USER MOD reduce.3.24.130724 H: found=0, std=0, add=517, rem=0, adj=17 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 -142:sc=-0.00551 (180deg=-0.296) USER MOD Single : B 53 ASN : amide:sc= 1.16 K(o=1.2,f=-0.19) 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=-0.00869 USER MOD Single : B 70 SER OG : rot 180:sc= 0 USER MOD Single : B 71 HIS : no HE2:sc= 1.21 K(o=1.2,f=-4!) USER MOD Single : B 73 LYS NZ :NH3+ -162:sc= 2.24 (180deg=1.71) USER MOD Single : B 74 SER OG : rot 180:sc= 0 USER MOD Single : B 77 MET CE :methyl 176:sc= -0.604 (180deg=-0.699) USER MOD Single : B 78 SER OG : rot 180:sc= -0.447 USER MOD Single : B 84 GLN : amide:sc= -0.0671 K(o=-0.067,f=-2!) USER MOD Single : B 89 SER OG : rot 180:sc= 0 USER MOD Single : B 92 ASN : amide:sc= 0.578 K(o=0.58,f=-9.6!) USER MOD Single : B 93 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 94 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0586) USER MOD Single : B 97 LYS NZ :NH3+ -100:sc= 1.77 (180deg=-0.0427) USER MOD Single : B 102 GLN : amide:sc= -1.57 X(o=-1.6,f=-1.9) USER MOD Single : B 103 SER OG : rot 73:sc= 0.0798 USER MOD Single : B 107 THR OG1 : rot 85:sc= 0.649 USER MOD Single : B 110 ASN :FLIP amide:sc= -0.0846 F(o=-1.1,f=-0.085) USER MOD Single : B 112 HIS : no HE2:sc= 0.285 K(o=0.29,f=-3.6!) USER MOD ----------------------------------------------------------------- ATOM 71 N PRO B 48 -4.699 1.944 12.810 1.00 0.00 N ATOM 72 CA PRO B 48 -4.227 2.891 13.809 1.00 0.00 C ATOM 73 C PRO B 48 -5.090 4.151 13.828 1.00 0.00 C ATOM 74 O PRO B 48 -4.990 4.959 14.751 1.00 0.00 O ATOM 75 CB PRO B 48 -2.787 3.204 13.401 1.00 0.00 C ATOM 76 CG PRO B 48 -2.792 3.017 11.886 1.00 0.00 C ATOM 77 CD PRO B 48 -3.801 1.891 11.671 1.00 0.00 C ATOM 0 HA PRO B 48 -4.283 2.484 14.819 1.00 0.00 H new ATOM 0 HB2 PRO B 48 -2.504 4.219 13.678 1.00 0.00 H new ATOM 0 HB3 PRO B 48 -2.078 2.532 13.885 1.00 0.00 H new ATOM 0 HG2 PRO B 48 -3.092 3.929 11.370 1.00 0.00 H new ATOM 0 HG3 PRO B 48 -1.804 2.748 11.511 1.00 0.00 H new ATOM 0 HD2 PRO B 48 -4.346 2.027 10.737 1.00 0.00 H new ATOM 0 HD3 PRO B 48 -3.301 0.924 11.611 1.00 0.00 H new ATOM 85 N VAL B 49 -5.939 4.316 12.809 1.00 0.00 N ATOM 86 CA VAL B 49 -6.826 5.462 12.674 1.00 0.00 C ATOM 87 C VAL B 49 -7.792 5.525 13.850 1.00 0.00 C ATOM 88 O VAL B 49 -7.875 6.546 14.528 1.00 0.00 O ATOM 89 CB VAL B 49 -7.602 5.352 11.357 1.00 0.00 C ATOM 90 CG1 VAL B 49 -8.533 6.552 11.190 1.00 0.00 C ATOM 91 CG2 VAL B 49 -6.642 5.298 10.168 1.00 0.00 C ATOM 0 H VAL B 49 -6.026 3.644 12.047 1.00 0.00 H new ATOM 0 HA VAL B 49 -6.232 6.376 12.668 1.00 0.00 H new ATOM 0 HB VAL B 49 -8.188 4.434 11.388 1.00 0.00 H new ATOM 0 HG11 VAL B 49 -9.078 6.462 10.251 1.00 0.00 H new ATOM 0 HG12 VAL B 49 -9.240 6.582 12.019 1.00 0.00 H new ATOM 0 HG13 VAL B 49 -7.945 7.470 11.181 1.00 0.00 H new ATOM 0 HG21 VAL B 49 -7.213 5.220 9.243 1.00 0.00 H new ATOM 0 HG22 VAL B 49 -6.038 6.205 10.146 1.00 0.00 H new ATOM 0 HG23 VAL B 49 -5.990 4.430 10.266 1.00 0.00 H new ATOM 101 N MET B 50 -8.527 4.438 14.101 1.00 0.00 N ATOM 102 CA MET B 50 -9.530 4.423 15.153 1.00 0.00 C ATOM 103 C MET B 50 -8.901 4.471 16.545 1.00 0.00 C ATOM 104 O MET B 50 -9.511 5.008 17.464 1.00 0.00 O ATOM 105 CB MET B 50 -10.413 3.188 14.985 1.00 0.00 C ATOM 106 CG MET B 50 -11.519 3.187 16.040 1.00 0.00 C ATOM 107 SD MET B 50 -12.864 2.019 15.712 1.00 0.00 S ATOM 108 CE MET B 50 -13.657 2.892 14.340 1.00 0.00 C ATOM 0 H MET B 50 -8.442 3.561 13.587 1.00 0.00 H new ATOM 0 HA MET B 50 -10.142 5.320 15.063 1.00 0.00 H new ATOM 0 HB2 MET B 50 -10.851 3.178 13.987 1.00 0.00 H new ATOM 0 HB3 MET B 50 -9.810 2.285 15.078 1.00 0.00 H new ATOM 0 HG2 MET B 50 -11.079 2.953 17.010 1.00 0.00 H new ATOM 0 HG3 MET B 50 -11.936 4.191 16.113 1.00 0.00 H new ATOM 0 HE1 MET B 50 -14.739 2.789 14.420 1.00 0.00 H new ATOM 0 HE2 MET B 50 -13.389 3.948 14.377 1.00 0.00 H new ATOM 0 HE3 MET B 50 -13.321 2.466 13.395 1.00 0.00 H new ATOM 118 N ILE B 51 -7.693 3.922 16.719 1.00 0.00 N ATOM 119 CA ILE B 51 -7.022 3.987 18.012 1.00 0.00 C ATOM 120 C ILE B 51 -6.848 5.452 18.386 1.00 0.00 C ATOM 121 O ILE B 51 -7.235 5.882 19.471 1.00 0.00 O ATOM 122 CB ILE B 51 -5.636 3.341 17.942 1.00 0.00 C ATOM 123 CG1 ILE B 51 -5.686 1.925 17.362 1.00 0.00 C ATOM 124 CG2 ILE B 51 -5.012 3.316 19.340 1.00 0.00 C ATOM 125 CD1 ILE B 51 -4.262 1.402 17.182 1.00 0.00 C ATOM 0 H ILE B 51 -7.171 3.436 15.990 1.00 0.00 H new ATOM 0 HA ILE B 51 -7.623 3.454 18.749 1.00 0.00 H new ATOM 0 HB ILE B 51 -5.022 3.942 17.271 1.00 0.00 H new ATOM 0 HG12 ILE B 51 -6.246 1.267 18.027 1.00 0.00 H new ATOM 0 HG13 ILE B 51 -6.207 1.930 16.405 1.00 0.00 H new ATOM 0 HG21 ILE B 51 -4.025 2.856 19.290 1.00 0.00 H new ATOM 0 HG22 ILE B 51 -4.919 4.335 19.715 1.00 0.00 H new ATOM 0 HG23 ILE B 51 -5.647 2.739 20.012 1.00 0.00 H new ATOM 0 HD11 ILE B 51 -4.294 0.394 16.769 1.00 0.00 H new ATOM 0 HD12 ILE B 51 -3.718 2.056 16.501 1.00 0.00 H new ATOM 0 HD13 ILE B 51 -3.757 1.383 18.148 1.00 0.00 H new ATOM 137 N LEU B 52 -6.258 6.209 17.461 1.00 0.00 N ATOM 138 CA LEU B 52 -6.021 7.631 17.599 1.00 0.00 C ATOM 139 C LEU B 52 -7.345 8.350 17.865 1.00 0.00 C ATOM 140 O LEU B 52 -7.445 9.149 18.795 1.00 0.00 O ATOM 141 CB LEU B 52 -5.325 8.096 16.315 1.00 0.00 C ATOM 142 CG LEU B 52 -4.569 9.424 16.450 1.00 0.00 C ATOM 143 CD1 LEU B 52 -3.862 9.715 15.130 1.00 0.00 C ATOM 144 CD2 LEU B 52 -5.494 10.602 16.745 1.00 0.00 C ATOM 0 H LEU B 52 -5.926 5.832 16.574 1.00 0.00 H new ATOM 0 HA LEU B 52 -5.378 7.864 18.448 1.00 0.00 H new ATOM 0 HB2 LEU B 52 -4.625 7.324 15.996 1.00 0.00 H new ATOM 0 HB3 LEU B 52 -6.071 8.195 15.527 1.00 0.00 H new ATOM 0 HG LEU B 52 -3.873 9.318 17.282 1.00 0.00 H new ATOM 0 HD11 LEU B 52 -3.319 10.657 15.208 1.00 0.00 H new ATOM 0 HD12 LEU B 52 -3.162 8.910 14.907 1.00 0.00 H new ATOM 0 HD13 LEU B 52 -4.599 9.787 14.330 1.00 0.00 H new ATOM 0 HD21 LEU B 52 -4.905 11.515 16.830 1.00 0.00 H new ATOM 0 HD22 LEU B 52 -6.215 10.710 15.935 1.00 0.00 H new ATOM 0 HD23 LEU B 52 -6.024 10.423 17.681 1.00 0.00 H new ATOM 156 N ASN B 53 -8.367 8.067 17.049 1.00 0.00 N ATOM 157 CA ASN B 53 -9.682 8.680 17.178 1.00 0.00 C ATOM 158 C ASN B 53 -10.433 8.233 18.440 1.00 0.00 C ATOM 159 O ASN B 53 -11.507 8.762 18.719 1.00 0.00 O ATOM 160 CB ASN B 53 -10.504 8.383 15.922 1.00 0.00 C ATOM 161 CG ASN B 53 -10.134 9.330 14.789 1.00 0.00 C ATOM 162 OD1 ASN B 53 -10.668 10.431 14.691 1.00 0.00 O ATOM 163 ND2 ASN B 53 -9.216 8.916 13.921 1.00 0.00 N ATOM 0 H ASN B 53 -8.298 7.402 16.279 1.00 0.00 H new ATOM 0 HA ASN B 53 -9.535 9.755 17.282 1.00 0.00 H new ATOM 0 HB2 ASN B 53 -10.336 7.353 15.609 1.00 0.00 H new ATOM 0 HB3 ASN B 53 -11.566 8.478 16.148 1.00 0.00 H new ATOM 0 HD21 ASN B 53 -8.937 9.519 13.147 1.00 0.00 H new ATOM 0 HD22 ASN B 53 -8.790 7.995 14.029 1.00 0.00 H new ATOM 170 N GLU B 54 -9.900 7.278 19.208 1.00 0.00 N ATOM 171 CA GLU B 54 -10.489 6.913 20.491 1.00 0.00 C ATOM 172 C GLU B 54 -9.665 7.495 21.634 1.00 0.00 C ATOM 173 O GLU B 54 -10.223 7.922 22.644 1.00 0.00 O ATOM 174 CB GLU B 54 -10.538 5.394 20.650 1.00 0.00 C ATOM 175 CG GLU B 54 -11.703 4.771 19.885 1.00 0.00 C ATOM 176 CD GLU B 54 -11.798 3.283 20.218 