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+ 178:sc= 0.245 (180deg=0.22) USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.445 USER MOD Single : A 5 HIS : no HD1:sc=-0.00848 K(o=-0.0085,f=-4.4!) USER MOD Single : A 9 THR OG1 : rot 73:sc= 0.75 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot -55:sc= 0.408 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00835) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 MET CE :methyl 179:sc= 0 (180deg=-0.00202) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 32.364 20.964 22.768 1.00 0.00 N ATOM 2 CA ALA A 1 32.802 21.639 21.529 1.00 0.00 C ATOM 3 C ALA A 1 31.762 22.642 21.020 1.00 0.00 C ATOM 4 O ALA A 1 31.607 22.847 19.820 1.00 0.00 O ATOM 5 CB ALA A 1 33.212 20.616 20.463 1.00 0.00 C ATOM 0 H1 ALA A 1 33.082 20.270 23.058 1.00 0.00 H new ATOM 0 H2 ALA A 1 32.239 21.669 23.522 1.00 0.00 H new ATOM 0 H3 ALA A 1 31.461 20.477 22.597 1.00 0.00 H new ATOM 0 HA ALA A 1 33.689 22.227 21.766 1.00 0.00 H new ATOM 0 HB1 ALA A 1 33.530 21.138 19.561 1.00 0.00 H new ATOM 0 HB2 ALA A 1 34.035 20.008 20.840 1.00 0.00 H new ATOM 0 HB3 ALA A 1 32.363 19.973 20.230 1.00 0.00 H new ATOM 13 N CYS A 2 30.977 23.201 21.924 1.00 0.00 N ATOM 14 CA CYS A 2 29.869 24.098 21.689 1.00 0.00 C ATOM 15 C CYS A 2 30.060 25.271 22.661 1.00 0.00 C ATOM 16 O CYS A 2 30.552 25.066 23.774 1.00 0.00 O ATOM 17 CB CYS A 2 28.626 23.242 21.989 1.00 0.00 C ATOM 18 SG CYS A 2 28.899 21.976 23.284 1.00 0.00 S ATOM 0 H CYS A 2 31.112 23.022 22.919 1.00 0.00 H new ATOM 0 HA CYS A 2 29.784 24.516 20.686 1.00 0.00 H new ATOM 0 HB2 CYS A 2 27.811 23.896 22.299 1.00 0.00 H new ATOM 0 HB3 CYS A 2 28.306 22.748 21.072 1.00 0.00 H new ATOM 23 N VAL A 3 29.661 26.484 22.274 1.00 0.00 N ATOM 24 CA VAL A 3 29.844 27.672 23.128 1.00 0.00 C ATOM 25 C VAL A 3 28.501 28.240 23.566 1.00 0.00 C ATOM 26 O VAL A 3 28.362 28.662 24.717 1.00 0.00 O ATOM 27 CB VAL A 3 30.747 28.729 22.452 1.00 0.00 C ATOM 28 CG1 VAL A 3 31.013 29.937 23.363 1.00 0.00 C ATOM 29 CG2 VAL A 3 32.116 28.134 22.090 1.00 0.00 C ATOM 0 H VAL A 3 29.210 26.675 21.379 1.00 0.00 H new ATOM 0 HA VAL A 3 30.367 27.361 24.032 1.00 0.00 H new ATOM 0 HB VAL A 3 30.208 29.049 21.560 1.00 0.00 H new ATOM 0 HG11 VAL A 3 31.652 30.651 22.843 1.00 0.00 H new ATOM 0 HG12 VAL A 3 30.067 30.415 23.619 1.00 0.00 H new ATOM 0 HG13 VAL A 3 31.509 29.603 24.274 1.00 0.00 H new ATOM 0 HG21 VAL A 3 32.731 28.899 21.616 1.00 0.00 H new ATOM 0 HG22 VAL A 3 32.610 27.780 22.995 1.00 0.00 H new ATOM 0 HG23 VAL A 3 31.980 27.300 21.402 1.00 0.00 H new ATOM 33 N THR A 4 27.495 28.227 22.694 1.00 0.00 N ATOM 34 CA THR A 4 26.156 28.763 22.970 1.00 0.00 C ATOM 35 C THR A 4 25.159 