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 Single : A 1 ALA N :NH3+ -157:sc= 0.36 (180deg=-0.0791) USER MOD Single : A 4 THR OG1 : rot 76:sc= 1.25 USER MOD Single : A 5 HIS : no HD1:sc= -0.175 X(o=-0.17,f=-0.13) USER MOD Single : A 9 THR OG1 : rot 78:sc= 0.0754 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot -64:sc= 1.17 USER MOD Single : A 18 THR OG1 : rot 33:sc= 1.25 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 28.317 17.298 21.803 1.00 0.00 N ATOM 2 CA ALA A 1 28.738 17.972 20.562 1.00 0.00 C ATOM 3 C ALA A 1 27.847 19.152 20.198 1.00 0.00 C ATOM 4 O ALA A 1 28.229 19.957 19.356 1.00 0.00 O ATOM 5 CB ALA A 1 28.909 17.012 19.376 1.00 0.00 C ATOM 0 H1 ALA A 1 29.125 16.788 22.212 1.00 0.00 H new ATOM 0 H2 ALA A 1 27.974 18.006 22.483 1.00 0.00 H new ATOM 0 H3 ALA A 1 27.554 16.624 21.590 1.00 0.00 H new ATOM 0 HA ALA A 1 29.727 18.373 20.783 1.00 0.00 H new ATOM 0 HB1 ALA A 1 29.220 17.574 18.495 1.00 0.00 H new ATOM 0 HB2 ALA A 1 29.667 16.267 19.617 1.00 0.00 H new ATOM 0 HB3 ALA A 1 27.962 16.513 19.172 1.00 0.00 H new ATOM 13 N CYS A 2 26.702 19.318 20.860 1.00 0.00 N ATOM 14 CA CYS A 2 25.782 20.417 20.603 1.00 0.00 C ATOM 15 C CYS A 2 26.026 21.571 21.584 1.00 0.00 C ATOM 16 O CYS A 2 26.547 21.352 22.682 1.00 0.00 O ATOM 17 CB CYS A 2 24.341 19.893 20.737 1.00 0.00 C ATOM 18 SG CYS A 2 24.071 18.087 20.672 1.00 0.00 S ATOM 0 H CYS A 2 26.388 18.685 21.596 1.00 0.00 H new ATOM 0 HA CYS A 2 25.944 20.800 19.595 1.00 0.00 H new ATOM 0 HB2 CYS A 2 23.941 20.256 21.684 1.00 0.00 H new ATOM 0 HB3 CYS A 2 23.746 20.348 19.945 1.00 0.00 H new ATOM 23 N VAL A 3 25.580 22.775 21.223 1.00 0.00 N ATOM 24 CA VAL A 3 25.718 23.967 22.082 1.00 0.00 C ATOM 25 C VAL A 3 24.357 24.572 22.430 1.00 0.00 C ATOM 26 O VAL A 3 24.185 25.088 23.536 1.00 0.00 O ATOM 27 CB VAL A 3 26.670 25.010 21.450 1.00 0.00 C ATOM 28 CG1 VAL A 3 26.921 26.209 22.373 1.00 0.00 C ATOM 29 CG2 VAL A 3 28.039 24.396 21.121 1.00 0.00 C ATOM 0 H VAL A 3 25.115 22.958 20.334 1.00 0.00 H new ATOM 0 HA VAL A 3 26.170 23.645 23.020 1.00 0.00 H new ATOM 0 HB VAL A 3 26.168 25.343 20.542 1.00 0.00 H new ATOM 0 HG11 VAL A 3 27.595 26.911 21.882 1.00 0.00 H new ATOM 0 HG12 VAL A 3 25.975 26.705 22.590 1.00 0.00 H new ATOM 0 HG13 VAL A 3 27.371 25.864 23.304 1.00 0.00 H new ATOM 0 HG21 VAL A 3 28.682 25.157 20.679 1.00 0.00 H new ATOM 0 HG22 VAL A 3 28.498 24.020 22.035 1.00 0.00 H new ATOM 0 HG23 VAL A 3 27.910 23.575 20.415 1.00 0.00 H new ATOM 33 N THR A 4 23.387 24.477 21.520 1.00 0.00 N ATOM 34 CA THR A 4 22.043 25.042 21.690 1.00 0.00 C ATOM 35 C THR A 4 21.086 24.489 20.639 1.00 0.00 C ATOM 36 O THR A 4 21.500 23.753 19.747 1.00 0.00 