USER MOD reduce.3.24.130724 H: found=0, std=0, add=125, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 123 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 LYS N :NH3+ 176:sc= -0.641 (180deg=-0.71) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN : amide:sc= -0.168 X(o=-0.17,f=0) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.546 0.172 0.038 1.00 15.43 N ATOM 2 CA LYS A 1 2.131 0.040 -1.291 1.00 13.24 C ATOM 3 C LYS A 1 3.044 -1.179 -1.364 1.00 71.41 C ATOM 4 O LYS A 1 3.731 -1.394 -2.364 1.00 2.34 O ATOM 5 CB LYS A 1 2.917 1.302 -1.652 1.00 5.12 C ATOM 6 CG LYS A 1 3.958 1.688 -0.615 1.00 21.23 C ATOM 7 CD LYS A 1 3.417 2.718 0.362 1.00 13.20 C ATOM 8 CE LYS A 1 3.239 4.075 -0.301 1.00 52.32 C ATOM 9 NZ LYS A 1 3.342 5.190 0.680 1.00 4.35 N ATOM 0 H1 LYS A 1 0.983 1.045 0.084 1.00 15.43 H new ATOM 0 H2 LYS A 1 0.933 -0.646 0.230 1.00 15.43 H new ATOM 0 H3 LYS A 1 2.304 0.211 0.749 1.00 15.43 H new ATOM 0 HA LYS A 1 1.320 -0.092 -2.007 1.00 13.24 H new ATOM 0 HB2 LYS A 1 3.411 1.150 -2.612 1.00 5.12 H new ATOM 0 HB3 LYS A 1 2.220 2.130 -1.780 1.00 5.12 H new ATOM 0 HG2 LYS A 1 4.276 0.800 -0.069 1.00 21.23 H new ATOM 0 HG3 LYS A 1 4.840 2.088 -1.115 1.00 21.23 H new ATOM 0 HD2 LYS A 1 2.461 2.377 0.759 1.00 13.20 H new ATOM 0 HD3 LYS A 1 4.098 2.812 1.208 1.00 13.20 H new ATOM 0 HE2 LYS A 1 3.995 4.202 -1.076 1.00 52.32 H new ATOM 0 HE3 LYS A 1 2.268 4.114 -0.794 1.00 52.32 H new ATOM 0 HZ1 LYS A 1 3.215 6.098 0.188 1.00 4.35 H new ATOM 0 HZ2 LYS A 1 2.605 5.083 1.406 1.00 4.35 H new ATOM 0 HZ3 LYS A 1 4.278 5.169 1.132 1.00 4.35 H new ATOM 23 N LEU A 2 3.045 -1.976 -0.301 1.00 65.44 N ATOM 24 CA LEU A 2 3.873 -3.176 -0.246 1.00 63.31 C ATOM 25 C LEU A 2 3.536 -4.124 -1.393 1.00 34.15 C ATOM 26 O LEU A 2 4.346 -4.967 -1.774 1.00 23.33 O ATOM 27 CB LEU A 2 3.683 -3.890 1.094 1.00 40.25 C ATOM 28 CG LEU A 2 4.913 -4.606 1.653 1.00 34.01 C ATOM 29 CD1 LEU A 2 5.262 -5.814 0.798 1.00 44.35 C ATOM 30 CD2 LEU A 2 6.094 -3.650 1.738 1.00 32.43 C ATOM 0 H LEU A 2 2.482 -1.813 0.534 1.00 65.44 H new ATOM 0 HA LEU A 2 4.915 -2.873 -0.345 1.00 63.31 H new ATOM 0 HB2 LEU A 2 3.348 -3.158 1.829 1.00 40.25 H new ATOM 0 HB3 LEU A 2 2.881 -4.620 0.983 1.00 40.25 H new ATOM 0 HG LEU A 2 4.681 -4.955 2.659 1.00 