USER MOD reduce.3.24.130724 H: found=0, std=0, add=517, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 515 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : B 50 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : B 53 ASN : amide:sc= -0.0784 K(o=-0.078,f=-0.6) USER MOD Single : B 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 61 TYR OH : rot 30:sc= 0 USER MOD Single : B 65 SER OG : rot 180:sc= 0 USER MOD Single : B 67 SER OG : rot 180:sc=-0.00499 USER MOD Single : B 70 SER OG : rot 180:sc= 0 USER MOD Single : B 71 HIS : no HD1:sc= -0.713 X(o=-0.71,f=-1.1) USER MOD Single : B 73 LYS NZ :NH3+ -159:sc= 1.95 (180deg=1.34) USER MOD Single : B 74 SER OG : rot 160:sc= 0.13 USER MOD Single : B 77 MET CE :methyl 177:sc= -0.522 (180deg=-0.537) USER MOD Single : B 78 SER OG : rot 180:sc= 0 USER MOD Single : B 84 GLN : amide:sc= -0.0292 K(o=-0.029,f=-2.4!) USER MOD Single : B 89 SER OG : rot 180:sc= 0 USER MOD Single : B 92 ASN : amide:sc= 0.406 K(o=0.41,f=-11!) USER MOD Single : B 93 LYS NZ :NH3+ 168:sc=-0.00862 (180deg=-0.159) USER MOD Single : B 94 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0395) USER MOD Single : B 97 LYS NZ :NH3+ -109:sc= 1.68 (180deg=-0.024) USER MOD Single : B 102 GLN : amide:sc= -1.82! C(o=-1.8!,f=-2!) USER MOD Single : B 103 SER OG : rot 74:sc= 0.402 USER MOD Single : B 107 THR OG1 : rot 87:sc= 0.114 USER MOD Single : B 110 ASN :FLIP amide:sc= -0.0628 F(o=-1.2,f=-0.063) USER MOD Single : B 112 HIS : no HD1:sc= -1.75! C(o=-1.7!,f=-1.9!) USER MOD ----------------------------------------------------------------- ATOM 71 N PRO B 48 -4.769 1.520 13.722 1.00 0.00 N ATOM 72 CA PRO B 48 -4.492 2.518 14.742 1.00 0.00 C ATOM 73 C PRO B 48 -5.519 3.648 14.709 1.00 0.00 C ATOM 74 O PRO B 48 -5.542 4.485 15.609 1.00 0.00 O ATOM 75 CB PRO B 48 -3.087 3.029 14.429 1.00 0.00 C ATOM 76 CG PRO B 48 -2.977 2.852 12.917 1.00 0.00 C ATOM 77 CD PRO B 48 -3.797 1.594 12.646 1.00 0.00 C ATOM 0 HA PRO B 48 -4.554 2.098 15.746 1.00 0.00 H new ATOM 0 HB2 PRO B 48 -2.964 4.072 14.722 1.00 0.00 H new ATOM 0 HB3 PRO B 48 -2.324 2.457 14.957 1.00 0.00 H new ATOM 0 HG2 PRO B 48 -3.375 3.714 12.382 1.00 0.00 H new ATOM 0 HG3 PRO B 48 -1.941 2.732 12.601 1.00 0.00 H new ATOM 0 HD2 PRO B 48 -4.290 1.650 11.676 1.00 0.00 H new ATOM 0 HD3 PRO B 48 -3.162 0.708 12.630 1.00 0.00 H new ATOM 85 N VAL B 49 -6.366 3.678 13.678 1.00 0.00 N ATOM 86 CA VAL B 49 -7.411 4.683 13.542 1.00 0.00 C ATOM 87 C VAL B 49 -8.405 4.585 14.695 1.00 0.00 C ATOM 88 O VAL B 49 -8.685 5.584 15.356 1.00 0.00 O ATOM 89 CB VAL B 49 -8.142 4.496 12.208 1.00 0.00 C ATOM 90 CG1 VAL B 49 -9.221 5.564 12.045 1.00 0.00 C ATOM 91 CG2 VAL B 49 -7.159 4.596 11.041 1.00 0.00 C ATOM 0 H VAL B 49 -6.343 3.002 12.914 1.00 0.00 H new ATOM 0 HA VAL B 49 -6.948 5.670 13.566 1.00 0.00 H new ATOM 0 HB VAL B 49 -8.602 3.508 12.207 1.00 0.00 H new ATOM 0 HG11 VAL B 49 -9.734 5.421 11.094 1.00 0.00 H new ATOM 0 HG12 VAL B 49 -9.940 5.482 12.860 1.00 0.00 H new ATOM 0 HG13 VAL B 49 -8.761 6.552 12.064 1.00 0.00 H new ATOM 0 HG21 VAL B 49 -7.695 4.461 10.101 1.00 0.00 H new ATOM 0 HG22 VAL B 49 -6.683 5.576 11.049 1.00 0.00 H new ATOM 0 HG23 VAL B 49 -6.398 3.822 11.139 1.00 0.00 H new ATOM 101 N MET B 50 -8.940 3.385 14.942 1.00 0.00 N ATOM 102 CA MET B 50 -9.967 3.205 15.956 1.00 0.00 C ATOM 103 C MET B 50 -9.407 3.352 17.366 1.00 0.00 C ATOM 104 O MET B 50 -10.024 4.019 18.194 1.00 0.00 O ATOM 105 CB MET B 50 -10.648 1.847 15.772 1.00 0.00 C ATOM 106 CG MET B 50 -11.335 1.802 14.407 1.00 0.00 C ATOM 107 SD MET B 50 -12.519 3.142 14.120 1.00 0.00 S ATOM 108 CE MET B 50 -13.964 2.484 14.990 1.00 0.00 C ATOM 0 H MET B 50 -8.676 2.530 14.452 1.00 0.00 H new ATOM 0 HA MET B 50 -10.709 3.993 15.829 1.00 0.00 H new ATOM 0 HB2 MET B 50 -9.912 1.046 15.847 1.00 0.00 H new ATOM 0 HB3 MET B 50 -11.379 1.684 16.564 1.00 0.00 H new ATOM 0 HG2 MET B 50 -10.572 1.835 13.629 1.00 0.00 H new ATOM 0 HG3 MET B 50 -11.853 0.848 14.306 1.00 0.00 H new ATOM 0 HE1 MET B 50 -14.790 3.191 14.911 1.00 0.00 H new ATOM 0 HE2 MET B 50 -14.256 1.534 14.543 1.00 0.00 H new ATOM 0 HE3 MET B 50 -13.717 2.330 16.041 1.00 0.00 H new ATOM 118 N ILE B 51 -8.253 2.746 17.667 1.00 0.00 N ATOM 119 CA ILE B 51 -7.693 2.884 19.004 1.00 0.00 C ATOM 120 C ILE B 51 -7.439 4.354 19.322 1.00 0.00 C ATOM 121 O ILE B 51 -7.657 4.778 20.453 1.00 0.00 O ATOM 122 CB ILE B 51 -6.427 2.037 19.191 1.00 0.00 C ATOM 123 CG1 ILE B 51 -5.494 2.087 17.981 1.00 0.00 C ATOM 124 CG2 ILE B 51 -6.850 0.597 19.495 1.00 0.00 C ATOM 125 CD1 ILE B 51 -4.172 1.375 18.283 1.00 0.00 C ATOM 0 H ILE B 51 -7.708 2.174 17.022 1.00 0.00 H new ATOM 0 HA ILE B 51 -8.426 2.501 19.714 1.00 0.00 H new ATOM 0 HB ILE B 51 -5.856 2.451 20.022 1.00 0.00 H new ATOM 0 HG12 ILE B 51 -5.977 1.618 17.124 1.00 0.00 H new ATOM 0 HG13 ILE B 51 -5.300 3.124 17.709 1.00 0.00 H new ATOM 0 HG21 ILE B 51 -5.963 -0.022 19.631 1.00 0.00 H new ATOM 0 HG22 ILE B 51 -7.449 0.578 20.405 1.00 0.00 H new ATOM 0 HG23 ILE B 51 -7.440 0.208 18.665 1.00 0.00 H new ATOM 0 HD11 ILE B 51 -3.524 1.423 17.408 1.00 0.00 H new ATOM 0 HD12 ILE B 51 -3.681 1.862 19.125 1.00 0.00 H new ATOM 0 HD13 ILE B 51 -4.369 0.332 18.531 1.00 0.00 H new ATOM 137 N LEU B 52 -6.983 5.141 18.342 1.00 0.00 N ATOM 138 CA LEU B 52 -6.812 6.570 18.544 1.00 0.00 C ATOM 139 C LEU B 52 -8.173 7.191 18.864 1.00 0.00 C ATOM 140 O LEU B 52 -8.341 7.829 19.901 1.00 0.00 O ATOM 141 CB LEU B 52 -6.182 7.184 17.287 1.00 0.00 C ATOM 142 CG LEU B 52 -5.626 8.601 17.491 1.00 0.00 C ATOM 143 CD1 LEU B 52 -5.004 9.065 16.178 1.00 0.00 C ATOM 144 CD2 LEU B 52 -6.695 9.619 17.878 1.00 0.00 C ATOM 0 H LEU B 52 -6.730 4.810 17.411 1.00 0.00 H new ATOM 0 HA LEU B 52 -6.144 6.768 19.382 1.00 0.00 H new ATOM 0 HB2 LEU B 52 -5.376 6.535 16.944 1.00 0.00 H new ATOM 0 HB3 LEU B 52 -6.930 7.210 16.494 1.00 0.00 H new ATOM 0 HG LEU B 52 -4.905 8.547 18.306 1.00 0.00 H new ATOM 0 HD11 LEU B 52 -4.602 10.071 16.301 1.00 0.00 H new ATOM 0 HD12 LEU B 52 -4.200 8.385 15.896 1.00 0.00 H new ATOM 0 HD13 LEU B 52 -5.765 9.071 15.397 1.00 0.00 H new ATOM 0 HD21 LEU B 52 -6.235 10.599 18.007 1.00 0.00 H new ATOM 0 HD22 LEU B 52 -7.448 9.672 17.092 1.00 0.00 H new ATOM 0 HD23 LEU B 52 -7.167 9.314 18.812 1.00 0.00 H new ATOM 156 N ASN B 53 -9.141 6.997 17.965 1.00 0.00 N ATOM 157 CA ASN B 53 -10.475 7.568 18.073 1.00 0.00 C ATOM 158 C ASN B 53 -11.267 7.018 19.267 1.00 0.00 C ATOM 159 O ASN B 53 -12.407 7.426 19.484 1.00 0.00 O ATOM 160 CB ASN B 53 -11.211 7.326 16.752 1.00 0.00 C ATOM 161 CG ASN B 53 -12.449 8.204 16.616 1.00 0.00 C ATOM 162 OD1 ASN B 53 -12.432 9.379 16.973 1.00 0.00 O ATOM 163 ND2 ASN B 53 -13.535 7.639 16.095 1.00 0.00 N ATOM 0 H ASN B 53 -9.012 6.428 17.129 1.00 0.00 H new ATOM 0 HA ASN B 53 -10.381 8.638 18.260 1.00 0.00 H new ATOM 0 HB2 ASN B 53 -10.535 7.522 15.920 1.00 0.00 H new ATOM 0 HB3 ASN B 53 -11.502 6.278 16.686 1.00 0.00 H new ATOM 0 HD21 ASN B 53 -14.389 8.185 15.981 1.00 0.00 H new ATOM 0 HD22 ASN B 53 -13.513 6.660 15.809 1.00 0.00 H new ATOM 170 N GLU B 54 -10.685 6.100 20.045 1.00 0.00 N ATOM 171 CA GLU B 54 -11.318 5.570 21.248 1.00 0.00 C ATOM 172 C GLU B 54 -10.504 5.894 22.502 1.00 0.00 C ATOM 173 O GLU B 54 -10.985 