USER MOD reduce.3.24.130724 H: found=0, std=0, add=517, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 515 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : B 50 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : B 53 ASN : amide:sc= -0.182 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 USER MOD Single : B 67 SER OG : rot 180:sc= -0.0775 USER MOD Single : B 70 SER OG : rot 180:sc= 0 USER MOD Single : B 71 HIS : no HD1:sc= -1.21 X(o=-1.2,f=-0.75) USER MOD Single : B 73 LYS NZ :NH3+ -174:sc= 1.22 (180deg=1.16) USER MOD Single : B 74 SER OG : rot 180:sc= 0 USER MOD Single : B 77 MET CE :methyl -139:sc= -0.124 (180deg=-0.506) USER MOD Single : B 78 SER OG : rot -42:sc= 0.815 USER MOD Single : B 84 GLN :FLIP amide:sc= -0.376 F(o=-1.9!,f=-0.38) USER MOD Single : B 89 SER OG : rot 180:sc= 0 USER MOD Single : B 92 ASN : amide:sc= -0.0721 X(o=-0.072,f=-0.047) USER MOD Single : B 93 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 94 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0255) USER MOD Single : B 97 LYS NZ :NH3+ 141:sc= 1.81 (180deg=0.021) USER MOD Single : B 102 GLN : amide:sc= -1.77! C(o=-1.8!,f=-2.1!) USER MOD Single : B 103 SER OG : rot 74:sc= 0.162 USER MOD Single : B 107 THR OG1 : rot -170:sc= 0 USER MOD Single : B 110 ASN :FLIP amide:sc= -0.0874 F(o=-1.2,f=-0.087) USER MOD Single : B 112 HIS : no HD1:sc= -1.64 X(o=-1.6,f=-1.8) USER MOD ----------------------------------------------------------------- ATOM 71 N PRO B 48 -5.494 1.977 13.255 1.00 0.00 N ATOM 72 CA PRO B 48 -5.183 2.985 14.256 1.00 0.00 C ATOM 73 C PRO B 48 -6.171 4.147 14.186 1.00 0.00 C ATOM 74 O PRO B 48 -6.172 5.012 15.059 1.00 0.00 O ATOM 75 CB PRO B 48 -3.761 3.440 13.933 1.00 0.00 C ATOM 76 CG PRO B 48 -3.664 3.238 12.423 1.00 0.00 C ATOM 77 CD PRO B 48 -4.514 1.991 12.184 1.00 0.00 C ATOM 0 HA PRO B 48 -5.258 2.593 15.270 1.00 0.00 H new ATOM 0 HB2 PRO B 48 -3.599 4.481 14.211 1.00 0.00 H new ATOM 0 HB3 PRO B 48 -3.018 2.848 14.467 1.00 0.00 H new ATOM 0 HG2 PRO B 48 -4.049 4.099 11.876 1.00 0.00 H new ATOM 0 HG3 PRO B 48 -2.633 3.091 12.102 1.00 0.00 H new ATOM 0 HD2 PRO B 48 -4.999 2.028 11.209 1.00 0.00 H new ATOM 0 HD3 PRO B 48 -3.901 1.090 12.201 1.00 0.00 H new ATOM 85 N VAL B 49 -7.015 4.176 13.151 1.00 0.00 N ATOM 86 CA VAL B 49 -8.035 5.202 13.015 1.00 0.00 C ATOM 87 C VAL B 49 -9.061 5.065 14.136 1.00 0.00 C ATOM 88 O VAL B 49 -9.448 6.062 14.741 1.00 0.00 O ATOM 89 CB VAL B 49 -8.725 5.089 11.653 1.00 0.00 C ATOM 90 CG1 VAL B 49 -9.709 6.248 11.492 1.00 0.00 C ATOM 91 CG2 VAL B 49 -7.701 5.152 10.519 1.00 0.00 C ATOM 0 H VAL B 49 -7.006 3.493 12.394 1.00 0.00 H new ATOM 0 HA VAL B 49 -7.561 6.181 13.084 1.00 0.00 H new ATOM 0 HB VAL B 49 -9.247 4.133 11.606 1.00 0.00 H new ATOM 0 HG11 VAL B 49 -10.204 6.173 10.524 1.00 0.00 H new ATOM 0 HG12 VAL B 49 -10.455 6.205 12.285 1.00 0.00 H new ATOM 0 HG13 VAL B 49 -9.170 7.194 11.552 1.00 0.00 H new ATOM 0 HG21 VAL B 49 -8.214 5.070 9.561 1.00 0.00 H new ATOM 0 HG22 VAL B 49 -7.166 6.101 10.564 1.00 0.00 H new ATOM 0 HG23 VAL B 49 -6.992 4.330 10.623 1.00 0.00 H new ATOM 101 N MET B 50 -9.504 3.835 14.418 1.00 0.00 N ATOM 102 CA MET B 50 -10.504 3.593 15.446 1.00 0.00 C ATOM 103 C MET B 50 -9.969 3.895 16.842 1.00 0.00 C ATOM 104 O MET B 50 -10.620 4.619 17.589 1.00 0.00 O ATOM 105 CB MET B 50 -11.014 2.152 15.353 1.00 0.00 C ATOM 106 CG MET B 50 -12.343 2.140 14.598 1.00 0.00 C ATOM 107 SD MET B 50 -13.679 2.971 15.502 1.00 0.00 S ATOM 108 CE MET B 50 -14.979 2.941 14.245 1.00 0.00 C ATOM 0 H MET B 50 -9.180 2.993 13.943 1.00 0.00 H new ATOM 0 HA MET B 50 -11.337 4.274 15.271 1.00 0.00 H new ATOM 0 HB2 MET B 50 -10.284 1.527 14.839 1.00 0.00 H new ATOM 0 HB3 MET B 50 -11.145 1.734 16.351 1.00 0.00 H new ATOM 0 HG2 MET B 50 -12.210 2.625 13.631 1.00 0.00 H new ATOM 0 HG3 MET B 50 -12.633 1.108 14.400 1.00 0.00 H new ATOM 0 HE1 MET B 50 -15.877 3.416 14.639 1.00 0.00 H new ATOM 0 HE2 MET B 50 -14.642 3.481 13.360 1.00 0.00 H new ATOM 0 HE3 MET B 50 -15.202 1.908 13.977 1.00 0.00 H new ATOM 118 N ILE B 51 -8.800 3.364 17.217 1.00 0.00 N ATOM 119 CA ILE B 51 -8.266 3.635 18.546 1.00 0.00 C ATOM 120 C ILE B 51 -8.114 5.138 18.770 1.00 0.00 C ATOM 121 O ILE B 51 -8.414 5.629 19.857 1.00 0.00 O ATOM 122 CB ILE B 51 -6.951 2.882 18.792 1.00 0.00 C ATOM 123 CG1 ILE B 51 -6.049 2.849 17.558 1.00 0.00 C ATOM 124 CG2 ILE B 51 -7.290 1.468 19.262 1.00 0.00 C ATOM 125 CD1 ILE B 51 -4.692 2.218 17.879 1.00 0.00 C ATOM 0 H ILE B 51 -8.222 2.760 16.633 1.00 0.00 H new ATOM 0 HA ILE B 51 -8.981 3.262 19.279 1.00 0.00 H new ATOM 0 HB ILE B 51 -6.384 3.412 19.558 1.00 0.00 H new ATOM 0 HG12 ILE B 51 -6.536 2.284 16.763 1.00 0.00 H new ATOM 0 HG13 ILE B 51 -5.902 3.863 17.185 1.00 0.00 H new ATOM 0 HG21 ILE B 51 -6.369 0.914 19.443 1.00 0.00 H new ATOM 0 HG22 ILE B 51 -7.869 1.520 20.184 1.00 0.00 H new ATOM 0 HG23 ILE B 51 -7.874 0.960 18.495 1.00 0.00 H new ATOM 0 HD11 ILE B 51 -4.073 2.209 16.982 1.00 0.00 H new ATOM 0 HD12 ILE B 51 -4.195 2.799 18.656 1.00 0.00 H new ATOM 0 HD13 ILE B 51 -4.839 1.196 18.228 1.00 0.00 H new ATOM 137 N LEU B 52 -7.653 5.878 17.757 1.00 0.00 N ATOM 138 CA LEU B 52 -7.576 7.327 17.852 1.00 0.00 C ATOM 139 C LEU B 52 -8.985 7.880 18.076 1.00 0.00 C ATOM 140 O LEU B 52 -9.219 8.639 19.014 1.00 0.00 O ATOM 141 CB LEU B 52 -6.936 7.874 16.569 1.00 0.00 C ATOM 142 CG LEU B 52 -6.474 9.333 16.671 1.00 0.00 C ATOM 143 CD1 LEU B 52 -5.728 9.692 15.393 1.00 0.00 C ATOM 144 CD2 LEU B 52 -7.627 10.325 16.820 1.00 0.00 C ATOM 0 H LEU B 52 -7.331 5.494 16.869 1.00 0.00 H new ATOM 0 HA LEU B 52 -6.956 7.637 18.693 1.00 0.00 H new ATOM 0 HB2 LEU B 52 -6.080 7.251 16.309 1.00 0.00 H new ATOM 0 HB3 LEU B 52 -7.653 7.788 15.753 1.00 0.00 H new ATOM 0 HG LEU B 52 -5.850 9.406 17.562 1.00 0.00 H new ATOM 0 HD11 LEU B 52 -5.391 10.727 15.447 1.00 0.00 H new ATOM 0 HD12 LEU B 52 -4.866 9.035 15.278 1.00 0.00 H new ATOM 0 HD13 LEU B 52 -6.392 9.571 14.538 1.00 0.00 H new ATOM 0 HD21 LEU B 52 -7.229 11.338 16.887 1.00 0.00 H new ATOM 0 HD22 LEU B 52 -8.286 10.250 15.955 1.00 0.00 H new ATOM 0 HD23 LEU B 52 -8.189 10.096 17.725 1.00 0.00 H new ATOM 156 N ASN B 53 -9.924 7.492 17.210 1.00 0.00 N ATOM 157 CA ASN B 53 -11.312 7.927 17.250 1.00 0.00 C ATOM 158 C ASN B 53 -12.045 7.465 18.520 1.00 0.00 C ATOM 159 O ASN B 53 -13.197 7.839 18.727 1.00 0.00 O ATOM 160 CB ASN B 53 -12.006 7.396 15.990 1.00 0.00 C ATOM 161 CG ASN B 53 -13.404 7.966 15.805 1.00 0.00 C ATOM 162 OD1 ASN B 53 -14.392 7.246 15.896 1.00 0.00 O ATOM 163 ND2 ASN B 53 -13.496 9.267 15.544 1.00 0.00 N ATOM 0 H ASN B 53 -9.729 6.849 16.443 1.00 0.00 H new ATOM 0 HA ASN B 53 -11.340 9.016 17.277 1.00 0.00 H new ATOM 0 HB2 ASN B 53 -11.401 7.639 15.117 1.00 0.00 H new ATOM 0 HB3 ASN B 53 -12.066 6.309 16.044 1.00 0.00 H new ATOM 0 HD21 ASN B 53 -14.411 9.697 15.412 1.00 0.00 H new ATOM 0 HD22 ASN B 53 -12.651 9.834 15.476 1.00 0.00 H new ATOM 170 N GLU B 54 -11.395 6.662 19.370 1.00 0.00 N ATOM 171 CA GLU B 54 -11.978 6.195 20.622 1.00 0.00 C ATOM 172 C GLU B 54 -11.269 6.817 21.821 1.00 0.00 C ATOM 173 O GLU B 54 -11.773 6.745 22.941 1.00 0.00 O ATOM 174 CB GLU B 54 -11.862 4.672 20.719 1.00 0.00 C ATOM 175 CG GLU B 54 -12.848 