O ATOM 37 CB THR A 4 22.036 26.593 21.556 1.00 0.00 C ATOM 38 OG1 THR A 4 23.298 27.176 21.304 1.00 0.00 O ATOM 39 CG2 THR A 4 21.465 27.232 22.821 1.00 0.00 C ATOM 0 H THR A 4 23.513 23.998 20.628 1.00 0.00 H new ATOM 0 HA THR A 4 21.723 24.762 22.694 1.00 0.00 H new ATOM 0 HB THR A 4 21.414 26.789 20.683 1.00 0.00 H new ATOM 0 HG1 THR A 4 23.544 27.031 20.367 1.00 0.00 H new ATOM 0 HG21 THR A 4 21.466 28.317 22.713 1.00 0.00 H new ATOM 0 HG22 THR A 4 20.444 26.884 22.975 1.00 0.00 H new ATOM 0 HG23 THR A 4 22.077 26.952 23.678 1.00 0.00 H new ATOM 44 N HIS A 5 19.821 24.917 20.693 1.00 0.00 N ATOM 45 CA HIS A 5 18.805 24.556 19.700 1.00 0.00 C ATOM 46 C HIS A 5 19.197 24.960 18.275 1.00 0.00 C ATOM 47 O HIS A 5 19.092 24.146 17.367 1.00 0.00 O ATOM 48 CB HIS A 5 17.436 25.137 20.113 1.00 0.00 C ATOM 49 CG HIS A 5 17.324 26.647 20.059 1.00 0.00 C ATOM 50 ND1 HIS A 5 16.687 27.367 19.047 1.00 0.00 N ATOM 51 CD2 HIS A 5 17.832 27.530 20.968 1.00 0.00 C ATOM 52 CE1 HIS A 5 16.858 28.665 19.346 1.00 0.00 C ATOM 53 NE2 HIS A 5 17.538 28.793 20.495 1.00 0.00 N ATOM 0 H HIS A 5 19.471 25.527 21.432 1.00 0.00 H new ATOM 0 HA HIS A 5 18.729 23.469 19.682 1.00 0.00 H new ATOM 0 HB2 HIS A 5 16.670 24.710 19.466 1.00 0.00 H new ATOM 0 HB3 HIS A 5 17.214 24.810 21.129 1.00 0.00 H new ATOM 0 HD2 HIS A 5 18.360 27.288 21.878 1.00 0.00 H new ATOM 0 HE1 HIS A 5 16.499 29.489 18.747 1.00 0.00 H new ATOM 0 HE2 HIS A 5 17.794 29.673 20.943 1.00 0.00 H new ATOM 61 N GLU A 6 19.708 26.180 18.098 1.00 0.00 N ATOM 62 CA GLU A 6 20.220 26.707 16.827 1.00 0.00 C ATOM 63 C GLU A 6 21.258 25.765 16.201 1.00 0.00 C ATOM 64 O GLU A 6 21.292 25.550 14.988 1.00 0.00 O ATOM 65 CB GLU A 6 20.877 28.066 17.149 1.00 0.00 C ATOM 66 CG GLU A 6 21.532 28.791 15.961 1.00 0.00 C ATOM 67 CD GLU A 6 22.526 29.862 16.443 1.00 0.00 C ATOM 68 OE1 GLU A 6 23.509 29.488 17.134 1.00 0.00 O ATOM 69 OE2 GLU A 6 22.359 31.056 16.102 1.00 0.00 O ATOM 0 H GLU A 6 19.780 26.853 18.861 1.00 0.00 H new ATOM 0 HA GLU A 6 19.407 26.806 16.108 1.00 0.00 H new ATOM 0 HB2 GLU A 6 20.119 28.722 17.578 1.00 0.00 H new ATOM 0 HB3 GLU A 6 21.634 27.909 17.917 1.00 0.00 H new ATOM 0 HG2 GLU A 6 22.050 28.068 15.331 1.00 0.00 H new ATOM 0 HG3 GLU A 6 20.762 29.256 15.346 1.00 0.00 H new ATOM 76 N ASP A 7 22.118 25.189 17.043 1.00 0.00 N ATOM 77 CA ASP A 7 23.188 24.296 16.605 1.00 0.00 C ATOM 78 C ASP A 7 22.638 22.980 16.039 1.00 0.00 C ATOM 79 O ASP A 7 23.382 22.198 15.444 1.00 0.00 O ATOM 80 CB ASP A 7 24.204 24.103 17.739 1.00 0.00 C ATOM 81 CG ASP A 7 24.738 25.462 18.191 1.00 0.00 C ATOM 82 OD1 ASP A 7 24.135 26.112 19.075 1.00 0.00 O ATOM 83 OD2 ASP A 7 25.724 25.964 17.618 1.00 0.00 