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+ 141:sc= 0.0845 (180deg=0) USER MOD Single : A 10 HIS : no HD1:sc= -0.131 X(o=-0.13,f=-0.041) 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 -3.471 7.200 -0.561 1.00 0.00 N ATOM 2 CA GLU A 1 -2.671 6.690 0.540 1.00 0.00 C ATOM 3 C GLU A 1 -1.842 5.489 0.083 1.00 0.00 C ATOM 4 O GLU A 1 -2.196 4.819 -0.887 1.00 0.00 O ATOM 5 CB GLU A 1 -3.554 6.325 1.735 1.00 0.00 C ATOM 6 CG GLU A 1 -3.637 7.484 2.730 1.00 0.00 C ATOM 7 CD GLU A 1 -4.928 7.413 3.548 1.00 0.00 C ATOM 8 OE1 GLU A 1 -5.929 6.853 3.078 1.00 0.00 O ATOM 9 OE2 GLU A 1 -4.868 7.966 4.712 1.00 0.00 O ATOM 0 H1 GLU A 1 -4.408 7.482 -0.208 1.00 0.00 H new ATOM 0 H2 GLU A 1 -2.997 8.024 -0.982 1.00 0.00 H new ATOM 0 H3 GLU A 1 -3.582 6.459 -1.282 1.00 0.00 H new ATOM 0 HA GLU A 1 -1.987 7.476 0.861 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -4.554 6.067 1.387 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -3.152 5.442 2.232 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -2.777 7.456 3.399 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -3.594 8.432 2.194 1.00 0.00 H new ATOM 17 N CYS A 2 -0.755 5.252 0.802 1.00 0.00 N ATOM 18 CA CYS A 2 0.127 4.142 0.482 1.00 0.00 C ATOM 19 C CYS A 2 0.875 4.480 -0.809 1.00 0.00 C ATOM 20 O CYS A 2 0.356 4.273 -1.904 1.00 0.00 O ATOM 21 CB CYS A 2 -0.641 2.824 0.368 1.00 0.00 C ATOM 22 SG CYS A 2 -0.370 1.655 1.750 1.00 0.00 S ATOM 0 H CYS A 2 -0.465 5.810 1.605 1.00 0.00 H new ATOM 0 HA CYS A 2 0.845 4.000 1.290 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.706 3.045 0.301 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.358 2.335 -0.564 1.00 0.00 H new ATOM 27 N CYS A 3 2.084 4.996 -0.637 1.00 0.00 N ATOM 28 CA CYS A 3 2.909 5.365 -1.774 1.00 0.00 C ATOM 29 C CYS A 3 4.249 4.637 -1.652 1.00 0.00 C ATOM 30 O CYS A 3 5.289 5.269 -1.472 1.00 0.00 O ATOM 31 CB CYS A 3 3.090 6.881 -1.874 1.00 0.00 C ATOM 32 SG CYS A 3 4.143 7.438 -3.263 1.00 0.00 S ATOM 0 H CYS A 3 2.511 5.167 0.273 1.00 0.00 H new ATOM 0 HA CYS A 3 2.415 5.063 -2.698 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.108 7.344 -1.972 1.00 0.00 H new ATOM 0 HB3 CYS A 3 3.522 7.244 -0.941 1.00 0.00 H new HETATM 37 N PBF A 4 4.232 3.293 -1.749 1.00 0.00 N HETATM 38 C PBF A 4 5.128 0.966 -2.392 1.00 0.00 C HETATM 39 O PBF A 4 4.036 0.458 -2.124 1.00 0.00 O HETATM 40 CA PBF A 4 5.449 2.453 -2.000 1.00 0.00 C HETATM 41 CB PBF A 4 6.567 2.591 -0.907 1.00 0.00 C HETATM 42 CG PBF A 4 6.459 1.693 0.351 1.00 0.00 C HETATM 43 CD1 PBF A 4 7.551 1.519 1.204 1.00 0.00 C HETATM 44 CD2 PBF A 4 5.217 1.171 0.717 1.00 0.00 C HETATM 45 CE1 PBF A 4 7.382 0.909 2.443 1.00 0.00 C HETATM 46 CE2 PBF A 4 5.054 0.540 1.948 1.00 0.00 C HETATM 47 CZ PBF