USER MOD reduce.3.24.130724 H: found=0, std=0, add=170, rem=0, adj=10 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+ -159:sc= -0.0591 (180deg=-0.614) USER MOD Single : A 4 LYS NZ :NH3+ 161:sc= -0.0487 (180deg=-0.518) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 160:sc= 0 USER MOD Single : A 12 MET CE :methyl -108:sc= -0.478 (180deg=-2.72!) USER MOD Single : A 13 TYR OH : rot 73:sc= 0.264 USER MOD Single : A 16 CYS SG : rot 22:sc= 0.796 USER MOD Single : A 17 THR OG1 : rot -55:sc= 1.05 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+ 141:sc= -2.67! (180deg=-5.53!) USER MOD ----------------------------------------------------------------- ATOM 13 N LYS A 2 19.548 -2.214 4.793 1.00 0.00 N ATOM 14 CA LYS A 2 19.665 -0.859 5.451 1.00 0.00 C ATOM 15 C LYS A 2 18.341 -0.235 5.921 1.00 0.00 C ATOM 16 O LYS A 2 17.262 -0.727 5.660 1.00 0.00 O ATOM 17 CB LYS A 2 20.354 0.117 4.461 1.00 0.00 C ATOM 18 CG LYS A 2 21.766 -0.382 4.103 1.00 0.00 C ATOM 19 CD LYS A 2 22.721 -0.388 5.319 1.00 0.00 C ATOM 20 CE LYS A 2 24.092 -0.927 4.875 1.00 0.00 C ATOM 21 NZ LYS A 2 23.950 -2.315 4.344 1.00 0.00 N ATOM 0 HA LYS A 2 20.249 -1.022 6.357 1.00 0.00 H new ATOM 0 HB2 LYS A 2 19.754 0.209 3.555 1.00 0.00 H new ATOM 0 HB3 LYS A 2 20.415 1.111 4.905 1.00 0.00 H new ATOM 0 HG2 LYS A 2 21.698 -1.390 3.694 1.00 0.00 H new ATOM 0 HG3 LYS A 2 22.184 0.252 3.321 1.00 0.00 H new ATOM 0 HD2 LYS A 2 22.825 0.620 5.721 1.00 0.00 H new ATOM 0 HD3 LYS A 2 22.312 -1.009 6.116 1.00 0.00 H new ATOM 0 HE2 LYS A 2 24.516 -0.278 4.109 1.00 0.00 H new ATOM 0 HE3 LYS A 2 24.784 -0.920 5.717 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 24.871 -2.797 4.381 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 23.262 -2.839 4.922 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 23.618 -2.278 3.359 1.00 0.00 H new ATOM 35 N GLY A 3 18.499 0.864 6.613 1.00 0.00 N ATOM 36 CA GLY A 3 17.334 1.630 7.173 1.00 0.00 C ATOM 37 C GLY A 3 16.643 2.575 6.174 1.00 0.00 C ATOM 38 O GLY A 3 17.051 2.697 5.036 1.00 0.00 O ATOM 0 H GLY A 3 19.409 1.276 6.821 1.00 0.00 H new ATOM 0 HA2 GLY A 3 16.597 0.920 7.549 1.00 0.00 H new ATOM 0 HA3 GLY A 3 17.678 2.215 8.026 1.00 0.00 H new ATOM 42 N LYS A 4 15.606 3.219 6.657 1.00 0.00 N ATOM 43 CA LYS A 4 14.802 4.180 5.844 1.00 0.00 C ATOM 44 C LYS A 4 15.658 5.428 5.606 1.00 0.00 C ATOM 45 O LYS A 4 16.222 5.985 6.529 1.00 0.00 O ATOM 