USER MOD reduce.3.24.130724 H: found=0, std=0, add=516, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 517 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 41 MET CE :methyl 179:sc= 0 (180deg=-0.00426) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 56 TYR OH : rot 180:sc= 0 USER MOD Single : A 58 GLN : amide:sc= 0.909 K(o=0.91,f=-0.62) USER MOD Single : A 61 GLN :FLIP amide:sc= -0.0385 F(o=-0.86!,f=-0.039) USER MOD Single : A 66 SER OG : rot 180:sc= 0 USER MOD Single : A 69 THR OG1 : rot 180:sc= 0 USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 72 THR OG1 : rot 180:sc= 0 USER MOD Single : A 79 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 80 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0186) USER MOD Single : A 82 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 84 SER OG : rot 1:sc= 0.102 USER MOD Single : A 85 THR OG1 : rot 141:sc= 1.31 USER MOD Single : A 87 LYS NZ :NH3+ -144:sc= 0.316 (180deg=0.0155) USER MOD Single : A 91 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 94 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 101 N LEU A 38 -7.553 6.184 -5.413 1.00 0.00 N ATOM 102 CA LEU A 38 -8.087 7.164 -4.457 1.00 0.00 C ATOM 103 C LEU A 38 -7.767 6.837 -2.985 1.00 0.00 C ATOM 104 O LEU A 38 -7.055 7.589 -2.317 1.00 0.00 O ATOM 105 CB LEU A 38 -9.598 7.278 -4.724 1.00 0.00 C ATOM 106 CG LEU A 38 -10.336 8.317 -3.869 1.00 0.00 C ATOM 107 CD1 LEU A 38 -9.877 9.747 -4.179 1.00 0.00 C ATOM 108 CD2 LEU A 38 -11.836 8.203 -4.149 1.00 0.00 C ATOM 0 HA LEU A 38 -7.596 8.125 -4.613 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -9.747 7.524 -5.775 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -10.055 6.303 -4.557 1.00 0.00 H new ATOM 0 HG LEU A 38 -10.113 8.116 -2.821 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -10.425 10.449 -3.551 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -8.809 9.838 -3.978 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -10.069 9.972 -5.228 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -12.375 8.936 -3.548 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -12.024 8.391 -5.206 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -12.179 7.201 -3.892 1.00 0.00 H new ATOM 120 N ILE A 39 -8.256 5.696 -2.479 1.00 0.00 N ATOM 121 CA ILE A 39 -8.099 5.309 -1.070 1.00 0.00 C ATOM 122 C ILE A 39 -6.638 4.946 -0.761 1.00 0.00 C ATOM 123 O ILE A 39 -6.088 5.427 0.228 1.00 0.00 O ATOM 124 CB ILE A 39 -9.093 4.194 -0.682 1.00 0.00 C ATOM 125 CG1 ILE A 39 -10.530 4.736 -0.894 1.00 0.00 C ATOM 126 CG2 ILE A 39 -8.870 3.745 0.776 1.00 0.00 C ATOM 127 CD1 ILE A 39 -11.642 3.789 -0.440 1.00 0.00 C ATOM 0 H ILE A 39 -8.772 5.015 -3.036 1.00 0.00 H new ATOM 0 HA ILE A 39 -8.346 6.167 -0.445 1.00 0.00 H new ATOM 0 HB ILE A 39 -8.938 3.316 -1.309 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -10.632 5.679 -0.356 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -10.668 4.957 -1.952 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -9.582 2.959 1.027 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -7.855 3.365 0.888 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -9.016 4.594 1.444 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -12.612 4.251 -0.626 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -11.573 2.854 -0.995 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -11.535 3.587 0.626 1.00 0.00 H new ATOM 139 N VAL A 40 -5.983 4.150 -1.618 1.00 0.00 N ATOM 140 CA VAL A 40 -4.573 3.764 -1.408 1.00 0.00 C ATOM 141 C VAL A 40 -3.635 4.972 -1.339 1.00 0.00 C ATOM 142 O VAL A 40 -2.727 4.986 -0.515 1.00 0.00 O ATOM 143 CB VAL A 40 -4.063 2.730 -2.436 1.00 0.00 C ATOM 144 CG1 VAL A 40 -4.796 1.398 -2.279 1.00 0.00 C ATOM 145 CG2 VAL A 40 -4.206 3.185 -3.892 1.00 0.00 C ATOM 0 H VAL A 40 -6.402 3.760 -2.462 1.00 0.00 H new ATOM 0 HA VAL A 40 -4.558 3.277 -0.433 1.00 0.00 H new ATOM 0 HB VAL A 40 -3.000 2.618 -2.222 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -4.419 0.687 -3.014 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -4.628 1.006 -1.276 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -5.864 1.550 -2.435 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -3.827 2.407 -4.555 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -5.257 3.371 -4.114 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -3.636 4.101 -4.045 1.00 0.00 H new ATOM 155 N MET A 41 -3.879 6.026 -2.124 1.00 0.00 N ATOM 156 CA MET A 41 -3.100 7.265 -2.031 1.00 0.00 C ATOM 157 C MET A 41 -3.460 8.083 -0.784 1.00 0.00 C ATOM 158 O MET A 41 -2.565 8.610 -0.119 1.00 0.00 O ATOM 159 CB MET A 41 -3.294 8.071 -3.325 1.00 0.00 C ATOM 160 CG MET A 41 -2.293 9.223 -3.447 1.00 0.00 C ATOM 161 SD MET A 41 -2.275 10.013 -5.080 1.00 0.00 S ATOM 162 CE MET A 41 -3.873 10.872 -5.040 1.00 0.00 C ATOM 0 H MET A 41 -4.612 6.046 -2.833 1.00 0.00 H new ATOM 0 HA MET A 41 -2.045 7.013 -1.921 1.00 0.00 H new ATOM 0 HB2 MET A 41 -3.187 7.408 -4.183 1.00 0.00 H new ATOM 0 HB3 MET A 41 -4.308 8.469 -3.354 1.00 0.00 H new ATOM 0 HG2 MET A 41 -2.526 9.975 -2.693 1.00 0.00 H new ATOM 0 HG3 MET A 41 -1.294 8.848 -3.225 1.00 0.00 H new ATOM 0 HE1 MET A 41 -4.012 11.426 -5.969 1.00 0.00 H new ATOM 0 HE2 MET A 41 -4.675 10.143 -4.929 1.00 0.00 H new ATOM 0 HE3 MET A 41 -3.893 11.564 -4.198 1.00 0.00 H new ATOM 172 N ARG A 42 -4.754 8.166 -0.435 1.00 0.00 N ATOM 173 CA ARG A 42 -5.226 8.935 0.725 1.00 0.00 C ATOM 174 C ARG A 42 -4.723 8.394 2.051 1.00 0.00 C ATOM 175 O ARG A 42 -4.341 9.195 2.909 1.00 0.00 O ATOM 176 CB ARG A 42 -6.771 9.047 0.692 1.00 0.00 C ATOM 177 CG ARG A 42 -7.383 9.897 1.826 1.00 0.00 C ATOM 178 CD ARG A 42 -6.756 11.293 1.886 1.00 0.00 C ATOM 179 NE ARG A 42 -7.538 12.233 2.722 1.00 0.00 N ATOM 180 CZ ARG A 42 -7.627 13.537 2.535 1.00 0.00 C ATOM 181 NH1 ARG A 42 -6.998 14.102 1.537 1.00 0.00 N ATOM 182 NH2 ARG A 42 -8.460 14.249 3.235 1.00 0.00 N ATOM 0 H ARG A 42 -5.502 7.701 -0.950 1.00 0.00 H new ATOM 0 HA ARG A 42 -4.799 9.935 0.647 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -7.070 9.474 -0.265 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -7.195 8.044 0.739 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -8.459 9.987 1.674 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -7.237 9.391 2.780 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -5.744 11.216 2.283 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -6.673 11.694 0.876 1.00 0.00 H new ATOM 0 HE ARG A 42 -8.052 11.839 3.510 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -6.437 13.535 0.901 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -7.068 15.110 1.395 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -9.051 13.801 3.935 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -8.522 15.256 3.084 1.00 0.00 H new ATOM 196 N VAL A 43 -4.774 7.086 2.279 1.00 0.00 N ATOM 197 CA VAL A 43 -4.502 6.538 3.626 1.00 0.00 C ATOM 198 C VAL A 43 -3.018 6.445 3.952 1.00 0.00 C ATOM 199 O VAL A 43 -2.679 6.795 5.089 1.00 0.00 O ATOM 200 CB VAL A 43 -5.250 5.184 3.886 1.00 0.00 C ATOM 201 CG1 VAL A 43 -6.766 5.339 3.636 1.00 0.00 C ATOM 202 CG2 VAL A 43 -4.677 4.007 3.075 1.00 0.00 C ATOM 0 H VAL A 