USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 212 hydrogens (7 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 7 NVA HD3 : A 7 NVA CD : A 8 CYS N :(H bumps) USER MOD NoAdj-H: A 7 NVA HD1 : A 7 NVA CD : A 8 CYS SG :(H bumps) USER MOD NoAdj-H: A 7 NVA H2 : A 7 NVA N : A 6 PHE C :(H bumps) USER MOD NoAdj-H: A 7 NVA H : A 7 NVA N : A 6 PHE C :(H bumps) USER MOD NoAdj-H: A 8 CYS H : A 8 CYS N : A 7 NVA CD :(H bumps) USER MOD NoAdj-H: A 22 HIS HE2 : A 22 HIS NE2 : A 29 ZNZN :(H bumps) USER MOD NoAdj-H: A 26 HIS HE2 : A 26 HIS NE2 : A 29 ZNZN :(H bumps) USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -0.125 K(o=-0.13,f=-2.3) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 100:sc= 0.378 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 THR OG1 : rot -86:sc= -1.48! USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 2 20.434 5.671 -4.813 1.00 0.00 N ATOM 2 CA PHE A 2 19.070 5.070 -4.851 1.00 0.00 C ATOM 3 C PHE A 2 18.290 5.431 -3.576 1.00 0.00 C ATOM 4 O PHE A 2 17.927 6.570 -3.364 1.00 0.00 O ATOM 5 CB PHE A 2 19.300 3.559 -4.932 1.00 0.00 C ATOM 6 CG PHE A 2 19.826 3.180 -6.294 1.00 0.00 C ATOM 7 CD1 PHE A 2 19.017 3.318 -7.427 1.00 0.00 C ATOM 8 CD2 PHE A 2 21.121 2.670 -6.417 1.00 0.00 C ATOM 9 CE1 PHE A 2 19.509 2.948 -8.685 1.00 0.00 C ATOM 10 CE2 PHE A 2 21.610 2.298 -7.673 1.00 0.00 C ATOM 11 CZ PHE A 2 20.805 2.437 -8.806 1.00 0.00 C ATOM 0 HA PHE A 2 18.484 5.437 -5.693 1.00 0.00 H new ATOM 0 HB2 PHE A 2 20.008 3.251 -4.163 1.00 0.00 H new ATOM 0 HB3 PHE A 2 18.367 3.031 -4.736 1.00 0.00 H new ATOM 0 HD1 PHE A 2 18.015 3.709 -7.332 1.00 0.00 H new ATOM 0 HD2 PHE A 2 21.744 2.563 -5.542 1.00 0.00 H new ATOM 0 HE1 PHE A 2 18.888 3.057 -9.561 1.00 0.00 H new ATOM 0 HE2 PHE A 2 22.611 1.903 -7.767 1.00 0.00 H new ATOM 0 HZ PHE A 2 21.184 2.150 -9.776 1.00 0.00 H new ATOM 21 N GLN A 3 18.031 4.468 -2.724 1.00 0.00 N ATOM 22 CA GLN A 3 17.280 4.756 -1.468 1.00 0.00 C ATOM 23 C GLN A 3 17.152 3.474 -0.639 1.00 0.00 C ATOM 24 O GLN A 3 17.087 2.387 -1.177 1.00 0.00 O ATOM 25 CB GLN A 3 15.905 5.239 -1.929 1.00 0.00 C ATOM 26 CG GLN A 3 14.960 5.312 -0.728 1.00 0.00 C ATOM 27 CD GLN A 3 13.523 5.496 -1.219 1.00 0.00 C ATOM 28 OE1 GLN A 3 12.978 6.579 -1.146 1.00 0.00 O ATOM 29 NE2 GLN A 3 12.882 4.476 -1.721 1.00 0.00 N ATOM 0 H GLN A 3 18.309 3.494 -2.847 1.00 0.00 H new ATOM 0 HA GLN A 3 17.778 5.497 -0.843 1.00 0.00 H new ATOM 0 HB2 GLN A 3 15.991 6.219 -2.398 1.00 0.00 H new ATOM 0 HB3 GLN A 3 15.503 4.560 -2.681 1.00 0.00 H new ATOM 0 HG2 GLN A 3 15.039 4.401 -0.134 1.00 0.00 H new ATOM 0 HG3 GLN A 3 15.243 6.141 -0.079 1.00 0.00 H new ATOM 0 HE21 GLN A 3 13.339 3.566 -1.783 1.00 0.00 H new ATOM 0 HE22 GLN A 3 11.924 4.589 -2.052 1.00 0.00 H new ATOM 38 N CYS A 4 17.101 3.583 0.660 1.00 0.00 N ATOM 39 CA CYS A 4 16.961 2.354 1.494 1.00 0.00 C ATOM 40 C CYS A 4 15.488 2.112 1.830 1.00 0.00 C ATOM 41 O CYS A 4 14.711 3.036 1.966 1.00 0.00 O ATOM 42 CB CYS A 4 17.747 2.633 2.773 1.00 0.00 C ATOM 43 SG CYS A 4 17.573 1.220 3.892 1.00 0.00 S