USER MOD reduce.3.24.130724 H: found=0, std=0, add=286, rem=0, adj=6 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 9 GLN : amide:sc= -0.239 K(o=-0.24,f=-2.7!) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HD1:sc=-0.00265 X(o=-0.0026,f=-0.31) USER MOD Single : A 23 TYR OH : rot 180:sc= -0.367 USER MOD Single : A 25 GLN : amide:sc= -11! C(o=-11!,f=-11!) USER MOD Single : A 32 HIS : no HD1:sc= -0.383 X(o=-0.38,f=-0.16) 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 1.734 -1.230 -2.089 1.00 0.00 C ATOM 4 O GLY A 1 1.022 -1.126 -3.087 1.00 0.00 O ATOM 0 H1 GLY A 1 1.573 0.844 0.554 1.00 0.00 H new ATOM 0 H2 GLY A 1 0.306 0.009 -0.207 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.560 -0.853 0.546 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.848 0.905 -1.809 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.142 0.015 -1.031 1.00 0.00 H new ATOM 8 N SER A 2 2.259 -2.368 -1.657 1.00 0.00 N ATOM 9 CA SER A 2 2.020 -3.617 -2.360 1.00 0.00 C ATOM 10 C SER A 2 2.618 -3.548 -3.767 1.00 0.00 C ATOM 11 O SER A 2 2.808 -2.462 -4.312 1.00 0.00 O ATOM 12 CB SER A 2 0.524 -3.930 -2.435 1.00 0.00 C ATOM 13 OG SER A 2 0.009 -4.376 -1.183 1.00 0.00 O ATOM 0 H SER A 2 2.849 -2.451 -0.829 1.00 0.00 H new ATOM 0 HA SER A 2 2.504 -4.420 -1.804 1.00 0.00 H new ATOM 0 HB2 SER A 2 -0.017 -3.039 -2.753 1.00 0.00 H new ATOM 0 HB3 SER A 2 0.351 -4.695 -3.192 1.00 0.00 H new ATOM 0 HG SER A 2 -0.949 -4.564 -1.271 1.00 0.00 H new ATOM 19 N SER A 3 2.899 -4.722 -4.314 1.00 0.00 N ATOM 20 CA SER A 3 3.472 -4.808 -5.646 1.00 0.00 C ATOM 21 C SER A 3 4.834 -4.113 -5.677 1.00 0.00 C ATOM 22 O SER A 3 4.924 -2.929 -6.001 1.00 0.00 O ATOM 23 CB SER A 3 2.538 -4.191 -6.689 1.00 0.00 C ATOM 24 OG SER A 3 2.189 -5.121 -7.711 1.00 0.00 O ATOM 0 H SER A 3 2.740 -5.621 -3.859 1.00 0.00 H new ATOM 0 HA SER A 3 3.603 -5.861 -5.893 1.00 0.00 H new ATOM 0 HB2 SER A 3 1.632 -3.835 -6.199 1.00 0.00 H new ATOM 0 HB3 SER A 3 3.020 -3.323 -7.138 1.00 0.00 H new ATOM 0 HG SER A 3 1.591 -4.689 -8.356 1.00 0.00 H new ATOM 30 N ARG A 4 5.861 -4.877 -5.334 1.00 0.00 N ATOM 31 CA ARG A 4 7.215 -4.349 -5.318 1.00 0.00 C ATOM 32 C ARG A 4 8.228 -5.479 -5.510 1.00 0.00 C ATOM 33 O ARG A 4 8.017 -6.594 -5.035 1.00 0.00 O ATOM 34 CB ARG A 4 7.509 -3.628 -4.001 1.00 0.00 C ATOM 35 CG ARG A 4 7.355 -2.114 -4.158 1.00 0.00 C ATOM 36 CD ARG A 4 6.069 -1.622 -3.491 1.00 0.00 C ATOM 37 NE ARG A 4 5.774 -0.237 -3.921 1.00 0.00 N ATOM 38 CZ ARG A 4 6.472 0.846 -3.517 1.00 0.00 C ATOM 39 NH1 ARG A 4 7.513 0.713 -2.669 1.00 0.00 N ATOM 40 NH2 ARG A 4 6.120 2.037 -3.965 1.00 0.00 N ATOM 0 H ARG A 4 5.783 -5.858 -5.065 1.00 0.00 H new ATOM 0 HA ARG A 4 7.302 -3.635 -6.137 1.00 0.00 H new ATOM 0 HB2 ARG A 4 6.832 -3.988 -3.226 1.00 0.00 H new ATOM 0 HB3 ARG A 4 8.522 -3.862 -3.672 1.00 0.00 H new ATOM 0 HG2 ARG A 4 8.214 -1.610 -3.716 1.00 0.00 H new ATOM 0 HG3 ARG A 4 7.343 -1.854 -5.216 1.00 0.00 H new ATOM 0 HD2 ARG A 4 5.239 -2.278 -3.754 1.00 0.00 H new ATOM 0 HD3 ARG A 4 6.174 -1.660 -2.407 1.00 0.00 H new ATOM 0 HE ARG A 4 4.995 -0.091 -4.563 1.00 0.00 H new ATOM 0 HH11 ARG A 4 7.778 -0.211 -2.328 1.00 0.00 H new ATOM 0 HH12 ARG A 4 8.035 1.536 -2.369 1.00 0.00 H new ATOM 0 HH21 ARG A 4 5.332 2.128 -4.606 1.00 0.00 H new ATOM 0 HH22 ARG A 4 6.636 2.866 -3.670 1.00 0.00 H new ATOM 53 N CYS A 5 9.306 -5.152 -6.208 1.00 0.00 N ATOM 54 CA CYS A 5 10.352 -6.126 -6.469 1.00 0.00 C ATOM 55 C CYS A 5 11.440 -5.450 -7.305 1.00 0.00 C ATOM 56 O CYS A 5 11.548 -5.696 -8.505 1.00 0.00 O ATOM 57 CB CYS A 5 9.801 -7.378 -7.154 1.00 0.00 C ATOM 58 SG CYS A 5 11.064 -8.623 -7.608 1.00 0.00 S ATOM 0 H CYS A 5 9.477 -4.226 -6.601 1.00 0.00 H new ATOM 0 HA CYS A 5 10.779 -6.466 -5.526 1.00 0.00 H new ATOM 0 HB2 CYS A 5 9.071 -7.846 -6.493 1.00 0.00 H new ATOM 0 HB3 CYS A 5 9.267 -7.077 -8.055 1.00 0.00 H new ATOM 63 N PRO A 6 12.239 -4.588 -6.620 1.00 0.00 N ATOM 64 CA PRO A 6 13.315 -3.875 -7.287 1.00 0.00 C ATOM 65 C PRO A 6 14.498 -4.803 -7.568 1.00 0.00 C ATOM 66 O PRO A 6 14.492 -5.963 -7.157 1.00 0.00 O ATOM 67 CB PRO A 6 13.667 -2.730 -6.351 1.00 0.00 C ATOM 68 CG PRO A 6 13.103 -3.114 -4.993 1.00 0.00 C ATOM 69 CD PRO A 6 12.140 -4.272 -5.198 1.00 0.00 C ATOM 0 HA PRO A 6 13.024 -3.496 -8.267 1.00 0.00 H new ATOM 0 HB2 PRO A 6 14.746 -2.586 -6.299 1.00 0.00 H new ATOM 0 HB3 PRO A 6 13.236 -1.792 -6.702 1.00 0.00 H new ATOM 0 HG2 PRO A 6 13.906 -3.401 -4.314 1.00 0.00 H new ATOM 0 HG3 PRO A 6 12.589 -2.266 -4.540 1.00 0.00 H new ATOM 0 HD2 PRO A 6 12.414 -5.129 -4.582 1.00 0.00 H new ATOM 0 HD3 PRO A 6 11.122 -3.994 -4.924 1.00 0.00 H new ATOM 77 N PRO A 7 15.510 -4.245 -8.283 1.00 0.00 N ATOM 78 CA PRO A 7 16.698 -5.010 -8.624 1.00 0.00 C ATOM 79 C PRO A 7 17.607 -5.181 -7.405 1.00 0.00 C ATOM 80 O PRO A 7 17.840 -4.230 -6.661 1.00 0.00 O ATOM 81 CB PRO A 7 17.356 -4.234 -9.752 1.00 0.00 C ATOM 82 CG PRO A 7 16.774 -2.831 -9.689 1.00 0.00 C ATOM 83 CD PRO A 7 15.551 -2.874 -8.786 1.00 0.00 C ATOM 0 HA PRO A 7 16.467 -6.027 -8.941 1.00 0.00 H new ATOM 0 HB2 PRO A 7 18.439 -4.213 -9.632 1.00 0.00 H new ATOM 0 HB3 PRO A 7 17.151 -4.699 -10.717 1.00 0.00 H new ATOM 0 HG2 PRO A 7 17.511 -2.129 -9.300 1.00 0.00 H new ATOM 0 HG3 PRO A 7 16.500 -2.486 -10.686 1.00 0.00 H new ATOM 0 HD2 PRO A 7 15.635 -2.155 -7.971 1.00 0.00 H new ATOM 0 HD3 PRO A 7 14.643 -2.627 -9.336 1.00 0.00 H new ATOM 91 N GLY A 8 18.097 -6.401 -7.239 1.00 0.00 N ATOM 92 CA GLY A 8 18.976 -6.709 -6.124 1.00 0.00 C ATOM 93 C GLY A 8 19.389 -8.183 -6.143 1.00 0.00 C ATOM 94 O GLY A 8 18.820 -9.000 -5.421 1.00 0.00 O ATOM 0 H GLY A 8 17.902 -7.188 -7.858 1.00 0.00 H new ATOM 0 HA2 GLY A 8 19.864 -6.078 -6.171 1.00 0.00 H new ATOM 0 HA3 GLY A 8 18.472 -6.481 -5.185 1.00 0.00 H new ATOM 98 N GLN A 9 20.376 -8.477 -6.976 1.00 0.00 N ATOM 99 CA GLN A 9 20.872 -9.837 -7.098 1.00 0.00 C ATOM 100 C GLN A 9 22.382 -9.875 -6.855 1.00 0.00 C ATOM 101 O GLN A 9 23.094 -10.670 -7.468 1.00 0.00 O ATOM 102 CB GLN A 9 20.522 -10.428 -8.465 1.00 0.00 C ATOM 103 CG GLN A 9 21.070 -9.555 -9.596 1.00 0.00 C ATOM 104 CD GLN A 9 21.693 -10.414 -10.699 1.00 0.00 C ATOM 105 OE1 GLN A 9 21.701 -11.633 -10.642 1.00 0.00 O ATOM 106 NE2 GLN A 9 22.212 -9.713 -11.702 1.00 0.00 N ATOM 0 H GLN A 9 20.846 -7.796 -7.573 1.00 0.00 H new ATOM 0 HA GLN A 9 20.386 -10.450 -6.339 1.00 0.00 H new ATOM 0 HB2 GLN A 9 20.933 -11.434 -8.546 1.00 0.00 H new ATOM 0 HB3 GLN A 9 19.440 -10.517 -8.561 1.00 0.00 H new ATOM 0 HG2 GLN A 9 20.267 -8.948 -10.013 1.00 0.00 H new ATOM 0 HG3 GLN A 9 21.817 -8.867 -9.200 1.00 0.00 H new ATOM 0 HE21 GLN A 9 22.171 -8.694 -11.687 1.00 0.00 H new ATOM 0 HE22 GLN A 9 22.651 -10.194 -12.487 1.00 0.00 H new ATOM 115 N PHE A 10 22.827 -9.007 -5.958 1.00 0.00 N ATOM 116 CA PHE A 10 24.240 -8.932 -5.626 1.00 0.00 C ATOM 117 C PHE A 10 24.703 -10.201 -4.909 1.00 0.00 C ATOM 118 O PHE A 10 24.111 -11.266 -5.079 1.00 0.00 O ATOM 119 CB PHE A 10 24.415 -7.736 -4.687 1.00 0.00 C ATOM 120 CG PHE A 10 23.649 -7.863 -3.369 1.00 0.00 C ATOM 121 CD1 PHE A 10 22.738 -8.859 -3.205 1.00 0.00 C ATOM 122 CD2 PHE A 10 23.878 -6.978 -2.362 1.00 0.00 C ATOM 123 CE1 PHE A 10 22.026 -8.976 -1.982 1.00 0.00 C ATOM 124 CE2 PHE A 10 23.167 -7.095 -1.139 1.00 0.00 C ATOM 125 CZ PHE A 10 22.256 -8.092 -0.974 1.00 0.00 C ATOM 0 H PHE A 10 22.234 -8.350 -5.451 1.00 0.00 H new ATOM 0 HA PHE A 10 24.831 -8.825 -6.535 1.00 0.00 H new ATOM 0 HB2 PHE A 10 25.476 -7.611 -4.468 1.00 0.00 H new ATOM 0 HB3 PHE A 10 24.087 -6.833 -5.201 1.00 0.00 H new ATOM 0 HD1 PHE A 10 22.556 -9.561 -4.005 1.00 0.00 H new ATOM 0 HD2 PHE A 10 24.601 -6.186 -2.493 1.00 0.00 H new ATOM 0 HE1 PHE A 10 21.302 -9.767 -1.852 1.00 0.00 H new ATOM 0 HE2 PHE A 10 23.349 -6.392 -0.339 1.00 0.00 H new ATOM 0 HZ PHE A 10 21.716 -8.182 -0.043 1.00 0.00 H new ATOM 135 N ARG A 11 25.757 -10.046 -4.121 1.00 0.00 N ATOM 136 CA ARG A 11 26.307 -11.167 -3.377 1.00 0.00 C ATOM 137 C ARG A 11 26.158 -10.929 -1.873 1.00 0.00 C ATOM 138 O ARG A 11 26.861 -11.543 -1.072 1.00 0.00 O ATOM 139 CB ARG A 11 27.785 -11.377 -3.710 1.00 0.00 C ATOM 140 CG ARG A 11 28.023 -12.771 -4.295 1.00 0.00 C ATOM 141 CD ARG A 11 29.494 -13.173 -4.173 1.00 0.00 C ATOM 142 NE ARG A 11 30.104 -13.275 -5.518 1.00 0.00 N ATOM 143 CZ ARG A 11 31.410 -13.539 -5.738 1.00 0.00 C ATOM 144 NH1 ARG A 11 32.254 -13.731 -4.703 1.00 0.00 N ATOM 145 NH2 ARG A 11 31.847 -13.607 -6.982 1.00 0.00 N ATOM 0 H ARG A 11 26.245 -9.161 -3.981 1.00 0.00 H new ATOM 0 HA ARG A 11 25.752 -12.060 -3.664 1.00 0.00 H new ATOM 0 HB2 ARG A 11 28.112 -10.619 -4.422 1.00 0.00 H new ATOM 0 HB3 ARG A 11 28.386 -11.249 -2.810 1.00 0.00 H new ATOM 0 HG2 ARG A 11 27.399 -13.499 -3.776 1.00 0.00 H new ATOM 0 HG3 ARG A 11 27.724 -12.785 -5.343 1.00 0.00 H new ATOM 0 HD2 ARG A 11 30.032 -12.437 -3.575 1.00 0.00 H new ATOM 0 