3.954 19.800 1.00 0.00 C ATOM 176 CD GLU B 54 -12.683 2.440 19.933 1.00 0.00 C ATOM 177 OE1 GLU B 54 -13.052 1.910 21.005 1.00 0.00 O ATOM 178 OE2 GLU B 54 -12.189 1.821 18.964 1.00 0.00 O ATOM 0 H GLU B 54 -10.448 6.320 19.204 1.00 0.00 H new ATOM 0 HA GLU B 54 -13.026 6.493 20.633 1.00 0.00 H new ATOM 0 HB2 GLU B 54 -10.846 4.371 20.464 1.00 0.00 H new ATOM 0 HB3 GLU B 54 -12.037 4.362 21.749 1.00 0.00 H new ATOM 0 HG2 GLU B 54 -13.869 4.240 20.054 1.00 0.00 H new ATOM 0 HG3 GLU B 54 -12.680 4.257 18.766 1.00 0.00 H new ATOM 185 N LEU B 55 -10.100 7.426 21.596 1.00 0.00 N ATOM 186 CA LEU B 55 -9.314 8.028 22.660 1.00 0.00 C ATOM 187 C LEU B 55 -9.371 9.553 22.597 1.00 0.00 C ATOM 188 O LEU B 55 -9.361 10.216 23.633 1.00 0.00 O ATOM 189 CB LEU B 55 -7.880 7.516 22.508 1.00 0.00 C ATOM 190 CG LEU B 55 -7.185 7.237 23.842 1.00 0.00 C ATOM 191 CD1 LEU B 55 -6.043 6.256 23.579 1.00 0.00 C ATOM 192 CD2 LEU B 55 -6.622 8.512 24.465 1.00 0.00 C ATOM 0 H LEU B 55 -9.679 7.511 20.671 1.00 0.00 H new ATOM 0 HA LEU B 55 -9.715 7.749 23.635 1.00 0.00 H new ATOM 0 HB2 LEU B 55 -7.891 6.601 21.915 1.00 0.00 H new ATOM 0 HB3 LEU B 55 -7.298 8.250 21.951 1.00 0.00 H new ATOM 0 HG LEU B 55 -7.912 6.824 24.541 1.00 0.00 H new ATOM 0 HD11 LEU B 55 -5.528 6.038 24.515 1.00 0.00 H new ATOM 0 HD12 LEU B 55 -6.445 5.333 23.162 1.00 0.00 H new ATOM 0 HD13 LEU B 55 -5.340 6.697 22.872 1.00 0.00 H new ATOM 0 HD21 LEU B 55 -6.137 8.271 25.411 1.00 0.00 H new ATOM 0 HD22 LEU B 55 -5.894 8.958 23.787 1.00 0.00 H new ATOM 0 HD23 LEU B 55 -7.433 9.219 24.643 1.00 0.00 H new ATOM 204 N ARG B 56 -9.431 10.112 21.383 1.00 0.00 N ATOM 205 CA ARG B 56 -9.489 11.552 21.183 1.00 0.00 C ATOM 206 C ARG B 56 -10.173 11.881 19.852 1.00 0.00 C ATOM 207 O ARG B 56 -9.512 12.315 18.909 1.00 0.00 O ATOM 208 CB ARG B 56 -8.061 12.107 21.232 1.00 0.00 C ATOM 209 CG ARG B 56 -7.983 13.636 21.184 1.00 0.00 C ATOM 210 CD ARG B 56 -8.660 14.279 22.395 1.00 0.00 C ATOM 211 NE ARG B 56 -8.414 15.726 22.422 1.00 0.00 N ATOM 212 CZ ARG B 56 -9.144 16.610 23.109 1.00 0.00 C ATOM 213 NH1 ARG B 56 -10.192 16.216 23.829 1.00 0.00 N ATOM 214 NH2 ARG B 56 -8.825 17.900 23.076 1.00 0.00 N ATOM 0 H ARG B 56 -9.440 9.574 20.517 1.00 0.00 H new ATOM 0 HA ARG B 56 -10.081 12.017 21.971 1.00 0.00 H new ATOM 0 HB2 ARG B 56 -7.578 11.758 22.144 1.00 0.00 H new ATOM 0 HB3 ARG B 56 -7.495 11.698 20.395 1.00 0.00 H new ATOM 0 HG2 ARG B 56 -6.939 13.945 21.145 1.00 0.00 H new ATOM 0 HG3 ARG B 56 -8.456 13.995 20.270 1.00 0.00 H new ATOM 0 HD2 ARG B 56 -9.733 14.088 22.361 1.00 0.00 H new ATOM 0 HD3 ARG B 56 -8.284 13.824 23.312 1.00 0.00 H new ATOM 0 HE ARG B 56 -7.629 16.083 21.877 1.00 0.00 H new ATOM 0 HH11 ARG B 56 -10.447 15.229 23.861 1.00 0.00 H new ATOM 0 HH12 ARG B 56 -10.740 16.901 24.349 1.00 0.00 H new ATOM 0 HH21 ARG B 56 -8.024 18.214 22.527 1.00 0.00 H new ATOM 0 HH22 ARG B 56 -9.381 18.576 23.600 1.00 0.00 H new ATOM 228 N PRO B 57 -11.494 11.682 19.755 1.00 0.00 N ATOM 229 CA PRO B 57 -12.275 12.082 18.596 1.00 0.00 C ATOM 230 C PRO B 57 -12.411 13.605 18.576 1.00 0.00 C ATOM 231 O PRO B 57 -11.913 14.286 19.472 1.00 0.00 O ATOM 232 CB PRO B 57 -13.626 11.395 18.771 1.00 0.00 C ATOM 233 CG PRO B 57 -13.769 11.313 20.288 1.00 0.00 C ATOM 234 CD PRO B 57 -12.338 11.061 20.759 1.00 0.00 C ATOM 0 HA PRO B 57 -11.815 11.797 17.650 1.00 0.00 H new ATOM 0 HB2 PRO B 57 -14.434 11.970 18.319 1.00 0.00 H new ATOM 0 HB3 PRO B 57 -13.641 10.408 18.309 1.00 0.00 H new ATOM 0 HG2 PRO B 57 -14.174 12.235 20.705 1.00 0.00 H new ATOM 0 HG3 PRO B 57 -14.439 10.507 20.587 1.00 0.00 H new ATOM 0 HD2 PRO B 57 -12.165 11.496 21.743 1.00 0.00 H new ATOM 0 HD3 PRO B 57 -12.132 9.994 20.841 1.00 0.00 H new ATOM 242 N GLY B 58 -13.085 14.147 17.558 1.00 0.00 N ATOM 243 CA GLY B 58 -13.259 15.587 17.448 1.00 0.00 C ATOM 244 C GLY B 58 -12.082 16.216 16.711 1.00 0.00 C ATOM 245 O GLY B 58 -11.439 17.132 17.220 1.00 0.00 O ATOM 0 H GLY B 58 -13.515 13.609 16.805 1.00 0.00 H new ATOM 0 HA2 GLY B 58 -14.186 15.807 16.918 1.00 0.00 H new ATOM 0 HA3 GLY B 58 -13.348 16.025 18.442 1.00 0.00 H new ATOM 249 N LEU B 59 -11.812 15.710 15.508 1.00 0.00 N ATOM 250 CA LEU B 59 -10.695 16.114 14.674 1.00 0.00 C ATOM 251 C LEU B 59 -11.190 16.447 13.272 1.00 0.00 C ATOM 252 O LEU B 59 -12.394 16.447 13.017 1.00 0.00 O ATOM 253 CB LEU B 59 -9.657 14.991 14.638 1.00 0.00 C ATOM 254 CG LEU B 59 -10.283 13.599 14.606 1.00 0.00 C ATOM 255 CD1 LEU B 59 -11.180 13.406 13.391 1.00 0.00 C ATOM 256 CD2 LEU B 59 -9.123 12.620 14.517 1.00 0.00 C ATOM 0 H LEU B 59 -12.387 14.985 15.079 1.00 0.00 H new ATOM 0 HA LEU B 59 -10.227 17.007 15.089 1.00 0.00 H new ATOM 0 HB2 LEU B 59 -9.023 15.118 13.761 1.00 0.00 H new ATOM 0 HB3 LEU B 59 -9.011 15.073 15.512 1.00 0.00 H new ATOM 0 HG LEU B 59 -10.901 13.449 15.491 1.00 0.00 H new ATOM 0 HD11 LEU B 59 -11.605 12.402 13.408 1.00 0.00 H new ATOM 0 HD12 LEU B 59 -11.985 14.141 13.412 1.00 0.00 H new ATOM 0 HD13 LEU B 59 -10.594 13.537 12.481 1.00 0.00 H new ATOM 0 HD21 LEU B 59 -9.508 11.601 14.491 1.00 0.00 H new ATOM 0 HD22 LEU B 59 -8.551 12.815 13.610 1.00 0.00 H new ATOM 0 HD23 LEU B 59 -8.477 12.741 15.387 1.00 0.00 H new ATOM 268 N LYS B 60 -10.254 16.735 12.363 1.00 0.00 N ATOM 269 CA LYS B 60 -10.587 17.094 10.996 1.00 0.00 C ATOM 270 C LYS B 60 -9.613 16.471 10.002 1.00 0.00 C ATOM 271 O LYS B 60 -8.500 16.967 9.837 1.00 0.00 O ATOM 272 CB LYS B 60 -10.574 18.617 10.855 1.00 0.00 C ATOM 273 CG LYS B 60 -11.638 19.294 11.728 1.00 0.00 C ATOM 274 CD LYS B 60 -11.310 20.774 11.923 1.00 0.00 C ATOM 275 CE LYS B 60 -10.067 20.899 12.807 1.00 0.00 C ATOM 276 NZ LYS B 60 -9.751 22.312 13.086 1.00 0.00 N ATOM 0 H LYS B 60 -9.253 16.724 12.559 1.00 0.00 H new ATOM 0 HA LYS B 60 -11.582 16.708 10.772 1.00 0.00 H new ATOM 0 HB2 LYS B 60 -9.589 18.996 11.128 1.00 0.00 H new ATOM 0 HB3 LYS B 60 -10.740 18.884 9.811 1.00 0.00 H new ATOM 0 HG2 LYS B 60 -12.618 19.191 11.262 1.00 0.00 H new ATOM 0 HG3 LYS B 60 -11.692 18.797 12.697 1.00 0.00 H new ATOM 0 HD2 LYS B 60 -11.135 21.251 10.958 1.00 0.00 H new ATOM 0 HD3 LYS B 60 -12.153 21.288 12.384 1.00 0.00 H new ATOM 0 HE2 LYS B 60 -10.230 20.368 13.745 1.00 0.00 H new ATOM 0 HE3 LYS B 60 -9.218 20.424 12.315 1.00 0.00 H new ATOM 0 HZ1 LYS B 60 -8.904 22.366 13.687 1.00 0.00 H new ATOM 0 HZ2 LYS B 60 -9.573 22.811 12.191 1.00 0.00 H new ATOM 0 HZ3 LYS B 60 -10.553 22.757 13.577 1.00 0.00 H new ATOM 290 N TYR B 61 -10.021 15.386 9.338 1.00 0.00 N ATOM 291 CA TYR B 61 -9.219 14.794 8.278 1.00 0.00 C ATOM 292 C TYR B 61 -9.431 15.543 6.971 1.00 0.00 C ATOM 293 O TYR B 61 -10.492 16.116 6.730 1.00 0.00 O ATOM 294 CB TYR B 61 -9.598 13.324 8.083 1.00 0.00 C ATOM 295 CG TYR B 61 -9.058 12.419 9.162 1.00 0.00 C ATOM 296 CD1 TYR B 61 -9.729 12.314 10.386 1.00 0.00 C ATOM 297 CD2 TYR B 61 -7.881 11.690 8.941 1.00 0.00 C ATOM 298 CE1 TYR B 61 -9.216 11.494 11.400 1.00 0.00 C ATOM 299 CE2 TYR B 61 -7.374 10.845 9.939 1.00 0.00 C ATOM 300 CZ TYR B 61 -8.043 10.746 11.176 1.00 0.00 C ATOM 301 OH TYR B 61 -7.558 9.933 12.154 1.00 0.00 O ATOM 0 H TYR B 61 -10.902 14.904 9.520 1.00 0.00 H new ATOM 0 HA TYR B 61 -8.170 14.862 8.567 1.00 0.00 H new ATOM 0 HB2 TYR B 61 -10.684 13.237 8.056 