USER MOD reduce.3.24.130724 H: found=0, std=0, add=430, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 422 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: A 96 CYS SG : rot 115:sc= 0.336 USER MOD Set 1.2: A 105 CYS SG : rot 147:sc= 0.598 USER MOD Set 1.3: A 110 CYS SG : rot 147:sc= -0.241 USER MOD Set 1.4: A 114 HIS : no HD1:sc= -4.37! C(o=-3.7!,f=-6.1!) USER MOD Set 2.1: A 91 THR OG1 : rot -170:sc= -0.326 USER MOD Set 2.2: A 92 LYS NZ :NH3+ 161:sc= 0.117 (180deg=-0.047) USER MOD Set 3.1: A 88 TYR OH : rot 180:sc= 0 USER MOD Set 3.2: A 93 MET CE :methyl 147:sc= -0.633 (180deg=-2.33!) USER MOD Set 4.1: A 68 CYS SG : rot 123:sc= 0.796 USER MOD Set 4.2: A 69 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 4.3: A 70 HIS : no HD1:sc= -0.0372 K(o=1.1,f=-1.8!) USER MOD Set 4.4: A 76 CYS SG : rot 138:sc=-0.00955 USER MOD Set 4.5: A 82 CYS SG : rot -120:sc= 1.02 USER MOD Set 4.6: A 86 HIS : no HD1:sc= -0.645 K(o=1.1,f=-2.9) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 THR OG1 : rot 180:sc= 0 USER MOD Single : A 77 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 78 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 81 GLN :FLIP amide:sc= -2.21 F(o=-3.4!,f=-2.2) USER MOD Single : A 90 MET CE :methyl 173:sc= -2.84 (180deg=-3.02!) USER MOD Single : A 97 TYR OH : rot -82:sc= 0.0126 USER MOD Single : A 99 TYR OH : rot 180:sc= 0 USER MOD Single : A 100 SER OG : rot 180:sc= 0 USER MOD Single : A 101 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 106 SER OG : rot 180:sc= 0 USER MOD Single : A 107 ASN : amide:sc= 0 K(o=0,f=-1.7) USER MOD Single : A 108 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 66 N GLU A 63 -9.387 1.763 4.880 1.00 0.00 N ATOM 67 CA GLU A 63 -10.225 1.211 3.822 1.00 0.00 C ATOM 68 C GLU A 63 -10.048 -0.301 3.720 1.00 0.00 C ATOM 69 O GLU A 63 -9.205 -0.886 4.400 1.00 0.00 O ATOM 70 CB GLU A 63 -9.889 1.867 2.480 1.00 0.00 C ATOM 71 CG GLU A 63 -8.406 1.848 2.148 1.00 0.00 C ATOM 72 CD GLU A 63 -8.109 2.421 0.776 1.00 0.00 C ATOM 73 OE1 GLU A 63 -7.958 3.657 0.670 1.00 0.00 O ATOM 74 OE2 GLU A 63 -8.027 1.636 -0.191 1.00 0.00 O ATOM 0 HA GLU A 63 -11.265 1.421 4.071 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -10.437 1.356 1.688 1.00 0.00 H new ATOM 0 HB3 GLU A 63 -10.237 2.900 2.493 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -7.861 2.417 2.901 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -8.040 0.823 2.197 1.00 0.00 H new ATOM 81 N LYS A 64 -10.848 -0.928 2.865 1.00 0.00 N ATOM 82 CA LYS A 64 -10.781 -2.372 2.671 1.00 0.00 C ATOM 83 C LYS A 64 -9.469 -2.771 2.005 1.00 0.00 C ATOM 84 O LYS A 64 -9.198 -3.955 1.802 1.00 0.00 O ATOM 85 CB LYS A 64 -11.962 -2.849 1.823 1.00 0.00 C ATOM 86 CG LYS A 64 -13.299 -2.280 2.267 1.00 0.00 C ATOM 87 CD LYS A 64 -14.453 -2.905 1.500 1.00 0.00 C ATOM 88 CE LYS A 64 -14.793 -4.287 2.035 1.00 0.00 C ATOM 89 NZ LYS A 64 -15.907 -4.918 1.273 1.00 0.00 N ATOM 0 H LYS A 64 -11.551 -0.459 2.295 1.00 0.00 H new ATOM 0 HA LYS A 64 -10.830 -2.848 3.651 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -11.787 -2.573 0.783 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -12.009 -3.937 1.861 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -13.433 -2.455 3.335 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -13.304 -1.200 2.117 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -15.329 -2.261 1.570 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -14.193 -2.976 0.444 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -13.910 -4.924 1.982 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -15.069 -4.212 3.087 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -16.109 -5.859 1.668 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -16.757 -4.323 1.344 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -15.634 -5.014 0.274 1.00 0.00 H new ATOM 103 N THR A 65 -8.655 -1.776 1.667 1.00 0.00 N ATOM 104 CA THR A 65 -7.371 -2.023 1.023 1.00 0.00 C ATOM 105 C THR A 65 -6.755 -3.330 1.509 1.00 0.00 C ATOM 106 O THR A 65 -6.224 -4.110 0.718 1.00 0.00 O ATOM 107 CB THR A 65 -6.380 -0.873 1.286 1.00 0.00 C ATOM 108 OG1 THR A 65 -5.122 -1.160 0.666 1.00 0.00 O ATOM 109 CG2 THR A 65 -6.179 -0.663 2.779 1.00 0.00 C ATOM 0 H THR A 65 -8.863 -0.791 1.829 1.00 0.00 H new ATOM 0 HA THR A 65 -7.562 -2.090 -0.048 1.00 0.00 H new ATOM 0 HB THR A 65 -6.795 0.040 0.860 1.00 0.00 H new ATOM 0 HG1 THR A 65 -4.498 -0.424 0.836 1.00 0.00 H new ATOM 0 HG21 THR A 65 -5.475 0.154 2.940 1.00 0.00 H new ATOM 0 HG22 THR A 65 -7.134 -0.416 3.244 1.00 0.00 H new ATOM 0 HG23 THR A 65 -5.784 -1.576 3.225 1.00 0.00 H new ATOM 117 N VAL A 66 -6.831 -3.565 2.816 1.00 0.00 N ATOM 118 CA VAL A 66 -6.283 -4.780 3.407 1.00 0.00 C ATOM 119 C VAL A 66 -7.299 -5.916 3.371 1.00 0.00 C ATOM 120 O VAL A 66 -8.494 -5.700 3.571 1.00 0.00 O ATOM 121 CB VAL A 66 -5.843 -4.545 4.864 1.00 0.00 C ATOM 122 CG1 VAL A 66 -5.684 -5.870 5.594 1.00 0.00 C ATOM 123 CG2 VAL A 66 -4.550 -3.745 4.908 1.00 0.00 C ATOM 0 H VAL A 66 -7.267 -2.930 3.485 1.00 0.00 H new ATOM 0 HA VAL A 66 -5.413 -5.057 2.812 1.00 0.00 H new ATOM 0 HB VAL A 66 -6.617 -3.969 5.370 1.00 0.00 H new ATOM 0 HG11 VAL A 66 -5.373 -5.684 6.622 1.00 0.00 H new ATOM 0 HG12 VAL A 66 -6.635 -6.402 5.594 1.00 0.00 H new ATOM 0 HG13 VAL A 66 -4.930 -6.475 5.090 1.00 0.00 H new ATOM 0 HG21 VAL A 66 -4.254 -3.588 5.945 1.00 0.00 H new ATOM 0 HG22 VAL A 66 -3.765 -4.292 4.386 1.00 0.00 H new ATOM 0 HG23 VAL A 66 -4.703 -2.780 4.425 1.00 0.00 H new ATOM 133 N VAL A 67 -6.815 -7.127 3.114 1.00 0.00 N ATOM 134 CA VAL A 67 -7.681 -8.299 3.053 1.00 0.00 C ATOM 135 C VAL A 67 -7.919 -8.879 4.443 1.00 0.00 C ATOM 136 O VAL A 67 -6.974 -9.173 5.176 1.00 0.00 O ATOM 137 CB VAL A 67 -7.083 -9.392 2.148 1.00 0.00 C ATOM 138 CG1 VAL A 67 -7.705 -10.744 2.461 1.00 0.00 C ATOM 139 CG2 VAL A 67 -7.276 -9.034 0.682 1.00 0.00 C ATOM 0 H VAL A 67 -5.828 -7.322 2.945 1.00 0.00 H new ATOM 0 HA VAL A 67 -8.631 -7.969 2.632 1.00 0.00 H new ATOM 0 HB VAL A 67 -6.013 -9.457 2.345 1.00 0.00 H new ATOM 0 HG11 VAL A 67 -7.270 -11.504 1.812 1.00 0.00 H new ATOM 0 HG12 VAL A 67 -7.510 -11.002 3.502 1.00 0.00 H new ATOM 0 HG13 VAL A 67 -8.781 -10.697 2.294 1.00 0.00 H new ATOM 0 HG21 VAL A 67 -6.847 -9.817 0.057 1.00 0.00 H new ATOM 0 HG22 VAL A 67 -8.341 -8.940 0.467 1.00 0.00 H new ATOM 0 HG23 VAL A 67 -6.778 -8.088 0.470 