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+ -156:sc= 1.16 (180deg=0.114) USER MOD Single : A 4 THR OG1 : rot 62:sc= 1.24 USER MOD Single : A 5 HIS : no HD1:sc= -0.176 K(o=-0.18,f=-1.2) USER MOD Single : A 9 THR OG1 : rot 68:sc= 1.24 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot -69:sc= 0.343 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 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 28.859 19.515 21.576 1.00 0.00 N ATOM 2 CA ALA A 1 29.066 20.121 20.246 1.00 0.00 C ATOM 3 C ALA A 1 28.076 21.243 19.947 1.00 0.00 C ATOM 4 O ALA A 1 28.335 22.044 19.052 1.00 0.00 O ATOM 5 CB ALA A 1 29.096 19.088 19.111 1.00 0.00 C ATOM 0 H1 ALA A 1 29.745 19.077 21.900 1.00 0.00 H new ATOM 0 H2 ALA A 1 28.569 20.251 22.251 1.00 0.00 H new ATOM 0 H3 ALA A 1 28.117 18.789 21.515 1.00 0.00 H new ATOM 0 HA ALA A 1 30.058 20.570 20.290 1.00 0.00 H new ATOM 0 HB1 ALA A 1 29.251 19.597 18.160 1.00 0.00 H new ATOM 0 HB2 ALA A 1 29.909 18.383 19.282 1.00 0.00 H new ATOM 0 HB3 ALA A 1 28.149 18.549 19.084 1.00 0.00 H new ATOM 13 N CYS A 2 26.984 21.360 20.711 1.00 0.00 N ATOM 14 CA CYS A 2 26.024 22.448 20.550 1.00 0.00 C ATOM 15 C CYS A 2 26.388 23.625 21.459 1.00 0.00 C ATOM 16 O CYS A 2 27.025 23.425 22.492 1.00 0.00 O ATOM 17 CB CYS A 2 24.595 21.975 20.876 1.00 0.00 C ATOM 18 SG CYS A 2 24.217 20.198 20.810 1.00 0.00 S ATOM 0 H CYS A 2 26.745 20.704 21.454 1.00 0.00 H new ATOM 0 HA CYS A 2 26.061 22.770 19.509 1.00 0.00 H new ATOM 0 HB2 CYS A 2 24.353 22.326 21.879 1.00 0.00 H new ATOM 0 HB3 CYS A 2 23.916 22.481 20.190 1.00 0.00 H new ATOM 23 N VAL A 3 25.943 24.826 21.089 1.00 0.00 N ATOM 24 CA VAL A 3 26.136 26.036 21.907 1.00 0.00 C ATOM 25 C VAL A 3 24.790 26.619 22.331 1.00 0.00 C ATOM 26 O VAL A 3 24.660 27.085 23.461 1.00 0.00 O ATOM 27 CB VAL A 3 27.037 27.075 21.205 1.00 0.00 C ATOM 28 CG1 VAL A 3 27.317 28.295 22.092 1.00 0.00 C ATOM 29 CG2 VAL A 3 28.396 26.471 20.815 1.00 0.00 C ATOM 0 H VAL A 3 25.440 24.993 20.218 1.00 0.00 H new ATOM 0 HA VAL A 3 26.667 25.747 22.814 1.00 0.00 H new ATOM 0 HB VAL A 3 26.486 27.384 20.316 1.00 0.00 H new ATOM 0 HG11 VAL A 3 27.955 28.997 21.555 1.00 0.00 H new ATOM 0 HG12 VAL A 3 26.376 28.782 22.348 1.00 0.00 H new ATOM 0 HG13 VAL A 3 27.820 27.974 23.004 1.00 0.00 H new ATOM 0 HG21 VAL A 3 29.004 27.230 20.323 1.00 0.00 H new ATOM 0 HG22 VAL A 3 28.908 26.120 21.711 1.00 0.00 H new ATOM 0 HG23 VAL A 3 28.240 25.634 20.134 1.00 0.00 H new ATOM 33 N THR A 4 23.763 26.485 21.490 1.00 0.00 N ATOM 34 CA THR A 4 22.435 27.061 21.723 1.00 0.00 C ATOM 35 C THR A 4 21.431 26.508 20.719 1.00 0.00 C ATOM 36 O THR A 4 21.812 25.791 19.796 1.00 0.00 O ATOM 37 CB THR A 4 