USER MOD reduce.3.24.130724 H: found=0, std=0, add=122, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 122 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 Set 1.1: A 10 THR OG1 : rot -80:sc= 1.2 USER MOD Set 1.2: A 14 MET CE :methyl -165:sc= -0.251 (180deg=-0.672) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -139:sc= 0.00493 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 HIS : no HD1:sc= -0.0106 X(o=-0.011,f=0) USER MOD ----------------------------------------------------------------- ATOM 54 N LYS A 4 0.435 -7.637 0.942 1.00 13.35 N ATOM 55 CA LYS A 4 0.348 -8.172 2.296 1.00 72.32 C ATOM 56 C LYS A 4 -0.237 -9.581 2.287 1.00 63.22 C ATOM 57 O LYS A 4 -0.980 -9.962 3.193 1.00 42.25 O ATOM 58 CB LYS A 4 -0.510 -7.258 3.174 1.00 62.40 C ATOM 59 CG LYS A 4 -1.480 -6.394 2.387 1.00 5.22 C ATOM 60 CD LYS A 4 -2.679 -5.992 3.230 1.00 64.33 C ATOM 61 CE LYS A 4 -2.259 -5.182 4.446 1.00 3.33 C ATOM 62 NZ LYS A 4 -3.184 -4.043 4.701 1.00 75.41 N ATOM 0 HA LYS A 4 1.356 -8.218 2.707 1.00 72.32 H new ATOM 0 HB2 LYS A 4 -1.072 -7.869 3.880 1.00 62.40 H new ATOM 0 HB3 LYS A 4 0.144 -6.613 3.761 1.00 62.40 H new ATOM 0 HG2 LYS A 4 -0.967 -5.500 2.033 1.00 5.22 H new ATOM 0 HG3 LYS A 4 -1.820 -6.937 1.505 1.00 5.22 H new ATOM 0 HD2 LYS A 4 -3.372 -5.408 2.624 1.00 64.33 H new ATOM 0 HD3 LYS A 4 -3.214 -6.885 3.553 1.00 64.33 H new ATOM 0 HE2 LYS A 4 -2.231 -5.830 5.322 1.00 3.33 H new ATOM 0 HE3 LYS A 4 -1.248 -4.802 4.298 1.00 3.33 H new ATOM 0 HZ1 LYS A 4 -2.863 -3.516 5.538 1.00 75.41 H new ATOM 0 HZ2 LYS A 4 -3.192 -3.411 3.875 1.00 75.41 H new ATOM 0 HZ3 LYS A 4 -4.144 -4.406 4.868 1.00 75.41 H new ATOM 76 N LEU A 5 0.104 -10.352 1.260 1.00 40.54 N ATOM 77 CA LEU A 5 -0.386 -11.720 1.134 1.00 41.22 C ATOM 78 C LEU A 5 -0.313 -12.450 2.471 1.00 10.53 C ATOM 79 O LEU A 5 -1.202 -13.230 2.814 1.00 4.30 O ATOM 80 CB LEU A 5 0.425 -12.478 0.081 1.00 31.04 C ATOM 81 CG LEU A 5 -0.379 -13.123 -1.048 1.00 64.24 C ATOM 82 CD1 LEU A 5 0.366 -13.003 -2.369 1.00 52.10 C ATOM 83 CD2 LEU A 5 -0.670 -14.582 -0.729 1.00 73.34 C ATOM 0 H LEU A 5 0.718 -10.053 0.502 1.00 40.54 H new ATOM 0 HA LEU A 5 -1.429 -11.679 0.820 1.00 41.22 H new ATOM 0 HB2 LEU A 5 1.145 -11.788 -0.360 1.00 31.04 H new ATOM 0 HB3 LEU A 5 0.997 -13.257 0.584 1.00 31.04 H new ATOM 0 HG LEU A 5 -1.328 -12.595 -1.140 1.00 64.24 H new ATOM 0 HD11 LEU A 5 -0.221 -13.468 -3.161 1.00 52.10 H new ATOM 0 HD12 LEU A 5 0.523 -11.950 -2.604 1.00 52.10 H new ATOM 0 HD13 LEU A 5 1.330 -13.505 -2.290 1.00 52.10 H new ATOM 0 HD21 LEU A 5 -1.243 -15.025 -1.543 1.00 73.34 H new ATOM 0 HD22 LEU A 5 0.269 -15.123 -0.610 1.00 73.34 H new ATOM 0 HD23 LEU A 5 -1.245 -14.645 0.195 1.00 73.34 H new ATOM 95 N PHE A 6 0.751 -12.189 3.224 1.00 35.03 N ATOM 96 CA PHE A 6 0.939 -12.820 4.525 1.00 1.14 C ATOM 97 C PHE A 6 1.073 -11.770 5.625 1.00 64.14 C ATOM 98 O PHE A 6 1.069 -12.095 6.812 1.00 42.24 O ATOM 99 CB PHE A 6 2.179 -13.716 4.506 1.00 30.34 C ATOM 100 CG PHE A 6 2.031 -14.961 5.333 1.00 24.35 C ATOM 101 CD1 PHE A 6 2.701 -15.091 6.539 1.00 20.25 C ATOM 102 CD2 PHE A 6 1.223 -16.002 4.905 1.00 64.04 C ATOM 103 CE1 PHE A 6 2.567 -16.235 7.303 1.00 21.42 C ATOM 104 CE2 PHE A 6 1.085 -17.148 5.664 1.00 23.32 C ATOM 105 CZ PHE A 6 1.759 -17.266 6.864 1.00 11.33 C ATOM 0 H PHE A 6 1.495 -11.545 2.956 1.00 35.03 H new ATOM 0 HA PHE A 6 0.061 -13.431 4.735 1.00 1.14 H new ATOM 0 HB2 PHE A 6 2.398 -13.997 3.476 1.00 30.34 H new ATOM 0 HB3 PHE A 6 3.034 -13.147 4.870 1.00 30.34 H new ATOM 0 HD1 PHE A 6 3.335 -14.289 6.886 1.00 20.25 H new ATOM 0 HD2 PHE A 6 0.695 -15.917 3.967 1.00 64.04 H new ATOM 0 HE1 PHE A 6 3.093 -16.323 8.242 1.00 21.42 H new ATOM 0 HE2 PHE A 6 0.451 -17.951 5.319 1.00 23.32 H new ATOM 0 HZ PHE A 6 1.655 -18.162 7.458 1.00 11.33 H new ATOM 115 N ALA A 7 1.193 -10.510 5.220 1.00 71.04 N ATOM 116 CA ALA A 7 1.327 -9.412 6.169 1.00 41.03 C ATOM 117 C ALA A 7 0.010 -9.144 6.888 1.00 35.12 C ATOM 118 O ALA A 7 -0.004 -8.668 8.024 1.00 75.24 O ATOM 119 CB ALA A 7 1.807 -8.155 5.458 1.00 64.53 C ATOM 0 H ALA A 7 1.200 -10.224 4.241 1.00 71.04 H new ATOM 0 HA ALA A 7 2.067 -9.699 6.916 1.00 41.03 H new ATOM 0 HB1 ALA A 7 1.903 -7.343 6.179 1.00 64.53 H new ATOM 0 HB2 ALA A 7 2.776 -8.346 4.996 1.00 64.53 H new ATOM 0 HB3 ALA A 7 1.087 -7.875 4.689 1.00 64.53 H new ATOM 125 N LYS A 8 -1.097 -9.452 6.220 1.00 31.03 N ATOM 126 CA LYS A 8 -2.421 -9.245 6.795 1.00 21.44 C ATOM 127 C LYS A 8 -2.868 -10.471 7.585 1.00 34.31 C ATOM 128 O LYS A 8 -3.572 -10.352 8.588 1.00 12.44 O ATOM 129 CB LYS A 8 -3.436 -8.937 5.693 1.00 72.44 C ATOM 130 CG LYS A 8 -3.522 -10.016 4.626 1.00 1.23 C ATOM 131 CD LYS A 8 -4.948 -10.508 4.445 1.00 62.33 C ATOM 132 CE LYS A 8 -5.827 -9.446 3.803 1.00 11.12 C ATOM 133 NZ LYS A 8 -6.802 -10.037 2.845 1.00 31.03 N ATOM 0 H LYS A 8 -1.103 -9.846 5.279 1.00 31.03 H new ATOM 0 HA LYS A 8 -2.365 -8.396 7.476 1.00 21.44 H new ATOM 0 HB2 LYS A 8 -4.420 -8.804 6.143 1.00 72.44 H new ATOM 0 HB3 LYS A 8 -3.171 -7.991 5.221 1.00 72.44 H new ATOM 0 HG2 LYS A 8 -3.148 -9.624 3.680 1.00 1.23 H new ATOM 0 HG3 LYS A 8 -2.879 -10.853 4.900 1.00 1.23 H new ATOM 0 HD2 LYS A 8 -4.949 -11.405 3.826 1.00 62.33 H new ATOM 0 HD3 LYS A 8 -5.363 -10.789 5.413 1.00 62.33 H