O ATOM 0 H ASP A 7 22.090 25.331 18.053 1.00 0.00 H new ATOM 0 HA ASP A 7 23.720 24.758 15.774 1.00 0.00 H new ATOM 0 HB2 ASP A 7 23.734 23.589 18.578 1.00 0.00 H new ATOM 0 HB3 ASP A 7 25.026 23.473 17.400 1.00 0.00 H new ATOM 88 N CYS A 8 21.335 22.757 16.199 1.00 0.00 N ATOM 89 CA CYS A 8 20.618 21.596 15.732 1.00 0.00 C ATOM 90 C CYS A 8 19.258 21.980 15.137 1.00 0.00 C ATOM 91 O CYS A 8 18.344 21.161 15.166 1.00 0.00 O ATOM 92 CB CYS A 8 20.443 20.649 16.917 1.00 0.00 C ATOM 93 SG CYS A 8 21.899 20.307 17.928 1.00 0.00 S ATOM 0 H CYS A 8 20.730 23.421 16.683 1.00 0.00 H new ATOM 0 HA CYS A 8 21.182 21.109 14.936 1.00 0.00 H new ATOM 0 HB2 CYS A 8 19.671 21.061 17.567 1.00 0.00 H new ATOM 0 HB3 CYS A 8 20.066 19.700 16.537 1.00 0.00 H new ATOM 98 N THR A 9 19.109 23.192 14.581 1.00 0.00 N ATOM 99 CA THR A 9 17.836 23.671 13.999 1.00 0.00 C ATOM 100 C THR A 9 17.230 22.673 13.016 1.00 0.00 C ATOM 101 O THR A 9 16.015 22.635 12.824 1.00 0.00 O ATOM 102 CB THR A 9 18.029 25.004 13.246 1.00 0.00 C ATOM 103 OG1 THR A 9 18.516 25.982 14.117 1.00 0.00 O ATOM 104 CG2 THR A 9 16.754 25.615 12.659 1.00 0.00 C ATOM 0 H THR A 9 19.867 23.872 14.520 1.00 0.00 H new ATOM 0 HA THR A 9 17.162 23.801 14.845 1.00 0.00 H new ATOM 0 HB THR A 9 18.708 24.742 12.435 1.00 0.00 H new ATOM 0 HG1 THR A 9 19.475 25.843 14.262 1.00 0.00 H new ATOM 0 HG21 THR A 9 16.998 26.548 12.151 1.00 0.00 H new ATOM 0 HG22 THR A 9 16.312 24.919 11.946 1.00 0.00 H new ATOM 0 HG23 THR A 9 16.043 25.814 13.461 1.00 0.00 H new ATOM 109 N LEU A 10 18.079 21.885 12.345 1.00 0.00 N ATOM 110 CA LEU A 10 17.644 20.859 11.402 1.00 0.00 C ATOM 111 C LEU A 10 16.710 19.830 12.055 1.00 0.00 C ATOM 112 O LEU A 10 15.866 19.239 11.380 1.00 0.00 O ATOM 113 CB LEU A 10 18.905 20.238 10.763 1.00 0.00 C ATOM 114 CG LEU A 10 18.630 19.228 9.625 1.00 0.00 C ATOM 115 CD1 LEU A 10 19.741 19.299 8.575 1.00 0.00 C ATOM 116 CD2 LEU A 10 18.586 17.779 10.124 1.00 0.00 C ATOM 0 H LEU A 10 19.092 21.945 12.445 1.00 0.00 H new ATOM 0 HA LEU A 10 17.036 21.302 10.613 1.00 0.00 H new ATOM 0 HB2 LEU A 10 19.530 21.041 10.372 1.00 0.00 H new ATOM 0 HB3 LEU A 10 19.480 19.737 11.542 1.00 0.00 H new ATOM 0 HG LEU A 10 17.660 19.500 9.209 1.00 0.00 H new ATOM 0 HD11 LEU A 10 19.536 18.583 7.779 1.00 0.00 H new ATOM 0 HD12 LEU A 10 19.783 20.305 8.157 1.00 0.00 H new ATOM 0 HD13 LEU A 10 20.697 19.060 9.040 1.00 0.00 H new ATOM 0 HD21 LEU A 10 18.390 17.111 9.285 1.00 0.00 H new ATOM 0 HD22 LEU A 10 19.543 17.521 10.577 1.00 0.00 H new ATOM 0 HD23 LEU A 10 17.794 17.673 10.865 1.00 0.00 H new ATOM 122 N LEU A 11 16.895 19.571 13.347 1.00 0.00 N ATOM 123 CA LEU A 11 16.054 18.672 14.111 1.00 0.00 