1.00 0.00 H new ATOM 149 N CYS A 68 -9.188 -9.042 4.800 1.00 0.00 N ATOM 150 CA CYS A 68 -9.552 -9.588 6.102 1.00 0.00 C ATOM 151 C CYS A 68 -8.671 -10.782 6.458 1.00 0.00 C ATOM 152 O CYS A 68 -8.378 -11.626 5.610 1.00 0.00 O ATOM 153 CB CYS A 68 -11.024 -10.006 6.110 1.00 0.00 C ATOM 154 SG CYS A 68 -11.677 -10.400 7.765 1.00 0.00 S ATOM 0 H CYS A 68 -9.982 -8.804 4.206 1.00 0.00 H new ATOM 0 HA CYS A 68 -9.398 -8.810 6.850 1.00 0.00 H new ATOM 0 HB2 CYS A 68 -11.621 -9.203 5.677 1.00 0.00 H new ATOM 0 HB3 CYS A 68 -11.147 -10.877 5.466 1.00 0.00 H new ATOM 0 HG CYS A 68 -12.711 -9.652 8.013 1.00 0.00 H new ATOM 159 N LYS A 69 -8.252 -10.847 7.717 1.00 0.00 N ATOM 160 CA LYS A 69 -7.406 -11.938 8.187 1.00 0.00 C ATOM 161 C LYS A 69 -8.251 -13.112 8.670 1.00 0.00 C ATOM 162 O LYS A 69 -7.789 -14.254 8.691 1.00 0.00 O ATOM 163 CB LYS A 69 -6.495 -11.453 9.317 1.00 0.00 C ATOM 164 CG LYS A 69 -7.250 -10.927 10.524 1.00 0.00 C ATOM 165 CD LYS A 69 -6.313 -10.279 11.530 1.00 0.00 C ATOM 166 CE LYS A 69 -6.061 -8.817 11.195 1.00 0.00 C ATOM 167 NZ LYS A 69 -7.159 -7.938 11.683 1.00 0.00 N ATOM 0 H LYS A 69 -8.485 -10.157 8.431 1.00 0.00 H new ATOM 0 HA LYS A 69 -6.792 -12.274 7.352 1.00 0.00 H new ATOM 0 HB2 LYS A 69 -5.852 -12.275 9.631 1.00 0.00 H new ATOM 0 HB3 LYS A 69 -5.844 -10.666 8.935 1.00 0.00 H new ATOM 0 HG2 LYS A 69 -7.995 -10.201 10.200 1.00 0.00 H new ATOM 0 HG3 LYS A 69 -7.789 -11.745 11.002 1.00 0.00 H new ATOM 0 HD2 LYS A 69 -6.741 -10.356 12.530 1.00 0.00 H new ATOM 0 HD3 LYS A 69 -5.366 -10.818 11.546 1.00 0.00 H new ATOM 0 HE2 LYS A 69 -5.118 -8.500 11.640 1.00 0.00 H new ATOM 0 HE3 LYS A 69 -5.958 -8.704 10.116 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 -6.949 -6.950 11.435 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 -8.055 -8.224 11.240 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 -7.241 -8.026 12.716 1.00 0.00 H new ATOM 181 N HIS A 70 -9.490 -12.826 9.055 1.00 0.00 N ATOM 182 CA HIS A 70 -10.400 -13.860 9.535 1.00 0.00 C ATOM 183 C HIS A 70 -10.973 -14.662 8.371 1.00 0.00 C ATOM 184 O HIS A 70 -10.865 -15.888 8.337 1.00 0.00 O ATOM 185 CB HIS A 70 -11.535 -13.233 10.346 1.00 0.00 C ATOM 186 CG HIS A 70 -11.064 -12.255 11.378 1.00 0.00 C ATOM 187 ND1 HIS A 70 -10.494 -11.041 11.060 1.00 0.00 N ATOM 188 CD2 HIS A 70 -11.084 -12.317 12.730 1.00 0.00 C ATOM 189 CE1 HIS A 70 -10.181 -10.399 12.171 1.00 0.00 C ATOM 190 NE2 HIS A 70 -10.529 -11.151 13.199 1.00 0.00 N ATOM 0 H HIS A 70 -9.887 -11.887 9.044 1.00 0.00 H new ATOM 0 HA HIS A 70 -9.836 -14.537 10.177 1.00 0.00 H new ATOM 0 HB2 HIS A 70 -12.221 -12.729 9.666 1.00 0.00 H new ATOM 0 HB3 HIS A 70 -12.099 -14.025 10.839 1.00 0.00 H new ATOM 0 HD2 HIS A 70 -11.465 -13.131 13.328 1.00 0.00 H new ATOM 0 HE1 HIS A 70 -9.719 -9.425 12.229 1.00 0.00 H new ATOM 0 HE2 HIS A 70 -10.406 -10.906 14.181 1.00 0.00 H new ATOM 198 N TRP A 71 -11.583 -13.963 7.421 1.00 0.00 N ATOM 199 CA TRP A 71 -12.174 -14.611 6.256 1.00 0.00 C ATOM 200 C TRP A 71 -11.185 -15.573 5.607 1.00 0.00 C ATOM 201 O TRP A 71 -11.570 -16.632 5.108 1.00 0.00 O ATOM 202 CB TRP A 71 -12.627 -13.563 5.238 1.00 0.00 C ATOM 203 CG TRP A 71 -12.692 -14.086 3.835 1.00 0.00 C ATOM 204 CD1 TRP A 71 -13.735 -14.750 3.255 1.00 0.00 C ATOM 205 CD2 TRP A 71 -11.670 -13.992 2.837 1.00 0.00 C ATOM 206 NE1 TRP A 71 -13.424 -15.073 1.957 1.00 0.00 N ATOM 207 CE2 TRP A 71 -12.163 -14.618 1.675 1.00 0.00 C ATOM 208 CE3 TRP A 71 -10.388 -13.437 2.810 1.00 0.00 C ATOM 209 CZ2 TRP A 71 -11.417 -14.705 0.503 1.00 0.00 C ATOM 210 CZ3 TRP A 71 -9.648 -13.524 1.646 1.00 0.00 C ATOM 211 CH2 TRP A 71 -10.164 -14.153 0.505 1.00 0.00 C ATOM 0 H TRP A 71 -11.681 -12.948 7.434 1.00 0.00 H new ATOM 0 HA TRP A 71 -13.041 -15.181 6.590 1.00 0.00 H new ATOM 0 HB2 TRP A 71 -13.610 -13.190 5.525 1.00 0.00 H new ATOM 0 HB3 TRP A 71 -11.942 -12.716 5.271 1.00 0.00 H new ATOM 0 HD1 TRP A 71 -14.668 -14.986 3.745 1.00 0.00 H new ATOM 0 HE1 TRP A 71 -14.033 -15.571 1.308 1.00 0.00 H new ATOM 0 HE3 TRP A 71 -9.982 -12.948 3.684 1.00 0.00 H new ATOM 0 HZ2 TRP A 71 -11.813 -15.191 -0.377 1.00 0.00 H new ATOM 0 HZ3 TRP A 71 -8.655 -13.100 1.615 1.00 0.00 H new ATOM 0 HH2 TRP A 71 -9.562 -14.203 -0.390 1.00 0.00 H new ATOM 222 N LEU A 72 -9.910 -15.201 5.619 1.00 0.00 N ATOM 223 CA LEU A 72 -8.865 -16.032 5.032 1.00 0.00 C ATOM 224 C LEU A 72 -9.005 -17.483 5.482 1.00 0.00 C ATOM 225 O LEU A 72 -8.946 -18.404 4.668 1.00 0.00 O ATOM 226 CB LEU A 72 -7.484 -15.498 5.418 1.00 0.00 C ATOM 227 CG LEU A 72 -6.989 -14.286 4.628 1.00 0.00 C ATOM 228 CD1 LEU A 72 -5.833 -13.613 5.352 1.00 0.00 C ATOM 229 CD2 LEU A 72 -6.573 -14.699 3.223 1.00 0.00 C ATOM 0 H LEU A 72 -9.575 -14.329 6.029 1.00 0.00 H new ATOM 0 HA LEU A 72 -8.973 -15.995 3.948 1.00 0.00 H new ATOM 0 HB2 LEU A 72 -7.501 -15.235 6.476 1.00 0.00 H new ATOM 0 HB3 LEU A 72 -6.759 -16.304 5.301 1.00 0.00 H new ATOM 0 HG LEU A 72 -7.807 -13.570 4.548 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -5.494 -12.753 4.775 1.00 0.00 H new ATOM 0 HD12 LEU A 72 -6.164 -13.282 6.337 1.00 0.00 H new ATOM 0 HD13 LEU A 72 -5.012 -14.321 5.464 1.00 0.00 H new ATOM 0 HD21 LEU A 72 -6.223 -13.824 2.675 1.00 0.00 H new ATOM 0 HD22 LEU A 72 -5.771 -15.434 3.282 1.00 0.00 H new ATOM 0 HD23 LEU A 72 -7.427 -15.135 2.704 1.00 0.00 H new ATOM 241 N ARG A 73 -9.194 -17.677 6.783 1.00 0.00 N ATOM 242 CA ARG A 73 -9.345 -19.016 7.341 1.00 0.00 C ATOM 243 C ARG A 73 -10.813 -19.331 7.610 1.00 0.00 C ATOM 244 O ARG A 73 -11.134 -20.258 8.353 1.00 0.00 O ATOM 245 CB ARG A 73 -8.539 -19.145 8.635 1.00 0.00 C ATOM 246 CG ARG A 73 -7.072 -18.780 8.478 1.00 0.00 C ATOM 247 CD ARG A 73 -6.836 -17.299 8.732 1.00 0.00 C ATOM 248 NE ARG A 73 -7.210 -16.910 10.088 1.00 0.00 N ATOM 249 CZ ARG A 73 -6.391 -17.001 11.131 1.00 0.00 C ATOM 250 NH1 ARG A 73 -5.159 -17.465 10.972 1.00 0.00 N ATOM 251 NH2 ARG A 73 -6.805 -16.626 12.335 1.00 0.00 N ATOM 0 H ARG A 73 -9.246 -16.925 7.470 1.00 0.00 H new ATOM 0 HA ARG A 73 -8.966 -19.732 6.611 1.00 0.00 H new ATOM 0 HB2 ARG A 73 -8.985 -18.504 9.396 1.00 0.00 H new ATOM 0 HB3 ARG A 73 -8.613 -20.170 8.998 1.00 0.00 H new ATOM 0 HG2 ARG A 73 -6.473 -19.369 9.172 1.00 0.00 H new ATOM 0 HG3 ARG A 73 -6.738 -19.036 7.472 1.00 0.00 H new ATOM 0 HD2 ARG A 73 -5.784 -17.066 8.565 1.00 0.00 H new ATOM 0 HD3 ARG A 73 -7.410 -16.712 8.015 1.00 0.00 H new ATOM 0 