USER MOD reduce.3.24.130724 H: found=0, std=0, add=125, rem=0, adj=3 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+ 173:sc= -0.443 (180deg=-0.58) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 149:sc= -2 (180deg=-3.91!) USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,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 1.199 -0.009 -0.317 1.00 54.40 N ATOM 2 CA LYS A 1 2.080 0.084 -1.475 1.00 11.21 C ATOM 3 C LYS A 1 3.016 -1.118 -1.544 1.00 73.31 C ATOM 4 O LYS A 1 3.742 -1.297 -2.523 1.00 33.40 O ATOM 5 CB LYS A 1 2.897 1.377 -1.418 1.00 12.05 C ATOM 6 CG LYS A 1 3.453 1.685 -0.038 1.00 33.51 C ATOM 7 CD LYS A 1 4.789 2.403 -0.123 1.00 12.35 C ATOM 8 CE LYS A 1 4.670 3.854 0.318 1.00 51.44 C ATOM 9 NZ LYS A 1 4.868 4.007 1.786 1.00 73.33 N ATOM 0 H1 LYS A 1 0.655 0.872 -0.223 1.00 54.40 H new ATOM 0 H2 LYS A 1 0.545 -0.808 -0.442 1.00 54.40 H new ATOM 0 H3 LYS A 1 1.768 -0.158 0.541 1.00 54.40 H new ATOM 0 HA LYS A 1 1.460 0.092 -2.372 1.00 11.21 H new ATOM 0 HB2 LYS A 1 3.723 1.307 -2.126 1.00 12.05 H new ATOM 0 HB3 LYS A 1 2.270 2.208 -1.742 1.00 12.05 H new ATOM 0 HG2 LYS A 1 2.742 2.301 0.512 1.00 33.51 H new ATOM 0 HG3 LYS A 1 3.572 0.758 0.523 1.00 33.51 H new ATOM 0 HD2 LYS A 1 5.520 1.890 0.503 1.00 12.35 H new ATOM 0 HD3 LYS A 1 5.161 2.362 -1.147 1.00 12.35 H new ATOM 0 HE2 LYS A 1 5.408 4.456 -0.212 1.00 51.44 H new ATOM 0 HE3 LYS A 1 3.688 4.238 0.042 1.00 51.44 H new ATOM 0 HZ1 LYS A 1 4.779 5.010 2.046 1.00 73.33 H new ATOM 0 HZ2 LYS A 1 4.148 3.453 2.293 1.00 73.33 H new ATOM 0 HZ3 LYS A 1 5.815 3.665 2.046 1.00 73.33 H new ATOM 23 N LEU A 2 2.993 -1.940 -0.501 1.00 22.41 N ATOM 24 CA LEU A 2 3.839 -3.128 -0.444 1.00 11.30 C ATOM 25 C LEU A 2 3.562 -4.051 -1.626 1.00 51.33 C ATOM 26 O LEU A 2 4.387 -4.894 -1.975 1.00 40.25 O ATOM 27 CB LEU A 2 3.610 -3.879 0.869 1.00 54.13 C ATOM 28 CG LEU A 2 4.858 -4.450 1.542 1.00 71.42 C ATOM 29 CD1 LEU A 2 5.701 -5.221 0.537 1.00 12.33 C ATOM 30 CD2 LEU A 2 5.674 -3.338 2.184 1.00 21.20 C ATOM 0 H LEU A 2 2.398 -1.806 0.317 1.00 22.41 H new ATOM 0 HA LEU A 2 4.879 -2.806 -0.494 1.00 11.30 H new ATOM 0 HB2 LEU A 2 3.121 -3.203 1.570 1.00 54.13 H new ATOM 0 HB3 LEU A 2 2.917 -4.698 0.679 1.00 54.13 H new ATOM 0 HG LEU A 2 4.542 -5.139 2.325 1.00 