USER MOD reduce.3.24.130724 H: found=0, std=0, add=97, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 95 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 TRP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN : amide:sc=-0.00125 K(o=-0.0013,f=-1) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 1.302 -0.231 -0.040 1.00 35.31 N ATOM 2 CA TRP A 1 2.136 -0.209 -1.236 1.00 22.22 C ATOM 3 C TRP A 1 3.118 0.957 -1.193 1.00 74.12 C ATOM 4 O TRP A 1 2.757 2.072 -0.815 1.00 71.22 O ATOM 5 CB TRP A 1 1.265 -0.113 -2.489 1.00 72.01 C ATOM 6 CG TRP A 1 2.007 -0.422 -3.754 1.00 3.30 C ATOM 7 CD1 TRP A 1 3.193 -1.091 -3.866 1.00 13.40 C ATOM 8 CD2 TRP A 1 1.615 -0.071 -5.085 1.00 73.34 C ATOM 9 NE1 TRP A 1 3.561 -1.177 -5.187 1.00 74.21 N ATOM 10 CE2 TRP A 1 2.609 -0.560 -5.955 1.00 71.43 C ATOM 11 CE3 TRP A 1 0.519 0.606 -5.628 1.00 3.02 C ATOM 12 CZ2 TRP A 1 2.539 -0.391 -7.336 1.00 33.35 C ATOM 13 CZ3 TRP A 1 0.451 0.773 -6.998 1.00 2.22 C ATOM 14 CH2 TRP A 1 1.455 0.276 -7.839 1.00 62.32 C ATOM 0 H1 TRP A 1 0.642 -1.033 -0.092 1.00 35.31 H new ATOM 0 H2 TRP A 1 1.905 -0.332 0.802 1.00 35.31 H new ATOM 0 H3 TRP A 1 0.764 0.657 0.024 1.00 35.31 H new ATOM 0 HA TRP A 1 2.705 -1.138 -1.269 1.00 22.22 H new ATOM 0 HB2 TRP A 1 0.425 -0.801 -2.392 1.00 72.01 H new ATOM 0 HB3 TRP A 1 0.848 0.892 -2.557 1.00 72.01 H new ATOM 0 HD1 TRP A 1 3.758 -1.493 -3.038 1.00 13.40 H new ATOM 0 HE1 TRP A 1 4.406 -1.627 -5.539 1.00 74.21 H new ATOM 0 HE3 TRP A 1 -0.261 0.992 -4.988 1.00 3.02 H new ATOM 0 HZ2 TRP A 1 3.312 -0.773 -7.986 1.00 33.35 H new ATOM 0 HZ3 TRP A 1 -0.391 1.296 -7.428 1.00 2.22 H new ATOM 0 HH2 TRP A 1 1.372 0.422 -8.906 1.00 62.32 H new ATOM 25 N LYS A 2 4.360 0.693 -1.583 1.00 41.53 N ATOM 26 CA LYS A 2 5.394 1.721 -1.591 1.00 42.44 C ATOM 27 C LYS A 2 4.923 2.961 -2.345 1.00 42.01 C ATOM 28 O LYS A 2 5.150 4.090 -1.907 1.00 60.23 O ATOM 29 CB LYS A 2 6.676 1.180 -2.229 1.00 75.22 C ATOM 30 CG LYS A 2 7.138 -0.140 -1.638 1.00 23.43 C ATOM 31 CD LYS A 2 6.983 -0.159 -0.126 1.00 64.23 C ATOM 32 CE LYS A 2 7.602 -1.409 0.482 1.00 55.21 C ATOM 33 NZ LYS A 2 8.880 -1.110 1.184 1.00 45.34 N ATOM 0 H LYS A 2 4.675 -0.225 -1.898 1.00 41.53 H new ATOM 0 HA LYS A 2 5.600 2.001 -0.558 1.00 42.44 H new ATOM 0 HB2 LYS A 2 6.514 1.052 -3.299 1.00 75.22 H new ATOM 0 HB3 LYS A 2 7.469 1.918 -2.113 1.00 75.22 H new ATOM 0 HG2 LYS A 2 6.562 -0.956 -2.074 1.00 23.43 H new ATOM 0 HG3 LYS A 2 8.182 -0.311 -1.900 1.00 23.43 H new ATOM 0 HD2 LYS A 2 7.455 0.726 0.300 1.00 