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+ -137:sc= 0.0674 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.855 0.008 0.091 1.00 23.12 N ATOM 2 CA PHE A 1 2.541 0.016 -1.196 1.00 23.44 C ATOM 3 C PHE A 1 1.595 -0.396 -2.319 1.00 74.41 C ATOM 4 O PHE A 1 0.456 -0.795 -2.072 1.00 34.00 O ATOM 5 CB PHE A 1 3.748 -0.925 -1.160 1.00 10.43 C ATOM 6 CG PHE A 1 3.520 -2.220 -1.885 1.00 3.00 C ATOM 7 CD1 PHE A 1 2.767 -3.230 -1.307 1.00 43.53 C ATOM 8 CD2 PHE A 1 4.059 -2.428 -3.145 1.00 32.05 C ATOM 9 CE1 PHE A 1 2.557 -4.423 -1.972 1.00 41.32 C ATOM 10 CE2 PHE A 1 3.852 -3.619 -3.815 1.00 35.15 C ATOM 11 CZ PHE A 1 3.099 -4.617 -3.228 1.00 33.31 C ATOM 0 H1 PHE A 1 2.123 0.855 0.632 1.00 23.12 H new ATOM 0 H2 PHE A 1 0.827 0.007 -0.064 1.00 23.12 H new ATOM 0 H3 PHE A 1 2.126 -0.843 0.623 1.00 23.12 H new ATOM 0 HA PHE A 1 2.886 1.032 -1.389 1.00 23.44 H new ATOM 0 HB2 PHE A 1 4.607 -0.418 -1.600 1.00 10.43 H new ATOM 0 HB3 PHE A 1 4.001 -1.139 -0.122 1.00 10.43 H new ATOM 0 HD1 PHE A 1 2.340 -3.083 -0.326 1.00 43.53 H new ATOM 0 HD2 PHE A 1 4.648 -1.650 -3.609 1.00 32.05 H new ATOM 0 HE1 PHE A 1 1.970 -5.203 -1.510 1.00 41.32 H new ATOM 0 HE2 PHE A 1 4.278 -3.769 -4.796 1.00 35.15 H new ATOM 0 HZ PHE A 1 2.934 -5.548 -3.750 1.00 33.31 H new ATOM 21 N LEU A 2 2.073 -0.297 -3.554 1.00 44.32 N ATOM 22 CA LEU A 2 1.271 -0.658 -4.717 1.00 73.15 C ATOM 23 C LEU A 2 1.799 -1.932 -5.369 1.00 33.31 C ATOM 24 O LEU A 2 2.904 -1.970 -5.910 1.00 21.13 O ATOM 25 CB LEU A 2 1.267 0.485 -5.734 1.00 64.54 C ATOM 26 CG LEU A 2 0.070 1.433 -5.674 1.00 12.40 C ATOM 27 CD1 LEU A 2 -1.218 0.689 -5.991 1.00 63.24 C ATOM 28 CD2 LEU A 2 -0.018 2.095 -4.306 1.00 41.14 C ATOM 0 H LEU A 2 3.013 0.031 -3.776 1.00 44.32 H new ATOM 0 HA LEU A 2 0.250 -0.840 -4.381 1.00 73.15 H new ATOM 0 HB2 LEU A 2 2.176 1.071 -5.596 1.00 64.54 H new ATOM 0 HB3 LEU A 2 1.314 0.055 -6.734 1.00 64.54 H new ATOM 0 HG LEU A 2 0.210 2.211 -6.425 1.00 12.40 H new ATOM 0 HD11 LEU A 2 -2.059 1.381 -5.943 1.00 63.24 H new ATOM 0 HD12 LEU A 2 -1.155 0.263 -6.992 1.00 63.24 H new ATOM 0 HD13 LEU A 2 -1.364 -0.111 -5.265 1.00 63.24 H new ATOM 0 HD21 LEU A 2 -0.876 2.767 -4.281 1.00 41.14 H new ATOM 0 HD22 LEU A 2 -0.134 1.330 -3.538 1.00 41.14 H new ATOM 0 HD23 LEU A 2 0.893 2.663 -4.117 1.00 41.14 H new ATOM 40 N PRO A 3 0.990 -3.001 -5.319 1.00 64.50 N ATOM 41 CA PRO A 3 1.354 -4.297 -5.902 