USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=5 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= -0.038 X(o=-0.038,f=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 142:sc= -0.0637 (180deg=-0.758) 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 101:sc= 0.35 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 2 24.747 -5.084 4.566 1.00 0.00 N ATOM 2 CA PHE A 2 23.495 -5.820 4.230 1.00 0.00 C ATOM 3 C PHE A 2 23.475 -6.192 2.737 1.00 0.00 C ATOM 4 O PHE A 2 24.246 -7.016 2.286 1.00 0.00 O ATOM 5 CB PHE A 2 22.360 -4.847 4.557 1.00 0.00 C ATOM 6 CG PHE A 2 22.245 -4.655 6.048 1.00 0.00 C ATOM 7 CD1 PHE A 2 21.773 -5.692 6.860 1.00 0.00 C ATOM 8 CD2 PHE A 2 22.592 -3.426 6.617 1.00 0.00 C ATOM 9 CE1 PHE A 2 21.653 -5.499 8.241 1.00 0.00 C ATOM 10 CE2 PHE A 2 22.468 -3.233 7.995 1.00 0.00 C ATOM 11 CZ PHE A 2 22.000 -4.268 8.807 1.00 0.00 C ATOM 0 HA PHE A 2 23.406 -6.752 4.788 1.00 0.00 H new ATOM 0 HB2 PHE A 2 22.544 -3.888 4.074 1.00 0.00 H new ATOM 0 HB3 PHE A 2 21.420 -5.229 4.160 1.00 0.00 H new ATOM 0 HD1 PHE A 2 21.501 -6.641 6.421 1.00 0.00 H new ATOM 0 HD2 PHE A 2 22.956 -2.625 5.991 1.00 0.00 H new ATOM 0 HE1 PHE A 2 21.293 -6.300 8.869 1.00 0.00 H new ATOM 0 HE2 PHE A 2 22.734 -2.282 8.433 1.00 0.00 H new ATOM 0 HZ PHE A 2 21.906 -4.118 9.872 1.00 0.00 H new ATOM 21 N GLN A 3 22.601 -5.591 1.968 1.00 0.00 N ATOM 22 CA GLN A 3 22.533 -5.908 0.512 1.00 0.00 C ATOM 23 C GLN A 3 21.458 -5.043 -0.155 1.00 0.00 C ATOM 24 O GLN A 3 20.492 -4.657 0.472 1.00 0.00 O ATOM 25 CB GLN A 3 22.154 -7.387 0.443 1.00 0.00 C ATOM 26 CG GLN A 3 21.943 -7.792 -1.018 1.00 0.00 C ATOM 27 CD GLN A 3 21.484 -9.250 -1.083 1.00 0.00 C ATOM 28 OE1 GLN A 3 22.098 -10.063 -1.745 1.00 0.00 O ATOM 29 NE2 GLN A 3 20.423 -9.617 -0.418 1.00 0.00 N ATOM 0 H GLN A 3 21.931 -4.893 2.289 1.00 0.00 H new ATOM 0 HA GLN A 3 23.473 -5.710 -0.003 1.00 0.00 H new ATOM 0 HB2 GLN A 3 22.939 -7.996 0.891 1.00 0.00 H new ATOM 0 HB3 GLN A 3 21.245 -7.568 1.017 1.00 0.00 H new ATOM 0 HG2 GLN A 3 21.199 -7.145 -1.482 1.00 0.00 H new ATOM 0 HG3 GLN A 3 22.869 -7.666 -1.579 1.00 0.00 H new ATOM 0 HE21 GLN A 3 19.908 -8.934 0.138 1.00 0.00 H new ATOM 0 HE22 GLN A 3 20.109 -10.587 -0.454 1.00 0.00 H new ATOM 38 N CYS A 4 21.602 -4.744 -1.416 1.00 0.00 N ATOM 39 CA CYS A 4 20.564 -3.916 -2.096 1.00 0.00 C ATOM 40 C CYS A 4 19.557 -4.813 -2.816 1.00 0.00 C ATOM 41 O CYS A 4 19.833 -5.956 -3.122 1.00 0.00 O ATOM 42 CB CYS A 4 21.317 -3.059 -3.111 1.00 0.00 C ATOM 43 SG CYS A 4 20.137 -1.982 -3.964 1.00 0.00 S ATOM 0 H CYS A 4 22.385 -5.033 -2.002 1.00 0.00 H new ATOM 0 HA CYS A 4 20.008 -3.307 -1.383 1.00 0.00 H new ATOM 0 HB2 CYS A 4 22.077 -2.461 -2.608 1.00 0.00 H new ATOM 0 HB3 CYS A 4 21.835 -3.694 -3.830 1.00 0.00 H new ATOM 48 N THR A 5 18.395 -4.296 -3.099 1.00 0.00 N ATOM 49 CA THR A 5 17.366 -5.103 -3.813 1.00 0.00 C ATOM 50 C THR A 5 16.380 -4.167 -4.506 1.00 0.00 C ATOM 51 O THR A 5 15.193 -4.420 -4.565 1.00 0.00 O ATOM 