USER MOD reduce.3.24.130724 H: found=0, std=0, add=88, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 87 hydrogens (9 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 NoAdj-H: A 6 2MT H : A 6 2MT N : A 5 LEU C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.404 -9.996 3.925 1.00 0.00 N ATOM 2 CA GLY A 1 -1.092 -10.554 2.747 1.00 0.00 C ATOM 3 C GLY A 1 -0.205 -10.484 1.495 1.00 0.00 C ATOM 4 O GLY A 1 0.637 -11.363 1.285 1.00 0.00 O ATOM 0 H1 GLY A 1 -1.029 -10.058 4.754 1.00 0.00 H new ATOM 0 H2 GLY A 1 0.466 -10.536 4.107 1.00 0.00 H new ATOM 0 H3 GLY A 1 -0.163 -9.000 3.747 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -1.368 -11.590 2.942 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -2.017 -10.006 2.570 1.00 0.00 H new ATOM 9 N PHE A 2 -0.413 -9.446 0.665 1.00 0.00 N ATOM 10 CA PHE A 2 0.412 -9.200 -0.539 1.00 0.00 C ATOM 11 C PHE A 2 0.361 -7.660 -0.797 1.00 0.00 C ATOM 12 O PHE A 2 -0.469 -7.165 -1.568 1.00 0.00 O ATOM 13 CB PHE A 2 -0.193 -10.038 -1.744 1.00 0.00 C ATOM 14 CG PHE A 2 0.872 -10.412 -2.784 1.00 0.00 C ATOM 15 CD1 PHE A 2 1.609 -11.593 -2.641 1.00 0.00 C ATOM 16 CD2 PHE A 2 1.127 -9.572 -3.875 1.00 0.00 C ATOM 17 CE1 PHE A 2 2.586 -11.929 -3.575 1.00 0.00 C ATOM 18 CE2 PHE A 2 2.105 -9.911 -4.808 1.00 0.00 C ATOM 19 CZ PHE A 2 2.833 -11.088 -4.658 1.00 0.00 C ATOM 0 H PHE A 2 -1.152 -8.757 0.805 1.00 0.00 H new ATOM 0 HA PHE A 2 1.450 -9.512 -0.421 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -0.655 -10.946 -1.357 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -0.982 -9.460 -2.226 1.00 0.00 H new ATOM 0 HD1 PHE A 2 1.419 -12.247 -1.803 1.00 0.00 H new ATOM 0 HD2 PHE A 2 0.564 -8.658 -3.994 1.00 0.00 H new ATOM 0 HE1 PHE A 2 3.152 -12.841 -3.460 1.00 0.00 H new ATOM 0 HE2 PHE A 2 2.298 -9.260 -5.648 1.00 0.00 H new ATOM 0 HZ PHE A 2 3.590 -11.350 -5.382 1.00 0.00 H new ATOM 29 N ALA A 3 1.273 -6.908 -0.149 1.00 0.00 N ATOM 30 CA ALA A 3 1.402 -5.434 -0.359 1.00 0.00 C ATOM 31 C ALA A 3 2.886 -5.055 -0.084 1.00 0.00 C ATOM 32 O ALA A 3 3.371 -5.208 1.044 1.00 0.00 O ATOM 33 CB ALA A 3 0.459 -4.665 0.628 1.00 0.00 C ATOM 0 H ALA A 3 1.936 -7.288 0.526 1.00 0.00 H new ATOM 0 HA ALA A 3 1.117 -5.164 -1.376 1.00 0.00 H new ATOM 0 HB1 ALA A 3 0.561 -3.592 0.467 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -0.574 -4.962 0.450 1.00 0.00 H new ATOM 0 HB3 ALA A 3 0.734 -4.905 1.655 1.00 0.00 H new ATOM 39 N SER A 4 3.610 -4.565 -1.112 1.00 0.00 N ATOM 40 CA SER A 4 5.055 -4.226 -1.001 1.00 0.00 C ATOM 41 C SER A 4 5.292 -2.771 -0.504 1.00 0.00 C ATOM 42 O SER A 4 4.559 -1.843 -0.866 1.00 0.00 O ATOM 43 CB SER A 4 5.740 -4.473 -2.369 1.00 0.00 C ATOM 44 OG SER A 4 5.238 -3.620 -3.395 1.00 0.00 O ATOM 0 H SER A 4 3.218 -4.392 -2.038 1.00 0.00 H new ATOM 0 HA SER A 4 5.500 -4.874 -0.246 1.00 0.00 H new ATOM 0 HB2 SER A 4 6.814 -4.319 -2.266 1.00 0.00 H new ATOM 0 HB3 SER A 4 5.594 -5.513 -2.662 1.00 0.00 H new ATOM 0 HG SER A 4 5.702 -3.813 -4.237 1.00 0.00 H new ATOM 50 N LEU A 5 6.362 -2.584 0.292 1.00 0.00 N ATOM 51 CA LEU A 5 6.735 -1.278 0.882 1.00 0.00 C ATOM 52 C LEU A 5 7.223 -0.238 -0.203 1.00 0.00 C ATOM 53 O LEU A 5 7.953 -0.663 -1.106 1.00 0.00 O ATOM 54 CB LEU A 5 7.845 -1.545 1.940 1.00 0.00 C ATOM 55 CG LEU A 5 7.341 -1.948 3.353 1.00 0.00 C ATOM 56 CD1 LEU A 5 6.487 -3.226 3.391 1.00 0.00 C ATOM 57 CD2 LEU A 5 8.510 -2.048 4.352 1.00 0.00 C ATOM 0 H LEU A 5 6.999 -3.339 0.547 1.00 0.00 H new ATOM 0 HA LEU A 5 5.857 -0.827 1.344 1.00 0.00 H new ATOM 0 HB2 LEU A 5 8.496 -2.336 1.566 1.00 0.00 H new ATOM 0 HB3 LEU A 5 8.456 -0.647 2.034 1.00 0.00 H new ATOM 0 HG LEU A 5 6.672 -1.141 3.653 1.00 0.00 H new ATOM 0 HD11 LEU A 5 6.181 -3.429 4.417 1.00 0.00 H new ATOM 0 HD12 LEU A 5 5.603 -3.091 2.768 1.00 0.00 H new ATOM 0 HD13 LEU A 5 7.071 -4.065 3.014 1.00 0.00 H new ATOM 0 HD21 LEU A 5 8.127 -2.332 5.332 1.00 0.00 H new ATOM 0 HD22 LEU A 5 9.219 -2.801 4.008 1.00 0.00 H new ATOM 0 HD23 LEU A 5 9.011 -1.083 4.423 1.00 0.00 H new HETATM 69 N 2MT A 6 6.846 1.091 -0.175 1.00 0.00 N HETATM 70 CA 2MT A 6 6.106 1.680 0.988 1.00 0.00 C HETATM 71 C 2MT A 6 4.557 1.305 0.933 1.00 0.00 C HETATM 72 O 2MT A 6 4.074 0.989 -0.163 1.00 0.00 O HETATM 73 CB 2MT A 6 6.255 3.230 0.868 1.00 0.00 C HETATM 74 SG 2MT A 6 6.263 3.558 -0.890 1.00 0.00 S HETATM 75 CD1 2MT A 6 7.126 2.035 -1.311 1.00 0.00 C HETATM 76 CD2 2MT A 6 6.518 1.598 -2.664 1.00 0.00 C HETATM 77 CD3 2MT A 6 8.622 2.400 -1.449 1.00 0.00 C HETATM 0 HD33 2MT A 6 8.966 2.879 -0.532 1.00 0.00 H new HETATM 0 HD32 2MT A 6 9.203 1.494 -1.625 1.00 0.00 H new HETATM 0 HD31 2MT A 6 8.754 3.084 -2.287 1.00 0.00 H new HETATM 0 HD23 2MT A 6 6.924 0.627 -2.949 1.00 0.00 H new HETATM 0 HD22 2MT A 6 5.435 1.525 -2.569 1.00 0.00 H new HETATM 0 HD21 2MT A 6 6.767 2.333 -3.429 1.00 0.00 H new HETATM 0 HB3 2MT A 6 5.431 3.745 1.362 1.00 0.00 H new HETATM 0 HB2 2MT A 6 7.175 3.576 1.338 1.00 0.00 H new HETATM 0 HA 2MT A 6 6.510 1.295 1.925 1.00 0.00 H new ATOM 87 N ILE A 7 3.749 1.284 2.037 1.00 0.00 N ATOM 88 CA ILE A 7 2.344 0.791 1.994 1.00 0.00 C ATOM 89 C ILE A 7 1.461 2.018 1.608 1.00 0.00 C ATOM 90 O ILE A 7 1.223 2.919 2.420 1.00 0.00 O ATOM 91 CB ILE A 7 2.009 0.110 3.368 1.00 0.00 C ATOM 92 CG1 ILE A 7 2.828 -1.188 3.650 1.00 0.00 C ATOM 93 CG2 ILE A 7 0.505 -0.162 3.543 1.00 0.00 C ATOM 94 CD1 ILE A 7 2.638 -2.378 2.693 1.00 0.00 C ATOM 0 H ILE A 7 4.048 1.601 2.959 1.00 0.00 H new ATOM 0 HA ILE A 7 2.158 0.017 1.250 1.00 0.00 H new ATOM 0 HB ILE A 7 2.315 0.846 4.112 1.00 0.00 H new ATOM 0 HG12 ILE A 7 3.885 -0.924 3.650 1.00 0.00 H new ATOM 0 HG13 ILE A 7 2.584 -1.526 4.657 1.00 0.00 H new ATOM 0 HG21 ILE A 7 0.331 -0.634 4.510 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -0.043 0.779 3.494 1.00 0.00 H new ATOM 0 HG23 ILE A 7 0.160 -0.824 2.749 1.00 0.00 H new ATOM 0 HD11 ILE A 7 3.269 -3.207 3.013 1.00 0.00 H new ATOM 0 HD12 ILE A 7 1.594 -2.691 2.705 1.00 0.00 H new ATOM 0 HD13 ILE A 7 2.916 -2.080 1.682 1.00 0.00 H new ATOM 106 N LEU A 8 1.002 2.027 0.345 1.00 0.00 N ATOM 107 CA LEU A 8 0.355 3.196 -0.281 1.00 0.00 C ATOM 108 C LEU A 8 -1.173 3.181 -0.009 1.00 0.00 C ATOM 109 O LEU A 8 -1.900 2.326 -0.527 1.00 0.00 O ATOM 110 CB LEU A 8 0.692 3.139 -1.796 1.00 0.00 C ATOM 111 CG LEU A 8 2.165 3.500 -2.167 1.00 0.00 C ATOM 112 CD1 LEU A 8 2.661 2.649 -3.348 1.00 0.00 C ATOM 113 CD2 LEU A 8 2.345 5.004 -2.446 1.00 0.00 C ATOM 0 H LEU A 8 1.069 1.220 -0.275 1.00 