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+ -168:sc= 0 (180deg=-0.000134) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= -0.0602 K(o=-0.06,f=-1.9!) USER MOD Single : A 6 LYS NZ :NH3+ -165:sc= 0 (180deg=-0.241) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -2.591 -8.263 5.145 1.00 1.00 N ATOM 2 CA GLU A 1 -3.346 -8.040 3.881 1.00 1.00 C ATOM 3 C GLU A 1 -4.285 -6.847 4.054 1.00 1.00 C ATOM 4 O GLU A 1 -3.878 -5.700 3.872 1.00 1.00 O ATOM 5 CB GLU A 1 -4.136 -9.306 3.535 1.00 1.00 C ATOM 6 CG GLU A 1 -4.873 -9.109 2.209 1.00 1.00 C ATOM 7 CD GLU A 1 -5.625 -10.383 1.839 1.00 1.00 C ATOM 8 OE1 GLU A 1 -5.333 -11.410 2.428 1.00 1.00 O ATOM 9 OE2 GLU A 1 -6.481 -10.313 0.972 1.00 1.00 O ATOM 0 H1 GLU A 1 -1.815 -8.933 4.972 1.00 1.00 H new ATOM 0 H2 GLU A 1 -2.200 -7.359 5.480 1.00 1.00 H new ATOM 0 H3 GLU A 1 -3.230 -8.653 5.867 1.00 1.00 H new ATOM 0 HA GLU A 1 -2.656 -7.824 3.066 1.00 1.00 H new ATOM 0 HB2 GLU A 1 -3.461 -10.159 3.464 1.00 1.00 H new ATOM 0 HB3 GLU A 1 -4.849 -9.529 4.329 1.00 1.00 H new ATOM 0 HG2 GLU A 1 -5.571 -8.275 2.291 1.00 1.00 H new ATOM 0 HG3 GLU A 1 -4.163 -8.854 1.422 1.00 1.00 H new ATOM 18 N LEU A 2 -5.539 -7.118 4.408 1.00 1.00 N ATOM 19 CA LEU A 2 -6.511 -6.048 4.599 1.00 1.00 C ATOM 20 C LEU A 2 -6.080 -5.139 5.747 1.00 1.00 C ATOM 21 O LEU A 2 -6.163 -3.915 5.646 1.00 1.00 O ATOM 22 CB LEU A 2 -7.885 -6.645 4.912 1.00 1.00 C ATOM 23 CG LEU A 2 -8.449 -7.360 3.674 1.00 1.00 C ATOM 24 CD1 LEU A 2 -9.657 -8.205 4.091 1.00 1.00 C ATOM 25 CD2 LEU A 2 -8.880 -6.336 2.605 1.00 1.00 C ATOM 0 H LEU A 2 -5.902 -8.058 4.567 1.00 1.00 H new ATOM 0 HA LEU A 2 -6.568 -5.461 3.682 1.00 1.00 H new ATOM 0 HB2 LEU A 2 -7.804 -7.348 5.741 1.00 1.00 H new ATOM 0 HB3 LEU A 2 -8.568 -5.857 5.228 1.00 1.00 H new ATOM 0 HG LEU A 2 -7.674 -7.998 3.249 1.00 1.00 H new ATOM 0 HD11 LEU A 2 -10.063 -8.716 3.218 1.00 1.00 H new ATOM 0 HD12 LEU A 2 -9.347 -8.943 4.831 1.00 1.00 H new ATOM 0 HD13 LEU A 2 -10.422 -7.559 4.521 1.00 1.00 H new ATOM 0 HD21 LEU A 2 -9.276 -6.862 1.736 1.00 1.00 H new ATOM 0 HD22 LEU A 2 -9.650 -5.683 3.016 1.00 1.00 H new ATOM 0 HD23 LEU A 2 -8.019 -5.738 2.306 1.00 1.00 H new ATOM 37 N TYR A 3 -5.618 -5.745 6.835 1.00 