USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, rem=0, adj=5 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+ 167:sc= -0.0193 (180deg=-0.198) 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=-0.00467 K(o=-0.0047,f=-0.76) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 41:sc= 0.447 USER MOD Single : A 24 THR OG1 : rot 180:sc= -0.239 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0.0557 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= -1.23 K(o=-1.2,f=-2.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -8.519 -0.398 -10.101 1.00 0.00 N ATOM 2 CA ALA A 1 -9.866 -1.021 -10.175 1.00 0.00 C ATOM 3 C ALA A 1 -10.136 -1.891 -8.952 1.00 0.00 C ATOM 4 O ALA A 1 -10.854 -2.887 -9.032 1.00 0.00 O ATOM 5 CB ALA A 1 -9.996 -1.846 -11.447 1.00 0.00 C ATOM 0 H1 ALA A 1 -8.271 0.003 -11.028 1.00 0.00 H new ATOM 0 H2 ALA A 1 -8.525 0.358 -9.387 1.00 0.00 H new ATOM 0 H3 ALA A 1 -7.817 -1.119 -9.837 1.00 0.00 H new ATOM 0 HA ALA A 1 -10.608 -0.222 -10.193 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -10.988 -2.297 -11.489 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -9.854 -1.202 -12.315 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -9.240 -2.631 -11.450 1.00 0.00 H new ATOM 13 N ASP A 2 -9.553 -1.508 -7.820 1.00 0.00 N ATOM 14 CA ASP A 2 -9.731 -2.254 -6.579 1.00 0.00 C ATOM 15 C ASP A 2 -11.072 -1.923 -5.933 1.00 0.00 C ATOM 16 O ASP A 2 -11.479 -0.763 -5.882 1.00 0.00 O ATOM 17 CB ASP A 2 -8.593 -1.942 -5.606 1.00 0.00 C ATOM 18 CG ASP A 2 -7.258 -2.477 -6.086 1.00 0.00 C ATOM 19 OD1 ASP A 2 -7.092 -3.714 -6.121 1.00 0.00 O ATOM 20 OD2 ASP A 2 -6.379 -1.658 -6.428 1.00 0.00 O ATOM 0 H ASP A 2 -8.954 -0.687 -7.737 1.00 0.00 H new ATOM 0 HA ASP A 2 -9.716 -3.317 -6.818 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -8.521 -0.863 -5.470 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -8.824 -2.372 -4.631 1.00 0.00 H new ATOM 25 N ARG A 3 -11.756 -2.952 -5.442 1.00 0.00 N ATOM 26 CA ARG A 3 -13.053 -2.772 -4.799 1.00 0.00 C ATOM 27 C ARG A 3 -13.063 -3.401 -3.410 1.00 0.00 C ATOM 28 O ARG A 3 -12.763 -4.585 -3.252 1.00 0.00 O ATOM 29 CB ARG A 3 -14.160 -3.385 -5.658 1.00 0.00 C ATOM 30 CG ARG A 3 -15.552 -3.209 -5.072 1.00 0.00 C ATOM 31 CD ARG A 3 -16.392 -4.464 -5.242 1.00 0.00 C ATOM 32 NE ARG A 3 -16.281 -5.357 -4.092 1.00 0.00 N ATOM 33 CZ ARG A 3 -16.614 -6.646 -4.118 1.00 0.00 C ATOM 34 NH1 ARG A 3 -17.081 -7.195 -5.234 1.00 0.00 N ATOM 35 NH2 ARG A 3 -16.480 -7.388 -3.027 1.00 0.00 N ATOM 0 H ARG A 3 -11.434 -3.919 -5.477 1.00 0.00 H new ATOM 0 HA ARG A 3 -13.234 -1.702 -4.695 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -14.132 -2.932 -6.649 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -13.961 -4.449 -5.788 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -15.473 -2.964 -4.013 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -16.049 -2.369 -5.558 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -17.436 -4.185 -5.385 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -16.077 -4.992 -6.142 1.00 0.00 H new ATOM 0 HE ARG A 3 -15.927 -4.970 -3.217 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -17.186 -6.629 -6.076 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -17.335 -8.183 -5.249 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -16.122 -6.971 -2.168 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -16.735 -8.375 -3.047 1.00 0.00 H new ATOM 49 N GLY A 4 -13.412 -2.602 -2.407 1.00 0.00 N ATOM 50 CA GLY A 4 -13.456 -3.099 -1.044 1.00 0.00 C ATOM 51 C GLY A 4 -12.469 -2.391 -0.136 1.00 0.00 C ATOM 52 O GLY A 4 -12.852 -1.835 0.893 1.00 0.00 O ATOM 0 H GLY A 4 -13.665 -1.620 -2.513 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -14.464 -2.974 -0.648 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -13.243 -4.168 -1.043 1.00 0.00 H new ATOM 56 N TRP A 5 -11.197 -2.413 -0.517 1.00 0.00 N ATOM 57 CA TRP A 5 -10.152 -1.768 0.270 1.00 0.00 C ATOM 58 C TRP A 5 -9.354 -0.785 -0.581 1.00 0.00 C ATOM 59 O TRP A 5 -9.668 -0.565 -1.751 1.00 0.00 O ATOM 60 CB TRP A 5 -9.215 -2.819 0.871 1.00 0.00 C ATOM 61 CG TRP A 5 -8.550 -3.680 -0.159 1.00 0.00 C ATOM 62 CD1 TRP A 5 -7.304 -3.508 -0.691 1.00 0.00 C ATOM 63 CD2 TRP A 5 -9.097 -4.847 -0.784 1.00 0.00 C ATOM 64 NE1 TRP A 5 -7.042 -4.498 -1.607 1.00 0.00 N ATOM 65 CE2 TRP A 5 -8.127 -5.332 -1.682 1.00 0.00 C ATOM 66 CE3 TRP A 5 -10.311 -5.530 -0.670 1.00 0.00 C ATOM 67 CZ2 TRP A 5 -8.335 -6.467 -2.461 1.00 0.00 C ATOM 68 CZ3 TRP A 5 -10.516 -6.657 -1.444 1.00 0.00 C ATOM 69 CH2 TRP A 5 -9.533 -7.116 -2.329 1.00 0.00 C ATOM 0 H TRP A 5 -10.864 -2.870 -1.366 1.00 0.00 H new ATOM 0 HA TRP A 5 -10.631 -1.214 1.077 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -8.450 -2.317 1.463 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -9.782 -3.453 1.553 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -6.624 -2.711 -0.430 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -6.180 -4.596 -2.144 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -11.075 -5.184 0.010 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -7.578 -6.823 -3.145 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -11.450 -7.193 -1.365 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -9.724 -8.000 -2.919 1.00 0.00 H new ATOM 80 N ILE A 6 -8.322 -0.198 0.015 1.00 0.00 N ATOM 81 CA ILE A 6 -7.478 0.763 -0.687 1.00 0.00 C ATOM 82 C ILE A 6 -6.804 0.121 -1.896 1.00 0.00 C ATOM 83 O ILE A 6 -6.707 -1.103 -1.987 1.00 0.00 O ATOM 84 CB ILE A 6 -6.395 1.344 0.243 1.00 0.00 C ATOM 85 CG1 ILE A 6 -6.998 1.721 1.601 1.00 0.00 C ATOM 86 CG2 ILE A 6 -5.735 2.552 -0.405 1.00 0.00 C ATOM 87 CD1 ILE A 6 -6.470 0.886 2.748 1.00 0.00 C ATOM 0 H ILE A 6 -8.049 -0.371 0.983 1.00 0.00 H new ATOM 0 HA ILE A 6 -8.129 1.570 -1.023 1.00 0.00 H new ATOM 0 HB ILE A 6 -5.634 0.582 0.408 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -6.792 2.772 1.802 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -8.081 1.612 1.551 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -4.972 2.952 0.263 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -5.273 2.253 -1.346 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -6.487 3.318 -0.597 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -6.939 1.207 3.678 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -6.700 -0.164 2.569 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -5.390 1.013 2.824 1.00 0.00 H new ATOM 99 N LYS A 7 -6.342 0.953 -2.824 1.00 0.00 N ATOM 100 CA LYS A 7 -5.680 0.463 -4.028 1.00 0.00 C ATOM 101 C LYS A 7 -4.173 0.701 -3.964 1.00 0.00 C ATOM 102 O LYS A 7 -3.387 -0.110 -4.455 1.00 0.00 O ATOM 103 CB LYS A 7 -6.264 1.141 -5.271 1.00 0.00 C ATOM 104 CG LYS A 7 -6.310 2.658 -5.175 1.00 0.00 C ATOM 105 CD LYS A 7 -7.740 3.175 -5.158 1.00 0.00 C ATOM 106 CE LYS A 7 -7.784 4.696 -5.137 1.00 0.00 C ATOM 107 NZ LYS A 7 -8.702 5.210 -4.083 1.00 0.00 N ATOM 0 H LYS A 7 -6.414 1.969 -2.766 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.854 -0.611 -4.092 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -5.671 0.859 -6.141 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -7.274 