46 CB LYS A 4 13.508 4.453 6.664 1.00 0.00 C ATOM 47 CG LYS A 4 12.484 5.428 6.018 1.00 0.00 C ATOM 48 CD LYS A 4 13.036 6.865 5.923 1.00 0.00 C ATOM 49 CE LYS A 4 11.956 7.820 5.379 1.00 0.00 C ATOM 50 NZ LYS A 4 10.779 7.850 6.294 1.00 0.00 N ATOM 0 H LYS A 4 15.275 3.111 7.616 1.00 0.00 H new ATOM 0 HA LYS A 4 14.517 3.808 4.860 1.00 0.00 H new ATOM 0 HB2 LYS A 4 13.009 3.501 6.845 1.00 0.00 H new ATOM 0 HB3 LYS A 4 13.796 4.852 7.637 1.00 0.00 H new ATOM 0 HG2 LYS A 4 12.224 5.073 5.021 1.00 0.00 H new ATOM 0 HG3 LYS A 4 11.565 5.430 6.605 1.00 0.00 H new ATOM 0 HD2 LYS A 4 13.365 7.201 6.906 1.00 0.00 H new ATOM 0 HD3 LYS A 4 13.909 6.884 5.271 1.00 0.00 H new ATOM 0 HE2 LYS A 4 12.369 8.823 5.274 1.00 0.00 H new ATOM 0 HE3 LYS A 4 11.644 7.498 4.385 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 10.216 8.704 6.108 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 10.192 7.007 6.132 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 11.107 7.860 7.281 1.00 0.00 H new ATOM 64 N GLY A 5 15.720 5.823 4.360 1.00 0.00 N ATOM 65 CA GLY A 5 16.513 7.021 3.955 1.00 0.00 C ATOM 66 C GLY A 5 18.022 6.772 4.093 1.00 0.00 C ATOM 67 O GLY A 5 18.811 7.667 3.858 1.00 0.00 O ATOM 0 H GLY A 5 15.243 5.354 3.590 1.00 0.00 H new ATOM 0 HA2 GLY A 5 16.279 7.281 2.923 1.00 0.00 H new ATOM 0 HA3 GLY A 5 16.226 7.873 4.571 1.00 0.00 H new ATOM 71 N ALA A 6 18.378 5.566 4.465 1.00 0.00 N ATOM 72 CA ALA A 6 19.821 5.211 4.634 1.00 0.00 C ATOM 73 C ALA A 6 20.422 4.809 3.287 1.00 0.00 C ATOM 74 O ALA A 6 19.729 4.739 2.291 1.00 0.00 O ATOM 75 CB ALA A 6 19.934 4.045 5.626 1.00 0.00 C ATOM 0 H ALA A 6 17.725 4.807 4.660 1.00 0.00 H new ATOM 0 HA ALA A 6 20.368 6.073 5.016 1.00 0.00 H new ATOM 0 HB1 ALA A 6 20.983 3.778 5.756 1.00 0.00 H new ATOM 0 HB2 ALA A 6 19.513 4.342 6.587 1.00 0.00 H new ATOM 0 HB3 ALA A 6 19.386 3.185 5.241 1.00 0.00 H new ATOM 81 N LYS A 7 21.704 4.550 3.305 1.00 0.00 N ATOM 82 CA LYS A 7 22.437 4.147 2.077 1.00 0.00 C ATOM 83 C LYS A 7 21.722 2.991 1.372 1.00 0.00 C ATOM 84 O LYS A 7 21.549 1.932 1.941 1.00 0.00 O ATOM 85 CB LYS A 7 23.880 3.740 2.484 1.00 0.00 C ATOM 86 CG LYS A 7 23.879 2.884 3.793 1.00 0.00 C ATOM 87 CD LYS A 7 24.182 3.785 5.032 1.00 0.00 C ATOM 88 CE LYS A 7 24.126 2.945 6.314 1.00 0.00 C ATOM 89 NZ LYS A 7 24.452 3.797 7.492 1.00 0.00 N ATOM 0 H LYS A 7 22.284 4.604 4.143 1.00 0.00 H new ATOM 0 HA LYS A 7 