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+ -153:sc= -1.01 (180deg=-1.86!) 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= -0.0569 USER MOD Single : A 12 MET CE :methyl 163:sc= -0.089 (180deg=-0.535) USER MOD Single : A 13 TYR OH : rot 121:sc= 0.866 USER MOD Single : A 16 CYS SG : rot 41:sc= 1.22 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 143:sc= -2.47! (180deg=-5.36!) USER MOD ----------------------------------------------------------------- ATOM 13 N LYS A 2 19.164 -2.314 4.730 1.00 0.00 N ATOM 14 CA LYS A 2 19.315 -1.144 5.669 1.00 0.00 C ATOM 15 C LYS A 2 17.996 -0.453 6.030 1.00 0.00 C ATOM 16 O LYS A 2 16.957 -0.684 5.449 1.00 0.00 O ATOM 17 CB LYS A 2 20.243 -0.066 5.045 1.00 0.00 C ATOM 18 CG LYS A 2 21.696 -0.551 4.884 1.00 0.00 C ATOM 19 CD LYS A 2 22.395 -0.836 6.244 1.00 0.00 C ATOM 20 CE LYS A 2 22.461 0.434 7.122 1.00 0.00 C ATOM 21 NZ LYS A 2 23.213 1.512 6.420 1.00 0.00 N ATOM 0 HA LYS A 2 19.735 -1.570 6.580 1.00 0.00 H new ATOM 0 HB2 LYS A 2 19.851 0.224 4.070 1.00 0.00 H new ATOM 0 HB3 LYS A 2 20.230 0.826 5.672 1.00 0.00 H new ATOM 0 HG2 LYS A 2 21.706 -1.458 4.280 1.00 0.00 H new ATOM 0 HG3 LYS A 2 22.266 0.201 4.339 1.00 0.00 H new ATOM 0 HD2 LYS A 2 21.855 -1.620 6.775 1.00 0.00 H new ATOM 0 HD3 LYS A 2 23.403 -1.209 6.065 1.00 0.00 H new ATOM 0 HE2 LYS A 2 21.452 0.777 7.353 1.00 0.00 H new ATOM 0 HE3 LYS A 2 22.945 0.203 8.071 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 23.643 2.148 7.121 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 23.960 1.089 5.833 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 22.562 2.053 5.816 1.00 0.00 H new ATOM 35 N GLY A 3 18.103 0.406 7.008 1.00 0.00 N ATOM 36 CA GLY A 3 16.913 1.174 7.491 1.00 0.00 C ATOM 37 C GLY A 3 16.503 2.235 6.458 1.00 0.00 C ATOM 38 O GLY A 3 17.294 2.617 5.614 1.00 0.00 O ATOM 0 H GLY A 3 18.973 0.612 7.500 1.00 0.00 H new ATOM 0 HA2 GLY A 3 16.081 0.493 7.671 1.00 0.00 H new ATOM 0 HA3 GLY A 3 17.144 1.654 8.442 1.00 0.00 H new ATOM 42 N LYS A 4 15.277 2.692 6.544 1.00 0.00 N ATOM 43 CA LYS A 4 14.824 3.726 5.567 1.00 0.00 C ATOM 44 C LYS A 4 15.703 4.976 5.693 1.00 0.00 C ATOM 45 O LYS A 4 16.281 5.229 6.733 1.00 0.00 O ATOM 46 CB LYS A 4 13.303 4.018 5.841 1.00 0.00 C ATOM 47 CG LYS A 4 12.904 4.501 7.271 1.00 0.00 C ATOM 48 CD LYS A 4 13.382 5.934 7.605 1.00 0.00 C ATOM 49 CE LYS A 4 12.854 