USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 201 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 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ -171:sc= -0.012 (180deg=-0.116) USER MOD Single : A 11 HIS : no HD1:sc= -0.0278 X(o=-0.028,f=0) USER MOD Single : A 12 ASN : amide:sc=-0.00197 X(o=-0.002,f=-0.002) USER MOD Single : A 14 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 31 N CYS A 3 -1.716 1.210 -5.392 1.00 72.33 N ATOM 32 CA CYS A 3 -1.529 2.146 -6.494 1.00 43.33 C ATOM 33 C CYS A 3 -2.872 2.571 -7.080 1.00 43.21 C ATOM 34 O CYS A 3 -3.869 1.859 -6.956 1.00 42.34 O ATOM 35 CB CYS A 3 -0.659 1.517 -7.584 1.00 55.12 C ATOM 36 SG CYS A 3 -1.398 0.048 -8.368 1.00 33.24 S ATOM 0 HA CYS A 3 -1.026 3.031 -6.105 1.00 43.33 H new ATOM 0 HB2 CYS A 3 -0.460 2.265 -8.352 1.00 55.12 H new ATOM 0 HB3 CYS A 3 0.303 1.240 -7.152 1.00 55.12 H new ATOM 41 N ALA A 4 -2.890 3.734 -7.722 1.00 13.20 N ATOM 42 CA ALA A 4 -4.109 4.253 -8.331 1.00 44.14 C ATOM 43 C ALA A 4 -4.286 3.716 -9.747 1.00 41.44 C ATOM 44 O ALA A 4 -3.332 3.249 -10.367 1.00 21.54 O ATOM 45 CB ALA A 4 -4.089 5.774 -8.340 1.00 44.33 C ATOM 0 H ALA A 4 -2.074 4.335 -7.834 1.00 13.20 H new ATOM 0 HA ALA A 4 -4.956 3.916 -7.734 1.00 44.14 H new ATOM 0 HB1 ALA A 4 -5.005 6.147 -8.798 1.00 44.33 H new ATOM 0 HB2 ALA A 4 -4.018 6.143 -7.317 1.00 44.33 H new ATOM 0 HB3 ALA A 4 -3.229 6.123 -8.912 1.00 44.33 H new ATOM 51 N GLU A 5 -5.514 3.786 -10.252 1.00 12.14 N ATOM 52 CA GLU A 5 -5.815 3.305 -11.595 1.00 52.13 C ATOM 53 C GLU A 5 -6.192 4.462 -12.516 1.00 43.43 C ATOM 54 O GLU A 5 -6.393 5.590 -12.065 1.00 3.31 O ATOM 55 CB GLU A 5 -6.953 2.282 -11.551 1.00 55.21 C ATOM 56 CG GLU A 5 -6.517 0.906 -11.077 1.00 31.41 C ATOM 57 CD GLU A 5 -6.176 0.880 -9.600 1.00 24.33 C ATOM 58 OE1 GLU A 5 -7.114 0.862 -8.776 1.00 0.02 O ATOM 59 OE2 GLU A 5 -4.973 0.876 -9.269 1.00 15.22 O1- ATOM 0 H GLU A 5 -6.315 4.171 -9.752 1.00 12.14 H new ATOM 0 HA GLU A 5 -4.920 2.826 -11.991 1.00 52.13 H new ATOM 0 HB2 GLU A 5 -7.738 2.652 -10.891 1.00 55.21 H new ATOM 0 HB3 GLU A 5 -7.389 2.193 -12.546 1.00 55.21 H new ATOM 0 HG2 GLU A 5 -7.313 0.188 -11.275 1.00 31.41 H new ATOM 0 HG3 GLU A 5 -5.648 0.586 -11.652 1.00 31.41 H new ATOM 66 N LYS A 6 -6.285 4.175 -13.810 1.00 53.43 N ATOM 67 CA LYS A 6 -6.639 5.189 -14.796 1.00 22.21 C ATOM 68 C LYS A 6 -7.933 5.897 -14.409 1.00 10.44 C ATOM 69 O LYS A 6 -8.976 5.262 -14.252 1.00 72.14 O ATOM 70 CB LYS A 6 -6.785 4.555 -16.181 1.00 73.14 C ATOM 71 CG LYS A 6 -6.812 5.566 -17.314 1.00 4.13 C ATOM 72 CD LYS A 6 -8.220 6.071 -17.578 1.00 53.41 C ATOM 73 CE LYS A 6 -8.300 6.841 -18.887 1.00 41.42 C ATOM 74 NZ LYS A 6 -9.558 7.632 -18.989 1.00 73.04 N1+ ATOM 0 H LYS A 6 -6.120 3.247 -14.201 1.00 53.43 H new ATOM 0 HA LYS A 6 -5.837 5.927 -14.825 1.00 22.21 H new ATOM 0 HB2 LYS A 6 -5.959 3.863 -16.343 1.00 73.14 H new ATOM 0 