USER MOD reduce.3.24.130724 H: found=0, std=0, add=115, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 113 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 ARG N :NH3+ -113:sc= 0.105 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.00251 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 ASN : amide:sc= -0.021 K(o=-0.021,f=-0.81) USER MOD Single : A 10 THR OG1 : rot 180:sc= -1.33 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -0.383 0.926 -7.064 1.00 0.00 N ATOM 2 CA ARG A 1 -0.151 1.630 -5.815 1.00 0.00 C ATOM 3 C ARG A 1 -0.205 0.653 -4.638 1.00 0.00 C ATOM 4 O ARG A 1 -0.629 -0.490 -4.794 1.00 0.00 O ATOM 5 CB ARG A 1 -1.191 2.732 -5.602 1.00 0.00 C ATOM 6 CG ARG A 1 -0.744 4.040 -6.259 1.00 0.00 C ATOM 7 CD ARG A 1 -0.893 5.217 -5.294 1.00 0.00 C ATOM 8 NE ARG A 1 -2.232 5.830 -5.445 1.00 0.00 N ATOM 9 CZ ARG A 1 -2.810 6.608 -4.520 1.00 0.00 C ATOM 10 NH1 ARG A 1 -2.170 6.875 -3.374 1.00 0.00 N ATOM 11 NH2 ARG A 1 -4.028 7.121 -4.742 1.00 0.00 N ATOM 0 H1 ARG A 1 0.485 0.939 -7.637 1.00 0.00 H new ATOM 0 H2 ARG A 1 -0.650 -0.059 -6.863 1.00 0.00 H new ATOM 0 H3 ARG A 1 -1.151 1.393 -7.588 1.00 0.00 H new ATOM 0 HA ARG A 1 0.838 2.085 -5.870 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -2.148 2.420 -6.019 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -1.345 2.891 -4.535 1.00 0.00 H new ATOM 0 HG2 ARG A 1 0.295 3.955 -6.577 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -1.337 4.222 -7.155 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -0.754 4.876 -4.268 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -0.120 5.960 -5.491 1.00 0.00 H new ATOM 0 HE ARG A 1 -2.747 5.649 -6.307 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -1.242 6.486 -3.205 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -2.610 7.467 -2.670 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -4.515 6.919 -5.615 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -4.468 7.713 -4.038 1.00 0.00 H new ATOM 25 N GLY A 2 0.231 1.141 -3.486 1.00 0.00 N ATOM 26 CA GLY A 2 0.237 0.327 -2.282 1.00 0.00 C ATOM 27 C GLY A 2 -1.014 -0.551 -2.208 1.00 0.00 C ATOM 28 O GLY A 2 -2.095 -0.071 -1.870 1.00 0.00 O ATOM 0 H GLY A 2 0.583 2.090 -3.361 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.128 -0.301 -2.268 1.00 0.00 H new ATOM 0 HA3 GLY A 2 0.287 0.971 -1.404 1.00 0.00 H new ATOM 32 N LYS A 3 -0.825 -1.823 -2.528 1.00 0.00 N ATOM 33 CA LYS A 3 -1.924 -2.772 -2.502 1.00 0.00 C ATOM 34 C LYS A 3 -1.432 -4.099 -1.922 1.00 0.00 C ATOM 35 O LYS A 3 -0.356 -4.577 -2.279 1.00 0.00 O ATOM 36 CB LYS A 3 -2.552 -2.904 -3.891 1.00 0.00 C ATOM 37 CG LYS A 3 -4.002 -3.382 -3.796 1.00 0.00 C ATOM 38 CD LYS A 3 -4.719 -3.232 -5.137 1.00 0.00 C ATOM 39 CE LYS A 3 -4.228 -4.275 -6.144 1.00 0.00 C ATOM 40 NZ LYS A 3 -3.416 -3.633 -7.201 1.00 0.00 N ATOM 0 H LYS A 3 0.073 -2.218 -2.807 1.00 0.00 H new ATOM 0 HA LYS A 3 -2.721 -2.414 -1.850 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -2.516 -1.942 -4.403 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -1.973 -3.606 -4.490 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -4.024 -4.426 -3.483 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -4.528 -2.809 -3.033 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -5.794 -3.340 -4.992 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -4.549 -2.231 -5.534 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -3.635 -5.033 -5.632 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -5.080 -4.786 -6.592 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -3.091 -4.355 -7.876 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -3.993 -2.927 -7.701 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -2.593 -3.166 -6.771 1.00 0.00 H new ATOM 54 N TRP A 4 -2.244 -4.659 -1.036 1.00 0.00 N ATOM 55 CA TRP A 4 -1.905 -5.922 -0.403 1.00 0.00 C ATOM 56 C TRP A 4 -3.111 -6.854 -0.532 1.00 0.00 C ATOM 57 O TRP A 4 -4.239 -6.459 -0.239 1.00 0.00 O ATOM 58 CB TRP A 4 -1.466 -5.707 1.047 1.00 0.00 C ATOM 59 CG TRP A 4 -1.840 -4.336 1.614 1.00 0.00 C ATOM 60 CD1 TRP A 4 -1.403 -3.133 1.218 1.00 0.00 C ATOM 61 CD2 TRP A 4 -2.750 -4.075 2.703 1.00 0.00 C ATOM 62 NE1 TRP A 4 -1.963 -2.119 1.968 1.00 0.00 N ATOM 63 CE2 TRP A 4 -2.808 -2.711 2.901 1.00 0.00 C ATOM 64 CE3 TRP A 4 -3.500 -4.962 3.494 1.00 0.00 C ATOM 65 CZ2 TRP A 4 -3.603 -2.112 3.885 1.00 0.00 C ATOM 66 CZ3 TRP A 4 -4.289 -4.348 4.475 1.00 0.00 C ATOM 67 CH2 TRP A 4 -4.358 -2.976 4.686 1.00 0.00 C ATOM 0 H TRP A 4 -3.136 -4.261 -0.742 1.00 0.00 H new ATOM 0 HA TRP A 4 -1.053 -6.387 -0.899 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -1.914 -6.481 1.670 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -0.385 -5.833 1.111 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -0.701 -2.976 0.413 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -1.789 -1.120 1.858 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -3.470 -6.033 3.356 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -3.632 -1.041 4.019 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -4.885 -4.985 5.112 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -4.992 -2.578 5.465 1.00 0.00 H new ATOM 78 N THR A 5 -2.833 -8.073 -0.970 1.00 0.00 N ATOM 79 CA THR A 5 -3.881 -9.064 -1.141 1.00 0.00 C ATOM 80 C THR A 5 -3.588 -10.302 -0.290 1.00 0.00 C ATOM 81 O THR A 5 -2.520 -10.900 -0.406 1.00 0.00 O ATOM 82 CB THR A 5 -4.005 -9.369 -2.635 1.00 0.00 C ATOM 83 OG1 THR A 5 -2.754 -8.956 -3.178 1.00 0.00 O ATOM 84 CG2 THR A 5 -5.029 -8.470 -3.332 1.00 0.00 C ATOM 0 H THR A 5 -1.896 -8.397 -1.212 1.00 0.00 H new ATOM 0 HA THR A 5 -4.842 -8.687 -0.791 1.00 0.00 H new ATOM 0 HB THR A 5 -4.286 -10.413 -2.771 1.00 0.00 H new ATOM 0 HG1 