USER MOD reduce.3.24.130724 H: found=0, std=0, add=286, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 284 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+ 135:sc= 0.0262 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 19:sc= 1.59 USER MOD Single : A 9 GLN : amide:sc= -0.014 X(o=-0.014,f=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HD1:sc= -0.43 K(o=-0.43,f=-0.98) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= -6.76! C(o=-6.8!,f=-9.1!) USER MOD Single : A 32 HIS : no HD1:sc= 0 X(o=0,f=-0.0017) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.325 0.000 0.000 1.00 0.00 N ATOM 2 CA GLY A 1 2.073 0.000 -1.245 1.00 0.00 C ATOM 3 C GLY A 1 1.874 1.313 -2.005 1.00 0.00 C ATOM 4 O GLY A 1 0.779 1.874 -2.005 1.00 0.00 O ATOM 0 H1 GLY A 1 0.834 -0.910 0.110 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.978 0.139 0.797 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.627 0.771 -0.014 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.133 -0.146 -1.037 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.752 -0.836 -1.866 1.00 0.00 H new ATOM 8 N SER A 2 2.949 1.765 -2.634 1.00 0.00 N ATOM 9 CA SER A 2 2.906 3.002 -3.396 1.00 0.00 C ATOM 10 C SER A 2 3.189 2.717 -4.872 1.00 0.00 C ATOM 11 O SER A 2 3.816 1.712 -5.205 1.00 0.00 O ATOM 12 CB SER A 2 3.908 4.021 -2.849 1.00 0.00 C ATOM 13 OG SER A 2 3.369 4.769 -1.763 1.00 0.00 O ATOM 0 H SER A 2 3.855 1.297 -2.632 1.00 0.00 H new ATOM 0 HA SER A 2 1.908 3.429 -3.300 1.00 0.00 H new ATOM 0 HB2 SER A 2 4.809 3.503 -2.521 1.00 0.00 H new ATOM 0 HB3 SER A 2 4.205 4.702 -3.647 1.00 0.00 H new ATOM 0 HG SER A 2 4.039 5.407 -1.441 1.00 0.00 H new ATOM 19 N SER A 3 2.715 3.620 -5.717 1.00 0.00 N ATOM 20 CA SER A 3 2.910 3.478 -7.150 1.00 0.00 C ATOM 21 C SER A 3 2.631 2.036 -7.576 1.00 0.00 C ATOM 22 O SER A 3 3.532 1.198 -7.572 1.00 0.00 O ATOM 23 CB SER A 3 4.327 3.887 -7.556 1.00 0.00 C ATOM 24 OG SER A 3 5.308 2.988 -7.048 1.00 0.00 O ATOM 0 H SER A 3 2.196 4.453 -5.437 1.00 0.00 H new ATOM 0 HA SER A 3 2.210 4.142 -7.658 1.00 0.00 H new ATOM 0 HB2 SER A 3 4.397 3.923 -8.643 1.00 0.00 H new ATOM 0 HB3 SER A 3 4.533 4.893 -7.190 1.00 0.00 H new ATOM 0 HG SER A 3 4.879 2.143 -6.798 1.00 0.00 H new ATOM 30 N ARG A 4 1.379 1.789 -7.934 1.00 0.00 N ATOM 31 CA ARG A 4 0.970 0.462 -8.362 1.00 0.00 C ATOM 32 C ARG A 4 -0.016 0.561 -9.528 1.00 0.00 C ATOM 33 O ARG A 4 -0.448 1.654 -9.890 1.00 0.00 O ATOM 34 CB ARG A 4 0.317 -0.310 -7.214 1.00 0.00 C ATOM 35 CG ARG A 4 1.372 -0.995 -6.344 1.00 0.00 C ATOM 36 CD ARG A 4 1.338 -2.513 -6.535 1.00 0.00 C ATOM 37 NE ARG A 4 2.288 -3.162 -5.603 1.00 0.00 N ATOM 38 CZ ARG A 4 2.459 -4.497 -5.505 1.00 0.00 C ATOM 39 NH1 ARG A 4 1.745 -5.339 -6.283 1.00 0.00 N ATOM 40 NH2 ARG A 4 3.335 -4.968 -4.637 1.00 0.00 N ATOM 0 H ARG A 4 0.634 2.486 -7.936 1.00 0.00 H new ATOM 0 HA ARG A 4 1.864 -0.074 -8.682 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -0.276 0.371 -6.604 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -0.368 -1.056 -7.616 1.00 0.00 H new ATOM 0 HG2 ARG A 4 2.361 -0.615 -6.599 1.00 0.00 H new ATOM 0 HG3 ARG A 4 1.197 -0.753 -5.296 1.00 0.00 H new ATOM 0 HD2 ARG A 4 0.330 -2.887 -6.359 1.00 0.00 H new ATOM 0 HD3 ARG A 4 1.596 -2.764 -7.564 1.00 0.00 H new ATOM 0 HE ARG A 4 2.848 -2.562 -4.997 1.00 0.00 H new ATOM 0 HH11 ARG A 4 1.070 -4.967 -6.951 1.00 0.00 H new ATOM 0 HH12 ARG A 4 1.881 -6.347 -6.202 1.00 0.00 H new ATOM 0 HH21 ARG A 4 3.870 -4.326 -4.053 1.00 0.00 H new ATOM 0 HH22 ARG A 4 3.476 -5.974 -4.550 1.00 0.00 H new ATOM 53 N CYS A 5 -0.343 -0.597 -10.084 1.00 0.00 N ATOM 54 CA CYS A 5 -1.271 -0.654 -11.201 1.00 0.00 C ATOM 55 C CYS A 5 -1.416 -2.116 -11.629 1.00 0.00 C ATOM 56 O CYS A 5 -0.873 -2.522 -12.656 1.00 0.00 O ATOM 57 CB CYS A 5 -0.818 0.238 -12.358 1.00 0.00 C ATOM 58 SG CYS A 5 -1.748 0.003 -13.917 1.00 0.00 S ATOM 0 H CYS A 5 0.018 -1.502 -9.782 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.243 -0.269 -10.892 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.907 1.280 -12.051 1.00 0.00 H new ATOM 0 HB3 CYS A 5 0.239 0.052 -12.550 1.00 0.00 H new ATOM 63 N PRO A 6 -2.170 -2.886 -10.800 1.00 0.00 N ATOM 64 CA PRO A 6 -2.393 -4.294 -11.083 1.00 0.00 C ATOM 65 C PRO A 6 -3.400 -4.471 -12.221 1.00 0.00 C ATOM 66 O PRO A 6 -3.982 -3.498 -12.698 1.00 0.00 O ATOM 67 CB PRO A 6 -2.871 -4.888 -9.768 1.00 0.00 C ATOM 68 CG PRO A 6 -3.342 -3.713 -8.926 1.00 0.00 C ATOM 69 CD PRO A 6 -2.828 -2.439 -9.576 1.00 0.00 C ATOM 0 HA PRO A 6 -1.493 -4.802 -11.430 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -3.680 -5.600 -9.932 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -2.067 -5.429 -9.269 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -4.430 -3.699 -8.865 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -2.967 -3.799 -7.906 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -3.643 -1.749 -9.794 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -2.132 -1.914 -8.922 1.00 0.00 H new ATOM 77 N PRO A 7 -3.581 -5.755 -12.633 1.00 0.00 N ATOM 78 CA PRO A 7 -4.508 -6.072 -13.706 1.00 0.00 C ATOM 79 C PRO A 7 -5.957 -5.988 -13.222 1.00 0.00 C ATOM 80 O PRO A 7 -6.235 -6.200 -12.043 1.00 0.00 O ATOM 81 CB PRO A 7 -4.116 -7.467 -14.165 1.00 0.00 C ATOM 82 CG PRO A 7 -3.294 -8.062 -13.033 1.00 0.00 C ATOM 83 CD PRO A 7 -2.910 -6.933 -12.092 1.00 0.00 C ATOM 0 HA PRO A 7 -4.452 -5.364 -14.533 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.998 -8.074 -14.368 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -3.538 -7.426 -15.088 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -3.868 -8.822 -12.503 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -2.403 -8.552 -13.425 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -3.234 -7.140 -11.072 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -1.829 -6.794 -12.061 1.00 0.00 H new ATOM 91 N GLY A 8 -6.843 -5.676 -14.157 1.00 0.00 N ATOM 92 CA GLY A 8 -8.256 -5.561 -13.840 1.00 0.00 C ATOM 93 C GLY A 8 -9.056 -5.106 -15.063 1.00 0.00 C ATOM 94 O GLY A 8 -9.326 -3.917 -15.225 1.00 0.00 O ATOM 0 H GLY A 8 -6.609 -5.499 -15.134 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -8.634 -6.522 -13.491 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -8.393 -4.850 -13.026 1.00 0.00 H new ATOM 98 N GLN A 9 -9.414 -6.077 -15.891 1.00 0.00 N ATOM 99 CA GLN A 9 -10.178 -5.791 -17.093 1.00 0.00 C ATOM 100 C GLN A 9 -11.288 -6.828 -17.275 1.00 0.00 C ATOM 101 O GLN A 9 -11.722 -7.087 -18.397 1.00 0.00 O ATOM 102 CB GLN A 9 -9.268 -5.740 -18.322 1.00 0.00 C ATOM 103 CG GLN A 9 -8.459 -7.031 -18.459 1.00 0.00 C ATOM 104 CD GLN A 9 -8.569 -7.600 -19.875 1.00 0.00 C ATOM 105 OE1 GLN A 9 -8.089 -7.029 -20.840 1.00 0.00 O ATOM 106 NE2 GLN A 9 -9.227 -8.754 -19.944 1.00 0.00 N ATOM 0 H GLN A 9 -9.189 -7.062 -15.753 1.00 0.00 H new ATOM 0 HA GLN A 9 -10.639 -4.809 -16.982 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -9.869 -5.587 -19.218 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -8.591 -4.889 -18.243 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -7.413 -6.836 -18.222 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -8.817 -7.767 -17.739 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -9.604 -9.178 -19.096 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -9.355 -9.215 -20.845 1.00 0.00 H new ATOM 115 N PHE A 10 -11.715 -7.393 -16.156 1.00 0.00 N ATOM 116 CA PHE A 10 -12.766 -8.396 -16.178 1.00 0.00 C ATOM 117 C PHE A 10 -14.122 -7.763 -16.500 1.00 0.00 C ATOM 118 O PHE A 10 -14.183 -6.674 -17.068 1.00 0.00 O ATOM 119 CB PHE A 10 -12.825 -9.014 -14.780 1.00 0.00 C ATOM 120 CG PHE A 10 -13.252 -8.036 -13.684 1.00 0.00 C ATOM 121 CD1 PHE A 10 -13.304 -6.702 -13.946 1.00 0.00 C ATOM 122 CD2 PHE A 10 -13.580 -8.499 -12.449 1.00 0.00 C ATOM 123 CE1 PHE A 10 -13.701 -5.794 -12.930 1.00 0.00 C ATOM 124 CE2 PHE A 10 -13.977 -7.591 -11.432 1.00 0.00 C ATOM 125 CZ PHE A 10 -14.029 -6.257 -11.694 1.00 0.00 C ATOM 0 H PHE A 10 -11.352 -7.175 -15.228 1.00 0.00 H new ATOM 0 HA PHE A 10 -12.552 -9.142 -16.944 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -13.520 -9.853 -14.794 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -11.843 -9.417 -14.531 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -13.043 -6.334 -14.927 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -13.539 -9.558 -12.241 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -13.743 -4.735 -13.138 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -14.238 -7.959 -10.451 1.00 0.00 H new ATOM 0 HZ PHE A 10 -14.331 -5.566 -10.921 1.00 0.00 H new ATOM 135 N ARG A 11 -15.175 -8.473 -16.123 1.00 0.00 N ATOM 136 CA ARG A 11 -16.525 -7.995 -16.364 1.00 0.00 C ATOM 137 C ARG A 11 -17.215 -7.661 -15.040 1.00 0.00 C ATOM 138 O ARG A 11 -18.438 -7.546 -14.984 1.00 0.00 O ATOM 139 CB ARG A 11 -17.354 -9.039 -17.114 1.00 0.00 C ATOM 140 CG ARG A 11 -17.869 -8.480 -18.442 1.00 0.00 C ATOM 141 CD ARG A 11 -19.169 -7.698 -18.241 1.00 0.00 C ATOM 142 NE ARG A 11 -20.328 -8.539 -18.613 1.00 0.00 N ATOM 143 CZ ARG A 11 -21.616 -8.168 -18.447 1.00 0.00 C ATOM 144 NH1 ARG A 11 -21.920 -6.966 -17.913 1.00 0.00 N ATOM 145 NH2 ARG A 11 -22.573 -8.999 -18.815 1.00 0.00 N ATOM 0 H ARG A 11 -15.120 -9.376 -15.652 1.00 0.00 H new ATOM 0 HA ARG A 11 -16.453 -7.096 -16.977 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -16.747 -9.925 -17.299 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -18.196 -9.352 -16.496 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -17.114 -7.830 -18.884 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -18.037 -9.297 -19.144 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -19.257 -7.383 -17.201 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -19.156 -6.793 -18.848 1.00 0.00 