USER MOD reduce.3.24.130724 H: found=0, std=0, add=640, rem=0, adj=18 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 HE2:sc= -0.18 K(o=1.1,f=-5.3) USER MOD Set 1.2: B 95 THR OG1 : rot -46:sc= 1.24 USER MOD Set 2.1: A 18 ASN : amide:sc=-0.00977 K(o=-0.0098,f=-0.54) USER MOD Set 2.2: A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 3.1: A 10 CYS SG : rot 180:sc= -2.25! USER MOD Set 3.2: A 81 THR OG1 : rot 180:sc= -0.165 USER MOD Single : A 8 GLN : amide:sc= -2.3 X(o=-2.3,f=-1.9) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= -0.191 USER MOD Single : A 28 ASN : amide:sc= -1.28 K(o=-1.3,f=-3.5!) USER MOD Single : A 33 GLN :FLIP amide:sc= -0.0882 F(o=-0.61,f=-0.088) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 42 MET CE :methyl -149:sc= -0.0257 (180deg=-0.16) USER MOD Single : A 47 GLN : amide:sc= -0.01 X(o=-0.01,f=0) USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= -0.316 (180deg=-0.316) USER MOD Single : A 56 ASN : amide:sc= 0.266 K(o=0.27,f=-5.8!) USER MOD Single : A 58 THR OG1 : rot 87:sc= 0.152 USER MOD Single : A 61 THR OG1 : rot 180:sc=-0.00956 USER MOD Single : A 62 HIS : no HE2:sc= -0.0137 K(o=-0.014,f=-1.2) USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 64 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 70 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 73 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 74 SER OG : rot 3:sc= 0.672 USER MOD Single : A 76 SER OG : rot 180:sc= 0 USER MOD Single : A 77 TYR OH : rot 180:sc= 0 USER MOD Single : A 83 GLN : amide:sc= 0 X(o=0,f=-0.36) USER MOD Single : B 93 LYS NZ :NH3+ 137:sc= 0.718 (180deg=0.039) USER MOD ----------------------------------------------------------------- ATOM 82 N VAL A 7 8.761 3.915 -14.426 1.00 0.00 N ATOM 83 CA VAL A 7 7.939 2.771 -14.819 1.00 0.00 C ATOM 84 C VAL A 7 6.964 2.371 -13.714 1.00 0.00 C ATOM 85 O VAL A 7 7.310 2.382 -12.530 1.00 0.00 O ATOM 86 CB VAL A 7 8.803 1.550 -15.205 1.00 0.00 C ATOM 87 CG1 VAL A 7 9.566 1.820 -16.494 1.00 0.00 C ATOM 88 CG2 VAL A 7 9.760 1.180 -14.079 1.00 0.00 C ATOM 0 HA VAL A 7 7.371 3.089 -15.693 1.00 0.00 H new ATOM 0 HB VAL A 7 8.137 0.703 -15.371 1.00 0.00 H new ATOM 0 HG11 VAL A 7 10.169 0.948 -16.749 1.00 0.00 H new ATOM 0 HG12 VAL A 7 8.860 2.021 -17.299 1.00 0.00 H new ATOM 0 HG13 VAL A 7 10.217 2.684 -16.358 1.00 0.00 H new ATOM 0 HG21 VAL A 7 10.356 0.317 -14.377 1.00 0.00 H new ATOM 0 HG22 VAL A 7 10.419 2.022 -13.870 1.00 0.00 H new ATOM 0 HG23 VAL A 7 9.190 0.935 -13.183 1.00 0.00 H new ATOM 98 N GLN A 8 5.743 2.018 -14.114 1.00 0.00 N ATOM 99 CA GLN A 8 4.702 1.614 -13.172 1.00 0.00 C ATOM 100 C GLN A 8 4.523 0.093 -13.171 1.00 0.00 C ATOM 101 O GLN A 8 4.603 -0.550 -14.219 1.00 0.00 O ATOM 102 CB GLN A 8 3.383 2.302 -13.529 1.00 0.00 C ATOM 103 CG GLN A 8 2.367 2.317 -12.398 1.00 0.00 C ATOM 104 CD GLN A 8 0.987 1.884 -12.851 1.00 0.00 C ATOM 105 OE1 GLN A 8 0.056 2.689 -12.895 1.00 0.00 O ATOM 106 NE2 GLN A 8 0.847 0.608 -13.194 1.00 0.00 N ATOM 0 H GLN A 8 5.450 2.004 -15.091 1.00 0.00 H new ATOM 0 HA GLN A 8 5.006 1.919 -12.171 1.00 0.00 H new ATOM 0 HB2 GLN A 8 3.591 3.329 -13.831 1.00 0.00 H new ATOM 0 HB3 GLN A 8 2.944 1.799 -14.391 1.00 0.00 H new ATOM 0 HG2 GLN A 8 2.707 1.657 -11.600 1.00 0.00 H new ATOM 0 HG3 GLN A 8 2.310 3.322 -11.979 1.00 0.00 H new ATOM 0 HE21 GLN A 8 1.646 -0.025 -13.142 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -0.059 0.261 -13.509 1.00 0.00 H new ATOM 115 N ARG A 9 4.287 -0.472 -11.986 1.00 0.00 N ATOM 116 CA ARG A 9 4.103 -1.917 -11.837 1.00 0.00 C ATOM 117 C ARG A 9 3.148 -2.244 -10.685 1.00 0.00 C ATOM 118 O ARG A 9 3.183 -1.603 -9.636 1.00 0.00 O ATOM 119 CB ARG A 9 5.456 -2.594 -11.593 1.00 0.00 C ATOM 120 CG ARG A 9 5.920 -3.481 -12.739 1.00 0.00 C ATOM 121 CD ARG A 9 6.182 -4.905 -12.272 1.00 0.00 C ATOM 122 NE ARG A 9 6.025 -5.878 -13.355 1.00 0.00 N ATOM 123 CZ ARG A 9 4.848 -6.222 -13.884 1.00 0.00 C ATOM 124 NH1 ARG A 9 3.725 -5.661 -13.445 1.00 0.00 N ATOM 125 NH2 ARG A 9 4.795 -7.129 -14.854 1.00 0.00 N ATOM 0 H ARG A 9 4.219 0.051 -11.113 1.00 0.00 H new ATOM 0 HA ARG A 9 3.664 -2.295 -12.760 1.00 0.00 H new ATOM 0 HB2 ARG A 9 6.208 -1.826 -11.414 1.00 0.00 H new ATOM 0 HB3 ARG A 9 5.392 -3.194 -10.685 1.00 0.00 H new ATOM 0 HG2 ARG A 9 5.164 -3.488 -13.524 1.00 0.00 H new ATOM 0 HG3 ARG A 9 6.829 -3.067 -13.176 1.00 0.00 H new ATOM 0 HD2 ARG A 9 7.192 -4.973 -11.868 1.00 0.00 H new ATOM 0 HD3 ARG A 9 5.497 -5.152 -11.461 1.00 0.00 H new ATOM 0 HE ARG A 9 6.865 -6.320 -13.728 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.760 -4.964 -12.701 1.00 0.00 H new ATOM 0 HH12 ARG A 9 2.829 -5.927 -13.853 1.00 0.00 H new ATOM 0 HH21 ARG A 9 5.653 -7.562 -15.194 1.00 0.00 H new ATOM 0 HH22 ARG A 9 3.896 -7.392 -15.258 1.00 0.00 H new ATOM 139 N CYS A 10 2.303 -3.254 -10.885 1.00 0.00 N ATOM 140 CA CYS A 10 1.350 -3.671 -9.858 1.00 0.00 C ATOM 141 C CYS A 10 1.899 -4.852 -9.058 1.00 0.00 C ATOM 142 O CYS A 10 2.218 -5.900 -9.622 1.00 0.00 O ATOM 143 CB CYS A 10 0.006 -4.054 -10.485 1.00 0.00 C ATOM 144 SG CYS A 10 -0.614 -2.864 -11.697 1.00 0.00 S ATOM 0 H CYS A 10 2.259 -3.798 -11.747 1.00 0.00 H new ATOM 0 HA CYS A 10 1.197 -2.827 -9.185 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.107 -5.027 -10.967 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.733 -4.166 -9.692 1.00 0.00 H new ATOM 0 HG CYS A 10 -1.752 -3.279 -12.170 1.00 0.00 H new ATOM 150 N VAL A 11 2.004 -4.675 -7.742 1.00 0.00 N ATOM 151 CA VAL A 11 2.510 -5.726 -6.861 1.00 0.00 C ATOM 152 C VAL A 11 1.380 -6.346 -6.042 1.00 0.00 C ATOM 153 O VAL A 11 0.564 -5.634 -5.455 1.00 0.00 O ATOM 154 CB VAL A 11 3.595 -5.193 -5.899 1.00 0.00 C ATOM 155 CG1 VAL A 11 4.813 -4.710 -6.673 1.00 0.00 C ATOM 156 CG2 VAL A 11 3.036 -4.084 -5.016 1.00 0.00 C ATOM 0 H VAL A 11 1.745 -3.813 -7.262 1.00 0.00 H new ATOM 0 HA VAL A 11 2.954 -6.486 -7.504 1.00 0.00 H new ATOM 0 HB VAL A 11 3.910 -6.013 -5.253 1.00 0.00 H new ATOM 0 HG11 VAL A 11 5.564 -4.339 -5.975 1.00 0.00 H new ATOM 0 HG12 VAL A 11 5.229 -5.537 -7.249 1.00 0.00 H new ATOM 0 HG13 VAL A 11 4.519 -3.908 -7.350 1.00 0.00 H new ATOM 0 HG21 VAL A 11 3.817 -3.723 -4.347 1.00 0.00 H new ATOM 0 HG22 VAL A 11 2.686 -3.263 -5.641 1.00 0.00 H new ATOM 0 HG23 VAL A 11 2.204 -4.472 -4.428 1.00 0.00 H new ATOM 166 N ILE A 12 1.341 -7.675 -6.000 1.00 0.00 N ATOM 167 CA ILE A 12 0.311 -8.386 -5.246 1.00 0.00 C ATOM 168 C ILE A 12 0.853 -8.843 -3.893 1.00 0.00 C ATOM 169 O ILE A 12 1.701 -9.735 -3.827 1.00 0.00 O ATOM 170 CB ILE A 12 -0.220 -9.612 -6.024 1.00 0.00 C ATOM 171 CG1 ILE A 12 -0.595 -9.221 -7.458 1.00 0.00 C ATOM 172 CG2 ILE A 12 -1.417 -10.218 -5.303 1.00 0.00 C ATOM 173 CD1 ILE A 12 0.525 -9.419 -8.459 1.00 0.00 C ATOM 0 H ILE A 12 2.008 -8.281 -6.478 1.00 0.00 H new ATOM 0 HA ILE A 12 -0.513 -7.689 -5.092 1.00 0.00 H new ATOM 0 HB ILE A 12 0.571 -10.360 -6.071 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -1.458 -9.809 -7.771 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -0.901 -8.175 -7.471 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -1.780 -11.080 -5.862 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -1.118 -10.533 -4.303 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -2.210 -9.475 -5.227 1.00 0.00 H new ATOM 0 HD11 ILE A 12 0.184 -9.121 -9.450 1.00 0.00 H new ATOM 0 HD12 ILE A 12 1.382 -8.810 -8.172 1.00 0.00 H new ATOM 0 HD13 ILE A 12 0.816 -10.469 -8.476 1.00 0.00 H new ATOM 185 N ILE A 13 0.358 -8.227 -2.819 1.00 0.00 N ATOM 186 CA ILE A 13 0.796 -8.568 -1.464 1.00 0.00 C ATOM 187 C ILE A 13 -0.199 -9.507 -0.779 1.00 0.00 C ATOM 188 O ILE A 13 -1.405 -9.251 -0.775 1.00 0.00 O ATOM 189 CB ILE A 13 0.980 -7.306 -0.585 1.00 0.00 C ATOM 190 CG1 ILE A 13 1.783 -6.231 -1.330 1.00 0.00 C ATOM 191 CG2 ILE A 13 1.671 -7.670 0.723 1.00 0.00 C ATOM 192 CD1 ILE A 13 1.808 -4.896 -0.615 1.00 0.00 C ATOM 0 H ILE A 13 -0.346 -7.490 -2.860 1.00 0.00 H new ATOM 0 HA ILE A 13 1.758 -9.070 -1.568 1.00 0.00 H new ATOM 0 HB ILE A 13 -0.007 -6.900 -0.362 1.00 0.00 H new ATOM 0 HG12 ILE A 13 2.806 -6.581 -1.466 1.00 0.00 H new ATOM 0 HG13 ILE A 13 1.358 -6.094 -2.324 1.00 0.00 H new ATOM 0 HG21 ILE A 13 1.794 -6.774 1.331 1.00 0.00 H new ATOM 0 HG22 ILE A 13 1.065 -8.396 1.265 1.00 0.00 H new ATOM 0 HG23 ILE A 13 2.649 -8.101 0.510 1.00 0.00 H new ATOM 0 HD11 ILE A 13 2.392 -4.183 -1.196 1.00 0.00 H new ATOM 0 HD12 ILE A 13 0.790 -4.524 -0.503 1.00 0.00 H new ATOM 0 HD13 ILE A 13 2.260 -5.019 0.369 1.00 0.00 H new ATOM 204 N GLN A 14 0.322 -10.590 -0.199 1.00 0.00 N ATOM 205 CA GLN A 14 -0.506 -11.574 0.498 1.00 0.00 C ATOM 206 C GLN A 14 -0.206 -11.567 2.000 1.00 0.00 C ATOM 207 O GLN A 14 0.934 -11.786 2.413 1.00 0.00 O ATOM 208 CB GLN A 14 -0.264 -12.975 -0.076 1.00 0.00 C ATOM 209 CG GLN A 14 -0.283 -13.027 -1.599 1.00 0.00 C ATOM 210 CD GLN A 14 0.549 -14.168 -2.154 1.00 0.00 C ATOM 211 OE1 GLN A 14 1.530 -13.946 -2.863 1.00 0.00 O ATOM 212 NE2 GLN A 14 0.160 -15.398 -1.835 1.00 0.00 N ATOM 0 H GLN A 14 1.319 -10.808 -0.199 1.00 0.00 H new ATOM 0 HA GLN A 14 -1.552 -11.305 0.350 1.00 0.00 H new ATOM 0 HB2 GLN A 14 0.699 -13.342 0.279 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -1.025 -13.653 0.311 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.312 -13.132 -1.942 1.00 0.00 H new ATOM 0 HG3 GLN A 14 0.091 -12.083 -1.996 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -0.660 -15.536 -1.244 1.00 0.00 H new ATOM 0 HE22 GLN A 14 0.681 -16.204 -2.181 1.00 0.00 H new ATOM 221 N LYS A 15 -1.235 -11.308 2.810 1.00 0.00 N ATOM 222 CA LYS A 15 -1.083 -11.268 4.266 1.00 0.00 C ATOM 223 C LYS A 15 -0.776 -12.652 4.829 1.00 0.00 C ATOM 224 O LYS A 15 -1.452 -13.630 4.503 1.00 0.00 O ATOM 225 CB LYS A 15 -2.346 -10.708 4.926 1.00 0.00 C ATOM 226 CG LYS A 15 -2.168 -10.379 6.401 1.00 0.00 C ATOM 227 CD LYS A 15 -2.865 -9.079 6.772 1.00 0.00 C ATOM 228 CE LYS A 15 -4.196 -9.335 7.463 1.00 0.00 C ATOM 229 NZ LYS A 15 -4.400 -8.436 8.635 1.00 0.00 N ATOM 0 H LYS A 15 -2.183 -11.123 2.482 1.00 0.00 H new ATOM 0 HA LYS A 15 -0.243 -10.611 4.490 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -2.654 -9.807 4.396 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -3.154 -11.432 4.819 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.567 -11.192 7.007 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.105 -10.302 6.632 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -2.220 -8.494 7.428 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.029 -8.484 5.873 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -5.008 -9.191 6.750 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -4.240 -10.374 7.791 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -5.318 -8.644 9.076 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -3.640 -8.591 9.328 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.384 -7.445 8.319 1.00 0.00 H new ATOM 243 N ASP A 16 0.250 -12.719 5.675 1.00 0.00 N ATOM 244 CA ASP A 16 0.667 -13.974 6.291 1.00 0.00 C ATOM 245 C ASP A 16 0.789 -13.823 7.808 1.00 0.00 C ATOM 246 O ASP A 16 0.330 -12.831 8.380 1.00 0.00 O ATOM 247 CB ASP A 16 2.007 -14.422 5.696 1.00 0.00 C ATOM 248 CG ASP A 16 2.030 -14.333 4.179 1.00 0.00 C ATOM 249 OD1 ASP A 16 1.184 -14.984 3.531 1.00 0.00 O ATOM 250 OD2 ASP A 16 2.897 -13.614 3.640 1.00 0.00 O ATOM 0 H ASP A 16 0.810 -11.912 5.950 1.00 0.00 H new ATOM 0 HA ASP A 16 -0.091 -14.730 6.085 1.00 0.00 H new ATOM 0 HB2 ASP A 16 2.807 -13.805 6.105 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.210 -15.449 5.999 1.00 0.00 H new ATOM 255 N ASP A 17 1.417 -14.808 8.455 1.00 0.00 N ATOM 256 CA ASP A 17 1.610 -14.783 9.906 1.00 0.00 C ATOM 257 C ASP A 17 2.391 -13.539 10.332 1.00 0.00 C ATOM 258 O ASP A 17 2.173 -13.001 11.419 1.00 0.00 O ATOM 259 CB ASP A 17 2.344 -16.048 10.369 1.00 0.00 C ATOM 260 CG ASP A 17 1.393 -17.169 10.743 1.00 0.00 C ATOM 261 OD1 ASP A 17 0.509 -17.499 9.924 1.00 0.00 O ATOM 262 OD2 ASP A 17 1.530 -17.717 11.858 1.00 0.00 O ATOM 0 H ASP A 17 1.801 -15.634 7.996 1.00 0.00 H new ATOM 0 HA ASP A 17 0.627 -14.751 10.377 1.00 0.00 H new ATOM 0 HB2 ASP A 17 3.008 -16.389 9.575 1.00 0.00 H new ATOM 0 HB3 ASP A 17 2.971 -15.806 11.227 1.00 0.00 H new ATOM 267 N ASN A 18 3.301 -13.086 9.467 1.00 0.00 N ATOM 268 CA ASN A 18 4.115 -11.903 9.748 1.00 0.00 C ATOM 269 C ASN A 18 3.492 -10.631 9.157 1.00 0.00 C ATOM 270 O ASN A 18 4.145 -9.587 9.102 1.00 0.00 O ATOM 271 CB ASN A 18 5.532 -12.093 9.193 1.00 0.00 C ATOM 272 CG ASN A 18 6.249 -13.279 9.815 1.00 0.00 C ATOM 273 OD1 ASN A 18 5.869 -14.430 9.603 1.00 0.00 O ATOM 274 ND2 ASN A 18 7.296 -13.004 10.589 1.00 0.00 N ATOM 0 H ASN A 18 3.492 -13.522 8.565 1.00 0.00 H new ATOM 0 HA ASN A 18 4.159 -11.784 10.831 1.00 0.00 H new ATOM 0 HB2 ASN A 18 5.480 -12.230 8.113 1.00 0.00 H new ATOM 0 HB3 ASN A 18 6.112 -11.188 9.371 1.00 0.00 H new ATOM 0 HD21 ASN A 18 7.816 -13.762 11.032 1.00 0.00 H new ATOM 0 HD22 ASN A 18 7.579 -12.036 10.739 1.00 0.00 H new ATOM 281 N GLY A 19 2.232 -10.716 8.715 1.00 0.00 N ATOM 282 CA GLY A 19 1.566 -9.559 8.140 1.00 0.00 C ATOM 283 C GLY A 19 2.203 -9.107 6.838 1.00 0.00 C ATOM 284 O GLY A 19 2.889 -9.886 6.171 1.00 0.00 O ATOM 0 H GLY A 19 1.666 -11.564 8.747 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.517 -9.798 7.963 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.589 -8.738 8.856 1.00 0.00 H new ATOM 288 N PHE A 20 1.979 -7.843 6.477 1.00 0.00 N ATOM 289 CA PHE A 20 2.539 -7.282 5.249 1.00 0.00 C ATOM 290 C PHE A 20 3.965 -6.783 5.479 1.00 0.00 C ATOM 291 O PHE A 20 4.869 -7.078 4.695 1.00 0.00 O ATOM 292 CB PHE A 20 1.667 -6.132 4.736 1.00 0.00 C ATOM 293 CG PHE A 20 0.283 -6.554 4.324 1.00 0.00 C ATOM 294 CD1 PHE A 20 0.093 -7.637 3.480 1.00 0.00 C ATOM 295 CD2 PHE A 20 -0.828 -5.862 4.779 1.00 0.00 C ATOM 296 CE1 PHE A 20 -1.178 -8.021 3.098 1.00 0.00 C ATOM 297 CE2 PHE A 20 -2.102 -6.241 4.398 1.00 0.00 C ATOM 298 CZ PHE A 20 -2.277 -7.321 3.557 1.00 0.00 C ATOM 0 H PHE A 20 1.414 -7.189 7.018 1.00 0.00 H new ATOM 0 HA PHE A 20 2.561 -8.074 4.500 1.00 0.00 H new ATOM 0 HB2 PHE A 20 1.588 -5.373 5.515 1.00 0.00 H new ATOM 0 HB3 PHE A 20 2.162 -5.665 3.885 1.00 0.00 H new ATOM 0 HD1 PHE A 20 0.948 -8.187 3.117 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -0.697 -5.017 5.439 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -1.312 -8.868 2.441 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -2.960 -5.692 4.758 1.00 0.00 H new ATOM 0 HZ PHE A 20 -3.271 -7.618 3.258 1.00 0.00 H new ATOM 308 N GLY A 21 4.154 -6.028 6.562 1.00 0.00 N ATOM 309 CA GLY A 21 5.465 -5.497 6.887 1.00 0.00 C ATOM 310 C GLY A 21 5.927 -4.435 5.909 1.00 0.00 C ATOM 311 O GLY A 21 6.927 -4.618 5.218 1.00 0.00 O ATOM 0 H GLY A 21 3.417 -5.775 7.221 1.00 0.00 H new ATOM 0 HA2 GLY A 21 5.442 -5.074 7.891 1.00 0.00 H new ATOM 0 HA3 GLY A 21 6.189 -6.312 6.901 1.00 0.00 H new ATOM 315 N LEU A 22 5.201 -3.321 5.845 1.00 0.00 N ATOM 316 CA LEU A 22 5.559 -2.233 4.937 1.00 0.00 C ATOM 317 C LEU A 22 5.128 -0.874 5.486 1.00 0.00 C ATOM 318 O LEU A 22 4.057 -0.742 6.080 1.00 0.00 O ATOM 319 CB LEU A 22 4.943 -2.463 3.554 1.00 0.00 C ATOM 320 CG LEU A 22 3.452 -2.807 3.551 1.00 0.00 C ATOM 321 CD1 LEU A 22 2.608 -1.540 3.540 1.00 0.00 C ATOM 322 CD2 LEU A 22 3.113 -3.690 2.358 1.00 0.00 C ATOM 0 H LEU A 22 4.367 -3.148 6.406 1.00 0.00 H new ATOM 0 HA LEU A 22 6.645 -2.227 4.846 1.00 0.00 H new ATOM 0 HB2 LEU A 22 5.093 -1.566 2.954 1.00 0.00 H new ATOM 0 HB3 LEU A 22 5.486 -3.270 3.062 1.00 0.00 H new ATOM 0 HG LEU A 22 3.224 -3.359 4.463 1.00 0.00 H new ATOM 0 HD11 LEU A 22 1.551 -1.807 3.538 1.00 0.00 H new ATOM 0 HD12 LEU A 22 2.831 -0.947 4.427 1.00 0.00 H new ATOM 0 HD13 LEU A 22 2.837 -0.958 2.647 1.00 0.00 H new ATOM 0 HD21 LEU A 22 2.049 -3.926 2.370 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.357 -3.164 1.435 1.00 0.00 H new ATOM 0 HD23 LEU A 22 3.690 -4.613 2.413 1.00 0.00 H new ATOM 334 N THR A 23 5.971 0.134 5.269 1.00 0.00 N ATOM 335 CA THR A 23 5.694 1.493 5.724 1.00 0.00 C ATOM 336 C THR A 23 5.419 2.400 4.525 1.00 0.00 C ATOM 337 O THR A 23 6.193 2.419 3.565 1.00 0.00 O ATOM 338 CB THR A 23 6.877 2.028 6.534 1.00 0.00 C ATOM 339 OG1 THR A 23 7.145 1.191 7.645 1.00 0.00 O ATOM 340 CG2 THR A 23 6.661 3.430 7.055 1.00 0.00 C ATOM 0 H THR A 23 6.858 0.032 4.777 1.00 0.00 H new ATOM 0 HA THR A 23 4.811 1.479 6.363 1.00 0.00 H new ATOM 0 HB THR A 23 7.718 2.043 5.840 1.00 0.00 H new ATOM 0 HG1 THR A 23 7.905 1.549 8.149 1.00 0.00 H new ATOM 0 HG21 THR A 23 7.538 3.747 7.620 1.00 0.00 H new ATOM 0 HG22 THR A 23 6.504 4.109 6.217 1.00 0.00 H new ATOM 0 HG23 THR A 23 5.786 3.446 7.704 1.00 0.00 H new ATOM 348 N VAL A 24 4.310 3.137 4.575 1.00 0.00 N ATOM 349 CA VAL A 24 3.940 4.022 3.473 1.00 0.00 C ATOM 350 C VAL A 24 3.441 5.383 3.967 1.00 0.00 C ATOM 351 O VAL A 24 2.732 5.473 4.970 1.00 0.00 O ATOM 352 CB VAL A 24 2.849 3.375 2.589 1.00 0.00 C ATOM 353 CG1 VAL A 24 2.597 4.203 1.339 1.00 0.00 C ATOM 354 CG2 VAL A 24 3.231 1.949 2.216 1.00 0.00 C ATOM 0 H VAL A 24 3.658 3.139 5.359 1.00 0.00 H new ATOM 0 HA VAL A 24 4.845 4.180 2.886 1.00 0.00 H new ATOM 0 HB VAL A 24 1.926 3.344 3.167 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.825 3.725 0.735 1.00 0.00 H new ATOM 0 HG12 VAL A 24 2.267 5.202 1.625 1.00 0.00 H new ATOM 0 HG13 VAL A 24 3.517 4.276 0.760 1.00 0.00 H new ATOM 0 HG21 VAL A 24 2.449 1.514 1.594 1.00 0.00 H new ATOM 0 HG22 VAL A 24 4.171 1.957 1.664 1.00 0.00 H new ATOM 0 HG23 VAL A 24 3.347 1.354 3.122 1.00 0.00 H new ATOM 364 N SER A 25 3.811 6.437 3.235 1.00 0.00 N ATOM 365 CA SER A 25 3.401 7.800 3.566 1.00 0.00 C ATOM 366 C SER A 25 2.998 8.561 2.301 1.00 0.00 C ATOM 367 O SER A 25 3.442 8.228 1.199 1.00 0.00 O ATOM 368 CB SER A 25 4.530 8.540 4.291 1.00 0.00 C ATOM 369 OG SER A 25 4.115 9.831 4.705 1.00 0.00 O ATOM 0 H SER A 25 4.398 6.369 2.404 1.00 0.00 H new ATOM 0 HA SER A 25 2.538 7.746 4.230 1.00 0.00 H new ATOM 0 HB2 SER A 25 4.849 7.962 5.159 1.00 0.00 H new ATOM 0 HB3 SER A 25 5.393 8.627 3.631 1.00 0.00 H new ATOM 0 HG SER A 25 4.854 10.280 5.166 1.00 0.00 H new ATOM 375 N GLY A 26 2.151 9.579 2.464 