USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 308 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 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot -50:sc= 0.669 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= -2.49! K(o=-2.5!,f=-1.1) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot -37:sc= 0.815 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= -0.0397 USER MOD Single : A 27 THR OG1 : rot -169:sc= -1.15 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.651 X(o=-0.65,f=-0.3) USER MOD Single : A 33 LYS NZ :NH3+ -177:sc= -0.22 (180deg=-0.248) USER MOD Single : A 36 THR OG1 : rot -30:sc= 1.15 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 33:sc= 0.122 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.882 -22.803 -3.546 1.00 0.00 N ATOM 2 CA GLY A 1 1.870 -22.066 -2.296 1.00 0.00 C ATOM 3 C GLY A 1 0.603 -22.300 -1.497 1.00 0.00 C ATOM 4 O GLY A 1 -0.501 -22.222 -2.035 1.00 0.00 O ATOM 0 H1 GLY A 1 2.768 -22.609 -4.055 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.811 -23.822 -3.349 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.075 -22.507 -4.131 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.733 -22.358 -1.697 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.973 -21.001 -2.505 1.00 0.00 H new ATOM 8 N SER A 2 0.763 -22.590 -0.209 1.00 0.00 N ATOM 9 CA SER A 2 -0.377 -22.842 0.664 1.00 0.00 C ATOM 10 C SER A 2 -0.463 -21.788 1.763 1.00 0.00 C ATOM 11 O SER A 2 0.118 -21.945 2.837 1.00 0.00 O ATOM 12 CB SER A 2 -0.272 -24.236 1.286 1.00 0.00 C ATOM 13 OG SER A 2 -0.189 -25.236 0.286 1.00 0.00 O ATOM 0 H SER A 2 1.670 -22.656 0.252 1.00 0.00 H new ATOM 0 HA SER A 2 -1.283 -22.788 0.061 1.00 0.00 H new ATOM 0 HB2 SER A 2 0.607 -24.286 1.928 1.00 0.00 H new ATOM 0 HB3 SER A 2 -1.140 -24.421 1.919 1.00 0.00 H new ATOM 0 HG SER A 2 -0.121 -26.117 0.709 1.00 0.00 H new ATOM 19 N SER A 3 -1.193 -20.712 1.487 1.00 0.00 N ATOM 20 CA SER A 3 -1.353 -19.628 2.449 1.00 0.00 C ATOM 21 C SER A 3 -2.509 -19.915 3.403 1.00 0.00 C ATOM 22 O SER A 3 -2.379 -19.763 4.617 1.00 0.00 O ATOM 23 CB SER A 3 -1.593 -18.304 1.723 1.00 0.00 C ATOM 24 OG SER A 3 -0.378 -17.762 1.235 1.00 0.00 O ATOM 0 H SER A 3 -1.683 -20.568 0.604 1.00 0.00 H new ATOM 0 HA SER A 3 -0.434 -19.553 3.031 1.00 0.00 H new ATOM 0 HB2 SER A 3 -2.284 -18.460 0.894 1.00 0.00 H new ATOM 0 HB3 SER A 3 -2.065 -17.594 2.402 1.00 0.00 H new ATOM 0 HG SER A 3 -0.559 -16.917 0.773 1.00 0.00 H new ATOM 30 N GLY A 4 -3.641 -20.332 2.843 1.00 0.00 N ATOM 31 CA GLY A 4 -4.804 -20.634 3.657 1.00 0.00 C ATOM 32 C GLY A 4 -5.801 -19.493 3.688 1.00 0.00 C ATOM 33 O GLY A 4 -6.024 -18.883 4.734 1.00 0.00 O ATOM 0 H GLY A 4 -3.773 -20.466 1.840 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -5.292 -21.529 3.270 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -4.483 -20.860 4.674 1.00 0.00 H new ATOM 37 N SER A 5 -6.402 -19.203 2.539 1.00 0.00 N ATOM 38 CA SER A 5 -7.378 -18.123 2.438 1.00 0.00 C ATOM 39 C SER A 5 -8.754 -18.589 2.903 1.00 0.00 C ATOM 40 O SER A 5 -9.309 -19.549 2.370 1.00 0.00 O ATOM 41 CB SER A 5 -7.459 -17.615 0.997 1.00 0.00 C ATOM 42 OG SER A 5 -8.329 -16.500 0.898 1.00 0.00 O ATOM 0 H SER A 5 -6.231 -19.700 1.665 1.00 0.00 H new ATOM 0 HA SER A 5 -7.052 -17.309 3.085 1.00 0.00 H new ATOM 0 HB2 SER A 5 -6.464 -17.336 0.650 1.00 0.00 H new ATOM 0 HB3 SER A 5 -7.812 -18.414 0.345 1.00 0.00 H new ATOM 0 HG SER A 5 -8.362 -16.193 -0.032 1.00 0.00 H new ATOM 48 N SER A 6 -9.298 -17.901 3.902 1.00 0.00 N ATOM 49 CA SER A 6 -10.607 -18.246 4.444 1.00 0.00 C ATOM 50 C SER A 6 -11.722 -17.701 3.556 1.00 0.00 C ATOM 51 O SER A 6 -12.263 -16.625 3.809 1.00 0.00 O ATOM 52 CB SER A 6 -10.756 -17.696 5.864 1.00 0.00 C ATOM 53 OG SER A 6 -10.161 -18.566 6.812 1.00 0.00 O ATOM 0 H SER A 6 -8.852 -17.102 4.352 1.00 0.00 H new ATOM 0 HA SER A 6 -10.686 -19.333 4.473 1.00 0.00 H new ATOM 0 HB2 SER A 6 -10.292 -16.712 5.927 1.00 0.00 H new ATOM 0 HB3 SER A 6 -11.813 -17.566 6.098 1.00 0.00 H new ATOM 0 HG SER A 6 -10.268 -18.192 7.711 1.00 0.00 H new ATOM 59 N GLY A 7 -12.061 -18.453 2.514 1.00 0.00 N ATOM 60 CA GLY A 7 -13.110 -18.031 1.604 1.00 0.00 C ATOM 61 C GLY A 7 -12.637 -17.964 0.165 1.00 0.00 C ATOM 62 O GLY A 7 -11.439 -17.854 -0.099 1.00 0.00 O ATOM 0 H GLY A 7 -11.628 -19.347 2.283 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -13.949 -18.723 1.676 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -13.478 -17.051 1.908 1.00 0.00 H new ATOM 66 N THR A 8 -13.579 -18.031 -0.770 1.00 0.00 N ATOM 67 CA THR A 8 -13.253 -17.981 -2.189 1.00 0.00 C ATOM 68 C THR A 8 -13.308 -16.551 -2.716 1.00 0.00 C ATOM 69 O THR A 8 -13.761 -16.308 -3.833 1.00 0.00 O ATOM 70 CB THR A 8 -14.210 -18.858 -3.018 1.00 0.00 C ATOM 71 OG1 THR A 8 -13.764 -18.922 -4.377 1.00 0.00 O ATOM 72 CG2 THR A 8 -15.627 -18.307 -2.969 1.00 0.00 C ATOM 0 H THR A 8 -14.575 -18.120 -0.569 1.00 0.00 H new ATOM 0 HA THR A 8 -12.238 -18.366 -2.293 1.00 0.00 H new ATOM 0 HB THR A 8 -14.211 -19.860 -2.590 1.00 0.00 H new ATOM 0 HG1 THR A 8 -13.592 -18.016 -4.708 1.00 0.00 H new ATOM 0 HG21 THR A 8 -16.285 -18.942 -3.561 1.00 0.00 H new ATOM 0 HG22 THR A 8 -15.974 -18.288 -1.936 1.00 0.00 H new ATOM 0 HG23 THR A 8 -15.638 -17.295 -3.374 1.00 0.00 H new ATOM 80 N GLY A 9 -12.842 -15.608 -1.903 1.00 0.00 N ATOM 81 CA GLY A 9 -12.847 -14.213 -2.305 1.00 0.00 C ATOM 82 C GLY A 9 -11.498 -13.549 -2.112 1.00 0.00 C ATOM 83 O GLY A 9 -10.544 -14.185 -1.667 1.00 0.00 O ATOM 0 H GLY A 9 -12.461 -15.785 -0.973 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -13.137 -14.141 -3.353 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -13.599 -13.675 -1.728 1.00 0.00 H new ATOM 87 N GLY A 10 -11.419 -12.266 -2.449 1.00 0.00 N ATOM 88 CA GLY A 10 -10.172 -11.537 -2.305 1.00 0.00 C ATOM 89 C GLY A 10 -9.999 -10.469 -3.366 1.00 0.00 C ATOM 90 O GLY A 10 -9.206 -10.628 -4.295 1.00 0.00 O ATOM 0 H GLY A 10 -12.196 -11.718 -2.819 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -10.137 -11.074 -1.319 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -9.338 -12.236 -2.358 1.00 0.00 H new ATOM 94 N LYS A 11 -10.743 -9.376 -3.231 1.00 0.00 N ATOM 95 CA LYS A 11 -10.670 -8.277 -4.186 1.00 0.00 C ATOM 96 C LYS A 11 -9.564 -7.297 -3.804 1.00 0.00 C ATOM 97 O LYS A 11 -9.737 -6.082 -3.902 1.00 0.00 O ATOM 98 CB LYS A 11 -12.012 -7.545 -4.257 1.00 0.00 C ATOM 99 CG LYS A 11 -12.965 -8.122 -5.289 1.00 0.00 C ATOM 100 CD LYS A 11 -14.414 -7.835 -4.931 1.00 0.00 C ATOM 101 CE LYS A 11 -15.303 -7.836 -6.165 1.00 0.00 C ATOM 102 NZ LYS A 11 -16.525 -7.007 -5.969 1.00 0.00 N ATOM 0 H LYS A 11 -11.404 -9.228 -2.468 1.00 0.00 H new ATOM 0 HA LYS A 11 -10.439 -8.695 -5.166 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -12.487 -7.579 -3.277 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -11.832 -6.495 -4.488 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -12.741 -7.700 -6.269 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -12.814 -9.199 -5.363 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -14.770 -8.584 -4.224 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -14.482 -6.868 -4.433 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -14.740 -7.457 -7.018 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -15.593 -8.859 -6.403 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -17.105 -7.033 -6.832 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -17.075 -7.383 -5.171 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -16.249 -6.025 -5.767 1.00 0.00 H new ATOM 116 N HIS A 12 -8.429 -7.834 -3.368 1.00 0.00 N ATOM 117 CA HIS A 12 -7.294 -7.007 -2.974 1.00 0.00 C ATOM 118 C HIS A 12 -6.549 -6.486 -4.199 1.00 0.00 C ATOM 119 O HIS A 12 -6.178 -7.255 -5.086 1.00 0.00 O ATOM 120 CB HIS A 12 -6.340 -7.804 -2.083 1.00 0.00 C ATOM 121 CG HIS A 12 -5.335 -8.606 -2.850 1.00 0.00 C ATOM 122 ND1 HIS A 12 -5.417 -9.975 -2.995 1.00 0.00 N ATOM 123 CD2 HIS A 12 -4.221 -8.225 -3.517 1.00 0.00 C ATOM 124 CE1 HIS A 12 -4.397 -10.401 -3.717 1.00 0.00 C ATOM 125 NE2 HIS A 12 -3.655 -9.359 -4.047 1.00 0.00 N ATOM 0 H HIS A 12 -8.271 -8.838 -3.279 1.00 0.00 H new ATOM 0 HA HIS A 12 -7.676 -6.154 -2.413 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -5.815 -7.116 -1.420 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -6.922 -8.475 -1.450 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -3.846 -7.217 -3.615 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -4.202 -11.427 -3.991 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -2.801 -9.391 -4.604 1.00 0.00 H new ATOM 133 N PHE A 13 -6.334 -5.175 -4.242 1.00 0.00 N ATOM 134 CA PHE A 13 -5.635 -4.551 -5.359 1.00 0.00 C ATOM 135 C PHE A 13 -4.164 -4.324 -5.022 1.00 0.00 C ATOM 136 O PHE A 13 -3.838 -3.663 -4.037 1.00 0.00 O ATOM 137 CB PHE A 13 -6.297 -3.221 -5.724 1.00 0.00 C ATOM 138 CG PHE A 13 -7.718 -3.366 -6.189 1.00 0.00 C ATOM 139 CD1 PHE A 13 -8.738 -3.600 -5.280 1.00 0.00 C ATOM 140 CD2 PHE A 13 -8.035 -3.268 -7.534 1.00 0.00 C ATOM 141 CE1 PHE A 13 -10.046 -3.735 -5.705 1.00 0.00 C ATOM 142 CE2 PHE A 13 -9.341 -3.402 -7.965 1.00 0.00 C ATOM 143 CZ PHE A 13 -10.348 -3.635 -7.049 1.00 0.00 C ATOM 0 H PHE A 13 -6.634 -4.524 -3.516 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.694 -5.225 -6.214 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.273 -2.562 -4.856 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -5.714 -2.737 -6.508 