new ATOM 0 HE2 LYS A 8 -6.365 -8.902 4.579 1.00 11.12 H new ATOM 0 HE3 LYS A 8 -5.200 -8.722 3.283 1.00 11.12 H new ATOM 0 HZ1 LYS A 8 -7.382 -9.281 2.429 1.00 31.03 H new ATOM 0 HZ2 LYS A 8 -6.289 -10.535 2.090 1.00 31.03 H new ATOM 0 HZ3 LYS A 8 -7.417 -10.709 3.346 1.00 31.03 H new ATOM 147 N ILE A 9 -2.455 -11.648 7.127 1.00 42.10 N ATOM 148 CA ILE A 9 -2.811 -12.895 7.793 1.00 54.42 C ATOM 149 C ILE A 9 -2.033 -13.066 9.093 1.00 44.14 C ATOM 150 O ILE A 9 -2.491 -13.731 10.022 1.00 74.21 O ATOM 151 CB ILE A 9 -2.550 -14.112 6.886 1.00 4.23 C ATOM 152 CG1 ILE A 9 -1.076 -14.519 6.956 1.00 74.52 C ATOM 153 CG2 ILE A 9 -2.952 -13.801 5.452 1.00 5.44 C ATOM 154 CD1 ILE A 9 -0.786 -15.556 8.018 1.00 22.04 C ATOM 0 H ILE A 9 -1.873 -11.764 6.297 1.00 42.10 H new ATOM 0 HA ILE A 9 -3.877 -12.841 8.016 1.00 54.42 H new ATOM 0 HB ILE A 9 -3.156 -14.947 7.239 1.00 4.23 H new ATOM 0 HG12 ILE A 9 -0.768 -14.909 5.986 1.00 74.52 H new ATOM 0 HG13 ILE A 9 -0.471 -13.633 7.150 1.00 74.52 H new ATOM 0 HG21 ILE A 9 -2.761 -14.671 4.824 1.00 5.44 H new ATOM 0 HG22 ILE A 9 -4.013 -13.554 5.417 1.00 5.44 H new ATOM 0 HG23 ILE A 9 -2.370 -12.955 5.086 1.00 5.44 H new ATOM 0 HD11 ILE A 9 0.277 -15.797 8.011 1.00 22.04 H new ATOM 0 HD12 ILE A 9 -1.062 -15.162 8.996 1.00 22.04 H new ATOM 0 HD13 ILE A 9 -1.364 -16.457 7.814 1.00 22.04 H new ATOM 166 N THR A 10 -0.851 -12.460 9.153 1.00 40.54 N ATOM 167 CA THR A 10 -0.008 -12.544 10.338 1.00 1.14 C ATOM 168 C THR A 10 -0.399 -11.489 11.367 1.00 22.21 C ATOM 169 O THR A 10 -0.358 -10.290 11.089 1.00 34.41 O ATOM 170 CB THR A 10 1.481 -12.371 9.983 1.00 52.13 C ATOM 171 OG1 THR A 10 1.656 -11.215 9.156 1.00 72.02 O ATOM 172 CG2 THR A 10 2.012 -13.601 9.262 1.00 34.14 C ATOM 0 H THR A 10 -0.456 -11.905 8.393 1.00 40.54 H new ATOM 0 HA THR A 10 -0.159 -13.536 10.763 1.00 1.14 H new ATOM 0 HB THR A 10 2.040 -12.243 10.910 1.00 52.13 H new ATOM 0 HG1 THR A 10 1.424 -11.437 8.230 1.00 72.02 H new ATOM 0 HG21 THR A 10 3.065 -13.455 9.022 1.00 34.14 H new ATOM 0 HG22 THR A 10 1.904 -14.475 9.905 1.00 34.14 H new ATOM 0 HG23 THR A 10 1.448 -13.755 8.342 1.00 34.14 H new ATOM 180 N LYS A 11 -0.777 -11.942 12.558 1.00 60.14 N ATOM 181 CA LYS A 11 -1.174 -11.038 13.630 1.00 3.42 C ATOM 182 C LYS A 11 -0.284 -11.223 14.855 1.00 34.45 C ATOM 183 O LYS A 11 -0.636 -10.807 15.960 1.00 62.24 O ATOM 184 CB LYS A 11 -2.638 -11.274 14.009 1.00 44.41 C ATOM 185 CG LYS A 11 -2.983 -12.738 14.220 1.00 41.41 C ATOM 186 CD LYS A 11 -3.403 -13.404 12.921 1.00 72.33 C ATOM 187 CE LYS A 11 -4.310 -14.599 13.175 1.00 2.21 C ATOM 188 NZ LYS A 11 -4.040 -15.712 12.224 