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 Set 1.1: A 5 HIS : no HD1:sc= 0.947 K(o=1.3,f=-2.7!) USER MOD Set 1.2: A 18 THR OG1 : rot -32:sc= 0.363 USER MOD Single : A 1 ALA N :NH3+ -169:sc= 0.955 (180deg=0.557) USER MOD Single : A 4 THR OG1 : rot 67:sc= 1.16 USER MOD Single : A 9 THR OG1 : rot 80:sc= 0.354 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 170:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00111) USER MOD Single : A 27 MET CE :methyl -163:sc= 0 (180deg=-0.143) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 29.052 15.473 18.870 1.00 0.00 N ATOM 2 CA ALA A 1 29.027 16.072 17.522 1.00 0.00 C ATOM 3 C ALA A 1 27.970 17.159 17.346 1.00 0.00 C ATOM 4 O ALA A 1 27.738 17.614 16.233 1.00 0.00 O ATOM 5 CB ALA A 1 28.890 14.995 16.434 1.00 0.00 C ATOM 0 H1 ALA A 1 29.904 14.885 18.973 1.00 0.00 H new ATOM 0 H2 ALA A 1 29.064 16.228 19.585 1.00 0.00 H new ATOM 0 H3 ALA A 1 28.206 14.883 19.004 1.00 0.00 H new ATOM 0 HA ALA A 1 29.990 16.569 17.408 1.00 0.00 H new ATOM 0 HB1 ALA A 1 28.875 15.469 15.453 1.00 0.00 H new ATOM 0 HB2 ALA A 1 29.735 14.309 16.492 1.00 0.00 H new ATOM 0 HB3 ALA A 1 27.963 14.442 16.584 1.00 0.00 H new ATOM 13 N CYS A 2 27.304 17.575 18.415 1.00 0.00 N ATOM 14 CA CYS A 2 26.226 18.543 18.383 1.00 0.00 C ATOM 15 C CYS A 2 26.561 19.640 19.396 1.00 0.00 C ATOM 16 O CYS A 2 26.522 19.395 20.601 1.00 0.00 O ATOM 17 CB CYS A 2 24.941 17.763 18.673 1.00 0.00 C ATOM 18 SG CYS A 2 25.219 16.293 19.719 1.00 0.00 S ATOM 0 H CYS A 2 27.509 17.235 19.355 1.00 0.00 H new ATOM 0 HA CYS A 2 26.091 19.047 17.426 1.00 0.00 H new ATOM 0 HB2 CYS A 2 24.226 18.422 19.165 1.00 0.00 H new ATOM 0 HB3 CYS A 2 24.491 17.451 17.730 1.00 0.00 H new ATOM 23 N VAL A 3 26.916 20.827 18.894 1.00 0.00 N ATOM 24 CA VAL A 3 27.316 21.958 19.750 1.00 0.00 C ATOM 25 C VAL A 3 26.095 22.599 20.409 1.00 0.00 C ATOM 26 O VAL A 3 26.170 23.022 21.561 1.00 0.00 O ATOM 27 CB VAL A 3 28.160 22.994 18.975 1.00 0.00 C ATOM 28 CG1 VAL A 3 28.651 24.136 19.872 1.00 0.00 C ATOM 29 CG2 VAL A 3 29.398 22.339 18.344 1.00 0.00 C ATOM 0 H VAL A 3 26.936 21.034 17.895 1.00 0.00 H new ATOM 0 HA VAL A 3 27.953 21.566 20.542 1.00 0.00 H new ATOM 0 HB VAL A 3 27.500 23.395 18.206 1.00 0.00 H new ATOM 0 HG11 VAL A 3 29.239 24.837 19.280 1.00 0.00 H new ATOM 0 HG12 VAL A 3 27.794 24.654 20.303 1.00 0.00 H new ATOM 0 HG13 VAL A 3 29.269 23.730 20.673 1.00 0.00 H new ATOM 0 HG21 VAL A 3 29.973 23.092 17.805 1.00 0.00 H new ATOM 0 HG22 VAL A 3 30.017 21.901 19.127 1.00 0.00 H new ATOM 0 HG23 VAL A 3 29.083 21.558 17.651 1.00 0.00 H new ATOM 33 N THR A 4 24.953 22.593 19.722 1.00 0.00 N ATOM 34 CA THR A 4 23.735 23.272 20.167 1.00 0.00 C