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 Set 1.1: B 77 MET CE :methyl 162:sc= -1.07 (180deg=-1.74) USER MOD Set 1.2: B 97 LYS NZ :NH3+ 146:sc= 1.93 (180deg=0.779) USER MOD Single : B 50 MET CE :methyl 175:sc= 0 (180deg=-0.045) USER MOD Single : B 53 ASN : amide:sc= 1.01 K(o=1,f=-0.42) 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= -0.0573 USER MOD Single : B 70 SER OG : rot 180:sc= 0 USER MOD Single : B 71 HIS : no HD1:sc= -0.61 X(o=-0.61,f=-0.38) USER MOD Single : B 73 LYS NZ :NH3+ -168:sc= 1.3 (180deg=1.01) USER MOD Single : B 74 SER OG : rot 180:sc= 0 USER MOD Single : B 78 SER OG : rot -27:sc= 1.02 USER MOD Single : B 84 GLN : amide:sc= -0.0179 K(o=-0.018,f=-1.7!) USER MOD Single : B 89 SER OG : rot 180:sc= 0 USER MOD Single : B 92 ASN : amide:sc= -0.488 K(o=-0.49,f=-3) USER MOD Single : B 93 LYS NZ :NH3+ 163:sc= -0.0147 (180deg=-0.282) USER MOD Single : B 94 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 102 GLN : amide:sc= -1.76! C(o=-1.8!,f=-2.1!) USER MOD Single : B 103 SER OG : rot 72:sc= 0.0838 USER MOD Single : B 107 THR OG1 : rot 85:sc= 0.576 USER MOD Single : B 110 ASN :FLIP amide:sc= -0.047 F(o=-1.1,f=-0.047) USER MOD Single : B 112 HIS : no HD1:sc= -1.66! C(o=-1.7!,f=-1.8!) USER MOD ----------------------------------------------------------------- ATOM 71 N PRO B 48 -5.704 2.906 11.726 1.00 0.00 N ATOM 72 CA PRO B 48 -5.442 3.793 12.850 1.00 0.00 C ATOM 73 C PRO B 48 -6.490 4.901 12.913 1.00 0.00 C ATOM 74 O PRO B 48 -6.544 5.661 13.879 1.00 0.00 O ATOM 75 CB PRO B 48 -4.033 4.337 12.622 1.00 0.00 C ATOM 76 CG PRO B 48 -3.879 4.297 11.105 1.00 0.00 C ATOM 77 CD PRO B 48 -4.746 3.125 10.661 1.00 0.00 C ATOM 0 HA PRO B 48 -5.503 3.278 13.809 1.00 0.00 H new ATOM 0 HB2 PRO B 48 -3.926 5.350 13.010 1.00 0.00 H new ATOM 0 HB3 PRO B 48 -3.281 3.724 13.118 1.00 0.00 H new ATOM 0 HG2 PRO B 48 -4.210 5.230 10.648 1.00 0.00 H new ATOM 0 HG3 PRO B 48 -2.838 4.152 10.816 1.00 0.00 H new ATOM 0 HD2 PRO B 48 -5.252 3.349 9.722 1.00 0.00 H new ATOM 0 HD3 PRO B 48 -4.141 2.234 10.493 1.00 0.00 H new ATOM 85 N VAL B 49 -7.320 4.982 11.871 1.00 0.00 N ATOM 86 CA VAL B 49 -8.425 5.920 11.775 1.00 0.00 C ATOM 87 C VAL B 49 -9.375 5.747 12.956 1.00 0.00 C ATOM 88 O VAL B 49 -9.691 6.716 13.642 1.00 0.00 O ATOM 89 CB VAL B 49 -9.163 5.685 10.454 1.00 0.00 C ATOM 90 CG1 VAL B 49 -10.311 6.681 10.320 1.00 0.00 C ATOM 91 CG2 VAL B 49 -8.208 5.869 9.275 1.00 0.00 C ATOM 0 H VAL B 49 -7.234 4.379 11.053 1.00 0.00 H new ATOM 0 HA VAL B 49 -8.041 6.940 11.800 1.00 0.00 H new ATOM 0 HB VAL B 49 -9.552 4.667 10.450 1.00 0.00 H new ATOM 0 HG11 VAL B 49 -10.833 6.510 9.379 1.00 0.00 H new ATOM 0 HG12 VAL B 49 -11.006 6.549 11.149 1.00 0.00 H new ATOM 0 HG13 VAL B 49 -9.915 7.697 10.336 1.00 0.00 H new ATOM 0 HG21 VAL B 49 -8.745 5.699 8.342 1.00 0.00 H new ATOM 0 HG22 VAL B 49 -7.809 6.883 9.285 1.00 0.00 H new ATOM 0 HG23 VAL B 49 -7.388 5.156 9.356 1.00 0.00 H new ATOM 101 N MET B 50 -9.835 4.515 13.200 1.00 0.00 N ATOM 102 CA MET B 50 -10.792 4.255 14.264 1.00 0.00 C ATOM 103 C MET B 50 -10.143 4.387 15.643 1.00 0.00 C ATOM 104 O MET B 50 -10.822 4.762 16.595 1.00 0.00 O ATOM 105 CB MET B 50 -11.386 2.858 14.068 1.00 0.00 C ATOM 106 CG MET B 50 -12.486 2.569 15.091 1.00 0.00 C ATOM 107 SD MET B 50 -13.884 3.724 15.074 1.00 0.00 S ATOM 108 CE MET B 50 -14.644 3.282 13.492 1.00 0.00 C ATOM 0 H MET B 50 -9.556 3.688 12.672 1.00 0.00 H new ATOM 0 HA MET B 50 -11.588 4.998 14.216 1.00 0.00 H new ATOM 0 HB2 MET B 50 -11.793 2.772 13.060 1.00 0.00 H new ATOM 0 HB3 MET B 50 -10.598 2.110 14.158 1.00 0.00 H new ATOM 0 HG2 MET B 50 -12.866 1.562 14.917 1.00 0.00 H new ATOM 0 HG3 MET B 50 -12.043 2.575 16.087 1.00 0.00 H new ATOM 0 HE1 MET B 50 -15.572 3.839 13.366 1.00 0.00 H new ATOM 0 HE2 MET B 50 -13.961 3.527 12.679 1.00 0.00 H new ATOM 0 HE3 MET B 50 -14.858 2.213 13.477 1.00 0.00 H new ATOM 118 N ILE B 51 -8.845 4.090 15.774 1.00 0.00 N ATOM 119 CA ILE B 51 -8.171 4.216 17.064 1.00 0.00 C ATOM 120 C ILE B 51 -8.280 5.659 17.535 1.00 0.00 C ATOM 121 O ILE B 51 -8.734 5.936 18.642 1.00 0.00 O ATOM 122 CB ILE B 51 -6.684 3.864 16.949 1.00 0.00 C ATOM 123 CG1 ILE B 51 -6.457 2.510 16.274 1.00 0.00 C ATOM 124 CG2 ILE B 51 -6.057 3.867 18.346 1.00 0.00 C ATOM 125 CD1 ILE B 51 -4.958 2.299 16.058 1.00 0.00 C ATOM 0 H ILE B 51 -8.250 3.765 15.012 1.00 0.00 H new ATOM 0 HA ILE B 51 -8.645 3.531 17.767 1.00 0.00 H new ATOM 0 HB ILE B 51 -6.209 4.617 16.320 1.00 0.00 H new ATOM 0 HG12 ILE B 51 -6.863 1.710 16.892 1.00 0.00 H new ATOM 0 HG13 ILE B 51 -6.982 2.474 15.320 1.00 0.00 H new ATOM 0 HG21 ILE B 51 -4.999 3.617 18.270 1.00 0.00 H new ATOM 0 HG22 ILE B 51 -6.165 4.856 18.791 1.00 0.00 H new ATOM 0 HG23 ILE B 51 -6.560 3.130 18.972 1.00 0.00 H new ATOM 0 HD11 ILE B 51 -4.792 1.335 15.577 1.00 0.00 H new ATOM 0 HD12 ILE B 51 -4.567 3.094 15.423 1.00 0.00 H new ATOM 0 HD13 ILE B 51 -4.446 2.318 17.020 1.00 0.00 H new ATOM 137 N LEU B 52 -7.851 6.576 16.666 1.00 0.00 N ATOM 138 CA LEU B 52 -7.891 8.005 16.898 1.00 0.00 C ATOM 139 C LEU B 52 -9.323 8.426 17.230 1.00 0.00 C ATOM 140 O LEU B 52 -9.554 9.131 18.210 1.00 0.00 O ATOM 141 CB LEU B 52 -7.340 8.668 15.630 1.00 0.00 C ATOM 142 CG LEU B 52 -6.913 10.128 15.811 1.00 0.00 C ATOM 143 CD1 LEU B 52 -6.253 10.599 14.519 1.00 0.00 C ATOM 144 CD2 LEU B 52 -8.091 11.057 16.093 1.00 0.00 C ATOM 0 H LEU B 52 -7.457 6.329 15.758 1.00 0.00 H new ATOM 0 HA LEU B 52 -7.284 8.313 17.749 1.00 0.00 H new ATOM 0 HB2 LEU B 52 -6.484 8.093 15.277 1.00 0.00 H new ATOM 0 HB3 LEU B 52 -8.100 8.619 14.850 1.00 0.00 H new ATOM 0 HG LEU B 52 -6.237 10.167 16.665 1.00 0.00 H new ATOM 0 HD11 LEU B 52 -5.941 11.638 14.627 1.00 0.00 H new ATOM 0 HD12 LEU B 52 -5.382 9.979 14.308 1.00 0.00 H new ATOM 0 HD13 LEU B 52 -6.964 10.517 13.697 1.00 0.00 H new ATOM 0 HD21 LEU B 52 -7.729 12.078 16.212 1.00 0.00 H new ATOM 0 HD22 LEU B 52 -8.794 11.016 15.261 1.00 0.00 H new ATOM 0 HD23 LEU B 52 -8.593 10.741 17.008 1.00 0.00 H new ATOM 156 N ASN B 53 -10.284 7.992 16.408 1.00 0.00 N ATOM 157 CA ASN B 53 -11.691 8.311 16.589 1.00 0.00 C ATOM 158 C ASN B 53 -12.318 7.622 17.809 1.00 0.00 C ATOM 159 O ASN B 53 -13.477 7.889 18.115 1.00 0.00 O ATOM 160 CB ASN B 53 -12.444 7.963 15.305 1.00 0.00 C ATOM 161 CG ASN B 53 -12.263 9.069 14.274 1.00 0.00 C ATOM 162 OD1 ASN B 53 -12.830 10.148 14.412 1.00 0.00 O ATOM 163 ND2 ASN B 53 -11.473 8.811 13.236 1.00 0.00 N ATOM 0 H ASN B 53 -10.099 7.405 15.594 1.00 0.00 H new ATOM 0 HA ASN B 53 -11.770 9.379 16.791 1.00 0.00 H new ATOM 0 HB2 ASN B 53 -12.077 7.018 14.904 1.00 0.00 H new ATOM 0 HB3 ASN B 53 -13.504 7.827 15.521 1.00 0.00 H new ATOM 0 HD21 ASN B 53 -11.322 9.522 12.521 1.00 0.00 H new ATOM 0 HD22 ASN B 53 -11.018 7.902 13.155 1.00 0.00 H new ATOM 170 N GLU B 54 -11.584 6.748 18.506 1.00 0.00 N ATOM 171 CA GLU B 54 -12.055 6.173 19.762 1.00 0.00 C ATOM 172 C GLU B 54 -11.306 6.787 20.941 1.00 0.00 C ATOM 173 O GLU B 54 -11.842 6.847 22.047 1.00 0.00 O ATOM 174 CB GLU B 54 -11.846 4.658 19.785 1.00 0.00 C ATOM 175 CG GLU B 54 -12.888 3.911 18.957 1.00 0.00 C ATOM 176 CD GLU B 54 -12.730 2.403 19.155 1.00 0.00 C ATOM 177 OE1 GLU B 54 -11.902 1.801 18.436 1.00 0.00 O ATOM 178 OE2 