1.00 0.00 N ATOM 376 CA GLY A 26 1.698 10.366 1.324 1.00 0.00 C ATOM 377 C GLY A 26 0.250 10.088 0.961 1.00 0.00 C ATOM 378 O GLY A 26 -0.417 9.295 1.626 1.00 0.00 O ATOM 0 H GLY A 26 1.771 9.873 3.364 1.00 0.00 H new ATOM 0 HA2 GLY A 26 1.815 11.426 1.549 1.00 0.00 H new ATOM 0 HA3 GLY A 26 2.332 10.151 0.464 1.00 0.00 H new ATOM 382 N ASP A 27 -0.245 10.741 -0.091 1.00 0.00 N ATOM 383 CA ASP A 27 -1.630 10.546 -0.517 1.00 0.00 C ATOM 384 C ASP A 27 -1.726 10.305 -2.025 1.00 0.00 C ATOM 385 O ASP A 27 -1.574 9.168 -2.468 1.00 0.00 O ATOM 386 CB ASP A 27 -2.504 11.734 -0.093 1.00 0.00 C ATOM 387 CG ASP A 27 -1.741 13.048 -0.064 1.00 0.00 C ATOM 388 OD1 ASP A 27 -1.072 13.373 -1.068 1.00 0.00 O ATOM 389 OD2 ASP A 27 -1.810 13.748 0.965 1.00 0.00 O ATOM 0 H ASP A 27 0.286 11.402 -0.658 1.00 0.00 H new ATOM 0 HA ASP A 27 -2.005 9.652 -0.019 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -3.345 11.823 -0.780 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -2.919 11.539 0.896 1.00 0.00 H new ATOM 394 N ASN A 28 -1.970 11.363 -2.815 1.00 0.00 N ATOM 395 CA ASN A 28 -2.068 11.212 -4.267 1.00 0.00 C ATOM 396 C ASN A 28 -0.892 10.379 -4.768 1.00 0.00 C ATOM 397 O ASN A 28 -1.077 9.276 -5.283 1.00 0.00 O ATOM 398 CB ASN A 28 -2.098 12.580 -4.961 1.00 0.00 C ATOM 399 CG ASN A 28 -3.474 12.934 -5.496 1.00 0.00 C ATOM 400 OD1 ASN A 28 -3.829 12.567 -6.614 1.00 0.00 O ATOM 401 ND2 ASN A 28 -4.253 13.656 -4.698 1.00 0.00 N ATOM 0 H ASN A 28 -2.101 12.316 -2.475 1.00 0.00 H new ATOM 0 HA ASN A 28 -3.000 10.701 -4.508 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -1.778 13.348 -4.256 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -1.381 12.582 -5.782 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -5.187 13.927 -5.006 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -3.917 13.939 -3.777 1.00 0.00 H new ATOM 408 N PRO A 29 0.344 10.874 -4.580 1.00 0.00 N ATOM 409 CA PRO A 29 1.543 10.158 -4.967 1.00 0.00 C ATOM 410 C PRO A 29 2.066 9.321 -3.802 1.00 0.00 C ATOM 411 O PRO A 29 3.109 9.632 -3.220 1.00 0.00 O ATOM 412 CB PRO A 29 2.496 11.298 -5.300 1.00 0.00 C ATOM 413 CG PRO A 29 2.132 12.383 -4.333 1.00 0.00 C ATOM 414 CD PRO A 29 0.686 12.162 -3.943 1.00 0.00 C ATOM 0 HA PRO A 29 1.400 9.455 -5.788 1.00 0.00 H new ATOM 0 HB2 PRO A 29 3.536 10.994 -5.182 1.00 0.00 H new ATOM 0 HB3 PRO A 29 2.375 11.628 -6.332 1.00 0.00 H new ATOM 0 HG2 PRO A 29 2.777 12.350 -3.455 1.00 0.00 H new ATOM 0 HG3 PRO A 29 2.263 13.365 -4.788 1.00 0.00 H new ATOM 0 HD2 PRO A 29 0.566 12.118 -2.861 1.00 0.00 H new ATOM 0 HD3 PRO A 29 0.047 12.968 -4.302 1.00 0.00 H new ATOM 422 N VAL A 30 1.318 8.271 -3.450 1.00 0.00 N ATOM 423 CA VAL A 30 1.686 7.394 -2.334 1.00 0.00 C ATOM 424 C VAL A 30 3.180 7.069 -2.371 1.00 0.00 C ATOM 425 O VAL A 30 3.752 6.913 -3.448 1.00 0.00 O ATOM 426 CB VAL A 30 0.893 6.069 -2.359 1.00 0.00 C ATOM 427 CG1 VAL A 30 1.074 5.309 -1.055 1.00 0.00 C ATOM 428 CG2 VAL A 30 -0.583 6.323 -2.629 1.00 0.00 C ATOM 0 H VAL A 30 0.453 8.007 -3.922 1.00 0.00 H new ATOM 0 HA VAL A 30 1.443 7.934 -1.419 1.00 0.00 H new ATOM 0 HB VAL A 30 1.286 5.457 -3.171 1.00 0.00 H new ATOM 0 HG11 VAL A 30 0.507 4.379 -1.094 1.00 0.00 H new ATOM 0 HG12 VAL A 30 2.130 5.084 -0.909 1.00 0.00 H new ATOM 0 HG13 VAL A 30 0.715 5.918 -0.226 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -1.119 5.374 -2.642 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -0.992 6.960 -1.845 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -0.697 6.817 -3.594 1.00 0.00 H new ATOM 438 N PHE A 31 3.809 6.979 -1.202 1.00 0.00 N ATOM 439 CA PHE A 31 5.238 6.684 -1.128 1.00 0.00 C ATOM 440 C PHE A 31 5.524 5.527 -0.170 1.00 0.00 C ATOM 441 O PHE A 31 5.170 5.586 1.007 1.00 0.00 O ATOM 442 CB PHE A 31 6.007 7.931 -0.675 1.00 0.00 C ATOM 443 CG PHE A 31 7.300 8.157 -1.412 1.00 0.00 C ATOM 444 CD1 PHE A 31 8.158 7.102 -1.689 1.00 0.00 C ATOM 445 CD2 PHE A 31 7.657 9.431 -1.822 1.00 0.00 C ATOM 446 CE1 PHE A 31 9.345 7.317 -2.363 1.00 0.00 C ATOM 447 CE2 PHE A 31 8.842 9.650 -2.496 1.00 0.00 C ATOM 448 CZ PHE A 31 9.687 8.593 -2.768 1.00 0.00 C ATOM 0 H PHE A 31 3.355 7.105 -0.297 1.00 0.00 H new ATOM 0 HA PHE A 31 5.569 6.389 -2.124 1.00 0.00 H new ATOM 0 HB2 PHE A 31 5.369 8.805 -0.805 1.00 0.00 H new ATOM 0 HB3 PHE A 31 6.219 7.847 0.391 1.00 0.00 H new ATOM 0 HD1 PHE A 31 7.895 6.103 -1.375 1.00 0.00 H new ATOM 0 HD2 PHE A 31 7.001 10.263 -1.612 1.00 0.00 H new ATOM 0 HE1 PHE A 31 10.005 6.488 -2.573 1.00 0.00 H new ATOM 0 HE2 PHE A 31 9.108 10.648 -2.810 1.00 0.00 H new ATOM 0 HZ PHE A 31 10.614 8.763 -3.296 1.00 0.00 H new ATOM 458 N VAL A 32 6.190 4.490 -0.679 1.00 0.00 N ATOM 459 CA VAL A 32 6.554 3.330 0.132 1.00 0.00 C ATOM 460 C VAL A 32 7.968 3.510 0.677 1.00 0.00 C ATOM 461 O VAL A 32 8.926 3.613 -0.092 1.00 0.00 O ATOM 462 CB VAL A 32 6.485 2.012 -0.673 1.00 0.00 C ATOM 463 CG1 VAL A 32 6.810 0.820 0.216 1.00 0.00 C ATOM 464 CG2 VAL A 32 5.117 1.842 -1.318 1.00 0.00 C ATOM 0 H VAL A 32 6.489 4.431 -1.652 1.00 0.00 H new ATOM 0 HA VAL A 32 5.835 3.263 0.948 1.00 0.00 H new ATOM 0 HB VAL A 32 7.231 2.061 -1.466 1.00 0.00 H new ATOM 0 HG11 VAL A 32 6.756 -0.097 -0.371 1.00 0.00 H new ATOM 0 HG12 VAL A 32 7.815 0.932 0.622 1.00 0.00 H new ATOM 0 HG13 VAL A 32 6.092 0.770 1.035 1.00 0.00 H new ATOM 0 HG21 VAL A 32 5.093 0.908 -1.879 1.00 0.00 H new ATOM 0 HG22 VAL A 32 4.350 1.821 -0.544 1.00 0.00 H new ATOM 0 HG23 VAL A 32 4.927 2.676 -1.994 1.00 0.00 H new ATOM 474 N GLN A 33 8.086 3.567 2.002 1.00 0.00 N ATOM 475 CA GLN A 33 9.380 3.757 2.650 1.00 0.00 C ATOM 476 C GLN A 33 10.137 2.440 2.799 1.00 0.00 C ATOM 477 O GLN A 33 11.051 2.153 2.027 1.00 0.00 O ATOM 478 CB GLN A 33 9.193 4.412 4.020 1.00 0.00 C ATOM 479 CG GLN A 33 8.928 5.905 3.946 1.00 0.00 C ATOM 480 CD GLN A 33 8.266 6.444 5.202 1.00 0.00 C ATOM 481 OE1 GLN A 33 6.958 6.670 5.135 1.00 0.00 O flip ATOM 482 NE2 GLN A 33 8.924 6.657 6.220 1.00 0.00 N flip ATOM 0 H GLN A 33 7.300 3.484 2.647 1.00 0.00 H new ATOM 0 HA GLN A 33 9.975 4.412 2.013 1.00 0.00 H new ATOM 0 HB2 GLN A 33 8.363 3.929 4.535 1.00 0.00 H new ATOM 0 HB3 GLN A 33 10.085 4.239 4.622 1.00 0.00 H new ATOM 0 HG2 GLN A 33 9.869 6.430 3.782 1.00 0.00 H new ATOM 0 HG3 GLN A 33 8.292 6.115 3.086 1.00 0.00 H new ATOM 0 HE21 GLN A 33 9.927 6.469 6.228 1.00 0.00 H new ATOM 0 HE22 GLN A 33 8.467 7.021 7.056 1.00 0.00 H new ATOM 491 N SER A 34 9.761 1.650 3.805 1.00 0.00 N ATOM 492 CA SER A 34 10.418 0.372 4.062 1.00 0.00 C ATOM 493 C SER A 34 9.463 -0.797 3.848 1.00 0.00 C ATOM 494 O SER A 34 8.256 -0.677 4.073 1.00 0.00 O ATOM 495 CB SER A 34 10.964 0.339 5.492 1.00 0.00 C ATOM 496 OG SER A 34 12.380 0.373 5.497 1.00 0.00 O ATOM 0 H SER A 34 9.006 1.874 4.453 1.00 0.00 H new ATOM 0 HA SER A 34 11.242 0.272 3.355 1.00 0.00 H new ATOM 0 HB2 SER A 34 10.575 1.188 6.053 1.00 0.00 H new ATOM 0 HB3 SER A 34 10.617 -0.563 5.997 1.00 0.00 H new ATOM 0 HG SER A 34 12.704 0.353 6.422 1.00 0.00 H new ATOM 502 N VAL A 35 10.014 -1.932 3.418 1.00 0.00 N ATOM 503 CA VAL A 35 9.222 -3.134 3.179 1.00 0.00 C ATOM 504 C VAL A 35 9.935 -4.372 3.717 1.00 0.00 C ATOM 505 O VAL A 35 11.165 -4.437 3.720 1.00 0.00 O ATOM 506 CB VAL A 35 8.922 -3.331 1.675 1.00 0.00 C ATOM 507 CG1 VAL A 35 7.852 -2.353 1.211 1.00 0.00 C ATOM 508 CG2 VAL A 35 10.190 -3.180 0.843 1.00 0.00 C ATOM 0 H VAL A 35 11.010 -2.042 3.228 1.00 0.00 H new ATOM 0 HA VAL A 35 8.278 -3.001 3.707 1.00 0.00 H new ATOM 0 HB VAL A 35 8.545 -4.344 1.533 1.00 0.00 H new ATOM 0 HG11 VAL A 35 7.654 -2.507 0.150 1.00 0.00 H new ATOM 0 HG12 VAL A 35 6.936 -2.519 1.779 1.00 0.00 H new ATOM 0 HG13 VAL A 35 8.198 -1.332 1.371 1.00 0.00 H new ATOM 0 HG21 VAL A 35 9.953 -3.323 -0.211 1.00 0.00 H new ATOM 0 HG22 VAL A 35 10.605 -2.183 0.990 1.00 0.00 H new ATOM 0 HG23 VAL A 35 10.921 -3.926 1.155 1.00 0.00 H new ATOM 518 N LYS A 36 9.153 -5.346 4.180 1.00 0.00 N ATOM 519 CA LYS A 36 9.696 -6.586 4.732 1.00 0.00 C ATOM 520 C LYS A 36 10.539 -7.327 3.699 1.00 0.00 C ATOM 521 O LYS A 36 10.020 -8.121 2.913 1.00 0.00 O ATOM 522 CB LYS A 36 8.559 -7.490 5.229 1.00 0.00 C ATOM 523 CG LYS A 36 8.627 -7.794 6.717 1.00 0.00 C ATOM 524 CD LYS A 36 8.416 -9.275 6.990 1.00 0.00 C ATOM 525 CE LYS A 36 9.030 -9.694 8.317 1.00 0.00 C ATOM 526 NZ LYS A 36 9.177 -11.174 8.418 1.00 0.00 N ATOM 0 H LYS A 36 8.134 -5.299 4.183 1.00 0.00 H new ATOM 0 HA LYS A 36 10.339 -6.326 5.573 1.00 0.00 H new ATOM 0 HB2 LYS A 36 7.604 -7.013 5.008 1.00 0.00 H new ATOM 0 HB3 LYS A 36 8.583 -8.428 4.674 1.00 0.00 H new ATOM 0 HG2 LYS A 36 9.596 -7.484 7.109 1.00 0.00 H new ATOM 0 HG3 LYS A 36 7.869 -7.214 7.244 1.00 0.00 H new ATOM 0 HD2 LYS A 36 7.349 -9.496 6.997 1.00 0.00 H new ATOM 0 HD3 LYS A 36 8.857 -9.861 6.183 1.00 0.00 H new ATOM 0 HE2 LYS A 36 10.007 -9.223 8.430 1.00 0.00 H new ATOM 0 HE3 LYS A 36 8.406 -9.334 9.135 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 9.599 -11.419 9.336 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 8.242 -11.622 8.336 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 9.793 -11.515 7.652 1.00 