USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=4 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 -63:sc= 0.0752 USER MOD Single : A 14 GLN : amide:sc= -0.0521 K(o=-0.052,f=-1.2!) 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 HD1:sc= -0.031 X(o=-0.031,f=-0.0027) USER MOD Single : A 25 ASN : amide:sc= -0.115 X(o=-0.12,f=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0.0795 USER MOD ----------------------------------------------------------------- ATOM 25 N CYS A 2 3.061 8.609 -0.705 1.00 0.00 N ATOM 26 CA CYS A 2 2.589 7.247 -0.304 1.00 0.00 C ATOM 27 C CYS A 2 1.423 6.795 -1.193 1.00 0.00 C ATOM 28 O CYS A 2 0.884 7.565 -1.969 1.00 0.00 O ATOM 29 CB CYS A 2 2.133 7.391 1.152 1.00 0.00 C ATOM 30 SG CYS A 2 1.007 8.802 1.313 1.00 0.00 S ATOM 0 HA CYS A 2 3.373 6.497 -0.412 1.00 0.00 H new ATOM 0 HB2 CYS A 2 1.634 6.478 1.477 1.00 0.00 H new ATOM 0 HB3 CYS A 2 2.998 7.530 1.800 1.00 0.00 H new ATOM 35 N LEU A 3 1.030 5.548 -1.086 1.00 0.00 N ATOM 36 CA LEU A 3 -0.102 5.037 -1.923 1.00 0.00 C ATOM 37 C LEU A 3 -1.442 5.489 -1.327 1.00 0.00 C ATOM 38 O LEU A 3 -1.626 5.451 -0.125 1.00 0.00 O ATOM 39 CB LEU A 3 0.011 3.509 -1.880 1.00 0.00 C ATOM 40 CG LEU A 3 1.391 3.071 -2.389 1.00 0.00 C ATOM 41 CD1 LEU A 3 1.956 1.987 -1.469 1.00 0.00 C ATOM 42 CD2 LEU A 3 1.263 2.516 -3.811 1.00 0.00 C ATOM 0 H LEU A 3 1.444 4.862 -0.455 1.00 0.00 H new ATOM 0 HA LEU A 3 -0.056 5.415 -2.944 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.140 3.153 -0.861 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -0.771 3.061 -2.493 1.00 0.00 H new ATOM 0 HG LEU A 3 2.062 3.930 -2.394 1.00 0.00 H new ATOM 0 HD11 LEU A 3 2.936 1.677 -1.831 1.00 0.00 H new ATOM 0 HD12 LEU A 3 2.051 2.382 -0.457 1.00 0.00 H new ATOM 0 HD13 LEU A 3 1.284 1.129 -1.462 1.00 0.00 H new ATOM 0 HD21 LEU A 3 2.244 2.206 -4.170 1.00 0.00 H new ATOM 0 HD22 LEU A 3 0.590 1.659 -3.808 1.00 0.00 H new ATOM 0 HD23 LEU A 3 0.864 3.288 -4.468 1.00 0.00 H new ATOM 54 N PRO A 4 -2.342 5.904 -2.188 1.00 0.00 N ATOM 55 CA PRO A 4 -3.682 6.373 -1.734 1.00 0.00 C ATOM 56 C PRO A 4 -4.497 5.220 -1.127 1.00 0.00 C ATOM 57 O PRO A 4 -4.155 4.065 -1.296 1.00 0.00 O ATOM 58 CB PRO A 4 -4.329 6.902 -3.014 1.00 0.00 C ATOM 59 CG PRO A 4 -3.627 6.183 -4.119 1.00 0.00 C ATOM 60 CD PRO A 4 -2.214 5.971 -3.651 1.00 0.00 C ATOM 0 HA PRO A 4 -3.625 7.128 -0.950 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -5.400 6.701 -3.029 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -4.206 7.981 -3.103 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -4.113 5.231 -4.334 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -3.649 6.767 -5.039 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -1.790 5.054 -4.059 