USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=7 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 Single : A 1 ALA N :NH3+ 179:sc= 1.16 (180deg=1.1) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 HIS : no HD1:sc= -0.154 K(o=-0.15,f=-0.8) USER MOD Single : A 9 THR OG1 : rot 67:sc= 1.29 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.00741 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 -179:sc= -0.0943 (180deg=-0.0957) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 28.716 17.800 18.791 1.00 0.00 N ATOM 2 CA ALA A 1 28.338 18.249 17.440 1.00 0.00 C ATOM 3 C ALA A 1 27.114 19.166 17.450 1.00 0.00 C ATOM 4 O ALA A 1 26.447 19.313 16.426 1.00 0.00 O ATOM 5 CB ALA A 1 28.180 17.054 16.491 1.00 0.00 C ATOM 0 H1 ALA A 1 29.540 17.168 18.729 1.00 0.00 H new ATOM 0 H2 ALA A 1 28.956 18.625 19.377 1.00 0.00 H new ATOM 0 H3 ALA A 1 27.920 17.289 19.223 1.00 0.00 H new ATOM 0 HA ALA A 1 29.154 18.860 17.055 1.00 0.00 H new ATOM 0 HB1 ALA A 1 27.901 17.411 15.500 1.00 0.00 H new ATOM 0 HB2 ALA A 1 29.123 16.512 16.429 1.00 0.00 H new ATOM 0 HB3 ALA A 1 27.403 16.389 16.869 1.00 0.00 H new ATOM 13 N CYS A 2 26.748 19.703 18.608 1.00 0.00 N ATOM 14 CA CYS A 2 25.624 20.606 18.790 1.00 0.00 C ATOM 15 C CYS A 2 26.046 21.724 19.749 1.00 0.00 C ATOM 16 O CYS A 2 26.166 21.508 20.957 1.00 0.00 O ATOM 17 CB CYS A 2 24.441 19.781 19.293 1.00 0.00 C ATOM 18 SG CYS A 2 24.889 18.490 20.486 1.00 0.00 S ATOM 0 H CYS A 2 27.247 19.512 19.477 1.00 0.00 H new ATOM 0 HA CYS A 2 25.317 21.089 17.862 1.00 0.00 H new ATOM 0 HB2 CYS A 2 23.715 20.451 19.755 1.00 0.00 H new ATOM 0 HB3 CYS A 2 23.948 19.316 18.440 1.00 0.00 H new ATOM 23 N VAL A 3 26.308 22.920 19.213 1.00 0.00 N ATOM 24 CA VAL A 3 26.757 24.064 20.020 1.00 0.00 C ATOM 25 C VAL A 3 25.695 24.503 21.027 1.00 0.00 C ATOM 26 O VAL A 3 26.057 24.793 22.166 1.00 0.00 O ATOM 27 CB VAL A 3 27.265 25.226 19.136 1.00 0.00 C ATOM 28 CG1 VAL A 3 27.445 26.556 19.884 1.00 0.00 C ATOM 29 CG2 VAL A 3 28.643 24.866 18.558 1.00 0.00 C ATOM 0 H VAL A 3 26.217 23.124 18.218 1.00 0.00 H new ATOM 0 HA VAL A 3 27.613 23.732 20.608 1.00 0.00 H new ATOM 0 HB VAL A 3 26.499 25.361 18.373 1.00 0.00 H new ATOM 0 HG11 VAL A 3 27.804 27.317 19.191 1.00 0.00 H new ATOM 0 HG12 VAL A 3 26.489 26.869 20.304 1.00 0.00 H new ATOM 0 HG13 VAL A 3 28.170 26.426 20.688 1.00 0.00 H new ATOM 0 HG21 VAL A 3 29.001 25.685 17.935 1.00 0.00 H new ATOM 0 HG22 VAL A 3 29.346 24.696 19.373 1.00 0.00 H new ATOM 0 HG23 VAL A 3 28.560 23.961 17.956 1.00 0.00 H new ATOM 33 N THR A 4 24.413 24.512 20.645 1.00 0.00 N ATOM 34 CA THR A 4 23.287 24.816 21.557 1.00 0.00 C ATOM 35 C THR A 4 21.951 24.378 20.970 1.00 0.00 