43 -4.996 6.387 1.570 1.00 0.00 H new ATOM 0 HA VAL A 43 -4.915 7.266 4.324 1.00 0.00 H new ATOM 0 HB VAL A 43 -5.087 4.939 4.936 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -7.265 4.388 3.822 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -7.170 6.098 4.306 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -6.935 5.641 2.602 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -5.239 3.101 3.301 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -4.756 4.226 2.010 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -3.630 3.859 3.338 1.00 0.00 H new ATOM 212 N ILE A 44 -2.165 5.975 3.049 1.00 0.00 N ATOM 213 CA ILE A 44 -0.775 5.570 3.463 1.00 0.00 C ATOM 214 C ILE A 44 0.035 6.837 3.796 1.00 0.00 C ATOM 215 O ILE A 44 0.774 6.876 4.792 1.00 0.00 O ATOM 216 CB ILE A 44 -0.087 4.840 2.263 1.00 0.00 C ATOM 217 CG1 ILE A 44 -0.937 3.642 1.794 1.00 0.00 C ATOM 218 CG2 ILE A 44 1.304 4.354 2.739 1.00 0.00 C ATOM 219 CD1 ILE A 44 -0.472 3.000 0.488 1.00 0.00 C ATOM 0 H ILE A 44 -2.374 5.858 2.057 1.00 0.00 H new ATOM 0 HA ILE A 44 -0.820 4.913 4.332 1.00 0.00 H new ATOM 0 HB ILE A 44 0.015 5.523 1.420 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -0.934 2.884 2.577 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -1.969 3.972 1.673 1.00 0.00 H new ATOM 0 HG21 ILE A 44 1.809 3.840 1.921 1.00 0.00 H new ATOM 0 HG22 ILE A 44 1.901 5.210 3.053 1.00 0.00 H new ATOM 0 HG23 ILE A 44 1.183 3.669 3.578 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -1.129 2.167 0.238 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -0.503 3.740 -0.312 1.00 0.00 H new ATOM 0 HD13 ILE A 44 0.548 2.635 0.605 1.00 0.00 H new ATOM 231 N TRP A 45 -0.159 7.900 2.991 1.00 0.00 N ATOM 232 CA TRP A 45 0.492 9.220 3.147 1.00 0.00 C ATOM 233 C TRP A 45 0.441 9.775 4.582 1.00 0.00 C ATOM 234 O TRP A 45 1.311 10.532 5.003 1.00 0.00 O ATOM 235 CB TRP A 45 -0.228 10.165 2.166 1.00 0.00 C ATOM 236 CG TRP A 45 0.069 11.623 2.310 1.00 0.00 C ATOM 237 CD1 TRP A 45 -0.481 12.433 3.241 1.00 0.00 C ATOM 238 CD2 TRP A 45 1.019 12.451 1.568 1.00 0.00 C ATOM 239 NE1 TRP A 45 0.123 13.670 3.194 1.00 0.00 N ATOM 240 CE2 TRP A 45 1.051 13.743 2.176 1.00 0.00 C ATOM 241 CE3 TRP A 45 1.873 12.235 0.462 1.00 0.00 C ATOM 242 CZ2 TRP A 45 1.901 14.764 1.717 1.00 0.00 C ATOM 243 CZ3 TRP A 45 2.709 13.260 -0.020 1.00 0.00 C ATOM 244 CH2 TRP A 45 2.729 14.519 0.609 1.00 0.00 C ATOM 0 H TRP A 45 -0.791 7.865 2.191 1.00 0.00 H new ATOM 0 HA TRP A 45 1.557 9.127 2.932 1.00 0.00 H new ATOM 0 HB2 TRP A 45 0.028 9.863 1.150 1.00 0.00 H new ATOM 0 HB3 TRP A 45 -1.303 10.022 2.280 1.00 0.00 H new ATOM 0 HD1 TRP A 45 -1.274 12.153 3.919 1.00 0.00 H new ATOM 0 HE1 TRP A 45 -0.089 14.437 3.832 1.00 0.00 H new ATOM 0 HE3 TRP A 45 1.884 11.269 -0.020 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 1.917 15.725 2.210 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 3.339 13.079 -0.878 1.00 0.00 H new ATOM 0 HH2 TRP A 45 3.381 15.297 0.240 1.00 0.00 H new ATOM 255 N SER A 46 -0.612 9.428 5.308 1.00 0.00 N ATOM 256 CA SER A 46 -0.947 10.039 6.600 1.00 0.00 C ATOM 257 C SER A 46 -0.020 9.580 7.733 1.00 0.00 C ATOM 258 O SER A 46 0.361 10.355 8.613 1.00 0.00 O ATOM 259 CB SER A 46 -2.401 9.667 6.900 1.00 0.00 C ATOM 260 OG SER A 46 -2.890 10.404 7.995 1.00 0.00 O ATOM 0 H SER A 46 -1.271 8.705 5.018 1.00 0.00 H new ATOM 0 HA SER A 46 -0.815 11.119 6.539 1.00 0.00 H new ATOM 0 HB2 SER A 46 -3.018 9.858 6.022 1.00 0.00 H new ATOM 0 HB3 SER A 46 -2.472 8.600 7.113 1.00 0.00 H new ATOM 0 HG SER A 46 -3.821 10.152 8.169 1.00 0.00 H new ATOM 266 N LEU A 47 0.323 8.293 7.722 1.00 0.00 N ATOM 267 CA LEU A 47 1.008 7.570 8.772 1.00 0.00 C ATOM 268 C LEU A 47 2.503 7.916 8.885 1.00 0.00 C ATOM 269 O LEU A 47 3.017 8.126 9.987 1.00 0.00 O ATOM 270 CB LEU A 47 0.719 6.110 8.384 1.00 0.00 C ATOM 271 CG LEU A 47 0.602 5.160 9.573 1.00 0.00 C ATOM 272 CD1 LEU A 47 -0.297 4.013 9.141 1.00 0.00 C ATOM 273 CD2 LEU A 47 1.984 4.651 9.932 1.00 0.00 C ATOM 0 H LEU A 47 0.112 7.695 6.923 1.00 0.00 H new ATOM 0 HA LEU A 47 0.664 7.819 9.776 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -0.208 6.074 7.812 1.00 0.00 H new ATOM 0 HB3 LEU A 47 1.513 5.756 7.727 1.00 0.00 H new ATOM 0 HG LEU A 47 0.182 5.656 10.448 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -0.408 3.308 9.965 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -1.276 4.403 8.863 1.00 0.00 H new ATOM 0 HD13 LEU A 47 0.147 3.505 8.285 1.00 0.00 H new ATOM 0 HD21 LEU A 47 1.912 3.971 10.781 1.00 0.00 H new ATOM 0 HD22 LEU A 47 2.410 4.123 9.079 1.00 0.00 H new ATOM 0 HD23 LEU A 47 2.625 5.493 10.195 1.00 0.00 H new ATOM 285 N GLY A 48 3.179 8.000 7.732 1.00 0.00 N ATOM 286 CA GLY A 48 4.595 8.366 7.567 1.00 0.00 C ATOM 287 C GLY A 48 5.326 7.315 6.730 1.00 0.00 C ATOM 288 O GLY A 48 5.635 7.544 5.563 1.00 0.00 O ATOM 0 H GLY A 48 2.729 7.804 6.838 1.00 0.00 H new ATOM 0 HA2 GLY A 48 4.671 9.341 7.085 1.00 0.00 H new ATOM 0 HA3 GLY A 48 5.070 8.456 8.544 1.00 0.00 H new ATOM 292 N GLU A 49 5.492 6.131 7.314 1.00 0.00 N ATOM 293 CA GLU A 49 5.922 4.914 6.635 1.00 0.00 C ATOM 294 C GLU A 49 5.129 3.721 7.189 1.00 0.00 C ATOM 295 O GLU A 49 4.841 3.657 8.385 1.00 0.00 O ATOM 296 CB GLU A 49 7.442 4.707 6.731 1.00 0.00 C ATOM 297 CG GLU A 49 8.093 4.538 8.118 1.00 0.00 C ATOM 298 CD GLU A 49 8.713 5.832 8.678 1.00 0.00 C ATOM 299 OE1 GLU A 49 9.473 6.496 7.930 1.00 0.00 O ATOM 300 OE2 GLU A 49 8.538 6.129 9.882 1.00 0.00 O ATOM 0 H GLU A 49 5.324 5.989 8.310 1.00 0.00 H new ATOM 0 HA GLU A 49 5.709 5.006 5.570 1.00 0.00 H new ATOM 0 HB2 GLU A 49 7.690 3.824 6.142 1.00 0.00 H new ATOM 0 HB3 GLU A 49 7.920 5.558 6.246 1.00 0.00 H new ATOM 0 HG2 GLU A 49 7.342 4.174 8.819 1.00 0.00 H new ATOM 0 HG3 GLU A 49 8.867 3.774 8.054 1.00 0.00 H new ATOM 307 N ALA A 50 4.747 2.774 6.329 1.00 0.00 N ATOM 308 CA ALA A 50 3.798 1.718 6.676 1.00 0.00 C ATOM 309 C ALA A 50 4.285 0.343 6.203 1.00 0.00 C ATOM 310 O ALA A 50 4.884 0.213 5.133 1.00 0.00 O ATOM 311 CB ALA A 50 2.453 2.101 6.046 1.00 0.00 C ATOM 0 H ALA A 50 5.089 2.719 5.370 1.00 0.00 H new ATOM 0 HA ALA A 50 3.696 1.633 7.758 1.00 0.00 H new ATOM 0 HB1 ALA A 50 1.711 1.338 6.280 1.00 0.00 H new ATOM 0 HB2 ALA A 50 2.125 3.061 6.445 1.00 0.00 H new ATOM 0 HB3 ALA A 50 2.566 2.177 4.965 1.00 0.00 H new ATOM 317 N ARG A 51 4.009 -0.717 6.979 1.00 0.00 N ATOM 318 CA ARG A 51 4.256 -2.098 6.540 1.00 0.00 C ATOM 319 C ARG A 51 3.170 -2.518 5.528 1.00 0.00 C ATOM 320 O ARG A 51 2.085 -1.946 5.498 1.00 0.00 O ATOM 321 CB ARG A 51 4.346 -3.075 7.740 1.00 0.00 C ATOM 322 CG ARG A 51 5.734 -3.159 8.412 1.00 0.00 C ATOM 323 CD ARG A 51 6.031 -2.074 9.461 1.00 0.00 C ATOM 324 NE ARG A 51 7.412 -2.168 10.000 1.00 0.00 N ATOM 325 CZ ARG A 51 7.866 -2.886 11.023 1.00 0.00 C ATOM 326 NH1 ARG A 51 7.111 -3.695 11.713 1.00 0.00 N ATOM 327 NH2 ARG A 51 9.119 -2.811 11.371 1.00 0.00 N ATOM 0 H ARG A 51 3.614 -0.643 7.916 1.00 0.00 H new ATOM 0 HA ARG A 51 5.225 -2.142 6.044 1.00 0.00 H new ATOM 0 HB2 ARG A 51 3.614 -2.774 8.490 1.00 0.00 H new ATOM 0 HB3 ARG A 51 4.063 -4.071 7.400 1.00 0.00 H new ATOM 0 HG2 ARG A 51 5.829 -4.135 8.888 1.00 0.00 H new ATOM 0 