USER MOD reduce.3.24.130724 H: found=0, std=0, add=268, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 263 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 Set 1.1: A 29 SER OG : rot 170:sc= 0 USER MOD Set 1.2: A 31 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 25 THR OG1 : rot -90:sc= 0.769 USER MOD Set 2.2: A 28 SER OG : rot 4:sc= 0.706 USER MOD Single : A 5 THR OG1 : rot 90:sc= 0.51 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.316 X(o=-0.32,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 81:sc= -0.239 USER MOD Single : A 21 THR OG1 : rot 160:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 30 HIS : no HD1:sc= -2.4 K(o=-2.4,f=-0.97) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0.0294 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 42 N CYS A 4 11.344 10.087 -3.775 1.00 0.00 N ATOM 43 CA CYS A 4 10.451 8.934 -3.755 1.00 0.00 C ATOM 44 C CYS A 4 10.598 8.154 -2.453 1.00 0.00 C ATOM 45 O CYS A 4 11.549 8.359 -1.699 1.00 0.00 O ATOM 46 CB CYS A 4 10.740 8.019 -4.947 1.00 0.00 C ATOM 47 SG CYS A 4 12.512 7.690 -5.219 1.00 0.00 S ATOM 0 HA CYS A 4 9.426 9.298 -3.825 1.00 0.00 H new ATOM 0 HB2 CYS A 4 10.224 7.071 -4.797 1.00 0.00 H new ATOM 0 HB3 CYS A 4 10.323 8.470 -5.847 1.00 0.00 H new ATOM 52 N THR A 5 9.651 7.258 -2.196 1.00 0.00 N ATOM 53 CA THR A 5 9.674 6.447 -0.985 1.00 0.00 C ATOM 54 C THR A 5 9.994 4.992 -1.311 1.00 0.00 C ATOM 55 O THR A 5 10.058 4.607 -2.479 1.00 0.00 O ATOM 56 CB THR A 5 8.330 6.535 -0.260 1.00 0.00 C ATOM 57 OG1 THR A 5 7.274 6.723 -1.185 1.00 0.00 O ATOM 58 CG2 THR A 5 8.265 7.664 0.746 1.00 0.00 C ATOM 0 H THR A 5 8.858 7.075 -2.811 1.00 0.00 H new ATOM 0 HA THR A 5 10.456 6.836 -0.333 1.00 0.00 H new ATOM 0 HB THR A 5 8.226 5.590 0.272 1.00 0.00 H new ATOM 0 HG1 THR A 5 6.937 5.851 -1.478 1.00 0.00 H new ATOM 0 HG21 THR A 5 7.285 7.670 1.224 1.00 0.00 H new ATOM 0 HG22 THR A 5 9.037 7.522 1.502 1.00 0.00 H new ATOM 0 HG23 THR A 5 8.426 8.614 0.237 1.00 0.00 H new ATOM 66 N THR A 6 10.193 4.188 -0.272 1.00 0.00 N ATOM 67 CA THR A 6 10.506 2.774 -0.448 1.00 0.00 C ATOM 68 C THR A 6 9.573 1.902 0.386 1.00 0.00 C ATOM 69 O THR A 6 9.271 2.222 1.536 1.00 0.00 O ATOM 70 CB THR A 6 11.960 2.500 -0.061 1.00 0.00 C ATOM 71 OG1 THR A 6 12.379 3.379 0.968 1.00 0.00 O ATOM 72 CG2 THR A 6 12.926 2.653 -1.216 1.00 0.00 C ATOM 0 H THR A 6 10.143 4.491 0.701 1.00 0.00 H new ATOM 0 HA THR A 6 10.364 2.525 -1.500 1.00 0.00 H new ATOM 0 HB THR A 6 11.979 1.463 0.273 1.00 0.00 H new ATOM 0 HG1 THR A 6 13.311 3.187 1.203 1.00 0.00 H new ATOM 0 HG21 THR A 6 13.939 2.445 -0.873 1.00 0.00 H new ATOM 0 HG22 THR A 6 12.660 1.953 -2.008 1.00 0.00 H new ATOM 0 HG23 THR A 6 12.875 3.672 -1.600 1.00 0.00 H new ATOM 80 N GLY A 7 9.118 0.800 -0.201 1.00 0.00 N ATOM 81 CA GLY A 7 8.224 -0.100 0.503 1.00 0.00 C ATOM 82 C GLY A 7 7.428 -0.984 -0.439 1.00 0.00 C ATOM 83 O GLY A 7 7.437 -0.769 -1.651 1.00 0.00 O ATOM 0 H GLY A 7 9.353 0.514 -1.152 1.00 0.00 H new ATOM 0 HA2 GLY A 7 8.804 -0.726 1.181 1.00 0.00 H new ATOM 0 HA3 GLY A 7 7.537 0.482 1.117 1.00 0.00 H new ATOM 87 N PRO A 8 6.724 -1.997 0.094 1.00 0.00 N ATOM 88 CA PRO A 8 5.919 -2.917 -0.719 1.00 0.00 C ATOM 89 C PRO A 8 4.852 -2.196 -1.538 1.00 0.00 C ATOM 90 O PRO A 8 4.354 -2.729 -2.529 1.00 0.00 O ATOM 91 CB PRO A 8 5.263 -3.838 0.316 1.00 0.00 C ATOM 92 CG PRO A 8 6.120 -3.729 1.529 1.00 0.00 C ATOM 93 CD PRO A 8 6.659 -2.328 1.528 1.00 0.00 C ATOM 0 HA PRO A 8 6.531 -3.444 -1.451 1.00 0.00 H new ATOM 0 HB2 PRO A 8 4.239 -3.528 0.527 1.00 0.00 H new ATOM 0 HB3 PRO A 8 5.217 -4.866 -0.044 1.00 0.00 H new ATOM 0 HG2 PRO A 8 5.544 -3.925 2.433 1.00 0.00 H new ATOM 0 HG3 PRO A 8 6.929 -4.459 1.502 1.00 0.00 H new ATOM 0 HD2 PRO A 8 6.006 -1.644 2.070 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.640 -2.273 1.999 1.00 0.00 H new ATOM 101 N CYS A 9 4.499 -0.985 -1.116 1.00 0.00 N ATOM 102 CA CYS A 9 3.486 -0.200 -1.813 1.00 0.00 C ATOM 103 C CYS A 9 4.124 0.764 -2.811 1.00 0.00 C ATOM 104 O CYS A 9 3.702 1.914 -2.934 1.00 0.00 O ATOM 