USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 101 hydrogens (14 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 HZP HN : A 4 HZP N : A 3 ARG C :(H bumps) USER MOD NoAdj-H: A 11 HZP HN : A 11 HZP N : A 10 SER C :(H bumps) USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 HZP OD1 : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 55:sc= -0.386 USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 HZP OD1 : rot 49:sc= 0.925 USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 3.952 -0.812 5.514 1.00 4.02 N ATOM 2 CA ALA A 1 4.717 -2.040 5.212 1.00 3.27 C ATOM 3 C ALA A 1 4.807 -2.264 3.706 1.00 2.38 C ATOM 4 O ALA A 1 5.895 -2.218 3.130 1.00 2.67 O ATOM 5 CB ALA A 1 4.085 -3.243 5.896 1.00 3.84 C ATOM 0 H1 ALA A 1 3.903 -0.678 6.544 1.00 4.02 H new ATOM 0 H2 ALA A 1 4.425 0.007 5.081 1.00 4.02 H new ATOM 0 H3 ALA A 1 2.990 -0.899 5.130 1.00 4.02 H new ATOM 0 HA ALA A 1 5.729 -1.916 5.598 1.00 3.27 H new ATOM 0 HB1 ALA A 1 4.661 -4.138 5.663 1.00 3.84 H new ATOM 0 HB2 ALA A 1 4.079 -3.086 6.975 1.00 3.84 H new ATOM 0 HB3 ALA A 1 3.062 -3.367 5.541 1.00 3.84 H new ATOM 13 N PHE A 2 3.661 -2.489 3.069 1.00 1.89 N ATOM 14 CA PHE A 2 3.613 -2.738 1.633 1.00 1.21 C ATOM 15 C PHE A 2 2.460 -1.974 0.993 1.00 1.11 C ATOM 16 O PHE A 2 1.794 -2.464 0.083 1.00 1.07 O ATOM 17 CB PHE A 2 3.484 -4.245 1.353 1.00 1.44 C ATOM 18 CG PHE A 2 2.334 -4.913 2.065 1.00 1.96 C ATOM 19 CD1 PHE A 2 2.460 -5.323 3.383 1.00 2.37 C ATOM 20 CD2 PHE A 2 1.127 -5.128 1.418 1.00 2.45 C ATOM 21 CE1 PHE A 2 1.408 -5.936 4.037 1.00 2.92 C ATOM 22 CE2 PHE A 2 0.073 -5.741 2.068 1.00 3.14 C ATOM 23 CZ PHE A 2 0.213 -6.144 3.376 1.00 3.26 C ATOM 0 H PHE A 2 2.750 -2.504 3.528 1.00 1.89 H new ATOM 0 HA PHE A 2 4.544 -2.383 1.192 1.00 1.21 H new ATOM 0 HB2 PHE A 2 3.367 -4.394 0.280 1.00 1.44 H new ATOM 0 HB3 PHE A 2 4.412 -4.737 1.644 1.00 1.44 H new ATOM 0 HD1 PHE A 2 3.391 -5.162 3.905 1.00 2.37 H new ATOM 0 HD2 PHE A 2 1.009 -4.812 0.392 1.00 2.45 H new ATOM 0 HE1 PHE A 2 1.520 -6.252 5.064 1.00 2.92 H new ATOM 0 HE2 PHE A 2 -0.860 -5.904 1.550 1.00 3.14 H new ATOM 0 HZ PHE A 2 -0.610 -6.622 3.885 1.00 3.26 H new ATOM 33 N ARG A 3 2.236 -0.761 1.468 1.00 1.22 N ATOM 34 CA ARG A 3 1.151 0.074 0.964 1.00 1.28 C ATOM 35 C ARG A 3 1.347 0.458 -0.508 1.00 1.06 C ATOM 36 O ARG A 