USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 107 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 VAL N :NH3+ 149:sc= 0.00151 (180deg=-0.0548) USER MOD Single : A 2 TYR OH : rot -145:sc= 1.14 USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot -88:sc= 0.331 USER MOD Single : A 11 CYS SG : rot 180:sc= -0.377 USER MOD Single : A 13 CYS SG : rot 85:sc= 1.91 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 2.752 -1.664 -1.976 1.00 31.13 N ATOM 2 CA VAL A 1 1.853 -0.646 -1.446 1.00 11.13 C ATOM 3 C VAL A 1 1.090 0.051 -2.567 1.00 2.02 C ATOM 4 O VAL A 1 1.665 0.405 -3.596 1.00 42.13 O ATOM 5 CB VAL A 1 2.620 0.410 -0.628 1.00 44.02 C ATOM 6 CG1 VAL A 1 3.478 1.273 -1.541 1.00 62.34 C ATOM 7 CG2 VAL A 1 1.654 1.267 0.175 1.00 31.03 C ATOM 0 H1 VAL A 1 3.585 -1.748 -1.358 1.00 31.13 H new ATOM 0 H2 VAL A 1 2.257 -2.578 -2.015 1.00 31.13 H new ATOM 0 H3 VAL A 1 3.057 -1.394 -2.933 1.00 31.13 H new ATOM 0 HA VAL A 1 1.146 -1.158 -0.793 1.00 11.13 H new ATOM 0 HB VAL A 1 3.279 -0.106 0.070 1.00 44.02 H new ATOM 0 HG11 VAL A 1 4.012 2.013 -0.945 1.00 62.34 H new ATOM 0 HG12 VAL A 1 4.196 0.644 -2.067 1.00 62.34 H new ATOM 0 HG13 VAL A 1 2.841 1.781 -2.265 1.00 62.34 H new ATOM 0 HG21 VAL A 1 2.213 2.007 0.747 1.00 31.03 H new ATOM 0 HG22 VAL A 1 0.968 1.775 -0.503 1.00 31.03 H new ATOM 0 HG23 VAL A 1 1.087 0.634 0.858 1.00 31.03 H new ATOM 17 N TYR A 2 -0.207 0.245 -2.360 1.00 14.51 N ATOM 18 CA TYR A 2 -1.050 0.899 -3.354 1.00 75.21 C ATOM 19 C TYR A 2 -1.691 2.159 -2.781 1.00 53.33 C ATOM 20 O TYR A 2 -2.907 2.245 -2.609 1.00 13.22 O ATOM 21 CB TYR A 2 -2.136 -0.061 -3.843 1.00 61.53 C ATOM 22 CG TYR A 2 -2.605 0.222 -5.252 1.00 41.05 C ATOM 23 CD1 TYR A 2 -1.919 -0.285 -6.349 1.00 40.53 C ATOM 24 CD2 TYR A 2 -3.735 0.996 -5.487 1.00 20.11 C ATOM 25 CE1 TYR A 2 -2.344 -0.027 -7.638 1.00 64.34 C ATOM 26 CE2 TYR A 2 -4.168 1.257 -6.773 1.00 3.14 C ATOM 27 CZ TYR A 2 -3.468 0.744 -7.845 1.00 34.21 C ATOM 28 OH TYR A 2 -3.895 1.001 -9.128 1.00 14.15 O ATOM 0 H TYR A 2 -0.698 -0.041 -1.513 1.00 14.51 H new ATOM 0 HA TYR A 2 -0.420 1.184 -4.196 1.00 75.21 H new ATOM 0 HB2 TYR A 2 -1.756 -1.081 -3.794 1.00 61.53 H new ATOM 0 HB3 TYR A 2 -2.989 -0.006 -3.167 1.00 61.53 H new