USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 178 hydrogens (2 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 CYS N :NH3+ -116:sc= 0.139 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 139:sc= -2.71! (180deg=-5.44!) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 28:sc= 0.612 USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc=0.000492 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 20.814 -5.335 3.912 1.00 0.00 N ATOM 2 CA CYS A 1 19.859 -4.210 3.710 1.00 0.00 C ATOM 3 C CYS A 1 20.081 -3.120 4.775 1.00 0.00 C ATOM 4 O CYS A 1 20.938 -3.267 5.625 1.00 0.00 O ATOM 5 CB CYS A 1 18.431 -4.730 3.804 1.00 0.00 C ATOM 6 SG CYS A 1 17.908 -5.473 5.368 1.00 0.00 S ATOM 0 H1 CYS A 1 21.449 -5.403 3.091 1.00 0.00 H new ATOM 0 H2 CYS A 1 21.375 -5.164 4.771 1.00 0.00 H new ATOM 0 H3 CYS A 1 20.286 -6.225 4.015 1.00 0.00 H new ATOM 0 HA CYS A 1 20.028 -3.778 2.724 1.00 0.00 H new ATOM 0 HB2 CYS A 1 17.757 -3.902 3.584 1.00 0.00 H new ATOM 0 HB3 CYS A 1 18.292 -5.471 3.017 1.00 0.00 H new ATOM 13 N LYS A 2 19.299 -2.067 4.694 1.00 0.00 N ATOM 14 CA LYS A 2 19.404 -0.918 5.666 1.00 0.00 C ATOM 15 C LYS A 2 18.080 -0.190 5.925 1.00 0.00 C ATOM 16 O LYS A 2 17.107 -0.319 5.211 1.00 0.00 O ATOM 17 CB LYS A 2 20.418 0.148 5.160 1.00 0.00 C ATOM 18 CG LYS A 2 21.856 -0.386 5.107 1.00 0.00 C ATOM 19 CD LYS A 2 22.384 -0.752 6.521 1.00 0.00 C ATOM 20 CE LYS A 2 23.812 -1.306 6.403 1.00 0.00 C ATOM 21 NZ LYS A 2 24.317 -1.696 7.750 1.00 0.00 N ATOM 0 H LYS A 2 18.577 -1.950 3.983 1.00 0.00 H new ATOM 0 HA LYS A 2 19.731 -1.381 6.597 1.00 0.00 H new ATOM 0 HB2 LYS A 2 20.122 0.483 4.166 1.00 0.00 H new ATOM 0 HB3 LYS A 2 20.381 1.019 5.814 1.00 0.00 H new ATOM 0 HG2 LYS A 2 21.894 -1.266 4.465 1.00 0.00 H new ATOM 0 HG3 LYS A 2 22.507 0.364 4.658 1.00 0.00 H new ATOM 0 HD2 LYS A 2 22.375 0.128 7.164 1.00 0.00 H new ATOM 0 HD3 LYS A 2 21.732 -1.492 6.985 1.00 0.00 H new ATOM 0 HE2 LYS A 2 23.823 -2.169 5.737 1.00 0.00 H new ATOM 0 HE3 LYS A 2 24.468 -0.555 5.962 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 25.284 -2.070 7.663 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 24.322 -0.863 8.373 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 23.698 -2.427 8.155 1.00 0.00 H new ATOM 35 N GLY A 3 18.114 0.584 6.975 1.00 0.00 N ATOM 36 CA GLY A 3 16.915 1.383 7.400 1.00 0.00 C ATOM 37 C GLY A 3 16.491 2.407 6.336 1.00 0.00 C ATOM 38 O GLY A 3 17.215 2.651 5.390 1.00 0.00 