USER MOD reduce.3.24.130724 H: found=0, std=0, add=517, rem=0, adj=16 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 164:sc= -0.925 (180deg=-1.55) USER MOD Set 1.2: B 97 LYS NZ :NH3+ 146:sc= 2.01 (180deg=0.725) USER MOD Single : B 50 MET CE :methyl 151:sc= 0 (180deg=-0.0666) USER MOD Single : B 53 ASN : amide:sc= -0.191 X(o=-0.19,f=-0.29) 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= 0.00248 USER MOD Single : B 67 SER OG : rot 180:sc= -0.0109 USER MOD Single : B 70 SER OG : rot 180:sc= 0 USER MOD Single : B 71 HIS : no HD1:sc= -0.58 K(o=-0.58,f=-0.063) USER MOD Single : B 73 LYS NZ :NH3+ -136:sc= 1.24 (180deg=1) USER MOD Single : B 74 SER OG : rot 180:sc= 0 USER MOD Single : B 78 SER OG : rot -39:sc= 1.15 USER MOD Single : B 84 GLN : amide:sc= 0.667 K(o=0.67,f=-2.1!) USER MOD Single : B 89 SER OG : rot 180:sc= 0 USER MOD Single : B 92 ASN : amide:sc= -0.895 K(o=-0.9,f=-3.8!) USER MOD Single : B 93 LYS NZ :NH3+ 161:sc= -0.04 (180deg=-0.356) USER MOD Single : B 94 LYS NZ :NH3+ 167:sc= -0.355 (180deg=-0.611) USER MOD Single : B 102 GLN : amide:sc= -1.84! C(o=-1.8!,f=-2.1!) USER MOD Single : B 103 SER OG : rot 76:sc= 0.0916 USER MOD Single : B 107 THR OG1 : rot 87:sc= 0.0526 USER MOD Single : B 110 ASN : amide:sc= 0.365 K(o=0.36,f=-0.8) USER MOD Single : B 112 HIS : no HE2:sc= 0.417 K(o=0.42,f=-3.4!) USER MOD ----------------------------------------------------------------- ATOM 71 N PRO B 48 -4.631 2.235 13.134 1.00 0.00 N ATOM 72 CA PRO B 48 -4.348 3.346 14.029 1.00 0.00 C ATOM 73 C PRO B 48 -5.408 4.443 13.931 1.00 0.00 C ATOM 74 O PRO B 48 -5.457 5.332 14.780 1.00 0.00 O ATOM 75 CB PRO B 48 -2.977 3.862 13.588 1.00 0.00 C ATOM 76 CG PRO B 48 -2.946 3.551 12.095 1.00 0.00 C ATOM 77 CD PRO B 48 -3.731 2.245 11.993 1.00 0.00 C ATOM 0 HA PRO B 48 -4.357 3.032 15.073 1.00 0.00 H new ATOM 0 HB2 PRO B 48 -2.869 4.930 13.778 1.00 0.00 H new ATOM 0 HB3 PRO B 48 -2.169 3.360 14.120 1.00 0.00 H new ATOM 0 HG2 PRO B 48 -3.408 4.345 11.509 1.00 0.00 H new ATOM 0 HG3 PRO B 48 -1.926 3.437 11.729 1.00 0.00 H new ATOM 0 HD2 PRO B 48 -4.286 2.194 11.056 1.00 0.00 H new ATOM 0 HD3 PRO B 48 -3.063 1.384 12.014 1.00 0.00 H new ATOM 85 N VAL B 49 -6.259 4.388 12.903 1.00 0.00 N ATOM 86 CA VAL B 49 -7.316 5.371 12.709 1.00 0.00 C ATOM 87 C VAL B 49 -8.317 5.297 13.854 1.00 0.00 C ATOM 88 O VAL B 49 -8.635 6.311 14.472 1.00 0.00 O ATOM 89 CB VAL B 49 -8.029 5.117 11.378 1.00 0.00 C ATOM 90 CG1 VAL B 49 -9.181 6.105 11.207 1.00 0.00 C ATOM 91 CG2 VAL B 49 -7.054 5.273 10.212 1.00 0.00 C ATOM 0 H VAL B 49 -6.231 3.662 12.187 1.00 0.00 H new ATOM 0 HA VAL B 49 -6.871 6.366 12.691 1.00 0.00 H new ATOM 0 HB VAL B 49 -8.418 4.099 11.384 1.00 0.00 H new ATOM 0 HG11 VAL B 49 -9.683 5.918 10.258 1.00 0.00 H new ATOM 0 HG12 VAL B 49 -9.892 5.980 12.024 1.00 0.00 H new ATOM 0 HG13 VAL B 49 -8.792 7.123 11.217 1.00 0.00 H new ATOM 0 HG21 VAL B 49 -7.577 5.089 9.273 1.00 0.00 H new ATOM 0 HG22 VAL B 49 -6.649 6.285 10.209 1.00 0.00 H new ATOM 0 HG23 VAL B 49 -6.240 4.556 10.320 1.00 0.00 H new ATOM 101 N MET B 50 -8.819 4.093 14.140 1.00 0.00 N ATOM 102 CA MET B 50 -9.858 3.929 15.141 1.00 0.00 C ATOM 103 C MET B 50 -9.320 4.068 16.558 1.00 0.00 C ATOM 104 O MET B 50 -10.005 4.643 17.397 1.00 0.00 O ATOM 105 CB MET B 50 -10.566 2.588 14.943 1.00 0.00 C ATOM 106 CG MET B 50 -11.285 2.597 13.593 1.00 0.00 C ATOM 107 SD MET B 50 -12.437 3.982 13.383 1.00 0.00 S ATOM 108 CE MET B 50 -13.880 3.349 14.271 1.00 0.00 C ATOM 0 H MET B 50 -8.520 3.227 13.692 1.00 0.00 H new ATOM 0 HA MET B 50 -10.582 4.733 15.007 1.00 0.00 H new ATOM 0 HB2 MET B 50 -9.844 1.772 14.979 1.00 0.00 H new ATOM 0 HB3 MET B 50 -11.280 2.417 15.748 1.00 0.00 H new ATOM 0 HG2 MET B 50 -10.541 2.632 12.797 1.00 0.00 H new ATOM 0 HG3 MET B 50 -11.832 1.661 13.478 1.00 0.00 H new ATOM 0 HE1 MET B 50 -14.448 4.183 14.683 1.00 0.00 H new ATOM 0 HE2 MET B 50 -14.511 2.784 13.585 1.00 0.00 H new ATOM 0 HE3 MET B 50 -13.552 2.698 15.081 1.00 0.00 H new ATOM 118 N ILE B 51 -8.118 3.566 16.862 1.00 0.00 N ATOM 119 CA ILE B 51 -7.604 3.758 18.213 1.00 0.00 C ATOM 120 C ILE B 51 -7.446 5.247 18.504 1.00 0.00 C ATOM 121 O ILE B 51 -7.680 5.670 19.632 1.00 0.00 O ATOM 122 CB ILE B 51 -6.296 2.997 18.460 1.00 0.00 C ATOM 123 CG1 ILE B 51 -5.333 3.087 17.280 1.00 0.00 C ATOM 124 CG2 ILE B 51 -6.635 1.544 18.790 1.00 0.00 C ATOM 125 CD1 ILE B 51 -3.973 2.490 17.644 1.00 0.00 C ATOM 0 H ILE B 51 -7.512 3.050 16.224 1.00 0.00 H new ATOM 0 HA ILE B 51 -8.333 3.338 18.906 1.00 0.00 H new ATOM 0 HB ILE B 51 -5.777 3.459 19.300 1.00 0.00 H new ATOM 0 HG12 ILE B 51 -5.750 2.558 16.423 1.00 0.00 H new ATOM 0 HG13 ILE B 51 -5.211 4.129 16.983 1.00 0.00 H new ATOM 0 HG21 ILE B 51 -5.715 0.987 18.969 1.00 0.00 H new ATOM 0 HG22 ILE B 51 -7.259 1.510 19.683 1.00 0.00 H new ATOM 0 HG23 ILE B 51 -7.173 1.097 17.954 1.00 0.00 H new ATOM 0 HD11 ILE B 51 -3.302 2.565 16.788 1.00 0.00 H new ATOM 0 HD12 ILE B 51 -3.549 3.037 18.486 1.00 0.00 H new ATOM 0 HD13 ILE B 51 -4.097 1.442 17.917 1.00 0.00 H new ATOM 137 N LEU B 52 -7.057 6.050 17.511 1.00 0.00 N ATOM 138 CA LEU B 52 -7.003 7.493 17.688 1.00 0.00 C ATOM 139 C LEU B 52 -8.418 8.011 17.957 1.00 0.00 C ATOM 140 O LEU B 52 -8.683 8.614 18.994 1.00 0.00 O ATOM 141 CB LEU B 52 -6.394 8.129 16.429 1.00 0.00 C ATOM 142 CG LEU B 52 -5.961 9.589 16.619 1.00 0.00 C ATOM 143 CD1 LEU B 52 -5.270 10.056 15.341 1.00 0.00 C ATOM 144 CD2 LEU B 52 -7.133 10.535 16.874 1.00 0.00 C ATOM 0 H LEU B 52 -6.778 5.724 16.586 1.00 0.00 H new ATOM 0 HA LEU B 52 -6.375 7.759 18.538 1.00 0.00 H new ATOM 0 HB2 LEU B 52 -5.530 7.541 16.118 1.00 0.00 H new ATOM 0 HB3 LEU B 52 -7.122 8.078 15.619 1.00 0.00 H new ATOM 0 HG LEU B 52 -5.307 9.618 17.490 1.00 0.00 H new ATOM 0 HD11 LEU B 52 -4.954 11.093 15.456 1.00 0.00 H new ATOM 0 HD12 LEU B 52 -4.398 9.430 15.149 1.00 0.00 H new ATOM 0 HD13 LEU B 52 -5.963 9.979 14.503 1.00 0.00 H new ATOM 0 HD21 LEU B 52 -6.760 11.551 17.000 1.00 0.00 H new ATOM 0 HD22 LEU B 52 -7.818 10.502 16.027 1.00 0.00 H new ATOM 0 HD23 LEU B 52 -7.659 10.227 17.778 1.00 0.00 H new ATOM 156 N ASN B 53 -9.327 7.767 17.007 1.00 0.00 N ATOM 157 CA ASN B 53 -10.691 8.272 17.031 1.00 0.00 C ATOM 158 C ASN B 53 -11.550 7.679 18.158 1.00 0.00 C ATOM 159 O ASN B 53 -12.721 8.034 18.284 1.00 0.00 O ATOM 160 CB ASN B 53 -11.317 8.005 15.662 1.00 0.00 C ATOM 161 CG ASN B 53 -12.588 8.816 15.461 1.00 0.00 C ATOM 162 OD1 ASN B 53 -12.591 10.029 15.652 1.00 0.00 O ATOM 163 ND2 ASN B 53 -13.672 8.153 15.075 1.00 0.00 N ATOM 0 H ASN B 53 -9.124 7.199 16.184 1.00 0.00 H new ATOM 0 HA ASN B 53 -10.654 9.341 17.241 1.00 0.00 H new ATOM 0 HB2 ASN B 53 -10.600 8.251 14.879 1.00 0.00 H new ATOM 0 HB3 ASN B 53 -11.543 6.943 15.565 1.00 0.00 H new ATOM 0 HD21 ASN B 53 -14.549 8.652 14.926 1.00 0.00 H new ATOM 0 HD22 ASN B 53 -13.627 7.145 14.927 1.00 0.00 H new ATOM 170 N GLU B 54 -10.994 6.783 18.979 1.00 0.00 N ATOM 171 CA GLU B 54 -11.716 6.206 20.107 1.00 0.00 C ATOM 172 C GLU B 54 -11.067 6.604 21.432 1.00 0.00 C ATOM 173 O GLU B 54 -11.701 6.497 22.481 1.00 0.00 O ATOM 174 CB GLU B 54 -11.749 4.681 19.983 1.00 0.00 C ATOM 175 CG GLU B 54 -12.634 4.224 18.820 1.00 0.00 C ATOM 176 CD GLU B 54 -12.513 2.716 18.574 1.00 0.00 C ATOM 177 OE1 GLU B 54 -11.852 2.036 19.391 1.00 0.00 O ATOM 178 OE2 GLU B 54 -13.089 2.253 17.563 1.00 0.00 O ATOM 0 H GLU B 54 -10.038 6.442 18.878 1.00 0.00 H new ATOM 0 HA GLU B 54 -12.735 6.592 20.093 1.00 0.00 H new ATOM 0 HB2 GLU B 54 -10.736 4.306 19.838 1.00 0.00 H new ATOM 0 HB3 GLU B 54 -12.119 4.249 20.913 1.00 0.00 H new ATOM 0 HG2 GLU B 54 -13.673 4.476 19.033 1.00 0.00 H new ATOM 0 HG3 GLU B 54 -12.354 4.764 17.916 1.00 0.00 H new ATOM 185 N LEU B 55 -9.811 7.062 21.394 1.00 0.00 N ATOM 186 CA LEU B 55 -9.112 7.528 22.580 1.00 0.00 C ATOM 187 C LEU B 55 -9.362 9.022 22.761 1.00 0.00 C ATOM 188 O LEU B 55 -9.752 9.457 23.842 1.00 0.00 O ATOM 189 CB LEU B 55 -7.618 7.229 22.415 1.00 0.00 C ATOM 190 CG LEU B 55 -6.919 6.863 23.723 1.00 0.00 C ATOM 191 CD1 LEU B 55 -5.625 6.127 23.380 1.00 0.00 C ATOM 192 CD2 LEU B 55 -6.604 8.102 24.557 1.00 0.00 C ATOM 0 H LEU B 55 -9.258 7.117 20.539 1.00 0.00 H new ATOM 0 HA LEU B 55 -9.477 7.015 23.470 1.00 0.00 H new ATOM 0 HB2 LEU B 55 -7.496 6.410 21.706 1.00 0.00 H new ATOM 0 HB3 LEU B 55 -7.127 8.101 21.982 1.00 0.00 H new ATOM 0 HG LEU B 55 -7.580 6.231 24.316 1.00 0.00 H new ATOM 0 HD11 LEU B 55 -5.107 5.855 24.299 1.00 0.00 H new ATOM 0 HD12 LEU B 55 -5.858 5.225 22.814 1.00 0.00 H new ATOM 0 HD13 LEU B 55 -4.985 6.775 22.781 1.00 0.00 H new ATOM 0 HD21 LEU B 55 -6.107 7.803 25.480 1.00 0.00 H new ATOM 0 HD22 LEU B 55 -5.949 8.765 23.991 1.00 0.00 H new ATOM 0 HD23 LEU B 55 -7.530 8.624 24.797 1.00 0.00 H new ATOM 204 N ARG B 56 -9.137 9.803 21.698 1.00 0.00 N ATOM 205 CA ARG B 56 -9.343 11.243 21.707 1.00 0.00 C ATOM 206 C ARG B 56 -9.832 11.717 20.334 1.00 0.00 C ATOM 207 O ARG B 56 -9.032 12.193 19.531 1.00 0.00 O ATOM 208 CB ARG B 56 -8.041 11.970 22.074 1.00 0.00 C ATOM 209 CG ARG B 56 -7.609 11.766 23.529 1.00 0.00 C ATOM 210 CD ARG B 56 -8.614 12.397 24.495 1.00 0.00 C ATOM 211 NE ARG B 56 -8.122 12.358 25.877 1.00 0.00 N ATOM 212 CZ ARG B 56 -8.364 11.378 26.754 1.00 0.00 C ATOM 213 NH1 ARG B 56 -9.086 10.313 26.412 1.00 0.00 N ATOM 214 NH2 ARG B 56 -7.880 11.464 27.990 1.00 0.00 N ATOM 0 H ARG B 56 -8.804 9.443 20.803 1.00 0.00 H new ATOM 0 HA ARG B 56 -10.100 11.477 22.456 1.00 0.00 H new ATOM 0 HB2 ARG B 56 -7.244 11.623 21.416 1.00 0.00 H new ATOM 0 HB3 ARG B 56 -8.166 13.037 21.888 1.00 0.00 H new ATOM 0 HG2 ARG B 56 -7.518 10.700 23.739 1.00 0.00 H new ATOM 0 HG3 ARG B 56 -6.624 12.207 23.685 1.00 0.00 H new ATOM 0 HD2 ARG B 56 -8.803 13.430 24.203 1.00 0.00 H new ATOM 0 HD3 ARG B 56 -9.565 11.868 24.430 1.00 0.00 H new ATOM 0 HE ARG B 56 -7.550 13.141 26.194 1.00 0.00 H new ATOM 0 HH11 ARG B 56 -9.464 10.235 25.468 1.00 0.00 H new ATOM 0 HH12 ARG B 56 -9.261 9.575 27.094 1.00 0.00 H new ATOM 0 HH21 ARG B 56 -7.327 12.275 28.266 1.00 0.00 H new ATOM 0 HH22 ARG B 56 -8.062 10.719 28.662 1.00 0.00 H new ATOM 228 N PRO B 57 -11.137 11.595 20.052 1.00 0.00 N ATOM 229 CA PRO B 57 -11.738 12.093 18.824 1.00 0.00 C ATOM 230 C PRO B 57 -11.791 13.621 18.845 1.00 0.00 C ATOM 231 O PRO B 57 -11.422 14.242 19.842 1.00 0.00 O ATOM 232 CB PRO B 57 -13.141 11.486 18.799 1.00 0.00 C ATOM 233 CG PRO B 57 -13.477 11.325 20.281 1.00 0.00 C ATOM 234 CD PRO B 57 -12.129 10.967 20.903 1.00 0.00 C ATOM 0 HA PRO B 57 -11.169 11.819 17.936 1.00 0.00 H new ATOM 0 HB2 PRO B 57 -13.853 12.138 18.293 1.00 0.00 H new ATOM 0 HB3 PRO B 57 -13.157 10.530 18.276 1.00 0.00 H new ATOM 0 HG2 PRO B 57 -13.885 12.243 20.704 1.00 0.00 H new ATOM 0 HG3 PRO B 57 -14.217 10.542 20.444 1.00 0.00 H new ATOM 0 HD2 PRO B 57 -12.058 11.334 21.927 1.00 0.00 H new ATOM 0 HD3 PRO B 57 -11.988 9.887 20.941 1.00 0.00 H new ATOM 242 N GLY B 58 -12.246 14.237 17.749 1.00 0.00 N ATOM 243 CA GLY B 58 -12.358 15.688 17.669 1.00 0.00 C ATOM 244 C GLY B 58 -11.312 16.291 16.739 1.00 0.00 C ATOM 245 O GLY B 58 -10.624 17.240 17.111 1.00 0.00 O ATOM 0 H GLY B 58 -12.542 13.747 16.905 1.00 0.00 H new ATOM 0 HA2 GLY B 58 -13.354 15.956 17.316 1.00 0.00 H new ATOM 0 HA3 GLY B 58 -12.247 16.116 18.665 1.00 0.00 H new ATOM 249 N LEU B 59 -11.191 15.741 15.528 1.00 0.00 N ATOM 250 CA LEU B 59 -10.217 16.166 14.541 1.00 0.00 C ATOM 251 C LEU B 59 -10.896 16.406 13.196 1.00 0.00 C ATOM 252 O LEU B 59 -12.117 16.314 13.088 1.00 0.00 O ATOM 253 CB LEU B 59 -9.121 15.103 14.431 1.00 0.00 C ATOM 254 CG LEU B 59 -9.657 13.675 14.523 1.00 0.00 C ATOM 255 CD1 LEU B 59 -10.660 13.370 13.416 1.00 0.00 C ATOM 256 CD2 LEU B 59 -8.453 12.756 14.366 1.00 0.00 C ATOM 0 H LEU B 59 -11.782 14.974 15.208 1.00 0.00 H new ATOM 0 HA LEU B 59 -9.763 17.107 14.850 1.00 0.00 H new ATOM 0 HB2 LEU B 59 -8.597 15.227 13.483 1.00 0.00 H new ATOM 0 HB3 LEU B 59 -8.389 15.261 15.223 1.00 0.00 H new ATOM 0 HG LEU B 59 -10.173 13.535 15.473 1.00 0.00 H new ATOM 0 HD11 LEU B 59 -11.015 12.345 13.519 1.00 0.00 H new ATOM 0 HD12 LEU B 59 -11.504 14.056 13.491 1.00 0.00 H new ATOM 0 HD13 LEU B 59 -10.179 13.491 12.446 1.00 0.00 H new ATOM 0 HD21 LEU B 59 -8.778 11.717 14.424 1.00 0.00 H new ATOM 0 HD22 LEU B 59 -7.982 12.935 13.400 1.00 0.00 H new ATOM 0 HD23 LEU B 59 -7.736 12.957 15.162 1.00 0.00 H new ATOM 268 N LYS B 60 -10.094 16.715 12.174 1.00 0.00 N ATOM 269 CA LYS B 60 -10.587 16.921 10.821 1.00 0.00 C ATOM 270 C LYS B 60 -9.589 16.375 9.804 1.00 0.00 C ATOM 271 O LYS B 60 -8.490 16.910 9.678 1.00 0.00 O ATOM 272 CB LYS B 60 -10.826 18.406 10.528 1.00 0.00 C ATOM 273 CG LYS B 60 -11.933 19.065 11.362 1.00 0.00 C ATOM 274 CD LYS B 60 -11.461 19.608 12.715 1.00 0.00 C ATOM 275 CE LYS B 60 -10.327 20.615 12.530 1.00 0.00 C ATOM 276 NZ LYS B 60 -9.954 21.241 13.814 1.00 0.00 N ATOM 0 H LYS B 60 -9.085 16.828 12.267 1.00 0.00 H new ATOM 0 HA LYS B 60 -11.535 16.389 10.739 1.00 0.00 H new ATOM 0 HB2 LYS B 60 -9.895 18.948 10.696 1.00 0.00 H new ATOM 0 HB3 LYS B 60 -11.073 18.517 9.472 1.00 0.00 H new ATOM 0 HG2 LYS B 60 -12.368 19.882 10.787 1.00 0.00 H new ATOM 0 HG3 LYS B 60 -12.726 18.337 11.532 1.00 0.00 H new ATOM 0 HD2 LYS B 60 -12.295 20.083 13.232 1.00 0.00 H new ATOM 0 HD3 LYS B 60 -11.123 18.785 13.344 1.00 0.00 H new ATOM 0 HE2 LYS B 60 -9.459 20.114 12.101 1.00 0.00 H new ATOM 0 HE3 LYS B 60 -10.633 21.385 11.822 1.00 0.00 H new ATOM 0 HZ1 LYS B 60 -9.182 21.920 13.658 1.00 0.00 H new ATOM 0 HZ2 LYS B 60 -10.777 21.738 14.210 1.00 0.00 H new ATOM 0 HZ3 LYS B 60 -9.640 20.507 14.480 1.00 0.00 H new ATOM 290 N TYR B 61 -9.957 15.317 9.077 1.00 0.00 N ATOM 291 CA TYR B 61 -9.112 14.797 8.010 1.00 0.00 C ATOM 292 C TYR B 61 -9.367 15.539 6.705 1.00 0.00 C ATOM 293 O TYR B 61 -10.440 16.101 6.489 1.00 0.00 O ATOM 294 CB TYR B 61 -9.363 13.303 7.819 1.00 0.00 C ATOM 295 CG TYR B 61 -8.738 12.451 8.900 1.00 0.00 C ATOM 296 CD1 TYR B 61 -9.327 12.388 10.171 1.00 0.00 C ATOM 297 CD2 TYR B 61 -7.562 11.730 8.635 1.00 0.00 C ATOM 298 CE1 TYR B 61 -8.738 11.618 11.182 1.00 0.00 C ATOM 299 CE2 TYR B 61 -6.985 10.932 9.633 1.00 0.00 C ATOM 300 CZ TYR B 61 -7.573 10.872 10.912 1.00 0.00 C ATOM 301 OH TYR B 61 -7.017 10.098 11.885 1.00 0.00 O ATOM 0 H TYR B 61 -10.831 14.809 9.210 1.00 0.00 H new ATOM 0 HA TYR B 61 -8.071 14.950 8.295 1.00 0.00 H new ATOM 0 HB2 TYR B 61 -10.438 13.121 7.798 1.00 0.00 H new ATOM 0 HB3 TYR B 61 -8.969 