USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 122 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 Set 1.1: A 10 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 8 HIS : no HD1:sc= -0.113 X(o=-0.11,f=-0.031) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 21 N GLU A 2 -14.679 0.647 -1.623 1.00 0.00 N ATOM 22 CA GLU A 2 -13.651 1.112 -2.601 1.00 0.00 C ATOM 23 C GLU A 2 -12.429 1.888 -1.999 1.00 0.00 C ATOM 24 O GLU A 2 -11.295 1.688 -2.446 1.00 0.00 O ATOM 25 CB GLU A 2 -14.379 1.941 -3.704 1.00 0.00 C ATOM 26 CG GLU A 2 -13.567 2.140 -5.003 1.00 0.00 C ATOM 27 CD GLU A 2 -14.327 2.949 -6.057 1.00 0.00 C ATOM 28 OE1 GLU A 2 -15.010 2.436 -6.943 1.00 0.00 O ATOM 29 OE2 GLU A 2 -14.159 4.301 -5.895 1.00 0.00 O ATOM 0 HA GLU A 2 -13.182 0.220 -3.015 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -15.318 1.446 -3.951 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -14.632 2.920 -3.296 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -12.631 2.647 -4.767 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -13.307 1.166 -5.417 1.00 0.00 H new ATOM 37 N VAL A 3 -12.669 2.759 -0.997 1.00 0.00 N ATOM 38 CA VAL A 3 -11.617 3.537 -0.285 1.00 0.00 C ATOM 39 C VAL A 3 -10.721 2.572 0.558 1.00 0.00 C ATOM 40 O VAL A 3 -9.505 2.551 0.357 1.00 0.00 O ATOM 41 CB VAL A 3 -12.266 4.702 0.545 1.00 0.00 C ATOM 42 CG1 VAL A 3 -11.218 5.557 1.289 1.00 0.00 C ATOM 43 CG2 VAL A 3 -13.151 5.662 -0.286 1.00 0.00 C ATOM 0 H VAL A 3 -13.609 2.949 -0.650 1.00 0.00 H new ATOM 0 HA VAL A 3 -10.953 4.020 -1.002 1.00 0.00 H new ATOM 0 HB VAL A 3 -12.901 4.174 1.257 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -11.722 6.347 1.846 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -10.658 4.926 1.980 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -10.533 6.002 0.567 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -13.559 6.436 0.365 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -12.550 6.126 -1.068 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -13.968 5.102 -0.740 1.00 0.00 H new ATOM 53 N SER A 4 -11.333 1.776 1.459 1.00 0.00 N ATOM 54 CA SER A 4 -10.626 0.770 2.304 1.00 0.00 C ATOM 55 C SER A 4 -9.717 -0.234 1.517 1.00 0.00 C ATOM 56 O SER A 4 -8.551 -0.399 1.887 1.00 0.00 O ATOM 57 CB SER A 4 -11.691 0.046 3.163 1.00 0.00 C ATOM 58 OG SER A 4 -11.086 -0.827 4.109 1.00 0.00 O ATOM 0 H SER A 4 -12.338 1.807 1.628 1.00 0.00 H new ATOM 0 HA SER A 4 -9.913 1.302 2.934 1.00 0.00 H new ATOM 0 HB2 SER A 4 -12.303 0.782 3.684 1.00 0.00 H new ATOM 0 HB3 SER A 4 -12.359 -0.522 2.515 1.00 0.00 H new ATOM 0 HG SER A 4 -11.782 -1.269 4.638 1.00 0.00 H new ATOM 64 N GLU A 5 -10.236 -0.854 0.431 1.00 0.00 N ATOM 65 CA GLU A 5 -9.456 -1.798 -0.428 1.00 0.00 C ATOM 66 C GLU A 5 -8.191 -1.188 -1.112 1.00 0.00 C ATOM 67 O GLU A 5 -7.123 -1.803 -1.055 1.00 0.00 O ATOM 68 CB GLU A 5 -10.379 -2.553 -1.434 1.00 0.00 C ATOM 