22.445 28.613 21.564 1.00 0.00 C ATOM 38 OG1 THR A 4 23.660 29.163 21.099 1.00 0.00 O ATOM 39 CG2 THR A 4 22.122 29.307 22.886 1.00 0.00 C ATOM 0 H THR A 4 23.830 25.966 20.615 1.00 0.00 H new ATOM 0 HA THR A 4 22.154 26.796 22.742 1.00 0.00 H new ATOM 0 HB THR A 4 21.682 28.792 20.806 1.00 0.00 H new ATOM 0 HG1 THR A 4 23.854 28.818 20.203 1.00 0.00 H new ATOM 0 HG21 THR A 4 22.137 30.387 22.743 1.00 0.00 H new ATOM 0 HG22 THR A 4 21.133 28.999 23.226 1.00 0.00 H new ATOM 0 HG23 THR A 4 22.865 29.030 23.633 1.00 0.00 H new ATOM 44 N HIS A 5 20.157 26.892 20.861 1.00 0.00 N ATOM 45 CA HIS A 5 19.107 26.548 19.894 1.00 0.00 C ATOM 46 C HIS A 5 19.472 26.940 18.460 1.00 0.00 C ATOM 47 O HIS A 5 19.249 26.165 17.536 1.00 0.00 O ATOM 48 CB HIS A 5 17.760 27.149 20.332 1.00 0.00 C ATOM 49 CG HIS A 5 17.794 28.605 20.733 1.00 0.00 C ATOM 50 ND1 HIS A 5 18.097 29.688 19.904 1.00 0.00 N ATOM 51 CD2 HIS A 5 17.511 29.084 21.981 1.00 0.00 C ATOM 52 CE1 HIS A 5 17.966 30.790 20.660 1.00 0.00 C ATOM 53 NE2 HIS A 5 17.618 30.450 21.919 1.00 0.00 N ATOM 0 H HIS A 5 19.825 27.449 21.648 1.00 0.00 H new ATOM 0 HA HIS A 5 19.011 25.462 19.886 1.00 0.00 H new ATOM 0 HB2 HIS A 5 17.048 27.032 19.515 1.00 0.00 H new ATOM 0 HB3 HIS A 5 17.379 26.568 21.172 1.00 0.00 H new ATOM 0 HD2 HIS A 5 17.252 28.498 22.851 1.00 0.00 H new ATOM 0 HE1 HIS A 5 18.117 31.801 20.311 1.00 0.00 H new ATOM 0 HE2 HIS A 5 17.462 31.098 22.691 1.00 0.00 H new ATOM 61 N GLU A 6 20.079 28.110 18.276 1.00 0.00 N ATOM 62 CA GLU A 6 20.569 28.597 16.987 1.00 0.00 C ATOM 63 C GLU A 6 21.526 27.594 16.330 1.00 0.00 C ATOM 64 O GLU A 6 21.435 27.319 15.133 1.00 0.00 O ATOM 65 CB GLU A 6 21.270 29.935 17.282 1.00 0.00 C ATOM 66 CG GLU A 6 21.798 30.693 16.058 1.00 0.00 C ATOM 67 CD GLU A 6 22.715 31.826 16.526 1.00 0.00 C ATOM 68 OE1 GLU A 6 23.864 31.517 16.923 1.00 0.00 O ATOM 69 OE2 GLU A 6 22.288 33.007 16.547 1.00 0.00 O ATOM 0 H GLU A 6 20.249 28.764 19.040 1.00 0.00 H new ATOM 0 HA GLU A 6 19.751 28.726 16.278 1.00 0.00 H new ATOM 0 HB2 GLU A 6 20.571 30.581 17.813 1.00 0.00 H new ATOM 0 HB3 GLU A 6 22.105 29.746 17.957 1.00 0.00 H new ATOM 0 HG2 GLU A 6 22.344 30.014 15.402 1.00 0.00 H new ATOM 0 HG3 GLU A 6 20.967 31.097 15.479 1.00 0.00 H new ATOM 76 N ASP A 7 22.419 27.005 17.124 1.00 0.00 N ATOM 77 CA ASP A 7 23.404 26.034 16.652 1.00 0.00 C ATOM 78 C ASP A 7 22.755 24.686 16.298 1.00 0.00 C ATOM 79 O ASP A 7 23.435 23.758 15.851 1.00 0.00 O ATOM 80 CB ASP A 7 24.547 25.954 17.673 1.00 0.00 C ATOM 81 CG ASP A 7 25.048 27.367 18.002 1.00 0.00 C ATOM 82 OD1 ASP A 7 24.490 28.016 18.917 1.00 0.00 O ATOM 83 OD2 ASP A 7 25.932 27.915 17.313 1.00 0.00 O ATOM 0 H ASP A 7 