HE ARG A 73 -8.151 -16.549 10.244 1.00 0.00 H new ATOM 0 HH11 ARG A 73 -4.838 -17.753 10.048 1.00 0.00 H new ATOM 0 HH12 ARG A 73 -4.532 -17.534 11.774 1.00 0.00 H new ATOM 0 HH21 ARG A 73 -7.752 -16.268 12.460 1.00 0.00 H new ATOM 0 HH22 ARG A 73 -6.176 -16.696 13.135 1.00 0.00 H new ATOM 265 N GLY A 74 -11.702 -18.551 7.001 1.00 0.00 N ATOM 266 CA GLY A 74 -13.125 -18.763 7.188 1.00 0.00 C ATOM 267 C GLY A 74 -13.549 -18.608 8.635 1.00 0.00 C ATOM 268 O GLY A 74 -14.201 -19.490 9.197 1.00 0.00 O ATOM 0 H GLY A 74 -11.462 -17.777 6.382 1.00 0.00 H new ATOM 0 HA2 GLY A 74 -13.679 -18.054 6.572 1.00 0.00 H new ATOM 0 HA3 GLY A 74 -13.389 -19.762 6.840 1.00 0.00 H new ATOM 272 N LEU A 75 -13.178 -17.486 9.242 1.00 0.00 N ATOM 273 CA LEU A 75 -13.523 -17.219 10.634 1.00 0.00 C ATOM 274 C LEU A 75 -14.209 -15.864 10.774 1.00 0.00 C ATOM 275 O LEU A 75 -14.162 -15.239 11.834 1.00 0.00 O ATOM 276 CB LEU A 75 -12.268 -17.261 11.507 1.00 0.00 C ATOM 277 CG LEU A 75 -11.390 -18.504 11.362 1.00 0.00 C ATOM 278 CD1 LEU A 75 -10.094 -18.336 12.139 1.00 0.00 C ATOM 279 CD2 LEU A 75 -12.139 -19.743 11.831 1.00 0.00 C ATOM 0 H LEU A 75 -12.638 -16.747 8.792 1.00 0.00 H new ATOM 0 HA LEU A 75 -14.216 -17.992 10.967 1.00 0.00 H new ATOM 0 HB2 LEU A 75 -11.662 -16.384 11.279 1.00 0.00 H new ATOM 0 HB3 LEU A 75 -12.572 -17.176 12.550 1.00 0.00 H new ATOM 0 HG LEU A 75 -11.143 -18.630 10.308 1.00 0.00 H new ATOM 0 HD11 LEU A 75 -9.482 -19.231 12.024 1.00 0.00 H new ATOM 0 HD12 LEU A 75 -9.550 -17.473 11.756 1.00 0.00 H new ATOM 0 HD13 LEU A 75 -10.320 -18.184 13.195 1.00 0.00 H new ATOM 0 HD21 LEU A 75 -11.499 -20.618 11.721 1.00 0.00 H new ATOM 0 HD22 LEU A 75 -12.416 -19.626 12.879 1.00 0.00 H new ATOM 0 HD23 LEU A 75 -13.039 -19.873 11.230 1.00 0.00 H new ATOM 291 N CYS A 76 -14.849 -15.416 9.699 1.00 0.00 N ATOM 292 CA CYS A 76 -15.547 -14.136 9.702 1.00 0.00 C ATOM 293 C CYS A 76 -17.043 -14.332 9.475 1.00 0.00 C ATOM 294 O CYS A 76 -17.458 -15.205 8.711 1.00 0.00 O ATOM 295 CB CYS A 76 -14.973 -13.216 8.623 1.00 0.00 C ATOM 296 SG CYS A 76 -15.330 -11.449 8.886 1.00 0.00 S ATOM 0 H CYS A 76 -14.899 -15.921 8.814 1.00 0.00 H new ATOM 0 HA CYS A 76 -15.403 -13.674 10.679 1.00 0.00 H new ATOM 0 HB2 CYS A 76 -13.893 -13.355 8.579 1.00 0.00 H new ATOM 0 HB3 CYS A 76 -15.373 -13.516 7.654 1.00 0.00 H new ATOM 0 HG CYS A 76 -14.269 -10.747 8.618 1.00 0.00 H new ATOM 301 N LYS A 77 -17.850 -13.514 10.143 1.00 0.00 N ATOM 302 CA LYS A 77 -19.300 -13.595 10.014 1.00 0.00 C ATOM 303 C LYS A 77 -19.882 -12.258 9.568 1.00 0.00 C ATOM 304 O LYS A 77 -20.986 -11.885 9.966 1.00 0.00 O ATOM 305 CB LYS A 77 -19.928 -14.018 11.344 1.00 0.00 C ATOM 306 CG LYS A 77 -21.080 -14.996 11.189 1.00 0.00 C ATOM 307 CD LYS A 77 -22.418 -14.278 11.143 1.00 0.00 C ATOM 308 CE LYS A 77 -22.778 -13.683 12.496 1.00 0.00 C ATOM 309 NZ LYS A 77 -23.598 -12.448 12.358 1.00 0.00 N ATOM 0 H LYS A 77 -17.524 -12.787 10.780 1.00 0.00 H new ATOM 0 HA LYS A 77 -19.531 -14.343 9.256 1.00 0.00 H new ATOM 0 HB2 LYS A 77 -19.160 -14.471 11.971 1.00 0.00 H new ATOM 0 HB3 LYS A 77 -20.284 -13.130 11.867 1.00 0.00 H new ATOM 0 HG2 LYS A 77 -20.946 -15.576 10.276 1.00 0.00 H new ATOM 0 HG3 LYS A 77 -21.073 -15.702 12.019 1.00 0.00 H new ATOM 0 HD2 LYS A 77 -22.382 -13.487 10.394 1.00 0.00 H new ATOM 0 HD3 LYS A 77 -23.196 -14.975 10.832 1.00 0.00 H new ATOM 0 HE2 LYS A 77 -23.327 -14.420 13.082 1.00 0.00 H new ATOM 0 HE3 LYS A 77 -21.865 -13.454 13.046 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 -23.823 -12.073 13.302 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 -23.065 -11.735 11.820 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 -24.481 -12.672 11.855 1.00 0.00 H new ATOM 323 N LYS A 78 -19.133 -11.539 8.738 1.00 0.00 N ATOM 324 CA LYS A 78 -19.575 -10.244 8.234 1.00 0.00 C ATOM 325 C LYS A 78 -19.821 -10.300 6.730 1.00 0.00 C ATOM 326 O LYS A 78 -20.855 -9.847 6.243 1.00 0.00 O ATOM 327 CB LYS A 78 -18.535 -9.168 8.553 1.00 0.00 C ATOM 328 CG LYS A 78 -18.066 -9.184 9.997 1.00 0.00 C ATOM 329 CD LYS A 78 -17.094 -8.050 10.280 1.00 0.00 C ATOM 330 CE LYS A 78 -17.048 -7.713 11.763 1.00 0.00 C ATOM 331 NZ LYS A 78 -16.344 -8.763 12.549 1.00 0.00 N ATOM 0 H LYS A 78 -18.216 -11.832 8.400 1.00 0.00 H new ATOM 0 HA LYS A 78 -20.513 -9.991 8.728 1.00 0.00 H new ATOM 0 HB2 LYS A 78 -17.674 -9.302 7.899 1.00 0.00 H new ATOM 0 HB3 LYS A 78 -18.957 -8.189 8.328 1.00 0.00 H new ATOM 0 HG2 LYS A 78 -18.926 -9.101 10.661 1.00 0.00 H new ATOM 0 HG3 LYS A 78 -17.586 -10.138 10.214 1.00 0.00 H new ATOM 0 HD2 LYS A 78 -16.097 -8.330 9.938 1.00 0.00 H new ATOM 0 HD3 LYS A 78 -17.389 -7.167 9.714 1.00 0.00 H new ATOM 0 HE2 LYS A 78 -16.545 -6.756 11.902 1.00 0.00 H new ATOM 0 HE3 LYS A 78 -18.064 -7.597 12.141 1.00 0.00 H new ATOM 0 HZ1 LYS A 78 -16.334 -8.496 13.554 1.00 0.00 H new ATOM 0 HZ2 LYS A 78 -16.839 -9.671 12.437 1.00 0.00 H new ATOM 0 HZ3 LYS A 78 -15.367 -8.857 12.206 1.00 0.00 H new ATOM 345 N GLY A 79 -18.862 -10.861 5.999 1.00 0.00 N ATOM 346 CA GLY A 79 -18.995 -10.968 4.558 1.00 0.00 C ATOM 347 C GLY A 79 -18.905 -9.621 3.867 1.00 0.00 C ATOM 348 O GLY A 79 -17.841 -9.003 3.834 1.00 0.00 O ATOM 0 H GLY A 79 -17.996 -11.243 6.379 1.00 0.00 H new ATOM 0 HA2 GLY A 79 -18.215 -11.624 4.172 1.00 0.00 H new ATOM 0 HA3 GLY A 79 -19.951 -11.433 4.318 1.00 0.00 H new ATOM 352 N ASP A 80 -20.023 -9.167 3.311 1.00 0.00 N ATOM 353 CA ASP A 80 -20.066 -7.886 2.617 1.00 0.00 C ATOM 354 C ASP A 80 -20.091 -6.729 3.611 1.00 0.00 C ATOM 355 O ASP A 80 -19.919 -5.571 3.233 1.00 0.00 O ATOM 356 CB ASP A 80 -21.291 -7.817 1.704 1.00 0.00 C ATOM 357 CG ASP A 80 -21.048 -8.469 0.357 1.00 0.00 C ATOM 358 OD1 ASP A 80 -19.895 -8.429 -0.122 1.00 0.00 O ATOM 359 OD2 ASP A 80 -22.010 -9.019 -0.218 1.00 0.00 O ATOM 0 H ASP A 80 -20.912 -9.668 3.328 1.00 0.00 H new ATOM 0 HA ASP A 80 -19.165 -7.800 2.010 1.00 0.00 H new ATOM 0 HB2 ASP A 80 -22.133 -8.305 2.194 1.00 0.00 H new ATOM 0 HB3 ASP A 80 -21.570 -6.774 1.554 1.00 0.00 H new ATOM 364 N GLN A 81 -20.306 -7.053 4.882 1.00 0.00 N ATOM 365 CA GLN A 81 -20.355 -6.040 5.930 1.00 0.00 C ATOM 366 C GLN A 81 -18.962 -5.765 6.486 1.00 0.00 C ATOM 367 O GLN A 81 -18.701 -4.692 7.032 1.00 0.00 O ATOM 368 CB GLN A 81 -21.289 -6.486 7.056 1.00 0.00 C ATOM 369 CG GLN A 81 -22.755 -6.518 6.655 1.00 0.00 C ATOM 370 CD GLN A 81 -23.063 -7.617 5.657 