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+ 169:sc= -0.472 (180deg=-0.747) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 155:sc= -0.106 (180deg=-0.807) 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 1.228 -0.161 0.140 1.00 31.01 N ATOM 2 CA LYS A 1 1.955 -0.175 -1.124 1.00 22.44 C ATOM 3 C LYS A 1 2.881 -1.385 -1.205 1.00 35.30 C ATOM 4 O LYS A 1 3.584 -1.576 -2.198 1.00 74.32 O ATOM 5 CB LYS A 1 2.767 1.112 -1.283 1.00 53.23 C ATOM 6 CG LYS A 1 3.503 1.528 -0.021 1.00 72.23 C ATOM 7 CD LYS A 1 4.876 2.095 -0.338 1.00 42.42 C ATOM 8 CE LYS A 1 4.802 3.576 -0.681 1.00 21.53 C ATOM 9 NZ LYS A 1 6.051 4.057 -1.332 1.00 44.32 N ATOM 0 H1 LYS A 1 0.750 0.756 0.256 1.00 31.01 H new ATOM 0 H2 LYS A 1 0.520 -0.923 0.142 1.00 31.01 H new ATOM 0 H3 LYS A 1 1.894 -0.306 0.925 1.00 31.01 H new ATOM 0 HA LYS A 1 1.227 -0.241 -1.933 1.00 22.44 H new ATOM 0 HB2 LYS A 1 3.490 0.978 -2.088 1.00 53.23 H new ATOM 0 HB3 LYS A 1 2.099 1.918 -1.586 1.00 53.23 H new ATOM 0 HG2 LYS A 1 2.915 2.273 0.515 1.00 72.23 H new ATOM 0 HG3 LYS A 1 3.607 0.668 0.641 1.00 72.23 H new ATOM 0 HD2 LYS A 1 5.537 1.951 0.517 1.00 42.42 H new ATOM 0 HD3 LYS A 1 5.313 1.548 -1.174 1.00 42.42 H new ATOM 0 HE2 LYS A 1 3.955 3.753 -1.344 1.00 21.53 H new ATOM 0 HE3 LYS A 1 4.621 4.151 0.227 1.00 21.53 H new ATOM 0 HZ1 LYS A 1 5.961 5.070 -1.550 1.00 44.32 H new ATOM 0 HZ2 LYS A 1 6.856 3.911 -0.690 1.00 44.32 H new ATOM 0 HZ3 LYS A 1 6.210 3.526 -2.212 1.00 44.32 H new ATOM 23 N LEU A 2 2.875 -2.200 -0.156 1.00 73.30 N ATOM 24 CA LEU A 2 3.713 -3.394 -0.110 1.00 13.45 C ATOM 25 C LEU A 2 3.401 -4.324 -1.278 1.00 3.52 C ATOM 26 O LEU A 2 4.219 -5.163 -1.652 1.00 4.15 O ATOM 27 CB LEU A 2 3.509 -4.133 1.214 1.00 13.20 C ATOM 28 CG LEU A 2 4.739 -4.840 1.784 1.00 13.03 C ATOM 29 CD1 LEU A 2 5.123 -6.027 0.915 1.00 42.24 C ATOM 30 CD2 LEU A 2 5.903 -3.868 1.909 1.00 70.04 C ATOM 0 H LEU A 2 2.300 -2.056 0.674 1.00 73.30 H new ATOM 0 HA LEU A 2 4.754 -3.081 -0.188 1.00 13.45 H new ATOM 0 HB2 LEU A 2 3.150 -3.418 1.954 1.00 13.20 H new ATOM 0 HB3 LEU A 2 2.721 -4.873 1.076 1.00 13.20 H new ATOM 0 HG LEU A 2 4.493 -5.210 2.779 1.00 13.03 H new ATOM 0 HD11 LEU A 2 6.000 -6.518 1.336 1.00 42.24 H new ATOM 0 HD12 LEU A 2 4.294 -6.734 