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 Set 1.1: A 5 HIS : no HD1:sc= 0.65 K(o=1.1,f=-1.8!) USER MOD Set 1.2: A 18 THR OG1 : rot -31:sc= 0.444 USER MOD Single : A 1 ALA N :NH3+ -168:sc= 0.192 (180deg=0.0421) USER MOD Single : A 4 THR OG1 : rot 39:sc= 1.2 USER MOD Single : A 9 THR OG1 : rot -115: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 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 28.192 17.767 23.013 1.00 0.00 N ATOM 2 CA ALA A 1 28.771 18.470 21.855 1.00 0.00 C ATOM 3 C ALA A 1 27.862 19.573 21.315 1.00 0.00 C ATOM 4 O ALA A 1 28.255 20.266 20.386 1.00 0.00 O ATOM 5 CB ALA A 1 29.239 17.509 20.752 1.00 0.00 C ATOM 0 H1 ALA A 1 28.922 17.177 23.462 1.00 0.00 H new ATOM 0 H2 ALA A 1 27.838 18.463 23.700 1.00 0.00 H new ATOM 0 H3 ALA A 1 27.406 17.164 22.696 1.00 0.00 H new ATOM 0 HA ALA A 1 29.665 18.969 22.229 1.00 0.00 H new ATOM 0 HB1 ALA A 1 29.657 18.081 19.924 1.00 0.00 H new ATOM 0 HB2 ALA A 1 30.001 16.840 21.152 1.00 0.00 H new ATOM 0 HB3 ALA A 1 28.392 16.923 20.397 1.00 0.00 H new ATOM 13 N CYS A 2 26.693 19.785 21.920 1.00 0.00 N ATOM 14 CA CYS A 2 25.720 20.782 21.497 1.00 0.00 C ATOM 15 C CYS A 2 25.876 22.013 22.400 1.00 0.00 C ATOM 16 O CYS A 2 25.662 21.902 23.610 1.00 0.00 O ATOM 17 CB CYS A 2 24.336 20.124 21.640 1.00 0.00 C ATOM 18 SG CYS A 2 24.318 18.310 21.445 1.00 0.00 S ATOM 0 H CYS A 2 26.393 19.253 22.737 1.00 0.00 H new ATOM 0 HA CYS A 2 25.857 21.111 20.467 1.00 0.00 H new ATOM 0 HB2 CYS A 2 23.932 20.372 22.622 1.00 0.00 H new ATOM 0 HB3 CYS A 2 23.665 20.560 20.900 1.00 0.00 H new ATOM 23 N VAL A 3 26.297 23.155 21.854 1.00 0.00 N ATOM 24 CA VAL A 3 26.476 24.380 22.652 1.00 0.00 C ATOM 25 C VAL A 3 25.132 24.870 23.186 1.00 0.00 C ATOM 26 O VAL A 3 25.048 25.244 24.359 1.00 0.00 O ATOM 27 CB VAL A 3 27.221 25.490 21.877 1.00 0.00 C ATOM 28 CG1 VAL A 3 27.458 26.729 22.752 1.00 0.00 C ATOM 29 CG2 VAL A 3 28.594 24.992 21.397 1.00 0.00 C ATOM 0 H VAL A 3 26.521 23.262 20.865 1.00 0.00 H new ATOM 0 HA VAL A 3 27.112 24.126 23.500 1.00 0.00 H new ATOM 0 HB VAL A 3 26.589 25.753 21.029 1.00 0.00 H new ATOM 0 HG11 VAL A 3 27.984 27.488 22.173 1.00 0.00 H new ATOM 0 HG12 VAL A 3 26.500 27.127 23.086 1.00 0.00 H new ATOM 0 HG13 VAL A 3 28.058 26.453 23.619 1.00 0.00 H new ATOM 0 HG21 VAL A 3 29.101 25.790 20.854 1.00 0.00 H new ATOM 0 HG22 VAL A 3 29.196 24.699 22.257 1.00 0.00 H new ATOM 0 HG23 VAL A 3 28.460 24.133 20.739 1.00 0.00 H new ATOM 33 N THR A 4 24.080 24.759 22.376 1.00 0.00 N ATOM 34 CA THR A 4 22.747 25.298 22.645 1.00 0.00 C ATOM 35 C THR A 4 21.694 24.666 21.734 1.00 0.00 C ATOM 36 O THR A 4 21.999 23.881 20.842 1.00 0.00 O ATOM 37 CB THR A 4 