69 CG GLU A 5 -11.072 -1.728 -2.538 1.00 0.00 C ATOM 70 CD GLU A 5 -12.128 -2.522 -3.308 1.00 0.00 C ATOM 71 OE1 GLU A 5 -13.312 -2.576 -2.975 1.00 0.00 O ATOM 72 OE2 GLU A 5 -11.602 -3.161 -4.402 1.00 0.00 O ATOM 0 H GLU A 5 -11.199 -0.721 0.121 1.00 0.00 H new ATOM 0 HA GLU A 5 -9.043 -2.531 0.265 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -9.783 -3.326 -1.919 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -11.154 -3.061 -0.860 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -11.541 -0.852 -2.089 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -10.319 -1.363 -3.237 1.00 0.00 H new ATOM 80 N ARG A 6 -8.310 0.010 -1.724 1.00 0.00 N ATOM 81 CA ARG A 6 -7.168 0.716 -2.374 1.00 0.00 C ATOM 82 C ARG A 6 -6.089 1.251 -1.379 1.00 0.00 C ATOM 83 O ARG A 6 -4.903 1.131 -1.696 1.00 0.00 O ATOM 84 CB ARG A 6 -7.746 1.823 -3.303 1.00 0.00 C ATOM 85 CG ARG A 6 -6.746 2.423 -4.320 1.00 0.00 C ATOM 86 CD ARG A 6 -7.353 3.565 -5.160 1.00 0.00 C ATOM 87 NE ARG A 6 -6.356 4.111 -6.113 1.00 0.00 N ATOM 88 CZ ARG A 6 -6.595 5.116 -6.978 1.00 0.00 C ATOM 89 NH1 ARG A 6 -7.765 5.746 -7.083 1.00 0.00 N ATOM 90 NH2 ARG A 6 -5.611 5.500 -7.770 1.00 0.00 N ATOM 0 H ARG A 6 -9.192 0.518 -1.785 1.00 0.00 H new ATOM 0 HA ARG A 6 -6.611 -0.009 -2.968 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -8.592 1.408 -3.852 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.134 2.630 -2.681 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -5.873 2.797 -3.785 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -6.397 1.634 -4.987 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -8.221 3.197 -5.707 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -7.704 4.359 -4.501 1.00 0.00 H new ATOM 0 HE ARG A 6 -5.424 3.697 -6.114 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -8.546 5.474 -6.486 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -7.879 6.500 -7.760 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -4.703 5.039 -7.716 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -5.759 6.258 -8.436 1.00 0.00 H new ATOM 103 N VAL A 7 -6.462 1.821 -0.207 1.00 0.00 N ATOM 104 CA VAL A 7 -5.490 2.310 0.825 1.00 0.00 C ATOM 105 C VAL A 7 -4.550 1.143 1.312 1.00 0.00 C ATOM 106 O VAL A 7 -3.337 1.348 1.401 1.00 0.00 O ATOM 107 CB VAL A 7 -6.259 3.057 1.975 1.00 0.00 C ATOM 108 CG1 VAL A 7 -5.362 3.459 3.168 1.00 0.00 C ATOM 109 CG2 VAL A 7 -6.969 4.348 1.491 1.00 0.00 C ATOM 0 H VAL A 7 -7.438 1.958 0.057 1.00 0.00 H new ATOM 0 HA VAL A 7 -4.817 3.047 0.386 1.00 0.00 H new ATOM 0 HB VAL A 7 -6.991 2.318 2.300 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -5.964 3.969 3.920 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -4.916 2.566 3.605 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -4.573 4.126 2.821 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -7.482 4.818 2.330 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -6.230 