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= -0.118 X(o=-0.12,f=0) USER MOD Single : A 5 THR OG1 : rot -51:sc= 0.847 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 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 100:sc= 0.148 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 THR OG1 : rot 20:sc= -2.03! USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 2 17.501 -4.829 3.991 1.00 0.00 N ATOM 2 CA PHE A 2 16.383 -3.993 3.468 1.00 0.00 C ATOM 3 C PHE A 2 16.279 -4.133 1.940 1.00 0.00 C ATOM 4 O PHE A 2 15.934 -5.179 1.427 1.00 0.00 O ATOM 5 CB PHE A 2 16.745 -2.557 3.855 1.00 0.00 C ATOM 6 CG PHE A 2 16.557 -2.347 5.337 1.00 0.00 C ATOM 7 CD1 PHE A 2 15.279 -2.409 5.904 1.00 0.00 C ATOM 8 CD2 PHE A 2 17.666 -2.068 6.141 1.00 0.00 C ATOM 9 CE1 PHE A 2 15.114 -2.195 7.279 1.00 0.00 C ATOM 10 CE2 PHE A 2 17.500 -1.851 7.512 1.00 0.00 C ATOM 11 CZ PHE A 2 16.225 -1.915 8.081 1.00 0.00 C ATOM 0 HA PHE A 2 15.419 -4.294 3.877 1.00 0.00 H new ATOM 0 HB2 PHE A 2 17.779 -2.350 3.580 1.00 0.00 H new ATOM 0 HB3 PHE A 2 16.121 -1.856 3.300 1.00 0.00 H new ATOM 0 HD1 PHE A 2 14.421 -2.621 5.283 1.00 0.00 H new ATOM 0 HD2 PHE A 2 18.652 -2.020 5.703 1.00 0.00 H new ATOM 0 HE1 PHE A 2 14.129 -2.246 7.719 1.00 0.00 H new ATOM 0 HE2 PHE A 2 18.357 -1.634 8.132 1.00 0.00 H new ATOM 0 HZ PHE A 2 16.098 -1.748 9.140 1.00 0.00 H new ATOM 21 N GLN A 3 16.578 -3.086 1.208 1.00 0.00 N ATOM 22 CA GLN A 3 16.501 -3.157 -0.279 1.00 0.00 C ATOM 23 C GLN A 3 16.939 -1.818 -0.880 1.00 0.00 C ATOM 24 O GLN A 3 16.751 -0.776 -0.284 1.00 0.00 O ATOM 25 CB GLN A 3 15.029 -3.432 -0.588 1.00 0.00 C ATOM 26 CG GLN A 3 14.751 -3.133 -2.063 1.00 0.00 C ATOM 27 CD GLN A 3 14.064 -4.338 -2.708 1.00 0.00 C ATOM 28 OE1 GLN A 3 12.860 -4.477 -2.634 1.00 0.00 O ATOM 29 NE2 GLN A 3 14.785 -5.221 -3.344 1.00 0.00 N ATOM 0 H GLN A 3 16.873 -2.184 1.582 1.00 0.00 H new ATOM 0 HA GLN A 3 17.150 -3.927 -0.697 1.00 0.00 H new ATOM 0 HB2 GLN A 3 14.788 -4.471 -0.365 1.00 0.00 H new ATOM 0 HB3 GLN A 3 14.392 -2.814 0.045 1.00 0.00 H new ATOM 0 HG2 GLN A 3 14.119 -2.250 -2.153 1.00 0.00 H new ATOM 0 HG3 GLN A 3 15.684 -2.912 -2.582 1.00 0.00 H new ATOM 0 HE21 GLN A 3 15.796 -5.104 -3.406 1.00 0.00 H new ATOM 0 HE22 GLN A 3 14.337 -6.028 -3.779 1.00 0.00 H new ATOM 38 N CYS A 4 17.509 -1.823 -2.054 1.00 0.00 N ATOM 39 CA CYS A 4 17.931 -0.531 -2.668 1.00 0.00 C ATOM 40 C CYS A 4 16.837 -0.013 -3.604 1.00 0.00 C ATOM 41 O CYS A 4 16.094 -0.776 -4.189 1.00 0.00 O ATOM 42 CB CYS A 4 19.193 -0.847 -3.468 1.00 0.00 C ATOM 43 SG CYS A 4 19.737 0.651 -4.327 1.00 0.00 S ATOM 0 H CYS A 4 17.700 -2.656 -2.610 1.00 0.00 H new ATOM 0 HA CYS A 4 18.110 0.235 -1.913 1.00 0.00 H new ATOM 0 HB2 CYS A 4 19.979 -1.207 -2.804 1.00 0.00 H new ATOM 0 HB3 CYS A 4 18.994 -1.642 -4.187 1.00 0.00 H new ATOM 48 N THR A 5 16.738 1.277 -3.755 1.00 0.00 N ATOM 49 CA THR A 5 15.699 1.845 -4.661 1.00 0.00 C ATOM 50 C THR A 5 16.214 3.139 -5.285 1.00 0.00 C ATOM 51 O THR A 5 