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+ -157:sc= 1.09 (180deg=-0.083) USER MOD Single : A 4 THR OG1 : rot 61:sc= 1.13 USER MOD Single : A 5 HIS : no HD1:sc= 0.0384 K(o=0.038,f=-3.8!) USER MOD Single : A 9 THR OG1 : rot 80:sc= 1.3 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot -160:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= -0.0682 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ -141:sc= 1.29 (180deg=-0.0506) USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 28.970 17.497 21.261 1.00 0.00 N ATOM 2 CA ALA A 1 28.910 18.116 19.927 1.00 0.00 C ATOM 3 C ALA A 1 27.829 19.192 19.822 1.00 0.00 C ATOM 4 O ALA A 1 27.755 19.865 18.799 1.00 0.00 O ATOM 5 CB ALA A 1 28.768 17.072 18.808 1.00 0.00 C ATOM 0 H1 ALA A 1 29.914 17.087 21.411 1.00 0.00 H new ATOM 0 H2 ALA A 1 28.787 18.219 21.987 1.00 0.00 H new ATOM 0 H3 ALA A 1 28.252 16.748 21.329 1.00 0.00 H new ATOM 0 HA ALA A 1 29.868 18.616 19.789 1.00 0.00 H new ATOM 0 HB1 ALA A 1 28.728 17.577 17.843 1.00 0.00 H new ATOM 0 HB2 ALA A 1 29.624 16.397 18.829 1.00 0.00 H new ATOM 0 HB3 ALA A 1 27.852 16.501 18.957 1.00 0.00 H new ATOM 13 N CYS A 2 26.969 19.356 20.836 1.00 0.00 N ATOM 14 CA CYS A 2 25.915 20.366 20.823 1.00 0.00 C ATOM 15 C CYS A 2 26.158 21.390 21.934 1.00 0.00 C ATOM 16 O CYS A 2 26.093 21.052 23.117 1.00 0.00 O ATOM 17 CB CYS A 2 24.515 19.728 20.918 1.00 0.00 C ATOM 18 SG CYS A 2 24.334 17.917 20.868 1.00 0.00 S ATOM 0 H CYS A 2 26.988 18.791 21.685 1.00 0.00 H new ATOM 0 HA CYS A 2 25.948 20.890 19.868 1.00 0.00 H new ATOM 0 HB2 CYS A 2 24.064 20.073 21.848 1.00 0.00 H new ATOM 0 HB3 CYS A 2 23.917 20.136 20.103 1.00 0.00 H new ATOM 23 N VAL A 3 26.440 22.635 21.546 1.00 0.00 N ATOM 24 CA VAL A 3 26.686 23.735 22.492 1.00 0.00 C ATOM 25 C VAL A 3 25.373 24.347 22.988 1.00 0.00 C ATOM 26 O VAL A 3 25.320 24.818 24.127 1.00 0.00 O ATOM 27 CB VAL A 3 27.593 24.814 21.855 1.00 0.00 C ATOM 28 CG1 VAL A 3 27.954 25.940 22.834 1.00 0.00 C ATOM 29 CG2 VAL A 3 28.915 24.205 21.360 1.00 0.00 C ATOM 0 H VAL A 3 26.505 22.914 20.567 1.00 0.00 H new ATOM 0 HA VAL A 3 27.205 23.321 23.357 1.00 0.00 H new ATOM 0 HB VAL A 3 27.014 25.224 21.027 1.00 0.00 H new ATOM 0 HG11 VAL A 3 28.592 26.668 22.332 1.00 0.00 H new ATOM 0 HG12 VAL A 3 27.043 26.431 23.176 1.00 0.00 H new ATOM 0 HG13 VAL A 3 28.484 25.522 23.690 1.00 0.00 H new ATOM 0 HG21 VAL A 3 29.532 24.987 20.917 1.00 0.00 H new ATOM 0 HG22 VAL A 3 29.445 23.756 22.200 1.00 0.00 H new ATOM 0 HG23 VAL A 3 28.706 23.440 20.612 1.00 0.00 H new ATOM 33 N THR A 4 24.324 24.293 22.161 1.00 0.00 N ATOM 34 CA THR A 4 23.023 24.923 22.420 1.00 0.00 C ATOM 35 C THR A 4 21.951 24.346 21.498 1.00 