ATOM 35 C THR A 4 22.519 22.768 19.395 1.00 0.00 C ATOM 36 O THR A 4 22.648 21.969 18.469 1.00 0.00 O ATOM 37 CB THR A 4 23.850 24.813 19.942 1.00 0.00 C ATOM 38 OG1 THR A 4 25.053 25.263 19.344 1.00 0.00 O ATOM 39 CG2 THR A 4 23.725 25.561 21.267 1.00 0.00 C ATOM 0 H THR A 4 24.846 22.111 18.830 1.00 0.00 H new ATOM 0 HA THR A 4 23.614 23.058 21.229 1.00 0.00 H new ATOM 0 HB THR A 4 23.035 25.024 19.249 1.00 0.00 H new ATOM 0 HG1 THR A 4 25.097 24.945 18.418 1.00 0.00 H new ATOM 0 HG21 THR A 4 23.808 26.633 21.089 1.00 0.00 H new ATOM 0 HG22 THR A 4 22.757 25.342 21.719 1.00 0.00 H new ATOM 0 HG23 THR A 4 24.520 25.243 21.941 1.00 0.00 H new ATOM 44 N HIS A 5 21.337 23.294 19.717 1.00 0.00 N ATOM 45 CA HIS A 5 20.099 23.044 18.976 1.00 0.00 C ATOM 46 C HIS A 5 20.229 23.449 17.504 1.00 0.00 C ATOM 47 O HIS A 5 19.794 22.713 16.626 1.00 0.00 O ATOM 48 CB HIS A 5 18.941 23.809 19.648 1.00 0.00 C ATOM 49 CG HIS A 5 18.904 23.677 21.154 1.00 0.00 C ATOM 50 ND1 HIS A 5 19.822 24.270 22.026 1.00 0.00 N ATOM 51 CD2 HIS A 5 18.027 22.923 21.876 1.00 0.00 C ATOM 52 CE1 HIS A 5 19.474 23.859 23.256 1.00 0.00 C ATOM 53 NE2 HIS A 5 18.403 23.054 23.197 1.00 0.00 N ATOM 0 H HIS A 5 21.210 23.917 20.514 1.00 0.00 H new ATOM 0 HA HIS A 5 19.893 21.974 18.998 1.00 0.00 H new ATOM 0 HB2 HIS A 5 19.019 24.865 19.389 1.00 0.00 H new ATOM 0 HB3 HIS A 5 17.997 23.449 19.239 1.00 0.00 H new ATOM 0 HD2 HIS A 5 17.203 22.340 21.491 1.00 0.00 H new ATOM 0 HE1 HIS A 5 19.985 24.138 24.166 1.00 0.00 H new ATOM 0 HE2 HIS A 5 17.944 22.613 23.994 1.00 0.00 H new ATOM 61 N GLU A 6 20.907 24.569 17.247 1.00 0.00 N ATOM 62 CA GLU A 6 21.147 25.098 15.898 1.00 0.00 C ATOM 63 C GLU A 6 22.019 24.168 15.051 1.00 0.00 C ATOM 64 O GLU A 6 21.884 24.103 13.833 1.00 0.00 O ATOM 65 CB GLU A 6 21.790 26.493 16.054 1.00 0.00 C ATOM 66 CG GLU A 6 22.004 27.287 14.751 1.00 0.00 C ATOM 67 CD GLU A 6 23.389 27.138 14.095 1.00 0.00 C ATOM 68 OE1 GLU A 6 24.421 27.066 14.812 1.00 0.00 O ATOM 69 OE2 GLU A 6 23.461 27.237 12.851 1.00 0.00 O ATOM 0 H GLU A 6 21.313 25.147 17.983 1.00 0.00 H new ATOM 0 HA GLU A 6 20.201 25.172 15.362 1.00 0.00 H new ATOM 0 HB2 GLU A 6 21.164 27.087 16.720 1.00 0.00 H new ATOM 0 HB3 GLU A 6 22.755 26.373 16.546 1.00 0.00 H new ATOM 0 HG2 GLU A 6 21.247 26.978 14.031 1.00 0.00 H new ATOM 0 HG3 GLU A 6 21.833 28.343 14.959 1.00 0.00 H new ATOM 76 N ASP A 7 22.909 23.405 15.684 1.00 0.00 N ATOM 77 CA ASP A 7 23.773 22.473 14.961 1.00 0.00 C ATOM 78 C ASP A 7 22.991 21.282 14.396 1.00 0.00 C ATOM 79 O ASP A 7 23.540 20.471 13.651 1.00 0.00 O ATOM 80 CB ASP A 7 24.977 22.110 15.836 1.00 0.00 C ATOM 81 CG ASP A 7 25.787 23.383 16.065 1.00 0.00 C ATOM 82 