HB3 LYS A 6 -7.703 3.968 -16.207 1.00 73.14 H new ATOM 0 HG2 LYS A 6 -6.163 6.407 -17.068 1.00 4.13 H new ATOM 0 HG3 LYS A 6 -6.413 5.109 -18.220 1.00 4.13 H new ATOM 0 HD2 LYS A 6 -8.910 5.228 -17.608 1.00 53.41 H new ATOM 0 HD3 LYS A 6 -8.537 6.714 -16.757 1.00 53.41 H new ATOM 0 HE2 LYS A 6 -7.443 7.510 -18.968 1.00 41.42 H new ATOM 0 HE3 LYS A 6 -8.241 6.144 -19.723 1.00 41.42 H new ATOM 0 HZ1 LYS A 6 -9.575 8.142 -19.895 1.00 73.04 H new ATOM 0 HZ2 LYS A 6 -10.376 6.992 -18.937 1.00 73.04 H new ATOM 0 HZ3 LYS A 6 -9.603 8.315 -18.206 1.00 73.04 H new ATOM 88 N GLY A 7 -7.861 7.215 -14.260 1.00 65.54 N ATOM 89 CA GLY A 7 -9.034 7.987 -13.894 1.00 35.34 C ATOM 90 C GLY A 7 -9.122 8.236 -12.401 1.00 65.24 C ATOM 91 O GLY A 7 -9.836 9.136 -11.957 1.00 13.33 O ATOM 0 H GLY A 7 -7.010 7.763 -14.386 1.00 65.54 H new ATOM 0 HA2 GLY A 7 -9.014 8.943 -14.418 1.00 35.34 H new ATOM 0 HA3 GLY A 7 -9.929 7.461 -14.225 1.00 35.34 H new ATOM 95 N ILE A 8 -8.396 7.439 -11.625 1.00 53.05 N ATOM 96 CA ILE A 8 -8.396 7.578 -10.174 1.00 25.51 C ATOM 97 C ILE A 8 -7.558 8.774 -9.737 1.00 21.01 C ATOM 98 O ILE A 8 -6.329 8.734 -9.780 1.00 10.01 O ATOM 99 CB ILE A 8 -7.857 6.309 -9.488 1.00 72.32 C ATOM 100 CG1 ILE A 8 -8.638 5.079 -9.956 1.00 70.21 C ATOM 101 CG2 ILE A 8 -7.939 6.451 -7.975 1.00 10.44 C ATOM 102 CD1 ILE A 8 -10.123 5.163 -9.678 1.00 31.12 C ATOM 0 H ILE A 8 -7.800 6.690 -11.977 1.00 53.05 H new ATOM 0 HA ILE A 8 -9.431 7.733 -9.871 1.00 25.51 H new ATOM 0 HB ILE A 8 -6.811 6.179 -9.766 1.00 72.32 H new ATOM 0 HG12 ILE A 8 -8.484 4.947 -11.027 1.00 70.21 H new ATOM 0 HG13 ILE A 8 -8.234 4.194 -9.465 1.00 70.21 H new ATOM 0 HG21 ILE A 8 -7.555 5.547 -7.503 1.00 10.44 H new ATOM 0 HG22 ILE A 8 -7.344 7.307 -7.657 1.00 10.44 H new ATOM 0 HG23 ILE A 8 -8.977 6.601 -7.679 1.00 10.44 H new ATOM 0 HD11 ILE A 8 -10.612 4.257 -10.036 1.00 31.12 H new ATOM 0 HD12 ILE A 8 -10.287 5.264 -8.605 1.00 31.12 H new ATOM 0 HD13 ILE A 8 -10.541 6.029 -10.192 1.00 31.12 H new ATOM 114 N LYS A 9 -8.232 9.838 -9.314 1.00 24.43 N ATOM 115 CA LYS A 9 -7.551 11.046 -8.865 1.00 63.34 C ATOM 116 C LYS A 9 -6.527 10.723 -7.781 1.00 64.35 C ATOM 117 O LYS A 9 -6.840 10.052 -6.798 1.00 64.23 O ATOM 118 CB LYS A 9 -8.565 12.062 -8.335 1.00 13.33 C ATOM 119 CG LYS A 9 -9.218 12.896 -9.425 1.00 43.05 C ATOM 120 CD LYS A 9 -10.647 13.265 -9.064 1.00 53.10 C ATOM 121 CE LYS A 9 -11.337 13.997 -10.205 1.00 71.31 C ATOM 122 NZ LYS A 9 -10.656 15.280 -10.533 1.00 32.34 N1+ ATOM 0 H LYS A 9 -9.250 9.888 -9.273 1.00 24.43 H new ATOM 0 HA LYS A 9 -7.028 11.475 -9.719 1.00 63.34 H new ATOM 0 HB2 LYS A 9 -9.340 11.533 -7.780 1.00 13.33 H new ATOM 0 HB3 LYS A 9 -8.066 12.727 -7.630 1.00 13.33 H new ATOM 0 HG2 LYS A 9 -8.637 13.804 -9.587 1.00 43.05 H new ATOM 0 HG3 LYS A 9 -9.210 12.341 -10.363 1.00 43.05 H new ATOM 0 HD2 LYS A 9 -11.206 12.362 -8.818 1.00 53.10 H new