USER MOD reduce.3.24.130724 H: found=0, std=0, add=88, rem=0, adj=2 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 117:sc= 0.0602 USER MOD Single : A 9 LYS NZ :NH3+ -149:sc= 0 (180deg=-0.622) USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -1.000 -12.666 0.525 1.00 0.00 N ATOM 2 CA GLY A 1 0.031 -11.795 1.118 1.00 0.00 C ATOM 3 C GLY A 1 0.735 -10.949 0.046 1.00 0.00 C ATOM 4 O GLY A 1 1.657 -11.435 -0.617 1.00 0.00 O ATOM 0 H1 GLY A 1 -1.456 -13.224 1.275 1.00 0.00 H new ATOM 0 H2 GLY A 1 -1.714 -12.082 0.045 1.00 0.00 H new ATOM 0 H3 GLY A 1 -0.558 -13.308 -0.164 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -0.427 -11.139 1.859 1.00 0.00 H new ATOM 0 HA3 GLY A 1 0.766 -12.405 1.643 1.00 0.00 H new ATOM 9 N PHE A 2 0.296 -9.688 -0.112 1.00 0.00 N ATOM 10 CA PHE A 2 0.917 -8.730 -1.049 1.00 0.00 C ATOM 11 C PHE A 2 0.616 -7.306 -0.474 1.00 0.00 C ATOM 12 O PHE A 2 -0.365 -6.654 -0.851 1.00 0.00 O ATOM 13 CB PHE A 2 0.294 -8.950 -2.494 1.00 0.00 C ATOM 14 CG PHE A 2 1.289 -8.578 -3.603 1.00 0.00 C ATOM 15 CD1 PHE A 2 1.392 -7.256 -4.055 1.00 0.00 C ATOM 16 CD2 PHE A 2 2.131 -9.556 -4.142 1.00 0.00 C ATOM 17 CE1 PHE A 2 2.327 -6.920 -5.030 1.00 0.00 C ATOM 18 CE2 PHE A 2 3.065 -9.216 -5.119 1.00 0.00 C ATOM 19 CZ PHE A 2 3.163 -7.899 -5.562 1.00 0.00 C ATOM 0 H PHE A 2 -0.496 -9.304 0.403 1.00 0.00 H new ATOM 0 HA PHE A 2 1.994 -8.862 -1.148 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -0.004 -9.992 -2.607 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -0.608 -8.347 -2.597 1.00 0.00 H new ATOM 0 HD1 PHE A 2 0.744 -6.495 -3.646 1.00 0.00 H new ATOM 0 HD2 PHE A 2 2.057 -10.578 -3.800 1.00 0.00 H new ATOM 0 HE1 PHE A 2 2.404 -5.899 -5.374 1.00 0.00 H new ATOM 0 HE2 PHE A 2 3.713 -9.974 -5.533 1.00 0.00 H new ATOM 0 HZ PHE A 2 3.888 -7.637 -6.319 1.00 0.00 H new ATOM 29 N ALA A 3 1.496 -6.812 0.420 1.00 0.00 N ATOM 30 CA ALA A 3 1.535 -5.366 0.801 1.00 0.00 C ATOM 31 C ALA A 3 3.011 -4.910 0.630 1.00 0.00 C ATOM 32 O ALA A 3 3.826 -5.020 1.554 1.00 0.00 O ATOM 33 CB ALA A 3 1.015 -5.168 2.268 1.00 0.00 C ATOM 0 H ALA A 3 2.193 -7.384 0.897 1.00 0.00 H new ATOM 0 HA ALA A 3 0.881 -4.762 0.172 1.00 0.00 H new ATOM 0 HB1 ALA A 3 1.051 -4.110 2.527 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -0.012 -5.525 2.341 1.00 0.00 H new ATOM 0 HB3 ALA A 3 1.645 -5.732 2.956 1.00 0.00 H new ATOM 39 N SER A 4 3.356 -4.418 -0.580 1.00 0.00 N ATOM 40 CA SER A 4 4.750 -4.049 -0.945 1.00 0.00 C ATOM 41 C SER A 4 5.119 -2.636 -0.418 1.00 0.00 C ATOM 42 O SER A 4 4.325 -1.694 -0.519 1.00 0.00 O ATOM 43 CB SER A 4 4.913 -4.116 -2.481 1.00 0.00 C ATOM 44 OG SER A 