USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 185 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 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= -0.0239 K(o=-0.024,f=-2!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 HIS : no HE2:sc= 0.174 K(o=0.17,f=-0.89) USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0.044) USER MOD Single : A 26 LYS NZ :NH3+ -153:sc= 0.0554 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0.444 USER MOD ----------------------------------------------------------------- ATOM 25 N CYS A 2 2.975 8.873 -1.094 1.00 0.00 N ATOM 26 CA CYS A 2 2.545 7.508 -0.652 1.00 0.00 C ATOM 27 C CYS A 2 1.422 6.977 -1.553 1.00 0.00 C ATOM 28 O CYS A 2 0.892 7.691 -2.385 1.00 0.00 O ATOM 29 CB CYS A 2 2.038 7.695 0.781 1.00 0.00 C ATOM 30 SG CYS A 2 0.596 8.793 0.774 1.00 0.00 S ATOM 0 HA CYS A 2 3.360 6.786 -0.708 1.00 0.00 H new ATOM 0 HB2 CYS A 2 1.772 6.730 1.213 1.00 0.00 H new ATOM 0 HB3 CYS A 2 2.826 8.116 1.405 1.00 0.00 H new ATOM 35 N LEU A 3 1.052 5.731 -1.386 1.00 0.00 N ATOM 36 CA LEU A 3 -0.044 5.151 -2.225 1.00 0.00 C ATOM 37 C LEU A 3 -1.409 5.610 -1.695 1.00 0.00 C ATOM 38 O LEU A 3 -1.547 5.903 -0.522 1.00 0.00 O ATOM 39 CB LEU A 3 0.091 3.632 -2.086 1.00 0.00 C ATOM 40 CG LEU A 3 1.431 3.174 -2.669 1.00 0.00 C ATOM 41 CD1 LEU A 3 2.245 2.469 -1.582 1.00 0.00 C ATOM 42 CD2 LEU A 3 1.179 2.206 -3.829 1.00 0.00 C ATOM 0 H LEU A 3 1.461 5.090 -0.706 1.00 0.00 H new ATOM 0 HA LEU A 3 0.028 5.470 -3.265 1.00 0.00 H new ATOM 0 HB2 LEU A 3 0.024 3.346 -1.036 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -0.730 3.136 -2.604 1.00 0.00 H new ATOM 0 HG LEU A 3 1.985 4.040 -3.033 1.00 0.00 H new ATOM 0 HD11 LEU A 3 3.199 2.143 -1.996 1.00 0.00 H new ATOM 0 HD12 LEU A 3 2.424 3.158 -0.757 1.00 0.00 H new ATOM 0 HD13 LEU A 3 1.692 1.603 -1.218 1.00 0.00 H new ATOM 0 HD21 LEU A 3 2.133 1.880 -4.244 1.00 0.00 H new ATOM 0 HD22 LEU A 3 0.626 1.340 -3.466 1.00 0.00 H new ATOM 0 HD23 LEU A 3 0.599 2.709 -4.603 1.00 0.00 H new ATOM 54 N PRO A 4 -2.379 5.655 -2.578 1.00 0.00 N ATOM 55 CA PRO A 4 -3.743 6.080 -2.183 1.00 0.00 C ATOM 56 C PRO A 4 -4.431 4.978 -1.363 1.00 0.00 C ATOM 57 O PRO A 4 -4.045 3.827 -1.425 1.00 0.00 O ATOM 58 CB PRO A 4 -4.456 6.292 -3.514 1.00 0.00 C ATOM 59 CG PRO A 4 -3.724 5.428 -4.489 1.00 0.00 C ATOM 60 CD PRO A 4 -2.301 5.319 -4.008 1.00 0.00 C ATOM 0 HA PRO A 4 -3.748 6.973 -1.558 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -5.507 6.009 -3.448 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -4.426 7.339 -3.815 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -4.185 4.442 -4.551 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -3.760 5.861 -5.489 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -1.904 