22.472 4.980 1.375 1.00 0.00 H new ATOM 0 HB2 LYS A 7 24.342 3.173 1.676 1.00 0.00 H new ATOM 0 HB3 LYS A 7 24.485 4.635 2.632 1.00 0.00 H new ATOM 0 HG2 LYS A 7 22.911 2.398 3.917 1.00 0.00 H new ATOM 0 HG3 LYS A 7 24.626 2.093 3.719 1.00 0.00 H new ATOM 0 HD2 LYS A 7 25.166 4.242 4.929 1.00 0.00 H new ATOM 0 HD3 LYS A 7 23.458 4.598 5.087 1.00 0.00 H new ATOM 0 HE2 LYS A 7 23.133 2.511 6.432 1.00 0.00 H new ATOM 0 HE3 LYS A 7 24.831 2.116 6.247 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 24.412 3.222 8.358 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 25.408 4.191 7.381 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 23.763 4.573 7.560 1.00 0.00 H new ATOM 103 N CYS A 8 21.323 3.239 0.151 1.00 0.00 N ATOM 104 CA CYS A 8 20.609 2.187 -0.635 1.00 0.00 C ATOM 105 C CYS A 8 21.227 1.873 -2.001 1.00 0.00 C ATOM 106 O CYS A 8 22.199 2.478 -2.409 1.00 0.00 O ATOM 107 CB CYS A 8 19.191 2.653 -0.810 1.00 0.00 C ATOM 108 SG CYS A 8 18.859 4.177 -1.722 1.00 0.00 S ATOM 0 H CYS A 8 21.461 4.124 -0.336 1.00 0.00 H new ATOM 0 HA CYS A 8 20.681 1.253 -0.078 1.00 0.00 H new ATOM 0 HB2 CYS A 8 18.643 1.851 -1.304 1.00 0.00 H new ATOM 0 HB3 CYS A 8 18.760 2.768 0.185 1.00 0.00 H new ATOM 113 N SER A 9 20.608 0.915 -2.651 1.00 0.00 N ATOM 114 CA SER A 9 21.045 0.453 -4.000 1.00 0.00 C ATOM 115 C SER A 9 19.876 0.630 -4.970 1.00 0.00 C ATOM 116 O SER A 9 18.816 0.070 -4.772 1.00 0.00 O ATOM 117 CB SER A 9 21.444 -1.027 -3.915 1.00 0.00 C ATOM 118 OG SER A 9 21.818 -1.371 -5.244 1.00 0.00 O ATOM 0 H SER A 9 19.793 0.422 -2.287 1.00 0.00 H new ATOM 0 HA SER A 9 21.901 1.031 -4.349 1.00 0.00 H new ATOM 0 HB2 SER A 9 22.269 -1.176 -3.219 1.00 0.00 H new ATOM 0 HB3 SER A 9 20.616 -1.642 -3.564 1.00 0.00 H new ATOM 0 HG SER A 9 22.378 -2.175 -5.229 1.00 0.00 H new ATOM 124 N ARG A 10 20.103 1.408 -5.994 1.00 0.00 N ATOM 125 CA ARG A 10 19.031 1.650 -7.008 1.00 0.00 C ATOM 126 C ARG A 10 18.907 0.429 -7.936 1.00 0.00 C ATOM 127 O ARG A 10 17.987 0.351 -8.728 1.00 0.00 O ATOM 128 CB ARG A 10 19.397 2.907 -7.819 1.00 0.00 C ATOM 129 CG ARG A 10 19.523 4.120 -6.867 1.00 0.00 C ATOM 130 CD ARG A 10 19.936 5.380 -7.648 1.00 0.00 C ATOM 131 NE ARG A 10 18.874 5.720 -8.652 1.00 0.00 N ATOM 132 CZ ARG A 10 18.951 5.358 -9.910 1.00 0.00 C ATOM 133 NH1 ARG A 10 19.971 4.672 -10.356 1.00 0.00 N ATOM 134 NH2 ARG A 10 17.975 5.704 -10.703 1.00 0.00 N ATOM 0 H ARG