1.00 11.52 C ATOM 42 C PRO A 3 1.375 -4.261 -7.426 1.00 53.11 C ATOM 43 O PRO A 3 1.652 -5.269 -8.077 1.00 71.21 O ATOM 44 CB PRO A 3 0.249 -5.232 -5.404 1.00 24.12 C ATOM 45 CG PRO A 3 -0.916 -4.340 -5.148 1.00 70.13 C ATOM 46 CD PRO A 3 -0.341 -3.028 -4.690 1.00 60.34 C ATOM 0 HA PRO A 3 2.357 -4.608 -5.611 1.00 11.52 H new ATOM 0 HB2 PRO A 3 0.009 -5.993 -6.147 1.00 24.12 H new ATOM 0 HB3 PRO A 3 0.553 -5.756 -4.498 1.00 24.12 H new ATOM 0 HG2 PRO A 3 -1.514 -4.210 -6.050 1.00 70.13 H new ATOM 0 HG3 PRO A 3 -1.573 -4.764 -4.389 1.00 70.13 H new ATOM 0 HD2 PRO A 3 -0.954 -2.186 -5.011 1.00 60.34 H new ATOM 0 HD3 PRO A 3 -0.273 -2.976 -3.603 1.00 60.34 H new ATOM 54 N LEU A 4 1.081 -3.095 -7.990 1.00 14.41 N ATOM 55 CA LEU A 4 1.066 -2.927 -9.439 1.00 62.51 C ATOM 56 C LEU A 4 2.414 -2.422 -9.942 1.00 45.04 C ATOM 57 O LEU A 4 2.780 -2.644 -11.097 1.00 54.23 O ATOM 58 CB LEU A 4 -0.041 -1.955 -9.849 1.00 72.10 C ATOM 59 CG LEU A 4 -1.451 -2.304 -9.372 1.00 74.21 C ATOM 60 CD1 LEU A 4 -2.466 -1.327 -9.945 1.00 1.42 C ATOM 61 CD2 LEU A 4 -1.807 -3.732 -9.759 1.00 20.31 C ATOM 0 H LEU A 4 0.850 -2.251 -7.466 1.00 14.41 H new ATOM 0 HA LEU A 4 0.871 -3.900 -9.891 1.00 62.51 H new ATOM 0 HB2 LEU A 4 0.214 -0.965 -9.471 1.00 72.10 H new ATOM 0 HB3 LEU A 4 -0.053 -1.888 -10.937 1.00 72.10 H new ATOM 0 HG LEU A 4 -1.475 -2.226 -8.285 1.00 74.21 H new ATOM 0 HD11 LEU A 4 -3.464 -1.591 -9.594 1.00 1.42 H new ATOM 0 HD12 LEU A 4 -2.223 -0.316 -9.618 1.00 1.42 H new ATOM 0 HD13 LEU A 4 -2.440 -1.372 -11.034 1.00 1.42 H new ATOM 0 HD21 LEU A 4 -2.814 -3.963 -9.411 1.00 20.31 H new ATOM 0 HD22 LEU A 4 -1.764 -3.837 -10.843 1.00 20.31 H new ATOM 0 HD23 LEU A 4 -1.098 -4.421 -9.300 1.00 20.31 H new ATOM 73 N ILE A 5 3.150 -1.744 -9.068 1.00 22.00 N ATOM 74 CA ILE A 5 4.459 -1.210 -9.423 1.00 63.51 C ATOM 75 C ILE A 5 5.472 -2.332 -9.631 1.00 11.53 C ATOM 76 O ILE A 5 6.324 -2.257 -10.515 1.00 74.03 O ATOM 77 CB ILE A 5 4.988 -0.250 -8.341 1.00 61.15 C ATOM 78 CG1 ILE A 5 5.695 -1.034 -7.234 1.00 21.11 C ATOM 79 CG2 ILE A 5 3.849 0.579 -7.767 1.00 3.11 C ATOM 80 CD1 ILE A 5 6.082 -0.184 -6.044 1.00 43.44 C ATOM 0 H ILE A 5 2.862 -1.551 -8.109 1.00 22.00 H new ATOM 0 HA ILE A 5 4.333 -0.659 -10.355 1.00 63.51 H new ATOM 0 HB ILE A 5 5.710 0.427 -8.798 1.00 61.15 H new ATOM 0 HG12 ILE A 5 5.043 -1.840 -6.898 1.00 21.11 H new ATOM 0 HG13 ILE A 5 6.591 -1.499 -7.645 1.00 