USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 115 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 1 PHE N :NH3+ -139:sc= 0.0536 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.592 -0.334 0.133 1.00 14.22 N ATOM 2 CA PHE A 1 2.322 -0.320 -1.129 1.00 23.33 C ATOM 3 C PHE A 1 1.407 -0.694 -2.291 1.00 42.21 C ATOM 4 O PHE A 1 0.252 -1.070 -2.091 1.00 34.25 O ATOM 5 CB PHE A 1 3.507 -1.287 -1.067 1.00 1.52 C ATOM 6 CG PHE A 1 3.277 -2.566 -1.818 1.00 73.51 C ATOM 7 CD1 PHE A 1 2.484 -3.568 -1.281 1.00 11.34 C ATOM 8 CD2 PHE A 1 3.852 -2.768 -3.062 1.00 63.32 C ATOM 9 CE1 PHE A 1 2.271 -4.747 -1.970 1.00 10.44 C ATOM 10 CE2 PHE A 1 3.643 -3.945 -3.756 1.00 74.12 C ATOM 11 CZ PHE A 1 2.850 -4.935 -3.209 1.00 70.14 C ATOM 0 H1 PHE A 1 1.883 0.480 0.712 1.00 14.22 H new ATOM 0 H2 PHE A 1 0.571 -0.276 -0.056 1.00 14.22 H new ATOM 0 H3 PHE A 1 1.800 -1.215 0.645 1.00 14.22 H new ATOM 0 HA PHE A 1 2.694 0.691 -1.294 1.00 23.33 H new ATOM 0 HB2 PHE A 1 4.391 -0.792 -1.470 1.00 1.52 H new ATOM 0 HB3 PHE A 1 3.721 -1.521 -0.024 1.00 1.52 H new ATOM 0 HD1 PHE A 1 2.027 -3.426 -0.313 1.00 11.34 H new ATOM 0 HD2 PHE A 1 4.471 -1.996 -3.495 1.00 63.32 H new ATOM 0 HE1 PHE A 1 1.652 -5.520 -1.540 1.00 10.44 H new ATOM 0 HE2 PHE A 1 4.099 -4.090 -4.724 1.00 74.12 H new ATOM 0 HZ PHE A 1 2.683 -5.855 -3.750 1.00 70.14 H new ATOM 21 N LEU A 2 1.932 -0.586 -3.507 1.00 34.51 N ATOM 22 CA LEU A 2 1.163 -0.912 -4.703 1.00 72.12 C ATOM 23 C LEU A 2 1.684 -2.189 -5.355 1.00 21.14 C ATOM 24 O LEU A 2 2.806 -2.245 -5.859 1.00 11.22 O ATOM 25 CB LEU A 2 1.223 0.245 -5.702 1.00 75.44 C ATOM 26 CG LEU A 2 0.045 1.220 -5.671 1.00 61.34 C ATOM 27 CD1 LEU A 2 0.260 2.283 -4.605 1.00 63.33 C ATOM 28 CD2 LEU A 2 -0.151 1.863 -7.037 1.00 22.15 C ATOM 0 H LEU A 2 2.886 -0.276 -3.690 1.00 34.51 H new ATOM 0 HA LEU A 2 0.127 -1.075 -4.406 1.00 72.12 H new ATOM 0 HB2 LEU A 2 2.139 0.807 -5.522 1.00 75.44 H new ATOM 0 HB3 LEU A 2 1.297 -0.172 -6.706 1.00 75.44 H new ATOM 0 HG LEU A 2 -0.858 0.662 -5.421 1.00 61.34 H new ATOM 0 HD11 LEU A 2 -0.588 2.968 -4.598 1.00 63.33 H new ATOM 0 HD12 LEU A 2 0.350 1.806 -3.629 1.00 63.33 H new ATOM 0 HD13 LEU A 2 1.172 2.838 -4.823 1.00 63.33 H new ATOM 0 HD21 LEU A 2 -0.993 2.554 -6.997 1.00 22.15 H new ATOM 0 HD22 LEU A 2 0.751 2.407 -7.316 1.00 22.15 H new ATOM 0 HD23 LEU A 2 -0.352 1.089 -7.778 1.00 22.15 H new ATOM 40 N PRO A 3 0.851 -3.240 -5.347 