USER MOD reduce.3.24.130724 H: found=0, std=0, add=517, rem=0, adj=14 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= -0.178 X(o=-0.18,f=-0.18) 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= 0.00266 USER MOD Single : B 67 SER OG : rot 180:sc= -0.102 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=-0.41) USER MOD Single : B 73 LYS NZ :NH3+ -159:sc= 2.04 (180deg=1.38) USER MOD Single : B 74 SER OG : rot 180:sc= 0 USER MOD Single : B 77 MET CE :methyl -141:sc= -0.174 (180deg=-0.521) USER MOD Single : B 78 SER OG : rot -43:sc= 1.06 USER MOD Single : B 84 GLN : amide:sc= 0.544 K(o=0.54,f=-1.2) USER MOD Single : B 89 SER OG : rot 180:sc= 0 USER MOD Single : B 92 ASN : amide:sc= -1.09 K(o=-1.1,f=-6.1!) USER MOD Single : B 93 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 94 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 97 LYS NZ :NH3+ 135:sc= 2.01 (180deg=0.0575) USER MOD Single : B 102 GLN : amide:sc= -1.75! C(o=-1.8!,f=-2.1!) USER MOD Single : B 103 SER OG : rot 76:sc= 0.346 USER MOD Single : B 107 THR OG1 : rot 85:sc= 0.578 USER MOD Single : B 110 ASN :FLIP amide:sc= -0.102 F(o=-1.3,f=-0.1) USER MOD Single : B 112 HIS : no HE2:sc= 0.242 K(o=0.24,f=-3.1!) USER MOD ----------------------------------------------------------------- ATOM 71 N PRO B 48 -4.105 1.531 13.510 1.00 0.00 N ATOM 72 CA PRO B 48 -3.927 2.564 14.515 1.00 0.00 C ATOM 73 C PRO B 48 -5.012 3.641 14.485 1.00 0.00 C ATOM 74 O PRO B 48 -5.096 4.441 15.416 1.00 0.00 O ATOM 75 CB PRO B 48 -2.566 3.171 14.183 1.00 0.00 C ATOM 76 CG PRO B 48 -2.479 3.050 12.665 1.00 0.00 C ATOM 77 CD PRO B 48 -3.253 1.767 12.360 1.00 0.00 C ATOM 0 HA PRO B 48 -3.991 2.142 15.518 1.00 0.00 H new ATOM 0 HB2 PRO B 48 -2.501 4.210 14.507 1.00 0.00 H new ATOM 0 HB3 PRO B 48 -1.756 2.632 14.675 1.00 0.00 H new ATOM 0 HG2 PRO B 48 -2.922 3.913 12.168 1.00 0.00 H new ATOM 0 HG3 PRO B 48 -1.445 2.984 12.327 1.00 0.00 H new ATOM 0 HD2 PRO B 48 -3.845 1.875 11.451 1.00 0.00 H new ATOM 0 HD3 PRO B 48 -2.573 0.930 12.200 1.00 0.00 H new ATOM 85 N VAL B 49 -5.842 3.678 13.438 1.00 0.00 N ATOM 86 CA VAL B 49 -6.864 4.708 13.307 1.00 0.00 C ATOM 87 C VAL B 49 -7.888 4.612 14.433 1.00 0.00 C ATOM 88 O VAL B 49 -8.186 5.617 15.072 1.00 0.00 O ATOM 89 CB VAL B 49 -7.559 4.607 11.946 1.00 0.00 C ATOM 90 CG1 VAL B 49 -8.607 5.712 11.830 1.00 0.00 C ATOM 91 CG2 VAL B 49 -6.543 4.778 10.816 1.00 0.00 C ATOM 0 H VAL B 49 -5.822 3.005 12.672 1.00 0.00 H new ATOM 0 HA VAL B 49 -6.372 5.678 13.377 1.00 0.00 H new ATOM 0 HB VAL B 49 -8.029 3.627 11.866 1.00 0.00 H new ATOM 0 HG11 VAL B 49 -9.103 5.643 10.862 1.00 0.00 H new ATOM 0 HG12 VAL B 49 -9.344 5.599 12.625 1.00 0.00 H new ATOM 0 HG13 VAL B 49 -8.122 6.684 11.920 1.00 0.00 H new ATOM 0 HG21 VAL B 49 -7.052 4.704 9.855 1.00 0.00 H new ATOM 0 HG22 VAL B 49 -6.067 5.755 10.900 1.00 0.00 H new ATOM 0 HG23 VAL B 49 -5.785 3.998 10.887 1.00 0.00 H new ATOM 101 N MET B 50 -8.429 3.417 14.687 1.00 0.00 N ATOM 102 CA MET B 50 -9.442 3.245 15.719 1.00 0.00 C ATOM 103 C MET B 50 -8.866 3.495 17.110 1.00 0.00 C ATOM 104 O MET B 50 -9.532 4.083 17.960 1.00 0.00 O ATOM 105 CB MET B 50 -10.046 1.841 15.628 1.00 0.00 C ATOM 106 CG MET B 50 -11.462 1.934 15.059 1.00 0.00 C ATOM 107 SD MET B 50 -12.618 2.800 16.154 1.00 0.00 S ATOM 108 CE MET B 50 -14.067 2.862 15.071 1.00 0.00 C ATOM 0 H MET B 50 -8.180 2.561 14.192 1.00 0.00 H new ATOM 0 HA MET B 50 -10.229 3.981 15.553 1.00 0.00 H new ATOM 0 HB2 MET B 50 -9.428 1.207 14.992 1.00 0.00 H new ATOM 0 HB3 MET B 50 -10.068 1.378 16.614 1.00 0.00 H new ATOM 0 HG2 MET B 50 -11.427 2.448 14.099 1.00 0.00 H new ATOM 0 HG3 MET B 50 -11.837 0.928 14.869 1.00 0.00 H new ATOM 0 HE1 MET B 50 -14.885 3.366 15.586 1.00 0.00 H new ATOM 0 HE2 MET B 50 -13.818 3.409 14.162 1.00 0.00 H new ATOM 0 HE3 MET B 50 -14.372 1.848 14.812 1.00 0.00 H new ATOM 118 N ILE B 51 -7.629 3.053 17.353 1.00 0.00 N ATOM 119 CA ILE B 51 -6.991 3.262 18.644 1.00 0.00 C ATOM 120 C ILE B 51 -7.004 4.749 18.951 1.00 0.00 C ATOM 121 O ILE B 51 -7.436 5.161 20.024 1.00 0.00 O ATOM 122 CB ILE B 51 -5.538 2.785 18.615 1.00 0.00 C ATOM 123 CG1 ILE B 51 -5.418 1.353 18.087 1.00 0.00 C ATOM 124 CG2 ILE B 51 -4.937 2.889 20.020 1.00 0.00 C ATOM 125 CD1 ILE B 51 -3.938 1.014 17.930 1.00 0.00 C ATOM 0 H ILE B 51 -7.057 2.552 16.673 1.00 0.00 H new ATOM 0 HA ILE B 51 -7.533 2.697 19.403 1.00 0.00 H new ATOM 0 HB ILE B 51 -4.984 3.428 17.931 1.00 0.00 H new ATOM 0 HG12 ILE B 51 -5.895 0.655 18.775 1.00 0.00 H new ATOM 0 HG13 ILE B 51 -5.931 1.258 17.130 1.00 0.00 H new ATOM 0 HG21 ILE B 51 -3.902 2.549 19.999 1.00 0.00 H new ATOM 0 HG22 ILE B 51 -4.972 3.926 20.355 1.00 0.00 H new ATOM 0 HG23 ILE B 51 -5.509 2.266 20.708 1.00 0.00 H new ATOM 0 HD11 ILE B 51 -3.836 -0.004 17.554 1.00 0.00 H new ATOM 0 HD12 ILE B 51 -3.478 1.708 17.227 1.00 0.00 H new ATOM 0 HD13 ILE B 51 -3.442 1.095 18.897 1.00 0.00 H new ATOM 137 N LEU B 52 -6.527 5.552 17.996 1.00 0.00 N ATOM 138 CA LEU B 52 -6.476 6.992 18.130 1.00 0.00 C ATOM 139 C LEU B 52 -7.894 7.549 18.225 1.00 0.00 C ATOM 140 O LEU B 52 -8.150 8.446 19.025 1.00 0.00 O ATOM 141 CB LEU B 52 -5.689 7.539 16.939 1.00 0.00 C ATOM 142 CG LEU B 52 -5.337 9.021 17.109 1.00 0.00 C ATOM 143 CD1 LEU B 52 -4.177 9.378 16.189 1.00 0.00 C ATOM 144 CD2 LEU B 52 -6.486 9.945 16.723 1.00 0.00 C ATOM 0 H LEU B 52 -6.165 5.209 17.106 1.00 0.00 H new ATOM 0 HA LEU B 52 -5.968 7.300 19.044 1.00 0.00 H new ATOM 0 HB2 LEU B 52 -4.773 6.962 16.815 1.00 0.00 H new ATOM 0 HB3 LEU B 52 -6.274 7.408 16.028 1.00 0.00 H new ATOM 0 HG LEU B 52 -5.095 9.158 18.163 1.00 0.00 H new ATOM 0 HD11 LEU B 52 -3.927 10.432 16.310 1.00 0.00 H new ATOM 0 HD12 LEU B 52 -3.310 8.768 16.443 1.00 0.00 H new ATOM 0 HD13 LEU B 52 -4.462 9.190 15.154 1.00 0.00 H new ATOM 0 HD21 LEU B 52 -6.182 10.982 16.863 1.00 0.00 H new ATOM 0 HD22 LEU B 52 -6.749 9.782 15.678 1.00 0.00 H new ATOM 0 HD23 LEU B 52 -7.351 9.733 17.352 1.00 0.00 H new ATOM 156 N ASN B 53 -8.821 7.025 17.418 1.00 0.00 N ATOM 157 CA ASN B 53 -10.219 7.422 17.460 1.00 0.00 C ATOM 158 C ASN B 53 -10.868 7.025 18.792 1.00 0.00 C ATOM 159 O ASN B 53 -12.037 7.323 19.022 1.00 0.00 O ATOM 160 CB ASN B 53 -10.956 6.796 16.272 1.00 0.00 C ATOM 161 CG ASN B 53 -12.356 7.370 16.096 1.00 0.00 C ATOM 162 OD1 ASN B 53 -13.350 6.667 16.252 1.00 0.00 O ATOM 163 ND2 ASN B 53 -12.446 8.656 15.767 1.00 0.00 N ATOM 0 H ASN B 53 -8.616 6.312 16.718 1.00 0.00 H new ATOM 0 HA ASN B 53 -10.285 8.507 17.386 1.00 0.00 H new ATOM 0 HB2 ASN B 53 -10.380 6.961 15.361 1.00 0.00 H new ATOM 0 HB3 ASN B 53 -11.023 5.718 16.415 1.00 0.00 H new ATOM 0 HD21 ASN B 53 -13.362 9.086 15.637 1.00 0.00 H new ATOM 0 HD22 ASN B 53 -11.599 9.212 15.645 1.00 0.00 H new ATOM 170 N GLU B 54 -10.117 6.354 19.672 1.00 0.00 N ATOM 171 CA GLU B 54 -10.585 6.033 21.012 1.00 0.00 C ATOM 172 C GLU B 54 -9.656 6.640 22.061 1.00 0.00 C ATOM 173 O GLU B 54 -10.018 6.713 23.234 1.00 0.00 O ATOM 174 CB GLU B 54 -10.672 4.517 21.185 1.00 0.00 C ATOM 175 CG GLU B 54 -11.869 3.949 20.426 1.00 0.00 C ATOM 176 CD GLU B 54 -11.978 2.442 20.660 1.00 0.00 C ATOM 177 OE1 GLU B 54 -12.240 2.053 21.820 1.00 0.00 O ATOM 178 OE2 GLU B 54 -11.800 1.686 19.678 1.00 0.00 O ATOM 0 H GLU B 54 -9.174 6.023 19.471 1.00 0.00 H new ATOM 0 HA GLU B 54 -11.579 6.459 21.149 1.00 0.00 H new ATOM 0 HB2 GLU B 54 -9.754 4.053 20.824 1.00 0.00 H new ATOM 0 HB3 GLU B 54 -10.758 4.272 22.244 1.00 0.00 H new ATOM 0 HG2 GLU B 54 -12.784 4.442 20.754 1.00 0.00 H new ATOM 0 HG3 GLU B 54 -11.762 4.152 19.360 1.00 0.00 H new ATOM 185 N LEU B 55 -8.459 7.076 21.652 1.00 0.00 N ATOM 186 CA LEU B 55 -7.529 7.726 22.555 1.00 0.00 C ATOM 187 C LEU B 55 -7.775 9.238 22.577 1.00 0.00 C ATOM 188 O LEU B 55 -7.660 9.861 23.632 1.00 0.00 O ATOM 189 CB LEU B 55 -6.089 7.341 22.169 1.00 0.00 C ATOM 190 CG LEU B 55 -5.308 6.775 23.363 1.00 0.00 C ATOM 191 CD1 LEU B 55 -3.879 6.447 22.935 1.00 0.00 C ATOM 192 CD2 LEU B 55 -5.272 7.712 24.570 1.00 0.00 C ATOM 0 H LEU B 55 -8.119 6.985 20.695 1.00 0.00 H new ATOM 0 HA LEU B 55 -7.688 7.383 23.577 1.00 0.00 H new ATOM 0 HB2 LEU B 55 -6.113 6.602 21.368 1.00 0.00 H new ATOM 0 HB3 LEU B 55 -5.571 8.217 21.779 1.00 0.00 H new ATOM 0 HG LEU B 55 -5.836 5.875 23.678 1.00 0.00 H new ATOM 0 HD11 LEU B 55 -3.328 6.045 23.785 1.00 0.00 H new ATOM 0 HD12 LEU B 55 -3.900 5.708 22.134 1.00 0.00 H new ATOM 0 HD13 LEU B 55 -3.388 7.353 22.580 1.00 0.00 H new ATOM 0 HD21 LEU B 55 -4.704 7.247 25.375 1.00 0.00 H new ATOM 0 HD22 LEU B 55 -4.798 8.652 24.287 1.00 0.00 H new ATOM 0 HD23 LEU B 55 -6.289 7.907 24.910 1.00 0.00 H new ATOM 204 N ARG B 56 -8.113 9.829 21.422 1.00 0.00 N ATOM 205 CA ARG B 56 -8.523 11.227 21.312 1.00 0.00 C ATOM 206 C ARG B 56 -9.166 11.475 19.939 1.00 0.00 C ATOM 207 O ARG B 56 -8.475 11.880 19.005 1.00 0.00 O ATOM 208 CB ARG B 56 -7.318 12.156 21.516 1.00 0.00 C ATOM 209 CG ARG B 56 -7.738 13.620 21.680 1.00 0.00 C ATOM 210 CD ARG B 56 -8.535 13.847 22.968 1.00 0.00 C ATOM 211 NE ARG B 56 -7.756 13.466 24.152 1.00 0.00 N ATOM 212 CZ ARG B 56 -8.266 13.315 25.378 1.00 0.00 C ATOM 213 NH1 ARG B 56 -9.561 13.524 25.610 1.00 0.00 N ATOM 214 NH2 ARG B 56 -7.475 12.952 26.385 1.00 0.00 N ATOM 0 H ARG B 56 -8.108 9.338 20.528 1.00 0.00 H new ATOM 0 HA ARG B 56 -9.256 11.443 22.089 1.00 0.00 H new ATOM 0 HB2 ARG B 56 -6.762 11.838 22.398 1.00 0.00 H new ATOM 0 HB3 ARG B 56 -6.644 12.066 20.664 1.00 0.00 H new ATOM 0 HG2 ARG B 56 -6.851 14.253 21.686 1.00 0.00 H new ATOM 0 HG3 ARG B 56 -8.340 13.923 20.823 1.00 0.00 H new ATOM 0 HD2 ARG B 56 -8.821 14.896 23.041 1.00 0.00 H new ATOM 0 HD3 ARG B 56 -9.457 13.267 22.935 1.00 0.00 H new ATOM 0 HE ARG B 56 -6.756 13.305 24.031 1.00 0.00 H new ATOM 0 HH11 ARG B 56 -10.177 13.803 24.847 1.00 0.00 H new ATOM 0 HH12 ARG B 56 -9.936 13.405 26.551 1.00 0.00 H new ATOM 0 HH21 ARG B 56 -6.482 12.790 26.220 1.00 0.00 H new ATOM 0 HH22 ARG B 56 -7.862 12.836 27.322 1.00 0.00 H new ATOM 228 N PRO B 57 -10.478 11.243 19.794 1.00 0.00 N ATOM 229 CA PRO B 57 -11.196 11.396 18.534 1.00 0.00 C ATOM 230 C PRO B 57 -11.433 12.854 18.132 1.00 0.00 C ATOM 231 O PRO B 57 -12.043 13.106 17.095 1.00 0.00 O ATOM 232 CB PRO B 57 -12.534 10.690 18.760 1.00 0.00 C ATOM 233 CG PRO B 57 -12.777 10.893 20.253 1.00 0.00 C ATOM 234 CD PRO B 57 -11.373 10.797 20.847 1.00 0.00 C ATOM 0 HA PRO B 57 -10.610 10.975 17.717 1.00 0.00 H new ATOM 0 HB2 PRO B 57 -13.329 11.129 18.158 1.00 0.00 H new ATOM 0 HB3 PRO B 57 -12.483 9.633 18.499 1.00 0.00 H new ATOM 0 HG2 PRO B 57 -13.237 11.859 20.459 1.00 0.00 H new ATOM 0 HG3 PRO B 57 -13.441 10.131 20.661 1.00 0.00 H new ATOM 0 HD2 PRO B 57 -11.278 11.423 21.735 1.00 0.00 H new ATOM 0 HD3 PRO B 57 -11.144 9.776 21.151 1.00 0.00 H new ATOM 242 N GLY B 58 -10.965 13.817 18.931 1.00 0.00 N ATOM 243 CA GLY B 58 -11.189 15.233 18.675 1.00 0.00 C ATOM 244 C GLY B 58 -10.219 15.795 17.640 1.00 0.00 C ATOM 245 O GLY B 58 -9.365 16.614 17.981 1.00 0.00 O ATOM 0 H GLY B 58 -10.420 13.631 19.773 1.00 0.00 H new ATOM 0 HA2 GLY B 58 -12.212 15.380 18.328 1.00 0.00 H new ATOM 0 HA3 GLY B 58 -11.085 15.789 19.607 1.00 0.00 H new ATOM 249 N LEU B 59 -10.344 15.362 16.384 1.00 0.00 N ATOM 250 CA LEU B 59 -9.475 15.790 15.304 1.00 0.00 C ATOM 251 C LEU B 59 -10.256 15.997 14.008 1.00 0.00 C ATOM 252 O LEU B 59 -11.482 15.896 13.985 1.00 0.00 O ATOM 253 CB LEU B 59 -8.394 14.729 15.124 1.00 0.00 C ATOM 254 CG LEU B 59 -8.945 13.310 15.237 1.00 0.00 C ATOM 255 CD1 LEU B 59 -10.008 13.015 14.185 1.00 0.00 C ATOM 256 CD2 LEU B 59 -7.767 12.379 15.031 1.00 0.00 C ATOM 0 H LEU B 59 -11.061 14.698 16.093 1.00 0.00 H new ATOM 0 HA LEU B 59 -9.024 16.750 15.554 1.00 0.00 H new ATOM 0 HB2 LEU B 59 -7.923 14.856 14.149 1.00 0.00 H new ATOM 0 HB3 LEU B 59 -7.617 14.875 15.875 1.00 0.00 H new ATOM 0 HG LEU B 59 -9.421 13.178 16.209 1.00 0.00 H new ATOM 0 HD11 LEU B 59 -10.368 11.994 14.308 1.00 0.00 H new ATOM 0 HD12 LEU B 59 -10.840 13.710 14.303 1.00 0.00 H new ATOM 0 HD13 LEU B 59 -9.577 13.131 13.190 1.00 0.00 H new ATOM 0 HD21 LEU B 59 -8.104 11.345 15.102 1.00 0.00 H new ATOM 0 HD22 LEU B 59 -7.334 12.553 14.046 1.00 0.00 H new ATOM 0 HD23 LEU B 59 -7.015 12.569 15.797 1.00 0.00 H new ATOM 268 N LYS B 60 -9.522 16.289 12.930 1.00 0.00 N ATOM 269 CA LYS B 60 -10.080 16.500 11.602 1.00 0.00 C ATOM 270 C LYS B 60 -9.124 15.971 10.534 1.00 0.00 C ATOM 271 O LYS B 60 -8.053 16.541 10.340 1.00 0.00 O ATOM 272 CB LYS B 60 -10.313 17.994 11.379 1.00 0.00 C ATOM 273 CG LYS B 60 -11.370 18.567 12.328 1.00 0.00 C ATOM 274 CD LYS B 60 -11.381 20.093 12.259 1.00 0.00 C ATOM 275 CE LYS B 60 -10.058 20.616 12.817 1.00 0.00 C ATOM 276 NZ LYS B 60 -10.035 22.090 12.853 1.00 0.00 N ATOM 0 H LYS B 60 -8.507 16.386 12.962 1.00 0.00 H new ATOM 0 HA LYS B 60 -11.026 15.963 11.528 1.00 0.00 H new ATOM 0 HB2 LYS B 60 -9.374 18.530 11.518 1.00 0.00 H new ATOM 0 HB3 LYS B 60 -10.625 18.161 10.348 1.00 0.00 H new ATOM 0 HG2 LYS B 60 -12.353 18.178 12.064 1.00 0.00 H new ATOM 0 HG3 LYS B 60 -11.164 18.245 13.349 1.00 0.00 H new ATOM 0 HD2 LYS B 60 -11.514 20.424 11.229 1.00 0.00 H new ATOM 0 HD3 LYS B 60 -12.218 20.492 12.833 1.00 0.00 H new ATOM 0 HE2 LYS B 60 -9.905 20.223 13.822 1.00 0.00 H new ATOM 0 HE3 LYS B 60 -9.233 20.252 12.204 1.00 0.00 H new ATOM 0 HZ1 LYS B 60 -9.124 22.414 13.237 1.00 0.00 H new ATOM 0 HZ2 LYS B 60 -10.157 22.463 11.890 1.00 0.00 H new ATOM 0 HZ3 LYS B 60 -10.807 22.435 13.458 1.00 0.00 H new ATOM 290 N TYR B 61 -9.493 14.893 9.838 1.00 0.00 N ATOM 291 CA TYR B 61 -8.671 14.369 8.755 1.00 0.00 C ATOM 292 C TYR B 61 -8.973 15.082 7.444 1.00 0.00 C ATOM 293 O TYR B 61 -10.068 15.605 7.238 1.00 0.00 O ATOM 294 CB TYR B 61 -8.909 12.867 8.588 1.00 0.00 C ATOM 295 CG TYR B 61 -8.252 12.031 9.663 1.00 0.00 C ATOM 296 CD1 TYR B 61 -8.814 11.966 10.943 1.00 0.00 C ATOM 297 CD2 TYR B 61 -7.074 11.326 9.377 1.00 0.00 C ATOM 298 CE1 TYR B 61 -8.197 11.206 11.946 1.00 0.00 C ATOM 299 CE2 TYR B 61 -6.468 10.533 10.361 1.00 0.00 C ATOM 300 CZ TYR B 61 -7.029 10.473 11.655 1.00 0.00 C ATOM 301 OH TYR B 61 -6.440 9.709 12.617 1.00 0.00 O ATOM 0 H TYR B 61 -10.353 14.371 10.007 1.00 0.00 H new ATOM 0 HA TYR B 61 -7.627 14.544 9.013 1.00 0.00 H new ATOM 0 HB2 TYR B 61 -9.982 12.674 8.593 1.00 0.00 H new ATOM 0 HB3 TYR B 61 -8.533 12.553 7.614 1.00 0.00 H new ATOM 0 HD1 TYR B 61 -9.726 12.503 11.159 1.00 0.00 H new ATOM 0 