0.766 -5.438 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.795 2.982 -4.271 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.775 3.093 -6.019 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -8.271 2.807 -6.036 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -8.259 2.783 -4.283 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -6.781 5.086 -4.966 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -8.107 5.063 -6.111 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -8.704 6.250 -4.101 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -9.665 4.859 -4.260 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -8.379 4.881 -3.151 1.00 0.00 H new HETATM 121 N DBB A 8 -3.777 1.815 -3.357 1.00 0.00 N HETATM 122 CA DBB A 8 -2.363 2.154 -3.232 1.00 0.00 C HETATM 123 C DBB A 8 -2.183 3.645 -2.949 1.00 0.00 C HETATM 124 O DBB A 8 -1.330 4.301 -3.546 1.00 0.00 O HETATM 125 CB DBB A 8 -1.716 1.319 -2.127 1.00 0.00 C HETATM 126 CG DBB A 8 -0.270 1.686 -1.853 1.00 0.00 C HETATM 0 HG3 DBB A 8 0.320 1.540 -2.758 1.00 0.00 H new HETATM 0 HG2 DBB A 8 -0.211 2.730 -1.547 1.00 0.00 H new HETATM 0 HG1 DBB A 8 0.122 1.052 -1.058 1.00 0.00 H new HETATM 0 HB2 DBB A 8 -1.768 0.266 -2.402 1.00 0.00 H new HETATM 0 HA DBB A 8 -1.871 1.927 -4.178 1.00 0.00 H new HETATM 0 H DBB A 8 -4.486 2.541 -3.254 1.00 0.00 H new ATOM 133 N LEU A 9 -3.000 4.175 -2.044 1.00 0.00 N ATOM 134 CA LEU A 9 -2.938 5.591 -1.694 1.00 0.00 C ATOM 135 C LEU A 9 -1.664 5.928 -0.915 1.00 0.00 C ATOM 136 O LEU A 9 -1.278 7.094 -0.826 1.00 0.00 O ATOM 137 CB LEU A 9 -4.192 5.998 -0.899 1.00 0.00 C ATOM 138 CG LEU A 9 -4.088 5.934 0.634 1.00 0.00 C ATOM 139 CD1 LEU A 9 -3.422 4.642 1.089 1.00 0.00 C ATOM 140 CD2 LEU A 9 -3.334 7.145 1.169 1.00 0.00 C ATOM 0 H LEU A 9 -3.712 3.647 -1.540 1.00 0.00 H new ATOM 0 HA LEU A 9 -2.909 6.164 -2.621 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -4.457 7.017 -1.180 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -5.016 5.357 -1.211 1.00 0.00 H new ATOM 0 HG LEU A 9 -5.099 5.948 1.040 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -3.363 4.627 2.177 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -4.008 3.790 0.745 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.417 4.584 0.670 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -3.270 7.083 2.255 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -2.329 7.164 0.747 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -3.863 8.056 0.888 1.00 0.00 H new HETATM 152 N DBB A 10 -1.016 4.912 -0.350 1.00 0.00 N HETATM 153 CA DBB A 10 0.207 5.129 0.416 1.00 0.00 C HETATM 154 C DBB A 10 0.537 3.921 1.288 1.00 0.00 C HETATM 155 O DBB A 10 0.199 2.786 0.950 1.00 0.00 O HETATM 156 CB DBB A 10 1.374 5.453 -0.525 1.00 0.00 C HETATM 157 CG DBB A 10 2.564 6.064 0.189 1.00 0.00 C HETATM 0 HG3 DBB A 10 2.261 6.994 0.670 1.00 0.00 H new HETATM 0 HG2 DBB A 10 2.932 5.368 0.943 1.00 0.00 H new HETATM 0 HG1 DBB A 10 3.355 6.270 -0.532 1.00 0.00 H new HETATM 0 HB2 DBB A 10 1.030 6.141 -1.297 1.00 0.00 H new HETATM 0 HA DBB A 10 0.045 5.980 1.078 1.00 0.00 H new HETATM 0 H DBB A 10 -1.527 4.034 -0.257 1.00 0.00 H new ATOM 164 N LYS A 11 1.204 4.178 2.410 1.00 0.00 N ATOM 165 CA LYS A 11 1.591 3.118 3.336 1.00 0.00 C ATOM 166 C LYS A 11 0.368 2.459 3.969 1.00 0.00 C ATOM 167 O LYS A 11 0.451 1.338 4.472 1.00 0.00 O ATOM 168 CB LYS A 11 2.503 3.679 4.429 1.00 0.00 C ATOM 169 CG LYS A 11 1.866 4.800 5.235 1.00 0.00 C ATOM 170 CD LYS A 11 2.514 4.940 6.605 1.00 0.00 C ATOM 171 CE LYS A 11 3.215 