ATOM 0 H CYS A 4 17.150 4.461 1.177 1.00 0.00 H new ATOM 0 HA CYS A 4 17.330 1.470 0.975 1.00 0.00 H new ATOM 0 HB2 CYS A 4 18.798 2.801 2.540 1.00 0.00 H new ATOM 0 HB3 CYS A 4 17.378 3.540 3.252 1.00 0.00 H new ATOM 48 N THR A 5 15.101 0.876 1.976 1.00 0.00 N ATOM 49 CA THR A 5 13.682 0.573 2.315 1.00 0.00 C ATOM 50 C THR A 5 13.620 -0.673 3.195 1.00 0.00 C ATOM 51 O THR A 5 12.735 -1.496 3.071 1.00 0.00 O ATOM 52 CB THR A 5 12.990 0.328 0.974 1.00 0.00 C ATOM 53 OG1 THR A 5 13.881 -0.354 0.101 1.00 0.00 O ATOM 54 CG2 THR A 5 12.589 1.667 0.353 1.00 0.00 C ATOM 0 H THR A 5 15.706 0.061 1.875 1.00 0.00 H new ATOM 0 HA THR A 5 13.202 1.381 2.867 1.00 0.00 H new ATOM 0 HB THR A 5 12.098 -0.279 1.130 1.00 0.00 H new ATOM 0 HG1 THR A 5 13.438 -0.514 -0.759 1.00 0.00 H new ATOM 0 HG21 THR A 5 12.096 1.491 -0.603 1.00 0.00 H new ATOM 0 HG22 THR A 5 11.906 2.189 1.023 1.00 0.00 H new ATOM 0 HG23 THR A 5 13.479 2.276 0.196 1.00 0.00 H new ATOM 62 N PHE A 6 14.566 -0.816 4.077 1.00 0.00 N ATOM 63 CA PHE A 6 14.589 -2.006 4.967 1.00 0.00 C ATOM 64 C PHE A 6 14.690 -1.589 6.434 1.00 0.00 C ATOM 65 O PHE A 6 15.404 -0.670 6.783 1.00 0.00 O ATOM 66 CB PHE A 6 15.848 -2.761 4.562 1.00 0.00 C ATOM 67 CG PHE A 6 16.092 -3.886 5.540 1.00 0.00 C ATOM 68 CD1 PHE A 6 16.815 -3.645 6.717 1.00 0.00 C ATOM 69 CD2 PHE A 6 15.596 -5.167 5.273 1.00 0.00 C ATOM 70 CE1 PHE A 6 17.040 -4.687 7.624 1.00 0.00 C ATOM 71 CE2 PHE A 6 15.823 -6.208 6.181 1.00 0.00 C ATOM 72 CZ PHE A 6 16.545 -5.969 7.356 1.00 0.00 C ATOM 0 H PHE A 6 15.329 -0.155 4.220 1.00 0.00 H new ATOM 0 HA PHE A 6 13.682 -2.603 4.869 1.00 0.00 H new ATOM 0 HB2 PHE A 6 15.739 -3.158 3.553 1.00 0.00 H new ATOM 0 HB3 PHE A 6 16.703 -2.085 4.547 1.00 0.00 H new ATOM 0 HD1 PHE A 6 17.198 -2.656 6.923 1.00 0.00 H new ATOM 0 HD2 PHE A 6 15.038 -5.352 4.367 1.00 0.00 H new ATOM 0 HE1 PHE A 6 17.596 -4.502 8.531 1.00 0.00 H new ATOM 0 HE2 PHE A 6 15.441 -7.197 5.975 1.00 0.00 H new ATOM 0 HZ PHE A 6 16.720 -6.773 8.056 1.00 0.00 H new HETATM 82 N NVA A 7 14.001 -2.277 7.300 1.00 0.00 N HETATM 83 CA NVA A 7 14.081 -1.941 8.749 1.00 0.00 C HETATM 84 CB NVA A 7 15.523 -2.258 9.134 1.00 0.00 C HETATM 85 CG NVA A 7 15.829 -1.784 10.572 1.00 0.00 C HETATM 86 CD NVA A 7 14.668 -0.957 11.159 1.00 0.00 C HETATM 87 C NVA A 7 13.835 -0.458 8.990 1.00 0.00 C HETATM 88 O NVA A 7 13.240 0.232 8.186 1.00 0.00 O HETATM 0 HG3 NVA A 7 16.018 -2.649 11.208 1.00 0.00 H new HETATM 0 HG2 NVA A 7 16.739 -1.184 10.572 1.00 0.00 H new HETATM 0 HD2 NVA A 7 13.764 -1.565 11.184 1.00 0.00 H new HETATM 0 HB3 NVA A 7 15.696 -3.331 9.056 1.00 0.00 H new HETATM 0 HB2 NVA A 7 16.205 -1.774 8.435 1.00 0.00 H new HETATM 0 HA NVA A 7 13.336 -2.493 9.323 1.00 0.00 H new ATOM 96 N CYS A 8 14.327 0.038 10.094 1.00 0.00 N ATOM 97 CA CYS A 8 14.168 1.486 10.397 1.00 0.00 C ATOM 98 C CYS A 8 15.372 2.241 9.835 1.00 0.00 C ATOM 99 O CYS A 8 15.379 3.453 9.747 1.00 0.00 O ATOM 100 CB CYS A 8 14.131 1.583 11.923 1.00 0.00 C ATOM 101 SG CYS A 8 14.818 0.071 12.639 1.00 0.00 S ATOM 0 HA