ATOM 0 HD3 LYS A 9 -10.648 13.893 -8.173 1.00 53.10 H new ATOM 0 HE2 LYS A 9 -11.354 13.359 -11.088 1.00 71.31 H new ATOM 0 HE3 LYS A 9 -12.374 14.195 -9.935 1.00 71.31 H new ATOM 0 HZ1 LYS A 9 -11.238 15.820 -11.205 1.00 32.34 H new ATOM 0 HZ2 LYS A 9 -10.526 15.836 -9.664 1.00 32.34 H new ATOM 0 HZ3 LYS A 9 -9.728 15.082 -10.959 1.00 32.34 H new ATOM 136 N CYS A 10 -5.303 11.204 -7.967 1.00 32.15 N ATOM 137 CA CYS A 10 -4.232 10.968 -7.006 1.00 13.41 C ATOM 138 C CYS A 10 -3.684 12.286 -6.468 1.00 5.45 C ATOM 139 O CYS A 10 -3.476 13.238 -7.220 1.00 62.30 O ATOM 140 CB CYS A 10 -3.105 10.162 -7.654 1.00 31.41 C ATOM 141 SG CYS A 10 -2.564 10.806 -9.270 1.00 21.53 S ATOM 0 H CYS A 10 -5.027 11.761 -8.776 1.00 32.15 H new ATOM 0 HA CYS A 10 -4.645 10.399 -6.173 1.00 13.41 H new ATOM 0 HB2 CYS A 10 -2.250 10.144 -6.978 1.00 31.41 H new ATOM 0 HB3 CYS A 10 -3.435 9.131 -7.778 1.00 31.41 H new ATOM 146 N HIS A 11 -3.452 12.334 -5.159 1.00 42.42 N ATOM 147 CA HIS A 11 -2.927 13.534 -4.519 1.00 71.02 C ATOM 148 C HIS A 11 -1.407 13.469 -4.405 1.00 41.55 C ATOM 149 O HIS A 11 -0.706 14.403 -4.792 1.00 55.20 O ATOM 150 CB HIS A 11 -3.547 13.711 -3.133 1.00 11.35 C ATOM 151 CG HIS A 11 -4.924 14.300 -3.162 1.00 42.52 C ATOM 152 ND1 HIS A 11 -5.623 14.635 -2.023 1.00 42.31 N ATOM 153 CD2 HIS A 11 -5.730 14.614 -4.203 1.00 65.15 C ATOM 154 CE1 HIS A 11 -6.802 15.130 -2.361 1.00 55.23 C ATOM 155 NE2 HIS A 11 -6.890 15.127 -3.678 1.00 31.32 N ATOM 0 H HIS A 11 -3.620 11.555 -4.522 1.00 42.42 H new ATOM 0 HA HIS A 11 -3.190 14.391 -5.139 1.00 71.02 H new ATOM 0 HB2 HIS A 11 -3.586 12.742 -2.635 1.00 11.35 H new ATOM 0 HB3 HIS A 11 -2.900 14.351 -2.534 1.00 11.35 H new ATOM 0 HD2 HIS A 11 -5.503 14.485 -5.251 1.00 65.15 H new ATOM 0 HE1 HIS A 11 -7.562 15.477 -1.677 1.00 55.23 H new ATOM 0 HE2 HIS A 11 -7.691 15.453 -4.219 1.00 31.32 H new ATOM 163 N ASN A 12 -0.906 12.361 -3.870 1.00 53.42 N ATOM 164 CA ASN A 12 0.531 12.174 -3.704 1.00 34.40 C ATOM 165 C ASN A 12 0.959 10.790 -4.183 1.00 30.21 C ATOM 166 O ASN A 12 2.121 10.406 -4.045 1.00 3.20 O ATOM 167 CB ASN A 12 0.925 12.364 -2.239 1.00 60.31 C ATOM 168 CG ASN A 12 0.661 13.774 -1.747 1.00 4.41 C ATOM 169 OD1 ASN A 12 1.507 14.659 -1.884 1.00 15.32 O ATOM 170 ND2 ASN A 12 -0.515 13.989 -1.171 1.00 31.33 N ATOM 0 H ASN A 12 -1.474 11.579 -3.544 1.00 53.42 H new ATOM 0 HA ASN A 12 1.042 12.922 -4.310 1.00 34.40 H new ATOM 0 HB2 ASN A 12 0.370 11.657 -1.622 1.00 60.31 H new ATOM 0 HB3 ASN A 12 1.983 12.132 -2.117 1.00 60.31 H new ATOM 0 HD21 ASN A 12 -0.749 14.918 -0.820 1.00 31.33 H new ATOM 0 HD22 ASN A 12 -1.185 13.225 -1.079 1.00 31.33 H new ATOM 177 N ILE A 13 0.013 10.046 -4.745 1.00 62.34 N ATOM 178 CA ILE A 13 0.293 8.705 -5.245 1.00 4.52 C ATOM 179 C ILE A 13 0.414 8.700 -6.765 1.00 72.33 C ATOM 180 O ILE A 13 -0.115 9.580 -7.444 1.00 32.32 O ATOM 181 CB ILE A 13 -0.804 7.708 -4.826 1.00 42.31 C ATOM 182 CG1 ILE A 13 -0.342 6.272 -5.080 1.00 4.32 C ATOM 183 CG2 ILE A 13 -2.096 7.995 -5.576 1.00 10.05 C ATOM 184 CD1 ILE A 13 -1.020 5.253 -4.190 1.00 23.52 C ATOM 0 H ILE A 13 -0.954 10.348 -4.866 1.00 62.34 H new ATOM 0 HA ILE A 13 1.241 8.396 -4.806 1.00 4.52 H new ATOM 0 HB ILE A 13 -0.993 7.826 -3.759 1.00 42.31 H new ATOM 0 HG12 ILE A 13 -0.533 6.016 -6.122 1.00 4.32 H new ATOM 0 HG13 ILE A 13 0.736 6.214 -4.930 1.00 4.32 H new ATOM 0 HG21 ILE A 13 -2.861 7.282 -5.269 1.00 10.05 H new ATOM 0 HG22 ILE A 13 -2.431 9.007 -5.349 1.00 10.05 H new ATOM 0 HG23 ILE A 13 -1.923 7.902 -6.648 1.00 10.05 H new ATOM 0 HD11 ILE A 13 -0.644 4.257 -4.425 1.00 23.52 H new ATOM 0 HD12 ILE A 13 -0.808 5.484 -3.146 1.00 23.52 H new ATOM 0 HD13 ILE A 13 -2.097 5.283 -4.357 1.00 23.52 H new ATOM 196 N HIS A 14 1.114 7.700 -7.294 1.00 34.25 N ATOM 197 CA HIS A 14 1.304 7.579 -8.734 1.00 73.30 C ATOM 198 C HIS A 14 0.648 6.307 -9.264 1.00 40.11 C ATOM 199 O HIS A 14 0.905 5.210 -8.766 1.00 51.13 O ATOM 200 CB HIS A 14 2.795 7.578 -9.076 1.00 72.22 C ATOM 201 CG HIS A 14 3.562 8.677 -8.409 1.00 52.12 C ATOM 202 ND1 HIS A 14 4.821 8.499 -7.875 1.00 13.52 N ATOM 203 CD2 HIS A 14 3.244 9.975 -8.193 1.00 3.32 C ATOM 204 CE1 HIS A 14 5.242 9.639 -7.357 1.00 15.02 C ATOM 205 NE2 HIS A 14 4.304 10.551 -7.537 1.00 71.45 N ATOM 0 H HIS A 14 1.558 6.963 -6.746 1.00 34.25 H new ATOM 0 HA HIS A 14 0.830 8.437 -9.211 1.00 73.30 H new ATOM 0 HB2 HIS A 14 3.225 6.619 -8.788 1.00 72.22 H new ATOM 0 HB3 HIS A 14 2.912 7.668 -10.156 1.00 72.22 H new ATOM 0 HD2 HIS A 14 2.327 10.466 -8.483 1.00 3.32 H new ATOM 0 HE1 HIS A 14 6.192 9.798 -6.869 1.00 15.02 H new ATOM 0 HE2 HIS A 14 4.358 11.525 -7.238 1.00 71.45 H new ATOM 213 N CYS A 15 -0.201 6.460 -10.273 1.00 34.01 N ATOM 214 CA CYS A 15 -0.896 5.325 -10.870 1.00 30.12 C ATOM 215 C CYS A 15 0.093 4.241 -11.286 1.00 53.45 C ATOM 216 O CYS A 15 1.232 4.530 -11.654 1.00 43.32 O ATOM 217 CB CYS A 15 -1.711 5.779 -12.082 1.00 74.22 C ATOM 218 SG CYS A 15 -3.375 6.397 -11.669 1.00 33.34 S ATOM 0 H CYS A 15 -0.425 7.361 -10.696 1.00 34.01 H new ATOM 0 HA CYS A 15 -1.571 4.910 -10.122 1.00 30.12 H new ATOM 0 HB2 CYS A 15 -1.162 6.564 -12.602 1.00 74.22 H new ATOM 0 HB3 CYS A 15 -1.807 4.944 -12.776 1.00 74.22 H new ATOM 223 N CYS A 16 -0.350 2.989 -11.225 1.00 71.44 N ATOM 224 CA CYS A 16 0.495 1.859 -11.595 1.00 71.12 C ATOM 225 C CYS A 16 1.080 2.052 -12.991 1.00 21.02 C ATOM 226 O CYS A 16 0.702 2.976 -13.712 1.00 51.14 O ATOM 227 CB CYS A 16 -0.307 0.558 -11.541 1.00 75.41 C ATOM 228 SG CYS A 16 -0.249 -0.284 -9.927 1.00 50.24 S ATOM 0 H CYS A 16 -1.290 2.731 -10.923 1.00 71.44 H new ATOM 0 HA CYS A 16 1.317 1.801 -10.881 1.00 71.12 H new ATOM 0 HB2 CYS A 16 -1.346 0.774 -11.789 1.00 75.41 H new ATOM 0 HB3 CYS A 16 0.069 -0.120 -12.307 1.00 75.41 H new ATOM 233 N SER A 17 2.003 1.173 -13.366 