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= -0.289 X(o=-0.29,f=-0.35) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -5.675 -2.473 -1.287 1.00 0.00 N ATOM 2 CA GLY A 1 -4.957 -3.632 -1.850 1.00 0.00 C ATOM 3 C GLY A 1 -3.541 -3.248 -2.303 1.00 0.00 C ATOM 4 O GLY A 1 -3.348 -2.838 -3.452 1.00 0.00 O ATOM 0 H1 GLY A 1 -6.628 -2.766 -0.991 1.00 0.00 H new ATOM 0 H2 GLY A 1 -5.154 -2.108 -0.465 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.750 -1.728 -2.008 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -4.899 -4.424 -1.103 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -5.515 -4.032 -2.696 1.00 0.00 H new ATOM 9 N PHE A 2 -2.562 -3.376 -1.389 1.00 0.00 N ATOM 10 CA PHE A 2 -1.151 -3.031 -1.649 1.00 0.00 C ATOM 11 C PHE A 2 -0.348 -3.710 -0.488 1.00 0.00 C ATOM 12 O PHE A 2 -0.098 -3.086 0.550 1.00 0.00 O ATOM 13 CB PHE A 2 -1.005 -1.450 -1.634 1.00 0.00 C ATOM 14 CG PHE A 2 0.150 -0.949 -2.510 1.00 0.00 C ATOM 15 CD1 PHE A 2 1.458 -0.911 -2.013 1.00 0.00 C ATOM 16 CD2 PHE A 2 -0.101 -0.509 -3.814 1.00 0.00 C ATOM 17 CE1 PHE A 2 2.498 -0.438 -2.810 1.00 0.00 C ATOM 18 CE2 PHE A 2 0.941 -0.033 -4.607 1.00 0.00 C ATOM 19 CZ PHE A 2 2.239 0.001 -4.104 1.00 0.00 C ATOM 0 H PHE A 2 -2.728 -3.723 -0.444 1.00 0.00 H new ATOM 0 HA PHE A 2 -0.784 -3.374 -2.616 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -1.937 -1.001 -1.978 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -0.849 -1.114 -0.609 1.00 0.00 H new ATOM 0 HD1 PHE A 2 1.662 -1.250 -1.008 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -1.106 -0.538 -4.208 1.00 0.00 H new ATOM 0 HE1 PHE A 2 3.506 -0.412 -2.423 1.00 0.00 H new ATOM 0 HE2 PHE A 2 0.742 0.310 -5.612 1.00 0.00 H new ATOM 0 HZ PHE A 2 3.046 0.369 -4.720 1.00 0.00 H new ATOM 29 N ALA A 3 0.080 -4.982 -0.672 1.00 0.00 N ATOM 30 CA ALA A 3 1.124 -5.604 0.216 1.00 0.00 C ATOM 31 C ALA A 3 2.501 -5.488 -0.509 1.00 0.00 C ATOM 32 O ALA A 3 2.952 -6.409 -1.198 1.00 0.00 O ATOM 33 CB ALA A 3 0.795 -7.099 0.593 1.00 0.00 C ATOM 0 H ALA A 3 -0.266 -5.597 -1.409 1.00 0.00 H new ATOM 0 HA ALA A 3 1.147 -5.068 1.165 1.00 0.00 H new ATOM 0 HB1 ALA A 3 1.583 -7.494 1.234 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -0.158 -7.140 1.121 1.00 0.00 H new ATOM 0 HB3 ALA A 3 0.732 -7.698 -0.316 1.00 0.00 H new ATOM 39 N SER A 4 3.162 -4.329 -0.317 1.00 0.00 N ATOM 40 CA SER A 4 4.519 -4.022 -0.838 1.00 0.00 C ATOM 41 C SER A 4 4.932 -2.655 -0.231 1.00 0.00 C ATOM 42 O SER A 4 4.148 -1.701 -0.190 1.00 0.00 O ATOM 43 CB SER A 4 4.611 -3.948 -2.381 1.00 0.00 C ATOM 44 OG SER A 4 5.954 -3.753 -2.810 1.00 0.00 O ATOM 0 H SER A 4 2.761 -3.558 0.217 1.00 0.00 H new ATOM 0 HA SER A 4 5.183 -4.837 -0.550 1.00 0.00 H new ATOM 0 HB2 SER A 4 4.218 -4.867 -2.815 1.00 0.00 H new ATOM 0 HB3 SER A 4 3.988 -3.131 -2.746 1.00 0.00 H new ATOM 0 HG SER A 4 5.982 -3.712 -3.789 1.00 0.00 H new ATOM 50 N LEU A 5 6.193 -2.559 0.205 1.00 0.00 N ATOM 51 CA LEU A 5 6.747 -1.333 0.832 1.00 0.00 C ATOM 52 C LEU A 5 7.229 -0.306 -0.263 1.00 0.00 C ATOM 53 O LEU A 5 7.931 -0.758 -1.175 1.00 0.00 O ATOM 54 CB LEU A 5 7.928 -1.768 1.745 1.00 0.00 C ATOM 55 CG LEU A 5 7.544 -2.331 3.143 1.00 0.00 C ATOM 