0.00 C ATOM 117 C ARG A 9 3.519 -2.039 -10.910 1.00 0.00 C ATOM 118 O ARG A 9 3.284 -1.259 -9.988 1.00 0.00 O ATOM 119 CB ARG A 9 5.922 -2.189 -11.627 1.00 0.00 C ATOM 120 CG ARG A 9 6.455 -3.262 -12.564 1.00 0.00 C ATOM 121 CD ARG A 9 7.854 -2.924 -13.062 1.00 0.00 C ATOM 122 NE ARG A 9 8.690 -4.116 -13.222 1.00 0.00 N ATOM 123 CZ ARG A 9 9.961 -4.089 -13.633 1.00 0.00 C ATOM 124 NH1 ARG A 9 10.549 -2.935 -13.932 1.00 0.00 N ATOM 125 NH2 ARG A 9 10.647 -5.221 -13.747 1.00 0.00 N ATOM 0 H ARG A 9 4.360 0.333 -11.420 1.00 0.00 H new ATOM 0 HA ARG A 9 4.204 -2.155 -12.931 1.00 0.00 H new ATOM 0 HB2 ARG A 9 6.618 -1.350 -11.616 1.00 0.00 H new ATOM 0 HB3 ARG A 9 5.889 -2.588 -10.613 1.00 0.00 H new ATOM 0 HG2 ARG A 9 6.474 -4.221 -12.047 1.00 0.00 H new ATOM 0 HG3 ARG A 9 5.782 -3.371 -13.414 1.00 0.00 H new ATOM 0 HD2 ARG A 9 7.781 -2.403 -14.017 1.00 0.00 H new ATOM 0 HD3 ARG A 9 8.331 -2.240 -12.361 1.00 0.00 H new ATOM 0 HE ARG A 9 8.276 -5.023 -13.006 1.00 0.00 H new ATOM 0 HH11 ARG A 9 10.030 -2.061 -13.848 1.00 0.00 H new ATOM 0 HH12 ARG A 9 11.520 -2.923 -14.245 1.00 0.00 H new ATOM 0 HH21 ARG A 9 10.203 -6.111 -13.521 1.00 0.00 H new ATOM 0 HH22 ARG A 9 11.617 -5.200 -14.061 1.00 0.00 H new ATOM 139 N CYS A 10 2.930 -3.232 -11.017 1.00 0.00 N ATOM 140 CA CYS A 10 1.951 -3.700 -10.036 1.00 0.00 C ATOM 141 C CYS A 10 2.533 -4.818 -9.169 1.00 0.00 C ATOM 142 O CYS A 10 3.204 -5.720 -9.673 1.00 0.00 O ATOM 143 CB CYS A 10 0.682 -4.197 -10.734 1.00 0.00 C ATOM 144 SG CYS A 10 -0.117 -2.969 -11.796 1.00 0.00 S ATOM 0 H CYS A 10 3.115 -3.891 -11.773 1.00 0.00 H new ATOM 0 HA CYS A 10 1.698 -2.856 -9.394 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.931 -5.072 -11.335 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.031 -4.523 -9.976 1.00 0.00 H new ATOM 0 HG CYS A 10 -1.177 -3.489 -12.340 1.00 0.00 H new ATOM 150 N VAL A 11 2.270 -4.749 -7.864 1.00 0.00 N ATOM 151 CA VAL A 11 2.764 -5.753 -6.918 1.00 0.00 C ATOM 152 C VAL A 11 1.617 -6.350 -6.098 1.00 0.00 C ATOM 153 O VAL A 11 0.863 -5.621 -5.455 1.00 0.00 O ATOM 154 CB VAL A 11 3.820 -5.153 -5.960 1.00 0.00 C ATOM 155 CG1 VAL A 11 5.156 -4.995 -6.671 1.00 0.00 C ATOM 156 CG2 VAL A 11 3.347 -3.818 -5.397 1.00 0.00 C ATOM 0 H VAL A 11 1.716 -4.007 -7.436 1.00 0.00 H new ATOM 0 HA VAL A 11 3.231 -6.543 -7.507 1.00 0.00 H new ATOM 0 HB VAL A 11 3.954 -5.842 -5.126 1.00 0.00 H new ATOM 0 HG11 VAL A 11 5.887 -4.572 -5.982 1.00 0.00 H new ATOM 0 HG12 VAL A 11 5.503 -5.970 -7.014 1.00 0.00 H new ATOM 0 HG13 VAL A 11 5.036 -4.330 -7.527 1.00 0.00 H new ATOM 0 HG21 VAL A 11 4.107 -3.416 -4.726 1.00 0.00 H new ATOM 0 HG22 VAL A 11 3.178 -3.118 -6.215 1.00 0.00 H new ATOM 0 HG23 VAL A 11 2.418 -3.964 -4.847 1.00 0.00 H new ATOM 166 N ILE A 12 1.487 -7.678 -6.124 1.00 0.00 N ATOM 167 CA ILE A 12 0.424 -8.359 -5.381 1.00 0.00 C ATOM 168 C ILE A 12 0.924 -8.836 -4.017 1.00 0.00 C ATOM 169 O ILE A 12 1.733 -9.761 -3.932 1.00 0.00 O ATOM 170 CB ILE A 12 -0.134 -9.571 -6.170 1.00 0.00 C ATOM 171 CG1 ILE A 12 -0.473 -9.172 -7.611 1.00 0.00 C ATOM 172 CG2 ILE A 12 -1.363 -10.142 -5.473 1.00 0.00 C ATOM 173 CD1 ILE A 12 0.625 -9.491 -8.607 1.00 0.00 C ATOM 0 H ILE A 12 2.101 -8.301 -6.649 1.00 0.00 H new ATOM 0 HA ILE A 12 -0.376 -7.633 -5.238 1.00 0.00 H new ATOM 0 HB ILE A 12 0.637 -10.341 -6.201 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -1.386 -9.683 -7.915 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -0.681 -8.102 -7.643 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -1.741 -10.992 -6.041 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -1.093 -10.468 -4.468 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -2.135 -9.375 -5.410 1.00 0.00 H new ATOM 0 HD11 ILE A 12 0.313 -9.180 -9.604 1.00 0.00 H new ATOM 0 HD12 ILE A 12 1.534 -8.958 -8.329 1.00 0.00 H new ATOM 0 HD13 ILE A 12 0.818 -10.564 -8.605 1.00 0.00 H new ATOM 185 N ILE A 13 0.431 -8.202 -2.951 1.00 0.00 N ATOM 186 CA ILE A 13 0.827 -8.561 -1.587 1.00 0.00 C ATOM 187 C ILE A 13 -0.210 -9.478 -0.935 1.00 0.00 C ATOM 188 O ILE A 13 -1.408 -9.204 -0.987 1.00 0.00 O ATOM 189 CB ILE A 13 1.017 -7.307 -0.701 1.00 0.00 C ATOM 190 CG1 ILE A 13 1.929 -6.288 -1.393 1.00 0.00 C ATOM 191 CG2 ILE A 13 1.586 -7.693 0.658 1.00 0.00 C ATOM 192 CD1 ILE A 13 1.177 -5.182 -2.102 1.00 0.00 C ATOM 0 H ILE A 13 -0.243 -7.438 -3.006 1.00 0.00 H new ATOM 0 HA ILE A 13 1.778 -9.087 -1.665 1.00 0.00 H new ATOM 0 HB ILE A 13 0.041 -6.846 -0.549 1.00 0.00 H new ATOM 0 HG12 ILE A 13 2.594 -5.846 -0.651 1.00 0.00 H new ATOM 0 HG13 ILE A 13 2.558 -6.808 -2.115 1.00 0.00 H new ATOM 0 HG21 ILE A 13 1.713 -6.798 1.267 1.00 0.00 H new ATOM 0 HG22 ILE A 13 0.901 -8.378 1.158 1.00 0.00 H new ATOM 0 HG23 ILE A 13 2.552 -8.180 0.523 1.00 0.00 H new ATOM 0 HD11 ILE A 13 1.888 -4.499 -2.568 1.00 0.00 H new ATOM 0 HD12 ILE A 13 0.533 -5.613 -2.868 1.00 0.00 H new ATOM 0 HD13 ILE A 13 0.568 -4.636 -1.381 1.00 0.00 H new ATOM 204 N GLN A 14 0.263 -10.560 -0.315 1.00 0.00 N ATOM 205 CA GLN A 14 -0.622 -11.516 0.356 1.00 0.00 C ATOM 206 C GLN A 14 -0.312 -11.580 1.854 1.00 0.00 C ATOM 207 O GLN A 14 0.819 -11.866 2.248 1.00 0.00 O ATOM 208 CB GLN A 14 -0.482 -12.912 -0.266 1.00 0.00 C ATOM 209 CG GLN A 14 0.960 -13.349 -0.487 1.00 0.00 C ATOM 210 CD GLN A 14 1.201 -14.801 -0.105 1.00 0.00 C ATOM 211 OE1 GLN A 14 0.746 -15.265 0.939 1.00 0.00 O ATOM 212 NE2 GLN A 14 1.925 -15.526 -0.954 1.00 0.00 N ATOM 0 H GLN A 14 1.254 -10.797 -0.263 1.00 0.00 H new ATOM 0 HA GLN A 14 -1.649 -11.174 0.224 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -0.976 -13.638 0.380 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -1.006 -12.927 -1.222 1.00 0.00 H new ATOM 0 HG2 GLN A 14 1.222 -13.206 -1.535 1.00 0.00 H new ATOM 0 HG3 GLN A 14 1.622 -12.710 0.097 1.00 0.00 H new ATOM 0 HE21 GLN A 14 2.284 -15.102 -1.810 1.00 0.00 H new ATOM 0 HE22 GLN A 14 2.121 -16.506 -0.749 1.00 0.00 H new ATOM 221 N LYS A 15 -1.323 -11.309 2.684 1.00 0.00 N ATOM 222 CA LYS A 15 -1.154 -11.336 4.139 1.00 0.00 C ATOM 223 C LYS A 15 -0.795 -12.740 4.625 1.00 0.00 C ATOM 224 O LYS A 15 -1.316 -13.736 4.119 1.00 0.00 O ATOM 225 CB LYS A 15 -2.429 -10.853 4.839 1.00 0.00 C ATOM 226 CG LYS A 15 -2.245 -10.579 6.327 1.00 0.00 C ATOM 227 CD LYS A 15 -3.469 -10.994 7.132 1.00 0.00 C ATOM 228 CE LYS A 15 -4.286 -9.789 7.577 1.00 0.00 C ATOM 229 NZ LYS A 15 -5.563 -10.187 8.237 1.00 0.00 N ATOM 0 H LYS A 15 -2.265 -11.069 2.374 1.00 0.00 H new ATOM 0 HA LYS A 15 -0.334 -10.663 4.390 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -2.778 -9.943 4.351 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -3.210 -11.603 4.710 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -1.370 -11.118 6.691 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -2.052 -9.517 6.480 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.093 -11.655 6.530 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.153 -11.563 8.007 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -3.695 -9.186 8.267 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -4.506 -9.162 6.713 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -6.086 -9.335 8.523 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -6.140 -10.740 7.572 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -5.355 -10.764 9.077 1.00 0.00 H new ATOM 243 N ASP A 16 0.103 -12.804 5.607 1.00 0.00 N ATOM 244 CA ASP A 16 0.547 -14.077 6.169 1.00 0.00 C ATOM 245 C ASP A 16 0.714 -13.973 7.685 1.00 0.00 C ATOM 246 O ASP A 16 0.346 -12.961 8.287 1.00 0.00 O ATOM 247 CB ASP A 16 1.872 -14.493 5.520 1.00 0.00 C ATOM 248 CG ASP A 16 1.954 -15.984 5.253 1.00 0.00 C ATOM 249 OD1 ASP A 16 1.015 -16.533 4.639 1.00 0.00 O ATOM 250 OD2 ASP A 16 2.962 -16.602 5.656 1.00 0.00 O ATOM 0 H ASP A 16 0.538 -11.985 6.031 1.00 0.00 H new ATOM 0 HA ASP A 16 -0.210 -14.833 5.961 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.997 -13.953 4.581 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.697 -14.199 6.169 1.00 0.00 H new ATOM 255 N ASP A 17 1.274 -15.017 8.300 1.00 0.00 N ATOM 256 CA ASP A 17 1.491 -15.032 9.748 1.00 0.00 C ATOM 257 C ASP A 17 2.353 -13.846 10.189 1.00 0.00 C ATOM 258 O ASP A 17 2.160 -13.300 11.275 1.00 0.00 O ATOM 259 CB ASP A 17 2.155 -16.342 10.179 1.00 0.00 C ATOM 260 CG ASP A 17 1.584 -16.878 11.479 1.00 0.00 C ATOM 261 OD1 ASP A 17 1.848 -16.272 12.538 1.00 0.00 O ATOM 262 OD2 ASP A 17 0.872 -17.903 11.436 1.00 0.00 O ATOM 0 H ASP A 17 1.585 -15.861 7.819 1.00 0.00 H new ATOM 0 HA ASP A 17 0.517 -14.950 10.229 1.00 0.00 H new ATOM 0 HB2 ASP A 17 2.026 -17.087 9.394 1.00 0.00 H new ATOM 0 HB3 ASP A 17 3.227 -16.182 