USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=8 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+ -151:sc= 1.24 (180deg=-0.195) USER MOD Single : A 4 THR OG1 : rot 64:sc= 1.26 USER MOD Single : A 5 HIS : no HD1:sc= -0.0137 X(o=-0.014,f=-0.044) USER MOD Single : A 9 THR OG1 : rot 78:sc= 1.26 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 6:sc= 0.258 USER MOD Single : A 18 THR OG1 : rot 180:sc=-0.00675 USER MOD Single : A 23 LYS NZ :NH3+ 167:sc= 0.432 (180deg=0.326) USER MOD Single : A 25 LYS NZ :NH3+ -179:sc= 0.958 (180deg=0.956) USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 28.710 17.629 20.847 1.00 0.00 N ATOM 2 CA ALA A 1 28.644 18.293 19.533 1.00 0.00 C ATOM 3 C ALA A 1 27.638 19.437 19.498 1.00 0.00 C ATOM 4 O ALA A 1 27.746 20.292 18.625 1.00 0.00 O ATOM 5 CB ALA A 1 28.369 17.316 18.377 1.00 0.00 C ATOM 0 H1 ALA A 1 29.664 17.240 20.992 1.00 0.00 H new ATOM 0 H2 ALA A 1 28.500 18.320 21.596 1.00 0.00 H new ATOM 0 H3 ALA A 1 28.013 16.858 20.882 1.00 0.00 H new ATOM 0 HA ALA A 1 29.639 18.713 19.386 1.00 0.00 H new ATOM 0 HB1 ALA A 1 28.332 17.866 17.437 1.00 0.00 H new ATOM 0 HB2 ALA A 1 29.165 16.573 18.332 1.00 0.00 H new ATOM 0 HB3 ALA A 1 27.415 16.816 18.542 1.00 0.00 H new ATOM 13 N CYS A 2 26.685 19.499 20.437 1.00 0.00 N ATOM 14 CA CYS A 2 25.687 20.565 20.466 1.00 0.00 C ATOM 15 C CYS A 2 26.026 21.564 21.574 1.00 0.00 C ATOM 16 O CYS A 2 26.140 21.181 22.739 1.00 0.00 O ATOM 17 CB CYS A 2 24.266 20.006 20.646 1.00 0.00 C ATOM 18 SG CYS A 2 23.983 18.223 20.431 1.00 0.00 S ATOM 0 H CYS A 2 26.588 18.817 21.189 1.00 0.00 H new ATOM 0 HA CYS A 2 25.710 21.080 19.506 1.00 0.00 H new ATOM 0 HB2 CYS A 2 23.933 20.273 21.649 1.00 0.00 H new ATOM 0 HB3 CYS A 2 23.616 20.529 19.944 1.00 0.00 H new ATOM 23 N VAL A 3 26.236 22.826 21.202 1.00 0.00 N ATOM 24 CA VAL A 3 26.515 23.909 22.159 1.00 0.00 C ATOM 25 C VAL A 3 25.215 24.528 22.669 1.00 0.00 C ATOM 26 O VAL A 3 25.162 24.955 23.822 1.00 0.00 O ATOM 27 CB VAL A 3 27.424 24.985 21.522 1.00 0.00 C ATOM 28 CG1 VAL A 3 27.826 26.078 22.523 1.00 0.00 C ATOM 29 CG2 VAL A 3 28.723 24.363 20.986 1.00 0.00 C ATOM 0 H VAL A 3 26.219 23.132 20.229 1.00 0.00 H new ATOM 0 HA VAL A 3 27.044 23.482 23.011 1.00 0.00 H new ATOM 0 HB VAL A 3 26.838 25.424 20.715 1.00 0.00 H new ATOM 0 HG11 VAL A 3 28.464 26.809 22.027 1.00 0.00 H new ATOM 0 HG12 VAL A 3 26.931 26.573 22.900 1.00 0.00 H new ATOM 0 HG13 VAL A 3 28.369 25.628 23.354 1.00 0.00 H new ATOM 0 HG21 VAL A 3 29.344 25.142 20.543 1.00 0.00 H new ATOM 0 HG22 VAL A 3 29.264 23.889 21.805 1.00 0.00 H new ATOM 0 HG23 VAL A 3 28.483 23.616 20.229 1.00 0.00 H new ATOM 33 N THR A 4 24.165 24.508 21.844 1.00 0.00 N ATOM 