USER MOD reduce.3.24.130724 H: found=0, std=0, add=151, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 153 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 17 GLN : amide:sc= 0.71 K(o=1.7,f=-20!) USER MOD Set 1.2: A 26 LYS NZ :NH3+ 150:sc= 1.03 (180deg=-0.758) USER MOD Single : A 11 SER OG : rot 43:sc= 0.975 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 161:sc= 1.27 (180deg=0.969) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N GLU A 3 6.629 3.916 3.658 1.00 0.00 N ATOM 27 CA GLU A 3 6.721 4.048 2.209 1.00 0.00 C ATOM 28 C GLU A 3 7.052 2.699 1.558 1.00 0.00 C ATOM 29 O GLU A 3 8.075 2.089 1.858 1.00 0.00 O ATOM 30 CB GLU A 3 7.800 5.081 1.841 1.00 0.00 C ATOM 31 CG GLU A 3 7.494 6.516 2.301 1.00 0.00 C ATOM 32 CD GLU A 3 7.748 6.780 3.793 1.00 0.00 C ATOM 33 OE1 GLU A 3 8.151 5.860 4.545 1.00 0.00 O ATOM 34 OE2 GLU A 3 7.488 7.907 4.266 1.00 0.00 O ATOM 0 HA GLU A 3 5.754 4.386 1.835 1.00 0.00 H new ATOM 0 HB2 GLU A 3 8.748 4.768 2.277 1.00 0.00 H new ATOM 0 HB3 GLU A 3 7.931 5.080 0.759 1.00 0.00 H new ATOM 0 HG2 GLU A 3 8.100 7.208 1.715 1.00 0.00 H new ATOM 0 HG3 GLU A 3 6.451 6.739 2.079 1.00 0.00 H new ATOM 41 N CYS A 4 6.202 2.208 0.655 1.00 0.00 N ATOM 42 CA CYS A 4 6.362 0.860 0.133 1.00 0.00 C ATOM 43 C CYS A 4 7.466 0.707 -0.906 1.00 0.00 C ATOM 44 O CYS A 4 7.873 1.652 -1.595 1.00 0.00 O ATOM 45 CB CYS A 4 5.039 0.409 -0.483 1.00 0.00 C ATOM 46 SG CYS A 4 4.544 1.273 -1.995 1.00 0.00 S ATOM 0 H CYS A 4 5.406 2.721 0.276 1.00 0.00 H new ATOM 0 HA CYS A 4 6.656 0.240 0.980 1.00 0.00 H new ATOM 0 HB2 CYS A 4 5.105 -0.657 -0.700 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.252 0.535 0.260 1.00 0.00 H new ATOM 51 N VAL A 5 7.793 -0.553 -1.181 1.00 0.00 N ATOM 52 CA VAL A 5 8.625 -0.971 -2.306 1.00 0.00 C ATOM 53 C VAL A 5 7.742 -1.011 -3.553 1.00 0.00 C ATOM 54 O VAL A 5 7.494 -2.065 -4.128 1.00 0.00 O ATOM 55 CB VAL A 5 9.300 -2.319 -2.004 1.00 0.00 C ATOM 56 CG1 VAL A 5 10.339 -2.675 -3.073 1.00 0.00 C ATOM 57 CG2 VAL A 5 10.032 -2.272 -0.659 1.00 0.00 C ATOM 0 H VAL A 5 7.476 -1.336 -0.609 1.00 0.00 H new ATOM 0 HA VAL A 5 9.437 -0.264 -2.479 1.00 0.00 H new ATOM 0 HB VAL A 5 8.507 -3.066 -1.986 1.00 0.00 H new ATOM 0 HG11 VAL A 5 10.798 -3.633 -2.830 1.00 0.00 H new ATOM 0 HG12 VAL A 5 9.852 -2.742 -4.046 1.00 0.00 H new ATOM 0 HG13 VAL A 5 11.108 -1.903 -3.105 1.00 0.00 H new ATOM 0 HG21 VAL A 5 10.502 -3.237 -0.467 1.00 0.00 H new ATOM 0 HG22 VAL A 5 10.796 -1.495 -0.688 1.00 0.00 H new ATOM 0 HG23 VAL A 5 9.319 -2.051 0.136 1.00 0.00 H new ATOM 67 N ARG A 6 7.150 0.149 -3.867 1.00 0.00 N ATOM 