52 CB THR A 5 16.667 -5.921 -2.725 1.00 0.00 C ATOM 53 OG1 THR A 5 16.142 -5.043 -1.739 1.00 0.00 O ATOM 54 CG2 THR A 5 17.670 -6.877 -2.078 1.00 0.00 C ATOM 0 H THR A 5 18.112 -3.344 -2.866 1.00 0.00 H new ATOM 0 HA THR A 5 17.795 -5.749 -4.579 1.00 0.00 H new ATOM 0 HB THR A 5 15.855 -6.497 -3.169 1.00 0.00 H new ATOM 0 HG1 THR A 5 15.692 -5.565 -1.042 1.00 0.00 H new ATOM 0 HG21 THR A 5 17.170 -7.459 -1.303 1.00 0.00 H new ATOM 0 HG22 THR A 5 18.072 -7.550 -2.835 1.00 0.00 H new ATOM 0 HG23 THR A 5 18.484 -6.304 -1.634 1.00 0.00 H new ATOM 62 N PHE A 6 16.873 -3.078 -5.021 1.00 0.00 N ATOM 63 CA PHE A 6 15.986 -2.099 -5.703 1.00 0.00 C ATOM 64 C PHE A 6 16.522 -1.750 -7.091 1.00 0.00 C ATOM 65 O PHE A 6 17.715 -1.693 -7.312 1.00 0.00 O ATOM 66 CB PHE A 6 16.028 -0.865 -4.811 1.00 0.00 C ATOM 67 CG PHE A 6 15.293 0.269 -5.487 1.00 0.00 C ATOM 68 CD1 PHE A 6 15.958 1.076 -6.421 1.00 0.00 C ATOM 69 CD2 PHE A 6 13.950 0.513 -5.182 1.00 0.00 C ATOM 70 CE1 PHE A 6 15.276 2.126 -7.047 1.00 0.00 C ATOM 71 CE2 PHE A 6 13.269 1.564 -5.808 1.00 0.00 C ATOM 72 CZ PHE A 6 13.932 2.371 -6.740 1.00 0.00 C ATOM 0 H PHE A 6 17.860 -2.822 -4.998 1.00 0.00 H new ATOM 0 HA PHE A 6 14.979 -2.492 -5.844 1.00 0.00 H new ATOM 0 HB2 PHE A 6 15.571 -1.085 -3.846 1.00 0.00 H new ATOM 0 HB3 PHE A 6 17.062 -0.578 -4.617 1.00 0.00 H new ATOM 0 HD1 PHE A 6 16.995 0.888 -6.657 1.00 0.00 H new ATOM 0 HD2 PHE A 6 13.438 -0.110 -4.463 1.00 0.00 H new ATOM 0 HE1 PHE A 6 15.787 2.748 -7.767 1.00 0.00 H new ATOM 0 HE2 PHE A 6 12.232 1.752 -5.572 1.00 0.00 H new ATOM 0 HZ PHE A 6 13.407 3.182 -7.222 1.00 0.00 H new HETATM 82 N NVA A 7 15.647 -1.488 -8.019 1.00 0.00 N HETATM 83 CA NVA A 7 16.102 -1.108 -9.385 1.00 0.00 C HETATM 84 CB NVA A 7 16.696 0.287 -9.211 1.00 0.00 C HETATM 85 CG NVA A 7 17.441 0.739 -10.488 1.00 0.00 C HETATM 86 CD NVA A 7 17.460 -0.368 -11.559 1.00 0.00 C HETATM 87 C NVA A 7 17.197 -2.041 -9.883 1.00 0.00 C HETATM 88 O NVA A 7 17.376 -3.138 -9.393 1.00 0.00 O HETATM 0 HG3 NVA A 7 16.961 1.629 -10.894 1.00 0.00 H new HETATM 0 HG2 NVA A 7 18.464 1.017 -10.233 1.00 0.00 H new HETATM 0 HD2 NVA A 7 16.437 -0.627 -11.833 1.00 0.00 H new HETATM 0 HB3 NVA A 7 15.902 0.997 -8.979 1.00 0.00 H new HETATM 0 HB2 NVA A 7 17.383 0.290 -8.365 1.00 0.00 H new HETATM 0 HA NVA A 7 15.283 -1.155 -10.103 1.00 0.00 H new ATOM 96 N CYS A 8 17.955 -1.583 -10.842 1.00 0.00 N ATOM 97 CA CYS A 8 19.074 -2.410 -11.367 1.00 0.00 C ATOM 98 C CYS A 8 20.315 -2.153 -10.511 1.00 0.00 C ATOM 99 O CYS A 8 21.300 -2.859 -10.592 1.00 0.00 O ATOM 100 CB CYS A 8 19.296 -1.930 -12.802 1.00 0.00 C ATOM 101 SG CYS A 8 18.012 -0.734 -13.243 1.00 0.00 S ATOM 0 HA CYS A 8 18.864 -3.479 -11.341 1.00 0.00 H new ATOM 0 HB2 CYS A 8 20.281 -1.473 -12.896 1.00 0.00 H new ATOM 0 HB3 CYS A 8 19.271 -2.777 -13.488 1.00 0.00 H new ATOM 105 N CYS A 9 20.261 -1.146 -9.677 1.00 0.00 N ATOM 106 CA CYS A 9 21.419 -0.839 -8.797 1.00 0.00 C ATOM 107 C CYS A 9 21.823 -2.102 -8.045 1.00 