USER MOD reduce.3.24.130724 H: found=0, std=0, add=341, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 341 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 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0.313 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot -170:sc= -1.8! USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0.12) USER MOD Single : A 25 GLN : amide:sc= -1.18 K(o=-1.2,f=-1.7) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= -0.0948 K(o=-0.095,f=-1.9!) USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 43 TYR OH : rot -116:sc= -7.11! USER MOD Single : A 46 SER OG : rot 56:sc= 1.33 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -3.465 7.188 -24.277 1.00 0.00 N ATOM 2 CA GLY A 1 -3.874 5.995 -23.413 1.00 0.00 C ATOM 3 C GLY A 1 -3.571 6.011 -21.952 1.00 0.00 C ATOM 4 O GLY A 1 -4.344 5.539 -21.142 1.00 0.00 O ATOM 0 H1 GLY A 1 -3.748 7.016 -25.263 1.00 0.00 H new ATOM 0 H2 GLY A 1 -3.934 8.047 -23.927 1.00 0.00 H new ATOM 0 H3 GLY A 1 -2.434 7.313 -24.230 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -4.951 5.866 -23.522 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -3.402 5.108 -23.835 1.00 0.00 H new ATOM 10 N GLU A 2 -2.441 6.547 -21.578 1.00 0.00 N ATOM 11 CA GLU A 2 -2.074 6.595 -20.143 1.00 0.00 C ATOM 12 C GLU A 2 -3.111 7.411 -19.368 1.00 0.00 C ATOM 13 O GLU A 2 -3.804 8.241 -19.923 1.00 0.00 O ATOM 14 CB GLU A 2 -0.702 7.250 -20.016 1.00 0.00 C ATOM 15 CG GLU A 2 -0.804 8.730 -20.392 1.00 0.00 C ATOM 16 CD GLU A 2 -0.710 9.587 -19.129 1.00 0.00 C ATOM 17 OE1 GLU A 2 -1.102 9.104 -18.079 1.00 0.00 O ATOM 18 OE2 GLU A 2 -0.249 10.712 -19.232 1.00 0.00 O ATOM 0 H GLU A 2 -1.755 6.955 -22.213 1.00 0.00 H new ATOM 0 HA GLU A 2 -2.046 5.586 -19.732 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -0.332 7.148 -18.996 1.00 0.00 H new ATOM 0 HB3 GLU A 2 0.014 6.747 -20.666 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -0.005 8.996 -21.084 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -1.747 8.921 -20.904 1.00 0.00 H new ATOM 25 N THR A 3 -3.222 7.182 -18.086 1.00 0.00 N ATOM 26 CA THR A 3 -4.214 7.943 -17.273 1.00 0.00 C ATOM 27 C THR A 3 -3.801 7.916 -15.805 1.00 0.00 C ATOM 28 O THR A 3 -2.681 7.594 -15.464 1.00 0.00 O ATOM 29 CB THR A 3 -5.595 7.305 -17.411 1.00 0.00 C ATOM 30 OG1 THR A 3 -6.558 8.119 -16.756 1.00 0.00 O ATOM 31 CG2 THR A 3 -5.583 5.914 -16.774 1.00 0.00 C ATOM 0 H THR A 3 -2.668 6.501 -17.567 1.00 0.00 H new ATOM 0 HA THR A 3 -4.249 8.973 -17.629 1.00 0.00 H new ATOM 0 HB THR A 3 -5.851 7.216 -18.467 1.00 0.00 H new ATOM 0 HG1 THR A 3 -7.445 7.712 -16.845 1.00 0.00 H new ATOM 0 HG21 THR A 3 -6.569 5.460 -16.873 1.00 0.00 H new ATOM 0 HG22 THR A 3 -4.844 5.290 -17.277 1.00 0.00 H new ATOM 0 HG23 THR A 3 -5.328 6.000 -15.718 1.00 0.00 H new ATOM 39 N ARG A 4 -4.709 8.250 -14.935 1.00 0.00 N ATOM 40 CA ARG A 4 -4.387 8.246 -13.480 1.00 0.00 C ATOM 41 C ARG A 4 -4.087 6.814 -13.033 1.00 0.00 C ATOM 42 O ARG A 4 -4.564 5.857 -13.608 1.00 0.00 O ATOM 43 CB ARG A 4 -5.580 8.796 -12.687 1.00 0.00 C ATOM 44 CG ARG A 4 -5.420 8.464 -11.198 1.00 0.00 C ATOM 45 CD ARG A 4 -6.103 7.127 -10.897 1.00 0.00 C ATOM 46 NE ARG A 4 -7.496 7.377 -10.431 1.00 0.00 N ATOM 47 CZ ARG A 4 -8.260 6.375 -10.094 1.00 0.00 C ATOM 48 NH1 ARG A 4 -8.633 5.505 -10.993 1.00 0.00 N ATOM 49 NH2 ARG A 4 -8.653 6.243 -8.856 1.00 0.00 N ATOM 0 H ARG A 4 -5.663 8.527 -15.167 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.515 8.874 -13.297 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -5.650 9.875 -12.822 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -6.508 8.367 -13.066 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -4.363 8.411 -10.938 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -5.859 9.254 -10.589 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -6.113 6.502 -11.790 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -5.544 6.584 -10.134 1.00 0.00 H new ATOM 0 HE ARG A 4 -7.852 8.331 -10.376 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -8.327 5.608 -11.961 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -9.230 4.722 -10.728 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -8.363 6.923 -8.153 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -9.250 5.460 -8.591 1.00 0.00 H new ATOM 63 N ALA A 5 -3.309 6.667 -11.999 1.00 0.00 N ATOM 64 CA ALA A 5 -2.978 5.320 -11.488 1.00 0.00 C ATOM 65 C ALA A 5 -2.891 5.415 -9.974 1.00 0.00 C ATOM 66 O ALA A 5 -1.886 5.798 -9.409 1.00 0.00 O ATOM 67 CB ALA A 5 -1.643 4.844 -12.063 1.00 0.00 C ATOM 0 H ALA A 5 -2.885 7.437 -11.482 1.00 0.00 H new ATOM 0 HA ALA A 5 -3.743 4.603 -11.786 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -1.414 3.851 -11.677 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -1.709 4.804 -13.150 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -0.854 5.537 -11.772 1.00 0.00 H new ATOM 73 N CYS A 6 -3.960 5.092 -9.326 1.00 0.00 N ATOM 74 CA CYS A 6 -4.006 5.175 -7.845 1.00 0.00 C ATOM 75 C CYS A 6 -4.667 3.913 -7.306 1.00 0.00 C ATOM 76 O CYS A 6 -4.010 3.052 -6.759 1.00 0.00 O ATOM 77 CB CYS A 6 -4.845 6.388 -7.450 1.00 0.00 C ATOM 78 SG CYS A 6 -3.811 7.871 -7.453 1.00 0.00 S ATOM 0 H CYS A 6 -4.822 4.767 -9.763 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.999 5.270 -7.438 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -5.675 6.510 -8.146 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -5.278 6.237 -6.461 1.00 0.00 H new ATOM 83 N GLY A 7 -5.948 3.763 -7.486 1.00 0.00 N ATOM 84 CA GLY A 7 -6.596 2.523 -7.007 1.00 0.00 C ATOM 85 C GLY A 7 -5.870 1.384 -7.694 1.00 0.00 C ATOM 86 O GLY A 7 -5.585 0.357 -7.109 1.00 0.00 O ATOM 0 H GLY A 7 -6.564 4.438 -7.939 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.521 2.437 -5.923 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.657 2.516 -7.255 1.00 0.00 H new ATOM 90 N ARG A 8 -5.535 1.589 -8.937 1.00 0.00 N ATOM 91 CA ARG A 8 -4.792 0.558 -9.689 1.00 0.00 C ATOM 92 C ARG A 8 -3.372 0.485 -9.125 1.00 0.00 C ATOM 93 O ARG A 8 -2.844 -0.576 -8.863 1.00 0.00 O ATOM 94 CB ARG A 8 -4.755 0.938 -11.174 1.00 0.00 C ATOM 95 CG ARG A 8 -3.601 0.214 -11.868 1.00 0.00 C ATOM 96 CD ARG A 8 -3.676 -1.281 -11.562 1.00 0.00 C ATOM 97 NE ARG A 8 -4.006 -2.028 -12.808 1.00 0.00 N ATOM 98 CZ ARG A 8 -3.377 -3.135 -13.092 1.00 0.00 C ATOM 99 NH1 ARG A 8 -2.076 -3.190 -12.998 1.00 0.00 N ATOM 100 NH2 ARG A 8 -4.049 -4.188 -13.472 1.00 0.00 N ATOM 0 H ARG A 8 -5.749 2.436 -9.463 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.278 -0.413 -9.591 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -5.700 0.674 -11.649 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.635 2.016 -11.280 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -3.650 0.378 -12.944 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -2.648 0.618 -11.527 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -2.725 -1.628 -11.158 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -4.433 -1.470 -10.801 1.00 0.00 H new ATOM 0 HE ARG A 8 -4.724 -1.674 -13.440 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -1.551 -2.367 -12.702 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -1.585 -4.056 -13.220 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -5.065 -4.145 -13.547 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -3.558 -5.054 -13.694 1.00 0.00 H new ATOM 114 N LYS A 9 -2.762 1.618 -8.925 1.00 0.00 N ATOM 115 CA LYS A 9 -1.385 1.644 -8.367 1.00 0.00 C ATOM 116 C LYS A 9 -1.338 0.803 -7.095 1.00 0.00 C ATOM 117 O LYS A 9 -0.350 0.160 -6.798 1.00 0.00 O ATOM 118 CB LYS A 9 -1.024 3.083 -8.016 1.00 0.00 C ATOM 119 CG LYS A 9 -0.069 3.650 -9.066 1.00 0.00 C ATOM 120 CD LYS A 9 1.343 3.123 -8.804 1.00 0.00 C ATOM 121 CE LYS A 9 1.769 3.496 -7.383 1.00 0.00 C ATOM 122 NZ LYS A 9 3.206 3.892 -7.383 1.00 0.00 N ATOM 0 H LYS A 9 -3.163 2.534 -9.126 1.00 0.00 H new ATOM 0 HA LYS A 9 -0.684 1.245 -9.100 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -1.927 3.692 -7.966 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.559 3.121 -7.031 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.397 3.363 -10.065 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -0.075 4.739 -9.029 1.00 0.00 H new ATOM 0 HD2 LYS A 9 1.368 2.041 -8.931 1.00 0.00 H new ATOM 0 HD3 LYS A 9 2.041 3.545 -9.527 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.155 4.316 -7.011 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.613 2.651 -6.712 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 3.496 4.146 -6.417 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 3.785 3.097 -7.721 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 3.341 4.710 -8.011 1.00 0.00 H new ATOM 136 N LEU A 10 -2.397 0.812 -6.334 1.00 0.00 N ATOM 137 CA LEU A 10 -2.415 0.031 -5.077 1.00 0.00 C ATOM 138 C LEU A 10 -2.509 -1.455 -5.404 1.00 0.00 C ATOM 139 O LEU A 10 -1.759 -2.262 -4.894 1.00 0.00 O ATOM 140 CB LEU A 10 -3.628 0.460 -4.253 1.00 0.00 C ATOM 141 CG LEU A 10 -3.284 1.701 -3.421 1.00 0.00 C ATOM 142 CD1 LEU A 10 -1.951 1.496 -2.701 1.00 0.00 C ATOM 143 CD2 LEU A 10 -3.178 2.917 -4.343 1.00 0.00 C ATOM 0 H LEU A 10 -3.252 1.331 -6.534 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.502 0.211 -4.509 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.468 0.676 -4.913 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.938 -0.353 -3.597 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.069 1.864 -2.682 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.715 2.383 -2.113 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.023 0.631 -2.041 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.163 1.328 -3.435 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.933 3.801 -3.753 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.395 2.746 -5.082 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -4.130 3.072 -4.851 1.00 0.00 H new ATOM 155 N ILE A 11 -3.417 -1.826 -6.258 1.00 0.00 N ATOM 156 CA ILE A 11 -3.543 -3.256 -6.620 1.00 0.00 C ATOM 157 C ILE A 11 -2.372 -3.634 -7.521 1.00 0.00 C ATOM 158 O ILE A 11 -2.061 -4.795 -7.700 1.00 0.00 O ATOM 159 CB ILE A 11 -4.848 -3.466 -7.374 1.00 0.00 C ATOM 160 CG1 ILE A 11 -4.862 -4.859 -7.999 1.00 0.00 C ATOM 161 CG2 ILE A 11 -4.947 -2.423 -8.481 1.00 0.00 C ATOM 162 CD1 ILE A 11 -4.457 -5.902 -6.957 1.00 0.00 C ATOM 0 H ILE A 11 -4.076 -1.199 -6.720 1.00 0.00 H new ATOM 0 HA ILE A 11 -3.538 -3.874 -5.722 1.00 0.00 H new ATOM 0 