USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 141 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 5 HIS : no HD1:sc= 0.23 K(o=0.65,f=-0.016) USER MOD Set 1.2: A 18 THR OG1 : rot -67:sc= 0.417 USER MOD Single : A 1 ALA N :NH3+ -154:sc= 0.367 (180deg=-0.339) USER MOD Single : A 4 THR OG1 : rot 88:sc= 1.21 USER MOD Single : A 9 THR OG1 : rot 92:sc= 0.885 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 176:sc= 0.286 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 32.167 21.462 23.234 1.00 0.00 N ATOM 2 CA ALA A 1 32.334 22.067 21.898 1.00 0.00 C ATOM 3 C ALA A 1 31.355 23.207 21.614 1.00 0.00 C ATOM 4 O ALA A 1 31.484 23.850 20.583 1.00 0.00 O ATOM 5 CB ALA A 1 32.326 21.018 20.769 1.00 0.00 C ATOM 0 H1 ALA A 1 33.068 21.043 23.540 1.00 0.00 H new ATOM 0 H2 ALA A 1 31.878 22.195 23.913 1.00 0.00 H new ATOM 0 H3 ALA A 1 31.438 20.722 23.191 1.00 0.00 H new ATOM 0 HA ALA A 1 33.326 22.518 21.915 1.00 0.00 H new ATOM 0 HB1 ALA A 1 32.452 21.517 19.808 1.00 0.00 H new ATOM 0 HB2 ALA A 1 33.143 20.313 20.922 1.00 0.00 H new ATOM 0 HB3 ALA A 1 31.377 20.482 20.778 1.00 0.00 H new ATOM 13 N CYS A 2 30.386 23.473 22.492 1.00 0.00 N ATOM 14 CA CYS A 2 29.401 24.532 22.304 1.00 0.00 C ATOM 15 C CYS A 2 29.742 25.718 23.215 1.00 0.00 C ATOM 16 O CYS A 2 29.706 25.577 24.436 1.00 0.00 O ATOM 17 CB CYS A 2 28.012 23.971 22.627 1.00 0.00 C ATOM 18 SG CYS A 2 27.784 22.160 22.657 1.00 0.00 S ATOM 0 H CYS A 2 30.265 22.953 23.361 1.00 0.00 H new ATOM 0 HA CYS A 2 29.411 24.884 21.273 1.00 0.00 H new ATOM 0 HB2 CYS A 2 27.718 24.357 23.603 1.00 0.00 H new ATOM 0 HB3 CYS A 2 27.312 24.380 21.898 1.00 0.00 H new ATOM 23 N VAL A 3 30.130 26.859 22.642 1.00 0.00 N ATOM 24 CA VAL A 3 30.448 28.064 23.434 1.00 0.00 C ATOM 25 C VAL A 3 29.173 28.662 24.046 1.00 0.00 C ATOM 26 O VAL A 3 29.157 29.027 25.227 1.00 0.00 O ATOM 27 CB VAL A 3 31.218 29.105 22.593 1.00 0.00 C ATOM 28 CG1 VAL A 3 31.602 30.353 23.395 1.00 0.00 C ATOM 29 CG2 VAL A 3 32.517 28.505 22.029 1.00 0.00 C ATOM 0 H VAL A 3 30.234 26.981 21.635 1.00 0.00 H new ATOM 0 HA VAL A 3 31.104 27.767 24.252 1.00 0.00 H new ATOM 0 HB VAL A 3 30.537 29.391 21.792 1.00 0.00 H new ATOM 0 HG11 VAL A 3 32.141 31.048 22.751 1.00 0.00 H new ATOM 0 HG12 VAL A 3 30.700 30.834 23.774 1.00 0.00 H new ATOM 0 HG13 VAL A 3 32.239 30.066 24.232 1.00 0.00 H new ATOM 0 HG21 VAL A 3 33.040 29.259 21.441 1.00 0.00 H new ATOM 0 HG22 VAL A 3 33.154 28.179 22.851 1.00 0.00 H new ATOM 0 HG23 VAL A 3 32.278 27.651 21.395 1.00 0.00 H new ATOM 33 N THR A 4 28.076 28.654 23.284 1.00 0.00 N ATOM 34 CA THR A 4 26.790 29.236 23.688 1.00 0.00 C ATOM 35 C THR A 4 25.634 28.615 22.901 1.00 0.00 C ATOM 36 O THR