28.229 21.933 1.00 0.00 C ATOM 36 O THR A 4 25.524 27.456 21.051 1.00 0.00 O ATOM 37 CB THR A 4 26.157 30.325 22.964 1.00 0.00 C ATOM 38 OG1 THR A 4 27.325 30.880 23.526 1.00 0.00 O ATOM 39 CG2 THR A 4 25.053 30.949 23.827 1.00 0.00 C ATOM 0 H THR A 4 27.586 27.837 21.756 1.00 0.00 H new ATOM 0 HA THR A 4 25.855 28.434 23.965 1.00 0.00 H new ATOM 0 HB THR A 4 26.038 30.544 21.903 1.00 0.00 H new ATOM 0 HG1 THR A 4 27.271 31.858 23.494 1.00 0.00 H new ATOM 0 HG21 THR A 4 25.119 32.036 23.772 1.00 0.00 H new ATOM 0 HG22 THR A 4 24.079 30.625 23.461 1.00 0.00 H new ATOM 0 HG23 THR A 4 25.176 30.630 24.862 1.00 0.00 H new ATOM 44 N HIS A 5 23.901 28.661 22.020 1.00 0.00 N ATOM 45 CA HIS A 5 22.842 28.296 21.076 1.00 0.00 C ATOM 46 C HIS A 5 23.156 28.721 19.641 1.00 0.00 C ATOM 47 O HIS A 5 22.997 27.929 18.719 1.00 0.00 O ATOM 48 CB HIS A 5 21.491 28.852 21.573 1.00 0.00 C ATOM 49 CG HIS A 5 21.477 30.287 22.069 1.00 0.00 C ATOM 50 ND1 HIS A 5 22.142 31.375 21.497 1.00 0.00 N ATOM 51 CD2 HIS A 5 20.791 30.739 23.160 1.00 0.00 C ATOM 52 CE1 HIS A 5 21.825 32.450 22.234 1.00 0.00 C ATOM 53 NE2 HIS A 5 21.010 32.097 23.242 1.00 0.00 N ATOM 0 H HIS A 5 23.583 29.285 22.761 1.00 0.00 H new ATOM 0 HA HIS A 5 22.777 27.208 21.042 1.00 0.00 H new ATOM 0 HB2 HIS A 5 20.770 28.768 20.760 1.00 0.00 H new ATOM 0 HB3 HIS A 5 21.137 28.211 22.380 1.00 0.00 H new ATOM 0 HD2 HIS A 5 20.190 30.144 23.832 1.00 0.00 H new ATOM 0 HE1 HIS A 5 22.174 33.454 22.044 1.00 0.00 H new ATOM 0 HE2 HIS A 5 20.621 32.725 23.945 1.00 0.00 H new ATOM 61 N GLU A 6 23.652 29.943 19.457 1.00 0.00 N ATOM 62 CA GLU A 6 24.097 30.494 18.176 1.00 0.00 C ATOM 63 C GLU A 6 25.088 29.556 17.478 1.00 0.00 C ATOM 64 O GLU A 6 25.015 29.352 16.260 1.00 0.00 O ATOM 65 CB GLU A 6 24.779 31.840 18.484 1.00 0.00 C ATOM 66 CG GLU A 6 25.392 32.572 17.278 1.00 0.00 C ATOM 67 CD GLU A 6 26.499 33.527 17.741 1.00 0.00 C ATOM 68 OE1 GLU A 6 27.527 33.036 18.264 1.00 0.00 O ATOM 69 OE2 GLU A 6 26.350 34.765 17.622 1.00 0.00 O ATOM 0 H GLU A 6 23.760 30.604 20.226 1.00 0.00 H new ATOM 0 HA GLU A 6 23.247 30.618 17.505 1.00 0.00 H new ATOM 0 HB2 GLU A 6 24.046 32.499 18.951 1.00 0.00 H new ATOM 0 HB3 GLU A 6 25.566 31.667 19.218 1.00 0.00 H new ATOM 0 HG2 GLU A 6 25.799 31.847 16.573 1.00 0.00 H new ATOM 0 HG3 GLU A 6 24.618 33.130 16.751 1.00 0.00 H new ATOM 76 N ASP A 7 25.995 28.958 18.258 1.00 0.00 N ATOM 77 CA ASP A 7 27.027 28.055 17.742 1.00 0.00 C ATOM 78 C ASP A 7 26.434 26.779 17.146 1.00 0.00 C ATOM 79 O ASP A 7 27.125 26.036 16.449 1.00 0.00 O ATOM 80 CB ASP A 7 28.085 27.756 18.809 1.00 0.00 C ATOM 81 CG ASP A 7 28.650 29.062 19.343 1.00 0.00 C ATOM 82 OD1 ASP A 7 29.633 29.600 18.795 