5.677 23.614 1.00 0.00 O ATOM 174 CB GLU B 54 -11.506 4.057 21.110 1.00 0.00 C ATOM 175 CG GLU B 54 -12.569 3.727 20.061 1.00 0.00 C ATOM 176 CD GLU B 54 -12.678 2.217 19.829 1.00 0.00 C ATOM 177 OE1 GLU B 54 -12.384 1.453 20.776 1.00 0.00 O ATOM 178 OE2 GLU B 54 -13.056 1.838 18.699 1.00 0.00 O ATOM 0 H GLU B 54 -9.763 5.706 19.856 1.00 0.00 H new ATOM 0 HA GLU B 54 -12.292 6.047 21.358 1.00 0.00 H new ATOM 0 HB2 GLU B 54 -10.560 3.594 20.831 1.00 0.00 H new ATOM 0 HB3 GLU B 54 -11.796 3.634 22.072 1.00 0.00 H new ATOM 0 HG2 GLU B 54 -13.534 4.117 20.384 1.00 0.00 H new ATOM 0 HG3 GLU B 54 -12.322 4.224 19.123 1.00 0.00 H new ATOM 185 N LEU B 55 -9.280 6.410 22.340 1.00 0.00 N ATOM 186 CA LEU B 55 -8.441 6.801 23.464 1.00 0.00 C ATOM 187 C LEU B 55 -8.454 8.319 23.630 1.00 0.00 C ATOM 188 O LEU B 55 -8.548 8.822 24.749 1.00 0.00 O ATOM 189 CB LEU B 55 -7.019 6.291 23.208 1.00 0.00 C ATOM 190 CG LEU B 55 -6.272 5.900 24.483 1.00 0.00 C ATOM 191 CD1 LEU B 55 -5.158 4.929 24.094 1.00 0.00 C ATOM 192 CD2 LEU B 55 -5.664 7.118 25.176 1.00 0.00 C ATOM 0 H LEU B 55 -8.851 6.565 21.428 1.00 0.00 H new ATOM 0 HA LEU B 55 -8.823 6.365 24.387 1.00 0.00 H new ATOM 0 HB2 LEU B 55 -7.065 5.428 22.544 1.00 0.00 H new ATOM 0 HB3 LEU B 55 -6.453 7.063 22.687 1.00 0.00 H new ATOM 0 HG LEU B 55 -6.973 5.441 25.180 1.00 0.00 H new ATOM 0 HD11 LEU B 55 -4.606 4.632 24.986 1.00 0.00 H new ATOM 0 HD12 LEU B 55 -5.592 4.046 23.625 1.00 0.00 H new ATOM 0 HD13 LEU B 55 -4.480 5.415 23.393 1.00 0.00 H new ATOM 0 HD21 LEU B 55 -5.141 6.800 26.078 1.00 0.00 H new ATOM 0 HD22 LEU B 55 -4.960 7.607 24.502 1.00 0.00 H new ATOM 0 HD23 LEU B 55 -6.456 7.818 25.443 1.00 0.00 H new ATOM 204 N ARG B 56 -8.363 9.047 22.512 1.00 0.00 N ATOM 205 CA ARG B 56 -8.381 10.502 22.506 1.00 0.00 C ATOM 206 C ARG B 56 -9.025 10.988 21.206 1.00 0.00 C ATOM 207 O ARG B 56 -8.324 11.383 20.276 1.00 0.00 O ATOM 208 CB ARG B 56 -6.948 11.021 22.689 1.00 0.00 C ATOM 209 CG ARG B 56 -6.862 12.494 23.111 1.00 0.00 C ATOM 210 CD ARG B 56 -7.233 13.462 21.987 1.00 0.00 C ATOM 211 NE ARG B 56 -6.928 14.850 22.359 1.00 0.00 N ATOM 212 CZ ARG B 56 -7.816 15.847 22.420 1.00 0.00 C ATOM 213 NH1 ARG B 56 -9.103 15.646 22.145 1.00 0.00 N ATOM 214 NH2 ARG B 56 -7.418 17.071 22.760 1.00 0.00 N ATOM 0 H ARG B 56 -8.274 8.635 21.583 1.00 0.00 H new ATOM 0 HA ARG B 56 -8.977 10.893 23.331 1.00 0.00 H new ATOM 0 HB2 ARG B 56 -6.445 10.410 23.439 1.00 0.00 H new ATOM 0 HB3 ARG B 56 -6.404 10.890 21.754 1.00 0.00 H new ATOM 0 HG2 ARG B 56 -7.524 12.662 23.960 1.00 0.00 H new ATOM 0 HG3 ARG B 56 -5.849 12.710 23.449 1.00 0.00 H new ATOM 0 HD2 ARG B 56 -6.688 13.197 21.081 1.00 0.00 H new ATOM 0 HD3 ARG B 56 -8.295 13.369 21.759 1.00 0.00 H new ATOM 0 HE ARG B 56 -5.959 15.071 22.590 1.00 0.00 H new ATOM 0 HH11 ARG B 56 -9.429 14.716 21.881 1.00 0.00 H new ATOM 0 HH12 ARG B 56 -9.763 16.422 22.198 1.00 0.00 H new ATOM 0 HH21 ARG B 56 -6.436 17.247 22.974 1.00 0.00 H new ATOM 0 HH22 ARG B 56 -8.095 17.833 22.807 1.00 0.00 H new ATOM 228 N PRO B 57 -10.362 10.964 21.128 1.00 0.00 N ATOM 229 CA PRO B 57 -11.117 11.459 19.989 1.00 0.00 C ATOM 230 C PRO B 57 -11.125 12.986 20.001 1.00 0.00 C ATOM 231 O PRO B 57 -10.506 13.600 20.870 1.00 0.00 O ATOM 232 CB PRO B 57 -12.524 10.900 20.187 1.00 0.00 C ATOM 233 CG PRO B 57 -12.652 10.867 21.707 1.00 0.00 C ATOM 234 CD PRO B 57 -11.253 10.451 22.152 1.00 0.00 C ATOM 0 HA PRO B 57 -10.694 11.154 19.032 1.00 0.00 H new ATOM 0 HB2 PRO B 57 -13.282 11.536 19.729 1.00 0.00 H new ATOM 0 HB3 PRO B 57 -12.633 9.908 19.748 1.00 0.00 H new ATOM 0 HG2 PRO B 57 -12.933 11.840 22.111 1.00 0.00 H new ATOM 0 HG3 PRO B 57 -13.410 10.155 22.034 1.00 0.00 H new ATOM 0 HD2 PRO B 57 -11.010 10.867 23.130 1.00 0.00 H new ATOM 0 HD3 PRO B 57 -11.173 9.367 22.238 1.00 0.00 H new ATOM 242 N GLY B 58 -11.819 13.604 19.043 1.00 0.00 N ATOM 243 CA GLY B 58 -11.895 15.057 18.990 1.00 0.00 C ATOM 244 C GLY B 58 -10.995 15.638 17.907 1.00 0.00 C ATOM 245 O GLY B 58 -10.528 16.768 18.036 1.00 0.00 O ATOM 0 H GLY B 58 -12.330 13.123 18.303 1.00 0.00 H new ATOM 0 HA2 GLY B 58 -12.926 15.359 18.805 1.00 0.00 H new ATOM 0 HA3 GLY B 58 -11.610 15.470 19.958 1.00 0.00 H new ATOM 249 N LEU B 59 -10.755 14.872 16.844 1.00 0.00 N ATOM 250 CA LEU B 59 -9.827 15.229 15.794 1.00 0.00 C ATOM 251 C LEU B 59 -10.570 15.418 14.482 1.00 0.00 C ATOM 252 O LEU B 59 -11.801 15.416 14.438 1.00 0.00 O ATOM 253 CB LEU B 59 -8.758 14.142 15.670 1.00 0.00 C ATOM 254 CG LEU B 59 -9.302 12.718 15.790 1.00 0.00 C ATOM 255 CD1 LEU B 59 -10.358 12.411 14.733 1.00 0.00 C ATOM 256 CD2 LEU B 59 -8.118 11.781 15.581 1.00 0.00 C ATOM 0 H LEU B 59 -11.212 13.973 16.694 1.00 0.00 H new ATOM 0 HA LEU B 59 -9.338 16.172 16.041 1.00 0.00 H new ATOM 0 HB2 LEU B 59 -8.256 14.248 14.708 1.00 0.00 H new ATOM 0 HB3 LEU B 59 -8.004 14.298 16.442 1.00 0.00 H new ATOM 0 HG LEU B 59 -9.774 12.594 16.765 1.00 0.00 H new ATOM 0 HD11 LEU B 59 -10.713 11.388 14.860 1.00 0.00 H new ATOM 0 HD12 LEU B 59 -11.194 13.102 14.842 1.00 0.00 H new ATOM 0 HD13 LEU B 59 -9.922 12.523 13.740 1.00 0.00 H new ATOM 0 HD21 LEU B 59 -8.454 10.747 15.657 1.00 0.00 H new ATOM 0 HD22 LEU B 59 -7.689 11.951 14.593 1.00 0.00 H new ATOM 0 HD23 LEU B 59 -7.363 11.974 16.343 1.00 0.00 H new ATOM 268 N LYS B 60 -9.798 15.581 13.411 1.00 0.00 N ATOM 269 CA LYS B 60 -10.328 15.675 12.070 1.00 0.00 C ATOM 270 C LYS B 60 -9.278 15.126 11.110 1.00 0.00 C ATOM 271 O LYS B 60 -8.087 15.202 11.406 1.00 0.00 O ATOM 272 CB LYS B 60 -10.635 17.152 11.814 1.00 0.00 C ATOM 273 CG LYS B 60 -9.331 17.916 11.569 1.00 0.00 C ATOM 274 CD LYS B 60 -9.515 19.415 11.787 1.00 0.00 C ATOM 275 CE LYS B 60 -9.890 19.598 13.252 1.00 0.00 C ATOM 276 NZ LYS B 60 -10.034 21.025 13.602 1.00 0.00 N ATOM 0 H LYS B 60 -8.782 15.651 13.458 1.00 0.00 H new ATOM 0 HA LYS B 60 -11.242 15.097 11.930 1.00 0.00 H new ATOM 0 HB2 LYS B 60 -11.294 17.252 10.951 1.00 0.00 H new ATOM 0 HB3 LYS B 60 -11.162 17.577 12.668 1.00 0.00 H new ATOM 0 HG2 LYS B 60 -8.557 17.542 12.239 1.00 0.00 H new ATOM 0 HG3 LYS B 60 -8.987 17.734 10.551 1.00 0.00 H new ATOM 0 HD2 LYS B 60 -8.599 19.956 11.551 1.00 0.00 H new ATOM 0 HD3 LYS B 60 -10.295 19.809 11.135 1.00 0.00 H new ATOM 0 HE2 LYS B 60 -10.825 19.076 13.457 1.00 0.00 H new ATOM 0 HE3 LYS B 60 -9.127 19.143 13.883 1.00 0.00 H new ATOM 0 HZ1 LYS B 60 -10.290 21.112 14.606 1.00 0.00 H new ATOM 0 HZ2 LYS B 60 -9.134 21.517 13.430 1.00 0.00 H new ATOM 0 HZ3 LYS B 60 -10.780 21.452 13.017 1.00 0.00 H new ATOM 290 N TYR B 61 -9.697 14.580 9.971 1.00 0.00 N ATOM 291 CA TYR B 61 -8.769 14.031 8.994 1.00 0.00 C ATOM 292 C TYR B 61 -8.937 14.739 7.661 1.00 0.00 C ATOM 293 O TYR B 61 -9.980 15.323 7.374 1.00 0.00 O ATOM 294 CB TYR B 61 -9.018 12.531 8.826 1.00 0.00 C ATOM 295 CG TYR B 61 -8.424 11.669 9.917 1.00 0.00 C ATOM 296 CD1 TYR B 61 -9.000 11.644 11.194 1.00 0.00 C ATOM 297 CD2 TYR B 61 -7.286 10.892 9.645 1.00 0.00 C ATOM 298 CE1 TYR B 61 -8.442 10.842 12.201 1.00 0.00 C ATOM 299 CE2 TYR B 61 -6.742 10.060 10.633 1.00 0.00 C ATOM 300 CZ TYR B 61 -7.322 10.033 11.918 1.00 0.00 C ATOM 301 OH TYR B 61 -6.802 9.231 12.888 1.00 0.00 O ATOM 0 H TYR B 61 -10.679 14.507 9.704 1.00 0.00 H new