0.00 C ATOM 36 O THR A 4 22.232 23.479 20.673 1.00 0.00 O ATOM 37 CB THR A 4 23.078 26.461 22.190 1.00 0.00 C ATOM 38 OG1 THR A 4 24.377 26.959 21.956 1.00 0.00 O ATOM 39 CG2 THR A 4 22.494 27.213 23.385 1.00 0.00 C ATOM 0 H THR A 4 24.356 23.798 21.270 1.00 0.00 H new ATOM 0 HA THR A 4 22.777 24.719 23.462 1.00 0.00 H new ATOM 0 HB THR A 4 22.486 26.630 21.291 1.00 0.00 H new ATOM 0 HG1 THR A 4 24.744 26.548 21.145 1.00 0.00 H new ATOM 0 HG21 THR A 4 22.544 28.286 23.200 1.00 0.00 H new ATOM 0 HG22 THR A 4 21.455 26.918 23.528 1.00 0.00 H new ATOM 0 HG23 THR A 4 23.066 26.973 24.281 1.00 0.00 H new ATOM 44 N HIS A 5 20.725 24.865 21.594 1.00 0.00 N ATOM 45 CA HIS A 5 19.621 24.471 20.717 1.00 0.00 C ATOM 46 C HIS A 5 19.841 24.883 19.258 1.00 0.00 C ATOM 47 O HIS A 5 19.566 24.091 18.360 1.00 0.00 O ATOM 48 CB HIS A 5 18.289 24.988 21.285 1.00 0.00 C ATOM 49 CG HIS A 5 18.238 26.438 21.717 1.00 0.00 C ATOM 50 ND1 HIS A 5 19.167 27.445 21.420 1.00 0.00 N ATOM 51 CD2 HIS A 5 17.249 26.969 22.487 1.00 0.00 C ATOM 52 CE1 HIS A 5 18.691 28.563 21.990 1.00 0.00 C ATOM 53 NE2 HIS A 5 17.549 28.302 22.646 1.00 0.00 N ATOM 0 H HIS A 5 20.470 25.572 22.284 1.00 0.00 H new ATOM 0 HA HIS A 5 19.582 23.382 20.697 1.00 0.00 H new ATOM 0 HB2 HIS A 5 17.517 24.833 20.531 1.00 0.00 H new ATOM 0 HB3 HIS A 5 18.025 24.370 22.143 1.00 0.00 H new ATOM 0 HD2 HIS A 5 16.396 26.446 22.893 1.00 0.00 H new ATOM 0 HE1 HIS A 5 19.160 29.534 21.930 1.00 0.00 H new ATOM 0 HE2 HIS A 5 16.997 28.978 23.173 1.00 0.00 H new ATOM 61 N GLU A 6 20.363 26.087 19.013 1.00 0.00 N ATOM 62 CA GLU A 6 20.698 26.574 17.667 1.00 0.00 C ATOM 63 C GLU A 6 21.671 25.630 16.958 1.00 0.00 C ATOM 64 O GLU A 6 21.570 25.408 15.750 1.00 0.00 O ATOM 65 CB GLU A 6 21.309 27.983 17.789 1.00 0.00 C ATOM 66 CG GLU A 6 21.711 28.600 16.433 1.00 0.00 C ATOM 67 CD GLU A 6 22.356 29.979 16.587 1.00 0.00 C ATOM 68 OE1 GLU A 6 23.307 30.095 17.399 1.00 0.00 O ATOM 69 OE2 GLU A 6 21.910 30.920 15.894 1.00 0.00 O ATOM 0 H GLU A 6 20.568 26.761 19.750 1.00 0.00 H new ATOM 0 HA GLU A 6 19.789 26.612 17.067 1.00 0.00 H new ATOM 0 HB2 GLU A 6 20.591 28.640 18.280 1.00 0.00 H new ATOM 0 HB3 GLU A 6 22.188 27.935 18.432 1.00 0.00 H new ATOM 0 HG2 GLU A 6 22.406 27.932 15.925 1.00 0.00 H new ATOM 0 HG3 GLU A 6 20.828 28.684 15.799 1.00 0.00 H new ATOM 76 N ASP A 7 22.585 25.020 17.715 1.00 0.00 N ATOM 77 CA ASP A 7 23.567 24.081 17.174 1.00 0.00 C ATOM 78 C ASP A 7 22.907 22.803 16.622 1.00 0.00 C ATOM 79 O ASP A 7 23.552 21.999 15.948 1.00 0.00 O ATOM 80 CB ASP A 7 24.667 23.842 18.221 1.00 0.00 C ATOM 81 CG ASP A 7 25.311 25.179 18.610 1.00 0.00 C ATOM 82 OD1 ASP A 7 26.185 25.683 17.878 1.00 0.00 