34 CA THR A 4 22.877 25.157 22.113 1.00 0.00 C ATOM 35 C THR A 4 21.791 24.618 21.180 1.00 0.00 C ATOM 36 O THR A 4 22.053 23.761 20.340 1.00 0.00 O ATOM 37 CB THR A 4 22.965 26.701 21.916 1.00 0.00 C ATOM 38 OG1 THR A 4 24.214 27.170 21.462 1.00 0.00 O ATOM 39 CG2 THR A 4 22.663 27.420 23.228 1.00 0.00 C ATOM 0 H THR A 4 24.187 24.027 20.945 1.00 0.00 H new ATOM 0 HA THR A 4 22.624 24.936 23.150 1.00 0.00 H new ATOM 0 HB THR A 4 22.229 26.918 21.142 1.00 0.00 H new ATOM 0 HG1 THR A 4 24.395 26.808 20.570 1.00 0.00 H new ATOM 0 HG21 THR A 4 22.728 28.497 23.076 1.00 0.00 H new ATOM 0 HG22 THR A 4 21.658 27.161 23.562 1.00 0.00 H new ATOM 0 HG23 THR A 4 23.387 27.116 23.984 1.00 0.00 H new ATOM 44 N HIS A 5 20.571 25.154 21.292 1.00 0.00 N ATOM 45 CA HIS A 5 19.461 24.769 20.417 1.00 0.00 C ATOM 46 C HIS A 5 19.666 25.192 18.958 1.00 0.00 C ATOM 47 O HIS A 5 19.355 24.427 18.049 1.00 0.00 O ATOM 48 CB HIS A 5 18.117 25.262 20.993 1.00 0.00 C ATOM 49 CG HIS A 5 17.977 26.760 21.155 1.00 0.00 C ATOM 50 ND1 HIS A 5 17.649 27.654 20.137 1.00 0.00 N ATOM 51 CD2 HIS A 5 18.084 27.460 22.322 1.00 0.00 C ATOM 52 CE1 HIS A 5 17.605 28.874 20.696 1.00 0.00 C ATOM 53 NE2 HIS A 5 17.847 28.783 22.013 1.00 0.00 N ATOM 0 H HIS A 5 20.327 25.861 21.986 1.00 0.00 H new ATOM 0 HA HIS A 5 19.435 23.680 20.393 1.00 0.00 H new ATOM 0 HB2 HIS A 5 17.315 24.910 20.345 1.00 0.00 H new ATOM 0 HB3 HIS A 5 17.968 24.795 21.967 1.00 0.00 H new ATOM 0 HD2 HIS A 5 18.310 27.056 23.298 1.00 0.00 H new ATOM 0 HE1 HIS A 5 17.405 29.793 20.165 1.00 0.00 H new ATOM 0 HE2 HIS A 5 17.854 29.560 22.673 1.00 0.00 H new ATOM 61 N GLU A 6 20.224 26.381 18.727 1.00 0.00 N ATOM 62 CA GLU A 6 20.562 26.869 17.387 1.00 0.00 C ATOM 63 C GLU A 6 21.506 25.907 16.661 1.00 0.00 C ATOM 64 O GLU A 6 21.359 25.675 15.460 1.00 0.00 O ATOM 65 CB GLU A 6 21.167 28.278 17.533 1.00 0.00 C ATOM 66 CG GLU A 6 21.569 28.962 16.214 1.00 0.00 C ATOM 67 CD GLU A 6 22.894 28.489 15.595 1.00 0.00 C ATOM 68 OE1 GLU A 6 23.866 28.238 16.345 1.00 0.00 O ATOM 69 OE2 GLU A 6 22.960 28.382 14.349 1.00 0.00 O ATOM 0 H GLU A 6 20.457 27.039 19.471 1.00 0.00 H new ATOM 0 HA GLU A 6 19.665 26.923 16.771 1.00 0.00 H new ATOM 0 HB2 GLU A 6 20.446 28.913 18.047 1.00 0.00 H new ATOM 0 HB3 GLU A 6 22.047 28.213 18.172 1.00 0.00 H new ATOM 0 HG2 GLU A 6 20.773 28.804 15.487 1.00 0.00 H new ATOM 0 HG3 GLU A 6 21.633 30.036 16.388 1.00 0.00 H new ATOM 76 N ASP A 7 22.415 25.265 17.401 1.00 0.00 N ATOM 77 CA ASP A 7 23.354 24.288 16.842 1.00 0.00 C ATOM 78 C ASP A 7 22.649 23.070 16.239 1.00 0.00 C ATOM 79 O ASP A 7 23.250 22.299 15.491 1.00 0.00 O ATOM 80 CB ASP A 7 24.387 23.869 17.896 1.00 0.00 C ATOM 81 CG ASP A 7 25.156 