A 4 25.860 27.799 22.013 1.00 0.00 O ATOM 37 CB THR A 4 26.759 30.773 23.460 1.00 0.00 C ATOM 38 OG1 THR A 4 27.991 31.343 23.078 1.00 0.00 O ATOM 39 CG2 THR A 4 26.307 31.505 24.722 1.00 0.00 C ATOM 0 H THR A 4 28.054 28.237 22.354 1.00 0.00 H new ATOM 0 HA THR A 4 26.676 29.024 24.751 1.00 0.00 H new ATOM 0 HB THR A 4 26.057 30.897 22.635 1.00 0.00 H new ATOM 0 HG1 THR A 4 28.081 31.305 22.103 1.00 0.00 H new ATOM 0 HG21 THR A 4 26.294 32.579 24.535 1.00 0.00 H new ATOM 0 HG22 THR A 4 25.306 31.173 24.997 1.00 0.00 H new ATOM 0 HG23 THR A 4 26.998 31.287 25.536 1.00 0.00 H new ATOM 44 N HIS A 5 24.403 29.075 23.163 1.00 0.00 N ATOM 45 CA HIS A 5 23.198 28.666 22.417 1.00 0.00 C ATOM 46 C HIS A 5 23.330 28.979 20.921 1.00 0.00 C ATOM 47 O HIS A 5 23.053 28.160 20.048 1.00 0.00 O ATOM 48 CB HIS A 5 21.980 29.459 22.928 1.00 0.00 C ATOM 49 CG HIS A 5 21.453 29.120 24.297 1.00 0.00 C ATOM 50 ND1 HIS A 5 20.126 28.781 24.559 1.00 0.00 N ATOM 51 CD2 HIS A 5 22.126 29.197 25.485 1.00 0.00 C ATOM 52 CE1 HIS A 5 20.036 28.631 25.886 1.00 0.00 C ATOM 53 NE2 HIS A 5 21.224 28.872 26.465 1.00 0.00 N ATOM 0 H HIS A 5 24.211 29.748 23.905 1.00 0.00 H new ATOM 0 HA HIS A 5 23.077 27.593 22.565 1.00 0.00 H new ATOM 0 HB2 HIS A 5 22.241 30.517 22.921 1.00 0.00 H new ATOM 0 HB3 HIS A 5 21.168 29.326 22.213 1.00 0.00 H new ATOM 0 HD2 HIS A 5 23.164 29.462 25.624 1.00 0.00 H new ATOM 0 HE1 HIS A 5 19.136 28.355 26.416 1.00 0.00 H new ATOM 0 HE2 HIS A 5 21.421 28.822 27.464 1.00 0.00 H new ATOM 61 N GLU A 6 23.835 30.179 20.632 1.00 0.00 N ATOM 62 CA GLU A 6 24.043 30.705 19.284 1.00 0.00 C ATOM 63 C GLU A 6 25.013 29.832 18.481 1.00 0.00 C ATOM 64 O GLU A 6 24.863 29.677 17.269 1.00 0.00 O ATOM 65 CB GLU A 6 24.627 32.120 19.479 1.00 0.00 C ATOM 66 CG GLU A 6 24.929 32.942 18.215 1.00 0.00 C ATOM 67 CD GLU A 6 26.113 33.883 18.448 1.00 0.00 C ATOM 68 OE1 GLU A 6 27.239 33.378 18.652 1.00 0.00 O ATOM 69 OE2 GLU A 6 25.939 35.121 18.446 1.00 0.00 O ATOM 0 H GLU A 6 24.121 30.835 21.359 1.00 0.00 H new ATOM 0 HA GLU A 6 23.110 30.719 18.721 1.00 0.00 H new ATOM 0 HB2 GLU A 6 23.930 32.690 20.093 1.00 0.00 H new ATOM 0 HB3 GLU A 6 25.551 32.027 20.049 1.00 0.00 H new ATOM 0 HG2 GLU A 6 25.150 32.272 17.384 1.00 0.00 H new ATOM 0 HG3 GLU A 6 24.049 33.520 17.933 1.00 0.00 H new ATOM 76 N ASP A 7 26.002 29.237 19.151 1.00 0.00 N ATOM 77 CA ASP A 7 27.026 28.421 18.488 1.00 0.00 C ATOM 78 C ASP A 7 26.449 27.149 17.860 1.00 0.00 C ATOM 79 O ASP A 7 27.139 26.441 17.123 1.00 0.00 O ATOM 80 CB ASP A 7 28.193 28.171 19.447 1.00 0.00 C ATOM 81 CG ASP A 7 28.835 29.512 19.785 1.00 0.00 C ATOM 82 OD1 ASP A 7 28.381 30.210 20.723 1.00 0.00 O ATOM 83 OD2 ASP A 7 