1.00 0.00 O ATOM 83 OD2 ASP A 7 28.058 29.638 20.277 1.00 0.00 O ATOM 0 H ASP A 7 26.033 29.088 19.269 1.00 0.00 H new ATOM 0 HA ASP A 7 27.527 28.570 16.922 1.00 0.00 H new ATOM 0 HB2 ASP A 7 27.644 27.179 19.622 1.00 0.00 H new ATOM 0 HB3 ASP A 7 28.884 27.149 18.384 1.00 0.00 H new ATOM 88 N CYS A 8 25.146 26.550 17.383 1.00 0.00 N ATOM 89 CA CYS A 8 24.410 25.397 16.923 1.00 0.00 C ATOM 90 C CYS A 8 23.032 25.817 16.392 1.00 0.00 C ATOM 91 O CYS A 8 22.093 25.035 16.467 1.00 0.00 O ATOM 92 CB CYS A 8 24.347 24.408 18.098 1.00 0.00 C ATOM 93 SG CYS A 8 25.924 24.078 18.945 1.00 0.00 S ATOM 0 H CYS A 8 24.571 27.195 17.924 1.00 0.00 H new ATOM 0 HA CYS A 8 24.899 24.907 16.081 1.00 0.00 H new ATOM 0 HB2 CYS A 8 23.636 24.789 18.831 1.00 0.00 H new ATOM 0 HB3 CYS A 8 23.949 23.462 17.731 1.00 0.00 H new ATOM 98 N THR A 9 22.905 27.033 15.838 1.00 0.00 N ATOM 99 CA THR A 9 21.637 27.566 15.294 1.00 0.00 C ATOM 100 C THR A 9 20.978 26.603 14.304 1.00 0.00 C ATOM 101 O THR A 9 19.768 26.629 14.102 1.00 0.00 O ATOM 102 CB THR A 9 21.867 28.911 14.571 1.00 0.00 C ATOM 103 OG1 THR A 9 22.499 29.849 15.403 1.00 0.00 O ATOM 104 CG2 THR A 9 20.585 29.609 14.111 1.00 0.00 C ATOM 0 H THR A 9 23.686 27.684 15.752 1.00 0.00 H new ATOM 0 HA THR A 9 20.977 27.702 16.151 1.00 0.00 H new ATOM 0 HB THR A 9 22.473 28.625 13.712 1.00 0.00 H new ATOM 0 HG1 THR A 9 23.438 29.597 15.526 1.00 0.00 H new ATOM 0 HG21 THR A 9 20.839 30.545 13.614 1.00 0.00 H new ATOM 0 HG22 THR A 9 20.048 28.963 13.416 1.00 0.00 H new ATOM 0 HG23 THR A 9 19.954 29.817 14.975 1.00 0.00 H new ATOM 109 N LEU A 10 21.787 25.777 13.631 1.00 0.00 N ATOM 110 CA LEU A 10 21.304 24.766 12.698 1.00 0.00 C ATOM 111 C LEU A 10 20.369 23.745 13.358 1.00 0.00 C ATOM 112 O LEU A 10 19.547 23.141 12.666 1.00 0.00 O ATOM 113 CB LEU A 10 22.491 24.079 11.987 1.00 0.00 C ATOM 114 CG LEU A 10 23.541 23.417 12.911 1.00 0.00 C ATOM 115 CD1 LEU A 10 24.072 22.125 12.292 1.00 0.00 C ATOM 116 CD2 LEU A 10 24.746 24.332 13.162 1.00 0.00 C ATOM 0 H LEU A 10 22.803 25.796 13.723 1.00 0.00 H new ATOM 0 HA LEU A 10 20.702 25.279 11.948 1.00 0.00 H new ATOM 0 HB2 LEU A 10 22.095 23.318 11.315 1.00 0.00 H new ATOM 0 HB3 LEU A 10 22.996 24.820 11.367 1.00 0.00 H new ATOM 0 HG LEU A 10 23.030 23.216 13.853 1.00 0.00 H new ATOM 0 HD11 LEU A 10 24.809 21.678 12.959 1.00 0.00 H new ATOM 0 HD12 LEU A 10 23.248 21.428 12.142 1.00 0.00 H new ATOM 0 HD13 LEU A 10 24.539 22.346 11.332 1.00 0.00 H new ATOM 0 HD21 LEU A 10 25.457 23.826 13.815 1.00 0.00 H new ATOM 0 HD22 LEU A 10 25.229 24.567 12.213 1.00 0.00 H new ATOM 0 HD23 LEU A 10 24.410 25.254 13.636 1.00 0.00 H new ATOM 122 N LEU A 11 20.550 23.499 14.656 1.00 0.00 N