25.083 18.399 1.00 0.00 C ATOM 82 OD1 ASP A 7 24.630 25.857 19.228 1.00 0.00 O ATOM 83 OD2 ASP A 7 26.240 25.392 17.870 1.00 0.00 O ATOM 0 H ASP A 7 22.521 25.408 18.405 1.00 0.00 H new ATOM 0 HA ASP A 7 23.875 24.778 16.020 1.00 0.00 H new ATOM 0 HB2 ASP A 7 23.886 23.377 18.730 1.00 0.00 H new ATOM 0 HB3 ASP A 7 25.079 23.144 17.468 1.00 0.00 H new ATOM 88 N CYS A 8 21.366 22.908 16.550 1.00 0.00 N ATOM 89 CA CYS A 8 20.511 21.845 16.072 1.00 0.00 C ATOM 90 C CYS A 8 19.348 22.407 15.251 1.00 0.00 C ATOM 91 O CYS A 8 18.282 21.798 15.217 1.00 0.00 O ATOM 92 CB CYS A 8 20.034 21.060 17.299 1.00 0.00 C ATOM 93 SG CYS A 8 21.349 20.358 18.313 1.00 0.00 S ATOM 0 H CYS A 8 20.878 23.551 17.174 1.00 0.00 H new ATOM 0 HA CYS A 8 21.052 21.179 15.401 1.00 0.00 H new ATOM 0 HB2 CYS A 8 19.429 21.720 17.921 1.00 0.00 H new ATOM 0 HB3 CYS A 8 19.383 20.252 16.964 1.00 0.00 H new ATOM 98 N THR A 9 19.531 23.555 14.583 1.00 0.00 N ATOM 99 CA THR A 9 18.488 24.202 13.767 1.00 0.00 C ATOM 100 C THR A 9 17.823 23.205 12.816 1.00 0.00 C ATOM 101 O THR A 9 16.592 23.190 12.705 1.00 0.00 O ATOM 102 CB THR A 9 19.058 25.402 12.977 1.00 0.00 C ATOM 103 OG1 THR A 9 19.420 26.449 13.847 1.00 0.00 O ATOM 104 CG2 THR A 9 18.059 26.027 12.002 1.00 0.00 C ATOM 0 H THR A 9 20.413 24.066 14.593 1.00 0.00 H new ATOM 0 HA THR A 9 17.727 24.574 14.453 1.00 0.00 H new ATOM 0 HB THR A 9 19.906 24.986 12.433 1.00 0.00 H new ATOM 0 HG1 THR A 9 20.280 26.241 14.269 1.00 0.00 H new ATOM 0 HG21 THR A 9 18.530 26.863 11.484 1.00 0.00 H new ATOM 0 HG22 THR A 9 17.745 25.279 11.274 1.00 0.00 H new ATOM 0 HG23 THR A 9 17.189 26.385 12.552 1.00 0.00 H new ATOM 109 N LEU A 10 18.625 22.337 12.189 1.00 0.00 N ATOM 110 CA LEU A 10 18.147 21.294 11.284 1.00 0.00 C ATOM 111 C LEU A 10 17.278 20.252 11.997 1.00 0.00 C ATOM 112 O LEU A 10 16.329 19.743 11.402 1.00 0.00 O ATOM 113 CB LEU A 10 19.383 20.684 10.590 1.00 0.00 C ATOM 114 CG LEU A 10 19.078 19.669 9.467 1.00 0.00 C ATOM 115 CD1 LEU A 10 20.195 19.700 8.422 1.00 0.00 C ATOM 116 CD2 LEU A 10 18.988 18.226 9.974 1.00 0.00 C ATOM 0 H LEU A 10 19.639 22.342 12.300 1.00 0.00 H new ATOM 0 HA LEU A 10 17.483 21.722 10.533 1.00 0.00 H new ATOM 0 HB2 LEU A 10 19.981 21.494 10.172 1.00 0.00 H new ATOM 0 HB3 LEU A 10 19.996 20.192 11.345 1.00 0.00 H new ATOM 0 HG LEU A 10 18.114 19.962 9.051 1.00 0.00 H new ATOM 0 HD11 LEU A 10 19.974 18.982 7.632 1.00 0.00 H new ATOM 0 HD12 LEU A 10 20.265 20.700 7.994 1.00 0.00 H new ATOM 0 HD13 LEU A 10 21.142 19.440 8.894 1.00 0.00 H new ATOM 0 HD21 LEU A 10 18.772 17.560 9.139 1.00 0.00 H new ATOM 0 HD22 LEU A 10 19.936 17.941 10.430 1.00 0.00 H new ATOM 0 HD23 LEU A 10 18.192 18.150 10.715 1.00 0.00 