USER MOD reduce.3.24.130724 H: found=0, std=0, add=348, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 351 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 9 CYS SG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= -0.0781 K(o=-0.078,f=-1.3) USER MOD Single : A 21 THR OG1 : rot 180:sc= -1.13 USER MOD Single : A 26 SER OG : rot 33:sc= 0.743 USER MOD Single : A 37 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 60 SER OG : rot 5:sc= 0.709 USER MOD ----------------------------------------------------------------- ATOM 82 N CYS A 9 1.942 -9.211 0.707 1.00 0.00 N ATOM 83 CA CYS A 9 2.858 -8.304 0.025 1.00 0.00 C ATOM 84 C CYS A 9 2.999 -6.994 0.794 1.00 0.00 C ATOM 85 O CYS A 9 2.073 -6.562 1.480 1.00 0.00 O ATOM 86 CB CYS A 9 2.368 -8.024 -1.397 1.00 0.00 C ATOM 87 SG CYS A 9 2.980 -9.194 -2.632 1.00 0.00 S ATOM 0 HA CYS A 9 3.836 -8.783 -0.023 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.278 -8.041 -1.404 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.673 -7.017 -1.683 1.00 0.00 H new ATOM 0 HG CYS A 9 2.510 -8.876 -3.802 1.00 0.00 H new ATOM 93 N PHE A 10 4.165 -6.368 0.676 1.00 0.00 N ATOM 94 CA PHE A 10 4.430 -5.109 1.362 1.00 0.00 C ATOM 95 C PHE A 10 4.973 -4.064 0.392 1.00 0.00 C ATOM 96 O PHE A 10 5.444 -4.396 -0.696 1.00 0.00 O ATOM 97 CB PHE A 10 5.423 -5.325 2.505 1.00 0.00 C ATOM 98 CG PHE A 10 4.841 -6.068 3.673 1.00 0.00 C ATOM 99 CD1 PHE A 10 4.469 -7.397 3.550 1.00 0.00 C ATOM 100 CD2 PHE A 10 4.665 -5.438 4.895 1.00 0.00 C ATOM 101 CE1 PHE A 10 3.932 -8.083 4.623 1.00 0.00 C ATOM 102 CE2 PHE A 10 4.129 -6.119 5.971 1.00 0.00 C ATOM 103 CZ PHE A 10 3.763 -7.444 5.835 1.00 0.00 C ATOM 0 H PHE A 10 4.942 -6.712 0.112 1.00 0.00 H new ATOM 0 HA PHE A 10 3.489 -4.743 1.772 1.00 0.00 H new ATOM 0 HB2 PHE A 10 6.285 -5.875 2.128 1.00 0.00 H new ATOM 0 HB3 PHE A 10 5.788 -4.356 2.846 1.00 0.00 H new ATOM 0 HD1 PHE A 10 4.600 -7.903 2.605 1.00 0.00 H new ATOM 0 HD2 PHE A 10 4.950 -4.402 5.007 1.00 0.00 H new ATOM 0 HE1 PHE A 10 3.645 -9.118 4.513 1.00 0.00 H new ATOM 0 HE2 PHE A 10 3.996 -5.616 6.917 1.00 0.00 H new ATOM 0 HZ PHE A 10 3.345 -7.979 6.675 1.00 0.00 H new ATOM 113 N VAL A 11 4.904 -2.799 0.794 1.00 0.00 N ATOM 114 CA VAL A 11 5.390 -1.705 -0.039 1.00 0.00 C ATOM 115 C VAL A 11 5.796 -0.506 0.811 1.00 0.00 C ATOM 116 O VAL A 11 5.183 -0.224 1.841 1.00 0.00 O ATOM 117 CB VAL A 11 4.324 -1.259 -1.058 1.00 0.00 C ATOM 118 CG1 VAL A 11 3.941 -2.415 -1.969 1.00 0.00 C ATOM 119 CG2 VAL A 11 3.101 -0.706 -0.342 1.00 0.00 C ATOM 0 H VAL A 11 4.516 -2.506 1.691 1.00 0.00 H new ATOM 0 HA VAL A 11 6.262 -2.079 -0.576 1.00 0.00 H new ATOM 0 HB VAL A 11 4.745 -0.465 -1.675 1.00 0.00 H new ATOM 0 HG11 VAL A 11 3.187 -2.082 -2.682 1.00 0.00 H new ATOM 0 HG12 VAL A 11 4.823 -2.761 -2.508 1.00 0.00 H new ATOM 0 HG13 VAL A 11 3.538 -3.232 -1.370 1.00 0.00 H new ATOM 0 HG21 VAL A 11 2.358 -0.396 -1.077 1.00 0.00 H new ATOM 0 HG22 VAL A 11 2.676 -1.477 0.300 1.00 0.00 H new ATOM 0 HG23 VAL A 11 3.391 0.152 0.265 1.00 0.00 H new ATOM 129 N LYS A 12 6.835 0.198 0.373 1.00 0.00 N ATOM 130 CA LYS A 12 7.324 1.368 1.092 1.00 0.00 C ATOM 131 C LYS A 12 6.895 2.654 0.393 1.00 0.00 C ATOM 132 O LYS A 12 7.137 2.835 -0.800 1.00 0.00 O ATOM 133 CB LYS A 12 8.850 1.322 1.205 1.00 0.00 C ATOM 134 CG LYS A 12 9.410 2.253 2.266 1.00 0.00 C ATOM 135 CD LYS A 12 10.911 2.081 2.424 1.00 0.00 C ATOM 136 CE LYS A 12 11.668 2.688 1.252 1.00 0.00 C ATOM 137 NZ LYS A 12 13.116 2.344 1.290 1.00 0.00 N ATOM 0 H LYS A 12 7.354 -0.022 -0.477 1.00 0.00 H new ATOM 0 HA LYS A 12 6.891 1.356 2.092 1.00 0.00 H new ATOM 0 HB2 LYS A 12 9.159 0.301 1.430 1.00 0.00 H new ATOM 0 HB3 LYS A 12 9.285 1.581 0.240 1.00 0.00 H new ATOM 0 HG2 LYS A 12 9.188 3.286 1.999 1.00 0.00 H new ATOM 0 HG3 LYS A 12 8.918 2.057 3.219 1.00 0.00 H new ATOM 0 HD2 LYS A 12 11.237 2.552 3.352 1.00 0.00 H new ATOM 0 HD3 LYS A 12 11.150 1.021 2.503 1.00 0.00 H new ATOM 0 HE2 LYS A 12 11.235 2.333 0.317 1.00 0.00 H new ATOM 0 HE3 LYS A 12 11.552 3.772 1.266 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 13.597 2.776 0.475 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 13.535 2.705 2.171 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 13.229 1.311 1.251 1.00 0.00 H new ATOM 151 N ALA A 13 6.257 3.546 1.145 1.00 0.00 N ATOM 152 CA ALA A 13 5.797 4.817 0.598 1.00 0.00 C ATOM 153 C ALA A 13 6.974 5.709 0.218 1.00 0.00 C ATOM 154 O ALA A 13 7.554 6.384 1.069 1.00 0.00 O ATOM 155 CB ALA A 13 4.896 5.526 1.598 1.00 0.00 C ATOM 0 H ALA A 13 6.047 3.412 2.134 1.00 0.00 H new ATOM 0 HA ALA A 13 5.225 4.610 -0.307 1.00 0.00 H new ATOM 0 HB1 ALA A 13 4.560 6.473 1.177 1.00 0.00 H new ATOM 0 HB2 ALA A 13 4.032 4.899 1.817 1.00 0.00 H new ATOM 0 HB3 ALA A 13 5.450 5.714 2.518 1.00 0.00 H new ATOM 161 N LEU A 14 7.323 5.706 -1.063 1.00 0.00 N ATOM 162 CA LEU A 14 8.432 6.516 -1.556 1.00 0.00 C ATOM 163 C LEU A 14 8.268 7.974 -1.141 1.00 0.00 C ATOM 164 O LEU A 14 9.232 8.627 -0.738 1.00 0.00 O ATOM 165 CB LEU A 14 8.525 6.415 -3.080 1.00 0.00 C ATOM 166 CG LEU A 14 8.753 5.013 -3.647 1.00 0.00 C ATOM 167 CD1 LEU A 14 8.229 4.922 -5.072 1.00 0.00 C ATOM 168 CD2 LEU A 14 10.230 4.651 -3.596 1.00 0.00 C ATOM 0 H LEU A 14 6.854 5.152 -1.780 1.00 0.00 H new ATOM 0 HA LEU A 14 9.353 6.134 -1.116 1.00 0.00 H new ATOM 0 HB2 LEU A 14 7.605 6.813 -3.507 1.00 0.00 H new ATOM 0 HB3 LEU A 14 9.337 7.058 -3.418 1.00 0.00 H new ATOM 0 HG LEU A 14 8.203 4.300 -3.033 1.00 0.00 H new ATOM 0 HD11 LEU A 14 8.400 3.917 -5.459 1.00 0.00 H new ATOM 0 HD12 LEU A 14 7.161 5.138 -5.081 1.00 0.00 H new ATOM 0 HD13 LEU A 14 8.751 5.646 -5.698 1.00 0.00 H new ATOM 0 HD21 LEU A 14 10.374 3.650 -4.003 1.00 0.00 H new ATOM 0 HD22 LEU A 14 10.801 5.368 -4.186 1.00 0.00 H new ATOM 0 HD23 LEU A 14 10.575 4.675 -2.562 1.00 0.00 H new ATOM 180 N TYR A 15 7.043 8.478 -1.239 1.00 0.00 N ATOM 181 CA TYR A 15 6.753 9.860 -0.874 1.00 0.00 C ATOM 182 C TYR A 15 5.554 9.934 0.067 1.00 0.00 C ATOM 183 O TYR A 15 4.517 9.319 -0.181 1.00 0.00 O ATOM 184 CB TYR A 15 6.486 10.695 -2.127 1.00 0.00 C ATOM 185 CG TYR A 15 7.450 10.416 -3.258 1.00 0.00 C ATOM 186 CD1 TYR A 15 7.243 9.351 -4.126 1.00 0.00 C ATOM 187 CD2 TYR A 15 8.567 11.217 -3.458 1.00 0.00 C ATOM 188 CE1 TYR A 15 8.122 9.092 -5.160 1.00 0.00 C ATOM 189 CE2 TYR A 15 9.450 10.966 -4.490 1.00 0.00 C ATOM 190 CZ TYR A 15 9.223 9.903 -5.339 1.00 0.00 C ATOM 191 OH TYR A 15 10.101 9.649 -6.367 1.00 0.00 O ATOM 0 H TYR A 15 6.235 7.950 -1.568 1.00 0.00 H new ATOM 0 HA TYR A 15 7.623 10.263 -0.356 1.00 0.00 H new ATOM 0 HB2 TYR A 15 5.470 10.503 -2.471 1.00 0.00 H new ATOM 0 HB3 TYR A 15 6.540 11.752 -1.867 1.00 0.00 H new ATOM 0 HD1 TYR A 15 6.381 8.715 -3.990 1.00 0.00 H new ATOM 0 HD2 TYR A 15 8.748 12.050 -2.795 1.00 0.00 H new ATOM 0 HE1 TYR A 15 7.948 8.259 -5.825 1.00 0.00 H new ATOM 0 HE2 TYR A 15 10.314 11.599 -4.631 1.00 0.00 H new ATOM 0 HH TYR A 15 10.821 10.314 -6.354 1.00 0.00 H new ATOM 201 N ASP A 16 5.705 10.693 1.147 1.00 0.00 N ATOM 202 CA ASP A 16 4.635 10.851 2.125 1.00 0.00 C ATOM 203 C ASP A 16 3.307 11.149 1.435 1.00 0.00 C ATOM 204 O ASP A 16 3.208 12.078 0.633 1.00 0.00 O ATOM 205 CB ASP A 16 4.975 11.972 3.108 1.00 0.00 C ATOM 206 CG ASP A 16 5.666 13.142 2.436 1.00 0.00 C ATOM 207 OD1 ASP A 16 4.988 13.886 1.698 1.00 0.00 O ATOM 208 OD2 ASP A 16 6.885 13.313 2.648 1.00 0.00 O ATOM 0 H ASP A 16 6.557 11.208 1.367 1.00 0.00 H new ATOM 0 HA ASP A 16 4.537 9.914 2.673 1.00 0.00 H new ATOM 0 HB2 ASP A 16 4.060 12.321 3.587 1.00 0.00 H new ATOM 0 HB3 ASP A 16 5.617 11.578 3.896 1.00 0.00 H new ATOM 213 N TYR A 17 2.291 10.355 1.751 1.00 0.00 N ATOM 214 CA TYR A 17 0.970 10.532 1.159 1.00 0.00 C ATOM 215 C TYR A 17 -0.019 11.076 2.185 1.00 0.00 C ATOM 216 O TYR A 17 -0.132 10.552 3.293 1.00 0.00 O ATOM 217 CB TYR A 17 0.459 9.205 0.596 1.00 0.00 C ATOM 218 CG TYR A 17 -0.858 9.325 -0.137 1.00 0.00 C ATOM 219 CD1 TYR A 17 -1.028 10.255 -1.155 1.00 0.00 C ATOM 220 CD2 TYR A 17 -1.934 8.507 0.189 1.00 0.00 C ATOM 221 CE1 TYR A 17 -2.229 10.369 -1.826 1.00 0.00 C ATOM 222 CE2 TYR A 17 -3.139 8.613 -0.478 1.00 0.00 C ATOM 223 CZ TYR A 17 -3.282 9.545 -1.485 1.00 0.00 C ATOM 224 OH TYR A 17 -4.480 9.655 -2.152 1.00 0.00 O ATOM 0 H TYR A 17 2.356 9.582 2.414 1.00 0.00 H new ATOM 0 HA TYR A 17 1.058 11.254 0.347 1.00 0.00 H new ATOM 0 HB2 TYR A 17 1.207 8.796 -0.083 1.00 0.00 H new ATOM 0 HB3 TYR A 17 0.347 8.492 1.413 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -0.206 10.900 -1.426 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -1.826 7.776 0.977 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -2.344 11.099 -2.614 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -3.965 7.970 -0.213 1.00 0.00 H new ATOM 0 HH TYR A 17 -5.116 9.002 -1.792 1.00 0.00 H new ATOM 234 N GLU A 18 -0.734 12.132 1.807 1.00 0.00 N ATOM 235 CA GLU A 18 -1.713 12.748 2.694 1.00 0.00 C ATOM 236 C GLU A 18 -3.134 12.377 2.277 1.00 0.00 C ATOM 237 O GLU A 18 -3.750 13.058 1.459 1.00 0.00 O ATOM 238 CB GLU A 18 -1.550 14.269 2.692 1.00 0.00 C ATOM 239 CG GLU A 18 -0.431 14.763 3.594 1.00 0.00 C ATOM 240 CD GLU A 18 -0.637 14.374 5.045 1.00 0.00 C ATOM 241 OE1 GLU A 18 -1.807 14.236 5.461 1.00 0.00 O ATOM 242 OE2 GLU A 18 0.370 14.208 5.764 1.00 0.00 O ATOM 0 H GLU A 18 -0.653 12.578 0.893 1.00 0.00 H new ATOM 0 HA GLU A 18 -1.539 12.373 3.702 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -1.358 14.604 1.673 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -2.488 14.727 3.007 1.00 0.00 H new ATOM 0 HG2 GLU A 18 0.518 14.358 3.244 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -0.361 15.848 3.519 1.00 0.00 H new ATOM 249 N GLY A 19 -3.647 11.291 2.848 1.00 0.00 N ATOM 250 CA GLY A 19 -4.990 10.847 2.523 1.00 0.00 C ATOM 251 C GLY A 19 -6.009 11.965 2.619 1.00 0.00 C ATOM 252 O GLY A 19 -6.056 12.686 3.616 1.00 0.00 O ATOM 0 H GLY A 19 -3.157 10.711 3.529 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.999 10.437 1.513 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.276 10.040 3.198 1.00 0.00 H new ATOM 256 N GLN A 20 -6.825 12.111 1.581 1.00 0.00 N ATOM 257 CA GLN A 20 -7.847 13.151 1.552 1.00 0.00 C ATOM 258 C GLN A 20 -8.892 12.917 2.637 1.00 0.00 C ATOM 259 O GLN A 20 -9.274 13.841 3.357 1.00 0.00 O ATOM 260 CB GLN A 20 -8.520 13.196 0.179 1.00 0.00 C ATOM 261 CG GLN A 20 -7.596 13.656 -0.937 1.00 0.00 C ATOM 262 CD GLN A 20 -7.184 15.107 -0.792 1.00 0.00 C ATOM 263 OE1 GLN A 20 -7.796 15.867 -0.041 1.00 0.00 O ATOM 264 NE2 GLN A 20 -6.140 15.501 -1.512 1.00 0.00 N ATOM 0 H GLN A 20 -6.799 11.522 0.748 1.00 0.00 H new ATOM 0 HA GLN A 20 -7.361 14.108 1.742 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -8.901 12.204 -0.062 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -9.379 13.865 0.227 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -6.705 13.029 -0.948 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -8.094 13.518 -1.896 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -5.662 14.838 -2.122 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -5.816 16.467 -1.455 1.00 0.00 H new ATOM 273 N THR A 21 -9.353 11.675 2.751 1.00 0.00 N ATOM 274 CA THR A 21 -10.356 11.320 3.747 1.00 0.00 C ATOM 275 C THR A 21 -9.920 10.105 4.557 1.00 0.00 C ATOM 276 O THR A 21 -8.885 9.499 4.277 1.00 0.00 O ATOM 277 CB THR A 21 -11.718 11.024 3.092 1.00 0.00 C ATOM 278 OG1 THR A 21 -11.629 9.842 2.288 1.00 0.00 O ATOM 279 CG2 THR A 21 -12.172 12.195 2.233 1.00 0.00 C ATOM 0 H THR A 21 -9.047 10.898 2.165 1.00 0.00 H new ATOM 0 HA THR A 21 -10.459 12.178 4.411 1.00 0.00 H new ATOM 0 HB THR A 21 -12.451 10.870 3.884 1.00 0.00 H new ATOM 0 HG1 THR A 21 -12.499 9.660 1.876 1.00 0.00 H new ATOM 0 HG21 THR A 21 -13.136 11.962 1.781 1.00 0.00 H new ATOM 0 HG22 THR A 21 -12.268 13.086 2.854 1.00 0.00 H new ATOM 0 HG23 THR A 21 -11.438 12.377 1.448 1.00 0.00 H new ATOM 287 N ASP A 22 -10.714 9.753 5.562 1.00 0.00 N ATOM 288 CA ASP A 22 -10.411 8.608 6.412 1.00 0.00 C ATOM 289 C ASP A 22 -10.229 7.345 5.578 1.00 0.00 C ATOM 290 O ASP A 22 -9.264 6.602 5.760 1.00 0.00 O ATOM 291 CB ASP A 22 -11.524 8.400 7.440 1.00 0.00 C ATOM 292 CG ASP A 22 -11.665 9.575 8.387 1.00 0.00 C ATOM 293 OD1 ASP A 22 -10.629 10.067 8.881 1.00 0.00 O ATOM 294 OD2 ASP A 22 -12.812 10.003 8.635 1.00 0.00 O ATOM 0 H ASP A 22 -11.573 10.245 5.808 1.00 0.00 H new ATOM 0 HA ASP A 22 -9.477 8.813 6.936 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -12.469 8.240 6.921 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -11.320 7.497 8.015 1.00 0.00 H new ATOM 299 N ASP A 23 -11.162 7.106 4.663 1.00 0.00 N ATOM 300 CA ASP A 23 -11.105 5.932 3.800 1.00 0.00 C ATOM 301 C ASP A 23 -9.688 5.706 3.284 1.00 0.00 C ATOM 302 O ASP A 23 -9.222 4.570 3.199 1.00 0.00 O ATOM 303 CB ASP A 23 -12.070 6.090 2.624 1.00 0.00 C ATOM 304 CG ASP A 23 -11.836 5.056 1.540 1.00 0.00 C ATOM 305 OD1 ASP A 23 -11.009 5.317 0.641 1.00 0.00 O ATOM 306 OD2 ASP A 23 -12.478 3.987 1.592 1.00 0.00 O ATOM 0 H ASP A 23 -11.967 7.710 4.500 1.00 0.00 H new ATOM 0 HA ASP A 23 -11.401 5.064 4.389 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -13.095 6.008 2.985 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -11.961 7.088 2.200 1.00 0.00 H new ATOM 311 N GLU A 24 -9.008 6.795 2.939 1.00 0.00 N ATOM 312 CA GLU A 24 -7.644 6.714 2.429 1.00 0.00 C ATOM 313 C GLU A 24 -6.659 6.412 3.555 1.00 0.00 C ATOM 314 O GLU A 24 -7.044 6.306 4.720 1.00 0.00 O ATOM 315 CB GLU A 24 -7.257 8.021 1.735 1.00 0.00 C ATOM 316 CG GLU A 24 -8.032 8.284 0.455 1.00 0.00 C ATOM 317 CD GLU A 24 -9.424 8.826 0.717 1.00 0.00 C ATOM 318 OE1 GLU A 24 -10.325 8.020 1.030 1.00 0.00 O ATOM 319 OE2 GLU A 24 -9.612 10.056 0.609 1.00 0.00 O ATOM 0 H GLU A 24 -9.379 7.743 3.003 1.00 0.00 H new ATOM 0 HA GLU A 24 -7.602 5.900 1.705 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -7.418 8.850 2.424 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -6.191 7.999 1.506 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -7.480 8.994 -0.160 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -8.108 7.359 -0.116 1.00 0.00 H new ATOM 326 N LEU A 25 -5.387 6.273 3.198 1.00 0.00 N ATOM 327 CA LEU A 25 -4.345 5.983 4.178 1.00 0.00 C ATOM 328 C LEU A 25 -3.268 7.062 4.163 1.00 0.00 C ATOM 329 O LEU A 25 -2.779 7.451 3.102 1.00 0.00 O ATOM 330 CB LEU A 25 -3.719 4.616 3.895 1.00 0.00 C ATOM 331 CG LEU A 25 -3.185 3.858 5.110 1.00 0.00 C ATOM 332 CD1 LEU A 25 -4.329 3.245 5.902 1.00 0.00 C ATOM 333 CD2 LEU A 25 -2.197 2.784 4.678 1.00 0.00 C ATOM 0 H LEU A 25 -5.052 6.356 2.238 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.803 5.968 5.167 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.465 3.992 3.402 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.900 4.753 3.189 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.663 4.565 5.754 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -3.929 2.709 6.763 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -4.999 4.034 6.244 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -4.880 2.551 5.267 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -1.828 2.255 5.556 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -2.694 2.079 4.012 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.360 3.248 4.156 1.00 0.00 H new ATOM 345 N SER A 26 -2.900 7.540 5.347 1.00 0.00 N ATOM 346 CA SER A 26 -1.881 8.576 5.470 1.00 0.00 C ATOM 347 C SER A 26 -0.613 8.017 6.110 1.00 0.00 C ATOM 348 O SER A 26 -0.621 7.600 7.268 1.00 0.00 O ATOM 349 CB SER A 26 -2.411 9.747 6.300 1.00 