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 -4.912 -6.217 -1.865 1.00 0.00 N ATOM 2 CA GLY A 1 -4.919 -4.785 -1.513 1.00 0.00 C ATOM 3 C GLY A 1 -3.601 -4.103 -1.910 1.00 0.00 C ATOM 4 O GLY A 1 -3.438 -3.697 -3.065 1.00 0.00 O ATOM 0 H1 GLY A 1 -5.816 -6.648 -1.584 1.00 0.00 H new ATOM 0 H2 GLY A 1 -4.783 -6.321 -2.892 1.00 0.00 H new ATOM 0 H3 GLY A 1 -4.132 -6.693 -1.368 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.751 -4.290 -2.013 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -5.079 -4.673 -0.441 1.00 0.00 H new ATOM 9 N PHE A 2 -2.679 -3.966 -0.942 1.00 0.00 N ATOM 10 CA PHE A 2 -1.348 -3.370 -1.166 1.00 0.00 C ATOM 11 C PHE A 2 -0.454 -3.928 -0.011 1.00 0.00 C ATOM 12 O PHE A 2 -0.342 -3.310 1.054 1.00 0.00 O ATOM 13 CB PHE A 2 -1.469 -1.789 -1.117 1.00 0.00 C ATOM 14 CG PHE A 2 -0.412 -1.099 -1.993 1.00 0.00 C ATOM 15 CD1 PHE A 2 0.924 -1.028 -1.581 1.00 0.00 C ATOM 16 CD2 PHE A 2 -0.774 -0.569 -3.236 1.00 0.00 C ATOM 17 CE1 PHE A 2 1.883 -0.443 -2.405 1.00 0.00 C ATOM 18 CE2 PHE A 2 0.187 0.016 -4.057 1.00 0.00 C ATOM 19 CZ PHE A 2 1.515 0.075 -3.642 1.00 0.00 C ATOM 0 H PHE A 2 -2.835 -4.266 0.020 1.00 0.00 H new ATOM 0 HA PHE A 2 -0.920 -3.618 -2.137 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -2.464 -1.492 -1.449 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -1.362 -1.450 -0.087 1.00 0.00 H new ATOM 0 HD1 PHE A 2 1.212 -1.428 -0.620 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -1.803 -0.614 -3.560 1.00 0.00 H new ATOM 0 HE1 PHE A 2 2.913 -0.392 -2.083 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -0.098 0.424 -5.016 1.00 0.00 H new ATOM 0 HZ PHE A 2 2.260 0.524 -4.282 1.00 0.00 H new ATOM 29 N ALA A 3 0.194 -5.091 -0.228 1.00 0.00 N ATOM 30 CA ALA A 3 1.323 -5.551 0.647 1.00 0.00 C ATOM 31 C ALA A 3 2.636 -5.466 -0.189 1.00 0.00 C ATOM 32 O ALA A 3 3.082 -6.445 -0.797 1.00 0.00 O ATOM 33 CB ALA A 3 1.073 -7.001 1.203 1.00 0.00 C ATOM 0 H ALA A 3 -0.032 -5.731 -0.989 1.00 0.00 H new ATOM 0 HA ALA A 3 1.402 -4.909 1.524 1.00 0.00 H new ATOM 0 HB1 ALA A 3 1.912 -7.299 1.832 1.00 0.00 H new ATOM 0 HB2 ALA A 3 0.156 -7.012 1.792 1.00 0.00 H new ATOM 0 HB3 ALA A 3 0.978 -7.698 0.371 1.00 0.00 H new ATOM 39 N SER A 4 3.257 -4.269 -0.184 1.00 0.00 N ATOM 40 CA SER A 4 4.586 -4.006 -0.794 1.00 0.00 C ATOM 41 C SER A 4 5.040 -2.610 -0.300 1.00 0.00 C ATOM 42 O SER A 4 4.274 -1.641 -0.304 1.00 0.00 O ATOM 43 CB SER A 4 4.596 -4.038 -2.338 1.00 0.00 C ATOM 44 OG SER A 4 5.918 -3.907 -2.847 1.00 0.00 O ATOM 0 H SER A 4 2.847 -3.442 0.250 1.00 0.00 H new ATOM 0 HA SER A 4 5.261 -4.805 -0.487 1.00 0.00 H new ATOM 0 HB2 SER A 4 4.160 -4.974 -2.688 1.00 0.00 H new ATOM 0 HB3 SER A 4 3.973 -3.232 -2.725 1.00 0.00 H new ATOM 0 HG SER A 4 5.895 -3.932 -3.826 1.00 0.00 H new ATOM 50 N LEU A 5 6.308 -2.526 0.112 1.00 0.00 N ATOM 51 CA LEU A 5 6.853 -1.354 0.842 1.00 0.00 C ATOM 52 C LEU A 5 7.449 -0.277 -0.140 1.00 0.00 C ATOM 53 O LEU A 5 8.221 -0.696 -1.011 1.00 0.00 O ATOM 54 CB LEU A 5 7.938 -1.886 1.819 1.00 0.00 C ATOM 55 CG LEU A 5 7.428 -2.565 3.124 1.00 0.00 C ATOM 56 CD1 LEU A 5 8.559 -3.361 3.805 1.00 0.00 C ATOM 57 CD2 LEU