USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 98 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 HIS : no HD1:sc= -0.0498 X(o=-0.05,f=-0.05) USER MOD Single : A 1 HIS N :NH3+ -130:sc= 0.00402 (180deg=-0.0787) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= -0.413 X(o=-0.41,f=0) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -5.051 6.104 -2.107 1.00 0.00 N ATOM 2 CA HIS A 1 -4.623 5.613 -0.770 1.00 0.00 C ATOM 3 C HIS A 1 -4.770 4.097 -0.665 1.00 0.00 C ATOM 4 O HIS A 1 -5.640 3.504 -1.304 1.00 0.00 O ATOM 5 CB HIS A 1 -5.476 6.301 0.298 1.00 0.00 C ATOM 6 CG HIS A 1 -5.350 7.793 0.296 1.00 0.00 C ATOM 7 ND1 HIS A 1 -4.154 8.448 0.501 1.00 0.00 N ATOM 8 CD2 HIS A 1 -6.279 8.761 0.109 1.00 0.00 C ATOM 9 CE1 HIS A 1 -4.352 9.752 0.443 1.00 0.00 C ATOM 10 NE2 HIS A 1 -5.634 9.969 0.205 1.00 0.00 N ATOM 0 H1 HIS A 1 -4.315 6.723 -2.501 1.00 0.00 H new ATOM 0 H2 HIS A 1 -5.200 5.295 -2.743 1.00 0.00 H new ATOM 0 H3 HIS A 1 -5.938 6.638 -2.013 1.00 0.00 H new ATOM 0 HA HIS A 1 -3.570 5.852 -0.622 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -6.521 6.033 0.145 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -5.190 5.922 1.279 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -7.332 8.610 -0.080 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -3.595 10.512 0.569 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -6.073 10.885 0.108 1.00 0.00 H new ATOM 21 N PRO A 2 -3.916 3.449 0.144 1.00 0.00 N ATOM 22 CA PRO A 2 -3.952 1.995 0.331 1.00 0.00 C ATOM 23 C PRO A 2 -5.104 1.554 1.225 1.00 0.00 C ATOM 24 O PRO A 2 -5.001 1.596 2.451 1.00 0.00 O ATOM 25 CB PRO A 2 -2.612 1.700 1.003 1.00 0.00 C ATOM 26 CG PRO A 2 -2.295 2.944 1.759 1.00 0.00 C ATOM 27 CD PRO A 2 -2.846 4.082 0.942 1.00 0.00 C ATOM 0 HA PRO A 2 -4.104 1.463 -0.608 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -2.682 0.838 1.667 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -1.840 1.474 0.268 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -2.746 2.923 2.751 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -1.219 3.051 1.900 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -3.236 4.879 1.576 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -2.081 4.526 0.306 1.00 0.00 H new ATOM 35 N LEU A 3 -6.203 1.133 0.606 1.00 0.00 N ATOM 36 CA LEU A 3 -7.374 0.686 1.352 1.00 0.00 C ATOM 37 C LEU A 3 -7.680 -0.789 1.098 1.00 0.00 C ATOM 38 O LEU A 3 -8.419 -1.416 1.858 1.00 0.00 O ATOM 39 CB LEU A 3 -8.586 1.564 1.011 1.00 0.00 C ATOM 40 CG LEU A 3 -9.000 1.593 -0.465 1.00 0.00 C ATOM 41 CD1 LEU A 3 -9.389 0.210 -0.966 1.00 0.00 C ATOM 42 CD2 LEU A 3 -10.143 2.575 -0.675 1.00 0.00 C ATOM 0 H LEU A 3 -6.307 1.092 -0.408 1.00 0.00 H new ATOM 0 HA LEU A 3 -7.153 0.789 2.414 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -9.436 1.220 1.600 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -8.371 2.585 1.328 1.00 0.00 H new ATOM 0 