ATOM 123 CA LEU A 11 19.725 22.598 15.432 1.00 0.00 C ATOM 124 C LEU A 11 18.401 23.281 15.750 1.00 0.00 C ATOM 125 O LEU A 11 18.375 24.431 16.171 1.00 0.00 O ATOM 126 CB LEU A 11 20.437 22.242 16.740 1.00 0.00 C ATOM 127 CG LEU A 11 21.903 21.809 16.601 1.00 0.00 C ATOM 128 CD1 LEU A 11 22.357 21.411 17.995 1.00 0.00 C ATOM 129 CD2 LEU A 11 22.144 20.690 15.586 1.00 0.00 C ATOM 0 H LEU A 11 21.294 23.935 15.201 1.00 0.00 H new ATOM 0 HA LEU A 11 19.545 21.688 14.860 1.00 0.00 H new ATOM 0 HB2 LEU A 11 20.393 23.106 17.403 1.00 0.00 H new ATOM 0 HB3 LEU A 11 19.884 21.438 17.227 1.00 0.00 H new ATOM 0 HG LEU A 11 22.485 22.639 16.199 1.00 0.00 H new ATOM 0 HD11 LEU A 11 23.399 21.091 17.961 1.00 0.00 H new ATOM 0 HD12 LEU A 11 22.261 22.264 18.666 1.00 0.00 H new ATOM 0 HD13 LEU A 11 21.738 20.591 18.359 1.00 0.00 H new ATOM 0 HD21 LEU A 11 23.207 20.450 15.555 1.00 0.00 H new ATOM 0 HD22 LEU A 11 21.580 19.805 15.880 1.00 0.00 H new ATOM 0 HD23 LEU A 11 21.817 21.017 14.599 1.00 0.00 H new ATOM 135 N CYS A 12 17.312 22.528 15.630 1.00 0.00 N ATOM 136 CA CYS A 12 15.969 22.990 15.952 1.00 0.00 C ATOM 137 C CYS A 12 15.891 23.703 17.310 1.00 0.00 C ATOM 138 O CYS A 12 15.305 24.775 17.401 1.00 0.00 O ATOM 139 CB CYS A 12 15.068 21.743 15.938 1.00 0.00 C ATOM 140 SG CYS A 12 15.595 20.345 16.999 1.00 0.00 S ATOM 0 H CYS A 12 17.340 21.563 15.300 1.00 0.00 H new ATOM 0 HA CYS A 12 15.649 23.732 15.220 1.00 0.00 H new ATOM 0 HB2 CYS A 12 14.065 22.043 16.241 1.00 0.00 H new ATOM 0 HB3 CYS A 12 14.997 21.385 14.911 1.00 0.00 H new ATOM 145 N TYR A 13 16.468 23.075 18.338 1.00 0.00 N ATOM 146 CA TYR A 13 16.451 23.529 19.731 1.00 0.00 C ATOM 147 C TYR A 13 17.561 22.860 20.565 1.00 0.00 C ATOM 148 O TYR A 13 17.514 22.910 21.792 1.00 0.00 O ATOM 149 CB TYR A 13 15.048 23.256 20.346 1.00 0.00 C ATOM 150 CG TYR A 13 14.071 24.423 20.305 1.00 0.00 C ATOM 151 CD1 TYR A 13 14.174 25.463 21.255 1.00 0.00 C ATOM 152 CD2 TYR A 13 13.059 24.475 19.325 1.00 0.00 C ATOM 153 CE1 TYR A 13 13.300 26.570 21.198 1.00 0.00 C ATOM 154 CE2 TYR A 13 12.198 25.589 19.251 1.00 0.00 C ATOM 155 CZ TYR A 13 12.326 26.645 20.177 1.00 0.00 C ATOM 156 OH TYR A 13 11.511 27.727 20.063 1.00 0.00 O ATOM 0 H TYR A 13 16.980 22.201 18.218 1.00 0.00 H new ATOM 0 HA TYR A 13 16.649 24.601 19.748 1.00 0.00 H new ATOM 0 HB2 TYR A 13 14.600 22.412 19.822 1.00 0.00 H new ATOM 0 HB3 TYR A 13 15.180 22.952 21.385 1.00 0.00 H new ATOM 0 HD1 TYR A 13 14.925 25.411 22.029 1.00 0.00 H new ATOM 0 HD2 TYR A 13 12.943 23.658 18.628 1.00 0.00 H new ATOM 0 HE1 TYR A 13 13.376 27.358 21.933 1.00 0.00 H new ATOM 0 HE2 TYR A 13 11.439 25.634 18.484 1.00 0.00 H new ATOM 0 HH TYR A 13 10.906 27.602 