C ATOM 124 C LEU A 11 14.691 19.315 14.353 1.00 0.00 C ATOM 125 O LEU A 11 14.599 20.480 14.734 1.00 0.00 O ATOM 126 CB LEU A 11 16.739 18.359 15.444 1.00 0.00 C ATOM 127 CG LEU A 11 18.201 17.906 15.316 1.00 0.00 C ATOM 128 CD1 LEU A 11 18.660 17.517 16.708 1.00 0.00 C ATOM 129 CD2 LEU A 11 18.425 16.756 14.331 1.00 0.00 C ATOM 0 H LEU A 11 17.647 19.989 13.895 1.00 0.00 H new ATOM 0 HA LEU A 11 15.905 17.746 13.556 1.00 0.00 H new ATOM 0 HB2 LEU A 11 16.701 19.247 16.075 1.00 0.00 H new ATOM 0 HB3 LEU A 11 16.173 17.580 15.955 1.00 0.00 H new ATOM 0 HG LEU A 11 18.782 18.730 14.902 1.00 0.00 H new ATOM 0 HD11 LEU A 11 19.698 17.186 16.670 1.00 0.00 H new ATOM 0 HD12 LEU A 11 18.578 18.377 17.372 1.00 0.00 H new ATOM 0 HD13 LEU A 11 18.035 16.707 17.084 1.00 0.00 H new ATOM 0 HD21 LEU A 11 19.484 16.501 14.304 1.00 0.00 H new ATOM 0 HD22 LEU A 11 17.851 15.886 14.650 1.00 0.00 H new ATOM 0 HD23 LEU A 11 18.100 17.060 13.336 1.00 0.00 H new ATOM 135 N CYS A 12 13.636 18.514 14.209 1.00 0.00 N ATOM 136 CA CYS A 12 12.261 18.927 14.461 1.00 0.00 C ATOM 137 C CYS A 12 12.120 19.696 15.784 1.00 0.00 C ATOM 138 O CYS A 12 11.620 20.821 15.796 1.00 0.00 O ATOM 139 CB CYS A 12 11.401 17.650 14.459 1.00 0.00 C ATOM 140 SG CYS A 12 11.907 16.307 15.597 1.00 0.00 S ATOM 0 H CYS A 12 13.717 17.543 13.908 1.00 0.00 H new ATOM 0 HA CYS A 12 11.930 19.618 13.686 1.00 0.00 H new ATOM 0 HB2 CYS A 12 10.376 17.931 14.701 1.00 0.00 H new ATOM 0 HB3 CYS A 12 11.391 17.250 13.445 1.00 0.00 H new ATOM 145 N TYR A 13 12.621 19.100 16.868 1.00 0.00 N ATOM 146 CA TYR A 13 12.651 19.699 18.204 1.00 0.00 C ATOM 147 C TYR A 13 13.658 18.970 19.109 1.00 0.00 C ATOM 148 O TYR A 13 13.378 18.711 20.273 1.00 0.00 O ATOM 149 CB TYR A 13 11.228 19.791 18.817 1.00 0.00 C ATOM 150 CG TYR A 13 10.911 21.108 19.522 1.00 0.00 C ATOM 151 CD1 TYR A 13 11.909 21.852 20.193 1.00 0.00 C ATOM 152 CD2 TYR A 13 9.598 21.618 19.460 1.00 0.00 C ATOM 153 CE1 TYR A 13 11.614 23.125 20.723 1.00 0.00 C ATOM 154 CE2 TYR A 13 9.290 22.870 20.026 1.00 0.00 C ATOM 155 CZ TYR A 13 10.301 23.638 20.637 1.00 0.00 C ATOM 156 OH TYR A 13 9.995 24.858 21.148 1.00 0.00 O ATOM 0 H TYR A 13 13.027 18.165 16.840 1.00 0.00 H new ATOM 0 HA TYR A 13 13.003 20.727 18.115 1.00 0.00 H new ATOM 0 HB2 TYR A 13 10.497 19.636 18.024 1.00 0.00 H new ATOM 0 HB3 TYR A 13 11.103 18.976 19.530 1.00 0.00 H new ATOM 0 HD1 TYR A 13 12.903 21.443 20.300 1.00 0.00 H new ATOM 0 HD2 TYR A 13 8.823 21.044 18.975 1.00 0.00 H new ATOM 0 HE1 TYR A 13 12.392 23.707 21.194 1.00 0.00 H new ATOM 0 HE2 TYR A 13 8.277 23.242 19.992 1.00 0.00 H new ATOM 0 HH TYR A 13 9.045 25.047 20.997 1.00 0.00 H new ATOM 166 N ASP A 