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+ -108:sc= 0.112 (180deg=0) USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=-0.087) USER MOD Single : A 11 TYR OH : rot -30:sc= -0.15 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -5.191 4.024 3.829 1.00 0.00 N ATOM 2 CA GLU A 1 -4.125 4.720 3.128 1.00 0.00 C ATOM 3 C GLU A 1 -3.120 3.716 2.560 1.00 0.00 C ATOM 4 O GLU A 1 -3.249 2.512 2.776 1.00 0.00 O ATOM 5 CB GLU A 1 -3.433 5.729 4.047 1.00 0.00 C ATOM 6 CG GLU A 1 -4.072 7.113 3.922 1.00 0.00 C ATOM 7 CD GLU A 1 -3.354 7.956 2.866 1.00 0.00 C ATOM 8 OE1 GLU A 1 -3.138 7.485 1.739 1.00 0.00 O ATOM 9 OE2 GLU A 1 -3.018 9.140 3.250 1.00 0.00 O ATOM 0 H1 GLU A 1 -6.067 4.079 3.271 1.00 0.00 H new ATOM 0 H2 GLU A 1 -4.927 3.027 3.961 1.00 0.00 H new ATOM 0 H3 GLU A 1 -5.343 4.467 4.757 1.00 0.00 H new ATOM 0 HA GLU A 1 -4.563 5.275 2.298 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -3.496 5.388 5.080 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -2.374 5.789 3.795 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -5.124 7.009 3.656 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -4.036 7.622 4.885 1.00 0.00 H new ATOM 17 N CYS A 2 -2.141 4.249 1.843 1.00 0.00 N ATOM 18 CA CYS A 2 -1.114 3.415 1.242 1.00 0.00 C ATOM 19 C CYS A 2 -0.464 4.201 0.102 1.00 0.00 C ATOM 20 O CYS A 2 -1.149 4.660 -0.810 1.00 0.00 O ATOM 21 CB CYS A 2 -1.682 2.077 0.762 1.00 0.00 C ATOM 22 SG CYS A 2 -1.358 0.662 1.876 1.00 0.00 S ATOM 0 H CYS A 2 -2.037 5.248 1.665 1.00 0.00 H new ATOM 0 HA CYS A 2 -0.359 3.168 1.988 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -2.759 2.181 0.633 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.264 1.852 -0.219 1.00 0.00 H new ATOM 27 N CYS A 3 0.852 4.330 0.191 1.00 0.00 N ATOM 28 CA CYS A 3 1.603 5.053 -0.822 1.00 0.00 C ATOM 29 C CYS A 3 3.074 4.648 -0.709 1.00 0.00 C ATOM 30 O CYS A 3 3.963 5.493 -0.803 1.00 0.00 O ATOM 31 CB CYS A 3 1.415 6.566 -0.693 1.00 0.00 C ATOM 32 SG CYS A 3 1.798 7.518 -2.209 1.00 0.00 S ATOM 0 H CYS A 3 1.417 3.946 0.948 1.00 0.00 H new ATOM 0 HA CYS A 3 1.230 4.790 -1.812 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.383 6.767 -0.406 1.00 0.00 H new ATOM 0 HB3 CYS A 3 2.048 6.929 0.117 1.00 0.00 H new HETATM 37 N PBF A 4 3.341 3.343 -0.504 1.00 0.00 N HETATM 38 C PBF A 4 4.634 1.289 -1.361 1.00 0.00 C HETATM 39 O PBF A 4 3.604 0.609 -1.323 1.00 0.00 O HETATM 40 CA PBF A 4 4.688 2.718 -0.713 1.00 0.00 C HETATM 41 CB PBF A 4 5.644 2.813 0.529 1.00 0.00 C HETATM 42 CG PBF A 4 5.529 1.710 1.612 1.00 0.00 C HETATM 43 CD1 PBF A 4 6.626 1.369 2.407 1.00 0.00 C HETATM 44 CD2 PBF A 4 4.280 1.156 1.897 1.00 0.00 C HETATM 45 CE1 PBF A 4 6.456 0.555 3.522 1.00 0.00 C HETATM 46 CE2 PBF A 4 4.116 0.323 