15.486 4.097 -5.457 1.00 0.00 O ATOM 52 CB THR A 5 14.490 2.117 -3.765 1.00 0.00 C ATOM 53 OG1 THR A 5 13.438 2.666 -4.547 1.00 0.00 O ATOM 54 CG2 THR A 5 14.880 3.105 -2.665 1.00 0.00 C ATOM 0 H THR A 5 17.331 1.964 -3.291 1.00 0.00 H new ATOM 0 HA THR A 5 15.445 1.172 -5.480 1.00 0.00 H new ATOM 0 HB THR A 5 14.157 1.184 -3.310 1.00 0.00 H new ATOM 0 HG1 THR A 5 13.778 3.424 -5.066 1.00 0.00 H new ATOM 0 HG21 THR A 5 14.018 3.298 -2.027 1.00 0.00 H new ATOM 0 HG22 THR A 5 15.687 2.683 -2.066 1.00 0.00 H new ATOM 0 HG23 THR A 5 15.214 4.039 -3.117 1.00 0.00 H new ATOM 62 N PHE A 6 17.473 3.173 -5.613 1.00 0.00 N ATOM 63 CA PHE A 6 18.059 4.399 -6.214 1.00 0.00 C ATOM 64 C PHE A 6 18.801 4.073 -7.510 1.00 0.00 C ATOM 65 O PHE A 6 19.463 3.060 -7.622 1.00 0.00 O ATOM 66 CB PHE A 6 19.048 4.900 -5.170 1.00 0.00 C ATOM 67 CG PHE A 6 19.846 6.047 -5.745 1.00 0.00 C ATOM 68 CD1 PHE A 6 20.989 5.789 -6.515 1.00 0.00 C ATOM 69 CD2 PHE A 6 19.443 7.367 -5.511 1.00 0.00 C ATOM 70 CE1 PHE A 6 21.727 6.853 -7.048 1.00 0.00 C ATOM 71 CE2 PHE A 6 20.182 8.429 -6.044 1.00 0.00 C ATOM 72 CZ PHE A 6 21.324 8.173 -6.813 1.00 0.00 C ATOM 0 H PHE A 6 18.125 2.399 -5.490 1.00 0.00 H new ATOM 0 HA PHE A 6 17.293 5.133 -6.465 1.00 0.00 H new ATOM 0 HB2 PHE A 6 18.516 5.225 -4.276 1.00 0.00 H new ATOM 0 HB3 PHE A 6 19.716 4.093 -4.869 1.00 0.00 H new ATOM 0 HD1 PHE A 6 21.300 4.771 -6.697 1.00 0.00 H new ATOM 0 HD2 PHE A 6 18.562 7.566 -4.919 1.00 0.00 H new ATOM 0 HE1 PHE A 6 22.608 6.655 -7.641 1.00 0.00 H new ATOM 0 HE2 PHE A 6 19.871 9.447 -5.862 1.00 0.00 H new ATOM 0 HZ PHE A 6 21.893 8.993 -7.224 1.00 0.00 H new HETATM 82 N NVA A 7 18.719 4.940 -8.478 1.00 0.00 N HETATM 83 CA NVA A 7 19.445 4.700 -9.756 1.00 0.00 C HETATM 84 CB NVA A 7 20.920 4.798 -9.378 1.00 0.00 C HETATM 85 CG NVA A 7 21.824 4.378 -10.558 1.00 0.00 C HETATM 86 CD NVA A 7 21.001 3.810 -11.732 1.00 0.00 C HETATM 87 C NVA A 7 19.180 3.300 -10.292 1.00 0.00 C HETATM 88 O NVA A 7 18.202 2.660 -9.957 1.00 0.00 O HETATM 0 HG3 NVA A 7 22.400 5.238 -10.900 1.00 0.00 H new HETATM 0 HG2 NVA A 7 22.540 3.629 -10.219 1.00 0.00 H new HETATM 0 HD2 NVA A 7 20.303 4.568 -12.087 1.00 0.00 H new HETATM 0 HB3 NVA A 7 21.156 5.820 -9.081 1.00 0.00 H new HETATM 0 HB2 NVA A 7 21.121 4.161 -8.517 1.00 0.00 H new HETATM 0 HA NVA A 7 19.134 5.408 -10.524 1.00 0.00 H new ATOM 96 N CYS A 8 20.077 2.813 -11.106 1.00 0.00 N ATOM 97 CA CYS A 8 19.919 1.438 -11.653 1.00 0.00 C ATOM 98 C CYS A 8 20.602 0.452 -10.705 1.00 0.00 C ATOM 99 O CYS A 8 20.427 -0.747 -10.800 1.00 0.00 O ATOM 100 CB CYS A 8 20.618 1.455 -13.013 1.00 0.00 C ATOM 101 SG CYS A 8 21.125 3.145 -13.409 1.00 0.00 S ATOM 0 HA CYS A 8 18.876 1.138 -11.754 1.00 0.00 H new ATOM 0 HB2 CYS A 8 21.487 0.798 -12.995 1.00 0.00 H new ATOM 0 HB3 CYS A 8 19.947 1.075 -13.784 1.00 0.00 H new ATOM 105 N CYS A 9 21.373 0.959 -9.778 1.00 0.00 N ATOM 106 CA CYS A 9 22.061 0.071 -8.805 1.00 0.00 C ATOM 107 C CYS A 9 21.038 -0.874 -8.184 1.00 0.00 C ATOM 