H new ATOM 122 N LEU A 11 17.589 19.930 13.254 1.00 0.00 N ATOM 123 CA LEU A 11 16.827 18.950 14.008 1.00 0.00 C ATOM 124 C LEU A 11 15.458 19.523 14.395 1.00 0.00 C ATOM 125 O LEU A 11 15.278 20.721 14.627 1.00 0.00 O ATOM 126 CB LEU A 11 17.625 18.392 15.202 1.00 0.00 C ATOM 127 CG LEU A 11 18.891 17.562 14.872 1.00 0.00 C ATOM 128 CD1 LEU A 11 18.680 16.537 13.756 1.00 0.00 C ATOM 129 CD2 LEU A 11 20.116 18.390 14.483 1.00 0.00 C ATOM 0 H LEU A 11 18.369 20.340 13.768 1.00 0.00 H new ATOM 0 HA LEU A 11 16.638 18.087 13.369 1.00 0.00 H new ATOM 0 HB2 LEU A 11 17.923 19.230 15.832 1.00 0.00 H new ATOM 0 HB3 LEU A 11 16.956 17.769 15.796 1.00 0.00 H new ATOM 0 HG LEU A 11 19.080 17.061 15.821 1.00 0.00 H new ATOM 0 HD11 LEU A 11 19.609 15.994 13.580 1.00 0.00 H new ATOM 0 HD12 LEU A 11 17.899 15.835 14.049 1.00 0.00 H new ATOM 0 HD13 LEU A 11 18.381 17.050 12.842 1.00 0.00 H new ATOM 0 HD21 LEU A 11 20.952 17.724 14.270 1.00 0.00 H new ATOM 0 HD22 LEU A 11 19.888 18.982 13.596 1.00 0.00 H new ATOM 0 HD23 LEU A 11 20.382 19.055 15.305 1.00 0.00 H new ATOM 135 N CYS A 12 14.466 18.640 14.437 1.00 0.00 N ATOM 136 CA CYS A 12 13.082 19.010 14.694 1.00 0.00 C ATOM 137 C CYS A 12 12.884 19.400 16.164 1.00 0.00 C ATOM 138 O CYS A 12 12.483 20.526 16.443 1.00 0.00 O ATOM 139 CB CYS A 12 12.168 17.849 14.269 1.00 0.00 C ATOM 140 SG CYS A 12 12.782 16.825 12.896 1.00 0.00 S ATOM 0 H CYS A 12 14.603 17.640 14.292 1.00 0.00 H new ATOM 0 HA CYS A 12 12.817 19.889 14.106 1.00 0.00 H new ATOM 0 HB2 CYS A 12 12.003 17.205 15.133 1.00 0.00 H new ATOM 0 HB3 CYS A 12 11.198 18.259 13.987 1.00 0.00 H new ATOM 145 N TYR A 13 13.234 18.495 17.078 1.00 0.00 N ATOM 146 CA TYR A 13 13.110 18.693 18.527 1.00 0.00 C ATOM 147 C TYR A 13 14.170 17.886 19.294 1.00 0.00 C ATOM 148 O TYR A 13 13.960 17.535 20.450 1.00 0.00 O ATOM 149 CB TYR A 13 11.659 18.361 18.965 1.00 0.00 C ATOM 150 CG TYR A 13 10.706 19.548 18.981 1.00 0.00 C ATOM 151 CD1 TYR A 13 10.977 20.633 19.842 1.00 0.00 C ATOM 152 CD2 TYR A 13 9.529 19.552 18.206 1.00 0.00 C ATOM 153 CE1 TYR A 13 10.086 21.718 19.918 1.00 0.00 C ATOM 154 CE2 TYR A 13 8.627 20.637 18.287 1.00 0.00 C ATOM 155 CZ TYR A 13 8.906 21.722 19.146 1.00 0.00 C ATOM 156 OH TYR A 13 8.052 22.774 19.255 1.00 0.00 O ATOM 0 H TYR A 13 13.620 17.584 16.829 1.00 0.00 H new ATOM 0 HA TYR A 13 13.303 19.737 18.773 1.00 0.00 H new ATOM 0 HB2 TYR A 13 11.258 17.601 18.295 1.00 0.00 H new ATOM 0 HB3 TYR A 13 11.688 17.923 19.963 1.00 0.00 H new ATOM 0 HD1 TYR A 13 11.873 20.630 20.445 1.00 0.00 H new ATOM 0 HD2 TYR A 13 9.315 18.723 17.548 1.00 0.00 H new ATOM 0 HE1 TYR A 13 10.306 22.551 20.570 1.00 0.00 H new ATOM 0 HE2 TYR A 13 7.725 20.636 17.692 