3.000 1.00 0.00 C HETATM 47 CZ PBF A 4 5.194 0.035 3.854 1.00 0.00 C HETATM 48 CN1 PBF A 4 5.030 -0.741 5.150 1.00 0.00 C HETATM 49 ON2 PBF A 4 5.226 -0.108 6.200 1.00 0.00 O HETATM 50 CT PBF A 4 4.619 -2.202 5.273 1.00 0.00 C HETATM 51 CI1 PBF A 4 3.291 -2.566 4.984 1.00 0.00 C HETATM 52 CI2 PBF A 4 5.502 -3.214 5.692 1.00 0.00 C HETATM 53 CK1 PBF A 4 2.871 -3.890 5.084 1.00 0.00 C HETATM 54 CK2 PBF A 4 5.082 -4.537 5.793 1.00 0.00 C HETATM 55 CL PBF A 4 3.769 -4.871 5.486 1.00 0.00 C HETATM 0 HK2 PBF A 4 5.782 -5.309 6.112 1.00 0.00 H new HETATM 0 HK1 PBF A 4 1.841 -4.156 4.848 1.00 0.00 H new HETATM 0 HI2 PBF A 4 6.532 -2.958 5.942 1.00 0.00 H new HETATM 0 HI1 PBF A 4 2.580 -1.799 4.677 1.00 0.00 H new HETATM 0 HE2 PBF A 4 3.138 -0.112 3.204 1.00 0.00 H new HETATM 0 HE1 PBF A 4 7.316 0.317 4.148 1.00 0.00 H new HETATM 0 HD2 PBF A 4 3.429 1.377 1.253 1.00 0.00 H new HETATM 0 HD1 PBF A 4 7.618 1.742 2.153 1.00 0.00 H new HETATM 0 HCL PBF A 4 3.442 -5.908 5.561 1.00 0.00 H new HETATM 0 HCA PBF A 4 5.160 3.348 -1.467 1.00 0.00 H new HETATM 0 HB3 PBF A 4 6.671 2.818 0.163 1.00 0.00 H new HETATM 0 HB2 PBF A 4 5.473 3.776 1.011 1.00 0.00 H new HETATM 0 H PBF A 4 2.497 2.839 -0.777 1.00 0.00 H new ATOM 69 N PRO A 5 5.784 0.901 -1.969 1.00 0.00 N ATOM 70 CA PRO A 5 5.885 -0.385 -2.637 1.00 0.00 C ATOM 71 C PRO A 5 5.999 -1.524 -1.621 1.00 0.00 C ATOM 72 O PRO A 5 6.099 -2.690 -1.999 1.00 0.00 O ATOM 73 CB PRO A 5 7.105 -0.267 -3.536 1.00 0.00 C ATOM 74 CG PRO A 5 7.909 0.904 -2.995 1.00 0.00 C ATOM 75 CD PRO A 5 7.020 1.676 -2.034 1.00 0.00 C ATOM 0 HA PRO A 5 4.997 -0.625 -3.222 1.00 0.00 H new ATOM 0 HB2 PRO A 5 7.693 -1.185 -3.520 1.00 0.00 H new ATOM 0 HB3 PRO A 5 6.812 -0.094 -4.572 1.00 0.00 H new ATOM 0 HG2 PRO A 5 8.804 0.549 -2.485 1.00 0.00 H new ATOM 0 HG3 PRO A 5 8.240 1.548 -3.809 1.00 0.00 H new ATOM 0 HD2 PRO A 5 7.483 1.766 -1.051 1.00 0.00 H new ATOM 0 HD3 PRO A 5 6.834 2.688 -2.393 1.00 0.00 H new ATOM 83 N ALA A 6 5.979 -1.145 -0.352 1.00 0.00 N ATOM 84 CA ALA A 6 6.079 -2.120 0.721 1.00 0.00 C ATOM 85 C ALA A 6 4.688 -2.375 1.304 1.00 0.00 C ATOM 86 O ALA A 6 4.552 -3.041 2.329 1.00 0.00 O ATOM 87 CB ALA A 6 7.070 -1.621 1.775 1.00 0.00 C ATOM 0 H ALA A 6 5.895 -0.177 -0.042 1.00 0.00 H new ATOM 0 HA ALA A 6 6.457 -3.069 0.342 1.00 0.00 H new ATOM 0 HB1 ALA A 6 7.145 -2.353 2.580 1.00 0.00 H new ATOM 0 HB2 ALA A 6 8.050 -1.484 1.317 1.00 0.00 H new ATOM 0 HB3 ALA A 6 6.723 -0.671 2.180 1.00 0.00 H new ATOM 93 N CYS A 7 3.688 -1.831 0.625 1.00 0.00 N ATOM 94 CA CYS A 7 2.312 -1.991 1.062 1.00 0.00 C ATOM 95 C CYS A 7 1.773 -3.301 0.483 1.00 0.00 C ATOM 96 O CYS A 7 0.849 -3.894 1.037 1.00 0.00 O ATOM 97 CB CYS A 7 1.448 -0.792 0.664 1.00 0.00 C ATOM 98 SG CYS A 7 0.754 0.154 