USER MOD reduce.3.24.130724 H: found=0, std=0, add=79, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 80 hydrogens (13 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 3 THR OG1 : rot 180:sc= 1.06 USER MOD Set 1.2: A 5 SER OG : rot -114:sc= 1.28 USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N NLE A 1 -1.462 -7.670 0.926 1.00 0.00 N HETATM 2 CA NLE A 1 -1.882 -6.417 0.245 1.00 0.00 C HETATM 3 C NLE A 1 -1.368 -5.188 0.986 1.00 0.00 C HETATM 4 O NLE A 1 -0.982 -5.269 2.151 1.00 0.00 O HETATM 5 CB NLE A 1 -3.410 -6.391 0.172 1.00 0.00 C HETATM 6 CG NLE A 1 -3.956 -6.582 -1.234 1.00 0.00 C HETATM 7 CD NLE A 1 -5.212 -7.438 -1.232 1.00 0.00 C HETATM 8 CE NLE A 1 -5.111 -8.583 -2.215 1.00 0.00 C HETATM 0 HN2 NLE A 1 -1.734 -8.575 0.542 1.00 0.00 H new HETATM 0 HG3 NLE A 1 -4.178 -5.610 -1.675 1.00 0.00 H new HETATM 0 HG2 NLE A 1 -3.196 -7.050 -1.860 1.00 0.00 H new HETATM 0 HE3 NLE A 1 -4.968 -8.188 -3.221 1.00 0.00 H new HETATM 0 HE2 NLE A 1 -4.264 -9.216 -1.950 1.00 0.00 H new HETATM 0 HE1 NLE A 1 -6.028 -9.171 -2.184 1.00 0.00 H new HETATM 0 HD3 NLE A 1 -5.382 -7.833 -0.230 1.00 0.00 H new HETATM 0 HD2 NLE A 1 -6.074 -6.819 -1.481 1.00 0.00 H new HETATM 0 HB3 NLE A 1 -3.809 -7.173 0.817 1.00 0.00 H new HETATM 0 HB2 NLE A 1 -3.768 -5.440 0.566 1.00 0.00 H new HETATM 0 HA NLE A 1 -1.458 -6.395 -0.759 1.00 0.00 H new HETATM 0 H NLE A 1 -0.902 -7.625 1.777 1.00 0.00 H new ATOM 22 N CYS A 2 -1.368 -4.048 0.301 1.00 0.00 N ATOM 23 CA CYS A 2 -0.901 -2.801 0.895 1.00 0.00 C ATOM 24 C CYS A 2 -2.076 -1.910 1.283 1.00 0.00 C ATOM 25 O CYS A 2 -3.205 -2.129 0.845 1.00 0.00 O ATOM 26 CB CYS A 2 0.015 -2.060 -0.079 1.00 0.00 C ATOM 27 SG CYS A 2 1.744 -2.637 -0.062 1.00 0.00 S ATOM 0 H CYS A 2 -1.686 -3.963 -0.664 1.00 0.00 H new ATOM 0 HA CYS A 2 -0.340 -3.045 1.797 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -0.383 -2.168 -1.088 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.004 -0.996 0.159 1.00 0.00 H new ATOM 32 N THR A 3 -1.803 -0.905 2.108 1.00 0.00 N ATOM 33 CA THR A 3 -2.839 0.020 2.556 1.00 0.00 C ATOM 34 C THR A 3 -3.169 1.034 1.466 1.00 0.00 C ATOM 35 O THR A 3 -2.328 1.355 0.627 1.00 0.00 O ATOM 36 CB THR A 3 -2.390 0.746 3.825 1.00 0.00 C ATOM 37 OG1 THR A 3 -1.426 1.738 3.520 1.00 0.00 O ATOM 38 CG2 THR A 3 -1.785 -0.178 4.860 1.00 0.00 C ATOM 0 H THR A 3 -0.874 -0.710 2.480 1.00 0.00 H new ATOM 0 HA THR A 3 -3.737 -0.557 2.775 1.00 0.00 H new ATOM 0 HB THR A 3 -3.295 1.189 4.241 1.00 0.00 H new ATOM 0 HG1 THR A 3 -1.152 2.193 4.344 1.00 0.00 H new ATOM 0 HG21 THR A 3 -1.488 0.400 5.735 1.00 0.00 H new ATOM 0 HG22 THR A 3 -2.520 -0.927 5.153 1.00 0.00 H new ATOM 0 HG23 THR A 3 -0.910 -0.674 4.438 1.00 0.00 H new ATOM 46 N ALA A 4 -4.399 1.537 1.486 1.00 0.00 N ATOM 47 CA ALA A 4 -4.840 2.516 0.500 1.00 0.00 C ATOM 48 C ALA A 4 -4.120 3.846 0.687 1.00 0.00 C ATOM 49 O ALA A 4 -4.751 4.880 0.911 1.00 0.00 O ATOM 50 CB ALA A 4 -6.346 2.711 0.588 1.00 0.00 C ATOM 0 H ALA A 4 -5.108 1.283 2.174 1.00 0.00 H new ATOM 0 HA ALA A 4 -4.591 2.135 -0.491 