1.00 70.32 N ATOM 0 H LYS A 11 -0.817 -12.931 12.805 1.00 60.14 H new ATOM 0 HA LYS A 11 -1.059 -10.015 13.270 1.00 3.42 H new ATOM 0 HB2 LYS A 11 -2.862 -10.721 14.921 1.00 44.41 H new ATOM 0 HB3 LYS A 11 -3.278 -10.868 13.225 1.00 44.41 H new ATOM 0 HG2 LYS A 11 -2.121 -13.260 14.635 1.00 41.41 H new ATOM 0 HG3 LYS A 11 -3.788 -12.822 14.950 1.00 41.41 H new ATOM 0 HD2 LYS A 11 -3.920 -12.681 12.291 1.00 72.33 H new ATOM 0 HD3 LYS A 11 -2.518 -13.728 12.374 1.00 72.33 H new ATOM 0 HE2 LYS A 11 -4.168 -14.952 14.197 1.00 2.21 H new ATOM 0 HE3 LYS A 11 -5.351 -14.290 13.086 1.00 2.21 H new ATOM 0 HZ1 LYS A 11 -4.940 -16.133 11.917 1.00 70.32 H new ATOM 0 HZ2 LYS A 11 -3.530 -15.345 11.396 1.00 70.32 H new ATOM 0 HZ3 LYS A 11 -3.461 -16.437 12.694 1.00 70.32 H new ATOM 202 N LYS A 12 0.870 -11.850 14.654 1.00 52.24 N ATOM 203 CA LYS A 12 1.812 -12.089 15.741 1.00 53.43 C ATOM 204 C LYS A 12 3.149 -11.410 15.461 1.00 71.00 C ATOM 205 O LYS A 12 3.448 -10.354 16.017 1.00 54.14 O ATOM 206 CB LYS A 12 2.022 -13.591 15.940 1.00 62.32 C ATOM 207 CG LYS A 12 1.726 -14.417 14.700 1.00 52.44 C ATOM 208 CD LYS A 12 2.468 -15.742 14.722 1.00 72.43 C ATOM 209 CE LYS A 12 1.928 -16.665 15.803 1.00 30.35 C ATOM 210 NZ LYS A 12 1.029 -17.711 15.242 1.00 32.33 N ATOM 0 H LYS A 12 1.176 -12.202 13.747 1.00 52.24 H new ATOM 0 HA LYS A 12 1.392 -11.663 16.653 1.00 53.43 H new ATOM 0 HB2 LYS A 12 3.053 -13.768 16.246 1.00 62.32 H new ATOM 0 HB3 LYS A 12 1.384 -13.934 16.755 1.00 62.32 H new ATOM 0 HG2 LYS A 12 0.654 -14.601 14.632 1.00 52.44 H new ATOM 0 HG3 LYS A 12 2.010 -13.855 13.811 1.00 52.44 H new ATOM 0 HD2 LYS A 12 2.378 -16.227 13.750 1.00 72.43 H new ATOM 0 HD3 LYS A 12 3.530 -15.563 14.892 1.00 72.43 H new ATOM 0 HE2 LYS A 12 2.760 -17.141 16.322 1.00 30.35 H new ATOM 0 HE3 LYS A 12 1.384 -16.078 16.543 1.00 30.35 H new ATOM 0 HZ1 LYS A 12 0.682 -18.319 16.011 1.00 32.33 H new ATOM 0 HZ2 LYS A 12 0.222 -17.257 14.768 1.00 32.33 H new ATOM 0 HZ3 LYS A 12 1.554 -18.288 14.554 1.00 32.33 H new ATOM 224 N ASN A 13 3.949 -12.024 14.595 1.00 50.50 N ATOM 225 CA ASN A 13 5.254 -11.477 14.241 1.00 61.41 C ATOM 226 C ASN A 13 5.138 -10.013 13.829 1.00 34.02 C ATOM 227 O ASN A 13 6.075 -9.234 13.998 1.00 10.25 O ATOM 228 CB ASN A 13 5.879 -12.290 13.105 1.00 21.01 C ATOM 229 CG ASN A 13 7.153 -12.994 13.531 1.00 70.11 C ATOM 230 OD1 ASN A 13 7.112 -14.082 14.106 1.00 13.42 O ATOM 231 ND2 ASN A 13 8.293 -12.375 13.249 1.00 5.23 N ATOM 0 H ASN A 13 3.717 -12.900 14.126 1.00 50.50 H new ATOM 0 HA ASN A 13 5.896 -11.538 15.120 1.00 61.41 H new ATOM 0 HB2 ASN A 13 5.159 -13.029 12.752 1.00 