HG LEU A 3 -8.138 1.923 -1.044 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -9.676 0.271 -2.016 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -8.541 -0.467 -0.860 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -10.229 -0.166 -0.381 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -10.426 2.584 -1.728 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -10.999 2.272 -0.072 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -9.824 3.574 -0.376 1.00 0.00 H new ATOM 54 N LYS A 4 -7.116 -1.341 0.027 1.00 0.00 N ATOM 55 CA LYS A 4 -7.345 -2.743 -0.313 1.00 0.00 C ATOM 56 C LYS A 4 -6.057 -3.447 -0.745 1.00 0.00 C ATOM 57 O LYS A 4 -6.011 -4.675 -0.812 1.00 0.00 O ATOM 58 CB LYS A 4 -8.392 -2.848 -1.424 1.00 0.00 C ATOM 59 CG LYS A 4 -8.696 -4.279 -1.841 1.00 0.00 C ATOM 60 CD LYS A 4 -9.740 -4.326 -2.945 1.00 0.00 C ATOM 61 CE LYS A 4 -10.044 -5.755 -3.364 1.00 0.00 C ATOM 62 NZ LYS A 4 -11.066 -5.812 -4.444 1.00 0.00 N ATOM 0 H LYS A 4 -6.501 -0.843 -0.617 1.00 0.00 H new ATOM 0 HA LYS A 4 -7.709 -3.242 0.585 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -9.314 -2.372 -1.089 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -8.044 -2.291 -2.294 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -7.781 -4.762 -2.183 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -9.051 -4.843 -0.979 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -10.655 -3.844 -2.602 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -9.385 -3.761 -3.807 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -9.127 -6.236 -3.706 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -10.397 -6.319 -2.501 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -11.245 -6.804 -4.701 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -11.949 -5.376 -4.110 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -10.719 -5.296 -5.278 1.00 0.00 H new ATOM 76 N GLN A 5 -5.015 -2.675 -1.042 1.00 0.00 N ATOM 77 CA GLN A 5 -3.743 -3.250 -1.469 1.00 0.00 C ATOM 78 C GLN A 5 -2.733 -3.258 -0.327 1.00 0.00 C ATOM 79 O GLN A 5 -1.866 -4.129 -0.256 1.00 0.00 O ATOM 80 CB GLN A 5 -3.181 -2.471 -2.661 1.00 0.00 C ATOM 81 CG GLN A 5 -1.852 -3.010 -3.168 1.00 0.00 C ATOM 82 CD GLN A 5 -1.316 -2.224 -4.349 1.00 0.00 C ATOM 83 OE1 GLN A 5 -1.961 -2.137 -5.395 1.00 0.00 O ATOM 84 NE2 GLN A 5 -0.131 -1.649 -4.189 1.00 0.00 N ATOM 0 H GLN A 5 -5.026 -1.656 -0.995 1.00 0.00 H new ATOM 0 HA GLN A 5 -3.925 -4.281 -1.771 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -3.907 -2.494 -3.474 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -3.055 -1.427 -2.375 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -1.122 -2.986 -2.359 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -1.974 -4.054 -3.456 1.00 0.00 H new ATOM 0 HE21 GLN A 5 0.368 -1.747 -3.305 1.00 0.00 H new ATOM 0 HE22 GLN A 5 0.281 -1.109 -4.950 1.00 0.00 H new ATOM 93 N TYR A 6 -2.854 -2.284 0.562 