1.00 0.00 C ATOM 177 OE1 GLU B 54 -12.327 2.977 21.310 1.00 0.00 O ATOM 178 OE2 GLU B 54 -11.344 2.467 19.387 1.00 0.00 O ATOM 0 H GLU B 54 -9.064 6.748 18.961 1.00 0.00 H new ATOM 0 HA GLU B 54 -11.502 7.315 20.520 1.00 0.00 H new ATOM 0 HB2 GLU B 54 -9.601 4.963 20.296 1.00 0.00 H new ATOM 0 HB3 GLU B 54 -10.625 5.144 21.707 1.00 0.00 H new ATOM 0 HG2 GLU B 54 -12.634 5.273 20.148 1.00 0.00 H new ATOM 0 HG3 GLU B 54 -11.561 4.906 18.813 1.00 0.00 H new ATOM 185 N LEU B 55 -8.339 7.515 21.479 1.00 0.00 N ATOM 186 CA LEU B 55 -7.442 8.009 22.509 1.00 0.00 C ATOM 187 C LEU B 55 -7.508 9.529 22.604 1.00 0.00 C ATOM 188 O LEU B 55 -7.659 10.076 23.697 1.00 0.00 O ATOM 189 CB LEU B 55 -6.024 7.533 22.179 1.00 0.00 C ATOM 190 CG LEU B 55 -5.152 7.417 23.432 1.00 0.00 C ATOM 191 CD1 LEU B 55 -4.091 6.347 23.186 1.00 0.00 C ATOM 192 CD2 LEU B 55 -4.469 8.745 23.760 1.00 0.00 C ATOM 0 H LEU B 55 -7.865 7.189 20.637 1.00 0.00 H new ATOM 0 HA LEU B 55 -7.741 7.618 23.482 1.00 0.00 H new ATOM 0 HB2 LEU B 55 -6.073 6.565 21.681 1.00 0.00 H new ATOM 0 HB3 LEU B 55 -5.562 8.229 21.479 1.00 0.00 H new ATOM 0 HG LEU B 55 -5.785 7.148 24.278 1.00 0.00 H new ATOM 0 HD11 LEU B 55 -3.460 6.251 24.069 1.00 0.00 H new ATOM 0 HD12 LEU B 55 -4.577 5.393 22.981 1.00 0.00 H new ATOM 0 HD13 LEU B 55 -3.478 6.632 22.331 1.00 0.00 H new ATOM 0 HD21 LEU B 55 -3.858 8.628 24.655 1.00 0.00 H new ATOM 0 HD22 LEU B 55 -3.836 9.045 22.925 1.00 0.00 H new ATOM 0 HD23 LEU B 55 -5.226 9.510 23.935 1.00 0.00 H new ATOM 204 N ARG B 56 -7.396 10.211 21.459 1.00 0.00 N ATOM 205 CA ARG B 56 -7.421 11.664 21.415 1.00 0.00 C ATOM 206 C ARG B 56 -7.922 12.146 20.051 1.00 0.00 C ATOM 207 O ARG B 56 -7.125 12.554 19.209 1.00 0.00 O ATOM 208 CB ARG B 56 -6.010 12.185 21.722 1.00 0.00 C ATOM 209 CG ARG B 56 -5.887 13.713 21.769 1.00 0.00 C ATOM 210 CD ARG B 56 -6.824 14.350 22.796 1.00 0.00 C ATOM 211 NE ARG B 56 -8.170 14.551 22.248 1.00 0.00 N ATOM 212 CZ ARG B 56 -9.291 14.613 22.973 1.00 0.00 C ATOM 213 NH1 ARG B 56 -9.261 14.482 24.297 1.00 0.00 N ATOM 214 NH2 ARG B 56 -10.456 14.807 22.362 1.00 0.00 N ATOM 0 H ARG B 56 -7.286 9.768 20.547 1.00 0.00 H new ATOM 0 HA ARG B 56 -8.111 12.055 22.163 1.00 0.00 H new ATOM 0 HB2 ARG B 56 -5.688 11.779 22.681 1.00 0.00 H new ATOM 0 HB3 ARG B 56 -5.324 11.802 20.967 1.00 0.00 H new ATOM 0 HG2 ARG B 56 -4.858 13.983 22.006 1.00 0.00 H new ATOM 0 HG3 ARG B 56 -6.105 14.121 20.782 1.00 0.00 H new ATOM 0 HD2 ARG B 56 -6.882 13.715 23.680 1.00 0.00 H new ATOM 0 HD3 ARG B 56 -6.415 15.308 23.118 1.00 0.00 H new ATOM 0 HE ARG B 56 -8.257 14.651 21.237 1.00 0.00 H new ATOM 0 HH11 ARG B 56 -8.372 14.332 24.775 1.00 0.00 H new ATOM 0 HH12 ARG B 56 -10.127 14.532 24.834 1.00 0.00 H new ATOM 0 HH21 ARG B 56 -10.489 14.907 21.347 1.00 0.00 H new ATOM 0 HH22 ARG B 56 -11.316 14.856 22.908 1.00 0.00 H new ATOM 228 N PRO B 57 -9.242 12.107 19.818 1.00 0.00 N ATOM 229 CA PRO B 57 -9.851 12.638 18.610 1.00 0.00 C ATOM 230 C PRO B 57 -9.784 14.165 18.618 1.00 0.00 C ATOM 231 O PRO B 57 -9.363 14.764 19.607 1.00 0.00 O ATOM 232 CB PRO B 57 -11.297 12.144 18.640 1.00 0.00 C ATOM 233 CG PRO B 57 -11.586 11.992 20.132 1.00 0.00 C ATOM 234 CD PRO B 57 -10.243 11.548 20.706 1.00 0.00 C ATOM 0 HA PRO B 57 -9.340 12.310 17.705 1.00 0.00 H new ATOM 0 HB2 PRO B 57 -11.975 12.856 18.170 1.00 0.00 H new ATOM 0 HB3 PRO B 57 -11.410 11.198 18.110 1.00 0.00 H new ATOM 0 HG2 PRO B 57 -11.922 12.930 20.574 1.00 0.00 H new ATOM 0 HG3 PRO B 57 -12.367 11.254 20.318 1.00 0.00 H new ATOM 0 HD2 PRO B 57 -10.112 11.912 21.725 1.00 0.00 H new ATOM 0 HD3 PRO B 57 -10.172 10.461 20.744 1.00 0.00 H new ATOM 242 N GLY B 58 -10.199 14.796 17.515 1.00 0.00 N ATOM 243 CA GLY B 58 -10.158 16.245 17.392 1.00 0.00 C ATOM 244 C GLY B 58 -9.035 16.686 16.461 1.00 0.00 C ATOM 245 O GLY B 58 -8.221 17.533 16.826 1.00 0.00 O ATOM 0 H GLY B 58 -10.568 14.317 16.694 1.00 0.00 H new ATOM 0 HA2 GLY B 58 -11.113 16.608 17.012 1.00 0.00 H new ATOM 0 HA3 GLY B 58 -10.016 16.693 18.376 1.00 0.00 H new ATOM 249 N LEU B 59 -8.990 16.109 15.258 1.00 0.00 N ATOM 250 CA LEU B 59 -7.950 16.356 14.279 1.00 0.00 C ATOM 251 C LEU B 59 -8.553 16.661 12.915 1.00 0.00 C ATOM 252 O LEU B 59 -9.774 16.714 12.762 1.00 0.00 O ATOM 253 CB LEU B 59 -7.035 15.137 14.207 1.00 0.00 C ATOM 254 CG LEU B 59 -7.781 13.810 14.335 1.00 0.00 C ATOM 255 CD1 LEU B 59 -8.849 13.644 13.259 1.00 0.00 C ATOM 256 CD2 LEU B 59 -6.733 12.721 14.152 1.00 0.00 C ATOM 0 H LEU B 59 -9.695 15.444 14.939 1.00 0.00 H new ATOM 0 HA LEU B 59 -7.368 17.226 14.582 1.00 0.00 H new ATOM 0 HB2 LEU B 59 -6.496 15.152 13.260 1.00 0.00 H new ATOM 0 HB3 LEU B 59 -6.290 15.204 14.999 1.00 0.00 H new ATOM 0 HG LEU B 59 -8.286 13.763 15.300 1.00 0.00 H new ATOM 0 HD11 LEU B 59 -9.352 12.686 13.391 1.00 0.00 H new ATOM 0 HD12 LEU B 59 -9.577 14.451 13.341 1.00 0.00 H new ATOM 0 HD13 LEU B 59 -8.382 13.676 12.275 1.00 0.00 H new ATOM 0 HD21 LEU B 59 -7.207 11.743 14.233 1.00 0.00 H new ATOM 0 HD22 LEU B 59 -6.272 12.821 13.169 1.00 0.00 H new ATOM 0 HD23 LEU B 59 -5.968 12.819 14.923 1.00 0.00 H new ATOM 268 N LYS B 60 -7.684 16.862 11.921 1.00 0.00 N ATOM 269 CA LYS B 60 -8.105 17.196 10.572 1.00 0.00 C ATOM 270 C LYS B 60 -7.240 16.485 9.534 1.00 0.00 C ATOM 271 O LYS B 60 -6.095 16.871 9.318 1.00 0.00 O ATOM 272 CB LYS B 60 -8.009 18.710 10.375 1.00 0.00 C ATOM 273 CG LYS B 60 -8.957 19.481 11.298 1.00 0.00 C ATOM 274 CD LYS B 60 -8.526 20.942 11.410 1.00 0.00 C ATOM 275 CE LYS B 60 -7.209 21.018 12.186 1.00 0.00 C ATOM 276 NZ LYS B 60 -6.784 22.418 12.378 1.00 0.00 N ATOM 0 H LYS B 60 -6.673 16.796 12.036 1.00 0.00 H new ATOM 0 HA LYS B 60 -9.135 16.866 10.437 1.00 0.00 H new ATOM 0 HB2 LYS B 60 -6.984 19.033 10.559 1.00 0.00 H new ATOM 0 HB3 LYS B 60 -8.238 18.954 9.338 1.00 0.00 H new ATOM 0 HG2 LYS B 60 -9.975 19.425 10.912 1.00 0.00 H new ATOM 0 HG3 LYS B 60 -8.965 19.022 12.286 1.00 0.00 H new ATOM 0 HD2 LYS B 60 -8.403 21.375 10.417 1.00 0.00 H new ATOM 0 HD3 LYS B 60 -9.296 21.523 11.918 1.00 0.00 H new ATOM 0 HE2 LYS B 60 -7.327 20.534 13.156 1.00 0.00 H new ATOM 0 HE3 LYS B 60 -6.435 20.470 11.649 1.00 0.00 H new ATOM 0 HZ1 LYS B 60 -5.889 22.440 12.907 1.00 0.00 H new ATOM 0 HZ2 LYS B 60 -6.650 22.870 11.451 1.00 0.00 H new ATOM 0 HZ3 LYS B 60 -7.514 22.932 12.912 1.00 0.00 H new ATOM 290 N TYR B 61 -7.778 15.446 8.888 1.00 0.00 N ATOM 291 CA TYR B 61 -7.081 14.758 7.812 1.00 0.00 C ATOM 292 C TYR B 61 -7.293 15.472 6.488 1.00 0.00 C ATOM 293 O TYR B 61 -8.284 16.175 6.293 1.00 0.00 O ATOM 294 CB TYR B 61 -7.594 13.322 7.686 1.00 0.00 C ATOM 295 CG TYR B 61 -7.083 12.397 8.762 1.00 0.00 C ATOM 296 CD1 TYR B 61 -7.658 12.416 10.039 1.00 0.00 C ATOM 297 CD2 TYR B 61 -6.022 11.521 8.483 1.00 0.00 C ATOM 298 CE1 TYR B 61 -7.169 11.568 11.042 1.00 0.00 C ATOM 299 CE2 TYR B 61 -5.547 10.647 9.470 1.00 0.00 C ATOM 300 CZ TYR B 61 -6.122 10.669 10.757 1.00 0.00 C ATOM 301 OH TYR B 61 -5.663 9.826 11.724 1.00 0.00 O ATOM 0 H TYR B 61 -8.701 15.066 9.098 1.00 0.00 H new ATOM 0 HA TYR B 61 -6.018 14.753 8.051 1.00 0.00 H new ATOM 0 HB2 TYR B 61 -8.684 13.331 7.715 1.00 0.00 H new ATOM 0 HB3 TYR B 61 -7.305 12.927 6.712 1.00 0.00 H new