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -1.562 6.788 -3.960 1.00 0.00 H new ATOM 68 N PRO A 5 -5.549 5.581 -0.431 1.00 0.00 N ATOM 69 CA PRO A 5 -6.423 4.568 0.219 1.00 0.00 C ATOM 70 C PRO A 5 -7.185 3.752 -0.833 1.00 0.00 C ATOM 71 O PRO A 5 -7.886 4.298 -1.667 1.00 0.00 O ATOM 72 CB PRO A 5 -7.372 5.408 1.072 1.00 0.00 C ATOM 73 CG PRO A 5 -7.392 6.750 0.416 1.00 0.00 C ATOM 74 CD PRO A 5 -6.028 6.951 -0.189 1.00 0.00 C ATOM 0 HA PRO A 5 -5.869 3.838 0.809 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -8.369 4.969 1.103 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -7.022 5.477 2.102 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -8.166 6.796 -0.350 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -7.614 7.533 1.141 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -6.081 7.526 -1.113 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -5.366 7.493 0.486 1.00 0.00 H new ATOM 82 N GLY A 6 -7.048 2.449 -0.796 1.00 0.00 N ATOM 83 CA GLY A 6 -7.756 1.584 -1.791 1.00 0.00 C ATOM 84 C GLY A 6 -6.738 0.841 -2.670 1.00 0.00 C ATOM 85 O GLY A 6 -7.068 -0.148 -3.299 1.00 0.00 O ATOM 0 H GLY A 6 -6.475 1.946 -0.118 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -8.391 0.866 -1.272 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -8.409 2.195 -2.415 1.00 0.00 H new ATOM 89 N LYS A 7 -5.511 1.308 -2.728 1.00 0.00 N ATOM 90 CA LYS A 7 -4.480 0.626 -3.575 1.00 0.00 C ATOM 91 C LYS A 7 -4.128 -0.754 -2.999 1.00 0.00 C ATOM 92 O LYS A 7 -4.346 -1.009 -1.835 1.00 0.00 O ATOM 93 CB LYS A 7 -3.256 1.549 -3.536 1.00 0.00 C ATOM 94 CG LYS A 7 -3.523 2.799 -4.379 1.00 0.00 C ATOM 95 CD LYS A 7 -3.567 2.421 -5.861 1.00 0.00 C ATOM 96 CE LYS A 7 -3.458 3.688 -6.715 1.00 0.00 C ATOM 97 NZ LYS A 7 -2.791 3.253 -7.974 1.00 0.00 N ATOM 0 H LYS A 7 -5.180 2.132 -2.225 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.837 0.459 -4.591 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.036 1.833 -2.507 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.380 1.023 -3.916 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.467 3.255 -4.082 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.743 3.540 -4.206 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.750 1.739 -6.098 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -4.496 1.897 -6.086 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.441 4.113 -6.917 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -2.877 4.457 -6.206 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -2.682 4.069 -8.609 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -1.854 2.859 -7.752 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -3.370 2.526 -8.441 1.00 0.00 H new ATOM 111 N PRO A 8 -3.589 -1.600 -3.845 1.00 0.00 N ATOM 112 CA PRO A 8 -3.202 -2.969 -3.413 1.00 0.00 C ATOM 113 C PRO A 8 -1.909 -2.939 -2.582 1.00 0.00 C ATOM 114 O PRO A 8 -1.098 -2.037 -2.703 1.00 0.00 O ATOM 115 CB PRO A 8 -2.977 -3.709 -4.729 1.00 0.00 C ATOM 116 CG PRO A 8 -2.641 -2.646 -5.727 1.00 0.00 C ATOM 117 CD PRO A 8 -3.300 -1.371 -5.269 1.00 0.00 C ATOM 0 HA PRO A 8 -3.955 -3.440 -2.780 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -2.168 -4.434 -4.639 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -3.868 -4.261 -5.027 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -1.561 -2.515 -5.799 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -2.995 -2.926 -6.719 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -2.643 -0.512 -5.408 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -4.211 -1.170 -5.832 1.00 0.00 H new ATOM 125 N CYS A 9 -1.712 -3.931 -1.750 1.00 0.00 N ATOM 126 CA CYS A 9 -0.476 -3.995 -0.907 1.00 0.00 C ATOM 127 C CYS A 9 0.119 -5.407 -0.979 1.00 0.00 C ATOM 128 O CYS A 9 -0.601 -6.387 -1.039 1.00 0.00 O ATOM 129 CB CYS A 9 -0.939 -3.670 0.516 1.00 0.00 C ATOM 130 SG CYS A 9 0.371 -4.070 1.702 1.00 0.00 S ATOM 0 H CYS A 9 -2.360 -4.707 -1.617 1.00 0.00 H new ATOM 0 HA CYS A 9 0.296 -3.301 -1.240 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.198 -2.614 0.590 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.840 -4.236 0.752 1.00 0.00 H new ATOM 135 N TYR A 10 1.423 -5.517 -0.982 1.00 0.00 N ATOM 136 CA TYR A 10 2.064 -6.867 -1.060 1.00 0.00 C ATOM 137 C TYR A 10 2.990 -7.099 0.139 1.00 0.00 C ATOM 138 O TYR A 10 3.588 -6.176 0.664 1.00 0.00 O ATOM 139 CB TYR A 10 2.862 -6.851 -2.368 1.00 0.00 C ATOM 140 CG TYR A 10 1.908 -6.778 -3.537 1.00 0.00 C ATOM 141 CD1 TYR A 10 1.336 -7.947 -4.052 1.00 0.00 C ATOM 142 CD2 TYR A 10 1.590 -5.537 -4.106 1.00 0.00 C ATOM 143 CE1 TYR A 10 0.449 -7.878 -5.131 1.00 0.00 C ATOM 144 CE2 TYR A 10 0.705 -5.467 -5.186 1.00 0.00 C ATOM 145 CZ TYR A 10 0.134 -6.636 -5.699 1.00 0.00 C ATOM 146 OH TYR A 10 -0.740 -6.568 -6.765 1.00 0.00 O ATOM 0 H TYR A 10 2.072 -4.732 -0.934 1.00 0.00 H new ATOM 0 HA TYR A 10 1.328 -7.671 -1.040 1.00 0.00 H new ATOM 0 HB2 TYR A 10 3.539 -5.997 -2.383 1.00 0.00 H new ATOM 0 HB3 TYR A 10 3.478 -7.747 -2.442 1.00 0.00 H new ATOM 0 HD1 TYR A 10 1.580 -8.904 -3.615 1.00 0.00 H new ATOM 0 HD2 TYR A 10 2.029 -4.634 -3.709 1.00 0.00 H new ATOM 0 HE1 TYR A 10 0.007 -8.781 -5.526 1.00 0.00 H new ATOM 0 HE2 TYR A 10 0.462 -4.510 -5.624 1.00 0.00 H new ATOM 0 HH TYR A 10 -0.851 -5.633 -7.038 1.00 0.00 H new ATOM 156 N GLY A 11 3.110 -8.329 0.576 1.00 0.00 N ATOM 157 CA GLY A 11 3.988 -8.638 1.743 1.00 0.00 C ATOM 158 C GLY A 11 5.315 -9.227 1.254 1.00 0.00 C ATOM 159 O GLY A 11 5.360 -9.957 0.280 1.00 