71.42 H new ATOM 0 HD11 LEU A 2 6.585 -5.620 1.034 1.00 12.33 H new ATOM 0 HD12 LEU A 2 5.115 -6.042 0.124 1.00 12.33 H new ATOM 0 HD13 LEU A 2 6.008 -4.554 -0.268 1.00 12.33 H new ATOM 0 HD21 LEU A 2 6.559 -3.763 2.658 1.00 21.20 H new ATOM 0 HD22 LEU A 2 5.980 -2.624 1.420 1.00 21.20 H new ATOM 0 HD23 LEU A 2 5.069 -2.830 2.935 1.00 21.20 H new ATOM 42 N GLY A 3 2.395 -3.883 -2.241 1.00 34.33 N ATOM 43 CA GLY A 3 2.030 -4.707 -3.379 1.00 4.22 C ATOM 44 C GLY A 3 3.004 -4.565 -4.532 1.00 55.33 C ATOM 45 O GLY A 3 3.026 -5.395 -5.441 1.00 72.01 O ATOM 0 H GLY A 3 1.696 -3.191 -1.971 1.00 34.33 H new ATOM 0 HA2 GLY A 3 1.988 -5.751 -3.069 1.00 4.22 H new ATOM 0 HA3 GLY A 3 1.030 -4.434 -3.716 1.00 4.22 H new ATOM 49 N PHE A 4 3.810 -3.509 -4.498 1.00 15.33 N ATOM 50 CA PHE A 4 4.788 -3.259 -5.550 1.00 12.11 C ATOM 51 C PHE A 4 6.043 -4.099 -5.336 1.00 23.21 C ATOM 52 O PHE A 4 6.661 -4.567 -6.292 1.00 61.54 O ATOM 53 CB PHE A 4 5.155 -1.774 -5.592 1.00 22.11 C ATOM 54 CG PHE A 4 6.625 -1.525 -5.778 1.00 73.34 C ATOM 55 CD1 PHE A 4 7.242 -1.813 -6.985 1.00 51.21 C ATOM 56 CD2 PHE A 4 7.389 -1.004 -4.747 1.00 31.34 C ATOM 57 CE1 PHE A 4 8.594 -1.585 -7.160 1.00 52.41 C ATOM 58 CE2 PHE A 4 8.741 -0.774 -4.916 1.00 10.30 C ATOM 59 CZ PHE A 4 9.344 -1.065 -6.124 1.00 25.33 C ATOM 0 H PHE A 4 3.805 -2.812 -3.753 1.00 15.33 H new ATOM 0 HA PHE A 4 4.341 -3.542 -6.503 1.00 12.11 H new ATOM 0 HB2 PHE A 4 4.608 -1.296 -6.404 1.00 22.11 H new ATOM 0 HB3 PHE A 4 4.829 -1.301 -4.666 1.00 22.11 H new ATOM 0 HD1 PHE A 4 6.660 -2.220 -7.798 1.00 51.21 H new ATOM 0 HD2 PHE A 4 6.923 -0.775 -3.800 1.00 31.34 H new ATOM 0 HE1 PHE A 4 9.063 -1.813 -8.106 1.00 52.41 H new ATOM 0 HE2 PHE A 4 9.326 -0.367 -4.104 1.00 10.30 H new ATOM 0 HZ PHE A 4 10.401 -0.886 -6.258 1.00 25.33 H new ATOM 69 N PHE A 5 6.415 -4.286 -4.074 1.00 3.52 N ATOM 70 CA PHE A 5 7.598 -5.068 -3.733 1.00 12.33 C ATOM 71 C PHE A 5 7.418 -6.529 -4.135 1.00 10.33 C ATOM 72 O PHE A 5 8.227 -7.085 -4.878 1.00 10.41 O ATOM 73 CB PHE A 5 7.884 -4.971 -2.233 1.00 20.22 C ATOM 74 CG PHE A 5 8.157 -3.571 -1.763 1.00 55.34 C ATOM 75 CD1 PHE A 5 7.124 -2.656 -1.634 1.00 52.04 C ATOM 76 CD2 PHE A 5 9.445 -3.169 -1.451 1.00 22.03 C ATOM 77 CE1 PHE A 5 7.372 -1.366 -1.203 1.00 61.55 C ATOM 