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 38:sc= 0.469 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=0.33) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -4.269 -6.029 -3.206 1.00 0.00 N ATOM 2 CA GLY A 1 -4.295 -4.595 -2.862 1.00 0.00 C ATOM 3 C GLY A 1 -2.912 -3.952 -3.040 1.00 0.00 C ATOM 4 O GLY A 1 -2.547 -3.571 -4.157 1.00 0.00 O ATOM 0 H1 GLY A 1 -5.218 -6.435 -3.076 1.00 0.00 H new ATOM 0 H2 GLY A 1 -3.977 -6.143 -4.198 1.00 0.00 H new ATOM 0 H3 GLY A 1 -3.594 -6.522 -2.588 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.021 -4.081 -3.492 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -4.625 -4.472 -1.830 1.00 0.00 H new ATOM 9 N PHE A 2 -2.161 -3.818 -1.933 1.00 0.00 N ATOM 10 CA PHE A 2 -0.787 -3.282 -1.949 1.00 0.00 C ATOM 11 C PHE A 2 -0.094 -3.893 -0.685 1.00 0.00 C ATOM 12 O PHE A 2 -0.065 -3.271 0.383 1.00 0.00 O ATOM 13 CB PHE A 2 -0.868 -1.696 -1.905 1.00 0.00 C ATOM 14 CG PHE A 2 0.258 -1.038 -2.712 1.00 0.00 C ATOM 15 CD1 PHE A 2 1.521 -0.825 -2.146 1.00 0.00 C ATOM 16 CD2 PHE A 2 0.032 -0.666 -4.042 1.00 0.00 C ATOM 17 CE1 PHE A 2 2.537 -0.241 -2.900 1.00 0.00 C ATOM 18 CE2 PHE A 2 1.050 -0.082 -4.791 1.00 0.00 C ATOM 19 CZ PHE A 2 2.302 0.128 -4.221 1.00 0.00 C ATOM 0 H PHE A 2 -2.488 -4.078 -1.002 1.00 0.00 H new ATOM 0 HA PHE A 2 -0.217 -3.540 -2.842 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -1.832 -1.372 -2.297 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -0.816 -1.359 -0.870 1.00 0.00 H new ATOM 0 HD1 PHE A 2 1.708 -1.114 -1.122 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -0.937 -0.833 -4.490 1.00 0.00 H new ATOM 0 HE1 PHE A 2 3.508 -0.074 -2.458 1.00 0.00 H new ATOM 0 HE2 PHE A 2 0.868 0.208 -5.815 1.00 0.00 H new ATOM 0 HZ PHE A 2 3.092 0.578 -4.804 1.00 0.00 H new ATOM 29 N ALA A 3 0.497 -5.103 -0.820 1.00 0.00 N ATOM 30 CA ALA A 3 1.485 -5.622 0.185 1.00 0.00 C ATOM 31 C ALA A 3 2.894 -5.582 -0.479 1.00 0.00 C ATOM 32 O ALA A 3 3.400 -6.574 -1.013 1.00 0.00 O ATOM 33 CB ALA A 3 1.107 -7.066 0.682 1.00 0.00 C ATOM 0 H ALA A 3 0.318 -5.738 -1.598 1.00 0.00 H new ATOM 0 HA ALA A 3 1.478 -4.996 1.077 1.00 0.00 H new ATOM 0 HB1 ALA A 3 1.846 -7.406 1.408 1.00 0.00 H new ATOM 0 HB2 ALA A 3 0.123 -7.044 1.150 1.00 0.00 H new ATOM 0 HB3 ALA A 3 1.090 -7.750 -0.166 1.00 0.00 H new ATOM 39 N SER A 4 3.517 -4.390 -0.401 1.00 0.00 N ATOM 40 CA SER A 4 4.825 -4.072 -1.008 1.00 0.00 C ATOM 41 C SER A 4 5.228 -2.675 -0.460 1.00 0.00 C ATOM 42 O SER A 4 4.490 -1.699 -0.637 1.00 0.00 O ATOM 43 CB SER A 4 4.762 -4.075 -2.553 1.00 0.00 C ATOM 44 OG SER A 4 3.791 -3.175 -3.079 1.00 0.00 O ATOM 0 H SER A 4 3.113 -3.599 0.100 1.00 0.00 H new ATOM 0 HA SER A 4 5.565 -4.828 -0.747 1.00 0.00 H new ATOM 0 HB2 SER A 4 5.743 -3.813 -2.950 1.00 0.00 H new ATOM 0 HB3 SER A 4 4.537 -5.084 -2.899 1.00 0.00 H new ATOM 0 HG SER A 4 3.773 -2.360 -2.536 1.00 0.00 H new ATOM 50 N LEU A 5 6.391 -2.571 0.209 1.00 0.00 N ATOM 51 CA LEU A 5 6.835 -1.312 0.867 1.00 0.00 C ATOM 52 C LEU A 5 7.326 -0.237 -0.179 1.00 0.00 C ATOM 53 O LEU A 5 8.070 -0.637 -1.082 1.00 0.00 O ATOM 54 CB LEU A 5 7.967 -1.666 1.874 1.00 0.00 C ATOM 55 CG LEU A 5 7.506 -2.197 3.262 1.00 