USER MOD reduce.3.24.130724 H: found=0, std=0, add=170, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 170 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 2 LYS NZ :NH3+ 173:sc= -2.23 (180deg=-2.3) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= -0.0031 USER MOD Single : A 12 MET CE :methyl -161:sc= -0.295 (180deg=-0.748) USER MOD Single : A 13 TYR OH : rot 74:sc= 0.339 USER MOD Single : A 16 CYS SG : rot 44:sc= 1.16 USER MOD Single : A 17 THR OG1 : rot -41:sc= 1.11 USER MOD Single : A 19 SER OG : rot 60:sc= 1.04 USER MOD Single : A 22 SER OG : rot -27:sc= 1.02 USER MOD Single : A 24 LYS NZ :NH3+ 163:sc= -0.0404 (180deg=-0.451) USER MOD ----------------------------------------------------------------- ATOM 13 N LYS A 2 19.358 -2.491 4.766 1.00 0.00 N ATOM 14 CA LYS A 2 19.625 -1.373 5.740 1.00 0.00 C ATOM 15 C LYS A 2 18.399 -0.531 6.131 1.00 0.00 C ATOM 16 O LYS A 2 17.326 -0.641 5.572 1.00 0.00 O ATOM 17 CB LYS A 2 20.707 -0.429 5.142 1.00 0.00 C ATOM 18 CG LYS A 2 22.048 -1.169 4.972 1.00 0.00 C ATOM 19 CD LYS A 2 22.648 -1.578 6.351 1.00 0.00 C ATOM 20 CE LYS A 2 23.926 -2.411 6.151 1.00 0.00 C ATOM 21 NZ LYS A 2 24.956 -1.626 5.423 1.00 0.00 N ATOM 0 HA LYS A 2 19.954 -1.860 6.658 1.00 0.00 H new ATOM 0 HB2 LYS A 2 20.371 -0.050 4.177 1.00 0.00 H new ATOM 0 HB3 LYS A 2 20.843 0.434 5.794 1.00 0.00 H new ATOM 0 HG2 LYS A 2 21.900 -2.058 4.359 1.00 0.00 H new ATOM 0 HG3 LYS A 2 22.754 -0.530 4.441 1.00 0.00 H new ATOM 0 HD2 LYS A 2 22.875 -0.686 6.936 1.00 0.00 H new ATOM 0 HD3 LYS A 2 21.916 -2.153 6.918 1.00 0.00 H new ATOM 0 HE2 LYS A 2 24.317 -2.724 7.119 1.00 0.00 H new ATOM 0 HE3 LYS A 2 23.691 -3.318 5.594 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 25.848 -2.160 5.402 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 24.635 -1.450 4.450 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 25.107 -0.718 5.907 1.00 0.00 H new ATOM 35 N GLY A 3 18.641 0.304 7.109 1.00 0.00 N ATOM 36 CA GLY A 3 17.598 1.226 7.667 1.00 0.00 C ATOM 37 C GLY A 3 16.978 2.219 6.669 1.00 0.00 C ATOM 38 O GLY A 3 17.438 2.385 5.555 1.00 0.00 O ATOM 0 H GLY A 3 19.551 0.389 7.561 1.00 0.00 H new ATOM 0 HA2 GLY A 3 16.797 0.622 8.094 1.00 0.00 H new ATOM 0 HA3 GLY A 3 18.042 1.792 8.486 1.00 0.00 H new ATOM 42 N LYS A 4 15.930 2.854 7.136 1.00 0.00 N ATOM 43 CA LYS A 4 15.181 3.857 6.330 1.00 0.00 C ATOM 44 C LYS A 4 16.021 5.133 6.261 1.00 