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 Set 1.1: A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 6:sc= 0.366 USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -5.513 -4.581 -3.623 1.00 0.00 N ATOM 2 CA GLY A 1 -4.356 -5.377 -3.174 1.00 0.00 C ATOM 3 C GLY A 1 -3.056 -4.564 -3.250 1.00 0.00 C ATOM 4 O GLY A 1 -2.545 -4.318 -4.347 1.00 0.00 O ATOM 0 H1 GLY A 1 -6.376 -5.157 -3.560 1.00 0.00 H new ATOM 0 H2 GLY A 1 -5.613 -3.741 -3.018 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.367 -4.282 -4.608 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -4.518 -5.712 -2.150 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -4.265 -6.271 -3.791 1.00 0.00 H new ATOM 9 N PHE A 2 -2.524 -4.158 -2.083 1.00 0.00 N ATOM 10 CA PHE A 2 -1.240 -3.440 -1.992 1.00 0.00 C ATOM 11 C PHE A 2 -0.659 -3.770 -0.576 1.00 0.00 C ATOM 12 O PHE A 2 -0.884 -3.038 0.394 1.00 0.00 O ATOM 13 CB PHE A 2 -1.491 -1.885 -2.193 1.00 0.00 C ATOM 14 CG PHE A 2 -0.288 -1.188 -2.848 1.00 0.00 C ATOM 15 CD1 PHE A 2 0.880 -0.931 -2.117 1.00 0.00 C ATOM 16 CD2 PHE A 2 -0.348 -0.814 -4.195 1.00 0.00 C ATOM 17 CE1 PHE A 2 1.968 -0.312 -2.727 1.00 0.00 C ATOM 18 CE2 PHE A 2 0.742 -0.192 -4.801 1.00 0.00 C ATOM 19 CZ PHE A 2 1.898 0.058 -4.067 1.00 0.00 C ATOM 0 H PHE A 2 -2.970 -4.318 -1.180 1.00 0.00 H new ATOM 0 HA PHE A 2 -0.531 -3.743 -2.763 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -2.376 -1.738 -2.811 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -1.696 -1.423 -1.227 1.00 0.00 H new ATOM 0 HD1 PHE A 2 0.936 -1.214 -1.076 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -1.243 -1.008 -4.768 1.00 0.00 H new ATOM 0 HE1 PHE A 2 2.867 -0.119 -2.160 1.00 0.00 H new ATOM 0 HE2 PHE A 2 0.690 0.096 -5.841 1.00 0.00 H new ATOM 0 HZ PHE A 2 2.742 0.540 -4.538 1.00 0.00 H new ATOM 29 N ALA A 3 0.117 -4.867 -0.472 1.00 0.00 N ATOM 30 CA ALA A 3 1.077 -5.062 0.660 1.00 0.00 C ATOM 31 C ALA A 3 2.492 -5.148 0.016 1.00 0.00 C ATOM 32 O ALA A 3 2.989 -6.233 -0.307 1.00 0.00 O ATOM 33 CB ALA A 3 0.719 -6.347 1.490 1.00 0.00 C ATOM 0 H ALA A 3 0.107 -5.632 -1.146 1.00 0.00 H new ATOM 0 HA ALA A 3 1.033 -4.238 1.372 1.00 0.00 H new ATOM 0 HB1 ALA A 3 1.433 -6.464 2.306 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -0.286 -6.248 1.899 1.00 0.00 H new ATOM 0 HB3 ALA A 3 0.762 -7.222 0.842 1.00 0.00 H new ATOM 39 N SER A 4 3.123 -3.972 -0.184 1.00 0.00 N ATOM 40 CA SER A 4 4.439 -3.835 -0.862 1.00 0.00 C ATOM 41 C SER A 4 5.026 -2.476 -0.403 1.00 0.00 C ATOM 42 O SER A 4 4.392 -1.432 -0.587 1.00 0.00 O ATOM 43 CB SER A 4 4.317 -3.856 -2.408 1.00 0.00 C ATOM 44 OG SER A 4 3.908 -5.133 -2.882 1.00 0.00 O ATOM 0 H SER A 4 2.734 -3.080 0.122 1.00 0.00 H new ATOM 0 HA SER A 4 5.078 -4.677 -0.595 1.00 0.00 H new ATOM 0 HB2 SER A 4 3.599 -3.101 -2.727 1.00 0.00 H new ATOM 0 HB3 SER A 4 5.276 -3.592 -2.853 1.00 0.00 H new ATOM 0 HG SER A 4 3.696 -5.712 -2.120 1.00 0.00 H new ATOM 50 N LEU A 5 6.232 -2.480 0.196 1.00 0.00 N ATOM 51 CA LEU A 5 6.806 -1.279 0.861 1.00 0.00 C ATOM 52 C LEU A 5 7.342 -0.211 -0.167 1.00 0.00 C ATOM 53 O LEU A 5 8.086 -0.640 -1.056 1.00 0.00 O ATOM 54 CB LEU A 5 7.934 -1.747 1.826 1.00 0.00 C ATOM 55 CG