USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 124 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 GLU N :NH3+ -174:sc= 0 (180deg=-0.0245) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=-0.24) USER MOD Single : A 6 LYS NZ :NH3+ 166:sc=-0.00546 (180deg=-0.276) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -4.816 -9.775 5.844 1.00 1.00 N ATOM 2 CA GLU A 1 -4.442 -10.084 4.434 1.00 1.00 C ATOM 3 C GLU A 1 -4.294 -8.784 3.654 1.00 1.00 C ATOM 4 O GLU A 1 -3.312 -8.581 2.940 1.00 1.00 O ATOM 5 CB GLU A 1 -5.528 -10.954 3.801 1.00 1.00 C ATOM 6 CG GLU A 1 -5.111 -11.350 2.384 1.00 1.00 C ATOM 7 CD GLU A 1 -6.163 -12.266 1.769 1.00 1.00 C ATOM 8 OE1 GLU A 1 -6.995 -12.762 2.510 1.00 1.00 O ATOM 9 OE2 GLU A 1 -6.120 -12.460 0.564 1.00 1.00 O ATOM 0 H1 GLU A 1 -4.818 -10.652 6.403 1.00 1.00 H new ATOM 0 H2 GLU A 1 -4.127 -9.109 6.248 1.00 1.00 H new ATOM 0 H3 GLU A 1 -5.764 -9.348 5.866 1.00 1.00 H new ATOM 0 HA GLU A 1 -3.495 -10.623 4.413 1.00 1.00 H new ATOM 0 HB2 GLU A 1 -5.691 -11.846 4.405 1.00 1.00 H new ATOM 0 HB3 GLU A 1 -6.473 -10.411 3.774 1.00 1.00 H new ATOM 0 HG2 GLU A 1 -4.989 -10.458 1.769 1.00 1.00 H new ATOM 0 HG3 GLU A 1 -4.146 -11.855 2.408 1.00 1.00 H new ATOM 18 N LEU A 2 -5.281 -7.906 3.793 1.00 1.00 N ATOM 19 CA LEU A 2 -5.260 -6.626 3.098 1.00 1.00 C ATOM 20 C LEU A 2 -4.286 -5.670 3.780 1.00 1.00 C ATOM 21 O LEU A 2 -4.086 -5.735 4.994 1.00 1.00 O ATOM 22 CB LEU A 2 -6.665 -6.019 3.104 1.00 1.00 C ATOM 23 CG LEU A 2 -7.646 -6.970 2.403 1.00 1.00 C ATOM 24 CD1 LEU A 2 -9.077 -6.483 2.645 1.00 1.00 C ATOM 25 CD2 LEU A 2 -7.371 -7.006 0.888 1.00 1.00 C ATOM 0 H LEU A 2 -6.102 -8.057 4.379 1.00 1.00 H new ATOM 0 HA LEU A 2 -4.934 -6.786 2.070 1.00 1.00 H new ATOM 0 HB2 LEU A 2 -6.989 -5.839 4.129 1.00 1.00 H new ATOM 0 HB3 LEU A 2 -6.656 -5.054 2.598 1.00 1.00 H new ATOM 0 HG LEU A 2 -7.517 -7.974 2.808 1.00 1.00 H new ATOM 0 HD11 LEU A 2 -9.778 -7.154 2.150 1.00 1.00 H new ATOM 0 HD12 LEU A 2 -9.281 -6.471 3.716 1.00 1.00 H new ATOM 0 HD13 LEU A 2 -9.192 -5.477 2.242 1.00 1.00 H new ATOM 0 HD21 LEU A 2 -8.075 -7.685 0.406 1.00 1.00 H new ATOM 0 HD22 LEU A 2 -7.490 -6.005 0.473 1.00 1.00 H new ATOM 0 HD23 LEU A 2 -6.353 -7.354 0.711 1.00 