C ATOM 36 O THR A 4 21.366 23.423 21.468 1.00 0.00 O ATOM 37 CB THR A 4 23.147 26.311 21.952 1.00 0.00 C ATOM 38 OG1 THR A 4 23.772 27.170 21.027 1.00 0.00 O ATOM 39 CG2 THR A 4 23.677 26.645 23.346 1.00 0.00 C ATOM 0 H THR A 4 24.118 24.308 19.690 1.00 0.00 H new ATOM 0 HA THR A 4 23.535 24.251 22.455 1.00 0.00 H new ATOM 0 HB THR A 4 22.069 26.476 21.951 1.00 0.00 H new ATOM 0 HG1 THR A 4 23.657 28.100 21.315 1.00 0.00 H new ATOM 0 HG21 THR A 4 23.541 27.709 23.542 1.00 0.00 H new ATOM 0 HG22 THR A 4 23.131 26.066 24.091 1.00 0.00 H new ATOM 0 HG23 THR A 4 24.737 26.399 23.401 1.00 0.00 H new ATOM 44 N HIS A 5 21.483 25.064 19.922 1.00 0.00 N ATOM 45 CA HIS A 5 20.186 24.795 19.281 1.00 0.00 C ATOM 46 C HIS A 5 20.229 25.115 17.788 1.00 0.00 C ATOM 47 O HIS A 5 19.741 24.342 16.969 1.00 0.00 O ATOM 48 CB HIS A 5 19.071 25.681 19.888 1.00 0.00 C ATOM 49 CG HIS A 5 18.948 25.753 21.387 1.00 0.00 C ATOM 50 ND1 HIS A 5 19.331 26.850 22.165 1.00 0.00 N ATOM 51 CD2 HIS A 5 18.302 24.853 22.183 1.00 0.00 C ATOM 52 CE1 HIS A 5 18.938 26.567 23.419 1.00 0.00 C ATOM 53 NE2 HIS A 5 18.305 25.380 23.456 1.00 0.00 N ATOM 0 H HIS A 5 21.998 25.830 19.488 1.00 0.00 H new ATOM 0 HA HIS A 5 19.978 23.738 19.445 1.00 0.00 H new ATOM 0 HB2 HIS A 5 19.216 26.696 19.518 1.00 0.00 H new ATOM 0 HB3 HIS A 5 18.117 25.331 19.493 1.00 0.00 H new ATOM 0 HD2 HIS A 5 17.872 23.911 21.875 1.00 0.00 H new ATOM 0 HE1 HIS A 5 19.106 27.203 24.276 1.00 0.00 H new ATOM 0 HE2 HIS A 5 17.898 24.945 24.284 1.00 0.00 H new ATOM 61 N GLU A 6 20.837 26.254 17.431 1.00 0.00 N ATOM 62 CA GLU A 6 20.975 26.693 16.036 1.00 0.00 C ATOM 63 C GLU A 6 21.694 25.641 15.186 1.00 0.00 C ATOM 64 O GLU A 6 21.377 25.479 14.006 1.00 0.00 O ATOM 65 CB GLU A 6 21.680 28.068 15.985 1.00 0.00 C ATOM 66 CG GLU A 6 22.160 28.542 14.592 1.00 0.00 C ATOM 67 CD GLU A 6 23.503 27.927 14.141 1.00 0.00 C ATOM 68 OE1 GLU A 6 24.313 27.511 15.001 1.00 0.00 O ATOM 69 OE2 GLU A 6 23.806 27.834 12.925 1.00 0.00 O ATOM 0 H GLU A 6 21.249 26.900 18.105 1.00 0.00 H new ATOM 0 HA GLU A 6 19.981 26.808 15.604 1.00 0.00 H new ATOM 0 HB2 GLU A 6 20.997 28.818 16.385 1.00 0.00 H new ATOM 0 HB3 GLU A 6 22.542 28.035 16.651 1.00 0.00 H new ATOM 0 HG2 GLU A 6 21.396 28.298 13.854 1.00 0.00 H new ATOM 0 HG3 GLU A 6 22.256 29.628 14.604 1.00 0.00 H new ATOM 76 N ASP A 7 22.602 24.868 15.786 1.00 0.00 N ATOM 77 CA ASP A 7 23.296 23.790 15.078 1.00 0.00 C ATOM 78 C ASP A 7 22.340 22.701 14.571 1.00 0.00 C ATOM 79 O ASP A 7 22.704 21.899 13.710 1.00 0.00 O ATOM 80 CB ASP A 7 24.425 23.195 15.938 1.00 0.00 C ATOM 81 CG ASP A 7 25.821 23.732 15.600 1.00 0.00 C ATOM 82 OD1 ASP A 7 26.025 24.347 14.515 1.00 0.00 O