HD2 TYR B 61 -6.632 11.394 8.394 1.00 0.00 H new ATOM 0 HE1 TYR B 61 -8.616 11.182 12.941 1.00 0.00 H new ATOM 0 HE2 TYR B 61 -5.576 9.970 10.130 1.00 0.00 H new ATOM 0 HH TYR B 61 -7.123 9.386 13.241 1.00 0.00 H new ATOM 311 N ASP B 62 -7.975 15.088 6.559 1.00 0.00 N ATOM 312 CA ASP B 62 -8.089 15.633 5.218 1.00 0.00 C ATOM 313 C ASP B 62 -7.322 14.756 4.231 1.00 0.00 C ATOM 314 O ASP B 62 -6.096 14.705 4.264 1.00 0.00 O ATOM 315 CB ASP B 62 -7.575 17.073 5.178 1.00 0.00 C ATOM 316 CG ASP B 62 -8.518 18.030 5.901 1.00 0.00 C ATOM 317 OD1 ASP B 62 -9.577 18.344 5.314 1.00 0.00 O ATOM 318 OD2 ASP B 62 -8.174 18.440 7.031 1.00 0.00 O ATOM 0 H ASP B 62 -7.052 14.706 6.764 1.00 0.00 H new ATOM 0 HA ASP B 62 -9.140 15.642 4.930 1.00 0.00 H new ATOM 0 HB2 ASP B 62 -6.587 17.120 5.637 1.00 0.00 H new ATOM 0 HB3 ASP B 62 -7.460 17.390 4.141 1.00 0.00 H new ATOM 323 N PHE B 63 -8.045 14.064 3.348 1.00 0.00 N ATOM 324 CA PHE B 63 -7.446 13.276 2.281 1.00 0.00 C ATOM 325 C PHE B 63 -6.784 14.198 1.258 1.00 0.00 C ATOM 326 O PHE B 63 -7.253 15.312 1.033 1.00 0.00 O ATOM 327 CB PHE B 63 -8.554 12.466 1.610 1.00 0.00 C ATOM 328 CG PHE B 63 -8.189 11.890 0.259 1.00 0.00 C ATOM 329 CD1 PHE B 63 -7.502 10.673 0.165 1.00 0.00 C ATOM 330 CD2 PHE B 63 -8.544 12.582 -0.910 1.00 0.00 C ATOM 331 CE1 PHE B 63 -7.172 10.151 -1.092 1.00 0.00 C ATOM 332 CE2 PHE B 63 -8.213 12.059 -2.167 1.00 0.00 C ATOM 333 CZ PHE B 63 -7.527 10.841 -2.260 1.00 0.00 C ATOM 0 H PHE B 63 -9.065 14.037 3.357 1.00 0.00 H new ATOM 0 HA PHE B 63 -6.684 12.611 2.688 1.00 0.00 H new ATOM 0 HB2 PHE B 63 -8.840 11.649 2.273 1.00 0.00 H new ATOM 0 HB3 PHE B 63 -9.431 13.103 1.493 1.00 0.00 H new ATOM 0 HD1 PHE B 63 -7.227 10.137 1.062 1.00 0.00 H new ATOM 0 HD2 PHE B 63 -9.074 13.520 -0.840 1.00 0.00 H new ATOM 0 HE1 PHE B 63 -6.642 9.213 -1.162 1.00 0.00 H new ATOM 0 HE2 PHE B 63 -8.487 12.595 -3.064 1.00 0.00 H new ATOM 0 HZ PHE B 63 -7.272 10.435 -3.228 1.00 0.00 H new ATOM 343 N LEU B 64 -5.696 13.725 0.643 1.00 0.00 N ATOM 344 CA LEU B 64 -4.984 14.447 -0.398 1.00 0.00 C ATOM 345 C LEU B 64 -4.774 13.545 -1.618 1.00 0.00 C ATOM 346 O LEU B 64 -4.802 12.314 -1.519 1.00 0.00 O ATOM 347 CB LEU B 64 -3.638 14.973 0.117 1.00 0.00 C ATOM 348 CG LEU B 64 -3.675 16.292 0.906 1.00 0.00 C ATOM 349 CD1 LEU B 64 -4.606 17.337 0.292 1.00 0.00 C ATOM 350 CD2 LEU B 64 -4.096 16.063 2.351 1.00 0.00 C ATOM 0 H LEU B 64 -5.285 12.817 0.862 1.00 0.00 H new ATOM 0 HA LEU B 64 -5.589 15.304 -0.693 1.00 0.00 H new ATOM 0 HB2 LEU B 64 -3.193 14.207 0.752 1.00 0.00 H new ATOM 0 HB3 LEU B 64 -2.973 15.104 -0.737 1.00 0.00 H new ATOM 0 HG LEU B 64 -2.656 16.676 0.866 1.00 0.00 H new ATOM 0 HD11 LEU B 64 -4.585 18.243 0.897 1.00 0.00 H new ATOM 0 HD12 LEU B 64 -4.275 17.569 -0.720 1.00 0.00 H new ATOM 0 HD13 LEU B 64 -5.623 16.945 0.260 1.00 0.00 H new ATOM 0 HD21 LEU B 64 -4.112 17.016 2.881 1.00 0.00 H new ATOM 0 HD22 LEU B 64 -5.091 15.618 2.374 1.00 0.00 H new ATOM 0 HD23 LEU B 64 -3.387 15.391 2.834 1.00 0.00 H new ATOM 362 N SER B 65 -4.566 14.204 -2.764 1.00 0.00 N ATOM 363 CA SER B 65 -4.569 13.643 -4.109 1.00 0.00 C ATOM 364 C SER B 65 -3.658 12.434 -4.323 1.00 0.00 C ATOM 365 O SER B 65 -2.885 12.038 -3.454 1.00 0.00 O ATOM 366 CB SER B 65 -4.208 14.747 -5.104 1.00 0.00 C ATOM 367 OG SER B 65 -5.087 15.841 -4.946 1.00 0.00 O ATOM 0 H SER B 65 -4.380 15.207 -2.771 1.00 0.00 H new ATOM 0 HA SER B 65 -5.577 13.261 -4.269 1.00 0.00 H new ATOM 0 HB2 SER B 65 -3.179 15.070 -4.945 1.00 0.00 H new ATOM 0 HB3 SER B 65 -4.268 14.365 -6.123 1.00 0.00 H new ATOM 0 HG SER B 65 -4.850 16.546 -5.584 1.00 0.00 H new ATOM 373 N GLU B 66 -3.768 11.852 -5.520 1.00 0.00 N ATOM 374 CA GLU B 66 -3.080 10.630 -5.909 1.00 0.00 C ATOM 375 C GLU B 66 -2.047 10.875 -7.008 1.00 0.00 C ATOM 376 O GLU B 66 -1.942 11.977 -7.545 1.00 0.00 O ATOM 377 CB GLU B 66 -4.117 9.585 -6.342 1.00 0.00 C ATOM 378 CG GLU B 66 -5.230 10.133 -7.243 1.00 0.00 C ATOM 379 CD GLU B 66 -4.705 10.833 -8.495 1.00 0.00 C ATOM 380 OE1 GLU B 66 -4.128 10.129 -9.352 1.00 0.00 O ATOM 381 OE2 GLU B 66 -4.887 12.068 -8.581 1.00 0.00 O ATOM 0 H GLU B 66 -4.356 12.233 -6.262 1.00 0.00 H new ATOM 0 HA GLU B 66 -2.526 10.256 -5.048 1.00 0.00 H new ATOM 0 HB2 GLU B 66 -3.605 8.779 -6.867 1.00 0.00 H new ATOM 0 HB3 GLU B 66 -4.569 9.149 -5.451 1.00 0.00 H new ATOM 0 HG2 GLU B 66 -5.883 9.313 -7.541 1.00 0.00 H new ATOM 0 HG3 GLU B 66 -5.838 10.834 -6.671 1.00 0.00 H new ATOM 388 N SER B 67 -1.282 9.829 -7.338 1.00 0.00 N ATOM 389 CA SER B 67 -0.284 9.863 -8.396 1.00 0.00 C ATOM 390 C SER B 67 0.001 8.444 -8.895 1.00 0.00 C ATOM 391 O SER B 67 -0.518 7.474 -8.344 1.00 0.00 O ATOM 392 CB SER B 67 0.995 10.506 -7.854 1.00 0.00 C ATOM 393 OG SER B 67 1.917 10.726 -8.901 1.00 0.00 O ATOM 0 H SER B 67 -1.345 8.926 -6.868 1.00 0.00 H new ATOM 0 HA SER B 67 -0.657 10.451 -9.234 1.00 0.00 H new ATOM 0 HB2 SER B 67 0.756 11.451 -7.367 1.00 0.00 H new ATOM 0 HB3 SER B 67 1.441 9.861 -7.097 1.00 0.00 H new ATOM 0 HG SER B 67 2.729 11.139 -8.540 1.00 0.00 H new ATOM 399 N GLY B 68 0.826 8.327 -9.940 1.00 0.00 N ATOM 400 CA GLY B 68 1.233 7.052 -10.514 1.00 0.00 C ATOM 401 C GLY B 68 0.153 6.418 -11.384 1.00 0.00 C ATOM 402 O GLY B 68 -0.958 6.936 -11.501 1.00 0.00 O ATOM 0 H GLY B 68 1.234 9.132 -10.415 1.00 0.00 H new ATOM 0 HA2 GLY B 68 2.133 7.200 -11.111 1.00 0.00 H new ATOM 0 HA3 GLY B 68 1.494 6.364 -9.709 1.00 0.00 H new ATOM 406 N GLU B 69 0.496 5.281 -11.998 1.00 0.00 N ATOM 407 CA GLU B 69 -0.424 4.509 -12.821 1.00 0.00 C ATOM 408 C GLU B 69 -1.314 3.632 -11.939 1.00 0.00 C ATOM 409 O GLU B 69 -1.100 3.542 -10.733 1.00 0.00 O ATOM 410 CB GLU B 69 0.373 3.639 -13.794 1.00 0.00 C ATOM 411 CG GLU B 69 1.222 4.489 -14.742 1.00 0.00 C ATOM 412 CD GLU B 69 0.359 5.431 -15.579 1.00 0.00 C ATOM 413 OE1 GLU B 69 -0.451 4.914 -16.381 1.00 0.00 O ATOM 414 OE2 GLU B 69 0.515 6.661 -15.410 1.00 0.00 O ATOM 0 H GLU B 69 1.428 4.872 -11.934 1.00 0.00 H new ATOM 0 HA GLU B 69 -1.061 5.191 -13.385 1.00 0.00 H new ATOM 0 HB2 GLU B 69 1.019 2.963 -13.234 1.00 0.00 H new ATOM 0 HB3 GLU B 69 -0.311 3.019 -14.374 1.00 0.00 H new ATOM 0 HG2 GLU B 69 1.941 5.070 -14.165 1.00 0.00 H new ATOM 0 HG3 GLU B 69 1.795 3.837 -15.402 1.00 0.00 H new ATOM 421 N SER B 70 -2.316 2.978 -12.530 1.00 0.00 N ATOM 422 CA SER B 70 -3.277 2.167 -11.788 1.00 0.00 C ATOM 423 C SER B 70 -2.651 0.926 -11.150 1.00 0.00 C ATOM 424 O SER B 70 -3.296 0.279 -10.328 1.00 0.00 O ATOM 425 CB SER B 70 -4.396 1.729 -12.732 1.00 0.00 C ATOM 426 OG SER B 70 -4.979 2.862 -13.343 1.00 0.00 O ATOM 0 H SER B 70 -2.482 2.997 -13.536 1.00 0.00 H new ATOM 0 HA SER B 70 -3.660 2.787 -10.978 1.00 0.00 H new ATOM 0 HB2 SER B 70 -3.999 1.058 -13.494 1.00 0.00 H new ATOM 0 HB3 SER B 70 -5.153 1.173 -12.180 1.00 0.00 H new ATOM 0 HG SER B 70 -5.694 2.575 -13.948 1.00 0.00 H new ATOM 432 N HIS B 71 -1.411 0.585 -11.515 1.00 0.00 N ATOM 433 CA HIS B 71 -0.731 -0.606 -11.016 1.00 0.00 C ATOM 434 C HIS B 71 0.407 -0.250 -10.057 1.00 0.00 C ATOM 435 O HIS B 71 1.071 -1.138 -9.525 1.00 0.00 O ATOM 436 CB HIS B 71 -0.205 -1.408 -12.207 1.00 0.00 C ATOM 437 CG HIS B 71 0.730 -0.611 -13.078 1.00 0.00 C ATOM 438 ND1 HIS B 71 