68 CA ARG A 6 6.332 0.492 -5.036 1.00 0.00 C ATOM 69 C ARG A 6 5.319 -0.588 -5.403 1.00 0.00 C ATOM 70 O ARG A 6 5.023 -0.839 -6.564 1.00 0.00 O ATOM 71 CB ARG A 6 7.243 0.913 -6.196 1.00 0.00 C ATOM 72 CG ARG A 6 8.241 2.022 -5.807 1.00 0.00 C ATOM 73 CD ARG A 6 7.582 3.304 -5.269 1.00 0.00 C ATOM 74 NE ARG A 6 7.395 3.294 -3.803 1.00 0.00 N ATOM 75 CZ ARG A 6 6.633 4.121 -3.099 1.00 0.00 C ATOM 76 NH1 ARG A 6 5.912 5.060 -3.665 1.00 0.00 N ATOM 77 NH2 ARG A 6 6.591 4.003 -1.798 1.00 0.00 N ATOM 0 H ARG A 6 7.242 0.952 -3.244 1.00 0.00 H new ATOM 0 HA ARG A 6 5.707 1.347 -4.779 1.00 0.00 H new ATOM 0 HB2 ARG A 6 7.795 0.043 -6.551 1.00 0.00 H new ATOM 0 HB3 ARG A 6 6.628 1.260 -7.026 1.00 0.00 H new ATOM 0 HG2 ARG A 6 8.923 1.633 -5.051 1.00 0.00 H new ATOM 0 HG3 ARG A 6 8.843 2.275 -6.679 1.00 0.00 H new ATOM 0 HD2 ARG A 6 8.195 4.162 -5.544 1.00 0.00 H new ATOM 0 HD3 ARG A 6 6.613 3.436 -5.751 1.00 0.00 H new ATOM 0 HE ARG A 6 7.902 2.580 -3.280 1.00 0.00 H new ATOM 0 HH11 ARG A 6 5.926 5.172 -4.679 1.00 0.00 H new ATOM 0 HH12 ARG A 6 5.338 5.678 -3.091 1.00 0.00 H new ATOM 0 HH21 ARG A 6 7.141 3.280 -1.333 1.00 0.00 H new ATOM 0 HH22 ARG A 6 6.008 4.634 -1.247 1.00 0.00 H new ATOM 91 N GLY A 7 4.793 -1.204 -4.350 1.00 0.00 N ATOM 92 CA GLY A 7 3.853 -2.322 -4.397 1.00 0.00 C ATOM 93 C GLY A 7 4.181 -3.447 -3.409 1.00 0.00 C ATOM 94 O GLY A 7 3.353 -4.339 -3.191 1.00 0.00 O ATOM 0 H GLY A 7 5.020 -0.926 -3.395 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.850 -1.950 -4.190 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.839 -2.731 -5.407 1.00 0.00 H new ATOM 98 N ARG A 8 5.363 -3.428 -2.776 1.00 0.00 N ATOM 99 CA ARG A 8 5.719 -4.447 -1.795 1.00 0.00 C ATOM 100 C ARG A 8 6.155 -3.906 -0.441 1.00 0.00 C ATOM 101 O ARG A 8 6.366 -2.714 -0.246 1.00 0.00 O ATOM 102 CB ARG A 8 6.718 -5.427 -2.420 1.00 0.00 C ATOM 103 CG ARG A 8 5.973 -6.556 -3.150 1.00 0.00 C ATOM 104 CD ARG A 8 5.570 -7.749 -2.267 1.00 0.00 C ATOM 105 NE ARG A 8 4.945 -7.408 -0.973 1.00 0.00 N ATOM 106 CZ ARG A 8 3.675 -7.107 -0.738 1.00 0.00 C ATOM 107 NH1 ARG A 8 2.865 -6.573 -1.624 1.00 0.00 N ATOM 108 NH2 ARG A 8 3.194 -7.280 0.467 1.00 0.00 N ATOM 0 H ARG A 8 6.081 -2.720 -2.929 1.00 0.00 H new ATOM 0 HA ARG A 8 4.808 -4.991 -1.545 1.00 0.00 H new ATOM 0 HB2 ARG A 8 7.367 -4.899 -3.119 1.00 0.00 H new ATOM 0 HB3 ARG A 8 7.359 -5.847 -1.645 1.00 0.00 H new ATOM 0 HG2 ARG A 8 5.074 -6.141 -3.606 1.00 0.00 H new ATOM 0 HG3 ARG A 8 6.603 -6.921 -3.961 1.00 0.00 H new ATOM 0 HD2 ARG A 8 4.878 -8.376 -2.829 1.00 0.00 H new ATOM 0 HD3 ARG A 8 6.459 -8.350 -2.073 