USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 314 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 4 THR OG1 : rot -16:sc= 0.704 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.00259 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= 0.965 K(o=0.97,f=-0.2) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 156:sc=-0.00608 (180deg=-0.463) USER MOD Single : A 33 ASN : amide:sc= -1.11 K(o=-1.1,f=-7!) USER MOD Single : A 34 LYS NZ :NH3+ 160:sc= -0.157 (180deg=-0.628) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 THR OG1 : rot 180:sc= -1.02 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 ASN : amide:sc= -1.35 X(o=-1.4,f=-0.93) USER MOD Single : A 41 ASN : amide:sc= -3.03 K(o=-3,f=-1.4) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 THR OG1 : rot -27:sc= 0.307 USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 ASN : amide:sc= -0.212 K(o=-0.21,f=-1.5!) USER MOD Single : A 50 ASN : amide:sc= -1.66! C(o=-1.7!,f=-1.3!) USER MOD ----------------------------------------------------------------- ATOM 54 N THR A 4 4.813 -3.138 -7.708 1.00 74.41 N ATOM 55 CA THR A 4 4.172 -3.313 -9.005 1.00 72.33 C ATOM 56 C THR A 4 4.160 -4.780 -9.420 1.00 25.23 C ATOM 57 O THR A 4 5.204 -5.430 -9.469 1.00 42.51 O ATOM 58 CB THR A 4 4.879 -2.489 -10.097 1.00 43.32 C ATOM 59 OG1 THR A 4 6.211 -2.166 -9.681 1.00 51.44 O ATOM 60 CG2 THR A 4 4.111 -1.210 -10.393 1.00 15.32 C ATOM 0 HA THR A 4 3.146 -2.960 -8.900 1.00 72.33 H new ATOM 0 HB THR A 4 4.918 -3.089 -11.006 1.00 43.32 H new ATOM 0 HG1 THR A 4 6.294 -2.304 -8.714 1.00 51.44 H new ATOM 0 HG21 THR A 4 4.630 -0.645 -11.167 1.00 15.32 H new ATOM 0 HG22 THR A 4 3.107 -1.460 -10.737 1.00 15.32 H new ATOM 0 HG23 THR A 4 4.045 -0.607 -9.487 1.00 15.32 H new ATOM 68 N GLY A 5 2.972 -5.297 -9.718 1.00 22.33 N ATOM 69 CA GLY A 5 2.848 -6.685 -10.125 1.00 11.32 C ATOM 70 C GLY A 5 1.740 -6.895 -11.138 1.00 42.51 C ATOM 71 O GLY A 5 0.867 -6.042 -11.301 1.00 1.13 O ATOM 0 H GLY A 5 2.093 -4.780 -9.685 1.00 22.33 H new ATOM 0 HA2 GLY A 5 3.794 -7.022 -10.550 1.00 11.32 H new ATOM 0 HA3 GLY A 5 2.656 -7.302 -9.247 1.00 11.32 H new ATOM 75 N LYS A 6 1.775 -8.032 -11.823 1.00 63.34 N ATOM 76 CA LYS A 6 0.767 -8.353 -12.827 1.00 45.22 C ATOM 77 C LYS A 6 0.462 -9.847 -12.833 1.00 75.22 C ATOM 78 O LYS A 6 1.371 -10.677 -12.860 1.00 74.32 O ATOM 79 CB LYS A 6 1.242 -7.913 -14.214 1.00 54.02 C ATOM 80 CG LYS A 6 2.744 -7.710 -14.307 1.00 51.33 C ATOM 81 CD LYS A 6 3.172 -7.357 -15.722 1.00 23.30 C ATOM 82 CE LYS A 6 3.517 -5.881 -15.849 1.00 22.44 C ATOM 83 NZ LYS A 6 3.936 -5.526 -17.233 1.00 23.52 N ATOM 0 H LYS A 6 2.491 -8.748 -11.701 1.00 63.34 H new ATOM 0 HA LYS A 6 -0.147 -7.815 -12.574 1.00 45.22 H new ATOM 0 HB2 LYS A 6 0.939 -8.661 -14.947 1.00 54.02 H new ATOM 0 HB3 LYS A 6 0.741 -6.983 -14.482 1.00 54.02 H new ATOM 0 HG2 LYS A 6 3.048 -6.916 -13.625 1.00 51.33 H new ATOM 0 HG3 LYS A 6 3.255 -8.618 -13.987 1.00 51.33 H new ATOM 0 HD2 LYS A 6 4.036 -7.959 -16.003 1.00 23.30 H new ATOM 0 HD3 LYS A 6 2.371 -7.606 -16.418 1.00 23.30 H new ATOM 0 HE2 LYS A 6 2.652 -5.280 -15.566 1.00 22.44 H new ATOM 0 HE3 LYS A 6 4.318 -5.634 -15.152 1.00 22.44 H new ATOM 0 HZ1 LYS A 6 4.162 -4.512 -17.278 1.00 23.52 H new ATOM 0 HZ2 LYS A 6 4.776 -6.080 -17.494 1.00 23.52 H new ATOM 0 HZ3 LYS A 6 3.162 -5.737 -17.895 1.00 23.52 H new ATOM 97 N CYS A 7 -0.824 -10.183 -12.809 1.00 62.42 N ATOM 98 CA CYS A 7 -1.250 -11.577 -12.813 1.00 33.51 C ATOM 99 C CYS A 7 -2.129 -11.874 -14.024 1.00 73.25 C ATOM 100 O CYS A 7 -2.948 -11.048 -14.429 1.00 72.35 O ATOM 101 CB CYS A 7 -2.010 -11.904 -11.526 1.00 12.44 C ATOM 102 SG CYS A 7 -3.675 -12.592 -11.799 1.00 4.22 S ATOM 0 H CYS A 7 -1.589 -9.508 -12.787 1.00 62.42 H new ATOM 0 HA CYS A 7 -0.359 -12.202 -12.870 1.00 33.51 H new ATOM 0 HB2 CYS A 7 -1.426 -12.616 -10.943 1.00 12.44 H new ATOM 0 HB3 CYS A 7 -2.097 -10.997 -10.928 1.00 12.44 H new ATOM 107 N THR A 8 -1.954 -13.060 -14.600 1.00 1.12 N ATOM 108 CA THR A 8 -2.729 -13.466 -15.765 1.00 73.10 C ATOM 109 C THR A 8 -3.841 -14.434 -15.376 1.00 2.04 C ATOM 110 O THR A 8 -3.582 -15.506 -14.829 1.00 65.30 O ATOM 111 CB THR A 8 -1.836 -14.130 -16.831 1.00 14.54 C ATOM 112 OG1 THR A 8 -2.637 -14.583 -17.928 1.00 13.14 O ATOM 113 CG2 THR A 8 -1.068 -15.301 -16.239 1.00 64.40 C ATOM 0 H THR A 8 -1.282 -13.756 -14.278 1.00 1.12 H new ATOM 0 HA THR A 8 -3.169 -12.560 -16.183 1.00 73.10 H new ATOM 0 HB THR A 8 -1.120 -13.389 -17.187 1.00 14.54 H new ATOM 0 HG1 THR A 8 -2.062 -15.002 -18.602 1.00 13.14 H new ATOM 0 HG21 THR A 8 -0.445 -15.754 -17.010 1.00 64.40 H new ATOM 0 HG22 THR A 8 -0.437 -14.947 -15.423 1.00 64.40 H new ATOM 0 