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= 1.22 (180deg=0.551) USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.409 USER MOD Single : A 5 HIS : no HD1:sc= -0.402 K(o=-0.4,f=-3.6) USER MOD Single : A 9 THR OG1 : rot 73:sc= 1.27 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= -0.0508 USER MOD Single : A 18 THR OG1 : rot -8:sc= 0.835 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 -173:sc= 0 (180deg=-0.0329) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 29.101 18.415 21.821 1.00 0.00 N ATOM 2 CA ALA A 1 29.333 19.101 20.536 1.00 0.00 C ATOM 3 C ALA A 1 28.328 20.218 20.266 1.00 0.00 C ATOM 4 O ALA A 1 28.650 21.120 19.507 1.00 0.00 O ATOM 5 CB ALA A 1 29.439 18.134 19.348 1.00 0.00 C ATOM 0 H1 ALA A 1 29.983 17.965 22.138 1.00 0.00 H new ATOM 0 H2 ALA A 1 28.790 19.107 22.533 1.00 0.00 H new ATOM 0 H3 ALA A 1 28.366 17.689 21.699 1.00 0.00 H new ATOM 0 HA ALA A 1 30.309 19.576 20.640 1.00 0.00 H new ATOM 0 HB1 ALA A 1 29.610 18.700 18.432 1.00 0.00 H new ATOM 0 HB2 ALA A 1 30.270 17.448 19.511 1.00 0.00 H new ATOM 0 HB3 ALA A 1 28.513 17.567 19.257 1.00 0.00 H new ATOM 13 N CYS A 2 27.166 20.245 20.931 1.00 0.00 N ATOM 14 CA CYS A 2 26.179 21.307 20.726 1.00 0.00 C ATOM 15 C CYS A 2 26.437 22.503 21.648 1.00 0.00 C ATOM 16 O CYS A 2 26.320 22.367 22.870 1.00 0.00 O ATOM 17 CB CYS A 2 24.744 20.785 20.940 1.00 0.00 C ATOM 18 SG CYS A 2 24.409 18.999 20.888 1.00 0.00 S ATOM 0 H CYS A 2 26.888 19.542 21.616 1.00 0.00 H new ATOM 0 HA CYS A 2 26.282 21.639 19.693 1.00 0.00 H new ATOM 0 HB2 CYS A 2 24.408 21.150 21.911 1.00 0.00 H new ATOM 0 HB3 CYS A 2 24.112 21.255 20.186 1.00 0.00 H new ATOM 23 N VAL A 3 26.751 23.667 21.076 1.00 0.00 N ATOM 24 CA VAL A 3 26.975 24.881 21.876 1.00 0.00 C ATOM 25 C VAL A 3 25.660 25.466 22.389 1.00 0.00 C ATOM 26 O VAL A 3 25.632 25.997 23.502 1.00 0.00 O ATOM 27 CB VAL A 3 27.826 25.927 21.120 1.00 0.00 C ATOM 28 CG1 VAL A 3 28.098 27.184 21.956 1.00 0.00 C ATOM 29 CG2 VAL A 3 29.197 25.343 20.746 1.00 0.00 C ATOM 0 H VAL A 3 26.856 23.798 20.070 1.00 0.00 H new ATOM 0 HA VAL A 3 27.555 24.587 22.751 1.00 0.00 H new ATOM 0 HB VAL A 3 27.246 26.192 20.236 1.00 0.00 H new ATOM 0 HG11 VAL A 3 28.699 27.884 21.376 1.00 0.00 H new ATOM 0 HG12 VAL A 3 27.152 27.654 22.224 1.00 0.00 H new ATOM 0 HG13 VAL A 3 28.636 26.908 22.863 1.00 0.00 H new ATOM 0 HG21 VAL A 3 29.780 26.095 20.215 1.00 0.00 H new ATOM 0 HG22 VAL A 3 29.726 25.047 21.652 1.00 0.00 H new ATOM 0 HG23 VAL A 3 29.059 24.472 20.106 1.00 0.00 H new ATOM 33 N THR A 4 24.571 25.373 21.620 1.00 0.00 N ATOM 34 CA THR A 4 23.235 25.849 22.024 1.00 0.00 C ATOM 35 C THR A 4 22.169 25.435 21.009 1.00 0.00 C ATOM 36 