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+ 143:sc= 0.0851 (180deg=-0.0535) USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= -0.213 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -1.937 6.436 4.747 1.00 0.00 N ATOM 2 CA GLU A 1 -1.108 6.731 3.590 1.00 0.00 C ATOM 3 C GLU A 1 -0.571 5.436 2.978 1.00 0.00 C ATOM 4 O GLU A 1 -0.785 4.353 3.520 1.00 0.00 O ATOM 5 CB GLU A 1 0.035 7.678 3.962 1.00 0.00 C ATOM 6 CG GLU A 1 0.939 7.054 5.027 1.00 0.00 C ATOM 7 CD GLU A 1 0.675 7.671 6.401 1.00 0.00 C ATOM 8 OE1 GLU A 1 0.954 8.861 6.610 1.00 0.00 O ATOM 9 OE2 GLU A 1 0.160 6.868 7.270 1.00 0.00 O ATOM 0 H1 GLU A 1 -1.788 7.163 5.475 1.00 0.00 H new ATOM 0 H2 GLU A 1 -2.938 6.429 4.464 1.00 0.00 H new ATOM 0 H3 GLU A 1 -1.679 5.504 5.130 1.00 0.00 H new ATOM 0 HA GLU A 1 -1.724 7.234 2.844 1.00 0.00 H new ATOM 0 HB2 GLU A 1 0.622 7.912 3.074 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -0.373 8.619 4.332 1.00 0.00 H new ATOM 0 HG2 GLU A 1 0.768 5.978 5.069 1.00 0.00 H new ATOM 0 HG3 GLU A 1 1.984 7.201 4.753 1.00 0.00 H new ATOM 17 N CYS A 2 0.118 5.591 1.856 1.00 0.00 N ATOM 18 CA CYS A 2 0.688 4.448 1.164 1.00 0.00 C ATOM 19 C CYS A 2 1.055 4.880 -0.257 1.00 0.00 C ATOM 20 O CYS A 2 0.181 5.034 -1.108 1.00 0.00 O ATOM 21 CB CYS A 2 -0.266 3.251 1.167 1.00 0.00 C ATOM 22 SG CYS A 2 0.276 1.840 2.198 1.00 0.00 S ATOM 0 H CYS A 2 0.294 6.491 1.410 1.00 0.00 H new ATOM 0 HA CYS A 2 1.586 4.116 1.685 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.243 3.584 1.517 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.395 2.905 0.142 1.00 0.00 H new ATOM 27 N CYS A 3 2.350 5.065 -0.469 1.00 0.00 N ATOM 28 CA CYS A 3 2.844 5.477 -1.771 1.00 0.00 C ATOM 29 C CYS A 3 4.226 4.854 -1.980 1.00 0.00 C ATOM 30 O CYS A 3 5.163 5.537 -2.391 1.00 0.00 O ATOM 31 CB CYS A 3 2.878 7.000 -1.908 1.00 0.00 C ATOM 32 SG CYS A 3 2.860 7.618 -3.630 1.00 0.00 S ATOM 0 H CYS A 3 3.072 4.937 0.240 1.00 0.00 H new ATOM 0 HA CYS A 3 2.166 5.124 -2.548 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.021 7.417 -1.378 1.00 0.00 H new ATOM 0 HB3 CYS A 3 3.773 7.375 -1.412 1.00 0.00 H new HETATM 37 N PBF A 4 4.361 3.544 -1.695 1.00 0.00 N HETATM 38 C PBF A 4 5.091 1.265 -2.646 1.00 0.00 C HETATM 39 O PBF A 4 4.019 0.762 -2.300 1.00 0.00 O HETATM 40 CA PBF A 4 5.510 2.698 -2.157 1.00 0.00 C HETATM 41 CB PBF A 4 6.744 2.698 -1.186 1.00 0.00 C HETATM 42 CG PBF A 4 6.737 1.686 -0.013 1.00 0.00 C HETATM 43 CD1 PBF A 4 7.933 1.192 0.514 1.00 0.00 C HETATM 44 CD2 PBF A 4 5.533 1.378 0.621 1.00 0.00 C HETATM 45 CE1 PBF A 4 7.929 0.475 1.706 1.00 0.00 C HETATM 46 CE2 PBF A 4 5.528 0.640 1.801 1.00 0.00 C HETATM 47 CZ PBF A 4 6.730 0.204 2.385 1.00 0.00 C HETATM 48 CN1 