29.719 29.972 19.042 1.00 0.00 O ATOM 0 H ASP A 7 26.117 29.305 20.162 1.00 0.00 H new ATOM 0 HA ASP A 7 27.423 28.978 17.639 1.00 0.00 H new ATOM 0 HB2 ASP A 7 27.840 27.680 20.354 1.00 0.00 H new ATOM 0 HB3 ASP A 7 28.924 27.505 18.989 1.00 0.00 H new ATOM 88 N CYS A 8 25.178 26.866 18.143 1.00 0.00 N ATOM 89 CA CYS A 8 24.428 25.766 17.592 1.00 0.00 C ATOM 90 C CYS A 8 23.099 26.244 17.005 1.00 0.00 C ATOM 91 O CYS A 8 22.200 25.424 16.865 1.00 0.00 O ATOM 92 CB CYS A 8 24.239 24.751 18.719 1.00 0.00 C ATOM 93 SG CYS A 8 25.778 24.290 19.562 1.00 0.00 S ATOM 0 H CYS A 8 24.630 27.429 18.793 1.00 0.00 H new ATOM 0 HA CYS A 8 24.960 25.302 16.762 1.00 0.00 H new ATOM 0 HB2 CYS A 8 23.544 25.162 19.452 1.00 0.00 H new ATOM 0 HB3 CYS A 8 23.777 23.852 18.311 1.00 0.00 H new ATOM 98 N THR A 9 22.993 27.521 16.602 1.00 0.00 N ATOM 99 CA THR A 9 21.758 28.114 16.040 1.00 0.00 C ATOM 100 C THR A 9 21.146 27.263 14.930 1.00 0.00 C ATOM 101 O THR A 9 19.931 27.243 14.739 1.00 0.00 O ATOM 102 CB THR A 9 22.004 29.527 15.467 1.00 0.00 C ATOM 103 OG1 THR A 9 22.457 30.401 16.461 1.00 0.00 O ATOM 104 CG2 THR A 9 20.758 30.214 14.905 1.00 0.00 C ATOM 0 H THR A 9 23.768 28.182 16.656 1.00 0.00 H new ATOM 0 HA THR A 9 21.065 28.164 16.880 1.00 0.00 H new ATOM 0 HB THR A 9 22.728 29.350 14.672 1.00 0.00 H new ATOM 0 HG1 THR A 9 23.437 30.398 16.478 1.00 0.00 H new ATOM 0 HG21 THR A 9 21.026 31.200 14.525 1.00 0.00 H new ATOM 0 HG22 THR A 9 20.345 29.613 14.095 1.00 0.00 H new ATOM 0 HG23 THR A 9 20.013 30.319 15.694 1.00 0.00 H new ATOM 109 N LEU A 10 21.989 26.584 14.148 1.00 0.00 N ATOM 110 CA LEU A 10 21.536 25.694 13.085 1.00 0.00 C ATOM 111 C LEU A 10 20.622 24.576 13.608 1.00 0.00 C ATOM 112 O LEU A 10 19.719 24.140 12.896 1.00 0.00 O ATOM 113 CB LEU A 10 22.736 25.141 12.283 1.00 0.00 C ATOM 114 CG LEU A 10 23.850 24.454 13.108 1.00 0.00 C ATOM 115 CD1 LEU A 10 24.442 23.272 12.342 1.00 0.00 C ATOM 116 CD2 LEU A 10 25.004 25.408 13.440 1.00 0.00 C ATOM 0 H LEU A 10 23.004 26.638 14.237 1.00 0.00 H new ATOM 0 HA LEU A 10 20.925 26.284 12.402 1.00 0.00 H new ATOM 0 HB2 LEU A 10 22.359 24.425 11.553 1.00 0.00 H new ATOM 0 HB3 LEU A 10 23.182 25.963 11.723 1.00 0.00 H new ATOM 0 HG LEU A 10 23.376 24.124 14.032 1.00 0.00 H new ATOM 0 HD11 LEU A 10 25.223 22.804 12.941 1.00 0.00 H new ATOM 0 HD12 LEU A 10 23.658 22.543 12.135 1.00 0.00 H new ATOM 0 HD13 LEU A 10 24.868 23.624 11.402 1.00 0.00 H new ATOM 0 HD21 LEU A 10 25.759 24.877 14.020 1.00 0.00 H new ATOM 0 HD22 LEU A 10 25.449 25.777 12.516 1.00 0.00 H new ATOM 0 HD23 LEU A 10 24.625 26.249 14.021 1.00 0.00 H new ATOM 122 N LEU A 11 20.868 24.088 14.819 1.00 0.00 N ATOM 123 CA LEU A 11 20.072 