USER MOD reduce.3.24.130724 H: found=0, std=0, add=149, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 151 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 3 SER OG : rot -169:sc=-3.54e-06 USER MOD Single : A 7 SER OG : rot 95:sc= 0.318 USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 SER OG : rot -150:sc= -3.53! USER MOD Single : A 23 LYS NZ :NH3+ -142:sc= 0.35 (180deg=-0.361) USER MOD ----------------------------------------------------------------- ATOM 14 N CYS A 2 -10.908 1.232 16.750 1.00 0.00 N ATOM 15 CA CYS A 2 -10.194 -0.084 16.712 1.00 0.00 C ATOM 16 C CYS A 2 -10.121 -0.602 15.269 1.00 0.00 C ATOM 17 O CYS A 2 -10.874 -0.177 14.414 1.00 0.00 O ATOM 18 CB CYS A 2 -10.959 -1.079 17.587 1.00 0.00 C ATOM 19 SG CYS A 2 -12.652 -1.467 17.079 1.00 0.00 S ATOM 0 HA CYS A 2 -9.178 0.035 17.087 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -10.392 -2.009 17.622 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -10.989 -0.686 18.603 1.00 0.00 H new ATOM 24 N SER A 3 -9.208 -1.515 15.050 1.00 0.00 N ATOM 25 CA SER A 3 -9.010 -2.119 13.702 1.00 0.00 C ATOM 26 C SER A 3 -10.066 -3.231 13.513 1.00 0.00 C ATOM 27 O SER A 3 -9.933 -4.315 14.042 1.00 0.00 O ATOM 28 CB SER A 3 -7.559 -2.675 13.657 1.00 0.00 C ATOM 29 OG SER A 3 -6.769 -1.685 13.018 1.00 0.00 O ATOM 0 H SER A 3 -8.578 -1.873 15.768 1.00 0.00 H new ATOM 0 HA SER A 3 -9.136 -1.398 12.894 1.00 0.00 H new ATOM 0 HB2 SER A 3 -7.189 -2.877 14.662 1.00 0.00 H new ATOM 0 HB3 SER A 3 -7.521 -3.616 13.108 1.00 0.00 H new ATOM 0 HG SER A 3 -5.884 -2.053 12.816 1.00 0.00 H new ATOM 35 N GLY A 4 -11.104 -2.941 12.770 1.00 0.00 N ATOM 36 CA GLY A 4 -12.170 -3.952 12.531 1.00 0.00 C ATOM 37 C GLY A 4 -11.666 -4.960 11.488 1.00 0.00 C ATOM 38 O GLY A 4 -10.533 -4.876 11.061 1.00 0.00 O ATOM 0 H GLY A 4 -11.257 -2.040 12.317 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -12.421 -4.463 13.460 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -13.080 -3.466 12.178 1.00 0.00 H new ATOM 42 N ARG A 5 -12.503 -5.883 11.091 1.00 0.00 N ATOM 43 CA ARG A 5 -12.090 -6.907 10.082 1.00 0.00 C ATOM 44 C ARG A 5 -11.218 -6.411 8.917 1.00 0.00 C ATOM 45 O ARG A 5 -11.552 -5.478 8.212 1.00 0.00 O ATOM 46 CB ARG A 5 -13.365 -7.566 9.512 1.00 0.00 C ATOM 47 CG ARG A 5 -13.723 -8.784 10.390 1.00 0.00 C ATOM 48 CD ARG A 5 -14.680 -9.729 9.638 1.00 0.00 C ATOM 49 NE ARG A 5 -14.129 -11.121 9.728 1.00 0.00 N ATOM 50 CZ ARG A 5 -14.141 -11.788 10.857 1.00 0.00 C ATOM 51 NH1 ARG A 5 -14.647 -11.243 11.932 1.00 0.00 N ATOM 52 NH2 ARG A 5 -13.635 -12.992 10.866 1.00 0.00 N ATOM 0 H ARG A 5 -13.463 -5.973 11.425 1.00 0.00 H new ATOM 0 HA ARG A 5 -11.449 -7.603 10.624 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -14.188 -6.852 9.502 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -13.201 -7.878 8.481 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -12.815 -9.320 10.666 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -14.188 -8.448 11.317 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -15.678 -9.686 10.075 