O THR A 4 22.469 24.753 20.034 1.00 0.00 O ATOM 37 CB THR A 4 23.143 27.392 22.234 1.00 0.00 C ATOM 38 OG1 THR A 4 24.370 28.076 22.296 1.00 0.00 O ATOM 39 CG2 THR A 4 22.430 27.720 23.546 1.00 0.00 C ATOM 0 H THR A 4 24.588 24.961 20.687 1.00 0.00 H new ATOM 0 HA THR A 4 23.055 25.374 22.988 1.00 0.00 H new ATOM 0 HB THR A 4 22.605 27.725 21.346 1.00 0.00 H new ATOM 0 HG1 THR A 4 24.205 29.033 22.427 1.00 0.00 H new ATOM 0 HG21 THR A 4 22.378 28.802 23.671 1.00 0.00 H new ATOM 0 HG22 THR A 4 21.421 27.308 23.525 1.00 0.00 H new ATOM 0 HG23 THR A 4 22.982 27.285 24.379 1.00 0.00 H new ATOM 44 N HIS A 5 20.925 25.870 21.218 1.00 0.00 N ATOM 45 CA HIS A 5 19.809 25.684 20.287 1.00 0.00 C ATOM 46 C HIS A 5 20.181 26.061 18.849 1.00 0.00 C ATOM 47 O HIS A 5 19.789 25.374 17.910 1.00 0.00 O ATOM 48 CB HIS A 5 18.619 26.546 20.761 1.00 0.00 C ATOM 49 CG HIS A 5 18.897 28.042 20.768 1.00 0.00 C ATOM 50 ND1 HIS A 5 19.985 28.652 21.391 1.00 0.00 N ATOM 51 CD2 HIS A 5 18.170 28.992 20.121 1.00 0.00 C ATOM 52 CE1 HIS A 5 19.867 29.964 21.119 1.00 0.00 C ATOM 53 NE2 HIS A 5 18.804 30.204 20.355 1.00 0.00 N ATOM 0 H HIS A 5 20.658 26.375 22.063 1.00 0.00 H new ATOM 0 HA HIS A 5 19.544 24.627 20.282 1.00 0.00 H new ATOM 0 HB2 HIS A 5 17.763 26.350 20.116 1.00 0.00 H new ATOM 0 HB3 HIS A 5 18.338 26.235 21.767 1.00 0.00 H new ATOM 0 HD2 HIS A 5 17.274 28.834 19.539 1.00 0.00 H new ATOM 0 HE1 HIS A 5 20.547 30.724 21.475 1.00 0.00 H new ATOM 0 HE2 HIS A 5 18.508 31.115 20.004 1.00 0.00 H new ATOM 61 N GLU A 6 20.937 27.148 18.690 1.00 0.00 N ATOM 62 CA GLU A 6 21.426 27.656 17.407 1.00 0.00 C ATOM 63 C GLU A 6 22.279 26.614 16.667 1.00 0.00 C ATOM 64 O GLU A 6 22.148 26.459 15.447 1.00 0.00 O ATOM 65 CB GLU A 6 22.181 28.967 17.711 1.00 0.00 C ATOM 66 CG GLU A 6 22.830 29.690 16.521 1.00 0.00 C ATOM 67 CD GLU A 6 24.346 29.480 16.495 1.00 0.00 C ATOM 68 OE1 GLU A 6 25.097 30.018 17.336 1.00 0.00 O ATOM 69 OE2 GLU A 6 24.844 28.666 15.689 1.00 0.00 O ATOM 0 H GLU A 6 21.237 27.720 19.480 1.00 0.00 H new ATOM 0 HA GLU A 6 20.603 27.859 16.722 1.00 0.00 H new ATOM 0 HB2 GLU A 6 21.484 29.657 18.187 1.00 0.00 H new ATOM 0 HB3 GLU A 6 22.961 28.748 18.440 1.00 0.00 H new ATOM 0 HG2 GLU A 6 22.395 29.324 15.591 1.00 0.00 H new ATOM 0 HG3 GLU A 6 22.610 30.756 16.578 1.00 0.00 H new ATOM 76 N ASP A 7 23.104 25.850 17.392 1.00 0.00 N ATOM 77 CA ASP A 7 23.906 24.761 16.809 1.00 0.00 C ATOM 78 C ASP A 7 23.022 23.635 16.268 1.00 0.00 C ATOM 79 O ASP A 7 23.451 22.854 15.421 1.00 0.00 O ATOM 80 CB ASP A 7 24.907 24.166 17.815 1.00 0.00 C ATOM 81 CG ASP A 7 26.204 24.956 17.954 1.00 0.00 C ATOM 82 OD1 ASP A 7 26.192 26.201 17.773 1.00 0.00 O ATOM 83 OD2 