ATOM 0 HD1 TYR A 2 -1.039 -0.891 -6.191 1.00 40.53 H new ATOM 0 HD2 TYR A 2 -4.284 1.401 -4.650 1.00 20.11 H new ATOM 0 HE1 TYR A 2 -1.798 -0.427 -8.480 1.00 64.34 H new ATOM 0 HE2 TYR A 2 -5.049 1.859 -6.938 1.00 3.14 H new ATOM 0 HH TYR A 2 -4.266 1.907 -9.174 1.00 14.15 H new ATOM 38 N PRO A 3 -0.854 3.163 -2.480 1.00 21.35 N ATOM 39 CA PRO A 3 -1.315 4.438 -1.923 1.00 3.02 C ATOM 40 C PRO A 3 -2.096 5.265 -2.938 1.00 12.10 C ATOM 41 O PRO A 3 -2.488 6.399 -2.660 1.00 72.32 O ATOM 42 CB PRO A 3 -0.014 5.149 -1.541 1.00 50.35 C ATOM 43 CG PRO A 3 1.018 4.559 -2.440 1.00 13.51 C ATOM 44 CD PRO A 3 0.607 3.130 -2.659 1.00 63.41 C ATOM 0 HA PRO A 3 -1.999 4.294 -1.087 1.00 3.02 H new ATOM 0 HB2 PRO A 3 -0.095 6.226 -1.684 1.00 50.35 H new ATOM 0 HB3 PRO A 3 0.234 4.985 -0.492 1.00 50.35 H new ATOM 0 HG2 PRO A 3 1.068 5.100 -3.385 1.00 13.51 H new ATOM 0 HG3 PRO A 3 2.008 4.615 -1.988 1.00 13.51 H new ATOM 0 HD2 PRO A 3 0.882 2.781 -3.654 1.00 63.41 H new ATOM 0 HD3 PRO A 3 1.084 2.461 -1.943 1.00 63.41 H new ATOM 52 N PHE A 4 -2.320 4.691 -4.115 1.00 61.04 N ATOM 53 CA PHE A 4 -3.055 5.376 -5.173 1.00 24.24 C ATOM 54 C PHE A 4 -4.537 5.480 -4.825 1.00 42.12 C ATOM 55 O PHE A 4 -4.919 6.190 -3.896 1.00 3.34 O ATOM 56 CB PHE A 4 -2.882 4.639 -6.503 1.00 4.44 C ATOM 57 CG PHE A 4 -1.449 4.338 -6.839 1.00 31.22 C ATOM 58 CD1 PHE A 4 -0.816 3.228 -6.302 1.00 15.22 C ATOM 59 CD2 PHE A 4 -0.735 5.164 -7.692 1.00 73.42 C ATOM 60 CE1 PHE A 4 0.502 2.949 -6.609 1.00 32.00 C ATOM 61 CE2 PHE A 4 0.583 4.889 -8.003 1.00 42.25 C ATOM 62 CZ PHE A 4 1.202 3.780 -7.462 1.00 21.32 C ATOM 0 H PHE A 4 -2.003 3.753 -4.361 1.00 61.04 H new ATOM 0 HA PHE A 4 -2.650 6.384 -5.269 1.00 24.24 H new ATOM 0 HB2 PHE A 4 -3.443 3.705 -6.467 1.00 4.44 H new ATOM 0 HB3 PHE A 4 -3.316 5.241 -7.302 1.00 4.44 H new ATOM 0 HD1 PHE A 4 -1.359 2.574 -5.636 1.00 15.22 H new ATOM 0 HD2 PHE A 4 -1.214 6.033 -8.119 1.00 73.42 H new ATOM 0 HE1 PHE A 4 0.984 2.082 -6.182 1.00 32.00 H new ATOM 0 HE2 PHE A 4 1.128 5.541 -8.669 1.00 42.25 H new ATOM 0 HZ PHE A 4 2.232 3.563 -7.705 1.00 21.32 H new ATOM 72 N MET A 5 -5.367 4.767 -5.580 1.00 2.33 N ATOM 73 CA MET A 5 -6.807 4.779 -5.352 1.00 31.14 C ATOM 74 C MET A 5 -7.121 4.779 -3.859 