USER MOD reduce.3.24.130724 H: found=0, std=0, add=89, rem=0, adj=5 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 Set 1.1: A 3 CYS SG : rot 130:sc= -9.27! USER MOD Set 1.2: A 13 CYS SG : rot -117:sc= -10.4! USER MOD Single : A 1 GLU N :NH3+ -143:sc= 0.0589 (180deg=0) USER MOD Single : A 10 HIS : no HD1:sc= -0.415 X(o=-0.41,f=-0.22) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -1.941 6.939 3.563 1.00 0.00 N ATOM 2 CA GLU A 1 -1.175 7.042 2.332 1.00 0.00 C ATOM 3 C GLU A 1 -0.498 5.706 2.015 1.00 0.00 C ATOM 4 O GLU A 1 -0.724 4.713 2.704 1.00 0.00 O ATOM 5 CB GLU A 1 -0.146 8.170 2.420 1.00 0.00 C ATOM 6 CG GLU A 1 -0.318 9.160 1.265 1.00 0.00 C ATOM 7 CD GLU A 1 0.993 9.892 0.971 1.00 0.00 C ATOM 8 OE1 GLU A 1 1.867 9.975 1.846 1.00 0.00 O ATOM 9 OE2 GLU A 1 1.086 10.385 -0.218 1.00 0.00 O ATOM 0 H1 GLU A 1 -2.815 7.496 3.476 1.00 0.00 H new ATOM 0 H2 GLU A 1 -2.182 5.943 3.740 1.00 0.00 H new ATOM 0 H3 GLU A 1 -1.375 7.304 4.356 1.00 0.00 H new ATOM 0 HA GLU A 1 -1.860 7.282 1.519 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -0.254 8.692 3.371 1.00 0.00 H new ATOM 0 HB3 GLU A 1 0.860 7.752 2.399 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -0.650 8.629 0.373 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -1.095 9.883 1.514 1.00 0.00 H new ATOM 17 N CYS A 2 0.318 5.726 0.971 1.00 0.00 N ATOM 18 CA CYS A 2 1.028 4.529 0.554 1.00 0.00 C ATOM 19 C CYS A 2 1.613 4.778 -0.837 1.00 0.00 C ATOM 20 O CYS A 2 0.902 4.696 -1.837 1.00 0.00 O ATOM 21 CB CYS A 2 0.124 3.296 0.581 1.00 0.00 C ATOM 22 SG CYS A 2 0.621 2.005 1.779 1.00 0.00 S ATOM 0 H CYS A 2 0.503 6.552 0.402 1.00 0.00 H new ATOM 0 HA CYS A 2 1.836 4.320 1.255 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -0.893 3.614 0.812 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.102 2.857 -0.416 1.00 0.00 H new ATOM 27 N CYS A 3 2.904 5.078 -0.857 1.00 0.00 N ATOM 28 CA CYS A 3 3.592 5.340 -2.110 1.00 0.00 C ATOM 29 C CYS A 3 4.868 4.496 -2.142 1.00 0.00 C ATOM 30 O CYS A 3 5.971 5.028 -2.035 1.00 0.00 O ATOM 31 CB CYS A 3 3.889 6.830 -2.292 1.00 0.00 C ATOM 32 SG CYS A 3 4.276 7.331 -4.009 1.00 0.00 S ATOM 0 H CYS A 3 3.491 5.145 -0.026 1.00 0.00 H new ATOM 0 HA CYS A 3 2.950 5.060 -2.946 1.00 0.00 H new ATOM 0 HB2 CYS A 3 3.028 7.403 -1.947 1.00 0.00 H new ATOM 0 HB3 CYS A 3 4.729 7.100 -1.652 1.00 0.00 H new ATOM 0 HG CYS A 3 3.547 8.356 -4.337 1.00 0.00 H new HETATM 37 N PBF A 4 4.723 3.164 -2.291 1.00 0.00 N HETATM 38 C PBF A 4 5.358 0.775 -3.011 1.00 0.00 C HETATM 39 O PBF A 4 4.274 0.352 -2.598 1.00 0.00 O HETATM 40 CA PBF A 4 5.833 2.237 -2.688 1.00 0.00 C HETATM 41 CB PBF A 4 7.093 2.301 -1.755 1.00 0.00 C HETATM 42 CG PBF A 4 7.088 1.424 -0.478 1.00 0.00 C HETATM 43 CD1 PBF A 4 8.274 1.150 0.208 1.00 0.00 C HETATM 44 CD2 PBF A 4 5.871 1.026 