ASP A 7 27.219 24.323 18.285 1.00 0.00 O ATOM 0 H ASP A 7 23.236 25.966 18.397 1.00 0.00 H new ATOM 0 HA ASP A 7 24.462 25.213 15.988 1.00 0.00 H new ATOM 0 HB2 ASP A 7 24.428 24.103 18.792 1.00 0.00 H new ATOM 0 HB3 ASP A 7 25.147 23.147 17.511 1.00 0.00 H new ATOM 88 N CYS A 8 21.765 23.596 16.703 1.00 0.00 N ATOM 89 CA CYS A 8 20.784 22.589 16.342 1.00 0.00 C ATOM 90 C CYS A 8 19.605 23.239 15.603 1.00 0.00 C ATOM 91 O CYS A 8 18.455 22.803 15.720 1.00 0.00 O ATOM 92 CB CYS A 8 20.393 21.851 17.635 1.00 0.00 C ATOM 93 SG CYS A 8 21.811 21.221 18.578 1.00 0.00 S ATOM 0 H CYS A 8 21.392 24.297 17.343 1.00 0.00 H new ATOM 0 HA CYS A 8 21.182 21.854 15.642 1.00 0.00 H new ATOM 0 HB2 CYS A 8 19.819 22.527 18.269 1.00 0.00 H new ATOM 0 HB3 CYS A 8 19.738 21.018 17.382 1.00 0.00 H new ATOM 98 N THR A 9 19.869 24.316 14.851 1.00 0.00 N ATOM 99 CA THR A 9 18.853 25.021 14.055 1.00 0.00 C ATOM 100 C THR A 9 18.087 24.036 13.175 1.00 0.00 C ATOM 101 O THR A 9 16.859 24.044 13.206 1.00 0.00 O ATOM 102 CB THR A 9 19.485 26.153 13.224 1.00 0.00 C ATOM 103 OG1 THR A 9 19.914 27.169 14.099 1.00 0.00 O ATOM 104 CG2 THR A 9 18.501 26.822 12.264 1.00 0.00 C ATOM 0 H THR A 9 20.800 24.726 14.777 1.00 0.00 H new ATOM 0 HA THR A 9 18.141 25.484 14.738 1.00 0.00 H new ATOM 0 HB THR A 9 20.291 25.696 12.650 1.00 0.00 H new ATOM 0 HG1 THR A 9 20.713 26.870 14.581 1.00 0.00 H new ATOM 0 HG21 THR A 9 19.012 27.610 11.710 1.00 0.00 H new ATOM 0 HG22 THR A 9 18.113 26.081 11.566 1.00 0.00 H new ATOM 0 HG23 THR A 9 17.676 27.253 12.831 1.00 0.00 H new ATOM 109 N LEU A 10 18.790 23.095 12.536 1.00 0.00 N ATOM 110 CA LEU A 10 18.184 22.057 11.699 1.00 0.00 C ATOM 111 C LEU A 10 17.306 21.084 12.491 1.00 0.00 C ATOM 112 O LEU A 10 16.292 20.621 11.972 1.00 0.00 O ATOM 113 CB LEU A 10 19.316 21.341 10.930 1.00 0.00 C ATOM 114 CG LEU A 10 18.853 20.264 9.920 1.00 0.00 C ATOM 115 CD1 LEU A 10 19.873 20.143 8.789 1.00 0.00 C ATOM 116 CD2 LEU A 10 18.734 18.865 10.533 1.00 0.00 C ATOM 0 H LEU A 10 19.807 23.033 12.587 1.00 0.00 H new ATOM 0 HA LEU A 10 17.498 22.524 10.992 1.00 0.00 H new ATOM 0 HB2 LEU A 10 19.899 22.090 10.395 1.00 0.00 H new ATOM 0 HB3 LEU A 10 19.984 20.874 11.653 1.00 0.00 H new ATOM 0 HG LEU A 10 17.872 20.591 9.575 1.00 0.00 H new ATOM 0 HD11 LEU A 10 19.542 19.383 8.081 1.00 0.00 H new ATOM 0 HD12 LEU A 10 19.964 21.101 8.277 1.00 0.00 H new ATOM 0 HD13 LEU A 10 20.841 19.858 9.201 1.00 0.00 H new ATOM 0 HD21 LEU A 10 18.405 18.160 9.769 1.00 0.00 H new ATOM 0 HD22 LEU A 10 19.704 18.554 10.921 1.00 0.00 H new ATOM 0 HD23 LEU A 10 18.008 18.884 11.346 1.00 0.00 H new ATOM 122 N LEU A 11 17.695 20.751 13.726 1.00 0.00 N ATOM 123 CA LEU A 11 