1.00 0.00 C ATOM 371 OE1 GLN A 81 -23.099 -8.856 6.133 1.00 0.00 O flip ATOM 372 NE2 GLN A 81 -23.266 -7.355 4.471 1.00 0.00 N flip ATOM 0 H GLN A 81 -20.449 -8.008 5.211 1.00 0.00 H new ATOM 0 HA GLN A 81 -20.740 -5.119 5.493 1.00 0.00 H new ATOM 0 HB2 GLN A 81 -20.991 -7.479 7.392 1.00 0.00 H new ATOM 0 HB3 GLN A 81 -21.168 -5.813 7.905 1.00 0.00 H new ATOM 0 HG2 GLN A 81 -23.368 -6.658 7.545 1.00 0.00 H new ATOM 0 HG3 GLN A 81 -23.032 -5.555 6.226 1.00 0.00 H new ATOM 0 HE21 GLN A 81 -23.228 -6.388 4.149 1.00 0.00 H new ATOM 0 HE22 GLN A 81 -23.472 -8.105 3.811 1.00 0.00 H new ATOM 381 N CYS A 82 -18.071 -6.740 6.346 1.00 0.00 N ATOM 382 CA CYS A 82 -16.704 -6.604 6.835 1.00 0.00 C ATOM 383 C CYS A 82 -16.094 -5.280 6.383 1.00 0.00 C ATOM 384 O CYS A 82 -16.512 -4.703 5.380 1.00 0.00 O ATOM 385 CB CYS A 82 -15.845 -7.770 6.341 1.00 0.00 C ATOM 386 SG CYS A 82 -14.267 -7.959 7.231 1.00 0.00 S ATOM 0 H CYS A 82 -18.271 -7.634 5.897 1.00 0.00 H new ATOM 0 HA CYS A 82 -16.731 -6.618 7.925 1.00 0.00 H new ATOM 0 HB2 CYS A 82 -16.416 -8.694 6.435 1.00 0.00 H new ATOM 0 HB3 CYS A 82 -15.637 -7.631 5.280 1.00 0.00 H new ATOM 0 HG CYS A 82 -13.280 -7.845 6.393 1.00 0.00 H new ATOM 391 N GLU A 83 -15.102 -4.806 7.131 1.00 0.00 N ATOM 392 CA GLU A 83 -14.435 -3.551 6.807 1.00 0.00 C ATOM 393 C GLU A 83 -13.191 -3.799 5.959 1.00 0.00 C ATOM 394 O GLU A 83 -12.547 -2.860 5.492 1.00 0.00 O ATOM 395 CB GLU A 83 -14.052 -2.806 8.087 1.00 0.00 C ATOM 396 CG GLU A 83 -13.508 -3.712 9.179 1.00 0.00 C ATOM 397 CD GLU A 83 -12.524 -3.003 10.089 1.00 0.00 C ATOM 398 OE1 GLU A 83 -11.805 -2.106 9.600 1.00 0.00 O ATOM 399 OE2 GLU A 83 -12.472 -3.344 11.289 1.00 0.00 O ATOM 0 H GLU A 83 -14.743 -5.272 7.964 1.00 0.00 H new ATOM 0 HA GLU A 83 -15.130 -2.938 6.232 1.00 0.00 H new ATOM 0 HB2 GLU A 83 -13.304 -2.050 7.847 1.00 0.00 H new ATOM 0 HB3 GLU A 83 -14.927 -2.279 8.466 1.00 0.00 H new ATOM 0 HG2 GLU A 83 -14.337 -4.095 9.774 1.00 0.00 H new ATOM 0 HG3 GLU A 83 -13.019 -4.573 8.722 1.00 0.00 H new ATOM 406 N PHE A 84 -12.859 -5.071 5.764 1.00 0.00 N ATOM 407 CA PHE A 84 -11.691 -5.444 4.974 1.00 0.00 C ATOM 408 C PHE A 84 -12.103 -6.233 3.735 1.00 0.00 C ATOM 409 O PHE A 84 -13.216 -6.754 3.657 1.00 0.00 O ATOM 410 CB PHE A 84 -10.720 -6.271 5.819 1.00 0.00 C ATOM 411 CG PHE A 84 -10.159 -5.521 6.994 1.00 0.00 C ATOM 412 CD1 PHE A 84 -10.821 -5.519 8.211 1.00 0.00 C ATOM 413 CD2 PHE A 84 -8.970 -4.818 6.880 1.00 0.00 C ATOM 414 CE1 PHE A 84 -10.307 -4.830 9.294 1.00 0.00 C ATOM 415 CE2 PHE A 84 -8.452 -4.128 7.959 1.00 0.00 C ATOM 416 CZ PHE A 84 -9.122 -4.133 9.167 1.00 0.00 C ATOM 0 H PHE A 84 -13.382 -5.861 6.142 1.00 0.00 H new ATOM 0 HA PHE A 84 -11.193 -4.529 4.653 1.00 0.00 H new ATOM 0 HB2 PHE A 84 -11.233 -7.163 6.179 1.00 0.00 H new ATOM 0 HB3 PHE A 84 -9.898 -6.609 5.188 1.00 0.00 H new ATOM 0 HD1 PHE A 84 -11.749 -6.062 8.315 1.00 0.00 H new ATOM 0 HD2 PHE A 84 -8.443 -4.810 5.937 1.00 0.00 H new ATOM 0 HE1 PHE A 84 -10.832 -4.837 10.238 1.00 0.00 H new ATOM 0 HE2 PHE A 84 -7.524 -3.585 7.858 1.00 0.00 H new ATOM 0 HZ PHE A 84 -8.719 -3.592 10.011 1.00 0.00 H new ATOM 426 N LEU A 85 -11.197 -6.316 2.766 1.00 0.00 N ATOM 427 CA LEU A 85 -11.465 -7.041 1.529 1.00 0.00 C ATOM 428 C LEU A 85 -11.555 -8.542 1.785 1.00 0.00 C ATOM 429 O LEU A 85 -10.761 -9.102 2.543 1.00 0.00 O ATOM 430 CB LEU A 85 -10.371 -6.753 0.499 1.00 0.00 C ATOM 431 CG LEU A 85 -10.495 -5.431 -0.260 1.00 0.00 C ATOM 432 CD1 LEU A 85 -9.143 -5.000 -0.806 1.00 0.00 C ATOM 433 CD2 LEU A 85 -11.512 -5.555 -1.385 1.00 0.00 C ATOM 0 H LEU A 85 -10.271 -5.890 2.813 1.00 0.00 H new ATOM 0 HA LEU A 85 -12.424 -6.700 1.138 1.00 0.00 H new ATOM 0 HB2 LEU A 85 -9.407 -6.767 1.008 1.00 0.00 H new ATOM 0 HB3 LEU A 85 -10.360 -7.566 -0.227 1.00 0.00 H new ATOM 0 HG LEU A 85 -10.843 -4.667 0.435 1.00 0.00 H new ATOM 0 HD11 LEU A 85 -9.251 -4.058 -1.343 1.00 0.00 H new ATOM 0 HD12 LEU A 85 -8.442 -4.870 0.019 1.00 0.00 H new ATOM 0 HD13 LEU A 85 -8.765 -5.764 -1.486 1.00 0.00 H new ATOM 0 HD21 LEU A 85 -11.587 -4.605 -1.914 1.00 0.00 H new ATOM 0 HD22 LEU A 85 -11.194 -6.333 -2.079 1.00 0.00 H new ATOM 0 HD23 LEU A 85 -12.485 -5.816 -0.969 1.00 0.00 H new ATOM 445 N HIS A 86 -12.525 -9.189 1.147 1.00 0.00 N ATOM 446 CA HIS A 86 -12.717 -10.626 1.304 1.00 0.00 C ATOM 447 C HIS A 86 -12.248 -11.376 0.061 1.00 0.00 C ATOM 448 O HIS A 86 -12.589 -12.542 -0.137 1.00 0.00 O ATOM 449 CB HIS A 86 -14.189 -10.939 1.578 1.00 0.00 C ATOM 450 CG HIS A 86 -14.555 -10.873 3.029 1.00 0.00 C ATOM 451 ND1 HIS A 86 -15.644 -11.530 3.561 1.00 0.00 N ATOM 452 CD2 HIS A 86 -13.969 -10.222 4.061 1.00 0.00 C ATOM 453 CE1 HIS A 86 -15.713 -11.286 4.857 1.00 0.00 C ATOM 454 NE2 HIS A 86 -14.708 -10.495 5.186 1.00 0.00 N ATOM 0 H HIS A 86 -13.190 -8.741 0.517 1.00 0.00 H new ATOM 0 HA HIS A 86 -12.119 -10.956 2.153 1.00 0.00 H new ATOM 0 HB2 HIS A 86 -14.811 -10.237 1.023 1.00 0.00 H new ATOM 0 HB3 HIS A 86 -14.417 -11.935 1.199 1.00 0.00 H new ATOM 0 HD2 HIS A 86 -13.085 -9.603 4.009 1.00 0.00 H new ATOM 0 HE1 HIS A 86 -16.464 -11.668 5.533 1.00 0.00 H new ATOM 0 HE2 HIS A 86 -14.512 -10.144 6.123 1.00 0.00 H new ATOM 462 N GLU A 87 -11.467 -10.698 -0.774 1.00 0.00 N ATOM 463 CA GLU A 87 -10.953 -11.300 -1.998 1.00 0.00 C ATOM 464 C GLU A 87 -9.427 -11.290 -2.011 1.00 0.00 C ATOM 465 O GLU A 87 -8.800 -10.281 -1.691 1.00 0.00 O ATOM 466 CB GLU A 87 -11.490 -10.556 -3.223 1.00 0.00 C ATOM 467 CG GLU A 87 -11.552 -9.049 -3.040 1.00 0.00 C ATOM 468 CD GLU A 87 -12.880 -8.584 -2.475 1.00 0.00 C ATOM 469 OE1 GLU A 87 -13.068 -8.679 -1.244 1.00 0.00 O ATOM 470 OE2 GLU A 87 -13.732 -8.124 -3.265 1.00 0.00 O ATOM 0 H GLU A 87 -11.177 -9.732 -0.625 1.00 0.00 H new ATOM 0 HA GLU A 87 -11.292 -12.335 -2.033 1.00 0.00 H new ATOM 0 HB2 GLU A 87 -10.859 -10.784 -4.082 1.00 0.00 H new ATOM 0 HB3 GLU A 87 -12.488 -10.927 -3.454 1.00 0.00 H new ATOM 0 HG2 GLU A 87 -10.748 -8.734 -2.375 1.00 0.00 H new ATOM 0 HG3 GLU A 87 -11.380 -8.563 -4.000 1.00 0.00 H new ATOM 477 N TYR A 88 -8.838 -12.421 -2.384 1.00 0.00 N ATOM 478 CA TYR A 88 -7.386 -12.544 -2.436 1.00 0.00 C ATOM 479 C TYR A 88 -6.809 -11.707 -3.574 1.00 0.00 C ATOM 480 O TYR A 88 -6.906 -12.078 -4.744 1.00 0.00 O ATOM 481 CB TYR A 88 -6.984 -14.010 -2.611 1.00 0.00 C ATOM 482 CG TYR A 88 -5.679 -14.365 -1.936 1.00 0.00 C ATOM 483 CD1 TYR A 88 -5.632 -14.651 -0.577 1.00 0.00 C ATOM 484 CD2 TYR A 88 -4.492 -14.415 -2.657 1.00 0.00 C ATOM 485 CE1 TYR A 88 -4.442 -14.974 0.044 1.00 0.00 C ATOM 486 CE2 TYR A 88 -3.297 -14.739 -2.044 1.00 0.00 C ATOM 487 CZ TYR A 88 -3.277 -15.017 -0.693 1.00 0.00 C ATOM 488 OH TYR A 88 -2.089 -15.341 -0.078 1.00 0.00 O ATOM 0 H TYR A 88 -9.343 -13.265 -2.655 1.00 0.00 H new ATOM 0 HA TYR A 88 -6.981 -12.173 -1.495 1.00 0.00 H new ATOM 0 HB2 TYR A 88 -7.775 -14.645 -2.211 1.00 0.00 H new ATOM 0 HB3 TYR A 88 -6.905 -14.232 -3.675 1.00 0.00 H new ATOM 0 HD1 TYR A 88 -6.542 -14.620 0.004 1.00 0.00 H new ATOM 0 HD2 TYR A 88 -4.504 -14.197 -3.715 1.00 0.00 H new ATOM 0 HE1 TYR A 88 -4.423 -15.192 1.102 1.00 0.00 H new ATOM 0 HE2 TYR A 88 -2.384 -14.774 -2.619 1.00 0.00 H new ATOM 0 HH TYR A 88 -1.365 -15.328 -0.738 1.00 0.00 H new ATOM 498 N ASP A 89 -6.206 -10.577 -3.220 1.00 0.00 N ATOM 499 CA ASP A 89 -5.611 -9.687 -4.210 1.00 0.00 C ATOM 500 C ASP A 89 -4.119 -9.505 -3.949 1.00 0.00 C ATOM 501 O ASP A 89 -3.721 -8.946 -2.928 1.00 0.00 O ATOM 502 CB ASP A 89 -6.313 -8.328 -4.194 1.00 0.00 C ATOM 503 CG ASP A 89 -7.498 -8.278 -5.138 1.00 0.00 C ATOM 504 OD1 ASP A 89 -7.441 -8.935 -6.198 1.00 0.00 O ATOM 505 OD2 ASP A 89 -8.483 -7.582 -4.816 1.00 0.00 O ATOM 0 H ASP A 89 -6.117 -10.256 -2.256 1.00 0.00 H new ATOM 0 HA ASP A 89 -5.738 -10.141 -5.193 1.00 0.00 H new ATOM 0 HB2 ASP A 89 -6.650 -8.108 -3.181 1.00 0.00 H new ATOM 0 HB3 ASP A 89 -5.600 -7.551 -4.469 1.00 0.00 H new ATOM 510 N MET A 90 -3.298 -9.983 -4.879 1.00 0.00 N ATOM 511 CA MET A 90 -1.850 -9.873 -4.749 1.00 0.00 C ATOM 512 C MET A 90 -1.432 -8.421 -4.538 1.00 0.00 C ATOM 513 O MET A 90 -0.282 -8.138 -4.200 1.00 0.00 O ATOM 514 CB MET A 90 -1.160 -10.438 -5.993 1.00 0.00 C ATOM 515 CG MET A 90 -1.054 -11.954 -5.992 1.00 0.00 C ATOM 516 SD MET A 90 0.495 -12.542 -5.281 1.00 0.00 S ATOM 517 CE MET A 90 0.288 -12.057 -3.569 1.00 0.00 C ATOM 0 H MET A 90 -3.611 -10.450 -5.730 1.00 0.00 H new ATOM 0 HA MET A 90 -1.544 -10.452 -3.878 1.00 0.00 H new ATOM 0 HB2 MET A 90 -1.710 -10.121 -6.879 1.00 0.00 H new ATOM 0 HB3 MET A 90 -0.160 -10.012 -6.069 1.00 0.00 H new ATOM 0 HG2 MET A 90 -1.889 -12.372 -5.430 1.00 0.00 H new ATOM 0 HG3 MET A 90 -1.142 -12.321 -7.015 1.00 0.00 H new ATOM 0 HE1 MET A 90 1.108 -12.461 -2.975 1.00 0.00 H new ATOM 0 HE2 MET A 90 0.289 -10.969 -3.496 1.00 0.00 H new ATOM 0 HE3 MET A 90 -0.659 -12.445 -3.193 1.00 0.00 H new ATOM 527 N THR A 91 -2.373 -7.503 -4.739 1.00 0.00 N ATOM 528 CA THR A 91 -2.101 -6.081 -4.572 1.00 0.00 C ATOM 529 C THR A 91 -2.690 -5.559 -3.266 1.00 0.00 C ATOM 530 O THR A 91 -1.988 -4.959 -2.452 1.00 0.00 O ATOM 531 CB THR A 91 -2.671 -5.259 -5.743 1.00 0.00 C ATOM 532 OG1 THR A 91 -4.102 -5.260 -5.693 1.00 0.00 O ATOM 533 CG2 THR A 91 -2.205 -5.823 -7.077 1.00 0.00 C ATOM 0 H THR A 91 -3.330 -7.719 -5.018 1.00 0.00 H new ATOM 0 HA THR A 91 -1.017 -5.966 -4.551 1.00 0.00 H new ATOM 0 HB THR A 91 -2.306 -4.236 -5.651 1.00 0.00 H new ATOM 0 HG1 THR A 91 -4.458 -4.873 -6.520 1.00 0.00 H new ATOM 0 HG21 THR A 91 -2.620 -5.226 -7.889 1.00 0.00 H new ATOM 0 HG22 THR A 91 -1.116 -5.793 -7.124 1.00 0.00 H new ATOM 0 HG23 THR A 91 -2.544 -6.854 -7.174 1.00 0.00 H new ATOM 541 N LYS A 92 -3.984 -5.791 -3.071 1.00 0.00 N ATOM 542 CA LYS A 92 -4.668 -5.346 -1.863 1.00 0.00 C ATOM 543 C LYS A 92 -4.104 -6.044 -0.630 1.00 0.00 C ATOM 544 O LYS A 92 -4.017 -5.451 0.445 1.00 0.00 O ATOM 545 CB LYS A 92 -6.170 -5.619 -1.973 1.00 0.00 C ATOM 546 CG LYS A 92 -6.777 -5.160 -3.288 1.00 0.00 C ATOM 547 CD LYS A 92 -7.290 -3.733 -3.198 1.00 0.00 C ATOM 548 CE LYS A 92 -6.218 -2.729 -3.594 1.00 0.00 C ATOM 549 NZ LYS A 92 -6.003 -2.699 -5.068 1.00 0.00 N ATOM 0 H LYS A 92 -4.580 -6.285 -3.735 1.00 0.00 H new ATOM 0 HA LYS A 92 -4.506 -4.273 -1.758 1.00 0.00 H new ATOM 0 HB2 LYS A 92 -6.346 -6.688 -1.855 1.00 0.00 H new ATOM 0 HB3 LYS A 92 -6.683 -5.119 -1.152 1.00 0.00 H new ATOM 0 HG2 LYS A 92 -6.030 -5.230 -4.078 1.00 0.00 H new ATOM 0 HG3 LYS A 92 -7.595 -5.825 -3.564 1.00 0.00 H new ATOM 0 HD2 LYS A 92 -8.158 -3.616 -3.847 1.00 0.00 H new ATOM 0 HD3 LYS A 92 -7.623 -3.529 -2.181 1.00 0.00 H new ATOM 0 HE2 LYS A 92 -6.505 -1.736 -3.249 1.00 0.00 H new ATOM 0 HE3 LYS A 92 -5.282 -2.981 -3.096 1.00 0.00 H new ATOM 0 HZ1 LYS A 92 -5.525 -1.813 -5.331 1.00 0.00 H new ATOM 0 HZ2 LYS A 92 -5.413 -3.508 -5.349 1.00 0.00 H new ATOM 0 HZ3 LYS A 92 -6.921 -2.755 -5.554 1.00 0.00 H new ATOM 563 N MET A 93 -3.719 -7.306 -0.793 1.00 0.00 N ATOM 564 CA MET A 93 -3.160 -8.082 0.307 1.00 0.00 C ATOM 565 C MET A 93 -1.894 -7.426 0.847 1.00 0.00 C ATOM 566 O MET A 93 -1.149 -6.767 0.121 1.00 0.00 O ATOM 567 CB MET A 93 -2.854 -9.509 -0.151 1.00 0.00 C ATOM 568 CG MET A 93 -1.429 -9.695 -0.648 1.00 0.00 C ATOM 569 SD MET A 93 -0.369 -10.498 0.569 1.00 0.00 S ATOM 570 CE MET A 93 -1.359 -11.930 0.989 1.00 0.00 C ATOM 0 H MET A 93 -3.784 -7.812 -1.676 1.00 0.00 H new ATOM 0 HA MET A 93 -3.899 -8.116 1.107 1.00 0.00 H new ATOM 0 HB2 MET A 93 -3.034 -10.194 0.677 1.00 0.00 H new ATOM 0 HB3 MET A 93 -3.546 -9.783 -0.947 1.00 0.00 H new ATOM 0 HG2 MET A 93 -1.442 -10.289 -1.562 1.00 0.00 H new ATOM 0 HG3 MET A 93 -1.008 -8.723 -0.906 1.00 0.00 H new ATOM 0 HE1 MET A 93 -0.704 -12.770 1.220 1.00 0.00 H new ATOM 0 HE2 MET A 93 -1.977 -11.703 1.858 1.00 0.00 H new ATOM 0 HE3 MET A 93 -1.999 -12.190 0.146 1.00 0.00 H new ATOM 580 N PRO A 94 -1.641 -7.609 2.152 1.00 0.00 N ATOM 581 CA PRO A 94 -0.465 -7.042 2.818 1.00 0.00 C ATOM 582 C PRO A 94 0.831 -7.712 2.373 1.00 0.00 C ATOM 583 O PRO A 94 0.982 -8.928 2.485 1.00 0.00 O ATOM 584 CB PRO A 94 -0.728 -7.319 4.300 1.00 0.00 C ATOM 585 CG PRO A 94 -1.631 -8.503 4.310 1.00 0.00 C ATOM 586 CD PRO A 94 -2.485 -8.383 3.078 1.00 0.00 C ATOM 0 HA PRO A 94 -0.334 -5.985 2.585 1.00 0.00 H new ATOM 0 HB2 PRO A 94 0.199 -7.524 4.835 1.00 0.00 H new ATOM 0 HB3 PRO A 94 -1.194 -6.462 4.786 1.00 0.00 H new ATOM 0 HG2 PRO A 94 -1.058 -9.430 4.299 1.00 0.00 H new ATOM 0 HG3 PRO A 94 -2.245 -8.518 5.211 1.00 0.00 H new ATOM 0 HD2 PRO A 94 -2.739 -9.361 2.668 1.00 0.00 H new ATOM 0 HD3 PRO A 94 -3.424 -7.872 3.288 1.00 0.00 H new ATOM 594 N GLU A 95 1.764 -6.910 1.869 1.00 0.00 N ATOM 595 CA GLU A 95 3.047 -7.427 1.408 1.00 0.00 C ATOM 596 C GLU A 95 3.741 -8.224 2.509 1.00 0.00 C ATOM 597 O GLU A 95 3.350 -8.162 3.675 1.00 0.00 O ATOM 598 CB GLU A 95 3.949 -6.279 