HG23 THR A 8 -1.771 -16.042 -15.859 1.00 64.40 H new ATOM 121 N LYS A 9 -5.080 -14.050 -15.661 1.00 13.32 N ATOM 122 CA LYS A 9 -6.233 -14.884 -15.342 1.00 61.15 C ATOM 123 C LYS A 9 -6.109 -16.256 -15.998 1.00 12.21 C ATOM 124 O LYS A 9 -6.753 -17.216 -15.576 1.00 21.33 O ATOM 125 CB LYS A 9 -7.524 -14.203 -15.801 1.00 51.51 C ATOM 126 CG LYS A 9 -8.347 -13.628 -14.661 1.00 5.41 C ATOM 127 CD LYS A 9 -9.834 -13.846 -14.881 1.00 51.42 C ATOM 128 CE LYS A 9 -10.492 -12.619 -15.494 1.00 14.12 C ATOM 129 NZ LYS A 9 -10.749 -12.796 -16.950 1.00 2.10 N ATOM 0 H LYS A 9 -5.312 -13.165 -16.113 1.00 13.32 H new ATOM 0 HA LYS A 9 -6.265 -15.018 -14.261 1.00 61.15 H new ATOM 0 HB2 LYS A 9 -7.275 -13.403 -16.498 1.00 51.51 H new ATOM 0 HB3 LYS A 9 -8.131 -14.925 -16.348 1.00 51.51 H new ATOM 0 HG2 LYS A 9 -8.045 -14.093 -13.723 1.00 5.41 H new ATOM 0 HG3 LYS A 9 -8.145 -12.561 -14.567 1.00 5.41 H new ATOM 0 HD2 LYS A 9 -9.984 -14.705 -15.534 1.00 51.42 H new ATOM 0 HD3 LYS A 9 -10.313 -14.081 -13.930 1.00 51.42 H new ATOM 0 HE2 LYS A 9 -11.432 -12.417 -14.981 1.00 14.12 H new ATOM 0 HE3 LYS A 9 -9.853 -11.750 -15.341 1.00 14.12 H new ATOM 0 HZ1 LYS A 9 -11.198 -11.938 -17.330 1.00 2.10 H new ATOM 0 HZ2 LYS A 9 -9.849 -12.963 -17.444 1.00 2.10 H new ATOM 0 HZ3 LYS A 9 -11.380 -13.610 -17.095 1.00 2.10 H new ATOM 143 N SER A 10 -5.277 -16.340 -17.031 1.00 21.31 N ATOM 144 CA SER A 10 -5.071 -17.594 -17.746 1.00 23.31 C ATOM 145 C SER A 10 -4.421 -18.636 -16.840 1.00 2.31 C ATOM 146 O SER A 10 -4.823 -19.799 -16.823 1.00 31.22 O ATOM 147 CB SER A 10 -4.200 -17.363 -18.983 1.00 34.52 C ATOM 148 OG SER A 10 -4.633 -18.166 -20.068 1.00 20.03 O ATOM 0 H SER A 10 -4.735 -15.555 -17.391 1.00 21.31 H new ATOM 0 HA SER A 10 -6.045 -17.968 -18.061 1.00 23.31 H new ATOM 0 HB2 SER A 10 -4.237 -16.311 -19.267 1.00 34.52 H new ATOM 0 HB3 SER A 10 -3.161 -17.593 -18.748 1.00 34.52 H new ATOM 0 HG SER A 10 -4.062 -17.999 -20.847 1.00 20.03 H new ATOM 154 N LYS A 11 -3.412 -18.209 -16.087 1.00 54.12 N ATOM 155 CA LYS A 11 -2.705 -19.102 -15.177 1.00 15.33 C ATOM 156 C LYS A 11 -3.090 -18.818 -13.728 1.00 51.32 C ATOM 157 O LYS A 11 -2.610 -19.478 -12.808 1.00 71.10 O ATOM 158 CB LYS A 11 -1.193 -18.950 -15.353 1.00 21.10 C ATOM 159 CG LYS A 11 -0.676 -19.500 -16.671 1.00 21.41 C ATOM 160 CD LYS A 11 0.719 -18.984 -16.982 1.00 54.53 C ATOM 161 CE LYS A 11 1.485 -19.949 -17.874 1.00 13.03 C ATOM 162 NZ LYS A 11 2.819 -20.288 -17.306 1.00 71.31 N ATOM 0 H LYS A 11 -3.066 -17.250 -16.089 1.00 54.12 H new ATOM 0 HA LYS A 11 -2.991 -20.126 -15.417 1.00 15.33 H new ATOM 0 HB2 LYS A 11 -0.932 -17.894 -15.282 1.00 21.10 H new ATOM 0 HB3 LYS A 11 -0.687 -19.459 -14.533 1.00 21.10 H new ATOM 0 HG2 LYS A 11 -0.661 -20.589 -16.631 1.00 21.41 H new ATOM 0 HG3 LYS A 11 -1.356 -19.220 -17.475 1.00 21.41 H new ATOM 0 HD2 LYS A 11 0.648 -18.013 -17.472 1.00 54.53 H new ATOM 0 HD3 LYS A 11 1.268 -18.833 -16.052 1.00 54.53 H new ATOM 0 HE2 LYS A 11 0.904 -20.862 -18.006 1.00 13.03 H new ATOM 0 HE3 LYS A 11 1.613 -19.507 -18.862 1.00 13.03 H new ATOM 0 HZ1 LYS A 11 3.310 -20.948 -17.943 1.00 71.31 H new ATOM 0 HZ2 LYS A 11 3.383 -19.421 -17.204 1.00 71.31 H new ATOM 0 HZ3 LYS A 11 2.697 -20.733 -16.374 1.00 71.31 H new ATOM 176 N ASN A 12 -3.960 -17.832 -13.534 1.00 50.32 N ATOM 177 CA ASN A 12 -4.410 -17.461 -12.197 1.00 63.42 C ATOM 178 C ASN A 12 -3.222 -17.247 -11.264 1.00 11.22 C ATOM 179 O ASN A 12 -3.293 -17.552 -10.074 1.00 1.11 O ATOM 180 CB ASN A 12 -5.331 -18.543 -11.628 1.00 43.25 C ATOM 181 CG ASN A 12 -6.672 -17.988 -11.190 1.00 10.44 C ATOM 182 OD1 ASN A 12 -7.309 -17.226 -11.917 1.00 52.13 O ATOM 183 ND2 ASN A 12 -7.107 -18.368 -9.994 1.00 1.31 N ATOM 0 H ASN A 12 -4.367 -17.276 -14.286 1.00 50.32 H new ATOM 0 HA ASN A 12 -4.963 -16.525 -12.273 1.00 63.42 H new ATOM 0 HB2 ASN A 12 -5.489 -19.315 -12.381 1.00 43.25 H new ATOM 0 HB3 ASN A 12 -4.844 -19.021 -10.778 1.00 43.25 H new ATOM 0 HD21 ASN A 12 -8.002 -18.026 -9.645 1.00 1.31 H new ATOM 0 HD22 ASN A 12 -6.546 -19.002 -9.425 1.00 1.31 H new ATOM 190 N GLU A 13 -2.132 -16.719 -11.813 1.00 35.20 N ATOM 191 CA GLU A 13 -0.930 -16.464 -11.029 1.00 63.10 C ATOM 192 C GLU A 13 -0.409 -15.051 -11.276 1.00 21.11 C ATOM 193 O GLU A 13 -0.782 -14.402 -12.253 1.00 43.44 O ATOM 194 CB GLU A 13 0.156 -17.487 -11.372 1.00 13.42 C ATOM 195 CG GLU A 13 0.700 -17.347 -12.784 1.00 13.34 C ATOM 196 CD GLU A 13 1.546 -18.533 -13.203 1.00 2.12 C ATOM 197 OE1 GLU A 13 2.562 -18.320 -13.898 1.00 12.01 O ATOM 198 OE2 GLU A 13 1.193 -19.673 -12.837 1.00 25.34 O ATOM 0 H GLU A 13 -2.057 -16.460 -12.797 1.00 35.20 H new ATOM 0 HA GLU A 13 -1.188 -16.558 -9.974 1.00 63.10 