0.00 H new ATOM 540 N GLU A 37 11.845 -7.057 3.708 1.00 0.00 N ATOM 541 CA GLU A 37 12.778 -7.692 2.775 1.00 0.00 C ATOM 542 C GLU A 37 12.608 -9.213 2.761 1.00 0.00 C ATOM 543 O GLU A 37 12.803 -9.856 1.729 1.00 0.00 O ATOM 544 CB GLU A 37 14.221 -7.332 3.139 1.00 0.00 C ATOM 545 CG GLU A 37 15.163 -7.305 1.944 1.00 0.00 C ATOM 546 CD GLU A 37 15.449 -5.902 1.441 1.00 0.00 C ATOM 547 OE1 GLU A 37 15.650 -4.994 2.278 1.00 0.00 O ATOM 548 OE2 GLU A 37 15.476 -5.710 0.207 1.00 0.00 O ATOM 0 H GLU A 37 12.283 -6.400 4.354 1.00 0.00 H new ATOM 0 HA GLU A 37 12.554 -7.317 1.776 1.00 0.00 H new ATOM 0 HB2 GLU A 37 14.232 -6.355 3.622 1.00 0.00 H new ATOM 0 HB3 GLU A 37 14.593 -8.052 3.868 1.00 0.00 H new ATOM 0 HG2 GLU A 37 16.103 -7.784 2.219 1.00 0.00 H new ATOM 0 HG3 GLU A 37 14.730 -7.893 1.135 1.00 0.00 H new ATOM 555 N ASP A 38 12.233 -9.783 3.908 1.00 0.00 N ATOM 556 CA ASP A 38 12.028 -11.221 4.018 1.00 0.00 C ATOM 557 C ASP A 38 10.571 -11.528 4.372 1.00 0.00 C ATOM 558 O ASP A 38 10.290 -12.285 5.304 1.00 0.00 O ATOM 559 CB ASP A 38 12.972 -11.818 5.066 1.00 0.00 C ATOM 560 CG ASP A 38 13.547 -13.151 4.630 1.00 0.00 C ATOM 561 OD1 ASP A 38 12.761 -14.101 4.433 1.00 0.00 O ATOM 562 OD2 ASP A 38 14.784 -13.246 4.486 1.00 0.00 O ATOM 0 H ASP A 38 12.066 -9.267 4.772 1.00 0.00 H new ATOM 0 HA ASP A 38 12.252 -11.677 3.053 1.00 0.00 H new ATOM 0 HB2 ASP A 38 13.786 -11.119 5.258 1.00 0.00 H new ATOM 0 HB3 ASP A 38 12.434 -11.947 6.005 1.00 0.00 H new ATOM 567 N GLY A 39 9.649 -10.927 3.621 1.00 0.00 N ATOM 568 CA GLY A 39 8.233 -11.139 3.864 1.00 0.00 C ATOM 569 C GLY A 39 7.379 -10.863 2.641 1.00 0.00 C ATOM 570 O GLY A 39 7.903 -10.648 1.544 1.00 0.00 O ATOM 0 H GLY A 39 9.860 -10.296 2.848 1.00 0.00 H new ATOM 0 HA2 GLY A 39 8.075 -12.168 4.187 1.00 0.00 H new ATOM 0 HA3 GLY A 39 7.909 -10.494 4.681 1.00 0.00 H new ATOM 574 N ALA A 40 6.058 -10.872 2.833 1.00 0.00 N ATOM 575 CA ALA A 40 5.108 -10.624 1.745 1.00 0.00 C ATOM 576 C ALA A 40 5.434 -9.342 0.979 1.00 0.00 C ATOM 577 O ALA A 40 5.246 -9.278 -0.234 1.00 0.00 O ATOM 578 CB ALA A 40 3.687 -10.559 2.287 1.00 0.00 C ATOM 0 H ALA A 40 5.620 -11.049 3.737 1.00 0.00 H new ATOM 0 HA ALA A 40 5.192 -11.457 1.047 1.00 0.00 H new ATOM 0 HB1 ALA A 40 2.993 -10.374 1.467 1.00 0.00 H new ATOM 0 HB2 ALA A 40 3.437 -11.505 2.768 1.00 0.00 H new ATOM 0 HB3 ALA A 40 3.612 -9.751 3.015 1.00 0.00 H new ATOM 584 N ALA A 41 5.919 -8.322 1.690 1.00 0.00 N ATOM 585 CA ALA A 41 6.267 -7.048 1.065 1.00 0.00 C ATOM 586 C ALA A 41 7.251 -7.246 -0.087 1.00 0.00 C ATOM 587 O ALA A 41 6.953 -6.906 -1.233 1.00 0.00 O ATOM 588 CB ALA A 41 6.841 -6.087 2.097 1.00 0.00 C ATOM 0 H ALA A 41 6.079 -8.355 2.697 1.00 0.00 H new ATOM 0 HA ALA A 41 5.354 -6.616 0.655 1.00 0.00 H new ATOM 0 HB1 ALA A 41 7.095 -5.143 1.614 1.00 0.00 H new ATOM 0 HB2 ALA A 41 6.102 -5.908 2.878 1.00 0.00 H new ATOM 0 HB3 ALA A 41 7.738 -6.521 2.539 1.00 0.00 H new ATOM 594 N MET A 42 8.420 -7.806 0.220 1.00 0.00 N ATOM 595 CA MET A 42 9.439 -8.052 -0.798 1.00 0.00 C ATOM 596 C MET A 42 9.044 -9.220 -1.698 1.00 0.00 C ATOM 597 O MET A 42 9.276 -9.183 -2.907 1.00 0.00 O ATOM 598 CB MET A 42 10.797 -8.325 -0.149 1.00 0.00 C ATOM 599 CG MET A 42 11.971 -7.765 -0.937 1.00 0.00 C ATOM 600 SD MET A 42 13.049 -9.050 -1.601 1.00 0.00 S ATOM 601 CE MET A 42 12.697 -8.920 -3.354 1.00 0.00 C ATOM 0 H MET A 42 8.684 -8.097 1.161 1.00 0.00 H new ATOM 0 HA MET A 42 9.518 -7.155 -1.413 1.00 0.00 H new ATOM 0 HB2 MET A 42 10.805 -7.896 0.853 1.00 0.00 H new ATOM 0 HB3 MET A 42 10.926 -9.401 -0.036 1.00 0.00 H new ATOM 0 HG2 MET A 42 11.593 -7.155 -1.758 1.00 0.00 H new ATOM 0 HG3 MET A 42 12.553 -7.107 -0.293 1.00 0.00 H new ATOM 0 HE1 MET A 42 12.805 -9.899 -3.820 1.00 0.00 H new ATOM 0 HE2 MET A 42 11.677 -8.562 -3.495 1.00 0.00 H new ATOM 0 HE3 MET A 42 13.394 -8.220 -3.814 1.00 0.00 H new ATOM 611 N ARG A 43 8.437 -10.252 -1.106 1.00 0.00 N ATOM 612 CA ARG A 43 8.004 -11.421 -1.869 1.00 0.00 C ATOM 613 C ARG A 43 6.993 -11.021 -2.948 1.00 0.00 C ATOM 614 O ARG A 43 6.948 -11.624 -4.019 1.00 0.00 O ATOM 615 CB ARG A 43 7.390 -12.476 -0.940 1.00 0.00 C ATOM 616 CG ARG A 43 8.422 -13.297 -0.178 1.00 0.00 C ATOM 617 CD ARG A 43 7.964 -14.735 0.009 1.00 0.00 C ATOM 618 NE ARG A 43 8.943 -15.531 0.748 1.00 0.00 N ATOM 619 CZ ARG A 43 10.084 -15.991 0.225 1.00 0.00 C ATOM 620 NH1 ARG A 43 10.398 -15.734 -1.043 1.00 0.00 N ATOM 621 NH2 ARG A 43 10.913 -16.711 0.975 1.00 0.00 N ATOM 0 H ARG A 43 8.236 -10.300 -0.107 1.00 0.00 H new ATOM 0 HA ARG A 43 8.881 -11.849 -2.355 1.00 0.00 H new ATOM 0 HB2 ARG A 43 6.734 -11.980 -0.225 1.00 0.00 H new ATOM 0 HB3 ARG A 43 6.768 -13.149 -1.530 1.00 0.00 H new ATOM 0 HG2 ARG A 43 9.369 -13.283 -0.717 1.00 0.00 H new ATOM 0 HG3 ARG A 43 8.603 -12.842 0.796 1.00 0.00 H new ATOM 0 HD2 ARG A 43 7.013 -14.746 0.541 1.00 0.00 H new ATOM 0 HD3 ARG A 43 7.789 -15.189 -0.966 1.00 0.00 H new ATOM 0 HE ARG A 43 8.743 -15.749 1.724 1.00 0.00 H new ATOM 0 HH11 ARG A 43 9.766 -15.182 -1.623 1.00 0.00 H new ATOM 0 HH12 ARG A 43 11.271 -16.089 -1.434 1.00 0.00 H new ATOM 0 HH21 ARG A 43 10.678 -16.911 1.947 1.00 0.00 H new ATOM 0 HH22 ARG A 43 11.784 -17.063 0.578 1.00 0.00 H new ATOM 635 N ALA A 44 6.187 -9.996 -2.656 1.00 0.00 N ATOM 636 CA ALA A 44 5.179 -9.510 -3.598 1.00 0.00 C ATOM 637 C ALA A 44 5.794 -8.638 -4.698 1.00 0.00 C ATOM 638 O ALA A 44 5.150 -8.369 -5.713 1.00 0.00 O ATOM 639 CB ALA A 44 4.108 -8.724 -2.855 1.00 0.00 C ATOM 0 H ALA A 44 6.215 -9.487 -1.773 1.00 0.00 H new ATOM 0 HA ALA A 44 4.732 -10.381 -4.077 1.00 0.00 H new ATOM 0 HB1 ALA A 44 3.362 -8.366 -3.564 1.00 0.00 H new ATOM 0 HB2 ALA A 44 3.629 -9.369 -2.118 1.00 0.00 H new ATOM 0 HB3 ALA A 44 4.566 -7.874 -2.350 1.00 0.00 H new ATOM 645 N GLY A 45 7.037 -8.196 -4.493 1.00 0.00 N ATOM 646 CA GLY A 45 7.704 -7.358 -5.476 1.00 0.00 C ATOM 647 C GLY A 45 7.748 -5.892 -5.068 1.00 0.00 C ATOM 648 O GLY A 45 7.931 -5.016 -5.915 1.00 0.00 O ATOM 0 H GLY A 45 7.592 -8.405 -3.663 1.00 0.00 H new ATOM 0 HA2 GLY A 45 8.721 -7.720 -5.625 1.00 0.00 H new ATOM 0 HA3 GLY A 45 7.190 -7.449 -6.433 1.00 0.00 H new ATOM 652 N VAL A 46 7.587 -5.624 -3.770 1.00 0.00 N ATOM 653 CA VAL A 46 7.614 -4.257 -3.258 1.00 0.00 C ATOM 654 C VAL A 46 9.011 -3.897 -2.766 1.00 0.00 C ATOM 655 O VAL A 46 9.651 -4.682 -2.062 1.00 0.00 O ATOM 656 CB VAL A 46 6.608 -4.055 -2.103 1.00 0.00 C ATOM 657 CG1 VAL A 46 6.423 -2.574 -1.809 1.00 0.00 C ATOM 658 CG2 VAL A 46 5.272 -4.707 -2.428 1.00 0.00 C ATOM 0 H VAL A 46 7.437 -6.337 -3.057 1.00 0.00 H new ATOM 0 HA VAL A 46 7.331 -3.604 -4.083 1.00 0.00 H new ATOM 0 HB VAL A 46 7.012 -4.536 -1.212 1.00 0.00 H new ATOM 0 HG11 VAL A 46 5.711 -2.451 -0.993 1.00 0.00 H new ATOM 0 HG12 VAL A 46 7.380 -2.137 -1.524 1.00 0.00 H new ATOM 0 HG13 VAL A 46 6.045 -2.071 -2.699 1.00 0.00 H new ATOM 0 HG21 VAL A 46 4.580 -4.551 -1.600 1.00 0.00 H new ATOM 0 HG22 VAL A 46 4.860 -4.261 -3.333 1.00 0.00 H new ATOM 0 HG23 VAL A 46 5.417 -5.776 -2.584 1.00 0.00 H new ATOM 668 N GLN A 47 9.479 -2.711 -3.141 1.00 0.00 N ATOM 669 CA GLN A 47 10.804 -2.248 -2.739 1.00 0.00 C ATOM 670 C GLN A 47 10.722 -0.891 -2.043 1.00 0.00 C ATOM 671 O GLN A 47 9.699 -0.206 -2.112 1.00 0.00 O ATOM 672 CB GLN A 47 11.731 -2.154 -3.957 1.00 0.00 C ATOM 673 CG GLN A 47 11.648 -3.356 -4.887 1.00 0.00 C ATOM 674 CD GLN A 47 12.568 -3.232 -6.088 1.00 0.00 C ATOM 675 OE1 GLN A 47 13.428 -4.080 -6.314 1.00 0.00 O ATOM 676 NE2 GLN A 47 12.391 -2.167 -6.865 1.00 0.00 N ATOM 0 H GLN A 47 8.961 -2.052 -3.723 1.00 0.00 H new ATOM 0 HA GLN A 47 11.213 -2.973 -2.035 1.00 0.00 H new ATOM 0 HB2 GLN A 47 11.486 -1.253 -4.520 1.00 0.00 H new ATOM 0 HB3 GLN A 47 12.759 -2.044 -3.612 1.00 0.00 H new ATOM 0 HG2 GLN A 47 11.902 -4.258 -4.331 1.00 0.00 H new ATOM 0 HG3 GLN A 47 10.621 -3.473 -5.232 1.00 0.00 H new ATOM 0 HE21 GLN A 47 11.665 -1.487 -6.641 1.00 0.00 H new ATOM 0 HE22 GLN A 47 12.982 -2.030 -7.685 1.00 0.00 H new ATOM 685 N THR A 48 11.808 -0.511 -1.374 1.00 0.00 N ATOM 686 CA THR A 48 11.868 0.765 -0.664 1.00 0.00 C ATOM 687 C THR A 48 11.975 1.928 -1.647 1.00 0.00 C ATOM 688 O THR A 48 12.624 1.816 -2.689 1.00 0.00 O ATOM 689 CB THR A 48 13.061 0.786 0.301 1.00 0.00 C ATOM 690 OG1 THR A 48 14.284 0.684 -0.407 1.00 0.00 O ATOM 691 CG2 THR A 48 13.029 -0.329 1.325 1.00 0.00 C ATOM 0 H THR A 48 12.659 -1.069 -1.308 1.00 0.00 H new ATOM 0 HA THR A 48 10.947 0.876 -0.092 1.00 0.00 H new ATOM 0 HB THR A 48 12.986 1.739 0.825 1.00 0.00 H new ATOM 0 HG1 THR A 48 15.031 0.701 0.227 1.00 0.00 H new ATOM 0 HG21 THR A 48 13.902 -0.253 1.973 1.00 0.00 H new ATOM 0 HG22 THR A 48 12.123 -0.246 1.925 1.00 0.00 H new ATOM 0 HG23 THR A 48 13.039 -1.292 0.815 1.00 0.00 H new ATOM 699 N GLY A 49 11.334 3.043 -1.307 1.00 0.00 N ATOM 700 CA GLY A 49 11.367 4.215 -2.165 1.00 0.00 C ATOM 701 C GLY A 49 10.485 4.075 -3.396 1.00 0.00 C ATOM 702 O GLY A 49 10.770 4.672 -4.435 1.00 0.00 O ATOM 0 H GLY A 49 10.791 3.156 -0.451 1.00 0.00 H new ATOM 0 HA2 GLY A 49 11.048 5.086 -1.593 1.00 0.00 H new ATOM 0 HA3 GLY A 49 12.394 4.399 -2.480 1.00 0.00 H new ATOM 706 N ASP A 50 9.411 3.293 -3.280 1.00 0.00 N ATOM 707 CA ASP A 50 8.486 3.086 -4.394 1.00 0.00 C ATOM 708 C ASP A 50 7.186 3.850 -4.160 1.00 0.00 C ATOM 709 O ASP A 50 6.491 3.615 -3.173 1.00 0.00 O ATOM 710 CB ASP A 50 8.195 1.593 -4.577 1.00 0.00 C ATOM 711 CG ASP A 50 9.163 0.916 -5.533 1.00 0.00 C ATOM 712 OD1 ASP A 50 9.608 1.571 -6.501 1.00 0.00 O ATOM 713 OD2 ASP A 50 9.475 -0.274 -5.314 1.00 0.00 O ATOM 0 H ASP A 50 9.161 2.793 -2.427 1.00 0.00 H new ATOM 0 HA ASP A 50 8.954 3.466 -5.303 1.00 0.00 H new ATOM 0 HB2 ASP A 50 8.243 1.097 -3.608 1.00 0.00 H new ATOM 0 HB3 ASP A 50 7.178 1.469 -4.949 1.00 0.00 H new ATOM 718 N ARG A 51 6.864 4.768 -5.070 1.00 0.00 N ATOM 719 CA ARG A 51 5.648 5.568 -4.951 1.00 0.00 C ATOM 720 C ARG A 51 4.449 4.829 -5.540 1.00 0.00 C ATOM 721 O ARG A 51 4.415 4.548 -6.738 1.00 0.00 O ATOM 722 CB ARG A 51 5.825 6.922 -5.646 1.00 0.00 C ATOM 723 CG ARG A 51 6.397 8.001 -4.740 1.00 0.00 C ATOM 724 CD ARG A 51 5.980 9.394 -5.190 1.00 0.00 C ATOM 725 NE ARG A 51 5.650 10.262 -4.058 1.00 0.00 N ATOM 726 CZ ARG A 51 5.650 11.597 -4.109 1.00 0.00 C ATOM 727 NH1 ARG A 51 5.929 12.231 -5.245 1.00 0.00 N ATOM 728 NH2 ARG A 51 5.354 12.301 -3.024 1.00 0.00 N ATOM 0 H ARG A 51 7.427 4.975 -5.895 1.00 0.00 H new ATOM 0 HA ARG A 51 5.461 5.739 -3.891 1.00 0.00 H new ATOM 0 HB2 ARG A 51 6.482 6.796 -6.507 1.00 0.00 H new ATOM 0 HB3 ARG A 51 4.860 7.254 -6.028 1.00 0.00 H new ATOM 0 HG2 ARG A 51 6.060 7.833 -3.717 1.00 0.00 H new ATOM 0 HG3 ARG A 51 7.485 7.931 -4.733 1.00 0.00 H new ATOM 0 HD2 ARG A 51 6.787 9.844 -5.769 1.00 0.00 H new ATOM 0 HD3 ARG A 51 5.117 9.318 -5.852 1.00 0.00 H new ATOM 0 HE ARG A 51 5.404 9.819 -3.173 1.00 0.00 H new ATOM 0 HH11 ARG A 51 6.145 11.697 -6.087 1.00 0.00 H new ATOM 0 HH12 ARG A 51 5.926 13.251 -5.274 1.00 0.00 H new ATOM 0 HH21 ARG A 51 5.127 11.823 -2.152 1.00 0.00 H new ATOM 0 HH22 ARG A 51 5.354 13.320 -3.062 1.00 0.00 H new ATOM 742 N ILE A 52 3.461 4.514 -4.696 1.00 0.00 N ATOM 743 CA ILE A 52 2.275 3.803 -5.168 1.00 0.00 C ATOM 744 C ILE A 52 1.296 4.731 -5.870 1.00 0.00 C ATOM 745 O ILE A 52 1.114 5.888 -5.475 1.00 0.00 O ATOM 746 CB ILE A 52 1.483 3.077 -4.052 1.00 0.00 C ATOM 747 CG1 ILE A 52 2.325 2.789 -2.810 1.00 0.00 C ATOM 748 CG2 ILE A 52 0.894 1.780 -4.592 1.00 0.00 C ATOM 749 CD1 ILE A 52 1.497 2.203 -1.686 1.00 0.00 C ATOM 0 H ILE A 52 3.460 4.736 -3.701 1.00 0.00 H new ATOM 0 HA ILE A 52 2.681 3.061 -5.855 1.00 0.00 H new ATOM 0 HB ILE A 52 0.685 3.752 -3.743 1.00 0.00 H new ATOM 0 HG12 ILE A 52 3.127 2.097 -3.068 1.00 0.00 H new ATOM 0 HG13 ILE A 52 2.797 3.711 -2.470 1.00 0.00 H new ATOM 0 HG21 ILE A 52 0.339 1.276 -3.801 1.00 0.00 H new ATOM 0 HG22 ILE A 52 0.223 2.003 -5.421 1.00 0.00 H new ATOM 0 HG23 ILE A 52 1.699 1.132 -4.940 1.00 0.00 H new ATOM 0 HD11 ILE A 52 2.136 2.014 -0.824 1.00 0.00 H new ATOM 0 HD12 ILE A 52 0.711 2.906 -1.408 1.00 0.00 H new ATOM 0 HD13 ILE A 52 1.047 1.267 -2.016 1.00 0.00 H new ATOM 761 N ILE A 53 0.632 4.186 -6.882 1.00 0.00 N ATOM 762 CA ILE A 53 -0.380 4.919 -7.623 1.00 0.00 C ATOM 763 C ILE A 53 -1.752 4.588 -7.040 1.00 0.00 C ATOM 764 O ILE A 53 -2.568 5.481 -6.797 1.00 0.00 O ATOM 765 CB ILE A 53 -0.360 4.576 -9.131 1.00 0.00 C ATOM 766 CG1 ILE A 53 1.054 4.738 -9.704 1.00 0.00 C ATOM 767 CG2 ILE A 53 -1.346 5.453 -9.893 1.00 0.00 C ATOM 768 CD1 ILE A 53 1.605 6.145 -9.587 1.00 0.00 C ATOM 0 H ILE A 53 0.780 3.231 -7.208 1.00 0.00 H new ATOM 0 HA ILE A 53 -0.167 5.984 -7.529 1.00 0.00 H new ATOM 0 HB ILE A 53 -0.662 3.535 -9.248 1.00 0.00 H new ATOM 0 HG12 ILE A 53 1.725 4.051 -9.189 1.00 0.00 H new ATOM 0 HG13 ILE A 53 1.046 4.448 -10.755 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -1.318 5.197 -10.952 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -2.352 5.289 -9.507 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -1.075 6.501 -9.766 1.00 0.00 H new ATOM 0 HD11 ILE A 53 2.607 6.180 -10.013 1.00 0.00 H new ATOM 0 HD12 ILE A 53 0.957 6.836 -10.127 1.00 0.00 H new ATOM 0 HD13 ILE A 53 1.647 6.433 -8.537 1.00 0.00 H new ATOM 780 N LYS A 54 -1.992 3.292 -6.799 1.00 0.00 N ATOM 781 CA LYS A 54 -3.260 2.846 -6.221 1.00 0.00 C ATOM 782 C LYS A 54 -3.143 1.451 -5.603 1.00 0.00 C ATOM 783 O LYS A 54 -2.143 0.760 -5.793 1.00 0.00 O ATOM 784 CB LYS A 54 -4.369 2.868 -7.278 1.00 0.00 C ATOM 785 CG LYS A 54 -4.125 1.931 -8.449 1.00 0.00 C ATOM 786 CD LYS A 54 -5.422 1.568 -9.154 1.00 0.00 C ATOM 787 CE LYS A 54 -5.840 2.644 -10.144 1.00 0.00 C ATOM 788 NZ LYS A 54 -7.321 2.747 -10.268 1.00 0.00 N ATOM 0 H LYS A 54 -1.329 2.542 -6.995 1.00 0.00 H new ATOM 0 HA LYS A 54 -3.517 3.541 -5.422 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -5.314 2.602 -6.804 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -4.477 3.885 -7.656 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -3.445 2.403 -9.158 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -3.637 1.023 -8.094 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -5.300 0.619 -9.677 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -6.211 1.426 -8.415 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -5.436 3.605 -9.826 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -5.409 2.424 -11.121 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -7.561 3.492 -10.953 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -7.706 1.838 -10.596 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -7.731 2.983 -9.342 1.00 0.00 H new ATOM 802 N VAL A 55 -4.174 1.046 -4.858 1.00 0.00 N ATOM 803 CA VAL A 55 -4.192 -0.264 -4.210 1.00 0.00 C ATOM 804 C VAL A 55 -5.464 -1.038 -4.562 1.00 0.00 C ATOM 805 O VAL A 55 -6.573 -0.527 -4.403 1.00 0.00 O ATOM 806 CB VAL A 55 -4.080 -0.141 -2.674 1.00 0.00 C ATOM 807 CG1 VAL A 55 -2.662 0.241 -2.267 1.00 0.00 C ATOM 808 CG2 VAL A 55 -5.085 0.869 -2.138 1.00 0.00 C ATOM 0 H VAL A 55 -5.008 1.609 -4.689 1.00 0.00 H new ATOM 0 HA VAL A 55 -3.325 -0.810 -4.582 1.00 0.00 H new ATOM 0 HB VAL A 55 -4.310 -1.113 -2.237 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -2.604 0.323 -1.182 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -1.966 -0.524 -2.611 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -2.400 1.198 -2.717 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -4.988 0.939 -1.055 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -4.893 1.845 -2.583 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -6.095 0.547 -2.392 1.00 0.00 H new ATOM 818 N ASN A 56 -5.292 -2.274 -5.045 1.00 0.00 N ATOM 819 CA ASN A 56 -6.417 -3.129 -5.426 1.00 0.00 C ATOM 820 C ASN A 56 -7.380 -2.404 -6.374 1.00 0.00 C ATOM 821 O ASN A 56 -8.600 -2.482 -6.219 1.00 0.00 O ATOM 822 CB ASN A 56 -7.154 -3.632 -4.178 1.00 0.00 C ATOM 823 CG ASN A 56 -7.260 -5.148 -4.142 1.00 0.00 C ATOM 824 OD1 ASN A 56 -6.313 -5.855 -4.493 1.00 0.00 O ATOM 825 ND2 ASN A 56 -8.413 -5.655 -3.717 1.00 0.00 N ATOM 0 H ASN A 56 -4.377 -2.705 -5.181 1.00 0.00 H new ATOM 0 HA ASN A 56 -6.017 -3.989 -5.963 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -6.632 -3.285 -3.286 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -8.154 -3.199 -4.150 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -8.540 -6.666 -3.672 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -9.171 -5.033 -3.436 1.00 0.00 H new ATOM 832 N GLY A 57 -6.816 -1.701 -7.359 1.00 0.00 N ATOM 833 CA GLY A 57 -7.628 -0.974 -8.323 1.00 0.00 C ATOM 834 C GLY A 57 -8.402 0.178 -7.699 1.00 0.00 C ATOM 835 O GLY A 57 -9.534 0.456 -8.096 1.00 0.00 O ATOM 0 H GLY A 57 -5.810 -1.623 -7.505 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -6.985 -0.587 -9.113 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -8.329 -1.664 -8.793 1.00 0.00 H new ATOM 839 N THR A 58 -7.792 0.849 -6.720 1.00 0.00 N ATOM 840 CA THR A 58 -8.431 1.975 -6.042 1.00 0.00 C ATOM 841 C THR A 58 -7.517 3.199 -6.048 1.00 0.00 C ATOM 842 O THR A 58 -6.594 3.298 -5.237 1.00 0.00 O ATOM 843 CB THR A 58 -8.795 1.588 -4.603 1.00 0.00 C ATOM 844 OG1 THR A 58 -9.433 0.320 -4.567 1.00 0.00 O ATOM 845 CG2 THR A 58 -9.716 2.579 -3.925 1.00 0.00 C ATOM 0 H THR A 58 -6.855 0.631 -6.380 1.00 0.00 H new ATOM 0 HA THR A 58 -9.344 2.228 -6.580 1.00 0.00 H new ATOM 0 HB THR A 58 -7.847 1.572 -4.066 1.00 0.00 H new ATOM 0 HG1 THR A 58 -8.756 -0.385 -4.505 1.00 0.00 H new ATOM 0 HG21 THR A 58 -9.931 2.241 -2.911 1.00 0.00 H new ATOM 0 HG22 THR A 58 -9.235 3.556 -3.888 1.00 0.00 H new ATOM 0 HG23 THR A 58 -10.647 2.654 -4.487 1.00 0.00 H new ATOM 853 N LEU A 59 -7.776 4.125 -6.975 1.00 0.00 N ATOM 854 CA LEU A 59 -6.974 5.343 -7.095 1.00 0.00 C ATOM 855 C LEU A 59 -6.979 6.135 -5.792 1.00 0.00 C ATOM 856 O LEU A 59 -8.034 6.357 -5.193 1.00 0.00 O ATOM 857 CB LEU A 59 -7.494 6.228 -8.236 1.00 0.00 C ATOM 858 CG LEU A 59 -6.663 6.189 -9.522 1.00 0.00 C ATOM 859 CD1 LEU A 59 -7.235 7.147 -10.556 1.00 0.00 C ATOM 860 CD2 LEU A 59 -5.206 6.524 -9.228 1.00 0.00 C ATOM 0 H LEU A 59 -8.535 4.053 -7.653 1.00 0.00 H new ATOM 0 HA LEU A 59 -5.951 5.040 -7.317 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -8.514 