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -8.508 -3.678 -4.228 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -7.252 -3.085 -8.255 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -10.831 -3.919 -4.987 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -9.574 -3.325 -9.017 1.00 0.00 H new ATOM 0 HZ PHE A 13 -11.370 -3.739 -7.383 1.00 0.00 H new ATOM 153 N GLU A 14 -3.282 -4.879 -5.847 1.00 0.00 N ATOM 154 CA GLU A 14 -1.846 -4.738 -5.636 1.00 0.00 C ATOM 155 C GLU A 14 -1.269 -3.643 -6.528 1.00 0.00 C ATOM 156 O GLU A 14 -1.543 -3.595 -7.727 1.00 0.00 O ATOM 157 CB GLU A 14 -1.135 -6.065 -5.913 1.00 0.00 C ATOM 158 CG GLU A 14 0.337 -6.057 -5.536 1.00 0.00 C ATOM 159 CD GLU A 14 1.034 -7.359 -5.879 1.00 0.00 C ATOM 160 OE1 GLU A 14 0.824 -7.866 -7.001 1.00 0.00 O ATOM 161 OE2 GLU A 14 1.789 -7.871 -5.026 1.00 0.00 O ATOM 0 H GLU A 14 -3.536 -5.430 -6.667 1.00 0.00 H new ATOM 0 HA GLU A 14 -1.684 -4.457 -4.595 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -1.638 -6.859 -5.362 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -1.229 -6.304 -6.972 1.00 0.00 H new ATOM 0 HG2 GLU A 14 0.836 -5.236 -6.051 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.433 -5.868 -4.467 1.00 0.00 H new ATOM 168 N CYS A 15 -0.470 -2.764 -5.933 1.00 0.00 N ATOM 169 CA CYS A 15 0.145 -1.668 -6.672 1.00 0.00 C ATOM 170 C CYS A 15 1.008 -2.197 -7.814 1.00 0.00 C ATOM 171 O CYS A 15 1.883 -3.039 -7.608 1.00 0.00 O ATOM 172 CB CYS A 15 0.994 -0.806 -5.734 1.00 0.00 C ATOM 173 SG CYS A 15 1.632 0.719 -6.499 1.00 0.00 S ATOM 0 H CYS A 15 -0.233 -2.789 -4.941 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.652 -1.057 -7.096 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.396 -0.540 -4.862 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.835 -1.399 -5.375 1.00 0.00 H new ATOM 178 N THR A 16 0.755 -1.698 -9.020 1.00 0.00 N ATOM 179 CA THR A 16 1.506 -2.121 -10.195 1.00 0.00 C ATOM 180 C THR A 16 2.817 -1.352 -10.315 1.00 0.00 C ATOM 181 O THR A 16 3.384 -1.242 -11.401 1.00 0.00 O ATOM 182 CB THR A 16 0.688 -1.924 -11.485 1.00 0.00 C ATOM 183 OG1 THR A 16 -0.678 -2.289 -11.260 1.00 0.00 O ATOM 184 CG2 THR A 16 1.261 -2.758 -12.621 1.00 0.00 C ATOM 0 H THR A 16 0.035 -1.000 -9.208 1.00 0.00 H new ATOM 0 HA THR A 16 1.721 -3.182 -10.069 1.00 0.00 H new ATOM 0 HB THR A 16 0.740 -0.872 -11.765 1.00 0.00 H new ATOM 0 HG1 THR A 16 -1.191 -2.159 -12.085 1.00 0.00 H new ATOM 0 HG21 THR A 16 0.667 -2.603 -13.522 1.00 0.00 H new ATOM 0 HG22 THR A 16 2.292 -2.457 -12.809 1.00 0.00 H new ATOM 0 HG23 THR A 16 1.235 -3.813 -12.347 1.00 0.00 H new ATOM 192 N GLU A 17 3.293 -0.824 -9.192 1.00 0.00 N ATOM 193 CA GLU A 17 4.538 -0.065 -9.173 1.00 0.00 C ATOM 194 C GLU A 17 5.522 -0.660 -8.170 1.00 0.00 C ATOM 195 O GLU A 17 6.669 -0.956 -8.509 1.00 0.00 O ATOM 196 CB GLU A 17 4.263 1.400 -8.827 1.00 0.00 C ATOM 197 CG GLU A 17 3.336 2.094 -9.811 1.00 0.00 C ATOM 198 CD GLU A 17 3.076 3.542 -9.444 1.00 0.00 C ATOM 199 OE1 GLU A 17 2.256 3.784 -8.534 1.00 0.00 O ATOM 200 OE2 GLU A 17 3.690 4.432 -10.067 1.00 0.00 O ATOM 0 H GLU A 17 2.836 -0.908 -8.284 1.00 0.00 H new ATOM 0 HA GLU A 17 4.982 -0.119 -10.167 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.826 1.453 -7.830 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.209 1.940 -8.790 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.772 2.048 -10.809 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.388 1.557 -9.852 1.00 0.00 H new ATOM 207 N CYS A 18 5.067 -0.833 -6.934 1.00 0.00 N ATOM 208 CA CYS A 18 5.905 -1.391 -5.880 1.00 0.00 C ATOM 209 C CYS A 18 5.457 -2.804 -5.519 1.00 0.00 C ATOM 210 O CYS A 18 6.280 -3.680 -5.258 1.00 0.00 O ATOM 211 CB CYS A 18 5.863 -0.498 -4.639 1.00 0.00 C ATOM 212 SG CYS A 18 4.244 -0.462 -3.804 1.00 0.00 S ATOM 0 H CYS A 18 4.121 -0.594 -6.637 1.00 0.00 H new ATOM 0 HA CYS A 18 6.929 -1.437 -6.251 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.617 -0.842 -3.931 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.135 0.518 -4.926 1.00 0.00 H new ATOM 217 N GLY A 19 4.144 -3.018 -5.507 1.00 0.00 N ATOM 218 CA GLY A 19 3.609 -4.326 -5.178 1.00 0.00 C ATOM 219 C GLY A 19 2.868 -4.332 -3.855 1.00 0.00 C ATOM 220 O GLY A 19 2.696 -5.382 -3.236 1.00 0.00 O ATOM 0 H GLY A 19 3.442 -2.309 -5.719 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.934 -4.649 -5.971 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.424 -5.049 -5.138 1.00 0.00 H new ATOM 224 N LYS A 20 2.430 -3.156 -3.418 1.00 0.00 N ATOM 225 CA LYS A 20 1.704 -3.029 -2.160 1.00 0.00 C ATOM 226 C LYS A 20 0.237 -3.407 -2.338 1.00 0.00 C ATOM 227 O LYS A 20 -0.460 -2.846 -3.182 1.00 0.00 O ATOM 228 CB LYS A 20 1.812 -1.598 -1.628 1.00 0.00 C ATOM 229 CG LYS A 