LEU A 5 7.473 -2.246 3.227 1.00 0.00 C ATOM 56 CD1 LEU A 5 8.564 -3.106 3.895 1.00 0.00 C ATOM 57 CD2 LEU A 5 7.082 -1.084 4.164 1.00 0.00 C ATOM 0 H LEU A 5 6.835 -3.302 0.237 1.00 0.00 H new ATOM 0 HA LEU A 5 6.015 -0.778 1.419 1.00 0.00 H new ATOM 0 HB2 LEU A 5 8.489 -2.550 1.341 1.00 0.00 H new ATOM 0 HB3 LEU A 5 8.629 -0.920 1.968 1.00 0.00 H new ATOM 0 HG LEU A 5 6.585 -2.856 3.060 1.00 0.00 H new ATOM 0 HD11 LEU A 5 8.216 -3.441 4.872 1.00 0.00 H new ATOM 0 HD12 LEU A 5 8.778 -3.972 3.269 1.00 0.00 H new ATOM 0 HD13 LEU A 5 9.471 -2.513 4.017 1.00 0.00 H new ATOM 0 HD21 LEU A 5 6.768 -1.484 5.128 1.00 0.00 H new ATOM 0 HD22 LEU A 5 7.940 -0.427 4.306 1.00 0.00 H new ATOM 0 HD23 LEU A 5 6.262 -0.519 3.721 1.00 0.00 H new HETATM 69 N 2MT A 6 7.014 1.138 -0.125 1.00 0.00 N HETATM 70 CA 2MT A 6 6.218 1.753 0.996 1.00 0.00 C HETATM 71 C 2MT A 6 4.665 1.478 0.795 1.00 0.00 C HETATM 72 O 2MT A 6 4.242 1.418 -0.367 1.00 0.00 O HETATM 73 CB 2MT A 6 6.446 3.299 0.909 1.00 0.00 C HETATM 74 SG 2MT A 6 6.594 3.649 -0.837 1.00 0.00 S HETATM 75 CD1 2MT A 6 7.400 2.088 -1.227 1.00 0.00 C HETATM 76 CD2 2MT A 6 8.917 2.382 -1.274 1.00 0.00 C HETATM 77 CD3 2MT A 6 6.850 1.709 -2.622 1.00 0.00 C HETATM 0 HD33 2MT A 6 7.225 0.726 -2.906 1.00 0.00 H new HETATM 0 HD32 2MT A 6 5.761 1.687 -2.590 1.00 0.00 H new HETATM 0 HD31 2MT A 6 7.177 2.447 -3.355 1.00 0.00 H new HETATM 0 HD23 2MT A 6 9.231 2.828 -0.330 1.00 0.00 H new HETATM 0 HD22 2MT A 6 9.463 1.452 -1.435 1.00 0.00 H new HETATM 0 HD21 2MT A 6 9.129 3.073 -2.090 1.00 0.00 H new HETATM 0 HB3 2MT A 6 5.614 3.846 1.352 1.00 0.00 H new HETATM 0 HB2 2MT A 6 7.345 3.596 1.448 1.00 0.00 H new HETATM 0 HA 2MT A 6 6.530 1.333 1.952 1.00 0.00 H new ATOM 87 N ILE A 7 3.803 1.205 1.822 1.00 0.00 N ATOM 88 CA ILE A 7 2.493 0.537 1.601 1.00 0.00 C ATOM 89 C ILE A 7 1.445 1.655 1.310 1.00 0.00 C ATOM 90 O ILE A 7 0.953 2.335 2.217 1.00 0.00 O ATOM 91 CB ILE A 7 2.192 -0.372 2.851 1.00 0.00 C ATOM 92 CG1 ILE A 7 3.213 -1.544 3.016 1.00 0.00 C ATOM 93 CG2 ILE A 7 0.759 -0.928 2.797 1.00 0.00 C ATOM 94 CD1 ILE A 7 3.146 -2.342 4.328 1.00 0.00 C ATOM 0 H ILE A 7 3.994 1.436 2.797 1.00 0.00 H new ATOM 0 HA ILE A 7 2.473 -0.133 0.741 1.00 0.00 H new ATOM 0 HB ILE A 7 2.297 0.272 3.724 1.00 0.00 H new ATOM 0 HG12 ILE A 7 3.070 -2.239 2.188 1.00 0.00 H new ATOM 0 HG13 ILE A 7 4.219 -1.135 2.918 1.00 0.00 H new ATOM 0 HG21 ILE A 7 0.578 -1.552 3.672 1.00 0.00 H new ATOM 0 HG22 ILE A 7 0.048 -0.102 2.787 1.00 0.00 H new ATOM 0 HG23 ILE A 7 0.634 -1.525 1.893 1.00 0.00 H new ATOM 0 HD11 ILE A 7 3.905 -3.125 4.317 1.00 0.00 H new ATOM 0 HD12 ILE A 7 3.326 -1.674 5.170 1.00 0.00 H new ATOM 0 HD13 ILE A 7 2.159 -2.794 4.429 1.00 0.00 H new ATOM 106 N LEU A 8 1.111 1.791 0.016 1.00 0.00 N ATOM 107 CA LEU A 8 0.169 2.796 -0.502 1.00 0.00 C ATOM 108 C LEU A 8 -1.224 2.122 -0.661 1.00 0.00 C ATOM 109 O LEU A 8 -1.555 1.589 -1.725 1.00 0.00 O ATOM 110 CB LEU A 8 0.765 3.315 -1.840 1.00 0.00 C ATOM 111 CG LEU A 8 2.071 4.163 -1.725 1.00 0.00 C ATOM 112 CD1 LEU A 8 3.030 3.867 -2.891 1.00 0.00 C ATOM 113 CD2 LEU A 8 1.778 5.671 -1.605 1.00 0.00 C ATOM 0 H LEU A 8 1.497 1.192 -0.714 1.00 0.00 H new ATOM 0 HA LEU A 8 0.029 