1.00 H new ATOM 37 N TYR A 3 -3.678 -4.786 2.996 1.00 1.00 N ATOM 38 CA TYR A 3 -2.724 -3.829 3.544 1.00 1.00 C ATOM 39 C TYR A 3 -3.394 -2.914 4.563 1.00 1.00 C ATOM 40 O TYR A 3 -4.281 -2.131 4.227 1.00 1.00 O ATOM 41 CB TYR A 3 -2.118 -2.987 2.418 1.00 1.00 C ATOM 42 CG TYR A 3 -1.174 -3.835 1.600 1.00 1.00 C ATOM 43 CD1 TYR A 3 0.167 -3.952 1.982 1.00 1.00 C ATOM 44 CD2 TYR A 3 -1.638 -4.503 0.461 1.00 1.00 C ATOM 45 CE1 TYR A 3 1.046 -4.737 1.224 1.00 1.00 C ATOM 46 CE2 TYR A 3 -0.760 -5.288 -0.297 1.00 1.00 C ATOM 47 CZ TYR A 3 0.582 -5.405 0.085 1.00 1.00 C ATOM 48 OH TYR A 3 1.447 -6.178 -0.661 1.00 1.00 O ATOM 0 H TYR A 3 -3.827 -4.712 1.990 1.00 1.00 H new ATOM 0 HA TYR A 3 -1.934 -4.388 4.045 1.00 1.00 H new ATOM 0 HB2 TYR A 3 -2.909 -2.590 1.782 1.00 1.00 H new ATOM 0 HB3 TYR A 3 -1.585 -2.133 2.836 1.00 1.00 H new ATOM 0 HD1 TYR A 3 0.525 -3.437 2.861 1.00 1.00 H new ATOM 0 HD2 TYR A 3 -2.673 -4.413 0.167 1.00 1.00 H new ATOM 0 HE1 TYR A 3 2.081 -4.827 1.519 1.00 1.00 H new ATOM 0 HE2 TYR A 3 -1.118 -5.803 -1.176 1.00 1.00 H new ATOM 0 HH TYR A 3 0.964 -6.573 -1.417 1.00 1.00 H new ATOM 58 N GLU A 4 -2.951 -3.021 5.812 1.00 1.00 N ATOM 59 CA GLU A 4 -3.496 -2.202 6.890 1.00 1.00 C ATOM 60 C GLU A 4 -3.113 -0.738 6.697 1.00 1.00 C ATOM 61 O GLU A 4 -3.912 0.162 6.957 1.00 1.00 O ATOM 62 CB GLU A 4 -2.959 -2.703 8.233 1.00 1.00 C ATOM 63 CG GLU A 4 -3.515 -4.100 8.524 1.00 1.00 C ATOM 64 CD GLU A 4 -5.021 -4.031 8.751 1.00 1.00 C ATOM 65 OE1 GLU A 4 -5.501 -2.958 9.079 1.00 1.00 O ATOM 66 OE2 GLU A 4 -5.673 -5.050 8.596 1.00 1.00 O ATOM 0 H GLU A 4 -2.217 -3.666 6.103 1.00 1.00 H new ATOM 0 HA GLU A 4 -4.583 -2.281 6.876 1.00 1.00 H new ATOM 0 HB2 GLU A 4 -1.870 -2.732 8.212 1.00 1.00 H new ATOM 0 HB3 GLU A 4 -3.244 -2.015 9.029 1.00 1.00 H new ATOM 0 HG2 GLU A 4 -3.296 -4.767 7.691 1.00 1.00 H new ATOM 0 HG3 GLU A 4 -3.026 -4.518 9.404 1.00 1.00 H new ATOM 73 N ASN A 5 -1.882 -0.508 6.246 1.00 1.00 N ATOM 74 CA ASN A 5 -1.389 0.852 6.021 1.00 1.00 C ATOM 75 C ASN A 5 -0.446 0.886 4.823 1.00 1.00 C ATOM 76 O ASN A 5 0.427 0.029 4.685 1.00 1.00 O ATOM 77 CB ASN A 5 -0.650 1.347 7.266 1.00 1.00 C ATOM 78 CG ASN A 5 -0.165 2.777 7.052 1.00 1.00 C ATOM 79 OD1 ASN A 5 