0.00 C ATOM 350 OG SER A 26 -2.635 9.359 7.644 1.00 0.00 O ATOM 0 H SER A 26 -3.292 7.227 6.235 1.00 0.00 H new ATOM 0 HA SER A 26 -1.636 8.931 4.469 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.697 10.570 6.270 1.00 0.00 H new ATOM 0 HB3 SER A 26 -3.340 10.114 5.865 1.00 0.00 H new ATOM 0 HG SER A 26 -1.977 8.681 7.903 1.00 0.00 H new ATOM 356 N PHE A 27 0.475 8.012 5.347 1.00 0.00 N ATOM 357 CA PHE A 27 1.750 7.504 5.837 1.00 0.00 C ATOM 358 C PHE A 27 2.887 8.460 5.489 1.00 0.00 C ATOM 359 O PHE A 27 2.875 9.129 4.455 1.00 0.00 O ATOM 360 CB PHE A 27 2.034 6.121 5.247 1.00 0.00 C ATOM 361 CG PHE A 27 1.435 5.916 3.885 1.00 0.00 C ATOM 362 CD1 PHE A 27 1.997 6.515 2.770 1.00 0.00 C ATOM 363 CD2 PHE A 27 0.310 5.124 3.720 1.00 0.00 C ATOM 364 CE1 PHE A 27 1.447 6.329 1.515 1.00 0.00 C ATOM 365 CE2 PHE A 27 -0.244 4.934 2.468 1.00 0.00 C ATOM 366 CZ PHE A 27 0.326 5.537 1.364 1.00 0.00 C ATOM 0 H PHE A 27 0.499 8.354 4.386 1.00 0.00 H new ATOM 0 HA PHE A 27 1.686 7.422 6.922 1.00 0.00 H new ATOM 0 HB2 PHE A 27 3.112 5.975 5.187 1.00 0.00 H new ATOM 0 HB3 PHE A 27 1.647 5.359 5.924 1.00 0.00 H new ATOM 0 HD1 PHE A 27 2.875 7.134 2.882 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -0.139 4.650 4.580 1.00 0.00 H new ATOM 0 HE1 PHE A 27 1.894 6.803 0.654 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -1.121 4.315 2.353 1.00 0.00 H new ATOM 0 HZ PHE A 27 -0.104 5.389 0.384 1.00 0.00 H new ATOM 376 N PRO A 28 3.894 8.529 6.372 1.00 0.00 N ATOM 377 CA PRO A 28 5.057 9.400 6.181 1.00 0.00 C ATOM 378 C PRO A 28 5.956 8.925 5.044 1.00 0.00 C ATOM 379 O PRO A 28 5.802 7.812 4.544 1.00 0.00 O ATOM 380 CB PRO A 28 5.793 9.308 7.519 1.00 0.00 C ATOM 381 CG PRO A 28 5.388 7.991 8.085 1.00 0.00 C ATOM 382 CD PRO A 28 3.974 7.761 7.626 1.00 0.00 C ATOM 0 HA PRO A 28 4.766 10.415 5.908 1.00 0.00 H new ATOM 0 HB2 PRO A 28 6.873 9.364 7.381 1.00 0.00 H new ATOM 0 HB3 PRO A 28 5.513 10.127 8.182 1.00 0.00 H new ATOM 0 HG2 PRO A 28 6.046 7.196 7.734 1.00 0.00 H new ATOM 0 HG3 PRO A 28 5.449 7.998 9.173 1.00 0.00 H new ATOM 0 HD2 PRO A 28 3.772 6.702 7.463 1.00 0.00 H new ATOM 0 HD3 PRO A 28 3.250 8.114 8.361 1.00 0.00 H new ATOM 390 N GLU A 29 6.895 9.776 4.643 1.00 0.00 N ATOM 391 CA GLU A 29 7.819 9.442 3.566 1.00 0.00 C ATOM 392 C GLU A 29 8.706 8.263 3.955 1.00 0.00 C ATOM 393 O GLU A 29 9.671 8.418 4.701 1.00 0.00 O ATOM 394 CB GLU A 29 8.686 10.652 3.213 1.00 0.00 C ATOM 395 CG GLU A 29 9.780 10.344 2.205 1.00 0.00 C ATOM 396 CD GLU A 29 10.768 11.484 2.049 1.00 0.00 C ATOM 397 OE1 GLU A 29 10.442 12.458 1.340 1.00 0.00 O ATOM 398 OE2 GLU A 29 11.867 11.401 2.636 1.00 0.00 O ATOM 0 H GLU A 29 7.036 10.702 5.048 1.00 0.00 H new ATOM 0 HA GLU A 29 7.231 9.159 2.693 1.00 0.00 H new ATOM 0 HB2 GLU A 29 8.048 11.441 2.815 1.00 0.00 H new ATOM 0 HB3 GLU A 29 9.142 11.040 4.124 1.00 0.00 H new ATOM 0 HG2 GLU A 29 10.313 9.446 2.517 1.00 0.00 H new ATOM 0 HG3 GLU A 29 9.327 10.126 1.238 1.00 0.00 H new ATOM 405 N GLY A 30 8.369 7.082 3.444 1.00 0.00 N ATOM 406 CA GLY A 30 9.143 5.893 3.750 1.00 0.00 C ATOM 407 C GLY A 30 8.475 5.018 4.791 1.00 0.00 C ATOM 408 O GLY A 30 9.114 4.583 5.749 1.00 0.00 O ATOM 0 H GLY A 30 7.574 6.928 2.824 1.00 0.00 H new ATOM 0 HA2 GLY A 30 9.293 5.316 2.837 1.00 0.00 H new ATOM 0 HA3 GLY A 30 10.130 6.188 4.107 1.00 0.00 H new ATOM 412 N ALA A 31 7.184 4.760 4.605 1.00 0.00 N ATOM 413 CA ALA A 31 6.429 3.931 5.536 1.00 0.00 C ATOM 414 C ALA A 31 6.062 2.592 4.905 1.00 0.00 C ATOM 415 O ALA A 31 5.690 2.529 3.732 1.00 0.00 O ATOM 416 CB ALA A 31 5.176 4.661 5.996 1.00 0.00 C ATOM 0 H ALA A 31 6.640 5.113 3.818 1.00 0.00 H new ATOM 0 HA ALA A 31 7.060 3.734 6.403 1.00 0.00 H new ATOM 0 HB1 ALA A 31 4.622 4.030 6.691 1.00 0.00 H new ATOM 0 HB2 ALA A 31 5.458 5.589 6.494 1.00 0.00 H new ATOM 0 HB3 ALA A 31 4.550 4.888 5.133 1.00 0.00 H new ATOM 422 N ILE A 32 6.170 1.525 5.688 1.00 0.00 N ATOM 423 CA ILE A 32 5.848 0.187 5.205 1.00 0.00 C ATOM 424 C ILE A 32 4.367 -0.124 5.393 1.00 0.00 C ATOM 425 O ILE A 32 3.787 0.175 6.437 1.00 0.00 O ATOM 426 CB ILE A 32 6.682 -0.887 5.927 1.00 0.00 C ATOM 427 CG1 ILE A 32 8.176 -0.601 5.761 1.00 0.00 C ATOM 428 CG2 ILE A 32 6.340 -2.270 5.393 1.00 0.00 C ATOM 429 CD1 ILE A 32 8.657 -0.706 4.331 1.00 0.00 C ATOM 0 H ILE A 32 6.478 1.560 6.660 1.00 0.00 H new ATOM 0 HA ILE A 32 6.088 0.169 4.142 1.00 0.00 H new ATOM 0 HB ILE A 32 6.442 -0.859 6.990 1.00 0.00 H new ATOM 0 HG12 ILE A 32 8.389 0.400 6.135 1.00 0.00 H new ATOM 0 HG13 ILE A 32 8.742 -1.299 6.378 1.00 0.00 H new ATOM 0 HG21 ILE A 32 6.938 -3.019 5.913 1.00 0.00 H new ATOM 0 HG22 ILE A 32 5.282 -2.472 5.558 1.00 0.00 H new ATOM 0 HG23 ILE A 32 6.556 -2.311 4.325 1.00 0.00 H new ATOM 0 HD11 ILE A 32 9.725 -0.491 4.290 1.00 0.00 H new ATOM 0 HD12 ILE A 32 8.476 -1.714 3.959 1.00 0.00 H new ATOM 0 HD13 ILE A 32 8.118 0.011 3.712 1.00 0.00 H new ATOM 441 N ILE A 33 3.762 -0.727 4.375 1.00 0.00 N ATOM 442 CA ILE A 33 2.349 -1.081 4.430 1.00 0.00 C ATOM 443 C ILE A 33 2.141 -2.561 4.128 1.00 0.00 C ATOM 444 O ILE A 33 2.878 -3.154 3.339 1.00 0.00 O ATOM 445 CB ILE A 33 1.520 -0.245 3.436 1.00 0.00 C ATOM 446 CG1 ILE A 33 1.723 1.248 3.699 1.00 