20 1.448 -1.466 -0.159 1.00 0.00 C ATOM 230 CD LYS A 20 2.212 -0.334 0.505 1.00 0.00 C ATOM 231 CE LYS A 20 1.931 -0.273 1.999 1.00 0.00 C ATOM 232 NZ LYS A 20 2.081 1.108 2.536 1.00 0.00 N ATOM 0 H LYS A 20 2.565 -2.277 -3.917 1.00 0.00 H new ATOM 0 HA LYS A 20 2.152 -3.713 -1.440 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.831 -1.241 -1.775 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.160 -0.951 -2.215 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.377 -1.288 -0.063 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.663 -2.402 0.356 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.281 -0.469 0.340 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.935 0.614 0.043 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.920 -0.630 2.193 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.612 -0.943 2.524 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.881 1.107 3.557 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.053 1.440 2.374 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.413 1.743 2.053 1.00 0.00 H new ATOM 246 N ALA A 21 -0.225 -4.360 -1.535 1.00 0.00 N ATOM 247 CA ALA A 21 -1.609 -4.810 -1.601 1.00 0.00 C ATOM 248 C ALA A 21 -2.497 -3.994 -0.668 1.00 0.00 C ATOM 249 O ALA A 21 -2.185 -3.823 0.510 1.00 0.00 O ATOM 250 CB ALA A 21 -1.700 -6.290 -1.259 1.00 0.00 C ATOM 0 H ALA A 21 0.340 -4.835 -0.831 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.965 -4.661 -2.621 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.740 -6.612 -1.312 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.105 -6.865 -1.969 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.320 -6.454 -0.251 1.00 0.00 H new ATOM 256 N PHE A 22 -3.605 -3.491 -1.203 1.00 0.00 N ATOM 257 CA PHE A 22 -4.537 -2.690 -0.419 1.00 0.00 C ATOM 258 C PHE A 22 -5.933 -3.307 -0.436 1.00 0.00 C ATOM 259 O PHE A 22 -6.416 -3.750 -1.479 1.00 0.00 O ATOM 260 CB PHE A 22 -4.594 -1.259 -0.958 1.00 0.00 C ATOM 261 CG PHE A 22 -3.251 -0.590 -1.024 1.00 0.00 C ATOM 262 CD1 PHE A 22 -2.421 -0.777 -2.118 1.00 0.00 C ATOM 263 CD2 PHE A 22 -2.818 0.227 0.008 1.00 0.00 C ATOM 264 CE1 PHE A 22 -1.184 -0.163 -2.180 1.00 0.00 C ATOM 265 CE2 PHE A 22 -1.583 0.845 -0.049 1.00 0.00 C ATOM 266 CZ PHE A 22 -0.765 0.650 -1.145 1.00 0.00 C ATOM 0 H PHE A 22 -3.879 -3.624 -2.176 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.180 -2.669 0.611 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.034 -1.272 -1.955 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.255 -0.667 -0.325 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.744 -1.410 -2.931 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.453 0.383 0.867 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.546 -0.319 -3.037 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.258 1.480 0.762 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.200 1.132 -1.192 1.00 0.00 H new ATOM 276 N THR A 23 -6.576 -3.334 0.727 1.00 0.00 N ATOM 277 CA THR A 23 -7.915 -3.898 0.847 1.00 0.00 C ATOM 278 C THR A 23 -8.974 -2.902 0.390 1.00 0.00 C ATOM 279 O THR A 23 -10.171 -3.126 0.576 1.00 0.00 O ATOM 280 CB THR A 23 -8.217 -4.323 2.296 1.00 0.00 C ATOM 281 OG1 THR A 23 -9.465 -5.024 2.351 1.00 0.00 O ATOM 282 CG2 THR A 23 -8.268 -3.113 3.216 1.00 0.00 C ATOM 0 H THR A 23 -6.191 -2.972 1.599 1.00 0.00 H new ATOM 0 HA THR A 23 -7.947 -4.778 0.204 1.00 0.00 H new ATOM 0 HB THR A 23 -7.416 -4.981 2.632 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.095 -4.620 1.719 1.00 0.00 H new ATOM 0 HG21 THR A 23 -8.483 -3.439 4.234 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.307 -2.599 3.195 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.051 -2.433 2.880 1.00 0.00 H new ATOM 290 N ARG A 24 -8.527 -1.803 -0.209 1.00 0.00 N ATOM 291 CA ARG A 24 -9.438 -0.773 -0.693 1.00 0.00 C ATOM 292 C ARG A 24 -8.944 -0.186 -2.012 1.00 0.00 C ATOM 293 O ARG A 24 -7.933 0.516 -2.052 1.00 0.00 O ATOM 294 CB ARG A 24 -9.584 0.338 0.349 1.00 0.00 C ATOM 295 CG ARG A 24 -10.650 0.056 1.395 1.00 0.00 C ATOM 296 CD ARG A 24 -10.579 1.048 2.545 1.00 0.00 C ATOM 297 NE ARG A 24 -11.857 1.175 3.240 1.00 0.00 N ATOM 298 CZ ARG A 24 -12.129 2.141 4.109 1.00 0.00 C ATOM 299 NH1 ARG A 24 -11.216 3.061 4.390 1.00 0.00 N ATOM 300 NH2 ARG A 24 -13.316 2.189 4.700 1.00 0.00 N ATOM 0 H ARG A 24 -7.540 -1.603 -0.371 1.00 0.00 H new ATOM 0 HA ARG A 24 -10.411 -1.234 -0.862 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -8.626 0.484 0.849 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -9.824 1.272 -0.159 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -11.636 0.103 0.933 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -10.526 -0.957 1.779 