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 Set 1.1: A 5 HIS : no HD1:sc= 0.0929 K(o=0.093,f=-2.4!) USER MOD Set 1.2: A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 ALA N :NH3+ -167:sc= 1.2 (180deg=0.939) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 96:sc= 1.27 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 72:sc= 1.13 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 139:sc= 1.09 (180deg=0.0858) USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 28.596 17.282 22.360 1.00 0.00 N ATOM 2 CA ALA A 1 29.022 17.791 21.045 1.00 0.00 C ATOM 3 C ALA A 1 28.189 18.986 20.602 1.00 0.00 C ATOM 4 O ALA A 1 28.726 19.832 19.894 1.00 0.00 O ATOM 5 CB ALA A 1 29.111 16.703 19.964 1.00 0.00 C ATOM 0 H1 ALA A 1 29.312 16.623 22.726 1.00 0.00 H new ATOM 0 H2 ALA A 1 28.487 18.077 23.021 1.00 0.00 H new ATOM 0 H3 ALA A 1 27.687 16.786 22.262 1.00 0.00 H new ATOM 0 HA ALA A 1 30.044 18.144 21.179 1.00 0.00 H new ATOM 0 HB1 ALA A 1 29.430 17.151 19.023 1.00 0.00 H new ATOM 0 HB2 ALA A 1 29.833 15.945 20.269 1.00 0.00 H new ATOM 0 HB3 ALA A 1 28.133 16.240 19.832 1.00 0.00 H new ATOM 13 N CYS A 2 26.962 19.134 21.108 1.00 0.00 N ATOM 14 CA CYS A 2 26.055 20.223 20.756 1.00 0.00 C ATOM 15 C CYS A 2 26.430 21.522 21.471 1.00 0.00 C ATOM 16 O CYS A 2 26.427 21.580 22.704 1.00 0.00 O ATOM 17 CB CYS A 2 24.633 19.808 21.143 1.00 0.00 C ATOM 18 SG CYS A 2 24.296 18.059 20.854 1.00 0.00 S ATOM 0 H CYS A 2 26.566 18.485 21.788 1.00 0.00 H new ATOM 0 HA CYS A 2 26.125 20.410 19.684 1.00 0.00 H new ATOM 0 HB2 CYS A 2 24.471 20.033 22.197 1.00 0.00 H new ATOM 0 HB3 CYS A 2 23.920 20.407 20.576 1.00 0.00 H new ATOM 23 N VAL A 3 26.768 22.560 20.708 1.00 0.00 N ATOM 24 CA VAL A 3 27.095 23.878 21.268 1.00 0.00 C ATOM 25 C VAL A 3 25.862 24.516 21.903 1.00 0.00 C ATOM 26 O VAL A 3 25.983 25.109 22.975 1.00 0.00 O ATOM 27 CB VAL A 3 27.708 24.806 20.194 1.00 0.00 C ATOM 28 CG1 VAL A 3 28.096 26.174 20.773 1.00 0.00 C ATOM 29 CG2 VAL A 3 28.987 24.192 19.603 1.00 0.00 C ATOM 0 H VAL A 3 26.824 22.516 19.690 1.00 0.00 H new ATOM 0 HA VAL A 3 27.844 23.735 22.047 1.00 0.00 H new ATOM 0 HB VAL A 3 26.941 24.927 19.429 1.00 0.00 H new ATOM 0 HG11 VAL A 3 28.523 26.795 19.985 1.00 0.00 H new ATOM 0 HG12 VAL A 3 27.210 26.662 21.179 1.00 0.00 H new ATOM 0 HG13 VAL A 3 28.831 26.038 21.566 1.00 0.00 H new ATOM 0 HG21 VAL A 3 29.399 24.864 18.850 1.00 0.00 H new ATOM 0 HG22 VAL A 3 29.720 24.043 20.396 1.00 0.00 H new ATOM 0 HG23 VAL A 3 28.751 23.233 19.143 1.00 0.00 H new ATOM 33 N THR A 4 24.695 24.325 21.284 1.00 0.00 N ATOM 34 CA THR A 4 23.435 24.991 21.637 1.00 0.00 C ATOM 35 C THR A 4 22.237 24.259 21.030 1.00 0.00 C ATOM 36 