HG3 ARG A 51 6.497 -3.107 7.636 1.00 0.00 H new ATOM 0 HD2 ARG A 51 5.885 -1.091 9.014 1.00 0.00 H new ATOM 0 HD3 ARG A 51 5.318 -2.160 10.281 1.00 0.00 H new ATOM 0 HE ARG A 51 8.110 -1.602 9.518 1.00 0.00 H new ATOM 0 HH11 ARG A 51 6.124 -3.798 11.476 1.00 0.00 H new ATOM 0 HH12 ARG A 51 7.507 -4.224 12.490 1.00 0.00 H new ATOM 0 HH21 ARG A 51 9.755 -2.200 10.858 1.00 0.00 H new ATOM 0 HH22 ARG A 51 9.464 -3.363 12.156 1.00 0.00 H new ATOM 341 N VAL A 52 3.415 -3.561 4.734 1.00 0.00 N ATOM 342 CA VAL A 52 2.417 -4.111 3.776 1.00 0.00 C ATOM 343 C VAL A 52 1.094 -4.571 4.413 1.00 0.00 C ATOM 344 O VAL A 52 0.018 -4.377 3.846 1.00 0.00 O ATOM 345 CB VAL A 52 3.036 -5.191 2.869 1.00 0.00 C ATOM 346 CG1 VAL A 52 4.346 -5.742 3.434 1.00 0.00 C ATOM 347 CG2 VAL A 52 2.093 -6.363 2.596 1.00 0.00 C ATOM 0 H VAL A 52 4.306 -4.058 4.726 1.00 0.00 H new ATOM 0 HA VAL A 52 2.132 -3.266 3.148 1.00 0.00 H new ATOM 0 HB VAL A 52 3.232 -4.677 1.928 1.00 0.00 H new ATOM 0 HG11 VAL A 52 4.743 -6.500 2.759 1.00 0.00 H new ATOM 0 HG12 VAL A 52 5.068 -4.932 3.535 1.00 0.00 H new ATOM 0 HG13 VAL A 52 4.162 -6.188 4.412 1.00 0.00 H new ATOM 0 HG21 VAL A 52 2.590 -7.088 1.951 1.00 0.00 H new ATOM 0 HG22 VAL A 52 1.824 -6.840 3.538 1.00 0.00 H new ATOM 0 HG23 VAL A 52 1.192 -5.998 2.104 1.00 0.00 H new ATOM 357 N ASP A 53 1.166 -5.198 5.580 1.00 0.00 N ATOM 358 CA ASP A 53 -0.011 -5.603 6.334 1.00 0.00 C ATOM 359 C ASP A 53 -0.718 -4.389 6.968 1.00 0.00 C ATOM 360 O ASP A 53 -1.910 -4.458 7.227 1.00 0.00 O ATOM 361 CB ASP A 53 0.420 -6.756 7.232 1.00 0.00 C ATOM 362 CG ASP A 53 -0.423 -7.009 8.475 1.00 0.00 C ATOM 363 OD1 ASP A 53 -0.190 -6.353 9.510 1.00 0.00 O ATOM 364 OD2 ASP A 53 -1.258 -7.935 8.467 1.00 0.00 O ATOM 0 H ASP A 53 2.048 -5.441 6.032 1.00 0.00 H new ATOM 0 HA ASP A 53 -0.819 -5.998 5.718 1.00 0.00 H new ATOM 0 HB2 ASP A 53 0.427 -7.668 6.635 1.00 0.00 H new ATOM 0 HB3 ASP A 53 1.447 -6.575 7.549 1.00 0.00 H new ATOM 369 N GLU A 54 -0.031 -3.252 7.110 1.00 0.00 N ATOM 370 CA GLU A 54 -0.643 -1.979 7.522 1.00 0.00 C ATOM 371 C GLU A 54 -1.448 -1.316 6.386 1.00 0.00 C ATOM 372 O GLU A 54 -2.632 -1.027 6.522 1.00 0.00 O ATOM 373 CB GLU A 54 0.462 -1.031 8.009 1.00 0.00 C ATOM 374 CG GLU A 54 0.101 -0.218 9.262 1.00 0.00 C ATOM 375 CD GLU A 54 -1.167 0.638 9.149 1.00 0.00 C ATOM 376 OE1 GLU A 54 -1.418 1.207 8.067 1.00 0.00 O ATOM 377 OE2 GLU A 54 -1.876 0.756 10.180 1.00 0.00 O ATOM 0 H GLU A 54 0.973 -3.185 6.942 1.00 0.00 H new ATOM 0 HA GLU A 54 -1.348 -2.188 8.326 1.00 0.00 H new ATOM 0 HB2 GLU A 54 1.358 -1.615 8.217 1.00 0.00 H new ATOM 0 HB3 GLU A 54 0.711 -0.341 7.203 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -0.019 -0.906 10.099 1.00 0.00 H new ATOM 0 HG3 GLU A 54 0.939 0.435 9.504 1.00 0.00 H new ATOM 384 N ILE A 55 -0.832 -1.150 5.211 1.00 0.00 N ATOM 385 CA ILE A 55 -1.514 -0.550 4.038 1.00 0.00 C ATOM 386 C ILE A 55 -2.732 -1.355 3.598 1.00 0.00 C ATOM 387 O ILE A 55 -3.768 -0.772 3.287 1.00 0.00 O ATOM 388 CB ILE A 55 -0.567 -0.344 2.841 1.00 0.00 C ATOM 389 CG1 ILE A 55 0.083 -1.666 2.423 1.00 0.00 C ATOM 390 CG2 ILE A 55 0.535 0.655 3.165 1.00 0.00 C ATOM 391 CD1 ILE A 55 1.378 -1.568 1.629 1.00 0.00 C ATOM 0 H ILE A 55 0.136 -1.419 5.038 1.00 0.00 H new ATOM 0 HA ILE A 55 -1.852 0.430 4.375 1.00 0.00 H new ATOM 0 HB ILE A 55 -1.175 0.044 2.024 1.00 0.00 H new ATOM 0 HG12 ILE A 55 0.279 -2.249 3.323 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -0.639 -2.228 1.830 1.00 0.00 H new ATOM 0 HG21 ILE A 55 1.184 0.775 2.297 1.00 0.00 H new ATOM 0 HG22 ILE A 55 0.090 1.617 3.422 1.00 0.00 H new ATOM 0 HG23 ILE A 55 1.121 0.290 4.008 1.00 0.00 H new ATOM 0 HD11 ILE A 55 1.737 -2.570 1.394 1.00 0.00 H new ATOM 0 HD12 ILE A 55 1.197 -1.021 0.704 1.00 0.00 H new ATOM 0 HD13 ILE A 55 2.128 -1.043 2.220 1.00 0.00 H new ATOM 403 N TYR A 56 -2.648 -2.690 3.627 1.00 0.00 N ATOM 404 CA TYR A 56 -3.780 -3.571 3.451 1.00 0.00 C ATOM 405 C TYR A 56 -4.881 -3.364 4.494 1.00 0.00 C ATOM 406 O TYR A 56 -6.060 -3.429 4.162 1.00 0.00 O ATOM 407 CB TYR A 56 -3.224 -4.984 3.534 1.00 0.00 C ATOM 408 CG TYR A 56 -4.286 -6.049 3.595 1.00 0.00 C ATOM 409 CD1 TYR A 56 -5.237 -6.146 2.568 1.00 0.00 C ATOM 410 CD2 TYR A 56 -4.325 -6.920 4.692 1.00 0.00 C ATOM 411 CE1 TYR A 56 -6.280 -7.085 2.662 1.00 0.00 C ATOM 412 CE2 TYR A 56 -5.368 -7.865 4.799 1.00 0.00 C ATOM 413 CZ TYR A 56 -6.357 -7.934 3.790 1.00 0.00 C ATOM 414 OH TYR A 56 -7.368 -8.839 3.860 1.00 0.00 O ATOM 0 H TYR A 56 -1.769 -3.186 3.777 1.00 0.00 H new ATOM 0 HA TYR A 56 -4.259 -3.365 2.494 1.00 0.00 H new ATOM 0 HB2 TYR A 56 -2.588 -5.166 2.668 1.00 0.00 H new ATOM 0 HB3 TYR A 56 -2.590 -5.064 4.417 1.00 0.00 H new ATOM 0 HD1 TYR A 56 -5.168 -5.500 1.705 1.00 0.00 H new ATOM 0 HD2 TYR A 56 -3.560 -6.868 5.453 1.00 0.00 H new ATOM 0 HE1 TYR A 56 -7.018 -7.157 1.877 1.00 0.00 H new ATOM 0 HE2 TYR A 56 -5.411 -8.532 5.647 1.00 0.00 H new ATOM 0 HH TYR A 56 -7.290 -9.353 4.691 1.00 0.00 H new ATOM 424 N ALA A 57 -4.517 -3.070 5.741 1.00 0.00 N ATOM 425 CA ALA A 57 -5.489 -2.836 6.807 1.00 0.00 C ATOM 426 C ALA A 57 -6.408 -1.630 6.526 1.00 0.00 C ATOM 427 O ALA A 57 -7.455 -1.511 7.160 1.00 0.00 O ATOM 428 CB ALA A 57 -4.757 -2.658 8.140 1.00 0.00 C ATOM 0 H ALA A 57 -3.545 -2.988 6.040 1.00 0.00 H new ATOM 0 HA ALA A 57 -6.137 -3.711 6.856 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -5.484 -2.484 8.934 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -4.184 -3.558 8.364 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -4.081 -1.805 8.073 1.00 0.00 H new ATOM 434 N GLN A 58 -6.054 -0.764 5.569 1.00 0.00 N ATOM 435 CA GLN A 58 -6.890 0.379 5.228 1.00 0.00 C ATOM 436 C GLN A 58 -7.895 0.073 4.104 1.00 0.00 C ATOM 437 O GLN A 58 -8.542 0.979 3.582 1.00 0.00 O ATOM 438 CB GLN A 58 -5.988 1.550 4.853 1.00 0.00 C ATOM 439 CG GLN A 58 -4.807 1.838 5.781 1.00 0.00 C ATOM 440 CD GLN A 58 -5.150 1.895 7.253 1.00 0.00 C ATOM 441 OE1 GLN A 58 -6.260 2.147 7.705 1.00 0.00 O ATOM 442 NE2 GLN A 58 -4.159 1.668 8.064 1.00 0.00 N ATOM 0 H GLN A 58 -5.196 -0.838 5.022 1.00 0.00 H new ATOM 0 HA GLN A 58 -7.492 0.633 6.101 1.00 0.00 H new ATOM 0 HB2 GLN A 58 -5.597 1.370 3.852 1.00 0.00 H new ATOM 0 HB3 GLN A 58 -6.603 2.448 4.798 1.00 0.00 H new ATOM 0 HG2 GLN A 58 -4.049 1.069 5.629 1.00 0.00 H new ATOM 0 HG3 GLN A 58 -4.359 2.788 5.491 1.00 0.00 H new ATOM 0 HE21 GLN A 58 -3.233 1.458 7.691 1.00 0.00 H new ATOM 0 HE22 GLN A 58 -4.308 1.700 9.073 1.00 0.00 H new ATOM 451 N ILE A 59 -8.006 -1.194 3.688 1.00 0.00 N ATOM 452 CA ILE A 59 -8.824 -1.655 2.567 1.00 0.00 C ATOM 453 C ILE A 59 -10.044 -2.423 3.110 1.00 0.00 C ATOM 454 O ILE A 59 -9.948 -3.617 3.407 1.00 0.00 O ATOM 455 CB ILE A 59 -7.913 -2.467 1.631 1.00 0.00 C ATOM 456 CG1 ILE A 59 -6.786 -1.516 1.161 1.00 0.00 C ATOM 457 CG2 ILE A 59 -8.657 -3.070 0.435 1.00 0.00 C ATOM 458 CD1 ILE A 59 -5.806 -2.171 0.217 1.00 0.00 C ATOM 0 H ILE A 59 -7.506 -1.956 4.145 1.00 0.00 H new ATOM 0 HA ILE A 59 -9.238 -0.836 1.979 1.00 0.00 H new ATOM 0 HB ILE A 59 -7.513 -3.323 2.175 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -7.231 -0.652 0.669 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -6.247 -1.144 2.032 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -7.956 -3.630 -0.185 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -9.440 -3.739 0.793 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -9.105 -2.271 -0.155 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -5.043 -1.449 -0.073 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -5.334 -3.019 0.713 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -6.333 -2.518 -0.671 1.00 0.00 H new ATOM 470 N PRO A 60 -11.191 -1.746 3.321 1.00 0.00 N ATOM 471 CA PRO A 60 -12.328 -2.324 4.027 1.00 0.00 C ATOM 472 C PRO A 60 -13.061 -3.423 3.238 1.00 0.00 C ATOM 473 O PRO A 60 -13.031 -3.485 2.006 1.00 0.00 O ATOM 474 CB PRO A 60 -13.254 -1.141 4.344 1.00 0.00 C ATOM 475 CG PRO A 60 -12.916 -0.107 3.272 1.00 0.00 C ATOM 476 CD PRO A 60 -11.433 -0.341 3.023 1.00 0.00 C ATOM 0 HA PRO A 60 -11.988 -2.839 4.926 1.00 0.00 H new ATOM 0 HB2 PRO A 60 -14.303 -1.433 4.300 1.00 0.00 H new ATOM 0 HB3 PRO A 60 -13.074 -0.751 5.346 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -13.505 -0.257 2.367 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -13.112 0.909 3.616 1.00 0.00 H new ATOM 0 HD2 PRO A 60 -11.170 -0.110 1.991 1.00 0.00 H new ATOM 0 HD3 PRO A 60 -10.825 0.303 3.658 1.00 0.00 H new ATOM 484 N GLN A 61 -13.837 -4.224 3.979 1.00 0.00 N ATOM 485 CA GLN A 61 -14.801 -5.206 3.448 1.00 0.00 C ATOM 486 C GLN A 61 -15.788 -4.633 2.423 1.00 0.00 C ATOM 487 O GLN A 61 -16.408 -5.392 1.695 1.00 0.00 O ATOM 488 CB GLN A 61 -15.503 -5.941 4.599 1.00 0.00 C ATOM 489 CG GLN A 61 -16.507 -5.037 5.314 1.00 0.00 C ATOM 490 CD GLN A 61 -17.982 -5.314 4.978 1.00 0.00 C ATOM 491 OE1 GLN A 61 -18.336 -5.619 3.755 1.00 0.00 O flip ATOM 492 NE2 GLN A 61 -18.828 -5.237 5.844 1.00 0.00 N flip ATOM 0 H GLN A 61 -13.813 -4.209 4.999 1.00 0.00 H new ATOM 0 HA GLN A 61 -14.222 -5.932 2.877 1.00 0.00 H new ATOM 0 HB2 GLN A 61 -16.017 -6.820 4.210 1.00 0.00 H new ATOM 0 HB3 GLN A 61 -14.759 -6.296 5.313 1.00 0.00 H new ATOM 0 HG2 GLN A 61 -16.368 -5.144 6.390 1.00 0.00 H new ATOM 0 HG3 GLN A 61 -16.281 -4.000 5.065 1.00 0.00 H new ATOM 0 HE21 GLN A 61 -18.560 -5.000 6.799 1.00 0.00 H new ATOM 0 HE22 GLN A 61 -19.807 -5.409 5.617 1.00 0.00 H new ATOM 501 N GLU A 62 -15.932 -3.311 2.354 1.00 0.00 N ATOM 502 CA GLU A 62 -16.697 -2.556 1.352 1.00 0.00 C ATOM 503 C GLU A 62 -16.283 -2.851 -0.110 1.00 0.00 C ATOM 504 O GLU A 62 -17.099 -2.784 -1.028 1.00 0.00 O ATOM 505 CB GLU A 62 -16.447 -1.092 1.736 1.00 0.00 C ATOM 506 CG GLU A 62 -17.173 -0.035 0.916 1.00 0.00 C ATOM 507 CD GLU A 62 -16.984 1.368 1.514 1.00 0.00 C ATOM 508 OE1 GLU A 62 -16.133 1.581 2.413 1.00 0.00 O ATOM 509 OE2 GLU A 62 -17.690 2.293 1.052 1.00 0.00 O ATOM 0 H GLU A 62 -15.491 -2.696 3.038 1.00 0.00 H new ATOM 0 HA GLU A 62 -17.751 -2.833 1.366 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -16.726 -0.962 2.782 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -15.376 -0.900 1.666 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -16.801 -0.048 -0.108 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -18.236 -0.273 0.872 1.00 0.00 H new ATOM 516 N LEU A 63 -15.014 -3.212 -0.314 1.00 0.00 N ATOM 517 CA LEU A 63 -14.382 -3.528 -1.610 1.00 0.00 C ATOM 518 C LEU A 63 -14.389 -5.026 -1.953 1.00 0.00 C ATOM 519 O LEU A 63 -14.351 -5.437 -3.116 1.00 0.00 O ATOM 520 CB LEU A 63 -12.924 -3.050 -1.520 1.00 0.00 C ATOM 521 CG LEU A 63 -12.792 -1.554 -1.199 1.00 0.00 C ATOM 522 CD1 LEU A 63 -11.333 -1.231 -0.968 1.00 0.00 C ATOM 523 CD2 LEU A 63 -13.351 -0.733 -2.346 1.00 0.00 C ATOM 0 H LEU A 63 -14.357 -3.298 0.461 1.00 0.00 H new ATOM 0 HA LEU A 63 -14.951 -3.032 -2.397 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -12.407 -3.626 -0.752 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -12.422 -3.257 -2.465 1.00 0.00 H new ATOM 0 HG LEU A 63 -13.357 -1.311 -0.299 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -11.227 -0.171 -0.739 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -10.957 -1.822 -0.133 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -10.761 -1.467 -1.866 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -13.256 0.328 -2.114 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -12.797 -0.957 -3.258 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -14.403 -0.979 -2.491 1.00 0.00 H new ATOM 535 N GLU A 64 -14.447 -5.818 -0.887 1.00 0.00 N ATOM 536 CA GLU A 64 -14.412 -7.296 -0.848 1.00 0.00 C ATOM 537 C GLU A 64 -13.076 -7.889 -1.371 1.00 0.00 C ATOM 538 O GLU A 64 -13.047 -8.859 -2.130 1.00 0.00 O ATOM 539 CB GLU A 64 -15.671 -7.916 -1.511 1.00 0.00 C ATOM 540 CG GLU A 64 -17.006 -7.499 -0.859 1.00 0.00 C ATOM 541 CD GLU A 64 -18.249 -8.180 -1.477 1.00 0.00 C ATOM 542 OE1 GLU A 64 -18.111 -8.899 -2.502 1.00 0.00 O ATOM 543 OE2 GLU A 64 -19.363 -7.982 -0.936 1.00 0.00 O ATOM 0 H GLU A 64 -14.526 -5.423 0.050 1.00 0.00 H new ATOM 0 HA GLU A 64 -14.446 -7.586 0.202 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -15.690 -7.631 -2.563 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -15.587 -9.002 -1.476 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -16.968 -7.733 0.205 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -17.117 -6.418 -0.943 1.00 0.00 H new ATOM 550 N TRP A 65 -11.939 -7.287 -0.992 1.00 0.00 N ATOM 551 CA TRP A 65 -10.625 -7.596 -1.586 1.00 0.00 C ATOM 552 C TRP A 65 -9.721 -8.520 -0.749 1.00 0.00 C ATOM 553 O TRP A 65 -9.407 -8.257 0.415 1.00 0.00 O ATOM 554 CB TRP A 65 -9.862 -6.292 -1.869 1.00 0.00 C ATOM 555 CG TRP A 65 -10.282 -5.473 -3.054 1.00 0.00 C ATOM 556 CD1 TRP A 65 -11.333 -5.699 -3.878 1.00 0.00 C ATOM 557 CD2 TRP A 65 -9.640 -4.264 -3.564 1.00 0.00 C ATOM 558 NE1 TRP A 65 -11.394 -4.714 -4.843 1.00 0.00 N ATOM 559 CE2 TRP A 65 -10.377 -3.798 -4.695 1.00 0.00 C ATOM 560 CE3 TRP A 65 -8.516 -3.509 -3.173 1.00 0.00 C ATOM 561 CZ2 TRP A 65 -10.018 -2.638 -5.395 1.00 0.00 C ATOM 562 CZ3 TRP A 65 -8.156 -2.329 -3.857 1.00 0.00 C ATOM 563 CH2 TRP A 65 -8.912 -1.889 -4.959 1.00 0.00 C ATOM 0 H TRP A 65 -11.902 -6.572 -0.265 1.00 0.00 H new ATOM 0 HA TRP A 65 -10.856 -8.145 -2.499 1.00 0.00 H new ATOM 0 HB2 TRP A 65 -9.939 -5.661 -0.983 1.00 0.00 H new ATOM 0 HB3 TRP A 65 -8.808 -6.542 -1.992 1.00 0.00 H new ATOM 0 HD1 TRP A 65 -12.021 -6.527 -3.793 1.00 0.00 H new ATOM 0 HE1 TRP A 65 -12.104 -4.670 -5.574 1.00 0.00 H new ATOM 0 HE3 TRP A 65 -7.920 -3.840 -2.335 1.00 0.00 H new ATOM 0 HZ2 TRP A 65 -10.585 -2.324 -6.259 1.00 0.00 H new ATOM 0 HZ3 TRP A 65 -7.296 -1.761 -3.533 1.00 0.00 H new ATOM 0 HH2 TRP A 65 -8.642 -0.976 -5.469 1.00 0.00 H new ATOM 574 N SER A 66 -9.206 -9.560 -1.413 1.00 0.00 N ATOM 575 CA SER A 66 -8.119 -10.421 -0.924 1.00 0.00 C ATOM 576 C SER A 66 -6.797 -9.653 -0.783 1.00 0.00 C ATOM 577 O SER A 66 -6.517 -8.752 -1.580 1.00 0.00 O ATOM 578 CB SER A 66 -7.887 -11.585 -1.900 1.00 0.00 C ATOM 579 OG SER A 66 -9.042 -12.399 -2.040 1.00 0.00 O ATOM 0 H SER A 66 -9.544 -9.836 -2.335 1.00 0.00 H new ATOM 0 HA SER A 66 -8.424 -10.788 0.056 1.00 0.00 H new ATOM 0 HB2 SER A 66 -7.602 -11.190 -2.875 1.00 0.00 H new ATOM 0 HB3 SER A 66 -7.055 -12.194 -1.547 1.00 0.00 H new ATOM 0 HG SER