USER MOD reduce.3.24.130724 H: found=0, std=0, add=142, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 142 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 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 CYS SG : rot -55:sc= 0.54 USER MOD Single : A 2 CYS SG : rot 180:sc= -1.56! USER MOD Single : A 7 SER OG : rot 164:sc= 0.137 USER MOD Single : A 14 ASN : amide:sc= -0.621 K(o=-0.62,f=-2.5) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 CYS SG : rot 66:sc= -1.66 USER MOD Single : A 20 LYS NZ :NH3+ 162:sc= -0.0358 (180deg=-0.465) USER MOD Single : A 27 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 14.574 -7.751 2.756 1.00 0.00 N ATOM 2 CA CYS A 1 15.511 -7.060 1.824 1.00 0.00 C ATOM 3 C CYS A 1 14.735 -6.542 0.614 1.00 0.00 C ATOM 4 O CYS A 1 14.543 -7.262 -0.366 1.00 0.00 O ATOM 5 CB CYS A 1 16.588 -8.048 1.364 1.00 0.00 C ATOM 6 SG CYS A 1 17.054 -7.694 -0.356 1.00 0.00 S ATOM 0 H1 CYS A 1 15.101 -8.104 3.580 1.00 0.00 H new ATOM 0 H2 CYS A 1 13.844 -7.082 3.073 1.00 0.00 H new ATOM 0 H3 CYS A 1 14.123 -8.550 2.266 1.00 0.00 H new ATOM 0 HA CYS A 1 15.984 -6.221 2.334 1.00 0.00 H new ATOM 0 HB2 CYS A 1 17.463 -7.973 2.010 1.00 0.00 H new ATOM 0 HB3 CYS A 1 16.217 -9.069 1.447 1.00 0.00 H new ATOM 0 HG CYS A 1 15.990 -7.699 -1.104 1.00 0.00 H new ATOM 13 N CYS A 2 14.290 -5.290 0.688 1.00 0.00 N ATOM 14 CA CYS A 2 13.540 -4.693 -0.411 1.00 0.00 C ATOM 15 C CYS A 2 14.493 -4.182 -1.489 1.00 0.00 C ATOM 16 O CYS A 2 14.302 -4.444 -2.676 1.00 0.00 O ATOM 17 CB CYS A 2 12.674 -3.541 0.111 1.00 0.00 C ATOM 18 SG CYS A 2 13.482 -1.958 -0.239 1.00 0.00 S ATOM 0 H CYS A 2 14.434 -4.675 1.489 1.00 0.00 H new ATOM 0 HA CYS A 2 12.894 -5.455 -0.848 1.00 0.00 H new ATOM 0 HB2 CYS A 2 11.692 -3.570 -0.360 1.00 0.00 H new ATOM 0 HB3 CYS A 2 12.516 -3.650 1.184 1.00 0.00 H new ATOM 0 HG CYS A 2 12.742 -0.986 0.204 1.00 0.00 H new ATOM 23 N ILE A 3 15.521 -3.456 -1.061 1.00 0.00 N ATOM 24 CA ILE A 3 16.504 -2.914 -1.991 1.00 0.00 C ATOM 25 C ILE A 3 17.725 -3.824 -2.055 1.00 0.00 C ATOM 26 O ILE A 3 18.637 -3.606 -2.853 1.00 0.00 O ATOM 27 CB ILE A 3 16.927 -1.514 -1.543 1.00 0.00 C ATOM 28 CG1 ILE A 3 17.719 -0.836 -2.661 1.00 0.00 C ATOM 29 CG2 ILE A 3 17.805 -1.621 -0.294 1.00 0.00 C ATOM 30 CD1 ILE A 3 16.797 -0.575 -3.854 1.00 0.00 C ATOM 0 H ILE A 3 15.694 -3.231 -0.081 1.00 0.00 H new ATOM 0 HA ILE A 3 16.054 -2.854 -2.982 1.00 0.00 H new ATOM 0 HB ILE A 3 16.039 -0.924 -1.316 1.00 0.00 H new ATOM 0 HG12 ILE A 3 18.143 0.102 -2.303 1.00 0.00 H new ATOM 0 HG13 ILE A 3 18.554 -1.468 -2.964 1.00 0.00 H new ATOM 0 HG21 ILE A 3 18.107 -0.623 0.025 1.00 0.00 H new ATOM 0 HG22 ILE A 3 17.243 -2.104 0.506 1.00 0.00 H new ATOM 0 HG23 ILE A 3 18.692 -2.212 -0.522 1.00 0.00 H new ATOM 0 HD11 ILE A 3 17.362 -0.092 -4.651 1.00 0.00 H new ATOM 0 HD12 ILE A 3 16.394 -1.521 -4.217 1.00 0.00 H new ATOM 0 HD13 ILE A 3 15.977 0.074 -3.545 1.00 0.00 H new ATOM 54 N GLY A 5 20.092 -3.942 -0.220 1.00 0.00 N ATOM 55 CA GLY A 5 21.290 -3.165 0.081 1.00 0.00 C ATOM 56 C GLY A 5 21.445 -2.966 1.586 1.00 0.00 C ATOM 57 O GLY A 5 21.043 -3.817 2.378 1.00 0.00 O ATOM 0 HA2 GLY A 5 22.168 -3.675 -0.315 1.00 0.00 H new ATOM 0 HA3 GLY A 5 21.234 -2.196 -0.414 1.00 0.00 H new ATOM 61 N GLU A 6 22.029 -1.836 1.976 1.00 0.00 N ATOM 62 CA GLU A 6 22.227 -1.539 3.386 1.00 0.00 C ATOM 63 C GLU A 6 21.293 -0.421 3.820 1.00 0.00 C ATOM 64 O GLU A 6 21.185 -0.111 5.007 1.00 0.00 O ATOM 65 CB GLU A 6 23.677 -1.125 3.637 1.00 0.00 C ATOM 66 CG GLU A 6 23.965 0.197 2.918 1.00 0.00 C ATOM 67 CD GLU A 6 25.407 0.624 3.169 1.00 0.00 C ATOM 68 OE1 GLU A 6 25.897 0.376 4.259 1.00 0.00 O ATOM 69 OE2 GLU A 6 26.002 1.191 2.267 1.00 0.00 O1- ATOM 0 H GLU A 6 22.370 -1.117 1.338 1.00 0.00 H new ATOM 0 HA GLU A 6 22.006 -2.435 3.966 1.00 0.00 H new ATOM 0 HB2 GLU A 6 23.855 -1.015 4.707 1.00 0.00 H new ATOM 0 HB3 GLU A 6 24.354 -1.900 3.279 1.00 0.00 H new ATOM 0 HG2 GLU A 6 23.792 0.084 1.848 1.00 0.00 H new ATOM 0 HG3 GLU A 6 23.282 0.969 3.272 1.00 0.00 H new ATOM 76 N SER A 7 20.619 0.181 2.849 1.00 0.00 N ATOM 77 CA SER A 7 19.694 1.264 3.143 1.00 0.00 C ATOM 78 C SER A 7 18.284 0.908 2.683 1.00 0.00 C ATOM 79 O SER A 7 17.784 1.450 1.698 1.00 0.00 O ATOM 80 CB SER A 7 20.150 2.552 2.456 1.00 0.00 C ATOM 81 OG SER A 7 21.486 2.844 2.844 1.00 0.00 O ATOM 0 H SER A 7 20.695 -0.060 1.861 1.00 0.00 H new ATOM 0 HA SER A 7 19.683 1.418 4.222 1.00 0.00 H new ATOM 0 HB2 SER A 7 20.090 2.441 1.373 1.00 0.00 H new ATOM 0 HB3 SER A 7 19.491 3.376 2.729 1.00 0.00 H new ATOM 0 HG SER A 7 21.868 3.506 2.230 1.00 0.00 H new ATOM 87 N PRO A 8 17.645 0.009 3.379 1.00 0.00 N ATOM 88 CA PRO A 8 16.260 -0.439 3.047 1.00 0.00 C ATOM 89 C PRO A 8 15.298 0.731 2.862 1.00 0.00 C ATOM 90 O PRO A 8 15.679 1.788 2.359 