ATOM 0 HD1 TYR B 61 -8.479 13.085 10.251 1.00 0.00 H new ATOM 0 HD2 TYR B 61 -5.569 11.521 7.502 1.00 0.00 H new ATOM 0 HE1 TYR B 61 -7.595 11.604 12.034 1.00 0.00 H new ATOM 0 HE2 TYR B 61 -4.744 9.960 9.246 1.00 0.00 H new ATOM 0 HH TYR B 61 -6.392 9.610 12.342 1.00 0.00 H new ATOM 311 N ASP B 62 -6.338 15.273 5.581 1.00 0.00 N ATOM 312 CA ASP B 62 -6.445 15.707 4.198 1.00 0.00 C ATOM 313 C ASP B 62 -5.908 14.614 3.277 1.00 0.00 C ATOM 314 O ASP B 62 -5.175 13.730 3.712 1.00 0.00 O ATOM 315 CB ASP B 62 -5.701 17.026 3.991 1.00 0.00 C ATOM 316 CG ASP B 62 -6.407 18.186 4.691 1.00 0.00 C ATOM 317 OD1 ASP B 62 -7.431 18.648 4.142 1.00 0.00 O ATOM 318 OD2 ASP B 62 -5.917 18.600 5.765 1.00 0.00 O ATOM 0 H ASP B 62 -5.460 14.800 5.793 1.00 0.00 H new ATOM 0 HA ASP B 62 -7.493 15.881 3.953 1.00 0.00 H new ATOM 0 HB2 ASP B 62 -4.684 16.935 4.373 1.00 0.00 H new ATOM 0 HB3 ASP B 62 -5.623 17.237 2.924 1.00 0.00 H new ATOM 323 N PHE B 63 -6.275 14.674 1.995 1.00 0.00 N ATOM 324 CA PHE B 63 -5.848 13.703 1.002 1.00 0.00 C ATOM 325 C PHE B 63 -5.050 14.415 -0.076 1.00 0.00 C ATOM 326 O PHE B 63 -5.409 15.514 -0.497 1.00 0.00 O ATOM 327 CB PHE B 63 -7.069 13.022 0.393 1.00 0.00 C ATOM 328 CG PHE B 63 -6.781 12.290 -0.901 1.00 0.00 C ATOM 329 CD1 PHE B 63 -6.376 10.947 -0.883 1.00 0.00 C ATOM 330 CD2 PHE B 63 -6.916 12.958 -2.128 1.00 0.00 C ATOM 331 CE1 PHE B 63 -6.100 10.281 -2.084 1.00 0.00 C ATOM 332 CE2 PHE B 63 -6.637 12.292 -3.328 1.00 0.00 C ATOM 333 CZ PHE B 63 -6.231 10.951 -3.308 1.00 0.00 C ATOM 0 H PHE B 63 -6.881 15.405 1.621 1.00 0.00 H new ATOM 0 HA PHE B 63 -5.222 12.943 1.470 1.00 0.00 H new ATOM 0 HB2 PHE B 63 -7.477 12.315 1.116 1.00 0.00 H new ATOM 0 HB3 PHE B 63 -7.839 13.772 0.211 1.00 0.00 H new ATOM 0 HD1 PHE B 63 -6.277 10.426 0.058 1.00 0.00 H new ATOM 0 HD2 PHE B 63 -7.236 13.989 -2.147 1.00 0.00 H new ATOM 0 HE1 PHE B 63 -5.785 9.248 -2.067 1.00 0.00 H new ATOM 0 HE2 PHE B 63 -6.735 12.812 -4.269 1.00 0.00 H new ATOM 0 HZ PHE B 63 -6.020 10.435 -4.233 1.00 0.00 H new ATOM 343 N LEU B 64 -3.966 13.775 -0.516 1.00 0.00 N ATOM 344 CA LEU B 64 -3.056 14.330 -1.498 1.00 0.00 C ATOM 345 C LEU B 64 -2.943 13.386 -2.698 1.00 0.00 C ATOM 346 O LEU B 64 -3.236 12.191 -2.605 1.00 0.00 O ATOM 347 CB LEU B 64 -1.694 14.595 -0.848 1.00 0.00 C ATOM 348 CG LEU B 64 -1.620 15.798 0.102 1.00 0.00 C ATOM 349 CD1 LEU B 64 -2.421 17.010 -0.371 1.00 0.00 C ATOM 350 CD2 LEU B 64 -2.092 15.425 1.502 1.00 0.00 C ATOM 0 H LEU B 64 -3.699 12.846 -0.192 1.00 0.00 H new ATOM 0 HA LEU B 64 -3.441 15.282 -1.864 1.00 0.00 H new ATOM 0 HB2 LEU B 64 -1.399 13.703 -0.295 1.00 0.00 H new ATOM 0 HB3 LEU B 64 -0.958 14.738 -1.640 1.00 0.00 H new ATOM 0 HG LEU B 64 -0.567 16.079 0.114 1.00 0.00 H new ATOM 0 HD11 LEU B 64 -2.319 17.819 0.353 1.00 0.00 H new ATOM 0 HD12 LEU B 64 -2.044 17.340 -1.339 1.00 0.00 H new ATOM 0 HD13 LEU B 64 -3.472 16.737 -0.465 1.00 0.00 H new ATOM 0 HD21 LEU B 64 -2.028 16.298 2.152 1.00 0.00 H new ATOM 0 HD22 LEU B 64 -3.125 15.080 1.458 1.00 0.00 H new ATOM 0 HD23 LEU B 64 -1.461 14.630 1.899 1.00 0.00 H new ATOM 362 N SER B 65 -2.508 13.965 -3.822 1.00 0.00 N ATOM 363 CA SER B 65 -2.554 13.385 -5.158 1.00 0.00 C ATOM 364 C SER B 65 -1.903 12.011 -5.300 1.00 0.00 C ATOM 365 O SER B 65 -1.252 11.502 -4.389 1.00 0.00 O ATOM 366 CB SER B 65 -1.939 14.371 -6.151 1.00 0.00 C ATOM 367 OG SER B 65 -0.581 14.596 -5.834 1.00 0.00 O ATOM 0 H SER B 65 -2.095 14.897 -3.819 1.00 0.00 H new ATOM 0 HA SER B 65 -3.608 13.209 -5.372 1.00 0.00 H new ATOM 0 HB2 SER B 65 -2.024 13.979 -7.164 1.00 0.00 H new ATOM 0 HB3 SER B 65 -2.487 15.313 -6.127 1.00 0.00 H new ATOM 0 HG SER B 65 -0.195 15.227 -6.477 1.00 0.00 H new ATOM 373 N GLU B 66 -2.092 11.412 -6.480 1.00 0.00 N ATOM 374 CA GLU B 66 -1.632 10.069 -6.797 1.00 0.00 C ATOM 375 C GLU B 66 -0.638 10.052 -7.958 1.00 0.00 C ATOM 376 O GLU B 66 -0.356 11.080 -8.574 1.00 0.00 O ATOM 377 CB GLU B 66 -2.843 9.170 -7.088 1.00 0.00 C ATOM 378 CG GLU B 66 -3.929 9.813 -7.959 1.00 0.00 C ATOM 379 CD GLU B 66 -3.385 10.408 -9.255 1.00 0.00 C ATOM 380 OE1 GLU B 66 -3.031 9.610 -10.151 1.00 0.00 O ATOM 381 OE2 GLU B 66 -3.330 11.656 -9.339 1.00 0.00 O ATOM 0 H GLU B 66 -2.580 11.863 -7.254 1.00 0.00 H new ATOM 0 HA GLU B 66 -1.094 9.682 -5.932 1.00 0.00 H new ATOM 0 HB2 GLU B 66 -2.494 8.262 -7.580 1.00 0.00 H new ATOM 0 HB3 GLU B 66 -3.289 8.868 -6.140 1.00 0.00 H new ATOM 0 HG2 GLU B 66 -4.684 9.064 -8.199 1.00 0.00 H new ATOM 0 HG3 GLU B 66 -4.427 10.596 -7.388 1.00 0.00 H new ATOM 388 N SER B 67 -0.108 8.861 -8.248 1.00 0.00 N ATOM 389 CA SER B 67 0.804 8.618 -9.357 1.00 0.00 C ATOM 390 C SER B 67 0.614 7.186 -9.855 1.00 0.00 C ATOM 391 O SER B 67 -0.058 6.389 -9.203 1.00 0.00 O ATOM 392 CB SER B 67 2.241 8.846 -8.884 1.00 0.00 C ATOM 393 OG SER B 67 3.133 8.787 -9.977 1.00 0.00 O ATOM 0 H SER B 67 -0.309 8.023 -7.703 1.00 0.00 H new ATOM 0 HA SER B 67 0.596 9.303 -10.179 1.00 0.00 H new ATOM 0 HB2 SER B 67 2.320 9.816 -8.394 1.00 0.00 H new ATOM 0 HB3 SER B 67 2.511 8.092 -8.144 1.00 0.00 H new ATOM 0 HG SER B 67 4.048 8.936 -9.661 1.00 0.00 H new ATOM 399 N GLY B 68 1.203 6.853 -11.008 1.00 0.00 N ATOM 400 CA GLY B 68 1.068 5.542 -11.630 1.00 0.00 C ATOM 401 C GLY B 68 -0.142 5.496 -12.561 1.00 0.00 C ATOM 402 O GLY B 68 -0.916 6.450 -12.626 1.00 0.00 O ATOM 0 H GLY B 68 1.792 7.496 -11.537 1.00 0.00 H new ATOM 0 HA2 GLY B 68 1.972 5.308 -12.192 1.00 0.00 H new ATOM 0 HA3 GLY B 68 0.966 4.779 -10.858 1.00 0.00 H new ATOM 406 N GLU B 69 -0.307 4.385 -13.285 1.00 0.00 N ATOM 407 CA GLU B 69 -1.378 4.226 -14.264 1.00 0.00 C ATOM 408 C GLU B 69 -2.039 2.855 -14.126 1.00 0.00 C ATOM 409 O GLU B 69 -1.808 1.964 -14.940 1.00 0.00 O ATOM 410 CB GLU B 69 -0.827 4.434 -15.678 1.00 0.00 C ATOM 411 CG GLU B 69 -0.296 5.856 -15.863 1.00 0.00 C ATOM 412 CD GLU B 69 0.184 6.073 -17.298 1.00 0.00 C ATOM 413 OE1 GLU B 69 1.371 5.776 -17.561 1.00 0.00 O ATOM 414 OE2 GLU B 69 -0.639 6.533 -18.120 1.00 0.00 O ATOM 0 H GLU B 69 0.302 3.570 -13.206 1.00 0.00 H new ATOM 0 HA GLU B 69 -2.142 4.980 -14.077 1.00 0.00 H new ATOM 0 HB2 GLU B 69 -0.028 3.717 -15.868 1.00 0.00 H new ATOM 0 HB3 GLU B 69 -1.612 4.238 -16.409 1.00 0.00 H new ATOM 0 HG2 GLU B 69 -1.079 6.576 -15.624 1.00 0.00 H new ATOM 0 HG3 GLU B 69 0.525 6.036 -15.169 1.00 0.00 H new ATOM 421 N SER B 70 -2.867 2.692 -13.089 1.00 0.00 N ATOM 422 CA SER B 70 -3.549 1.442 -12.748 1.00 0.00 C ATOM 423 C SER B 70 -2.586 0.313 -12.369 1.00 0.00 C ATOM 424 O SER B 70 -3.030 -0.789 -12.052 1.00 0.00 O ATOM 425 CB SER B 70 -4.498 1.018 -13.869 1.00 0.00 C ATOM 426 OG SER B 70 -5.434 2.047 -14.114 1.00 0.00 O ATOM 0 H SER B 70 -3.087 3.451 -12.444 1.00 0.00 H new ATOM 0 HA SER B 70 -4.139 1.642 -11.853 1.00 0.00 H new ATOM 0 HB2 SER B 70 -3.933 0.804 -14.776 1.00 0.00 H new ATOM 0 HB3 SER B 70 -5.016 0.100 -13.592 1.00 0.00 H new ATOM 0 HG SER B 70 -6.040 1.773 -14.834 1.00 0.00 H new ATOM 432 N HIS B 71 -1.279 0.579 -12.397 1.00 0.00 N ATOM 433 CA HIS B 71 -0.251 -0.335 -11.921 1.00 0.00 C ATOM 434 C HIS B 71 0.777 0.484 -11.151 1.00 0.00 C ATOM 435 O HIS B 71 0.968 1.663 -11.448 1.00 0.00 O ATOM 436 CB HIS B 71 0.398 -1.070 -13.095 1.00 0.00 C ATOM 