USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 84 hydrogens (13 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 4 PBF H2 : A 4 PBF N : A 3 CYS C :(H bumps) USER MOD Single : A 1 GLU N :NH3+ -154:sc= -0.0243 (180deg=-0.261) USER MOD Single : A 10 HIS : no HD1:sc= -0.437 X(o=-0.44,f=-0.12) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= -0.325 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -2.563 6.661 3.665 1.00 0.00 N ATOM 2 CA GLU A 1 -1.135 6.796 3.436 1.00 0.00 C ATOM 3 C GLU A 1 -0.561 5.492 2.878 1.00 0.00 C ATOM 4 O GLU A 1 -0.752 4.426 3.461 1.00 0.00 O ATOM 5 CB GLU A 1 -0.410 7.208 4.719 1.00 0.00 C ATOM 6 CG GLU A 1 -0.843 8.605 5.168 1.00 0.00 C ATOM 7 CD GLU A 1 -1.364 8.582 6.607 1.00 0.00 C ATOM 8 OE1 GLU A 1 -2.568 8.773 6.834 1.00 0.00 O ATOM 9 OE2 GLU A 1 -0.468 8.354 7.507 1.00 0.00 O ATOM 0 H1 GLU A 1 -3.013 7.597 3.611 1.00 0.00 H new ATOM 0 H2 GLU A 1 -2.973 6.037 2.941 1.00 0.00 H new ATOM 0 H3 GLU A 1 -2.726 6.252 4.607 1.00 0.00 H new ATOM 0 HA GLU A 1 -0.979 7.584 2.700 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -0.621 6.487 5.508 1.00 0.00 H new ATOM 0 HB3 GLU A 1 0.667 7.193 4.553 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -0.000 9.292 5.094 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -1.620 8.980 4.502 1.00 0.00 H new ATOM 17 N CYS A 2 0.130 5.620 1.755 1.00 0.00 N ATOM 18 CA CYS A 2 0.733 4.465 1.111 1.00 0.00 C ATOM 19 C CYS A 2 1.116 4.856 -0.317 1.00 0.00 C ATOM 20 O CYS A 2 0.261 4.915 -1.199 1.00 0.00 O ATOM 21 CB CYS A 2 -0.199 3.251 1.140 1.00 0.00 C ATOM 22 SG CYS A 2 0.373 1.869 2.194 1.00 0.00 S ATOM 0 H CYS A 2 0.286 6.506 1.274 1.00 0.00 H new ATOM 0 HA CYS A 2 1.628 4.167 1.657 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.181 3.573 1.488 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.326 2.884 0.122 1.00 0.00 H new ATOM 27 N CYS A 3 2.403 5.114 -0.501 1.00 0.00 N ATOM 28 CA CYS A 3 2.910 5.498 -1.807 1.00 0.00 C ATOM 29 C CYS A 3 4.281 4.846 -2.001 1.00 0.00 C ATOM 30 O CYS A 3 5.256 5.525 -2.318 1.00 0.00 O ATOM 31 CB CYS A 3 2.974 7.019 -1.964 1.00 0.00 C ATOM 32 SG CYS A 3 3.033 7.610 -3.695 1.00 0.00 S ATOM 0 H CYS A 3 3.109 5.064 0.233 1.00 0.00 H new ATOM 0 HA CYS A 3 2.229 5.147 -2.582 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.104 7.458 -1.475 1.00 0.00 H new ATOM 0 HB3 CYS A 3 3.855 7.388 -1.439 1.00 0.00 H new HETATM 37 N PBF A 4 4.362 3.514 -1.811 1.00 0.00 N HETATM 38 C PBF A 4 5.083 1.226 -2.745 1.00 0.00 C HETATM 39 O PBF A 4 4.017 0.725 -2.376 1.00 0.00 O HETATM 40 CA PBF A 4 5.506 2.666 -2.284 1.00 0.00 C HETATM 41 CB PBF A 4 6.758 2.684 -1.338 1.00 0.00 C HETATM 42 CG PBF A 4 6.778 1.689 -0.150 1.00 0.00 C HETATM 43 CD1 PBF A 4 7.986 1.208 0.362 1.00 0.00 C HETATM 44 CD2 PBF A 4 5.587 