0.948 1.00 0.00 C ATOM 599 CG GLU A 95 3.278 -5.332 -0.032 1.00 0.00 C ATOM 600 CD GLU A 95 2.510 -4.223 0.661 1.00 0.00 C ATOM 601 OE1 GLU A 95 3.096 -3.554 1.538 1.00 0.00 O ATOM 602 OE2 GLU A 95 1.324 -4.023 0.324 1.00 0.00 O ATOM 0 H GLU A 95 1.655 -5.901 1.770 1.00 0.00 H new ATOM 0 HA GLU A 95 2.859 -8.093 0.565 1.00 0.00 H new ATOM 0 HB2 GLU A 95 4.276 -5.713 1.820 1.00 0.00 H new ATOM 0 HB3 GLU A 95 4.843 -6.695 0.484 1.00 0.00 H new ATOM 0 HG2 GLU A 95 4.034 -4.893 -0.683 1.00 0.00 H new ATOM 0 HG3 GLU A 95 2.598 -5.897 -0.669 1.00 0.00 H new ATOM 609 N CYS A 96 4.771 -8.971 2.130 1.00 0.00 N ATOM 610 CA CYS A 96 5.520 -9.782 3.083 1.00 0.00 C ATOM 611 C CYS A 96 6.037 -8.927 4.237 1.00 0.00 C ATOM 612 O CYS A 96 6.983 -8.155 4.076 1.00 0.00 O ATOM 613 CB CYS A 96 6.690 -10.477 2.385 1.00 0.00 C ATOM 614 SG CYS A 96 7.417 -11.848 3.340 1.00 0.00 S ATOM 0 H CYS A 96 5.107 -9.032 1.169 1.00 0.00 H new ATOM 0 HA CYS A 96 4.846 -10.538 3.487 1.00 0.00 H new ATOM 0 HB2 CYS A 96 6.350 -10.859 1.422 1.00 0.00 H new ATOM 0 HB3 CYS A 96 7.466 -9.740 2.179 1.00 0.00 H new ATOM 0 HG CYS A 96 7.227 -12.967 2.706 1.00 0.00 H new ATOM 619 N TYR A 97 5.410 -9.069 5.399 1.00 0.00 N ATOM 620 CA TYR A 97 5.804 -8.309 6.579 1.00 0.00 C ATOM 621 C TYR A 97 7.313 -8.385 6.796 1.00 0.00 C ATOM 622 O TYR A 97 7.933 -7.430 7.265 1.00 0.00 O ATOM 623 CB TYR A 97 5.072 -8.831 7.816 1.00 0.00 C ATOM 624 CG TYR A 97 5.848 -8.648 9.101 1.00 0.00 C ATOM 625 CD1 TYR A 97 6.384 -7.412 9.442 1.00 0.00 C ATOM 626 CD2 TYR A 97 6.047 -9.711 9.973 1.00 0.00 C ATOM 627 CE1 TYR A 97 7.095 -7.241 10.614 1.00 0.00 C ATOM 628 CE2 TYR A 97 6.755 -9.549 11.148 1.00 0.00 C ATOM 629 CZ TYR A 97 7.277 -8.312 11.464 1.00 0.00 C ATOM 630 OH TYR A 97 7.984 -8.146 12.633 1.00 0.00 O ATOM 0 H TYR A 97 4.626 -9.704 5.549 1.00 0.00 H new ATOM 0 HA TYR A 97 5.530 -7.266 6.417 1.00 0.00 H new ATOM 0 HB2 TYR A 97 4.114 -8.319 7.904 1.00 0.00 H new ATOM 0 HB3 TYR A 97 4.856 -9.891 7.680 1.00 0.00 H new ATOM 0 HD1 TYR A 97 6.242 -6.571 8.780 1.00 0.00 H new ATOM 0 HD2 TYR A 97 5.641 -10.681 9.728 1.00 0.00 H new ATOM 0 HE1 TYR A 97 7.506 -6.274 10.863 1.00 0.00 H new ATOM 0 HE2 TYR A 97 6.899 -10.386 11.815 1.00 0.00 H new ATOM 0 HH TYR A 97 8.944 -8.194 12.444 1.00 0.00 H new ATOM 640 N PHE A 98 7.897 -9.528 6.453 1.00 0.00 N ATOM 641 CA PHE A 98 9.332 -9.731 6.610 1.00 0.00 C ATOM 642 C PHE A 98 10.113 -8.898 5.598 1.00 0.00 C ATOM 643 O PHE A 98 10.931 -8.056 5.969 1.00 0.00 O ATOM 644 CB PHE A 98 9.680 -11.212 6.446 1.00 0.00 C ATOM 645 CG PHE A 98 9.102 -12.086 7.522 1.00 0.00 C ATOM 646 CD1 PHE A 98 7.823 -12.603 7.400 1.00 0.00 C ATOM 647 CD2 PHE A 98 9.838 -12.391 8.656 1.00 0.00 C ATOM 648 CE1 PHE A 98 7.288 -13.407 8.389 1.00 0.00 C ATOM 649 CE2 PHE A 98 9.309 -13.195 9.648 1.00 0.00 C ATOM 650 CZ PHE A 98 8.033 -13.704 9.513 1.00 0.00 C ATOM 0 H PHE A 98 7.398 -10.328 6.064 1.00 0.00 H new ATOM 0 HA PHE A 98 9.612 -9.408 7.613 1.00 0.00 H new ATOM 0 HB2 PHE A 98 9.320 -11.556 5.477 1.00 0.00 H new ATOM 0 HB3 PHE A 98 10.764 -11.324 6.441 1.00 0.00 H new ATOM 0 HD1 PHE A 98 7.237 -12.375 6.522 1.00 0.00 H new ATOM 0 HD2 PHE A 98 10.837 -11.996 8.766 1.00 0.00 H new ATOM 0 HE1 PHE A 98 6.289 -13.802 8.283 1.00 0.00 H new ATOM 0 HE2 PHE A 98 9.893 -13.425 10.527 1.00 0.00 H new ATOM 0 HZ PHE A 98 7.618 -14.334 10.286 1.00 0.00 H new ATOM 660 N TYR A 99 9.855 -9.140 4.317 1.00 0.00 N ATOM 661 CA TYR A 99 10.535 -8.415 3.251 1.00 0.00 C ATOM 662 C TYR A 99 10.117 -6.948 3.236 1.00 0.00 C ATOM 663 O TYR A 99 10.764 -6.113 2.605 1.00 0.00 O ATOM 664 CB TYR A 99 10.232 -9.057 1.896 1.00 0.00 C ATOM 665 CG TYR A 99 11.355 -8.913 0.893 1.00 0.00 C ATOM 666 CD1 TYR A 99 11.496 -7.755 0.140 1.00 0.00 C ATOM 667 CD2 TYR A 99 12.275 -9.936 0.700 1.00 0.00 C ATOM 668 CE1 TYR A 99 12.519 -7.619 -0.778 1.00 0.00 C ATOM 669 CE2 TYR A 99 13.303 -9.809 -0.215 1.00 0.00 C ATOM 670 CZ TYR A 99 13.420 -8.649 -0.952 1.00 0.00 C ATOM 671 OH TYR A 99 14.442 -8.518 -1.864 1.00 0.00 O ATOM 0 H TYR A 99 9.180 -9.832 3.992 1.00 0.00 H new ATOM 0 HA TYR A 99 11.608 -8.466 3.439 1.00 0.00 H new ATOM 0 HB2 TYR A 99 10.022 -10.116 2.044 1.00 0.00 H new ATOM 0 HB3 TYR A 99 9.328 -8.607 1.484 1.00 0.00 H new ATOM 0 HD1 TYR A 99 10.793 -6.946 0.275 1.00 0.00 H new ATOM 0 HD2 TYR A 99 12.185 -10.846 1.275 1.00 0.00 H new ATOM 0 HE1 TYR A 99 12.613 -6.712 -1.356 1.00 0.00 H new ATOM 0 HE2 TYR A 99 14.011 -10.613 -0.352 1.00 0.00 H new ATOM 0 HH TYR A 99 14.988 -9.332 -1.863 1.00 0.00 H new ATOM 681 N SER A 100 9.030 -6.642 3.936 1.00 0.00 N ATOM 682 CA SER A 100 8.521 -5.277 4.002 1.00 0.00 C ATOM 683 C SER A 100 9.147 -4.520 5.170 1.00 0.00 C ATOM 684 O SER A 100 9.272 -3.296 5.136 1.00 0.00 O ATOM 685 CB SER A 100 6.998 -5.284 4.142 1.00 0.00 C ATOM 686 OG SER A 100 6.501 -3.977 4.373 1.00 0.00 O ATOM 0 H SER A 100 8.484 -7.321 4.466 1.00 0.00 H new ATOM 0 HA SER A 100 8.791 -4.770 3.076 1.00 0.00 H new ATOM 0 HB2 SER A 100 6.548 -5.693 3.237 1.00 0.00 H new ATOM 0 HB3 SER A 100 6.708 -5.937 4.965 1.00 0.00 H new ATOM 0 HG SER A 100 5.525 -4.008 4.457 1.00 0.00 H new ATOM 692 N LYS A 101 9.540 -5.258 6.202 1.00 0.00 N ATOM 693 CA LYS A 101 10.155 -4.660 7.381 1.00 0.00 C ATOM 694 C LYS A 101 11.665 -4.872 7.375 1.00 0.00 C ATOM 695 O LYS A 101 12.436 -3.915 7.296 1.00 0.00 O ATOM 696 CB LYS A 101 9.551 -5.256 8.655 1.00 0.00 C ATOM 697 CG LYS A 101 9.605 -4.320 9.850 1.00 0.00 C ATOM 698 CD LYS A 101 10.964 -4.361 10.529 1.00 0.00 C ATOM 699 CE LYS A 101 10.863 -3.989 12.000 1.00 0.00 C ATOM 700 NZ LYS A 101 12.163 -3.503 12.540 1.00 0.00 N ATOM 0 H LYS A 101 9.444 -6.272 6.246 1.00 0.00 H new ATOM 0 HA LYS A 101 9.956 -3.588 7.358 1.00 0.00 H new ATOM 0 HB2 LYS A 101 8.513 -5.526 8.463 1.00 0.00 H new ATOM 0 HB3 LYS A 101 10.080 -6.177 8.901 1.00 0.00 H new ATOM 0 HG2 LYS A 101 9.390 -3.302 9.526 1.00 0.00 H new ATOM 0 HG3 LYS A 101 8.831 -4.597 10.566 1.00 0.00 H new ATOM 0 HD2 LYS A 101 11.390 -5.360 10.434 1.00 0.00 H new ATOM 0 HD3 LYS A 101 11.645 -3.675 10.025 1.00 0.00 H new ATOM 0 HE2 LYS A 101 10.105 -3.216 12.128 1.00 0.00 H new ATOM 0 HE3 LYS A 101 10.534 -4.856 12.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 101 12.052 -3.260 13.545 1.00 0.00 H new ATOM 0 HZ2 LYS A 101 12.881 -4.249 12.