0.00 H new ATOM 0 HA LEU A 8 0.722 4.132 0.139 1.00 0.00 H new ATOM 0 HB2 LEU A 8 0.479 2.134 -2.161 1.00 0.00 H new ATOM 0 HB3 LEU A 8 0.025 3.819 -2.325 1.00 0.00 H new ATOM 0 HG LEU A 8 2.780 3.266 -1.298 1.00 0.00 H new ATOM 0 HD11 LEU A 8 3.689 2.921 -3.586 1.00 0.00 H new ATOM 0 HD12 LEU A 8 2.617 1.593 -3.080 1.00 0.00 H new ATOM 0 HD13 LEU A 8 2.028 2.829 -4.217 1.00 0.00 H new ATOM 0 HD21 LEU A 8 3.386 5.205 -2.699 1.00 0.00 H new ATOM 0 HD22 LEU A 8 1.705 5.299 -3.278 1.00 0.00 H new ATOM 0 HD23 LEU A 8 2.071 5.574 -1.558 1.00 0.00 H new ATOM 125 N LYS A 9 -1.631 4.136 0.821 1.00 0.00 N ATOM 126 CA LYS A 9 -3.059 4.262 1.214 1.00 0.00 C ATOM 127 C LYS A 9 -3.585 5.622 0.660 1.00 0.00 C ATOM 128 O LYS A 9 -3.339 6.666 1.277 1.00 0.00 O ATOM 129 CB LYS A 9 -3.174 4.137 2.761 1.00 0.00 C ATOM 130 CG LYS A 9 -4.628 4.102 3.292 1.00 0.00 C ATOM 131 CD LYS A 9 -4.760 3.931 4.822 1.00 0.00 C ATOM 132 CE LYS A 9 -4.275 5.105 5.700 1.00 0.00 C ATOM 133 NZ LYS A 9 -5.091 6.325 5.548 1.00 0.00 N ATOM 0 H LYS A 9 -1.028 4.844 1.241 1.00 0.00 H new ATOM 0 HA LYS A 9 -3.676 3.468 0.793 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -2.662 3.229 3.079 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.652 4.976 3.221 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -5.128 5.026 3.000 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -5.158 3.285 2.803 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -5.809 3.745 5.053 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -4.206 3.038 5.113 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -4.287 4.797 6.745 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -3.240 5.335 5.447 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -4.714 7.074 6.163 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -5.061 6.642 4.558 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -6.075 6.120 5.816 1.00 0.00 H new ATOM 146 N ASN A 10 -4.317 5.620 -0.480 1.00 0.00 N ATOM 147 CA ASN A 10 -4.963 6.849 -1.022 1.00 0.00 C ATOM 148 C ASN A 10 -6.358 7.014 -0.351 1.00 0.00 C ATOM 149 O ASN A 10 -7.287 6.250 -0.636 1.00 0.00 O ATOM 150 CB ASN A 10 -5.032 6.828 -2.579 1.00 0.00 C ATOM 151 CG ASN A 10 -5.366 8.194 -3.215 1.00 0.00 C ATOM 152 OD1 ASN A 10 -4.520 9.085 -3.292 1.00 0.00 O ATOM 153 ND2 ASN A 10 -6.591 8.388 -3.682 1.00 0.00 N ATOM 0 H ASN A 10 -4.477 4.785 -1.044 1.00 0.00 H new ATOM 0 HA ASN A 10 -4.358 7.722 -0.778 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -4.075 6.482 -2.969 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -5.784 6.102 -2.889 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -6.839 9.281 -4.109 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -7.286 7.645 -3.614 1.00 0.00 H new ATOM 160 N GLY A 11 -6.468 8.000 0.557 1.00 0.00 N ATOM 161 CA GLY A 11 -7.687 8.214 1.365 1.00 0.00 C ATOM 162 C GLY A 11 -7.518 7.635 2.772 1.00 0.00 C ATOM 163 O GLY A 11 -7.188 8.310 3.747 1.00 0.00 O ATOM 164 OXT GLY A 11 -7.777 6.288 2.815 1.00 0.00 O ATOM 0 H GLY A 11 -5.722 8.668 0.752 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.903 9.280 1.430 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -8.540 7.745 0.875 1.00 0.00 H new TER 169 GLY A 11