H new ATOM 0 HE ARG A 11 -20.143 -9.456 -19.020 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -21.174 -6.330 -17.631 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -22.896 -6.694 -17.791 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -22.335 -9.905 -19.218 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -23.551 -8.735 -18.697 1.00 0.00 H new ATOM 158 N CYS A 12 -16.400 -7.516 -14.005 1.00 0.00 N ATOM 159 CA CYS A 12 -16.916 -7.199 -12.685 1.00 0.00 C ATOM 160 C CYS A 12 -17.535 -8.467 -12.093 1.00 0.00 C ATOM 161 O CYS A 12 -18.710 -8.476 -11.728 1.00 0.00 O ATOM 162 CB CYS A 12 -17.918 -6.043 -12.732 1.00 0.00 C ATOM 163 SG CYS A 12 -18.208 -5.213 -11.127 1.00 0.00 S ATOM 0 H CYS A 12 -15.386 -7.612 -14.055 1.00 0.00 H new ATOM 0 HA CYS A 12 -16.101 -6.861 -12.045 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -17.564 -5.303 -13.449 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -18.869 -6.420 -13.107 1.00 0.00 H new ATOM 168 N SER A 13 -16.717 -9.506 -12.016 1.00 0.00 N ATOM 169 CA SER A 13 -17.169 -10.776 -11.475 1.00 0.00 C ATOM 170 C SER A 13 -16.029 -11.458 -10.717 1.00 0.00 C ATOM 171 O SER A 13 -16.140 -12.622 -10.335 1.00 0.00 O ATOM 172 CB SER A 13 -17.691 -11.692 -12.584 1.00 0.00 C ATOM 173 OG SER A 13 -16.966 -11.528 -13.799 1.00 0.00 O ATOM 0 H SER A 13 -15.743 -9.494 -12.319 1.00 0.00 H new ATOM 0 HA SER A 13 -17.990 -10.581 -10.785 1.00 0.00 H new ATOM 0 HB2 SER A 13 -17.623 -12.730 -12.259 1.00 0.00 H new ATOM 0 HB3 SER A 13 -18.746 -11.482 -12.761 1.00 0.00 H new ATOM 0 HG SER A 13 -17.329 -12.131 -14.481 1.00 0.00 H new ATOM 179 N GLU A 14 -14.957 -10.704 -10.521 1.00 0.00 N ATOM 180 CA GLU A 14 -13.797 -11.220 -9.815 1.00 0.00 C ATOM 181 C GLU A 14 -12.663 -10.194 -9.835 1.00 0.00 C ATOM 182 O GLU A 14 -12.048 -9.963 -10.875 1.00 0.00 O ATOM 183 CB GLU A 14 -13.341 -12.553 -10.412 1.00 0.00 C ATOM 184 CG GLU A 14 -13.319 -12.491 -11.940 1.00 0.00 C ATOM 185 CD GLU A 14 -12.996 -13.861 -12.540 1.00 0.00 C ATOM 186 OE1 GLU A 14 -13.898 -14.542 -13.050 1.00 0.00 O ATOM 187 OE2 GLU A 14 -11.757 -14.211 -12.465 1.00 0.00 O ATOM 0 H GLU A 14 -14.868 -9.739 -10.839 1.00 0.00 H new ATOM 0 HA GLU A 14 -14.078 -11.401 -8.778 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -12.347 -12.801 -10.040 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -14.010 -13.349 -10.086 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -14.286 -12.148 -12.308 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -12.577 -11.763 -12.267 1.00 0.00 H new ATOM 195 N PRO A 15 -12.413 -9.590 -8.642 1.00 0.00 N ATOM 196 CA PRO A 15 -11.363 -8.593 -8.513 1.00 0.00 C ATOM 197 C PRO A 15 -9.981 -9.250 -8.510 1.00 0.00 C ATOM 198 O PRO A 15 -9.626 -9.953 -7.564 1.00 0.00 O ATOM 199 CB PRO A 15 -11.675 -7.859 -7.220 1.00 0.00 C ATOM 200 CG PRO A 15 -12.610 -8.768 -6.439 1.00 0.00 C ATOM 201 CD PRO A 15 -13.120 -9.839 -7.390 1.00 0.00 C ATOM 0 HA PRO A 15 -11.336 -7.899 -9.353 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -10.764 -7.658 -6.656 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -12.144 -6.896 -7.421 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -12.086 -9.222 -5.598 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -13.441 -8.197 -6.026 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -12.911 -10.839 -7.009 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -14.199 -9.768 -7.524 1.00 0.00 H new ATOM 209 N PRO A 16 -9.219 -8.992 -9.606 1.00 0.00 N ATOM 210 CA PRO A 16 -7.884 -9.549 -9.738 1.00 0.00 C ATOM 211 C PRO A 16 -6.892 -8.817 -8.832 1.00 0.00 C ATOM 212 O PRO A 16 -6.168 -9.446 -8.061 1.00 0.00 O ATOM 213 CB PRO A 16 -7.548 -9.420 -11.214 1.00 0.00 C ATOM 214 CG PRO A 16 -8.506 -8.380 -11.771 1.00 0.00 C ATOM 215 CD PRO A 16 -9.607 -8.164 -10.745 1.00 0.00 C ATOM 0 HA PRO A 16 -7.830 -10.590 -9.421 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -6.512 -9.111 -11.353 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -7.667 -10.375 -11.726 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -7.981 -7.446 -11.970 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -8.927 -8.717 -12.718 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -9.685 -7.114 -10.463 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -10.579 -8.462 -11.138 1.00 0.00 H new ATOM 223 N GLY A 17 -6.889 -7.498 -8.956 1.00 0.00 N ATOM 224 CA GLY A 17 -5.998 -6.673 -8.159 1.00 0.00 C ATOM 225 C GLY A 17 -6.613 -5.297 -7.894 1.00 0.00 C ATOM 226 O GLY A 17 -6.558 -4.414 -8.748 1.00 0.00 O ATOM 0 H GLY A 17 -7.490 -6.980 -9.597 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -5.787 -7.169 -7.212 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -5.046 -6.556 -8.676 1.00 0.00 H new ATOM 230 N ALA A 18 -7.186 -5.159 -6.707 1.00 0.00 N ATOM 231 CA ALA A 18 -7.812 -3.906 -6.320 1.00 0.00 C ATOM 232 C ALA A 18 -6.727 -2.867 -6.032 1.00 0.00 C ATOM 233 O ALA A 18 -5.821 -3.113 -5.237 1.00 0.00 O ATOM 234 CB ALA A 18 -8.726 -4.143 -5.116 1.00 0.00 C ATOM 0 H ALA A 18 -7.230 -5.894 -6.001 1.00 0.00 H new ATOM 0 HA ALA A 18 -8.432 -3.520 -7.129 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -9.196 -3.203 -4.825 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -9.496 -4.867 -5.381 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -8.138 -4.528 -4.283 1.00 0.00 H new ATOM 240 N HIS A 19 -6.854 -1.727 -6.695 1.00 0.00 N ATOM 241 CA HIS A 19 -5.895 -0.649 -6.521 1.00 0.00 C ATOM 242 C HIS A 19 -6.278 0.529 -7.418 1.00 0.00 C ATOM 243 O HIS A 19 -5.764 0.663 -8.527 1.00 0.00 O ATOM 244 CB HIS A 19 -4.469 -1.145 -6.770 1.00 0.00 C ATOM 245 CG HIS A 19 -3.621 -1.229 -5.523 1.00 0.00 C ATOM 246 ND1 HIS A 19 -3.067 -2.415 -5.072 1.00 0.00 N ATOM 247 CD2 HIS A 19 -3.239 -0.264 -4.638 1.00 0.00 C ATOM 248 CE1 HIS A 19 -2.385 -2.163 -3.965 1.00 0.00 C ATOM 249 NE2 HIS A 19 -2.493 -0.830 -3.697 1.00 0.00 N ATOM 0 H HIS A 19 -7.606 -1.526 -7.354 1.00 0.00 H new ATOM 0 HA HIS A 19 -5.921 -0.298 -5.489 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -4.514 -2.131 -7.233 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -3.983 -0.479 -7.483 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -3.499 0.783 -4.693 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -1.839 -2.886 -3.377 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -2.070 -0.347 -2.904 1.00 0.00 H new ATOM 257 N GLY A 20 -7.180 1.354 -6.905 1.00 0.00 N ATOM 258 CA GLY A 20 -7.638 2.517 -7.646 1.00 0.00 C ATOM 259 C GLY A 20 -6.463 3.253 -8.292 1.00 0.00 C ATOM 260 O GLY A 20 -6.639 3.963 -9.281 1.00 0.00 O ATOM 0 H GLY A 20 -7.606 1.240 -5.985 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -8.345 2.207 -8.416 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -8.171 3.192 -6.977 1.00 0.00 H new ATOM 264 N GLU A 21 -5.290 3.059 -7.707 1.00 0.00 N ATOM 265 CA GLU A 21 -4.087 3.696 -8.214 1.00 0.00 C ATOM 266 C GLU A 21 -4.052 3.626 -9.742 1.00 0.00 C ATOM 267 O GLU A 21 -3.460 4.486 -10.393 1.00 0.00 O ATOM 268 CB GLU A 21 -2.834 3.060 -7.608 1.00 0.00 C ATOM 269 CG GLU A 21 -1.721 4.097 -7.438 1.00 0.00 C ATOM 270 CD GLU A 21 -2.042 5.063 -6.296 1.00 0.00 C ATOM 271 OE1 GLU A 21 -2.291 4.624 -5.164 1.00 0.00 O ATOM 272 OE2 GLU A 21 -2.025 6.312 -6.619 1.00 0.00 O ATOM 0 H GLU A 21 -5.147 2.470 -6.887 1.00 0.00 H new ATOM 0 HA GLU A 21 -4.103 4.745 -7.918 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -3.077 2.620 -6.641 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -2.487 2.250 -8.249 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -0.776 3.592 -7.237 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -1.594 4.655 -8.366 1.00 0.00 H new ATOM 280 N CYS A 22 -4.695 2.595 -10.270 1.00 0.00 N ATOM 281 CA CYS A 22 -4.746 2.402 -11.710 1.00 0.00 C ATOM 282 C CYS A 22 -6.173 2.004 -12.091 1.00 0.00 C ATOM 283 O CYS A 22 -6.919 2.811 -12.644 1.00 0.00 O ATOM 284 CB CYS A 22 -3.720 1.368 -12.178 1.00 0.00 C ATOM 285 SG CYS A 22 -3.254 1.494 -13.943 1.00 0.00 S ATOM 0 H CYS A 22 -5.185 1.884 -9.727 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.483 3.332 -12.214 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.820 1.469 -11.571 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.119 0.371 -11.992 1.00 0.00 H new ATOM 290 N TYR A 23 -6.509 0.761 -11.781 1.00 0.00 N ATOM 291 CA TYR A 23 -7.834 0.246 -12.084 1.00 0.00 C ATOM 292 C TYR A 23 -8.801 0.505 -10.928 1.00 0.00 C ATOM 293 O TYR A 23 -8.388 0.569 -9.771 1.00 0.00 O ATOM 294 CB TYR A 23 -7.668 -1.264 -12.267 1.00 0.00 C ATOM 295 CG TYR A 23 -6.957 -1.660 -13.562 1.00 0.00 C ATOM 296 CD1 TYR A 23 -5.580 -1.746 -13.595 1.00 0.00 C ATOM 297 CD2 TYR A 23 -7.693 -1.931 -14.698 1.00 0.00 C ATOM 298 CE1 TYR A 23 -4.911 -2.119 -14.814 1.00 0.00 C ATOM 299 CE2 TYR A 23 -7.023 -2.304 -15.917 1.00 0.00 C ATOM 300 CZ TYR A 23 -5.665 -2.379 -15.915 1.00 0.00 C ATOM 301 OH TYR A 23 -5.033 -2.732 -17.066 1.00 0.00 O ATOM 0 H TYR A 23 -5.887 0.095 -11.323 1.00 0.00 H new ATOM 0 HA TYR A 23 -8.241 0.732 -12.971 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -7.108 -1.663 -11.421 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -8.652 -1.732 -12.247 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -5.004 -1.533 -12.706 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -8.771 -1.863 -14.673 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -3.834 -2.191 -14.853 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -7.586 -2.519 -16.813 1.00 0.00 H new ATOM 0 HH TYR A 23 -5.697 -2.889 -17.769 1.00 0.00 H new ATOM 311 N PRO A 24 -10.104 0.652 -11.290 1.00 0.00 N ATOM 312 CA PRO A 24 -11.133 0.903 -10.295 1.00 0.00 C ATOM 313 C PRO A 24 -11.459 -0.369 -9.510 1.00 0.00 C ATOM 314 O PRO A 24 -12.402 -0.392 -8.721 1.00 0.00 O ATOM 