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 101 12.465 -2.660 12.011 1.00 0.00 H new ATOM 714 N PHE A 102 12.082 -6.131 7.456 1.00 0.00 N ATOM 715 CA PHE A 102 13.500 -6.469 7.459 1.00 0.00 C ATOM 716 C PHE A 102 14.060 -6.479 6.039 1.00 0.00 C ATOM 717 O PHE A 102 15.231 -6.175 5.820 1.00 0.00 O ATOM 718 CB PHE A 102 13.720 -7.834 8.115 1.00 0.00 C ATOM 719 CG PHE A 102 12.955 -8.013 9.396 1.00 0.00 C ATOM 720 CD1 PHE A 102 13.434 -7.485 10.584 1.00 0.00 C ATOM 721 CD2 PHE A 102 11.758 -8.711 9.411 1.00 0.00 C ATOM 722 CE1 PHE A 102 12.732 -7.648 11.764 1.00 0.00 C ATOM 723 CE2 PHE A 102 11.052 -8.877 10.587 1.00 0.00 C ATOM 724 CZ PHE A 102 11.541 -8.346 11.765 1.00 0.00 C ATOM 0 H PHE A 102 11.457 -6.935 7.520 1.00 0.00 H new ATOM 0 HA PHE A 102 14.028 -5.708 8.034 1.00 0.00 H new ATOM 0 HB2 PHE A 102 13.428 -8.616 7.414 1.00 0.00 H new ATOM 0 HB3 PHE A 102 14.783 -7.965 8.315 1.00 0.00 H new ATOM 0 HD1 PHE A 102 14.366 -6.940 10.588 1.00 0.00 H new ATOM 0 HD2 PHE A 102 11.373 -9.130 8.493 1.00 0.00 H new ATOM 0 HE1 PHE A 102 13.115 -7.230 12.683 1.00 0.00 H new ATOM 0 HE2 PHE A 102 10.119 -9.421 10.585 1.00 0.00 H new ATOM 0 HZ PHE A 102 10.992 -8.477 12.686 1.00 0.00 H new ATOM 734 N GLY A 103 13.212 -6.832 5.078 1.00 0.00 N ATOM 735 CA GLY A 103 13.639 -6.876 3.691 1.00 0.00 C ATOM 736 C GLY A 103 14.491 -8.092 3.386 1.00 0.00 C ATOM 737 O GLY A 103 15.436 -8.014 2.601 1.00 0.00 O ATOM 0 H GLY A 103 12.237 -7.088 5.235 1.00 0.00 H new ATOM 0 HA2 GLY A 103 12.762 -6.879 3.044 1.00 0.00 H new ATOM 0 HA3 GLY A 103 14.204 -5.973 3.459 1.00 0.00 H new ATOM 741 N GLU A 104 14.156 -9.218 4.007 1.00 0.00 N ATOM 742 CA GLU A 104 14.900 -10.455 3.799 1.00 0.00 C ATOM 743 C GLU A 104 13.993 -11.670 3.967 1.00 0.00 C ATOM 744 O GLU A 104 13.524 -11.962 5.068 1.00 0.00 O ATOM 745 CB GLU A 104 16.074 -10.542 4.776 1.00 0.00 C ATOM 746 CG GLU A 104 16.864 -9.249 4.895 1.00 0.00 C ATOM 747 CD GLU A 104 18.173 -9.432 5.639 1.00 0.00 C ATOM 748 OE1 GLU A 104 18.232 -10.307 6.528 1.00 0.00 O ATOM 749 OE2 GLU A 104 19.137 -8.699 5.333 1.00 0.00 O ATOM 0 H GLU A 104 13.375 -9.300 4.658 1.00 0.00 H new ATOM 0 HA GLU A 104 15.286 -10.449 2.780 1.00 0.00 H new ATOM 0 HB2 GLU A 104 15.697 -10.819 5.760 1.00 0.00 H new ATOM 0 HB3 GLU A 104 16.744 -11.339 4.455 1.00 0.00 H new ATOM 0 HG2 GLU A 104 17.068 -8.859 3.898 1.00 0.00 H new ATOM 0 HG3 GLU A 104 16.258 -8.504 5.410 1.00 0.00 H new ATOM 756 N CYS A 105 13.749 -12.376 2.868 1.00 0.00 N ATOM 757 CA CYS A 105 12.898 -13.559 2.891 1.00 0.00 C ATOM 758 C CYS A 105 13.478 -14.664 2.013 1.00 0.00 C ATOM 759 O CYS A 105 13.621 -14.498 0.802 1.00 0.00 O ATOM 760 CB CYS A 105 11.485 -13.206 2.420 1.00 0.00 C ATOM 761 SG CYS A 105 10.195 -14.342 3.023 1.00 0.00 S ATOM 0 H CYS A 105 14.129 -12.149 1.949 1.00 0.00 H new ATOM 0 HA CYS A 105 12.851 -13.922 3.918 1.00 0.00 H new ATOM 0 HB2 CYS A 105 11.246 -12.195 2.749 1.00 0.00 H new ATOM 0 HB3 CYS A 105 11.468 -13.199 1.330 1.00 0.00 H new ATOM 0 HG CYS A 105 9.092 -13.682 3.217 1.00 0.00 H new ATOM 766 N SER A 106 13.809 -15.792 2.633 1.00 0.00 N ATOM 767 CA SER A 106 14.377 -16.924 1.909 1.00 0.00 C ATOM 768 C SER A 106 13.278 -17.863 1.421 1.00 0.00 C ATOM 769 O SER A 106 13.396 -19.083 1.529 1.00 0.00 O ATOM 770 CB SER A 106 15.357 -17.687 2.802 1.00 0.00 C ATOM 771 OG SER A 106 16.360 -18.324 2.030 1.00 0.00 O ATOM 0 H SER A 106 13.694 -15.947 3.635 1.00 0.00 H new ATOM 0 HA SER A 106 14.912 -16.538 1.041 1.00 0.00 H new ATOM 0 HB2 SER A 106 15.820 -16.999 3.510 1.00 0.00 H new ATOM 0 HB3 SER A 106 14.817 -18.431 3.387 1.00 0.00 H new ATOM 0 HG SER A 106 16.975 -18.804 2.624 1.00 0.00 H new ATOM 777 N ASN A 107 12.209 -17.284 0.884 1.00 0.00 N ATOM 778 CA ASN A 107 11.088 -18.069 0.379 1.00 0.00 C ATOM 779 C ASN A 107 10.917 -17.869 -1.124 1.00 0.00 C ATOM 780 O ASN A 107 10.808 -16.740 -1.603 1.00 0.00 O ATOM 781 CB ASN A 107 9.799 -17.680 1.106 1.00 0.00 C ATOM 782 CG ASN A 107 9.629 -18.422 2.418 1.00 0.00 C ATOM 783 OD1 ASN A 107 10.604 -18.698 3.119 1.00 0.00 O ATOM 784 ND2 ASN A 107 8.388 -18.750 2.756 1.00 0.00 N ATOM 0 H ASN A 107 12.095 -16.275 0.787 1.00 0.00 H new ATOM 0 HA ASN A 107 11.300 -19.122 0.566 1.00 0.00 H new ATOM 0 HB2 ASN A 107 9.802 -16.607 1.296 1.00 0.00 H new ATOM 0 HB3 ASN A 107 8.945 -17.887 0.461 1.00 0.00 H new ATOM 0 HD21 ASN A 107 8.212 -19.251 3.627 1.00 0.00 H new ATOM 0 HD22 ASN A 107 7.610 -18.501 2.145 1.00 0.00 H new ATOM 791 N LYS A 108 10.895 -18.973 -1.863 1.00 0.00 N ATOM 792 CA LYS A 108 10.736 -18.921 -3.311 1.00 0.00 C ATOM 793 C LYS A 108 9.261 -18.856 -3.694 1.00 0.00 C ATOM 794 O LYS A 108 8.872 -18.084 -4.571 1.00 0.00 O ATOM 795 CB LYS A 108 11.388 -20.144 -3.960 1.00 0.00 C ATOM 796 CG LYS A 108 10.800 -21.465 -3.498 1.00 0.00 C ATOM 797 CD LYS A 108 11.831 -22.580 -3.540 1.00 0.00 C ATOM 798 CE LYS A 108 11.831 -23.289 -4.886 1.00 0.00 C ATOM 799 NZ LYS A 108 12.664 -24.523 -4.863 1.00 0.00 N ATOM 0 H LYS A 108 10.985 -19.915 -1.482 1.00 0.00 H new ATOM 0 HA LYS A 108 11.228 -18.018 -3.674 1.00 0.00 H new ATOM 0 HB2 LYS A 108 11.284 -20.069 -5.042 1.00 0.00 H new ATOM 0 HB3 LYS A 108 12.456 -20.135 -3.741 1.00 0.00 H new ATOM 0 HG2 LYS A 108 10.419 -21.359 -2.482 1.00 0.00 H new ATOM 0 HG3 LYS A 108 9.952 -21.728 -4.131 1.00 0.00 H new ATOM 0 HD2 LYS A 108 12.821 -22.169 -3.344 1.00 0.00 H new ATOM 0 HD3 LYS A 108 11.623 -23.300 -2.748 1.00 0.00 H new ATOM 0 HE2 LYS A 108 10.808 -23.546 -5.161 1.00 0.00 H new ATOM 0 HE3 LYS A 108 12.206 -22.612 -5.653 1.00 0.00 H new ATOM 0 HZ1 LYS A 108 12.638 -24.977 -5.798 1.00 0.00 H new ATOM 0 HZ2 LYS A 108 13.646 -24.275 -4.626 1.00 0.00 H new ATOM 0 HZ3 LYS A 108 12.291 -25.180 -4.149 1.00 0.00 H new ATOM 813 N GLU A 109 8.445 -19.669 -3.031 1.00 0.00 N ATOM 814 CA GLU A 109 7.012 -19.701 -3.303 1.00 0.00 C ATOM 815 C GLU A 109 6.242 -18.900 -2.257 1.00 0.00 C ATOM 816 O GLU A 109 5.179 -19.318 -1.798 1.00 0.00 O ATOM 817 CB GLU A 109 6.508 -21.145 -3.328 1.00 0.00 C ATOM 818 CG GLU A 109 6.974 -21.932 -4.542 1.00 0.00 C ATOM 819 CD GLU A 109 6.038 -23.072 -4.892 1.00 0.00 C ATOM 820 OE1 GLU A 109 5.676 -23.844 -3.981 1.00 0.00 O ATOM 821 OE2 GLU A 109 5.669 -23.192 -6.079 1.00 0.00 O ATOM 0 H GLU A 109 8.751 -20.314 -2.302 1.00 0.00 H new ATOM 0 HA GLU A 109 6.843 -19.248 -4.280 1.00 0.00 H new ATOM 0 HB2 GLU A 109 6.844 -21.654 -2.425 1.00 0.00 H new ATOM 0 HB3 GLU A 109 5.418 -21.141 -3.305 1.00 0.00 H new ATOM 0 HG2 GLU A 