23.053 15.448 1.00 0.00 C ATOM 124 C LEU A 11 18.761 23.650 15.956 1.00 0.00 C ATOM 125 O LEU A 11 18.758 24.722 16.546 1.00 0.00 O ATOM 126 CB LEU A 11 20.904 22.410 16.573 1.00 0.00 C ATOM 127 CG LEU A 11 22.258 21.856 16.087 1.00 0.00 C ATOM 128 CD1 LEU A 11 22.962 21.154 17.236 1.00 0.00 C ATOM 129 CD2 LEU A 11 22.131 20.843 14.943 1.00 0.00 C ATOM 0 H LEU A 11 21.643 24.411 15.398 1.00 0.00 H new ATOM 0 HA LEU A 11 19.809 22.273 14.734 1.00 0.00 H new ATOM 0 HB2 LEU A 11 21.081 23.150 17.354 1.00 0.00 H new ATOM 0 HB3 LEU A 11 20.329 21.602 17.025 1.00 0.00 H new ATOM 0 HG LEU A 11 22.819 22.716 15.720 1.00 0.00 H new ATOM 0 HD11 LEU A 11 23.919 20.763 16.892 1.00 0.00 H new ATOM 0 HD12 LEU A 11 23.130 21.863 18.047 1.00 0.00 H new ATOM 0 HD13 LEU A 11 22.342 20.332 17.595 1.00 0.00 H new ATOM 0 HD21 LEU A 11 23.123 20.496 14.653 1.00 0.00 H new ATOM 0 HD22 LEU A 11 21.532 19.994 15.273 1.00 0.00 H new ATOM 0 HD23 LEU A 11 21.648 21.318 14.089 1.00 0.00 H new ATOM 135 N CYS A 12 17.677 22.890 15.809 1.00 0.00 N ATOM 136 CA CYS A 12 16.335 23.296 16.216 1.00 0.00 C ATOM 137 C CYS A 12 16.282 23.917 17.621 1.00 0.00 C ATOM 138 O CYS A 12 15.629 24.933 17.828 1.00 0.00 O ATOM 139 CB CYS A 12 15.443 22.047 16.129 1.00 0.00 C ATOM 140 SG CYS A 12 15.959 20.608 17.131 1.00 0.00 S ATOM 0 H CYS A 12 17.709 21.958 15.396 1.00 0.00 H new ATOM 0 HA CYS A 12 15.985 24.085 15.551 1.00 0.00 H new ATOM 0 HB2 CYS A 12 14.433 22.327 16.428 1.00 0.00 H new ATOM 0 HB3 CYS A 12 15.392 21.736 15.086 1.00 0.00 H new ATOM 145 N TYR A 13 16.963 23.278 18.573 1.00 0.00 N ATOM 146 CA TYR A 13 17.035 23.701 19.971 1.00 0.00 C ATOM 147 C TYR A 13 18.331 23.245 20.651 1.00 0.00 C ATOM 148 O TYR A 13 18.505 23.518 21.841 1.00 0.00 O ATOM 149 CB TYR A 13 15.801 23.167 20.738 1.00 0.00 C ATOM 150 CG TYR A 13 14.516 23.958 20.543 1.00 0.00 C ATOM 151 CD1 TYR A 13 14.397 25.241 21.114 1.00 0.00 C ATOM 152 CD2 TYR A 13 13.437 23.421 19.811 1.00 0.00 C ATOM 153 CE1 TYR A 13 13.218 25.991 20.940 1.00 0.00 C ATOM 154 CE2 TYR A 13 12.253 24.169 19.634 1.00 0.00 C ATOM 155 CZ TYR A 13 12.149 25.462 20.190 1.00 0.00 C ATOM 156 OH TYR A 13 11.002 26.179 20.073 1.00 0.00 O ATOM 0 H TYR A 13 17.495 22.428 18.387 1.00 0.00 H new ATOM 0 HA TYR A 13 17.036 24.791 19.991 1.00 0.00 H new ATOM 0 HB2 TYR A 13 15.623 22.136 20.432 1.00 0.00 H new ATOM 0 HB3 TYR A 13 16.037 23.147 21.802 1.00 0.00 H new ATOM 0 HD1 TYR A 13 15.215 25.651 21.688 1.00 0.00 H new ATOM 0 HD2 TYR A 13 13.517 22.432 19.384 1.00 0.00 H new ATOM 0 HE1 TYR A 13 13.133 26.973 21.382 1.00 0.00 H new ATOM 0 HE2 TYR A 13 11.428 23.753 19.074 1.00 0.00 H new ATOM 0 HH TYR A 13 10.360 25.682 19.525 1.00 0.00 H new