USER MOD reduce.3.24.130724 H: found=0, std=0, add=348, rem=0, adj=7 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+ 150:sc= 0 (180deg=-0.462) 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= -0.0911 K(o=-0.091,f=-2.2!) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0.0253 USER MOD Single : A 37 ASN : amide:sc= 0 K(o=0,f=-0.84) USER MOD Single : A 60 SER OG : rot 100:sc= 1.52 USER MOD ----------------------------------------------------------------- ATOM 82 N CYS A 9 1.263 -9.061 0.327 1.00 0.00 N ATOM 83 CA CYS A 9 2.215 -8.191 -0.355 1.00 0.00 C ATOM 84 C CYS A 9 2.550 -6.975 0.502 1.00 0.00 C ATOM 85 O CYS A 9 1.848 -6.668 1.466 1.00 0.00 O ATOM 86 CB CYS A 9 1.651 -7.741 -1.703 1.00 0.00 C ATOM 87 SG CYS A 9 1.530 -9.063 -2.931 1.00 0.00 S ATOM 0 HA CYS A 9 3.131 -8.757 -0.524 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.661 -7.314 -1.546 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.281 -6.946 -2.101 1.00 0.00 H new ATOM 0 HG CYS A 9 1.040 -8.585 -4.036 1.00 0.00 H new ATOM 93 N PHE A 10 3.628 -6.285 0.145 1.00 0.00 N ATOM 94 CA PHE A 10 4.059 -5.103 0.882 1.00 0.00 C ATOM 95 C PHE A 10 4.657 -4.062 -0.059 1.00 0.00 C ATOM 96 O PHE A 10 5.328 -4.403 -1.034 1.00 0.00 O ATOM 97 CB PHE A 10 5.082 -5.488 1.953 1.00 0.00 C ATOM 98 CG PHE A 10 4.548 -6.449 2.975 1.00 0.00 C ATOM 99 CD1 PHE A 10 4.645 -7.817 2.777 1.00 0.00 C ATOM 100 CD2 PHE A 10 3.948 -5.985 4.135 1.00 0.00 C ATOM 101 CE1 PHE A 10 4.154 -8.704 3.716 1.00 0.00 C ATOM 102 CE2 PHE A 10 3.455 -6.867 5.078 1.00 0.00 C ATOM 103 CZ PHE A 10 3.559 -8.228 4.868 1.00 0.00 C ATOM 0 H PHE A 10 4.220 -6.524 -0.651 1.00 0.00 H new ATOM 0 HA PHE A 10 3.184 -4.669 1.365 1.00 0.00 H new ATOM 0 HB2 PHE A 10 5.953 -5.931 1.470 1.00 0.00 H new ATOM 0 HB3 PHE A 10 5.424 -4.585 2.459 1.00 0.00 H new ATOM 0 HD1 PHE A 10 5.110 -8.194 1.878 1.00 0.00 H new ATOM 0 HD2 PHE A 10 3.865 -4.922 4.304 1.00 0.00 H new ATOM 0 HE1 PHE A 10 4.235 -9.768 3.549 1.00 0.00 H new ATOM 0 HE2 PHE A 10 2.989 -6.493 5.978 1.00 0.00 H new ATOM 0 HZ PHE A 10 3.176 -8.919 5.604 1.00 0.00 H new ATOM 113 N VAL A 11 4.410 -2.791 0.239 1.00 0.00 N ATOM 114 CA VAL A 11 4.924 -1.699 -0.580 1.00 0.00 C ATOM 115 C VAL A 11 5.563 -0.618 0.284 1.00 0.00 C ATOM 116 O VAL A 11 5.171 -0.413 1.433 1.00 0.00 O ATOM 117 CB VAL A 11 3.811 -1.066 -1.435 1.00 0.00 C ATOM 118 CG1 VAL A 11 3.214 -2.096 -2.382 1.00 0.00 C ATOM 119 CG2 VAL A 11 2.735 -0.461 -0.545 1.00 0.00 C ATOM 0 H VAL A 11 3.857 -2.491 1.042 1.00 0.00 H new ATOM 0 HA VAL A 11 5.679 -2.127 -1.240 1.00 0.00 H new ATOM 0 HB VAL A 11 4.247 -0.267 -2.034 1.00 0.00 H new ATOM 0 HG11 VAL A 11 2.429 -1.630 -2.978 1.00 0.00 H new ATOM 0 HG12 VAL A 11 3.993 -2.478 -3.042 1.00 0.00 H new ATOM 0 HG13 VAL A 11 2.792 -2.919 -1.805 1.00 0.00 H new ATOM 0 HG21 VAL A 11 1.956 -0.018 -1.166 1.00 0.00 H new ATOM 0 HG22 VAL A 11 2.300 -1.240 0.081 1.00 0.00 H new ATOM 0 HG23 VAL A 11 3.177 0.309 0.088 1.00 0.00 H new ATOM 129 N LYS A 12 6.551 0.072 -0.276 1.00 0.00 N ATOM 130 CA LYS A 12 7.245 1.135 0.442 1.00 0.00 C ATOM 131 C LYS A 12 6.782 2.507 -0.038 1.00 0.00 C ATOM 132 O LYS A 12 6.787 2.790 -1.235 1.00 0.00 O ATOM 133 CB LYS A 12 8.758 1.001 0.255 1.00 0.00 C ATOM 134 CG LYS A 12 9.568 1.795 1.265 1.00 0.00 C ATOM 135 CD LYS A 12 10.969 2.085 0.752 1.00 0.00 C ATOM 136 CE LYS A 12 11.001 3.348 -0.096 1.00 0.00 C ATOM 137 NZ LYS A 12 11.178 4.570 0.737 1.00 0.00 N ATOM 0 H LYS A 12 6.889 -0.086 -1.225 1.00 0.00 H new ATOM 0 HA LYS A 12 7.006 1.040 1.501 1.00 0.00 H new ATOM 0 HB2 LYS A 12 9.033 -0.051 0.328 1.00 0.00 H new ATOM 0 HB3 LYS A 12 9.022 1.331 -0.750 1.00 0.00 H new ATOM 0 HG2 LYS A 12 9.058 2.733 1.485 1.00 0.00 H new ATOM 0 HG3 LYS A 12 9.630 1.239 2.201 1.00 0.00 H new ATOM 0 HD2 LYS A 12 11.651 2.194 1.595 1.00 0.00 H new ATOM 0 HD3 LYS A 12 11.324 1.240 0.162 1.00 0.00 H new ATOM 0 HE2 LYS A 12 11.814 3.280 -0.819 1.00 0.00 H new ATOM 0 HE3 LYS A 12 10.075 3.427 -0.665 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 11.685 5.294 0.188 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 10.246 4.937 1.017 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 11.727 4.333 1.588 1.00 0.00 H new ATOM 151 N ALA A 13 6.385 3.356 0.905 1.00 0.00 N ATOM 152 CA ALA A 13 5.923 4.699 0.578 1.00 0.00 C ATOM 153 C ALA A 13 7.093 5.610 0.223 1.00 0.00 C ATOM 154 O ALA A 13 7.789 6.116 1.105 1.00 0.00 O ATOM 155 CB ALA A 13 5.131 5.282 1.739 1.00 0.00 C ATOM 0 H ALA A 13 6.374 3.137 1.901 1.00 0.00 H new ATOM 0 HA ALA A 13 5.272 4.631 -0.293 1.00 0.00 H new ATOM 0 HB1 ALA A 13 4.792 6.285 1.481 1.00 0.00 H new ATOM 0 HB2 ALA A 13 4.268 4.649 1.945 1.00 0.00 H new ATOM 0 HB3 ALA A 13 5.765 5.330 2.624 1.00 0.00 H new ATOM 161 N LEU A 14 7.306 5.816 -1.072 1.00 0.00 N ATOM 162 CA LEU A 14 8.393 6.666 -1.544 1.00 0.00 C ATOM 163 C LEU A 14 8.256 8.081 -0.991 1.00 0.00 C ATOM 164 O LEU A 14 9.252 8.742 -0.694 1.00 0.00 O ATOM 165 CB LEU A 14 8.411 6.703 -3.073 1.00 0.00 C ATOM 166 CG LEU A 14 8.557 5.353 -3.775 1.00 0.00 C ATOM 167 CD1 LEU A 14 8.052 5.438 -5.207 1.00 0.00 C ATOM 168 CD2 LEU A 14 10.007 4.890 -3.746 1.00 0.00 C ATOM 0 H LEU A 14 6.740 5.406 -1.814 