ATOM 83 OD2 ASP A 7 26.731 23.506 16.414 1.00 0.00 O ATOM 0 H ASP A 7 22.874 24.969 16.764 1.00 0.00 H new ATOM 0 HA ASP A 7 23.747 24.238 14.193 1.00 0.00 H new ATOM 0 HB2 ASP A 7 24.213 23.399 16.988 1.00 0.00 H new ATOM 0 HB3 ASP A 7 24.426 22.112 15.818 1.00 0.00 H new ATOM 88 N CYS A 8 21.101 22.707 15.055 1.00 0.00 N ATOM 89 CA CYS A 8 20.054 21.772 14.698 1.00 0.00 C ATOM 90 C CYS A 8 18.914 22.501 13.960 1.00 0.00 C ATOM 91 O CYS A 8 17.747 22.093 14.006 1.00 0.00 O ATOM 92 CB CYS A 8 19.631 21.042 15.985 1.00 0.00 C ATOM 93 SG CYS A 8 21.028 20.546 17.042 1.00 0.00 S ATOM 0 H CYS A 8 20.792 23.399 15.738 1.00 0.00 H new ATOM 0 HA CYS A 8 20.396 21.017 13.990 1.00 0.00 H new ATOM 0 HB2 CYS A 8 18.967 21.690 16.557 1.00 0.00 H new ATOM 0 HB3 CYS A 8 19.058 20.155 15.717 1.00 0.00 H new ATOM 98 N THR A 9 19.228 23.607 13.268 1.00 0.00 N ATOM 99 CA THR A 9 18.243 24.407 12.525 1.00 0.00 C ATOM 100 C THR A 9 17.500 23.545 11.517 1.00 0.00 C ATOM 101 O THR A 9 16.279 23.442 11.636 1.00 0.00 O ATOM 102 CB THR A 9 18.880 25.629 11.838 1.00 0.00 C ATOM 103 OG1 THR A 9 19.281 26.539 12.827 1.00 0.00 O ATOM 104 CG2 THR A 9 17.910 26.408 10.948 1.00 0.00 C ATOM 0 H THR A 9 20.178 23.973 13.208 1.00 0.00 H new ATOM 0 HA THR A 9 17.527 24.789 13.252 1.00 0.00 H new ATOM 0 HB THR A 9 19.695 25.239 11.229 1.00 0.00 H new ATOM 0 HG1 THR A 9 20.013 26.151 13.351 1.00 0.00 H new ATOM 0 HG21 THR A 9 18.429 27.254 10.498 1.00 0.00 H new ATOM 0 HG22 THR A 9 17.532 25.754 10.162 1.00 0.00 H new ATOM 0 HG23 THR A 9 17.077 26.772 11.549 1.00 0.00 H new ATOM 109 N LEU A 10 18.228 22.857 10.628 1.00 0.00 N ATOM 110 CA LEU A 10 17.610 22.034 9.588 1.00 0.00 C ATOM 111 C LEU A 10 16.791 20.867 10.152 1.00 0.00 C ATOM 112 O LEU A 10 15.853 20.410 9.505 1.00 0.00 O ATOM 113 CB LEU A 10 18.652 21.636 8.521 1.00 0.00 C ATOM 114 CG LEU A 10 19.706 20.589 8.937 1.00 0.00 C ATOM 115 CD1 LEU A 10 19.256 19.162 8.608 1.00 0.00 C ATOM 116 CD2 LEU A 10 21.021 20.828 8.193 1.00 0.00 C ATOM 0 H LEU A 10 19.248 22.856 10.611 1.00 0.00 H new ATOM 0 HA LEU A 10 16.863 22.639 9.074 1.00 0.00 H new ATOM 0 HB2 LEU A 10 18.119 21.254 7.651 1.00 0.00 H new ATOM 0 HB3 LEU A 10 19.175 22.538 8.204 1.00 0.00 H new ATOM 0 HG LEU A 10 19.836 20.696 10.014 1.00 0.00 H new ATOM 0 HD11 LEU A 10 20.027 18.457 8.917 1.00 0.00 H new ATOM 0 HD12 LEU A 10 18.329 18.942 9.138 1.00 0.00 H new ATOM 0 HD13 LEU A 10 19.091 19.071 7.534 1.00 0.00 H new ATOM 0 HD21 LEU A 10 21.753 20.080 8.499 1.00 0.00 H new ATOM 0 HD22 LEU A 10 20.851 20.751 7.119 1.00 0.00 H new ATOM 0 HD23 LEU A 10 21.398 21.823 8.430 1.00 0.00 H new ATOM 122 N LEU A 11 17.147 20.361 11.338 1.00 0.00 N ATOM 123 CA LEU A 11 