A 66 -8.855 -13.126 -2.670 1.00 0.00 H new ATOM 585 N LEU A 67 -5.926 -10.061 0.155 1.00 0.00 N ATOM 586 CA LEU A 67 -4.601 -9.490 0.376 1.00 0.00 C ATOM 587 C LEU A 67 -3.700 -9.417 -0.874 1.00 0.00 C ATOM 588 O LEU A 67 -2.795 -8.590 -0.942 1.00 0.00 O ATOM 589 CB LEU A 67 -3.906 -10.304 1.476 1.00 0.00 C ATOM 590 CG LEU A 67 -3.181 -9.479 2.550 1.00 0.00 C ATOM 591 CD1 LEU A 67 -2.073 -10.334 3.129 1.00 0.00 C ATOM 592 CD2 LEU A 67 -2.541 -8.175 2.083 1.00 0.00 C ATOM 0 H LEU A 67 -6.139 -10.823 0.798 1.00 0.00 H new ATOM 0 HA LEU A 67 -4.754 -8.451 0.667 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -4.651 -10.931 1.966 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -3.184 -10.973 1.008 1.00 0.00 H new ATOM 0 HG LEU A 67 -3.957 -9.197 3.262 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -1.541 -9.770 3.896 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -2.501 -11.234 3.571 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -1.378 -10.614 2.337 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -2.060 -7.682 2.928 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -1.796 -8.389 1.317 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -3.309 -7.520 1.670 1.00 0.00 H new ATOM 604 N ALA A 68 -3.932 -10.278 -1.863 1.00 0.00 N ATOM 605 CA ALA A 68 -3.233 -10.210 -3.134 1.00 0.00 C ATOM 606 C ALA A 68 -3.494 -8.885 -3.878 1.00 0.00 C ATOM 607 O ALA A 68 -2.540 -8.255 -4.334 1.00 0.00 O ATOM 608 CB ALA A 68 -3.648 -11.422 -3.972 1.00 0.00 C ATOM 0 H ALA A 68 -4.609 -11.039 -1.801 1.00 0.00 H new ATOM 0 HA ALA A 68 -2.158 -10.234 -2.954 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -3.135 -11.393 -4.933 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -3.380 -12.338 -3.445 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -4.725 -11.400 -4.135 1.00 0.00 H new ATOM 614 N THR A 69 -4.753 -8.436 -3.982 1.00 0.00 N ATOM 615 CA THR A 69 -5.122 -7.333 -4.897 1.00 0.00 C ATOM 616 C THR A 69 -4.441 -6.004 -4.587 1.00 0.00 C ATOM 617 O THR A 69 -4.045 -5.288 -5.508 1.00 0.00 O ATOM 618 CB THR A 69 -6.632 -7.106 -4.938 1.00 0.00 C ATOM 619 OG1 THR A 69 -7.276 -8.286 -5.372 1.00 0.00 O ATOM 620 CG2 THR A 69 -7.001 -6.011 -5.940 1.00 0.00 C ATOM 0 H THR A 69 -5.535 -8.815 -3.448 1.00 0.00 H new ATOM 0 HA THR A 69 -4.764 -7.669 -5.870 1.00 0.00 H new ATOM 0 HB THR A 69 -6.945 -6.818 -3.934 1.00 0.00 H new ATOM 0 HG1 THR A 69 -8.245 -8.140 -5.396 1.00 0.00 H new ATOM 0 HG21 THR A 69 -8.082 -5.873 -5.946 1.00 0.00 H new ATOM 0 HG22 THR A 69 -6.517 -5.077 -5.653 1.00 0.00 H new ATOM 0 HG23 THR A 69 -6.667 -6.302 -6.936 1.00 0.00 H new ATOM 628 N VAL A 70 -4.249 -5.660 -3.316 1.00 0.00 N ATOM 629 CA VAL A 70 -3.517 -4.453 -2.967 1.00 0.00 C ATOM 630 C VAL A 70 -2.077 -4.469 -3.469 1.00 0.00 C ATOM 631 O VAL A 70 -1.601 -3.461 -3.987 1.00 0.00 O ATOM 632 CB VAL A 70 -3.611 -4.205 -1.459 1.00 0.00 C ATOM 633 CG1 VAL A 70 -3.062 -5.322 -0.578 1.00 0.00 C ATOM 634 CG2 VAL A 70 -2.873 -2.914 -1.125 1.00 0.00 C ATOM 0 H VAL A 70 -4.589 -6.198 -2.518 1.00 0.00 H new ATOM 0 HA VAL A 70 -3.986 -3.614 -3.481 1.00 0.00 H new ATOM 0 HB VAL A 70 -4.677 -4.149 -1.238 1.00 0.00 H new ATOM 0 HG11 VAL A 70 -3.176 -5.048 0.471 1.00 0.00 H new ATOM 0 HG12 VAL A 70 -3.611 -6.243 -0.774 1.00 0.00 H new ATOM 0 HG13 VAL A 70 -2.006 -5.475 -0.800 1.00 0.00 H new ATOM 0 HG21 VAL A 70 -2.933 -2.727 -0.053 1.00 0.00 H new ATOM 0 HG22 VAL A 70 -1.827 -3.006 -1.419 1.00 0.00 H new ATOM 0 HG23 VAL A 70 -3.330 -2.084 -1.664 1.00 0.00 H new ATOM 644 N LYS A 71 -1.368 -5.594 -3.356 1.00 0.00 N ATOM 645 CA LYS A 71 0.076 -5.646 -3.634 1.00 0.00 C ATOM 646 C LYS A 71 0.372 -5.420 -5.120 1.00 0.00 C ATOM 647 O LYS A 71 1.291 -4.680 -5.464 1.00 0.00 O ATOM 648 CB LYS A 71 0.655 -6.956 -3.098 1.00 0.00 C ATOM 649 CG LYS A 71 0.349 -7.107 -1.606 1.00 0.00 C ATOM 650 CD LYS A 71 1.051 -8.350 -1.083 1.00 0.00 C ATOM 651 CE LYS A 71 0.610 -8.663 0.354 1.00 0.00 C ATOM 652 NZ LYS A 71 1.466 -9.706 0.973 1.00 0.00 N ATOM 0 H LYS A 71 -1.770 -6.488 -3.073 1.00 0.00 H new ATOM 0 HA LYS A 71 0.573 -4.829 -3.112 1.00 0.00 H new ATOM 0 HB2 LYS A 71 0.235 -7.798 -3.648 1.00 0.00 H new ATOM 0 HB3 LYS A 71 1.733 -6.976 -3.258 1.00 0.00 H new ATOM 0 HG2 LYS A 71 0.687 -6.226 -1.061 1.00 0.00 H new ATOM 0 HG3 LYS A 71 -0.727 -7.187 -1.448 1.00 0.00 H new ATOM 0 HD2 LYS A 71 0.827 -9.198 -1.730 1.00 0.00 H new ATOM 0 HD3 LYS A 71 2.131 -8.203 -1.113 1.00 0.00 H new ATOM 0 HE2 LYS A 71 0.651 -7.754 0.954 1.00 0.00 H new ATOM 0 HE3 LYS A 71 -0.428 -8.997 0.352 1.00 0.00 H new ATOM 0 HZ1 LYS A 71 1.140 -9.892 1.943 1.00 0.00 H new ATOM 0 HZ2 LYS A 71 1.407 -10.581 0.414 1.00 0.00 H new ATOM 0 HZ3 LYS A 71 2.452 -9.377 0.997 1.00 0.00 H new ATOM 666 N THR A 72 -0.507 -5.950 -5.963 1.00 0.00 N ATOM 667 CA THR A 72 -0.544 -5.661 -7.422 1.00 0.00 C ATOM 668 C THR A 72 -0.749 -4.168 -7.712 1.00 0.00 C ATOM 669 O THR A 72 0.006 -3.569 -8.473 1.00 0.00 O ATOM 670 CB THR A 72 -1.599 -6.498 -8.200 1.00 0.00 C ATOM 671 OG1 THR A 72 -2.675 -5.748 -8.720 1.00 0.00 O ATOM 672 CG2 THR A 72 -2.295 -7.525 -7.324 1.00 0.00 C ATOM 0 H THR A 72 -1.231 -6.604 -5.664 1.00 0.00 H new ATOM 0 HA THR A 72 0.439 -5.961 -7.786 1.00 0.00 H new ATOM 0 HB THR A 72 -0.993 -6.938 -8.992 1.00 0.00 H new ATOM 0 HG1 THR A 72 -3.291 -6.345 -9.195 1.00 0.00 H new ATOM 0 HG21 THR A 72 -3.020 -8.080 -7.920 1.00 0.00 H new ATOM 0 HG22 THR A 72 -1.557 -8.215 -6.916 1.00 0.00 H new ATOM 0 HG23 THR A 72 -2.808 -7.018 -6.507 1.00 0.00 H new ATOM 680 N LEU A 73 -1.743 -3.550 -7.068 1.00 0.00 N ATOM 681 CA LEU A 73 -2.215 -2.201 -7.358 1.00 0.00 C ATOM 682 C LEU A 73 -1.161 -1.181 -6.896 1.00 0.00 C ATOM 683 O LEU A 73 -0.713 -0.296 -7.638 1.00 0.00 O ATOM 684 CB LEU A 73 -3.552 -2.137 -6.587 1.00 0.00 C ATOM 685 CG LEU A 73 -4.512 -0.985 -6.872 1.00 0.00 C ATOM 686 CD1 LEU A 73 -5.637 -1.064 -5.841 1.00 0.00 C ATOM 687 CD2 LEU A 73 -3.820 0.360 -6.761 1.00 0.00 C ATOM 0 H LEU A 73 -2.256 -3.993 -6.306 1.00 0.00 H new ATOM 0 HA LEU A 73 -2.367 -1.968 -8.412 1.00 0.00 H new ATOM 0 HB2 LEU A 73 -4.087 -3.067 -6.777 1.00 0.00 H new ATOM 0 HB3 LEU A 73 -3.318 -2.116 -5.523 1.00 0.00 H new ATOM 0 HG LEU A 73 -4.892 -1.073 -7.890 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -6.346 -0.254 -6.013 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -6.150 -2.021 -5.935 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -5.219 -0.974 -4.838 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -4.535 1.155 -6.971 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -3.425 0.484 -5.753 1.00 0.00 H new ATOM 0 HD23 LEU A 73 -3.002 0.409 -7.480 1.00 0.00 H new ATOM 699 N LEU A 74 -0.653 -1.430 -5.684 1.00 0.00 N ATOM 700 CA LEU A 74 0.501 -0.746 -5.107 1.00 0.00 C ATOM 701 C LEU A 74 1.659 -0.750 -6.071 1.00 0.00 C ATOM 702 O LEU A 74 2.175 0.300 -6.414 1.00 0.00 O ATOM 703 CB LEU A 74 0.973 -1.512 -3.872 1.00 0.00 C ATOM 704 CG LEU A 74 0.237 -1.087 -2.623 1.00 0.00 C ATOM 705 CD1 LEU A 74 0.723 -1.969 -1.493 1.00 0.00 C ATOM 706 CD2 LEU A 74 0.598 0.351 -2.253 1.00 0.00 C ATOM 0 H LEU A 74 -1.048 -2.135 -5.062 1.00 0.00 H new ATOM 0 HA LEU A 74 0.200 0.274 -4.869 1.00 0.00 H new