0.00 C ATOM 108 O CYS A 9 22.934 -2.579 -8.161 1.00 0.00 O ATOM 109 CB CYS A 9 20.896 0.225 -7.822 1.00 0.00 C ATOM 110 SG CYS A 9 21.988 0.328 -6.378 1.00 0.00 S ATOM 0 H CYS A 9 19.460 -0.523 -9.570 1.00 0.00 H new ATOM 0 HA CYS A 9 22.293 -0.489 -9.346 1.00 0.00 H new ATOM 0 HB2 CYS A 9 20.845 1.193 -8.320 1.00 0.00 H new ATOM 0 HB3 CYS A 9 19.883 -0.025 -7.506 1.00 0.00 H new ATOM 115 N GLY A 10 20.913 -2.642 -7.283 1.00 0.00 N ATOM 116 CA GLY A 10 21.216 -3.884 -6.511 1.00 0.00 C ATOM 117 C GLY A 10 22.653 -3.835 -5.979 1.00 0.00 C ATOM 118 O GLY A 10 23.414 -4.769 -6.135 1.00 0.00 O ATOM 0 H GLY A 10 19.969 -2.277 -7.160 1.00 0.00 H new ATOM 0 HA2 GLY A 10 20.516 -3.986 -5.682 1.00 0.00 H new ATOM 0 HA3 GLY A 10 21.085 -4.759 -7.148 1.00 0.00 H new ATOM 122 N LYS A 11 23.030 -2.754 -5.350 1.00 0.00 N ATOM 123 CA LYS A 11 24.417 -2.649 -4.807 1.00 0.00 C ATOM 124 C LYS A 11 24.575 -3.537 -3.569 1.00 0.00 C ATOM 125 O LYS A 11 23.685 -4.276 -3.202 1.00 0.00 O ATOM 126 CB LYS A 11 24.584 -1.177 -4.433 1.00 0.00 C ATOM 127 CG LYS A 11 25.965 -0.690 -4.876 1.00 0.00 C ATOM 128 CD LYS A 11 25.852 0.732 -5.431 1.00 0.00 C ATOM 129 CE LYS A 11 27.205 1.169 -5.995 1.00 0.00 C ATOM 130 NZ LYS A 11 27.374 0.377 -7.245 1.00 0.00 N ATOM 0 H LYS A 11 22.438 -1.939 -5.188 1.00 0.00 H new ATOM 0 HA LYS A 11 25.166 -2.977 -5.528 1.00 0.00 H new ATOM 0 HB2 LYS A 11 23.806 -0.580 -4.909 1.00 0.00 H new ATOM 0 HB3 LYS A 11 24.470 -1.049 -3.357 1.00 0.00 H new ATOM 0 HG2 LYS A 11 26.656 -0.709 -4.034 1.00 0.00 H new ATOM 0 HG3 LYS A 11 26.371 -1.357 -5.636 1.00 0.00 H new ATOM 0 HD2 LYS A 11 25.092 0.770 -6.211 1.00 0.00 H new ATOM 0 HD3 LYS A 11 25.536 1.417 -4.644 1.00 0.00 H new ATOM 0 HE2 LYS A 11 27.220 2.239 -6.201 1.00 0.00 H new ATOM 0 HE3 LYS A 11 28.011 0.969 -5.289 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 27.825 0.968 -7.972 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 27.972 -0.452 -7.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 26.443 0.061 -7.584 1.00 0.00 H new ATOM 144 N ARG A 12 25.705 -3.469 -2.925 1.00 0.00 N ATOM 145 CA ARG A 12 25.922 -4.307 -1.710 1.00 0.00 C ATOM 146 C ARG A 12 26.041 -3.418 -0.469 1.00 0.00 C ATOM 147 O ARG A 12 26.684 -2.388 -0.492 1.00 0.00 O ATOM 148 CB ARG A 12 27.236 -5.045 -1.969 1.00 0.00 C ATOM 149 CG ARG A 12 27.158 -6.452 -1.372 1.00 0.00 C ATOM 150 CD ARG A 12 28.535 -7.116 -1.447 1.00 0.00 C ATOM 151 NE ARG A 12 28.285 -8.553 -1.148 1.00 0.00 N ATOM 152 CZ ARG A 12 28.967 -9.153 -0.211 1.00 0.00 C ATOM 153 NH1 ARG A 12 30.155 -9.628 -0.471 1.00 0.00 N ATOM 154 NH2 ARG A 12 28.463 -9.276 0.986 1.00 0.00 N ATOM 0 H ARG A 12 26.489 -2.870 -3.186 1.00 0.00 H new ATOM 0 HA ARG A 12 25.096 -4.995 -1.529 1.00 0.00 H new ATOM 0 HB2 ARG A 12 27.427 -5.103 -3.040 1.00 0.00 H new ATOM 0 HB3 ARG A 12 28.067 -4.496 -1.526 1.00 0.00 H new ATOM 0 HG2 ARG A 12 26.823 -6.401 -0.336 1.00 0.00 H new ATOM 0 HG3 ARG A 12 26.425 -7.049 -1.915 1.00 0.00 H new ATOM 