12.996 6.850 1.00 0.00 H new ATOM 0 HD1 TYR B 61 -10.237 12.934 10.371 1.00 0.00 H new ATOM 0 HD2 TYR B 61 -7.101 11.790 7.660 1.00 0.00 H new ATOM 0 HE1 TYR B 61 -9.177 11.596 12.169 1.00 0.00 H new ATOM 0 HE2 TYR B 61 -6.091 10.364 9.422 1.00 0.00 H new ATOM 0 HH TYR B 61 -7.718 9.782 12.492 1.00 0.00 H new ATOM 311 N ASP B 62 -8.355 15.527 5.836 1.00 0.00 N ATOM 312 CA ASP B 62 -8.425 16.116 4.512 1.00 0.00 C ATOM 313 C ASP B 62 -7.672 15.243 3.513 1.00 0.00 C ATOM 314 O ASP B 62 -6.449 15.160 3.557 1.00 0.00 O ATOM 315 CB ASP B 62 -7.850 17.533 4.521 1.00 0.00 C ATOM 316 CG ASP B 62 -8.755 18.508 5.270 1.00 0.00 C ATOM 317 OD1 ASP B 62 -9.792 18.893 4.686 1.00 0.00 O ATOM 318 OD2 ASP B 62 -8.404 18.861 6.418 1.00 0.00 O ATOM 0 H ASP B 62 -7.452 15.099 6.043 1.00 0.00 H new ATOM 0 HA ASP B 62 -9.471 16.175 4.212 1.00 0.00 H new ATOM 0 HB2 ASP B 62 -6.864 17.522 4.986 1.00 0.00 H new ATOM 0 HB3 ASP B 62 -7.715 17.877 3.496 1.00 0.00 H new ATOM 323 N PHE B 63 -8.403 14.590 2.607 1.00 0.00 N ATOM 324 CA PHE B 63 -7.803 13.793 1.547 1.00 0.00 C ATOM 325 C PHE B 63 -7.167 14.709 0.500 1.00 0.00 C ATOM 326 O PHE B 63 -7.663 15.807 0.254 1.00 0.00 O ATOM 327 CB PHE B 63 -8.898 12.933 0.918 1.00 0.00 C ATOM 328 CG PHE B 63 -8.499 12.241 -0.365 1.00 0.00 C ATOM 329 CD1 PHE B 63 -7.862 10.992 -0.324 1.00 0.00 C ATOM 330 CD2 PHE B 63 -8.769 12.850 -1.598 1.00 0.00 C ATOM 331 CE1 PHE B 63 -7.498 10.354 -1.518 1.00 0.00 C ATOM 332 CE2 PHE B 63 -8.405 12.213 -2.791 1.00 0.00 C ATOM 333 CZ PHE B 63 -7.771 10.964 -2.751 1.00 0.00 C ATOM 0 H PHE B 63 -9.423 14.602 2.591 1.00 0.00 H new ATOM 0 HA PHE B 63 -7.020 13.152 1.951 1.00 0.00 H new ATOM 0 HB2 PHE B 63 -9.208 12.178 1.641 1.00 0.00 H new ATOM 0 HB3 PHE B 63 -9.766 13.562 0.721 1.00 0.00 H new ATOM 0 HD1 PHE B 63 -7.652 10.523 0.626 1.00 0.00 H new ATOM 0 HD2 PHE B 63 -9.259 13.812 -1.628 1.00 0.00 H new ATOM 0 HE1 PHE B 63 -7.007 9.392 -1.488 1.00 0.00 H new ATOM 0 HE2 PHE B 63 -8.613 12.684 -3.741 1.00 0.00 H new ATOM 0 HZ PHE B 63 -7.492 10.471 -3.670 1.00 0.00 H new ATOM 343 N LEU B 64 -6.068 14.252 -0.112 1.00 0.00 N ATOM 344 CA LEU B 64 -5.360 14.991 -1.146 1.00 0.00 C ATOM 345 C LEU B 64 -5.150 14.110 -2.382 1.00 0.00 C ATOM 346 O LEU B 64 -5.175 12.880 -2.307 1.00 0.00 O ATOM 347 CB LEU B 64 -4.010 15.505 -0.625 1.00 0.00 C ATOM 348 CG LEU B 64 -4.041 16.780 0.232 1.00 0.00 C ATOM 349 CD1 LEU B 64 -4.930 17.871 -0.360 1.00 0.00 C ATOM 350 CD2 LEU B 64 -4.507 16.492 1.653 1.00 0.00 C ATOM 0 H LEU B 64 -5.647 13.349 0.104 1.00 0.00 H new ATOM 0 HA LEU B 64 -5.969 15.851 -1.426 1.00 0.00 H new ATOM 0 HB2 LEU B 64 -3.548 14.712 -0.038 1.00 0.00 H new ATOM 0 HB3 LEU B 64 -3.361 15.687 -1.482 1.00 0.00 H new ATOM 0 HG LEU B 64 -3.012 17.141 0.247 1.00 0.00 H new ATOM 0 HD11 LEU B 64 -4.912 18.747 0.289 1.00 0.00 H new ATOM 0 HD12 LEU B 64 -4.561 18.144 -1.349 1.00 0.00 H new ATOM 0 HD13 LEU B 64 -5.952 17.502 -0.443 1.00 0.00 H new ATOM 0 HD21 LEU B 64 -4.516 17.418 2.228 1.00 0.00 H new ATOM 0 HD22 LEU B 64 -5.512 16.071 1.628 1.00 0.00 H new ATOM 0 HD23 LEU B 64 -3.827 15.780 2.122 1.00 0.00 H new ATOM 362 N SER B 65 -4.942 14.791 -3.514 1.00 0.00 N ATOM 363 CA SER B 65 -4.938 14.253 -4.869 1.00 0.00 C ATOM 364 C SER B 65 -4.013 13.060 -5.097 1.00 0.00 C ATOM 365 O SER B 65 -3.238 12.660 -4.229 1.00 0.00 O ATOM 366 CB SER B 65 -4.581 15.378 -5.841 1.00 0.00 C ATOM 367 OG SER B 65 -5.460 16.470 -5.665 1.00 0.00 O ATOM 0 H SER B 65 -4.761 15.795 -3.502 1.00 0.00 H new ATOM 0 HA SER B 65 -5.942 13.865 -5.042 1.00 0.00 H new ATOM 0 HB2 SER B 65 -3.553 15.699 -5.676 1.00 0.00 H new ATOM 0 HB3 SER B 65 -4.641 15.015 -6.867 1.00 0.00 H new ATOM 0 HG SER B 65 -5.222 17.186 -6.291 1.00 0.00 H new ATOM 373 N GLU B 66 -4.108 12.489 -6.303 1.00 0.00 N ATOM 374 CA GLU B 66 -3.409 11.274 -6.691 1.00 0.00 C ATOM 375 C GLU B 66 -2.710 11.404 -8.045 1.00 0.00 C ATOM 376 O GLU B 66 -2.855 12.406 -8.745 1.00 0.00 O ATOM 377 CB GLU B 66 -4.408 10.109 -6.712 1.00 0.00 C ATOM 378 CG GLU B 66 -5.784 10.463 -7.285 1.00 0.00 C ATOM 379 CD GLU B 66 -5.716 11.180 -8.632 1.00 0.00 C ATOM 380 OE1 GLU B 66 -5.425 10.495 -9.638 1.00 0.00 O ATOM 381 OE2 GLU B 66 -5.955 12.408 -8.644 1.00 0.00 O ATOM 0 H GLU B 66 -4.688 12.873 -7.049 1.00 0.00 H new ATOM 0 HA GLU B 66 -2.626 11.087 -5.957 1.00 0.00 H new ATOM 0 HB2 GLU B 66 -3.983 9.293 -7.297 1.00 0.00 H new ATOM 0 HB3 GLU B 66 -4.536 9.738 -5.695 1.00 0.00 H new ATOM 0 HG2 GLU B 66 -6.368 9.550 -7.397 1.00 0.00 H new ATOM 0 HG3 GLU B 66 -6.314 11.095 -6.572 1.00 0.00 H new ATOM 388 N SER B 67 -1.945 10.368 -8.401 1.00 0.00 N ATOM 389 CA SER B 67 -1.272 10.233 -9.685 1.00 0.00 C ATOM 390 C SER B 67 -0.939 8.757 -9.909 1.00 0.00 C ATOM 391 O SER B 67 -1.022 7.962 -8.974 1.00 0.00 O ATOM 392 CB SER B 67 0.004 11.076 -9.681 1.00 0.00 C ATOM 393 OG SER B 67 0.613 11.041 -10.955 1.00 0.00 O ATOM 0 H SER B 67 -1.775 9.577 -7.779 1.00 0.00 H new ATOM 0 HA SER B 67 -1.916 10.584 -10.491 1.00 0.00 H new ATOM 0 HB2 SER B 67 -0.232 12.105 -9.410 1.00 0.00 H new ATOM 0 HB3 SER B 67 0.696 10.699 -8.928 1.00 0.00 H new ATOM 0 HG SER B 67 1.428 11.585 -10.943 1.00 0.00 H new ATOM 399 N GLY B 68 -0.560 8.382 -11.136 1.00 0.00 N ATOM 400 CA GLY B 68 -0.191 7.006 -11.446 1.00 0.00 C ATOM 401 C GLY B 68 -0.741 6.533 -12.788 1.00 0.00 C ATOM 402 O GLY B 68 -1.294 7.314 -13.560 1.00 0.00 O ATOM 0 H GLY B 68 -0.502 9.019 -11.930 1.00 0.00 H new ATOM 0 HA2 GLY B 68 0.896 6.919 -11.453 1.00 0.00 H new ATOM 0 HA3 GLY B 68 -0.558 6.350 -10.657 1.00 0.00 H new ATOM 406 N GLU B 69 -0.579 5.233 -13.053 1.00 0.00 N ATOM 407 CA GLU B 69 -0.970 4.587 -14.301 1.00 0.00 C ATOM 408 C GLU B 69 -1.819 3.334 -14.047 1.00 0.00 C ATOM 409 O GLU B 69 -1.912 2.464 -14.911 1.00 0.00 O ATOM 410 CB GLU B 69 0.288 4.244 -15.106 1.00 0.00 C ATOM 411 CG GLU B 69 1.054 5.507 -15.498 1.00 0.00 C ATOM 412 CD GLU B 69 2.282 5.160 -16.336 1.00 0.00 C ATOM 413 OE1 GLU B 69 2.098 4.866 -17.538 1.00 0.00 O ATOM 414 OE2 GLU B 69 3.397 5.193 -15.770 1.00 0.00 O ATOM 0 H GLU B 69 -0.160 4.587 -12.384 1.00 0.00 H new ATOM 0 HA GLU B 69 -1.589 5.277 -14.874 1.00 0.00 H new ATOM 0 HB2 GLU B 69 0.933 3.592 -14.517 1.00 0.00 H new ATOM 0 HB3 GLU B 69 0.009 3.691 -16.003 1.00 0.00 H new ATOM 0 HG2 GLU B 69 0.401 6.174 -16.061 1.00 0.00 H new ATOM 0 HG3 GLU B 69 1.361 6.045 -14.601 1.00 0.00 H new ATOM 421 N SER B 70 -2.435 3.250 -12.861 1.00 0.00 N ATOM 422 CA SER B 70 -3.292 2.151 -12.411 1.00 0.00 C ATOM 423 C SER B 70 -2.504 0.904 -12.000 1.00 0.00 C ATOM 424 O SER B 70 -3.106 -0.078 -11.573 1.00 0.00 O ATOM 425 CB SER B 70 -4.364 1.806 -13.449 1.00 0.00 C ATOM 426 OG SER B 70 -5.110 2.962 -13.774 1.00 0.00 O ATOM 0 H SER B 70 -2.344 3.983 -12.157 1.00 0.00 H new ATOM 0 HA SER B 70 -3.793 2.513 -11.513 1.00 0.00 H new ATOM 0 HB2 SER B 70 -3.896 1.400 -14.346 1.00 0.00 H new ATOM 0 HB3 SER B 70 -5.026 1.034 -13.058 1.00 0.00 H new ATOM 0 HG SER B 70 -5.793 2.735 -14.439 1.00 0.00 H new ATOM 432 N HIS B 71 -1.173 0.929 -12.121 1.00 0.00 N ATOM 433 CA HIS B 71 -0.311 -0.150 -11.652 1.00 0.00 C ATOM 434 C HIS B 71 0.792 0.397 -10.741 1.00 0.00 C ATOM 435 O HIS B 71 1.626 -0.356 -10.242 1.00 0.00 O ATOM 436 CB HIS B 71 0.263 -0.915 -12.846 1.00 0.00 C ATOM 437 CG HIS B 71 1.130 -0.070 -13.740 1.00 0.00 C ATOM 438 ND1 HIS B 71 0.710 0.617 -14.856 1.00 0.00 N ATOM 439 CD2 HIS B 71 2.473 0.151 -13.590 1.00 0.00 C ATOM 440 CE1 HIS B 71 1.786 1.243 -15.368 1.00 0.00 C ATOM 441 NE2 HIS B 71 2.883 0.990 -14.633 1.00 0.00 N ATOM 0 H HIS B 71 -0.665 1.703 -12.549 1.00 0.00 H new ATOM 0 HA HIS B 71 -0.901 -0.848 -11.059 1.00 0.00 H new ATOM 0 HB2 HIS B 71 0.847 -1.759 -12.480 1.00 0.00 H new ATOM 0 HB3 HIS B 71 -0.558 -1.326 -13.433 1.00 0.00 H new ATOM 0 HD2 HIS B 71 3.102 -0.249 -12.809 1.00 0.00 H new ATOM 0 HE1 HIS B 71 1.770 1.865 -16.251 1.00 0.00 H new ATOM 0 HE2 HIS B 71 3.826 1.340 -14.802 1.00 0.00 H new ATOM 449 N ALA B 72 0.785 1.716 -10.533 1.00 0.00 N ATOM 450 CA ALA B 72 1.711 2.430 -9.668 1.00 0.00 C ATOM 451 C ALA B 72 0.971 3.560 -8.942 1.00 0.00 C ATOM 452 O ALA B 72 1.597 4.455 -8.377 1.00 0.00 O ATOM 453 CB ALA B 72 2.862 2.975 -10.514 1.00 0.00 C ATOM 0 H ALA B 72 0.108 2.333 -10.981 1.00 0.00 H new ATOM 0 HA ALA B 72 2.120 1.757 -8.914 1.00 0.00 H new ATOM 0 HB1 ALA B 72 3.562 3.512 -9.874 1.00 0.00 H new ATOM 0 HB2 ALA B 72 3.378 2.148 -11.002 1.00 0.00 H new ATOM 0 HB3 ALA B 72 2.468 3.654 -11.270 1.00 0.00 H new ATOM 459 N LYS B 73 -0.367 3.508 -8.962 1.00 0.00 N ATOM 460 CA LYS B 73 -1.242 4.540 -8.426 1.00 0.00 C ATOM 461 C LYS B 73 -0.954 4.810 -6.951 1.00 0.00 C ATOM 462 O LYS B 73 -0.665 3.886 -6.193 1.00 0.00 O ATOM 463 CB LYS B 73 -2.693 4.087 -8.617 1.00 0.00 C ATOM 464 CG LYS B 73 -3.688 5.239 -8.449 1.00 0.00 C ATOM 465 CD LYS B 73 -3.729 6.111 -9.704 1.00 0.00 C ATOM 466 CE LYS B 73 -4.660 7.302 -9.483 1.00 0.00 C ATOM 467 NZ LYS B 73 -4.774 8.112 -10.710 1.00 0.00 N ATOM 0 H LYS B 73 -0.878 2.722 -9.364 1.00 0.00 H new ATOM 0 HA LYS B 73 -1.065 5.474 -8.959 1.00 0.00 H new ATOM 0 HB2 LYS B 73 -2.808 3.652 -9.610 1.00 0.00 H new ATOM 0 HB3 LYS B 73 -2.924 3.302 -7.897 1.00 0.00 H new ATOM 0 HG2 LYS B 73 -4.682 4.840 -8.246 1.00 0.00 H new ATOM 0 HG3 LYS B 73 -3.406 5.846 -7.589 1.00 0.00 H new ATOM 0 HD2 LYS B 73 -2.726 6.463 -9.945 1.00 0.00 H new ATOM 0 HD3 LYS B 73 -4.073 5.523 -10.554 1.00 0.00 H new ATOM 0 HE2 LYS B 73 -5.646 6.948 -9.183 1.00 0.00 H new ATOM 0 HE3 LYS B 73 -4.281 7.919 -8.668 1.00 0.00 H new ATOM 0 HZ1 LYS B 73 -4.709 9.121 -10.467 1.00 0.00 H new ATOM 0 HZ2 LYS B 73 -4.004 7.863 -11.363 1.00 0.00 H new ATOM 0 HZ3 LYS B 73 -5.689 7.924 -11.166 1.00 0.00 H new ATOM 481 N SER B 74 -1.035 6.084 -6.557 1.00 0.00 N ATOM 482 CA SER B 74 -0.869 6.506 -5.176 1.00 0.00 C ATOM 483 C SER B 74 -1.846 7.636 -4.860 1.00 0.00 C ATOM 484 O SER B 74 -2.338 8.307 -5.763 1.00 0.00 O ATOM 485 CB SER B 74 0.568 6.977 -4.940 1.00 0.00 C ATOM 486 OG SER B 74 1.474 5.913 -5.146 1.00 0.00 O ATOM 0 H SER B 74 -1.220 6.854 -7.200 1.00 0.00 H new ATOM 0 HA SER B 74 -1.075 5.661 -4.519 1.00 0.00 H new ATOM 0 HB2 SER B 74 0.804 7.800 -5.615 1.00 0.00 H new ATOM 0 HB3 SER B 74 0.670 7.359 -3.924 1.00 0.00 H new ATOM 0 HG SER B 74 2.389 6.228 -4.993 1.00 0.00 H new ATOM 492 N PHE B 75 -2.117 7.834 -3.568 1.00 0.00 N ATOM 493 CA PHE B 75 -3.052 8.823 -3.053 1.00 0.00 C ATOM 494 C PHE B 75 -2.466 9.426 -1.787 1.00 0.00 C ATOM 495 O PHE B 75 -1.456 8.930 -1.286 1.00 0.00 O ATOM 496 CB PHE B 75 -4.387 8.142 -2.742 1.00 0.00 C ATOM 497 CG PHE B 75 -4.957 7.359 -3.902 1.00 0.00 C ATOM 498 CD1 PHE B 75 -4.461 6.081 -4.188 1.00 0.00 C ATOM 499 CD2 PHE B 75 -5.975 7.908 -4.693 1.00 0.00 C ATOM 500 CE1 PHE B 75 -4.959 5.362 -5.281 1.00 0.00 C ATOM 501 CE2 PHE B 75 -6.477 7.188 -5.786 1.00 0.00 C ATOM 502 CZ PHE B 75 -5.960 5.921 -6.084 1.00 0.00 C ATOM 0 H PHE B 75 -1.673 7.288 -2.830 1.00 0.00 H new ATOM 0 HA PHE B 75 -3.220 9.609 -3.790 1.00 0.00 H new ATOM 0 HB2 PHE B 75 -4.253 7.471 -1.894 1.00 0.00 H new ATOM 0 HB3 PHE B 75 -5.109 8.900 -2.438 1.00 0.00 H new ATOM 0 HD1 PHE B 75 -3.693 5.649 -3.564 1.00 0.00 H new ATOM 0 HD2 PHE B 75 -6.373 8.885 -4.461 1.00 0.00 H new ATOM 0 HE1 PHE B 75 -4.572 4.379 -5.504 1.00 0.00 H new ATOM 0 HE2 PHE B 75 -7.261 7.610 -6.397 1.00 0.00 H new ATOM 0 HZ PHE B 75 -6.335 5.373 -6.936 1.00 0.00 H new ATOM 512 N VAL B 76 -3.073 10.487 -1.252 1.00 0.00 N ATOM 513 CA VAL B 76 -2.605 10.977 0.034 1.00 0.00 C ATOM 514 C VAL B 76 -3.769 11.467 0.881 1.00 0.00 C ATOM 515 O VAL B 76 -4.831 11.821 0.376 1.00 0.00 O ATOM 516 CB VAL B 76 -1.464 11.993 -0.152 1.00 0.00 C ATOM 517 CG1 VAL B 76 -1.665 12.877 -1.377 1.00 0.00 C ATOM 518 CG2 VAL B 76 -1.235 12.872 1.079 1.00 0.00 C ATOM 0 H VAL B 76 -3.851 10.999 -1.668 1.00 0.00 H new ATOM 0 HA VAL B 76 -2.166 10.158 0.603 1.00 0.00 H new ATOM 0 HB VAL B 76 -0.573 11.384 -0.302 1.00 0.00 H new ATOM 0 HG11 VAL B 76 -0.833 13.576 -1.462 1.00 0.00 H new ATOM 0 HG12 VAL B 76 -1.710 12.255 -2.271 1.00 0.00 H new ATOM 0 HG13 VAL B 76 -2.597 13.434 -1.275 1.00 0.00 H new ATOM 0 HG21 VAL B 76 -0.418 13.566 0.883 1.00 0.00 H new ATOM 0 HG22 VAL B 76 -2.143 13.433 1.299 1.00 0.00 H new ATOM 0 HG23 VAL B 76 -0.981 12.244 1.933 1.00 0.00 H new ATOM 528 N MET B 77 -3.544 11.478 2.192 1.00 0.00 N ATOM 529 CA MET B 77 -4.532 11.819 3.192 1.00 0.00 C ATOM 530 C MET B 77 -3.813 12.605 4.280 1.00 0.00 C ATOM 531 O MET B 77 -2.741 12.206 4.729 1.00 0.00 O ATOM 532 CB MET B 77 -5.118 10.501 3.707 1.00 0.00 C ATOM 533 CG MET B 77 -6.229 10.675 4.728 1.00 0.00 C ATOM 534 SD MET B 77 -7.548 11.797 4.212 1.00 0.00 S ATOM 535 CE MET B 77 -8.910 11.064 5.143 1.00 0.00 C ATOM 0 H MET B 77 -2.637 11.241 2.593 1.00 0.00 H new ATOM 0 HA MET B 77 -5.349 12.432 2.812 1.00 0.00 H new ATOM 0 HB2 MET B 77 -5.502 9.931 2.861 1.00 0.00 H new ATOM 0 HB3 MET B 77 -4.318 9.910 4.153 1.00 0.00 H new ATOM 0 HG2 MET B 77 -6.663 9.699 4.945 1.00 0.00 H new ATOM 0 HG3 MET B 77 -5.797 11.045 5.658 1.00 0.00 H new ATOM 0 HE1 MET B 77 -9.741 11.768 5.186 1.00 0.00 H new ATOM 0 HE2 MET B 77 -9.236 10.148 4.651 1.00 0.00 H new ATOM 0 HE3 MET B 77 -8.577 10.833 6.155 1.00 0.00 H new ATOM 545 N SER B 78 -4.403 13.722 4.704 1.00 0.00 N ATOM 546 CA SER B 78 -3.830 14.556 5.746 1.00 0.00 C ATOM 547 C SER B 78 -4.830 14.732 6.879 1.00 0.00 C ATOM 548 O SER B 78 -5.981 14.309 6.763 1.00 0.00 O ATOM 549 CB SER B 78 -3.402 15.901 5.157 1.00 0.00 C ATOM 550 OG SER B 78 -4.532 16.655 4.781 1.00 0.00 O ATOM 0 H SER B 78 -5.288 14.068 4.333 1.00 0.00 H new ATOM 0 HA SER B 78 -2.944 14.073 6.157 1.00 0.00 H new ATOM 0 HB2 SER B 78 -2.814 16.455 5.889 1.00 0.00 H new ATOM 0 HB3 SER B 78 -2.761 15.738 4.291 1.00 0.00 H new ATOM 0 HG SER B 78 -5.206 16.061 4.389 1.00 0.00 H new ATOM 556 N VAL B 79 -4.403 15.356 7.978 1.00 0.00 N ATOM 557 CA VAL B 79 -5.285 15.564 9.114 1.00 0.00 C ATOM 558 C VAL B 79 -4.951 16.864 9.828 1.00 0.00 C ATOM 559 O VAL B 79 -3.858 17.406 9.678 1.00 0.00 O ATOM 560 CB VAL B 79 -5.164 14.414 10.127 1.00 0.00 C ATOM 561 CG1 VAL B 79 -6.497 14.193 10.837 1.00 0.00 C ATOM 562 CG2 VAL B 79 -4.635 13.105 9.547 1.00 0.00 C ATOM 0 H VAL B 79 -3.459 15.721 8.100 1.00 0.00 H new ATOM 0 HA VAL B 79 -6.302 15.605 8.724 1.00 0.00 H new ATOM 0 HB VAL B 79 -4.407 14.732 10.844 1.00 0.00 H new ATOM 0 HG11 VAL B 79 -6.398 13.376 11.552 1.00 0.00 H new ATOM 0 HG12 VAL B 79 -6.784 15.103 11.364 1.00 0.00 H new ATOM 0 HG13 VAL B 79 -7.263 