GLU B 54 -13.443 1.859 20.028 1.00 0.00 O ATOM 0 H GLU B 54 -10.660 6.425 18.218 1.00 0.00 H new ATOM 0 HA GLU B 54 -13.120 6.391 19.844 1.00 0.00 H new ATOM 0 HB2 GLU B 54 -10.851 4.426 19.405 1.00 0.00 H new ATOM 0 HB3 GLU B 54 -11.884 4.305 20.816 1.00 0.00 H new ATOM 0 HG2 GLU B 54 -13.890 4.222 19.252 1.00 0.00 H new ATOM 0 HG3 GLU B 54 -12.774 4.162 17.902 1.00 0.00 H new ATOM 185 N LEU B 55 -10.070 7.244 20.717 1.00 0.00 N ATOM 186 CA LEU B 55 -9.284 7.869 21.764 1.00 0.00 C ATOM 187 C LEU B 55 -9.747 9.305 21.988 1.00 0.00 C ATOM 188 O LEU B 55 -10.076 9.680 23.112 1.00 0.00 O ATOM 189 CB LEU B 55 -7.805 7.804 21.377 1.00 0.00 C ATOM 190 CG LEU B 55 -6.907 7.829 22.619 1.00 0.00 C ATOM 191 CD1 LEU B 55 -5.620 7.066 22.316 1.00 0.00 C ATOM 192 CD2 LEU B 55 -6.569 9.262 23.025 1.00 0.00 C ATOM 0 H LEU B 55 -9.599 7.188 19.814 1.00 0.00 H new ATOM 0 HA LEU B 55 -9.422 7.337 22.705 1.00 0.00 H new ATOM 0 HB2 LEU B 55 -7.615 6.895 20.806 1.00 0.00 H new ATOM 0 HB3 LEU B 55 -7.558 8.645 20.729 1.00 0.00 H new ATOM 0 HG LEU B 55 -7.440 7.359 23.446 1.00 0.00 H new ATOM 0 HD11 LEU B 55 -4.974 7.078 23.194 1.00 0.00 H new ATOM 0 HD12 LEU B 55 -5.861 6.035 22.057 1.00 0.00 H new ATOM 0 HD13 LEU B 55 -5.105 7.539 21.480 1.00 0.00 H new ATOM 0 HD21 LEU B 55 -5.931 9.249 23.909 1.00 0.00 H new ATOM 0 HD22 LEU B 55 -6.046 9.758 22.207 1.00 0.00 H new ATOM 0 HD23 LEU B 55 -7.488 9.803 23.249 1.00 0.00 H new ATOM 204 N ARG B 56 -9.772 10.102 20.916 1.00 0.00 N ATOM 205 CA ARG B 56 -10.228 11.480 20.985 1.00 0.00 C ATOM 206 C ARG B 56 -10.713 11.952 19.611 1.00 0.00 C ATOM 207 O ARG B 56 -9.941 12.541 18.855 1.00 0.00 O ATOM 208 CB ARG B 56 -9.094 12.368 21.512 1.00 0.00 C ATOM 209 CG ARG B 56 -9.539 13.823 21.704 1.00 0.00 C ATOM 210 CD ARG B 56 -10.756 13.942 22.625 1.00 0.00 C ATOM 211 NE ARG B 56 -10.506 13.332 23.935 1.00 0.00 N ATOM 212 CZ ARG B 56 -11.451 13.106 24.853 1.00 0.00 C ATOM 213 NH1 ARG B 56 -12.719 13.444 24.626 1.00 0.00 N ATOM 214 NH2 ARG B 56 -11.129 12.536 26.012 1.00 0.00 N ATOM 0 H ARG B 56 -9.478 9.806 19.985 1.00 0.00 H new ATOM 0 HA ARG B 56 -11.071 11.550 21.673 1.00 0.00 H new ATOM 0 HB2 ARG B 56 -8.736 11.971 22.462 1.00 0.00 H new ATOM 0 HB3 ARG B 56 -8.256 12.335 20.816 1.00 0.00 H new ATOM 0 HG2 ARG B 56 -8.714 14.401 22.120 1.00 0.00 H new ATOM 0 HG3 ARG B 56 -9.777 14.259 20.734 1.00 0.00 H new ATOM 0 HD2 ARG B 56 -11.012 14.993 22.756 1.00 0.00 H new ATOM 0 HD3 ARG B 56 -11.615 13.461 22.157 1.00 0.00 H new ATOM 0 HE ARG B 56 -9.548 13.063 24.160 1.00 0.00 H new ATOM 0 HH11 ARG B 56 -12.980 13.881 23.742 1.00 0.00 H new ATOM 0 HH12 ARG B 56 -13.429 13.265 25.336 1.00 0.00 H new ATOM 0 HH21 ARG B 56 -10.162 12.272 26.199 1.00 0.00 H new ATOM 0 HH22 ARG B 56 -11.850 12.363 26.713 1.00 0.00 H new ATOM 228 N PRO B 57 -11.986 11.701 19.275 1.00 0.00 N ATOM 229 CA PRO B 57 -12.602 12.179 18.048 1.00 0.00 C ATOM 230 C PRO B 57 -12.833 13.688 18.133 1.00 0.00 C ATOM 231 O PRO B 57 -12.548 14.304 19.160 1.00 0.00 O ATOM 232 CB PRO B 57 -13.920 11.411 17.943 1.00 0.00 C ATOM 233 CG PRO B 57 -14.284 11.144 19.401 1.00 0.00 C ATOM 234 CD PRO B 57 -12.928 10.932 20.068 1.00 0.00 C ATOM 0 HA PRO B 57 -11.979 12.014 17.169 1.00 0.00 H new ATOM 0 HB2 PRO B 57 -14.688 11.996 17.437 1.00 0.00 H new ATOM 0 HB3 PRO B 57 -13.803 10.485 17.381 1.00 0.00 H new ATOM 0 HG2 PRO B 57 -14.822 11.983 19.841 1.00 0.00 H new ATOM 0 HG3 PRO B 57 -14.923 10.267 19.502 1.00 0.00 H new ATOM 0 HD2 PRO B 57 -12.941 11.273 21.103 1.00 0.00 H new ATOM 0 HD3 PRO B 57 -12.658 9.876 20.084 1.00 0.00 H new ATOM 242 N GLY B 58 -13.348 14.290 17.055 1.00 0.00 N ATOM 243 CA GLY B 58 -13.594 15.725 17.016 1.00 0.00 C ATOM 244 C GLY B 58 -12.653 16.427 16.043 1.00 0.00 C ATOM 245 O GLY B 58 -12.067 17.454 16.379 1.00 0.00 O ATOM 0 H GLY B 58 -13.601 13.798 16.198 1.00 0.00 H new ATOM 0 HA2 GLY B 58 -14.627 15.910 16.722 1.00 0.00 H new ATOM 0 HA3 GLY B 58 -13.466 16.144 18.014 1.00 0.00 H new ATOM 249 N LEU B 59 -12.506 15.873 14.837 1.00 0.00 N ATOM 250 CA LEU B 59 -11.577 16.356 13.833 1.00 0.00 C ATOM 251 C LEU B 59 -12.286 16.555 12.499 1.00 0.00 C ATOM 252 O LEU B 59 -13.502 16.400 12.397 1.00 0.00 O ATOM 253 CB LEU B 59 -10.426 15.356 13.699 1.00 0.00 C ATOM 254 CG LEU B 59 -10.872 13.896 13.785 1.00 0.00 C ATOM 255 CD1 LEU B 59 -11.888 13.546 12.703 1.00 0.00 C ATOM 256 CD2 LEU B 59 -9.625 13.045 13.585 1.00 0.00 C ATOM 0 H LEU B 59 -13.043 15.061 14.533 1.00 0.00 H new ATOM 0 HA LEU B 59 -11.177 17.323 14.139 1.00 0.00 H new ATOM 0 HB2 LEU B 59 -9.924 15.518 12.745 1.00 0.00 H new ATOM 0 HB3 LEU B 59 -9.693 15.550 14.482 1.00 0.00 H new ATOM 0 HG LEU B 59 -11.349 13.717 14.749 1.00 0.00 H new ATOM 0 HD11 LEU B 59 -12.178 12.500 12.801 1.00 0.00 H new ATOM 0 HD12 LEU B 59 -12.769 14.178 12.813 1.00 0.00 H new ATOM 0 HD13 LEU B 59 -11.444 13.709 11.721 1.00 0.00 H new ATOM 0 HD21 LEU B 59 -9.892 11.990 13.638 1.00 0.00 H new ATOM 0 HD22 LEU B 59 -9.190 13.261 12.609 1.00 0.00 H new ATOM 0 HD23 LEU B 59 -8.899 13.275 14.365 1.00 0.00 H new ATOM 268 N LYS B 60 -11.503 16.903 11.479 1.00 0.00 N ATOM 269 CA LYS B 60 -11.977 17.018 10.111 1.00 0.00 C ATOM 270 C LYS B 60 -10.922 16.415 9.188 1.00 0.00 C ATOM 271 O LYS B 60 -9.755 16.351 9.561 1.00 0.00 O ATOM 272 CB LYS B 60 -12.210 18.483 9.725 1.00 0.00 C ATOM 273 CG LYS B 60 -13.339 19.192 10.484 1.00 0.00 C ATOM 274 CD LYS B 60 -12.956 19.727 11.869 1.00 0.00 C ATOM 275 CE LYS B 60 -11.722 20.627 11.815 1.00 0.00 C ATOM 276 NZ LYS B 60 -11.479 21.270 13.122 1.00 0.00 N ATOM 0 H LYS B 60 -10.511 17.114 11.586 1.00 0.00 H new ATOM 0 HA LYS B 60 -12.926 16.490 10.018 1.00 0.00 H new ATOM 0 HB2 LYS B 60 -11.284 19.035 9.886 1.00 0.00 H new ATOM 0 HB3 LYS B 60 -12.427 18.530 8.658 1.00 0.00 H new ATOM 0 HG2 LYS B 60 -13.698 20.023 9.877 1.00 0.00 H new ATOM 0 HG3 LYS B 60 -14.172 18.498 10.597 1.00 0.00 H new ATOM 0 HD2 LYS B 60 -13.794 20.286 12.286 1.00 0.00 H new ATOM 0 HD3 LYS B 60 -12.765 18.890 12.541 1.00 0.00 H new ATOM 0 HE2 LYS B 60 -10.851 20.039 11.527 1.00 0.00 H new ATOM 0 HE3 LYS B 60 -11.858 21.391 11.049 1.00 0.00 H new ATOM 0 HZ1 LYS B 60 -10.636 21.876 13.059 1.00 0.00 H new ATOM 0 HZ2 LYS B 60 -12.303 21.849 13.383 1.00 0.00 H new ATOM 0 HZ3 LYS B 60 -11.327 20.539 13.846 1.00 0.00 H new ATOM 290 N TYR B 61 -11.319 15.977 7.993 1.00 0.00 N ATOM 291 CA TYR B 61 -10.399 15.428 7.007 1.00 0.00 C ATOM 292 C TYR B 61 -10.638 16.092 5.659 1.00 0.00 C ATOM 293 O TYR B 61 -11.735 16.576 5.381 1.00 0.00 O ATOM 294 CB TYR B 61 -10.598 13.918 6.870 1.00 0.00 C ATOM 295 CG TYR B 61 -9.937 13.078 7.941 1.00 0.00 C ATOM 296 CD1 TYR B 61 -10.524 12.961 9.209 1.00 0.00 C ATOM 297 CD2 TYR B 61 -8.730 12.414 7.666 1.00 0.00 C ATOM 298 CE1 TYR B 61 -9.913 12.178 10.200 1.00 0.00 C ATOM 299 CE2 TYR B 61 -8.128 11.609 8.644 1.00 0.00 C ATOM 300 CZ TYR B 61 -8.719 11.486 9.916 1.00 0.00 C ATOM 301 OH TYR B 61 -8.137 10.703 10.867 1.00 0.00 O ATOM 0 H TYR B 61 -12.291 15.995 7.685 1.00 0.00 H new ATOM 0 HA TYR B 61 -9.379 15.621 7.338 1.00 0.00 H new ATOM 0 HB2 TYR B 61 -11.667 13.707 6.875 1.00 0.00 H new ATOM 0 HB3 TYR B 61 -10.216 13.605 5.898 1.00 0.00 H new ATOM 0 HD1 TYR B 61 -11.449 13.475 9.423 1.00 0.00 H