0.00 C ATOM 56 CD1 LEU A 5 8.649 -2.942 3.979 1.00 0.00 C ATOM 57 CD2 LEU A 5 6.970 -1.070 4.170 1.00 0.00 C ATOM 0 H LEU A 5 7.049 -3.344 0.313 1.00 0.00 H new ATOM 0 HA LEU A 5 5.990 -0.864 1.390 1.00 0.00 H new ATOM 0 HB2 LEU A 5 8.611 -2.417 1.416 1.00 0.00 H new ATOM 0 HB3 LEU A 5 8.576 -0.776 2.032 1.00 0.00 H new ATOM 0 HG LEU A 5 6.689 -2.893 3.071 1.00 0.00 H new ATOM 0 HD11 LEU A 5 8.298 -3.302 4.946 1.00 0.00 H new ATOM 0 HD12 LEU A 5 8.969 -3.788 3.371 1.00 0.00 H new ATOM 0 HD13 LEU A 5 9.489 -2.263 4.127 1.00 0.00 H new ATOM 0 HD21 LEU A 5 6.661 -1.490 5.127 1.00 0.00 H new ATOM 0 HD22 LEU A 5 7.754 -0.331 4.334 1.00 0.00 H new ATOM 0 HD23 LEU A 5 6.116 -0.592 3.691 1.00 0.00 H new HETATM 69 N 2MT A 6 6.944 1.094 -0.129 1.00 0.00 N HETATM 70 CA 2MT A 6 6.172 1.667 1.026 1.00 0.00 C HETATM 71 C 2MT A 6 4.625 1.305 0.907 1.00 0.00 C HETATM 72 O 2MT A 6 4.169 1.104 -0.226 1.00 0.00 O HETATM 73 CB 2MT A 6 6.324 3.220 0.935 1.00 0.00 C HETATM 74 SG 2MT A 6 6.382 3.580 -0.815 1.00 0.00 S HETATM 75 CD1 2MT A 6 7.238 2.058 -1.247 1.00 0.00 C HETATM 76 CD2 2MT A 6 8.737 2.418 -1.365 1.00 0.00 C HETATM 77 CD3 2MT A 6 6.638 1.650 -2.613 1.00 0.00 C HETATM 0 HD33 2MT A 6 7.040 0.682 -2.913 1.00 0.00 H new HETATM 0 HD32 2MT A 6 5.553 1.582 -2.528 1.00 0.00 H new HETATM 0 HD31 2MT A 6 6.897 2.398 -3.362 1.00 0.00 H new HETATM 0 HD23 2MT A 6 9.075 2.879 -0.437 1.00 0.00 H new HETATM 0 HD22 2MT A 6 9.315 1.513 -1.552 1.00 0.00 H new HETATM 0 HD21 2MT A 6 8.880 3.116 -2.190 1.00 0.00 H new HETATM 0 HB3 2MT A 6 5.486 3.727 1.414 1.00 0.00 H new HETATM 0 HB2 2MT A 6 7.231 3.558 1.437 1.00 0.00 H new HETATM 0 HA 2MT A 6 6.548 1.265 1.967 1.00 0.00 H new ATOM 87 N ILE A 7 3.784 1.178 1.980 1.00 0.00 N ATOM 88 CA ILE A 7 2.403 0.627 1.853 1.00 0.00 C ATOM 89 C ILE A 7 1.470 1.803 1.429 1.00 0.00 C ATOM 90 O ILE A 7 1.129 2.676 2.235 1.00 0.00 O ATOM 91 CB ILE A 7 2.018 -0.094 3.194 1.00 0.00 C ATOM 92 CG1 ILE A 7 2.864 -1.370 3.496 1.00 0.00 C ATOM 93 CG2 ILE A 7 0.518 -0.424 3.288 1.00 0.00 C ATOM 94 CD1 ILE A 7 2.726 -2.568 2.543 1.00 0.00 C ATOM 0 H ILE A 7 4.038 1.447 2.930 1.00 0.00 H new ATOM 0 HA ILE A 7 2.308 -0.139 1.083 1.00 0.00 H new ATOM 0 HB ILE A 7 2.258 0.641 3.962 1.00 0.00 H new ATOM 0 HG12 ILE A 7 3.914 -1.078 3.516 1.00 0.00 H new ATOM 0 HG13 ILE A 7 2.609 -1.710 4.500 1.00 0.00 H new ATOM 0 HG21 ILE A 7 0.314 -0.921 4.236 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -0.062 0.497 3.229 1.00 0.00 H new ATOM 0 HG23 ILE A 7 0.238 -1.082 2.466 1.00 0.00 H new ATOM 0 HD11 ILE A 7 3.373 -3.378 2.880 1.00 0.00 H new ATOM 0 HD12 ILE A 7 1.691 -2.910 2.535 1.00 0.00 H new ATOM 0 HD13 ILE A 7 3.016 -2.267 1.536 1.00 0.00 H new ATOM 106 N LEU A 8 1.075 1.791 0.145 1.00 0.00 N ATOM 107 CA LEU A 8 0.330 2.883 -0.493 1.00 0.00 C ATOM 108 C LEU A 8 -1.198 2.657 -0.357 1.00 0.00 C ATOM 109 O LEU A 8 -1.715 1.602 -0.742 1.00 0.00 O ATOM 110 CB LEU A 8 0.769 3.027 -1.968 1.00 0.00 C ATOM 111 CG LEU A 8 2.224 3.544 -2.230 1.00 0.00 C ATOM 112 CD1 LEU A 8 2.509 3.973 -3.690 1.00 0.00 C ATOM 113 CD2 LEU A 8 2.758 4.593 -1.243 1.00 0.00 C ATOM 0 H LEU A 8 1.268 1.012 -0.485 1.00 0.00 H new ATOM 0 HA LEU A 8 0.558 3.820 