16.956 19.775 14.517 1.00 0.00 C ATOM 124 C LEU A 11 15.603 20.335 14.956 1.00 0.00 C ATOM 125 O LEU A 11 15.508 21.471 15.412 1.00 0.00 O ATOM 126 CB LEU A 11 17.783 19.230 15.697 1.00 0.00 C ATOM 127 CG LEU A 11 18.982 18.315 15.353 1.00 0.00 C ATOM 128 CD1 LEU A 11 18.677 17.262 14.290 1.00 0.00 C ATOM 129 CD2 LEU A 11 20.234 19.064 14.901 1.00 0.00 C ATOM 0 H LEU A 11 18.513 21.143 14.193 1.00 0.00 H new ATOM 0 HA LEU A 11 16.756 18.917 13.875 1.00 0.00 H new ATOM 0 HB2 LEU A 11 18.158 20.079 16.268 1.00 0.00 H new ATOM 0 HB3 LEU A 11 17.112 18.676 16.353 1.00 0.00 H new ATOM 0 HG LEU A 11 19.175 17.828 16.309 1.00 0.00 H new ATOM 0 HD11 LEU A 11 19.568 16.662 14.106 1.00 0.00 H new ATOM 0 HD12 LEU A 11 17.871 16.617 14.638 1.00 0.00 H new ATOM 0 HD13 LEU A 11 18.374 17.755 13.366 1.00 0.00 H new ATOM 0 HD21 LEU A 11 21.026 18.349 14.680 1.00 0.00 H new ATOM 0 HD22 LEU A 11 20.008 19.643 14.006 1.00 0.00 H new ATOM 0 HD23 LEU A 11 20.563 19.735 15.694 1.00 0.00 H new ATOM 135 N CYS A 12 14.581 19.486 14.908 1.00 0.00 N ATOM 136 CA CYS A 12 13.200 19.877 15.169 1.00 0.00 C ATOM 137 C CYS A 12 12.990 20.309 16.628 1.00 0.00 C ATOM 138 O CYS A 12 12.603 21.453 16.874 1.00 0.00 O ATOM 139 CB CYS A 12 12.258 18.729 14.755 1.00 0.00 C ATOM 140 SG CYS A 12 12.883 17.596 13.472 1.00 0.00 S ATOM 0 H CYS A 12 14.690 18.497 14.684 1.00 0.00 H new ATOM 0 HA CYS A 12 12.962 20.754 14.567 1.00 0.00 H new ATOM 0 HB2 CYS A 12 12.021 18.143 15.643 1.00 0.00 H new ATOM 0 HB3 CYS A 12 11.323 19.164 14.402 1.00 0.00 H new ATOM 145 N TYR A 13 13.313 19.417 17.572 1.00 0.00 N ATOM 146 CA TYR A 13 13.216 19.685 19.012 1.00 0.00 C ATOM 147 C TYR A 13 14.297 18.966 19.830 1.00 0.00 C ATOM 148 O TYR A 13 14.163 18.835 21.042 1.00 0.00 O ATOM 149 CB TYR A 13 11.776 19.411 19.515 1.00 0.00 C ATOM 150 CG TYR A 13 10.847 20.617 19.459 1.00 0.00 C ATOM 151 CD1 TYR A 13 11.249 21.835 20.049 1.00 0.00 C ATOM 152 CD2 TYR A 13 9.571 20.522 18.865 1.00 0.00 C ATOM 153 CE1 TYR A 13 10.407 22.960 20.003 1.00 0.00 C ATOM 154 CE2 TYR A 13 8.707 21.638 18.852 1.00 0.00 C ATOM 155 CZ TYR A 13 9.133 22.863 19.413 1.00 0.00 C ATOM 156 OH TYR A 13 8.336 23.965 19.392 1.00 0.00 O ATOM 0 H TYR A 13 13.652 18.480 17.356 1.00 0.00 H new ATOM 0 HA TYR A 13 13.419 20.744 19.170 1.00 0.00 H new ATOM 0 HB2 TYR A 13 11.343 18.607 18.919 1.00 0.00 H new ATOM 0 HB3 TYR A 13 11.826 19.054 20.544 1.00 0.00 H new ATOM 0 HD1 TYR A 13 12.209 21.903 20.539 1.00 0.00 H new ATOM 0 HD2 TYR A 13 9.254 19.591 18.418 1.00 0.00 H new ATOM 0 HE1 TYR A 13 10.738 23.899 20.421 1.00 0.00 H new ATOM 0 HE2 TYR A 13 7.723 21.556 18.414 1.00 0.00 H new ATOM 0 HH TYR A 13 7.488 23.747 18.952 1.00 0.00 H