1.00 N ATOM 38 CA TYR A 3 -5.174 -4.981 7.993 1.00 1.00 C ATOM 39 C TYR A 3 -3.941 -4.150 7.651 1.00 1.00 C ATOM 40 O TYR A 3 -3.815 -3.002 8.078 1.00 1.00 O ATOM 41 CB TYR A 3 -4.846 -5.927 9.151 1.00 1.00 C ATOM 42 CG TYR A 3 -6.116 -6.571 9.652 1.00 1.00 C ATOM 43 CD1 TYR A 3 -6.946 -5.878 10.540 1.00 1.00 C ATOM 44 CD2 TYR A 3 -6.463 -7.861 9.230 1.00 1.00 C ATOM 45 CE1 TYR A 3 -8.124 -6.473 11.006 1.00 1.00 C ATOM 46 CE2 TYR A 3 -7.641 -8.456 9.696 1.00 1.00 C ATOM 47 CZ TYR A 3 -8.471 -7.763 10.585 1.00 1.00 C ATOM 48 OH TYR A 3 -9.632 -8.350 11.044 1.00 1.00 O ATOM 0 H TYR A 3 -5.542 -6.757 6.939 1.00 1.00 H new ATOM 0 HA TYR A 3 -5.980 -4.309 8.288 1.00 1.00 H new ATOM 0 HB2 TYR A 3 -4.143 -6.692 8.821 1.00 1.00 H new ATOM 0 HB3 TYR A 3 -4.362 -5.377 9.958 1.00 1.00 H new ATOM 0 HD1 TYR A 3 -6.678 -4.884 10.866 1.00 1.00 H new ATOM 0 HD2 TYR A 3 -5.822 -8.396 8.545 1.00 1.00 H new ATOM 0 HE1 TYR A 3 -8.765 -5.937 11.690 1.00 1.00 H new ATOM 0 HE2 TYR A 3 -7.910 -9.450 9.370 1.00 1.00 H new ATOM 0 HH TYR A 3 -9.723 -9.244 10.654 1.00 1.00 H new ATOM 58 N GLU A 4 -3.033 -4.740 6.882 1.00 1.00 N ATOM 59 CA GLU A 4 -1.808 -4.051 6.493 1.00 1.00 C ATOM 60 C GLU A 4 -2.123 -2.845 5.615 1.00 1.00 C ATOM 61 O GLU A 4 -2.892 -2.944 4.658 1.00 1.00 O ATOM 62 CB GLU A 4 -0.892 -5.015 5.734 1.00 1.00 C ATOM 63 CG GLU A 4 0.444 -4.331 5.434 1.00 1.00 C ATOM 64 CD GLU A 4 1.375 -5.300 4.715 1.00 1.00 C ATOM 65 OE1 GLU A 4 1.088 -6.486 4.729 1.00 1.00 O ATOM 66 OE2 GLU A 4 2.361 -4.843 4.160 1.00 1.00 O ATOM 0 H GLU A 4 -3.121 -5.688 6.517 1.00 1.00 H new ATOM 0 HA GLU A 4 -1.305 -3.702 7.395 1.00 1.00 H new ATOM 0 HB2 GLU A 4 -0.726 -5.915 6.326 1.00 1.00 H new ATOM 0 HB3 GLU A 4 -1.368 -5.328 4.805 1.00 1.00 H new ATOM 0 HG2 GLU A 4 0.279 -3.447 4.818 1.00 1.00 H new ATOM 0 HG3 GLU A 4 0.905 -3.992 6.362 1.00 1.00 H new ATOM 73 N ASN A 5 -1.516 -1.705 5.945 1.00 1.00 N ATOM 74 CA ASN A 5 -1.723 -0.472 5.183 1.00 1.00 C ATOM 75 C ASN A 5 -0.533 -0.212 4.263 1.00 1.00 C ATOM 76 O ASN A 5 0.614 -0.469 4.631 1.00 1.00 O ATOM 77 CB ASN A 5 -1.889 0.709 6.142 1.00 1.00 C ATOM 78 CG ASN A 5 -3.232 0.615 6.859 1.00 1.00 C ATOM 79 OD1 ASN A 5 -4.123 -0.113 6.418 1.00 1.00 O ATOM 80 ND2 ASN