109 7.057 -21.260 -5.396 1.00 0.00 H new ATOM 0 HG3 GLU A 109 7.971 -22.330 -4.352 1.00 0.00 H new ATOM 828 N CYS A 110 6.786 -17.746 -1.885 1.00 0.00 N ATOM 829 CA CYS A 110 6.153 -16.886 -0.893 1.00 0.00 C ATOM 830 C CYS A 110 4.909 -16.216 -1.470 1.00 0.00 C ATOM 831 O CYS A 110 4.978 -15.427 -2.412 1.00 0.00 O ATOM 832 CB CYS A 110 7.139 -15.822 -0.406 1.00 0.00 C ATOM 833 SG CYS A 110 6.711 -15.097 1.210 1.00 0.00 S ATOM 0 H CYS A 110 7.665 -17.385 -2.256 1.00 0.00 H new ATOM 0 HA CYS A 110 5.852 -17.507 -0.049 1.00 0.00 H new ATOM 0 HB2 CYS A 110 8.133 -16.265 -0.342 1.00 0.00 H new ATOM 0 HB3 CYS A 110 7.193 -15.025 -1.147 1.00 0.00 H new ATOM 0 HG CYS A 110 7.800 -14.804 1.856 1.00 0.00 H new ATOM 838 N PRO A 111 3.742 -16.537 -0.891 1.00 0.00 N ATOM 839 CA PRO A 111 2.460 -15.978 -1.330 1.00 0.00 C ATOM 840 C PRO A 111 2.330 -14.496 -0.996 1.00 0.00 C ATOM 841 O PRO A 111 1.280 -13.890 -1.212 1.00 0.00 O ATOM 842 CB PRO A 111 1.430 -16.795 -0.547 1.00 0.00 C ATOM 843 CG PRO A 111 2.159 -17.262 0.666 1.00 0.00 C ATOM 844 CD PRO A 111 3.584 -17.471 0.237 1.00 0.00 C ATOM 0 HA PRO A 111 2.338 -16.038 -2.412 1.00 0.00 H new ATOM 0 HB2 PRO A 111 0.564 -16.189 -0.280 1.00 0.00 H new ATOM 0 HB3 PRO A 111 1.061 -17.635 -1.135 1.00 0.00 H new ATOM 0 HG2 PRO A 111 2.097 -16.525 1.467 1.00 0.00 H new ATOM 0 HG3 PRO A 111 1.727 -18.187 1.049 1.00 0.00 H new ATOM 0 HD2 PRO A 111 4.283 -17.249 1.043 1.00 0.00 H new ATOM 0 HD3 PRO A 111 3.765 -18.502 -0.067 1.00 0.00 H new ATOM 852 N PHE A 112 3.403 -13.916 -0.469 1.00 0.00 N ATOM 853 CA PHE A 112 3.408 -12.504 -0.104 1.00 0.00 C ATOM 854 C PHE A 112 4.147 -11.675 -1.151 1.00 0.00 C ATOM 855 O PHE A 112 4.707 -12.215 -2.105 1.00 0.00 O ATOM 856 CB PHE A 112 4.059 -12.312 1.267 1.00 0.00 C ATOM 857 CG PHE A 112 3.134 -12.599 2.415 1.00 0.00 C ATOM 858 CD1 PHE A 112 2.066 -11.761 2.688 1.00 0.00 C ATOM 859 CD2 PHE A 112 3.334 -13.708 3.222 1.00 0.00 C ATOM 860 CE1 PHE A 112 1.212 -12.023 3.743 1.00 0.00 C ATOM 861 CE2 PHE A 112 2.484 -13.975 4.278 1.00 0.00 C ATOM 862 CZ PHE A 112 1.423 -13.131 4.540 1.00 0.00 C ATOM 0 H PHE A 112 4.281 -14.402 -0.285 1.00 0.00 H new ATOM 0 HA PHE A 112 2.374 -12.162 -0.058 1.00 0.00 H new ATOM 0 HB2 PHE A 112 4.930 -12.963 1.341 1.00 0.00 H new ATOM 0 HB3 PHE A 112 4.420 -11.287 1.349 1.00 0.00 H new ATOM 0 HD1 PHE A 112 1.898 -10.892 2.069 1.00 0.00 H new ATOM 0 HD2 PHE A 112 4.163 -14.371 3.023 1.00 0.00 H new ATOM 0 HE1 PHE A 112 0.381 -11.363 3.944 1.00 0.00 H new ATOM 0 HE2 PHE A 112 2.649 -14.843 4.898 1.00 0.00 H new ATOM 0 HZ PHE A 112 0.759 -13.337 5.367 1.00 0.00 H new ATOM 872 N LEU A 113 4.143 -10.360 -0.965 1.00 0.00 N ATOM 873 CA LEU A 113 4.812 -9.454 -1.893 1.00 0.00 C ATOM 874 C LEU A 113 6.237 -9.160 -1.435 1.00 0.00 C ATOM 875 O LEU A 113 6.479 -8.899 -0.256 1.00 0.00 O ATOM 876 CB LEU A 113 4.025 -8.149 -2.019 1.00 0.00 C ATOM 877 CG LEU A 113 2.607 -8.272 -2.579 1.00 0.00 C ATOM 878 CD1 LEU A 113 1.626 -8.635 -1.475 1.00 0.00 C ATOM 879 CD2 LEU A 113 2.189 -6.977 -3.262 1.00 0.00 C ATOM 0 H LEU A 113 3.684 -9.897 -0.180 1.00 0.00 H new ATOM 0 HA LEU A 113 4.856 -9.940 -2.868 1.00 0.00 H new ATOM 0 HB2 LEU A 113 3.966 -7.687 -1.034 1.00 0.00 H new ATOM 0 HB3 LEU A 113 4.588 -7.468 -2.657 1.00 0.00 H new ATOM 0 HG LEU A 113 2.598 -9.070 -3.321 1.00 0.00 H new ATOM 0 HD11 LEU A 113 0.623 -8.718 -1.893 1.00 0.00 H new ATOM 0 HD12 LEU A 113 1.914 -9.588 -1.031 1.00 0.00 H new ATOM 0 HD13 LEU A 113 1.637 -7.860 -0.709 1.00 0.00 H new ATOM 0 HD21 LEU A 113 1.178 -7.083 -3.654 1.00 0.00 H new ATOM 0 HD22 LEU A 113 2.215 -6.160 -2.541 1.00 0.00 H new ATOM 0 HD23 LEU A 113 2.875 -6.760 -4.081 1.00 0.00 H new ATOM 891 N HIS A 114 7.176 -9.201 -2.374 1.00 0.00 N ATOM 892 CA HIS A 114 8.577 -8.935 -2.067 1.00 0.00 C ATOM 893 C HIS A 114 9.042 -7.642 -2.729 1.00 0.00 C ATOM 894 O HIS A 114 9.281 -7.603 -3.937 1.00 0.00 O ATOM 895 CB HIS A 114 9.452 -10.102 -2.528 1.00 0.00 C ATOM 896 CG HIS A 114 9.600 -11.181 -1.501 1.00 0.00 C ATOM 897 ND1 HIS A 114 10.274 -12.360 -1.741 1.00 0.00 N ATOM 898 CD2 HIS A 114 9.158 -11.255 -0.224 1.00 0.00 C ATOM 899 CE1 HIS A 114 10.238 -13.113 -0.656 1.00 0.00 C ATOM 900 NE2 HIS A 114 9.568 -12.465 0.280 1.00 0.00 N ATOM 0 H HIS A 114 6.993 -9.416 -3.354 1.00 0.00 H new ATOM 0 HA HIS A 114 8.672 -8.824 -0.987 1.00 0.00 H new ATOM 0 HB2 HIS A 114 9.024 -10.531 -3.434 1.00 0.00 H new ATOM 0 HB3 HIS A 114 10.440 -9.723 -2.790 1.00 0.00 H new ATOM 0 HD2 HIS A 114 8.589 -10.502 0.301 1.00 0.00 H new ATOM 0 HE1 HIS A 114 10.681 -14.092 -0.552 1.00 0.00 H new ATOM 0 HE2 HIS A 114 9.385 -12.807 1.223 1.00 0.00 H new ATOM 908 N ILE A 115 9.168 -6.587 -1.932 1.00 0.00 N ATOM 909 CA ILE A 115 9.605 -5.293 -2.441 1.00 0.00 C ATOM 910 C ILE A 115 10.887 -4.836 -1.753 1.00 0.00 C ATOM 911 O ILE A 115 10.968 -4.807 -0.524 1.00 0.00 O ATOM 912 CB ILE A 115 8.521 -4.217 -2.249 1.00 0.00 C ATOM 913 CG1 ILE A 115 7.207 -4.666 -2.891 1.00 0.00 C ATOM 914 CG2 ILE A 115 8.979 -2.891 -2.839 1.00 0.00 C ATOM 915 CD1 ILE A 115 6.046 -3.738 -2.605 1.00 0.00 C ATOM 0 H ILE A 115 8.974 -6.603 -0.931 1.00 0.00 H new ATOM 0 HA ILE A 115 9.793 -5.421 -3.507 1.00 0.00 H new ATOM 0 HB ILE A 115 8.353 -4.078 -1.181 1.00 0.00 H new ATOM 0 HG12 ILE A 115 7.346 -4.740 -3.970 1.00 0.00 H new ATOM 0 HG13 ILE A 115 6.960 -5.665 -2.533 1.00 0.00 H new ATOM 0 HG21 ILE A 115 8.201 -2.141 -2.695 1.00 0.00 H new ATOM 0 HG22 ILE A 115 9.893 -2.567 -2.340 1.00 0.00 H new ATOM 0 HG23 ILE A 115 9.172 -3.014 -3.905 1.00 0.00 H new ATOM 0 HD11 ILE A 115 5.148 -4.118 -3.091 1.00 0.00 H new ATOM 0 HD12 ILE A 115 5.881 -3.683 -1.529 1.00 0.00 H new ATOM 0 HD13 ILE A 115 6.272 -2.743 -2.988 1.00 0.00 H new ATOM 927 N ASP A 116 11.886 -4.478 -2.552 1.00 0.00 N ATOM 928 CA ASP A 116 13.164 -4.018 -2.020 1.00 0.00 C ATOM 929 C ASP A 116 12.999 -2.697 -1.276 1.00 0.00 C ATOM 930 O ASP A 116 12.255 -1.809 -1.695 1.00 0.00 O ATOM 931 CB ASP A 116 14.183 -3.859 -3.149 1.00 0.00 C ATOM 932 CG ASP A 116 15.613 -3.984 -2.661 1.00 0.00 C ATOM 933 OD1 ASP A 116 16.029 -5.113 -2.327 1.00 0.00 O ATOM 934 OD2 ASP A 116 16.315 -2.953 -2.613 1.00 0.00 O ATOM 0 H ASP A 116 11.836 -4.497 -3.571 1.00 0.00 H new ATOM 0 HA ASP A 116 13.528 -4.767 -1.316 1.00 0.00 H new ATOM 0 HB2 ASP A 116 13.996 -4.614 -3.912 1.00 0.00 H new ATOM 0 HB3 ASP A 116 14.048 -2.887 -3.622 1.00 0.00 H new