22.479 27.191 18.125 1.00 0.00 H new ATOM 0 HA ASP A 7 23.841 26.363 15.709 1.00 0.00 H new ATOM 0 HB2 ASP A 7 24.202 25.460 18.581 1.00 0.00 H new ATOM 0 HB3 ASP A 7 25.363 25.352 17.273 1.00 0.00 H new ATOM 88 N CYS A 8 21.447 24.580 16.522 1.00 0.00 N ATOM 89 CA CYS A 8 20.614 23.446 16.204 1.00 0.00 C ATOM 90 C CYS A 8 19.478 23.868 15.267 1.00 0.00 C ATOM 91 O CYS A 8 18.445 23.223 15.278 1.00 0.00 O ATOM 92 CB CYS A 8 20.109 22.851 17.528 1.00 0.00 C ATOM 93 SG CYS A 8 21.407 22.400 18.709 1.00 0.00 S ATOM 0 H CYS A 8 20.918 25.336 16.957 1.00 0.00 H new ATOM 0 HA CYS A 8 21.174 22.679 15.669 1.00 0.00 H new ATOM 0 HB2 CYS A 8 19.442 23.571 18.002 1.00 0.00 H new ATOM 0 HB3 CYS A 8 19.515 21.964 17.307 1.00 0.00 H new ATOM 98 N THR A 9 19.655 24.914 14.447 1.00 0.00 N ATOM 99 CA THR A 9 18.581 25.436 13.577 1.00 0.00 C ATOM 100 C THR A 9 17.960 24.374 12.661 1.00 0.00 C ATOM 101 O THR A 9 16.753 24.391 12.415 1.00 0.00 O ATOM 102 CB THR A 9 19.051 26.669 12.778 1.00 0.00 C ATOM 103 OG1 THR A 9 19.263 27.747 13.662 1.00 0.00 O ATOM 104 CG2 THR A 9 18.036 27.189 11.757 1.00 0.00 C ATOM 0 H THR A 9 20.536 25.421 14.365 1.00 0.00 H new ATOM 0 HA THR A 9 17.782 25.750 14.248 1.00 0.00 H new ATOM 0 HB THR A 9 19.947 26.335 12.254 1.00 0.00 H new ATOM 0 HG1 THR A 9 20.037 27.555 14.232 1.00 0.00 H new ATOM 0 HG21 THR A 9 18.450 28.056 11.242 1.00 0.00 H new ATOM 0 HG22 THR A 9 17.817 26.406 11.031 1.00 0.00 H new ATOM 0 HG23 THR A 9 17.118 27.476 12.270 1.00 0.00 H new ATOM 109 N LEU A 10 18.772 23.460 12.119 1.00 0.00 N ATOM 110 CA LEU A 10 18.282 22.332 11.321 1.00 0.00 C ATOM 111 C LEU A 10 17.360 21.412 12.141 1.00 0.00 C ATOM 112 O LEU A 10 16.541 20.682 11.583 1.00 0.00 O ATOM 113 CB LEU A 10 19.517 21.566 10.797 1.00 0.00 C ATOM 114 CG LEU A 10 19.233 20.490 9.729 1.00 0.00 C ATOM 115 CD1 LEU A 10 18.906 21.117 8.372 1.00 0.00 C ATOM 116 CD2 LEU A 10 20.460 19.595 9.559 1.00 0.00 C ATOM 0 H LEU A 10 19.787 23.482 12.221 1.00 0.00 H new ATOM 0 HA LEU A 10 17.679 22.697 10.489 1.00 0.00 H new ATOM 0 HB2 LEU A 10 20.220 22.288 10.381 1.00 0.00 H new ATOM 0 HB3 LEU A 10 20.012 21.090 11.643 1.00 0.00 H new ATOM 0 HG LEU A 10 18.374 19.911 10.068 1.00 0.00 H new ATOM 0 HD11 LEU A 10 18.712 20.329 7.644 1.00 0.00 H new ATOM 0 HD12 LEU A 10 18.023 21.749 8.467 1.00 0.00 H new ATOM 0 HD13 LEU A 10 19.750 21.720 8.037 1.00 0.00 H new ATOM 0 HD21 LEU A 10 20.255 18.836 8.804 1.00 0.00 H new ATOM 0 HD22 LEU A 10 21.311 20.200 9.245 1.00 0.00 H new ATOM 0 HD23 LEU A 10 20.691 19.110 10.507 1.00 0.00 H new ATOM 122 N LEU A 11 17.546 21.385 13.461 1.00 0.00 N ATOM 123 CA LEU A 11 16.754 20.583 14.369 1.00 0.00 C ATOM 124 C LEU A 