USER MOD reduce.3.24.130724 H: found=0, std=0, add=77, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 80 hydrogens (0 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 Single : A 5 THR OG1 : rot 25:sc= 0.282 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 15 HIS : no HD1:sc= -0.0933 X(o=-0.093,f=-0.0034) USER MOD ----------------------------------------------------------------- ATOM 13 N PHE A 2 4.184 -2.987 2.622 1.00 1.89 N ATOM 14 CA PHE A 2 4.210 -2.595 1.212 1.00 1.21 C ATOM 15 C PHE A 2 2.887 -1.950 0.801 1.00 1.11 C ATOM 16 O PHE A 2 2.153 -2.484 -0.033 1.00 1.07 O ATOM 17 CB PHE A 2 4.507 -3.802 0.316 1.00 1.44 C ATOM 18 CG PHE A 2 5.866 -4.402 0.527 1.00 1.96 C ATOM 19 CD1 PHE A 2 6.990 -3.803 -0.015 1.00 2.45 C ATOM 20 CD2 PHE A 2 6.018 -5.567 1.261 1.00 2.37 C ATOM 21 CE1 PHE A 2 8.243 -4.353 0.169 1.00 3.14 C ATOM 22 CE2 PHE A 2 7.267 -6.122 1.448 1.00 2.92 C ATOM 23 CZ PHE A 2 8.380 -5.515 0.902 1.00 3.26 C ATOM 0 HA PHE A 2 5.007 -1.863 1.085 1.00 1.21 H new ATOM 0 HB2 PHE A 2 3.752 -4.568 0.494 1.00 1.44 H new ATOM 0 HB3 PHE A 2 4.413 -3.499 -0.727 1.00 1.44 H new ATOM 0 HD1 PHE A 2 6.886 -2.894 -0.589 1.00 2.45 H new ATOM 0 HD2 PHE A 2 5.150 -6.045 1.691 1.00 2.37 H new ATOM 0 HE1 PHE A 2 9.113 -3.876 -0.259 1.00 3.14 H new ATOM 0 HE2 PHE A 2 7.374 -7.031 2.021 1.00 2.92 H new ATOM 0 HZ PHE A 2 9.358 -5.949 1.048 1.00 3.26 H new ATOM 33 N ARG A 3 2.601 -0.797 1.389 1.00 1.22 N ATOM 34 CA ARG A 3 1.343 -0.094 1.153 1.00 1.28 C ATOM 35 C ARG A 3 1.261 0.502 -0.260 1.00 1.06 C ATOM 36 O ARG A 3 0.272 0.288 -0.957 1.00 1.01 O ATOM 37 CB ARG A 3 1.127 0.999 2.206 1.00 1.68 C ATOM 38 CG ARG A 3 1.072 0.464 3.627 1.00 2.02 C ATOM 39 CD ARG A 3 0.773 1.563 4.634 1.00 2.47 C ATOM 40 NE ARG A 3 -0.568 2.122 4.459 1.00 3.13 N ATOM 41 CZ ARG A 3 -1.250 2.747 5.421 1.00 3.82 C ATOM 42 NH1 ARG A 3 -0.726 2.886 6.633 1.00 3.89 N ATOM 43 NH2 ARG A 3 -2.454 3.235 5.166 1.00 4.74 N ATOM 0 H ARG A 3 3.228 -0.323 2.039 1.00 1.22 H new ATOM 0 HA ARG A 3 0.547 -0.833 1.238 1.00 1.28 H new ATOM 0 HB2 ARG A 3 1.933 1.730 2.131 1.00 1.68 H new ATOM 0 HB3 ARG A 3 0.198 1.525 1.987 1.00 1.68 H new ATOM 0 HG2 ARG A 3 0.306 -0.309 3.695 1.00 2.02 H new ATOM 0 HG3 ARG A 3 2.023 -0.007 3.875 1.00 2.02 H new