HB ILE A 11 -5.689 -3.369 -6.687 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -5.857 -5.084 -8.384 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -4.177 -4.894 -8.846 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -5.878 -2.562 -9.030 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -4.929 -1.425 -8.043 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -4.104 -2.535 -9.163 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.469 -6.893 -7.410 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.453 -5.682 -6.593 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -5.159 -5.875 -6.124 1.00 0.00 H new ATOM 174 N SER A 12 -1.723 -2.658 -8.095 1.00 0.00 N ATOM 175 CA SER A 12 -0.573 -2.953 -8.992 1.00 0.00 C ATOM 176 C SER A 12 0.661 -3.280 -8.153 1.00 0.00 C ATOM 177 O SER A 12 1.233 -4.347 -8.260 1.00 0.00 O ATOM 178 CB SER A 12 -0.281 -1.734 -9.866 1.00 0.00 C ATOM 179 OG SER A 12 -0.666 -2.011 -11.206 1.00 0.00 O ATOM 0 H SER A 12 -1.941 -1.668 -7.980 1.00 0.00 H new ATOM 0 HA SER A 12 -0.819 -3.806 -9.625 1.00 0.00 H new ATOM 0 HB2 SER A 12 -0.824 -0.866 -9.492 1.00 0.00 H new ATOM 0 HB3 SER A 12 0.780 -1.488 -9.824 1.00 0.00 H new ATOM 0 HG SER A 12 -0.338 -1.299 -11.794 1.00 0.00 H new ATOM 185 N LEU A 13 1.086 -2.370 -7.322 1.00 0.00 N ATOM 186 CA LEU A 13 2.284 -2.634 -6.492 1.00 0.00 C ATOM 187 C LEU A 13 2.025 -3.836 -5.577 1.00 0.00 C ATOM 188 O LEU A 13 2.917 -4.613 -5.303 1.00 0.00 O ATOM 189 CB LEU A 13 2.632 -1.372 -5.683 1.00 0.00 C ATOM 190 CG LEU A 13 2.015 -1.416 -4.281 1.00 0.00 C ATOM 191 CD1 LEU A 13 2.651 -0.326 -3.416 1.00 0.00 C ATOM 192 CD2 LEU A 13 0.507 -1.172 -4.377 1.00 0.00 C ATOM 0 H LEU A 13 0.653 -1.457 -7.185 1.00 0.00 H new ATOM 0 HA LEU A 13 3.135 -2.876 -7.129 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.715 -1.277 -5.602 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.273 -0.489 -6.212 1.00 0.00 H new ATOM 0 HG LEU A 13 2.196 -2.393 -3.834 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.215 -0.353 -2.417 1.00 0.00 H new ATOM 0 HD12 LEU A 13 3.725 -0.496 -3.348 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.466 0.650 -3.866 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.069 -1.204 -3.379 1.00 0.00 H new ATOM 0 HD22 LEU A 13 0.324 -0.194 -4.823 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.052 -1.944 -4.997 1.00 0.00 H new ATOM 204 N VAL A 14 0.818 -4.002 -5.105 1.00 0.00 N ATOM 205 CA VAL A 14 0.542 -5.165 -4.214 1.00 0.00 C ATOM 206 C VAL A 14 0.479 -6.439 -5.039 1.00 0.00 C ATOM 207 O VAL A 14 0.914 -7.483 -4.600 1.00 0.00 O ATOM 208 CB VAL A 14 -0.770 -4.981 -3.468 1.00 0.00 C ATOM 209 CG1 VAL A 14 -0.669 -3.755 -2.575 1.00 0.00 C ATOM 210 CG2 VAL A 14 -1.902 -4.801 -4.465 1.00 0.00 C ATOM 0 H VAL A 14 0.022 -3.392 -5.294 1.00 0.00 H new ATOM 0 HA VAL A 14 1.349 -5.235 -3.485 1.00 0.00 H new ATOM 0 HB VAL A 14 -0.971 -5.860 -2.856 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -1.607 -3.618 -2.037 1.00 0.00 H new ATOM 0 HG12 VAL A 14 0.142 -3.892 -1.860 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.469 -2.875 -3.186 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.842 -4.669 -3.929 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -1.709 -3.922 -5.080 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -1.969 -5.682 -5.103 1.00 0.00 H new ATOM 220 N MET A 15 -0.046 -6.385 -6.232 1.00 0.00 N ATOM 221 CA MET A 15 -0.097 -7.622 -7.035 1.00 0.00 C ATOM 222 C MET A 15 1.288 -8.262 -7.009 1.00 0.00 C ATOM 223 O MET A 15 1.439 -9.460 -7.152 1.00 0.00 O ATOM 224 CB MET A 15 -0.515 -7.293 -8.466 1.00 0.00 C ATOM 225 CG MET A 15 0.655 -6.663 -9.218 1.00 0.00 C ATOM 226 SD MET A 15 1.292 -7.837 -10.439 1.00 0.00 S ATOM 227 CE MET A 15 0.329 -7.243 -11.852 1.00 0.00 C ATOM 0 H MET A 15 -0.433 -5.551 -6.673 1.00 0.00 H new ATOM 0 HA MET A 15 -0.829 -8.317 -6.623 1.00 0.00 H new ATOM 0 HB2 MET A 15 -0.841 -8.199 -8.976 1.00 0.00 H new ATOM 0 HB3 MET A 15 -1.364 -6.609 -8.458 1.00 0.00 H new ATOM 0 HG2 MET A 15 0.332 -5.747 -9.713 1.00 0.00 H new ATOM 0 HG3 MET A 15 1.444 -6.386 -8.518 1.00 0.00 H new ATOM 0 HE1 MET A 15 0.570 -7.839 -12.733 1.00 0.00 H new ATOM 0 HE2 MET A 15 -0.735 -7.335 -11.632 1.00 0.00 H new ATOM 0 HE3 MET A 15 0.571 -6.198 -12.044 1.00 0.00 H new ATOM 237 N ALA A 16 2.297 -7.464 -6.798 1.00 0.00 N ATOM 238 CA ALA A 16 3.679 -8.006 -6.730 1.00 0.00 C ATOM 239 C ALA A 16 4.027 -8.299 -5.268 1.00 0.00 C ATOM 240 O ALA A 16 4.878 -9.116 -4.975 1.00 0.00 O ATOM 241 CB ALA A 16 4.660 -6.975 -7.294 1.00 0.00 C ATOM 0 H ALA A 16 2.222 -6.455 -6.669 1.00 0.00 H new ATOM 0 HA ALA A 16 3.746 -8.923 -7.315 1.00 0.00 H new ATOM 0 HB1 ALA A 16 5.674 -7.372 -7.244 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.405 -6.760 -8.332 1.00 0.00 H new ATOM 0 HB3 ALA A 16 4.601 -6.058 -6.708 1.00 0.00 H new ATOM 247 N VAL A 17 3.376 -7.638 -4.345 1.00 0.00 N ATOM 248 CA VAL A 17 3.672 -7.882 -2.907 1.00 0.00 C ATOM 249 C VAL A 17 2.761 -9.000 -2.396 1.00 0.00 C ATOM 250 O VAL A 17 3.158 -9.833 -1.605 1.00 0.00 O ATOM 251 CB VAL A 17 3.451 -6.591 -2.103 1.00 0.00 C ATOM 252 CG1 VAL A 17 3.812 -5.376 -2.962 1.00 0.00 C ATOM 253 CG2 VAL A 17 1.989 -6.479 -1.656 1.00 0.00 C ATOM 0 H VAL