1.00 32.31 C ATOM 75 O MET A 5 -8.069 5.427 -3.415 1.00 21.32 O ATOM 76 CB MET A 5 -7.461 3.569 -6.022 1.00 40.34 C ATOM 77 CG MET A 5 -8.315 3.930 -7.227 1.00 12.32 C ATOM 78 SD MET A 5 -9.230 2.519 -7.877 1.00 52.43 S ATOM 79 CE MET A 5 -9.963 3.239 -9.345 1.00 64.52 C ATOM 0 H MET A 5 -5.067 4.174 -6.354 1.00 2.33 H new ATOM 0 HA MET A 5 -7.212 5.691 -5.791 1.00 31.14 H new ATOM 0 HB2 MET A 5 -6.683 2.872 -6.334 1.00 40.34 H new ATOM 0 HB3 MET A 5 -8.080 3.049 -5.291 1.00 40.34 H new ATOM 0 HG2 MET A 5 -9.017 4.716 -6.948 1.00 12.32 H new ATOM 0 HG3 MET A 5 -7.677 4.337 -8.011 1.00 12.32 H new ATOM 0 HE1 MET A 5 -10.562 2.487 -9.859 1.00 64.52 H new ATOM 0 HE2 MET A 5 -10.599 4.077 -9.060 1.00 64.52 H new ATOM 0 HE3 MET A 5 -9.175 3.591 -10.010 1.00 64.52 H new ATOM 89 N TRP A 6 -6.321 4.048 -3.091 1.00 2.51 N ATOM 90 CA TRP A 6 -6.515 3.964 -1.648 1.00 4.43 C ATOM 91 C TRP A 6 -6.892 5.324 -1.069 1.00 72.41 C ATOM 92 O TRP A 6 -8.047 5.560 -0.718 1.00 54.24 O ATOM 93 CB TRP A 6 -5.245 3.443 -0.972 1.00 14.24 C ATOM 94 CG TRP A 6 -5.404 2.073 -0.386 1.00 72.43 C ATOM 95 CD1 TRP A 6 -4.999 0.892 -0.941 1.00 42.52 C ATOM 96 CD2 TRP A 6 -6.014 1.741 0.866 1.00 5.01 C ATOM 97 NE1 TRP A 6 -5.320 -0.153 -0.109 1.00 45.12 N ATOM 98 CE2 TRP A 6 -5.942 0.341 1.007 1.00 41.24 C ATOM 99 CE3 TRP A 6 -6.611 2.490 1.883 1.00 3.15 C ATOM 100 CZ2 TRP A 6 -6.446 -0.321 2.122 1.00 32.54 C ATOM 101 CZ3 TRP A 6 -7.111 1.831 2.990 1.00 31.11 C ATOM 102 CH2 TRP A 6 -7.026 0.437 3.103 1.00 23.10 C ATOM 0 H TRP A 6 -5.532 3.505 -3.443 1.00 2.51 H new ATOM 0 HA TRP A 6 -7.332 3.269 -1.456 1.00 4.43 H new ATOM 0 HB2 TRP A 6 -4.434 3.427 -1.701 1.00 14.24 H new ATOM 0 HB3 TRP A 6 -4.951 4.136 -0.184 1.00 14.24 H new ATOM 0 HD1 TRP A 6 -4.500 0.794 -1.894 1.00 42.52 H new ATOM 0 HE1 TRP A 6 -5.126 -1.138 -0.293 1.00 45.12 H new ATOM 0 HE3 TRP A 6 -6.681 3.565 1.805 1.00 3.15 H new ATOM 0 HZ2 TRP A 6 -6.382 -1.395 2.210 1.00 32.54 H new ATOM 0 HZ3 TRP A 6 -7.575 2.400 3.782 1.00 31.11 H new ATOM 0 HH2 TRP A 6 -7.426 -0.049 3.981 1.00 23.10 H new ATOM 113 N GLY A 7 -5.910 6.215 -0.972 1.00 61.41 N ATOM 114 CA GLY A 7 -6.160 7.539 -0.435 1.00 55.42 C ATOM 115 C GLY A 7 -6.391 8.571 -1.522 1.00 12.15 C ATOM 116 O GLY