22.731 26.833 22.379 1.00 0.00 C ATOM 38 OG1 THR A 4 23.755 27.300 21.522 1.00 0.00 O ATOM 39 CG2 THR A 4 22.850 27.640 23.670 1.00 0.00 C ATOM 0 H THR A 4 24.134 24.273 21.481 1.00 0.00 H new ATOM 0 HA THR A 4 22.514 25.075 23.686 1.00 0.00 H new ATOM 0 HB THR A 4 21.767 26.983 21.892 1.00 0.00 H new ATOM 0 HG1 THR A 4 23.899 26.652 20.801 1.00 0.00 H new ATOM 0 HG21 THR A 4 22.835 28.705 23.436 1.00 0.00 H new ATOM 0 HG22 THR A 4 22.014 27.401 24.327 1.00 0.00 H new ATOM 0 HG23 THR A 4 23.787 27.392 24.169 1.00 0.00 H new ATOM 44 N HIS A 5 20.432 25.050 21.918 1.00 0.00 N ATOM 45 CA HIS A 5 19.308 24.618 21.077 1.00 0.00 C ATOM 46 C HIS A 5 19.458 25.088 19.634 1.00 0.00 C ATOM 47 O HIS A 5 19.143 24.358 18.698 1.00 0.00 O ATOM 48 CB HIS A 5 18.001 25.188 21.669 1.00 0.00 C ATOM 49 CG HIS A 5 17.992 25.184 23.169 1.00 0.00 C ATOM 50 ND1 HIS A 5 18.504 26.203 23.977 1.00 0.00 N ATOM 51 CD2 HIS A 5 17.780 24.080 23.943 1.00 0.00 C ATOM 52 CE1 HIS A 5 18.576 25.695 25.216 1.00 0.00 C ATOM 53 NE2 HIS A 5 18.152 24.409 25.217 1.00 0.00 N ATOM 0 H HIS A 5 20.153 25.682 22.669 1.00 0.00 H new ATOM 0 HA HIS A 5 19.289 23.528 21.066 1.00 0.00 H new ATOM 0 HB2 HIS A 5 17.861 26.208 21.312 1.00 0.00 H new ATOM 0 HB3 HIS A 5 17.157 24.603 21.304 1.00 0.00 H new ATOM 0 HD2 HIS A 5 17.392 23.128 23.612 1.00 0.00 H new ATOM 0 HE1 HIS A 5 18.922 26.233 26.086 1.00 0.00 H new ATOM 0 HE2 HIS A 5 18.116 23.792 26.028 1.00 0.00 H new ATOM 61 N GLU A 6 19.946 26.319 19.453 1.00 0.00 N ATOM 62 CA GLU A 6 20.163 26.917 18.137 1.00 0.00 C ATOM 63 C GLU A 6 21.207 26.124 17.327 1.00 0.00 C ATOM 64 O GLU A 6 21.225 26.180 16.100 1.00 0.00 O ATOM 65 CB GLU A 6 20.563 28.397 18.333 1.00 0.00 C ATOM 66 CG GLU A 6 20.008 29.356 17.266 1.00 0.00 C ATOM 67 CD GLU A 6 20.597 29.095 15.881 1.00 0.00 C ATOM 68 OE1 GLU A 6 21.826 29.201 15.687 1.00 0.00 O ATOM 69 OE2 GLU A 6 19.876 28.648 14.957 1.00 0.00 O ATOM 0 H GLU A 6 20.203 26.933 20.226 1.00 0.00 H new ATOM 0 HA GLU A 6 19.244 26.877 17.552 1.00 0.00 H new ATOM 0 HB2 GLU A 6 20.218 28.726 19.313 1.00 0.00 H new ATOM 0 HB3 GLU A 6 21.651 28.469 18.337 1.00 0.00 H new ATOM 0 HG2 GLU A 6 18.924 29.256 17.221 1.00 0.00 H new ATOM 0 HG3 GLU A 6 20.221 30.384 17.560 1.00 0.00 H new ATOM 76 N ASP A 7 22.092 25.362 17.980 1.00 0.00 N ATOM 77 CA ASP A 7 23.034 24.466 17.290 1.00 0.00 C ATOM 78 C ASP A 7 22.291 23.440 16.446 1.00 0.00 C ATOM 79 O ASP A 7 22.797 22.978 15.419 1.00 0.00 O ATOM 80 CB ASP A 7 23.902 23.633 18.245 1.00 0.00 C ATOM 81 CG ASP A 7 24.897 24.418 19.083 1.00 0.00 C ATOM 82 OD1 ASP A 7 24.483 25.406 19.733 1.00 0.00 O ATOM 83 OD2 ASP A 7 26.056 23.947 19.162 1.00 0.00 O ATOM 0 H ASP