USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=2 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 HIS : no HD1:sc= -0.676 X(o=-0.68,f=-0.23) USER MOD Single : A 11 TYR OH : rot 180:sc= -0.16 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -3.538 6.635 1.026 1.00 0.00 N ATOM 2 CA GLU A 1 -2.462 6.576 2.000 1.00 0.00 C ATOM 3 C GLU A 1 -1.604 5.331 1.768 1.00 0.00 C ATOM 4 O GLU A 1 -1.790 4.312 2.432 1.00 0.00 O ATOM 5 CB GLU A 1 -3.012 6.605 3.428 1.00 0.00 C ATOM 6 CG GLU A 1 -2.968 8.021 4.004 1.00 0.00 C ATOM 7 CD GLU A 1 -1.538 8.567 4.009 1.00 0.00 C ATOM 8 OE1 GLU A 1 -0.629 7.918 4.547 1.00 0.00 O ATOM 9 OE2 GLU A 1 -1.388 9.707 3.425 1.00 0.00 O ATOM 0 H1 GLU A 1 -4.113 7.485 1.195 1.00 0.00 H new ATOM 0 H2 GLU A 1 -3.137 6.673 0.067 1.00 0.00 H new ATOM 0 H3 GLU A 1 -4.136 5.789 1.118 1.00 0.00 H new ATOM 0 HA GLU A 1 -1.833 7.456 1.871 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -4.038 6.238 3.434 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -2.430 5.934 4.059 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -3.609 8.677 3.415 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -3.363 8.017 5.020 1.00 0.00 H new ATOM 17 N CYS A 2 -0.682 5.454 0.825 1.00 0.00 N ATOM 18 CA CYS A 2 0.206 4.351 0.497 1.00 0.00 C ATOM 19 C CYS A 2 0.859 4.646 -0.855 1.00 0.00 C ATOM 20 O CYS A 2 0.226 4.501 -1.899 1.00 0.00 O ATOM 21 CB CYS A 2 -0.533 3.012 0.494 1.00 0.00 C ATOM 22 SG CYS A 2 -0.073 1.878 1.854 1.00 0.00 S ATOM 0 H CYS A 2 -0.530 6.301 0.277 1.00 0.00 H new ATOM 0 HA CYS A 2 0.979 4.263 1.261 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.605 3.204 0.547 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.346 2.512 -0.456 1.00 0.00 H new ATOM 27 N CYS A 3 2.118 5.054 -0.791 1.00 0.00 N ATOM 28 CA CYS A 3 2.864 5.370 -1.997 1.00 0.00 C ATOM 29 C CYS A 3 4.207 4.639 -1.937 1.00 0.00 C ATOM 30 O CYS A 3 5.255 5.268 -1.804 1.00 0.00 O ATOM 31 CB CYS A 3 3.044 6.879 -2.172 1.00 0.00 C ATOM 32 SG CYS A 3 4.194 7.366 -3.509 1.00 0.00 S ATOM 0 H CYS A 3 2.640 5.173 0.077 1.00 0.00 H new ATOM 0 HA CYS A 3 2.306 5.033 -2.871 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.070 7.326 -2.369 1.00 0.00 H new ATOM 0 HB3 CYS A 3 3.403 7.299 -1.232 1.00 0.00 H new HETATM 37 N PBF A 4 4.182 3.295 -2.035 1.00 0.00 N HETATM 38 C PBF A 4 5.047 0.951 -2.657 1.00 0.00 C HETATM 39 O PBF A 4 3.975 0.451 -2.304 1.00 0.00 O HETATM 40 CA PBF A 4 5.384 2.452 -2.343 1.00 0.00 C HETATM 41 CB PBF A 4 6.576 2.635 -1.339 1.00 0.00 C HETATM 42 CG PBF A 4 6.559 1.792 -0.038 1.00 0.00 C HETATM 43 CD1 PBF A 4 7.677 1.741 0.798 1.00 0.00 C HETATM 44 CD2 PBF A 4 5.366 1.198 0.378 1.00 0.00 C HETATM 45 CE1 PBF A 4 7.576 1.180 2.067 1.00 0.00 C HETATM 46 CE2 PBF A 4 5.274 