6.330 8.991 1.00 0.00 C ATOM 50 NZ LYS A 4 13.310 7.709 9.325 1.00 0.00 N ATOM 0 H LYS A 4 14.585 2.400 7.234 1.00 0.00 H new ATOM 0 HA LYS A 4 14.926 3.378 4.539 1.00 0.00 H new ATOM 0 HB2 LYS A 4 12.972 4.773 5.127 1.00 0.00 H new ATOM 0 HB3 LYS A 4 12.743 3.108 5.625 1.00 0.00 H new ATOM 0 HG2 LYS A 4 11.819 4.458 7.369 1.00 0.00 H new ATOM 0 HG3 LYS A 4 13.318 3.810 8.006 1.00 0.00 H new ATOM 0 HD2 LYS A 4 14.471 5.980 7.590 1.00 0.00 H new ATOM 0 HD3 LYS A 4 13.023 6.635 6.852 1.00 0.00 H new ATOM 0 HE2 LYS A 4 11.765 6.283 9.003 1.00 0.00 H new ATOM 0 HE3 LYS A 4 13.212 5.626 9.742 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 12.951 7.975 10.264 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 14.350 7.739 9.330 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 12.948 8.376 8.614 1.00 0.00 H new ATOM 64 N GLY A 5 15.795 5.712 4.618 1.00 0.00 N ATOM 65 CA GLY A 5 16.625 6.951 4.622 1.00 0.00 C ATOM 66 C GLY A 5 18.131 6.643 4.774 1.00 0.00 C ATOM 67 O GLY A 5 18.913 7.559 4.940 1.00 0.00 O ATOM 0 H GLY A 5 15.329 5.507 3.734 1.00 0.00 H new ATOM 0 HA2 GLY A 5 16.460 7.500 3.695 1.00 0.00 H new ATOM 0 HA3 GLY A 5 16.304 7.599 5.438 1.00 0.00 H new ATOM 71 N ALA A 6 18.498 5.381 4.715 1.00 0.00 N ATOM 72 CA ALA A 6 19.946 4.991 4.857 1.00 0.00 C ATOM 73 C ALA A 6 20.580 4.831 3.474 1.00 0.00 C ATOM 74 O ALA A 6 19.990 5.208 2.486 1.00 0.00 O ATOM 75 CB ALA A 6 20.037 3.665 5.625 1.00 0.00 C ATOM 0 H ALA A 6 17.856 4.601 4.574 1.00 0.00 H new ATOM 0 HA ALA A 6 20.480 5.769 5.403 1.00 0.00 H new ATOM 0 HB1 ALA A 6 21.083 3.377 5.731 1.00 0.00 H new ATOM 0 HB2 ALA A 6 19.592 3.785 6.613 1.00 0.00 H new ATOM 0 HB3 ALA A 6 19.501 2.890 5.077 1.00 0.00 H new ATOM 81 N LYS A 7 21.765 4.279 3.424 1.00 0.00 N ATOM 82 CA LYS A 7 22.448 4.083 2.106 1.00 0.00 C ATOM 83 C LYS A 7 21.680 3.011 1.310 1.00 0.00 C ATOM 84 O LYS A 7 21.300 1.997 1.866 1.00 0.00 O ATOM 85 CB LYS A 7 23.914 3.645 2.372 1.00 0.00 C ATOM 86 CG LYS A 7 23.969 2.327 3.197 1.00 0.00 C ATOM 87 CD LYS A 7 25.425 1.901 3.496 1.00 0.00 C ATOM 88 CE LYS A 7 26.149 2.952 4.362 1.00 0.00 C ATOM 89 NZ LYS A 7 27.534 2.489 4.655 1.00 0.00 N ATOM 0 H LYS A 7 22.290 3.955 4.236 1.00 0.00 H new ATOM 0 HA LYS A 7 22.460 5.005 1.524 1.00 0.00 H new ATOM 0 HB2 LYS A 7 24.432 3.505 1.423 1.00 0.00 H new ATOM 0 HB3 LYS A 7 24.440 4.435 2.908 1.00 0.00 H new ATOM 