3 0.430 0.285 -1.309 1.00 1.01 O ATOM 37 CB ARG A 3 0.985 1.338 1.810 1.00 1.68 C ATOM 38 CG ARG A 3 0.605 1.061 3.253 1.00 2.02 C ATOM 39 CD ARG A 3 0.328 2.346 4.012 1.00 2.47 C ATOM 40 NE ARG A 3 -0.796 3.093 3.444 1.00 3.13 N ATOM 41 CZ ARG A 3 -1.736 3.692 4.176 1.00 3.82 C ATOM 42 NH1 ARG A 3 -1.724 3.583 5.499 1.00 3.89 N ATOM 43 NH2 ARG A 3 -2.693 4.392 3.586 1.00 4.74 N ATOM 0 H ARG A 3 2.792 -0.328 2.205 1.00 1.22 H new ATOM 0 HA ARG A 3 0.244 -0.526 1.037 1.00 1.28 H new ATOM 0 HB2 ARG A 3 1.917 1.902 1.791 1.00 1.68 H new ATOM 0 HB3 ARG A 3 0.221 1.970 1.357 1.00 1.68 H new ATOM 0 HG2 ARG A 3 -0.278 0.423 3.282 1.00 2.02 H new ATOM 0 HG3 ARG A 3 1.410 0.514 3.744 1.00 2.02 H new ATOM 0 HD2 ARG A 3 0.116 2.111 5.055 1.00 2.47 H new ATOM 0 HD3 ARG A 3 1.220 2.972 4.001 1.00 2.47 H new ATOM 0 HE ARG A 3 -0.864 3.159 2.428 1.00 3.13 H new ATOM 0 HH11 ARG A 3 -0.994 3.039 5.959 1.00 3.89 H new ATOM 0 HH12 ARG A 3 -2.445 4.043 6.055 1.00 3.89 H new ATOM 0 HH21 ARG A 3 -2.712 4.474 2.569 1.00 4.74 H new ATOM 0 HH22 ARG A 3 -3.411 4.849 4.148 1.00 4.74 H new HETATM 57 N HZP A 4 2.528 0.982 -0.905 1.00 1.10 N HETATM 58 CA HZP A 4 2.732 1.468 -2.270 1.00 1.24 C HETATM 59 C HZP A 4 3.116 0.372 -3.261 1.00 1.10 C HETATM 60 O HZP A 4 3.446 0.666 -4.412 1.00 1.54 O HETATM 61 CB HZP A 4 3.884 2.451 -2.104 1.00 1.56 C HETATM 62 CG HZP A 4 4.710 1.866 -1.003 1.00 1.41 C HETATM 63 CD HZP A 4 3.744 1.176 -0.078 1.00 1.23 C HETATM 64 OD1 HZP A 4 5.648 0.927 -1.533 1.00 1.27 O HETATM 0 HOD1 HZP A 4 6.184 0.552 -0.803 1.00 1.27 H new HETATM 0 HG HZP A 4 5.280 2.634 -0.481 1.00 1.41 H new HETATM 0 HDA HZP A 4 3.534 1.782 0.804 1.00 1.23 H new HETATM 0 HD HZP A 4 4.141 0.225 0.276 1.00 1.23 H new HETATM 0 HBA HZP A 4 4.459 2.549 -3.024 1.00 1.56 H new HETATM 0 HB HZP A 4 3.524 3.447 -1.846 1.00 1.56 H new HETATM 0 HA HZP A 4 1.818 1.894 -2.683 1.00 1.24 H new ATOM 72 N THR A 5 3.081 -0.882 -2.831 1.00 0.66 N ATOM 73 CA THR A 5 3.439 -1.976 -3.720 1.00 0.83 C ATOM 74 C THR A 5 2.203 -2.483 -4.454 1.00 0.76 C ATOM 75 O THR A 5 1.586 -3.469 -4.048 1.00 0.75 O ATOM 76 CB THR A 5 4.125 -3.129 -2.958 1.00 1.01 C ATOM 77 OG1 THR A 5 3.311 -3.559 -1.862 1.00 1.87 O ATOM 78 CG2 THR A 5 5.485 -2.694 -2.435 1.00 1.28 C ATOM 0 H THR A 5 2.813 -1.163 -1.888 1.00 0.66 H new ATOM 0 HA THR A 