315 CB PRO A 24 -12.320 1.435 -11.082 1.00 0.00 C ATOM 316 CG PRO A 24 -12.078 1.027 -12.527 1.00 0.00 C ATOM 317 CD PRO A 24 -10.629 0.584 -12.650 1.00 0.00 C ATOM 0 HA PRO A 24 -10.819 1.622 -9.538 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -13.255 1.017 -10.709 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -12.396 2.518 -10.989 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -12.750 0.218 -12.813 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -12.280 1.862 -13.198 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -10.557 -0.426 -13.052 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -10.071 1.236 -13.323 1.00 0.00 H new ATOM 325 N GLN A 25 -10.660 -1.398 -9.755 1.00 0.00 N ATOM 326 CA GLN A 25 -10.851 -2.671 -9.081 1.00 0.00 C ATOM 327 C GLN A 25 -11.021 -2.454 -7.575 1.00 0.00 C ATOM 328 O GLN A 25 -11.594 -3.295 -6.884 1.00 0.00 O ATOM 329 CB GLN A 25 -9.691 -3.624 -9.370 1.00 0.00 C ATOM 330 CG GLN A 25 -9.633 -3.982 -10.856 1.00 0.00 C ATOM 331 CD GLN A 25 -10.655 -5.068 -11.199 1.00 0.00 C ATOM 332 OE1 GLN A 25 -11.246 -5.695 -10.335 1.00 0.00 O ATOM 333 NE2 GLN A 25 -10.829 -5.254 -12.504 1.00 0.00 N ATOM 0 H GLN A 25 -9.879 -1.376 -10.411 1.00 0.00 H new ATOM 0 HA GLN A 25 -11.760 -3.131 -9.467 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -8.752 -3.162 -9.067 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -9.805 -4.532 -8.778 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -9.827 -3.093 -11.456 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -8.631 -4.327 -11.112 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -10.301 -4.694 -13.174 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -11.490 -5.957 -12.835 1.00 0.00 H new ATOM 342 N ASP A 26 -10.512 -1.322 -7.112 1.00 0.00 N ATOM 343 CA ASP A 26 -10.600 -0.984 -5.701 1.00 0.00 C ATOM 344 C ASP A 26 -12.059 -1.075 -5.249 1.00 0.00 C ATOM 345 O ASP A 26 -12.342 -1.535 -4.145 1.00 0.00 O ATOM 346 CB ASP A 26 -10.114 0.444 -5.446 1.00 0.00 C ATOM 347 CG ASP A 26 -9.379 0.649 -4.120 1.00 0.00 C ATOM 348 OD1 ASP A 26 -8.488 -0.133 -3.755 1.00 0.00 O ATOM 349 OD2 ASP A 26 -9.759 1.677 -3.439 1.00 0.00 O ATOM 0 H ASP A 26 -10.037 -0.627 -7.688 1.00 0.00 H new ATOM 0 HA ASP A 26 -9.973 -1.683 -5.147 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -9.452 0.737 -6.261 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -10.973 1.115 -5.476 1.00 0.00 H new ATOM 355 N TRP A 27 -12.946 -0.630 -6.127 1.00 0.00 N ATOM 356 CA TRP A 27 -14.368 -0.655 -5.832 1.00 0.00 C ATOM 357 C TRP A 27 -14.716 -2.047 -5.301 1.00 0.00 C ATOM 358 O TRP A 27 -15.570 -2.186 -4.427 1.00 0.00 O ATOM 359 CB TRP A 27 -15.190 -0.262 -7.061 1.00 0.00 C ATOM 360 CG TRP A 27 -15.181 1.239 -7.362 1.00 0.00 C ATOM 361 CD1 TRP A 27 -14.125 2.021 -7.623 1.00 0.00 C ATOM 362 CD2 TRP A 27 -16.329 2.110 -7.423 1.00 0.00 C ATOM 363 NE1 TRP A 27 -14.507 3.328 -7.846 1.00 0.00 N ATOM 364 CE2 TRP A 27 -15.890 3.384 -7.721 1.00 0.00 C ATOM 365 CE3 TRP A 27 -17.694 1.832 -7.232 1.00 0.00 C ATOM 366 CZ2 TRP A 27 -16.751 4.480 -7.855 1.00 0.00 C ATOM 367 CZ3 TRP A 27 -18.541 2.938 -7.369 1.00 0.00 C ATOM 368 CH2 TRP A 27 -18.115 4.226 -7.669 1.00 0.00 C ATOM 0 H TRP A 27 -12.707 -0.250 -7.043 1.00 0.00 H new ATOM 0 HA TRP A 27 -14.616 0.082 -5.068 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -14.806 -0.798 -7.929 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -16.220 -0.587 -6.915 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -13.103 1.672 -7.655 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -13.888 4.109 -8.063 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -18.060 0.843 -6.998 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -16.383 5.468 -8.089 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -19.600 2.779 -7.232 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -18.833 5.028 -7.758 1.00 0.00 H new ATOM 379 N LEU A 28 -14.037 -3.043 -5.852 1.00 0.00 N ATOM 380 CA LEU A 28 -14.264 -4.419 -5.445 1.00 0.00 C ATOM 381 C LEU A 28 -13.713 -4.625 -4.032 1.00 0.00 C ATOM 382 O LEU A 28 -12.757 -3.963 -3.632 1.00 0.00 O ATOM 383 CB LEU A 28 -13.683 -5.386 -6.478 1.00 0.00 C ATOM 384 CG LEU A 28 -14.417 -5.454 -7.819 1.00 0.00 C ATOM 385 CD1 LEU A 28 -13.798 -4.490 -8.833 1.00 0.00 C ATOM 386 CD2 LEU A 28 -14.462 -6.890 -8.348 1.00 0.00 C ATOM 0 H LEU A 28 -13.329 -2.924 -6.577 1.00 0.00 H new ATOM 0 HA LEU A 28 -15.332 -4.634 -5.407 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -12.647 -5.105 -6.667 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -13.668 -6.385 -6.043 1.00 0.00 H new ATOM 0 HG LEU A 28 -15.448 -5.136 -7.660 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -14.339 -4.558 -9.777 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -13.861 -3.471 -8.452 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -12.752 -4.753 -8.994 