USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 244 hydrogens (12 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 8 DBB HB3 : A 8 DBB CB : A 13 CYS SG :(H bumps) USER MOD NoAdj-H: A 8 DBB H1 : A 8 DBB N : A 7 LYS C :(H bumps) USER MOD NoAdj-H: A 10 DBB HB3 : A 10 DBB CB : A 32 CYS SG :(H bumps) USER MOD NoAdj-H: A 10 DBB H1 : A 10 DBB N : A 9 LEU C :(H bumps) USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -0.407 K(o=-0.41,f=-3!) USER MOD Single : A 18 SER OG : rot 91:sc= 0.0118 USER MOD Single : A 19 SER OG : rot 112:sc= 0.178 USER MOD Single : A 24 THR OG1 : rot -30:sc= 0.896 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= -0.635 K(o=-0.64,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -22.515 5.493 -3.102 1.00 0.00 N ATOM 2 CA ALA A 1 -23.107 4.751 -4.246 1.00 0.00 C ATOM 3 C ALA A 1 -22.226 4.863 -5.486 1.00 0.00 C ATOM 4 O ALA A 1 -21.868 3.858 -6.098 1.00 0.00 O ATOM 5 CB ALA A 1 -24.505 5.271 -4.544 1.00 0.00 C ATOM 0 H1 ALA A 1 -23.134 5.401 -2.271 1.00 0.00 H new ATOM 0 H2 ALA A 1 -21.578 5.100 -2.881 1.00 0.00 H new ATOM 0 H3 ALA A 1 -22.419 6.498 -3.352 1.00 0.00 H new ATOM 0 HA ALA A 1 -23.172 3.698 -3.971 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -24.927 4.719 -5.384 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -25.138 5.137 -3.667 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -24.453 6.330 -4.795 1.00 0.00 H new ATOM 13 N ASP A 2 -21.880 6.093 -5.850 1.00 0.00 N ATOM 14 CA ASP A 2 -21.041 6.339 -7.017 1.00 0.00 C ATOM 15 C ASP A 2 -20.126 7.537 -6.786 1.00 0.00 C ATOM 16 O ASP A 2 -20.497 8.677 -7.066 1.00 0.00 O ATOM 17 CB ASP A 2 -21.909 6.571 -8.256 1.00 0.00 C ATOM 18 CG ASP A 2 -21.902 5.383 -9.197 1.00 0.00 C ATOM 19 OD1 ASP A 2 -21.652 4.253 -8.725 1.00 0.00 O ATOM 20 OD2 ASP A 2 -22.146 5.581 -10.406 1.00 0.00 O ATOM 0 H ASP A 2 -22.168 6.936 -5.353 1.00 0.00 H new ATOM 0 HA ASP A 2 -20.419 5.459 -7.180 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -22.933 6.779 -7.945 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -21.552 7.453 -8.787 1.00 0.00 H new ATOM 25 N ARG A 3 -18.929 7.271 -6.273 1.00 0.00 N ATOM 26 CA ARG A 3 -17.961 8.328 -6.005 1.00 0.00 C ATOM 27 C ARG A 3 -16.566 7.914 -6.451 1.00 0.00 C ATOM 28 O ARG A 3 -16.007 8.489 -7.386 1.00 0.00 O ATOM 29 CB ARG A 3 -17.950 8.674 -4.514 1.00 0.00 C ATOM 30 CG ARG A 3 -17.551 10.111 -4.226 1.00 0.00 C ATOM 31 CD ARG A 3 -16.891 10.242 -2.863 1.00 0.00 C ATOM 32 NE ARG A 3 -16.339 11.578 -2.648 1.00 0.00 N ATOM 33 CZ ARG A 3 -17.073 12.641 -2.331 1.00 0.00 C ATOM 34 NH1 ARG A 3 -18.389 12.531 -2.193 1.00 0.00 N ATOM 35 NH2 ARG A 3 -16.490 13.819 -2.152 1.00 0.00 N ATOM 0 H ARG A 3 -18.606 6.333 -6.035 1.00 0.00 H new ATOM 0 HA ARG A 3 -18.258 9.209 -6.573 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -18.942 8.491 -4.100 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -17.261 8.004 -3.999 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -16.866 10.462 -4.998 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -18.433 10.750 -4.268 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -17.621 10.022 -2.084 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -16.096 9.502 -2.773 1.00 0.00 H new ATOM 0 HE ARG A 3 -15.331 11.703 -2.747 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -18.842 11.628 -2.330 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -18.946 13.350 -1.950 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -15.479 13.909 -2.257 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -17.052 14.635 -1.909 