64.23 H new ATOM 0 HD3 LYS A 2 5.925 -0.113 0.133 1.00 64.23 H new ATOM 0 HE2 LYS A 2 6.899 -1.858 1.184 1.00 55.21 H new ATOM 0 HE3 LYS A 2 7.782 -2.144 -0.303 1.00 55.21 H new ATOM 0 HZ1 LYS A 2 9.270 -1.987 1.584 1.00 45.34 H new ATOM 0 HZ2 LYS A 2 9.560 -0.705 0.509 1.00 45.34 H new ATOM 0 HZ3 LYS A 2 8.704 -0.428 1.950 1.00 45.34 H new ATOM 47 N LEU A 3 4.266 2.744 -3.479 1.00 12.11 N ATOM 48 CA LEU A 3 3.761 3.844 -4.293 1.00 40.31 C ATOM 49 C LEU A 3 2.555 4.503 -3.631 1.00 73.33 C ATOM 50 O LEU A 3 2.162 5.612 -3.995 1.00 71.02 O ATOM 51 CB LEU A 3 3.381 3.341 -5.687 1.00 30.13 C ATOM 52 CG LEU A 3 4.532 3.189 -6.682 1.00 74.52 C ATOM 53 CD1 LEU A 3 5.794 2.726 -5.972 1.00 4.41 C ATOM 54 CD2 LEU A 3 4.154 2.215 -7.789 1.00 54.33 C ATOM 0 H LEU A 3 4.071 1.816 -3.856 1.00 12.11 H new ATOM 0 HA LEU A 3 4.553 4.588 -4.385 1.00 40.31 H new ATOM 0 HB2 LEU A 3 2.889 2.374 -5.581 1.00 30.13 H new ATOM 0 HB3 LEU A 3 2.648 4.027 -6.112 1.00 30.13 H new ATOM 0 HG LEU A 3 4.729 4.162 -7.132 1.00 74.52 H new ATOM 0 HD11 LEU A 3 6.602 2.623 -6.696 1.00 4.41 H new ATOM 0 HD12 LEU A 3 6.075 3.459 -5.216 1.00 4.41 H new ATOM 0 HD13 LEU A 3 5.611 1.764 -5.494 1.00 4.41 H new ATOM 0 HD21 LEU A 3 4.985 2.119 -8.488 1.00 54.33 H new ATOM 0 HD22 LEU A 3 3.930 1.240 -7.355 1.00 54.33 H new ATOM 0 HD23 LEU A 3 3.276 2.587 -8.317 1.00 54.33 H new ATOM 66 N LEU A 4 1.972 3.813 -2.657 1.00 0.55 N ATOM 67 CA LEU A 4 0.811 4.332 -1.941 1.00 41.02 C ATOM 68 C LEU A 4 1.214 4.884 -0.577 1.00 73.14 C ATOM 69 O LEU A 4 0.515 5.720 -0.004 1.00 44.24 O ATOM 70 CB LEU A 4 -0.239 3.233 -1.770 1.00 14.43 C ATOM 71 CG LEU A 4 -1.539 3.649 -1.080 1.00 53.53 C ATOM 72 CD1 LEU A 4 -1.371 3.632 0.431 1.00 12.01 C ATOM 73 CD2 LEU A 4 -1.977 5.028 -1.554 1.00 62.22 C ATOM 0 H LEU A 4 2.284 2.893 -2.345 1.00 0.55 H new ATOM 0 HA LEU A 4 0.385 5.145 -2.529 1.00 41.02 H new ATOM 0 HB2 LEU A 4 -0.485 2.836 -2.755 1.00 14.43 H new ATOM 0 HB3 LEU A 4 0.207 2.418 -1.200 1.00 14.43 H new ATOM 0 HG LEU A 4 -2.315 2.931 -1.347 1.00 53.53 H new ATOM 0 HD11 LEU A 4 -2.306 3.931 0.904 1.00 12.01 H new ATOM 0 HD12 LEU A 4 -1.105 2.626 0.756 1.00 12.01 H new ATOM 0 HD13 LEU A 4 -0.581 4.327 0.717 1.00 12.01 H new ATOM 0 HD21 LEU A 4 -2.904 5.308 -1.053 1.00 62.22 H new ATOM 0 HD22 LEU A 4 -1.202 5.757 -1.318 1.00 62.22 H new ATOM 0 HD23 LEU A 4 -2.139 5.008 -2.632 1.00 62.22 H new ATOM 85 N SER A 5 2.345 4.412 -0.064 1.00 62.32 N ATOM 86 CA SER A 5 2.840 4.857 1.233 1.00 24.32 C ATOM 87 C SER A 5 3.931 5.910 