CYS A 8 13.268 1.916 9.956 1.00 0.00 H new ATOM 0 HB2 CYS A 8 14.703 2.449 12.257 1.00 0.00 H new ATOM 0 HB3 CYS A 8 13.106 1.727 12.264 1.00 0.00 H new ATOM 105 N CYS A 9 16.390 1.520 9.439 1.00 0.00 N ATOM 106 CA CYS A 9 17.594 2.176 8.865 1.00 0.00 C ATOM 107 C CYS A 9 17.159 3.137 7.764 1.00 0.00 C ATOM 108 O CYS A 9 17.429 4.320 7.812 1.00 0.00 O ATOM 109 CB CYS A 9 18.423 1.023 8.283 1.00 0.00 C ATOM 110 SG CYS A 9 19.624 1.666 7.087 1.00 0.00 S ATOM 0 H CYS A 9 16.435 0.502 9.490 1.00 0.00 H new ATOM 0 HA CYS A 9 18.162 2.751 9.596 1.00 0.00 H new ATOM 0 HB2 CYS A 9 18.941 0.496 9.084 1.00 0.00 H new ATOM 0 HB3 CYS A 9 17.766 0.300 7.799 1.00 0.00 H new ATOM 115 N GLY A 10 16.477 2.624 6.778 1.00 0.00 N ATOM 116 CA GLY A 10 16.002 3.490 5.658 1.00 0.00 C ATOM 117 C GLY A 10 17.071 4.533 5.310 1.00 0.00 C ATOM 118 O GLY A 10 16.792 5.711 5.212 1.00 0.00 O ATOM 0 H GLY A 10 16.226 1.639 6.698 1.00 0.00 H new ATOM 0 HA2 GLY A 10 15.781 2.878 4.783 1.00 0.00 H new ATOM 0 HA3 GLY A 10 15.075 3.988 5.941 1.00 0.00 H new ATOM 122 N LYS A 11 18.291 4.109 5.116 1.00 0.00 N ATOM 123 CA LYS A 11 19.373 5.076 4.768 1.00 0.00 C ATOM 124 C LYS A 11 19.175 5.606 3.345 1.00 0.00 C ATOM 125 O LYS A 11 18.180 5.338 2.702 1.00 0.00 O ATOM 126 CB LYS A 11 20.669 4.270 4.863 1.00 0.00 C ATOM 127 CG LYS A 11 21.851 5.221 5.059 1.00 0.00 C ATOM 128 CD LYS A 11 22.760 5.166 3.830 1.00 0.00 C ATOM 129 CE LYS A 11 23.491 6.501 3.674 1.00 0.00 C ATOM 130 NZ LYS A 11 24.857 6.257 4.213 1.00 0.00 N ATOM 0 H LYS A 11 18.586 3.135 5.183 1.00 0.00 H new ATOM 0 HA LYS A 11 19.380 5.942 5.430 1.00 0.00 H new ATOM 0 HB2 LYS A 11 20.612 3.568 5.695 1.00 0.00 H new ATOM 0 HB3 LYS A 11 20.810 3.680 3.957 1.00 0.00 H new ATOM 0 HG2 LYS A 11 21.491 6.238 5.213 1.00 0.00 H new ATOM 0 HG3 LYS A 11 22.411 4.943 5.952 1.00 0.00 H new ATOM 0 HD2 LYS A 11 23.481 4.355 3.934 1.00 0.00 H new ATOM 0 HD3 LYS A 11 22.170 4.956 2.938 1.00 0.00 H new ATOM 0 HE2 LYS A 11 23.528 6.811 2.630 1.00 0.00 H new ATOM 0 HE3 LYS A 11 22.985 7.295 4.224 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 25.420 7.129 4.140 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 24.790 5.970 5.210 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 25.316 5.502 3.665 1.00 0.00 H new ATOM 144 N ARG A 12 20.115 6.359 2.851 1.00 0.00 N ATOM 145 CA ARG A 12 19.982 6.908 1.470 1.00 0.00 C ATOM 146 C ARG A 12 21.066 6.324 0.559 1.00 0.00 C ATOM 147 O ARG A 12 22.217 6.222 0.936 1.00 0.00 O ATOM 148 CB ARG A 12 20.167 8.418 1.625 1.00 0.00 C ATOM 149 CG ARG A 12 20.375 9.052 0.248 1.00 0.00 C ATOM 150 CD ARG A 12 20.386 10.576 0.383 1.00 0.00 C ATOM 151 NE ARG A 12 19.009 10.932 0.824 1.00 0.00 N ATOM 152 CZ ARG A 12 18.167 11.457 -0.024 1.00 0.00 C ATOM 153 NH1 ARG A 12 18.146 11.045 -1.262 1.00 0.00 N ATOM 154 NH2 ARG A 12 17.347 12.394 0.365 1.00 0.00 N ATOM 0 H ARG A 12 20.971 6.620 3.342 1.00 0.00 H new ATOM 0 HA ARG A 12 19.022 6.659 1.018 1.00 0.00 H new ATOM 0 HB2 ARG A 12 19.293 8.854 2.109 1.00 0.00 H new ATOM 0 HB3 ARG