USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=6 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= -0.779 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+ -125:sc= -0.0414 (180deg=-0.472) USER MOD Single : A 21 THR OG1 : rot 99:sc= 0.0319 USER MOD Single : A 24 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0119) USER MOD Single : A 27 THR OG1 : rot 133:sc= -2.18! USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 2 27.397 -0.370 3.916 1.00 0.00 N ATOM 2 CA PHE A 2 26.540 -0.107 5.111 1.00 0.00 C ATOM 3 C PHE A 2 26.345 1.406 5.290 1.00 0.00 C ATOM 4 O PHE A 2 26.466 1.943 6.374 1.00 0.00 O ATOM 5 CB PHE A 2 27.304 -0.712 6.290 1.00 0.00 C ATOM 6 CG PHE A 2 27.843 -2.068 5.891 1.00 0.00 C ATOM 7 CD1 PHE A 2 26.996 -3.028 5.314 1.00 0.00 C ATOM 8 CD2 PHE A 2 29.195 -2.362 6.086 1.00 0.00 C ATOM 9 CE1 PHE A 2 27.505 -4.272 4.942 1.00 0.00 C ATOM 10 CE2 PHE A 2 29.698 -3.612 5.710 1.00 0.00 C ATOM 11 CZ PHE A 2 28.852 -4.565 5.139 1.00 0.00 C ATOM 0 HA PHE A 2 25.545 -0.542 5.019 1.00 0.00 H new ATOM 0 HB2 PHE A 2 28.122 -0.055 6.584 1.00 0.00 H new ATOM 0 HB3 PHE A 2 26.646 -0.809 7.154 1.00 0.00 H new ATOM 0 HD1 PHE A 2 25.951 -2.803 5.158 1.00 0.00 H new ATOM 0 HD2 PHE A 2 29.851 -1.625 6.526 1.00 0.00 H new ATOM 0 HE1 PHE A 2 26.853 -5.010 4.500 1.00 0.00 H new ATOM 0 HE2 PHE A 2 30.743 -3.840 5.862 1.00 0.00 H new ATOM 0 HZ PHE A 2 29.243 -5.530 4.850 1.00 0.00 H new ATOM 21 N GLN A 3 26.033 2.086 4.217 1.00 0.00 N ATOM 22 CA GLN A 3 25.810 3.562 4.275 1.00 0.00 C ATOM 23 C GLN A 3 25.433 4.075 2.877 1.00 0.00 C ATOM 24 O GLN A 3 26.162 3.869 1.927 1.00 0.00 O ATOM 25 CB GLN A 3 27.150 4.149 4.722 1.00 0.00 C ATOM 26 CG GLN A 3 27.056 5.676 4.749 1.00 0.00 C ATOM 27 CD GLN A 3 27.613 6.198 6.074 1.00 0.00 C ATOM 28 OE1 GLN A 3 26.924 6.875 6.811 1.00 0.00 O ATOM 29 NE2 GLN A 3 28.841 5.910 6.411 1.00 0.00 N ATOM 0 H GLN A 3 25.922 1.675 3.290 1.00 0.00 H new ATOM 0 HA GLN A 3 25.004 3.841 4.954 1.00 0.00 H new ATOM 0 HB2 GLN A 3 27.412 3.773 5.711 1.00 0.00 H new ATOM 0 HB3 GLN A 3 27.942 3.835 4.042 1.00 0.00 H new ATOM 0 HG2 GLN A 3 27.615 6.100 3.915 1.00 0.00 H new ATOM 0 HG3 GLN A 3 26.019 5.989 4.630 1.00 0.00 H new ATOM 0 HE21 GLN A 3 29.420 5.342 5.792 1.00 0.00 H new ATOM 0 HE22 GLN A 3 29.222 6.253 7.293 1.00 0.00 H new ATOM 38 N CYS A 4 24.315 4.737 2.726 1.00 0.00 N ATOM 39 CA CYS A 4 23.948 5.236 1.366 1.00 0.00 C ATOM 40 C CYS A 4 24.769 6.477 1.010 1.00 0.00 C ATOM 41 O CYS A 4 25.390 7.093 1.853 1.00 0.00 O ATOM 42 CB CYS A 4 22.464 5.603 1.425 1.00 0.00 C ATOM 43 SG CYS A 4 21.863 5.871 -0.266 1.00 0.00 S ATOM 0 H CYS A 4 23.651 4.951 3.470 1.00 0.00 H new ATOM 0 HA CYS A 4 24.147 4.478 0.609 1.00 0.00 H new ATOM 0 HB2 CYS A 4 21.897 4.806 1.906 1.00 0.00 H new ATOM 0 HB3 CYS A 4 22.321 6.502 2.024 1.00 0.00 H new ATOM 48 N THR A 5 24.761 6.848 -0.239 1.00 0.00 N ATOM 49 CA THR A 5 25.520 8.053 -0.677 1.00 0.00 C ATOM 50 C THR A 5 25.159 8.369 -2.125 1.00 0.00 C ATOM 51 O THR