13.942 10.103 1.00 0.00 H new ATOM 0 HG21 VAL B 79 -4.584 12.353 10.334 1.00 0.00 H new ATOM 0 HG22 VAL B 79 -5.304 12.760 8.758 1.00 0.00 H new ATOM 0 HG23 VAL B 79 -3.639 13.266 9.134 1.00 0.00 H new ATOM 572 N VAL B 80 -5.914 17.352 10.609 1.00 0.00 N ATOM 573 CA VAL B 80 -5.735 18.454 11.533 1.00 0.00 C ATOM 574 C VAL B 80 -6.366 18.044 12.853 1.00 0.00 C ATOM 575 O VAL B 80 -7.586 17.922 12.960 1.00 0.00 O ATOM 576 CB VAL B 80 -6.359 19.749 11.011 1.00 0.00 C ATOM 577 CG1 VAL B 80 -6.183 20.847 12.061 1.00 0.00 C ATOM 578 CG2 VAL B 80 -5.683 20.197 9.715 1.00 0.00 C ATOM 0 H VAL B 80 -6.863 16.977 10.611 1.00 0.00 H new ATOM 0 HA VAL B 80 -4.672 18.660 11.657 1.00 0.00 H new ATOM 0 HB VAL B 80 -7.416 19.569 10.814 1.00 0.00 H new ATOM 0 HG11 VAL B 80 -6.626 21.774 11.696 1.00 0.00 H new ATOM 0 HG12 VAL B 80 -6.677 20.549 12.986 1.00 0.00 H new ATOM 0 HG13 VAL B 80 -5.121 21.002 12.251 1.00 0.00 H new ATOM 0 HG21 VAL B 80 -6.145 21.120 9.364 1.00 0.00 H new ATOM 0 HG22 VAL B 80 -4.622 20.369 9.898 1.00 0.00 H new ATOM 0 HG23 VAL B 80 -5.799 19.422 8.957 1.00 0.00 H new ATOM 588 N VAL B 81 -5.520 17.831 13.855 1.00 0.00 N ATOM 589 CA VAL B 81 -5.946 17.409 15.180 1.00 0.00 C ATOM 590 C VAL B 81 -5.206 18.249 16.215 1.00 0.00 C ATOM 591 O VAL B 81 -4.016 18.503 16.060 1.00 0.00 O ATOM 592 CB VAL B 81 -5.674 15.910 15.359 1.00 0.00 C ATOM 593 CG1 VAL B 81 -4.248 15.546 14.954 1.00 0.00 C ATOM 594 CG2 VAL B 81 -5.925 15.484 16.806 1.00 0.00 C ATOM 0 H VAL B 81 -4.511 17.948 13.767 1.00 0.00 H new ATOM 0 HA VAL B 81 -7.017 17.562 15.309 1.00 0.00 H new ATOM 0 HB VAL B 81 -6.362 15.376 14.704 1.00 0.00 H new ATOM 0 HG11 VAL B 81 -4.092 14.476 15.094 1.00 0.00 H new ATOM 0 HG12 VAL B 81 -4.091 15.801 13.906 1.00 0.00 H new ATOM 0 HG13 VAL B 81 -3.542 16.100 15.572 1.00 0.00 H new ATOM 0 HG21 VAL B 81 -5.726 14.417 16.911 1.00 0.00 H new ATOM 0 HG22 VAL B 81 -5.265 16.043 17.470 1.00 0.00 H new ATOM 0 HG23 VAL B 81 -6.963 15.687 17.070 1.00 0.00 H new ATOM 604 N ASP B 82 -5.908 18.679 17.269 1.00 0.00 N ATOM 605 CA ASP B 82 -5.335 19.518 18.318 1.00 0.00 C ATOM 606 C ASP B 82 -4.730 20.820 17.768 1.00 0.00 C ATOM 607 O ASP B 82 -4.022 21.529 18.479 1.00 0.00 O ATOM 608 CB ASP B 82 -4.329 18.683 19.121 1.00 0.00 C ATOM 609 CG ASP B 82 -3.752 19.439 20.314 1.00 0.00 C ATOM 610 OD1 ASP B 82 -4.554 19.864 21.174 1.00 0.00 O ATOM 611 OD2 ASP B 82 -2.509 19.585 20.354 1.00 0.00 O ATOM 0 H ASP B 82 -6.892 18.452 17.416 1.00 0.00 H new ATOM 0 HA ASP B 82 -6.130 19.847 18.987 1.00 0.00 H new ATOM 0 HB2 ASP B 82 -4.817 17.775 19.474 1.00 0.00 H new ATOM 0 HB3 ASP B 82 -3.515 18.373 18.465 1.00 0.00 H new ATOM 616 N GLY B 83 -5.003 21.140 16.498 1.00 0.00 N ATOM 617 CA GLY B 83 -4.464 22.315 15.827 1.00 0.00 C ATOM 618 C GLY B 83 -3.194 21.978 15.052 1.00 0.00 C ATOM 619 O GLY B 83 -2.712 22.792 14.266 1.00 0.00 O ATOM 0 H GLY B 83 -5.614 20.578 15.904 1.00 0.00 H new ATOM 0 HA2 GLY B 83 -5.211 22.722 15.145 1.00 0.00 H new ATOM 0 HA3 GLY B 83 -4.249 23.090 16.563 1.00 0.00 H new ATOM 623 N GLN B 84 -2.653 20.777 15.275 1.00 0.00 N ATOM 624 CA GLN B 84 -1.479 20.290 14.579 1.00 0.00 C ATOM 625 C GLN B 84 -1.891 19.774 13.200 1.00 0.00 C ATOM 626 O GLN B 84 -3.080 19.650 12.919 1.00 0.00 O ATOM 627 CB GLN B 84 -0.845 19.164 15.401 1.00 0.00 C ATOM 628 CG GLN B 84 -0.468 19.656 16.797 1.00 0.00 C ATOM 629 CD GLN B 84 0.171 18.556 17.633 1.00 0.00 C ATOM 630 OE1 GLN B 84 1.091 17.880 17.185 1.00 0.00 O ATOM 631 NE2 GLN B 84 -0.310 18.366 18.859 1.00 0.00 N ATOM 0 H GLN B 84 -3.029 20.115 15.954 1.00 0.00 H new ATOM 0 HA GLN B 84 -0.753 21.093 14.453 1.00 0.00 H new ATOM 0 HB2 GLN B 84 -1.542 18.330 15.481 1.00 0.00 H new ATOM 0 HB3 GLN B 84 0.043 18.791 14.890 1.00 0.00 H new ATOM 0 HG2 GLN B 84 0.223 20.495 16.712 1.00 0.00 H new ATOM 0 HG3 GLN B 84 -1.359 20.026 17.304 1.00 0.00 H new ATOM 0 HE21 GLN B 84 -1.076 18.946 19.202 1.00 0.00 H new ATOM 0 HE22 GLN B 84 0.087 17.641 19.456 1.00 0.00 H new ATOM 640 N PHE B 85 -0.915 19.475 12.339 1.00 0.00 N ATOM 641 CA PHE B 85 -1.187 18.971 11.000 1.00 0.00 C ATOM 642 C PHE B 85 -0.322 17.751 10.713 1.00 0.00 C ATOM 643 O PHE B 85 0.823 17.676 11.158 1.00 0.00 O ATOM 644 CB PHE B 85 -0.917 20.075 9.976 1.00 0.00 C ATOM 645 CG PHE B 85 -0.983 19.597 8.541 1.00 0.00 C ATOM 646 CD1 PHE B 85 -2.218 19.487 7.888 1.00 0.00 C ATOM 647 CD2 PHE B 85 0.196 19.259 7.861 1.00 0.00 C ATOM 648 CE1 PHE B 85 -2.276 19.035 6.563 1.00 0.00 C ATOM 649 CE2 PHE B 85 0.139 18.811 6.534 1.00 0.00 C ATOM 650 CZ PHE B 85 -1.097 18.700 5.884 1.00 0.00 C ATOM 0 H PHE B 85 0.077 19.576 12.553 1.00 0.00 H new ATOM 0 HA PHE B 85 -2.233 18.672 10.931 1.00 0.00 H new ATOM 0 HB2 PHE B 85 -1.642 20.876 10.117 1.00 0.00 H new ATOM 0 HB3 PHE B 85 0.069 20.501 10.164 1.00 0.00 H new ATOM 0 HD1 PHE B 85 -3.127 19.751 8.407 1.00 0.00 H new ATOM 0 HD2 PHE B 85 1.150 19.344 8.361 1.00 0.00 H new ATOM 0 HE1 PHE B 85 -3.230 18.945 6.065 1.00 0.00 H new ATOM 0 HE2 PHE B 85 1.048 18.551 6.012 1.00 0.00 H new ATOM 0 HZ PHE B 85 -1.141 18.357 4.861 1.00 0.00 H new ATOM 660 N PHE B 86 -0.877 16.795 9.963 1.00 0.00 N ATOM 661 CA PHE B 86 -0.181 15.569 9.598 1.00 0.00 C ATOM 662 C PHE B 86 -0.507 15.167 8.164 1.00 0.00 C ATOM 663 O PHE B 86 -1.475 15.656 7.585 1.00 0.00 O ATOM 664 CB PHE B 86 -0.595 14.462 10.568 1.00 0.00 C ATOM 665 CG PHE B 86 -0.284 14.804 12.006 1.00 0.00 C ATOM 666 CD1 PHE B 86 -1.187 15.563 12.762 1.00 0.00 C ATOM 667 CD2 PHE B 86 0.914 14.365 12.584 1.00 0.00 C ATOM 668 CE1 PHE B 86 -0.886 15.904 14.087 1.00 0.00 C ATOM 669 CE2 PHE B 86 1.208 14.691 13.912 1.00 0.00 C ATOM 670 CZ PHE B 86 0.312 15.462 14.667 1.00 0.00 C ATOM 0 H PHE B 86 -1.826 16.855 9.593 1.00 0.00 H new ATOM 0 HA PHE B 86 0.895 15.732 9.660 1.00 0.00 H new ATOM 0 HB2 PHE B 86 -1.664 14.275 10.466 1.00 0.00 H new ATOM 0 HB3 PHE B 86 -0.083 13.538 10.299 1.00 0.00 H new ATOM 0 HD1 PHE B 86 -2.119 15.886 12.322 1.00 0.00 H new ATOM 0 HD2 PHE B 86 1.610 13.776 12.005 1.00 0.00 H new ATOM 0 HE1 PHE B 86 -1.575 16.506 14.661 1.00 0.00 H new ATOM 0 HE2 PHE B 86 2.129 14.347 14.358 1.00 0.00 H new ATOM 0 HZ PHE B 86 0.544 15.714 15.691 1.00 0.00 H new ATOM 680 N GLU B 87 0.303 14.274 7.591 1.00 0.00 N ATOM 681 CA GLU B 87 0.119 13.798 6.228 1.00 0.00 C ATOM 682 C GLU B 87 0.548 12.334 6.125 1.00 0.00 C ATOM 683 O GLU B 87 1.259 11.830 6.993 1.00 0.00 O ATOM 684 CB GLU B 87 0.931 14.696 5.289 1.00 0.00 C ATOM 685 CG GLU B 87 0.621 14.425 3.816 1.00 0.00 C ATOM 686 CD GLU B 87 1.333 15.436 2.919 1.00 0.00 C ATOM 687 OE1 GLU B 87 2.505 15.174 2.569 1.00 0.00 O ATOM 688 OE2 GLU B 87 0.701 16.463 2.591 1.00 0.00 O ATOM 0 H GLU B 87 1.107 13.862 8.065 1.00 0.00 H new ATOM 0 HA GLU B 87 -0.931 13.848 5.941 1.00 0.00 H new ATOM 0 HB2 GLU B 87 0.720 15.741 5.516 1.00 0.00 H new ATOM 0 HB3 GLU B 87 1.995 14.539 5.469 1.00 0.00 H new ATOM 0 HG2 GLU B 87 0.934 13.415 3.553 1.00 0.00 H new ATOM 0 HG3 GLU B 87 -0.455 14.479 3.650 1.00 0.00 H new ATOM 695 N GLY B 88 0.118 11.649 5.064 1.00 0.00 N ATOM 696 CA GLY B 88 0.431 10.245 4.854 1.00 0.00 C ATOM 697 C GLY B 88 -0.063 9.773 3.492 1.00 0.00 C ATOM 698 O GLY B 88 -1.255 9.542 3.317 1.00 0.00 O ATOM 0 H GLY B 88 -0.458 12.058 4.328 