437 CG HIS B 71 1.164 -0.154 -14.014 1.00 0.00 C ATOM 438 ND1 HIS B 71 0.616 0.757 -14.884 1.00 0.00 N ATOM 439 CD2 HIS B 71 2.526 -0.076 -14.133 1.00 0.00 C ATOM 440 CE1 HIS B 71 1.629 1.387 -15.502 1.00 0.00 C ATOM 441 NE2 HIS B 71 2.814 0.907 -15.086 1.00 0.00 N ATOM 0 H HIS B 71 -0.903 1.455 -12.759 1.00 0.00 H new ATOM 0 HA HIS B 71 -0.686 -1.093 -11.269 1.00 0.00 H new ATOM 0 HB2 HIS B 71 1.072 -1.835 -12.709 1.00 0.00 H new ATOM 0 HB3 HIS B 71 -0.375 -1.585 -13.666 1.00 0.00 H new ATOM 0 HD1 HIS B 71 -0.379 0.925 -15.034 1.00 0.00 H new ATOM 0 HD2 HIS B 71 3.248 -0.667 -13.589 1.00 0.00 H new ATOM 0 HE1 HIS B 71 1.508 2.172 -16.234 1.00 0.00 H new ATOM 449 N ALA B 72 1.439 -0.135 -10.167 1.00 0.00 N ATOM 450 CA ALA B 72 2.343 0.563 -9.261 1.00 0.00 C ATOM 451 C ALA B 72 1.708 1.845 -8.701 1.00 0.00 C ATOM 452 O ALA B 72 2.416 2.738 -8.237 1.00 0.00 O ATOM 453 CB ALA B 72 3.667 0.833 -9.977 1.00 0.00 C ATOM 0 H ALA B 72 1.359 -1.135 -9.981 1.00 0.00 H new ATOM 0 HA ALA B 72 2.543 -0.071 -8.397 1.00 0.00 H new ATOM 0 HB1 ALA B 72 4.346 1.355 -9.302 1.00 0.00 H new ATOM 0 HB2 ALA B 72 4.115 -0.113 -10.282 1.00 0.00 H new ATOM 0 HB3 ALA B 72 3.485 1.449 -10.857 1.00 0.00 H new ATOM 459 N LYS B 73 0.371 1.933 -8.749 1.00 0.00 N ATOM 460 CA LYS B 73 -0.385 3.109 -8.347 1.00 0.00 C ATOM 461 C LYS B 73 -0.082 3.465 -6.895 1.00 0.00 C ATOM 462 O LYS B 73 0.177 2.583 -6.078 1.00 0.00 O ATOM 463 CB LYS B 73 -1.881 2.819 -8.535 1.00 0.00 C ATOM 464 CG LYS B 73 -2.729 4.095 -8.478 1.00 0.00 C ATOM 465 CD LYS B 73 -2.678 4.847 -9.809 1.00 0.00 C ATOM 466 CE LYS B 73 -3.201 6.275 -9.635 1.00 0.00 C ATOM 467 NZ LYS B 73 -3.166 7.009 -10.913 1.00 0.00 N ATOM 0 H LYS B 73 -0.219 1.168 -9.076 1.00 0.00 H new ATOM 0 HA LYS B 73 -0.099 3.961 -8.964 1.00 0.00 H new ATOM 0 HB2 LYS B 73 -2.036 2.324 -9.494 1.00 0.00 H new ATOM 0 HB3 LYS B 73 -2.215 2.127 -7.762 1.00 0.00 H new ATOM 0 HG2 LYS B 73 -3.762 3.839 -8.240 1.00 0.00 H new ATOM 0 HG3 LYS B 73 -2.368 4.741 -7.677 1.00 0.00 H new ATOM 0 HD2 LYS B 73 -1.654 4.871 -10.182 1.00 0.00 H new ATOM 0 HD3 LYS B 73 -3.276 4.322 -10.554 1.00 0.00 H new ATOM 0 HE2 LYS B 73 -4.222 6.248 -9.254 1.00 0.00 H new ATOM 0 HE3 LYS B 73 -2.598 6.799 -8.894 1.00 0.00 H new ATOM 0 HZ1 LYS B 73 -3.227 8.031 -10.728 1.00 0.00 H new ATOM 0 HZ2 LYS B 73 -2.277 6.799 -11.410 1.00 0.00 H new ATOM 0 HZ3 LYS B 73 -3.970 6.716 -11.504 1.00 0.00 H new ATOM 481 N SER B 74 -0.118 4.760 -6.577 1.00 0.00 N ATOM 482 CA SER B 74 0.066 5.232 -5.215 1.00 0.00 C ATOM 483 C SER B 74 -0.802 6.458 -4.960 1.00 0.00 C ATOM 484 O SER B 74 -1.215 7.139 -5.896 1.00 0.00 O ATOM 485 CB SER B 74 1.539 5.561 -4.973 1.00 0.00 C ATOM 486 OG SER B 74 1.965 6.581 -5.853 1.00 0.00 O ATOM 0 H SER B 74 -0.275 5.504 -7.257 1.00 0.00 H new ATOM 0 HA SER B 74 -0.236 4.446 -4.523 1.00 0.00 H new ATOM 0 HB2 SER B 74 1.683 5.879 -3.940 1.00 0.00 H new ATOM 0 HB3 SER B 74 2.147 4.668 -5.119 1.00 0.00 H new ATOM 0 HG SER B 74 2.909 6.783 -5.687 1.00 0.00 H new ATOM 492 N PHE B 75 -1.070 6.730 -3.682 1.00 0.00 N ATOM 493 CA PHE B 75 -1.883 7.839 -3.211 1.00 0.00 C ATOM 494 C PHE B 75 -1.272 8.334 -1.906 1.00 0.00 C ATOM 495 O PHE B 75 -0.378 7.678 -1.373 1.00 0.00 O ATOM 496 CB PHE B 75 -3.315 7.358 -2.959 1.00 0.00 C ATOM 497 CG PHE B 75 -3.961 6.660 -4.136 1.00 0.00 C ATOM 498 CD1 PHE B 75 -3.626 5.329 -4.421 1.00 0.00 C ATOM 499 CD2 PHE B 75 -4.888 7.335 -4.940 1.00 0.00 C ATOM 500 CE1 PHE B 75 -4.199 4.680 -5.523 1.00 0.00 C ATOM 501 CE2 PHE B 75 -5.465 6.686 -6.040 1.00 0.00 C ATOM 502 CZ PHE B 75 -5.115 5.362 -6.334 1.00 0.00 C ATOM 0 H PHE B 75 -0.709 6.156 -2.920 1.00 0.00 H new ATOM 0 HA PHE B 75 -1.910 8.638 -3.952 1.00 0.00 H new ATOM 0 HB2 PHE B 75 -3.311 6.678 -2.107 1.00 0.00 H new ATOM 0 HB3 PHE B 75 -3.928 8.215 -2.680 1.00 0.00 H new ATOM 0 HD1 PHE B 75 -2.925 4.803 -3.790 1.00 0.00 H new ATOM 0 HD2 PHE B 75 -5.158 8.356 -4.712 1.00 0.00 H new ATOM 0 HE1 PHE B 75 -3.935 3.657 -5.746 1.00 0.00 H new ATOM 0 HE2 PHE B 75 -6.179 7.207 -6.661 1.00 0.00 H new ATOM 0 HZ PHE B 75 -5.552 4.866 -7.188 1.00 0.00 H new ATOM 512 N VAL B 76 -1.728 9.471 -1.373 1.00 0.00 N ATOM 513 CA VAL B 76 -1.213 9.882 -0.075 1.00 0.00 C ATOM 514 C VAL B 76 -2.262 10.642 0.728 1.00 0.00 C ATOM 515 O VAL B 76 -3.207 11.202 0.179 1.00 0.00 O ATOM 516 CB VAL B 76 0.109 10.652 -0.262 1.00 0.00 C ATOM 517 CG1 VAL B 76 0.093 11.552 -1.495 1.00 0.00 C ATOM 518 CG2 VAL B 76 0.497 11.489 0.957 1.00 0.00 C ATOM 0 H VAL B 76 -2.417 10.092 -1.797 1.00 0.00 H new ATOM 0 HA VAL B 76 -0.986 9.000 0.524 1.00 0.00 H new ATOM 0 HB VAL B 76 0.860 9.873 -0.398 1.00 0.00 H new ATOM 0 HG11 VAL B 76 1.048 12.071 -1.579 1.00 0.00 H new ATOM 0 HG12 VAL B 76 -0.070 10.946 -2.386 1.00 0.00 H new ATOM 0 HG13 VAL B 76 -0.710 12.283 -1.401 1.00 0.00 H new ATOM 0 HG21 VAL B 76 1.436 12.005 0.760 1.00 0.00 H new ATOM 0 HG22 VAL B 76 -0.284 12.222 1.159 1.00 0.00 H new ATOM 0 HG23 VAL B 76 0.616 10.838 1.823 1.00 0.00 H new ATOM 528 N MET B 77 -2.076 10.650 2.049 1.00 0.00 N ATOM 529 CA MET B 77 -2.888 11.390 2.996 1.00 0.00 C ATOM 530 C MET B 77 -1.956 12.248 3.840 1.00 0.00 C ATOM 531 O MET B 77 -0.772 11.948 3.977 1.00 0.00 O ATOM 532 CB MET B 77 -3.604 10.422 3.946 1.00 0.00 C ATOM 533 CG MET B 77 -4.714 9.607 3.287 1.00 0.00 C ATOM 534 SD MET B 77 -6.124 10.578 2.701 1.00 0.00 S ATOM 535 CE MET B 77 -6.808 11.137 4.284 1.00 0.00 C ATOM 0 H MET B 77 -1.328 10.121 2.497 1.00 0.00 H new ATOM 0 HA MET B 77 -3.620 11.990 2.455 1.00 0.00 H new ATOM 0 HB2 MET B 77 -2.870 9.738 4.371 1.00 0.00 H new ATOM 0 HB3 MET B 77 -4.028 10.990 4.774 1.00 0.00 H new ATOM 0 HG2 MET B 77 -4.292 9.060 2.444 1.00 0.00 H new ATOM 0 HG3 MET B 77 -5.073 8.865 4.000 1.00 0.00 H new ATOM 0 HE1 MET B 77 -7.646 11.810 4.101 1.00 0.00 H new ATOM 0 HE2 MET B 77 -7.152 10.275 4.856 1.00 0.00 H new ATOM 0 HE3 MET B 77 -6.037 11.662 4.848 1.00 0.00 H new ATOM 545 N SER B 78 -2.504 13.318 4.408 1.00 0.00 N ATOM 546 CA SER B 78 -1.831 14.076 5.446 1.00 0.00 C ATOM 547 C SER B 78 -2.795 14.282 6.605 1.00 0.00 C ATOM 548 O SER B 78 -3.984 13.990 6.488 1.00 0.00 O ATOM 549 CB SER B 78 -1.308 15.406 4.904 1.00 0.00 C ATOM 550 OG SER B 78 -2.385 16.244 4.550 1.00 0.00 O ATOM 0 H SER B 78 -3.425 13.680 4.159 1.00 0.00 H new ATOM 0 HA SER B 78 -0.963 13.521 5.800 1.00 0.00 H new ATOM 0 HB2 SER B 78 -0.689 15.895 5.656 1.00 0.00 H new ATOM 0 HB3 SER B 78 -0.674 15.229 4.035 1.00 0.00 H new ATOM 0 HG SER B 78 -2.039 17.094 4.206 1.00 0.00 H new ATOM 556 N VAL B 79 -2.295 14.788 7.734 1.00 0.00 N ATOM 557 CA VAL B 79 -3.147 15.055 8.880 1.00 0.00 C ATOM 558 C VAL B 79 -2.635 16.279 9.625 1.00 0.00 C ATOM 559 O VAL B 79 -1.487 16.685 9.455 1.00 0.00 O ATOM 560 CB VAL B 79 -3.187 13.860 9.848 1.00 0.00 C ATOM 561 CG1 VAL B 79 -4.538 13.801 10.555 1.00 0.00 C ATOM 562 CG2 VAL B 79 -2.857 12.512 9.211 1.00 0.00 C ATOM 0 H VAL B 79 -1.311 15.018 7.873 1.00 0.00 H new ATOM 0 HA VAL B 79 -4.157 15.231 8.509 1.00 0.00 H new ATOM 0 HB VAL B 79 -2.390 14.039 10.570 1.00 0.00 H new ATOM 0 HG11 VAL B 79 -4.555 12.951 11.238 1.00 0.00 H new ATOM 0 HG12 VAL B 79 -4.695 14.721 11.117 1.00 0.00 H new ATOM 0 HG13 VAL B 79 -5.331 13.688 9.816 