USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=7 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 HD2 : 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 -49:sc= -0.113! USER MOD Single : A 11 LYS NZ :NH3+ -158:sc= -0.0432 (180deg=-0.94) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -0.0986 X(o=-0.099,f=-0.4) USER MOD Single : A 20 LYS NZ :NH3+ -131:sc= 0 (180deg=-0.218) USER MOD Single : A 21 THR OG1 : rot 100:sc= 0.195 USER MOD Single : A 24 LYS NZ :NH3+ -123:sc= 0.886 (180deg=-1.12) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 2 25.452 -5.373 -2.732 1.00 0.00 N ATOM 2 CA PHE A 2 25.816 -4.431 -3.828 1.00 0.00 C ATOM 3 C PHE A 2 26.789 -3.357 -3.313 1.00 0.00 C ATOM 4 O PHE A 2 27.930 -3.639 -3.005 1.00 0.00 O ATOM 5 CB PHE A 2 24.495 -3.795 -4.265 1.00 0.00 C ATOM 6 CG PHE A 2 23.619 -4.822 -4.937 1.00 0.00 C ATOM 7 CD1 PHE A 2 23.934 -5.289 -6.218 1.00 0.00 C ATOM 8 CD2 PHE A 2 22.479 -5.295 -4.282 1.00 0.00 C ATOM 9 CE1 PHE A 2 23.107 -6.233 -6.839 1.00 0.00 C ATOM 10 CE2 PHE A 2 21.653 -6.234 -4.904 1.00 0.00 C ATOM 11 CZ PHE A 2 21.966 -6.704 -6.181 1.00 0.00 C ATOM 0 HA PHE A 2 26.316 -4.938 -4.653 1.00 0.00 H new ATOM 0 HB2 PHE A 2 23.980 -3.378 -3.400 1.00 0.00 H new ATOM 0 HB3 PHE A 2 24.690 -2.969 -4.949 1.00 0.00 H new ATOM 0 HD1 PHE A 2 24.813 -4.922 -6.727 1.00 0.00 H new ATOM 0 HD2 PHE A 2 22.236 -4.934 -3.293 1.00 0.00 H new ATOM 0 HE1 PHE A 2 23.350 -6.597 -7.826 1.00 0.00 H new ATOM 0 HE2 PHE A 2 20.771 -6.597 -4.397 1.00 0.00 H new ATOM 0 HZ PHE A 2 21.327 -7.431 -6.661 1.00 0.00 H new ATOM 21 N GLN A 3 26.347 -2.126 -3.216 1.00 0.00 N ATOM 22 CA GLN A 3 27.242 -1.040 -2.723 1.00 0.00 C ATOM 23 C GLN A 3 26.472 0.283 -2.679 1.00 0.00 C ATOM 24 O GLN A 3 25.583 0.514 -3.474 1.00 0.00 O ATOM 25 CB GLN A 3 28.380 -0.967 -3.742 1.00 0.00 C ATOM 26 CG GLN A 3 29.240 0.267 -3.460 1.00 0.00 C ATOM 27 CD GLN A 3 30.628 0.074 -4.071 1.00 0.00 C ATOM 28 OE1 GLN A 3 31.447 -0.644 -3.533 1.00 0.00 O ATOM 29 NE2 GLN A 3 30.931 0.690 -5.181 1.00 0.00 N ATOM 0 H GLN A 3 25.402 -1.829 -3.459 1.00 0.00 H new ATOM 0 HA GLN A 3 27.615 -1.231 -1.717 1.00 0.00 H new ATOM 0 HB2 GLN A 3 28.990 -1.869 -3.687 1.00 0.00 H new ATOM 0 HB3 GLN A 3 27.975 -0.918 -4.753 1.00 0.00 H new ATOM 0 HG2 GLN A 3 28.768 1.156 -3.879 1.00 0.00 H new ATOM 0 HG3 GLN A 3 29.324 0.427 -2.385 1.00 0.00 H new ATOM 0 HE21 GLN A 3 30.244 1.293 -5.634 1.00 0.00 H new ATOM 0 HE22 GLN A 3 31.855 0.568 -5.596 1.00 0.00 H new ATOM 38 N CYS A 4 26.803 1.160 -1.772 1.00 0.00 N ATOM 39 CA CYS A 4 26.080 2.462 -1.715 1.00 0.00 C ATOM 40 C CYS A 4 26.852 3.534 -2.487 1.00 0.00 C ATOM 41 O CYS A 4 28.012 3.370 -2.811 1.00 0.00 O ATOM 42 CB CYS A 4 26.018 2.837 -0.236 1.00 0.00 C ATOM 43 SG CYS A 4 24.988 4.313 -0.046 1.00 0.00 S ATOM 0 H CYS A 4 27.536 1.034 -1.074 1.00 0.00 H new ATOM 0 HA CYS A 4 25.088 2.386 -2.160 1.00 0.00 H new ATOM 0 HB2 CYS A 4 25.605 2.012 0.345 1.00 0.00 H new ATOM 0 HB3 CYS A 4 27.021 3.026 0.147 1.00 0.00 H new ATOM 