HD3 ARG A 11 29.577 -14.128 -3.654 1.00 0.00 H new ATOM 0 HE ARG A 11 29.501 -13.137 -6.329 1.00 0.00 H new ATOM 0 HH11 ARG A 11 31.907 -13.677 -3.745 1.00 0.00 H new ATOM 0 HH12 ARG A 11 33.239 -13.930 -4.878 1.00 0.00 H new ATOM 0 HH21 ARG A 11 31.201 -13.461 -7.758 1.00 0.00 H new ATOM 0 HH22 ARG A 11 32.830 -13.805 -7.167 1.00 0.00 H new ATOM 158 N CYS A 12 25.239 -10.036 -1.535 1.00 0.00 N ATOM 159 CA CYS A 12 24.990 -9.710 -0.142 1.00 0.00 C ATOM 160 C CYS A 12 26.167 -8.880 0.376 1.00 0.00 C ATOM 161 O CYS A 12 26.785 -9.232 1.379 1.00 0.00 O ATOM 162 CB CYS A 12 24.763 -10.966 0.702 1.00 0.00 C ATOM 163 SG CYS A 12 24.313 -10.648 2.447 1.00 0.00 S ATOM 0 H CYS A 12 24.658 -9.528 -2.202 1.00 0.00 H new ATOM 0 HA CYS A 12 24.072 -9.127 -0.062 1.00 0.00 H new ATOM 0 HB2 CYS A 12 23.973 -11.559 0.240 1.00 0.00 H new ATOM 0 HB3 CYS A 12 25.670 -11.570 0.680 1.00 0.00 H new ATOM 168 N SER A 13 26.441 -7.795 -0.333 1.00 0.00 N ATOM 169 CA SER A 13 27.533 -6.913 0.042 1.00 0.00 C ATOM 170 C SER A 13 27.132 -5.455 -0.193 1.00 0.00 C ATOM 171 O SER A 13 27.966 -4.556 -0.103 1.00 0.00 O ATOM 172 CB SER A 13 28.804 -7.246 -0.742 1.00 0.00 C ATOM 173 OG SER A 13 28.535 -7.481 -2.121 1.00 0.00 O ATOM 0 H SER A 13 25.926 -7.507 -1.165 1.00 0.00 H new ATOM 0 HA SER A 13 27.743 -7.060 1.102 1.00 0.00 H new ATOM 0 HB2 SER A 13 29.514 -6.425 -0.646 1.00 0.00 H new ATOM 0 HB3 SER A 13 29.276 -8.128 -0.309 1.00 0.00 H new ATOM 0 HG SER A 13 29.372 -7.688 -2.587 1.00 0.00 H new ATOM 179 N GLU A 14 25.854 -5.266 -0.489 1.00 0.00 N ATOM 180 CA GLU A 14 25.332 -3.933 -0.737 1.00 0.00 C ATOM 181 C GLU A 14 23.863 -4.008 -1.156 1.00 0.00 C ATOM 182 O GLU A 14 23.545 -4.521 -2.228 1.00 0.00 O ATOM 183 CB GLU A 14 26.167 -3.205 -1.792 1.00 0.00 C ATOM 184 CG GLU A 14 26.468 -4.121 -2.980 1.00 0.00 C ATOM 185 CD GLU A 14 27.388 -3.427 -3.988 1.00 0.00 C ATOM 186 OE1 GLU A 14 28.253 -2.632 -3.592 1.00 0.00 O ATOM 187 OE2 GLU A 14 27.179 -3.740 -5.222 1.00 0.00 O ATOM 0 H GLU A 14 25.165 -6.014 -0.563 1.00 0.00 H new ATOM 0 HA GLU A 14 25.397 -3.360 0.188 1.00 0.00 H new ATOM 0 HB2 GLU A 14 25.633 -2.320 -2.137 1.00 0.00 H new ATOM 0 HB3 GLU A 14 27.101 -2.861 -1.348 1.00 0.00 H new ATOM 0 HG2 GLU A 14 26.937 -5.039 -2.626 1.00 0.00 H new ATOM 0 HG3 GLU A 14 25.537 -4.407 -3.469 1.00 0.00 H new ATOM 195 N PRO A 15 22.983 -3.475 -0.266 1.00 0.00 N ATOM 196 CA PRO A 15 21.555 -3.477 -0.534 1.00 0.00 C ATOM 197 C PRO A 15 21.191 -2.420 -1.578 1.00 0.00 C ATOM 198 O PRO A 15 21.283 -1.222 -1.313 1.00 0.00 O ATOM 199 CB PRO A 15 20.902 -3.227 0.816 1.00 0.00 C ATOM 200 CG PRO A 15 21.987 -2.635 1.701 1.00 0.00 C ATOM 201 CD PRO A 15 23.324 -2.860 1.013 1.00 0.00 C ATOM 0 HA PRO A 15 21.209 -4.418 -0.962 1.00 0.00 H new ATOM 0 HB2 PRO A 15 20.059 -2.543 0.721 1.00 0.00 H new ATOM 0 HB3 PRO A 15 20.515 -4.153 1.240 1.00 0.00 H new ATOM 0 HG2 PRO A 15 21.813 -1.571 1.858 1.00 0.00 H new ATOM 0 HG3 PRO A 15 21.979 -3.108 2.683 1.00 0.00 H new ATOM 0 HD2 PRO A 15 23.859 -1.921 0.871 1.00 0.00 H new ATOM 0 HD3 PRO A 15 23.970 -3.509 1.605 1.00 0.00 H new ATOM 209 N PRO A 16 20.775 -2.914 -2.775 1.00 0.00 N ATOM 210 CA PRO A 16 20.398 -2.026 -3.861 1.00 0.00 C ATOM 211 C PRO A 16 19.026 -1.399 -3.604 1.00 0.00 C ATOM 212 O PRO A 16 18.901 -0.177 -3.533 1.00 0.00 O ATOM 213 CB PRO A 16 20.430 -2.894 -5.109 1.00 0.00 C ATOM 214 CG PRO A 16 20.370 -4.331 -4.618 1.00 0.00 C ATOM 215 CD PRO A 16 20.654 -4.326 -3.125 1.00 0.00 C ATOM 0 HA PRO A 16 21.075 -1.178 -3.965 1.00 0.00 H new ATOM 0 HB2 PRO A 16 19.587 -2.669 -5.763 1.00 0.00 H new ATOM 0 HB3 PRO A 16 21.338 -2.716 -5.686 1.00 0.00 H new ATOM 0 HG2 PRO A 16 19.389 -4.762 -4.818 1.00 0.00 H new ATOM 0 HG3 PRO A 16 21.102 -4.945 -5.144 1.00 0.00 H new ATOM 0 HD2 PRO A 16 19.849 -4.805 -2.567 1.00 0.00 H new ATOM 0 HD3 PRO A 16 21.569 -4.871 -2.894 1.00 0.00 H new ATOM 223 N GLY A 17 18.031 -2.263 -3.472 1.00 0.00 N ATOM 224 CA GLY A 17 16.673 -1.809 -3.225 1.00 0.00 C ATOM 225 C GLY A 17 15.986 -2.681 -2.172 1.00 0.00 C ATOM 226 O GLY A 17 15.008 -3.365 -2.469 1.00 0.00 O ATOM 0 H GLY A 17 18.138 -3.276 -3.531 1.00 0.00 H new ATOM 0 HA2 GLY A 17 16.688 -0.772 -2.890 1.00 0.00 H new ATOM 0 HA3 GLY A 17 16.102 -1.836 -4.153 1.00 0.00 H new ATOM 230 N ALA A 18 16.526 -2.629 -0.963 1.00 0.00 N ATOM 231 CA ALA A 18 15.978 -3.405 0.136 1.00 0.00 C ATOM 232 C ALA A 18 14.450 -3.340 0.089 