0.00 C ATOM 45 O LYS A 4 16.465 5.652 7.267 1.00 0.00 O ATOM 46 CB LYS A 4 13.807 4.032 7.050 1.00 0.00 C ATOM 47 CG LYS A 4 12.812 5.007 6.365 1.00 0.00 C ATOM 48 CD LYS A 4 13.308 6.460 6.414 1.00 0.00 C ATOM 49 CE LYS A 4 12.237 7.383 5.816 1.00 0.00 C ATOM 50 NZ LYS A 4 12.708 8.796 5.861 1.00 0.00 N ATOM 0 H LYS A 4 15.555 2.710 8.074 1.00 0.00 H new ATOM 0 HA LYS A 4 14.995 3.563 5.297 1.00 0.00 H new ATOM 0 HB2 LYS A 4 13.332 3.054 7.131 1.00 0.00 H new ATOM 0 HB3 LYS A 4 13.991 4.383 8.066 1.00 0.00 H new ATOM 0 HG2 LYS A 4 12.667 4.708 5.327 1.00 0.00 H new ATOM 0 HG3 LYS A 4 11.841 4.938 6.855 1.00 0.00 H new ATOM 0 HD2 LYS A 4 13.520 6.749 7.443 1.00 0.00 H new ATOM 0 HD3 LYS A 4 14.240 6.557 5.857 1.00 0.00 H new ATOM 0 HE2 LYS A 4 12.027 7.093 4.787 1.00 0.00 H new ATOM 0 HE3 LYS A 4 11.305 7.283 6.372 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 11.980 9.418 5.455 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 12.887 9.071 6.848 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 13.586 8.887 5.311 1.00 0.00 H new ATOM 64 N GLY A 5 16.204 5.588 5.047 1.00 0.00 N ATOM 65 CA GLY A 5 17.001 6.821 4.791 1.00 0.00 C ATOM 66 C GLY A 5 18.500 6.497 4.823 1.00 0.00 C ATOM 67 O GLY A 5 19.319 7.385 4.689 1.00 0.00 O ATOM 0 H GLY A 5 15.826 5.147 4.209 1.00 0.00 H new ATOM 0 HA2 GLY A 5 16.733 7.242 3.822 1.00 0.00 H new ATOM 0 HA3 GLY A 5 16.768 7.576 5.542 1.00 0.00 H new ATOM 71 N ALA A 6 18.813 5.232 4.995 1.00 0.00 N ATOM 72 CA ALA A 6 20.244 4.799 5.044 1.00 0.00 C ATOM 73 C ALA A 6 20.731 4.563 3.615 1.00 0.00 C ATOM 74 O ALA A 6 19.943 4.573 2.690 1.00 0.00 O ATOM 75 CB ALA A 6 20.359 3.497 5.853 1.00 0.00 C ATOM 0 H ALA A 6 18.133 4.479 5.104 1.00 0.00 H new ATOM 0 HA ALA A 6 20.852 5.568 5.521 1.00 0.00 H new ATOM 0 HB1 ALA A 6 21.402 3.182 5.889 1.00 0.00 H new ATOM 0 HB2 ALA A 6 19.996 3.665 6.867 1.00 0.00 H new ATOM 0 HB3 ALA A 6 19.761 2.719 5.378 1.00 0.00 H new ATOM 81 N LYS A 7 22.017 4.357 3.478 1.00 0.00 N ATOM 82 CA LYS A 7 22.614 4.113 2.130 1.00 0.00 C ATOM 83 C LYS A 7 21.832 3.002 1.421 1.00 0.00 C ATOM 84 O LYS A 7 21.539 1.981 2.016 1.00 0.00 O ATOM 85 CB LYS A 7 24.094 3.714 2.309 1.00 0.00 C ATOM 86 CG LYS A 7 24.241 2.421 3.153 1.00 0.00 C ATOM 87 CD LYS A 7 25.747 2.123 3.297 1.00 0.00 C ATOM 88 CE LYS A 7 25.940 0.835 4.092 1.00 0.00 C ATOM 89 NZ LYS A 7 27.392 0.538 4.236 1.00 0.00 N ATOM 0 H LYS A 7 22.684 