1.00 0.00 O ATOM 91 CB PRO A 8 15.850 -1.292 4.248 1.00 0.00 C ATOM 92 CG PRO A 8 17.126 -1.747 4.873 1.00 0.00 C ATOM 93 CD PRO A 8 18.176 -0.681 4.564 1.00 0.00 C ATOM 0 HA PRO A 8 16.229 -0.981 2.102 1.00 0.00 H new ATOM 0 HB2 PRO A 8 15.253 -0.714 4.953 1.00 0.00 H new ATOM 0 HB3 PRO A 8 15.242 -2.141 3.936 1.00 0.00 H new ATOM 0 HG2 PRO A 8 17.006 -1.871 5.949 1.00 0.00 H new ATOM 0 HG3 PRO A 8 17.429 -2.715 4.473 1.00 0.00 H new ATOM 0 HD2 PRO A 8 18.306 0.005 5.401 1.00 0.00 H new ATOM 0 HD3 PRO A 8 19.150 -1.127 4.363 1.00 0.00 H new ATOM 101 N GLY A 9 14.050 0.532 3.270 1.00 0.00 N ATOM 102 CA GLY A 9 13.040 1.578 3.143 1.00 0.00 C ATOM 103 C GLY A 9 12.453 1.597 1.737 1.00 0.00 C ATOM 104 O GLY A 9 11.825 2.574 1.329 1.00 0.00 O ATOM 0 H GLY A 9 13.714 -0.336 3.688 1.00 0.00 H new ATOM 0 HA2 GLY A 9 12.246 1.413 3.871 1.00 0.00 H new ATOM 0 HA3 GLY A 9 13.484 2.547 3.370 1.00 0.00 H new ATOM 117 N ALA A 11 13.881 2.048 -0.816 1.00 0.00 N ATOM 118 CA ALA A 11 14.822 2.782 -1.649 1.00 0.00 C ATOM 119 C ALA A 11 14.352 2.814 -3.098 1.00 0.00 C ATOM 120 O ALA A 11 15.057 2.369 -4.002 1.00 0.00 O ATOM 121 CB ALA A 11 16.198 2.128 -1.573 1.00 0.00 C ATOM 0 HA ALA A 11 14.881 3.806 -1.280 1.00 0.00 H new ATOM 0 HB1 ALA A 11 16.899 2.681 -2.198 1.00 0.00 H new ATOM 0 HB2 ALA A 11 16.548 2.136 -0.541 1.00 0.00 H new ATOM 0 HB3 ALA A 11 16.132 1.099 -1.926 1.00 0.00 H new ATOM 127 N PRO A 12 13.178 3.337 -3.323 1.00 0.00 N ATOM 128 CA PRO A 12 12.580 3.442 -4.687 1.00 0.00 C ATOM 129 C PRO A 12 13.437 4.296 -5.615 1.00 0.00 C ATOM 130 O PRO A 12 13.126 4.455 -6.795 1.00 0.00 O ATOM 131 CB PRO A 12 11.218 4.104 -4.452 1.00 0.00 C ATOM 132 CG PRO A 12 10.943 3.975 -2.989 1.00 0.00 C ATOM 133 CD PRO A 12 12.290 3.882 -2.291 1.00 0.00 C ATOM 0 HA PRO A 12 12.502 2.468 -5.171 1.00 0.00 H new ATOM 0 HB2 PRO A 12 11.236 5.151 -4.755 1.00 0.00 H new ATOM 0 HB3 PRO A 12 10.441 3.616 -5.039 1.00 0.00 H new ATOM 0 HG2 PRO A 12 10.379 4.834 -2.625 1.00 0.00 H new ATOM 0 HG3 PRO A 12 10.341 3.089 -2.786 1.00 0.00 H new ATOM 0 HD2 PRO A 12 12.630 4.858 -1.945 1.00 0.00 H new ATOM 0 HD3 PRO A 12 12.245 3.232 -1.417 1.00 0.00 H new ATOM 153 N ASN A 14 16.522 6.003 -3.710 1.00 0.00 N ATOM 154 CA ASN A 14 17.312 6.707 -2.709 1.00 0.00 C ATOM 155 C ASN A 14 18.586 5.934 -2.384 1.00 0.00 C ATOM 156 O ASN A 14 19.488 6.452 -1.725 1.00 0.00 O ATOM 157 CB