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -14.775 -9.424 8.596 1.00 0.00 H new ATOM 0 HE ARG A 5 -13.737 -11.558 8.894 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -15.032 -10.299 11.892 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -14.657 -11.761 12.810 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -13.245 -13.388 10.011 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -13.629 -13.536 11.729 1.00 0.00 H new ATOM 66 N ASP A 6 -10.110 -7.102 8.806 1.00 0.00 N ATOM 67 CA ASP A 6 -9.051 -6.877 7.768 1.00 0.00 C ATOM 68 C ASP A 6 -8.085 -5.712 8.023 1.00 0.00 C ATOM 69 O ASP A 6 -7.209 -5.465 7.217 1.00 0.00 O ATOM 70 CB ASP A 6 -9.729 -6.666 6.388 1.00 0.00 C ATOM 71 CG ASP A 6 -8.942 -7.441 5.319 1.00 0.00 C ATOM 72 OD1 ASP A 6 -7.973 -6.879 4.834 1.00 0.00 O ATOM 73 OD2 ASP A 6 -9.351 -8.557 5.044 1.00 0.00 O ATOM 0 H ASP A 6 -9.883 -7.868 9.440 1.00 0.00 H new ATOM 0 HA ASP A 6 -8.433 -7.774 7.805 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -10.762 -7.012 6.419 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -9.756 -5.605 6.140 1.00 0.00 H new ATOM 78 N SER A 7 -8.254 -5.031 9.123 1.00 0.00 N ATOM 79 CA SER A 7 -7.352 -3.875 9.450 1.00 0.00 C ATOM 80 C SER A 7 -6.002 -4.346 10.026 1.00 0.00 C ATOM 81 O SER A 7 -5.911 -5.431 10.565 1.00 0.00 O ATOM 82 CB SER A 7 -8.084 -2.990 10.457 1.00 0.00 C ATOM 83 OG SER A 7 -9.246 -2.576 9.759 1.00 0.00 O ATOM 0 H SER A 7 -8.978 -5.221 9.815 1.00 0.00 H new ATOM 0 HA SER A 7 -7.124 -3.321 8.539 1.00 0.00 H new ATOM 0 HB2 SER A 7 -8.336 -3.540 11.364 1.00 0.00 H new ATOM 0 HB3 SER A 7 -7.474 -2.139 10.759 1.00 0.00 H new ATOM 0 HG SER A 7 -9.991 -3.174 9.980 1.00 0.00 H new ATOM 89 N ARG A 8 -4.999 -3.508 9.885 1.00 0.00 N ATOM 90 CA ARG A 8 -3.618 -3.817 10.390 1.00 0.00 C ATOM 91 C ARG A 8 -3.642 -4.136 11.892 1.00 0.00 C ATOM 92 O ARG A 8 -4.221 -3.387 12.654 1.00 0.00 O ATOM 93 CB ARG A 8 -2.712 -2.601 10.132 1.00 0.00 C ATOM 94 CG ARG A 8 -2.417 -2.474 8.619 1.00 0.00 C ATOM 95 CD ARG A 8 -1.193 -3.343 8.226 1.00 0.00 C ATOM 96 NE ARG A 8 -0.200 -2.472 7.519 1.00 0.00 N ATOM 97 CZ ARG A 8 -0.379 -2.088 6.278 1.00 0.00 C ATOM 98 NH1 ARG A 8 -1.441 -2.462 5.615 1.00 0.00 N ATOM 99 NH2 ARG A 8 0.529 -1.326 5.734 1.00 0.00 N ATOM 0 H ARG A 8 -5.082 -2.599 9.429 1.00 0.00 H new ATOM 0 HA ARG A 8 -3.235 -4.691 9.864 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -3.195 -1.694 10.494 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -1.779 -2.708 10.685 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -3.290 -2.785 8.045 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -2.225 -1.431 8.367 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -0.743 -3.787 9.114 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -1.503 -4.165 7.581 1.00 0.00 H new ATOM 0 HE ARG A 8 0.638 -2.170 8.016 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -2.138 -3.057 6.062 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -1.573 -2.159 4.650 1.00 0.00 H new ATOM 0 HH21 ARG A 8 1.349 -1.046 6.272 1.00 0.00 H new ATOM 0 HH22 ARG A 8 0.419 -1.010 