0.878 1.00 42.24 H new ATOM 0 HD13 LEU A 2 5.350 -5.681 -0.094 1.00 42.24 H new ATOM 0 HD21 LEU A 2 6.770 -4.389 2.316 1.00 70.04 H new ATOM 0 HD22 LEU A 2 6.150 -3.467 0.926 1.00 70.04 H new ATOM 0 HD23 LEU A 2 5.625 -3.051 2.575 1.00 70.04 H new ATOM 42 N GLY A 3 2.212 -4.166 -1.852 1.00 65.23 N ATOM 43 CA GLY A 3 1.815 -4.997 -2.974 1.00 32.13 C ATOM 44 C GLY A 3 2.734 -4.838 -4.168 1.00 44.22 C ATOM 45 O GLY A 3 2.727 -5.664 -5.081 1.00 25.22 O ATOM 0 H GLY A 3 1.517 -3.478 -1.561 1.00 65.23 H new ATOM 0 HA2 GLY A 3 1.806 -6.042 -2.663 1.00 32.13 H new ATOM 0 HA3 GLY A 3 0.796 -4.743 -3.267 1.00 32.13 H new ATOM 49 N PHE A 4 3.527 -3.771 -4.164 1.00 64.53 N ATOM 50 CA PHE A 4 4.455 -3.505 -5.257 1.00 42.23 C ATOM 51 C PHE A 4 5.735 -4.319 -5.095 1.00 23.10 C ATOM 52 O PHE A 4 6.333 -4.759 -6.077 1.00 64.12 O ATOM 53 CB PHE A 4 4.790 -2.013 -5.317 1.00 65.14 C ATOM 54 CG PHE A 4 6.250 -1.735 -5.541 1.00 35.14 C ATOM 55 CD1 PHE A 4 6.840 -2.004 -6.765 1.00 2.13 C ATOM 56 CD2 PHE A 4 7.031 -1.206 -4.526 1.00 15.40 C ATOM 57 CE1 PHE A 4 8.183 -1.749 -6.974 1.00 15.13 C ATOM 58 CE2 PHE A 4 8.373 -0.948 -4.729 1.00 61.21 C ATOM 59 CZ PHE A 4 8.950 -1.221 -5.954 1.00 62.30 C ATOM 0 H PHE A 4 3.545 -3.077 -3.417 1.00 64.53 H new ATOM 0 HA PHE A 4 3.974 -3.801 -6.189 1.00 42.23 H new ATOM 0 HB2 PHE A 4 4.213 -1.551 -6.118 1.00 65.14 H new ATOM 0 HB3 PHE A 4 4.477 -1.541 -4.386 1.00 65.14 H new ATOM 0 HD1 PHE A 4 6.244 -2.418 -7.565 1.00 2.13 H new ATOM 0 HD2 PHE A 4 6.586 -0.993 -3.565 1.00 15.40 H new ATOM 0 HE1 PHE A 4 8.631 -1.962 -7.933 1.00 15.13 H new ATOM 0 HE2 PHE A 4 8.970 -0.533 -3.931 1.00 61.21 H new ATOM 0 HZ PHE A 4 9.999 -1.022 -6.114 1.00 62.30 H new ATOM 69 N PHE A 5 6.150 -4.515 -3.848 1.00 25.40 N ATOM 70 CA PHE A 5 7.360 -5.275 -3.556 1.00 23.24 C ATOM 71 C PHE A 5 7.192 -6.739 -3.952 1.00 22.23 C ATOM 72 O PHE A 5 7.993 -7.285 -4.711 1.00 20.22 O ATOM 73 CB PHE A 5 7.705 -5.174 -2.068 1.00 53.12 C ATOM 74 CG PHE A 5 7.972 -3.769 -1.609 1.00 53.11 C ATOM 75 CD1 PHE A 5 6.931 -2.868 -1.451 1.00 33.34 C ATOM 76 CD2 PHE A 5 9.263 -3.349 -1.335 1.00 64.13 C ATOM 77 CE1 PHE A 5 7.174 -1.575 -1.029 1.00 51.31 C ATOM 78 CE2 PHE A 5 9.513 -2.057 -0.913 1.00 14.20 C ATOM 79 CZ PHE A 5 8.466 -1.169 -0.759 1.00 1.23 C ATOM 0 H PHE A 5 5.667 -4.158 -3.024 1.00 25.40 H new ATOM 0 HA PHE A 5 8.176 -4.850 -4.141 1.00 23.24 H new ATOM 0 HB2 PHE A 5 6.884 -5.589 -1.484 1.00 53.12 H new ATOM 0 HB3 PHE A 5 8.583 -5.787 -1.864 1.00 53.12 H new ATOM 0 HD1 PHE A 5 5.918 -3.180 -1.660 1.00 33.34 H new ATOM 0 HD2 PHE A 5 10.085 -4.040 -1.453 1.00 64.13 H new ATOM 0 HE1 PHE A 5 6.354 -0.882 -0.910 1.00 51.31 H new ATOM 0 HE2 PHE A 5 10.525 -1.742 -0.704 1.00 14.20 H new ATOM 0 HZ PHE A 5 8.658 -0.159 -0.428 1.00 1.23 H new ATOM 89 N LYS A 6 6.145 -7.370 -3.431 1.00 51.04 N ATOM 90 CA LYS A 6 5.869 -8.770 -3.730 1.00 31.35 C ATOM 91 C LYS A 6 5.742 -8.992 -5.233 1.00 40.44 C ATOM 92 O LYS A 6 5.752 -10.128 -5.706 1.00 22.41 O ATOM 93 CB LYS A 6 4.586 -9.219 -3.027 1.00 75.31 C ATOM 94 CG LYS A 6 4.513 -8.803 -1.568 1.00 52.44 C ATOM 95 CD LYS A 6 5.867 -8.914 -0.888 1.00 41.14 C ATOM 96 CE LYS A 6 5.724 -9.249 0.588 1.00 15.13 C ATOM 97 NZ LYS A 6 6.967 -8.945 1.349 1.00 30.24 N ATOM 0 H LYS A 6 5.473 -6.934 -2.799 1.00 51.04 H new ATOM 0 HA LYS A 6 6.705 -9.365 -3.363 1.00 31.35 H new ATOM 0 HB2 LYS A 6 3.728 -8.806 -3.557 1.00 75.31 H new ATOM 0 HB3 LYS A 6 4.508 -10.304 -3.091 1.00 75.31 H new ATOM 0 HG2 LYS A 6 4.153 -7.776 -1.499 1.00 52.44 H new ATOM 0 HG3 LYS A 6 3.790 -9.430 -1.046 1.00 52.44 H new ATOM 0 HD2 LYS A 6 6.461 -9.684 -1.381 1.00 41.14 H new ATOM 0 HD3 LYS A 6 6.409 -7.974 -0.998 1.00 41.14 H new ATOM 0 HE2 LYS A 6 4.893 -8.684 1.010 1.00 15.13 H new ATOM 0 HE3 LYS A 6 5.480 -10.306 0.699 1.00 15.13 H new ATOM 0 HZ1 LYS A 6 6.730 -8.775 2.347 1.00 30.24 H new ATOM 0 HZ2 LYS A 6 7.621 -9.750 1.281 1.00 30.24 H new ATOM 0 HZ3 LYS A 6 7.419 -8.097 0.951 1.00 30.24 H new ATOM 111 N ARG A 7 5.624 -7.898 -5.980 1.00 30.51 N ATOM 112 CA ARG A 7 5.496 -7.974 -7.430 1.00 54.12 C ATOM 113 C ARG A 7 6.853 -8.214 -8.084 1.00 41.14 C ATOM 114 O ARG A 7 7.001 -9.106 -8.919 1.00 31.54 O ATOM 115 CB ARG A 7 4.875 -6.687 -7.976 1.00 52.22 C ATOM 116 CG ARG A 7 4.581 -6.737 -9.467 1.00 4.33 C ATOM 117 CD ARG A 7 5.801 -6.348 -10.288 1.00 12.32 C ATOM 118 NE ARG A 7 5.532 -5.209 -11.161 1.00 51.43 N ATOM 119 CZ ARG A 7 4.816 -5.291 -12.277 1.00 13.00 C ATOM 120 NH1 ARG A 7 4.299 -6.453 -12.653 1.00 1.22 N ATOM 121 NH2 