0.364 0.185 -14.142 1.00 0.00 N ATOM 439 CD2 HIS B 71 2.091 -0.541 -12.953 1.00 0.00 C ATOM 440 CE1 HIS B 71 1.488 0.729 -14.640 1.00 0.00 C ATOM 441 NE2 HIS B 71 2.566 0.315 -13.951 1.00 0.00 N ATOM 0 H HIS B 71 -0.851 1.133 -12.168 1.00 0.00 H new ATOM 0 HA HIS B 71 -1.443 -1.207 -10.450 1.00 0.00 H new ATOM 0 HB2 HIS B 71 0.313 -2.295 -11.842 1.00 0.00 H new ATOM 0 HB3 HIS B 71 -1.047 -1.754 -12.807 1.00 0.00 H new ATOM 0 HD2 HIS B 71 2.690 -1.055 -12.216 1.00 0.00 H new ATOM 0 HE1 HIS B 71 1.521 1.407 -15.480 1.00 0.00 H new ATOM 0 HE2 HIS B 71 3.538 0.574 -14.123 1.00 0.00 H new ATOM 449 N ALA B 72 0.628 1.048 -9.840 1.00 0.00 N ATOM 450 CA ALA B 72 1.662 1.569 -8.960 1.00 0.00 C ATOM 451 C ALA B 72 1.124 2.791 -8.215 1.00 0.00 C ATOM 452 O ALA B 72 1.890 3.606 -7.701 1.00 0.00 O ATOM 453 CB ALA B 72 2.892 1.922 -9.797 1.00 0.00 C ATOM 0 H ALA B 72 0.075 1.780 -10.286 1.00 0.00 H new ATOM 0 HA ALA B 72 1.949 0.822 -8.220 1.00 0.00 H new ATOM 0 HB1 ALA B 72 3.674 2.314 -9.147 1.00 0.00 H new ATOM 0 HB2 ALA B 72 3.256 1.028 -10.304 1.00 0.00 H new ATOM 0 HB3 ALA B 72 2.624 2.676 -10.537 1.00 0.00 H new ATOM 459 N LYS B 73 -0.208 2.905 -8.169 1.00 0.00 N ATOM 460 CA LYS B 73 -0.926 4.066 -7.666 1.00 0.00 C ATOM 461 C LYS B 73 -0.540 4.404 -6.230 1.00 0.00 C ATOM 462 O LYS B 73 -0.091 3.541 -5.475 1.00 0.00 O ATOM 463 CB LYS B 73 -2.428 3.778 -7.769 1.00 0.00 C ATOM 464 CG LYS B 73 -3.258 5.059 -7.862 1.00 0.00 C ATOM 465 CD LYS B 73 -3.100 5.698 -9.243 1.00 0.00 C ATOM 466 CE LYS B 73 -3.747 7.081 -9.252 1.00 0.00 C ATOM 467 NZ LYS B 73 -3.583 7.730 -10.564 1.00 0.00 N ATOM 0 H LYS B 73 -0.830 2.164 -8.493 1.00 0.00 H new ATOM 0 HA LYS B 73 -0.661 4.935 -8.267 1.00 0.00 H new ATOM 0 HB2 LYS B 73 -2.618 3.160 -8.646 1.00 0.00 H new ATOM 0 HB3 LYS B 73 -2.746 3.203 -6.899 1.00 0.00 H new ATOM 0 HG2 LYS B 73 -4.308 4.834 -7.677 1.00 0.00 H new ATOM 0 HG3 LYS B 73 -2.942 5.762 -7.091 1.00 0.00 H new ATOM 0 HD2 LYS B 73 -2.043 5.780 -9.497 1.00 0.00 H new ATOM 0 HD3 LYS B 73 -3.562 5.066 -10.001 1.00 0.00 H new ATOM 0 HE2 LYS B 73 -4.807 6.992 -9.016 1.00 0.00 H new ATOM 0 HE3 LYS B 73 -3.299 7.702 -8.476 1.00 0.00 H new ATOM 0 HZ1 LYS B 73 -3.696 8.759 -10.459 1.00 0.00 H new ATOM 0 HZ2 LYS B 73 -2.635 7.522 -10.938 1.00 0.00 H new ATOM 0 HZ3 LYS B 73 -4.302 7.368 -11.223 1.00 0.00 H new ATOM 481 N SER B 74 -0.720 5.672 -5.860 1.00 0.00 N ATOM 482 CA SER B 74 -0.505 6.143 -4.502 1.00 0.00 C ATOM 483 C SER B 74 -1.552 7.190 -4.143 1.00 0.00 C ATOM 484 O SER B 74 -2.165 7.794 -5.020 1.00 0.00 O ATOM 485 CB SER B 74 0.903 6.723 -4.365 1.00 0.00 C ATOM 486 OG SER B 74 1.075 7.805 -5.257 1.00 0.00 O ATOM 0 H SER B 74 -1.022 6.403 -6.504 1.00 0.00 H new ATOM 0 HA SER B 74 -0.602 5.304 -3.813 1.00 0.00 H new ATOM 0 HB2 SER B 74 1.068 7.057 -3.341 1.00 0.00 H new ATOM 0 HB3 SER B 74 1.644 5.951 -4.572 1.00 0.00 H new ATOM 0 HG SER B 74 1.980 8.169 -5.159 1.00 0.00 H new ATOM 492 N PHE B 75 -1.747 7.394 -2.841 1.00 0.00 N ATOM 493 CA PHE B 75 -2.709 8.327 -2.280 1.00 0.00 C ATOM 494 C PHE B 75 -2.125 8.891 -0.995 1.00 0.00 C ATOM 495 O PHE B 75 -1.099 8.400 -0.524 1.00 0.00 O ATOM 496 CB PHE B 75 -4.015 7.589 -1.971 1.00 0.00 C ATOM 497 CG PHE B 75 -4.578 6.835 -3.149 1.00 0.00 C ATOM 498 CD1 PHE B 75 -4.076 5.564 -3.460 1.00 0.00 C ATOM 499 CD2 PHE B 75 -5.591 7.400 -3.935 1.00 0.00 C ATOM 500 CE1 PHE B 75 -4.562 4.868 -4.572 1.00 0.00 C ATOM 501 CE2 PHE B 75 -6.083 6.704 -5.047 1.00 0.00 C ATOM 502 CZ PHE B 75 -5.562 5.443 -5.370 1.00 0.00 C ATOM 0 H PHE B 75 -1.218 6.894 -2.127 1.00 0.00 H new ATOM 0 HA PHE B 75 -2.916 9.131 -2.986 1.00 0.00 H new ATOM 0 HB2 PHE B 75 -3.842 6.890 -1.152 1.00 0.00 H new ATOM 0 HB3 PHE B 75 -4.756 8.309 -1.624 1.00 0.00 H new ATOM 0 HD1 PHE B 75 -3.312 5.120 -2.839 1.00 0.00 H new ATOM 0 HD2 PHE B 75 -5.992 8.371 -3.684 1.00 0.00 H new ATOM 0 HE1 PHE B 75 -4.169 3.892 -4.815 1.00 0.00 H new ATOM 0 HE2 PHE B 75 -6.863 7.138 -5.655 1.00 0.00 H new ATOM 0 HZ PHE B 75 -5.932 4.913 -6.235 1.00 0.00 H new ATOM 512 N VAL B 76 -2.753 9.914 -0.412 1.00 0.00 N ATOM 513 CA VAL B 76 -2.257 10.391 0.869 1.00 0.00 C ATOM 514 C VAL B 76 -3.390 10.936 1.724 1.00 0.00 C ATOM 515 O VAL B 76 -4.440 11.330 1.223 1.00 0.00 O ATOM 516 CB VAL B 76 -1.109 11.393 0.641 1.00 0.00 C ATOM 517 CG1 VAL B 76 -1.357 12.291 -0.568 1.00 0.00 C ATOM 518 CG2 VAL B 76 -0.820 12.266 1.862 1.00 0.00 C ATOM 0 H VAL B 76 -3.565 10.404 -0.787 1.00 0.00 H new ATOM 0 HA VAL B 76 -1.841 9.560 1.438 1.00 0.00 H new ATOM 0 HB VAL B 76 -0.233 10.772 0.452 1.00 0.00 H new ATOM 0 HG11 VAL B 76 -0.521 12.980 -0.687 1.00 0.00 H new ATOM 0 HG12 VAL B 76 -1.452 11.677 -1.464 1.00 0.00 H new ATOM 0 HG13 VAL B 76 -2.275 12.858 -0.418 1.00 0.00 H new ATOM 0 HG21 VAL B 76 -0.002 12.949 1.635 1.00 0.00 H new ATOM 0 HG22 VAL B 76 -1.711 12.839 2.118 1.00 0.00 H new ATOM 0 HG23 VAL B 76 -0.541 11.633 2.704 1.00 0.00 H new ATOM 528 N MET B 77 -3.155 10.951 3.035 1.00 0.00 N ATOM 529 CA MET B 77 -4.044 11.533 4.019 1.00 0.00 C ATOM 530 C MET B 77 -3.239 12.535 4.829 1.00 0.00 C ATOM 531 O MET B 77 -2.017 12.431 4.934 1.00 0.00 O ATOM 532 CB MET B 77 -4.549 10.452 4.980 1.00 0.00 C ATOM 533 CG MET B 77 -5.526 9.466 4.341 1.00 0.00 C ATOM 534 SD MET B 77 -7.066 10.191 3.733 1.00 0.00 S ATOM 535 CE MET B 77 -7.713 10.915 5.262 1.00 0.00 C ATOM 0 H MET B 77 -2.314 10.545 3.446 1.00 0.00 H new ATOM 0 HA MET B 77 -4.892 12.000 3.518 1.00 0.00 H new ATOM 0 HB2 MET B 77 -3.695 9.900 5.372 1.00 0.00 H new ATOM 0 HB3 MET B 77 -5.035 10.932 5.829 1.00 0.00 H new ATOM 0 HG2 MET B 77 -5.024 8.969 3.510 1.00 0.00 H new ATOM 0 HG3 MET B 77 -5.770 8.696 5.073 1.00 0.00 H new ATOM 0 HE1 MET B 77 -8.793 10.775 5.302 1.00 0.00 H new ATOM 0 HE2 MET B 77 -7.252 10.426 6.120 1.00 0.00 H new ATOM 0 HE3 MET B 77 -7.484 11.980 5.286 1.00 0.00 H new ATOM 545 N SER B 78 -3.937 13.507 5.404 1.00 0.00 N ATOM 546 CA SER B 78 -3.368 14.394 6.396 1.00 0.00 C ATOM 547 C SER B 78 -4.350 14.506 7.550 1.00 0.00 C ATOM 548 O SER B 78 -5.491 14.057 7.440 1.00 0.00 O ATOM 549 CB SER B 78 -3.053 15.756 5.779 1.00 0.00 C ATOM 550 OG SER B 78 -4.245 16.412 5.409 1.00 0.00 O ATOM 0 H SER B 78 -4.916 13.698 5.191 1.00 0.00 H new ATOM 0 HA SER B 78 -2.425 13.995 6.769 1.00 0.00 H new ATOM 0 HB2 SER B 78 -2.500 16.367 6.492 1.00 0.00 H new ATOM 0 HB3 SER B 78 -2.414 15.628 4.905 1.00 0.00 H new ATOM 0 HG SER B 78 -4.851 15.772 4.980 1.00 0.00 H new ATOM 556 N VAL B 79 -3.922 15.102 8.661 1.00 0.00 N ATOM 557 CA VAL B 79 -4.809 15.274 9.797 1.00 0.00 C ATOM 558 C VAL B 79 -4.485 16.577 10.506 1.00 0.00 C ATOM 559 O VAL B 79 -3.383 17.106 10.374 1.00 0.00 O ATOM 560 CB VAL B 79 -4.682 14.108 10.793 1.00 0.00 C ATOM 561 CG1 VAL B 79 -6.016 13.871 11.497 1.00 0.00 C ATOM 562 CG2 VAL B 79 -4.142 12.810 10.197 1.00 0.00 C ATOM 0 H VAL B 79 -2.979 15.468 8.793 1.00 0.00 H new ATOM 0 HA VAL B 79 -5.833 15.294 9.423 1.00 0.00 H new ATOM 0 HB VAL B 79 -3.927 14.418 11.515 1.00 0.00 H new ATOM 0 HG11 VAL B 79 -5.915 13.044 12.199 1.00 0.00 H new ATOM 0 HG12 VAL B 79 -6.308 14.772 12.037 1.00 0.00 H new ATOM 0 HG13 VAL B 79 -6.779 13.628 10.758 1.00 0.00 H new ATOM 0 HG21 VAL B 79 -4.088 12.048 10.974 