34.01 H new ATOM 0 HD11 LEU A 2 6.140 -6.311 1.211 1.00 44.35 H new ATOM 0 HD12 LEU A 2 4.422 -6.509 0.790 1.00 44.35 H new ATOM 0 HD13 LEU A 2 5.475 -5.490 -0.221 1.00 44.35 H new ATOM 0 HD21 LEU A 2 6.960 -4.177 2.138 1.00 32.43 H new ATOM 0 HD22 LEU A 2 6.327 -3.271 0.743 1.00 32.43 H new ATOM 0 HD23 LEU A 2 5.841 -2.817 2.394 1.00 32.43 H new ATOM 42 N GLY A 3 2.333 -3.978 -1.940 1.00 52.31 N ATOM 43 CA GLY A 3 1.910 -4.826 -3.039 1.00 52.10 C ATOM 44 C GLY A 3 2.809 -4.695 -4.252 1.00 3.00 C ATOM 45 O GLY A 3 2.790 -5.544 -5.143 1.00 74.22 O ATOM 0 H GLY A 3 1.644 -3.288 -1.642 1.00 52.31 H new ATOM 0 HA2 GLY A 3 1.900 -5.865 -2.709 1.00 52.10 H new ATOM 0 HA3 GLY A 3 0.888 -4.570 -3.319 1.00 52.10 H new ATOM 49 N PHE A 4 3.600 -3.627 -4.288 1.00 74.21 N ATOM 50 CA PHE A 4 4.509 -3.386 -5.403 1.00 32.35 C ATOM 51 C PHE A 4 5.786 -4.208 -5.250 1.00 13.40 C ATOM 52 O PHE A 4 6.362 -4.669 -6.235 1.00 50.24 O ATOM 53 CB PHE A 4 4.854 -1.898 -5.494 1.00 72.44 C ATOM 54 CG PHE A 4 6.311 -1.635 -5.747 1.00 72.53 C ATOM 55 CD1 PHE A 4 6.879 -1.931 -6.976 1.00 74.01 C ATOM 56 CD2 PHE A 4 7.113 -1.093 -4.756 1.00 33.20 C ATOM 57 CE1 PHE A 4 8.219 -1.690 -7.212 1.00 40.14 C ATOM 58 CE2 PHE A 4 8.453 -0.850 -4.987 1.00 5.45 C ATOM 59 CZ PHE A 4 9.008 -1.149 -6.216 1.00 34.43 C ATOM 0 H PHE A 4 3.630 -2.915 -3.558 1.00 74.21 H new ATOM 0 HA PHE A 4 4.008 -3.692 -6.321 1.00 32.35 H new ATOM 0 HB2 PHE A 4 4.267 -1.445 -6.293 1.00 72.44 H new ATOM 0 HB3 PHE A 4 4.560 -1.408 -4.566 1.00 72.44 H new ATOM 0 HD1 PHE A 4 6.267 -2.355 -7.758 1.00 74.01 H new ATOM 0 HD2 PHE A 4 6.686 -0.858 -3.792 1.00 33.20 H new ATOM 0 HE1 PHE A 4 8.649 -1.925 -8.175 1.00 40.14 H new ATOM 0 HE2 PHE A 4 9.067 -0.426 -4.206 1.00 5.45 H new ATOM 0 HZ PHE A 4 10.056 -0.960 -6.397 1.00 34.43 H new ATOM 69 N PHE A 5 6.223 -4.386 -4.008 1.00 13.43 N ATOM 70 CA PHE A 5 7.432 -5.150 -3.725 1.00 2.52 C ATOM 71 C PHE A 5 7.246 -6.619 -4.092 1.00 13.23 C ATOM 72 O PHE A 5 8.029 -7.185 -4.855 1.00 54.42 O ATOM 73 CB PHE A 5 7.805 -5.025 -2.246 1.00 45.12 C ATOM 74 CG PHE A 5 8.094 -3.615 -1.818 1.00 12.54 C ATOM 75 CD1 PHE A 5 7.065 -2.701 -1.656 1.00 74.14 C ATOM 76 CD2 PHE A 5 9.394 -3.202 -1.576 1.00 45.04 C ATOM 77 CE1 PHE A 5 7.326 -1.403 -1.262 1.00 4.42 C ATOM 