A 5 6.825 -1.557 4.126 1.00 0.00 C ATOM 0 H LEU A 5 6.994 -3.264 -0.046 1.00 0.00 H new ATOM 0 HA LEU A 5 6.056 -0.851 1.389 1.00 0.00 H new ATOM 0 HB2 LEU A 5 8.558 -2.603 1.282 1.00 0.00 H new ATOM 0 HB3 LEU A 5 8.583 -1.053 2.098 1.00 0.00 H new ATOM 0 HG LEU A 5 6.631 -3.245 2.824 1.00 0.00 H new ATOM 0 HD11 LEU A 5 8.180 -3.827 4.715 1.00 0.00 H new ATOM 0 HD12 LEU A 5 8.921 -4.133 3.126 1.00 0.00 H new ATOM 0 HD13 LEU A 5 9.378 -2.687 4.057 1.00 0.00 H new ATOM 0 HD21 LEU A 5 6.486 -2.087 5.016 1.00 0.00 H new ATOM 0 HD22 LEU A 5 7.582 -0.825 4.406 1.00 0.00 H new ATOM 0 HD23 LEU A 5 5.980 -1.046 3.664 1.00 0.00 H new HETATM 69 N 2MT A 6 7.150 1.077 -0.072 1.00 0.00 N HETATM 70 CA 2MT A 6 6.311 1.670 1.029 1.00 0.00 C HETATM 71 C 2MT A 6 4.762 1.385 0.772 1.00 0.00 C HETATM 72 O 2MT A 6 4.417 1.174 -0.398 1.00 0.00 O HETATM 73 CB 2MT A 6 6.540 3.217 0.981 1.00 0.00 C HETATM 74 SG 2MT A 6 6.763 3.602 -0.749 1.00 0.00 S HETATM 75 CD1 2MT A 6 7.585 2.049 -1.136 1.00 0.00 C HETATM 76 CD2 2MT A 6 7.096 1.705 -2.563 1.00 0.00 C HETATM 77 CD3 2MT A 6 9.104 2.335 -1.108 1.00 0.00 C HETATM 0 HD33 2MT A 6 9.377 2.759 -0.141 1.00 0.00 H new HETATM 0 HD32 2MT A 6 9.652 1.406 -1.265 1.00 0.00 H new HETATM 0 HD31 2MT A 6 9.356 3.042 -1.898 1.00 0.00 H new HETATM 0 HD23 2MT A 6 7.480 0.727 -2.853 1.00 0.00 H new HETATM 0 HD22 2MT A 6 6.006 1.686 -2.580 1.00 0.00 H new HETATM 0 HD21 2MT A 6 7.457 2.459 -3.263 1.00 0.00 H new HETATM 0 HB3 2MT A 6 5.688 3.755 1.398 1.00 0.00 H new HETATM 0 HB2 2MT A 6 7.415 3.504 1.565 1.00 0.00 H new HETATM 0 HA 2MT A 6 6.589 1.237 1.990 1.00 0.00 H new ATOM 87 N ILE A 7 3.792 1.373 1.741 1.00 0.00 N ATOM 88 CA ILE A 7 2.411 0.880 1.482 1.00 0.00 C ATOM 89 C ILE A 7 1.478 2.113 1.325 1.00 0.00 C ATOM 90 O ILE A 7 1.189 2.837 2.284 1.00 0.00 O ATOM 91 CB ILE A 7 2.011 -0.119 2.636 1.00 0.00 C ATOM 92 CG1 ILE A 7 2.850 -1.434 2.605 1.00 0.00 C ATOM 93 CG2 ILE A 7 0.506 -0.445 2.614 1.00 0.00 C ATOM 94 CD1 ILE A 7 2.738 -2.361 3.826 1.00 0.00 C ATOM 0 H ILE A 7 3.945 1.697 2.696 1.00 0.00 H new ATOM 0 HA ILE A 7 2.326 0.314 0.555 1.00 0.00 H new ATOM 0 HB ILE A 7 2.238 0.395 3.570 1.00 0.00 H new ATOM 0 HG12 ILE A 7 2.559 -2.001 1.721 1.00 0.00 H new ATOM 0 HG13 ILE A 7 3.899 -1.164 2.479 1.00 0.00 H new ATOM 0 HG21 ILE A 7 0.271 -1.136 3.424 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -0.067 0.473 2.743 1.00 0.00 H new ATOM 0 HG23 ILE A 7 0.247 -0.904 1.660 1.00 0.00 H new ATOM 0 HD11 ILE A 7 3.369 -3.237 3.677 1.00 0.00 H new ATOM 0 HD12 ILE A 7 3.063 -1.827 4.719 1.00 0.00 H new ATOM 0 HD13 ILE A 7 1.702 -2.677 3.949 1.00 0.00 H new ATOM 106 N LEU A 8 0.939 2.248 0.102 1.00 0.00 N ATOM 107 CA LEU A 8 -0.086 3.236 -0.242 1.00 0.00 C ATOM 108 C LEU A 8 -1.491 2.657 0.087 1.00 0.00 C ATOM 109 O LEU A 8 -1.991 1.766 -0.611 1.00 0.00 O ATOM 110 CB LEU A 8 0.133 3.430 -1.763 1.00 0.00 C ATOM 111 CG LEU A 8 1.469 4.068 -2.264 1.00 0.00 C ATOM 112 CD1 LEU A 8 2.844 3.510 -1.828 1.00 0.00 C ATOM 113 CD2 LEU A 8 1.448 3.993 -3.788 1.00 0.00 C ATOM 0 H LEU A 8 1.211 1.661 -0.686 1.00 0.00 H new ATOM 0 HA LEU A 8 -0.022 4.177 0.305 1.00 0.00 H new ATOM 0 HB2 