1.00 0.00 H new ATOM 0 HA2 GLY B 88 1.508 10.094 4.926 1.00 0.00 H new ATOM 0 HA3 GLY B 88 -0.028 9.645 5.639 1.00 0.00 H new ATOM 702 N SER B 89 0.845 9.628 2.523 1.00 0.00 N ATOM 703 CA SER B 89 0.493 9.083 1.220 1.00 0.00 C ATOM 704 C SER B 89 0.450 7.555 1.282 1.00 0.00 C ATOM 705 O SER B 89 0.970 6.953 2.221 1.00 0.00 O ATOM 706 CB SER B 89 1.490 9.564 0.164 1.00 0.00 C ATOM 707 OG SER B 89 2.798 9.155 0.500 1.00 0.00 O ATOM 0 H SER B 89 1.828 9.882 2.622 1.00 0.00 H new ATOM 0 HA SER B 89 -0.498 9.438 0.939 1.00 0.00 H new ATOM 0 HB2 SER B 89 1.217 9.164 -0.812 1.00 0.00 H new ATOM 0 HB3 SER B 89 1.451 10.650 0.086 1.00 0.00 H new ATOM 0 HG SER B 89 3.425 9.468 -0.185 1.00 0.00 H new ATOM 713 N GLY B 90 -0.170 6.923 0.281 1.00 0.00 N ATOM 714 CA GLY B 90 -0.295 5.475 0.236 1.00 0.00 C ATOM 715 C GLY B 90 -0.794 4.995 -1.124 1.00 0.00 C ATOM 716 O GLY B 90 -1.136 5.804 -1.985 1.00 0.00 O ATOM 0 H GLY B 90 -0.595 7.403 -0.513 1.00 0.00 H new ATOM 0 HA2 GLY B 90 0.672 5.019 0.451 1.00 0.00 H new ATOM 0 HA3 GLY B 90 -0.983 5.145 1.014 1.00 0.00 H new ATOM 720 N ARG B 91 -0.836 3.673 -1.320 1.00 0.00 N ATOM 721 CA ARG B 91 -1.297 3.069 -2.566 1.00 0.00 C ATOM 722 C ARG B 91 -2.813 3.176 -2.725 1.00 0.00 C ATOM 723 O ARG B 91 -3.330 2.983 -3.823 1.00 0.00 O ATOM 724 CB ARG B 91 -0.916 1.588 -2.580 1.00 0.00 C ATOM 725 CG ARG B 91 0.600 1.397 -2.620 1.00 0.00 C ATOM 726 CD ARG B 91 0.922 -0.096 -2.606 1.00 0.00 C ATOM 727 NE ARG B 91 2.371 -0.328 -2.653 1.00 0.00 N ATOM 728 CZ ARG B 91 3.076 -0.519 -3.772 1.00 0.00 C ATOM 729 NH1 ARG B 91 2.487 -0.497 -4.967 1.00 0.00 N ATOM 730 NH2 ARG B 91 4.387 -0.733 -3.700 1.00 0.00 N ATOM 0 H ARG B 91 -0.550 2.994 -0.615 1.00 0.00 H new ATOM 0 HA ARG B 91 -0.823 3.606 -3.387 1.00 0.00 H new ATOM 0 HB2 ARG B 91 -1.322 1.099 -1.694 1.00 0.00 H new ATOM 0 HB3 ARG B 91 -1.367 1.104 -3.446 1.00 0.00 H new ATOM 0 HG2 ARG B 91 1.013 1.861 -3.516 1.00 0.00 H new ATOM 0 HG3 ARG B 91 1.063 1.888 -1.764 1.00 0.00 H new ATOM 0 HD2 ARG B 91 0.507 -0.552 -1.707 1.00 0.00 H new ATOM 0 HD3 ARG B 91 0.446 -0.581 -3.458 1.00 0.00 H new ATOM 0 HE ARG B 91 2.876 -0.345 -1.767 1.00 0.00 H new ATOM 0 HH11 ARG B 91 1.483 -0.332 -5.038 1.00 0.00 H new ATOM 0 HH12 ARG B 91 3.040 -0.645 -5.811 1.00 0.00 H new ATOM 0 HH21 ARG B 91 4.852 -0.751 -2.792 1.00 0.00 H new ATOM 0 HH22 ARG B 91 4.927 -0.879 -4.553 1.00 0.00 H new ATOM 744 N ASN B 92 -3.517 3.482 -1.635 1.00 0.00 N ATOM 745 CA ASN B 92 -4.968 3.569 -1.595 1.00 0.00 C ATOM 746 C ASN B 92 -5.394 4.495 -0.456 1.00 0.00 C ATOM 747 O ASN B 92 -4.580 4.856 0.394 1.00 0.00 O ATOM 748 CB ASN B 92 -5.562 2.164 -1.429 1.00 0.00 C ATOM 749 CG ASN B 92 -4.947 1.375 -0.279 1.00 0.00 C ATOM 750 OD1 ASN B 92 -3.738 1.177 -0.217 1.00 0.00 O ATOM 751 ND2 ASN B 92 -5.779 0.912 0.649 1.00 0.00 N ATOM 0 H ASN B 92 -3.078 3.680 -0.736 1.00 0.00 H new ATOM 0 HA ASN B 92 -5.343 3.987 -2.529 1.00 0.00 H new ATOM 0 HB2 ASN B 92 -6.636 2.249 -1.267 1.00 0.00 H new ATOM 0 HB3 ASN B 92 -5.423 1.608 -2.356 1.00 0.00 H new ATOM 0 HD21 ASN B 92 -5.416 0.377 1.438 1.00 0.00 H new ATOM 0 HD22 ASN B 92 -6.780 1.092 0.572 1.00 0.00 H new ATOM 758 N LYS B 93 -6.674 4.879 -0.440 1.00 0.00 N ATOM 759 CA LYS B 93 -7.213 5.830 0.527 1.00 0.00 C ATOM 760 C LYS B 93 -7.123 5.307 1.959 1.00 0.00 C ATOM 761 O LYS B 93 -6.795 6.060 2.875 1.00 0.00 O ATOM 762 CB LYS B 93 -8.675 6.120 0.180 1.00 0.00 C ATOM 763 CG LYS B 93 -8.816 6.595 -1.268 1.00 0.00 C ATOM 764 CD LYS B 93 -10.283 6.898 -1.574 1.00 0.00 C ATOM 765 CE LYS B 93 -10.471 7.135 -3.072 1.00 0.00 C ATOM 766 NZ LYS B 93 -10.268 5.892 -3.840 1.00 0.00 N ATOM 0 H LYS B 93 -7.367 4.534 -1.104 1.00 0.00 H new ATOM 0 HA LYS B 93 -6.616 6.741 0.472 1.00 0.00 H new ATOM 0 HB2 LYS B 93 -9.273 5.221 0.330 1.00 0.00 H new ATOM 0 HB3 LYS B 93 -9.068 6.880 0.855 1.00 0.00 H new ATOM 0 HG2 LYS B 93 -8.210 7.487 -1.428 1.00 0.00 H new ATOM 0 HG3 LYS B 93 -8.444 5.830 -1.949 1.00 0.00 H new ATOM 0 HD2 LYS B 93 -10.909 6.067 -1.248 1.00 0.00 H new ATOM 0 HD3 LYS B 93 -10.604 7.777 -1.016 1.00 0.00 H new ATOM 0 HE2 LYS B 93 -11.473 7.521 -3.259 1.00 0.00 H new ATOM 0 HE3 LYS B 93 -9.768 7.895 -3.413 1.00 0.00 H new ATOM 0 HZ1 LYS B 93 -10.703 5.990 -4.780 1.00 0.00 H new ATOM 0 HZ2 LYS B 93 -9.249 5.712 -3.947 1.00 0.00 H new ATOM 0 HZ3 LYS B 93 -10.709 5.096 -3.336 1.00 0.00 H new ATOM 780 N LYS B 94 -7.414 4.016 2.151 1.00 0.00 N ATOM 781 CA LYS B 94 -7.401 3.379 3.463 1.00 0.00 C ATOM 782 C LYS B 94 -5.994 3.415 4.057 1.00 0.00 C ATOM 783 O LYS B 94 -5.823 3.629 5.255 1.00 0.00 O ATOM 784 CB LYS B 94 -7.858 1.922 3.326 1.00 0.00 C ATOM 785 CG LYS B 94 -9.246 1.791 2.685 1.00 0.00 C ATOM 786 CD LYS B 94 -10.388 1.959 3.692 1.00 0.00 C ATOM 787 CE LYS B 94 -10.825 0.611 4.281 1.00 0.00 C ATOM 788 NZ LYS B 94 -9.773 -0.007 5.108 1.00 0.00 N ATOM 0 H LYS B 94 -7.666 3.383 1.392 1.00 0.00 H new ATOM 0 HA LYS B 94 -8.078 3.919 4.125 1.00 0.00 H new ATOM 0 HB2 LYS B 94 -7.132 1.374 2.725 1.00 0.00 H new ATOM 0 HB3 LYS B 94 -7.873 1.457 4.312 1.00 0.00 H new ATOM 0 HG2 LYS B 94 -9.349 2.539 1.899 1.00 0.00 H new ATOM 0 HG3 LYS B 94 -9.330 0.814 2.209 1.00 0.00 H new ATOM 0 HD2 LYS B 94 -10.070 2.622 4.496 1.00 0.00 H new ATOM 0 HD3 LYS B 94 -11.238 2.436 3.203 1.00 0.00 H new ATOM 0 HE2 LYS B 94 -11.721 0.755 4.885 1.00 0.00 H new ATOM 0 HE3 LYS B 94 -11.092 -0.067 3.471 1.00 0.00 H new ATOM 0 HZ1 LYS B 94 -10.179 -0.792 5.657 1.00 0.00 H new ATOM 0 HZ2 LYS B 94 -9.016 -0.369 4.493 1.00 0.00 H new ATOM 0 HZ3 LYS B 94 -9.380 0.703 5.758 1.00 0.00 H new ATOM 802 N LEU B 95 -4.987 3.204 3.204 1.00 0.00 N ATOM 803 CA LEU B 95 -3.592 3.140 3.608 1.00 0.00 C ATOM 804 C LEU B 95 -3.051 4.539 3.897 1.00 0.00 C ATOM 805 O LEU B 95 -2.295 4.724 4.848 1.00 0.00 O ATOM 806 CB LEU B 95 -2.827 2.430 2.484 1.00 0.00 C ATOM 807 CG LEU B 95 -1.416 1.941 2.829 1.00 0.00 C ATOM 808 CD1 LEU B 95 -0.364 3.024 2.615 1.00 0.00 C ATOM 809 CD2 LEU B 95 -1.332 1.389 4.251 1.00 0.00 C ATOM 0 H LEU B 95 -5.127 3.072 2.202 1.00 0.00 H new ATOM 0 HA LEU B 95 -3.472 2.579 4.535 1.00 0.00 H new ATOM 0 HB2 LEU B 95 -3.416 1.573 2.157 1.00 0.00 H new ATOM 0 HB3 LEU B 95 -2.756 3.110 1.635 1.00 0.00 H new ATOM 0 HG LEU B 95 -1.201 1.125 2.139 1.00 0.00 H new ATOM 0 HD11 LEU B 95 0.620 2.632 2.872 1.00 0.00 H new ATOM 0 HD12 LEU B 95 -0.369 3.335 1.570 1.00 0.00 H new ATOM 0 HD13 LEU B 95 -0.590 3.881 3.249 1.00 0.00 H new ATOM 0 HD21 LEU B 95 -0.314 1.054 4.452 1.00 0.00 H new ATOM 0 HD22 LEU B 95 -1.604 2.170 4.961 1.00 0.00 H new ATOM 0 HD23 LEU B 95 -2.018 0.548 4.356 1.00 0.00 H new ATOM 821 N ALA B 96 -3.437 5.524 3.079 1.00 0.00 N ATOM 822 CA ALA B 96 -3.051 6.911 3.302 1.00 0.00 C ATOM 823 C ALA B 96 -3.494 7.376 4.691 1.00 0.00 C ATOM 824 O ALA B 96 -2.695 7.942 5.438 1.00 0.00 O ATOM 825 CB ALA B 96 -3.653 7.801 2.211 1.00 0.00 C ATOM 0 H ALA B 96 -4.019 5.380 2.254 1.00 0.00 H new ATOM 0 HA ALA B 96 -1.965 6.988 3.254 1.00 0.00 H new ATOM 0 HB1 ALA B 96 -3.360 8.837 2.384 1.00 0.00 H new ATOM 0 HB2 ALA B 96 -3.288 7.479 1.236 1.00 0.00 H new ATOM 0 HB3 ALA B 96 -4.740 7.722 2.236 1.00 0.00 H new ATOM 831 N LYS B 97 -4.764 7.145 5.047 1.00 0.00 N ATOM 832 CA LYS B 97 -5.283 7.552 6.348 1.00 0.00 