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -6.662 3.445 -0.154 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.848 1.762 0.397 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.609 3.066 1.584 1.00 0.00 H new ATOM 56 N SER A 5 -2.794 3.814 0.594 1.00 0.00 N ATOM 57 CA SER A 5 -1.987 5.018 0.753 1.00 0.00 C ATOM 58 C SER A 5 -1.210 5.324 -0.523 1.00 0.00 C ATOM 59 O SER A 5 -1.068 4.468 -1.396 1.00 0.00 O ATOM 60 CB SER A 5 -1.020 4.857 1.927 1.00 0.00 C ATOM 61 OG SER A 5 -0.386 3.591 1.896 1.00 0.00 O ATOM 0 H SER A 5 -2.256 2.967 0.409 1.00 0.00 H new ATOM 0 HA SER A 5 -2.659 5.852 0.956 1.00 0.00 H new ATOM 0 HB2 SER A 5 -0.267 5.645 1.893 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.561 4.973 2.866 1.00 0.00 H new ATOM 0 HG SER A 5 -0.667 3.065 2.674 1.00 0.00 H new ATOM 67 N ILE A 6 -0.712 6.551 -0.627 1.00 0.00 N ATOM 68 CA ILE A 6 0.050 6.971 -1.796 1.00 0.00 C ATOM 69 C ILE A 6 1.426 7.498 -1.399 1.00 0.00 C ATOM 70 O ILE A 6 1.537 8.548 -0.765 1.00 0.00 O ATOM 71 CB ILE A 6 -0.694 8.064 -2.586 1.00 0.00 C ATOM 72 CG1 ILE A 6 -2.207 7.865 -2.476 1.00 0.00 C ATOM 73 CG2 ILE A 6 -0.258 8.055 -4.044 1.00 0.00 C ATOM 74 CD1 ILE A 6 -2.812 8.500 -1.243 1.00 0.00 C ATOM 0 H ILE A 6 -0.823 7.273 0.085 1.00 0.00 H new ATOM 0 HA ILE A 6 0.170 6.090 -2.427 1.00 0.00 H new ATOM 0 HB ILE A 6 -0.442 9.034 -2.158 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -2.686 8.283 -3.362 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -2.425 6.797 -2.469 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -0.793 8.833 -4.589 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.814 8.242 -4.104 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -0.483 7.084 -4.485 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -3.887 8.319 -1.231 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -2.361 8.065 -0.351 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -2.625 9.574 -1.258 1.00 0.00 H new ATOM 86 N PRO A 7 2.499 6.775 -1.764 1.00 0.00 N ATOM 87 CA PRO A 7 2.400 5.522 -2.518 1.00 0.00 C ATOM 88 C PRO A 7 1.959 4.352 -1.643 1.00 0.00 C ATOM 89 O PRO A 7 2.197 4.342 -0.436 1.00 0.00 O ATOM 90 CB PRO A 7 3.826 5.307 -3.019 1.00 0.00 C ATOM 91 CG PRO A 7 4.685 5.957 -1.990 1.00 0.00 C ATOM 92 CD PRO A 7 3.899 7.131 -1.468 1.00 0.00 C ATOM 0 HA PRO A 7 1.655 5.577 -3.312 1.00 0.00 H new ATOM 0 HB2 PRO A 7 4.057 4.246 -3.116 1.00 0.00 H new ATOM 0 HB3 PRO A 7 3.974 5.757 -4.001 1.00 0.00 H new ATOM 0 HG2 PRO A 7 4.925 5.261 -1.186 1.00 0.00 H new ATOM 0 HG3 PRO A 7 5.631 6.283 -2.422 1.00 0.00 H new ATOM 0 HD2 PRO A 7 4.058 7.276 -0.399 1.00 0.00 H new ATOM 0 HD3 PRO A 7 4.189 8.058 -1.962 1.00 0.00 H new ATOM 100 N PRO A 8 1.308 3.348 -2.248 1.00 0.00 N ATOM 101 CA PRO A 8 0.831 2.163 -1.528 1.00 0.00 C ATOM 102 C PRO A 8 1.948 1.469 -0.756 1.00 0.00 C ATOM 103 O PRO A 8 3.009 1.177 -1.308 1.00 0.00 O ATOM 104 CB PRO A 8 0.304 1.253 -2.640 1.00 0.00 C ATOM 105 CG PRO A 8 -0.012 2.172 -3.769 1.00 0.00 C ATOM 106 CD PRO A 8 0.990 3.289 -3.685 1.00 0.00 C ATOM 0 HA PRO A 8 0.080 