O ATOM 0 H GLY A 3 18.934 0.702 7.570 1.00 0.00 H new ATOM 0 HA2 GLY A 3 16.084 0.707 7.603 1.00 0.00 H new ATOM 0 HA3 GLY A 3 17.139 1.902 8.332 1.00 0.00 H new ATOM 42 N LYS A 4 15.326 2.984 6.514 1.00 0.00 N ATOM 43 CA LYS A 4 14.848 3.993 5.518 1.00 0.00 C ATOM 44 C LYS A 4 15.730 5.244 5.582 1.00 0.00 C ATOM 45 O LYS A 4 16.223 5.607 6.633 1.00 0.00 O ATOM 46 CB LYS A 4 13.390 4.380 5.810 1.00 0.00 C ATOM 47 CG LYS A 4 13.242 5.007 7.206 1.00 0.00 C ATOM 48 CD LYS A 4 11.772 5.343 7.528 1.00 0.00 C ATOM 49 CE LYS A 4 11.142 6.442 6.628 1.00 0.00 C ATOM 50 NZ LYS A 4 11.037 6.016 5.204 1.00 0.00 N ATOM 0 H LYS A 4 14.694 2.803 7.294 1.00 0.00 H new ATOM 0 HA LYS A 4 14.908 3.555 4.521 1.00 0.00 H new ATOM 0 HB2 LYS A 4 13.041 5.084 5.055 1.00 0.00 H new ATOM 0 HB3 LYS A 4 12.756 3.496 5.738 1.00 0.00 H new ATOM 0 HG2 LYS A 4 13.631 4.319 7.957 1.00 0.00 H new ATOM 0 HG3 LYS A 4 13.843 5.914 7.263 1.00 0.00 H new ATOM 0 HD2 LYS A 4 11.178 4.434 7.437 1.00 0.00 H new ATOM 0 HD3 LYS A 4 11.707 5.663 8.568 1.00 0.00 H new ATOM 0 HE2 LYS A 4 10.150 6.692 7.004 1.00 0.00 H new ATOM 0 HE3 LYS A 4 11.744 7.349 6.690 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 10.125 6.328 4.815 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 11.811 6.442 4.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 11.102 4.980 5.146 1.00 0.00 H new ATOM 64 N GLY A 5 15.902 5.861 4.443 1.00 0.00 N ATOM 65 CA GLY A 5 16.741 7.092 4.357 1.00 0.00 C ATOM 66 C GLY A 5 18.232 6.752 4.500 1.00 0.00 C ATOM 67 O GLY A 5 19.069 7.626 4.376 1.00 0.00 O ATOM 0 H GLY A 5 15.492 5.561 3.559 1.00 0.00 H new ATOM 0 HA2 GLY A 5 16.567 7.589 3.403 1.00 0.00 H new ATOM 0 HA3 GLY A 5 16.447 7.792 5.139 1.00 0.00 H new ATOM 71 N ALA A 6 18.522 5.496 4.755 1.00 0.00 N ATOM 72 CA ALA A 6 19.949 5.061 4.913 1.00 0.00 C ATOM 73 C ALA A 6 20.456 4.603 3.545 1.00 0.00 C ATOM 74 O ALA A 6 19.673 4.155 2.732 1.00 0.00 O ATOM 75 CB ALA A 6 20.032 3.897 5.909 1.00 0.00 C ATOM 0 H ALA A 6 17.831 4.753 4.861 1.00 0.00 H new ATOM 0 HA ALA A 6 20.556 5.885 5.289 1.00 0.00 H new ATOM 0 HB1 ALA A 6 21.071 3.586 6.019 1.00 0.00 H new ATOM 0 HB2 ALA A 6 19.645 4.217 6.876 1.00 0.00 H new ATOM 0 HB3 ALA A 6 19.440 3.060 5.540 1.00 0.00 H new ATOM 81 N LYS A 7 21.743 4.722 3.334 1.00 0.00 N ATOM 82 CA LYS A 7 22.377 4.317 2.037 1.00 0.00 C ATOM 83 C LYS A 7 21.711 3.086 1.394 1.00 0.00 C ATOM 84 O LYS A 7 21.600 2.043 2.011 1.00 0.00 O ATOM 85 CB LYS