0 HG2 LYS A 7 23.429 2.461 4.134 1.00 0.00 H new ATOM 0 HG3 LYS A 7 23.463 1.533 2.649 1.00 0.00 H new ATOM 0 HD2 LYS A 7 25.427 0.940 4.010 1.00 0.00 H new ATOM 0 HD3 LYS A 7 25.966 1.763 2.560 1.00 0.00 H new ATOM 0 HE2 LYS A 7 26.177 3.910 3.842 1.00 0.00 H new ATOM 0 HE3 LYS A 7 25.603 3.110 5.292 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 28.021 3.199 5.239 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 27.497 1.585 5.168 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 28.053 2.360 3.763 1.00 0.00 H new ATOM 103 N CYS A 8 21.465 3.264 0.041 1.00 0.00 N ATOM 104 CA CYS A 8 20.724 2.268 -0.803 1.00 0.00 C ATOM 105 C CYS A 8 21.258 2.191 -2.235 1.00 0.00 C ATOM 106 O CYS A 8 22.195 2.878 -2.593 1.00 0.00 O ATOM 107 CB CYS A 8 19.276 2.649 -0.889 1.00 0.00 C ATOM 108 SG CYS A 8 18.808 4.144 -1.790 1.00 0.00 S ATOM 0 H CYS A 8 21.767 4.108 -0.445 1.00 0.00 H new ATOM 0 HA CYS A 8 20.861 1.300 -0.322 1.00 0.00 H new ATOM 0 HB2 CYS A 8 18.743 1.813 -1.342 1.00 0.00 H new ATOM 0 HB3 CYS A 8 18.903 2.750 0.130 1.00 0.00 H new ATOM 113 N SER A 9 20.621 1.340 -3.007 1.00 0.00 N ATOM 114 CA SER A 9 21.004 1.144 -4.438 1.00 0.00 C ATOM 115 C SER A 9 19.731 0.771 -5.197 1.00 0.00 C ATOM 116 O SER A 9 19.000 -0.103 -4.778 1.00 0.00 O ATOM 117 CB SER A 9 22.031 0.006 -4.558 1.00 0.00 C ATOM 118 OG SER A 9 23.163 0.460 -3.831 1.00 0.00 O ATOM 0 H SER A 9 19.838 0.764 -2.697 1.00 0.00 H new ATOM 0 HA SER A 9 21.452 2.051 -4.845 1.00 0.00 H new ATOM 0 HB2 SER A 9 21.641 -0.924 -4.143 1.00 0.00 H new ATOM 0 HB3 SER A 9 22.283 -0.191 -5.600 1.00 0.00 H new ATOM 0 HG SER A 9 23.867 -0.222 -3.862 1.00 0.00 H new ATOM 124 N ARG A 10 19.487 1.442 -6.294 1.00 0.00 N ATOM 125 CA ARG A 10 18.262 1.142 -7.104 1.00 0.00 C ATOM 126 C ARG A 10 18.492 -0.093 -8.000 1.00 0.00 C ATOM 127 O ARG A 10 17.788 -0.304 -8.968 1.00 0.00 O ATOM 128 CB ARG A 10 17.927 2.385 -7.966 1.00 0.00 C ATOM 129 CG ARG A 10 19.107 2.716 -8.903 1.00 0.00 C ATOM 130 CD ARG A 10 18.742 3.915 -9.794 1.00 0.00 C ATOM 131 NE ARG A 10 19.899 4.202 -10.701 1.00 0.00 N ATOM 132 CZ ARG A 10 20.185 3.431 -11.725 1.00 0.00 C ATOM 133 NH1 ARG A 10 19.461 2.376 -11.989 1.00 0.00 N ATOM 134 NH2 ARG A 10 21.209 3.751 -12.464 1.00 0.00 N ATOM 0 H ARG A 10 20.081 2.184 -6.665 1.00 0.00 H new ATOM 0 HA ARG A 10 17.427 0.917 -6.440 1.00 0.00 H new ATOM 0 HB2 ARG A 10 17.028 