A 7 22.177 25.347 18.996 1.00 0.00 H new ATOM 0 HA ASP A 7 23.656 25.137 16.698 1.00 0.00 H new ATOM 0 HB2 ASP A 7 23.244 23.081 18.917 1.00 0.00 H new ATOM 0 HB3 ASP A 7 24.450 22.896 17.659 1.00 0.00 H new ATOM 88 N CYS A 8 21.056 23.147 16.832 1.00 0.00 N ATOM 89 CA CYS A 8 20.260 22.101 16.249 1.00 0.00 C ATOM 90 C CYS A 8 19.038 22.703 15.561 1.00 0.00 C ATOM 91 O CYS A 8 17.981 22.088 15.572 1.00 0.00 O ATOM 92 CB CYS A 8 20.081 21.057 17.354 1.00 0.00 C ATOM 93 SG CYS A 8 21.728 20.380 17.734 1.00 0.00 S ATOM 0 H CYS A 8 20.577 23.650 17.579 1.00 0.00 H new ATOM 0 HA CYS A 8 20.708 21.559 15.416 1.00 0.00 H new ATOM 0 HB2 CYS A 8 19.638 21.509 18.241 1.00 0.00 H new ATOM 0 HB3 CYS A 8 19.406 20.265 17.029 1.00 0.00 H new ATOM 98 N THR A 9 19.202 23.873 14.913 1.00 0.00 N ATOM 99 CA THR A 9 18.134 24.546 14.142 1.00 0.00 C ATOM 100 C THR A 9 17.439 23.609 13.158 1.00 0.00 C ATOM 101 O THR A 9 16.273 23.798 12.815 1.00 0.00 O ATOM 102 CB THR A 9 18.626 25.734 13.282 1.00 0.00 C ATOM 103 OG1 THR A 9 19.817 26.313 13.740 1.00 0.00 O ATOM 104 CG2 THR A 9 17.598 26.861 13.200 1.00 0.00 C ATOM 0 H THR A 9 20.085 24.383 14.909 1.00 0.00 H new ATOM 0 HA THR A 9 17.460 24.893 14.925 1.00 0.00 H new ATOM 0 HB THR A 9 18.792 25.282 12.304 1.00 0.00 H new ATOM 0 HG1 THR A 9 19.643 27.233 14.029 1.00 0.00 H new ATOM 0 HG21 THR A 9 17.993 27.670 12.585 1.00 0.00 H new ATOM 0 HG22 THR A 9 16.678 26.483 12.755 1.00 0.00 H new ATOM 0 HG23 THR A 9 17.389 27.236 14.202 1.00 0.00 H new ATOM 109 N LEU A 10 18.187 22.645 12.615 1.00 0.00 N ATOM 110 CA LEU A 10 17.644 21.652 11.695 1.00 0.00 C ATOM 111 C LEU A 10 16.791 20.604 12.417 1.00 0.00 C ATOM 112 O LEU A 10 15.842 20.081 11.832 1.00 0.00 O ATOM 113 CB LEU A 10 18.826 21.037 10.915 1.00 0.00 C ATOM 114 CG LEU A 10 18.427 20.019 9.823 1.00 0.00 C ATOM 115 CD1 LEU A 10 19.405 20.093 8.650 1.00 0.00 C ATOM 116 CD2 LEU A 10 18.454 18.573 10.334 1.00 0.00 C ATOM 0 H LEU A 10 19.183 22.534 12.803 1.00 0.00 H new ATOM 0 HA LEU A 10 16.959 22.125 10.992 1.00 0.00 H new ATOM 0 HB2 LEU A 10 19.394 21.843 10.450 1.00 0.00 H new ATOM 0 HB3 LEU A 10 19.493 20.545 11.623 1.00 0.00 H new ATOM 0 HG LEU A 10 17.413 20.280 9.521 1.00 0.00 H new ATOM 0 HD11 LEU A 10 19.113 19.371 7.887 1.00 0.00 H new ATOM 0 HD12 LEU A 10 19.388 21.097 8.225 1.00 0.00 H new ATOM 0 HD13 LEU A 10 20.411 19.864 9.000 1.00 0.00 H new ATOM 0 HD21 LEU A 10 18.166 17.897 9.529 1.00 0.00 H new ATOM 0 HD22 LEU A 10 19.460 18.326 10.673 1.00 0.00 H new ATOM 0 HD23 LEU A 10 17.755 18.467 11.164 1.00 0.00 H new ATOM 122 N LEU A 11 17.169 20.228 13.639 1.00 0.00 N ATOM 123 CA LEU A 11 16.446 19.215 14.387 1.00 0.00 C ATOM 124 