1.00 65.23 N ATOM 234 CA SER A 17 2.643 1.247 -14.675 1.00 11.12 C ATOM 235 C SER A 17 1.600 1.320 -15.786 1.00 42.44 C ATOM 236 O SER A 17 0.551 0.682 -15.711 1.00 2.52 O ATOM 237 CB SER A 17 3.551 0.035 -14.891 1.00 40.10 C ATOM 238 OG SER A 17 4.319 0.178 -16.073 1.00 74.44 O ATOM 0 H SER A 17 2.325 0.401 -12.782 1.00 65.23 H new ATOM 0 HA SER A 17 3.246 2.154 -14.707 1.00 11.12 H new ATOM 0 HB2 SER A 17 4.215 -0.084 -14.034 1.00 40.10 H new ATOM 0 HB3 SER A 17 2.946 -0.870 -14.954 1.00 40.10 H new ATOM 0 HG SER A 17 4.892 -0.609 -16.188 1.00 74.44 H new ATOM 244 N GLY A 18 1.898 2.105 -16.817 1.00 33.02 N ATOM 245 CA GLY A 18 0.977 2.249 -17.930 1.00 44.11 C ATOM 246 C GLY A 18 0.262 3.586 -17.922 1.00 74.43 C ATOM 247 O GLY A 18 -0.259 4.025 -18.948 1.00 64.43 O ATOM 0 H GLY A 18 2.760 2.644 -16.902 1.00 33.02 H new ATOM 0 HA2 GLY A 18 1.524 2.138 -18.867 1.00 44.11 H new ATOM 0 HA3 GLY A 18 0.240 1.446 -17.894 1.00 44.11 H new ATOM 251 N LEU A 19 0.235 4.233 -16.762 1.00 24.11 N ATOM 252 CA LEU A 19 -0.424 5.528 -16.624 1.00 60.22 C ATOM 253 C LEU A 19 0.535 6.568 -16.054 1.00 32.32 C ATOM 254 O LEU A 19 1.583 6.228 -15.503 1.00 42.01 O ATOM 255 CB LEU A 19 -1.653 5.403 -15.722 1.00 14.23 C ATOM 256 CG LEU A 19 -2.620 4.267 -16.060 1.00 50.35 C ATOM 257 CD1 LEU A 19 -3.351 3.801 -14.811 1.00 71.31 C ATOM 258 CD2 LEU A 19 -3.610 4.710 -17.126 1.00 41.13 C ATOM 0 H LEU A 19 0.661 3.883 -15.904 1.00 24.11 H new ATOM 0 HA LEU A 19 -0.740 5.855 -17.615 1.00 60.22 H new ATOM 0 HB2 LEU A 19 -1.313 5.271 -14.695 1.00 14.23 H new ATOM 0 HB3 LEU A 19 -2.202 6.344 -15.757 1.00 14.23 H new ATOM 0 HG LEU A 19 -2.044 3.429 -16.453 1.00 50.35 H new ATOM 0 HD11 LEU A 19 -4.035 2.993 -15.070 1.00 71.31 H new ATOM 0 HD12 LEU A 19 -2.628 3.444 -14.078 1.00 71.31 H new ATOM 0 HD13 LEU A 19 -3.915 4.632 -14.388 1.00 71.31 H new ATOM 0 HD21 LEU A 19 -4.290 3.890 -17.354 1.00 41.13 H new ATOM 0 HD22 LEU A 19 -4.181 5.564 -16.760 1.00 41.13 H new ATOM 0 HD23 LEU A 19 -3.069 4.995 -18.029 1.00 41.13 H new ATOM 270 N THR A 20 0.170 7.839 -16.189 1.00 60.22 N ATOM 271 CA THR A 20 0.996 8.930 -15.688 1.00 72.20 C ATOM 272 C THR A 20 0.176 9.898 -14.844 1.00 12.50 C ATOM 273 O THR A 20 -0.778 10.508 -15.330 1.00 35.11 O ATOM 274 CB THR A 20 1.661 9.707 -16.840 1.00 60.35 C ATOM 275 OG1 THR A 20 2.240 8.792 -17.779 1.00 31.33 O ATOM 276 CG2 THR A 20 2.735 10.646 -16.312 1.00 54.11 C ATOM 0 H THR A 20 -0.694 8.138 -16.642 1.00 60.22 H new ATOM 0 HA THR A 20 1.772 8.480 -15.069 1.00 72.20 H new ATOM 0 HB THR A 20 0.894 10.301 -17.337 1.00 60.35 H new ATOM 0 HG1 THR A 20 2.659 9.294 -18.509 1.00 31.33 H new ATOM 0 HG21 THR A 20 3.190 11.183 -17.144 1.00 54.11 H new ATOM 0 HG22 THR A 20 2.287 11.360 -15.621 1.00 54.11 H new ATOM 0 HG23 THR A 20 3.499 10.069 -15.792 1.00 54.11 H new ATOM 284 N CYS A 21 0.553 10.037 -13.577 1.00 62.33 N ATOM 285 CA