4.315 -4.161 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -1.645 6.006 -4.544 1.00 0.00 H new ATOM 68 N PRO A 5 -5.433 5.374 -0.617 1.00 0.00 N ATOM 69 CA PRO A 5 -6.183 4.409 0.224 1.00 0.00 C ATOM 70 C PRO A 5 -7.119 3.565 -0.648 1.00 0.00 C ATOM 71 O PRO A 5 -7.901 4.087 -1.420 1.00 0.00 O ATOM 72 CB PRO A 5 -6.972 5.301 1.177 1.00 0.00 C ATOM 73 CG PRO A 5 -7.118 6.610 0.464 1.00 0.00 C ATOM 74 CD PRO A 5 -5.957 6.741 -0.491 1.00 0.00 C ATOM 0 HA PRO A 5 -5.541 3.703 0.751 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -7.945 4.867 1.406 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -6.447 5.426 2.124 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -8.064 6.649 -0.076 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -7.123 7.435 1.176 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -6.278 7.134 -1.456 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -5.200 7.423 -0.105 1.00 0.00 H new ATOM 82 N GLY A 6 -7.037 2.264 -0.531 1.00 0.00 N ATOM 83 CA GLY A 6 -7.911 1.375 -1.354 1.00 0.00 C ATOM 84 C GLY A 6 -7.045 0.539 -2.305 1.00 0.00 C ATOM 85 O GLY A 6 -7.408 -0.563 -2.670 1.00 0.00 O ATOM 0 H GLY A 6 -6.401 1.778 0.101 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -8.494 0.720 -0.706 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -8.621 1.973 -1.924 1.00 0.00 H new ATOM 89 N LYS A 7 -5.903 1.051 -2.706 1.00 0.00 N ATOM 90 CA LYS A 7 -5.014 0.285 -3.633 1.00 0.00 C ATOM 91 C LYS A 7 -4.505 -0.990 -2.943 1.00 0.00 C ATOM 92 O LYS A 7 -4.184 -0.970 -1.770 1.00 0.00 O ATOM 93 CB LYS A 7 -3.845 1.225 -3.945 1.00 0.00 C ATOM 94 CG LYS A 7 -3.931 1.685 -5.403 1.00 0.00 C ATOM 95 CD LYS A 7 -2.544 1.600 -6.047 1.00 0.00 C ATOM 96 CE LYS A 7 -2.413 2.677 -7.129 1.00 0.00 C ATOM 97 NZ LYS A 7 -0.949 2.779 -7.399 1.00 0.00 N ATOM 0 H LYS A 7 -5.550 1.967 -2.430 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.537 -0.024 -4.538 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.871 2.087 -3.279 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.898 0.715 -3.769 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.637 1.062 -5.951 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.304 2.708 -5.452 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -1.772 1.735 -5.290 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.394 0.612 -6.483 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -2.962 2.400 -8.029 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -2.819 3.630 -6.788 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -0.780 3.498 -8.131 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -0.453 3.050 -6.526 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -0.592 1.859 -7.728 1.00 0.00 H new ATOM 111 