1.00 0.00 H new ATOM 0 HA LEU A 14 9.333 6.245 -1.186 1.00 0.00 H new ATOM 0 HB2 LEU A 14 7.488 7.170 -3.416 1.00 0.00 H new ATOM 0 HB3 LEU A 14 9.231 7.346 -3.391 1.00 0.00 H new ATOM 0 HG LEU A 14 7.952 4.621 -3.241 1.00 0.00 H new ATOM 0 HD11 LEU A 14 8.164 4.468 -5.691 1.00 0.00 H new ATOM 0 HD12 LEU A 14 7.000 5.723 -5.205 1.00 0.00 H new ATOM 0 HD13 LEU A 14 8.630 6.184 -5.753 1.00 0.00 H new ATOM 0 HD21 LEU A 14 10.092 3.927 -4.250 1.00 0.00 H new ATOM 0 HD22 LEU A 14 10.633 5.623 -4.255 1.00 0.00 H new ATOM 0 HD23 LEU A 14 10.336 4.788 -2.712 1.00 0.00 H new ATOM 180 N TYR A 15 7.017 8.540 -0.854 1.00 0.00 N ATOM 181 CA TYR A 15 6.750 9.877 -0.337 1.00 0.00 C ATOM 182 C TYR A 15 5.593 9.855 0.657 1.00 0.00 C ATOM 183 O TYR A 15 4.678 9.039 0.545 1.00 0.00 O ATOM 184 CB TYR A 15 6.432 10.836 -1.485 1.00 0.00 C ATOM 185 CG TYR A 15 7.376 10.708 -2.660 1.00 0.00 C ATOM 186 CD1 TYR A 15 7.105 9.828 -3.700 1.00 0.00 C ATOM 187 CD2 TYR A 15 8.538 11.466 -2.729 1.00 0.00 C ATOM 188 CE1 TYR A 15 7.965 9.707 -4.775 1.00 0.00 C ATOM 189 CE2 TYR A 15 9.402 11.353 -3.800 1.00 0.00 C ATOM 190 CZ TYR A 15 9.111 10.472 -4.821 1.00 0.00 C ATOM 191 OH TYR A 15 9.971 10.355 -5.889 1.00 0.00 O ATOM 0 H TYR A 15 6.182 8.006 -1.094 1.00 0.00 H new ATOM 0 HA TYR A 15 7.644 10.224 0.181 1.00 0.00 H new ATOM 0 HB2 TYR A 15 5.413 10.655 -1.827 1.00 0.00 H new ATOM 0 HB3 TYR A 15 6.466 11.860 -1.112 1.00 0.00 H new ATOM 0 HD1 TYR A 15 6.207 9.228 -3.668 1.00 0.00 H new ATOM 0 HD2 TYR A 15 8.770 12.156 -1.931 1.00 0.00 H new ATOM 0 HE1 TYR A 15 7.741 9.017 -5.575 1.00 0.00 H new ATOM 0 HE2 TYR A 15 10.301 11.951 -3.838 1.00 0.00 H new ATOM 0 HH TYR A 15 10.729 10.964 -5.767 1.00 0.00 H new ATOM 201 N ASP A 16 5.641 10.758 1.630 1.00 0.00 N ATOM 202 CA ASP A 16 4.596 10.846 2.644 1.00 0.00 C ATOM 203 C ASP A 16 3.270 11.272 2.023 1.00 0.00 C ATOM 204 O ASP A 16 3.163 12.354 1.444 1.00 0.00 O ATOM 205 CB ASP A 16 5.001 11.833 3.740 1.00 0.00 C ATOM 206 CG ASP A 16 5.494 13.152 3.178 1.00 0.00 C ATOM 207 OD1 ASP A 16 6.697 13.248 2.856 1.00 0.00 O ATOM 208 OD2 ASP A 16 4.676 14.088 3.059 1.00 0.00 O ATOM 0 H ASP A 16 6.392 11.440 1.738 1.00 0.00 H new ATOM 0 HA ASP A 16 4.468 9.857 3.085 1.00 0.00 H new ATOM 0 HB2 ASP A 16 4.148 12.016 4.393 1.00 0.00 H new ATOM 0 HB3 ASP A 16 5.784 11.388 4.355 1.00 0.00 H new ATOM 213 N TYR A 17 2.262 10.416 2.147 1.00 0.00 N ATOM 214 CA TYR A 17 0.944 10.702 1.595 1.00 0.00 C ATOM 215 C TYR A 17 0.041 11.344 2.644 1.00 0.00 C ATOM 216 O TYR A 17 0.141 11.041 3.832 1.00 0.00 O ATOM 217 CB TYR A 17 0.299 9.419 1.068 1.00 0.00 C ATOM 218 CG TYR A 17 -0.864 9.665 0.133 1.00 0.00 C ATOM 219 CD1 TYR A 17 -0.783 10.621 -0.871 1.00 0.00 C ATOM 220 CD2 TYR A 17 -2.044 8.941 0.255 1.00 0.00 C ATOM 221 CE1 TYR A 17 -1.844 10.850 -1.727 1.00 0.00 C ATOM 222 CE2 TYR A 17 -3.109 9.162 -0.597 1.00 0.00 C ATOM 223 CZ TYR A 17 -3.004 10.118 -1.586 1.00 0.00 C ATOM 224 OH TYR A 17 -4.062 10.342 -2.437 1.00 0.00 O ATOM 0 H TYR A 17 2.333 9.518 2.625 1.00 0.00 H new ATOM 0 HA TYR A 17 1.069 11.404 0.770 1.00 0.00 H new ATOM 0 HB2 TYR A 17 1.054 8.830 0.548 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -0.045 8.822 1.913 1.00 0.00 H new ATOM 0 HD1 TYR A 17 0.124 11.195 -0.985 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -2.130 8.193 1.029 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -1.765 11.598 -2.502 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -4.018 8.590 -0.489 1.00 0.00 H new ATOM 0 HH TYR A 17 -4.802 9.743 -2.204 1.00 0.00 H new ATOM 234 N GLU A 18 -0.839 12.233 2.194 1.00 0.00 N ATOM 235 CA GLU A 18 -1.759 12.918 3.093 1.00 0.00 C ATOM 236 C GLU A 18 -3.207 12.564 2.765 1.00 0.00 C ATOM 237 O GLU A 18 -3.930 13.357 2.164 1.00 0.00 O ATOM 238 CB GLU A 18 -1.561 14.433 3.005 1.00 0.00 C ATOM 239 CG GLU A 18 -2.551 15.226 3.841 1.00 0.00 C ATOM 240 CD GLU A 18 -2.052 15.480 5.251 1.00 0.00 C ATOM 241 OE1 GLU A 18 -2.147 14.557 6.088 1.00 0.00 O ATOM 242 OE2 GLU A 18 -1.567 16.599 5.517 1.00 0.00 O ATOM 0 H GLU A 18 -0.934 12.495 1.213 1.00 0.00 H new ATOM 0 HA GLU A 18 -1.544 12.589 4.110 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -0.549 14.678 3.327 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -1.648 14.742 1.963 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -2.751 16.180 3.353 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -3.497 14.687 3.886 1.00 0.00 H new ATOM 249 N GLY A 19 -3.622 11.366 3.164 1.00 0.00 N ATOM 250 CA GLY A 19 -4.980 10.926 2.902 1.00 0.00 C ATOM 251 C GLY A 19 -6.000 12.021 3.144 1.00 0.00 C ATOM 252 O GLY A 19 -5.950 12.711 4.162 1.00 0.00 O ATOM 0 H GLY A 19 -3.042 10.692 3.664 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.055 10.585 1.870 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.211 10.071 3.538 1.00 0.00 H new ATOM 256 N GLN A 20 -6.928 12.181 2.205 1.00 0.00 N ATOM 257 CA GLN A 20 -7.962 13.202 2.321 1.00 0.00 C ATOM 258 C GLN A 20 -8.970 12.836 3.406 1.00 0.00 C ATOM 259 O GLN A 20 -9.390 13.686 4.191 1.00 0.00 O ATOM 260 CB GLN A 20 -8.680 13.385 0.982 1.00 0.00 C ATOM 261 CG GLN A 20 -7.798 13.977 -0.105 1.00 0.00 C ATOM 262 CD GLN A 20 -7.816 