1.066 1.00 0.41 C ATOM 88 O SER A 5 4.221 6.673 1.988 1.00 14.30 O ATOM 89 CB SER A 5 3.381 3.669 2.031 1.00 21.22 C ATOM 90 OG SER A 5 2.339 2.779 2.390 1.00 34.42 O ATOM 0 H SER A 5 2.936 3.721 -0.527 1.00 62.32 H new ATOM 0 HA SER A 5 2.008 5.304 1.778 1.00 24.32 H new ATOM 0 HB2 SER A 5 4.128 3.140 1.440 1.00 21.22 H new ATOM 0 HB3 SER A 5 3.882 4.029 2.930 1.00 21.22 H new ATOM 0 HG SER A 5 2.711 2.028 2.898 1.00 34.42 H new ATOM 96 N LYS A 6 4.533 5.947 -0.118 1.00 25.54 N ATOM 97 CA LYS A 6 5.592 6.906 -0.409 1.00 52.21 C ATOM 98 C LYS A 6 5.124 8.332 -0.134 1.00 24.10 C ATOM 99 O LYS A 6 5.931 9.213 0.161 1.00 51.43 O ATOM 100 CB LYS A 6 6.038 6.777 -1.867 1.00 63.02 C ATOM 101 CG LYS A 6 6.747 8.011 -2.398 1.00 2.02 C ATOM 102 CD LYS A 6 5.807 8.891 -3.205 1.00 31.34 C ATOM 103 CE LYS A 6 5.725 10.296 -2.628 1.00 23.45 C ATOM 104 NZ LYS A 6 6.159 11.325 -3.612 1.00 4.54 N ATOM 0 H LYS A 6 4.305 5.323 -0.892 1.00 25.54 H new ATOM 0 HA LYS A 6 6.437 6.687 0.244 1.00 52.21 H new ATOM 0 HB2 LYS A 6 6.703 5.918 -1.960 1.00 63.02 H new ATOM 0 HB3 LYS A 6 5.166 6.574 -2.488 1.00 63.02 H new ATOM 0 HG2 LYS A 6 7.157 8.583 -1.565 1.00 2.02 H new ATOM 0 HG3 LYS A 6 7.588 7.708 -3.021 1.00 2.02 H new ATOM 0 HD2 LYS A 6 6.151 8.940 -4.238 1.00 31.34 H new ATOM 0 HD3 LYS A 6 4.813 8.444 -3.221 1.00 31.34 H new ATOM 0 HE2 LYS A 6 4.701 10.501 -2.316 1.00 23.45 H new ATOM 0 HE3 LYS A 6 6.349 10.360 -1.737 1.00 23.45 H new ATOM 0 HZ1 LYS A 6 6.089 12.269 -3.181 1.00 4.54 H new ATOM 0 HZ2 LYS A 6 7.144 11.144 -3.891 1.00 4.54 H new ATOM 0 HZ3 LYS A 6 5.548 11.282 -4.452 1.00 4.54 H new ATOM 118 N ALA A 7 3.817 8.550 -0.231 1.00 0.21 N ATOM 119 CA ALA A 7 3.243 9.868 0.011 1.00 34.21 C ATOM 120 C ALA A 7 3.416 10.283 1.468 1.00 1.21 C ATOM 121 O ALA A 7 3.338 11.466 1.799 1.00 41.04 O ATOM 122 CB ALA A 7 1.770 9.880 -0.371 1.00 61.04 C ATOM 0 H ALA A 7 3.136 7.831 -0.475 1.00 0.21 H new ATOM 0 HA ALA A 7 3.775 10.588 -0.611 1.00 34.21 H new ATOM 0 HB1 ALA A 7 1.354 10.870 -0.185 1.00 61.04 H new ATOM 0 HB2 ALA A 7 1.666 9.635 -1.428 1.00 61.04 H new ATOM 0 HB3 ALA A 7 1.233 9.143 0.226 1.00 61.04 H new ATOM 128 N GLN A 8 3.651 9.303 2.334 1.00 32.32 N ATOM 129 CA GLN A 8 3.834 9.568 3.756 1.00 34.23 C ATOM 130 C GLN A 8 5.201 9.086 4.229 1.00 63.45 C ATOM 131 O GLN A 8 5.588 9.314 5.374 1.00 43.21 O ATOM 132 CB GLN A 8 2.731 8.887 4.569 1.00 0.44 C ATOM 133 CG GLN A 8 2.561 7.411 4.249 1.00 44.24 C ATOM 134 CD GLN A 8 1.682 6.693 5.253 1.00 30.00 C ATOM 135 OE1 GLN A 8 