11 15.522 21.384 14.801 1.00 0.00 C ATOM 125 O LEU A 11 15.600 22.536 15.216 1.00 0.00 O ATOM 126 CB LEU A 11 17.608 20.067 15.548 1.00 0.00 C ATOM 127 CG LEU A 11 18.831 19.181 15.202 1.00 0.00 C ATOM 128 CD1 LEU A 11 18.600 18.199 14.049 1.00 0.00 C ATOM 129 CD2 LEU A 11 20.093 19.972 14.860 1.00 0.00 C ATOM 0 H LEU A 11 18.267 21.933 13.929 1.00 0.00 H new ATOM 0 HA LEU A 11 16.397 19.686 13.864 1.00 0.00 H new ATOM 0 HB2 LEU A 11 17.964 20.930 16.110 1.00 0.00 H new ATOM 0 HB3 LEU A 11 16.957 19.500 16.214 1.00 0.00 H new ATOM 0 HG LEU A 11 18.972 18.628 16.131 1.00 0.00 H new ATOM 0 HD11 LEU A 11 19.508 17.621 13.876 1.00 0.00 H new ATOM 0 HD12 LEU A 11 17.783 17.524 14.304 1.00 0.00 H new ATOM 0 HD13 LEU A 11 18.345 18.752 13.145 1.00 0.00 H new ATOM 0 HD21 LEU A 11 20.904 19.281 14.630 1.00 0.00 H new ATOM 0 HD22 LEU A 11 19.901 20.607 13.995 1.00 0.00 H new ATOM 0 HD23 LEU A 11 20.375 20.592 15.711 1.00 0.00 H new ATOM 135 N CYS A 12 14.363 20.733 14.721 1.00 0.00 N ATOM 136 CA CYS A 12 13.083 21.322 15.094 1.00 0.00 C ATOM 137 C CYS A 12 13.130 21.997 16.474 1.00 0.00 C ATOM 138 O CYS A 12 12.681 23.134 16.624 1.00 0.00 O ATOM 139 CB CYS A 12 12.018 20.215 15.049 1.00 0.00 C ATOM 140 SG CYS A 12 12.353 18.702 16.022 1.00 0.00 S ATOM 0 H CYS A 12 14.288 19.771 14.391 1.00 0.00 H new ATOM 0 HA CYS A 12 12.834 22.113 14.387 1.00 0.00 H new ATOM 0 HB2 CYS A 12 11.075 20.638 15.394 1.00 0.00 H new ATOM 0 HB3 CYS A 12 11.875 19.924 14.008 1.00 0.00 H new ATOM 145 N TYR A 13 13.678 21.290 17.465 1.00 0.00 N ATOM 146 CA TYR A 13 13.782 21.758 18.849 1.00 0.00 C ATOM 147 C TYR A 13 14.645 20.825 19.710 1.00 0.00 C ATOM 148 O TYR A 13 14.507 20.810 20.932 1.00 0.00 O ATOM 149 CB TYR A 13 12.366 21.898 19.472 1.00 0.00 C ATOM 150 CG TYR A 13 12.166 23.187 20.255 1.00 0.00 C ATOM 151 CD1 TYR A 13 12.629 23.323 21.579 1.00 0.00 C ATOM 152 CD2 TYR A 13 11.517 24.269 19.633 1.00 0.00 C ATOM 153 CE1 TYR A 13 12.446 24.538 22.271 1.00 0.00 C ATOM 154 CE2 TYR A 13 11.325 25.482 20.318 1.00 0.00 C ATOM 155 CZ TYR A 13 11.792 25.618 21.643 1.00 0.00 C ATOM 156 OH TYR A 13 11.610 26.787 22.312 1.00 0.00 O ATOM 0 H TYR A 13 14.069 20.358 17.325 1.00 0.00 H new ATOM 0 HA TYR A 13 14.271 22.732 18.829 1.00 0.00 H new ATOM 0 HB2 TYR A 13 11.622 21.848 18.677 1.00 0.00 H new ATOM 0 HB3 TYR A 13 12.184 21.050 20.133 1.00 0.00 H new ATOM 0 HD1 TYR A 13 13.125 22.495 22.064 1.00 0.00 H new ATOM 0 HD2 TYR A 13 11.162 24.167 18.618 1.00 0.00 H new ATOM 0 HE1 TYR A 13 12.807 24.642 23.283 1.00 0.00 H new ATOM 0 HE2 TYR A 13 10.823 26.306 19.833 1.00 0.00 H new ATOM 0 HH TYR A 13 11.144 27.426 21.733 1.00 0.00 H new ATOM 166 N ASP A 14 15.533 20.047 