A 5 -3.432 1.316 7.941 1.00 1.00 N ATOM 0 H ASN A 5 -0.877 -1.609 6.734 1.00 1.00 H new ATOM 0 HA ASN A 5 -2.624 -0.583 4.579 1.00 1.00 H new ATOM 0 HB2 ASN A 5 -1.078 0.713 6.870 1.00 1.00 H new ATOM 0 HB3 ASN A 5 -1.827 1.647 5.591 1.00 1.00 H new ATOM 0 HD21 ASN A 5 -4.328 1.263 8.425 1.00 1.00 H new ATOM 0 HD22 ASN A 5 -2.692 1.917 8.303 1.00 1.00 H new ATOM 87 N LYS A 6 -0.811 0.299 3.069 1.00 1.00 N ATOM 88 CA LYS A 6 0.250 0.588 2.110 1.00 1.00 C ATOM 89 C LYS A 6 1.326 1.454 2.771 1.00 1.00 C ATOM 90 O LYS A 6 1.061 2.094 3.788 1.00 1.00 O ATOM 91 CB LYS A 6 -0.330 1.330 0.886 1.00 1.00 C ATOM 92 CG LYS A 6 -1.796 0.926 0.686 1.00 1.00 C ATOM 93 CD LYS A 6 -2.255 1.339 -0.714 1.00 1.00 C ATOM 94 CE LYS A 6 -3.719 0.939 -0.911 1.00 1.00 C ATOM 95 NZ LYS A 6 -3.820 -0.544 -1.009 1.00 1.00 N ATOM 0 H LYS A 6 -1.752 0.520 2.744 1.00 1.00 H new ATOM 0 HA LYS A 6 0.693 -0.352 1.781 1.00 1.00 H new ATOM 0 HB2 LYS A 6 -0.256 2.408 1.033 1.00 1.00 H new ATOM 0 HB3 LYS A 6 0.249 1.089 -0.006 1.00 1.00 H new ATOM 0 HG2 LYS A 6 -1.908 -0.151 0.814 1.00 1.00 H new ATOM 0 HG3 LYS A 6 -2.422 1.403 1.440 1.00 1.00 H new ATOM 0 HD2 LYS A 6 -2.141 2.415 -0.843 1.00 1.00 H new ATOM 0 HD3 LYS A 6 -1.631 0.860 -1.469 1.00 1.00 H new ATOM 0 HE2 LYS A 6 -4.321 1.301 -0.078 1.00 1.00 H new ATOM 0 HE3 LYS A 6 -4.115 1.402 -1.815 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 -4.752 -0.804 -1.391 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 -3.075 -0.902 -1.640 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 -3.704 -0.963 -0.064 1.00 1.00 H new ATOM 109 N PRO A 7 2.512 1.525 2.212 1.00 1.00 N ATOM 110 CA PRO A 7 3.593 2.371 2.765 1.00 1.00 C ATOM 111 C PRO A 7 3.533 3.734 2.094 1.00 1.00 C ATOM 112 O PRO A 7 2.586 4.493 2.302 1.00 1.00 O ATOM 113 CB PRO A 7 4.841 1.600 2.356 1.00 1.00 C ATOM 114 CG PRO A 7 4.505 1.098 0.987 1.00 1.00 C ATOM 115 CD PRO A 7 2.985 0.825 0.993 1.00 1.00 C ATOM 0 HA PRO A 7 3.544 2.551 3.839 1.00 1.00 H new ATOM 0 HB2 PRO A 7 5.723 2.240 2.344 1.00 1.00 H new ATOM 0 HB3 PRO A 7 5.051 0.781 3.044 1.00 1.00 H new ATOM 0 HG2 PRO A 7 4.766 1.834 0.227 1.00 1.00 H new ATOM 0 HG3 PRO A 7 5.063 0.191 0.757 1.00 1.00 H new ATOM 0 HD2 PRO A 7 2.504 