1.00 0.00 H new ATOM 0 HG22 VAL B 79 -4.806 12.471 9.401 1.00 0.00 H new ATOM 0 HG23 VAL B 79 -3.146 12.983 9.789 1.00 0.00 H new ATOM 572 N VAL B 80 -5.458 17.086 11.260 1.00 0.00 N ATOM 573 CA VAL B 80 -5.268 18.209 12.158 1.00 0.00 C ATOM 574 C VAL B 80 -5.857 17.817 13.499 1.00 0.00 C ATOM 575 O VAL B 80 -7.071 17.678 13.643 1.00 0.00 O ATOM 576 CB VAL B 80 -5.910 19.490 11.624 1.00 0.00 C ATOM 577 CG1 VAL B 80 -5.708 20.610 12.646 1.00 0.00 C ATOM 578 CG2 VAL B 80 -5.266 19.906 10.304 1.00 0.00 C ATOM 0 H VAL B 80 -6.410 16.721 11.260 1.00 0.00 H new ATOM 0 HA VAL B 80 -4.205 18.430 12.253 1.00 0.00 H new ATOM 0 HB VAL B 80 -6.972 19.308 11.458 1.00 0.00 H new ATOM 0 HG11 VAL B 80 -6.163 21.528 12.274 1.00 0.00 H new ATOM 0 HG12 VAL B 80 -6.176 20.330 13.590 1.00 0.00 H new ATOM 0 HG13 VAL B 80 -4.641 20.771 12.803 1.00 0.00 H new ATOM 0 HG21 VAL B 80 -5.737 20.819 9.941 1.00 0.00 H new ATOM 0 HG22 VAL B 80 -4.202 20.083 10.458 1.00 0.00 H new ATOM 0 HG23 VAL B 80 -5.399 19.113 9.568 1.00 0.00 H new ATOM 588 N VAL B 81 -4.977 17.641 14.478 1.00 0.00 N ATOM 589 CA VAL B 81 -5.352 17.217 15.816 1.00 0.00 C ATOM 590 C VAL B 81 -4.589 18.068 16.825 1.00 0.00 C ATOM 591 O VAL B 81 -3.400 18.321 16.645 1.00 0.00 O ATOM 592 CB VAL B 81 -5.036 15.724 15.972 1.00 0.00 C ATOM 593 CG1 VAL B 81 -3.621 15.400 15.494 1.00 0.00 C ATOM 594 CG2 VAL B 81 -5.219 15.278 17.421 1.00 0.00 C ATOM 0 H VAL B 81 -3.975 17.791 14.361 1.00 0.00 H new ATOM 0 HA VAL B 81 -6.419 17.353 15.990 1.00 0.00 H new ATOM 0 HB VAL B 81 -5.739 15.174 15.346 1.00 0.00 H new ATOM 0 HG11 VAL B 81 -3.430 14.334 15.619 1.00 0.00 H new ATOM 0 HG12 VAL B 81 -3.523 15.666 14.441 1.00 0.00 H new ATOM 0 HG13 VAL B 81 -2.900 15.969 16.081 1.00 0.00 H new ATOM 0 HG21 VAL B 81 -4.989 14.216 17.507 1.00 0.00 H new ATOM 0 HG22 VAL B 81 -4.548 15.847 18.064 1.00 0.00 H new ATOM 0 HG23 VAL B 81 -6.250 15.452 17.728 1.00 0.00 H new ATOM 604 N ASP B 82 -5.266 18.514 17.888 1.00 0.00 N ATOM 605 CA ASP B 82 -4.675 19.372 18.912 1.00 0.00 C ATOM 606 C ASP B 82 -4.078 20.661 18.330 1.00 0.00 C ATOM 607 O ASP B 82 -3.365 21.388 19.020 1.00 0.00 O ATOM 608 CB ASP B 82 -3.656 18.549 19.709 1.00 0.00 C ATOM 609 CG ASP B 82 -3.056 19.324 20.881 1.00 0.00 C ATOM 610 OD1 ASP B 82 -3.844 19.768 21.746 1.00 0.00 O ATOM 611 OD2 ASP B 82 -1.812 19.464 20.898 1.00 0.00 O ATOM 0 H ASP B 82 -6.245 18.287 18.060 1.00 0.00 H new ATOM 0 HA ASP B 82 -5.458 19.715 19.588 1.00 0.00 H new ATOM 0 HB2 ASP B 82 -4.139 17.647 20.085 1.00 0.00 H new ATOM 0 HB3 ASP B 82 -2.855 18.228 19.043 1.00 0.00 H new ATOM 616 N GLY B 83 -4.363 20.954 17.057 1.00 0.00 N ATOM 617 CA GLY B 83 -3.834 22.116 16.357 1.00 0.00 C ATOM 618 C GLY B 83 -2.586 21.763 15.556 1.00 0.00 C ATOM 619 O GLY B 83 -2.128 22.562 14.741 1.00 0.00 O ATOM 0 H GLY B 83 -4.977 20.379 16.481 1.00 0.00 H new ATOM 0 HA2 GLY B 83 -4.596 22.518 15.689 1.00 0.00 H new ATOM 0 HA3 GLY B 83 -3.597 22.899 17.077 1.00 0.00 H new ATOM 623 N GLN B 84 -2.037 20.567 15.786 1.00 0.00 N ATOM 624 CA GLN B 84 -0.885 20.071 15.061 1.00 0.00 C ATOM 625 C GLN B 84 -1.340 19.550 13.698 1.00 0.00 C ATOM 626 O GLN B 84 -2.539 19.439 13.449 1.00 0.00 O ATOM 627 CB GLN B 84 -0.225 18.953 15.876 1.00 0.00 C ATOM 628 CG GLN B 84 0.192 19.466 17.254 1.00 0.00 C ATOM 629 CD GLN B 84 0.838 18.378 18.102 1.00 0.00 C ATOM 630 OE1 GLN B 84 1.739 17.677 17.650 1.00 0.00 O ATOM 631 NE2 GLN B 84 0.384 18.226 19.343 1.00 0.00 N ATOM 0 H GLN B 84 -2.390 19.917 16.489 1.00 0.00 H new ATOM 0 HA GLN B 84 -0.159 20.869 14.907 1.00 0.00 H new ATOM 0 HB2 GLN B 84 -0.918 18.119 15.987 1.00 0.00 H new ATOM 0 HB3 GLN B 84 0.647 18.574 15.344 1.00 0.00 H new ATOM 0 HG2 GLN B 84 0.890 20.294 17.135 1.00 0.00 H new ATOM 0 HG3 GLN B 84 -0.682 19.858 17.774 1.00 0.00 H new ATOM 0 HE21 GLN B 84 -0.366 18.825 19.689 1.00 0.00 H new ATOM 0 HE22 GLN B 84 0.786 17.511 19.949 1.00 0.00 H new ATOM 640 N PHE B 85 -0.393 19.230 12.814 1.00 0.00 N ATOM 641 CA PHE B 85 -0.709 18.731 11.483 1.00 0.00 C ATOM 642 C PHE B 85 0.142 17.506 11.167 1.00 0.00 C ATOM 643 O PHE B 85 1.304 17.436 11.566 1.00 0.00 O ATOM 644 CB PHE B 85 -0.461 19.838 10.456 1.00 0.00 C ATOM 645 CG PHE B 85 -0.585 19.378 9.019 1.00 0.00 C ATOM 646 CD1 PHE B 85 -1.839 19.345 8.395 1.00 0.00 C ATOM 647 CD2 PHE B 85 0.557 18.981 8.308 1.00 0.00 C ATOM 648 CE1 PHE B 85 -1.953 18.918 7.064 1.00 0.00 C ATOM 649 CE2 PHE B 85 0.445 18.555 6.978 1.00 0.00 C ATOM 650 CZ PHE B 85 -0.811 18.524 6.356 1.00 0.00 C ATOM 0 H PHE B 85 0.606 19.310 13.003 1.00 0.00 H new ATOM 0 HA PHE B 85 -1.758 18.437 11.443 1.00 0.00 H new ATOM 0 HB2 PHE B 85 -1.169 20.648 10.631 1.00 0.00 H new ATOM 0 HB3 PHE B 85 0.537 20.248 10.612 1.00 0.00 H new ATOM 0 HD1 PHE B 85 -2.720 19.649 8.940 1.00 0.00 H new ATOM 0 HD2 PHE B 85 1.525 19.004 8.787 1.00 0.00 H new ATOM 0 HE1 PHE B 85 -2.921 18.893 6.585 1.00 0.00 H new ATOM 0 HE2 PHE B 85 1.326 18.251 6.432 1.00 0.00 H new ATOM 0 HZ PHE B 85 -0.898 18.196 5.331 1.00 0.00 H new ATOM 660 N PHE B 86 -0.444 16.543 10.450 1.00 0.00 N ATOM 661 CA PHE B 86 0.245 15.312 10.081 1.00 0.00 C ATOM 662 C PHE B 86 -0.056 14.910 8.644 1.00 0.00 C ATOM 663 O PHE B 86 -0.980 15.434 8.028 1.00 0.00 O ATOM 664 CB PHE B 86 -0.162 14.208 11.056 1.00 0.00 C ATOM 665 CG PHE B 86 0.197 14.566 12.477 1.00 0.00 C ATOM 666 CD1 PHE B 86 -0.679 15.339 13.253 1.00 0.00 C ATOM 667 CD2 PHE B 86 1.416 14.133 13.010 1.00 0.00 C ATOM 668 CE1 PHE B 86 -0.318 15.711 14.554 1.00 0.00 C ATOM 669 CE2 PHE B 86 1.770 14.496 14.314 1.00 0.00 C ATOM 670 CZ PHE B 86 0.906 15.284 15.086 1.00 0.00 C ATOM 0 H PHE B 86 -1.405 16.598 10.112 1.00 0.00 H new ATOM 0 HA PHE B 86 1.321 15.476 10.142 1.00 0.00 H new ATOM 0 HB2 PHE B 86 -1.236 14.035 10.983 1.00 0.00 H new ATOM 0 HB3 PHE B 86 0.331 13.276 10.779 1.00 0.00 H new ATOM 0 HD1 PHE B 86 -1.631 15.647 12.848 1.00 0.00 H new ATOM 0 HD2 PHE B 86 2.081 13.521 12.418 1.00 0.00 H new ATOM 0 HE1 PHE B 86 -0.981 16.325 15.145 1.00 0.00 H new ATOM 0 HE2 PHE B 86 2.712 14.168 14.727 1.00 0.00 H new ATOM 0 HZ PHE B 86 1.184 15.562 16.092 1.00 0.00 H new ATOM 680 N GLU B 87 0.733 13.973 8.113 1.00 0.00 N ATOM 681 CA GLU B 87 0.588 13.476 6.753 1.00 0.00 C ATOM 682 C GLU B 87 0.987 11.999 6.705 1.00 0.00 C ATOM 683 O GLU B 87 1.643 11.501 7.618 1.00 0.00 O ATOM 684 CB GLU B 87 1.461 14.331 5.829 1.00 0.00 C ATOM 685 CG GLU B 87 1.204 14.041 4.350 1.00 0.00 C ATOM 686 CD GLU B 87 2.002 14.995 3.466 1.00 0.00 C ATOM 687 OE1 GLU B 87 3.165 14.656 3.154 1.00 0.00 O ATOM 688 OE2 GLU B 87 1.444 16.056 3.108 1.00 0.00 O ATOM 0 H GLU B 87 1.499 13.536 8.626 1.00 0.00 H new ATOM 0 HA GLU B 87 -0.447 13.549 6.419 1.00 0.00 H new ATOM 0 HB2 GLU B 87 1.271 15.386 6.028 1.00 0.00 H new ATOM 0 HB3 GLU B 87 2.512 14.148 6.055 1.00 0.00 H new ATOM 0 HG2 GLU B 87 1.479 13.011 4.123 1.00 0.00 H new ATOM 0 HG3 GLU B 87 0.140 14.141 4.134 1.00 0.00 H new ATOM 695 N GLY B 88 0.592 11.294 5.641 1.00 0.00 N ATOM 696 CA GLY B 88 0.896 9.882 5.481 1.00 0.00 C ATOM 697 C GLY B 88 0.398 9.371 4.133 1.00 0.00 C ATOM 698 O GLY B 88 -0.806 9.224 3.937 1.00 0.00 O ATOM 0 H GLY B 88 0.054 11.692 4.871 1.00 0.00 H new ATOM 0 HA2 GLY B 88 1.972 9.726 5.559 