1.00 0.00 H new ATOM 0 HG21 VAL B 79 -2.910 11.729 9.968 1.00 0.00 H new ATOM 0 HG22 VAL B 79 -3.574 12.299 8.418 1.00 0.00 H new ATOM 0 HG23 VAL B 79 -1.851 12.544 8.792 1.00 0.00 H new ATOM 572 N VAL B 80 -3.501 16.861 10.455 1.00 0.00 N ATOM 573 CA VAL B 80 -3.151 17.932 11.368 1.00 0.00 C ATOM 574 C VAL B 80 -3.732 17.568 12.724 1.00 0.00 C ATOM 575 O VAL B 80 -4.948 17.581 12.908 1.00 0.00 O ATOM 576 CB VAL B 80 -3.672 19.281 10.872 1.00 0.00 C ATOM 577 CG1 VAL B 80 -3.319 20.377 11.878 1.00 0.00 C ATOM 578 CG2 VAL B 80 -3.037 19.636 9.528 1.00 0.00 C ATOM 0 H VAL B 80 -4.483 16.591 10.507 1.00 0.00 H new ATOM 0 HA VAL B 80 -2.069 18.039 11.437 1.00 0.00 H new ATOM 0 HB VAL B 80 -4.754 19.208 10.759 1.00 0.00 H new ATOM 0 HG11 VAL B 80 -3.693 21.335 11.518 1.00 0.00 H new ATOM 0 HG12 VAL B 80 -3.775 20.148 12.841 1.00 0.00 H new ATOM 0 HG13 VAL B 80 -2.236 20.430 11.993 1.00 0.00 H new ATOM 0 HG21 VAL B 80 -3.418 20.599 9.189 1.00 0.00 H new ATOM 0 HG22 VAL B 80 -1.954 19.694 9.641 1.00 0.00 H new ATOM 0 HG23 VAL B 80 -3.285 18.869 8.795 1.00 0.00 H new ATOM 588 N VAL B 81 -2.851 17.242 13.670 1.00 0.00 N ATOM 589 CA VAL B 81 -3.255 16.769 14.987 1.00 0.00 C ATOM 590 C VAL B 81 -2.538 17.576 16.065 1.00 0.00 C ATOM 591 O VAL B 81 -1.315 17.681 16.040 1.00 0.00 O ATOM 592 CB VAL B 81 -2.909 15.281 15.129 1.00 0.00 C ATOM 593 CG1 VAL B 81 -3.500 14.730 16.427 1.00 0.00 C ATOM 594 CG2 VAL B 81 -3.455 14.471 13.953 1.00 0.00 C ATOM 0 H VAL B 81 -1.841 17.299 13.542 1.00 0.00 H new ATOM 0 HA VAL B 81 -4.331 16.897 15.103 1.00 0.00 H new ATOM 0 HB VAL B 81 -1.823 15.192 15.143 1.00 0.00 H new ATOM 0 HG11 VAL B 81 -3.250 13.673 16.521 1.00 0.00 H new ATOM 0 HG12 VAL B 81 -3.088 15.277 17.275 1.00 0.00 H new ATOM 0 HG13 VAL B 81 -4.584 14.847 16.412 1.00 0.00 H new ATOM 0 HG21 VAL B 81 -3.194 13.421 14.082 1.00 0.00 H new ATOM 0 HG22 VAL B 81 -4.539 14.573 13.913 1.00 0.00 H new ATOM 0 HG23 VAL B 81 -3.022 14.841 13.024 1.00 0.00 H new ATOM 604 N ASP B 82 -3.298 18.142 17.008 1.00 0.00 N ATOM 605 CA ASP B 82 -2.771 18.972 18.090 1.00 0.00 C ATOM 606 C ASP B 82 -1.968 20.178 17.581 1.00 0.00 C ATOM 607 O ASP B 82 -1.326 20.876 18.364 1.00 0.00 O ATOM 608 CB ASP B 82 -1.968 18.093 19.056 1.00 0.00 C ATOM 609 CG ASP B 82 -1.595 18.837 20.337 1.00 0.00 C ATOM 610 OD1 ASP B 82 -2.524 19.358 20.994 1.00 0.00 O ATOM 611 OD2 ASP B 82 -0.384 18.881 20.648 1.00 0.00 O ATOM 0 H ASP B 82 -4.312 18.033 17.039 1.00 0.00 H new ATOM 0 HA ASP B 82 -3.611 19.408 18.631 1.00 0.00 H new ATOM 0 HB2 ASP B 82 -2.551 17.207 19.309 1.00 0.00 H new ATOM 0 HB3 ASP B 82 -1.061 17.747 18.561 1.00 0.00 H new ATOM 616 N GLY B 83 -2.001 20.428 16.268 1.00 0.00 N ATOM 617 CA GLY B 83 -1.292 21.526 15.628 1.00 0.00 C ATOM 618 C GLY B 83 -0.095 21.034 14.820 1.00 0.00 C ATOM 619 O GLY B 83 0.470 21.791 14.033 1.00 0.00 O ATOM 0 H GLY B 83 -2.534 19.857 15.612 1.00 0.00 H new ATOM 0 HA2 GLY B 83 -1.975 22.067 14.973 1.00 0.00 H new ATOM 0 HA3 GLY B 83 -0.953 22.231 16.387 1.00 0.00 H new ATOM 623 N GLN B 84 0.295 19.769 15.008 1.00 0.00 N ATOM 624 CA GLN B 84 1.369 19.164 14.247 1.00 0.00 C ATOM 625 C GLN B 84 0.847 18.774 12.866 1.00 0.00 C ATOM 626 O GLN B 84 -0.351 18.867 12.608 1.00 0.00 O ATOM 627 CB GLN B 84 1.886 17.929 14.990 1.00 0.00 C ATOM 628 CG GLN B 84 2.492 18.338 16.329 1.00 0.00 C ATOM 629 CD GLN B 84 3.109 17.156 17.068 1.00 0.00 C ATOM 630 OE1 GLN B 84 3.874 16.385 16.497 1.00 0.00 O ATOM 631 NE2 GLN B 84 2.780 17.002 18.349 1.00 0.00 N ATOM 0 H GLN B 84 -0.131 19.145 15.693 1.00 0.00 H new ATOM 0 HA GLN B 84 2.189 19.873 14.130 1.00 0.00 H new ATOM 0 HB2 GLN B 84 1.070 17.224 15.151 1.00 0.00 H new ATOM 0 HB3 GLN B 84 2.634 17.417 14.384 1.00 0.00 H new ATOM 0 HG2 GLN B 84 3.255 19.099 16.163 1.00 0.00 H new ATOM 0 HG3 GLN B 84 1.720 18.791 16.952 1.00 0.00 H new ATOM 0 HE21 GLN B 84 2.141 17.661 18.794 1.00 0.00 H new ATOM 0 HE22 GLN B 84 3.167 16.225 18.885 1.00 0.00 H new ATOM 640 N PHE B 85 1.741 18.336 11.976 1.00 0.00 N ATOM 641 CA PHE B 85 1.366 17.909 10.636 1.00 0.00 C ATOM 642 C PHE B 85 2.052 16.589 10.303 1.00 0.00 C ATOM 643 O PHE B 85 3.188 16.354 10.715 1.00 0.00 O ATOM 644 CB PHE B 85 1.749 18.995 9.631 1.00 0.00 C ATOM 645 CG PHE B 85 1.573 18.577 8.186 1.00 0.00 C ATOM 646 CD1 PHE B 85 0.337 18.742 7.546 1.00 0.00 C ATOM 647 CD2 PHE B 85 2.654 18.022 7.484 1.00 0.00 C ATOM 648 CE1 PHE B 85 0.180 18.351 6.209 1.00 0.00 C ATOM 649 CE2 PHE B 85 2.497 17.632 6.147 1.00 0.00 C ATOM 650 CZ PHE B 85 1.261 17.798 5.508 1.00 0.00 C ATOM 0 H PHE B 85 2.741 18.269 12.168 1.00 0.00 H new ATOM 0 HA PHE B 85 0.288 17.754 10.586 1.00 0.00 H new ATOM 0 HB2 PHE B 85 1.144 19.882 9.820 1.00 0.00 H new ATOM 0 HB3 PHE B 85 2.789 19.278 9.794 1.00 0.00 H new ATOM 0 HD1 PHE B 85 -0.496 19.171 8.084 1.00 0.00 H new ATOM 0 HD2 PHE B 85 3.608 17.895 7.974 1.00 0.00 H new ATOM 0 HE1 PHE B 85 -0.774 18.476 5.719 1.00 0.00 H new ATOM 0 HE2 PHE B 85 3.329 17.203 5.609 1.00 0.00 H new ATOM 0 HZ PHE B 85 1.141 17.500 4.477 1.00 0.00 H new ATOM 660 N PHE B 86 1.357 15.727 9.556 1.00 0.00 N ATOM 661 CA PHE B 86 1.869 14.415 9.188 1.00 0.00 C ATOM 662 C PHE B 86 1.520 14.062 7.747 1.00 0.00 C ATOM 663 O PHE B 86 0.681 14.712 7.127 1.00 0.00 O ATOM 664 CB PHE B 86 1.292 13.380 10.152 1.00 0.00 C ATOM 665 CG PHE B 86 1.680 13.668 11.581 1.00 0.00 C ATOM 666 CD1 PHE B 86 0.871 14.482 12.388 1.00 0.00 C ATOM 667 CD2 PHE B 86 2.861 13.123 12.095 1.00 0.00 C ATOM 668 CE1 PHE B 86 1.257 14.772 13.703 1.00 0.00 C ATOM 669 CE2 PHE B 86 3.242 13.404 13.412 1.00 0.00 C ATOM 670 CZ PHE B 86 2.442 14.226 14.218 1.00 0.00 C ATOM 0 H PHE B 86 0.425 15.924 9.192 1.00 0.00 H new ATOM 0 HA PHE B 86 2.957 14.424 9.258 1.00 0.00 H new ATOM 0 HB2 PHE B 86 0.205 13.369 10.066 1.00 0.00 H new ATOM 0 HB3 PHE B 86 1.644 12.387 9.873 1.00 0.00 H new ATOM 0 HD1 PHE B 86 -0.050 14.886 11.995 1.00 0.00 H new ATOM 0 HD2 PHE B 86 3.477 12.487 11.477 1.00 0.00 H new ATOM 0 HE1 PHE B 86 0.644 15.414 14.318 1.00 0.00 H new ATOM 0 HE2 PHE B 86 4.155 12.986 13.809 1.00 0.00 H new ATOM 0 HZ PHE B 86 2.738 14.439 15.235 1.00 0.00 H new ATOM 680 N GLU B 87 2.170 13.023 7.218 1.00 0.00 N ATOM 681 CA GLU B 87 1.955 12.546 5.860 1.00 0.00 C ATOM 682 C GLU B 87 2.129 11.026 5.821 1.00 0.00 C ATOM 683 O GLU B 87 2.707 10.441 6.738 1.00 0.00 O ATOM 684 CB GLU B 87 2.951 13.255 4.938 1.00 0.00 C ATOM 685 CG GLU B 87 2.656 12.996 3.460 1.00 0.00 C ATOM 686 CD GLU B 87 3.589 13.814 2.570 1.00 0.00 C ATOM 687 OE1 GLU B 87 4.697 13.310 2.279 1.00 0.00 O ATOM 688 OE2 GLU B 87 3.190 14.935 2.187 1.00 0.00 O ATOM 0 H GLU B 87 2.869 12.486 7.732 1.00 0.00 H new ATOM 0 HA GLU B 87 0.944 12.770 5.521 1.00 0.00 H new ATOM 0 HB2 GLU B 87 2.921 14.328 5.130 1.00 0.00 H new ATOM 0 HB3 GLU B 87 3.961 12.918 5.170 1.00 0.00 H new ATOM 0 HG2 GLU B 87 2.775 11.935 3.241 1.00 0.00 H new ATOM 0 HG3 GLU B 87 1.619 13.252 3.241 1.00 0.00 H new ATOM 695 N GLY B 88 1.630 10.380 4.763 1.00 0.00 N ATOM 696 CA GLY B 88 1.721 8.937 4.617 1.00 0.00 C ATOM 697 C GLY B 88 1.160 8.490 3.272 1.00 0.00 C ATOM 698 O GLY B 88 -0.046 8.568 3.048 1.00 0.00 O ATOM 0 H GLY B 88 1.155 10.847 3.990 1.00 0.00 H new ATOM 0 HA2 GLY