10.294 1.00 0.00 H new ATOM 267 N ASN A 18 3.304 -13.456 9.338 1.00 0.00 N ATOM 268 CA ASN A 18 4.193 -12.338 9.639 1.00 0.00 C ATOM 269 C ASN A 18 3.537 -10.985 9.322 1.00 0.00 C ATOM 270 O ASN A 18 4.032 -9.939 9.750 1.00 0.00 O ATOM 271 CB ASN A 18 5.500 -12.480 8.850 1.00 0.00 C ATOM 272 CG ASN A 18 6.723 -12.155 9.686 1.00 0.00 C ATOM 273 OD1 ASN A 18 7.526 -13.035 9.997 1.00 0.00 O ATOM 274 ND2 ASN A 18 6.871 -10.889 10.059 1.00 0.00 N ATOM 0 H ASN A 18 3.476 -13.899 8.436 1.00 0.00 H new ATOM 0 HA ASN A 18 4.405 -12.363 10.708 1.00 0.00 H new ATOM 0 HB2 ASN A 18 5.583 -13.499 8.472 1.00 0.00 H new ATOM 0 HB3 ASN A 18 5.471 -11.820 7.983 1.00 0.00 H new ATOM 0 HD21 ASN A 18 7.674 -10.615 10.625 1.00 0.00 H new ATOM 0 HD22 ASN A 18 6.182 -10.191 9.779 1.00 0.00 H new ATOM 281 N GLY A 19 2.426 -11.006 8.577 1.00 0.00 N ATOM 282 CA GLY A 19 1.736 -9.772 8.229 1.00 0.00 C ATOM 283 C GLY A 19 2.232 -9.168 6.923 1.00 0.00 C ATOM 284 O GLY A 19 3.043 -9.775 6.220 1.00 0.00 O ATOM 0 H GLY A 19 1.995 -11.855 8.211 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.667 -9.969 8.150 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.869 -9.048 9.033 1.00 0.00 H new ATOM 288 N PHE A 20 1.744 -7.966 6.602 1.00 0.00 N ATOM 289 CA PHE A 20 2.142 -7.272 5.374 1.00 0.00 C ATOM 290 C PHE A 20 3.584 -6.780 5.475 1.00 0.00 C ATOM 291 O PHE A 20 4.416 -7.088 4.618 1.00 0.00 O ATOM 292 CB PHE A 20 1.214 -6.084 5.094 1.00 0.00 C ATOM 293 CG PHE A 20 -0.118 -6.470 4.508 1.00 0.00 C ATOM 294 CD1 PHE A 20 -1.072 -7.117 5.280 1.00 0.00 C ATOM 295 CD2 PHE A 20 -0.419 -6.176 3.187 1.00 0.00 C ATOM 296 CE1 PHE A 20 -2.297 -7.464 4.743 1.00 0.00 C ATOM 297 CE2 PHE A 20 -1.643 -6.521 2.647 1.00 0.00 C ATOM 298 CZ PHE A 20 -2.584 -7.165 3.425 1.00 0.00 C ATOM 0 H PHE A 20 1.073 -7.454 7.175 1.00 0.00 H new ATOM 0 HA PHE A 20 2.065 -7.983 4.551 1.00 0.00 H new ATOM 0 HB2 PHE A 20 1.046 -5.541 6.024 1.00 0.00 H new ATOM 0 HB3 PHE A 20 1.715 -5.399 4.410 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -0.855 -7.352 6.312 1.00 0.00 H new ATOM 0 HD2 PHE A 20 0.312 -5.671 2.573 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -3.030 -7.969 5.354 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.864 -6.287 1.616 1.00 0.00 H new ATOM 0 HZ PHE A 20 -3.542 -7.434 3.005 1.00 0.00 H new ATOM 308 N GLY A 21 3.869 -6.014 6.530 1.00 0.00 N ATOM 309 CA GLY A 21 5.205 -5.486 6.736 1.00 0.00 C ATOM 310 C GLY A 21 5.588 -4.437 5.709 1.00 0.00 C ATOM 311 O GLY A 21 6.623 -4.557 5.053 1.00 0.00 O ATOM 0 H GLY A 21 3.193 -5.751 7.247 1.00 0.00 H new ATOM 0 HA2 GLY A 21 5.269 -5.051 7.734 1.00 0.00 H new ATOM 0 HA3 GLY A 21 5.924 -6.304 6.698 1.00 0.00 H new ATOM 315 N LEU A 22 4.759 -3.403 5.573 1.00 0.00 N ATOM 316 CA LEU A 22 5.028 -2.330 4.618 1.00 0.00 C ATOM 317 C LEU A 22 4.457 -0.999 5.105 1.00 0.00 C ATOM 318 O LEU A 22 3.363 -0.950 5.672 1.00 0.00 O ATOM 319 CB LEU A 22 4.463 -2.679 3.236 1.00 0.00 C ATOM 320 CG LEU A 22 2.936 -2.751 3.146 1.00 0.00 C ATOM 321 CD1 LEU A 22 2.364 -1.421 2.673 1.00 0.00 C ATOM 322 CD2 LEU A 22 2.511 -3.880 2.218 1.00 0.00 C ATOM 0 H LEU A 22 3.899 -3.286 6.109 1.00 0.00 H new ATOM 0 HA LEU A 22 6.110 -2.224 4.535 1.00 0.00 H new ATOM 0 HB2 LEU A 22 4.817 -1.937 2.520 1.00 0.00 H new ATOM 0 HB3 LEU A 22 4.873 -3.641 2.927 1.00 0.00 H new ATOM 0 HG LEU A 22 2.541 -2.957 4.141 1.00 0.00 H new ATOM 0 HD11 LEU A 22 1.278 -1.492 2.615 1.00 0.00 H new ATOM 0 HD12 LEU A 22 2.639 -0.636 3.377 1.00 0.00 H new ATOM 0 HD13 LEU A 22 2.765 -1.182 1.688 1.00 0.00 H new ATOM 0 HD21 LEU A 22 1.423 -3.917 2.165 1.00 0.00 H new ATOM 0 HD22 LEU A 22 2.917 -3.704 1.222 1.00 0.00 H new ATOM 0 HD23 LEU A 22 2.888 -4.828 2.602 1.00 0.00 H new ATOM 334 N THR A 23 5.209 0.078 4.877 1.00 0.00 N ATOM 335 CA THR A 23 4.790 1.414 5.289 1.00 0.00 C ATOM 336 C THR A 23 4.786 2.375 4.101 1.00 0.00 C ATOM 337 O THR A 23 5.798 2.534 3.415 1.00 0.00 O ATOM 338 CB THR A 23 5.715 1.939 6.392 1.00 0.00 C ATOM 339 OG1 THR A 23 5.740 1.047 7.494 1.00 0.00 O ATOM 340 CG2 THR A 23 5.319 3.303 6.918 1.00 0.00 C ATOM 0 H THR A 23 6.114 0.049 4.408 1.00 0.00 H new ATOM 0 HA THR A 23 3.774 1.350 5.678 1.00 0.00 H new ATOM 0 HB THR A 23 6.696 2.021 5.924 1.00 0.00 H new ATOM 0 HG1 THR A 23 6.337 1.399 8.186 1.00 0.00 H new ATOM 0 HG21 THR A 23 6.018 3.610 7.696 1.00 0.00 H new ATOM 0 HG22 THR A 23 5.341 4.027 6.104 1.00 0.00 H new ATOM 0 HG23 THR A 23 4.313 3.254 7.334 1.00 0.00 H new ATOM 348 N VAL A 24 3.639 3.012 3.865 1.00 0.00 N ATOM 349 CA VAL A 24 3.488 3.959 2.763 1.00 0.00 C ATOM 350 C VAL A 24 3.153 5.358 3.277 1.00 0.00 C ATOM 351 O VAL A 24 2.400 5.517 4.240 1.00 0.00 O ATOM 352 CB VAL A 24 2.384 3.513 1.780 1.00 0.00 C ATOM 353 CG1 VAL A 24 2.837 2.300 0.980 1.00 0.00 C ATOM 354 CG2 VAL A 24 1.085 3.219 2.521 1.00 0.00 C ATOM 0 H VAL A 24 2.797 2.887 4.427 1.00 0.00 H new ATOM 0 HA VAL A 24 4.444 3.984 2.240 1.00 0.00 H new ATOM 0 HB VAL A 24 2.197 4.330 1.084 1.00 0.00 H new ATOM 0 HG11 VAL A 24 2.045 2.001 0.293 1.00 0.00 H new ATOM 0 HG12 VAL A 24 3.733 2.552 0.413 1.00 0.00 H new ATOM 0 HG13 VAL A 24 3.057 1.477 1.660 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.322 2.907 1.808 1.00 0.00 H new ATOM 0 HG22 VAL A 24 1.252 2.422 3.246 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.751 4.117 3.040 1.00 0.00 H new ATOM 364 N SER A 25 3.724 6.371 2.625 1.00 0.00 N ATOM 365 CA SER A 25 3.498 7.760 3.005 1.00 0.00 C ATOM 366 C SER A 25 3.103 8.602 1.794 1.00 0.00 C ATOM 367 O SER A 25 3.336 8.207 0.651 1.00 0.00 O ATOM 368 CB SER A 25 4.760 8.339 3.645 1.00 0.00 C ATOM 369 OG SER A 25 5.128 7.608 4.803 1.00 0.00 O ATOM 0 H SER A 25 4.349 6.251 1.828 1.00 0.00 H new ATOM 0 HA SER A 25 2.680 7.786 3.725 1.00 0.00 H new ATOM 0 HB2 SER A 25 5.578 8.320 2.925 1.00 0.00 H new ATOM 0 HB3 SER A 25 4.591 9.383 3.909 1.00 0.00 H new ATOM 0 HG SER A 25 5.939 7.998 5.192 1.00 0.00 H new ATOM 375 N GLY A 26 2.504 9.765 2.054 1.00 0.00 N ATOM 376 CA GLY A 26 2.087 10.647 0.974 1.00 0.00 C ATOM 377 C GLY A 26 0.728 10.280 0.407 1.00 0.00 C ATOM 378 O GLY A 26 0.280 9.141 0.545 1.00 0.00 O ATOM 0 H GLY A 26 2.301 10.111 2.992 1.00 0.00 H new ATOM 0 HA2 GLY A 26 2.058 11.673 1.340 1.00 0.00 H new ATOM 0 HA3 GLY A 26 2.829 10.614 0.177 1.00 0.00 H new ATOM 382 N ASP A 27 0.077 11.247 -0.241 1.00 0.00 N ATOM 383 CA ASP A 27 -1.235 11.021 -0.844 1.00 0.00 C ATOM 384 C ASP A 27 -1.115 10.873 -2.359 1.00 0.00 C ATOM 385 O ASP A 27 -0.003 10.824 -2.879 1.00 0.00 O ATOM 386 CB ASP A 27 -2.191 12.173 -0.496 1.00 0.00 C ATOM 387 CG ASP A 27 -3.608 11.707 -0.196 1.00 0.00 C ATOM 388 OD1 ASP A 27 -3.961 10.570 -0.578 1.00 0.00 O ATOM 389 OD2 ASP A 27 -4.369 12.485 0.415 1.00 0.00 O ATOM 0 H ASP A 27 0.438 12.194 -0.361 1.00 0.00 H new ATOM 0 HA ASP A 27 -1.642 10.094 -0.439 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -1.802 12.711 0.368 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -2.216 12.879 -1.326 1.00 0.00 H new ATOM 394 N ASN A 28 -2.269 10.786 -3.049 1.00 0.00 N ATOM 395 CA ASN A 28 -2.319 10.621 -4.512 1.00 0.00 C ATOM 396 C ASN A 28 -1.134 9.769 -4.999 1.00 0.00 C ATOM 397 O ASN A 28 -1.221 8.540 -4.955 1.00 0.00 O ATOM 398 CB ASN A 28 -2.388 11.983 -5.217 1.00 0.00 C ATOM 399 CG ASN A 28 -3.792 12.559 -5.248 1.00 0.00 C ATOM 400 OD1 ASN A 28 -4.513 12.522 -4.250 1.00 0.00 O ATOM 401 ND2 ASN A 28 -4.190 13.095 -6.397 1.00 0.00 N ATOM 0 H ASN A 28 -3.188 10.828 -2.609 1.00 0.00 H new ATOM 0 HA ASN A 28 -3.232 10.085 -4.773 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -1.724 12.683 -4.710 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -2.021 11.878 -6.238 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -5.124 13.496 -6.476 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -3.561 13.105 -7.200 1.00 0.00 H new ATOM 408 N PRO A 29 0.013 10.372 -5.411 1.00 0.00 N ATOM 409 CA PRO A 29 1.185 9.595 -5.818 1.00 0.00 C ATOM 410 C PRO A 29 1.918 9.067 -4.581 1.00 0.00 C ATOM 411 O PRO A 29 3.078 9.407 -4.336 1.00 0.00 O ATOM 412 CB PRO A 29 2.036 10.622 -6.565 1.00 0.00 C ATOM 413 CG PRO A 29 1.735 11.910 -5.884 1.00 0.00 C ATOM 414 CD PRO A 29 0.294 11.829 -5.454 1.00 0.00 C ATOM 0 HA PRO A 29 0.946 8.722 -6.425 1.00 0.00 H new ATOM 0 HB2 PRO A 29 3.097 10.379 -6.506 1.00 0.00 H new ATOM 0 HB3 PRO A 29 1.776 10.661 -7.623 1.00 0.00 H new ATOM 0 HG2 PRO A 29 2.390 12.059 -5.026 1.00 0.00 H new ATOM 0 HG3 PRO A 29 1.894 12.753 -6.557 1.00 0.00 H new ATOM 0 HD2 PRO A 29 0.141 12.294 -4.480 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -0.362 12.341 -6.158 1.00 0.00 H new ATOM 422 N VAL A 30 1.208 8.260 -3.788 1.00 0.00 