1.00 0.00 C ATOM 233 O ALA A 18 13.873 -2.255 0.044 1.00 0.00 O ATOM 234 CB ALA A 18 16.543 -2.887 1.460 1.00 0.00 C ATOM 0 H ALA A 18 17.338 -2.061 -0.721 1.00 0.00 H new ATOM 0 HA ALA A 18 16.266 -4.452 0.047 1.00 0.00 H new ATOM 0 HB1 ALA A 18 16.131 -3.470 2.284 1.00 0.00 H new ATOM 0 HB2 ALA A 18 17.629 -2.983 1.455 1.00 0.00 H new ATOM 0 HB3 ALA A 18 16.272 -1.839 1.586 1.00 0.00 H new ATOM 240 N HIS A 19 13.839 -4.515 0.099 1.00 0.00 N ATOM 241 CA HIS A 19 12.389 -4.605 0.058 1.00 0.00 C ATOM 242 C HIS A 19 11.965 -6.075 0.064 1.00 0.00 C ATOM 243 O HIS A 19 11.774 -6.674 -0.993 1.00 0.00 O ATOM 244 CB HIS A 19 11.830 -3.832 -1.138 1.00 0.00 C ATOM 245 CG HIS A 19 10.913 -2.694 -0.760 1.00 0.00 C ATOM 246 ND1 HIS A 19 11.257 -1.365 -0.934 1.00 0.00 N ATOM 247 CD2 HIS A 19 9.662 -2.700 -0.217 1.00 0.00 C ATOM 248 CE1 HIS A 19 10.251 -0.613 -0.510 1.00 0.00 C ATOM 249 NE2 HIS A 19 9.264 -1.443 -0.066 1.00 0.00 N ATOM 0 H HIS A 19 14.321 -5.413 0.135 1.00 0.00 H new ATOM 0 HA HIS A 19 11.967 -4.138 0.948 1.00 0.00 H new ATOM 0 HB2 HIS A 19 12.661 -3.437 -1.722 1.00 0.00 H new ATOM 0 HB3 HIS A 19 11.287 -4.523 -1.783 1.00 0.00 H new ATOM 0 HD2 HIS A 19 9.092 -3.579 0.046 1.00 0.00 H new ATOM 0 HE1 HIS A 19 10.219 0.467 -0.515 1.00 0.00 H new ATOM 0 HE2 HIS A 19 8.367 -1.146 0.319 1.00 0.00 H new ATOM 257 N GLY A 20 11.831 -6.614 1.267 1.00 0.00 N ATOM 258 CA GLY A 20 11.434 -8.003 1.425 1.00 0.00 C ATOM 259 C GLY A 20 10.332 -8.374 0.430 1.00 0.00 C ATOM 260 O GLY A 20 10.174 -9.544 0.082 1.00 0.00 O ATOM 0 H GLY A 20 11.990 -6.114 2.142 1.00 0.00 H new ATOM 0 HA2 GLY A 20 12.297 -8.651 1.275 1.00 0.00 H new ATOM 0 HA3 GLY A 20 11.082 -8.171 2.443 1.00 0.00 H new ATOM 264 N GLU A 21 9.600 -7.358 0.000 1.00 0.00 N ATOM 265 CA GLU A 21 8.518 -7.563 -0.948 1.00 0.00 C ATOM 266 C GLU A 21 8.926 -8.591 -2.004 1.00 0.00 C ATOM 267 O GLU A 21 8.087 -9.341 -2.502 1.00 0.00 O ATOM 268 CB GLU A 21 8.102 -6.242 -1.600 1.00 0.00 C ATOM 269 CG GLU A 21 6.596 -6.212 -1.866 1.00 0.00 C ATOM 270 CD GLU A 21 5.911 -5.139 -1.018 1.00 0.00 C ATOM 271 OE1 GLU A 21 6.286 -3.959 -1.089 1.00 0.00 O ATOM 272 OE2 GLU A 21 4.954 -5.567 -0.265 1.00 0.00 O ATOM 0 H GLU A 21 9.735 -6.390 0.291 1.00 0.00 H new ATOM 0 HA GLU A 21 7.655 -7.950 -0.406 1.00 0.00 H new ATOM 0 HB2 GLU A 21 8.377 -5.410 -0.952 1.00 0.00 H new ATOM 0 HB3 GLU A 21 8.643 -6.109 -2.537 1.00 0.00 H new ATOM 0 HG2 GLU A 21 6.414 -6.017 -2.923 1.00 0.00 H new ATOM 0 HG3 GLU A 21 6.164 -7.188 -1.643 1.00 0.00 H new ATOM 280 N CYS A 22 10.213 -8.594 -2.316 1.00 0.00 N ATOM 281 CA CYS A 22 10.743 -9.518 -3.304 1.00 0.00 C ATOM 282 C CYS A 22 12.005 -10.164 -2.730 1.00 0.00 C ATOM 283 O CYS A 22 11.987 -11.330 -2.338 1.00 0.00 O ATOM 284 CB CYS A 22 11.013 -8.824 -4.640 1.00 0.00 C ATOM 285 SG CYS A 22 11.325 -9.955 -6.044 1.00 0.00 S ATOM 0 H CYS A 22 10.906 -7.970 -1.901 1.00 0.00 H new ATOM 0 HA CYS A 22 10.005 -10.292 -3.515 1.00 0.00 H new ATOM 0 HB2 CYS A 22 10.159 -8.192 -4.884 1.00 0.00 H new ATOM 0 HB3 CYS A 22 11.874 -8.166 -4.524 1.00 0.00 H new ATOM 290 N TYR A 23 13.072 -9.378 -2.699 1.00 0.00 N ATOM 291 CA TYR A 23 14.341 -9.859 -2.180 1.00 0.00 C ATOM 292 C TYR A 23 14.455 -9.593 -0.678 1.00 0.00 C ATOM 293 O TYR A 23 13.901 -8.617 -0.173 1.00 0.00 O ATOM 294 CB TYR A 23 15.424 -9.063 -2.911 1.00 0.00 C ATOM 295 CG TYR A 23 16.357 -9.922 -3.767 1.00 0.00 C ATOM 296 CD1 TYR A 23 15.975 -10.299 -5.038 1.00 0.00 C ATOM 297 CD2 TYR A 23 17.581 -10.319 -3.267 1.00 0.00 C ATOM 298 CE1 TYR A 23 16.853 -11.108 -5.843 1.00 0.00 C ATOM 299 CE2 TYR A 23 18.459 -11.128 -4.073 1.00 0.00 C ATOM 300 CZ TYR A 23 18.051 -11.482 -5.321 1.00 0.00 C ATOM 301 OH TYR A 23 18.880 -12.246 -6.082 1.00 0.00 O ATOM 0 H TYR A 23 13.083 -8.412 -3.025 1.00 0.00 H new ATOM 0 HA TYR A 23 14.436 -10.934 -2.334 1.00 0.00 H new ATOM 0 HB2 TYR A 23 14.946 -8.319 -3.548 1.00 0.00 H new ATOM 0 HB3 TYR A 23 16.019 -8.520 -2.177 1.00 0.00 H new ATOM 0 HD1 TYR A 23 15.018 -9.987 -5.429 1.00 0.00 H new ATOM 0 HD2 TYR A 23 17.880 -10.023 -2.272 1.00 0.00 H new ATOM 0 HE1 TYR A 23 16.566 -11.411 -6.839 1.00 0.00 H new ATOM 0 HE2 TYR A 23 19.419 -11.446 -3.695 1.00 0.00 H new ATOM 0 HH TYR A 23 19.701 -12.437 -5.581 1.00 0.00 H new ATOM 311 N PRO A 24 15.195 -10.501 0.012 1.00 0.00 N ATOM 312 CA PRO A 24 15.388 -10.374 1.447 1.00 0.00 C ATOM 313 C PRO A 24 16.389 -9.262 1.769 1.00 0.00 C ATOM 