1.033 3.010 6.894 1.00 1.00 O ATOM 80 ND2 ASN A 5 -1.029 3.755 7.036 1.00 1.00 N ATOM 0 H ASN A 5 -1.208 -1.242 6.029 1.00 1.00 H new ATOM 0 HA ASN A 5 -2.241 1.502 5.819 1.00 1.00 H new ATOM 0 HB2 ASN A 5 -1.311 1.304 8.132 1.00 1.00 H new ATOM 0 HB3 ASN A 5 0.197 0.695 7.479 1.00 1.00 H new ATOM 0 HD21 ASN A 5 -0.712 4.714 6.892 1.00 1.00 H new ATOM 0 HD22 ASN A 5 -2.022 3.561 7.167 1.00 1.00 H new ATOM 87 N LYS A 6 -0.623 1.881 3.960 1.00 1.00 N ATOM 88 CA LYS A 6 0.227 2.012 2.782 1.00 1.00 C ATOM 89 C LYS A 6 1.617 2.486 3.191 1.00 1.00 C ATOM 90 O LYS A 6 1.759 3.186 4.193 1.00 1.00 O ATOM 91 CB LYS A 6 -0.374 3.034 1.815 1.00 1.00 C ATOM 92 CG LYS A 6 -1.635 2.456 1.171 1.00 1.00 C ATOM 93 CD LYS A 6 -2.432 3.580 0.506 1.00 1.00 C ATOM 94 CE LYS A 6 -3.528 2.979 -0.375 1.00 1.00 C ATOM 95 NZ LYS A 6 -4.452 2.168 0.468 1.00 1.00 N ATOM 0 H LYS A 6 -1.339 2.601 4.052 1.00 1.00 H new ATOM 0 HA LYS A 6 0.297 1.039 2.296 1.00 1.00 H new ATOM 0 HB2 LYS A 6 -0.615 3.954 2.347 1.00 1.00 H new ATOM 0 HB3 LYS A 6 0.353 3.292 1.045 1.00 1.00 H new ATOM 0 HG2 LYS A 6 -1.365 1.701 0.432 1.00 1.00 H new ATOM 0 HG3 LYS A 6 -2.246 1.960 1.925 1.00 1.00 H new ATOM 0 HD2 LYS A 6 -2.874 4.225 1.266 1.00 1.00 H new ATOM 0 HD3 LYS A 6 -1.769 4.203 -0.095 1.00 1.00 H new ATOM 0 HE2 LYS A 6 -4.080 3.772 -0.880 1.00 1.00 H new ATOM 0 HE3 LYS A 6 -3.085 2.355 -1.151 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 -5.317 1.957 -0.069 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 -3.986 1.278 0.737 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 -4.699 2.702 1.325 1.00 1.00 H new ATOM 109 N PRO A 7 2.640 2.162 2.439 1.00 1.00 N ATOM 110 CA PRO A 7 4.015 2.617 2.747 1.00 1.00 C ATOM 111 C PRO A 7 4.233 3.983 2.113 1.00 1.00 C ATOM 112 O PRO A 7 3.575 4.955 2.484 1.00 1.00 O ATOM 113 CB PRO A 7 4.864 1.543 2.083 1.00 1.00 C ATOM 114 CG PRO A 7 4.119 1.264 0.823 1.00 1.00 C ATOM 115 CD PRO A 7 2.631 1.336 1.207 1.00 1.00 C ATOM 0 HA PRO A 7 4.242 2.732 3.807 1.00 1.00 H new ATOM 0 HB2 PRO A 7 5.877 1.894 1.885 1.00 1.00 H new ATOM 0 HB3 PRO A 7 4.951 0.653 2.707 1.00 1.00 H new ATOM 0 HG2 PRO A 7 4.362 1.995 0.052 1.00 1.00 H new ATOM 0 HG3 PRO A 7 4.375 0.283 0.424 1.00 1.00 H new