19.302 1.00 0.00 H new ATOM 166 N ASP A 14 18.585 22.286 19.915 1.00 0.00 N ATOM 167 CA ASP A 14 19.583 21.421 20.567 1.00 0.00 C ATOM 168 C ASP A 14 18.921 20.185 21.203 1.00 0.00 C ATOM 169 O ASP A 14 17.705 19.985 21.180 1.00 0.00 O ATOM 170 CB ASP A 14 20.539 22.226 21.502 1.00 0.00 C ATOM 171 CG ASP A 14 21.422 21.355 22.415 1.00 0.00 C ATOM 172 OD1 ASP A 14 22.192 20.524 21.882 1.00 0.00 O ATOM 173 OD2 ASP A 14 21.198 21.376 23.648 1.00 0.00 O ATOM 0 H ASP A 14 18.746 22.409 18.915 1.00 0.00 H new ATOM 0 HA ASP A 14 20.247 21.018 19.803 1.00 0.00 H new ATOM 0 HB2 ASP A 14 21.183 22.855 20.887 1.00 0.00 H new ATOM 0 HB3 ASP A 14 19.942 22.893 22.124 1.00 0.00 H new ATOM 178 N THR A 15 19.752 19.251 21.632 1.00 0.00 N ATOM 179 CA THR A 15 19.383 18.047 22.355 1.00 0.00 C ATOM 180 C THR A 15 18.683 18.394 23.664 1.00 0.00 C ATOM 181 O THR A 15 17.916 17.577 24.174 1.00 0.00 O ATOM 182 CB THR A 15 20.640 17.201 22.677 1.00 0.00 C ATOM 183 OG1 THR A 15 21.859 17.688 22.132 1.00 0.00 O ATOM 184 CG2 THR A 15 20.477 15.779 22.145 1.00 0.00 C ATOM 0 H THR A 15 20.758 19.316 21.476 1.00 0.00 H new ATOM 0 HA THR A 15 18.705 17.477 21.720 1.00 0.00 H new ATOM 0 HB THR A 15 20.710 17.250 23.764 1.00 0.00 H new ATOM 0 HG1 THR A 15 21.765 17.792 21.162 1.00 0.00 H new ATOM 0 HG21 THR A 15 21.369 15.198 22.380 1.00 0.00 H new ATOM 0 HG22 THR A 15 19.608 15.314 22.611 1.00 0.00 H new ATOM 0 HG23 THR A 15 20.337 15.809 21.064 1.00 0.00 H new ATOM 189 N ILE A 16 18.968 19.581 24.226 1.00 0.00 N ATOM 190 CA ILE A 16 18.394 20.035 25.497 1.00 0.00 C ATOM 191 C ILE A 16 18.153 21.549 25.531 1.00 0.00 C ATOM 192 O ILE A 16 17.037 21.985 25.820 1.00 0.00 O ATOM 193 CB ILE A 16 19.287 19.624 26.710 1.00 0.00 C ATOM 194 CG1 ILE A 16 19.687 18.127 26.723 1.00 0.00 C ATOM 195 CG2 ILE A 16 18.569 19.974 28.034 1.00 0.00 C ATOM 196 CD1 ILE A 16 20.595 17.696 27.884 1.00 0.00 C ATOM 0 H ILE A 16 19.608 20.255 23.805 1.00 0.00 H new ATOM 0 HA ILE A 16 17.427 19.538 25.578 1.00 0.00 H new ATOM 0 HB ILE A 16 20.212 20.191 26.606 1.00 0.00 H new ATOM 0 HG12 ILE A 16 18.778 17.526 26.753 1.00 0.00 H new ATOM 0 HG13 ILE A 16 20.191 17.895 25.785 1.00 0.00 H new ATOM 0 HG21 ILE A 16 19.197 19.685 28.876 1.00 0.00 H new ATOM 0 HG22 ILE A 16 18.381 21.047 28.073 1.00 0.00 H new ATOM 0 HG23 ILE A 16 17.622 19.437 28.087 1.00 0.00 H new ATOM 0 HD11 ILE A 16 20.814 16.632 27.799 1.00 0.00 H new ATOM 0 HD12 ILE A 16 21.526 18.262 27.848 1.00 0.00 H new ATOM 0 HD13 ILE A 16 20.090 17.887 28.831 1.00 0.00 H new ATOM 200 N GLY A 17 19.209 22.346 25.380 1.00 0.00 N ATOM 201 CA GLY A 17 19.091 23.801 25.441 1.00 0.00 C ATOM 202 C GLY A 17 20.344 24.556 25.022 1.00 0.00 C ATOM 203 