78 CE2 PHE A 5 9.662 -1.905 -1.181 1.00 63.01 C ATOM 79 CZ PHE A 5 8.627 -1.004 -1.025 1.00 3.12 C ATOM 0 H PHE A 5 5.758 -4.011 -3.181 1.00 13.43 H new ATOM 0 HA PHE A 5 8.240 -4.742 -4.332 1.00 2.52 H new ATOM 0 HB2 PHE A 5 6.990 -5.421 -1.639 1.00 45.12 H new ATOM 0 HB3 PHE A 5 8.680 -5.643 -2.047 1.00 45.12 H new ATOM 0 HD1 PHE A 5 6.046 -3.007 -1.840 1.00 74.14 H new ATOM 0 HD2 PHE A 5 10.208 -3.902 -1.697 1.00 45.04 H new ATOM 0 HE1 PHE A 5 6.514 -0.701 -1.139 1.00 4.42 H new ATOM 0 HE2 PHE A 5 10.680 -1.596 -0.994 1.00 63.01 H new ATOM 0 HZ PHE A 5 8.834 0.011 -0.718 1.00 3.12 H new ATOM 89 N LYS A 6 6.203 -7.232 -3.542 1.00 0.12 N ATOM 90 CA LYS A 6 5.911 -8.635 -3.810 1.00 71.10 C ATOM 91 C LYS A 6 5.755 -8.882 -5.307 1.00 41.22 C ATOM 92 O LYS A 6 5.751 -10.027 -5.760 1.00 14.41 O ATOM 93 CB LYS A 6 4.637 -9.061 -3.077 1.00 21.42 C ATOM 94 CG LYS A 6 4.595 -8.621 -1.624 1.00 2.51 C ATOM 95 CD LYS A 6 5.961 -8.735 -0.967 1.00 15.12 C ATOM 96 CE LYS A 6 5.840 -8.954 0.534 1.00 44.15 C ATOM 97 NZ LYS A 6 5.759 -10.400 0.878 1.00 35.32 N ATOM 0 H LYS A 6 5.546 -6.779 -2.908 1.00 0.12 H new ATOM 0 HA LYS A 6 6.749 -9.230 -3.447 1.00 71.10 H new ATOM 0 HB2 LYS A 6 3.773 -8.648 -3.598 1.00 21.42 H new ATOM 0 HB3 LYS A 6 4.548 -10.146 -3.122 1.00 21.42 H new ATOM 0 HG2 LYS A 6 4.247 -7.590 -1.565 1.00 2.51 H new ATOM 0 HG3 LYS A 6 3.876 -9.232 -1.079 1.00 2.51 H new ATOM 0 HD2 LYS A 6 6.513 -9.562 -1.413 1.00 15.12 H new ATOM 0 HD3 LYS A 6 6.535 -7.828 -1.159 1.00 15.12 H new ATOM 0 HE2 LYS A 6 6.699 -8.509 1.036 1.00 44.15 H new ATOM 0 HE3 LYS A 6 4.952 -8.442 0.905 1.00 44.15 H new ATOM 0 HZ1 LYS A 6 5.678 -10.507 1.909 1.00 35.32 H new ATOM 0 HZ2 LYS A 6 4.925 -10.820 0.419 1.00 35.32 H new ATOM 0 HZ3 LYS A 6 6.617 -10.884 0.546 1.00 35.32 H new ATOM 111 N ARG A 7 5.629 -7.801 -6.070 1.00 71.14 N ATOM 112 CA ARG A 7 5.473 -7.901 -7.517 1.00 23.15 C ATOM 113 C ARG A 7 6.816 -8.167 -8.191 1.00 1.32 C ATOM 114 O ARG A 7 6.940 -9.077 -9.010 1.00 1.30 O ATOM 115 CB ARG A 7 4.856 -6.617 -8.074 1.00 75.53 C ATOM 116 CG ARG A 7 4.534 -6.691 -9.558 1.00 45.11 C ATOM 117 CD ARG A 7 5.743 -6.330 -10.408 1.00 54.50 C ATOM 118 NE ARG A 7 5.468 -5.207 -11.301 1.00 12.12 N ATOM 119 CZ ARG A 7 6.331 -4.759 -12.206 1.00 31.31 