O THR A 4 22.382 23.271 20.316 1.00 0.00 O ATOM 37 CB THR A 4 23.423 26.458 21.104 1.00 0.00 C ATOM 38 OG1 THR A 4 24.357 26.673 20.061 1.00 0.00 O ATOM 39 CG2 THR A 4 23.717 27.466 22.214 1.00 0.00 C ATOM 0 H THR A 4 24.596 23.683 20.498 1.00 0.00 H new ATOM 0 HA THR A 4 23.360 24.982 22.724 1.00 0.00 H new ATOM 0 HB THR A 4 22.416 26.608 20.715 1.00 0.00 H new ATOM 0 HG1 THR A 4 24.307 27.605 19.764 1.00 0.00 H new ATOM 0 HG21 THR A 4 23.700 28.475 21.803 1.00 0.00 H new ATOM 0 HG22 THR A 4 22.961 27.379 22.994 1.00 0.00 H new ATOM 0 HG23 THR A 4 24.701 27.264 22.638 1.00 0.00 H new ATOM 44 N HIS A 5 21.029 24.769 21.275 1.00 0.00 N ATOM 45 CA HIS A 5 19.792 24.276 20.664 1.00 0.00 C ATOM 46 C HIS A 5 19.760 24.507 19.150 1.00 0.00 C ATOM 47 O HIS A 5 19.291 23.650 18.407 1.00 0.00 O ATOM 48 CB HIS A 5 18.585 24.978 21.320 1.00 0.00 C ATOM 49 CG HIS A 5 18.688 25.139 22.820 1.00 0.00 C ATOM 50 ND1 HIS A 5 19.524 26.054 23.466 1.00 0.00 N ATOM 51 CD2 HIS A 5 18.036 24.396 23.754 1.00 0.00 C ATOM 52 CE1 HIS A 5 19.360 25.829 24.781 1.00 0.00 C ATOM 53 NE2 HIS A 5 18.477 24.842 24.982 1.00 0.00 N ATOM 0 H HIS A 5 20.879 25.550 21.914 1.00 0.00 H new ATOM 0 HA HIS A 5 19.745 23.200 20.831 1.00 0.00 H new ATOM 0 HB2 HIS A 5 18.466 25.963 20.870 1.00 0.00 H new ATOM 0 HB3 HIS A 5 17.683 24.411 21.090 1.00 0.00 H new ATOM 0 HD2 HIS A 5 17.316 23.612 23.570 1.00 0.00 H new ATOM 0 HE1 HIS A 5 19.869 26.369 25.566 1.00 0.00 H new ATOM 0 HE2 HIS A 5 18.181 24.482 25.889 1.00 0.00 H new ATOM 61 N GLU A 6 20.254 25.664 18.696 1.00 0.00 N ATOM 62 CA GLU A 6 20.337 26.006 17.266 1.00 0.00 C ATOM 63 C GLU A 6 21.157 24.970 16.492 1.00 0.00 C ATOM 64 O GLU A 6 20.847 24.659 15.342 1.00 0.00 O ATOM 65 CB GLU A 6 20.899 27.438 17.114 1.00 0.00 C ATOM 66 CG GLU A 6 21.557 27.794 15.759 1.00 0.00 C ATOM 67 CD GLU A 6 22.993 27.251 15.611 1.00 0.00 C ATOM 68 OE1 GLU A 6 23.732 27.171 16.622 1.00 0.00 O ATOM 69 OE2 GLU A 6 23.431 26.862 14.498 1.00 0.00 O ATOM 0 H GLU A 6 20.610 26.396 19.311 1.00 0.00 H new ATOM 0 HA GLU A 6 19.338 25.985 16.831 1.00 0.00 H new ATOM 0 HB2 GLU A 6 20.086 28.142 17.291 1.00 0.00 H new ATOM 0 HB3 GLU A 6 21.636 27.598 17.901 1.00 0.00 H new ATOM 0 HG2 GLU A 6 20.942 27.398 14.951 1.00 0.00 H new ATOM 0 HG3 GLU A 6 21.573 28.878 15.646 1.00 0.00 H new ATOM 76 N ASP A 7 22.164 24.381 17.138 1.00 0.00 N ATOM 77 CA ASP A 7 22.998 23.324 16.560 1.00 0.00 C ATOM 78 C ASP A 7 22.172 22.094 16.166 1.00 0.00 C ATOM 79 O ASP A 7 22.574 21.318 15.299 1.00 0.00 O ATOM 80 CB ASP A 7 24.085 22.932 17.589 1.00 0.00 C ATOM 81 CG ASP A 7 25.541 23.154 17.167 1.00 0.00 C ATOM 82 OD1 ASP A 7 25.796 23.945 16.224 1.00 0.00 O ATOM 83 OD2 