A 5 25.977 8.814 -2.906 1.00 0.00 O ATOM 52 CB THR A 5 26.999 7.678 -0.550 1.00 0.00 C ATOM 53 OG1 THR A 5 27.115 6.291 -0.261 1.00 0.00 O ATOM 54 CG2 THR A 5 27.638 8.491 0.576 1.00 0.00 C ATOM 0 H THR A 5 24.257 6.364 -0.982 1.00 0.00 H new ATOM 0 HA THR A 5 25.291 8.936 -0.080 1.00 0.00 H new ATOM 0 HB THR A 5 27.510 7.896 -1.488 1.00 0.00 H new ATOM 0 HG1 THR A 5 28.062 6.052 -0.181 1.00 0.00 H new ATOM 0 HG21 THR A 5 28.691 8.223 0.666 1.00 0.00 H new ATOM 0 HG22 THR A 5 27.552 9.554 0.351 1.00 0.00 H new ATOM 0 HG23 THR A 5 27.128 8.276 1.515 1.00 0.00 H new ATOM 62 N PHE A 6 23.932 8.125 -2.483 1.00 0.00 N ATOM 63 CA PHE A 6 23.483 8.385 -3.876 1.00 0.00 C ATOM 64 C PHE A 6 22.207 9.228 -3.888 1.00 0.00 C ATOM 65 O PHE A 6 21.411 9.182 -2.972 1.00 0.00 O ATOM 66 CB PHE A 6 23.190 7.001 -4.443 1.00 0.00 C ATOM 67 CG PHE A 6 22.556 7.140 -5.807 1.00 0.00 C ATOM 68 CD1 PHE A 6 21.166 7.279 -5.920 1.00 0.00 C ATOM 69 CD2 PHE A 6 23.354 7.129 -6.956 1.00 0.00 C ATOM 70 CE1 PHE A 6 20.577 7.407 -7.184 1.00 0.00 C ATOM 71 CE2 PHE A 6 22.765 7.257 -8.219 1.00 0.00 C ATOM 72 CZ PHE A 6 21.376 7.396 -8.333 1.00 0.00 C ATOM 0 H PHE A 6 23.213 7.752 -1.863 1.00 0.00 H new ATOM 0 HA PHE A 6 24.230 8.933 -4.450 1.00 0.00 H new ATOM 0 HB2 PHE A 6 24.112 6.423 -4.516 1.00 0.00 H new ATOM 0 HB3 PHE A 6 22.524 6.456 -3.774 1.00 0.00 H new ATOM 0 HD1 PHE A 6 20.550 7.287 -5.033 1.00 0.00 H new ATOM 0 HD2 PHE A 6 24.425 7.022 -6.868 1.00 0.00 H new ATOM 0 HE1 PHE A 6 19.506 7.514 -7.272 1.00 0.00 H new ATOM 0 HE2 PHE A 6 23.381 7.249 -9.106 1.00 0.00 H new ATOM 0 HZ PHE A 6 20.921 7.495 -9.308 1.00 0.00 H new HETATM 82 N NVA A 7 21.997 9.976 -4.934 1.00 0.00 N HETATM 83 CA NVA A 7 20.759 10.799 -5.025 1.00 0.00 C HETATM 84 CB NVA A 7 19.658 9.792 -5.356 1.00 0.00 C HETATM 85 CG NVA A 7 18.256 10.422 -5.196 1.00 0.00 C HETATM 86 CD NVA A 7 18.338 11.891 -4.743 1.00 0.00 C HETATM 87 C NVA A 7 20.433 11.456 -3.690 1.00 0.00 C HETATM 88 O NVA A 7 21.267 11.572 -2.813 1.00 0.00 O HETATM 0 HG3 NVA A 7 17.721 10.363 -6.144 1.00 0.00 H new HETATM 0 HG2 NVA A 7 17.681 9.849 -4.469 1.00 0.00 H new HETATM 0 HD2 NVA A 7 18.891 12.470 -5.483 1.00 0.00 H new HETATM 0 HB3 NVA A 7 19.784 9.434 -6.378 1.00 0.00 H new HETATM 0 HB2 NVA A 7 19.746 8.925 -4.702 1.00 0.00 H new HETATM 0 HA NVA A 7 20.864 11.596 -5.761 1.00 0.00 H new ATOM 96 N CYS A 8 19.203 11.860 -3.525 1.00 0.00 N ATOM 97 CA CYS A 8 18.789 12.481 -2.239 1.00 0.00 C ATOM 98 C CYS A 8 18.419 11.371 -1.255 1.00 0.00 C ATOM 99 O CYS A 8 18.262 11.598 -0.072 1.00 0.00 O ATOM 100 CB CYS A 8 17.568 13.337 -2.578 1.00 0.00 C ATOM 101 SG CYS A 8 16.892 12.819 -4.175 1.00 0.00 S ATOM 0 HA CYS A 8 19.575 13.083 -1.782 1.00 0.00 H new ATOM 0 HB2 CYS A 8 16.811 13.234 -1.800 1.00 0.00 H new ATOM 0 HB3 CYS A 8 17.847 14.390 -2.614 1.00 0.00 H new ATOM 105 N CYS A 9 18.294 10.163 -1.743 1.00 0.00 N ATOM 106 CA CYS A 9 17.952 9.027 -0.847 1.00 0.00 C ATOM 107 C CYS A 9 18.942 8.990 0.310 1.00 0.00 C ATOM 