105 CB CYS A 9 2.632 0.575 -0.807 1.00 0.00 C ATOM 106 SG CYS A 9 0.837 0.411 -1.074 1.00 0.00 S ATOM 0 H CYS A 9 4.899 -0.527 -0.297 1.00 0.00 H new ATOM 0 HA CYS A 9 2.849 -0.889 -2.367 1.00 0.00 H new ATOM 0 HB2 CYS A 9 2.872 0.230 0.199 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.901 1.630 -0.855 1.00 0.00 H new ATOM 111 N CYS A 10 5.141 0.286 -3.523 1.00 0.00 N ATOM 112 CA CYS A 10 5.834 1.105 -4.512 1.00 0.00 C ATOM 113 C CYS A 10 6.946 0.311 -5.191 1.00 0.00 C ATOM 114 O CYS A 10 7.825 -0.237 -4.527 1.00 0.00 O ATOM 115 CB CYS A 10 6.416 2.360 -3.857 1.00 0.00 C ATOM 116 SG CYS A 10 7.609 2.019 -2.523 1.00 0.00 S ATOM 0 H CYS A 10 5.503 -0.663 -3.433 1.00 0.00 H new ATOM 0 HA CYS A 10 5.108 1.405 -5.268 1.00 0.00 H new ATOM 0 HB2 CYS A 10 6.906 2.962 -4.622 1.00 0.00 H new ATOM 0 HB3 CYS A 10 5.599 2.959 -3.455 1.00 0.00 H new ATOM 121 N ARG A 11 6.899 0.254 -6.518 1.00 0.00 N ATOM 122 CA ARG A 11 7.903 -0.472 -7.287 1.00 0.00 C ATOM 123 C ARG A 11 8.861 0.491 -7.980 1.00 0.00 C ATOM 124 O ARG A 11 8.494 1.161 -8.945 1.00 0.00 O ATOM 125 CB ARG A 11 7.228 -1.372 -8.325 1.00 0.00 C ATOM 126 CG ARG A 11 6.298 -2.409 -7.717 1.00 0.00 C ATOM 127 CD ARG A 11 5.711 -3.323 -8.781 1.00 0.00 C ATOM 128 NE ARG A 11 6.597 -4.443 -9.090 1.00 0.00 N ATOM 129 CZ ARG A 11 6.713 -5.528 -8.327 1.00 0.00 C ATOM 130 NH1 ARG A 11 6.004 -5.642 -7.212 1.00 0.00 N ATOM 131 NH2 ARG A 11 7.542 -6.500 -8.682 1.00 0.00 N ATOM 0 H ARG A 11 6.177 0.701 -7.083 1.00 0.00 H new ATOM 0 HA ARG A 11 8.476 -1.090 -6.596 1.00 0.00 H new ATOM 0 HB2 ARG A 11 6.662 -0.751 -9.019 1.00 0.00 H new ATOM 0 HB3 ARG A 11 7.996 -1.881 -8.907 1.00 0.00 H new ATOM 0 HG2 ARG A 11 6.844 -3.004 -6.985 1.00 0.00 H new ATOM 0 HG3 ARG A 11 5.492 -1.907 -7.182 1.00 0.00 H new ATOM 0 HD2 ARG A 11 4.749 -3.705 -8.440 1.00 0.00 H new ATOM 0 HD3 ARG A 11 5.522 -2.749 -9.688 1.00 0.00 H new ATOM 0 HE ARG A 11 7.159 -4.391 -9.939 1.00 0.00 H new ATOM 0 HH11 ARG A 11 5.366 -4.896 -6.935 1.00 0.00 H new ATOM 0 HH12 ARG A 11 6.097 -6.476 -6.631 1.00 0.00 H new ATOM 0 HH21 ARG A 11 8.090 -6.416 -9.538 1.00 0.00 H new ATOM 0 HH22 ARG A 11 7.632 -7.332 -8.099 1.00 0.00 H new ATOM 145 N GLN A 12 10.091 0.556 -7.480 1.00 0.00 N ATOM 146 CA GLN A 12 11.102 1.438 -8.051 1.00 0.00 C ATOM 147 C GLN A 12 10.661 2.896 -7.971 1.00 0.00 C ATOM 148 O GLN A 12 10.538 3.577 -8.990 1.00 0.00 O ATOM 149 CB GLN A 12 11.382 1.053 -9.505 1.00 0.00 C ATOM 150 CG GLN A 12 12.832 1.245 -9.918 1.00 0.00 C ATOM 151 CD GLN A 12 13.633 -0.040 -9.847 1.00 0.00 C ATOM 152 OE1 GLN A 12 14.430 -0.338 -10.738 1.00 0.00 O ATOM 153 NE2 GLN A 12 13.426 -0.810 -8.785 1.00 0.00 N ATOM 0 H GLN A 12 10.411 0.009 -6.681 1.00 0.00 H new ATOM 0 HA GLN A 12 12.018 1.324 -7.471 1.00 0.00 H new ATOM 0 HB2 GLN A 12 11.106 0.009 -9.655 1.00 0.00 H new ATOM 0 HB3 GLN A 12 10.745 1.649 -10.159 1.00 0.00 H new ATOM 0 HG2 GLN A 12 12.868 1.635 -10.935 1.00 0.00 H new ATOM 0 HG3 GLN A 12 13.294 1.993 -9.273 1.00 0.00 H new ATOM 0 HE21 GLN A 12 12.756 -0.524 -8.071 1.00 0.00 H new ATOM 0 HE22 GLN A 12 13.937 -1.687 -8.684 1.00 0.00 H new ATOM 162 N CYS A 13 10.425 3.371 -6.752 1.00 0.00 N ATOM 163 CA CYS A 13 9.997 4.749 -6.538 1.00 0.00 C ATOM 164 C CYS A 13 8.681 5.029 -7.256 1.00 0.00 C ATOM 165 O CYS A 13 8.450 6.138 -7.739 1.00 0.00 O ATOM 166 CB CYS A 13 11.074 5.720 -7.024 1.00 0.00 C ATOM 167 SG CYS A 13 12.546 5.797 -5.952 1.00 0.00 S ATOM 0 H CYS A 13 10.523 2.822 -5.898 1.00 0.00 H new ATOM 0 HA CYS A 13 9.843 4.893 -5.469 1.00 0.00 H new ATOM 0 HB2 CYS A 13 11.384 5.429 -8.028 1.00 0.00 H new ATOM 0 HB3 CYS A 13 10.641 6.717 -7.100 1.00 0.00 H new ATOM 172 N LYS A 14 7.822 4.018 -7.322 1.00 0.00 N ATOM 173 CA LYS A 14 6.529 4.156 -7.982 1.00 0.00 C ATOM 174 C LYS A 14 5.412 3.590 -7.111 1.00 0.00 C ATOM 175 O LYS A 14 5.012 2.436 -7.269 1.00 0.00 O ATOM 176 CB LYS A 14 6.545 3.446 -9.337 1.00 0.00 C ATOM 177 CG LYS A 14 5.628 4.082 -10.368 1.00 0.00 C ATOM 178 CD LYS A 14 6.189 3.940 -11.774 1.00 0.00 C ATOM 179 CE LYS A 14 5.889 5.167 -12.620 