15.493 -0.110 1.00 0.00 C ATOM 263 OE1 GLN A 20 -8.591 16.118 0.614 1.00 0.00 O ATOM 264 NE2 GLN A 20 -6.959 16.093 -0.927 1.00 0.00 N ATOM 0 H GLN A 20 -6.984 11.617 1.357 1.00 0.00 H new ATOM 0 HA GLN A 20 -7.481 14.140 2.599 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -9.057 12.419 0.646 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -9.545 14.031 1.128 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -6.774 13.630 0.034 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -8.130 13.610 -1.076 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -6.334 15.536 -1.510 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -6.925 17.111 -0.972 1.00 0.00 H new ATOM 273 N THR A 21 -9.354 11.564 3.444 1.00 0.00 N ATOM 274 CA THR A 21 -10.313 11.085 4.431 1.00 0.00 C ATOM 275 C THR A 21 -9.874 9.750 5.023 1.00 0.00 C ATOM 276 O THR A 21 -8.875 9.171 4.597 1.00 0.00 O ATOM 277 CB THR A 21 -11.718 10.924 3.819 1.00 0.00 C ATOM 278 OG1 THR A 21 -11.676 9.987 2.737 1.00 0.00 O ATOM 279 CG2 THR A 21 -12.246 12.260 3.319 1.00 0.00 C ATOM 0 H THR A 21 -9.015 10.847 2.802 1.00 0.00 H new ATOM 0 HA THR A 21 -10.352 11.835 5.221 1.00 0.00 H new ATOM 0 HB THR A 21 -12.388 10.553 4.594 1.00 0.00 H new ATOM 0 HG1 THR A 21 -12.573 9.889 2.354 1.00 0.00 H new ATOM 0 HG21 THR A 21 -13.239 12.122 2.891 1.00 0.00 H new ATOM 0 HG22 THR A 21 -12.304 12.963 4.150 1.00 0.00 H new ATOM 0 HG23 THR A 21 -11.574 12.654 2.557 1.00 0.00 H new ATOM 287 N ASP A 22 -10.626 9.267 6.005 1.00 0.00 N ATOM 288 CA ASP A 22 -10.315 7.999 6.654 1.00 0.00 C ATOM 289 C ASP A 22 -10.228 6.872 5.630 1.00 0.00 C ATOM 290 O ASP A 22 -9.358 6.006 5.718 1.00 0.00 O ATOM 291 CB ASP A 22 -11.373 7.668 7.708 1.00 0.00 C ATOM 292 CG ASP A 22 -11.767 8.877 8.533 1.00 0.00 C ATOM 293 OD1 ASP A 22 -10.892 9.728 8.793 1.00 0.00 O ATOM 294 OD2 ASP A 22 -12.951 8.972 8.919 1.00 0.00 O ATOM 0 H ASP A 22 -11.456 9.735 6.369 1.00 0.00 H new ATOM 0 HA ASP A 22 -9.346 8.097 7.143 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -12.258 7.264 7.216 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -10.992 6.889 8.369 1.00 0.00 H new ATOM 299 N ASP A 23 -11.136 6.889 4.661 1.00 0.00 N ATOM 300 CA ASP A 23 -11.163 5.868 3.620 1.00 0.00 C ATOM 301 C ASP A 23 -9.766 5.637 3.050 1.00 0.00 C ATOM 302 O ASP A 23 -9.366 4.499 2.807 1.00 0.00 O ATOM 303 CB ASP A 23 -12.122 6.275 2.501 1.00 0.00 C ATOM 304 CG ASP A 23 -13.543 6.461 2.996 1.00 0.00 C ATOM 305 OD1 ASP A 23 -13.829 7.519 3.594 1.00 0.00 O ATOM 306 OD2 ASP A 23 -14.369 5.547 2.786 1.00 0.00 O ATOM 0 H ASP A 23 -11.863 7.599 4.574 1.00 0.00 H new ATOM 0 HA ASP A 23 -11.513 4.938 4.067 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -11.774 7.203 2.048 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -12.109 5.514 1.720 1.00 0.00 H new ATOM 311 N GLU A 24 -9.031 6.724 2.840 1.00 0.00 N ATOM 312 CA GLU A 24 -7.680 6.638 2.297 1.00 0.00 C ATOM 313 C GLU A 24 -6.678 6.269 3.387 1.00 0.00 C ATOM 314 O GLU A 24 -7.052 6.039 4.538 1.00 0.00 O ATOM 315 CB GLU A 24 -7.281 7.967 1.651 1.00 0.00 C ATOM 316 CG GLU A 24 -7.944 8.213 0.306 1.00 0.00 C ATOM 317 CD GLU A 24 -7.130 7.673 -0.853 1.00 0.00 C ATOM 318 OE1 GLU A 24 -5.912 7.461 -0.674 1.00 0.00 O ATOM 319 OE2 GLU A 24 -7.709 7.464 -1.939 1.00 0.00 O ATOM 0 H GLU A 24 -9.347 7.673 3.037 1.00 0.00 H new ATOM 0 HA GLU A 24 -7.670 5.855 1.538 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -7.538 8.782 2.328 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -6.199 7.989 1.523 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -8.930 7.748 0.301 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -8.096 9.284 0.171 1.00 0.00 H new ATOM 326 N LEU A 25 -5.404 6.213 3.016 1.00 0.00 N ATOM 327 CA LEU A 25 -4.346 5.870 3.961 1.00 0.00 C ATOM 328 C LEU A 25 -3.291 6.970 4.019 1.00 0.00 C ATOM 329 O LEU A 25 -2.832 7.459 2.987 1.00 0.00 O ATOM 330 CB LEU A 25 -3.695 4.543 3.569 1.00 0.00 C ATOM 331 CG LEU A 25 -3.129 3.708 4.718 1.00 0.00 C ATOM 332 CD1 LEU A 25 -4.254 3.126 5.560 1.00 0.00 C ATOM 333 CD2 LEU A 25 -2.234 2.600 4.182 1.00 0.00 C ATOM 0 H LEU A 25 -5.078 6.401 2.068 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.794 5.769 4.949 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.433 3.942 3.039 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.889 4.751 2.866 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.527 4.359 5.352 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -3.832 2.535 6.373 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -4.855 3.936 5.974 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -4.883 2.490 4.937 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -1.840 2.016 5.014 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -2.813 1.951 3.525 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.407 3.038 3.623 1.00 0.00 H new ATOM 345 N SER A 26 -2.909 7.353 5.233 1.00 0.00 N ATOM 346 CA SER A 26 -1.909 8.397 5.426 1.00 0.00 C ATOM 347 C SER A 26 -0.668 7.839 6.116 1.00 0.00 C ATOM 348 O SER A 26 -0.727 7.398 7.264 1.00 0.00 O ATOM 349 CB SER A 26 -2.492 9.545 6.252 1.00 0.00 C ATOM 350 OG SER A 26 -3.710 10.008 5.694 1.00 