16.378 19.301 11.975 1.00 0.00 C ATOM 124 C LEU A 11 14.980 19.808 12.307 1.00 0.00 C ATOM 125 O LEU A 11 14.839 20.887 12.881 1.00 0.00 O ATOM 126 CB LEU A 11 17.076 18.772 13.228 1.00 0.00 C ATOM 127 CG LEU A 11 18.235 17.809 12.935 1.00 0.00 C ATOM 128 CD1 LEU A 11 19.482 18.452 12.335 1.00 0.00 C ATOM 129 CD2 LEU A 11 18.636 17.215 14.267 1.00 0.00 C ATOM 0 H LEU A 11 17.960 20.671 11.870 1.00 0.00 H new ATOM 0 HA LEU A 11 16.300 18.468 11.276 1.00 0.00 H new ATOM 0 HB2 LEU A 11 17.455 19.616 13.805 1.00 0.00 H new ATOM 0 HB3 LEU A 11 16.342 18.263 13.853 1.00 0.00 H new ATOM 0 HG LEU A 11 17.878 17.093 12.195 1.00 0.00 H new ATOM 0 HD11 LEU A 11 20.240 17.687 12.166 1.00 0.00 H new ATOM 0 HD12 LEU A 11 19.227 18.926 11.387 1.00 0.00 H new ATOM 0 HD13 LEU A 11 19.871 19.203 13.023 1.00 0.00 H new ATOM 0 HD21 LEU A 11 19.461 16.518 14.121 1.00 0.00 H new ATOM 0 HD22 LEU A 11 18.949 18.012 14.941 1.00 0.00 H new ATOM 0 HD23 LEU A 11 17.787 16.686 14.700 1.00 0.00 H new ATOM 135 N CYS A 12 13.974 18.983 12.025 1.00 0.00 N ATOM 136 CA CYS A 12 12.571 19.297 12.272 1.00 0.00 C ATOM 137 C CYS A 12 12.351 19.889 13.671 1.00 0.00 C ATOM 138 O CYS A 12 11.807 20.984 13.806 1.00 0.00 O ATOM 139 CB CYS A 12 11.755 18.012 12.063 1.00 0.00 C ATOM 140 SG CYS A 12 12.279 16.544 13.014 1.00 0.00 S ATOM 0 H CYS A 12 14.115 18.061 11.611 1.00 0.00 H new ATOM 0 HA CYS A 12 12.240 20.065 11.573 1.00 0.00 H new ATOM 0 HB2 CYS A 12 10.715 18.225 12.311 1.00 0.00 H new ATOM 0 HB3 CYS A 12 11.784 17.759 11.003 1.00 0.00 H new ATOM 145 N TYR A 13 12.873 19.205 14.687 1.00 0.00 N ATOM 146 CA TYR A 13 12.689 19.548 16.096 1.00 0.00 C ATOM 147 C TYR A 13 13.763 18.904 16.986 1.00 0.00 C ATOM 148 O TYR A 13 13.544 18.781 18.186 1.00 0.00 O ATOM 149 CB TYR A 13 11.262 19.090 16.512 1.00 0.00 C ATOM 150 CG TYR A 13 10.226 20.196 16.589 1.00 0.00 C ATOM 151 CD1 TYR A 13 10.289 21.127 17.646 1.00 0.00 C ATOM 152 CD2 TYR A 13 9.180 20.274 15.649 1.00 0.00 C ATOM 153 CE1 TYR A 13 9.312 22.134 17.763 1.00 0.00 C ATOM 154 CE2 TYR A 13 8.201 21.281 15.762 1.00 0.00 C ATOM 155 CZ TYR A 13 8.262 22.209 16.821 1.00 0.00 C ATOM 156 OH TYR A 13 7.301 23.162 16.952 1.00 0.00 O ATOM 0 H TYR A 13 13.451 18.376 14.550 1.00 0.00 H new ATOM 0 HA TYR A 13 12.794 20.625 16.229 1.00 0.00 H new ATOM 0 HB2 TYR A 13 10.917 18.339 15.801 1.00 0.00 H new ATOM 0 HB3 TYR A 13 11.323 18.603 17.485 1.00 0.00 H new ATOM 0 HD1 TYR A 13 11.090 21.067 18.368 1.00 0.00 H new ATOM 0 HD2 TYR A 13 9.128 19.560 14.840 1.00 0.00 H new ATOM 0 HE1 TYR A 13 9.365 22.848 18.572 1.00 0.00 H new ATOM 0 HE2 TYR A 13 7.403 21.342 15.037 1.00 0.00 H new ATOM 0 HH TYR A 13 6.654 23.076 16.221 1.00 0.00 H