48 N THR A 5 26.217 4.637 -2.771 1.00 0.00 N ATOM 49 CA THR A 5 26.904 5.735 -3.506 1.00 0.00 C ATOM 50 C THR A 5 26.100 7.024 -3.353 1.00 0.00 C ATOM 51 O THR A 5 25.946 7.792 -4.282 1.00 0.00 O ATOM 52 CB THR A 5 26.938 5.285 -4.967 1.00 0.00 C ATOM 53 OG1 THR A 5 27.256 3.901 -5.027 1.00 0.00 O ATOM 54 CG2 THR A 5 27.996 6.087 -5.726 1.00 0.00 C ATOM 0 H THR A 5 25.246 4.826 -2.524 1.00 0.00 H new ATOM 0 HA THR A 5 27.908 5.930 -3.130 1.00 0.00 H new ATOM 0 HB THR A 5 25.962 5.454 -5.422 1.00 0.00 H new ATOM 0 HG1 THR A 5 28.039 3.721 -4.466 1.00 0.00 H new ATOM 0 HG21 THR A 5 28.019 5.765 -6.767 1.00 0.00 H new ATOM 0 HG22 THR A 5 27.751 7.148 -5.680 1.00 0.00 H new ATOM 0 HG23 THR A 5 28.973 5.920 -5.273 1.00 0.00 H new ATOM 62 N PHE A 6 25.573 7.253 -2.183 1.00 0.00 N ATOM 63 CA PHE A 6 24.758 8.475 -1.953 1.00 0.00 C ATOM 64 C PHE A 6 25.249 9.246 -0.727 1.00 0.00 C ATOM 65 O PHE A 6 25.731 8.676 0.232 1.00 0.00 O ATOM 66 CB PHE A 6 23.351 7.949 -1.698 1.00 0.00 C ATOM 67 CG PHE A 6 22.458 9.088 -1.268 1.00 0.00 C ATOM 68 CD1 PHE A 6 21.819 9.879 -2.230 1.00 0.00 C ATOM 69 CD2 PHE A 6 22.268 9.353 0.095 1.00 0.00 C ATOM 70 CE1 PHE A 6 20.990 10.934 -1.831 1.00 0.00 C ATOM 71 CE2 PHE A 6 21.439 10.409 0.493 1.00 0.00 C ATOM 72 CZ PHE A 6 20.800 11.199 -0.470 1.00 0.00 C ATOM 0 H PHE A 6 25.673 6.642 -1.372 1.00 0.00 H new ATOM 0 HA PHE A 6 24.814 9.162 -2.797 1.00 0.00 H new ATOM 0 HB2 PHE A 6 22.956 7.484 -2.601 1.00 0.00 H new ATOM 0 HB3 PHE A 6 23.373 7.179 -0.927 1.00 0.00 H new ATOM 0 HD1 PHE A 6 21.966 9.675 -3.280 1.00 0.00 H new ATOM 0 HD2 PHE A 6 22.761 8.743 0.838 1.00 0.00 H new ATOM 0 HE1 PHE A 6 20.497 11.544 -2.574 1.00 0.00 H new ATOM 0 HE2 PHE A 6 21.293 10.614 1.543 1.00 0.00 H new ATOM 0 HZ PHE A 6 20.160 12.013 -0.163 1.00 0.00 H new HETATM 82 N NVA A 7 25.097 10.540 -0.744 1.00 0.00 N HETATM 83 CA NVA A 7 25.515 11.364 0.424 1.00 0.00 C HETATM 84 CB NVA A 7 24.478 11.073 1.488 1.00 0.00 C HETATM 85 CG NVA A 7 24.810 11.908 2.721 1.00 0.00 C HETATM 86 CD NVA A 7 26.097 11.381 3.376 1.00 0.00 C HETATM 87 C NVA A 7 26.869 10.939 0.964 1.00 0.00 C HETATM 88 O NVA A 7 27.711 10.431 0.251 1.00 0.00 O HETATM 0 HG3 NVA A 7 24.936 12.954 2.440 1.00 0.00 H new HETATM 0 HG2 NVA A 7 23.985 11.866 3.433 1.00 0.00 H new HETATM 0 HD3 NVA A 7 25.955 10.342 3.672 1.00 0.00 H new HETATM 0 HB3 NVA A 7 23.480 11.316 1.122 1.00 0.00 H new HETATM 0 HB2 NVA A 7 24.477 10.012 1.737 1.00 0.00 H new HETATM 0 HA NVA A 7 25.591 12.414 0.143 1.00 0.00 H new ATOM 96 N CYS A 8 27.071 11.127 2.245 1.00 0.00 N ATOM 97 CA CYS A 8 28.376 10.703 2.843 1.00 0.00 C ATOM 98 C CYS A 8 28.232 9.288 3.409 1.00 0.00 C ATOM 99 O CYS A 8 29.159 8.729 3.960 1.00 0.00 O ATOM 100 CB CYS A 8 28.659 11.708 3.959 1.00 0.00 C ATOM 101 SG CYS A 8 27.084 12.362 4.526 1.00 0.00 S ATOM 0 HA CYS A 8 29.187 10.686 2.115 1.00 0.00 H new ATOM 0 HB2 CYS A 8 29.190 11.227 4.780 1.00 0.00 H new ATOM 0 HB3 CYS A 8 29.297 12.513 3.595 1.00 0.00 H new ATOM 105 N CYS A 9 