A 17 2.654 -6.941 -4.528 1.00 0.00 H new ATOM 0 HA VAL A 17 4.712 -8.185 -2.786 1.00 0.00 H new ATOM 0 HB VAL A 17 4.090 -6.621 -1.221 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.653 -4.464 -2.387 1.00 0.00 H new ATOM 0 HG12 VAL A 17 4.858 -5.439 -3.261 1.00 0.00 H new ATOM 0 HG13 VAL A 17 3.182 -5.359 -3.851 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.852 -5.559 -1.088 1.00 0.00 H new ATOM 0 HG22 VAL A 17 1.341 -6.465 -2.532 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.734 -7.334 -1.029 1.00 0.00 H new ATOM 263 N CYS A 18 1.543 -9.023 -2.858 1.00 0.00 N ATOM 264 CA CYS A 18 0.596 -10.082 -2.426 1.00 0.00 C ATOM 265 C CYS A 18 0.726 -11.265 -3.392 1.00 0.00 C ATOM 266 O CYS A 18 1.097 -12.354 -3.003 1.00 0.00 O ATOM 267 CB CYS A 18 -0.828 -9.509 -2.435 1.00 0.00 C ATOM 268 SG CYS A 18 -0.828 -7.951 -1.500 1.00 0.00 S ATOM 0 H CYS A 18 1.162 -8.348 -3.521 1.00 0.00 H new ATOM 0 HA CYS A 18 0.820 -10.425 -1.416 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.160 -9.337 -3.459 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.525 -10.219 -1.989 1.00 0.00 H new ATOM 273 N GLY A 19 0.450 -11.058 -4.654 1.00 0.00 N ATOM 274 CA GLY A 19 0.590 -12.172 -5.640 1.00 0.00 C ATOM 275 C GLY A 19 -0.712 -12.960 -5.717 1.00 0.00 C ATOM 276 O GLY A 19 -0.998 -13.618 -6.696 1.00 0.00 O ATOM 0 H GLY A 19 0.135 -10.170 -5.044 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.842 -11.771 -6.622 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.407 -12.830 -5.345 1.00 0.00 H new ATOM 280 N ASP A 20 -1.506 -12.886 -4.694 1.00 0.00 N ATOM 281 CA ASP A 20 -2.800 -13.616 -4.702 1.00 0.00 C ATOM 282 C ASP A 20 -3.922 -12.589 -4.698 1.00 0.00 C ATOM 283 O ASP A 20 -5.046 -12.883 -4.342 1.00 0.00 O ATOM 284 CB ASP A 20 -2.901 -14.497 -3.455 1.00 0.00 C ATOM 285 CG ASP A 20 -2.801 -13.622 -2.204 1.00 0.00 C ATOM 286 OD1 ASP A 20 -1.835 -12.885 -2.096 1.00 0.00 O ATOM 287 OD2 ASP A 20 -3.694 -13.704 -1.377 1.00 0.00 O ATOM 0 H ASP A 20 -1.316 -12.350 -3.848 1.00 0.00 H new ATOM 0 HA ASP A 20 -2.872 -14.250 -5.586 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -3.845 -15.041 -3.457 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -2.104 -15.241 -3.456 1.00 0.00 H new ATOM 292 N LEU A 21 -3.609 -11.381 -5.097 1.00 0.00 N ATOM 293 CA LEU A 21 -4.606 -10.301 -5.135 1.00 0.00 C ATOM 294 C LEU A 21 -5.595 -10.461 -3.997 1.00 0.00 C ATOM 295 O LEU A 21 -6.782 -10.648 -4.179 1.00 0.00 O ATOM 296 CB LEU A 21 -5.295 -10.322 -6.457 1.00 0.00 C ATOM 297 CG LEU A 21 -5.430 -8.884 -6.878 1.00 0.00 C ATOM 298 CD1 LEU A 21 -5.249 -8.778 -8.368 1.00 0.00 C ATOM 299 CD2 LEU A 21 -6.796 -8.397 -6.470 1.00 0.00 C ATOM 0 H LEU A 21 -2.676 -11.105 -5.403 1.00 0.00 H new ATOM 0 HA LEU A 21 -4.113 -9.337 -5.010 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -4.719 -10.890 -7.188 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -6.272 -10.799 -6.380 1.00 0.00 H new ATOM 0 HG LEU A 21 -4.669 -8.270 -6.398 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -5.347 -7.736 -8.673 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -4.260 -9.145 -8.641 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -6.009 -9.376 -8.870 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -6.914 -7.355 -6.767 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -7.559 -9.002 -6.959 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -6.904 -8.481 -5.389 1.00 0.00 H new ATOM 311 N CYS A 22 -5.074 -10.391 -2.827 1.00 0.00 N ATOM 312 CA CYS A 22 -5.891 -10.535 -1.593 1.00 0.00 C ATOM 313 C CYS A 22 -7.269 -9.889 -1.769 1.00 0.00 C ATOM 314 O CYS A 22 -8.288 -10.523 -1.577 1.00 0.00 O ATOM 315 CB CYS A 22 -5.165 -9.835 -0.449 1.00 0.00 C ATOM 316 SG CYS A 22 -5.851 -10.387 1.133 1.00 0.00 S ATOM 0 H CYS A 22 -4.081 -10.235 -2.656 1.00 0.00 H new ATOM 0 HA CYS A 22 -6.028 -11.596 -1.382 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.099 -10.057 -0.492 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -5.270 -8.754 -0.545 1.00 0.00 H new ATOM 321 N ASN A 23 -7.307 -8.629 -2.110 1.00 0.00 N ATOM 322 CA ASN A 23 -8.619 -7.936 -2.270 1.00 0.00 C ATOM 323 C ASN A 23 -8.373 -6.430 -2.440 1.00 0.00 C ATOM 324 O ASN A 23 -8.069 -5.745 -1.483 1.00 0.00 O ATOM 325 CB ASN A 23 -9.474 -8.161 -1.020 1.00 0.00 C ATOM 326 CG ASN A 23 -10.901 -8.523 -1.435 1.00 0.00 C ATOM 327 OD1 ASN A 23 -11.204 -9.676 -1.672 1.00 0.00 O ATOM 328 ND2 ASN A 23 -11.797 -7.579 -1.535 1.00 0.00 N ATOM 0 H ASN A 23 -6.486 -8.049 -2.285 1.00 0.00 H new ATOM 0 HA ASN A 23 -9.136 -8.333 -3.144 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -9.047 -8.960 -0.413 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -9.480 -7.262 -0.404 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -12.751 -7.809 -1.812 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -11.543 -6.611 -1.336 1.00 0.00 H new ATOM 335 N PRO A 24 -8.503 -5.962 -3.653 1.00 0.00 N ATOM 336 CA PRO A 24 -8.292 -4.546 -3.985 1.00 0.00 C ATOM 337 C PRO A 24 -9.556 -3.734 -3.690 1.00 0.00 C ATOM 338 O PRO A 24 -10.329 -3.427 -4.575 1.00 0.00 O ATOM 339 CB PRO A 24 -8.000 -4.577 -5.487 1.00 0.00 C ATOM 340 CG PRO A 24 -8.611 -5.893 -6.025 1.00 0.00 C ATOM 341 CD PRO A 24 -8.870 -6.799 -4.808 1.00 0.00 C ATOM 0 HA PRO A 24 -7.493 -4.081 -3.407 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -8.439 -3.713 -5.986 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -6.927 -4.542 -5.675 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -9.538 -5.696 -6.563 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -7.931 -6.375 -6.727 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -9.913 -7.112 -4.758 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -8.267 -7.706 -4.851 1.00 0.00 H new ATOM 349 N GLN A 25 -9.769 -3.385 -2.452 1.00 0.00 N ATOM 350 CA GLN A 25 -10.975 -2.597 -2.099 1.00 0.00 C ATOM 351 C GLN A 25 -11.071 -1.372 -3.012 1.00 0.00 C ATOM 352 O GLN A 25 -10.082 -0.735 -3.316 1.00 0.00 O ATOM 353 CB GLN A 25 -10.862 -2.146 -0.643 1.00 0.00 C ATOM 354 CG GLN A 25 -10.323 -3.295 0.211 1.00 0.00 C ATOM 355 CD GLN A 25 -11.028 -3.295 1.568 1.00 0.00 C ATOM 356 OE1 GLN A 25 -10.629 -2.587 2.472 1.00 0.00 O ATOM 357 NE2 GLN A 25 -12.067 -4.064 1.752 1.00 0.00 N ATOM 0 H GLN A 25 -9.156 -3.614 -1.669 1.00 0.00 H new ATOM 0 HA GLN A 25 -11.868 -3.208 -2.227 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -10.200 -1.283 -0.570 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -11.838 -1.831 -0.273 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -10.486 -4.246 -0.296 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -9.247 -3.187 0.348 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -12.402 -4.658 0.994 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -12.543 -4.070 2.654 1.00 0.00 H new ATOM 366 N GLU A 26 -12.252 -1.040 -3.455 1.00 0.00 N ATOM 367 CA GLU A 26 -12.404 0.142 -4.351 1.00 0.00 C ATOM 368 C GLU A 26 -13.205 1.232 -3.634 1.00 0.00 C ATOM 369 O GLU A 26 -14.180 1.740 -4.150 1.00 0.00 O ATOM 370 CB GLU A 26 -13.138 -0.275 -5.626 1.00 0.00 C ATOM 371 CG GLU A 26 -12.244 -0.006 -6.837 1.00 0.00 C ATOM 372 CD GLU A 26 -12.363 1.463 -7.245 1.00 0.00 C ATOM 373 OE1 GLU A 26 -13.461 1.879 -7.575 1.00 0.00 O ATOM 374 OE2 GLU A 26 -11.353 2.148 -7.220 1.00 0.00 O ATOM 0 H GLU A 26 -13.117 -1.534 -3.236 1.00 0.00 H new ATOM 0 HA GLU A 26 -11.418 0.529 -4.609 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -13.398 -1.332 -5.580 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -14.072 0.279 -5.719 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -11.208 -0.245 -6.597 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -12.535 -0.649 -7.667 1.00 0.00 H new ATOM 381 N GLY A 27 -12.797 1.597 -2.450 1.00 0.00 N ATOM 382 CA GLY A 27 -13.529 2.659 -1.701 1.00 0.00 C ATOM 383 C GLY A 27 -12.733 3.963 -1.771 1.00 0.00 C ATOM 384 O GLY A 27 -12.903 4.850 -0.959 1.00 0.00 O ATOM 0 H GLY A 27 -11.988 1.206 -1.968 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -14.522 2.802 -2.127 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -13.667 2.359 -0.662 1.00 0.00 H new ATOM 388 N LYS A 28 -11.864 4.080 -2.736 1.00 0.00 N ATOM 389 CA LYS A 28 -11.046 5.318 -2.869 1.00 0.00 C ATOM 390 C LYS A 28 -10.569 5.772 -1.491 1.00 0.00 C ATOM 391 O LYS A 28 -10.682 6.927 -1.132 1.00 0.00 O ATOM 392 CB LYS A 28 -11.883 6.423 -3.511 1.00 0.00 C ATOM 393 CG LYS A 28 -11.042 7.140 -4.569 1.00 0.00 C ATOM 394 CD LYS A 28 -9.673 7.490 -3.981 1.00 0.00 C ATOM 395 CE LYS A 28 -9.188 8.816 -4.568 1.00 0.00 C ATOM 396 NZ LYS A 28 -8.405 8.553 -5.808 1.00 0.00 N ATOM 0 H LYS A 28 -11.684 3.367 -3.443 1.00 0.00 H new ATOM 0 HA LYS A 28 -10.181 5.109 -3.499 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -12.778 6.000 -3.966 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -12.216 7.131 -2.752 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -10.921 6.504 -5.446 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -11.550 8.046 -4.900 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -9.740 7.564 -2.896 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -8.957 6.699 -4.203 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -10.039 9.460 -4.792 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -8.571 9.344 -3.841 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -8.075 9.455 -6.208 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -7.586 7.954 -5.581 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -9.007 8.066 -6.502 1.00 0.00 H new ATOM 410 N ASP A 29 -10.025 4.874 -0.722 1.00 0.00 N ATOM 411 CA ASP A 29 -9.528 5.253 0.629 1.00 0.00 C ATOM 412 C ASP A 29 -8.046 4.894 0.731 1.00 0.00 C ATOM 413 O ASP A 29 -7.192 5.755 0.787 1.00 0.00 O ATOM 414 CB ASP A 29 -10.319 4.497 1.697 1.00 0.00 C ATOM 415 CG ASP A 29 -11.539 5.325 2.108 1.00 0.00 C ATOM 416 OD1 ASP A 29 -11.386 6.522 2.286 1.00 0.00 O ATOM 417 OD2 ASP A 29 -12.607 4.749 2.235 1.00 0.00 O ATOM 0 H ASP A 29 -9.902 3.892 -0.970 1.00 0.00 H new ATOM 0 HA ASP A 29 -9.657 6.324 0.784 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -10.636 3.528 1.312 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -9.688 4.304 2.564 1.00 0.00 H new ATOM 422 N ILE A 30 -7.730 3.629 0.738 1.00 0.00 N ATOM 423 CA ILE A 30 -6.305 3.225 0.819 1.00 0.00 C ATOM 424 C ILE A 30 -5.560 3.806 -0.381 1.00 0.00 C ATOM 425 O ILE A 30 -4.421 4.219 -0.287 1.00 0.00 O ATOM 426 CB ILE A 30 -6.208 1.701 