B 88 2.761 8.624 4.704 1.00 0.00 H new ATOM 0 HA3 GLY B 88 1.173 8.451 5.424 1.00 0.00 H new ATOM 702 N SER B 89 2.030 8.021 2.373 1.00 0.00 N ATOM 703 CA SER B 89 1.603 7.502 1.082 1.00 0.00 C ATOM 704 C SER B 89 1.333 6.002 1.164 1.00 0.00 C ATOM 705 O SER B 89 1.718 5.345 2.132 1.00 0.00 O ATOM 706 CB SER B 89 2.670 7.803 0.027 1.00 0.00 C ATOM 707 OG SER B 89 3.888 7.181 0.382 1.00 0.00 O ATOM 0 H SER B 89 3.039 7.993 2.522 1.00 0.00 H new ATOM 0 HA SER B 89 0.673 7.993 0.795 1.00 0.00 H new ATOM 0 HB2 SER B 89 2.340 7.445 -0.948 1.00 0.00 H new ATOM 0 HB3 SER B 89 2.814 8.880 -0.060 1.00 0.00 H new ATOM 0 HG SER B 89 4.566 7.376 -0.298 1.00 0.00 H new ATOM 713 N GLY B 90 0.667 5.457 0.143 1.00 0.00 N ATOM 714 CA GLY B 90 0.350 4.038 0.075 1.00 0.00 C ATOM 715 C GLY B 90 -0.205 3.675 -1.297 1.00 0.00 C ATOM 716 O GLY B 90 -0.475 4.557 -2.110 1.00 0.00 O ATOM 0 H GLY B 90 0.334 5.993 -0.659 1.00 0.00 H new ATOM 0 HA2 GLY B 90 1.245 3.450 0.278 1.00 0.00 H new ATOM 0 HA3 GLY B 90 -0.378 3.786 0.846 1.00 0.00 H new ATOM 720 N ARG B 91 -0.381 2.378 -1.564 1.00 0.00 N ATOM 721 CA ARG B 91 -0.889 1.913 -2.851 1.00 0.00 C ATOM 722 C ARG B 91 -2.385 2.174 -3.018 1.00 0.00 C ATOM 723 O ARG B 91 -2.905 2.063 -4.125 1.00 0.00 O ATOM 724 CB ARG B 91 -0.594 0.423 -3.018 1.00 0.00 C ATOM 725 CG ARG B 91 -1.397 -0.414 -2.022 1.00 0.00 C ATOM 726 CD ARG B 91 -0.904 -1.859 -2.041 1.00 0.00 C ATOM 727 NE ARG B 91 -1.841 -2.738 -1.335 1.00 0.00 N ATOM 728 CZ ARG B 91 -1.534 -3.553 -0.324 1.00 0.00 C ATOM 729 NH1 ARG B 91 -0.290 -3.635 0.144 1.00 0.00 N ATOM 730 NH2 ARG B 91 -2.486 -4.300 0.229 1.00 0.00 N ATOM 0 H ARG B 91 -0.177 1.631 -0.900 1.00 0.00 H new ATOM 0 HA ARG B 91 -0.376 2.481 -3.627 1.00 0.00 H new ATOM 0 HB2 ARG B 91 -0.835 0.113 -4.035 1.00 0.00 H new ATOM 0 HB3 ARG B 91 0.471 0.242 -2.874 1.00 0.00 H new ATOM 0 HG2 ARG B 91 -1.295 0.001 -1.019 1.00 0.00 H new ATOM 0 HG3 ARG B 91 -2.457 -0.379 -2.275 1.00 0.00 H new ATOM 0 HD2 ARG B 91 -0.789 -2.195 -3.071 1.00 0.00 H new ATOM 0 HD3 ARG B 91 0.079 -1.919 -1.575 1.00 0.00 H new ATOM 0 HE ARG B 91 -2.813 -2.726 -1.644 1.00 0.00 H new ATOM 0 HH11 ARG B 91 0.449 -3.068 -0.271 1.00 0.00 H new ATOM 0 HH12 ARG B 91 -0.077 -4.264 0.918 1.00 0.00 H new ATOM 0 HH21 ARG B 91 -3.443 -4.247 -0.120 1.00 0.00 H new ATOM 0 HH22 ARG B 91 -2.259 -4.925 1.002 1.00 0.00 H new ATOM 744 N ASN B 92 -3.072 2.517 -1.925 1.00 0.00 N ATOM 745 CA ASN B 92 -4.490 2.842 -1.931 1.00 0.00 C ATOM 746 C ASN B 92 -4.775 3.889 -0.852 1.00 0.00 C ATOM 747 O ASN B 92 -3.909 4.190 -0.029 1.00 0.00 O ATOM 748 CB ASN B 92 -5.317 1.565 -1.734 1.00 0.00 C ATOM 749 CG ASN B 92 -5.019 0.873 -0.414 1.00 0.00 C ATOM 750 OD1 ASN B 92 -5.200 1.461 0.644 1.00 0.00 O ATOM 751 ND2 ASN B 92 -4.564 -0.374 -0.457 1.00 0.00 N ATOM 0 H ASN B 92 -2.647 2.576 -1.000 1.00 0.00 H new ATOM 0 HA ASN B 92 -4.776 3.269 -2.892 1.00 0.00 H new ATOM 0 HB2 ASN B 92 -6.377 1.813 -1.779 1.00 0.00 H new ATOM 0 HB3 ASN B 92 -5.116 0.876 -2.555 1.00 0.00 H new ATOM 0 HD21 ASN B 92 -4.354 -0.871 0.409 1.00 0.00 H new ATOM 0 HD22 ASN B 92 -4.424 -0.835 -1.356 1.00 0.00 H new ATOM 758 N LYS B 93 -5.989 4.448 -0.852 1.00 0.00 N ATOM 759 CA LYS B 93 -6.365 5.520 0.065 1.00 0.00 C ATOM 760 C LYS B 93 -6.393 5.066 1.528 1.00 0.00 C ATOM 761 O LYS B 93 -6.094 5.855 2.422 1.00 0.00 O ATOM 762 CB LYS B 93 -7.740 6.056 -0.342 1.00 0.00 C ATOM 763 CG LYS B 93 -7.704 6.635 -1.760 1.00 0.00 C ATOM 764 CD LYS B 93 -9.080 7.173 -2.151 1.00 0.00 C ATOM 765 CE LYS B 93 -9.018 7.746 -3.567 1.00 0.00 C ATOM 766 NZ LYS B 93 -10.324 8.294 -3.983 1.00 0.00 N ATOM 0 H LYS B 93 -6.736 4.168 -1.488 1.00 0.00 H new ATOM 0 HA LYS B 93 -5.608 6.301 -0.005 1.00 0.00 H new ATOM 0 HB2 LYS B 93 -8.477 5.254 -0.291 1.00 0.00 H new ATOM 0 HB3 LYS B 93 -8.057 6.826 0.361 1.00 0.00 H new ATOM 0 HG2 LYS B 93 -6.965 7.434 -1.815 1.00 0.00 H new ATOM 0 HG3 LYS B 93 -7.393 5.865 -2.466 1.00 0.00 H new ATOM 0 HD2 LYS B 93 -9.822 6.376 -2.102 1.00 0.00 H new ATOM 0 HD3 LYS B 93 -9.394 7.945 -1.448 1.00 0.00 H new ATOM 0 HE2 LYS B 93 -8.262 8.530 -3.611 1.00 0.00 H new ATOM 0 HE3 LYS B 93 -8.710 6.966 -4.264 1.00 0.00 H new ATOM 0 HZ1 LYS B 93 -10.249 8.675 -4.948 1.00 0.00 H new ATOM 0 HZ2 LYS B 93 -11.039 7.539 -3.963 1.00 0.00 H new ATOM 0 HZ3 LYS B 93 -10.605 9.054 -3.331 1.00 0.00 H new ATOM 780 N LYS B 94 -6.751 3.802 1.776 1.00 0.00 N ATOM 781 CA LYS B 94 -6.860 3.242 3.122 1.00 0.00 C ATOM 782 C LYS B 94 -5.489 3.145 3.778 1.00 0.00 C ATOM 783 O LYS B 94 -5.291 3.614 4.898 1.00 0.00 O ATOM 784 CB LYS B 94 -7.478 1.847 3.002 1.00 0.00 C ATOM 785 CG LYS B 94 -7.818 1.232 4.360 1.00 0.00 C ATOM 786 CD LYS B 94 -8.235 -0.224 4.136 1.00 0.00 C ATOM 787 CE LYS B 94 -8.640 -0.901 5.444 1.00 0.00 C ATOM 788 NZ LYS B 94 -9.911 -0.359 5.956 1.00 0.00 N ATOM 0 H LYS B 94 -6.975 3.134 1.038 1.00 0.00 H new ATOM 0 HA LYS B 94 -7.482 3.888 3.742 1.00 0.00 H new ATOM 0 HB2 LYS B 94 -8.383 1.906 2.398 1.00 0.00 H new ATOM 0 HB3 LYS B 94 -6.785 1.192 2.474 1.00 0.00 H new ATOM 0 HG2 LYS B 94 -6.957 1.282 5.026 1.00 0.00 H new ATOM 0 HG3 LYS B 94 -8.624 1.789 4.838 1.00 0.00 H new ATOM 0 HD2 LYS B 94 -9.068 -0.261 3.434 1.00 0.00 H new ATOM 0 HD3 LYS B 94 -7.411 -0.773 3.681 1.00 0.00 H new ATOM 0 HE2 LYS B 94 -8.738 -1.975 5.285 1.00 0.00 H new ATOM 0 HE3 LYS B 94 -7.856 -0.759 6.188 1.00 0.00 H new ATOM 0 HZ1 LYS B 94 -10.238 -0.937 6.756 1.00 0.00 H new ATOM 0 HZ2 LYS B 94 -9.768 0.621 6.273 1.00 0.00 H new ATOM 0 HZ3 LYS B 94 -10.626 -0.378 5.201 1.00 0.00 H new ATOM 802 N LEU B 95 -4.544 2.529 3.065 1.00 0.00 N ATOM 803 CA LEU B 95 -3.195 2.278 3.535 1.00 0.00 C ATOM 804 C LEU B 95 -2.481 3.606 3.782 1.00 0.00 C ATOM 805 O LEU B 95 -1.743 3.745 4.755 1.00 0.00 O ATOM 806 CB LEU B 95 -2.498 1.415 2.473 1.00 0.00 C ATOM 807 CG LEU B 95 -1.203 0.712 2.900 1.00 0.00 C ATOM 808 CD1 LEU B 95 0.010 1.639 2.878 1.00 0.00 C ATOM 809 CD2 LEU B 95 -1.342 0.064 4.276 1.00 0.00 C ATOM 0 H LEU B 95 -4.708 2.184 2.119 1.00 0.00 H new ATOM 0 HA LEU B 95 -3.185 1.744 4.485 1.00 0.00 H new ATOM 0 HB2 LEU B 95 -3.203 0.655 2.136 1.00 0.00 H new ATOM 0 HB3 LEU B 95 -2.275 2.047 1.613 1.00 0.00 H new ATOM 0 HG LEU B 95 -1.032 -0.069 2.159 1.00 0.00 H new ATOM 0 HD11 LEU B 95 0.896 1.086 3.189 1.00 0.00 H new ATOM 0 HD12 LEU B 95 0.157 2.022 1.868 1.00 0.00 H new ATOM 0 HD13 LEU B 95 -0.156 2.472 3.561 1.00 0.00 H new ATOM 0 HD21 LEU B 95 -0.405 -0.424 4.545 1.00 0.00 H new ATOM 0 HD22 LEU B 95 -1.578 0.829 5.016 1.00 0.00 H new ATOM 0 HD23 LEU B 95 -2.142 -0.676 4.251 1.00 0.00 H new ATOM 821 N ALA B 96 -2.706 4.583 2.899 1.00 0.00 N ATOM 822 CA ALA B 96 -2.147 5.916 3.037 1.00 0.00 C ATOM 823 C ALA B 96 -2.587 6.565 4.352 1.00 0.00 C ATOM 824 O ALA B 96 -1.757 7.117 5.074 1.00 0.00 O ATOM 825 CB ALA B 96 -2.575 6.759 1.835 1.00 0.00 C ATOM 0 H ALA B 96 -3.284 4.463 2.067 1.00 0.00 H new ATOM 0 HA ALA B 96 -1.059 5.851 3.062 1.00 0.00 H new ATOM 0 HB1 ALA B 96 -2.160 7.763 1.928 1.00 0.00 H new ATOM 0 HB2 ALA B 96 -2.207 6.298 0.918 1.00 0.00 H new ATOM 0 HB3 ALA B 96 -3.663 6.818 1.801 1.00 0.00 H new ATOM 831 N LYS B 97 -3.886 6.508 4.677 1.00 0.00 N ATOM 832 CA LYS B 97 -4.378 7.077 5.928 1.00 0.00 