new ATOM 166 N ASP A 14 15.385 18.559 19.163 1.00 0.00 N ATOM 167 CA ASP A 14 16.462 17.764 19.760 1.00 0.00 C ATOM 168 C ASP A 14 15.924 16.601 20.606 1.00 0.00 C ATOM 169 O ASP A 14 14.825 16.102 20.338 1.00 0.00 O ATOM 170 CB ASP A 14 17.583 18.615 20.411 1.00 0.00 C ATOM 171 CG ASP A 14 17.375 19.074 21.867 1.00 0.00 C ATOM 172 OD1 ASP A 14 17.766 18.310 22.807 1.00 0.00 O ATOM 173 OD2 ASP A 14 16.935 20.210 22.055 1.00 0.00 O ATOM 0 H ASP A 14 15.542 18.777 18.179 1.00 0.00 H new ATOM 0 HA ASP A 14 16.990 17.278 18.939 1.00 0.00 H new ATOM 0 HB2 ASP A 14 18.508 18.041 20.369 1.00 0.00 H new ATOM 0 HB3 ASP A 14 17.731 19.503 19.796 1.00 0.00 H new ATOM 178 N THR A 15 16.742 16.073 21.514 1.00 0.00 N ATOM 179 CA THR A 15 16.319 14.944 22.335 1.00 0.00 C ATOM 180 C THR A 15 15.677 15.381 23.644 1.00 0.00 C ATOM 181 O THR A 15 14.617 14.855 23.986 1.00 0.00 O ATOM 182 CB THR A 15 17.448 13.943 22.569 1.00 0.00 C ATOM 183 OG1 THR A 15 18.110 13.699 21.352 1.00 0.00 O ATOM 184 CG2 THR A 15 16.917 12.597 23.068 1.00 0.00 C ATOM 0 H THR A 15 17.689 16.404 21.698 1.00 0.00 H new ATOM 0 HA THR A 15 15.547 14.429 21.763 1.00 0.00 H new ATOM 0 HB THR A 15 18.114 14.373 23.318 1.00 0.00 H new ATOM 0 HG1 THR A 15 18.837 13.058 21.498 1.00 0.00 H new ATOM 0 HG21 THR A 15 17.750 11.912 23.223 1.00 0.00 H new ATOM 0 HG22 THR A 15 16.387 12.741 24.009 1.00 0.00 H new ATOM 0 HG23 THR A 15 16.235 12.178 22.328 1.00 0.00 H new ATOM 189 N ILE A 16 16.320 16.258 24.416 1.00 0.00 N ATOM 190 CA ILE A 16 15.782 16.704 25.709 1.00 0.00 C ATOM 191 C ILE A 16 15.301 18.154 25.624 1.00 0.00 C ATOM 192 O ILE A 16 14.146 18.439 25.962 1.00 0.00 O ATOM 193 CB ILE A 16 16.842 16.497 26.823 1.00 0.00 C ATOM 194 CG1 ILE A 16 17.360 15.039 26.922 1.00 0.00 C ATOM 195 CG2 ILE A 16 16.311 16.960 28.194 1.00 0.00 C ATOM 196 CD1 ILE A 16 16.303 13.968 27.230 1.00 0.00 C ATOM 0 H ILE A 16 17.217 16.677 24.170 1.00 0.00 H new ATOM 0 HA ILE A 16 14.912 16.099 25.966 1.00 0.00 H new ATOM 0 HB ILE A 16 17.691 17.117 26.535 1.00 0.00 H new ATOM 0 HG12 ILE A 16 17.845 14.782 25.980 1.00 0.00 H new ATOM 0 HG13 ILE A 16 18.126 14.998 27.696 1.00 0.00 H new ATOM 0 HG21 ILE A 16 17.077 16.802 28.953 1.00 0.00 H new ATOM 0 HG22 ILE A 16 16.059 18.020 28.148 1.00 0.00 H new ATOM 0 HG23 ILE A 16 15.421 16.386 28.452 1.00 0.00 H new ATOM 0 HD11 ILE A 16 16.780 12.989 27.275 1.00 0.00 H new ATOM 0 HD12 ILE A 16 15.832 14.187 28.188 1.00 0.00 H new ATOM 0 HD13 ILE A 16 15.546 13.967 26.445 1.00 0.00 H new ATOM 200 N GLY A 17 16.198 19.065 25.258 1.00 0.00 N ATOM 201 CA GLY A 17 15.856 20.475 25.105 1.00 0.00 C ATOM 202 C GLY A 17 17.005 21.368 24.660 1.00 0.00 C ATOM 203 O GLY A 17 