108 O CYS A 9 18.577 9.128 1.460 1.00 0.00 O ATOM 109 CB CYS A 9 18.107 7.777 -1.720 1.00 0.00 C ATOM 110 SG CYS A 9 18.111 6.304 -0.667 1.00 0.00 S ATOM 0 H CYS A 9 18.415 9.918 -2.726 1.00 0.00 H new ATOM 0 HA CYS A 9 16.950 9.104 -0.425 1.00 0.00 H new ATOM 0 HB2 CYS A 9 17.291 7.720 -2.441 1.00 0.00 H new ATOM 0 HB3 CYS A 9 19.034 7.832 -2.291 1.00 0.00 H new ATOM 115 N GLY A 10 20.198 8.817 -0.005 1.00 0.00 N ATOM 116 CA GLY A 10 21.253 8.777 1.054 1.00 0.00 C ATOM 117 C GLY A 10 20.710 8.118 2.329 1.00 0.00 C ATOM 118 O GLY A 10 20.807 8.667 3.408 1.00 0.00 O ATOM 0 H GLY A 10 20.543 8.701 -0.958 1.00 0.00 H new ATOM 0 HA2 GLY A 10 22.119 8.223 0.692 1.00 0.00 H new ATOM 0 HA3 GLY A 10 21.592 9.789 1.277 1.00 0.00 H new ATOM 122 N LYS A 11 20.145 6.946 2.216 1.00 0.00 N ATOM 123 CA LYS A 11 19.604 6.260 3.425 1.00 0.00 C ATOM 124 C LYS A 11 20.745 5.638 4.233 1.00 0.00 C ATOM 125 O LYS A 11 21.907 5.811 3.923 1.00 0.00 O ATOM 126 CB LYS A 11 18.678 5.171 2.882 1.00 0.00 C ATOM 127 CG LYS A 11 17.265 5.383 3.429 1.00 0.00 C ATOM 128 CD LYS A 11 16.257 5.325 2.279 1.00 0.00 C ATOM 129 CE LYS A 11 15.664 3.917 2.190 1.00 0.00 C ATOM 130 NZ LYS A 11 14.300 4.037 2.774 1.00 0.00 N ATOM 0 H LYS A 11 20.035 6.435 1.340 1.00 0.00 H new ATOM 0 HA LYS A 11 19.080 6.947 4.090 1.00 0.00 H new ATOM 0 HB2 LYS A 11 18.666 5.199 1.792 1.00 0.00 H new ATOM 0 HB3 LYS A 11 19.048 4.187 3.171 1.00 0.00 H new ATOM 0 HG2 LYS A 11 17.032 4.618 4.170 1.00 0.00 H new ATOM 0 HG3 LYS A 11 17.200 6.346 3.935 1.00 0.00 H new ATOM 0 HD2 LYS A 11 15.464 6.056 2.439 1.00 0.00 H new ATOM 0 HD3 LYS A 11 16.745 5.585 1.340 1.00 0.00 H new ATOM 0 HE2 LYS A 11 15.622 3.571 1.157 1.00 0.00 H new ATOM 0 HE3 LYS A 11 16.269 3.198 2.743 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 13.829 3.110 2.748 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 14.372 4.362 3.759 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 13.745 4.723 2.223 1.00 0.00 H new ATOM 144 N ARG A 12 20.423 4.918 5.270 1.00 0.00 N ATOM 145 CA ARG A 12 21.491 4.287 6.098 1.00 0.00 C ATOM 146 C ARG A 12 21.438 2.763 5.961 1.00 0.00 C ATOM 147 O ARG A 12 20.432 2.140 6.239 1.00 0.00 O ATOM 148 CB ARG A 12 21.177 4.707 7.535 1.00 0.00 C ATOM 149 CG ARG A 12 22.397 4.446 8.421 1.00 0.00 C ATOM 150 CD ARG A 12 21.948 4.288 9.875 1.00 0.00 C ATOM 151 NE ARG A 12 21.537 2.861 9.998 1.00 0.00 N ATOM 152 CZ ARG A 12 21.793 2.201 11.094 1.00 0.00 C ATOM 153 NH1 ARG A 12 23.002 2.197 11.587 1.00 0.00 N ATOM 154 NH2 ARG A 12 20.841 1.543 11.697 1.00 0.00 N ATOM 0 H ARG A 12 19.468 4.738 5.581 1.00 0.00 H new ATOM 0 HA ARG A 12 22.489 4.598 5.790 1.00 0.00 H new ATOM 0 HB2 ARG A 12 20.911 5.764 7.566 1.00 0.00 H new ATOM 0 HB3 ARG A 12 20.317 4.150 7.908 1.00 0.00 H new ATOM 0 HG2 ARG A 12 22.915 3.546 8.089 1.00 0.00 H new ATOM 0 HG3 ARG A 12 23.105 5.270 8.335 1.00 0.00 H new ATOM 0 HD2 ARG A 12 22.756 4.527 10.566 1.00 0.00 H new ATOM 0 HD3 ARG A 12 21.121 4.959 10.108 1.00 0.00 H