4.347 4.250 1.00 0.00 H new ATOM 0 HA LYS A 7 22.560 5.014 1.520 1.00 0.00 H new ATOM 0 HB2 LYS A 7 24.551 3.564 1.331 1.00 0.00 H new ATOM 0 HB3 LYS A 7 24.634 4.528 2.793 1.00 0.00 H new ATOM 0 HG2 LYS A 7 23.781 2.550 4.133 1.00 0.00 H new ATOM 0 HG3 LYS A 7 23.731 1.588 2.669 1.00 0.00 H new ATOM 0 HD2 LYS A 7 26.205 2.027 2.312 1.00 0.00 H new ATOM 0 HD3 LYS A 7 26.245 2.951 3.801 1.00 0.00 H new ATOM 0 HE2 LYS A 7 25.481 0.933 5.076 1.00 0.00 H new ATOM 0 HE3 LYS A 7 25.440 0.008 3.588 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 27.514 -0.341 4.779 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 27.818 0.426 3.294 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 27.859 1.321 4.736 1.00 0.00 H new ATOM 103 N CYS A 8 21.510 3.239 0.177 1.00 0.00 N ATOM 104 CA CYS A 8 20.745 2.214 -0.590 1.00 0.00 C ATOM 105 C CYS A 8 21.266 1.983 -2.006 1.00 0.00 C ATOM 106 O CYS A 8 22.243 2.577 -2.420 1.00 0.00 O ATOM 107 CB CYS A 8 19.316 2.662 -0.645 1.00 0.00 C ATOM 108 SG CYS A 8 18.850 4.181 -1.503 1.00 0.00 S ATOM 0 H CYS A 8 21.741 4.089 -0.337 1.00 0.00 H new ATOM 0 HA CYS A 8 20.858 1.260 -0.076 1.00 0.00 H new ATOM 0 HB2 CYS A 8 18.745 1.852 -1.098 1.00 0.00 H new ATOM 0 HB3 CYS A 8 18.972 2.758 0.385 1.00 0.00 H new ATOM 113 N SER A 9 20.575 1.110 -2.699 1.00 0.00 N ATOM 114 CA SER A 9 20.945 0.764 -4.102 1.00 0.00 C ATOM 115 C SER A 9 19.672 0.637 -4.937 1.00 0.00 C ATOM 116 O SER A 9 18.749 -0.053 -4.552 1.00 0.00 O ATOM 117 CB SER A 9 21.696 -0.562 -4.100 1.00 0.00 C ATOM 118 OG SER A 9 22.848 -0.317 -3.306 1.00 0.00 O ATOM 0 H SER A 9 19.757 0.616 -2.343 1.00 0.00 H new ATOM 0 HA SER A 9 21.579 1.541 -4.528 1.00 0.00 H new ATOM 0 HB2 SER A 9 21.087 -1.362 -3.680 1.00 0.00 H new ATOM 0 HB3 SER A 9 21.968 -0.866 -5.111 1.00 0.00 H new ATOM 0 HG SER A 9 23.389 -1.133 -3.254 1.00 0.00 H new ATOM 124 N ARG A 10 19.650 1.307 -6.058 1.00 0.00 N ATOM 125 CA ARG A 10 18.449 1.242 -6.947 1.00 0.00 C ATOM 126 C ARG A 10 18.545 0.009 -7.865 1.00 0.00 C ATOM 127 O ARG A 10 17.667 -0.233 -8.671 1.00 0.00 O ATOM 128 CB ARG A 10 18.386 2.538 -7.777 1.00 0.00 C ATOM 129 CG ARG A 10 18.207 3.743 -6.826 1.00 0.00 C ATOM 130 CD ARG A 10 18.166 5.050 -7.637 1.00 0.00 C ATOM 131 NE ARG A 10 19.472 5.225 -8.349 1.00 0.00 N ATOM 132 CZ ARG A 10 20.536 5.694 -7.742 1.00 0.00 C ATOM 133 NH1 ARG A 10 20.493 6.028 -6.479 1.00 0.00 N ATOM 134 NH2 ARG A 10 