0.00 O ATOM 0 H SER A 26 -3.277 6.956 6.098 1.00 0.00 H new ATOM 0 HA SER A 26 -1.620 8.775 4.445 1.00 0.00 H new ATOM 0 HB2 SER A 26 -2.661 9.211 7.276 1.00 0.00 H new ATOM 0 HB3 SER A 26 -1.775 10.365 6.298 1.00 0.00 H new ATOM 0 HG SER A 26 -4.063 10.740 6.241 1.00 0.00 H new ATOM 356 N PHE A 27 0.456 7.860 5.406 1.00 0.00 N ATOM 357 CA PHE A 27 1.712 7.355 5.948 1.00 0.00 C ATOM 358 C PHE A 27 2.853 8.331 5.674 1.00 0.00 C ATOM 359 O PHE A 27 2.843 9.078 4.696 1.00 0.00 O ATOM 360 CB PHE A 27 2.039 5.988 5.346 1.00 0.00 C ATOM 361 CG PHE A 27 1.510 5.805 3.952 1.00 0.00 C ATOM 362 CD1 PHE A 27 2.150 6.391 2.872 1.00 0.00 C ATOM 363 CD2 PHE A 27 0.373 5.046 3.722 1.00 0.00 C ATOM 364 CE1 PHE A 27 1.664 6.225 1.588 1.00 0.00 C ATOM 365 CE2 PHE A 27 -0.116 4.876 2.441 1.00 0.00 C ATOM 366 CZ PHE A 27 0.531 5.465 1.372 1.00 0.00 C ATOM 0 H PHE A 27 0.522 8.221 4.454 1.00 0.00 H new ATOM 0 HA PHE A 27 1.598 7.250 7.027 1.00 0.00 H new ATOM 0 HB2 PHE A 27 3.121 5.854 5.336 1.00 0.00 H new ATOM 0 HB3 PHE A 27 1.627 5.209 5.988 1.00 0.00 H new ATOM 0 HD1 PHE A 27 3.038 6.984 3.035 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -0.136 4.582 4.554 1.00 0.00 H new ATOM 0 HE1 PHE A 27 2.170 6.689 0.755 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -1.003 4.283 2.276 1.00 0.00 H new ATOM 0 HZ PHE A 27 0.152 5.332 0.370 1.00 0.00 H new ATOM 376 N PRO A 28 3.861 8.324 6.559 1.00 0.00 N ATOM 377 CA PRO A 28 5.029 9.202 6.435 1.00 0.00 C ATOM 378 C PRO A 28 5.924 8.813 5.263 1.00 0.00 C ATOM 379 O PRO A 28 5.539 8.007 4.417 1.00 0.00 O ATOM 380 CB PRO A 28 5.766 9.001 7.761 1.00 0.00 C ATOM 381 CG PRO A 28 5.354 7.645 8.222 1.00 0.00 C ATOM 382 CD PRO A 28 3.939 7.459 7.748 1.00 0.00 C ATOM 0 HA PRO A 28 4.743 10.236 6.243 1.00 0.00 H new ATOM 0 HB2 PRO A 28 6.846 9.062 7.627 1.00 0.00 H new ATOM 0 HB3 PRO A 28 5.491 9.766 8.487 1.00 0.00 H new ATOM 0 HG2 PRO A 28 6.008 6.877 7.809 1.00 0.00 H new ATOM 0 HG3 PRO A 28 5.416 7.566 9.307 1.00 0.00 H new ATOM 0 HD2 PRO A 28 3.731 6.418 7.502 1.00 0.00 H new ATOM 0 HD3 PRO A 28 3.218 7.756 8.509 1.00 0.00 H new ATOM 390 N GLU A 29 7.121 9.391 5.222 1.00 0.00 N ATOM 391 CA GLU A 29 8.070 9.104 4.152 1.00 0.00 C ATOM 392 C GLU A 29 8.911 7.875 4.487 1.00 0.00 C ATOM 393 O GLU A 29 9.786 7.925 5.350 1.00 0.00 O ATOM 394 CB GLU A 29 8.981 10.309 3.912 1.00 0.00 C ATOM 395 CG GLU A 29 9.908 10.143 2.720 1.00 0.00 C ATOM 396 CD GLU A 29 10.651 11.420 2.376 1.00 0.00 C ATOM 397 OE1 GLU A 29 10.025 12.499 2.418 1.00 0.00 O ATOM 398 OE2 GLU A 29 11.858 11.339 2.066 1.00 0.00 O ATOM 0 H GLU A 29 7.456 10.059 5.916 1.00 0.00 H new ATOM 0 HA GLU A 29 7.504 8.899 3.243 1.00 0.00 H new ATOM 0 HB2 GLU A 29 8.365 11.195 3.762 1.00 0.00 H new ATOM 0 HB3 GLU A 29 9.580 10.485 4.806 1.00 0.00 H new ATOM 0 HG2 GLU A 29 10.629 9.354 2.932 1.00 0.00 H new ATOM 0 HG3 GLU A 29 9.328 9.821 1.855 1.00 0.00 H new ATOM 405 N GLY A 30 8.638 6.772 3.797 1.00 0.00 N ATOM 406 CA GLY A 30 9.377 5.546 4.035 1.00 0.00 C ATOM 407 C GLY A 30 8.658 4.611 4.987 1.00 0.00 C ATOM 408 O GLY A 30 9.267 4.055 5.900 1.00 0.00 O ATOM 0 H GLY A 30 7.918 6.706 3.077 1.00 0.00 H new ATOM 0 HA2 GLY A 30 9.544 5.036 3.086 1.00 0.00 H new ATOM 0 HA3 GLY A 30 10.358 5.790 4.442 1.00 0.00 H new ATOM 412 N ALA A 31 7.357 4.439 4.775 1.00 0.00 N ATOM 413 CA ALA A 31 6.554 3.565 5.621 1.00 0.00 C ATOM 414 C ALA A 31 6.111 2.320 4.860 1.00 0.00 C ATOM 415 O ALA A 31 5.768 2.392 3.680 1.00 0.00 O ATOM 416 CB ALA A 31 5.345 4.316 6.158 1.00 0.00 C ATOM 0 H ALA A 31 6.837 4.894 4.024 1.00 0.00 H new ATOM 0 HA ALA A 31 7.171 3.245 6.460 1.00 0.00 H new ATOM 0 HB1 ALA A 31 4.754 3.651 6.788 1.00 0.00 H new ATOM 0 HB2 ALA A 31 5.679 5.171 6.746 1.00 0.00 H new ATOM 0 HB3 ALA A 31 4.734 4.665 5.325 1.00 0.00 H new ATOM 422 N ILE A 32 6.123 1.180 5.542 1.00 0.00 N ATOM 423 CA ILE A 32 5.722 -0.081 4.930 1.00 0.00 C ATOM 424 C ILE A 32 4.228 -0.328 5.109 1.00 0.00 C ATOM 425 O ILE A 32 3.658 -0.018 6.156 1.00 0.00 O ATOM 426 CB ILE A 32 6.502 -1.268 5.524 1.00 0.00 C ATOM 427 CG1 ILE A 32 8.007 -1.060 5.342 1.00 0.00 C ATOM 428 CG2 ILE A 32 6.060 -2.571 4.873 1.00 0.00 C ATOM 429 CD1 ILE A 32 8.431 -0.946 3.894 1.00 0.00 C ATOM 0 H ILE A 32 6.406 1.103 6.519 1.00 0.00 H new ATOM 0 HA ILE A 32 5.950 -0.003 3.867 1.00 0.00 H new ATOM 0 HB ILE A 32 6.288 -1.326 6.591 1.00 0.00 H new ATOM 0 HG12 ILE A 32 8.307 -0.156 5.872 1.00 0.00 H new ATOM 0 HG13 ILE A 32 8.539 -1.892 5.803 1.00 0.00 H new ATOM 0 HG21 ILE A 32 6.620 -3.401 5.303 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.995 -2.722 5.049 1.00 0.00 H new ATOM 0 HG23 ILE A 32 6.248 -2.524 3.800 1.00 0.00 H new ATOM 0 HD11 ILE A 32 9.510 -0.800 3.841 1.00 0.00 H new ATOM 0 HD12 ILE A 32 8.162 -1.859 3.363 1.00 0.00 H new ATOM 0 HD13 ILE A 32 7.927 -0.097 3.433 1.00 0.00 H new ATOM 441 N ILE A 33 3.599 -0.889 4.082 1.00 0.00 N ATOM 442 CA ILE A 33 2.172 -1.181 4.127 1.00 0.00 C ATOM 443 C ILE A 33 1.900 -2.647 3.805 1.00 0.00 C ATOM 444 O ILE A 33 2.493 -3.211 2.885 1.00 0.00 O ATOM 445 CB ILE A 33 1.385 -0.297 3.142 1.00 0.00 C ATOM 446 CG1 ILE A 33 1.664 1.183 3.417 1.00 0.00 C ATOM 447 CG2 ILE A 33 -0.105 -0.588 3.242 