ATOM 166 N ASP A 14 19.282 22.695 19.883 1.00 0.00 N ATOM 167 CA ASP A 14 20.439 21.944 20.378 1.00 0.00 C ATOM 168 C ASP A 14 20.072 20.972 21.510 1.00 0.00 C ATOM 169 O ASP A 14 18.920 20.545 21.633 1.00 0.00 O ATOM 170 CB ASP A 14 21.676 22.832 20.601 1.00 0.00 C ATOM 171 CG ASP A 14 21.490 23.903 21.665 1.00 0.00 C ATOM 172 OD1 ASP A 14 21.284 23.578 22.854 1.00 0.00 O ATOM 173 OD2 ASP A 14 21.374 25.091 21.299 1.00 0.00 O ATOM 0 H ASP A 14 19.264 22.764 18.866 1.00 0.00 H new ATOM 0 HA ASP A 14 20.768 21.276 19.582 1.00 0.00 H new ATOM 0 HB2 ASP A 14 22.518 22.199 20.881 1.00 0.00 H new ATOM 0 HB3 ASP A 14 21.939 23.313 19.659 1.00 0.00 H new ATOM 178 N THR A 15 21.065 20.511 22.263 1.00 0.00 N ATOM 179 CA THR A 15 20.878 19.457 23.253 1.00 0.00 C ATOM 180 C THR A 15 20.449 20.056 24.588 1.00 0.00 C ATOM 181 O THR A 15 21.239 20.730 25.254 1.00 0.00 O ATOM 182 CB THR A 15 22.148 18.586 23.409 1.00 0.00 C ATOM 183 OG1 THR A 15 23.244 18.997 22.601 1.00 0.00 O ATOM 184 CG2 THR A 15 21.833 17.140 23.017 1.00 0.00 C ATOM 0 H THR A 15 22.022 20.858 22.204 1.00 0.00 H new ATOM 0 HA THR A 15 20.084 18.799 22.899 1.00 0.00 H new ATOM 0 HB THR A 15 22.437 18.691 24.455 1.00 0.00 H new ATOM 0 HG1 THR A 15 24.026 18.443 22.804 1.00 0.00 H new ATOM 0 HG21 THR A 15 22.729 16.529 23.128 1.00 0.00 H new ATOM 0 HG22 THR A 15 21.046 16.751 23.664 1.00 0.00 H new ATOM 0 HG23 THR A 15 21.499 17.109 21.980 1.00 0.00 H new ATOM 189 N ILE A 16 19.228 19.722 25.021 1.00 0.00 N ATOM 190 CA ILE A 16 18.582 20.171 26.266 1.00 0.00 C ATOM 191 C ILE A 16 18.291 21.678 26.287 1.00 0.00 C ATOM 192 O ILE A 16 17.136 22.065 26.457 1.00 0.00 O ATOM 193 CB ILE A 16 19.339 19.685 27.534 1.00 0.00 C ATOM 194 CG1 ILE A 16 19.595 18.161 27.554 1.00 0.00 C ATOM 195 CG2 ILE A 16 18.578 20.106 28.805 1.00 0.00 C ATOM 196 CD1 ILE A 16 18.345 17.269 27.509 1.00 0.00 C ATOM 0 H ILE A 16 18.628 19.096 24.484 1.00 0.00 H new ATOM 0 HA ILE A 16 17.605 19.688 26.287 1.00 0.00 H new ATOM 0 HB ILE A 16 20.317 20.165 27.507 1.00 0.00 H new ATOM 0 HG12 ILE A 16 20.229 17.908 26.704 1.00 0.00 H new ATOM 0 HG13 ILE A 16 20.158 17.919 28.455 1.00 0.00 H new ATOM 0 HG21 ILE A 16 19.120 19.759 29.685 1.00 0.00 H new ATOM 0 HG22 ILE A 16 18.494 21.192 28.836 1.00 0.00 H new ATOM 0 HG23 ILE A 16 17.581 19.665 28.795 1.00 0.00 H new ATOM 0 HD11 ILE A 16 18.645 16.221 27.528 1.00 0.00 H new ATOM 0 HD12 ILE A 16 17.715 17.482 28.373 1.00 0.00 H new ATOM 0 HD13 ILE A 16 17.787 17.470 26.595 1.00 0.00 H new ATOM 200 N GLY A 17 19.312 22.524 26.189 1.00 0.00 N ATOM 201 CA GLY A 17 19.125 23.968 26.170 1.00 0.00 C ATOM 202 C GLY A 17 20.342 24.722 25.677 1.00 0.00 C ATOM 203 O GLY A 17 20.163 