1.385 0.510 1.00 0.00 C HETATM 45 CE1 PBF A 4 8.007 0.508 1.564 1.00 0.00 C HETATM 46 CE2 PBF A 4 5.607 0.664 1.701 1.00 0.00 C HETATM 47 CZ PBF A 4 6.822 0.242 2.268 1.00 0.00 C HETATM 48 CN1 PBF A 4 6.905 -0.410 3.638 1.00 0.00 C HETATM 49 ON2 PBF A 4 7.877 -1.156 3.837 1.00 0.00 O HETATM 50 CT PBF A 4 5.926 -0.206 4.787 1.00 0.00 C HETATM 51 CI1 PBF A 4 5.115 0.944 4.799 1.00 0.00 C HETATM 52 CI2 PBF A 4 5.810 -1.103 5.864 1.00 0.00 C HETATM 53 CK1 PBF A 4 4.208 1.173 5.830 1.00 0.00 C HETATM 54 CK2 PBF A 4 4.902 -0.875 6.894 1.00 0.00 C HETATM 55 CL PBF A 4 4.102 0.262 6.873 1.00 0.00 C HETATM 0 HK2 PBF A 4 4.818 -1.586 7.716 1.00 0.00 H new HETATM 0 HK1 PBF A 4 3.582 2.065 5.819 1.00 0.00 H new HETATM 0 HI2 PBF A 4 6.441 -1.991 5.893 1.00 0.00 H new HETATM 0 HI1 PBF A 4 5.198 1.667 3.988 1.00 0.00 H new HETATM 0 HE2 PBF A 4 4.668 0.424 2.200 1.00 0.00 H new HETATM 0 HE1 PBF A 4 8.959 0.160 1.966 1.00 0.00 H new HETATM 0 HD2 PBF A 4 4.636 1.714 0.091 1.00 0.00 H new HETATM 0 HD1 PBF A 4 8.914 1.382 -0.182 1.00 0.00 H new HETATM 0 HCL PBF A 4 3.389 0.439 7.678 1.00 0.00 H new HETATM 0 HCA PBF A 4 5.847 3.162 -3.193 1.00 0.00 H new HETATM 0 HB3 PBF A 4 7.642 2.496 -1.948 1.00 0.00 H new HETATM 0 HB2 PBF A 4 6.858 3.691 -0.934 1.00 0.00 H new HETATM 0 H PBF A 4 3.414 3.137 -1.810 1.00 0.00 H new ATOM 69 N PRO A 5 5.964 0.620 -3.581 1.00 0.00 N ATOM 70 CA PRO A 5 5.704 -0.705 -4.116 1.00 0.00 C ATOM 71 C PRO A 5 5.926 -1.780 -3.050 1.00 0.00 C ATOM 72 O PRO A 5 5.763 -2.969 -3.320 1.00 0.00 O ATOM 73 CB PRO A 5 6.644 -0.842 -5.303 1.00 0.00 C ATOM 74 CG PRO A 5 7.717 0.216 -5.109 1.00 0.00 C ATOM 75 CD PRO A 5 7.232 1.181 -4.039 1.00 0.00 C ATOM 0 HA PRO A 5 4.668 -0.836 -4.428 1.00 0.00 H new ATOM 0 HB2 PRO A 5 7.082 -1.840 -5.342 1.00 0.00 H new ATOM 0 HB3 PRO A 5 6.112 -0.691 -6.242 1.00 0.00 H new ATOM 0 HG2 PRO A 5 8.658 -0.245 -4.809 1.00 0.00 H new ATOM 0 HG3 PRO A 5 7.905 0.745 -6.043 1.00 0.00 H new ATOM 0 HD2 PRO A 5 7.949 1.259 -3.222 1.00 0.00 H new ATOM 0 HD3 PRO A 5 7.098 2.185 -4.442 1.00 0.00 H new ATOM 83 N ALA A 6 6.293 -1.323 -1.862 1.00 0.00 N ATOM 84 CA ALA A 6 6.539 -2.231 -0.755 1.00 0.00 C ATOM 85 C ALA A 6 5.339 -2.207 0.194 1.00 0.00 C ATOM 86 O ALA A 6 5.404 -2.751 1.296 1.00 0.00 O ATOM 87 CB ALA A 6 7.843 -1.842 -0.056 1.00 0.00 C ATOM 0 H ALA A 6 6.426 -0.336 -1.642 1.00 0.00 H new ATOM 0 HA ALA A 6 6.655 -3.253 -1.115 1.00 0.00 H new ATOM 0 HB1 ALA A 6 8.028 -2.523 0.775 1.00 0.00 H new ATOM 0 HB2 ALA A 6 8.668 -1.903 -0.765 1.00 0.00 H new ATOM 0 HB3 ALA A 6 7.763 -0.823 0.322 1.00 0.00 H new ATOM 93 N CYS A 7 4.273 -1.571 -0.268 1.00 0.00 N ATOM 94 CA CYS A 7 3.060 -1.470 0.526 1.00 0.00 C ATOM 95 C CYS A 7 2.264 -2.765 0.356 1.00 0.00 C ATOM 96 O CYS A 7 1.396 -3.076 1.169 1.00 0.00 O ATOM 