1.00 0.00 H new ATOM 0 HH TYR A 13 7.285 22.635 18.661 1.00 0.00 H new ATOM 166 N ASP A 14 15.281 17.562 18.616 1.00 0.00 N ATOM 167 CA ASP A 14 16.352 16.715 19.144 1.00 0.00 C ATOM 168 C ASP A 14 15.820 15.486 19.895 1.00 0.00 C ATOM 169 O ASP A 14 14.808 14.915 19.476 1.00 0.00 O ATOM 170 CB ASP A 14 17.420 17.535 19.887 1.00 0.00 C ATOM 171 CG ASP A 14 16.993 17.954 21.290 1.00 0.00 C ATOM 172 OD1 ASP A 14 16.380 19.031 21.396 1.00 0.00 O ATOM 173 OD2 ASP A 14 17.320 17.211 22.256 1.00 0.00 O ATOM 0 H ASP A 14 15.460 17.890 17.667 1.00 0.00 H new ATOM 0 HA ASP A 14 16.884 16.283 18.296 1.00 0.00 H new ATOM 0 HB2 ASP A 14 18.336 16.949 19.954 1.00 0.00 H new ATOM 0 HB3 ASP A 14 17.654 18.426 19.305 1.00 0.00 H new ATOM 178 N THR A 15 16.596 14.953 20.838 1.00 0.00 N ATOM 179 CA THR A 15 16.189 13.757 21.567 1.00 0.00 C ATOM 180 C THR A 15 15.443 14.059 22.863 1.00 0.00 C ATOM 181 O THR A 15 14.492 13.335 23.154 1.00 0.00 O ATOM 182 CB THR A 15 17.376 12.804 21.729 1.00 0.00 C ATOM 183 OG1 THR A 15 17.772 12.418 20.431 1.00 0.00 O ATOM 184 CG2 THR A 15 17.061 11.508 22.475 1.00 0.00 C ATOM 0 H THR A 15 17.504 15.329 21.112 1.00 0.00 H new ATOM 0 HA THR A 15 15.444 13.236 20.966 1.00 0.00 H new ATOM 0 HB THR A 15 18.129 13.340 22.307 1.00 0.00 H new ATOM 0 HG1 THR A 15 17.261 12.928 19.768 1.00 0.00 H new ATOM 0 HG21 THR A 15 17.962 10.898 22.540 1.00 0.00 H new ATOM 0 HG22 THR A 15 16.708 11.743 23.479 1.00 0.00 H new ATOM 0 HG23 THR A 15 16.288 10.958 21.938 1.00 0.00 H new ATOM 189 N ILE A 16 15.886 15.014 23.683 1.00 0.00 N ATOM 190 CA ILE A 16 15.159 15.375 24.912 1.00 0.00 C ATOM 191 C ILE A 16 14.645 16.813 24.844 1.00 0.00 C ATOM 192 O ILE A 16 13.458 17.054 25.082 1.00 0.00 O ATOM 193 CB ILE A 16 16.027 15.093 26.165 1.00 0.00 C ATOM 194 CG1 ILE A 16 16.239 13.577 26.395 1.00 0.00 C ATOM 195 CG2 ILE A 16 15.458 15.738 27.445 1.00 0.00 C ATOM 196 CD1 ILE A 16 15.005 12.767 26.819 1.00 0.00 C ATOM 0 H ILE A 16 16.738 15.551 23.524 1.00 0.00 H new ATOM 0 HA ILE A 16 14.276 14.742 24.999 1.00 0.00 H new ATOM 0 HB ILE A 16 16.992 15.555 25.957 1.00 0.00 H new ATOM 0 HG12 ILE A 16 16.631 13.144 25.475 1.00 0.00 H new ATOM 0 HG13 ILE A 16 17.007 13.452 27.158 1.00 0.00 H new ATOM 0 HG21 ILE A 16 16.108 15.506 28.289 1.00 0.00 H new ATOM 0 HG22 ILE A 16 15.404 16.819 27.315 1.00 0.00 H new ATOM 0 HG23 ILE A 16 14.460 15.345 27.637 1.00 0.00 H new ATOM 0 HD11 ILE A 16 15.283 11.721 26.948 1.00 0.00 H new ATOM 0 HD12 ILE A 16 14.618 13.159 27.760 1.00 0.00 H new ATOM 0 HD13 ILE A 16 14.236 12.846 26.050 1.00 0.00 H new ATOM 200 N GLY A 17 15.538 17.770 24.630 1.00 0.00 N ATOM 201 CA GLY A 17 15.171 19.178 24.503 1.00 0.00 C ATOM 202 C GLY