1.00 0.00 H new ATOM 0 HA3 GLY B 88 0.432 9.312 6.285 1.00 0.00 H new ATOM 702 N SER B 89 1.317 9.100 3.202 1.00 0.00 N ATOM 703 CA SER B 89 0.956 8.543 1.905 1.00 0.00 C ATOM 704 C SER B 89 0.974 7.016 1.943 1.00 0.00 C ATOM 705 O SER B 89 1.522 6.416 2.868 1.00 0.00 O ATOM 706 CB SER B 89 1.912 9.071 0.833 1.00 0.00 C ATOM 707 OG SER B 89 3.237 8.680 1.124 1.00 0.00 O ATOM 0 H SER B 89 2.317 9.259 3.327 1.00 0.00 H new ATOM 0 HA SER B 89 -0.059 8.855 1.659 1.00 0.00 H new ATOM 0 HB2 SER B 89 1.619 8.689 -0.145 1.00 0.00 H new ATOM 0 HB3 SER B 89 1.849 10.158 0.783 1.00 0.00 H new ATOM 0 HG SER B 89 3.839 9.022 0.430 1.00 0.00 H new ATOM 713 N GLY B 90 0.371 6.385 0.932 1.00 0.00 N ATOM 714 CA GLY B 90 0.317 4.936 0.813 1.00 0.00 C ATOM 715 C GLY B 90 -0.185 4.531 -0.569 1.00 0.00 C ATOM 716 O GLY B 90 -0.627 5.381 -1.340 1.00 0.00 O ATOM 0 H GLY B 90 -0.096 6.875 0.169 1.00 0.00 H new ATOM 0 HA2 GLY B 90 1.307 4.514 0.985 1.00 0.00 H new ATOM 0 HA3 GLY B 90 -0.341 4.527 1.580 1.00 0.00 H new ATOM 720 N ARG B 91 -0.122 3.236 -0.894 1.00 0.00 N ATOM 721 CA ARG B 91 -0.603 2.736 -2.178 1.00 0.00 C ATOM 722 C ARG B 91 -2.129 2.666 -2.228 1.00 0.00 C ATOM 723 O ARG B 91 -2.703 2.433 -3.288 1.00 0.00 O ATOM 724 CB ARG B 91 -0.004 1.358 -2.455 1.00 0.00 C ATOM 725 CG ARG B 91 -0.493 0.324 -1.437 1.00 0.00 C ATOM 726 CD ARG B 91 0.257 -0.995 -1.613 1.00 0.00 C ATOM 727 NE ARG B 91 0.119 -1.502 -2.984 1.00 0.00 N ATOM 728 CZ ARG B 91 1.120 -1.615 -3.863 1.00 0.00 C ATOM 729 NH1 ARG B 91 2.373 -1.320 -3.523 1.00 0.00 N ATOM 730 NH2 ARG B 91 0.866 -2.028 -5.103 1.00 0.00 N ATOM 0 H ARG B 91 0.259 2.516 -0.281 1.00 0.00 H new ATOM 0 HA ARG B 91 -0.282 3.437 -2.949 1.00 0.00 H new ATOM 0 HB2 ARG B 91 -0.274 1.037 -3.461 1.00 0.00 H new ATOM 0 HB3 ARG B 91 1.084 1.418 -2.421 1.00 0.00 H new ATOM 0 HG2 ARG B 91 -0.344 0.702 -0.426 1.00 0.00 H new ATOM 0 HG3 ARG B 91 -1.563 0.160 -1.562 1.00 0.00 H new ATOM 0 HD2 ARG B 91 1.312 -0.851 -1.380 1.00 0.00 H new ATOM 0 HD3 ARG B 91 -0.128 -1.733 -0.909 1.00 0.00 H new ATOM 0 HE ARG B 91 -0.811 -1.790 -3.289 1.00 0.00 H new ATOM 0 HH11 ARG B 91 2.583 -1.001 -2.577 1.00 0.00 H new ATOM 0 HH12 ARG B 91 3.123 -1.413 -4.208 1.00 0.00 H new ATOM 0 HH21 ARG B 91 -0.089 -2.257 -5.379 1.00 0.00 H new ATOM 0 HH22 ARG B 91 1.626 -2.116 -5.777 1.00 0.00 H new ATOM 744 N ASN B 92 -2.778 2.864 -1.080 1.00 0.00 N ATOM 745 CA ASN B 92 -4.223 2.845 -0.935 1.00 0.00 C ATOM 746 C ASN B 92 -4.625 3.812 0.180 1.00 0.00 C ATOM 747 O ASN B 92 -3.799 4.173 1.019 1.00 0.00 O ATOM 748 CB ASN B 92 -4.696 1.412 -0.650 1.00 0.00 C ATOM 749 CG ASN B 92 -4.002 0.762 0.539 1.00 0.00 C ATOM 750 OD1 ASN B 92 -2.780 0.758 0.641 1.00 0.00 O ATOM 751 ND2 ASN B 92 -4.781 0.199 1.458 1.00 0.00 N ATOM 0 H ASN B 92 -2.292 3.047 -0.202 1.00 0.00 H new ATOM 0 HA ASN B 92 -4.703 3.171 -1.858 1.00 0.00 H new ATOM 0 HB2 ASN B 92 -5.771 1.423 -0.470 1.00 0.00 H new ATOM 0 HB3 ASN B 92 -4.527 0.800 -1.536 1.00 0.00 H new ATOM 0 HD21 ASN B 92 -4.365 -0.251 2.273 1.00 0.00 H new ATOM 0 HD22 ASN B 92 -5.795 0.217 1.348 1.00 0.00 H new ATOM 758 N LYS B 93 -5.893 4.236 0.196 1.00 0.00 N ATOM 759 CA LYS B 93 -6.373 5.241 1.140 1.00 0.00 C ATOM 760 C LYS B 93 -6.364 4.740 2.585 1.00 0.00 C ATOM 761 O LYS B 93 -6.180 5.532 3.508 1.00 0.00 O ATOM 762 CB LYS B 93 -7.786 5.675 0.744 1.00 0.00 C ATOM 763 CG LYS B 93 -7.788 6.283 -0.661 1.00 0.00 C ATOM 764 CD LYS B 93 -9.179 6.815 -1.001 1.00 0.00 C ATOM 765 CE LYS B 93 -9.171 7.409 -2.410 1.00 0.00 C ATOM 766 NZ LYS B 93 -10.481 7.996 -2.751 1.00 0.00 N ATOM 0 H LYS B 93 -6.610 3.892 -0.443 1.00 0.00 H new ATOM 0 HA LYS B 93 -5.691 6.090 1.094 1.00 0.00 H new ATOM 0 HB2 LYS B 93 -8.458 4.818 0.776 1.00 0.00 H new ATOM 0 HB3 LYS B 93 -8.163 6.403 1.462 1.00 0.00 H new ATOM 0 HG2 LYS B 93 -7.058 7.090 -0.717 1.00 0.00 H new ATOM 0 HG3 LYS B 93 -7.489 5.531 -1.391 1.00 0.00 H new ATOM 0 HD2 LYS B 93 -9.912 6.011 -0.939 1.00 0.00 H new ATOM 0 HD3 LYS B 93 -9.476 7.574 -0.277 1.00 0.00 H new ATOM 0 HE2 LYS B 93 -8.398 8.174 -2.480 1.00 0.00 H new ATOM 0 HE3 LYS B 93 -8.918 6.633 -3.133 1.00 0.00 H new ATOM 0 HZ1 LYS B 93 -10.445 8.391 -3.712 1.00 0.00 H new ATOM 0 HZ2 LYS B 93 -11.214 7.259 -2.707 1.00 0.00 H new ATOM 0 HZ3 LYS B 93 -10.709 8.752 -2.075 1.00 0.00 H new ATOM 780 N LYS B 94 -6.563 3.435 2.788 1.00 0.00 N ATOM 781 CA LYS B 94 -6.571 2.828 4.115 1.00 0.00 C ATOM 782 C LYS B 94 -5.184 2.901 4.740 1.00 0.00 C ATOM 783 O LYS B 94 -5.041 3.264 5.906 1.00 0.00 O ATOM 784 CB LYS B 94 -7.001 1.368 3.963 1.00 0.00 C ATOM 785 CG LYS B 94 -7.249 0.671 5.301 1.00 0.00 C ATOM 786 CD LYS B 94 -7.690 -0.769 5.023 1.00 0.00 C ATOM 787 CE LYS B 94 -7.896 -1.537 6.327 1.00 0.00 C ATOM 788 NZ LYS B 94 -8.334 -2.922 6.071 1.00 0.00 N ATOM 0 H LYS B 94 -6.723 2.770 2.031 1.00 0.00 H new ATOM 0 HA LYS B 94 -7.262 3.362 4.767 1.00 0.00 H new ATOM 0 HB2 LYS B 94 -7.910 1.324 3.364 1.00 0.00 H new ATOM 0 HB3 LYS B 94 -6.232 0.825 3.415 1.00 0.00 H new ATOM 0 HG2 LYS B 94 -6.343 0.680 5.907 1.00 0.00 H new ATOM 0 HG3 LYS B 94 -8.016 1.200 5.867 1.00 0.00 H new ATOM 0 HD2 LYS B 94 -8.616 -0.765 4.448 1.00 0.00 H new ATOM 0 HD3 LYS B 94 -6.939 -1.273 4.414 1.00 0.00 H new ATOM 0 HE2 LYS B 94 -6.966 -1.547 6.896 1.00 0.00 H new ATOM 0 HE3 LYS B 94 -8.639 -1.026 6.939 1.00 0.00 H new ATOM 0 HZ1 LYS B 94 -8.465 -3.417 6.976 1.00 0.00 H new ATOM 0 HZ2 LYS B 94 -9.233 -2.911 5.549 1.00 0.00 H new ATOM 0 HZ3 LYS B 94 -7.613 -3.416 5.508 1.00 0.00 H new ATOM 802 N LEU B 95 -4.163 2.554 3.953 1.00 0.00 N ATOM 803 CA LEU B 95 -2.788 2.532 4.416 1.00 0.00 C ATOM 804 C LEU B 95 -2.315 3.958 4.690 1.00 0.00 C ATOM 805 O LEU B 95 -1.606 4.206 5.662 1.00 0.00 O ATOM 806 CB LEU B 95 -1.946 1.830 3.343 1.00 0.00 C ATOM 807 CG LEU B 95 -0.519 1.435 3.745 1.00 0.00 C ATOM 808 CD1 LEU B 95 0.473 2.583 3.594 1.00 0.00 C ATOM 809 CD2 LEU B 95 -0.468 0.879 5.167 1.00 0.00 C ATOM 0 H LEU B 95 -4.274 2.281 2.976 1.00 0.00 H new ATOM 0 HA LEU B 95 -2.689 1.984 5.353 1.00 0.00 H new ATOM 0 HB2 LEU B 95 -2.474 0.929 3.030 1.00 0.00 H new ATOM 0 HB3 LEU B 95 -1.887 2.484 2.473 1.00 0.00 H new ATOM 0 HG LEU B 95 -0.220 0.649 3.052 1.00 0.00 H new ATOM 0 HD11 LEU B 95 1.466 2.247 3.892 1.00 0.00 H new ATOM 0 HD12 LEU B 95 0.497 2.909 2.554 1.00 0.00 H new ATOM 0 HD13 LEU B 95 0.166 3.415 4.228 1.00 0.00 H new ATOM 0 HD21 LEU B 95 0.559 0.610 5.416 1.00 0.00 H new ATOM 0 HD22 LEU B 95 -0.825 1.635 5.866 1.00 0.00 H new ATOM 0 HD23 LEU B 95 -1.101 -0.006 5.235 1.00 0.00 H new ATOM 821 N ALA B 96 -2.713 4.893 3.823 1.00 0.00 N ATOM 822 CA ALA B 96 -2.387 6.303 3.964 1.00 0.00 C ATOM 823 C ALA B 96 -2.885 6.852 5.304 1.00 0.00 C ATOM 824 O ALA B 96 -2.127 7.505 6.020 1.00 0.00 O ATOM 825 CB ALA B 96 -3.000 7.067 2.789 1.00 0.00 C ATOM 0 H ALA B 96 -3.275 4.684 2.998 1.00 0.00 H new ATOM 0 HA ALA B 96 -1.305 6.430 3.953 1.00 0.00 H new ATOM 0 HB1 ALA B 96 -2.764 8.127 2.881 1.00 0.00 H new ATOM 0 HB2 ALA B 96 -2.592 6.684 1.854 1.00 0.00 H new ATOM 0 HB3 ALA B 96 -4.082 6.935 2.794 1.00 0.00 H new ATOM 831 N LYS B 97 -4.152 6.596 5.655 1.00 0.00 N ATOM 832 CA LYS B 97 -4.702 7.068 6.920 1.00 0.00 C ATOM 833 C LYS B 97 -4.006 6.398 8.094 