2.198 -8.553 1.00 0.00 H new ATOM 0 HB3 ARG A 10 17.715 3.238 -7.321 1.00 0.00 H new ATOM 0 HG2 ARG A 10 19.997 2.944 -8.316 1.00 0.00 H new ATOM 0 HG3 ARG A 10 19.346 1.851 -9.521 1.00 0.00 H new ATOM 0 HD2 ARG A 10 17.848 3.695 -10.378 1.00 0.00 H new ATOM 0 HD3 ARG A 10 18.515 4.787 -9.181 1.00 0.00 H new ATOM 0 HE ARG A 10 20.481 5.019 -10.518 1.00 0.00 H new ATOM 0 HH11 ARG A 10 18.664 2.143 -11.397 1.00 0.00 H new ATOM 0 HH12 ARG A 10 19.693 1.785 -12.787 1.00 0.00 H new ATOM 0 HH21 ARG A 10 21.761 4.579 -12.240 1.00 0.00 H new ATOM 0 HH22 ARG A 10 21.459 3.174 -13.267 1.00 0.00 H new ATOM 148 N LEU A 11 19.482 -0.869 -7.635 1.00 0.00 N ATOM 149 CA LEU A 11 19.852 -2.111 -8.382 1.00 0.00 C ATOM 150 C LEU A 11 19.989 -3.279 -7.389 1.00 0.00 C ATOM 151 O LEU A 11 20.163 -4.411 -7.796 1.00 0.00 O ATOM 152 CB LEU A 11 21.198 -1.879 -9.106 1.00 0.00 C ATOM 153 CG LEU A 11 21.125 -0.671 -10.089 1.00 0.00 C ATOM 154 CD1 LEU A 11 22.518 -0.450 -10.714 1.00 0.00 C ATOM 155 CD2 LEU A 11 20.124 -0.954 -11.234 1.00 0.00 C ATOM 0 H LEU A 11 20.069 -0.685 -6.821 1.00 0.00 H new ATOM 0 HA LEU A 11 19.081 -2.351 -9.114 1.00 0.00 H new ATOM 0 HB2 LEU A 11 21.981 -1.701 -8.369 1.00 0.00 H new ATOM 0 HB3 LEU A 11 21.475 -2.779 -9.655 1.00 0.00 H new ATOM 0 HG LEU A 11 20.798 0.208 -9.533 1.00 0.00 H new ATOM 0 HD11 LEU A 11 22.478 0.393 -11.404 1.00 0.00 H new ATOM 0 HD12 LEU A 11 23.241 -0.240 -9.926 1.00 0.00 H new ATOM 0 HD13 LEU A 11 22.821 -1.347 -11.255 1.00 0.00 H new ATOM 0 HD21 LEU A 11 20.090 -0.098 -11.907 1.00 0.00 H new ATOM 0 HD22 LEU A 11 20.444 -1.837 -11.787 1.00 0.00 H new ATOM 0 HD23 LEU A 11 19.132 -1.127 -10.816 1.00 0.00 H new ATOM 167 N MET A 12 19.905 -2.963 -6.118 1.00 0.00 N ATOM 168 CA MET A 12 20.023 -3.996 -5.039 1.00 0.00 C ATOM 169 C MET A 12 18.849 -3.889 -4.081 1.00 0.00 C ATOM 170 O MET A 12 18.325 -4.889 -3.628 1.00 0.00 O ATOM 171 CB MET A 12 21.308 -3.788 -4.230 1.00 0.00 C ATOM 172 CG MET A 12 22.558 -3.896 -5.113 1.00 0.00 C ATOM 173 SD MET A 12 24.144 -3.584 -4.297 1.00 0.00 S ATOM 174 CE MET A 12 24.039 -4.857 -3.014 1.00 0.00 C ATOM 0 H MET A 12 19.757 -2.013 -5.777 1.00 0.00 H new ATOM 0 HA MET A 12 20.037 -4.975 -5.518 1.00 0.00 H new ATOM 0 HB2 MET A 12 21.283 -2.808 -3.753 1.00 0.00 H new ATOM 0 HB3 MET A 12 21.360 -4.530 -3.433 1.00 0.00 H new ATOM 0 HG2 MET A 12 22.586 -4.896 -5.545 1.00 