27.071 8.702 3.262 1.00 0.00 N ATOM 106 CA CYS A 9 26.859 7.322 3.774 1.00 0.00 C ATOM 107 C CYS A 9 27.709 6.355 2.959 1.00 0.00 C ATOM 108 O CYS A 9 28.563 5.668 3.484 1.00 0.00 O ATOM 109 CB CYS A 9 25.366 7.046 3.553 1.00 0.00 C ATOM 110 SG CYS A 9 25.049 5.264 3.651 1.00 0.00 S ATOM 0 H CYS A 9 26.261 9.124 2.808 1.00 0.00 H new ATOM 0 HA CYS A 9 27.138 7.206 4.821 1.00 0.00 H new ATOM 0 HB2 CYS A 9 24.775 7.571 4.303 1.00 0.00 H new ATOM 0 HB3 CYS A 9 25.057 7.427 2.580 1.00 0.00 H new ATOM 115 N GLY A 10 27.480 6.312 1.675 1.00 0.00 N ATOM 116 CA GLY A 10 28.272 5.399 0.798 1.00 0.00 C ATOM 117 C GLY A 10 28.540 4.074 1.522 1.00 0.00 C ATOM 118 O GLY A 10 29.640 3.560 1.505 1.00 0.00 O ATOM 0 H GLY A 10 26.776 6.871 1.193 1.00 0.00 H new ATOM 0 HA2 GLY A 10 27.730 5.213 -0.129 1.00 0.00 H new ATOM 0 HA3 GLY A 10 29.216 5.871 0.526 1.00 0.00 H new ATOM 122 N LYS A 11 27.542 3.516 2.155 1.00 0.00 N ATOM 123 CA LYS A 11 27.742 2.223 2.874 1.00 0.00 C ATOM 124 C LYS A 11 27.895 1.076 1.871 1.00 0.00 C ATOM 125 O LYS A 11 27.955 1.284 0.676 1.00 0.00 O ATOM 126 CB LYS A 11 26.477 2.037 3.711 1.00 0.00 C ATOM 127 CG LYS A 11 26.763 2.428 5.163 1.00 0.00 C ATOM 128 CD LYS A 11 27.797 1.470 5.756 1.00 0.00 C ATOM 129 CE LYS A 11 27.880 1.681 7.270 1.00 0.00 C ATOM 130 NZ LYS A 11 28.244 3.115 7.439 1.00 0.00 N ATOM 0 H LYS A 11 26.598 3.899 2.205 1.00 0.00 H new ATOM 0 HA LYS A 11 28.642 2.228 3.489 1.00 0.00 H new ATOM 0 HB2 LYS A 11 25.670 2.650 3.310 1.00 0.00 H new ATOM 0 HB3 LYS A 11 26.144 1.000 3.661 1.00 0.00 H new ATOM 0 HG2 LYS A 11 27.133 3.452 5.209 1.00 0.00 H new ATOM 0 HG3 LYS A 11 25.844 2.395 5.747 1.00 0.00 H new ATOM 0 HD2 LYS A 11 27.521 0.439 5.537 1.00 0.00 H new ATOM 0 HD3 LYS A 11 28.772 1.643 5.300 1.00 0.00 H new ATOM 0 HE2 LYS A 11 26.929 1.455 7.753 1.00 0.00 H new ATOM 0 HE3 LYS A 11 28.628 1.028 7.719 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 28.677 3.255 8.374 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 28.921 3.391 6.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 27.389 3.702 7.362 1.00 0.00 H new ATOM 144 N ARG A 12 27.961 -0.133 2.350 1.00 0.00 N ATOM 145 CA ARG A 12 28.111 -1.294 1.425 1.00 0.00 C ATOM 146 C ARG A 12 26.840 -2.148 1.435 1.00 0.00 C ATOM 147 O ARG A 12 26.215 -2.335 2.461 1.00 0.00 O ATOM 148 CB ARG A 12 29.296 -2.088 1.975 1.00 0.00 C ATOM 149 CG ARG A 12 29.523 -3.331 1.112 1.00 0.00 C ATOM 150 CD ARG A 12 29.248 -4.587 1.943 1.00 0.00 C ATOM 151 NE ARG A 12 30.592 -5.071 2.364 1.00 0.00 N ATOM 152 CZ ARG A 12 31.040 -4.793 3.558 1.00 0.00 C ATOM 153 NH1 ARG A 12 30.325 -5.087 4.609 1.00 0.00 N ATOM 154 NH2 ARG A 12 32.204 -4.220 3.701 1.00 0.00 N ATOM 0 H ARG A 12 27.918 -0.370 3.341 1.00 0.00 H new ATOM 0 HA ARG A 12 28.274 -0.981 0.394 1.00 0.00 H new ATOM 0 HB2 ARG A 12 30.192 -1.467 1.980 1.00 0.00 H new ATOM 0 HB3 ARG A 12 29.104 -2.379 3.008 1.00 0.00 H new ATOM 0 HG2 ARG A 12 28.867 -3.307 0.242 1.00 0.00 H new ATOM 0 HG3 ARG A 12 30.547 -3.346 0.739 