0.00 O ATOM 0 H GLY A 11 2.634 -9.135 0.171 1.00 0.00 H new ATOM 0 HA2 GLY A 11 4.173 -7.732 2.320 1.00 0.00 H new ATOM 0 HA3 GLY A 11 3.490 -9.344 2.408 1.00 0.00 H new ATOM 163 N ALA A 12 6.394 -8.911 1.932 1.00 0.00 N ATOM 164 CA ALA A 12 7.744 -9.437 1.539 1.00 0.00 C ATOM 165 C ALA A 12 8.091 -9.056 0.088 1.00 0.00 C ATOM 166 O ALA A 12 8.846 -9.743 -0.574 1.00 0.00 O ATOM 167 CB ALA A 12 7.643 -10.957 1.693 1.00 0.00 C ATOM 0 H ALA A 12 6.398 -8.303 2.751 1.00 0.00 H new ATOM 0 HA ALA A 12 8.535 -9.015 2.159 1.00 0.00 H new ATOM 0 HB1 ALA A 12 8.595 -11.414 1.423 1.00 0.00 H new ATOM 0 HB2 ALA A 12 7.403 -11.203 2.727 1.00 0.00 H new ATOM 0 HB3 ALA A 12 6.859 -11.338 1.038 1.00 0.00 H new ATOM 173 N THR A 13 7.554 -7.959 -0.399 1.00 0.00 N ATOM 174 CA THR A 13 7.851 -7.515 -1.799 1.00 0.00 C ATOM 175 C THR A 13 7.148 -6.180 -2.086 1.00 0.00 C ATOM 176 O THR A 13 6.332 -6.065 -2.984 1.00 0.00 O ATOM 177 CB THR A 13 7.308 -8.628 -2.712 1.00 0.00 C ATOM 178 OG1 THR A 13 7.702 -8.374 -4.052 1.00 0.00 O ATOM 179 CG2 THR A 13 5.778 -8.679 -2.622 1.00 0.00 C ATOM 0 H THR A 13 6.919 -7.350 0.118 1.00 0.00 H new ATOM 0 HA THR A 13 8.917 -7.356 -1.962 1.00 0.00 H new ATOM 0 HB THR A 13 7.713 -9.587 -2.390 1.00 0.00 H new ATOM 0 HG1 THR A 13 7.297 -7.536 -4.359 1.00 0.00 H new ATOM 0 HG21 THR A 13 5.401 -9.469 -3.271 1.00 0.00 H new ATOM 0 HG22 THR A 13 5.481 -8.882 -1.593 1.00 0.00 H new ATOM 0 HG23 THR A 13 5.363 -7.722 -2.938 1.00 0.00 H new ATOM 187 N GLN A 14 7.462 -5.170 -1.323 1.00 0.00 N ATOM 188 CA GLN A 14 6.814 -3.845 -1.542 1.00 0.00 C ATOM 189 C GLN A 14 7.743 -2.707 -1.099 1.00 0.00 C ATOM 190 O GLN A 14 7.907 -2.454 0.079 1.00 0.00 O ATOM 191 CB GLN A 14 5.549 -3.875 -0.677 1.00 0.00 C ATOM 192 CG GLN A 14 4.481 -2.965 -1.294 1.00 0.00 C ATOM 193 CD GLN A 14 3.442 -2.584 -0.232 1.00 0.00 C ATOM 194 OE1 GLN A 14 3.427 -3.136 0.852 1.00 0.00 O ATOM 195 NE2 GLN A 14 2.563 -1.658 -0.500 1.00 0.00 N ATOM 0 H GLN A 14 8.137 -5.204 -0.559 1.00 0.00 H new ATOM 0 HA GLN A 14 6.588 -3.670 -2.594 1.00 0.00 H new ATOM 0 HB2 GLN A 14 5.172 -4.895 -0.602 1.00 0.00 H new ATOM 0 HB3 GLN A 14 5.781 -3.545 0.336 1.00 0.00 H new ATOM 0 HG2 GLN A 14 4.946 -2.066 -1.699 1.00 0.00 H new ATOM 0 HG3 GLN A 14 3.994 -3.474 -2.126 1.00 0.00 H new ATOM 0 HE21 GLN A 14 2.573 -1.193 -1.408 1.00 0.00 H new ATOM 0 HE22 GLN A 14 1.866 -1.399 0.198 1.00 0.00 H new ATOM 204 N LYS A 15 8.343 -2.012 -2.036 1.00 0.00 N ATOM 205 CA LYS A 15 9.251 -0.879 -1.668 1.00 0.00 C ATOM 206 C LYS A 15 8.463 0.440 -1.592 1.00 0.00 C ATOM 207 O LYS A 15 9.024 1.516 -1.691 1.00 0.00 O ATOM 208 CB LYS A 15 10.303 -0.832 -2.782 1.00 0.00 C ATOM 209 CG LYS A 15 11.471 0.062 -2.353 1.00 0.00 C ATOM 210 CD LYS A 15 12.739 -0.783 -2.206 1.00 0.00 C ATOM 211 CE LYS A 15 13.779 -0.014 -1.383 1.00 0.00 C ATOM 212 NZ LYS A 15 14.498 0.850 -2.366 1.00 0.00 N ATOM 0 H LYS A 15 8.244 -2.180 -3.037 1.00 0.00 H new ATOM 0 HA LYS A 15 9.709 -1.019 -0.689 1.00 0.00 H new ATOM 0 HB2 LYS A 15 10.663 -1.838 -2.998 1.00 0.00 H new ATOM 0 HB3 LYS A 15 9.857 -0.449 -3.700 1.00 0.00 H new ATOM 0 HG2 LYS A 15 11.630 0.849 -3.091 1.00 0.00 H new ATOM 0 HG3 LYS A 15 11.238 0.553 -1.408 1.00 0.00 H new ATOM 0 HD2 LYS A 15 12.503 -1.729 -1.719 1.00 0.00 H new ATOM 0 HD3 LYS A 15 13.144 -1.023 -3.189 1.00 0.00 H new ATOM 0 HE2 LYS A 15 13.302 0.585 -0.607 1.00 0.00 H new ATOM 0 HE3 LYS A 15 14.466 -0.696 -0.882 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 15.226 1.406 -1.873 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 14.949 0.253 -3.088 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 13.821 1.494 -2.823 1.00 0.00 H new ATOM 226 N ILE A 16 7.169 0.361 -1.414 1.00 0.00 N ATOM 227 CA ILE A 16 6.336 1.592 -1.328 1.00 0.00 C ATOM 228 C ILE A 16 5.284 1.443 -0.213 1.00 0.00 C ATOM 229 O ILE A 16 4.403 0.608 -0.294 1.00 0.00 O ATOM 230 CB ILE A 16 5.685 1.717 -2.714 1.00 0.00 C ATOM 231 CG1 ILE A 16 4.910 3.037 -2.802 1.00 0.00 C ATOM 232 CG2 ILE A 16 4.731 0.544 -2.973 1.00 0.00 C ATOM 233 CD1 ILE A 16 5.783 4.105 -3.464 1.00 0.00 C ATOM 0 H ILE A 16 6.652 -0.514 -1.324 1.00 0.00 H new ATOM 0 HA ILE A 16 6.914 2.482 -1.079 1.00 0.00 H new ATOM 0 HB ILE A 16 6.471 1.700 -3.469 1.00 0.00 H new ATOM 0 HG12 ILE A 16 3.995 2.895 -3.376 1.00 0.00 H new ATOM 0 HG13 ILE A 16 4.613 3.363 -1.805 1.00 0.00 H new ATOM 0 HG21 ILE A 16 4.281 0.652 -3.960 1.00 0.00 H new ATOM 0 HG22 ILE A 16 5.286 -0.393 -2.928 1.00 0.00 H new ATOM 0 HG23 ILE A 16 3.947 0.538 -2.215 1.00 0.00 H new ATOM 0 HD11 ILE A 16 5.229 5.042 -3.525 1.00 0.00 H new ATOM 0 HD12 ILE A 16 6.686 4.255 -2.872 1.00 0.00 H new ATOM 0 HD13 ILE A 16 6.057 3.780 -4.468 1.00 0.00 H new ATOM 245 N PRO A 17 5.427 2.254 0.808 1.00 0.00 N ATOM 246 CA PRO A 17 4.490 2.208 1.960 1.00 0.00 C ATOM 247 C PRO A 17 3.167 2.906 1.618 1.00 0.00 C ATOM 248 O PRO A 17 3.137 3.878 0.884 1.00 0.00 O ATOM 249 CB PRO A 17 5.233 2.975 3.051 1.00 0.00 C ATOM 250 CG PRO A 17 6.159 3.898 2.323 1.00 0.00 C ATOM 251 CD PRO A 17 6.468 3.276 0.986 1.00 0.00 C ATOM 0 HA PRO A 17 4.227 1.191 2.252 1.00 0.00 H new ATOM 0 HB2 PRO A 17 4.540 3.531 3.683 1.00 0.00 H new ATOM 0 HB3 PRO A 17 5.785 2.297 3.702 1.00 0.00 H new ATOM 0 HG2 PRO A 17 5.698 4.877 2.192 1.00 0.00 H new ATOM 0 HG3 PRO A 17 7.074 4.051 2.895 1.00 0.00 H new ATOM 0 HD2 PRO A 17 6.438 4.017 0.187 1.00 0.00 H new ATOM 0 HD3 PRO A 17 7.464 2.834 0.974 1.00 0.00 H new ATOM 259 N CYS A 18 2.077 2.424 2.163 1.00 0.00 N ATOM 260 