21.632 5.816 -8.438 1.00 0.00 N ATOM 0 H ARG A 10 20.410 1.896 -6.398 1.00 0.00 H new ATOM 0 HA ARG A 10 17.541 1.149 -6.352 1.00 0.00 H new ATOM 0 HB2 ARG A 10 19.298 2.654 -8.362 1.00 0.00 H new ATOM 0 HB3 ARG A 10 17.558 2.491 -8.484 1.00 0.00 H new ATOM 0 HG2 ARG A 10 17.286 3.631 -6.253 1.00 0.00 H new ATOM 0 HG3 ARG A 10 19.027 3.776 -6.108 1.00 0.00 H new ATOM 0 HD2 ARG A 10 17.347 5.021 -8.355 1.00 0.00 H new ATOM 0 HD3 ARG A 10 17.981 5.897 -6.976 1.00 0.00 H new ATOM 0 HE ARG A 10 19.536 4.972 -9.335 1.00 0.00 H new ATOM 0 HH11 ARG A 10 19.625 5.925 -5.954 1.00 0.00 H new ATOM 0 HH12 ARG A 10 21.328 6.391 -6.019 1.00 0.00 H new ATOM 0 HH21 ARG A 10 21.643 5.550 -9.423 1.00 0.00 H new ATOM 0 HH22 ARG A 10 22.478 6.177 -7.998 1.00 0.00 H new ATOM 148 N LEU A 11 19.620 -0.729 -7.707 1.00 0.00 N ATOM 149 CA LEU A 11 19.871 -1.962 -8.517 1.00 0.00 C ATOM 150 C LEU A 11 19.957 -3.204 -7.609 1.00 0.00 C ATOM 151 O LEU A 11 20.132 -4.303 -8.100 1.00 0.00 O ATOM 152 CB LEU A 11 21.215 -1.836 -9.301 1.00 0.00 C ATOM 153 CG LEU A 11 21.289 -0.654 -10.327 1.00 0.00 C ATOM 154 CD1 LEU A 11 20.124 -0.711 -11.341 1.00 0.00 C ATOM 155 CD2 LEU A 11 21.377 0.737 -9.656 1.00 0.00 C ATOM 0 H LEU A 11 20.354 -0.520 -7.030 1.00 0.00 H new ATOM 0 HA LEU A 11 19.040 -2.071 -9.214 1.00 0.00 H new ATOM 0 HB2 LEU A 11 22.026 -1.721 -8.582 1.00 0.00 H new ATOM 0 HB3 LEU A 11 21.393 -2.769 -9.835 1.00 0.00 H new ATOM 0 HG LEU A 11 22.224 -0.790 -10.870 1.00 0.00 H new ATOM 0 HD11 LEU A 11 20.207 0.123 -12.037 1.00 0.00 H new ATOM 0 HD12 LEU A 11 20.168 -1.650 -11.893 1.00 0.00 H new ATOM 0 HD13 LEU A 11 19.175 -0.647 -10.809 1.00 0.00 H new ATOM 0 HD21 LEU A 11 21.425 1.509 -10.424 1.00 0.00 H new ATOM 0 HD22 LEU A 11 20.496 0.898 -9.035 1.00 0.00 H new ATOM 0 HD23 LEU A 11 22.272 0.786 -9.036 1.00 0.00 H new ATOM 167 N MET A 12 19.831 -3.001 -6.319 1.00 0.00 N ATOM 168 CA MET A 12 19.902 -4.140 -5.344 1.00 0.00 C ATOM 169 C MET A 12 18.814 -3.964 -4.299 1.00 0.00 C ATOM 170 O MET A 12 18.306 -4.930 -3.764 1.00 0.00 O ATOM 171 CB MET A 12 21.327 -4.131 -4.724 1.00 0.00 C ATOM 172 CG MET A 12 21.586 -5.277 -3.714 1.00 0.00 C ATOM 173 SD MET A 12 20.626 -5.352 -2.179 1.00 0.00 S ATOM 174 CE MET A 12 19.858 -6.981 -2.377 1.00 0.00 C ATOM 0 H MET A 12 19.680 -2.086 -5.894 1.00 0.00 H new ATOM 0 HA MET A 12 19.734 -5.105 -5.823 1.00 0.00 H new ATOM 0 HB2 MET A 12 22.061 -4.196 -5.527 