1.00 0.00 H new ATOM 49 N GLY A 4 -16.006 6.915 -5.782 1.00 0.00 N ATOM 50 CA GLY A 4 -14.680 6.446 -6.130 1.00 0.00 C ATOM 51 C GLY A 4 -13.826 6.160 -4.910 1.00 0.00 C ATOM 52 O GLY A 4 -13.181 7.060 -4.371 1.00 0.00 O ATOM 0 H GLY A 4 -16.446 6.422 -5.005 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -14.765 5.540 -6.731 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -14.185 7.194 -6.749 1.00 0.00 H new ATOM 56 N TRP A 5 -13.820 4.904 -4.474 1.00 0.00 N ATOM 57 CA TRP A 5 -13.039 4.502 -3.311 1.00 0.00 C ATOM 58 C TRP A 5 -11.548 4.710 -3.561 1.00 0.00 C ATOM 59 O TRP A 5 -11.060 4.503 -4.671 1.00 0.00 O ATOM 60 CB TRP A 5 -13.312 3.037 -2.969 1.00 0.00 C ATOM 61 CG TRP A 5 -12.993 2.690 -1.546 1.00 0.00 C ATOM 62 CD1 TRP A 5 -11.767 2.733 -0.947 1.00 0.00 C ATOM 63 CD2 TRP A 5 -13.914 2.246 -0.544 1.00 0.00 C ATOM 64 NE1 TRP A 5 -11.870 2.343 0.365 1.00 0.00 N ATOM 65 CE2 TRP A 5 -13.178 2.039 0.637 1.00 0.00 C ATOM 66 CE3 TRP A 5 -15.291 2.003 -0.531 1.00 0.00 C ATOM 67 CZ2 TRP A 5 -13.772 1.601 1.818 1.00 0.00 C ATOM 68 CZ3 TRP A 5 -15.879 1.569 0.642 1.00 0.00 C ATOM 69 CH2 TRP A 5 -15.120 1.373 1.802 1.00 0.00 C ATOM 0 H TRP A 5 -14.348 4.147 -4.909 1.00 0.00 H new ATOM 0 HA TRP A 5 -13.339 5.125 -2.469 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -14.361 2.815 -3.163 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -12.724 2.401 -3.631 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -10.850 3.030 -1.434 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -11.098 2.288 1.030 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -15.884 2.152 -1.421 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -13.189 1.447 2.714 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -16.942 1.378 0.664 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -15.610 1.035 2.703 1.00 0.00 H new ATOM 80 N ILE A 6 -10.830 5.121 -2.519 1.00 0.00 N ATOM 81 CA ILE A 6 -9.396 5.358 -2.626 1.00 0.00 C ATOM 82 C ILE A 6 -8.605 4.314 -1.846 1.00 0.00 C ATOM 83 O ILE A 6 -8.481 4.400 -0.624 1.00 0.00 O ATOM 84 CB ILE A 6 -9.018 6.761 -2.115 1.00 0.00 C ATOM 85 CG1 ILE A 6 -9.931 7.818 -2.737 1.00 0.00 C ATOM 86 CG2 ILE A 6 -7.559 7.064 -2.426 1.00 0.00 C ATOM 87 CD1 ILE A 6 -9.636 9.225 -2.267 1.00 0.00 C ATOM 0 H ILE A 6 -11.219 5.296 -1.592 1.00 0.00 H new ATOM 0 HA ILE A 6 -9.143 5.285 -3.684 1.00 0.00 H new ATOM 0 HB ILE A 6 -9.151 6.785 -1.033 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -9.833 7.778 -3.822 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -10.967 7.575 -2.502 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -7.308 8.059 -2.059 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -6.922 6.326 -1.939 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -7.401 7.025 -3.504 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -10.322 9.921 -2.750 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -9.763 9.281 -1.186 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -8.610 9.488 -2.526 1.00 0.00 H new ATOM 99 N LYS A 7 -8.069 3.330 -2.560 1.00 0.00 N ATOM 100 CA LYS A 7 -7.287 2.269 -1.938 1.00 0.00 C ATOM 101 C LYS A 7 -5.986 2.039 -2.700 1.00 0.00 C ATOM 102 O LYS A 7 -5.990 1.489 -3.801 1.00 0.00 O ATOM 103 CB LYS A 7 -8.096 0.972 -1.886 1.00 0.00 C ATOM 104 CG LYS A 7 -8.471 0.433 -3.258 1.00 0.00 C ATOM 105 CD LYS A 7 -9.926 -0.007 -3.309 1.00 0.00 C ATOM 106 CE LYS A 7 -10.171 -0.989 -4.444 1.00 0.00 C ATOM 107 NZ LYS A 7 -11.593 -1.427 -4.502 1.00 0.00 N ATOM 0 H LYS A 7 -8.162 3.246 -3.572 1.00 0.00 H new ATOM 0 HA LYS A 7 -7.045 2.578 -0.921 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -7.520 0.216 -1.353 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -9.006 1.144 -1.311 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -8.296 1.201 -4.011 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -7.827 -0.410 -3.507 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -10.201 -0.469 -2.361 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -10.567 0.865 -3.436 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -9.895 -0.525 -5.391 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -9.528 -1.860 -4.316 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -11.719 -2.095 -5.289 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -11.850 -1.892 -3.608 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -12.205 -0.600 -4.650 1.00 0.00 H new HETATM 121 N DBB A 8 -4.874 2.469 -2.112 1.00 0.00 N HETATM 122 CA DBB A 8 -3.569 2.312 -2.743 1.00 0.00 C HETATM 123 C DBB A 8 -2.782 3.622 -2.702 1.00 0.00 C HETATM 124 O DBB A 8 -2.225 4.050 -3.713 1.00 0.00 O HETATM 125 CB DBB A 8 -2.785 1.184 -2.071 1.00 0.00 C HETATM 126 CG DBB A 8 -1.398 1.000 -2.656 1.00 0.00 C HETATM 0 HG3 DBB A 8 -1.479 0.762 -3.717 1.00 0.00 H new HETATM 0 HG2 DBB A 8 -0.826 1.920 -2.534 1.00 0.00 H new HETATM 0 HG1 DBB A 8 -0.890 0.186 -2.139 1.00 0.00 H new HETATM 0 HB2 DBB A 8 -3.342 0.252 -2.170 1.00 0.00 H new HETATM 0 HA DBB A 8 -3.723 2.048 -3.789 1.00 0.00 H new HETATM 0 H DBB A 8 -5.146 3.371 -1.720 1.00 0.00 H new ATOM 133 N LEU A 9 -2.759 4.268 -1.539 1.00 0.00 N ATOM 134 CA LEU A 9 -2.062 5.544 -1.385 1.00 0.00 C ATOM 135 C LEU A 9 -0.592 5.362 -1.006 1.00 0.00 C ATOM 136 O LEU A 9 0.237 6.228 -1.288 1.00 0.00 O ATOM 137 CB LEU A 9 -2.759 6.405 -0.328 1.00 0.00 C ATOM 138 CG LEU A 9 -4.284 6.270 -0.281 1.00 0.00 C ATOM 139 CD1 LEU A 9 -4.695 5.239 0.761 1.00 0.00 C ATOM 140 CD2 LEU A 9 -4.930 7.616 0.016 1.00 0.00 C ATOM 0 H LEU A 9 -3.214 3.931 -0.691 1.00 0.00 H new ATOM 0 HA LEU A 9 -2.096 6.043 -2.353 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.357 6.146 0.651 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -2.508 7.450 -0.510 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.630 5.931 -1.257 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -5.782 5.156 0.781 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -4.261 4.272 0.507 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -4.337 5.550 1.742 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -6.014 7.501 0.046 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -4.578 7.984 0.980 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -4.662 8.328 -0.764 1.00 0.00 H new HETATM 152 N DBB A 10 -0.272 4.249 -0.356 1.00 0.00 N HETATM 153 CA DBB A 10 1.103 3.986 0.065 1.00 0.00 C HETATM 154 C DBB A 10 1.148 3.574 1.534 1.00 0.00 C HETATM 155 O DBB A 10 1.571 2.470 1.873 1.00 0.00 O HETATM 156 CB DBB A 10 1.744 2.909 -0.815 1.00 0.00 C HETATM 157 CG DBB A 10 1.124 1.541 -0.664 1.00 0.00 C HETATM 0 HG3 DBB A 10 1.221 1.210 0.370 1.00 0.00 H new HETATM 0 HG2 DBB A 10 0.069 1.588 -0.933 1.00 0.00 H new HETATM 0 HG1 DBB A 10 1.634 0.836 -1.320 1.00 0.00 H new HETATM 0 HB2 DBB A 10 2.805 2.844 -0.576 1.00 0.00 H new HETATM 0 HA DBB A 10 1.675 4.907 -0.051 1.00 0.00 H new HETATM 0 H DBB A 10 -1.038 4.146 0.310 1.00 0.00 H new ATOM 164 N LYS A 11 0.710 4.476 2.404 1.00 0.00 N ATOM 165 CA LYS A 11 0.696 4.212 3.837 1.00 0.00 C ATOM 166 C LYS A 11 -0.493 3.337 4.226 1.00 0.00 C ATOM 167 O LYS A 11 -0.471 2.670 5.261 1.00 0.00 O ATOM 168 CB LYS