6.282 6.758 1.00 0.00 C ATOM 172 NZ LYS A 11 4.113 6.307 7.945 1.00 0.00 N ATOM 0 H LYS A 11 1.488 5.114 2.700 1.00 0.00 H new ATOM 0 HA LYS A 11 2.130 2.360 2.769 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.786 2.872 5.105 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.421 4.048 3.971 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.959 5.739 4.690 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.800 4.604 5.354 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.755 4.835 7.380 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.233 4.134 6.752 1.00 0.00 H new ATOM 0 HE2 LYS A 11 3.795 6.493 5.860 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.470 7.072 6.850 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.571 7.238 8.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 3.556 6.131 8.805 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.840 5.570 7.846 1.00 0.00 H new ATOM 186 N ASP A 12 -0.763 3.156 3.946 1.00 0.00 N ATOM 187 CA ASP A 12 -1.994 2.628 4.522 1.00 0.00 C ATOM 188 C ASP A 12 -2.419 1.339 3.820 1.00 0.00 C ATOM 189 O ASP A 12 -3.198 0.555 4.362 1.00 0.00 O ATOM 190 CB ASP A 12 -3.113 3.668 4.429 1.00 0.00 C ATOM 191 CG ASP A 12 -3.876 3.813 5.730 1.00 0.00 C ATOM 192 OD1 ASP A 12 -3.901 2.843 6.516 1.00 0.00 O ATOM 193 OD2 ASP A 12 -4.450 4.899 5.964 1.00 0.00 O ATOM 0 H ASP A 12 -0.853 4.086 3.536 1.00 0.00 H new ATOM 0 HA ASP A 12 -1.805 2.401 5.571 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -2.687 4.632 4.151 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -3.804 3.384 3.635 1.00 0.00 H new ATOM 198 N CYS A 13 -1.902 1.126 2.613 1.00 0.00 N ATOM 199 CA CYS A 13 -2.230 -0.067 1.841 1.00 0.00 C ATOM 200 C CYS A 13 -1.603 -1.311 2.467 1.00 0.00 C ATOM 201 O CYS A 13 -0.516 -1.245 3.041 1.00 0.00 O ATOM 202 CB CYS A 13 -1.745 0.088 0.400 1.00 0.00 C ATOM 203 SG CYS A 13 -2.470 1.510 -0.481 1.00 0.00 S ATOM 0 H CYS A 13 -1.255 1.764 2.149 1.00 0.00 H new ATOM 0 HA CYS A 13 -3.313 -0.186 1.845 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.660 0.191 0.402 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.978 -0.824 -0.150 1.00 0.00 H new ATOM 208 N PRO A 14 -2.281 -2.468 2.362 1.00 0.00 N ATOM 209 CA PRO A 14 -1.781 -3.729 2.919 1.00 0.00 C ATOM 210 C PRO A 14 -0.394 -4.078 2.405 1.00 0.00 C ATOM 211 O PRO A 14 0.561 -4.195 3.172 1.00 0.00 O ATOM 212 CB PRO A 14 -2.803 -4.767 2.444 1.00 0.00 C ATOM 213 CG PRO A 14 -4.042 -3.987 2.169 1.00 0.00 C ATOM 214 CD PRO A 14 -3.583 -2.638 1.691 1.00 0.00 C ATOM 0 HA PRO A 14 -1.680 -3.679 4.003 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -2.455 -5.284 1.550 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -2.976 -5.528 3.205 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -4.655 -4.481 1.415 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -4.653 -3.896 3.067 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -3.484 -2.608 0.606 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -4.285 -1.852 1.969 1.00 0.00 H new ATOM 222 N ASN A 15 -0.300 -4.245 1.098 1.00 0.00 N ATOM 223 CA ASN A 15 0.963 -4.584 0.452 1.00 0.00 C ATOM 224 C ASN A 15 0.872 -4.403 -1.061 1.00 0.00 C ATOM 225 O ASN A 15 1.815 -3.930 -1.694 1.00 0.00 O ATOM 226 CB ASN A 15 1.358 -6.024 0.781 1.00 0.00 C ATOM 227 CG ASN A 15 2.844 -6.271 0.609 1.00 0.00 C ATOM 228 OD1 ASN A 15 3.554 -5.462 0.011 1.00 0.00 O ATOM 229 ND2 ASN A 15 3.322 -7.394 1.132 1.00 0.00 N ATOM 0 H ASN A 15 -1.087 -4.151 0.456 1.00 0.00 H new ATOM 0 HA ASN A 15 1.727 -3.907 0.834 1.00 0.00 