ATOM 0 HD2 ARG A 3 0.870 1.164 5.644 1.00 2.47 H new ATOM 0 HD3 ARG A 3 1.512 2.358 4.533 1.00 2.47 H new ATOM 0 HE ARG A 3 -1.009 2.028 3.544 1.00 3.13 H new ATOM 0 HH11 ARG A 3 0.203 2.514 6.833 1.00 3.89 H new ATOM 0 HH12 ARG A 3 -1.252 3.365 7.364 1.00 3.89 H new ATOM 0 HH21 ARG A 3 -2.859 3.133 4.235 1.00 4.74 H new ATOM 0 HH22 ARG A 3 -2.977 3.713 5.900 1.00 4.74 H new ATOM 72 N THR A 5 2.903 -0.360 -2.787 1.00 0.66 N ATOM 73 CA THR A 5 3.405 -1.340 -3.737 1.00 0.83 C ATOM 74 C THR A 5 2.260 -2.170 -4.295 1.00 0.76 C ATOM 75 O THR A 5 1.772 -3.083 -3.629 1.00 0.75 O ATOM 76 CB THR A 5 4.436 -2.266 -3.070 1.00 1.01 C ATOM 77 OG1 THR A 5 5.363 -1.483 -2.304 1.00 1.87 O ATOM 78 CG2 THR A 5 5.193 -3.075 -4.112 1.00 1.28 C ATOM 0 HA THR A 5 3.890 -0.803 -4.552 1.00 0.83 H new ATOM 0 HB THR A 5 3.905 -2.956 -2.414 1.00 1.01 H new ATOM 0 HG1 THR A 5 4.938 -0.641 -2.038 1.00 1.87 H new ATOM 0 HG21 THR A 5 5.916 -3.722 -3.615 1.00 1.28 H new ATOM 0 HG22 THR A 5 4.490 -3.685 -4.680 1.00 1.28 H new ATOM 0 HG23 THR A 5 5.716 -2.399 -4.788 1.00 1.28 H new ATOM 86 N ALA A 6 1.841 -1.848 -5.520 1.00 0.97 N ATOM 87 CA ALA A 6 0.664 -2.469 -6.123 1.00 1.16 C ATOM 88 C ALA A 6 -0.512 -2.380 -5.156 1.00 1.23 C ATOM 89 O ALA A 6 -1.025 -3.400 -4.688 1.00 1.28 O ATOM 90 CB ALA A 6 0.950 -3.916 -6.506 1.00 1.15 C ATOM 0 H ALA A 6 2.302 -1.159 -6.114 1.00 0.97 H new ATOM 0 HA ALA A 6 0.409 -1.933 -7.037 1.00 1.16 H new ATOM 0 HB1 ALA A 6 0.059 -4.357 -6.953 1.00 1.15 H new ATOM 0 HB2 ALA A 6 1.769 -3.947 -7.224 1.00 1.15 H new ATOM 0 HB3 ALA A 6 1.226 -4.480 -5.615 1.00 1.15 H new ATOM 96 N PRO A 7 -0.949 -1.143 -4.859 1.00 1.41 N ATOM 97 CA PRO A 7 -1.880 -0.852 -3.762 1.00 1.60 C ATOM 98 C PRO A 7 -3.205 -1.603 -3.865 1.00 1.74 C ATOM 99 O PRO A 7 -4.119 -1.193 -4.583 1.00 2.42 O ATOM 100 CB PRO A 7 -2.109 0.659 -3.866 1.00 1.84 C ATOM 101 CG PRO A 7 -1.682 1.029 -5.241 1.00 1.77 C ATOM 102 CD PRO A 7 -0.580 0.079 -5.593 1.00 1.54 C ATOM 0 HA PRO A 7 -1.465 -1.173 -2.806 1.00 1.60 H new ATOM 0 HB2 PRO A 7 -3.156 0.910 -3.699 1.00 1.84 H new ATOM 0 HB3 PRO A 7 -1.529 1.197 -3.116 1.00 1.84 H new ATOM 0 HG2 PRO A 7 -2.511 0.945 -5.944 1.00 1.77 H new ATOM 0 HG3 PRO A 7 -1.335 2.062 -5.279 1.00 1.77 H new ATOM 0 HD2 PRO A 7 -0.526 -0.096 -6.667 1.00 1.54 H new ATOM 0 HD3 PRO A 7 0.394 0.458 -5.283 1.00 1.54 H new ATOM 110 N GLY A 8 -3.292 -2.709 -3.144 1.00 1.21 N ATOM 111 CA GLY A 8 -4.527 -3.456 -3.066 1.00 1.29 C ATOM 112 C GLY A 8 -5.331 -3.084 -1.840 1.00 1.06 C ATOM 113 O GLY A 8 -5.239 -1.959 -1.344 1.00 1.73 O ATOM 0 H GLY A 8 -2.521 -3.105 -2.607 1.00 1.21 H new ATOM 0 HA2 GLY A 8 -5.121 -3.270 -3.961 1.00 1.29 H new ATOM 0 HA3 GLY A 8 -4.306 -4.523 -3.046 1.00 1.29 H new ATOM 117 N HIS A 9 -6.095 -4.039 -1.331 1.00 1.09 N ATOM 118 CA HIS A 9 -6.983 -3.793 -0.204 1.00 1.69 C ATOM 119 C HIS A 9 -6.203 -3.648 1.100 1.00 1.81 C ATOM 120 O HIS A 9 -6.492 -2.766 1.908 1.00 2.36 O ATOM 121 CB HIS A 9 -8.015 -4.922 -0.091 1.00 2.23 C ATOM 122 CG HIS A 9 -8.935 -4.785 1.084 1.00 2.86 C ATOM 123 ND1 HIS A 9 -9.922 -3.830 1.164 1.00 3.59 N ATOM 124 CD2 HIS A 9 -9.001 -5.486 2.238 1.00 3.41 C ATOM 125 CE1 HIS A 9 -10.552 -3.946 2.314 1.00 4.30 C ATOM 126 NE2 HIS A 9 -10.014 -4.945 2.987 1.00 4.18 N ATOM 0 H HIS A 9 -6.118 -4.996 -1.683 1.00 1.09 H new ATOM 0 HA HIS A 9 -7.504 -2.852 -0.383 1.00 1.69 H new ATOM 0 HB2 HIS A 9 -8.609 -4.951 -1.004 1.00 2.23 H new ATOM 0 HB3 HIS A 9 -7.491 -5.875 -0.021 1.00 2.23 H new ATOM 0 HD2 HIS A 9 -8.372 -6.318 2.518 1.00 3.41 H new ATOM 0 HE1 HIS A 9 -11.371 -3.328 2.650 1.00 4.30 H new ATOM 0 HE2 HIS A 9 -10.304 -5.263 3.912 1.00 4.18 H new ATOM 135 N SER A 10 -5.224 -4.513 1.309 1.00 1.82 N ATOM 136 CA SER A 10 -4.428 -4.471 2.529 1.00 2.36 C ATOM 137 C SER A 10 -3.356 -3.367 2.479 1.00 2.06 C ATOM 138 O SER A 10 -3.227 -2.604 3.435 1.00 2.00 O ATOM 139 CB SER A 10 -3.806 -5.842 2.813 1.00 3.00 C ATOM 140 OG SER A 10 -4.811 -6.838 2.930 1.00 3.75 O ATOM 0 H SER A 10 -4.961 -5.250 0.655 1.00 1.82 H new ATOM 0 HA SER A 10 -5.097 -4.222 3.353 1.00 2.36 H new ATOM 0 HB2 SER A 10 -3.117 -6.107 2.011 1.00 3.00 H new ATOM 0 HB3 SER A 10 -3.223 -5.798 3.733 1.00 3.00 H new ATOM 0 HG SER A 10 -4.392 -7.706 3.109 1.00 3.75 H new ATOM 161 N GLY A 12 -3.199 -0.501 0.424 1.00 1.10 N ATOM 162 CA GLY A 12 -3.967 0.720 0.483 1.00 1.23 C ATOM 163 C GLY A 12 -4.179 1.332 -0.881 1.00 1.34 C ATOM 164 O GLY A 12 -3.269 1.949 -1.431 1.00 2.06 O ATOM 0 HA2 GLY A 12 -4.935 0.516 0.941 1.00 1.23 H new ATOM 0 HA3 GLY