N ATOM 423 CA VAL A 30 1.749 7.703 -2.552 1.00 0.00 C ATOM 424 C VAL A 30 3.104 7.033 -2.790 1.00 0.00 C ATOM 425 O VAL A 30 3.356 6.488 -3.864 1.00 0.00 O ATOM 426 CB VAL A 30 0.772 6.679 -1.927 1.00 0.00 C ATOM 427 CG1 VAL A 30 1.324 6.127 -0.620 1.00 0.00 C ATOM 428 CG2 VAL A 30 -0.598 7.309 -1.710 1.00 0.00 C ATOM 0 H VAL A 30 0.248 7.978 -3.986 1.00 0.00 H new ATOM 0 HA VAL A 30 1.884 8.534 -1.860 1.00 0.00 H new ATOM 0 HB VAL A 30 0.661 5.848 -2.623 1.00 0.00 H new ATOM 0 HG11 VAL A 30 0.618 5.410 -0.201 1.00 0.00 H new ATOM 0 HG12 VAL A 30 2.277 5.632 -0.808 1.00 0.00 H new ATOM 0 HG13 VAL A 30 1.473 6.944 0.086 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -1.271 6.573 -1.270 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -0.504 8.162 -1.038 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -1.001 7.643 -2.666 1.00 0.00 H new ATOM 438 N PHE A 31 3.978 7.074 -1.787 1.00 0.00 N ATOM 439 CA PHE A 31 5.297 6.461 -1.910 1.00 0.00 C ATOM 440 C PHE A 31 5.576 5.502 -0.755 1.00 0.00 C ATOM 441 O PHE A 31 5.357 5.835 0.412 1.00 0.00 O ATOM 442 CB PHE A 31 6.396 7.530 -1.990 1.00 0.00 C ATOM 443 CG PHE A 31 6.435 8.475 -0.817 1.00 0.00 C ATOM 444 CD1 PHE A 31 5.601 9.581 -0.773 1.00 0.00 C ATOM 445 CD2 PHE A 31 7.310 8.257 0.236 1.00 0.00 C ATOM 446 CE1 PHE A 31 5.639 10.452 0.300 1.00 0.00 C ATOM 447 CE2 PHE A 31 7.353 9.125 1.310 1.00 0.00 C ATOM 448 CZ PHE A 31 6.515 10.223 1.344 1.00 0.00 C ATOM 0 H PHE A 31 3.799 7.521 -0.888 1.00 0.00 H new ATOM 0 HA PHE A 31 5.303 5.887 -2.837 1.00 0.00 H new ATOM 0 HB2 PHE A 31 7.363 7.034 -2.073 1.00 0.00 H new ATOM 0 HB3 PHE A 31 6.256 8.109 -2.903 1.00 0.00 H new ATOM 0 HD1 PHE A 31 4.914 9.764 -1.586 1.00 0.00 H new ATOM 0 HD2 PHE A 31 7.965 7.399 0.217 1.00 0.00 H new ATOM 0 HE1 PHE A 31 4.985 11.311 0.322 1.00 0.00 H new ATOM 0 HE2 PHE A 31 8.041 8.945 2.123 1.00 0.00 H new ATOM 0 HZ PHE A 31 6.544 10.901 2.184 1.00 0.00 H new ATOM 458 N VAL A 32 6.072 4.311 -1.091 1.00 0.00 N ATOM 459 CA VAL A 32 6.401 3.303 -0.088 1.00 0.00 C ATOM 460 C VAL A 32 7.679 3.694 0.644 1.00 0.00 C ATOM 461 O VAL A 32 8.732 3.855 0.026 1.00 0.00 O ATOM 462 CB VAL A 32 6.588 1.902 -0.714 1.00 0.00 C ATOM 463 CG1 VAL A 32 6.743 0.846 0.370 1.00 0.00 C ATOM 464 CG2 VAL A 32 5.425 1.557 -1.636 1.00 0.00 C ATOM 0 H VAL A 32 6.254 4.022 -2.052 1.00 0.00 H new ATOM 0 HA VAL A 32 5.564 3.256 0.609 1.00 0.00 H new ATOM 0 HB VAL A 32 7.500 1.919 -1.311 1.00 0.00 H new ATOM 0 HG11 VAL A 32 6.873 -0.133 -0.092 1.00 0.00 H new ATOM 0 HG12 VAL A 32 7.615 1.078 0.982 1.00 0.00 H new ATOM 0 HG13 VAL A 32 5.852 0.835 0.998 1.00 0.00 H new ATOM 0 HG21 VAL A 32 5.581 0.567 -2.063 1.00 0.00 H new ATOM 0 HG22 VAL A 32 4.495 1.564 -1.067 1.00 0.00 H new ATOM 0 HG23 VAL A 32 5.366 2.293 -2.438 1.00 0.00 H new ATOM 474 N GLN A 33 7.576 3.859 1.960 1.00 0.00 N ATOM 475 CA GLN A 33 8.719 4.242 2.781 1.00 0.00 C ATOM 476 C GLN A 33 9.617 3.038 3.075 1.00 0.00 C ATOM 477 O GLN A 33 10.721 2.937 2.537 1.00 0.00 O ATOM 478 CB GLN A 33 8.234 4.884 4.087 1.00 0.00 C ATOM 479 CG GLN A 33 9.356 5.321 5.016 1.00 0.00 C ATOM 480 CD GLN A 33 9.550 6.826 5.030 1.00 0.00 C ATOM 481 OE1 GLN A 33 10.057 7.405 4.069 1.00 0.00 O ATOM 482 NE2 GLN A 33 9.144 7.470 6.119 1.00 0.00 N ATOM 0 H GLN A 33 6.709 3.733 2.482 1.00 0.00 H new ATOM 0 HA GLN A 33 9.311 4.970 2.226 1.00 0.00 H new ATOM 0 HB2 GLN A 33 7.617 5.750 3.847 1.00 0.00 H new ATOM 0 HB3 GLN A 33 7.596 4.174 4.614 1.00 0.00 H new ATOM 0 HG2 GLN A 33 9.140 4.977 6.027 1.00 0.00 H new ATOM 0 HG3 GLN A 33 10.285 4.842 4.708 1.00 0.00 H new ATOM 0 HE21 GLN A 33 8.729 6.952 6.893 1.00 0.00 H new ATOM 0 HE22 GLN A 33 9.247 8.483 6.181 1.00 0.00 H new ATOM 491 N SER A 34 9.142 2.133 3.935 1.00 0.00 N ATOM 492 CA SER A 34 9.910 0.944 4.298 1.00 0.00 C ATOM 493 C SER A 34 9.067 -0.323 4.166 1.00 0.00 C ATOM 494 O SER A 34 7.867 -0.316 4.456 1.00 0.00 O ATOM 495 CB SER A 34 10.436 1.068 5.731 1.00 0.00 C ATOM 496 OG SER A 34 11.376 2.124 5.842 1.00 0.00 O ATOM 0 H SER A 34 8.232 2.202 4.390 1.00 0.00 H new ATOM 0 HA SER A 34 10.751 0.869 3.609 1.00 0.00 H new ATOM 0 HB2 SER A 34 9.604 1.245 6.413 1.00 0.00 H new ATOM 0 HB3 SER A 34 10.902 0.130 6.033 1.00 0.00 H new ATOM 0 HG SER A 34 11.695 2.182 6.767 1.00 0.00 H new ATOM 502 N VAL A 35 9.709 -1.409 3.731 1.00 0.00 N ATOM 503 CA VAL A 35 9.033 -2.693 3.561 1.00 0.00 C ATOM 504 C VAL A 35 9.889 -3.840 4.099 1.00 0.00 C ATOM 505 O VAL A 35 11.113 -3.831 3.957 1.00 0.00 O ATOM 506 CB VAL A 35 8.686 -2.969 2.080 1.00 0.00 C ATOM 507 CG1 VAL A 35 7.540 -2.079 1.625 1.00 0.00 C ATOM 508 CG2 VAL A 35 9.901 -2.773 1.181 1.00 0.00 C ATOM 0 H VAL A 35 10.700 -1.423 3.490 1.00 0.00 H new ATOM 0 HA VAL A 35 8.105 -2.635 4.130 1.00 0.00 H new ATOM 0 HB VAL A 35 8.373 -4.010 2.000 1.00 0.00 H new ATOM 0 HG11 VAL A 35 7.310 -2.288 0.580 1.00 0.00 H new ATOM 0 HG12 VAL A 35 6.660 -2.278 2.237 1.00 0.00 H new ATOM 0 HG13 VAL A 35 7.827 -1.033 1.731 1.00 0.00 H new ATOM 0 HG21 VAL A 35 9.624 -2.975 0.146 1.00 0.00 H new ATOM 0 HG22 VAL A 35 10.256 -1.746 1.268 1.00 0.00 H new ATOM 0 HG23 VAL A 35 10.693 -3.458 1.485 1.00 0.00 H new ATOM 518 N LYS A 36 9.235 -4.823 4.718 1.00 0.00 N ATOM 519 CA LYS A 36 9.931 -5.978 5.284 1.00 0.00 C ATOM 520 C LYS A 36 10.633 -6.788 4.194 1.00 0.00 C ATOM 521 O LYS A 36 9.995 -7.256 3.249 1.00 0.00 O ATOM 522 CB LYS A 36 8.947 -6.873 6.047 1.00 0.00 C ATOM 523 CG LYS A 36 9.032 -6.721 7.558 1.00 0.00 C ATOM 524 CD LYS A 36 8.643 -8.009 8.273 1.00 0.00 C ATOM 525 CE LYS A 36 9.691 -8.420 9.298 1.00 0.00 C ATOM 526 NZ LYS A 36 9.771 -7.459 10.435 1.00 0.00 N ATOM 0 H LYS A 36 8.223 -4.842 4.840 1.00 0.00 H new ATOM 0 HA LYS A 36 10.687 -5.606 5.976 1.00 0.00 H new ATOM 0 HB2 LYS A 36 7.932 -6.642 5.723 1.00 0.00 H new ATOM 0 HB3 LYS A 36 9.136 -7.914 5.784 1.00 0.00 H new ATOM 0 HG2 LYS A 36 10.047 -6.440 7.840 1.00 0.00 H new ATOM 0 HG3 LYS A 36 8.376 -5.912 7.881 1.00 0.00 H new ATOM 0 HD2 LYS A 36 7.682 -7.874 8.769 1.00 0.00 H new ATOM 0 HD3 LYS A 36 8.516 -8.807 7.542 1.00 0.00 H new ATOM 0 HE2 LYS A 36 9.454 -9.413 9.679 1.00 0.00 H new ATOM 0 HE3 LYS A 36 10.665 -8.489 8.813 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 10.497 -7.778 11.108 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 10.022 -6.516 10.076 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 8.850 -7.412 10.915 1.00 0.00 H new ATOM 540 N GLU A 37 11.949 -6.950 4.341 1.00 0.00 N ATOM 541 CA GLU A 37 12.750 -7.704 3.375 1.00 0.00 C ATOM 542 C GLU A 37 12.354 -9.181 3.358 1.00 0.00 C ATOM 543 O GLU A 37 12.278 -9.794 2.293 1.00 0.00 O ATOM 544 CB GLU A 37 14.242 -7.573 3.699 1.00 0.00 C ATOM 545 CG GLU A 37 15.108 -7.295 2.477 1.00 0.00 C ATOM 546 CD GLU A 37 16.414 -8.070 2.482 1.00 0.00 C ATOM 547 OE1 GLU A 37 17.033 -8.195 3.561 1.00 0.00 O ATOM 548 OE2 GLU A 37 16.821 -8.551 1.403 1.00 0.00 O ATOM 0 H GLU A 37 12.484 -6.568 5.121 1.00 0.00 H new ATOM 0 HA GLU A 37 12.558 -7.285 2.387 1.00 0.00 H new ATOM 0 HB2 GLU A 37 14.379 -6.769 4.422 1.00 0.00 H new ATOM 0 HB3 GLU A 37 14.584 -8.492 4.175 1.00 0.00 H new ATOM 0 HG2 GLU A 37 14.547 -7.547 1.577 1.00 0.00 H new ATOM 0 HG3 GLU A 37 15.326 -6.228 2.429 1.00 0.00 H new ATOM 555 N ASP A 38 12.099 -9.745 4.539 1.00 0.00 N ATOM 556 CA ASP A 38 11.706 -11.148 4.646 1.00 0.00 C ATOM 557 C ASP A 38 10.204 -11.278 4.914 1.00 0.00 C ATOM 558 O ASP A 38 9.775 -12.109 5.718 1.00 0.00 O ATOM 559 CB ASP A 38 12.507 -11.840 5.754 1.00 0.00 C ATOM 560 CG ASP A 38 13.035 -13.193 5.322 1.00 0.00 C ATOM 561 OD1 ASP A 38 14.001 -13.228 4.529 1.00 0.00 O ATOM 562 OD2 ASP A 38 12.481 -14.218 5.770 1.00 0.00 O ATOM 0 H ASP A 38 12.158 -9.253 5.431 1.00 0.00 H new ATOM 0 HA ASP A 38 11.924 -11.636 3.696 1.00 0.00 H new ATOM 0 HB2 ASP A 38 13.342 -11.203 6.048 1.00 0.00 H new ATOM 0 HB3 ASP A 38 11.875 -11.963 6.634 1.00 0.00 H new ATOM 567 N GLY A 39 9.411 -10.453 4.229 1.00 0.00 N ATOM 568 CA GLY A 39 7.969 -10.490 4.397 1.00 0.00 C ATOM 569 C GLY A 39 7.229 -10.426 3.073 1.00 0.00 C ATOM 570 O GLY A 39 7.854 -10.359 2.008 1.00 0.00 O ATOM 0 H GLY A 39 9.745 -9.759 3.560 1.00 0.00 H new ATOM 0 HA2 GLY A 39 7.691 -11.404 4.922 1.00 0.00 H new ATOM 0 HA3 GLY A 39 7.658 -9.655 5.025 1.00 0.00 H new ATOM 574 N ALA A 40 5.896 -10.447 3.141 1.00 0.00 N ATOM 575 CA ALA A 40 5.057 -10.390 1.942 1.00 0.00 C ATOM 576 C ALA A 40 5.428 -9.209 1.043 1.00 0.00 C ATOM 577 O ALA A 40 5.347 -9.310 -0.180 1.00 0.00 O ATOM 578 CB ALA A 40 3.586 -10.312 2.325 1.00 0.00 C ATOM 0 H ALA A 40 5.374 -10.503 4.015 1.00 0.00 H new ATOM 0 HA ALA A 40 5.233 -11.306 1.378 1.00 0.00 H new ATOM 0 HB1 ALA A 40 2.977 -10.270 1.422 1.00 0.00 H new ATOM 0 HB2 ALA A 40 3.314 -11.193 2.906 1.00 0.00 H new ATOM 0 HB3 ALA A 40 3.412 -9.416 2.922 1.00 0.00 H new ATOM 584 N ALA A 41 5.836 -8.092 1.654 1.00 0.00 N ATOM 585 CA ALA A 41 6.219 -6.901 0.899 1.00 0.00 C ATOM 586 C ALA A 41 7.300 -7.231 -0.129 1.00 0.00 C ATOM 587 O ALA A 41 7.076 -7.112 -1.333 1.00 0.00 O ATOM 588 CB ALA A 41 6.688 -5.799 1.840 1.00 0.00 C ATOM 0 H ALA A 41 5.908 -7.991 2.666 1.00 0.00 H new ATOM 0 HA ALA A 41 5.341 -6.543 0.361 1.00 0.00 H new ATOM 0 HB1 ALA A 41 6.969 -4.920 1.260 1.00 0.00 H new ATOM 0 HB2 ALA A 41 5.882 -5.538 2.526 1.00 0.00 H new ATOM 0 HB3 ALA A 41 7.549 -6.149 2.409 1.00 0.00 H new ATOM 594 N MET A 42 8.468 -7.658 0.352 1.00 0.00 N ATOM 595 CA MET A 42 9.573 -8.015 -0.538 1.00 0.00 C ATOM 596 C MET A 42 9.263 -9.304 -1.300 1.00 0.00 C ATOM 597 O MET A 42 9.591 -9.422 -2.482 1.00 0.00 O ATOM 598 CB MET A 42 10.877 -8.167 0.248 1.00 0.00 C ATOM 599 CG MET A 42 12.003 -7.282 -0.265 1.00 0.00 C ATOM 600 SD MET A 42 13.430 -8.231 -0.831 1.00 0.00 S ATOM 601 CE MET A 42 14.580 -6.917 -1.232 1.00 0.00 C ATOM 0 H MET A 42 8.673 -7.765 1.346 1.00 0.00 H new ATOM 0 HA MET A 42 9.695 -7.207 -1.259 1.00 0.00 H new ATOM 0 HB2 MET A 42 10.690 -7.932 1.296 1.00 0.00 H new ATOM 0 HB3 MET A 42 11.197 -9.208 0.207 1.00 0.00 H new ATOM 0 HG2 MET A 42 11.632 -6.667 -1.085 1.00 0.00 H new ATOM 0 HG3 MET A 42 12.315 -6.602 0.527 1.00 0.00 H new ATOM 0 HE1 MET A 42 15.541 -7.348 -1.512 1.00 0.00 H new ATOM 0 HE2 MET A 42 14.188 -6.332 -2.064 1.00 0.00 H new ATOM 0 HE3 MET A 42 14.711 -6.271 -0.364 1.00 0.00 H new ATOM 611 N ARG A 43 8.623 -10.263 -0.624 1.00 0.00 N ATOM 612 CA ARG A 43 8.263 -11.535 -1.256 1.00 0.00 C ATOM 613 C ARG A 43 7.364 -11.308 -2.476 1.00 0.00 C ATOM 614 O ARG A 43 7.424 -12.064 -3.445 1.00 0.00 O ATOM 615 CB ARG A 43 7.556 -12.456 -0.253 1.00 0.00 C ATOM 616 CG ARG A 43 7.679 -13.935 -0.592 1.00 0.00 C ATOM 617 CD ARG A 43 6.815 -14.791 0.323 1.00 0.00 C ATOM 618 NE ARG A 43 7.333 -16.155 0.449 1.00 0.00 N ATOM 619 CZ ARG A 43 7.268 -17.077 -0.517 1.00 0.00 C ATOM 620 NH1 ARG A 43 6.710 -16.790 -1.692 1.00 0.00 N ATOM 621 NH2 ARG A 43 7.767 -18.291 -0.307 1.00 0.00 N ATOM 0 H ARG A 43 8.345 -10.184 0.354 1.00 0.00 H new ATOM 0 HA ARG A 43 9.185 -12.013 -1.588 1.00 0.00 H new ATOM 0 HB2 ARG A 43 7.971 -12.284 0.740 1.00 0.00 H new ATOM 0 HB3 ARG A 43 6.500 -12.189 -0.209 1.00 0.00 H new ATOM 0 HG2 ARG A 43 7.384 -14.097 -1.629 1.00 0.00 H new ATOM 0 HG3 ARG A 43 8.721 -14.244 -0.504 1.00 0.00 H new ATOM 0 HD2 ARG A 43 6.764 -14.330 1.309 1.00 0.00 H new ATOM 0 HD3 ARG A 43 5.797 -14.824 -0.066 1.00 0.00 H new ATOM 0 HE ARG A 43 7.772 -16.419 1.331 1.00 0.00 H new ATOM 0 HH11 ARG A 43 6.327 -15.860 -1.861 1.00 0.00 H new ATOM 0 HH12 ARG A 43 6.665 -17.500 -2.423 1.00 0.00 H new ATOM 0 HH21 ARG A 43 8.198 -18.517 0.589 1.00 0.00 H new ATOM 0 HH22 ARG A 43 7.719 -18.996 -1.042 1.00 0.00 H new ATOM 635 N ALA A 44 6.530 -10.264 -2.419 1.00 0.00 N ATOM 636 CA ALA A 44 5.619 -9.944 -3.520 1.00 0.00 C ATOM 637 C ALA A 44 6.297 -9.104 -4.609 1.00 0.00 C ATOM 638 O ALA A 44 5.769 -8.977 -5.715 1.00 0.00 O ATOM 639 CB ALA A 44 4.394 -9.212 -2.988 1.00 0.00 C ATOM 0 H ALA A 44 6.468 -9.628 -1.624 1.00 0.00 H new ATOM 0 HA ALA A 44 5.316 -10.887 -3.975 1.00 0.00 H new ATOM 0 HB1 ALA A 44 3.723 -8.978 -3.814 1.00 0.00 H new ATOM 0 HB2 ALA A 44 3.876 -9.845 -2.268 1.00 0.00 H new ATOM 0 HB3 ALA A 44 4.705 -8.288 -2.501 1.00 0.00 H new ATOM 645 N GLY A 45 7.463 -8.530 -4.296 1.00 0.00 N ATOM 646 CA GLY A 45 8.175 -7.710 -5.266 1.00 0.00 C ATOM 647 C GLY A 45 8.291 -6.252 -4.843 1.00 0.00 C ATOM 648 O GLY A 45 9.097 -5.506 -5.400 1.00 0.00 O ATOM 0 H GLY A 45 7.924 -8.619 -3.391 1.00 0.00 H new ATOM 0 HA2 GLY A 45 9.174 -8.119 -5.416 1.00 0.00 H new ATOM 0 HA3 GLY A 45 7.661 -7.764 -6.226 1.00 0.00 H new ATOM 652 N VAL A 46 7.488 -5.847 -3.856 1.00 0.00 N ATOM 653 CA VAL A 46 7.505 -4.473 -3.356 1.00 0.00 C ATOM 654 C VAL A 46 8.877 -4.112 -2.784 1.00 0.00 C ATOM 655 O VAL A 46 9.555 -4.956 -2.193 1.00 0.00 O ATOM 656 CB VAL A 46 6.434 -4.249 -2.265 1.00 0.00 C ATOM 657 CG1 VAL A 46 6.279 -2.767 -1.957 1.00 0.00 C ATOM 658 CG2 VAL A 46 5.100 -4.855 -2.683 1.00 0.00 C ATOM 0 H VAL A 46 6.816 -6.455 -3.387 1.00 0.00 H new ATOM 0 HA VAL A 46 7.283 -3.829 -4.207 1.00 0.00 H new ATOM 0 HB VAL A 46 6.766 -4.752 -1.357 1.00 0.00 H new ATOM 0 HG11 VAL A 46 5.520 -2.633 -1.186 1.00 0.00 H new ATOM 0 HG12 VAL A 46 7.230 -2.368 -1.603 1.00 0.00 H new ATOM 0 HG13 VAL A 46 5.976 -2.237 -2.860 1.00 0.00 H new ATOM 0 HG21 VAL A 46 4.362 -4.685 -1.899 1.00 0.00 H new ATOM 0 HG22 VAL A 46 4.762 -4.388 -3.608 1.00 0.00 H new ATOM 0 HG23 VAL A 46 5.221 -5.927 -2.841 1.00 0.00 H new ATOM 668 N GLN A 47 9.277 -2.855 -2.963 1.00 0.00 N ATOM 669 CA GLN A 47 10.565 -2.380 -2.467 1.00 0.00 C ATOM 670 C GLN A 47 10.414 -1.061 -1.710 1.00 0.00 C ATOM 671 O GLN A 47 9.335 -0.463 -1.688 1.00 0.00 O ATOM 672 CB GLN A 47 11.549 -2.203 -3.628 1.00 0.00 C ATOM 673 CG GLN A 47 12.813 -3.043 -3.493 1.00 0.00 C ATOM 674 CD GLN A 47 13.501 -3.302 -4.823 1.00 0.00 C ATOM 675 OE1 GLN A 47 13.104 -2.768 -5.860 1.00 0.00 O ATOM 676 NE2 GLN A 47 14.543 -4.126 -4.798 1.00 0.00 N ATOM 0 H GLN A 47 8.726 -2.147 -3.449 1.00 0.00 H new ATOM 0 HA GLN A 47 10.954 -3.129 -1.777 1.00 0.00 H new ATOM 0 HB2 GLN A 47 11.048 -2.464 -4.560 1.00 0.00 H new ATOM 0 HB3 GLN A 47 11.828 -1.152 -3.699 1.00 0.00 H new ATOM 0 HG2 GLN A 47 13.509 -2.537 -2.823 1.00 0.00 H new ATOM 0 HG3 GLN A 47 12.561 -3.997 -3.029 1.00 0.00 H new ATOM 0 HE21 GLN A 47 14.839 -4.547 -3.917 1.00 0.00 H new ATOM 0 HE22 GLN A 47 15.047 -4.337 -5.659 1.00 0.00 H new ATOM 685 N THR A 48 11.509 -0.614 -1.095 1.00 0.00 N ATOM 686 CA THR A 48 11.512 0.636 -0.340 1.00 0.00 C ATOM 687 C THR A 48 11.712 1.827 -1.273 1.00 0.00 C ATOM 688 O THR A 48 12.448 1.742 -2.258 1.00 0.00 O ATOM 689 CB THR A 48 12.613 0.622 0.726 1.00 0.00 C ATOM 690 OG1 THR A 48 13.893 0.509 0.130 1.00 0.00 O ATOM 691 CG2 THR A 48 12.476 -0.507 1.724 1.00 0.00 C ATOM 0 H THR A 48 12.405 -1.101 -1.106 1.00 0.00 H new ATOM 0 HA THR A 48 10.545 0.733 0.154 1.00 0.00 H new ATOM 0 HB THR A 48 12.503 1.569 1.255 1.00 0.00 H new ATOM 0 HG1 THR A 48 14.580 0.504 0.829 1.00 0.00 H new ATOM 0 HG21 THR A 48 13.289 -0.454 2.448 1.00 0.00 H new ATOM 0 HG22 THR A 48 11.522 -0.420 2.243 1.00 0.00 H new ATOM 0 HG23 THR A 48 12.518 -1.462 1.201 1.00 0.00 H new ATOM 699 N GLY A 49 11.048 2.935 -0.956 1.00 0.00 N ATOM 700 CA GLY A 49 11.157 4.130 -1.774 1.00 0.00 C ATOM 701 C GLY A 49 10.381 4.020 -3.079 1.00 0.00 C ATOM 702 O GLY A 49 10.724 4.674 -4.064 1.00 0.00 O ATOM 0 H GLY A 49 10.435 3.026 -0.146 1.00 0.00 H new ATOM 0 HA2 GLY A 49 10.790 4.987 -1.209 1.00 0.00 H new ATOM 0 HA3 GLY A 49 12.207 4.320 -1.995 1.00 0.00 H new ATOM 706 N ASP A 50 9.332 3.194 -3.083 1.00 0.00 N ATOM 707 CA ASP A 50 8.503 3.000 -4.274 1.00 0.00 C ATOM 708 C ASP A 50 7.466 4.117 -4.396 1.00 0.00 C ATOM 709 O ASP A 50 7.321 4.937 -3.488 1.00 0.00 O ATOM 710 CB ASP A 50 7.804 1.634 -4.215 1.00 0.00 C ATOM 711 CG ASP A 50 8.641 0.508 -4.802 1.00 0.00 C ATOM 712 OD1 ASP A 50 9.886 0.618 -4.796 1.00 0.00 O ATOM 713 OD2 ASP A 50 8.046 -0.489 -5.264 1.00 0.00 O ATOM 0 H ASP A 50 9.037 2.648 -2.273 1.00 0.00 H new ATOM 0 HA ASP A 50 9.148 3.030 -5.152 1.00 0.00 H new ATOM 0 HB2 ASP A 50 7.567 1.399 -3.177 1.00 0.00 H new ATOM 0 HB3 ASP A 50 6.858 1.693 -4.753 1.00 0.00 H new ATOM 718 N ARG A 51 6.744 4.147 -5.520 1.00 0.00 N ATOM 719 CA ARG A 51 5.719 5.169 -5.745 1.00 0.00 C ATOM 720 C ARG A 51 4.352 4.527 -5.994 1.00 0.00 C ATOM 721 O ARG A 51 3.916 4.398 -7.138 1.00 0.00 O ATOM 722 CB ARG A 51 6.113 6.063 -6.927 1.00 0.00 C ATOM 723 CG ARG A 51 5.987 7.551 -6.639 1.00 0.00 C ATOM 724 CD ARG A 51 4.670 8.114 -7.154 1.00 0.00 C ATOM 725 NE ARG A 51 4.672 8.296 -8.608 1.00 0.00 N ATOM 726 CZ ARG A 51 5.262 9.319 -9.237 1.00 0.00 C ATOM 727 NH1 ARG A 51 5.921 10.249 -8.549 1.00 0.00 N ATOM 728 NH2 ARG A 51 5.191 9.411 -10.561 1.00 0.00 N ATOM 0 H ARG A 51 6.850 3.479 -6.284 1.00 0.00 H new ATOM 0 HA ARG A 51 5.646 5.784 -4.848 1.00 0.00 H new ATOM 0 HB2 ARG A 51 7.142 5.843 -7.210 1.00 0.00 H new ATOM 0 HB3 ARG A 51 5.487 5.814 -7.784 1.00 0.00 H new ATOM 0 HG2 ARG A 51 6.060 7.721 -5.565 1.00 0.00 H new ATOM 0 HG3 ARG A 51 6.817 8.083 -7.104 1.00 0.00 H new ATOM 0 HD2 ARG A 51 3.857 7.443 -6.875 1.00 0.00 H new ATOM 0 HD3 ARG A 51 4.473 9.071 -6.671 1.00 0.00 H new ATOM 0 HE ARG A 51 4.193 7.598 -9.177 1.00 0.00 H new ATOM 0 HH11 ARG A 51 5.980 10.186 -7.533 1.00 0.00 H new ATOM 0 HH12 ARG A 51 6.367 11.025 -9.038 1.00 