21.01 H new ATOM 0 HB3 ASN A 13 6.095 -11.629 12.265 1.00 21.01 H new ATOM 0 HD21 ASN A 13 9.182 -12.800 13.510 1.00 5.23 H new ATOM 0 HD22 ASN A 13 8.279 -11.474 12.771 1.00 5.23 H new ATOM 238 N MET A 14 3.980 -9.646 13.288 1.00 23.45 N ATOM 239 CA MET A 14 3.741 -8.275 12.854 1.00 15.03 C ATOM 240 C MET A 14 3.873 -7.304 14.023 1.00 15.21 C ATOM 241 O MET A 14 4.621 -6.329 13.951 1.00 73.40 O ATOM 242 CB MET A 14 2.350 -8.151 12.228 1.00 62.41 C ATOM 243 CG MET A 14 2.125 -6.834 11.505 1.00 55.34 C ATOM 244 SD MET A 14 2.002 -7.035 9.717 1.00 52.31 S ATOM 245 CE MET A 14 3.507 -7.943 9.374 1.00 30.13 C ATOM 0 H MET A 14 3.194 -10.279 13.140 1.00 23.45 H new ATOM 0 HA MET A 14 4.492 -8.021 12.106 1.00 15.03 H new ATOM 0 HB2 MET A 14 2.202 -8.971 11.526 1.00 62.41 H new ATOM 0 HB3 MET A 14 1.598 -8.260 13.009 1.00 62.41 H new ATOM 0 HG2 MET A 14 1.212 -6.371 11.878 1.00 55.34 H new ATOM 0 HG3 MET A 14 2.945 -6.153 11.735 1.00 55.34 H new ATOM 0 HE1 MET A 14 3.714 -7.914 8.304 1.00 30.13 H new ATOM 0 HE2 MET A 14 4.337 -7.490 9.916 1.00 30.13 H new ATOM 0 HE3 MET A 14 3.388 -8.979 9.692 1.00 30.13 H new ATOM 255 N ALA A 15 3.141 -7.576 15.099 1.00 71.24 N ATOM 256 CA ALA A 15 3.178 -6.727 16.283 1.00 61.31 C ATOM 257 C ALA A 15 4.459 -6.952 17.080 1.00 73.33 C ATOM 258 O ALA A 15 4.675 -6.325 18.117 1.00 12.10 O ATOM 259 CB ALA A 15 1.959 -6.985 17.156 1.00 71.42 C ATOM 0 H ALA A 15 2.515 -8.378 15.175 1.00 71.24 H new ATOM 0 HA ALA A 15 3.163 -5.688 15.955 1.00 61.31 H new ATOM 0 HB1 ALA A 15 2.000 -6.344 18.037 1.00 71.42 H new ATOM 0 HB2 ALA A 15 1.053 -6.767 16.590 1.00 71.42 H new ATOM 0 HB3 ALA A 15 1.949 -8.029 17.468 1.00 71.42 H new ATOM 265 N HIS A 16 5.305 -7.852 16.589 1.00 43.12 N ATOM 266 CA HIS A 16 6.565 -8.160 17.256 1.00 43.22 C ATOM 267 C HIS A 16 7.740 -7.520 16.521 1.00 75.42 C ATOM 268 O HIS A 16 8.829 -7.380 17.076 1.00 5.03 O ATOM 269 CB HIS A 16 6.765 -9.673 17.341 1.00 21.22 C ATOM 270 CG HIS A 16 6.733 -10.204 18.741 1.00 12.45 C ATOM 271 ND1 HIS A 16 5.869 -11.198 19.150 1.00 64.22 N ATOM 272 CD2 HIS A 16 7.466 -9.873 19.831 1.00 74.15 C ATOM 273 CE1 HIS A 16 6.071 -11.455 20.430 1.00 62.43 C ATOM 274 NE2 HIS A 16 7.035 -10.665 20.867 1.00 62.04 N ATOM 0 H HIS A 16 5.141 -8.380 15.732 1.00 43.12 H new ATOM 0 HA HIS A 16 6.523 -7.749 18.265 1.00 43.22 H new ATOM 0 HB2 HIS A 16 5.989 -10.167 16.756 1.00 21.22 H new ATOM 0 HB3 HIS A 16 7.721 -9.931 16.885 1.00 21.22 H new ATOM 0 HD2 HIS A 16 8.244 -9.126 19.877 1.00 74.15 H new ATOM 0 HE1 HIS A 16 5.538 -12.187 21.019 1.00 62.43 H new ATOM 0 HE2 HIS A 16 7.400 -10.646 21.819 1.00 62.04 H new