A 11 0.653 5.529 4.618 1.00 0.00 C ATOM 169 CG LYS A 11 2.025 6.035 5.034 1.00 0.00 C ATOM 170 CD LYS A 11 2.276 5.816 6.517 1.00 0.00 C ATOM 171 CE LYS A 11 1.979 7.070 7.324 1.00 0.00 C ATOM 172 NZ LYS A 11 1.323 6.754 8.622 1.00 0.00 N ATOM 0 H LYS A 11 0.360 5.397 2.142 1.00 0.00 H new ATOM 0 HA LYS A 11 1.611 3.675 4.088 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.165 6.288 4.007 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.039 5.394 5.509 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.793 5.523 4.455 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.107 7.097 4.803 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.654 4.996 6.875 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.314 5.520 6.672 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.907 7.611 7.509 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.335 7.731 6.744 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.138 7.636 9.141 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.425 6.261 8.446 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.948 6.144 9.187 1.00 0.00 H new ATOM 186 N ASP A 12 -1.535 3.349 3.397 1.00 0.00 N ATOM 187 CA ASP A 12 -2.734 2.561 3.668 1.00 0.00 C ATOM 188 C ASP A 12 -2.747 1.261 2.866 1.00 0.00 C ATOM 189 O ASP A 12 -3.802 0.659 2.668 1.00 0.00 O ATOM 190 CB ASP A 12 -3.985 3.384 3.348 1.00 0.00 C ATOM 191 CG ASP A 12 -4.875 3.579 4.561 1.00 0.00 C ATOM 192 OD1 ASP A 12 -5.169 2.577 5.248 1.00 0.00 O ATOM 193 OD2 ASP A 12 -5.278 4.732 4.823 1.00 0.00 O ATOM 0 H ASP A 12 -1.573 3.894 2.535 1.00 0.00 H new ATOM 0 HA ASP A 12 -2.729 2.301 4.726 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -3.686 4.358 2.960 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -4.552 2.887 2.561 1.00 0.00 H new ATOM 198 N CYS A 13 -1.576 0.826 2.409 1.00 0.00 N ATOM 199 CA CYS A 13 -1.474 -0.410 1.637 1.00 0.00 C ATOM 200 C CYS A 13 -0.137 -1.102 1.884 1.00 0.00 C ATOM 201 O CYS A 13 0.843 -0.839 1.189 1.00 0.00 O ATOM 202 CB CYS A 13 -1.639 -0.143 0.135 1.00 0.00 C ATOM 203 SG CYS A 13 -2.499 1.411 -0.285 1.00 0.00 S ATOM 0 H CYS A 13 -0.689 1.307 2.558 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.280 -1.064 1.970 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.652 -0.130 -0.327 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.187 -0.975 -0.308 1.00 0.00 H new ATOM 208 N PRO A 14 -0.077 -2.003 2.880 1.00 0.00 N ATOM 209 CA PRO A 14 1.137 -2.733 3.217 1.00 0.00 C ATOM 210 C PRO A 14 1.294 -4.006 2.387 1.00 0.00 C ATOM 211 O PRO A 14 1.693 -5.050 2.904 1.00 0.00 O ATOM 212 CB PRO A 14 0.944 -3.081 4.703 1.00 0.00 C ATOM 213 CG PRO A 14 -0.469 -2.702 5.051 1.00 0.00 C ATOM 214 CD PRO A 14 -1.178 -2.383 3.763 1.00 0.00 C ATOM 0 HA PRO A 14 2.035 -2.148 3.017 1.00 0.00 H new ATOM 0 HB2 PRO A 14 1.115 -4.143 4.878 1.00 0.00 H new ATOM 0 HB3 PRO A 14 1.656 -2.537 5.324 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -0.968 -3.519 5.572 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -0.482 -1.842 5.720 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -1.728 -3.242 3.379 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -1.897 -1.573 3.886 1.00 0.00 H new ATOM 222 N ASN A 15 0.978 -3.912 1.097 1.00 0.00 N ATOM 223 CA ASN A 15 1.083 -5.055 0.192 1.00 0.00 C ATOM 224 C ASN A 15 0.523 -4.716 -1.190 1.00 0.00 C ATOM 225 O ASN A 15 0.928 -5.305 -2.192 1.00 0.00 O ATOM 226 CB ASN A 15 0.342 -6.268 0.765 1.00 0.00 C ATOM 227 CG ASN A 15 1.182 -7.531 0.728 1.00 0.00 C ATOM 228 OD1 ASN A 15 2.361 -7.496 0.377 1.00 0.00 O ATOM 