14 14.792 18.574 18.520 1.00 0.00 N ATOM 167 CA ASP A 14 15.829 17.740 19.136 1.00 0.00 C ATOM 168 C ASP A 14 15.300 16.464 19.805 1.00 0.00 C ATOM 169 O ASP A 14 14.226 15.964 19.452 1.00 0.00 O ATOM 170 CB ASP A 14 16.889 18.531 19.926 1.00 0.00 C ATOM 171 CG ASP A 14 16.605 18.584 21.420 1.00 0.00 C ATOM 172 OD1 ASP A 14 15.824 19.463 21.806 1.00 0.00 O ATOM 173 OD2 ASP A 14 17.185 17.760 22.180 1.00 0.00 O ATOM 0 H ASP A 14 15.021 18.837 17.562 1.00 0.00 H new ATOM 0 HA ASP A 14 16.405 17.343 18.300 1.00 0.00 H new ATOM 0 HB2 ASP A 14 17.867 18.078 19.764 1.00 0.00 H new ATOM 0 HB3 ASP A 14 16.940 19.548 19.536 1.00 0.00 H new ATOM 178 N THR A 15 16.180 15.753 20.502 1.00 0.00 N ATOM 179 CA THR A 15 15.842 14.477 21.132 1.00 0.00 C ATOM 180 C THR A 15 15.117 14.699 22.448 1.00 0.00 C ATOM 181 O THR A 15 14.051 14.120 22.659 1.00 0.00 O ATOM 182 CB THR A 15 17.090 13.604 21.410 1.00 0.00 C ATOM 183 OG1 THR A 15 18.173 13.949 20.581 1.00 0.00 O ATOM 184 CG2 THR A 15 16.781 12.131 21.155 1.00 0.00 C ATOM 0 H THR A 15 17.147 16.043 20.647 1.00 0.00 H new ATOM 0 HA THR A 15 15.198 13.954 20.425 1.00 0.00 H new ATOM 0 HB THR A 15 17.356 13.778 22.453 1.00 0.00 H new ATOM 0 HG1 THR A 15 17.939 13.772 19.646 1.00 0.00 H new ATOM 0 HG21 THR A 15 17.670 11.533 21.356 1.00 0.00 H new ATOM 0 HG22 THR A 15 15.972 11.810 21.811 1.00 0.00 H new ATOM 0 HG23 THR A 15 16.480 11.997 20.116 1.00 0.00 H new ATOM 189 N ILE A 16 15.736 15.448 23.363 1.00 0.00 N ATOM 190 CA ILE A 16 15.200 15.677 24.706 1.00 0.00 C ATOM 191 C ILE A 16 14.836 17.149 24.913 1.00 0.00 C ATOM 192 O ILE A 16 13.731 17.439 25.384 1.00 0.00 O ATOM 193 CB ILE A 16 16.199 15.170 25.779 1.00 0.00 C ATOM 194 CG1 ILE A 16 16.545 13.666 25.644 1.00 0.00 C ATOM 195 CG2 ILE A 16 15.694 15.458 27.206 1.00 0.00 C ATOM 196 CD1 ILE A 16 15.373 12.686 25.800 1.00 0.00 C ATOM 0 H ILE A 16 16.627 15.915 23.192 1.00 0.00 H new ATOM 0 HA ILE A 16 14.278 15.106 24.814 1.00 0.00 H new ATOM 0 HB ILE A 16 17.116 15.730 25.598 1.00 0.00 H new ATOM 0 HG12 ILE A 16 16.999 13.505 24.666 1.00 0.00 H new ATOM 0 HG13 ILE A 16 17.300 13.419 26.390 1.00 0.00 H new ATOM 0 HG21 ILE A 16 16.420 15.089 27.930 1.00 0.00 H new ATOM 0 HG22 ILE A 16 15.566 16.533 27.337 1.00 0.00 H new ATOM 0 HG23 ILE A 16 14.739 14.957 27.362 1.00 0.00 H new ATOM 0 HD11 ILE A 16 15.735 11.664 25.686 1.00 0.00 H new ATOM 0 HD12 ILE A 16 14.928 12.805 26.788 1.00 0.00 H new ATOM 0 HD13 ILE A 16 14.622 12.892 25.037 1.00 0.00 H new ATOM 200 N GLY A 17 15.781 18.056 24.686 1.00 0.00 N ATOM 201 CA GLY A 17 15.518 19.489 24.811 1.00 0.00 C ATOM 202 C GLY A 17 16.598 20.405 24.237 1.00 0.00 C ATOM 203 O GLY A 17 16.386 21.617 