0.796 1.00 0.00 C ATOM 427 CG1 ILE A 30 -7.272 1.126 -0.143 1.00 0.00 C ATOM 428 CG2 ILE A 30 -6.420 1.148 2.205 1.00 0.00 C ATOM 429 CD1 ILE A 30 -6.623 0.107 -1.081 1.00 0.00 C ATOM 0 H ILE A 30 -8.399 2.860 0.691 1.00 0.00 H new ATOM 0 HA ILE A 30 -5.863 3.598 1.743 1.00 0.00 H new ATOM 0 HB ILE A 30 -5.219 1.414 0.439 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -8.065 0.652 0.435 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -7.734 1.926 -0.721 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -6.350 0.060 2.183 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -5.656 1.548 2.872 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -7.406 1.441 2.566 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -7.379 -0.304 -1.751 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -5.845 0.596 -1.668 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -6.182 -0.698 -0.494 1.00 0.00 H new ATOM 441 N ALA A 31 -6.206 3.835 -1.506 1.00 0.00 N ATOM 442 CA ALA A 31 -5.563 4.380 -2.734 1.00 0.00 C ATOM 443 C ALA A 31 -5.654 5.907 -2.742 1.00 0.00 C ATOM 444 O ALA A 31 -5.141 6.560 -3.628 1.00 0.00 O ATOM 445 CB ALA A 31 -6.279 3.826 -3.966 1.00 0.00 C ATOM 0 H ALA A 31 -7.162 3.502 -1.633 1.00 0.00 H new ATOM 0 HA ALA A 31 -4.514 4.085 -2.749 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -5.812 4.222 -4.867 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -6.209 2.738 -3.969 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -7.328 4.122 -3.941 1.00 0.00 H new ATOM 451 N THR A 32 -6.305 6.486 -1.770 1.00 0.00 N ATOM 452 CA THR A 32 -6.419 7.973 -1.747 1.00 0.00 C ATOM 453 C THR A 32 -5.141 8.571 -1.156 1.00 0.00 C ATOM 454 O THR A 32 -4.853 9.739 -1.328 1.00 0.00 O ATOM 455 CB THR A 32 -7.631 8.388 -0.905 1.00 0.00 C ATOM 456 OG1 THR A 32 -7.996 9.721 -1.235 1.00 0.00 O ATOM 457 CG2 THR A 32 -7.288 8.308 0.584 1.00 0.00 C ATOM 0 H THR A 32 -6.759 5.999 -0.997 1.00 0.00 H new ATOM 0 HA THR A 32 -6.553 8.343 -2.763 1.00 0.00 H new ATOM 0 HB THR A 32 -8.461 7.714 -1.115 1.00 0.00 H new ATOM 0 HG1 THR A 32 -8.772 9.990 -0.700 1.00 0.00 H new ATOM 0 HG21 THR A 32 -8.155 8.605 1.174 1.00 0.00 H new ATOM 0 HG22 THR A 32 -7.009 7.286 0.839 1.00 0.00 H new ATOM 0 HG23 THR A 32 -6.455 8.977 0.802 1.00 0.00 H new ATOM 465 N GLU A 33 -4.377 7.779 -0.459 1.00 0.00 N ATOM 466 CA GLU A 33 -3.120 8.297 0.146 1.00 0.00 C ATOM 467 C GLU A 33 -1.915 7.779 -0.643 1.00 0.00 C ATOM 468 O GLU A 33 -0.922 8.463 -0.801 1.00 0.00 O ATOM 469 CB GLU A 33 -3.019 7.819 1.595 1.00 0.00 C ATOM 470 CG GLU A 33 -3.030 6.288 1.630 1.00 0.00 C ATOM 471 CD GLU A 33 -2.882 5.809 3.075 1.00 0.00 C ATOM 472 OE1 GLU A 33 -3.727 6.157 3.884 1.00 0.00 O ATOM 473 OE2 GLU A 33 -1.925 5.103 3.349 1.00 0.00 O ATOM 0 H GLU A 33 -4.569 6.793 -0.282 1.00 0.00 H new ATOM 0 HA GLU A 33 -3.129 9.387 0.118 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -2.104 8.197 2.051 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -3.852 8.213 2.178 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -3.960 5.911 1.204 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -2.217 5.894 1.020 1.00 0.00 H new ATOM 480 N CYS A 34 -1.990 6.570 -1.126 1.00 0.00 N ATOM 481 CA CYS A 34 -0.855 5.996 -1.887 1.00 0.00 C ATOM 482 C CYS A 34 -0.835 6.557 -3.314 1.00 0.00 C ATOM 483 O CYS A 34 0.001 6.199 -4.118 1.00 0.00 O ATOM 484 CB CYS A 34 -1.020 4.479 -1.924 1.00 0.00 C ATOM 485 SG CYS A 34 -0.597 3.791 -0.304 1.00 0.00 S ATOM 0 H CYS A 34 -2.796 5.954 -1.023 1.00 0.00 H new ATOM 0 HA CYS A 34 0.086 6.259 -1.404 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.046 4.220 -2.185 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.377 4.050 -2.693 1.00 0.00 H new ATOM 490 N CYS A 35 -1.739 7.445 -3.631 1.00 0.00 N ATOM 491 CA CYS A 35 -1.754 8.036 -5.001 1.00 0.00 C ATOM 492 C CYS A 35 -0.338 8.481 -5.358 1.00 0.00 C ATOM 493 O CYS A 35 0.032 8.561 -6.514 1.00 0.00 O ATOM 494 CB CYS A 35 -2.682 9.254 -5.018 1.00 0.00 C ATOM 495 SG CYS A 35 -4.282 8.791 -5.719 1.00 0.00 S ATOM 0 H CYS A 35 -2.466 7.786 -3.002 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.108 7.298 -5.720 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -2.815 9.636 -4.006 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.235 10.056 -5.606 1.00 0.00 H new ATOM 500 N GLY A 36 0.455 8.772 -4.366 1.00 0.00 N ATOM 501 CA GLY A 36 1.853 9.217 -4.627 1.00 0.00 C ATOM 502 C GLY A 36 2.314 10.121 -3.483 1.00 0.00 C ATOM 503 O GLY A 36 2.980 11.115 -3.694 1.00 0.00 O ATOM 0 H GLY A 36 0.195 8.721 -3.381 1.00 0.00 H new ATOM 0 HA2 GLY A 36 2.512 8.353 -4.712 1.00 0.00 H new ATOM 0 HA3 GLY A 36 1.906 9.753 -5.574 1.00 0.00 H new ATOM 507 N ASN A 37 1.960 9.787 -2.272 1.00 0.00 N ATOM 508 CA ASN A 37 2.373 10.627 -1.114 1.00 0.00 C ATOM 509 C ASN A 37 2.826 9.727 0.038 1.00 0.00 C ATOM 510 O ASN A 37 3.873 9.930 0.622 1.00 0.00 O ATOM 511 CB ASN A 37 1.186 11.478 -0.658 1.00 0.00 C ATOM 512 CG ASN A 37 1.697 12.733 0.052 1.00 0.00 C ATOM 513 OD1 ASN A 37 2.879 12.865 0.301 1.00 0.00 O ATOM 514 ND2 ASN A 37 0.850 13.666 0.390 1.00 0.00 N ATOM 0 H ASN A 37 1.402 8.967 -2.035 1.00 0.00 H new ATOM 0 HA ASN A 37 3.197 11.276 -1.411 1.00 0.00 H new ATOM 0 HB2 ASN A 37 0.575 