78 CE2 PHE A 5 9.699 -1.881 -1.019 1.00 5.11 C ATOM 79 CZ PHE A 5 8.661 -0.979 -0.894 1.00 42.21 C ATOM 0 H PHE A 5 5.914 -3.907 -3.270 1.00 3.52 H new ATOM 0 HA PHE A 5 8.445 -4.660 -4.284 1.00 12.33 H new ATOM 0 HB2 PHE A 5 7.032 -5.371 -1.683 1.00 20.22 H new ATOM 0 HB3 PHE A 5 8.742 -5.600 -1.994 1.00 20.22 H new ATOM 0 HD1 PHE A 5 6.114 -2.954 -1.873 1.00 52.04 H new ATOM 0 HD2 PHE A 5 10.261 -3.870 -1.546 1.00 22.03 H new ATOM 0 HE1 PHE A 5 6.559 -0.662 -1.108 1.00 61.55 H new ATOM 0 HE2 PHE A 5 10.708 -1.580 -0.779 1.00 5.11 H new ATOM 0 HZ PHE A 5 8.857 0.028 -0.555 1.00 42.21 H new ATOM 89 N LYS A 6 6.352 -7.146 -3.637 1.00 54.13 N ATOM 90 CA LYS A 6 6.063 -8.542 -3.943 1.00 52.14 C ATOM 91 C LYS A 6 5.982 -8.763 -5.450 1.00 53.15 C ATOM 92 O LYS A 6 6.004 -9.900 -5.923 1.00 13.34 O ATOM 93 CB LYS A 6 4.750 -8.969 -3.283 1.00 70.22 C ATOM 94 CG LYS A 6 4.639 -8.556 -1.826 1.00 2.51 C ATOM 95 CD LYS A 6 5.962 -8.720 -1.097 1.00 64.24 C ATOM 96 CE LYS A 6 5.755 -9.175 0.339 1.00 31.31 C ATOM 97 NZ LYS A 6 4.997 -8.171 1.135 1.00 2.53 N ATOM 0 H LYS A 6 5.673 -6.701 -3.019 1.00 54.13 H new ATOM 0 HA LYS A 6 6.876 -9.151 -3.547 1.00 52.14 H new ATOM 0 HB2 LYS A 6 3.917 -8.538 -3.838 1.00 70.22 H new ATOM 0 HB3 LYS A 6 4.653 -10.052 -3.353 1.00 70.22 H new ATOM 0 HG2 LYS A 6 4.316 -7.517 -1.765 1.00 2.51 H new ATOM 0 HG3 LYS A 6 3.874 -9.157 -1.334 1.00 2.51 H new ATOM 0 HD2 LYS A 6 6.581 -9.446 -1.624 1.00 64.24 H new ATOM 0 HD3 LYS A 6 6.503 -7.774 -1.105 1.00 64.24 H new ATOM 0 HE2 LYS A 6 5.218 -10.124 0.346 1.00 31.31 H new ATOM 0 HE3 LYS A 6 6.723 -9.353 0.807 1.00 31.31 H new ATOM 0 HZ1 LYS A 6 4.435 -8.657 1.863 1.00 2.53 H new ATOM 0 HZ2 LYS A 6 5.663 -7.516 1.592 1.00 2.53 H new ATOM 0 HZ3 LYS A 6 4.363 -7.637 0.507 1.00 2.53 H new ATOM 111 N ARG A 7 5.889 -7.669 -6.200 1.00 63.52 N ATOM 112 CA ARG A 7 5.805 -7.745 -7.654 1.00 4.42 C ATOM 113 C ARG A 7 7.177 -8.017 -8.264 1.00 42.52 C ATOM 114 O ARG A 7 7.333 -8.919 -9.086 1.00 31.53 O ATOM 115 CB ARG A 7 5.232 -6.445 -8.221 1.00 12.34 C ATOM 116 CG ARG A 7 4.843 -6.539 -9.687 1.00 31.00 C ATOM 117 CD ARG A 7 3.877 -7.688 -9.934 1.00 44.55 C ATOM 118 NE ARG A 7 2.721 -7.270 -10.723 1.00 31.24 N ATOM 119 CZ ARG A 7 1.724 -8.084 -11.052 1.00 13.31 C ATOM 120 