1.00 0.00 N ATOM 94 CA TYR A 6 -1.954 -2.172 1.706 1.00 0.00 C ATOM 95 C TYR A 6 -0.498 -2.122 1.253 1.00 0.00 C ATOM 96 O TYR A 6 0.390 -2.619 1.943 1.00 0.00 O ATOM 97 CB TYR A 6 -2.161 -3.350 2.664 1.00 0.00 C ATOM 98 CG TYR A 6 -3.562 -3.459 3.239 1.00 0.00 C ATOM 99 CD1 TYR A 6 -4.557 -2.540 2.913 1.00 0.00 C ATOM 100 CD2 TYR A 6 -3.886 -4.486 4.117 1.00 0.00 C ATOM 101 CE1 TYR A 6 -5.828 -2.645 3.444 1.00 0.00 C ATOM 102 CE2 TYR A 6 -5.155 -4.597 4.651 1.00 0.00 C ATOM 103 CZ TYR A 6 -6.122 -3.676 4.311 1.00 0.00 C ATOM 104 OH TYR A 6 -7.387 -3.783 4.842 1.00 0.00 O ATOM 0 H TYR A 6 -3.568 -1.557 0.515 1.00 0.00 H new ATOM 0 HA TYR A 6 -2.186 -1.243 2.227 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -1.926 -4.275 2.138 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -1.451 -3.262 3.486 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -4.331 -1.732 2.233 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -3.132 -5.211 4.387 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -6.587 -1.923 3.181 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -5.388 -5.402 5.332 1.00 0.00 H new ATOM 0 HH TYR A 6 -7.429 -4.564 5.433 1.00 0.00 H new ATOM 114 N TRP A 7 -0.269 -1.520 0.086 1.00 0.00 N ATOM 115 CA TRP A 7 1.074 -1.392 -0.486 1.00 0.00 C ATOM 116 C TRP A 7 1.867 -2.692 -0.351 1.00 0.00 C ATOM 117 O TRP A 7 1.315 -3.736 -0.005 1.00 0.00 O ATOM 118 CB TRP A 7 1.835 -0.237 0.177 1.00 0.00 C ATOM 119 CG TRP A 7 2.031 -0.405 1.654 1.00 0.00 C ATOM 120 CD1 TRP A 7 2.698 -1.416 2.284 1.00 0.00 C ATOM 121 CD2 TRP A 7 1.558 0.469 2.685 1.00 0.00 C ATOM 122 NE1 TRP A 7 2.664 -1.226 3.645 1.00 0.00 N ATOM 123 CE2 TRP A 7 1.972 -0.075 3.916 1.00 0.00 C ATOM 124 CE3 TRP A 7 0.826 1.658 2.687 1.00 0.00 C ATOM 125 CZ2 TRP A 7 1.675 0.529 5.134 1.00 0.00 C ATOM 126 CZ3 TRP A 7 0.533 2.259 3.897 1.00 0.00 C ATOM 127 CH2 TRP A 7 0.957 1.693 5.106 1.00 0.00 C ATOM 0 H TRP A 7 -1.005 -1.109 -0.488 1.00 0.00 H new ATOM 0 HA TRP A 7 0.959 -1.177 -1.548 1.00 0.00 H new ATOM 0 HB2 TRP A 7 2.810 -0.137 -0.300 1.00 0.00 H new ATOM 0 HB3 TRP A 7 1.295 0.692 -0.004 1.00 0.00 H new ATOM 0 HD1 TRP A 7 3.181 -2.244 1.786 1.00 0.00 H new ATOM 0 HE1 TRP A 7 3.086 -1.842 4.340 1.00 0.00 H new ATOM 0 HE3 TRP A 7 0.494 2.101 1.759 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 2.000 0.094 6.068 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -0.032 3.179 3.910 1.00 0.00 H new ATOM 0 HH2 TRP A 7 0.712 2.186 6.035 1.00 0.00 H new ATOM 138 N TRP A 8 3.165 -2.622 -0.630 1.00 0.00 N ATOM 139 CA TRP A 8 4.032 -3.791 -0.542 1.00 0.00 C ATOM 140 C TRP A 8 5.453 -3.348 -0.183 1.00 0.00 C ATOM 141 O TRP A 8 5.768 -3.145 0.989 1.00 0.00 O ATOM 142 CB TRP A 8 4.012 -4.554 -1.873 1.00 0.00 C ATOM 143 CG TRP A 8 4.841 -5.811 -1.899 1.00 0.00 C ATOM 144 CD1 TRP A 8 5.014 -6.632 -2.977 1.00 0.00 C ATOM 145 CD2 TRP A 8 5.536 -6.445 -0.805 1.00 0.00 C ATOM 146 NE1 TRP A 8 