O ATOM 83 OD2 ASP A 7 24.911 25.815 19.614 1.00 0.00 O ATOM 0 H ASP A 7 22.664 25.164 18.722 1.00 0.00 H new ATOM 0 HA ASP A 7 24.052 24.514 16.299 1.00 0.00 H new ATOM 0 HB2 ASP A 7 24.244 23.361 19.103 1.00 0.00 H new ATOM 0 HB3 ASP A 7 25.423 23.166 17.821 1.00 0.00 H new ATOM 88 N CYS A 8 21.610 22.638 16.879 1.00 0.00 N ATOM 89 CA CYS A 8 20.781 21.548 16.413 1.00 0.00 C ATOM 90 C CYS A 8 19.596 22.072 15.599 1.00 0.00 C ATOM 91 O CYS A 8 18.567 21.411 15.566 1.00 0.00 O ATOM 92 CB CYS A 8 20.313 20.757 17.643 1.00 0.00 C ATOM 93 SG CYS A 8 21.629 20.087 18.678 1.00 0.00 S ATOM 0 H CYS A 8 21.089 23.303 17.450 1.00 0.00 H new ATOM 0 HA CYS A 8 21.349 20.896 15.749 1.00 0.00 H new ATOM 0 HB2 CYS A 8 19.687 21.407 18.255 1.00 0.00 H new ATOM 0 HB3 CYS A 8 19.684 19.933 17.306 1.00 0.00 H new ATOM 98 N THR A 9 19.725 23.230 14.939 1.00 0.00 N ATOM 99 CA THR A 9 18.629 23.837 14.159 1.00 0.00 C ATOM 100 C THR A 9 18.010 22.862 13.153 1.00 0.00 C ATOM 101 O THR A 9 16.812 22.924 12.884 1.00 0.00 O ATOM 102 CB THR A 9 19.098 25.126 13.454 1.00 0.00 C ATOM 103 OG1 THR A 9 19.389 26.101 14.422 1.00 0.00 O ATOM 104 CG2 THR A 9 18.054 25.772 12.540 1.00 0.00 C ATOM 0 H THR A 9 20.588 23.774 14.928 1.00 0.00 H new ATOM 0 HA THR A 9 17.846 24.095 14.872 1.00 0.00 H new ATOM 0 HB THR A 9 19.953 24.818 12.851 1.00 0.00 H new ATOM 0 HG1 THR A 9 20.275 25.929 14.804 1.00 0.00 H new ATOM 0 HG21 THR A 9 18.473 26.671 12.088 1.00 0.00 H new ATOM 0 HG22 THR A 9 17.772 25.069 11.756 1.00 0.00 H new ATOM 0 HG23 THR A 9 17.173 26.036 13.124 1.00 0.00 H new ATOM 109 N LEU A 10 18.819 21.965 12.580 1.00 0.00 N ATOM 110 CA LEU A 10 18.337 20.930 11.669 1.00 0.00 C ATOM 111 C LEU A 10 17.484 19.877 12.389 1.00 0.00 C ATOM 112 O LEU A 10 16.566 19.315 11.786 1.00 0.00 O ATOM 113 CB LEU A 10 19.563 20.323 10.954 1.00 0.00 C ATOM 114 CG LEU A 10 19.238 19.293 9.847 1.00 0.00 C ATOM 115 CD1 LEU A 10 20.331 19.324 8.781 1.00 0.00 C ATOM 116 CD2 LEU A 10 19.183 17.850 10.359 1.00 0.00 C ATOM 0 H LEU A 10 19.827 21.939 12.737 1.00 0.00 H new ATOM 0 HA LEU A 10 17.668 21.367 10.928 1.00 0.00 H new ATOM 0 HB2 LEU A 10 20.145 21.133 10.514 1.00 0.00 H new ATOM 0 HB3 LEU A 10 20.197 19.843 11.699 1.00 0.00 H new ATOM 0 HG LEU A 10 18.259 19.574 9.460 1.00 0.00 H new ATOM 0 HD11 LEU A 10 20.100 18.597 8.002 1.00 0.00 H new ATOM 0 HD12 LEU A 10 20.384 20.321 8.343 1.00 0.00 H new ATOM 0 HD13 LEU A 10 21.290 19.076 9.236 1.00 0.00 H new ATOM 0 HD21 LEU A 10 18.951 17.179 9.532 1.00 0.00 H new ATOM 0 HD22 LEU A 10 20.148 17.579 10.786 1.00 0.00 H new ATOM 0 HD23 LEU A 10 18.411 17.764 11.123 1.00 0.00 H new ATOM 122 N LEU A 11 17.809 19.573 13.648 1.00 0.00 N ATOM 