1.00 31.31 N ATOM 41 CA PRO A 3 1.205 -4.535 -5.935 1.00 70.34 C ATOM 42 C PRO A 3 1.278 -4.480 -7.458 1.00 11.25 C ATOM 43 O PRO A 3 1.557 -5.485 -8.113 1.00 40.40 O ATOM 44 CB PRO A 3 0.064 -5.452 -5.488 1.00 31.21 C ATOM 45 CG PRO A 3 -1.089 -4.537 -5.259 1.00 35.42 C ATOM 46 CD PRO A 3 -0.501 -3.245 -4.763 1.00 71.35 C ATOM 0 HA PRO A 3 2.191 -4.871 -5.615 1.00 70.34 H new ATOM 0 HB2 PRO A 3 -0.167 -6.197 -6.250 1.00 31.21 H new ATOM 0 HB3 PRO A 3 0.325 -5.995 -4.580 1.00 31.21 H new ATOM 0 HG2 PRO A 3 -1.652 -4.381 -6.179 1.00 35.42 H new ATOM 0 HG3 PRO A 3 -1.781 -4.957 -4.529 1.00 35.42 H new ATOM 0 HD2 PRO A 3 -1.084 -2.385 -5.092 1.00 71.35 H new ATOM 0 HD3 PRO A 3 -0.469 -3.210 -3.674 1.00 71.35 H new ATOM 54 N LEU A 4 1.026 -3.300 -8.015 1.00 21.45 N ATOM 55 CA LEU A 4 1.064 -3.114 -9.461 1.00 11.42 C ATOM 56 C LEU A 4 2.440 -2.635 -9.912 1.00 60.24 C ATOM 57 O LEU A 4 2.838 -2.850 -11.058 1.00 34.12 O ATOM 58 CB LEU A 4 -0.005 -2.109 -9.893 1.00 53.32 C ATOM 59 CG LEU A 4 -1.439 -2.431 -9.472 1.00 33.25 C ATOM 60 CD1 LEU A 4 -2.409 -1.418 -10.059 1.00 11.42 C ATOM 61 CD2 LEU A 4 -1.816 -3.842 -9.899 1.00 32.34 C ATOM 0 H LEU A 4 0.793 -2.459 -7.487 1.00 21.45 H new ATOM 0 HA LEU A 4 0.862 -4.076 -9.932 1.00 11.42 H new ATOM 0 HB2 LEU A 4 0.260 -1.132 -9.490 1.00 53.32 H new ATOM 0 HB3 LEU A 4 0.023 -2.024 -10.979 1.00 53.32 H new ATOM 0 HG LEU A 4 -1.499 -2.373 -8.385 1.00 33.25 H new ATOM 0 HD11 LEU A 4 -3.424 -1.664 -9.748 1.00 11.42 H new ATOM 0 HD12 LEU A 4 -2.152 -0.420 -9.703 1.00 11.42 H new ATOM 0 HD13 LEU A 4 -2.347 -1.443 -11.147 1.00 11.42 H new ATOM 0 HD21 LEU A 4 -2.840 -4.054 -9.591 1.00 32.34 H new ATOM 0 HD22 LEU A 4 -1.738 -3.927 -10.983 1.00 32.34 H new ATOM 0 HD23 LEU A 4 -1.141 -4.557 -9.429 1.00 32.34 H new ATOM 73 N ILE A 5 3.163 -1.988 -9.005 1.00 12.14 N ATOM 74 CA ILE A 5 4.496 -1.482 -9.309 1.00 33.41 C ATOM 75 C ILE A 5 5.488 -2.625 -9.494 1.00 21.32 C ATOM 76 O ILE A 5 6.375 -2.560 -10.343 1.00 44.44 O ATOM 77 CB ILE A 5 5.009 -0.546 -8.200 1.00 4.25 C ATOM 78 CG1 ILE A 5 5.662 -1.357 -7.078 1.00 71.34 C ATOM 79 CG2 ILE A 5 3.871 0.302 -7.653 1.00 52.51 C ATOM 80 CD1 ILE A 5 6.028 -0.529 -5.867 1.00 14.32 C ATOM 0 H ILE A 5 2.848 -1.802 -8.053 1.00 12.14 H new ATOM 0 HA ILE A 5 4.416 -0.919 -10.239 1.00 33.41 H new ATOM 0 HB ILE A 5 5.760 0.119 -8.627 1.00 4.25 H new ATOM 0 HG12 ILE A 5 4.982 -2.152 -6.772 1.00 71.34 H new