1.00 0.00 H new ATOM 0 HE ARG A 8 5.565 -7.403 -0.163 1.00 0.00 H new ATOM 0 HH11 ARG A 8 3.203 -6.364 -2.563 1.00 0.00 H new ATOM 0 HH12 ARG A 8 1.898 -6.368 -1.373 1.00 0.00 H new ATOM 0 HH21 ARG A 8 3.794 -7.641 1.209 1.00 0.00 H new ATOM 0 HH22 ARG A 8 2.219 -7.053 0.664 1.00 0.00 H new ATOM 122 N CYS A 9 6.170 -4.843 0.498 1.00 0.00 N ATOM 123 CA CYS A 9 6.164 -4.737 1.945 1.00 0.00 C ATOM 124 C CYS A 9 5.850 -6.157 2.461 1.00 0.00 C ATOM 125 O CYS A 9 5.673 -7.063 1.634 1.00 0.00 O ATOM 126 CB CYS A 9 5.102 -3.718 2.372 1.00 0.00 C ATOM 127 SG CYS A 9 5.773 -2.304 3.283 1.00 0.00 S ATOM 0 H CYS A 9 6.189 -5.824 0.220 1.00 0.00 H new ATOM 0 HA CYS A 9 7.112 -4.388 2.353 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.583 -3.354 1.485 1.00 0.00 H new ATOM 0 HB3 CYS A 9 4.359 -4.219 2.993 1.00 0.00 H new ATOM 132 N PRO A 10 5.763 -6.366 3.783 1.00 0.00 N ATOM 133 CA PRO A 10 5.554 -7.674 4.396 1.00 0.00 C ATOM 134 C PRO A 10 4.327 -8.475 3.925 1.00 0.00 C ATOM 135 O PRO A 10 3.548 -8.064 3.056 1.00 0.00 O ATOM 136 CB PRO A 10 5.502 -7.405 5.903 1.00 0.00 C ATOM 137 CG PRO A 10 6.389 -6.174 6.066 1.00 0.00 C ATOM 138 CD PRO A 10 6.079 -5.377 4.804 1.00 0.00 C ATOM 0 HA PRO A 10 6.370 -8.328 4.090 1.00 0.00 H new ATOM 0 HB2 PRO A 10 4.484 -7.216 6.244 1.00 0.00 H new ATOM 0 HB3 PRO A 10 5.878 -8.252 6.477 1.00 0.00 H new ATOM 0 HG2 PRO A 10 6.146 -5.615 6.969 1.00 0.00 H new ATOM 0 HG3 PRO A 10 7.444 -6.439 6.130 1.00 0.00 H new ATOM 0 HD2 PRO A 10 5.241 -4.699 4.965 1.00 0.00 H new ATOM 0 HD3 PRO A 10 6.931 -4.766 4.507 1.00 0.00 H new ATOM 146 N SER A 11 4.195 -9.658 4.536 1.00 0.00 N ATOM 147 CA SER A 11 3.181 -10.695 4.331 1.00 0.00 C ATOM 148 C SER A 11 1.843 -10.180 3.809 1.00 0.00 C ATOM 149 O SER A 11 1.017 -9.698 4.584 1.00 0.00 O ATOM 150 CB SER A 11 2.942 -11.426 5.654 1.00 0.00 C ATOM 151 OG SER A 11 2.494 -10.499 6.620 1.00 0.00 O ATOM 0 H SER A 11 4.861 -9.939 5.256 1.00 0.00 H new ATOM 0 HA SER A 11 3.578 -11.356 3.560 1.00 0.00 H new ATOM 0 HB2 SER A 11 2.203 -12.215 5.519 1.00 0.00 H new ATOM 0 HB3 SER A 11 3.862 -11.905 5.990 1.00 0.00 H new ATOM 0 HG SER A 11 1.836 -9.897 6.215 1.00 0.00 H new ATOM 157 N GLY A 12 1.618 -10.300 2.500 1.00 0.00 N ATOM 158 CA GLY A 12 0.324 -10.015 1.888 1.00 0.00 C ATOM 159 C GLY A 12 -0.115 -8.549 1.947 1.00 0.00 C ATOM 160 O GLY A 12 -1.255 -8.257 1.582 1.00 0.00 O ATOM 0 H GLY A 12 2.331 -10.598 1.835 1.00 0.00 H new ATOM 0 HA2 GLY A 12 0.357 -10.326 0.844 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -0.434 -10.625 2.379 1.00 0.00 H new ATOM 164 N MET A 13 0.740 -7.619 2.394 