5 4.154 -1.593 -4.448 1.00 0.83 H new ATOM 0 HB THR A 5 4.259 -3.957 -3.654 1.00 1.01 H new ATOM 0 HG1 THR A 5 2.417 -3.791 -2.190 1.00 1.87 H new ATOM 0 HG21 THR A 5 5.951 -3.522 -1.901 1.00 1.28 H new ATOM 0 HG22 THR A 5 6.119 -2.399 -3.271 1.00 1.28 H new ATOM 0 HG23 THR A 5 5.361 -1.849 -1.757 1.00 1.28 H new ATOM 86 N ALA A 6 1.852 -1.786 -5.536 1.00 0.97 N ATOM 87 CA ALA A 6 0.608 -2.037 -6.261 1.00 1.16 C ATOM 88 C ALA A 6 -0.582 -1.879 -5.317 1.00 1.23 C ATOM 89 O ALA A 6 -1.259 -2.852 -4.992 1.00 1.28 O ATOM 90 CB ALA A 6 0.619 -3.418 -6.908 1.00 1.15 C ATOM 0 H ALA A 6 2.419 -1.036 -5.932 1.00 0.97 H new ATOM 0 HA ALA A 6 0.516 -1.304 -7.063 1.00 1.16 H new ATOM 0 HB1 ALA A 6 -0.319 -3.578 -7.440 1.00 1.15 H new ATOM 0 HB2 ALA A 6 1.451 -3.485 -7.609 1.00 1.15 H new ATOM 0 HB3 ALA A 6 0.733 -4.180 -6.137 1.00 1.15 H new ATOM 96 N PRO A 7 -0.845 -0.631 -4.883 1.00 1.41 N ATOM 97 CA PRO A 7 -1.807 -0.327 -3.814 1.00 1.60 C ATOM 98 C PRO A 7 -3.211 -0.860 -4.081 1.00 1.74 C ATOM 99 O PRO A 7 -3.986 -0.265 -4.835 1.00 2.42 O ATOM 100 CB PRO A 7 -1.828 1.203 -3.765 1.00 1.84 C ATOM 101 CG PRO A 7 -0.546 1.624 -4.380 1.00 1.77 C ATOM 102 CD PRO A 7 -0.231 0.593 -5.424 1.00 1.54 C ATOM 0 HA PRO A 7 -1.507 -0.802 -2.880 1.00 1.60 H new ATOM 0 HB2 PRO A 7 -2.680 1.604 -4.314 1.00 1.84 H new ATOM 0 HB3 PRO A 7 -1.911 1.564 -2.740 1.00 1.84 H new ATOM 0 HG2 PRO A 7 -0.633 2.615 -4.824 1.00 1.77 H new ATOM 0 HG3 PRO A 7 0.246 1.678 -3.633 1.00 1.77 H new ATOM 0 HD2 PRO A 7 -0.652 0.860 -6.394 1.00 1.54 H new ATOM 0 HD3 PRO A 7 0.844 0.477 -5.564 1.00 1.54 H new ATOM 110 N GLY A 8 -3.520 -1.989 -3.468 1.00 1.21 N ATOM 111 CA GLY A 8 -4.849 -2.545 -3.540 1.00 1.29 C ATOM 112 C GLY A 8 -5.620 -2.321 -2.258 1.00 1.06 C ATOM 113 O GLY A 8 -5.641 -1.210 -1.731 1.00 1.73 O ATOM 0 H GLY A 8 -2.862 -2.537 -2.914 1.00 1.21 H new ATOM 0 HA2 GLY A 8 -5.388 -2.093 -4.372 1.00 1.29 H new ATOM 0 HA3 GLY A 8 -4.786 -3.614 -3.744 1.00 1.29 H new ATOM 117 N HIS A 9 -6.224 -3.377 -1.736 1.00 1.09 N ATOM 118 CA HIS A 9 -7.060 -3.268 -0.543 1.00 1.69 C ATOM 119 C HIS A 9 -6.214 -3.382 0.721 1.00 1.81 C ATOM 120 O HIS A 9 -6.182 -2.467 1.545 1.00 2.36 O ATOM 121 CB HIS A 9 -8.141 -4.353 -0.538 1.00 2.23 C ATOM 122 CG HIS A 9 -8.942 -4.415 -1.804 1.00 2.86 C ATOM 123 ND1 HIS A 9 -8.762 -5.392 -2.759 1.00 3.59 N ATOM 124 CD2 HIS A 9 -9.923 -3.611 -2.274 1.00 3.41 C ATOM 125 CE1 HIS A 9 -9.595 -5.184 -3.760 1.00 4.30 C ATOM 126 NE2 HIS A 9 -10.311 -4.110 -3.492 1.00 4.18 N ATOM 0 H HIS A 9 -6.153 -4.321 -2.117 1.00 1.09 H new ATOM 0 HA HIS A 9 -7.540 -2.290 -0.560 1.00 1.69 H new ATOM 0 HB2 HIS A 9 -7.670 -5.321 -0.369 1.00 2.23 H new ATOM 0 HB3 HIS A 9 -8.816 -4.177 0.300 1.00 2.23 H new ATOM 0 HD2 HIS A 9 -10.326 -2.738 -1.782 1.00 3.41 H new ATOM 0 HE1 HIS A 9 -9.677 -5.791 -4.649 1.00 4.30 H new ATOM 0 HE2 HIS A 9 -11.035 -3.715 -4.092 1.00 4.18 H new ATOM 135 N SER A 10 -5.522 -4.508 0.860 1.00 1.82 N ATOM 136 CA SER A 10 -4.694 -4.768 2.032 1.00 2.36 C ATOM 137 C SER A 10 -3.545 -3.755 2.180 1.00 2.06 C ATOM 138 O SER A 10 -3.349 -3.222 3.272 1.00 2.00 O ATOM 139 CB SER A 10 -4.154 -6.203 1.995 1.00 3.00 C ATOM 140 OG SER A 10 -5.216 -7.147 1.991 1.00 3.75 O ATOM 0 H SER A 10 -5.519 -5.260 0.170 1.00 1.82 H new ATOM 0 HA SER A 10 -5.330 -4.649 2.909 1.00 2.36 H new ATOM 0 HB2 SER A 10 -3.537 -6.340 1.107 1.00 3.00 H new ATOM 0 HB3 SER A 10 -3.512 -6.376 2.859 1.00 3.00 H new ATOM 0 HG SER A 10 -4.847 -8.054 1.965 1.00 3.75 H new HETATM 146 N HZP A 11 -2.756 -3.475 1.109 1.00 2.01 N HETATM 147 CA HZP A 11 -1.646 -2.508 1.183 1.00 1.78 C HETATM 148 C HZP A 11 -2.053 -1.151 1.770 1.00 1.66 C HETATM 149 O HZP A 11 -1.807 -0.884 2.946 1.00 2.33 O HETATM 150 CB HZP A 11 -1.202 -2.370 -0.276 1.00 1.72 C HETATM 151 CG HZP A 11 -1.550 -3.687 -0.884 1.00 2.09 C HETATM 152 CD HZP A 11 -2.839 -4.095 -0.235 1.00 2.34 C HETATM 153 OD1 HZP A 11 -1.713 -3.558 -2.294 1.00 2.23 O HETATM 0 HOD1 HZP A 11 -0.947 -3.075 -2.669 1.00 2.23 H new HETATM 0 HG HZP A 11 -0.767 -4.429 -0.726 1.00 2.09 H new HETATM 0 HDA HZP A 11 -2.932 -5.179 -0.173 1.00 2.34 H new HETATM 0 HD HZP A 11 -3.702 -3.732 -0.793 1.00 2.34 H new HETATM 0 HBA HZP A 11 -1.719 -1.551 -0.775 1.00 1.72 H new HETATM 0 HB HZP A 11 -0.134 -2.165 -0.351 1.00 1.72 H new HETATM 0 HA HZP A 11 -0.859 -2.853 1.853 1.00 1.78 H new ATOM 161 N GLY A 12 -2.689 -0.301 0.971 1.00 1.10 N ATOM 162 CA GLY A 12 -3.023 1.030 1.454 1.00 1.23 C ATOM 163 C GLY A 12 -4.450 1.441 1.164 1.00 1.34 C ATOM 164 O GLY A 12 -4.781 2.622 1.257 1.00 2.06 O ATOM 0 H GLY A 12 -2.976 -0.503 0.013 1.00 1.10 H new ATOM 0 HA2 GLY A 12 -2.854 