THR A 5 -2.747 -9.120 -4.144 1.00 0.00 H new ATOM 0 HG21 THR A 5 -5.079 -8.727 -4.390 1.00 0.00 H new ATOM 0 HG22 THR A 5 -6.009 -8.614 -2.877 1.00 0.00 H new ATOM 0 HG23 THR A 5 -4.730 -7.427 -3.226 1.00 0.00 H new ATOM 92 N TYR A 6 -4.556 -10.650 0.545 1.00 0.00 N ATOM 93 CA TYR A 6 -4.415 -11.805 1.414 1.00 0.00 C ATOM 94 C TYR A 6 -5.691 -12.651 1.414 1.00 0.00 C ATOM 95 O TYR A 6 -6.753 -12.178 1.817 1.00 0.00 O ATOM 96 CB TYR A 6 -4.186 -11.250 2.821 1.00 0.00 C ATOM 97 CG TYR A 6 -4.600 -12.205 3.942 1.00 0.00 C ATOM 98 CD1 TYR A 6 -3.908 -13.382 4.137 1.00 0.00 C ATOM 99 CD2 TYR A 6 -5.666 -11.887 4.759 1.00 0.00 C ATOM 100 CE1 TYR A 6 -4.296 -14.281 5.192 1.00 0.00 C ATOM 101 CE2 TYR A 6 -6.055 -12.787 5.815 1.00 0.00 C ATOM 102 CZ TYR A 6 -5.352 -13.939 5.979 1.00 0.00 C ATOM 103 OH TYR A 6 -5.720 -14.788 6.976 1.00 0.00 O ATOM 0 H TYR A 6 -5.441 -10.152 0.638 1.00 0.00 H new ATOM 0 HA TYR A 6 -3.596 -12.440 1.077 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -3.130 -11.006 2.937 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -4.742 -10.318 2.928 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -3.074 -13.629 3.497 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -6.208 -10.965 4.607 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -3.762 -15.205 5.355 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -6.887 -12.551 6.462 1.00 0.00 H new ATOM 0 HH TYR A 6 -6.488 -14.414 7.457 1.00 0.00 H new ATOM 113 N ASN A 7 -5.544 -13.885 0.958 1.00 0.00 N ATOM 114 CA ASN A 7 -6.671 -14.801 0.900 1.00 0.00 C ATOM 115 C ASN A 7 -7.636 -14.347 -0.198 1.00 0.00 C ATOM 116 O ASN A 7 -8.807 -14.722 -0.195 1.00 0.00 O ATOM 117 CB ASN A 7 -7.437 -14.816 2.224 1.00 0.00 C ATOM 118 CG ASN A 7 -8.091 -16.178 2.464 1.00 0.00 C ATOM 119 OD1 ASN A 7 -8.289 -16.969 1.555 1.00 0.00 O ATOM 120 ND2 ASN A 7 -8.414 -16.407 3.734 1.00 0.00 N ATOM 0 H ASN A 7 -4.661 -14.273 0.625 1.00 0.00 H new ATOM 0 HA ASN A 7 -6.284 -15.799 0.695 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -6.757 -14.586 3.044 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -8.201 -14.038 2.215 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -8.856 -17.288 3.997 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -8.220 -15.702 4.445 1.00 0.00 H new ATOM 127 N GLY A 8 -7.107 -13.545 -1.111 1.00 0.00 N ATOM 128 CA GLY A 8 -7.906 -13.036 -2.212 1.00 0.00 C ATOM 129 C GLY A 8 -8.564 -11.705 -1.843 1.00 0.00 C ATOM 130 O GLY A 8 -9.309 -11.135 -2.639 1.00 0.00 O ATOM 0 H GLY A 8 -6.135 -13.236 -1.110 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.276 -12.903 -3.092 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -8.673 -13.764 -2.476 1.00 0.00 H new ATOM 134 N ILE A 9 -8.265 -11.249 -0.636 1.00 0.00 N ATOM 135 CA ILE A 9 -8.819 -9.996 -0.152 1.00 0.00 C ATOM 136 C ILE A 9 -7.842 -8.859 -0.458 