5.926 -8.472 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -7.540 7.258 -7.883 1.00 0.00 H new ATOM 0 HG LEU A 59 -6.706 5.179 -9.929 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -6.632 7.106 -11.463 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -8.261 6.861 -10.789 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -7.223 8.162 -10.158 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -4.631 6.491 -10.154 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -5.142 7.523 -8.796 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -4.801 5.798 -8.523 1.00 0.00 H new ATOM 872 N VAL A 60 -5.794 6.566 -5.361 1.00 0.00 N ATOM 873 CA VAL A 60 -5.661 7.342 -4.129 1.00 0.00 C ATOM 874 C VAL A 60 -5.706 8.847 -4.411 1.00 0.00 C ATOM 875 O VAL A 60 -5.024 9.635 -3.752 1.00 0.00 O ATOM 876 CB VAL A 60 -4.355 6.999 -3.380 1.00 0.00 C ATOM 877 CG1 VAL A 60 -4.451 5.620 -2.744 1.00 0.00 C ATOM 878 CG2 VAL A 60 -3.154 7.086 -4.314 1.00 0.00 C ATOM 0 H VAL A 60 -4.914 6.391 -5.846 1.00 0.00 H new ATOM 0 HA VAL A 60 -6.508 7.074 -3.497 1.00 0.00 H new ATOM 0 HB VAL A 60 -4.214 7.732 -2.585 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -3.522 5.395 -2.221 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -5.280 5.603 -2.036 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -4.621 4.873 -3.519 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -2.246 6.840 -3.763 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -3.281 6.382 -5.137 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -3.075 8.098 -4.711 1.00 0.00 H new ATOM 888 N THR A 61 -6.519 9.239 -5.393 1.00 0.00 N ATOM 889 CA THR A 61 -6.661 10.644 -5.761 1.00 0.00 C ATOM 890 C THR A 61 -8.045 11.170 -5.377 1.00 0.00 C ATOM 891 O THR A 61 -8.184 12.314 -4.938 1.00 0.00 O ATOM 892 CB THR A 61 -6.418 10.831 -7.264 1.00 0.00 C ATOM 893 OG1 THR A 61 -7.511 10.340 -8.019 1.00 0.00 O ATOM 894 CG2 THR A 61 -5.171 10.133 -7.765 1.00 0.00 C ATOM 0 H THR A 61 -7.089 8.600 -5.947 1.00 0.00 H new ATOM 0 HA THR A 61 -5.913 11.216 -5.212 1.00 0.00 H new ATOM 0 HB THR A 61 -6.295 11.906 -7.398 1.00 0.00 H new ATOM 0 HG1 THR A 61 -7.334 10.471 -8.974 1.00 0.00 H new ATOM 0 HG21 THR A 61 -5.061 10.308 -8.835 1.00 0.00 H new ATOM 0 HG22 THR A 61 -4.299 10.526 -7.242 1.00 0.00 H new ATOM 0 HG23 THR A 61 -5.254 9.062 -7.579 1.00 0.00 H new ATOM 902 N HIS A 62 -9.066 10.327 -5.550 1.00 0.00 N ATOM 903 CA HIS A 62 -10.441 10.701 -5.226 1.00 0.00 C ATOM 904 C HIS A 62 -11.038 9.778 -4.155 1.00 0.00 C ATOM 905 O HIS A 62 -12.254 9.572 -4.110 1.00 0.00 O ATOM 906 CB HIS A 62 -11.305 10.659 -6.492 1.00 0.00 C ATOM 907 CG HIS A 62 -11.360 9.308 -7.142 1.00 0.00 C ATOM 908 ND1 HIS A 62 -12.169 8.286 -6.691 1.00 0.00 N ATOM 909 CD2 HIS A 62 -10.699 8.814 -8.218 1.00 0.00 C ATOM 910 CE1 HIS A 62 -12.002 7.223 -7.458 1.00 0.00 C ATOM 911 NE2 HIS A 62 -11.115 7.517 -8.391 1.00 0.00 N ATOM 0 H HIS A 62 -8.964 9.379 -5.913 1.00 0.00 H new ATOM 0 HA HIS A 62 -10.428 11.715 -4.826 1.00 0.00 H new ATOM 0 HB2 HIS A 62 -12.318 10.972 -6.240 1.00 0.00 H new ATOM 0 HB3 HIS A 62 -10.917 11.382 -7.210 1.00 0.00 H new ATOM 0 HD1 HIS A 62 -12.798 8.342 -5.890 1.00 0.00 H new ATOM 0 HD2 HIS A 62 -9.979 9.342 -8.826 1.00 0.00 H new ATOM 0 HE1 HIS A 62 -12.506 6.275 -7.342 1.00 0.00 H new ATOM 920 N SER A 63 -10.182 9.225 -3.297 1.00 0.00 N ATOM 921 CA SER A 63 -10.633 8.326 -2.236 1.00 0.00 C ATOM 922 C SER A 63 -10.084 8.751 -0.875 1.00 0.00 C ATOM 923 O SER A 63 -9.145 9.546 -0.796 1.00 0.00 O ATOM 924 CB SER A 63 -10.212 6.890 -2.551 1.00 0.00 C ATOM 925 OG SER A 63 -11.026 6.335 -3.571 1.00 0.00 O ATOM 0 H SER A 63 -9.175 9.383 -3.316 1.00 0.00 H new ATOM 0 HA SER A 63 -11.721 8.379 -2.189 1.00 0.00 H new ATOM 0 HB2 SER A 63 -9.168 6.873 -2.864 1.00 0.00 H new ATOM 0 HB3 SER A 63 -10.284 6.280 -1.651 1.00 0.00 H new ATOM 0 HG SER A 63 -10.737 5.417 -3.757 1.00 0.00 H new ATOM 931 N ASN A 64 -10.683 8.221 0.192 1.00 0.00 N ATOM 932 CA ASN A 64 -10.263 8.548 1.554 1.00 0.00 C ATOM 933 C ASN A 64 -9.060 7.712 1.979 1.00 0.00 C ATOM 934 O ASN A 64 -8.871 6.592 1.502 1.00 0.00 O ATOM 935 CB ASN A 64 -11.416 8.326 2.536 1.00 0.00 C ATOM 936 CG ASN A 64 -12.348 9.520 2.620 1.00 0.00 C ATOM 937 OD1 ASN A 64 -12.261 10.323 3.548 1.00 0.00 O ATOM 938 ND2 ASN A 64 -13.247 9.644 1.649 1.00 0.00 N ATOM 0 H ASN A 64 -11.461 7.563 0.139 1.00 0.00 H new ATOM 0 HA ASN A 64 -9.974 9.599 1.567 1.00 0.00 H new ATOM 0 HB2 ASN A 64 -11.984 7.447 2.231 1.00 0.00 H new ATOM 0 HB3 ASN A 64 -11.010 8.116 3.526 1.00 0.00 H new ATOM 0 HD21 ASN A 64 -13.899 10.428 1.655 1.00 0.00 H new ATOM 0 HD22 ASN A 64 -13.285 8.955 0.898 1.00 0.00 H new ATOM 945 N HIS A 65 -8.251 8.264 2.882 1.00 0.00 N ATOM 946 CA HIS A 65 -7.063 7.569 3.372 1.00 0.00 C ATOM 947 C HIS A 65 -7.441 6.291 4.125 1.00 0.00 C ATOM 948 O HIS A 65 -7.089 5.191 3.701 1.00 0.00 O ATOM 949 CB HIS A 65 -6.232 8.489 4.275 1.00 0.00 C ATOM 950 CG HIS A 65 -5.100 7.783 4.949 1.00 0.00 C ATOM 951 ND1 HIS A 65 -5.248 7.088 6.127 1.00 0.00 N ATOM 952 CD2 HIS A 65 -3.803 7.641 4.590 1.00 0.00 C ATOM 953 CE1 HIS A 65 -4.094 6.543 6.462 1.00 0.00 C ATOM 954 NE2 HIS A 65 -3.197 6.863 5.546 1.00 0.00 N ATOM 0 H HIS A 65 -8.396 9.188 3.288 1.00 0.00 H new ATOM 0 HA HIS A 65 -6.461 7.290 2.507 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -5.836 9.312 3.679 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -6.881 8.928 5.033 1.00 0.00 H new ATOM 0 HD1 HIS A 65 -6.115 7.007 6.659 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -3.332 8.062 3.714 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -3.913 5.937 7.338 1.00 0.00 H new ATOM 963 N LEU A 66 -8.158 6.443 5.245 1.00 0.00 N ATOM 964 CA LEU A 66 -8.582 5.295 6.054 1.00 0.00 C ATOM 965 C LEU A 66 -9.292 4.247 5.195 1.00 0.00 C ATOM 966 O LEU A 66 -9.192 3.050 5.460 1.00 0.00 O ATOM 967 CB LEU A 66 -9.497 5.741 7.198 1.00 0.00 C ATOM 968 CG LEU A 66 -8.913 6.817 8.119 1.00 0.00 C ATOM 969 CD1 LEU A 66 -9.984 7.823 8.515 1.00 0.00 C ATOM 970 CD2 LEU A 66 -8.287 6.181 9.354 1.00 0.00 C ATOM 0 H LEU A 66 -8.456 7.347 5.611 1.00 0.00 H new ATOM 0 HA LEU A 66 -7.685 4.844 6.479 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -10.428 6.116 6.772 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -9.751 4.869 7.800 1.00 0.00 H new ATOM 0 HG LEU A 66 -8.132 7.348 7.575 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -9.549 8.579 9.169 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -10.381 8.302 7.620 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -10.790 7.309 9.040 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -7.877 6.960 9.997 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -9.047 5.622 9.900 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -7.488 5.505 9.050 1.00 0.00 H new ATOM 982 N GLU A 67 -9.996 4.702 4.155 1.00 0.00 N ATOM 983 CA GLU A 67 -10.699 3.795 3.251 1.00 0.00 C ATOM 984 C GLU A 67 -9.709 2.848 2.572 1.00 0.00 C ATOM 985 O GLU A 67 -9.999 1.668 2.375 1.00 0.00 O ATOM 986 CB GLU A 67 -11.467 4.585 2.188 1.00 0.00 C ATOM 987 CG GLU A 67 -12.979 4.498 2.333 1.00 0.00 C ATOM 988 CD GLU A 67 -13.708 5.658 1.676 1.00 0.00 C ATOM 989 OE1 GLU A 67 -13.263 6.115 0.599 1.00 0.00 O ATOM 990 OE2 GLU A 67 -14.726 6.110 2.240 1.00 0.00 O ATOM 0 H GLU A 67 -10.093 5.690 3.921 1.00 0.00 H new ATOM 0 HA GLU A 67 -11.407 3.210 3.838 1.00 0.00 H new ATOM 0 HB2 GLU A 67 -11.166 5.631 2.238 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -11.184 4.219 1.201 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -13.327 3.563 1.894 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -13.235 4.468 3.392 1.00 0.00 H new ATOM 997 N VAL A 68 -8.540 3.382 2.218 1.00 0.00 N ATOM 998 CA VAL A 68 -7.500 2.596 1.560 1.00 0.00 C ATOM 999 C VAL A 68 -7.017 1.461 2.459 1.00 0.00 C ATOM 1000 O VAL A 68 -7.014 0.298 2.051 1.00 0.00 O ATOM 1001 CB VAL A 68 -6.289 3.472 1.166 1.00 0.00 C ATOM 1002 CG1 VAL A 68 -5.304 2.675 0.326 1.00 0.00 C ATOM 1003 CG2 VAL A 68 -6.739 4.721 0.423 1.00 0.00 C ATOM 0 H VAL A 68 -8.291 4.358 2.377 1.00 0.00 H new ATOM 0 HA VAL A 68 -7.946 2.180 0.657 1.00 0.00 H new ATOM 0 HB VAL A 68 -5.787 3.786 2.081 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -4.458 3.308 0.058 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -4.949 1.818 0.898 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -5.798 2.327 -0.581 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -5.868 5.320 0.157 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -7.272 4.433 -0.483 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -7.400 5.306 1.062 1.00 0.00 H new ATOM 1013 N VAL A 69 -6.612 1.801 3.682 1.00 0.00 N ATOM 1014 CA VAL A 69 -6.129 0.799 4.628 1.00 0.00 C ATOM 1015 C VAL A 69 -7.227 -0.213 4.967 1.00 0.00 C ATOM 1016 O VAL A 69 -6.958 -1.410 5.089 1.00 0.00 O ATOM 1017 CB VAL A 69 -5.587 1.447 5.924 1.00 0.00 C ATOM 1018 CG1 VAL A 69 -6.681 2.202 6.664 1.00 0.00 C ATOM 1019 CG2 VAL A 69 -4.949 0.397 6.821 1.00 0.00 C ATOM 0 H VAL A 69 -6.609 2.757 4.038 1.00 0.00 H