0.00 C ATOM 447 CG2 ILE A 33 0.047 -0.611 3.536 1.00 0.00 C ATOM 448 CD1 ILE A 33 1.587 2.104 2.459 1.00 0.00 C ATOM 0 H ILE A 33 4.227 -0.980 3.503 1.00 0.00 H new ATOM 0 HA ILE A 33 2.010 -0.868 5.444 1.00 0.00 H new ATOM 0 HB ILE A 33 1.861 -0.466 2.425 1.00 0.00 H new ATOM 0 HG12 ILE A 33 0.997 1.580 4.441 1.00 0.00 H new ATOM 0 HG13 ILE A 33 2.712 1.402 4.130 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -0.526 -0.012 2.828 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -0.082 -1.668 3.304 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -0.309 -0.415 4.548 1.00 0.00 H new ATOM 0 HD11 ILE A 33 1.743 3.151 2.720 1.00 0.00 H new ATOM 0 HD12 ILE A 33 2.331 1.799 1.723 1.00 0.00 H new ATOM 0 HD13 ILE A 33 0.589 1.980 2.039 1.00 0.00 H new ATOM 460 N ARG A 34 1.133 -3.153 4.760 1.00 0.00 N ATOM 461 CA ARG A 34 0.828 -4.564 4.559 1.00 0.00 C ATOM 462 C ARG A 34 -0.340 -4.736 3.592 1.00 0.00 C ATOM 463 O ARG A 34 -1.497 -4.528 3.958 1.00 0.00 O ATOM 464 CB ARG A 34 0.499 -5.232 5.896 1.00 0.00 C ATOM 465 CG ARG A 34 0.001 -6.662 5.756 1.00 0.00 C ATOM 466 CD ARG A 34 0.194 -7.447 7.044 1.00 0.00 C ATOM 467 NE ARG A 34 -0.578 -8.687 7.049 1.00 0.00 N ATOM 468 CZ ARG A 34 -0.686 -9.481 8.109 1.00 0.00 C ATOM 469 NH1 ARG A 34 -0.074 -9.165 9.242 1.00 0.00 N ATOM 470 NH2 ARG A 34 -1.406 -10.592 8.036 1.00 0.00 N ATOM 0 H ARG A 34 0.514 -2.677 5.416 1.00 0.00 H new ATOM 0 HA ARG A 34 1.708 -5.042 4.128 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.390 -5.226 6.524 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -0.258 -4.641 6.411 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -1.055 -6.656 5.487 1.00 0.00 H new ATOM 0 HG3 ARG A 34 0.534 -7.156 4.944 1.00 0.00 H new ATOM 0 HD2 ARG A 34 1.251 -7.678 7.173 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -0.104 -6.831 7.892 1.00 0.00 H new ATOM 0 HE ARG A 34 -1.060 -8.958 6.192 1.00 0.00 H new ATOM 0 HH11 ARG A 34 0.481 -8.311 9.301 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -0.158 -9.776 10.055 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -1.878 -10.838 7.166 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -1.488 -11.201 8.850 1.00 0.00 H new ATOM 484 N ILE A 35 -0.028 -5.115 2.357 1.00 0.00 N ATOM 485 CA ILE A 35 -1.051 -5.314 1.339 1.00 0.00 C ATOM 486 C ILE A 35 -2.079 -6.348 1.787 1.00 0.00 C ATOM 487 O ILE A 35 -1.724 -7.442 2.227 1.00 0.00 O ATOM 488 CB ILE A 35 -0.434 -5.766 0.002 1.00 0.00 C ATOM 489 CG1 ILE A 35 0.516 -4.694 -0.535 1.00 0.00 C ATOM 490 CG2 ILE A 35 -1.529 -6.068 -1.011 1.00 0.00 C ATOM 491 CD1 ILE A 35 -0.166 -3.376 -0.831 1.00 0.00 C ATOM 0 H ILE A 35 0.925 -5.290 2.038 1.00 0.00 H new ATOM 0 HA ILE A 35 -1.545 -4.353 1.196 1.00 0.00 H new ATOM 0 HB ILE A 35 0.138 -6.678 0.172 1.00 0.00 H new ATOM 0 HG12 ILE A 35 1.311 -4.527 0.192 1.00 0.00 H new ATOM 0 HG13 ILE A 35 0.989 -5.062 -1.446 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -1.078 -6.386 -1.951 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -2.169 -6.863 -0.629 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -2.125 -5.171 -1.180 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.568 -2.663 -1.208 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -0.942 -3.528 -1.581 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -0.615 -2.986 0.082 1.00 0.00 H new ATOM 503 N LEU A 36 -3.354 -5.995 1.670 1.00 0.00 N ATOM 504 CA LEU A 36 -4.436 -6.893 2.061 1.00 0.00 C ATOM 505 C LEU A 36 -5.198 -7.393 0.838 1.00 0.00 C ATOM 506 O LEU A 36 -5.490 -8.582 0.721 1.00 0.00 O ATOM 507 CB LEU A 36 -5.394 -6.182 3.018 1.00 0.00 C ATOM 508 CG LEU A 36 -4.790 -5.698 4.337 1.00 0.00 C ATOM 509 CD1 LEU A 36 -5.691 -4.659 4.987 1.00 0.00 C ATOM 510 CD2 LEU A 36 -4.558 -6.870 5.279 1.00 0.00 C ATOM 0 H LEU A 36 -3.665 -5.094 1.308 1.00 0.00 H new ATOM 0 HA LEU A 36 -3.997 -7.752 2.568 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -5.821 -5.323 2.501 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -6.217 -6.859 3.245 1.00 0.00 H new ATOM 0 HG LEU A 36 -3.828 -5.232 4.125 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -5.245 -4.326 5.924 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -5.806 -3.807 4.317 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -6.668 -5.098 5.186 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -4.128 -6.507 6.212 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -5.507 -7.365 5.485 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -3.872 -7.579 4.815 1.00 0.00 H new ATOM 522 N ASN A 37 -5.515 -6.476 -0.070 1.00 0.00 N ATOM 523 CA ASN A 37 -6.241 -6.825 -1.286 1.00 0.00 C ATOM 524 C ASN A 37 -5.621 -6.147 -2.504 1.00 0.00 C ATOM 525 O ASN A 37 -5.328 -4.951 -2.481 1.00 0.00 O ATOM 526 CB ASN A 37 -7.712 -6.423 -1.159 1.00 0.00 C ATOM 527 CG ASN A 37 -8.459 -7.275 -0.151 1.00 0.00 C ATOM 528 OD1 ASN A 37 -8.619 -8.481 -0.338 1.00 0.00 O ATOM 529 ND2 ASN A 37 -8.921 -6.649 0.926 1.00 0.00 N ATOM 0 H ASN A 37 -5.281 -5.487 0.013 1.00 0.00 H new ATOM 0 HA ASN A 37 -6.176 -7.905 -1.421 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -7.775 -5.376 -0.863 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -8.195 -6.509 -2.132 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -9.432 -7.170 1.639 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -8.765 -5.647 1.040 1.00 0.00 H new ATOM 647 N PHE A 46 -6.502 1.766 -6.908 1.00 0.00 N ATOM 648 CA PHE A 46 -6.008 1.873 -5.540 1.00 0.00 C ATOM 649 C PHE A 46 -6.133 0.538 -4.811 1.00 0.00 C ATOM 650 O PHE A 46 -7.118 -0.181 -4.975 1.00 0.00 O ATOM 651 CB PHE A 46 -6.778 2.956 -4.780 1.00 0.00 C ATOM 652 CG PHE A 46 -6.465 4.350 -5.243 1.00 0.00 C ATOM 653 CD1 PHE A 46 -6.626 4.705 -6.573 1.00 0.00 C ATOM 654 CD2 PHE A 46 -6.011 5.305 -4.349 1.00 0.00 C ATOM 655 CE1 PHE A 46 -6.337 5.987 -7.001 1.00 0.00 C ATOM 656 CE2 PHE A 46 -5.721 6.589 -4.771 1.00 0.00 C ATOM 657 CZ PHE A 46 -5.886 6.931 -6.099 1.00 0.00 C ATOM 0 HA PHE A 46 -4.954 2.148 -5.581 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -7.847 2.776 -4.891 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -6.550 2.875 -3.717 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -6.981 3.972 -7.282 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -5.882 5.043 -3.309 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -6.464 6.251 -8.041 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -5.366 7.324 -4.063 1.00 0.00 H new ATOM 0 HZ PHE A 46 -5.663 7.934 -6.431 1.00 0.00 H new ATOM 667 N TRP A 47 -5.127 0.215 -4.006 1.00 0.00 N ATOM 668 CA TRP A 47 -5.124 -1.034 -3.252 1.00 0.00 C ATOM 669 C TRP A 47 -5.536 -0.796 -1.803 1.00 0.00 C ATOM 670 O TRP A 47 -5.720 0.345 -1.381 1.00 0.00 O ATOM 671 CB TRP A 47 -3.738 -1.679 -3.301 1.00 0.00 C ATOM 672 CG TRP A 47 -3.321 -2.087 -4.681 1.00 0.00 C ATOM 673 CD1 TRP A 47 -4.142 -2.439 -5.715 1.00 0.00 C ATOM 674 CD2 TRP A 47 -1.982 -2.188 -5.178 1.00 0.00 C ATOM 675 NE1 TRP A 47 -3.394 -2.752 -6.824 1.00 0.00 N ATOM 676 CE2 TRP A 47 -2.066 -2.605 -6.521 1.00 0.00 C ATOM 677 CE3 TRP A 47 -0.721 -1.965 -4.620 1.00 0.00 C ATOM 678 CZ2 TRP A 47 -0.936 -2.804 -7.310 1.00 0.00 C ATOM 679 CZ3 TRP A 47 0.400 -2.162 -5.404 1.00 0.00 C ATOM 680 CH2 TRP A 47 0.286 -2.578 -6.738 1.00 0.00 C ATOM 0 H TRP A 47 -4.304 0.799 -3.859 1.00 0.00 H new ATOM 0 HA TRP A 47 -5.848 -1.708 -3.710 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -3.005 -0.979 -2.900 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -3.730 -2.555 -2.653 1.00 0.00 H new ATOM 0 HD1 TRP A 47 -5.221 -2.467 -5.667 1.00 0.00 H new ATOM 0 HE1 TRP A 47 -3.767 -3.046 -7.727 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -0.624 -1.644 -3.593 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -1.021 -3.125 -8.338 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 1.380 -1.993 -4.982 1.00 0.00 H new ATOM 0 HH2 TRP A 47 1.180 -2.723 -7.326 1.00 0.00 H new ATOM 691 N GLU A 48 -5.679 -1.880 -1.047 1.00 0.00 N ATOM 692 CA GLU A 48 -6.071 -1.787 0.354 1.00 0.00 C ATOM 693 C GLU A 48 -5.020 -2.426 1.256 1.00 0.00 C ATOM 694 O GLU A 48 -4.634 -3.578 1.060 1.00 0.00 O ATOM 695 CB GLU A 48 -7.426 -2.463 0.574 1.00 0.00 C ATOM 696 CG GLU A 48 -8.097 -2.071 1.879 1.00 0.00 C ATOM 697 CD GLU A 48 -9.554 -2.489 1.935 1.00 0.00 C ATOM 698 OE1 GLU A 48 -10.222 -2.457 0.881 1.00 0.00 O ATOM 699 OE2 GLU A 48 -10.026 -2.848 3.034 1.00 0.00 O ATOM 0 H GLU A 48 -5.529 -2.832 -1.381 1.00 0.00 H new ATOM 0 HA GLU A 48 -6.154 -0.731 0.612 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -8.087 -2.211 -0.255 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -7.290 -3.544 0.556 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -7.560 -2.527 2.711 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -8.028 -0.991 2.009 1.00 0.00 H new ATOM 706 N GLY A 49 -4.559 -1.669 2.247 1.00 0.00 N ATOM 707 CA GLY A 49 -3.556 -2.177 3.165 1.00 0.00 C ATOM 708 C GLY A 49 -3.665 -1.557 4.544 1.00 0.00 C ATOM 709 O GLY A 49 -4.099 -0.415 4.685 1.00 0.00 O ATOM 0 H GLY A 49 -4.862 -0.713 2.431 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -3.658 -3.259 3.247 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -2.564 -1.981 2.759 1.00 0.00 H new ATOM 713 N GLU A 50 -3.272 -2.315 5.564 1.00 0.00 N ATOM 714 CA GLU A 50 -3.331 -1.833 6.939 1.00 0.00 C ATOM 715 C GLU A 50 -1.993 -1.234 7.363 1.00 0.00 C ATOM 716 O GLU A 50 -0.931 -1.751 7.017 1.00 0.00 O ATOM 717 CB GLU A 50 -3.716 -2.972 7.886 1.00 0.00 C ATOM 718 CG GLU A 50 -3.952 -2.520 9.317 1.00 0.00 C ATOM 719 CD GLU A 50 -4.020 -3.680 10.291 1.00 0.00 C ATOM 720 OE1 GLU A 50 -2.968 -4.302 10.548 1.00 0.00 O ATOM 721 OE2 GLU A 50 -5.125 -3.966 10.797 1.00 0.00 O ATOM 0 H GLU A 50 -2.910 -3.263 5.464 1.00 0.00 H new ATOM 0 HA GLU A 50 -4.091 -1.054 6.992 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -4.619 -3.454 7.512 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -2.927 -3.724 7.877 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -3.151 -1.845 9.618 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -4.882 -1.954 9.367 1.00 0.00 H new ATOM 793 N ILE A 55 -6.843 0.926 8.388 1.00 0.00 N ATOM 794 CA ILE A 55 -7.149 0.334 7.092 1.00 0.00 C ATOM 795 C ILE A 55 -7.686 1.381 6.122 1.00 0.00 C ATOM 796 O ILE A 55 -8.726 1.992 6.366 1.00 0.00 O ATOM 797 CB ILE A 55 -8.177 -0.805 7.222 1.00 0.00 C