108 O CYS A 9 21.152 -2.080 -8.274 1.00 0.00 O ATOM 109 CB CYS A 9 22.632 1.022 -7.746 1.00 0.00 C ATOM 110 SG CYS A 9 23.021 0.103 -6.233 1.00 0.00 S ATOM 0 H CYS A 9 21.554 1.955 -9.656 1.00 0.00 H new ATOM 0 HA CYS A 9 22.841 -0.541 -9.259 1.00 0.00 H new ATOM 0 HB2 CYS A 9 23.530 1.507 -8.128 1.00 0.00 H new ATOM 0 HB3 CYS A 9 21.912 1.811 -7.527 1.00 0.00 H new ATOM 115 N GLY A 10 20.036 -0.319 -7.561 1.00 0.00 N ATOM 116 CA GLY A 10 18.982 -1.165 -6.927 1.00 0.00 C ATOM 117 C GLY A 10 19.618 -2.399 -6.276 1.00 0.00 C ATOM 118 O GLY A 10 19.192 -3.516 -6.495 1.00 0.00 O ATOM 0 H GLY A 10 19.900 0.687 -7.462 1.00 0.00 H new ATOM 0 HA2 GLY A 10 18.442 -0.586 -6.177 1.00 0.00 H new ATOM 0 HA3 GLY A 10 18.253 -1.474 -7.676 1.00 0.00 H new ATOM 122 N LYS A 11 20.631 -2.207 -5.473 1.00 0.00 N ATOM 123 CA LYS A 11 21.287 -3.369 -4.806 1.00 0.00 C ATOM 124 C LYS A 11 20.357 -3.971 -3.751 1.00 0.00 C ATOM 125 O LYS A 11 19.205 -3.605 -3.639 1.00 0.00 O ATOM 126 CB LYS A 11 22.540 -2.790 -4.146 1.00 0.00 C ATOM 127 CG LYS A 11 23.666 -3.824 -4.193 1.00 0.00 C ATOM 128 CD LYS A 11 24.801 -3.303 -5.077 1.00 0.00 C ATOM 129 CE LYS A 11 25.392 -4.461 -5.885 1.00 0.00 C ATOM 130 NZ LYS A 11 24.693 -4.409 -7.199 1.00 0.00 N ATOM 0 H LYS A 11 21.032 -1.296 -5.250 1.00 0.00 H new ATOM 0 HA LYS A 11 21.526 -4.167 -5.510 1.00 0.00 H new ATOM 0 HB2 LYS A 11 22.847 -1.879 -4.660 1.00 0.00 H new ATOM 0 HB3 LYS A 11 22.326 -2.516 -3.113 1.00 0.00 H new ATOM 0 HG2 LYS A 11 24.036 -4.021 -3.187 1.00 0.00 H new ATOM 0 HG3 LYS A 11 23.290 -4.769 -4.585 1.00 0.00 H new ATOM 0 HD2 LYS A 11 24.427 -2.530 -5.749 1.00 0.00 H new ATOM 0 HD3 LYS A 11 25.574 -2.843 -4.461 1.00 0.00 H new ATOM 0 HE2 LYS A 11 26.469 -4.349 -6.006 1.00 0.00 H new ATOM 0 HE3 LYS A 11 25.225 -5.416 -5.387 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 25.045 -5.174 -7.810 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 23.670 -4.525 -7.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 24.875 -3.491 -7.653 1.00 0.00 H new ATOM 144 N ARG A 12 20.850 -4.896 -2.979 1.00 0.00 N ATOM 145 CA ARG A 12 19.997 -5.527 -1.931 1.00 0.00 C ATOM 146 C ARG A 12 20.559 -5.234 -0.537 1.00 0.00 C ATOM 147 O ARG A 12 21.745 -5.352 -0.299 1.00 0.00 O ATOM 148 CB ARG A 12 20.053 -7.025 -2.226 1.00 0.00 C ATOM 149 CG ARG A 12 18.632 -7.565 -2.399 1.00 0.00 C ATOM 150 CD ARG A 12 18.591 -8.519 -3.595 1.00 0.00 C ATOM 151 NE ARG A 12 17.471 -8.024 -4.442 1.00 0.00 N ATOM 152 CZ ARG A 12 16.564 -8.855 -4.876 1.00 0.00 C ATOM 153 NH1 ARG A 12 16.922 -9.982 -5.429 1.00 0.00 N ATOM 154 NH2 ARG A 12 15.298 -8.561 -4.755 1.00 0.00 N ATOM 0 H ARG A 12 21.808 -5.244 -3.027 1.00 0.00 H new ATOM 0 HA ARG A 12 18.977 -5.144 -1.946 1.00 0.00 H new ATOM 0 HB2 ARG A 12 20.635 -7.207 -3.130 1.00 0.00 H new ATOM 0 HB3 ARG A 12 20.556 -7.548 -1.412 1.00 0.00 H new ATOM 0 HG2 ARG A 12 18.316 -8.085 -1.494 1.00 0.00 H new ATOM 0 HG3 ARG A 12 17.935 -6.741 -2.553 1.00 0.00 H new ATOM 0 HD2 ARG A 12 