USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 207 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 31 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 31 ASN C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.0823 (180deg=-0.0823) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ -166:sc= -0.0411 (180deg=-0.251) USER MOD Single : A 14 LYS NZ :NH3+ -113:sc= 1.25 (180deg=-0.354) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= -0.031 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 166:sc= -0.0818 (180deg=-0.454) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 147:sc= 1.16 (180deg=0.393) USER MOD Single : A 31 ASN : amide:sc=-0.000419 K(o=-0.00042,f=-1.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.090 3.567 3.066 1.00 0.00 N ATOM 2 CA GLY A 1 4.075 4.469 1.931 1.00 0.00 C ATOM 3 C GLY A 1 4.812 3.917 0.720 1.00 0.00 C ATOM 4 O GLY A 1 4.585 4.370 -0.405 1.00 0.00 O ATOM 0 H2 GLY A 1 3.573 3.998 3.859 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.042 4.679 1.655 1.00 0.00 H new ATOM 0 HA3 GLY A 1 4.526 5.417 2.222 1.00 0.00 H new ATOM 8 N SER A 2 5.692 2.948 0.944 1.00 0.00 N ATOM 9 CA SER A 2 6.466 2.350 -0.140 1.00 0.00 C ATOM 10 C SER A 2 5.686 1.230 -0.831 1.00 0.00 C ATOM 11 O SER A 2 5.357 0.212 -0.221 1.00 0.00 O ATOM 12 CB SER A 2 7.792 1.820 0.400 1.00 0.00 C ATOM 13 OG SER A 2 8.542 2.858 1.007 1.00 0.00 O ATOM 0 H SER A 2 5.888 2.559 1.866 1.00 0.00 H new ATOM 0 HA SER A 2 6.664 3.122 -0.883 1.00 0.00 H new ATOM 0 HB2 SER A 2 7.603 1.030 1.126 1.00 0.00 H new ATOM 0 HB3 SER A 2 8.368 1.376 -0.412 1.00 0.00 H new ATOM 0 HG SER A 2 9.386 2.495 1.347 1.00 0.00 H new ATOM 19 N ILE A 3 5.392 1.434 -2.108 1.00 0.00 N ATOM 20 CA ILE A 3 4.642 0.460 -2.901 1.00 0.00 C ATOM 21 C ILE A 3 5.469 -0.800 -3.213 1.00 0.00 C ATOM 22 O ILE A 3 5.039 -1.910 -2.892 1.00 0.00 O ATOM 23 CB ILE A 3 4.114 1.087 -4.225 1.00 0.00 C ATOM 24 CG1 ILE A 3 2.936 2.034 -3.961 1.00 0.00 C ATOM 25 CG2 ILE A 3 3.698 0.007 -5.218 1.00 0.00 C ATOM 26 CD1 ILE A 3 3.305 3.305 -3.229 1.00 0.00 C ATOM 0 H ILE A 3 5.663 2.272 -2.623 1.00 0.00 H new ATOM 0 HA ILE A 3 3.791 0.161 -2.289 1.00 0.00 H new ATOM 0 HB ILE A 3 4.932 1.663 -4.658 1.00 0.00 H new ATOM 0 HG12 ILE A 3 2.478 2.299 -4.914 1.00 0.00 H new ATOM 0 HG13 ILE A 3 2.181 1.502 -3.382 1.00 0.00 H new ATOM 0 HG21 ILE A 3 3.334 0.475 -6.133 1.00 0.00 H new ATOM 0 HG22 ILE A 3 4.556 -0.624 -5.450 1.00 0.00 H new ATOM 0 HG23 ILE A 3 2.907 -0.603 -4.782 1.00 0.00 H new ATOM 0 HD11 ILE A 3 2.413 3.914 -3.085 1.00 0.00 H new ATOM 0 HD12 ILE A 3 3.734 3.055 -2.259 1.00 0.00 H new ATOM 0 HD13 ILE A 3 4.035 3.863 -3.815 1.00 0.00 H new ATOM 38 N PRO A 4 6.656 -0.659 -3.852 1.00 0.00 N ATOM 39 CA PRO A 4 7.504 -1.810 -4.212 1.00 0.00 C ATOM 40 C PRO A 4 7.973 -2.621 -3.008 1.00 0.00 C ATOM 41 O PRO A 4 8.275 -3.804 -3.133 1.00 0.00 O ATOM 42 CB PRO A 4 8.707 -1.174 -4.923 1.00 0.00 C ATOM 43 CG PRO A 4 8.704 0.251 -4.492 1.00 0.00 C ATOM 44 CD PRO A 4 7.262 0.612 -4.295 1.00 0.00 C ATOM 0 HA PRO A 4 6.950 -2.522 -4.824 1.00 0.00 H new ATOM 0 HB2 PRO A 4 9.637 -1.669 -4.643 1.00 0.00 H new ATOM 0 