123 CA LEU A 11 17.098 18.571 14.420 1.00 0.00 C ATOM 124 C LEU A 11 15.753 19.118 14.906 1.00 0.00 C ATOM 125 O LEU A 11 15.651 20.199 15.484 1.00 0.00 O ATOM 126 CB LEU A 11 17.952 18.012 15.576 1.00 0.00 C ATOM 127 CG LEU A 11 19.218 17.203 15.208 1.00 0.00 C ATOM 128 CD1 LEU A 11 18.983 16.175 14.100 1.00 0.00 C ATOM 129 CD2 LEU A 11 20.417 18.054 14.791 1.00 0.00 C ATOM 0 H LEU A 11 18.574 20.019 14.154 1.00 0.00 H new ATOM 0 HA LEU A 11 16.894 17.727 13.761 1.00 0.00 H new ATOM 0 HB2 LEU A 11 18.259 18.850 16.202 1.00 0.00 H new ATOM 0 HB3 LEU A 11 17.313 17.375 16.188 1.00 0.00 H new ATOM 0 HG LEU A 11 19.450 16.699 16.146 1.00 0.00 H new ATOM 0 HD11 LEU A 11 19.912 15.644 13.893 1.00 0.00 H new ATOM 0 HD12 LEU A 11 18.222 15.463 14.420 1.00 0.00 H new ATOM 0 HD13 LEU A 11 18.647 16.684 13.197 1.00 0.00 H new ATOM 0 HD21 LEU A 11 21.259 17.404 14.551 1.00 0.00 H new ATOM 0 HD22 LEU A 11 20.155 18.647 13.915 1.00 0.00 H new ATOM 0 HD23 LEU A 11 20.694 18.719 15.609 1.00 0.00 H new ATOM 135 N CYS A 12 14.731 18.274 14.783 1.00 0.00 N ATOM 136 CA CYS A 12 13.353 18.638 15.085 1.00 0.00 C ATOM 137 C CYS A 12 13.185 19.068 16.545 1.00 0.00 C ATOM 138 O CYS A 12 12.778 20.197 16.808 1.00 0.00 O ATOM 139 CB CYS A 12 12.421 17.476 14.701 1.00 0.00 C ATOM 140 SG CYS A 12 13.011 16.364 13.386 1.00 0.00 S ATOM 0 H CYS A 12 14.840 17.310 14.468 1.00 0.00 H new ATOM 0 HA CYS A 12 13.077 19.508 14.489 1.00 0.00 H new ATOM 0 HB2 CYS A 12 12.233 16.880 15.594 1.00 0.00 H new ATOM 0 HB3 CYS A 12 11.464 17.895 14.390 1.00 0.00 H new ATOM 145 N TYR A 13 13.566 18.196 17.479 1.00 0.00 N ATOM 146 CA TYR A 13 13.476 18.467 18.914 1.00 0.00 C ATOM 147 C TYR A 13 14.482 17.620 19.692 1.00 0.00 C ATOM 148 O TYR A 13 14.173 17.252 20.820 1.00 0.00 O ATOM 149 CB TYR A 13 12.005 18.272 19.382 1.00 0.00 C ATOM 150 CG TYR A 13 11.126 19.506 19.260 1.00 0.00 C ATOM 151 CD1 TYR A 13 11.399 20.629 20.069 1.00 0.00 C ATOM 152 CD2 TYR A 13 10.029 19.533 18.376 1.00 0.00 C ATOM 153 CE1 TYR A 13 10.585 21.775 19.994 1.00 0.00 C ATOM 154 CE2 TYR A 13 9.216 20.682 18.293 1.00 0.00 C ATOM 155 CZ TYR A 13 9.491 21.802 19.105 1.00 0.00 C ATOM 156 OH TYR A 13 8.705 22.911 19.028 1.00 0.00 O ATOM 0 H TYR A 13 13.948 17.276 17.260 1.00 0.00 H new ATOM 0 HA TYR A 13 13.746 19.503 19.119 1.00 0.00 H new ATOM 0 HB2 TYR A 13 11.558 17.466 18.800 1.00 0.00 H new ATOM 0 HB3 TYR A 13 12.010 17.949 20.423 1.00 0.00 H new ATOM 0 HD1 TYR A 13 12.237 20.609 20.750 1.00 0.00 H new ATOM 0 HD2 TYR A 13 9.811 18.672 17.761 1.00 0.00 H new ATOM 0 HE1 TYR A 13 10.798 22.632 20.616 1.00 0.00 H new ATOM 0 HE2 TYR A 13 8.382 20.705 17.607 1.00 0.00 H new ATOM 0 HH TYR A 13 7.997 22.765 