0.616 1.639 1.00 0.00 C HETATM 47 CZ PBF A 4 6.368 0.627 2.521 1.00 0.00 C HETATM 48 CN1 PBF A 4 6.268 0.144 3.958 1.00 0.00 C HETATM 49 ON2 PBF A 4 5.752 0.928 4.770 1.00 0.00 O HETATM 50 CT PBF A 4 6.712 -1.218 4.478 1.00 0.00 C HETATM 51 CI1 PBF A 4 8.087 -1.477 4.627 1.00 0.00 C HETATM 52 CI2 PBF A 4 5.810 -2.250 4.792 1.00 0.00 C HETATM 53 CK1 PBF A 4 8.539 -2.707 5.097 1.00 0.00 C HETATM 54 CK2 PBF A 4 6.261 -3.480 5.262 1.00 0.00 C HETATM 55 CL PBF A 4 7.624 -3.704 5.416 1.00 0.00 C HETATM 0 HK2 PBF A 4 5.547 -4.266 5.509 1.00 0.00 H new HETATM 0 HK1 PBF A 4 9.607 -2.888 5.215 1.00 0.00 H new HETATM 0 HI2 PBF A 4 4.740 -2.084 4.665 1.00 0.00 H new HETATM 0 HI1 PBF A 4 8.810 -0.702 4.370 1.00 0.00 H new HETATM 0 HE2 PBF A 4 4.340 0.145 1.947 1.00 0.00 H new HETATM 0 HE1 PBF A 4 8.449 1.170 2.720 1.00 0.00 H new HETATM 0 HD2 PBF A 4 4.503 1.190 -0.288 1.00 0.00 H new HETATM 0 HD1 PBF A 4 8.631 2.142 0.455 1.00 0.00 H new HETATM 0 HCL PBF A 4 7.977 -4.666 5.789 1.00 0.00 H new HETATM 0 HCA PBF A 4 5.758 2.856 -3.284 1.00 0.00 H new HETATM 0 HB3 PBF A 4 7.500 2.411 -1.872 1.00 0.00 H new HETATM 0 HB2 PBF A 4 6.618 3.687 -1.056 1.00 0.00 H new HETATM 0 H PBF A 4 3.251 2.878 -2.043 1.00 0.00 H new ATOM 69 N PRO A 5 6.008 0.291 -3.352 1.00 0.00 N ATOM 70 CA PRO A 5 5.833 -1.098 -3.742 1.00 0.00 C ATOM 71 C PRO A 5 6.014 -2.031 -2.542 1.00 0.00 C ATOM 72 O PRO A 5 5.917 -3.249 -2.678 1.00 0.00 O ATOM 73 CB PRO A 5 6.862 -1.332 -4.836 1.00 0.00 C ATOM 74 CG PRO A 5 7.880 -0.213 -4.697 1.00 0.00 C ATOM 75 CD PRO A 5 7.285 0.849 -3.786 1.00 0.00 C ATOM 0 HA PRO A 5 4.828 -1.309 -4.107 1.00 0.00 H new ATOM 0 HB2 PRO A 5 7.336 -2.307 -4.724 1.00 0.00 H new ATOM 0 HB3 PRO A 5 6.395 -1.315 -5.821 1.00 0.00 H new ATOM 0 HG2 PRO A 5 8.812 -0.595 -4.280 1.00 0.00 H new ATOM 0 HG3 PRO A 5 8.117 0.211 -5.673 1.00 0.00 H new ATOM 0 HD2 PRO A 5 7.937 1.053 -2.937 1.00 0.00 H new ATOM 0 HD3 PRO A 5 7.146 1.792 -4.315 1.00 0.00 H new ATOM 83 N ALA A 6 6.275 -1.422 -1.394 1.00 0.00 N ATOM 84 CA ALA A 6 6.471 -2.183 -0.172 1.00 0.00 C ATOM 85 C ALA A 6 5.172 -2.183 0.637 1.00 0.00 C ATOM 86 O ALA A 6 5.138 -2.677 1.763 1.00 0.00 O ATOM 87 CB ALA A 6 7.646 -1.595 0.613 1.00 0.00 C ATOM 0 H ALA A 6 6.355 -0.411 -1.285 1.00 0.00 H new ATOM 0 HA ALA A 6 6.718 -3.220 -0.401 1.00 0.00 H new ATOM 0 HB1 ALA A 6 7.793 -2.166 1.530 1.00 0.00 H new ATOM 0 HB2 ALA A 6 8.550 -1.644 0.006 1.00 0.00 H new ATOM 0 HB3 ALA A 6 7.433 -0.556 0.863 1.00 0.00 H new ATOM 93 N CYS A 7 4.135 -1.624 0.031 1.00 0.00 N ATOM 94 CA CYS A 7 2.837 -1.553 0.681 1.00 0.00 C ATOM 95 C CYS A 7 2.073 -2.842 0.369 1.00 0.00 C ATOM 96 O CYS A 7 1.096 -3.166 1.041 1.00 0.00 O ATOM 97 CB CYS A 7 2.057 -0.309 0.252 1.00 0.00 C ATOM 98 SG CYS A 7 1.860 