O GLY A 17 20.241 25.717 24.614 1.00 0.00 O ATOM 0 H GLY A 17 20.157 22.008 25.214 1.00 0.00 H new ATOM 0 HA2 GLY A 17 18.264 24.112 24.802 1.00 0.00 H new ATOM 0 HA3 GLY A 17 18.833 24.089 26.460 1.00 0.00 H new ATOM 207 N THR A 18 21.515 23.944 25.172 1.00 0.00 N ATOM 208 CA THR A 18 22.787 24.530 24.744 1.00 0.00 C ATOM 209 C THR A 18 23.639 23.486 24.050 1.00 0.00 C ATOM 210 O THR A 18 24.019 23.706 22.904 1.00 0.00 O ATOM 211 CB THR A 18 23.575 25.148 25.918 1.00 0.00 C ATOM 212 OG1 THR A 18 23.649 24.252 27.008 1.00 0.00 O ATOM 213 CG2 THR A 18 22.939 26.435 26.435 1.00 0.00 C ATOM 0 H THR A 18 21.612 23.022 25.596 1.00 0.00 H new ATOM 0 HA THR A 18 22.548 25.335 24.048 1.00 0.00 H new ATOM 0 HB THR A 18 24.567 25.365 25.522 1.00 0.00 H new ATOM 0 HG1 THR A 18 24.155 24.666 27.738 1.00 0.00 H new ATOM 0 HG21 THR A 18 23.533 26.828 27.260 1.00 0.00 H new ATOM 0 HG22 THR A 18 22.902 27.171 25.632 1.00 0.00 H new ATOM 0 HG23 THR A 18 21.927 26.227 26.783 1.00 0.00 H new ATOM 218 N CYS A 19 23.942 22.384 24.737 1.00 0.00 N ATOM 219 CA CYS A 19 24.754 21.290 24.223 1.00 0.00 C ATOM 220 C CYS A 19 24.857 20.165 25.252 1.00 0.00 C ATOM 221 O CYS A 19 24.663 20.390 26.451 1.00 0.00 O ATOM 222 CB CYS A 19 26.158 21.838 23.989 1.00 0.00 C ATOM 223 SG CYS A 19 27.312 20.762 23.136 1.00 0.00 S ATOM 0 H CYS A 19 23.619 22.227 25.692 1.00 0.00 H new ATOM 0 HA CYS A 19 24.304 20.899 23.311 1.00 0.00 H new ATOM 0 HB2 CYS A 19 26.071 22.763 23.420 1.00 0.00 H new ATOM 0 HB3 CYS A 19 26.587 22.098 24.957 1.00 0.00 H new ATOM 228 N VAL A 20 25.198 18.955 24.809 1.00 0.00 N ATOM 229 CA VAL A 20 25.417 17.807 25.696 1.00 0.00 C ATOM 230 C VAL A 20 26.530 16.924 25.153 1.00 0.00 C ATOM 231 O VAL A 20 26.735 16.831 23.949 1.00 0.00 O ATOM 232 CB VAL A 20 24.102 17.021 25.905 1.00 0.00 C ATOM 233 CG1 VAL A 20 23.680 16.186 24.691 1.00 0.00 C ATOM 234 CG2 VAL A 20 24.182 16.100 27.128 1.00 0.00 C ATOM 0 H VAL A 20 25.331 18.740 23.821 1.00 0.00 H new ATOM 0 HA VAL A 20 25.734 18.170 26.674 1.00 0.00 H new ATOM 0 HB VAL A 20 23.345 17.790 26.061 1.00 0.00 H new ATOM 0 HG11 VAL A 20 22.749 15.664 24.914 1.00 0.00 H new ATOM 0 HG12 VAL A 20 23.532 16.841 23.833 1.00 0.00 H new ATOM 0 HG13 VAL A 20 24.458 15.458 24.462 1.00 0.00 H new ATOM 0 HG21 VAL A 20 23.240 15.564 27.242 1.00 0.00 H new ATOM 0 HG22 VAL A 20 24.992 15.384 26.992 1.00 0.00 H new ATOM 0 HG23 VAL A 20 24.371 16.696 28.021 1.00 0.00 H new ATOM 238 N ASP A 21 27.304 16.314 26.047 1.00 0.00 N ATOM 239 CA ASP A 21 28.440 15.451 25.696 1.00 0.00 C ATOM 240 C ASP A 21 29.410 16.092 24.697 1.00 0.00 C ATOM 241 O ASP A 21 30.056 15.434 23.879 1.00 0.00 O ATOM 242 CB ASP A 21 27.961 14.017 25.417 1.00 