1.069 2.530 1.00 1.23 H new ATOM 0 HA3 GLY A 12 -2.346 1.753 0.998 1.00 1.23 H new ATOM 168 N VAL A 13 -5.298 0.474 0.825 1.00 1.72 N ATOM 169 CA VAL A 13 -6.681 0.756 0.433 1.00 2.59 C ATOM 170 C VAL A 13 -6.695 1.796 -0.694 1.00 2.74 C ATOM 171 O VAL A 13 -7.490 2.734 -0.701 1.00 3.50 O ATOM 172 CB VAL A 13 -7.534 1.259 1.630 1.00 3.44 C ATOM 173 CG1 VAL A 13 -9.020 1.222 1.298 1.00 4.05 C ATOM 174 CG2 VAL A 13 -7.250 0.443 2.883 1.00 4.25 C ATOM 0 H VAL A 13 -5.053 -0.516 0.813 1.00 1.72 H new ATOM 0 HA VAL A 13 -7.125 -0.176 0.084 1.00 2.59 H new ATOM 0 HB VAL A 13 -7.253 2.294 1.823 1.00 3.44 H new ATOM 0 HG11 VAL A 13 -9.593 1.579 2.154 1.00 4.05 H new ATOM 0 HG12 VAL A 13 -9.217 1.861 0.437 1.00 4.05 H new ATOM 0 HG13 VAL A 13 -9.315 0.199 1.065 1.00 4.05 H new ATOM 0 HG21 VAL A 13 -7.860 0.816 3.706 1.00 4.25 H new ATOM 0 HG22 VAL A 13 -7.491 -0.604 2.698 1.00 4.25 H new ATOM 0 HG23 VAL A 13 -6.195 0.532 3.144 1.00 4.25 H new ATOM 184 N GLY A 14 -5.787 1.623 -1.644 1.00 2.56 N ATOM 185 CA GLY A 14 -5.661 2.572 -2.729 1.00 3.19 C ATOM 186 C GLY A 14 -4.360 3.347 -2.672 1.00 2.98 C ATOM 187 O GLY A 14 -3.823 3.747 -3.707 1.00 3.82 O ATOM 0 H GLY A 14 -5.134 0.840 -1.682 1.00 2.56 H new ATOM 0 HA2 GLY A 14 -5.724 2.043 -3.680 1.00 3.19 H new ATOM 0 HA3 GLY A 14 -6.498 3.270 -2.697 1.00 3.19 H new ATOM 191 N HIS A 15 -3.842 3.547 -1.464 1.00 2.16 N ATOM 192 CA HIS A 15 -2.612 4.302 -1.263 1.00 2.49 C ATOM 193 C HIS A 15 -2.193 4.232 0.197 1.00 2.62 C ATOM 194 O HIS A 15 -1.247 3.487 0.517 1.00 2.89 O ATOM 195 CB HIS A 15 -2.797 5.767 -1.681 1.00 3.02 C ATOM 196 CG HIS A 15 -1.564 6.605 -1.524 1.00 3.82 C ATOM 197 ND1 HIS A 15 -0.507 6.562 -2.407 1.00 4.57 N ATOM 198 CD2 HIS A 15 -1.223 7.513 -0.577 1.00 4.40 C ATOM 199 CE1 HIS A 15 0.428 7.405 -2.012 1.00 5.31 C ATOM 200 NE2 HIS A 15 0.020 7.996 -0.903 1.00 5.25 N ATOM 201 OXT HIS A 15 -2.823 4.917 1.020 1.00 3.16 O ATOM 0 H HIS A 15 -4.260 3.193 -0.604 1.00 2.16 H new ATOM 0 HA HIS A 15 -1.833 3.861 -1.885 1.00 2.49 H new ATOM 0 HB2 HIS A 15 -3.116 5.800 -2.723 1.00 3.02 H new ATOM 0 HB3 HIS A 15 -3.600 6.205 -1.088 1.00 3.02 H new ATOM 0 HD2 HIS A 15 -1.819 7.803 0.276 1.00 4.40 H new ATOM 0 HE1 HIS A 15 1.369 7.582 -2.511 1.00 5.31 H new ATOM 0 HE2 HIS A 15 0.542 8.696 -0.376 1.00 5.25 H new TER 210 HIS A 15