ATOM 0 HD2 PRO A 7 2.033 1.794 0.419 1.00 1.00 H new ATOM 0 HD3 PRO A 7 2.213 0.346 1.389 1.00 1.00 H new ATOM 123 N ARG A 8 5.106 4.048 1.115 1.00 1.00 N ATOM 124 CA ARG A 8 5.331 5.294 0.402 1.00 1.00 C ATOM 125 C ARG A 8 4.285 5.419 -0.691 1.00 1.00 C ATOM 126 O ARG A 8 3.100 5.582 -0.411 1.00 1.00 O ATOM 127 CB ARG A 8 6.748 5.328 -0.192 1.00 1.00 C ATOM 128 CG ARG A 8 7.792 5.537 0.921 1.00 1.00 C ATOM 129 CD ARG A 8 7.935 7.031 1.244 1.00 1.00 C ATOM 130 NE ARG A 8 8.981 7.234 2.246 1.00 1.00 N ATOM 131 CZ ARG A 8 8.702 7.252 3.549 1.00 1.00 C ATOM 132 NH1 ARG A 8 7.480 7.054 3.961 1.00 1.00 N ATOM 133 NH2 ARG A 8 9.653 7.465 4.416 1.00 1.00 N ATOM 0 H ARG A 8 5.663 3.260 0.785 1.00 1.00 H new ATOM 0 HA ARG A 8 5.244 6.135 1.090 1.00 1.00 H new ATOM 0 HB2 ARG A 8 6.951 4.396 -0.719 1.00 1.00 H new ATOM 0 HB3 ARG A 8 6.823 6.131 -0.925 1.00 1.00 H new ATOM 0 HG2 ARG A 8 7.493 4.991 1.816 1.00 1.00 H new ATOM 0 HG3 ARG A 8 8.754 5.132 0.607 1.00 1.00 H new ATOM 0 HD2 ARG A 8 8.178 7.585 0.337 1.00 1.00 H new ATOM 0 HD3 ARG A 8 6.987 7.423 1.613 1.00 1.00 H new ATOM 0 HE ARG A 8 9.945 7.365 1.941 1.00 1.00 H new ATOM 0 HH11 ARG A 8 6.735 6.885 3.285 1.00 1.00 H new ATOM 0 HH12 ARG A 8 7.270 7.068 4.959 1.00 1.00 H new ATOM 0 HH21 ARG A 8 10.610 7.618 4.097 1.00 1.00 H new ATOM 0 HH22 ARG A 8 9.440 7.479 5.413 1.00 1.00 H new ATOM 147 N ARG A 9 4.732 5.298 -1.936 1.00 1.00 N ATOM 148 CA ARG A 9 3.838 5.343 -3.088 1.00 1.00 C ATOM 149 C ARG A 9 3.527 3.905 -3.520 1.00 1.00 C ATOM 150 O ARG A 9 4.395 3.246 -4.093 1.00 1.00 O ATOM 151 CB ARG A 9 4.519 6.094 -4.244 1.00 1.00 C ATOM 152 CG ARG A 9 5.944 5.524 -4.505 1.00 1.00 C ATOM 153 CD ARG A 9 6.997 6.637 -4.394 1.00 1.00 C ATOM 154 NE ARG A 9 6.860 7.335 -3.121 1.00 1.00 N ATOM 155 CZ ARG A 9 7.526 8.458 -2.876 1.00 1.00 C ATOM 156 NH1 ARG A 9 8.324 8.956 -3.780 1.00 1.00 N ATOM 157 NH2 ARG A 9 7.379 9.065 -1.729 1.00 1.00 N ATOM 0 H ARG A 9 5.715 5.167 -2.174 1.00 1.00 H new ATOM 0 HA ARG A 9 2.916 5.862 -2.824 1.00 1.00 H new ATOM 0 HB2 ARG A 9 3.915 6.006 -5.147 1.00 1.00 H new ATOM 0 HB3 ARG A 9 4.584 7.156 -4.006 1.00 1.00 H new ATOM 0 HG2 ARG A 9 6.164 4.734 -3.786 1.00 1.00 H new ATOM 0 HG3 ARG A 9 5.986 5.073 -5.497 