ASP A 7 26.408 22.604 17.884 1.00 0.00 O ATOM 0 H ASP A 7 22.428 24.628 18.092 1.00 0.00 H new ATOM 0 HA ASP A 7 23.459 23.704 15.648 1.00 0.00 H new ATOM 0 HB2 ASP A 7 23.906 23.495 18.505 1.00 0.00 H new ATOM 0 HB3 ASP A 7 23.958 21.877 17.834 1.00 0.00 H new ATOM 88 N CYS A 8 20.978 21.964 16.744 1.00 0.00 N ATOM 89 CA CYS A 8 20.064 20.860 16.522 1.00 0.00 C ATOM 90 C CYS A 8 18.835 21.264 15.711 1.00 0.00 C ATOM 91 O CYS A 8 17.844 20.541 15.716 1.00 0.00 O ATOM 92 CB CYS A 8 19.667 20.280 17.879 1.00 0.00 C ATOM 93 SG CYS A 8 21.056 19.851 18.958 1.00 0.00 S ATOM 0 H CYS A 8 20.614 22.653 17.402 1.00 0.00 H new ATOM 0 HA CYS A 8 20.573 20.103 15.925 1.00 0.00 H new ATOM 0 HB2 CYS A 8 19.034 21.001 18.395 1.00 0.00 H new ATOM 0 HB3 CYS A 8 19.064 19.387 17.714 1.00 0.00 H new ATOM 98 N THR A 9 18.902 22.365 14.957 1.00 0.00 N ATOM 99 CA THR A 9 17.754 22.871 14.179 1.00 0.00 C ATOM 100 C THR A 9 17.232 21.864 13.159 1.00 0.00 C ATOM 101 O THR A 9 16.031 21.804 12.918 1.00 0.00 O ATOM 102 CB THR A 9 18.086 24.208 13.492 1.00 0.00 C ATOM 103 OG1 THR A 9 18.397 25.162 14.474 1.00 0.00 O ATOM 104 CG2 THR A 9 16.934 24.809 12.693 1.00 0.00 C ATOM 0 H THR A 9 19.745 22.932 14.865 1.00 0.00 H new ATOM 0 HA THR A 9 16.954 23.036 14.901 1.00 0.00 H new ATOM 0 HB THR A 9 18.907 23.983 12.811 1.00 0.00 H new ATOM 0 HG1 THR A 9 19.369 25.211 14.586 1.00 0.00 H new ATOM 0 HG21 THR A 9 17.255 25.749 12.243 1.00 0.00 H new ATOM 0 HG22 THR A 9 16.634 24.115 11.908 1.00 0.00 H new ATOM 0 HG23 THR A 9 16.089 24.994 13.356 1.00 0.00 H new ATOM 109 N LEU A 10 18.118 21.063 12.552 1.00 0.00 N ATOM 110 CA LEU A 10 17.716 20.027 11.596 1.00 0.00 C ATOM 111 C LEU A 10 16.793 18.982 12.242 1.00 0.00 C ATOM 112 O LEU A 10 16.075 18.273 11.538 1.00 0.00 O ATOM 113 CB LEU A 10 18.993 19.452 10.946 1.00 0.00 C ATOM 114 CG LEU A 10 18.741 18.468 9.783 1.00 0.00 C ATOM 115 CD1 LEU A 10 19.779 18.666 8.676 1.00 0.00 C ATOM 116 CD2 LEU A 10 18.840 17.008 10.232 1.00 0.00 C ATOM 0 H LEU A 10 19.125 21.115 12.709 1.00 0.00 H new ATOM 0 HA LEU A 10 17.104 20.450 10.799 1.00 0.00 H new ATOM 0 HB2 LEU A 10 19.601 20.279 10.578 1.00 0.00 H new ATOM 0 HB3 LEU A 10 19.577 18.944 11.713 1.00 0.00 H new ATOM 0 HG LEU A 10 17.733 18.676 9.424 1.00 0.00 H new ATOM 0 HD11 LEU A 10 19.585 17.964 7.865 1.00 0.00 H new ATOM 0 HD12 LEU A 10 19.715 19.686 8.296 1.00 0.00 H new ATOM 0 HD13 LEU A 10 20.777 18.490 9.077 1.00 0.00 H new ATOM 0 HD21 LEU A 10 18.656 16.352 9.381 1.00 0.00 H new ATOM 0 HD22 LEU A 10 19.837 16.816 10.629 1.00 0.00 H new ATOM 0 HD23 LEU A 10 18.098 16.814 11.007 1.00 0.00 H new ATOM 122 N LEU A 11 16.822 18.867 13.569 1.00 0.00 N ATOM 123 CA LEU A 