0.00 H new ATOM 0 HG3 MET A 12 22.455 -3.194 -5.940 1.00 0.00 H new ATOM 0 HE1 MET A 12 25.030 -5.035 -2.596 1.00 0.00 H new ATOM 0 HE2 MET A 12 23.367 -4.523 -2.224 1.00 0.00 H new ATOM 0 HE3 MET A 12 23.657 -5.781 -3.448 1.00 0.00 H new ATOM 184 N TYR A 13 18.490 -2.658 -3.813 1.00 0.00 N ATOM 185 CA TYR A 13 17.362 -2.335 -2.888 1.00 0.00 C ATOM 186 C TYR A 13 17.726 -3.016 -1.568 1.00 0.00 C ATOM 187 O TYR A 13 17.069 -3.905 -1.059 1.00 0.00 O ATOM 188 CB TYR A 13 16.056 -2.884 -3.481 1.00 0.00 C ATOM 189 CG TYR A 13 15.794 -2.205 -4.834 1.00 0.00 C ATOM 190 CD1 TYR A 13 15.140 -0.993 -4.878 1.00 0.00 C ATOM 191 CD2 TYR A 13 16.205 -2.787 -6.019 1.00 0.00 C ATOM 192 CE1 TYR A 13 14.896 -0.367 -6.080 1.00 0.00 C ATOM 193 CE2 TYR A 13 15.961 -2.162 -7.224 1.00 0.00 C ATOM 194 CZ TYR A 13 15.305 -0.947 -7.262 1.00 0.00 C ATOM 195 OH TYR A 13 15.058 -0.318 -8.465 1.00 0.00 O ATOM 0 H TYR A 13 18.948 -1.838 -4.211 1.00 0.00 H new ATOM 0 HA TYR A 13 17.212 -1.266 -2.739 1.00 0.00 H new ATOM 0 HB2 TYR A 13 16.126 -3.964 -3.610 1.00 0.00 H new ATOM 0 HB3 TYR A 13 15.226 -2.697 -2.800 1.00 0.00 H new ATOM 0 HD1 TYR A 13 14.815 -0.528 -3.959 1.00 0.00 H new ATOM 0 HD2 TYR A 13 16.720 -3.736 -6.001 1.00 0.00 H new ATOM 0 HE1 TYR A 13 14.382 0.583 -6.097 1.00 0.00 H new ATOM 0 HE2 TYR A 13 16.285 -2.626 -8.144 1.00 0.00 H new ATOM 0 HH TYR A 13 15.907 -0.142 -8.923 1.00 0.00 H new ATOM 205 N ASP A 14 18.827 -2.507 -1.088 1.00 0.00 N ATOM 206 CA ASP A 14 19.479 -2.933 0.180 1.00 0.00 C ATOM 207 C ASP A 14 18.832 -2.125 1.313 1.00 0.00 C ATOM 208 O ASP A 14 19.471 -1.690 2.249 1.00 0.00 O ATOM 209 CB ASP A 14 20.990 -2.645 0.018 1.00 0.00 C ATOM 210 CG ASP A 14 21.787 -3.123 1.247 1.00 0.00 C ATOM 211 OD1 ASP A 14 21.929 -4.330 1.367 1.00 0.00 O ATOM 212 OD2 ASP A 14 22.209 -2.258 1.998 1.00 0.00 O ATOM 0 H ASP A 14 19.333 -1.759 -1.562 1.00 0.00 H new ATOM 0 HA ASP A 14 19.355 -3.991 0.411 1.00 0.00 H new ATOM 0 HB2 ASP A 14 21.363 -3.144 -0.876 1.00 0.00 H new ATOM 0 HB3 ASP A 14 21.145 -1.576 -0.125 1.00 0.00 H new ATOM 217 N CYS A 15 17.551 -1.954 1.140 1.00 0.00 N ATOM 218 CA CYS A 15 16.696 -1.207 2.110 1.00 0.00 C ATOM 219 C CYS A 15 15.641 -2.091 2.790 1.00 0.00 C ATOM 220 O CYS A 15 14.574 -2.338 2.257 1.00 0.00 O ATOM 221 CB CYS A 15 16.015 -0.082 1.362 1.00 0.00 C ATOM 222 SG CYS A 15 17.131 1.108 0.593 1.00 0.00 S ATOM 0 H