NH1 ARG A 7 1.742 -9.351 -10.663 1.00 15.03 N ATOM 121 NH2 ARG A 7 0.706 -7.630 -11.772 1.00 15.45 N ATOM 0 H ARG A 7 5.870 -6.721 -5.825 1.00 63.52 H new ATOM 0 HA ARG A 7 5.141 -8.570 -7.912 1.00 4.42 H new ATOM 0 HB2 ARG A 7 4.356 -6.160 -7.639 1.00 12.34 H new ATOM 0 HB3 ARG A 7 5.968 -5.650 -8.099 1.00 12.34 H new ATOM 0 HG2 ARG A 7 4.385 -5.602 -10.004 1.00 31.00 H new ATOM 0 HG3 ARG A 7 5.738 -6.677 -10.294 1.00 31.00 H new ATOM 0 HD2 ARG A 7 4.397 -8.494 -10.452 1.00 44.55 H new ATOM 0 HD3 ARG A 7 3.538 -8.089 -8.979 1.00 44.55 H new ATOM 0 HE ARG A 7 2.677 -6.301 -11.038 1.00 31.24 H new ATOM 0 HH11 ARG A 7 2.523 -9.703 -10.109 1.00 15.03 H new ATOM 0 HH12 ARG A 7 0.975 -9.973 -10.917 1.00 15.03 H new ATOM 0 HH21 ARG A 7 0.689 -6.656 -12.073 1.00 15.45 H new ATOM 0 HH22 ARG A 7 -0.059 -8.255 -12.024 1.00 15.45 H new ATOM 135 N GLN A 8 8.167 -7.229 -7.857 1.00 2.23 N ATOM 136 CA GLN A 8 9.525 -7.384 -8.365 1.00 20.42 C ATOM 137 C GLN A 8 10.343 -8.302 -7.461 1.00 54.34 C ATOM 138 O GLN A 8 11.363 -8.851 -7.878 1.00 34.33 O ATOM 139 CB GLN A 8 10.209 -6.021 -8.480 1.00 14.23 C ATOM 140 CG GLN A 8 11.245 -5.951 -9.590 1.00 21.45 C ATOM 141 CD GLN A 8 10.948 -4.859 -10.598 1.00 71.52 C ATOM 142 OE1 GLN A 8 10.694 -5.134 -11.771 1.00 64.44 O ATOM 143 NE2 GLN A 8 10.977 -3.611 -10.146 1.00 23.31 N ATOM 0 H GLN A 8 8.054 -6.477 -7.177 1.00 2.23 H new ATOM 0 HA GLN A 8 9.466 -7.837 -9.355 1.00 20.42 H new ATOM 0 HB2 GLN A 8 9.451 -5.257 -8.653 1.00 14.23 H new ATOM 0 HB3 GLN A 8 10.689 -5.784 -7.531 1.00 14.23 H new ATOM 0 HG2 GLN A 8 12.229 -5.779 -9.153 1.00 21.45 H new ATOM 0 HG3 GLN A 8 11.288 -6.912 -10.103 1.00 21.45 H new ATOM 0 HE21 GLN A 8 11.192 -3.428 -9.166 1.00 23.31 H new ATOM 0 HE22 GLN A 8 10.784 -2.835 -10.779 1.00 23.31 H new ATOM 152 N TYR A 9 9.889 -8.462 -6.223 1.00 75.24 N ATOM 153 CA TYR A 9 10.580 -9.311 -5.260 1.00 15.21 C ATOM 154 C TYR A 9 10.249 -10.782 -5.494 1.00 10.30 C ATOM 155 O TYR A 9 11.132 -11.639 -5.479 1.00 23.30 O ATOM 156 CB TYR A 9 10.200 -8.912 -3.833 1.00 33.01 C ATOM 157 CG TYR A 9 10.995 -7.742 -3.299 1.00 62.30 C ATOM 158 CD1 TYR A 9 10.750 -6.449 -3.745 1.00 65.21 C ATOM 159 CD2 TYR A 9 11.992 -7.930 -2.350 1.00 11.15 C ATOM 160 CE1 TYR A 9 11.475 -5.377 -3.261 1.00 21.42 C