C LEU A 11 15.089 19.769 14.824 1.00 0.00 C ATOM 125 O LEU A 11 14.990 20.861 15.369 1.00 0.00 O ATOM 126 CB LEU A 11 17.277 18.666 15.561 1.00 0.00 C ATOM 127 CG LEU A 11 18.493 17.783 15.197 1.00 0.00 C ATOM 128 CD1 LEU A 11 18.119 16.590 14.316 1.00 0.00 C ATOM 129 CD2 LEU A 11 19.645 18.513 14.505 1.00 0.00 C ATOM 0 H LEU A 11 17.976 20.615 14.128 1.00 0.00 H new ATOM 0 HA LEU A 11 16.263 18.359 13.738 1.00 0.00 H new ATOM 0 HB2 LEU A 11 17.634 19.511 16.150 1.00 0.00 H new ATOM 0 HB3 LEU A 11 16.615 18.086 16.204 1.00 0.00 H new ATOM 0 HG LEU A 11 18.836 17.451 16.177 1.00 0.00 H new ATOM 0 HD11 LEU A 11 19.013 16.008 14.094 1.00 0.00 H new ATOM 0 HD12 LEU A 11 17.398 15.962 14.840 1.00 0.00 H new ATOM 0 HD13 LEU A 11 17.679 16.949 13.386 1.00 0.00 H new ATOM 0 HD21 LEU A 11 20.448 17.807 14.292 1.00 0.00 H new ATOM 0 HD22 LEU A 11 19.290 18.951 13.572 1.00 0.00 H new ATOM 0 HD23 LEU A 11 20.020 19.302 15.157 1.00 0.00 H new ATOM 135 N CYS A 12 14.058 18.943 14.656 1.00 0.00 N ATOM 136 CA CYS A 12 12.667 19.317 14.893 1.00 0.00 C ATOM 137 C CYS A 12 12.450 19.976 16.264 1.00 0.00 C ATOM 138 O CYS A 12 11.919 21.081 16.341 1.00 0.00 O ATOM 139 CB CYS A 12 11.787 18.066 14.720 1.00 0.00 C ATOM 140 SG CYS A 12 12.334 16.888 13.447 1.00 0.00 S ATOM 0 H CYS A 12 14.169 17.978 14.346 1.00 0.00 H new ATOM 0 HA CYS A 12 12.383 20.074 14.162 1.00 0.00 H new ATOM 0 HB2 CYS A 12 11.738 17.544 15.675 1.00 0.00 H new ATOM 0 HB3 CYS A 12 10.773 18.387 14.480 1.00 0.00 H new ATOM 145 N TYR A 13 12.861 19.283 17.328 1.00 0.00 N ATOM 146 CA TYR A 13 12.761 19.760 18.711 1.00 0.00 C ATOM 147 C TYR A 13 13.918 19.263 19.588 1.00 0.00 C ATOM 148 O TYR A 13 13.960 19.574 20.784 1.00 0.00 O ATOM 149 CB TYR A 13 11.389 19.354 19.301 1.00 0.00 C ATOM 150 CG TYR A 13 10.321 20.435 19.207 1.00 0.00 C ATOM 151 CD1 TYR A 13 10.417 21.578 20.027 1.00 0.00 C ATOM 152 CD2 TYR A 13 9.239 20.309 18.313 1.00 0.00 C ATOM 153 CE1 TYR A 13 9.450 22.599 19.945 1.00 0.00 C ATOM 154 CE2 TYR A 13 8.268 21.329 18.226 1.00 0.00 C ATOM 155 CZ TYR A 13 8.374 22.478 19.039 1.00 0.00 C ATOM 156 OH TYR A 13 7.445 23.467 18.952 1.00 0.00 O ATOM 0 H TYR A 13 13.281 18.357 17.252 1.00 0.00 H new ATOM 0 HA TYR A 13 12.838 20.847 18.700 1.00 0.00 H new ATOM 0 HB2 TYR A 13 11.034 18.463 18.784 1.00 0.00 H new ATOM 0 HB3 TYR A 13 11.523 19.082 20.348 1.00 0.00 H new ATOM 0 HD1 TYR A 13 11.238 21.671 20.723 1.00 0.00 H new ATOM 0 HD2 TYR A 13 9.153 19.429 17.693 1.00 0.00 H new ATOM 0 HE1 TYR A 13 9.532 23.473 20.574 1.00 0.00 H new ATOM 0 HE2 TYR A 13 7.443 21.230 17.536 1.00 0.00 H new ATOM 0 HH TYR A 13 6.773 23.227 18.280 1.00 0.00 H new ATOM 166 N ASP A 14 14.906 