1.00 0.00 H new ATOM 0 HD2 ARG A 12 28.622 -4.360 2.806 1.00 0.00 H new ATOM 0 HD3 ARG A 12 28.722 -5.341 1.357 1.00 0.00 H new ATOM 0 HE ARG A 12 31.162 -5.619 1.720 1.00 0.00 H new ATOM 0 HH11 ARG A 12 29.415 -5.534 4.498 1.00 0.00 H new ATOM 0 HH12 ARG A 12 30.676 -4.869 5.542 1.00 0.00 H new ATOM 0 HH21 ARG A 12 32.763 -3.990 2.880 1.00 0.00 H new ATOM 0 HH22 ARG A 12 32.554 -4.003 4.634 1.00 0.00 H new ATOM 168 N PHE A 13 26.454 -2.673 0.303 1.00 0.00 N ATOM 169 CA PHE A 13 25.229 -3.517 0.253 1.00 0.00 C ATOM 170 C PHE A 13 25.612 -4.985 0.062 1.00 0.00 C ATOM 171 O PHE A 13 26.589 -5.304 -0.586 1.00 0.00 O ATOM 172 CB PHE A 13 24.433 -3.007 -0.950 1.00 0.00 C ATOM 173 CG PHE A 13 24.146 -1.532 -0.788 1.00 0.00 C ATOM 174 CD1 PHE A 13 24.195 -0.942 0.481 1.00 0.00 C ATOM 175 CD2 PHE A 13 23.828 -0.754 -1.908 1.00 0.00 C ATOM 176 CE1 PHE A 13 23.924 0.421 0.630 1.00 0.00 C ATOM 177 CE2 PHE A 13 23.557 0.611 -1.759 1.00 0.00 C ATOM 178 CZ PHE A 13 23.604 1.198 -0.490 1.00 0.00 C ATOM 0 H PHE A 13 26.935 -2.553 -0.588 1.00 0.00 H new ATOM 0 HA PHE A 13 24.649 -3.454 1.174 1.00 0.00 H new ATOM 0 HB2 PHE A 13 24.995 -3.178 -1.868 1.00 0.00 H new ATOM 0 HB3 PHE A 13 23.498 -3.561 -1.040 1.00 0.00 H new ATOM 0 HD1 PHE A 13 24.442 -1.541 1.345 1.00 0.00 H new ATOM 0 HD2 PHE A 13 23.792 -1.208 -2.887 1.00 0.00 H new ATOM 0 HE1 PHE A 13 23.961 0.875 1.609 1.00 0.00 H new ATOM 0 HE2 PHE A 13 23.312 1.211 -2.623 1.00 0.00 H new ATOM 0 HZ PHE A 13 23.393 2.251 -0.374 1.00 0.00 H new ATOM 188 N SER A 14 24.852 -5.881 0.624 1.00 0.00 N ATOM 189 CA SER A 14 25.173 -7.330 0.477 1.00 0.00 C ATOM 190 C SER A 14 24.313 -7.954 -0.626 1.00 0.00 C ATOM 191 O SER A 14 24.818 -8.536 -1.565 1.00 0.00 O ATOM 192 CB SER A 14 24.837 -7.948 1.833 1.00 0.00 C ATOM 193 OG SER A 14 25.641 -9.103 2.034 1.00 0.00 O ATOM 0 H SER A 14 24.022 -5.674 1.179 1.00 0.00 H new ATOM 0 HA SER A 14 26.214 -7.497 0.199 1.00 0.00 H new ATOM 0 HB2 SER A 14 25.013 -7.225 2.629 1.00 0.00 H new ATOM 0 HB3 SER A 14 23.781 -8.214 1.873 1.00 0.00 H new ATOM 0 HG SER A 14 25.429 -9.501 2.904 1.00 0.00 H new ATOM 199 N LEU A 15 23.018 -7.837 -0.518 1.00 0.00 N ATOM 200 CA LEU A 15 22.126 -8.423 -1.559 1.00 0.00 C ATOM 201 C LEU A 15 20.916 -7.515 -1.787 1.00 0.00 C ATOM 202 O LEU A 15 20.721 -6.537 -1.092 1.00 0.00 O ATOM 203 CB LEU A 15 21.689 -9.774 -0.988 1.00 0.00 C ATOM 204 CG LEU A 15 21.298 -10.715 -2.130 1.00 0.00 C ATOM 205 CD1 LEU A 15 22.441 -10.796 -3.143 1.00 0.00 C ATOM 206 CD2 LEU A 15 21.020 -12.110 -1.564 1.00 0.00 C ATOM 0 H LEU A 15 22.539 -7.361 0.246 1.00 0.00 H new ATOM 0 HA LEU A 15 22.625 -8.531 -2.522 1.00 0.00 H new ATOM 0 HB2 LEU A 15 22.499 -10.212 -0.404 1.00 0.00 H new ATOM 0 HB3 LEU A 15 20.846 -9.638 -0.311 1.00 0.00 H new ATOM 0 HG LEU A 15 20.404 -10.335 -2.624 1.00 0.00 H new ATOM 0 HD11 LEU A 15 22.160 -11.467 -3.955 1.00 0.00 H new ATOM 0 HD12 LEU A 15 22.642 -9.803 -3.545 1.00 0.00 H new ATOM 0 HD13 LEU A 15 23.337 -11.176 -2.652 1.00 0.00 H new ATOM 