1.00 1.00 H new ATOM 0 HD2 ARG A 9 7.997 6.211 -4.478 1.00 1.00 H new ATOM 0 HD3 ARG A 9 6.880 7.341 -5.218 1.00 1.00 H new ATOM 0 HE ARG A 9 6.241 6.954 -2.405 1.00 1.00 H new ATOM 0 HH11 ARG A 9 8.437 8.483 -4.677 1.00 1.00 H new ATOM 0 HH12 ARG A 9 8.835 9.818 -3.590 1.00 1.00 H new ATOM 0 HH21 ARG A 9 6.754 8.677 -1.023 1.00 1.00 H new ATOM 0 HH22 ARG A 9 7.890 9.927 -1.539 1.00 1.00 H new ATOM 171 N PRO A 10 2.346 3.380 -3.266 1.00 1.00 N ATOM 172 CA PRO A 10 2.032 1.977 -3.659 1.00 1.00 C ATOM 173 C PRO A 10 2.307 1.732 -5.145 1.00 1.00 C ATOM 174 O PRO A 10 2.059 2.598 -5.983 1.00 1.00 O ATOM 175 CB PRO A 10 0.535 1.817 -3.337 1.00 1.00 C ATOM 176 CG PRO A 10 0.230 2.876 -2.324 1.00 1.00 C ATOM 177 CD PRO A 10 1.203 4.027 -2.592 1.00 1.00 C ATOM 0 HA PRO A 10 2.652 1.255 -3.128 1.00 1.00 H new ATOM 0 HB2 PRO A 10 -0.075 1.942 -4.232 1.00 1.00 H new ATOM 0 HB3 PRO A 10 0.322 0.823 -2.943 1.00 1.00 H new ATOM 0 HG2 PRO A 10 -0.803 3.212 -2.413 1.00 1.00 H new ATOM 0 HG3 PRO A 10 0.353 2.491 -1.312 1.00 1.00 H new ATOM 0 HD2 PRO A 10 0.751 4.794 -3.221 1.00 1.00 H new ATOM 0 HD3 PRO A 10 1.509 4.514 -1.666 1.00 1.00 H new ATOM 185 N TYR A 11 2.832 0.552 -5.458 1.00 1.00 N ATOM 186 CA TYR A 11 3.148 0.208 -6.840 1.00 1.00 C ATOM 187 C TYR A 11 1.890 0.220 -7.702 1.00 1.00 C ATOM 188 O TYR A 11 1.960 0.062 -8.921 1.00 1.00 O ATOM 189 CB TYR A 11 3.793 -1.178 -6.897 1.00 1.00 C ATOM 190 CG TYR A 11 5.042 -1.190 -6.045 1.00 1.00 C ATOM 191 CD1 TYR A 11 6.264 -0.778 -6.589 1.00 1.00 C ATOM 192 CD2 TYR A 11 4.975 -1.616 -4.714 1.00 1.00 C ATOM 193 CE1 TYR A 11 7.420 -0.790 -5.799 1.00 1.00 C ATOM 194 CE2 TYR A 11 6.131 -1.630 -3.925 1.00 1.00 C ATOM 195 CZ TYR A 11 7.353 -1.216 -4.467 1.00 1.00 C ATOM 196 OH TYR A 11 8.495 -1.230 -3.690 1.00 1.00 O ATOM 0 H TYR A 11 3.047 -0.178 -4.779 1.00 1.00 H new ATOM 0 HA TYR A 11 3.844 0.952 -7.227 1.00 1.00 H new ATOM 0 HB2 TYR A 11 3.091 -1.932 -6.542 1.00 1.00 H new ATOM 0 HB3 TYR A 11 4.041 -1.433 -7.927 1.00 1.00 H new ATOM 0 HD1 TYR A 11 6.315 -0.451 -7.617 1.00 1.00 H new ATOM 0 HD2 TYR A 11 4.032 -1.934 -4.295 1.00 1.00 H new ATOM 0 HE1 TYR A 11 8.363 -0.471 -6.217 1.00 1.00 H new ATOM 0 HE2 TYR A 11 6.080 -1.960 -2.898 1.00 1.00 