ATOM 0 HG13 ILE A 5 6.561 -1.838 -7.464 1.00 71.34 H new ATOM 0 HG21 ILE A 5 4.250 0.958 -6.870 1.00 52.51 H new ATOM 0 HG22 ILE A 5 3.447 0.904 -8.457 1.00 52.51 H new ATOM 0 HG23 ILE A 5 3.099 -0.348 -7.240 1.00 52.51 H new ATOM 0 HD11 ILE A 5 6.486 -1.170 -5.113 1.00 14.32 H new ATOM 0 HD12 ILE A 5 6.733 0.250 -6.158 1.00 14.32 H new ATOM 0 HD13 ILE A 5 5.129 -0.069 -5.455 1.00 14.32 H new ATOM 92 N GLY A 6 5.330 -3.675 -8.692 1.00 42.45 N ATOM 93 CA GLY A 6 6.218 -4.819 -8.785 1.00 4.44 C ATOM 94 C GLY A 6 5.825 -5.769 -9.898 1.00 25.42 C ATOM 95 O GLY A 6 6.594 -6.658 -10.264 1.00 64.41 O ATOM 0 H GLY A 6 4.603 -3.753 -7.980 1.00 42.45 H new ATOM 0 HA2 GLY A 6 7.237 -4.471 -8.952 1.00 4.44 H new ATOM 0 HA3 GLY A 6 6.215 -5.355 -7.836 1.00 4.44 H new ATOM 99 N ARG A 7 4.625 -5.584 -10.436 1.00 53.32 N ATOM 100 CA ARG A 7 4.130 -6.434 -11.512 1.00 61.12 C ATOM 101 C ARG A 7 4.287 -5.746 -12.865 1.00 1.10 C ATOM 102 O ARG A 7 4.520 -6.399 -13.882 1.00 53.03 O ATOM 103 CB ARG A 7 2.661 -6.789 -11.276 1.00 71.10 C ATOM 104 CG ARG A 7 1.885 -7.056 -12.556 1.00 4.52 C ATOM 105 CD ARG A 7 1.206 -5.795 -13.068 1.00 34.32 C ATOM 106 NE ARG A 7 -0.165 -6.051 -13.502 1.00 14.45 N ATOM 107 CZ ARG A 7 -0.843 -5.243 -14.310 1.00 62.11 C ATOM 108 NH1 ARG A 7 -0.279 -4.135 -14.771 1.00 22.13 N ATOM 109 NH2 ARG A 7 -2.087 -5.544 -14.660 1.00 0.22 N ATOM 0 H ARG A 7 3.977 -4.853 -10.144 1.00 53.32 H new ATOM 0 HA ARG A 7 4.721 -7.350 -11.519 1.00 61.12 H new ATOM 0 HB2 ARG A 7 2.607 -7.671 -10.638 1.00 71.10 H new ATOM 0 HB3 ARG A 7 2.182 -5.974 -10.734 1.00 71.10 H new ATOM 0 HG2 ARG A 7 2.561 -7.442 -13.319 1.00 4.52 H new ATOM 0 HG3 ARG A 7 1.135 -7.826 -12.375 1.00 4.52 H new ATOM 0 HD2 ARG A 7 1.203 -5.040 -12.282 1.00 34.32 H new ATOM 0 HD3 ARG A 7 1.780 -5.386 -13.900 1.00 34.32 H new ATOM 0 HE ARG A 7 -0.627 -6.896 -13.166 1.00 14.45 H new ATOM 0 HH11 ARG A 7 0.678 -3.901 -14.505 1.00 22.13 H new ATOM 0 HH12 ARG A 7 -0.802 -3.517 -15.391 1.00 22.13 H new ATOM 0 HH21 ARG A 7 -2.524 -6.396 -14.309 1.00 0.22 H new ATOM 0 HH22 ARG A 7 -2.607 -4.923 -15.280 1.00 0.22 H new ATOM 123 N VAL A 8 4.158 -4.423 -12.869 1.00 13.02 N ATOM 124 CA VAL A 8 4.286 -3.646 -14.096 1.00 13.23 C ATOM 125 C VAL A 8 5.509 -4.079 -14.896 1.00 2.05 C ATOM 126 O VAL A 8 5.516 -4.014 -16.126 1.00 15.24 O ATOM 127 CB VAL A 8 4.389 -2.138 -13.797 1.00 74.31 C ATOM 128 CG1 VAL A 8 5.687 -1.826 -13.068 1.00 