C ATOM 833 C LYS B 97 -3.808 6.320 7.119 1.00 0.00 C ATOM 834 O LYS B 97 -3.449 6.939 8.113 1.00 0.00 O ATOM 835 CB LYS B 97 -5.906 7.041 5.967 1.00 0.00 C ATOM 836 CG LYS B 97 -6.428 8.061 6.980 1.00 0.00 C ATOM 837 CD LYS B 97 -7.836 7.669 7.432 1.00 0.00 C ATOM 838 CE LYS B 97 -8.389 8.659 8.457 1.00 0.00 C ATOM 839 NZ LYS B 97 -8.785 9.931 7.829 1.00 0.00 N ATOM 0 H LYS B 97 -4.604 6.077 4.094 1.00 0.00 H new ATOM 0 HA LYS B 97 -4.050 8.115 5.984 1.00 0.00 H new ATOM 0 HB2 LYS B 97 -6.308 7.260 4.978 1.00 0.00 H new ATOM 0 HB3 LYS B 97 -6.248 6.041 6.236 1.00 0.00 H new ATOM 0 HG2 LYS B 97 -5.760 8.108 7.840 1.00 0.00 H new ATOM 0 HG3 LYS B 97 -6.443 9.055 6.534 1.00 0.00 H new ATOM 0 HD2 LYS B 97 -8.499 7.629 6.568 1.00 0.00 H new ATOM 0 HD3 LYS B 97 -7.816 6.669 7.864 1.00 0.00 H new ATOM 0 HE2 LYS B 97 -9.250 8.219 8.960 1.00 0.00 H new ATOM 0 HE3 LYS B 97 -7.636 8.850 9.221 1.00 0.00 H new ATOM 0 HZ1 LYS B 97 -8.037 10.639 7.977 1.00 0.00 H new ATOM 0 HZ2 LYS B 97 -8.927 9.785 6.809 1.00 0.00 H new ATOM 0 HZ3 LYS B 97 -9.671 10.269 8.257 1.00 0.00 H new ATOM 853 N ALA B 98 -3.720 4.990 7.034 1.00 0.00 N ATOM 854 CA ALA B 98 -3.207 4.192 8.136 1.00 0.00 C ATOM 855 C ALA B 98 -1.752 4.552 8.428 1.00 0.00 C ATOM 856 O ALA B 98 -1.311 4.469 9.573 1.00 0.00 O ATOM 857 CB ALA B 98 -3.340 2.710 7.785 1.00 0.00 C ATOM 0 H ALA B 98 -3.998 4.450 6.214 1.00 0.00 H new ATOM 0 HA ALA B 98 -3.786 4.401 9.035 1.00 0.00 H new ATOM 0 HB1 ALA B 98 -2.957 2.106 8.607 1.00 0.00 H new ATOM 0 HB2 ALA B 98 -4.389 2.469 7.616 1.00 0.00 H new ATOM 0 HB3 ALA B 98 -2.768 2.497 6.882 1.00 0.00 H new ATOM 863 N ARG B 99 -1.003 4.953 7.397 1.00 0.00 N ATOM 864 CA ARG B 99 0.388 5.348 7.542 1.00 0.00 C ATOM 865 C ARG B 99 0.495 6.715 8.211 1.00 0.00 C ATOM 866 O ARG B 99 1.185 6.861 9.216 1.00 0.00 O ATOM 867 CB ARG B 99 1.033 5.351 6.159 1.00 0.00 C ATOM 868 CG ARG B 99 2.547 5.519 6.272 1.00 0.00 C ATOM 869 CD ARG B 99 3.147 5.389 4.876 1.00 0.00 C ATOM 870 NE ARG B 99 4.606 5.520 4.900 1.00 0.00 N ATOM 871 CZ ARG B 99 5.365 5.501 3.800 1.00 0.00 C ATOM 872 NH1 ARG B 99 4.807 5.362 2.600 1.00 0.00 N ATOM 873 NH2 ARG B 99 6.686 5.622 3.898 1.00 0.00 N ATOM 0 H ARG B 99 -1.351 5.011 6.440 1.00 0.00 H new ATOM 0 HA ARG B 99 0.913 4.640 8.184 1.00 0.00 H new ATOM 0 HB2 ARG B 99 0.803 4.419 5.642 1.00 0.00 H new ATOM 0 HB3 ARG B 99 0.616 6.160 5.559 1.00 0.00 H new ATOM 0 HG2 ARG B 99 2.790 6.491 6.701 1.00 0.00 H new ATOM 0 HG3 ARG B 99 2.965 4.763 6.937 1.00 0.00 H new ATOM 0 HD2 ARG B 99 2.875 4.423 4.451 1.00 0.00 H new ATOM 0 HD3 ARG B 99 2.723 6.154 4.225 1.00 0.00 H new ATOM 0 HE ARG B 99 5.067 5.632 5.803 1.00 0.00 H new ATOM 0 HH11 ARG B 99 3.795 5.269 2.516 1.00 0.00 H new ATOM 0 HH12 ARG B 99 5.392 5.348 1.764 1.00 0.00 H new ATOM 0 HH21 ARG B 99 7.122 5.730 4.814 1.00 0.00 H new ATOM 0 HH22 ARG B 99 7.263 5.607 3.057 1.00 0.00 H new ATOM 887 N ALA B 100 -0.187 7.721 7.656 1.00 0.00 N ATOM 888 CA ALA B 100 -0.161 9.074 8.190 1.00 0.00 C ATOM 889 C ALA B 100 -0.769 9.121 9.593 1.00 0.00 C ATOM 890 O ALA B 100 -0.329 9.899 10.436 1.00 0.00 O ATOM 891 CB ALA B 100 -0.942 9.987 7.245 1.00 0.00 C ATOM 0 H ALA B 100 -0.770 7.615 6.826 1.00 0.00 H new ATOM 0 HA ALA B 100 0.873 9.411 8.266 1.00 0.00 H new ATOM 0 HB1 ALA B 100 -0.932 11.006 7.632 1.00 0.00 H new ATOM 0 HB2 ALA B 100 -0.480 9.969 6.258 1.00 0.00 H new ATOM 0 HB3 ALA B 100 -1.972 9.638 7.170 1.00 0.00 H new ATOM 897 N ALA B 101 -1.782 8.286 9.840 1.00 0.00 N ATOM 898 CA ALA B 101 -2.445 8.202 11.129 1.00 0.00 C ATOM 899 C ALA B 101 -1.532 7.538 12.159 1.00 0.00 C ATOM 900 O ALA B 101 -1.505 7.950 13.315 1.00 0.00 O ATOM 901 CB ALA B 101 -3.738 7.405 10.954 1.00 0.00 C ATOM 0 H ALA B 101 -2.162 7.648 9.141 1.00 0.00 H new ATOM 0 HA ALA B 101 -2.677 9.202 11.495 1.00 0.00 H new ATOM 0 HB1 ALA B 101 -4.252 7.330 11.912 1.00 0.00 H new ATOM 0 HB2 ALA B 101 -4.383 7.911 10.235 1.00 0.00 H new ATOM 0 HB3 ALA B 101 -3.503 6.405 10.590 1.00 0.00 H new ATOM 907 N GLN B 102 -0.780 6.513 11.748 1.00 0.00 N ATOM 908 CA GLN B 102 0.177 5.863 12.628 1.00 0.00 C ATOM 909 C GLN B 102 1.298 6.837 12.994 1.00 0.00 C ATOM 910 O GLN B 102 1.779 6.810 14.125 1.00 0.00 O ATOM 911 CB GLN B 102 0.695 4.596 11.940 1.00 0.00 C ATOM 912 CG GLN B 102 1.851 3.917 12.682 1.00 0.00 C ATOM 913 CD GLN B 102 3.198 4.584 12.418 1.00 0.00 C ATOM 914 OE1 GLN B 102 3.551 4.861 11.275 1.00 0.00 O ATOM 915 NE2 GLN B 102 3.965 4.848 13.473 1.00 0.00 N ATOM 0 H GLN B 102 -0.821 6.120 10.808 1.00 0.00 H new ATOM 0 HA GLN B 102 -0.297 5.568 13.564 1.00 0.00 H new ATOM 0 HB2 GLN B 102 -0.126 3.887 11.840 1.00 0.00 H new ATOM 0 HB3 GLN B 102 1.022 4.849 10.932 1.00 0.00 H new ATOM 0 HG2 GLN B 102 1.647 3.932 13.753 1.00 0.00 H new ATOM 0 HG3 GLN B 102 1.904 2.870 12.382 1.00 0.00 H new ATOM 0 HE21 GLN B 102 3.644 4.606 14.410 1.00 0.00 H new ATOM 0 HE22 GLN B 102 4.874 5.293 13.344 1.00 0.00 H new ATOM 924 N SER B 103 1.717 7.695 12.058 1.00 0.00 N ATOM 925 CA SER B 103 2.715 8.713 12.359 1.00 0.00 C ATOM 926 C SER B 103 2.149 9.723 13.352 1.00 0.00 C ATOM 927 O SER B 103 2.815 10.080 14.324 1.00 0.00 O ATOM 928 CB SER B 103 3.137 9.436 11.080 1.00 0.00 C ATOM 929 OG SER B 103 3.750 8.528 10.190 1.00 0.00 O ATOM 0 H SER B 103 1.381 7.701 11.095 1.00 0.00 H new ATOM 0 HA SER B 103 3.586 8.226 12.797 1.00 0.00 H new ATOM 0 HB2 SER B 103 2.267 9.891 10.606 1.00 0.00 H new ATOM 0 HB3 SER B 103 3.828 10.244 11.321 1.00 0.00 H new ATOM 0 HG SER B 103 3.069 7.937 9.806 1.00 0.00 H new ATOM 935 N ALA B 104 0.917 10.184 13.111 1.00 0.00 N ATOM 936 CA ALA B 104 0.260 11.140 13.983 1.00 0.00 C ATOM 937 C ALA B 104 0.147 10.582 15.402 1.00 0.00 C ATOM 938 O ALA B 104 0.397 11.294 16.372 1.00 0.00 O ATOM 939 CB ALA B 104 -1.119 11.467 13.414 1.00 0.00 C ATOM 0 H ALA B 104 0.356 9.901 12.307 1.00 0.00 H new ATOM 0 HA ALA B 104 0.852 12.054 14.034 1.00 0.00 H new ATOM 0 HB1 ALA B 104 -1.620 12.185 14.064 1.00 0.00 H new ATOM 0 HB2 ALA B 104 -1.009 11.894 12.417 1.00 0.00 H new ATOM 0 HB3 ALA B 104 -1.714 10.555 13.355 1.00 0.00 H new ATOM 945 N LEU B 105 -0.230 9.306 15.519 1.00 0.00 N ATOM 946 CA LEU B 105 -0.346 8.609 16.789 1.00 0.00 C ATOM 947 C LEU B 105 1.021 8.552 17.470 1.00 0.00 C ATOM 948 O LEU B 105 1.207 9.154 18.523 1.00 0.00 O ATOM 949 CB LEU B 105 -0.911 7.208 16.510 1.00 0.00 C ATOM 950 CG LEU B 105 -1.346 6.438 17.762 1.00 0.00 C ATOM 951 CD1 LEU B 105 -2.115 5.195 17.326 1.00 0.00 C ATOM 952 CD2 LEU B 105 -0.168 5.975 18.618 1.00 0.00 C ATOM 0 H LEU B 105 -0.466 8.724 14.715 1.00 0.00 H new ATOM 0 HA LEU B 105 -1.021 9.131 17.467 1.00 0.00 H new ATOM 0 HB2 LEU B 105 -1.766 7.301 15.841 1.00 0.00 H new ATOM 0 HB3 LEU B 105 -0.156 6.624 15.983 1.00 0.00 H new ATOM 0 HG LEU B 105 -1.953 7.117 18.360 1.00 0.00 H new ATOM 0 HD11 LEU B 105 -2.432 4.636 18.206 1.00 0.00 H new ATOM 0 HD12 LEU B 105 -2.991 5.493 16.750 1.00 0.00 H new ATOM 0 HD13 LEU B 105 -1.472 4.567 16.709 1.00 0.00 H new ATOM 0 HD21 LEU B 105 -0.541 5.436 19.489 1.00 0.00 H new ATOM 0 HD22 LEU B 105 0.472 5.317 18.031 1.00 0.00 H new ATOM 0 HD23 LEU B 105 0.406 6.841 18.946 1.00 0.00 H new ATOM 964 N ALA B 106 1.974 7.832 16.874 1.00 0.00 N ATOM 