1.00 0.00 C ATOM 448 CD1 ILE A 33 1.280 2.093 2.271 1.00 0.00 C ATOM 0 H ILE A 33 4.056 -1.150 3.208 1.00 0.00 H new ATOM 0 HA ILE A 33 1.838 -0.966 5.142 1.00 0.00 H new ATOM 0 HB ILE A 33 1.713 -0.528 2.128 1.00 0.00 H new ATOM 0 HG12 ILE A 33 1.119 1.487 4.310 1.00 0.00 H new ATOM 0 HG13 ILE A 33 2.725 1.311 3.632 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -0.647 0.045 2.540 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -0.288 -1.636 3.003 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -0.449 -0.382 4.256 1.00 0.00 H new ATOM 0 HD11 ILE A 33 1.505 3.126 2.536 1.00 0.00 H new ATOM 0 HD12 ILE A 33 1.844 1.815 1.381 1.00 0.00 H new ATOM 0 HD13 ILE A 33 0.213 1.994 2.070 1.00 0.00 H new ATOM 460 N ARG A 34 0.999 -3.257 4.568 1.00 0.00 N ATOM 461 CA ARG A 34 0.648 -4.657 4.364 1.00 0.00 C ATOM 462 C ARG A 34 -0.592 -4.784 3.483 1.00 0.00 C ATOM 463 O ARG A 34 -1.719 -4.640 3.957 1.00 0.00 O ATOM 464 CB ARG A 34 0.403 -5.345 5.708 1.00 0.00 C ATOM 465 CG ARG A 34 -0.138 -6.759 5.579 1.00 0.00 C ATOM 466 CD ARG A 34 -0.417 -7.375 6.941 1.00 0.00 C ATOM 467 NE ARG A 34 -1.660 -6.875 7.524 1.00 0.00 N ATOM 468 CZ ARG A 34 -1.960 -6.977 8.814 1.00 0.00 C ATOM 469 NH1 ARG A 34 -1.111 -7.557 9.651 1.00 0.00 N ATOM 470 NH2 ARG A 34 -3.111 -6.498 9.268 1.00 0.00 N ATOM 0 H ARG A 34 0.499 -2.804 5.333 1.00 0.00 H new ATOM 0 HA ARG A 34 1.483 -5.145 3.860 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.338 -5.372 6.268 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -0.300 -4.748 6.289 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -1.055 -6.747 4.989 1.00 0.00 H new ATOM 0 HG3 ARG A 34 0.580 -7.377 5.039 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -0.473 -8.459 6.844 1.00 0.00 H new ATOM 0 HD3 ARG A 34 0.412 -7.157 7.614 1.00 0.00 H new ATOM 0 HE ARG A 34 -2.334 -6.423 6.907 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -0.225 -7.926 9.305 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -1.343 -7.634 10.641 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -3.766 -6.051 8.626 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -3.341 -6.577 10.259 1.00 0.00 H new ATOM 484 N ILE A 35 -0.375 -5.053 2.200 1.00 0.00 N ATOM 485 CA ILE A 35 -1.474 -5.199 1.254 1.00 0.00 C ATOM 486 C ILE A 35 -2.580 -6.078 1.828 1.00 0.00 C ATOM 487 O ILE A 35 -2.399 -7.282 2.011 1.00 0.00 O ATOM 488 CB ILE A 35 -0.993 -5.803 -0.078 1.00 0.00 C ATOM 489 CG1 ILE A 35 -0.025 -4.847 -0.778 1.00 0.00 C ATOM 490 CG2 ILE A 35 -2.180 -6.115 -0.978 1.00 0.00 C ATOM 491 CD1 ILE A 35 -0.605 -3.472 -1.022 1.00 0.00 C ATOM 0 H ILE A 35 0.552 -5.174 1.792 1.00 0.00 H new ATOM 0 HA ILE A 35 -1.867 -4.199 1.069 1.00 0.00 H new ATOM 0 HB ILE A 35 -0.466 -6.734 0.133 1.00 0.00 H new ATOM 0 HG12 ILE A 35 0.877 -4.750 -0.174 1.00 0.00 H new ATOM 0 HG13 ILE A 35 0.275 -5.281 -1.732 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -1.823 -6.541 -1.916 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -2.836 -6.830 -0.481 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -2.732 -5.198 -1.183 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.136 -2.848 -1.521 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -1.491 -3.557 -1.651 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -0.879 -3.018 -0.069 1.00 0.00 H new ATOM 503 N LEU A 36 -3.727 -5.468 2.109 1.00 0.00 N ATOM 504 CA LEU A 36 -4.865 -6.195 2.660 1.00 0.00 C ATOM 505 C LEU A 36 -5.768 -6.717 1.548 1.00 0.00 C ATOM 506 O LEU A 36 -6.127 -7.894 1.528 1.00 0.00 O ATOM 507 CB LEU A 36 -5.664 -5.292 3.601 1.00 0.00 C ATOM 508 CG LEU A 36 -5.011 -4.979 4.948 1.00 0.00 C ATOM 509 CD1 LEU A 36 -5.869 -4.010 5.745 1.00 0.00 C ATOM 510 CD2 LEU A 36 -4.776 -6.259 5.736 1.00 0.00 C ATOM 0 H LEU A 36 -3.893 -4.472 1.964 1.00 0.00 H new ATOM 0 HA LEU A 36 -4.483 -7.047 3.222 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -5.861 -4.351 3.088 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -6.630 -5.761 3.789 1.00 0.00 H new ATOM 0 HG LEU A 36 -4.046 -4.508 4.762 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -5.388 -3.799 6.700 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -5.986 -3.082 5.185 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -6.849 -4.453 5.922 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -4.311 -6.018 6.692 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -5.729 -6.758 5.912 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -4.120 -6.920 5.170 1.00 0.00 H new ATOM 522 N ASN A 37 -6.131 -5.834 0.624 1.00 0.00 N ATOM 523 CA ASN A 37 -6.991 -6.207 -0.493 1.00 0.00 C ATOM 524 C ASN A 37 -6.652 -5.390 -1.737 1.00 0.00 C ATOM 525 O ASN A 37 -6.310 -4.211 -1.646 1.00 0.00 O ATOM 526 CB ASN A 37 -8.461 -6.003 -0.122 1.00 0.00 C ATOM 527 CG ASN A 37 -9.379 -6.975 -0.838 1.00 0.00 C ATOM 528 OD1 ASN A 37 -9.105 -7.389 -1.964 1.00 0.00 O ATOM 529 ND2 ASN A 37 -10.475 -7.344 -0.185 1.00 0.00 N ATOM 0 H ASN A 37 -5.843 -4.855 0.626 1.00 0.00 H new ATOM 0 HA ASN A 37 -6.821 -7.261 -0.714 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -8.581 -6.121 0.955 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -8.756 -4.982 -0.366 