ARG A 7 4.615 -4.210 -13.019 1.00 54.51 N ATOM 0 H ARG A 7 5.614 -6.950 -5.605 1.00 30.51 H new ATOM 0 HA ARG A 7 4.844 -8.814 -7.669 1.00 54.12 H new ATOM 0 HB2 ARG A 7 3.949 -6.484 -7.438 1.00 52.22 H new ATOM 0 HB3 ARG A 7 5.549 -5.855 -7.775 1.00 52.22 H new ATOM 0 HG2 ARG A 7 4.261 -7.742 -9.742 1.00 4.33 H new ATOM 0 HG3 ARG A 7 3.755 -6.064 -9.699 1.00 4.33 H new ATOM 0 HD2 ARG A 7 6.626 -6.105 -9.618 1.00 12.32 H new ATOM 0 HD3 ARG A 7 6.119 -7.199 -10.890 1.00 12.32 H new ATOM 0 HE ARG A 7 5.915 -4.300 -10.900 1.00 51.43 H new ATOM 0 HH11 ARG A 7 4.451 -7.286 -12.085 1.00 1.22 H new ATOM 0 HH12 ARG A 7 3.750 -6.513 -13.510 1.00 1.22 H new ATOM 0 HH21 ARG A 7 5.010 -3.314 -12.733 1.00 54.51 H new ATOM 0 HH22 ARG A 7 4.065 -4.274 -13.876 1.00 54.51 H new ATOM 135 N GLN A 8 7.840 -7.411 -7.700 1.00 12.22 N ATOM 136 CA GLN A 8 9.184 -7.536 -8.250 1.00 43.32 C ATOM 137 C GLN A 8 10.047 -8.444 -7.380 1.00 13.32 C ATOM 138 O GLN A 8 11.058 -8.978 -7.835 1.00 24.14 O ATOM 139 CB GLN A 8 9.837 -6.158 -8.374 1.00 43.03 C ATOM 140 CG GLN A 8 10.792 -6.041 -9.552 1.00 15.11 C ATOM 141 CD GLN A 8 11.562 -4.736 -9.551 1.00 4.53 C ATOM 142 OE1 GLN A 8 11.030 -3.687 -9.915 1.00 43.40 O ATOM 143 NE2 GLN A 8 12.824 -4.793 -9.140 1.00 31.12 N ATOM 0 H GLN A 8 7.734 -6.667 -7.010 1.00 12.22 H new ATOM 0 HA GLN A 8 9.103 -7.983 -9.241 1.00 43.32 H new ATOM 0 HB2 GLN A 8 9.057 -5.403 -8.473 1.00 43.03 H new ATOM 0 HB3 GLN A 8 10.379 -5.938 -7.454 1.00 43.03 H new ATOM 0 HG2 GLN A 8 11.495 -6.873 -9.529 1.00 15.11 H new ATOM 0 HG3 GLN A 8 10.229 -6.125 -10.481 1.00 15.11 H new ATOM 0 HE21 GLN A 8 13.225 -5.684 -8.847 1.00 31.12 H new ATOM 0 HE22 GLN A 8 13.392 -3.946 -9.117 1.00 31.12 H new ATOM 152 N TYR A 9 9.640 -8.614 -6.127 1.00 2.43 N ATOM 153 CA TYR A 9 10.377 -9.455 -5.191 1.00 44.15 C ATOM 154 C TYR A 9 10.060 -10.930 -5.419 1.00 44.20 C ATOM 155 O TYR A 9 10.957 -11.774 -5.443 1.00 14.22 O ATOM 156 CB TYR A 9 10.043 -9.066 -3.750 1.00 72.34 C ATOM 157 CG TYR A 9 10.830 -7.879 -3.245 1.00 44.41 C ATOM 158 CD1 TYR A 9 10.539 -6.591 -3.679 1.00 64.32 C ATOM 159 CD2 TYR A 9 11.865 -8.044 -2.333 1.00 1.14 C ATOM 160 CE1 TYR A 9 11.257 -5.504 -3.221 1.00 11.43 C ATOM 161 CE2 TYR A 9 12.587 -6.962 -1.867 1.00 41.25 