4.770 1.00 0.00 H new ATOM 113 N CYS A 9 -3.022 -5.238 12.241 1.00 0.00 N ATOM 114 CA CYS A 9 -2.948 -5.711 13.654 1.00 0.00 C ATOM 115 C CYS A 9 -1.802 -6.730 13.856 1.00 0.00 C ATOM 116 O CYS A 9 -1.130 -7.063 12.898 1.00 0.00 O ATOM 117 CB CYS A 9 -4.249 -6.356 13.929 1.00 0.00 C ATOM 118 SG CYS A 9 -4.945 -7.247 12.515 1.00 0.00 S ATOM 0 H CYS A 9 -2.548 -5.849 11.576 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.746 -4.879 14.328 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.129 -7.051 14.760 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -4.959 -5.594 14.250 1.00 0.00 H new ATOM 153 N VAL A 12 -3.884 -4.125 17.573 1.00 0.00 N ATOM 154 CA VAL A 12 -4.721 -2.980 17.108 1.00 0.00 C ATOM 155 C VAL A 12 -6.195 -3.322 16.901 1.00 0.00 C ATOM 156 O VAL A 12 -7.061 -2.490 17.096 1.00 0.00 O ATOM 157 CB VAL A 12 -4.154 -2.447 15.771 1.00 0.00 C ATOM 158 CG1 VAL A 12 -4.722 -1.038 15.474 1.00 0.00 C ATOM 159 CG2 VAL A 12 -2.610 -2.359 15.822 1.00 0.00 C ATOM 0 HA VAL A 12 -4.677 -2.234 17.902 1.00 0.00 H new ATOM 0 HB VAL A 12 -4.449 -3.141 14.984 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -4.316 -0.673 14.531 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.809 -1.091 15.405 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -4.442 -0.356 16.277 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -2.235 -1.982 14.870 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -2.310 -1.684 16.623 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -2.195 -3.350 16.008 1.00 0.00 H new ATOM 169 N CYS A 13 -6.445 -4.540 16.503 1.00 0.00 N ATOM 170 CA CYS A 13 -7.851 -4.965 16.261 1.00 0.00 C ATOM 171 C CYS A 13 -8.861 -4.847 17.398 1.00 0.00 C ATOM 172 O CYS A 13 -8.544 -4.795 18.569 1.00 0.00 O ATOM 173 CB CYS A 13 -7.842 -6.398 15.784 1.00 0.00 C ATOM 174 SG CYS A 13 -7.021 -6.706 14.207 1.00 0.00 S ATOM 0 H CYS A 13 -5.738 -5.256 16.336 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.208 -4.240 15.529 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -7.360 -7.010 16.547 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -8.874 -6.740 15.706 1.00 0.00 H new ATOM 179 N CYS A 14 -10.077 -4.816 16.921 1.00 0.00 N ATOM 180 CA CYS A 14 -11.298 -4.706 17.757 1.00 0.00 C ATOM 181 C CYS A 14 -11.517 -5.968 18.601 1.00 0.00 C ATOM 182 O CYS A 14 -10.826 -6.956 18.442 1.00 0.00 O ATOM 183 CB CYS A 14 -12.470 -4.456 16.796 1.00 0.00 C ATOM 184 SG CYS A 14 -12.390 -2.975 15.762 1.00 0.00 S ATOM 0 H CYS A 14 -10.277 -4.866 15.922 1.00 0.00 H new ATOM 0 HA CYS A 14 -11.205 -3.887 18.470 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -12.559 -5.322 16.140 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -13.386 -4.407 17.385 1.00 0.00 H new ATOM 189 N MET A 15 -12.483 -5.878 19.478 1.00 0.00 N ATOM 190 CA MET A 15 -12.823 -7.019 20.378 1.00 0.00 C ATOM 191 C MET A 15 -13.294 -8.250 19.582 1.00 0.00 C ATOM 192 O MET A 15 -14.337 -8.231 18.958 1.00 0.00 O ATOM 193 CB MET A 15 -13.927 -6.555 21.355 1.00 0.00 C ATOM 194 CG MET A 15 -14.038 -7.534 22.541 1.00 0.00 C ATOM 195 