314 O PRO A 24 16.847 -9.144 2.904 1.00 0.00 O ATOM 315 CB PRO A 24 15.857 -11.746 1.904 1.00 0.00 C ATOM 316 CG PRO A 24 16.353 -12.454 0.654 1.00 0.00 C ATOM 317 CD PRO A 24 15.865 -11.669 -0.552 1.00 0.00 C ATOM 0 HA PRO A 24 14.477 -10.085 1.970 1.00 0.00 H new ATOM 0 HB2 PRO A 24 16.651 -11.660 2.646 1.00 0.00 H new ATOM 0 HB3 PRO A 24 15.044 -12.301 2.371 1.00 0.00 H new ATOM 0 HG2 PRO A 24 17.441 -12.513 0.656 1.00 0.00 H new ATOM 0 HG3 PRO A 24 15.978 -13.477 0.621 1.00 0.00 H new ATOM 0 HD2 PRO A 24 16.694 -11.377 -1.196 1.00 0.00 H new ATOM 0 HD3 PRO A 24 15.182 -12.262 -1.160 1.00 0.00 H new ATOM 325 N GLN A 25 16.700 -8.476 0.749 1.00 0.00 N ATOM 326 CA GLN A 25 17.638 -7.378 0.908 1.00 0.00 C ATOM 327 C GLN A 25 17.344 -6.612 2.200 1.00 0.00 C ATOM 328 O GLN A 25 18.226 -5.956 2.751 1.00 0.00 O ATOM 329 CB GLN A 25 17.602 -6.445 -0.303 1.00 0.00 C ATOM 330 CG GLN A 25 18.418 -7.020 -1.463 1.00 0.00 C ATOM 331 CD GLN A 25 17.767 -6.689 -2.808 1.00 0.00 C ATOM 332 OE1 GLN A 25 17.428 -7.558 -3.593 1.00 0.00 O ATOM 333 NE2 GLN A 25 17.613 -5.386 -3.028 1.00 0.00 N ATOM 0 H GLN A 25 16.319 -8.578 -0.192 1.00 0.00 H new ATOM 0 HA GLN A 25 18.644 -7.792 0.975 1.00 0.00 H new ATOM 0 HB2 GLN A 25 16.570 -6.294 -0.619 1.00 0.00 H new ATOM 0 HB3 GLN A 25 17.997 -5.468 -0.025 1.00 0.00 H new ATOM 0 HG2 GLN A 25 19.430 -6.616 -1.436 1.00 0.00 H new ATOM 0 HG3 GLN A 25 18.503 -8.101 -1.352 1.00 0.00 H new ATOM 0 HE21 GLN A 25 17.919 -4.711 -2.328 1.00 0.00 H new ATOM 0 HE22 GLN A 25 17.189 -5.062 -3.897 1.00 0.00 H new ATOM 342 N ASP A 26 16.100 -6.721 2.644 1.00 0.00 N ATOM 343 CA ASP A 26 15.679 -6.047 3.860 1.00 0.00 C ATOM 344 C ASP A 26 16.677 -6.351 4.979 1.00 0.00 C ATOM 345 O ASP A 26 17.087 -5.451 5.712 1.00 0.00 O ATOM 346 CB ASP A 26 14.301 -6.535 4.311 1.00 0.00 C ATOM 347 CG ASP A 26 14.037 -6.429 5.815 1.00 0.00 C ATOM 348 OD1 ASP A 26 14.126 -7.422 6.551 1.00 0.00 O ATOM 349 OD2 ASP A 26 13.723 -5.248 6.231 1.00 0.00 O ATOM 0 H ASP A 26 15.371 -7.266 2.183 1.00 0.00 H new ATOM 0 HA ASP A 26 15.634 -4.978 3.654 1.00 0.00 H new ATOM 0 HB2 ASP A 26 13.539 -5.963 3.782 1.00 0.00 H new ATOM 0 HB3 ASP A 26 14.184 -7.576 4.009 1.00 0.00 H new ATOM 355 N TRP A 27 17.040 -7.621 5.076 1.00 0.00 N ATOM 356 CA TRP A 27 17.983 -8.054 6.093 1.00 0.00 C ATOM 357 C TRP A 27 19.127 -7.040 6.141 1.00 0.00 C ATOM 358 O TRP A 27 19.645 -6.733 7.213 1.00 0.00 O ATOM 359 CB TRP A 27 18.461 -9.483 5.825 1.00 0.00 C ATOM 360 CG TRP A 27 17.418 -10.557 6.136 1.00 0.00 C ATOM 361 CD1 TRP A 27 16.089 -10.489 5.973 1.00 0.00 C ATOM 362 CD2 TRP A 27 17.672 -11.872 6.675 1.00 0.00 C ATOM 363 NE1 TRP A 27 15.471 -11.659 6.365 1.00 0.00 N ATOM 364 CE2 TRP A 27 16.464 -12.527 6.805 1.00 0.00 C ATOM 365 CE3 TRP A 27 18.882 -12.488 7.039 1.00 0.00 C ATOM 366 CZ2 TRP A 27 16.348 -13.831 7.301 1.00 0.00 C ATOM 367 CZ3 TRP A 27 18.749 -13.791 7.533 1.00 0.00 C ATOM 368 CH2 TRP A 27 17.541 -14.464 7.671 1.00 0.00 C ATOM 0 H TRP A 27 16.698 -8.364 4.467 1.00 0.00 H new ATOM 0 HA TRP A 27 17.506 -8.086 7.072 1.00 0.00 H new ATOM 0 HB2 TRP A 27 18.753 -9.567 4.778 1.00 0.00 H new ATOM 0 HB3 TRP A 27 19.353 -9.674 6.421 1.00 0.00 H new ATOM 0 HD1 TRP A 27 15.568 -9.627 5.584 1.00 0.00 H new ATOM 0 HE1 TRP A 27 14.470 -11.852 6.337 1.00 0.00 H new ATOM 0 HE3 TRP A 27 19.838 -11.995 6.945 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 15.391 -14.322 7.393 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 19.649 -14.310 7.828 1.00 0.00 H new ATOM 0 HH2 TRP A 27 17.522 -15.471 8.062 1.00 0.00 H new ATOM 379 N LEU A 28 19.488 -6.547 4.965 1.00 0.00 N ATOM 380 CA LEU A 28 20.561 -5.574 4.858 1.00 0.00 C ATOM 381 C LEU A 28 20.041 -4.199 5.285 1.00 0.00 C ATOM 382 O LEU A 28 18.841 -3.939 5.222 1.00 0.00 O ATOM 383 CB LEU A 28 21.165 -5.594 3.453 1.00 0.00 C ATOM 384 CG LEU A 28 21.675 -6.950 2.961 1.00 0.00 C ATOM 385 CD1 LEU A 28 20.635 -7.638 2.075 1.00 0.00 C ATOM 386 CD2 LEU A 28 23.024 -6.805 2.254 1.00 0.00 C ATOM 0 H LEU A 28 19.056 -6.804 4.078 1.00 0.00 H new ATOM 0 HA LEU A 28 21.377 -5.831 5.534 1.00 0.00 H new ATOM 0 HB2 LEU A 28 20.413 -5.234 2.751 1.00 0.00 H new ATOM 0 HB3 LEU A 28 21.992 -4.885 3.425 1.00 0.00 H new ATOM 0 HG LEU A 28 21.833 -7.590 3.829 1.00 0.00 H new ATOM 0 HD11 LEU A 28 21.023 -8.600 1.739 1.00 0.00 H new ATOM 0 HD12 LEU A 28 19.719 -7.795 2.644 1.00 0.00 H new ATOM 0 HD13 LEU A 28 