ATOM 0 HA TYR B 61 -7.749 14.184 9.348 1.00 0.00 H new ATOM 0 HB2 TYR B 61 -10.093 12.356 8.788 1.00 0.00 H new ATOM 0 HB3 TYR B 61 -8.609 12.213 7.867 1.00 0.00 H new ATOM 0 HD1 TYR B 61 -9.874 12.243 11.403 1.00 0.00 H new ATOM 0 HD2 TYR B 61 -6.827 10.936 8.668 1.00 0.00 H new ATOM 0 HE1 TYR B 61 -8.870 10.844 13.193 1.00 0.00 H new ATOM 0 HE2 TYR B 61 -5.884 9.443 10.411 1.00 0.00 H new ATOM 0 HH TYR B 61 -7.515 8.956 13.502 1.00 0.00 H new ATOM 311 N ASP B 62 -7.884 14.673 6.848 1.00 0.00 N ATOM 312 CA ASP B 62 -7.890 15.181 5.491 1.00 0.00 C ATOM 313 C ASP B 62 -7.357 14.113 4.543 1.00 0.00 C ATOM 314 O ASP B 62 -6.626 13.216 4.959 1.00 0.00 O ATOM 315 CB ASP B 62 -7.040 16.451 5.411 1.00 0.00 C ATOM 316 CG ASP B 62 -7.633 17.579 6.251 1.00 0.00 C ATOM 317 OD1 ASP B 62 -8.590 18.218 5.759 1.00 0.00 O ATOM 318 OD2 ASP B 62 -7.127 17.793 7.375 1.00 0.00 O ATOM 0 H ASP B 62 -6.994 14.258 7.124 1.00 0.00 H new ATOM 0 HA ASP B 62 -8.910 15.429 5.197 1.00 0.00 H new ATOM 0 HB2 ASP B 62 -6.028 16.234 5.754 1.00 0.00 H new ATOM 0 HB3 ASP B 62 -6.962 16.772 4.372 1.00 0.00 H new ATOM 323 N PHE B 63 -7.722 14.208 3.265 1.00 0.00 N ATOM 324 CA PHE B 63 -7.222 13.321 2.229 1.00 0.00 C ATOM 325 C PHE B 63 -6.443 14.165 1.237 1.00 0.00 C ATOM 326 O PHE B 63 -6.948 15.164 0.722 1.00 0.00 O ATOM 327 CB PHE B 63 -8.372 12.589 1.547 1.00 0.00 C ATOM 328 CG PHE B 63 -7.978 11.953 0.232 1.00 0.00 C ATOM 329 CD1 PHE B 63 -8.082 12.692 -0.957 1.00 0.00 C ATOM 330 CD2 PHE B 63 -7.507 10.634 0.193 1.00 0.00 C ATOM 331 CE1 PHE B 63 -7.704 12.119 -2.179 1.00 0.00 C ATOM 332 CE2 PHE B 63 -7.136 10.056 -1.031 1.00 0.00 C ATOM 333 CZ PHE B 63 -7.236 10.800 -2.216 1.00 0.00 C ATOM 0 H PHE B 63 -8.378 14.910 2.922 1.00 0.00 H new ATOM 0 HA PHE B 63 -6.572 12.559 2.660 1.00 0.00 H new ATOM 0 HB2 PHE B 63 -8.751 11.817 2.217 1.00 0.00 H new ATOM 0 HB3 PHE B 63 -9.188 13.290 1.374 1.00 0.00 H new ATOM 0 HD1 PHE B 63 -8.454 13.705 -0.930 1.00 0.00 H new ATOM 0 HD2 PHE B 63 -7.429 10.062 1.106 1.00 0.00 H new ATOM 0 HE1 PHE B 63 -7.774 12.694 -3.091 1.00 0.00 H new ATOM 0 HE2 PHE B 63 -6.774 9.039 -1.060 1.00 0.00 H new ATOM 0 HZ PHE B 63 -6.952 10.355 -3.158 1.00 0.00 H new ATOM 343 N LEU B 64 -5.206 13.750 0.978 1.00 0.00 N ATOM 344 CA LEU B 64 -4.274 14.504 0.168 1.00 0.00 C ATOM 345 C LEU B 64 -3.953 13.717 -1.106 1.00 0.00 C ATOM 346 O LEU B 64 -4.178 12.505 -1.180 1.00 0.00 O ATOM 347 CB LEU B 64 -3.037 14.837 1.014 1.00 0.00 C ATOM 348 CG LEU B 64 -3.256 15.895 2.118 1.00 0.00 C ATOM 349 CD1 LEU B 64 -3.742 17.222 1.538 1.00 0.00 C ATOM 350 CD2 LEU B 64 -4.266 15.486 3.183 1.00 0.00 C ATOM 0 H LEU B 64 -4.826 12.872 1.331 1.00 0.00 H new ATOM 0 HA LEU B 64 -4.704 15.452 -0.155 1.00 0.00 H new ATOM 0 HB2 LEU B 64 -2.678 13.919 1.480 1.00 0.00 H new ATOM 0 HB3 LEU B 64 -2.247 15.187 0.350 1.00 0.00 H new ATOM 0 HG LEU B 64 -2.274 15.994 2.581 1.00 0.00 H new ATOM 0 HD11 LEU B 64 -3.885 17.941 2.345 1.00 0.00 H new ATOM 0 HD12 LEU B 64 -3.001 17.606 0.837 1.00 0.00 H new ATOM 0 HD13 LEU B 64 -4.688 17.067 1.018 1.00 0.00 H new ATOM 0 HD21 LEU B 64 -4.361 16.284 3.920 1.00 0.00 H new ATOM 0 HD22 LEU B 64 -5.234 15.306 2.716 1.00 0.00 H new ATOM 0 HD23 LEU B 64 -3.926 14.575 3.676 1.00 0.00 H new ATOM 362 N SER B 65 -3.425 14.439 -2.101 1.00 0.00 N ATOM 363 CA SER B 65 -3.309 14.018 -3.492 1.00 0.00 C ATOM 364 C SER B 65 -2.664 12.653 -3.729 1.00 0.00 C ATOM 365 O SER B 65 -2.048 12.065 -2.843 1.00 0.00 O ATOM 366 CB SER B 65 -2.568 15.098 -4.280 1.00 0.00 C ATOM 367 OG SER B 65 -1.260 15.260 -3.772 1.00 0.00 O ATOM 0 H SER B 65 -3.051 15.375 -1.946 1.00 0.00 H new ATOM 0 HA SER B 65 -4.333 13.892 -3.843 1.00 0.00 H new ATOM 0 HB2 SER B 65 -2.525 14.825 -5.334 1.00 0.00 H new ATOM 0 HB3 SER B 65 -3.110 16.041 -4.217 1.00 0.00 H new ATOM 0 HG SER B 65 -0.793 15.953 -4.285 1.00 0.00 H new ATOM 373 N GLU B 66 -2.819 12.154 -4.959 1.00 0.00 N ATOM 374 CA GLU B 66 -2.322 10.851 -5.377 1.00 0.00 C ATOM 375 C GLU B 66 -1.263 10.963 -6.477 1.00 0.00 C ATOM 376 O GLU B 66 -1.046 12.034 -7.043 1.00 0.00 O ATOM 377 CB GLU B 66 -3.495 9.972 -5.826 1.00 0.00 C ATOM 378 CG GLU B 66 -4.540 10.697 -6.685 1.00 0.00 C ATOM 379 CD GLU B 66 -3.941 11.406 -7.897 1.00 0.00 C ATOM 380 OE1 GLU B 66 -3.462 10.696 -8.808 1.00 0.00 O ATOM 381 OE2 GLU B 66 -3.969 12.656 -7.903 1.00 0.00 O ATOM 0 H GLU B 66 -3.303 12.658 -5.702 1.00 0.00 H new ATOM 0 HA GLU B 66 -1.832 10.385 -4.522 1.00 0.00 H new ATOM 0 HB2 GLU B 66 -3.103 9.125 -6.390 1.00 0.00 H new ATOM 0 HB3 GLU B 66 -3.988 9.566 -4.942 1.00 0.00 H new ATOM 0 HG2 GLU B 66 -5.283 9.976 -7.026 1.00 0.00 H new ATOM 0 HG3 GLU B 66 -5.064 11.427 -6.068 1.00 0.00 H new ATOM 388 N SER B 67 -0.606 9.835 -6.772 1.00 0.00 N ATOM 389 CA SER B 67 0.428 9.740 -7.796 1.00 0.00 C ATOM 390 C SER B 67 0.500 8.316 -8.352 1.00 0.00 C ATOM 391 O SER B 67 -0.154 7.409 -7.837 1.00 0.00 O ATOM 392 CB SER B 67 1.787 10.107 -7.198 1.00 0.00 C ATOM 393 OG SER B 67 1.777 11.421 -6.681 1.00 0.00 O ATOM 0 H SER B 67 -0.785 8.951 -6.295 1.00 0.00 H new ATOM 0 HA SER B 67 0.178 10.430 -8.602 1.00 0.00 H new ATOM 0 HB2 SER B 67 2.041 9.403 -6.406 1.00 0.00 H new ATOM 0 HB3 SER B 67 2.560 10.019 -7.962 1.00 0.00 H new ATOM 0 HG SER B 67 2.657 11.631 -6.303 1.00 0.00 H new ATOM 399 N GLY B 68 1.301 8.127 -9.405 1.00 0.00 N ATOM 400 CA GLY B 68 1.560 6.826 -10.008 1.00 0.00 C ATOM 401 C GLY B 68 0.462 6.386 -10.972 1.00 0.00 C ATOM 402 O GLY B 68 -0.569 7.043 -11.106 1.00 0.00 O ATOM 0 H GLY B 68 1.794 8.891 -9.867 1.00 0.00 H new ATOM 0 HA2 GLY B 68 2.510 6.861 -10.540 1.00 0.00 H new ATOM 0 HA3 GLY B 68 1.664 6.081 -9.220 1.00 0.00 H new ATOM 406 N GLU B 69 0.701 5.255 -11.645 1.00 0.00 N ATOM 407 CA GLU B 69 -0.255 4.646 -12.558 1.00 0.00 C ATOM 408 C GLU B 69 -1.230 3.764 -11.778 1.00 0.00 C ATOM 409 O GLU B 69 -1.042 3.536 -10.586 1.00 0.00 O ATOM 410 CB GLU B 69 0.498 3.840 -13.616 1.00 0.00 C ATOM 411 CG GLU B 69 1.340 4.778 -14.484 1.00 0.00 C ATOM 412 CD GLU B 69 2.069 4.009 -15.583 1.00 0.00 C ATOM 413 OE1 GLU B 69 1.399 3.651 -16.579 1.00 0.00 O ATOM 414 OE2 GLU B 69 3.289 3.788 -15.422 1.00 0.00 O ATOM 0 H GLU B 69 1.575 4.736 -11.566 1.00 0.00 H new ATOM 0 HA GLU B 69 -0.833 5.421 -13.061 1.00 0.00 H new ATOM 0 HB2 GLU B 69 1.140 3.102 -13.135 1.00 0.00 H new ATOM 0 HB3 GLU B 69 -0.209 3.291 -14.238 1.00 0.00 H new ATOM 0 HG2 GLU B 69 0.698 5.537 -14.932 1.00 0.00 H new ATOM 0 HG3 GLU B 69 2.065 5.301 -13.861 1.00 0.00 H new ATOM 421 N SER B 70 -2.279 3.261 -12.437 1.00 0.00 N ATOM 422 CA SER B 70 -3.341 2.520 -11.766 1.00 0.00 C ATOM 423 C SER B 70 -2.858 1.233 -11.096 1.00 0.00 C ATOM 424 O SER B 70 -3.419 0.829 -10.081 1.00 0.00 O ATOM 425 CB SER B 70 -4.424 2.165 -12.781 1.00 0.00 C ATOM 426 OG SER B 70 -4.932 3.340 -13.380 1.00 0.00 O ATOM 0 H SER B 70 -2.411 3.357 -13.444 1.00 0.00 H new ATOM 0 HA SER B 70 -3.724 3.169 -10.979 1.00 0.00 H new ATOM 0 HB2 SER B 70 -4.014 1.505 -13.546 1.00 0.00 H new ATOM 0 HB3 SER B 70 -5.230 1.621 -12.289 1.00 0.00 H new ATOM 0 HG SER B 70 -5.625 3.102 -14.031 1.00 0.00 H new ATOM 432 N HIS B 71 -1.828 0.586 -11.648 1.00 0.00 N ATOM 433 CA HIS B 71 -1.324 -0.683 -11.135 1.00 0.00 C ATOM 434 C HIS B 71 -0.340 -0.497 -9.977 1.00 