1.00 0.00 C ATOM 834 O LYS B 97 -3.760 7.053 9.102 1.00 0.00 O ATOM 835 CB LYS B 97 -6.205 6.801 6.972 1.00 0.00 C ATOM 836 CG LYS B 97 -6.871 7.725 7.992 1.00 0.00 C ATOM 837 CD LYS B 97 -8.268 7.195 8.325 1.00 0.00 C ATOM 838 CE LYS B 97 -8.967 8.080 9.358 1.00 0.00 C ATOM 839 NZ LYS B 97 -9.478 9.321 8.749 1.00 0.00 N ATOM 0 H LYS B 97 -4.808 6.067 5.080 1.00 0.00 H new ATOM 0 HA LYS B 97 -4.532 8.142 6.990 1.00 0.00 H new ATOM 0 HB2 LYS B 97 -6.644 6.959 5.987 1.00 0.00 H new ATOM 0 HB3 LYS B 97 -6.388 5.760 7.240 1.00 0.00 H new ATOM 0 HG2 LYS B 97 -6.266 7.781 8.897 1.00 0.00 H new ATOM 0 HG3 LYS B 97 -6.940 8.736 7.592 1.00 0.00 H new ATOM 0 HD2 LYS B 97 -8.868 7.150 7.416 1.00 0.00 H new ATOM 0 HD3 LYS B 97 -8.191 6.177 8.707 1.00 0.00 H new ATOM 0 HE2 LYS B 97 -9.791 7.530 9.812 1.00 0.00 H new ATOM 0 HE3 LYS B 97 -8.270 8.327 10.159 1.00 0.00 H new ATOM 0 HZ1 LYS B 97 -10.446 9.499 9.084 1.00 0.00 H new ATOM 0 HZ2 LYS B 97 -8.866 10.118 9.019 1.00 0.00 H new ATOM 0 HZ3 LYS B 97 -9.483 9.223 7.714 1.00 0.00 H new ATOM 853 N ALA B 98 -3.683 5.107 7.984 1.00 0.00 N ATOM 854 CA ALA B 98 -3.034 4.396 9.073 1.00 0.00 C ATOM 855 C ALA B 98 -1.664 5.002 9.375 1.00 0.00 C ATOM 856 O ALA B 98 -1.226 5.007 10.524 1.00 0.00 O ATOM 857 CB ALA B 98 -2.899 2.922 8.697 1.00 0.00 C ATOM 0 H ALA B 98 -3.862 4.541 7.154 1.00 0.00 H new ATOM 0 HA ALA B 98 -3.642 4.486 9.973 1.00 0.00 H new ATOM 0 HB1 ALA B 98 -2.413 2.382 9.510 1.00 0.00 H new ATOM 0 HB2 ALA B 98 -3.888 2.499 8.521 1.00 0.00 H new ATOM 0 HB3 ALA B 98 -2.300 2.831 7.791 1.00 0.00 H new ATOM 863 N ARG B 99 -0.987 5.515 8.344 1.00 0.00 N ATOM 864 CA ARG B 99 0.324 6.130 8.478 1.00 0.00 C ATOM 865 C ARG B 99 0.225 7.488 9.169 1.00 0.00 C ATOM 866 O ARG B 99 0.931 7.739 10.143 1.00 0.00 O ATOM 867 CB ARG B 99 0.929 6.254 7.082 1.00 0.00 C ATOM 868 CG ARG B 99 2.383 6.718 7.145 1.00 0.00 C ATOM 869 CD ARG B 99 2.945 6.682 5.728 1.00 0.00 C ATOM 870 NE ARG B 99 4.335 7.139 5.681 1.00 0.00 N ATOM 871 CZ ARG B 99 5.011 7.325 4.544 1.00 0.00 C ATOM 872 NH1 ARG B 99 4.429 7.096 3.368 1.00 0.00 N ATOM 873 NH2 ARG B 99 6.273 7.742 4.578 1.00 0.00 N ATOM 0 H ARG B 99 -1.342 5.512 7.388 1.00 0.00 H new ATOM 0 HA ARG B 99 0.968 5.512 9.104 1.00 0.00 H new ATOM 0 HB2 ARG B 99 0.874 5.292 6.573 1.00 0.00 H new ATOM 0 HB3 ARG B 99 0.345 6.960 6.492 1.00 0.00 H new ATOM 0 HG2 ARG B 99 2.445 7.726 7.555 1.00 0.00 H new ATOM 0 HG3 ARG B 99 2.963 6.070 7.803 1.00 0.00 H new ATOM 0 HD2 ARG B 99 2.883 5.666 5.339 1.00 0.00 H new ATOM 0 HD3 ARG B 99 2.334 7.310 5.079 1.00 0.00 H new ATOM 0 HE ARG B 99 4.812 7.325 6.563 1.00 0.00 H new ATOM 0 HH11 ARG B 99 3.461 6.776 3.332 1.00 0.00 H new ATOM 0 HH12 ARG B 99 4.951 7.240 2.504 1.00 0.00 H new ATOM 0 HH21 ARG B 99 6.727 7.921 5.474 1.00 0.00 H new ATOM 0 HH22 ARG B 99 6.787 7.883 3.708 1.00 0.00 H new ATOM 887 N ALA B 100 -0.651 8.365 8.668 1.00 0.00 N ATOM 888 CA ALA B 100 -0.845 9.691 9.233 1.00 0.00 C ATOM 889 C ALA B 100 -1.445 9.607 10.635 1.00 0.00 C ATOM 890 O ALA B 100 -1.122 10.420 11.498 1.00 0.00 O ATOM 891 CB ALA B 100 -1.772 10.484 8.312 1.00 0.00 C ATOM 0 H ALA B 100 -1.242 8.169 7.860 1.00 0.00 H new ATOM 0 HA ALA B 100 0.120 10.190 9.314 1.00 0.00 H new ATOM 0 HB1 ALA B 100 -1.927 11.482 8.723 1.00 0.00 H new ATOM 0 HB2 ALA B 100 -1.320 10.565 7.323 1.00 0.00 H new ATOM 0 HB3 ALA B 100 -2.731 9.972 8.232 1.00 0.00 H new ATOM 897 N ALA B 101 -2.320 8.624 10.861 1.00 0.00 N ATOM 898 CA ALA B 101 -2.975 8.428 12.141 1.00 0.00 C ATOM 899 C ALA B 101 -1.988 7.904 13.183 1.00 0.00 C ATOM 900 O ALA B 101 -2.028 8.325 14.336 1.00 0.00 O ATOM 901 CB ALA B 101 -4.133 7.452 11.945 1.00 0.00 C ATOM 0 H ALA B 101 -2.590 7.942 10.152 1.00 0.00 H new ATOM 0 HA ALA B 101 -3.356 9.380 12.510 1.00 0.00 H new ATOM 0 HB1 ALA B 101 -4.639 7.291 12.897 1.00 0.00 H new ATOM 0 HB2 ALA B 101 -4.839 7.865 11.224 1.00 0.00 H new ATOM 0 HB3 ALA B 101 -3.749 6.502 11.573 1.00 0.00 H new ATOM 907 N GLN B 102 -1.095 6.990 12.795 1.00 0.00 N ATOM 908 CA GLN B 102 -0.068 6.501 13.701 1.00 0.00 C ATOM 909 C GLN B 102 0.896 7.631 14.057 1.00 0.00 C ATOM 910 O GLN B 102 1.364 7.695 15.192 1.00 0.00 O ATOM 911 CB GLN B 102 0.644 5.315 13.043 1.00 0.00 C ATOM 912 CG GLN B 102 1.899 4.855 13.795 1.00 0.00 C ATOM 913 CD GLN B 102 3.114 5.735 13.513 1.00 0.00 C ATOM 914 OE1 GLN B 102 3.392 6.079 12.368 1.00 0.00 O ATOM 915 NE2 GLN B 102 3.851 6.108 14.556 1.00 0.00 N ATOM 0 H GLN B 102 -1.067 6.579 11.862 1.00 0.00 H new ATOM 0 HA GLN B 102 -0.512 6.157 14.635 1.00 0.00 H new ATOM 0 HB2 GLN B 102 -0.052 4.479 12.971 1.00 0.00 H new ATOM 0 HB3 GLN B 102 0.921 5.588 12.025 1.00 0.00 H new ATOM 0 HG2 GLN B 102 1.696 4.856 14.866 1.00 0.00 H new ATOM 0 HG3 GLN B 102 2.128 3.827 13.515 1.00 0.00 H new ATOM 0 HE21 GLN B 102 3.594 5.806 15.496 1.00 0.00 H new ATOM 0 HE22 GLN B 102 4.673 6.696 14.416 1.00 0.00 H new ATOM 924 N SER B 103 1.198 8.519 13.104 1.00 0.00 N ATOM 925 CA SER B 103 2.048 9.666 13.397 1.00 0.00 C ATOM 926 C SER B 103 1.331 10.591 14.375 1.00 0.00 C ATOM 927 O SER B 103 1.933 11.088 15.327 1.00 0.00 O ATOM 928 CB SER B 103 2.374 10.424 12.109 1.00 0.00 C ATOM 929 OG SER B 103 3.095 9.593 11.223 1.00 0.00 O ATOM 0 H SER B 103 0.870 8.464 12.140 1.00 0.00 H new ATOM 0 HA SER B 103 2.979 9.317 13.842 1.00 0.00 H new ATOM 0 HB2 SER B 103 1.453 10.762 11.634 1.00 0.00 H new ATOM 0 HB3 SER B 103 2.958 11.315 12.340 1.00 0.00 H new ATOM 0 HG SER B 103 2.482 8.955 10.801 1.00 0.00 H new ATOM 935 N ALA B 104 0.036 10.818 14.135 1.00 0.00 N ATOM 936 CA ALA B 104 -0.783 11.650 14.997 1.00 0.00 C ATOM 937 C ALA B 104 -0.825 11.076 16.416 1.00 0.00 C ATOM 938 O ALA B 104 -0.916 11.830 17.383 1.00 0.00 O ATOM 939 CB ALA B 104 -2.184 11.750 14.399 1.00 0.00 C ATOM 0 H ALA B 104 -0.466 10.427 13.337 1.00 0.00 H new ATOM 0 HA ALA B 104 -0.352 12.649 15.064 1.00 0.00 H new ATOM 0 HB1 ALA B 104 -2.809 12.373 15.039 1.00 0.00 H new ATOM 0 HB2 ALA B 104 -2.125 12.194 13.405 1.00 0.00 H new ATOM 0 HB3 ALA B 104 -2.620 10.754 14.325 1.00 0.00 H new ATOM 945 N LEU B 105 -0.759 9.744 16.548 1.00 0.00 N ATOM 946 CA LEU B 105 -0.766 9.079 17.842 1.00 0.00 C ATOM 947 C LEU B 105 0.556 9.340 18.563 1.00 0.00 C ATOM 948 O LEU B 105 0.580 9.948 19.631 1.00 0.00 O ATOM 949 CB LEU B 105 -1.016 7.572 17.650 1.00 0.00 C ATOM 950 CG LEU B 105 -1.515 6.843 18.910 1.00 0.00 C ATOM 951 CD1 LEU B 105 -0.456 6.769 20.008 1.00 0.00 C ATOM 952 CD2 LEU B 105 -2.771 7.493 19.459 1.00 0.00 C ATOM 0 H LEU B 105 -0.699 9.104 15.756 1.00 0.00 H new ATOM 0 HA LEU B 105 -1.571 9.478 18.459 1.00 0.00 H new ATOM 0 HB2 LEU B 105 -1.747 7.436 16.853 1.00 0.00 H new ATOM 0 HB3 LEU B 105 -0.091 7.103 17.316 1.00 0.00 H new ATOM 0 HG LEU B 105 -1.742 5.824 18.597 1.00 0.00 H new ATOM 0 HD11 LEU B 105 -0.864 6.244 20.872 1.00 0.00 H new ATOM 0 HD12 LEU B 105 0.417 6.232 19.636 1.00 0.00 H new ATOM 0 HD13 LEU B 105 -0.164 7.778 20.300 1.00 0.00 H new ATOM 0 HD21 LEU B 105 -3.099 6.956 20.349 1.00 0.00 H new ATOM 0 HD22 LEU B 105 -2.560 8.530 19.719 1.00 0.00 H new ATOM 0 HD23 LEU B 105 -3.557 7.460 18.705 1.00 0.00 H new ATOM 964 N ALA B 106 1.665 8.878 17.983 1.00 0.00 N ATOM 965 CA ALA B 106 2.971 