new ATOM 0 HD2 TYR B 61 -8.264 12.524 6.698 1.00 0.00 H new ATOM 0 HE1 TYR B 61 -10.358 12.106 11.181 1.00 0.00 H new ATOM 0 HE2 TYR B 61 -7.211 11.083 8.421 1.00 0.00 H new ATOM 0 HH TYR B 61 -8.828 10.340 11.460 1.00 0.00 H new ATOM 311 N ASP B 62 -9.598 16.111 4.825 1.00 0.00 N ATOM 312 CA ASP B 62 -9.691 16.638 3.475 1.00 0.00 C ATOM 313 C ASP B 62 -8.902 15.760 2.511 1.00 0.00 C ATOM 314 O ASP B 62 -7.676 15.714 2.575 1.00 0.00 O ATOM 315 CB ASP B 62 -9.198 18.084 3.424 1.00 0.00 C ATOM 316 CG ASP B 62 -10.153 19.029 4.149 1.00 0.00 C ATOM 317 OD1 ASP B 62 -11.179 19.393 3.533 1.00 0.00 O ATOM 318 OD2 ASP B 62 -9.851 19.382 5.312 1.00 0.00 O ATOM 0 H ASP B 62 -8.672 15.761 5.071 1.00 0.00 H new ATOM 0 HA ASP B 62 -10.737 16.630 3.170 1.00 0.00 H new ATOM 0 HB2 ASP B 62 -8.209 18.148 3.877 1.00 0.00 H new ATOM 0 HB3 ASP B 62 -9.094 18.397 2.385 1.00 0.00 H new ATOM 323 N PHE B 63 -9.601 15.062 1.612 1.00 0.00 N ATOM 324 CA PHE B 63 -8.965 14.250 0.588 1.00 0.00 C ATOM 325 C PHE B 63 -8.350 15.145 -0.485 1.00 0.00 C ATOM 326 O PHE B 63 -8.878 16.218 -0.776 1.00 0.00 O ATOM 327 CB PHE B 63 -10.022 13.328 -0.018 1.00 0.00 C ATOM 328 CG PHE B 63 -9.558 12.558 -1.234 1.00 0.00 C ATOM 329 CD1 PHE B 63 -8.855 11.356 -1.083 1.00 0.00 C ATOM 330 CD2 PHE B 63 -9.834 13.054 -2.518 1.00 0.00 C ATOM 331 CE1 PHE B 63 -8.430 10.647 -2.216 1.00 0.00 C ATOM 332 CE2 PHE B 63 -9.408 12.346 -3.649 1.00 0.00 C ATOM 333 CZ PHE B 63 -8.709 11.142 -3.496 1.00 0.00 C ATOM 0 H PHE B 63 -10.620 15.048 1.579 1.00 0.00 H new ATOM 0 HA PHE B 63 -8.164 13.653 1.023 1.00 0.00 H new ATOM 0 HB2 PHE B 63 -10.347 12.619 0.743 1.00 0.00 H new ATOM 0 HB3 PHE B 63 -10.893 13.924 -0.291 1.00 0.00 H new ATOM 0 HD1 PHE B 63 -8.640 10.976 -0.095 1.00 0.00 H new ATOM 0 HD2 PHE B 63 -10.375 13.982 -2.634 1.00 0.00 H new ATOM 0 HE1 PHE B 63 -7.888 9.720 -2.101 1.00 0.00 H new ATOM 0 HE2 PHE B 63 -9.618 12.728 -4.637 1.00 0.00 H new ATOM 0 HZ PHE B 63 -8.384 10.594 -4.368 1.00 0.00 H new ATOM 343 N LEU B 64 -7.232 14.701 -1.068 1.00 0.00 N ATOM 344 CA LEU B 64 -6.526 15.426 -2.111 1.00 0.00 C ATOM 345 C LEU B 64 -6.283 14.513 -3.319 1.00 0.00 C ATOM 346 O LEU B 64 -6.294 13.285 -3.207 1.00 0.00 O ATOM 347 CB LEU B 64 -5.195 15.979 -1.582 1.00 0.00 C ATOM 348 CG LEU B 64 -5.263 17.266 -0.746 1.00 0.00 C ATOM 349 CD1 LEU B 64 -6.162 18.332 -1.371 1.00 0.00 C ATOM 350 CD2 LEU B 64 -5.744 16.995 0.672 1.00 0.00 C ATOM 0 H LEU B 64 -6.792 13.815 -0.820 1.00 0.00 H new ATOM 0 HA LEU B 64 -7.144 16.267 -2.426 1.00 0.00 H new ATOM 0 HB2 LEU B 64 -4.722 15.205 -0.977 1.00 0.00 H new ATOM 0 HB3 LEU B 64 -4.540 16.162 -2.434 1.00 0.00 H new ATOM 0 HG LEU B 64 -4.241 17.644 -0.721 1.00 0.00 H new ATOM 0 HD11 LEU B 64 -6.171 19.218 -0.736 1.00 0.00 H new ATOM 0 HD12 LEU B 64 -5.781 18.596 -2.358 1.00 0.00 H new ATOM 0 HD13 LEU B 64 -7.176 17.943 -1.466 1.00 0.00 H new ATOM 0 HD21 LEU B 64 -5.778 17.931 1.230 1.00 0.00 H new ATOM 0 HD22 LEU B 64 -6.741 16.555 0.640 1.00 0.00 H new ATOM 0 HD23 LEU B 64 -5.058 16.305 1.163 1.00 0.00 H new ATOM 362 N SER B 65 -6.063 15.158 -4.471 1.00 0.00 N ATOM 363 CA SER B 65 -6.028 14.566 -5.804 1.00 0.00 C ATOM 364 C SER B 65 -5.069 13.388 -5.972 1.00 0.00 C ATOM 365 O SER B 65 -4.304 13.040 -5.075 1.00 0.00 O ATOM 366 CB SER B 65 -5.689 15.660 -6.819 1.00 0.00 C ATOM 367 OG SER B 65 -6.607 16.727 -6.701 1.00 0.00 O ATOM 0 H SER B 65 -5.896 16.164 -4.494 1.00 0.00 H new ATOM 0 HA SER B 65 -7.019 14.146 -5.973 1.00 0.00 H new ATOM 0 HB2 SER B 65 -4.674 16.022 -6.652 1.00 0.00 H new ATOM 0 HB3 SER B 65 -5.720 15.253 -7.830 1.00 0.00 H new ATOM 0 HG SER B 65 -6.383 17.424 -7.352 1.00 0.00 H new ATOM 373 N GLU B 66 -5.125 12.771 -7.158 1.00 0.00 N ATOM 374 CA GLU B 66 -4.374 11.570 -7.489 1.00 0.00 C ATOM 375 C GLU B 66 -3.544 11.733 -8.762 1.00 0.00 C ATOM 376 O GLU B 66 -3.642 12.738 -9.463 1.00 0.00 O ATOM 377 CB GLU B 66 -5.341 10.386 -7.610 1.00 0.00 C ATOM 378 CG GLU B 66 -6.655 10.710 -8.331 1.00 0.00 C ATOM 379 CD GLU B 66 -6.451 11.392 -9.683 1.00 0.00 C ATOM 380 OE1 GLU B 66 -6.027 10.691 -10.628 1.00 0.00 O ATOM 381 OE2 GLU B 66 -6.721 12.612 -9.757 1.00 0.00 O ATOM 0 H GLU B 66 -5.708 13.105 -7.925 1.00 0.00 H new ATOM 0 HA GLU B 66 -3.664 11.382 -6.684 1.00 0.00 H new ATOM 0 HB2 GLU B 66 -4.840 9.577 -8.141 1.00 0.00 H new ATOM 0 HB3 GLU B 66 -5.571 10.017 -6.610 1.00 0.00 H new ATOM 0 HG2 GLU B 66 -7.217 9.788 -8.478 1.00 0.00 H new ATOM 0 HG3 GLU B 66 -7.261 11.355 -7.695 1.00 0.00 H new ATOM 388 N SER B 67 -2.719 10.720 -9.050 1.00 0.00 N ATOM 389 CA SER B 67 -1.888 10.659 -10.244 1.00 0.00 C ATOM 390 C SER B 67 -1.434 9.217 -10.480 1.00 0.00 C ATOM 391 O SER B 67 -1.673 8.346 -9.643 1.00 0.00 O ATOM 392 CB SER B 67 -0.673 11.573 -10.053 1.00 0.00 C ATOM 393 OG SER B 67 0.053 11.691 -11.259 1.00 0.00 O ATOM 0 H SER B 67 -2.613 9.907 -8.444 1.00 0.00 H new ATOM 0 HA SER B 67 -2.457 10.993 -11.111 1.00 0.00 H new ATOM 0 HB2 SER B 67 -1.001 12.558 -9.721 1.00 0.00 H new ATOM 0 HB3 SER B 67 -0.028 11.172 -9.271 1.00 0.00 H new ATOM 0 HG SER B 67 0.824 12.279 -11.120 1.00 0.00 H new ATOM 399 N GLY B 68 -0.780 8.962 -11.617 1.00 0.00 N ATOM 400 CA GLY B 68 -0.225 7.659 -11.957 1.00 0.00 C ATOM 401 C GLY B 68 -1.157 6.825 -12.830 1.00 0.00 C ATOM 402 O GLY B 68 -2.309 7.191 -13.064 1.00 0.00 O ATOM 0 H GLY B 68 -0.622 9.669 -12.335 1.00 0.00 H new ATOM 0 HA2 GLY B 68 0.723 7.798 -12.477 1.00 0.00 H new ATOM 0 HA3 GLY B 68 -0.008 7.112 -11.040 1.00 0.00 H new ATOM 406 N GLU B 69 -0.638 5.692 -13.310 1.00 0.00 N ATOM 407 CA GLU B 69 -1.375 4.751 -14.143 1.00 0.00 C ATOM 408 C GLU B 69 -2.084 3.710 -13.275 1.00 0.00 C ATOM 409 O GLU B 69 -1.939 3.714 -12.055 1.00 0.00 O ATOM 410 CB GLU B 69 -0.404 4.061 -15.106 1.00 0.00 C ATOM 411 CG GLU B 69 0.275 5.065 -16.042 1.00 0.00 C ATOM 412 CD GLU B 69 -0.747 5.816 -16.895 1.00 0.00 C ATOM 413 OE1 GLU B 69 -1.444 5.144 -17.688 1.00 0.00 O ATOM 414 OE2 GLU B 69 -0.822 7.056 -16.750 1.00 0.00 O ATOM 0 H GLU B 69 0.322 5.402 -13.125 1.00 0.00 H new ATOM 0 HA GLU B 69 -2.130 5.293 -14.713 1.00 0.00 H new ATOM 0 HB2 GLU B 69 0.354 3.525 -14.536 1.00 0.00 H new ATOM 0 HB3 GLU B 69 -0.942 3.320 -15.696 1.00 0.00 H new ATOM 0 HG2 GLU B 69 0.854 5.778 -15.454 1.00 0.00 H new ATOM 0 HG3 GLU B 69 0.977 4.542 -16.691 1.00 0.00 H new ATOM 421 N SER B 70 -2.856 2.811 -13.894 1.00 0.00 N ATOM 422 CA SER B 70 -3.629 1.789 -13.190 1.00 0.00 C ATOM 423 C SER B 70 -2.764 0.795 -12.411 1.00 0.00 C ATOM 424 O SER B 70 -3.305 -0.089 -11.749 1.00 0.00 O ATOM 425 CB SER B 70 -4.490 1.026 -14.194 1.00 0.00 C ATOM 426 OG SER B 70 -5.343 1.920 -14.876 1.00 0.00 O ATOM 0 H SER B 70 -2.961 2.774 -14.908 1.00 0.00 H new ATOM 0 HA SER B 70 -4.245 2.312 -12.458 1.00 0.00 H new ATOM 0 HB2 SER B 70 -3.854 0.502 -14.907 1.00 0.00 H new ATOM 0 HB3 SER B 70 -5.081 0.269 -13.678 1.00 0.00 H new ATOM 0 HG SER B 70 -5.891 1.423 -15.519 1.00 0.00 H new ATOM 432 N HIS B 71 -1.436 0.924 -12.477 1.00 0.00 N ATOM 433 CA HIS B 71 -0.505 0.018 -11.817 1.00 0.00 C ATOM 434 C HIS B 71 0.499 0.778 -10.949 1.00 0.00 C ATOM 435 O HIS B 71 1.393 0.175 -10.355 1.00 0.00 O ATOM 436 CB HIS B 71 0.207 -0.818 -12.880 1.00 0.00 C ATOM 437 CG HIS B 71 0.926 0.029 -13.896 1.00 