18.367 1.00 0.00 H new ATOM 166 N ASP A 14 15.609 17.257 19.059 1.00 0.00 N ATOM 167 CA ASP A 14 16.660 16.401 19.625 1.00 0.00 C ATOM 168 C ASP A 14 16.111 15.196 20.418 1.00 0.00 C ATOM 169 O ASP A 14 14.973 14.758 20.218 1.00 0.00 O ATOM 170 CB ASP A 14 17.699 17.234 20.406 1.00 0.00 C ATOM 171 CG ASP A 14 17.315 17.427 21.873 1.00 0.00 C ATOM 172 OD1 ASP A 14 16.371 18.186 22.141 1.00 0.00 O ATOM 173 OD2 ASP A 14 17.892 16.729 22.743 1.00 0.00 O ATOM 0 H ASP A 14 15.819 17.562 18.109 1.00 0.00 H new ATOM 0 HA ASP A 14 17.187 15.949 18.785 1.00 0.00 H new ATOM 0 HB2 ASP A 14 18.670 16.742 20.350 1.00 0.00 H new ATOM 0 HB3 ASP A 14 17.808 18.209 19.932 1.00 0.00 H new ATOM 178 N THR A 15 16.934 14.581 21.267 1.00 0.00 N ATOM 179 CA THR A 15 16.468 13.471 22.095 1.00 0.00 C ATOM 180 C THR A 15 15.665 13.985 23.285 1.00 0.00 C ATOM 181 O THR A 15 14.442 13.844 23.292 1.00 0.00 O ATOM 182 CB THR A 15 17.614 12.538 22.485 1.00 0.00 C ATOM 183 OG1 THR A 15 18.201 12.082 21.286 1.00 0.00 O ATOM 184 CG2 THR A 15 17.129 11.309 23.256 1.00 0.00 C ATOM 0 H THR A 15 17.915 14.829 21.398 1.00 0.00 H new ATOM 0 HA THR A 15 15.786 12.859 21.505 1.00 0.00 H new ATOM 0 HB THR A 15 18.306 13.087 23.124 1.00 0.00 H new ATOM 0 HG1 THR A 15 18.710 11.263 21.462 1.00 0.00 H new ATOM 0 HG21 THR A 15 17.981 10.679 23.509 1.00 0.00 H new ATOM 0 HG22 THR A 15 16.629 11.627 24.171 1.00 0.00 H new ATOM 0 HG23 THR A 15 16.431 10.744 22.638 1.00 0.00 H new ATOM 189 N ILE A 16 16.287 14.674 24.241 1.00 0.00 N ATOM 190 CA ILE A 16 15.590 15.164 25.439 1.00 0.00 C ATOM 191 C ILE A 16 15.050 16.565 25.149 1.00 0.00 C ATOM 192 O ILE A 16 13.873 16.696 24.803 1.00 0.00 O ATOM 193 CB ILE A 16 16.510 15.091 26.689 1.00 0.00 C ATOM 194 CG1 ILE A 16 17.041 13.650 26.902 1.00 0.00 C ATOM 195 CG2 ILE A 16 15.739 15.571 27.935 1.00 0.00 C ATOM 196 CD1 ILE A 16 18.009 13.492 28.082 1.00 0.00 C ATOM 0 H ILE A 16 17.279 14.909 24.212 1.00 0.00 H new ATOM 0 HA ILE A 16 14.740 14.525 25.678 1.00 0.00 H new ATOM 0 HB ILE A 16 17.367 15.744 26.528 1.00 0.00 H new ATOM 0 HG12 ILE A 16 16.192 12.983 27.054 1.00 0.00 H new ATOM 0 HG13 ILE A 16 17.543 13.324 25.991 1.00 0.00 H new ATOM 0 HG21 ILE A 16 16.389 15.518 28.808 1.00 0.00 H new ATOM 0 HG22 ILE A 16 15.414 16.601 27.787 1.00 0.00 H new ATOM 0 HG23 ILE A 16 14.868 14.934 28.092 1.00 0.00 H new ATOM 0 HD11 ILE A 16 18.328 12.452 28.154 1.00 0.00 H new ATOM 0 HD12 ILE A 16 18.880 14.129 27.926 1.00 0.00 H new ATOM 0 HD13 ILE A 16 17.508 13.783 29.005 1.00 0.00 H new ATOM 200 N GLY A 17 15.919 17.571 25.170 1.00 0.00 N ATOM 201 CA GLY A 17 15.550 18.961 24.913 1.00 0.00 C ATOM 202 C GLY A 17 16.734 19.867 24.595 1.00 0.00 