ASN A 14 16.488 6.891 -1.435 1.00 0.00 C ATOM 158 CG ASN A 14 17.262 7.732 -0.427 1.00 0.00 C ATOM 159 OD1 ASN A 14 17.821 8.769 -0.781 1.00 0.00 O ATOM 160 ND2 ASN A 14 17.329 7.344 0.817 1.00 0.00 N ATOM 0 HA ASN A 14 17.588 7.682 -3.112 1.00 0.00 H new ATOM 0 HB2 ASN A 14 15.540 7.375 -1.672 1.00 0.00 H new ATOM 0 HB3 ASN A 14 16.250 5.919 -1.003 1.00 0.00 H new ATOM 0 HD21 ASN A 14 17.846 7.901 1.498 1.00 0.00 H new ATOM 0 HD22 ASN A 14 16.865 6.484 1.109 1.00 0.00 H new ATOM 167 N ASP A 15 18.649 4.688 -2.843 1.00 0.00 N ATOM 168 CA ASP A 15 19.814 3.850 -2.587 1.00 0.00 C ATOM 169 C ASP A 15 19.912 2.738 -3.626 1.00 0.00 C ATOM 170 O ASP A 15 18.984 2.521 -4.404 1.00 0.00 O ATOM 171 CB ASP A 15 19.712 3.240 -1.187 1.00 0.00 C ATOM 172 CG ASP A 15 19.811 4.339 -0.134 1.00 0.00 C ATOM 173 OD1 ASP A 15 18.854 5.084 0.007 1.00 0.00 O ATOM 174 OD2 ASP A 15 20.839 4.418 0.516 1.00 0.00 O1- ATOM 0 H ASP A 15 17.914 4.240 -3.389 1.00 0.00 H new ATOM 0 HA ASP A 15 20.710 4.468 -2.652 1.00 0.00 H new ATOM 0 HB2 ASP A 15 18.767 2.707 -1.081 1.00 0.00 H new ATOM 0 HB3 ASP A 15 20.508 2.510 -1.040 1.00 0.00 H new ATOM 179 N TYR A 16 21.044 2.040 -3.630 1.00 0.00 N ATOM 180 CA TYR A 16 21.263 0.947 -4.575 1.00 0.00 C ATOM 181 C TYR A 16 21.613 1.490 -5.955 1.00 0.00 C ATOM 182 O TYR A 16 22.786 1.589 -6.316 1.00 0.00 O ATOM 183 CB TYR A 16 20.008 0.079 -4.670 1.00 0.00 C ATOM 184 CG TYR A 16 20.289 -1.124 -5.537 1.00 0.00 C ATOM 185 CD1 TYR A 16 20.859 -2.274 -4.978 1.00 0.00 C ATOM 186 CD2 TYR A 16 19.972 -1.092 -6.901 1.00 0.00 C ATOM 187 CE1 TYR A 16 21.114 -3.390 -5.782 1.00 0.00 C ATOM 188 CE2 TYR A 16 20.228 -2.209 -7.705 1.00 0.00 C ATOM 189 CZ TYR A 16 20.797 -3.358 -7.145 1.00 0.00 C ATOM 190 OH TYR A 16 21.048 -4.460 -7.938 1.00 0.00 O ATOM 0 H TYR A 16 21.822 2.210 -2.992 1.00 0.00 H new ATOM 0 HA TYR A 16 22.096 0.344 -4.214 1.00 0.00 H new ATOM 0 HB2 TYR A 16 19.699 -0.241 -3.675 1.00 0.00 H new ATOM 0 HB3 TYR A 16 19.184 0.657 -5.089 1.00 0.00 H new ATOM 0 HD1 TYR A 16 21.102 -2.300 -3.926 1.00 0.00 H new ATOM 0 HD2 TYR A 16 19.530 -0.206 -7.332 1.00 0.00 H new ATOM 0 HE1 TYR A 16 21.556 -4.276 -5.351 1.00 0.00 H new ATOM 0 HE2 TYR A 16 19.986 -2.184 -8.757 1.00 0.00 H new ATOM 0 HH TYR A 16 20.768 -4.272 -8.858 1.00 0.00 H new ATOM 200 N LYS A 17 20.588 1.839 -6.726 1.00 0.00 N ATOM 201 CA LYS A 17 20.801 2.367 -8.065 1.00 0.00 