ATOM 798 CG1 ILE A 55 -7.641 -1.903 8.142 1.00 0.00 C ATOM 799 CG2 ILE A 55 -8.515 -1.373 5.851 1.00 0.00 C ATOM 800 CD1 ILE A 55 -8.716 -2.827 8.671 1.00 0.00 C ATOM 0 HA ILE A 55 -6.216 -0.073 6.703 1.00 0.00 H new ATOM 0 HB ILE A 55 -9.089 -0.402 7.662 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -6.902 -2.492 7.599 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -7.124 -1.441 8.983 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -9.243 -2.177 5.960 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -8.935 -0.586 5.224 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -7.610 -1.763 5.386 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -8.263 -3.580 9.316 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -9.443 -2.250 9.242 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -9.217 -3.317 7.837 1.00 0.00 H new ATOM 812 N GLY A 56 -6.971 1.581 5.019 1.00 0.00 N ATOM 813 CA GLY A 56 -7.393 2.554 4.028 1.00 0.00 C ATOM 814 C GLY A 56 -7.043 2.130 2.615 1.00 0.00 C ATOM 815 O GLY A 56 -6.818 0.949 2.351 1.00 0.00 O ATOM 0 H GLY A 56 -6.107 1.087 4.794 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -8.470 2.702 4.104 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -6.924 3.514 4.243 1.00 0.00 H new ATOM 819 N VAL A 57 -7.000 3.096 1.703 1.00 0.00 N ATOM 820 CA VAL A 57 -6.676 2.818 0.309 1.00 0.00 C ATOM 821 C VAL A 57 -5.665 3.822 -0.231 1.00 0.00 C ATOM 822 O VAL A 57 -5.724 5.010 0.086 1.00 0.00 O ATOM 823 CB VAL A 57 -7.936 2.847 -0.576 1.00 0.00 C ATOM 824 CG1 VAL A 57 -8.932 1.790 -0.123 1.00 0.00 C ATOM 825 CG2 VAL A 57 -8.568 4.230 -0.557 1.00 0.00 C ATOM 0 H VAL A 57 -7.186 4.078 1.905 1.00 0.00 H new ATOM 0 HA VAL A 57 -6.242 1.819 0.278 1.00 0.00 H new ATOM 0 HB VAL A 57 -7.644 2.620 -1.601 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -9.816 1.826 -0.760 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -8.473 0.804 -0.194 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -9.222 1.982 0.910 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -9.457 4.232 -1.188 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -8.847 4.489 0.464 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -7.854 4.962 -0.934 1.00 0.00 H new ATOM 835 N PHE A 58 -4.738 3.337 -1.050 1.00 0.00 N ATOM 836 CA PHE A 58 -3.712 4.192 -1.636 1.00 0.00 C ATOM 837 C PHE A 58 -3.667 4.028 -3.152 1.00 0.00 C ATOM 838 O PHE A 58 -4.119 3.026 -3.707 1.00 0.00 O ATOM 839 CB PHE A 58 -2.343 3.867 -1.036 1.00 0.00 C ATOM 840 CG PHE A 58 -2.143 2.404 -0.757 1.00 0.00 C ATOM 841 CD1 PHE A 58 -2.880 1.767 0.228 1.00 0.00 C ATOM 842 CD2 PHE A 58 -1.219 1.667 -1.479 1.00 0.00 C ATOM 843 CE1 PHE A 58 -2.698 0.422 0.488 1.00 0.00 C ATOM 844 CE2 PHE A 58 -1.032 0.322 -1.224 1.00 0.00 C ATOM 845 CZ PHE A 58 -1.774 -0.302 -0.240 1.00 0.00 C ATOM 0 H PHE A 58 -4.676 2.356 -1.323 1.00 0.00 H new ATOM 0 HA PHE A 58 -3.965 5.227 -1.408 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -1.565 4.208 -1.719 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -2.220 4.426 -0.108 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -3.605 2.328 0.799 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -0.638 2.150 -2.251 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -3.278 -0.063 1.260 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -0.307 -0.241 -1.793 1.00 0.00 H new ATOM 0 HZ PHE A 58 -1.632 -1.354 -0.040 1.00 0.00 H new ATOM 855 N PRO A 59 -3.110 5.036 -3.840 1.00 0.00 N ATOM 856 CA PRO A 59 -2.993 5.028 -5.301 1.00 0.00 C ATOM 857 C PRO A 59 -1.980 4.001 -5.795 1.00 0.00 C ATOM 858 O PRO A 59 -1.747 3.874 -6.997 1.00 0.00 O ATOM 859 CB PRO A 59 -2.519 6.447 -5.627 1.00 0.00 C ATOM 860 CG PRO A 59 -1.825 6.907 -4.391 1.00 0.00 C ATOM 861 CD PRO A 59 -2.551 6.261 -3.244 1.00 0.00 C ATOM 0 HA PRO A 59 -3.932 4.756 -5.784 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -1.846 6.453 -6.484 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -3.358 7.097 -5.876 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -0.775 6.616 -4.402 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -1.854 7.994 -4.309 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -1.877 6.034 -2.418 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -3.333 6.908 -2.848 1.00 0.00 H new ATOM 869 N SER A 60 -1.381 3.270 -4.861 1.00 0.00 N ATOM 870 CA SER A 60 -0.390 2.256 -5.202 1.00 0.00 C ATOM 871 C SER A 60 0.632 2.806 -6.191 1.00 0.00 C ATOM 872 O SER A 60 1.201 2.064 -6.992 1.00 0.00 O ATOM 873 CB SER A 60 -1.075 1.022 -5.793 1.00 0.00 C ATOM 874 OG SER A 60 -1.614 1.302 -7.073 1.00 0.00 O ATOM 0 H SER A 60 -1.565 3.361 -3.862 1.00 0.00 H new ATOM 0 HA SER A 60 0.131 1.971 -4.288 1.00 0.00 H new ATOM 0 HB2 SER A 60 -0.358 0.205 -5.868 1.00 0.00 H new ATOM 0 HB3 SER A 60 -1.869 0.688 -5.125 1.00 0.00 H new ATOM 0 HG SER A 60 -1.361 2.209 -7.343 1.00 0.00 H new ATOM 880 N VAL A 61 0.861 4.114 -6.129 1.00 0.00 N ATOM 881 CA VAL A 61 1.815 4.766 -7.018 1.00 0.00 C ATOM 882 C VAL A 61 2.910 5.472 -6.226 1.00 0.00 C ATOM 883 O VAL A 61 4.019 5.674 -6.723 1.00 0.00 O ATOM 884 CB VAL A 61 1.120 5.790 -7.935 1.00 0.00 C ATOM 885 CG1 VAL A 61 0.030 5.117 -8.757 1.00 0.00 C ATOM 886 CG2 VAL A 61 0.549 6.938 -7.116 1.00 0.00 C ATOM 0 H VAL A 61 0.399 4.743 -5.472 1.00 0.00 H new ATOM 0 HA VAL A 61 2.261 3.983 -7.632 1.00 0.00 H new ATOM 0 HB VAL A 61 1.861 6.198 -8.622 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -0.450 5.856 -9.399 1.00 0.00 H new ATOM 0 HG12 VAL A 61 0.470 4.333 -9.373 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -0.712 4.680 -8.089 1.00 0.00 H new ATOM 0 HG21 VAL A 61 0.062 7.652 -7.780 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -0.179 6.550 -6.404 1.00 0.00 H new ATOM 0 HG23 VAL A 61 1.355 7.436 -6.576 1.00 0.00 H new ATOM 896 N LEU A 62 2.593 5.845 -4.991 1.00 0.00 N ATOM 897 CA LEU A 62 3.550 6.529 -4.128 1.00 0.00 C ATOM 898 C LEU A 62 4.319 5.530 -3.270 1.00 0.00 C ATOM 899 O LEU A 62 4.979 5.906 -2.301 1.00 0.00 O ATOM 900 CB LEU A 62 2.829 7.539 -3.234 1.00 0.00 C ATOM 901 CG LEU A 62 2.089 8.666 -3.955 1.00 0.00 C ATOM 902 CD1 LEU A 62 1.183 9.413 -2.988 1.00 0.00 C ATOM 903 CD2 LEU A 62 3.077 9.620 -4.609 1.00 0.00 C ATOM 0 H LEU A 62 1.680 5.685 -4.565 1.00 0.00 H new ATOM 0 HA LEU A 62 4.261 7.058 -4.762 1.00 0.00 H new ATOM 0 HB2 LEU A 62 2.113 6.999 -2.615 1.00 0.00 H new ATOM 0 HB3 LEU A 62 3.561 7.985 -2.560 1.00 0.00 H new ATOM 0 HG LEU A 62 1.469 8.227 -4.736 1.00 0.00 H new ATOM 0 HD11 LEU A 62 0.664 10.212 -3.518 1.00 0.00 H new ATOM 0 HD12 LEU A 62 0.452 8.723 -2.567 1.00 0.00 H new ATOM 0 HD13 LEU A 62 1.783 9.841 -2.185 1.00 0.00 H new ATOM 0 HD21 LEU A 62 2.532 10.416 -5.117 1.00 0.00 H new ATOM 0 HD22 LEU A 62 3.724 10.053 -3.846 1.00 0.00 H new ATOM 0 HD23 LEU A 62 3.684 9.076 -5.333 1.00 0.00 H new ATOM 915 N VAL A 63 4.231 4.254 -3.633 1.00 0.00 N ATOM 916 CA VAL A 63 4.922 3.201 -2.899 1.00 0.00 C ATOM 917 C VAL A 63 5.794 2.364 -3.828 1.00 0.00 C ATOM 918 O VAL A 63 5.602 2.365 -5.043 1.00 0.00 O ATOM 919 CB VAL A 63 3.925 2.275 -2.176 1.00 0.00 C ATOM 920 CG1 VAL A 63 3.072 3.068 -1.198 1.00 0.00 C ATOM 921 CG2 VAL A 63 3.053 1.541 -3.184 1.00 0.00 C ATOM 0 H VAL A 63 3.688 3.925 -4.431 1.00 0.00 H new ATOM 0 HA VAL A 63 5.553 3.693 -2.159 1.00 0.00 H new ATOM 0 HB VAL A 63 4.489 1.534 -1.610 1.00 0.00 H new ATOM 0 HG11 VAL A 63 2.374 2.397 -0.697 1.00 0.00 H new ATOM 0 HG12 VAL A 63 3.715 3.543 -0.457 1.00 0.00 H new ATOM 0 HG13 VAL A 63 2.515 3.833 -1.739 1.00 0.00 H new ATOM 0 HG21 VAL A 63 2.355 0.891 -2.656 1.00 0.00 H new ATOM 0 HG22 VAL A 63 2.496 2.265 -3.779 1.00 0.00 H new ATOM 0 HG23 VAL A 63 3.683 0.940 -3.840 1.00 0.00 H new ATOM 931 N GLU A 64 6.753 1.650 -3.246 1.00 0.00 N ATOM 932 CA GLU A 64 7.656 0.809 -4.023 1.00 0.00 C ATOM 933 C GLU A 64 7.628 -0.631 -3.518 1.00 0.00 C ATOM 934 O GLU A 64 7.576 -0.874 -2.313 1.00 0.00 O ATOM 935 CB GLU A 64 9.083 1.357 -3.958 1.00 0.00 C ATOM 936 CG GLU A 64 10.116 0.443 -4.595 1.00 0.00 C ATOM 937 CD GLU A 64 9.803 0.130 -6.045 1.00 0.00 C ATOM 938 OE1 GLU A 64 9.554 1.081 -6.816 1.00 0.00 O ATOM 939 OE2 GLU A 64 9.807 -1.064 -6.410 1.00 0.00 O ATOM 0 H GLU A 64 6.924 1.637 -2.241 1.00 0.00 H new ATOM 0 HA GLU A 64 7.319 0.819 -5.059 1.00 0.00 H new ATOM 0 HB2 GLU A 64 9.114 2.327 -4.454 1.00 0.00 H new ATOM 0 HB3 GLU A 64 9.352 1.524 -2.915 1.00 0.00 H new ATOM 0 HG2 GLU A 64 11.098 0.912 -4.532 1.00 0.00 H new ATOM 0 HG3 GLU A 64 10.170 -0.487 -4.030 1.00 0.00 H new ATOM 946 N GLU A 65 7.664 -1.580 -4.448 1.00 0.00 N ATOM 947 CA GLU A 65 7.642 -2.994 -4.096 1.00 0.00 C ATOM 948 C GLU A 65 8.916 -3.391 -3.356 1.00 0.00 C ATOM 949 O GLU A 65 10.003 -2.896 -3.658 1.00 0.00 O ATOM 950 CB GLU A 65 7.481 -3.853 -5.353 1.00 0.00 C ATOM 951 CG GLU A 65 6.063 -3.870 -5.900 1.00 0.00 C ATOM 952 CD GLU A 65 5.921 -4.755 -7.123 1.00 0.00 C ATOM 953 OE1 GLU A 65 6.103 -5.984 -6.990 1.00 0.00 O ATOM 954 OE2 GLU A 65 5.629 -4.221 -8.213 1.00 0.00 O ATOM 0 H GLU A 65 7.708 -1.395 -5.450 1.00 0.00 H new ATOM 0 HA GLU A 65 6.791 -3.164 -3.436 1.00 0.00 H new ATOM 0 HB2 GLU A 65 8.155 -3.482 -6.125 1.00 0.00 H new ATOM 0 HB3 GLU A 65 7.787 -4.874 -5.127 1.00 0.00 H new ATOM 0 HG2 GLU A 65 5.382 -4.218 -5.123 1.00 0.00 H new ATOM 0 HG3 GLU A 65 5.763 -2.853 -6.155 1.00 0.00 H new ATOM 961 N LEU A 66 8.774 -4.287 -2.385 1.00 0.00 N ATOM 962 CA LEU A 66 9.913 -4.751 -1.601 1.00 0.00 C ATOM 963 C LEU A 66 10.241 -6.205 -1.923 1.00 0.00 C ATOM 964 O LEU A 66 9.544 -7.121 -1.486 1.00 0.00 O ATOM 965 CB LEU A 66 9.622 -4.602 -0.106 1.00 0.00 C ATOM 966 CG LEU A 66 9.175 -3.214 0.355 1.00 0.00 C ATOM 967 CD1 LEU A 66 8.351 -3.315 1.629 1.00 0.00 C ATOM 968 CD2 LEU A 66 10.379 -2.308 0.567 1.00 0.00 C ATOM 0 H LEU A 66 7.882 -4.706 -2.122 1.00 0.00 H new ATOM 0 HA LEU A 66 10.775 -4.137 -1.861 1.00 0.00 H new ATOM 0 HB2 LEU A 66 8.849 -5.320 0.167 1.00 0.00 H new ATOM 0 HB3 LEU A 66 10.520 -4.875 0.448 1.00 0.00 H new ATOM 0 HG LEU A 66 8.550 -2.777 -0.424 1.00 0.00 H new ATOM 0 HD11 LEU A 66 8.042 -2.318 1.942 1.00 0.00 H new ATOM 0 HD12 LEU A 66 7.468 -3.927 1.444 1.00 0.00 H new ATOM 0 HD13 LEU A 66 8.951 -3.772 2.415 1.00 0.00 H new ATOM 0 HD21 LEU A 66 10.041 -1.325 0.895 1.00 0.00 H new ATOM 0 HD22 LEU A 66 11.030 -2.740 1.327 1.00 0.00 H new ATOM 0 HD23 LEU A 66 10.929 -2.209 -0.369 1.00 0.00 H new