1.00 0.00 N ATOM 165 CA MET A 13 0.354 -6.208 2.440 1.00 0.00 C ATOM 166 C MET A 13 0.260 -5.601 1.036 1.00 0.00 C ATOM 167 O MET A 13 0.770 -6.166 0.064 1.00 0.00 O ATOM 168 CB MET A 13 1.347 -5.414 3.293 1.00 0.00 C ATOM 169 CG MET A 13 1.374 -5.919 4.735 1.00 0.00 C ATOM 170 SD MET A 13 2.438 -4.930 5.813 1.00 0.00 S ATOM 171 CE MET A 13 2.112 -5.765 7.388 1.00 0.00 C ATOM 0 H MET A 13 1.685 -7.815 2.723 1.00 0.00 H new ATOM 0 HA MET A 13 -0.635 -6.151 2.894 1.00 0.00 H new ATOM 0 HB2 MET A 13 2.344 -5.492 2.860 1.00 0.00 H new ATOM 0 HB3 MET A 13 1.076 -4.358 3.281 1.00 0.00 H new ATOM 0 HG2 MET A 13 0.360 -5.916 5.134 1.00 0.00 H new ATOM 0 HG3 MET A 13 1.718 -6.953 4.745 1.00 0.00 H new ATOM 0 HE1 MET A 13 2.689 -5.287 8.180 1.00 0.00 H new ATOM 0 HE2 MET A 13 1.050 -5.698 7.622 1.00 0.00 H new ATOM 0 HE3 MET A 13 2.401 -6.813 7.311 1.00 0.00 H new ATOM 181 N CYS A 14 -0.342 -4.422 0.946 1.00 0.00 N ATOM 182 CA CYS A 14 -0.565 -3.678 -0.283 1.00 0.00 C ATOM 183 C CYS A 14 -0.008 -2.258 -0.124 1.00 0.00 C ATOM 184 O CYS A 14 0.419 -1.883 0.970 1.00 0.00 O ATOM 185 CB CYS A 14 -2.073 -3.649 -0.546 1.00 0.00 C ATOM 186 SG CYS A 14 -2.954 -5.230 -0.330 1.00 0.00 S ATOM 0 H CYS A 14 -0.704 -3.938 1.767 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.057 -4.148 -1.126 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.523 -2.912 0.119 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -2.237 -3.301 -1.566 1.00 0.00 H new ATOM 191 N CYS A 15 -0.020 -1.459 -1.195 1.00 0.00 N ATOM 192 CA CYS A 15 0.466 -0.084 -1.146 1.00 0.00 C ATOM 193 C CYS A 15 -0.557 0.932 -1.664 1.00 0.00 C ATOM 194 O CYS A 15 -1.169 0.723 -2.710 1.00 0.00 O ATOM 195 CB CYS A 15 1.772 0.012 -1.928 1.00 0.00 C ATOM 196 SG CYS A 15 2.571 1.616 -1.697 1.00 0.00 S ATOM 0 H CYS A 15 -0.364 -1.747 -2.111 1.00 0.00 H new ATOM 0 HA CYS A 15 0.637 0.172 -0.100 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.448 -0.781 -1.607 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.574 -0.147 -2.988 1.00 0.00 H new ATOM 201 N SER A 16 -0.717 2.046 -0.942 1.00 0.00 N ATOM 202 CA SER A 16 -1.668 3.101 -1.268 1.00 0.00 C ATOM 203 C SER A 16 -1.218 3.916 -2.473 1.00 0.00 C ATOM 204 O SER A 16 -0.038 3.949 -2.820 1.00 0.00 O ATOM 205 CB SER A 16 -1.809 4.047 -0.071 1.00 0.00 C ATOM 206 OG SER A 16 -0.592 4.727 0.193 1.00 0.00 O ATOM 0 H SER A 16 -0.176 2.238 -0.099 1.00 0.00 H new ATOM 0 HA SER A 16 -2.619 2.625 -1.505 1.00 0.00 H new ATOM 0 HB2 SER A 16 -2.598 4.772 -0.269 1.00 0.00 H new ATOM 0 HB3 SER A 16 -2.110 3.480 0.810 1.00 0.00 H new ATOM 0 HG SER A 16 -0.711 5.325 