C ATOM 203 O GLY A 17 16.579 21.085 24.698 1.00 0.00 O ATOM 0 H GLY A 17 16.911 17.443 25.368 1.00 0.00 H new ATOM 0 HA2 GLY A 17 14.848 18.992 24.080 1.00 0.00 H new ATOM 0 HA3 GLY A 17 15.028 19.355 25.785 1.00 0.00 H new ATOM 207 N THR A 18 17.882 19.289 24.233 1.00 0.00 N ATOM 208 CA THR A 18 19.119 20.006 23.903 1.00 0.00 C ATOM 209 C THR A 18 20.102 19.111 23.153 1.00 0.00 C ATOM 210 O THR A 18 20.529 19.453 22.056 1.00 0.00 O ATOM 211 CB THR A 18 19.876 20.500 25.165 1.00 0.00 C ATOM 212 OG1 THR A 18 19.984 19.489 26.148 1.00 0.00 O ATOM 213 CG2 THR A 18 19.282 21.714 25.876 1.00 0.00 C ATOM 0 H THR A 18 17.981 18.277 24.159 1.00 0.00 H new ATOM 0 HA THR A 18 18.797 20.850 23.293 1.00 0.00 H new ATOM 0 HB THR A 18 20.840 20.787 24.746 1.00 0.00 H new ATOM 0 HG1 THR A 18 20.468 19.839 26.925 1.00 0.00 H new ATOM 0 HG21 THR A 18 19.896 21.965 26.741 1.00 0.00 H new ATOM 0 HG22 THR A 18 19.257 22.561 25.190 1.00 0.00 H new ATOM 0 HG23 THR A 18 18.269 21.483 26.205 1.00 0.00 H new ATOM 218 N CYS A 19 20.518 18.009 23.775 1.00 0.00 N ATOM 219 CA CYS A 19 21.602 17.143 23.326 1.00 0.00 C ATOM 220 C CYS A 19 21.629 15.883 24.198 1.00 0.00 C ATOM 221 O CYS A 19 21.196 15.923 25.351 1.00 0.00 O ATOM 222 CB CYS A 19 22.914 17.925 23.558 1.00 0.00 C ATOM 223 SG CYS A 19 24.455 17.314 22.811 1.00 0.00 S ATOM 0 H CYS A 19 20.090 17.683 24.642 1.00 0.00 H new ATOM 0 HA CYS A 19 21.476 16.860 22.281 1.00 0.00 H new ATOM 0 HB2 CYS A 19 22.757 18.943 23.200 1.00 0.00 H new ATOM 0 HB3 CYS A 19 23.073 17.987 24.635 1.00 0.00 H new ATOM 228 N VAL A 20 22.142 14.767 23.682 1.00 0.00 N ATOM 229 CA VAL A 20 22.352 13.551 24.485 1.00 0.00 C ATOM 230 C VAL A 20 23.621 12.862 24.031 1.00 0.00 C ATOM 231 O VAL A 20 23.939 12.915 22.858 1.00 0.00 O ATOM 232 CB VAL A 20 21.134 12.605 24.397 1.00 0.00 C ATOM 233 CG1 VAL A 20 21.039 11.846 23.066 1.00 0.00 C ATOM 234 CG2 VAL A 20 21.127 11.588 25.543 1.00 0.00 C ATOM 0 H VAL A 20 22.423 14.674 22.706 1.00 0.00 H new ATOM 0 HA VAL A 20 22.460 13.832 25.533 1.00 0.00 H new ATOM 0 HB VAL A 20 20.266 13.261 24.472 1.00 0.00 H new ATOM 0 HG11 VAL A 20 20.160 11.202 23.077 1.00 0.00 H new ATOM 0 HG12 VAL A 20 20.956 12.559 22.246 1.00 0.00 H new ATOM 0 HG13 VAL A 20 21.933 11.238 22.929 1.00 0.00 H new ATOM 0 HG21 VAL A 20 20.256 10.939 25.449 1.00 0.00 H new ATOM 0 HG22 VAL A 20 22.034 10.986 25.500 1.00 0.00 H new ATOM 0 HG23 VAL A 20 21.086 12.115 26.496 1.00 0.00 H new ATOM 238 N ASP A 21 24.380 12.250 24.935 1.00 0.00 N ATOM 239 CA ASP A 21 25.645 11.566 24.605 1.00 0.00 C ATOM 240 C ASP A 21 26.617 12.443 23.793 1.00 0.00 C ATOM 241 O ASP A 21 27.480 11.955 23.067 1.00 0.00 O ATOM 242 CB ASP A 21 25.363 