11 16.000 17.938 14.311 1.00 0.00 C ATOM 124 C LEU A 11 14.675 18.619 14.671 1.00 0.00 C ATOM 125 O LEU A 11 14.646 19.756 15.131 1.00 0.00 O ATOM 126 CB LEU A 11 16.799 17.405 15.521 1.00 0.00 C ATOM 127 CG LEU A 11 18.083 16.602 15.193 1.00 0.00 C ATOM 128 CD1 LEU A 11 17.893 15.513 14.133 1.00 0.00 C ATOM 129 CD2 LEU A 11 19.275 17.439 14.729 1.00 0.00 C ATOM 0 H LEU A 11 17.432 19.431 14.161 1.00 0.00 H new ATOM 0 HA LEU A 11 15.739 17.063 13.716 1.00 0.00 H new ATOM 0 HB2 LEU A 11 17.076 18.252 16.149 1.00 0.00 H new ATOM 0 HB3 LEU A 11 16.140 16.771 16.114 1.00 0.00 H new ATOM 0 HG LEU A 11 18.298 16.161 16.167 1.00 0.00 H new ATOM 0 HD11 LEU A 11 18.840 15.000 13.964 1.00 0.00 H new ATOM 0 HD12 LEU A 11 17.148 14.795 14.478 1.00 0.00 H new ATOM 0 HD13 LEU A 11 17.555 15.967 13.201 1.00 0.00 H new ATOM 0 HD21 LEU A 11 20.122 16.784 14.525 1.00 0.00 H new ATOM 0 HD22 LEU A 11 19.008 17.980 13.821 1.00 0.00 H new ATOM 0 HD23 LEU A 11 19.546 18.150 15.509 1.00 0.00 H new ATOM 135 N CYS A 12 13.584 17.861 14.538 1.00 0.00 N ATOM 136 CA CYS A 12 12.222 18.313 14.807 1.00 0.00 C ATOM 137 C CYS A 12 12.114 19.149 16.093 1.00 0.00 C ATOM 138 O CYS A 12 11.587 20.262 16.074 1.00 0.00 O ATOM 139 CB CYS A 12 11.329 17.061 14.878 1.00 0.00 C ATOM 140 SG CYS A 12 11.839 15.755 16.054 1.00 0.00 S ATOM 0 H CYS A 12 13.628 16.889 14.232 1.00 0.00 H new ATOM 0 HA CYS A 12 11.898 18.977 14.006 1.00 0.00 H new ATOM 0 HB2 CYS A 12 10.319 17.378 15.138 1.00 0.00 H new ATOM 0 HB3 CYS A 12 11.279 16.622 13.882 1.00 0.00 H new ATOM 145 N TYR A 13 12.654 18.608 17.187 1.00 0.00 N ATOM 146 CA TYR A 13 12.694 19.244 18.506 1.00 0.00 C ATOM 147 C TYR A 13 13.704 18.582 19.454 1.00 0.00 C ATOM 148 O TYR A 13 13.734 18.859 20.654 1.00 0.00 O ATOM 149 CB TYR A 13 11.272 19.290 19.118 1.00 0.00 C ATOM 150 CG TYR A 13 10.744 20.700 19.348 1.00 0.00 C ATOM 151 CD1 TYR A 13 11.376 21.553 20.279 1.00 0.00 C ATOM 152 CD2 TYR A 13 9.640 21.176 18.612 1.00 0.00 C ATOM 153 CE1 TYR A 13 10.910 22.872 20.473 1.00 0.00 C ATOM 154 CE2 TYR A 13 9.171 22.490 18.805 1.00 0.00 C ATOM 155 CZ TYR A 13 9.799 23.339 19.737 1.00 0.00 C ATOM 156 OH TYR A 13 9.314 24.594 19.921 1.00 0.00 O ATOM 0 H TYR A 13 13.089 17.686 17.179 1.00 0.00 H new ATOM 0 HA TYR A 13 13.046 20.266 18.369 1.00 0.00 H new ATOM 0 HB2 TYR A 13 10.586 18.759 18.458 1.00 0.00 H new ATOM 0 HB3 TYR A 13 11.279 18.756 20.068 1.00 0.00 H new ATOM 0 HD1 TYR A 13 12.222 21.194 20.847 1.00 0.00 H new ATOM 0 HD2 TYR A 13 9.152 20.530 17.897 1.00 0.00 H new ATOM 0 HE1 TYR A 13 11.402 23.521 21.182 1.00 0.00 H new ATOM 0 HE2 TYR A 13 8.326 22.848 18.236 1.00 0.00 H new ATOM 0 HH TYR A 13 8.548 24.739 19.327 1.00 