N PRO A 8 -4.447 -2.062 -3.698 1.00 0.00 N ATOM 112 CA PRO A 8 -3.976 -3.358 -3.148 1.00 0.00 C ATOM 113 C PRO A 8 -2.463 -3.321 -2.899 1.00 0.00 C ATOM 114 O PRO A 8 -1.694 -2.912 -3.750 1.00 0.00 O ATOM 115 CB PRO A 8 -4.330 -4.363 -4.239 1.00 0.00 C ATOM 116 CG PRO A 8 -4.391 -3.563 -5.501 1.00 0.00 C ATOM 117 CD PRO A 8 -4.814 -2.169 -5.118 1.00 0.00 C ATOM 0 HA PRO A 8 -4.430 -3.605 -2.188 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -3.580 -5.151 -4.308 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -5.284 -4.848 -4.033 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -3.420 -3.549 -5.996 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -5.100 -4.002 -6.202 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -4.303 -1.418 -5.720 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -5.884 -2.022 -5.266 1.00 0.00 H new ATOM 125 N CYS A 9 -2.033 -3.747 -1.736 1.00 0.00 N ATOM 126 CA CYS A 9 -0.570 -3.741 -1.419 1.00 0.00 C ATOM 127 C CYS A 9 -0.039 -5.176 -1.305 1.00 0.00 C ATOM 128 O CYS A 9 -0.797 -6.126 -1.225 1.00 0.00 O ATOM 129 CB CYS A 9 -0.458 -2.992 -0.081 1.00 0.00 C ATOM 130 SG CYS A 9 -0.180 -4.158 1.281 1.00 0.00 S ATOM 0 H CYS A 9 -2.634 -4.099 -0.991 1.00 0.00 H new ATOM 0 HA CYS A 9 0.023 -3.261 -2.197 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.362 -2.275 -0.127 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.369 -2.422 0.101 1.00 0.00 H new ATOM 135 N TYR A 10 1.262 -5.336 -1.293 1.00 0.00 N ATOM 136 CA TYR A 10 1.857 -6.704 -1.181 1.00 0.00 C ATOM 137 C TYR A 10 2.650 -6.834 0.124 1.00 0.00 C ATOM 138 O TYR A 10 3.203 -5.872 0.624 1.00 0.00 O ATOM 139 CB TYR A 10 2.785 -6.833 -2.392 1.00 0.00 C ATOM 140 CG TYR A 10 2.053 -7.521 -3.522 1.00 0.00 C ATOM 141 CD1 TYR A 10 0.976 -6.884 -4.152 1.00 0.00 C ATOM 142 CD2 TYR A 10 2.450 -8.798 -3.937 1.00 0.00 C ATOM 143 CE1 TYR A 10 0.299 -7.524 -5.198 1.00 0.00 C ATOM 144 CE2 TYR A 10 1.773 -9.438 -4.982 1.00 0.00 C ATOM 145 CZ TYR A 10 0.698 -8.800 -5.613 1.00 0.00 C ATOM 146 OH TYR A 10 0.028 -9.430 -6.642 1.00 0.00 O ATOM 0 H TYR A 10 1.939 -4.576 -1.356 1.00 0.00 H new ATOM 0 HA TYR A 10 1.097 -7.485 -1.166 1.00 0.00 H new ATOM 0 HB2 TYR A 10 3.122 -5.847 -2.711 1.00 0.00 H new ATOM 0 HB3 TYR A 10 3.675 -7.402 -2.122 1.00 0.00 H new ATOM 0 HD1 TYR A 10 0.668 -5.900 -3.831 1.00 0.00 H new ATOM 0 HD2 TYR A 10 3.279 -9.290 -3.450 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -0.531 -7.033 -5.684 1.00 0.00 H new ATOM 0 HE2 TYR A 10 2.080 -10.423 -5.301 1.00 0.00 H new ATOM 0 HH TYR A 10 0.432 -10.308 -6.806 1.00 0.00 H new ATOM 156 N GLY A 11 2.709 -8.021 0.678 1.00 0.00 N ATOM 157 CA GLY A 11 3.465 -8.225 1.948 1.00 0.00 C ATOM 158 C GLY A 11 4.745 -9.013 1.662 1.00 0.00 C ATOM 