0.00 C ATOM 435 O HIS B 71 0.104 -1.480 -9.388 1.00 0.00 O ATOM 436 CB HIS B 71 -0.648 -1.443 -12.277 1.00 0.00 C ATOM 437 CG HIS B 71 0.458 -0.650 -12.921 1.00 0.00 C ATOM 438 ND1 HIS B 71 0.310 0.240 -13.960 1.00 0.00 N ATOM 439 CD2 HIS B 71 1.784 -0.681 -12.582 1.00 0.00 C ATOM 440 CE1 HIS B 71 1.525 0.751 -14.226 1.00 0.00 C ATOM 441 NE2 HIS B 71 2.456 0.215 -13.419 1.00 0.00 N ATOM 0 H HIS B 71 -1.322 0.931 -12.464 1.00 0.00 H new ATOM 0 HA HIS B 71 -2.170 -1.249 -10.744 1.00 0.00 H new ATOM 0 HB2 HIS B 71 -0.244 -2.381 -11.896 1.00 0.00 H new ATOM 0 HB3 HIS B 71 -1.393 -1.699 -13.030 1.00 0.00 H new ATOM 0 HD2 HIS B 71 2.230 -1.288 -11.808 1.00 0.00 H new ATOM 0 HE1 HIS B 71 1.725 1.492 -14.986 1.00 0.00 H new ATOM 0 HE2 HIS B 71 3.455 0.421 -13.417 1.00 0.00 H new ATOM 449 N ALA B 72 0.003 0.752 -9.651 1.00 0.00 N ATOM 450 CA ALA B 72 0.962 1.075 -8.603 1.00 0.00 C ATOM 451 C ALA B 72 0.538 2.345 -7.863 1.00 0.00 C ATOM 452 O ALA B 72 1.357 2.987 -7.206 1.00 0.00 O ATOM 453 CB ALA B 72 2.341 1.244 -9.241 1.00 0.00 C ATOM 0 H ALA B 72 -0.384 1.573 -10.115 1.00 0.00 H new ATOM 0 HA ALA B 72 0.999 0.269 -7.871 1.00 0.00 H new ATOM 0 HB1 ALA B 72 3.072 1.486 -8.469 1.00 0.00 H new ATOM 0 HB2 ALA B 72 2.629 0.316 -9.735 1.00 0.00 H new ATOM 0 HB3 ALA B 72 2.306 2.050 -9.974 1.00 0.00 H new ATOM 459 N LYS B 73 -0.745 2.703 -7.975 1.00 0.00 N ATOM 460 CA LYS B 73 -1.291 3.952 -7.466 1.00 0.00 C ATOM 461 C LYS B 73 -1.002 4.131 -5.979 1.00 0.00 C ATOM 462 O LYS B 73 -0.868 3.155 -5.240 1.00 0.00 O ATOM 463 CB LYS B 73 -2.799 3.964 -7.740 1.00 0.00 C ATOM 464 CG LYS B 73 -3.380 5.379 -7.737 1.00 0.00 C ATOM 465 CD LYS B 73 -2.961 6.134 -8.998 1.00 0.00 C ATOM 466 CE LYS B 73 -3.394 7.595 -8.898 1.00 0.00 C ATOM 467 NZ LYS B 73 -3.014 8.341 -10.111 1.00 0.00 N ATOM 0 H LYS B 73 -1.442 2.116 -8.433 1.00 0.00 H new ATOM 0 HA LYS B 73 -0.813 4.789 -7.975 1.00 0.00 H new ATOM 0 HB2 LYS B 73 -2.994 3.496 -8.705 1.00 0.00 H new ATOM 0 HB3 LYS B 73 -3.308 3.364 -6.986 1.00 0.00 H new ATOM 0 HG2 LYS B 73 -4.467 5.332 -7.679 1.00 0.00 H new ATOM 0 HG3 LYS B 73 -3.037 5.917 -6.853 1.00 0.00 H new ATOM 0 HD2 LYS B 73 -1.880 6.074 -9.126 1.00 0.00 H new ATOM 0 HD3 LYS B 73 -3.412 5.671 -9.876 1.00 0.00 H new ATOM 0 HE2 LYS B 73 -4.473 7.650 -8.756 1.00 0.00 H new ATOM 0 HE3 LYS B 73 -2.934 8.056 -8.024 1.00 0.00 H new ATOM 0 HZ1 LYS B 73 -2.984 9.358 -9.898 1.00 0.00 H new ATOM 0 HZ2 LYS B 73 -2.076 8.027 -10.432 1.00 0.00 H new ATOM 0 HZ3 LYS B 73 -3.714 8.165 -10.860 1.00 0.00 H new ATOM 481 N SER B 74 -0.906 5.390 -5.546 1.00 0.00 N ATOM 482 CA SER B 74 -0.725 5.740 -4.146 1.00 0.00 C ATOM 483 C SER B 74 -1.527 6.993 -3.819 1.00 0.00 C ATOM 484 O SER B 74 -1.880 7.764 -4.710 1.00 0.00 O ATOM 485 CB SER B 74 0.756 5.969 -3.844 1.00 0.00 C ATOM 486 OG SER B 74 1.479 4.769 -4.022 1.00 0.00 O ATOM 0 H SER B 74 -0.953 6.198 -6.167 1.00 0.00 H new ATOM 0 HA SER B 74 -1.082 4.917 -3.527 1.00 0.00 H new ATOM 0 HB2 SER B 74 1.154 6.743 -4.501 1.00 0.00 H new ATOM 0 HB3 SER B 74 0.876 6.326 -2.821 1.00 0.00 H new ATOM 0 HG SER B 74 2.429 4.975 -4.145 1.00 0.00 H new ATOM 492 N PHE B 75 -1.809 7.187 -2.529 1.00 0.00 N ATOM 493 CA PHE B 75 -2.629 8.271 -2.014 1.00 0.00 C ATOM 494 C PHE B 75 -2.064 8.708 -0.673 1.00 0.00 C ATOM 495 O PHE B 75 -1.132 8.083 -0.169 1.00 0.00 O ATOM 496 CB PHE B 75 -4.063 7.770 -1.831 1.00 0.00 C ATOM 497 CG PHE B 75 -4.622 7.060 -3.041 1.00 0.00 C ATOM 498 CD1 PHE B 75 -4.282 5.720 -3.275 1.00 0.00 C ATOM 499 CD2 PHE B 75 -5.470 7.732 -3.931 1.00 0.00 C ATOM 500 CE1 PHE B 75 -4.772 5.058 -4.407 1.00 0.00 C ATOM 501 CE2 PHE B 75 -5.965 7.070 -5.062 1.00 0.00 C ATOM 502 CZ PHE B 75 -5.612 5.735 -5.300 1.00 0.00 C ATOM 0 H PHE B 75 -1.459 6.571 -1.795 1.00 0.00 H new ATOM 0 HA PHE B 75 -2.628 9.112 -2.708 1.00 0.00 H new ATOM 0 HB2 PHE B 75 -4.095 7.093 -0.978 1.00 0.00 H new ATOM 0 HB3 PHE B 75 -4.705 8.617 -1.590 1.00 0.00 H new ATOM 0 HD1 PHE B 75 -3.641 5.198 -2.581 1.00 0.00 H new ATOM 0 HD2 PHE B 75 -5.742 8.760 -3.745 1.00 0.00 H new ATOM 0 HE1 PHE B 75 -4.503 4.028 -4.591 1.00 0.00 H new ATOM 0 HE2 PHE B 75 -6.618 7.588 -5.749 1.00 0.00 H new ATOM 0 HZ PHE B 75 -5.989 5.226 -6.175 1.00 0.00 H new ATOM 512 N VAL B 76 -2.609 9.772 -0.078 1.00 0.00 N ATOM 513 CA VAL B 76 -2.192 10.109 1.273 1.00 0.00 C ATOM 514 C VAL B 76 -3.357 10.677 2.071 1.00 0.00 C ATOM 515 O VAL B 76 -4.303 11.228 1.517 1.00 0.00 O ATOM 516 CB VAL B 76 -0.950 11.021 1.228 1.00 0.00 C ATOM 517 CG1 VAL B 76 -0.989 12.014 0.071 1.00 0.00 C ATOM 518 CG2 VAL B 76 -0.726 11.791 2.527 1.00 0.00 C ATOM 0 H VAL B 76 -3.309 10.387 -0.493 1.00 0.00 H new ATOM 0 HA VAL B 76 -1.889 9.208 1.807 1.00 0.00 H new ATOM 0 HB VAL B 76 -0.116 10.334 1.080 1.00 0.00 H new ATOM 0 HG11 VAL B 76 -0.090 12.630 0.089 1.00 0.00 H new ATOM 0 HG12 VAL B 76 -1.038 11.471 -0.873 1.00 0.00 H new ATOM 0 HG13 VAL B 76 -1.867 12.652 0.169 1.00 0.00 H new ATOM 0 HG21 VAL B 76 0.163 12.415 2.432 1.00 0.00 H new ATOM 0 HG22 VAL B 76 -1.592 12.422 2.730 1.00 0.00 H new ATOM 0 HG23 VAL B 76 -0.589 11.087 3.348 1.00 0.00 H new ATOM 528 N MET B 77 -3.269 10.533 3.392 1.00 0.00 N ATOM 529 CA MET B 77 -4.190 11.115 4.348 1.00 0.00 C ATOM 530 C MET B 77 -3.363 11.989 5.275 1.00 0.00 C ATOM 531 O MET B 77 -2.165 11.769 5.439 1.00 0.00 O ATOM 532 CB MET B 77 -4.844 10.015 5.192 1.00 0.00 C ATOM 533 CG MET B 77 -5.888 9.203 4.429 1.00 0.00 C ATOM 534 SD MET B 77 -7.344 10.141 3.900 1.00 0.00 S ATOM 535 CE MET B 77 -8.062 10.559 5.513 1.00 0.00 C ATOM 0 H MET B 77 -2.528 9.989 3.834 1.00 0.00 H new ATOM 0 HA MET B 77 -4.968 11.676 3.830 1.00 0.00 H new ATOM 0 HB2 MET B 77 -4.070 9.342 5.561 1.00 0.00 H new ATOM 0 HB3 MET B 77 -5.314 10.468 6.065 1.00 0.00 H new ATOM 0 HG2 MET B 77 -5.416 8.766 3.549 1.00 0.00 H new ATOM 0 HG3 MET B 77 -6.216 8.376 5.059 1.00 0.00 H new ATOM 0 HE1 MET B 77 -8.942 11.186 5.368 1.00 0.00 H new ATOM 0 HE2 MET B 77 -8.349 9.644 6.032 1.00 0.00 H new ATOM 0 HE3 MET B 77 -7.327 11.099 6.110 1.00 0.00 H new ATOM 545 N SER B 78 -4.005 12.978 5.880 1.00 0.00 N ATOM 546 CA SER B 78 -3.388 13.795 6.905 1.00 0.00 C ATOM 547 C SER B 78 -4.402 13.984 8.027 1.00 0.00 C ATOM 548 O SER B 78 -5.569 13.627 7.868 1.00 0.00 O ATOM 549 CB SER B 78 -2.897 15.103 6.283 1.00 0.00 C ATOM 550 OG SER B 78 -1.938 14.833 5.283 1.00 0.00 O ATOM 0 H SER B 78 -4.970 13.234 5.671 1.00 0.00 H new ATOM 0 HA SER B 78 -2.507 13.320 7.337 1.00 0.00 H new ATOM 0 HB2 SER B 78 -3.737 15.649 5.854 1.00 0.00 H new ATOM 0 HB3 SER B 78 -2.462 15.740 7.053 1.00 0.00 H new ATOM 0 HG SER B 78 -1.630 15.676 4.889 1.00 0.00 H new ATOM 556 N VAL B 79 -3.983 14.540 9.163 1.00 0.00 N ATOM 557 CA VAL B 79 -4.876 14.670 10.307 1.00 0.00 C ATOM 558 C VAL B 79 -4.522 15.918 11.106 1.00 0.00 C ATOM 559 O VAL B 79 -3.437 16.475 10.950 1.00 0.00 O ATOM 560 CB VAL B 79 -4.755 13.446 11.228 1.00 0.00 C ATOM 561 CG1 VAL B 79 -6.064 13.163 11.956 1.00 0.00 C ATOM 562 CG2 VAL B 79 -4.244 12.179 10.544 1.00 0.00 C ATOM 0 H VAL B 79 -3.042 14.903 9.313 1.00 0.00 H new ATOM 0 HA VAL B 79 -5.897 14.744 9.933 1.00 0.00 H new ATOM 0 HB VAL B 79 -3.989 13.724 11.952 1.00 0.00 H new ATOM 0 HG11 VAL B 79 -5.942 12.291 12.598 1.00 0.00 H new ATOM 0 HG12 