1.00 0.00 H new ATOM 0 HB3 MET A 12 21.487 -3.176 -4.223 1.00 0.00 H new ATOM 0 HG2 MET A 12 21.431 -6.218 -4.242 1.00 0.00 H new ATOM 0 HG3 MET A 12 22.640 -5.236 -3.438 1.00 0.00 H new ATOM 0 HE1 MET A 12 18.992 -7.057 -1.719 1.00 0.00 H new ATOM 0 HE2 MET A 12 19.540 -7.110 -3.412 1.00 0.00 H new ATOM 0 HE3 MET A 12 20.579 -7.757 -2.119 1.00 0.00 H new ATOM 184 N TYR A 13 18.488 -2.723 -4.054 1.00 0.00 N ATOM 185 CA TYR A 13 17.439 -2.367 -3.055 1.00 0.00 C ATOM 186 C TYR A 13 17.845 -2.985 -1.718 1.00 0.00 C ATOM 187 O TYR A 13 17.180 -3.821 -1.137 1.00 0.00 O ATOM 188 CB TYR A 13 16.080 -2.912 -3.537 1.00 0.00 C ATOM 189 CG TYR A 13 15.746 -2.336 -4.924 1.00 0.00 C ATOM 190 CD1 TYR A 13 15.692 -0.970 -5.135 1.00 0.00 C ATOM 191 CD2 TYR A 13 15.492 -3.183 -5.986 1.00 0.00 C ATOM 192 CE1 TYR A 13 15.389 -0.463 -6.380 1.00 0.00 C ATOM 193 CE2 TYR A 13 15.189 -2.674 -7.231 1.00 0.00 C ATOM 194 CZ TYR A 13 15.135 -1.312 -7.437 1.00 0.00 C ATOM 195 OH TYR A 13 14.830 -0.806 -8.684 1.00 0.00 O ATOM 0 H TYR A 13 18.916 -1.921 -4.517 1.00 0.00 H new ATOM 0 HA TYR A 13 17.344 -1.287 -2.939 1.00 0.00 H new ATOM 0 HB2 TYR A 13 16.111 -4.001 -3.584 1.00 0.00 H new ATOM 0 HB3 TYR A 13 15.299 -2.646 -2.825 1.00 0.00 H new ATOM 0 HD1 TYR A 13 15.889 -0.294 -4.316 1.00 0.00 H new ATOM 0 HD2 TYR A 13 15.531 -4.252 -5.840 1.00 0.00 H new ATOM 0 HE1 TYR A 13 15.350 0.606 -6.529 1.00 0.00 H new ATOM 0 HE2 TYR A 13 14.992 -3.348 -8.052 1.00 0.00 H new ATOM 0 HH TYR A 13 15.643 -0.449 -9.100 1.00 0.00 H new ATOM 205 N ASP A 14 18.983 -2.500 -1.303 1.00 0.00 N ATOM 206 CA ASP A 14 19.643 -2.902 -0.023 1.00 0.00 C ATOM 207 C ASP A 14 18.909 -2.224 1.152 1.00 0.00 C ATOM 208 O ASP A 14 19.460 -2.023 2.214 1.00 0.00 O ATOM 209 CB ASP A 14 21.123 -2.457 -0.100 1.00 0.00 C ATOM 210 CG ASP A 14 21.903 -2.856 1.171 1.00 0.00 C ATOM 211 OD1 ASP A 14 22.037 -4.051 1.383 1.00 0.00 O ATOM 212 OD2 ASP A 14 22.322 -1.938 1.859 1.00 0.00 O ATOM 0 H ASP A 14 19.511 -1.803 -1.828 1.00 0.00 H new ATOM 0 HA ASP A 14 19.601 -3.980 0.133 1.00 0.00 H new ATOM 0 HB2 ASP A 14 21.594 -2.908 -0.973 1.00 0.00 H new ATOM 0 HB3 ASP A 14 21.172 -1.376 -0.234 1.00 0.00 H new ATOM 217 N CYS A 15 17.673 -1.884 0.903 1.00 0.00 N ATOM 218 CA CYS A 15 16.803 -1.222 1.917 1.00 0.00 C ATOM 219 C CYS A 15 15.799 -2.144 2.598 1.00 0.00 C ATOM 220 O CYS A 15 14.840 -2.591 1.995 1.00 0.00 O ATOM 221 CB CYS A 15 16.055 -0.107 1.243 1.00 0.00 C ATOM 222 SG CYS A 15 17.114 1.203 0.610 1.00 0.00 S ATOM 0 H CYS A 15 17.215 -2.044 0.006 1.00 0.00 H new ATOM 0 HA CYS A 15 17.466 -0.867 2.706 1.00 0.00 H new ATOM 0 HB2 CYS A 15 15.472 -0.519 0.419 1.00 0.00 H new ATOM 0 HB3 CYS A 15 15.346 0.322 1.951 1.00 0.00 H new ATOM 227 N CYS A 16 16.068 -2.394 3.853 1.00 0.00 N ATOM 228 CA CYS A 16 15.180 -3.272 4.664 1.00 0.00 C ATOM 229 C CYS A 16 13.734 -2.760 4.622 1.00 0.00 C ATOM 230 O CYS A 16 12.795 -3.529 4.556 1.00 0.00 O ATOM 231 CB CYS A 16 15.657 -3.274 6.106 1.00 0.00 C ATOM 232 SG CYS A 16 17.321 -3.873 6.481 1.00 0.00 S ATOM 0 H CYS A 16 16.875 -2.022 4.354 1.00 0.00 H new ATOM 0 HA CYS A 16 15.215 -4.280 4.251 1.00 0.00 H new ATOM 0 HB2 CYS A 16 15.584 -2.252 6.477 1.00 0.00 H new ATOM 0 HB3 CYS A 16 14.954 -3.874 6.684 1.00 0.00 H new ATOM 0 HG CYS A 16 18.161 -3.390 5.614 1.00 0.00 H new ATOM 237 N THR A 17 13.629 -1.456 4.663 1.00 0.00 N ATOM 238 CA THR A 17 12.297 -0.778 4.636 1.00 0.00 C ATOM 239 C THR A 17 11.640 -0.659 3.250 1.00 0.00 C ATOM 240 O THR A 17 10.844 0.229 3.004 1.00 0.00 O ATOM 241 CB THR A 17 12.495 0.624 5.290 1.00 0.00 C ATOM 242 OG1 THR A 17 11.212 1.233 5.359 1.00 0.00 O ATOM 243 CG2 THR A 17 13.308 1.556 4.369 1.00 0.00 C ATOM 0 H THR A 17 14.425 -0.821 4.715 1.00 0.00 H new ATOM 0 HA THR A 17 11.593 -1.401 5.188 1.00 0.00 H new ATOM 0 HB THR A 17 12.993 0.491 6.250 1.00 0.00 H new ATOM 0 HG1 THR A 17 10.717 1.047 4.534 1.00 0.00 H new ATOM 0 HG21 THR A 17 13.431 2.526 4.850 1.00 0.00 H new ATOM 0 HG22 THR A 17 14.288 1.118 4.181 1.00 0.00 H new ATOM 0 HG23 THR A 17 12.781 1.684 3.424 1.00 0.00 H new ATOM 251 N GLY A 18 11.994 -1.567 2.385 1.00 0.00 N ATOM 252 CA GLY A 18 11.409 -1.556 1.004 1.00 0.00 C ATOM 253 C GLY A 18 12.320 -1.319 -0.207 1.00 0.00 C ATOM 254 O GLY A 18 12.666 -2.267 -0.887 1.00 0.00 O ATOM 0 H GLY A 18 12.661 -2.317 2.568 1.00 0.00 H new ATOM 0 HA2 GLY A 18 10.911 -2.514 0.854 1.00 0.00 H new ATOM 0 HA3 GLY A 18 10.636 -0.788 0.984 1.00 0.00 H new ATOM 258 N SER A 19 12.687 -0.081 -0.452 1.00 0.00 N ATOM 259 CA SER A 19 13.564 0.214 -1.636 1.00 0.00 C ATOM 260 C SER A 19 14.393 1.498 -1.466 1.00 0.00 C ATOM 261 O SER A 19 14.217 2.245 -0.521 1.00 0.00 O ATOM 262 CB SER A 19 12.629 0.310 -2.870 1.00 0.00 C ATOM 263 OG SER A 19 13.462 0.555 -3.993 1.00 0.00 O ATOM 0 H SER A 19 12.422 0.729 0.108 1.00 0.00 H new ATOM 0 HA