1.00 0.00 C ATOM 180 NZ LYS A 14 7.014 5.499 -13.536 1.00 0.00 N ATOM 0 H LYS A 14 7.997 3.094 -6.927 1.00 0.00 H new ATOM 0 HA LYS A 14 6.341 5.218 -8.140 1.00 0.00 H new ATOM 0 HB2 LYS A 14 7.564 3.441 -9.723 1.00 0.00 H new ATOM 0 HB3 LYS A 14 6.253 2.405 -9.196 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.644 3.616 -10.319 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.492 5.138 -10.134 1.00 0.00 H new ATOM 0 HD2 LYS A 14 7.267 3.787 -11.723 1.00 0.00 H new ATOM 0 HD3 LYS A 14 5.763 3.056 -12.249 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.985 4.993 -13.204 1.00 0.00 H new ATOM 0 HE3 LYS A 14 5.689 6.017 -11.968 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 6.770 6.341 -14.095 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 7.871 5.690 -12.978 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 7.189 4.698 -14.176 1.00 0.00 H new ATOM 194 N LEU A 15 4.911 4.409 -6.192 1.00 0.00 N ATOM 195 CA LEU A 15 3.840 3.989 -5.297 1.00 0.00 C ATOM 196 C LEU A 15 2.568 3.676 -6.078 1.00 0.00 C ATOM 197 O LEU A 15 2.135 4.463 -6.919 1.00 0.00 O ATOM 198 CB LEU A 15 3.560 5.076 -4.257 1.00 0.00 C ATOM 199 CG LEU A 15 3.264 6.462 -4.832 1.00 0.00 C ATOM 200 CD1 LEU A 15 1.766 6.657 -5.010 1.00 0.00 C ATOM 201 CD2 LEU A 15 3.841 7.546 -3.933 1.00 0.00 C ATOM 0 H LEU A 15 5.230 5.367 -6.048 1.00 0.00 H new ATOM 0 HA LEU A 15 4.163 3.082 -4.786 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.712 4.764 -3.647 1.00 0.00 H new ATOM 0 HB3 LEU A 15 4.420 5.152 -3.592 1.00 0.00 H new ATOM 0 HG LEU A 15 3.739 6.538 -5.810 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.574 7.649 -5.420 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.379 5.901 -5.693 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.269 6.561 -4.044 1.00 0.00 H new ATOM 0 HD21 LEU A 15 3.621 8.526 -4.357 1.00 0.00 H new ATOM 0 HD22 LEU A 15 3.395 7.472 -2.941 1.00 0.00 H new ATOM 0 HD23 LEU A 15 4.921 7.418 -3.856 1.00 0.00 H new ATOM 213 N LYS A 16 1.976 2.521 -5.793 1.00 0.00 N ATOM 214 CA LYS A 16 0.753 2.102 -6.468 1.00 0.00 C ATOM 215 C LYS A 16 -0.370 3.110 -6.235 1.00 0.00 C ATOM 216 O LYS A 16 -0.289 3.944 -5.334 1.00 0.00 O ATOM 217 CB LYS A 16 0.325 0.717 -5.977 1.00 0.00 C ATOM 218 CG LYS A 16 0.849 -0.422 -6.836 1.00 0.00 C ATOM 219 CD LYS A 16 2.112 -1.029 -6.247 1.00 0.00 C ATOM 220 CE LYS A 16 2.133 -2.540 -6.411 1.00 0.00 C ATOM 221 NZ LYS A 16 1.347 -3.225 -5.348 1.00 0.00 N ATOM 0 H LYS A 16 2.323 1.859 -5.099 1.00 0.00 H new ATOM 0 HA LYS A 16 0.955 2.053 -7.538 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.674 0.580 -4.954 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.764 0.670 -5.951 1.00 0.00 H new ATOM 0 HG2 LYS A 16 0.083 -1.192 -6.928 1.00 0.00 H new ATOM 0 HG3 LYS A 16 1.055 -0.056 -7.842 1.00 0.00 H new ATOM 0 HD2 LYS A 16 2.986 -0.597 -6.734 1.00 0.00 H new ATOM 0 HD3 LYS A 16 2.179 -0.776 -5.189 1.00 0.00 H new ATOM 0 HE2 LYS A 16 1.730 -2.805 -7.388 1.00 0.00 H new ATOM 0 HE3 LYS A 16 3.164 -2.894 -6.385 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.386 -4.254 -5.496 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 1.747 -2.993 -4.416 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.358 -2.907 -5.388 1.00 0.00 H new ATOM 235 N PRO A 17 -1.439 3.044 -7.048 1.00 0.00 N ATOM 236 CA PRO A 17 -2.582 3.955 -6.925 1.00 0.00 C ATOM 237 C PRO A 17 -3.374 3.719 -5.644 1.00 0.00 C ATOM 238 O PRO A 17 -3.496 2.587 -5.176 1.00 0.00 O ATOM 239 CB PRO A 17 -3.437 3.625 -8.151 1.00 0.00 C ATOM 240 CG PRO A 17 -3.069 2.227 -8.508 1.00 0.00 C ATOM 241 CD PRO A 17 -1.617 2.077 -8.147 1.00 0.00 C ATOM 0 HA PRO A 17 -2.268 4.998 -6.878 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -4.500 3.709 -7.926 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -3.231 4.310 -8.973 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -3.683 1.510 -7.963 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.229 2.040 -9.570 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -1.384 1.060 -7.830 