CYS A 15 17.041 -2.316 0.334 1.00 0.00 H new ATOM 0 HA CYS A 15 17.337 -0.829 2.906 1.00 0.00 H new ATOM 0 HB2 CYS A 15 15.379 -0.513 0.589 1.00 0.00 H new ATOM 0 HB3 CYS A 15 15.361 0.450 2.053 1.00 0.00 H new ATOM 227 N CYS A 16 15.997 -2.538 3.967 1.00 0.00 N ATOM 228 CA CYS A 16 15.125 -3.408 4.801 1.00 0.00 C ATOM 229 C CYS A 16 13.716 -2.804 4.884 1.00 0.00 C ATOM 230 O CYS A 16 12.716 -3.486 4.779 1.00 0.00 O ATOM 231 CB CYS A 16 15.679 -3.494 6.224 1.00 0.00 C ATOM 232 SG CYS A 16 17.387 -4.008 6.529 1.00 0.00 S ATOM 0 H CYS A 16 16.896 -2.323 4.398 1.00 0.00 H new ATOM 0 HA CYS A 16 15.092 -4.398 4.346 1.00 0.00 H new ATOM 0 HB2 CYS A 16 15.557 -2.509 6.674 1.00 0.00 H new ATOM 0 HB3 CYS A 16 15.036 -4.179 6.776 1.00 0.00 H new ATOM 0 HG CYS A 16 18.167 -3.471 5.638 1.00 0.00 H new ATOM 237 N THR A 17 13.734 -1.508 5.071 1.00 0.00 N ATOM 238 CA THR A 17 12.483 -0.702 5.192 1.00 0.00 C ATOM 239 C THR A 17 12.088 0.028 3.897 1.00 0.00 C ATOM 240 O THR A 17 11.762 1.200 3.923 1.00 0.00 O ATOM 241 CB THR A 17 12.719 0.290 6.365 1.00 0.00 C ATOM 242 OG1 THR A 17 13.054 -0.547 7.463 1.00 0.00 O ATOM 243 CG2 THR A 17 11.428 0.994 6.842 1.00 0.00 C ATOM 0 H THR A 17 14.591 -0.960 5.147 1.00 0.00 H new ATOM 0 HA THR A 17 11.638 -1.363 5.386 1.00 0.00 H new ATOM 0 HB THR A 17 13.446 1.038 6.049 1.00 0.00 H new ATOM 0 HG1 THR A 17 13.223 0.005 8.255 1.00 0.00 H new ATOM 0 HG21 THR A 17 11.665 1.672 7.662 1.00 0.00 H new ATOM 0 HG22 THR A 17 10.996 1.560 6.017 1.00 0.00 H new ATOM 0 HG23 THR A 17 10.711 0.247 7.184 1.00 0.00 H new ATOM 251 N GLY A 18 12.127 -0.672 2.790 1.00 0.00 N ATOM 252 CA GLY A 18 11.740 -0.014 1.498 1.00 0.00 C ATOM 253 C GLY A 18 12.581 -0.371 0.275 1.00 0.00 C ATOM 254 O GLY A 18 13.077 -1.471 0.127 1.00 0.00 O ATOM 0 H GLY A 18 12.404 -1.651 2.721 1.00 0.00 H new ATOM 0 HA2 GLY A 18 10.702 -0.267 1.284 1.00 0.00 H new ATOM 0 HA3 GLY A 18 11.783 1.066 1.639 1.00 0.00 H new ATOM 258 N SER A 19 12.691 0.627 -0.564 1.00 0.00 N ATOM 259 CA SER A 19 13.442 0.571 -1.838 1.00 0.00 C ATOM 260 C SER A 19 14.437 1.732 -1.836 1.00 0.00 C ATOM 261 O SER A 19 14.459 2.506 -0.897 1.00 0.00 O ATOM 262 CB SER A 19 12.433 0.707 -2.952 1.00 0.00 C ATOM 263 OG SER A 19 11.605 -0.441 -2.833 1.00 0.00 O ATOM 0 H SER A 19 12.257 1.535 -0.396 1.00 0.00 H new ATOM 0 HA SER A 19 13.993 -0.360 -1.968 1.00 0.00 H new ATOM 0 HB2 SER