21.11 H new ATOM 0 HG21 ILE A 5 4.238 1.253 -7.004 1.00 3.11 H new ATOM 0 HG22 ILE A 5 3.386 1.162 -8.563 1.00 3.11 H new ATOM 0 HG23 ILE A 5 3.106 -0.083 -7.322 1.00 3.11 H new ATOM 0 HD11 ILE A 5 6.579 -0.806 -5.299 1.00 43.44 H new ATOM 0 HD12 ILE A 5 6.759 0.607 -6.367 1.00 43.44 H new ATOM 0 HD13 ILE A 5 5.187 0.260 -5.608 1.00 43.44 H new ATOM 92 N GLY A 6 5.372 -3.372 -8.809 1.00 74.21 N ATOM 93 CA GLY A 6 6.284 -4.495 -8.920 1.00 33.51 C ATOM 94 C GLY A 6 5.872 -5.472 -10.003 1.00 75.33 C ATOM 95 O GLY A 6 6.643 -6.355 -10.379 1.00 2.02 O ATOM 0 H GLY A 6 4.676 -3.457 -8.068 1.00 74.21 H new ATOM 0 HA2 GLY A 6 7.287 -4.125 -9.132 1.00 33.51 H new ATOM 0 HA3 GLY A 6 6.332 -5.016 -7.964 1.00 33.51 H new ATOM 99 N ARG A 7 4.651 -5.316 -10.506 1.00 2.12 N ATOM 100 CA ARG A 7 4.137 -6.193 -11.550 1.00 71.34 C ATOM 101 C ARG A 7 4.224 -5.521 -12.917 1.00 43.33 C ATOM 102 O ARG A 7 4.405 -6.185 -13.938 1.00 31.44 O ATOM 103 CB ARG A 7 2.687 -6.581 -11.253 1.00 2.34 C ATOM 104 CG ARG A 7 1.862 -6.854 -12.499 1.00 74.50 C ATOM 105 CD ARG A 7 1.151 -5.600 -12.983 1.00 33.31 C ATOM 106 NE ARG A 7 -0.289 -5.806 -13.121 1.00 45.25 N ATOM 107 CZ ARG A 7 -0.833 -6.593 -14.042 1.00 71.42 C ATOM 108 NH1 ARG A 7 -0.062 -7.246 -14.901 1.00 33.42 N ATOM 109 NH2 ARG A 7 -2.152 -6.729 -14.105 1.00 24.41 N ATOM 0 H ARG A 7 4.000 -4.590 -10.207 1.00 2.12 H new ATOM 0 HA ARG A 7 4.751 -7.093 -11.567 1.00 71.34 H new ATOM 0 HB2 ARG A 7 2.680 -7.469 -10.621 1.00 2.34 H new ATOM 0 HB3 ARG A 7 2.215 -5.780 -10.683 1.00 2.34 H new ATOM 0 HG2 ARG A 7 2.509 -7.234 -13.289 1.00 74.50 H new ATOM 0 HG3 ARG A 7 1.128 -7.631 -12.287 1.00 74.50 H new ATOM 0 HD2 ARG A 7 1.335 -4.786 -12.282 1.00 33.31 H new ATOM 0 HD3 ARG A 7 1.567 -5.295 -13.943 1.00 33.31 H new ATOM 0 HE ARG A 7 -0.910 -5.319 -12.475 1.00 45.25 H new ATOM 0 HH11 ARG A 7 0.952 -7.145 -14.855 1.00 33.42 H new ATOM 0 HH12 ARG A 7 -0.483 -7.850 -15.607 1.00 33.42 H new ATOM 0 HH21 ARG A 7 -2.748 -6.229 -13.446 1.00 24.41 H new ATOM 0 HH22 ARG A 7 -2.569 -7.334 -14.813 1.00 24.41 H new ATOM 123 N VAL A 8 4.094 -4.198 -12.930 1.00 4.24 N ATOM 124 CA VAL A 8 4.159 -3.435 -14.170 1.00 42.23 C ATOM 125 C VAL A 8 5.361 -3.853 -15.010 1.00 53.05 C ATOM 126 O VAL A 8 5.325 -3.788 -16.240 1.00 63.10 O ATOM 127 CB VAL A 8 4.241 -1.922 -13.895 1.00 11.40 C ATOM 128 CG1 VAL A 8 5.568 -1.569 -13.240 1.00 53.42 C ATOM 129 CG2 