CYS A 21 -0.148 10.931 -12.664 1.00 53.03 C ATOM 286 C CYS A 21 0.105 12.391 -13.031 1.00 53.45 C ATOM 287 O CYS A 21 1.022 13.024 -12.510 1.00 43.23 O ATOM 288 CB CYS A 21 0.295 10.673 -11.223 1.00 22.12 C ATOM 289 SG CYS A 21 -0.808 11.393 -9.965 1.00 24.43 S ATOM 0 H CYS A 21 1.341 9.541 -13.160 1.00 62.33 H new ATOM 0 HA CYS A 21 -1.216 10.732 -12.750 1.00 53.03 H new ATOM 0 HB2 CYS A 21 0.359 9.597 -11.061 1.00 22.12 H new ATOM 0 HB3 CYS A 21 1.298 11.077 -11.085 1.00 22.12 H new ATOM 294 N LYS A 22 -0.716 12.918 -13.934 1.00 73.52 N ATOM 295 CA LYS A 22 -0.585 14.302 -14.371 1.00 72.41 C ATOM 296 C LYS A 22 -1.501 15.217 -13.566 1.00 64.04 C ATOM 297 O LYS A 22 -2.580 14.808 -13.133 1.00 15.52 O ATOM 298 CB LYS A 22 -0.910 14.421 -15.862 1.00 23.13 C ATOM 299 CG LYS A 22 0.126 13.772 -16.764 1.00 50.55 C ATOM 300 CD LYS A 22 1.278 14.718 -17.060 1.00 32.32 C ATOM 301 CE LYS A 22 2.533 13.958 -17.462 1.00 23.25 C ATOM 302 NZ LYS A 22 3.527 14.844 -18.128 1.00 52.21 N1+ ATOM 0 H LYS A 22 -1.479 12.407 -14.377 1.00 73.52 H new ATOM 0 HA LYS A 22 0.446 14.612 -14.204 1.00 72.41 H new ATOM 0 HB2 LYS A 22 -1.881 13.964 -16.051 1.00 23.13 H new ATOM 0 HB3 LYS A 22 -0.997 15.476 -16.123 1.00 23.13 H new ATOM 0 HG2 LYS A 22 0.509 12.869 -16.289 1.00 50.55 H new ATOM 0 HG3 LYS A 22 -0.344 13.466 -17.699 1.00 50.55 H new ATOM 0 HD2 LYS A 22 0.993 15.401 -17.860 1.00 32.32 H new ATOM 0 HD3 LYS A 22 1.486 15.327 -16.180 1.00 32.32 H new ATOM 0 HE2 LYS A 22 2.983 13.507 -16.578 1.00 23.25 H new ATOM 0 HE3 LYS A 22 2.265 13.143 -18.134 1.00 23.25 H new ATOM 0 HZ1 LYS A 22 4.368 14.289 -18.387 1.00 52.21 H new ATOM 0 HZ2 LYS A 22 3.106 15.255 -18.986 1.00 52.21 H new ATOM 0 HZ3 LYS A 22 3.802 15.607 -17.478 1.00 52.21 H new ATOM 316 N CYS A 23 -1.068 16.458 -13.369 1.00 43.22 N ATOM 317 CA CYS A 23 -1.850 17.432 -12.617 1.00 72.34 C ATOM 318 C CYS A 23 -1.965 18.746 -13.384 1.00 50.21 C ATOM 319 O CYS A 23 -0.971 19.436 -13.610 1.00 42.52 O ATOM 320 CB CYS A 23 -1.212 17.681 -11.249 1.00 75.34 C ATOM 321 SG CYS A 23 -1.521 16.360 -10.033 1.00 44.34 S ATOM 0 H CYS A 23 -0.179 16.813 -13.720 1.00 43.22 H new ATOM 0 HA CYS A 23 -2.852 17.026 -12.475 1.00 72.34 H new ATOM 0 HB2 CYS A 23 -0.136 17.797 -11.378 1.00 75.34 H new ATOM 0 HB3 CYS A 23 -1.589 18.623 -10.850 1.00 75.34 H new ATOM 326 N LYS A 24 -3.186 19.087 -13.782 1.00 71.31 N ATOM 327 CA LYS A 24 -3.434 20.320 -14.521 1.00 64.23 C ATOM 328 C LYS A 24 -4.233 21.308 -13.680 1.00 23.40 C ATOM 329 O LYS A 24 -5.296 20.976 -13.157 1.00 51.42 O ATOM 330 CB LYS A 24 -4.184 20.016 -15.821 1.00 64.25 C ATOM 331 CG LYS A 24 -3.334 19.311 -16.864 1.00 44.21 C ATOM 332 CD LYS A 24 -2.633 20.304 -17.774 1.00 42.33 C ATOM 333 CE LYS A 24 -2.166 19.646 -19.064 1.00 52.03 C ATOM 334 NZ LYS A 24 -1.317 20.559 -19.878 1.00 44.35 N1+ ATOM 0 H LYS A 24 -4.020 18.527 -13.605 1.00 71.31 H new ATOM 0 