OD1 ASP A 7 26.671 23.700 15.239 1.00 0.00 O ATOM 83 OD2 ASP A 7 25.484 24.139 17.014 1.00 0.00 O ATOM 0 H ASP A 7 23.051 23.414 16.694 1.00 0.00 H new ATOM 0 HA ASP A 7 24.176 22.954 14.070 1.00 0.00 H new ATOM 0 HB2 ASP A 7 24.646 21.691 16.786 1.00 0.00 H new ATOM 0 HB3 ASP A 7 25.588 21.350 15.349 1.00 0.00 H new ATOM 88 N CYS A 8 21.705 21.200 14.732 1.00 0.00 N ATOM 89 CA CYS A 8 20.782 20.190 14.274 1.00 0.00 C ATOM 90 C CYS A 8 19.646 20.842 13.474 1.00 0.00 C ATOM 91 O CYS A 8 18.573 20.261 13.405 1.00 0.00 O ATOM 92 CB CYS A 8 20.337 19.387 15.514 1.00 0.00 C ATOM 93 SG CYS A 8 21.736 18.800 16.526 1.00 0.00 S ATOM 0 H CYS A 8 21.268 21.873 15.361 1.00 0.00 H new ATOM 0 HA CYS A 8 21.235 19.486 13.576 1.00 0.00 H new ATOM 0 HB2 CYS A 8 19.688 20.010 16.129 1.00 0.00 H new ATOM 0 HB3 CYS A 8 19.745 18.530 15.192 1.00 0.00 H new ATOM 98 N THR A 9 19.873 22.009 12.844 1.00 0.00 N ATOM 99 CA THR A 9 18.840 22.728 12.067 1.00 0.00 C ATOM 100 C THR A 9 18.189 21.852 10.987 1.00 0.00 C ATOM 101 O THR A 9 17.050 22.096 10.585 1.00 0.00 O ATOM 102 CB THR A 9 19.394 24.061 11.500 1.00 0.00 C ATOM 103 OG1 THR A 9 19.377 25.067 12.489 1.00 0.00 O ATOM 104 CG2 THR A 9 18.643 24.669 10.313 1.00 0.00 C ATOM 0 H THR A 9 20.777 22.482 12.858 1.00 0.00 H new ATOM 0 HA THR A 9 18.036 22.979 12.759 1.00 0.00 H new ATOM 0 HB THR A 9 20.389 23.771 11.163 1.00 0.00 H new ATOM 0 HG1 THR A 9 20.146 24.953 13.085 1.00 0.00 H new ATOM 0 HG21 THR A 9 19.129 25.597 10.011 1.00 0.00 H new ATOM 0 HG22 THR A 9 18.651 23.967 9.479 1.00 0.00 H new ATOM 0 HG23 THR A 9 17.613 24.877 10.602 1.00 0.00 H new ATOM 109 N LEU A 10 18.904 20.845 10.477 1.00 0.00 N ATOM 110 CA LEU A 10 18.340 19.878 9.535 1.00 0.00 C ATOM 111 C LEU A 10 17.468 18.814 10.215 1.00 0.00 C ATOM 112 O LEU A 10 16.585 18.260 9.556 1.00 0.00 O ATOM 113 CB LEU A 10 19.449 19.227 8.679 1.00 0.00 C ATOM 114 CG LEU A 10 20.728 18.800 9.434 1.00 0.00 C ATOM 115 CD1 LEU A 10 21.222 17.427 8.979 1.00 0.00 C ATOM 116 CD2 LEU A 10 21.861 19.808 9.227 1.00 0.00 C ATOM 0 H LEU A 10 19.884 20.679 10.705 1.00 0.00 H new ATOM 0 HA LEU A 10 17.678 20.439 8.876 1.00 0.00 H new ATOM 0 HB2 LEU A 10 19.032 18.348 8.187 1.00 0.00 H new ATOM 0 HB3 LEU A 10 19.732 19.928 7.894 1.00 0.00 H new ATOM 0 HG LEU A 10 20.458 18.758 10.489 1.00 0.00 H new ATOM 0 HD11 LEU A 10 22.123 17.162 9.533 1.00 0.00 H new ATOM 0 HD12 LEU A 10 20.449 16.682 9.166 1.00 0.00 H new ATOM 0 HD13 LEU A 10 21.447 17.456 7.913 1.00 0.00 H new ATOM 0 HD21 LEU A 10 22.746 19.478 9.771 1.00 0.00 H new ATOM 0 HD22 LEU A 10 22.094 19.880 8.165 1.00 0.00 H new ATOM 0 HD23 LEU A 10 21.551 20.785 9.597 1.00 0.00 H new ATOM 122 N LEU A 11 17.751 