ATOM 0 HB2 LEU A 74 0.828 -2.580 -4.032 1.00 0.00 H new ATOM 0 HB3 LEU A 74 2.042 -1.352 -3.734 1.00 0.00 H new ATOM 0 HG LEU A 74 -0.837 -1.166 -2.790 1.00 0.00 H new ATOM 0 HD11 LEU A 74 0.213 -1.692 -0.570 1.00 0.00 H new ATOM 0 HD12 LEU A 74 0.509 -3.012 -1.727 1.00 0.00 H new ATOM 0 HD13 LEU A 74 1.798 -1.839 -1.367 1.00 0.00 H new ATOM 0 HD21 LEU A 74 0.059 0.641 -1.351 1.00 0.00 H new ATOM 0 HD22 LEU A 74 1.671 0.422 -2.073 1.00 0.00 H new ATOM 0 HD23 LEU A 74 0.322 1.017 -3.070 1.00 0.00 H new ATOM 718 N GLY A 75 1.974 -1.944 -6.544 1.00 0.00 N ATOM 719 CA GLY A 75 3.016 -2.198 -7.528 1.00 0.00 C ATOM 720 C GLY A 75 2.864 -1.338 -8.782 1.00 0.00 C ATOM 721 O GLY A 75 3.875 -0.995 -9.388 1.00 0.00 O ATOM 0 H GLY A 75 1.495 -2.793 -6.244 1.00 0.00 H new ATOM 0 HA2 GLY A 75 3.990 -2.007 -7.077 1.00 0.00 H new ATOM 0 HA3 GLY A 75 2.996 -3.251 -7.810 1.00 0.00 H new ATOM 725 N ARG A 76 1.639 -0.948 -9.151 1.00 0.00 N ATOM 726 CA ARG A 76 1.410 -0.014 -10.271 1.00 0.00 C ATOM 727 C ARG A 76 1.649 1.435 -9.850 1.00 0.00 C ATOM 728 O ARG A 76 2.237 2.186 -10.624 1.00 0.00 O ATOM 729 CB ARG A 76 0.019 -0.185 -10.900 1.00 0.00 C ATOM 730 CG ARG A 76 -0.274 -1.629 -11.371 1.00 0.00 C ATOM 731 CD ARG A 76 -1.292 -1.766 -12.524 1.00 0.00 C ATOM 732 NE ARG A 76 -0.670 -1.617 -13.861 1.00 0.00 N ATOM 733 CZ ARG A 76 -0.864 -2.363 -14.944 1.00 0.00 C ATOM 734 NH1 ARG A 76 -1.704 -3.354 -15.032 1.00 0.00 N ATOM 735 NH2 ARG A 76 -0.188 -2.130 -16.027 1.00 0.00 N ATOM 0 H ARG A 76 0.785 -1.263 -8.692 1.00 0.00 H new ATOM 0 HA ARG A 76 2.141 -0.266 -11.040 1.00 0.00 H new ATOM 0 HB2 ARG A 76 -0.738 0.112 -10.174 1.00 0.00 H new ATOM 0 HB3 ARG A 76 -0.072 0.491 -11.750 1.00 0.00 H new ATOM 0 HG2 ARG A 76 0.665 -2.087 -11.684 1.00 0.00 H new ATOM 0 HG3 ARG A 76 -0.639 -2.202 -10.519 1.00 0.00 H new ATOM 0 HD2 ARG A 76 -1.777 -2.740 -12.461 1.00 0.00 H new ATOM 0 HD3 ARG A 76 -2.072 -1.014 -12.405 1.00 0.00 H new ATOM 0 HE ARG A 76 -0.011 -0.846 -13.963 1.00 0.00 H new ATOM 0 HH11 ARG A 76 -2.277 -3.610 -14.228 1.00 0.00 H new ATOM 0 HH12 ARG A 76 -1.789 -3.875 -15.905 1.00 0.00 H new ATOM 0 HH21 ARG A 76 0.495 -1.372 -16.049 1.00 0.00 H new ATOM 0 HH22 ARG A 76 -0.339 -2.704 -16.856 1.00 0.00 H new ATOM 749 N LEU A 77 1.281 1.825 -8.620 1.00 0.00 N ATOM 750 CA LEU A 77 1.638 3.163 -8.094 1.00 0.00 C ATOM 751 C LEU A 77 3.154 3.365 -8.024 1.00 0.00 C ATOM 752 O LEU A 77 3.689 4.401 -8.429 1.00 0.00 O ATOM 753 CB LEU A 77 1.118 3.352 -6.658 1.00 0.00 C ATOM 754 CG LEU A 77 -0.258 2.784 -6.342 1.00 0.00 C ATOM 755 CD1 LEU A 77 -0.543 3.065 -4.885 1.00 0.00 C ATOM 756 CD2 LEU A 77 -1.302 3.359 -7.272 1.00 0.00 C ATOM 0 H LEU A 77 0.744 1.246 -7.974 1.00 0.00 H new ATOM 0 HA LEU A 77 1.185 3.877 -8.781 1.00 0.00 H new ATOM 0 HB2 LEU A 77 1.837 2.899 -5.975 1.00 0.00 H new ATOM 0 HB3 LEU A 77 1.102 4.420 -6.441 1.00 0.00 H new ATOM 0 HG LEU A 77 -0.287 1.707 -6.504 1.00 0.00 H new ATOM 0 HD11 LEU A 77 -1.525 2.670 -4.624 1.00 0.00 H new ATOM 0 HD12 LEU A 77 0.217 2.587 -4.267 1.00 0.00 H new ATOM 0 HD13 LEU A 77 -0.527 4.141 -4.712 1.00 0.00 H new ATOM 0 HD21 LEU A 77 -2.278 2.939 -7.028 1.00 0.00 H new ATOM 0 HD22 LEU A 77 -1.334 4.442 -7.157 1.00 0.00 H new ATOM 0 HD23 LEU A 77 -1.048 3.111 -8.302 1.00 0.00 H new ATOM 768 N VAL A 78 3.816 2.345 -7.468 1.00 0.00 N ATOM 769 CA VAL A 78 5.272 2.404 -7.206 1.00 0.00 C ATOM 770 C VAL A 78 6.096 2.547 -8.502 1.00 0.00 C ATOM 771 O VAL A 78 7.178 3.129 -8.476 1.00 0.00 O ATOM 772 CB VAL A 78 5.841 1.345 -6.211 1.00 0.00 C ATOM 773 CG1 VAL A 78 4.866 0.736 -5.176 1.00 0.00 C ATOM 774 CG2 VAL A 78 6.564 0.156 -6.853 1.00 0.00 C ATOM 0 H VAL A 78 3.376 1.468 -7.189 1.00 0.00 H new ATOM 0 HA VAL A 78 5.397 3.330 -6.644 1.00 0.00 H new ATOM 0 HB VAL A 78 6.540 2.001 -5.693 1.00 0.00 H new ATOM 0 HG11 VAL A 78 5.399 0.017 -4.553 1.00 0.00 H new ATOM 0 HG12 VAL A 78 4.460 1.529 -4.548 1.00 0.00 H new ATOM 0 HG13 VAL A 78 4.052 0.232 -5.696 1.00 0.00 H new ATOM 0 HG21 VAL A 78 6.919 -0.518 -6.073 1.00 0.00 H new ATOM 0 HG22 VAL A 78 5.876 -0.378 -7.508 1.00 0.00 H new ATOM 0 HG23 VAL A 78 7.412 0.517 -7.435 1.00 0.00 H new ATOM 784 N LYS A 79 5.562 2.021 -9.621 1.00 0.00 N ATOM 785 CA LYS A 79 6.077 2.127 -11.004 1.00 0.00 C ATOM 786 C LYS A 79 5.752 3.423 -11.758 1.00 0.00 C ATOM 787 O LYS A 79 6.368 3.697 -12.787 1.00 0.00 O ATOM 788 CB LYS A 79 5.528 0.941 -11.827 1.00 0.00 C ATOM 789 CG LYS A 79 6.584 -0.084 -12.179 1.00 0.00 C ATOM 790 CD LYS A 79 7.200 -0.810 -10.981 1.00 0.00 C ATOM 791 CE LYS A 79 6.344 -2.024 -10.619 1.00 0.00 C ATOM 792 NZ LYS A 79 6.778 -3.278 -11.292 1.00 0.00 N ATOM 0 H LYS A 79 4.702 1.474 -9.583 1.00 0.00 H new ATOM 0 HA LYS A 79 7.162 2.121 -10.898 1.00 0.00 H new ATOM 0 HB2 LYS A 79 4.733 0.454 -11.263 1.00 0.00 H new ATOM 0 HB3 LYS A 79 5.081 1.321 -12.745 1.00 0.00 H new ATOM 0 HG2 LYS A 79 6.143 -0.824 -12.847 1.00 0.00 H new ATOM 0 HG3 LYS A 79 7.380 0.412 -12.734 1.00 0.00 H new ATOM 0 HD2 LYS A 79 8.216 -1.127 -11.218 1.00 0.00 H new ATOM 0 HD3 LYS A 79 7.268 -0.134 -10.129 1.00 0.00 H new ATOM 0 HE2 LYS A 79 6.374 -2.171 -9.539 1.00 0.00 H new ATOM 0 HE3 LYS A 79 5.307 -1.819 -10.884 1.00 0.00 H new ATOM 0 HZ1 LYS A 79 6.156 -4.060 -11.003 1.00 0.00 H new ATOM 0 HZ2 LYS A 79 6.724 -3.155 -12.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 79 7.758 -3.496 -11.021 1.00 0.00 H new ATOM 806 N LYS A 80 4.730 4.154 -11.313 1.00 0.00 N ATOM 807 CA LYS A 80 4.311 5.430 -11.934 1.00 0.00 C ATOM 808 C LYS A 80 4.996 6.669 -11.347 1.00 0.00 C ATOM 809 O LYS A 80 5.550 7.426 -12.141 1.00 0.00 O ATOM 810 CB LYS A 80 2.776 5.583 -11.978 1.00 0.00 C ATOM 811 CG LYS A 80 2.441 6.757 -12.920 1.00 0.00 C ATOM 812 CD LYS A 80 0.957 7.019 -13.200 1.00 0.00 C ATOM 813 CE LYS A 80 0.763 7.839 -14.495 1.00 0.00 C ATOM 814 NZ LYS A 80 1.532 9.113 -14.538 1.00 0.00 N ATOM 0 H LYS A 80 4.162 3.885 -10.510 1.00 0.00 H new ATOM 0 HA LYS A 80 4.663 5.370 -12.964 1.00 0.00 H new ATOM 0 HB2 LYS A 80 2.311 4.664 -12.335 1.00 0.00 H new ATOM 0 HB3 LYS A 80 2.383 5.772 -10.979 1.00 0.00 H new ATOM 0 HG2 LYS A 80 2.872 7.665 -12.498 1.00 0.00 H new ATOM 0 HG3 LYS A 80 2.940 6.581 -13.873 1.00 0.00 H new ATOM 0 HD2 LYS A 80 0.428 6.070 -13.286 1.00 0.00 H new ATOM 0 HD3 LYS A 80 0.516 7.554 -12.359 1.00 0.00 H new ATOM 0 HE2 LYS A 80 1.054 7.224 -15.347 1.00 0.00 H new ATOM 0 HE3 LYS A 80 -0.297 8.065 -14.612 1.00 0.00 H new ATOM 0 HZ1 LYS A 80 1.294 9.633 -15.407 1.00 0.00 H new ATOM 0 HZ2 LYS A 80 1.289 9.693 -13.710 1.00 0.00 H new ATOM 0 HZ3 LYS A 80 2.551 8.904 -14.527 1.00 0.00 H new ATOM 828 N GLU A 81 4.956 6.868 -10.022 1.00 0.00 N ATOM 829 CA GLU A 81 5.693 7.926 -9.276 1.00 0.00 C ATOM 830 C GLU A 81 5.354 7.940 -7.773 1.00 0.00 C ATOM 831 O GLU A 81 6.247 8.067 -6.942 1.00 0.00 O ATOM 832 CB GLU A 81 5.410 9.372 -9.795 1.00 0.00 C ATOM 833 CG GLU A 81 6.318 10.434 -9.128 1.00 0.00 C ATOM 834 CD GLU A 81 5.978 11.893 -9.473 1.00 0.00 C ATOM 835 OE1 GLU A 81 5.418 12.174 -10.561 1.00 0.00 O ATOM 836 OE2 GLU A 81 6.292 12.762 -8.620 1.00 0.00 O ATOM 0 H GLU A 81 4.392 6.281 -9.408 1.00 0.00 H new ATOM 0 HA GLU A 81 6.738 7.664 -9.442 1.00 0.00 H new ATOM 0 HB2 GLU A 