3.648 0.164 1.00 0.00 H new ATOM 0 HB2 LEU A 8 0.968 2.457 -2.481 1.00 0.00 H new ATOM 0 HB3 LEU A 8 0.008 3.917 -2.343 1.00 0.00 H new ATOM 0 HG LEU A 8 2.566 3.865 -0.801 1.00 0.00 H new ATOM 0 HD11 LEU A 8 3.930 4.472 -2.784 1.00 0.00 H new ATOM 0 HD12 LEU A 8 3.299 2.811 -2.882 1.00 0.00 H new ATOM 0 HD13 LEU A 8 2.541 4.108 -3.835 1.00 0.00 H new ATOM 0 HD21 LEU A 8 2.717 6.219 -1.528 1.00 0.00 H new ATOM 0 HD22 LEU A 8 1.233 6.007 -2.487 1.00 0.00 H new ATOM 0 HD23 LEU A 8 1.176 5.855 -0.715 1.00 0.00 H new ATOM 125 N LYS A 9 -2.002 2.104 0.438 1.00 0.00 N ATOM 126 CA LYS A 9 -3.204 1.239 0.565 1.00 0.00 C ATOM 127 C LYS A 9 -4.385 2.113 1.082 1.00 0.00 C ATOM 128 O LYS A 9 -4.434 2.420 2.279 1.00 0.00 O ATOM 129 CB LYS A 9 -2.859 0.048 1.511 1.00 0.00 C ATOM 130 CG LYS A 9 -3.985 -0.974 1.802 1.00 0.00 C ATOM 131 CD LYS A 9 -4.480 -1.776 0.582 1.00 0.00 C ATOM 132 CE LYS A 9 -5.589 -2.776 0.953 1.00 0.00 C ATOM 133 NZ LYS A 9 -6.049 -3.533 -0.224 1.00 0.00 N ATOM 0 H LYS A 9 -1.822 2.681 1.260 1.00 0.00 H new ATOM 0 HA LYS A 9 -3.509 0.814 -0.391 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -2.016 -0.492 1.080 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.522 0.459 2.463 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -3.630 -1.675 2.557 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.833 -0.442 2.234 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -4.853 -1.087 -0.176 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -3.642 -2.314 0.139 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -5.219 -3.468 1.710 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -6.430 -2.241 1.394 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -6.796 -4.198 0.061 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -6.425 -2.874 -0.935 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -5.251 -4.062 -0.630 1.00 0.00 H new ATOM 146 N ASN A 10 -5.357 2.466 0.208 1.00 0.00 N ATOM 147 CA ASN A 10 -6.655 3.049 0.643 1.00 0.00 C ATOM 148 C ASN A 10 -7.672 1.882 0.822 1.00 0.00 C ATOM 149 O ASN A 10 -8.296 1.432 -0.145 1.00 0.00 O ATOM 150 CB ASN A 10 -7.135 4.156 -0.343 1.00 0.00 C ATOM 151 CG ASN A 10 -8.254 5.057 0.219 1.00 0.00 C ATOM 152 OD1 ASN A 10 -8.007 5.950 1.029 1.00 0.00 O ATOM 153 ND2 ASN A 10 -9.496 4.848 -0.194 1.00 0.00 N ATOM 0 H ASN A 10 -5.270 2.359 -0.803 1.00 0.00 H new ATOM 0 HA ASN A 10 -6.551 3.558 1.601 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -6.283 4.779 -0.615 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -7.489 3.683 -1.259 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -10.256 5.429 0.160 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -9.692 4.106 -0.866 1.00 0.00 H new ATOM 160 N GLY A 11 -7.795 1.387 2.066 1.00 0.00 N ATOM 161 CA GLY A 11 -8.636 0.215 2.371 1.00 0.00 C ATOM 162 C GLY A 11 -8.235 -0.372 3.723 1.00 0.00 C ATOM 163 O GLY A 11 -7.342 -1.209 3.860 1.00 0.00 O ATOM 164 OXT GLY A 11 -8.981 0.140 4.755 1.00 0.00 O ATOM 0 H GLY A 11 -7.321 1.781 2.879 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -9.687 0.504 2.387 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -8.524 -0.537 1.590 1.00 0.00 H new TER 169 GLY A 11