0.00 H new ATOM 166 N ASP A 14 14.591 17.754 18.908 1.00 0.00 N ATOM 167 CA ASP A 14 15.491 16.856 19.611 1.00 0.00 C ATOM 168 C ASP A 14 14.801 15.885 20.603 1.00 0.00 C ATOM 169 O ASP A 14 13.788 16.209 21.214 1.00 0.00 O ATOM 170 CB ASP A 14 16.710 17.648 20.107 1.00 0.00 C ATOM 171 CG ASP A 14 17.458 16.819 21.129 1.00 0.00 C ATOM 172 OD1 ASP A 14 18.247 15.934 20.730 1.00 0.00 O ATOM 173 OD2 ASP A 14 16.999 16.886 22.289 1.00 0.00 O ATOM 0 H ASP A 14 14.704 17.692 17.896 1.00 0.00 H new ATOM 0 HA ASP A 14 15.886 16.117 18.914 1.00 0.00 H new ATOM 0 HB2 ASP A 14 17.364 17.894 19.271 1.00 0.00 H new ATOM 0 HB3 ASP A 14 16.391 18.592 20.549 1.00 0.00 H new ATOM 178 N THR A 15 15.424 14.751 20.901 1.00 0.00 N ATOM 179 CA THR A 15 14.806 13.674 21.685 1.00 0.00 C ATOM 180 C THR A 15 14.950 13.897 23.187 1.00 0.00 C ATOM 181 O THR A 15 14.084 13.470 23.941 1.00 0.00 O ATOM 182 CB THR A 15 15.366 12.292 21.312 1.00 0.00 C ATOM 183 OG1 THR A 15 15.534 12.178 19.918 1.00 0.00 O ATOM 184 CG2 THR A 15 14.470 11.141 21.755 1.00 0.00 C ATOM 0 H THR A 15 16.379 14.546 20.606 1.00 0.00 H new ATOM 0 HA THR A 15 13.746 13.698 21.434 1.00 0.00 H new ATOM 0 HB THR A 15 16.320 12.220 21.835 1.00 0.00 H new ATOM 0 HG1 THR A 15 16.292 12.730 19.634 1.00 0.00 H new ATOM 0 HG21 THR A 15 14.922 10.194 21.461 1.00 0.00 H new ATOM 0 HG22 THR A 15 14.353 11.167 22.838 1.00 0.00 H new ATOM 0 HG23 THR A 15 13.493 11.238 21.282 1.00 0.00 H new ATOM 189 N ILE A 16 15.970 14.630 23.644 1.00 0.00 N ATOM 190 CA ILE A 16 16.224 14.868 25.072 1.00 0.00 C ATOM 191 C ILE A 16 16.562 16.342 25.302 1.00 0.00 C ATOM 192 O ILE A 16 17.718 16.746 25.320 1.00 0.00 O ATOM 193 CB ILE A 16 17.297 13.897 25.650 1.00 0.00 C ATOM 194 CG1 ILE A 16 16.914 12.396 25.538 1.00 0.00 C ATOM 195 CG2 ILE A 16 17.627 14.204 27.127 1.00 0.00 C ATOM 196 CD1 ILE A 16 15.751 11.926 26.428 1.00 0.00 C ATOM 0 H ILE A 16 16.649 15.079 23.030 1.00 0.00 H new ATOM 0 HA ILE A 16 15.313 14.647 25.629 1.00 0.00 H new ATOM 0 HB ILE A 16 18.173 14.073 25.026 1.00 0.00 H new ATOM 0 HG12 ILE A 16 16.659 12.184 24.500 1.00 0.00 H new ATOM 0 HG13 ILE A 16 17.793 11.799 25.779 1.00 0.00 H new ATOM 0 HG21 ILE A 16 18.379 13.501 27.485 1.00 0.00 H new ATOM 0 HG22 ILE A 16 18.011 15.221 27.210 1.00 0.00 H new ATOM 0 HG23 ILE A 16 16.724 14.107 27.729 1.00 0.00 H new ATOM 0 HD11 ILE A 16 15.574 10.863 26.265 1.00 0.00 H new ATOM 0 HD12 ILE A 16 16.003 12.095 27.475 1.00 0.00 H new ATOM 0 HD13 ILE A 16 14.851 12.486 26.176 1.00 0.00 H new ATOM 200 N GLY A 17 15.530 17.163 25.519 1.00 0.00 N ATOM 201 CA GLY A 17 15.698 18.590 25.804 1.00 0.00 C ATOM 202 C GLY A 17 16.449 19.315 24.688 1.00 0.00 C ATOM 203 O GLY