25.729 25.003 1.00 0.00 O ATOM 0 H GLY A 17 20.286 22.229 26.121 1.00 0.00 H new ATOM 0 HA2 GLY A 17 18.274 24.209 25.533 1.00 0.00 H new ATOM 0 HA3 GLY A 17 18.877 24.309 27.175 1.00 0.00 H new ATOM 207 N THR A 18 21.545 24.228 25.967 1.00 0.00 N ATOM 208 CA THR A 18 22.793 24.862 25.517 1.00 0.00 C ATOM 209 C THR A 18 23.741 23.863 24.863 1.00 0.00 C ATOM 210 O THR A 18 24.329 24.161 23.827 1.00 0.00 O ATOM 211 CB THR A 18 23.533 25.541 26.689 1.00 0.00 C ATOM 212 OG1 THR A 18 22.651 26.255 27.524 1.00 0.00 O ATOM 213 CG2 THR A 18 24.612 26.518 26.216 1.00 0.00 C ATOM 0 H THR A 18 21.687 23.381 26.518 1.00 0.00 H new ATOM 0 HA THR A 18 22.501 25.610 24.780 1.00 0.00 H new ATOM 0 HB THR A 18 23.997 24.723 27.241 1.00 0.00 H new ATOM 0 HG1 THR A 18 22.290 27.024 27.036 1.00 0.00 H new ATOM 0 HG21 THR A 18 25.101 26.967 27.081 1.00 0.00 H new ATOM 0 HG22 THR A 18 25.351 25.983 25.619 1.00 0.00 H new ATOM 0 HG23 THR A 18 24.154 27.301 25.611 1.00 0.00 H new ATOM 218 N CYS A 19 24.007 22.738 25.529 1.00 0.00 N ATOM 219 CA CYS A 19 25.022 21.767 25.123 1.00 0.00 C ATOM 220 C CYS A 19 24.983 20.571 26.071 1.00 0.00 C ATOM 221 O CYS A 19 24.650 20.737 27.248 1.00 0.00 O ATOM 222 CB CYS A 19 26.403 22.435 25.331 1.00 0.00 C ATOM 223 SG CYS A 19 27.880 21.650 24.620 1.00 0.00 S ATOM 0 H CYS A 19 23.513 22.472 26.381 1.00 0.00 H new ATOM 0 HA CYS A 19 24.850 21.456 24.093 1.00 0.00 H new ATOM 0 HB2 CYS A 19 26.343 23.446 24.929 1.00 0.00 H new ATOM 0 HB3 CYS A 19 26.565 22.528 26.405 1.00 0.00 H new ATOM 228 N VAL A 20 25.383 19.386 25.612 1.00 0.00 N ATOM 229 CA VAL A 20 25.588 18.232 26.502 1.00 0.00 C ATOM 230 C VAL A 20 26.765 17.409 26.017 1.00 0.00 C ATOM 231 O VAL A 20 27.038 17.395 24.826 1.00 0.00 O ATOM 232 CB VAL A 20 24.302 17.388 26.642 1.00 0.00 C ATOM 233 CG1 VAL A 20 24.109 16.357 25.525 1.00 0.00 C ATOM 234 CG2 VAL A 20 24.255 16.657 27.988 1.00 0.00 C ATOM 0 H VAL A 20 25.573 19.194 24.628 1.00 0.00 H new ATOM 0 HA VAL A 20 25.822 18.598 27.502 1.00 0.00 H new ATOM 0 HB VAL A 20 23.491 18.112 26.571 1.00 0.00 H new ATOM 0 HG11 VAL A 20 23.184 15.805 25.695 1.00 0.00 H new ATOM 0 HG12 VAL A 20 24.055 16.868 24.564 1.00 0.00 H new ATOM 0 HG13 VAL A 20 24.950 15.663 25.521 1.00 0.00 H new ATOM 0 HG21 VAL A 20 23.337 16.073 28.053 1.00 0.00 H new ATOM 0 HG22 VAL A 20 25.115 15.992 28.071 1.00 0.00 H new ATOM 0 HG23 VAL A 20 24.280 17.385 28.799 1.00 0.00 H new ATOM 238 N ASP A 21 27.497 16.761 26.920 1.00 0.00 N ATOM 239 CA ASP A 21 28.672 15.938 26.583 1.00 0.00 C ATOM 240 C ASP A 21 29.684 16.661 25.667 1.00 0.00 C ATOM 241 O ASP A 21 30.418 16.042 24.891 1.00 0.00 O ATOM 242 CB ASP A 21 28.229 14.579 25.988 1.00 0.00 C ATOM 