C ATOM 833 C LYS B 97 -4.571 6.815 7.477 1.00 0.00 C ATOM 834 O LYS B 97 -4.317 7.412 8.517 1.00 0.00 O ATOM 835 CB LYS B 97 -6.788 7.295 6.412 1.00 0.00 C ATOM 836 CG LYS B 97 -7.423 8.081 7.560 1.00 0.00 C ATOM 837 CD LYS B 97 -8.848 7.584 7.796 1.00 0.00 C ATOM 838 CE LYS B 97 -9.516 8.356 8.936 1.00 0.00 C ATOM 839 NZ LYS B 97 -10.025 9.663 8.484 1.00 0.00 N ATOM 0 H LYS B 97 -5.446 6.679 4.449 1.00 0.00 H new ATOM 0 HA LYS B 97 -5.097 8.619 6.474 1.00 0.00 H new ATOM 0 HB2 LYS B 97 -7.251 7.582 5.468 1.00 0.00 H new ATOM 0 HB3 LYS B 97 -6.974 6.230 6.547 1.00 0.00 H new ATOM 0 HG2 LYS B 97 -6.831 7.961 8.467 1.00 0.00 H new ATOM 0 HG3 LYS B 97 -7.433 9.145 7.324 1.00 0.00 H new ATOM 0 HD2 LYS B 97 -9.433 7.698 6.883 1.00 0.00 H new ATOM 0 HD3 LYS B 97 -8.831 6.520 8.033 1.00 0.00 H new ATOM 0 HE2 LYS B 97 -10.338 7.766 9.342 1.00 0.00 H new ATOM 0 HE3 LYS B 97 -8.800 8.504 9.744 1.00 0.00 H new ATOM 0 HZ1 LYS B 97 -10.896 9.895 9.003 1.00 0.00 H new ATOM 0 HZ2 LYS B 97 -9.309 10.396 8.665 1.00 0.00 H new ATOM 0 HZ3 LYS B 97 -10.229 9.622 7.465 1.00 0.00 H new ATOM 853 N ALA B 98 -4.246 5.533 7.293 1.00 0.00 N ATOM 854 CA ALA B 98 -3.583 4.764 8.335 1.00 0.00 C ATOM 855 C ALA B 98 -2.188 5.320 8.621 1.00 0.00 C ATOM 856 O ALA B 98 -1.708 5.232 9.749 1.00 0.00 O ATOM 857 CB ALA B 98 -3.499 3.301 7.900 1.00 0.00 C ATOM 0 H ALA B 98 -4.432 5.013 6.435 1.00 0.00 H new ATOM 0 HA ALA B 98 -4.162 4.837 9.256 1.00 0.00 H new ATOM 0 HB1 ALA B 98 -3.003 2.718 8.676 1.00 0.00 H new ATOM 0 HB2 ALA B 98 -4.504 2.911 7.740 1.00 0.00 H new ATOM 0 HB3 ALA B 98 -2.930 3.229 6.973 1.00 0.00 H new ATOM 863 N ARG B 99 -1.535 5.891 7.605 1.00 0.00 N ATOM 864 CA ARG B 99 -0.210 6.473 7.747 1.00 0.00 C ATOM 865 C ARG B 99 -0.284 7.821 8.462 1.00 0.00 C ATOM 866 O ARG B 99 0.439 8.053 9.429 1.00 0.00 O ATOM 867 CB ARG B 99 0.397 6.613 6.353 1.00 0.00 C ATOM 868 CG ARG B 99 1.864 7.030 6.436 1.00 0.00 C ATOM 869 CD ARG B 99 2.435 7.029 5.023 1.00 0.00 C ATOM 870 NE ARG B 99 3.846 7.425 5.006 1.00 0.00 N ATOM 871 CZ ARG B 99 4.533 7.637 3.881 1.00 0.00 C ATOM 872 NH1 ARG B 99 3.945 7.495 2.694 1.00 0.00 N ATOM 873 NH2 ARG B 99 5.815 7.991 3.937 1.00 0.00 N ATOM 0 H ARG B 99 -1.916 5.960 6.662 1.00 0.00 H new ATOM 0 HA ARG B 99 0.422 5.828 8.357 1.00 0.00 H new ATOM 0 HB2 ARG B 99 0.314 5.666 5.819 1.00 0.00 H new ATOM 0 HB3 ARG B 99 -0.163 7.352 5.781 1.00 0.00 H new ATOM 0 HG2 ARG B 99 1.954 8.020 6.883 1.00 0.00 H new ATOM 0 HG3 ARG B 99 2.420 6.342 7.072 1.00 0.00 H new ATOM 0 HD2 ARG B 99 2.331 6.034 4.590 1.00 0.00 H new ATOM 0 HD3 ARG B 99 1.859 7.711 4.398 1.00 0.00 H new ATOM 0 HE ARG B 99 4.327 7.545 5.898 1.00 0.00 H new ATOM 0 HH11 ARG B 99 2.964 7.223 2.640 1.00 0.00 H new ATOM 0 HH12 ARG B 99 4.476 7.659 1.839 1.00 0.00 H new ATOM 0 HH21 ARG B 99 6.275 8.101 4.841 1.00 0.00 H new ATOM 0 HH22 ARG B 99 6.338 8.152 3.076 1.00 0.00 H new ATOM 887 N ALA B 100 -1.157 8.711 7.985 1.00 0.00 N ATOM 888 CA ALA B 100 -1.332 10.031 8.567 1.00 0.00 C ATOM 889 C ALA B 100 -1.915 9.947 9.977 1.00 0.00 C ATOM 890 O ALA B 100 -1.534 10.724 10.849 1.00 0.00 O ATOM 891 CB ALA B 100 -2.260 10.841 7.665 1.00 0.00 C ATOM 0 H ALA B 100 -1.761 8.530 7.183 1.00 0.00 H new ATOM 0 HA ALA B 100 -0.359 10.516 8.644 1.00 0.00 H new ATOM 0 HB1 ALA B 100 -2.402 11.835 8.088 1.00 0.00 H new ATOM 0 HB2 ALA B 100 -1.818 10.929 6.673 1.00 0.00 H new ATOM 0 HB3 ALA B 100 -3.224 10.338 7.589 1.00 0.00 H new ATOM 897 N ALA B 101 -2.837 9.007 10.206 1.00 0.00 N ATOM 898 CA ALA B 101 -3.465 8.828 11.502 1.00 0.00 C ATOM 899 C ALA B 101 -2.476 8.236 12.504 1.00 0.00 C ATOM 900 O ALA B 101 -2.541 8.545 13.691 1.00 0.00 O ATOM 901 CB ALA B 101 -4.678 7.915 11.346 1.00 0.00 C ATOM 0 H ALA B 101 -3.163 8.354 9.494 1.00 0.00 H new ATOM 0 HA ALA B 101 -3.786 9.797 11.883 1.00 0.00 H new ATOM 0 HB1 ALA B 101 -5.156 7.776 12.316 1.00 0.00 H new ATOM 0 HB2 ALA B 101 -5.388 8.368 10.654 1.00 0.00 H new ATOM 0 HB3 ALA B 101 -4.358 6.948 10.957 1.00 0.00 H new ATOM 907 N GLN B 102 -1.558 7.384 12.038 1.00 0.00 N ATOM 908 CA GLN B 102 -0.516 6.843 12.895 1.00 0.00 C ATOM 909 C GLN B 102 0.421 7.968 13.327 1.00 0.00 C ATOM 910 O GLN B 102 0.872 7.984 14.471 1.00 0.00 O ATOM 911 CB GLN B 102 0.214 5.726 12.142 1.00 0.00 C ATOM 912 CG GLN B 102 1.507 5.266 12.823 1.00 0.00 C ATOM 913 CD GLN B 102 2.684 6.199 12.549 1.00 0.00 C ATOM 914 OE1 GLN B 102 2.930 6.581 11.408 1.00 0.00 O ATOM 915 NE2 GLN B 102 3.421 6.574 13.591 1.00 0.00 N ATOM 0 H GLN B 102 -1.521 7.058 11.072 1.00 0.00 H new ATOM 0 HA GLN B 102 -0.940 6.411 13.801 1.00 0.00 H new ATOM 0 HB2 GLN B 102 -0.455 4.872 12.039 1.00 0.00 H new ATOM 0 HB3 GLN B 102 0.447 6.071 11.135 1.00 0.00 H new ATOM 0 HG2 GLN B 102 1.343 5.202 13.899 1.00 0.00 H new ATOM 0 HG3 GLN B 102 1.757 4.263 12.478 1.00 0.00 H new ATOM 0 HE21 GLN B 102 3.190 6.239 14.526 1.00 0.00 H new ATOM 0 HE22 GLN B 102 4.217 7.197 13.455 1.00 0.00 H new ATOM 924 N SER B 103 0.717 8.908 12.423 1.00 0.00 N ATOM 925 CA SER B 103 1.547 10.053 12.769 1.00 0.00 C ATOM 926 C SER B 103 0.798 10.966 13.735 1.00 0.00 C ATOM 927 O SER B 103 1.374 11.442 14.713 1.00 0.00 O ATOM 928 CB SER B 103 1.920 10.828 11.505 1.00 0.00 C ATOM 929 OG SER B 103 2.673 10.009 10.637 1.00 0.00 O ATOM 0 H SER B 103 0.394 8.894 11.455 1.00 0.00 H new ATOM 0 HA SER B 103 2.458 9.697 13.250 1.00 0.00 H new ATOM 0 HB2 SER B 103 1.017 11.172 11.001 1.00 0.00 H new ATOM 0 HB3 SER B 103 2.495 11.715 11.770 1.00 0.00 H new ATOM 0 HG SER B 103 2.078 9.369 10.193 1.00 0.00 H new ATOM 935 N ALA B 104 -0.486 11.210 13.459 1.00 0.00 N ATOM 936 CA ALA B 104 -1.330 12.047 14.292 1.00 0.00 C ATOM 937 C ALA B 104 -1.393 11.498 15.716 1.00 0.00 C ATOM 938 O ALA B 104 -1.229 12.247 16.679 1.00 0.00 O ATOM 939 CB ALA B 104 -2.723 12.111 13.668 1.00 0.00 C ATOM 0 H ALA B 104 -0.965 10.826 12.644 1.00 0.00 H new ATOM 0 HA ALA B 104 -0.912 13.052 14.348 1.00 0.00 H new ATOM 0 HB1 ALA B 104 -3.369 12.737 14.284 1.00 0.00 H new ATOM 0 HB2 ALA B 104 -2.654 12.535 12.666 1.00 0.00 H new ATOM 0 HB3 ALA B 104 -3.141 11.106 13.608 1.00 0.00 H new ATOM 945 N LEU B 105 -1.629 10.191 15.850 1.00 0.00 N ATOM 946 CA LEU B 105 -1.707 9.520 17.137 1.00 0.00 C ATOM 947 C LEU B 105 -0.378 9.649 17.875 1.00 0.00 C ATOM 948 O LEU B 105 -0.340 10.172 18.986 1.00 0.00 O ATOM 949 CB LEU B 105 -2.098 8.058 16.887 1.00 0.00 C ATOM 950 CG LEU B 105 -2.500 7.287 18.150 1.00 0.00 C ATOM 951 CD1 LEU B 105 -3.158 5.976 17.730 1.00 0.00 C ATOM 952 CD2 LEU B 105 -1.306 6.933 19.033 1.00 0.00 C ATOM 0 H LEU B 105 -1.772 9.567 15.056 1.00 0.00 H new ATOM 0 HA LEU B 105 -2.463 9.979 17.774 1.00 0.00 H new ATOM 0 HB2 LEU B 105 -2.927 8.032 16.180 1.00 0.00 H new ATOM 0 HB3 LEU B 105 -1.260 7.546 16.414 1.00 0.00 H new ATOM 0 HG LEU B 105 -3.171 7.931 18.719 1.00 0.00 H new ATOM 0 HD11 LEU B 105 -3.450 5.415 18.618 1.00 0.00 H new ATOM 0 HD12 LEU B 105 -4.041 6.189 17.128 1.00 0.00 H new ATOM 0 HD13 LEU B 105 -2.453 5.386 17.144 1.00 0.00 H new ATOM 0 HD21 LEU B 105 -1.652 6.388 19.912 1.00 0.00 H new ATOM 0 HD22 LEU B 105 -0.610 6.310 18.471 1.00 0.00 H new ATOM 0 HD23 LEU B 105 -0.803 7.847 19.348 1.00 0.00 H new ATOM 964 N ALA B 106 0.713 9.176 17.265 1.00 