ATOM 161 CE2 TYR A 9 12.720 -6.864 -1.859 1.00 5.15 C ATOM 162 CZ TYR A 9 12.459 -5.590 -2.317 1.00 54.34 C ATOM 163 OH TYR A 9 13.183 -4.525 -1.832 1.00 22.42 O ATOM 0 H TYR A 9 9.046 -8.015 -5.863 1.00 75.24 H new ATOM 0 HA TYR A 9 11.653 -9.173 -5.396 1.00 15.21 H new ATOM 0 HB2 TYR A 9 9.139 -8.663 -3.805 1.00 33.01 H new ATOM 0 HB3 TYR A 9 10.344 -9.769 -3.175 1.00 33.01 H new ATOM 0 HD1 TYR A 9 9.980 -6.279 -4.483 1.00 65.21 H new ATOM 0 HD2 TYR A 9 12.201 -8.927 -1.990 1.00 11.15 H new ATOM 0 HE1 TYR A 9 11.273 -4.378 -3.619 1.00 21.42 H new ATOM 0 HE2 TYR A 9 13.490 -7.028 -1.120 1.00 5.15 H new ATOM 0 HH TYR A 9 13.835 -4.845 -1.174 1.00 22.42 H new ATOM 173 N LYS A 10 8.969 -11.066 -5.711 1.00 24.40 N ATOM 174 CA LYS A 10 8.519 -12.432 -5.951 1.00 30.34 C ATOM 175 C LYS A 10 9.116 -12.984 -7.241 1.00 40.45 C ATOM 176 O LYS A 10 9.413 -14.174 -7.340 1.00 62.21 O ATOM 177 CB LYS A 10 6.991 -12.482 -6.021 1.00 20.42 C ATOM 178 CG LYS A 10 6.437 -13.881 -6.232 1.00 4.03 C ATOM 179 CD LYS A 10 6.320 -14.217 -7.709 1.00 30.42 C ATOM 180 CE LYS A 10 4.894 -14.592 -8.083 1.00 63.25 C ATOM 181 NZ LYS A 10 4.773 -14.937 -9.527 1.00 74.10 N ATOM 0 H LYS A 10 8.225 -10.368 -5.726 1.00 24.40 H new ATOM 0 HA LYS A 10 8.860 -13.051 -5.121 1.00 30.34 H new ATOM 0 HB2 LYS A 10 6.580 -12.073 -5.098 1.00 20.42 H new ATOM 0 HB3 LYS A 10 6.652 -11.840 -6.834 1.00 20.42 H new ATOM 0 HG2 LYS A 10 7.086 -14.608 -5.743 1.00 4.03 H new ATOM 0 HG3 LYS A 10 5.457 -13.960 -5.761 1.00 4.03 H new ATOM 0 HD2 LYS A 10 6.641 -13.362 -8.304 1.00 30.42 H new ATOM 0 HD3 LYS A 10 6.990 -15.043 -7.950 1.00 30.42 H new ATOM 0 HE2 LYS A 10 4.571 -15.439 -7.479 1.00 63.25 H new ATOM 0 HE3 LYS A 10 4.227 -13.762 -7.851 1.00 63.25 H new ATOM 0 HZ1 LYS A 10 3.787 -15.187 -9.743 1.00 74.10 H new ATOM 0 HZ2 LYS A 10 5.057 -14.120 -10.104 1.00 74.10 H new ATOM 0 HZ3 LYS A 10 5.390 -15.745 -9.744 1.00 74.10 H new ATOM 195 N ASP A 11 9.290 -12.110 -8.227 1.00 61.44 N ATOM 196 CA ASP A 11 9.854 -12.510 -9.511 1.00 45.44 C ATOM 197 C ASP A 11 11.330 -12.869 -9.368 1.00 41.04 C ATOM 198 O ASP A 11 11.802 -13.842 -9.956 1.00 34.13 O ATOM 199 CB ASP A 11 9.687 -11.387 -10.537 1.00 61.52 C ATOM 200 CG ASP A 11 8.278 -11.314 -11.091 1.00 34.44 C ATOM 201 OD1 ASP A 11 