0.960 1.555 1.00 0.00 S ATOM 0 H CYS A 7 4.167 -1.216 -0.903 1.00 0.00 H new ATOM 0 HA CYS A 7 2.971 -1.463 1.759 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.562 0.143 -0.602 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.068 -0.617 -0.088 1.00 0.00 H new ATOM 103 N GLY A 8 2.548 -3.541 -0.651 1.00 0.00 N ATOM 104 CA GLY A 8 1.922 -4.787 -1.060 1.00 0.00 C ATOM 105 C GLY A 8 1.315 -4.662 -2.459 1.00 0.00 C ATOM 106 O GLY A 8 2.019 -4.357 -3.421 1.00 0.00 O ATOM 0 H GLY A 8 3.359 -3.268 -1.206 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.660 -5.589 -1.050 1.00 0.00 H new ATOM 0 HA3 GLY A 8 1.145 -5.060 -0.346 1.00 0.00 H new ATOM 110 N ARG A 9 0.014 -4.903 -2.528 1.00 0.00 N ATOM 111 CA ARG A 9 -0.697 -4.821 -3.793 1.00 0.00 C ATOM 112 C ARG A 9 -1.778 -3.740 -3.726 1.00 0.00 C ATOM 113 O ARG A 9 -2.573 -3.595 -4.652 1.00 0.00 O ATOM 114 CB ARG A 9 -1.346 -6.160 -4.148 1.00 0.00 C ATOM 115 CG ARG A 9 -2.460 -6.509 -3.159 1.00 0.00 C ATOM 116 CD ARG A 9 -3.004 -7.915 -3.420 1.00 0.00 C ATOM 117 NE ARG A 9 -3.569 -8.478 -2.173 1.00 0.00 N ATOM 118 CZ ARG A 9 -2.845 -8.731 -1.061 1.00 0.00 C ATOM 119 NH1 ARG A 9 -1.521 -8.472 -1.032 1.00 0.00 N ATOM 120 NH2 ARG A 9 -3.453 -9.235 -0.003 1.00 0.00 N ATOM 0 H ARG A 9 -0.567 -5.155 -1.728 1.00 0.00 H new ATOM 0 HA ARG A 9 0.029 -4.566 -4.565 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.753 -6.114 -5.158 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.591 -6.946 -4.143 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.079 -6.446 -2.140 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.267 -5.781 -3.243 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -3.771 -7.879 -4.193 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -2.207 -8.559 -3.791 1.00 0.00 H new ATOM 0 HE ARG A 9 -4.567 -8.688 -2.152 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -1.059 -8.082 -1.854 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -0.982 -8.666 -0.188 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -4.454 -9.427 -0.034 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -2.921 -9.432 0.845 1.00 0.00 H new ATOM 133 N HIS A 10 -1.771 -3.010 -2.620 1.00 0.00 N ATOM 134 CA HIS A 10 -2.741 -1.947 -2.420 1.00 0.00 C ATOM 135 C HIS A 10 -2.053 -0.589 -2.571 1.00 0.00 C ATOM 136 O HIS A 10 -2.521 0.412 -2.031 1.00 0.00 O ATOM 137 CB HIS A 10 -3.451 -2.105 -1.074 1.00 0.00 C ATOM 138 CG HIS A 10 -4.954 -1.979 -1.154 1.00 0.00 C ATOM 139 ND1 HIS A 10 -5.773 -2.065 -0.042 1.00 0.00 N ATOM 140 CD2 HIS A 10 -5.775 -1.770 -2.222 1.00 0.00 C ATOM 141 CE1 HIS A 10 -7.029 -1.915 -0.435 1.00 0.00 C ATOM 142 NE2 HIS A 10 -7.028 -1.733 -1.787 1.00 0.00 N ATOM 0 H HIS A 10 -1.109 -3.134 -1.854 1.00 0.00 H new ATOM 0 HA HIS