1.00 0.00 C ATOM 137 O ILE A 9 -6.783 -8.763 0.160 1.00 0.00 O ATOM 138 CB ILE A 9 -9.185 -10.109 1.330 1.00 0.00 C ATOM 139 CG1 ILE A 9 -10.094 -11.315 1.579 1.00 0.00 C ATOM 140 CG2 ILE A 9 -9.806 -8.807 1.842 1.00 0.00 C ATOM 141 CD1 ILE A 9 -11.303 -11.292 0.643 1.00 0.00 C ATOM 0 H ILE A 9 -7.647 -11.724 0.021 1.00 0.00 H new ATOM 0 HA ILE A 9 -9.750 -9.766 -0.671 1.00 0.00 H new ATOM 0 HB ILE A 9 -8.269 -10.273 1.897 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -9.531 -12.236 1.429 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -10.432 -11.313 2.615 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -10.057 -8.914 2.897 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -9.094 -7.991 1.719 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -10.710 -8.587 1.275 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -11.933 -12.160 0.841 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -11.877 -10.381 0.812 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -10.962 -11.319 -0.392 1.00 0.00 H new ATOM 153 N THR A 10 -8.233 -8.027 -1.412 1.00 0.00 N ATOM 154 CA THR A 10 -7.404 -6.901 -1.808 1.00 0.00 C ATOM 155 C THR A 10 -7.537 -5.759 -0.798 1.00 0.00 C ATOM 156 O THR A 10 -8.646 -5.404 -0.400 1.00 0.00 O ATOM 157 CB THR A 10 -7.797 -6.501 -3.232 1.00 0.00 C ATOM 158 OG1 THR A 10 -7.720 -7.719 -3.967 1.00 0.00 O ATOM 159 CG2 THR A 10 -6.755 -5.599 -3.896 1.00 0.00 C ATOM 0 H THR A 10 -9.112 -8.110 -1.922 1.00 0.00 H new ATOM 0 HA THR A 10 -6.348 -7.170 -1.810 1.00 0.00 H new ATOM 0 HB THR A 10 -8.760 -5.990 -3.213 1.00 0.00 H new ATOM 0 HG1 THR A 10 -7.961 -7.553 -4.902 1.00 0.00 H new ATOM 0 HG21 THR A 10 -7.083 -5.345 -4.904 1.00 0.00 H new ATOM 0 HG22 THR A 10 -6.638 -4.686 -3.312 1.00 0.00 H new ATOM 0 HG23 THR A 10 -5.800 -6.122 -3.946 1.00 0.00 H new ATOM 167 N TYR A 11 -6.392 -5.216 -0.412 1.00 0.00 N ATOM 168 CA TYR A 11 -6.367 -4.121 0.543 1.00 0.00 C ATOM 169 C TYR A 11 -5.409 -3.018 0.089 1.00 0.00 C ATOM 170 O TYR A 11 -4.196 -3.136 0.258 1.00 0.00 O ATOM 171 CB TYR A 11 -5.853 -4.719 1.854 1.00 0.00 C ATOM 172 CG TYR A 11 -6.942 -5.367 2.712 1.00 0.00 C ATOM 173 CD1 TYR A 11 -8.147 -4.723 2.901 1.00 0.00 C ATOM 174 CD2 TYR A 11 -6.718 -6.597 3.296 1.00 0.00 C ATOM 175 CE1 TYR A 11 -9.171 -5.333 3.708 1.00 0.00 C ATOM 176 CE2 TYR A 11 -7.743 -7.208 4.104 1.00 0.00 C ATOM 177 CZ TYR A 11 -8.919 -6.545 4.269 1.00 0.00 C ATOM 178 OH TYR A 11 -9.886 -7.122 5.032 1.00 0.00 O ATOM 0 H TYR A 11 -5.474 -5.514 -0.743 1.00 0.00 H new ATOM 0 HA TYR A 11 -7.357 -3.677 0.645 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -5.092 -5.465 1.627 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -5.367 -3.934 2.434 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -8.322 -3.761 2.443 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -5.775 -7.102 3.148 