0.00 C ATOM 438 ND1 HIS B 71 0.348 0.656 -14.978 1.00 0.00 N ATOM 439 CD2 HIS B 71 2.264 0.314 -13.913 1.00 0.00 C ATOM 440 CE1 HIS B 71 1.322 1.319 -15.626 1.00 0.00 C ATOM 441 NE2 HIS B 71 2.508 1.135 -15.019 1.00 0.00 N ATOM 0 H HIS B 71 -0.976 1.671 -12.998 1.00 0.00 H new ATOM 0 HA HIS B 71 -1.061 -0.640 -11.149 1.00 0.00 H new ATOM 0 HB2 HIS B 71 0.922 -1.483 -12.395 1.00 0.00 H new ATOM 0 HB3 HIS B 71 -0.522 -1.449 -13.389 1.00 0.00 H new ATOM 0 HD2 HIS B 71 2.999 -0.032 -13.201 1.00 0.00 H new ATOM 0 HE1 HIS B 71 1.172 1.917 -16.513 1.00 0.00 H new ATOM 0 HE2 HIS B 71 3.408 1.518 -15.308 1.00 0.00 H new ATOM 449 N ALA B 72 0.352 2.104 -10.874 1.00 0.00 N ATOM 450 CA ALA B 72 1.216 2.974 -10.089 1.00 0.00 C ATOM 451 C ALA B 72 0.400 4.091 -9.436 1.00 0.00 C ATOM 452 O ALA B 72 0.963 5.045 -8.901 1.00 0.00 O ATOM 453 CB ALA B 72 2.302 3.548 -11.000 1.00 0.00 C ATOM 0 H ALA B 72 -0.386 2.606 -11.368 1.00 0.00 H new ATOM 0 HA ALA B 72 1.686 2.401 -9.290 1.00 0.00 H new ATOM 0 HB1 ALA B 72 2.955 4.201 -10.421 1.00 0.00 H new ATOM 0 HB2 ALA B 72 2.888 2.733 -11.425 1.00 0.00 H new ATOM 0 HB3 ALA B 72 1.838 4.119 -11.804 1.00 0.00 H new ATOM 459 N LYS B 73 -0.932 3.967 -9.481 1.00 0.00 N ATOM 460 CA LYS B 73 -1.859 4.981 -9.006 1.00 0.00 C ATOM 461 C LYS B 73 -1.583 5.342 -7.552 1.00 0.00 C ATOM 462 O LYS B 73 -1.231 4.480 -6.748 1.00 0.00 O ATOM 463 CB LYS B 73 -3.291 4.455 -9.163 1.00 0.00 C ATOM 464 CG LYS B 73 -4.320 5.587 -9.138 1.00 0.00 C ATOM 465 CD LYS B 73 -4.287 6.368 -10.452 1.00 0.00 C ATOM 466 CE LYS B 73 -5.225 7.571 -10.377 1.00 0.00 C ATOM 467 NZ LYS B 73 -5.221 8.315 -11.649 1.00 0.00 N ATOM 0 H LYS B 73 -1.397 3.140 -9.857 1.00 0.00 H new ATOM 0 HA LYS B 73 -1.730 5.887 -9.598 1.00 0.00 H new ATOM 0 HB2 LYS B 73 -3.376 3.908 -10.102 1.00 0.00 H new ATOM 0 HB3 LYS B 73 -3.508 3.749 -8.362 1.00 0.00 H new ATOM 0 HG2 LYS B 73 -5.317 5.177 -8.976 1.00 0.00 H new ATOM 0 HG3 LYS B 73 -4.112 6.257 -8.304 1.00 0.00 H new ATOM 0 HD2 LYS B 73 -3.271 6.703 -10.658 1.00 0.00 H new ATOM 0 HD3 LYS B 73 -4.582 5.719 -11.276 1.00 0.00 H new ATOM 0 HE2 LYS B 73 -6.237 7.236 -10.149 1.00 0.00 H new ATOM 0 HE3 LYS B 73 -4.917 8.229 -9.564 1.00 0.00 H new ATOM 0 HZ1 LYS B 73 -5.697 9.230 -11.517 1.00 0.00 H new ATOM 0 HZ2 LYS B 73 -4.240 8.476 -11.954 1.00 0.00 H new ATOM 0 HZ3 LYS B 73 -5.723 7.765 -12.375 1.00 0.00 H new ATOM 481 N SER B 74 -1.746 6.625 -7.223 1.00 0.00 N ATOM 482 CA SER B 74 -1.606 7.116 -5.863 1.00 0.00 C ATOM 483 C SER B 74 -2.656 8.188 -5.596 1.00 0.00 C ATOM 484 O SER B 74 -3.153 8.820 -6.523 1.00 0.00 O ATOM 485 CB SER B 74 -0.203 7.683 -5.652 1.00 0.00 C ATOM 486 OG SER B 74 0.768 6.675 -5.835 1.00 0.00 O ATOM 0 H SER B 74 -1.980 7.351 -7.900 1.00 0.00 H new ATOM 0 HA SER B 74 -1.755 6.292 -5.166 1.00 0.00 H new ATOM 0 HB2 SER B 74 -0.025 8.500 -6.352 1.00 0.00 H new ATOM 0 HB3 SER B 74 -0.119 8.099 -4.648 1.00 0.00 H new ATOM 0 HG SER B 74 1.662 7.053 -5.698 1.00 0.00 H new ATOM 492 N PHE B 75 -2.982 8.383 -4.317 1.00 0.00 N ATOM 493 CA PHE B 75 -3.984 9.320 -3.838 1.00 0.00 C ATOM 494 C PHE B 75 -3.440 9.980 -2.581 1.00 0.00 C ATOM 495 O PHE B 75 -2.421 9.534 -2.055 1.00 0.00 O ATOM 496 CB PHE B 75 -5.277 8.563 -3.525 1.00 0.00 C ATOM 497 CG PHE B 75 -5.784 7.712 -4.668 1.00 0.00 C ATOM 498 CD1 PHE B 75 -5.214 6.454 -4.906 1.00 0.00 C ATOM 499 CD2 PHE B 75 -6.817 8.178 -5.492 1.00 0.00 C ATOM 500 CE1 PHE B 75 -5.659 5.672 -5.980 1.00 0.00 C ATOM 501 CE2 PHE B 75 -7.266 7.397 -6.565 1.00 0.00 C ATOM 502 CZ PHE B 75 -6.678 6.150 -6.814 1.00 0.00 C ATOM 0 H PHE B 75 -2.533 7.868 -3.560 1.00 0.00 H new ATOM 0 HA PHE B 75 -4.202 10.077 -4.591 1.00 0.00 H new ATOM 0 HB2 PHE B 75 -5.111 7.925 -2.657 1.00 0.00 H new ATOM 0 HB3 PHE B 75 -6.049 9.282 -3.250 1.00 0.00 H new ATOM 0 HD1 PHE B 75 -4.430 6.087 -4.260 1.00 0.00 H new ATOM 0 HD2 PHE B 75 -7.268 9.140 -5.300 1.00 0.00 H new ATOM 0 HE1 PHE B 75 -5.218 4.704 -6.164 1.00 0.00 H new ATOM 0 HE2 PHE B 75 -8.064 7.755 -7.199 1.00 0.00 H new ATOM 0 HZ PHE B 75 -7.011 5.555 -7.652 1.00 0.00 H new ATOM 512 N VAL B 76 -4.092 11.031 -2.078 1.00 0.00 N ATOM 513 CA VAL B 76 -3.649 11.579 -0.806 1.00 0.00 C ATOM 514 C VAL B 76 -4.835 12.056 0.016 1.00 0.00 C ATOM 515 O VAL B 76 -5.907 12.344 -0.508 1.00 0.00 O ATOM 516 CB VAL B 76 -2.541 12.626 -1.018 1.00 0.00 C ATOM 517 CG1 VAL B 76 -2.764 13.460 -2.275 1.00 0.00 C ATOM 518 CG2 VAL B 76 -2.350 13.552 0.184 1.00 0.00 C ATOM 0 H VAL B 76 -4.890 11.497 -2.511 1.00 0.00 H new ATOM 0 HA VAL B 76 -3.185 10.795 -0.207 1.00 0.00 H new ATOM 0 HB VAL B 76 -1.627 12.044 -1.141 1.00 0.00 H new ATOM 0 HG11 VAL B 76 -1.956 14.184 -2.380 1.00 0.00 H new ATOM 0 HG12 VAL B 76 -2.781 12.806 -3.147 1.00 0.00 H new ATOM 0 HG13 VAL B 76 -3.715 13.987 -2.198 1.00 0.00 H new ATOM 0 HG21 VAL B 76 -1.555 14.266 -0.030 1.00 0.00 H new ATOM 0 HG22 VAL B 76 -3.278 14.090 0.380 1.00 0.00 H new ATOM 0 HG23 VAL B 76 -2.081 12.961 1.060 1.00 0.00 H new ATOM 528 N MET B 77 -4.622 12.132 1.328 1.00 0.00 N ATOM 529 CA MET B 77 -5.636 12.470 2.300 1.00 0.00 C ATOM 530 C MET B 77 -4.972 13.303 3.388 1.00 0.00 C ATOM 531 O MET B 77 -3.877 12.975 3.841 1.00 0.00 O ATOM 532 CB MET B 77 -6.191 11.149 2.840 1.00 0.00 C ATOM 533 CG MET B 77 -7.312 11.315 3.852 1.00 0.00 C ATOM 534 SD MET B 77 -8.661 12.381 3.298 1.00 0.00 S ATOM 535 CE MET B 77 -10.005 11.633 4.244 1.00 0.00 C ATOM 0 H MET B 77 -3.709 11.953 1.747 1.00 0.00 H new ATOM 0 HA MET B 77 -6.457 13.052 1.882 1.00 0.00 H new ATOM 0 HB2 MET B 77 -6.556 10.552 2.004 1.00 0.00 H new ATOM 0 HB3 MET B 77 -5.379 10.588 3.302 1.00 0.00 H new ATOM 0 HG2 MET B 77 -7.717 10.332 4.093 1.00 0.00 H new ATOM 0 HG3 MET B 77 -6.897 11.723 4.773 1.00 0.00 H new ATOM 0 HE1 MET B 77 -10.845 12.326 4.294 1.00 0.00 H new ATOM 0 HE2 MET B 77 -10.324 10.711 3.757 1.00 0.00 H new ATOM 0 HE3 MET B 77 -9.659 11.409 5.253 1.00 0.00 H new ATOM 545 N SER B 78 -5.633 14.381 3.805 1.00 0.00 N ATOM 546 CA SER B 78 -5.131 15.250 4.855 1.00 0.00 C ATOM 547 C SER B 78 -6.148 15.347 5.985 1.00 0.00 C ATOM 548 O SER B 78 -7.268 14.853 5.858 1.00 0.00 O ATOM 549 CB SER B 78 -4.781 16.621 4.273 1.00 0.00 C ATOM 550 OG SER B 78 -5.945 17.299 3.867 1.00 0.00 O ATOM 0 H SER B 78 -6.532 14.673 3.421 1.00 0.00 H new ATOM 0 HA SER B 78 -4.218 14.829 5.276 1.00 0.00 H new ATOM 0 HB2 SER B 78 -4.250 17.213 5.018 1.00 0.00 H new ATOM 0 HB3 SER B 78 -4.109 16.500 3.423 1.00 0.00 H new ATOM 0 HG SER B 78 -6.639 16.647 3.636 1.00 0.00 H new ATOM 556 N VAL B 79 -5.765 15.984 7.094 1.00 0.00 N ATOM 557 CA VAL B 79 -6.630 16.082 8.260 1.00 0.00 C ATOM 558 C VAL B 79 -6.408 17.406 8.977 1.00 0.00 C ATOM 559 O VAL B 79 -5.431 18.108 8.719 1.00 0.00 O ATOM 560 CB VAL B 79 -6.328 14.949 9.251 1.00 0.00 C ATOM 561 CG1 VAL B 79 -7.547 14.567 10.088 1.00 0.00 C ATOM 562 CG2 VAL B 79 -5.700 13.707 8.624 1.00 0.00 C ATOM 0 H VAL B 79 -4.859 16.439 7.204 1.00 0.00 H new ATOM 0 HA VAL B 79 -7.661 16.011 7.913 1.00 0.00 H new ATOM 0 HB VAL B 79 -5.570 15.372 9.911 1.00 0.00 H new ATOM 0 HG11 VAL B 79 -7.280 13.762 10.773 1.00 0.00 H new ATOM 0 HG12 VAL B 79 -7.882 15.433 10.659 1.00 0.00 H new ATOM 0 HG13 VAL B 79 -8.350 14.233 9.430 1.00 0.00 H new ATOM 0 HG21 VAL B 79 -5.522 