0 HD21 LEU A 15 20.741 -12.783 -2.375 1.00 0.00 H new ATOM 0 HD22 LEU A 15 21.916 -12.488 -1.071 1.00 0.00 H new ATOM 0 HD23 LEU A 15 20.205 -12.054 -0.843 1.00 0.00 H new ATOM 218 N ASP A 16 20.105 -7.827 -2.759 1.00 0.00 N ATOM 219 CA ASP A 16 18.912 -6.979 -3.038 1.00 0.00 C ATOM 220 C ASP A 16 18.167 -6.671 -1.737 1.00 0.00 C ATOM 221 O ASP A 16 17.900 -5.529 -1.421 1.00 0.00 O ATOM 222 CB ASP A 16 18.050 -7.814 -3.983 1.00 0.00 C ATOM 223 CG ASP A 16 16.615 -7.283 -3.982 1.00 0.00 C ATOM 224 OD1 ASP A 16 15.867 -7.657 -3.094 1.00 0.00 O ATOM 225 OD2 ASP A 16 16.289 -6.511 -4.869 1.00 0.00 O ATOM 0 H ASP A 16 20.217 -8.634 -3.373 1.00 0.00 H new ATOM 0 HA ASP A 16 19.175 -6.017 -3.478 1.00 0.00 H new ATOM 0 HB2 ASP A 16 18.460 -7.777 -4.992 1.00 0.00 H new ATOM 0 HB3 ASP A 16 18.061 -8.859 -3.672 1.00 0.00 H new ATOM 230 N PHE A 17 17.834 -7.673 -0.973 1.00 0.00 N ATOM 231 CA PHE A 17 17.116 -7.410 0.304 1.00 0.00 C ATOM 232 C PHE A 17 17.826 -6.289 1.065 1.00 0.00 C ATOM 233 O PHE A 17 17.248 -5.262 1.358 1.00 0.00 O ATOM 234 CB PHE A 17 17.180 -8.722 1.080 1.00 0.00 C ATOM 235 CG PHE A 17 16.849 -8.472 2.532 1.00 0.00 C ATOM 236 CD1 PHE A 17 15.560 -8.064 2.896 1.00 0.00 C ATOM 237 CD2 PHE A 17 17.831 -8.648 3.514 1.00 0.00 C ATOM 238 CE1 PHE A 17 15.253 -7.832 4.242 1.00 0.00 C ATOM 239 CE2 PHE A 17 17.524 -8.415 4.860 1.00 0.00 C ATOM 240 CZ PHE A 17 16.235 -8.007 5.224 1.00 0.00 C ATOM 0 H PHE A 17 18.026 -8.654 -1.175 1.00 0.00 H new ATOM 0 HA PHE A 17 16.085 -7.093 0.149 1.00 0.00 H new ATOM 0 HB2 PHE A 17 16.479 -9.441 0.656 1.00 0.00 H new ATOM 0 HB3 PHE A 17 18.175 -9.158 0.994 1.00 0.00 H new ATOM 0 HD1 PHE A 17 14.802 -7.928 2.138 1.00 0.00 H new ATOM 0 HD2 PHE A 17 18.825 -8.963 3.233 1.00 0.00 H new ATOM 0 HE1 PHE A 17 14.259 -7.518 4.523 1.00 0.00 H new ATOM 0 HE2 PHE A 17 18.282 -8.550 5.618 1.00 0.00 H new ATOM 0 HZ PHE A 17 15.998 -7.827 6.262 1.00 0.00 H new ATOM 250 N ASN A 18 19.081 -6.472 1.370 1.00 0.00 N ATOM 251 CA ASN A 18 19.830 -5.407 2.093 1.00 0.00 C ATOM 252 C ASN A 18 20.028 -4.209 1.162 1.00 0.00 C ATOM 253 O ASN A 18 20.262 -3.099 1.597 1.00 0.00 O ATOM 254 CB ASN A 18 21.175 -6.039 2.454 1.00 0.00 C ATOM 255 CG ASN A 18 21.277 -6.189 3.973 1.00 0.00 C ATOM 256 OD1 ASN A 18 20.945 -5.280 4.708 1.00 0.00 O ATOM 257 ND2 ASN A 18 21.727 -7.305 4.477 1.00 0.00 N ATOM 0 H ASN A 18 19.619 -7.311 1.150 1.00 0.00 H new ATOM 0 HA ASN A 18 19.307 -5.050 2.980 1.00 0.00 H new ATOM 0 HB2 ASN A 18 21.272 -7.013 1.974 1.00 0.00 H new ATOM 0 HB3 ASN A 18 21.991 -5.419 2.083 1.00 0.00 H new ATOM 0 HD21 ASN A 18 21.800 -7.415 5.488 1.00 0.00 H new ATOM 0 HD22 ASN A 18 22.006 -8.068 3.860 1.00 0.00 H new ATOM 264 N LEU A 19 19.925 -4.432 -0.121 1.00 0.00 N ATOM 265 CA LEU A 19 20.096 -3.316 -1.094 1.00 0.00 C ATOM 266 C LEU A 19 18.967 -2.299 -0.923 1.00 0.00 C ATOM 267 O LEU A 19 19.200 -1.124 -0.717 1.00 0.00 O ATOM 268 CB LEU A 19 20.001 -3.973 -2.470 1.00 0.00 C ATOM 269 CG LEU A 19 20.463 -2.984 -3.540 1.00 