81 5.556 9.401 -10.875 1.00 0.00 H new ATOM 0 HB3 GLU A 81 4.366 9.623 -9.608 1.00 0.00 H new ATOM 0 HG2 GLU A 81 6.261 10.310 -8.047 1.00 0.00 H new ATOM 0 HG3 GLU A 81 7.351 10.240 -9.417 1.00 0.00 H new ATOM 843 N MET A 82 4.063 7.795 -7.440 1.00 0.00 N ATOM 844 CA MET A 82 3.418 8.050 -6.136 1.00 0.00 C ATOM 845 C MET A 82 4.303 7.929 -4.894 1.00 0.00 C ATOM 846 O MET A 82 4.490 8.875 -4.134 1.00 0.00 O ATOM 847 CB MET A 82 2.269 7.048 -5.971 1.00 0.00 C ATOM 848 CG MET A 82 1.033 7.321 -6.809 1.00 0.00 C ATOM 849 SD MET A 82 1.197 7.335 -8.621 1.00 0.00 S ATOM 850 CE MET A 82 1.301 9.125 -8.919 1.00 0.00 C ATOM 0 H MET A 82 3.385 7.470 -8.129 1.00 0.00 H new ATOM 0 HA MET A 82 3.111 9.095 -6.178 1.00 0.00 H new ATOM 0 HB2 MET A 82 2.640 6.053 -6.218 1.00 0.00 H new ATOM 0 HB3 MET A 82 1.977 7.028 -4.921 1.00 0.00 H new ATOM 0 HG2 MET A 82 0.285 6.572 -6.550 1.00 0.00 H new ATOM 0 HG3 MET A 82 0.634 8.289 -6.505 1.00 0.00 H new ATOM 0 HE1 MET A 82 1.405 9.310 -9.988 1.00 0.00 H new ATOM 0 HE2 MET A 82 0.395 9.608 -8.554 1.00 0.00 H new ATOM 0 HE3 MET A 82 2.165 9.532 -8.394 1.00 0.00 H new ATOM 860 N LEU A 83 4.767 6.709 -4.671 1.00 0.00 N ATOM 861 CA LEU A 83 5.582 6.297 -3.530 1.00 0.00 C ATOM 862 C LEU A 83 6.524 5.148 -3.921 1.00 0.00 C ATOM 863 O LEU A 83 6.537 4.679 -5.058 1.00 0.00 O ATOM 864 CB LEU A 83 4.677 5.998 -2.311 1.00 0.00 C ATOM 865 CG LEU A 83 4.075 4.587 -2.170 1.00 0.00 C ATOM 866 CD1 LEU A 83 3.069 4.572 -1.017 1.00 0.00 C ATOM 867 CD2 LEU A 83 3.365 4.095 -3.432 1.00 0.00 C ATOM 0 H LEU A 83 4.578 5.938 -5.311 1.00 0.00 H new ATOM 0 HA LEU A 83 6.237 7.113 -3.224 1.00 0.00 H new ATOM 0 HB2 LEU A 83 5.256 6.203 -1.410 1.00 0.00 H new ATOM 0 HB3 LEU A 83 3.852 6.710 -2.328 1.00 0.00 H new ATOM 0 HG LEU A 83 4.914 3.916 -1.983 1.00 0.00 H new ATOM 0 HD11 LEU A 83 2.644 3.573 -0.918 1.00 0.00 H new ATOM 0 HD12 LEU A 83 3.574 4.845 -0.090 1.00 0.00 H new ATOM 0 HD13 LEU A 83 2.272 5.287 -1.220 1.00 0.00 H new ATOM 0 HD21 LEU A 83 2.966 3.095 -3.259 1.00 0.00 H new ATOM 0 HD22 LEU A 83 2.548 4.774 -3.678 1.00 0.00 H new ATOM 0 HD23 LEU A 83 4.074 4.065 -4.260 1.00 0.00 H new ATOM 879 N SER A 84 7.342 4.693 -2.987 1.00 0.00 N ATOM 880 CA SER A 84 8.219 3.533 -3.182 1.00 0.00 C ATOM 881 C SER A 84 8.201 2.646 -1.947 1.00 0.00 C ATOM 882 O SER A 84 7.488 2.900 -0.971 1.00 0.00 O ATOM 883 CB SER A 84 9.640 3.956 -3.576 1.00 0.00 C ATOM 884 OG SER A 84 9.631 4.529 -4.873 1.00 0.00 O ATOM 0 H SER A 84 7.423 5.116 -2.062 1.00 0.00 H new ATOM 0 HA SER A 84 7.835 2.947 -4.017 1.00 0.00 H new ATOM 0 HB2 SER A 84 10.028 4.675 -2.854 1.00 0.00 H new ATOM 0 HB3 SER A 84 10.305 3.092 -3.555 1.00 0.00 H new ATOM 0 HG SER A 84 8.714 4.542 -5.219 1.00 0.00 H new ATOM 890 N THR A 85 8.887 1.511 -2.016 1.00 0.00 N ATOM 891 CA THR A 85 8.876 0.535 -0.929 1.00 0.00 C ATOM 892 C THR A 85 10.224 -0.171 -0.832 1.00 0.00 C ATOM 893 O THR A 85 10.844 -0.449 -1.858 1.00 0.00 O ATOM 894 CB THR A 85 7.696 -0.421 -1.149 1.00 0.00 C ATOM 895 OG1 THR A 85 7.590 -1.420 -0.164 1.00 0.00 O ATOM 896 CG2 THR A 85 7.738 -1.087 -2.524 1.00 0.00 C ATOM 0 H THR A 85 9.460 1.242 -2.816 1.00 0.00 H new ATOM 0 HA THR A 85 8.733 1.024 0.035 1.00 0.00 H new ATOM 0 HB THR A 85 6.815 0.218 -1.080 1.00 0.00 H new ATOM 0 HG1 THR A 85 6.645 -1.571 0.049 1.00 0.00 H new ATOM 0 HG21 THR A 85 6.883 -1.754 -2.632 1.00 0.00 H new ATOM 0 HG22 THR A 85 7.702 -0.322 -3.300 1.00 0.00 H new ATOM 0 HG23 THR A 85 8.660 -1.661 -2.622 1.00 0.00 H new ATOM 904 N GLU A 86 10.675 -0.459 0.386 1.00 0.00 N ATOM 905 CA GLU A 86 11.943 -1.148 0.656 1.00 0.00 C ATOM 906 C GLU A 86 11.719 -2.362 1.571 1.00 0.00 C ATOM 907 O GLU A 86 10.782 -2.397 2.376 1.00 0.00 O ATOM 908 CB GLU A 86 12.987 -0.187 1.269 1.00 0.00 C ATOM 909 CG GLU A 86 13.555 0.818 0.250 1.00 0.00 C ATOM 910 CD GLU A 86 14.682 1.695 0.832 1.00 0.00 C ATOM 911 OE1 GLU A 86 15.755 1.172 1.206 1.00 0.00 O ATOM 912 OE2 GLU A 86 14.506 2.928 0.915 1.00 0.00 O ATOM 0 H GLU A 86 10.162 -0.217 1.233 1.00 0.00 H new ATOM 0 HA GLU A 86 12.337 -1.503 -0.297 1.00 0.00 H new ATOM 0 HB2 GLU A 86 12.529 0.360 2.093 1.00 0.00 H new ATOM 0 HB3 GLU A 86 13.806 -0.770 1.690 1.00 0.00 H new ATOM 0 HG2 GLU A 86 13.935 0.274 -0.615 1.00 0.00 H new ATOM 0 HG3 GLU A 86 12.750 1.460 -0.106 1.00 0.00 H new ATOM 919 N LYS A 87 12.580 -3.377 1.451 1.00 0.00 N ATOM 920 CA LYS A 87 12.657 -4.493 2.387 1.00 0.00 C ATOM 921 C LYS A 87 13.333 -4.037 3.688 1.00 0.00 C ATOM 922 O LYS A 87 14.406 -3.448 3.634 1.00 0.00 O ATOM 923 CB LYS A 87 13.509 -5.586 1.737 1.00 0.00 C ATOM 924 CG LYS A 87 13.335 -6.918 2.464 1.00 0.00 C ATOM 925 CD LYS A 87 14.462 -7.857 2.045 1.00 0.00 C ATOM 926 CE LYS A 87 14.016 -9.279 2.349 1.00 0.00 C ATOM 927 NZ LYS A 87 15.153 -10.175 2.660 1.00 0.00 N ATOM 0 H LYS A 87 13.252 -3.444 0.687 1.00 0.00 H new ATOM 0 HA LYS A 87 11.658 -4.861 2.619 1.00 0.00 H new ATOM 0 HB2 LYS A 87 13.226 -5.699 0.690 1.00 0.00 H new ATOM 0 HB3 LYS A 87 14.559 -5.293 1.754 1.00 0.00 H new ATOM 0 HG2 LYS A 87 13.353 -6.764 3.543 1.00 0.00 H new ATOM 0 HG3 LYS A 87 12.368 -7.357 2.221 1.00 0.00 H new ATOM 0 HD2 LYS A 87 14.680 -7.743 0.983 1.00 0.00 H new ATOM 0 HD3 LYS A 87 15.378 -7.620 2.585 1.00 0.00 H new ATOM 0 HE2 LYS A 87 13.325 -9.267 3.192 1.00 0.00 H new ATOM 0 HE3 LYS A 87 13.468 -9.675 1.494 1.00 0.00 H new ATOM 0 HZ1 LYS A 87 14.963 -11.123 2.277 1.00 0.00 H new ATOM 0 HZ2 LYS A 87 16.021 -9.796 2.231 1.00 0.00 H new ATOM 0 HZ3 LYS A 87 15.275 -10.236 3.691 1.00 0.00 H new ATOM 941 N GLU A 88 12.762 -4.373 4.843 1.00 0.00 N ATOM 942 CA GLU A 88 13.435 -4.204 6.146 1.00 0.00 C ATOM 943 C GLU A 88 13.536 -5.579 6.840 1.00 0.00 C ATOM 944 O GLU A 88 12.634 -6.032 7.556 1.00 0.00 O ATOM 945 CB GLU A 88 12.741 -3.118 6.991 1.00 0.00 C ATOM 946 CG GLU A 88 12.986 -1.681 6.478 1.00 0.00 C ATOM 947 CD GLU A 88 14.309 -1.061 6.977 1.00 0.00 C ATOM 948 OE1 GLU A 88 15.384 -1.400 6.411 1.00 0.00 O ATOM 949 OE2 GLU A 88 14.217 -0.241 7.923 1.00 0.00 O ATOM 0 H GLU A 88 11.824 -4.769 4.911 1.00 0.00 H new ATOM 0 HA GLU A 88 14.453 -3.840 6.006 1.00 0.00 H new ATOM 0 HB2 GLU A 88 11.668 -3.311 7.005 1.00 0.00 H new ATOM 0 HB3 GLU A 88 13.092 -3.192 8.020 1.00 0.00 H new ATOM 0 HG2 GLU A 88 12.987 -1.689 5.388 1.00 0.00 H new ATOM 0 HG3 GLU A 88 12.157 -1.047 6.791 1.00 0.00 H new ATOM 956 N GLY A 89 14.613 -6.302 6.519 1.00 0.00 N ATOM 957 CA GLY A 89 14.929 -7.657 6.964 1.00 0.00 C ATOM 958 C GLY A 89 14.043 -8.732 6.336 1.00 0.00 C ATOM 959 O GLY A 89 14.505 -9.508 5.493 1.00 0.00 O ATOM 0 H GLY A 89 15.333 -5.929 5.900 1.00 0.00 H new ATOM 0 HA2 GLY A 89 15.971 -7.874 6.728 1.00 0.00 H new ATOM 0 HA3 GLY A 89 14.831 -7.706 8.048 1.00 0.00 H new ATOM 963 N ARG A 90 12.765 -8.771 6.736 1.00 0.00 N ATOM 964 CA ARG A 90 11.810 -9.831 6.349 1.00 0.00 C ATOM 965 C ARG A 90 10.491 -9.317 5.757 1.00 0.00 C ATOM 966 O ARG A 90 10.058 -9.847 4.738 1.00 0.00 O ATOM 967 CB ARG A 90 11.634 -10.850 7.499 1.00 0.00 C ATOM 968 CG ARG A 90 10.912 -10.334 8.760 1.00 0.00 C ATOM 969 CD ARG A 90 10.821 -11.400 9.869 1.00 0.00 C ATOM 970 NE ARG A 90 12.023 -11.445 10.735 1.00 0.00 N ATOM 971 CZ ARG A 90 12.198 -10.824 11.896 1.00 