A 12 21.024 8.626 2.266 1.00 0.00 H new ATOM 0 HG2 ARG A 12 21.315 8.708 -0.184 1.00 0.00 H new ATOM 0 HG3 ARG A 12 19.580 8.742 -0.430 1.00 0.00 H new ATOM 0 HD2 ARG A 12 21.130 10.903 1.109 1.00 0.00 H new ATOM 0 HD3 ARG A 12 20.633 11.055 -0.564 1.00 0.00 H new ATOM 0 HE ARG A 12 18.724 10.766 1.789 1.00 0.00 H new ATOM 0 HH11 ARG A 12 18.787 10.313 -1.567 1.00 0.00 H new ATOM 0 HH12 ARG A 12 17.488 11.455 -1.925 1.00 0.00 H new ATOM 0 HH21 ARG A 12 17.364 12.717 1.332 1.00 0.00 H new ATOM 0 HH22 ARG A 12 16.689 12.804 -0.298 1.00 0.00 H new ATOM 168 N PHE A 13 20.710 5.944 -0.639 1.00 0.00 N ATOM 169 CA PHE A 13 21.722 5.374 -1.571 1.00 0.00 C ATOM 170 C PHE A 13 22.057 6.388 -2.665 1.00 0.00 C ATOM 171 O PHE A 13 21.225 7.174 -3.073 1.00 0.00 O ATOM 172 CB PHE A 13 21.064 4.129 -2.167 1.00 0.00 C ATOM 173 CG PHE A 13 20.639 3.191 -1.059 1.00 0.00 C ATOM 174 CD1 PHE A 13 21.179 3.329 0.226 1.00 0.00 C ATOM 175 CD2 PHE A 13 19.709 2.178 -1.320 1.00 0.00 C ATOM 176 CE1 PHE A 13 20.789 2.458 1.247 1.00 0.00 C ATOM 177 CE2 PHE A 13 19.320 1.304 -0.298 1.00 0.00 C ATOM 178 CZ PHE A 13 19.859 1.444 0.985 1.00 0.00 C ATOM 0 H PHE A 13 19.762 6.004 -1.011 1.00 0.00 H new ATOM 0 HA PHE A 13 22.658 5.131 -1.067 1.00 0.00 H new ATOM 0 HB2 PHE A 13 20.199 4.415 -2.765 1.00 0.00 H new ATOM 0 HB3 PHE A 13 21.761 3.624 -2.836 1.00 0.00 H new ATOM 0 HD1 PHE A 13 21.898 4.109 0.428 1.00 0.00 H new ATOM 0 HD2 PHE A 13 19.291 2.071 -2.310 1.00 0.00 H new ATOM 0 HE1 PHE A 13 21.205 2.567 2.238 1.00 0.00 H new ATOM 0 HE2 PHE A 13 18.604 0.522 -0.500 1.00 0.00 H new ATOM 0 HZ PHE A 13 19.558 0.770 1.774 1.00 0.00 H new ATOM 188 N SER A 14 23.269 6.380 -3.140 1.00 0.00 N ATOM 189 CA SER A 14 23.660 7.349 -4.205 1.00 0.00 C ATOM 190 C SER A 14 23.833 6.632 -5.547 1.00 0.00 C ATOM 191 O SER A 14 23.407 7.115 -6.577 1.00 0.00 O ATOM 192 CB SER A 14 24.992 7.934 -3.736 1.00 0.00 C ATOM 193 OG SER A 14 24.775 9.242 -3.223 1.00 0.00 O ATOM 0 H SER A 14 24.008 5.745 -2.838 1.00 0.00 H new ATOM 0 HA SER A 14 22.903 8.119 -4.356 1.00 0.00 H new ATOM 0 HB2 SER A 14 25.432 7.298 -2.968 1.00 0.00 H new ATOM 0 HB3 SER A 14 25.699 7.968 -4.565 1.00 0.00 H new ATOM 0 HG SER A 14 25.627 9.620 -2.920 1.00 0.00 H new ATOM 199 N LEU A 15 24.458 5.486 -5.546 1.00 0.00 N ATOM 200 CA LEU A 15 24.658 4.748 -6.827 1.00 0.00 C ATOM 201 C LEU A 15 24.696 3.239 -6.573 1.00 0.00 C ATOM 202 O LEU A 15 24.725 2.790 -5.445 1.00 0.00 O ATOM 203 CB LEU A 15 26.008 5.238 -7.354 1.00 0.00 C ATOM 204 CG LEU A 15 26.037 5.126 -8.879 1.00 0.00 C ATOM 205 CD1 LEU A 15 25.806 6.505 -9.498 1.00 0.00 C ATOM 206 CD2 LEU A 15 27.401 4.591 -9.323 1.00 0.00 C ATOM 0 H LEU A 15 24.838 5.030 -4.717 1.00 0.00 H new ATOM 0 HA LEU A 15 23.851 4.926 -7.537 1.00 0.00 H new ATOM 0 HB2 LEU A 15 26.173 6.272 -7.052 1.00 0.00 H new ATOM 0 HB3 LEU A 15 26.815 4.647 -6.921 1.00 0.00 H new ATOM 0 HG LEU A 15 25.252 4.445 -9.208 1.00 0.00 H new ATOM 0 HD11 LEU A 15 25.827 6.424 -10.585 1.00 0.00 H new ATOM 0 HD12 LEU A 15 24.836 6.888 -9.181 1.00 