HA LYS A 24 -2.471 20.771 -14.760 1.00 64.23 H new ATOM 0 HB2 LYS A 24 -5.052 19.397 -15.593 1.00 64.25 H new ATOM 0 HB3 LYS A 24 -4.559 20.949 -16.241 1.00 64.25 H new ATOM 0 HG2 LYS A 24 -2.593 18.684 -16.368 1.00 44.21 H new ATOM 0 HG3 LYS A 24 -3.962 18.650 -17.461 1.00 44.21 H new ATOM 0 HD2 LYS A 24 -3.310 21.125 -18.008 1.00 42.33 H new ATOM 0 HD3 LYS A 24 -1.777 20.735 -17.254 1.00 42.33 H new ATOM 0 HE2 LYS A 24 -1.604 18.742 -18.828 1.00 52.03 H new ATOM 0 HE3 LYS A 24 -3.033 19.339 -19.649 1.00 52.03 H new ATOM 0 HZ1 LYS A 24 -1.020 20.073 -20.748 1.00 44.35 H new ATOM 0 HZ2 LYS A 24 -1.861 21.410 -20.126 1.00 44.35 H new ATOM 0 HZ3 LYS A 24 -0.477 20.832 -19.330 1.00 44.35 H new ATOM 348 N GLY A 25 -3.715 22.526 -13.554 1.00 2.54 N ATOM 349 CA GLY A 25 -4.395 23.545 -12.776 1.00 72.10 C ATOM 350 C GLY A 25 -4.649 23.109 -11.346 1.00 43.54 C ATOM 351 O GLY A 25 -3.712 22.938 -10.567 1.00 22.30 O ATOM 0 H GLY A 25 -2.836 22.825 -13.977 1.00 2.54 H new ATOM 0 HA2 GLY A 25 -3.797 24.456 -12.774 1.00 72.10 H new ATOM 0 HA3 GLY A 25 -5.345 23.788 -13.253 1.00 72.10 H new ATOM 355 N SER A 26 -5.919 22.932 -11.001 1.00 40.11 N ATOM 356 CA SER A 26 -6.295 22.519 -9.654 1.00 52.30 C ATOM 357 C SER A 26 -6.893 21.114 -9.662 1.00 21.41 C ATOM 358 O SER A 26 -7.670 20.753 -8.780 1.00 71.42 O ATOM 359 CB SER A 26 -7.296 23.508 -9.054 1.00 12.41 C ATOM 360 OG SER A 26 -6.703 24.780 -8.862 1.00 74.25 O ATOM 0 H SER A 26 -6.706 23.068 -11.635 1.00 40.11 H new ATOM 0 HA SER A 26 -5.394 22.508 -9.040 1.00 52.30 H new ATOM 0 HB2 SER A 26 -8.159 23.601 -9.713 1.00 12.41 H new ATOM 0 HB3 SER A 26 -7.662 23.126 -8.101 1.00 12.41 H new ATOM 0 HG SER A 26 -7.364 25.394 -8.479 1.00 74.25 H new ATOM 366 N SER A 27 -6.522 20.327 -10.667 1.00 31.30 N ATOM 367 CA SER A 27 -7.023 18.963 -10.794 1.00 43.10 C ATOM 368 C SER A 27 -5.871 17.967 -10.887 1.00 11.43 C ATOM 369 O SER A 27 -4.782 18.302 -11.353 1.00 1.23 O ATOM 370 CB SER A 27 -7.919 18.841 -12.028 1.00 65.12 C ATOM 371 OG SER A 27 -9.246 19.245 -11.736 1.00 30.54 O ATOM 0 H SER A 27 -5.877 20.610 -11.405 1.00 31.30 H new ATOM 0 HA SER A 27 -7.608 18.732 -9.904 1.00 43.10 H new ATOM 0 HB2 SER A 27 -7.518 19.454 -12.835 1.00 65.12 H new ATOM 0 HB3 SER A 27 -7.919 17.810 -12.381 1.00 65.12 H new ATOM 0 HG SER A 27 -9.799 19.160 -12.541 1.00 30.54 H new ATOM 377 N CYS A 28 -6.120 16.741 -10.439 1.00 21.43 N ATOM 378 CA CYS A 28 -5.106 15.695 -10.470 1.00 54.41 C ATOM 379 C CYS A 28 -5.718 14.355 -10.870 1.00 72.55 C ATOM 380 O CYS A 28 -6.402 13.710 -10.075 1.00 51.42 O ATOM 381 CB CYS A 28 -4.429 15.571 -9.103 1.00 40.22 C ATOM 382 SG CYS A 28 -3.148 16.826 -8.790 1.00 54.31 S ATOM 0 H CYS A 28 -7.016 16.448 -10.050 1.00 21.43 H new ATOM 0 HA CYS A 28 -4.359 15.970 -11.215 1.00 54.41 H new ATOM 0 HB2 CYS A 28 -5.189 15.642 -8.325 1.00 40.22 H new ATOM 0 HB3 CYS A 28 -3.980 14.581 -9.020 