0.960 1.00 0.00 H new ATOM 212 N GLN A 17 -2.132 4.698 -3.051 1.00 0.00 N ATOM 213 CA GLN A 17 -1.763 5.644 -4.095 1.00 0.00 C ATOM 214 C GLN A 17 -0.904 6.795 -3.550 1.00 0.00 C ATOM 215 O GLN A 17 -0.275 7.512 -4.321 1.00 0.00 O ATOM 216 CB GLN A 17 -3.020 6.191 -4.788 1.00 0.00 C ATOM 217 CG GLN A 17 -3.914 5.112 -5.421 1.00 0.00 C ATOM 218 CD GLN A 17 -4.848 4.428 -4.427 1.00 0.00 C ATOM 219 OE1 GLN A 17 -4.868 4.737 -3.241 1.00 0.00 O ATOM 220 NE2 GLN A 17 -5.653 3.480 -4.869 1.00 0.00 N ATOM 0 H GLN A 17 -3.124 4.692 -2.813 1.00 0.00 H new ATOM 0 HA GLN A 17 -1.159 5.107 -4.826 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -3.607 6.752 -4.060 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -2.716 6.895 -5.563 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -4.510 5.565 -6.213 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -3.282 4.358 -5.890 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -5.640 3.219 -5.855 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -6.288 3.008 -4.225 1.00 0.00 H new ATOM 276 N CYS A 21 2.458 1.475 2.880 1.00 0.00 N ATOM 277 CA CYS A 21 2.027 0.086 3.023 1.00 0.00 C ATOM 278 C CYS A 21 0.837 -0.100 3.967 1.00 0.00 C ATOM 279 O CYS A 21 0.778 0.508 5.032 1.00 0.00 O ATOM 280 CB CYS A 21 3.178 -0.758 3.579 1.00 0.00 C ATOM 281 SG CYS A 21 4.677 -0.745 2.584 1.00 0.00 S ATOM 0 HA CYS A 21 1.723 -0.229 2.025 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.421 -0.401 4.580 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.837 -1.788 3.682 1.00 0.00 H new ATOM 286 N GLY A 22 -0.035 -1.058 3.647 1.00 0.00 N ATOM 287 CA GLY A 22 -0.973 -1.641 4.596 1.00 0.00 C ATOM 288 C GLY A 22 -1.895 -2.613 3.870 1.00 0.00 C ATOM 289 O GLY A 22 -1.750 -2.819 2.667 1.00 0.00 O ATOM 0 H GLY A 22 -0.107 -1.452 2.709 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.431 -2.160 5.387 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.559 -0.855 5.073 1.00 0.00 H new ATOM 293 N LYS A 23 -2.870 -3.202 4.567 1.00 0.00 N ATOM 294 CA LYS A 23 -3.943 -3.962 3.904 1.00 0.00 C ATOM 295 C LYS A 23 -5.325 -3.323 4.069 1.00 0.00 C ATOM 296 O LYS A 23 -6.332 -3.883 3.656 1.00 0.00 O ATOM 297 CB LYS A 23 -3.886 -5.434 4.340 1.00 0.00 C ATOM 298 CG LYS A 23 -4.454 -6.346 3.244 1.00 0.00 C ATOM 299 CD LYS A 23 -4.125 -7.817 3.515 1.00 0.00 C ATOM 300 CE LYS A 23 -4.627 -8.720 2.381 1.00 0.00 C ATOM 301 NZ LYS A 23 -3.959 -8.414 1.093 1.00 0.00 N ATOM 0 H LYS A 23 -2.942 -3.170 5.584 1.00 0.00 H new ATOM 0 HA LYS A 23 -3.768 -3.930 2.829 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.855 -5.715 