A 19 11.854 1.625 -2.851 1.00 0.00 H new ATOM 0 HB3 SER A 19 12.921 0.743 -3.926 1.00 0.00 H new ATOM 0 HG SER A 19 10.917 -0.421 -3.530 1.00 0.00 H new ATOM 269 N CYS A 20 15.229 1.842 -2.876 1.00 0.00 N ATOM 270 CA CYS A 20 16.211 2.952 -2.912 1.00 0.00 C ATOM 271 C CYS A 20 15.556 4.198 -3.501 1.00 0.00 C ATOM 272 O CYS A 20 14.662 4.109 -4.321 1.00 0.00 O ATOM 273 CB CYS A 20 17.396 2.505 -3.754 1.00 0.00 C ATOM 274 SG CYS A 20 18.852 3.574 -3.726 1.00 0.00 S ATOM 0 H CYS A 20 15.234 1.220 -3.684 1.00 0.00 H new ATOM 0 HA CYS A 20 16.554 3.200 -1.908 1.00 0.00 H new ATOM 0 HB2 CYS A 20 17.696 1.511 -3.421 1.00 0.00 H new ATOM 0 HB3 CYS A 20 17.063 2.408 -4.787 1.00 0.00 H new ATOM 279 N ARG A 21 16.040 5.324 -3.049 1.00 0.00 N ATOM 280 CA ARG A 21 15.517 6.641 -3.510 1.00 0.00 C ATOM 281 C ARG A 21 16.717 7.565 -3.754 1.00 0.00 C ATOM 282 O ARG A 21 17.086 8.368 -2.917 1.00 0.00 O ATOM 283 CB ARG A 21 14.581 7.228 -2.415 1.00 0.00 C ATOM 284 CG ARG A 21 13.431 6.240 -2.103 1.00 0.00 C ATOM 285 CD ARG A 21 12.554 6.804 -0.969 1.00 0.00 C ATOM 286 NE ARG A 21 11.973 8.115 -1.400 1.00 0.00 N ATOM 287 CZ ARG A 21 10.848 8.193 -2.067 1.00 0.00 C ATOM 288 NH1 ARG A 21 10.181 7.117 -2.389 1.00 0.00 N ATOM 289 NH2 ARG A 21 10.418 9.379 -2.395 1.00 0.00 N ATOM 0 H ARG A 21 16.793 5.386 -2.364 1.00 0.00 H new ATOM 0 HA ARG A 21 14.944 6.538 -4.431 1.00 0.00 H new ATOM 0 HB2 ARG A 21 15.152 7.429 -1.509 1.00 0.00 H new ATOM 0 HB3 ARG A 21 14.170 8.180 -2.751 1.00 0.00 H new ATOM 0 HG2 ARG A 21 12.827 6.077 -2.996 1.00 0.00 H new ATOM 0 HG3 ARG A 21 13.839 5.272 -1.813 1.00 0.00 H new ATOM 0 HD2 ARG A 21 11.757 6.102 -0.726 1.00 0.00 H new ATOM 0 HD3 ARG A 21 13.148 6.936 -0.065 1.00 0.00 H new ATOM 0 HE ARG A 21 12.469 8.975 -1.167 1.00 0.00 H new ATOM 0 HH11 ARG A 21 10.534 6.199 -2.121 1.00 0.00 H new ATOM 0 HH12 ARG A 21 9.307 7.195 -2.908 1.00 0.00 H new ATOM 0 HH21 ARG A 21 10.954 10.206 -2.132 1.00 0.00 H new ATOM 0 HH22 ARG A 21 9.546 9.480 -2.915 1.00 0.00 H new ATOM 303 N SER A 22 17.291 7.390 -4.917 1.00 0.00 N ATOM 304 CA SER A 22 18.476 8.193 -5.363 1.00 0.00 C ATOM 305 C SER A 22 19.674 8.023 -4.417 1.00 0.00 C ATOM 306 O SER A 22 20.332 8.972 -4.035 1.00 0.00 O ATOM 307 CB SER A 22 18.064 9.693 -5.448 1.00 0.00 C ATOM 308 OG SER A 22 16.998 9.705 -6.387 1.00 0.00 O ATOM 0 H SER A 22 16.978 6.701 -5.600 1.00 0.00 H new