A 7 23.871 4.052 2.322 1.00 0.00 C ATOM 86 CG LYS A 7 24.031 2.970 3.427 1.00 0.00 C ATOM 87 CD LYS A 7 25.531 2.755 3.704 1.00 0.00 C ATOM 88 CE LYS A 7 25.698 1.679 4.786 1.00 0.00 C ATOM 89 NZ LYS A 7 27.145 1.460 5.066 1.00 0.00 N ATOM 0 H LYS A 7 22.398 5.092 4.023 1.00 0.00 H new ATOM 0 HA LYS A 7 22.248 5.121 1.312 1.00 0.00 H new ATOM 0 HB2 LYS A 7 24.369 3.725 1.409 1.00 0.00 H new ATOM 0 HB3 LYS A 7 24.357 4.976 2.636 1.00 0.00 H new ATOM 0 HG2 LYS A 7 23.521 3.284 4.338 1.00 0.00 H new ATOM 0 HG3 LYS A 7 23.569 2.035 3.109 1.00 0.00 H new ATOM 0 HD2 LYS A 7 26.041 2.450 2.790 1.00 0.00 H new ATOM 0 HD3 LYS A 7 25.990 3.689 4.029 1.00 0.00 H new ATOM 0 HE2 LYS A 7 25.185 1.985 5.698 1.00 0.00 H new ATOM 0 HE3 LYS A 7 25.237 0.747 4.458 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 27.250 0.730 5.799 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 27.624 1.149 4.197 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 27.573 2.348 5.398 1.00 0.00 H new ATOM 103 N CYS A 8 21.280 3.258 0.170 1.00 0.00 N ATOM 104 CA CYS A 8 20.613 2.136 -0.559 1.00 0.00 C ATOM 105 C CYS A 8 21.260 1.781 -1.898 1.00 0.00 C ATOM 106 O CYS A 8 22.283 2.330 -2.258 1.00 0.00 O ATOM 107 CB CYS A 8 19.189 2.538 -0.773 1.00 0.00 C ATOM 108 SG CYS A 8 18.811 3.976 -1.799 1.00 0.00 S ATOM 0 H CYS A 8 21.361 4.128 -0.357 1.00 0.00 H new ATOM 0 HA CYS A 8 20.708 1.236 0.048 1.00 0.00 H new ATOM 0 HB2 CYS A 8 18.671 1.683 -1.207 1.00 0.00 H new ATOM 0 HB3 CYS A 8 18.749 2.713 0.209 1.00 0.00 H new ATOM 113 N SER A 9 20.623 0.862 -2.588 1.00 0.00 N ATOM 114 CA SER A 9 21.123 0.405 -3.914 1.00 0.00 C ATOM 115 C SER A 9 19.967 0.384 -4.922 1.00 0.00 C ATOM 116 O SER A 9 19.046 -0.404 -4.817 1.00 0.00 O ATOM 117 CB SER A 9 21.731 -1.001 -3.750 1.00 0.00 C ATOM 118 OG SER A 9 20.673 -1.802 -3.245 1.00 0.00 O ATOM 0 H SER A 9 19.765 0.406 -2.278 1.00 0.00 H new ATOM 0 HA SER A 9 21.887 1.086 -4.288 1.00 0.00 H new ATOM 0 HB2 SER A 9 22.098 -1.386 -4.702 1.00 0.00 H new ATOM 0 HB3 SER A 9 22.578 -0.987 -3.064 1.00 0.00 H new ATOM 0 HG SER A 9 19.814 -1.436 -3.544 1.00 0.00 H new ATOM 124 N ARG A 10 20.061 1.274 -5.877 1.00 0.00 N ATOM 125 CA ARG A 10 19.018 1.386 -6.947 1.00 0.00 C ATOM 126 C ARG A 10 18.986 0.079 -7.756 1.00 0.00 C ATOM 127 O ARG A 10 18.007 -0.230 -8.408 1.00 0.00 O ATOM 128 CB ARG A 10 19.380 2.561 -7.881 1.00 0.00 C ATOM 129 CG ARG A 10 19.449 3.903 -7.110 1.00 0.00 C ATOM 130 CD ARG A 10 18.065 