11.757 -1.516 1.00 0.00 H new ATOM 0 HB3 ASN A 37 0.549 10.902 0.013 1.00 0.00 H new ATOM 0 HD21 ASN A 37 1.180 14.507 0.864 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -0.142 13.554 0.181 1.00 0.00 H new ATOM 521 N GLN A 38 2.048 8.735 0.371 1.00 0.00 N ATOM 522 CA GLN A 38 2.436 7.825 1.485 1.00 0.00 C ATOM 523 C GLN A 38 2.058 6.385 1.129 1.00 0.00 C ATOM 524 O GLN A 38 1.091 6.141 0.435 1.00 0.00 O ATOM 525 CB GLN A 38 1.706 8.244 2.763 1.00 0.00 C ATOM 526 CG GLN A 38 2.519 9.319 3.486 1.00 0.00 C ATOM 527 CD GLN A 38 1.844 9.665 4.812 1.00 0.00 C ATOM 528 OE1 GLN A 38 1.980 8.947 5.783 1.00 0.00 O ATOM 529 NE2 GLN A 38 1.117 10.746 4.898 1.00 0.00 N ATOM 0 H GLN A 38 1.160 8.515 -0.080 1.00 0.00 H new ATOM 0 HA GLN A 38 3.513 7.886 1.644 1.00 0.00 H new ATOM 0 HB2 GLN A 38 0.714 8.625 2.520 1.00 0.00 H new ATOM 0 HB3 GLN A 38 1.565 7.381 3.413 1.00 0.00 H new ATOM 0 HG2 GLN A 38 3.534 8.963 3.665 1.00 0.00 H new ATOM 0 HG3 GLN A 38 2.598 10.210 2.863 1.00 0.00 H new ATOM 0 HE21 GLN A 38 1.002 11.349 4.084 1.00 0.00 H new ATOM 0 HE22 GLN A 38 0.664 10.987 5.779 1.00 0.00 H new ATOM 538 N CYS A 39 2.813 5.430 1.600 1.00 0.00 N ATOM 539 CA CYS A 39 2.499 4.007 1.290 1.00 0.00 C ATOM 540 C CYS A 39 3.598 3.111 1.864 1.00 0.00 C ATOM 541 O CYS A 39 4.770 3.421 1.784 1.00 0.00 O ATOM 542 CB CYS A 39 2.426 3.819 -0.228 1.00 0.00 C ATOM 543 SG CYS A 39 1.067 2.697 -0.640 1.00 0.00 S ATOM 0 H CYS A 39 3.635 5.575 2.187 1.00 0.00 H new ATOM 0 HA CYS A 39 1.540 3.739 1.734 1.00 0.00 H new ATOM 0 HB2 CYS A 39 2.276 4.782 -0.716 1.00 0.00 H new ATOM 0 HB3 CYS A 39 3.368 3.416 -0.600 1.00 0.00 H new ATOM 548 N SER A 40 3.231 2.002 2.447 1.00 0.00 N ATOM 549 CA SER A 40 4.258 1.090 3.029 1.00 0.00 C ATOM 550 C SER A 40 3.737 -0.349 3.007 1.00 0.00 C ATOM 551 O SER A 40 2.563 -0.591 2.811 1.00 0.00 O ATOM 552 CB SER A 40 4.545 1.505 4.472 1.00 0.00 C ATOM 553 OG SER A 40 3.410 2.178 5.001 1.00 0.00 O ATOM 0 H SER A 40 2.266 1.688 2.546 1.00 0.00 H new ATOM 0 HA SER A 40 5.174 1.152 2.442 1.00 0.00 H new ATOM 0 HB2 SER A 40 4.776 0.628 5.076 1.00 0.00 H new ATOM 0 HB3 SER A 40 5.418 2.156 4.509 1.00 0.00 H new ATOM 0 HG SER A 40 3.590 2.444 5.927 1.00 0.00 H new ATOM 559 N ASP A 41 4.602 -1.306 3.205 1.00 0.00 N ATOM 560 CA ASP A 41 4.163 -2.724 3.197 1.00 0.00 C ATOM 561 C ASP A 41 3.020 -2.913 4.196 1.00 0.00 C ATOM 562 O ASP A 41 2.123 -3.706 3.984 1.00 0.00 O ATOM 563 CB ASP A 41 5.340 -3.616 3.589 1.00 0.00 C ATOM 564 CG ASP A 41 6.619 -3.104 2.924 1.00 0.00 C ATOM 565 OD1 ASP A 41 7.170 -2.132 3.412 1.00 0.00 O ATOM 566 OD2 ASP A 41 7.027 -3.695 1.938 1.00 0.00 O ATOM 0 H ASP A 41 5.598 -1.163 3.372 1.00 0.00 H new ATOM 0 HA ASP A 41 3.815 -2.994 2.200 1.00 0.00 H new ATOM 0 HB2 ASP A 41 5.459 -3.622 4.672 1.00 0.00 H new ATOM 0 HB3 ASP A 41 5.147 -4.644 3.284 1.00 0.00 H new ATOM 571 N ASP A 42 3.041 -2.190 5.282 1.00 0.00 N ATOM 572 CA ASP A 42 1.952 -2.331 6.288 1.00 0.00 C ATOM 573 C ASP A 42 0.649 -1.802 5.691 1.00 0.00 C ATOM 574 O ASP A 42 -0.366 -2.467 5.704 1.00 0.00 O ATOM 575 CB ASP A 42 2.304 -1.528 7.542 1.00 0.00 C ATOM 576 CG ASP A 42 2.498 -2.484 8.719 1.00 0.00 C ATOM 577 OD1 ASP A 42 2.659 -3.669 8.476 1.00 0.00 O ATOM 578 OD2 ASP A 42 2.482 -2.015 9.846 1.00 0.00 O ATOM 0 H ASP A 42 3.764 -1.509 5.515 1.00 0.00 H new ATOM 0 HA ASP A 42 1.834 -3.381 6.556 1.00 0.00 H new ATOM 0 HB2 ASP A 42 3.213 -0.951 7.374 1.00 0.00 H new ATOM 0 HB3 ASP A 42 1.510 -0.815 7.765 1.00 0.00 H new ATOM 583 N TYR A 43 0.673 -0.611 5.159 1.00 0.00 N ATOM 584 CA TYR A 43 -0.563 -0.047 4.553 1.00 0.00 C ATOM 585 C TYR A 43 -1.111 -1.057 3.542 1.00 0.00 C ATOM 586 O TYR A 43 -2.305 -1.240 3.408 1.00 0.00 O ATOM 587 CB TYR A 43 -0.221 1.289 3.864 1.00 0.00 C ATOM 588 CG TYR A 43 -1.116 1.513 2.662 1.00 0.00 C ATOM 589 CD1 TYR A 43 -0.872 0.811 1.474 1.00 0.00 C ATOM 590 CD2 TYR A 43 -2.189 2.410 2.739 1.00 0.00 C ATOM 591 CE1 TYR A 43 -1.702 1.005 0.364 1.00 0.00 C ATOM 592 CE2 TYR A 43 -3.018 2.605 1.626 1.00 0.00 C ATOM 593 CZ TYR A 43 -2.774 1.901 0.439 1.00 0.00 C ATOM 594 OH TYR A 43 -3.591 2.090 -0.656 1.00 0.00 O ATOM 0 H TYR A 43 1.493 -0.006 5.118 1.00 0.00 H new ATOM 0 HA TYR A 43 -1.319 0.141 5.315 1.00 0.00 H new ATOM 0 HB2 TYR A 43 -0.340 2.110 4.571 1.00 0.00 H new ATOM 0 HB3 TYR A 43 0.823 1.286 3.551 1.00 0.00 H new ATOM 0 HD1 TYR A 43 -0.044 0.120 1.415 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -2.377 2.951 3.655 1.00 0.00 H new ATOM 0 HE1 TYR A 43 -1.515 0.463 -0.551 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -3.845 3.298 1.683 1.00 0.00 H new ATOM 0 HH TYR A 43 -3.509 3.015 -0.970 1.00 0.00 H new ATOM 604 N ILE A 44 -0.238 -1.709 2.835 1.00 0.00 N ATOM 605 CA ILE A 44 -0.684 -2.711 1.828 1.00 0.00 C ATOM 606 C ILE A 44 -1.649 -3.699 2.493 1.00 0.00 C ATOM 607 O ILE A 44 -2.673 -4.047 1.939 1.00 0.00 O ATOM 608 CB ILE A 44 0.555 -3.436 1.258 1.00 0.00 C ATOM 609 CG1 ILE A 44 0.687 -3.091 -0.222 1.00 0.00 C ATOM 610 CG2 ILE A 44 0.442 -4.961 1.407 1.00 0.00 C ATOM 611 CD1 ILE A 44 1.873 -2.147 -0.423 1.00 0.00 C ATOM 0 H ILE A 44 0.773 -1.592 2.910 1.00 0.00 H new ATOM 0 HA ILE A 44 -1.207 -2.222 1.006 1.00 0.00 H new ATOM 0 HB ILE A 44 1.431 -3.106 1.817 1.00 0.00 H new