965 CA ALA B 106 3.278 7.594 17.475 1.00 0.00 C ATOM 966 C ALA B 106 4.061 8.877 17.774 1.00 0.00 C ATOM 967 O ALA B 106 5.073 8.822 18.471 1.00 0.00 O ATOM 968 CB ALA B 106 4.084 6.685 16.551 1.00 0.00 C ATOM 0 H ALA B 106 1.858 7.398 15.958 1.00 0.00 H new ATOM 0 HA ALA B 106 3.110 7.118 18.441 1.00 0.00 H new ATOM 0 HB1 ALA B 106 5.064 6.498 16.989 1.00 0.00 H new ATOM 0 HB2 ALA B 106 3.558 5.739 16.422 1.00 0.00 H new ATOM 0 HB3 ALA B 106 4.206 7.168 15.581 1.00 0.00 H new ATOM 974 N THR B 107 3.618 10.034 17.268 1.00 0.00 N ATOM 975 CA THR B 107 4.283 11.294 17.575 1.00 0.00 C ATOM 976 C THR B 107 3.524 12.067 18.648 1.00 0.00 C ATOM 977 O THR B 107 4.087 12.371 19.698 1.00 0.00 O ATOM 978 CB THR B 107 4.440 12.132 16.309 1.00 0.00 C ATOM 979 OG1 THR B 107 5.166 11.396 15.350 1.00 0.00 O ATOM 980 CG2 THR B 107 5.211 13.411 16.628 1.00 0.00 C ATOM 0 H THR B 107 2.810 10.118 16.651 1.00 0.00 H new ATOM 0 HA THR B 107 5.275 11.071 17.967 1.00 0.00 H new ATOM 0 HB THR B 107 3.452 12.384 15.923 1.00 0.00 H new ATOM 0 HG1 THR B 107 4.553 10.819 14.848 1.00 0.00 H new ATOM 0 HG21 THR B 107 5.320 14.006 15.721 1.00 0.00 H new ATOM 0 HG22 THR B 107 4.666 13.987 17.376 1.00 0.00 H new ATOM 0 HG23 THR B 107 6.197 13.154 17.015 1.00 0.00 H new ATOM 988 N VAL B 108 2.251 12.388 18.398 1.00 0.00 N ATOM 989 CA VAL B 108 1.468 13.199 19.321 1.00 0.00 C ATOM 990 C VAL B 108 1.225 12.458 20.634 1.00 0.00 C ATOM 991 O VAL B 108 1.089 13.087 21.681 1.00 0.00 O ATOM 992 CB VAL B 108 0.136 13.581 18.664 1.00 0.00 C ATOM 993 CG1 VAL B 108 -0.702 14.463 19.592 1.00 0.00 C ATOM 994 CG2 VAL B 108 0.382 14.364 17.375 1.00 0.00 C ATOM 0 H VAL B 108 1.745 12.096 17.562 1.00 0.00 H new ATOM 0 HA VAL B 108 2.028 14.105 19.552 1.00 0.00 H new ATOM 0 HB VAL B 108 -0.396 12.654 18.453 1.00 0.00 H new ATOM 0 HG11 VAL B 108 -1.641 14.719 19.101 1.00 0.00 H new ATOM 0 HG12 VAL B 108 -0.911 13.924 20.516 1.00 0.00 H new ATOM 0 HG13 VAL B 108 -0.152 15.376 19.821 1.00 0.00 H new ATOM 0 HG21 VAL B 108 -0.573 14.627 16.921 1.00 0.00 H new ATOM 0 HG22 VAL B 108 0.939 15.273 17.602 1.00 0.00 H new ATOM 0 HG23 VAL B 108 0.957 13.751 16.681 1.00 0.00 H new ATOM 1004 N PHE B 109 1.167 11.122 20.593 1.00 0.00 N ATOM 1005 CA PHE B 109 0.895 10.329 21.784 1.00 0.00 C ATOM 1006 C PHE B 109 2.184 9.959 22.515 1.00 0.00 C ATOM 1007 O PHE B 109 2.119 9.377 23.595 1.00 0.00 O ATOM 1008 CB PHE B 109 0.151 9.046 21.409 1.00 0.00 C ATOM 1009 CG PHE B 109 -1.249 9.195 20.842 1.00 0.00 C ATOM 1010 CD1 PHE B 109 -1.756 10.434 20.409 1.00 0.00 C ATOM 1011 CD2 PHE B 109 -2.062 8.057 20.750 1.00 0.00 C ATOM 1012 CE1 PHE B 109 -3.070 10.533 19.933 1.00 0.00 C ATOM 1013 CE2 PHE B 109 -3.368 8.154 20.262 1.00 0.00 C ATOM 1014 CZ PHE B 109 -3.882 9.395 19.871 1.00 0.00 C ATOM 0 H PHE B 109 1.306 10.573 19.745 1.00 0.00 H new ATOM 0 HA PHE B 109 0.278 10.937 22.446 1.00 0.00 H new ATOM 0 HB2 PHE B 109 0.755 8.507 20.679 1.00 0.00 H new ATOM 0 HB3 PHE B 109 0.090 8.419 22.298 1.00 0.00 H new ATOM 0 HD1 PHE B 109 -1.129 11.313 20.444 1.00 0.00 H new ATOM 0 HD2 PHE B 109 -1.676 7.097 21.059 1.00 0.00 H new ATOM 0 HE1 PHE B 109 -3.457 11.489 19.613 1.00 0.00 H new ATOM 0 HE2 PHE B 109 -3.982 7.269 20.187 1.00 0.00 H new ATOM 0 HZ PHE B 109 -4.901 9.474 19.523 1.00 0.00 H new ATOM 1024 N ASN B 110 3.348 10.290 21.944 1.00 0.00 N ATOM 1025 CA ASN B 110 4.647 9.948 22.512 1.00 0.00 C ATOM 1026 C ASN B 110 4.822 8.434 22.699 1.00 0.00 C ATOM 1027 O ASN B 110 5.665 7.999 23.483 1.00 0.00 O ATOM 1028 CB ASN B 110 4.868 10.722 23.814 1.00 0.00 C ATOM 1029 CG ASN B 110 4.877 12.231 23.597 1.00 0.00 C ATOM 1030 OD1 ASN B 110 3.729 12.805 23.248 1.00 0.00 O flip ATOM 1031 ND2 ASN B 110 5.909 12.877 23.745 1.00 0.00 N flip ATOM 0 H ASN B 110 3.410 10.807 21.067 1.00 0.00 H new ATOM 0 HA ASN B 110 5.418 10.248 21.802 1.00 0.00 H new ATOM 0 HB2 ASN B 110 4.083 10.464 24.525 1.00 0.00 H new ATOM 0 HB3 ASN B 110 5.814 10.416 24.260 1.00 0.00 H new ATOM 0 HD21 ASN B 110 6.772 12.405 24.013 1.00 0.00 H new ATOM 0 HD22 ASN B 110 5.904 13.887 23.600 1.00 0.00 H new ATOM 1038 N LEU B 111 4.026 7.635 21.980 1.00 0.00 N ATOM 1039 CA LEU B 111 4.026 6.181 22.061 1.00 0.00 C ATOM 1040 C LEU B 111 4.311 5.579 20.687 1.00 0.00 C ATOM 1041 O LEU B 111 4.765 6.279 19.786 1.00 0.00 O ATOM 1042 CB LEU B 111 2.681 5.707 22.626 1.00 0.00 C ATOM 1043 CG LEU B 111 2.501 6.110 24.093 1.00 0.00 C ATOM 1044 CD1 LEU B 111 1.045 5.880 24.495 1.00 0.00 C ATOM 1045 CD2 LEU B 111 3.399 5.271 24.999 1.00 0.00 C ATOM 0 H LEU B 111 3.348 7.997 21.310 1.00 0.00 H new ATOM 0 HA LEU B 111 4.815 5.843 22.733 1.00 0.00 H new ATOM 0 HB2 LEU B 111 1.870 6.128 22.032 1.00 0.00 H new ATOM 0 HB3 LEU B 111 2.612 4.623 22.537 1.00 0.00 H new ATOM 0 HG LEU B 111 2.771 7.160 24.203 1.00 0.00 H new ATOM 0 HD11 LEU B 111 0.906 6.164 25.538 1.00 0.00 H new ATOM 0 HD12 LEU B 111 0.394 6.485 23.865 1.00 0.00 H new ATOM 0 HD13 LEU B 111 0.795 4.827 24.369 1.00 0.00 H new ATOM 0 HD21 LEU B 111 3.255 5.574 26.036 1.00 0.00 H new ATOM 0 HD22 LEU B 111 3.143 4.217 24.890 1.00 0.00 H new ATOM 0 HD23 LEU B 111 4.441 5.422 24.719 1.00 0.00 H new ATOM 1057 N HIS B 112 4.046 4.282 20.517 1.00 0.00 N ATOM 1058 CA HIS B 112 4.194 3.616 19.232 1.00 0.00 C ATOM 1059 C HIS B 112 3.008 2.681 18.998 1.00 0.00 C ATOM 1060 O HIS B 112 2.300 2.323 19.940 1.00 0.00 O ATOM 1061 CB HIS B 112 5.523 2.865 19.203 1.00 0.00 C ATOM 1062 CG HIS B 112 5.887 2.338 17.842 1.00 0.00 C ATOM 1063 ND1 HIS B 112 5.459 1.157 17.281 1.00 0.00 N ATOM 1064 CD2 HIS B 112 6.710 2.956 16.941 1.00 0.00 C ATOM 1065 CE1 HIS B 112 6.028 1.064 16.066 1.00 0.00 C ATOM 1066 NE2 HIS B 112 6.795 2.137 15.811 1.00 0.00 N ATOM 0 H HIS B 112 3.724 3.670 21.267 1.00 0.00 H new ATOM 0 HA HIS B 112 4.202 4.349 18.425 1.00 0.00 H new ATOM 0 HB2 HIS B 112 6.314 3.530 19.550 1.00 0.00 H new ATOM 0 HB3 HIS B 112 5.476 2.033 19.905 1.00 0.00 H new ATOM 0 HD1 HIS B 112 4.828 0.478 17.707 1.00 0.00 H new ATOM 0 HD2 HIS B 112 7.205 3.906 17.078 1.00 0.00 H new ATOM 0 HE1 HIS B 112 5.887 0.237 15.386 1.00 0.00 H new ATOM 1074 N LEU B 113 2.790 2.285 17.740 1.00 0.00 N ATOM 1075 CA LEU B 113 1.709 1.385 17.370 1.00 0.00 C ATOM 1076 C LEU B 113 1.991 -0.030 17.879 1.00 0.00 C ATOM 1077 O LEU B 113 1.040 -0.651 18.402 1.00 0.00 O ATOM 1078 CB LEU B 113 1.543 1.420 15.848 1.00 0.00 C ATOM 1079 CG LEU B 113 0.320 0.624 15.384 1.00 0.00 C ATOM 1080 CD1 LEU B 113 -0.960 1.207 15.982 1.00 0.00 C ATOM 1081 CD2 LEU B 113 0.226 0.700 13.862 1.00 0.00 C ATOM 1082 OXT LEU B 113 3.152 -0.476 17.739 1.00 0.00 O ATOM 0 H LEU B 113 3.364 2.584 16.952 1.00 0.00 H new ATOM 0 HA LEU B 113 0.776 1.707 17.833 1.00 0.00 H new ATOM 0 HB2 LEU B 113 1.448 2.454 15.518 1.00 0.00 H new ATOM 0 HB3 LEU B 113 2.439 1.015 15.377 1.00 0.00 H new ATOM 0 HG LEU B 113 0.429 -0.409 15.713 1.00 0.00 H new ATOM 0 HD11 LEU B 113 -1.818 0.628 15.640 1.00 0.00 H new ATOM 0 HD12 LEU B 113 -0.905 1.167 17.070 1.00 0.00 H new ATOM 0 HD13 LEU B 113 -1.072 2.243 15.663 1.00 0.00 H new ATOM 0 HD21 LEU B 113 -0.643 0.136 13.522 1.00 0.00 H new ATOM 0 HD22 LEU B 113 0.125 1.741 13.555 1.00 0.00 H new ATOM 0 HD23 LEU B 113 1.129 0.278 13.420 1.00 0.00 H new