H new ATOM 0 HB2 ASN A 15 1.072 -6.251 1.808 1.00 0.00 H new ATOM 0 HB3 ASN A 15 0.802 -6.706 0.137 1.00 0.00 H new ATOM 0 HD21 ASN A 15 4.314 -7.615 1.046 1.00 0.00 H new ATOM 0 HD22 ASN A 15 2.697 -8.036 1.619 1.00 0.00 H new ATOM 236 N VAL A 16 -0.270 -4.787 -1.632 1.00 0.00 N ATOM 237 CA VAL A 16 -0.498 -4.673 -3.072 1.00 0.00 C ATOM 238 C VAL A 16 0.719 -5.140 -3.873 1.00 0.00 C ATOM 239 O VAL A 16 1.287 -4.383 -4.661 1.00 0.00 O ATOM 240 CB VAL A 16 -0.864 -3.226 -3.473 1.00 0.00 C ATOM 241 CG1 VAL A 16 0.228 -2.251 -3.059 1.00 0.00 C ATOM 242 CG2 VAL A 16 -1.133 -3.133 -4.968 1.00 0.00 C ATOM 0 H VAL A 16 -1.056 -5.182 -1.115 1.00 0.00 H new ATOM 0 HA VAL A 16 -1.339 -5.324 -3.309 1.00 0.00 H new ATOM 0 HB VAL A 16 -1.777 -2.951 -2.944 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.056 -1.241 -3.353 1.00 0.00 H new ATOM 0 HG12 VAL A 16 0.360 -2.290 -1.978 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.163 -2.523 -3.549 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -1.389 -2.106 -5.228 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -0.242 -3.436 -5.518 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -1.962 -3.791 -5.230 1.00 0.00 H new ATOM 252 N ILE A 17 1.109 -6.394 -3.663 1.00 0.00 N ATOM 253 CA ILE A 17 2.250 -6.975 -4.356 1.00 0.00 C ATOM 254 C ILE A 17 3.556 -6.341 -3.898 1.00 0.00 C ATOM 255 O ILE A 17 3.578 -5.219 -3.394 1.00 0.00 O ATOM 256 CB ILE A 17 2.126 -6.833 -5.889 1.00 0.00 C ATOM 257 CG1 ILE A 17 0.833 -7.480 -6.389 1.00 0.00 C ATOM 258 CG2 ILE A 17 3.329 -7.457 -6.584 1.00 0.00 C ATOM 259 CD1 ILE A 17 0.522 -8.815 -5.744 1.00 0.00 C ATOM 0 H ILE A 17 0.646 -7.030 -3.013 1.00 0.00 H new ATOM 0 HA ILE A 17 2.257 -8.035 -4.104 1.00 0.00 H new ATOM 0 HB ILE A 17 2.097 -5.770 -6.130 1.00 0.00 H new ATOM 0 HG12 ILE A 17 0.003 -6.798 -6.206 1.00 0.00 H new ATOM 0 HG13 ILE A 17 0.901 -7.617 -7.468 1.00 0.00 H new ATOM 0 HG21 ILE A 17 3.223 -7.347 -7.663 1.00 0.00 H new ATOM 0 HG22 ILE A 17 4.239 -6.956 -6.256 1.00 0.00 H new ATOM 0 HG23 ILE A 17 3.387 -8.516 -6.331 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -0.409 -9.208 -6.152 1.00 0.00 H new ATOM 0 HD12 ILE A 17 1.332 -9.515 -5.949 1.00 0.00 H new ATOM 0 HD13 ILE A 17 0.420 -8.684 -4.667 1.00 0.00 H new ATOM 271 N SER A 18 4.639 -7.079 -4.083 1.00 0.00 N ATOM 272 CA SER A 18 5.965 -6.611 -3.698 1.00 0.00 C ATOM 273 C SER A 18 6.746 -6.128 -4.916 1.00 0.00 C ATOM 274 O SER A 18 7.941 -6.390 -5.045 1.00 0.00 O ATOM 275 CB SER A 18 6.736 -7.727 -2.991 1.00 0.00 C ATOM 276 OG SER A 18 6.909 -8.847 -3.842 1.00 0.00 O ATOM 0 H SER A 18 4.627 -8.010 -4.500 1.00 0.00 H new ATOM 0 HA SER A 18 5.843 -5.773 -3.012 1.00 0.00 H new ATOM 0 HB2 SER A 18 7.710 -7.355 -2.672 1.00 0.00 H new ATOM 0 HB3 SER A 18 6.200 -8.030 -2.091 1.00 0.00 H new ATOM 0 HG SER A 18 7.406 -9.545 -3.367 1.00 0.00 H new ATOM 282 N SER A 19 6.060 -5.420 -5.808 1.00 0.00 N ATOM 283 CA SER A 19 6.687 -4.898 -7.016 1.00 0.00 C ATOM 284 C SER A 19 5.702 -4.044 -7.810 1.00 0.00 C ATOM 285 O SER A 19 5.028 -4.535 -8.715 1.00 0.00 O ATOM 286 CB SER A 19 7.203 -6.046 -7.887 1.00 0.00 C ATOM 287 OG SER A 19 6.174 -6.981 -8.160 1.00 0.00 O ATOM 0 H SER A 19 5.069 -5.195 -5.716 1.00 0.00 H new ATOM 0 HA SER A 19 7.529 -4.272 -6.719 1.00 0.00 H new ATOM 0 HB2 SER A 19 7.595 -5.649 -8.823 1.00 0.00 H new ATOM 0 HB3 SER A 19 8.029 -6.547 -7.382 1.00 0.00 H new ATOM 0 HG SER A 19 5.340 -6.503 -8.350 1.00 0.00 H new ATOM 293 N ILE A 20 5.624 -2.765 -7.460 1.00 0.00 N ATOM 294 CA ILE A 20 4.724 -1.840 -8.134 1.00 0.00 C ATOM 