0.077 1.00 0.00 C HETATM 45 CE1 PBF A 4 8.234 0.566 1.470 1.00 0.00 C HETATM 46 CE2 PBF A 4 5.834 0.420 1.330 1.00 0.00 C HETATM 47 CZ PBF A 4 7.013 0.210 2.065 1.00 0.00 C HETATM 48 CN1 PBF A 4 7.007 -0.304 3.495 1.00 0.00 C HETATM 49 ON2 PBF A 4 7.185 0.541 4.386 1.00 0.00 O HETATM 50 CT PBF A 4 6.774 -1.746 3.927 1.00 0.00 C HETATM 51 CI1 PBF A 4 7.882 -2.595 4.104 1.00 0.00 C HETATM 52 CI2 PBF A 4 5.492 -2.286 4.133 1.00 0.00 C HETATM 53 CK1 PBF A 4 7.716 -3.920 4.496 1.00 0.00 C HETATM 54 CK2 PBF A 4 5.326 -3.611 4.525 1.00 0.00 C HETATM 55 CL PBF A 4 6.438 -4.424 4.708 1.00 0.00 C HETATM 0 HK2 PBF A 4 4.325 -4.011 4.688 1.00 0.00 H new HETATM 0 HK1 PBF A 4 8.586 -4.561 4.636 1.00 0.00 H new HETATM 0 HI2 PBF A 4 4.615 -1.657 3.983 1.00 0.00 H new HETATM 0 HI1 PBF A 4 8.887 -2.209 3.931 1.00 0.00 H new HETATM 0 HE2 PBF A 4 4.877 0.104 1.746 1.00 0.00 H new HETATM 0 HE1 PBF A 4 9.165 0.382 2.005 1.00 0.00 H new HETATM 0 HD2 PBF A 4 4.945 1.190 -0.473 1.00 0.00 H new HETATM 0 HD1 PBF A 4 9.234 1.395 -0.247 1.00 0.00 H new HETATM 0 HCL PBF A 4 6.308 -5.461 5.019 1.00 0.00 H new HETATM 0 HCA PBF A 4 6.182 2.633 -3.641 1.00 0.00 H new HETATM 0 HB3 PBF A 4 7.964 2.024 -2.349 1.00 0.00 H new HETATM 0 HB2 PBF A 4 7.232 3.338 -1.449 1.00 0.00 H new HETATM 0 H PBF A 4 3.763 2.822 -2.251 1.00 0.00 H new ATOM 69 N PRO A 5 6.217 0.060 -3.781 1.00 0.00 N ATOM 70 CA PRO A 5 5.908 -1.300 -4.187 1.00 0.00 C ATOM 71 C PRO A 5 6.090 -2.275 -3.021 1.00 0.00 C ATOM 72 O PRO A 5 5.883 -3.477 -3.175 1.00 0.00 O ATOM 73 CB PRO A 5 6.843 -1.586 -5.351 1.00 0.00 C ATOM 74 CG PRO A 5 7.954 -0.553 -5.256 1.00 0.00 C ATOM 75 CD PRO A 5 7.504 0.528 -4.286 1.00 0.00 C ATOM 0 HA PRO A 5 4.868 -1.422 -4.490 1.00 0.00 H new ATOM 0 HB2 PRO A 5 7.244 -2.598 -5.290 1.00 0.00 H new ATOM 0 HB3 PRO A 5 6.317 -1.508 -6.303 1.00 0.00 H new ATOM 0 HG2 PRO A 5 8.878 -1.017 -4.909 1.00 0.00 H new ATOM 0 HG3 PRO A 5 8.161 -0.124 -6.236 1.00 0.00 H new ATOM 0 HD2 PRO A 5 8.223 0.659 -3.477 1.00 0.00 H new ATOM 0 HD3 PRO A 5 7.407 1.492 -4.785 1.00 0.00 H new ATOM 83 N ALA A 6 6.476 -1.719 -1.882 1.00 0.00 N ATOM 84 CA ALA A 6 6.688 -2.524 -0.691 1.00 0.00 C ATOM 85 C ALA A 6 5.463 -2.414 0.219 1.00 0.00 C ATOM 86 O ALA A 6 5.475 -2.909 1.345 1.00 0.00 O ATOM 87 CB ALA A 6 7.974 -2.075 0.006 1.00 0.00 C ATOM 0 H ALA A 6 6.647 -0.721 -1.759 1.00 0.00 H new ATOM 0 HA ALA A 6 6.809 -3.575 -0.955 1.00 0.00 H new ATOM 0 HB1 ALA A 6 8.133 -2.679 0.900 1.00 0.00 H new ATOM 0 HB2 ALA A 6 8.818 -2.200 -0.672 1.00 0.00 H new ATOM 0 HB3 ALA A 6 7.888 -1.026 0.288 1.00 0.00 H new ATOM 93 N CYS A 7 4.435 -1.761 -0.303 1.00 0.00 N ATOM 94 CA CYS A 7 3.205 -1.579 0.449 1.00 0.00 C ATOM 95 C CYS A 7 2.346 -2.833 0.275 1.00 0.00 C ATOM 96 O CYS A 7 1.460 -3.100 1.085 1.00 0.00 O ATOM 97 CB CYS A 7 