159 O GLY A 11 4.994 -10.043 2.262 1.00 0.00 O ATOM 0 H GLY A 11 2.264 -8.858 0.302 1.00 0.00 H new ATOM 0 HA2 GLY A 11 3.711 -7.262 2.395 1.00 0.00 H new ATOM 0 HA3 GLY A 11 2.848 -8.763 2.668 1.00 0.00 H new ATOM 163 N ALA A 12 5.559 -8.537 0.751 1.00 0.00 N ATOM 164 CA ALA A 12 6.828 -9.257 0.423 1.00 0.00 C ATOM 165 C ALA A 12 7.963 -8.252 0.178 1.00 0.00 C ATOM 166 O ALA A 12 8.669 -8.331 -0.810 1.00 0.00 O ATOM 167 CB ALA A 12 6.514 -10.045 -0.851 1.00 0.00 C ATOM 0 H ALA A 12 5.399 -7.681 0.221 1.00 0.00 H new ATOM 0 HA ALA A 12 7.158 -9.908 1.233 1.00 0.00 H new ATOM 0 HB1 ALA A 12 7.397 -10.604 -1.160 1.00 0.00 H new ATOM 0 HB2 ALA A 12 5.695 -10.738 -0.658 1.00 0.00 H new ATOM 0 HB3 ALA A 12 6.225 -9.355 -1.644 1.00 0.00 H new ATOM 173 N THR A 13 8.138 -7.308 1.079 1.00 0.00 N ATOM 174 CA THR A 13 9.222 -6.280 0.933 1.00 0.00 C ATOM 175 C THR A 13 9.095 -5.535 -0.405 1.00 0.00 C ATOM 176 O THR A 13 9.633 -5.948 -1.416 1.00 0.00 O ATOM 177 CB THR A 13 10.546 -7.057 1.004 1.00 0.00 C ATOM 178 OG1 THR A 13 10.649 -7.701 2.269 1.00 0.00 O ATOM 179 CG2 THR A 13 11.720 -6.092 0.823 1.00 0.00 C ATOM 0 H THR A 13 7.568 -7.206 1.919 1.00 0.00 H new ATOM 0 HA THR A 13 9.161 -5.522 1.714 1.00 0.00 H new ATOM 0 HB THR A 13 10.570 -7.805 0.211 1.00 0.00 H new ATOM 0 HG1 THR A 13 11.492 -8.198 2.315 1.00 0.00 H new ATOM 0 HG21 THR A 13 12.657 -6.646 0.874 1.00 0.00 H new ATOM 0 HG22 THR A 13 11.641 -5.601 -0.147 1.00 0.00 H new ATOM 0 HG23 THR A 13 11.699 -5.341 1.613 1.00 0.00 H new ATOM 187 N GLN A 14 8.393 -4.430 -0.409 1.00 0.00 N ATOM 188 CA GLN A 14 8.231 -3.644 -1.672 1.00 0.00 C ATOM 189 C GLN A 14 8.982 -2.311 -1.571 1.00 0.00 C ATOM 190 O GLN A 14 9.294 -1.843 -0.493 1.00 0.00 O ATOM 191 CB GLN A 14 6.721 -3.412 -1.816 1.00 0.00 C ATOM 192 CG GLN A 14 6.201 -2.578 -0.639 1.00 0.00 C ATOM 193 CD GLN A 14 5.249 -3.420 0.215 1.00 0.00 C ATOM 194 OE1 GLN A 14 5.592 -4.507 0.636 1.00 0.00 O ATOM 195 NE2 GLN A 14 4.060 -2.957 0.490 1.00 0.00 N ATOM 0 H GLN A 14 7.925 -4.037 0.408 1.00 0.00 H new ATOM 0 HA GLN A 14 8.640 -4.168 -2.536 1.00 0.00 H new ATOM 0 HB2 GLN A 14 6.512 -2.900 -2.755 1.00 0.00 H new ATOM 0 HB3 GLN A 14 6.200 -4.369 -1.852 1.00 0.00 H new ATOM 0 HG2 GLN A 14 7.036 -2.229 -0.032 1.00 0.00 H new ATOM 0 HG3 GLN A 14 5.685 -1.692 -1.009 1.00 0.00 H new ATOM 0 HE21 GLN A 14 3.774 -2.044 0.136 1.00 0.00 H new ATOM 0 HE22 GLN A 14 3.417 -3.508 1.059 1.00 0.00 H new ATOM 204 N LYS A 15 9.269 -1.694 -2.694 1.00 0.00 N ATOM 205 CA LYS A 15 9.996 -0.385 -2.671 1.00 0.00 C ATOM 206 C LYS A 15 9.007 0.788 -2.613 1.00 0.00 C ATOM 207 O LYS A 15 9.334 1.903 -2.978 1.00 0.00 O ATOM 208 CB LYS A 15 10.801 -0.351 -3.976 1.00 0.00 C ATOM 209 CG LYS A 15 12.206 -0.913 -3.732 1.00 0.00 C