19.534 -8.508 -4.141 1.00 0.00 H new ATOM 0 HD3 ARG A 12 18.420 -9.547 -3.275 1.00 0.00 H new ATOM 0 HE ARG A 12 17.413 -7.035 -4.683 1.00 0.00 H new ATOM 0 HH11 ARG A 12 17.911 -10.213 -5.522 1.00 0.00 H new ATOM 0 HH12 ARG A 12 16.213 -10.632 -5.768 1.00 0.00 H new ATOM 0 HH21 ARG A 12 15.018 -7.681 -4.321 1.00 0.00 H new ATOM 0 HH22 ARG A 12 14.589 -9.211 -5.094 1.00 0.00 H new ATOM 168 N PHE A 13 19.717 -4.859 0.389 1.00 0.00 N ATOM 169 CA PHE A 13 20.205 -4.568 1.764 1.00 0.00 C ATOM 170 C PHE A 13 19.804 -5.701 2.710 1.00 0.00 C ATOM 171 O PHE A 13 18.871 -6.436 2.454 1.00 0.00 O ATOM 172 CB PHE A 13 19.525 -3.260 2.168 1.00 0.00 C ATOM 173 CG PHE A 13 19.816 -2.190 1.141 1.00 0.00 C ATOM 174 CD1 PHE A 13 20.895 -2.335 0.259 1.00 0.00 C ATOM 175 CD2 PHE A 13 19.009 -1.047 1.074 1.00 0.00 C ATOM 176 CE1 PHE A 13 21.164 -1.341 -0.686 1.00 0.00 C ATOM 177 CE2 PHE A 13 19.280 -0.051 0.129 1.00 0.00 C ATOM 178 CZ PHE A 13 20.358 -0.198 -0.751 1.00 0.00 C ATOM 0 H PHE A 13 18.713 -4.742 0.251 1.00 0.00 H new ATOM 0 HA PHE A 13 21.291 -4.483 1.807 1.00 0.00 H new ATOM 0 HB2 PHE A 13 18.449 -3.411 2.254 1.00 0.00 H new ATOM 0 HB3 PHE A 13 19.881 -2.942 3.148 1.00 0.00 H new ATOM 0 HD1 PHE A 13 21.519 -3.215 0.309 1.00 0.00 H new ATOM 0 HD2 PHE A 13 18.176 -0.934 1.753 1.00 0.00 H new ATOM 0 HE1 PHE A 13 21.995 -1.455 -1.367 1.00 0.00 H new ATOM 0 HE2 PHE A 13 18.658 0.830 0.079 1.00 0.00 H new ATOM 0 HZ PHE A 13 20.568 0.570 -1.480 1.00 0.00 H new ATOM 188 N SER A 14 20.501 -5.848 3.799 1.00 0.00 N ATOM 189 CA SER A 14 20.161 -6.936 4.762 1.00 0.00 C ATOM 190 C SER A 14 19.785 -6.343 6.122 1.00 0.00 C ATOM 191 O SER A 14 18.835 -6.765 6.752 1.00 0.00 O ATOM 192 CB SER A 14 21.433 -7.774 4.876 1.00 0.00 C ATOM 193 OG SER A 14 22.037 -7.888 3.594 1.00 0.00 O ATOM 0 H SER A 14 21.292 -5.263 4.067 1.00 0.00 H new ATOM 0 HA SER A 14 19.309 -7.530 4.430 1.00 0.00 H new ATOM 0 HB2 SER A 14 22.126 -7.310 5.577 1.00 0.00 H new ATOM 0 HB3 SER A 14 21.197 -8.763 5.269 1.00 0.00 H new ATOM 0 HG SER A 14 22.855 -8.424 3.664 1.00 0.00 H new ATOM 199 N LEU A 15 20.522 -5.369 6.581 1.00 0.00 N ATOM 200 CA LEU A 15 20.204 -4.753 7.901 1.00 0.00 C ATOM 201 C LEU A 15 20.557 -3.264 7.887 1.00 0.00 C ATOM 202 O LEU A 15 21.175 -2.771 6.965 1.00 0.00 O ATOM 203 CB LEU A 15 21.077 -5.506 8.907 1.00 0.00 C ATOM 204 CG LEU A 15 20.862 -4.932 10.309 1.00 0.00 C ATOM 205 CD1 LEU A 15 19.386 -5.054 10.692 1.00 0.00 C ATOM 206 CD2 LEU A 15 21.713 -5.712 11.313 1.00 0.00 C ATOM 0 H LEU A 15 21.330 -4.973 6.100 1.00 0.00 H new ATOM 0 HA LEU A 15 19.145 -4.824 8.148 1.00 0.00 H new ATOM 0 HB2 LEU A 15 20.828 -6.567 8.896 1.00 0.00 H new ATOM 0 HB3 LEU A 15 22.127 -5.422 8.626 1.00 0.00 H new ATOM 0 HG LEU A 15 21.154 -3.882 10.319 1.00 0.00 H new ATOM 0 HD11 LEU A 15 19.234 -4.645 11.691 1.00 0.00 H new ATOM 0 HD12 LEU A 15 18.778 -4.500 9.977 1.00 0.00 H new ATOM 0 HD13 LEU A 15 19.093 -6.104 10.682 1.00 0.00 H new ATOM 0 HD21 LEU A 15 21.561 -5.305 