C ATOM 120 NH1 ARG A 7 7.517 -5.336 -12.338 1.00 23.43 N ATOM 121 NH2 ARG A 7 6.008 -3.733 -12.982 1.00 13.42 N ATOM 0 H ARG A 7 5.632 -6.846 -5.711 1.00 71.14 H new ATOM 0 HA ARG A 7 4.807 -8.738 -7.729 1.00 23.15 H new ATOM 0 HB2 ARG A 7 3.942 -6.394 -7.523 1.00 75.53 H new ATOM 0 HB3 ARG A 7 5.543 -5.789 -7.901 1.00 75.53 H new ATOM 0 HG2 ARG A 7 4.198 -7.697 -9.809 1.00 45.11 H new ATOM 0 HG3 ARG A 7 3.711 -6.014 -9.787 1.00 45.11 H new ATOM 0 HD2 ARG A 7 6.581 -6.080 -9.758 1.00 54.50 H new ATOM 0 HD3 ARG A 7 6.044 -7.196 -10.997 1.00 54.50 H new ATOM 0 HE ARG A 7 4.564 -4.741 -11.225 1.00 12.12 H new ATOM 0 HH11 ARG A 7 7.769 -6.126 -11.744 1.00 23.43 H new ATOM 0 HH12 ARG A 7 8.178 -4.990 -13.034 1.00 23.43 H new ATOM 0 HH21 ARG A 7 5.096 -3.287 -12.884 1.00 13.42 H new ATOM 0 HH22 ARG A 7 6.672 -3.390 -13.676 1.00 13.42 H new ATOM 135 N GLN A 8 7.817 -7.366 -7.840 1.00 42.22 N ATOM 136 CA GLN A 8 9.150 -7.514 -8.413 1.00 31.23 C ATOM 137 C GLN A 8 10.020 -8.412 -7.540 1.00 63.40 C ATOM 138 O GLN A 8 11.018 -8.967 -8.003 1.00 15.21 O ATOM 139 CB GLN A 8 9.813 -6.145 -8.577 1.00 32.50 C ATOM 140 CG GLN A 8 10.720 -6.051 -9.793 1.00 52.32 C ATOM 141 CD GLN A 8 11.506 -4.755 -9.836 1.00 34.03 C ATOM 142 OE1 GLN A 8 11.456 -4.017 -10.820 1.00 74.23 O ATOM 143 NE2 GLN A 8 12.237 -4.471 -8.765 1.00 3.33 N ATOM 0 H GLN A 8 7.731 -6.609 -7.162 1.00 42.22 H new ATOM 0 HA GLN A 8 9.047 -7.979 -9.393 1.00 31.23 H new ATOM 0 HB2 GLN A 8 9.038 -5.382 -8.652 1.00 32.50 H new ATOM 0 HB3 GLN A 8 10.394 -5.922 -7.682 1.00 32.50 H new ATOM 0 HG2 GLN A 8 11.413 -6.892 -9.790 1.00 52.32 H new ATOM 0 HG3 GLN A 8 10.118 -6.137 -10.698 1.00 52.32 H new ATOM 0 HE21 GLN A 8 12.249 -5.112 -7.971 1.00 3.33 H new ATOM 0 HE22 GLN A 8 12.787 -3.612 -8.736 1.00 3.33 H new ATOM 152 N TYR A 9 9.637 -8.551 -6.276 1.00 21.42 N ATOM 153 CA TYR A 9 10.384 -9.380 -5.337 1.00 63.23 C ATOM 154 C TYR A 9 10.051 -10.857 -5.530 1.00 4.43 C ATOM 155 O TYR A 9 10.941 -11.708 -5.558 1.00 54.45 O ATOM 156 CB TYR A 9 10.079 -8.960 -3.899 1.00 31.34 C ATOM 157 CG TYR A 9 10.885 -7.770 -3.431 1.00 42.31 C ATOM 158 CD1 TYR A 9 10.602 -6.490 -3.892 1.00 5.12 C ATOM 159 CD2 TYR A 9 11.930 -7.925 -2.528 1.00 15.24 C ATOM 160 CE1 TYR A 9 11.337 -5.400 -3.468 1.00 