ATOM 210 CD LYS A 15 12.543 -1.953 -4.807 1.00 0.00 C ATOM 211 CE LYS A 15 12.611 -1.276 -6.184 1.00 0.00 C ATOM 212 NZ LYS A 15 14.022 -0.808 -6.325 1.00 0.00 N ATOM 0 H LYS A 15 9.031 -2.040 -3.624 1.00 0.00 H new ATOM 0 HA LYS A 15 10.636 -0.292 -1.794 1.00 0.00 H new ATOM 0 HB2 LYS A 15 10.293 -0.936 -4.743 1.00 0.00 H new ATOM 0 HB3 LYS A 15 10.867 0.672 -4.347 1.00 0.00 H new ATOM 0 HG2 LYS A 15 12.939 -0.106 -3.751 1.00 0.00 H new ATOM 0 HG3 LYS A 15 12.259 -1.368 -2.743 1.00 0.00 H new ATOM 0 HD2 LYS A 15 13.496 -2.430 -4.579 1.00 0.00 H new ATOM 0 HD3 LYS A 15 11.788 -2.739 -4.815 1.00 0.00 H new ATOM 0 HE2 LYS A 15 12.347 -1.974 -6.979 1.00 0.00 H new ATOM 0 HE3 LYS A 15 11.912 -0.442 -6.247 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 14.141 -0.335 -7.244 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 14.244 -0.139 -5.560 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 14.665 -1.623 -6.269 1.00 0.00 H new ATOM 226 N ILE A 16 7.804 0.547 -2.159 1.00 0.00 N ATOM 227 CA ILE A 16 6.792 1.641 -2.075 1.00 0.00 C ATOM 228 C ILE A 16 6.035 1.570 -0.734 1.00 0.00 C ATOM 229 O ILE A 16 5.304 0.630 -0.482 1.00 0.00 O ATOM 230 CB ILE A 16 5.860 1.407 -3.272 1.00 0.00 C ATOM 231 CG1 ILE A 16 4.836 2.543 -3.356 1.00 0.00 C ATOM 232 CG2 ILE A 16 5.125 0.068 -3.125 1.00 0.00 C ATOM 233 CD1 ILE A 16 5.528 3.836 -3.795 1.00 0.00 C ATOM 0 H ILE A 16 7.478 -0.366 -1.841 1.00 0.00 H new ATOM 0 HA ILE A 16 7.240 2.634 -2.111 1.00 0.00 H new ATOM 0 HB ILE A 16 6.459 1.383 -4.182 1.00 0.00 H new ATOM 0 HG12 ILE A 16 4.049 2.283 -4.064 1.00 0.00 H new ATOM 0 HG13 ILE A 16 4.359 2.687 -2.387 1.00 0.00 H new ATOM 0 HG21 ILE A 16 4.468 -0.083 -3.982 1.00 0.00 H new ATOM 0 HG22 ILE A 16 5.852 -0.743 -3.078 1.00 0.00 H new ATOM 0 HG23 ILE A 16 4.532 0.077 -2.211 1.00 0.00 H new ATOM 0 HD11 ILE A 16 4.794 4.640 -3.853 1.00 0.00 H new ATOM 0 HD12 ILE A 16 6.299 4.100 -3.071 1.00 0.00 H new ATOM 0 HD13 ILE A 16 5.984 3.690 -4.774 1.00 0.00 H new ATOM 245 N PRO A 17 6.251 2.569 0.089 1.00 0.00 N ATOM 246 CA PRO A 17 5.594 2.620 1.419 1.00 0.00 C ATOM 247 C PRO A 17 4.160 3.153 1.307 1.00 0.00 C ATOM 248 O PRO A 17 3.905 4.137 0.635 1.00 0.00 O ATOM 249 CB PRO A 17 6.465 3.597 2.202 1.00 0.00 C ATOM 250 CG PRO A 17 7.107 4.477 1.172 1.00 0.00 C ATOM 251 CD PRO A 17 7.121 3.727 -0.138 1.00 0.00 C ATOM 0 HA PRO A 17 5.513 1.639 1.888 1.00 0.00 H new ATOM 0 HB2 PRO A 17 5.867 4.182 2.901 1.00 0.00 H new ATOM 0 HB3 PRO A 17 7.216 3.069 2.790 1.00 0.00 H new ATOM 0 HG2 PRO A 17 6.554 5.411 1.071 1.00 0.00 H new ATOM 0 HG3 PRO A 17 8.122 4.738 1.473 1.00 0.00 H new ATOM 0 HD2 PRO A 17 6.750 4.347 -0.954 1.00 0.00 H new ATOM 0 HD3 PRO A 17 8.131 3.417 -0.407 1.00 0.00 H new ATOM 259 N CYS A 18 3.222 