C ATOM 202 C LYS A 17 20.242 3.781 -8.179 1.00 0.00 C ATOM 203 O LYS A 17 19.756 4.184 -9.235 1.00 0.00 O ATOM 204 CB LYS A 17 20.130 1.458 -9.098 1.00 0.00 C ATOM 205 CG LYS A 17 20.812 1.635 -10.453 1.00 0.00 C ATOM 206 CD LYS A 17 20.242 0.620 -11.446 1.00 0.00 C ATOM 207 CE LYS A 17 20.922 0.796 -12.804 1.00 0.00 C ATOM 208 NZ LYS A 17 20.383 -0.208 -13.764 1.00 0.00 N1+ ATOM 0 H LYS A 17 19.609 1.766 -6.448 1.00 0.00 H new ATOM 0 HA LYS A 17 21.873 2.400 -8.257 1.00 0.00 H new ATOM 0 HB2 LYS A 17 20.195 0.418 -8.779 1.00 0.00 H new ATOM 0 HB3 LYS A 17 19.070 1.701 -9.178 1.00 0.00 H new ATOM 0 HG2 LYS A 17 20.655 2.649 -10.822 1.00 0.00 H new ATOM 0 HG3 LYS A 17 21.888 1.496 -10.352 1.00 0.00 H new ATOM 0 HD2 LYS A 17 20.400 -0.393 -11.077 1.00 0.00 H new ATOM 0 HD3 LYS A 17 19.165 0.759 -11.546 1.00 0.00 H new ATOM 0 HE2 LYS A 17 20.750 1.804 -13.181 1.00 0.00 H new ATOM 0 HE3 LYS A 17 22.000 0.674 -12.701 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 20.846 -0.088 -14.688 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 20.569 -1.166 -13.405 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 19.358 -0.071 -13.870 1.00 0.00 H new ATOM 222 N CYS A 18 20.311 4.531 -7.082 1.00 0.00 N ATOM 223 CA CYS A 18 19.808 5.900 -7.078 1.00 0.00 C ATOM 224 C CYS A 18 20.925 6.877 -6.721 1.00 0.00 C ATOM 225 O CYS A 18 21.818 6.554 -5.937 1.00 0.00 O ATOM 226 CB CYS A 18 18.669 6.040 -6.069 1.00 0.00 C ATOM 227 SG CYS A 18 17.845 4.442 -5.852 1.00 0.00 S ATOM 0 H CYS A 18 20.705 4.218 -6.195 1.00 0.00 H new ATOM 0 HA CYS A 18 19.437 6.132 -8.076 1.00 0.00 H new ATOM 0 HB2 CYS A 18 19.058 6.392 -5.114 1.00 0.00 H new ATOM 0 HB3 CYS A 18 17.953 6.785 -6.416 1.00 0.00 H new ATOM 0 HG CYS A 18 18.668 3.601 -5.300 1.00 0.00 H new ATOM 244 N LYS A 20 21.192 8.704 -4.731 1.00 0.00 N ATOM 245 CA LYS A 20 21.324 8.754 -3.278 1.00 0.00 C ATOM 246 C LYS A 20 21.562 7.357 -2.712 1.00 0.00 C ATOM 247 O LYS A 20 21.102 6.363 -3.274 1.00 0.00 O ATOM 248 CB LYS A 20 20.060 9.352 -2.658 1.00 0.00 C ATOM 249 CG LYS A 20 19.944 10.825 -3.057 1.00 0.00 C ATOM 250 CD LYS A 20 18.680 11.425 -2.438 1.00 0.00 C ATOM 251 CE LYS A 20 18.604 12.916 -2.774 1.00 0.00 C ATOM 252 NZ LYS A 20 18.484 13.087 -4.250 1.00 0.00 N1+ ATOM 0 HA LYS A 20 22.180 9.383 -3.032 1.00 0.00 H new ATOM 0 HB2 LYS A 20 19.181 8.802 -2.996 1.00 0.00 H new ATOM 0 HB3 LYS A 20 