4.556 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -4.453 -5.568 5.261 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -5.535 -6.218 3.186 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -4.046 -6.053 2.277 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -3.047 -7.936 3.627 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -4.579 -8.126 4.456 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -4.450 -9.763 2.643 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -5.704 -8.597 2.269 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -4.069 -9.220 0.445 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -4.391 -7.568 0.670 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -2.947 -8.239 1.259 1.00 0.00 H new ATOM 315 N GLY A 24 -5.359 -2.126 4.651 1.00 0.00 N ATOM 316 CA GLY A 24 -6.586 -1.394 4.947 1.00 0.00 C ATOM 317 C GLY A 24 -7.183 -0.669 3.734 1.00 0.00 C ATOM 318 O GLY A 24 -6.591 -0.642 2.648 1.00 0.00 O ATOM 0 H GLY A 24 -4.515 -1.628 4.936 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -7.326 -2.089 5.343 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -6.382 -0.664 5.731 1.00 0.00 H new ATOM 322 N PRO A 25 -8.346 -0.026 3.945 1.00 0.00 N ATOM 323 CA PRO A 25 -9.253 0.467 2.907 1.00 0.00 C ATOM 324 C PRO A 25 -8.718 1.619 2.051 1.00 0.00 C ATOM 325 O PRO A 25 -9.379 2.009 1.086 1.00 0.00 O ATOM 326 CB PRO A 25 -10.539 0.862 3.640 1.00 0.00 C ATOM 327 CG PRO A 25 -10.074 1.147 5.066 1.00 0.00 C ATOM 328 CD PRO A 25 -8.960 0.124 5.254 1.00 0.00 C ATOM 0 HA PRO A 25 -9.405 -0.322 2.170 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -11.004 1.738 3.188 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -11.277 0.060 3.613 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -9.711 2.169 5.179 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -10.877 1.012 5.790 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -8.234 0.466 5.991 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -9.356 -0.826 5.613 1.00 0.00 H new ATOM 336 N LYS A 26 -7.521 2.145 2.340 1.00 0.00 N ATOM 337 CA LYS A 26 -6.796 3.003 1.408 1.00 0.00 C ATOM 338 C LYS A 26 -5.449 2.443 0.960 1.00 0.00 C ATOM 339 O LYS A 26 -4.859 3.041 0.063 1.00 0.00 O ATOM 340 CB LYS A 26 -6.598 4.395 2.016 1.00 0.00 C ATOM 341 CG LYS A 26 -7.753 5.351 1.689 1.00 0.00 C ATOM 342 CD LYS A 26 -7.635 6.017 0.304 1.00 0.00 C ATOM 343 CE LYS A 26 -7.919 5.080 -0.878 1.00 0.00 C ATOM 344 NZ LYS A 26 -6.696 4.446 -1.435 1.00 0.00 N ATOM 0 H LYS A 26 -7.034 1.986 3.222 1.00 0.00 H new ATOM 0 HA LYS A 26 -7.417 3.059 0.514 