new ATOM 0 HE ARG A 12 21.056 2.400 9.226 1.00 0.00 H new ATOM 0 HH11 ARG A 12 23.747 2.710 11.115 1.00 0.00 H new ATOM 0 HH12 ARG A 12 23.202 1.681 12.444 1.00 0.00 H new ATOM 0 HH21 ARG A 12 19.897 1.545 11.312 1.00 0.00 H new ATOM 0 HH22 ARG A 12 21.041 1.027 12.554 1.00 0.00 H new ATOM 168 N PHE A 13 22.515 2.156 5.540 1.00 0.00 N ATOM 169 CA PHE A 13 22.524 0.676 5.394 1.00 0.00 C ATOM 170 C PHE A 13 23.109 0.031 6.651 1.00 0.00 C ATOM 171 O PHE A 13 24.030 0.546 7.253 1.00 0.00 O ATOM 172 CB PHE A 13 23.411 0.391 4.185 1.00 0.00 C ATOM 173 CG PHE A 13 22.983 1.234 3.012 1.00 0.00 C ATOM 174 CD1 PHE A 13 21.706 1.801 2.982 1.00 0.00 C ATOM 175 CD2 PHE A 13 23.870 1.445 1.949 1.00 0.00 C ATOM 176 CE1 PHE A 13 21.317 2.578 1.891 1.00 0.00 C ATOM 177 CE2 PHE A 13 23.480 2.223 0.857 1.00 0.00 C ATOM 178 CZ PHE A 13 22.204 2.789 0.827 1.00 0.00 C ATOM 0 H PHE A 13 23.387 2.623 5.292 1.00 0.00 H new ATOM 0 HA PHE A 13 21.521 0.271 5.260 1.00 0.00 H new ATOM 0 HB2 PHE A 13 24.452 0.601 4.432 1.00 0.00 H new ATOM 0 HB3 PHE A 13 23.352 -0.665 3.923 1.00 0.00 H new ATOM 0 HD1 PHE A 13 21.022 1.638 3.802 1.00 0.00 H new ATOM 0 HD2 PHE A 13 24.856 1.006 1.974 1.00 0.00 H new ATOM 0 HE1 PHE A 13 20.331 3.018 1.866 1.00 0.00 H new ATOM 0 HE2 PHE A 13 24.164 2.387 0.037 1.00 0.00 H new ATOM 0 HZ PHE A 13 21.900 3.390 -0.017 1.00 0.00 H new ATOM 188 N SER A 14 22.580 -1.088 7.052 1.00 0.00 N ATOM 189 CA SER A 14 23.104 -1.764 8.274 1.00 0.00 C ATOM 190 C SER A 14 24.107 -2.858 7.891 1.00 0.00 C ATOM 191 O SER A 14 25.292 -2.615 7.777 1.00 0.00 O ATOM 192 CB SER A 14 21.875 -2.373 8.946 1.00 0.00 C ATOM 193 OG SER A 14 21.154 -1.350 9.620 1.00 0.00 O ATOM 0 H SER A 14 21.807 -1.566 6.588 1.00 0.00 H new ATOM 0 HA SER A 14 23.630 -1.073 8.933 1.00 0.00 H new ATOM 0 HB2 SER A 14 21.239 -2.852 8.202 1.00 0.00 H new ATOM 0 HB3 SER A 14 22.178 -3.146 9.652 1.00 0.00 H new ATOM 0 HG SER A 14 20.363 -1.737 10.051 1.00 0.00 H new ATOM 199 N LEU A 15 23.640 -4.061 7.696 1.00 0.00 N ATOM 200 CA LEU A 15 24.565 -5.172 7.325 1.00 0.00 C ATOM 201 C LEU A 15 24.445 -5.487 5.834 1.00 0.00 C ATOM 202 O LEU A 15 23.552 -5.020 5.156 1.00 0.00 O ATOM 203 CB LEU A 15 24.101 -6.363 8.166 1.00 0.00 C ATOM 204 CG LEU A 15 25.222 -7.399 8.255 1.00 0.00 C ATOM 205 CD1 LEU A 15 25.631 -7.584 9.717 1.00 0.00 C ATOM 206 CD2 LEU A 15 24.726 -8.734 7.694 1.00 0.00 C ATOM 0 H LEU A 15 22.658 -4.324 7.777 1.00 0.00 H new ATOM 0 HA LEU A 15 25.610 -4.922 7.510 1.00 0.00 H new ATOM 0 HB2 LEU A 15 23.822 -6.028 9.165 1.00 0.00 H new ATOM 0 HB3 LEU A 15 23.213 -6.811 7.720 1.00 0.00 H new ATOM 0 HG LEU A 15 26.080 -7.056 7.678 1.00 0.00 H new ATOM 0 HD11 LEU A 15 26.430 -8.323 9.781 1.00 0.00 H new ATOM 0 HD12 LEU A 15 25.982 -6.634 10.120 1.00 0.00 H new ATOM 0 HD13 LEU A 15 24.773 -7.928 10.294 1.00 0.00 H new ATOM 0 HD21 LEU A 15 25.524 -9.474 7.757 1.00 0.00 H new ATOM 0 HD22 LEU A 15 23.868 -9.076 8.273 1.00 0.00 H new ATOM 0 HD23 LEU A 15 24.432 -8.604 6.652 1.00 