4.366 -6.611 1.00 0.00 C ATOM 131 NE ARG A 10 17.216 4.718 -7.797 1.00 0.00 N ATOM 132 CZ ARG A 10 16.287 3.930 -8.281 1.00 0.00 C ATOM 133 NH1 ARG A 10 16.040 2.767 -7.745 1.00 0.00 N ATOM 134 NH2 ARG A 10 15.617 4.348 -9.318 1.00 0.00 N ATOM 0 H ARG A 10 20.829 1.940 -5.963 1.00 0.00 H new ATOM 0 HA ARG A 10 18.040 1.562 -6.499 1.00 0.00 H new ATOM 0 HB2 ARG A 10 20.340 2.365 -8.358 1.00 0.00 H new ATOM 0 HB3 ARG A 10 18.639 2.636 -8.677 1.00 0.00 H new ATOM 0 HG2 ARG A 10 20.122 3.796 -6.259 1.00 0.00 H new ATOM 0 HG3 ARG A 10 19.874 4.670 -7.758 1.00 0.00 H new ATOM 0 HD2 ARG A 10 17.590 3.576 -6.028 1.00 0.00 H new ATOM 0 HD3 ARG A 10 18.170 5.229 -5.953 1.00 0.00 H new ATOM 0 HE ARG A 10 17.370 5.618 -8.251 1.00 0.00 H new ATOM 0 HH11 ARG A 10 16.574 2.456 -6.934 1.00 0.00 H new ATOM 0 HH12 ARG A 10 15.313 2.169 -8.137 1.00 0.00 H new ATOM 0 HH21 ARG A 10 15.823 5.260 -9.725 1.00 0.00 H new ATOM 0 HH22 ARG A 10 14.886 3.763 -9.723 1.00 0.00 H new ATOM 148 N LEU A 11 20.079 -0.638 -7.667 1.00 0.00 N ATOM 149 CA LEU A 11 20.238 -1.936 -8.388 1.00 0.00 C ATOM 150 C LEU A 11 19.868 -3.174 -7.559 1.00 0.00 C ATOM 151 O LEU A 11 19.711 -4.233 -8.136 1.00 0.00 O ATOM 152 CB LEU A 11 21.706 -2.058 -8.854 1.00 0.00 C ATOM 153 CG LEU A 11 22.129 -0.868 -9.769 1.00 0.00 C ATOM 154 CD1 LEU A 11 23.603 -1.060 -10.182 1.00 0.00 C ATOM 155 CD2 LEU A 11 21.259 -0.800 -11.049 1.00 0.00 C ATOM 0 H LEU A 11 20.889 -0.368 -7.109 1.00 0.00 H new ATOM 0 HA LEU A 11 19.539 -1.917 -9.224 1.00 0.00 H new ATOM 0 HB2 LEU A 11 22.361 -2.097 -7.983 1.00 0.00 H new ATOM 0 HB3 LEU A 11 21.838 -2.996 -9.394 1.00 0.00 H new ATOM 0 HG LEU A 11 21.994 0.059 -9.212 1.00 0.00 H new ATOM 0 HD11 LEU A 11 23.912 -0.234 -10.823 1.00 0.00 H new ATOM 0 HD12 LEU A 11 24.231 -1.082 -9.291 1.00 0.00 H new ATOM 0 HD13 LEU A 11 23.709 -1.999 -10.725 1.00 0.00 H new ATOM 0 HD21 LEU A 11 21.581 0.041 -11.664 1.00 0.00 H new ATOM 0 HD22 LEU A 11 21.370 -1.726 -11.614 1.00 0.00 H new ATOM 0 HD23 LEU A 11 20.213 -0.667 -10.772 1.00 0.00 H new ATOM 167 N MET A 12 19.732 -3.046 -6.258 1.00 0.00 N ATOM 168 CA MET A 12 19.372 -4.255 -5.446 1.00 0.00 C ATOM 169 C MET A 12 18.757 -3.924 -4.098 1.00 0.00 C ATOM 170 O MET A 12 19.047 -4.563 -3.104 1.00 0.00 O ATOM 171 CB MET A 12 20.652 -5.147 -5.252 1.00 0.00 C ATOM 172 CG MET A 12 21.781 -4.404 -4.514 1.00 0.00 C ATOM 173 SD MET A 12 23.291 -5.337 -4.157 1.00 0.00 S ATOM 174 CE MET A 12 22.844 -5.919 -2.500 1.00 0.00 C ATOM 0 H MET A 12 19.851 -2.179 -5.734 1.00 0.00 H new ATOM 0 HA MET A 12 18.605 -4.795 -6.002 1.00 0.00 H new ATOM 0 HB2 MET A 12 20.385 -6.044 -4.693 1.00 0.00 H new ATOM 0 HB3 MET A 12 21.014 -5.475 -6.227 1.00 0.00 H new ATOM 0 HG2 MET A 12 22.055 -3.532 -5.107 1.00 0.00 H new ATOM 0 HG3 MET A 12 21.381 -4.034 -3.570 1.00 0.00 H new ATOM 0 HE1 MET A 12 23.656 -6.524 -2.096 1.00 0.00 H new ATOM 0 HE2 MET A 12 22.670 -5.063 -1.848 1.00 0.00 H new ATOM 0 HE3 MET A 12 21.937 -6.521 -2.558 1.00 0.00 H new ATOM 184 N TYR A 13 17.916 -2.920 -4.154 1.00 0.00 N ATOM 185 CA TYR A 13 17.158 -2.380 -2.983 1.00 0.00 C ATOM 186 C TYR A 13 17.580 -3.001 -1.650 1.00 0.00 C ATOM 187 O TYR A 13 16.945 -3.864 -1.075 1.00 0.00 O ATOM 188 CB TYR A 13 15.669 -2.620 -3.277 1.00 0.00 C ATOM 189 CG TYR A 13 15.265 -1.934 -4.604 1.00 0.00 C ATOM 190 CD1 TYR A 13 15.726 -0.671 -4.920 1.00 0.00 C ATOM 191 CD2 TYR A 13 14.433 -2.571 -5.506 1.00 0.00 C ATOM 192 CE1 TYR A 13 15.370 -0.059 -6.094 1.00 0.00 C ATOM 193 CE2 TYR A 13 14.075 -1.955 -6.690 1.00 0.00 C ATOM 194 CZ TYR A 13 14.542 -0.692 -6.991 1.00 0.00 C ATOM 195 OH TYR A 13 14.189 -0.067 -8.171 1.00 0.00 O ATOM 0 H TYR A 13 17.714 -2.424 -5.022 1.00 0.00 H new ATOM 0 HA TYR A 13 17.373 -1.318 -2.865 1.00 0.00 H new ATOM 0 HB2 TYR A 13 15.472 -3.690 -3.338 1.00 0.00 H new ATOM 0 HB3 TYR A 13 15.063 -2.230 -2.459 1.00 0.00 H new ATOM 0 HD1 TYR A 13 16.378 -0.156 -4.230 1.00 0.00 H new ATOM 0 HD2 TYR A 13 14.059 -3.559 -5.283 1.00 0.00 H new ATOM 0 HE1 TYR A 13 15.743 0.930 -6.316 1.00 0.00 H new ATOM 0 HE2 TYR A 13 13.425 -2.466 -7.385 1.00 0.00 H new ATOM 0 HH TYR A 13 13.600 -0.655 -8.689 1.00 0.00 H new ATOM 205 N ASP A 14 18.701 -2.475 -1.246 1.00 0.00 N ATOM 206 CA ASP A 14 19.410 -2.841 0.017 1.00 0.00 C ATOM 207 C ASP A 14 18.767 -2.047 1.168 1.00 0.00 C ATOM 208 O ASP A 14 19.407 -1.601 2.098 1.00 0.00 O ATOM 209 CB ASP A 14 20.912 -2.491 -0.176 1.00 0.00 C ATOM 210 CG ASP A 14 21.749 -2.894 1.056 1.00 0.00 C ATOM 211 OD1 ASP A 14 21.985 -4.085 1.182 1.00 0.00 O ATOM 212 OD2 ASP A 14 22.108 -1.996 1.802 1.00 0.00 O ATOM 0 H ASP A 14 19.188 -1.755 -1.779 1.00 0.00 H new ATOM 0 HA ASP A 14 19.330 -3.902 0.255 1.00 0.00 H new ATOM 0 HB2 ASP A 14 21.295 -3.001 -1.060 1.00 0.00 H new ATOM 0 HB3 ASP A 14 21.017 -1.421 -0.355 1.00 0.00 H new ATOM 217 N CYS A 15 17.480 -1.896 1.024 1.00 0.00 N ATOM 218 CA CYS A 15 16.639 -1.167 2.019 1.00 0.00 C ATOM 