16.794 22.561 24.432 1.00 0.00 O ATOM 0 H GLY A 17 17.175 18.849 25.060 1.00 0.00 H new ATOM 0 HA2 GLY A 17 15.046 20.561 24.380 1.00 0.00 H new ATOM 0 HA3 GLY A 17 15.473 20.846 26.056 1.00 0.00 H new ATOM 207 N THR A 18 18.247 20.885 24.718 1.00 0.00 N ATOM 208 CA THR A 18 19.365 21.611 24.109 1.00 0.00 C ATOM 209 C THR A 18 20.349 20.666 23.432 1.00 0.00 C ATOM 210 O THR A 18 20.837 20.979 22.350 1.00 0.00 O ATOM 211 CB THR A 18 20.043 22.561 25.112 1.00 0.00 C ATOM 212 OG1 THR A 18 19.076 23.426 25.671 1.00 0.00 O ATOM 213 CG2 THR A 18 21.101 23.457 24.469 1.00 0.00 C ATOM 0 H THR A 18 18.503 20.009 25.172 1.00 0.00 H new ATOM 0 HA THR A 18 18.955 22.242 23.321 1.00 0.00 H new ATOM 0 HB THR A 18 20.519 21.922 25.856 1.00 0.00 H new ATOM 0 HG1 THR A 18 18.225 23.315 25.198 1.00 0.00 H new ATOM 0 HG21 THR A 18 21.541 24.103 25.229 1.00 0.00 H new ATOM 0 HG22 THR A 18 21.880 22.838 24.023 1.00 0.00 H new ATOM 0 HG23 THR A 18 20.638 24.070 23.696 1.00 0.00 H new ATOM 218 N CYS A 19 20.698 19.545 24.063 1.00 0.00 N ATOM 219 CA CYS A 19 21.662 18.575 23.541 1.00 0.00 C ATOM 220 C CYS A 19 21.659 17.345 24.453 1.00 0.00 C ATOM 221 O CYS A 19 21.346 17.466 25.640 1.00 0.00 O ATOM 222 CB CYS A 19 23.065 19.220 23.633 1.00 0.00 C ATOM 223 SG CYS A 19 24.489 18.410 22.841 1.00 0.00 S ATOM 0 H CYS A 19 20.311 19.280 24.969 1.00 0.00 H new ATOM 0 HA CYS A 19 21.413 18.295 22.517 1.00 0.00 H new ATOM 0 HB2 CYS A 19 22.989 20.224 23.215 1.00 0.00 H new ATOM 0 HB3 CYS A 19 23.302 19.332 24.691 1.00 0.00 H new ATOM 228 N VAL A 20 22.000 16.170 23.930 1.00 0.00 N ATOM 229 CA VAL A 20 22.205 14.968 24.750 1.00 0.00 C ATOM 230 C VAL A 20 23.376 14.191 24.191 1.00 0.00 C ATOM 231 O VAL A 20 23.652 14.277 23.005 1.00 0.00 O ATOM 232 CB VAL A 20 20.928 14.103 24.819 1.00 0.00 C ATOM 233 CG1 VAL A 20 20.716 13.208 23.591 1.00 0.00 C ATOM 234 CG2 VAL A 20 20.915 13.219 26.072 1.00 0.00 C ATOM 0 H VAL A 20 22.143 16.019 22.931 1.00 0.00 H new ATOM 0 HA VAL A 20 22.428 15.265 25.775 1.00 0.00 H new ATOM 0 HB VAL A 20 20.111 14.823 24.853 1.00 0.00 H new ATOM 0 HG11 VAL A 20 19.799 12.632 23.715 1.00 0.00 H new ATOM 0 HG12 VAL A 20 20.637 13.828 22.698 1.00 0.00 H new ATOM 0 HG13 VAL A 20 21.561 12.527 23.487 1.00 0.00 H new ATOM 0 HG21 VAL A 20 20.002 12.624 26.088 1.00 0.00 H new ATOM 0 HG22 VAL A 20 21.780 12.556 26.059 1.00 0.00 H new ATOM 0 HG23 VAL A 20 20.954 13.848 26.961 1.00 0.00 H new ATOM 238 N ASP A 21 24.118 13.479 25.032 1.00 0.00 N ATOM 239 CA ASP A 21 25.279 12.683 24.604 1.00 0.00 C ATOM 240 C ASP A 21 26.331 13.504 23.830 1.00 0.00 C ATOM 241 O ASP A 21 27.199 12.950 23.147 1.00 0.00 O ATOM 242 CB ASP A 21 24.800 11.442 23.814 1.00 