0.00 H new ATOM 218 N ASP A 16 25.346 -6.275 5.323 1.00 0.00 N ATOM 219 CA ASP A 16 25.306 -6.630 3.878 1.00 0.00 C ATOM 220 C ASP A 16 23.870 -6.915 3.438 1.00 0.00 C ATOM 221 O ASP A 16 23.411 -6.424 2.426 1.00 0.00 O ATOM 222 CB ASP A 16 26.167 -7.881 3.777 1.00 0.00 C ATOM 223 CG ASP A 16 25.887 -8.600 2.456 1.00 0.00 C ATOM 224 OD1 ASP A 16 24.920 -9.342 2.401 1.00 0.00 O ATOM 225 OD2 ASP A 16 26.645 -8.396 1.522 1.00 0.00 O ATOM 0 H ASP A 16 26.115 -6.692 5.848 1.00 0.00 H new ATOM 0 HA ASP A 16 25.668 -5.827 3.235 1.00 0.00 H new ATOM 0 HB2 ASP A 16 27.222 -7.613 3.839 1.00 0.00 H new ATOM 0 HB3 ASP A 16 25.957 -8.546 4.615 1.00 0.00 H new ATOM 230 N PHE A 17 23.154 -7.701 4.193 1.00 0.00 N ATOM 231 CA PHE A 17 21.746 -8.009 3.814 1.00 0.00 C ATOM 232 C PHE A 17 20.973 -6.708 3.591 1.00 0.00 C ATOM 233 O PHE A 17 20.581 -6.389 2.486 1.00 0.00 O ATOM 234 CB PHE A 17 21.172 -8.781 4.999 1.00 0.00 C ATOM 235 CG PHE A 17 20.119 -9.746 4.511 1.00 0.00 C ATOM 236 CD1 PHE A 17 20.482 -11.042 4.127 1.00 0.00 C ATOM 237 CD2 PHE A 17 18.779 -9.346 4.443 1.00 0.00 C ATOM 238 CE1 PHE A 17 19.506 -11.938 3.675 1.00 0.00 C ATOM 239 CE2 PHE A 17 17.803 -10.242 3.991 1.00 0.00 C ATOM 240 CZ PHE A 17 18.166 -11.538 3.607 1.00 0.00 C ATOM 0 H PHE A 17 23.481 -8.142 5.053 1.00 0.00 H new ATOM 0 HA PHE A 17 21.680 -8.584 2.891 1.00 0.00 H new ATOM 0 HB2 PHE A 17 21.966 -9.323 5.513 1.00 0.00 H new ATOM 0 HB3 PHE A 17 20.739 -8.089 5.722 1.00 0.00 H new ATOM 0 HD1 PHE A 17 21.516 -11.351 4.179 1.00 0.00 H new ATOM 0 HD2 PHE A 17 18.498 -8.346 4.739 1.00 0.00 H new ATOM 0 HE1 PHE A 17 19.787 -12.938 3.379 1.00 0.00 H new ATOM 0 HE2 PHE A 17 16.769 -9.933 3.939 1.00 0.00 H new ATOM 0 HZ PHE A 17 17.413 -12.229 3.258 1.00 0.00 H new ATOM 250 N ASN A 18 20.762 -5.948 4.630 1.00 0.00 N ATOM 251 CA ASN A 18 20.027 -4.661 4.470 1.00 0.00 C ATOM 252 C ASN A 18 20.878 -3.679 3.660 1.00 0.00 C ATOM 253 O ASN A 18 20.431 -2.615 3.283 1.00 0.00 O ATOM 254 CB ASN A 18 19.818 -4.140 5.893 1.00 0.00 C ATOM 255 CG ASN A 18 18.506 -4.694 6.452 1.00 0.00 C ATOM 256 OD1 ASN A 18 17.459 -4.106 6.268 1.00 0.00 O ATOM 257 ND2 ASN A 18 18.518 -5.808 7.131 1.00 0.00 N ATOM 0 H ASN A 18 21.065 -6.161 5.580 1.00 0.00 H new ATOM 0 HA ASN A 18 19.081 -4.784 3.943 1.00 0.00 H new ATOM 0 HB2 ASN A 18 20.652 -4.440 6.528 1.00 0.00 H new ATOM 0 HB3 ASN A 18 19.794 -3.050 5.893 1.00 0.00 H new ATOM 0 HD21 ASN A 18 17.648 -6.185 7.507 1.00 0.00 H new ATOM 0 HD22 ASN A 18 19.397 -6.302 7.285 1.00 0.00 H new ATOM 264 N LEU A 19 22.107 -4.034 3.396 1.00 0.00 N ATOM 265 CA LEU A 19 22.998 -3.131 2.616 1.00 0.00 C ATOM 266 C LEU A 19 22.751 -3.306 1.116 1.00 0.00 C ATOM 267 O LEU A 19 22.543 -2.349 0.397 1.00 0.00 O ATOM 268 CB LEU A 19 24.415 -3.576 2.986 1.00 0.00 C ATOM 269 CG LEU A 19 25.453 -2.761 2.207 1.00 0.00 C ATOM 270 CD1 LEU A 19 25.527 -3.273 0.766 1.00 0.00 C ATOM 271 CD2 LEU A 19 25.047 -1.285 2.195 1.00 0.00 C ATOM 0 H LEU A 19 22.532 -4.914 3.689 1.00 0.00 H