A 12 -3.455 1.437 1.125 1.00 1.23 H new ATOM 168 N VAL A 13 -5.382 1.172 -1.428 1.00 1.72 N ATOM 169 CA VAL A 13 -5.721 1.755 -2.726 1.00 2.59 C ATOM 170 C VAL A 13 -5.569 3.276 -2.674 1.00 2.74 C ATOM 171 O VAL A 13 -5.200 3.918 -3.661 1.00 3.50 O ATOM 172 CB VAL A 13 -7.162 1.390 -3.149 1.00 3.44 C ATOM 173 CG1 VAL A 13 -7.465 1.899 -4.549 1.00 4.05 C ATOM 174 CG2 VAL A 13 -7.377 -0.114 -3.071 1.00 4.25 C ATOM 0 H VAL A 13 -6.139 0.644 -0.993 1.00 1.72 H new ATOM 0 HA VAL A 13 -5.034 1.344 -3.466 1.00 2.59 H new ATOM 0 HB VAL A 13 -7.850 1.875 -2.456 1.00 3.44 H new ATOM 0 HG11 VAL A 13 -8.485 1.629 -4.822 1.00 4.05 H new ATOM 0 HG12 VAL A 13 -7.358 2.984 -4.573 1.00 4.05 H new ATOM 0 HG13 VAL A 13 -6.769 1.450 -5.258 1.00 4.05 H new ATOM 0 HG21 VAL A 13 -8.397 -0.352 -3.372 1.00 4.25 H new ATOM 0 HG22 VAL A 13 -6.675 -0.617 -3.737 1.00 4.25 H new ATOM 0 HG23 VAL A 13 -7.213 -0.452 -2.048 1.00 4.25 H new ATOM 184 N GLY A 14 -5.842 3.837 -1.504 1.00 2.56 N ATOM 185 CA GLY A 14 -5.607 5.246 -1.271 1.00 3.19 C ATOM 186 C GLY A 14 -4.495 5.453 -0.265 1.00 2.98 C ATOM 187 O GLY A 14 -4.429 6.492 0.395 1.00 3.82 O ATOM 0 H GLY A 14 -6.226 3.334 -0.704 1.00 2.56 H new ATOM 0 HA2 GLY A 14 -5.348 5.735 -2.210 1.00 3.19 H new ATOM 0 HA3 GLY A 14 -6.522 5.716 -0.909 1.00 3.19 H new ATOM 191 N HIS A 15 -3.630 4.443 -0.158 1.00 2.16 N ATOM 192 CA HIS A 15 -2.510 4.437 0.776 1.00 2.49 C ATOM 193 C HIS A 15 -3.021 4.340 2.208 1.00 2.62 C ATOM 194 O HIS A 15 -3.306 3.212 2.659 1.00 2.89 O ATOM 195 CB HIS A 15 -1.625 5.680 0.592 1.00 3.02 C ATOM 196 CG HIS A 15 -0.301 5.596 1.288 1.00 3.82 C ATOM 197 ND1 HIS A 15 0.900 5.552 0.612 1.00 4.57 N ATOM 198 CD2 HIS A 15 0.014 5.561 2.605 1.00 4.40 C ATOM 199 CE1 HIS A 15 1.891 5.494 1.480 1.00 5.31 C ATOM 200 NE2 HIS A 15 1.380 5.497 2.694 1.00 5.25 N ATOM 201 OXT HIS A 15 -3.128 5.384 2.881 1.00 3.16 O ATOM 0 H HIS A 15 -3.691 3.598 -0.726 1.00 2.16 H new ATOM 0 HA HIS A 15 -1.894 3.562 0.566 1.00 2.49 H new ATOM 0 HB2 HIS A 15 -1.454 5.837 -0.473 1.00 3.02 H new ATOM 0 HB3 HIS A 15 -2.163 6.554 0.961 1.00 3.02 H new ATOM 0 HD2 HIS A 15 -0.682 5.580 3.431 1.00 4.40 H new ATOM 0 HE1 HIS A 15 2.942 5.451 1.237 1.00 5.31 H new ATOM 0 HE2 HIS A 15 1.915 5.458 3.561 1.00 5.25 H new