12.313 1.00 0.00 H new ATOM 0 HD22 LEU A 15 21.420 -6.762 11.301 1.00 0.00 H new ATOM 0 HD23 LEU A 15 22.765 -5.626 11.042 1.00 0.00 H new ATOM 218 N ASP A 16 20.165 -2.543 8.901 1.00 0.00 N ATOM 219 CA ASP A 16 20.473 -1.085 8.944 1.00 0.00 C ATOM 220 C ASP A 16 21.961 -0.855 8.672 1.00 0.00 C ATOM 221 O ASP A 16 22.329 -0.105 7.790 1.00 0.00 O ATOM 222 CB ASP A 16 20.091 -0.647 10.360 1.00 0.00 C ATOM 223 CG ASP A 16 20.804 0.662 10.709 1.00 0.00 C ATOM 224 OD1 ASP A 16 20.595 1.635 10.003 1.00 0.00 O ATOM 225 OD2 ASP A 16 21.547 0.669 11.677 1.00 0.00 O ATOM 0 H ASP A 16 19.644 -2.900 9.702 1.00 0.00 H new ATOM 0 HA ASP A 16 19.930 -0.516 8.189 1.00 0.00 H new ATOM 0 HB2 ASP A 16 19.011 -0.514 10.430 1.00 0.00 H new ATOM 0 HB3 ASP A 16 20.364 -1.422 11.076 1.00 0.00 H new ATOM 230 N PHE A 17 22.824 -1.496 9.409 1.00 0.00 N ATOM 231 CA PHE A 17 24.280 -1.305 9.163 1.00 0.00 C ATOM 232 C PHE A 17 24.559 -1.413 7.665 1.00 0.00 C ATOM 233 O PHE A 17 25.079 -0.502 7.052 1.00 0.00 O ATOM 234 CB PHE A 17 24.969 -2.433 9.926 1.00 0.00 C ATOM 235 CG PHE A 17 26.338 -1.979 10.374 1.00 0.00 C ATOM 236 CD1 PHE A 17 26.465 -0.880 11.232 1.00 0.00 C ATOM 237 CD2 PHE A 17 27.480 -2.657 9.931 1.00 0.00 C ATOM 238 CE1 PHE A 17 27.734 -0.459 11.647 1.00 0.00 C ATOM 239 CE2 PHE A 17 28.749 -2.236 10.347 1.00 0.00 C ATOM 240 CZ PHE A 17 28.876 -1.138 11.205 1.00 0.00 C ATOM 0 H PHE A 17 22.587 -2.139 10.165 1.00 0.00 H new ATOM 0 HA PHE A 17 24.638 -0.329 9.491 1.00 0.00 H new ATOM 0 HB2 PHE A 17 24.369 -2.721 10.790 1.00 0.00 H new ATOM 0 HB3 PHE A 17 25.057 -3.315 9.291 1.00 0.00 H new ATOM 0 HD1 PHE A 17 25.584 -0.357 11.574 1.00 0.00 H new ATOM 0 HD2 PHE A 17 27.382 -3.504 9.269 1.00 0.00 H new ATOM 0 HE1 PHE A 17 27.832 0.389 12.308 1.00 0.00 H new ATOM 0 HE2 PHE A 17 29.630 -2.759 10.005 1.00 0.00 H new ATOM 0 HZ PHE A 17 29.855 -0.814 11.526 1.00 0.00 H new ATOM 250 N ASN A 18 24.201 -2.516 7.066 1.00 0.00 N ATOM 251 CA ASN A 18 24.428 -2.671 5.603 1.00 0.00 C ATOM 252 C ASN A 18 23.482 -1.739 4.844 1.00 0.00 C ATOM 253 O ASN A 18 23.668 -1.459 3.676 1.00 0.00 O ATOM 254 CB ASN A 18 24.103 -4.135 5.301 1.00 0.00 C ATOM 255 CG ASN A 18 25.374 -4.859 4.855 1.00 0.00 C ATOM 256 OD1 ASN A 18 26.304 -5.008 5.622 1.00 0.00 O ATOM 257 ND2 ASN A 18 25.454 -5.320 3.637 1.00 0.00 N ATOM 0 H ASN A 18 23.762 -3.314 7.526 1.00 0.00 H new ATOM 0 HA ASN A 18 25.445 -2.419 5.304 1.00 0.00 H new ATOM 0 HB2 ASN A 18 23.689 -4.617 6.187 1.00 0.00 H new ATOM 0 HB3 ASN A 18 23.344 -4.197 4.521 1.00 0.00 H new ATOM 0 HD21 ASN A 18 26.297 -5.805 3.330 1.00 0.00 H new ATOM 0 HD22 ASN A 18 24.674 -5.195 2.992 1.00 0.00 H new ATOM 264 N LEU A 19 22.469 -1.252 5.509 1.00 0.00 N ATOM 265 CA LEU A 19 21.505 -0.331 4.844 1.00 0.00 C ATOM 266 C LEU A 19 22.181 1.008 4.551 1.00 0.00 C ATOM 267 O LEU A 19 22.211 1.468 3.427 1.00 0.00 O ATOM 268 CB LEU A 19 20.376 -0.139 5.856 1.00 0.00 C ATOM 269 CG LEU A 19 19.161 0.476 5.159 1.00 0.00 C ATOM 270 CD1 LEU A 19 19.469 