A 10 20.985 1.888 -6.174 1.00 0.00 H new ATOM 0 HA ARG A 10 18.072 1.803 -6.513 1.00 0.00 H new ATOM 0 HB2 ARG A 10 20.336 2.749 -8.350 1.00 0.00 H new ATOM 0 HB3 ARG A 10 18.634 3.101 -8.573 1.00 0.00 H new ATOM 0 HG2 ARG A 10 18.573 4.293 -6.362 1.00 0.00 H new ATOM 0 HG3 ARG A 10 20.261 3.907 -6.093 1.00 0.00 H new ATOM 0 HD2 ARG A 10 20.082 6.214 -6.962 1.00 0.00 H new ATOM 0 HD3 ARG A 10 20.887 5.212 -8.153 1.00 0.00 H new ATOM 0 HE ARG A 10 18.061 6.253 -8.344 1.00 0.00 H new ATOM 0 HH11 ARG A 10 20.725 4.409 -9.722 1.00 0.00 H new ATOM 0 HH12 ARG A 10 20.012 4.400 -11.338 1.00 0.00 H new ATOM 0 HH21 ARG A 10 17.187 6.238 -10.338 1.00 0.00 H new ATOM 0 HH22 ARG A 10 18.000 5.440 -11.688 1.00 0.00 H new ATOM 148 N LEU A 11 19.843 -0.484 -7.801 1.00 0.00 N ATOM 149 CA LEU A 11 19.856 -1.727 -8.636 1.00 0.00 C ATOM 150 C LEU A 11 19.699 -2.998 -7.782 1.00 0.00 C ATOM 151 O LEU A 11 19.794 -4.088 -8.317 1.00 0.00 O ATOM 152 CB LEU A 11 21.198 -1.847 -9.432 1.00 0.00 C ATOM 153 CG LEU A 11 21.492 -0.687 -10.440 1.00 0.00 C ATOM 154 CD1 LEU A 11 20.322 -0.484 -11.429 1.00 0.00 C ATOM 155 CD2 LEU A 11 21.883 0.635 -9.745 1.00 0.00 C ATOM 0 H LEU A 11 20.612 -0.417 -7.134 1.00 0.00 H new ATOM 0 HA LEU A 11 19.011 -1.645 -9.319 1.00 0.00 H new ATOM 0 HB2 LEU A 11 22.020 -1.901 -8.718 1.00 0.00 H new ATOM 0 HB3 LEU A 11 21.191 -2.789 -9.981 1.00 0.00 H new ATOM 0 HG LEU A 11 22.365 -0.998 -11.014 1.00 0.00 H new ATOM 0 HD11 LEU A 11 20.561 0.330 -12.114 1.00 0.00 H new ATOM 0 HD12 LEU A 11 20.162 -1.401 -11.996 1.00 0.00 H new ATOM 0 HD13 LEU A 11 19.416 -0.237 -10.875 1.00 0.00 H new ATOM 0 HD21 LEU A 11 22.074 1.399 -10.498 1.00 0.00 H new ATOM 0 HD22 LEU A 11 21.069 0.960 -9.097 1.00 0.00 H new ATOM 0 HD23 LEU A 11 22.782 0.480 -9.149 1.00 0.00 H new ATOM 167 N MET A 12 19.466 -2.855 -6.498 1.00 0.00 N ATOM 168 CA MET A 12 19.309 -4.076 -5.637 1.00 0.00 C ATOM 169 C MET A 12 18.283 -3.826 -4.540 1.00 0.00 C ATOM 170 O MET A 12 17.686 -4.756 -4.032 1.00 0.00 O ATOM 171 CB MET A 12 20.695 -4.437 -5.030 1.00 0.00 C ATOM 172 CG MET A 12 20.611 -5.783 -4.273 1.00 0.00 C ATOM 173 SD MET A 12 22.136 -6.439 -3.547 1.00 0.00 S ATOM 174 CE MET A 12 21.962 -5.832 -1.850 1.00 0.00 C ATOM 0 H MET A 12 19.379 -1.962 -6.013 1.00 0.00 H new ATOM 0 HA MET A 12 18.949 -4.910 -6.239 1.00 0.00 H new ATOM 0 HB2 MET A 12 21.441 -4.502 -5.822 1.00 0.00 H new ATOM 0 HB3 