HB3 PRO A 4 8.615 -1.258 -6.006 1.00 0.00 H new ATOM 0 HG2 PRO A 4 9.270 0.382 -3.570 1.00 0.00 H new ATOM 0 HG3 PRO A 4 9.168 0.889 -5.244 1.00 0.00 H new ATOM 0 HD2 PRO A 4 7.141 1.398 -3.549 1.00 0.00 H new ATOM 0 HD3 PRO A 4 6.808 0.975 -5.217 1.00 0.00 H new ATOM 52 N ALA A 5 8.047 -1.976 -1.853 1.00 0.00 N ATOM 53 CA ALA A 5 8.496 -2.640 -0.638 1.00 0.00 C ATOM 54 C ALA A 5 7.506 -3.707 -0.177 1.00 0.00 C ATOM 55 O ALA A 5 7.900 -4.811 0.186 1.00 0.00 O ATOM 56 CB ALA A 5 8.723 -1.621 0.467 1.00 0.00 C ATOM 0 H ALA A 5 7.802 -0.993 -1.732 1.00 0.00 H new ATOM 0 HA ALA A 5 9.438 -3.139 -0.864 1.00 0.00 H new ATOM 0 HB1 ALA A 5 9.058 -2.132 1.370 1.00 0.00 H new ATOM 0 HB2 ALA A 5 9.482 -0.905 0.152 1.00 0.00 H new ATOM 0 HB3 ALA A 5 7.791 -1.094 0.673 1.00 0.00 H new ATOM 62 N CYS A 6 6.225 -3.367 -0.173 1.00 0.00 N ATOM 63 CA CYS A 6 5.201 -4.307 0.265 1.00 0.00 C ATOM 64 C CYS A 6 4.802 -5.273 -0.848 1.00 0.00 C ATOM 65 O CYS A 6 4.813 -6.487 -0.655 1.00 0.00 O ATOM 66 CB CYS A 6 3.967 -3.566 0.771 1.00 0.00 C ATOM 67 SG CYS A 6 2.784 -4.633 1.651 1.00 0.00 S ATOM 0 H CYS A 6 5.871 -2.456 -0.465 1.00 0.00 H new ATOM 0 HA CYS A 6 5.630 -4.889 1.081 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.284 -2.763 1.437 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.462 -3.099 -0.075 1.00 0.00 H new ATOM 72 N GLY A 7 4.434 -4.721 -2.002 1.00 0.00 N ATOM 73 CA GLY A 7 4.013 -5.544 -3.126 1.00 0.00 C ATOM 74 C GLY A 7 2.724 -6.298 -2.837 1.00 0.00 C ATOM 75 O GLY A 7 2.488 -7.372 -3.386 1.00 0.00 O ATOM 0 H GLY A 7 4.420 -3.717 -2.180 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.873 -4.913 -4.004 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.802 -6.256 -3.368 1.00 0.00 H new ATOM 79 N GLU A 8 1.889 -5.727 -1.975 1.00 0.00 N ATOM 80 CA GLU A 8 0.621 -6.341 -1.609 1.00 0.00 C ATOM 81 C GLU A 8 -0.525 -5.629 -2.319 1.00 0.00 C ATOM 82 O GLU A 8 -0.380 -4.479 -2.729 1.00 0.00 O ATOM 83 CB GLU A 8 0.439 -6.296 -0.092 1.00 0.00 C ATOM 84 CG GLU A 8 -0.135 -7.576 0.486 1.00 0.00 C ATOM 85 CD GLU A 8 -1.631 -7.670 0.324 1.00 0.00 C ATOM 86 OE1 GLU A 8 -2.350 -6.992 1.088 1.00 0.00 O ATOM 87 OE2 GLU A 8 -2.084 -8.406 -0.570 1.00 0.00 O ATOM 0 H GLU A 8 2.071 -4.835 -1.515 1.00 0.00 H new ATOM 0 HA GLU A 8 0.621 -7.385 -1.922 1.00 0.00 H new ATOM 0 HB2 GLU A 8 1.403 -6.095 0.376 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -0.218 -5.465 0.163 1.00 0.00 H new ATOM 0 HG2 GLU A 8 0.333 -8.431 -0.001 1.00 0.00 H new ATOM 0 HG3 GLU A 8 0.116 -7.636 1.545 1.00 0.00 H new ATOM 94 N SER A 9 -1.656 -6.302 -2.468 1.00 0.00 N ATOM 95 CA SER A 9 -2.804 -5.709 -3.144 1.00 0.00 C ATOM 96 C SER A 9 -4.052 -5.748 -2.267 1.00 0.00 C ATOM 97 O SER A 9 -4.470 -6.806 -1.801 1.00 0.00 O ATOM 98 CB SER A 9 -3.061 -6.443 -4.461 1.00 0.00 C ATOM 99 OG SER A 9 -1.889 -6.469 -5.260 1.00 0.00 O ATOM 0 H SER A 9 -1.805 -7.254 -2.133 1.00 0.00 H new ATOM 0 HA SER A 9 -2.576 -4.663 -3.347 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.390 -7.462 -4.257 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.867 -5.951 -5.005 1.00 0.00 H new ATOM 0 HG SER A 9 -2.074 -6.944 -6.097 1.00 0.00 H new ATOM 105 N CYS A 10 -4.650 -4.586 -2.059 1.00 0.00 N ATOM 106 CA CYS A 10 -5.851 -4.485 -1.250 1.00 0.00 C ATOM 107 C CYS A 10 -7.104 -4.512 -2.115 1.00 0.00 C ATOM 108 O CYS A 10 -7.152 -3.915 -3.192 1.00 0.00 O ATOM 109 CB CYS A 10 -5.816 -3.222 -0.394 1.00 0.00 C ATOM 110 SG CYS A 10 -5.277 -1.725 -1.280 1.00 0.00 S ATOM 0 H CYS A 10 -4.322 -3.699 -2.440 1.00 0.00 H new ATOM 0 HA CYS A 10 -5.883 -5.351 -0.589 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -6.811 -3.048 0.016 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -5.148 -3.389 0.451 1.00 0.00 H new ATOM 115 N PHE A 11 -8.113 -5.214 -1.630 1.00 0.00 N ATOM 116 CA PHE A 11 -9.383 -5.349 -2.326 1.00 0.00 C ATOM 117 C PHE A 11 -10.492 -5.604 -1.311 1.00 0.00 C ATOM 118 O PHE A 11 -10.641 -4.847 -0.355 1.00 0.00 O ATOM 119 CB PHE A 11 -9.308 -6.475 -3.375 1.00 0.00 C ATOM 120 CG PHE A 11 -8.446 -7.652 -2.978 1.00 0.00 C ATOM 121 CD1 PHE A 11 -8.686 -8.358 -1.807 1.00 0.00 C ATOM 122 CD2 PHE A 11 -7.391 -8.046 -3.785 1.00 0.00 C ATOM 123 CE1 PHE A 11 -7.892 -9.431 -1.452 1.00 0.00 C ATOM 124 CE2 PHE A 11 -6.593 -9.119 -3.436 1.00 0.00 C ATOM 125 CZ PHE A 11 -6.845 -9.812 -2.267 1.00 0.00 C ATOM 0 H PHE A 11 -8.076 -5.709 -0.739 1.00 0.00 H new ATOM 0 HA PHE A 11 -9.606 -4.424 -2.858 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -10.318 -6.833 -3.577 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -8.925 -6.060 -4.307 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -9.504 -8.065 -1.166 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -7.190 -7.507 -4.699 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -8.090 -9.971 -0.538 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -5.774 -9.415 -4.075 1.00 0.00 H new ATOM 0 HZ PHE A 11 -6.223 -10.651 -1.991 1.00 0.00 H new ATOM 135 N LYS A 12 -11.246 -6.684 -1.489 1.00 0.00 N ATOM 136 CA LYS A 12 -12.308 -7.038 -0.552 1.00 0.00 C ATOM 137 C LYS A 12 -11.707 -7.711 0.683 1.00 0.00 C ATOM 138 O LYS A 12 -12.140 -8.784 1.097 1.00 0.00 O ATOM 139 CB LYS A 12 -13.333 -7.960 -1.219 1.00 0.00 C ATOM 140 CG LYS A 12 -14.109 -7.298 -2.344 1.00 0.00 C ATOM 141 CD LYS A 12 -15.123 -8.250 -2.959 1.00 0.00 C ATOM 142 CE LYS A 12 -15.948 -7.569 -4.040 1.00 0.00 C ATOM 143 NZ LYS A 12 -16.758 -6.441 -3.500 1.00 0.00 N ATOM 0 H LYS A 12 -11.142 -7.329 -2.272 1.00 0.00 H new ATOM 0 HA LYS A 12 -12.822 -6.127 -0.245 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -12.818 -8.837 -1.612 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -14.035 -8.314 -0.464 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -14.622 -6.415 -1.963 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -13.416 -6.957 -3.113 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -14.605 -9.110 -3.384 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -15.785 -8.630 -2.181 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -15.285 -7.197 -4.821 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -16.610 -8.300 -4.505 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -17.473 -6.160 -4.201 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -17.231 -6.742 -2.624 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -16.136 -5.633 -3.297 1.00 0.00 H new ATOM 157 N GLY A 13 -10.695 -7.070 1.246 1.00 0.00 N ATOM 158 CA GLY A 13 -10.018 -7.591 2.407 1.00 0.00 C ATOM 159 C GLY A 13 -8.891 -6.678 2.836 1.00 0.00 C ATOM 160 O GLY A 13 -8.366 -5.915 2.024 1.00 0.00 O ATOM 0 H GLY A 13 -10.327 -6.181 0.909 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -10.729 -7.706 3.225 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -9.623 -8.583 2.187 1.00 0.00 H new ATOM 164 N LYS A 14 -8.524 -6.747 4.108 1.00 0.00 N ATOM 165 CA LYS A 14 -7.458 -5.927 4.654 1.00 0.00 C ATOM 166 C LYS A 14 -6.104 -6.367 4.098 1.00 0.00 C ATOM 167 O LYS A 14 -5.983 -7.474 3.564 1.00 0.00 O ATOM 168 CB LYS A 14 -7.493 -6.042 6.179 1.00 0.00 C ATOM 169 CG LYS A 14 -7.510 -7.483 6.670 1.00 0.00 C ATOM 170 CD LYS A 14 -6.113 -8.056 6.715 1.00 0.00 C ATOM 171 CE LYS A 14 -6.080 -9.549 6.426 1.00 0.00 C ATOM 172 NZ LYS A 14 -6.097 -9.829 4.961 1.00 0.00 N ATOM 0 H LYS A 14 -8.957 -7.372 4.787 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.602 -4.886 4.366 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -6.624 -5.533 6.596 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -8.376 -5.526 6.556 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -7.957 -7.527 7.663 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -8.134 -8.088 6.012 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.488 -7.536 5.989 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -5.681 -7.871 7.698 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -5.185 -9.986 6.869 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -6.937 -10.030 6.898 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -6.992 -10.293 4.707 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -6.009 -8.936 4.436 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.302 -10.454 4.718 1.00 0.00 H new ATOM 186 N CYS A 15 -5.100 -5.511 4.240 1.00 0.00 N ATOM 187 CA CYS A 15 -3.750 -5.810 3.762 1.00 0.00 C ATOM 188 C CYS A 15 -3.224 -7.096 4.389 1.00 0.00 C ATOM 189 O CYS A 15 -3.392 -7.330 5.587 1.00 0.00 O ATOM 190 CB CYS A 15 -2.803 -4.652 4.081 1.00 0.00 C ATOM 191 SG CYS A 15 -3.311 -3.057 3.362 1.00 0.00 S ATOM 0 H CYS A 15 -5.193 -4.598 4.685 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.797 -5.944 2.681 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.730 -4.544 5.163 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.806 -4.901 3.718 1.00 0.00 H new ATOM 196 N TYR A 16 -2.602 -7.931 3.575 1.00 0.00 N ATOM 197 CA TYR A 16 -2.064 -9.192 4.045 1.00 0.00 C ATOM 198 C TYR A 16 -0.729 -8.980 4.736 1.00 0.00 C ATOM 199 O TYR A 16 -0.477 -9.548 5.797 1.00 0.00 O ATOM 200 CB TYR A 16 -1.914 -10.185 2.887 1.00 0.00 C ATOM 201 CG TYR A 16 -3.234 -10.677 2.325 1.00 0.00 C ATOM 202 CD1 TYR A 16 -4.166 -9.794 1.793 1.00 0.00 C ATOM 203 CD2 TYR A 16 -3.550 -12.030 2.339 1.00 0.00 C ATOM 204 CE1 TYR A 16 -5.371 -10.242 1.292 1.00 0.00 C ATOM 205 CE2 TYR A 16 -4.753 -12.486 1.838 1.00 0.00 C ATOM 206 CZ TYR A 16 -5.660 -11.588 1.317 1.00 0.00 C ATOM 207 OH TYR A 16 -6.861 -12.038 0.825 1.00 0.00 O ATOM 0 H TYR A 16 -2.457 -7.756 2.581 1.00 0.00 H new ATOM 0 HA TYR A 16 -2.765 -9.611 4.767 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.343 -9.712 2.088 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -1.334 -11.042 3.229 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -3.943 -8.738 1.771 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -2.843 -12.736 2.748 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -6.083 -9.541 0.883 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -4.982 -13.541 1.854 1.00 0.00 H new ATOM 0 HH TYR A 16 -6.907 -13.013 0.916 1.00 0.00 H new ATOM 217 N THR A 17 0.122 -8.164 4.131 1.00 0.00 N ATOM 218 CA THR A 17 1.427 -7.889 4.694 1.00 0.00 C ATOM 219 C THR A 17 1.334 -6.896 5.858 1.00 0.00 C ATOM 220 O THR A 17 0.933 -5.734 5.684 1.00 0.00 O ATOM 221 CB THR A 17 2.396 -7.352 3.623 1.00 0.00 C ATOM 222 OG1 THR A 17 2.378 -8.216 2.481 1.00 0.00 O ATOM 223 CG2 THR A 17 3.815 -7.267 4.167 1.00 0.00 C ATOM 0 H THR A 17 -0.071 -7.684 3.252 1.00 0.00 H new ATOM 0 HA THR A 17 1.817 -8.833 5.074 1.00 0.00 H new ATOM 0 HB THR A 17 2.071 -6.351 3.338 1.00 0.00 H new ATOM 0 HG1 THR A 17 2.994 -7.872 1.801 1.00 0.00 H new ATOM 0 HG21 THR A 17 4.480 -6.885 3.392 1.00 0.00 H new ATOM 0 HG22 THR A 17 3.836 -6.596 5.026 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.147 -8.259 4.474 1.00 0.00 H new ATOM 231 N PRO A 18 1.705 -7.348 7.067 1.00 0.00 N ATOM 232 CA PRO A 18 1.664 -6.520 8.272 1.00 0.00 C ATOM 233 C PRO A 18 2.467 -5.234 8.120 1.00 0.00 C ATOM 234 O PRO A 18 3.621 -5.246 7.670 1.00 0.00 O ATOM 235 CB PRO A 18 2.278 -7.409 9.361 1.00 0.00 C ATOM 236 CG PRO A 18 2.947 -8.529 8.635 1.00 0.00 C ATOM 237 CD PRO A 18 2.186 -8.706 7.355 1.00 0.00 C ATOM 0 HA PRO A 18 0.647 -6.199 8.499 1.00 0.00 H new ATOM 0 HB2 PRO A 18 2.993 -6.851 9.965 1.00 0.00 H new ATOM 0 HB3 PRO A 18 1.512 -7.784 10.039 1.00 0.00 H new ATOM 0 HG2 PRO A 18 3.993 -8.296 8.438 1.00 0.00 H new ATOM 0 HG3 PRO A 18 2.930 -9.443 9.228 1.00 0.00 H new ATOM 0 HD2 PRO A 18 2.822 -9.087 6.556 1.00 0.00 H new ATOM 0 HD3 PRO A 18 1.362 -9.410 7.469 1.00 0.00 H new ATOM 245 N GLY A 19 1.846 -4.127 8.494 1.00 0.00 N ATOM 246 CA GLY A 19 2.501 -2.843 8.398 1.00 0.00 C ATOM 247 C GLY A 19 2.144 -2.099 7.129 1.00 0.00 C ATOM 248 O GLY A 19 2.414 -0.906 7.013 1.00 0.00 O ATOM 0 H GLY A 19 0.896 -4.096 8.864 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.227 -2.235 9.260 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.581 -2.986 8.439 1.00 0.00 H new ATOM 252 N CYS A 20 1.546 -2.788 6.165 1.00 0.00 N ATOM 253 CA CYS A 20 1.178 -2.137 4.917 1.00 0.00 C ATOM 254 C CYS A 20 -0.213 -1.534 5.012 1.00 0.00 C ATOM 255 O CYS A 20 -1.097 -2.077 5.674 1.00 0.00 O ATOM 256 CB CYS A 20 1.235 -3.113 3.750 1.00 0.00 C ATOM 257 SG CYS A 20 2.835 -3.958 3.562 1.00 0.00 S ATOM 0 H CYS A 20 1.310 -3.779 6.221 1.00 0.00 H new ATOM 0 HA CYS A 20 1.899 -1.339 4.740 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.454 -3.862 3.879 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.011 -2.574 2.829 1.00 0.00 H new ATOM 262 N SER A 21 -0.398 -0.409 4.346 1.00 0.00 N ATOM 263 CA SER A 21 -1.674 0.278 4.341 1.00 0.00 C ATOM 264 C SER A 21 -2.154 0.482 2.910 1.00 0.00 C ATOM 265 O SER A 21 -1.355 0.773 2.016 1.00 0.00 O ATOM 266 CB SER A 21 -1.542 1.625 5.054 1.00 0.00 C ATOM 267 OG SER A 21 -0.969 1.459 6.338 1.00 0.00 O ATOM 0 H SER A 21 0.328 0.051 3.797 1.00 0.00 H new ATOM 0 HA SER A 21 -2.408 -0.330 4.870 1.00 0.00 H new ATOM 0 HB2 SER A 21 -0.924 2.298 4.459 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.523 2.091 5.146 1.00 0.00 H new ATOM 0 HG SER A 21 -0.891 2.332 6.777 1.00 0.00 H new ATOM 273 N CYS A 22 -3.454 0.323 2.696 1.00 0.00 N ATOM 274 CA CYS A 22 -4.050 0.489 1.372 1.00 0.00 C ATOM 275 C CYS A 22 -4.160 1.974 1.017 1.00 0.00 C ATOM 276 O CYS A 22 -5.225 2.470 0.668 1.00 0.00 O ATOM 277 CB CYS A 22 -5.430 -0.182 1.337 1.00 0.00 C ATOM 278 SG CYS A 22 -6.223 -0.218 -0.307 1.00 0.00 S ATOM 0 H CYS A 22 -4.122 0.077 3.427 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.409 0.012 0.631 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -5.330 -1.205 1.699 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -6.089 0.339 2.031 1.00 0.00 H new ATOM 283 N SER A 23 -3.048 2.683 1.127 1.00 0.00 N ATOM 284 CA SER A 23 -3.009 4.106 0.834 1.00 0.00 C ATOM 285 C SER A 23 -2.699 4.350 -0.641 1.00 0.00 C ATOM 286 O SER A 23 -2.390 5.473 -1.042 1.00 0.00 O ATOM 287 CB SER A 23 -1.948 4.775 1.711 1.00 0.00 C ATOM 288 OG SER A 23 -2.100 4.389 3.067 1.00 0.00 O ATOM 0 H SER A 23 -2.153 2.291 1.420 1.00 0.00 H new ATOM 0 HA SER A 23 -3.987 4.536 1.049 1.00 0.00 H new ATOM 0 HB2 SER A 23 -0.953 4.501 1.359 1.00 0.00 H new ATOM 0 HB3 SER A 23 -2.029 5.859 1.625 1.00 0.00 H new ATOM 0 HG SER A 23 -1.412 4.826 3.611 1.00 0.00 H new ATOM 294 N LYS A 24 -2.776 3.289 -1.438 1.00 0.00 N ATOM 295 CA LYS A 24 -2.500 3.361 -2.869 1.00 0.00 C ATOM 296 C LYS A 24 -3.320 2.316 -3.612 1.00 0.00 C ATOM 297 O LYS A 24 -2.769 1.378 -4.180 1.00 0.00 O ATOM 298 CB LYS A 24 -1.008 3.131 -3.150 1.00 0.00 C ATOM 299 CG LYS A 24 -0.096 4.240 -2.643 1.00 0.00 C ATOM 300 CD LYS A 24 -0.315 5.539 -3.405 1.00 0.00 C ATOM 301 CE LYS A 24 0.430 6.697 -2.761 1.00 0.00 C ATOM 302 NZ LYS A 24 1.900 6.465 -2.718 1.00 0.00 N ATOM 0 H LYS A 24 -3.031 2.357 -1.111 1.00 0.00 H new ATOM 0 HA LYS A 24 -2.774 4.357 -3.217 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -0.705 2.190 -2.692 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -0.865 3.023 -4.225 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -0.279 4.405 -1.581 1.00 0.00 H new ATOM 0 HG3 LYS A 24 0.944 3.930 -2.743 1.00 0.00 H new ATOM 0 HD2 LYS A 24 0.020 5.418 -4.435 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -1.381 5.766 -3.440 1.00 0.00 H new ATOM 0 HE2 LYS A 24 0.224 7.613 -3.316 1.00 0.00 H new ATOM 0 HE3 LYS A 24 0.058 6.848 -1.748 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 2.386 7.357 -2.496 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 2.119 5.760 -1.985 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 2.223 6.115 -3.642 1.00 0.00 H new ATOM 316 N TYR A 25 -4.638 2.482 -3.587 1.00 0.00 N ATOM 317 CA TYR A 25 -5.552 1.552 -4.251 1.00 0.00 C ATOM 318 C TYR A 25 -5.124 1.281 -5.692 1.00 0.00 C ATOM 319 O TYR A 25 -4.710 2.193 -6.408 1.00 0.00 O ATOM 320 CB TYR A 25 -6.984 2.097 -4.249 1.00 0.00 C ATOM 321 CG TYR A 25 -7.638 2.134 -2.887 1.00 0.00 C ATOM 322 CD1 TYR A 25 -7.279 3.086 -1.942 1.00 0.00 C ATOM 323 CD2 TYR A 25 -8.626 1.218 -2.553 1.00 0.00 C ATOM 324 CE1 TYR A 25 -7.884 3.121 -0.701 1.00 0.00 C ATOM 325 CE2 TYR A 25 -9.238 1.248 -1.315 1.00 0.00 C ATOM 326 CZ TYR A 25 -8.862 2.201 -0.392 1.00 0.00 C ATOM 327 OH TYR A 25 -9.468 2.234 0.843 1.00 0.00 O ATOM 0 H TYR A 25 -5.102 3.256 -3.112 1.00 0.00 H new ATOM 0 HA TYR A 25 -5.518 0.618 -3.690 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -6.976 3.106 -4.662 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -7.593 1.485 -4.914 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -6.515 3.810 -2.181 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -8.921 0.469 -3.273 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -7.592 3.866 0.024 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -10.006 0.529 -1.071 1.00 0.00 H new ATOM 0 HH TYR A 25 -10.135 1.519 0.899 1.00 0.00 H new ATOM 337 N PRO A 26 -5.209 0.016 -6.130 1.00 0.00 N ATOM 338 CA PRO A 26 -5.693 -1.096 -5.325 1.00 0.00 C ATOM 339 C PRO A 26 -4.569 -1.945 -4.720 1.00 0.00 C ATOM 340 O PRO A 26 -4.589 -3.171 -4.822 1.00 0.00 O ATOM 341 CB PRO A 26 -6.463 -1.903 -6.368 1.00 0.00 C ATOM 342 CG PRO A 26 -5.735 -1.667 -7.663 1.00 0.00 C ATOM 343 CD PRO A 26 -4.854 -0.448 -7.473 1.00 0.00 C ATOM 0 HA PRO A 26 -6.270 -0.769 -4.460 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -6.480 -2.963 -6.113 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -7.500 -1.574 -6.433 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -5.134 -2.537 -7.930 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -6.442 -1.506 -8.477 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -3.796 -0.701 -7.545 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -5.052 0.313 -8.227 1.00 0.00 H new ATOM 351 N LEU A 27 -3.587 -1.307 -4.098 1.00 0.00 N ATOM 352 CA LEU A 27 -2.484 -2.048 -3.505 1.00 0.00 C ATOM 353 C LEU A 27 -2.060 -1.453 -2.164 1.00 0.00 C ATOM 354 O LEU A 27 -2.194 -0.252 -1.922 1.00 0.00 O ATOM 355 CB LEU A 27 -1.299 -2.109 -4.477 1.00 0.00 C ATOM 356 CG LEU A 27 -0.654 -0.768 -4.818 1.00 0.00 C ATOM 357 CD1 LEU A 27 0.475 -0.449 -3.849 1.00 0.00 C ATOM 358 CD2 LEU A 27 -0.151 -0.764 -6.252 1.00 0.00 C ATOM 0 H LEU A 27 -3.531 -0.294 -3.992 1.00 0.00 H new ATOM 0 HA LEU A 27 -2.829 -3.064 -3.312 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -0.536 -2.761 -4.051 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -1.636 -2.576 -5.403 1.00 0.00 H new ATOM 0 HG LEU A 27 -1.412 0.009 -4.721 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.920 0.511 -4.112 1.00 0.00 H new ATOM 0 HD12 LEU A 27 0.081 -0.401 -2.834 1.00 0.00 H new ATOM 0 HD13 LEU A 27 1.235 -1.228 -3.906 1.00 0.00 H new ATOM 0 HD21 LEU A 27 0.305 0.201 -6.475 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.589 -1.554 -6.380 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -0.986 -0.936 -6.931 1.00 0.00 H new ATOM 370 N CYS A 28 -1.552 -2.309 -1.294 1.00 0.00 N ATOM 371 CA CYS A 28 -1.103 -1.887 0.021 1.00 0.00 C ATOM 372 C CYS A 28 0.372 -1.506 -0.005 1.00 0.00 C ATOM 373 O CYS A 28 1.226 -2.299 -0.404 1.00 0.00 O ATOM 374 CB CYS A 28 -1.340 -2.995 1.048 1.00 0.00 C ATOM 375 SG CYS A 28 -3.099 -3.346 1.365 1.00 0.00 S ATOM 0 H CYS A 28 -1.440 -3.306 -1.477 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.681 -1.009 0.309 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.855 -3.907 0.702 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.861 -2.715 1.986 1.00 0.00 H new ATOM 380 N ALA A 29 0.664 -0.294 0.431 1.00 0.00 N ATOM 381 CA ALA A 29 2.027 0.200 0.475 1.00 0.00 C ATOM 382 C ALA A 29 2.613 0.004 1.867 1.00 0.00 C ATOM 383 O ALA A 29 1.934 0.232 2.870 1.00 0.00 O ATOM 384 CB ALA A 29 2.067 1.667 0.080 1.00 0.00 C ATOM 0 H ALA A 29 -0.034 0.372 0.763 1.00 0.00 H new ATOM 0 HA ALA A 29 2.630 -0.365 -0.236 1.00 0.00 H new ATOM 0 HB1 ALA A 29 3.096 2.026 0.117 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.679 1.782 -0.932 1.00 0.00 H new ATOM 0 HB3 ALA A 29 1.455 2.247 0.771 1.00 0.00 H new ATOM 390 N LYS A 30 3.872 -0.403 1.929 1.00 0.00 N ATOM 391 CA LYS A 30 4.539 -0.607 3.202 1.00 0.00 C ATOM 392 C LYS A 30 5.150 0.704 3.652 1.00 0.00 C ATOM 393 O LYS A 30 6.172 1.133 3.117 1.00 0.00 O ATOM 394 CB LYS A 30 5.614 -1.694 3.089 1.00 0.00 C ATOM 395 CG LYS A 30 6.258 -2.068 4.417 1.00 0.00 C ATOM 396 CD LYS A 30 5.212 -2.293 5.497 1.00 0.00 C ATOM 397 CE LYS A 30 5.816 -2.884 6.758 1.00 0.00 C ATOM 398 NZ LYS A 30 6.065 -4.344 6.617 1.00 0.00 N ATOM 0 H LYS A 30 4.450 -0.598 1.112 1.00 0.00 H new ATOM 0 HA LYS A 30 3.810 -0.942 3.940 1.00 0.00 H new ATOM 0 HB2 LYS A 30 5.169 -2.586 2.649 1.00 0.00 H new ATOM 0 HB3 LYS A 30 6.390 -1.353 2.404 1.00 0.00 H new ATOM 0 HG2 LYS A 30 6.854 -2.972 4.292 1.00 0.00 H new ATOM 0 HG3 LYS A 30 6.940 -1.277 4.728 1.00 0.00 H new ATOM 0 HD2 LYS A 30 4.728 -1.346 5.736 1.00 0.00 H new ATOM 0 HD3 LYS A 30 4.438 -2.960 5.119 1.00 0.00 H new ATOM 0 HE2 LYS A 30 6.753 -2.375 6.986 1.00 0.00 H new ATOM 0 HE3 LYS A 30 5.146 -2.709 7.599 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 6.910 -4.606 7.163 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 5.244 -4.872 6.975 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 6.215 -4.575 5.614 1.00 0.00 H new ATOM 412 N ASN A 31 4.495 1.346 4.611 1.00 0.00 N ATOM 413 CA ASN A 31 4.942 2.634 5.129 1.00 0.00 C ATOM 414 C ASN A 31 5.042 3.645 3.991 1.00 0.00 C ATOM 415 O ASN A 31 5.955 4.468 3.947 1.00 0.00 O ATOM 416 CB ASN A 31 6.291 2.511 5.853 1.00 0.00 C ATOM 417 CG ASN A 31 6.214 1.672 7.117 1.00 0.00 C ATOM 418 OD1 ASN A 31 5.909 0.480 7.073 1.00 0.00 O ATOM 419 ND2 ASN A 31 6.495 2.289 8.255 1.00 0.00 N ATOM 0 H ASN A 31 3.645 0.992 5.050 1.00 0.00 H new ATOM 0 HA ASN A 31 4.207 2.981 5.855 1.00 0.00 H new ATOM 0 HB2 ASN A 31 7.022 2.070 5.175 1.00 0.00 H new ATOM 0 HB3 ASN A 31 6.653 3.507 6.107 1.00 0.00 H new ATOM 0 HD21 ASN A 31 6.463 1.775 9.135 1.00 0.00 H new ATOM 0 HD22 ASN A 31 6.744 3.278 8.251 1.00 0.00 H new TER 426 ASN A 31