0 HD2 ARG A 12 28.981 -6.990 -2.433 1.00 0.00 H new ATOM 0 HD3 ARG A 12 29.225 -6.677 -0.726 1.00 0.00 H new ATOM 0 HE ARG A 12 27.581 -9.069 -1.676 1.00 0.00 H new ATOM 0 HH11 ARG A 12 30.550 -9.530 -1.406 1.00 0.00 H new ATOM 0 HH12 ARG A 12 30.688 -10.097 0.261 1.00 0.00 H new ATOM 0 HH21 ARG A 12 27.536 -8.903 1.190 1.00 0.00 H new ATOM 0 HH22 ARG A 12 28.996 -9.745 1.718 1.00 0.00 H new ATOM 168 N PHE A 13 25.427 -3.807 0.616 1.00 0.00 N ATOM 169 CA PHE A 13 25.510 -2.982 1.853 1.00 0.00 C ATOM 170 C PHE A 13 26.428 -3.654 2.874 1.00 0.00 C ATOM 171 O PHE A 13 26.556 -4.862 2.911 1.00 0.00 O ATOM 172 CB PHE A 13 24.080 -2.906 2.386 1.00 0.00 C ATOM 173 CG PHE A 13 23.159 -2.368 1.315 1.00 0.00 C ATOM 174 CD1 PHE A 13 23.681 -1.637 0.241 1.00 0.00 C ATOM 175 CD2 PHE A 13 21.781 -2.596 1.402 1.00 0.00 C ATOM 176 CE1 PHE A 13 22.825 -1.137 -0.745 1.00 0.00 C ATOM 177 CE2 PHE A 13 20.925 -2.092 0.417 1.00 0.00 C ATOM 178 CZ PHE A 13 21.447 -1.363 -0.657 1.00 0.00 C ATOM 0 H PHE A 13 24.873 -4.659 0.698 1.00 0.00 H new ATOM 0 HA PHE A 13 25.920 -1.991 1.658 1.00 0.00 H new ATOM 0 HB2 PHE A 13 23.747 -3.895 2.701 1.00 0.00 H new ATOM 0 HB3 PHE A 13 24.044 -2.263 3.265 1.00 0.00 H new ATOM 0 HD1 PHE A 13 24.744 -1.459 0.174 1.00 0.00 H new ATOM 0 HD2 PHE A 13 21.378 -3.161 2.230 1.00 0.00 H new ATOM 0 HE1 PHE A 13 23.228 -0.576 -1.575 1.00 0.00 H new ATOM 0 HE2 PHE A 13 19.861 -2.266 0.486 1.00 0.00 H new ATOM 0 HZ PHE A 13 20.786 -0.975 -1.418 1.00 0.00 H new ATOM 188 N SER A 14 27.068 -2.880 3.703 1.00 0.00 N ATOM 189 CA SER A 14 27.981 -3.469 4.724 1.00 0.00 C ATOM 190 C SER A 14 27.341 -3.397 6.113 1.00 0.00 C ATOM 191 O SER A 14 27.219 -4.390 6.803 1.00 0.00 O ATOM 192 CB SER A 14 29.243 -2.610 4.670 1.00 0.00 C ATOM 193 OG SER A 14 30.146 -3.162 3.720 1.00 0.00 O ATOM 0 H SER A 14 26.999 -1.862 3.719 1.00 0.00 H new ATOM 0 HA SER A 14 28.195 -4.520 4.528 1.00 0.00 H new ATOM 0 HB2 SER A 14 28.989 -1.586 4.395 1.00 0.00 H new ATOM 0 HB3 SER A 14 29.711 -2.569 5.653 1.00 0.00 H new ATOM 0 HG SER A 14 30.956 -2.612 3.681 1.00 0.00 H new ATOM 199 N LEU A 15 26.934 -2.229 6.531 1.00 0.00 N ATOM 200 CA LEU A 15 26.305 -2.098 7.877 1.00 0.00 C ATOM 201 C LEU A 15 25.131 -1.117 7.822 1.00 0.00 C ATOM 202 O LEU A 15 24.884 -0.487 6.814 1.00 0.00 O ATOM 203 CB LEU A 15 27.415 -1.558 8.780 1.00 0.00 C ATOM 204 CG LEU A 15 27.252 -2.125 10.190 1.00 0.00 C ATOM 205 CD1 LEU A 15 27.791 -3.556 10.231 1.00 0.00 C ATOM 206 CD2 LEU A 15 28.035 -1.259 11.180 1.00 0.00 C ATOM 0 H LEU A 15 27.010 -1.361 6.000 1.00 0.00 H new ATOM 0 HA LEU A 15 25.907 -3.045 8.241 1.00 0.00 H new ATOM 0 HB2 LEU A 15 28.390 -1.832 8.378 1.00 0.00 H new ATOM 0 HB3 LEU A 15 27.377 -0.469 8.809 1.00 0.00 H new ATOM 0 HG LEU A 15 26.196 -2.126 10.461 1.00 0.00 H new ATOM 0 HD11 LEU A 15 27.675 -3.960 11.237 1.00 0.00 H new ATOM 0 HD12 LEU A 15 27.236 -4.174 9.525 1.00 0.00 H new ATOM 0 HD13 LEU A 15 28.847 -3.555 9.960 1.00 0.00 H new ATOM 0 HD21 LEU