CA CYS A 18 0.749 3.061 1.891 1.00 0.00 C ATOM 261 C CYS A 18 0.615 4.342 2.723 1.00 0.00 C ATOM 262 O CYS A 18 1.225 4.471 3.769 1.00 0.00 O ATOM 263 CB CYS A 18 -0.300 2.028 2.334 1.00 0.00 C ATOM 264 SG CYS A 18 0.050 0.419 1.575 1.00 0.00 S ATOM 0 H CYS A 18 2.049 1.616 2.785 1.00 0.00 H new ATOM 0 HA CYS A 18 0.628 3.332 0.842 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.294 1.935 3.420 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.296 2.365 2.048 1.00 0.00 H new ATOM 269 N CYS A 19 -0.179 5.289 2.276 1.00 0.00 N ATOM 270 CA CYS A 19 -0.349 6.557 3.060 1.00 0.00 C ATOM 271 C CYS A 19 -0.769 6.225 4.498 1.00 0.00 C ATOM 272 O CYS A 19 -0.369 6.887 5.438 1.00 0.00 O ATOM 273 CB CYS A 19 -1.452 7.347 2.347 1.00 0.00 C ATOM 274 SG CYS A 19 -0.805 8.062 0.811 1.00 0.00 S ATOM 0 H CYS A 19 -0.713 5.240 1.408 1.00 0.00 H new ATOM 0 HA CYS A 19 0.576 7.131 3.113 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.296 6.693 2.127 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.824 8.138 2.998 1.00 0.00 H new ATOM 279 N GLY A 20 -1.557 5.192 4.671 1.00 0.00 N ATOM 280 CA GLY A 20 -1.996 4.791 6.037 1.00 0.00 C ATOM 281 C GLY A 20 -1.270 3.501 6.426 1.00 0.00 C ATOM 282 O GLY A 20 -0.133 3.529 6.862 1.00 0.00 O ATOM 0 H GLY A 20 -1.916 4.607 3.916 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -1.772 5.581 6.753 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -3.075 4.638 6.058 1.00 0.00 H new ATOM 286 N VAL A 21 -1.913 2.368 6.260 1.00 0.00 N ATOM 287 CA VAL A 21 -1.258 1.065 6.610 1.00 0.00 C ATOM 288 C VAL A 21 -1.684 -0.017 5.610 1.00 0.00 C ATOM 289 O VAL A 21 -2.491 0.220 4.733 1.00 0.00 O ATOM 290 CB VAL A 21 -1.752 0.699 8.024 1.00 0.00 C ATOM 291 CG1 VAL A 21 -0.725 -0.208 8.707 1.00 0.00 C ATOM 292 CG2 VAL A 21 -1.946 1.958 8.879 1.00 0.00 C ATOM 0 H VAL A 21 -2.863 2.289 5.897 1.00 0.00 H new ATOM 0 HA VAL A 21 -0.171 1.143 6.577 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.708 0.184 7.929 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.075 -0.466 9.706 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.597 -1.118 8.121 1.00 0.00 H new ATOM 0 HG13 VAL A 21 0.229 0.314 8.780 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -2.295 1.673 9.872 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.998 2.489 8.966 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.683 2.608 8.408 1.00 0.00 H new ATOM 302 N CYS A 22 -1.151 -1.202 5.742 1.00 0.00 N ATOM 303 CA CYS A 22 -1.534 -2.304 4.807 1.00 0.00 C ATOM 304 C CYS A 22 -2.555 -3.226 5.479 1.00 0.00 C ATOM 305 O CYS A 22 -2.306 -3.775 6.537 1.00 0.00 O ATOM 306 CB CYS A 22 -0.234 -3.056 4.500 1.00 0.00 C ATOM 307 SG CYS A 22 0.449 -2.464 2.930 1.00 0.00 S ATOM 0 H CYS A 22 -0.468 -1.456 6.455 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.996 -1.928 3.894 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.486 -2.902 5.303 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.425 -4.128 4.445 1.00 0.00 H new ATOM 312 N SER A 23 -3.708 -3.393 4.877 1.00 0.00 N ATOM 313 CA SER A 23 -4.755 -4.273 5.482 1.00 0.00 C ATOM 314 C SER A 23 -5.440 -5.100 4.394 1.00 0.00 C ATOM 315 O SER A 23 -5.824 -4.578 3.363 1.00 0.00 O ATOM 316 CB SER A 23 -5.752 -3.311 6.130 1.00 0.00 C ATOM 317 OG SER A 23 -5.150 -2.700 7.264 1.00 0.00 O ATOM 0 H SER A 23 -3.969 -2.957 3.992 1.00 0.00 H new ATOM 0 HA SER A 23 -4.339 -4.977 6.203 1.00 0.00 H new ATOM 0 HB2 SER A 23 -6.058 -2.550 5.413 1.00 0.00 H new ATOM 0 HB3 SER A 23 -6.652 -3.849 6.428 1.00 0.00 H new ATOM 0 HG SER A 23 -5.787 -2.082 7.679 1.00 0.00 H new ATOM 323 N HIS A 24 -5.593 -6.386 4.615 1.00 0.00 N ATOM 324 CA HIS A 24 -6.248 -7.269 3.596 1.00 0.00 C ATOM 325 C HIS A 24 -5.575 -7.086 2.225 1.00 0.00 C ATOM 326 O HIS A 24 -6.229 -7.070 1.198 1.00 0.00 O ATOM 327 CB HIS A 24 -7.716 -6.818 3.551 1.00 0.00 C ATOM 328 CG HIS A 24 -8.424 -7.263 4.805 1.00 0.00 C ATOM 329 ND1 HIS A 24 -9.301 -8.335 4.818 1.00 0.00 N ATOM 330 CD2 HIS A 24 -8.393 -6.785 6.093 1.00 0.00 C ATOM 331 CE1 HIS A 24 -9.761 -8.466 6.077 1.00 0.00 C ATOM 332 NE2 HIS A 24 -9.240 -7.548 6.893 1.00 0.00 N ATOM 0 H HIS A 24 -5.290 -6.864 5.463 1.00 0.00 H new ATOM 0 HA HIS A 24 -6.163 -8.326 3.850 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -7.770 -5.733 3.457 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -8.209 -7.239 2.675 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -7.803 -5.947 6.433 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -10.466 -9.222 6.388 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -9.423 -7.430 7.890 1.00 0.00 H new ATOM 340 N ASN A 25 -4.264 -6.944 2.214 1.00 0.00 N ATOM 341 CA ASN A 25 -3.514 -6.752 0.931 1.00 0.00 C ATOM 342 C ASN A 25 -3.929 -5.433 0.258 1.00 0.00 C ATOM 343 O ASN A 25 -4.078 -5.361 -0.950 1.00 0.00 O ATOM 344 CB ASN A 25 -3.876 -7.965 0.062 1.00 0.00 C ATOM 345 CG ASN A 25 -2.600 -8.709 -0.339 1.00 0.00 C ATOM 346 OD1 ASN A 25 -1.962 -9.334 0.487 1.00 0.00 O ATOM 347 ND2 ASN A 25 -2.198 -8.673 -1.581 1.00 0.00 N ATOM 0 H ASN A 25 -3.680 -6.954 3.050 1.00 0.00 H new ATOM 0 HA ASN A 25 -2.437 -6.687 1.089 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -4.541 -8.632 0.610 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -4.414 -7.640 -0.828 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -1.350 -9.168 -1.857 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -2.732 -8.149 -2.275 1.00 0.00 H new ATOM 354 N LYS A 26 -4.105 -4.386 1.034 1.00 0.00 N