A 7 -6.686 9.730 -1.234 1.00 13.21 O ATOM 0 H GLY A 7 -4.946 6.043 -1.256 1.00 61.41 H new ATOM 0 HA2 GLY A 7 -7.031 7.504 0.220 1.00 55.42 H new ATOM 0 HA3 GLY A 7 -5.312 7.845 0.178 1.00 55.42 H new ATOM 120 N GLY A 8 -6.255 8.149 -2.775 1.00 43.21 N ATOM 121 CA GLY A 8 -6.452 9.058 -3.889 1.00 70.02 C ATOM 122 C GLY A 8 -5.406 8.884 -4.972 1.00 25.21 C ATOM 123 O GLY A 8 -4.338 9.494 -4.917 1.00 31.44 O ATOM 0 H GLY A 8 -6.012 7.194 -3.039 1.00 43.21 H new ATOM 0 HA2 GLY A 8 -7.442 8.896 -4.315 1.00 70.02 H new ATOM 0 HA3 GLY A 8 -6.426 10.085 -3.525 1.00 70.02 H new ATOM 127 N ALA A 9 -5.711 8.048 -5.959 1.00 21.32 N ATOM 128 CA ALA A 9 -4.789 7.795 -7.059 1.00 4.21 C ATOM 129 C ALA A 9 -4.270 9.101 -7.651 1.00 5.11 C ATOM 130 O ALA A 9 -5.046 10.005 -7.962 1.00 23.12 O ATOM 131 CB ALA A 9 -5.466 6.959 -8.134 1.00 71.41 C ATOM 0 H ALA A 9 -6.590 7.534 -6.019 1.00 21.32 H new ATOM 0 HA ALA A 9 -3.937 7.240 -6.666 1.00 4.21 H new ATOM 0 HB1 ALA A 9 -4.765 6.778 -8.949 1.00 71.41 H new ATOM 0 HB2 ALA A 9 -5.782 6.006 -7.709 1.00 71.41 H new ATOM 0 HB3 ALA A 9 -6.337 7.493 -8.516 1.00 71.41 H new ATOM 137 N TYR A 10 -2.953 9.194 -7.803 1.00 73.04 N ATOM 138 CA TYR A 10 -2.330 10.391 -8.355 1.00 54.23 C ATOM 139 C TYR A 10 -1.292 10.027 -9.412 1.00 4.33 C ATOM 140 O TYR A 10 -0.419 10.831 -9.743 1.00 70.10 O ATOM 141 CB TYR A 10 -1.676 11.211 -7.242 1.00 31.33 C ATOM 142 CG TYR A 10 -1.409 10.417 -5.983 1.00 24.21 C ATOM 143 CD1 TYR A 10 -0.943 9.109 -6.049 1.00 1.32 C ATOM 144 CD2 TYR A 10 -1.622 10.973 -4.728 1.00 54.51 C ATOM 145 CE1 TYR A 10 -0.698 8.380 -4.901 1.00 62.35 C ATOM 146 CE2 TYR A 10 -1.379 10.252 -3.576 1.00 4.04 C ATOM 147 CZ TYR A 10 -0.917 8.956 -3.667 1.00 64.44 C ATOM 148 OH TYR A 10 -0.674 8.233 -2.522 1.00 1.13 O ATOM 0 H TYR A 10 -2.297 8.455 -7.552 1.00 73.04 H new ATOM 0 HA TYR A 10 -3.109 10.990 -8.828 1.00 54.23 H new ATOM 0 HB2 TYR A 10 -0.735 11.621 -7.609 1.00 31.33 H new ATOM 0 HB3 TYR A 10 -2.319 12.057 -6.999 1.00 31.33 H new ATOM 0 HD1 TYR A 10 -0.770 8.655 -7.013 1.00 1.32 H new ATOM 0 HD2 TYR A 10 -1.984 11.988 -4.652 1.00 54.51 H new ATOM 0 HE1 TYR A 10 -0.337 7.364 -4.970 1.00 62.35 H new ATOM 0 HE2 TYR A 10 -1.550 10.701 -2.609 1.00 4.04 H new ATOM 