10.215 23.911 1.00 0.00 C ATOM 243 CG ASP A 21 24.618 9.200 24.772 1.00 0.00 C ATOM 244 OD1 ASP A 21 24.358 9.479 25.966 1.00 0.00 O ATOM 245 OD2 ASP A 21 24.322 8.108 24.241 1.00 0.00 O ATOM 0 H ASP A 21 24.141 12.209 25.926 1.00 0.00 H new ATOM 0 HA ASP A 21 26.157 11.368 25.547 1.00 0.00 H new ATOM 0 HB2 ASP A 21 24.782 10.400 23.007 1.00 0.00 H new ATOM 0 HB3 ASP A 21 26.311 9.778 23.597 1.00 0.00 H new ATOM 250 N GLY A 22 26.483 13.767 23.907 1.00 0.00 N ATOM 251 CA GLY A 22 27.275 14.699 23.120 1.00 0.00 C ATOM 252 C GLY A 22 26.922 14.688 21.633 1.00 0.00 C ATOM 253 O GLY A 22 27.713 15.187 20.842 1.00 0.00 O ATOM 0 H GLY A 22 25.825 14.215 24.545 1.00 0.00 H new ATOM 0 HA2 GLY A 22 27.134 15.706 23.512 1.00 0.00 H new ATOM 0 HA3 GLY A 22 28.331 14.456 23.237 1.00 0.00 H new ATOM 257 N LYS A 23 25.736 14.221 21.249 1.00 0.00 N ATOM 258 CA LYS A 23 25.254 14.104 19.869 1.00 0.00 C ATOM 259 C LYS A 23 23.767 14.454 19.785 1.00 0.00 C ATOM 260 O LYS A 23 22.926 13.963 20.529 1.00 0.00 O ATOM 261 CB LYS A 23 25.510 12.673 19.327 1.00 0.00 C ATOM 262 CG LYS A 23 25.129 11.543 20.307 1.00 0.00 C ATOM 263 CD LYS A 23 25.176 10.119 19.740 1.00 0.00 C ATOM 264 CE LYS A 23 23.823 9.745 19.125 1.00 0.00 C ATOM 265 NZ LYS A 23 23.750 8.301 18.811 1.00 0.00 N ATOM 0 H LYS A 23 25.046 13.896 21.926 1.00 0.00 H new ATOM 0 HA LYS A 23 25.805 14.812 19.250 1.00 0.00 H new ATOM 0 HB2 LYS A 23 24.947 12.541 18.403 1.00 0.00 H new ATOM 0 HB3 LYS A 23 26.566 12.577 19.073 1.00 0.00 H new ATOM 0 HG2 LYS A 23 25.798 11.593 21.166 1.00 0.00 H new ATOM 0 HG3 LYS A 23 24.121 11.733 20.676 1.00 0.00 H new ATOM 0 HD2 LYS A 23 25.959 10.047 18.985 1.00 0.00 H new ATOM 0 HD3 LYS A 23 25.431 9.414 20.531 1.00 0.00 H new ATOM 0 HE2 LYS A 23 23.023 10.009 19.816 1.00 0.00 H new ATOM 0 HE3 LYS A 23 23.663 10.325 18.216 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 22.822 8.082 18.396 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 24.499 8.055 18.132 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 23.878 7.749 19.683 1.00 0.00 H new ATOM 279 N CYS A 24 23.415 15.338 18.863 1.00 0.00 N ATOM 280 CA CYS A 24 22.020 15.712 18.652 1.00 0.00 C ATOM 281 C CYS A 24 21.347 14.728 17.693 1.00 0.00 C ATOM 282 O CYS A 24 21.926 14.389 16.658 1.00 0.00 O ATOM 283 CB CYS A 24 21.977 17.149 18.119 1.00 0.00 C ATOM 284 SG CYS A 24 20.971 18.228 19.155 1.00 0.00 S ATOM 0 H CYS A 24 24.076 15.812 18.247 1.00 0.00 H new ATOM 0 HA CYS A 24 21.468 15.669 19.591 1.00 0.00 H new ATOM 0 HB2 CYS A 24 22.991 17.544 18.062 1.00 0.00 H new ATOM 0 HB3 CYS A 24 21.578 17.147 17.104 1.00 0.00 H new ATOM 289 N LYS A 25 20.109 14.320 17.994 1.00 0.00 N ATOM 290 CA LYS