19.080 1.00 0.00 N ATOM 167 CA ASP A 14 16.286 18.992 19.760 1.00 0.00 C ATOM 168 C ASP A 14 15.354 17.918 20.369 1.00 0.00 C ATOM 169 O ASP A 14 14.124 17.984 20.283 1.00 0.00 O ATOM 170 CB ASP A 14 17.306 19.645 20.718 1.00 0.00 C ATOM 171 CG ASP A 14 18.142 18.632 21.486 1.00 0.00 C ATOM 172 OD1 ASP A 14 18.811 17.808 20.815 1.00 0.00 O ATOM 173 OD2 ASP A 14 18.015 18.647 22.736 1.00 0.00 O ATOM 0 H ASP A 14 15.748 20.132 18.087 1.00 0.00 H new ATOM 0 HA ASP A 14 16.875 18.412 19.050 1.00 0.00 H new ATOM 0 HB2 ASP A 14 17.969 20.293 20.145 1.00 0.00 H new ATOM 0 HB3 ASP A 14 16.774 20.279 21.427 1.00 0.00 H new ATOM 178 N THR A 15 15.936 16.827 20.849 1.00 0.00 N ATOM 179 CA THR A 15 15.207 15.728 21.491 1.00 0.00 C ATOM 180 C THR A 15 14.930 16.043 22.958 1.00 0.00 C ATOM 181 O THR A 15 14.153 15.324 23.593 1.00 0.00 O ATOM 182 CB THR A 15 15.963 14.391 21.373 1.00 0.00 C ATOM 183 OG1 THR A 15 17.332 14.545 21.142 1.00 0.00 O ATOM 184 CG2 THR A 15 15.428 13.525 20.251 1.00 0.00 C ATOM 0 H THR A 15 16.943 16.673 20.805 1.00 0.00 H new ATOM 0 HA THR A 15 14.258 15.625 20.965 1.00 0.00 H new ATOM 0 HB THR A 15 15.804 13.916 22.341 1.00 0.00 H new ATOM 0 HG1 THR A 15 17.473 14.902 20.240 1.00 0.00 H new ATOM 0 HG21 THR A 15 15.993 12.594 20.209 1.00 0.00 H new ATOM 0 HG22 THR A 15 14.376 13.303 20.433 1.00 0.00 H new ATOM 0 HG23 THR A 15 15.529 14.054 19.303 1.00 0.00 H new ATOM 189 N ILE A 16 15.491 17.140 23.482 1.00 0.00 N ATOM 190 CA ILE A 16 15.335 17.553 24.877 1.00 0.00 C ATOM 191 C ILE A 16 15.069 19.056 25.034 1.00 0.00 C ATOM 192 O ILE A 16 14.094 19.456 25.676 1.00 0.00 O ATOM 193 CB ILE A 16 16.588 17.130 25.694 1.00 0.00 C ATOM 194 CG1 ILE A 16 16.877 15.609 25.680 1.00 0.00 C ATOM 195 CG2 ILE A 16 16.513 17.619 27.155 1.00 0.00 C ATOM 196 CD1 ILE A 16 15.861 14.723 26.414 1.00 0.00 C ATOM 0 H ILE A 16 16.075 17.774 22.937 1.00 0.00 H new ATOM 0 HA ILE A 16 14.452 17.045 25.266 1.00 0.00 H new ATOM 0 HB ILE A 16 17.417 17.618 25.182 1.00 0.00 H new ATOM 0 HG12 ILE A 16 16.933 15.280 24.642 1.00 0.00 H new ATOM 0 HG13 ILE A 16 17.860 15.442 26.121 1.00 0.00 H new ATOM 0 HG21 ILE A 16 17.408 17.302 27.691 1.00 0.00 H new ATOM 0 HG22 ILE A 16 16.446 18.707 27.172 1.00 0.00 H new ATOM 0 HG23 ILE A 16 15.632 17.194 27.636 1.00 0.00 H new ATOM 0 HD11 ILE A 16 16.166 13.679 26.337 1.00 0.00 H new ATOM 0 HD12 ILE A 16 15.818 15.012 27.464 1.00 0.00 H new ATOM 0 HD13 ILE A 16 14.877 14.847 25.962 1.00 0.00 H new ATOM 200 N GLY A 17 15.972 19.907 24.550 1.00 0.00 N ATOM 201 CA GLY A 17 15.730 21.345 24.642 1.00 0.00 C ATOM 202 C GLY A 17 16.812 22.258 24.097 1.00 0.00 C ATOM 203 O GLY A 17 16.503 23.315 23.549 1.00 