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -0.967 2.304 -8.992 1.00 0.00 H new ATOM 249 N ALA A 18 -3.910 4.797 -5.082 1.00 0.00 N ATOM 250 CA ALA A 18 -4.692 4.712 -3.854 1.00 0.00 C ATOM 251 C ALA A 18 -5.871 3.759 -4.017 1.00 0.00 C ATOM 252 O ALA A 18 -6.604 3.825 -5.003 1.00 0.00 O ATOM 253 CB ALA A 18 -5.181 6.093 -3.443 1.00 0.00 C ATOM 0 H ALA A 18 -3.817 5.741 -5.458 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.046 4.318 -3.069 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -5.763 6.014 -2.525 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -4.325 6.747 -3.275 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -5.805 6.508 -4.234 1.00 0.00 H new ATOM 259 N GLY A 19 -6.047 2.872 -3.043 1.00 0.00 N ATOM 260 CA GLY A 19 -7.138 1.916 -3.097 1.00 0.00 C ATOM 261 C GLY A 19 -6.655 0.495 -3.309 1.00 0.00 C ATOM 262 O GLY A 19 -7.305 -0.459 -2.884 1.00 0.00 O ATOM 0 H GLY A 19 -5.453 2.798 -2.217 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.708 1.968 -2.170 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.817 2.190 -3.905 1.00 0.00 H new ATOM 266 N THR A 20 -5.509 0.355 -3.969 1.00 0.00 N ATOM 267 CA THR A 20 -4.938 -0.960 -4.237 1.00 0.00 C ATOM 268 C THR A 20 -4.588 -1.676 -2.937 1.00 0.00 C ATOM 269 O THR A 20 -3.822 -1.164 -2.121 1.00 0.00 O ATOM 270 CB THR A 20 -3.691 -0.828 -5.112 1.00 0.00 C ATOM 271 OG1 THR A 20 -3.993 -0.148 -6.318 1.00 0.00 O ATOM 272 CG2 THR A 20 -3.073 -2.160 -5.479 1.00 0.00 C ATOM 0 H THR A 20 -4.958 1.135 -4.327 1.00 0.00 H new ATOM 0 HA THR A 20 -5.684 -1.552 -4.767 1.00 0.00 H new ATOM 0 HB THR A 20 -2.976 -0.267 -4.511 1.00 0.00 H new ATOM 0 HG1 THR A 20 -4.005 0.818 -6.155 1.00 0.00 H new ATOM 0 HG21 THR A 20 -2.193 -1.994 -6.100 1.00 0.00 H new ATOM 0 HG22 THR A 20 -2.782 -2.689 -4.571 1.00 0.00 H new ATOM 0 HG23 THR A 20 -3.798 -2.758 -6.030 1.00 0.00 H new ATOM 280 N THR A 21 -5.154 -2.864 -2.751 1.00 0.00 N ATOM 281 CA THR A 21 -4.901 -3.652 -1.550 1.00 0.00 C ATOM 282 C THR A 21 -3.419 -3.991 -1.424 1.00 0.00 C ATOM 283 O THR A 21 -2.855 -4.678 -2.276 1.00 0.00 O ATOM 284 CB THR A 21 -5.730 -4.936 -1.573 1.00 0.00 C ATOM 285 OG1 THR A 21 -5.415 -5.757 -0.462 1.00 0.00 O ATOM 286 CG2 THR A 21 -5.523 -5.760 -2.826 1.00 0.00 C ATOM 0 H THR A 21 -5.791 -3.302 -3.416 1.00 0.00 H new ATOM 0 HA THR A 21 -5.193 -3.055 -0.686 1.00 0.00 H new ATOM 0 HB THR A 21 -6.769 -4.609 -1.540 1.00 0.00 H new ATOM 0 HG1 THR A 21 -6.145 -6.392 -0.307 1.00 0.00 H new ATOM 0 HG21 THR A 21 -6.140 -6.657 -2.778 1.00 0.00 H new ATOM 0 HG22 THR A 21 -5.805 -5.172 -3.699 1.00 0.00 H new ATOM 0 HG23 THR A 21 -4.474 -6.045 -2.905 1.00 0.00 H new ATOM 294 N CYS A 22 -2.795 -3.505 -0.356 1.00 0.00 N ATOM 295 CA CYS A 22 -1.378 -3.757 -0.119 1.00 0.00 C ATOM 296 C CYS A 22 -1.105 -5.253 0.007 1.00 0.00 C ATOM 297 O CYS A 22 -0.030 -5.730 -0.357 1.00 0.00 O ATOM 298 CB CYS A 22 -0.915 -3.034 1.147 1.00 0.00 C ATOM 299 SG CYS A 22 -1.145 -1.227 1.097 1.00 0.00 S ATOM 0 H CYS A 22 -3.248 -2.935 0.359 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.819 -3.375 -0.973 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.460 -3.435 2.002 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.141 -3.251 1.311 1.00 0.00 H new ATOM 304 N TRP A 23 -2.085 -5.986 0.525 1.00 0.00 N ATOM 305 CA TRP A 23 -1.950 -7.428 0.699 1.00 0.00 C ATOM 306 C TRP A 23 -3.293 -8.063 1.042 1.00 0.00 C ATOM 307 O TRP A 23 -3.736 -8.021 2.190 1.00 0.00 O ATOM 308 CB TRP A 23 -0.931 -7.737 1.797 1.00 0.00 C ATOM 309 CG TRP A 23 -0.504 -9.173 1.824 1.00 0.00 C ATOM 310 CD1 TRP A 23 -0.005 -9.900 0.782 1.00 0.00 C ATOM 311 CD2 TRP A 23 -0.541 -10.058 2.950 1.00 0.00 C ATOM 312 NE1 TRP A 23 0.272 -11.182 1.191 1.00 0.00 N ATOM 313 CE2 TRP A 23 -0.048 -11.304 2.518 1.00 0.00 C ATOM 314 CE3 TRP A 23 -0.941 -9.917 4.282 1.00 0.00 C ATOM 315 CZ2 TRP A 23 0.054 -12.400 3.370 1.00 0.00 C ATOM 316 CZ3 TRP A 23 -0.839 -11.006 5.127 1.00 0.00 C ATOM 317 CH2 TRP A 23 -0.345 -12.234 4.668 1.00 0.00 C ATOM 0 H TRP A 23 -2.981 -5.606 0.831 1.00 0.00 