0 HH TYR A 10 -1.476 7.725 -2.279 1.00 1.13 H new ATOM 158 N CYS A 11 -1.393 8.811 -9.937 1.00 2.50 N ATOM 159 CA CYS A 11 -0.463 8.339 -10.956 1.00 44.14 C ATOM 160 C CYS A 11 -1.213 7.771 -12.156 1.00 55.44 C ATOM 161 O CYS A 11 -1.667 8.515 -13.027 1.00 33.14 O ATOM 162 CB CYS A 11 0.469 7.276 -10.373 1.00 21.11 C ATOM 163 SG CYS A 11 1.805 7.944 -9.354 1.00 11.12 S ATOM 0 H CYS A 11 -2.109 8.134 -9.674 1.00 2.50 H new ATOM 0 HA CYS A 11 0.131 9.189 -11.291 1.00 44.14 H new ATOM 0 HB2 CYS A 11 -0.119 6.582 -9.772 1.00 21.11 H new ATOM 0 HB3 CYS A 11 0.903 6.701 -11.191 1.00 21.11 H new ATOM 0 HG CYS A 11 2.537 6.968 -8.905 1.00 11.12 H new ATOM 169 N PHE A 12 -1.339 6.449 -12.197 1.00 54.15 N ATOM 170 CA PHE A 12 -2.033 5.781 -13.292 1.00 61.24 C ATOM 171 C PHE A 12 -3.397 6.417 -13.541 1.00 53.20 C ATOM 172 O PHE A 12 -3.993 6.239 -14.604 1.00 62.03 O ATOM 173 CB PHE A 12 -2.201 4.291 -12.984 1.00 41.54 C ATOM 174 CG PHE A 12 -3.212 4.012 -11.910 1.00 33.11 C ATOM 175 CD1 PHE A 12 -3.228 4.759 -10.743 1.00 65.20 C ATOM 176 CD2 PHE A 12 -4.148 3.002 -12.066 1.00 64.45 C ATOM 177 CE1 PHE A 12 -4.157 4.504 -9.752 1.00 52.43 C ATOM 178 CE2 PHE A 12 -5.080 2.743 -11.080 1.00 21.15 C ATOM 179 CZ PHE A 12 -5.084 3.494 -9.921 1.00 0.35 C ATOM 0 H PHE A 12 -0.970 5.819 -11.485 1.00 54.15 H new ATOM 0 HA PHE A 12 -1.430 5.893 -14.193 1.00 61.24 H new ATOM 0 HB2 PHE A 12 -2.497 3.771 -13.895 1.00 41.54 H new ATOM 0 HB3 PHE A 12 -1.238 3.880 -12.681 1.00 41.54 H new ATOM 0 HD1 PHE A 12 -2.506 5.550 -10.606 1.00 65.20 H new ATOM 0 HD2 PHE A 12 -4.149 2.410 -12.969 1.00 64.45 H new ATOM 0 HE1 PHE A 12 -4.158 5.093 -8.847 1.00 52.43 H new ATOM 0 HE2 PHE A 12 -5.805 1.954 -11.215 1.00 21.15 H new ATOM 0 HZ PHE A 12 -5.811 3.292 -9.148 1.00 0.35 H new ATOM 189 N CYS A 13 -3.886 7.159 -12.553 1.00 71.23 N ATOM 190 CA CYS A 13 -5.181 7.821 -12.663 1.00 40.22 C ATOM 191 C CYS A 13 -5.008 9.318 -12.898 1.00 43.21 C ATOM 192 O CYS A 13 -5.943 10.004 -13.312 1.00 4.21 O ATOM 193 CB CYS A 13 -6.008 7.583 -11.399 1.00 3.42 C ATOM 194 SG CYS A 13 -6.802 5.961 -11.331 1.00 33.42 S ATOM 0 H CYS A 13 -3.405 7.317 -11.667 1.00 71.23 H new ATOM 0 HA CYS A 13 -5.707 7.396 -13.518 1.00 40.22 H new ATOM 0 HB2 CYS A 