0.00 O ATOM 0 H GLY A 17 16.849 19.639 24.104 1.00 0.00 H new ATOM 0 HA2 GLY A 17 14.802 21.567 24.116 1.00 0.00 H new ATOM 0 HA3 GLY A 17 15.570 21.596 25.691 1.00 0.00 H new ATOM 207 N THR A 18 18.078 21.947 24.347 1.00 0.00 N ATOM 208 CA THR A 18 19.183 22.751 23.810 1.00 0.00 C ATOM 209 C THR A 18 20.254 21.866 23.195 1.00 0.00 C ATOM 210 O THR A 18 20.848 22.251 22.194 1.00 0.00 O ATOM 211 CB THR A 18 19.778 23.675 24.886 1.00 0.00 C ATOM 212 OG1 THR A 18 18.749 24.230 25.675 1.00 0.00 O ATOM 213 CG2 THR A 18 20.560 24.843 24.280 1.00 0.00 C ATOM 0 H THR A 18 18.370 21.151 24.914 1.00 0.00 H new ATOM 0 HA THR A 18 18.778 23.384 23.020 1.00 0.00 H new ATOM 0 HB THR A 18 20.451 23.058 25.481 1.00 0.00 H new ATOM 0 HG1 THR A 18 19.139 24.815 26.357 1.00 0.00 H new ATOM 0 HG21 THR A 18 20.960 25.467 25.079 1.00 0.00 H new ATOM 0 HG22 THR A 18 21.381 24.457 23.675 1.00 0.00 H new ATOM 0 HG23 THR A 18 19.897 25.439 23.653 1.00 0.00 H new ATOM 218 N CYS A 19 20.549 20.727 23.821 1.00 0.00 N ATOM 219 CA CYS A 19 21.551 19.766 23.374 1.00 0.00 C ATOM 220 C CYS A 19 21.496 18.549 24.295 1.00 0.00 C ATOM 221 O CYS A 19 21.170 18.691 25.477 1.00 0.00 O ATOM 222 CB CYS A 19 22.946 20.403 23.553 1.00 0.00 C ATOM 223 SG CYS A 19 24.368 19.601 22.750 1.00 0.00 S ATOM 0 H CYS A 19 20.081 20.441 24.681 1.00 0.00 H new ATOM 0 HA CYS A 19 21.368 19.488 22.336 1.00 0.00 H new ATOM 0 HB2 CYS A 19 22.893 21.429 23.188 1.00 0.00 H new ATOM 0 HB3 CYS A 19 23.153 20.455 24.622 1.00 0.00 H new ATOM 228 N VAL A 20 21.850 17.372 23.792 1.00 0.00 N ATOM 229 CA VAL A 20 21.964 16.157 24.606 1.00 0.00 C ATOM 230 C VAL A 20 23.149 15.339 24.127 1.00 0.00 C ATOM 231 O VAL A 20 23.454 15.344 22.946 1.00 0.00 O ATOM 232 CB VAL A 20 20.637 15.367 24.568 1.00 0.00 C ATOM 233 CG1 VAL A 20 20.232 14.883 23.170 1.00 0.00 C ATOM 234 CG2 VAL A 20 20.658 14.168 25.525 1.00 0.00 C ATOM 0 H VAL A 20 22.068 17.228 22.806 1.00 0.00 H new ATOM 0 HA VAL A 20 22.146 16.416 25.649 1.00 0.00 H new ATOM 0 HB VAL A 20 19.887 16.089 24.892 1.00 0.00 H new ATOM 0 HG11 VAL A 20 19.290 14.338 23.232 1.00 0.00 H new ATOM 0 HG12 VAL A 20 20.112 15.741 22.509 1.00 0.00 H new ATOM 0 HG13 VAL A 20 21.006 14.226 22.774 1.00 0.00 H new ATOM 0 HG21 VAL A 20 19.706 13.640 25.467 1.00 0.00 H new ATOM 0 HG22 VAL A 20 21.466 13.492 25.244 1.00 0.00 H new ATOM 0 HG23 VAL A 20 20.817 14.519 26.545 1.00 0.00 H new ATOM 238 N ASP A 21 23.866 14.669 25.030 1.00 0.00 N ATOM 239 CA ASP A 21 25.045 13.854 24.687 1.00 0.00 C ATOM 240 C ASP A 21 26.128 14.626 23.906 1.00 0.00 C ATOM 241 O ASP A 21 27.030 14.031 23.308 1.00 0.00 O ATOM 242 CB ASP A 21 24.623 12.562 23.944 1.00 0.00 C ATOM 243 CG ASP