C ATOM 162 CZ TYR A 9 12.280 -5.694 -2.315 1.00 15.21 C ATOM 163 OH TYR A 9 12.996 -4.613 -1.855 1.00 13.33 O ATOM 0 H TYR A 9 8.804 -8.181 -5.736 1.00 2.43 H new ATOM 0 HA TYR A 9 11.442 -9.300 -5.363 1.00 44.15 H new ATOM 0 HB2 TYR A 9 8.979 -8.841 -3.681 1.00 72.34 H new ATOM 0 HB3 TYR A 9 10.232 -9.920 -3.099 1.00 72.34 H new ATOM 0 HD1 TYR A 9 9.738 -6.438 -4.387 1.00 64.32 H new ATOM 0 HD2 TYR A 9 12.110 -9.036 -1.982 1.00 1.14 H new ATOM 0 HE1 TYR A 9 11.019 -4.510 -3.570 1.00 11.43 H new ATOM 0 HE2 TYR A 9 13.387 -7.108 -1.156 1.00 41.25 H new ATOM 0 HH TYR A 9 13.679 -4.918 -1.223 1.00 13.33 H new ATOM 173 N LYS A 10 8.778 -11.233 -5.587 1.00 33.44 N ATOM 174 CA LYS A 10 8.339 -12.605 -5.815 1.00 21.15 C ATOM 175 C LYS A 10 8.904 -13.147 -7.124 1.00 11.51 C ATOM 176 O LYS A 10 9.210 -14.334 -7.235 1.00 53.11 O ATOM 177 CB LYS A 10 6.811 -12.676 -5.838 1.00 74.30 C ATOM 178 CG LYS A 10 6.270 -14.083 -6.030 1.00 40.44 C ATOM 179 CD LYS A 10 6.115 -14.424 -7.503 1.00 3.00 C ATOM 180 CE LYS A 10 4.685 -14.820 -7.836 1.00 0.00 C ATOM 181 NZ LYS A 10 4.498 -15.047 -9.296 1.00 31.02 N ATOM 0 H LYS A 10 8.024 -10.547 -5.570 1.00 33.44 H new ATOM 0 HA LYS A 10 8.713 -13.220 -4.997 1.00 21.15 H new ATOM 0 HB2 LYS A 10 6.423 -12.271 -4.904 1.00 74.30 H new ATOM 0 HB3 LYS A 10 6.438 -12.040 -6.641 1.00 74.30 H new ATOM 0 HG2 LYS A 10 6.942 -14.800 -5.558 1.00 40.44 H new ATOM 0 HG3 LYS A 10 5.305 -14.174 -5.531 1.00 40.44 H new ATOM 0 HD2 LYS A 10 6.406 -13.566 -8.109 1.00 3.00 H new ATOM 0 HD3 LYS A 10 6.789 -15.240 -7.761 1.00 3.00 H new ATOM 0 HE2 LYS A 10 4.423 -15.727 -7.291 1.00 0.00 H new ATOM 0 HE3 LYS A 10 4.004 -14.038 -7.500 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 3.510 -15.315 -9.482 1.00 31.02 H new ATOM 0 HZ2 LYS A 10 4.723 -14.174 -9.815 1.00 31.02 H new ATOM 0 HZ3 LYS A 10 5.129 -15.811 -9.612 1.00 31.02 H new ATOM 195 N ASP A 11 9.041 -12.269 -8.112 1.00 11.35 N ATOM 196 CA ASP A 11 9.572 -12.658 -9.413 1.00 32.43 C ATOM 197 C ASP A 11 11.060 -12.981 -9.318 1.00 73.20 C ATOM 198 O ASP A 11 11.537 -13.938 -9.928 1.00 2.52 O ATOM 199 CB ASP A 11 9.343 -11.544 -10.435 1.00 70.22 C ATOM 200 CG ASP A 11 8.863 -12.075 -11.772 1.00 11.42 C ATOM 201 OD1 ASP A 11 7.645 -12.316 -11.912 