0.00 C ATOM 270 CD1 LEU A 19 19.413 -1.881 -3.694 1.00 0.00 C ATOM 271 CD2 LEU A 19 21.792 -2.356 -3.115 1.00 0.00 C ATOM 0 H LEU A 19 19.729 -5.342 -0.538 1.00 0.00 H new ATOM 0 HA LEU A 19 21.039 -2.787 -0.954 1.00 0.00 H new ATOM 0 HB2 LEU A 19 20.618 -4.871 -2.499 1.00 0.00 H new ATOM 0 HB3 LEU A 19 18.975 -4.284 -2.666 1.00 0.00 H new ATOM 0 HG LEU A 19 20.592 -3.507 -4.488 1.00 0.00 H new ATOM 0 HD11 LEU A 19 19.738 -1.173 -4.456 1.00 0.00 H new ATOM 0 HD12 LEU A 19 18.462 -2.323 -3.991 1.00 0.00 H new ATOM 0 HD13 LEU A 19 19.290 -1.361 -2.744 1.00 0.00 H new ATOM 0 HD21 LEU A 19 22.122 -1.651 -3.878 1.00 0.00 H new ATOM 0 HD22 LEU A 19 21.660 -1.832 -2.169 1.00 0.00 H new ATOM 0 HD23 LEU A 19 22.542 -3.138 -2.995 1.00 0.00 H new ATOM 283 N LYS A 20 17.741 -2.745 -1.006 1.00 0.00 N ATOM 284 CA LYS A 20 16.597 -1.804 -0.848 1.00 0.00 C ATOM 285 C LYS A 20 16.380 -1.498 0.633 1.00 0.00 C ATOM 286 O LYS A 20 16.032 -0.395 1.005 1.00 0.00 O ATOM 287 CB LYS A 20 15.391 -2.542 -1.430 1.00 0.00 C ATOM 288 CG LYS A 20 14.112 -1.768 -1.105 1.00 0.00 C ATOM 289 CD LYS A 20 13.445 -2.377 0.130 1.00 0.00 C ATOM 290 CE LYS A 20 12.213 -3.178 -0.297 1.00 0.00 C ATOM 291 NZ LYS A 20 11.180 -2.154 -0.617 1.00 0.00 N ATOM 0 H LYS A 20 17.484 -3.717 -1.176 1.00 0.00 H new ATOM 0 HA LYS A 20 16.767 -0.852 -1.351 1.00 0.00 H new ATOM 0 HB2 LYS A 20 15.501 -2.646 -2.509 1.00 0.00 H new ATOM 0 HB3 LYS A 20 15.334 -3.549 -1.017 1.00 0.00 H new ATOM 0 HG2 LYS A 20 14.346 -0.719 -0.925 1.00 0.00 H new ATOM 0 HG3 LYS A 20 13.429 -1.801 -1.954 1.00 0.00 H new ATOM 0 HD2 LYS A 20 14.148 -3.024 0.654 1.00 0.00 H new ATOM 0 HD3 LYS A 20 13.156 -1.589 0.826 1.00 0.00 H new ATOM 0 HE2 LYS A 20 12.430 -3.804 -1.163 1.00 0.00 H new ATOM 0 HE3 LYS A 20 11.878 -3.841 0.500 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 10.290 -2.398 -0.138 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 11.504 -1.221 -0.292 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 11.024 -2.127 -1.645 1.00 0.00 H new ATOM 305 N THR A 21 16.597 -2.463 1.483 1.00 0.00 N ATOM 306 CA THR A 21 16.418 -2.224 2.935 1.00 0.00 C ATOM 307 C THR A 21 17.344 -1.086 3.374 1.00 0.00 C ATOM 308 O THR A 21 17.152 -0.477 4.407 1.00 0.00 O ATOM 309 CB THR A 21 16.812 -3.553 3.588 1.00 0.00 C ATOM 310 OG1 THR A 21 15.681 -4.413 3.620 1.00 0.00 O ATOM 311 CG2 THR A 21 17.307 -3.311 5.011 1.00 0.00 C ATOM 0 H THR A 21 16.891 -3.407 1.231 1.00 0.00 H new ATOM 0 HA THR A 21 15.405 -1.930 3.210 1.00 0.00 H new ATOM 0 HB THR A 21 17.611 -4.015 3.008 1.00 0.00 H new ATOM 0 HG1 THR A 21 15.734 -5.051 2.878 1.00 0.00 H new ATOM 0 HG21 THR A 21 17.584 -4.262 5.466 1.00 0.00 H new ATOM 0 HG22 THR A 21 18.176 -2.653 4.987 1.00 0.00 H new ATOM 0 HG23 THR A 21 16.515 -2.845 5.597 1.00 0.00 H new ATOM 319 N HIS A 22 18.348 -0.797 2.591 1.00 0.00 N ATOM 320 CA HIS A 22 19.284 0.301 2.958 1.00 0.00 C ATOM 321 C HIS A 22 18.942 1.578 2.192 1.00 0.00 C ATOM 322 O HIS A 22 18.484 2.547 2.759 1.00 0.00 O ATOM 323 