229 ND2 ASN A 15 0.575 -8.656 1.091 1.00 0.00 N ATOM 0 H ASN A 15 0.647 -3.055 0.654 1.00 0.00 H new ATOM 0 HA ASN A 15 2.141 -5.298 0.090 1.00 0.00 H new ATOM 0 HB2 ASN A 15 0.051 -6.059 1.794 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -0.576 -6.429 0.200 1.00 0.00 H new ATOM 0 HD21 ASN A 15 1.089 -9.537 1.086 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -0.405 -8.638 1.375 1.00 0.00 H new ATOM 236 N VAL A 16 -0.415 -3.768 -1.233 1.00 0.00 N ATOM 237 CA VAL A 16 -1.042 -3.350 -2.486 1.00 0.00 C ATOM 238 C VAL A 16 -2.094 -4.360 -2.931 1.00 0.00 C ATOM 239 O VAL A 16 -1.861 -5.568 -2.903 1.00 0.00 O ATOM 240 CB VAL A 16 -0.007 -3.161 -3.616 1.00 0.00 C ATOM 241 CG1 VAL A 16 -0.659 -2.538 -4.843 1.00 0.00 C ATOM 242 CG2 VAL A 16 1.162 -2.312 -3.135 1.00 0.00 C ATOM 0 H VAL A 16 -0.758 -3.274 -0.409 1.00 0.00 H new ATOM 0 HA VAL A 16 -1.518 -2.389 -2.292 1.00 0.00 H new ATOM 0 HB VAL A 16 0.377 -4.142 -3.897 1.00 0.00 H new ATOM 0 HG11 VAL A 16 0.087 -2.413 -5.628 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -1.457 -3.189 -5.201 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -1.075 -1.565 -4.580 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.881 -2.190 -3.945 1.00 0.00 H new ATOM 0 HG22 VAL A 16 0.797 -1.333 -2.823 1.00 0.00 H new ATOM 0 HG23 VAL A 16 1.646 -2.804 -2.292 1.00 0.00 H new ATOM 252 N ILE A 17 -3.256 -3.855 -3.338 1.00 0.00 N ATOM 253 CA ILE A 17 -4.350 -4.712 -3.783 1.00 0.00 C ATOM 254 C ILE A 17 -4.287 -4.967 -5.288 1.00 0.00 C ATOM 255 O ILE A 17 -5.272 -5.387 -5.896 1.00 0.00 O ATOM 256 CB ILE A 17 -5.719 -4.094 -3.439 1.00 0.00 C ATOM 257 CG1 ILE A 17 -5.729 -3.591 -1.993 1.00 0.00 C ATOM 258 CG2 ILE A 17 -6.834 -5.107 -3.662 1.00 0.00 C ATOM 259 CD1 ILE A 17 -6.911 -2.702 -1.669 1.00 0.00 C ATOM 0 H ILE A 17 -3.464 -2.857 -3.369 1.00 0.00 H new ATOM 0 HA ILE A 17 -4.238 -5.659 -3.256 1.00 0.00 H new ATOM 0 HB ILE A 17 -5.891 -3.245 -4.101 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -5.734 -4.448 -1.319 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -4.808 -3.040 -1.802 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -7.793 -4.653 -3.414 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -6.839 -5.418 -4.707 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -6.669 -5.976 -3.025 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -6.852 -2.383 -0.628 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -6.896 -1.826 -2.318 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -7.837 -3.255 -1.827 1.00 0.00 H new ATOM 271 N SER A 18 -3.126 -4.714 -5.885 1.00 0.00 N ATOM 272 CA SER A 18 -2.942 -4.919 -7.316 1.00 0.00 C ATOM 273 C SER A 18 -1.512 -5.352 -7.620 1.00 0.00 C ATOM 274 O SER A 18 -0.611 -5.178 -6.798 1.00 0.00 O ATOM 275 CB SER A 18 -3.273 -3.638 -8.083 1.00 0.00 C ATOM 276 OG SER A 18 -2.769 -2.497 -7.413 1.00 0.00 O ATOM 0 H SER A 18 -2.299 -4.367 -5.399 1.00 0.00 H new ATOM 0 HA SER A 18 -3.620 -5.710 -7.636 1.00 0.00 H new ATOM 0 HB2 SER A 18 -2.849 -3.691 -9.086 1.00 0.00 H new ATOM 0 HB3 SER A 18 -4.353 -3.548 -8.198 1.00 0.00 H new ATOM 0 HG SER A 18 -1.867 -2.297 -7.741 1.00 0.00 H new ATOM 282 N SER A 19 -1.307 -5.918 -8.806 1.00 0.00 N ATOM 283 CA SER A 19 0.016 -6.374 -9.216 1.00 0.00 C ATOM 284 C SER A 19 1.018 -5.227 -9.189 1.00 0.00 C ATOM 285 O SER A 19 1.869 -5.147 -8.303 1.00 0.00 O ATOM 286 CB SER A 19 -0.042 -6.982 -10.619 1.00 0.00 C ATOM 287 OG SER A 19 -0.522 -6.040 -11.564 1.00 0.00 O ATOM 0 H SER A 19 -2.040 -6.071 -9.499 1.00 0.00 H new ATOM 0 HA SER A 19 0.344 -7.137 -8.510 