MET A 12 21.019 -3.649 -4.351 1.00 0.00 H new ATOM 0 HG2 MET A 12 19.879 -5.672 -3.473 1.00 0.00 H new ATOM 0 HG3 MET A 12 20.219 -6.531 -4.962 1.00 0.00 H new ATOM 0 HE1 MET A 12 22.674 -5.025 -1.678 1.00 0.00 H new ATOM 0 HE2 MET A 12 20.948 -5.461 -1.698 1.00 0.00 H new ATOM 0 HE3 MET A 12 22.159 -6.645 -1.151 1.00 0.00 H new ATOM 184 N TYR A 13 18.111 -2.571 -4.217 1.00 0.00 N ATOM 185 CA TYR A 13 17.139 -2.153 -3.161 1.00 0.00 C ATOM 186 C TYR A 13 17.452 -2.921 -1.874 1.00 0.00 C ATOM 187 O TYR A 13 16.659 -3.666 -1.330 1.00 0.00 O ATOM 188 CB TYR A 13 15.716 -2.448 -3.691 1.00 0.00 C ATOM 189 CG TYR A 13 15.520 -1.712 -5.032 1.00 0.00 C ATOM 190 CD1 TYR A 13 15.769 -0.358 -5.134 1.00 0.00 C ATOM 191 CD2 TYR A 13 15.099 -2.394 -6.157 1.00 0.00 C ATOM 192 CE1 TYR A 13 15.602 0.305 -6.330 1.00 0.00 C ATOM 193 CE2 TYR A 13 14.931 -1.732 -7.356 1.00 0.00 C ATOM 194 CZ TYR A 13 15.181 -0.378 -7.450 1.00 0.00 C ATOM 195 OH TYR A 13 15.014 0.284 -8.648 1.00 0.00 O ATOM 0 H TYR A 13 18.616 -1.799 -4.652 1.00 0.00 H new ATOM 0 HA TYR A 13 17.210 -1.090 -2.933 1.00 0.00 H new ATOM 0 HB2 TYR A 13 15.579 -3.521 -3.826 1.00 0.00 H new ATOM 0 HB3 TYR A 13 14.969 -2.120 -2.968 1.00 0.00 H new ATOM 0 HD1 TYR A 13 16.099 0.189 -4.264 1.00 0.00 H new ATOM 0 HD2 TYR A 13 14.900 -3.454 -6.098 1.00 0.00 H new ATOM 0 HE1 TYR A 13 15.802 1.365 -6.390 1.00 0.00 H new ATOM 0 HE2 TYR A 13 14.601 -2.278 -8.228 1.00 0.00 H new ATOM 0 HH TYR A 13 15.891 0.502 -9.027 1.00 0.00 H new ATOM 205 N ASP A 14 18.662 -2.669 -1.453 1.00 0.00 N ATOM 206 CA ASP A 14 19.251 -3.274 -0.218 1.00 0.00 C ATOM 207 C ASP A 14 18.572 -2.722 1.052 1.00 0.00 C ATOM 208 O ASP A 14 18.979 -3.008 2.157 1.00 0.00 O ATOM 209 CB ASP A 14 20.759 -2.946 -0.229 1.00 0.00 C ATOM 210 CG ASP A 14 21.484 -3.574 0.980 1.00 0.00 C ATOM 211 OD1 ASP A 14 21.510 -4.793 1.033 1.00 0.00 O ATOM 212 OD2 ASP A 14 21.971 -2.801 1.788 1.00 0.00 O ATOM 0 H ASP A 14 19.298 -2.037 -1.939 1.00 0.00 H new ATOM 0 HA ASP A 14 19.093 -4.352 -0.208 1.00 0.00 H new ATOM 0 HB2 ASP A 14 21.205 -3.313 -1.153 1.00 0.00 H new ATOM 0 HB3 ASP A 14 20.897 -1.865 -0.216 1.00 0.00 H new ATOM 217 N CYS A 15 17.548 -1.939 0.847 1.00 0.00 N ATOM 218 CA CYS A 15 16.785 -1.324 1.968 1.00 0.00 C ATOM 219 C CYS A 15 15.854 -2.293 2.711 1.00 0.00 C ATOM 220 O CYS A 15 14.857 -2.743 2.174 1.00 0.00 O ATOM 221 CB CYS A 15 16.015 -0.186 1.367 1.00 0.00 