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -14.989 -6.910 -9.302 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -13.446 -7.258 -8.487 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -14.983 -7.525 -7.632 1.00 0.00 H new ATOM 398 N CYS A 29 -14.341 -5.546 -3.316 1.00 0.00 N ATOM 399 CA CYS A 29 -13.926 -5.848 -1.956 1.00 0.00 C ATOM 400 C CYS A 29 -13.792 -4.530 -1.191 1.00 0.00 C ATOM 401 O CYS A 29 -12.684 -4.032 -0.994 1.00 0.00 O ATOM 402 CB CYS A 29 -12.629 -6.659 -1.928 1.00 0.00 C ATOM 403 SG CYS A 29 -12.840 -8.431 -1.525 1.00 0.00 S ATOM 0 H CYS A 29 -15.134 -6.093 -3.652 1.00 0.00 H new ATOM 0 HA CYS A 29 -14.678 -6.472 -1.473 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -12.145 -6.577 -2.901 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -11.954 -6.213 -1.198 1.00 0.00 H new ATOM 408 N ASP A 30 -14.936 -4.003 -0.780 1.00 0.00 N ATOM 409 CA ASP A 30 -14.960 -2.752 -0.041 1.00 0.00 C ATOM 410 C ASP A 30 -15.995 -2.848 1.082 1.00 0.00 C ATOM 411 O ASP A 30 -15.650 -2.752 2.259 1.00 0.00 O ATOM 412 CB ASP A 30 -15.353 -1.584 -0.947 1.00 0.00 C ATOM 413 CG ASP A 30 -16.460 -1.893 -1.957 1.00 0.00 C ATOM 414 OD1 ASP A 30 -16.494 -3.052 -2.424 1.00 0.00 O ATOM 415 OD2 ASP A 30 -17.246 -0.963 -2.239 1.00 0.00 O ATOM 0 H ASP A 30 -15.853 -4.419 -0.945 1.00 0.00 H new ATOM 0 HA ASP A 30 -13.961 -2.578 0.359 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -15.675 -0.751 -0.322 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -14.468 -1.252 -1.490 1.00 0.00 H new ATOM 420 N GLY A 31 -17.243 -3.037 0.678 1.00 0.00 N ATOM 421 CA GLY A 31 -18.330 -3.148 1.636 1.00 0.00 C ATOM 422 C GLY A 31 -19.672 -3.331 0.923 1.00 0.00 C ATOM 423 O GLY A 31 -20.544 -4.050 1.409 1.00 0.00 O ATOM 0 H GLY A 31 -17.525 -3.116 -0.299 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -18.149 -3.993 2.301 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -18.364 -2.254 2.259 1.00 0.00 H new ATOM 427 N HIS A 32 -19.795 -2.668 -0.217 1.00 0.00 N ATOM 428 CA HIS A 32 -21.015 -2.749 -1.002 1.00 0.00 C ATOM 429 C HIS A 32 -20.690 -3.259 -2.407 1.00 0.00 C ATOM 430 O HIS A 32 -19.788 -2.742 -3.066 1.00 0.00 O ATOM 431 CB HIS A 32 -21.743 -1.403 -1.014 1.00 0.00 C ATOM 432 CG HIS A 32 -22.850 -1.294 0.008 1.00 0.00 C ATOM 433 ND1 HIS A 32 -24.191 -1.335 -0.331 1.00 0.00 N ATOM 434 CD2 HIS A 32 -22.800 -1.146 1.363 1.00 0.00 C ATOM 435 CE1 HIS A 32 -24.907 -1.215 0.777 1.00 0.00 C ATOM 436 NE2 HIS A 32 -24.043 -1.098 1.826 1.00 0.00 N ATOM 0 H HIS A 32 -19.070 -2.072 -0.616 1.00 0.00 H new ATOM 0 HA HIS A 32 -21.699 -3.463 -0.544 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -21.019 -0.608 -0.836 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -22.161 -1.237 -2.007 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -21.901 -1.079 1.958 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -25.985 -1.211 0.839 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -24.308 -0.991 2.805 1.00 0.00 H new ATOM 444 N PRO A 33 -21.461 -4.294 -2.835 1.00 0.00 N ATOM 445 CA PRO A 33 -21.263 -4.880 -4.150 1.00 0.00 C ATOM 446 C PRO A 33 -21.818 -3.968 -5.246 1.00 0.00 C ATOM 447 O PRO A 33 -22.847 -3.320 -5.058 1.00 0.00 O ATOM 448 CB PRO A 33 -21.963 -6.228 -4.089 1.00 0.00 C ATOM 449 CG PRO A 33 -22.917 -6.150 -2.908 1.00 0.00 C ATOM 450 CD PRO A 33 -22.537 -4.931 -2.082 1.00 0.00 C ATOM 0 HA PRO A 33 -20.210 -5.004 -4.401 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -22.503 -6.430 -5.014 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -21.243 -7.036 -3.957 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -23.947 -6.070 -3.254 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -22.852 -7.055 -2.305 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -23.385 -4.258 -1.956 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -22.206 -5.217 -1.083 1.00 0.00 H new ATOM 458 N ASP A 34 -21.112 -3.946 -6.367 1.00 0.00 N ATOM 459 CA ASP A 34 -21.521 -3.124 -7.493 1.00 0.00 C ATOM 460 C ASP A 34 -21.235 -3.874 -8.796 1.00 0.00 C ATOM 461 O ASP A 34 -20.876 -3.263 -9.802 1.00 0.00 O ATOM 462 CB ASP A 34 -20.743 -1.807 -7.525 1.00 0.00 C ATOM 463 CG ASP A 34 -20.434 -1.205 -6.153 1.00 0.00 C ATOM 464 OD1 ASP A 34 -21.354 -0.573 -5.590 1.00 0.00 O ATOM 465 OD2 ASP A 34 -19.285 -1.391 -5.697 1.00 0.00 O ATOM 0 H ASP A 34 -20.259 -4.484 -6.520 1.00 0.00 H new ATOM 0 HA ASP A 34 -22.585 -2.912 -7.387 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -19.804 -1.970 -8.053 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -21.312 -1.080 -8.104 1.00 0.00 H new ATOM 470 N CYS A 35 -21.406 -5.186 -8.736 1.00 0.00 N ATOM 471 CA CYS A 35 -21.172 -6.025 -9.899 1.00 0.00 C ATOM 472 C CYS A 35 -22.514 -6.601 -10.355 1.00 0.00 C ATOM 473 O CYS A 35 -23.562 -6.240 -9.821 1.00 0.00 O ATOM 474 CB CYS A 35 -20.149 -7.125 -9.606 1.00 0.00 C ATOM 475 SG CYS