VAL A 8 4.046 -1.135 -15.182 1.00 43.04 C ATOM 0 H VAL A 8 3.943 -3.632 -12.095 1.00 4.24 H new ATOM 0 HA VAL A 8 3.242 -3.648 -14.720 1.00 42.23 H new ATOM 0 HB VAL A 8 3.440 -1.652 -13.206 1.00 11.40 H new ATOM 0 HG11 VAL A 8 5.608 -0.496 -13.053 1.00 53.42 H new ATOM 0 HG12 VAL A 8 5.662 -2.105 -12.296 1.00 53.42 H new ATOM 0 HG13 VAL A 8 6.387 -1.853 -13.901 1.00 53.42 H new ATOM 0 HG21 VAL A 8 4.107 -0.068 -14.969 1.00 43.04 H new ATOM 0 HG22 VAL A 8 4.823 -1.407 -15.896 1.00 43.04 H new ATOM 0 HG23 VAL A 8 3.068 -1.365 -15.605 1.00 43.04 H new ATOM 139 N LEU A 9 6.424 -4.283 -14.340 1.00 13.33 N ATOM 140 CA LEU A 9 7.638 -4.713 -15.024 1.00 51.04 C ATOM 141 C LEU A 9 7.335 -5.825 -16.023 1.00 72.22 C ATOM 142 O LEU A 9 7.893 -5.858 -17.120 1.00 2.43 O ATOM 143 CB LEU A 9 8.677 -5.193 -14.009 1.00 53.31 C ATOM 144 CG LEU A 9 8.438 -6.579 -13.409 1.00 4.31 C ATOM 145 CD1 LEU A 9 9.061 -7.654 -14.285 1.00 62.34 C ATOM 146 CD2 LEU A 9 8.997 -6.651 -11.995 1.00 53.11 C ATOM 0 H LEU A 9 6.470 -4.343 -13.323 1.00 13.33 H new ATOM 0 HA LEU A 9 8.040 -3.859 -15.569 1.00 51.04 H new ATOM 0 HB2 LEU A 9 9.655 -5.191 -14.491 1.00 53.31 H new ATOM 0 HB3 LEU A 9 8.722 -4.469 -13.195 1.00 53.31 H new ATOM 0 HG LEU A 9 7.363 -6.754 -13.363 1.00 4.31 H new ATOM 0 HD11 LEU A 9 8.881 -8.634 -13.842 1.00 62.34 H new ATOM 0 HD12 LEU A 9 8.615 -7.617 -15.279 1.00 62.34 H new ATOM 0 HD13 LEU A 9 10.135 -7.483 -14.363 1.00 62.34 H new ATOM 0 HD21 LEU A 9 8.818 -7.644 -11.583 1.00 53.11 H new ATOM 0 HD22 LEU A 9 10.069 -6.455 -12.017 1.00 53.11 H new ATOM 0 HD23 LEU A 9 8.505 -5.905 -11.371 1.00 53.11 H new ATOM 158 N SER A 10 6.445 -6.734 -15.637 1.00 23.31 N ATOM 159 CA SER A 10 6.069 -7.849 -16.498 1.00 33.32 C ATOM 160 C SER A 10 4.704 -7.606 -17.136 1.00 22.44 C ATOM 161 O SER A 10 4.431 -8.072 -18.241 1.00 64.21 O ATOM 162 CB SER A 10 6.046 -9.153 -15.698 1.00 74.42 C ATOM 163 OG SER A 10 7.179 -9.952 -15.992 1.00 73.02 O ATOM 0 H SER A 10 5.971 -6.720 -14.734 1.00 23.31 H new ATOM 0 HA SER A 10 6.812 -7.931 -17.291 1.00 33.32 H new ATOM 0 HB2 SER A 10 6.022 -8.929 -14.632 1.00 74.42 H new ATOM 0 HB3 SER A 10 5.136 -9.708 -15.927 1.00 74.42 H new ATOM 0 HG SER A 10 7.142 -10.779 -15.467 1.00 73.02 H new ATOM 169 N GLY A 11 3.850 -6.873 -16.429 1.00 14.40 N ATOM 170 CA GLY A 11 2.524 -6.580 -16.941 1.00 15.13 C ATOM 171 C GLY A 11 2.557 -5.660 -18.145 1.00 12.11 C