A 21 23.834 11.563 24.792 1.00 0.00 C ATOM 244 OD1 ASP A 21 23.881 11.602 26.039 1.00 0.00 O ATOM 245 OD2 ASP A 21 23.240 10.608 24.233 1.00 0.00 O ATOM 0 H ASP A 21 23.649 14.673 26.027 1.00 0.00 H new ATOM 0 HA ASP A 21 25.510 13.578 25.633 1.00 0.00 H new ATOM 0 HB2 ASP A 21 24.021 12.838 23.078 1.00 0.00 H new ATOM 0 HB3 ASP A 21 25.518 12.069 23.565 1.00 0.00 H new ATOM 250 N GLY A 22 26.110 15.960 23.981 1.00 0.00 N ATOM 251 CA GLY A 22 26.992 16.803 23.193 1.00 0.00 C ATOM 252 C GLY A 22 26.639 16.802 21.710 1.00 0.00 C ATOM 253 O GLY A 22 27.448 17.293 20.926 1.00 0.00 O ATOM 0 H GLY A 22 25.480 16.479 24.593 1.00 0.00 H new ATOM 0 HA2 GLY A 22 26.946 17.824 23.572 1.00 0.00 H new ATOM 0 HA3 GLY A 22 28.020 16.462 23.318 1.00 0.00 H new ATOM 257 N LYS A 23 25.436 16.370 21.320 1.00 0.00 N ATOM 258 CA LYS A 23 25.000 16.310 19.927 1.00 0.00 C ATOM 259 C LYS A 23 23.507 16.593 19.763 1.00 0.00 C ATOM 260 O LYS A 23 22.661 15.873 20.274 1.00 0.00 O ATOM 261 CB LYS A 23 25.414 14.941 19.360 1.00 0.00 C ATOM 262 CG LYS A 23 25.275 14.901 17.832 1.00 0.00 C ATOM 263 CD LYS A 23 26.042 13.707 17.246 1.00 0.00 C ATOM 264 CE LYS A 23 25.917 13.736 15.718 1.00 0.00 C ATOM 265 NZ LYS A 23 26.858 12.802 15.046 1.00 0.00 N ATOM 0 H LYS A 23 24.727 16.047 21.978 1.00 0.00 H new ATOM 0 HA LYS A 23 25.488 17.101 19.358 1.00 0.00 H new ATOM 0 HB2 LYS A 23 26.446 14.727 19.638 1.00 0.00 H new ATOM 0 HB3 LYS A 23 24.796 14.160 19.803 1.00 0.00 H new ATOM 0 HG2 LYS A 23 24.222 14.831 17.560 1.00 0.00 H new ATOM 0 HG3 LYS A 23 25.654 15.829 17.403 1.00 0.00 H new ATOM 0 HD2 LYS A 23 27.091 13.753 17.539 1.00 0.00 H new ATOM 0 HD3 LYS A 23 25.642 12.773 17.639 1.00 0.00 H new ATOM 0 HE2 LYS A 23 24.895 13.480 15.437 1.00 0.00 H new ATOM 0 HE3 LYS A 23 26.102 14.750 15.362 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 26.731 12.863 14.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 27.836 13.059 15.290 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 26.667 11.830 15.362 1.00 0.00 H new ATOM 279 N CYS A 24 23.185 17.608 18.969 1.00 0.00 N ATOM 280 CA CYS A 24 21.799 17.991 18.721 1.00 0.00 C ATOM 281 C CYS A 24 21.115 17.055 17.716 1.00 0.00 C ATOM 282 O CYS A 24 21.650 16.792 16.634 1.00 0.00 O ATOM 283 CB CYS A 24 21.756 19.450 18.241 1.00 0.00 C ATOM 284 SG CYS A 24 20.870 20.553 19.363 1.00 0.00 S ATOM 0 H CYS A 24 23.871 18.185 18.482 1.00 0.00 H new ATOM 0 HA CYS A 24 21.242 17.901 19.654 1.00 0.00 H new ATOM 0 HB2 CYS A 24 22.776 19.814 18.118 1.00 0.00 H new ATOM 0 HB3 CYS A 24 21.283 19.487 17.259 1.00 0.00 H new ATOM 289 N LYS A 25 19.896 16.611 18.035 1.00 0.00 N ATOM 290 CA LYS A 25 19.085 15.751 17.153 