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.951 -7.323 -10.912 1.00 0.00 H new ATOM 0 HB3 SER A 19 -0.690 -7.858 -10.613 1.00 0.00 H new ATOM 0 HG SER A 19 0.201 -5.796 -12.179 1.00 0.00 H new ATOM 293 N ILE A 20 0.907 -4.342 -10.169 1.00 0.00 N ATOM 294 CA ILE A 20 1.782 -3.200 -10.279 1.00 0.00 C ATOM 295 C ILE A 20 1.235 -2.027 -9.468 1.00 0.00 C ATOM 296 O ILE A 20 0.225 -2.155 -8.776 1.00 0.00 O ATOM 297 CB ILE A 20 1.956 -2.807 -11.769 1.00 0.00 C ATOM 298 CG1 ILE A 20 3.431 -2.542 -12.070 1.00 0.00 C ATOM 299 CG2 ILE A 20 1.093 -1.605 -12.146 1.00 0.00 C ATOM 300 CD1 ILE A 20 3.681 -1.915 -13.427 1.00 0.00 C ATOM 0 H ILE A 20 0.205 -4.402 -10.907 1.00 0.00 H new ATOM 0 HA ILE A 20 2.759 -3.464 -9.874 1.00 0.00 H new ATOM 0 HB ILE A 20 1.616 -3.643 -12.380 1.00 0.00 H new ATOM 0 HG12 ILE A 20 3.837 -1.887 -11.299 1.00 0.00 H new ATOM 0 HG13 ILE A 20 3.978 -3.483 -12.010 1.00 0.00 H new ATOM 0 HG21 ILE A 20 1.245 -1.363 -13.198 1.00 0.00 H new ATOM 0 HG22 ILE A 20 0.043 -1.844 -11.977 1.00 0.00 H new ATOM 0 HG23 ILE A 20 1.374 -0.749 -11.533 1.00 0.00 H new ATOM 0 HD11 ILE A 20 4.751 -1.759 -13.564 1.00 0.00 H new ATOM 0 HD12 ILE A 20 3.308 -2.577 -14.208 1.00 0.00 H new ATOM 0 HD13 ILE A 20 3.164 -0.957 -13.486 1.00 0.00 H new ATOM 312 N CYS A 21 1.901 -0.889 -9.569 1.00 0.00 N ATOM 313 CA CYS A 21 1.477 0.311 -8.856 1.00 0.00 C ATOM 314 C CYS A 21 1.452 1.511 -9.791 1.00 0.00 C ATOM 315 O CYS A 21 0.499 2.290 -9.802 1.00 0.00 O ATOM 316 CB CYS A 21 2.393 0.607 -7.664 1.00 0.00 C ATOM 317 SG CYS A 21 1.875 -0.194 -6.114 1.00 0.00 S ATOM 0 H CYS A 21 2.739 -0.768 -10.138 1.00 0.00 H new ATOM 0 HA CYS A 21 0.470 0.127 -8.480 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.405 0.283 -7.908 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.432 1.685 -7.508 1.00 0.00 H new ATOM 322 N ALA A 22 2.514 1.648 -10.570 1.00 0.00 N ATOM 323 CA ALA A 22 2.637 2.751 -11.517 1.00 0.00 C ATOM 324 C ALA A 22 3.285 2.292 -12.816 1.00 0.00 C ATOM 325 O ALA A 22 3.561 1.107 -13.001 1.00 0.00 O ATOM 326 CB ALA A 22 3.433 3.890 -10.900 1.00 0.00 C ATOM 0 H ALA A 22 3.308 1.007 -10.566 1.00 0.00 H new ATOM 0 HA ALA A 22 1.634 3.109 -11.751 1.00 0.00 H new ATOM 0 HB1 ALA A 22 3.517 4.706 -11.618 1.00 0.00 H new ATOM 0 HB2 ALA A 22 2.924 4.246 -10.004 1.00 0.00 H new ATOM 0 HB3 ALA A 22 4.429 3.536 -10.635 1.00 0.00 H new ATOM 332 N GLY A 23 3.521 3.240 -13.716 1.00 0.00 N ATOM 333 CA GLY A 23 4.129 2.915 -14.991 1.00 0.00 C ATOM 334 C GLY A 23 5.549 2.404 -14.847 1.00 0.00 C ATOM 335 O GLY A 23 5.809 1.483 -14.074 1.00 0.00 O ATOM 0 H GLY A 23 3.302 4.227 -13.585 1.00 0.00 H new ATOM 0 HA2 GLY A 23 3.525 2.161 -15.496 1.00 0.00 H new ATOM 0 HA3 GLY A 23 4.128 3.801 -15.626 1.00 0.00 H new ATOM 339 N THR A 24 6.468 3.005 -15.596 1.00 0.00 N ATOM 340 CA THR A 24 7.873 2.611 -15.554 1.00 0.00 C ATOM 341 C THR A 24 8.045 1.157 -15.986 1.00 0.00 C ATOM 342 O THR A 24 7.130 0.345 -15.845 1.00 0.00 O ATOM 343 CB THR A 24 8.451 2.814 -14.149 1.00 0.00 C ATOM 344 OG1 THR A 24 8.221 1.675 -13.336 1.00 0.00 O ATOM 345 CG2 THR A 24 7.880 4.016 -13.427 1.00 0.00 C ATOM 0 H THR A 24 6.265 3.769 -16.241 1.00 0.00 H new ATOM 0 HA THR A 24 8.419 3.246 -16.252 1.00 0.00 H new ATOM 0 HB THR A 24 9.517 2.979 -14.304 1.00 0.00 H new ATOM 0 HG1 THR A 24 7.389 1.238 -13.614 1.00 0.00 H new ATOM 0 HG21 THR A 24 8.335 4.097 -12.440 1.00 0.00 H new ATOM 0 HG22 THR A 24 8.092 4.919 -14.000 1.00 0.00 H new ATOM 0 HG23 THR A 24 6.802 3.898 -13.321 1.00 0.00 H new ATOM 353 N ILE A 25 9.223 0.836 -16.513 1.00 0.00 