1.00 0.00 H new ATOM 0 HB3 TYR B 61 -9.227 12.986 7.116 1.00 0.00 H new ATOM 0 HD1 TYR B 61 -10.643 12.866 10.549 1.00 0.00 H new ATOM 0 HD2 TYR B 61 -7.362 11.780 7.998 1.00 0.00 H new ATOM 0 HE1 TYR B 61 -9.720 11.435 12.353 1.00 0.00 H new ATOM 0 HE2 TYR B 61 -6.475 10.273 9.761 1.00 0.00 H new ATOM 0 HH TYR B 61 -8.300 9.604 12.704 1.00 0.00 H new ATOM 311 N ASP B 62 -8.397 15.526 6.130 1.00 0.00 N ATOM 312 CA ASP B 62 -8.447 16.069 4.785 1.00 0.00 C ATOM 313 C ASP B 62 -7.714 15.136 3.830 1.00 0.00 C ATOM 314 O ASP B 62 -6.495 15.000 3.904 1.00 0.00 O ATOM 315 CB ASP B 62 -7.842 17.473 4.744 1.00 0.00 C ATOM 316 CG ASP B 62 -8.745 18.497 5.428 1.00 0.00 C ATOM 317 OD1 ASP B 62 -9.772 18.860 4.810 1.00 0.00 O ATOM 318 OD2 ASP B 62 -8.406 18.908 6.561 1.00 0.00 O ATOM 0 H ASP B 62 -7.490 15.127 6.374 1.00 0.00 H new ATOM 0 HA ASP B 62 -9.488 16.147 4.473 1.00 0.00 H new ATOM 0 HB2 ASP B 62 -6.867 17.464 5.232 1.00 0.00 H new ATOM 0 HB3 ASP B 62 -7.677 17.768 3.708 1.00 0.00 H new ATOM 323 N PHE B 63 -8.456 14.488 2.930 1.00 0.00 N ATOM 324 CA PHE B 63 -7.880 13.648 1.890 1.00 0.00 C ATOM 325 C PHE B 63 -7.118 14.509 0.888 1.00 0.00 C ATOM 326 O PHE B 63 -7.483 15.661 0.648 1.00 0.00 O ATOM 327 CB PHE B 63 -9.023 12.911 1.196 1.00 0.00 C ATOM 328 CG PHE B 63 -8.653 12.212 -0.094 1.00 0.00 C ATOM 329 CD1 PHE B 63 -8.200 10.886 -0.080 1.00 0.00 C ATOM 330 CD2 PHE B 63 -8.767 12.897 -1.313 1.00 0.00 C ATOM 331 CE1 PHE B 63 -7.865 10.245 -1.279 1.00 0.00 C ATOM 332 CE2 PHE B 63 -8.431 12.256 -2.513 1.00 0.00 C ATOM 333 CZ PHE B 63 -7.981 10.929 -2.497 1.00 0.00 C ATOM 0 H PHE B 63 -9.475 14.534 2.906 1.00 0.00 H new ATOM 0 HA PHE B 63 -7.180 12.932 2.321 1.00 0.00 H new ATOM 0 HB2 PHE B 63 -9.429 12.172 1.887 1.00 0.00 H new ATOM 0 HB3 PHE B 63 -9.820 13.625 0.988 1.00 0.00 H new ATOM 0 HD1 PHE B 63 -8.109 10.357 0.857 1.00 0.00 H new ATOM 0 HD2 PHE B 63 -9.114 13.920 -1.327 1.00 0.00 H new ATOM 0 HE1 PHE B 63 -7.517 9.223 -1.265 1.00 0.00 H new ATOM 0 HE2 PHE B 63 -8.519 12.785 -3.451 1.00 0.00 H new ATOM 0 HZ PHE B 63 -7.724 10.434 -3.422 1.00 0.00 H new ATOM 343 N LEU B 64 -6.059 13.944 0.303 1.00 0.00 N ATOM 344 CA LEU B 64 -5.253 14.590 -0.719 1.00 0.00 C ATOM 345 C LEU B 64 -5.119 13.651 -1.923 1.00 0.00 C ATOM 346 O LEU B 64 -5.247 12.431 -1.800 1.00 0.00 O ATOM 347 CB LEU B 64 -3.874 14.969 -0.167 1.00 0.00 C ATOM 348 CG LEU B 64 -3.783 16.263 0.654 1.00 0.00 C ATOM 349 CD1 LEU B 64 -4.592 17.418 0.070 1.00 0.00 C ATOM 350 CD2 LEU B 64 -4.241 16.036 2.087 1.00 0.00 C ATOM 0 H LEU B 64 -5.737 13.005 0.536 1.00 0.00 H new ATOM 0 HA LEU B 64 -5.744 15.510 -1.035 1.00 0.00 H new ATOM 0 HB2 LEU B 64 -3.521 14.147 0.456 1.00 0.00 H new ATOM 0 HB3 LEU B 64 -3.184 15.052 -1.007 1.00 0.00 H new ATOM 0 HG LEU B 64 -2.730 16.541 0.625 1.00 0.00 H new ATOM 0 HD11 LEU B 64 -4.479 18.298 0.703 1.00 0.00 H new ATOM 0 HD12 LEU B 64 -4.231 17.644 -0.933 1.00 0.00 H new ATOM 0 HD13 LEU B 64 -5.644 17.138 0.022 1.00 0.00 H new ATOM 0 HD21 LEU B 64 -4.166 16.969 2.645 1.00 0.00 H new ATOM 0 HD22 LEU B 64 -5.276 15.695 2.088 1.00 0.00 H new ATOM 0 HD23 LEU B 64 -3.610 15.281 2.556 1.00 0.00 H new ATOM 362 N SER B 65 -4.858 14.254 -3.087 1.00 0.00 N ATOM 363 CA SER B 65 -4.945 13.628 -4.400 1.00 0.00 C ATOM 364 C SER B 65 -4.140 12.341 -4.572 1.00 0.00 C ATOM 365 O SER B 65 -3.214 12.048 -3.816 1.00 0.00 O ATOM 366 CB SER B 65 -4.525 14.644 -5.464 1.00 0.00 C ATOM 367 OG SER B 65 -5.306 15.816 -5.351 1.00 0.00 O ATOM 0 H SER B 65 -4.569 15.231 -3.137 1.00 0.00 H new ATOM 0 HA SER B 65 -5.986 13.324 -4.512 1.00 0.00 H new ATOM 0 HB2 SER B 65 -3.469 14.889 -5.348 1.00 0.00 H new ATOM 0 HB3 SER B 65 -4.645 14.212 -6.458 1.00 0.00 H new ATOM 0 HG SER B 65 -5.029 16.461 -6.035 1.00 0.00 H new ATOM 373 N GLU B 66 -4.519 11.575 -5.599 1.00 0.00 N ATOM 374 CA GLU B 66 -3.905 10.307 -5.968 1.00 0.00 C ATOM 375 C GLU B 66 -2.633 10.502 -6.794 1.00 0.00 C ATOM 376 O GLU B 66 -2.295 11.617 -7.189 1.00 0.00 O ATOM 377 CB GLU B 66 -4.910 9.477 -6.775 1.00 0.00 C ATOM 378 CG GLU B 66 -5.485 10.283 -7.939 1.00 0.00 C ATOM 379 CD GLU B 66 -6.300 9.411 -8.890 1.00 0.00 C ATOM 380 OE1 GLU B 66 -7.289 8.806 -8.421 1.00 0.00 O ATOM 381 OE2 GLU B 66 -5.925 9.360 -10.083 1.00 0.00 O ATOM 0 H GLU B 66 -5.290 11.835 -6.215 1.00 0.00 H new ATOM 0 HA GLU B 66 -3.628 9.791 -5.049 1.00 0.00 H new ATOM 0 HB2 GLU B 66 -4.422 8.580 -7.156 1.00 0.00 H new ATOM 0 HB3 GLU B 66 -5.719 9.147 -6.123 1.00 0.00 H new ATOM 0 HG2 GLU B 66 -6.115 11.083 -7.550 1.00 0.00 H new ATOM 0 HG3 GLU B 66 -4.672 10.757 -8.489 1.00 0.00 H new ATOM 388 N SER B 67 -1.927 9.395 -7.052 1.00 0.00 N ATOM 389 CA SER B 67 -0.741 9.372 -7.896 1.00 0.00 C ATOM 390 C SER B 67 -0.497 7.953 -8.420 1.00 0.00 C ATOM 391 O SER B 67 -1.143 7.002 -7.976 1.00 0.00 O ATOM 392 CB SER B 67 0.459 9.854 -7.079 1.00 0.00 C ATOM 393 OG SER B 67 1.596 9.989 -7.908 1.00 0.00 O ATOM 0 H SER B 67 -2.172 8.481 -6.672 1.00 0.00 H new ATOM 0 HA SER B 67 -0.884 10.032 -8.752 1.00 0.00 H new ATOM 0 HB2 SER B 67 0.227 10.810 -6.610 1.00 0.00 H new ATOM 0 HB3 SER B 67 0.668 9.147 -6.276 1.00 0.00 H new ATOM 0 HG SER B 67 2.356 10.300 -7.373 1.00 0.00 H new ATOM 399 N GLY B 68 0.438 7.814 -9.364 1.00 0.00 N ATOM 400 CA GLY B 68 0.848 6.539 -9.937 1.00 0.00 C ATOM 401 C GLY B 68 -0.165 5.960 -10.918 1.00 0.00 C ATOM 402 O GLY B 68 -1.243 6.514 -11.134 1.00 0.00 O ATOM 0 H GLY B 68 0.941 8.609 -9.758 1.00 0.00 H new ATOM 0 HA2 GLY B 68 1.803 6.669 -10.447 1.00 0.00 H new ATOM 0 HA3 GLY B 68 1.012 5.823 -9.131 1.00 0.00 H new ATOM 406 N GLU B 69 0.208 4.823 -11.513 1.00 0.00 N ATOM 407 CA GLU B 69 -0.616 4.089 -12.458 1.00 0.00 C ATOM 408 C GLU B 69 -1.638 3.229 -11.713 1.00 0.00 C ATOM 409 O GLU B 69 -1.587 3.124 -10.489 1.00 0.00 O ATOM 410 CB GLU B 69 0.277 3.210 -13.336 1.00 0.00 C ATOM 411 CG GLU B 69 1.161 4.041 -14.269 1.00 0.00 C ATOM 412 CD GLU B 69 2.229 4.840 -13.522 1.00 0.00 C ATOM 413 OE1 GLU B 69 3.014 4.211 -12.778 1.00 0.00 O ATOM 414 OE2 GLU B 69 2.253 6.079 -13.702 1.00 0.00 O ATOM 0 H GLU B 69 1.113 4.384 -11.342 1.00 0.00 H new ATOM 0 HA GLU B 69 -1.156 4.795 -13.089 1.00 0.00 H new ATOM 0 HB2 GLU B 69 0.906 2.585 -12.702 1.00 0.00 H new ATOM 0 HB3 GLU B 69 -0.345 2.539 -13.928 1.00 0.00 H new ATOM 0 HG2 GLU B 69 1.645 3.379 -14.987 1.00 0.00 H new ATOM 0 HG3 GLU B 69 0.535 4.727 -14.840 1.00 0.00 H new ATOM 421 N SER B 70 -2.573 2.609 -12.438 1.00 0.00 N ATOM 422 CA SER B 70 -3.648 1.839 -11.824 1.00 0.00 C ATOM 423 C SER B 70 -3.151 0.586 -11.101 1.00 0.00 C ATOM 424 O SER B 70 -3.781 0.153 -10.139 1.00 0.00 O ATOM 425 CB SER B 70 -4.654 1.426 -12.898 1.00 0.00 C ATOM 426 OG SER B 70 -5.169 2.572 -13.542 1.00 0.00 O ATOM 0 H SER B 70 -2.603 2.628 -13.457 1.00 0.00 H new ATOM 0 HA SER B 70 -4.112 2.483 -11.077 1.00 0.00 H new ATOM 0 HB2 SER B 70 -4.173 0.774 -13.627 1.00 0.00 H new ATOM 0 HB3 SER B 70 -5.466 0.856 -12.447 1.00 0.00 H new ATOM 0 HG SER B 70 -5.812 2.300 -14.230 1.00 0.00 H new ATOM 432 N HIS B 71 -2.037 -0.001 -11.547 1.00 0.00 N ATOM 433 CA HIS B 71 -1.513 -1.235 -10.971 1.00 0.00 C ATOM 434 C HIS B 71 -0.699 -0.988 -9.699 1.00 0.00 C ATOM 435 O HIS B 71 -0.291 -1.940 -9.034 1.00 0.00 O ATOM 436 CB HIS B 71 -0.641 -1.936 -12.010 1.00 0.00 C ATOM 437 CG HIS B 71 0.508 -1.085 -12.483 1.00 0.00 C ATOM 438 ND1 HIS B 71 0.498 -0.264 -13.587 1.00 0.00 N ATOM 439 CD2 HIS B 71 1.742 -0.988 -11.901 1.00 0.00 C ATOM 440 CE1 HIS B 71 1.701 0.333 -13.656 1.00 0.00 C ATOM 441 NE2 HIS B 71 2.498 -0.081 -12.654 1.00 0.00 N ATOM 0 H HIS B 71 -1.477 0.367 -12.316 1.00 0.00 H new ATOM 0 HA HIS B 71 -2.362 -1.860 -10.693 1.00 0.00 H new ATOM 0 HB2 HIS B 71 -0.250 -2.860 -11.585 1.00 0.00 H new ATOM 0 HB3 HIS B 71 -1.257 -2.214 -12.865 1.00 0.00 H new ATOM 0 HD2 HIS B 71 2.074 -1.516 -11.019 1.00 0.00 H new ATOM 0 HE1 HIS B 71 1.988 1.048 -14.413 1.00 0.00 H new ATOM 0 HE2 HIS B 71 3.460 0.208 -12.478 1.00 0.00 H new ATOM 449 N ALA B 72 -0.462 0.280 -9.360 1.00 0.00 N ATOM 450 CA ALA B 72 0.319 0.675 -8.199 1.00 0.00 C ATOM 451 C ALA B 72 -0.264 1.947 -7.585 1.00 0.00 C ATOM 452 O ALA B 72 0.430 2.681 -6.882 1.00 0.00 O ATOM 453 CB ALA B 72 1.772 0.885 -8.629 1.00 0.00 C ATOM 0 H ALA B 72 -0.816 1.071 -9.898 1.00 0.00 H new ATOM 0 HA ALA B 72 0.284 -0.107 -7.440 1.00 0.00 H new ATOM 0 HB1 ALA B 72 2.368 1.182 -7.766 1.00 0.00 H new ATOM 0 HB2 ALA B 72 2.167 -0.044 -9.041 1.00 0.00 H new ATOM 0 HB3 ALA B 72 1.818 1.667 -9.387 1.00 0.00 H new ATOM 459 N LYS B 73 -1.547 2.202 -7.862 1.00 0.00 N ATOM 460 CA LYS B 73 -2.226 3.434 -7.503 1.00 0.00 C ATOM 461 C LYS B 73 -2.042 3.764 -6.029 1.00 0.00 C ATOM 462 O LYS B 73 -2.061 2.875 -5.180 1.00 0.00 O ATOM 463 CB LYS B 73 -3.709 3.304 -7.862 1.00 0.00 C ATOM 464 CG LYS B 73 -4.371 4.669 -8.037 1.00 0.00 C ATOM 465 CD LYS B 73 -3.888 5.335 -9.326 1.00 0.00 C ATOM 466 CE LYS B 73 -4.565 6.692 -9.493 1.00 0.00 C ATOM 467 NZ LYS B 73 -4.143 7.343 -10.746 1.00 0.00 N ATOM 0 H LYS B 73 -2.147 1.539 -8.352 1.00 0.00 H new ATOM 0 HA LYS B 73 -1.788 4.260 -8.064 1.00 0.00 H new ATOM 0 HB2 LYS B 73 -3.811 2.730 -8.783 1.00 0.00 H new ATOM 0 HB3 LYS B 73 -4.225 2.747 -7.080 1.00 0.00 H new ATOM 0 HG2 LYS B 73 -5.455 4.554 -8.064 1.00 0.00 H new ATOM 0 HG3 LYS B 73 -4.139 5.305 -7.183 1.00 0.00 H new ATOM 0 HD2 LYS B 73 -2.806 5.460 -9.298 1.00 0.00 H new ATOM 0 HD3 LYS B 73 -4.114 4.698 -10.181 1.00 0.00 H new ATOM 0 HE2 LYS B 73 -5.648 6.565 -9.492 1.00 0.00 H new ATOM 0 HE3 LYS B 73 -4.319 7.332 -8.646 1.00 0.00 H new ATOM 0 HZ1 LYS B 73 -4.537 8.305 -10.787 1.00 0.00 H new ATOM 0 HZ2 LYS B 73 -3.105 7.392 -10.779 1.00 0.00 H new ATOM 0 HZ3 LYS B 73 -4.489 6.792 -11.557 1.00 0.00 H new ATOM 481 N SER B 74 -1.863 5.053 -5.734 1.00 0.00 N ATOM 482 CA SER B 74 -1.687 5.532 -4.375 1.00 0.00 C ATOM 483 C SER B 74 -2.501 6.799 -4.154 1.00 0.00 C ATOM 484 O SER B 74 -2.911 7.460 -5.106 1.00 0.00 O ATOM 485 CB SER B 74 -0.206 5.794 -4.100 1.00 0.00 C ATOM 486 OG SER B 74 0.530 4.592 -4.198 1.00 0.00 O ATOM 0 H SER B 74 -1.837 5.791 -6.438 1.00 0.00 H new ATOM 0 HA SER B 74 -2.041 4.768 -3.682 1.00 0.00 H new ATOM 0 HB2 SER B 74 0.180 6.524 -4.812 1.00 0.00 H new ATOM 0 HB3 SER B 74 -0.084 6.223 -3.106 1.00 0.00 H new ATOM 0 HG SER B 74 1.477 4.773 -4.022 1.00 0.00 H new ATOM 492 N PHE B 75 -2.727 7.125 -2.881 1.00 0.00 N ATOM 493 CA PHE B 75 -3.530 8.253 -2.441 1.00 0.00 C ATOM 494 C PHE B 75 -2.926 8.791 -1.153 1.00 0.00 C ATOM 495 O PHE B 75 -1.978 8.205 -0.633 1.00 0.00 O ATOM 496 CB PHE B 75 -4.967 7.780 -2.208 1.00 0.00 C ATOM 497 CG PHE B 75 -5.513 6.949 -3.348 1.00 0.00 C ATOM 498 CD1 PHE B 75 -5.214 5.581 -3.411 1.00 0.00 C ATOM 499 CD2 PHE B 75 -6.311 7.538 -4.339 1.00 0.00 C ATOM 500 CE1 PHE B 75 -5.679 4.806 -4.481 1.00 0.00 C ATOM 501 CE2 PHE B 75 -6.785 6.761 -5.405 1.00 0.00 C ATOM 502 CZ PHE B 75 -6.463 5.398 -5.480 1.00 0.00 C ATOM 0 H PHE B 75 -2.340 6.588 -2.105 1.00 0.00 H new ATOM 0 HA PHE B 75 -3.542 9.043 -3.192 1.00 0.00 H new ATOM 0 HB2 PHE B 75 -5.006 7.195 -1.289 1.00 0.00 H new ATOM 0 HB3 PHE B 75 -5.609 8.648 -2.060 1.00 0.00 H new ATOM 0 HD1 PHE B 75 -4.623 5.123 -2.632 1.00 0.00 H new ATOM 0 HD2 PHE B 75 -6.560 8.587 -4.281 1.00 0.00 H new ATOM 0 HE1 PHE B 75 -5.434 3.756 -4.536 1.00 0.00 H new ATOM 0 HE2 PHE B 75 -7.399 7.213 -6.170 1.00 0.00 H new ATOM 0 HZ PHE B 75 -6.820 4.804 -6.309 1.00 0.00 H new ATOM 512 N VAL B 76 -3.450 9.897 -0.617 1.00 0.00 N ATOM 513 CA VAL B 76 -2.929 10.373 0.654 1.00 0.00 C ATOM 514 C VAL B 76 -4.023 11.033 1.485 1.00 0.00 C ATOM 515 O VAL B 76 -5.052 11.456 0.965 1.00 0.00 O ATOM 516 CB VAL B 76 -1.696 11.263 0.409 1.00 0.00 C ATOM 517 CG1 VAL B 76 -1.846 12.136 -0.834 1.00 0.00 C ATOM 518 CG2 VAL B 76 -1.341 12.151 1.603 1.00 0.00 C ATOM 0 H VAL B 76 -4.201 10.454 -1.025 1.00 0.00 H new ATOM 0 HA VAL B 76 -2.589 9.530 1.256 1.00 0.00 H new ATOM 0 HB VAL B 76 -0.879 10.558 0.255 1.00 0.00 H new ATOM 0 HG11 VAL B 76 -0.950 12.744 -0.962 1.00 0.00 H new ATOM 0 HG12 VAL B 76 -1.982 11.502 -1.710 1.00 0.00 H new ATOM 0 HG13 VAL B 76 -2.713 12.787 -0.719 1.00 0.00 H new ATOM 0 HG21 VAL B 76 -0.464 12.751 1.362 1.00 0.00 H new ATOM 0 HG22 VAL B 76 -2.180 12.809 1.829 1.00 0.00 H new ATOM 0 HG23 VAL B 76 -1.126 11.526 2.470 1.00 0.00 H new ATOM 528 N MET B 77 -3.778 11.114 2.793 1.00 0.00 N ATOM 529 CA MET B 77 -4.642 11.774 3.750 1.00 0.00 C ATOM 530 C MET B 77 -3.792 12.730 4.573 1.00 0.00 C ATOM 531 O MET B 77 -2.578 12.561 4.693 1.00 0.00 O ATOM 532 CB MET B 77 -5.241 10.745 4.718 1.00 0.00 C ATOM 533 CG MET B 77 -6.261 9.805 4.080 1.00 0.00 C ATOM 534 SD MET B 77 -7.750 10.606 3.433 1.00 0.00 S ATOM 535 CE MET B 77 -8.395 11.365 4.945 1.00 0.00 C ATOM 0 H MET B 77 -2.946 10.707 3.220 1.00 0.00 H new ATOM 0 HA MET B 77 -5.439 12.293 3.217 1.00 0.00 H new ATOM 0 HB2 MET B 77 -4.433 10.151 5.144 1.00 0.00 H new ATOM 0 HB3 MET B 77 -5.718 11.274 5.543 1.00 0.00 H new ATOM 0 HG2 MET B 77 -5.775 9.266 3.266 1.00 0.00 H new ATOM 0 HG3 MET B 77 -6.560 9.063 4.820 1.00 0.00 H new ATOM 0 HE1 MET B 77 -9.478 11.249 4.977 1.00 0.00 H new ATOM 0 HE2 MET B 77 -7.952 10.878 5.814 1.00 0.00 H new ATOM 0 HE3 MET B 77 -8.143 12.426 4.956 1.00 0.00 H new ATOM 545 N SER B 78 -4.446 13.735 5.141 1.00 0.00 N ATOM 546 CA SER B 78 -3.868 14.585 6.163 1.00 0.00 C ATOM 547 C SER B 78 -4.889 14.734 7.282 1.00 0.00 C ATOM 548 O SER B 78 -6.047 14.351 7.114 1.00 0.00 O ATOM 549 CB SER B 78 -3.458 15.933 5.576 1.00 0.00 C ATOM 550 OG SER B 78 -4.595 16.645 5.146 1.00 0.00 O ATOM 0 H SER B 78 -5.405 13.982 4.899 1.00 0.00 H new ATOM 0 HA SER B 78 -2.959 14.137 6.565 1.00 0.00 H new ATOM 0 HB2 SER B 78 -2.918 16.514 6.324 1.00 0.00 H new ATOM 0 HB3 SER B 78 -2.777 15.781 4.738 1.00 0.00 H new ATOM 0 HG SER B 78 -5.211 16.034 4.691 1.00 0.00 H new ATOM 556 N VAL B 79 -4.481 15.283 8.426 1.00 0.00 N ATOM 557 CA VAL B 79 -5.398 15.450 9.542 1.00 0.00 C ATOM 558 C VAL B 79 -5.037 16.697 10.334 1.00 0.00 C ATOM 559 O VAL B 79 -3.930 17.216 10.218 1.00 0.00 O ATOM 560 CB VAL B 79 -5.355 14.234 10.482 1.00 0.00 C ATOM 561 CG1 VAL B 79 -6.718 14.033 11.142 1.00 0.00 C ATOM 562 CG2 VAL B 79 -4.892 12.937 9.822 1.00 0.00 C ATOM 0 H VAL B 79 -3.532 15.615 8.599 1.00 0.00 H new ATOM 0 HA VAL B 79 -6.404 15.546 9.133 1.00 0.00 H new ATOM 0 HB VAL B 79 -4.599 14.467 11.232 1.00 0.00 H new ATOM 0 HG11 VAL B 79 -6.677 13.169 11.806 1.00 0.00 H new ATOM 0 HG12 VAL B 79 -6.978 14.921 11.718 1.00 0.00 H new ATOM 0 HG13 VAL B 79 -7.473 