0.00 N ATOM 965 CA ALA B 106 2.018 9.138 17.909 1.00 0.00 C ATOM 966 C ALA B 106 2.482 10.504 18.420 1.00 0.00 C ATOM 967 O ALA B 106 3.278 10.562 19.356 1.00 0.00 O ATOM 968 CB ALA B 106 3.035 8.564 16.922 1.00 0.00 C ATOM 0 H ALA B 106 0.711 8.811 16.313 1.00 0.00 H new ATOM 0 HA ALA B 106 1.934 8.503 18.791 1.00 0.00 H new ATOM 0 HB1 ALA B 106 4.018 8.530 17.391 1.00 0.00 H new ATOM 0 HB2 ALA B 106 2.735 7.556 16.635 1.00 0.00 H new ATOM 0 HB3 ALA B 106 3.078 9.196 16.035 1.00 0.00 H new ATOM 974 N THR B 107 2.002 11.602 17.825 1.00 0.00 N ATOM 975 CA THR B 107 2.382 12.936 18.274 1.00 0.00 C ATOM 976 C THR B 107 1.395 13.482 19.299 1.00 0.00 C ATOM 977 O THR B 107 1.792 13.838 20.409 1.00 0.00 O ATOM 978 CB THR B 107 2.490 13.878 17.076 1.00 0.00 C ATOM 979 OG1 THR B 107 3.455 13.380 16.175 1.00 0.00 O ATOM 980 CG2 THR B 107 2.930 15.269 17.526 1.00 0.00 C ATOM 0 H THR B 107 1.354 11.589 17.037 1.00 0.00 H new ATOM 0 HA THR B 107 3.355 12.867 18.761 1.00 0.00 H new ATOM 0 HB THR B 107 1.512 13.941 16.598 1.00 0.00 H new ATOM 0 HG1 THR B 107 3.031 12.746 15.559 1.00 0.00 H new ATOM 0 HG21 THR B 107 3.001 15.926 16.659 1.00 0.00 H new ATOM 0 HG22 THR B 107 2.200 15.672 18.228 1.00 0.00 H new ATOM 0 HG23 THR B 107 3.903 15.203 18.013 1.00 0.00 H new ATOM 988 N VAL B 108 0.109 13.554 18.942 1.00 0.00 N ATOM 989 CA VAL B 108 -0.906 14.169 19.791 1.00 0.00 C ATOM 990 C VAL B 108 -1.116 13.380 21.084 1.00 0.00 C ATOM 991 O VAL B 108 -1.484 13.963 22.102 1.00 0.00 O ATOM 992 CB VAL B 108 -2.215 14.269 19.000 1.00 0.00 C ATOM 993 CG1 VAL B 108 -3.343 14.894 19.821 1.00 0.00 C ATOM 994 CG2 VAL B 108 -2.007 15.152 17.769 1.00 0.00 C ATOM 0 H VAL B 108 -0.252 13.189 18.061 1.00 0.00 H new ATOM 0 HA VAL B 108 -0.568 15.165 20.079 1.00 0.00 H new ATOM 0 HB VAL B 108 -2.494 13.251 18.726 1.00 0.00 H new ATOM 0 HG11 VAL B 108 -4.249 14.943 19.217 1.00 0.00 H new ATOM 0 HG12 VAL B 108 -3.529 14.285 20.706 1.00 0.00 H new ATOM 0 HG13 VAL B 108 -3.056 15.900 20.127 1.00 0.00 H new ATOM 0 HG21 VAL B 108 -2.940 15.221 17.209 1.00 0.00 H new ATOM 0 HG22 VAL B 108 -1.698 16.149 18.084 1.00 0.00 H new ATOM 0 HG23 VAL B 108 -1.234 14.717 17.135 1.00 0.00 H new ATOM 1004 N PHE B 109 -0.887 12.064 21.056 1.00 0.00 N ATOM 1005 CA PHE B 109 -1.089 11.224 22.228 1.00 0.00 C ATOM 1006 C PHE B 109 0.209 11.016 22.991 1.00 0.00 C ATOM 1007 O PHE B 109 0.176 10.338 24.010 1.00 0.00 O ATOM 1008 CB PHE B 109 -1.617 9.842 21.834 1.00 0.00 C ATOM 1009 CG PHE B 109 -3.009 9.769 21.244 1.00 0.00 C ATOM 1010 CD1 PHE B 109 -3.640 10.890 20.681 1.00 0.00 C ATOM 1011 CD2 PHE B 109 -3.682 8.540 21.265 1.00 0.00 C ATOM 1012 CE1 PHE B 109 -4.935 10.784 20.162 1.00 0.00 C ATOM 1013 CE2 PHE B 109 -4.965 8.429 20.726 1.00 0.00 C ATOM 1014 CZ PHE B 109 -5.601 9.553 20.187 1.00 0.00 C ATOM 0 H PHE B 109 -0.561 11.562 20.230 1.00 0.00 H new ATOM 0 HA PHE B 109 -1.814 11.742 22.855 1.00 0.00 H new ATOM 0 HB2 PHE B 109 -0.923 9.409 21.113 1.00 0.00 H new ATOM 0 HB3 PHE B 109 -1.593 9.207 22.720 1.00 0.00 H new ATOM 0 HD1 PHE B 109 -3.124 11.838 20.648 1.00 0.00 H new ATOM 0 HD2 PHE B 109 -3.206 7.674 21.700 1.00 0.00 H new ATOM 0 HE1 PHE B 109 -5.421 11.652 19.742 1.00 0.00 H new ATOM 0 HE2 PHE B 109 -5.468 7.473 20.725 1.00 0.00 H new ATOM 0 HZ PHE B 109 -6.603 9.471 19.792 1.00 0.00 H new ATOM 1024 N ASN B 110 1.331 11.579 22.522 1.00 0.00 N ATOM 1025 CA ASN B 110 2.666 11.363 23.074 1.00 0.00 C ATOM 1026 C ASN B 110 3.017 9.874 23.217 1.00 0.00 C ATOM 1027 O ASN B 110 3.944 9.511 23.940 1.00 0.00 O ATOM 1028 CB ASN B 110 2.863 12.203 24.348 1.00 0.00 C ATOM 1029 CG ASN B 110 2.791 11.436 25.664 1.00 0.00 C ATOM 1030 OD1 ASN B 110 3.798 11.262 26.344 1.00 0.00 O ATOM 1031 ND2 ASN B 110 1.603 10.973 26.038 1.00 0.00 N ATOM 0 H ASN B 110 1.330 12.215 21.725 1.00 0.00 H new ATOM 0 HA ASN B 110 3.402 11.726 22.357 1.00 0.00 H new ATOM 0 HB2 ASN B 110 3.833 12.697 24.289 1.00 0.00 H new ATOM 0 HB3 ASN B 110 2.107 12.988 24.364 1.00 0.00 H new ATOM 0 HD21 ASN B 110 1.509 10.456 26.912 1.00 0.00 H new ATOM 0 HD22 ASN B 110 0.785 11.134 25.451 1.00 0.00 H new ATOM 1038 N LEU B 111 2.265 9.013 22.522 1.00 0.00 N ATOM 1039 CA LEU B 111 2.373 7.563 22.603 1.00 0.00 C ATOM 1040 C LEU B 111 2.468 6.977 21.199 1.00 0.00 C ATOM 1041 O LEU B 111 1.476 6.949 20.474 1.00 0.00 O ATOM 1042 CB LEU B 111 1.141 7.010 23.323 1.00 0.00 C ATOM 1043 CG LEU B 111 1.050 7.457 24.783 1.00 0.00 C ATOM 1044 CD1 LEU B 111 -0.377 7.212 25.274 1.00 0.00 C ATOM 1045 CD2 LEU B 111 2.025 6.661 25.650 1.00 0.00 C ATOM 0 H LEU B 111 1.544 9.322 21.870 1.00 0.00 H new ATOM 0 HA LEU B 111 3.270 7.289 23.159 1.00 0.00 H new ATOM 0 HB2 LEU B 111 0.244 7.331 22.794 1.00 0.00 H new ATOM 0 HB3 LEU B 111 1.162 5.921 23.283 1.00 0.00 H new ATOM 0 HG LEU B 111 1.306 8.514 24.855 1.00 0.00 H new ATOM 0 HD11 LEU B 111 -0.462 7.525 26.315 1.00 0.00 H new ATOM 0 HD12 LEU B 111 -1.075 7.786 24.664 1.00 0.00 H new ATOM 0 HD13 LEU B 111 -0.612 6.151 25.194 1.00 0.00 H new ATOM 0 HD21 LEU B 111 1.946 6.993 26.685 1.00 0.00 H new ATOM 0 HD22 LEU B 111 1.783 5.600 25.590 1.00 0.00 H new ATOM 0 HD23 LEU B 111 3.043 6.822 25.294 1.00 0.00 H new ATOM 1057 N HIS B 112 3.657 6.506 20.811 1.00 0.00 N ATOM 1058 CA HIS B 112 3.857 5.918 19.496 1.00 0.00 C ATOM 1059 C HIS B 112 2.973 4.682 19.313 1.00 0.00 C ATOM 1060 O HIS B 112 2.537 4.072 20.291 1.00 0.00 O ATOM 1061 CB HIS B 112 5.334 5.571 19.324 1.00 0.00 C ATOM 1062 CG HIS B 112 5.694 5.173 17.918 1.00 0.00 C ATOM 1063 ND1 HIS B 112 5.552 3.923 17.360 1.00 0.00 N ATOM 1064 CD2 HIS B 112 6.226 5.998 16.965 1.00 0.00 C ATOM 1065 CE1 HIS B 112 6.001 3.997 16.095 1.00 0.00 C ATOM 1066 NE2 HIS B 112 6.418 5.241 15.805 1.00 0.00 N ATOM 0 H HIS B 112 4.493 6.524 21.395 1.00 0.00 H new ATOM 0 HA HIS B 112 3.569 6.637 18.729 1.00 0.00 H new ATOM 0 HB2 HIS B 112 5.938 6.430 19.617 1.00 0.00 H new ATOM 0 HB3 HIS B 112 5.590 4.756 20.001 1.00 0.00 H new ATOM 0 HD1 HIS B 112 5.176 3.094 17.821 1.00 0.00 H new ATOM 0 HD2 HIS B 112 6.456 7.046 17.087 1.00 0.00 H new ATOM 0 HE1 HIS B 112 6.024 3.167 15.404 1.00 0.00 H new ATOM 1074 N LEU B 113 2.709 4.317 18.055 1.00 0.00 N ATOM 1075 CA LEU B 113 1.896 3.159 17.715 1.00 0.00 C ATOM 1076 C LEU B 113 2.580 1.868 18.169 1.00 0.00 C ATOM 1077 O LEU B 113 1.870 1.013 18.741 1.00 0.00 O ATOM 1078 CB LEU B 113 1.635 3.165 16.205 1.00 0.00 C ATOM 1079 CG LEU B 113 0.687 2.044 15.772 1.00 0.00 C ATOM 1080 CD1 LEU B 113 -0.683 2.208 16.425 1.00 0.00 C ATOM 1081 CD2 LEU B 113 0.501 2.101 14.257 1.00 0.00 C ATOM 1082 OXT LEU B 113 3.805 1.748 17.938 1.00 0.00 O ATOM 0 H LEU B 113 3.059 4.824 17.242 1.00 0.00 H new ATOM 0 HA LEU B 113 0.940 3.210 18.236 1.00 0.00 H new ATOM 0 HB2 LEU B 113 1.212 4.127 15.916 1.00 0.00 H new ATOM 0 HB3 LEU B 113 2.582 3.061 15.675 1.00 0.00 H new ATOM 0 HG LEU B 113 1.121 1.092 16.077 1.00 0.00 H new ATOM 0 HD11 LEU B 113 -1.339 1.400 16.102 1.00 0.00 H new ATOM 0 HD12 LEU B 113 -0.575 2.177 17.509 1.00 0.00 H new ATOM 0 HD13 LEU B 113 -1.114 3.165 16.131 1.00 0.00 H new ATOM 0 HD21 LEU B 113 -0.174 1.304 13.943 1.00 0.00 H new ATOM 0 HD22 LEU B 113 0.078 3.066 13.978 1.00 0.00 H new ATOM 0 HD23 LEU B 113 1.466 1.973 13.767 1.00 0.00 H new