C ATOM 222 SG CYS A 15 17.042 1.088 0.612 1.00 0.00 S ATOM 0 H CYS A 15 17.200 -1.694 -0.080 1.00 0.00 H new ATOM 0 HA CYS A 15 17.483 -0.996 2.738 1.00 0.00 H new ATOM 0 HB2 CYS A 15 15.334 -0.581 0.613 1.00 0.00 H new ATOM 0 HB3 CYS A 15 15.401 0.271 2.143 1.00 0.00 H new ATOM 227 N CYS A 16 16.230 -2.565 3.939 1.00 0.00 N ATOM 228 CA CYS A 16 15.470 -3.483 4.836 1.00 0.00 C ATOM 229 C CYS A 16 13.976 -3.154 4.803 1.00 0.00 C ATOM 230 O CYS A 16 13.130 -4.023 4.721 1.00 0.00 O ATOM 231 CB CYS A 16 15.928 -3.326 6.290 1.00 0.00 C ATOM 232 SG CYS A 16 17.664 -3.507 6.762 1.00 0.00 S ATOM 0 H CYS A 16 17.067 -2.170 4.368 1.00 0.00 H new ATOM 0 HA CYS A 16 15.653 -4.497 4.482 1.00 0.00 H new ATOM 0 HB2 CYS A 16 15.614 -2.334 6.615 1.00 0.00 H new ATOM 0 HB3 CYS A 16 15.363 -4.048 6.879 1.00 0.00 H new ATOM 0 HG CYS A 16 18.419 -3.307 5.723 1.00 0.00 H new ATOM 237 N THR A 17 13.745 -1.869 4.870 1.00 0.00 N ATOM 238 CA THR A 17 12.359 -1.322 4.865 1.00 0.00 C ATOM 239 C THR A 17 11.940 -0.572 3.583 1.00 0.00 C ATOM 240 O THR A 17 11.421 0.527 3.655 1.00 0.00 O ATOM 241 CB THR A 17 12.271 -0.431 6.153 1.00 0.00 C ATOM 242 OG1 THR A 17 10.963 0.128 6.191 1.00 0.00 O ATOM 243 CG2 THR A 17 13.235 0.776 6.111 1.00 0.00 C ATOM 0 H THR A 17 14.477 -1.161 4.929 1.00 0.00 H new ATOM 0 HA THR A 17 11.640 -2.141 4.872 1.00 0.00 H new ATOM 0 HB THR A 17 12.520 -1.061 7.007 1.00 0.00 H new ATOM 0 HG1 THR A 17 10.785 0.601 5.351 1.00 0.00 H new ATOM 0 HG21 THR A 17 13.131 1.357 7.027 1.00 0.00 H new ATOM 0 HG22 THR A 17 14.261 0.419 6.022 1.00 0.00 H new ATOM 0 HG23 THR A 17 12.994 1.405 5.254 1.00 0.00 H new ATOM 251 N GLY A 18 12.171 -1.175 2.440 1.00 0.00 N ATOM 252 CA GLY A 18 11.768 -0.490 1.163 1.00 0.00 C ATOM 253 C GLY A 18 12.706 -0.610 -0.040 1.00 0.00 C ATOM 254 O GLY A 18 13.387 -1.600 -0.222 1.00 0.00 O ATOM 0 H GLY A 18 12.610 -2.089 2.333 1.00 0.00 H new ATOM 0 HA2 GLY A 18 10.794 -0.879 0.868 1.00 0.00 H new ATOM 0 HA3 GLY A 18 11.635 0.570 1.379 1.00 0.00 H new ATOM 258 N SER A 19 12.677 0.446 -0.817 1.00 0.00 N ATOM 259 CA SER A 19 13.501 0.568 -2.062 1.00 0.00 C ATOM 260 C SER A 19 14.503 1.717 -1.912 1.00 0.00 C ATOM 261 O SER A 19 14.623 2.273 -0.838 1.00 0.00 O ATOM 262 CB SER A 19 12.551 0.823 -3.250 1.00 0.00 C ATOM 263 OG SER A 19 11.887 2.039 -2.929 1.00 0.00 O ATOM 0 H SER A 19 12.092 1.261 -0.631 1.00 0.00 H new ATOM 0 HA SER A 19 14.064 -0.349 -2.237 1.00 0.00 H new ATOM 0 HB2 SER A 19 13.102 0.909 -4.186 1.00 0.00 H new ATOM 0 HB3 SER A 19 11.841 0.005 -3.372 1.00 0.00 H new ATOM 0 HG SER A 19 11.261 2.269 -3.647 1.00 0.00 H new ATOM 269 N CYS A 20 15.181 2.036 -2.990 1.00 0.00 N ATOM 270 CA CYS A 20 16.190 3.132 -2.972 1.00 0.00 C ATOM 271 C CYS A 20 15.635 4.397 -3.630 1.00 0.00 C ATOM 272 O CYS A 20 14.721 4.332 -4.430 1.00 0.00 O ATOM 273 CB CYS A 20 17.418 2.609 -3.706 1.00 0.00 C ATOM 274 SG CYS A 20 18.938 3.584 -3.648 1.00 0.00 S ATOM 0 H CYS A 20 15.073 1.573 -3.893 1.00 0.00 H new ATOM 0 HA CYS A 20 16.448 3.411 -1.950 1.00 0.00 H new ATOM 0 HB2 CYS A 20 17.644 1.619 -3.310 1.00 0.00 H new ATOM 0 HB3 CYS A 20 17.147 2.479 -4.754 1.00 0.00 H new ATOM 279 N ARG A 21 16.217 5.512 -3.265 1.00 0.00 N ATOM 280 CA ARG A 21 15.792 6.835 -3.814 1.00 0.00 C ATOM 281 C ARG A 21 17.027 7.728 -3.982 1.00 0.00 C ATOM 282 O ARG A 21 17.346 8.537 -3.130 1.00 0.00 O ATOM 283 CB ARG A 21 14.789 7.522 -2.847 1.00 0.00 C ATOM 284 CG ARG A 21 13.523 6.666 -2.643 1.00 0.00 C ATOM 285 CD ARG A 21 12.581 7.395 -1.668 1.00 0.00 C ATOM 286 NE ARG A 21 13.307 7.580 -0.368 1.00 0.00 N ATOM 287 CZ ARG A 21 13.358 8.722 0.272 1.00 0.00 C ATOM 288 NH1 ARG A 21 12.765 9.791 -0.189 1.00 0.00 N ATOM 289 NH2 ARG A 21 14.028 8.754 1.392 1.00 0.00 N ATOM 0 H ARG A 21 16.985 5.561 -2.595 1.00 0.00 H new ATOM 0 HA ARG A 21 15.306 6.683 -4.778 1.00 0.00 H new ATOM 0 HB2 ARG A 21 15.271 7.696 -1.885 1.00 0.00 H new ATOM 0 HB3 ARG A 21 14.509 8.498 -3.244 1.00 0.00 H new ATOM 0 HG2 ARG A 21 13.023 6.499 -3.597 1.00 0.00 H new ATOM 0 HG3 ARG A 21 13.790 5.686 -2.248 1.00 0.00 H new ATOM 0 HD2 ARG A 21 12.282 8.360 -2.078 1.00 0.00 H new ATOM 0 HD3 ARG A 21 11.669 6.817 -1.516 1.00 0.00 H new ATOM 0 HE ARG A 21 13.785 6.776 0.038 1.00 0.00 H new ATOM 0 HH11 ARG A 21 12.247 9.748 -1.067 1.00 0.00 H new ATOM 0 HH12 ARG A 21 12.820 10.668 0.329 1.00 0.00 H new ATOM 0 HH21 ARG A 21 14.486 7.910 1.736 1.00 0.00 H new ATOM 0 HH22 ARG A 21 14.093 9.623 1.923 1.00 0.00 H new ATOM 303 N SER A 22 17.684 7.523 -5.096 1.00 0.00 N ATOM 304 CA SER A 22 18.920 8.295 -5.464 1.00 0.00 C ATOM 305 C SER A 22 20.099 8.046 -4.507 1.00 0.00 C ATOM 306 O SER A 22 21.099 8.735 -4.574 1.00 0.00 O ATOM 307 CB SER A 22 18.587 9.816 -5.490 1.00 0.00 C ATOM 308 OG SER A 22 17.546 9.919 -6.451 1.00 0.00 O ATOM 0 H SER A 22 17.408 6.830 -5.791 