97 CB CYS A 7 2.235 -0.239 0.145 1.00 0.00 C ATOM 98 SG CYS A 7 2.236 1.102 1.390 1.00 0.00 S ATOM 0 H CYS A 7 4.224 -1.120 -1.182 1.00 0.00 H new ATOM 0 HA CYS A 7 3.321 -1.341 1.576 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.615 0.158 -0.796 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.205 -0.550 -0.033 1.00 0.00 H new ATOM 103 N GLY A 8 2.589 -3.486 -0.708 1.00 0.00 N ATOM 104 CA GLY A 8 1.915 -4.741 -0.995 1.00 0.00 C ATOM 105 C GLY A 8 1.283 -4.717 -2.389 1.00 0.00 C ATOM 106 O GLY A 8 1.972 -4.496 -3.383 1.00 0.00 O ATOM 0 H GLY A 8 3.310 -3.225 -1.381 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.627 -5.564 -0.928 1.00 0.00 H new ATOM 0 HA3 GLY A 8 1.145 -4.924 -0.246 1.00 0.00 H new ATOM 110 N ARG A 9 -0.021 -4.947 -2.416 1.00 0.00 N ATOM 111 CA ARG A 9 -0.754 -4.954 -3.670 1.00 0.00 C ATOM 112 C ARG A 9 -1.823 -3.860 -3.668 1.00 0.00 C ATOM 113 O ARG A 9 -2.624 -3.767 -4.596 1.00 0.00 O ATOM 114 CB ARG A 9 -1.423 -6.310 -3.910 1.00 0.00 C ATOM 115 CG ARG A 9 -2.481 -6.595 -2.842 1.00 0.00 C ATOM 116 CD ARG A 9 -3.049 -8.007 -2.997 1.00 0.00 C ATOM 117 NE ARG A 9 -3.578 -8.485 -1.700 1.00 0.00 N ATOM 118 CZ ARG A 9 -2.818 -8.694 -0.604 1.00 0.00 C ATOM 119 NH1 ARG A 9 -1.488 -8.468 -0.639 1.00 0.00 N ATOM 120 NH2 ARG A 9 -3.396 -9.122 0.503 1.00 0.00 N ATOM 0 H ARG A 9 -0.589 -5.130 -1.589 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.039 -4.766 -4.471 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.885 -6.322 -4.897 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.670 -7.098 -3.901 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.042 -6.482 -1.851 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.286 -5.865 -2.919 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -3.842 -8.009 -3.745 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -2.272 -8.683 -3.354 1.00 0.00 H new ATOM 0 HE ARG A 9 -4.579 -8.668 -1.630 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -1.049 -8.137 -1.498 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -0.921 -8.629 0.194 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -4.402 -9.290 0.521 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -2.837 -9.285 1.340 1.00 0.00 H new ATOM 133 N HIS A 10 -1.800 -3.057 -2.613 1.00 0.00 N ATOM 134 CA HIS A 10 -2.757 -1.973 -2.477 1.00 0.00 C ATOM 135 C HIS A 10 -2.051 -0.634 -2.703 1.00 0.00 C ATOM 136 O HIS A 10 -2.512 0.403 -2.229 1.00 0.00 O ATOM 137 CB HIS A 10 -3.473 -2.045 -1.127 1.00 0.00 C ATOM 138 CG HIS A 10 -4.925 -2.447 -1.223 1.00 0.00 C ATOM 139 ND1 HIS A 10 -5.567 -3.181 -0.241 1.00 0.00 N ATOM 140 CD2 HIS A 10 -5.854 -2.208 -2.193 1.00 0.00 C ATOM 141 CE1 HIS A 10 -6.824 -3.371 -0.614 1.00 0.00 C ATOM 142 NE2 HIS A 10 -7.000 -2.767 -1.824 1.00 0.00 N ATOM 0 H HIS A 10 -1.133 -3.136 -1.845 1.00 0.00 H new ATOM 0 HA HIS A 10 -3.531 -2.070 -3.238 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -2.951 -2.757 -0.488 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -3.407 -1.072 -0.640 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -5.686 -1.657 -3.107 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -7.577 -3.910 -0.058 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -7.869 -2.748 -2.358 1.00 0.00 H new ATOM 150 N TYR A 11 -0.943 -0.700 -3.426 1.00 0.00 N ATOM 151 CA TYR A 11 -0.168 0.493 -3.720 1.00 0.00 C ATOM 152 C TYR A 11 -1.069 1.619 -4.232 1.00 0.00 C ATOM 153 O TYR A 11 -1.666 1.504 -5.301 1.00 0.00 O ATOM 154 CB TYR A 11 0.812 0.098 -4.826 1.00 0.00 C ATOM 155 CG TYR A 11 1.735 1.233 -5.274 1.00 0.00 C ATOM 156 CD1 TYR A 11 2.416 1.980 -4.335 1.00 0.00 C ATOM 157 CD2 TYR A 11 1.887 1.509 -6.618 1.00 0.00 C ATOM 158 CE1 TYR A 11 3.285 3.049 -4.756 1.00 0.00 C ATOM 159 CE2 TYR A 11 2.756 2.578 -7.039 1.00 0.00 C ATOM 160 CZ TYR A 11 3.412 3.294 -6.088 1.00 0.00 C ATOM 161 OH TYR A 11 4.233 4.303 -6.486 1.00 0.00 O ATOM 0 H TYR A 11 -0.563 -1.562 -3.817 1.00 0.00 H new ATOM 0 HA TYR A 11 0.337 0.853 -2.824 1.00 0.00 H new ATOM 0 HB2 TYR A 11 1.421 -0.736 -4.477 1.00 0.00 H new ATOM 0 HB3 TYR A 11 0.247 -0.259 -5.687 1.00 0.00 H new ATOM 0 HD1 TYR A 11 2.298 1.763 -3.284 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.355 0.924 -7.353 1.00 0.00 H new ATOM 0 HE1 TYR A 11 3.823 3.642 -4.031 1.00 0.00 H new ATOM 0 HE2 TYR A 11 2.883 2.805 -8.087 1.00 0.00 H new ATOM 0 HH TYR A 11 4.227 4.363 -7.464 1.00 0.00 H new ATOM 171 N SER A 12 -1.139 2.682 -3.444 1.00 0.00 N ATOM 172 CA SER A 12 -1.957 3.828 -3.804 1.00 0.00 C ATOM 173 C SER A 12 -1.077 5.069 -3.968 1.00 0.00 C ATOM 174 O SER A 12 0.065 5.088 -3.512 1.00 0.00 O ATOM 175 CB SER A 12 -3.042 4.081 -2.756 1.00 0.00 C ATOM 176 OG SER A 12 -3.478 5.438 -2.755 1.00 0.00 O ATOM 0 H SER A 12 -0.643 2.774 -2.558 1.00 0.00 H new ATOM 0 HA SER A 12 -2.449 3.612 -4.752 1.00 0.00 H new ATOM 0 HB2 SER A 12 -3.892 3.427 -2.950 1.00 0.00 H new ATOM 0 HB3 SER A 12 -2.660 3.822 -1.769 1.00 0.00 H new ATOM 0 HG SER A 12 -4.172 5.558 -2.073 1.00 0.00 H new ATOM 182 N CYS A 13 -1.642 6.074 -4.620 1.00 0.00 N ATOM 183 CA CYS A 13 -0.923 7.316 -4.849 1.00 0.00 C ATOM 184 C CYS A 13 0.227 7.033 -5.817 1.00 0.00 C ATOM 185 O CYS A 13 0.205 6.038 -6.540 1.00 0.00 O ATOM 186 CB CYS A 13 -0.428 7.933 -3.540 1.00 0.00 C ATOM 187 SG CYS A 13 1.137 8.871 -3.677 1.00 0.00 S ATOM 0 H CYS A 13 -2.590 6.054 -4.997 1.00 0.00 H new ATOM 0 HA CYS A 13 -1.595 8.052 -5.290 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.201 8.597 -3.153 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.295 7.137 -2.807 1.00 0.00 H new TER 192 CYS A 13