24.151 1.00 0.00 O ATOM 0 H GLY A 17 16.737 17.826 24.414 1.00 0.00 H new ATOM 0 HA2 GLY A 17 14.574 19.713 24.314 1.00 0.00 H new ATOM 0 HA3 GLY A 17 15.387 19.727 25.867 1.00 0.00 H new ATOM 207 N THR A 18 17.806 19.894 24.007 1.00 0.00 N ATOM 208 CA THR A 18 18.841 20.595 23.233 1.00 0.00 C ATOM 209 C THR A 18 19.851 19.607 22.658 1.00 0.00 C ATOM 210 O THR A 18 20.381 19.833 21.574 1.00 0.00 O ATOM 211 CB THR A 18 19.531 21.691 24.073 1.00 0.00 C ATOM 212 OG1 THR A 18 18.770 22.871 23.980 1.00 0.00 O ATOM 213 CG2 THR A 18 20.945 22.091 23.644 1.00 0.00 C ATOM 0 H THR A 18 18.100 18.980 24.351 1.00 0.00 H new ATOM 0 HA THR A 18 18.352 21.095 22.397 1.00 0.00 H new ATOM 0 HB THR A 18 19.603 21.255 25.069 1.00 0.00 H new ATOM 0 HG1 THR A 18 17.821 22.642 23.892 1.00 0.00 H new ATOM 0 HG21 THR A 18 21.321 22.867 24.310 1.00 0.00 H new ATOM 0 HG22 THR A 18 21.600 21.221 23.694 1.00 0.00 H new ATOM 0 HG23 THR A 18 20.922 22.470 22.622 1.00 0.00 H new ATOM 218 N CYS A 19 20.168 18.534 23.384 1.00 0.00 N ATOM 219 CA CYS A 19 21.197 17.567 23.009 1.00 0.00 C ATOM 220 C CYS A 19 21.120 16.366 23.948 1.00 0.00 C ATOM 221 O CYS A 19 20.745 16.534 25.110 1.00 0.00 O ATOM 222 CB CYS A 19 22.555 18.256 23.269 1.00 0.00 C ATOM 223 SG CYS A 19 24.073 17.500 22.618 1.00 0.00 S ATOM 0 H CYS A 19 19.707 18.310 24.266 1.00 0.00 H new ATOM 0 HA CYS A 19 21.073 17.248 21.974 1.00 0.00 H new ATOM 0 HB2 CYS A 19 22.493 19.266 22.865 1.00 0.00 H new ATOM 0 HB3 CYS A 19 22.673 18.351 24.348 1.00 0.00 H new ATOM 228 N VAL A 20 21.501 15.174 23.493 1.00 0.00 N ATOM 229 CA VAL A 20 21.615 14.002 24.372 1.00 0.00 C ATOM 230 C VAL A 20 22.796 13.151 23.935 1.00 0.00 C ATOM 231 O VAL A 20 23.111 13.100 22.757 1.00 0.00 O ATOM 232 CB VAL A 20 20.283 13.219 24.400 1.00 0.00 C ATOM 233 CG1 VAL A 20 20.039 12.358 23.157 1.00 0.00 C ATOM 234 CG2 VAL A 20 20.184 12.331 25.641 1.00 0.00 C ATOM 0 H VAL A 20 21.738 14.990 22.518 1.00 0.00 H new ATOM 0 HA VAL A 20 21.807 14.320 25.397 1.00 0.00 H new ATOM 0 HB VAL A 20 19.511 13.989 24.422 1.00 0.00 H new ATOM 0 HG11 VAL A 20 19.084 11.841 23.254 1.00 0.00 H new ATOM 0 HG12 VAL A 20 20.019 12.994 22.272 1.00 0.00 H new ATOM 0 HG13 VAL A 20 20.840 11.625 23.059 1.00 0.00 H new ATOM 0 HG21 VAL A 20 19.235 11.794 25.630 1.00 0.00 H new ATOM 0 HG22 VAL A 20 21.006 11.615 25.643 1.00 0.00 H new ATOM 0 HG23 VAL A 20 20.240 12.950 26.537 1.00 0.00 H new ATOM 238 N ASP A 21 23.498 12.518 24.871 1.00 0.00 N ATOM 239 CA ASP A 21 24.666 11.670 24.571 1.00 0.00 C ATOM 240 C ASP A 21 25.730 12.379 23.702 1.00 0.00 C ATOM 241 O ASP A 21 26.497 11.756 22.962 1.00 0.00 O ATOM 242 CB ASP A 21 24.218 10.323 23.955 1.00 0.00 C