2.40 C ATOM 161 CE2 TYR A 9 12.669 -6.840 -2.097 1.00 53.01 C ATOM 162 CZ TYR A 9 12.369 -5.580 -2.570 1.00 50.45 C ATOM 163 OH TYR A 9 13.102 -4.496 -2.145 1.00 3.23 O ATOM 0 H TYR A 9 8.813 -8.100 -5.878 1.00 21.42 H new ATOM 0 HA TYR A 9 11.447 -9.238 -5.532 1.00 63.23 H new ATOM 0 HB2 TYR A 9 9.018 -8.725 -3.816 1.00 31.34 H new ATOM 0 HB3 TYR A 9 10.272 -9.802 -3.235 1.00 31.34 H new ATOM 0 HD1 TYR A 9 9.794 -6.345 -4.594 1.00 5.12 H new ATOM 0 HD2 TYR A 9 12.169 -8.911 -2.157 1.00 15.24 H new ATOM 0 HE1 TYR A 9 11.105 -4.412 -3.837 1.00 2.40 H new ATOM 0 HE2 TYR A 9 13.477 -6.978 -1.394 1.00 53.01 H new ATOM 0 HH TYR A 9 13.790 -4.794 -1.514 1.00 3.23 H new ATOM 173 N LYS A 10 8.763 -11.153 -5.662 1.00 30.33 N ATOM 174 CA LYS A 10 8.309 -12.526 -5.854 1.00 2.45 C ATOM 175 C LYS A 10 8.842 -13.097 -7.164 1.00 2.14 C ATOM 176 O LYS A 10 9.143 -14.287 -7.256 1.00 25.03 O ATOM 177 CB LYS A 10 6.780 -12.585 -5.844 1.00 10.03 C ATOM 178 CG LYS A 10 6.225 -13.994 -5.957 1.00 62.44 C ATOM 179 CD LYS A 10 6.836 -14.920 -4.918 1.00 41.43 C ATOM 180 CE LYS A 10 6.255 -16.322 -5.010 1.00 73.12 C ATOM 181 NZ LYS A 10 7.085 -17.212 -5.868 1.00 45.20 N ATOM 0 H LYS A 10 8.014 -10.461 -5.640 1.00 30.33 H new ATOM 0 HA LYS A 10 8.695 -13.129 -5.032 1.00 2.45 H new ATOM 0 HB2 LYS A 10 6.413 -12.132 -4.923 1.00 10.03 H new ATOM 0 HB3 LYS A 10 6.396 -11.985 -6.669 1.00 10.03 H new ATOM 0 HG2 LYS A 10 5.142 -13.970 -5.833 1.00 62.44 H new ATOM 0 HG3 LYS A 10 6.423 -14.385 -6.955 1.00 62.44 H new ATOM 0 HD2 LYS A 10 7.916 -14.963 -5.058 1.00 41.43 H new ATOM 0 HD3 LYS A 10 6.659 -14.517 -3.921 1.00 41.43 H new ATOM 0 HE2 LYS A 10 6.179 -16.750 -4.010 1.00 73.12 H new ATOM 0 HE3 LYS A 10 5.243 -16.270 -5.413 1.00 73.12 H new ATOM 0 HZ1 LYS A 10 6.655 -18.158 -5.905 1.00 45.20 H new ATOM 0 HZ2 LYS A 10 7.137 -16.818 -6.829 1.00 45.20 H new ATOM 0 HZ3 LYS A 10 8.043 -17.283 -5.470 1.00 45.20 H new ATOM 195 N ASP A 11 8.957 -12.241 -8.173 1.00 64.32 N ATOM 196 CA ASP A 11 9.457 -12.661 -9.478 1.00 11.44 C ATOM 197 C ASP A 11 10.941 -13.008 -9.405 1.00 54.13 C ATOM 198 O ASP A 11 11.388 -13.990 -9.997 1.00 54.35 O ATOM 199 CB ASP A 11 9.228 -11.559 -10.513 1.00 42.33 C ATOM 200 CG ASP A 11 8.746 -12.105 -11.843 1.00 1.11 C ATOM 201 OD1 ASP