13.865 10.374 1.00 0.00 H new ATOM 0 HG21 VAL B 79 -4.893 12.134 10.559 1.00 0.00 H new ATOM 0 HG22 VAL B 79 -5.569 12.682 9.006 1.00 0.00 H new ATOM 0 HG23 VAL B 79 -3.884 13.068 9.429 1.00 0.00 H new ATOM 572 N VAL B 80 -5.988 17.168 11.140 1.00 0.00 N ATOM 573 CA VAL B 80 -5.776 18.214 12.123 1.00 0.00 C ATOM 574 C VAL B 80 -6.388 17.724 13.424 1.00 0.00 C ATOM 575 O VAL B 80 -7.609 17.628 13.542 1.00 0.00 O ATOM 576 CB VAL B 80 -6.395 19.540 11.679 1.00 0.00 C ATOM 577 CG1 VAL B 80 -6.179 20.597 12.763 1.00 0.00 C ATOM 578 CG2 VAL B 80 -5.748 20.033 10.387 1.00 0.00 C ATOM 0 H VAL B 80 -6.947 16.821 11.122 1.00 0.00 H new ATOM 0 HA VAL B 80 -4.711 18.411 12.247 1.00 0.00 H new ATOM 0 HB VAL B 80 -7.460 19.379 11.511 1.00 0.00 H new ATOM 0 HG11 VAL B 80 -6.621 21.541 12.444 1.00 0.00 H new ATOM 0 HG12 VAL B 80 -6.651 20.270 13.689 1.00 0.00 H new ATOM 0 HG13 VAL B 80 -5.111 20.735 12.929 1.00 0.00 H new ATOM 0 HG21 VAL B 80 -6.203 20.978 10.089 1.00 0.00 H new ATOM 0 HG22 VAL B 80 -4.680 20.180 10.548 1.00 0.00 H new ATOM 0 HG23 VAL B 80 -5.898 19.294 9.600 1.00 0.00 H new ATOM 588 N VAL B 81 -5.532 17.417 14.399 1.00 0.00 N ATOM 589 CA VAL B 81 -5.973 16.835 15.659 1.00 0.00 C ATOM 590 C VAL B 81 -5.447 17.655 16.830 1.00 0.00 C ATOM 591 O VAL B 81 -4.237 17.802 16.990 1.00 0.00 O ATOM 592 CB VAL B 81 -5.497 15.381 15.762 1.00 0.00 C ATOM 593 CG1 VAL B 81 -6.080 14.722 17.011 1.00 0.00 C ATOM 594 CG2 VAL B 81 -5.930 14.577 14.538 1.00 0.00 C ATOM 0 H VAL B 81 -4.525 17.564 14.336 1.00 0.00 H new ATOM 0 HA VAL B 81 -7.062 16.847 15.692 1.00 0.00 H new ATOM 0 HB VAL B 81 -4.409 15.392 15.819 1.00 0.00 H new ATOM 0 HG11 VAL B 81 -5.735 13.690 17.073 1.00 0.00 H new ATOM 0 HG12 VAL B 81 -5.753 15.268 17.896 1.00 0.00 H new ATOM 0 HG13 VAL B 81 -7.169 14.738 16.956 1.00 0.00 H new ATOM 0 HG21 VAL B 81 -5.580 13.549 14.635 1.00 0.00 H new ATOM 0 HG22 VAL B 81 -7.017 14.585 14.464 1.00 0.00 H new ATOM 0 HG23 VAL B 81 -5.502 15.022 13.640 1.00 0.00 H new ATOM 604 N ASP B 82 -6.365 18.186 17.645 1.00 0.00 N ATOM 605 CA ASP B 82 -6.061 19.009 18.812 1.00 0.00 C ATOM 606 C ASP B 82 -5.260 20.273 18.463 1.00 0.00 C ATOM 607 O ASP B 82 -4.851 21.015 19.354 1.00 0.00 O ATOM 608 CB ASP B 82 -5.375 18.142 19.872 1.00 0.00 C ATOM 609 CG ASP B 82 -5.405 18.792 21.251 1.00 0.00 C ATOM 610 OD1 ASP B 82 -6.523 18.915 21.799 1.00 0.00 O ATOM 611 OD2 ASP B 82 -4.315 19.160 21.745 1.00 0.00 O ATOM 0 H ASP B 82 -7.366 18.049 17.504 1.00 0.00 H new ATOM 0 HA ASP B 82 -6.997 19.387 19.223 1.00 0.00 H new ATOM 0 HB2 ASP B 82 -5.867 17.170 19.919 1.00 0.00 H new ATOM 0 HB3 ASP B 82 -4.341 17.962 19.579 1.00 0.00 H new ATOM 616 N GLY B 83 -5.036 20.519 17.169 1.00 0.00 N ATOM 617 CA GLY B 83 -4.322 21.684 16.663 1.00 0.00 C ATOM 618 C GLY B 83 -3.061 21.297 15.899 1.00 0.00 C ATOM 619 O GLY B 83 -2.493 22.129 15.193 1.00 0.00 O ATOM 0 H GLY B 83 -5.356 19.894 16.429 1.00 0.00 H new ATOM 0 HA2 GLY B 83 -4.980 22.256 16.009 1.00 0.00 H new ATOM 0 HA3 GLY B 83 -4.055 22.335 17.496 1.00 0.00 H new ATOM 623 N GLN B 84 -2.618 20.045 16.030 1.00 0.00 N ATOM 624 CA GLN B 84 -1.485 19.548 15.269 1.00 0.00 C ATOM 625 C GLN B 84 -1.926 19.260 13.837 1.00 0.00 C ATOM 626 O GLN B 84 -3.118 19.298 13.536 1.00 0.00 O ATOM 627 CB GLN B 84 -0.956 18.262 15.905 1.00 0.00 C ATOM 628 CG GLN B 84 -0.037 18.542 17.092 1.00 0.00 C ATOM 629 CD GLN B 84 -0.749 19.209 18.261 1.00 0.00 C ATOM 630 OE1 GLN B 84 -1.721 18.518 18.850 1.00 0.00 O flip ATOM 631 NE2 GLN B 84 -0.431 20.335 18.634 1.00 0.00 N flip ATOM 0 H GLN B 84 -3.033 19.359 16.661 1.00 0.00 H new ATOM 0 HA GLN B 84 -0.695 20.299 15.268 1.00 0.00 H new ATOM 0 HB2 GLN B 84 -1.795 17.649 16.234 1.00 0.00 H new ATOM 0 HB3 GLN B 84 -0.414 17.684 15.156 1.00 0.00 H new ATOM 0 HG2 GLN B 84 0.403 17.604 17.431 1.00 0.00 H new ATOM 0 HG3 GLN B 84 0.784 19.179 16.764 1.00 0.00 H new ATOM 0 HE21 GLN B 84 0.320 20.837 18.159 1.00 0.00 H new ATOM 0 HE22 GLN B 84 -0.917 20.769 19.419 1.00 0.00 H new ATOM 640 N PHE B 85 -0.971 18.970 12.949 1.00 0.00 N ATOM 641 CA PHE B 85 -1.260 18.583 11.577 1.00 0.00 C ATOM 642 C PHE B 85 -0.434 17.356 11.212 1.00 0.00 C ATOM 643 O PHE B 85 0.709 17.224 11.647 1.00 0.00 O ATOM 644 CB PHE B 85 -0.951 19.742 10.626 1.00 0.00 C ATOM 645 CG PHE B 85 -1.033 19.357 9.162 1.00 0.00 C ATOM 646 CD1 PHE B 85 -2.260 19.394 8.485 1.00 0.00 C ATOM 647 CD2 PHE B 85 0.126 18.958 8.479 1.00 0.00 C ATOM 648 CE1 PHE B 85 -2.329 19.032 7.131 1.00 0.00 C ATOM 649 CE2 PHE B 85 0.059 18.599 7.126 1.00 0.00 C ATOM 650 CZ PHE B 85 -1.169 18.636 6.451 1.00 0.00 C ATOM 0 H PHE B 85 0.025 18.999 13.168 1.00 0.00 H new ATOM 0 HA PHE B 85 -2.318 18.338 11.485 1.00 0.00 H new ATOM 0 HB2 PHE B 85 -1.649 20.557 10.819 1.00 0.00 H new ATOM 0 HB3 PHE B 85 0.049 20.121 10.839 1.00 0.00 H new ATOM 0 HD1 PHE B 85 -3.154 19.702 9.007 1.00 0.00 H new ATOM 0 HD2 PHE B 85 1.073 18.927 8.998 1.00 0.00 H new ATOM 0 HE1 PHE B 85 -3.276 19.059 6.613 1.00 0.00 H new ATOM 0 HE2 PHE B 85 0.953 18.294 6.603 1.00 0.00 H new ATOM 0 HZ PHE B 85 -1.221 18.360 5.408 1.00 0.00 H new ATOM 660 N PHE B 86 -1.017 16.458 10.412 1.00 0.00 N ATOM 661 CA PHE B 86 -0.349 15.229 10.009 1.00 0.00 C ATOM 662 C PHE B 86 -0.630 14.888 8.550 1.00 0.00 C ATOM 663 O PHE B 86 -1.517 15.466 7.930 1.00 0.00 O ATOM 664 CB PHE B 86 -0.816 14.099 10.924 1.00 0.00 C ATOM 665 CG PHE B 86 -0.528 14.392 12.376 1.00 0.00 C ATOM 666 CD1 PHE B 86 0.710 14.032 12.921 1.00 0.00 C ATOM 667 CD2 PHE B 86 -1.490 15.029 13.173 1.00 0.00 C ATOM 668 CE1 PHE B 86 0.995 14.325 14.259 1.00 0.00 C ATOM 669 CE2 PHE B 86 -1.201 15.331 14.511 1.00 0.00 C ATOM 670 CZ PHE B 86 0.042 14.980 15.053 1.00 0.00 C ATOM 0 H PHE B 86 -1.957 16.566 10.031 1.00 0.00 H new ATOM 0 HA PHE B 86 0.729 15.365 10.101 1.00 0.00 H new ATOM 0 HB2 PHE B 86 -1.887 13.944 10.791 1.00 0.00 H new ATOM 0 HB3 PHE B 86 -0.321 13.171 10.636 1.00 0.00 H new ATOM 0 HD1 PHE B 86 1.444 13.529 12.309 1.00 0.00 H new ATOM 0 HD2 PHE B 86 -2.453 15.287 12.756 1.00 0.00 H new ATOM 0 HE1 PHE B 86 1.949 14.047 14.681 1.00 0.00 H new ATOM 0 HE2 PHE B 86 -1.935 15.833 15.123 1.00 0.00 H new ATOM 0 HZ PHE B 86 0.267 15.214 16.083 1.00 0.00 H new ATOM 680 N GLU B 87 0.139 13.939 8.008 1.00 0.00 N ATOM 681 CA GLU B 87 0.001 13.467 6.638 1.00 0.00 C ATOM 682 C GLU B 87 0.332 11.974 6.585 1.00 0.00 C ATOM 683 O GLU B 87 0.967 11.446 7.496 1.00 0.00 O ATOM 684 CB GLU B 87 0.931 14.290 5.743 1.00 0.00 C ATOM 685 CG GLU B 87 0.712 14.004 4.257 1.00 0.00 C ATOM 686 CD GLU B 87 1.568 14.931 3.397 1.00 0.00 C ATOM 687 OE1 GLU B 87 2.741 14.573 3.149 1.00 0.00 O ATOM 688 OE2 GLU B 87 1.044 15.992 2.993 1.00 0.00 O ATOM 0 H GLU B 87 0.886 13.473 8.523 1.00 0.00 H new ATOM 0 HA GLU B 87 -1.021 13.594 6.280 1.00 0.00 H new ATOM 0 HB2 GLU B 87 0.770 15.351 5.934 1.00 0.00 H new ATOM 0 HB3 GLU B 87 1.967 14.073 6.003 1.00 0.00 H new ATOM 0 HG2 GLU B 87 0.962 12.965 4.041 1.00 0.00 H new ATOM 0 HG3 GLU B 87 -0.341 14.137 4.007 1.00 0.00 H new ATOM 695 N GLY B 88 -0.094 11.287 5.521 1.00 0.00 N ATOM 696 CA GLY B 88 0.140 9.860 5.375 1.00 0.00 C ATOM 697 C GLY B 88 -0.389 9.346 4.042 1.00 0.00 C ATOM 698 O GLY B 88 -1.599 9.242 3.857 1.00 0.00 O ATOM 0 H GLY B 88 -0.607 