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.501 4.305 3.098 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.664 4.819 1.647 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -8.693 4.801 1.739 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.797 6.127 2.453 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -8.327 6.858 0.259 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -6.630 6.425 0.195 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -8.609 4.300 -0.556 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -8.419 5.643 -1.666 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -6.937 3.514 -1.829 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -6.304 5.049 -2.186 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.990 4.330 -0.680 1.00 0.00 H new ATOM 358 N TYR A 27 -4.983 1.331 1.521 1.00 0.00 N ATOM 359 CA TYR A 27 -3.700 0.758 1.134 1.00 0.00 C ATOM 360 C TYR A 27 -3.879 -0.287 0.057 1.00 0.00 C ATOM 361 O TYR A 27 -3.198 -0.252 -0.960 1.00 0.00 O ATOM 362 CB TYR A 27 -3.012 0.120 2.331 1.00 0.00 C ATOM 363 CG TYR A 27 -2.729 1.101 3.448 1.00 0.00 C ATOM 364 CD1 TYR A 27 -1.687 2.030 3.302 1.00 0.00 C ATOM 365 CD2 TYR A 27 -3.525 1.125 4.607 1.00 0.00 C ATOM 366 CE1 TYR A 27 -1.336 2.873 4.371 1.00 0.00 C ATOM 367 CE2 TYR A 27 -3.209 2.010 5.655 1.00 0.00 C ATOM 368 CZ TYR A 27 -2.099 2.862 5.546 1.00 0.00 C ATOM 369 OH TYR A 27 -1.845 3.764 6.529 1.00 0.00 O ATOM 0 H TYR A 27 -5.476 0.809 2.246 1.00 0.00 H new ATOM 0 HA TYR A 27 -3.082 1.570 0.750 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.637 -0.687 2.714 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -2.074 -0.331 2.006 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -1.153 2.097 2.366 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -4.376 0.466 4.693 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -0.481 3.527 4.287 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -3.822 2.033 6.544 1.00 0.00 H new ATOM 0 HH TYR A 27 -2.465 3.619 7.274 1.00 0.00 H new ATOM 379 N CYS A 28 -4.819 -1.214 0.228 1.00 0.00 N ATOM 380 CA CYS A 28 -5.011 -2.232 -0.782 1.00 0.00 C ATOM 381 C CYS A 28 -5.899 -1.715 -1.916 1.00 0.00 C ATOM 382 O CYS A 28 -7.020 -2.173 -2.133 1.00 0.00 O ATOM 383 CB CYS A 28 -5.456 -3.514 -0.097 1.00 0.00 C ATOM 384 SG CYS A 28 -4.867 -4.955 -1.019 1.00 0.00 S ATOM 0 H CYS A 28 -5.440 -1.276 1.035 1.00 0.00 H new ATOM 0 HA CYS A 28 -4.081 -2.481 -1.294 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -5.070 -3.543 0.922 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -6.543 -3.538 -0.027 1.00 0.00 H new