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -9.813 0.729 3.252 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -10.275 2.023 2.164 1.00 0.00 H new ATOM 0 HE ARG A 24 -12.581 0.483 3.047 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -10.302 3.027 3.938 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -11.428 3.802 5.058 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -14.021 1.483 4.487 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -13.524 2.932 5.368 1.00 0.00 H new ATOM 314 N LYS A 25 -9.664 -0.478 -3.090 1.00 0.00 N ATOM 315 CA LYS A 25 -9.301 0.020 -4.411 1.00 0.00 C ATOM 316 C LYS A 25 -9.048 1.524 -4.375 1.00 0.00 C ATOM 317 O LYS A 25 -8.094 2.017 -4.976 1.00 0.00 O ATOM 318 CB LYS A 25 -10.408 -0.297 -5.420 1.00 0.00 C ATOM 319 CG LYS A 25 -10.018 -0.011 -6.860 1.00 0.00 C ATOM 320 CD LYS A 25 -11.215 -0.109 -7.791 1.00 0.00 C ATOM 321 CE LYS A 25 -10.793 -0.489 -9.202 1.00 0.00 C ATOM 322 NZ LYS A 25 -11.967 -0.739 -10.084 1.00 0.00 N ATOM 0 H LYS A 25 -10.503 -1.058 -3.074 1.00 0.00 H new ATOM 0 HA LYS A 25 -8.382 -0.478 -4.720 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -10.682 -1.348 -5.328 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -11.294 0.286 -5.170 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.583 0.986 -6.929 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.250 -0.717 -7.177 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -11.916 -0.850 -7.408 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -11.740 0.846 -7.812 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -10.184 0.309 -9.626 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -10.169 -1.382 -9.166 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -11.637 -0.995 -11.037 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -12.535 -1.518 -9.693 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -12.549 0.121 -10.139 1.00 0.00 H new ATOM 336 N SER A 26 -9.907 2.247 -3.664 1.00 0.00 N ATOM 337 CA SER A 26 -9.778 3.695 -3.552 1.00 0.00 C ATOM 338 C SER A 26 -8.510 4.069 -2.789 1.00 0.00 C ATOM 339 O SER A 26 -7.801 5.006 -3.160 1.00 0.00 O ATOM 340 CB SER A 26 -11.002 4.285 -2.849 1.00 0.00 C ATOM 341 OG SER A 26 -11.016 3.942 -1.474 1.00 0.00 O ATOM 0 H SER A 26 -10.700 1.854 -3.157 1.00 0.00 H new ATOM 0 HA SER A 26 -9.712 4.108 -4.558 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.999 5.370 -2.956 1.00 0.00 H new ATOM 0 HB3 SER A 26 -11.911 3.920 -3.327 1.00 0.00 H new ATOM 0 HG SER A 26 -11.807 4.333 -1.047 1.00 0.00 H new ATOM 347 N THR A 27 -8.231 3.330 -1.720 1.00 0.00 N ATOM 348 CA THR A 27 -7.050 3.584 -0.903 1.00 0.00 C ATOM 349 C THR A 27 -5.776 3.494 -1.735 1.00 0.00 C ATOM 350 O THR A 27 -4.975 4.429 -1.765 1.00 0.00 O ATOM 351 CB THR A 27 -6.955 2.590 0.270 1.00 0.00 C ATOM 352 OG1 THR A 27 -8.122 2.689 1.093 1.00 0.00 O ATOM 353 CG2 THR A 27 -5.713 2.858 1.107 1.00 0.00 C ATOM 0 H THR A 27 -8.806 2.551 -1.400 1.00 0.00 H new ATOM 0 HA THR A 27 -7.151 4.594 -0.507 1.00 0.00 H new ATOM 0 HB THR A 27 -6.886 1.583 -0.141 1.00 0.00 H new ATOM 0 HG1 THR A 27 -7.980 2.188 1.923 1.00 0.00 H new ATOM 0 HG21 THR A 27 -5.667 2.144 1.929 1.00 0.00 H new ATOM 0 HG22 THR A 27 -4.825 2.752 0.484 1.00 0.00 H new ATOM 0 HG23 THR A 27 -5.756 3.871 1.508 1.00 0.00 H new ATOM 361 N LEU A 28 -5.595 2.365 -2.411 1.00 0.00 N ATOM 362 CA LEU A 28 -4.417 2.153 -3.245 1.00 0.00 C ATOM 363 C LEU A 28 -4.221 3.315 -4.214 1.00 0.00 C ATOM 364 O LEU A 28 -3.142 3.904 -4.283 1.00 0.00 O ATOM 365 CB LEU A 28 -4.547 0.842 -4.023 1.00 0.00 C ATOM 366 CG LEU A 28 -3.733 0.743 -5.313 1.00 0.00 C ATOM 367 CD1 LEU A 28 -2.243 0.771 -5.008 1.00 0.00 C ATOM 368 CD2 LEU A 28 -4.099 -0.519 -6.079 1.00 0.00 C ATOM 0 H LEU A 28 -6.249 1.582 -2.398 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.546 2.096 -2.593 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.252 0.023 -3.367 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.598 0.691 -4.268 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.971 1.604 -5.937 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.680 0.700 -5.938 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.992 1.704 -4.503 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.988 -0.070 -4.364 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.510 -0.573 -6.994 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.891 -1.393 -5.462 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.159 -0.497 -6.331 1.00 0.00 H new ATOM 380 N SER A 29 -5.271 3.641 -4.960 1.00 0.00 N ATOM 381 CA SER A 29 -5.214 4.731 -5.927 1.00 0.00 C ATOM 382 C SER A 29 -4.528 5.954 -5.326 1.00 0.00 C ATOM 383 O SER A 29 -3.844 6.701 -6.024 1.00 0.00 O ATOM 384 CB SER A 29 -6.623 5.101 -6.395 1.00 0.00 C ATOM 385 OG SER A 29 -6.596 5.676 -7.690 1.00 0.00 O ATOM 0 H SER A 29 -6.172 3.166 -4.913 1.00 0.00 H new ATOM 0 HA SER A 29 -4.632 4.393 -6.784 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.253 4.211 -6.402 1.00 0.00 H new ATOM 0 HB3 SER A 29 -7.071 5.803 -5.691 1.00 0.00 H new ATOM 0 HG SER A 29 -7.509 5.902 -7.967 1.00 0.00 H new ATOM 391 N MET A 30 -4.718 6.152 -4.025 1.00 0.00 N ATOM 392 CA MET A 30 -4.118 7.284 -3.329 1.00 0.00 C ATOM 393 C MET A 30 -2.642 7.024 -3.041 1.00 0.00 C ATOM 394 O MET A 30 -1.834 7.952 -3.006 1.00 0.00 O ATOM 395 CB MET A 30 -4.863 7.559 -2.021 1.00 0.00 C ATOM 396 CG MET A 30 -6.310 7.978 -2.224 1.00 0.00 C ATOM 397 SD MET A 30 -6.979 8.873 -0.809 1.00 0.00 S ATOM 398 CE MET A 30 -8.582 8.093 -0.641 1.00 0.00 C ATOM 0 H MET A 30 -5.282 5.543 -3.432 1.00 0.00 H new ATOM 0 HA MET A 30 -4.196 8.159 -3.975 1.00 0.00 H new ATOM 0 HB2 MET A 30 -4.836 6.663 -1.401 1.00 0.00 H new ATOM 0 HB3 MET A 30 -4.340 8.342 -1.472 1.00 0.00 H new ATOM 0 HG2 MET A 30 -6.381 8.605 -3.112 1.00 0.00 H new ATOM 0 HG3 MET A 30 -6.918 7.093 -2.409 1.00 0.00 H new ATOM 0 HE1 MET A 30 -9.118 8.540 0.196 1.00 0.00 H new ATOM 0 HE2 MET A 30 -9.154 8.237 -1.557 1.00 0.00 H new ATOM 0 HE3 MET A 30 -8.450 7.026 -0.459 1.00 0.00 H new ATOM 408 N HIS A 31 -2.298 5.757 -2.836 1.00 0.00 N ATOM 409 CA HIS A 31 -0.919 5.375 -2.552 1.00 0.00 C ATOM 410 C HIS A 31 -0.055 5.488 -3.804 1.00 0.00 C ATOM 411 O HIS A 31 1.054 6.020 -3.758 1.00 0.00 O ATOM 412 CB HIS A 31 -0.864 3.948 -2.007 1.00 0.00 C ATOM 413 CG HIS A 31 0.428 3.247 -2.292 1.00 0.00 C ATOM 414 ND1 HIS A 31 1.534 3.342 -1.473 1.00 0.00 N ATOM 415 CD2 HIS A 31 0.788 2.434 -3.314 1.00 0.00 C ATOM 416 CE1 HIS A 31 2.517 2.620 -1.979 1.00 0.00 C ATOM 417 NE2 HIS A 31 2.090 2.059 -3.096 1.00 0.00 N ATOM 0 H HIS A 31 -2.955 4.977 -2.861 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.527 6.058 -1.799 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.024 3.973 -0.929 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.683 3.372 -2.437 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.585 3.885 -0.611 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.166 2.136 -4.145 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.503 2.507 -1.552 1.00 0.00 H new ATOM 425 N GLN A 32 -0.571 4.983 -4.920 1.00 0.00 N ATOM 426 CA GLN A 32 0.155 5.026 -6.184 1.00 0.00 C ATOM 427 C GLN A 32 0.688 6.428 -6.458 1.00 0.00 C ATOM 428 O GLN A 32 1.738 6.595 -7.080 1.00 0.00 O ATOM 429 CB GLN A 32 -0.751 4.579 -7.332 1.00 0.00 C ATOM 430 CG GLN A 32 -1.261 3.154 -7.185 1.00 0.00 C ATOM 431 CD GLN A 32 -1.673 2.542 -8.510 1.00 0.00 C ATOM 432 OE1 GLN A 32 -0.926 2.589 -9.488 1.00 0.00 O ATOM 433 NE2 GLN A 32 -2.868 1.963 -8.548 1.00 0.00 N ATOM 0 H GLN A 32 -1.488 4.540 -4.975 1.00 0.00 H new ATOM 0 HA GLN A 32 1.001 4.343 -6.111 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -1.603 5.256 -7.396 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.204 4.665 -8.271 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.484 2.539 -6.731 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.113 3.145 -6.505 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -3.454 1.947 -7.713 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -3.200 1.534 -9.412 1.00 0.00 H new ATOM 442 N LYS A 33 -0.042 7.435 -5.991 1.00 0.00 N ATOM 443 CA LYS A 33 0.357 8.824 -6.185 1.00 0.00 C ATOM 444 C LYS A 33 1.795 9.046 -5.728 1.00 0.00 C ATOM 445 O LYS A 33 2.500 9.903 -6.262 1.00 0.00 O ATOM 446 CB LYS A 33 -0.582 9.758 -5.417 1.00 0.00 C ATOM 447 CG LYS A 33 -1.941 9.929 -6.075 1.00 0.00 C ATOM 448 CD LYS A 33 -2.654 11.170 -5.567 1.00 0.00 C ATOM 449 CE LYS A 33 -3.523 10.857 -4.358 1.00 0.00 C ATOM 450 NZ LYS A 33 -4.916 10.510 -4.751 1.00 0.00 N ATOM 0 H LYS A 33 -0.914 7.315 -5.475 1.00 0.00 H new ATOM 0 HA LYS A 33 0.293 9.048 -7.250 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -0.722 9.370 -4.408 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -0.109 10.735 -5.319 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -1.817 9.996 -7.156 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -2.555 9.050 -5.879 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -1.919 11.930 -5.302 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -3.272 11.587 -6.362 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -3.086 10.028 -3.801 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -3.538 11.718 -3.689 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -5.489 10.353 -3.897 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -5.325 11.290 -5.304 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -4.909 9.644 -5.327 1.00 0.00 H new ATOM 464 N