219 C CYS A 15 15.702 -2.054 2.835 1.00 0.00 C ATOM 220 O CYS A 15 14.623 -2.411 2.397 1.00 0.00 O ATOM 221 CB CYS A 15 15.840 -0.131 1.270 1.00 0.00 C ATOM 222 SG CYS A 15 16.877 1.123 0.502 1.00 0.00 S ATOM 0 H CYS A 15 16.957 -2.261 0.228 1.00 0.00 H new ATOM 0 HA CYS A 15 17.314 -0.723 2.750 1.00 0.00 H new ATOM 0 HB2 CYS A 15 15.243 -0.623 0.502 1.00 0.00 H new ATOM 0 HB3 CYS A 15 15.143 0.350 1.956 1.00 0.00 H new ATOM 227 N CYS A 16 16.163 -2.378 4.017 1.00 0.00 N ATOM 228 CA CYS A 16 15.383 -3.232 4.951 1.00 0.00 C ATOM 229 C CYS A 16 13.967 -2.656 5.120 1.00 0.00 C ATOM 230 O CYS A 16 12.987 -3.373 5.135 1.00 0.00 O ATOM 231 CB CYS A 16 16.048 -3.255 6.327 1.00 0.00 C ATOM 232 SG CYS A 16 17.749 -3.832 6.533 1.00 0.00 S ATOM 0 H CYS A 16 17.069 -2.077 4.377 1.00 0.00 H new ATOM 0 HA CYS A 16 15.341 -4.240 4.539 1.00 0.00 H new ATOM 0 HB2 CYS A 16 16.007 -2.238 6.718 1.00 0.00 H new ATOM 0 HB3 CYS A 16 15.422 -3.871 6.973 1.00 0.00 H new ATOM 237 N THR A 17 13.946 -1.351 5.239 1.00 0.00 N ATOM 238 CA THR A 17 12.671 -0.593 5.420 1.00 0.00 C ATOM 239 C THR A 17 12.100 -0.029 4.106 1.00 0.00 C ATOM 240 O THR A 17 11.655 1.103 4.058 1.00 0.00 O ATOM 241 CB THR A 17 12.969 0.538 6.452 1.00 0.00 C ATOM 242 OG1 THR A 17 13.483 -0.139 7.592 1.00 0.00 O ATOM 243 CG2 THR A 17 11.691 1.209 7.011 1.00 0.00 C ATOM 0 H THR A 17 14.781 -0.766 5.217 1.00 0.00 H new ATOM 0 HA THR A 17 11.894 -1.267 5.781 1.00 0.00 H new ATOM 0 HB THR A 17 13.603 1.281 5.967 1.00 0.00 H new ATOM 0 HG1 THR A 17 13.698 0.514 8.291 1.00 0.00 H new ATOM 0 HG21 THR A 17 11.970 1.986 7.723 1.00 0.00 H new ATOM 0 HG22 THR A 17 11.125 1.653 6.192 1.00 0.00 H new ATOM 0 HG23 THR A 17 11.077 0.461 7.512 1.00 0.00 H new ATOM 251 N GLY A 18 12.128 -0.829 3.068 1.00 0.00 N ATOM 252 CA GLY A 18 11.579 -0.356 1.751 1.00 0.00 C ATOM 253 C GLY A 18 12.430 -0.649 0.514 1.00 0.00 C ATOM 254 O GLY A 18 12.912 -1.748 0.319 1.00 0.00 O ATOM 0 H GLY A 18 12.502 -1.778 3.071 1.00 0.00 H new ATOM 0 HA2 GLY A 18 10.599 -0.810 1.607 1.00 0.00 H new ATOM 0 HA3 GLY A 18 11.425 0.721 1.812 1.00 0.00 H new ATOM 258 N SER A 19 12.570 0.384 -0.279 1.00 0.00 N ATOM 259 CA SER A 19 13.357 0.330 -1.551 1.00 0.00 C ATOM 260 C SER A 19 14.321 1.515 -1.580 1.00 0.00 C ATOM 261 O SER A 19 14.222 2.404 -0.754 1.00 0.00 O ATOM 262 CB SER A 19 12.387 0.401 -2.750 1.00 0.00 C ATOM 263 OG SER A 19 11.709 1.642 -2.601 1.00 0.00 O ATOM 0 H SER A 19 12.155 1.296 -0.089 1.00 