20.096 9.260 -1.572 1.00 0.00 H new ATOM 0 HG2 LYS A 20 20.823 11.374 -2.719 1.00 0.00 H new ATOM 0 HG3 LYS A 20 19.909 10.917 -4.143 1.00 0.00 H new ATOM 0 HD2 LYS A 20 17.797 10.911 -2.818 1.00 0.00 H new ATOM 0 HD3 LYS A 20 18.690 11.285 -1.357 1.00 0.00 H new ATOM 0 HE2 LYS A 20 17.748 13.369 -2.274 1.00 0.00 H new ATOM 0 HE3 LYS A 20 19.494 13.428 -2.409 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 18.132 14.042 -4.461 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 19.417 12.956 -4.692 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 17.820 12.382 -4.628 1.00 0.00 H new ATOM 266 N GLY A 21 22.282 7.290 -1.598 1.00 0.00 N ATOM 267 CA GLY A 21 22.576 6.009 -0.965 1.00 0.00 C ATOM 268 C GLY A 21 24.076 5.839 -0.757 1.00 0.00 C ATOM 269 O GLY A 21 24.881 6.547 -1.360 1.00 0.00 O ATOM 0 H GLY A 21 22.671 8.101 -1.117 1.00 0.00 H new ATOM 0 HA2 GLY A 21 22.062 5.946 -0.006 1.00 0.00 H new ATOM 0 HA3 GLY A 21 22.196 5.197 -1.584 1.00 0.00 H new ATOM 273 N ARG A 22 24.446 4.897 0.105 1.00 0.00 N ATOM 274 CA ARG A 22 25.853 4.644 0.390 1.00 0.00 C ATOM 275 C ARG A 22 26.178 3.165 0.225 1.00 0.00 C ATOM 276 O ARG A 22 25.328 2.303 0.451 1.00 0.00 O ATOM 277 CB ARG A 22 26.180 5.082 1.819 1.00 0.00 C ATOM 278 CG ARG A 22 26.073 6.603 1.921 1.00 0.00 C ATOM 279 CD ARG A 22 26.356 7.041 3.359 1.00 0.00 C ATOM 280 NE ARG A 22 26.213 8.486 3.481 1.00 0.00 N ATOM 281 CZ ARG A 22 27.224 9.305 3.207 1.00 0.00 C ATOM 282 NH1 ARG A 22 28.369 8.820 2.815 1.00 0.00 N1+ ATOM 283 NH2 ARG A 22 27.069 10.594 3.329 1.00 0.00 N ATOM 0 H ARG A 22 23.795 4.300 0.615 1.00 0.00 H new ATOM 0 HA ARG A 22 26.455 5.216 -0.315 1.00 0.00 H new ATOM 0 HB2 ARG A 22 25.493 4.610 2.522 1.00 0.00 H new ATOM 0 HB3 ARG A 22 27.185 4.758 2.089 1.00 0.00 H new ATOM 0 HG2 ARG A 22 26.782 7.074 1.240 1.00 0.00 H new ATOM 0 HG3 ARG A 22 25.077 6.929 1.620 1.00 0.00 H new ATOM 0 HD2 ARG A 22 25.669 6.541 4.041 1.00 0.00 H new ATOM 0 HD3 ARG A 22 27.364 6.742 3.646 1.00 0.00 H new ATOM 0 HE ARG A 22 25.320 8.877 3.782 1.00 0.00 H new ATOM 0 HH11 ARG A 22 28.490 7.812 2.718 1.00 0.00 H new ATOM 0 HH12 ARG A 22 29.144 9.449 2.605 1.00 0.00 H new ATOM 0 HH21 ARG A 22 26.173 10.973 3.634 1.00 0.00 H new ATOM 0 HH22 ARG A 22 27.844 11.223 3.119 1.00 0.00 H new ATOM 297 N GLY A 23 27.413 2.875 -0.168 1.00 0.00 N ATOM 298 CA GLY A 23 27.841 1.494 -0.356 1.00 0.00 C ATOM 