295 C ILE A 20 3.269 -2.253 -7.936 1.00 0.00 C ATOM 296 O ILE A 20 2.964 -3.425 -7.716 1.00 0.00 O ATOM 297 CB ILE A 20 5.039 -1.740 -9.646 1.00 0.00 C ATOM 298 CG1 ILE A 20 6.305 -0.903 -9.858 1.00 0.00 C ATOM 299 CG2 ILE A 20 3.860 -1.144 -10.412 1.00 0.00 C ATOM 300 CD1 ILE A 20 6.525 -0.469 -11.293 1.00 0.00 C ATOM 0 H ILE A 20 6.175 -2.345 -6.711 1.00 0.00 H new ATOM 0 HA ILE A 20 4.878 -0.858 -7.686 1.00 0.00 H new ATOM 0 HB ILE A 20 5.211 -2.744 -10.034 1.00 0.00 H new ATOM 0 HG12 ILE A 20 6.252 -0.017 -9.225 1.00 0.00 H new ATOM 0 HG13 ILE A 20 7.169 -1.480 -9.527 1.00 0.00 H new ATOM 0 HG21 ILE A 20 4.107 -1.085 -11.472 1.00 0.00 H new ATOM 0 HG22 ILE A 20 2.982 -1.777 -10.279 1.00 0.00 H new ATOM 0 HG23 ILE A 20 3.647 -0.145 -10.033 1.00 0.00 H new ATOM 0 HD11 ILE A 20 7.441 0.118 -11.359 1.00 0.00 H new ATOM 0 HD12 ILE A 20 6.612 -1.349 -11.930 1.00 0.00 H new ATOM 0 HD13 ILE A 20 5.681 0.136 -11.624 1.00 0.00 H new ATOM 312 N CYS A 21 2.377 -1.274 -8.016 1.00 0.00 N ATOM 313 CA CYS A 21 0.950 -1.513 -7.848 1.00 0.00 C ATOM 314 C CYS A 21 0.412 -2.382 -8.975 1.00 0.00 C ATOM 315 O CYS A 21 -0.202 -3.423 -8.738 1.00 0.00 O ATOM 316 CB CYS A 21 0.189 -0.187 -7.804 1.00 0.00 C ATOM 317 SG CYS A 21 0.496 0.801 -6.303 1.00 0.00 S ATOM 0 H CYS A 21 2.620 -0.300 -8.198 1.00 0.00 H new ATOM 0 HA CYS A 21 0.803 -2.038 -6.904 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.462 0.405 -8.677 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.879 -0.391 -7.879 1.00 0.00 H new ATOM 322 N ALA A 22 0.650 -1.943 -10.200 1.00 0.00 N ATOM 323 CA ALA A 22 0.198 -2.668 -11.382 1.00 0.00 C ATOM 324 C ALA A 22 0.636 -1.961 -12.659 1.00 0.00 C ATOM 325 O ALA A 22 0.125 -0.891 -12.995 1.00 0.00 O ATOM 326 CB ALA A 22 -1.315 -2.829 -11.357 1.00 0.00 C ATOM 0 H ALA A 22 1.157 -1.082 -10.405 1.00 0.00 H new ATOM 0 HA ALA A 22 0.657 -3.657 -11.369 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -1.638 -3.372 -12.245 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -1.607 -3.385 -10.466 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -1.785 -1.846 -11.342 1.00 0.00 H new ATOM 332 N GLY A 23 1.585 -2.563 -13.368 1.00 0.00 N ATOM 333 CA GLY A 23 2.074 -1.976 -14.601 1.00 0.00 C ATOM 334 C GLY A 23 1.357 -2.511 -15.825 1.00 0.00 C ATOM 335 O GLY A 23 1.990 -2.865 -16.819 1.00 0.00 O ATOM 0 H GLY A 23 2.024 -3.447 -13.110 1.00 0.00 H new ATOM 0 HA2 GLY A 23 1.952 -0.894 -14.557 1.00 0.00 H new ATOM 0 HA3 GLY A 23 3.142 -2.173 -14.695 1.00 0.00 H new ATOM 339 N THR A 24 0.031 -2.573 -15.750 1.00 0.00 N ATOM 340 CA THR A 24 -0.773 -3.071 -16.861 1.00 0.00 C ATOM 341 C THR A 24 -2.164 -2.445 -16.850 1.00 0.00 C ATOM 342 O THR A 24 -3.138 -3.066 -17.277 1.00 0.00 O ATOM 343 CB THR A 24 -0.888 -4.594 -16.792 1.00 0.00 C ATOM 344 OG1 THR A 24 0.195 -5.147 -16.064 1.00 0.00 O ATOM 345 CG2 THR A 24 -0.910 -5.255 -18.154 1.00 0.00 C ATOM 0 H THR A 24 -0.508 -2.285 -14.934 1.00 0.00 H new ATOM 0 HA THR A 24 -0.275 -2.792 -17.790 1.00 0.00 H new ATOM 0 HB THR A 24 -1.838 -4.789 -16.295 1.00 0.00 H new ATOM 0 HG1 THR A 24 0.102 -6.122 -16.030 1.00 0.00 H new ATOM 0 HG21 THR A 24 -0.993 -6.335 -18.033 1.00 0.00 H new ATOM 0 HG22 THR A 24 -1.764 -4.887 -18.723 1.00 0.00 H new ATOM 0 HG23 THR A 24 0.011 -5.019 -18.688 1.00 0.00 H new ATOM 353 N ILE A 25 -2.251 -1.213 -16.360 1.00 0.00 N ATOM 354 CA ILE A 25 -3.524 -0.505 -16.296 1.00 0.00 C ATOM 355 C ILE A 25 -3.373 0.945 -16.750 1.00 0.00 C ATOM 356 O ILE A 25 -3.837 1.317 -17.828 1.00 0.00 O ATOM 357 CB ILE A 25 -4.112 -0.531 -14.871 1.00 