new ATOM 0 HA LEU A 19 22.825 -2.078 2.839 1.00 0.00 H new ATOM 0 HB2 LEU A 19 24.574 -3.450 4.057 1.00 0.00 H new ATOM 0 HB3 LEU A 19 24.538 -4.637 2.768 1.00 0.00 H new ATOM 0 HG LEU A 19 26.426 -2.868 2.687 1.00 0.00 H new ATOM 0 HD11 LEU A 19 26.265 -2.694 0.211 1.00 0.00 H new ATOM 0 HD12 LEU A 19 25.817 -4.324 0.768 1.00 0.00 H new ATOM 0 HD13 LEU A 19 24.551 -3.167 0.292 1.00 0.00 H new ATOM 0 HD21 LEU A 19 25.787 -0.709 1.640 1.00 0.00 H new ATOM 0 HD22 LEU A 19 24.073 -1.179 1.718 1.00 0.00 H new ATOM 0 HD23 LEU A 19 24.991 -0.915 3.219 1.00 0.00 H new ATOM 283 N LYS A 20 22.773 -4.519 0.636 1.00 0.00 N ATOM 284 CA LYS A 20 22.540 -4.744 -0.820 1.00 0.00 C ATOM 285 C LYS A 20 21.041 -4.724 -1.120 1.00 0.00 C ATOM 286 O LYS A 20 20.619 -4.390 -2.210 1.00 0.00 O ATOM 287 CB LYS A 20 23.129 -6.124 -1.111 1.00 0.00 C ATOM 288 CG LYS A 20 24.542 -5.968 -1.677 1.00 0.00 C ATOM 289 CD LYS A 20 24.948 -7.253 -2.400 1.00 0.00 C ATOM 290 CE LYS A 20 24.164 -7.373 -3.709 1.00 0.00 C ATOM 291 NZ LYS A 20 24.820 -6.413 -4.639 1.00 0.00 N ATOM 0 H LYS A 20 22.941 -5.361 1.186 1.00 0.00 H new ATOM 0 HA LYS A 20 22.999 -3.971 -1.437 1.00 0.00 H new ATOM 0 HB2 LYS A 20 23.155 -6.719 -0.198 1.00 0.00 H new ATOM 0 HB3 LYS A 20 22.498 -6.658 -1.822 1.00 0.00 H new ATOM 0 HG2 LYS A 20 24.578 -5.124 -2.366 1.00 0.00 H new ATOM 0 HG3 LYS A 20 25.246 -5.753 -0.873 1.00 0.00 H new ATOM 0 HD2 LYS A 20 26.019 -7.245 -2.605 1.00 0.00 H new ATOM 0 HD3 LYS A 20 24.751 -8.117 -1.766 1.00 0.00 H new ATOM 0 HE2 LYS A 20 24.201 -8.390 -4.100 1.00 0.00 H new ATOM 0 HE3 LYS A 20 23.112 -7.126 -3.564 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 24.110 -5.752 -5.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 25.553 -5.880 -4.128 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 25.257 -6.935 -5.426 1.00 0.00 H new ATOM 305 N THR A 21 20.231 -5.071 -0.158 1.00 0.00 N ATOM 306 CA THR A 21 18.764 -5.063 -0.382 1.00 0.00 C ATOM 307 C THR A 21 18.298 -3.632 -0.670 1.00 0.00 C ATOM 308 O THR A 21 17.214 -3.409 -1.172 1.00 0.00 O ATOM 309 CB THR A 21 18.179 -5.593 0.933 1.00 0.00 C ATOM 310 OG1 THR A 21 18.096 -7.010 0.872 1.00 0.00 O ATOM 311 CG2 THR A 21 16.784 -5.014 1.164 1.00 0.00 C ATOM 0 H THR A 21 20.526 -5.360 0.775 1.00 0.00 H new ATOM 0 HA THR A 21 18.450 -5.668 -1.233 1.00 0.00 H new ATOM 0 HB THR A 21 18.827 -5.293 1.756 1.00 0.00 H new ATOM 0 HG1 THR A 21 18.860 -7.403 1.344 1.00 0.00 H new ATOM 0 HG21 THR A 21 16.381 -5.399 2.101 1.00 0.00 H new ATOM 0 HG22 THR A 21 16.845 -3.927 1.215 1.00 0.00 H new ATOM 0 HG23 THR A 21 16.129 -5.303 0.342 1.00 0.00 H new ATOM 319 N HIS A 22 19.112 -2.662 -0.353 1.00 0.00 N ATOM 320 CA HIS A 22 18.719 -1.247 -0.605 1.00 0.00 C ATOM 321 C HIS A 22 19.430 -0.703 -1.842 1.00 0.00 C ATOM 322 O HIS A 22 18.812 -0.425 -2.848 1.00 0.00 O ATOM 323 CB HIS A 22 19.169 -0.478 0.630 1.00 0.00 C ATOM 324 CG HIS A 22 19.057 0.995 0.363 1.00 0.00 C ATOM 325 ND1 HIS A 22 18.013 1.757 0.858 1.00 0.00 N ATOM 