0.00 C ATOM 243 CG ASP A 21 24.061 10.396 24.642 1.00 0.00 C ATOM 244 OD1 ASP A 21 23.815 10.612 25.838 1.00 0.00 O ATOM 245 OD2 ASP A 21 23.856 9.287 24.077 1.00 0.00 O ATOM 0 H ASP A 21 23.936 13.433 26.035 1.00 0.00 H new ATOM 0 HA ASP A 21 25.797 12.346 25.502 1.00 0.00 H new ATOM 0 HB2 ASP A 21 24.146 11.774 23.008 1.00 0.00 H new ATOM 0 HB3 ASP A 21 25.665 10.970 23.349 1.00 0.00 H new ATOM 250 N GLY A 22 26.291 14.831 23.966 1.00 0.00 N ATOM 251 CA GLY A 22 27.129 15.726 23.190 1.00 0.00 C ATOM 252 C GLY A 22 26.744 15.792 21.710 1.00 0.00 C ATOM 253 O GLY A 22 27.491 16.391 20.941 1.00 0.00 O ATOM 0 H GLY A 22 25.672 15.309 24.621 1.00 0.00 H new ATOM 0 HA2 GLY A 22 27.071 16.727 23.617 1.00 0.00 H new ATOM 0 HA3 GLY A 22 28.167 15.403 23.273 1.00 0.00 H new ATOM 257 N LYS A 23 25.568 15.301 21.322 1.00 0.00 N ATOM 258 CA LYS A 23 25.110 15.196 19.936 1.00 0.00 C ATOM 259 C LYS A 23 23.602 15.468 19.826 1.00 0.00 C ATOM 260 O LYS A 23 22.779 14.755 20.385 1.00 0.00 O ATOM 261 CB LYS A 23 25.486 13.770 19.466 1.00 0.00 C ATOM 262 CG LYS A 23 25.345 13.498 17.958 1.00 0.00 C ATOM 263 CD LYS A 23 25.918 12.105 17.622 1.00 0.00 C ATOM 264 CE LYS A 23 25.852 11.797 16.120 1.00 0.00 C ATOM 265 NZ LYS A 23 26.553 10.536 15.757 1.00 0.00 N ATOM 0 H LYS A 23 24.881 14.952 21.990 1.00 0.00 H new ATOM 0 HA LYS A 23 25.583 15.944 19.300 1.00 0.00 H new ATOM 0 HB2 LYS A 23 26.518 13.574 19.755 1.00 0.00 H new ATOM 0 HB3 LYS A 23 24.863 13.055 20.004 1.00 0.00 H new ATOM 0 HG2 LYS A 23 24.296 13.550 17.666 1.00 0.00 H new ATOM 0 HG3 LYS A 23 25.872 14.265 17.390 1.00 0.00 H new ATOM 0 HD2 LYS A 23 26.954 12.050 17.957 1.00 0.00 H new ATOM 0 HD3 LYS A 23 25.364 11.344 18.172 1.00 0.00 H new ATOM 0 HE2 LYS A 23 24.808 11.728 15.814 1.00 0.00 H new ATOM 0 HE3 LYS A 23 26.293 12.625 15.565 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 26.476 10.379 14.732 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 27.556 10.608 16.022 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 26.118 9.739 16.263 1.00 0.00 H new ATOM 279 N CYS A 24 23.224 16.483 19.056 1.00 0.00 N ATOM 280 CA CYS A 24 21.815 16.813 18.845 1.00 0.00 C ATOM 281 C CYS A 24 21.124 15.784 17.942 1.00 0.00 C ATOM 282 O CYS A 24 21.705 15.340 16.952 1.00 0.00 O ATOM 283 CB CYS A 24 21.715 18.220 18.245 1.00 0.00 C ATOM 284 SG CYS A 24 21.193 19.482 19.434 1.00 0.00 S ATOM 0 H CYS A 24 23.875 17.095 18.565 1.00 0.00 H new ATOM 0 HA CYS A 24 21.301 16.789 19.806 1.00 0.00 H new ATOM 0 HB2 CYS A 24 22.685 18.500 17.834 1.00 0.00 H new ATOM 0 HB3 CYS A 24 21.010 18.202 17.414 1.00 0.00 H new ATOM 289 N LYS A 25 19.857 15.468 18.234 1.00 0.00 N ATOM 290 CA LYS A 25 19.072 