H new ATOM 0 HH TYR A 11 8.275 -1.551 -2.791 1.00 1.00 H new ATOM 206 N ILE A 12 0.741 0.410 -7.062 1.00 1.00 N ATOM 207 CA ILE A 12 -0.527 0.447 -7.782 1.00 1.00 C ATOM 208 C ILE A 12 -0.549 1.631 -8.746 1.00 1.00 C ATOM 209 O ILE A 12 -0.974 1.501 -9.893 1.00 1.00 O ATOM 210 CB ILE A 12 -1.687 0.557 -6.787 1.00 1.00 C ATOM 211 CG1 ILE A 12 -1.785 -0.740 -5.980 1.00 1.00 C ATOM 212 CG2 ILE A 12 -2.999 0.786 -7.543 1.00 1.00 C ATOM 213 CD1 ILE A 12 -2.752 -0.545 -4.810 1.00 1.00 C ATOM 0 H ILE A 12 0.661 0.540 -6.053 1.00 1.00 H new ATOM 0 HA ILE A 12 -0.637 -0.474 -8.355 1.00 1.00 H new ATOM 0 HB ILE A 12 -1.508 1.397 -6.115 1.00 1.00 H new ATOM 0 HG12 ILE A 12 -2.131 -1.553 -6.619 1.00 1.00 H new ATOM 0 HG13 ILE A 12 -0.801 -1.024 -5.608 1.00 1.00 H new ATOM 0 HG21 ILE A 12 -3.821 0.863 -6.831 1.00 1.00 H new ATOM 0 HG22 ILE A 12 -2.930 1.708 -8.120 1.00 1.00 H new ATOM 0 HG23 ILE A 12 -3.181 -0.051 -8.217 1.00 1.00 H new ATOM 0 HD11 ILE A 12 -2.820 -1.469 -4.237 1.00 1.00 H new ATOM 0 HD12 ILE A 12 -2.387 0.255 -4.166 1.00 1.00 H new ATOM 0 HD13 ILE A 12 -3.738 -0.282 -5.193 1.00 1.00 H new ATOM 225 N LEU A 13 -0.082 2.780 -8.272 1.00 1.00 N ATOM 226 CA LEU A 13 -0.044 3.981 -9.099 1.00 1.00 C ATOM 227 C LEU A 13 -1.414 4.253 -9.710 1.00 1.00 C ATOM 228 O LEU A 13 -2.402 4.035 -9.026 1.00 1.00 O ATOM 229 CB LEU A 13 0.990 3.814 -10.213 1.00 1.00 C ATOM 230 CG LEU A 13 2.352 3.445 -9.614 1.00 1.00 C ATOM 231 CD1 LEU A 13 3.352 3.199 -10.747 1.00 1.00 C ATOM 232 CD2 LEU A 13 2.861 4.587 -8.718 1.00 1.00 C ATOM 233 OXT LEU A 13 -1.457 4.676 -10.853 1.00 1.00 O ATOM 0 H LEU A 13 0.274 2.906 -7.324 1.00 1.00 H new ATOM 0 HA LEU A 13 0.234 4.826 -8.469 1.00 1.00 H new ATOM 0 HB2 LEU A 13 0.667 3.038 -10.907 1.00 1.00 H new ATOM 0 HB3 LEU A 13 1.073 4.738 -10.784 1.00 1.00 H new ATOM 0 HG LEU A 13 2.247 2.542 -9.012 1.00 1.00 H new ATOM 0 HD11 LEU A 13 4.322 2.936 -10.325 1.00 1.00 H new ATOM 0 HD12 LEU A 13 2.996 2.382 -11.375 1.00 1.00 H new ATOM 0 HD13 LEU A 13 3.450 4.103 -11.348 1.00 1.00 H new ATOM 0 HD21 LEU A 13 3.829 4.315 -8.297 1.00 1.00 H new ATOM 0 HD22 LEU A 13 2.965 5.496 -9.311 1.00 1.00 H new ATOM 0 HD23 LEU A 13 2.150 4.760 -7.910 1.00 1.00 H new TER 245 LEU A 13