SER A 19 14.299 -0.582 -1.753 1.00 0.00 H new ATOM 0 HB2 SER A 19 12.064 -0.613 -3.001 1.00 0.00 H new ATOM 0 HB3 SER A 19 11.903 1.113 -2.744 1.00 0.00 H new ATOM 0 HG SER A 19 14.103 -0.180 -4.092 1.00 0.00 H new ATOM 269 N CYS A 20 15.273 1.694 -2.421 1.00 0.00 N ATOM 270 CA CYS A 20 16.181 2.873 -2.449 1.00 0.00 C ATOM 271 C CYS A 20 15.447 4.114 -2.965 1.00 0.00 C ATOM 272 O CYS A 20 14.411 3.998 -3.592 1.00 0.00 O ATOM 273 CB CYS A 20 17.350 2.498 -3.353 1.00 0.00 C ATOM 274 SG CYS A 20 18.784 3.594 -3.431 1.00 0.00 S ATOM 0 H CYS A 20 15.398 1.057 -3.208 1.00 0.00 H new ATOM 0 HA CYS A 20 16.535 3.123 -1.449 1.00 0.00 H new ATOM 0 HB2 CYS A 20 17.704 1.515 -3.042 1.00 0.00 H new ATOM 0 HB3 CYS A 20 16.962 2.392 -4.366 1.00 0.00 H new ATOM 279 N ARG A 21 16.008 5.264 -2.686 1.00 0.00 N ATOM 280 CA ARG A 21 15.387 6.539 -3.135 1.00 0.00 C ATOM 281 C ARG A 21 16.549 7.498 -3.439 1.00 0.00 C ATOM 282 O ARG A 21 16.945 8.311 -2.626 1.00 0.00 O ATOM 283 CB ARG A 21 14.467 7.041 -1.983 1.00 0.00 C ATOM 284 CG ARG A 21 13.558 8.231 -2.377 1.00 0.00 C ATOM 285 CD ARG A 21 14.324 9.509 -2.781 1.00 0.00 C ATOM 286 NE ARG A 21 13.322 10.577 -3.089 1.00 0.00 N ATOM 287 CZ ARG A 21 12.726 10.655 -4.254 1.00 0.00 C ATOM 288 NH1 ARG A 21 12.987 9.793 -5.202 1.00 0.00 N ATOM 289 NH2 ARG A 21 11.866 11.620 -4.432 1.00 0.00 N ATOM 0 H ARG A 21 16.877 5.371 -2.162 1.00 0.00 H new ATOM 0 HA ARG A 21 14.770 6.445 -4.028 1.00 0.00 H new ATOM 0 HB2 ARG A 21 13.841 6.215 -1.645 1.00 0.00 H new ATOM 0 HB3 ARG A 21 15.089 7.336 -1.138 1.00 0.00 H new ATOM 0 HG2 ARG A 21 12.920 7.926 -3.207 1.00 0.00 H new ATOM 0 HG3 ARG A 21 12.901 8.465 -1.539 1.00 0.00 H new ATOM 0 HD2 ARG A 21 14.984 9.828 -1.974 1.00 0.00 H new ATOM 0 HD3 ARG A 21 14.953 9.316 -3.650 1.00 0.00 H new ATOM 0 HE ARG A 21 13.096 11.265 -2.371 1.00 0.00 H new ATOM 0 HH11 ARG A 21 13.663 9.046 -5.040 1.00 0.00 H new ATOM 0 HH12 ARG A 21 12.515 9.867 -6.103 1.00 0.00 H new ATOM 0 HH21 ARG A 21 11.678 12.281 -3.678 1.00 0.00 H new ATOM 0 HH22 ARG A 21 11.382 11.714 -5.325 1.00 0.00 H new ATOM 303 N SER A 22 17.062 7.323 -4.633 1.00 0.00 N ATOM 304 CA SER A 22 18.199 8.140 -5.181 1.00 0.00 C ATOM 305 C SER A 22 19.517 7.944 -4.411 1.00 0.00 C ATOM 306 O SER A 22 20.508 8.581 -4.713 1.00 0.00 O ATOM 307 CB SER A 22 17.768 9.641 -5.163 1.00 0.00 C ATOM 308 OG SER A 22 18.835 10.349 -5.779 1.00 0.00 O ATOM 0 H SER A 22 