VAL B 79 -6.336 14.026 12.564 1.00 0.00 H new ATOM 0 HG13 VAL B 79 -6.851 12.969 11.227 1.00 0.00 H new ATOM 0 HG21 VAL B 79 -4.192 11.369 11.271 1.00 0.00 H new ATOM 0 HG22 VAL B 79 -4.924 11.901 9.739 1.00 0.00 H new ATOM 0 HG23 VAL B 79 -3.251 12.362 10.133 1.00 0.00 H new ATOM 572 N VAL B 80 -5.448 16.348 11.963 1.00 0.00 N ATOM 573 CA VAL B 80 -5.217 17.409 12.929 1.00 0.00 C ATOM 574 C VAL B 80 -5.788 16.943 14.258 1.00 0.00 C ATOM 575 O VAL B 80 -7.003 16.808 14.405 1.00 0.00 O ATOM 576 CB VAL B 80 -5.825 18.737 12.474 1.00 0.00 C ATOM 577 CG1 VAL B 80 -5.564 19.825 13.516 1.00 0.00 C ATOM 578 CG2 VAL B 80 -5.214 19.177 11.146 1.00 0.00 C ATOM 0 H VAL B 80 -6.391 15.960 12.002 1.00 0.00 H new ATOM 0 HA VAL B 80 -4.149 17.602 13.029 1.00 0.00 H new ATOM 0 HB VAL B 80 -6.898 18.591 12.353 1.00 0.00 H new ATOM 0 HG11 VAL B 80 -6.002 20.764 13.179 1.00 0.00 H new ATOM 0 HG12 VAL B 80 -6.014 19.535 14.466 1.00 0.00 H new ATOM 0 HG13 VAL B 80 -4.490 19.953 13.648 1.00 0.00 H new ATOM 0 HG21 VAL B 80 -5.658 20.123 10.837 1.00 0.00 H new ATOM 0 HG22 VAL B 80 -4.138 19.303 11.265 1.00 0.00 H new ATOM 0 HG23 VAL B 80 -5.410 18.420 10.387 1.00 0.00 H new ATOM 588 N VAL B 81 -4.899 16.700 15.223 1.00 0.00 N ATOM 589 CA VAL B 81 -5.272 16.143 16.514 1.00 0.00 C ATOM 590 C VAL B 81 -4.645 16.970 17.629 1.00 0.00 C ATOM 591 O VAL B 81 -3.443 17.222 17.601 1.00 0.00 O ATOM 592 CB VAL B 81 -4.770 14.695 16.616 1.00 0.00 C ATOM 593 CG1 VAL B 81 -5.322 14.032 17.879 1.00 0.00 C ATOM 594 CG2 VAL B 81 -5.175 13.870 15.395 1.00 0.00 C ATOM 0 H VAL B 81 -3.901 16.886 15.126 1.00 0.00 H new ATOM 0 HA VAL B 81 -6.357 16.161 16.611 1.00 0.00 H new ATOM 0 HB VAL B 81 -3.682 14.730 16.661 1.00 0.00 H new ATOM 0 HG11 VAL B 81 -4.959 13.006 17.940 1.00 0.00 H new ATOM 0 HG12 VAL B 81 -4.990 14.587 18.756 1.00 0.00 H new ATOM 0 HG13 VAL B 81 -6.411 14.030 17.842 1.00 0.00 H new ATOM 0 HG21 VAL B 81 -4.802 12.852 15.504 1.00 0.00 H new ATOM 0 HG22 VAL B 81 -6.262 13.851 15.313 1.00 0.00 H new ATOM 0 HG23 VAL B 81 -4.751 14.318 14.496 1.00 0.00 H new ATOM 604 N ASP B 82 -5.454 17.390 18.607 1.00 0.00 N ATOM 605 CA ASP B 82 -5.010 18.207 19.733 1.00 0.00 C ATOM 606 C ASP B 82 -4.366 19.528 19.282 1.00 0.00 C ATOM 607 O ASP B 82 -3.821 20.266 20.101 1.00 0.00 O ATOM 608 CB ASP B 82 -4.082 17.365 20.616 1.00 0.00 C ATOM 609 CG ASP B 82 -3.847 18.000 21.985 1.00 0.00 C ATOM 610 OD1 ASP B 82 -4.829 18.075 22.757 1.00 0.00 O ATOM 611 OD2 ASP B 82 -2.692 18.404 22.248 1.00 0.00 O ATOM 0 H ASP B 82 -6.449 17.167 18.636 1.00 0.00 H new ATOM 0 HA ASP B 82 -5.877 18.507 20.321 1.00 0.00 H new ATOM 0 HB2 ASP B 82 -4.513 16.372 20.748 1.00 0.00 H new ATOM 0 HB3 ASP B 82 -3.125 17.233 20.111 1.00 0.00 H new ATOM 616 N GLY B 83 -4.429 19.828 17.980 1.00 0.00 N ATOM 617 CA GLY B 83 -3.858 21.025 17.378 1.00 0.00 C ATOM 618 C GLY B 83 -2.595 20.714 16.579 1.00 0.00 C ATOM 619 O GLY B 83 -2.110 21.568 15.839 1.00 0.00 O ATOM 0 H GLY B 83 -4.893 19.224 17.302 1.00 0.00 H new ATOM 0 HA2 GLY B 83 -4.596 21.490 16.724 1.00 0.00 H new ATOM 0 HA3 GLY B 83 -3.624 21.748 18.159 1.00 0.00 H new ATOM 623 N GLN B 84 -2.060 19.498 16.722 1.00 0.00 N ATOM 624 CA GLN B 84 -0.907 19.061 15.958 1.00 0.00 C ATOM 625 C GLN B 84 -1.356 18.671 14.550 1.00 0.00 C ATOM 626 O GLN B 84 -2.555 18.602 14.283 1.00 0.00 O ATOM 627 CB GLN B 84 -0.258 17.868 16.663 1.00 0.00 C ATOM 628 CG GLN B 84 0.257 18.288 18.038 1.00 0.00 C ATOM 629 CD GLN B 84 0.979 17.155 18.754 1.00 0.00 C ATOM 630 OE1 GLN B 84 1.820 16.477 18.174 1.00 0.00 O ATOM 631 NE2 GLN B 84 0.656 16.941 20.027 1.00 0.00 N ATOM 0 H GLN B 84 -2.419 18.797 17.371 1.00 0.00 H new ATOM 0 HA GLN B 84 -0.177 19.867 15.885 1.00 0.00 H new ATOM 0 HB2 GLN B 84 -0.982 17.060 16.768 1.00 0.00 H new ATOM 0 HB3 GLN B 84 0.564 17.483 16.060 1.00 0.00 H new ATOM 0 HG2 GLN B 84 0.934 19.135 17.927 1.00 0.00 H new ATOM 0 HG3 GLN B 84 -0.580 18.627 18.649 1.00 0.00 H new ATOM 0 HE21 GLN B 84 -0.048 17.524 20.479 1.00 0.00 H new ATOM 0 HE22 GLN B 84 1.113 16.194 20.550 1.00 0.00 H new ATOM 640 N PHE B 85 -0.407 18.415 13.647 1.00 0.00 N ATOM 641 CA PHE B 85 -0.722 18.030 12.279 1.00 0.00 C ATOM 642 C PHE B 85 0.100 16.807 11.891 1.00 0.00 C ATOM 643 O PHE B 85 1.262 16.687 12.278 1.00 0.00 O ATOM 644 CB PHE B 85 -0.445 19.211 11.344 1.00 0.00 C ATOM 645 CG PHE B 85 -0.873 18.979 9.909 1.00 0.00 C ATOM 646 CD1 PHE B 85 -0.114 18.156 9.064 1.00 0.00 C ATOM 647 CD2 PHE B 85 -2.036 19.591 9.420 1.00 0.00 C ATOM 648 CE1 PHE B 85 -0.528 17.930 7.744 1.00 0.00 C ATOM 649 CE2 PHE B 85 -2.447 19.370 8.098 1.00 0.00 C ATOM 650 CZ PHE B 85 -1.694 18.537 7.260 1.00 0.00 C ATOM 0 H PHE B 85 0.592 18.469 13.846 1.00 0.00 H new ATOM 0 HA PHE B 85 -1.777 17.768 12.195 1.00 0.00 H new ATOM 0 HB2 PHE B 85 -0.960 20.092 11.727 1.00 0.00 H new ATOM 0 HB3 PHE B 85 0.622 19.432 11.362 1.00 0.00 H new ATOM 0 HD1 PHE B 85 0.791 17.695 9.431 1.00 0.00 H new ATOM 0 HD2 PHE B 85 -2.617 20.235 10.064 1.00 0.00 H new ATOM 0 HE1 PHE B 85 0.053 17.287 7.099 1.00 0.00 H new ATOM 0 HE2 PHE B 85 -3.344 19.842 7.725 1.00 0.00 H new ATOM 0 HZ PHE B 85 -2.012 18.363 6.243 1.00 0.00 H new ATOM 660 N PHE B 86 -0.508 15.899 11.123 1.00 0.00 N ATOM 661 CA PHE B 86 0.145 14.674 10.683 1.00 0.00 C ATOM 662 C PHE B 86 -0.214 14.359 9.236 1.00 0.00 C ATOM 663 O PHE B 86 -1.158 14.924 8.692 1.00 0.00 O ATOM 664 CB PHE B 86 -0.279 13.530 11.603 1.00 0.00 C ATOM 665 CG PHE B 86 0.085 13.783 13.046 1.00 0.00 C ATOM 666 CD1 PHE B 86 -0.806 14.454 13.894 1.00 0.00 C ATOM 667 CD2 PHE B 86 1.324 13.350 13.532 1.00 0.00 C ATOM 668 CE1 PHE B 86 -0.452 14.703 15.229 1.00 0.00 C ATOM 669 CE2 PHE B 86 1.673 13.589 14.866 1.00 0.00 C ATOM 670 CZ PHE B 86 0.787 14.264 15.716 1.00 0.00 C ATOM 0 H PHE B 86 -1.468 15.997 10.791 1.00 0.00 H new ATOM 0 HA PHE B 86 1.226 14.802 10.734 1.00 0.00 H new ATOM 0 HB2 PHE B 86 -1.356 13.385 11.524 1.00 0.00 H new ATOM 0 HB3 PHE B 86 0.193 12.606 11.269 1.00 0.00 H new ATOM 0 HD1 PHE B 86 -1.765 14.780 13.520 1.00 0.00 H new ATOM 0 HD2 PHE B 86 2.010 12.832 12.878 1.00 0.00 H new ATOM 0 HE1 PHE B 86 -1.133 15.232 15.880 1.00 0.00 H new ATOM 0 HE2 PHE B 86 2.628 13.252 15.241 1.00 0.00 H new ATOM 0 HZ PHE B 86 1.058 14.446 16.745 1.00 0.00 H new ATOM 680 N GLU B 87 0.548 13.453 8.622 1.00 0.00 N ATOM 681 CA GLU B 87 0.362 13.018 7.246 1.00 0.00 C ATOM 682 C GLU B 87 0.812 11.556 7.144 1.00 0.00 C ATOM 683 O GLU B 87 1.563 11.081 7.996 1.00 0.00 O ATOM 684 CB GLU B 87 1.176 13.946 6.340 1.00 0.00 C ATOM 685 CG GLU B 87 1.154 13.517 4.873 1.00 0.00 C ATOM 686 CD GLU B 87 1.897 14.529 4.002 1.00 0.00 C ATOM 687 OE1 GLU B 87 1.241 15.488 3.538 1.00 0.00 O ATOM 688 OE2 GLU B 87 3.117 14.335 3.806 1.00 0.00 O ATOM 0 H GLU B 87 1.331 12.992 9.085 1.00 0.00 H new ATOM 0 HA GLU B 87 -0.680 13.071 6.932 1.00 0.00 H new ATOM 0 HB2 GLU B 87 0.785 14.960 6.422 1.00 0.00 H new ATOM 0 HB3 GLU B 87 2.208 13.973 6.690 1.00 0.00 H new ATOM 0 HG2 GLU B 87 1.614 12.534 4.770 1.00 0.00 H new ATOM 0 HG3 GLU B 87 0.123 13.424 4.532 1.00 0.00 H new ATOM 695 N GLY B 88 0.364 10.835 6.113 1.00 0.00 N ATOM 696 CA GLY B 88 0.699 9.430 5.939 1.00 0.00 C ATOM 697 C GLY B 88 0.226 8.908 4.587 1.00 0.00 C ATOM 698 O GLY B 88 -0.973 8.759 4.363 1.00 0.00 O ATOM 0 H GLY B 88 -0.238 11.212 5.381 1.00 0.00 H new ATOM 0 HA2 GLY B 88 1.778 9.298 6.024 1.00 0.00 H new ATOM 0 HA3 GLY B 88 0.242 8.844 6.737 1.00 0.00 H new ATOM 702 N SER B 89 1.166 8.632 3.681 1.00 0.00 N ATOM 703 CA SER B 89 0.847 8.091 2.368 1.00 0.00 C ATOM 704 C SER B 89 0.673 6.574 2.415 1.00 0.00 C ATOM 705 O SER B 89 1.028 5.927 3.399 1.00 0.00 O ATOM 706 CB SER B 89 1.949 8.470 1.378 1.00 0.00 C ATOM 707 OG SER B 89 3.184 7.934 1.802 1.00 0.00 O ATOM 0 H SER B 89 2.163 8.778 3.840 1.00 0.00 H new ATOM 0 HA SER B 89 -0.100 8.519 2.041 1.00 0.00 H new ATOM 0 HB2 SER B 89 1.702 8.095 0.385 1.00 0.00 H new ATOM 0 HB3 SER B 89 2.022 9.555 1.300 1.00 0.00 H new ATOM 0 HG SER B 89 3.884 8.180 1.162 1.00 0.00 H new ATOM 713 N GLY B 90 0.121 6.007 1.338 1.00 0.00 N ATOM 714 CA GLY B 90 -0.056 4.571 1.201 1.00 0.00 C ATOM 715 C GLY B 90 -0.525 4.219 -0.206 1.00 0.00 C ATOM 716 O GLY B 90 -0.842 5.107 -0.994 1.00 0.00 O ATOM 0 H GLY B 90 -0.215 6.540 0.536 1.00 0.00 H new ATOM 0 HA2 GLY B 90 0.884 4.062 1.415 1.00 0.00 H new ATOM 0 HA3 GLY B 90 -0.784 4.218 1.932 1.00 0.00 H new ATOM 720 N ARG B 91 -0.573 2.923 -0.532 1.00 0.00 N ATOM 721 CA ARG B 91 -1.015 2.475 -1.849 1.00 0.00 C ATOM 722 C ARG B 91 -2.521 2.657 -2.024 1.00 0.00 C ATOM 723 O ARG B 91 -3.011 2.660 -3.149 1.00 0.00 O ATOM 724 CB ARG B 91 -0.666 0.998 -2.043 1.00 0.00 C ATOM 725 CG ARG B 91 0.780 0.791 -2.505 1.00 0.00 C ATOM 726 CD ARG B 91 1.796 1.302 -1.483 1.00 0.00 C ATOM 727 NE ARG B 91 3.165 0.940 -1.868 1.00 0.00 N ATOM 728 CZ ARG B 91 3.933 1.634 -2.715 1.00 0.00 C ATOM 729 NH1 ARG B 91 3.488 2.748 -3.293 1.00 0.00 N ATOM 730 NH2 ARG B 91 5.164 1.210 -2.989 1.00 0.00 N ATOM 0 H ARG B 91 -0.310 2.168 0.102 1.00 0.00 H new ATOM 0 HA ARG B 91 -0.502 3.083 -2.594 1.00 0.00 H new ATOM 0 HB2 ARG B 91 -0.824 0.465 -1.106 1.00 0.00 H new ATOM 0 HB3 ARG B 91 -1.344 0.561 -2.776 1.00 0.00 H new ATOM 0 HG2 ARG B 91 0.953 -0.270 -2.686 1.00 0.00 H new ATOM 0 HG3 ARG B 91 0.933 1.305 -3.454 1.00 0.00 H new ATOM 0 HD2 ARG B 91 1.715 2.385 -1.396 1.00 0.00 H new ATOM 0 HD3 ARG B 91 1.569 0.885 -0.502 1.00 0.00 H new ATOM 0 HE ARG B 91 3.561 0.094 -1.458 1.00 0.00 H new ATOM 0 HH11 ARG B 91 2.547 3.086 -3.092 1.00 0.00 H new ATOM 0 HH12 ARG B 91 4.089 3.264 -3.936 1.00 0.00 H new ATOM 0 HH21 ARG B 91 5.519 0.359 -2.554 1.00 0.00 H new ATOM 0 HH22 ARG B 91 5.753 1.736 -3.634 1.00 0.00 H new ATOM 744 N ASN B 92 -3.251 2.812 -0.918 1.00 0.00 N ATOM 745 CA ASN B 92 -4.691 3.001 -0.923 1.00 0.00 C ATOM 746 C ASN B 92 -5.089 3.898 0.250 1.00 0.00 C ATOM 747 O ASN B 92 -4.271 4.174 1.128 1.00 0.00 O ATOM 748 CB ASN B 92 -5.383 1.636 -0.857 1.00 0.00 C ATOM 749 CG ASN B 92 -5.023 0.876 0.408 1.00 0.00 C ATOM 750 OD1 ASN B 92 -5.398 1.289 1.497 1.00 0.00 O ATOM 751 ND2 ASN B 92 -4.299 -0.231 0.286 1.00 0.00 N ATOM 0 H ASN B 92 -2.846 2.809 0.018 1.00 0.00 H new ATOM 0 HA ASN B 92 -5.007 3.493 -1.843 1.00 0.00 H new ATOM 0 HB2 ASN B 92 -6.463 1.775 -0.902 1.00 0.00 H new ATOM 0 HB3 ASN B 92 -5.101 1.044 -1.728 1.00 0.00 H new ATOM 0 HD21 ASN B 92 -4.039 -0.765 1.116 1.00 0.00 H new ATOM 0 HD22 ASN B 92 -4.003 -0.547 -0.637 1.00 0.00 H new ATOM 758 N LYS B 93 -6.343 4.359 0.267 1.00 0.00 N ATOM 759 CA LYS B 93 -6.821 5.295 1.278 1.00 0.00 C ATOM 760 C LYS B 93 -6.881 4.693 2.685 1.00 0.00 C ATOM 761 O LYS B 93 -6.797 5.431 3.665 1.00 0.00 O ATOM 762 CB LYS B 93 -8.191 5.835 0.852 1.00 0.00 C ATOM 763 CG LYS B 93 -9.234 4.720 0.743 1.00 0.00 C ATOM 764 CD LYS B 93 -10.574 5.274 0.251 1.00 0.00 C ATOM 765 CE LYS B 93 -10.480 5.808 -1.180 1.00 0.00 C ATOM 766 NZ LYS B 93 -10.188 4.733 -2.147 1.00 0.00 N ATOM 0 H LYS B 93 -7.050 4.093 -0.419 1.00 0.00 H new ATOM 0 HA LYS B 93 -6.099 6.109 1.341 1.00 0.00 H new ATOM 0 HB2 LYS B 93 -8.529 6.579 1.574 1.00 0.00 H new ATOM 0 HB3 LYS B 93 -8.099 6.342 -0.109 1.00 0.00 H new ATOM 0 HG2 LYS B 93 -8.880 3.951 0.057 1.00 0.00 H new ATOM 0 HG3 LYS B 93 -9.367 4.244 1.715 1.00 0.00 H new ATOM 0 HD2 LYS B 93 -11.330 4.490 0.297 1.00 0.00 H new ATOM 0 HD3 LYS B 93 -10.903 6.073 0.916 1.00 0.00 H new ATOM 0 HE2 LYS B 93 -11.418 6.294 -1.449 1.00 0.00 H new ATOM 0 HE3 LYS B 93 -9.700 6.568 -1.234 1.00 0.00 H new ATOM 0 HZ1 LYS B 93 -10.331 5.088 -3.114 1.00 0.00 H new ATOM 0 HZ2 LYS B 93 -9.202 4.423 -2.034 1.00 0.00 H new ATOM 0 HZ3 LYS B 93 -10.825 3.929 -1.975 1.00 0.00 H new ATOM 780 N LYS B 94 -7.021 3.368 2.798 1.00 0.00 N ATOM 781 CA LYS B 94 -7.084 2.679 4.084 1.00 0.00 C ATOM 782 C LYS B 94 -5.704 2.673 4.730 1.00 0.00 C ATOM 783 O LYS B 94 -5.551 3.018 5.900 1.00 0.00 O ATOM 784 CB LYS B 94 -7.547 1.240 3.835 1.00 0.00 C ATOM 785 CG LYS B 94 -7.896 0.485 5.117 1.00 0.00 C ATOM 786 CD LYS B 94 -8.103 -0.992 4.768 1.00 0.00 C ATOM 787 CE LYS B 94 -8.543 -1.813 5.980 1.00 0.00 C ATOM 788 NZ LYS B 94 -9.923 -1.482 6.377 1.00 0.00 N ATOM 0 H LYS B 94 -7.094 2.744 1.995 1.00 0.00 H new ATOM 0 HA LYS B 94 -7.781 3.187 4.751 1.00 0.00 H new ATOM 0 HB2 LYS B 94 -8.419 1.255 3.182 1.00 0.00 H new ATOM 0 HB3 LYS B 94 -6.762 0.700 3.306 1.00 0.00 H new ATOM 0 HG2 LYS B 94 -7.097 0.593 5.850 1.00 0.00 H new ATOM 0 HG3 LYS B 94 -8.799 0.898 5.567 1.00 0.00 H new ATOM 0 HD2 LYS B 94 -8.853 -1.077 3.982 1.00 0.00 H new ATOM 0 HD3 LYS B 94 -7.176 -1.403 4.369 1.00 0.00 H new ATOM 0 HE2 LYS B 94 -8.474 -2.876 5.747 1.00 0.00 H new ATOM 0 HE3 LYS B 94 -7.867 -1.625 6.814 1.00 0.00 H new ATOM 0 HZ1 LYS B 94 -10.242 -2.146 7.112 1.00 0.00 H new ATOM 0 HZ2 LYS B 94 -9.954 -0.512 6.750 1.00 0.00 H new ATOM 0 HZ3 LYS B 94 -10.549 -1.555 5.550 1.00 0.00 H new ATOM 802 N LEU B 95 -4.701 2.275 3.946 1.00 0.00 N ATOM 803 CA LEU B 95 -3.319 2.149 4.367 1.00 0.00 C ATOM 804 C LEU B 95 -2.742 3.528 4.681 1.00 0.00 C ATOM 805 O LEU B 95 -1.987 3.688 5.638 1.00 0.00 O ATOM 806 CB LEU B 95 -2.567 1.439 3.232 1.00 0.00 C ATOM 807 CG LEU B 95 -1.171 0.906 3.574 1.00 0.00 C ATOM 808 CD1 LEU B 95 -0.094 1.969 3.378 1.00 0.00 C ATOM 809 CD2 LEU B 95 -1.100 0.332 4.989 1.00 0.00 C ATOM 0 H LEU B 95 -4.841 2.024 2.967 1.00 0.00 H new ATOM 0 HA LEU B 95 -3.224 1.564 5.282 1.00 0.00 H new ATOM 0 HB2 LEU B 95 -3.177 0.604 2.887 1.00 0.00 H new ATOM 0 HB3 LEU B 95 -2.474 2.133 2.397 1.00 0.00 H new ATOM 0 HG LEU B 95 -0.978 0.092 2.875 1.00 0.00 H new ATOM 0 HD11 LEU B 95 0.880 1.551 3.631 1.00 0.00 H new ATOM 0 HD12 LEU B 95 -0.090 2.295 2.338 1.00 0.00 H new ATOM 0 HD13 LEU B 95 -0.302 2.821 4.025 1.00 0.00 H new ATOM 0 HD21 LEU B 95 -0.091 -0.033 5.184 1.00 0.00 H new ATOM 0 HD22 LEU B 95 -1.350 1.110 5.710 1.00 0.00 H new ATOM 0 HD23 LEU B 95 -1.808 -0.491 5.084 1.00 0.00 H new ATOM 821 N ALA B 96 -3.103 4.525 3.868 1.00 0.00 N ATOM 822 CA ALA B 96 -2.693 5.903 4.085 1.00 0.00 C ATOM 823 C ALA B 96 -3.196 6.415 5.436 1.00 0.00 C ATOM 824 O ALA B 96 -2.422 6.980 6.208 1.00 0.00 O ATOM 825 CB ALA B 96 -3.217 6.762 2.935 1.00 0.00 C ATOM 0 H ALA B 96 -3.688 4.393 3.043 1.00 0.00 H new ATOM 0 HA ALA B 96 -1.605 5.961 4.106 1.00 0.00 H new ATOM 0 HB1 ALA B 96 -2.915 7.798 3.088 1.00 0.00 H new ATOM 0 HB2 ALA B 96 -2.805 6.399 1.993 1.00 0.00 H new ATOM 0 HB3 ALA B 96 -4.305 6.702 2.903 1.00 0.00 H new ATOM 831 N LYS B 97 -4.488 6.226 5.739 1.00 0.00 N ATOM 832 CA