new ATOM 0 HA VAL A 69 -5.306 0.275 4.143 1.00 0.00 H new ATOM 0 HB VAL A 69 -4.821 2.169 5.643 1.00 0.00 H new ATOM 0 HG11 VAL A 69 -6.268 2.646 7.570 1.00 0.00 H new ATOM 0 HG12 VAL A 69 -7.077 2.989 6.023 1.00 0.00 H new ATOM 0 HG13 VAL A 69 -7.482 1.513 6.930 1.00 0.00 H new ATOM 0 HG21 VAL A 69 -4.574 0.872 7.727 1.00 0.00 H new ATOM 0 HG22 VAL A 69 -5.692 -0.355 7.086 1.00 0.00 H new ATOM 0 HG23 VAL A 69 -4.123 -0.080 6.293 1.00 0.00 H new ATOM 1029 N LYS A 70 -8.463 0.272 5.100 1.00 0.00 N ATOM 1030 CA LYS A 70 -9.599 -0.595 5.406 1.00 0.00 C ATOM 1031 C LYS A 70 -9.797 -1.637 4.305 1.00 0.00 C ATOM 1032 O LYS A 70 -9.977 -2.820 4.589 1.00 0.00 O ATOM 1033 CB LYS A 70 -10.879 0.235 5.577 1.00 0.00 C ATOM 1034 CG LYS A 70 -11.819 -0.297 6.651 1.00 0.00 C ATOM 1035 CD LYS A 70 -13.249 0.170 6.421 1.00 0.00 C ATOM 1036 CE LYS A 70 -13.931 0.547 7.728 1.00 0.00 C ATOM 1037 NZ LYS A 70 -15.173 1.340 7.502 1.00 0.00 N ATOM 0 H LYS A 70 -8.701 1.259 5.001 1.00 0.00 H new ATOM 0 HA LYS A 70 -9.386 -1.112 6.342 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -10.605 1.261 5.823 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -11.410 0.266 4.626 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -11.787 -1.387 6.657 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -11.479 0.037 7.631 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -13.249 1.028 5.749 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -13.816 -0.620 5.929 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -14.175 -0.358 8.284 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -13.240 1.123 8.344 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -15.606 1.576 8.418 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -14.938 2.217 6.994 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -15.843 0.782 6.936 1.00 0.00 H new ATOM 1051 N LEU A 71 -9.754 -1.188 3.047 1.00 0.00 N ATOM 1052 CA LEU A 71 -9.924 -2.081 1.902 1.00 0.00 C ATOM 1053 C LEU A 71 -8.791 -3.106 1.833 1.00 0.00 C ATOM 1054 O LEU A 71 -9.038 -4.299 1.650 1.00 0.00 O ATOM 1055 CB LEU A 71 -9.988 -1.274 0.596 1.00 0.00 C ATOM 1056 CG LEU A 71 -10.806 -1.909 -0.537 1.00 0.00 C ATOM 1057 CD1 LEU A 71 -10.138 -3.182 -1.036 1.00 0.00 C ATOM 1058 CD2 LEU A 71 -12.230 -2.195 -0.079 1.00 0.00 C ATOM 0 H LEU A 71 -9.603 -0.211 2.798 1.00 0.00 H new ATOM 0 HA LEU A 71 -10.864 -2.618 2.031 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -10.408 -0.292 0.817 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -8.971 -1.113 0.239 1.00 0.00 H new ATOM 0 HG LEU A 71 -10.849 -1.199 -1.363 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -10.735 -3.615 -1.839 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -9.142 -2.947 -1.411 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -10.059 -3.896 -0.217 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -12.792 -2.645 -0.897 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -12.209 -2.882 0.767 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -12.710 -1.263 0.222 1.00 0.00 H new ATOM 1070 N ILE A 72 -7.549 -2.640 1.986 1.00 0.00 N ATOM 1071 CA ILE A 72 -6.391 -3.531 1.944 1.00 0.00 C ATOM 1072 C ILE A 72 -6.418 -4.514 3.116 1.00 0.00 C ATOM 1073 O ILE A 72 -6.125 -5.698 2.947 1.00 0.00 O ATOM 1074 CB ILE A 72 -5.053 -2.752 1.969 1.00 0.00 C ATOM 1075 CG1 ILE A 72 -5.013 -1.701 0.854 1.00 0.00 C ATOM 1076 CG2 ILE A 72 -3.876 -3.713 1.830 1.00 0.00 C ATOM 1077 CD1 ILE A 72 -4.127 -0.514 1.173 1.00 0.00 C ATOM 0 H ILE A 72 -7.322 -1.657 2.139 1.00 0.00 H new ATOM 0 HA ILE A 72 -6.454 -4.077 1.003 1.00 0.00 H new ATOM 0 HB ILE A 72 -4.977 -2.238 2.927 1.00 0.00 H new ATOM 0 HG12 ILE A 72 -4.661 -2.171 -0.064 1.00 0.00 H new ATOM 0 HG13 ILE A 72 -6.026 -1.347 0.663 1.00 0.00 H new ATOM 0 HG21 ILE A 72 -2.943 -3.150 1.849 1.00 0.00 H new ATOM 0 HG22 ILE A 72 -3.888 -4.425 2.656 1.00 0.00 H new ATOM 0 HG23 ILE A 72 -3.956 -4.252 0.886 1.00 0.00 H new ATOM 0 HD11 ILE A 72 -4.147 0.189 0.340 1.00 0.00 H new ATOM 0 HD12 ILE A 72 -4.491 -0.020 2.074 1.00 0.00 H new ATOM 0 HD13 ILE A 72 -3.105 -0.856 1.335 1.00 0.00 H new ATOM 1089 N LYS A 73 -6.778 -4.018 4.301 1.00 0.00 N ATOM 1090 CA LYS A 73 -6.846 -4.858 5.496 1.00 0.00 C ATOM 1091 C LYS A 73 -7.983 -5.879 5.397 1.00 0.00 C ATOM 1092 O LYS A 73 -7.876 -6.984 5.933 1.00 0.00 O ATOM 1093 CB LYS A 73 -7.022 -3.996 6.749 1.00 0.00 C ATOM 1094 CG LYS A 73 -5.744 -3.297 7.190 1.00 0.00 C ATOM 1095 CD LYS A 73 -5.948 -2.519 8.480 1.00 0.00 C ATOM 1096 CE LYS A 73 -4.620 -2.093 9.092 1.00 0.00 C ATOM 1097 NZ LYS A 73 -4.052 -3.142 9.985 1.00 0.00 N ATOM 0 H LYS A 73 -7.026 -3.041 4.458 1.00 0.00 H new ATOM 0 HA LYS A 73 -5.905 -5.404 5.570 1.00 0.00 H new ATOM 0 HB2 LYS A 73 -7.790 -3.246 6.559 1.00 0.00 H new ATOM 0 HB3 LYS A 73 -7.383 -4.623 7.564 1.00 0.00 H new ATOM 0 HG2 LYS A 73 -4.955 -4.035 7.331 1.00 0.00 H new ATOM 0 HG3 LYS A 73 -5.410 -2.619 6.405 1.00 0.00 H new ATOM 0 HD2 LYS A 73 -6.558 -1.637 8.282 1.00 0.00 H new ATOM 0 HD3 LYS A 73 -6.498 -3.133 9.193 1.00 0.00 H new ATOM 0 HE2 LYS A 73 -3.909 -1.871 8.296 1.00 0.00 H new ATOM 0 HE3 LYS A 73 -4.761 -1.173 9.659 1.00 0.00 H new ATOM 0 HZ1 LYS A 73 -3.149 -2.810 10.380 1.00 0.00 H new ATOM 0 HZ2 LYS A 73 -4.718 -3.336 10.760 1.00 0.00 H new ATOM 0 HZ3 LYS A 73 -3.892 -4.013 9.440 1.00 0.00 H new ATOM 1111 N SER A 74 -9.068 -5.509 4.709 1.00 0.00 N ATOM 1112 CA SER A 74 -10.214 -6.404 4.548 1.00 0.00 C ATOM 1113 C SER A 74 -9.972 -7.401 3.415 1.00 0.00 C ATOM 1114 O SER A 74 -10.645 -7.365 2.381 1.00 0.00 O ATOM 1115 CB SER A 74 -11.495 -5.603 4.286 1.00 0.00 C ATOM 1116 OG SER A 74 -11.348 -4.744 3.168 1.00 0.00 O ATOM 0 H SER A 74 -9.175 -4.601 4.258 1.00 0.00 H new ATOM 0 HA SER A 74 -10.337 -6.962 5.476 1.00 0.00 H new ATOM 0 HB2 SER A 74 -12.325 -6.288 4.114 1.00 0.00 H new ATOM 0 HB3 SER A 74 -11.745 -5.014 5.169 1.00 0.00 H new ATOM 0 HG SER A 74 -10.467 -4.884 2.761 1.00 0.00 H new ATOM 1122 N GLY A 75 -9.002 -8.290 3.618 1.00 0.00 N ATOM 1123 CA GLY A 75 -8.678 -9.288 2.614 1.00 0.00 C ATOM 1124 C GLY A 75 -7.307 -9.898 2.835 1.00 0.00 C ATOM 1125 O GLY A 75 -6.412 -9.243 3.375 1.00 0.00 O ATOM 0 H GLY A 75 -8.433 -8.336 4.463 1.00 0.00 H new ATOM 0 HA2 GLY A 75 -9.431 -10.076 2.631 1.00 0.00 H new ATOM 0 HA3 GLY A 75 -8.716 -8.832 1.625 1.00 0.00 H new ATOM 1129 N SER A 76 -7.138 -11.153 2.421 1.00 0.00 N ATOM 1130 CA SER A 76 -5.863 -11.846 2.583 1.00 0.00 C ATOM 1131 C SER A 76 -4.777 -11.197 1.728 1.00 0.00 C ATOM 1132 O SER A 76 -3.792 -10.680 2.255 1.00 0.00 O ATOM 1133 CB SER A 76 -6.006 -13.328 2.221 1.00 0.00 C ATOM 1134 OG SER A 76 -6.073 -14.133 3.386 1.00 0.00 O ATOM 0 H SER A 76 -7.866 -11.708 1.972 1.00 0.00 H new ATOM 0 HA SER A 76 -5.568 -11.768 3.630 1.00 0.00 H new ATOM 0 HB2 SER A 76 -6.905 -13.474 1.622 1.00 0.00 H new ATOM 0 HB3 SER A 76 -5.160 -13.639 1.608 1.00 0.00 H new ATOM 0 HG SER A 76 -6.166 -15.074 3.129 1.00 0.00 H new ATOM 1140 N TYR A 77 -4.962 -11.225 0.410 1.00 0.00 N ATOM 1141 CA TYR A 77 -3.993 -10.635 -0.508 1.00 0.00 C ATOM 1142 C TYR A 77 -4.641 -9.563 -1.381 1.00 0.00 C ATOM 1143 O TYR A 77 -5.857 -9.566 -1.584 1.00 0.00 O ATOM 1144 CB TYR A 77 -3.354 -11.715 -1.387 1.00 0.00 C ATOM 1145 CG TYR A 77 -4.354 -12.584 -2.114 1.00 0.00 C ATOM 1146 CD1 TYR A 77 -4.918 -13.692 -1.496 1.00 0.00 C ATOM 1147 CD2 TYR A 77 -4.732 -12.298 -3.420 1.00 0.00 C ATOM 1148 CE1 TYR A 77 -5.831 -14.488 -2.154 1.00 0.00 C ATOM 1149 CE2 TYR A 77 -5.646 -13.090 -4.086 1.00 0.00 C ATOM 1150 CZ TYR A 77 -6.192 -14.185 -3.450 1.00 0.00 C ATOM 1151 OH TYR A 77 -7.103 -14.976 -4.111 1.00 0.00 O ATOM 0 H TYR A 77 -5.771 -11.649 -0.044 1.00 0.00 H new ATOM 0 HA TYR A 77 -3.214 -10.163 0.091 1.00 0.00 H new ATOM 0 HB2 TYR A 77 -2.704 -11.236 -2.119 1.00 0.00 H new ATOM 0 HB3 TYR A 77 -2.721 -12.348 -0.765 1.00 0.00 H new ATOM 0 HD1 TYR A 77 -4.636 -13.934 -0.482 1.00 0.00 H new ATOM 0 HD2 TYR A 77 -4.304 -11.443 -3.922 1.00 0.00 H new ATOM 0 HE1 TYR A 77 -6.262 -15.345 -1.657 1.00 0.00 H new ATOM 0 HE2 TYR A 77 -5.932 -12.853 -5.100 1.00 0.00 H new ATOM 0 HH TYR A 77 -7.248 -14.624 -5.014 1.00 0.00 H new ATOM 1161 N VAL A 78 -3.819 -8.643 -1.886 1.00 0.00 N ATOM 1162 CA VAL A 78 -4.310 -7.557 -2.732 1.00 0.00 C ATOM 1163 C VAL A 78 -3.258 -7.119 -3.751 1.00 0.00 C ATOM 1164 O VAL A 78 -2.057 -7.180 -3.485 1.00 0.00 O ATOM 1165 CB VAL A 78 -4.722 -6.331 -1.891 1.00 0.00 C ATOM 1166 CG1 VAL A 78 -6.056 -6.574 -1.200 1.00 0.00 C ATOM 1167 CG2 VAL A 78 -3.641 -5.989 -0.874 1.00 0.00 C ATOM 0 H VAL A 78 -2.812 -8.629 -1.724 1.00 0.00 H new ATOM 0 HA VAL A 78 -5.181 -7.946 -3.258 1.00 0.00 H new ATOM 0 HB VAL A 78 -4.839 -5.481 -2.563 1.00 0.00 H new ATOM 0 HG11 VAL A 78 -6.327 -5.697 -0.613 1.00 0.00 H new ATOM 0 HG12 VAL A 78 -6.825 -6.761 -1.949 1.00 0.00 H new ATOM 0 HG13 VAL A 78 -5.973 -7.439 -0.542 1.00 0.00 H new ATOM 0 HG21 VAL A 78 -3.951 -5.122 -0.291 1.00 0.00 H new ATOM 0 HG22 VAL A 78 -3.487 -6.838 -0.208 1.00 0.00 H new ATOM 0 HG23 VAL A 78 -2.710 -5.763 -1.394 1.00 0.00 H new ATOM 1177 N ALA A 79 -3.725 -6.659 -4.914 1.00 0.00 N ATOM 1178 CA ALA A 79 -2.831 -6.190 -5.969 1.00 0.00 C ATOM 1179 C ALA A 79 -2.788 -4.668 -5.978 1.00 0.00 C ATOM 1180 O ALA A 79 -3.777 -4.017 -6.308 1.00 0.00 O ATOM 1181 CB ALA A 79 -3.286 -6.715 -7.322 1.00 0.00 C ATOM 0 H ALA A 79 -4.717 -6.602 -5.147 1.00 0.00 H new ATOM 0 HA ALA A 79 -1.828 -6.568 -5.773 1.00 0.00 H new ATOM 0 HB1 ALA A 79 -2.609 -6.357 -8.098 1.00 0.00 H new ATOM 0 HB2 ALA A 79 -3.280 -7.805 -7.310 1.00 0.00 H new ATOM 0 HB3 ALA A 79 -4.296 -6.360 -7.529 1.00 0.00 H new ATOM 1187 N LEU A 80 -1.645 -4.105 -5.599 1.00 0.00 N ATOM 1188 CA LEU A 80 -1.496 -2.653 -5.547 1.00 0.00 C ATOM 1189 C LEU A 80 -0.652 -2.122 -6.702 1.00 0.00 C ATOM 1190 O LEU A 80 0.461 -2.590 -6.945 1.00 0.00 O ATOM 1191 CB LEU A 80 -0.875 -2.227 -4.210 1.00 0.00 C ATOM 1192 CG LEU A 80 -1.199 -3.126 -3.011 1.00 0.00 C ATOM 1193 CD1 LEU A 80 -0.541 -2.586 -1.749 1.00 0.00 C ATOM 1194 CD2 LEU A 80 -2.706 -3.247 -2.818 1.00 0.00 C ATOM 0 H LEU A 80 -0.813 -4.627 -5.325 1.00 0.00 H new ATOM 0 HA LEU A 80 -2.494 -2.223 -5.639 1.00 0.00 H new ATOM 0 HB2 LEU A 80 0.208 -2.188 -4.329 1.00 0.00 H new ATOM 0 HB3 LEU A 80 -1.208 -1.214 -3.982 1.00 0.00 H new ATOM 0 HG LEU A 80 -0.801 -4.121 -3.211 1.00 0.00 H new ATOM 0 HD11 LEU A 80 -0.781 -3.236 -0.907 1.00 0.00 H new ATOM 0 HD12 LEU A 80 0.540 -2.555 -1.887 1.00 0.00 H new ATOM 0 HD13 LEU A 80 -0.910 -1.580 -1.548 1.00 0.00 H new ATOM 0 HD21 LEU A 80 -2.913 -3.889 -1.962 1.00 0.00 H new ATOM 0 HD22 LEU A 80 -3.131 -2.259 -2.641 1.00 0.00 H new ATOM 0 HD23 LEU A 80 -3.154 -3.680 -3.713 1.00 0.00 H new ATOM 1206 N THR A 81 -1.191 -1.119 -7.393 1.00 0.00 N ATOM 1207 CA THR A 81 -0.500 -0.489 -8.512 1.00 0.00 C ATOM 1208 C THR A 81 0.518 0.525 -7.990 1.00 0.00 C ATOM 1209 O THR A 81 0.142 1.601 -7.505 1.00 0.00 O ATOM 1210 CB THR A 81 -1.508 0.202 -9.434 1.00 0.00 C ATOM 1211 OG1 THR A 81 -2.662 -0.604 -9.606 1.00 0.00 O ATOM 1212 CG2 THR A 81 -0.952 0.506 -10.807 1.00 0.00 C ATOM 0 H THR A 81 -2.110 -0.725 -7.194 1.00 0.00 H new ATOM 0 HA THR A 81 0.024 -1.256 -9.081 1.00 0.00 H new ATOM 0 HB THR A 81 -1.752 1.144 -8.943 1.00 0.00 H new ATOM 0 HG1 THR A 81 -3.296 -0.146 -10.197 1.00 0.00 H new ATOM 0 HG21 THR A 81 -1.717 0.995 -11.409 1.00 0.00 H new ATOM 0 HG22 THR A 81 -0.089 1.165 -10.712 1.00 0.00 H new ATOM 0 HG23 THR A 81 -0.648 -0.423 -11.290 1.00 0.00 H new ATOM 1220 N VAL A 82 1.803 0.165 -8.072 1.00 0.00 N ATOM 1221 CA VAL A 82 2.881 1.027 -7.587 1.00 0.00 C ATOM 1222 C VAL A 82 3.810 1.480 -8.720 1.00 0.00 C ATOM 1223 O VAL A 82 3.837 0.879 -9.791 1.00 0.00 O ATOM 1224 CB VAL A 82 3.697 0.308 -6.485 1.00 0.00 C ATOM 1225 CG1 VAL A 82 4.369 -0.942 -7.035 1.00 0.00 C ATOM 1226 CG2 VAL A 82 4.725 1.242 -5.859 1.00 0.00 C ATOM 0 H VAL A 82 2.120 -0.719 -8.470 1.00 0.00 H new ATOM 0 HA VAL A 82 2.416 1.918 -7.166 1.00 0.00 H new ATOM 0 HB VAL A 82 3.001 0.005 -5.703 1.00 0.00 H new ATOM 0 HG11 VAL A 82 4.936 -1.429 -6.242 1.00 0.00 H new ATOM 0 HG12 VAL A 82 3.610 -1.627 -7.412 1.00 0.00 H new ATOM 0 HG13 VAL A 82 5.043 -0.666 -7.846 1.00 0.00 H new ATOM 0 HG21 VAL A 82 5.281 0.707 -5.089 1.00 0.00 H new ATOM 0 HG22 VAL A 82 5.414 1.592 -6.628 1.00 0.00 H new ATOM 0 HG23 VAL A 82 4.216 2.096 -5.412 1.00 0.00 H new ATOM 1236 N GLN A 83 4.566 2.554 -8.475 1.00 0.00 N ATOM 1237 CA GLN A 83 5.487 3.094 -9.474 1.00 0.00 C ATOM 1238 C GLN A 83 6.804 3.526 -8.829 1.00 0.00 C ATOM 1239 O GLN A 83 6.839 3.904 -7.656 1.00 0.00 O ATOM 1240 CB GLN A 83 4.846 4.283 -10.195 1.00 0.00 C ATOM 1241 CG GLN A 83 5.594 4.715 -11.448 1.00 0.00 C ATOM 1242 CD GLN A 83 5.013 5.969 -12.073 1.00 0.00 C ATOM 1243 OE1 GLN A 83 4.513 5.940 -13.197 1.00 0.00 O ATOM 1244 NE2 GLN A 83 5.078 7.080 -11.347 1.00 0.00 N ATOM 0 H GLN A 83 4.557 3.065 -7.593 1.00 0.00 H new ATOM 0 HA GLN A 83 5.700 2.307 -10.198 1.00 0.00 H new ATOM 0 HB2 GLN A 83 3.822 4.024 -10.465 1.00 0.00 H new ATOM 0 HB3 GLN A 83 4.790 5.127 -9.507 1.00 0.00 H new ATOM 0 HG2 GLN A 83 6.641 4.889 -11.199 1.00 0.00 H new ATOM 0 HG3 GLN A 83 5.570 3.906 -12.178 1.00 0.00 H new ATOM 0 HE21 GLN A 83 5.501 7.059 -10.419 1.00 0.00 H new ATOM 0 HE22 GLN A 83 4.705 7.954 -11.717 1.00 0.00 H new ATOM 1253 N GLY A 84 7.885 3.472 -9.605 1.00 0.00 N ATOM 1254 CA GLY A 84 9.186 3.864 -9.093 1.00 0.00 C ATOM 1255 C GLY A 84 10.296 3.687 -10.113 1.00 0.00 C ATOM 1256 O GLY A 84 10.077 3.121 -11.186 1.00 0.00 O ATOM 0 H GLY A 84 7.882 3.164 -10.577 1.00 0.00 H new ATOM 0 HA2 GLY A 84 9.149 4.907 -8.780 1.00 0.00 H new ATOM 0 HA3 GLY A 84 9.416 3.273 -8.206 1.00 0.00 H new ATOM 1379 N LYS B 93 -1.813 11.404 6.265 1.00 0.00 N ATOM 1380 CA LYS B 93 -2.049 10.347 5.287 1.00 0.00 C ATOM 1381 C LYS B 93 -0.943 9.290 5.337 1.00 0.00 C ATOM 1382 O LYS B 93 -0.394 8.898 4.306 1.00 0.00 O ATOM 1383 CB LYS B 93 -2.156 10.943 3.877 1.00 0.00 C ATOM 1384 CG LYS B 93 -1.033 11.910 3.527 1.00 0.00 C ATOM 1385 CD LYS B 93 -1.367 13.334 3.946 1.00 0.00 C ATOM 1386 CE LYS B 93 -0.120 14.200 4.033 1.00 0.00 C ATOM 1387 NZ LYS B 93 0.473 14.463 2.692 1.00 0.00 N ATOM 0 HA LYS B 93 -2.991 9.859 5.537 1.00 0.00 H new ATOM 0 HB2 LYS B 93 -2.162 10.131 3.150 1.00 0.00 H new ATOM 0 HB3 LYS B 93 -3.110 11.461 3.784 1.00 0.00 H new ATOM 0 HG2 LYS B 93 -0.113 11.592 4.018 1.00 0.00 H new ATOM 0 HG3 LYS B 93 -0.848 11.880 2.453 1.00 0.00 H new ATOM 0 HD2 LYS B 93 -2.064 13.770 3.231 1.00 0.00 H new ATOM 0 HD3 LYS B 93 -1.869 13.321 4.913 1.00 0.00 H new ATOM 0 HE2 LYS B 93 -0.369 15.147 4.511 1.00 0.00 H new ATOM 0 HE3 LYS B 93 0.619 13.709 4.666 1.00 0.00 H new ATOM 0 HZ1 LYS B 93 0.753 15.462 2.626 1.00 0.00 H new ATOM 0 HZ2 LYS B 93 1.309 13.860 2.558 1.00 0.00 H new ATOM 0 HZ3 LYS B 93 -0.229 14.251 1.954 1.00 0.00 H new ATOM 1401 N VAL B 94 -0.624 8.829 6.545 1.00 0.00 N ATOM 1402 CA VAL B 94 0.408 7.812 6.729 1.00 0.00 C ATOM 1403 C VAL B 94 -0.219 6.448 7.015 1.00 0.00 C ATOM 1404 O VAL B 94 -1.182 6.345 7.778 1.00 0.00 O ATOM 1405 CB VAL B 94 1.382 8.179 7.872 1.00 0.00 C ATOM 1406 CG1 VAL B 94 2.157 9.445 7.530 1.00 0.00 C ATOM 1407 CG2 VAL B 94 0.640 8.339 9.194 1.00 0.00 C ATOM 0 H VAL B 94 -1.065 9.143 7.409 1.00 0.00 H new ATOM 0 HA VAL B 94 0.974 7.764 5.799 1.00 0.00 H new ATOM 0 HB VAL B 94 2.094 7.361 7.985 1.00 0.00 H new ATOM 0 HG11 VAL B 94 2.837 9.687 8.347 1.00 0.00 H new ATOM 0 HG12 VAL B 94 2.729 9.286 6.616 1.00 0.00 H new ATOM 0 HG13 VAL B 94 1.460 10.270 7.382 1.00 0.00 H new ATOM 0 HG21 VAL B 94 1.349 8.597 9.980 1.00 0.00 H new ATOM 0 HG22 VAL B 94 -0.103 9.131 9.101 1.00 0.00 H new ATOM 0 HG23 VAL B 94 0.142 7.403 9.447 1.00 0.00 H new ATOM 1417 N THR B 95 0.324 5.405 6.390 1.00 0.00 N ATOM 1418 CA THR B 95 -0.190 4.050 6.569 1.00 0.00 C ATOM 1419 C THR B 95 0.949 3.064 6.816 1.00 0.00 C ATOM 1420 O THR B 95 1.650 2.663 5.885 1.00 0.00 O ATOM 1421 CB THR B 95 -1.001 3.614 5.343 1.00 0.00 C ATOM 1422 OG1 THR B 95 -1.646 4.725 4.740 1.00 0.00 O ATOM 1423 CG2 THR B 95 -2.066 2.587 5.663 1.00 0.00 C ATOM 0 H THR B 95 1.120 5.473 5.755 1.00 0.00 H new ATOM 0 HA THR B 95 -0.843 4.053 7.442 1.00 0.00 H new ATOM 0 HB THR B 95 -0.274 3.165 4.666 1.00 0.00 H new ATOM 0 HG1 THR B 95 -2.079 5.267 5.432 1.00 0.00 H new ATOM 0 HG21 THR B 95 -2.602 2.323 4.752 1.00 0.00 H new ATOM 0 HG22 THR B 95 -1.598 1.695 6.080 1.00 0.00 H new ATOM 0 HG23 THR B 95 -2.766 3.002 6.388 1.00 0.00 H new ATOM 1431 N ASP B 96 1.126 2.680 8.079 1.00 0.00 N ATOM 1432 CA ASP B 96 2.178 1.741 8.457 1.00 0.00 C ATOM 1433 C ASP B 96 1.579 0.394 8.858 1.00 0.00 C ATOM 1434 O ASP B 96 0.545 0.340 9.528 1.00 0.00 O ATOM 1435 CB ASP B 96 3.014 2.309 9.612 1.00 0.00 C ATOM 1436 CG ASP B 96 3.385 3.772 9.417 1.00 0.00 C ATOM 1437 OD1 ASP B 96 3.657 4.173 8.266 1.00 0.00 O ATOM 1438 OD2 ASP B 96 3.403 4.515 10.421 1.00 0.00 O ATOM 0 H ASP B 96 0.553 3.006 8.858 1.00 0.00 H new ATOM 0 HA ASP B 96 2.826 1.591 7.594 1.00 0.00 H new ATOM 0 HB2 ASP B 96 2.457 2.203 10.543 1.00 0.00 H new ATOM 0 HB3 ASP B 96 3.925 1.720 9.717 1.00 0.00 H new ATOM 1443 N LEU B 97 2.230 -0.692 8.441 1.00 0.00 N ATOM 1444 CA LEU B 97 1.757 -2.040 8.753 1.00 0.00 C ATOM 1445 C LEU B 97 2.925 -2.971 9.079 1.00 0.00 C ATOM 1446 O LEU B 97 3.186 -3.187 10.281 1.00 0.00 O ATOM 1447 CB LEU B 97 0.941 -2.605 7.583 1.00 0.00 C ATOM 1448 CG LEU B 97 -0.503 -2.102 7.498 1.00 0.00 C ATOM 1449 CD1 LEU B 97 -0.593 -0.879 6.596 1.00 0.00 C ATOM 1450 CD2 LEU B 97 -1.427 -3.204 7.002 1.00 0.00 C ATOM 1451 OXT LEU B 97 3.570 -3.475 8.133 1.00 0.00 O ATOM 0 H LEU B 97 3.086 -0.664 7.887 1.00 0.00 H new ATOM 0 HA LEU B 97 1.116 -1.976 9.633 1.00 0.00 H new ATOM 0 HB2 LEU B 97 1.451 -2.359 6.652 1.00 0.00 H new ATOM 0 HB3 LEU B 97 0.927 -3.692 7.661 1.00 0.00 H new ATOM 0 HG LEU B 97 -0.823 -1.813 8.499 1.00 0.00 H new ATOM 0 HD11 LEU B 97 -1.627 -0.537 6.549 1.00 0.00 H new ATOM 0 HD12 LEU B 97 0.034 -0.083 6.998 1.00 0.00 H new ATOM 0 HD13 LEU B 97 -0.251 -1.140 5.594 1.00 0.00 H new ATOM 0 HD21 LEU B 97 -2.448 -2.826 6.949 1.00 0.00 H new ATOM 0 HD22 LEU B 97 -1.108 -3.528 6.011 1.00 0.00 H new ATOM 0 HD23 LEU B 97 -1.388 -4.049 7.690 1.00 0.00 H new