ATOM 243 CG ASP A 21 23.304 9.441 24.815 1.00 0.00 C ATOM 244 OD1 ASP A 21 22.849 9.859 25.904 1.00 0.00 O ATOM 245 OD2 ASP A 21 23.047 8.301 24.361 1.00 0.00 O ATOM 0 H ASP A 21 23.278 12.574 25.865 1.00 0.00 H new ATOM 0 HA ASP A 21 25.160 11.465 25.521 1.00 0.00 H new ATOM 0 HB2 ASP A 21 23.704 10.532 23.017 1.00 0.00 H new ATOM 0 HB3 ASP A 21 25.111 9.748 23.708 1.00 0.00 H new ATOM 250 N GLY A 22 25.823 13.708 23.809 1.00 0.00 N ATOM 251 CA GLY A 22 26.715 14.493 22.971 1.00 0.00 C ATOM 252 C GLY A 22 26.350 14.454 21.486 1.00 0.00 C ATOM 253 O GLY A 22 27.138 14.955 20.688 1.00 0.00 O ATOM 0 H GLY A 22 25.284 14.260 24.476 1.00 0.00 H new ATOM 0 HA2 GLY A 22 26.704 15.528 23.312 1.00 0.00 H new ATOM 0 HA3 GLY A 22 27.734 14.127 23.096 1.00 0.00 H new ATOM 257 N LYS A 23 25.143 14.014 21.128 1.00 0.00 N ATOM 258 CA LYS A 23 24.683 13.804 19.755 1.00 0.00 C ATOM 259 C LYS A 23 23.296 14.433 19.572 1.00 0.00 C ATOM 260 O LYS A 23 22.372 14.224 20.349 1.00 0.00 O ATOM 261 CB LYS A 23 24.711 12.280 19.497 1.00 0.00 C ATOM 262 CG LYS A 23 24.971 11.856 18.033 1.00 0.00 C ATOM 263 CD LYS A 23 25.107 10.322 17.950 1.00 0.00 C ATOM 264 CE LYS A 23 25.342 9.743 16.540 1.00 0.00 C ATOM 265 NZ LYS A 23 26.734 9.905 16.045 1.00 0.00 N ATOM 0 H LYS A 23 24.428 13.784 21.818 1.00 0.00 H new ATOM 0 HA LYS A 23 25.326 14.290 19.021 1.00 0.00 H new ATOM 0 HB2 LYS A 23 25.482 11.837 20.127 1.00 0.00 H new ATOM 0 HB3 LYS A 23 23.758 11.858 19.815 1.00 0.00 H new ATOM 0 HG2 LYS A 23 24.153 12.193 17.396 1.00 0.00 H new ATOM 0 HG3 LYS A 23 25.879 12.331 17.663 1.00 0.00 H new ATOM 0 HD2 LYS A 23 25.934 10.015 18.591 1.00 0.00 H new ATOM 0 HD3 LYS A 23 24.202 9.873 18.360 1.00 0.00 H new ATOM 0 HE2 LYS A 23 25.091 8.682 16.547 1.00 0.00 H new ATOM 0 HE3 LYS A 23 24.660 10.227 15.841 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 26.814 9.493 15.094 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 26.973 10.916 16.005 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 27.390 9.420 16.689 1.00 0.00 H new ATOM 279 N CYS A 24 23.149 15.249 18.535 1.00 0.00 N ATOM 280 CA CYS A 24 21.886 15.922 18.253 1.00 0.00 C ATOM 281 C CYS A 24 21.067 15.115 17.242 1.00 0.00 C ATOM 282 O CYS A 24 21.498 14.925 16.100 1.00 0.00 O ATOM 283 CB CYS A 24 22.183 17.346 17.775 1.00 0.00 C ATOM 284 SG CYS A 24 21.349 18.574 18.797 1.00 0.00 S ATOM 0 H CYS A 24 23.894 15.462 17.871 1.00 0.00 H new ATOM 0 HA CYS A 24 21.278 15.990 19.155 1.00 0.00 H new ATOM 0 HB2 CYS A 24 23.258 17.522 17.798 1.00 0.00 H new ATOM 0 HB3 CYS A 24 21.864 17.457 16.739 1.00 0.00 H new ATOM 289 N LYS A 25 19.872 14.666 17.646 1.00 0.00 N ATOM 290 CA LYS A 25 18.982 13.846 