8.952 18.621 1.00 0.00 C ATOM 966 C ALA B 106 3.454 10.384 18.868 1.00 0.00 C ATOM 967 O ALA B 106 4.442 10.575 19.577 1.00 0.00 O ATOM 968 CB ALA B 106 3.976 8.191 17.758 1.00 0.00 C ATOM 0 H ALA B 106 1.678 8.444 17.060 1.00 0.00 H new ATOM 0 HA ALA B 106 2.882 8.499 19.608 1.00 0.00 H new ATOM 0 HB1 ALA B 106 4.961 8.236 18.222 1.00 0.00 H new ATOM 0 HB2 ALA B 106 3.664 7.150 17.669 1.00 0.00 H new ATOM 0 HB3 ALA B 106 4.020 8.643 16.767 1.00 0.00 H new ATOM 974 N THR B 107 2.787 11.399 18.305 1.00 0.00 N ATOM 975 CA THR B 107 3.185 12.782 18.545 1.00 0.00 C ATOM 976 C THR B 107 2.285 13.465 19.572 1.00 0.00 C ATOM 977 O THR B 107 2.757 13.861 20.634 1.00 0.00 O ATOM 978 CB THR B 107 3.201 13.569 17.237 1.00 0.00 C ATOM 979 OG1 THR B 107 4.013 12.902 16.297 1.00 0.00 O ATOM 980 CG2 THR B 107 3.780 14.959 17.482 1.00 0.00 C ATOM 0 H THR B 107 1.981 11.287 17.690 1.00 0.00 H new ATOM 0 HA THR B 107 4.194 12.764 18.958 1.00 0.00 H new ATOM 0 HB THR B 107 2.182 13.653 16.859 1.00 0.00 H new ATOM 0 HG1 THR B 107 3.485 12.216 15.837 1.00 0.00 H new ATOM 0 HG21 THR B 107 3.790 15.519 16.547 1.00 0.00 H new ATOM 0 HG22 THR B 107 3.166 15.485 18.213 1.00 0.00 H new ATOM 0 HG23 THR B 107 4.798 14.868 17.861 1.00 0.00 H new ATOM 988 N VAL B 108 0.993 13.606 19.263 1.00 0.00 N ATOM 989 CA VAL B 108 0.065 14.365 20.095 1.00 0.00 C ATOM 990 C VAL B 108 -0.072 13.757 21.486 1.00 0.00 C ATOM 991 O VAL B 108 -0.298 14.474 22.459 1.00 0.00 O ATOM 992 CB VAL B 108 -1.305 14.398 19.413 1.00 0.00 C ATOM 993 CG1 VAL B 108 -2.315 15.224 20.210 1.00 0.00 C ATOM 994 CG2 VAL B 108 -1.186 15.014 18.023 1.00 0.00 C ATOM 0 H VAL B 108 0.566 13.198 18.432 1.00 0.00 H new ATOM 0 HA VAL B 108 0.458 15.375 20.211 1.00 0.00 H new ATOM 0 HB VAL B 108 -1.654 13.367 19.351 1.00 0.00 H new ATOM 0 HG11 VAL B 108 -3.275 15.223 19.693 1.00 0.00 H new ATOM 0 HG12 VAL B 108 -2.437 14.790 21.203 1.00 0.00 H new ATOM 0 HG13 VAL B 108 -1.954 16.248 20.303 1.00 0.00 H new ATOM 0 HG21 VAL B 108 -2.167 15.032 17.548 1.00 0.00 H new ATOM 0 HG22 VAL B 108 -0.805 16.032 18.107 1.00 0.00 H new ATOM 0 HG23 VAL B 108 -0.501 14.419 17.419 1.00 0.00 H new ATOM 1004 N PHE B 109 0.061 12.434 21.584 1.00 0.00 N ATOM 1005 CA PHE B 109 -0.140 11.723 22.836 1.00 0.00 C ATOM 1006 C PHE B 109 1.156 11.595 23.628 1.00 0.00 C ATOM 1007 O PHE B 109 1.130 11.094 24.750 1.00 0.00 O ATOM 1008 CB PHE B 109 -0.700 10.340 22.534 1.00 0.00 C ATOM 1009 CG PHE B 109 -2.060 10.380 21.875 1.00 0.00 C ATOM 1010 CD1 PHE B 109 -2.217 10.839 20.557 1.00 0.00 C ATOM 1011 CD2 PHE B 109 -3.184 9.957 22.593 1.00 0.00 C ATOM 1012 CE1 PHE B 109 -3.483 10.846 19.956 1.00 0.00 C ATOM 1013 CE2 PHE B 109 -4.448 10.029 22.015 1.00 0.00 C ATOM 1014 CZ PHE B 109 -4.600 10.414 20.681 1.00 0.00 C ATOM 0 H PHE B 109 0.310 11.832 20.799 1.00 0.00 H new ATOM 0 HA PHE B 109 -0.841 12.292 23.446 1.00 0.00 H new ATOM 0 HB2 PHE B 109 -0.005 9.807 21.886 1.00 0.00 H new ATOM 0 HB3 PHE B 109 -0.769 9.772 23.462 1.00 0.00 H new ATOM 0 HD1 PHE B 109 -1.358 11.188 20.004 1.00 0.00 H new ATOM 0 HD2 PHE B 109 -3.071 9.574 23.597 1.00 0.00 H new ATOM 0 HE1 PHE B 109 -3.597 11.184 18.936 1.00 0.00 H new ATOM 0 HE2 PHE B 109 -5.320 9.785 22.604 1.00 0.00 H new ATOM 0 HZ PHE B 109 -5.572 10.379 20.212 1.00 0.00 H new ATOM 1024 N ASN B 110 2.286 12.042 23.061 1.00 0.00 N ATOM 1025 CA ASN B 110 3.602 11.914 23.677 1.00 0.00 C ATOM 1026 C ASN B 110 3.966 10.450 23.951 1.00 0.00 C ATOM 1027 O ASN B 110 4.852 10.171 24.760 1.00 0.00 O ATOM 1028 CB ASN B 110 3.676 12.778 24.940 1.00 0.00 C ATOM 1029 CG ASN B 110 3.493 14.262 24.641 1.00 0.00 C ATOM 1030 OD1 ASN B 110 2.301 14.653 24.199 1.00 0.00 O flip ATOM 1031 ND2 ASN B 110 4.417 15.051 24.807 1.00 0.00 N flip ATOM 0 H ASN B 110 2.305 12.506 22.153 1.00 0.00 H new ATOM 0 HA ASN B 110 4.349 12.281 22.973 1.00 0.00 H new ATOM 0 HB2 ASN B 110 2.909 12.455 25.643 1.00 0.00 H new ATOM 0 HB3 ASN B 110 4.639 12.624 25.426 1.00 0.00 H new ATOM 0 HD21 ASN B 110 5.318 14.716 25.148 1.00 0.00 H new ATOM 0 HD22 ASN B 110 4.284 16.042 24.605 1.00 0.00 H new ATOM 1038 N LEU B 111 3.285 9.518 23.278 1.00 0.00 N ATOM 1039 CA LEU B 111 3.463 8.084 23.452 1.00 0.00 C ATOM 1040 C LEU B 111 3.920 7.444 22.143 1.00 0.00 C ATOM 1041 O LEU B 111 4.385 8.138 21.243 1.00 0.00 O ATOM 1042 CB LEU B 111 2.147 7.479 23.961 1.00 0.00 C ATOM 1043 CG LEU B 111 1.822 7.941 25.385 1.00 0.00 C ATOM 1044 CD1 LEU B 111 0.362 7.613 25.699 1.00 0.00 C ATOM 1045 CD2 LEU B 111 2.716 7.229 26.400 1.00 0.00 C ATOM 0 H LEU B 111 2.578 9.752 22.581 1.00 0.00 H new ATOM 0 HA LEU B 111 4.241 7.887 24.190 1.00 0.00 H new ATOM 0 HB2 LEU B 111 1.334 7.762 23.292 1.00 0.00 H new ATOM 0 HB3 LEU B 111 2.214 6.391 23.938 1.00 0.00 H new ATOM 0 HG LEU B 111 1.995 9.015 25.451 1.00 0.00 H new ATOM 0 HD11 LEU B 111 0.125 7.940 26.712 1.00 0.00 H new ATOM 0 HD12 LEU B 111 -0.287 8.128 24.991 1.00 0.00 H new ATOM 0 HD13 LEU B 111 0.205 6.537 25.619 1.00 0.00 H new ATOM 0 HD21 LEU B 111 2.469 7.571 27.405 1.00 0.00 H new ATOM 0 HD22 LEU B 111 2.556 6.153 26.334 1.00 0.00 H new ATOM 0 HD23 LEU B 111 3.761 7.455 26.186 1.00 0.00 H new ATOM 1057 N HIS B 112 3.788 6.120 22.037 1.00 0.00 N ATOM 1058 CA HIS B 112 4.085 5.390 20.817 1.00 0.00 C ATOM 1059 C HIS B 112 2.955 4.402 20.546 1.00 0.00 C ATOM 1060 O HIS B 112 2.183 4.076 21.449 1.00 0.00 O ATOM 1061 CB HIS B 112 5.433 4.687 20.962 1.00 0.00 C ATOM 1062 CG HIS B 112 5.920 4.047 19.690 1.00 0.00 C ATOM 1063 ND1 HIS B 112 5.574 2.802 19.217 1.00 0.00 N ATOM 1064 CD2 HIS B 112 6.792 4.608 18.796 1.00 0.00 C ATOM 1065 CE1 HIS B 112 6.236 2.616 18.062 1.00 0.00 C ATOM 1066 NE2 HIS B 112 6.986 3.689 17.761 1.00 0.00 N ATOM 0 H HIS B 112 3.470 5.527 22.803 1.00 0.00 H new ATOM 0 HA HIS B 112 4.155 6.069 19.967 1.00 0.00 H new ATOM 0 HB2 HIS B 112 6.175 5.409 21.302 1.00 0.00 H new ATOM 0 HB3 HIS B 112 5.353 3.923 21.736 1.00 0.00 H new ATOM 0 HD1 HIS B 112 4.934 2.143 19.660 1.00 0.00 H new ATOM 0 HD2 HIS B 112 7.247 5.584 18.876 1.00 0.00 H new ATOM 0 HE1 HIS B 112 6.173 1.723 17.457 1.00 0.00 H new ATOM 1074 N LEU B 113 2.850 3.923 19.304 1.00 0.00 N ATOM 1075 CA LEU B 113 1.815 2.976 18.922 1.00 0.00 C ATOM 1076 C LEU B 113 2.050 1.627 19.601 1.00 0.00 C ATOM 1077 O LEU B 113 3.216 1.174 19.605 1.00 0.00 O ATOM 1078 CB LEU B 113 1.793 2.846 17.396 1.00 0.00 C ATOM 1079 CG LEU B 113 0.571 2.055 16.926 1.00 0.00 C ATOM 1080 CD1 LEU B 113 -0.713 2.835 17.209 1.00 0.00 C ATOM 1081 CD2 LEU B 113 0.668 1.807 15.422 1.00 0.00 C ATOM 1082 OXT LEU B 113 1.058 1.061 20.113 1.00 0.00 O ATOM 0 H LEU B 113 3.479 4.182 18.544 1.00 0.00 H new ATOM 0 HA LEU B 113 0.841 3.338 19.253 1.00 0.00 H new ATOM 0 HB2 LEU B 113 1.783 3.838 16.944 1.00 0.00 H new ATOM 0 HB3 LEU B 113 2.703 2.350 17.057 1.00 0.00 H new ATOM 0 HG LEU B 113 0.546 1.108 17.465 1.00 0.00 H new ATOM 0 HD11 LEU B 113 -1.572 2.257 16.868 1.00 0.00 H new ATOM 0 HD12 LEU B 113 -0.800 3.017 18.280 1.00 0.00 H new ATOM 0 HD13 LEU B 113 -0.684 3.788 16.681 1.00 0.00 H new ATOM 0 HD21 LEU B 113 -0.204 1.243 15.089 1.00 0.00 H new ATOM 0 HD22 LEU B 113 0.705 2.762 14.897 1.00 0.00 H new ATOM 0 HD23 LEU B 113 1.572 1.239 15.205 1.00 0.00 H new