56 CD1 LEU A 5 8.720 -3.107 3.767 1.00 0.00 C ATOM 57 CD2 LEU A 5 7.074 -1.228 4.115 1.00 0.00 C ATOM 0 H LEU A 5 6.865 -3.323 0.138 1.00 0.00 H new ATOM 0 HA LEU A 5 5.980 -0.829 1.419 1.00 0.00 H new ATOM 0 HB2 LEU A 5 8.507 -2.526 1.218 1.00 0.00 H new ATOM 0 HB3 LEU A 5 8.583 -0.909 1.890 1.00 0.00 H new ATOM 0 HG LEU A 5 6.707 -3.011 2.982 1.00 0.00 H new ATOM 0 HD11 LEU A 5 8.425 -3.490 4.744 1.00 0.00 H new ATOM 0 HD12 LEU A 5 8.992 -3.939 3.118 1.00 0.00 H new ATOM 0 HD13 LEU A 5 9.575 -2.441 3.881 1.00 0.00 H new ATOM 0 HD21 LEU A 5 6.818 -1.675 5.076 1.00 0.00 H new ATOM 0 HD22 LEU A 5 7.874 -0.501 4.254 1.00 0.00 H new ATOM 0 HD23 LEU A 5 6.198 -0.729 3.702 1.00 0.00 H new HETATM 69 N 2MT A 6 6.893 1.039 -0.249 1.00 0.00 N HETATM 70 CA 2MT A 6 6.171 1.678 0.904 1.00 0.00 C HETATM 71 C 2MT A 6 4.612 1.353 0.843 1.00 0.00 C HETATM 72 O 2MT A 6 4.115 1.140 -0.271 1.00 0.00 O HETATM 73 CB 2MT A 6 6.356 3.223 0.747 1.00 0.00 C HETATM 74 SG 2MT A 6 6.380 3.511 -1.017 1.00 0.00 S HETATM 75 CD1 2MT A 6 7.194 1.954 -1.404 1.00 0.00 C HETATM 76 CD2 2MT A 6 8.700 2.272 -1.552 1.00 0.00 C HETATM 77 CD3 2MT A 6 6.572 1.511 -2.750 1.00 0.00 C HETATM 0 HD33 2MT A 6 6.951 0.525 -3.019 1.00 0.00 H new HETATM 0 HD32 2MT A 6 5.487 1.469 -2.653 1.00 0.00 H new HETATM 0 HD31 2MT A 6 6.839 2.227 -3.527 1.00 0.00 H new HETATM 0 HD23 2MT A 6 9.060 2.757 -0.645 1.00 0.00 H new HETATM 0 HD22 2MT A 6 9.253 1.347 -1.712 1.00 0.00 H new HETATM 0 HD21 2MT A 6 8.850 2.936 -2.403 1.00 0.00 H new HETATM 0 HB3 2MT A 6 5.542 3.768 1.225 1.00 0.00 H new HETATM 0 HB2 2MT A 6 7.282 3.559 1.214 1.00 0.00 H new HETATM 0 HA 2MT A 6 6.567 1.304 1.848 1.00 0.00 H new ATOM 87 N ILE A 7 3.807 1.261 1.948 1.00 0.00 N ATOM 88 CA ILE A 7 2.424 0.702 1.888 1.00 0.00 C ATOM 89 C ILE A 7 1.460 1.855 1.469 1.00 0.00 C ATOM 90 O ILE A 7 1.079 2.707 2.278 1.00 0.00 O ATOM 91 CB ILE A 7 2.096 -0.004 3.257 1.00 0.00 C ATOM 92 CG1 ILE A 7 2.904 -1.320 3.478 1.00 0.00 C ATOM 93 CG2 ILE A 7 0.593 -0.249 3.490 1.00 0.00 C ATOM 94 CD1 ILE A 7 2.489 -2.563 2.672 1.00 0.00 C ATOM 0 H ILE A 7 4.092 1.564 2.879 1.00 0.00 H new ATOM 0 HA ILE A 7 2.306 -0.078 1.136 1.00 0.00 H new ATOM 0 HB ILE A 7 2.421 0.717 4.007 1.00 0.00 H new ATOM 0 HG12 ILE A 7 3.950 -1.111 3.256 1.00 0.00 H new ATOM 0 HG13 ILE A 7 2.847 -1.574 4.537 1.00 0.00 H new ATOM 0 HG21 ILE A 7 0.449 -0.738 4.453 1.00 0.00 H new ATOM 0 HG22 ILE A 7 0.064 0.704 3.484 1.00 0.00 H new ATOM 0 HG23 ILE A 7 0.201 -0.886 2.697 1.00 0.00 H new ATOM 0 HD11 ILE A 7 3.140 -3.398 2.931 1.00 0.00 H new ATOM 0 HD12 ILE A 7 1.456 -2.821 2.907 1.00 0.00 H new ATOM 0 HD13 ILE A 7 2.577 -2.352 1.606 1.00 0.00 H new ATOM 106 N LEU A 8 1.074 1.824 0.184 1.00 0.00 N ATOM 107 CA LEU A 8 0.187 2.819 -0.442 1.00 0.00 C ATOM 108 C LEU A 8 -1.216 2.176 -0.632 1.00 0.00 C ATOM 109 O LEU A 8 -1.563 1.730 -1.732 1.00 0.00 O ATOM 110 CB LEU A 8 0.864 3.231 -1.780 1.00 0.00 C ATOM 111 CG LEU A 8 2.196 4.033 -1.658 1.00 0.00 C ATOM 112 CD1 LEU A 8 3.173 3.635 -2.776 1.00 0.00 C ATOM 113 CD2 LEU A 8 1.963 5.555 -1.622 1.00 0.00 C ATOM 0 H LEU A 8 1.375 1.094 -0.461 1.00 0.00 H new ATOM 0 HA LEU A 8 0.040 3.714 0.163 1.00 0.00 H new ATOM 