0.00 C ATOM 358 CG1 ILE A 25 -4.134 -1.963 -14.332 1.00 0.00 C ATOM 359 CG2 ILE A 25 -5.511 0.065 -14.861 1.00 0.00 C ATOM 360 CD1 ILE A 25 -4.631 -2.064 -12.907 1.00 0.00 C ATOM 0 H ILE A 25 -1.456 -0.684 -16.002 1.00 0.00 H new ATOM 0 HA ILE A 25 -4.207 -1.022 -16.970 1.00 0.00 H new ATOM 0 HB ILE A 25 -3.478 0.073 -14.222 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -4.768 -2.575 -14.974 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -3.128 -2.379 -14.388 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -5.911 0.038 -13.847 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -5.469 1.098 -15.208 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -6.158 -0.513 -15.521 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -4.620 -3.107 -12.591 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -3.983 -1.480 -12.253 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -5.649 -1.678 -12.848 1.00 0.00 H new ATOM 372 N ILE A 26 -2.719 1.756 -15.925 1.00 0.00 N ATOM 373 CA ILE A 26 -2.507 3.165 -16.244 1.00 0.00 C ATOM 374 C ILE A 26 -1.454 3.783 -15.330 1.00 0.00 C ATOM 375 O ILE A 26 -0.463 4.343 -15.800 1.00 0.00 O ATOM 376 CB ILE A 26 -3.810 3.986 -16.133 1.00 0.00 C ATOM 377 CG1 ILE A 26 -4.657 3.517 -14.944 1.00 0.00 C ATOM 378 CG2 ILE A 26 -4.607 3.895 -17.427 1.00 0.00 C ATOM 379 CD1 ILE A 26 -4.844 4.579 -13.882 1.00 0.00 C ATOM 0 H ILE A 26 -2.326 1.463 -15.030 1.00 0.00 H new ATOM 0 HA ILE A 26 -2.160 3.198 -17.277 1.00 0.00 H new ATOM 0 HB ILE A 26 -3.540 5.028 -15.963 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -5.635 3.201 -15.307 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -4.186 2.643 -14.494 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -5.522 4.479 -17.332 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -4.010 4.287 -18.250 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -4.860 2.854 -17.626 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -5.453 4.179 -13.071 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -3.871 4.879 -13.492 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -5.343 5.445 -14.317 1.00 0.00 H new ATOM 391 N THR A 27 -1.676 3.681 -14.025 1.00 0.00 N ATOM 392 CA THR A 27 -0.747 4.233 -13.045 1.00 0.00 C ATOM 393 C THR A 27 0.533 3.407 -12.983 1.00 0.00 C ATOM 394 O THR A 27 0.513 2.195 -13.198 1.00 0.00 O ATOM 395 CB THR A 27 -1.403 4.286 -11.666 1.00 0.00 C ATOM 396 OG1 THR A 27 -2.282 3.190 -11.485 1.00 0.00 O ATOM 397 CG2 THR A 27 -2.194 5.554 -11.427 1.00 0.00 C ATOM 0 H THR A 27 -2.491 3.221 -13.620 1.00 0.00 H new ATOM 0 HA THR A 27 -0.488 5.245 -13.355 1.00 0.00 H new ATOM 0 HB THR A 27 -0.579 4.252 -10.954 1.00 0.00 H new ATOM 0 HG1 THR A 27 -2.690 3.242 -10.596 1.00 0.00 H new ATOM 0 HG21 THR A 27 -2.633 5.526 -10.430 1.00 0.00 H new ATOM 0 HG22 THR A 27 -1.532 6.416 -11.509 1.00 0.00 H new ATOM 0 HG23 THR A 27 -2.987 5.634 -12.170 1.00 0.00 H new ATOM 405 N ALA A 28 1.644 4.071 -12.684 1.00 0.00 N ATOM 406 CA ALA A 28 2.934 3.399 -12.591 1.00 0.00 C ATOM 407 C ALA A 28 3.183 2.882 -11.178 1.00 0.00 C ATOM 408 O ALA A 28 3.628 1.751 -10.990 1.00 0.00 O ATOM 409 CB ALA A 28 4.052 4.339 -13.015 1.00 0.00 C ATOM 0 H ALA A 28 1.677 5.074 -12.502 1.00 0.00 H new ATOM 0 HA ALA A 28 2.919 2.543 -13.266 1.00 0.00 H new ATOM 0 HB1 ALA A 28 5.009 3.823 -12.940 1.00 0.00 H new ATOM 0 HB2 ALA A 28 3.890 4.656 -14.045 1.00 0.00 H new ATOM 0 HB3 ALA A 28 4.059 5.213 -12.364 1.00 0.00 H new ATOM 415 N CYS A 29 2.890 3.721 -10.191 1.00 0.00 N ATOM 416 CA CYS A 29 3.080 3.358 -8.790 1.00 