11.707 4.745 1.00 0.00 H new ATOM 0 HA2 GLY B 88 1.208 9.655 5.448 1.00 0.00 H new ATOM 0 HA3 GLY B 88 -0.344 9.324 6.192 1.00 0.00 H new ATOM 702 N SER B 89 0.510 9.024 3.107 1.00 0.00 N ATOM 703 CA SER B 89 0.119 8.427 1.836 1.00 0.00 C ATOM 704 C SER B 89 -0.054 6.916 1.985 1.00 0.00 C ATOM 705 O SER B 89 0.345 6.336 2.995 1.00 0.00 O ATOM 706 CB SER B 89 1.160 8.753 0.765 1.00 0.00 C ATOM 707 OG SER B 89 2.422 8.248 1.146 1.00 0.00 O ATOM 0 H SER B 89 1.514 9.169 3.211 1.00 0.00 H new ATOM 0 HA SER B 89 -0.839 8.846 1.528 1.00 0.00 H new ATOM 0 HB2 SER B 89 0.859 8.320 -0.189 1.00 0.00 H new ATOM 0 HB3 SER B 89 1.220 9.832 0.621 1.00 0.00 H new ATOM 0 HG SER B 89 3.082 8.460 0.453 1.00 0.00 H new ATOM 713 N GLY B 90 -0.650 6.272 0.978 1.00 0.00 N ATOM 714 CA GLY B 90 -0.867 4.834 0.995 1.00 0.00 C ATOM 715 C GLY B 90 -1.439 4.337 -0.328 1.00 0.00 C ATOM 716 O GLY B 90 -1.806 5.134 -1.188 1.00 0.00 O ATOM 0 H GLY B 90 -0.992 6.735 0.136 1.00 0.00 H new ATOM 0 HA2 GLY B 90 0.075 4.326 1.198 1.00 0.00 H new ATOM 0 HA3 GLY B 90 -1.549 4.578 1.806 1.00 0.00 H new ATOM 720 N ARG B 91 -1.517 3.012 -0.493 1.00 0.00 N ATOM 721 CA ARG B 91 -2.042 2.397 -1.708 1.00 0.00 C ATOM 722 C ARG B 91 -3.561 2.523 -1.814 1.00 0.00 C ATOM 723 O ARG B 91 -4.123 2.248 -2.869 1.00 0.00 O ATOM 724 CB ARG B 91 -1.656 0.919 -1.738 1.00 0.00 C ATOM 725 CG ARG B 91 -0.144 0.753 -1.888 1.00 0.00 C ATOM 726 CD ARG B 91 0.203 -0.733 -1.963 1.00 0.00 C ATOM 727 NE ARG B 91 1.646 -0.933 -2.130 1.00 0.00 N ATOM 728 CZ ARG B 91 2.231 -2.129 -2.243 1.00 0.00 C ATOM 729 NH1 ARG B 91 1.507 -3.246 -2.211 1.00 0.00 N ATOM 730 NH2 ARG B 91 3.551 -2.213 -2.390 1.00 0.00 N ATOM 0 H ARG B 91 -1.217 2.340 0.213 1.00 0.00 H new ATOM 0 HA ARG B 91 -1.607 2.926 -2.556 1.00 0.00 H new ATOM 0 HB2 ARG B 91 -1.990 0.433 -0.821 1.00 0.00 H new ATOM 0 HB3 ARG B 91 -2.164 0.423 -2.565 1.00 0.00 H new ATOM 0 HG2 ARG B 91 0.201 1.263 -2.787 1.00 0.00 H new ATOM 0 HG3 ARG B 91 0.368 1.214 -1.044 1.00 0.00 H new ATOM 0 HD2 ARG B 91 -0.134 -1.234 -1.055 1.00 0.00 H new ATOM 0 HD3 ARG B 91 -0.329 -1.192 -2.796 1.00 0.00 H new ATOM 0 HE ARG B 91 2.242 -0.106 -2.162 1.00 0.00 H new ATOM 0 HH11 ARG B 91 0.494 -3.194 -2.099 1.00 0.00 H new ATOM 0 HH12 ARG B 91 1.965 -4.153 -2.298 1.00 0.00 H new ATOM 0 HH21 ARG B 91 4.116 -1.364 -2.416 1.00 0.00 H new ATOM 0 HH22 ARG B 91 3.997 -3.126 -2.476 1.00 0.00 H new ATOM 744 N ASN B 92 -4.223 2.936 -0.730 1.00 0.00 N ATOM 745 CA ASN B 92 -5.669 3.093 -0.685 1.00 0.00 C ATOM 746 C ASN B 92 -5.999 4.351 0.112 1.00 0.00 C ATOM 747 O ASN B 92 -5.139 4.870 0.821 1.00 0.00 O ATOM 748 CB ASN B 92 -6.306 1.888 0.018 1.00 0.00 C ATOM 749 CG ASN B 92 -5.974 0.558 -0.640 1.00 0.00 C ATOM 750 OD1 ASN B 92 -6.740 0.052 -1.453 1.00 0.00 O ATOM 751 ND2 ASN B 92 -4.828 -0.019 -0.290 1.00 0.00 N ATOM 0 H ASN B 92 -3.760 3.172 0.148 1.00 0.00 H new ATOM 0 HA ASN B 92 -6.056 3.167 -1.701 1.00 0.00 H new ATOM 0 HB2 ASN B 92 -5.973 1.864 1.056 1.00 0.00 H new ATOM 0 HB3 ASN B 92 -7.388 2.017 0.034 1.00 0.00 H new ATOM 0 HD21 ASN B 92 -4.561 -0.913 -0.702 1.00 0.00 H new ATOM 0 HD22 ASN B 92 -4.216 0.433 0.390 1.00 0.00 H new ATOM 758 N LYS B 93 -7.235 4.851 0.009 1.00 0.00 N ATOM 759 CA LYS B 93 -7.656 5.966 0.849 1.00 0.00 C ATOM 760 C LYS B 93 -7.735 5.514 2.309 1.00 0.00 C ATOM 761 O LYS B 93 -7.550 6.315 3.222 1.00 0.00 O ATOM 762 CB LYS B 93 -9.001 6.511 0.354 1.00 0.00 C ATOM 763 CG LYS B 93 -10.123 5.476 0.485 1.00 0.00 C ATOM 764 CD LYS B 93 -11.461 6.045 0.010 1.00 0.00 C ATOM 765 CE LYS B 93 -11.462 6.277 -1.500 1.00 0.00 C ATOM 766 NZ LYS B 93 -12.778 6.768 -1.953 1.00 0.00 N ATOM 0 H LYS B 93 -7.946 4.506 -0.636 1.00 0.00 H new ATOM 0 HA LYS B 93 -6.924 6.771 0.786 1.00 0.00 H new ATOM 0 HB2 LYS B 93 -9.262 7.403 0.923 1.00 0.00 H new ATOM 0 HB3 LYS B 93 -8.908 6.814 -0.689 1.00 0.00 H new ATOM 0 HG2 LYS B 93 -9.874 4.590 -0.099 1.00 0.00 H new ATOM 0 HG3 LYS B 93 -10.209 5.159 1.524 1.00 0.00 H new ATOM 0 HD2 LYS B 93 -12.265 5.358 0.275 1.00 0.00 H new ATOM 0 HD3 LYS B 93 -11.662 6.985 0.524 1.00 0.00 H new ATOM 0 HE2 LYS B 93 -10.689 7.000 -1.762 1.00 0.00 H new ATOM 0 HE3 LYS B 93 -11.218 5.348 -2.016 1.00 0.00 H new ATOM 0 HZ1 LYS B 93 -12.757 6.919 -2.982 1.00 0.00 H new ATOM 0 HZ2 LYS B 93 -13.509 6.066 -1.721 1.00 0.00 H new ATOM 0 HZ3 LYS B 93 -12.997 7.666 -1.476 1.00 0.00 H new ATOM 780 N LYS B 94 -8.012 4.222 2.519 1.00 0.00 N ATOM 781 CA LYS B 94 -8.103 3.603 3.836 1.00 0.00 C ATOM 782 C LYS B 94 -6.710 3.469 4.449 1.00 0.00 C ATOM 783 O LYS B 94 -6.489 3.846 5.597 1.00 0.00 O ATOM 784 CB LYS B 94 -8.735 2.211 3.694 1.00 0.00 C ATOM 785 CG LYS B 94 -10.101 2.266 3.003 1.00 0.00 C ATOM 786 CD LYS B 94 -10.596 0.852 2.686 1.00 0.00 C ATOM 787 CE LYS B 94 -11.021 0.097 3.947 1.00 0.00 C ATOM 788 NZ LYS B 94 -12.313 0.591 4.456 1.00 0.00 N ATOM 0 H LYS B 94 -8.182 3.567 1.756 1.00 0.00 H new ATOM 0 HA LYS B 94 -8.718 4.226 4.486 1.00 0.00 H new ATOM 0 HB2 LYS B 94 -8.066 1.566 3.124 1.00 0.00 H new ATOM 0 HB3 LYS B 94 -8.846 1.761 4.681 1.00 0.00 H new ATOM 0 HG2 LYS B 94 -10.820 2.775 3.645 1.00 0.00 H new ATOM 0 HG3 LYS B 94 -10.028 2.847 2.084 1.00 0.00 H new ATOM 0 HD2 LYS B 94 -11.438 0.909 1.996 1.00 0.00 H new ATOM 0 HD3 LYS B 94 -9.807 0.297 2.180 1.00 0.00 H new ATOM 0 HE2 LYS B 94 -11.097 -0.968 3.728 1.00 0.00 H new ATOM 0 HE3 LYS B 94 -10.257 0.210 4.716 1.00 0.00 H new ATOM 0 HZ1 LYS B 94 -12.633 -0.015 5.238 1.00 0.00 H new ATOM 0 HZ2 LYS B 94 -12.201 1.567 4.798 1.00 0.00 H new ATOM 0 HZ3 LYS B 94 -13.018 0.570 3.692 1.00 0.00 H new ATOM 802 N LEU B 95 -5.775 2.925 3.665 1.00 0.00 N ATOM 803 CA LEU B 95 -4.398 2.695 4.077 1.00 0.00 C ATOM 804 C LEU B 95 -3.719 4.034 4.368 1.00 0.00 C ATOM 805 O LEU B 95 -2.971 4.160 5.335 1.00 0.00 O ATOM 806 CB LEU B 95 -3.713 1.908 2.948 1.00 0.00 C ATOM 807 CG LEU B 95 -2.401 1.192 3.297 1.00 0.00 C ATOM 808 CD1 LEU B 95 -1.211 2.142 3.399 1.00 0.00 C ATOM 809 CD2 LEU B 95 -2.531 0.381 4.583 1.00 0.00 C ATOM 0 H LEU B 95 -5.964 2.628 2.708 1.00 0.00 H new ATOM 0 HA LEU B 95 -4.335 2.115 4.997 1.00 0.00 H new ATOM 0 HB2 LEU B 95 -4.418 1.163 2.578 1.00 0.00 H new ATOM 0 HB3 LEU B 95 -3.516 2.596 2.126 1.00 0.00 H new ATOM 0 HG LEU B 95 -2.206 0.513 2.467 1.00 0.00 H new ATOM 0 HD11 LEU B 95 -0.314 1.576 3.648 1.00 0.00 H new ATOM 0 HD12 LEU B 95 -1.067 2.649 2.445 1.00 0.00 H new ATOM 0 HD13 LEU B 95 -1.401 2.881 4.177 1.00 0.00 H new ATOM 0 HD21 LEU B 95 -1.583 -0.112 4.799 1.00 0.00 H new ATOM 0 HD22 LEU B 95 -2.791 1.045 5.407 1.00 0.00 H new ATOM 0 HD23 LEU B 95 -3.312 -0.370 4.462 1.00 0.00 H new ATOM 821 N ALA B 96 -3.983 5.036 3.525 1.00 0.00 N ATOM 822 CA ALA B 96 -3.455 6.377 3.712 1.00 0.00 C ATOM 823 C ALA B 96 -3.918 6.961 5.048 1.00 0.00 C ATOM 824 O ALA B 96 -3.119 7.551 5.775 1.00 0.00 O ATOM 825 CB ALA B 96 -3.921 7.250 2.548 1.00 0.00 C ATOM 0 H ALA B 96 -4.569 4.934 2.696 1.00 0.00 H new ATOM 0 HA ALA B 96 -2.366 6.343 3.731 1.00 0.00 H new ATOM 0 HB1 ALA B 96 -3.533 8.261 2.673 1.00 0.00 H new ATOM 0 HB2 ALA B 96 -3.553 6.833 1.611 1.00 0.00 H new ATOM 0 HB3 ALA B 96 -5.010 7.279 2.529 1.00 0.00 H new ATOM 831 N LYS B 97 -5.204 6.804 5.383 1.00 0.00 N ATOM 832 CA LYS B 97 -5.729 7.306 6.647 1.00 