H new ATOM 0 HA TRP A 23 -1.599 -7.851 -0.242 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -0.053 -7.107 1.656 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -1.359 -7.474 2.764 1.00 0.00 H new ATOM 0 HD1 TRP A 23 0.150 -9.523 -0.218 1.00 0.00 H new ATOM 0 HE1 TRP A 23 0.654 -11.923 0.603 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -1.323 -8.974 4.644 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 0.435 -13.348 3.019 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -1.145 -10.909 6.158 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -0.278 -13.066 5.353 1.00 0.00 H new ATOM 328 N ARG A 24 -3.938 -8.650 0.039 1.00 0.00 N ATOM 329 CA ARG A 24 -5.232 -9.294 0.235 1.00 0.00 C ATOM 330 C ARG A 24 -5.059 -10.773 0.566 1.00 0.00 C ATOM 331 O ARG A 24 -3.971 -11.329 0.418 1.00 0.00 O ATOM 332 CB ARG A 24 -6.098 -9.137 -1.016 1.00 0.00 C ATOM 333 CG ARG A 24 -7.581 -8.997 -0.715 1.00 0.00 C ATOM 334 CD ARG A 24 -8.317 -8.308 -1.853 1.00 0.00 C ATOM 335 NE ARG A 24 -8.362 -9.135 -3.056 1.00 0.00 N ATOM 336 CZ ARG A 24 -8.926 -8.751 -4.199 1.00 0.00 C ATOM 337 NH1 ARG A 24 -9.492 -7.554 -4.299 1.00 0.00 N ATOM 338 NH2 ARG A 24 -8.923 -9.565 -5.246 1.00 0.00 N ATOM 0 H ARG A 24 -3.586 -8.693 -0.917 1.00 0.00 H new ATOM 0 HA ARG A 24 -5.728 -8.808 1.075 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -5.764 -8.261 -1.571 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -5.947 -10.001 -1.663 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -8.014 -9.983 -0.544 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -7.715 -8.427 0.204 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -9.333 -8.072 -1.537 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -7.826 -7.362 -2.082 1.00 0.00 H new ATOM 0 HE ARG A 24 -7.936 -10.061 -3.018 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -9.496 -6.923 -3.497 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -9.923 -7.265 -5.177 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -8.489 -10.485 -5.175 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -9.355 -9.271 -6.122 1.00 0.00 H new ATOM 352 N THR A 25 -6.139 -11.405 1.013 1.00 0.00 N ATOM 353 CA THR A 25 -6.107 -12.820 1.364 1.00 0.00 C ATOM 354 C THR A 25 -7.517 -13.395 1.435 1.00 0.00 C ATOM 355 O THR A 25 -7.968 -14.078 0.516 1.00 0.00 O ATOM 356 CB THR A 25 -5.392 -13.019 2.702 1.00 0.00 C ATOM 357 OG1 THR A 25 -5.695 -11.962 3.595 1.00 0.00 O ATOM 358 CG2 THR A 25 -3.886 -13.090 2.570 1.00 0.00 C ATOM 0 H THR A 25 -7.048 -10.959 1.141 1.00 0.00 H new ATOM 0 HA THR A 25 -5.558 -13.350 0.585 1.00 0.00 H new ATOM 0 HB THR A 25 -5.753 -13.974 3.083 1.00 0.00 H new ATOM 0 HG1 THR A 25 -5.039 -11.243 3.485 1.00 0.00 H new ATOM 0 HG21 THR A 25 -3.441 -13.232 3.555 1.00 0.00 H new ATOM 0 HG22 THR A 25 -3.616 -13.927 1.926 1.00 0.00 H new ATOM 0 HG23 THR A 25 -3.515 -12.162 2.134 1.00 0.00 H new ATOM 366 N SER A 26 -8.208 -13.112 2.533 1.00 0.00 N ATOM 367 CA SER A 26 -9.568 -13.599 2.730 1.00 0.00 C ATOM 368 C SER A 26 -10.149 -13.078 4.039 1.00 0.00 C ATOM 369 O SER A 26 -11.325 -12.720 4.110 1.00 0.00 O ATOM 370 CB SER A 26 -9.593 -15.128 2.720 1.00 0.00 C ATOM 371 OG SER A 26 -10.780 -15.617 2.121 1.00 0.00 O ATOM 0 H SER A 26 -7.848 -12.547 3.302 1.00 0.00 H new ATOM 0 HA SER A 26 -10.181 -13.228 1.909 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.726 -15.505 2.177 1.00 0.00 H new ATOM 0 HB3 SER A 26 -9.517 -15.502 3.741 1.00 0.00 H new ATOM 0 HG SER A 26 -10.769 -16.597 2.126 1.00 0.00 H new ATOM 377 N VAL A 27 -9.317 -13.038 5.073 1.00 0.00 N ATOM 378 CA VAL A 27 -9.745 -12.561 6.382 1.00 0.00 C ATOM 379 C VAL A 27 -9.177 -11.175 6.674 1.00 0.00 C ATOM 380 O VAL A 27 -9.798 -10.373 7.371 1.00 0.00 O ATOM 381 CB VAL A 27 -9.318 -13.531 7.502 1.00 0.00 C ATOM 382 CG1 VAL A 27 -7.802 -13.644 7.570 1.00 0.00 C ATOM 383 CG2 VAL A 27 -9.889 -13.088 8.841 1.00 0.00 C ATOM 0 H VAL A 27 -8.341 -13.331 5.030 1.00 0.00 H new ATOM 0 HA VAL A 27 -10.833 -12.505 6.359 1.00 0.00 H new ATOM 0 HB VAL A 27 -9.719 -14.518 7.271 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -7.524 -14.333 8.367 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -7.422 -14.017 6.619 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -7.373 -12.663 7.773 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -9.576 -13.785 9.618 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -9.523 -12.090 9.080 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -10.977 -13.071 8.785 1.00 0.00 H new ATOM 387 N SER A 28 -7.992 -10.902 6.137 1.00 0.00 N ATOM 388 CA SER A 28 -7.340 -9.614 6.341 1.00 0.00 C ATOM 389 C SER A 28 -7.368 -8.782 5.062 1.00 0.00 C ATOM 390 O SER A 28 -7.442 -9.324 3.959 1.00 0.00 O ATOM 391 CB SER A 28 -5.894 -9.817 6.799 1.00 0.00 C ATOM 392 OG SER A 28 -5.185 -10.649 5.897 1.00 0.00 O ATOM 0 H SER A 28 -7.464 -11.555 5.558 1.00 0.00 H new ATOM 0 HA SER A 28 -7.887 -9.077 7.116 1.00 0.00 H new ATOM 0 HB2 SER A 28 -5.395 -8.851 6.877 1.00 0.00 H new ATOM 0 HB3 SER A 28 -5.883 -10.262 7.794 1.00 0.00 H new ATOM 0 HG SER A 28 -5.758 -10.866 5.132 1.00 0.00 H new ATOM 398 N SER A 29 -7.307 -7.464 5.219 1.00 0.00 N ATOM 399 CA SER A 29 -7.326 -6.557 4.077 1.00 0.00 C ATOM 400 C SER A 29 -6.751 -5.195 4.453 1.00 0.00 C ATOM 401 O SER A 29 -7.114 -4.620 5.479 1.00 0.00 O ATOM 402 CB SER A 29 -8.753 -6.394 3.552 1.00 0.00 C ATOM 403 OG SER A 29 -8.835 -5.331 2.618 1.00 0.00 O ATOM 0 H SER A 29 -7.244 -7.000 6.125 1.00 0.00 H new ATOM 0 HA SER A 29 -6.705 -6.989 3.292 1.00 0.00 H new ATOM 0 HB2 SER A 29 -9.079 -7.322 3.081 1.00 0.00 H new ATOM 0 HB3 SER A 29 -9.431 -6.204 4.384 1.00 0.00 H new ATOM 0 HG SER A 29 -9.711 -5.348 2.179 1.00 0.00 H new ATOM 409 N HIS A 30 -5.853 -4.686 3.617 1.00 0.00 N ATOM 410 CA HIS A 30 -5.228 -3.391 3.862 1.00 0.00 C ATOM 411 C HIS A 30 -5.014 -2.634 2.555 1.00 0.00 C ATOM 412 O HIS A 30 -4.482 -3.182 1.589 1.00 0.00 O ATOM 413 CB HIS A 30 -3.892 -3.575 4.583 1.00 0.00 C ATOM 414 CG HIS A 30 -4.024 -4.191 5.941 1.00 0.00 C ATOM 415 ND1 HIS A 30 -3.196 -5.196 6.396 1.00 0.00 N ATOM 416 CD2 HIS A 30 -4.895 -3.940 6.947 1.00 0.00 C ATOM 417 CE1 HIS A 30 -3.552 -5.536 7.622 1.00 0.00 C ATOM 418 NE2 HIS A 30 -4.580 -4.788 7.980 1.00 0.00 N ATOM 0 H HIS A 30 -5.541 -5.150 2.764 1.00 0.00 H new ATOM 0 HA HIS A 30 -5.897 -2.806 4.494 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.242 -4.200 3.971 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -3.404 -2.605 4.679 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -5.690 -3.209 6.938 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -3.082 -6.296 8.228 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -5.062 -4.833 8.878 1.00 0.00 H new ATOM 427 N TYR A 31 -5.433 -1.373 2.532 1.00 0.00 N ATOM 428 CA TYR A 31 -5.287 -0.541 1.344 1.00 0.00 C ATOM 429 C TYR A 31 -4.256 0.559 1.573 1.00 0.00 C ATOM 430 O TYR A 31 -4.089 1.045 2.692 1.00 0.00 O ATOM 431 CB TYR A 31 -6.633 0.078 0.961 1.00 0.00 C ATOM 432 CG TYR A 31 -7.725 -0.942 0.730 1.00 0.00 C ATOM 433 CD1 TYR A 31 -7.635 -1.862 -0.307 1.00 0.00 C ATOM 434 CD2 TYR A 31 -8.846 -0.985 1.549 1.00 0.00 C ATOM 435 CE1 TYR A 31 -8.631 -2.795 -0.522 1.00 0.00 C ATOM 436 CE2 TYR A 31 -9.846 -1.916 1.342 1.00 0.00 C ATOM 437 CZ TYR A 31 -9.734 -2.818 0.305 1.00 0.00 C ATOM 438 OH TYR A 31 -10.727 -3.746 0.095 1.00 0.00 O ATOM 0 H TYR A 31 -5.876 -0.905 3.323 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.940 -1.175 0.528 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -6.947 0.761 1.750 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -6.506 0.673 0.056 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -6.772 -1.848 -0.956 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -8.938 -0.279 2.361 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -8.546 -3.503 -1.334 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -10.711 -1.937 1.989 1.00 0.00 H new ATOM 0 HH TYR A 31 -11.432 -3.628 0.765 1.00 0.00 H new ATOM 448 N CYS A 32 -3.565 0.948 0.506 1.00 0.00 N ATOM 449 CA CYS A 32 -2.550 1.991 0.590 1.00 0.00 C