A 4 6.126 0.428 2.848 1.00 0.00 C HETATM 48 CN1 PBF A 4 5.960 -0.112 4.259 1.00 0.00 C HETATM 49 ON2 PBF A 4 6.993 -0.500 4.827 1.00 0.00 O HETATM 50 CT PBF A 4 4.654 -0.188 5.040 1.00 0.00 C HETATM 51 CI1 PBF A 4 4.230 0.935 5.773 1.00 0.00 C HETATM 52 CI2 PBF A 4 3.857 -1.346 5.089 1.00 0.00 C HETATM 53 CK1 PBF A 4 3.044 0.910 6.503 1.00 0.00 C HETATM 54 CK2 PBF A 4 2.672 -1.371 5.818 1.00 0.00 C HETATM 55 CL PBF A 4 2.268 -0.242 6.521 1.00 0.00 C HETATM 0 HK2 PBF A 4 2.062 -2.274 5.838 1.00 0.00 H new HETATM 0 HK1 PBF A 4 2.726 1.792 7.059 1.00 0.00 H new HETATM 0 HI2 PBF A 4 4.173 -2.238 4.547 1.00 0.00 H new HETATM 0 HI1 PBF A 4 4.839 1.839 5.770 1.00 0.00 H new HETATM 0 HE2 PBF A 4 4.081 0.128 2.216 1.00 0.00 H new HETATM 0 HE1 PBF A 4 8.238 0.803 3.110 1.00 0.00 H new HETATM 0 HD2 PBF A 4 4.370 1.258 0.036 1.00 0.00 H new HETATM 0 HD1 PBF A 4 8.539 1.862 0.898 1.00 0.00 H new HETATM 0 HCL PBF A 4 1.338 -0.261 7.089 1.00 0.00 H new HETATM 0 HCA PBF A 4 5.892 2.889 -2.896 1.00 0.00 H new HETATM 0 HB3 PBF A 4 7.527 2.389 -1.382 1.00 0.00 H new HETATM 0 HB2 PBF A 4 6.587 3.630 -0.577 1.00 0.00 H new HETATM 0 H PBF A 4 3.302 2.883 -1.839 1.00 0.00 H new ATOM 69 N PRO A 5 6.128 0.329 -3.053 1.00 0.00 N ATOM 70 CA PRO A 5 5.974 -1.043 -3.505 1.00 0.00 C ATOM 71 C PRO A 5 6.080 -2.022 -2.334 1.00 0.00 C ATOM 72 O PRO A 5 5.985 -3.234 -2.523 1.00 0.00 O ATOM 73 CB PRO A 5 7.067 -1.240 -4.544 1.00 0.00 C ATOM 74 CG PRO A 5 8.077 -0.131 -4.300 1.00 0.00 C ATOM 75 CD PRO A 5 7.430 0.897 -3.387 1.00 0.00 C ATOM 0 HA PRO A 5 4.992 -1.235 -3.937 1.00 0.00 H new ATOM 0 HB2 PRO A 5 7.531 -2.221 -4.442 1.00 0.00 H new ATOM 0 HB3 PRO A 5 6.661 -1.183 -5.554 1.00 0.00 H new ATOM 0 HG2 PRO A 5 8.981 -0.532 -3.842 1.00 0.00 H new ATOM 0 HG3 PRO A 5 8.374 0.329 -5.243 1.00 0.00 H new ATOM 0 HD2 PRO A 5 8.030 1.065 -2.493 1.00 0.00 H new ATOM 0 HD3 PRO A 5 7.325 1.860 -3.887 1.00 0.00 H new ATOM 83 N ALA A 6 6.275 -1.460 -1.150 1.00 0.00 N ATOM 84 CA ALA A 6 6.395 -2.268 0.051 1.00 0.00 C ATOM 85 C ALA A 6 5.056 -2.274 0.792 1.00 0.00 C ATOM 86 O ALA A 6 4.960 -2.792 1.903 1.00 0.00 O ATOM 87 CB ALA A 6 7.537 -1.730 0.916 1.00 0.00 C ATOM 0 H ALA A 6 6.353 -0.455 -0.997 1.00 0.00 H new ATOM 0 HA ALA A 6 6.636 -3.300 -0.203 1.00 0.00 H new ATOM 0 HB1 ALA A 6 7.627 -2.336 1.817 1.00 0.00 H new ATOM 0 HB2 ALA A 6 8.470 -1.773 0.355 1.00 0.00 H new ATOM 0 HB3 ALA A 6 7.328 -0.697 1.193 1.00 0.00 H new ATOM 93 N CYS A 7 4.056 -1.692 0.146 1.00 0.00 N ATOM 94 CA CYS A 7 2.727 -1.624 0.730 1.00 0.00 C ATOM 95 C CYS A 7 1.987 -2.920 0.392 1.00 0.00 C ATOM 96 O CYS A 7 0.999 -3.262 1.039 1.00 0.00 O ATOM 97 CB CYS A 7 1.962 -0.389 0.252 1.00 0.00 C ATOM 98 SG CYS A 7 1.632 0.860 1.549 1.00 0.00 S ATOM 0 H CYS