0.00 C ATOM 833 C LYS B 97 -5.081 6.583 7.819 1.00 0.00 C ATOM 834 O LYS B 97 -4.861 7.196 8.856 1.00 0.00 O ATOM 835 CB LYS B 97 -7.245 7.131 6.686 1.00 0.00 C ATOM 836 CG LYS B 97 -7.874 8.096 7.691 1.00 0.00 C ATOM 837 CD LYS B 97 -9.293 7.632 8.018 1.00 0.00 C ATOM 838 CE LYS B 97 -9.949 8.548 9.050 1.00 0.00 C ATOM 839 NZ LYS B 97 -10.472 9.775 8.426 1.00 0.00 N ATOM 0 H LYS B 97 -5.893 6.335 4.796 1.00 0.00 H new ATOM 0 HA LYS B 97 -5.494 8.367 6.728 1.00 0.00 H new ATOM 0 HB2 LYS B 97 -7.662 7.307 5.695 1.00 0.00 H new ATOM 0 HB3 LYS B 97 -7.491 6.104 6.957 1.00 0.00 H new ATOM 0 HG2 LYS B 97 -7.273 8.135 8.600 1.00 0.00 H new ATOM 0 HG3 LYS B 97 -7.895 9.105 7.279 1.00 0.00 H new ATOM 0 HD2 LYS B 97 -9.892 7.617 7.108 1.00 0.00 H new ATOM 0 HD3 LYS B 97 -9.266 6.611 8.399 1.00 0.00 H new ATOM 0 HE2 LYS B 97 -10.761 8.016 9.546 1.00 0.00 H new ATOM 0 HE3 LYS B 97 -9.223 8.811 9.819 1.00 0.00 H new ATOM 0 HZ1 LYS B 97 -11.382 10.026 8.863 1.00 0.00 H new ATOM 0 HZ2 LYS B 97 -9.795 10.552 8.566 1.00 0.00 H new ATOM 0 HZ3 LYS B 97 -10.609 9.615 7.408 1.00 0.00 H new ATOM 853 N ALA B 98 -4.771 5.291 7.676 1.00 0.00 N ATOM 854 CA ALA B 98 -4.156 4.538 8.757 1.00 0.00 C ATOM 855 C ALA B 98 -2.757 5.075 9.055 1.00 0.00 C ATOM 856 O ALA B 98 -2.313 5.037 10.200 1.00 0.00 O ATOM 857 CB ALA B 98 -4.102 3.060 8.375 1.00 0.00 C ATOM 0 H ALA B 98 -4.937 4.753 6.825 1.00 0.00 H new ATOM 0 HA ALA B 98 -4.754 4.649 9.661 1.00 0.00 H new ATOM 0 HB1 ALA B 98 -3.641 2.492 9.183 1.00 0.00 H new ATOM 0 HB2 ALA B 98 -5.113 2.691 8.203 1.00 0.00 H new ATOM 0 HB3 ALA B 98 -3.513 2.940 7.466 1.00 0.00 H new ATOM 863 N ARG B 99 -2.058 5.574 8.030 1.00 0.00 N ATOM 864 CA ARG B 99 -0.723 6.132 8.194 1.00 0.00 C ATOM 865 C ARG B 99 -0.783 7.505 8.856 1.00 0.00 C ATOM 866 O ARG B 99 -0.074 7.756 9.829 1.00 0.00 O ATOM 867 CB ARG B 99 -0.054 6.209 6.824 1.00 0.00 C ATOM 868 CG ARG B 99 1.422 6.575 6.983 1.00 0.00 C ATOM 869 CD ARG B 99 2.095 6.535 5.615 1.00 0.00 C ATOM 870 NE ARG B 99 3.519 6.872 5.712 1.00 0.00 N ATOM 871 CZ ARG B 99 4.322 7.014 4.655 1.00 0.00 C ATOM 872 NH1 ARG B 99 3.853 6.855 3.421 1.00 0.00 N ATOM 873 NH2 ARG B 99 5.606 7.318 4.829 1.00 0.00 N ATOM 0 H ARG B 99 -2.404 5.600 7.071 1.00 0.00 H new ATOM 0 HA ARG B 99 -0.135 5.488 8.848 1.00 0.00 H new ATOM 0 HB2 ARG B 99 -0.147 5.252 6.311 1.00 0.00 H new ATOM 0 HB3 ARG B 99 -0.557 6.952 6.206 1.00 0.00 H new ATOM 0 HG2 ARG B 99 1.518 7.569 7.421 1.00 0.00 H new ATOM 0 HG3 ARG B 99 1.911 5.878 7.664 1.00 0.00 H new ATOM 0 HD2 ARG B 99 1.983 5.541 5.181 1.00 0.00 H new ATOM 0 HD3 ARG B 99 1.598 7.234 4.942 1.00 0.00 H new ATOM 0 HE ARG B 99 3.919 7.006 6.641 1.00 0.00 H new ATOM 0 HH11 ARG B 99 2.871 6.622 3.275 1.00 0.00 H new ATOM 0 HH12 ARG B 99 4.475 6.966 2.621 1.00 0.00 H new ATOM 0 HH21 ARG B 99 5.977 7.443 5.771 1.00 0.00 H new ATOM 0 HH22 ARG B 99 6.219 7.426 4.021 1.00 0.00 H new ATOM 887 N ALA B 100 -1.630 8.397 8.334 1.00 0.00 N ATOM 888 CA ALA B 100 -1.778 9.740 8.870 1.00 0.00 C ATOM 889 C ALA B 100 -2.380 9.701 10.273 1.00 0.00 C ATOM 890 O ALA B 100 -2.020 10.508 11.127 1.00 0.00 O ATOM 891 CB ALA B 100 -2.673 10.548 7.931 1.00 0.00 C ATOM 0 H ALA B 100 -2.228 8.203 7.531 1.00 0.00 H new ATOM 0 HA ALA B 100 -0.797 10.210 8.942 1.00 0.00 H new ATOM 0 HB1 ALA B 100 -2.792 11.558 8.322 1.00 0.00 H new ATOM 0 HB2 ALA B 100 -2.216 10.593 6.942 1.00 0.00 H new ATOM 0 HB3 ALA B 100 -3.650 10.070 7.858 1.00 0.00 H new ATOM 897 N ALA B 101 -3.298 8.762 10.513 1.00 0.00 N ATOM 898 CA ALA B 101 -3.935 8.604 11.809 1.00 0.00 C ATOM 899 C ALA B 101 -2.949 8.028 12.823 1.00 0.00 C ATOM 900 O ALA B 101 -2.951 8.438 13.980 1.00 0.00 O ATOM 901 CB ALA B 101 -5.150 7.690 11.656 1.00 0.00 C ATOM 0 H ALA B 101 -3.616 8.094 9.811 1.00 0.00 H new ATOM 0 HA ALA B 101 -4.260 9.577 12.178 1.00 0.00 H new ATOM 0 HB1 ALA B 101 -5.635 7.565 12.624 1.00 0.00 H new ATOM 0 HB2 ALA B 101 -5.853 8.135 10.952 1.00 0.00 H new ATOM 0 HB3 ALA B 101 -4.829 6.717 11.283 1.00 0.00 H new ATOM 907 N GLN B 102 -2.103 7.082 12.406 1.00 0.00 N ATOM 908 CA GLN B 102 -1.081 6.535 13.286 1.00 0.00 C ATOM 909 C GLN B 102 -0.105 7.636 13.699 1.00 0.00 C ATOM 910 O GLN B 102 0.367 7.640 14.835 1.00 0.00 O ATOM 911 CB GLN B 102 -0.390 5.368 12.571 1.00 0.00 C ATOM 912 CG GLN B 102 0.879 4.876 13.276 1.00 0.00 C ATOM 913 CD GLN B 102 2.089 5.763 13.001 1.00 0.00 C ATOM 914 OE1 GLN B 102 2.357 6.133 11.861 1.00 0.00 O ATOM 915 NE2 GLN B 102 2.836 6.115 14.046 1.00 0.00 N ATOM 0 H GLN B 102 -2.110 6.684 11.467 1.00 0.00 H new ATOM 0 HA GLN B 102 -1.525 6.151 14.204 1.00 0.00 H new ATOM 0 HB2 GLN B 102 -1.092 4.539 12.486 1.00 0.00 H new ATOM 0 HB3 GLN B 102 -0.135 5.675 11.557 1.00 0.00 H new ATOM 0 HG2 GLN B 102 0.700 4.836 14.350 1.00 0.00 H new ATOM 0 HG3 GLN B 102 1.098 3.859 12.951 1.00 0.00 H new ATOM 0 HE21 GLN B 102 2.589 5.792 14.981 1.00 0.00 H new ATOM 0 HE22 GLN B 102 3.655 6.707 13.911 1.00 0.00 H new ATOM 924 N SER B 103 0.200 8.570 12.792 1.00 0.00 N ATOM 925 CA SER B 103 1.062 9.695 13.129 1.00 0.00 C ATOM 926 C SER B 103 0.343 10.632 14.095 1.00 0.00 C ATOM 927 O SER B 103 0.929 11.079 15.080 1.00 0.00 O ATOM 928 CB SER B 103 1.447 10.461 11.864 1.00 0.00 C ATOM 929 OG SER B 103 2.180 9.624 10.995 1.00 0.00 O ATOM 0 H SER B 103 -0.136 8.565 11.829 1.00 0.00 H new ATOM 0 HA SER B 103 1.966 9.313 13.604 1.00 0.00 H new ATOM 0 HB2 SER B 103 0.550 10.824 11.362 1.00 0.00 H new ATOM 0 HB3 SER B 103 2.041 11.336 12.126 1.00 0.00 H new ATOM 0 HG SER B 103 1.575 8.975 10.578 1.00 0.00 H new ATOM 935 N ALA B 104 -0.931 10.926 13.811 1.00 0.00 N ATOM 936 CA ALA B 104 -1.741 11.798 14.643 1.00 0.00 C ATOM 937 C ALA B 104 -1.885 11.223 16.053 1.00 0.00 C ATOM 938 O ALA B 104 -1.900 11.967 17.032 1.00 0.00 O ATOM 939 CB ALA B 104 -3.109 11.975 13.989 1.00 0.00 C ATOM 0 H ALA B 104 -1.422 10.561 12.995 1.00 0.00 H new ATOM 0 HA ALA B 104 -1.253 12.769 14.733 1.00 0.00 H new ATOM 0 HB1 ALA B 104 -3.726 12.629 14.606 1.00 0.00 H new ATOM 0 HB2 ALA B 104 -2.985 12.419 13.001 1.00 0.00 H new ATOM 0 HB3 ALA B 104 -3.594 11.004 13.892 1.00 0.00 H new ATOM 945 N LEU B 105 -1.990 9.896 16.151 1.00 0.00 N ATOM 946 CA LEU B 105 -2.105 9.187 17.413 1.00 0.00 C ATOM 947 C LEU B 105 -0.830 9.379 18.229 1.00 0.00 C ATOM 948 O LEU B 105 -0.857 10.046 19.259 1.00 0.00 O ATOM 949 CB LEU B 105 -2.396 7.710 17.115 1.00 0.00 C ATOM 950 CG LEU B 105 -2.820 6.905 18.347 1.00 0.00 C ATOM 951 CD1 LEU B 105 -3.378 5.562 17.885 1.00 0.00 C ATOM 952 CD2 LEU B 105 -1.659 6.620 19.301 1.00 0.00 C ATOM 0 H LEU B 105 -1.997 9.280 15.338 1.00 0.00 H new ATOM 0 HA LEU B 105 -2.926 9.581 18.011 1.00 0.00 H new ATOM 0 HB2 LEU B 105 -3.183 7.648 16.363 1.00 0.00 H new ATOM 0 HB3 LEU B 105 -1.506 7.254 16.683 1.00 0.00 H new ATOM 0 HG LEU B 105 -3.560 7.502 18.881 1.00 0.00 H new ATOM 0 HD11 LEU B 105 -3.684 4.977 18.753 1.00 0.00 H new ATOM 0 HD12 LEU B 105 -4.239 5.729 17.238 1.00 0.00 H new ATOM 0 HD13 LEU B 105 -2.610 5.019 17.334 1.00 0.00 H new ATOM 0 HD21 LEU B 105 -2.022 6.047 20.154 1.00 0.00 H new ATOM 0 HD22 LEU B 105 -0.891 6.048 18.779 1.00 0.00 H new ATOM 0 HD23 LEU B 105 -1.235 7.562 19.650 1.00 0.00 H new ATOM 964 N ALA B 106 0.283 8.797 17.774 1.00 0.00 N