A 35 -18.401 -6.592 -9.699 1.00 0.00 S ATOM 0 H CYS A 35 -21.704 -5.689 -7.900 1.00 0.00 H new ATOM 0 HA CYS A 35 -20.744 -5.425 -10.702 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -20.340 -7.523 -8.610 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -20.303 -7.942 -10.311 1.00 0.00 H new ATOM 480 N ASP A 36 -22.439 -7.486 -11.338 1.00 0.00 N ATOM 481 CA ASP A 36 -23.635 -8.115 -11.872 1.00 0.00 C ATOM 482 C ASP A 36 -24.586 -8.452 -10.721 1.00 0.00 C ATOM 483 O ASP A 36 -25.768 -8.115 -10.769 1.00 0.00 O ATOM 484 CB ASP A 36 -23.295 -9.417 -12.600 1.00 0.00 C ATOM 485 CG ASP A 36 -24.468 -10.076 -13.328 1.00 0.00 C ATOM 486 OD1 ASP A 36 -24.865 -11.206 -13.006 1.00 0.00 O ATOM 487 OD2 ASP A 36 -24.987 -9.372 -14.275 1.00 0.00 O ATOM 0 H ASP A 36 -21.568 -7.782 -11.779 1.00 0.00 H new ATOM 0 HA ASP A 36 -24.097 -7.420 -12.573 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -22.505 -9.216 -13.323 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -22.892 -10.126 -11.877 1.00 0.00 H new ATOM 493 N ASP A 37 -24.034 -9.113 -9.714 1.00 0.00 N ATOM 494 CA ASP A 37 -24.818 -9.498 -8.553 1.00 0.00 C ATOM 495 C ASP A 37 -24.188 -8.898 -7.295 1.00 0.00 C ATOM 496 O ASP A 37 -24.856 -8.195 -6.537 1.00 0.00 O ATOM 497 CB ASP A 37 -24.846 -11.019 -8.388 1.00 0.00 C ATOM 498 CG ASP A 37 -26.197 -11.599 -7.963 1.00 0.00 C ATOM 499 OD1 ASP A 37 -26.622 -11.446 -6.809 1.00 0.00 O ATOM 500 OD2 ASP A 37 -26.830 -12.240 -8.887 1.00 0.00 O ATOM 0 H ASP A 37 -23.053 -9.392 -9.678 1.00 0.00 H new ATOM 0 HA ASP A 37 -25.834 -9.131 -8.696 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -24.552 -11.477 -9.332 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -24.097 -11.303 -7.649 1.00 0.00 H new ATOM 506 N GLY A 38 -22.911 -9.196 -7.111 1.00 0.00 N ATOM 507 CA GLY A 38 -22.183 -8.695 -5.958 1.00 0.00 C ATOM 508 C GLY A 38 -21.239 -9.761 -5.399 1.00 0.00 C ATOM 509 O GLY A 38 -21.380 -10.180 -4.251 1.00 0.00 O ATOM 0 H GLY A 38 -22.361 -9.779 -7.742 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -21.612 -7.811 -6.240 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -22.887 -8.386 -5.185 1.00 0.00 H new ATOM 513 N ARG A 39 -20.296 -10.168 -6.236 1.00 0.00 N ATOM 514 CA ARG A 39 -19.329 -11.177 -5.840 1.00 0.00 C ATOM 515 C ARG A 39 -17.933 -10.561 -5.731 1.00 0.00 C ATOM 516 O ARG A 39 -16.992 -11.219 -5.290 1.00 0.00 O ATOM 517 CB ARG A 39 -19.293 -12.330 -6.845 1.00 0.00 C ATOM 518 CG ARG A 39 -19.271 -11.805 -8.282 1.00 0.00 C ATOM 519 CD ARG A 39 -19.137 -12.953 -9.284 1.00 0.00 C ATOM 520 NE ARG A 39 -20.383 -13.086 -10.071 1.00 0.00 N ATOM 521 CZ ARG A 39 -20.465 -13.729 -11.255 1.00 0.00 C ATOM 522 NH1 ARG A 39 -19.372 -14.306 -11.799 1.00 0.00 N ATOM 523 NH2 ARG A 39 -21.630 -13.786 -11.873 1.00 0.00 N ATOM 0 H ARG A 39 -20.181 -9.817 -7.187 1.00 0.00 H new ATOM 0 HA ARG A 39 -19.635 -11.566 -4.869 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -18.412 -12.946 -6.666 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -20.164 -12.970 -6.701 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -20.186 -11.247 -8.483 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -18.440 -11.110 -8.406 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -18.294 -12.769 -9.950 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -18.929 -13.884 -8.757 1.00 0.00 H new ATOM 0 HE ARG A 39 -21.233 -12.666 -9.695 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -18.476 -14.258 -11.315 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -19.443 -14.790 -12.694 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -22.451 -13.348 -11.455 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -21.709 -14.268 -12.768 1.00 0.00 H new ATOM 536 N ASP A 40 -17.843 -9.304 -6.141 1.00 0.00 N ATOM 537 CA ASP A 40 -16.577 -8.591 -6.095 1.00 0.00 C ATOM 538 C ASP A 40 -16.091 -8.516 -4.646 1.00 0.00 C ATOM 539 O ASP A 40 -14.928 -8.206 -4.393 1.00 0.00 O ATOM 540 CB ASP A 40 -16.731 -7.161 -6.617 1.00 0.00 C ATOM 541 CG ASP A 40 -17.972 -6.420 -6.115 1.00 0.00 C ATOM 542 OD1 ASP A 40 -19.084 -6.902 -6.422 1.00 0.00 O ATOM 543 OD2 ASP A 40 -17.781 -5.388 -5.436 1.00 0.00 O ATOM 0 H ASP A 40 -18.625 -8.761 -6.506 1.00 0.00 H new ATOM 0 HA ASP A 40 -15.864 -9.128 -6.721 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -15.846 -6.590 -6.335 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -16.759 -7.189 -7.706 1.00 0.00 H new ATOM 548 N GLU A 41 -17.007 -8.804 -3.733 1.00 0.00 N ATOM 549 CA GLU A 41 -16.687 -8.772 -2.316 1.00 0.00 C ATOM 550 C GLU A 41 -17.507 -9.821 -1.563 1.00 0.00 C ATOM 551 O GLU A 41 -17.850 -9.627 -0.397 1.00 0.00 O ATOM 552 CB GLU A 41 -16.914 -7.376 -1.733 1.00 0.00 C ATOM 553 CG GLU A 41 -18.408 -7.079 -1.588 1.00 0.00 C ATOM 554 CD GLU A 41 -18.680 -5.577 -1.688 1.00 0.00 C ATOM 555 OE1 GLU A 41 -17.953 -4.918 -2.462 1.00 0.00 O ATOM 556 