7.327 -11.252 -10.284 1.00 75.20 O ATOM 202 OD2 ASP A 11 8.126 -11.320 -12.330 1.00 75.33 O ATOM 0 H ASP A 11 9.049 -11.121 -8.162 1.00 61.44 H new ATOM 0 HA ASP A 11 9.316 -13.392 -9.858 1.00 45.44 H new ATOM 0 HB2 ASP A 11 9.942 -10.434 -10.073 1.00 61.52 H new ATOM 0 HB3 ASP A 11 10.389 -11.540 -11.357 1.00 61.52 H new ATOM 207 N MET A 12 12.054 -12.076 -8.585 1.00 33.02 N ATOM 208 CA MET A 12 13.476 -12.311 -8.365 1.00 20.11 C ATOM 209 C MET A 12 13.694 -13.533 -7.479 1.00 23.34 C ATOM 210 O MET A 12 14.628 -14.306 -7.691 1.00 71.51 O ATOM 211 CB MET A 12 14.125 -11.082 -7.727 1.00 4.51 C ATOM 212 CG MET A 12 15.372 -10.605 -8.456 1.00 35.44 C ATOM 213 SD MET A 12 15.211 -8.921 -9.079 1.00 32.21 S ATOM 214 CE MET A 12 15.308 -9.203 -10.845 1.00 64.10 C ATOM 0 H MET A 12 11.679 -11.265 -8.092 1.00 33.02 H new ATOM 0 HA MET A 12 13.942 -12.498 -9.333 1.00 20.11 H new ATOM 0 HB2 MET A 12 13.398 -10.271 -7.699 1.00 4.51 H new ATOM 0 HB3 MET A 12 14.384 -11.313 -6.694 1.00 4.51 H new ATOM 0 HG2 MET A 12 16.226 -10.658 -7.780 1.00 35.44 H new ATOM 0 HG3 MET A 12 15.581 -11.278 -9.288 1.00 35.44 H new ATOM 0 HE1 MET A 12 15.224 -8.252 -11.371 1.00 64.10 H new ATOM 0 HE2 MET A 12 16.264 -9.668 -11.087 1.00 64.10 H new ATOM 0 HE3 MET A 12 14.496 -9.861 -11.153 1.00 64.10 H new ATOM 224 N MET A 13 12.828 -13.701 -6.485 1.00 54.22 N ATOM 225 CA MET A 13 12.926 -14.830 -5.568 1.00 23.04 C ATOM 226 C MET A 13 12.724 -16.149 -6.306 1.00 32.53 C ATOM 227 O MET A 13 13.281 -17.178 -5.922 1.00 52.00 O ATOM 228 CB MET A 13 11.894 -14.696 -4.447 1.00 11.44 C ATOM 229 CG MET A 13 11.970 -15.808 -3.414 1.00 32.31 C ATOM 230 SD MET A 13 10.478 -15.925 -2.408 1.00 22.13 S ATOM 231 CE MET A 13 9.738 -17.415 -3.072 1.00 14.44 C ATOM 0 H MET A 13 12.050 -13.069 -6.294 1.00 54.22 H new ATOM 0 HA MET A 13 13.926 -14.827 -5.133 1.00 23.04 H new ATOM 0 HB2 MET A 13 12.035 -13.737 -3.948 1.00 11.44 H new ATOM 0 HB3 MET A 13 10.895 -14.685 -4.883 1.00 11.44 H new ATOM 0 HG2 MET A 13 12.137 -16.758 -3.921 1.00 32.31 H new ATOM 0 HG3 MET A 13 12.829 -15.637 -2.765 1.00 32.31 H new ATOM 0 HE1 MET A 13 8.804 -17.621 -2.550 1.00 14.44 H new ATOM 0 HE2 MET A 13 9.537 -17.279 -4.135 1.00 14.44 H new ATOM 0 HE3 MET A 13 10.422 -18.253 -2.936 1.00 14.44 H new