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -11.130 -7.996 -0.616 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -10.662 -6.975 0.747 1.00 0.00 H new ATOM 647 N PHE A 46 -6.072 1.598 -7.321 1.00 0.00 N ATOM 648 CA PHE A 46 -5.900 1.800 -5.887 1.00 0.00 C ATOM 649 C PHE A 46 -6.004 0.477 -5.134 1.00 0.00 C ATOM 650 O PHE A 46 -6.754 -0.416 -5.529 1.00 0.00 O ATOM 651 CB PHE A 46 -6.946 2.784 -5.360 1.00 0.00 C ATOM 652 CG PHE A 46 -6.826 4.160 -5.950 1.00 0.00 C ATOM 653 CD1 PHE A 46 -6.939 4.354 -7.317 1.00 0.00 C ATOM 654 CD2 PHE A 46 -6.602 5.260 -5.138 1.00 0.00 C ATOM 655 CE1 PHE A 46 -6.829 5.619 -7.863 1.00 0.00 C ATOM 656 CE2 PHE A 46 -6.490 6.527 -5.678 1.00 0.00 C ATOM 657 CZ PHE A 46 -6.605 6.707 -7.042 1.00 0.00 C ATOM 0 HA PHE A 46 -4.906 2.214 -5.721 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -7.941 2.392 -5.572 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -6.855 2.853 -4.276 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -7.115 3.507 -7.964 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -6.514 5.126 -4.070 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -6.918 5.757 -8.930 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -6.313 7.375 -5.034 1.00 0.00 H new ATOM 0 HZ PHE A 46 -6.520 7.697 -7.466 1.00 0.00 H new ATOM 667 N TRP A 47 -5.248 0.360 -4.049 1.00 0.00 N ATOM 668 CA TRP A 47 -5.255 -0.854 -3.241 1.00 0.00 C ATOM 669 C TRP A 47 -5.571 -0.536 -1.783 1.00 0.00 C ATOM 670 O TRP A 47 -5.534 0.622 -1.370 1.00 0.00 O ATOM 671 CB TRP A 47 -3.904 -1.565 -3.339 1.00 0.00 C ATOM 672 CG TRP A 47 -3.558 -1.991 -4.734 1.00 0.00 C ATOM 673 CD1 TRP A 47 -4.431 -2.300 -5.737 1.00 0.00 C ATOM 674 CD2 TRP A 47 -2.244 -2.158 -5.277 1.00 0.00 C ATOM 675 NE1 TRP A 47 -3.739 -2.648 -6.872 1.00 0.00 N ATOM 676 CE2 TRP A 47 -2.396 -2.568 -6.616 1.00 0.00 C ATOM 677 CE3 TRP A 47 -0.954 -1.999 -4.764 1.00 0.00 C ATOM 678 CZ2 TRP A 47 -1.306 -2.822 -7.445 1.00 0.00 C ATOM 679 CZ3 TRP A 47 0.127 -2.251 -5.588 1.00 0.00 C ATOM 680 CH2 TRP A 47 -0.055 -2.658 -6.917 1.00 0.00 C ATOM 0 H TRP A 47 -4.623 1.090 -3.708 1.00 0.00 H new ATOM 0 HA TRP A 47 -6.033 -1.513 -3.627 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -3.124 -0.902 -2.965 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -3.915 -2.441 -2.691 1.00 0.00 H new ATOM 0 HD1 TRP A 47 -5.507 -2.275 -5.651 1.00 0.00 H new ATOM 0 HE1 TRP A 47 -4.158 -2.922 -7.761 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -0.804 -1.685 -3.742 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -1.444 -3.137 -8.469 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 1.128 -2.132 -5.201 1.00 0.00 H new ATOM 0 HH2 TRP A 47 0.810 -2.846 -7.536 1.00 0.00 H new ATOM 691 N GLU A 48 -5.881 -1.572 -1.010 1.00 0.00 N ATOM 692 CA GLU A 48 -6.204 -1.401 0.402 1.00 0.00 C ATOM 693 C GLU A 48 -5.182 -2.112 1.284 1.00 0.00 C ATOM 694 O GLU A 48 -4.940 -3.309 1.131 1.00 0.00 O ATOM 695 CB GLU A 48 -7.607 -1.935 0.696 1.00 0.00 C ATOM 696 CG GLU A 48 -8.048 -1.728 2.135 1.00 0.00 C ATOM 697 CD GLU A 48 -9.270 -2.551 2.494 1.00 0.00 C ATOM 698 OE1 GLU A 48 -9.211 -3.791 2.354 1.00 0.00 O ATOM 699 OE2 GLU A 48 -10.284 -1.956 2.916 1.00 0.00 O ATOM 0 H GLU A 48 -5.915 -2.538 -1.337 1.00 0.00 H new ATOM 0 HA GLU A 48 -6.174 -0.335 0.628 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -8.320 -1.445 0.032 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -7.637 -3.000 0.465 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -7.228 -1.991 2.804 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -8.265 -0.672 2.296 1.00 0.00 H new ATOM 706 N GLY A 49 -4.584 -1.366 2.208 1.00 0.00 N ATOM 707 CA GLY A 49 -3.595 -1.941 3.100 1.00 0.00 C ATOM 708 C GLY A 49 -3.670 -1.363 4.499 1.00 0.00 C ATOM 709 O GLY A 49 -4.283 -0.317 4.713 1.00 0.00 O ATOM 0 H GLY A 49 -4.767 -0.373 2.354 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -3.738 -3.021 3.148 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -2.599 -1.769 2.692 1.00 0.00 H new ATOM 713 N GLU A 50 -3.047 -2.045 5.455 1.00 0.00 N ATOM 714 CA GLU A 50 -3.049 -1.593 6.841 1.00 0.00 C ATOM 715 C GLU A 50 -1.684 -1.034 7.233 1.00 0.00 C ATOM 716 O GLU A 50 -0.654 -1.451 6.702 1.00 0.00 O ATOM 717 CB GLU A 50 -3.429 -2.744 7.776 1.00 0.00 C ATOM 718 CG GLU A 50 -3.663 -2.309 9.213 1.00 0.00 C ATOM 719 CD GLU A 50 -4.156 -3.441 10.092 1.00 0.00 C ATOM 720 OE1 GLU A 50 -5.284 -3.924 9.862 1.00 0.00 O ATOM 721 OE2 GLU A 50 -3.412 -3.845 11.011 1.00 0.00 O ATOM 0 H GLU A 50 -2.535 -2.912 5.295 1.00 0.00 H new ATOM 0 HA GLU A 50 -3.789 -0.798 6.936 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -4.332 -3.224 7.399 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -2.638 -3.493 7.756 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -2.735 -1.912 9.624 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -4.391 -1.498 9.229 1.00 0.00 H new ATOM 793 N ILE A 55 -6.279 1.290 8.330 1.00 0.00 N ATOM 794 CA ILE A 55 -6.695 0.730 7.050 1.00 0.00 C ATOM 795 C ILE A 55 -7.252 1.812 6.132 1.00 0.00 C ATOM 796 O ILE A 55 -7.970 2.708 6.575 1.00 0.00 O ATOM 797 CB ILE A 55 -7.758 -0.369 7.234 1.00 0.00 C ATOM 798 CG1 ILE A 55 -7.222 -1.482 8.137 1.00 0.00 C ATOM 799 CG2 ILE A 55 -8.178 -0.931 5.885 1.00 0.00 C ATOM 800 CD1 ILE A 55 -8.274 -2.489 8.544 1.00 0.00 C ATOM 0 HA ILE A 55 -5.807 0.292 6.594 1.00 0.00 H new ATOM 0 HB ILE A 55 -8.634 0.070 7.711 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -6.415 -2.001 7.620 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -6.792 -1.036 9.034 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -8.930 -1.707 6.032 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -8.596 -0.132 5.272 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -7.310 -1.358 5.382 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -7.823 -3.248 9.183 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -9.071 -1.983 9.089 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -8.688 -2.963 7.654 1.00 0.00 H new ATOM 812 N GLY A 56 -6.917 1.721 4.848 1.00 0.00 N ATOM 813 CA GLY A 56 -7.394 2.698 3.886 1.00 0.00 C ATOM 814 C GLY A 56 -6.987 2.360 2.466 1.00 0.00 C ATOM 815 O GLY A 56 -6.319 1.354 2.227 1.00 0.00 O ATOM 0 H GLY A 56 -6.324 0.989 4.457 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -8.481 2.760 3.944 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -7.004 3.682 4.148 1.00 0.00 H new ATOM 819 N VAL A 57 -7.391 3.202 1.520 1.00 0.00 N ATOM 820 CA VAL A 57 -7.065 2.987 0.115 1.00 0.00 C ATOM 821 C VAL A 57 -6.031 3.997 -0.369 1.00 0.00 C ATOM 822 O VAL A 57 -6.060 5.166 0.017 1.00 0.00 O ATOM 823 CB VAL A 57 -8.318 3.085 -0.774 1.00 0.00 C ATOM 824 CG1 VAL A 57 -9.326 2.009 -0.398 1.00 0.00 C ATOM 825 CG2 VAL A 57 -8.940 4.470 -0.667 1.00 0.00 C ATOM 0 H VAL A 57 -7.945 4.039 1.701 1.00 0.00 H new ATOM 0 HA VAL A 57 -6.652 1.981 0.036 1.00 0.00 H new ATOM 0 HB VAL A 57 -8.020 2.924 -1.810 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -10.205 2.094 -1.037 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -8.875 1.026 -0.531 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -9.621 2.135 0.644 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -9.825 4.522 -1.302 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -9.224 4.662 0.368 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -8.217 5.219 -0.990 1.00 0.00 H new ATOM 835 N PHE A 58 -5.117 3.540 -1.219 1.00 0.00 N ATOM 836 CA PHE A 58 -4.072 4.403 -1.757 1.00 0.00 C ATOM 837 C PHE A 58 -3.990 4.276 -3.275 1.00 0.00 C ATOM 838 O PHE A 58 -4.399 3.275 -3.863 1.00 0.00 O ATOM 839 CB PHE A 58 -2.720 4.055 -1.131 1.00 0.00 C ATOM 840 CG PHE A 58 -2.471 2.578 -1.026 1.00 0.00 C ATOM 841 CD1 PHE A 58 -3.263 1.784 -0.213 1.00 0.00 C ATOM 842 CD2 PHE A 58 -1.444 1.983 -1.742 1.00 0.00 C ATOM 843 CE1 PHE A 58 -3.035 0.424 -0.115 1.00 0.00 C ATOM 844 CE2 PHE A 58 -1.212 0.624 -1.648 1.00 0.00 C ATOM 845 CZ PHE A 58 -2.009 -0.157 -0.834 1.00 0.00 C ATOM 0 H PHE A 58 -5.079 2.576 -1.550 1.00 0.00 H new ATOM 0 HA PHE A 58 -4.324 5.434 -1.509 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -1.926 4.508 -1.725 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -2.665 4.496 -0.136 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -4.068 2.232 0.351 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -0.818 2.588 -2.381 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -3.659 -0.184 0.524 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -0.408 0.173 -2.211 1.00 0.00 H new ATOM 0 HZ PHE A 58 -1.830 -1.220 -0.760 1.00 0.00 H new ATOM 855 N PRO A 59 -3.449 5.316 -3.927 1.00 0.00 N ATOM 856 CA PRO A 59 -3.300 5.346 -5.385 1.00 0.00 C ATOM 857 C PRO A 59 -2.246 4.362 -5.880 1.00 0.00 C ATOM 858 O PRO A 59 -2.049 4.203 -7.085 1.00 0.00 O ATOM 859 CB PRO A 59 -2.862 6.785 -5.667 1.00 0.00 C ATOM 860 CG PRO A 59 -2.210 7.237 -4.406 1.00 0.00 C ATOM 861 CD PRO A 59 -2.940 6.543 -3.290 1.00 0.00 C ATOM 0 HA PRO A 59 -4.219 5.058 -5.895 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -2.171 6.831 -6.508 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -3.714 7.416 -5.920 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -1.151 6.978 -4.400 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -2.274 8.320 -4.300 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -2.277 6.317 -2.455 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -3.750 7.157 -2.896 1.00 0.00 H new ATOM 869 N SER A 60 -1.573 3.702 -4.943 1.00 0.00 N ATOM 870 CA SER A 60 -0.536 2.735 -5.285 1.00 0.00 C ATOM 871 C SER A 60 0.471 3.339 -6.259 1.00 0.00 C ATOM 872 O SER A 60 1.119 2.624 -7.023 1.00 0.00 O ATOM 873 CB SER A 60 -1.162 1.479 -5.895 1.00 0.00 C ATOM 874 OG SER A 60 -0.174 0.506 -6.185 1.00 0.00 O ATOM 0 H SER A 60 -1.727 3.819 -3.942 1.00 0.00 H new ATOM 0 HA SER A 60 -0.011 2.463 -4.369 1.00 0.00 H new ATOM 0 HB2 SER A 60 -1.895 1.062 -5.205 1.00 0.00 H new ATOM 0 HB3 SER A 60 -1.697 1.742 -6.808 1.00 0.00 H new ATOM 0 HG SER A 60 -0.160 -0.168 -5.474 1.00 0.00 H new ATOM 880 N VAL A 61 0.597 4.662 -6.225 1.00 0.00 N ATOM 881 CA VAL A 61 1.525 5.364 -7.103 1.00 0.00 C ATOM 882 C VAL A 61 2.690 5.950 -6.314 1.00 0.00 C ATOM 883 O VAL A 61 3.818 6.015 -6.806 1.00 0.00 O ATOM 884 CB VAL A 61 0.821 6.496 -7.874 1.00 0.00 C ATOM 885 CG1 VAL A 61 -0.385 5.958 -8.629 1.00 0.00 C ATOM 886 CG2 