18.462 11.471 1.00 0.00 N ATOM 123 CA LEU A 11 16.961 17.469 12.182 1.00 0.00 C ATOM 124 C LEU A 11 15.593 18.043 12.561 1.00 0.00 C ATOM 125 O LEU A 11 15.449 19.194 12.951 1.00 0.00 O ATOM 126 CB LEU A 11 17.707 16.865 13.386 1.00 0.00 C ATOM 127 CG LEU A 11 18.898 15.918 13.105 1.00 0.00 C ATOM 128 CD1 LEU A 11 18.642 14.887 12.005 1.00 0.00 C ATOM 129 CD2 LEU A 11 20.188 16.633 12.724 1.00 0.00 C ATOM 0 H LEU A 11 18.522 18.853 12.012 1.00 0.00 H new ATOM 0 HA LEU A 11 16.792 16.633 11.503 1.00 0.00 H new ATOM 0 HB2 LEU A 11 18.073 17.689 13.999 1.00 0.00 H new ATOM 0 HB3 LEU A 11 16.981 16.318 13.988 1.00 0.00 H new ATOM 0 HG LEU A 11 19.008 15.420 14.068 1.00 0.00 H new ATOM 0 HD11 LEU A 11 19.528 14.266 11.875 1.00 0.00 H new ATOM 0 HD12 LEU A 11 17.797 14.258 12.285 1.00 0.00 H new ATOM 0 HD13 LEU A 11 18.418 15.401 11.070 1.00 0.00 H new ATOM 0 HD21 LEU A 11 20.972 15.898 12.544 1.00 0.00 H new ATOM 0 HD22 LEU A 11 20.026 17.219 11.819 1.00 0.00 H new ATOM 0 HD23 LEU A 11 20.491 17.295 13.536 1.00 0.00 H new ATOM 135 N CYS A 12 14.584 17.180 12.494 1.00 0.00 N ATOM 136 CA CYS A 12 13.192 17.580 12.662 1.00 0.00 C ATOM 137 C CYS A 12 12.839 17.934 14.115 1.00 0.00 C ATOM 138 O CYS A 12 12.252 18.981 14.366 1.00 0.00 O ATOM 139 CB CYS A 12 12.280 16.471 12.103 1.00 0.00 C ATOM 140 SG CYS A 12 13.004 15.344 10.866 1.00 0.00 S ATOM 0 H CYS A 12 14.709 16.183 12.321 1.00 0.00 H new ATOM 0 HA CYS A 12 13.032 18.500 12.099 1.00 0.00 H new ATOM 0 HB2 CYS A 12 11.925 15.871 12.941 1.00 0.00 H new ATOM 0 HB3 CYS A 12 11.405 16.945 11.658 1.00 0.00 H new ATOM 145 N TYR A 13 13.155 17.038 15.052 1.00 0.00 N ATOM 146 CA TYR A 13 12.950 17.256 16.492 1.00 0.00 C ATOM 147 C TYR A 13 14.115 16.701 17.326 1.00 0.00 C ATOM 148 O TYR A 13 14.058 16.708 18.555 1.00 0.00 O ATOM 149 CB TYR A 13 11.572 16.707 16.930 1.00 0.00 C ATOM 150 CG TYR A 13 10.533 17.791 17.184 1.00 0.00 C ATOM 151 CD1 TYR A 13 10.498 18.452 18.428 1.00 0.00 C ATOM 152 CD2 TYR A 13 9.610 18.152 16.182 1.00 0.00 C ATOM 153 CE1 TYR A 13 9.549 19.467 18.673 1.00 0.00 C ATOM 154 CE2 TYR A 13 8.661 19.166 16.423 1.00 0.00 C ATOM 155 CZ TYR A 13 8.625 19.826 17.668 1.00 0.00 C ATOM 156 OH TYR A 13 7.710 20.811 17.887 1.00 0.00 O ATOM 0 H TYR A 13 13.565 16.130 14.834 1.00 0.00 H new ATOM 0 HA TYR A 13 12.942 18.329 16.682 1.00 0.00 H new ATOM 0 HB2 TYR A 13 11.199 16.032 16.160 1.00 0.00 H new ATOM 0 HB3 TYR A 13 11.698 16.117 17.838 1.00 0.00 H new ATOM 0 HD1 TYR A 13 11.203 18.180 19.200 1.00 0.00 H new ATOM 0 HD2 TYR A 13 9.630 17.650 15.226 1.00 0.00 H new ATOM 0 HE1 TYR A 13 9.530 19.969 19.629 1.00 0.00 H new ATOM 0 HE2 TYR A 13 7.958 19.439 15.650 1.00 0.00 H new ATOM 0 