326 CD2 HIS A 22 19.856 1.864 -0.338 1.00 0.00 C ATOM 327 CE1 HIS A 22 18.209 3.026 0.454 1.00 0.00 C ATOM 328 NE2 HIS A 22 19.319 3.145 -0.271 1.00 0.00 N ATOM 0 H HIS A 22 20.032 -2.789 0.069 1.00 0.00 H new ATOM 0 HA HIS A 22 17.648 -1.155 -0.783 1.00 0.00 H new ATOM 0 HB2 HIS A 22 18.554 -0.752 1.487 1.00 0.00 H new ATOM 0 HB3 HIS A 22 20.198 -0.737 0.879 1.00 0.00 H new ATOM 0 HD1 HIS A 22 17.236 1.418 1.426 1.00 0.00 H new ATOM 0 HD2 HIS A 22 20.762 1.594 -0.861 1.00 0.00 H new ATOM 0 HE1 HIS A 22 17.547 3.846 0.689 1.00 0.00 H new ATOM 336 N VAL A 23 20.725 -0.541 -1.776 1.00 0.00 N ATOM 337 CA VAL A 23 21.461 0.000 -2.959 1.00 0.00 C ATOM 338 C VAL A 23 20.932 -0.634 -4.252 1.00 0.00 C ATOM 339 O VAL A 23 21.028 -0.061 -5.319 1.00 0.00 O ATOM 340 CB VAL A 23 22.923 -0.376 -2.729 1.00 0.00 C ATOM 341 CG1 VAL A 23 23.405 0.236 -1.412 1.00 0.00 C ATOM 342 CG2 VAL A 23 23.055 -1.898 -2.664 1.00 0.00 C ATOM 0 H VAL A 23 21.302 -0.757 -0.963 1.00 0.00 H new ATOM 0 HA VAL A 23 21.334 1.078 -3.064 1.00 0.00 H new ATOM 0 HB VAL A 23 23.530 0.005 -3.550 1.00 0.00 H new ATOM 0 HG11 VAL A 23 24.449 -0.032 -1.247 1.00 0.00 H new ATOM 0 HG12 VAL A 23 23.312 1.321 -1.459 1.00 0.00 H new ATOM 0 HG13 VAL A 23 22.798 -0.145 -0.590 1.00 0.00 H new ATOM 0 HG21 VAL A 23 24.099 -2.166 -2.500 1.00 0.00 H new ATOM 0 HG22 VAL A 23 22.449 -2.281 -1.843 1.00 0.00 H new ATOM 0 HG23 VAL A 23 22.712 -2.333 -3.603 1.00 0.00 H new ATOM 352 N LYS A 24 20.372 -1.812 -4.164 1.00 0.00 N ATOM 353 CA LYS A 24 19.835 -2.480 -5.384 1.00 0.00 C ATOM 354 C LYS A 24 19.084 -1.477 -6.267 1.00 0.00 C ATOM 355 O LYS A 24 18.995 -1.648 -7.463 1.00 0.00 O ATOM 356 CB LYS A 24 18.881 -3.554 -4.861 1.00 0.00 C ATOM 357 CG LYS A 24 18.139 -4.195 -6.036 1.00 0.00 C ATOM 358 CD LYS A 24 17.143 -5.229 -5.509 1.00 0.00 C ATOM 359 CE LYS A 24 16.775 -6.203 -6.631 1.00 0.00 C ATOM 360 NZ LYS A 24 15.793 -5.465 -7.474 1.00 0.00 N ATOM 0 H LYS A 24 20.264 -2.340 -3.298 1.00 0.00 H new ATOM 0 HA LYS A 24 20.629 -2.901 -6.000 1.00 0.00 H new ATOM 0 HB2 LYS A 24 19.437 -4.313 -4.311 1.00 0.00 H new ATOM 0 HB3 LYS A 24 18.168 -3.114 -4.164 1.00 0.00 H new ATOM 0 HG2 LYS A 24 17.616 -3.430 -6.610 1.00 0.00 H new ATOM 0 HG3 LYS A 24 18.849 -4.671 -6.712 1.00 0.00 H new ATOM 0 HD2 LYS A 24 17.577 -5.772 -4.669 1.00 0.00 H new ATOM 0 HD3 LYS A 24 16.248 -4.731 -5.138 1.00 0.00 H new ATOM 0 HE2 LYS A 24 17.654 -6.490 -7.208 1.00 0.00 H new ATOM 0 HE3 LYS A 24 16.342 -7.120 -6.232 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 15.416 -6.101 -8.206 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 15.013 -5.122 -6.878 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 16.264 -4.656 -7.927 1.00 0.00 H new ATOM 374 N ILE A 25 18.545 -0.430 -5.697 1.00 0.00 N ATOM 375 CA ILE A 25 17.816 0.571 -6.535 1.00 0.00 C ATOM 376 C ILE A 25 18.825 1.425 -7.294 1.00 0.00 C ATOM 377 O ILE A 25 18.847 1.448 -8.509 1.00 0.00 O ATOM 378 CB ILE A 25 17.034 1.443 -5.562 1.00 0.00 C ATOM 379 