VAL A 61 0.412 7.613 -6.926 1.00 0.00 C ATOM 0 H VAL A 61 0.068 5.269 -5.599 1.00 0.00 H new ATOM 0 HA VAL A 61 1.904 4.631 -7.815 1.00 0.00 H new ATOM 0 HB VAL A 61 1.521 6.907 -8.601 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -0.870 6.772 -9.168 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -0.060 5.196 -9.338 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -1.090 5.520 -7.923 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -0.084 8.404 -7.488 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -0.271 7.220 -6.173 1.00 0.00 H new ATOM 0 HG23 VAL A 61 1.298 8.017 -6.436 1.00 0.00 H new ATOM 896 N LEU A 62 2.412 6.376 -5.087 1.00 0.00 N ATOM 897 CA LEU A 62 3.438 6.958 -4.227 1.00 0.00 C ATOM 898 C LEU A 62 4.254 5.868 -3.540 1.00 0.00 C ATOM 899 O LEU A 62 5.250 6.150 -2.875 1.00 0.00 O ATOM 900 CB LEU A 62 2.796 7.869 -3.179 1.00 0.00 C ATOM 901 CG LEU A 62 1.928 9.006 -3.719 1.00 0.00 C ATOM 902 CD1 LEU A 62 1.146 9.662 -2.592 1.00 0.00 C ATOM 903 CD2 LEU A 62 2.786 10.033 -4.444 1.00 0.00 C ATOM 0 H LEU A 62 1.485 6.330 -4.665 1.00 0.00 H new ATOM 0 HA LEU A 62 4.109 7.549 -4.851 1.00 0.00 H new ATOM 0 HB2 LEU A 62 2.185 7.254 -2.518 1.00 0.00 H new ATOM 0 HB3 LEU A 62 3.589 8.302 -2.569 1.00 0.00 H new ATOM 0 HG LEU A 62 1.217 8.588 -4.431 1.00 0.00 H new ATOM 0 HD11 LEU A 62 0.534 10.469 -2.995 1.00 0.00 H new ATOM 0 HD12 LEU A 62 0.503 8.922 -2.116 1.00 0.00 H new ATOM 0 HD13 LEU A 62 1.840 10.067 -1.855 1.00 0.00 H new ATOM 0 HD21 LEU A 62 2.152 10.835 -4.822 1.00 0.00 H new ATOM 0 HD22 LEU A 62 3.521 10.446 -3.753 1.00 0.00 H new ATOM 0 HD23 LEU A 62 3.301 9.554 -5.277 1.00 0.00 H new ATOM 915 N VAL A 63 3.825 4.621 -3.706 1.00 0.00 N ATOM 916 CA VAL A 63 4.518 3.487 -3.105 1.00 0.00 C ATOM 917 C VAL A 63 5.219 2.646 -4.165 1.00 0.00 C ATOM 918 O VAL A 63 4.837 2.660 -5.335 1.00 0.00 O ATOM 919 CB VAL A 63 3.546 2.591 -2.314 1.00 0.00 C ATOM 920 CG1 VAL A 63 2.745 3.418 -1.320 1.00 0.00 C ATOM 921 CG2 VAL A 63 2.622 1.841 -3.262 1.00 0.00 C ATOM 0 H VAL A 63 3.001 4.370 -4.252 1.00 0.00 H new ATOM 0 HA VAL A 63 5.261 3.897 -2.421 1.00 0.00 H new ATOM 0 HB VAL A 63 4.128 1.859 -1.755 1.00 0.00 H new ATOM 0 HG11 VAL A 63 2.064 2.768 -0.771 1.00 0.00 H new ATOM 0 HG12 VAL A 63 3.425 3.905 -0.621 1.00 0.00 H new ATOM 0 HG13 VAL A 63 2.171 4.175 -1.855 1.00 0.00 H new ATOM 0 HG21 VAL A 63 1.942 1.213 -2.686 1.00 0.00 H new ATOM 0 HG22 VAL A 63 2.046 2.556 -3.850 1.00 0.00 H new ATOM 0 HG23 VAL A 63 3.215 1.216 -3.930 1.00 0.00 H new ATOM 931 N GLU A 64 6.247 1.914 -3.747 1.00 0.00 N ATOM 932 CA GLU A 64 7.002 1.066 -4.662 1.00 0.00 C ATOM 933 C GLU A 64 6.982 -0.388 -4.198 1.00 0.00 C ATOM 934 O GLU A 64 7.053 -0.669 -3.002 1.00 0.00 O ATOM 935 CB GLU A 64 8.447 1.558 -4.774 1.00 0.00 C ATOM 936 CG GLU A 64 9.317 1.162 -3.593 1.00 0.00 C ATOM 937 CD GLU A 64 10.792 1.401 -3.850 1.00 0.00 C ATOM 938 OE1 GLU A 64 11.344 0.771 -4.775 1.00 0.00 O ATOM 939 OE2 GLU A 64 11.395 2.220 -3.124 1.00 0.00 O ATOM 0 H GLU A 64 6.576 1.891 -2.782 1.00 0.00 H new ATOM 0 HA GLU A 64 6.530 1.123 -5.643 1.00 0.00 H new ATOM 0 HB2 GLU A 64 8.887 1.161 -5.689 1.00 0.00 H new ATOM 0 HB3 GLU A 64 8.446 2.644 -4.866 1.00 0.00 H new ATOM 0 HG2 GLU A 64 9.009 1.727 -2.714 1.00 0.00 H new ATOM 0 HG3 GLU A 64 9.158 0.108 -3.366 1.00 0.00 H new ATOM 946 N GLU A 65 6.886 -1.307 -5.154 1.00 0.00 N ATOM 947 CA GLU A 65 6.855 -2.731 -4.843 1.00 0.00 C ATOM 948 C GLU A 65 8.180 -3.184 -4.236 1.00 0.00 C ATOM 949 O GLU A 65 9.241 -3.019 -4.840 1.00 0.00 O ATOM 950 CB GLU A 65 6.555 -3.544 -6.104 1.00 0.00 C ATOM 951 CG GLU A 65 5.123 -3.405 -6.592 1.00 0.00 C ATOM 952 CD GLU A 65 4.992 -3.624 -8.087 1.00 0.00 C ATOM 953 OE1 GLU A 65 5.890 -3.181 -8.833 1.00 0.00 O ATOM 954 OE2 GLU A 65 3.990 -4.238 -8.510 1.00 0.00 O ATOM 0 H GLU A 65 6.828 -1.091 -6.149 1.00 0.00 H new ATOM 0 HA GLU A 65 6.064 -2.901 -4.113 1.00 0.00 H new ATOM 0 HB2 GLU A 65 7.233 -3.230 -6.898 1.00 0.00 H new ATOM 0 HB3 GLU A 65 6.762 -4.596 -5.906 1.00 0.00 H new ATOM 0 HG2 GLU A 65 4.493 -4.123 -6.067 1.00 0.00 H new ATOM 0 HG3 GLU A 65 4.752 -2.411 -6.340 1.00 0.00 H new ATOM 961 N LEU A 66 8.111 -3.755 -3.039 1.00 0.00 N ATOM 962 CA LEU A 66 9.304 -4.231 -2.348 1.00 0.00 C ATOM 963 C LEU A 66 9.819 -5.521 -2.978 1.00 0.00 C ATOM 964 O LEU A 66 9.491 -6.619 -2.526 1.00 0.00 O ATOM 965 CB LEU A 66 9.002 -4.459 -0.866 1.00 0.00 C ATOM 966 CG LEU A 66 8.999 -3.211 0.018 1.00 0.00 C ATOM 967 CD1 LEU A 66 8.078 -3.405 1.212 1.00 0.00 C ATOM 968 CD2 LEU A 66 10.411 -2.880 0.479 1.00 0.00 C ATOM 0 H LEU A 66 7.241 -3.900 -2.526 1.00 0.00 H new ATOM 0 HA LEU A 66 10.077 -3.468 -2.442 1.00 0.00 H new ATOM 0 HB2 LEU A 66 8.027 -4.940 -0.784 1.00 0.00 H new ATOM 0 HB3 LEU A 66 9.737 -5.159 -0.469 1.00 0.00 H new ATOM 0 HG LEU A 66 8.625 -2.373 -0.571 1.00 0.00 H new ATOM 0 HD11 LEU A 66 8.089 -2.507 1.830 1.00 0.00 H new ATOM 0 HD12 LEU A 66 7.063 -3.592 0.862 1.00 0.00 H new ATOM 0 HD13 LEU A 66 8.421 -4.255 1.802 1.00 0.00 H new ATOM 0 HD21 LEU A 66 10.389 -1.989 1.107 1.00 0.00 H new ATOM 0 HD22 LEU A 66 10.813 -3.717 1.050 1.00 0.00 H new ATOM 0 HD23 LEU A 66 11.044 -2.696 -0.389 1.00 0.00 H new