0 HB2 LEU A 8 1.059 2.328 -2.358 1.00 0.00 H new ATOM 0 HB3 LEU A 8 0.155 3.829 -2.353 1.00 0.00 H new ATOM 0 HG LEU A 8 2.648 3.770 -0.702 1.00 0.00 H new ATOM 0 HD11 LEU A 8 4.096 4.206 -2.673 1.00 0.00 H new ATOM 0 HD12 LEU A 8 3.395 2.570 -2.703 1.00 0.00 H new ATOM 0 HD13 LEU A 8 2.722 3.846 -3.746 1.00 0.00 H new ATOM 0 HD21 LEU A 8 2.921 6.068 -1.536 1.00 0.00 H new ATOM 0 HD22 LEU A 8 1.464 5.869 -2.539 1.00 0.00 H new ATOM 0 HD23 LEU A 8 1.339 5.807 -0.765 1.00 0.00 H new ATOM 125 N LYS A 9 -2.005 2.080 0.460 1.00 0.00 N ATOM 126 CA LYS A 9 -3.184 1.160 0.501 1.00 0.00 C ATOM 127 C LYS A 9 -4.434 1.853 -0.117 1.00 0.00 C ATOM 128 O LYS A 9 -4.989 2.788 0.469 1.00 0.00 O ATOM 129 CB LYS A 9 -3.461 0.596 1.927 1.00 0.00 C ATOM 130 CG LYS A 9 -4.459 -0.587 1.938 1.00 0.00 C ATOM 131 CD LYS A 9 -4.674 -1.201 3.337 1.00 0.00 C ATOM 132 CE LYS A 9 -5.700 -2.352 3.383 1.00 0.00 C ATOM 133 NZ LYS A 9 -5.240 -3.576 2.698 1.00 0.00 N ATOM 0 H LYS A 9 -1.859 2.615 1.316 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.944 0.290 -0.111 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -2.520 0.271 2.370 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -3.851 1.396 2.557 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -5.418 -0.246 1.549 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.098 -1.362 1.262 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -3.718 -1.569 3.708 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -4.999 -0.415 4.018 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -5.923 -2.589 4.423 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -6.631 -2.017 2.926 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -5.975 -4.309 2.766 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -5.054 -3.364 1.697 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -4.367 -3.918 3.148 1.00 0.00 H new ATOM 146 N ASN A 10 -4.889 1.352 -1.281 1.00 0.00 N ATOM 147 CA ASN A 10 -6.039 1.851 -2.024 1.00 0.00 C ATOM 148 C ASN A 10 -7.301 1.032 -1.627 1.00 0.00 C ATOM 149 O ASN A 10 -7.601 -0.010 -2.218 1.00 0.00 O ATOM 150 CB ASN A 10 -5.593 1.728 -3.514 1.00 0.00 C ATOM 151 CG ASN A 10 -4.877 0.465 -4.090 1.00 0.00 C ATOM 152 OD1 ASN A 10 -3.656 0.340 -4.007 1.00 0.00 O ATOM 153 ND2 ASN A 10 -5.605 -0.477 -4.671 1.00 0.00 N ATOM 0 H ASN A 10 -4.441 0.558 -1.739 1.00 0.00 H new ATOM 0 HA ASN A 10 -6.326 2.882 -1.817 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -6.488 1.877 -4.117 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -4.933 2.573 -3.709 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -5.153 -1.309 -5.051 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -6.617 -0.370 -4.738 1.00 0.00 H new ATOM 160 N GLY A 11 -8.008 1.505 -0.583 1.00 0.00 N ATOM 161 CA GLY A 11 -9.124 0.756 0.033 1.00 0.00 C ATOM 162 C GLY A 11 -8.623 -0.154 1.160 1.00 0.00 C ATOM 163 O GLY A 11 -8.520 0.209 2.332 1.00 0.00 O ATOM 164 OXT GLY A 11 -8.298 -1.408 0.708 1.00 0.00 O ATOM 0 H GLY A 11 -7.826 2.408 -0.145 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -9.862 1.455 0.427 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -9.627 0.157 -0.726 1.00 0.00 H new TER 169 GLY A 11