243 CG ASP A 21 27.487 13.632 26.940 1.00 0.00 C ATOM 244 OD1 ASP A 21 27.271 13.991 28.115 1.00 0.00 O ATOM 245 OD2 ASP A 21 27.155 12.511 26.477 1.00 0.00 O ATOM 0 H ASP A 21 27.295 16.788 27.919 1.00 0.00 H new ATOM 0 HA ASP A 21 29.205 15.753 27.515 1.00 0.00 H new ATOM 0 HB2 ASP A 21 27.587 14.774 25.129 1.00 0.00 H new ATOM 0 HB3 ASP A 21 29.114 14.064 25.614 1.00 0.00 H new ATOM 250 N GLY A 22 29.759 17.993 25.761 1.00 0.00 N ATOM 251 CA GLY A 22 30.611 18.786 24.885 1.00 0.00 C ATOM 252 C GLY A 22 30.230 18.678 23.411 1.00 0.00 C ATOM 253 O GLY A 22 31.046 19.031 22.567 1.00 0.00 O ATOM 0 H GLY A 22 29.234 18.542 26.442 1.00 0.00 H new ATOM 0 HA2 GLY A 22 30.561 19.831 25.190 1.00 0.00 H new ATOM 0 HA3 GLY A 22 31.646 18.467 25.010 1.00 0.00 H new ATOM 257 N LYS A 23 28.988 18.315 23.089 1.00 0.00 N ATOM 258 CA LYS A 23 28.519 18.066 21.728 1.00 0.00 C ATOM 259 C LYS A 23 27.083 18.566 21.542 1.00 0.00 C ATOM 260 O LYS A 23 26.156 18.182 22.255 1.00 0.00 O ATOM 261 CB LYS A 23 28.663 16.553 21.476 1.00 0.00 C ATOM 262 CG LYS A 23 28.936 16.196 20.006 1.00 0.00 C ATOM 263 CD LYS A 23 29.377 14.728 19.915 1.00 0.00 C ATOM 264 CE LYS A 23 29.849 14.339 18.513 1.00 0.00 C ATOM 265 NZ LYS A 23 30.470 12.996 18.529 1.00 0.00 N ATOM 0 H LYS A 23 28.259 18.182 23.790 1.00 0.00 H new ATOM 0 HA LYS A 23 29.111 18.615 20.996 1.00 0.00 H new ATOM 0 HB2 LYS A 23 29.475 16.167 22.092 1.00 0.00 H new ATOM 0 HB3 LYS A 23 27.751 16.051 21.800 1.00 0.00 H new ATOM 0 HG2 LYS A 23 28.039 16.356 19.408 1.00 0.00 H new ATOM 0 HG3 LYS A 23 29.710 16.846 19.599 1.00 0.00 H new ATOM 0 HD2 LYS A 23 30.183 14.550 20.627 1.00 0.00 H new ATOM 0 HD3 LYS A 23 28.546 14.085 20.206 1.00 0.00 H new ATOM 0 HE2 LYS A 23 29.005 14.348 17.823 1.00 0.00 H new ATOM 0 HE3 LYS A 23 30.567 15.074 18.148 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 30.785 12.748 17.569 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 31.288 12.999 19.172 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 29.775 12.296 18.857 1.00 0.00 H new ATOM 279 N CYS A 24 26.884 19.407 20.535 1.00 0.00 N ATOM 280 CA CYS A 24 25.567 19.951 20.221 1.00 0.00 C ATOM 281 C CYS A 24 24.780 18.995 19.320 1.00 0.00 C ATOM 282 O CYS A 24 25.322 18.490 18.336 1.00 0.00 O ATOM 283 CB CYS A 24 25.753 21.316 19.564 1.00 0.00 C ATOM 284 SG CYS A 24 25.230 22.672 20.629 1.00 0.00 S ATOM 0 H CYS A 24 27.626 19.731 19.915 1.00 0.00 H new ATOM 0 HA CYS A 24 24.986 20.068 21.136 1.00 0.00 H new ATOM 0 HB2 CYS A 24 26.802 21.449 19.301 1.00 0.00 H new ATOM 0 HB3 CYS A 24 25.185 21.349 18.634 1.00 0.00 H new ATOM 289 N LYS A 25 23.501 18.760 19.633 1.00 0.00 N ATOM 290 CA LYS A 25 22.614 17.881 18.851 