A 15 27.920 -1.662 12.186 1.00 0.00 H new ATOM 0 HD22 LEU A 15 29.090 -1.259 10.908 1.00 0.00 H new ATOM 0 HD23 LEU A 15 27.653 -0.238 11.152 1.00 0.00 H new ATOM 218 N ASP A 16 24.404 -0.990 8.898 1.00 0.00 N ATOM 219 CA ASP A 16 23.241 -0.057 8.910 1.00 0.00 C ATOM 220 C ASP A 16 23.659 1.322 8.396 1.00 0.00 C ATOM 221 O ASP A 16 23.059 1.863 7.489 1.00 0.00 O ATOM 222 CB ASP A 16 22.805 0.008 10.374 1.00 0.00 C ATOM 223 CG ASP A 16 21.934 1.246 10.600 1.00 0.00 C ATOM 224 OD1 ASP A 16 21.189 1.594 9.699 1.00 0.00 O ATOM 225 OD2 ASP A 16 22.026 1.823 11.671 1.00 0.00 O ATOM 0 H ASP A 16 24.565 -1.493 9.771 1.00 0.00 H new ATOM 0 HA ASP A 16 22.431 -0.393 8.263 1.00 0.00 H new ATOM 0 HB2 ASP A 16 22.250 -0.892 10.638 1.00 0.00 H new ATOM 0 HB3 ASP A 16 23.680 0.044 11.023 1.00 0.00 H new ATOM 230 N PHE A 17 24.684 1.899 8.958 1.00 0.00 N ATOM 231 CA PHE A 17 25.120 3.238 8.474 1.00 0.00 C ATOM 232 C PHE A 17 25.255 3.206 6.952 1.00 0.00 C ATOM 233 O PHE A 17 24.663 4.001 6.249 1.00 0.00 O ATOM 234 CB PHE A 17 26.472 3.487 9.136 1.00 0.00 C ATOM 235 CG PHE A 17 26.662 4.969 9.352 1.00 0.00 C ATOM 236 CD1 PHE A 17 26.738 5.833 8.253 1.00 0.00 C ATOM 237 CD2 PHE A 17 26.762 5.480 10.652 1.00 0.00 C ATOM 238 CE1 PHE A 17 26.914 7.207 8.453 1.00 0.00 C ATOM 239 CE2 PHE A 17 26.937 6.854 10.852 1.00 0.00 C ATOM 240 CZ PHE A 17 27.014 7.718 9.753 1.00 0.00 C ATOM 0 H PHE A 17 25.233 1.507 9.723 1.00 0.00 H new ATOM 0 HA PHE A 17 24.410 4.027 8.721 1.00 0.00 H new ATOM 0 HB2 PHE A 17 26.525 2.960 10.089 1.00 0.00 H new ATOM 0 HB3 PHE A 17 27.273 3.094 8.510 1.00 0.00 H new ATOM 0 HD1 PHE A 17 26.661 5.439 7.250 1.00 0.00 H new ATOM 0 HD2 PHE A 17 26.704 4.814 11.500 1.00 0.00 H new ATOM 0 HE1 PHE A 17 26.973 7.873 7.605 1.00 0.00 H new ATOM 0 HE2 PHE A 17 27.013 7.248 11.855 1.00 0.00 H new ATOM 0 HZ PHE A 17 27.150 8.778 9.908 1.00 0.00 H new ATOM 250 N ASN A 18 26.015 2.280 6.436 1.00 0.00 N ATOM 251 CA ASN A 18 26.166 2.185 4.958 1.00 0.00 C ATOM 252 C ASN A 18 24.874 1.629 4.354 1.00 0.00 C ATOM 253 O ASN A 18 24.653 1.692 3.161 1.00 0.00 O ATOM 254 CB ASN A 18 27.329 1.217 4.736 1.00 0.00 C ATOM 255 CG ASN A 18 28.585 2.005 4.360 1.00 0.00 C ATOM 256 OD1 ASN A 18 28.858 2.216 3.195 1.00 0.00 O ATOM 257 ND2 ASN A 18 29.367 2.452 5.305 1.00 0.00 N ATOM 0 H ASN A 18 26.537 1.587 6.973 1.00 0.00 H new ATOM 0 HA ASN A 18 26.357 3.150 4.489 1.00 0.00 H new ATOM 0 HB2 ASN A 18 27.509 0.635 5.640 1.00 0.00 H new ATOM 0 HB3 ASN A 18 27.081 0.509 3.945 1.00 0.00 H new ATOM 0 HD21 ASN A 18 30.207 2.978 5.065 1.00 0.00 H new ATOM 0 HD22 ASN A 18 29.138 2.275 6.283 1.00 0.00 H new ATOM 264 N LEU A 19 24.018 1.088 5.180 1.00 0.00 N ATOM 265 CA LEU A 19 22.732 0.529 4.673 1.00 0.00 C ATOM 266 C LEU A 19 21.806 1.664 4.237 1.00 0.00 C ATOM 267 O LEU A 19 21.326 1.694 3.121 1.00 0.00 O ATOM 268 CB LEU A 19 22.126 -0.212 5.864 1.00 0.00 C ATOM 269 CG LEU A 19 20.955 -1.073 5.389 1.00 0.00 C ATOM 270 CD1 LEU A 19 19.780 -0.166 5.017 