CG1 ILE A 25 16.329 0.567 -4.528 1.00 0.00 C ATOM 380 CG2 ILE A 25 15.995 2.255 -6.334 1.00 0.00 C ATOM 381 CD1 ILE A 25 16.739 1.023 -3.130 1.00 0.00 C ATOM 0 H ILE A 25 18.577 -0.225 -4.698 1.00 0.00 H new ATOM 0 HA ILE A 25 17.158 0.092 -7.260 1.00 0.00 H new ATOM 0 HB ILE A 25 17.722 2.116 -5.050 1.00 0.00 H new ATOM 0 HG12 ILE A 25 15.248 0.640 -4.646 1.00 0.00 H new ATOM 0 HG13 ILE A 25 16.596 -0.479 -4.676 1.00 0.00 H new ATOM 0 HG21 ILE A 25 15.433 2.880 -5.640 1.00 0.00 H new ATOM 0 HG22 ILE A 25 16.498 2.887 -7.066 1.00 0.00 H new ATOM 0 HG23 ILE A 25 15.312 1.578 -6.847 1.00 0.00 H new ATOM 0 HD11 ILE A 25 16.241 0.403 -2.384 1.00 0.00 H new ATOM 0 HD12 ILE A 25 17.819 0.927 -3.018 1.00 0.00 H new ATOM 0 HD13 ILE A 25 16.450 2.064 -2.988 1.00 0.00 H new ATOM 393 N HIS A 26 19.676 2.112 -6.586 1.00 0.00 N ATOM 394 CA HIS A 26 20.700 2.946 -7.273 1.00 0.00 C ATOM 395 C HIS A 26 21.404 2.084 -8.313 1.00 0.00 C ATOM 396 O HIS A 26 21.940 2.570 -9.289 1.00 0.00 O ATOM 397 CB HIS A 26 21.672 3.387 -6.176 1.00 0.00 C ATOM 398 CG HIS A 26 20.894 3.882 -4.987 1.00 0.00 C ATOM 399 ND1 HIS A 26 19.593 4.352 -5.099 1.00 0.00 N ATOM 400 CD2 HIS A 26 21.213 3.977 -3.656 1.00 0.00 C ATOM 401 CE1 HIS A 26 19.182 4.703 -3.867 1.00 0.00 C ATOM 402 NE2 HIS A 26 20.129 4.499 -2.956 1.00 0.00 N ATOM 0 H HIS A 26 19.707 2.133 -5.567 1.00 0.00 H new ATOM 0 HA HIS A 26 20.277 3.811 -7.784 1.00 0.00 H new ATOM 0 HB2 HIS A 26 22.311 2.553 -5.885 1.00 0.00 H new ATOM 0 HB3 HIS A 26 22.326 4.175 -6.550 1.00 0.00 H new ATOM 0 HD1 HIS A 26 19.048 4.419 -5.959 1.00 0.00 H new ATOM 0 HD2 HIS A 26 22.158 3.691 -3.219 1.00 0.00 H new ATOM 0 HE1 HIS A 26 18.203 5.102 -3.645 1.00 0.00 H new ATOM 410 N THR A 27 21.384 0.796 -8.112 1.00 0.00 N ATOM 411 CA THR A 27 22.025 -0.123 -9.085 1.00 0.00 C ATOM 412 C THR A 27 20.949 -0.749 -9.974 1.00 0.00 C ATOM 413 O THR A 27 21.231 -1.266 -11.037 1.00 0.00 O ATOM 414 CB THR A 27 22.712 -1.191 -8.234 1.00 0.00 C ATOM 415 OG1 THR A 27 21.736 -1.885 -7.469 1.00 0.00 O ATOM 416 CG2 THR A 27 23.722 -0.529 -7.295 1.00 0.00 C ATOM 0 H THR A 27 20.948 0.341 -7.310 1.00 0.00 H new ATOM 0 HA THR A 27 22.735 0.383 -9.739 1.00 0.00 H new ATOM 0 HB THR A 27 23.232 -1.894 -8.885 1.00 0.00 H new ATOM 0 HG1 THR A 27 21.888 -2.850 -7.543 1.00 0.00 H new ATOM 0 HG21 THR A 27 24.210 -1.292 -6.689 1.00 0.00 H new ATOM 0 HG22 THR A 27 24.471 0.002 -7.882 1.00 0.00 H new ATOM 0 HG23 THR A 27 23.205 0.176 -6.643 1.00 0.00 H new ATOM 424 N GLY A 28 19.714 -0.706 -9.544 1.00 0.00 N ATOM 425 CA GLY A 28 18.621 -1.300 -10.363 1.00 0.00 C ATOM 426 C GLY A 28 17.267 -0.838 -9.822 1.00 0.00 C ATOM 427 O GLY A 28 16.804 -1.426 -8.858 1.00 0.00 O ATOM 428 OXT GLY A 28 16.715 0.096 -10.380 1.00 0.00 O ATOM 0 H GLY A 28 19.418 -0.286 -8.663 1.00 0.00 H new ATOM 0 HA2 GLY A 28 18.729 -1.000 -11.405 1.00 0.00 H new ATOM 0 HA3 GLY A 28 18.683 -2.388 -10.336 1.00 0.00 H new TER 432 GLY A 28 HETATM 433 ZN ZN A 29 19.905 4.899 -1.019 1.00 0.00 ZN