1.213 0.095 1.00 1.00 H new ATOM 0 HD3 PRO A 7 2.769 -0.243 1.034 1.00 1.00 H new ATOM 123 N ARG A 8 4.502 4.011 1.232 1.00 1.00 N ATOM 124 CA ARG A 8 4.494 5.247 0.474 1.00 1.00 C ATOM 125 C ARG A 8 3.620 5.041 -0.748 1.00 1.00 C ATOM 126 O ARG A 8 2.839 4.090 -0.799 1.00 1.00 O ATOM 127 CB ARG A 8 5.913 5.634 0.052 1.00 1.00 C ATOM 128 CG ARG A 8 6.674 6.195 1.252 1.00 1.00 C ATOM 129 CD ARG A 8 8.093 6.556 0.816 1.00 1.00 C ATOM 130 NE ARG A 8 8.866 5.351 0.541 1.00 1.00 N ATOM 131 CZ ARG A 8 10.120 5.427 0.111 1.00 1.00 C ATOM 132 NH1 ARG A 8 10.673 6.593 -0.079 1.00 1.00 N ATOM 133 NH2 ARG A 8 10.800 4.337 -0.122 1.00 1.00 N ATOM 0 H ARG A 8 5.296 3.399 1.044 1.00 1.00 H new ATOM 0 HA ARG A 8 4.101 6.057 1.089 1.00 1.00 H new ATOM 0 HB2 ARG A 8 6.434 4.763 -0.346 1.00 1.00 H new ATOM 0 HB3 ARG A 8 5.876 6.376 -0.746 1.00 1.00 H new ATOM 0 HG2 ARG A 8 6.165 7.076 1.643 1.00 1.00 H new ATOM 0 HG3 ARG A 8 6.703 5.460 2.057 1.00 1.00 H new ATOM 0 HD2 ARG A 8 8.057 7.183 -0.075 1.00 1.00 H new ATOM 0 HD3 ARG A 8 8.582 7.139 1.597 1.00 1.00 H new ATOM 0 HE ARG A 8 8.437 4.436 0.681 1.00 1.00 H new ATOM 0 HH11 ARG A 8 10.142 7.445 0.103 1.00 1.00 H new ATOM 0 HH12 ARG A 8 11.636 6.653 -0.409 1.00 1.00 H new ATOM 0 HH21 ARG A 8 10.368 3.425 0.026 1.00 1.00 H new ATOM 0 HH22 ARG A 8 11.763 4.398 -0.452 1.00 1.00 H new ATOM 147 N ARG A 9 3.768 5.894 -1.745 1.00 1.00 N ATOM 148 CA ARG A 9 2.991 5.722 -2.952 1.00 1.00 C ATOM 149 C ARG A 9 3.385 4.378 -3.575 1.00 1.00 C ATOM 150 O ARG A 9 4.545 4.193 -3.941 1.00 1.00 O ATOM 151 CB ARG A 9 3.294 6.867 -3.928 1.00 1.00 C ATOM 152 CG ARG A 9 2.883 8.235 -3.304 1.00 1.00 C ATOM 153 CD ARG A 9 4.094 9.179 -3.204 1.00 1.00 C ATOM 154 NE ARG A 9 5.249 8.478 -2.657 1.00 1.00 N ATOM 155 CZ ARG A 9 6.408 9.104 -2.483 1.00 1.00 C ATOM 156 NH1 ARG A 9 6.526 10.364 -2.810 1.00 1.00 N ATOM 157 NH2 ARG A 9 7.431 8.461 -1.993 1.00 1.00 N ATOM 0 H ARG A 9 4.403 6.692 -1.743 1.00 1.00 H new ATOM 0 HA ARG A 9 1.924 5.735 -2.729 1.00 1.00 H new ATOM 0 HB2 ARG A 9 4.357 6.875 -4.171 1.00 1.00 H new ATOM 0 HB3 ARG A 9 2.755 6.709 -4.862 1.00 1.00 H new ATOM 0 HG2 ARG A 9 2.106 8.698 -3.912 1.00 1.00 H new ATOM 0 HG3 ARG A 9 2.459 8.074 -2.313 1.00 1.00 