0.00 H new ATOM 0 HD13 LEU A 15 26.590 7.187 -9.170 1.00 0.00 H new ATOM 0 HD21 LEU A 15 27.424 4.510 -10.410 1.00 0.00 H new ATOM 0 HD22 LEU A 15 28.184 5.273 -8.993 1.00 0.00 H new ATOM 0 HD23 LEU A 15 27.567 3.608 -8.883 1.00 0.00 H new ATOM 218 N ASP A 16 24.692 2.455 -7.616 1.00 0.00 N ATOM 219 CA ASP A 16 24.722 0.975 -7.439 1.00 0.00 C ATOM 220 C ASP A 16 25.848 0.583 -6.482 1.00 0.00 C ATOM 221 O ASP A 16 25.638 -0.137 -5.526 1.00 0.00 O ATOM 222 CB ASP A 16 24.975 0.418 -8.841 1.00 0.00 C ATOM 223 CG ASP A 16 25.465 -1.028 -8.741 1.00 0.00 C ATOM 224 OD1 ASP A 16 26.596 -1.222 -8.326 1.00 0.00 O ATOM 225 OD2 ASP A 16 24.702 -1.917 -9.081 1.00 0.00 O ATOM 0 H ASP A 16 24.669 2.775 -8.584 1.00 0.00 H new ATOM 0 HA ASP A 16 23.799 0.585 -7.010 1.00 0.00 H new ATOM 0 HB2 ASP A 16 24.059 0.462 -9.431 1.00 0.00 H new ATOM 0 HB3 ASP A 16 25.716 1.028 -9.357 1.00 0.00 H new ATOM 230 N PHE A 17 27.039 1.053 -6.719 1.00 0.00 N ATOM 231 CA PHE A 17 28.158 0.701 -5.803 1.00 0.00 C ATOM 232 C PHE A 17 27.733 0.967 -4.359 1.00 0.00 C ATOM 233 O PHE A 17 27.765 0.089 -3.520 1.00 0.00 O ATOM 234 CB PHE A 17 29.313 1.612 -6.207 1.00 0.00 C ATOM 235 CG PHE A 17 30.394 1.556 -5.154 1.00 0.00 C ATOM 236 CD1 PHE A 17 30.939 0.324 -4.775 1.00 0.00 C ATOM 237 CD2 PHE A 17 30.851 2.737 -4.558 1.00 0.00 C ATOM 238 CE1 PHE A 17 31.941 0.272 -3.800 1.00 0.00 C ATOM 239 CE2 PHE A 17 31.854 2.686 -3.582 1.00 0.00 C ATOM 240 CZ PHE A 17 32.399 1.453 -3.203 1.00 0.00 C ATOM 0 H PHE A 17 27.286 1.661 -7.500 1.00 0.00 H new ATOM 0 HA PHE A 17 28.442 -0.349 -5.870 1.00 0.00 H new ATOM 0 HB2 PHE A 17 29.714 1.301 -7.172 1.00 0.00 H new ATOM 0 HB3 PHE A 17 28.958 2.636 -6.324 1.00 0.00 H new ATOM 0 HD1 PHE A 17 30.586 -0.587 -5.235 1.00 0.00 H new ATOM 0 HD2 PHE A 17 30.430 3.688 -4.851 1.00 0.00 H new ATOM 0 HE1 PHE A 17 32.361 -0.679 -3.508 1.00 0.00 H new ATOM 0 HE2 PHE A 17 32.207 3.597 -3.122 1.00 0.00 H new ATOM 0 HZ PHE A 17 33.172 1.413 -2.450 1.00 0.00 H new ATOM 250 N ASN A 18 27.314 2.167 -4.069 1.00 0.00 N ATOM 251 CA ASN A 18 26.863 2.479 -2.686 1.00 0.00 C ATOM 252 C ASN A 18 25.521 1.792 -2.430 1.00 0.00 C ATOM 253 O ASN A 18 25.088 1.642 -1.304 1.00 0.00 O ATOM 254 CB ASN A 18 26.709 4.000 -2.648 1.00 0.00 C ATOM 255 CG ASN A 18 28.087 4.656 -2.756 1.00 0.00 C ATOM 256 OD1 ASN A 18 29.090 4.044 -2.444 1.00 0.00 O ATOM 257 ND2 ASN A 18 28.180 5.884 -3.187 1.00 0.00 N ATOM 0 H ASN A 18 27.265 2.943 -4.729 1.00 0.00 H new ATOM 0 HA ASN A 18 27.561 2.132 -1.924 1.00 0.00 H new ATOM 0 HB2 ASN A 18 26.071 4.332 -3.467 1.00 0.00 H new ATOM 0 HB3 ASN A 18 26.222 4.304 -1.722 1.00 0.00 H new ATOM 0 HD21 ASN A 18 29.094 6.330 -3.262 1.00 0.00 H new ATOM 0 HD22 ASN A 18 27.339 6.398 -3.449 1.00 0.00 H new ATOM 264 N LEU A 19 24.864 1.367 -3.477 1.00 0.00 N ATOM 265 CA LEU A 19 23.553 0.680 -3.314 1.00 0.00 C ATOM 266 C LEU A 19 23.759 -0.683 -2.655 1.00 0.00 C ATOM 267 O LEU A 19 23.171 -0.989 -1.637 1.00 0.00 O ATOM 268 CB LEU A 19 23.022 0.500 -4.737 1.00 0.00 C ATOM 269 CG LEU A 19 21.544 