LEU A 8 0.038 2.452 -2.236 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -0.685 4.045 -2.137 1.00 0.00 H new ATOM 0 HG LEU A 8 1.444 5.049 -1.789 1.00 0.00 H new ATOM 0 HD11 LEU A 8 3.638 4.098 -2.289 1.00 0.00 H new ATOM 0 HD12 LEU A 8 2.933 3.568 -0.743 1.00 0.00 H new ATOM 0 HD13 LEU A 8 2.932 2.471 -2.144 1.00 0.00 H new ATOM 0 HD21 LEU A 8 2.364 4.428 -4.186 1.00 0.00 H new ATOM 0 HD22 LEU A 8 1.376 2.951 -4.100 1.00 0.00 H new ATOM 0 HD23 LEU A 8 0.589 4.546 -4.168 1.00 0.00 H new ATOM 125 N LYS A 9 -2.092 3.142 1.189 1.00 0.00 N ATOM 126 CA LYS A 9 -3.379 2.607 1.708 1.00 0.00 C ATOM 127 C LYS A 9 -4.145 3.788 2.378 1.00 0.00 C ATOM 128 O LYS A 9 -3.929 4.063 3.564 1.00 0.00 O ATOM 129 CB LYS A 9 -3.096 1.414 2.671 1.00 0.00 C ATOM 130 CG LYS A 9 -4.326 0.632 3.192 1.00 0.00 C ATOM 131 CD LYS A 9 -5.187 -0.110 2.139 1.00 0.00 C ATOM 132 CE LYS A 9 -4.480 -1.179 1.277 1.00 0.00 C ATOM 133 NZ LYS A 9 -3.991 -2.335 2.053 1.00 0.00 N ATOM 0 H LYS A 9 -1.710 3.907 1.745 1.00 0.00 H new ATOM 0 HA LYS A 9 -4.010 2.207 0.914 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -2.439 0.712 2.158 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.546 1.795 3.531 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -3.978 -0.100 3.921 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.971 1.331 3.725 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -6.017 -0.589 2.658 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -5.617 0.634 1.469 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -5.171 -1.532 0.512 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -3.639 -0.718 0.759 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -3.528 -3.012 1.413 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -3.308 -2.010 2.766 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -4.792 -2.799 2.527 1.00 0.00 H new ATOM 146 N ASN A 10 -5.040 4.480 1.633 1.00 0.00 N ATOM 147 CA ASN A 10 -5.872 5.583 2.190 1.00 0.00 C ATOM 148 C ASN A 10 -7.217 4.991 2.702 1.00 0.00 C ATOM 149 O ASN A 10 -8.067 4.578 1.905 1.00 0.00 O ATOM 150 CB ASN A 10 -6.068 6.731 1.154 1.00 0.00 C ATOM 151 CG ASN A 10 -6.603 8.045 1.760 1.00 0.00 C ATOM 152 OD1 ASN A 10 -5.870 8.796 2.403 1.00 0.00 O ATOM 153 ND2 ASN A 10 -7.879 8.351 1.572 1.00 0.00 N ATOM 0 H ASN A 10 -5.207 4.296 0.644 1.00 0.00 H new ATOM 0 HA ASN A 10 -5.358 6.041 3.035 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -5.114 6.931 0.665 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -6.758 6.393 0.380 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -8.259 9.214 1.961 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -8.481 7.724 1.038 1.00 0.00 H new ATOM 160 N GLY A 11 -7.385 4.958 4.034 1.00 0.00 N ATOM 161 CA GLY A 11 -8.603 4.412 4.660 1.00 0.00 C ATOM 162 C GLY A 11 -8.476 4.453 6.182 1.00 0.00 C ATOM 163 O GLY A 11 -8.016 3.526 6.848 1.00 0.00 O ATOM 164 OXT GLY A 11 -8.936 5.632 6.711 1.00 0.00 O ATOM 0 H GLY A 11 -6.693 5.303 4.699 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -9.473 4.988 4.344 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -8.763 3.386 4.328 1.00 0.00 H new TER 169 GLY A 11