12.960 9.397 1.00 0.00 H new ATOM 0 HG22 VAL B 79 -6.375 13.298 7.873 1.00 0.00 H new ATOM 0 HG23 VAL B 79 -4.754 13.976 8.154 1.00 0.00 H new ATOM 572 N VAL B 80 -7.326 17.739 9.885 1.00 0.00 N ATOM 573 CA VAL B 80 -7.205 18.857 10.802 1.00 0.00 C ATOM 574 C VAL B 80 -7.683 18.379 12.166 1.00 0.00 C ATOM 575 O VAL B 80 -8.874 18.137 12.363 1.00 0.00 O ATOM 576 CB VAL B 80 -8.007 20.067 10.323 1.00 0.00 C ATOM 577 CG1 VAL B 80 -7.910 21.193 11.355 1.00 0.00 C ATOM 578 CG2 VAL B 80 -7.463 20.590 8.994 1.00 0.00 C ATOM 0 H VAL B 80 -8.196 17.220 10.001 1.00 0.00 H new ATOM 0 HA VAL B 80 -6.168 19.187 10.857 1.00 0.00 H new ATOM 0 HB VAL B 80 -9.043 19.753 10.193 1.00 0.00 H new ATOM 0 HG11 VAL B 80 -8.483 22.053 11.010 1.00 0.00 H new ATOM 0 HG12 VAL B 80 -8.311 20.849 12.308 1.00 0.00 H new ATOM 0 HG13 VAL B 80 -6.866 21.480 11.483 1.00 0.00 H new ATOM 0 HG21 VAL B 80 -8.050 21.451 8.674 1.00 0.00 H new ATOM 0 HG22 VAL B 80 -6.422 20.887 9.119 1.00 0.00 H new ATOM 0 HG23 VAL B 80 -7.529 19.806 8.240 1.00 0.00 H new ATOM 588 N VAL B 81 -6.744 18.243 13.104 1.00 0.00 N ATOM 589 CA VAL B 81 -7.023 17.693 14.425 1.00 0.00 C ATOM 590 C VAL B 81 -6.472 18.625 15.498 1.00 0.00 C ATOM 591 O VAL B 81 -5.302 18.992 15.450 1.00 0.00 O ATOM 592 CB VAL B 81 -6.381 16.306 14.554 1.00 0.00 C ATOM 593 CG1 VAL B 81 -6.838 15.640 15.853 1.00 0.00 C ATOM 594 CG2 VAL B 81 -6.762 15.410 13.377 1.00 0.00 C ATOM 0 H VAL B 81 -5.770 18.512 12.966 1.00 0.00 H new ATOM 0 HA VAL B 81 -8.101 17.599 14.556 1.00 0.00 H new ATOM 0 HB VAL B 81 -5.299 16.438 14.560 1.00 0.00 H new ATOM 0 HG11 VAL B 81 -6.378 14.655 15.938 1.00 0.00 H new ATOM 0 HG12 VAL B 81 -6.539 16.255 16.702 1.00 0.00 H new ATOM 0 HG13 VAL B 81 -7.923 15.535 15.846 1.00 0.00 H new ATOM 0 HG21 VAL B 81 -6.292 14.434 13.496 1.00 0.00 H new ATOM 0 HG22 VAL B 81 -7.845 15.290 13.346 1.00 0.00 H new ATOM 0 HG23 VAL B 81 -6.421 15.866 12.447 1.00 0.00 H new ATOM 604 N ASP B 82 -7.315 19.005 16.466 1.00 0.00 N ATOM 605 CA ASP B 82 -6.954 19.912 17.552 1.00 0.00 C ATOM 606 C ASP B 82 -6.442 21.270 17.047 1.00 0.00 C ATOM 607 O ASP B 82 -5.939 22.077 17.828 1.00 0.00 O ATOM 608 CB ASP B 82 -5.960 19.213 18.484 1.00 0.00 C ATOM 609 CG ASP B 82 -5.720 20.001 19.771 1.00 0.00 C ATOM 610 OD1 ASP B 82 -6.721 20.303 20.458 1.00 0.00 O ATOM 611 OD2 ASP B 82 -4.538 20.295 20.056 1.00 0.00 O ATOM 0 H ASP B 82 -8.282 18.683 16.513 1.00 0.00 H new ATOM 0 HA ASP B 82 -7.854 20.149 18.120 1.00 0.00 H new ATOM 0 HB2 ASP B 82 -6.335 18.220 18.733 1.00 0.00 H new ATOM 0 HB3 ASP B 82 -5.013 19.075 17.963 1.00 0.00 H new ATOM 616 N GLY B 83 -6.566 21.527 15.740 1.00 0.00 N ATOM 617 CA GLY B 83 -6.116 22.756 15.105 1.00 0.00 C ATOM 618 C GLY B 83 -4.854 22.534 14.278 1.00 0.00 C ATOM 619 O GLY B 83 -4.477 23.396 13.486 1.00 0.00 O ATOM 0 H GLY B 83 -6.991 20.869 15.087 1.00 0.00 H new ATOM 0 HA2 GLY B 83 -6.907 23.145 14.464 1.00 0.00 H new ATOM 0 HA3 GLY B 83 -5.923 23.510 15.868 1.00 0.00 H new ATOM 623 N GLN B 84 -4.201 21.383 14.458 1.00 0.00 N ATOM 624 CA GLN B 84 -3.031 21.017 13.684 1.00 0.00 C ATOM 625 C GLN B 84 -3.470 20.519 12.309 1.00 0.00 C ATOM 626 O GLN B 84 -4.664 20.373 12.053 1.00 0.00 O ATOM 627 CB GLN B 84 -2.255 19.925 14.424 1.00 0.00 C ATOM 628 CG GLN B 84 -1.744 20.452 15.763 1.00 0.00 C ATOM 629 CD GLN B 84 -0.916 19.412 16.506 1.00 0.00 C ATOM 630 OE1 GLN B 84 0.020 18.843 15.955 1.00 0.00 O ATOM 631 NE2 GLN B 84 -1.254 19.155 17.767 1.00 0.00 N ATOM 0 H GLN B 84 -4.476 20.683 15.148 1.00 0.00 H new ATOM 0 HA GLN B 84 -2.384 21.884 13.555 1.00 0.00 H new ATOM 0 HB2 GLN B 84 -2.898 19.060 14.587 1.00 0.00 H new ATOM 0 HB3 GLN B 84 -1.417 19.588 13.814 1.00 0.00 H new ATOM 0 HG2 GLN B 84 -1.140 21.344 15.595 1.00 0.00 H new ATOM 0 HG3 GLN B 84 -2.590 20.752 16.382 1.00 0.00 H new ATOM 0 HE21 GLN B 84 -2.039 19.647 18.195 1.00 0.00 H new ATOM 0 HE22 GLN B 84 -0.729 18.466 18.306 1.00 0.00 H new ATOM 640 N PHE B 85 -2.510 20.256 11.420 1.00 0.00 N ATOM 641 CA PHE B 85 -2.792 19.744 10.089 1.00 0.00 C ATOM 642 C PHE B 85 -1.850 18.587 9.776 1.00 0.00 C ATOM 643 O PHE B 85 -0.695 18.587 10.207 1.00 0.00 O ATOM 644 CB PHE B 85 -2.635 20.869 9.065 1.00 0.00 C ATOM 645 CG PHE B 85 -2.709 20.400 7.627 1.00 0.00 C ATOM 646 CD1 PHE B 85 -3.950 20.254 6.994 1.00 0.00 C ATOM 647 CD2 PHE B 85 -1.530 20.108 6.925 1.00 0.00 C ATOM 648 CE1 PHE B 85 -4.014 19.813 5.665 1.00 0.00 C ATOM 649 CE2 PHE B 85 -1.592 19.672 5.594 1.00 0.00 C ATOM 650 CZ PHE B 85 -2.835 19.524 4.965 1.00 0.00 C ATOM 0 H PHE B 85 -1.517 20.394 11.608 1.00 0.00 H new ATOM 0 HA PHE B 85 -3.817 19.375 10.043 1.00 0.00 H new ATOM 0 HB2 PHE B 85 -3.412 21.614 9.235 1.00 0.00 H new ATOM 0 HB3 PHE B 85 -1.678 21.365 9.227 1.00 0.00 H new ATOM 0 HD1 PHE B 85 -4.859 20.482 7.531 1.00 0.00 H new ATOM 0 HD2 PHE B 85 -0.572 20.219 7.411 1.00 0.00 H new ATOM 0 HE1 PHE B 85 -4.972 19.696 5.180 1.00 0.00 H new ATOM 0 HE2 PHE B 85 -0.683 19.451 5.054 1.00 0.00 H new ATOM 0 HZ PHE B 85 -2.885 19.187 3.940 1.00 0.00 H new ATOM 660 N PHE B 86 -2.347 17.603 9.025 1.00 0.00 N ATOM 661 CA PHE B 86 -1.581 16.417 8.676 1.00 0.00 C ATOM 662 C PHE B 86 -1.870 15.986 7.244 1.00 0.00 C ATOM 663 O PHE B 86 -2.856 16.414 6.652 1.00 0.00 O ATOM 664 CB PHE B 86 -1.933 15.299 9.656 1.00 0.00 C ATOM 665 CG PHE B 86 -1.614 15.667 11.084 1.00 0.00 C ATOM 666 CD1 PHE B 86 -2.568 16.317 11.884 1.00 0.00 C ATOM 667 CD2 PHE B 86 -0.353 15.360 11.607 1.00 0.00 C ATOM 668 CE1 PHE B 86 -2.249 16.679 13.200 1.00 0.00 C ATOM 669 CE2 PHE B 86 -0.039 15.714 12.924 1.00 0.00 C ATOM 670 CZ PHE B 86 -0.986 16.370 13.724 1.00 0.00 C ATOM 0 H PHE B 86 -3.293 17.611 8.644 1.00 0.00 H new ATOM 0 HA PHE B 86 -0.516 16.641 8.742 1.00 0.00 H new ATOM 0 HB2 PHE B 86 -2.994 15.066 9.572 1.00 0.00 H new ATOM 0 HB3 PHE B 86 -1.386 14.396 9.385 1.00 0.00 H new ATOM 0 HD1 PHE B 86 -3.547 16.538 11.485 1.00 0.00 H new ATOM 0 HD2 PHE B 86 0.377 14.851 10.995 1.00 0.00 H new ATOM 0 HE1 PHE B 86 -2.976 17.195 13.810 1.00 0.00 H new ATOM 0 HE2 PHE B 86 0.936 15.481 13.326 1.00 0.00 H new ATOM 0 HZ PHE B 86 -0.743 16.637 14.742 1.00 0.00 H new ATOM 680 N GLU B 87 -1.007 15.132 6.690 1.00 0.00 N ATOM 681 CA GLU B 87 -1.144 14.633 5.329 1.00 0.00 C ATOM 682 C GLU B 87 -0.627 13.196 5.252 1.00 0.00 C ATOM 683 O GLU B 87 0.103 12.747 6.134 1.00 0.00 O ATOM 684 CB GLU B 87 -0.372 15.568 4.390 1.00 0.00 C ATOM 685 CG GLU B 87 -0.652 15.265 2.917 1.00 0.00 C ATOM 686 CD GLU B 87 0.025 16.295 2.015 1.00 0.00 C ATOM 687 OE1 GLU B 87 1.209 16.076 1.674 1.00 0.00 O ATOM 688 OE2 GLU B 87 -0.645 17.294 1.673 1.00 0.00 O ATOM 0 H GLU B 87 -0.190 14.768 7.180 1.00 0.00 H new ATOM 0 HA GLU B 87 -2.191 14.619 5.025 1.00 0.00 H new ATOM 0 HB2 GLU B 87 -0.643 16.602 4.605 1.00 0.00 H new ATOM 0 HB3 GLU B 87 0.697 15.473 4.582 1.00 0.00 H new ATOM 0 HG2 GLU B 87 -0.291 14.266 2.671 1.00 0.00 H new ATOM 0 HG3 GLU B 87 -1.727 15.269 2.738 1.00 0.00 H new ATOM 695 N GLY B 88 -1.004 12.471 4.197 1.00 0.00 N ATOM 696 CA GLY B 88 -0.606 11.086 4.010 1.00 0.00 C ATOM 697 C GLY B 88 -1.072 10.566 2.657 1.00 0.00 C ATOM 698 O GLY B 88 -2.260 10.315 2.473 1.00 0.00 O ATOM 0 H GLY B 88 -1.595 12.834 3.450 1.00 0.00 H new ATOM 0 HA2 GLY B 88 0.478 