1.00 0.00 C ATOM 271 CD2 LEU A 19 21.379 -1.876 4.159 1.00 0.00 C ATOM 0 H LEU A 19 24.155 1.009 6.188 1.00 0.00 H new ATOM 0 HA LEU A 19 22.876 -0.124 3.812 1.00 0.00 H new ATOM 0 HB2 LEU A 19 22.882 -0.838 6.339 1.00 0.00 H new ATOM 0 HB3 LEU A 19 21.785 0.501 6.614 1.00 0.00 H new ATOM 0 HG LEU A 19 20.657 -1.755 6.186 1.00 0.00 H new ATOM 0 HD11 LEU A 19 18.943 -0.776 4.678 1.00 0.00 H new ATOM 0 HD12 LEU A 19 19.477 0.413 5.889 1.00 0.00 H new ATOM 0 HD13 LEU A 19 20.082 0.512 4.219 1.00 0.00 H new ATOM 0 HD21 LEU A 19 20.545 -2.490 3.820 1.00 0.00 H new ATOM 0 HD22 LEU A 19 21.674 -1.193 3.362 1.00 0.00 H new ATOM 0 HD23 LEU A 19 22.221 -2.518 4.416 1.00 0.00 H new ATOM 283 N LYS A 20 21.552 2.601 5.111 1.00 0.00 N ATOM 284 CA LYS A 20 20.656 3.733 4.742 1.00 0.00 C ATOM 285 C LYS A 20 21.432 4.756 3.916 1.00 0.00 C ATOM 286 O LYS A 20 20.890 5.405 3.044 1.00 0.00 O ATOM 287 CB LYS A 20 20.208 4.339 6.073 1.00 0.00 C ATOM 288 CG LYS A 20 19.382 5.599 5.807 1.00 0.00 C ATOM 289 CD LYS A 20 18.379 5.802 6.945 1.00 0.00 C ATOM 290 CE LYS A 20 18.925 6.838 7.929 1.00 0.00 C ATOM 291 NZ LYS A 20 18.891 6.162 9.256 1.00 0.00 N ATOM 0 H LYS A 20 21.925 2.631 6.060 1.00 0.00 H new ATOM 0 HA LYS A 20 19.805 3.413 4.141 1.00 0.00 H new ATOM 0 HB2 LYS A 20 19.617 3.615 6.634 1.00 0.00 H new ATOM 0 HB3 LYS A 20 21.077 4.583 6.685 1.00 0.00 H new ATOM 0 HG2 LYS A 20 20.038 6.466 5.727 1.00 0.00 H new ATOM 0 HG3 LYS A 20 18.856 5.508 4.857 1.00 0.00 H new ATOM 0 HD2 LYS A 20 17.421 6.135 6.545 1.00 0.00 H new ATOM 0 HD3 LYS A 20 18.199 4.857 7.458 1.00 0.00 H new ATOM 0 HE2 LYS A 20 19.939 7.138 7.664 1.00 0.00 H new ATOM 0 HE3 LYS A 20 18.315 7.741 7.930 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 19.251 6.810 9.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 17.912 5.894 9.484 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 19.486 5.309 9.227 1.00 0.00 H new ATOM 305 N THR A 21 22.703 4.896 4.173 1.00 0.00 N ATOM 306 CA THR A 21 23.512 5.860 3.392 1.00 0.00 C ATOM 307 C THR A 21 23.412 5.506 1.906 1.00 0.00 C ATOM 308 O THR A 21 23.706 6.307 1.042 1.00 0.00 O ATOM 309 CB THR A 21 24.939 5.676 3.923 1.00 0.00 C ATOM 310 OG1 THR A 21 25.136 6.527 5.042 1.00 0.00 O ATOM 311 CG2 THR A 21 25.955 6.021 2.837 1.00 0.00 C ATOM 0 H THR A 21 23.213 4.382 4.892 1.00 0.00 H new ATOM 0 HA THR A 21 23.183 6.894 3.492 1.00 0.00 H new ATOM 0 HB THR A 21 25.078 4.636 4.219 1.00 0.00 H new ATOM 0 HG1 THR A 21 25.051 6.006 5.868 1.00 0.00 H new ATOM 0 HG21 THR A 21 26.964 5.886 3.227 1.00 0.00 H new ATOM 0 HG22 THR A 21 25.807 5.366 1.979 1.00 0.00 H new ATOM 0 HG23 THR A 21 25.820 7.058 2.529 1.00 0.00 H new ATOM 319 N HIS A 22 22.992 4.305 1.608 1.00 0.00 N ATOM 320 CA HIS A 22 22.865 3.894 0.183 1.00 0.00 C ATOM 321 C HIS A 22 21.396 3.844 -0.234 1.00 0.00 C ATOM 322 O HIS A 22 20.925 4.664 -0.994 1.00 0.00 O ATOM 323 CB HIS A 22 23.463 2.489 0.102 1.00 0.00 C ATOM 324 CG HIS A 22 23.076 1.879 -1.216 1.00 