0.110 -4.685 1.00 0.00 C ATOM 270 CD1 LEU A 19 21.417 -1.323 -4.161 1.00 0.00 C ATOM 271 CD2 LEU A 19 20.800 1.058 -3.744 1.00 0.00 C ATOM 0 H LEU A 19 25.182 1.467 -4.441 1.00 0.00 H new ATOM 0 HA LEU A 19 22.864 1.245 -2.686 1.00 0.00 H new ATOM 0 HB2 LEU A 19 23.146 1.424 -5.302 1.00 0.00 H new ATOM 0 HB3 LEU A 19 23.594 -0.270 -5.255 1.00 0.00 H new ATOM 0 HG LEU A 19 21.115 0.176 -5.685 1.00 0.00 H new ATOM 0 HD11 LEU A 19 20.365 -1.604 -4.123 1.00 0.00 H new ATOM 0 HD12 LEU A 19 21.950 -2.002 -4.826 1.00 0.00 H new ATOM 0 HD13 LEU A 19 21.846 -1.384 -3.161 1.00 0.00 H new ATOM 0 HD21 LEU A 19 19.747 0.781 -3.706 1.00 0.00 H new ATOM 0 HD22 LEU A 19 21.229 0.989 -2.744 1.00 0.00 H new ATOM 0 HD23 LEU A 19 20.893 2.081 -4.109 1.00 0.00 H new ATOM 283 N LYS A 20 24.597 -1.505 -3.228 1.00 0.00 N ATOM 284 CA LYS A 20 24.844 -2.847 -2.629 1.00 0.00 C ATOM 285 C LYS A 20 25.792 -2.711 -1.441 1.00 0.00 C ATOM 286 O LYS A 20 25.714 -3.452 -0.481 1.00 0.00 O ATOM 287 CB LYS A 20 25.487 -3.671 -3.745 1.00 0.00 C ATOM 288 CG LYS A 20 24.982 -5.113 -3.671 1.00 0.00 C ATOM 289 CD LYS A 20 25.406 -5.868 -4.932 1.00 0.00 C ATOM 290 CE LYS A 20 25.627 -7.344 -4.594 1.00 0.00 C ATOM 291 NZ LYS A 20 27.030 -7.627 -5.007 1.00 0.00 N ATOM 0 H LYS A 20 25.119 -1.306 -4.081 1.00 0.00 H new ATOM 0 HA LYS A 20 23.932 -3.316 -2.261 1.00 0.00 H new ATOM 0 HB2 LYS A 20 25.245 -3.239 -4.716 1.00 0.00 H new ATOM 0 HB3 LYS A 20 26.572 -3.649 -3.648 1.00 0.00 H new ATOM 0 HG2 LYS A 20 25.385 -5.606 -2.786 1.00 0.00 H new ATOM 0 HG3 LYS A 20 23.896 -5.125 -3.575 1.00 0.00 H new ATOM 0 HD2 LYS A 20 24.640 -5.771 -5.701 1.00 0.00 H new ATOM 0 HD3 LYS A 20 26.321 -5.436 -5.337 1.00 0.00 H new ATOM 0 HE2 LYS A 20 25.483 -7.531 -3.530 1.00 0.00 H new ATOM 0 HE3 LYS A 20 24.922 -7.981 -5.128 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 27.257 -8.622 -4.807 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 27.135 -7.446 -6.026 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 27.679 -7.010 -4.477 1.00 0.00 H new ATOM 305 N THR A 21 26.681 -1.757 -1.490 1.00 0.00 N ATOM 306 CA THR A 21 27.620 -1.562 -0.360 1.00 0.00 C ATOM 307 C THR A 21 26.818 -1.278 0.913 1.00 0.00 C ATOM 308 O THR A 21 27.313 -1.407 2.015 1.00 0.00 O ATOM 309 CB THR A 21 28.466 -0.353 -0.776 1.00 0.00 C ATOM 310 OG1 THR A 21 29.576 -0.798 -1.542 1.00 0.00 O ATOM 311 CG2 THR A 21 28.968 0.390 0.460 1.00 0.00 C ATOM 0 H THR A 21 26.794 -1.106 -2.267 1.00 0.00 H new ATOM 0 HA THR A 21 28.244 -2.431 -0.151 1.00 0.00 H new ATOM 0 HB THR A 21 27.852 0.323 -1.371 1.00 0.00 H new ATOM 0 HG1 THR A 21 29.388 -0.671 -2.495 1.00 0.00 H new ATOM 0 HG21 THR A 21 29.567 1.246 0.151 1.00 0.00 H new ATOM 0 HG22 THR A 21 28.117 0.735 1.047 1.00 0.00 H new ATOM 0 HG23 THR A 21 29.578 -0.281 1.065 1.00 0.00 H new ATOM 319 N HIS A 22 25.578 -0.897 0.764 1.00 0.00 N ATOM 320 CA HIS A 22 24.740 -0.610 1.960 1.00 0.00 C ATOM 321 C HIS A 22 23.751 -1.749 2.208 1.00 0.00 C ATOM 322 O HIS A 22 23.870 -2.487 3.163 1.00 0.00 O ATOM 323 CB HIS A 22 