2.067 1.00 0.00 S ATOM 0 H CYS A 7 3.804 -1.279 -0.225 1.00 0.00 H new ATOM 0 HA CYS A 7 2.277 -2.034 2.151 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.047 -0.118 0.051 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.627 -1.145 0.041 1.00 0.00 H new ATOM 103 N GLY A 8 2.373 -3.712 -0.624 1.00 0.00 N ATOM 104 CA GLY A 8 1.965 -4.941 -1.284 1.00 0.00 C ATOM 105 C GLY A 8 1.341 -4.648 -2.650 1.00 0.00 C ATOM 106 O GLY A 8 2.018 -4.162 -3.554 1.00 0.00 O ATOM 0 H GLY A 8 3.138 -3.216 -1.081 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.828 -5.596 -1.407 1.00 0.00 H new ATOM 0 HA3 GLY A 8 1.248 -5.473 -0.659 1.00 0.00 H new ATOM 110 N ARG A 9 0.056 -4.955 -2.756 1.00 0.00 N ATOM 111 CA ARG A 9 -0.667 -4.731 -3.996 1.00 0.00 C ATOM 112 C ARG A 9 -1.767 -3.689 -3.788 1.00 0.00 C ATOM 113 O ARG A 9 -2.576 -3.448 -4.683 1.00 0.00 O ATOM 114 CB ARG A 9 -1.293 -6.029 -4.511 1.00 0.00 C ATOM 115 CG ARG A 9 -2.376 -6.532 -3.554 1.00 0.00 C ATOM 116 CD ARG A 9 -2.721 -7.995 -3.837 1.00 0.00 C ATOM 117 NE ARG A 9 -3.865 -8.073 -4.774 1.00 0.00 N ATOM 118 CZ ARG A 9 -5.094 -7.583 -4.510 1.00 0.00 C ATOM 119 NH1 ARG A 9 -5.351 -6.975 -3.332 1.00 0.00 N ATOM 120 NH2 ARG A 9 -6.042 -7.707 -5.420 1.00 0.00 N ATOM 0 H ARG A 9 -0.503 -5.357 -2.003 1.00 0.00 H new ATOM 0 HA ARG A 9 0.047 -4.368 -4.735 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.724 -5.863 -5.498 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.521 -6.790 -4.624 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.033 -6.428 -2.524 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.270 -5.917 -3.656 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.857 -8.505 -4.262 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -2.967 -8.506 -2.906 1.00 0.00 H new ATOM 0 HE ARG A 9 -3.714 -8.526 -5.676 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -4.613 -6.883 -2.634 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -6.283 -6.607 -3.140 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -5.840 -8.168 -6.307 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -6.976 -7.342 -5.236 1.00 0.00 H new ATOM 133 N HIS A 10 -1.763 -3.099 -2.601 1.00 0.00 N ATOM 134 CA HIS A 10 -2.751 -2.089 -2.264 1.00 0.00 C ATOM 135 C HIS A 10 -2.086 -0.711 -2.233 1.00 0.00 C ATOM 136 O HIS A 10 -2.578 0.205 -1.576 1.00 0.00 O ATOM 137 CB HIS A 10 -3.457 -2.436 -0.952 1.00 0.00 C ATOM 138 CG HIS A 10 -4.924 -2.757 -1.110 1.00 0.00 C ATOM 139 ND1 HIS A 10 -5.390 -3.721 -1.987 1.00 0.00 N ATOM 140 CD2 HIS A 10 -6.023 -2.232 -0.495 1.00 0.00 C ATOM 141 CE1 HIS A 10 -6.711 -3.765 -1.896 1.00 0.00 C ATOM 142 NE2 HIS A 10 -7.101 -2.842 -0.971 1.00 0.00 N ATOM 0 H HIS A 10 -1.091 -3.302 -1.861 1.00 0.00 H new ATOM 0 HA HIS A 