0.00 C ATOM 417 C CYS A 29 4.542 3.034 -8.501 1.00 0.00 C ATOM 418 O CYS A 29 5.105 2.096 -9.064 1.00 0.00 O ATOM 419 CB CYS A 29 2.203 2.159 -8.421 1.00 0.00 C ATOM 420 SG CYS A 29 2.284 1.698 -6.660 1.00 0.00 S ATOM 0 H CYS A 29 2.519 4.660 -10.335 1.00 0.00 H new ATOM 0 HA CYS A 29 2.787 4.215 -8.183 1.00 0.00 H new ATOM 0 HB2 CYS A 29 1.169 2.385 -8.680 1.00 0.00 H new ATOM 0 HB3 CYS A 29 2.503 1.303 -9.025 1.00 0.00 H new ATOM 425 N LYS A 30 5.151 3.815 -7.615 1.00 0.00 N ATOM 426 CA LYS A 30 6.548 3.608 -7.248 1.00 0.00 C ATOM 427 C LYS A 30 6.654 2.771 -5.981 1.00 0.00 C ATOM 428 O LYS A 30 7.139 1.641 -6.006 1.00 0.00 O ATOM 429 CB LYS A 30 7.252 4.952 -7.050 1.00 0.00 C ATOM 430 CG LYS A 30 8.746 4.900 -7.332 1.00 0.00 C ATOM 431 CD LYS A 30 9.151 5.904 -8.399 1.00 0.00 C ATOM 432 CE LYS A 30 10.650 6.159 -8.383 1.00 0.00 C ATOM 433 NZ LYS A 30 11.067 7.093 -9.465 1.00 0.00 N ATOM 0 H LYS A 30 4.700 4.596 -7.138 1.00 0.00 H new ATOM 0 HA LYS A 30 7.037 3.070 -8.060 1.00 0.00 H new ATOM 0 HB2 LYS A 30 6.792 5.694 -7.703 1.00 0.00 H new ATOM 0 HB3 LYS A 30 7.095 5.288 -6.025 1.00 0.00 H new ATOM 0 HG2 LYS A 30 9.297 5.102 -6.414 1.00 0.00 H new ATOM 0 HG3 LYS A 30 9.021 3.896 -7.654 1.00 0.00 H new ATOM 0 HD2 LYS A 30 8.854 5.534 -9.380 1.00 0.00 H new ATOM 0 HD3 LYS A 30 8.619 6.842 -8.238 1.00 0.00 H new ATOM 0 HE2 LYS A 30 10.937 6.572 -7.416 1.00 0.00 H new ATOM 0 HE3 LYS A 30 11.180 5.213 -8.496 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 12.095 7.240 -9.419 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 10.816 6.688 -10.389 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 10.581 8.004 -9.343 1.00 0.00 H new ATOM 447 N ASN A 31 6.195 3.340 -4.877 1.00 0.00 N ATOM 448 CA ASN A 31 6.231 2.657 -3.589 1.00 0.00 C ATOM 449 C ASN A 31 5.603 3.519 -2.499 1.00 0.00 C ATOM 450 O ASN A 31 5.471 4.733 -2.652 1.00 0.00 O ATOM 451 CB ASN A 31 7.671 2.307 -3.209 1.00 0.00 C ATOM 452 CG ASN A 31 7.758 1.542 -1.904 1.00 0.00 C ATOM 453 OD1 ASN A 31 7.706 2.128 -0.823 1.00 0.00 O ATOM 454 ND2 ASN A 31 7.890 0.223 -1.998 1.00 0.00 N ATOM 0 H ASN A 31 5.791 4.276 -4.845 1.00 0.00 H new ATOM 0 HA ASN A 31 5.654 1.737 -3.680 1.00 0.00 H new ATOM 0 HB2 ASN A 31 8.119 1.713 -4.005 1.00 0.00 H new ATOM 0 HB3 ASN A 31 8.255 3.224 -3.128 1.00 0.00 H new ATOM 0 HD21 ASN A 31 7.952 -0.345 -1.153 1.00 0.00 H new ATOM 0 HD22 ASN A 31 7.929 -0.222 -2.915 1.00 0.00 H new ATOM 461 N CYS A 32 5.220 2.883 -1.398 1.00 0.00 N ATOM 462 CA CYS A 32 4.607 3.589 -0.279 1.00 0.00 C ATOM 463 C CYS A 32 5.318 3.253 1.028 1.00 0.00 C ATOM 464 O CYS A 32 5.904 4.124 1.669 1.00 0.00 O ATOM 465 CB CYS A 32 3.123 3.233 -0.170 1.00 0.00 C ATOM 466 SG CYS A 32 2.069 4.025 -1.432 1.00 0.00 S ATOM 0 H CYS A 32 5.323 1.878 -1.256 1.00 0.00 H new ATOM 0 HA CYS A 32 4.702 4.659 -0.463 1.00 0.00 H new ATOM 0 HB2 CYS A 32 3.014 2.151 -0.248 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.764 3.519 0.819 1.00 0.00 H new ATOM 471 N ALA A 33 5.261 1.983 1.416 1.00 0.00 N ATOM 472 CA ALA A 33 5.900 1.530 2.646 1.00 0.00 C ATOM 473 C ALA A 33 7.228 0.841 2.353 1.00 0.00 C ATOM 474 O ALA A 33 8.277 1.509 2.464 1.00 0.00 O ATOM 475 CB ALA A 33 4.973 0.593 3.405 1.00 0.00 C ATOM 476 OXT ALA A 33 7.208 -0.361 2.015 1.00 0.00 O ATOM 0 H ALA A 33 4.779 1.250 0.896 1.00 0.00 H new ATOM 0 HA ALA A 33 6.104 2.404 3.265 1.00 0.00 H new ATOM 0 HB1 ALA A 33 5.461 0.262 4.321 1.00 0.00 H new ATOM 0 HB2 ALA A 33 4.050 1.117 3.655 1.00 0.00 H new ATOM 0 HB3 ALA A 33 4.742 -0.272 2.784 1.00 0.00 H new TER 482 ALA A 33