2.519 1.972 1.00 0.00 N ATOM 260 CA CYS A 18 1.805 2.995 1.920 1.00 0.00 C ATOM 261 C CYS A 18 1.605 4.157 2.899 1.00 0.00 C ATOM 262 O CYS A 18 2.293 4.259 3.899 1.00 0.00 O ATOM 263 CB CYS A 18 0.952 1.793 2.339 1.00 0.00 C ATOM 264 SG CYS A 18 0.525 0.816 0.878 1.00 0.00 S ATOM 0 H CYS A 18 3.378 1.692 2.548 1.00 0.00 H new ATOM 0 HA CYS A 18 1.532 3.356 0.928 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.498 1.178 3.054 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.045 2.134 2.839 1.00 0.00 H new ATOM 269 N CYS A 19 0.669 5.030 2.621 1.00 0.00 N ATOM 270 CA CYS A 19 0.424 6.187 3.540 1.00 0.00 C ATOM 271 C CYS A 19 -0.034 5.680 4.913 1.00 0.00 C ATOM 272 O CYS A 19 0.478 6.097 5.937 1.00 0.00 O ATOM 273 CB CYS A 19 -0.676 7.017 2.869 1.00 0.00 C ATOM 274 SG CYS A 19 -0.101 8.721 2.669 1.00 0.00 S ATOM 0 H CYS A 19 0.065 4.993 1.800 1.00 0.00 H new ATOM 0 HA CYS A 19 1.324 6.780 3.705 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.929 6.590 1.899 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.583 6.996 3.473 1.00 0.00 H new ATOM 279 N GLY A 20 -0.987 4.781 4.940 1.00 0.00 N ATOM 280 CA GLY A 20 -1.476 4.235 6.241 1.00 0.00 C ATOM 281 C GLY A 20 -0.930 2.817 6.430 1.00 0.00 C ATOM 282 O GLY A 20 0.267 2.604 6.472 1.00 0.00 O ATOM 0 H GLY A 20 -1.448 4.401 4.113 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -1.152 4.875 7.062 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -2.566 4.223 6.257 1.00 0.00 H new ATOM 286 N VAL A 21 -1.803 1.844 6.536 1.00 0.00 N ATOM 287 CA VAL A 21 -1.349 0.426 6.714 1.00 0.00 C ATOM 288 C VAL A 21 -2.077 -0.472 5.709 1.00 0.00 C ATOM 289 O VAL A 21 -2.946 -0.028 4.986 1.00 0.00 O ATOM 290 CB VAL A 21 -1.726 0.026 8.153 1.00 0.00 C ATOM 291 CG1 VAL A 21 -0.773 -1.068 8.644 1.00 0.00 C ATOM 292 CG2 VAL A 21 -1.623 1.232 9.096 1.00 0.00 C ATOM 0 H VAL A 21 -2.815 1.970 6.507 1.00 0.00 H new ATOM 0 HA VAL A 21 -0.277 0.321 6.547 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.753 -0.338 8.152 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.039 -1.352 9.662 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.852 -1.938 7.992 1.00 0.00 H new ATOM 0 HG13 VAL A 21 0.250 -0.693 8.627 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.894 0.927 10.107 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.601 1.611 9.092 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.301 2.016 8.759 1.00 0.00 H new ATOM 302 N CYS A 22 -1.730 -1.731 5.664 1.00 0.00 N ATOM 303 CA CYS A 22 -2.405 -2.660 4.703 1.00 0.00 C ATOM 304 C CYS A 22 -3.330 -3.629 5.447 1.00 0.00 C ATOM 305 O CYS A 22 -2.946 -4.249 6.422 1.00 0.00 O ATOM 306 CB CYS A 22 -1.272 -3.420 4.009 1.00 0.00 C ATOM 307 SG CYS A 22 -1.854 -4.026 2.404 1.00 0.00 