A 17 16.353 20.101 24.233 1.00 0.00 C ATOM 203 O GLY A 17 16.208 21.311 24.397 1.00 0.00 O ATOM 0 H GLY A 17 16.539 17.594 24.539 1.00 0.00 H new ATOM 0 HA2 GLY A 17 14.448 19.284 23.694 1.00 0.00 H new ATOM 0 HA3 GLY A 17 14.674 19.498 25.419 1.00 0.00 H new ATOM 207 N THR A 18 17.508 19.538 23.873 1.00 0.00 N ATOM 208 CA THR A 18 18.712 20.273 23.471 1.00 0.00 C ATOM 209 C THR A 18 19.703 19.365 22.749 1.00 0.00 C ATOM 210 O THR A 18 20.134 19.685 21.646 1.00 0.00 O ATOM 211 CB THR A 18 19.500 20.893 24.656 1.00 0.00 C ATOM 212 OG1 THR A 18 19.654 19.987 25.728 1.00 0.00 O ATOM 213 CG2 THR A 18 18.929 22.179 25.252 1.00 0.00 C ATOM 0 H THR A 18 17.637 18.526 23.852 1.00 0.00 H new ATOM 0 HA THR A 18 18.329 21.066 22.829 1.00 0.00 H new ATOM 0 HB THR A 18 20.450 21.138 24.181 1.00 0.00 H new ATOM 0 HG1 THR A 18 20.157 20.418 26.451 1.00 0.00 H new ATOM 0 HG21 THR A 18 19.566 22.515 26.071 1.00 0.00 H new ATOM 0 HG22 THR A 18 18.890 22.950 24.483 1.00 0.00 H new ATOM 0 HG23 THR A 18 17.923 21.991 25.628 1.00 0.00 H new ATOM 218 N CYS A 19 20.139 18.285 23.401 1.00 0.00 N ATOM 219 CA CYS A 19 21.221 17.416 22.941 1.00 0.00 C ATOM 220 C CYS A 19 21.337 16.198 23.861 1.00 0.00 C ATOM 221 O CYS A 19 21.072 16.304 25.060 1.00 0.00 O ATOM 222 CB CYS A 19 22.537 18.205 23.078 1.00 0.00 C ATOM 223 SG CYS A 19 24.043 17.509 22.334 1.00 0.00 S ATOM 0 H CYS A 19 19.737 17.984 24.289 1.00 0.00 H new ATOM 0 HA CYS A 19 21.027 17.099 21.916 1.00 0.00 H new ATOM 0 HB2 CYS A 19 22.379 19.193 22.645 1.00 0.00 H new ATOM 0 HB3 CYS A 19 22.728 18.350 24.141 1.00 0.00 H new ATOM 228 N VAL A 20 21.766 15.049 23.334 1.00 0.00 N ATOM 229 CA VAL A 20 21.983 13.829 24.130 1.00 0.00 C ATOM 230 C VAL A 20 23.203 13.088 23.602 1.00 0.00 C ATOM 231 O VAL A 20 23.456 13.068 22.409 1.00 0.00 O ATOM 232 CB VAL A 20 20.743 12.904 24.067 1.00 0.00 C ATOM 233 CG1 VAL A 20 20.934 11.581 24.825 1.00 0.00 C ATOM 234 CG2 VAL A 20 19.499 13.567 24.671 1.00 0.00 C ATOM 0 H VAL A 20 21.974 14.934 22.342 1.00 0.00 H new ATOM 0 HA VAL A 20 22.147 14.115 25.169 1.00 0.00 H new ATOM 0 HB VAL A 20 20.612 12.710 23.002 1.00 0.00 H new ATOM 0 HG11 VAL A 20 20.029 10.980 24.741 1.00 0.00 H new ATOM 0 HG12 VAL A 20 21.774 11.034 24.396 1.00 0.00 H new ATOM 0 HG13 VAL A 20 21.135 11.789 25.876 1.00 0.00 H new ATOM 0 HG21 VAL A 20 18.654 12.882 24.605 1.00 0.00 H new ATOM 0 HG22 VAL A 20 19.688 13.811 25.716 1.00 0.00 H new ATOM 0 HG23 VAL A 20 19.270 14.480 24.121 1.00 0.00 H new ATOM 238 N ASP A 21 23.998 12.473 24.474 1.00 0.00 N ATOM 239 CA ASP A 21 25.215 11.736 24.091 1.00 0.00 C ATOM 240 C ASP A 21 26.169 12.573 23.225 1.00 0.00 C ATOM 241 O ASP A 21 26.873 12.055 22.347 1.00 0.00 O ATOM 