H new ATOM 0 HD2 ARG A 9 4.336 9.574 -4.191 1.00 1.00 H new ATOM 0 HD3 ARG A 9 3.846 10.031 -2.571 1.00 1.00 H new ATOM 0 HE ARG A 9 5.166 7.493 -2.404 1.00 1.00 H new ATOM 0 HH11 ARG A 9 5.728 10.867 -3.199 1.00 1.00 H new ATOM 0 HH12 ARG A 9 7.416 10.844 -2.676 1.00 1.00 H new ATOM 0 HH21 ARG A 9 7.342 7.476 -1.743 1.00 1.00 H new ATOM 0 HH22 ARG A 9 8.320 8.943 -1.860 1.00 1.00 H new ATOM 171 N PRO A 10 2.487 3.416 -3.669 1.00 1.00 N ATOM 172 CA PRO A 10 2.842 2.077 -4.219 1.00 1.00 C ATOM 173 C PRO A 10 3.079 2.108 -5.730 1.00 1.00 C ATOM 174 O PRO A 10 2.661 3.041 -6.417 1.00 1.00 O ATOM 175 CB PRO A 10 1.640 1.200 -3.842 1.00 1.00 C ATOM 176 CG PRO A 10 0.486 2.147 -3.783 1.00 1.00 C ATOM 177 CD PRO A 10 1.058 3.482 -3.292 1.00 1.00 C ATOM 0 HA PRO A 10 3.781 1.700 -3.814 1.00 1.00 H new ATOM 0 HB2 PRO A 10 1.473 0.417 -4.582 1.00 1.00 H new ATOM 0 HB3 PRO A 10 1.796 0.705 -2.884 1.00 1.00 H new ATOM 0 HG2 PRO A 10 0.022 2.258 -4.763 1.00 1.00 H new ATOM 0 HG3 PRO A 10 -0.285 1.780 -3.105 1.00 1.00 H new ATOM 0 HD2 PRO A 10 0.559 4.328 -3.764 1.00 1.00 H new ATOM 0 HD3 PRO A 10 0.934 3.598 -2.215 1.00 1.00 H new ATOM 185 N TYR A 11 3.765 1.087 -6.231 1.00 1.00 N ATOM 186 CA TYR A 11 4.074 1.000 -7.656 1.00 1.00 C ATOM 187 C TYR A 11 2.864 1.372 -8.506 1.00 1.00 C ATOM 188 O TYR A 11 3.002 1.667 -9.694 1.00 1.00 O ATOM 189 CB TYR A 11 4.521 -0.421 -8.004 1.00 1.00 C ATOM 190 CG TYR A 11 4.900 -0.487 -9.463 1.00 1.00 C ATOM 191 CD1 TYR A 11 6.182 -0.099 -9.873 1.00 1.00 C ATOM 192 CD2 TYR A 11 3.971 -0.940 -10.408 1.00 1.00 C ATOM 193 CE1 TYR A 11 6.533 -0.162 -11.227 1.00 1.00 C ATOM 194 CE2 TYR A 11 4.323 -1.003 -11.761 1.00 1.00 C ATOM 195 CZ TYR A 11 5.603 -0.614 -12.170 1.00 1.00 C ATOM 196 OH TYR A 11 5.949 -0.675 -13.506 1.00 1.00 O ATOM 0 H TYR A 11 4.118 0.309 -5.674 1.00 1.00 H new ATOM 0 HA TYR A 11 4.877 1.705 -7.871 1.00 1.00 H new ATOM 0 HB2 TYR A 11 5.370 -0.709 -7.384 1.00 1.00 H new ATOM 0 HB3 TYR A 11 3.718 -1.128 -7.794 1.00 1.00 H new ATOM 0 HD1 TYR A 11 6.900 0.249 -9.145 1.00 1.00 H new ATOM 0 HD2 TYR A 11 2.983 -1.241 -10.093 1.00 1.00 H new ATOM 0 HE1 TYR A 11 7.521 0.138 -11.544 1.00 1.00 H new ATOM 0 HE2 TYR A 11 3.606 -1.352 -12.490 1.00 1.00 H