1.00 0.00 C ATOM 291 C LYS A 25 17.605 16.029 17.367 1.00 0.00 C ATOM 292 O LYS A 25 17.145 16.018 18.497 1.00 0.00 O ATOM 293 CB LYS A 25 19.364 14.254 17.434 1.00 0.00 C ATOM 294 CG LYS A 25 18.467 13.355 16.555 1.00 0.00 C ATOM 295 CD LYS A 25 18.614 11.853 16.808 1.00 0.00 C ATOM 296 CE LYS A 25 17.527 11.157 15.974 1.00 0.00 C ATOM 297 NZ LYS A 25 17.494 9.699 16.204 1.00 0.00 N ATOM 0 H LYS A 25 19.437 16.837 18.917 1.00 0.00 H new ATOM 0 HA LYS A 25 19.357 15.976 16.122 1.00 0.00 H new ATOM 0 HB2 LYS A 25 20.413 14.032 17.238 1.00 0.00 H new ATOM 0 HB3 LYS A 25 19.184 14.037 18.487 1.00 0.00 H new ATOM 0 HG2 LYS A 25 17.426 13.636 16.717 1.00 0.00 H new ATOM 0 HG3 LYS A 25 18.692 13.556 15.508 1.00 0.00 H new ATOM 0 HD2 LYS A 25 19.606 11.507 16.518 1.00 0.00 H new ATOM 0 HD3 LYS A 25 18.494 11.625 17.867 1.00 0.00 H new ATOM 0 HE2 LYS A 25 16.555 11.584 16.220 1.00 0.00 H new ATOM 0 HE3 LYS A 25 17.703 11.352 14.916 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 16.746 9.272 15.621 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 18.413 9.286 15.945 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 17.300 9.510 17.208 1.00 0.00 H new ATOM 311 N CYS A 26 16.864 16.238 16.284 1.00 0.00 N ATOM 312 CA CYS A 26 15.415 16.439 16.327 1.00 0.00 C ATOM 313 C CYS A 26 14.690 15.094 16.301 1.00 0.00 C ATOM 314 O CYS A 26 15.017 14.269 15.441 1.00 0.00 O ATOM 315 CB CYS A 26 14.994 17.280 15.103 1.00 0.00 C ATOM 316 SG CYS A 26 13.216 17.384 14.720 1.00 0.00 S ATOM 0 H CYS A 26 17.253 16.273 15.342 1.00 0.00 H new ATOM 0 HA CYS A 26 15.148 16.958 17.248 1.00 0.00 H new ATOM 0 HB2 CYS A 26 15.366 18.294 15.249 1.00 0.00 H new ATOM 0 HB3 CYS A 26 15.503 16.877 14.228 1.00 0.00 H new ATOM 321 N MET A 27 13.647 14.972 17.129 1.00 0.00 N ATOM 322 CA MET A 27 12.817 13.768 17.274 1.00 0.00 C ATOM 323 C MET A 27 13.549 12.509 17.792 1.00 0.00 C ATOM 324 O MET A 27 12.901 11.804 18.603 1.00 0.00 O ATOM 325 CB MET A 27 12.026 13.512 15.976 1.00 0.00 C ATOM 326 CG MET A 27 10.843 12.568 16.185 1.00 0.00 C ATOM 327 SD MET A 27 9.845 12.346 14.692 1.00 0.00 S ATOM 328 CE MET A 27 8.476 11.378 15.392 1.00 0.00 C ATOM 0 H MET A 27 13.346 15.733 17.738 1.00 0.00 H new ATOM 0 HA MET A 27 12.117 13.983 18.081 1.00 0.00 H new ATOM 0 HB2 MET A 27 11.663 14.462 15.583 1.00 0.00 H new ATOM 0 HB3 MET A 27 12.694 13.090 15.225 1.00 0.00 H new ATOM 0 HG2 MET A 27 11.213 11.598 16.516 1.00 0.00 H new ATOM 0 HG3 MET A 27 10.211 12.957 16.983 1.00 0.00 H new ATOM 0 HE1 MET A 27 7.755 11.147 14.608 1.00 0.00 H new ATOM 0 HE2 MET A 27 8.864 10.451 15.813 1.00 0.00 H new ATOM 0 HE3 MET A 27 7.986 11.955 16.176 1.00 0.00 H new TER 338 MET A 27