1.00 0.00 C ATOM 291 C LYS A 25 21.166 18.358 18.931 1.00 0.00 C ATOM 292 O LYS A 25 20.657 18.563 20.018 1.00 0.00 O ATOM 293 CB LYS A 25 22.705 16.435 19.391 1.00 0.00 C ATOM 294 CG LYS A 25 23.552 15.499 18.513 1.00 0.00 C ATOM 295 CD LYS A 25 23.572 14.096 19.135 1.00 0.00 C ATOM 296 CE LYS A 25 24.305 13.082 18.250 1.00 0.00 C ATOM 297 NZ LYS A 25 24.405 11.776 18.947 1.00 0.00 N ATOM 0 H LYS A 25 23.045 19.177 20.444 1.00 0.00 H new ATOM 0 HA LYS A 25 22.935 17.910 17.810 1.00 0.00 H new ATOM 0 HB2 LYS A 25 23.128 16.458 20.395 1.00 0.00 H new ATOM 0 HB3 LYS A 25 21.699 16.025 19.478 1.00 0.00 H new ATOM 0 HG2 LYS A 25 23.140 15.456 17.505 1.00 0.00 H new ATOM 0 HG3 LYS A 25 24.568 15.885 18.426 1.00 0.00 H new ATOM 0 HD2 LYS A 25 24.055 14.140 20.111 1.00 0.00 H new ATOM 0 HD3 LYS A 25 22.549 13.759 19.300 1.00 0.00 H new ATOM 0 HE2 LYS A 25 23.773 12.960 17.306 1.00 0.00 H new ATOM 0 HE3 LYS A 25 25.302 13.452 18.009 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 24.903 11.095 18.339 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 24.931 11.896 19.836 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 23.450 11.420 19.155 1.00 0.00 H new ATOM 311 N CYS A 26 20.499 18.514 17.787 1.00 0.00 N ATOM 312 CA CYS A 26 19.079 18.890 17.741 1.00 0.00 C ATOM 313 C CYS A 26 18.215 17.751 18.294 1.00 0.00 C ATOM 314 O CYS A 26 18.517 16.583 18.023 1.00 0.00 O ATOM 315 CB CYS A 26 18.677 19.230 16.287 1.00 0.00 C ATOM 316 SG CYS A 26 16.898 19.293 15.869 1.00 0.00 S ATOM 0 H CYS A 26 20.922 18.385 16.868 1.00 0.00 H new ATOM 0 HA CYS A 26 18.918 19.772 18.361 1.00 0.00 H new ATOM 0 HB2 CYS A 26 19.110 20.199 16.041 1.00 0.00 H new ATOM 0 HB3 CYS A 26 19.146 18.495 15.632 1.00 0.00 H new ATOM 321 N MET A 27 17.157 18.106 19.031 1.00 0.00 N ATOM 322 CA MET A 27 16.183 17.149 19.566 1.00 0.00 C ATOM 323 C MET A 27 15.478 16.337 18.467 1.00 0.00 C ATOM 324 O MET A 27 15.737 15.115 18.407 1.00 0.00 O ATOM 325 CB MET A 27 15.192 17.863 20.499 1.00 0.00 C ATOM 326 CG MET A 27 14.371 16.839 21.291 1.00 0.00 C ATOM 327 SD MET A 27 13.238 17.568 22.499 1.00 0.00 S ATOM 328 CE MET A 27 12.629 16.050 23.281 1.00 0.00 C ATOM 0 H MET A 27 16.951 19.075 19.275 1.00 0.00 H new ATOM 0 HA MET A 27 16.731 16.414 20.156 1.00 0.00 H new ATOM 0 HB2 MET A 27 15.733 18.514 21.186 1.00 0.00 H new ATOM 0 HB3 MET A 27 14.527 18.499 19.915 1.00 0.00 H new ATOM 0 HG2 MET A 27 13.796 16.232 20.591 1.00 0.00 H new ATOM 0 HG3 MET A 27 15.054 16.167 21.810 1.00 0.00 H new ATOM 0 HE1 MET A 27 11.911 16.305 24.061 1.00 0.00 H new ATOM 0 HE2 MET A 27 12.144 15.424 22.532 1.00 0.00 H new ATOM 0 HE3 MET A 27 13.465 15.507 23.721 1.00 0.00 H new TER 338 MET A 27