A 10 -3.516 -2.010 -3.184 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -3.200 -3.079 -0.655 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -3.070 -1.353 -0.383 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -5.459 -1.654 -3.248 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -7.900 -1.934 0.203 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -7.854 -1.592 -2.368 1.00 0.00 H new ATOM 150 N TYR A 11 -0.951 -0.598 -3.307 1.00 0.00 N ATOM 151 CA TYR A 11 -0.193 0.620 -3.536 1.00 0.00 C ATOM 152 C TYR A 11 -1.066 1.694 -4.189 1.00 0.00 C ATOM 153 O TYR A 11 -1.393 1.599 -5.370 1.00 0.00 O ATOM 154 CB TYR A 11 0.934 0.241 -4.499 1.00 0.00 C ATOM 155 CG TYR A 11 1.480 1.417 -5.311 1.00 0.00 C ATOM 156 CD1 TYR A 11 2.530 2.167 -4.820 1.00 0.00 C ATOM 157 CD2 TYR A 11 0.923 1.729 -6.535 1.00 0.00 C ATOM 158 CE1 TYR A 11 3.044 3.273 -5.584 1.00 0.00 C ATOM 159 CE2 TYR A 11 1.437 2.836 -7.299 1.00 0.00 C ATOM 160 CZ TYR A 11 2.472 3.553 -6.786 1.00 0.00 C ATOM 161 OH TYR A 11 2.958 4.599 -7.508 1.00 0.00 O ATOM 0 H TYR A 11 -0.565 -1.430 -3.753 1.00 0.00 H new ATOM 0 HA TYR A 11 0.180 1.023 -2.594 1.00 0.00 H new ATOM 0 HB2 TYR A 11 1.750 -0.204 -3.930 1.00 0.00 H new ATOM 0 HB3 TYR A 11 0.570 -0.523 -5.185 1.00 0.00 H new ATOM 0 HD1 TYR A 11 2.966 1.924 -3.862 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.102 1.143 -6.920 1.00 0.00 H new ATOM 0 HE1 TYR A 11 3.865 3.867 -5.211 1.00 0.00 H new ATOM 0 HE2 TYR A 11 1.010 3.091 -8.258 1.00 0.00 H new ATOM 0 HH TYR A 11 2.455 4.681 -8.345 1.00 0.00 H new ATOM 171 N SER A 12 -1.418 2.691 -3.390 1.00 0.00 N ATOM 172 CA SER A 12 -2.246 3.782 -3.875 1.00 0.00 C ATOM 173 C SER A 12 -1.485 5.105 -3.766 1.00 0.00 C ATOM 174 O SER A 12 -1.535 5.770 -2.733 1.00 0.00 O ATOM 175 CB SER A 12 -3.562 3.861 -3.100 1.00 0.00 C ATOM 176 OG SER A 12 -4.558 3.002 -3.650 1.00 0.00 O ATOM 0 H SER A 12 -1.145 2.766 -2.410 1.00 0.00 H new ATOM 0 HA SER A 12 -2.483 3.592 -4.922 1.00 0.00 H new ATOM 0 HB2 SER A 12 -3.386 3.592 -2.058 1.00 0.00 H new ATOM 0 HB3 SER A 12 -3.926 4.889 -3.107 1.00 0.00 H new ATOM 0 HG SER A 12 -5.383 3.080 -3.126 1.00 0.00 H new ATOM 182 N CYS A 13 -0.799 5.448 -4.846 1.00 0.00 N ATOM 183 CA CYS A 13 -0.029 6.679 -4.885 1.00 0.00 C ATOM 184 C CYS A 13 -0.684 7.624 -5.895 1.00 0.00 C ATOM 185 O CYS A 13 -1.738 8.195 -5.623 1.00 0.00 O ATOM 186 CB CYS A 13 1.441 6.417 -5.218 1.00 0.00 C ATOM 187 SG CYS A 13 2.554 7.846 -4.953 1.00 0.00 S ATOM 0 H CYS A 13 -0.760 4.894 -5.702 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.032 7.144 -3.899 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.793 5.583 -4.612 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.513 6.106 -6.260 1.00 0.00 H new TER 192 CYS A 13