new ATOM 166 N ASP A 14 14.890 18.487 16.390 1.00 0.00 N ATOM 167 CA ASP A 14 15.914 17.683 17.062 1.00 0.00 C ATOM 168 C ASP A 14 15.315 16.540 17.903 1.00 0.00 C ATOM 169 O ASP A 14 14.258 16.005 17.548 1.00 0.00 O ATOM 170 CB ASP A 14 16.970 18.562 17.758 1.00 0.00 C ATOM 171 CG ASP A 14 16.540 19.118 19.117 1.00 0.00 C ATOM 172 OD1 ASP A 14 15.941 20.214 19.112 1.00 0.00 O ATOM 173 OD2 ASP A 14 16.828 18.424 20.126 1.00 0.00 O ATOM 0 H ASP A 14 15.115 18.702 15.419 1.00 0.00 H new ATOM 0 HA ASP A 14 16.482 17.150 16.300 1.00 0.00 H new ATOM 0 HB2 ASP A 14 17.880 17.977 17.891 1.00 0.00 H new ATOM 0 HB3 ASP A 14 17.220 19.396 17.102 1.00 0.00 H new ATOM 178 N THR A 15 16.060 16.061 18.896 1.00 0.00 N ATOM 179 CA THR A 15 15.665 14.925 19.723 1.00 0.00 C ATOM 180 C THR A 15 15.150 15.366 21.087 1.00 0.00 C ATOM 181 O THR A 15 14.037 14.992 21.463 1.00 0.00 O ATOM 182 CB THR A 15 16.822 13.912 19.919 1.00 0.00 C ATOM 183 OG1 THR A 15 18.090 14.372 19.474 1.00 0.00 O ATOM 184 CG2 THR A 15 16.545 12.585 19.216 1.00 0.00 C ATOM 0 H THR A 15 16.965 16.456 19.152 1.00 0.00 H new ATOM 0 HA THR A 15 14.858 14.432 19.181 1.00 0.00 H new ATOM 0 HB THR A 15 16.864 13.782 21.000 1.00 0.00 H new ATOM 0 HG1 THR A 15 18.764 13.679 19.634 1.00 0.00 H new ATOM 0 HG21 THR A 15 17.381 11.905 19.379 1.00 0.00 H new ATOM 0 HG22 THR A 15 15.634 12.143 19.619 1.00 0.00 H new ATOM 0 HG23 THR A 15 16.422 12.758 18.147 1.00 0.00 H new ATOM 189 N ILE A 16 15.987 16.040 21.882 1.00 0.00 N ATOM 190 CA ILE A 16 15.630 16.488 23.236 1.00 0.00 C ATOM 191 C ILE A 16 16.061 17.945 23.423 1.00 0.00 C ATOM 192 O ILE A 16 16.955 18.264 24.208 1.00 0.00 O ATOM 193 CB ILE A 16 16.099 15.530 24.370 1.00 0.00 C ATOM 194 CG1 ILE A 16 15.694 14.057 24.104 1.00 0.00 C ATOM 195 CG2 ILE A 16 15.477 15.964 25.718 1.00 0.00 C ATOM 196 CD1 ILE A 16 16.151 13.053 25.174 1.00 0.00 C ATOM 0 H ILE A 16 16.936 16.292 21.605 1.00 0.00 H new ATOM 0 HA ILE A 16 14.545 16.446 23.329 1.00 0.00 H new ATOM 0 HB ILE A 16 17.187 15.591 24.402 1.00 0.00 H new ATOM 0 HG12 ILE A 16 14.609 14.004 24.018 1.00 0.00 H new ATOM 0 HG13 ILE A 16 16.105 13.751 23.142 1.00 0.00 H new ATOM 0 HG21 ILE A 16 15.810 15.289 26.506 1.00 0.00 H new ATOM 0 HG22 ILE A 16 15.792 16.980 25.954 1.00 0.00 H new ATOM 0 HG23 ILE A 16 14.390 15.929 25.645 1.00 0.00 H new ATOM 0 HD11 ILE A 16 15.820 12.052 24.898 1.00 0.00 H new ATOM 0 HD12 ILE A 16 17.238 13.069 25.247 1.00 0.00 H new ATOM 0 HD13 ILE A 16 15.719 13.326 26.137 1.00 0.00 H new ATOM 200 N GLY A 17 15.353 18.839 22.738 1.00 0.00 N ATOM 201 CA GLY A 17 15.531 20.283 22.812 1.00 0.00 C ATOM 202 C GLY A 17 16.905 20.834 22.424 1.00 0.00 C ATOM 203 O GLY A 17 