5.039 1.084 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -7.695 4.096 0.718 1.00 0.00 H new ATOM 119 N HIS A 8 -5.112 -0.058 1.596 1.00 0.00 N ATOM 120 CA HIS A 8 -4.368 -1.270 2.010 1.00 0.00 C ATOM 121 C HIS A 8 -3.258 -1.698 0.999 1.00 0.00 C ATOM 122 O HIS A 8 -2.107 -1.894 1.400 1.00 0.00 O ATOM 123 CB HIS A 8 -5.413 -2.410 2.180 1.00 0.00 C ATOM 124 CG HIS A 8 -4.964 -3.457 3.186 1.00 0.00 C ATOM 125 ND1 HIS A 8 -5.653 -3.809 4.344 1.00 0.00 N ATOM 126 CD2 HIS A 8 -3.811 -4.232 3.032 1.00 0.00 C ATOM 127 CE1 HIS A 8 -4.813 -4.801 4.793 1.00 0.00 C ATOM 128 NE2 HIS A 8 -3.688 -5.123 4.080 1.00 0.00 N ATOM 0 H HIS A 8 -6.119 -0.213 1.542 1.00 0.00 H new ATOM 0 HA HIS A 8 -3.841 -1.056 2.940 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -6.363 -1.984 2.502 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -5.588 -2.887 1.216 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -3.115 -4.146 2.210 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -5.040 -5.327 5.709 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -2.967 -5.820 4.269 1.00 0.00 H new ATOM 136 N VAL A 9 -3.622 -1.819 -0.299 1.00 0.00 N ATOM 137 CA VAL A 9 -2.677 -2.193 -1.386 1.00 0.00 C ATOM 138 C VAL A 9 -1.578 -1.108 -1.681 1.00 0.00 C ATOM 139 O VAL A 9 -0.456 -1.478 -2.036 1.00 0.00 O ATOM 140 CB VAL A 9 -3.441 -2.709 -2.656 1.00 0.00 C ATOM 141 CG1 VAL A 9 -4.459 -3.842 -2.385 1.00 0.00 C ATOM 142 CG2 VAL A 9 -4.122 -1.639 -3.537 1.00 0.00 C ATOM 0 H VAL A 9 -4.575 -1.661 -0.625 1.00 0.00 H new ATOM 0 HA VAL A 9 -2.094 -3.038 -1.019 1.00 0.00 H new ATOM 0 HB VAL A 9 -2.600 -3.106 -3.225 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -4.937 -4.133 -3.320 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -3.942 -4.702 -1.959 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -5.216 -3.491 -1.684 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -4.615 -2.122 -4.381 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -4.861 -1.098 -2.946 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -3.371 -0.940 -3.907 1.00 0.00 H new ATOM 152 N TYR A 10 -1.892 0.203 -1.530 1.00 0.00 N ATOM 153 CA TYR A 10 -0.924 1.319 -1.728 1.00 0.00 C ATOM 154 C TYR A 10 0.175 1.354 -0.613 1.00 0.00 C ATOM 155 O TYR A 10 1.351 1.483 -0.956 1.00 0.00 O ATOM 156 CB TYR A 10 -1.707 2.668 -1.844 1.00 0.00 C ATOM 157 CG TYR A 10 -0.866 3.859 -2.348 1.00 0.00 C ATOM 158 CD1 TYR A 10 -0.550 3.980 -3.706 1.00 0.00 C ATOM 159 CD2 TYR A 10 -0.414 4.834 -1.451 1.00 0.00 C ATOM 160 CE1 TYR A 10 0.210 5.057 -4.158 1.00 0.00 C ATOM 161 CE2 TYR A 10 0.340 5.914 -1.906 1.00 0.00 C ATOM 162 CZ TYR A 10 0.653 6.025 -3.259 1.00 0.00 C ATOM 163 OH TYR A 10 1.408 7.081 -3.702 1.00 0.00 O ATOM 0 H TYR A 10 -2.825 0.520 -1.267 1.00 0.00 H new ATOM 0 HA TYR A 10 -0.382 1.154 -2.659 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -2.551 2.526 -2.518 