299 C GLY A 23 28.305 1.257 -1.790 1.00 0.00 C ATOM 300 O GLY A 23 29.378 1.706 -2.190 1.00 0.00 O ATOM 0 H GLY A 23 28.131 3.573 -0.362 1.00 0.00 H new ATOM 0 HA2 GLY A 23 28.651 1.263 0.335 1.00 0.00 H new ATOM 0 HA3 GLY A 23 27.018 0.819 -0.120 1.00 0.00 H new ATOM 304 N PRO A 24 27.514 0.560 -2.562 1.00 0.00 N ATOM 305 CA PRO A 24 27.837 0.252 -3.986 1.00 0.00 C ATOM 306 C PRO A 24 28.141 1.513 -4.790 1.00 0.00 C ATOM 307 O PRO A 24 28.983 1.501 -5.688 1.00 0.00 O ATOM 308 CB PRO A 24 26.575 -0.440 -4.509 1.00 0.00 C ATOM 309 CG PRO A 24 25.884 -0.970 -3.297 1.00 0.00 C ATOM 310 CD PRO A 24 26.221 -0.011 -2.159 1.00 0.00 C ATOM 0 HA PRO A 24 28.731 -0.365 -4.077 1.00 0.00 H new ATOM 0 HB2 PRO A 24 25.938 0.260 -5.050 1.00 0.00 H new ATOM 0 HB3 PRO A 24 26.826 -1.244 -5.202 1.00 0.00 H new ATOM 0 HG2 PRO A 24 24.807 -1.023 -3.455 1.00 0.00 H new ATOM 0 HG3 PRO A 24 26.222 -1.980 -3.067 1.00 0.00 H new ATOM 0 HD2 PRO A 24 25.459 0.761 -2.046 1.00 0.00 H new ATOM 0 HD3 PRO A 24 26.292 -0.531 -1.204 1.00 0.00 H new ATOM 318 N GLY A 25 27.451 2.599 -4.460 1.00 0.00 N ATOM 319 CA GLY A 25 27.656 3.864 -5.157 1.00 0.00 C ATOM 320 C GLY A 25 26.777 3.954 -6.398 1.00 0.00 C ATOM 321 O GLY A 25 26.944 4.851 -7.225 1.00 0.00 O ATOM 0 H GLY A 25 26.750 2.630 -3.720 1.00 0.00 H new ATOM 0 HA2 GLY A 25 27.430 4.693 -4.486 1.00 0.00 H new ATOM 0 HA3 GLY A 25 28.704 3.961 -5.442 1.00 0.00 H new ATOM 325 N GLY A 26 25.839 3.021 -6.522 1.00 0.00 N ATOM 326 CA GLY A 26 24.938 3.007 -7.668 1.00 0.00 C ATOM 327 C GLY A 26 24.082 4.268 -7.698 1.00 0.00 C ATOM 328 O GLY A 26 23.756 4.834 -6.655 1.00 0.00 O ATOM 0 H GLY A 26 25.684 2.271 -5.849 1.00 0.00 H new ATOM 0 HA2 GLY A 26 25.515 2.932 -8.589 1.00 0.00 H new ATOM 0 HA3 GLY A 26 24.296 2.127 -7.621 1.00 0.00 H new ATOM 332 N CYS A 27 23.723 4.705 -8.900 1.00 0.00 N ATOM 333 CA CYS A 27 22.903 5.900 -9.053 1.00 0.00 C ATOM 334 C CYS A 27 21.647 5.587 -9.858 1.00 0.00 C ATOM 335 O CYS A 27 21.555 4.538 -10.497 1.00 0.00 O ATOM 336 CB CYS A 27 23.703 6.997 -9.757 1.00 0.00 C ATOM 337 SG CYS A 27 22.875 8.589 -9.518 1.00 0.00 S ATOM 0 H CYS A 27 23.985 4.253 -9.776 1.00 0.00 H new ATOM 0 HA CYS A 27 22.609 6.246 -8.062 1.00 0.00 H new ATOM 0 HB2 CYS A 27 24.716 7.038 -9.357 1.00 0.00 H new ATOM 0 HB3 CYS A 27 23.789 6.775 -10.821 1.00 0.00 H new ATOM 0 HG CYS A 27 23.553 9.525 -10.113 1.00 0.00 H new