0.00 H new ATOM 0 HH21 ARG A 51 4.688 8.703 -11.095 1.00 0.00 H new ATOM 0 HH22 ARG A 51 5.640 10.190 -11.043 1.00 0.00 H new ATOM 742 N ILE A 52 3.677 4.131 -4.914 1.00 0.00 N ATOM 743 CA ILE A 52 2.362 3.504 -5.021 1.00 0.00 C ATOM 744 C ILE A 52 1.301 4.520 -5.460 1.00 0.00 C ATOM 745 O ILE A 52 1.018 5.496 -4.761 1.00 0.00 O ATOM 746 CB ILE A 52 1.947 2.805 -3.700 1.00 0.00 C ATOM 747 CG1 ILE A 52 0.605 2.074 -3.862 1.00 0.00 C ATOM 748 CG2 ILE A 52 1.901 3.791 -2.540 1.00 0.00 C ATOM 749 CD1 ILE A 52 -0.613 2.976 -3.811 1.00 0.00 C ATOM 0 H ILE A 52 4.019 4.234 -3.959 1.00 0.00 H new ATOM 0 HA ILE A 52 2.433 2.733 -5.788 1.00 0.00 H new ATOM 0 HB ILE A 52 2.708 2.060 -3.466 1.00 0.00 H new ATOM 0 HG12 ILE A 52 0.608 1.542 -4.814 1.00 0.00 H new ATOM 0 HG13 ILE A 52 0.518 1.323 -3.077 1.00 0.00 H new ATOM 0 HG21 ILE A 52 1.607 3.268 -1.630 1.00 0.00 H new ATOM 0 HG22 ILE A 52 2.887 4.235 -2.401 1.00 0.00 H new ATOM 0 HG23 ILE A 52 1.177 4.576 -2.758 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -1.515 2.377 -3.934 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -0.646 3.489 -2.850 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -0.555 3.712 -4.613 1.00 0.00 H new ATOM 761 N ILE A 53 0.731 4.282 -6.641 1.00 0.00 N ATOM 762 CA ILE A 53 -0.286 5.167 -7.203 1.00 0.00 C ATOM 763 C ILE A 53 -1.698 4.627 -6.967 1.00 0.00 C ATOM 764 O ILE A 53 -2.617 5.397 -6.678 1.00 0.00 O ATOM 765 CB ILE A 53 -0.068 5.371 -8.720 1.00 0.00 C ATOM 766 CG1 ILE A 53 1.367 5.828 -8.998 1.00 0.00 C ATOM 767 CG2 ILE A 53 -1.067 6.378 -9.279 1.00 0.00 C ATOM 768 CD1 ILE A 53 1.798 5.623 -10.435 1.00 0.00 C ATOM 0 H ILE A 53 0.958 3.480 -7.228 1.00 0.00 H new ATOM 0 HA ILE A 53 -0.187 6.124 -6.691 1.00 0.00 H new ATOM 0 HB ILE A 53 -0.231 4.416 -9.220 1.00 0.00 H new ATOM 0 HG12 ILE A 53 1.459 6.885 -8.747 1.00 0.00 H new ATOM 0 HG13 ILE A 53 2.047 5.284 -8.342 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -0.895 6.506 -10.348 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -2.081 6.013 -9.116 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -0.940 7.335 -8.774 1.00 0.00 H new ATOM 0 HD11 ILE A 53 2.824 5.969 -10.560 1.00 0.00 H new ATOM 0 HD12 ILE A 53 1.739 4.564 -10.685 1.00 0.00 H new ATOM 0 HD13 ILE A 53 1.142 6.189 -11.096 1.00 0.00 H new ATOM 780 N LYS A 54 -1.874 3.307 -7.099 1.00 0.00 N ATOM 781 CA LYS A 54 -3.191 2.691 -6.901 1.00 0.00 C ATOM 782 C LYS A 54 -3.080 1.370 -6.141 1.00 0.00 C ATOM 783 O LYS A 54 -1.986 0.833 -5.971 1.00 0.00 O ATOM 784 CB LYS A 54 -3.877 2.453 -8.253 1.00 0.00 C ATOM 785 CG LYS A 54 -4.045 3.715 -9.087 1.00 0.00 C ATOM 786 CD LYS A 54 -4.011 3.410 -10.578 1.00 0.00 C ATOM 787 CE LYS A 54 -5.246 3.942 -11.289 1.00 0.00 C ATOM 788 NZ LYS A 54 -5.341 5.430 -11.218 1.00 0.00 N ATOM 0 H LYS A 54 -1.130 2.651 -7.339 1.00 0.00 H new ATOM 0 HA LYS A 54 -3.791 3.379 -6.306 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -3.296 1.727 -8.822 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -4.858 2.010 -8.079 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -4.990 4.195 -8.835 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -3.253 4.422 -8.842 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -3.118 3.852 -11.020 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -3.941 2.333 -10.728 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -5.224 3.631 -12.333 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -6.138 3.501 -10.843 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -6.179 5.750 -11.744 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -5.423 5.726 -10.224 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -4.488 5.853 -11.636 1.00 0.00 H new ATOM 802 N VAL A 55 -4.226 0.847 -5.691 1.00 0.00 N ATOM 803 CA VAL A 55 -4.259 -0.419 -4.959 1.00 0.00 C ATOM 804 C VAL A 55 -5.476 -1.254 -5.355 1.00 0.00 C ATOM 805 O VAL A 55 -6.613 -0.925 -5.006 1.00 0.00 O ATOM 806 CB VAL A 55 -4.258 -0.208 -3.427 1.00 0.00 C ATOM 807 CG1 VAL A 55 -2.921 0.353 -2.965 1.00 0.00 C ATOM 808 CG2 VAL A 55 -5.404 0.701 -2.996 1.00 0.00 C ATOM 0 H VAL A 55 -5.140 1.281 -5.822 1.00 0.00 H new ATOM 0 HA VAL A 55 -3.350 -0.955 -5.231 1.00 0.00 H new ATOM 0 HB VAL A 55 -4.406 -1.178 -2.953 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -2.940 0.495 -1.884 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -2.124 -0.344 -3.226 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -2.740 1.311 -3.453 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -5.378 0.831 -1.914 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -5.301 1.672 -3.481 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -6.354 0.251 -3.284 1.00 0.00 H new ATOM 818 N ASN A 56 -5.223 -2.337 -6.092 1.00 0.00 N ATOM 819 CA ASN A 56 -6.280 -3.238 -6.552 1.00 0.00 C ATOM 820 C ASN A 56 -7.290 -2.500 -7.434 1.00 0.00 C ATOM 821 O ASN A 56 -8.486 -2.800 -7.411 1.00 0.00 O ATOM 822 CB ASN A 56 -6.987 -3.883 -5.352 1.00 0.00 C ATOM 823 CG ASN A 56 -7.004 -5.398 -5.438 1.00 0.00 C ATOM 824 OD1 ASN A 56 -5.992 -6.023 -5.755 1.00 0.00 O ATOM 825 ND2 ASN A 56 -8.154 -6.001 -5.152 1.00 0.00 N ATOM 0 H ASN A 56 -4.286 -2.613 -6.385 1.00 0.00 H new ATOM 0 HA ASN A 56 -5.820 -4.022 -7.153 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -6.487 -3.579 -4.432 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -8.011 -3.513 -5.295 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -8.220 -7.018 -5.191 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -8.970 -5.446 -4.893 1.00 0.00 H new ATOM 832 N GLY A 57 -6.801 -1.526 -8.204 1.00 0.00 N ATOM 833 CA GLY A 57 -7.673 -0.752 -9.071 1.00 0.00 C ATOM 834 C GLY A 57 -8.185 0.506 -8.392 1.00 0.00 C ATOM 835 O GLY A 57 -8.285 1.560 -9.021 1.00 0.00 O ATOM 0 H GLY A 57 -5.817 -1.261 -8.241 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -7.133 -0.480 -9.978 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -8.519 -1.368 -9.377 1.00 0.00 H new ATOM 839 N THR A 58 -8.501 0.393 -7.098 1.00 0.00 N ATOM 840 CA THR A 58 -8.997 1.524 -6.321 1.00 0.00 C ATOM 841 C THR A 58 -7.901 2.577 -6.144 1.00 0.00 C ATOM 842 O THR A 58 -7.044 2.460 -5.265 1.00 0.00 O ATOM 843 CB THR A 58 -9.510 1.049 -4.953 1.00 0.00 C ATOM 844 OG1 THR A 58 -10.234 -0.164 -5.082 1.00 0.00 O ATOM 845 CG2 THR A 58 -10.415 2.049 -4.264 1.00 0.00 C ATOM 0 H THR A 58 -8.420 -0.475 -6.569 1.00 0.00 H new ATOM 0 HA THR A 58 -9.826 1.978 -6.864 1.00 0.00 H new ATOM 0 HB THR A 58 -8.615 0.917 -4.345 1.00 0.00 H new ATOM 0 HG1 THR A 58 -10.551 -0.451 -4.200 1.00 0.00 H new ATOM 0 HG21 THR A 58 -10.739 1.646 -3.304 1.00 0.00 H new ATOM 0 HG22 THR A 58 -9.872 2.980 -4.102 1.00 0.00 H new ATOM 0 HG23 THR A 58 -11.287 2.242 -4.889 1.00 0.00 H new ATOM 853 N LEU A 59 -7.933 3.597 -7.000 1.00 0.00 N ATOM 854 CA LEU A 59 -6.947 4.677 -6.965 1.00 0.00 C ATOM 855 C LEU A 59 -6.965 5.398 -5.617 1.00 0.00 C ATOM 856 O LEU A 59 -8.032 5.670 -5.063 1.00 0.00 O ATOM 857 CB LEU A 59 -7.208 5.677 -8.101 1.00 0.00 C ATOM 858 CG LEU A 59 -8.560 6.403 -8.050 1.00 0.00 C ATOM 859 CD1 LEU A 59 -8.449 7.792 -8.662 1.00 0.00 C ATOM 860 CD2 LEU A 59 -9.638 5.596 -8.762 1.00 0.00 C ATOM 0 H LEU A 59 -8.636 3.699 -7.732 1.00 0.00 H new ATOM 0 HA LEU A 59 -5.961 4.234 -7.101 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -6.414 6.424 -8.092 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -7.136 5.147 -9.051 1.00 0.00 H new ATOM 0 HG LEU A 59 -8.845 6.507 -7.003 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -9.418 8.289 -8.615 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -7.715 8.376 -8.107 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -8.134 7.707 -9.702 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -10.586 6.131 -8.712 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -9.356 5.454 -9.805 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -9.744 4.625 -8.279 1.00 0.00 H new ATOM 872 N VAL A 60 -5.777 5.711 -5.099 1.00 0.00 N ATOM 873 CA VAL A 60 -5.662 6.409 -3.816 1.00 0.00 C ATOM 874 C VAL A 60 -5.450 7.913 -4.013 1.00 0.00 C ATOM 875 O VAL A 60 -4.735 8.555 -3.241 1.00 0.00 O ATOM 876 CB VAL A 60 -4.518 5.840 -2.945 1.00 0.00 C ATOM 877 CG1 VAL A 60 -4.886 4.464 -2.413 1.00 0.00 C ATOM 878 CG2 VAL A 60 -3.205 5.789 -3.717 1.00 0.00 C ATOM 0 H VAL A 60 -4.885 5.494 -5.544 1.00 0.00 H new ATOM 0 HA VAL A 60 -6.606 6.247 -3.295 1.00 0.00 H new ATOM 0 HB VAL A 60 -4.376 6.511 -2.098 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -4.069 4.080 -1.802 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -5.789 4.538 -1.807 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -5.065 