LYS B 97 -5.042 6.674 7.012 1.00 0.00 C ATOM 833 C LYS B 97 -4.389 5.937 8.172 1.00 0.00 C ATOM 834 O LYS B 97 -4.198 6.527 9.229 1.00 0.00 O ATOM 835 CB LYS B 97 -6.556 6.458 7.035 1.00 0.00 C ATOM 836 CG LYS B 97 -7.211 7.408 8.040 1.00 0.00 C ATOM 837 CD LYS B 97 -8.605 6.891 8.408 1.00 0.00 C ATOM 838 CE LYS B 97 -9.265 7.787 9.457 1.00 0.00 C ATOM 839 NZ LYS B 97 -9.818 9.013 8.854 1.00 0.00 N ATOM 0 H LYS B 97 -5.159 5.769 5.122 1.00 0.00 H new ATOM 0 HA LYS B 97 -4.835 7.739 7.121 1.00 0.00 H new ATOM 0 HB2 LYS B 97 -6.970 6.627 6.041 1.00 0.00 H new ATOM 0 HB3 LYS B 97 -6.779 5.425 7.302 1.00 0.00 H new ATOM 0 HG2 LYS B 97 -6.594 7.487 8.935 1.00 0.00 H new ATOM 0 HG3 LYS B 97 -7.285 8.409 7.614 1.00 0.00 H new ATOM 0 HD2 LYS B 97 -9.229 6.851 7.515 1.00 0.00 H new ATOM 0 HD3 LYS B 97 -8.530 5.873 8.790 1.00 0.00 H new ATOM 0 HE2 LYS B 97 -10.061 7.236 9.958 1.00 0.00 H new ATOM 0 HE3 LYS B 97 -8.534 8.054 10.220 1.00 0.00 H new ATOM 0 HZ1 LYS B 97 -9.241 9.830 9.138 1.00 0.00 H new ATOM 0 HZ2 LYS B 97 -9.808 8.925 7.818 1.00 0.00 H new ATOM 0 HZ3 LYS B 97 -10.796 9.150 9.180 1.00 0.00 H new ATOM 853 N ALA B 98 -4.042 4.660 7.994 1.00 0.00 N ATOM 854 CA ALA B 98 -3.416 3.894 9.059 1.00 0.00 C ATOM 855 C ALA B 98 -2.030 4.452 9.381 1.00 0.00 C ATOM 856 O ALA B 98 -1.578 4.352 10.519 1.00 0.00 O ATOM 857 CB ALA B 98 -3.326 2.428 8.638 1.00 0.00 C ATOM 0 H ALA B 98 -4.185 4.143 7.126 1.00 0.00 H new ATOM 0 HA ALA B 98 -4.022 3.970 9.962 1.00 0.00 H new ATOM 0 HB1 ALA B 98 -2.857 1.849 9.434 1.00 0.00 H new ATOM 0 HB2 ALA B 98 -4.328 2.041 8.450 1.00 0.00 H new ATOM 0 HB3 ALA B 98 -2.729 2.346 7.730 1.00 0.00 H new ATOM 863 N ARG B 99 -1.354 5.037 8.387 1.00 0.00 N ATOM 864 CA ARG B 99 -0.037 5.623 8.581 1.00 0.00 C ATOM 865 C ARG B 99 -0.141 6.988 9.258 1.00 0.00 C ATOM 866 O ARG B 99 0.577 7.257 10.218 1.00 0.00 O ATOM 867 CB ARG B 99 0.653 5.734 7.222 1.00 0.00 C ATOM 868 CG ARG B 99 2.118 6.128 7.413 1.00 0.00 C ATOM 869 CD ARG B 99 2.822 6.113 6.061 1.00 0.00 C ATOM 870 NE ARG B 99 4.243 6.450 6.199 1.00 0.00 N ATOM 871 CZ ARG B 99 5.087 6.556 5.169 1.00 0.00 C ATOM 872 NH1 ARG B 99 4.664 6.360 3.923 1.00 0.00 N ATOM 873 NH2 ARG B 99 6.364 6.859 5.385 1.00 0.00 N ATOM 0 H ARG B 99 -1.707 5.114 7.433 1.00 0.00 H new ATOM 0 HA ARG B 99 0.554 4.985 9.237 1.00 0.00 H new ATOM 0 HB2 ARG B 99 0.589 4.783 6.693 1.00 0.00 H new ATOM 0 HB3 ARG B 99 0.145 6.476 6.606 1.00 0.00 H new ATOM 0 HG2 ARG B 99 2.185 7.120 7.860 1.00 0.00 H new ATOM 0 HG3 ARG B 99 2.607 5.436 8.099 1.00 0.00 H new ATOM 0 HD2 ARG B 99 2.722 5.127 5.607 1.00 0.00 H new ATOM 0 HD3 ARG B 99 2.341 6.824 5.389 1.00 0.00 H new ATOM 0 HE ARG B 99 4.608 6.613 7.137 1.00 0.00 H new ATOM 0 HH11 ARG B 99 3.687 6.126 3.747 1.00 0.00 H new ATOM 0 HH12 ARG B 99 5.317 6.443 3.144 1.00 0.00 H new ATOM 0 HH21 ARG B 99 6.698 7.010 6.337 1.00 0.00 H new ATOM 0 HH22 ARG B 99 7.009 6.940 4.599 1.00 0.00 H new ATOM 887 N ALA B 100 -1.034 7.848 8.760 1.00 0.00 N ATOM 888 CA ALA B 100 -1.239 9.174 9.320 1.00 0.00 C ATOM 889 C ALA B 100 -1.816 9.076 10.730 1.00 0.00 C ATOM 890 O ALA B 100 -1.470 9.871 11.602 1.00 0.00 O ATOM 891 CB ALA B 100 -2.194 9.945 8.408 1.00 0.00 C ATOM 0 H ALA B 100 -1.631 7.639 7.959 1.00 0.00 H new ATOM 0 HA ALA B 100 -0.285 9.697 9.384 1.00 0.00 H new ATOM 0 HB1 ALA B 100 -2.359 10.943 8.814 1.00 0.00 H new ATOM 0 HB2 ALA B 100 -1.760 10.026 7.412 1.00 0.00 H new ATOM 0 HB3 ALA B 100 -3.145 9.416 8.347 1.00 0.00 H new ATOM 897 N ALA B 101 -2.698 8.097 10.951 1.00 0.00 N ATOM 898 CA ALA B 101 -3.320 7.875 12.242 1.00 0.00 C ATOM 899 C ALA B 101 -2.316 7.287 13.233 1.00 0.00 C ATOM 900 O ALA B 101 -2.343 7.635 14.410 1.00 0.00 O ATOM 901 CB ALA B 101 -4.508 6.936 12.049 1.00 0.00 C ATOM 0 H ALA B 101 -2.996 7.438 10.231 1.00 0.00 H new ATOM 0 HA ALA B 101 -3.665 8.823 12.654 1.00 0.00 H new ATOM 0 HB1 ALA B 101 -4.990 6.756 13.010 1.00 0.00 H new ATOM 0 HB2 ALA B 101 -5.223 7.391 11.364 1.00 0.00 H new ATOM 0 HB3 ALA B 101 -4.160 5.990 11.635 1.00 0.00 H new ATOM 907 N GLN B 102 -1.428 6.401 12.772 1.00 0.00 N ATOM 908 CA GLN B 102 -0.376 5.854 13.616 1.00 0.00 C ATOM 909 C GLN B 102 0.565 6.970 14.057 1.00 0.00 C ATOM 910 O GLN B 102 1.017 6.974 15.202 1.00 0.00 O ATOM 911 CB GLN B 102 0.358 4.751 12.844 1.00 0.00 C ATOM 912 CG GLN B 102 1.654 4.285 13.517 1.00 0.00 C ATOM 913 CD GLN B 102 2.828 5.219 13.239 1.00 0.00 C ATOM 914 OE1 GLN B 102 3.088 5.582 12.095 1.00 0.00 O ATOM 915 NE2 GLN B 102 3.548 5.617 14.284 1.00 0.00 N ATOM 0 H GLN B 102 -1.422 6.050 11.814 1.00 0.00 H new ATOM 0 HA GLN B 102 -0.800 5.413 14.518 1.00 0.00 H new ATOM 0 HB2 GLN B 102 -0.308 3.896 12.728 1.00 0.00 H new ATOM 0 HB3 GLN B 102 0.589 5.113 11.842 1.00 0.00 H new ATOM 0 HG2 GLN B 102 1.496 4.217 14.593 1.00 0.00 H new ATOM 0 HG3 GLN B 102 1.901 3.283 13.167 1.00 0.00 H new ATOM 0 HE21 GLN B 102 3.306 5.297 15.222 1.00 0.00 H new ATOM 0 HE22 GLN B 102 4.342 6.242 14.148 1.00 0.00 H new ATOM 924 N SER B 103 0.863 7.914 13.160 1.00 0.00 N ATOM 925 CA SER B 103 1.713 9.043 13.505 1.00 0.00 C ATOM 926 C SER B 103 1.012 9.927 14.531 1.00 0.00 C ATOM 927 O SER B 103 1.620 10.336 15.518 1.00 0.00 O ATOM 928 CB SER B 103 2.043 9.857 12.254 1.00 0.00 C ATOM 929 OG SER B 103 2.742 9.056 11.323 1.00 0.00 O ATOM 0 H SER B 103 0.528 7.914 12.197 1.00 0.00 H new ATOM 0 HA SER B 103 2.641 8.666 13.934 1.00 0.00 H new ATOM 0 HB2 SER B 103 1.125 10.234 11.804 1.00 0.00 H new ATOM 0 HB3 SER B 103 2.646 10.724 12.524 1.00 0.00 H new ATOM 0 HG SER B 103 2.121 8.426 10.902 1.00 0.00 H new ATOM 935 N ALA B 104 -0.271 10.223 14.300 1.00 0.00 N ATOM 936 CA ALA B 104 -1.052 11.049 15.203 1.00 0.00 C ATOM 937 C ALA B 104 -1.185 10.390 16.576 1.00 0.00 C ATOM 938 O ALA B 104 -1.174 11.077 17.594 1.00 0.00 O ATOM 939 CB ALA B 104 -2.427 11.289 14.587 1.00 0.00 C ATOM 0 H ALA B 104 -0.788 9.895 13.484 1.00 0.00 H new ATOM 0 HA ALA B 104 -0.543 12.002 15.347 1.00 0.00 H new ATOM 0 HB1 ALA B 104 -3.023 11.909 15.257 1.00 0.00 H new ATOM 0 HB2 ALA B 104 -2.313 11.796 13.629 1.00 0.00 H new ATOM 0 HB3 ALA B 104 -2.929 10.334 14.434 1.00 0.00 H new ATOM 945 N LEU B 105 -1.310 9.061 16.605 1.00 0.00 N ATOM 946 CA LEU B 105 -1.417 8.297 17.837 1.00 0.00 C ATOM 947 C LEU B 105 -0.111 8.400 18.617 1.00 0.00 C ATOM 948 O LEU B 105 -0.086 8.990 19.692 1.00 0.00 O ATOM 949 CB LEU B 105 -1.774 6.846 17.484 1.00 0.00 C ATOM 950 CG LEU B 105 -2.180 5.998 18.694 1.00 0.00 C ATOM 951 CD1 LEU B 105 -2.799 4.698 18.189 1.00 0.00 C ATOM 952 CD2 LEU B 105 -0.996 5.625 19.587 1.00 0.00 C ATOM 0 H LEU B 105 -1.339 8.486 15.763 1.00 0.00 H new ATOM 0 HA LEU B 105 -2.205 8.695 18.476 1.00 0.00 H new ATOM 0 HB2 LEU B 105 -2.591 6.848 16.763 1.00 0.00 H new ATOM 0 HB3 LEU B 105 -0.918 6.380 16.996 1.00 0.00 H new ATOM 0 HG LEU B 105 -2.876 6.594 19.284 1.00 0.00 H new ATOM 0 HD11 LEU B 105 -3.094 4.082 19.038 1.00 0.00 H new ATOM 0 HD12 LEU B 105 -3.676 4.924 17.583 1.00 0.00 H new ATOM 0 HD13 LEU B 105 -2.070 4.158 17.585 1.00 0.00 H new ATOM 0 HD21 LEU B 105 -1.348 5.025 20.426 1.00 0.00 H new ATOM 0 HD22 LEU B 105 -0.271 5.051 19.009 1.00 0.00 H new ATOM 0 HD23 LEU B 105 -0.524 6.533 19.963 1.00 0.00 H new ATOM 964 N ALA B 106 0.971 7.829 