17.006 21.617 21.483 1.00 0.00 O ATOM 0 H GLY A 17 14.612 18.565 22.092 1.00 0.00 H new ATOM 0 HA2 GLY A 17 14.785 20.750 22.169 1.00 0.00 H new ATOM 0 HA3 GLY A 17 15.315 20.599 23.833 1.00 0.00 H new ATOM 207 N THR A 18 17.899 20.725 23.300 1.00 0.00 N ATOM 208 CA THR A 18 19.262 21.151 22.970 1.00 0.00 C ATOM 209 C THR A 18 19.903 20.104 22.076 1.00 0.00 C ATOM 210 O THR A 18 20.258 20.402 20.937 1.00 0.00 O ATOM 211 CB THR A 18 20.128 21.383 24.220 1.00 0.00 C ATOM 212 OG1 THR A 18 19.943 20.365 25.180 1.00 0.00 O ATOM 213 CG2 THR A 18 19.800 22.701 24.915 1.00 0.00 C ATOM 0 H THR A 18 17.791 20.347 24.241 1.00 0.00 H new ATOM 0 HA THR A 18 19.198 22.108 22.452 1.00 0.00 H new ATOM 0 HB THR A 18 21.155 21.392 23.855 1.00 0.00 H new ATOM 0 HG1 THR A 18 20.509 20.544 25.959 1.00 0.00 H new ATOM 0 HG21 THR A 18 20.438 22.819 25.791 1.00 0.00 H new ATOM 0 HG22 THR A 18 19.973 23.528 24.227 1.00 0.00 H new ATOM 0 HG23 THR A 18 18.755 22.699 25.224 1.00 0.00 H new ATOM 218 N CYS A 19 20.109 18.896 22.608 1.00 0.00 N ATOM 219 CA CYS A 19 20.818 17.817 21.933 1.00 0.00 C ATOM 220 C CYS A 19 20.897 16.562 22.811 1.00 0.00 C ATOM 221 O CYS A 19 20.605 16.607 24.005 1.00 0.00 O ATOM 222 CB CYS A 19 22.256 18.299 21.702 1.00 0.00 C ATOM 223 SG CYS A 19 23.239 17.344 20.549 1.00 0.00 S ATOM 0 H CYS A 19 19.779 18.640 23.539 1.00 0.00 H new ATOM 0 HA CYS A 19 20.294 17.570 21.010 1.00 0.00 H new ATOM 0 HB2 CYS A 19 22.219 19.329 21.348 1.00 0.00 H new ATOM 0 HB3 CYS A 19 22.771 18.311 22.663 1.00 0.00 H new ATOM 228 N VAL A 20 21.382 15.452 22.247 1.00 0.00 N ATOM 229 CA VAL A 20 21.611 14.194 22.977 1.00 0.00 C ATOM 230 C VAL A 20 22.902 13.546 22.503 1.00 0.00 C ATOM 231 O VAL A 20 23.184 13.535 21.317 1.00 0.00 O ATOM 232 CB VAL A 20 20.450 13.198 22.746 1.00 0.00 C ATOM 233 CG1 VAL A 20 20.608 11.924 23.591 1.00 0.00 C ATOM 234 CG2 VAL A 20 19.085 13.795 23.098 1.00 0.00 C ATOM 0 H VAL A 20 21.631 15.397 21.259 1.00 0.00 H new ATOM 0 HA VAL A 20 21.674 14.433 24.039 1.00 0.00 H new ATOM 0 HB VAL A 20 20.494 12.963 21.682 1.00 0.00 H new ATOM 0 HG11 VAL A 20 19.771 11.253 23.397 1.00 0.00 H new ATOM 0 HG12 VAL A 20 21.541 11.426 23.327 1.00 0.00 H new ATOM 0 HG13 VAL A 20 20.624 12.188 24.648 1.00 0.00 H new ATOM 0 HG21 VAL A 20 18.306 13.054 22.917 1.00 0.00 H new ATOM 0 HG22 VAL A 20 19.074 14.084 24.149 1.00 0.00 H new ATOM 0 HG23 VAL A 20 18.901 14.673 22.479 1.00 0.00 H new ATOM 238 N ASP A 21 23.703 13.001 23.419 1.00 0.00 N ATOM 239 CA ASP A 21 25.001 12.370 23.127 1.00 0.00 C ATOM 240 C ASP A 21 25.859 13.166 22.135 1.00 0.00 C ATOM 241 O ASP A 21 26.560 12.631 21.276 1.00 0.00 O ATOM 242 CB ASP A 21 24.865 10.850 22.891 1.00 0.00 