CB HIS A 22 20.672 -0.185 2.555 1.00 0.00 C ATOM 324 CG HIS A 22 21.636 0.953 2.703 1.00 0.00 C ATOM 325 ND1 HIS A 22 22.380 1.136 3.854 1.00 0.00 N ATOM 326 CD2 HIS A 22 21.960 1.998 1.874 1.00 0.00 C ATOM 327 CE1 HIS A 22 23.105 2.258 3.694 1.00 0.00 C ATOM 328 NE2 HIS A 22 22.888 2.818 2.505 1.00 0.00 N ATOM 0 H HIS A 22 18.559 -1.274 1.714 1.00 0.00 H new ATOM 0 HA HIS A 22 19.223 0.533 4.021 1.00 0.00 H new ATOM 0 HB2 HIS A 22 20.977 -1.023 3.182 1.00 0.00 H new ATOM 0 HB3 HIS A 22 20.664 -0.543 1.526 1.00 0.00 H new ATOM 0 HD1 HIS A 22 22.379 0.531 4.675 1.00 0.00 H new ATOM 0 HD2 HIS A 22 21.557 2.158 0.885 1.00 0.00 H new ATOM 0 HE1 HIS A 22 23.780 2.656 4.438 1.00 0.00 H new ATOM 336 N VAL A 23 19.165 1.591 0.904 1.00 0.00 N ATOM 337 CA VAL A 23 18.855 2.820 0.113 1.00 0.00 C ATOM 338 C VAL A 23 17.516 3.423 0.559 1.00 0.00 C ATOM 339 O VAL A 23 17.273 4.603 0.397 1.00 0.00 O ATOM 340 CB VAL A 23 18.783 2.356 -1.340 1.00 0.00 C ATOM 341 CG1 VAL A 23 20.112 1.709 -1.734 1.00 0.00 C ATOM 342 CG2 VAL A 23 17.652 1.336 -1.494 1.00 0.00 C ATOM 0 H VAL A 23 19.545 0.811 0.368 1.00 0.00 H new ATOM 0 HA VAL A 23 19.608 3.596 0.252 1.00 0.00 H new ATOM 0 HB VAL A 23 18.590 3.212 -1.987 1.00 0.00 H new ATOM 0 HG11 VAL A 23 20.062 1.377 -2.771 1.00 0.00 H new ATOM 0 HG12 VAL A 23 20.917 2.435 -1.624 1.00 0.00 H new ATOM 0 HG13 VAL A 23 20.305 0.853 -1.088 1.00 0.00 H new ATOM 0 HG21 VAL A 23 17.600 1.004 -2.531 1.00 0.00 H new ATOM 0 HG22 VAL A 23 17.844 0.479 -0.848 1.00 0.00 H new ATOM 0 HG23 VAL A 23 16.705 1.797 -1.213 1.00 0.00 H new ATOM 352 N LYS A 24 16.646 2.625 1.119 1.00 0.00 N ATOM 353 CA LYS A 24 15.327 3.153 1.575 1.00 0.00 C ATOM 354 C LYS A 24 15.492 4.496 2.295 1.00 0.00 C ATOM 355 O LYS A 24 14.569 5.279 2.363 1.00 0.00 O ATOM 356 CB LYS A 24 14.786 2.094 2.535 1.00 0.00 C ATOM 357 CG LYS A 24 13.321 1.802 2.202 1.00 0.00 C ATOM 358 CD LYS A 24 12.495 1.804 3.490 1.00 0.00 C ATOM 359 CE LYS A 24 11.358 2.820 3.367 1.00 0.00 C ATOM 360 NZ LYS A 24 11.411 3.610 4.629 1.00 0.00 N ATOM 0 H LYS A 24 16.792 1.629 1.281 1.00 0.00 H new ATOM 0 HA LYS A 24 14.653 3.333 0.738 1.00 0.00 H new ATOM 0 HB2 LYS A 24 15.377 1.181 2.456 1.00 0.00 H new ATOM 0 HB3 LYS A 24 14.873 2.442 3.564 1.00 0.00 H new ATOM 0 HG2 LYS A 24 12.938 2.552 1.510 1.00 0.00 H new ATOM 0 HG3 LYS A 24 13.236 0.836 1.704 1.00 0.00 H new ATOM 0 HD2 LYS A 24 12.089 0.809 3.676 1.00 0.00 H new ATOM 0 HD3 LYS A 24 13.129 2.054 4.341 1.00 0.00 H new ATOM 0 HE2 LYS A 24 11.492 3.460 2.495 1.00 0.00 H new ATOM 0 HE3 LYS A 24 10.395 2.323 3.252 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 10.493 3.552 5.114 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 12.154 3.226 5.248 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 11.624 4.604 4.408 1.00 0.00 H new ATOM 374 N ILE A 25 16.650 4.779 2.829 1.00 0.00 N ATOM 375 CA ILE A 25 16.836 6.088 3.523 1.00 0.00 C ATOM 376 C ILE A 25 17.073 7.179 2.484 1.00 0.00 C ATOM 377 O ILE A 25 16.347 8.151 2.409 