18.605 18.967 1.00 0.00 N ATOM 167 CA ASP A 14 15.967 17.863 19.643 1.00 0.00 C ATOM 168 C ASP A 14 15.417 16.974 20.779 1.00 0.00 C ATOM 169 O ASP A 14 14.251 16.573 20.742 1.00 0.00 O ATOM 170 CB ASP A 14 17.188 18.756 19.955 1.00 0.00 C ATOM 171 CG ASP A 14 16.925 19.750 21.087 1.00 0.00 C ATOM 172 OD1 ASP A 14 16.713 19.285 22.227 1.00 0.00 O ATOM 173 OD2 ASP A 14 16.730 20.971 20.863 1.00 0.00 O ATOM 0 H ASP A 14 14.987 18.576 17.951 1.00 0.00 H new ATOM 0 HA ASP A 14 16.388 17.127 18.958 1.00 0.00 H new ATOM 0 HB2 ASP A 14 18.035 18.124 20.223 1.00 0.00 H new ATOM 0 HB3 ASP A 14 17.470 19.304 19.056 1.00 0.00 H new ATOM 178 N THR A 15 16.258 16.559 21.720 1.00 0.00 N ATOM 179 CA THR A 15 15.793 15.749 22.843 1.00 0.00 C ATOM 180 C THR A 15 16.576 16.071 24.100 1.00 0.00 C ATOM 181 O THR A 15 17.764 16.351 24.029 1.00 0.00 O ATOM 182 CB THR A 15 15.776 14.259 22.491 1.00 0.00 C ATOM 183 OG1 THR A 15 15.129 13.544 23.518 1.00 0.00 O ATOM 184 CG2 THR A 15 17.164 13.659 22.306 1.00 0.00 C ATOM 0 H THR A 15 17.257 16.767 21.730 1.00 0.00 H new ATOM 0 HA THR A 15 14.756 16.008 23.056 1.00 0.00 H new ATOM 0 HB THR A 15 15.250 14.177 21.540 1.00 0.00 H new ATOM 0 HG1 THR A 15 15.115 12.590 23.294 1.00 0.00 H new ATOM 0 HG21 THR A 15 17.073 12.601 22.059 1.00 0.00 H new ATOM 0 HG22 THR A 15 17.680 14.178 21.498 1.00 0.00 H new ATOM 0 HG23 THR A 15 17.734 13.768 23.229 1.00 0.00 H new ATOM 189 N ILE A 16 15.909 15.981 25.251 1.00 0.00 N ATOM 190 CA ILE A 16 16.469 16.314 26.566 1.00 0.00 C ATOM 191 C ILE A 16 17.098 17.719 26.583 1.00 0.00 C ATOM 192 O ILE A 16 18.315 17.895 26.564 1.00 0.00 O ATOM 193 CB ILE A 16 17.421 15.199 27.085 1.00 0.00 C ATOM 194 CG1 ILE A 16 16.847 13.769 26.939 1.00 0.00 C ATOM 195 CG2 ILE A 16 17.804 15.445 28.558 1.00 0.00 C ATOM 196 CD1 ILE A 16 15.499 13.515 27.628 1.00 0.00 C ATOM 0 H ILE A 16 14.940 15.667 25.298 1.00 0.00 H new ATOM 0 HA ILE A 16 15.644 16.354 27.277 1.00 0.00 H new ATOM 0 HB ILE A 16 18.305 15.256 26.450 1.00 0.00 H new ATOM 0 HG12 ILE A 16 16.738 13.549 25.877 1.00 0.00 H new ATOM 0 HG13 ILE A 16 17.576 13.063 27.338 1.00 0.00 H new ATOM 0 HG21 ILE A 16 18.470 14.652 28.898 1.00 0.00 H new ATOM 0 HG22 ILE A 16 18.310 16.407 28.647 1.00 0.00 H new ATOM 0 HG23 ILE A 16 16.903 15.451 29.172 1.00 0.00 H new ATOM 0 HD11 ILE A 16 15.193 12.482 27.460 1.00 0.00 H new ATOM 0 HD12 ILE A 16 15.598 13.695 28.699 1.00 0.00 H new ATOM 0 HD13 ILE A 16 14.747 14.188 27.215 1.00 0.00 H new ATOM 200 N GLY A 17 16.248 18.743 26.690 1.00 0.00 N ATOM 201 CA GLY A 17 16.686 20.136 26.738 1.00 0.00 C ATOM 202 C GLY A 17 17.334 20.576 25.431 1.00 0.00 C ATOM 203 O GLY A 17 16.628 21.092 24.558 