H new ATOM 0 HB2 GLU A 13 0.978 -17.384 -10.663 1.00 13.42 H new ATOM 0 HB3 GLU A 13 -0.249 -18.491 -11.246 1.00 13.42 H new ATOM 0 HG2 GLU A 13 -0.131 -17.234 -13.480 1.00 13.34 H new ATOM 0 HG3 GLU A 13 1.297 -16.438 -12.851 1.00 13.34 H new ATOM 205 N CYS A 14 0.455 -14.581 -10.382 1.00 52.23 N ATOM 206 CA CYS A 14 1.027 -13.245 -10.501 1.00 21.25 C ATOM 207 C CYS A 14 2.552 -13.303 -10.480 1.00 51.04 C ATOM 208 O CYS A 14 3.142 -14.281 -10.019 1.00 55.52 O ATOM 209 CB CYS A 14 0.525 -12.350 -9.366 1.00 73.10 C ATOM 210 SG CYS A 14 0.679 -10.566 -9.702 1.00 72.34 S ATOM 0 H CYS A 14 0.774 -15.105 -9.567 1.00 52.23 H new ATOM 0 HA CYS A 14 0.709 -12.824 -11.455 1.00 21.25 H new ATOM 0 HB2 CYS A 14 -0.522 -12.583 -9.170 1.00 73.10 H new ATOM 0 HB3 CYS A 14 1.080 -12.587 -8.458 1.00 73.10 H new ATOM 370 N PHE A 25 6.677 -16.614 -9.927 1.00 23.21 N ATOM 371 CA PHE A 25 5.283 -16.835 -10.294 1.00 24.42 C ATOM 372 C PHE A 25 4.606 -17.785 -9.310 1.00 1.01 C ATOM 373 O PHE A 25 5.196 -18.778 -8.883 1.00 42.11 O ATOM 374 CB PHE A 25 5.191 -17.402 -11.712 1.00 40.33 C ATOM 375 CG PHE A 25 5.918 -18.704 -11.886 1.00 70.51 C ATOM 376 CD1 PHE A 25 5.279 -19.908 -11.638 1.00 34.30 C ATOM 377 CD2 PHE A 25 7.241 -18.725 -12.297 1.00 60.13 C ATOM 378 CE1 PHE A 25 5.945 -21.109 -11.797 1.00 74.04 C ATOM 379 CE2 PHE A 25 7.912 -19.923 -12.459 1.00 11.42 C ATOM 380 CZ PHE A 25 7.263 -21.116 -12.207 1.00 44.14 C ATOM 0 HA PHE A 25 4.767 -15.875 -10.259 1.00 24.42 H new ATOM 0 HB2 PHE A 25 4.142 -17.544 -11.970 1.00 40.33 H new ATOM 0 HB3 PHE A 25 5.596 -16.672 -12.413 1.00 40.33 H new ATOM 0 HD1 PHE A 25 4.248 -19.908 -11.317 1.00 34.30 H new ATOM 0 HD2 PHE A 25 7.754 -17.795 -12.493 1.00 60.13 H new ATOM 0 HE1 PHE A 25 5.435 -22.040 -11.601 1.00 74.04 H new ATOM 0 HE2 PHE A 25 8.942 -19.926 -12.782 1.00 11.42 H new ATOM 0 HZ PHE A 25 7.786 -22.053 -12.331 1.00 44.14 H new ATOM 390 N ILE A 26 3.365 -17.472 -8.954 1.00 53.02 N ATOM 391 CA ILE A 26 2.607 -18.297 -8.022 1.00 11.25 C ATOM 392 C ILE A 26 1.118 -18.270 -8.349 1.00 13.24 C ATOM 393 O ILE A 26 0.510 -17.203 -8.439 1.00 74.13 O ATOM 394 CB ILE A 26 2.810 -17.833 -6.567 1.00 21.51 C ATOM 395 CG1 ILE A 26 1.987 -18.702 -5.613 1.00 4.55 C ATOM 396 CG2 ILE A 26 2.429 -16.368 -6.420 1.00 4.22 C ATOM 397 CD1 ILE A 26 2.336 -20.172 -5.681 1.00 1.14 C ATOM 0 H ILE A 26 2.863 -16.653 -9.297 1.00 53.02 H new ATOM 0 HA ILE A 26 2.981 -19.316 -8.126 1.00 11.25 H new ATOM 0 HB ILE A 26 3.864 -17.941 -6.310 1.00 21.51 H new ATOM 0 HG12 ILE A 26 2.136 -18.348 -4.593 1.00 4.55 H new ATOM 0 HG13 ILE A 26 0.929 -18.577 -5.842 1.00 4.55 H new ATOM 0 HG21 ILE A 26 2.578 -16.055 -5.387 1.00 4.22 H new ATOM 0 HG22 ILE A 26 3.054 -15.762 -7.076 1.00 4.22 H new ATOM 0 HG23 ILE A 26 1.382 -16.235 -6.692 1.00 4.22 H new ATOM 0 HD11 ILE A 26 1.714 -20.727 -4.979 1.00 1.14 H new ATOM 0 HD12 ILE A 26 2.160 -20.541 -6.691 1.00 1.14 H new ATOM 0 HD13 ILE A 26 3.386 -20.309 -5.422 1.00 1.14 H new ATOM 409 N LYS A 27 0.534 -19.451 -8.523 1.00 45.22 N ATOM 410 CA LYS A 27 -0.885 -19.565 -8.837 1.00 1.10 C ATOM 411 C LYS A 27 -1.732 -19.457 -7.573 1.00 41.21 C ATOM 412 O LYS A 27 -1.322 -19.897 -6.499 1.00 24.22 O ATOM 413 CB LYS A 27 -1.167 -20.894 -9.541 1.00 14.00 C ATOM 414 CG LYS A 27 -0.755 -22.111 -8.731 1.00 41.11 C ATOM 415 CD LYS A 27 0.443 -22.812 -9.349 1.00 71.34 C ATOM 416 CE LYS A 27 1.374 -23.369 -8.283 1.00 44.35 C ATOM 417 NZ LYS A 27 2.769 -23.511 -8.785 1.00 62.13 N ATOM 0 H LYS A 27 1.023 -20.344 -8.452 1.00 45.22 H new ATOM 0 HA LYS A 27 -1.152 -18.744 -9.503 1.00 1.10 H new ATOM 0 HB2 LYS A 27 -2.232 -20.959 -9.763 1.00 14.00 H new ATOM 0 HB3 LYS A 27 -0.641 -20.908 -10.496 1.00 14.00 H new ATOM 0 HG2 LYS A 27 -0.514 -21.807 -7.712 1.00 41.11 H new ATOM 0 HG3 LYS A 27 -1.592 -22.807 -8.667 1.00 41.11 H new ATOM 0 HD2 LYS A 27 0.100 -23.622 -9.993 1.00 71.34 H new ATOM 0 HD3 LYS A 27 0.989 -22.112 -9.981 1.00 71.34 H new ATOM 0 HE2 LYS A 27 1.366 -22.711 -7.414 1.00 44.35 H new ATOM 0 HE3 LYS A 27 1.007 -24.340 -7.951 1.00 44.35 H new ATOM 0 HZ1 LYS A 27 3.373 -23.893 -8.029 1.00 62.13 H new ATOM 0 HZ2 LYS A 27 2.781 -24.159 -9.599 1.00 62.13 H new ATOM 0 HZ3 LYS A 27 3.129 -22.580 -9.078 1.00 62.13 H new ATOM 431 N CYS A 28 -2.916 -18.870 -7.708 1.00 52.44 N ATOM 432 CA CYS A 28 -3.822 -18.704 -6.578 1.00 71.52 C ATOM 433 C CYS A 28 -5.130 -19.453 -6.816 1.00 33.44 C ATOM 434 O CYS A 28 -5.603 -19.586 -7.945 1.00 2.42 O ATOM 435 CB CYS A 28 -4.107 -17.221 -6.339 1.00 15.51 C ATOM 436 SG CYS A 28 -2.631 -16.157 -6.419 1.00 64.02 S ATOM 0 H CYS A 28 -3.271 -18.501 -8.590 1.00 52.44 H new ATOM 0 HA CYS A 28 -3.340 -19.121 -5.694 1.00 71.52 