C ATOM 243 CG ASP A 21 24.848 10.045 24.204 1.00 0.00 C ATOM 244 OD1 ASP A 21 24.891 10.643 25.305 1.00 0.00 O ATOM 245 OD2 ASP A 21 24.846 8.795 24.139 1.00 0.00 O ATOM 0 H ASP A 21 23.466 12.983 24.411 1.00 0.00 H new ATOM 0 HA ASP A 21 25.615 12.425 24.026 1.00 0.00 H new ATOM 0 HB2 ASP A 21 23.947 10.653 22.337 1.00 0.00 H new ATOM 0 HB3 ASP A 21 25.692 10.507 22.270 1.00 0.00 H new ATOM 250 N GLY A 22 25.840 14.491 22.309 1.00 0.00 N ATOM 251 CA GLY A 22 26.601 15.411 21.479 1.00 0.00 C ATOM 252 C GLY A 22 26.203 15.358 20.007 1.00 0.00 C ATOM 253 O GLY A 22 26.943 15.870 19.177 1.00 0.00 O ATOM 0 H GLY A 22 25.291 14.951 23.035 1.00 0.00 H new ATOM 0 HA2 GLY A 22 26.462 16.426 21.851 1.00 0.00 H new ATOM 0 HA3 GLY A 22 27.662 15.181 21.571 1.00 0.00 H new ATOM 257 N LYS A 23 25.038 14.812 19.659 1.00 0.00 N ATOM 258 CA LYS A 23 24.577 14.642 18.282 1.00 0.00 C ATOM 259 C LYS A 23 23.067 14.865 18.176 1.00 0.00 C ATOM 260 O LYS A 23 22.250 14.196 18.801 1.00 0.00 O ATOM 261 CB LYS A 23 24.975 13.231 17.786 1.00 0.00 C ATOM 262 CG LYS A 23 26.442 13.183 17.318 1.00 0.00 C ATOM 263 CD LYS A 23 26.954 11.774 17.001 1.00 0.00 C ATOM 264 CE LYS A 23 28.316 11.918 16.314 1.00 0.00 C ATOM 265 NZ LYS A 23 29.032 10.630 16.213 1.00 0.00 N ATOM 0 H LYS A 23 24.370 14.466 20.348 1.00 0.00 H new ATOM 0 HA LYS A 23 25.054 15.389 17.647 1.00 0.00 H new ATOM 0 HB2 LYS A 23 24.825 12.508 18.588 1.00 0.00 H new ATOM 0 HB3 LYS A 23 24.321 12.936 16.965 1.00 0.00 H new ATOM 0 HG2 LYS A 23 26.549 13.805 16.429 1.00 0.00 H new ATOM 0 HG3 LYS A 23 27.073 13.621 18.091 1.00 0.00 H new ATOM 0 HD2 LYS A 23 27.046 11.186 17.914 1.00 0.00 H new ATOM 0 HD3 LYS A 23 26.252 11.249 16.353 1.00 0.00 H new ATOM 0 HE2 LYS A 23 28.175 12.332 15.316 1.00 0.00 H new ATOM 0 HE3 LYS A 23 28.928 12.629 16.870 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 29.947 10.778 15.742 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 29.191 10.246 17.166 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 28.462 9.958 15.660 1.00 0.00 H new ATOM 279 N CYS A 24 22.686 15.788 17.307 1.00 0.00 N ATOM 280 CA CYS A 24 21.289 16.128 17.084 1.00 0.00 C ATOM 281 C CYS A 24 20.629 15.133 16.115 1.00 0.00 C ATOM 282 O CYS A 24 21.256 14.727 15.136 1.00 0.00 O ATOM 283 CB CYS A 24 21.282 17.582 16.597 1.00 0.00 C ATOM 284 SG CYS A 24 20.551 18.724 17.787 1.00 0.00 S ATOM 0 H CYS A 24 23.338 16.324 16.735 1.00 0.00 H new ATOM 0 HA CYS A 24 20.688 16.051 17.990 1.00 0.00 H new ATOM 0 HB2 CYS A 24 22.305 17.893 16.386 1.00 0.00 H new ATOM 0 HB3 CYS A 24 20.730 17.642 15.659 1.00 0.00 H new ATOM 289 N LYS A 25 19.360 14.774 16.349 1.00 0.00 N ATOM 290 CA LYS A 25 18.605 13.845 