242 CB ASP A 21 24.874 10.377 23.448 1.00 0.00 C ATOM 243 CG ASP A 21 24.222 9.365 24.384 1.00 0.00 C ATOM 244 OD1 ASP A 21 24.060 9.647 25.592 1.00 0.00 O ATOM 245 OD2 ASP A 21 23.943 8.253 23.886 1.00 0.00 O ATOM 0 H ASP A 21 23.820 12.468 25.478 1.00 0.00 H new ATOM 0 HA ASP A 21 25.760 11.527 25.012 1.00 0.00 H new ATOM 0 HB2 ASP A 21 24.207 10.549 22.603 1.00 0.00 H new ATOM 0 HB3 ASP A 21 25.790 9.942 23.048 1.00 0.00 H new ATOM 250 N GLY A 22 26.153 13.891 23.442 1.00 0.00 N ATOM 251 CA GLY A 22 26.958 14.829 22.679 1.00 0.00 C ATOM 252 C GLY A 22 26.598 14.858 21.196 1.00 0.00 C ATOM 253 O GLY A 22 27.397 15.351 20.411 1.00 0.00 O ATOM 0 H GLY A 22 25.576 14.333 24.158 1.00 0.00 H new ATOM 0 HA2 GLY A 22 26.834 15.828 23.096 1.00 0.00 H new ATOM 0 HA3 GLY A 22 28.011 14.567 22.786 1.00 0.00 H new ATOM 257 N LYS A 23 25.408 14.402 20.804 1.00 0.00 N ATOM 258 CA LYS A 23 24.932 14.372 19.421 1.00 0.00 C ATOM 259 C LYS A 23 23.455 14.762 19.377 1.00 0.00 C ATOM 260 O LYS A 23 22.653 14.408 20.232 1.00 0.00 O ATOM 261 CB LYS A 23 25.187 12.982 18.798 1.00 0.00 C ATOM 262 CG LYS A 23 24.394 11.835 19.457 1.00 0.00 C ATOM 263 CD LYS A 23 24.649 10.458 18.826 1.00 0.00 C ATOM 264 CE LYS A 23 26.074 9.925 19.028 1.00 0.00 C ATOM 265 NZ LYS A 23 26.409 9.733 20.458 1.00 0.00 N ATOM 0 H LYS A 23 24.725 14.030 21.464 1.00 0.00 H new ATOM 0 HA LYS A 23 25.485 15.098 18.825 1.00 0.00 H new ATOM 0 HB2 LYS A 23 24.935 13.020 17.738 1.00 0.00 H new ATOM 0 HB3 LYS A 23 26.251 12.757 18.864 1.00 0.00 H new ATOM 0 HG2 LYS A 23 24.650 11.791 20.516 1.00 0.00 H new ATOM 0 HG3 LYS A 23 23.329 12.060 19.395 1.00 0.00 H new ATOM 0 HD2 LYS A 23 23.943 9.742 19.247 1.00 0.00 H new ATOM 0 HD3 LYS A 23 24.444 10.518 17.757 1.00 0.00 H new ATOM 0 HE2 LYS A 23 26.182 8.976 18.502 1.00 0.00 H new ATOM 0 HE3 LYS A 23 26.785 10.620 18.581 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 27.282 9.173 20.538 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 26.549 10.660 20.909 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 25.631 9.231 20.932 1.00 0.00 H new ATOM 279 N CYS A 24 23.086 15.587 18.415 1.00 0.00 N ATOM 280 CA CYS A 24 21.691 15.976 18.243 1.00 0.00 C ATOM 281 C CYS A 24 21.002 14.991 17.296 1.00 0.00 C ATOM 282 O CYS A 24 21.573 14.638 16.267 1.00 0.00 O ATOM 283 CB CYS A 24 21.651 17.414 17.713 1.00 0.00 C ATOM 284 SG CYS A 24 20.673 18.499 18.768 1.00 0.00 S ATOM 0 H CYS A 24 23.728 16.002 17.740 1.00 0.00 H new ATOM 0 HA CYS A 24 21.153 15.945 19.191 1.00 0.00 H new ATOM 0 HB2 CYS A 24 22.667 17.801 17.639 1.00 0.00 H new ATOM 0 HB3 CYS A 24 21.235 17.417 16.706 1.00 0.00 H new ATOM 289 N LYS A 25 19.760 14.593 17.592 1.00 0.00 N ATOM 