1.930 4.794 1.00 0.00 C ATOM 271 CD2 LEU A 19 18.853 -0.309 3.883 1.00 0.00 C ATOM 0 H LEU A 19 22.268 -1.454 6.488 1.00 0.00 H new ATOM 0 HA LEU A 19 21.142 -0.728 3.896 1.00 0.00 H new ATOM 0 HB2 LEU A 19 20.106 -1.097 6.301 1.00 0.00 H new ATOM 0 HB3 LEU A 19 20.708 0.508 6.668 1.00 0.00 H new ATOM 0 HG LEU A 19 18.301 0.438 5.827 1.00 0.00 H new ATOM 0 HD11 LEU A 19 18.605 2.371 4.297 1.00 0.00 H new ATOM 0 HD12 LEU A 19 19.693 2.493 5.700 1.00 0.00 H new ATOM 0 HD13 LEU A 19 20.329 1.963 4.125 1.00 0.00 H new ATOM 0 HD21 LEU A 19 17.987 0.129 3.386 1.00 0.00 H new ATOM 0 HD22 LEU A 19 19.713 -0.269 3.215 1.00 0.00 H new ATOM 0 HD23 LEU A 19 18.639 -1.347 4.137 1.00 0.00 H new ATOM 283 N LYS A 20 22.728 1.637 5.556 1.00 0.00 N ATOM 284 CA LYS A 20 23.403 2.945 5.332 1.00 0.00 C ATOM 285 C LYS A 20 24.776 2.714 4.705 1.00 0.00 C ATOM 286 O LYS A 20 25.253 3.510 3.921 1.00 0.00 O ATOM 287 CB LYS A 20 23.540 3.568 6.721 1.00 0.00 C ATOM 288 CG LYS A 20 22.220 3.420 7.480 1.00 0.00 C ATOM 289 CD LYS A 20 21.937 4.701 8.268 1.00 0.00 C ATOM 290 CE LYS A 20 22.134 4.436 9.762 1.00 0.00 C ATOM 291 NZ LYS A 20 21.294 5.458 10.447 1.00 0.00 N ATOM 0 H LYS A 20 22.736 1.302 6.519 1.00 0.00 H new ATOM 0 HA LYS A 20 22.845 3.593 4.656 1.00 0.00 H new ATOM 0 HB2 LYS A 20 24.345 3.081 7.272 1.00 0.00 H new ATOM 0 HB3 LYS A 20 23.805 4.622 6.634 1.00 0.00 H new ATOM 0 HG2 LYS A 20 21.407 3.223 6.781 1.00 0.00 H new ATOM 0 HG3 LYS A 20 22.272 2.568 8.157 1.00 0.00 H new ATOM 0 HD2 LYS A 20 22.604 5.498 7.938 1.00 0.00 H new ATOM 0 HD3 LYS A 20 20.918 5.039 8.079 1.00 0.00 H new ATOM 0 HE2 LYS A 20 21.823 3.426 10.028 1.00 0.00 H new ATOM 0 HE3 LYS A 20 23.182 4.532 10.045 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 21.376 5.341 11.477 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 21.618 6.409 10.180 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 20.301 5.338 10.163 1.00 0.00 H new ATOM 305 N THR A 21 25.409 1.623 5.033 1.00 0.00 N ATOM 306 CA THR A 21 26.740 1.334 4.446 1.00 0.00 C ATOM 307 C THR A 21 26.615 1.280 2.920 1.00 0.00 C ATOM 308 O THR A 21 27.593 1.356 2.202 1.00 0.00 O ATOM 309 CB THR A 21 27.124 -0.030 5.032 1.00 0.00 C ATOM 310 OG1 THR A 21 27.821 0.165 6.254 1.00 0.00 O ATOM 311 CG2 THR A 21 28.016 -0.796 4.055 1.00 0.00 C ATOM 0 H THR A 21 25.059 0.920 5.684 1.00 0.00 H new ATOM 0 HA THR A 21 27.493 2.089 4.672 1.00 0.00 H new ATOM 0 HB THR A 21 26.217 -0.609 5.209 1.00 0.00 H new ATOM 0 HG1 THR A 21 27.208 0.028 7.006 1.00 0.00 H new ATOM 0 HG21 THR A 21 28.280 -1.762 4.485 1.00 0.00 H new ATOM 0 HG22 THR A 21 27.481 -0.950 3.118 1.00 0.00 H new ATOM 0 HG23 THR A 21 28.923 -0.223 3.865 1.00 0.00 H new ATOM 319 N HIS A 22 25.415 1.151 2.422 1.00 0.00 N ATOM 320 CA HIS A 22 25.225 1.095 0.947 1.00 0.00 C ATOM 321 C HIS A 22 24.603 2.393 0.432 1.00 0.00 C ATOM 322 O HIS A 22 25.240 3.168 -0.251 1.00 0.00 O ATOM 323 CB HIS A 22 24.271 -0.069 0.698 1.00 0.00 C ATOM 324 CG HIS A 22 23.888 -0.068 -0.752 1.00 0.00 C ATOM 325 ND1 HIS A 22 24.529 -0.869 -1.679 1.00 0.00 N ATOM 326 CD2 HIS A 22 22.965 0.662 -1.459 1.00 0.00 C ATOM 327 CE1 HIS A 22 23.996 -0.600 -2.884 1.00 0.00 C ATOM 328 NE2 HIS A 22 23.039 0.322 -2.804 1.00 0.00 N ATOM 0 H HIS A 22 24.560 1.082 2.973 1.00 0.00 H new ATOM 0 HA HIS A 22 26.176 0.965 0.431 1.00 0.00 H new ATOM 0 HB2 HIS A 22 24.747 -1.013 0.963 1.00 0.00 H new ATOM 0 HB3 HIS A 22 23.384 0.027 1.324 1.00 0.00 H new ATOM 0 HD1 HIS A 22 25.271 -1.541 -1.484 1.00 0.00 H new ATOM 0 HD2 HIS A 22 22.287 1.388 -1.035 1.00 0.00 H new ATOM 0 HE1 HIS A 22 24.306 -1.074 -3.804 1.00 0.00 H new ATOM 336 N VAL A 23 23.360 2.638 0.746 1.00 0.00 N ATOM 337 CA VAL A 23 22.709 3.889 0.255 1.00 0.00 C ATOM 338 C VAL A 23 23.655 5.087 0.411 1.00 0.00 C ATOM 339 O VAL A 23 23.525 6.081 -0.275 1.00 0.00 O ATOM 340 CB VAL A 23 21.467 4.065 1.127 1.00 0.00 C ATOM 341 CG1 VAL A 23 20.577 2.828 1.000 1.00 0.00 C ATOM 342 CG2 VAL A 23 21.890 4.244 2.586 1.00 0.00 C ATOM 0 H VAL A 23 22.770 2.032 1.317 1.00 0.00 H new ATOM 0 HA VAL A 23 22.456 3.827 -0.803 1.00 0.00 H new ATOM 0 HB VAL A 23 20.914 4.945 0.800 1.00 0.00 H new ATOM 0 HG11 VAL A 23 19.690 2.952 1.622 1.00 0.00 H new ATOM 0 HG12 VAL A 23 20.276 2.701 -0.040 1.00 0.00 H new ATOM 0 HG13 VAL A 23 21.129 1.947 1.328 1.00 0.00 H new ATOM 0 HG21 VAL A 23 21.004 4.370 3.209 1.00 0.00 H new ATOM 0 HG22 VAL A 23 22.443 3.364 2.915 1.00 0.00 H new ATOM 0 HG23 VAL A 23 22.524 5.126 2.675 1.00 0.00 H new ATOM 352 N LYS A 24 24.601 5.003 1.308 1.00 0.00 N ATOM 353 CA LYS A 24 25.550 6.138 1.507 1.00 0.00 C ATOM 354 C LYS A 24 25.966 6.742 0.163 1.00 0.00 C ATOM 355 O LYS A 24 26.121 7.937 0.042 1.00 0.00 O ATOM 356 CB LYS A 24 26.758 5.527 2.217 1.00 0.00 C ATOM 357 CG LYS A 24 27.173 6.427 3.382 1.00 0.00 C ATOM 358 CD LYS A 24 27.874 5.588 4.452 1.00 0.00 C ATOM 359 CE LYS A 24 29.058 6.373 5.023 1.00 0.00 C ATOM 360 NZ LYS A 24 29.666 5.467 6.036 1.00 0.00 N ATOM 0 H LYS A 24 24.758 4.197 1.912 1.00 0.00 H new ATOM 0 HA LYS A 24 25.100 6.946 2.084 1.00 0.00 H new ATOM 0 HB2 LYS A 24 26.512 4.530 2.583 1.00 0.00 H new ATOM 0 HB3 LYS A 24 27.586 5.415 1.517 1.00 0.00 H new ATOM 0 HG2 LYS A 24 27.839 7.214 3.028 1.00 0.00 H new ATOM 0 HG3 LYS A 24 26.297 6.918 3.806 1.00 0.00 H new ATOM 0 HD2 LYS A 24 27.173 5.336 5.248 1.00 0.00 H new ATOM 0 HD3 LYS A 24 28.221 4.648 4.023 1.00 0.00 H new ATOM 0 HE2 LYS A 24 29.774 6.630 4.243 1.00 0.00 H new ATOM 0 HE3 LYS A 24 28.730 7.309 5.476 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 30.486 5.935 6.473 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 28.963 5.245 6.769 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 29.975 4.588 5.574 1.00 0.00 H new ATOM 374 N ILE A 25 26.148 5.935 -0.848 1.00 0.00 N ATOM 375 CA ILE A 25 26.549 6.499 -2.173 1.00 0.00 C ATOM 376 C ILE A 25 25.399 7.323 -2.744 1.00 0.00 C ATOM 377 O ILE A 25 25.528 8.507 -2.984 1.00 0.00 O ATOM 378 CB ILE A 25 26.820 5.301 -3.074 1.00 