A 17 15.830 19.658 23.681 1.00 0.00 O ATOM 0 H GLY A 17 14.557 16.857 25.502 1.00 0.00 H new ATOM 0 HA2 GLY A 17 14.719 19.050 25.940 1.00 0.00 H new ATOM 0 HA3 GLY A 17 16.239 18.710 26.742 1.00 0.00 H new ATOM 207 N THR A 18 17.751 19.548 24.864 1.00 0.00 N ATOM 208 CA THR A 18 18.619 20.150 23.837 1.00 0.00 C ATOM 209 C THR A 18 19.262 19.090 22.947 1.00 0.00 C ATOM 210 O THR A 18 19.331 19.274 21.735 1.00 0.00 O ATOM 211 CB THR A 18 19.786 20.949 24.461 1.00 0.00 C ATOM 212 OG1 THR A 18 19.349 21.794 25.508 1.00 0.00 O ATOM 213 CG2 THR A 18 20.500 21.821 23.424 1.00 0.00 C ATOM 0 H THR A 18 18.242 19.324 25.730 1.00 0.00 H new ATOM 0 HA THR A 18 17.965 20.804 23.260 1.00 0.00 H new ATOM 0 HB THR A 18 20.474 20.200 24.853 1.00 0.00 H new ATOM 0 HG1 THR A 18 20.115 22.281 25.877 1.00 0.00 H new ATOM 0 HG21 THR A 18 21.313 22.365 23.904 1.00 0.00 H new ATOM 0 HG22 THR A 18 20.904 21.189 22.633 1.00 0.00 H new ATOM 0 HG23 THR A 18 19.792 22.530 22.995 1.00 0.00 H new ATOM 218 N CYS A 19 19.770 18.018 23.560 1.00 0.00 N ATOM 219 CA CYS A 19 20.551 16.978 22.903 1.00 0.00 C ATOM 220 C CYS A 19 20.560 15.669 23.691 1.00 0.00 C ATOM 221 O CYS A 19 20.466 15.659 24.919 1.00 0.00 O ATOM 222 CB CYS A 19 22.008 17.447 22.797 1.00 0.00 C ATOM 223 SG CYS A 19 22.316 17.943 21.118 1.00 0.00 S ATOM 0 H CYS A 19 19.643 17.849 24.558 1.00 0.00 H new ATOM 0 HA CYS A 19 20.096 16.801 21.929 1.00 0.00 H new ATOM 0 HB2 CYS A 19 22.189 18.279 23.478 1.00 0.00 H new ATOM 0 HB3 CYS A 19 22.687 16.645 23.086 1.00 0.00 H new ATOM 228 N VAL A 20 20.900 14.573 23.012 1.00 0.00 N ATOM 229 CA VAL A 20 20.963 13.225 23.596 1.00 0.00 C ATOM 230 C VAL A 20 22.410 12.780 23.751 1.00 0.00 C ATOM 231 O VAL A 20 23.104 12.623 22.755 1.00 0.00 O ATOM 232 CB VAL A 20 20.258 12.196 22.676 1.00 0.00 C ATOM 233 CG1 VAL A 20 20.044 10.871 23.423 1.00 0.00 C ATOM 234 CG2 VAL A 20 18.900 12.669 22.152 1.00 0.00 C ATOM 0 H VAL A 20 21.145 14.593 22.022 1.00 0.00 H new ATOM 0 HA VAL A 20 20.468 13.268 24.566 1.00 0.00 H new ATOM 0 HB VAL A 20 20.921 12.068 21.820 1.00 0.00 H new ATOM 0 HG11 VAL A 20 19.548 10.158 22.764 1.00 0.00 H new ATOM 0 HG12 VAL A 20 21.008 10.468 23.733 1.00 0.00 H new ATOM 0 HG13 VAL A 20 19.424 11.045 24.302 1.00 0.00 H new ATOM 0 HG21 VAL A 20 18.467 11.897 21.516 1.00 0.00 H new ATOM 0 HG22 VAL A 20 18.233 12.863 22.992 1.00 0.00 H new ATOM 0 HG23 VAL A 20 19.032 13.584 21.574 1.00 0.00 H new ATOM 238 N ASP A 21 22.894 12.569 24.977 1.00 0.00 N ATOM 239 CA ASP A 21 24.285 12.146 25.239 1.00 0.00 C ATOM 240 C ASP A 21 25.324 13.045 24.550 1.00 0.00 C ATOM 241 O ASP A 21 26.437 12.638 24.211 1.00 0.00 O ATOM 242 CB ASP A 21 24.507 10.650 24.925 