13 -5.362 7.696 -10.528 1.00 3.42 H new ATOM 0 HB3 CYS A 13 -6.775 8.354 -11.329 1.00 3.42 H new ATOM 0 HG CYS A 13 -5.968 5.089 -10.847 1.00 33.42 H new ATOM 200 N ASP A 14 -3.807 9.819 -12.630 1.00 22.43 N ATOM 201 CA ASP A 14 -3.511 11.235 -12.811 1.00 64.01 C ATOM 202 C ASP A 14 -2.318 11.426 -13.743 1.00 21.31 C ATOM 203 O ASP A 14 -2.399 12.158 -14.729 1.00 21.13 O ATOM 204 CB ASP A 14 -3.230 11.896 -11.461 1.00 4.22 C ATOM 205 CG ASP A 14 -4.371 12.781 -11.001 1.00 11.41 C ATOM 206 OD1 ASP A 14 -4.716 13.733 -11.732 1.00 51.33 O ATOM 207 OD2 ASP A 14 -4.920 12.522 -9.910 1.00 72.20 O ATOM 0 H ASP A 14 -3.022 9.265 -12.286 1.00 22.43 H new ATOM 0 HA ASP A 14 -4.382 11.708 -13.264 1.00 64.01 H new ATOM 0 HB2 ASP A 14 -3.048 11.124 -10.713 1.00 4.22 H new ATOM 0 HB3 ASP A 14 -2.319 12.491 -11.533 1.00 4.22 H new ATOM 212 N ALA A 15 -1.211 10.763 -13.423 1.00 34.22 N ATOM 213 CA ALA A 15 -0.003 10.859 -14.232 1.00 24.35 C ATOM 214 C ALA A 15 -0.338 10.887 -15.719 1.00 22.21 C ATOM 215 O ALA A 15 0.235 11.667 -16.478 1.00 51.33 O ATOM 216 CB ALA A 15 0.933 9.700 -13.921 1.00 62.23 C ATOM 0 H ALA A 15 -1.127 10.154 -12.609 1.00 34.22 H new ATOM 0 HA ALA A 15 0.498 11.794 -13.983 1.00 24.35 H new ATOM 0 HB1 ALA A 15 1.832 9.784 -14.532 1.00 62.23 H new ATOM 0 HB2 ALA A 15 1.208 9.727 -12.867 1.00 62.23 H new ATOM 0 HB3 ALA A 15 0.431 8.758 -14.141 1.00 62.23 H new ATOM 222 N GLU A 16 -1.268 10.030 -16.127 1.00 74.24 N ATOM 223 CA GLU A 16 -1.678 9.957 -17.525 1.00 63.40 C ATOM 224 C GLU A 16 -3.076 10.538 -17.714 1.00 31.45 C ATOM 225 O GLU A 16 -3.444 10.955 -18.811 1.00 25.30 O ATOM 226 CB GLU A 16 -1.646 8.507 -18.014 1.00 24.03 C ATOM 227 CG GLU A 16 -1.370 8.372 -19.502 1.00 1.31 C ATOM 228 CD GLU A 16 -1.768 7.015 -20.048 1.00 40.15 C ATOM 229 OE1 GLU A 16 -2.051 6.109 -19.237 1.00 2.03 O ATOM 230 OE2 GLU A 16 -1.797 6.859 -21.287 1.00 25.31 O ATOM 0 H GLU A 16 -1.752 9.377 -15.510 1.00 74.24 H new ATOM 0 HA GLU A 16 -0.976 10.547 -18.114 1.00 63.40 H new ATOM 0 HB2 GLU A 16 -0.881 7.963 -17.460 1.00 24.03 H new ATOM 0 HB3 GLU A 16 -2.601 8.034 -17.786 1.00 24.03 H new ATOM 0 HG2 GLU A 16 -1.912 9.149 -20.040 1.00 1.31 H new ATOM 0 HG3 GLU A 16 -0.309 8.537 -19.687 1.00 1.31 H new