2.417 -0.780 1.00 0.00 H new ATOM 0 HB2 PRO A 8 1.049 0.512 -2.930 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -0.581 0.706 -2.316 1.00 0.00 H new ATOM 0 HG2 PRO A 8 0.060 1.654 -4.726 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -1.030 2.554 -3.689 1.00 0.00 H new ATOM 0 HD2 PRO A 8 1.876 3.081 -4.285 1.00 0.00 H new ATOM 0 HD3 PRO A 8 0.575 4.230 -4.045 1.00 0.00 H new ATOM 114 N GLN A 9 1.702 1.205 0.523 1.00 0.00 N ATOM 115 CA GLN A 9 2.688 0.543 1.370 1.00 0.00 C ATOM 116 C GLN A 9 2.062 -0.626 2.122 1.00 0.00 C ATOM 117 O GLN A 9 0.857 -0.642 2.375 1.00 0.00 O ATOM 118 CB GLN A 9 3.288 1.540 2.364 1.00 0.00 C ATOM 119 CG GLN A 9 4.530 1.020 3.070 1.00 0.00 C ATOM 120 CD GLN A 9 5.790 1.207 2.247 1.00 0.00 C ATOM 121 OE1 GLN A 9 6.352 2.301 2.190 1.00 0.00 O ATOM 122 NE2 GLN A 9 6.239 0.137 1.602 1.00 0.00 N ATOM 0 H GLN A 9 0.829 1.439 0.996 1.00 0.00 H new ATOM 0 HA GLN A 9 3.480 0.157 0.729 1.00 0.00 H new ATOM 0 HB2 GLN A 9 3.538 2.461 1.837 1.00 0.00 H new ATOM 0 HB3 GLN A 9 2.535 1.794 3.110 1.00 0.00 H new ATOM 0 HG2 GLN A 9 4.644 1.535 4.024 1.00 0.00 H new ATOM 0 HG3 GLN A 9 4.400 -0.039 3.293 1.00 0.00 H new ATOM 0 HE21 GLN A 9 5.741 -0.750 1.678 1.00 0.00 H new ATOM 0 HE22 GLN A 9 7.082 0.202 1.031 1.00 0.00 H new ATOM 131 N CYS A 10 2.888 -1.605 2.476 1.00 0.00 N ATOM 132 CA CYS A 10 2.416 -2.780 3.199 1.00 0.00 C ATOM 133 C CYS A 10 3.032 -2.841 4.594 1.00 0.00 C ATOM 134 O CYS A 10 3.965 -2.102 4.904 1.00 0.00 O ATOM 135 CB CYS A 10 2.755 -4.053 2.423 1.00 0.00 C ATOM 136 SG CYS A 10 1.665 -4.367 0.996 1.00 0.00 S ATOM 0 H CYS A 10 3.888 -1.608 2.274 1.00 0.00 H new ATOM 0 HA CYS A 10 1.333 -2.704 3.301 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.785 -3.989 2.073 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.702 -4.904 3.102 1.00 0.00 H new ATOM 141 N TYR A 11 2.503 -3.729 5.429 1.00 0.00 N ATOM 142 CA TYR A 11 3.000 -3.887 6.791 1.00 0.00 C ATOM 143 C TYR A 11 3.994 -5.041 6.876 1.00 0.00 C ATOM 144 O TYR A 11 4.130 -5.778 5.877 1.00 0.00 O ATOM 145 CB TYR A 11 1.838 -4.126 7.757 1.00 0.00 C ATOM 146 CG TYR A 11 1.267 -5.524 7.682 1.00 0.00 C ATOM 147 CD1 TYR A 11 2.013 -6.623 8.090 1.00 0.00 C ATOM 148 CD2 TYR A 11 -0.019 -5.746 7.204 1.00 0.00 C ATOM 149 CE1 TYR A 11 1.494 -7.902 8.024 1.00 0.00 C ATOM 150 CE2 TYR A 11 -0.545 -7.022 7.135 1.00 0.00 C ATOM 151 CZ TYR A 11 0.215 -8.096 7.545 1.00 0.00 C ATOM 152 OH TYR A 11 -0.304 -9.368 7.477 1.00 0.00 O ATOM 153 OXT TYR A 11 4.628 -5.197 7.940 1.00 0.00 O ATOM 0 H TYR A 11 1.731 -4.350 5.187 1.00 0.00 H new ATOM 0 HA TYR A 11 3.513 -2.968 7.073 1.00 0.00 H new ATOM 0 HB2 TYR A 11 2.178 -3.935 8.775 1.00 0.00 H new ATOM 0 HB3 TYR A 11 1.046 -3.407 7.545 1.00 0.00 H new ATOM 0 HD1 TYR A 11 3.015 -6.475 8.465 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -0.617 -4.907 6.881 1.00 0.00 H new ATOM 0 HE1 TYR A 11 2.087 -8.745 8.346 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -1.547 -7.177 6.762 1.00 0.00 H new ATOM 0 HH TYR A 11 -1.215 -9.331 7.118 1.00 0.00 H new TER 163 TYR A 11