20.422 -7.010 1.210 1.00 0.00 H new ATOM 0 HD21 LEU A 28 23.364 -7.783 1.914 1.00 0.00 H new ATOM 0 HD22 LEU A 28 22.916 -6.141 1.397 1.00 0.00 H new ATOM 0 HD23 LEU A 28 23.755 -6.388 2.947 1.00 0.00 H new ATOM 398 N CYS A 29 20.971 -3.356 5.708 1.00 0.00 N ATOM 399 CA CYS A 29 20.622 -2.015 6.145 1.00 0.00 C ATOM 400 C CYS A 29 19.388 -2.109 7.045 1.00 0.00 C ATOM 401 O CYS A 29 18.276 -1.807 6.614 1.00 0.00 O ATOM 402 CB CYS A 29 20.392 -1.076 4.959 1.00 0.00 C ATOM 403 SG CYS A 29 21.686 0.198 4.728 1.00 0.00 S ATOM 0 H CYS A 29 21.966 -3.575 5.757 1.00 0.00 H new ATOM 0 HA CYS A 29 21.450 -1.586 6.709 1.00 0.00 H new ATOM 0 HB2 CYS A 29 20.322 -1.672 4.049 1.00 0.00 H new ATOM 0 HB3 CYS A 29 19.431 -0.579 5.088 1.00 0.00 H new ATOM 408 N ASP A 30 19.626 -2.528 8.279 1.00 0.00 N ATOM 409 CA ASP A 30 18.548 -2.666 9.244 1.00 0.00 C ATOM 410 C ASP A 30 19.000 -2.098 10.591 1.00 0.00 C ATOM 411 O ASP A 30 18.307 -1.272 11.184 1.00 0.00 O ATOM 412 CB ASP A 30 18.178 -4.136 9.450 1.00 0.00 C ATOM 413 CG ASP A 30 19.070 -4.895 10.434 1.00 0.00 C ATOM 414 OD1 ASP A 30 18.861 -4.707 11.652 1.00 0.00 O ATOM 415 OD2 ASP A 30 19.941 -5.647 9.946 1.00 0.00 O ATOM 0 H ASP A 30 20.550 -2.777 8.633 1.00 0.00 H new ATOM 0 HA ASP A 30 17.681 -2.127 8.861 1.00 0.00 H new ATOM 0 HB2 ASP A 30 17.147 -4.190 9.801 1.00 0.00 H new ATOM 0 HB3 ASP A 30 18.213 -4.643 8.486 1.00 0.00 H new ATOM 420 N GLY A 31 20.158 -2.564 11.035 1.00 0.00 N ATOM 421 CA GLY A 31 20.710 -2.113 12.301 1.00 0.00 C ATOM 422 C GLY A 31 22.038 -2.812 12.600 1.00 0.00 C ATOM 423 O GLY A 31 23.012 -2.165 12.982 1.00 0.00 O ATOM 0 H GLY A 31 20.729 -3.249 10.541 1.00 0.00 H new ATOM 0 HA2 GLY A 31 20.861 -1.034 12.272 1.00 0.00 H new ATOM 0 HA3 GLY A 31 20.000 -2.314 13.104 1.00 0.00 H new ATOM 427 N HIS A 32 22.033 -4.124 12.416 1.00 0.00 N ATOM 428 CA HIS A 32 23.225 -4.918 12.662 1.00 0.00 C ATOM 429 C HIS A 32 23.659 -5.607 11.366 1.00 0.00 C ATOM 430 O HIS A 32 22.838 -6.204 10.671 1.00 0.00 O ATOM 431 CB HIS A 32 22.994 -5.904 13.809 1.00 0.00 C ATOM 432 CG HIS A 32 23.633 -5.490 15.112 1.00 0.00 C ATOM 433 ND1 HIS A 32 23.054 -5.739 16.344 1.00 0.00 N ATOM 434 CD2 HIS A 32 24.808 -4.843 15.363 1.00 0.00 C ATOM 435 CE1 HIS A 32 23.851 -5.259 17.287 1.00 0.00 C ATOM 436 NE2 HIS A 32 24.937 -4.703 16.677 1.00 0.00 N ATOM 0 H HIS A 32 21.223 -4.657 12.100 1.00 0.00 H new ATOM 0 HA HIS A 32 24.041 -4.268 12.978 1.00 0.00 H new ATOM 0 HB2 HIS A 32 21.921 -6.021 13.963 1.00 0.00 H new ATOM 0 HB3 HIS A 32 23.383 -6.880 13.519 1.00 0.00 H new ATOM 0 HD2 HIS A 32 25.513 -4.503 14.619 1.00 0.00 H new ATOM 0 HE1 HIS A 32 23.672 -5.301 18.351 1.00 0.00 H new ATOM 0 HE2 HIS A 32 25.720 -4.254 17.152 1.00 0.00 H new ATOM 444 N PRO A 33 24.982 -5.498 11.073 1.00 0.00 N ATOM 445 CA PRO A 33 25.535 -6.103 9.873 1.00 0.00 C ATOM 446 C PRO A 33 25.660 -7.620 10.032 1.00 0.00 C ATOM 447 O PRO A 33 26.115 -8.105 11.067 1.00 0.00 O ATOM 448 CB PRO A 33 26.875 -5.416 9.668 1.00 0.00 C ATOM 449 CG PRO A 33 27.233 -4.790 11.006 1.00 0.00 C ATOM 450 CD PRO A 33 25.984 -4.799 11.873 1.00 0.00 C ATOM 0 HA PRO A 33 24.895 -5.968 9.001 1.00 0.00 H new ATOM 0 HB2 PRO A 33 27.636 -6.131 9.355 1.00 0.00 H new ATOM 0 HB3 PRO A 33 26.810 -4.658 8.887 1.00 0.00 H new ATOM 0 HG2 PRO A 33 28.036 -5.349 11.487 1.00 0.00 H new ATOM 0 HG3 PRO A 33 27.594 -3.771 10.867 1.00 0.00 H new ATOM 0 HD2 PRO A 33 26.162 -5.310 12.819 1.00 0.00 H new ATOM 0 HD3 PRO A 33 25.662 -3.786 12.114 1.00 0.00 H new ATOM 458 N ASP A 34 25.247 -8.328 8.990 1.00 0.00 N ATOM 459 CA ASP A 34 25.306 -9.779 9.001 1.00 0.00 C ATOM 460 C ASP A 34 25.330 -10.295 7.560 1.00 0.00 C ATOM 461 O ASP A 34 24.356 -10.880 7.090 1.00 0.00 O ATOM 462 CB ASP A 34 24.080 -10.376 9.695 1.00 0.00 C ATOM 463 CG ASP A 34 22.961 -9.378 10.002 1.00 0.00 C ATOM 464 OD1 ASP A 34 22.541 -8.687 9.049 1.00 0.00 O ATOM 465 OD2 ASP A 34 22.552 -9.329 11.182 1.00 0.00 O ATOM 0 H ASP A 34 24.870 -7.923 8.133 1.00 0.00 H new ATOM 0 HA ASP A 34 26.206 -10.075 9.540 1.00 0.00 H new ATOM 0 HB2 ASP A 34 23.676 -11.170 9.067 1.00 0.00 H new ATOM 0 HB3 ASP A 34 24.399 -10.840 10.628 1.00 0.00 H new ATOM 470 N CYS A 35 26.454 -10.058 6.900 1.00 0.00 N ATOM 471 CA CYS A 35 26.619 -10.491 5.523 1.00 0.00 C ATOM 472 C CYS A 35 27.984 -11.169 5.392 1.00 0.00 C ATOM 473 O CYS A 35 28.602 -11.527 6.393 1.00 0.00 O ATOM 474 CB CYS A 35 26.463 -9.327 