1.00 0.00 O ATOM 378 CB ILE A 25 18.074 5.931 4.394 1.00 0.00 C ATOM 379 CG1 ILE A 25 18.029 4.594 5.133 1.00 0.00 C ATOM 380 CG2 ILE A 25 18.123 7.072 5.410 1.00 0.00 C ATOM 381 CD1 ILE A 25 19.299 3.808 4.816 1.00 0.00 C ATOM 0 H ILE A 25 17.467 4.169 2.816 1.00 0.00 H new ATOM 0 HA ILE A 25 15.963 6.361 4.116 1.00 0.00 H new ATOM 0 HB ILE A 25 18.962 5.959 3.763 1.00 0.00 H new ATOM 0 HG12 ILE A 25 17.947 4.760 6.207 1.00 0.00 H new ATOM 0 HG13 ILE A 25 17.149 4.026 4.830 1.00 0.00 H new ATOM 0 HG21 ILE A 25 19.008 6.964 6.036 1.00 0.00 H new ATOM 0 HG22 ILE A 25 18.165 8.026 4.884 1.00 0.00 H new ATOM 0 HG23 ILE A 25 17.231 7.041 6.035 1.00 0.00 H new ATOM 0 HD11 ILE A 25 19.275 2.852 5.339 1.00 0.00 H new ATOM 0 HD12 ILE A 25 19.360 3.632 3.742 1.00 0.00 H new ATOM 0 HD13 ILE A 25 20.170 4.378 5.140 1.00 0.00 H new ATOM 393 N HIS A 26 18.076 7.015 1.667 1.00 0.00 N ATOM 394 CA HIS A 26 18.347 8.034 0.617 1.00 0.00 C ATOM 395 C HIS A 26 17.068 8.260 -0.183 1.00 0.00 C ATOM 396 O HIS A 26 16.875 9.287 -0.802 1.00 0.00 O ATOM 397 CB HIS A 26 19.443 7.429 -0.262 1.00 0.00 C ATOM 398 CG HIS A 26 20.532 6.871 0.611 1.00 0.00 C ATOM 399 ND1 HIS A 26 20.747 7.324 1.905 1.00 0.00 N ATOM 400 CD2 HIS A 26 21.467 5.888 0.399 1.00 0.00 C ATOM 401 CE1 HIS A 26 21.773 6.620 2.416 1.00 0.00 C ATOM 402 NE2 HIS A 26 22.249 5.737 1.541 1.00 0.00 N ATOM 0 H HIS A 26 18.717 6.222 1.681 1.00 0.00 H new ATOM 0 HA HIS A 26 18.661 8.996 1.023 1.00 0.00 H new ATOM 0 HB2 HIS A 26 19.027 6.642 -0.891 1.00 0.00 H new ATOM 0 HB3 HIS A 26 19.850 8.189 -0.929 1.00 0.00 H new ATOM 0 HD1 HIS A 26 20.222 8.057 2.382 1.00 0.00 H new ATOM 0 HD2 HIS A 26 21.579 5.320 -0.513 1.00 0.00 H new ATOM 0 HE1 HIS A 26 22.163 6.755 3.414 1.00 0.00 H new ATOM 410 N THR A 27 16.182 7.302 -0.154 1.00 0.00 N ATOM 411 CA THR A 27 14.899 7.446 -0.888 1.00 0.00 C ATOM 412 C THR A 27 13.754 7.612 0.113 1.00 0.00 C ATOM 413 O THR A 27 12.642 7.942 -0.248 1.00 0.00 O ATOM 414 CB THR A 27 14.742 6.154 -1.691 1.00 0.00 C ATOM 415 OG1 THR A 27 13.734 6.332 -2.677 1.00 0.00 O ATOM 416 CG2 THR A 27 14.346 5.013 -0.757 1.00 0.00 C ATOM 0 H THR A 27 16.295 6.422 0.350 1.00 0.00 H new ATOM 0 HA THR A 27 14.886 8.319 -1.541 1.00 0.00 H new ATOM 0 HB THR A 27 15.688 5.911 -2.175 1.00 0.00 H new ATOM 0 HG1 THR A 27 13.633 5.506 -3.194 1.00 0.00 H new ATOM 0 HG21 THR A 27 14.235 4.094 -1.332 1.00 0.00 H new ATOM 0 HG22 THR A 27 15.119 4.877 -0.001 1.00 0.00 H new ATOM 0 HG23 THR A 27 13.401 5.253 -0.270 1.00 0.00 H new ATOM 424 N GLY A 28 14.020 7.384 1.374 1.00 0.00 N ATOM 425 CA GLY A 28 12.946 7.528 2.398 1.00 0.00 C ATOM 426 C GLY A 28 11.857 6.484 2.148 1.00 0.00 C ATOM 427 O GLY A 28 11.703 5.606 2.982 1.00 0.00 O ATOM 428 OXT GLY A 28 11.196 6.579 1.128 1.00 0.00 O ATOM 0 H GLY A 28 14.932 7.105 1.736 1.00 0.00 H new ATOM 0 HA2 GLY A 28 13.363 7.402 3.397 1.00 0.00 H new ATOM 0 HA3 GLY A 28 12.520 8.530 2.355 1.00 0.00 H new TER 432 GLY A 28 HETATM 433 ZN ZN A 29 23.768 4.497 1.895 1.00 0.00 ZN