ATOM 965 CA ALA B 106 1.538 8.804 18.510 1.00 0.00 C ATOM 966 C ALA B 106 1.905 10.194 19.035 1.00 0.00 C ATOM 967 O ALA B 106 2.239 10.336 20.209 1.00 0.00 O ATOM 968 CB ALA B 106 2.638 8.252 17.604 1.00 0.00 C ATOM 0 H ALA B 106 0.333 8.307 16.881 1.00 0.00 H new ATOM 0 HA ALA B 106 1.425 8.172 19.391 1.00 0.00 H new ATOM 0 HB1 ALA B 106 3.586 8.251 18.142 1.00 0.00 H new ATOM 0 HB2 ALA B 106 2.388 7.233 17.307 1.00 0.00 H new ATOM 0 HB3 ALA B 106 2.726 8.878 16.716 1.00 0.00 H new ATOM 974 N THR B 107 1.847 11.223 18.184 1.00 0.00 N ATOM 975 CA THR B 107 2.219 12.570 18.598 1.00 0.00 C ATOM 976 C THR B 107 1.259 13.125 19.647 1.00 0.00 C ATOM 977 O THR B 107 1.676 13.417 20.766 1.00 0.00 O ATOM 978 CB THR B 107 2.280 13.494 17.383 1.00 0.00 C ATOM 979 OG1 THR B 107 3.367 13.099 16.575 1.00 0.00 O ATOM 980 CG2 THR B 107 2.484 14.950 17.807 1.00 0.00 C ATOM 0 H THR B 107 1.548 11.145 17.212 1.00 0.00 H new ATOM 0 HA THR B 107 3.206 12.518 19.057 1.00 0.00 H new ATOM 0 HB THR B 107 1.339 13.421 16.838 1.00 0.00 H new ATOM 0 HG1 THR B 107 3.518 13.772 15.879 1.00 0.00 H new ATOM 0 HG21 THR B 107 2.524 15.585 16.922 1.00 0.00 H new ATOM 0 HG22 THR B 107 1.655 15.264 18.442 1.00 0.00 H new ATOM 0 HG23 THR B 107 3.419 15.040 18.360 1.00 0.00 H new ATOM 988 N VAL B 108 -0.021 13.274 19.299 1.00 0.00 N ATOM 989 CA VAL B 108 -0.974 13.954 20.168 1.00 0.00 C ATOM 990 C VAL B 108 -1.258 13.151 21.438 1.00 0.00 C ATOM 991 O VAL B 108 -1.644 13.726 22.455 1.00 0.00 O ATOM 992 CB VAL B 108 -2.268 14.233 19.393 1.00 0.00 C ATOM 993 CG1 VAL B 108 -3.229 15.089 20.216 1.00 0.00 C ATOM 994 CG2 VAL B 108 -1.953 14.997 18.107 1.00 0.00 C ATOM 0 H VAL B 108 -0.417 12.933 18.423 1.00 0.00 H new ATOM 0 HA VAL B 108 -0.535 14.900 20.484 1.00 0.00 H new ATOM 0 HB VAL B 108 -2.729 13.271 19.171 1.00 0.00 H new ATOM 0 HG11 VAL B 108 -4.137 15.271 19.642 1.00 0.00 H new ATOM 0 HG12 VAL B 108 -3.482 14.567 21.139 1.00 0.00 H new ATOM 0 HG13 VAL B 108 -2.755 16.041 20.455 1.00 0.00 H new ATOM 0 HG21 VAL B 108 -2.878 15.191 17.563 1.00 0.00 H new ATOM 0 HG22 VAL B 108 -1.472 15.944 18.355 1.00 0.00 H new ATOM 0 HG23 VAL B 108 -1.284 14.402 17.485 1.00 0.00 H new ATOM 1004 N PHE B 109 -1.072 11.828 21.397 1.00 0.00 N ATOM 1005 CA PHE B 109 -1.347 10.974 22.546 1.00 0.00 C ATOM 1006 C PHE B 109 -0.089 10.781 23.393 1.00 0.00 C ATOM 1007 O PHE B 109 -0.159 10.145 24.442 1.00 0.00 O ATOM 1008 CB PHE B 109 -1.865 9.605 22.096 1.00 0.00 C ATOM 1009 CG PHE B 109 -3.219 9.573 21.405 1.00 0.00 C ATOM 1010 CD1 PHE B 109 -3.788 10.720 20.826 1.00 0.00 C ATOM 1011 CD2 PHE B 109 -3.921 8.360 21.346 1.00 0.00 C ATOM 1012 CE1 PHE B 109 -5.040 10.654 20.206 1.00 0.00 C ATOM 1013 CE2 PHE B 109 -5.170 8.292 20.718 1.00 0.00 C ATOM 1014 CZ PHE B 109 -5.739 9.443 20.158 1.00 0.00 C ATOM 0 H PHE B 109 -0.731 11.328 20.576 1.00 0.00 H new ATOM 0 HA PHE B 109 -2.112 11.467 23.146 1.00 0.00 H new ATOM 0 HB2 PHE B 109 -1.129 9.170 21.420 1.00 0.00 H new ATOM 0 HB3 PHE B 109 -1.916 8.957 22.971 1.00 0.00 H new ATOM 0 HD1 PHE B 109 -3.255 11.659 20.860 1.00 0.00 H new ATOM 0 HD2 PHE B 109 -3.495 7.472 21.788 1.00 0.00 H new ATOM 0 HE1 PHE B 109 -5.469 11.541 19.763 1.00 0.00 H new ATOM 0 HE2 PHE B 109 -5.696 7.350 20.665 1.00 0.00 H new ATOM 0 HZ PHE B 109 -6.712 9.396 19.692 1.00 0.00 H new ATOM 1024 N ASN B 110 1.054 11.319 22.949 1.00 0.00 N ATOM 1025 CA ASN B 110 2.332 11.179 23.635 1.00 0.00 C ATOM 1026 C ASN B 110 2.742 9.707 23.787 1.00 0.00 C ATOM 1027 O ASN B 110 3.491 9.361 24.700 1.00 0.00 O ATOM 1028 CB ASN B 110 2.292 11.915 24.977 1.00 0.00 C ATOM 1029 CG ASN B 110 2.033 13.407 24.814 1.00 0.00 C ATOM 1030 OD1 ASN B 110 0.828 13.776 24.390 1.00 0.00 O flip ATOM 1031 ND2 ASN B 110 2.912 14.226 25.066 1.00 0.00 N flip ATOM 0 H ASN B 110 1.111 11.869 22.092 1.00 0.00 H new ATOM 0 HA ASN B 110 3.105 11.643 23.022 1.00 0.00 H new ATOM 0 HB2 ASN B 110 1.513 11.480 25.604 1.00 0.00 H new ATOM 0 HB3 ASN B 110 3.239 11.768 25.497 1.00 0.00 H new ATOM 0 HD21 ASN B 110 3.826 13.910 25.390 1.00 0.00 H new ATOM 0 HD22 ASN B 110 2.728 15.223 24.952 1.00 0.00 H new ATOM 1038 N LEU B 111 2.253 8.847 22.889 1.00 0.00 N ATOM 1039 CA LEU B 111 2.484 7.408 22.922 1.00 0.00 C ATOM 1040 C LEU B 111 3.022 6.915 21.579 1.00 0.00 C ATOM 1041 O LEU B 111 3.403 7.712 20.725 1.00 0.00 O ATOM 1042 CB LEU B 111 1.183 6.695 23.317 1.00 0.00 C ATOM 1043 CG LEU B 111 0.801 6.967 24.775 1.00 0.00 C ATOM 1044 CD1 LEU B 111 -0.620 6.466 25.022 1.00 0.00 C ATOM 1045 CD2 LEU B 111 1.743 6.240 25.733 1.00 0.00 C ATOM 0 H LEU B 111 1.673 9.143 22.103 1.00 0.00 H new ATOM 0 HA LEU B 111 3.243 7.176 23.669 1.00 0.00 H new ATOM 0 HB2 LEU B 111 0.376 7.025 22.663 1.00 0.00 H new ATOM 0 HB3 LEU B 111 1.297 5.622 23.166 1.00 0.00 H new ATOM 0 HG LEU B 111 0.872 8.040 24.953 1.00 0.00 H new ATOM 0 HD11 LEU B 111 -0.898 6.657 26.059 1.00 0.00 H new ATOM 0 HD12 LEU B 111 -1.310 6.988 24.359 1.00 0.00 H new ATOM 0 HD13 LEU B 111 -0.668 5.395 24.825 1.00 0.00 H new ATOM 0 HD21 LEU B 111 1.449 6.450 26.761 1.00 0.00 H new ATOM 0 HD22 LEU B 111 1.688 5.166 25.552 1.00 0.00 H new ATOM 0 HD23 LEU B 111 2.764 6.584 25.570 1.00 0.00 H new ATOM 1057 N HIS B 112 3.056 5.593 21.393 1.00 0.00 N ATOM 1058 CA HIS B 112 3.535 4.966 20.171 1.00 0.00 C ATOM 1059 C HIS B 112 2.560 3.865 19.743 1.00 0.00 C ATOM 1060 O HIS B 112 1.552 3.637 20.413 1.00 0.00 O ATOM 1061 CB HIS B 112 4.949 4.440 20.411 1.00 0.00 C ATOM 1062 CG HIS B 112 5.628 3.939 19.163 1.00 0.00 C ATOM 1063 ND1 HIS B 112 5.959 2.631 18.885 1.00 0.00 N ATOM 1064 CD2 HIS B 112 6.026 4.707 18.101 1.00 0.00 C ATOM 1065 CE1 HIS B 112 6.544 2.617 17.674 1.00 0.00 C ATOM 1066 NE2 HIS B 112 6.609 3.856 17.158 1.00 0.00 N ATOM 0 H HIS B 112 2.747 4.925 22.099 1.00 0.00 H new ATOM 0 HA HIS B 112 3.581 5.686 19.354 1.00 0.00 H new ATOM 0 HB2 HIS B 112 5.553 5.234 20.849 1.00 0.00 H new ATOM 0 HB3 HIS B 112 4.908 3.632 21.141 1.00 0.00 H new ATOM 0 HD2 HIS B 112 5.910 5.777 18.009 1.00 0.00 H new ATOM 0 HE1 HIS B 112 6.912 1.729 17.182 1.00 0.00 H new ATOM 0 HE2 HIS B 112 7.005 4.123 16.257 1.00 0.00 H new ATOM 1074 N LEU B 113 2.850 3.181 18.631 1.00 0.00 N ATOM 1075 CA LEU B 113 1.986 2.139 18.093 1.00 0.00 C ATOM 1076 C LEU B 113 2.805 0.901 17.732 1.00 0.00 C ATOM 1077 O LEU B 113 3.643 1.007 16.810 1.00 0.00 O ATOM 1078 CB LEU B 113 1.227 2.693 16.880 1.00 0.00 C ATOM 1079 CG LEU B 113 0.136 1.725 16.415 1.00 0.00 C ATOM 1080 CD1 LEU B 113 -1.033 1.733 17.398 1.00 0.00 C ATOM 1081 CD2 LEU B 113 -0.383 2.159 15.048 1.00 0.00 C ATOM 1082 OXT LEU B 113 2.579 -0.141 18.385 1.00 0.00 O ATOM 0 H LEU B 113 3.694 3.339 18.081 1.00 0.00 H new ATOM 0 HA LEU B 113 1.259 1.834 18.846 1.00 0.00 H new ATOM 0 HB2 LEU B 113 0.779 3.653 17.137 1.00 0.00 H new ATOM 0 HB3 LEU B 113 1.926 2.875 16.064 1.00 0.00 H new ATOM 0 HG LEU B 113 0.563 0.724 16.360 1.00 0.00 H new ATOM 0 HD11 LEU B 113 -1.802 1.040 17.055 1.00 0.00 H new ATOM 0 HD12 LEU B 113 -0.682 1.427 18.383 1.00 0.00 H new ATOM 0 HD13 LEU B 113 -1.451 2.738 17.458 1.00 0.00 H new ATOM 0 HD21 LEU B 113 -1.160 1.469 14.718 1.00 0.00 H new ATOM 0 HD22 LEU B 113 -0.797 3.165 15.119 1.00 0.00 H new ATOM 0 HD23 LEU B 113 0.436 2.154 14.329 1.00 0.00 H new