18.083 1.00 0.00 N ATOM 965 CA ALA B 106 2.247 7.748 18.778 1.00 0.00 C ATOM 966 C ALA B 106 2.696 9.098 19.342 1.00 0.00 C ATOM 967 O ALA B 106 3.166 9.162 20.477 1.00 0.00 O ATOM 968 CB ALA B 106 3.289 7.188 17.809 1.00 0.00 C ATOM 0 H ALA B 106 0.982 7.410 17.153 1.00 0.00 H new ATOM 0 HA ALA B 106 2.134 7.087 19.637 1.00 0.00 H new ATOM 0 HB1 ALA B 106 4.254 7.120 18.312 1.00 0.00 H new ATOM 0 HB2 ALA B 106 2.981 6.196 17.477 1.00 0.00 H new ATOM 0 HB3 ALA B 106 3.376 7.849 16.946 1.00 0.00 H new ATOM 974 N THR B 107 2.560 10.179 18.570 1.00 0.00 N ATOM 975 CA THR B 107 3.000 11.490 19.023 1.00 0.00 C ATOM 976 C THR B 107 2.100 12.040 20.127 1.00 0.00 C ATOM 977 O THR B 107 2.579 12.322 21.225 1.00 0.00 O ATOM 978 CB THR B 107 3.059 12.462 17.846 1.00 0.00 C ATOM 979 OG1 THR B 107 3.936 11.949 16.864 1.00 0.00 O ATOM 980 CG2 THR B 107 3.595 13.813 18.312 1.00 0.00 C ATOM 0 H THR B 107 2.151 10.168 17.636 1.00 0.00 H new ATOM 0 HA THR B 107 3.999 11.378 19.443 1.00 0.00 H new ATOM 0 HB THR B 107 2.056 12.585 17.437 1.00 0.00 H new ATOM 0 HG1 THR B 107 3.443 11.349 16.267 1.00 0.00 H new ATOM 0 HG21 THR B 107 3.634 14.500 17.467 1.00 0.00 H new ATOM 0 HG22 THR B 107 2.938 14.220 19.080 1.00 0.00 H new ATOM 0 HG23 THR B 107 4.597 13.685 18.722 1.00 0.00 H new ATOM 988 N VAL B 108 0.801 12.197 19.850 1.00 0.00 N ATOM 989 CA VAL B 108 -0.119 12.818 20.797 1.00 0.00 C ATOM 990 C VAL B 108 -0.295 11.958 22.049 1.00 0.00 C ATOM 991 O VAL B 108 -0.564 12.490 23.125 1.00 0.00 O ATOM 992 CB VAL B 108 -1.473 13.056 20.116 1.00 0.00 C ATOM 993 CG1 VAL B 108 -2.463 13.732 21.064 1.00 0.00 C ATOM 994 CG2 VAL B 108 -1.301 13.967 18.899 1.00 0.00 C ATOM 0 H VAL B 108 0.367 11.901 18.976 1.00 0.00 H new ATOM 0 HA VAL B 108 0.302 13.773 21.111 1.00 0.00 H new ATOM 0 HB VAL B 108 -1.857 12.080 19.819 1.00 0.00 H new ATOM 0 HG11 VAL B 108 -3.412 13.886 20.550 1.00 0.00 H new ATOM 0 HG12 VAL B 108 -2.622 13.098 21.937 1.00 0.00 H new ATOM 0 HG13 VAL B 108 -2.063 14.694 21.382 1.00 0.00 H new ATOM 0 HG21 VAL B 108 -2.269 14.128 18.425 1.00 0.00 H new ATOM 0 HG22 VAL B 108 -0.889 14.925 19.217 1.00 0.00 H new ATOM 0 HG23 VAL B 108 -0.622 13.498 18.187 1.00 0.00 H new ATOM 1004 N PHE B 109 -0.147 10.636 21.926 1.00 0.00 N ATOM 1005 CA PHE B 109 -0.355 9.726 23.045 1.00 0.00 C ATOM 1006 C PHE B 109 0.955 9.463 23.786 1.00 0.00 C ATOM 1007 O PHE B 109 0.942 8.786 24.811 1.00 0.00 O ATOM 1008 CB PHE B 109 -0.929 8.392 22.555 1.00 0.00 C ATOM 1009 CG PHE B 109 -2.331 8.418 21.970 1.00 0.00 C ATOM 1010 CD1 PHE B 109 -2.904 9.596 21.465 1.00 0.00 C ATOM 1011 CD2 PHE B 109 -3.074 7.229 21.931 1.00 0.00 C ATOM 1012 CE1 PHE B 109 -4.203 9.590 20.946 1.00 0.00 C ATOM 1013 CE2 PHE B 109 -4.368 7.218 21.396 1.00 0.00 C ATOM 1014 CZ PHE B 109 -4.941 8.402 20.921 1.00 0.00 C ATOM 0 H PHE B 109 0.118 10.175 21.056 1.00 0.00 H new ATOM 0 HA PHE B 109 -1.062 10.199 23.726 1.00 0.00 H new ATOM 0 HB2 PHE B 109 -0.254 7.990 21.799 1.00 0.00 H new ATOM 0 HB3 PHE B 109 -0.924 7.693 23.392 1.00 0.00 H new ATOM 0 HD1 PHE B 109 -2.337 10.515 21.477 1.00 0.00 H new ATOM 0 HD2 PHE B 109 -2.645 6.316 22.316 1.00 0.00 H new ATOM 0 HE1 PHE B 109 -4.636 10.503 20.565 1.00 0.00 H new ATOM 0 HE2 PHE B 109 -4.924 6.294 21.350 1.00 0.00 H new ATOM 0 HZ PHE B 109 -5.950 8.399 20.536 1.00 0.00 H new ATOM 1024 N ASN B 110 2.079 9.989 23.281 1.00 0.00 N ATOM 1025 CA ASN B 110 3.399 9.782 23.868 1.00 0.00 C ATOM 1026 C ASN B 110 3.769 8.295 23.939 1.00 0.00 C ATOM 1027 O ASN B 110 4.587 7.898 24.768 1.00 0.00 O ATOM 1028 CB ASN B 110 3.475 10.469 25.235 1.00 0.00 C ATOM 1029 CG ASN B 110 3.266 11.975 25.140 1.00 0.00 C ATOM 1030 OD1 ASN B 110 2.050 12.405 24.811 1.00 0.00 O flip ATOM 1031 ND2 ASN B 110 4.192 12.750 25.363 1.00 0.00 N flip ATOM 0 H ASN B 110 2.092 10.575 22.446 1.00 0.00 H new ATOM 0 HA ASN B 110 4.143 10.242 23.217 1.00 0.00 H new ATOM 0 HB2 ASN B 110 2.721 10.041 25.896 1.00 0.00 H new ATOM 0 HB3 ASN B 110 4.446 10.267 25.687 1.00 0.00 H new ATOM 0 HD21 ASN B 110 5.112 12.387 25.613 1.00 0.00 H new ATOM 0 HD22 ASN B 110 4.041 13.757 25.298 1.00 0.00 H new ATOM 1038 N LEU B 111 3.169 7.474 23.069 1.00 0.00 N ATOM 1039 CA LEU B 111 3.363 6.029 23.041 1.00 0.00 C ATOM 1040 C LEU B 111 3.801 5.568 21.651 1.00 0.00 C ATOM 1041 O LEU B 111 4.151 6.385 20.801 1.00 0.00 O ATOM 1042 CB LEU B 111 2.072 5.339 23.497 1.00 0.00 C ATOM 1043 CG LEU B 111 1.805 5.564 24.990 1.00 0.00 C ATOM 1044 CD1 LEU B 111 0.390 5.098 25.321 1.00 0.00 C ATOM 1045 CD2 LEU B 111 2.790 4.769 25.845 1.00 0.00 C ATOM 0 H LEU B 111 2.523 7.807 22.353 1.00 0.00 H new ATOM 0 HA LEU B 111 4.162 5.751 23.729 1.00 0.00 H new ATOM 0 HB2 LEU B 111 1.232 5.719 22.916 1.00 0.00 H new ATOM 0 HB3 LEU B 111 2.141 4.270 23.297 1.00 0.00 H new ATOM 0 HG LEU B 111 1.923 6.626 25.205 1.00 0.00 H new ATOM 0 HD11 LEU B 111 0.194 5.255 26.382 1.00 0.00 H new ATOM 0 HD12 LEU B 111 -0.328 5.667 24.731 1.00 0.00 H new ATOM 0 HD13 LEU B 111 0.292 4.038 25.087 1.00 0.00 H new ATOM 0 HD21 LEU B 111 2.580 4.945 26.900 1.00 0.00 H new ATOM 0 HD22 LEU B 111 2.686 3.706 25.627 1.00 0.00 H new ATOM 0 HD23 LEU B 111 3.808 5.088 25.619 1.00 0.00 H new ATOM 1057 N HIS B 112 3.782 4.254 21.418 1.00 0.00 N ATOM 1058 CA HIS B 112 4.185 3.657 20.153 1.00 0.00 C ATOM 1059 C HIS B 112 3.133 2.645 19.690 1.00 0.00 C ATOM 1060 O HIS B 112 2.115 2.459 20.358 1.00 0.00 O ATOM 1061 CB HIS B 112 5.569 3.031 20.327 1.00 0.00 C ATOM 1062 CG HIS B 112 6.193 2.570 19.037 1.00 0.00 C ATOM 1063 ND1 HIS B 112 6.446 1.265 18.676 1.00 0.00 N ATOM 1064 CD2 HIS B 112 6.612 3.376 18.013 1.00 0.00 C ATOM 1065 CE1 HIS B 112 7.004 1.290 17.452 1.00 0.00 C ATOM 1066 NE2 HIS B 112 7.127 2.552 17.007 1.00 0.00 N ATOM 0 H HIS B 112 3.482 3.571 22.114 1.00 0.00 H new ATOM 0 HA HIS B 112 4.252 4.415 19.372 1.00 0.00 H new ATOM 0 HB2 HIS B 112 6.229 3.758 20.800 1.00 0.00 H new ATOM 0 HB3 HIS B 112 5.491 2.182 21.006 1.00 0.00 H new ATOM 0 HD2 HIS B 112 6.555 4.454 17.987 1.00 0.00 H new ATOM 0 HE1 HIS B 112 7.312 0.414 16.901 1.00 0.00 H new ATOM 0 HE2 HIS B 112 7.518 2.850 16.113 1.00 0.00 H new ATOM 1074 N LEU B 113 3.372 1.990 18.550 1.00 0.00 N ATOM 1075 CA LEU B 113 2.436 1.041 17.962 1.00 0.00 C ATOM 1076 C LEU B 113 3.148 -0.269 17.622 1.00 0.00 C ATOM 1077 O LEU B 113 2.784 -1.293 18.242 1.00 0.00 O ATOM 1078 CB LEU B 113 1.796 1.678 16.723 1.00 0.00 C ATOM 1079 CG LEU B 113 0.673 0.805 16.155 1.00 0.00 C ATOM 1080 CD1 LEU B 113 -0.549 0.842 17.071 1.00 0.00 C ATOM 1081 CD2 LEU B 113 0.266 1.339 14.784 1.00 0.00 C ATOM 1082 OXT LEU B 113 4.045 -0.235 16.751 1.00 0.00 O ATOM 0 H LEU B 113 4.229 2.108 18.009 1.00 0.00 H new ATOM 0 HA LEU B 113 1.649 0.801 18.677 1.00 0.00 H new ATOM 0 HB2 LEU B 113 1.399 2.659 16.982 1.00 0.00 H new ATOM 0 HB3 LEU B 113 2.558 1.834 15.959 1.00 0.00 H new ATOM 0 HG LEU B 113 1.035 -0.220 16.076 1.00 0.00 H new ATOM 0 HD11 LEU B 113 -1.337 0.216 16.652 1.00 0.00 H new ATOM 0 HD12 LEU B 113 -0.275 0.469 18.058 1.00 0.00 H new ATOM 0 HD13 LEU B 113 -0.908 1.868 17.158 1.00 0.00 H new ATOM 0 HD21 LEU B 113 -0.533 0.721 14.375 1.00 0.00 H new ATOM 0 HD22 LEU B 113 -0.084 2.366 14.883 1.00 0.00 H new ATOM 0 HD23 LEU B 113 1.125 1.312 14.113 1.00 0.00 H new