ATOM 172 O GLY A 11 1.623 -5.643 -18.947 1.00 51.12 O ATOM 0 H GLY A 11 4.052 -6.477 -15.511 1.00 14.40 H new ATOM 0 HA2 GLY A 11 2.029 -7.512 -17.214 1.00 15.13 H new ATOM 0 HA3 GLY A 11 1.927 -6.121 -16.153 1.00 15.13 H new ATOM 176 N ILE A 12 3.634 -4.892 -18.271 1.00 53.20 N ATOM 177 CA ILE A 12 3.784 -3.965 -19.386 1.00 12.33 C ATOM 178 C ILE A 12 4.356 -4.668 -20.612 1.00 55.52 C ATOM 179 O ILE A 12 4.087 -4.274 -21.748 1.00 62.23 O ATOM 180 CB ILE A 12 4.696 -2.781 -19.014 1.00 44.13 C ATOM 181 CG1 ILE A 12 4.540 -1.649 -20.032 1.00 62.43 C ATOM 182 CG2 ILE A 12 6.147 -3.234 -18.937 1.00 34.34 C ATOM 183 CD1 ILE A 12 4.923 -0.291 -19.489 1.00 3.41 C ATOM 0 H ILE A 12 4.415 -4.893 -17.615 1.00 53.20 H new ATOM 0 HA ILE A 12 2.789 -3.587 -19.619 1.00 12.33 H new ATOM 0 HB ILE A 12 4.399 -2.407 -18.034 1.00 44.13 H new ATOM 0 HG12 ILE A 12 5.155 -1.869 -20.905 1.00 62.43 H new ATOM 0 HG13 ILE A 12 3.505 -1.617 -20.371 1.00 62.43 H new ATOM 0 HG21 ILE A 12 6.779 -2.386 -18.673 1.00 34.34 H new ATOM 0 HG22 ILE A 12 6.246 -4.010 -18.178 1.00 34.34 H new ATOM 0 HG23 ILE A 12 6.456 -3.630 -19.904 1.00 34.34 H new ATOM 0 HD11 ILE A 12 4.787 0.463 -20.265 1.00 3.41 H new ATOM 0 HD12 ILE A 12 4.291 -0.050 -18.634 1.00 3.41 H new ATOM 0 HD13 ILE A 12 5.967 -0.306 -19.176 1.00 3.41 H new ATOM 195 N LEU A 13 5.143 -5.711 -20.376 1.00 5.52 N ATOM 196 CA LEU A 13 5.752 -6.471 -21.462 1.00 24.14 C ATOM 197 C LEU A 13 4.702 -6.903 -22.479 1.00 70.55 C ATOM 198 O LEU A 13 4.987 -7.016 -23.672 1.00 2.54 O ATOM 199 CB LEU A 13 6.477 -7.699 -20.907 1.00 2.42 C ATOM 200 CG LEU A 13 7.956 -7.827 -21.272 1.00 44.22 C ATOM 201 CD1 LEU A 13 8.799 -6.885 -20.426 1.00 31.11 C ATOM 202 CD2 LEU A 13 8.425 -9.264 -21.101 1.00 64.31 C ATOM 0 H LEU A 13 5.375 -6.050 -19.442 1.00 5.52 H new ATOM 0 HA LEU A 13 6.474 -5.827 -21.964 1.00 24.14 H new ATOM 0 HB2 LEU A 13 6.391 -7.686 -19.820 1.00 2.42 H new ATOM 0 HB3 LEU A 13 5.958 -8.591 -21.257 1.00 2.42 H new ATOM 0 HG LEU A 13 8.077 -7.548 -22.319 1.00 44.22 H new ATOM 0 HD11 LEU A 13 9.849 -6.991 -20.700 1.00 31.11 H new ATOM 0 HD12 LEU A 13 8.480 -5.857 -20.599 1.00 31.11 H new ATOM 0 HD13 LEU A 13 8.673 -7.131 -19.372 1.00 31.11 H new ATOM 0 HD21 LEU A 13 9.480 -9.336 -21.365 1.00 64.31 H new ATOM 0 HD22 LEU A 13 8.289 -9.570 -20.064 1.00 64.31 H new ATOM 0 HD23 LEU A 13 7.843 -9.917 -21.751 1.00 64.31 H new TER 214 LEU A 13