1.00 0.00 C ATOM 243 CG ASP A 21 23.694 9.689 25.793 1.00 0.00 C ATOM 244 OD1 ASP A 21 23.133 10.123 26.831 1.00 0.00 O ATOM 245 OD2 ASP A 21 23.634 8.492 25.425 1.00 0.00 O ATOM 0 H ASP A 21 22.336 12.685 25.823 1.00 0.00 H new ATOM 0 HA ASP A 21 24.442 12.272 26.310 1.00 0.00 H new ATOM 0 HB2 ASP A 21 24.259 10.471 23.879 1.00 0.00 H new ATOM 0 HB3 ASP A 21 25.566 10.420 25.046 1.00 0.00 H new ATOM 250 N GLY A 22 24.961 14.309 24.334 1.00 0.00 N ATOM 251 CA GLY A 22 25.810 15.267 23.644 1.00 0.00 C ATOM 252 C GLY A 22 25.683 15.208 22.126 1.00 0.00 C ATOM 253 O GLY A 22 26.523 15.791 21.449 1.00 0.00 O ATOM 0 H GLY A 22 24.066 14.694 24.635 1.00 0.00 H new ATOM 0 HA2 GLY A 22 25.560 16.272 23.983 1.00 0.00 H new ATOM 0 HA3 GLY A 22 26.849 15.086 23.921 1.00 0.00 H new ATOM 257 N LYS A 23 24.641 14.582 21.580 1.00 0.00 N ATOM 258 CA LYS A 23 24.396 14.463 20.142 1.00 0.00 C ATOM 259 C LYS A 23 22.951 14.824 19.808 1.00 0.00 C ATOM 260 O LYS A 23 22.001 14.322 20.399 1.00 0.00 O ATOM 261 CB LYS A 23 24.745 13.036 19.680 1.00 0.00 C ATOM 262 CG LYS A 23 24.494 12.818 18.177 1.00 0.00 C ATOM 263 CD LYS A 23 25.067 11.479 17.702 1.00 0.00 C ATOM 264 CE LYS A 23 24.734 11.254 16.222 1.00 0.00 C ATOM 265 NZ LYS A 23 25.516 10.129 15.665 1.00 0.00 N ATOM 0 H LYS A 23 23.921 14.129 22.143 1.00 0.00 H new ATOM 0 HA LYS A 23 25.034 15.166 19.607 1.00 0.00 H new ATOM 0 HB2 LYS A 23 25.793 12.833 19.902 1.00 0.00 H new ATOM 0 HB3 LYS A 23 24.154 12.319 20.250 1.00 0.00 H new ATOM 0 HG2 LYS A 23 23.423 12.848 17.978 1.00 0.00 H new ATOM 0 HG3 LYS A 23 24.947 13.631 17.609 1.00 0.00 H new ATOM 0 HD2 LYS A 23 26.148 11.467 17.845 1.00 0.00 H new ATOM 0 HD3 LYS A 23 24.657 10.667 18.302 1.00 0.00 H new ATOM 0 HE2 LYS A 23 23.669 11.050 16.113 1.00 0.00 H new ATOM 0 HE3 LYS A 23 24.944 12.162 15.657 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 25.271 9.999 14.663 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 26.532 10.337 15.749 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 25.296 9.259 16.191 1.00 0.00 H new ATOM 279 N CYS A 24 22.779 15.715 18.836 1.00 0.00 N ATOM 280 CA CYS A 24 21.457 16.127 18.370 1.00 0.00 C ATOM 281 C CYS A 24 20.765 14.953 17.666 1.00 0.00 C ATOM 282 O CYS A 24 21.301 14.436 16.680 1.00 0.00 O ATOM 283 CB CYS A 24 21.578 17.278 17.348 1.00 0.00 C ATOM 284 SG CYS A 24 22.401 18.834 17.794 1.00 0.00 S ATOM 0 H CYS A 24 23.550 16.172 18.349 1.00 0.00 H new ATOM 0 HA CYS A 24 20.882 16.453 19.237 1.00 0.00 H new ATOM 0 HB2 CYS A 24 22.097 16.879 16.477 1.00 0.00 H new ATOM 0 HB3 CYS A 24 20.567 17.530 17.029 1.00 0.00 H new ATOM 289 N LYS A 25 19.555 14.583 18.098 1.00 0.00 N ATOM 290 CA LYS A 25 