ILE A 34 2.224 8.268 -4.740 1.00 0.00 N ATOM 465 CA ILE A 34 3.579 8.378 -4.215 1.00 0.00 C ATOM 466 C ILE A 34 4.613 8.036 -5.283 1.00 0.00 C ATOM 467 O ILE A 34 5.732 8.549 -5.266 1.00 0.00 O ATOM 468 CB ILE A 34 3.789 7.456 -2.999 1.00 0.00 C ATOM 469 CG1 ILE A 34 4.066 6.023 -3.460 1.00 0.00 C ATOM 470 CG2 ILE A 34 2.573 7.498 -2.086 1.00 0.00 C ATOM 471 CD1 ILE A 34 4.371 5.072 -2.325 1.00 0.00 C ATOM 0 H ILE A 34 1.653 7.555 -4.287 1.00 0.00 H new ATOM 0 HA ILE A 34 3.712 9.414 -3.903 1.00 0.00 H new ATOM 0 HB ILE A 34 4.653 7.811 -2.437 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.201 5.653 -4.010 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.907 6.029 -4.154 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.737 6.841 -1.231 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.417 8.518 -1.735 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.693 7.165 -2.636 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.557 4.075 -2.725 1.00 0.00 H new ATOM 0 HD12 ILE A 34 5.254 5.418 -1.788 1.00 0.00 H new ATOM 0 HD13 ILE A 34 3.522 5.036 -1.642 1.00 0.00 H new ATOM 483 N HIS A 35 4.229 7.167 -6.212 1.00 0.00 N ATOM 484 CA HIS A 35 5.122 6.757 -7.291 1.00 0.00 C ATOM 485 C HIS A 35 5.135 7.795 -8.409 1.00 0.00 C ATOM 486 O HIS A 35 6.175 8.061 -9.012 1.00 0.00 O ATOM 487 CB HIS A 35 4.695 5.398 -7.846 1.00 0.00 C ATOM 488 CG HIS A 35 4.891 4.269 -6.882 1.00 0.00 C ATOM 489 ND1 HIS A 35 6.127 3.905 -6.390 1.00 0.00 N ATOM 490 CD2 HIS A 35 3.999 3.422 -6.317 1.00 0.00 C ATOM 491 CE1 HIS A 35 5.986 2.883 -5.565 1.00 0.00 C ATOM 492 NE2 HIS A 35 4.705 2.570 -5.504 1.00 0.00 N ATOM 0 H HIS A 35 3.306 6.733 -6.240 1.00 0.00 H new ATOM 0 HA HIS A 35 6.130 6.674 -6.884 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.643 5.445 -8.129 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.261 5.192 -8.754 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.012 4.355 -6.626 1.00 0.00 H new ATOM 0 HD2 HIS A 35 2.931 3.417 -6.476 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.783 2.388 -5.031 1.00 0.00 H new ATOM 500 N THR A 36 3.972 8.380 -8.681 1.00 0.00 N ATOM 501 CA THR A 36 3.849 9.387 -9.727 1.00 0.00 C ATOM 502 C THR A 36 3.920 10.795 -9.146 1.00 0.00 C ATOM 503 O THR A 36 3.588 11.771 -9.818 1.00 0.00 O ATOM 504 CB THR A 36 2.529 9.230 -10.506 1.00 0.00 C ATOM 505 OG1 THR A 36 2.454 10.213 -11.545 1.00 0.00 O ATOM 506 CG2 THR A 36 1.333 9.374 -9.577 1.00 0.00 C ATOM 0 H THR A 36 3.102 8.173 -8.191 1.00 0.00 H new ATOM 0 HA THR A 36 4.685 9.237 -10.410 1.00 0.00 H new ATOM 0 HB THR A 36 2.508 8.233 -10.947 1.00 0.00 H new ATOM 0 HG1 THR A 36 2.950 11.014 -11.274 1.00 0.00 H new ATOM 0 HG21 THR A 36 0.412 9.260 -10.149 1.00 0.00 H new ATOM 0 HG22 THR A 36 1.378 8.607 -8.804 1.00 0.00 H new ATOM 0 HG23 THR A 36 1.351 10.359 -9.111 1.00 0.00 H new ATOM 514 N GLY A 37 4.354 10.892 -7.894 1.00 0.00 N ATOM 515 CA GLY A 37 4.460 12.185 -7.244 1.00 0.00 C ATOM 516 C GLY A 37 5.844 12.438 -6.678 1.00 0.00 C ATOM 517 O GLY A 37 6.721 12.951 -7.372 1.00 0.00 O ATOM 0 H GLY A 37 4.634 10.098 -7.318 1.00 0.00 H new ATOM 0 HA2 GLY A 37 4.215 12.969 -7.960 1.00 0.00 H new ATOM 0 HA3 GLY A 37 3.726 12.246 -6.441 1.00 0.00 H new ATOM 521 N GLU A 38 6.038 12.077 -5.413 1.00 0.00 N ATOM 522 CA GLU A 38 7.325 12.271 -4.754 1.00 0.00 C ATOM 523 C GLU A 38 8.151 10.989 -4.787 1.00 0.00 C ATOM 524 O GLU A 38 7.647 9.903 -4.499 1.00 0.00 O ATOM 525 CB GLU A 38 7.119 12.720 -3.306 1.00 0.00 C ATOM 526 CG GLU A 38 6.286 11.753 -2.481 1.00 0.00 C ATOM 527 CD GLU A 38 6.329 12.064 -0.998 1.00 0.00 C ATOM 528 OE1 GLU A 38 7.423 11.967 -0.403 1.00 0.00 O ATOM 529 OE2 GLU A 38 5.269 12.404 -0.432 1.00 0.00 O ATOM 0 H GLU A 38 5.322 11.650 -4.825 1.00 0.00 H new ATOM 0 HA GLU A 38 7.868 13.047 -5.294 1.00 0.00 H new ATOM 0 HB2 GLU A 38 8.092 12.844 -2.831 1.00 0.00 H new ATOM 0 HB3 GLU A 38 6.636 13.697 -3.303 1.00 0.00 H new ATOM 0 HG2 GLU A 38 5.252 11.785 -2.825 1.00 0.00 H new ATOM 0 HG3 GLU A 38 6.646 10.737 -2.646 1.00 0.00 H new ATOM 536 N LYS A 39 9.425 11.122 -5.142 1.00 0.00 N ATOM 537 CA LYS A 39 10.324 9.976 -5.214 1.00 0.00 C ATOM 538 C LYS A 39 11.740 10.369 -4.806 1.00 0.00 C ATOM 539 O LYS A 39 12.156 11.519 -4.946 1.00 0.00 O ATOM 540 CB LYS A 39 10.332 9.396 -6.630 1.00 0.00 C ATOM 541 CG LYS A 39 10.705 10.408 -7.699 1.00 0.00 C ATOM 542 CD LYS A 39 10.904 9.743 -9.051 1.00 0.00 C ATOM 543 CE LYS A 39 9.581 9.290 -9.650 1.00 0.00 C ATOM 544 NZ LYS A 39 9.761 8.156 -10.599 1.00 0.00 N ATOM 0 H LYS A 39 9.858 12.013 -5.384 1.00 0.00 H new ATOM 0 HA LYS A 39 9.962 9.218 -4.520 1.00 0.00 H new ATOM 0 HB2 LYS A 39 11.034 8.563 -6.669 1.00 0.00 H new ATOM 0 HB3 LYS A 39 9.345 8.991 -6.853 1.00 0.00 H new ATOM 0 HG2 LYS A 39 9.923 11.163 -7.775 1.00 0.00 H new ATOM 0 HG3 LYS A 39 11.620 10.925 -7.409 1.00 0.00 H new ATOM 0 HD2 LYS A 39 11.393 10.440 -9.732 1.00 0.00 H new ATOM 0 HD3 LYS A 39 11.568 8.885 -8.942 1.00 0.00 H new ATOM 0 HE2 LYS A 39 8.904 8.990 -8.850 1.00 0.00 H new ATOM 0 HE3 LYS A 39 9.112 10.126 -10.168 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 8.837 7.877 -10.