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -2.119 2.919 -0.866 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -0.897 3.235 -4.407 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -0.651 4.749 -0.401 1.00 0.00 H new ATOM 0 HE1 TYR A 10 0.456 5.141 -5.206 1.00 0.00 H new ATOM 0 HE2 TYR A 10 0.682 6.665 -1.209 1.00 0.00 H new ATOM 0 HH TYR A 10 1.632 7.663 -2.946 1.00 0.00 H new ATOM 173 N HIS A 11 -0.189 1.239 0.686 1.00 0.00 N ATOM 174 CA HIS A 11 0.781 1.211 1.820 1.00 0.00 C ATOM 175 C HIS A 11 1.782 0.013 1.797 1.00 0.00 C ATOM 176 O HIS A 11 2.943 0.214 2.166 1.00 0.00 O ATOM 177 CB HIS A 11 0.015 1.305 3.167 1.00 0.00 C ATOM 178 CG HIS A 11 -0.336 2.735 3.585 1.00 0.00 C ATOM 179 ND1 HIS A 11 0.210 3.369 4.699 1.00 0.00 N ATOM 180 CD2 HIS A 11 -1.279 3.570 2.957 1.00 0.00 C ATOM 181 CE1 HIS A 11 -0.475 4.558 4.631 1.00 0.00 C ATOM 182 NE2 HIS A 11 -1.380 4.773 3.627 1.00 0.00 N ATOM 0 H HIS A 11 -1.162 1.163 0.983 1.00 0.00 H new ATOM 0 HA HIS A 11 1.420 2.086 1.701 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -0.904 0.723 3.092 1.00 0.00 H new ATOM 0 HB3 HIS A 11 0.619 0.847 3.950 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -1.844 3.307 2.075 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -0.299 5.324 5.371 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -1.962 5.588 3.430 1.00 0.00 H new ATOM 190 N ILE A 12 1.358 -1.207 1.385 1.00 0.00 N ATOM 191 CA ILE A 12 2.258 -2.402 1.272 1.00 0.00 C ATOM 192 C ILE A 12 3.361 -2.114 0.184 1.00 0.00 C ATOM 193 O ILE A 12 4.544 -2.320 0.466 1.00 0.00 O ATOM 194 CB ILE A 12 1.437 -3.726 1.044 1.00 0.00 C ATOM 195 CG1 ILE A 12 0.490 -4.054 2.242 1.00 0.00 C ATOM 196 CG2 ILE A 12 2.348 -4.952 0.762 1.00 0.00 C ATOM 197 CD1 ILE A 12 -0.532 -5.178 2.002 1.00 0.00 C ATOM 0 H ILE A 12 0.392 -1.399 1.121 1.00 0.00 H new ATOM 0 HA ILE A 12 2.780 -2.573 2.213 1.00 0.00 H new ATOM 0 HB ILE A 12 0.829 -3.534 0.160 1.00 0.00 H new ATOM 0 HG12 ILE A 12 1.103 -4.324 3.101 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -0.052 -3.147 2.510 1.00 0.00 H new ATOM 0 HG21 ILE A 12 1.730 -5.838 0.612 1.00 0.00 H new ATOM 0 HG22 ILE A 12 2.940 -4.767 -0.134 1.00 0.00 H new ATOM 0 HG23 ILE A 12 3.014 -5.113 1.610 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -1.135 -5.319 2.899 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -1.180 -4.909 1.168 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -0.006 -6.104 1.769 1.00 0.00 H new ATOM 209 N LEU A 13 2.974 -1.631 -1.021 1.00 0.00 N ATOM 210 CA LEU A 13 3.919 -1.267 -2.113 1.00 0.00 C ATOM 211 C LEU A 13 4.880 -0.094 -1.722 1.00 0.00 C ATOM 212 O LEU A 13 6.082 -0.233 -1.962 1.00 0.00 O ATOM 213 CB LEU A 13 3.128 -0.927 -3.419 1.00 0.00 C ATOM 214 CG LEU A 13 2.341 -2.093 -4.086 1.00 0.00 C ATOM 215 CD1 LEU A 13 1.361 -1.557 -5.147 1.00 0.00 C ATOM 216 CD2 LEU A 13 3.267 -3.158 -4.710 1.00 0.00 C ATOM 0 H LEU