3.787 -3.248 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -2.422 5.384 -3.076 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -3.323 5.151 -4.593 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -2.930 6.795 -4.035 1.00 0.00 H new ATOM 888 N THR A 61 -6.087 8.474 -5.043 1.00 0.00 N ATOM 889 CA THR A 61 -5.977 9.901 -5.326 1.00 0.00 C ATOM 890 C THR A 61 -7.287 10.634 -4.989 1.00 0.00 C ATOM 891 O THR A 61 -7.505 11.768 -5.428 1.00 0.00 O ATOM 892 CB THR A 61 -5.592 10.125 -6.796 1.00 0.00 C ATOM 893 OG1 THR A 61 -6.666 9.797 -7.661 1.00 0.00 O ATOM 894 CG2 THR A 61 -4.390 9.310 -7.236 1.00 0.00 C ATOM 0 H THR A 61 -6.683 7.960 -5.692 1.00 0.00 H new ATOM 0 HA THR A 61 -5.191 10.314 -4.694 1.00 0.00 H new ATOM 0 HB THR A 61 -5.342 11.184 -6.862 1.00 0.00 H new ATOM 0 HG1 THR A 61 -6.320 9.623 -8.561 1.00 0.00 H new ATOM 0 HG21 THR A 61 -4.174 9.517 -8.284 1.00 0.00 H new ATOM 0 HG22 THR A 61 -3.526 9.578 -6.628 1.00 0.00 H new ATOM 0 HG23 THR A 61 -4.605 8.249 -7.113 1.00 0.00 H new ATOM 902 N HIS A 62 -8.153 9.979 -4.203 1.00 0.00 N ATOM 903 CA HIS A 62 -9.437 10.558 -3.799 1.00 0.00 C ATOM 904 C HIS A 62 -10.122 9.681 -2.738 1.00 0.00 C ATOM 905 O HIS A 62 -11.323 9.414 -2.821 1.00 0.00 O ATOM 906 CB HIS A 62 -10.351 10.725 -5.024 1.00 0.00 C ATOM 907 CG HIS A 62 -11.080 12.034 -5.060 1.00 0.00 C ATOM 908 ND1 HIS A 62 -12.454 12.131 -5.159 1.00 0.00 N ATOM 909 CD2 HIS A 62 -10.619 13.307 -5.016 1.00 0.00 C ATOM 910 CE1 HIS A 62 -12.804 13.405 -5.176 1.00 0.00 C ATOM 911 NE2 HIS A 62 -11.709 14.139 -5.087 1.00 0.00 N ATOM 0 H HIS A 62 -7.984 9.043 -3.834 1.00 0.00 H new ATOM 0 HA HIS A 62 -9.250 11.539 -3.361 1.00 0.00 H new ATOM 0 HB2 HIS A 62 -9.751 10.629 -5.929 1.00 0.00 H new ATOM 0 HB3 HIS A 62 -11.079 9.914 -5.036 1.00 0.00 H new ATOM 0 HD2 HIS A 62 -9.586 13.611 -4.939 1.00 0.00 H new ATOM 0 HE1 HIS A 62 -13.813 13.782 -5.250 1.00 0.00 H new ATOM 0 HE2 HIS A 62 -11.678 15.158 -5.073 1.00 0.00 H new ATOM 920 N SER A 63 -9.347 9.230 -1.745 1.00 0.00 N ATOM 921 CA SER A 63 -9.876 8.379 -0.676 1.00 0.00 C ATOM 922 C SER A 63 -9.324 8.788 0.693 1.00 0.00 C ATOM 923 O SER A 63 -8.316 9.491 0.782 1.00 0.00 O ATOM 924 CB SER A 63 -9.543 6.909 -0.956 1.00 0.00 C ATOM 925 OG SER A 63 -10.514 6.316 -1.801 1.00 0.00 O ATOM 0 H SER A 63 -8.353 9.441 -1.661 1.00 0.00 H new ATOM 0 HA SER A 63 -10.958 8.507 -0.655 1.00 0.00 H new ATOM 0 HB2 SER A 63 -8.560 6.838 -1.422 1.00 0.00 H new ATOM 0 HB3 SER A 63 -9.491 6.360 -0.016 1.00 0.00 H new ATOM 0 HG SER A 63 -10.277 5.379 -1.965 1.00 0.00 H new ATOM 931 N ASN A 64 -9.999 8.341 1.756 1.00 0.00 N ATOM 932 CA ASN A 64 -9.588 8.658 3.128 1.00 0.00 C ATOM 933 C ASN A 64 -8.524 7.682 3.633 1.00 0.00 C ATOM 934 O ASN A 64 -8.315 6.617 3.048 1.00 0.00 O ATOM 935 CB ASN A 64 -10.800 8.634 4.068 1.00 0.00 C ATOM 936 CG ASN A 64 -11.371 10.018 4.320 1.00 0.00 C ATOM 937 OD1 ASN A 64 -10.631 10.993 4.452 1.00 0.00 O ATOM 938 ND2 ASN A 64 -12.695 10.112 4.394 1.00 0.00 N ATOM 0 H ASN A 64 -10.833 7.758 1.693 1.00 0.00 H new ATOM 0 HA ASN A 64 -9.157 9.659 3.119 1.00 0.00 H new ATOM 0 HB2 ASN A 64 -11.575 7.998 3.640 1.00 0.00 H new ATOM 0 HB3 ASN A 64 -10.509 8.186 5.018 1.00 0.00 H new ATOM 0 HD21 ASN A 64 -13.133 11.017 4.566 1.00 0.00 H new ATOM 0 HD22 ASN A 64 -13.273 9.279 4.279 1.00 0.00 H new ATOM 945 N HIS A 65 -7.859 8.053 4.730 1.00 0.00 N ATOM 946 CA HIS A 65 -6.815 7.215 5.324 1.00 0.00 C ATOM 947 C HIS A 65 -7.377 5.856 5.743 1.00 0.00 C ATOM 948 O HIS A 65 -7.011 4.826 5.178 1.00 0.00 O ATOM 949 CB HIS A 65 -6.186 7.926 6.530 1.00 0.00 C ATOM 950 CG HIS A 65 -5.187 7.092 7.273 1.00 0.00 C ATOM 951 ND1 HIS A 65 -5.543 6.051 8.105 1.00 0.00 N ATOM 952 CD2 HIS A 65 -3.837 7.150 7.304 1.00 0.00 C ATOM 953 CE1 HIS A 65 -4.456 5.507 8.615 1.00 0.00 C ATOM 954 NE2 HIS A 65 -3.407 6.155 8.147 1.00 0.00 N ATOM 0 H HIS A 65 -8.025 8.929 5.225 1.00 0.00 H new ATOM 0 HA HIS A 65 -6.044 7.046 4.572 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -5.699 8.839 6.188 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -6.978 8.225 7.217 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -3.213 7.848 6.766 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -4.429 4.672 9.300 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -2.434 5.950 8.374 1.00 0.00 H new ATOM 963 N LEU A 66 -8.267 5.864 6.740 1.00 0.00 N ATOM 964 CA LEU A 66 -8.879 4.632 7.238 1.00 0.00 C ATOM 965 C LEU A 66 -9.570 3.859 6.110 1.00 0.00 C ATOM 966 O LEU A 66 -9.633 2.632 6.147 1.00 0.00 O ATOM 967 CB LEU A 66 -9.887 4.938 8.353 1.00 0.00 C ATOM 968 CG LEU A 66 -9.295 5.011 9.766 1.00 0.00 C ATOM 969 CD1 LEU A 66 -8.541 6.319 9.969 1.00 0.00 C ATOM 970 CD2 LEU A 66 -10.390 4.857 10.813 1.00 0.00 C ATOM 0 H LEU A 66 -8.578 6.710 7.217 1.00 0.00 H new ATOM 0 HA LEU A 66 -8.080 4.010 7.643 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -10.373 5.888 8.131 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -10.662 4.172 8.340 1.00 0.00 H new ATOM 0 HG LEU A 66 -8.589 4.189 9.882 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -8.130 6.349 10.978 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -7.730 6.388 9.244 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -9.223 7.158 9.830 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -9.951 4.911 11.809 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -11.122 5.656 10.695 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -10.882 3.893 10.686 1.00 0.00 H new ATOM 982 N GLU A 67 -10.079 4.580 5.109 1.00 0.00 N ATOM 983 CA GLU A 67 -10.753 3.944 3.978 1.00 0.00 C ATOM 984 C GLU A 67 -9.794 3.038 3.207 1.00 0.00 C ATOM 985 O GLU A 67 -10.133 1.897 2.889 1.00 0.00 O ATOM 986 CB GLU A 67 -11.342 5.000 3.039 1.00 0.00 C ATOM 987 CG GLU A 67 -12.771 5.387 3.380 1.00 0.00 C ATOM 988 CD GLU A 67 -13.703 5.291 2.188 1.00 0.00 C ATOM 989 OE1 GLU A 67 -14.037 4.157 1.783 1.00 0.00 O ATOM 990 OE2 GLU A 67 -14.098 6.351 1.658 1.00 0.00 O ATOM 0 H GLU A 67 -10.037 5.598 5.059 1.00 0.00 H new ATOM 0 HA GLU A 67 -11.563 3.332 4.374 1.00 0.00 H new ATOM 0 HB2 GLU A 67 -10.716 5.892 3.070 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -11.310 4.623 2.017 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -13.138 4.740 4.176 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -12.785 6.406 3.766 1.00 0.00 H new ATOM 997 N VAL A 68 -8.600 3.549 2.908 1.00 0.00 N ATOM 998 CA VAL A 68 -7.600 2.778 2.170 1.00 0.00 C ATOM 999 C VAL A 68 -7.170 1.536 2.953 1.00 0.00 C ATOM 1000 O VAL A 68 -7.209 0.422 2.428 1.00 0.00 O ATOM 1001 CB VAL A 68 -6.349 3.624 1.836 1.00 0.00 C ATOM 1002 CG1 VAL A 68 -5.391 2.837 0.950 1.00 0.00 C ATOM 1003 CG2 VAL A 68 -6.743 4.935 1.166 1.00 0.00 C ATOM 0 H VAL A 68 -8.302 4.490 3.164 1.00 0.00 H new ATOM 0 HA VAL A 68 -8.073 2.472 1.237 1.00 0.00 H new ATOM 0 HB VAL A 68 -5.840 3.860 2.770 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -4.517 3.449 0.726 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -5.077 1.931 1.469 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -5.893 2.567 0.021 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -5.846 5.512 0.941 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -7.280 4.724 0.241 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -7.385 5.508 1.836 1.00 0.00 H new ATOM 1013 N VAL A 69 -6.759 1.733 4.206 1.00 0.00 N ATOM 1014 CA VAL A 69 -6.323 0.621 5.049 1.00 0.00 C ATOM 1015 C VAL A 69 -7.446 -0.402 5.245 1.00 0.00 C ATOM 1016 O VAL A 69 -7.206 -1.611 5.185 1.00 0.00 O ATOM 1017 CB VAL A 69 -5.802 1.110 6.423 1.00 0.00 C ATOM 1018 CG1 VAL A 69 -6.898 1.807 7.215 1.00 0.00 C ATOM 1019 CG2 VAL A 69 -5.211 -0.047 7.216 1.00 0.00 C ATOM 0 H VAL A 69 -6.719 2.647 4.657 1.00 0.00 H new ATOM 0 HA VAL A 69 -5.498 0.136 4.528 1.00 0.00 H new ATOM 0 HB VAL A 69 -5.013 1.839 6.241 1.00 0.00 H new ATOM 0 HG11 VAL A 69 -6.500 2.138 8.174 1.00 0.00 H new ATOM 0 HG12 VAL A 69 -7.259 2.670 6.655 1.00 0.00 H new ATOM 0 HG13 VAL A 69 -7.722 1.114 7.384 1.00 0.00 H new ATOM 0 HG21 VAL A 69 -4.851 0.318 8.178 1.00 0.00 H new ATOM 0 HG22 VAL A 69 -5.977 -0.805 7.379 1.00 0.00 H new ATOM 0 HG23 VAL A 69 -4.381 -0.483 6.660 1.00 0.00 H new ATOM 1029 N LYS A 70 -8.669 0.084 5.465 1.00 0.00 N ATOM 1030 CA LYS A 70 -9.823 -0.797 5.653 1.00 0.00 C ATOM 1031 C LYS A 70 -10.039 -1.677 4.423 1.00 0.00 C ATOM 1032 O LYS A 70 -10.258 -2.881 4.545 1.00 0.00 O ATOM 1033 CB LYS A 70 -11.088 0.025 5.938 1.00 0.00 C ATOM 1034 CG LYS A 70 -12.278 -0.810 6.395 1.00 0.00 C ATOM 1035 CD LYS A 70 -12.094 -1.328 7.813 1.00 0.00 C ATOM 1036 CE LYS A 70 -11.626 -2.776 7.827 1.00 0.00 C