A 7 4.139 -1.263 -0.776 1.00 0.00 H new ATOM 0 HA CYS A 7 2.807 -1.524 1.812 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.528 0.083 -0.551 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.011 -0.710 -0.174 1.00 0.00 H new ATOM 103 N GLY A 8 2.494 -3.606 -0.622 1.00 0.00 N ATOM 104 CA GLY A 8 1.893 -4.856 -1.054 1.00 0.00 C ATOM 105 C GLY A 8 1.259 -4.711 -2.439 1.00 0.00 C ATOM 106 O GLY A 8 1.944 -4.391 -3.409 1.00 0.00 O ATOM 0 H GLY A 8 3.314 -3.320 -1.157 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.651 -5.639 -1.078 1.00 0.00 H new ATOM 0 HA3 GLY A 8 1.136 -5.167 -0.334 1.00 0.00 H new ATOM 110 N ARG A 9 -0.043 -4.952 -2.486 1.00 0.00 N ATOM 111 CA ARG A 9 -0.778 -4.851 -3.736 1.00 0.00 C ATOM 112 C ARG A 9 -1.819 -3.733 -3.651 1.00 0.00 C ATOM 113 O ARG A 9 -2.646 -3.581 -4.549 1.00 0.00 O ATOM 114 CB ARG A 9 -1.480 -6.169 -4.069 1.00 0.00 C ATOM 115 CG ARG A 9 -2.570 -6.484 -3.042 1.00 0.00 C ATOM 116 CD ARG A 9 -2.961 -7.963 -3.095 1.00 0.00 C ATOM 117 NE ARG A 9 -4.097 -8.152 -4.024 1.00 0.00 N ATOM 118 CZ ARG A 9 -5.316 -7.598 -3.852 1.00 0.00 C ATOM 119 NH1 ARG A 9 -5.567 -6.812 -2.784 1.00 0.00 N ATOM 120 NH2 ARG A 9 -6.259 -7.835 -4.746 1.00 0.00 N ATOM 0 H ARG A 9 -0.608 -5.217 -1.679 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.061 -4.625 -4.525 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.920 -6.110 -5.065 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.750 -6.979 -4.090 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.216 -6.233 -2.042 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.446 -5.865 -3.235 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -2.110 -8.561 -3.421 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -3.233 -8.312 -2.099 1.00 0.00 H new ATOM 0 HE ARG A 9 -3.950 -8.738 -4.846 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -4.833 -6.633 -2.099 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -6.491 -6.397 -2.662 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -6.061 -8.429 -5.551 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -7.186 -7.424 -4.631 1.00 0.00 H new ATOM 133 N HIS A 10 -1.744 -2.980 -2.564 1.00 0.00 N ATOM 134 CA HIS A 10 -2.669 -1.880 -2.350 1.00 0.00 C ATOM 135 C HIS A 10 -1.931 -0.550 -2.508 1.00 0.00 C ATOM 136 O HIS A 10 -2.324 0.456 -1.919 1.00 0.00 O ATOM 137 CB HIS A 10 -3.369 -2.014 -0.996 1.00 0.00 C ATOM 138 CG HIS A 10 -4.634 -1.198 -0.875 1.00 0.00 C ATOM 139 ND1 HIS A 10 -5.337 -1.078 0.311 1.00 0.00 N ATOM 140 CD2 HIS A 10 -5.313 -0.464 -1.802 1.00 0.00 C ATOM 141 CE1 HIS A 10 -6.391 -0.304 0.095 1.00 0.00 C ATOM 142 NE2 HIS A 10 -6.375 0.075 -1.215 1.00 0.00 N ATOM 0 H HIS A 10 -1.057 -3.110 -1.822 1.00 0.00 H new ATOM 0 HA HIS A 10 -3.456 -1.910 -3.104 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -3.608 -3.064 -0.824 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -2.677 -1.712 -0.210 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -5.034 -0.342 -2.838 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -7.133 -0.023 0.828 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -7.065 0.674 -1.669 1.00 0.00 H new ATOM 150 N TYR A 11 -0.873 -0.587 -3.305 1.00 0.00 N ATOM 151 CA TYR A 11 -0.076 0.603 -3.547 1.00 0.00 C ATOM 152 C TYR A 11 -0.873 1.647 -4.331 1.00 0.00 C ATOM 153 O TYR A 11 -0.984 1.560 -5.553 1.00 0.00 O ATOM 154 CB TYR A 11 1.115 0.148 -4.393 1.00 0.00 C ATOM 155 CG TYR A 11 1.764 1.269 -5.208 1.00 0.00 C ATOM 156 CD1 TYR A 11 2.739 2.061 -4.637 1.00 0.00 C ATOM 157 CD2 TYR A 11 1.374 1.487 -6.514 1.00 0.00 C ATOM 158 CE1 TYR A 11 3.349 3.116 -5.404 1.00 0.00 C ATOM 159 CE2 TYR A 11 1.985 2.541 -7.281 1.00 0.00 C ATOM 160 CZ TYR A 11 2.942 3.304 -6.688 1.00 0.00 C ATOM 161 OH TYR A 11 3.519 4.300 -7.412 1.00 0.00 O ATOM 0 H TYR A 11 -0.549 -1.423 -3.791 1.00 0.00 H new ATOM 0 HA TYR A 11 0.229 1.058 -2.605 1.00 0.00 H new ATOM 0 HB2 TYR A 11 1.866 -0.292 -3.737 1.00 0.00 H new ATOM 0 HB3 TYR A 11 0.786 -0.638 -5.073 1.00 0.00 H new ATOM 0 HD1 TYR A 11 3.044 1.890 -3.615 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.611 0.867 -6.960 1.00 0.00 H new ATOM 0 HE1 TYR A 11 4.113 3.744 -4.969 1.00 0.00 H new ATOM 0 HE2 TYR A 11 1.690 2.722 -8.304 1.00 0.00 H new ATOM 0 HH TYR A 11 3.131 4.317 -8.312 1.00 0.00 H new ATOM 171 N SER A 12 -1.408 2.611 -3.595 1.00 0.00 N ATOM 172 CA SER A 12 -2.192 3.671 -4.206 1.00 0.00 C ATOM 173 C SER A 12 -1.568 5.032 -3.891 1.00 0.00 C ATOM 174 O SER A 12 -1.773 5.577 -2.808 1.00 0.00 O ATOM 175 CB SER A 12 -3.644 3.629 -3.726 1.00 0.00 C ATOM 176 OG SER A 12 -4.146 2.297 -3.659 1.00 0.00 O ATOM 0 H SER A 12 -1.314 2.680 -2.582 1.00 0.00 H new ATOM 0 HA SER A 12 -2.190 3.519 -5.285 1.00 0.00 H new ATOM 0 HB2 SER A 12 -3.714 4.093 -2.742 1.00 0.00 H new ATOM 0 HB3 SER A 12 -4.266 4.217 -4.401 1.00 0.00 H new ATOM 0 HG SER A 12 -5.075 2.313 -3.347 1.00 0.00 H new ATOM 182 N CYS A 13 -0.819 5.541 -4.858 1.00 0.00 N ATOM 183 CA CYS A 13 -0.164 6.828 -4.698 1.00 0.00 C ATOM 184 C CYS A 13 -0.800 7.817 -5.677 1.00 0.00 C ATOM 185 O CYS A 13 -0.722 7.632 -6.890 1.00 0.00 O ATOM 186 CB CYS A 13 1.349 6.721 -4.897 1.00 0.00 C ATOM 187 SG CYS A 13 2.294 8.214 -4.418 1.00 0.00 S ATOM 0 H CYS A 13 -0.651 5.085 -5.755 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.306 7.186 -3.678 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.718 5.874 -4.319 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.549 6.503 -5.946 1.00 0.00 H new TER 192 CYS A 13