PBF A 4 6.784 -0.468 3.746 1.00 0.00 C HETATM 49 ON2 PBF A 4 7.828 -1.083 4.017 1.00 0.00 O HETATM 50 CT PBF A 4 5.694 -0.426 4.810 1.00 0.00 C HETATM 51 CI1 PBF A 4 5.022 -1.615 5.147 1.00 0.00 C HETATM 52 CI2 PBF A 4 5.302 0.759 5.459 1.00 0.00 C HETATM 53 CK1 PBF A 4 4.018 -1.623 6.112 1.00 0.00 C HETATM 54 CK2 PBF A 4 4.298 0.750 6.423 1.00 0.00 C HETATM 55 CL PBF A 4 3.661 -0.441 6.749 1.00 0.00 C HETATM 0 HK2 PBF A 4 4.012 1.676 6.922 1.00 0.00 H new HETATM 0 HK1 PBF A 4 3.513 -2.555 6.367 1.00 0.00 H new HETATM 0 HI2 PBF A 4 5.792 1.698 5.203 1.00 0.00 H new HETATM 0 HI1 PBF A 4 5.291 -2.544 4.645 1.00 0.00 H new HETATM 0 HE2 PBF A 4 4.579 0.397 2.279 1.00 0.00 H new HETATM 0 HE1 PBF A 4 8.872 0.118 2.120 1.00 0.00 H new HETATM 0 HD2 PBF A 4 4.591 1.717 0.190 1.00 0.00 H new HETATM 0 HD1 PBF A 4 8.872 1.369 -0.010 1.00 0.00 H new HETATM 0 HCL PBF A 4 2.878 -0.448 7.507 1.00 0.00 H new HETATM 0 HCA PBF A 4 5.870 3.205 -3.053 1.00 0.00 H new HETATM 0 HB3 PBF A 4 7.639 2.516 -1.781 1.00 0.00 H new HETATM 0 HB2 PBF A 4 6.840 3.699 -0.765 1.00 0.00 H new HETATM 0 H PBF A 4 3.412 3.171 -1.718 1.00 0.00 H new ATOM 69 N PRO A 5 5.984 0.669 -3.477 1.00 0.00 N ATOM 70 CA PRO A 5 5.729 -0.648 -4.035 1.00 0.00 C ATOM 71 C PRO A 5 5.932 -1.738 -2.981 1.00 0.00 C ATOM 72 O PRO A 5 5.769 -2.923 -3.270 1.00 0.00 O ATOM 73 CB PRO A 5 6.687 -0.770 -5.209 1.00 0.00 C ATOM 74 CG PRO A 5 7.760 0.283 -4.982 1.00 0.00 C ATOM 75 CD PRO A 5 7.261 1.234 -3.907 1.00 0.00 C ATOM 0 HA PRO A 5 4.698 -0.773 -4.365 1.00 0.00 H new ATOM 0 HB2 PRO A 5 7.123 -1.768 -5.256 1.00 0.00 H new ATOM 0 HB3 PRO A 5 6.170 -0.604 -6.154 1.00 0.00 H new ATOM 0 HG2 PRO A 5 8.695 -0.185 -4.673 1.00 0.00 H new ATOM 0 HG3 PRO A 5 7.965 0.825 -5.906 1.00 0.00 H new ATOM 0 HD2 PRO A 5 7.965 1.299 -3.077 1.00 0.00 H new ATOM 0 HD3 PRO A 5 7.136 2.244 -4.298 1.00 0.00 H new ATOM 83 N ALA A 6 6.284 -1.300 -1.782 1.00 0.00 N ATOM 84 CA ALA A 6 6.510 -2.224 -0.684 1.00 0.00 C ATOM 85 C ALA A 6 5.296 -2.210 0.247 1.00 0.00 C ATOM 86 O ALA A 6 5.343 -2.767 1.343 1.00 0.00 O ATOM 87 CB ALA A 6 7.804 -1.849 0.041 1.00 0.00 C ATOM 0 H ALA A 6 6.418 -0.317 -1.546 1.00 0.00 H new ATOM 0 HA ALA A 6 6.628 -3.241 -1.057 1.00 0.00 H new ATOM 0 HB1 ALA A 6 7.974 -2.542 0.865 1.00 0.00 H new ATOM 0 HB2 ALA A 6 8.640 -1.902 -0.656 1.00 0.00 H new ATOM 0 HB3 ALA A 6 7.721 -0.835 0.432 1.00 0.00 H new ATOM 93 N CYS A 7 4.236 -1.569 -0.224 1.00 0.00 N ATOM 94 CA CYS A 7 3.012 -1.475 0.553 1.00 0.00 C ATOM 95 C CYS A 7 2.223 -2.773 0.364 1.00 0.00 C ATOM 96 O CYS A 7 1.336 -3.085 1.157 1.00 0.00 O ATOM 97 CB CYS A 7 2.189 -0.245 0.166 1.00 0.00 C ATOM 98 SG CYS A 7 2.168 1.089 1.418 1.00 0.00 S ATOM 0 H CYS A 7 4.200 -1.110 -1.134 