N ATOM 354 CA ILE A 25 9.515 -0.518 -16.967 1.00 0.00 C ATOM 355 C ILE A 25 10.530 -1.198 -16.054 1.00 0.00 C ATOM 356 O ILE A 25 10.489 -2.413 -15.862 1.00 0.00 O ATOM 357 CB ILE A 25 10.056 -0.524 -18.410 1.00 0.00 C ATOM 358 CG1 ILE A 25 9.160 0.321 -19.320 1.00 0.00 C ATOM 359 CG2 ILE A 25 10.161 -1.949 -18.932 1.00 0.00 C ATOM 360 CD1 ILE A 25 9.890 1.463 -19.995 1.00 0.00 C ATOM 0 H ILE A 25 9.991 1.496 -16.636 1.00 0.00 H new ATOM 0 HA ILE A 25 8.575 -1.070 -16.937 1.00 0.00 H new ATOM 0 HB ILE A 25 11.054 -0.086 -18.409 1.00 0.00 H new ATOM 0 HG12 ILE A 25 8.722 -0.322 -20.084 1.00 0.00 H new ATOM 0 HG13 ILE A 25 8.336 0.724 -18.732 1.00 0.00 H new ATOM 0 HG21 ILE A 25 10.545 -1.935 -19.952 1.00 0.00 H new ATOM 0 HG22 ILE A 25 10.838 -2.520 -18.297 1.00 0.00 H new ATOM 0 HG23 ILE A 25 9.175 -2.414 -18.921 1.00 0.00 H new ATOM 0 HD11 ILE A 25 9.194 2.019 -20.624 1.00 0.00 H new ATOM 0 HD12 ILE A 25 10.305 2.128 -19.237 1.00 0.00 H new ATOM 0 HD13 ILE A 25 10.697 1.066 -20.610 1.00 0.00 H new ATOM 372 N ILE A 26 11.438 -0.407 -15.492 1.00 0.00 N ATOM 373 CA ILE A 26 12.462 -0.933 -14.597 1.00 0.00 C ATOM 374 C ILE A 26 11.834 -1.664 -13.416 1.00 0.00 C ATOM 375 O ILE A 26 12.136 -2.830 -13.160 1.00 0.00 O ATOM 376 CB ILE A 26 13.377 0.187 -14.067 1.00 0.00 C ATOM 377 CG1 ILE A 26 13.902 1.041 -15.225 1.00 0.00 C ATOM 378 CG2 ILE A 26 14.531 -0.401 -13.268 1.00 0.00 C ATOM 379 CD1 ILE A 26 13.796 2.530 -14.975 1.00 0.00 C ATOM 0 H ILE A 26 11.485 0.601 -15.641 1.00 0.00 H new ATOM 0 HA ILE A 26 13.061 -1.634 -15.179 1.00 0.00 H new ATOM 0 HB ILE A 26 12.793 0.827 -13.405 1.00 0.00 H new ATOM 0 HG12 ILE A 26 14.945 0.785 -15.410 1.00 0.00 H new ATOM 0 HG13 ILE A 26 13.347 0.792 -16.130 1.00 0.00 H new ATOM 0 HG21 ILE A 26 15.167 0.404 -12.901 1.00 0.00 H new ATOM 0 HG22 ILE A 26 14.138 -0.966 -12.423 1.00 0.00 H new ATOM 0 HG23 ILE A 26 15.116 -1.063 -13.907 1.00 0.00 H new ATOM 0 HD11 ILE A 26 14.186 3.072 -15.836 1.00 0.00 H new ATOM 0 HD12 ILE A 26 12.751 2.799 -14.819 1.00 0.00 H new ATOM 0 HD13 ILE A 26 14.374 2.792 -14.089 1.00 0.00 H new ATOM 391 N THR A 27 10.954 -0.970 -12.702 1.00 0.00 N ATOM 392 CA THR A 27 10.276 -1.549 -11.548 1.00 0.00 C ATOM 393 C THR A 27 8.766 -1.571 -11.767 1.00 0.00 C ATOM 394 O THR A 27 8.247 -0.874 -12.639 1.00 0.00 O ATOM 395 CB THR A 27 10.610 -0.754 -10.284 1.00 0.00 C ATOM 396 OG1 THR A 27 11.010 0.565 -10.611 1.00 0.00 O ATOM 397 CG2 THR A 27 11.715 -1.379 -9.459 1.00 0.00 C ATOM 0 H THR A 27 10.693 -0.004 -12.903 1.00 0.00 H new ATOM 0 HA THR A 27 10.624 -2.574 -11.424 1.00 0.00 H new ATOM 0 HB THR A 27 9.694 -0.753 -9.693 1.00 0.00 H new ATOM 0 HG1 THR A 27 11.217 1.057 -9.789 1.00 0.00 H new ATOM 0 HG21 THR A 27 11.902 -0.766 -8.578 1.00 0.00 H new ATOM 0 HG22 THR A 27 11.415 -2.380 -9.148 1.00 0.00 H new ATOM 0 HG23 THR A 27 12.624 -1.442 -10.057 1.00 0.00 H new ATOM 405 N ALA A 28 8.066 -2.372 -10.972 1.00 0.00 N ATOM 406 CA ALA A 28 6.618 -2.479 -11.084 1.00 0.00 C ATOM 407 C ALA A 28 5.926 -1.654 -10.007 1.00 0.00 C ATOM 408 O ALA A 28 5.301 -0.633 -10.297 1.00 0.00 O ATOM 409 CB ALA A 28 6.187 -3.935 -10.995 1.00 0.00 C ATOM 0 H ALA A 28 8.478 -2.956 -10.244 1.00 0.00 H new ATOM 0 HA ALA A 28 6.322 -2.084 -12.056 1.00 0.00 H new ATOM 0 HB1 ALA A 28 5.102 -3.999 -11.080 1.00 0.00 H new ATOM 0 HB2 ALA A 28 6.649 -4.501 -11.804 1.00 0.00 H new ATOM 0 HB3 ALA A 28 6.501 -4.349 -10.037 1.00 0.00 H new ATOM 415 N CYS A 29 6.043 -2.101 -8.766 1.00 0.00 N ATOM 416 CA CYS A 29 5.429 -1.401 -7.644 1.00 0.00 C ATOM 417 C CYS A 29 6.288 -1.518 -6.389 1.00 0.00 C ATOM 418 O CYS A 29 6.197 -2.494 -5.646 1.00 0.00 O ATOM 419 CB CYS A 29 4.018 -1.944 -7.387 1.00 0.00 C ATOM 420 SG CYS A 29 3.337 -1.552 -5.740 1.00 0.00 S ATOM 0 H CYS A 29 6.556 -2.944 -8.509 1.00 0.00 H new ATOM 0 HA CYS A 29 5.355 -0.344 -7.900 1.00 0.00 H new ATOM 0 HB2 CYS A 29 3.346 -1.545 -8.147 1.00 0.00 H new ATOM 0 HB3 CYS A 29 4.032 -3.027 -7.511 1.00 0.00 H new ATOM 425 N LYS A 30 7.115 -0.505 -6.163 1.00 0.00 N ATOM 426 CA LYS A 30 7.990 -0.474 -4.996 1.00 0.00 C ATOM 427 C LYS A 30 7.537 0.598 -4.010 1.00 0.00 C ATOM 428 O LYS A 30 7.722 0.465 -2.800 1.00 0.00 O ATOM 429 CB LYS A 30 9.438 -0.214 -5.420 1.00 0.00 C ATOM 430 CG LYS A 30 10.430 -0.278 -4.270 1.00 0.00 C ATOM 431 CD LYS A 30 10.766 1.110 -3.746 1.00 0.00 C ATOM 432 CE LYS A 30 12.168 1.160 -3.160 1.00 0.00 C ATOM 433 NZ LYS A 30 13.182 1.547 -4.179 1.00 0.00 N ATOM 0 H LYS A 30 7.199 0.308 -6.773 1.00 0.00 H new ATOM 0 HA LYS A 30 7.934 -1.445 -4.505 1.00 0.00 H new ATOM 0 HB2 LYS A 30 9.723 -0.946 -6.176 1.00 0.00 H new ATOM 0 HB3 LYS A 30 9.500 0.769 -5.888 1.00 0.00 H new ATOM 0 HG2 LYS A 30 10.015 -0.882 -3.463 1.00 0.00 H new ATOM 0 HG3 LYS A 30 11.342 -0.773 -4.602 1.00 0.00 H new ATOM 0 HD2 LYS A 30 10.683 1.836 -4.555 1.00 0.00 H new ATOM 0 HD3 LYS A 30 10.042 1.398 -2.984 1.00 0.00 H new ATOM 0 HE2 LYS A 30 12.192 1.873 -2.335 1.00 0.00 H new ATOM 0 HE3 LYS A 30 12.423 0.185 -2.746 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 14.124 1.570 -3.740 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 13.178 0.853 -4.954 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 12.953 2.489 -4.556 1.00 0.00 H new ATOM 447 N ASN A 31 6.942 1.662 -4.540 1.00 0.00 N ATOM 448 CA ASN A 31 6.457 2.763 -3.717 1.00 0.00 C ATOM 449 C ASN A 31 5.109 3.262 -4.223 1.00 0.00 C ATOM 450 O ASN A 31 4.546 2.710 -5.167 1.00 0.00 O ATOM 451 CB ASN A 31 7.471 3.909 -3.713 1.00 0.00 C ATOM 452 CG ASN A 31 8.525 3.745 -2.635 1.00 0.00 C ATOM 453 OD1 ASN A 31 9.723 3.797 -2.910 1.00 0.00 O ATOM 454 ND2 ASN A 31 8.082 3.546 -1.399 1.00 0.00 N ATOM 0 H ASN A 31 6.784 1.785 -5.540 1.00 0.00 H new ATOM 0 HA ASN A 31 6.331 2.397 -2.698 1.00 0.00 H new ATOM 0 HB2 ASN A 31 7.957 3.964 -4.687 1.00 0.00 H new ATOM 0 HB3 ASN A 31 6.947 4.853 -3.565 1.00 0.00 H new ATOM 0 HD21 ASN A 31 8.745 3.429 -0.632 1.00 0.00 H new ATOM 0 HD22 ASN A 31 7.079 3.510 -1.216 1.00 0.00 H new ATOM 461 N CYS A 32 4.596 4.306 -3.583 1.00 0.00 N ATOM 462 CA CYS A 32 3.310 4.877 -3.963 1.00 0.00 C ATOM 463 C CYS A 32 3.465 6.329 -4.409 1.00 0.00 C ATOM 464 O CYS A 32 2.786 6.780 -5.331 1.00 0.00 O ATOM 465 CB CYS A 32 2.333 4.789 -2.792 1.00 0.00 C ATOM 466 SG CYS A 32 1.540 3.165 -2.606 1.00 0.00 S ATOM 0 H CYS A 32 5.051 4.774 -2.799 1.00 0.00 H new ATOM 0 HA CYS A 32 2.917 4.304 -4.803 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.864 5.029 -1.871 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.560 5.546 -2.921 1.00 0.00 H new ATOM 471 N ALA A 33 4.361 7.055 -3.748 1.00 0.00 N ATOM 472 CA ALA A 33 4.604 8.453 -4.079 1.00 0.00 C ATOM 473 C ALA A 33 5.825 8.601 -4.979 1.00 0.00 C ATOM 474 O ALA A 33 5.682 9.171 -6.082 1.00 0.00 O ATOM 475 CB ALA A 33 4.780 9.273 -2.809 1.00 0.00 C ATOM 476 OXT ALA A 33 6.916 8.145 -4.575 1.00 0.00 O ATOM 0 H ALA A 33 4.930 6.698 -2.981 1.00 0.00 H new ATOM 0 HA ALA A 33 3.737 8.827 -4.624 1.00 0.00 H new ATOM 0 HB1 ALA A 33 4.961 10.315 -3.071 1.00 0.00 H new ATOM 0 HB2 ALA A 33 3.877 9.203 -2.202 1.00 0.00 H new ATOM 0 HB3 ALA A 33 5.628 8.889 -2.243 1.00 0.00 H new TER 482 ALA A 33