OE2 GLU A 41 -19.610 -5.121 -0.987 1.00 0.00 O ATOM 0 H GLU A 41 -17.971 -9.061 -3.947 1.00 0.00 H new ATOM 0 HA GLU A 41 -15.630 -9.011 -2.197 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -16.428 -7.301 -0.760 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -16.452 -6.629 -2.378 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -18.964 -7.605 -2.364 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -18.766 -7.454 -0.629 1.00 0.00 H new ATOM 563 N TRP A 42 -17.798 -10.910 -2.259 1.00 0.00 N ATOM 564 CA TRP A 42 -18.572 -11.990 -1.671 1.00 0.00 C ATOM 565 C TRP A 42 -17.926 -12.362 -0.335 1.00 0.00 C ATOM 566 O TRP A 42 -18.321 -11.853 0.713 1.00 0.00 O ATOM 567 CB TRP A 42 -18.679 -13.175 -2.633 1.00 0.00 C ATOM 568 CG TRP A 42 -19.222 -14.452 -1.989 1.00 0.00 C ATOM 569 CD1 TRP A 42 -18.530 -15.507 -1.537 1.00 0.00 C ATOM 570 CD2 TRP A 42 -20.608 -14.768 -1.741 1.00 0.00 C ATOM 571 NE1 TRP A 42 -19.365 -16.476 -1.019 1.00 0.00 N ATOM 572 CE2 TRP A 42 -20.669 -16.012 -1.147 1.00 0.00 C ATOM 573 CE3 TRP A 42 -21.773 -14.027 -2.010 1.00 0.00 C ATOM 574 CZ2 TRP A 42 -21.871 -16.625 -0.771 1.00 0.00 C ATOM 575 CZ3 TRP A 42 -22.965 -14.653 -1.629 1.00 0.00 C ATOM 576 CH2 TRP A 42 -23.043 -15.905 -1.029 1.00 0.00 C ATOM 0 H TRP A 42 -17.512 -11.068 -3.225 1.00 0.00 H new ATOM 0 HA TRP A 42 -19.598 -11.672 -1.485 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -19.325 -12.897 -3.465 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -17.693 -13.381 -3.050 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -17.454 -15.589 -1.574 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -19.078 -17.368 -0.616 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -21.749 -13.052 -2.474 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -21.892 -17.600 -0.307 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -23.890 -14.127 -1.814 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -24.004 -16.320 -0.763 1.00 0.00 H new ATOM 587 N GLY A 43 -16.942 -13.246 -0.415 1.00 0.00 N ATOM 588 CA GLY A 43 -16.237 -13.691 0.775 1.00 0.00 C ATOM 589 C GLY A 43 -15.227 -12.640 1.239 1.00 0.00 C ATOM 590 O GLY A 43 -14.059 -12.953 1.466 1.00 0.00 O ATOM 0 H GLY A 43 -16.616 -13.666 -1.286 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -16.953 -13.890 1.573 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -15.722 -14.629 0.567 1.00 0.00 H new ATOM 594 N CYS A 44 -15.713 -11.414 1.367 1.00 0.00 N ATOM 595 CA CYS A 44 -14.867 -10.315 1.800 1.00 0.00 C ATOM 596 C CYS A 44 -15.466 -9.723 3.078 1.00 0.00 C ATOM 597 O CYS A 44 -14.736 -9.370 4.004 1.00 0.00 O ATOM 598 CB CYS A 44 -14.705 -9.260 0.704 1.00 0.00 C ATOM 599 SG CYS A 44 -13.022 -8.557 0.558 1.00 0.00 S ATOM 0 H CYS A 44 -16.682 -11.158 1.178 1.00 0.00 H new ATOM 0 HA CYS A 44 -13.863 -10.685 2.008 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -14.982 -9.704 -0.252 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -15.407 -8.448 0.894 1.00 0.00 H new ATOM 604 N GLY A 45 -16.787 -9.632 3.087 1.00 0.00 N ATOM 605 CA GLY A 45 -17.492 -9.089 4.236 1.00 0.00 C ATOM 606 C GLY A 45 -16.988 -9.720 5.536 1.00 0.00 C ATOM 607 O GLY A 45 -17.409 -10.816 5.903 1.00 0.00 O ATOM 0 H GLY A 45 -17.388 -9.925 2.317 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -17.354 -8.008 4.275 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -18.562 -9.270 4.130 1.00 0.00 H new ATOM 611 N THR A 46 -16.095 -8.999 6.198 1.00 0.00 N ATOM 612 CA THR A 46 -15.530 -9.474 7.450 1.00 0.00 C ATOM 613 C THR A 46 -15.644 -8.396 8.530 1.00 0.00 C ATOM 614 O THR A 46 -15.426 -7.216 8.260 1.00 0.00 O ATOM 615 CB THR A 46 -14.089 -9.914 7.181 1.00 0.00 C ATOM 616 OG1 THR A 46 -13.529 -10.081 8.481 1.00 0.00 O ATOM 617 CG2 THR A 46 -13.245 -8.804 6.552 1.00 0.00 C ATOM 0 H THR A 46 -15.749 -8.090 5.891 1.00 0.00 H new ATOM 0 HA THR A 46 -16.082 -10.333 7.832 1.00 0.00 H new ATOM 0 HB THR A 46 -14.092 -10.784 6.524 1.00 0.00 H new ATOM 0 HG1 THR A 46 -12.595 -10.367 8.401 1.00 0.00 H new ATOM 0 HG21 THR A 46 -12.232 -9.169 6.382 1.00 0.00 H new ATOM 0 HG22 THR A 46 -13.687 -8.505 5.602 1.00 0.00 H new ATOM 0 HG23 THR A 46 -13.214 -7.946 7.223 1.00 0.00 H new ATOM 625 N SER A 47 -15.987 -8.841 9.730 1.00 0.00 N ATOM 626 CA SER A 47 -16.133 -7.929 10.852 1.00 0.00 C ATOM 627 C SER A 47 -14.867 -7.949 11.711 1.00 0.00 C ATOM 628 O SER A 47 -13.759 -8.062 11.188 1.00 0.00 O ATOM 629 CB SER A 47 -17.355 -8.290 11.699 1.00 0.00 C ATOM 630 OG SER A 47 -17.869 -7.162 12.402 1.00 0.00 O ATOM 0 H SER A 47 -16.168 -9.820 9.950 1.00 0.00 H new ATOM 0 HA SER A 47 -16.281 -6.923 10.459 1.00 0.00 H new ATOM 0 HB2 SER A 47 -18.133 -8.702 11.056 1.00 0.00 H new ATOM 0 HB3 SER A 47 -17.085 -9.069 12.412 1.00 0.00 H new ATOM 0 HG SER A 47 -18.649 -7.433 12.930 1.00 0.00 H new TER 636 SER A 47 HETATM 637 CA CA A 48 -17.937 -2.931 -3.888 1.00 0.00 CA