11.002 4.083 1.00 0.00 H new ATOM 0 HA3 GLY B 88 -1.028 10.471 4.805 1.00 0.00 H new ATOM 702 N SER B 89 -0.149 10.401 1.706 1.00 0.00 N ATOM 703 CA SER B 89 -0.475 9.810 0.416 1.00 0.00 C ATOM 704 C SER B 89 -0.461 8.285 0.516 1.00 0.00 C ATOM 705 O SER B 89 0.067 7.726 1.477 1.00 0.00 O ATOM 706 CB SER B 89 0.509 10.298 -0.648 1.00 0.00 C ATOM 707 OG SER B 89 1.830 9.944 -0.292 1.00 0.00 O ATOM 0 H SER B 89 0.829 10.670 1.810 1.00 0.00 H new ATOM 0 HA SER B 89 -1.478 10.122 0.124 1.00 0.00 H new ATOM 0 HB2 SER B 89 0.256 9.862 -1.614 1.00 0.00 H new ATOM 0 HB3 SER B 89 0.432 11.380 -0.756 1.00 0.00 H new ATOM 0 HG SER B 89 2.451 10.260 -0.981 1.00 0.00 H new ATOM 713 N GLY B 90 -1.040 7.606 -0.478 1.00 0.00 N ATOM 714 CA GLY B 90 -1.114 6.154 -0.489 1.00 0.00 C ATOM 715 C GLY B 90 -1.559 5.618 -1.847 1.00 0.00 C ATOM 716 O GLY B 90 -1.928 6.388 -2.729 1.00 0.00 O ATOM 0 H GLY B 90 -1.467 8.050 -1.291 1.00 0.00 H new ATOM 0 HA2 GLY B 90 -0.138 5.739 -0.237 1.00 0.00 H new ATOM 0 HA3 GLY B 90 -1.811 5.820 0.279 1.00 0.00 H new ATOM 720 N ARG B 91 -1.523 4.291 -2.015 1.00 0.00 N ATOM 721 CA ARG B 91 -1.926 3.639 -3.258 1.00 0.00 C ATOM 722 C ARG B 91 -3.448 3.584 -3.396 1.00 0.00 C ATOM 723 O ARG B 91 -3.953 3.289 -4.477 1.00 0.00 O ATOM 724 CB ARG B 91 -1.368 2.215 -3.298 1.00 0.00 C ATOM 725 CG ARG B 91 0.095 2.167 -3.750 1.00 0.00 C ATOM 726 CD ARG B 91 1.034 2.883 -2.779 1.00 0.00 C ATOM 727 NE ARG B 91 2.438 2.695 -3.164 1.00 0.00 N ATOM 728 CZ ARG B 91 3.084 3.429 -4.075 1.00 0.00 C ATOM 729 NH1 ARG B 91 2.469 4.418 -4.719 1.00 0.00 N ATOM 730 NH2 ARG B 91 4.360 3.173 -4.347 1.00 0.00 N ATOM 0 H ARG B 91 -1.213 3.643 -1.291 1.00 0.00 H new ATOM 0 HA ARG B 91 -1.527 4.225 -4.086 1.00 0.00 H new ATOM 0 HB2 ARG B 91 -1.453 1.768 -2.308 1.00 0.00 H new ATOM 0 HB3 ARG B 91 -1.973 1.611 -3.974 1.00 0.00 H new ATOM 0 HG2 ARG B 91 0.406 1.127 -3.851 1.00 0.00 H new ATOM 0 HG3 ARG B 91 0.182 2.623 -4.736 1.00 0.00 H new ATOM 0 HD2 ARG B 91 0.799 3.947 -2.759 1.00 0.00 H new ATOM 0 HD3 ARG B 91 0.877 2.503 -1.770 1.00 0.00 H new ATOM 0 HE ARG B 91 2.959 1.949 -2.702 1.00 0.00 H new ATOM 0 HH11 ARG B 91 1.490 4.625 -4.520 1.00 0.00 H new ATOM 0 HH12 ARG B 91 2.976 4.969 -5.411 1.00 0.00 H new ATOM 0 HH21 ARG B 91 4.844 2.418 -3.861 1.00 0.00 H new ATOM 0 HH22 ARG B 91 4.855 3.732 -5.042 1.00 0.00 H new ATOM 744 N ASN B 92 -4.175 3.863 -2.313 1.00 0.00 N ATOM 745 CA ASN B 92 -5.628 3.879 -2.299 1.00 0.00 C ATOM 746 C ASN B 92 -6.122 4.872 -1.246 1.00 0.00 C ATOM 747 O ASN B 92 -5.345 5.342 -0.416 1.00 0.00 O ATOM 748 CB ASN B 92 -6.165 2.464 -2.047 1.00 0.00 C ATOM 749 CG ASN B 92 -5.601 1.826 -0.785 1.00 0.00 C ATOM 750 OD1 ASN B 92 -4.400 1.602 -0.672 1.00 0.00 O ATOM 751 ND2 ASN B 92 -6.468 1.527 0.180 1.00 0.00 N ATOM 0 H ASN B 92 -3.758 4.087 -1.409 1.00 0.00 H new ATOM 0 HA ASN B 92 -6.004 4.206 -3.269 1.00 0.00 H new ATOM 0 HB2 ASN B 92 -7.252 2.502 -1.973 1.00 0.00 H new ATOM 0 HB3 ASN B 92 -5.926 1.833 -2.903 1.00 0.00 H new ATOM 0 HD21 ASN B 92 -6.140 1.098 1.046 1.00 0.00 H new ATOM 0 HD22 ASN B 92 -7.460 1.727 0.054 1.00 0.00 H new ATOM 758 N LYS B 93 -7.419 5.190 -1.283 1.00 0.00 N ATOM 759 CA LYS B 93 -8.019 6.211 -0.432 1.00 0.00 C ATOM 760 C LYS B 93 -7.915 5.872 1.053 1.00 0.00 C ATOM 761 O LYS B 93 -7.570 6.735 1.860 1.00 0.00 O ATOM 762 CB LYS B 93 -9.488 6.388 -0.827 1.00 0.00 C ATOM 763 CG LYS B 93 -9.618 6.725 -2.314 1.00 0.00 C ATOM 764 CD LYS B 93 -11.087 6.943 -2.679 1.00 0.00 C ATOM 765 CE LYS B 93 -11.241 7.091 -4.192 1.00 0.00 C ATOM 766 NZ LYS B 93 -10.965 5.819 -4.888 1.00 0.00 N ATOM 0 H LYS B 93 -8.084 4.740 -1.911 1.00 0.00 H new ATOM 0 HA LYS B 93 -7.467 7.139 -0.583 1.00 0.00 H new ATOM 0 HB2 LYS B 93 -10.040 5.474 -0.608 1.00 0.00 H new ATOM 0 HB3 LYS B 93 -9.936 7.182 -0.230 1.00 0.00 H new ATOM 0 HG2 LYS B 93 -9.042 7.621 -2.543 1.00 0.00 H new ATOM 0 HG3 LYS B 93 -9.202 5.917 -2.915 1.00 0.00 H new ATOM 0 HD2 LYS B 93 -11.685 6.103 -2.326 1.00 0.00 H new ATOM 0 HD3 LYS B 93 -11.464 7.835 -2.179 1.00 0.00 H new ATOM 0 HE2 LYS B 93 -12.252 7.423 -4.426 1.00 0.00 H new ATOM 0 HE3 LYS B 93 -10.561 7.861 -4.555 1.00 0.00 H new ATOM 0 HZ1 LYS B 93 -11.347 5.862 -5.854 1.00 0.00 H new ATOM 0 HZ2 LYS B 93 -9.938 5.661 -4.928 1.00 0.00 H new ATOM 0 HZ3 LYS B 93 -11.416 5.036 -4.372 1.00 0.00 H new ATOM 780 N LYS B 94 -8.208 4.620 1.424 1.00 0.00 N ATOM 781 CA LYS B 94 -8.173 4.197 2.820 1.00 0.00 C ATOM 782 C LYS B 94 -6.752 4.237 3.372 1.00 0.00 C ATOM 783 O LYS B 94 -6.555 4.545 4.545 1.00 0.00 O ATOM 784 CB LYS B 94 -8.725 2.775 2.946 1.00 0.00 C ATOM 785 CG LYS B 94 -10.204 2.701 2.556 1.00 0.00 C ATOM 786 CD LYS B 94 -10.686 1.248 2.570 1.00 0.00 C ATOM 787 CE LYS B 94 -10.606 0.655 3.977 1.00 0.00 C ATOM 788 NZ LYS B 94 -10.916 -0.784 3.968 1.00 0.00 N ATOM 0 H LYS B 94 -8.472 3.883 0.770 1.00 0.00 H new ATOM 0 HA LYS B 94 -8.789 4.887 3.397 1.00 0.00 H new ATOM 0 HB2 LYS B 94 -8.148 2.104 2.310 1.00 0.00 H new ATOM 0 HB3 LYS B 94 -8.602 2.427 3.972 1.00 0.00 H new ATOM 0 HG2 LYS B 94 -10.800 3.295 3.249 1.00 0.00 H new ATOM 0 HG3 LYS B 94 -10.347 3.129 1.564 1.00 0.00 H new ATOM 0 HD2 LYS B 94 -11.713 1.199 2.209 1.00 0.00 H new ATOM 0 HD3 LYS B 94 -10.079 0.654 1.887 1.00 0.00 H new ATOM 0 HE2 LYS B 94 -9.607 0.812 4.384 1.00 0.00 H new ATOM 0 HE3 LYS B 94 -11.303 1.175 4.634 1.00 0.00 H new ATOM 0 HZ1 LYS B 94 -10.854 -1.159 4.936 1.00 0.00 H new ATOM 0 HZ2 LYS B 94 -11.878 -0.930 3.602 1.00 0.00 H new ATOM 0 HZ3 LYS B 94 -10.235 -1.282 3.360 1.00 0.00 H new ATOM 802 N LEU B 95 -5.760 3.927 2.531 1.00 0.00 N ATOM 803 CA LEU B 95 -4.368 3.892 2.951 1.00 0.00 C ATOM 804 C LEU B 95 -3.857 5.312 3.185 1.00 0.00 C ATOM 805 O LEU B 95 -3.094 5.551 4.118 1.00 0.00 O ATOM 806 CB LEU B 95 -3.573 3.140 1.876 1.00 0.00 C ATOM 807 CG LEU B 95 -2.149 2.723 2.264 1.00 0.00 C ATOM 808 CD1 LEU B 95 -1.129 3.825 1.995 1.00 0.00 C ATOM 809 CD2 LEU B 95 -2.056 2.260 3.716 1.00 0.00 C ATOM 0 H LEU B 95 -5.904 3.696 1.548 1.00 0.00 H new ATOM 0 HA LEU B 95 -4.250 3.367 3.899 1.00 0.00 H new ATOM 0 HB2 LEU B 95 -4.130 2.245 1.599 1.00 0.00 H new ATOM 0 HB3 LEU B 95 -3.517 3.768 0.987 1.00 0.00 H new ATOM 0 HG LEU B 95 -1.905 1.875 1.624 1.00 0.00 H new ATOM 0 HD11 LEU B 95 -0.137 3.481 2.286 1.00 0.00 H new ATOM 0 HD12 LEU B 95 -1.131 4.071 0.933 1.00 0.00 H new ATOM 0 HD13 LEU B 95 -1.390 4.711 2.573 1.00 0.00 H new ATOM 0 HD21 LEU B 95 -1.028 1.976 3.942 1.00 0.00 H new ATOM 0 HD22 LEU B 95 -2.362 3.071 4.377 1.00 0.00 H new ATOM 0 HD23 LEU B 95 -2.711 1.402 3.867 1.00 0.00 H new ATOM 821 N ALA B 96 -4.279 6.256 2.337 1.00 0.00 N ATOM 822 CA ALA B 96 -3.957 7.662 2.529 1.00 0.00 C ATOM 823 C ALA B 96 -4.449 8.136 3.896 1.00 0.00 C ATOM 824 O ALA B 96 -3.691 8.745 4.651 1.00 0.00 O ATOM 825 CB ALA B 96 -4.589 8.495 1.412 1.00 0.00 C ATOM 0 H ALA B 96 -4.846 6.064 1.511 1.00 0.00 H new ATOM 0 HA ALA B 96 -2.875 7.788 2.492 1.00 0.00 H new ATOM 0 HB1 ALA B 96 -4.345 9.547 1.560 1.00 0.00 H new ATOM 0 HB2 ALA B 96 -4.201 8.165 0.448 1.00 0.00 H new ATOM 0 HB3 ALA B 96 -5.671 8.367 1.431 1.00 0.00 H new ATOM 831 N LYS B 97 -5.718 7.860 4.225 1.00 0.00 N ATOM 832 CA LYS B 97 -6.285 8.248 5.511 1.00 0.00 C ATOM 833 C LYS B 97 -5.572 