54.42 C ATOM 129 CG2 VAL A 8 4.282 -1.332 -15.083 1.00 20.42 C ATOM 0 H VAL A 8 3.965 -3.867 -12.036 1.00 13.02 H new ATOM 0 HA VAL A 8 3.387 -3.832 -14.684 1.00 13.23 H new ATOM 0 HB VAL A 8 3.560 -1.856 -13.148 1.00 74.31 H new ATOM 0 HG11 VAL A 8 5.742 -0.756 -12.865 1.00 54.42 H new ATOM 0 HG12 VAL A 8 5.717 -2.376 -12.127 1.00 54.42 H new ATOM 0 HG13 VAL A 8 6.533 -2.122 -13.688 1.00 54.42 H new ATOM 0 HG21 VAL A 8 4.357 -0.269 -14.853 1.00 20.42 H new ATOM 0 HG22 VAL A 8 5.090 -1.615 -15.758 1.00 20.42 H new ATOM 0 HG23 VAL A 8 3.323 -1.534 -15.560 1.00 20.42 H new ATOM 139 N LEU A 9 6.544 -4.522 -14.190 1.00 12.11 N ATOM 140 CA LEU A 9 7.775 -4.967 -14.834 1.00 33.31 C ATOM 141 C LEU A 9 7.480 -6.005 -15.912 1.00 63.31 C ATOM 142 O LEU A 9 8.042 -5.955 -17.006 1.00 65.20 O ATOM 143 CB LEU A 9 8.734 -5.552 -13.796 1.00 1.34 C ATOM 144 CG LEU A 9 8.992 -4.689 -12.560 1.00 20.34 C ATOM 145 CD1 LEU A 9 9.061 -5.554 -11.310 1.00 50.14 C ATOM 146 CD2 LEU A 9 10.274 -3.887 -12.727 1.00 25.41 C ATOM 0 H LEU A 9 6.555 -4.583 -13.172 1.00 12.11 H new ATOM 0 HA LEU A 9 8.243 -4.103 -15.305 1.00 33.31 H new ATOM 0 HB2 LEU A 9 8.340 -6.514 -13.467 1.00 1.34 H new ATOM 0 HB3 LEU A 9 9.689 -5.749 -14.283 1.00 1.34 H new ATOM 0 HG LEU A 9 8.163 -3.991 -12.449 1.00 20.34 H new ATOM 0 HD11 LEU A 9 9.245 -4.923 -10.441 1.00 50.14 H new ATOM 0 HD12 LEU A 9 8.117 -6.083 -11.181 1.00 50.14 H new ATOM 0 HD13 LEU A 9 9.871 -6.277 -11.412 1.00 50.14 H new ATOM 0 HD21 LEU A 9 10.441 -3.279 -11.838 1.00 25.41 H new ATOM 0 HD22 LEU A 9 11.114 -4.568 -12.864 1.00 25.41 H new ATOM 0 HD23 LEU A 9 10.187 -3.239 -13.599 1.00 25.41 H new ATOM 158 N SER A 10 6.594 -6.944 -15.596 1.00 70.12 N ATOM 159 CA SER A 10 6.226 -7.995 -16.537 1.00 74.24 C ATOM 160 C SER A 10 4.866 -7.708 -17.168 1.00 21.35 C ATOM 161 O SER A 10 4.602 -8.097 -18.305 1.00 11.35 O ATOM 162 CB SER A 10 6.198 -9.353 -15.833 1.00 15.11 C ATOM 163 OG SER A 10 7.223 -10.201 -16.319 1.00 61.33 O ATOM 0 H SER A 10 6.118 -6.998 -14.696 1.00 70.12 H new ATOM 0 HA SER A 10 6.976 -8.019 -17.328 1.00 74.24 H new ATOM 0 HB2 SER A 10 6.318 -9.212 -14.759 1.00 15.11 H new ATOM 0 HB3 SER A 10 5.228 -9.826 -15.986 1.00 15.11 H new ATOM 0 HG SER A 10 7.184 -11.062 -15.852 1.00 61.33 H new ATOM 169 N GLY A 11 4.006 -7.024 -16.419 1.00 21.54 N ATOM 170 CA GLY A 11 2.684 -6.697 -16.919 1.00 50.42 C ATOM 171 C GLY A 11 2.729 -5.733 -18.088 1.00 