4.541 1.00 0.00 C ATOM 475 SG CYS A 35 24.973 -9.410 3.483 1.00 0.00 S ATOM 0 H CYS A 35 27.260 -9.572 7.293 1.00 0.00 H new ATOM 0 HA CYS A 35 25.835 -11.204 5.267 1.00 0.00 H new ATOM 0 HB2 CYS A 35 26.439 -8.395 5.105 1.00 0.00 H new ATOM 0 HB3 CYS A 35 27.344 -9.290 3.901 1.00 0.00 H new ATOM 480 N ASP A 36 28.414 -11.326 4.149 1.00 0.00 N ATOM 481 CA ASP A 36 29.695 -11.955 3.874 1.00 0.00 C ATOM 482 C ASP A 36 30.706 -11.532 4.942 1.00 0.00 C ATOM 483 O ASP A 36 31.426 -12.368 5.486 1.00 0.00 O ATOM 484 CB ASP A 36 30.240 -11.523 2.511 1.00 0.00 C ATOM 485 CG ASP A 36 31.337 -12.422 1.939 1.00 0.00 C ATOM 486 OD1 ASP A 36 31.970 -13.201 2.668 1.00 0.00 O ATOM 487 OD2 ASP A 36 31.537 -12.299 0.670 1.00 0.00 O ATOM 0 H ASP A 36 27.898 -11.029 3.321 1.00 0.00 H new ATOM 0 HA ASP A 36 29.547 -13.035 3.878 1.00 0.00 H new ATOM 0 HB2 ASP A 36 29.414 -11.487 1.801 1.00 0.00 H new ATOM 0 HB3 ASP A 36 30.630 -10.509 2.597 1.00 0.00 H new ATOM 493 N ASP A 37 30.727 -10.235 5.211 1.00 0.00 N ATOM 494 CA ASP A 37 31.637 -9.691 6.204 1.00 0.00 C ATOM 495 C ASP A 37 30.848 -8.839 7.200 1.00 0.00 C ATOM 496 O ASP A 37 30.790 -9.158 8.387 1.00 0.00 O ATOM 497 CB ASP A 37 32.695 -8.799 5.552 1.00 0.00 C ATOM 498 CG ASP A 37 34.091 -8.892 6.172 1.00 0.00 C ATOM 499 OD1 ASP A 37 34.954 -9.642 5.693 1.00 0.00 O ATOM 500 OD2 ASP A 37 34.279 -8.143 7.206 1.00 0.00 O ATOM 0 H ASP A 37 30.128 -9.545 4.758 1.00 0.00 H new ATOM 0 HA ASP A 37 32.128 -10.526 6.704 1.00 0.00 H new ATOM 0 HB2 ASP A 37 32.765 -9.057 4.495 1.00 0.00 H new ATOM 0 HB3 ASP A 37 32.359 -7.764 5.605 1.00 0.00 H new ATOM 506 N GLY A 38 30.261 -7.771 6.681 1.00 0.00 N ATOM 507 CA GLY A 38 29.478 -6.870 7.510 1.00 0.00 C ATOM 508 C GLY A 38 29.424 -5.469 6.898 1.00 0.00 C ATOM 509 O GLY A 38 29.561 -4.473 7.606 1.00 0.00 O ATOM 0 H GLY A 38 30.312 -7.509 5.697 1.00 0.00 H new ATOM 0 HA2 GLY A 38 28.467 -7.261 7.623 1.00 0.00 H new ATOM 0 HA3 GLY A 38 29.913 -6.818 8.508 1.00 0.00 H new ATOM 513 N ARG A 39 29.226 -5.437 5.588 1.00 0.00 N ATOM 514 CA ARG A 39 29.153 -4.175 4.873 1.00 0.00 C ATOM 515 C ARG A 39 27.732 -3.938 4.358 1.00 0.00 C ATOM 516 O ARG A 39 27.427 -2.866 3.837 1.00 0.00 O ATOM 517 CB ARG A 39 30.126 -4.153 3.693 1.00 0.00 C ATOM 518 CG ARG A 39 30.053 -5.459 2.898 1.00 0.00 C ATOM 519 CD ARG A 39 30.905 -5.377 1.630 1.00 0.00 C ATOM 520 NE ARG A 39 30.469 -4.232 0.801 1.00 0.00 N ATOM 521 CZ ARG A 39 31.108 -3.819 -0.315 1.00 0.00 C ATOM 522 NH1 ARG A 39 32.218 -4.456 -0.744 1.00 0.00 N ATOM 523 NH2 ARG A 39 30.630 -2.783 -0.979 1.00 0.00 N ATOM 0 H ARG A 39 29.114 -6.265 5.004 1.00 0.00 H new ATOM 0 HA ARG A 39 29.427 -3.383 5.570 1.00 0.00 H new ATOM 0 HB2 ARG A 39 29.893 -3.312 3.040 1.00 0.00 H new ATOM 0 HB3 ARG A 39 31.142 -4.001 4.057 1.00 0.00 H new ATOM 0 HG2 ARG A 39 30.397 -6.286 3.519 1.00 0.00 H new ATOM 0 HG3 ARG A 39 29.017 -5.669 2.632 1.00 0.00 H new ATOM 0 HD2 ARG A 39 31.956 -5.265 1.895 1.00 0.00 H new ATOM 0 HD3 ARG A 39 30.816 -6.303 1.062 1.00 0.00 H new ATOM 0 HE ARG A 39 29.634 -3.723 1.090 1.00 0.00 H new ATOM 0 HH11 ARG A 39 32.580 -5.256 -0.224 1.00 0.00 H new ATOM 0 HH12 ARG A 39 32.695 -4.138 -1.588 1.00 0.00 H new ATOM 0 HH21 ARG A 39 29.791 -2.308 -0.647 1.00 0.00 H new ATOM 0 HH22 ARG A 39 31.100 -2.458 -1.824 1.00 0.00 H new ATOM 536 N ASP A 40 26.900 -4.956 4.521 1.00 0.00 N ATOM 537 CA ASP A 40 25.518 -4.873 4.079 1.00 0.00 C ATOM 538 C ASP A 40 24.925 -3.535 4.526 1.00 0.00 C ATOM 539 O ASP A 40 24.004 -3.019 3.894 1.00 0.00 O ATOM 540 CB ASP A 40 24.675 -5.993 4.692 1.00 0.00 C ATOM 541 CG ASP A 40 24.655 -6.024 6.221 1.00 0.00 C ATOM 542 OD1 ASP A 40 25.668 -5.590 6.811 1.00 0.00 O ATOM 543 OD2 ASP A 40 23.627 -6.481 6.766 1.00 0.00 O ATOM 0 H ASP A 40 27.156 -5.843 4.953 1.00 0.00 H new ATOM 0 HA ASP A 40 25.504 -4.966 2.993 1.00 0.00 H new ATOM 0 HB2 ASP A 40 23.651 -5.895 4.332 1.00 0.00 H new ATOM 0 HB3 ASP A 40 25.050 -6.950 4.329 1.00 0.00 H new ATOM 548 N GLU A 41 25.476 -3.013 5.611 1.00 0.00 N ATOM 549 CA GLU A 41 25.012 -1.746 6.150 1.00 0.00 C ATOM 550 C GLU A 41 26.189 -0.943 6.707 1.00 0.00 C ATOM 551 O GLU A 41 26.100 -0.377 7.795 1.00 0.00 O ATOM 552 CB GLU A 41 23.942 -1.964 7.222 1.00 0.00 C ATOM 553 CG GLU A 41 24.511 -2.733 8.416 1.00 0.00 C ATOM 554 CD GLU A 41 23.403 -3.472 9.170 1.00 0.00 C ATOM 555 OE1 GLU A 41 22.671 -4.233 8.501 1.00 0.00 O ATOM 556 OE2 GLU A 41 23.313 -3.259 10.398 1.00 0.00 O ATOM 0 H GLU A 41 26.240 -3.444 6.132 1.00 0.00 H new ATOM 0 HA GLU A 41 24.558 -1.175 5.341 1.00 0.00 H new ATOM 0 HB2 GLU A 41 23.555 -1.001 7.556 1.00 0.00 H new ATOM 0 HB3 GLU A 41 23.103 -2.515 6.797 1.00 0.00 H new ATOM 0 HG2 GLU A 41 25.259 -3.446 8.071 1.00 0.00 H new ATOM 0 HG3 GLU A 41 25.017 -2.042 9.091 1.00 0.00 H new ATOM 563 N TRP A 42 27.266 -0.919 5.934 1.00 0.00 N ATOM 564 CA TRP A 42 28.459 -0.194 6.336 1.00 0.00 C ATOM 565 C TRP A 42 28.052 1.244 6.663 1.00 0.00 C ATOM 566 O TRP A 42 27.859 1.589 7.827 1.00 0.00 O ATOM 567 CB TRP A 42 29.542 -0.280 5.258 1.00 0.00 C ATOM 568 CG TRP A 42 30.846 0.429 5.629 1.00 0.00 C ATOM 569 CD1 TRP A 42 31.019 1.712 5.975 1.00 0.00 C ATOM 570 CD2 TRP A 42 32.162 -0.162 5.676 1.00 0.00 C ATOM 571 NE1 TRP A 42 32.344 1.990 6.241 1.00 0.00 N ATOM 572 CE2 TRP A 42 33.061 0.814 6.054 1.00 0.00 C ATOM 573 CE3 TRP A 42 32.579 -1.478 5.410 1.00 0.00 C ATOM 574 CZ2 TRP A 42 34.434 0.578 6.198 1.00 0.00 C ATOM 575 CZ3 TRP A 42 33.953 -1.698 5.559 1.00 0.00 C ATOM 576 CH2 TRP A 42 34.871 -0.726 5.937 1.00 0.00 C ATOM 0 H TRP A 42 27.337 -1.390 5.032 1.00 0.00 H new ATOM 0 HA TRP A 42 28.900 -0.641 7.227 1.00 0.00 H new ATOM 0 HB2 TRP A 42 29.756 -1.329 5.055 1.00 0.00 H new ATOM 0 HB3 TRP A 42 29.156 0.151 4.334 1.00 0.00 H new ATOM 0 HD1 TRP A 42 30.221 2.437 6.038 1.00 0.00 H new ATOM 0 HE1 TRP A 42 32.727 2.892 6.523 1.00 0.00 H new ATOM 0 HE3 TRP A 42 31.893 -2.258 5.114 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 35.118 1.359 6.494 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 34.326 -2.693 5.367 1.00 0.00 H new ATOM 0 HH2 TRP A 42 35.918 -0.976 6.029 1.00 0.00 H new ATOM 587 N GLY A 43 27.934 2.044 5.613 1.00 0.00 N ATOM 588 CA GLY A 43 27.554 3.437 5.773 1.00 0.00 C ATOM 589 C GLY A 43 26.044 3.573 5.983 1.00 0.00 C ATOM 590 O GLY A 43 25.393 4.384 5.327 1.00 0.00 O ATOM 0 H GLY A 43 28.095 1.754 4.648 1.00 0.00 H new ATOM 0 HA2 GLY A 43 28.083 3.867 6.624 1.00 0.00 H new ATOM 0 HA3 GLY A 43 27.855 4.003 4.891 1.00 0.00 H new ATOM 594 N CYS A 44 25.532 2.766 6.901 1.00 0.00 N ATOM 595 CA CYS A 44 24.112 2.785 7.205 1.00 0.00 C ATOM 596 C CYS A 44 23.933 3.320 8.628 1.00 0.00 C ATOM 597 O CYS A 44 22.900 3.905 8.949 1.00 0.00 O ATOM 598 CB CYS A 44 23.476 1.404 7.031 1.00 0.00 C ATOM 599 SG CYS A 44 21.810 1.416 6.275 1.00 0.00 S ATOM 0 H CYS A 44 26.076 2.095 7.444 1.00 0.00 H new ATOM 0 HA CYS A 44 23.597 3.440 6.503 1.00 0.00 H new ATOM 0 HB2 CYS A 44 24.135 0.791 6.415 1.00 0.00 H new ATOM 0 HB3 CYS A 44 23.413 0.923 8.007 1.00 0.00 H new ATOM 604 N GLY A 45 24.955 3.099 9.442 1.00 0.00 N ATOM 605 CA GLY A 45 24.923 3.551 10.822 1.00 0.00 C ATOM 606 C GLY A 45 24.512 5.022 10.908 1.00 0.00 C ATOM 607 O GLY A 45 24.742 5.791 9.976 1.00 0.00 O ATOM 0 H GLY A 45 25.810 2.613 9.172 1.00 0.00 H new ATOM 0 HA2 GLY A 45 24.223 2.940 11.392 1.00 0.00 H new ATOM 0 HA3 GLY A 45 25.905 3.417 11.275 1.00 0.00 H new ATOM 611 N THR A 46 23.909 5.370 12.035 1.00 0.00 N ATOM 612 CA THR A 46 23.463 6.735 12.255 1.00 0.00 C ATOM 613 C THR A 46 24.245 7.373 13.405 1.00 0.00 C ATOM 614 O THR A 46 24.681 6.681 14.324 1.00 0.00 O ATOM 615 CB THR A 46 21.951 6.707 12.490 1.00 0.00 C ATOM 616 OG1 THR A 46 21.818 6.280 13.843 1.00 0.00 O ATOM 617 CG2 THR A 46 21.254 5.610 11.683 1.00 0.00 C ATOM 0 H THR A 46 23.719 4.730 12.806 1.00 0.00 H new ATOM 0 HA THR A 46 23.659 7.360 11.384 1.00 0.00 H new ATOM 0 HB THR A 46 21.525 7.676 12.230 1.00 0.00 H new ATOM 0 HG1 THR A 46 20.868 6.236 14.080 1.00 0.00 H new ATOM 0 HG21 THR A 46 20.183 5.634 11.886 1.00 0.00 H new ATOM 0 HG22 THR A 46 21.425 5.776 10.619 1.00 0.00 H new ATOM 0 HG23 THR A 46 21.656 4.638 11.968 1.00 0.00 H new ATOM 625 N SER A 47 24.398 8.686 13.317 1.00 0.00 N ATOM 626 CA SER A 47 25.120 9.426 14.339 1.00 0.00 C ATOM 627 C SER A 47 26.600 9.037 14.320 1.00 0.00 C ATOM 628 O SER A 47 27.412 9.705 13.683 1.00 0.00 O ATOM 629 CB SER A 47 24.523 9.174 15.726 1.00 0.00 C ATOM 630 OG SER A 47 23.932 10.349 16.273 1.00 0.00 O ATOM 0 H SER A 47 24.034 9.257 12.554 1.00 0.00 H new ATOM 0 HA SER A 47 25.028 10.490 14.120 1.00 0.00 H new ATOM 0 HB2 SER A 47 23.772 8.387 15.660 1.00 0.00 H new ATOM 0 HB3 SER A 47 25.303 8.814 16.397 1.00 0.00 H new ATOM 0 HG SER A 47 23.561 10.147 17.157 1.00 0.00 H new TER 636 SER A 47 HETATM 637 CA CA A 48 21.877 -6.331 8.691 1.00 0.00 CA