SD MET A 15 -15.558 -7.464 23.523 1.00 0.00 S ATOM 196 CE MET A 15 -15.065 -6.151 24.668 1.00 0.00 C ATOM 0 H MET A 15 -13.060 -5.047 19.610 1.00 0.00 H new ATOM 0 HA MET A 15 -11.930 -7.318 20.928 1.00 0.00 H new ATOM 0 HB2 MET A 15 -13.701 -5.554 21.721 1.00 0.00 H new ATOM 0 HB3 MET A 15 -14.882 -6.495 20.833 1.00 0.00 H new ATOM 0 HG2 MET A 15 -13.930 -8.548 22.155 1.00 0.00 H new ATOM 0 HG3 MET A 15 -13.195 -7.355 23.208 1.00 0.00 H new ATOM 0 HE1 MET A 15 -15.877 -5.954 25.367 1.00 0.00 H new ATOM 0 HE2 MET A 15 -14.179 -6.463 25.220 1.00 0.00 H new ATOM 0 HE3 MET A 15 -14.842 -5.244 24.107 1.00 0.00 H new ATOM 206 N GLY A 16 -12.485 -9.278 19.639 1.00 0.00 N ATOM 207 CA GLY A 16 -12.775 -10.559 18.933 1.00 0.00 C ATOM 208 C GLY A 16 -11.819 -10.689 17.752 1.00 0.00 C ATOM 209 O GLY A 16 -11.538 -11.782 17.310 1.00 0.00 O ATOM 0 H GLY A 16 -11.610 -9.280 20.162 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -12.653 -11.402 19.613 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -13.809 -10.575 18.587 1.00 0.00 H new ATOM 213 N LEU A 17 -11.347 -9.568 17.274 1.00 0.00 N ATOM 214 CA LEU A 17 -10.406 -9.557 16.123 1.00 0.00 C ATOM 215 C LEU A 17 -8.942 -9.524 16.593 1.00 0.00 C ATOM 216 O LEU A 17 -8.608 -8.834 17.537 1.00 0.00 O ATOM 217 CB LEU A 17 -10.698 -8.321 15.274 1.00 0.00 C ATOM 218 CG LEU A 17 -12.007 -8.463 14.472 1.00 0.00 C ATOM 219 CD1 LEU A 17 -12.441 -7.070 13.964 1.00 0.00 C ATOM 220 CD2 LEU A 17 -11.769 -9.346 13.239 1.00 0.00 C ATOM 0 H LEU A 17 -11.580 -8.645 17.641 1.00 0.00 H new ATOM 0 HA LEU A 17 -10.548 -10.469 15.543 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -10.763 -7.445 15.920 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -9.869 -8.150 14.587 1.00 0.00 H new ATOM 0 HG LEU A 17 -12.768 -8.904 15.116 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -13.366 -7.162 13.396 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -12.602 -6.407 14.814 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -11.661 -6.657 13.324 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -12.697 -9.443 12.676 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -11.007 -8.890 12.607 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -11.433 -10.333 13.558 1.00 0.00 H new ATOM 232 N MET A 18 -8.126 -10.284 15.906 1.00 0.00 N ATOM 233 CA MET A 18 -6.661 -10.375 16.205 1.00 0.00 C ATOM 234 C MET A 18 -6.022 -10.179 14.825 1.00 0.00 C ATOM 235 O MET A 18 -6.431 -9.261 14.149 1.00 0.00 O ATOM 236 CB MET A 18 -6.334 -11.770 16.812 1.00 0.00 C ATOM 237 CG MET A 18 -6.816 -12.922 15.925 1.00 0.00 C ATOM 238 SD MET A 18 -6.261 -14.578 16.402 1.00 0.00 S ATOM 239 CE MET A 18 -4.855 -14.708 15.269 1.00 0.00 C ATOM 0 H MET A 18 -8.425 -10.865 15.123 1.00 0.00 H new ATOM 0 HA MET A 18 -6.301 -9.648 16.933 1.00 0.00 H new ATOM 0 HB2 MET A 18 -5.257 -11.855 16.960 1.00 0.00 H new ATOM 0 HB3 MET A 18 -6.798 -11.853 17.795 1.00 0.00 H new ATOM 0 HG2 MET A 18 -7.906 -12.915 15.915 1.00 0.00 H new ATOM 0 HG3 MET A 18 -6.486 -12.730 14.904 1.00 0.00 H new ATOM 0 HE1 MET A 18 -4.366 -15.673 15.405 1.00 0.00 H new ATOM 0 HE2 MET A 18 -5.207 -14.621 14.241 1.00 0.00 H new ATOM 0 HE3 MET A 18 -4.144 -13.909 15.478 1.00 0.00 H new ATOM 249 N CYS A 19 -5.073 -10.976 14.401 1.00 0.00 N ATOM 250 CA CYS A 19 -4.493 -10.736 13.043 1.00 0.00 C ATOM 251 C CYS A 19 -3.958 -11.958 12.310 1.00 0.00 C ATOM 252 O CYS A 19 -3.177 -12.729 12.834 1.00 0.00 O ATOM 253 CB CYS A 19 -3.372 -9.707 13.166 1.00 0.00 C ATOM 254 SG CYS A 19 -3.406 -8.407 11.914 1.00 0.00 S ATOM 0 H CYS A 19 -4.683 -11.763 14.920 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.329 -10.389 12.436 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.427 -9.245 14.152 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.414 -10.224 13.109 1.00 0.00 H new ATOM 259 N SER A 20 -4.438 -12.066 11.096 1.00 0.00 N ATOM 260 CA SER A 20 -4.059 -13.164 10.174 1.00 0.00 C ATOM 261 C SER A 20 -2.785 -12.647 9.490 1.00 0.00 C ATOM 262 O SER A 20 -2.745 -12.401 8.300 1.00 0.00 O ATOM 263 CB SER A 20 -5.187 -13.390 9.141 1.00 0.00 C ATOM 264 OG SER A 20 -6.025 -14.356 9.753 1.00 0.00 O ATOM 0 H SER A 20 -5.105 -11.405 10.697 1.00 0.00 H new ATOM 0 HA SER A 20 -3.900 -14.117 10.678 1.00 0.00 H new ATOM 0 HB2 SER A 20 -5.728 -12.467 8.933 1.00 0.00 H new ATOM 0 HB3 SER A 20 -4.792 -13.749 8.191 1.00 0.00 H new ATOM 0 HG SER A 20 -6.456 -14.900 9.061 1.00 0.00 H new ATOM 270 N ARG A 21 -1.775 -12.496 10.311 1.00 0.00 N ATOM 271 CA ARG A 21 -0.429 -12.005 9.879 1.00 0.00 C ATOM 272 C ARG A 21 -0.446 -10.531 9.436 1.00 0.00 C ATOM 273 O ARG A 21 0.542 -10.056 8.908 1.00 0.00 O ATOM 274 CB ARG A 21 0.103 -12.903 8.709 1.00 0.00 C ATOM 275 CG ARG A 21 -0.257 -14.382 8.988 1.00 0.00 C ATOM 276 CD ARG A 21 0.660 -15.329 8.204 1.00 0.00 C ATOM 277 NE ARG A 21 0.020 -16.681 8.217 1.00 0.00 N ATOM 278 CZ ARG A 21 0.660 -17.753 7.826 1.00 0.00 C ATOM 279 NH1 ARG A 21 1.896 -17.677 7.406 1.00 0.00 N ATOM 280 NH2 ARG A 21 0.022 -18.890 7.875 1.00 0.00 N ATOM 0 H ARG A 21 -1.833 -12.703 11.308 1.00 0.00 H new ATOM 0 HA ARG A 21 0.233 -12.071 10.743 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.335 -12.583 7.763 1.00 0.00 H new ATOM 0 HB3 ARG A 21 1.183 -12.792 8.614 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -0.169 -14.586 10.055 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -1.296 -14.565 8.713 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.792 -14.976 7.181 1.00 0.00 H new ATOM 0 HD3 ARG A 21 1.650 -15.368 8.658 1.00 0.00 H new ATOM 0 HE ARG A 21 -0.943 -16.770 8.540 1.00 0.00 H new ATOM 0 HH11 ARG A 21 2.371 -16.775 7.381 1.00 0.00 H new ATOM 0 HH12 ARG A 21 2.385 -18.520 7.104 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -0.941 -18.920 8.209 1.00 0.00 H new ATOM 0 HH22 ARG A 21 0.486 -19.749 7.579 1.00 0.00 H new ATOM 294 N GLY A 22 -1.545 -9.842 9.658 1.00 0.00 N ATOM 295 CA GLY A 22 -1.599 -8.395 9.243 1.00 0.00 C ATOM 296 C GLY A 22 -2.992 -7.849 8.894 1.00 0.00 C ATOM 297 O GLY A 22 -3.111 -6.695 8.531 1.00 0.00 O ATOM 0 H GLY A 22 -2.390 -10.207 10.098 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.184 -7.790 10.049 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.950 -8.261 8.378 1.00 0.00 H new ATOM 301 N LYS A 23 -4.000 -8.676 9.010 1.00 0.00 N ATOM 302 CA LYS A 23 -5.404 -8.247 8.697 1.00 0.00 C ATOM 303 C LYS A 23 -6.297 -8.819 9.800 1.00 0.00 C ATOM 304 O LYS A 23 -6.146 -9.977 10.131 1.00 0.00 O ATOM 305 CB LYS A 23 -5.788 -8.816 7.324 1.00 0.00 C ATOM 306 CG LYS A 23 -5.128 -7.978 6.212 1.00 0.00 C ATOM 307 CD LYS A 23 -5.252 -8.712 4.860 1.00 0.00 C ATOM 308 CE LYS A 23 -4.539 -7.895 3.761 1.00 0.00 C ATOM 309 NZ LYS A 23 -5.153 -6.542 3.633 1.00 0.00 N ATOM 0 H LYS A 23 -3.911 -9.646 9.313 1.00 0.00 H new ATOM 0 HA LYS A 23 -5.511 -7.163 8.660 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -5.468 -9.855 7.248 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -6.872 -8.806 7.206 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -5.605 -7.000 6.150 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -4.078 -7.807 6.448 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -4.811 -9.706 4.932 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -6.303 -8.847 4.603 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -3.480 -7.799 4.001 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -4.604 -8.422 2.809 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -5.183 -6.268 2.630 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -6.120 -6.562 4.015 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -4.585 -5.851 4.164 1.00 0.00 H new ATOM 323 N CYS A 24 -7.192 -8.031 10.345 1.00 0.00 N ATOM 324 CA CYS A 24 -8.070 -8.566 11.425 1.00 0.00 C ATOM 325 C CYS A 24 -8.962 -9.715 10.977 1.00 0.00 C ATOM 326 O CYS A 24 -9.510 -9.736 9.892 1.00 0.00 O ATOM 327 CB CYS A 24 -8.950 -7.435 11.983 1.00 0.00 C ATOM 328 SG CYS A 24 -8.119 -5.986 12.673 1.00 0.00 S ATOM 0 H CYS A 24 -7.349 -7.056 10.092 1.00 0.00 H new ATOM 0 HA CYS A 24 -7.404 -8.963 12.192 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -9.607 -7.095 11.182 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -9.587 -7.858 12.760 1.00 0.00 H new ATOM 333 N VAL A 25 -9.051 -10.641 11.889 1.00 0.00 N ATOM 334 CA VAL A 25 -9.850 -11.875 11.716 1.00 0.00 C ATOM 335 C VAL A 25 -10.300 -12.316 13.105 1.00 0.00 C ATOM 336 O VAL A 25 -9.576 -12.149 14.066 1.00 0.00 O ATOM 337 CB VAL A 25 -8.992 -12.978 11.112 1.00 0.00 C ATOM 338 CG1 VAL A 25 -8.902 -12.830 9.578 1.00 0.00 C ATOM 339 CG2 VAL A 25 -7.571 -12.963 11.746 1.00 0.00 C ATOM 0 H VAL A 25 -8.576 -10.584 12.790 1.00 0.00 H new ATOM 0 HA VAL A 25 -10.696 -11.687 11.056 1.00 0.00 H new ATOM 0 HB VAL A 25 -9.463 -13.936 11.331 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -8.284 -13.630 9.171 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.902 -12.889 9.147 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -8.457 -11.866 9.331 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -6.968 -13.757 11.305 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -7.098 -12.000 11.556 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -7.651 -13.122 12.821 1.00 0.00 H new