0.00 H new ATOM 0 HA SER A 19 13.924 -0.599 -1.610 1.00 0.00 H new ATOM 0 HB2 SER A 19 12.926 0.357 -3.697 1.00 0.00 H new ATOM 0 HB3 SER A 19 11.687 -0.435 -2.742 1.00 0.00 H new ATOM 0 HG SER A 19 11.071 1.757 -3.336 1.00 0.00 H new ATOM 269 N CYS A 20 15.221 1.507 -2.531 1.00 0.00 N ATOM 270 CA CYS A 20 16.198 2.622 -2.623 1.00 0.00 C ATOM 271 C CYS A 20 15.487 3.855 -3.168 1.00 0.00 C ATOM 272 O CYS A 20 14.536 3.736 -3.916 1.00 0.00 O ATOM 273 CB CYS A 20 17.334 2.174 -3.549 1.00 0.00 C ATOM 274 SG CYS A 20 18.814 3.203 -3.661 1.00 0.00 S ATOM 0 H CYS A 20 15.317 0.780 -3.240 1.00 0.00 H new ATOM 0 HA CYS A 20 16.613 2.876 -1.648 1.00 0.00 H new ATOM 0 HB2 CYS A 20 17.646 1.179 -3.233 1.00 0.00 H new ATOM 0 HB3 CYS A 20 16.923 2.075 -4.554 1.00 0.00 H new ATOM 279 N ARG A 21 15.982 4.998 -2.772 1.00 0.00 N ATOM 280 CA ARG A 21 15.386 6.285 -3.217 1.00 0.00 C ATOM 281 C ARG A 21 16.523 7.231 -3.635 1.00 0.00 C ATOM 282 O ARG A 21 16.985 8.060 -2.873 1.00 0.00 O ATOM 283 CB ARG A 21 14.561 6.878 -2.032 1.00 0.00 C ATOM 284 CG ARG A 21 13.734 8.120 -2.452 1.00 0.00 C ATOM 285 CD ARG A 21 12.606 7.729 -3.435 1.00 0.00 C ATOM 286 NE ARG A 21 11.699 6.761 -2.731 1.00 0.00 N ATOM 287 CZ ARG A 21 11.567 5.506 -3.087 1.00 0.00 C ATOM 288 NH1 ARG A 21 12.226 5.013 -4.101 1.00 0.00 N ATOM 289 NH2 ARG A 21 10.755 4.758 -2.392 1.00 0.00 N ATOM 0 H ARG A 21 16.785 5.092 -2.150 1.00 0.00 H new ATOM 0 HA ARG A 21 14.722 6.144 -4.070 1.00 0.00 H new ATOM 0 HB2 ARG A 21 13.890 6.113 -1.641 1.00 0.00 H new ATOM 0 HB3 ARG A 21 15.238 7.152 -1.223 1.00 0.00 H new ATOM 0 HG2 ARG A 21 13.304 8.591 -1.568 1.00 0.00 H new ATOM 0 HG3 ARG A 21 14.389 8.856 -2.918 1.00 0.00 H new ATOM 0 HD2 ARG A 21 12.051 8.612 -3.750 1.00 0.00 H new ATOM 0 HD3 ARG A 21 13.023 7.277 -4.335 1.00 0.00 H new ATOM 0 HE ARG A 21 11.158 7.097 -1.935 1.00 0.00 H new ATOM 0 HH11 ARG A 21 12.860 5.608 -4.635 1.00 0.00 H new ATOM 0 HH12 ARG A 21 12.107 4.033 -4.359 1.00 0.00 H new ATOM 0 HH21 ARG A 21 10.248 5.154 -1.601 1.00 0.00 H new ATOM 0 HH22 ARG A 21 10.627 3.777 -2.640 1.00 0.00 H new ATOM 303 N SER A 22 16.939 7.028 -4.859 1.00 0.00 N ATOM 304 CA SER A 22 18.029 7.829 -5.513 1.00 0.00 C ATOM 305 C SER A 22 19.398 7.695 -4.842 1.00 0.00 C ATOM 306 O SER A 22 20.333 8.378 -5.217 1.00 0.00 O ATOM 307 CB SER A 22 17.606 9.324 -5.534 1.00 0.00 C ATOM 308 OG SER A 22 16.381 9.327 -6.255 1.00 0.00 O ATOM 0 H SER A 22 16.550 6.304 -5.463 1.00 0.00 