1.00 0.00 H new ATOM 0 HA SER A 22 19.233 7.946 -6.448 1.00 0.00 H new ATOM 0 HB2 SER A 22 18.265 10.172 -4.511 1.00 0.00 H new ATOM 0 HB3 SER A 22 19.455 10.411 -5.775 1.00 0.00 H new ATOM 0 HG SER A 22 17.268 10.855 -6.533 1.00 0.00 H new ATOM 314 N GLY A 23 19.944 7.068 -3.648 1.00 0.00 N ATOM 315 CA GLY A 23 21.016 6.719 -2.663 1.00 0.00 C ATOM 316 C GLY A 23 20.491 6.648 -1.222 1.00 0.00 C ATOM 317 O GLY A 23 21.211 6.241 -0.332 1.00 0.00 O ATOM 0 H GLY A 23 19.107 6.488 -3.587 1.00 0.00 H new ATOM 0 HA2 GLY A 23 21.455 5.759 -2.934 1.00 0.00 H new ATOM 0 HA3 GLY A 23 21.812 7.461 -2.720 1.00 0.00 H new ATOM 321 N LYS A 24 19.257 7.046 -1.036 1.00 0.00 N ATOM 322 CA LYS A 24 18.621 7.025 0.322 1.00 0.00 C ATOM 323 C LYS A 24 17.404 6.103 0.202 1.00 0.00 C ATOM 324 O LYS A 24 16.679 6.209 -0.765 1.00 0.00 O ATOM 325 CB LYS A 24 18.174 8.444 0.703 1.00 0.00 C ATOM 326 CG LYS A 24 19.404 9.380 0.745 1.00 0.00 C ATOM 327 CD LYS A 24 19.049 10.831 1.185 1.00 0.00 C ATOM 328 CE LYS A 24 18.099 11.570 0.203 1.00 0.00 C ATOM 329 NZ LYS A 24 16.750 10.938 0.142 1.00 0.00 N ATOM 0 H LYS A 24 18.651 7.391 -1.780 1.00 0.00 H new ATOM 0 HA LYS A 24 19.311 6.675 1.089 1.00 0.00 H new ATOM 0 HB2 LYS A 24 17.447 8.814 -0.020 1.00 0.00 H new ATOM 0 HB3 LYS A 24 17.680 8.432 1.674 1.00 0.00 H new ATOM 0 HG2 LYS A 24 20.144 8.969 1.432 1.00 0.00 H new ATOM 0 HG3 LYS A 24 19.866 9.408 -0.242 1.00 0.00 H new ATOM 0 HD2 LYS A 24 18.584 10.798 2.170 1.00 0.00 H new ATOM 0 HD3 LYS A 24 19.970 11.405 1.286 1.00 0.00 H new ATOM 0 HE2 LYS A 24 17.997 12.610 0.512 1.00 0.00 H new ATOM 0 HE3 LYS A 24 18.541 11.575 -0.793 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 16.022 11.678 0.080 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 16.692 10.324 -0.695 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 16.594 10.370 0.999 1.00 0.00 H new ATOM 343 N CYS A 25 17.182 5.233 1.155 1.00 0.00 N ATOM 344 CA CYS A 25 16.009 4.323 1.047 1.00 0.00 C ATOM 345 C CYS A 25 14.639 4.997 1.029 1.00 0.00 C ATOM 346 O CYS A 25 14.260 5.734 1.916 1.00 0.00 O ATOM 347 CB CYS A 25 16.075 3.333 2.194 1.00 0.00 C ATOM 348 SG CYS A 25 17.509 2.237 2.203 1.00 0.00 S ATOM 0 H CYS A 25 17.755 5.116 1.991 1.00 0.00 H new ATOM 0 HA CYS A 25 16.087 3.845 0.071 1.00 0.00 H new ATOM 0 HB2 CYS A 25 16.061 3.890 3.131 1.00 0.00 H new ATOM 0 HB3 CYS A 25 15.173 2.721 2.173 1.00 0.00 H new