1.00 0.00 O ATOM 0 H GLY A 17 15.236 18.627 26.746 1.00 0.00 H new ATOM 0 HA2 GLY A 17 15.831 20.778 26.953 1.00 0.00 H new ATOM 0 HA3 GLY A 17 17.395 20.265 27.556 1.00 0.00 H new ATOM 207 N THR A 18 18.654 20.428 25.346 1.00 0.00 N ATOM 208 CA THR A 18 19.457 20.775 24.174 1.00 0.00 C ATOM 209 C THR A 18 19.752 19.552 23.309 1.00 0.00 C ATOM 210 O THR A 18 19.724 19.642 22.081 1.00 0.00 O ATOM 211 CB THR A 18 20.794 21.361 24.656 1.00 0.00 C ATOM 212 OG1 THR A 18 20.598 22.458 25.522 1.00 0.00 O ATOM 213 CG2 THR A 18 21.637 21.864 23.496 1.00 0.00 C ATOM 0 H THR A 18 19.212 20.052 26.113 1.00 0.00 H new ATOM 0 HA THR A 18 18.896 21.493 23.575 1.00 0.00 H new ATOM 0 HB THR A 18 21.302 20.548 25.174 1.00 0.00 H new ATOM 0 HG1 THR A 18 19.777 22.930 25.271 1.00 0.00 H new ATOM 0 HG21 THR A 18 22.574 22.271 23.877 1.00 0.00 H new ATOM 0 HG22 THR A 18 21.849 21.039 22.816 1.00 0.00 H new ATOM 0 HG23 THR A 18 21.093 22.644 22.962 1.00 0.00 H new ATOM 218 N CYS A 19 20.124 18.438 23.944 1.00 0.00 N ATOM 219 CA CYS A 19 20.484 17.186 23.288 1.00 0.00 C ATOM 220 C CYS A 19 20.777 16.087 24.309 1.00 0.00 C ATOM 221 O CYS A 19 20.959 16.358 25.497 1.00 0.00 O ATOM 222 CB CYS A 19 21.711 17.369 22.389 1.00 0.00 C ATOM 223 SG CYS A 19 23.331 17.679 23.108 1.00 0.00 S ATOM 0 H CYS A 19 20.184 18.384 24.961 1.00 0.00 H new ATOM 0 HA CYS A 19 19.630 16.890 22.680 1.00 0.00 H new ATOM 0 HB2 CYS A 19 21.797 16.472 21.776 1.00 0.00 H new ATOM 0 HB3 CYS A 19 21.495 18.197 21.714 1.00 0.00 H new ATOM 228 N VAL A 20 20.920 14.851 23.831 1.00 0.00 N ATOM 229 CA VAL A 20 21.237 13.701 24.690 1.00 0.00 C ATOM 230 C VAL A 20 22.503 13.025 24.195 1.00 0.00 C ATOM 231 O VAL A 20 22.826 13.077 23.016 1.00 0.00 O ATOM 232 CB VAL A 20 20.043 12.723 24.786 1.00 0.00 C ATOM 233 CG1 VAL A 20 19.851 11.858 23.530 1.00 0.00 C ATOM 234 CG2 VAL A 20 20.143 11.804 26.007 1.00 0.00 C ATOM 0 H VAL A 20 20.821 14.615 22.844 1.00 0.00 H new ATOM 0 HA VAL A 20 21.421 14.054 25.705 1.00 0.00 H new ATOM 0 HB VAL A 20 19.172 13.371 24.886 1.00 0.00 H new ATOM 0 HG11 VAL A 20 18.996 11.197 23.671 1.00 0.00 H new ATOM 0 HG12 VAL A 20 19.675 12.502 22.668 1.00 0.00 H new ATOM 0 HG13 VAL A 20 20.747 11.261 23.359 1.00 0.00 H new ATOM 0 HG21 VAL A 20 19.282 11.136 26.031 1.00 0.00 H new ATOM 0 HG22 VAL A 20 21.058 11.215 25.945 1.00 0.00 H new ATOM 0 HG23 VAL A 20 20.160 12.406 26.915 1.00 0.00 H new ATOM 238 N ASP A 21 23.264 12.409 25.093 1.00 0.00 N ATOM 239 CA ASP A 21 24.494 11.698 24.720 1.00 0.00 C ATOM 240 C ASP A 21 25.505 12.601 23.982 1.00 0.00 C ATOM 241 O ASP A 21 26.356 12.127 23.222 1.00 0.00 O ATOM 242 CB ASP A 21 24.179 10.389 23.981 1.00 0.00 C ATOM 