0.00 C ATOM 325 ND1 HIS A 22 23.950 1.841 -2.288 1.00 0.00 N ATOM 326 CD2 HIS A 22 21.894 1.335 -1.671 1.00 0.00 C ATOM 327 CE1 HIS A 22 23.292 1.303 -3.330 1.00 0.00 C ATOM 328 NE2 HIS A 22 22.042 0.976 -3.008 1.00 0.00 N ATOM 0 H HIS A 22 22.732 3.593 2.290 1.00 0.00 H new ATOM 0 HA HIS A 22 23.371 4.599 -0.476 1.00 0.00 H new ATOM 0 HB2 HIS A 22 24.548 2.534 0.194 1.00 0.00 H new ATOM 0 HB3 HIS A 22 23.098 1.874 0.925 1.00 0.00 H new ATOM 0 HD1 HIS A 22 24.918 2.163 -2.288 1.00 0.00 H new ATOM 0 HD2 HIS A 22 20.996 1.208 -1.084 1.00 0.00 H new ATOM 0 HE1 HIS A 22 23.724 1.154 -4.308 1.00 0.00 H new ATOM 336 N VAL A 23 20.673 2.873 0.247 1.00 0.00 N ATOM 337 CA VAL A 23 19.239 2.752 -0.140 1.00 0.00 C ATOM 338 C VAL A 23 18.537 4.113 -0.056 1.00 0.00 C ATOM 339 O VAL A 23 17.508 4.326 -0.667 1.00 0.00 O ATOM 340 CB VAL A 23 18.653 1.765 0.861 1.00 0.00 C ATOM 341 CG1 VAL A 23 18.883 2.285 2.278 1.00 0.00 C ATOM 342 CG2 VAL A 23 17.156 1.609 0.598 1.00 0.00 C ATOM 0 H VAL A 23 21.012 2.158 0.891 1.00 0.00 H new ATOM 0 HA VAL A 23 19.112 2.413 -1.168 1.00 0.00 H new ATOM 0 HB VAL A 23 19.139 0.795 0.753 1.00 0.00 H new ATOM 0 HG11 VAL A 23 18.464 1.580 2.997 1.00 0.00 H new ATOM 0 HG12 VAL A 23 19.953 2.393 2.457 1.00 0.00 H new ATOM 0 HG13 VAL A 23 18.396 3.253 2.394 1.00 0.00 H new ATOM 0 HG21 VAL A 23 16.733 0.903 1.313 1.00 0.00 H new ATOM 0 HG22 VAL A 23 16.665 2.576 0.708 1.00 0.00 H new ATOM 0 HG23 VAL A 23 17.001 1.237 -0.415 1.00 0.00 H new ATOM 352 N LYS A 24 19.081 5.039 0.690 1.00 0.00 N ATOM 353 CA LYS A 24 18.441 6.381 0.802 1.00 0.00 C ATOM 354 C LYS A 24 18.050 6.916 -0.581 1.00 0.00 C ATOM 355 O LYS A 24 17.203 7.775 -0.695 1.00 0.00 O ATOM 356 CB LYS A 24 19.501 7.276 1.447 1.00 0.00 C ATOM 357 CG LYS A 24 19.059 8.738 1.365 1.00 0.00 C ATOM 358 CD LYS A 24 19.001 9.336 2.772 1.00 0.00 C ATOM 359 CE LYS A 24 20.419 9.464 3.333 1.00 0.00 C ATOM 360 NZ LYS A 24 20.573 10.909 3.662 1.00 0.00 N ATOM 0 H LYS A 24 19.941 4.923 1.226 1.00 0.00 H new ATOM 0 HA LYS A 24 17.524 6.345 1.390 1.00 0.00 H new ATOM 0 HB2 LYS A 24 19.649 6.989 2.488 1.00 0.00 H new ATOM 0 HB3 LYS A 24 20.458 7.146 0.941 1.00 0.00 H new ATOM 0 HG2 LYS A 24 19.755 9.305 0.746 1.00 0.00 H new ATOM 0 HG3 LYS A 24 18.081 8.807 0.889 1.00 0.00 H new ATOM 0 HD2 LYS A 24 18.521 10.314 2.743 1.00 0.00 H new ATOM 0 HD3 LYS A 24 18.397 8.703 3.423 1.00 0.00 H new ATOM 0 HE2 LYS A 24 20.551 8.841 4.218 1.00 0.00 H new ATOM 0 HE3 LYS A 24 21.163 9.144 2.603 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 21.522 11.077 4.053 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 20.448 11.477 2.800 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 19.856 11.184 4.364 1.00 0.00 H new ATOM 374 N ILE A 25 18.640 6.416 -1.635 1.00 0.00 N ATOM 375 CA ILE A 25 18.255 6.910 -2.991 1.00 0.00 C ATOM 376 C ILE A 25 16.950 6.244 -3.413 1.00 0.00 C ATOM 377 O ILE A 25 15.973 6.900 -3.715 1.00 0.00 O ATOM 378 CB ILE A 25 19.375 6.482 -3.928 1.00 