HH TYR A 13 7.156 20.926 17.087 1.00 0.00 H new ATOM 166 N ASP A 14 15.180 16.274 16.635 1.00 0.00 N ATOM 167 CA ASP A 14 16.245 15.412 17.127 1.00 0.00 C ATOM 168 C ASP A 14 15.847 14.492 18.282 1.00 0.00 C ATOM 169 O ASP A 14 14.750 13.931 18.247 1.00 0.00 O ATOM 170 CB ASP A 14 17.647 16.016 17.117 1.00 0.00 C ATOM 171 CG ASP A 14 17.800 17.195 18.034 1.00 0.00 C ATOM 172 OD1 ASP A 14 17.638 18.336 17.556 1.00 0.00 O ATOM 173 OD2 ASP A 14 18.273 17.011 19.175 1.00 0.00 O ATOM 0 H ASP A 14 15.323 16.541 15.661 1.00 0.00 H new ATOM 0 HA ASP A 14 16.386 14.672 16.340 1.00 0.00 H new ATOM 0 HB2 ASP A 14 18.366 15.248 17.403 1.00 0.00 H new ATOM 0 HB3 ASP A 14 17.894 16.322 16.101 1.00 0.00 H new ATOM 178 N THR A 15 16.760 14.179 19.197 1.00 0.00 N ATOM 179 CA THR A 15 16.493 13.111 20.162 1.00 0.00 C ATOM 180 C THR A 15 16.052 13.678 21.506 1.00 0.00 C ATOM 181 O THR A 15 14.943 13.378 21.950 1.00 0.00 O ATOM 182 CB THR A 15 17.674 12.138 20.251 1.00 0.00 C ATOM 183 OG1 THR A 15 18.269 11.971 18.978 1.00 0.00 O ATOM 184 CG2 THR A 15 17.225 10.754 20.720 1.00 0.00 C ATOM 0 H THR A 15 17.668 14.634 19.293 1.00 0.00 H new ATOM 0 HA THR A 15 15.651 12.518 19.805 1.00 0.00 H new ATOM 0 HB THR A 15 18.380 12.564 20.964 1.00 0.00 H new ATOM 0 HG1 THR A 15 19.112 11.480 19.073 1.00 0.00 H new ATOM 0 HG21 THR A 15 18.088 10.090 20.772 1.00 0.00 H new ATOM 0 HG22 THR A 15 16.769 10.834 21.707 1.00 0.00 H new ATOM 0 HG23 THR A 15 16.497 10.350 20.016 1.00 0.00 H new ATOM 189 N ILE A 16 16.900 14.482 22.156 1.00 0.00 N ATOM 190 CA ILE A 16 16.599 15.092 23.458 1.00 0.00 C ATOM 191 C ILE A 16 16.986 16.570 23.420 1.00 0.00 C ATOM 192 O ILE A 16 18.071 16.943 23.859 1.00 0.00 O ATOM 193 CB ILE A 16 17.248 14.316 24.639 1.00 0.00 C ATOM 194 CG1 ILE A 16 16.977 12.792 24.562 1.00 0.00 C ATOM 195 CG2 ILE A 16 16.720 14.885 25.972 1.00 0.00 C ATOM 196 CD1 ILE A 16 17.518 11.975 25.742 1.00 0.00 C ATOM 0 H ILE A 16 17.820 14.730 21.792 1.00 0.00 H new ATOM 0 HA ILE A 16 15.527 15.027 23.644 1.00 0.00 H new ATOM 0 HB ILE A 16 18.328 14.449 24.575 1.00 0.00 H new ATOM 0 HG12 ILE A 16 15.901 12.633 24.493 1.00 0.00 H new ATOM 0 HG13 ILE A 16 17.416 12.407 23.642 1.00 0.00 H new ATOM 0 HG21 ILE A 16 17.172 14.344 26.803 1.00 0.00 H new ATOM 0 HG22 ILE A 16 16.977 15.942 26.044 1.00 0.00 H new ATOM 0 HG23 ILE A 16 15.637 14.772 26.012 1.00 0.00 H new ATOM 0 HD11 ILE A 16 17.278 10.922 25.596 1.00 0.00 H new ATOM 0 HD12 ILE A 16 18.600 12.096 25.803 1.00 0.00 H new ATOM 0 HD13 ILE A 16 17.061 12.326 26.667 1.00 0.00 H new ATOM 200 N GLY A 17 16.100 17.403 22.867 1.00 0.00 N ATOM 201 CA GLY A 17 16.270 18.851 22.759 1.00 0.00 C ATOM 202 C GLY A 17 17.579 