0.00 C ATOM 379 CG1 ILE A 25 27.603 4.236 -2.307 1.00 0.00 C ATOM 380 CG2 ILE A 25 27.634 5.752 -4.288 1.00 0.00 C ATOM 381 CD1 ILE A 25 26.782 2.950 -2.263 1.00 0.00 C ATOM 0 H ILE A 25 26.038 4.921 -0.817 1.00 0.00 H new ATOM 0 HA ILE A 25 27.423 7.145 -2.091 1.00 0.00 H new ATOM 0 HB ILE A 25 25.870 4.880 -3.403 1.00 0.00 H new ATOM 0 HG12 ILE A 25 28.563 4.053 -2.790 1.00 0.00 H new ATOM 0 HG13 ILE A 25 27.816 4.581 -1.295 1.00 0.00 H new ATOM 0 HG21 ILE A 25 27.829 4.896 -4.934 1.00 0.00 H new ATOM 0 HG22 ILE A 25 27.074 6.505 -4.843 1.00 0.00 H new ATOM 0 HG23 ILE A 25 28.580 6.177 -3.954 1.00 0.00 H new ATOM 0 HD11 ILE A 25 27.334 2.185 -1.717 1.00 0.00 H new ATOM 0 HD12 ILE A 25 25.833 3.141 -1.761 1.00 0.00 H new ATOM 0 HD13 ILE A 25 26.592 2.605 -3.279 1.00 0.00 H new ATOM 393 N HIS A 26 24.266 6.710 -2.947 1.00 0.00 N ATOM 394 CA HIS A 26 23.104 7.470 -3.484 1.00 0.00 C ATOM 395 C HIS A 26 22.938 8.747 -2.668 1.00 0.00 C ATOM 396 O HIS A 26 22.402 9.734 -3.131 1.00 0.00 O ATOM 397 CB HIS A 26 21.894 6.551 -3.304 1.00 0.00 C ATOM 398 CG HIS A 26 22.231 5.171 -3.799 1.00 0.00 C ATOM 399 ND1 HIS A 26 23.312 4.927 -4.634 1.00 0.00 N ATOM 400 CD2 HIS A 26 21.644 3.950 -3.579 1.00 0.00 C ATOM 401 CE1 HIS A 26 23.341 3.605 -4.883 1.00 0.00 C ATOM 402 NE2 HIS A 26 22.347 2.967 -4.268 1.00 0.00 N ATOM 0 H HIS A 26 24.095 5.721 -2.765 1.00 0.00 H new ATOM 0 HA HIS A 26 23.227 7.752 -4.530 1.00 0.00 H new ATOM 0 HB2 HIS A 26 21.608 6.512 -2.253 1.00 0.00 H new ATOM 0 HB3 HIS A 26 21.039 6.947 -3.853 1.00 0.00 H new ATOM 0 HD1 HIS A 26 23.965 5.623 -4.993 1.00 0.00 H new ATOM 0 HD2 HIS A 26 20.771 3.779 -2.966 1.00 0.00 H new ATOM 0 HE1 HIS A 26 24.079 3.121 -5.505 1.00 0.00 H new ATOM 410 N THR A 27 23.412 8.731 -1.454 1.00 0.00 N ATOM 411 CA THR A 27 23.306 9.938 -0.597 1.00 0.00 C ATOM 412 C THR A 27 24.638 10.692 -0.608 1.00 0.00 C ATOM 413 O THR A 27 24.710 11.850 -0.249 1.00 0.00 O ATOM 414 CB THR A 27 22.996 9.407 0.804 1.00 0.00 C ATOM 415 OG1 THR A 27 24.070 8.588 1.246 1.00 0.00 O ATOM 416 CG2 THR A 27 21.707 8.584 0.765 1.00 0.00 C ATOM 0 H THR A 27 23.869 7.930 -1.019 1.00 0.00 H new ATOM 0 HA THR A 27 22.539 10.631 -0.941 1.00 0.00 H new ATOM 0 HB THR A 27 22.870 10.244 1.491 1.00 0.00 H new ATOM 0 HG1 THR A 27 24.876 8.798 0.729 1.00 0.00 H new ATOM 0 HG21 THR A 27 21.486 8.206 1.763 1.00 0.00 H new ATOM 0 HG22 THR A 27 20.884 9.213 0.425 1.00 0.00 H new ATOM 0 HG23 THR A 27 21.831 7.746 0.079 1.00 0.00 H new ATOM 424 N GLY A 28 25.695 10.040 -1.019 1.00 0.00 N ATOM 425 CA GLY A 28 27.021 10.719 -1.052 1.00 0.00 C ATOM 426 C GLY A 28 27.263 11.300 -2.446 1.00 0.00 C ATOM 427 O GLY A 28 27.635 10.541 -3.326 1.00 0.00 O ATOM 428 OXT GLY A 28 27.073 12.494 -2.610 1.00 0.00 O ATOM 0 H GLY A 28 25.696 9.069 -1.332 1.00 0.00 H new ATOM 0 HA2 GLY A 28 27.054 11.512 -0.305 1.00 0.00 H new ATOM 0 HA3 GLY A 28 27.810 10.011 -0.800 1.00 0.00 H new TER 432 GLY A 28 HETATM 433 ZN ZN A 29 22.013 1.006 -4.366 1.00 0.00 ZN