14.483 17.473 1.00 0.00 C ATOM 291 C LYS A 25 17.594 14.836 17.532 1.00 0.00 C ATOM 292 O LYS A 25 17.065 14.946 18.624 1.00 0.00 O ATOM 293 CB LYS A 25 19.359 13.096 18.083 1.00 0.00 C ATOM 294 CG LYS A 25 18.586 11.916 17.470 1.00 0.00 C ATOM 295 CD LYS A 25 18.853 10.645 18.296 1.00 0.00 C ATOM 296 CE LYS A 25 18.138 9.419 17.717 1.00 0.00 C ATOM 297 NZ LYS A 25 18.399 8.208 18.538 1.00 0.00 N ATOM 0 H LYS A 25 19.343 15.889 19.008 1.00 0.00 H new ATOM 0 HA LYS A 25 19.351 14.481 16.419 1.00 0.00 H new ATOM 0 HB2 LYS A 25 20.426 12.894 17.989 1.00 0.00 H new ATOM 0 HB3 LYS A 25 19.135 13.137 19.149 1.00 0.00 H new ATOM 0 HG2 LYS A 25 17.518 12.135 17.455 1.00 0.00 H new ATOM 0 HG3 LYS A 25 18.895 11.763 16.436 1.00 0.00 H new ATOM 0 HD2 LYS A 25 19.926 10.455 18.331 1.00 0.00 H new ATOM 0 HD3 LYS A 25 18.524 10.805 19.323 1.00 0.00 H new ATOM 0 HE2 LYS A 25 17.065 9.607 17.673 1.00 0.00 H new ATOM 0 HE3 LYS A 25 18.474 9.248 16.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 17.903 7.394 18.123 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 19.421 8.017 18.559 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 18.056 8.365 19.507 1.00 0.00 H new ATOM 311 N CYS A 26 16.962 15.062 16.380 1.00 0.00 N ATOM 312 CA CYS A 26 15.535 15.393 16.312 1.00 0.00 C ATOM 313 C CYS A 26 14.672 14.168 16.606 1.00 0.00 C ATOM 314 O CYS A 26 14.895 13.128 15.982 1.00 0.00 O ATOM 315 CB CYS A 26 15.160 15.962 14.926 1.00 0.00 C ATOM 316 SG CYS A 26 13.377 15.933 14.542 1.00 0.00 S ATOM 0 H CYS A 26 17.421 15.021 15.470 1.00 0.00 H new ATOM 0 HA CYS A 26 15.345 16.153 17.070 1.00 0.00 H new ATOM 0 HB2 CYS A 26 15.514 16.991 14.864 1.00 0.00 H new ATOM 0 HB3 CYS A 26 15.691 15.396 14.161 1.00 0.00 H new ATOM 321 N MET A 27 13.615 14.393 17.396 1.00 0.00 N ATOM 322 CA MET A 27 12.663 13.366 17.838 1.00 0.00 C ATOM 323 C MET A 27 13.311 12.264 18.702 1.00 0.00 C ATOM 324 O MET A 27 12.502 11.604 19.415 1.00 0.00 O ATOM 325 CB MET A 27 11.839 12.850 16.640 1.00 0.00 C ATOM 326 CG MET A 27 10.647 11.986 17.066 1.00 0.00 C ATOM 327 SD MET A 27 9.412 11.695 15.762 1.00 0.00 S ATOM 328 CE MET A 27 8.583 13.298 15.741 1.00 0.00 C ATOM 0 H MET A 27 13.392 15.321 17.756 1.00 0.00 H new ATOM 0 HA MET A 27 11.954 13.829 18.525 1.00 0.00 H new ATOM 0 HB2 MET A 27 11.477 13.700 16.061 1.00 0.00 H new ATOM 0 HB3 MET A 27 12.486 12.269 15.983 1.00 0.00 H new ATOM 0 HG2 MET A 27 11.020 11.023 17.415 1.00 0.00 H new ATOM 0 HG3 MET A 27 10.155 12.463 17.913 1.00 0.00 H new ATOM 0 HE1 MET A 27 7.716 13.251 15.082 1.00 0.00 H new ATOM 0 HE2 MET A 27 8.259 13.553 16.750 1.00 0.00 H new ATOM 0 HE3 MET A 27 9.273 14.060 15.378 1.00 0.00 H new TER 338 MET A 27