1.171 7.300 6.195 1.00 45.43 O ATOM 136 NE2 GLN A 8 1.500 5.392 5.057 1.00 12.34 N ATOM 0 H GLN A 8 3.719 8.319 2.076 1.00 32.32 H new ATOM 0 HA GLN A 8 3.777 10.646 3.909 1.00 34.23 H new ATOM 0 HB2 GLN A 8 2.953 8.997 5.630 1.00 0.44 H new ATOM 0 HB3 GLN A 8 1.787 9.401 4.386 1.00 0.44 H new ATOM 0 HG2 GLN A 8 2.129 7.307 3.254 1.00 44.24 H new ATOM 0 HG3 GLN A 8 3.541 6.934 4.223 1.00 44.24 H new ATOM 0 HE21 GLN A 8 1.943 4.929 4.263 1.00 12.34 H new ATOM 0 HE22 GLN A 8 0.918 4.856 5.700 1.00 12.34 H new ATOM 145 N GLU A 9 5.928 8.417 3.338 1.00 14.10 N ATOM 146 CA GLU A 9 7.252 7.902 3.666 1.00 73.25 C ATOM 147 C GLU A 9 8.343 8.781 3.060 1.00 34.34 C ATOM 148 O GLU A 9 9.457 8.852 3.578 1.00 3.02 O ATOM 149 CB GLU A 9 7.403 6.464 3.163 1.00 14.33 C ATOM 150 CG GLU A 9 8.074 5.538 4.163 1.00 65.24 C ATOM 151 CD GLU A 9 9.091 4.619 3.514 1.00 62.32 C ATOM 152 OE1 GLU A 9 8.878 4.225 2.348 1.00 14.42 O ATOM 153 OE2 GLU A 9 10.101 4.293 4.173 1.00 41.13 O ATOM 0 H GLU A 9 5.622 8.220 2.385 1.00 14.10 H new ATOM 0 HA GLU A 9 7.360 7.914 4.751 1.00 73.25 H new ATOM 0 HB2 GLU A 9 6.417 6.068 2.918 1.00 14.33 H new ATOM 0 HB3 GLU A 9 7.983 6.470 2.240 1.00 14.33 H new ATOM 0 HG2 GLU A 9 8.566 6.134 4.931 1.00 65.24 H new ATOM 0 HG3 GLU A 9 7.314 4.938 4.664 1.00 65.24 H new ATOM 160 N LYS A 10 8.013 9.448 1.960 1.00 43.42 N ATOM 161 CA LYS A 10 8.963 10.324 1.283 1.00 74.35 C ATOM 162 C LYS A 10 10.263 9.586 0.979 1.00 33.45 C ATOM 163 O LYS A 10 11.217 10.173 0.471 1.00 45.43 O ATOM 164 CB LYS A 10 9.252 11.557 2.141 1.00 42.33 C ATOM 165 CG LYS A 10 8.067 12.499 2.272 1.00 24.51 C ATOM 166 CD LYS A 10 7.633 13.040 0.921 1.00 52.14 C ATOM 167 CE LYS A 10 7.537 14.558 0.933 1.00 14.01 C ATOM 168 NZ LYS A 10 8.869 15.200 0.760 1.00 62.34 N ATOM 0 H LYS A 10 7.095 9.399 1.518 1.00 43.42 H new ATOM 0 HA LYS A 10 8.518 10.642 0.340 1.00 74.35 H new ATOM 0 HB2 LYS A 10 9.560 11.233 3.135 1.00 42.33 H new ATOM 0 HB3 LYS A 10 10.092 12.101 1.709 1.00 42.33 H new ATOM 0 HG2 LYS A 10 7.234 11.974 2.739 1.00 24.51 H new ATOM 0 HG3 LYS A 10 8.331 13.328 2.929 1.00 24.51 H new ATOM 0 HD2 LYS A 10 8.344 12.725 0.157 1.00 52.14 H new ATOM 0 HD3 LYS A 10 6.666 12.615 0.651 1.00 52.14 H new ATOM 0 HE2 LYS A 10 6.870 14.886 0.136 1.00 14.01 H new ATOM 0 HE3 LYS A 10 7.095 14.886 1.874 1.00 14.01 H new ATOM 0 HZ1 LYS A 10 8.760 16.234 0.774 1.00 62.34 H new ATOM 0 HZ2 LYS A 10 9.499 14.908 1.535 1.00 62.34 H new ATOM 0 HZ3 LYS A 10 9.280 14.907 -0.149 1.00 62.34 H new TER 182 LYS A 10