ATOM 450 C CYS A 32 -3.190 3.356 0.821 1.00 0.00 C ATOM 451 O CYS A 32 -4.412 3.496 0.772 1.00 0.00 O ATOM 452 CB CYS A 32 -1.708 2.017 -0.688 1.00 0.00 C ATOM 453 SG CYS A 32 0.084 2.170 -0.395 1.00 0.00 S ATOM 0 H CYS A 32 -3.690 0.556 -0.427 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.903 1.766 1.438 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.896 1.104 -1.253 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -2.036 2.850 -1.310 1.00 0.00 H new ATOM 458 N THR A 33 -2.356 4.360 1.074 1.00 0.00 N ATOM 459 CA THR A 33 -2.841 5.714 1.313 1.00 0.00 C ATOM 460 C THR A 33 -2.700 6.572 0.059 1.00 0.00 C ATOM 461 O THR A 33 -3.497 7.480 -0.177 1.00 0.00 O ATOM 462 CB THR A 33 -2.077 6.355 2.472 1.00 0.00 C ATOM 463 OG1 THR A 33 -2.427 7.720 2.610 1.00 0.00 O ATOM 464 CG2 THR A 33 -0.574 6.281 2.311 1.00 0.00 C ATOM 0 H THR A 33 -1.342 4.261 1.119 1.00 0.00 H new ATOM 0 HA THR A 33 -3.898 5.654 1.573 1.00 0.00 H new ATOM 0 HB THR A 33 -2.361 5.784 3.356 1.00 0.00 H new ATOM 0 HG1 THR A 33 -1.929 8.111 3.358 1.00 0.00 H new ATOM 0 HG21 THR A 33 -0.093 6.754 3.167 1.00 0.00 H new ATOM 0 HG22 THR A 33 -0.265 5.237 2.252 1.00 0.00 H new ATOM 0 HG23 THR A 33 -0.280 6.799 1.398 1.00 0.00 H new ATOM 472 N GLY A 34 -1.680 6.278 -0.741 1.00 0.00 N ATOM 473 CA GLY A 34 -1.453 7.031 -1.960 1.00 0.00 C ATOM 474 C GLY A 34 -0.493 8.187 -1.758 1.00 0.00 C ATOM 475 O GLY A 34 -0.561 9.191 -2.467 1.00 0.00 O ATOM 0 H GLY A 34 -1.007 5.532 -0.567 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -1.058 6.365 -2.727 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -2.404 7.413 -2.330 1.00 0.00 H new ATOM 479 N ARG A 35 0.405 8.046 -0.787 1.00 0.00 N ATOM 480 CA ARG A 35 1.383 9.087 -0.494 1.00 0.00 C ATOM 481 C ARG A 35 2.768 8.489 -0.281 1.00 0.00 C ATOM 482 O ARG A 35 3.760 8.981 -0.819 1.00 0.00 O ATOM 483 CB ARG A 35 0.960 9.880 0.744 1.00 0.00 C ATOM 484 CG ARG A 35 -0.032 10.991 0.446 1.00 0.00 C ATOM 485 CD ARG A 35 -1.467 10.507 0.581 1.00 0.00 C ATOM 486 NE ARG A 35 -2.426 11.492 0.085 1.00 0.00 N ATOM 487 CZ ARG A 35 -2.756 12.601 0.743 1.00 0.00 C ATOM 488 NH1 ARG A 35 -2.209 12.870 1.922 1.00 0.00 N ATOM 489 NH2 ARG A 35 -3.637 13.444 0.221 1.00 0.00 N ATOM 0 H ARG A 35 0.475 7.221 -0.191 1.00 0.00 H new ATOM 0 HA ARG A 35 1.427 9.760 -1.350 1.00 0.00 H new ATOM 0 HB2 ARG A 35 0.520 9.196 1.470 1.00 0.00 H new ATOM 0 HB3 ARG A 35 1.846 10.311 1.209 1.00 0.00 H new ATOM 0 HG2 ARG A 35 0.138 11.824 1.128 1.00 0.00 H new ATOM 0 HG3 ARG A 35 0.133 11.367 -0.564 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -1.588 9.574 0.031 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -1.679 10.289 1.628 1.00 0.00 H new ATOM 0 HE ARG A 35 -2.868 11.320 -0.818 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -1.531 12.225 2.329 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -2.466 13.722 2.421 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -4.061 13.242 -0.684 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -3.890 14.294 0.725 1.00 0.00 H new ATOM 503 N SER A 36 2.827 7.424 0.508 1.00 0.00 N ATOM 504 CA SER A 36 4.089 6.753 0.797 1.00 0.00 C ATOM 505 C SER A 36 3.929 5.238 0.715 1.00 0.00 C ATOM 506 O SER A 36 2.812 4.722 0.686 1.00 0.00 O ATOM 507 CB SER A 36 4.596 7.150 2.184 1.00 0.00 C ATOM 508 OG SER A 36 4.306 8.508 2.464 1.00 0.00 O ATOM 0 H SER A 36 2.014 7.005 0.960 1.00 0.00 H new ATOM 0 HA SER A 36 4.818 7.065 0.049 1.00 0.00 H new ATOM 0 HB2 SER A 36 4.135 6.513 2.939 1.00 0.00 H new ATOM 0 HB3 SER A 36 5.672 6.985 2.242 1.00 0.00 H new ATOM 0 HG SER A 36 4.639 8.736 3.357 1.00 0.00 H new ATOM 514 N CYS A 37 5.054 4.530 0.679 1.00 0.00 N ATOM 515 CA CYS A 37 5.038 3.074 0.600 1.00 0.00 C ATOM 516 C CYS A 37 4.597 2.460 1.926 1.00 0.00 C ATOM 517 O CYS A 37 4.032 1.367 1.957 1.00 0.00 O ATOM 518 CB CYS A 37 6.421 2.546 0.217 1.00 0.00 C ATOM 519 SG CYS A 37 7.215 3.457 -1.146 1.00 0.00 S ATOM 0 H CYS A 37 5.987 4.941 0.703 1.00 0.00 H new ATOM 0 HA CYS A 37 4.321 2.787 -0.169 1.00 0.00 H new ATOM 0 HB2 CYS A 