1.00 0.00 H new ATOM 0 HA CYS A 7 3.256 -1.349 1.608 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.581 0.158 -0.768 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.163 -0.558 -0.028 1.00 0.00 H new ATOM 103 N GLY A 8 2.574 -3.493 -0.691 1.00 0.00 N ATOM 104 CA GLY A 8 1.910 -4.749 -0.995 1.00 0.00 C ATOM 105 C GLY A 8 1.276 -4.712 -2.386 1.00 0.00 C ATOM 106 O GLY A 8 1.962 -4.476 -3.379 1.00 0.00 O ATOM 0 H GLY A 8 3.310 -3.230 -1.346 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.629 -5.567 -0.941 1.00 0.00 H new ATOM 0 HA3 GLY A 8 1.143 -4.949 -0.247 1.00 0.00 H new ATOM 110 N ARG A 9 -0.028 -4.948 -2.414 1.00 0.00 N ATOM 111 CA ARG A 9 -0.762 -4.944 -3.668 1.00 0.00 C ATOM 112 C ARG A 9 -1.820 -3.839 -3.660 1.00 0.00 C ATOM 113 O ARG A 9 -2.619 -3.732 -4.589 1.00 0.00 O ATOM 114 CB ARG A 9 -1.445 -6.292 -3.910 1.00 0.00 C ATOM 115 CG ARG A 9 -2.514 -6.564 -2.850 1.00 0.00 C ATOM 116 CD ARG A 9 -3.054 -7.991 -2.969 1.00 0.00 C ATOM 117 NE ARG A 9 -4.425 -8.061 -2.416 1.00 0.00 N ATOM 118 CZ ARG A 9 -5.484 -7.401 -2.933 1.00 0.00 C ATOM 119 NH1 ARG A 9 -5.338 -6.616 -4.021 1.00 0.00 N ATOM 120 NH2 ARG A 9 -6.664 -7.537 -2.358 1.00 0.00 N ATOM 0 H ARG A 9 -0.595 -5.143 -1.589 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.047 -4.762 -4.470 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.900 -6.300 -4.901 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.701 -7.089 -3.894 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.093 -6.413 -1.856 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.331 -5.852 -2.962 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -3.058 -8.301 -4.014 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -2.402 -8.681 -2.434 1.00 0.00 H new ATOM 0 HE ARG A 9 -4.580 -8.644 -1.593 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -4.422 -6.517 -4.460 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -6.143 -6.121 -4.405 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -6.765 -8.133 -1.537 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -7.475 -7.046 -2.735 1.00 0.00 H new ATOM 133 N HIS A 10 -1.792 -3.045 -2.599 1.00 0.00 N ATOM 134 CA HIS A 10 -2.739 -1.951 -2.458 1.00 0.00 C ATOM 135 C HIS A 10 -2.022 -0.619 -2.685 1.00 0.00 C ATOM 136 O HIS A 10 -2.464 0.419 -2.196 1.00 0.00 O ATOM 137 CB HIS A 10 -3.449 -2.019 -1.105 1.00 0.00 C ATOM 138 CG HIS A 10 -4.956 -1.983 -1.199 1.00 0.00 C ATOM 139 ND1 HIS A 10 -5.736 -3.125 -1.176 1.00 0.00 N ATOM 140 CD2 HIS A 10 -5.816 -0.931 -1.317 1.00 0.00 C ATOM 141 CE1 HIS A 10 -7.007 -2.766 -1.276 1.00 0.00 C ATOM 142 NE2 HIS A 10 -7.055 -1.405 -1.364 1.00 0.00 N ATOM 0 H HIS A 10 -1.129 -3.137 -1.829 1.00 0.00 H new ATOM 0 HA HIS A 10 -3.517 -2.039 -3.216 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -3.149 -2.934 -0.594 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -3.114 -1.185 -0.488 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -5.536 0.111 -1.364 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -7.856 -3.433 -1.286 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -7.903 -0.845 -1.451 1.00 0.00 H new ATOM 150 N TYR A 11 -0.927 -0.692 -3.428 1.00 0.00 N ATOM 151 CA TYR A 11 -0.144 0.495 -3.726 1.00 0.00 C ATOM 152 C TYR A 11 -1.032 1.613 -4.277 1.00 0.00 C ATOM 153 O TYR A 11 -1.558 1.504 -5.383 1.00 0.00 O ATOM 154 CB TYR A 11 0.859 0.080 -4.803 1.00 0.00 C ATOM 155 CG TYR A 11 1.807 1.200 -5.236 1.00 0.00 C ATOM 156 CD1 TYR A 11 2.135 2.207 -4.351 1.00 0.00 C ATOM 157 CD2 TYR A 11 2.334 1.203 -6.512 1.00 0.00 C ATOM 158 CE1 TYR A 11 3.027 3.261 -4.759 1.00 0.00 C ATOM 159 CE2 TYR A 11 3.226 2.258 -6.919 1.00 0.00 C ATOM 160 CZ TYR A 11 3.529 3.235 -6.023 1.00 0.00 C ATOM 161 OH TYR A 11 4.371 4.230 -6.408 1.00 0.00 O ATOM 0 H TYR A 11 -0.564 -1.555 -3.832 1.00 0.00 H new ATOM 0 HA TYR A 11 0.342 0.870 -2.825 1.00 0.00 H new ATOM 0 HB2 TYR A 11 1.449 -0.758 -4.432 1.00 0.00 H new ATOM 0 HB3 TYR A 11 0.312 -0.277 -5.676 1.00 0.00 H new ATOM 0 HD1 TYR A 11 1.723 2.204 -3.353 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.078 0.415 -7.204 1.00 0.00 H new ATOM 0 HE1 TYR A 11 3.292 4.055 -4.076 1.00 0.00 H new ATOM 0 HE2 TYR A 11 3.645 2.273 -7.914 1.00 0.00 H new ATOM 0 HH TYR A 11 4.651 4.081 -7.335 1.00 0.00 H new ATOM 171 N SER A 12 -1.171 2.662 -3.479 1.00 0.00 N ATOM 172 CA SER A 12 -1.986 3.798 -3.873 1.00 0.00 C ATOM 173 C SER A 12 -1.119 5.055 -3.972 1.00 0.00 C ATOM 174 O SER A 12 -0.010 5.092 -3.440 1.00 0.00 O ATOM 175 CB SER A 12 -3.134 4.022 -2.886 1.00 0.00 C ATOM 176 OG SER A 12 -3.853 5.219 -3.166 1.00 0.00 O ATOM 0 H SER A 12 -0.733 2.749 -2.562 1.00 0.00 H new ATOM 0 HA SER A 12 -2.419 3.585 -4.850 1.00 0.00 H new ATOM 0 HB2 SER A 12 -3.816 3.172 -2.924 1.00 0.00 H new ATOM 0 HB3 SER A 12 -2.737 4.067 -1.872 1.00 0.00 H new ATOM 0 HG SER A 12 -4.578 5.325 -2.515 1.00 0.00 H new ATOM 182 N CYS A 13 -1.657 6.054 -4.657 1.00 0.00 N ATOM 183 CA CYS A 13 -0.946 7.309 -4.832 1.00 0.00 C ATOM 184 C CYS A 13 0.273 7.051 -5.721 1.00 0.00 C ATOM 185 O CYS A 13 0.289 6.095 -6.495 1.00 0.00 O ATOM 186 CB CYS A 13 -0.552 7.928 -3.490 1.00 0.00 C ATOM 187 SG CYS A 13 0.998 8.901 -3.518 1.00 0.00 S ATOM 0 H CYS A 13 -2.577 6.020 -5.097 1.00 0.00 H new ATOM 0 HA CYS A 13 -1.600 8.035 -5.315 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.363 8.573 -3.151 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.450 7.130 -2.754 1.00 0.00 H new TER 192 CYS A 13