ATOM 1037 NZ LYS A 70 -10.470 -2.981 8.745 1.00 0.00 N ATOM 0 H LYS A 70 -8.886 1.079 5.517 1.00 0.00 H new ATOM 0 HA LYS A 70 -9.620 -1.440 6.510 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -10.862 0.767 6.704 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -11.365 0.571 5.036 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -13.185 -0.208 6.343 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -12.414 -1.651 5.716 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -11.368 -0.706 8.336 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -13.035 -1.245 8.356 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -12.450 -3.420 8.133 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -11.345 -3.076 6.817 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -10.426 -3.980 9.030 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -9.589 -2.721 8.257 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -10.587 -2.385 9.589 1.00 0.00 H new ATOM 1051 N LEU A 71 -9.971 -1.066 3.238 1.00 0.00 N ATOM 1052 CA LEU A 71 -10.156 -1.795 1.984 1.00 0.00 C ATOM 1053 C LEU A 71 -9.080 -2.865 1.802 1.00 0.00 C ATOM 1054 O LEU A 71 -9.389 -4.012 1.480 1.00 0.00 O ATOM 1055 CB LEU A 71 -10.141 -0.828 0.794 1.00 0.00 C ATOM 1056 CG LEU A 71 -11.483 -0.656 0.075 1.00 0.00 C ATOM 1057 CD1 LEU A 71 -12.314 0.430 0.743 1.00 0.00 C ATOM 1058 CD2 LEU A 71 -11.262 -0.334 -1.398 1.00 0.00 C ATOM 0 H LEU A 71 -9.789 -0.069 3.122 1.00 0.00 H new ATOM 0 HA LEU A 71 -11.126 -2.290 2.027 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -9.807 0.149 1.144 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -9.403 -1.177 0.072 1.00 0.00 H new ATOM 0 HG LEU A 71 -12.032 -1.595 0.143 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -13.263 0.537 0.218 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -12.503 0.157 1.781 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -11.772 1.375 0.709 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -12.226 -0.215 -1.893 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -10.692 0.591 -1.487 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -10.710 -1.147 -1.869 1.00 0.00 H new ATOM 1070 N ILE A 72 -7.816 -2.487 2.008 1.00 0.00 N ATOM 1071 CA ILE A 72 -6.709 -3.431 1.864 1.00 0.00 C ATOM 1072 C ILE A 72 -6.789 -4.530 2.925 1.00 0.00 C ATOM 1073 O ILE A 72 -6.584 -5.707 2.625 1.00 0.00 O ATOM 1074 CB ILE A 72 -5.330 -2.736 1.956 1.00 0.00 C ATOM 1075 CG1 ILE A 72 -5.241 -1.558 0.977 1.00 0.00 C ATOM 1076 CG2 ILE A 72 -4.214 -3.736 1.679 1.00 0.00 C ATOM 1077 CD1 ILE A 72 -4.172 -0.548 1.343 1.00 0.00 C ATOM 0 H ILE A 72 -7.537 -1.542 2.273 1.00 0.00 H new ATOM 0 HA ILE A 72 -6.805 -3.870 0.871 1.00 0.00 H new ATOM 0 HB ILE A 72 -5.214 -2.347 2.968 1.00 0.00 H new ATOM 0 HG12 ILE A 72 -5.040 -1.941 -0.023 1.00 0.00 H new ATOM 0 HG13 ILE A 72 -6.207 -1.055 0.938 1.00 0.00 H new ATOM 0 HG21 ILE A 72 -3.249 -3.233 1.747 1.00 0.00 H new ATOM 0 HG22 ILE A 72 -4.256 -4.541 2.413 1.00 0.00 H new ATOM 0 HG23 ILE A 72 -4.337 -4.151 0.678 1.00 0.00 H new ATOM 0 HD11 ILE A 72 -4.165 0.257 0.608 1.00 0.00 H new ATOM 0 HD12 ILE A 72 -4.383 -0.137 2.330 1.00 0.00 H new ATOM 0 HD13 ILE A 72 -3.198 -1.037 1.354 1.00 0.00 H new ATOM 1089 N LYS A 73 -7.089 -4.141 4.165 1.00 0.00 N ATOM 1090 CA LYS A 73 -7.197 -5.098 5.265 1.00 0.00 C ATOM 1091 C LYS A 73 -8.408 -6.024 5.096 1.00 0.00 C ATOM 1092 O LYS A 73 -8.412 -7.141 5.613 1.00 0.00 O ATOM 1093 CB LYS A 73 -7.280 -4.370 6.609 1.00 0.00 C ATOM 1094 CG LYS A 73 -5.946 -3.807 7.080 1.00 0.00 C ATOM 1095 CD LYS A 73 -5.916 -3.615 8.587 1.00 0.00 C ATOM 1096 CE LYS A 73 -4.724 -2.771 9.009 1.00 0.00 C ATOM 1097 NZ LYS A 73 -4.134 -3.234 10.296 1.00 0.00 N ATOM 0 H LYS A 73 -7.261 -3.172 4.432 1.00 0.00 H new ATOM 0 HA LYS A 73 -6.297 -5.713 5.247 1.00 0.00 H new ATOM 0 HB2 LYS A 73 -8.000 -3.556 6.528 1.00 0.00 H new ATOM 0 HB3 LYS A 73 -7.661 -5.059 7.363 1.00 0.00 H new ATOM 0 HG2 LYS A 73 -5.142 -4.480 6.783 1.00 0.00 H new ATOM 0 HG3 LYS A 73 -5.760 -2.852 6.588 1.00 0.00 H new ATOM 0 HD2 LYS A 73 -6.839 -3.135 8.914 1.00 0.00 H new ATOM 0 HD3 LYS A 73 -5.870 -4.586 9.079 1.00 0.00 H new ATOM 0 HE2 LYS A 73 -3.963 -2.805 8.229 1.00 0.00 H new ATOM 0 HE3 LYS A 73 -5.034 -1.731 9.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 73 -3.325 -2.630 10.544 1.00 0.00 H new ATOM 0 HZ2 LYS A 73 -4.851 -3.178 11.047 1.00 0.00 H new ATOM 0 HZ3 LYS A 73 -3.813 -4.218 10.197 1.00 0.00 H new ATOM 1111 N SER A 74 -9.435 -5.553 4.378 1.00 0.00 N ATOM 1112 CA SER A 74 -10.647 -6.345 4.155 1.00 0.00 C ATOM 1113 C SER A 74 -10.329 -7.696 3.509 1.00 0.00 C ATOM 1114 O SER A 74 -11.007 -8.690 3.775 1.00 0.00 O ATOM 1115 CB SER A 74 -11.641 -5.571 3.287 1.00 0.00 C ATOM 1116 OG SER A 74 -12.376 -4.640 4.063 1.00 0.00 O ATOM 0 H SER A 74 -9.450 -4.630 3.944 1.00 0.00 H new ATOM 0 HA SER A 74 -11.096 -6.536 5.130 1.00 0.00 H new ATOM 0 HB2 SER A 74 -11.106 -5.047 2.495 1.00 0.00 H new ATOM 0 HB3 SER A 74 -12.326 -6.267 2.803 1.00 0.00 H new ATOM 0 HG SER A 74 -11.785 -3.911 4.345 1.00 0.00 H new ATOM 1122 N GLY A 75 -9.297 -7.729 2.664 1.00 0.00 N ATOM 1123 CA GLY A 75 -8.910 -8.964 2.004 1.00 0.00 C ATOM 1124 C GLY A 75 -7.541 -9.450 2.440 1.00 0.00 C ATOM 1125 O GLY A 75 -6.710 -8.657 2.888 1.00 0.00 O ATOM 0 H GLY A 75 -8.723 -6.920 2.426 1.00 0.00 H new ATOM 0 HA2 GLY A 75 -9.651 -9.734 2.218 1.00 0.00 H new ATOM 0 HA3 GLY A 75 -8.911 -8.812 0.925 1.00 0.00 H new ATOM 1129 N SER A 76 -7.302 -10.755 2.312 1.00 0.00 N ATOM 1130 CA SER A 76 -6.021 -11.344 2.695 1.00 0.00 C ATOM 1131 C SER A 76 -4.888 -10.781 1.838 1.00 0.00 C ATOM 1132 O SER A 76 -3.900 -10.266 2.362 1.00 0.00 O ATOM 1133 CB SER A 76 -6.067 -12.871 2.566 1.00 0.00 C ATOM 1134 OG SER A 76 -7.398 -13.355 2.638 1.00 0.00 O ATOM 0 H SER A 76 -7.980 -11.424 1.946 1.00 0.00 H new ATOM 0 HA SER A 76 -5.831 -11.086 3.737 1.00 0.00 H new ATOM 0 HB2 SER A 76 -5.619 -13.172 1.619 1.00 0.00 H new ATOM 0 HB3 SER A 76 -5.470 -13.323 3.358 1.00 0.00 H new ATOM 0 HG SER A 76 -7.396 -14.331 2.551 1.00 0.00 H new ATOM 1140 N TYR A 77 -5.042 -10.875 0.518 1.00 0.00 N ATOM 1141 CA TYR A 77 -4.037 -10.368 -0.411 1.00 0.00 C ATOM 1142 C TYR A 77 -4.624 -9.261 -1.284 1.00 0.00 C ATOM 1143 O TYR A 77 -5.790 -9.322 -1.679 1.00 0.00 O ATOM 1144 CB TYR A 77 -3.490 -11.500 -1.284 1.00 0.00 C ATOM 1145 CG TYR A 77 -4.519 -12.137 -2.190 1.00 0.00 C ATOM 1146 CD1 TYR A 77 -4.772 -11.623 -3.456 1.00 0.00 C ATOM 1147 CD2 TYR A 77 -5.236 -13.252 -1.779 1.00 0.00 C ATOM 1148 CE1 TYR A 77 -5.707 -12.204 -4.286 1.00 0.00 C ATOM 1149 CE2 TYR A 77 -6.173 -13.840 -2.603 1.00 0.00 C ATOM 1150 CZ TYR A 77 -6.408 -13.312 -3.855 1.00 0.00 C ATOM 1151 OH TYR A 77 -7.342 -13.894 -4.680 1.00 0.00 O ATOM 0 H TYR A 77 -5.854 -11.298 0.069 1.00 0.00 H new ATOM 0 HA TYR A 77 -3.214 -9.952 0.170 1.00 0.00 H new ATOM 0 HB2 TYR A 77 -2.675 -11.111 -1.895 1.00 0.00 H new ATOM 0 HB3 TYR A 77 -3.065 -12.269 -0.638 1.00 0.00 H new ATOM 0 HD1 TYR A 77 -4.227 -10.754 -3.795 1.00 0.00 H new ATOM 0 HD2 TYR A 77 -5.057 -13.666 -0.798 1.00 0.00 H new ATOM 0 HE1 TYR A 77 -5.890 -11.794 -5.268 1.00 0.00 H new ATOM 0 HE2 TYR A 77 -6.720 -14.710 -2.269 1.00 0.00 H new ATOM 0 HH TYR A 77 -7.745 -14.664 -4.227 1.00 0.00 H new ATOM 1161 N VAL A 78 -3.808 -8.250 -1.578 1.00 0.00 N ATOM 1162 CA VAL A 78 -4.241 -7.125 -2.399 1.00 0.00 C ATOM 1163 C VAL A 78 -3.144 -6.700 -3.376 1.00 0.00 C ATOM 1164 O VAL A 78 -1.950 -6.816 -3.078 1.00 0.00 O ATOM 1165 CB VAL A 78 -4.634 -5.911 -1.525 1.00 0.00 C ATOM 1166 CG1 VAL A 78 -5.285 -4.824 -2.370 1.00 0.00 C ATOM 1167 CG2 VAL A 78 -5.560 -6.334 -0.391 1.00 0.00 C ATOM 0 H VAL A 78 -2.841 -8.189 -1.258 1.00 0.00 H new ATOM 0 HA VAL A 78 -5.113 -7.460 -2.960 1.00 0.00 H new ATOM 0 HB VAL A 78 -3.723 -5.504 -1.087 1.00 0.00 H new ATOM 0 HG11 VAL A 78 -5.553 -3.980 -1.734 1.00 0.00 H new ATOM 0 HG12 VAL A 78 -4.586 -4.492 -3.138 1.00 0.00 H new ATOM 0 HG13 VAL A 78 -6.183 -5.220 -2.844 1.00 0.00 H new ATOM 0 HG21 VAL A 78 -5.822 -5.463 0.209 1.00 0.00 H new ATOM 0 HG22 VAL A 78 -6.466 -6.774 -0.806 1.00 0.00 H new ATOM 0 HG23 VAL A 78 -5.055 -7.068 0.237 1.00 0.00 H new ATOM 1177 N ALA A 79 -3.559 -6.195 -4.538 1.00 0.00 N ATOM 1178 CA ALA A 79 -2.620 -5.737 -5.556 1.00 0.00 C ATOM 1179 C ALA A 79 -2.309 -4.257 -5.362 1.00 0.00 C ATOM 1180 O ALA A 79 -3.187 -3.474 -5.002 1.00 0.00 O ATOM 1181 CB ALA A 79 -3.179 -5.986 -6.951 1.00 0.00 C ATOM 0 H ALA A 79 -4.541 -6.094 -4.796 1.00 0.00 H new ATOM 0 HA ALA A 79 -1.694 -6.303 -5.452 1.00 0.00 H new ATOM 0 HB1 ALA A 79 -2.464 -5.638 -7.697 1.00 0.00 H new ATOM 0 HB2 ALA A 79 -3.355 -7.053 -7.087 1.00 0.00 H new ATOM 0 HB3 ALA A 79 -4.118 -5.446 -7.068 1.00 0.00 H new ATOM 1187 N LEU A 80 -1.056 -3.879 -5.586 1.00 0.00 N ATOM 1188 CA LEU A 80 -0.641 -2.491 -5.420 1.00 0.00 C ATOM 1189 C LEU A 80 0.024 -1.961 -6.685 1.00 0.00 C ATOM 1190 O LEU A 80 1.098 -2.421 -7.079 1.00 0.00 O ATOM 1191 CB LEU A 80 0.315 -2.363 -4.228 1.00 0.00 C ATOM 1192 CG LEU A 80 -0.353 -2.029 -2.889 1.00 0.00 C ATOM 1193 CD1 LEU A 80 -1.306 -3.141 -2.470 1.00 0.00 C ATOM 1194 CD2 LEU A 80 0.700 -1.786 -1.815 1.00 0.00 C ATOM 0 H LEU A 80 -0.312 -4.511 -5.882 1.00 0.00 H new ATOM 0 HA LEU A 80 -1.532 -1.893 -5.229 1.00 0.00 H new ATOM 0 HB2 LEU A 80 0.862 -3.299 -4.119 1.00 0.00 H new ATOM 0 HB3 LEU A 80 1.049 -1.589 -4.453 1.00 0.00 H new ATOM 0 HG LEU A 80 -0.934 -1.115 -3.013 1.00 0.00 H new ATOM 0 HD11 LEU A 80 -1.769 -2.884 -1.517 1.00 0.00 H new ATOM 0 HD12 LEU A 80 -2.079 -3.262 -3.228 1.00 0.00 H new ATOM 0 HD13 LEU A 80 -0.752 -4.074 -2.364 1.00 0.00 H new ATOM 0 HD21 LEU A 80 0.209 -1.550 -0.871 1.00 0.00 H new ATOM 0 HD22 LEU A 80 1.309 -2.682 -1.693 1.00 0.00 H new ATOM 0 HD23 LEU A 80 1.336 -0.952 -2.111 1.00 0.00 H new ATOM 1206 N THR A 81 -0.618 -0.975 -7.307 1.00 0.00 N ATOM 1207 CA THR A 81 -0.093 -0.355 -8.517 1.00 0.00 C ATOM 1208 C THR A 81 0.870 0.764 -8.139 1.00 0.00 C ATOM 1209 O THR A 81 0.442 1.862 -7.757 1.00 0.00 O ATOM 1210 CB THR A 81 -1.233 0.201 -9.376 1.00 0.00 C ATOM 1211 OG1 THR A 81 -2.296 -0.732 -9.465 1.00 0.00 O ATOM 1212 CG2 THR A 81 -0.806 0.553 -10.786 1.00 0.00 C ATOM 0 H THR A 81 -1.507 -0.588 -6.990 1.00 0.00 H new ATOM 0 HA THR A 81 0.438 -1.109 -9.098 1.00 0.00 H new ATOM 0 HB THR A 81 -1.553 1.115 -8.875 1.00 0.00 H new ATOM 0 HG1 THR A 81 -3.015 -0.358 -10.016 1.00 0.00 H new ATOM 0 HG21 THR A 81 -1.661 0.941 -11.339 1.00 0.00 H new ATOM 0 HG22 THR A 81 -0.023 1.311 -10.751 1.00 0.00 H new ATOM 0 HG23 THR A 81 -0.426 -0.339 -11.284 1.00 0.00 H new ATOM 1220 N VAL A 82 2.168 0.472 -8.222 1.00 0.00 N ATOM 1221 CA VAL A 82 3.206 1.438 -7.867 1.00 0.00 C ATOM 1222 C VAL A 82 4.073 1.817 -9.070 1.00 0.00 C ATOM 1223 O VAL A 82 3.907 1.285 -10.167 1.00 0.00 O ATOM 1224 CB VAL A 82 4.113 0.895 -6.738 1.00 0.00 C ATOM 1225 CG1 VAL A 82 3.280 0.383 -5.570 1.00 0.00 C ATOM 1226 CG2 VAL A 82 5.035 -0.200 -7.260 1.00 0.00 C ATOM 0 H VAL A 82 2.526 -0.431 -8.534 1.00 0.00 H new ATOM 0 HA VAL A 82 2.688 2.331 -7.518 1.00 0.00 H new ATOM 0 HB VAL A 82 4.731 1.718 -6.380 1.00 0.00 H new ATOM 0 HG11 VAL A 82 3.941 0.007 -4.789 1.00 0.00 H new ATOM 0 HG12 VAL A 82 2.674 1.196 -5.171 1.00 0.00 H new ATOM 0 HG13 VAL A 82 2.628 -0.421 -5.913 1.00 0.00 H new ATOM 0 HG21 VAL A 82 5.663 -0.565 -6.447 1.00 0.00 H new ATOM 0 HG22 VAL A 82 4.437 -1.022 -7.654 1.00 0.00 H new ATOM 0 HG23 VAL A 82 5.666 0.203 -8.053 1.00 0.00 H new ATOM 1236 N GLN A 83 4.995 2.751 -8.847 1.00 0.00 N ATOM 1237 CA GLN A 83 5.895 3.221 -9.893 1.00 0.00 C ATOM 1238 C GLN A 83 7.309 3.414 -9.344 1.00 0.00 C ATOM 1239 O GLN A 83 7.489 3.728 -8.162 1.00 0.00 O ATOM 1240 CB GLN A 83 5.374 4.539 -10.474 1.00 0.00 C ATOM 1241 CG GLN A 83 6.007 4.916 -11.802 1.00 0.00 C ATOM 1242 CD GLN A 83 5.753 6.361 -12.177 1.00 0.00 C ATOM 1243 OE1 GLN A 83 4.660 6.717 -12.618 1.00 0.00 O ATOM 1244 NE2 GLN A 83 6.761 7.206 -11.997 1.00 0.00 N ATOM 0 H GLN A 83 5.137 3.200 -7.942 1.00 0.00 H new ATOM 0 HA GLN A 83 5.932 2.470 -10.682 1.00 0.00 H new ATOM 0 HB2 GLN A 83 4.294 4.466 -10.604 1.00 0.00 H new ATOM 0 HB3 GLN A 83 5.555 5.339 -9.756 1.00 0.00 H new ATOM 0 HG2 GLN A 83 7.082 4.741 -11.751 1.00 0.00 H new ATOM 0 HG3 GLN A 83 5.615 4.267 -12.585 1.00 0.00 H new ATOM 0 HE21 GLN A 83 7.650 6.868 -11.629 1.00 0.00 H new ATOM 0 HE22 GLN A 83 6.646 8.193 -12.227 1.00 0.00 H new ATOM 1253 N GLY A 84 8.307 3.224 -10.210 1.00 0.00 N ATOM 1254 CA GLY A 84 9.694 3.380 -9.803 1.00 0.00 C ATOM 1255 C GLY A 84 10.661 3.245 -10.965 1.00 0.00 C ATOM 1256 O GLY A 84 10.464 2.414 -11.854 1.00 0.00 O ATOM 0 H GLY A 84 8.177 2.964 -11.188 1.00 0.00 H new ATOM 0 HA2 GLY A 84 9.825 4.357 -9.338 1.00 0.00 H new ATOM 0 HA3 GLY A 84 9.933 2.632 -9.047 1.00 0.00 H new ATOM 1379 N LYS B 93 -1.223 12.153 4.932 1.00 0.00 N ATOM 1380 CA LYS B 93 -1.712 10.798 4.693 1.00 0.00 C ATOM 1381 C LYS B 93 -0.579 9.773 4.806 1.00 0.00 C ATOM 1382 O LYS B 93 0.194 9.581 3.865 1.00 0.00 O ATOM 1383 CB LYS B 93 -2.371 10.709 3.310 1.00 0.00 C ATOM 1384 CG LYS B 93 -3.891 10.795 3.349 1.00 0.00 C ATOM 1385 CD LYS B 93 -4.368 12.210 3.640 1.00 0.00 C ATOM 1386 CE LYS B 93 -5.570 12.217 4.573 1.00 0.00 C ATOM 1387 NZ LYS B 93 -6.848 11.968 3.847 1.00 0.00 N ATOM 0 HA LYS B 93 -2.454 10.567 5.457 1.00 0.00 H new ATOM 0 HB2 LYS B 93 -1.987 11.513 2.682 1.00 0.00 H new ATOM 0 HB3 LYS B 93 -2.081 9.770 2.839 1.00 0.00 H new ATOM 0 HG2 LYS B 93 -4.299 10.463 2.394 1.00 0.00 H new ATOM 0 HG3 LYS B 93 -4.274 10.118 4.112 1.00 0.00 H new ATOM 0 HD2 LYS B 93 -3.556 12.783 4.088 1.00 0.00 H new ATOM 0 HD3 LYS B 93 -4.630 12.705 2.705 1.00 0.00 H new ATOM 0 HE2 LYS B 93 -5.436 11.455 5.341 1.00 0.00 H new ATOM 0 HE3 LYS B 93 -5.626 13.178 5.084 1.00 0.00 H new ATOM 0 HZ1 LYS B 93 -7.639 11.982 4.522 1.00 0.00 H new ATOM 0 HZ2 LYS B 93 -6.991 12.709 3.131 1.00 0.00 H new ATOM 0 HZ3 LYS B 93 -6.807 11.039 3.381 1.00 0.00 H new ATOM 1401 N VAL B 94 -0.490 9.114 5.965 1.00 0.00 N ATOM 1402 CA VAL B 94 0.545 8.105 6.201 1.00 0.00 C ATOM 1403 C VAL B 94 -0.049 6.853 6.863 1.00 0.00 C ATOM 1404 O VAL B 94 -0.873 6.958 7.772 1.00 0.00 O ATOM 1405 CB VAL B 94 1.689 8.680 7.074 1.00 0.00 C ATOM 1406 CG1 VAL B 94 1.171 9.146 8.430 1.00 0.00 C ATOM 1407 CG2 VAL B 94 2.814 7.666 7.240 1.00 0.00 C ATOM 0 H VAL B 94 -1.121 9.261 6.753 1.00 0.00 H new ATOM 0 HA VAL B 94 0.958 7.821 5.233 1.00 0.00 H new ATOM 0 HB VAL B 94 2.093 9.550 6.556 1.00 0.00 H new ATOM 0 HG11 VAL B 94 1.998 9.544 9.018 1.00 0.00 H new ATOM 0 HG12 VAL B 94 0.421 9.924 8.285 1.00 0.00 H new ATOM 0 HG13 VAL B 94 0.723 8.304 8.957 1.00 0.00 H new ATOM 0 HG21 VAL B 94 3.603 8.096 7.857 1.00 0.00 H new ATOM 0 HG22 VAL B 94 2.426 6.768 7.721 1.00 0.00 H new ATOM 0 HG23 VAL B 94 3.218 7.408 6.261 1.00 0.00 H new ATOM 1417 N THR B 95 0.366 5.671 6.394 1.00 0.00 N ATOM 1418 CA THR B 95 -0.140 4.404 6.936 1.00 0.00 C ATOM 1419 C THR B 95 0.960 3.337 6.964 1.00 0.00 C ATOM 1420 O THR B 95 1.963 3.455 6.265 1.00 0.00 O ATOM 1421 CB THR B 95 -1.325 3.905 6.093 1.00 0.00 C ATOM 1422 OG1 THR B 95 -2.220 4.965 5.800 1.00 0.00 O ATOM 1423 CG2 THR B 95 -2.124 2.799 6.757 1.00 0.00 C ATOM 0 H THR B 95 1.048 5.565 5.643 1.00 0.00 H new ATOM 0 HA THR B 95 -0.472 4.583 7.959 1.00 0.00 H new ATOM 0 HB THR B 95 -0.874 3.505 5.185 1.00 0.00 H new ATOM 0 HG1 THR B 95 -2.734 5.191 6.603 1.00 0.00 H new ATOM 0 HG21 THR B 95 -2.943 2.499 6.103 1.00 0.00 H new ATOM 0 HG22 THR B 95 -1.475 1.943 6.943 1.00 0.00 H new ATOM 0 HG23 THR B 95 -2.528 3.160 7.703 1.00 0.00 H new ATOM 1431 N ASP B 96 0.759 2.293 7.769 1.00 0.00 N ATOM 1432 CA ASP B 96 1.733 1.204 7.874 1.00 0.00 C ATOM 1433 C ASP B 96 1.047 -0.106 8.257 1.00 0.00 C ATOM 1434 O ASP B 96 -0.076 -0.102 8.767 1.00 0.00 O ATOM 1435 CB ASP B 96 2.826 1.535 8.898 1.00 0.00 C ATOM 1436 CG ASP B 96 2.274 2.122 10.183 1.00 0.00 C ATOM 1437 OD1 ASP B 96 1.474 1.438 10.855 1.00 0.00 O ATOM 1438 OD2 ASP B 96 2.647 3.264 10.521 1.00 0.00 O ATOM 0 H ASP B 96 -0.067 2.178 8.357 1.00 0.00 H new ATOM 0 HA ASP B 96 2.197 1.086 6.895 1.00 0.00 H new ATOM 0 HB2 ASP B 96 3.386 0.629 9.130 1.00 0.00 H new ATOM 0 HB3 ASP B 96 3.530 2.240 8.455 1.00 0.00 H new ATOM 1443 N LEU B 97 1.731 -1.224 8.008 1.00 0.00 N ATOM 1444 CA LEU B 97 1.194 -2.547 8.329 1.00 0.00 C ATOM 1445 C LEU B 97 2.272 -3.444 8.931 1.00 0.00 C ATOM 1446 O LEU B 97 2.003 -4.064 9.980 1.00 0.00 O ATOM 1447 CB LEU B 97 0.604 -3.211 7.082 1.00 0.00 C ATOM 1448 CG LEU B 97 -0.434 -2.370 6.338 1.00 0.00 C ATOM 1449 CD1 LEU B 97 0.142 -1.838 5.035 1.00 0.00 C ATOM 1450 CD2 LEU B 97 -1.698 -3.182 6.086 1.00 0.00 C ATOM 1451 OXT LEU B 97 3.374 -3.524 8.344 1.00 0.00 O ATOM 0 H LEU B 97 2.659 -1.239 7.585 1.00 0.00 H new ATOM 0 HA LEU B 97 0.402 -2.412 9.065 1.00 0.00 H new ATOM 0 HB2 LEU B 97 1.417 -3.450 6.396 1.00 0.00 H new ATOM 0 HB3 LEU B 97 0.145 -4.155 7.373 1.00 0.00 H new ATOM 0 HG LEU B 97 -0.699 -1.516 6.962 1.00 0.00 H new ATOM 0 HD11 LEU B 97 -0.612 -1.242 4.520 1.00 0.00 H new ATOM 0 HD12 LEU B 97 1.012 -1.217 5.249 1.00 0.00 H new ATOM 0 HD13 LEU B 97 0.439 -2.673 4.401 1.00 0.00 H new ATOM 0 HD21 LEU B 97 -2.426 -2.568 5.556 1.00 0.00 H new ATOM 0 HD22 LEU B 97 -1.454 -4.057 5.484 1.00 0.00 H new ATOM 0 HD23 LEU B 97 -2.120 -3.503 7.038 1.00 0.00 H new