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -10.118 -4.839 3.864 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -7.581 -8.170 4.568 1.00 0.00 H new ATOM 0 HH TYR A 11 -9.567 -7.986 5.367 1.00 0.00 H new ATOM 188 N GLU A 12 -5.990 -1.971 -0.479 1.00 0.00 N ATOM 189 CA GLU A 12 -5.203 -0.848 -0.958 1.00 0.00 C ATOM 190 C GLU A 12 -4.995 0.172 0.164 1.00 0.00 C ATOM 191 O GLU A 12 -5.709 1.170 0.239 1.00 0.00 O ATOM 192 CB GLU A 12 -5.862 -0.197 -2.176 1.00 0.00 C ATOM 193 CG GLU A 12 -4.975 -0.331 -3.416 1.00 0.00 C ATOM 194 CD GLU A 12 -4.970 0.966 -4.229 1.00 0.00 C ATOM 195 OE1 GLU A 12 -4.307 1.921 -3.770 1.00 0.00 O ATOM 196 OE2 GLU A 12 -5.631 0.972 -5.290 1.00 0.00 O ATOM 0 H GLU A 12 -6.996 -1.877 -0.618 1.00 0.00 H new ATOM 0 HA GLU A 12 -4.227 -1.220 -1.269 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -6.829 -0.664 -2.364 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -6.051 0.857 -1.972 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -3.957 -0.579 -3.115 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -5.333 -1.152 -4.037 1.00 0.00 H new ATOM 203 N GLY A 13 -4.013 -0.114 1.005 1.00 0.00 N ATOM 204 CA GLY A 13 -3.701 0.765 2.119 1.00 0.00 C ATOM 205 C GLY A 13 -3.489 2.202 1.639 1.00 0.00 C ATOM 206 O GLY A 13 -4.258 3.098 1.988 1.00 0.00 O ATOM 0 H GLY A 13 -3.422 -0.943 0.938 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -4.511 0.737 2.848 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -2.804 0.411 2.626 1.00 0.00 H new ATOM 210 N ARG A 14 -2.442 2.379 0.847 1.00 0.00 N ATOM 211 CA ARG A 14 -2.118 3.692 0.316 1.00 0.00 C ATOM 212 C ARG A 14 -3.271 4.217 -0.541 1.00 0.00 C ATOM 213 O ARG A 14 -3.177 5.297 -1.122 1.00 0.00 O ATOM 214 CB ARG A 14 -0.843 3.646 -0.528 1.00 0.00 C ATOM 215 CG ARG A 14 -0.096 4.979 -0.465 1.00 0.00 C ATOM 216 CD ARG A 14 1.123 4.968 -1.391 1.00 0.00 C ATOM 217 NE ARG A 14 2.298 5.530 -0.687 1.00 0.00 N ATOM 218 CZ ARG A 14 2.957 4.901 0.295 1.00 0.00 C ATOM 219 NH1 ARG A 14 2.561 3.686 0.696 1.00 0.00 N ATOM 220 NH2 ARG A 14 4.013 5.488 0.876 1.00 0.00 N ATOM 0 H ARG A 14 -1.807 1.634 0.560 1.00 0.00 H new ATOM 0 HA ARG A 14 -1.956 4.361 1.161 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -0.195 2.845 -0.172 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -1.096 3.415 -1.563 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -0.767 5.790 -0.750 1.00 0.00 H new ATOM 0 HG3 ARG A 14 0.222 5.174 0.559 1.00 0.00 H new ATOM 0 HD2 ARG A 14 1.335 3.949 -1.714 1.00 0.00 H new ATOM 0 HD3 ARG A 14 0.914 5.550 -2.289 1.00 0.00 H new ATOM 0 HE ARG A 14 2.626 6.454 -0.967 1.00 0.00 H new ATOM 0 HH11 ARG A 14 1.758 3.240 0.254 1.00 0.00 H new ATOM 0 HH12 ARG A 14 3.063 3.207 1.444 1.00 0.00 H new ATOM 0 HH21 ARG A 14 4.314 6.413 0.570 1.00 0.00 H new ATOM 0 HH22 ARG A 14 4.515 5.009 1.624 1.00 0.00 H new TER 234 ARG A 14