18.762 13.542 17.413 1.00 0.00 C ATOM 291 C LYS A 25 17.277 13.800 17.586 1.00 0.00 C ATOM 292 O LYS A 25 16.849 14.142 18.671 1.00 0.00 O ATOM 293 CB LYS A 25 19.090 12.140 17.969 1.00 0.00 C ATOM 294 CG LYS A 25 18.561 11.011 17.054 1.00 0.00 C ATOM 295 CD LYS A 25 18.061 9.786 17.833 1.00 0.00 C ATOM 296 CE LYS A 25 17.590 8.661 16.901 1.00 0.00 C ATOM 297 NZ LYS A 25 16.258 8.931 16.305 1.00 0.00 N ATOM 0 H LYS A 25 19.099 14.985 18.917 1.00 0.00 H new ATOM 0 HA LYS A 25 19.021 13.580 16.355 1.00 0.00 H new ATOM 0 HB2 LYS A 25 20.169 12.039 18.081 1.00 0.00 H new ATOM 0 HB3 LYS A 25 18.655 12.034 18.963 1.00 0.00 H new ATOM 0 HG2 LYS A 25 17.748 11.400 16.441 1.00 0.00 H new ATOM 0 HG3 LYS A 25 19.354 10.702 16.373 1.00 0.00 H new ATOM 0 HD2 LYS A 25 18.860 9.414 18.474 1.00 0.00 H new ATOM 0 HD3 LYS A 25 17.240 10.083 18.486 1.00 0.00 H new ATOM 0 HE2 LYS A 25 18.320 8.526 16.103 1.00 0.00 H new ATOM 0 HE3 LYS A 25 17.551 7.725 17.459 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 16.260 8.644 15.305 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 15.532 8.391 16.818 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 16.047 9.947 16.373 1.00 0.00 H new ATOM 311 N CYS A 26 16.476 13.590 16.551 1.00 0.00 N ATOM 312 CA CYS A 26 15.014 13.700 16.594 1.00 0.00 C ATOM 313 C CYS A 26 14.402 12.310 16.743 1.00 0.00 C ATOM 314 O CYS A 26 14.943 11.381 16.136 1.00 0.00 O ATOM 315 CB CYS A 26 14.519 14.334 15.270 1.00 0.00 C ATOM 316 SG CYS A 26 12.731 14.306 14.922 1.00 0.00 S ATOM 0 H CYS A 26 16.829 13.331 15.630 1.00 0.00 H new ATOM 0 HA CYS A 26 14.717 14.320 17.440 1.00 0.00 H new ATOM 0 HB2 CYS A 26 14.845 15.374 15.256 1.00 0.00 H new ATOM 0 HB3 CYS A 26 15.027 13.829 14.448 1.00 0.00 H new ATOM 321 N MET A 27 13.281 12.225 17.471 1.00 0.00 N ATOM 322 CA MET A 27 12.473 11.010 17.639 1.00 0.00 C ATOM 323 C MET A 27 13.245 9.783 18.159 1.00 0.00 C ATOM 324 O MET A 27 13.047 9.504 19.365 1.00 0.00 O ATOM 325 CB MET A 27 11.739 10.742 16.312 1.00 0.00 C ATOM 326 CG MET A 27 10.629 9.709 16.422 1.00 0.00 C ATOM 327 SD MET A 27 9.726 9.482 14.867 1.00 0.00 S ATOM 328 CE MET A 27 8.398 8.419 15.438 1.00 0.00 C ATOM 0 H MET A 27 12.899 13.025 17.975 1.00 0.00 H new ATOM 0 HA MET A 27 11.754 11.190 18.438 1.00 0.00 H new ATOM 0 HB2 MET A 27 11.317 11.678 15.946 1.00 0.00 H new ATOM 0 HB3 MET A 27 12.462 10.406 15.569 1.00 0.00 H new ATOM 0 HG2 MET A 27 11.056 8.755 16.732 1.00 0.00 H new ATOM 0 HG3 MET A 27 9.931 10.014 17.201 1.00 0.00 H new ATOM 0 HE1 MET A 27 7.740 8.178 14.603 1.00 0.00 H new ATOM 0 HE2 MET A 27 8.818 7.500 15.846 1.00 0.00 H new ATOM 0 HE3 MET A 27 7.828 8.933 16.212 1.00 0.00 H new TER 338 MET A 27