A 13 1.996 -1.481 -1.267 1.00 0.00 H new ATOM 0 HA LEU A 13 4.553 -2.136 -2.291 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.423 -0.128 -3.191 1.00 0.00 H new ATOM 0 HB3 LEU A 13 3.833 -0.531 -4.150 1.00 0.00 H new ATOM 0 HG LEU A 13 1.778 -2.580 -3.290 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.823 -2.390 -5.599 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.650 -0.879 -4.676 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.916 -1.023 -5.918 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.663 -3.946 -5.160 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.889 -2.695 -5.476 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.903 -3.586 -3.935 1.00 0.00 H new ATOM 228 N LYS A 14 4.388 1.013 -1.101 1.00 0.00 N ATOM 229 CA LYS A 14 5.244 2.156 -0.653 1.00 0.00 C ATOM 230 C LYS A 14 6.362 1.794 0.377 1.00 0.00 C ATOM 231 O LYS A 14 7.479 2.305 0.263 1.00 0.00 O ATOM 232 CB LYS A 14 4.344 3.307 -0.114 1.00 0.00 C ATOM 233 CG LYS A 14 3.487 4.068 -1.159 1.00 0.00 C ATOM 234 CD LYS A 14 4.245 4.947 -2.185 1.00 0.00 C ATOM 235 CE LYS A 14 4.969 6.193 -1.633 1.00 0.00 C ATOM 236 NZ LYS A 14 4.045 7.228 -1.129 1.00 0.00 N ATOM 0 H LYS A 14 3.397 1.141 -0.897 1.00 0.00 H new ATOM 0 HA LYS A 14 5.790 2.478 -1.540 1.00 0.00 H new ATOM 0 HB2 LYS A 14 3.674 2.891 0.638 1.00 0.00 H new ATOM 0 HB3 LYS A 14 4.983 4.030 0.393 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.897 3.336 -1.711 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.784 4.705 -0.622 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.982 4.322 -2.689 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.533 5.275 -2.942 1.00 0.00 H new ATOM 0 HE2 LYS A 14 5.638 5.889 -0.828 1.00 0.00 H new ATOM 0 HE3 LYS A 14 5.591 6.622 -2.419 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.592 8.038 -0.773 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.423 7.543 -1.900 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.469 6.833 -0.358 1.00 0.00 H new ATOM 249 N HIS A 15 6.052 0.931 1.366 1.00 0.00 N ATOM 250 CA HIS A 15 7.025 0.453 2.390 1.00 0.00 C ATOM 251 C HIS A 15 8.165 -0.445 1.802 1.00 0.00 C ATOM 252 O HIS A 15 9.328 -0.263 2.175 1.00 0.00 O ATOM 253 CB HIS A 15 6.231 -0.237 3.533 1.00 0.00 C ATOM 254 CG HIS A 15 7.084 -0.668 4.726 1.00 0.00 C ATOM 255 ND1 HIS A 15 7.314 0.115 5.853 1.00 0.00 N ATOM 256 CD2 HIS A 15 7.734 -1.911 4.839 1.00 0.00 C ATOM 257 CE1 HIS A 15 8.103 -0.761 6.561 1.00 0.00 C ATOM 258 NE2 HIS A 15 8.411 -1.989 6.039 1.00 0.00 N ATOM 0 H HIS A 15 5.117 0.540 1.484 1.00 0.00 H new ATOM 0 HA HIS A 15 7.562 1.312 2.792 1.00 0.00 H new ATOM 0 HB2 HIS A 15 5.457 0.445 3.884 1.00 0.00 H new ATOM 0 HB3 HIS A 15 5.725 -1.114 3.129 1.00 0.00 H new ATOM 0 HD2 HIS A 15 7.707 -2.692 4.093 1.00 0.00 H new ATOM 0 HE1 HIS A 15 8.481 -0.479 7.533 1.00 0.00 H new ATOM 0 HE2 HIS A 15 8.978 -2.744 6.426 1.00 0.00 H new