A 25 19.365 13.337 17.188 1.00 0.00 C ATOM 291 C LYS A 25 17.866 13.626 17.268 1.00 0.00 C ATOM 292 O LYS A 25 17.318 13.586 18.362 1.00 0.00 O ATOM 293 CB LYS A 25 19.732 11.926 17.727 1.00 0.00 C ATOM 294 CG LYS A 25 19.470 10.708 16.816 1.00 0.00 C ATOM 295 CD LYS A 25 18.023 10.624 16.331 1.00 0.00 C ATOM 296 CE LYS A 25 17.590 9.263 15.782 1.00 0.00 C ATOM 297 NZ LYS A 25 16.283 9.393 15.090 1.00 0.00 N ATOM 0 H LYS A 25 19.591 14.661 18.804 1.00 0.00 H new ATOM 0 HA LYS A 25 19.632 13.394 16.133 1.00 0.00 H new ATOM 0 HB2 LYS A 25 20.792 11.931 17.980 1.00 0.00 H new ATOM 0 HB3 LYS A 25 19.184 11.771 18.656 1.00 0.00 H new ATOM 0 HG2 LYS A 25 20.134 10.757 15.953 1.00 0.00 H new ATOM 0 HG3 LYS A 25 19.719 9.796 17.358 1.00 0.00 H new ATOM 0 HD2 LYS A 25 17.365 10.888 17.159 1.00 0.00 H new ATOM 0 HD3 LYS A 25 17.875 11.374 15.554 1.00 0.00 H new ATOM 0 HE2 LYS A 25 18.342 8.884 15.090 1.00 0.00 H new ATOM 0 HE3 LYS A 25 17.511 8.541 16.595 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 15.697 8.559 15.295 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 15.796 10.249 15.425 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 16.439 9.463 14.064 1.00 0.00 H new ATOM 311 N CYS A 26 17.217 13.925 16.139 1.00 0.00 N ATOM 312 CA CYS A 26 15.769 14.176 16.093 1.00 0.00 C ATOM 313 C CYS A 26 14.986 12.900 16.410 1.00 0.00 C ATOM 314 O CYS A 26 15.388 11.844 15.936 1.00 0.00 O ATOM 315 CB CYS A 26 15.350 14.731 14.716 1.00 0.00 C ATOM 316 SG CYS A 26 13.552 14.687 14.409 1.00 0.00 S ATOM 0 H CYS A 26 17.677 14.000 15.232 1.00 0.00 H new ATOM 0 HA CYS A 26 15.535 14.923 16.851 1.00 0.00 H new ATOM 0 HB2 CYS A 26 15.697 15.761 14.631 1.00 0.00 H new ATOM 0 HB3 CYS A 26 15.855 14.159 13.937 1.00 0.00 H new ATOM 321 N MET A 27 13.887 13.033 17.156 1.00 0.00 N ATOM 322 CA MET A 27 12.963 11.945 17.509 1.00 0.00 C ATOM 323 C MET A 27 12.613 10.981 16.347 1.00 0.00 C ATOM 324 O MET A 27 13.313 9.946 16.218 1.00 0.00 O ATOM 325 CB MET A 27 11.737 12.548 18.228 1.00 0.00 C ATOM 326 CG MET A 27 10.899 13.515 17.373 1.00 0.00 C ATOM 327 SD MET A 27 9.860 14.656 18.329 1.00 0.00 S ATOM 328 CE MET A 27 8.889 15.375 16.973 1.00 0.00 C ATOM 0 H MET A 27 13.603 13.932 17.546 1.00 0.00 H new ATOM 0 HA MET A 27 13.478 11.276 18.198 1.00 0.00 H new ATOM 0 HB2 MET A 27 11.095 11.734 18.566 1.00 0.00 H new ATOM 0 HB3 MET A 27 12.079 13.075 19.119 1.00 0.00 H new ATOM 0 HG2 MET A 27 11.570 14.097 16.742 1.00 0.00 H new ATOM 0 HG3 MET A 27 10.261 12.933 16.708 1.00 0.00 H new ATOM 0 HE1 MET A 27 8.189 16.107 17.375 1.00 0.00 H new ATOM 0 HE2 MET A 27 9.559 15.864 16.266 1.00 0.00 H new ATOM 0 HE3 MET A 27 8.336 14.586 16.463 1.00 0.00 H new