7.532 6.651 1.00 0.00 C ATOM 834 O LYS B 97 -5.359 8.134 7.697 1.00 0.00 O ATOM 835 CB LYS B 97 -7.780 7.932 5.535 1.00 0.00 C ATOM 836 CG LYS B 97 -8.480 8.697 6.662 1.00 0.00 C ATOM 837 CD LYS B 97 -9.901 8.162 6.834 1.00 0.00 C ATOM 838 CE LYS B 97 -10.635 8.891 7.962 1.00 0.00 C ATOM 839 NZ LYS B 97 -11.086 10.231 7.546 1.00 0.00 N ATOM 0 H LYS B 97 -6.368 7.368 3.612 1.00 0.00 H new ATOM 0 HA LYS B 97 -6.147 9.321 5.645 1.00 0.00 H new ATOM 0 HB2 LYS B 97 -8.228 8.197 4.577 1.00 0.00 H new ATOM 0 HB3 LYS B 97 -7.928 6.861 5.670 1.00 0.00 H new ATOM 0 HG2 LYS B 97 -7.923 8.586 7.592 1.00 0.00 H new ATOM 0 HG3 LYS B 97 -8.506 9.762 6.432 1.00 0.00 H new ATOM 0 HD2 LYS B 97 -10.452 8.281 5.901 1.00 0.00 H new ATOM 0 HD3 LYS B 97 -9.867 7.094 7.050 1.00 0.00 H new ATOM 0 HE2 LYS B 97 -11.495 8.300 8.278 1.00 0.00 H new ATOM 0 HE3 LYS B 97 -9.976 8.981 8.826 1.00 0.00 H new ATOM 0 HZ1 LYS B 97 -11.988 10.455 8.014 1.00 0.00 H new ATOM 0 HZ2 LYS B 97 -10.372 10.937 7.816 1.00 0.00 H new ATOM 0 HZ3 LYS B 97 -11.218 10.248 6.514 1.00 0.00 H new ATOM 853 N ALA B 98 -5.200 6.263 6.470 1.00 0.00 N ATOM 854 CA ALA B 98 -4.517 5.519 7.516 1.00 0.00 C ATOM 855 C ALA B 98 -3.160 6.150 7.815 1.00 0.00 C ATOM 856 O ALA B 98 -2.725 6.175 8.965 1.00 0.00 O ATOM 857 CB ALA B 98 -4.352 4.066 7.071 1.00 0.00 C ATOM 0 H ALA B 98 -5.362 5.736 5.612 1.00 0.00 H new ATOM 0 HA ALA B 98 -5.109 5.548 8.431 1.00 0.00 H new ATOM 0 HB1 ALA B 98 -3.840 3.502 7.851 1.00 0.00 H new ATOM 0 HB2 ALA B 98 -5.333 3.627 6.891 1.00 0.00 H new ATOM 0 HB3 ALA B 98 -3.765 4.031 6.154 1.00 0.00 H new ATOM 863 N ARG B 99 -2.486 6.661 6.782 1.00 0.00 N ATOM 864 CA ARG B 99 -1.190 7.300 6.929 1.00 0.00 C ATOM 865 C ARG B 99 -1.329 8.643 7.646 1.00 0.00 C ATOM 866 O ARG B 99 -0.658 8.881 8.647 1.00 0.00 O ATOM 867 CB ARG B 99 -0.575 7.464 5.541 1.00 0.00 C ATOM 868 CG ARG B 99 0.877 7.927 5.646 1.00 0.00 C ATOM 869 CD ARG B 99 1.472 7.950 4.241 1.00 0.00 C ATOM 870 NE ARG B 99 2.870 8.384 4.253 1.00 0.00 N ATOM 871 CZ ARG B 99 3.588 8.573 3.143 1.00 0.00 C ATOM 872 NH1 ARG B 99 3.043 8.370 1.945 1.00 0.00 N ATOM 873 NH2 ARG B 99 4.856 8.967 3.225 1.00 0.00 N ATOM 0 H ARG B 99 -2.830 6.640 5.822 1.00 0.00 H new ATOM 0 HA ARG B 99 -0.533 6.682 7.541 1.00 0.00 H new ATOM 0 HB2 ARG B 99 -0.622 6.517 5.003 1.00 0.00 H new ATOM 0 HB3 ARG B 99 -1.152 8.187 4.965 1.00 0.00 H new ATOM 0 HG2 ARG B 99 0.928 8.918 6.097 1.00 0.00 H new ATOM 0 HG3 ARG B 99 1.445 7.254 6.289 1.00 0.00 H new ATOM 0 HD2 ARG B 99 1.403 6.955 3.800 1.00 0.00 H new ATOM 0 HD3 ARG B 99 0.888 8.620 3.609 1.00 0.00 H new ATOM 0 HE ARG B 99 3.318 8.550 5.154 1.00 0.00 H new ATOM 0 HH11 ARG B 99 2.071 8.068 1.871 1.00 0.00 H new ATOM 0 HH12 ARG B 99 3.597 8.516 1.101 1.00 0.00 H new ATOM 0 HH21 ARG B 99 5.283 9.126 4.138 1.00 0.00 H new ATOM 0 HH22 ARG B 99 5.401 9.110 2.375 1.00 0.00 H new ATOM 887 N ALA B 100 -2.198 9.517 7.137 1.00 0.00 N ATOM 888 CA ALA B 100 -2.419 10.832 7.720 1.00 0.00 C ATOM 889 C ALA B 100 -3.019 10.732 9.122 1.00 0.00 C ATOM 890 O ALA B 100 -2.719 11.557 9.982 1.00 0.00 O ATOM 891 CB ALA B 100 -3.352 11.616 6.800 1.00 0.00 C ATOM 0 H ALA B 100 -2.765 9.330 6.310 1.00 0.00 H new ATOM 0 HA ALA B 100 -1.462 11.344 7.816 1.00 0.00 H new ATOM 0 HB1 ALA B 100 -3.530 12.606 7.220 1.00 0.00 H new ATOM 0 HB2 ALA B 100 -2.893 11.717 5.816 1.00 0.00 H new ATOM 0 HB3 ALA B 100 -4.300 11.086 6.706 1.00 0.00 H new ATOM 897 N ALA B 101 -3.866 9.726 9.362 1.00 0.00 N ATOM 898 CA ALA B 101 -4.477 9.514 10.663 1.00 0.00 C ATOM 899 C ALA B 101 -3.443 8.998 11.662 1.00 0.00 C ATOM 900 O ALA B 101 -3.468 9.385 12.826 1.00 0.00 O ATOM 901 CB ALA B 101 -5.631 8.525 10.519 1.00 0.00 C ATOM 0 H ALA B 101 -4.142 9.042 8.658 1.00 0.00 H new ATOM 0 HA ALA B 101 -4.862 10.461 11.042 1.00 0.00 H new ATOM 0 HB1 ALA B 101 -6.094 8.362 11.492 1.00 0.00 H new ATOM 0 HB2 ALA B 101 -6.372 8.928 9.828 1.00 0.00 H new ATOM 0 HB3 ALA B 101 -5.253 7.578 10.134 1.00 0.00 H new ATOM 907 N GLN B 102 -2.531 8.127 11.218 1.00 0.00 N ATOM 908 CA GLN B 102 -1.434 7.669 12.055 1.00 0.00 C ATOM 909 C GLN B 102 -0.544 8.848 12.445 1.00 0.00 C ATOM 910 O GLN B 102 -0.052 8.892 13.571 1.00 0.00 O ATOM 911 CB GLN B 102 -0.666 6.574 11.306 1.00 0.00 C ATOM 912 CG GLN B 102 0.607 6.118 12.026 1.00 0.00 C ATOM 913 CD GLN B 102 1.776 7.080 11.840 1.00 0.00 C ATOM 914 OE1 GLN B 102 2.028 7.563 10.739 1.00 0.00 O ATOM 915 NE2 GLN B 102 2.503 7.369 12.916 1.00 0.00 N ATOM 0 H GLN B 102 -2.537 7.728 10.279 1.00 0.00 H new ATOM 0 HA GLN B 102 -1.812 7.241 12.984 1.00 0.00 H new ATOM 0 HB2 GLN B 102 -1.321 5.714 11.164 1.00 0.00 H new ATOM 0 HB3 GLN B 102 -0.401 6.941 10.314 1.00 0.00 H new ATOM 0 HG2 GLN B 102 0.397 6.012 13.090 1.00 0.00 H new ATOM 0 HG3 GLN B 102 0.893 5.133 11.658 1.00 0.00 H new ATOM 0 HE21 GLN B 102 2.269 6.952 13.817 1.00 0.00 H new ATOM 0 HE22 GLN B 102 3.295 8.008 12.840 1.00 0.00 H new ATOM 924 N SER B 103 -0.332 9.804 11.535 1.00 0.00 N ATOM 925 CA SER B 103 0.434 11.000 11.858 1.00 0.00 C ATOM 926 C SER B 103 -0.328 11.856 12.865 1.00 0.00 C ATOM 927 O SER B 103 0.250 12.330 13.841 1.00 0.00 O ATOM 928 CB SER B 103 0.708 11.815 10.595 1.00 0.00 C ATOM 929 OG SER B 103 1.471 11.057 9.680 1.00 0.00 O ATOM 0 H SER B 103 -0.680 9.769 10.577 1.00 0.00 H new ATOM 0 HA SER B 103 1.385 10.693 12.294 1.00 0.00 H new ATOM 0 HB2 SER B 103 -0.234 12.113 10.135 1.00 0.00 H new ATOM 0 HB3 SER B 103 1.241 12.730 10.853 1.00 0.00 H new ATOM 0 HG SER B 103 0.913 10.349 9.296 1.00 0.00 H new ATOM 935 N ALA B 104 -1.630 12.054 12.627 1.00 0.00 N ATOM 936 CA ALA B 104 -2.474 12.840 13.510 1.00 0.00 C ATOM 937 C ALA B 104 -2.465 12.246 14.920 1.00 0.00 C ATOM 938 O ALA B 104 -2.381 12.976 15.905 1.00 0.00 O ATOM 939 CB ALA B 104 -3.889 12.879 12.939 1.00 0.00 C ATOM 0 H ALA B 104 -2.119 11.672 11.817 1.00 0.00 H new ATOM 0 HA ALA B 104 -2.091 13.858 13.578 1.00 0.00 H new ATOM 0 HB1 ALA B 104 -4.530 13.467 13.596 1.00 0.00 H new ATOM 0 HB2 ALA B 104 -3.869 13.334 11.949 1.00 0.00 H new ATOM 0 HB3 ALA B 104 -4.279 11.864 12.865 1.00 0.00 H new ATOM 945 N LEU B 105 -2.552 10.916 15.009 1.00 0.00 N ATOM 946 CA LEU B 105 -2.487 10.172 16.256 1.00 0.00 C ATOM 947 C LEU B 105 -1.137 10.418 16.923 1.00 0.00 C ATOM 948 O LEU B 105 -1.077 11.019 17.991 1.00 0.00 O ATOM 949 CB LEU B 105 -2.718 8.688 15.930 1.00 0.00 C ATOM 950 CG LEU B 105 -2.928 7.797 17.157 1.00 0.00 C ATOM 951 CD1 LEU B 105 -3.393 6.422 16.686 1.00 0.00 C ATOM 952 CD2 LEU B 105 -1.654 7.599 17.980 1.00 0.00 C ATOM 0 H LEU B 105 -2.673 10.318 14.192 1.00 0.00 H new ATOM 0 HA LEU B 105 -3.254 10.497 16.959 1.00 0.00 H new ATOM 0 HB2 LEU B 105 -3.589 8.602 15.280 1.00 0.00 H new ATOM 0 HB3 LEU B 105 -1.863 8.315 15.367 1.00 0.00 H new ATOM 0 HG LEU B 105 -3.664 8.293 17.790 1.00 0.00 H new ATOM 0 HD11 LEU B 105 -3.547 5.775 17.549 1.00 0.00 H new ATOM 0 HD12 LEU B 105 -4.329 6.523 16.136 1.00 0.00 H new ATOM 0 HD13 LEU B 105 -2.635 5.985 16.035 1.00 0.00 H new ATOM 0 HD21 LEU B 105 -1.869 6.959 18.835 1.00 0.00 H new ATOM 0 HD22 LEU B 105 -0.889 7.131 17.360 1.00 0.00 H new ATOM 0 HD23 LEU B 105 -1.294 8.566 18.332 1.00 0.00 H new ATOM 964 N ALA B 106 -0.052 9.957 16.296 1.00 0.00 N ATOM 965 CA ALA