H new ATOM 0 HA SER A 22 18.150 7.429 -6.520 1.00 0.00 H new ATOM 0 HB2 SER A 22 17.476 9.716 -4.525 1.00 0.00 H new ATOM 0 HB3 SER A 22 18.358 9.944 -6.022 1.00 0.00 H new ATOM 0 HG SER A 22 16.039 10.243 -6.315 1.00 0.00 H new ATOM 314 N GLY A 23 19.475 6.820 -3.873 1.00 0.00 N ATOM 315 CA GLY A 23 20.767 6.603 -3.146 1.00 0.00 C ATOM 316 C GLY A 23 20.602 6.461 -1.628 1.00 0.00 C ATOM 317 O GLY A 23 21.550 6.141 -0.938 1.00 0.00 O ATOM 0 H GLY A 23 18.698 6.243 -3.551 1.00 0.00 H new ATOM 0 HA2 GLY A 23 21.247 5.706 -3.536 1.00 0.00 H new ATOM 0 HA3 GLY A 23 21.436 7.438 -3.354 1.00 0.00 H new ATOM 321 N LYS A 24 19.406 6.702 -1.156 1.00 0.00 N ATOM 322 CA LYS A 24 19.095 6.597 0.310 1.00 0.00 C ATOM 323 C LYS A 24 17.775 5.835 0.326 1.00 0.00 C ATOM 324 O LYS A 24 17.012 5.981 -0.604 1.00 0.00 O ATOM 325 CB LYS A 24 18.955 8.015 0.911 1.00 0.00 C ATOM 326 CG LYS A 24 17.892 8.814 0.147 1.00 0.00 C ATOM 327 CD LYS A 24 17.667 10.211 0.775 1.00 0.00 C ATOM 328 CE LYS A 24 18.955 11.059 0.738 1.00 0.00 C ATOM 329 NZ LYS A 24 18.686 12.402 1.324 1.00 0.00 N ATOM 0 H LYS A 24 18.611 6.974 -1.735 1.00 0.00 H new ATOM 0 HA LYS A 24 19.863 6.098 0.901 1.00 0.00 H new ATOM 0 HB2 LYS A 24 18.681 7.946 1.964 1.00 0.00 H new ATOM 0 HB3 LYS A 24 19.913 8.533 0.864 1.00 0.00 H new ATOM 0 HG2 LYS A 24 18.199 8.927 -0.893 1.00 0.00 H new ATOM 0 HG3 LYS A 24 16.953 8.261 0.144 1.00 0.00 H new ATOM 0 HD2 LYS A 24 16.873 10.729 0.238 1.00 0.00 H new ATOM 0 HD3 LYS A 24 17.333 10.098 1.807 1.00 0.00 H new ATOM 0 HE2 LYS A 24 19.747 10.560 1.296 1.00 0.00 H new ATOM 0 HE3 LYS A 24 19.305 11.163 -0.289 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 19.555 12.972 1.298 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 17.943 12.878 0.774 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 18.372 12.294 2.310 1.00 0.00 H new ATOM 343 N CYS A 25 17.486 5.061 1.334 1.00 0.00 N ATOM 344 CA CYS A 25 16.200 4.318 1.307 1.00 0.00 C ATOM 345 C CYS A 25 14.913 5.120 1.432 1.00 0.00 C ATOM 346 O CYS A 25 14.881 6.262 1.844 1.00 0.00 O ATOM 347 CB CYS A 25 16.284 3.278 2.396 1.00 0.00 C ATOM 348 SG CYS A 25 17.578 2.045 2.155 1.00 0.00 S ATOM 0 H CYS A 25 18.070 4.913 2.157 1.00 0.00 H new ATOM 0 HA CYS A 25 16.108 3.905 0.302 1.00 0.00 H new ATOM 0 HB2 CYS A 25 16.452 3.781 3.349 1.00 0.00 H new ATOM 0 HB3 CYS A 25 15.323 2.768 2.469 1.00 0.00 H new HETATM 353 N NH2 A 26 13.833 4.495 1.062 1.00 0.00 N TER 356 NH2 A 26