16.806 1.00 0.00 C ATOM 291 C LYS A 25 17.511 14.144 17.102 1.00 0.00 C ATOM 292 O LYS A 25 17.122 14.202 18.252 1.00 0.00 O ATOM 293 CB LYS A 25 19.299 12.364 17.105 1.00 0.00 C ATOM 294 CG LYS A 25 18.783 11.388 16.036 1.00 0.00 C ATOM 295 CD LYS A 25 18.994 9.933 16.489 1.00 0.00 C ATOM 296 CE LYS A 25 18.837 8.949 15.323 1.00 0.00 C ATOM 297 NZ LYS A 25 18.912 7.545 15.792 1.00 0.00 N ATOM 0 H LYS A 25 19.490 14.862 18.571 1.00 0.00 H new ATOM 0 HA LYS A 25 19.149 14.075 15.753 1.00 0.00 H new ATOM 0 HB2 LYS A 25 20.378 12.246 17.200 1.00 0.00 H new ATOM 0 HB3 LYS A 25 18.863 12.097 18.068 1.00 0.00 H new ATOM 0 HG2 LYS A 25 17.724 11.568 15.852 1.00 0.00 H new ATOM 0 HG3 LYS A 25 19.304 11.561 15.095 1.00 0.00 H new ATOM 0 HD2 LYS A 25 19.988 9.827 16.923 1.00 0.00 H new ATOM 0 HD3 LYS A 25 18.276 9.688 17.272 1.00 0.00 H new ATOM 0 HE2 LYS A 25 17.881 9.119 14.827 1.00 0.00 H new ATOM 0 HE3 LYS A 25 19.617 9.130 14.583 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 18.803 6.902 14.982 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 19.834 7.379 16.244 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 18.152 7.368 16.480 1.00 0.00 H new ATOM 311 N CYS A 26 16.689 14.344 16.081 1.00 0.00 N ATOM 312 CA CYS A 26 15.250 14.595 16.229 1.00 0.00 C ATOM 313 C CYS A 26 14.527 13.302 16.616 1.00 0.00 C ATOM 314 O CYS A 26 14.735 12.286 15.936 1.00 0.00 O ATOM 315 CB CYS A 26 14.731 15.121 14.871 1.00 0.00 C ATOM 316 SG CYS A 26 12.961 14.961 14.476 1.00 0.00 S ATOM 0 H CYS A 26 17.001 14.338 15.110 1.00 0.00 H new ATOM 0 HA CYS A 26 15.064 15.326 17.016 1.00 0.00 H new ATOM 0 HB2 CYS A 26 14.987 16.179 14.809 1.00 0.00 H new ATOM 0 HB3 CYS A 26 15.290 14.611 14.086 1.00 0.00 H new ATOM 321 N MET A 27 13.641 13.371 17.616 1.00 0.00 N ATOM 322 CA MET A 27 12.794 12.244 18.040 1.00 0.00 C ATOM 323 C MET A 27 12.080 11.576 16.864 1.00 0.00 C ATOM 324 O MET A 27 11.528 12.292 16.003 1.00 0.00 O ATOM 325 CB MET A 27 11.857 12.679 19.178 1.00 0.00 C ATOM 326 CG MET A 27 10.965 13.880 18.846 1.00 0.00 C ATOM 327 SD MET A 27 9.944 14.419 20.245 1.00 0.00 S ATOM 328 CE MET A 27 9.263 15.938 19.538 1.00 0.00 C ATOM 0 H MET A 27 13.488 14.219 18.161 1.00 0.00 H new ATOM 0 HA MET A 27 13.435 11.461 18.445 1.00 0.00 H new ATOM 0 HB2 MET A 27 11.222 11.836 19.451 1.00 0.00 H new ATOM 0 HB3 MET A 27 12.459 12.921 20.054 1.00 0.00 H new ATOM 0 HG2 MET A 27 11.591 14.711 18.520 1.00 0.00 H new ATOM 0 HG3 MET A 27 10.316 13.622 18.009 1.00 0.00 H new ATOM 0 HE1 MET A 27 8.603 16.413 20.264 1.00 0.00 H new ATOM 0 HE2 MET A 27 10.076 16.619 19.287 1.00 0.00 H new ATOM 0 HE3 MET A 27 8.699 15.699 18.637 1.00 0.00 H new TER 338 MET A 27