23.979 0.672 1.636 1.00 0.00 C ATOM 324 CG HIS A 22 22.971 0.914 2.719 1.00 0.00 C ATOM 325 ND1 HIS A 22 23.237 1.743 3.793 1.00 0.00 N ATOM 326 CD2 HIS A 22 21.711 0.413 2.932 1.00 0.00 C ATOM 327 CE1 HIS A 22 22.164 1.712 4.604 1.00 0.00 C ATOM 328 NE2 HIS A 22 21.207 0.920 4.124 1.00 0.00 N ATOM 0 H HIS A 22 25.111 -0.773 -0.134 1.00 0.00 H new ATOM 0 HA HIS A 22 25.352 -0.508 2.856 1.00 0.00 H new ATOM 0 HB2 HIS A 22 24.668 1.514 1.565 1.00 0.00 H new ATOM 0 HB3 HIS A 22 23.483 0.584 0.670 1.00 0.00 H new ATOM 0 HD1 HIS A 22 24.091 2.280 3.943 1.00 0.00 H new ATOM 0 HD2 HIS A 22 21.192 -0.269 2.275 1.00 0.00 H new ATOM 0 HE1 HIS A 22 22.088 2.262 5.530 1.00 0.00 H new ATOM 336 N VAL A 23 22.769 -1.897 1.359 1.00 0.00 N ATOM 337 CA VAL A 23 21.774 -2.991 1.567 1.00 0.00 C ATOM 338 C VAL A 23 22.484 -4.287 1.974 1.00 0.00 C ATOM 339 O VAL A 23 21.907 -5.148 2.609 1.00 0.00 O ATOM 340 CB VAL A 23 21.072 -3.157 0.221 1.00 0.00 C ATOM 341 CG1 VAL A 23 20.451 -1.823 -0.197 1.00 0.00 C ATOM 342 CG2 VAL A 23 22.089 -3.601 -0.833 1.00 0.00 C ATOM 0 H VAL A 23 22.613 -1.314 0.537 1.00 0.00 H new ATOM 0 HA VAL A 23 21.068 -2.757 2.363 1.00 0.00 H new ATOM 0 HB VAL A 23 20.289 -3.910 0.309 1.00 0.00 H new ATOM 0 HG11 VAL A 23 19.950 -1.940 -1.158 1.00 0.00 H new ATOM 0 HG12 VAL A 23 19.727 -1.508 0.554 1.00 0.00 H new ATOM 0 HG13 VAL A 23 21.233 -1.069 -0.286 1.00 0.00 H new ATOM 0 HG21 VAL A 23 21.589 -3.720 -1.794 1.00 0.00 H new ATOM 0 HG22 VAL A 23 22.873 -2.849 -0.922 1.00 0.00 H new ATOM 0 HG23 VAL A 23 22.531 -4.551 -0.534 1.00 0.00 H new ATOM 352 N LYS A 24 23.731 -4.434 1.615 1.00 0.00 N ATOM 353 CA LYS A 24 24.477 -5.673 1.982 1.00 0.00 C ATOM 354 C LYS A 24 24.156 -6.092 3.420 1.00 0.00 C ATOM 355 O LYS A 24 24.192 -7.258 3.750 1.00 0.00 O ATOM 356 CB LYS A 24 25.954 -5.303 1.846 1.00 0.00 C ATOM 357 CG LYS A 24 26.624 -6.237 0.837 1.00 0.00 C ATOM 358 CD LYS A 24 27.985 -6.682 1.378 1.00 0.00 C ATOM 359 CE LYS A 24 28.924 -5.476 1.452 1.00 0.00 C ATOM 360 NZ LYS A 24 30.282 -6.031 1.194 1.00 0.00 N ATOM 0 H LYS A 24 24.266 -3.748 1.082 1.00 0.00 H new ATOM 0 HA LYS A 24 24.206 -6.515 1.345 1.00 0.00 H new ATOM 0 HB2 LYS A 24 26.052 -4.268 1.520 1.00 0.00 H new ATOM 0 HB3 LYS A 24 26.450 -5.380 2.814 1.00 0.00 H new ATOM 0 HG2 LYS A 24 25.992 -7.106 0.654 1.00 0.00 H new ATOM 0 HG3 LYS A 24 26.750 -5.728 -0.118 1.00 0.00 H new ATOM 0 HD2 LYS A 24 27.868 -7.126 2.366 1.00 0.00 H new ATOM 0 HD3 LYS A 24 28.412 -7.449 0.732 1.00 0.00 H new ATOM 0 HE2 LYS A 24 28.658 -4.722 0.711 1.00 0.00 H new ATOM 0 HE3 LYS A 24 28.873 -4.995 2.429 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 30.983 -5.263 1.228 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 30.510 -6.741 1.919 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 30.302 -6.477 0.255 1.00 0.00 H new ATOM 374 N ILE A 25 23.838 -5.160 4.279 1.00 0.00 N ATOM 375 CA ILE A 25 23.508 -5.538 5.686 1.00 0.00 C ATOM 376 C ILE A 25 22.116 -6.159 5.728 1.00 0.00 C ATOM 377 O ILE A 25 21.942 -7.297 6.117 1.00 0.00 