10 -3.526 -2.063 -3.030 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -2.956 -3.290 -0.497 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -3.351 -1.599 -0.262 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -6.017 -1.452 0.252 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -7.364 -4.417 -2.456 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -8.063 -2.652 -0.691 1.00 0.00 H new ATOM 150 N TYR A 11 -0.978 -0.608 -2.952 1.00 0.00 N ATOM 151 CA TYR A 11 -0.240 0.642 -3.015 1.00 0.00 C ATOM 152 C TYR A 11 -0.978 1.671 -3.875 1.00 0.00 C ATOM 153 O TYR A 11 -1.170 1.461 -5.072 1.00 0.00 O ATOM 154 CB TYR A 11 1.099 0.309 -3.676 1.00 0.00 C ATOM 155 CG TYR A 11 1.768 1.501 -4.363 1.00 0.00 C ATOM 156 CD1 TYR A 11 2.564 2.360 -3.634 1.00 0.00 C ATOM 157 CD2 TYR A 11 1.574 1.718 -5.712 1.00 0.00 C ATOM 158 CE1 TYR A 11 3.194 3.482 -4.280 1.00 0.00 C ATOM 159 CE2 TYR A 11 2.203 2.840 -6.359 1.00 0.00 C ATOM 160 CZ TYR A 11 2.982 3.667 -5.611 1.00 0.00 C ATOM 161 OH TYR A 11 3.577 4.727 -6.221 1.00 0.00 O ATOM 0 H TYR A 11 -0.573 -1.370 -3.496 1.00 0.00 H new ATOM 0 HA TYR A 11 -0.120 1.067 -2.019 1.00 0.00 H new ATOM 0 HB2 TYR A 11 1.776 -0.089 -2.920 1.00 0.00 H new ATOM 0 HB3 TYR A 11 0.943 -0.480 -4.411 1.00 0.00 H new ATOM 0 HD1 TYR A 11 2.715 2.191 -2.578 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.950 1.046 -6.283 1.00 0.00 H new ATOM 0 HE1 TYR A 11 3.820 4.161 -3.721 1.00 0.00 H new ATOM 0 HE2 TYR A 11 2.060 3.021 -7.414 1.00 0.00 H new ATOM 0 HH TYR A 11 3.682 5.458 -5.577 1.00 0.00 H new ATOM 171 N SER A 12 -1.370 2.760 -3.231 1.00 0.00 N ATOM 172 CA SER A 12 -2.082 3.822 -3.922 1.00 0.00 C ATOM 173 C SER A 12 -1.277 5.122 -3.854 1.00 0.00 C ATOM 174 O SER A 12 -0.961 5.604 -2.768 1.00 0.00 O ATOM 175 CB SER A 12 -3.476 4.029 -3.326 1.00 0.00 C ATOM 176 OG SER A 12 -4.465 4.215 -4.334 1.00 0.00 O ATOM 0 H SER A 12 -1.208 2.930 -2.238 1.00 0.00 H new ATOM 0 HA SER A 12 -2.202 3.531 -4.965 1.00 0.00 H new ATOM 0 HB2 SER A 12 -3.740 3.167 -2.714 1.00 0.00 H new ATOM 0 HB3 SER A 12 -3.463 4.897 -2.666 1.00 0.00 H new ATOM 0 HG SER A 12 -5.341 4.342 -3.913 1.00 0.00 H new ATOM 182 N CYS A 13 -0.970 5.652 -5.029 1.00 0.00 N ATOM 183 CA CYS A 13 -0.209 6.886 -5.117 1.00 0.00 C ATOM 184 C CYS A 13 -0.709 7.674 -6.329 1.00 0.00 C ATOM 185 O CYS A 13 0.027 7.867 -7.295 1.00 0.00 O ATOM 186 CB CYS A 13 1.296 6.618 -5.191 1.00 0.00 C ATOM 187 SG CYS A 13 2.067 6.121 -3.608 1.00 0.00 S ATOM 0 H CYS A 13 -1.235 5.249 -5.928 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.363 7.476 -4.214 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.475 5.835 -5.928 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.793 7.517 -5.554 1.00 0.00 H new TER 192 CYS A 13