1.00 40.22 H new ATOM 387 N VAL A 29 -5.467 13.943 -12.109 1.00 54.31 N ATOM 388 CA VAL A 29 -5.992 12.681 -12.616 1.00 63.51 C ATOM 389 C VAL A 29 -4.953 11.954 -13.463 1.00 11.25 C ATOM 390 O VAL A 29 -4.087 12.580 -14.075 1.00 72.41 O ATOM 391 CB VAL A 29 -7.264 12.899 -13.457 1.00 13.00 C ATOM 392 CG1 VAL A 29 -6.933 13.645 -14.740 1.00 54.42 C ATOM 393 CG2 VAL A 29 -7.934 11.568 -13.761 1.00 25.33 C ATOM 0 H VAL A 29 -4.903 14.465 -12.780 1.00 54.31 H new ATOM 0 HA VAL A 29 -6.240 12.070 -11.748 1.00 63.51 H new ATOM 0 HB VAL A 29 -7.961 13.508 -12.881 1.00 13.00 H new ATOM 0 HG11 VAL A 29 -7.843 13.790 -15.322 1.00 54.42 H new ATOM 0 HG12 VAL A 29 -6.500 14.615 -14.496 1.00 54.42 H new ATOM 0 HG13 VAL A 29 -6.218 13.065 -15.324 1.00 54.42 H new ATOM 0 HG21 VAL A 29 -8.831 11.740 -14.356 1.00 25.33 H new ATOM 0 HG22 VAL A 29 -7.245 10.933 -14.318 1.00 25.33 H new ATOM 0 HG23 VAL A 29 -8.206 11.076 -12.827 1.00 25.33 H new ATOM 403 N CYS A 30 -5.045 10.629 -13.495 1.00 53.41 N ATOM 404 CA CYS A 30 -4.113 9.816 -14.268 1.00 41.30 C ATOM 405 C CYS A 30 -4.564 9.708 -15.721 1.00 25.25 C ATOM 406 O CYS A 30 -5.757 9.764 -16.018 1.00 21.13 O ATOM 407 CB CYS A 30 -3.993 8.420 -13.653 1.00 21.42 C ATOM 408 SG CYS A 30 -3.228 8.399 -12.000 1.00 35.13 S ATOM 0 H CYS A 30 -5.756 10.095 -12.995 1.00 53.41 H new ATOM 0 HA CYS A 30 -3.137 10.301 -14.244 1.00 41.30 H new ATOM 0 HB2 CYS A 30 -4.987 7.977 -13.587 1.00 21.42 H new ATOM 0 HB3 CYS A 30 -3.406 7.789 -14.321 1.00 21.42 H new ATOM 413 N ARG A 31 -3.600 9.549 -16.623 1.00 40.45 N ATOM 414 CA ARG A 31 -3.896 9.432 -18.045 1.00 64.32 C ATOM 415 C ARG A 31 -3.005 8.383 -18.703 1.00 34.10 C ATOM 416 O ARG A 31 -1.793 8.356 -18.484 1.00 65.24 O ATOM 417 CB ARG A 31 -3.709 10.783 -18.739 1.00 12.21 C ATOM 418 CG ARG A 31 -4.941 11.673 -18.684 1.00 50.23 C ATOM 419 CD ARG A 31 -4.927 12.566 -17.453 1.00 54.31 C ATOM 420 NE ARG A 31 -4.252 13.836 -17.706 1.00 22.22 N ATOM 421 CZ ARG A 31 -4.736 14.780 -18.505 1.00 3.55 C ATOM 422 NH1 ARG A 31 -5.895 14.599 -19.124 1.00 44.44 N1+ ATOM 423 NH2 ARG A 31 -4.063 15.909 -18.685 1.00 55.12 N ATOM 0 H ARG A 31 -2.607 9.498 -16.393 1.00 40.45 H new ATOM 0 HA ARG A 31 -4.934 9.117 -18.149 1.00 64.32 H new ATOM 0 HB2 ARG A 31 -2.872 11.307 -18.277 1.00 12.21 H new ATOM 0 HB3 ARG A 31 -3.441 10.612 -19.782 1.00 12.21 H new ATOM 0 HG2 ARG A 31 -4.987 12.289 -19.582 1.00 50.23 H new ATOM 0 HG3 ARG A 31 -5.838 11.054 -18.676 1.00 50.23 H new ATOM 0 HD2 ARG A 31 -5.951 12.757 -17.132 1.00 54.31 H new ATOM 0 HD3 ARG A 31 -4.428 12.047 -16.634 1.00 54.31 H new ATOM 0 HE ARG A 31 -3.359 14.008 -17.243 1.00 22.22 H new ATOM 0 HH11 ARG A 31 -6.417 13.733 -18.987 1.00 44.44 H new ATOM 0 HH12 ARG A 31 -6.265 15.326 -19.737 1.00 44.44 H new ATOM 0 HH21 ARG A 31 -3.172 16.053 -18.209 1.00 55.12 H new ATOM 0 HH22 ARG A 31 -4.436 16.633 -19.299 1.00 55.12 H new