37 7.069 2.587 1.093 1.00 0.00 H new ATOM 0 HB3 CYS A 37 6.332 1.497 -0.065 1.00 0.00 H new ATOM 524 N GLU A 38 4.858 3.170 3.019 1.00 0.00 N ATOM 525 CA GLU A 38 4.489 2.694 4.348 1.00 0.00 C ATOM 526 C GLU A 38 2.992 2.413 4.431 1.00 0.00 C ATOM 527 O GLU A 38 2.192 3.319 4.667 1.00 0.00 O ATOM 528 CB GLU A 38 4.886 3.721 5.409 1.00 0.00 C ATOM 529 CG GLU A 38 6.363 3.686 5.767 1.00 0.00 C ATOM 530 CD GLU A 38 7.189 4.643 4.930 1.00 0.00 C ATOM 531 OE1 GLU A 38 6.682 5.738 4.607 1.00 0.00 O ATOM 532 OE2 GLU A 38 8.342 4.298 4.598 1.00 0.00 O ATOM 0 H GLU A 38 5.324 4.077 3.011 1.00 0.00 H new ATOM 0 HA GLU A 38 5.025 1.763 4.534 1.00 0.00 H new ATOM 0 HB2 GLU A 38 4.631 4.718 5.051 1.00 0.00 H new ATOM 0 HB3 GLU A 38 4.298 3.546 6.310 1.00 0.00 H new ATOM 0 HG2 GLU A 38 6.483 3.935 6.821 1.00 0.00 H new ATOM 0 HG3 GLU A 38 6.742 2.673 5.633 1.00 0.00 H new ATOM 539 N CYS A 39 2.620 1.152 4.236 1.00 0.00 N ATOM 540 CA CYS A 39 1.219 0.751 4.289 1.00 0.00 C ATOM 541 C CYS A 39 0.921 -0.017 5.575 1.00 0.00 C ATOM 542 O CYS A 39 1.006 -1.244 5.608 1.00 0.00 O ATOM 543 CB CYS A 39 0.867 -0.110 3.074 1.00 0.00 C ATOM 544 SG CYS A 39 -0.872 -0.651 3.025 1.00 0.00 S ATOM 0 H CYS A 39 3.269 0.390 4.040 1.00 0.00 H new ATOM 0 HA CYS A 39 0.608 1.653 4.276 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.087 0.453 2.167 1.00 0.00 H new ATOM 0 HB3 CYS A 39 1.510 -0.990 3.067 1.00 0.00 H new ATOM 549 N PRO A 40 0.565 0.700 6.655 1.00 0.00 N ATOM 550 CA PRO A 40 0.253 0.079 7.946 1.00 0.00 C ATOM 551 C PRO A 40 -1.045 -0.721 7.906 1.00 0.00 C ATOM 552 O PRO A 40 -1.735 -0.751 6.887 1.00 0.00 O ATOM 553 CB PRO A 40 0.116 1.273 8.894 1.00 0.00 C ATOM 554 CG PRO A 40 -0.255 2.415 8.013 1.00 0.00 C ATOM 555 CD PRO A 40 0.438 2.169 6.702 1.00 0.00 C ATOM 0 HA PRO A 40 1.019 -0.635 8.248 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -0.648 1.092 9.651 1.00 0.00 H new ATOM 0 HB3 PRO A 40 1.049 1.468 9.423 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -1.335 2.470 7.879 1.00 0.00 H new ATOM 0 HG3 PRO A 40 0.060 3.363 8.449 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -0.143 2.549 5.862 1.00 0.00 H new ATOM 0 HD3 PRO A 40 1.411 2.658 6.664 1.00 0.00 H new ATOM 563 N SER A 41 -1.370 -1.368 9.020 1.00 0.00 N ATOM 564 CA SER A 41 -2.586 -2.168 9.111 1.00 0.00 C ATOM 565 C SER A 41 -3.714 -1.372 9.762 1.00 0.00 C ATOM 566 O SER A 41 -4.219 -1.741 10.822 1.00 0.00 O ATOM 567 CB SER A 41 -2.319 -3.448 9.908 1.00 0.00 C ATOM 568 OG SER A 41 -1.334 -3.233 10.904 1.00 0.00 O ATOM 0 H SER A 41 -0.809 -1.354 9.872 1.00 0.00 H new ATOM 0 HA SER A 41 -2.894 -2.436 8.100 1.00 0.00 H new ATOM 0 HB2 SER A 41 -3.243 -3.789 10.374 1.00 0.00 H new ATOM 0 HB3 SER A 41 -1.991 -4.239 9.233 1.00 0.00 H new ATOM 0 HG SER A 41 -1.183 -4.065 11.400 1.00 0.00 H new ATOM 574 N TYR A 42 -4.105 -0.277 9.118 1.00 0.00 N ATOM 575 CA TYR A 42 -5.173 0.572 9.632 1.00 0.00 C ATOM 576 C TYR A 42 -6.445 0.408 8.804 1.00 0.00 C ATOM 577 O TYR A 42 -6.754 1.243 7.954 1.00 0.00 O ATOM 578 CB TYR A 42 -4.734 2.037 9.630 1.00 0.00 C ATOM 579 CG TYR A 42 -5.352 2.857 10.740 1.00 0.00 C ATOM 580 CD1 TYR A 42 -4.581 3.728 11.499 1.00 0.00 C ATOM 581 CD2 TYR A 42 -6.708 2.760 11.028 1.00 0.00 C ATOM 582 CE1 TYR A 42 -5.142 4.478 12.514 1.00 0.00 C ATOM 583 CE2 TYR A 42 -7.277 3.507 12.042 1.00 0.00 C ATOM 584 CZ TYR A 42 -6.490 4.365 12.781 1.00 0.00 C ATOM 585 OH TYR A 42 -7.053 5.111 13.791 1.00 0.00 O ATOM 0 H TYR A 42 -3.698 0.043 8.239 1.00 0.00 H new ATOM 0 HA TYR A 42 -5.386 0.266 10.656 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -3.648 2.082 9.718 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -4.995 2.484 8.671 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -3.525 3.820 11.292 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -7.327 2.090 10.450 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -4.528 5.150 13.096 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -8.332 3.419 12.254 1.00 0.00 H new ATOM 0 HH TYR A 42 -8.011 4.915 13.848 1.00 0.00 H new