1.00 43.42 O ATOM 202 OD2 ASP A 11 9.704 -12.248 -12.678 1.00 4.13 O ATOM 0 H ASP A 11 8.791 -11.283 -8.036 1.00 11.35 H new ATOM 0 HA ASP A 11 9.044 -13.554 -9.740 1.00 32.43 H new ATOM 0 HB2 ASP A 11 8.609 -10.840 -10.042 1.00 70.22 H new ATOM 0 HB3 ASP A 11 10.271 -10.991 -10.579 1.00 70.22 H new ATOM 207 N MET A 12 11.787 -12.176 -8.550 1.00 70.24 N ATOM 208 CA MET A 12 13.221 -12.377 -8.376 1.00 51.32 C ATOM 209 C MET A 12 13.497 -13.577 -7.477 1.00 34.35 C ATOM 210 O MET A 12 14.456 -14.318 -7.691 1.00 53.11 O ATOM 211 CB MET A 12 13.865 -11.122 -7.783 1.00 53.13 C ATOM 212 CG MET A 12 15.025 -10.587 -8.607 1.00 21.31 C ATOM 213 SD MET A 12 14.702 -8.945 -9.278 1.00 61.32 S ATOM 214 CE MET A 12 14.860 -9.260 -11.034 1.00 62.33 C ATOM 0 H MET A 12 11.407 -11.379 -8.039 1.00 70.24 H new ATOM 0 HA MET A 12 13.657 -12.572 -9.356 1.00 51.32 H new ATOM 0 HB2 MET A 12 13.107 -10.344 -7.690 1.00 53.13 H new ATOM 0 HB3 MET A 12 14.218 -11.346 -6.776 1.00 53.13 H new ATOM 0 HG2 MET A 12 15.920 -10.552 -7.987 1.00 21.31 H new ATOM 0 HG3 MET A 12 15.232 -11.276 -9.426 1.00 21.31 H new ATOM 0 HE1 MET A 12 14.687 -8.336 -11.586 1.00 62.33 H new ATOM 0 HE2 MET A 12 15.863 -9.629 -11.249 1.00 62.33 H new ATOM 0 HE3 MET A 12 14.126 -10.007 -11.337 1.00 62.33 H new ATOM 224 N MET A 13 12.650 -13.763 -6.469 1.00 72.22 N ATOM 225 CA MET A 13 12.803 -14.875 -5.538 1.00 11.11 C ATOM 226 C MET A 13 12.581 -16.209 -6.243 1.00 62.21 C ATOM 227 O MET A 13 13.134 -17.233 -5.842 1.00 31.32 O ATOM 228 CB MET A 13 11.822 -14.731 -4.373 1.00 74.11 C ATOM 229 CG MET A 13 11.959 -15.823 -3.325 1.00 32.14 C ATOM 230 SD MET A 13 10.525 -15.926 -2.237 1.00 15.22 S ATOM 231 CE MET A 13 11.062 -14.900 -0.871 1.00 14.45 C ATOM 0 H MET A 13 11.851 -13.158 -6.277 1.00 72.22 H new ATOM 0 HA MET A 13 13.822 -14.854 -5.151 1.00 11.11 H new ATOM 0 HB2 MET A 13 11.974 -13.762 -3.898 1.00 74.11 H new ATOM 0 HB3 MET A 13 10.804 -14.738 -4.763 1.00 74.11 H new ATOM 0 HG2 MET A 13 12.102 -16.782 -3.822 1.00 32.14 H new ATOM 0 HG3 MET A 13 12.851 -15.637 -2.727 1.00 32.14 H new ATOM 0 HE1 MET A 13 10.280 -14.865 -0.113 1.00 14.45 H new ATOM 0 HE2 MET A 13 11.970 -15.319 -0.436 1.00 14.45 H new ATOM 0 HE3 MET A 13 11.264 -13.891 -1.231 1.00 14.45 H new