290 CA LYS A 25 19.010 13.648 16.742 1.00 0.00 C ATOM 291 C LYS A 25 17.517 13.921 16.819 1.00 0.00 C ATOM 292 O LYS A 25 16.956 13.786 17.894 1.00 0.00 O ATOM 293 CB LYS A 25 19.352 12.193 17.169 1.00 0.00 C ATOM 294 CG LYS A 25 19.118 11.094 16.101 1.00 0.00 C ATOM 295 CD LYS A 25 18.044 10.033 16.439 1.00 0.00 C ATOM 296 CE LYS A 25 16.644 10.600 16.195 1.00 0.00 C ATOM 297 NZ LYS A 25 15.512 9.644 16.336 1.00 0.00 N ATOM 0 H LYS A 25 19.247 14.909 18.415 1.00 0.00 H new ATOM 0 HA LYS A 25 19.304 13.782 15.701 1.00 0.00 H new ATOM 0 HB2 LYS A 25 20.399 12.161 17.470 1.00 0.00 H new ATOM 0 HB3 LYS A 25 18.760 11.946 18.050 1.00 0.00 H new ATOM 0 HG2 LYS A 25 18.839 11.579 15.166 1.00 0.00 H new ATOM 0 HG3 LYS A 25 20.063 10.581 15.924 1.00 0.00 H new ATOM 0 HD2 LYS A 25 18.196 9.144 15.827 1.00 0.00 H new ATOM 0 HD3 LYS A 25 18.143 9.724 17.480 1.00 0.00 H new ATOM 0 HE2 LYS A 25 16.483 11.425 16.889 1.00 0.00 H new ATOM 0 HE3 LYS A 25 16.615 11.019 15.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 14.617 10.133 16.132 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 15.637 8.857 15.667 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 15.490 9.273 17.307 1.00 0.00 H new ATOM 311 N CYS A 26 16.885 14.264 15.695 1.00 0.00 N ATOM 312 CA CYS A 26 15.448 14.571 15.628 1.00 0.00 C ATOM 313 C CYS A 26 14.595 13.334 15.884 1.00 0.00 C ATOM 314 O CYS A 26 14.837 12.336 15.220 1.00 0.00 O ATOM 315 CB CYS A 26 15.088 15.147 14.245 1.00 0.00 C ATOM 316 SG CYS A 26 13.309 15.096 13.835 1.00 0.00 S ATOM 0 H CYS A 26 17.358 14.338 14.794 1.00 0.00 H new ATOM 0 HA CYS A 26 15.239 15.306 16.406 1.00 0.00 H new ATOM 0 HB2 CYS A 26 15.428 16.182 14.198 1.00 0.00 H new ATOM 0 HB3 CYS A 26 15.638 14.596 13.483 1.00 0.00 H new ATOM 321 N MET A 27 13.565 13.469 16.729 1.00 0.00 N ATOM 322 CA MET A 27 12.610 12.410 17.078 1.00 0.00 C ATOM 323 C MET A 27 12.231 11.513 15.898 1.00 0.00 C ATOM 324 O MET A 27 12.785 10.386 15.896 1.00 0.00 O ATOM 325 CB MET A 27 11.371 12.996 17.778 1.00 0.00 C ATOM 326 CG MET A 27 11.715 13.883 18.983 1.00 0.00 C ATOM 327 SD MET A 27 10.311 14.215 20.086 1.00 0.00 S ATOM 328 CE MET A 27 10.623 12.942 21.338 1.00 0.00 C ATOM 0 H MET A 27 13.367 14.349 17.205 1.00 0.00 H new ATOM 0 HA MET A 27 13.121 11.754 17.783 1.00 0.00 H new ATOM 0 HB2 MET A 27 10.798 13.580 17.058 1.00 0.00 H new ATOM 0 HB3 MET A 27 10.729 12.179 18.109 1.00 0.00 H new ATOM 0 HG2 MET A 27 12.509 13.405 19.557 1.00 0.00 H new ATOM 0 HG3 MET A 27 12.111 14.832 18.621 1.00 0.00 H new ATOM 0 HE1 MET A 27 9.853 12.992 22.108 1.00 0.00 H new ATOM 0 HE2 MET A 27 10.604 11.958 20.869 1.00 0.00 H new ATOM 0 HE3 MET A 27 11.600 13.109 21.791 1.00 0.00 H new