ATOM 355 CA LYS A 26 -4.500 -3.059 0.455 1.00 0.00 C ATOM 356 C LYS A 26 -3.765 -1.924 1.179 1.00 0.00 C ATOM 357 O LYS A 26 -3.069 -2.141 2.149 1.00 0.00 O ATOM 358 CB LYS A 26 -6.009 -2.926 0.693 1.00 0.00 C ATOM 359 CG LYS A 26 -6.739 -4.173 0.192 1.00 0.00 C ATOM 360 CD LYS A 26 -8.229 -3.864 0.018 1.00 0.00 C ATOM 361 CE LYS A 26 -8.794 -3.298 1.326 1.00 0.00 C ATOM 362 NZ LYS A 26 -10.267 -3.512 1.244 1.00 0.00 N ATOM 0 H LYS A 26 -3.991 -4.394 2.048 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.247 -2.999 -0.604 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.205 -2.784 1.756 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.388 -2.043 0.178 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -6.312 -4.500 -0.756 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -6.608 -4.992 0.899 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -8.370 -3.147 -0.791 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -8.768 -4.769 -0.261 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -8.370 -3.808 2.191 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -8.556 -2.240 1.432 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -10.719 -3.148 2.107 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -10.645 -3.009 0.416 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -10.465 -4.529 1.152 1.00 0.00 H new ATOM 376 N CYS A 27 -3.939 -0.711 0.716 1.00 0.00 N ATOM 377 CA CYS A 27 -3.281 0.459 1.370 1.00 0.00 C ATOM 378 C CYS A 27 -4.352 1.349 2.010 1.00 0.00 C ATOM 379 O CYS A 27 -5.067 2.051 1.323 1.00 0.00 O ATOM 380 CB CYS A 27 -2.570 1.214 0.241 1.00 0.00 C ATOM 381 SG CYS A 27 -0.997 0.407 -0.154 1.00 0.00 S ATOM 0 H CYS A 27 -4.514 -0.481 -0.094 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.583 0.160 2.152 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.205 1.242 -0.644 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.393 2.247 0.539 1.00 0.00 H new ATOM 386 N THR A 28 -4.474 1.317 3.313 1.00 0.00 N ATOM 387 CA THR A 28 -5.510 2.160 3.989 1.00 0.00 C ATOM 388 C THR A 28 -4.928 3.538 4.360 1.00 0.00 C ATOM 389 O THR A 28 -5.321 4.076 5.383 1.00 0.00 O ATOM 390 CB THR A 28 -5.926 1.373 5.246 1.00 0.00 C ATOM 391 OG1 THR A 28 -4.779 1.107 6.052 1.00 0.00 O ATOM 392 CG2 THR A 28 -6.593 0.056 4.833 1.00 0.00 C ATOM 393 OXT THR A 28 -4.107 4.035 3.606 1.00 0.00 O ATOM 0 H THR A 28 -3.904 0.746 3.937 1.00 0.00 H new ATOM 0 HA THR A 28 -6.365 2.353 3.342 1.00 0.00 H new ATOM 0 HB THR A 28 -6.635 1.966 5.824 1.00 0.00 H new ATOM 0 HG1 THR A 28 -5.049 0.608 6.851 1.00 0.00 H new ATOM 0 HG21 THR A 28 -6.886 -0.499 5.724 1.00 0.00 H new ATOM 0 HG22 THR A 28 -7.476 0.269 4.231 1.00 0.00 H new ATOM 0 HG23 THR A 28 -5.891 -0.540 4.249 1.00 0.00 H new