19.292 22.102 1.00 0.00 C ATOM 203 O GLY A 17 17.612 19.607 20.914 1.00 0.00 O ATOM 0 H GLY A 17 15.219 17.076 22.471 1.00 0.00 H new ATOM 0 HA2 GLY A 17 15.437 19.260 22.188 1.00 0.00 H new ATOM 0 HA3 GLY A 17 16.216 19.285 23.757 1.00 0.00 H new ATOM 207 N THR A 18 18.638 19.465 22.890 1.00 0.00 N ATOM 208 CA THR A 18 19.964 19.843 22.401 1.00 0.00 C ATOM 209 C THR A 18 20.555 18.712 21.574 1.00 0.00 C ATOM 210 O THR A 18 20.772 18.916 20.381 1.00 0.00 O ATOM 211 CB THR A 18 20.911 20.196 23.568 1.00 0.00 C ATOM 212 OG1 THR A 18 20.246 20.940 24.564 1.00 0.00 O ATOM 213 CG2 THR A 18 22.109 21.020 23.096 1.00 0.00 C ATOM 0 H THR A 18 18.599 19.345 23.902 1.00 0.00 H new ATOM 0 HA THR A 18 19.854 20.729 21.775 1.00 0.00 H new ATOM 0 HB THR A 18 21.253 19.244 23.975 1.00 0.00 H new ATOM 0 HG1 THR A 18 19.552 21.494 24.150 1.00 0.00 H new ATOM 0 HG21 THR A 18 22.751 21.248 23.946 1.00 0.00 H new ATOM 0 HG22 THR A 18 22.673 20.451 22.357 1.00 0.00 H new ATOM 0 HG23 THR A 18 21.757 21.949 22.647 1.00 0.00 H new ATOM 218 N CYS A 19 20.803 17.555 22.192 1.00 0.00 N ATOM 219 CA CYS A 19 21.385 16.376 21.570 1.00 0.00 C ATOM 220 C CYS A 19 21.582 15.259 22.602 1.00 0.00 C ATOM 221 O CYS A 19 21.524 15.507 23.804 1.00 0.00 O ATOM 222 CB CYS A 19 22.758 16.738 21.032 1.00 0.00 C ATOM 223 SG CYS A 19 23.390 15.537 19.869 1.00 0.00 S ATOM 0 H CYS A 19 20.593 17.414 23.180 1.00 0.00 H new ATOM 0 HA CYS A 19 20.715 16.037 20.780 1.00 0.00 H new ATOM 0 HB2 CYS A 19 22.707 17.713 20.548 1.00 0.00 H new ATOM 0 HB3 CYS A 19 23.455 16.832 21.864 1.00 0.00 H new ATOM 228 N VAL A 20 21.861 14.037 22.149 1.00 0.00 N ATOM 229 CA VAL A 20 22.174 12.906 23.032 1.00 0.00 C ATOM 230 C VAL A 20 23.256 12.063 22.389 1.00 0.00 C ATOM 231 O VAL A 20 23.404 12.100 21.174 1.00 0.00 O ATOM 232 CB VAL A 20 20.908 12.081 23.352 1.00 0.00 C ATOM 233 CG1 VAL A 20 20.484 11.150 22.212 1.00 0.00 C ATOM 234 CG2 VAL A 20 21.085 11.237 24.619 1.00 0.00 C ATOM 0 H VAL A 20 21.877 13.800 21.157 1.00 0.00 H new ATOM 0 HA VAL A 20 22.545 13.280 23.986 1.00 0.00 H new ATOM 0 HB VAL A 20 20.125 12.824 23.500 1.00 0.00 H new ATOM 0 HG11 VAL A 20 19.589 10.601 22.504 1.00 0.00 H new ATOM 0 HG12 VAL A 20 20.273 11.740 21.320 1.00 0.00 H new ATOM 0 HG13 VAL A 20 21.288 10.446 21.999 1.00 0.00 H new ATOM 0 HG21 VAL A 20 20.173 10.672 24.810 1.00 0.00 H new ATOM 0 HG22 VAL A 20 21.918 10.547 24.483 1.00 0.00 H new ATOM 0 HG23 VAL A 20 21.290 11.891 25.466 1.00 0.00 H new ATOM 238 N ASP A 21 24.062 11.364 23.187 1.00 0.00 N ATOM 239 CA ASP A 21 25.125 10.481 22.677 1.00 0.00 C ATOM 240 C ASP A 21 26.141 11.205 21.773 1.00 0.00 C ATOM 241 O ASP A 21 26.942 10.570 21.085 1.00 0.00 O ATOM 242 