0.00 C ATOM 379 CG1 ILE A 25 20.731 6.800 -3.302 1.00 0.00 C ATOM 380 CG2 ILE A 25 19.239 7.232 -5.254 1.00 0.00 C ATOM 381 CD1 ILE A 25 21.579 5.532 -3.289 1.00 0.00 C ATOM 0 H ILE A 25 19.363 5.696 -1.618 1.00 0.00 H new ATOM 0 HA ILE A 25 18.113 7.991 -3.007 1.00 0.00 H new ATOM 0 HB ILE A 25 19.306 5.408 -4.102 1.00 0.00 H new ATOM 0 HG12 ILE A 25 21.233 7.584 -3.869 1.00 0.00 H new ATOM 0 HG13 ILE A 25 20.599 7.176 -2.287 1.00 0.00 H new ATOM 0 HG21 ILE A 25 20.040 6.928 -5.928 1.00 0.00 H new ATOM 0 HG22 ILE A 25 18.275 6.999 -5.707 1.00 0.00 H new ATOM 0 HG23 ILE A 25 19.305 8.305 -5.074 1.00 0.00 H new ATOM 0 HD11 ILE A 25 22.550 5.748 -2.844 1.00 0.00 H new ATOM 0 HD12 ILE A 25 21.075 4.763 -2.704 1.00 0.00 H new ATOM 0 HD13 ILE A 25 21.719 5.177 -4.310 1.00 0.00 H new ATOM 393 N HIS A 26 16.921 4.940 -3.416 1.00 0.00 N ATOM 394 CA HIS A 26 15.668 4.232 -3.796 1.00 0.00 C ATOM 395 C HIS A 26 14.525 4.782 -2.951 1.00 0.00 C ATOM 396 O HIS A 26 13.372 4.745 -3.335 1.00 0.00 O ATOM 397 CB HIS A 26 15.916 2.756 -3.477 1.00 0.00 C ATOM 398 CG HIS A 26 17.269 2.346 -3.991 1.00 0.00 C ATOM 399 ND1 HIS A 26 17.919 3.040 -5.002 1.00 0.00 N ATOM 400 CD2 HIS A 26 18.112 1.321 -3.639 1.00 0.00 C ATOM 401 CE1 HIS A 26 19.098 2.428 -5.218 1.00 0.00 C ATOM 402 NE2 HIS A 26 19.262 1.376 -4.418 1.00 0.00 N ATOM 0 H HIS A 26 17.707 4.337 -3.173 1.00 0.00 H new ATOM 0 HA HIS A 26 15.406 4.364 -4.846 1.00 0.00 H new ATOM 0 HB2 HIS A 26 15.860 2.592 -2.401 1.00 0.00 H new ATOM 0 HB3 HIS A 26 15.141 2.140 -3.934 1.00 0.00 H new ATOM 0 HD1 HIS A 26 17.568 3.863 -5.492 1.00 0.00 H new ATOM 0 HD2 HIS A 26 17.912 0.585 -2.874 1.00 0.00 H new ATOM 0 HE1 HIS A 26 19.823 2.751 -5.951 1.00 0.00 H new ATOM 410 N THR A 27 14.848 5.311 -1.803 1.00 0.00 N ATOM 411 CA THR A 27 13.799 5.888 -0.924 1.00 0.00 C ATOM 412 C THR A 27 13.895 7.415 -0.949 1.00 0.00 C ATOM 413 O THR A 27 13.013 8.111 -0.487 1.00 0.00 O ATOM 414 CB THR A 27 14.092 5.339 0.476 1.00 0.00 C ATOM 415 OG1 THR A 27 12.941 5.496 1.293 1.00 0.00 O ATOM 416 CG2 THR A 27 15.266 6.097 1.097 1.00 0.00 C ATOM 0 H THR A 27 15.798 5.367 -1.437 1.00 0.00 H new ATOM 0 HA THR A 27 12.791 5.624 -1.245 1.00 0.00 H new ATOM 0 HB THR A 27 14.348 4.282 0.402 1.00 0.00 H new ATOM 0 HG1 THR A 27 13.125 5.144 2.189 1.00 0.00 H new ATOM 0 HG21 THR A 27 15.469 5.702 2.092 1.00 0.00 H new ATOM 0 HG22 THR A 27 16.150 5.975 0.471 1.00 0.00 H new ATOM 0 HG23 THR A 27 15.017 7.156 1.171 1.00 0.00 H new ATOM 424 N GLY A 28 14.965 7.942 -1.487 1.00 0.00 N ATOM 425 CA GLY A 28 15.117 9.424 -1.541 1.00 0.00 C ATOM 426 C GLY A 28 14.011 10.020 -2.412 1.00 0.00 C ATOM 427 O GLY A 28 13.166 10.713 -1.871 1.00 0.00 O ATOM 428 OXT GLY A 28 14.029 9.775 -3.607 1.00 0.00 O ATOM 0 H GLY A 28 15.737 7.411 -1.890 1.00 0.00 H new ATOM 0 HA2 GLY A 28 15.067 9.842 -0.536 1.00 0.00 H new ATOM 0 HA3 GLY A 28 16.094 9.685 -1.947 1.00 0.00 H new TER 432 GLY A 28 HETATM 433 ZN ZN A 29 20.846 0.169 -4.381 1.00 0.00 ZN