H new ATOM 0 HB2 CYS A 28 -4.830 -16.877 -7.079 1.00 15.51 H new ATOM 0 HB3 CYS A 28 -4.573 -17.105 -5.360 1.00 15.51 H new ATOM 441 N PRO A 29 -5.731 -19.956 -5.726 1.00 44.43 N ATOM 442 CA PRO A 29 -6.992 -20.699 -5.790 1.00 14.13 C ATOM 443 C PRO A 29 -8.174 -19.805 -6.149 1.00 74.12 C ATOM 444 O PRO A 29 -7.996 -18.683 -6.622 1.00 51.53 O ATOM 445 CB PRO A 29 -7.151 -21.250 -4.370 1.00 70.15 C ATOM 446 CG PRO A 29 -6.379 -20.310 -3.511 1.00 24.34 C ATOM 447 CD PRO A 29 -5.224 -19.836 -4.349 1.00 0.11 C ATOM 0 HA PRO A 29 -6.973 -21.469 -6.562 1.00 14.13 H new ATOM 0 HB2 PRO A 29 -8.200 -21.286 -4.074 1.00 70.15 H new ATOM 0 HB3 PRO A 29 -6.763 -22.266 -4.294 1.00 70.15 H new ATOM 0 HG2 PRO A 29 -7.000 -19.472 -3.193 1.00 24.34 H new ATOM 0 HG3 PRO A 29 -6.027 -20.807 -2.607 1.00 24.34 H new ATOM 0 HD2 PRO A 29 -4.949 -18.809 -4.110 1.00 0.11 H new ATOM 0 HD3 PRO A 29 -4.336 -20.448 -4.193 1.00 0.11 H new ATOM 455 N LYS A 30 -9.382 -20.309 -5.921 1.00 74.44 N ATOM 456 CA LYS A 30 -10.595 -19.557 -6.219 1.00 40.43 C ATOM 457 C LYS A 30 -11.282 -19.102 -4.936 1.00 10.53 C ATOM 458 O LYS A 30 -12.428 -18.653 -4.959 1.00 35.12 O ATOM 459 CB LYS A 30 -11.557 -20.408 -7.051 1.00 50.21 C ATOM 460 CG LYS A 30 -10.989 -20.829 -8.395 1.00 74.15 C ATOM 461 CD LYS A 30 -11.052 -19.697 -9.407 1.00 11.22 C ATOM 462 CE LYS A 30 -12.377 -19.690 -10.155 1.00 24.04 C ATOM 463 NZ LYS A 30 -13.344 -18.727 -9.560 1.00 34.34 N ATOM 0 H LYS A 30 -9.547 -21.237 -5.530 1.00 74.44 H new ATOM 0 HA LYS A 30 -10.313 -18.674 -6.792 1.00 40.43 H new ATOM 0 HB2 LYS A 30 -11.824 -21.299 -6.483 1.00 50.21 H new ATOM 0 HB3 LYS A 30 -12.477 -19.847 -7.214 1.00 50.21 H new ATOM 0 HG2 LYS A 30 -9.955 -21.149 -8.270 1.00 74.15 H new ATOM 0 HG3 LYS A 30 -11.544 -21.687 -8.773 1.00 74.15 H new ATOM 0 HD2 LYS A 30 -10.916 -18.743 -8.897 1.00 11.22 H new ATOM 0 HD3 LYS A 30 -10.232 -19.797 -10.118 1.00 11.22 H new ATOM 0 HE2 LYS A 30 -12.203 -19.432 -11.200 1.00 24.04 H new ATOM 0 HE3 LYS A 30 -12.807 -20.692 -10.142 1.00 24.04 H new ATOM 0 HZ1 LYS A 30 -14.039 -18.444 -10.280 1.00 34.34 H new ATOM 0 HZ2 LYS A 30 -13.836 -19.177 -8.762 1.00 34.34 H new ATOM 0 HZ3 LYS A 30 -12.833 -17.886 -9.222 1.00 34.34 H new ATOM 477 N PHE A 31 -10.574 -19.218 -3.817 1.00 62.44 N ATOM 478 CA PHE A 31 -11.116 -18.818 -2.524 1.00 24.40 C ATOM 479 C PHE A 31 -10.905 -17.326 -2.284 1.00 22.31 C ATOM 480 O PHE A 31 -10.236 -16.649 -3.065 1.00 72.32 O ATOM 481 CB PHE A 31 -10.460 -19.625 -1.401 1.00 42.21 C ATOM 482 CG PHE A 31 -11.406 -19.989 -0.293 1.00 72.11 C ATOM 483 CD1 PHE A 31 -11.170 -19.566 1.005 1.00 52.32 C ATOM 484 CD2 PHE A 31 -12.532 -20.755 -0.550 1.00 23.44 C ATOM 485 CE1 PHE A 31 -12.039 -19.899 2.027 1.00 53.13 C ATOM 486 CE2 PHE A 31 -13.405 -21.091 0.468 1.00 65.31 C ATOM 487 CZ PHE A 31 -13.157 -20.664 1.758 1.00 54.42 C ATOM 0 H PHE A 31 -9.623 -19.586 -3.780 1.00 62.44 H new ATOM 0 HA PHE A 31 -12.187 -19.019 -2.529 1.00 24.40 H new ATOM 0 HB2 PHE A 31 -10.036 -20.537 -1.820 1.00 42.21 H new ATOM 0 HB3 PHE A 31 -9.632 -19.050 -0.987 1.00 42.21 H new ATOM 0 HD1 PHE A 31 -10.296 -18.969 1.221 1.00 52.32 H new ATOM 0 HD2 PHE A 31 -12.730 -21.093 -1.556 1.00 23.44 H new ATOM 0 HE1 PHE A 31 -11.844 -19.562 3.034 1.00 53.13 H new ATOM 0 HE2 PHE A 31 -14.280 -21.687 0.255 1.00 65.31 H new ATOM 0 HZ PHE A 31 -13.836 -20.928 2.555 1.00 54.42 H new ATOM 497 N ASP A 32 -11.480 -16.821 -1.199 1.00 14.14 N ATOM 498 CA ASP A 32 -11.356 -15.409 -0.854 1.00 70.32 C ATOM 499 C ASP A 32 -9.890 -15.010 -0.719 1.00 61.03 C ATOM 500 O ASP A 32 -9.033 -15.845 -0.433 1.00 50.10 O ATOM 501 CB ASP A 32 -12.100 -15.113 0.449 1.00 52.23 C ATOM 502 CG ASP A 32 -13.550 -14.738 0.215 1.00 53.22 C ATOM 503 OD1 ASP A 32 -13.838 -13.529 0.090 1.00 52.23 O ATOM 504 OD2 ASP A 32 -14.397 -15.653 0.156 1.00 73.32 O ATOM 0 H ASP A 32 -12.037 -17.368 -0.543 1.00 14.14 H new ATOM 0 HA ASP A 32 -11.801 -14.823 -1.658 1.00 70.32 H new ATOM 0 HB2 ASP A 32 -12.054 -15.988 1.097 1.00 52.23 H new ATOM 0 HB3 ASP A 32 -11.598 -14.301 0.974 1.00 52.23 H new ATOM 509 N ASN A 33 -9.609 -13.728 -0.929 1.00 14.12 N ATOM 510 CA ASN A 33 -8.246 -13.218 -0.832 1.00 54.03 C ATOM 511 C ASN A 33 -7.302 -14.017 -1.725 1.00 52.04 C ATOM 512 O ASN A 33 -6.090 -14.031 -1.511 1.00 42.11 O ATOM 513 CB ASN A 33 -7.761 -13.271 0.618 1.00 55.11 C ATOM 514 CG ASN A 33 -6.558 -12.379 0.858 1.00 34.41 C ATOM 515 OD1 ASN A 33 -5.960 -11.858 -0.083 1.00 74.03 O ATOM 516 ND2 ASN A 33 -6.198 -12.201 2.124 1.00 42.24 N ATOM 0 H ASN A 33 -10.307 -13.023 -1.167 1.00 14.12 H new ATOM 0 HA ASN A 33 -8.248 -12.182 -1.170 1.00 54.03 H new ATOM 0 HB2 ASN A 33 -8.572 -12.969 1.281 