15.487 1.00 0.00 C ATOM 291 C LYS A 25 17.151 14.272 15.356 1.00 0.00 C ATOM 292 O LYS A 25 16.508 14.523 16.353 1.00 0.00 O ATOM 293 CB LYS A 25 18.673 12.413 16.055 1.00 0.00 C ATOM 294 CG LYS A 25 19.701 11.559 15.302 1.00 0.00 C ATOM 295 CD LYS A 25 19.654 10.105 15.781 1.00 0.00 C ATOM 296 CE LYS A 25 20.541 9.252 14.875 1.00 0.00 C ATOM 297 NZ LYS A 25 20.577 7.842 15.316 1.00 0.00 N ATOM 0 H LYS A 25 18.823 15.119 17.144 1.00 0.00 H new ATOM 0 HA LYS A 25 19.062 13.866 14.498 1.00 0.00 H new ATOM 0 HB2 LYS A 25 18.935 12.452 17.112 1.00 0.00 H new ATOM 0 HB3 LYS A 25 17.690 11.946 15.987 1.00 0.00 H new ATOM 0 HG2 LYS A 25 19.501 11.601 14.231 1.00 0.00 H new ATOM 0 HG3 LYS A 25 20.701 11.965 15.456 1.00 0.00 H new ATOM 0 HD2 LYS A 25 19.996 10.038 16.814 1.00 0.00 H new ATOM 0 HD3 LYS A 25 18.629 9.735 15.760 1.00 0.00 H new ATOM 0 HE2 LYS A 25 20.172 9.304 13.851 1.00 0.00 H new ATOM 0 HE3 LYS A 25 21.553 9.658 14.870 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 21.188 7.294 14.678 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 20.953 7.791 16.284 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 19.615 7.448 15.297 1.00 0.00 H new ATOM 311 N CYS A 26 16.641 14.369 14.129 1.00 0.00 N ATOM 312 CA CYS A 26 15.237 14.719 13.884 1.00 0.00 C ATOM 313 C CYS A 26 14.343 13.499 14.145 1.00 0.00 C ATOM 314 O CYS A 26 14.776 12.359 13.948 1.00 0.00 O ATOM 315 CB CYS A 26 15.098 15.260 12.447 1.00 0.00 C ATOM 316 SG CYS A 26 13.423 15.419 11.744 1.00 0.00 S ATOM 0 H CYS A 26 17.183 14.209 13.280 1.00 0.00 H new ATOM 0 HA CYS A 26 14.911 15.503 14.568 1.00 0.00 H new ATOM 0 HB2 CYS A 26 15.567 16.243 12.415 1.00 0.00 H new ATOM 0 HB3 CYS A 26 15.675 14.610 11.789 1.00 0.00 H new ATOM 321 N MET A 27 13.133 13.757 14.645 1.00 0.00 N ATOM 322 CA MET A 27 12.098 12.751 14.876 1.00 0.00 C ATOM 323 C MET A 27 11.731 11.985 13.598 1.00 0.00 C ATOM 324 O MET A 27 11.873 10.745 13.624 1.00 0.00 O ATOM 325 CB MET A 27 10.869 13.438 15.503 1.00 0.00 C ATOM 326 CG MET A 27 9.909 12.445 16.173 1.00 0.00 C ATOM 327 SD MET A 27 10.021 12.343 17.987 1.00 0.00 S ATOM 328 CE MET A 27 11.767 11.940 18.242 1.00 0.00 C ATOM 0 H MET A 27 12.839 14.698 14.907 1.00 0.00 H new ATOM 0 HA MET A 27 12.486 12.001 15.566 1.00 0.00 H new ATOM 0 HB2 MET A 27 11.203 14.167 16.241 1.00 0.00 H new ATOM 0 HB3 MET A 27 10.333 13.989 14.730 1.00 0.00 H new ATOM 0 HG2 MET A 27 8.888 12.717 15.905 1.00 0.00 H new ATOM 0 HG3 MET A 27 10.094 11.454 15.759 1.00 0.00 H new ATOM 0 HE1 MET A 27 11.963 11.832 19.309 1.00 0.00 H new ATOM 0 HE2 MET A 27 12.003 11.005 17.733 1.00 0.00 H new ATOM 0 HE3 MET A 27 12.388 12.740 17.838 1.00 0.00 H new TER 338 MET A 27