S ATOM 0 H CYS A 22 -1.011 -2.158 6.248 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.028 -2.121 3.989 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.410 -2.767 3.873 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.945 -4.255 4.629 1.00 0.00 H new ATOM 312 N SER A 23 -4.545 -3.768 4.979 1.00 0.00 N ATOM 313 CA SER A 23 -5.515 -4.698 5.629 1.00 0.00 C ATOM 314 C SER A 23 -6.252 -5.479 4.541 1.00 0.00 C ATOM 315 O SER A 23 -6.812 -4.895 3.629 1.00 0.00 O ATOM 316 CB SER A 23 -6.479 -3.795 6.406 1.00 0.00 C ATOM 317 OG SER A 23 -6.537 -4.229 7.758 1.00 0.00 O ATOM 0 H SER A 23 -4.909 -3.271 4.166 1.00 0.00 H new ATOM 0 HA SER A 23 -5.039 -5.422 6.290 1.00 0.00 H new ATOM 0 HB2 SER A 23 -6.144 -2.759 6.358 1.00 0.00 H new ATOM 0 HB3 SER A 23 -7.472 -3.831 5.957 1.00 0.00 H new ATOM 0 HG SER A 23 -7.151 -3.654 8.260 1.00 0.00 H new ATOM 323 N HIS A 24 -6.232 -6.790 4.606 1.00 0.00 N ATOM 324 CA HIS A 24 -6.907 -7.610 3.550 1.00 0.00 C ATOM 325 C HIS A 24 -6.315 -7.248 2.179 1.00 0.00 C ATOM 326 O HIS A 24 -7.029 -7.065 1.207 1.00 0.00 O ATOM 327 CB HIS A 24 -8.397 -7.246 3.628 1.00 0.00 C ATOM 328 CG HIS A 24 -9.228 -8.405 3.149 1.00 0.00 C ATOM 329 ND1 HIS A 24 -9.278 -8.780 1.814 1.00 0.00 N ATOM 330 CD2 HIS A 24 -10.048 -9.281 3.815 1.00 0.00 C ATOM 331 CE1 HIS A 24 -10.102 -9.838 1.721 1.00 0.00 C ATOM 332 NE2 HIS A 24 -10.601 -10.184 2.910 1.00 0.00 N ATOM 0 H HIS A 24 -5.777 -7.327 5.345 1.00 0.00 H new ATOM 0 HA HIS A 24 -6.766 -8.681 3.693 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -8.666 -6.992 4.653 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -8.598 -6.365 3.018 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -8.780 -8.334 1.043 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -10.236 -9.272 4.878 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -10.332 -10.347 0.796 1.00 0.00 H new ATOM 340 N ASN A 25 -5.006 -7.130 2.110 1.00 0.00 N ATOM 341 CA ASN A 25 -4.318 -6.762 0.831 1.00 0.00 C ATOM 342 C ASN A 25 -4.801 -5.391 0.326 1.00 0.00 C ATOM 343 O ASN A 25 -4.903 -5.164 -0.864 1.00 0.00 O ATOM 344 CB ASN A 25 -4.679 -7.874 -0.162 1.00 0.00 C ATOM 345 CG ASN A 25 -3.506 -8.108 -1.116 1.00 0.00 C ATOM 346 OD1 ASN A 25 -3.378 -7.431 -2.117 1.00 0.00 O ATOM 347 ND2 ASN A 25 -2.633 -9.042 -0.845 1.00 0.00 N ATOM 0 H ASN A 25 -4.378 -7.276 2.900 1.00 0.00 H new ATOM 0 HA ASN A 25 -3.239 -6.677 0.961 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -4.914 -8.793 0.375 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -5.570 -7.598 -0.726 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -1.846 -9.202 -1.473 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -2.739 -9.611 -0.005 1.00 0.00 H new ATOM 354 N LYS A 26 -5.091 -4.476 