1.00 55.11 H new ATOM 0 HB3 ASN A 33 -7.505 -14.299 0.875 1.00 55.11 H new ATOM 0 HD21 ASN A 33 -5.396 -11.612 2.348 1.00 42.24 H new ATOM 0 HD22 ASN A 33 -6.724 -12.653 2.872 1.00 42.24 H new ATOM 523 N LYS A 34 -7.866 -14.681 -2.728 1.00 71.35 N ATOM 524 CA LYS A 34 -7.076 -15.482 -3.657 1.00 12.44 C ATOM 525 C LYS A 34 -7.624 -15.368 -5.076 1.00 10.13 C ATOM 526 O LYS A 34 -7.557 -16.317 -5.856 1.00 64.54 O ATOM 527 CB LYS A 34 -7.067 -16.948 -3.218 1.00 51.21 C ATOM 528 CG LYS A 34 -6.569 -17.155 -1.798 1.00 51.22 C ATOM 529 CD LYS A 34 -5.052 -17.122 -1.729 1.00 45.11 C ATOM 530 CE LYS A 34 -4.548 -17.494 -0.343 1.00 15.43 C ATOM 531 NZ LYS A 34 -5.068 -18.817 0.100 1.00 73.24 N ATOM 0 H LYS A 34 -8.868 -14.681 -2.919 1.00 71.35 H new ATOM 0 HA LYS A 34 -6.055 -15.101 -3.649 1.00 12.44 H new ATOM 0 HB2 LYS A 34 -8.077 -17.350 -3.302 1.00 51.21 H new ATOM 0 HB3 LYS A 34 -6.439 -17.519 -3.901 1.00 51.21 H new ATOM 0 HG2 LYS A 34 -6.980 -16.381 -1.151 1.00 51.22 H new ATOM 0 HG3 LYS A 34 -6.931 -18.111 -1.420 1.00 51.22 H new ATOM 0 HD2 LYS A 34 -4.638 -17.812 -2.465 1.00 45.11 H new ATOM 0 HD3 LYS A 34 -4.697 -16.125 -1.991 1.00 45.11 H new ATOM 0 HE2 LYS A 34 -3.458 -17.515 -0.346 1.00 15.43 H new ATOM 0 HE3 LYS A 34 -4.850 -16.728 0.371 1.00 15.43 H new ATOM 0 HZ1 LYS A 34 -4.465 -19.190 0.861 1.00 73.24 H new ATOM 0 HZ2 LYS A 34 -6.041 -18.708 0.452 1.00 73.24 H new ATOM 0 HZ3 LYS A 34 -5.062 -19.479 -0.702 1.00 73.24 H new ATOM 545 N LYS A 35 -8.165 -14.200 -5.404 1.00 54.21 N ATOM 546 CA LYS A 35 -8.723 -13.960 -6.730 1.00 44.00 C ATOM 547 C LYS A 35 -7.657 -13.420 -7.679 1.00 21.15 C ATOM 548 O LYS A 35 -6.713 -12.753 -7.253 1.00 71.23 O ATOM 549 CB LYS A 35 -9.891 -12.975 -6.644 1.00 44.14 C ATOM 550 CG LYS A 35 -9.458 -11.519 -6.627 1.00 53.14 C ATOM 551 CD LYS A 35 -10.648 -10.586 -6.472 1.00 5.03 C ATOM 552 CE LYS A 35 -10.982 -10.349 -5.007 1.00 75.41 C ATOM 553 NZ LYS A 35 -10.421 -9.062 -4.511 1.00 34.44 N ATOM 0 H LYS A 35 -8.229 -13.404 -4.770 1.00 54.21 H new ATOM 0 HA LYS A 35 -9.086 -14.910 -7.122 1.00 44.00 H new ATOM 0 HB2 LYS A 35 -10.556 -13.138 -7.492 1.00 44.14 H new ATOM 0 HB3 LYS A 35 -10.467 -13.185 -5.743 1.00 44.14 H new ATOM 0 HG2 LYS A 35 -8.757 -11.356 -5.808 1.00 53.14 H new ATOM 0 HG3 LYS A 35 -8.929 -11.285 -7.551 1.00 53.14 H new ATOM 0 HD2 LYS A 35 -10.431 -9.634 -6.956 1.00 5.03 H new ATOM 0 HD3 LYS A 35 -11.514 -11.011 -6.980 1.00 5.03 H new ATOM 0 HE2 LYS A 35 -12.064 -10.347 -4.877 1.00 75.41 H new ATOM 0 HE3 LYS A 35 -10.590 -11.171 -4.408 1.00 75.41 H new ATOM 0 HZ1 LYS A 35 -10.671 -8.938 -3.509 1.00 34.44 H new ATOM 0 HZ2 LYS A 35 -9.386 -9.073 -4.611 1.00 34.44 H new ATOM 0 HZ3 LYS A 35 -10.814 -8.275 -5.066 1.00 34.44 H new ATOM 567 N CYS A 36 -7.814 -13.711 -8.965 1.00 75.24 N ATOM 568 CA CYS A 36 -6.867 -13.254 -9.975 1.00 20.42 C ATOM 569 C CYS A 36 -7.567 -12.408 -11.034 1.00 62.14 C ATOM 570 O CYS A 36 -8.671 -12.731 -11.474 1.00 12.33 O ATOM 571 CB CYS A 36 -6.177 -14.450 -10.635 1.00 12.10 C ATOM 572 SG CYS A 36 -4.411 -14.185 -10.992 1.00 43.24 S ATOM 0 H CYS A 36 -8.589 -14.262 -9.333 1.00 75.24 H new ATOM 0 HA CYS A 36 -6.116 -12.637 -9.481 1.00 20.42 H new ATOM 0 HB2 CYS A 36 -6.279 -15.319 -9.985 1.00 12.10 H new ATOM 0 HB3 CYS A 36 -6.693 -14.686 -11.565 1.00 12.10 H new ATOM 577 N THR A 37 -6.916 -11.323 -11.442 1.00 10.32 N ATOM 578 CA THR A 37 -7.475 -10.429 -12.449 1.00 21.35 C ATOM 579 C THR A 37 -6.433 -10.066 -13.501 1.00 32.53 C ATOM 580 O THR A 37 -5.343 -10.637 -13.533 1.00 4.15 O ATOM 581 CB THR A 37 -8.018 -9.136 -11.813 1.00 2.35 C ATOM 582 OG1 THR A 37 -8.184 -9.316 -10.402 1.00 14.12 O ATOM 583 CG2 THR A 37 -9.347 -8.741 -12.439 1.00 23.11 C ATOM 0 H THR A 37 -6.001 -11.042 -11.090 1.00 10.32 H new ATOM 0 HA THR A 37 -8.297 -10.964 -12.925 1.00 21.35 H new ATOM 0 HB THR A 37 -7.298 -8.338 -11.995 1.00 2.35 H new ATOM 0 HG1 THR A 37 -8.528 -8.489 -10.005 1.00 14.12 H new ATOM 0 HG21 THR A 37 -9.711 -7.825 -11.973 1.00 23.11 H new ATOM 0 HG22 THR A 37 -9.211 -8.576 -13.508 1.00 23.11 H new ATOM 0 HG23 THR A 37 -10.073 -9.539 -12.285 1.00 23.11 H new ATOM 591 N LYS A 38 -6.775 -9.113 -14.361 1.00 73.51 N ATOM 592 CA LYS A 38 -5.869 -8.672 -15.415 1.00 11.14 C ATOM 593 C LYS A 38 -4.503 -8.310 -14.841 1.00 10.32 C ATOM 594 O LYS A 38 -4.392 -7.914 -13.680 1.00 62.42 O ATOM 595 CB LYS A 38 -6.460 -7.468 -16.152 1.00 63.23 C ATOM 596 CG LYS A 38 -6.527 -7.651 -17.659 1.00 4.13 C ATOM 597 CD LYS A 38 -7.498 -6.672 -18.296 1.00 72.15 C ATOM 598 CE LYS A 38 -8.934 -7.162 -18.189 1.00 31.12 C ATOM 599 NZ LYS A 38 -9.849 -6.398 -19.081 1.00 72.35 N ATOM 0 H LYS A 38 -7.674 -8.631 -14.349 1.00 73.51 