0.00 C ATOM 243 CG ASP A 21 27.324 13.413 26.676 1.00 0.00 C ATOM 244 OD1 ASP A 21 27.837 13.674 27.792 1.00 0.00 O ATOM 245 OD2 ASP A 21 26.316 12.681 26.566 1.00 0.00 O ATOM 0 H ASP A 21 27.161 16.404 27.053 1.00 0.00 H new ATOM 0 HA ASP A 21 29.097 15.345 26.559 1.00 0.00 H new ATOM 0 HB2 ASP A 21 27.238 14.020 24.601 1.00 0.00 H new ATOM 0 HB3 ASP A 21 28.801 13.402 25.096 1.00 0.00 H new ATOM 250 N GLY A 22 29.527 17.420 24.803 1.00 0.00 N ATOM 251 CA GLY A 22 30.390 18.219 23.954 1.00 0.00 C ATOM 252 C GLY A 22 29.987 18.197 22.482 1.00 0.00 C ATOM 253 O GLY A 22 30.728 18.770 21.679 1.00 0.00 O ATOM 0 H GLY A 22 29.014 17.969 25.493 1.00 0.00 H new ATOM 0 HA2 GLY A 22 30.382 19.250 24.309 1.00 0.00 H new ATOM 0 HA3 GLY A 22 31.414 17.857 24.047 1.00 0.00 H new ATOM 257 N LYS A 23 28.812 17.654 22.147 1.00 0.00 N ATOM 258 CA LYS A 23 28.314 17.466 20.786 1.00 0.00 C ATOM 259 C LYS A 23 26.945 18.126 20.630 1.00 0.00 C ATOM 260 O LYS A 23 26.000 17.834 21.348 1.00 0.00 O ATOM 261 CB LYS A 23 28.246 15.951 20.474 1.00 0.00 C ATOM 262 CG LYS A 23 29.186 15.492 19.345 1.00 0.00 C ATOM 263 CD LYS A 23 30.677 15.711 19.659 1.00 0.00 C ATOM 264 CE LYS A 23 31.614 15.059 18.631 1.00 0.00 C ATOM 265 NZ LYS A 23 31.353 15.515 17.244 1.00 0.00 N ATOM 0 H LYS A 23 28.155 17.319 22.851 1.00 0.00 H new ATOM 0 HA LYS A 23 28.992 17.939 20.076 1.00 0.00 H new ATOM 0 HB2 LYS A 23 28.487 15.395 21.380 1.00 0.00 H new ATOM 0 HB3 LYS A 23 27.222 15.693 20.205 1.00 0.00 H new ATOM 0 HG2 LYS A 23 29.016 14.433 19.150 1.00 0.00 H new ATOM 0 HG3 LYS A 23 28.933 16.030 18.431 1.00 0.00 H new ATOM 0 HD2 LYS A 23 30.880 16.781 19.699 1.00 0.00 H new ATOM 0 HD3 LYS A 23 30.896 15.308 20.648 1.00 0.00 H new ATOM 0 HE2 LYS A 23 32.647 15.284 18.894 1.00 0.00 H new ATOM 0 HE3 LYS A 23 31.502 13.976 18.680 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 32.046 15.083 16.600 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 30.393 15.232 16.960 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 31.437 16.551 17.198 1.00 0.00 H new ATOM 279 N CYS A 24 26.837 18.997 19.637 1.00 0.00 N ATOM 280 CA CYS A 24 25.594 19.695 19.332 1.00 0.00 C ATOM 281 C CYS A 24 24.767 18.888 18.326 1.00 0.00 C ATOM 282 O CYS A 24 25.232 18.630 17.217 1.00 0.00 O ATOM 283 CB CYS A 24 25.961 21.095 18.819 1.00 0.00 C ATOM 284 SG CYS A 24 25.571 22.394 20.010 1.00 0.00 S ATOM 0 H CYS A 24 27.610 19.241 19.018 1.00 0.00 H new ATOM 0 HA CYS A 24 24.968 19.801 20.218 1.00 0.00 H new ATOM 0 HB2 CYS A 24 27.026 21.126 18.589 1.00 0.00 H new ATOM 0 HB3 CYS A 24 25.428 21.288 17.888 1.00 0.00 H new ATOM 289 N LYS A 25 23.550 18.488 18.708 1.00 0.00 N ATOM 290 CA LYS A 25 22.614 17.703 