1.227 1.00 0.00 N ATOM 355 CA LYS A 26 -5.564 -3.112 0.811 1.00 0.00 C ATOM 356 C LYS A 26 -4.929 -2.043 1.711 1.00 0.00 C ATOM 357 O LYS A 26 -5.042 -2.103 2.921 1.00 0.00 O ATOM 358 CB LYS A 26 -7.086 -3.118 1.011 1.00 0.00 C ATOM 359 CG LYS A 26 -7.734 -4.237 0.188 1.00 0.00 C ATOM 360 CD LYS A 26 -8.347 -3.651 -1.088 1.00 0.00 C ATOM 361 CE LYS A 26 -7.328 -3.730 -2.230 1.00 0.00 C ATOM 362 NZ LYS A 26 -8.115 -3.484 -3.473 1.00 0.00 N ATOM 0 H LYS A 26 -5.020 -4.616 2.235 1.00 0.00 H new ATOM 0 HA LYS A 26 -5.291 -2.888 -0.220 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -7.319 -3.254 2.067 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -7.501 -2.155 0.715 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -6.990 -4.991 -0.068 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -8.504 -4.736 0.777 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -9.251 -4.199 -1.355 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -8.641 -2.615 -0.920 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.541 -2.986 -2.108 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -6.842 -4.705 -2.258 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -7.648 -3.949 -4.277 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -9.074 -3.870 -3.359 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -8.173 -2.461 -3.651 1.00 0.00 H new ATOM 376 N CYS A 27 -4.268 -1.069 1.138 1.00 0.00 N ATOM 377 CA CYS A 27 -3.629 -0.005 1.975 1.00 0.00 C ATOM 378 C CYS A 27 -4.629 1.113 2.291 1.00 0.00 C ATOM 379 O CYS A 27 -5.340 1.581 1.426 1.00 0.00 O ATOM 380 CB CYS A 27 -2.477 0.541 1.132 1.00 0.00 C ATOM 381 SG CYS A 27 -0.970 -0.385 1.510 1.00 0.00 S ATOM 0 H CYS A 27 -4.143 -0.964 0.131 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.285 -0.402 2.930 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.714 0.455 0.072 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.329 1.601 1.341 1.00 0.00 H new ATOM 386 N THR A 28 -4.679 1.545 3.527 1.00 0.00 N ATOM 387 CA THR A 28 -5.626 2.643 3.908 1.00 0.00 C ATOM 388 C THR A 28 -4.949 4.019 3.753 1.00 0.00 C ATOM 389 O THR A 28 -5.480 4.981 4.281 1.00 0.00 O ATOM 390 CB THR A 28 -5.989 2.375 5.377 1.00 0.00 C ATOM 391 OG1 THR A 28 -4.803 2.219 6.145 1.00 0.00 O ATOM 392 CG2 THR A 28 -6.839 1.106 5.477 1.00 0.00 C ATOM 393 OXT THR A 28 -3.914 4.087 3.105 1.00 0.00 O ATOM 0 H THR A 28 -4.105 1.186 4.290 1.00 0.00 H new ATOM 0 HA THR A 28 -6.510 2.658 3.271 1.00 0.00 H new ATOM 0 HB THR A 28 -6.558 3.220 5.764 1.00 0.00 H new ATOM 0 HG1 THR A 28 -5.039 2.050 7.081 1.00 0.00 H new ATOM 0 HG21 THR A 28 -7.094 0.920 6.520 1.00 0.00 H new ATOM 0 HG22 THR A 28 -7.753 1.234 4.897 1.00 0.00 H new ATOM 0 HG23 THR A 28 -6.276 0.259 5.085 1.00 0.00 H new