B 106 1.286 10.026 16.865 1.00 0.00 C ATOM 966 C ALA B 106 1.745 11.451 17.197 1.00 0.00 C ATOM 967 O ALA B 106 2.766 11.616 17.861 1.00 0.00 O ATOM 968 CB ALA B 106 2.261 9.362 15.895 1.00 0.00 C ATOM 0 H ALA B 106 -0.083 9.523 15.373 1.00 0.00 H new ATOM 0 HA ALA B 106 1.264 9.499 17.819 1.00 0.00 H new ATOM 0 HB1 ALA B 106 3.269 9.405 16.306 1.00 0.00 H new ATOM 0 HB2 ALA B 106 1.974 8.321 15.746 1.00 0.00 H new ATOM 0 HB3 ALA B 106 2.236 9.885 14.939 1.00 0.00 H new ATOM 974 N THR B 107 1.020 12.485 16.754 1.00 0.00 N ATOM 975 CA THR B 107 1.385 13.857 17.080 1.00 0.00 C ATOM 976 C THR B 107 0.468 14.445 18.147 1.00 0.00 C ATOM 977 O THR B 107 0.954 14.912 19.175 1.00 0.00 O ATOM 978 CB THR B 107 1.378 14.721 15.823 1.00 0.00 C ATOM 979 OG1 THR B 107 2.258 14.165 14.871 1.00 0.00 O ATOM 980 CG2 THR B 107 1.852 16.132 16.162 1.00 0.00 C ATOM 0 H THR B 107 0.186 12.393 16.174 1.00 0.00 H new ATOM 0 HA THR B 107 2.395 13.845 17.490 1.00 0.00 H new ATOM 0 HB THR B 107 0.365 14.760 15.422 1.00 0.00 H new ATOM 0 HG1 THR B 107 1.791 13.472 14.359 1.00 0.00 H new ATOM 0 HG21 THR B 107 1.845 16.745 15.260 1.00 0.00 H new ATOM 0 HG22 THR B 107 1.186 16.571 16.904 1.00 0.00 H new ATOM 0 HG23 THR B 107 2.864 16.089 16.564 1.00 0.00 H new ATOM 988 N VAL B 108 -0.851 14.429 17.924 1.00 0.00 N ATOM 989 CA VAL B 108 -1.785 15.056 18.849 1.00 0.00 C ATOM 990 C VAL B 108 -1.872 14.255 20.145 1.00 0.00 C ATOM 991 O VAL B 108 -2.167 14.814 21.199 1.00 0.00 O ATOM 992 CB VAL B 108 -3.166 15.167 18.188 1.00 0.00 C ATOM 993 CG1 VAL B 108 -4.165 15.859 19.116 1.00 0.00 C ATOM 994 CG2 VAL B 108 -3.072 15.994 16.904 1.00 0.00 C ATOM 0 H VAL B 108 -1.288 13.990 17.114 1.00 0.00 H new ATOM 0 HA VAL B 108 -1.428 16.056 19.094 1.00 0.00 H new ATOM 0 HB VAL B 108 -3.505 14.154 17.970 1.00 0.00 H new ATOM 0 HG11 VAL B 108 -5.135 15.924 18.623 1.00 0.00 H new ATOM 0 HG12 VAL B 108 -4.264 15.285 20.037 1.00 0.00 H new ATOM 0 HG13 VAL B 108 -3.809 16.862 19.351 1.00 0.00 H new ATOM 0 HG21 VAL B 108 -4.058 16.066 16.444 1.00 0.00 H new ATOM 0 HG22 VAL B 108 -2.709 16.994 17.141 1.00 0.00 H new ATOM 0 HG23 VAL B 108 -2.382 15.512 16.211 1.00 0.00 H new ATOM 1004 N PHE B 109 -1.614 12.945 20.078 1.00 0.00 N ATOM 1005 CA PHE B 109 -1.696 12.085 21.248 1.00 0.00 C ATOM 1006 C PHE B 109 -0.341 11.958 21.941 1.00 0.00 C ATOM 1007 O PHE B 109 -0.262 11.337 22.999 1.00 0.00 O ATOM 1008 CB PHE B 109 -2.184 10.693 20.846 1.00 0.00 C ATOM 1009 CG PHE B 109 -3.579 10.592 20.253 1.00 0.00 C ATOM 1010 CD1 PHE B 109 -4.358 11.723 19.959 1.00 0.00 C ATOM 1011 CD2 PHE B 109 -4.099 9.317 19.997 1.00 0.00 C ATOM 1012 CE1 PHE B 109 -5.662 11.572 19.463 1.00 0.00 C ATOM 1013 CE2 PHE B 109 -5.395 9.165 19.496 1.00 0.00 C ATOM 1014 CZ PHE B 109 -6.185 10.292 19.244 1.00 0.00 C ATOM 0 H PHE B 109 -1.346 12.462 19.220 1.00 0.00 H new ATOM 0 HA PHE B 109 -2.402 12.540 21.942 1.00 0.00 H new ATOM 0 HB2 PHE B 109 -1.479 10.283 20.123 1.00 0.00 H new ATOM 0 HB3 PHE B 109 -2.144 10.053 21.728 1.00 0.00 H new ATOM 0 HD1 PHE B 109 -3.952 12.712 20.115 1.00 0.00 H new ATOM 0 HD2 PHE B 109 -3.493 8.444 20.188 1.00 0.00 H new ATOM 0 HE1 PHE B 109 -6.263 12.444 19.250 1.00 0.00 H new ATOM 0 HE2 PHE B 109 -5.787 8.177 19.303 1.00 0.00 H new ATOM 0 HZ PHE B 109 -7.196 10.175 18.882 1.00 0.00 H new ATOM 1024 N ASN B 110 0.720 12.533 21.361 1.00 0.00 N ATOM 1025 CA ASN B 110 2.072 12.461 21.904 1.00 0.00 C ATOM 1026 C ASN B 110 2.577 11.018 22.040 1.00 0.00 C ATOM 1027 O ASN B 110 3.502 10.755 22.805 1.00 0.00 O ATOM 1028 CB ASN B 110 2.142 13.222 23.232 1.00 0.00 C ATOM 1029 CG ASN B 110 1.834 14.704 23.063 1.00 0.00 C ATOM 1030 OD1 ASN B 110 0.581 15.035 22.758 1.00 0.00 O flip ATOM 1031 ND2 ASN B 110 2.714 15.548 23.207 1.00 0.00 N flip ATOM 0 H ASN B 110 0.658 13.065 20.493 1.00 0.00 H new ATOM 0 HA ASN B 110 2.745 12.941 21.193 1.00 0.00 H new ATOM 0 HB2 ASN B 110 1.436 12.784 23.937 1.00 0.00 H new ATOM 0 HB3 ASN B 110 3.136 13.106 23.663 1.00 0.00 H new ATOM 0 HD21 ASN B 110 3.664 15.259 23.441 1.00 0.00 H new ATOM 0 HD22 ASN B 110 2.495 16.538 23.093 1.00 0.00 H new ATOM 1038 N LEU B 111 1.972 10.084 21.300 1.00 0.00 N ATOM 1039 CA LEU B 111 2.296 8.663 21.354 1.00 0.00 C ATOM 1040 C LEU B 111 2.784 8.173 19.991 1.00 0.00 C ATOM 1041 O LEU B 111 3.119 8.978 19.123 1.00 0.00 O ATOM 1042 CB LEU B 111 1.067 7.890 21.848 1.00 0.00 C ATOM 1043 CG LEU B 111 0.767 8.195 23.319 1.00 0.00 C ATOM 1044 CD1 LEU B 111 -0.626 7.672 23.662 1.00 0.00 C ATOM 1045 CD2 LEU B 111 1.786 7.510 24.231 1.00 0.00 C ATOM 0 H LEU B 111 1.230 10.303 20.635 1.00 0.00 H new ATOM 0 HA LEU B 111 3.111 8.490 22.056 1.00 0.00 H new ATOM 0 HB2 LEU B 111 0.202 8.150 21.238 1.00 0.00 H new ATOM 0 HB3 LEU B 111 1.234 6.820 21.724 1.00 0.00 H new ATOM 0 HG LEU B 111 0.822 9.273 23.471 1.00 0.00 H new ATOM 0 HD11 LEU B 111 -0.847 7.885 24.708 1.00 0.00 H new ATOM 0 HD12 LEU B 111 -1.365 8.162 23.028 1.00 0.00 H new ATOM 0 HD13 LEU B 111 -0.662 6.595 23.496 1.00 0.00 H new ATOM 0 HD21 LEU B 111 1.555 7.739 25.271 1.00 0.00 H new ATOM 0 HD22 LEU B 111 1.743 6.432 24.079 1.00 0.00 H new ATOM 0 HD23 LEU B 111 2.787 7.870 23.994 1.00 0.00 H new ATOM 1057 N HIS B 112 2.827 6.853 19.798 1.00 0.00 N ATOM 1058 CA HIS B 112 3.265 6.242 18.552 1.00 0.00 C ATOM 1059 C HIS B 112 2.314 5.106 18.167 1.00 0.00 C ATOM 1060 O HIS B 112 1.338 4.851 18.872 1.00 0.00 O ATOM 1061 CB HIS B 112 4.711 5.771 18.714 1.00 0.00 C ATOM 1062 CG HIS B 112 5.350 5.330 17.425 1.00 0.00 C ATOM 1063 ND1 HIS B 112 5.742 4.048 17.111 1.00 0.00 N ATOM 1064 CD2 HIS B 112 5.644 6.130 16.354 1.00 0.00 C ATOM 1065 CE1 HIS B 112 6.261 4.079 15.870 1.00 0.00 C ATOM 1066 NE2 HIS B 112 6.225 5.327 15.369 1.00 0.00 N ATOM 0 H HIS B 112 2.555 6.177 20.512 1.00 0.00 H new ATOM 0 HA HIS B 112 3.238 6.965 17.737 1.00 0.00 H new ATOM 0 HB2 HIS B 112 5.302 6.580 19.144 1.00 0.00 H new ATOM 0 HB3 HIS B 112 4.737 4.944 19.424 1.00 0.00 H new ATOM 0 HD2 HIS B 112 5.460 7.192 16.283 1.00 0.00 H new ATOM 0 HE1 HIS B 112 6.653 3.219 15.347 1.00 0.00 H new ATOM 0 HE2 HIS B 112 6.556 5.627 14.452 1.00 0.00 H new ATOM 1074 N LEU B 113 2.594 4.421 17.052 1.00 0.00 N ATOM 1075 CA LEU B 113 1.751 3.348 16.545 1.00 0.00 C ATOM 1076 C LEU B 113 2.591 2.104 16.252 1.00 0.00 C ATOM 1077 O LEU B 113 3.457 2.186 15.352 1.00 0.00 O ATOM 1078 CB LEU B 113 1.007 3.839 15.297 1.00 0.00 C ATOM 1079 CG LEU B 113 -0.058 2.834 14.851 1.00 0.00 C ATOM 1080 CD1 LEU B 113 -1.249 2.870 15.806 1.00 0.00 C ATOM 1081 CD2 LEU B 113 -0.548 3.197 13.453 1.00 0.00 C ATOM 1082 OXT LEU B 113 2.357 1.083 16.933 1.00 0.00 O ATOM 0 H LEU B 113 3.418 4.602 16.478 1.00 0.00 H new ATOM 0 HA LEU B 113 1.014 3.069 17.298 1.00 0.00 H new ATOM 0 HB2 LEU B 113 0.538 4.800 15.506 1.00 0.00 H new ATOM 0 HB3 LEU B 113 1.719 4.001 14.487 1.00 0.00 H new ATOM 0 HG LEU B 113 0.382 1.837 14.851 1.00 0.00 H new ATOM 0 HD11 LEU B 113 -2.000 2.151 15.478 1.00 0.00 H new ATOM 0 HD12 LEU B 113 -0.916 2.614 16.812 1.00 0.00 H new ATOM 0 HD13 LEU B 113 -1.682 3.870 15.810 1.00 0.00 H new ATOM 0 HD21 LEU B 113 -1.306 2.481 13.136 1.00 0.00 H new ATOM 0 HD22 LEU B 113 -0.978 4.199 13.467 1.00 0.00 H new ATOM 0 HD23 LEU B 113 0.289 3.171 12.756 1.00 0.00 H new