243 CG ASP A 21 23.879 9.219 24.923 1.00 0.00 C ATOM 244 OD1 ASP A 21 22.777 9.125 25.528 1.00 0.00 O ATOM 245 OD2 ASP A 21 24.721 8.294 24.898 1.00 0.00 O ATOM 0 H ASP A 21 23.054 12.385 26.091 1.00 0.00 H new ATOM 0 HA ASP A 21 25.001 11.414 25.642 1.00 0.00 H new ATOM 0 HB2 ASP A 21 23.323 10.547 23.325 1.00 0.00 H new ATOM 0 HB3 ASP A 21 25.024 10.127 23.345 1.00 0.00 H new ATOM 250 N GLY A 22 25.471 13.916 24.243 1.00 0.00 N ATOM 251 CA GLY A 22 26.316 14.878 23.542 1.00 0.00 C ATOM 252 C GLY A 22 25.964 15.023 22.068 1.00 0.00 C ATOM 253 O GLY A 22 26.742 15.665 21.367 1.00 0.00 O ATOM 0 H GLY A 22 24.859 14.335 24.943 1.00 0.00 H new ATOM 0 HA2 GLY A 22 26.228 15.850 24.027 1.00 0.00 H new ATOM 0 HA3 GLY A 22 27.358 14.570 23.632 1.00 0.00 H new ATOM 257 N LYS A 23 24.786 14.552 21.632 1.00 0.00 N ATOM 258 CA LYS A 23 24.343 14.535 20.229 1.00 0.00 C ATOM 259 C LYS A 23 22.849 14.872 20.106 1.00 0.00 C ATOM 260 O LYS A 23 21.984 14.226 20.690 1.00 0.00 O ATOM 261 CB LYS A 23 24.656 13.134 19.643 1.00 0.00 C ATOM 262 CG LYS A 23 24.824 13.150 18.113 1.00 0.00 C ATOM 263 CD LYS A 23 24.954 11.765 17.442 1.00 0.00 C ATOM 264 CE LYS A 23 26.024 10.846 18.062 1.00 0.00 C ATOM 265 NZ LYS A 23 26.338 9.688 17.182 1.00 0.00 N ATOM 0 H LYS A 23 24.092 14.159 22.268 1.00 0.00 H new ATOM 0 HA LYS A 23 24.877 15.300 19.665 1.00 0.00 H new ATOM 0 HB2 LYS A 23 25.568 12.750 20.100 1.00 0.00 H new ATOM 0 HB3 LYS A 23 23.853 12.447 19.908 1.00 0.00 H new ATOM 0 HG2 LYS A 23 23.969 13.666 17.677 1.00 0.00 H new ATOM 0 HG3 LYS A 23 25.709 13.737 17.869 1.00 0.00 H new ATOM 0 HD2 LYS A 23 23.989 11.261 17.491 1.00 0.00 H new ATOM 0 HD3 LYS A 23 25.185 11.908 16.386 1.00 0.00 H new ATOM 0 HE2 LYS A 23 26.933 11.419 18.246 1.00 0.00 H new ATOM 0 HE3 LYS A 23 25.675 10.483 19.029 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 27.062 9.094 17.635 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 25.477 9.126 17.027 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 26.695 10.033 16.268 1.00 0.00 H new ATOM 279 N CYS A 24 22.521 15.897 19.327 1.00 0.00 N ATOM 280 CA CYS A 24 21.123 16.268 19.089 1.00 0.00 C ATOM 281 C CYS A 24 20.356 15.172 18.350 1.00 0.00 C ATOM 282 O CYS A 24 20.912 14.501 17.482 1.00 0.00 O ATOM 283 CB CYS A 24 21.059 17.555 18.272 1.00 0.00 C ATOM 284 SG CYS A 24 21.487 19.030 19.199 1.00 0.00 S ATOM 0 H CYS A 24 23.201 16.488 18.848 1.00 0.00 H new ATOM 0 HA CYS A 24 20.657 16.412 20.064 1.00 0.00 H new ATOM 0 HB2 CYS A 24 21.732 17.466 17.420 1.00 0.00 H new ATOM 0 HB3 CYS A 24 20.052 17.669 17.872 1.00 0.00 H new ATOM 289 N LYS A 25 19.061 15.039 18.651 1.00 0.00 N ATOM 290 CA LYS A 25 18.182 