2.461 -0.313 0.018 1.00 0.00 C ATOM 98 SG CYS A 7 2.452 1.032 1.259 1.00 0.00 S ATOM 0 H CYS A 7 4.429 -1.352 -1.237 1.00 0.00 H new ATOM 0 HA CYS A 7 3.438 -1.443 1.505 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.913 0.062 -0.900 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.430 -0.577 -0.219 1.00 0.00 H new ATOM 103 N GLY A 8 2.639 -3.570 -0.787 1.00 0.00 N ATOM 104 CA GLY A 8 1.905 -4.789 -1.078 1.00 0.00 C ATOM 105 C GLY A 8 1.270 -4.729 -2.468 1.00 0.00 C ATOM 106 O GLY A 8 1.967 -4.547 -3.465 1.00 0.00 O ATOM 0 H GLY A 8 3.375 -3.346 -1.456 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.577 -5.645 -1.018 1.00 0.00 H new ATOM 0 HA3 GLY A 8 1.130 -4.939 -0.327 1.00 0.00 H new ATOM 110 N ARG A 9 -0.046 -4.884 -2.490 1.00 0.00 N ATOM 111 CA ARG A 9 -0.783 -4.850 -3.742 1.00 0.00 C ATOM 112 C ARG A 9 -1.843 -3.748 -3.703 1.00 0.00 C ATOM 113 O ARG A 9 -2.649 -3.624 -4.625 1.00 0.00 O ATOM 114 CB ARG A 9 -1.462 -6.192 -4.019 1.00 0.00 C ATOM 115 CG ARG A 9 -2.575 -6.463 -3.004 1.00 0.00 C ATOM 116 CD ARG A 9 -3.170 -7.858 -3.202 1.00 0.00 C ATOM 117 NE ARG A 9 -4.556 -7.895 -2.685 1.00 0.00 N ATOM 118 CZ ARG A 9 -5.573 -7.165 -3.192 1.00 0.00 C ATOM 119 NH1 ARG A 9 -5.366 -6.334 -4.235 1.00 0.00 N ATOM 120 NH2 ARG A 9 -6.772 -7.277 -2.651 1.00 0.00 N ATOM 0 H ARG A 9 -0.621 -5.033 -1.661 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.070 -4.646 -4.541 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.876 -6.193 -5.027 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.724 -6.993 -3.977 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.179 -6.373 -1.992 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.358 -5.712 -3.108 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -3.161 -8.119 -4.260 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -2.560 -8.599 -2.685 1.00 0.00 H new ATOM 0 HE ARG A 9 -4.756 -8.510 -1.896 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -4.436 -6.254 -4.646 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -6.139 -5.786 -4.612 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -6.919 -7.907 -1.863 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -7.551 -6.733 -3.021 1.00 0.00 H new ATOM 133 N HIS A 10 -1.809 -2.975 -2.628 1.00 0.00 N ATOM 134 CA HIS A 10 -2.757 -1.887 -2.457 1.00 0.00 C ATOM 135 C HIS A 10 -2.037 -0.548 -2.625 1.00 0.00 C ATOM 136 O HIS A 10 -2.567 0.497 -2.251 1.00 0.00 O ATOM 137 CB HIS A 10 -3.483 -2.005 -1.115 1.00 0.00 C ATOM 138 CG HIS A 10 -2.564 -2.215 0.064 1.00 0.00 C ATOM 139 ND1 HIS A 10 -2.227 -3.471 0.538 1.00 0.00 N ATOM 140 CD2 HIS A 10 -1.916 -1.316 0.860 1.00 0.00 C ATOM 141 CE1 HIS A 10 -1.412 -3.323 1.572 1.00 0.00 C ATOM 142 NE2 HIS A 10 -1.221 -1.987 1.770 1.00 0.00 N ATOM 0 H HIS A 10 -1.139 -3.080 -1.866 1.00 0.00 H