ATOM 0 HG12 ILE A 44 0.829 -4.000 -0.807 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -0.229 -2.622 -0.580 1.00 0.00 H new ATOM 0 HG21 ILE A 44 1.333 -5.434 0.994 1.00 0.00 H new ATOM 0 HG22 ILE A 44 0.351 -5.218 2.462 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -0.438 -5.315 0.870 1.00 0.00 H new ATOM 0 HD11 ILE A 44 1.967 -1.901 -1.481 1.00 0.00 H new ATOM 0 HD12 ILE A 44 1.712 -1.233 0.149 1.00 0.00 H new ATOM 0 HD13 ILE A 44 2.787 -2.633 -0.081 1.00 0.00 H new ATOM 623 N ARG A 45 -1.329 -4.153 3.671 1.00 0.00 N ATOM 624 CA ARG A 45 -2.228 -5.116 4.361 1.00 0.00 C ATOM 625 C ARG A 45 -3.679 -4.651 4.222 1.00 0.00 C ATOM 626 O ARG A 45 -4.552 -5.416 3.871 1.00 0.00 O ATOM 627 CB ARG A 45 -1.856 -5.195 5.844 1.00 0.00 C ATOM 628 CG ARG A 45 -0.772 -6.257 6.042 1.00 0.00 C ATOM 629 CD ARG A 45 -1.371 -7.469 6.759 1.00 0.00 C ATOM 630 NE ARG A 45 -0.632 -7.709 8.031 1.00 0.00 N ATOM 631 CZ ARG A 45 -1.207 -8.356 9.008 1.00 0.00 C ATOM 632 NH1 ARG A 45 -1.817 -9.486 8.774 1.00 0.00 N ATOM 633 NH2 ARG A 45 -1.171 -7.873 10.220 1.00 0.00 N ATOM 0 H ARG A 45 -0.485 -3.899 4.185 1.00 0.00 H new ATOM 0 HA ARG A 45 -2.118 -6.101 3.908 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -1.499 -4.226 6.192 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -2.736 -5.443 6.438 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -0.362 -6.557 5.078 1.00 0.00 H new ATOM 0 HG3 ARG A 45 0.052 -5.847 6.625 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -2.427 -7.297 6.966 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -1.311 -8.350 6.119 1.00 0.00 H new ATOM 0 HE ARG A 45 0.323 -7.368 8.138 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -1.845 -9.864 7.827 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -2.266 -9.991 9.538 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -0.694 -6.990 10.403 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -1.620 -8.378 10.984 1.00 0.00 H new ATOM 647 N SER A 46 -3.943 -3.402 4.497 1.00 0.00 N ATOM 648 CA SER A 46 -5.342 -2.899 4.388 1.00 0.00 C ATOM 649 C SER A 46 -5.731 -2.728 2.917 1.00 0.00 C ATOM 650 O SER A 46 -6.881 -2.499 2.597 1.00 0.00 O ATOM 651 CB SER A 46 -5.461 -1.554 5.105 1.00 0.00 C ATOM 652 OG SER A 46 -4.163 -1.002 5.284 1.00 0.00 O ATOM 0 H SER A 46 -3.253 -2.711 4.791 1.00 0.00 H new ATOM 0 HA SER A 46 -6.013 -3.622 4.851 1.00 0.00 H new ATOM 0 HB2 SER A 46 -6.082 -0.872 4.524 1.00 0.00 H new ATOM 0 HB3 SER A 46 -5.950 -1.685 6.071 1.00 0.00 H new ATOM 0 HG SER A 46 -3.716 -0.929 4.415 1.00 0.00 H new ATOM 658 N ALA A 47 -4.797 -2.854 2.018 1.00 0.00 N ATOM 659 CA ALA A 47 -5.140 -2.714 0.577 1.00 0.00 C ATOM 660 C ALA A 47 -5.263 -4.117 -0.011 1.00 0.00 C ATOM 661 O ALA A 47 -5.986 -4.353 -0.959 1.00 0.00 O ATOM 662 CB ALA A 47 -4.047 -1.922 -0.144 1.00 0.00 C ATOM 0 H ALA A 47 -3.815 -3.047 2.217 1.00 0.00 H new ATOM 0 HA ALA A 47 -6.080 -2.175 0.455 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -4.305 -1.823 -1.199 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -3.961 -0.931 0.303 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -3.096 -2.446 -0.050 1.00 0.00 H new ATOM 668 N CYS A 48 -4.587 -5.054 0.587 1.00 0.00 N ATOM 669 CA CYS A 48 -4.669 -6.463 0.131 1.00 0.00 C ATOM 670 C CYS A 48 -5.540 -7.241 1.123 1.00 0.00 C ATOM 671 O CYS A 48 -6.568 -7.779 0.765 1.00 0.00 O ATOM 672 CB CYS A 48 -3.262 -7.075 0.068 1.00 0.00 C ATOM 673 SG CYS A 48 -2.707 -7.211 -1.653 1.00 0.00 S ATOM 0 H CYS A 48 -3.972 -4.899 1.385 1.00 0.00 H new ATOM 0 HA CYS A 48 -5.109 -6.511 -0.865 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -2.564 -6.457 0.634 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -3.266 -8.060 0.534 1.00 0.00 H new ATOM 678 N CYS A 49 -5.146 -7.300 2.368 1.00 0.00 N ATOM 679 CA CYS A 49 -5.967 -8.046 3.365 1.00 0.00 C ATOM 680 C CYS A 49 -6.315 -7.143 4.552 1.00 0.00 C ATOM 681 O CYS A 49 -5.791 -7.315 5.635 1.00 0.00 O ATOM 682 CB CYS A 49 -5.182 -9.262 3.861 1.00 0.00 C ATOM 683 SG CYS A 49 -4.363 -10.063 2.460 1.00 0.00 S ATOM 0 H CYS A 49 -4.298 -6.868 2.735 1.00 0.00 H new ATOM 0 HA CYS A 49 -6.892 -8.372 2.889 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -4.443 -8.954 4.601 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -5.853 -9.965 4.354 1.00 0.00 H new ATOM 688 N PRO A 50 -7.206 -6.216 4.313 1.00 0.00 N ATOM 689 CA PRO A 50 -7.674 -5.273 5.342 1.00 0.00 C ATOM 690 C PRO A 50 -8.697 -5.949 6.261 1.00 0.00 C ATOM 691 O PRO A 50 -8.554 -5.825 7.466 1.00 0.00 O ATOM 692 CB PRO A 50 -8.330 -4.150 4.532 1.00 0.00 C ATOM 693 CG PRO A 50 -8.685 -4.752 3.155 1.00 0.00 C ATOM 694 CD PRO A 50 -7.829 -6.021 2.988 1.00 0.00 C ATOM 695 OXT PRO A 50 -9.603 -6.579 5.742 1.00 0.00 O ATOM 0 HA PRO A 50 -6.873 -4.914 5.988 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -9.223 -3.780 5.035 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -7.652 -3.304 4.422 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -9.747 -4.992 3.101 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -8.478 -4.039 2.357 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -8.439 -6.879 2.705 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -7.077 -5.894 2.209 1.00 0.00 H new TER 703 PRO A 50