A 11 9.592 -12.573 -12.633 1.00 32.40 O ATOM 202 OD2 ASP A 11 7.523 -12.063 -12.094 1.00 22.03 O ATOM 0 H ASP A 11 8.711 -11.253 -8.113 1.00 64.32 H new ATOM 0 HA ASP A 11 8.909 -13.553 -9.781 1.00 11.44 H new ATOM 0 HB2 ASP A 11 8.496 -10.849 -10.128 1.00 42.33 H new ATOM 0 HB3 ASP A 11 10.156 -11.008 -10.665 1.00 42.33 H new ATOM 207 N MET A 12 11.699 -12.195 -8.677 1.00 35.15 N ATOM 208 CA MET A 12 13.132 -12.417 -8.527 1.00 41.02 C ATOM 209 C MET A 12 13.405 -13.619 -7.628 1.00 44.24 C ATOM 210 O MET A 12 14.329 -14.394 -7.877 1.00 13.44 O ATOM 211 CB MET A 12 13.805 -11.170 -7.950 1.00 64.31 C ATOM 212 CG MET A 12 15.002 -10.696 -8.759 1.00 73.13 C ATOM 213 SD MET A 12 14.761 -9.050 -9.455 1.00 62.22 S ATOM 214 CE MET A 12 16.459 -8.524 -9.674 1.00 1.31 C ATOM 0 H MET A 12 11.345 -11.377 -8.182 1.00 35.15 H new ATOM 0 HA MET A 12 13.548 -12.622 -9.513 1.00 41.02 H new ATOM 0 HB2 MET A 12 13.073 -10.365 -7.894 1.00 64.31 H new ATOM 0 HB3 MET A 12 14.126 -11.380 -6.930 1.00 64.31 H new ATOM 0 HG2 MET A 12 15.887 -10.691 -8.123 1.00 73.13 H new ATOM 0 HG3 MET A 12 15.193 -11.403 -9.566 1.00 73.13 H new ATOM 0 HE1 MET A 12 16.477 -7.520 -10.098 1.00 1.31 H new ATOM 0 HE2 MET A 12 16.966 -8.519 -8.709 1.00 1.31 H new ATOM 0 HE3 MET A 12 16.969 -9.212 -10.348 1.00 1.31 H new ATOM 224 N MET A 13 12.597 -13.767 -6.584 1.00 60.11 N ATOM 225 CA MET A 13 12.752 -14.876 -5.649 1.00 43.33 C ATOM 226 C MET A 13 12.520 -16.212 -6.347 1.00 54.13 C ATOM 227 O MET A 13 13.093 -17.231 -5.963 1.00 73.54 O ATOM 228 CB MET A 13 11.780 -14.723 -4.478 1.00 4.12 C ATOM 229 CG MET A 13 11.940 -15.795 -3.412 1.00 4.43 C ATOM 230 SD MET A 13 10.855 -17.209 -3.680 1.00 55.11 S ATOM 231 CE MET A 13 9.853 -17.153 -2.196 1.00 62.41 C ATOM 0 H MET A 13 11.828 -13.134 -6.364 1.00 60.11 H new ATOM 0 HA MET A 13 13.773 -14.858 -5.269 1.00 43.33 H new ATOM 0 HB2 MET A 13 11.925 -13.744 -4.022 1.00 4.12 H new ATOM 0 HB3 MET A 13 10.759 -14.750 -4.858 1.00 4.12 H new ATOM 0 HG2 MET A 13 12.976 -16.135 -3.397 1.00 4.43 H new ATOM 0 HG3 MET A 13 11.732 -15.363 -2.433 1.00 4.43 H new ATOM 0 HE1 MET A 13 9.130 -17.969 -2.214 1.00 62.41 H new ATOM 0 HE2 MET A 13 10.494 -17.255 -1.320 1.00 62.41 H new ATOM 0 HE3 MET A 13 9.324 -16.201 -2.150 1.00 62.41 H new