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 10.387 8.450 -11.376 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 10.185 7.349 -10.099 1.00 0.00 H new ATOM 558 N PRO A 40 12.500 9.392 -4.289 1.00 0.00 N ATOM 559 CA PRO A 40 13.882 9.612 -3.852 1.00 0.00 C ATOM 560 C PRO A 40 14.827 9.863 -5.022 1.00 0.00 C ATOM 561 O PRO A 40 14.516 9.533 -6.166 1.00 0.00 O ATOM 562 CB PRO A 40 14.243 8.304 -3.145 1.00 0.00 C ATOM 563 CG PRO A 40 13.350 7.282 -3.759 1.00 0.00 C ATOM 564 CD PRO A 40 12.070 7.998 -4.092 1.00 0.00 C ATOM 0 HA PRO A 40 13.973 10.494 -3.219 1.00 0.00 H new ATOM 0 HB2 PRO A 40 15.293 8.051 -3.292 1.00 0.00 H new ATOM 0 HB3 PRO A 40 14.080 8.377 -2.070 1.00 0.00 H new ATOM 0 HG2 PRO A 40 13.803 6.855 -4.654 1.00 0.00 H new ATOM 0 HG3 PRO A 40 13.168 6.458 -3.069 1.00 0.00 H new ATOM 0 HD2 PRO A 40 11.604 7.591 -4.989 1.00 0.00 H new ATOM 0 HD3 PRO A 40 11.341 7.913 -3.287 1.00 0.00 H new ATOM 572 N SER A 41 15.983 10.450 -4.728 1.00 0.00 N ATOM 573 CA SER A 41 16.973 10.748 -5.757 1.00 0.00 C ATOM 574 C SER A 41 16.967 9.676 -6.843 1.00 0.00 C ATOM 575 O SER A 41 16.637 9.948 -7.997 1.00 0.00 O ATOM 576 CB SER A 41 18.368 10.855 -5.138 1.00 0.00 C ATOM 577 OG SER A 41 18.538 12.097 -4.477 1.00 0.00 O ATOM 0 H SER A 41 16.257 10.729 -3.786 1.00 0.00 H new ATOM 0 HA SER A 41 16.711 11.703 -6.212 1.00 0.00 H new ATOM 0 HB2 SER A 41 18.519 10.039 -4.431 1.00 0.00 H new ATOM 0 HB3 SER A 41 19.124 10.747 -5.916 1.00 0.00 H new ATOM 0 HG SER A 41 19.437 12.140 -4.088 1.00 0.00 H new ATOM 583 N GLY A 42 17.335 8.456 -6.464 1.00 0.00 N ATOM 584 CA GLY A 42 17.366 7.361 -7.416 1.00 0.00 C ATOM 585 C GLY A 42 16.107 6.518 -7.371 1.00 0.00 C ATOM 586 O GLY A 42 15.114 6.881 -6.741 1.00 0.00 O ATOM 0 H GLY A 42 17.612 8.206 -5.515 1.00 0.00 H new ATOM 0 HA2 GLY A 42 17.496 7.761 -8.421 1.00 0.00 H new ATOM 0 HA3 GLY A 42 18.230 6.729 -7.210 1.00 0.00 H new ATOM 590 N PRO A 43 16.138 5.365 -8.055 1.00 0.00 N ATOM 591 CA PRO A 43 14.998 4.445 -8.107 1.00 0.00 C ATOM 592 C PRO A 43 14.746 3.758 -6.769 1.00 0.00 C ATOM 593 O PRO A 43 15.679 3.485 -6.015 1.00 0.00 O ATOM 594 CB PRO A 43 15.418 3.419 -9.163 1.00 0.00 C ATOM 595 CG PRO A 43 16.908 3.451 -9.151 1.00 0.00 C ATOM 596 CD PRO A 43 17.289 4.869 -8.829 1.00 0.00 C ATOM 0 HA PRO A 43 14.068 4.962 -8.341 1.00 0.00 H new ATOM 0 HB2 PRO A 43 15.041 2.425 -8.921 1.00 0.00 H new ATOM 0 HB3 PRO A 43 15.024 3.679 -10.146 1.00 0.00 H new ATOM 0 HG2 PRO A 43 17.307 2.761 -8.407 1.00 0.00 H new ATOM 0 HG3 PRO A 43 17.313 3.148 -10.117 1.00 0.00 H new ATOM 0 HD2 PRO A 43 18.212 4.916 -8.251 1.00 0.00 H new ATOM 0 HD3 PRO A 43 17.449 5.457 -9.733 1.00 0.00 H new ATOM 604 N SER A 44 13.478 3.482 -6.481 1.00 0.00 N ATOM 605 CA SER A 44 13.102 2.831 -5.232 1.00 0.00 C ATOM 606 C SER A 44 12.547 1.434 -5.493 1.00 0.00 C ATOM 607 O SER A 44 11.639 1.256 -6.304 1.00 0.00 O ATOM 608 CB SER A 44 12.065 3.672 -4.485 1.00 0.00 C ATOM 609 OG SER A 44 10.816 3.655 -5.155 1.00 0.00 O ATOM 0 H SER A 44 12.694 3.699 -7.096 1.00 0.00 H new ATOM 0 HA SER A 44 13.997 2.739 -4.616 1.00 0.00 H new ATOM 0 HB2 SER A 44 11.943 3.289 -3.472 1.00 0.00 H new ATOM 0 HB3 SER A 44 12.420 4.699 -4.397 1.00 0.00 H new ATOM 0 HG SER A 44 10.689 2.785 -5.588 1.00 0.00 H new ATOM 615 N SER A 45 13.101 0.445 -4.799 1.00 0.00 N ATOM 616 CA SER A 45 12.666 -0.938 -4.958 1.00 0.00 C ATOM 617 C SER A 45 12.646 -1.659 -3.614 1.00 0.00 C ATOM 618 O SER A 45 13.534 -1.472 -2.783 1.00 0.00 O ATOM 619 CB SER A 45 13.586 -1.676 -5.932 1.00 0.00 C ATOM 620 OG SER A 45 12.894 -2.719 -6.597 1.00 0.00 O ATOM 0 H SER A 45 13.852 0.576 -4.121 1.00 0.00 H new ATOM 0 HA SER A 45 11.653 -0.930 -5.362 1.00 0.00 H new ATOM 0 HB2 SER A 45 13.983 -0.974 -6.665 1.00 0.00 H new ATOM 0 HB3 SER A 45 14.438 -2.088 -5.391 1.00 0.00 H new ATOM 0 HG SER A 45 13.504 -3.174 -7.215 1.00 0.00 H new ATOM 626 N GLY A 46 11.625 -2.486 -3.408 1.00 0.00 N ATOM 627 CA GLY A 46 11.508 -3.223 -2.163 1.00 0.00 C ATOM 628 C GLY A 46 10.090 -3.230 -1.625 1.00 0.00 C ATOM 629 O GLY A 46 9.899 -2.973 -0.438 1.00 0.00 O ATOM 0 H GLY A 46 10.878 -2.659 -4.080 1.00 0.00 H new ATOM 0 HA2 GLY A 46 11.839 -4.250 -2.319 1.00 0.00 H new ATOM 0 HA3 GLY A 46 12.173 -2.783 -1.420 1.00 0.00 H new TER 633 GLY A 46 HETATM 634 ZN ZN A 201 3.152 1.425 -4.791 1.00 0.00 ZN