17.874 1.00 0.00 C ATOM 291 C LYS A 25 21.176 18.085 18.213 1.00 0.00 C ATOM 292 O LYS A 25 20.839 18.231 19.368 1.00 0.00 O ATOM 293 CB LYS A 25 22.789 16.192 18.169 1.00 0.00 C ATOM 294 CG LYS A 25 23.828 15.496 17.276 1.00 0.00 C ATOM 295 CD LYS A 25 23.897 13.975 17.522 1.00 0.00 C ATOM 296 CE LYS A 25 24.632 13.629 18.821 1.00 0.00 C ATOM 297 NZ LYS A 25 24.716 12.161 19.040 1.00 0.00 N ATOM 0 H LYS A 25 23.172 18.704 19.630 1.00 0.00 H new ATOM 0 HA LYS A 25 22.825 17.912 16.825 1.00 0.00 H new ATOM 0 HB2 LYS A 25 23.080 16.067 19.212 1.00 0.00 H new ATOM 0 HB3 LYS A 25 21.827 15.694 18.045 1.00 0.00 H new ATOM 0 HG2 LYS A 25 23.584 15.680 16.230 1.00 0.00 H new ATOM 0 HG3 LYS A 25 24.809 15.935 17.457 1.00 0.00 H new ATOM 0 HD2 LYS A 25 22.886 13.569 17.560 1.00 0.00 H new ATOM 0 HD3 LYS A 25 24.402 13.496 16.683 1.00 0.00 H new ATOM 0 HE2 LYS A 25 25.637 14.049 18.792 1.00 0.00 H new ATOM 0 HE3 LYS A 25 24.118 14.092 19.663 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 25.221 11.971 19.929 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 23.757 11.763 19.094 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 25.229 11.721 18.250 1.00 0.00 H new ATOM 311 N CYS A 26 20.327 18.291 17.215 1.00 0.00 N ATOM 312 CA CYS A 26 18.894 18.550 17.405 1.00 0.00 C ATOM 313 C CYS A 26 18.212 17.261 17.878 1.00 0.00 C ATOM 314 O CYS A 26 18.584 16.176 17.421 1.00 0.00 O ATOM 315 CB CYS A 26 18.321 19.033 16.053 1.00 0.00 C ATOM 316 SG CYS A 26 16.519 18.990 15.776 1.00 0.00 S ATOM 0 H CYS A 26 20.612 18.284 16.236 1.00 0.00 H new ATOM 0 HA CYS A 26 18.720 19.316 18.161 1.00 0.00 H new ATOM 0 HB2 CYS A 26 18.650 20.062 15.908 1.00 0.00 H new ATOM 0 HB3 CYS A 26 18.787 18.436 15.269 1.00 0.00 H new ATOM 321 N MET A 27 17.250 17.382 18.799 1.00 0.00 N ATOM 322 CA MET A 27 16.467 16.235 19.277 1.00 0.00 C ATOM 323 C MET A 27 15.721 15.507 18.150 1.00 0.00 C ATOM 324 O MET A 27 15.400 14.301 18.302 1.00 0.00 O ATOM 325 CB MET A 27 15.553 16.672 20.440 1.00 0.00 C ATOM 326 CG MET A 27 14.829 15.468 21.064 1.00 0.00 C ATOM 327 SD MET A 27 14.128 15.707 22.722 1.00 0.00 S ATOM 328 CE MET A 27 13.017 17.108 22.424 1.00 0.00 C ATOM 0 H MET A 27 16.993 18.269 19.232 1.00 0.00 H new ATOM 0 HA MET A 27 17.159 15.487 19.664 1.00 0.00 H new ATOM 0 HB2 MET A 27 16.147 17.177 21.202 1.00 0.00 H new ATOM 0 HB3 MET A 27 14.820 17.393 20.078 1.00 0.00 H new ATOM 0 HG2 MET A 27 14.023 15.171 20.393 1.00 0.00 H new ATOM 0 HG3 MET A 27 15.530 14.635 21.108 1.00 0.00 H new ATOM 0 HE1 MET A 27 12.498 17.363 23.348 1.00 0.00 H new ATOM 0 HE2 MET A 27 13.597 17.966 22.085 1.00 0.00 H new ATOM 0 HE3 MET A 27 12.288 16.838 21.660 1.00 0.00 H new TER 338 MET A 27