new ATOM 0 HA HIS A 10 -3.526 -1.946 -3.227 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -4.068 -1.101 -0.950 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -4.187 -2.836 -1.166 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -1.961 -0.241 0.766 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -0.976 -4.120 2.156 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -0.639 -1.572 2.498 1.00 0.00 H new ATOM 150 N TYR A 11 -0.840 -0.622 -3.189 1.00 0.00 N ATOM 151 CA TYR A 11 -0.042 0.571 -3.411 1.00 0.00 C ATOM 152 C TYR A 11 -0.841 1.631 -4.173 1.00 0.00 C ATOM 153 O TYR A 11 -0.957 1.566 -5.396 1.00 0.00 O ATOM 154 CB TYR A 11 1.145 0.131 -4.269 1.00 0.00 C ATOM 155 CG TYR A 11 1.768 1.258 -5.096 1.00 0.00 C ATOM 156 CD1 TYR A 11 2.072 2.464 -4.498 1.00 0.00 C ATOM 157 CD2 TYR A 11 2.027 1.068 -6.438 1.00 0.00 C ATOM 158 CE1 TYR A 11 2.658 3.525 -5.276 1.00 0.00 C ATOM 159 CE2 TYR A 11 2.613 2.128 -7.215 1.00 0.00 C ATOM 160 CZ TYR A 11 2.900 3.305 -6.596 1.00 0.00 C ATOM 161 OH TYR A 11 3.454 4.307 -7.330 1.00 0.00 O ATOM 0 H TYR A 11 -0.404 -1.490 -3.499 1.00 0.00 H new ATOM 0 HA TYR A 11 0.267 1.008 -2.461 1.00 0.00 H new ATOM 0 HB2 TYR A 11 1.910 -0.296 -3.621 1.00 0.00 H new ATOM 0 HB3 TYR A 11 0.819 -0.662 -4.942 1.00 0.00 H new ATOM 0 HD1 TYR A 11 1.871 2.612 -3.447 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.790 0.124 -6.905 1.00 0.00 H new ATOM 0 HE1 TYR A 11 2.900 4.474 -4.821 1.00 0.00 H new ATOM 0 HE2 TYR A 11 2.820 1.992 -8.266 1.00 0.00 H new ATOM 0 HH TYR A 11 3.571 4.008 -8.256 1.00 0.00 H new ATOM 171 N SER A 12 -1.371 2.582 -3.418 1.00 0.00 N ATOM 172 CA SER A 12 -2.156 3.654 -4.007 1.00 0.00 C ATOM 173 C SER A 12 -1.490 5.003 -3.730 1.00 0.00 C ATOM 174 O SER A 12 -1.316 5.388 -2.575 1.00 0.00 O ATOM 175 CB SER A 12 -3.588 3.648 -3.467 1.00 0.00 C ATOM 176 OG SER A 12 -4.400 4.633 -4.100 1.00 0.00 O ATOM 0 H SER A 12 -1.272 2.633 -2.404 1.00 0.00 H new ATOM 0 HA SER A 12 -2.202 3.493 -5.084 1.00 0.00 H new ATOM 0 HB2 SER A 12 -4.029 2.663 -3.618 1.00 0.00 H new ATOM 0 HB3 SER A 12 -3.571 3.828 -2.392 1.00 0.00 H new ATOM 0 HG SER A 12 -5.307 4.597 -3.730 1.00 0.00 H new ATOM 182 N CYS A 13 -1.135 5.684 -4.809 1.00 0.00 N ATOM 183 CA CYS A 13 -0.491 6.982 -4.697 1.00 0.00 C ATOM 184 C CYS A 13 -0.285 7.539 -6.107 1.00 0.00 C ATOM 185 O CYS A 13 -0.703 8.657 -6.404 1.00 0.00 O ATOM 186 CB CYS A 13 0.823 6.897 -3.919 1.00 0.00 C ATOM 187 SG CYS A 13 2.045 8.195 -4.332 1.00 0.00 S ATOM 0 H CYS A 13 -1.281 5.362 -5.766 1.00 0.00 H new ATOM 0 HA CYS A 13 -1.129 7.659 -4.129 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.602 6.952 -2.853 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.274 5.922 -4.101 1.00 0.00 H new ATOM 0 HG CYS A 13 3.110 7.644 -4.834 1.00 0.00 H new TER 192 CYS A 13