CB ASP A 21 24.514 9.285 21.901 1.00 0.00 C ATOM 243 CG ASP A 21 23.448 8.479 22.644 1.00 0.00 C ATOM 244 OD1 ASP A 21 23.596 8.279 23.867 1.00 0.00 O ATOM 245 OD2 ASP A 21 22.523 7.948 21.982 1.00 0.00 O ATOM 0 H ASP A 21 24.002 11.390 24.205 1.00 0.00 H new ATOM 0 HA ASP A 21 25.666 10.127 23.555 1.00 0.00 H new ATOM 0 HB2 ASP A 21 24.077 9.662 20.976 1.00 0.00 H new ATOM 0 HB3 ASP A 21 25.322 8.609 21.619 1.00 0.00 H new ATOM 250 N GLY A 22 26.136 12.542 21.770 1.00 0.00 N ATOM 251 CA GLY A 22 26.918 13.322 20.828 1.00 0.00 C ATOM 252 C GLY A 22 26.468 13.143 19.379 1.00 0.00 C ATOM 253 O GLY A 22 27.269 13.433 18.495 1.00 0.00 O ATOM 0 H GLY A 22 25.589 13.105 22.422 1.00 0.00 H new ATOM 0 HA2 GLY A 22 26.850 14.377 21.095 1.00 0.00 H new ATOM 0 HA3 GLY A 22 27.967 13.038 20.914 1.00 0.00 H new ATOM 257 N LYS A 23 25.220 12.745 19.117 1.00 0.00 N ATOM 258 CA LYS A 23 24.659 12.553 17.774 1.00 0.00 C ATOM 259 C LYS A 23 23.212 13.031 17.714 1.00 0.00 C ATOM 260 O LYS A 23 22.373 12.603 18.501 1.00 0.00 O ATOM 261 CB LYS A 23 24.681 11.062 17.362 1.00 0.00 C ATOM 262 CG LYS A 23 25.980 10.554 16.716 1.00 0.00 C ATOM 263 CD LYS A 23 27.005 9.987 17.705 1.00 0.00 C ATOM 264 CE LYS A 23 28.105 9.266 16.917 1.00 0.00 C ATOM 265 NZ LYS A 23 29.112 8.686 17.827 1.00 0.00 N ATOM 0 H LYS A 23 24.549 12.540 19.857 1.00 0.00 H new ATOM 0 HA LYS A 23 25.278 13.135 17.091 1.00 0.00 H new ATOM 0 HB2 LYS A 23 24.481 10.459 18.248 1.00 0.00 H new ATOM 0 HB3 LYS A 23 23.861 10.887 16.665 1.00 0.00 H new ATOM 0 HG2 LYS A 23 25.731 9.781 15.989 1.00 0.00 H new ATOM 0 HG3 LYS A 23 26.441 11.374 16.165 1.00 0.00 H new ATOM 0 HD2 LYS A 23 27.435 10.789 18.305 1.00 0.00 H new ATOM 0 HD3 LYS A 23 26.521 9.297 18.396 1.00 0.00 H new ATOM 0 HE2 LYS A 23 27.664 8.478 16.307 1.00 0.00 H new ATOM 0 HE3 LYS A 23 28.587 9.966 16.234 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 29.846 8.203 17.270 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 29.547 9.444 18.391 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 28.653 8.002 18.462 1.00 0.00 H new ATOM 279 N CYS A 24 22.901 13.872 16.735 1.00 0.00 N ATOM 280 CA CYS A 24 21.539 14.353 16.525 1.00 0.00 C ATOM 281 C CYS A 24 20.811 13.451 15.529 1.00 0.00 C ATOM 282 O CYS A 24 21.252 13.323 14.389 1.00 0.00 O ATOM 283 CB CYS A 24 21.570 15.817 16.057 1.00 0.00 C ATOM 284 SG CYS A 24 21.197 17.024 17.354 1.00 0.00 S ATOM 0 H CYS A 24 23.580 14.238 16.068 1.00 0.00 H new ATOM 0 HA CYS A 24 20.987 14.315 17.464 1.00 0.00 H new ATOM 0 HB2 CYS A 24 22.557 16.034 15.648 1.00 0.00 H new ATOM 0 HB3 CYS A 24 20.854 15.941 15.245 1.00 0.00 H new ATOM 289 N LYS A 25 19.685 12.857 15.941 1.00 0.00 N ATOM 