H new ATOM 0 HA LYS A 38 -5.741 -9.494 -16.119 1.00 11.14 H new ATOM 0 HB2 LYS A 38 -7.464 -7.277 -15.772 1.00 63.23 H new ATOM 0 HB3 LYS A 38 -5.861 -6.585 -15.928 1.00 63.23 H new ATOM 0 HG2 LYS A 38 -5.535 -7.512 -18.088 1.00 4.13 H new ATOM 0 HG3 LYS A 38 -6.834 -8.671 -17.889 1.00 4.13 H new ATOM 0 HD2 LYS A 38 -7.407 -5.700 -17.811 1.00 72.15 H new ATOM 0 HD3 LYS A 38 -7.238 -6.530 -19.345 1.00 72.15 H new ATOM 0 HE2 LYS A 38 -8.977 -8.220 -18.446 1.00 31.12 H new ATOM 0 HE3 LYS A 38 -9.273 -7.071 -17.157 1.00 31.12 H new ATOM 0 HZ1 LYS A 38 -10.818 -6.762 -18.979 1.00 72.35 H new ATOM 0 HZ2 LYS A 38 -9.828 -5.392 -18.820 1.00 72.35 H new ATOM 0 HZ3 LYS A 38 -9.541 -6.506 -20.069 1.00 72.35 H new ATOM 613 N ASP A 39 -3.467 -8.446 -15.661 1.00 50.21 N ATOM 614 CA ASP A 39 -2.108 -8.130 -15.236 1.00 33.34 C ATOM 615 C ASP A 39 -2.023 -6.702 -14.706 1.00 23.45 C ATOM 616 O ASP A 39 -1.602 -6.475 -13.572 1.00 42.02 O ATOM 617 CB ASP A 39 -1.131 -8.316 -16.398 1.00 12.44 C ATOM 618 CG ASP A 39 -1.722 -7.884 -17.725 1.00 50.33 C ATOM 619 OD1 ASP A 39 -2.377 -8.719 -18.383 1.00 71.14 O ATOM 620 OD2 ASP A 39 -1.530 -6.710 -18.106 1.00 31.11 O ATOM 0 H ASP A 39 -3.542 -8.773 -16.624 1.00 50.21 H new ATOM 0 HA ASP A 39 -1.837 -8.813 -14.431 1.00 33.34 H new ATOM 0 HB2 ASP A 39 -0.225 -7.742 -16.203 1.00 12.44 H new ATOM 0 HB3 ASP A 39 -0.838 -9.364 -16.458 1.00 12.44 H new ATOM 625 N ASN A 40 -2.424 -5.744 -15.534 1.00 41.12 N ATOM 626 CA ASN A 40 -2.391 -4.338 -15.149 1.00 41.54 C ATOM 627 C ASN A 40 -3.624 -3.969 -14.330 1.00 51.54 C ATOM 628 O ASN A 40 -3.748 -2.843 -13.850 1.00 32.14 O ATOM 629 CB ASN A 40 -2.306 -3.449 -16.392 1.00 65.11 C ATOM 630 CG ASN A 40 -1.327 -3.985 -17.420 1.00 13.23 C ATOM 631 OD1 ASN A 40 -1.568 -3.902 -18.624 1.00 70.32 O ATOM 632 ND2 ASN A 40 -0.217 -4.538 -16.947 1.00 5.12 N ATOM 0 H ASN A 40 -2.776 -5.915 -16.476 1.00 41.12 H new ATOM 0 HA ASN A 40 -1.506 -4.176 -14.533 1.00 41.54 H new ATOM 0 HB2 ASN A 40 -3.294 -3.366 -16.844 1.00 65.11 H new ATOM 0 HB3 ASN A 40 -2.005 -2.444 -16.097 1.00 65.11 H new ATOM 0 HD21 ASN A 40 0.479 -4.916 -17.590 1.00 5.12 H new ATOM 0 HD22 ASN A 40 -0.059 -4.585 -15.940 1.00 5.12 H new ATOM 639 N ASN A 41 -4.533 -4.926 -14.176 1.00 12.30 N ATOM 640 CA ASN A 41 -5.757 -4.702 -13.415 1.00 51.31 C ATOM 641 C ASN A 41 -5.446 -4.097 -12.049 1.00 63.05 C ATOM 642 O ASN A 41 -5.464 -2.878 -11.879 1.00 14.13 O ATOM 643 CB ASN A 41 -6.522 -6.015 -13.241 1.00 61.43 C ATOM 644 CG ASN A 41 -7.803 -5.838 -12.450 1.00 32.13 C ATOM 645 OD1 ASN A 41 -8.813 -5.373 -12.978 1.00 50.41 O ATOM 646 ND2 ASN A 41 -7.767 -6.209 -11.175 1.00 73.43 N ATOM 0 H ASN A 41 -4.445 -5.864 -14.568 1.00 12.30 H new ATOM 0 HA ASN A 41 -6.377 -3.999 -13.971 1.00 51.31 H new ATOM 0 HB2 ASN A 41 -6.758 -6.427 -14.222 1.00 61.43 H new ATOM 0 HB3 ASN A 41 -5.884 -6.740 -12.736 1.00 61.43 H new ATOM 0 HD21 ASN A 41 -8.599 -6.113 -10.592 1.00 73.43 H new ATOM 0 HD22 ASN A 41 -6.908 -6.590 -10.779 1.00 73.43 H new ATOM 653 N LYS A 42 -5.159 -4.958 -11.079 1.00 2.01 N ATOM 654 CA LYS A 42 -4.841 -4.511 -9.728 1.00 40.20 C ATOM 655 C LYS A 42 -3.976 -5.538 -9.004 1.00 55.01 C ATOM 656 O LYS A 42 -4.115 -5.741 -7.797 1.00 61.15 O ATOM 657 CB LYS A 42 -6.126 -4.261 -8.936 1.00 33.12 C ATOM 658 CG LYS A 42 -6.840 -2.978 -9.324 1.00 12.35 C ATOM 659 CD LYS A 42 -7.794 -2.519 -8.233 1.00 51.03 C ATOM 660 CE LYS A 42 -8.827 -1.542 -8.772 1.00 14.51 C ATOM 661 NZ LYS A 42 -10.195 -2.130 -8.782 1.00 14.03 N ATOM 0 H LYS A 42 -5.140 -5.970 -11.203 1.00 2.01 H new ATOM 0 HA LYS A 42 -4.281 -3.579 -9.803 1.00 40.20 H new ATOM 0 HB2 LYS A 42 -6.803 -5.102 -9.083 1.00 33.12 H new ATOM 0 HB3 LYS A 42 -5.887 -4.227 -7.873 1.00 33.12 H new ATOM 0 HG2 LYS A 42 -6.106 -2.196 -9.519 1.00 12.35 H new ATOM 0 HG3 LYS A 42 -7.393 -3.134 -10.250 1.00 12.35 H new ATOM 0 HD2 LYS A 42 -8.299 -3.384 -7.802 1.00 51.03 H new ATOM 0 HD3 LYS A 42 -7.229 -2.047 -7.429 1.00 51.03 H new ATOM 0 HE2 LYS A 42 -8.825 -0.638 -8.163 1.00 14.51 H new ATOM 0 HE3 LYS A 42 -8.552 -1.245 -9.784 1.00 14.51 H new ATOM 0 HZ1 LYS A 42 -10.870 -1.433 -9.156 1.00 14.03 H new ATOM 0 HZ2 LYS A 42 -10.204 -2.978 -9.384 1.00 14.03 H new ATOM 0 HZ3 LYS A 42 -10.468 -2.390 -7.813 1.00 14.03 H new ATOM 675 N CYS A 43 -3.084 -6.182 -9.748 1.00 24.52 N ATOM 676 CA CYS A 43 -2.195 -7.188 -9.177 1.00 54.12 C ATOM 677 C CYS A 43 -1.015 -6.531 -8.467 1.00 34.14 C ATOM 678 O CYS A 43 -0.333 -5.676 -9.032 1.00 12.43 O ATOM 679 CB CYS A 43 -1.687 -8.129 -10.271 1.00 45.21 C ATOM 680 SG CYS A 43 -0.345 -9.238 -9.733 1.00 53.01 S ATOM 0 H CYS A 43 -2.957 -6.026 -10.748 1.00 24.52 H new ATOM 0 HA CYS A 43 -2.761 -7.764 -8.445 1.00 54.12 H new ATOM 0 HB2 CYS A 43 -2.520 -8.732 -10.632 1.00 45.21 H new ATOM 0 HB3 CYS A 43 -1.336 -7.533 -11.114 1.00 45.21 H new ATOM 685 N THR A 44 -0.780 -6.937 -7.223 1.00 20.52 N ATOM 686 CA THR A 44 0.316 -6.389 -6.434 1.00 51.11 C ATOM 687 C THR A 44 0.850 -7.418 -5.444 1.00 71.03 C ATOM 688 O THR A 44 0.165 -8.383 -5.107 1.00 34.43 O ATOM 689 CB THR A 44 -0.123 -5.130 -5.662 1.00 64.30 C ATOM 690 OG1 THR A 44 -1.500 -5.241 -5.286 1.00 61.13 O ATOM 691 CG2 THR A 44 0.079 -3.880 -6.505 1.00 62.44 C ATOM 0 H THR A 44 -1.335 -7.644 -6.740 1.00 20.52 H new ATOM 0 HA THR A 44 1.106 -6.120 -7.135 1.00 51.11 H new ATOM 0 HB THR A 44 0.492 -5.048 -4.766 1.00 64.30 H new ATOM 0 HG1 THR A 44 -1.771 -4.438 -4.794 1.00 61.13 H new ATOM 0 HG21 THR A 44 -0.238 -3.004 -5.939 1.00 62.44 H new ATOM 0 HG22 THR A 44 1.133 -3.782 -6.764 1.00 62.44 H new ATOM 0 HG23 THR A 44 -0.513 -3.956 -7.417 1.00 62.44 H new ATOM 699 N VAL A 45 2.078 -7.206 -4.981 1.00 53.54 N ATOM 700 CA VAL A 45 2.703 -8.114 -4.028 1.00 62.31 C ATOM 701 C VAL A 45 2.758 -7.497 -2.635 1.00 60.01 C ATOM 702 O VAL A 45 3.429 -6.488 -2.418 1.00 63.10 O ATOM 703 CB VAL A 45 4.130 -8.492 -4.467 1.00 24.44 C ATOM 704 CG1 VAL A 45 4.995 -7.248 -4.602 1.00 20.24 C ATOM 705 CG2 VAL A 45 4.747 -9.476 -3.483 1.00 14.31 C ATOM 0 H VAL A 45 2.660 -6.413 -5.251 1.00 53.54 H new ATOM 0 HA VAL A 45 2.089 -9.014 -3.999 1.00 62.31 H new ATOM 0 HB VAL A 45 4.075 -8.975 -5.443 1.00 24.44 H new ATOM 0 HG11 VAL A 45 5.999 -7.535 -4.913 1.00 20.24 H new ATOM 0 HG12 VAL A 45 4.561 -6.582 -5.348 1.00 20.24 H new ATOM 0 HG13 VAL A 45 5.045 -6.734 -3.642 1.00 20.24 H new ATOM 0 HG21 VAL A 45 5.755 -9.732 -3.809 1.00 14.31 H new ATOM 0 HG22 VAL A 45 4.790 -9.022 -2.493 1.00 14.31 H new ATOM 0 HG23 VAL A 45 4.138 -10.379 -3.442 1.00 14.31 H new ATOM 715 N ASP A 46 2.048 -8.110 -1.694 1.00 40.24 N ATOM 716 CA ASP A 46 2.017 -7.622 -0.321 1.00 14.35 C ATOM 717 C ASP A 46 2.010 -8.783 0.669 1.00 53.13 C ATOM 718 O ASP A 46 1.330 -9.788 0.458 1.00 25.55 O ATOM 719 CB ASP A 46 0.788 -6.739 -0.098 1.00 54.13 C ATOM 720 CG ASP A 46 0.831 -5.468 -0.923 1.00 42.50 C ATOM 721 OD1 ASP A 46 0.857 -4.372 -0.324 1.00 11.21 O ATOM 722 OD2 ASP A 46 0.841 -5.568 -2.167 1.00 75.25 O ATOM 0 H ASP A 46 1.486 -8.946 -1.857 1.00 40.24 H new ATOM 0 HA ASP A 46 2.916 -7.029 -0.153 1.00 14.35 H new ATOM 0 HB2 ASP A 46 -0.111 -7.302 -0.350 1.00 54.13 H new ATOM 0 HB3 ASP A 46 0.717 -6.481 0.959 1.00 54.13 H new ATOM 727 N THR A 47 2.771 -8.638 1.749 1.00 64.32 N ATOM 728 CA THR A 47 2.855 -9.675 2.769 1.00 21.34 C ATOM 729 C THR A 47 2.414 -9.145 4.129 1.00 21.40 C ATOM 730 O THR A 47 2.161 -9.917 5.055 1.00 64.14 O ATOM 731 CB THR A 47 4.286 -10.233 2.888 1.00 42.31 C ATOM 732 OG1 THR A 47 4.315 -11.312 3.829 1.00 43.23 O ATOM 733 CG2 THR A 47 5.256 -9.145 3.326 1.00 71.44 C ATOM 0 H THR A 47 3.338 -7.812 1.940 1.00 64.32 H new ATOM 0 HA THR A 47 2.185 -10.477 2.459 1.00 21.34 H new ATOM 0 HB THR A 47 4.592 -10.598 1.908 1.00 42.31 H new ATOM 0 HG1 THR A 47 3.591 -11.198 4.479 1.00 43.23 H new ATOM 0 HG21 THR A 47 6.260 -9.562 3.403 1.00 71.44 H new ATOM 0 HG22 THR A 47 5.254 -8.339 2.593 1.00 71.44 H new ATOM 0 HG23 THR A 47 4.950 -8.754 4.296 1.00 71.44 H new ATOM 741 N TYR A 48 2.323 -7.825 4.243 1.00 71.22 N ATOM 742 CA TYR A 48 1.914 -7.192 5.491 1.00 74.11 C ATOM 743 C TYR A 48 0.399 -7.259 5.665 1.00 44.03 C ATOM 744 O TYR A 48 -0.110 -7.235 6.784 1.00 25.54 O ATOM 745 CB TYR A 48 2.378 -5.735 5.524 1.00 21.14 C ATOM 746 CG TYR A 48 3.663 -5.527 6.294 1.00 12.30 C ATOM 747 CD1 TYR A 48 3.774 -5.927 7.620 1.00 72.20 C ATOM 748 CD2 TYR A 48 4.765 -4.929 5.696 1.00 10.51 C ATOM 749 CE1 TYR A 48 4.945 -5.738 8.328 1.00 63.25 C ATOM 750 CE2 TYR A 48 5.941 -4.737 6.395 1.00 12.14 C ATOM 751 CZ TYR A 48 6.026 -5.143 7.711 1.00 70.23 C ATOM 752 OH TYR A 48 7.195 -4.953 8.411 1.00 0.22 O ATOM 0 H TYR A 48 2.527 -7.172 3.486 1.00 71.22 H new ATOM 0 HA TYR A 48 2.381 -7.734 6.314 1.00 74.11 H new ATOM 0 HB2 TYR A 48 2.516 -5.383 4.502 1.00 21.14 H new ATOM 0 HB3 TYR A 48 1.594 -5.123 5.969 1.00 21.14 H new ATOM 0 HD1 TYR A 48 2.930 -6.394 8.106 1.00 72.20 H new ATOM 0 HD2 TYR A 48 4.701 -4.609 4.667 1.00 10.51 H new ATOM 0 HE1 TYR A 48 5.014 -6.054 9.358 1.00 63.25 H new ATOM 0 HE2 TYR A 48 6.789 -4.272 5.914 1.00 12.14 H new ATOM 0 HH TYR A 48 7.857 -4.523 7.831 1.00 0.22 H new ATOM 762 N ASN A 49 -0.315 -7.343 4.547 1.00 62.01 N ATOM 763 CA ASN A 49 -1.771 -7.414 4.574 1.00 12.40 C ATOM 764 C ASN A 49 -2.245 -8.864 4.595 1.00 53.44 C ATOM 765 O ASN A 49 -3.445 -9.135 4.617 1.00 50.45 O ATOM 766 CB ASN A 49 -2.360 -6.690 3.361 1.00 13.15 C ATOM 