5.820 -7.692 -2.647 1.00 0.00 N ATOM 147 CE2 TRP A 8 6.146 -7.607 -1.321 1.00 0.00 C ATOM 148 CE3 TRP A 8 5.726 -6.139 0.550 1.00 0.00 C ATOM 149 CZ2 TRP A 8 6.922 -8.457 -0.536 1.00 0.00 C ATOM 150 CZ3 TRP A 8 6.492 -6.989 1.326 1.00 0.00 C ATOM 151 CH2 TRP A 8 7.084 -8.132 0.782 1.00 0.00 C ATOM 0 H TRP A 8 3.640 -1.767 -0.919 1.00 0.00 H new ATOM 0 HA TRP A 8 3.671 -4.460 0.239 1.00 0.00 H new ATOM 0 HB2 TRP A 8 2.980 -4.812 -2.111 1.00 0.00 H new ATOM 0 HB3 TRP A 8 4.364 -3.888 -2.661 1.00 0.00 H new ATOM 0 HD1 TRP A 8 4.578 -6.470 -3.952 1.00 0.00 H new ATOM 0 HE1 TRP A 8 6.127 -8.425 -3.287 1.00 0.00 H new ATOM 0 HE3 TRP A 8 5.281 -5.254 0.980 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 7.379 -9.342 -0.954 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 6.636 -6.765 2.373 1.00 0.00 H new ATOM 0 HH2 TRP A 8 7.681 -8.771 1.415 1.00 0.00 H new ATOM 162 N ARG A 9 6.304 -3.186 -1.190 1.00 0.00 N ATOM 163 CA ARG A 9 7.680 -2.758 -0.966 1.00 0.00 C ATOM 164 C ARG A 9 7.742 -1.284 -0.561 1.00 0.00 C ATOM 165 O ARG A 9 8.393 -0.938 0.425 1.00 0.00 O ATOM 166 CB ARG A 9 8.527 -2.997 -2.219 1.00 0.00 C ATOM 167 CG ARG A 9 8.589 -4.457 -2.643 1.00 0.00 C ATOM 168 CD ARG A 9 9.190 -5.328 -1.552 1.00 0.00 C ATOM 169 NE ARG A 9 9.257 -6.732 -1.948 1.00 0.00 N ATOM 170 CZ ARG A 9 9.743 -7.698 -1.173 1.00 0.00 C ATOM 171 NH1 ARG A 9 10.207 -7.417 0.038 1.00 0.00 N ATOM 172 NH2 ARG A 9 9.765 -8.950 -1.610 1.00 0.00 N ATOM 0 H ARG A 9 6.065 -3.344 -2.169 1.00 0.00 H new ATOM 0 HA ARG A 9 8.085 -3.353 -0.147 1.00 0.00 H new ATOM 0 HB2 ARG A 9 8.121 -2.406 -3.040 1.00 0.00 H new ATOM 0 HB3 ARG A 9 9.540 -2.637 -2.037 1.00 0.00 H new ATOM 0 HG2 ARG A 9 7.586 -4.811 -2.881 1.00 0.00 H new ATOM 0 HG3 ARG A 9 9.184 -4.548 -3.552 1.00 0.00 H new ATOM 0 HD2 ARG A 9 10.192 -4.970 -1.313 1.00 0.00 H new ATOM 0 HD3 ARG A 9 8.594 -5.235 -0.644 1.00 0.00 H new ATOM 0 HE ARG A 9 8.911 -6.987 -2.873 1.00 0.00 H new ATOM 0 HH11 ARG A 9 10.192 -6.456 0.379 1.00 0.00 H new ATOM 0 HH12 ARG A 9 10.578 -8.162 0.627 1.00 0.00 H new ATOM 0 HH21 ARG A 9 9.409 -9.172 -2.540 1.00 0.00 H new ATOM 0 HH22 ARG A 9 10.138 -9.691 -1.016 1.00 0.00 H new ATOM 186 N PRO A 10 7.070 -0.389 -1.312 1.00 0.00 N ATOM 187 CA PRO A 10 7.068 1.043 -1.007 1.00 0.00 C ATOM 188 C PRO A 10 6.154 1.387 0.165 1.00 0.00 C ATOM 189 O PRO A 10 5.004 1.780 -0.027 1.00 0.00 O ATOM 190 CB PRO A 10 6.544 1.673 -2.296 1.00 0.00 C ATOM 191 CG PRO A 10 5.655 0.633 -2.883 1.00 0.00 C ATOM 192 CD PRO A 10 6.261 -0.696 -2.512 1.00 0.00 C ATOM 0 HA PRO A 10 8.054 1.399 -0.709 1.00 0.00 H new ATOM 0 HB2 PRO A 10 5.998 2.594 -2.094 1.00 0.00 H new ATOM 0 HB3 PRO A 10 7.359 1.927 -2.974 1.00 0.00 H new ATOM 0 HG2 PRO A 10 4.641 0.721 -2.492 1.00 0.00 H new ATOM 0 HG3 PRO A 10 5.590 0.742 -3.966 1.00 0.00 H new ATOM 0 HD2 PRO A 10 5.494 -1.440 -2.298 1.00 0.00 H new ATOM 0 HD3 PRO A 10 6.876 -1.095 -3.319 1.00 0.00 H new