0.00 C ATOM 972 NH1 ARG A 90 11.317 -9.998 12.391 1.00 0.00 N ATOM 973 NH2 ARG A 90 13.293 -10.976 12.584 1.00 0.00 N ATOM 0 H ARG A 90 12.356 -8.062 7.344 1.00 0.00 H new ATOM 0 HA ARG A 90 12.254 -10.364 5.509 1.00 0.00 H new ATOM 0 HB2 ARG A 90 11.082 -11.708 7.115 1.00 0.00 H new ATOM 0 HB3 ARG A 90 12.620 -11.210 7.792 1.00 0.00 H new ATOM 0 HG2 ARG A 90 11.439 -9.460 9.144 1.00 0.00 H new ATOM 0 HG3 ARG A 90 9.907 -10.008 8.491 1.00 0.00 H new ATOM 0 HD2 ARG A 90 9.944 -11.200 10.485 1.00 0.00 H new ATOM 0 HD3 ARG A 90 10.673 -12.379 9.412 1.00 0.00 H new ATOM 0 HE ARG A 90 12.801 -12.015 10.403 1.00 0.00 H new ATOM 0 HH11 ARG A 90 10.454 -9.808 11.882 1.00 0.00 H new ATOM 0 HH12 ARG A 90 11.492 -9.542 13.287 1.00 0.00 H new ATOM 0 HH21 ARG A 90 14.036 -11.581 12.233 1.00 0.00 H new ATOM 0 HH22 ARG A 90 13.408 -10.490 13.473 1.00 0.00 H new ATOM 987 N LYS A 91 9.887 -8.267 6.326 1.00 0.00 N ATOM 988 CA LYS A 91 8.696 -7.580 5.828 1.00 0.00 C ATOM 989 C LYS A 91 9.067 -6.391 4.913 1.00 0.00 C ATOM 990 O LYS A 91 10.240 -6.030 4.801 1.00 0.00 O ATOM 991 CB LYS A 91 7.975 -7.169 7.114 1.00 0.00 C ATOM 992 CG LYS A 91 6.474 -6.978 6.935 1.00 0.00 C ATOM 993 CD LYS A 91 5.771 -7.279 8.266 1.00 0.00 C ATOM 994 CE LYS A 91 5.418 -8.772 8.386 1.00 0.00 C ATOM 995 NZ LYS A 91 4.655 -9.092 9.620 1.00 0.00 N ATOM 0 H LYS A 91 10.236 -7.855 7.191 1.00 0.00 H new ATOM 0 HA LYS A 91 8.063 -8.196 5.189 1.00 0.00 H new ATOM 0 HB2 LYS A 91 8.148 -7.928 7.877 1.00 0.00 H new ATOM 0 HB3 LYS A 91 8.410 -6.240 7.484 1.00 0.00 H new ATOM 0 HG2 LYS A 91 6.259 -5.957 6.618 1.00 0.00 H new ATOM 0 HG3 LYS A 91 6.101 -7.640 6.154 1.00 0.00 H new ATOM 0 HD2 LYS A 91 6.416 -6.988 9.095 1.00 0.00 H new ATOM 0 HD3 LYS A 91 4.863 -6.681 8.344 1.00 0.00 H new ATOM 0 HE2 LYS A 91 4.834 -9.072 7.516 1.00 0.00 H new ATOM 0 HE3 LYS A 91 6.336 -9.359 8.371 1.00 0.00 H new ATOM 0 HZ1 LYS A 91 4.447 -10.111 9.645 1.00 0.00 H new ATOM 0 HZ2 LYS A 91 5.220 -8.834 10.454 1.00 0.00 H new ATOM 0 HZ3 LYS A 91 3.764 -8.556 9.626 1.00 0.00 H new ATOM 1009 N PHE A 92 8.076 -5.729 4.311 1.00 0.00 N ATOM 1010 CA PHE A 92 8.279 -4.530 3.469 1.00 0.00 C ATOM 1011 C PHE A 92 7.722 -3.261 4.113 1.00 0.00 C ATOM 1012 O PHE A 92 6.745 -3.330 4.863 1.00 0.00 O ATOM 1013 CB PHE A 92 7.628 -4.723 2.095 1.00 0.00 C ATOM 1014 CG PHE A 92 8.573 -5.386 1.143 1.00 0.00 C ATOM 1015 CD1 PHE A 92 8.760 -6.771 1.226 1.00 0.00 C ATOM 1016 CD2 PHE A 92 9.323 -4.608 0.250 1.00 0.00 C ATOM 1017 CE1 PHE A 92 9.716 -7.389 0.402 1.00 0.00 C ATOM 1018 CE2 PHE A 92 10.264 -5.228 -0.583 1.00 0.00 C ATOM 1019 CZ PHE A 92 10.465 -6.619 -0.509 1.00 0.00 C ATOM 0 H PHE A 92 7.098 -6.007 4.390 1.00 0.00 H new ATOM 0 HA PHE A 92 9.356 -4.407 3.359 1.00 0.00 H new ATOM 0 HB2 PHE A 92 6.726 -5.326 2.197 1.00 0.00 H new ATOM 0 HB3 PHE A 92 7.321 -3.757 1.695 1.00 0.00 H new ATOM 0 HD1 PHE A 92 8.175 -7.359 1.917 1.00 0.00 H new ATOM 0 HD2 PHE A 92 9.177 -3.539 0.204 1.00 0.00 H new ATOM 0 HE1 PHE A 92 9.876 -8.455 0.467 1.00 0.00 H new ATOM 0 HE2 PHE A 92 10.836 -4.637 -1.283 1.00 0.00 H new ATOM 0 HZ PHE A 92 11.192 -7.095 -1.150 1.00 0.00 H new ATOM 1029 N VAL A 93 8.314 -2.117 3.748 1.00 0.00 N ATOM 1030 CA VAL A 93 7.961 -0.761 4.175 1.00 0.00 C ATOM 1031 C VAL A 93 7.662 0.110 2.958 1.00 0.00 C ATOM 1032 O VAL A 93 8.563 0.521 2.229 1.00 0.00 O ATOM 1033 CB VAL A 93 9.079 -0.103 5.014 1.00 0.00 C ATOM 1034 CG1 VAL A 93 8.731 1.368 5.317 1.00 0.00 C ATOM 1035 CG2 VAL A 93 9.261 -0.884 6.325 1.00 0.00 C ATOM 0 H VAL A 93 9.105 -2.116 3.104 1.00 0.00 H new ATOM 0 HA VAL A 93 7.075 -0.843 4.804 1.00 0.00 H new ATOM 0 HB VAL A 93 10.010 -0.125 4.447 1.00 0.00 H new ATOM 0 HG11 VAL A 93 9.529 1.816 5.909 1.00 0.00 H new ATOM 0 HG12 VAL A 93 8.621 1.916 4.381 1.00 0.00 H new ATOM 0 HG13 VAL A 93 7.796 1.413 5.876 1.00 0.00 H new ATOM 0 HG21 VAL A 93 10.050 -0.421 6.918 1.00 0.00 H new ATOM 0 HG22 VAL A 93 8.328 -0.871 6.889 1.00 0.00 H new ATOM 0 HG23 VAL A 93 9.535 -1.915 6.099 1.00 0.00 H new ATOM 1045 N TYR A 94 6.384 0.418 2.778 1.00 0.00 N ATOM 1046 CA TYR A 94 5.873 1.394 1.822 1.00 0.00 C ATOM 1047 C TYR A 94 5.919 2.813 2.420 1.00 0.00 C ATOM 1048 O TYR A 94 5.336 3.094 3.471 1.00 0.00 O ATOM 1049 CB TYR A 94 4.454 0.970 1.413 1.00 0.00 C ATOM 1050 CG TYR A 94 4.420 -0.220 0.464 1.00 0.00 C ATOM 1051 CD1 TYR A 94 4.592 -1.544 0.938 1.00 0.00 C ATOM 1052 CD2 TYR A 94 4.247 0.010 -0.915 1.00 0.00 C ATOM 1053 CE1 TYR A 94 4.562 -2.628 0.036 1.00 0.00 C ATOM 1054 CE2 TYR A 94 4.244 -1.068 -1.821 1.00 0.00 C ATOM 1055 CZ TYR A 94 4.384 -2.391 -1.346 1.00 0.00 C ATOM 1056 OH TYR A 94 4.334 -3.436 -2.212 1.00 0.00 O ATOM 0 H TYR A 94 5.641 -0.025 3.319 1.00 0.00 H new ATOM 0 HA TYR A 94 6.497 1.422 0.929 1.00 0.00 H new ATOM 0 HB2 TYR A 94 3.885 0.725 2.310 1.00 0.00 H new ATOM 0 HB3 TYR A 94 3.954 1.815 0.940 1.00 0.00 H new ATOM 0 HD1 TYR A 94 4.746 -1.724 1.992 1.00 0.00 H new ATOM 0 HD2 TYR A 94 4.116 1.018 -1.279 1.00 0.00 H new ATOM 0 HE1 TYR A 94 4.675 -3.638 0.401 1.00 0.00 H new ATOM 0 HE2 TYR A 94 4.135 -0.883 -2.879 1.00 0.00 H new ATOM 0 HH TYR A 94 4.206 -3.100 -3.124 1.00 0.00 H new ATOM 1066 N ARG A 95 6.640 3.709 1.735 1.00 0.00 N ATOM 1067 CA ARG A 95 6.930 5.094 2.162 1.00 0.00 C ATOM 1068 C ARG A 95 7.170 6.058 0.981 1.00 0.00 C ATOM 1069 O ARG A 95 7.442 5.603 -0.133 1.00 0.00 O ATOM 1070 CB ARG A 95 8.155 5.062 3.094 1.00 0.00 C ATOM 1071 CG ARG A 95 9.369 4.311 2.529 1.00 0.00 C ATOM 1072 CD ARG A 95 10.535 4.358 3.521 1.00 0.00 C ATOM 1073 NE ARG A 95 11.438 5.497 3.268 1.00 0.00 N ATOM 1074 CZ ARG A 95 12.426 5.488 2.377 1.00 0.00 C ATOM 1075 NH1 ARG A 95 12.482 4.582 1.447 1.00 0.00 N ATOM 1076 NH2 ARG A 95 13.373 6.386 2.373 1.00 0.00 N ATOM 0 H ARG A 95 7.056 3.485 0.831 1.00 0.00 H new ATOM 0 HA ARG A 95 6.054 5.481 2.683 1.00 0.00 H new ATOM 0 HB2 ARG A 95 8.451 6.087 3.319 1.00 0.00 H new ATOM 0 HB3 ARG A 95 7.865 4.600 4.038 1.00 0.00 H new ATOM 0 HG2 ARG A 95 9.100 3.275 2.323 1.00 0.00 H new ATOM 0 HG3 ARG A 95 9.671 4.756 1.581 1.00 0.00 H new ATOM 0 HD2 ARG A 95 10.143 4.426 4.536 1.00 0.00 H new ATOM 0 HD3 ARG A 95 11.100 3.428 3.459 1.00 0.00 H new ATOM 0 HE ARG A 95 11.295 6.348 3.812 1.00 0.00 H new ATOM 0 HH11 ARG A 95 11.761 3.863 1.392 1.00 0.00 H new ATOM 0 HH12 ARG A 95 13.247 4.590 0.772 1.00 0.00 H new ATOM 0 HH21 ARG A 95 13.373 7.130 3.071 1.00 0.00 H new ATOM 0 HH22 ARG A 95 14.113 6.344 1.672 1.00 0.00 H new ATOM 1090 N PRO A 96 7.086 7.386 1.171 1.00 0.00 N ATOM 1091 CA PRO A 96 7.519 8.338 0.148 1.00 0.00 C ATOM 1092 C PRO A 96 9.043 8.301 -0.065 1.00 0.00 C ATOM 1093 O PRO A 96 9.801 7.725 0.723 1.00 0.00 O ATOM 1094 CB PRO A 96 7.044 9.705 0.656 1.00 0.00 C ATOM 1095 CG PRO A 96 7.047 9.543 2.174 1.00 0.00 C ATOM 1096 CD PRO A 96 6.629 8.086 2.366 1.00 0.00 C ATOM 0 HA PRO A 96 7.098 8.101 -0.829 1.00 0.00 H new ATOM 0 HB2 PRO A 96 7.711 10.506 0.337 1.00 0.00 H new ATOM 0 HB3 PRO A 96 6.050 9.949 0.281 1.00 0.00 H new ATOM 0 HG2 PRO A 96 8.031 9.740 2.599 1.00 0.00 H new ATOM 0 HG3 PRO A 96 6.350 10.229 2.654 1.00 0.00 H new ATOM 0 HD2 PRO A 96 7.080 7.664 3.264 1.00 0.00 H new ATOM 0 HD3 PRO A 96 5.549 8.000 2.481 1.00 0.00 H new