0.015 1.00 0.00 H new ATOM 0 HB2 LEU A 8 0.663 2.055 -2.449 1.00 0.00 H new ATOM 0 HB3 LEU A 8 0.074 3.705 -2.463 1.00 0.00 H new ATOM 0 HG LEU A 8 2.796 2.636 -2.038 1.00 0.00 H new ATOM 0 HD11 LEU A 8 3.540 4.316 -3.774 1.00 0.00 H new ATOM 0 HD12 LEU A 8 2.354 3.124 -4.356 1.00 0.00 H new ATOM 0 HD13 LEU A 8 1.834 4.782 -3.970 1.00 0.00 H new ATOM 0 HD21 LEU A 8 3.773 4.875 -1.525 1.00 0.00 H new ATOM 0 HD22 LEU A 8 2.117 5.474 -1.266 1.00 0.00 H new ATOM 0 HD23 LEU A 8 2.764 4.175 -0.236 1.00 0.00 H new ATOM 125 N LYS A 9 -1.902 3.677 0.168 1.00 0.00 N ATOM 126 CA LYS A 9 -3.389 3.656 0.274 1.00 0.00 C ATOM 127 C LYS A 9 -3.977 4.327 -1.001 1.00 0.00 C ATOM 128 O LYS A 9 -4.080 5.556 -1.083 1.00 0.00 O ATOM 129 CB LYS A 9 -3.853 4.310 1.611 1.00 0.00 C ATOM 130 CG LYS A 9 -5.373 4.291 1.901 1.00 0.00 C ATOM 131 CD LYS A 9 -5.980 2.890 2.124 1.00 0.00 C ATOM 132 CE LYS A 9 -7.479 2.943 2.471 1.00 0.00 C ATOM 133 NZ LYS A 9 -8.033 1.593 2.674 1.00 0.00 N ATOM 0 H LYS A 9 -1.473 4.530 0.528 1.00 0.00 H new ATOM 0 HA LYS A 9 -3.769 2.635 0.313 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -3.343 3.806 2.432 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -3.518 5.347 1.617 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -5.566 4.898 2.785 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -5.892 4.766 1.069 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -5.840 2.290 1.225 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -5.442 2.389 2.929 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -7.624 3.537 3.374 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -8.022 3.444 1.669 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -9.044 1.664 2.906 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -7.916 1.035 1.804 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -7.530 1.125 3.455 1.00 0.00 H new ATOM 146 N ASN A 10 -4.350 3.499 -1.995 1.00 0.00 N ATOM 147 CA ASN A 10 -4.658 3.947 -3.356 1.00 0.00 C ATOM 148 C ASN A 10 -6.138 4.400 -3.490 1.00 0.00 C ATOM 149 O ASN A 10 -7.065 3.606 -3.284 1.00 0.00 O ATOM 150 CB ASN A 10 -4.329 2.723 -4.261 1.00 0.00 C ATOM 151 CG ASN A 10 -3.001 1.928 -4.108 1.00 0.00 C ATOM 152 OD1 ASN A 10 -2.986 0.820 -3.574 1.00 0.00 O ATOM 153 ND2 ASN A 10 -1.878 2.476 -4.552 1.00 0.00 N ATOM 0 H ASN A 10 -4.445 2.491 -1.869 1.00 0.00 H new ATOM 0 HA ASN A 10 -4.076 4.823 -3.642 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -5.142 2.008 -4.133 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -4.371 3.072 -5.293 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -0.993 1.978 -4.452 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -1.899 3.395 -4.994 1.00 0.00 H new ATOM 160 N GLY A 11 -6.338 5.684 -3.827 1.00 0.00 N ATOM 161 CA GLY A 11 -7.689 6.258 -3.972 1.00 0.00 C ATOM 162 C GLY A 11 -7.595 7.745 -4.309 1.00 0.00 C ATOM 163 O GLY A 11 -7.579 8.633 -3.457 1.00 0.00 O ATOM 164 OXT GLY A 11 -7.537 7.970 -5.662 1.00 0.00 O ATOM 0 H GLY A 11 -5.583 6.346 -4.005 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -8.233 5.733 -4.757 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -8.252 6.121 -3.048 1.00 0.00 H new TER 169 GLY A 11