290 CA LYS A 25 18.866 12.033 15.042 1.00 0.00 C ATOM 291 C LYS A 25 17.392 12.383 15.131 1.00 0.00 C ATOM 292 O LYS A 25 16.854 12.449 16.230 1.00 0.00 O ATOM 293 CB LYS A 25 19.174 10.520 15.125 1.00 0.00 C ATOM 294 CG LYS A 25 19.203 9.818 16.495 1.00 0.00 C ATOM 295 CD LYS A 25 20.517 10.043 17.268 1.00 0.00 C ATOM 296 CE LYS A 25 20.604 9.207 18.548 1.00 0.00 C ATOM 297 NZ LYS A 25 20.824 7.762 18.283 1.00 0.00 N ATOM 0 H LYS A 25 19.320 12.931 16.890 1.00 0.00 H new ATOM 0 HA LYS A 25 19.167 12.295 14.027 1.00 0.00 H new ATOM 0 HB2 LYS A 25 18.436 10.004 14.511 1.00 0.00 H new ATOM 0 HB3 LYS A 25 20.145 10.360 14.657 1.00 0.00 H new ATOM 0 HG2 LYS A 25 18.369 10.178 17.098 1.00 0.00 H new ATOM 0 HG3 LYS A 25 19.053 8.748 16.350 1.00 0.00 H new ATOM 0 HD2 LYS A 25 21.360 9.798 16.622 1.00 0.00 H new ATOM 0 HD3 LYS A 25 20.607 11.099 17.523 1.00 0.00 H new ATOM 0 HE2 LYS A 25 21.417 9.585 19.168 1.00 0.00 H new ATOM 0 HE3 LYS A 25 19.684 9.330 19.119 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 20.891 7.250 19.186 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 20.028 7.385 17.730 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 21.707 7.638 17.748 1.00 0.00 H new ATOM 311 N CYS A 26 16.784 12.609 13.962 1.00 0.00 N ATOM 312 CA CYS A 26 15.382 13.006 13.825 1.00 0.00 C ATOM 313 C CYS A 26 14.458 11.825 14.102 1.00 0.00 C ATOM 314 O CYS A 26 14.733 10.718 13.634 1.00 0.00 O ATOM 315 CB CYS A 26 15.107 13.579 12.416 1.00 0.00 C ATOM 316 SG CYS A 26 13.351 13.637 11.928 1.00 0.00 S ATOM 0 H CYS A 26 17.264 12.519 13.067 1.00 0.00 H new ATOM 0 HA CYS A 26 15.181 13.786 14.560 1.00 0.00 H new ATOM 0 HB2 CYS A 26 15.514 14.589 12.366 1.00 0.00 H new ATOM 0 HB3 CYS A 26 15.651 12.980 11.686 1.00 0.00 H new ATOM 321 N MET A 27 13.337 12.122 14.773 1.00 0.00 N ATOM 322 CA MET A 27 12.293 11.161 15.140 1.00 0.00 C ATOM 323 C MET A 27 12.830 10.045 16.045 1.00 0.00 C ATOM 324 O MET A 27 12.582 10.134 17.267 1.00 0.00 O ATOM 325 CB MET A 27 11.555 10.685 13.866 1.00 0.00 C ATOM 326 CG MET A 27 10.106 10.224 14.068 1.00 0.00 C ATOM 327 SD MET A 27 9.857 8.526 14.658 1.00 0.00 S ATOM 328 CE MET A 27 9.438 8.825 16.397 1.00 0.00 C ATOM 0 H MET A 27 13.127 13.070 15.085 1.00 0.00 H new ATOM 0 HA MET A 27 11.541 11.648 15.761 1.00 0.00 H new ATOM 0 HB2 MET A 27 11.560 11.498 13.141 1.00 0.00 H new ATOM 0 HB3 MET A 27 12.120 9.863 13.427 1.00 0.00 H new ATOM 0 HG2 MET A 27 9.630 10.902 14.777 1.00 0.00 H new ATOM 0 HG3 MET A 27 9.580 10.334 13.120 1.00 0.00 H new ATOM 0 HE1 MET A 27 9.551 7.900 16.963 1.00 0.00 H new ATOM 0 HE2 MET A 27 10.104 9.585 16.806 1.00 0.00 H new ATOM 0 HE3 MET A 27 8.407 9.170 16.469 1.00 0.00 H new