14.054 18.006 1.00 0.00 C ATOM 291 C LYS A 25 16.746 14.560 17.942 1.00 0.00 C ATOM 292 O LYS A 25 16.167 14.828 18.982 1.00 0.00 O ATOM 293 CB LYS A 25 18.215 12.726 18.794 1.00 0.00 C ATOM 294 CG LYS A 25 19.297 11.739 18.332 1.00 0.00 C ATOM 295 CD LYS A 25 19.327 10.512 19.254 1.00 0.00 C ATOM 296 CE LYS A 25 20.311 9.454 18.742 1.00 0.00 C ATOM 297 NZ LYS A 25 20.461 8.359 19.729 1.00 0.00 N ATOM 0 H LYS A 25 18.589 15.612 19.351 1.00 0.00 H new ATOM 0 HA LYS A 25 18.543 13.894 16.990 1.00 0.00 H new ATOM 0 HB2 LYS A 25 18.370 12.948 19.850 1.00 0.00 H new ATOM 0 HB3 LYS A 25 17.241 12.244 18.710 1.00 0.00 H new ATOM 0 HG2 LYS A 25 19.100 11.427 17.306 1.00 0.00 H new ATOM 0 HG3 LYS A 25 20.271 12.229 18.335 1.00 0.00 H new ATOM 0 HD2 LYS A 25 19.610 10.818 20.261 1.00 0.00 H new ATOM 0 HD3 LYS A 25 18.328 10.081 19.321 1.00 0.00 H new ATOM 0 HE2 LYS A 25 19.957 9.050 17.793 1.00 0.00 H new ATOM 0 HE3 LYS A 25 21.281 9.914 18.551 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 21.131 7.652 19.364 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 20.820 8.746 20.625 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 19.538 7.909 19.891 1.00 0.00 H new ATOM 311 N CYS A 26 16.180 14.664 16.739 1.00 0.00 N ATOM 312 CA CYS A 26 14.786 15.083 16.533 1.00 0.00 C ATOM 313 C CYS A 26 13.805 14.049 17.104 1.00 0.00 C ATOM 314 O CYS A 26 14.012 12.849 16.901 1.00 0.00 O ATOM 315 CB CYS A 26 14.521 15.287 15.026 1.00 0.00 C ATOM 316 SG CYS A 26 12.773 15.198 14.504 1.00 0.00 S ATOM 0 H CYS A 26 16.676 14.459 15.872 1.00 0.00 H new ATOM 0 HA CYS A 26 14.629 16.023 17.061 1.00 0.00 H new ATOM 0 HB2 CYS A 26 14.918 16.260 14.736 1.00 0.00 H new ATOM 0 HB3 CYS A 26 15.084 14.535 14.473 1.00 0.00 H new ATOM 321 N MET A 27 12.732 14.529 17.747 1.00 0.00 N ATOM 322 CA MET A 27 11.696 13.726 18.422 1.00 0.00 C ATOM 323 C MET A 27 10.475 14.581 18.808 1.00 0.00 C ATOM 324 O MET A 27 10.405 15.752 18.368 1.00 0.00 O ATOM 325 CB MET A 27 12.319 13.103 19.702 1.00 0.00 C ATOM 326 CG MET A 27 12.738 11.633 19.544 1.00 0.00 C ATOM 327 SD MET A 27 11.675 10.421 20.392 1.00 0.00 S ATOM 328 CE MET A 27 10.160 10.561 19.403 1.00 0.00 C ATOM 0 H MET A 27 12.552 15.531 17.816 1.00 0.00 H new ATOM 0 HA MET A 27 11.351 12.951 17.738 1.00 0.00 H new ATOM 0 HB2 MET A 27 13.191 13.689 19.991 1.00 0.00 H new ATOM 0 HB3 MET A 27 11.600 13.179 20.517 1.00 0.00 H new ATOM 0 HG2 MET A 27 12.759 11.391 18.481 1.00 0.00 H new ATOM 0 HG3 MET A 27 13.756 11.521 19.917 1.00 0.00 H new ATOM 0 HE1 MET A 27 9.405 9.879 19.795 1.00 0.00 H new ATOM 0 HE2 MET A 27 9.786 11.584 19.453 1.00 0.00 H new ATOM 0 HE3 MET A 27 10.377 10.304 18.366 1.00 0.00 H new