43.42 C ATOM 172 O GLY A 11 1.800 -5.681 -18.895 1.00 3.02 O ATOM 0 H GLY A 11 4.202 -6.691 -15.475 1.00 21.54 H new ATOM 0 HA2 GLY A 11 2.178 -7.612 -17.226 1.00 50.42 H new ATOM 0 HA3 GLY A 11 2.092 -6.260 -16.114 1.00 50.42 H new ATOM 176 N ILE A 12 3.811 -4.966 -18.179 1.00 72.35 N ATOM 177 CA ILE A 12 3.972 -3.999 -19.258 1.00 64.30 C ATOM 178 C ILE A 12 4.546 -4.660 -20.507 1.00 52.32 C ATOM 179 O ILE A 12 4.287 -4.222 -21.629 1.00 1.50 O ATOM 180 CB ILE A 12 4.891 -2.836 -18.838 1.00 73.25 C ATOM 181 CG1 ILE A 12 4.739 -1.662 -19.808 1.00 34.30 C ATOM 182 CG2 ILE A 12 6.339 -3.299 -18.781 1.00 51.24 C ATOM 183 CD1 ILE A 12 3.622 -0.712 -19.436 1.00 21.03 C ATOM 0 H ILE A 12 4.588 -4.996 -17.519 1.00 72.35 H new ATOM 0 HA ILE A 12 2.980 -3.606 -19.481 1.00 64.30 H new ATOM 0 HB ILE A 12 4.598 -2.501 -17.843 1.00 73.25 H new ATOM 0 HG12 ILE A 12 5.678 -1.109 -19.847 1.00 34.30 H new ATOM 0 HG13 ILE A 12 4.556 -2.050 -20.810 1.00 34.30 H new ATOM 0 HG21 ILE A 12 6.976 -2.466 -18.483 1.00 51.24 H new ATOM 0 HG22 ILE A 12 6.434 -4.107 -18.055 1.00 51.24 H new ATOM 0 HG23 ILE A 12 6.646 -3.656 -19.764 1.00 51.24 H new ATOM 0 HD11 ILE A 12 3.572 0.095 -20.167 1.00 21.03 H new ATOM 0 HD12 ILE A 12 2.675 -1.251 -19.426 1.00 21.03 H new ATOM 0 HD13 ILE A 12 3.813 -0.295 -18.447 1.00 21.03 H new ATOM 195 N LEU A 13 5.324 -5.717 -20.306 1.00 63.11 N ATOM 196 CA LEU A 13 5.934 -6.441 -21.417 1.00 14.24 C ATOM 197 C LEU A 13 4.886 -6.826 -22.456 1.00 52.20 C ATOM 198 O LEU A 13 3.684 -6.732 -22.205 1.00 64.24 O ATOM 199 CB LEU A 13 6.646 -7.694 -20.905 1.00 35.32 C ATOM 200 CG LEU A 13 7.347 -8.547 -21.963 1.00 35.22 C ATOM 201 CD1 LEU A 13 8.704 -9.012 -21.460 1.00 22.43 C ATOM 202 CD2 LEU A 13 6.481 -9.739 -22.347 1.00 1.44 C ATOM 0 H LEU A 13 5.548 -6.093 -19.384 1.00 63.11 H new ATOM 0 HA LEU A 13 6.664 -5.784 -21.890 1.00 14.24 H new ATOM 0 HB2 LEU A 13 7.385 -7.390 -20.164 1.00 35.32 H new ATOM 0 HB3 LEU A 13 5.916 -8.318 -20.390 1.00 35.32 H new ATOM 0 HG LEU A 13 7.502 -7.935 -22.851 1.00 35.22 H new ATOM 0 HD11 LEU A 13 9.188 -9.618 -22.226 1.00 22.43 H new ATOM 0 HD12 LEU A 13 9.326 -8.145 -21.236 1.00 22.43 H new ATOM 0 HD13 LEU A 13 8.573 -9.607 -20.556 1.00 22.43 H new ATOM 0 HD21 LEU A 13 6.996 -10.335 -23.101 1.00 1.44 H new ATOM 0 HD22 LEU A 13 6.294 -10.352 -21.465 1.00 1.44 H new ATOM 0 HD23 LEU A 13 5.532 -9.385 -22.750 1.00 1.44 H new TER 214 LEU A 13