ATOM 0 HA SER A 22 18.789 7.832 -6.343 1.00 0.00 H new ATOM 0 HB2 SER A 22 17.746 10.075 -4.478 1.00 0.00 H new ATOM 0 HB3 SER A 22 18.894 10.317 -5.779 1.00 0.00 H new ATOM 0 HG SER A 22 16.673 10.622 -6.501 1.00 0.00 H new ATOM 314 N GLY A 23 19.908 6.784 -4.073 1.00 0.00 N ATOM 315 CA GLY A 23 21.037 6.432 -3.162 1.00 0.00 C ATOM 316 C GLY A 23 20.678 6.489 -1.671 1.00 0.00 C ATOM 317 O GLY A 23 21.519 6.196 -0.843 1.00 0.00 O ATOM 0 H GLY A 23 19.355 5.988 -4.390 1.00 0.00 H new ATOM 0 HA2 GLY A 23 21.385 5.428 -3.403 1.00 0.00 H new ATOM 0 HA3 GLY A 23 21.868 7.111 -3.351 1.00 0.00 H new ATOM 321 N LYS A 24 19.456 6.858 -1.366 1.00 0.00 N ATOM 322 CA LYS A 24 19.016 6.939 0.065 1.00 0.00 C ATOM 323 C LYS A 24 17.738 6.087 0.133 1.00 0.00 C ATOM 324 O LYS A 24 16.906 6.243 -0.734 1.00 0.00 O ATOM 325 CB LYS A 24 18.728 8.404 0.418 1.00 0.00 C ATOM 326 CG LYS A 24 18.406 8.454 1.920 1.00 0.00 C ATOM 327 CD LYS A 24 17.973 9.857 2.431 1.00 0.00 C ATOM 328 CE LYS A 24 19.072 10.938 2.279 1.00 0.00 C ATOM 329 NZ LYS A 24 19.385 11.211 0.848 1.00 0.00 N ATOM 0 H LYS A 24 18.741 7.108 -2.049 1.00 0.00 H new ATOM 0 HA LYS A 24 19.767 6.580 0.769 1.00 0.00 H new ATOM 0 HB2 LYS A 24 19.589 9.032 0.188 1.00 0.00 H new ATOM 0 HB3 LYS A 24 17.891 8.784 -0.168 1.00 0.00 H new ATOM 0 HG2 LYS A 24 17.611 7.740 2.134 1.00 0.00 H new ATOM 0 HG3 LYS A 24 19.284 8.130 2.480 1.00 0.00 H new ATOM 0 HD2 LYS A 24 17.084 10.175 1.886 1.00 0.00 H new ATOM 0 HD3 LYS A 24 17.692 9.781 3.481 1.00 0.00 H new ATOM 0 HE2 LYS A 24 18.745 11.859 2.762 1.00 0.00 H new ATOM 0 HE3 LYS A 24 19.976 10.612 2.793 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 19.576 12.225 0.722 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 20.223 10.663 0.565 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 18.575 10.935 0.257 1.00 0.00 H new ATOM 343 N CYS A 25 17.562 5.230 1.114 1.00 0.00 N ATOM 344 CA CYS A 25 16.320 4.407 1.143 1.00 0.00 C ATOM 345 C CYS A 25 15.013 5.174 1.298 1.00 0.00 C ATOM 346 O CYS A 25 14.964 6.304 1.742 1.00 0.00 O ATOM 347 CB CYS A 25 16.439 3.395 2.271 1.00 0.00 C ATOM 348 SG CYS A 25 17.776 2.188 2.171 1.00 0.00 S ATOM 0 H CYS A 25 18.215 5.070 1.881 1.00 0.00 H new ATOM 0 HA CYS A 25 16.256 3.942 0.159 1.00 0.00 H new ATOM 0 HB2 CYS A 25 16.552 3.945 3.205 1.00 0.00 H new ATOM 0 HB3 CYS A 25 15.498 2.849 2.334 1.00 0.00 H new