767 CG ASN A 49 -3.621 -5.920 3.704 1.00 73.31 C ATOM 768 OD1 ASN A 49 -3.777 -5.427 4.821 1.00 3.11 O ATOM 769 ND2 ASN A 49 -4.530 -5.815 2.741 1.00 3.20 N ATOM 0 H ASN A 49 0.091 -7.364 3.612 1.00 62.01 H new ATOM 0 HA ASN A 49 -2.117 -6.925 5.484 1.00 12.40 H new ATOM 0 HB2 ASN A 49 -1.617 -6.003 2.955 1.00 13.15 H new ATOM 0 HB3 ASN A 49 -2.582 -7.417 2.580 1.00 13.15 H new ATOM 0 HD21 ASN A 49 -5.399 -5.310 2.913 1.00 3.20 H new ATOM 0 HD22 ASN A 49 -4.359 -6.240 1.830 1.00 3.20 H new ATOM 776 N ASN A 50 -1.294 -9.792 4.588 1.00 1.30 N ATOM 777 CA ASN A 50 -1.614 -11.214 4.606 1.00 21.40 C ATOM 778 C ASN A 50 -2.316 -11.630 3.317 1.00 34.32 C ATOM 779 O ASN A 50 -2.749 -12.774 3.175 1.00 2.32 O ATOM 780 CB ASN A 50 -2.497 -11.545 5.811 1.00 51.40 C ATOM 781 CG ASN A 50 -3.403 -12.733 5.555 1.00 34.31 C ATOM 782 OD1 ASN A 50 -3.018 -13.881 5.777 1.00 65.13 O ATOM 783 ND2 ASN A 50 -4.616 -12.462 5.086 1.00 62.52 N ATOM 0 H ASN A 50 -0.295 -9.585 4.570 1.00 1.30 H new ATOM 0 HA ASN A 50 -0.680 -11.770 4.686 1.00 21.40 H new ATOM 0 HB2 ASN A 50 -1.865 -11.753 6.675 1.00 51.40 H new ATOM 0 HB3 ASN A 50 -3.105 -10.676 6.062 1.00 51.40 H new ATOM 0 HD21 ASN A 50 -5.270 -13.221 4.895 1.00 62.52 H new ATOM 0 HD22 ASN A 50 -4.893 -11.495 4.917 1.00 62.52 H new ATOM 790 N ALA A 51 -2.426 -10.694 2.381 1.00 42.24 N ATOM 791 CA ALA A 51 -3.073 -10.963 1.103 1.00 60.43 C ATOM 792 C ALA A 51 -2.065 -11.454 0.069 1.00 4.42 C ATOM 793 O ALA A 51 -0.920 -11.002 0.041 1.00 3.21 O ATOM 794 CB ALA A 51 -3.785 -9.717 0.598 1.00 1.14 C ATOM 0 H ALA A 51 -2.075 -9.742 2.484 1.00 42.24 H new ATOM 0 HA ALA A 51 -3.810 -11.752 1.257 1.00 60.43 H new ATOM 0 HB1 ALA A 51 -4.263 -9.933 -0.357 1.00 1.14 H new ATOM 0 HB2 ALA A 51 -4.541 -9.411 1.321 1.00 1.14 H new ATOM 0 HB3 ALA A 51 -3.062 -8.912 0.467 1.00 1.14 H new ATOM 800 N VAL A 52 -2.497 -12.381 -0.779 1.00 22.40 N ATOM 801 CA VAL A 52 -1.632 -12.933 -1.815 1.00 4.12 C ATOM 802 C VAL A 52 -1.573 -12.013 -3.029 1.00 41.11 C ATOM 803 O VAL A 52 -2.466 -11.193 -3.243 1.00 4.51 O ATOM 804 CB VAL A 52 -2.111 -14.326 -2.263 1.00 63.50 C ATOM 805 CG1 VAL A 52 -1.048 -15.009 -3.111 1.00 33.43 C ATOM 806 CG2 VAL A 52 -2.471 -15.179 -1.056 1.00 22.31 C ATOM 0 H VAL A 52 -3.441 -12.766 -0.769 1.00 22.40 H new ATOM 0 HA VAL A 52 -0.636 -13.022 -1.381 1.00 4.12 H new ATOM 0 HB VAL A 52 -3.006 -14.205 -2.873 1.00 63.50 H new ATOM 0 HG11 VAL A 52 -1.404 -15.992 -3.418 1.00 33.43 H new ATOM 0 HG12 VAL A 52 -0.844 -14.404 -3.995 1.00 33.43 H new ATOM 0 HG13 VAL A 52 -0.134 -15.120 -2.528 1.00 33.43 H new ATOM 0 HG21 VAL A 52 -2.808 -16.160 -1.391 1.00 22.31 H new ATOM 0 HG22 VAL A 52 -1.595 -15.294 -0.418 1.00 22.31 H new ATOM 0 HG23 VAL A 52 -3.269 -14.695 -0.493 1.00 22.31 H new ATOM 816 N ASP A 53 -0.516 -12.155 -3.822 1.00 34.53 N ATOM 817 CA ASP A 53 -0.341 -11.338 -5.017 1.00 33.13 C ATOM 818 C ASP A 53 -1.097 -11.936 -6.199 1.00 62.04 C ATOM 819 O ASP A 53 -0.593 -12.826 -6.886 1.00 51.50 O ATOM 820 CB ASP A 53 1.144 -11.207 -5.358 1.00 31.23 C ATOM 821 CG ASP A 53 2.039 -11.522 -4.176 1.00 24.24 C ATOM 822 OD1 ASP A 53 3.016 -12.280 -4.356 1.00 34.23 O ATOM 823 OD2 ASP A 53 1.765 -11.010 -3.071 1.00 15.04 O ATOM 0 H ASP A 53 0.232 -12.828 -3.658 1.00 34.53 H new ATOM 0 HA ASP A 53 -0.747 -10.347 -4.813 1.00 33.13 H new ATOM 0 HB2 ASP A 53 1.385 -11.879 -6.182 1.00 31.23 H new ATOM 0 HB3 ASP A 53 1.346 -10.193 -5.703 1.00 31.23 H new ATOM 828 N CYS A 54 -2.309 -11.443 -6.431 1.00 45.54 N ATOM 829 CA CYS A 54 -3.135 -11.928 -7.530 1.00 31.13 C ATOM 830 C CYS A 54 -4.258 -10.943 -7.842 1.00 33.42 C ATOM 831 O CYS A 54 -5.089 -10.641 -6.985 1.00 22.13 O ATOM 832 CB CYS A 54 -3.724 -13.298 -7.186 1.00 3.23 C ATOM 833 SG CYS A 54 -2.732 -14.704 -7.783 1.00 73.52 S ATOM 0 H CYS A 54 -2.741 -10.707 -5.872 1.00 45.54 H new ATOM 0 HA CYS A 54 -2.503 -12.023 -8.413 1.00 31.13 H new ATOM 0 HB2 CYS A 54 -3.830 -13.375 -6.104 1.00 3.23 H new ATOM 0 HB3 CYS A 54 -4.726 -13.368 -7.610 1.00 3.23 H new ATOM 838 N ASP A 55 -4.277 -10.447 -9.074 1.00 20.21 N ATOM 839 CA ASP A 55 -5.298 -9.498 -9.500 1.00 54.24 C ATOM 840 C ASP A 55 -4.987 -8.953 -10.891 1.00 0.33 C ATOM 841 O ASP A 55 -4.224 -9.555 -11.648 1.00 0.34 O ATOM 842 CB ASP A 55 -5.404 -8.346 -8.499 1.00 74.15 C ATOM 843 CG ASP A 55 -6.654 -8.435 -7.645 1.00 5.20 C ATOM 844 OD1 ASP A 55 -7.299 -9.504 -7.646 1.00 22.31 O ATOM 845 OD2 ASP A 55 -6.985 -7.435 -6.975 1.00 35.14 O ATOM 0 H ASP A 55 -3.597 -10.687 -9.795 1.00 20.21 H new ATOM 0 HA ASP A 55 -6.253 -10.023 -9.540 1.00 54.24 H new ATOM 0 HB2 ASP A 55 -4.526 -8.347 -7.854 1.00 74.15 H new ATOM 0 HB3 ASP A 55 -5.402 -7.399 -9.038 1.00 74.15 H new