O ATOM 378 CB ILE A 25 23.518 -4.239 6.479 1.00 0.00 C ATOM 379 CG1 ILE A 25 24.757 -3.421 6.118 1.00 0.00 C ATOM 380 CG2 ILE A 25 23.536 -4.557 7.975 1.00 0.00 C ATOM 381 CD1 ILE A 25 24.319 -2.042 5.631 1.00 0.00 C ATOM 0 H ILE A 25 23.792 -4.162 4.071 1.00 0.00 H new ATOM 0 HA ILE A 25 24.216 -6.260 6.092 1.00 0.00 H new ATOM 0 HB ILE A 25 22.625 -3.663 6.237 1.00 0.00 H new ATOM 0 HG12 ILE A 25 25.410 -3.324 6.986 1.00 0.00 H new ATOM 0 HG13 ILE A 25 25.331 -3.929 5.343 1.00 0.00 H new ATOM 0 HG21 ILE A 25 23.543 -3.628 8.544 1.00 0.00 H new ATOM 0 HG22 ILE A 25 22.649 -5.135 8.235 1.00 0.00 H new ATOM 0 HG23 ILE A 25 24.429 -5.135 8.213 1.00 0.00 H new ATOM 0 HD11 ILE A 25 25.198 -1.452 5.371 1.00 0.00 H new ATOM 0 HD12 ILE A 25 23.683 -2.151 4.753 1.00 0.00 H new ATOM 0 HD13 ILE A 25 23.763 -1.537 6.421 1.00 0.00 H new ATOM 393 N HIS A 26 21.123 -5.427 5.306 1.00 0.00 N ATOM 394 CA HIS A 26 19.746 -5.989 5.299 1.00 0.00 C ATOM 395 C HIS A 26 19.782 -7.343 4.600 1.00 0.00 C ATOM 396 O HIS A 26 18.954 -8.202 4.828 1.00 0.00 O ATOM 397 CB HIS A 26 18.899 -4.989 4.509 1.00 0.00 C ATOM 398 CG HIS A 26 19.186 -3.595 4.995 1.00 0.00 C ATOM 399 ND1 HIS A 26 19.742 -3.347 6.243 1.00 0.00 N ATOM 400 CD2 HIS A 26 19.013 -2.365 4.412 1.00 0.00 C ATOM 401 CE1 HIS A 26 19.881 -2.015 6.366 1.00 0.00 C ATOM 402 NE2 HIS A 26 19.450 -1.372 5.283 1.00 0.00 N ATOM 0 H HIS A 26 21.206 -4.468 4.967 1.00 0.00 H new ATOM 0 HA HIS A 26 19.338 -6.136 6.299 1.00 0.00 H new ATOM 0 HB2 HIS A 26 19.122 -5.068 3.445 1.00 0.00 H new ATOM 0 HB3 HIS A 26 17.840 -5.217 4.630 1.00 0.00 H new ATOM 0 HD1 HIS A 26 19.998 -4.047 6.939 1.00 0.00 H new ATOM 0 HD2 HIS A 26 18.601 -2.194 3.428 1.00 0.00 H new ATOM 0 HE1 HIS A 26 20.292 -1.527 7.237 1.00 0.00 H new ATOM 410 N THR A 27 20.758 -7.537 3.758 1.00 0.00 N ATOM 411 CA THR A 27 20.885 -8.833 3.047 1.00 0.00 C ATOM 412 C THR A 27 21.962 -9.681 3.724 1.00 0.00 C ATOM 413 O THR A 27 22.029 -10.881 3.542 1.00 0.00 O ATOM 414 CB THR A 27 21.299 -8.468 1.621 1.00 0.00 C ATOM 415 OG1 THR A 27 22.434 -7.614 1.663 1.00 0.00 O ATOM 416 CG2 THR A 27 20.145 -7.752 0.919 1.00 0.00 C ATOM 0 H THR A 27 21.476 -6.848 3.533 1.00 0.00 H new ATOM 0 HA THR A 27 19.961 -9.412 3.058 1.00 0.00 H new ATOM 0 HB THR A 27 21.547 -9.376 1.071 1.00 0.00 H new ATOM 0 HG1 THR A 27 22.140 -6.685 1.765 1.00 0.00 H new ATOM 0 HG21 THR A 27 20.442 -7.493 -0.097 1.00 0.00 H new ATOM 0 HG22 THR A 27 19.275 -8.408 0.887 1.00 0.00 H new ATOM 0 HG23 THR A 27 19.894 -6.844 1.466 1.00 0.00 H new ATOM 424 N GLY A 28 22.809 -9.064 4.507 1.00 0.00 N ATOM 425 CA GLY A 28 23.883 -9.835 5.196 1.00 0.00 C ATOM 426 C GLY A 28 24.635 -10.689 4.174 1.00 0.00 C ATOM 427 O GLY A 28 24.489 -11.899 4.220 1.00 0.00 O ATOM 428 OXT GLY A 28 25.345 -10.118 3.362 1.00 0.00 O ATOM 0 H GLY A 28 22.802 -8.062 4.698 1.00 0.00 H new ATOM 0 HA2 GLY A 28 24.573 -9.153 5.693 1.00 0.00 H new ATOM 0 HA3 GLY A 28 23.450 -10.471 5.969 1.00 0.00 H new TER 432 GLY A 28 HETATM 433 ZN ZN A 29 19.470 0.606 5.045 1.00 0.00 ZN