16.723 6.613 -5.282 1.00 0.00 H new ATOM 0 HA SER A 22 18.403 7.803 -6.197 1.00 0.00 H new ATOM 0 HB2 SER A 22 16.834 9.788 -5.706 1.00 0.00 H new ATOM 0 HB3 SER A 22 17.602 9.990 -4.144 1.00 0.00 H new ATOM 0 HG SER A 22 19.671 9.852 -5.656 1.00 0.00 H new ATOM 314 N GLY A 23 19.490 7.064 -3.443 1.00 0.00 N ATOM 315 CA GLY A 23 20.713 6.787 -2.624 1.00 0.00 C ATOM 316 C GLY A 23 20.403 6.627 -1.131 1.00 0.00 C ATOM 317 O GLY A 23 21.258 6.210 -0.374 1.00 0.00 O ATOM 0 H GLY A 23 18.668 6.520 -3.181 1.00 0.00 H new ATOM 0 HA2 GLY A 23 21.192 5.879 -2.990 1.00 0.00 H new ATOM 0 HA3 GLY A 23 21.426 7.600 -2.757 1.00 0.00 H new ATOM 321 N LYS A 24 19.193 6.962 -0.755 1.00 0.00 N ATOM 322 CA LYS A 24 18.756 6.851 0.676 1.00 0.00 C ATOM 323 C LYS A 24 17.524 5.949 0.654 1.00 0.00 C ATOM 324 O LYS A 24 16.745 6.050 -0.271 1.00 0.00 O ATOM 325 CB LYS A 24 18.403 8.250 1.211 1.00 0.00 C ATOM 326 CG LYS A 24 19.660 9.146 1.161 1.00 0.00 C ATOM 327 CD LYS A 24 19.310 10.551 1.693 1.00 0.00 C ATOM 328 CE LYS A 24 20.563 11.447 1.664 1.00 0.00 C ATOM 329 NZ LYS A 24 21.075 11.577 0.271 1.00 0.00 N ATOM 0 H LYS A 24 18.476 7.314 -1.389 1.00 0.00 H new ATOM 0 HA LYS A 24 19.532 6.442 1.323 1.00 0.00 H new ATOM 0 HB2 LYS A 24 17.604 8.690 0.614 1.00 0.00 H new ATOM 0 HB3 LYS A 24 18.033 8.178 2.234 1.00 0.00 H new ATOM 0 HG2 LYS A 24 20.457 8.706 1.760 1.00 0.00 H new ATOM 0 HG3 LYS A 24 20.031 9.214 0.138 1.00 0.00 H new ATOM 0 HD2 LYS A 24 18.521 10.994 1.085 1.00 0.00 H new ATOM 0 HD3 LYS A 24 18.926 10.479 2.711 1.00 0.00 H new ATOM 0 HE2 LYS A 24 20.323 12.432 2.064 1.00 0.00 H new ATOM 0 HE3 LYS A 24 21.336 11.023 2.305 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 21.722 12.389 0.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 21.583 10.709 0.006 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 20.277 11.723 -0.380 1.00 0.00 H new ATOM 343 N CYS A 25 17.342 5.098 1.633 1.00 0.00 N ATOM 344 CA CYS A 25 16.139 4.218 1.591 1.00 0.00 C ATOM 345 C CYS A 25 14.780 4.890 1.799 1.00 0.00 C ATOM 346 O CYS A 25 14.542 5.608 2.749 1.00 0.00 O ATOM 347 CB CYS A 25 16.333 3.132 2.624 1.00 0.00 C ATOM 348 SG CYS A 25 17.738 2.037 2.339 1.00 0.00 S ATOM 0 H CYS A 25 17.957 4.977 2.438 1.00 0.00 H new ATOM 0 HA CYS A 25 16.082 3.843 0.569 1.00 0.00 H new ATOM 0 HB2 CYS A 25 16.451 3.600 3.601 1.00 0.00 H new ATOM 0 HB3 CYS A 25 15.426 2.529 2.667 1.00 0.00 H new