new ATOM 0 HH TYR A 11 5.189 -1.011 -14.026 1.00 1.00 H new ATOM 206 N ILE A 12 1.680 1.361 -7.902 1.00 1.00 N ATOM 207 CA ILE A 12 0.467 1.702 -8.635 1.00 1.00 C ATOM 208 C ILE A 12 0.410 3.204 -8.890 1.00 1.00 C ATOM 209 O ILE A 12 0.596 4.008 -7.976 1.00 1.00 O ATOM 210 CB ILE A 12 -0.774 1.274 -7.843 1.00 1.00 C ATOM 211 CG1 ILE A 12 -0.731 -0.239 -7.559 1.00 1.00 C ATOM 212 CG2 ILE A 12 -2.036 1.622 -8.636 1.00 1.00 C ATOM 213 CD1 ILE A 12 -0.598 -1.042 -8.862 1.00 1.00 C ATOM 0 H ILE A 12 1.535 1.123 -6.921 1.00 1.00 H new ATOM 0 HA ILE A 12 0.483 1.174 -9.588 1.00 1.00 H new ATOM 0 HB ILE A 12 -0.788 1.806 -6.892 1.00 1.00 H new ATOM 0 HG12 ILE A 12 0.108 -0.465 -6.901 1.00 1.00 H new ATOM 0 HG13 ILE A 12 -1.638 -0.540 -7.034 1.00 1.00 H new ATOM 0 HG21 ILE A 12 -2.917 1.317 -8.071 1.00 1.00 H new ATOM 0 HG22 ILE A 12 -2.071 2.697 -8.810 1.00 1.00 H new ATOM 0 HG23 ILE A 12 -2.020 1.100 -9.593 1.00 1.00 H new ATOM 0 HD11 ILE A 12 -0.570 -2.107 -8.632 1.00 1.00 H new ATOM 0 HD12 ILE A 12 -1.451 -0.833 -9.507 1.00 1.00 H new ATOM 0 HD13 ILE A 12 0.322 -0.757 -9.373 1.00 1.00 H new ATOM 225 N LEU A 13 0.157 3.577 -10.144 1.00 1.00 N ATOM 226 CA LEU A 13 0.082 4.990 -10.532 1.00 1.00 C ATOM 227 C LEU A 13 -1.213 5.262 -11.290 1.00 1.00 C ATOM 228 O LEU A 13 -2.089 4.414 -11.253 1.00 1.00 O ATOM 229 CB LEU A 13 1.276 5.339 -11.427 1.00 1.00 C ATOM 230 CG LEU A 13 2.591 5.047 -10.692 1.00 1.00 C ATOM 231 CD1 LEU A 13 3.761 5.255 -11.659 1.00 1.00 C ATOM 232 CD2 LEU A 13 2.750 5.993 -9.490 1.00 1.00 C ATOM 233 OXT LEU A 13 -1.310 6.315 -11.897 1.00 1.00 O ATOM 0 H LEU A 13 0.000 2.922 -10.910 1.00 1.00 H new ATOM 0 HA LEU A 13 0.103 5.604 -9.632 1.00 1.00 H new ATOM 0 HB2 LEU A 13 1.230 4.760 -12.349 1.00 1.00 H new ATOM 0 HB3 LEU A 13 1.234 6.391 -11.708 1.00 1.00 H new ATOM 0 HG LEU A 13 2.580 4.018 -10.333 1.00 1.00 H new ATOM 0 HD11 LEU A 13 4.699 5.049 -11.144 1.00 1.00 H new ATOM 0 HD12 LEU A 13 3.657 4.578 -12.507 1.00 1.00 H new ATOM 0 HD13 LEU A 13 3.760 6.285 -12.015 1.00 1.00 H new ATOM 0 HD21 LEU A 13 3.687 5.775 -8.977 1.00 1.00 H new ATOM 0 HD22 LEU A 13 2.758 7.026 -9.838 1.00 1.00 H new ATOM 0 HD23 LEU A 13 1.918 5.849 -8.801 1.00 1.00 H new TER 245 LEU A 13