4 4.721 -5.442 -2.966 1.00 0.00 O ATOM 0 H SER A 4 2.683 -4.264 -1.331 1.00 0.00 H new ATOM 0 HA SER A 4 5.432 -4.759 -0.476 1.00 0.00 H new ATOM 0 HB2 SER A 4 4.195 -3.446 -2.954 1.00 0.00 H new ATOM 0 HB3 SER A 4 5.907 -3.766 -2.759 1.00 0.00 H new ATOM 0 HG SER A 4 3.939 -5.464 -3.556 1.00 0.00 H new ATOM 50 N LEU A 5 6.335 -2.505 0.145 1.00 0.00 N ATOM 51 CA LEU A 5 6.792 -1.263 0.818 1.00 0.00 C ATOM 52 C LEU A 5 7.293 -0.177 -0.209 1.00 0.00 C ATOM 53 O LEU A 5 8.056 -0.571 -1.099 1.00 0.00 O ATOM 54 CB LEU A 5 7.918 -1.643 1.823 1.00 0.00 C ATOM 55 CG LEU A 5 7.448 -2.219 3.191 1.00 0.00 C ATOM 56 CD1 LEU A 5 8.588 -2.986 3.890 1.00 0.00 C ATOM 57 CD2 LEU A 5 6.906 -1.123 4.134 1.00 0.00 C ATOM 0 H LEU A 5 7.030 -3.251 0.149 1.00 0.00 H new ATOM 0 HA LEU A 5 5.950 -0.813 1.345 1.00 0.00 H new ATOM 0 HB2 LEU A 5 8.569 -2.376 1.347 1.00 0.00 H new ATOM 0 HB3 LEU A 5 8.522 -0.756 2.013 1.00 0.00 H new ATOM 0 HG LEU A 5 6.632 -2.907 2.972 1.00 0.00 H new ATOM 0 HD11 LEU A 5 8.232 -3.378 4.843 1.00 0.00 H new ATOM 0 HD12 LEU A 5 8.913 -3.812 3.257 1.00 0.00 H new ATOM 0 HD13 LEU A 5 9.426 -2.312 4.065 1.00 0.00 H new ATOM 0 HD21 LEU A 5 6.591 -1.575 5.074 1.00 0.00 H new ATOM 0 HD22 LEU A 5 7.689 -0.390 4.328 1.00 0.00 H new ATOM 0 HD23 LEU A 5 6.055 -0.629 3.666 1.00 0.00 H new HETATM 69 N 2MT A 6 6.917 1.157 -0.154 1.00 0.00 N HETATM 70 CA 2MT A 6 6.099 1.722 0.975 1.00 0.00 C HETATM 71 C 2MT A 6 4.560 1.364 0.788 1.00 0.00 C HETATM 72 O 2MT A 6 4.145 1.208 -0.369 1.00 0.00 O HETATM 73 CB 2MT A 6 6.252 3.277 0.903 1.00 0.00 C HETATM 74 SG 2MT A 6 6.382 3.650 -0.840 1.00 0.00 S HETATM 75 CD1 2MT A 6 7.265 2.135 -1.243 1.00 0.00 C HETATM 76 CD2 2MT A 6 6.742 1.746 -2.647 1.00 0.00 C HETATM 77 CD3 2MT A 6 8.768 2.496 -1.277 1.00 0.00 C HETATM 0 HD33 2MT A 6 9.056 2.945 -0.326 1.00 0.00 H new HETATM 0 HD32 2MT A 6 9.355 1.593 -1.445 1.00 0.00 H new HETATM 0 HD31 2MT A 6 8.954 3.205 -2.084 1.00 0.00 H new HETATM 0 HD23 2MT A 6 7.164 0.784 -2.939 1.00 0.00 H new HETATM 0 HD22 2MT A 6 5.655 1.673 -2.623 1.00 0.00 H new HETATM 0 HD21 2MT A 6 7.039 2.506 -3.369 1.00 0.00 H new HETATM 0 HB3 2MT A 6 5.394 3.779 1.351 1.00 0.00 H new HETATM 0 HB2 2MT A 6 7.136 3.612 1.445 1.00 0.00 H new HETATM 0 HA 2MT A 6 6.438 1.312 1.926 1.00 0.00 H new ATOM 87 N ILE A 7 3.689 1.165 1.826 1.00 0.00 N ATOM 88 CA ILE A 7 2.346 0.553 1.633 1.00 0.00 C ATOM 89 C ILE A 7 1.369 1.746 1.398 1.00 0.00 C ATOM 90 O ILE A 7 0.974 2.450 2.334 1.00 0.00 O ATOM 91 CB ILE A 7 2.040 -0.358 2.879 1.00 0.00 C ATOM 92 CG1 ILE A 7 3.012 -1.577 2.986 1.00 0.00 C ATOM 93 CG2 ILE A 7 0.580 -0.844 2.862 1.00 0.00 C ATOM 94 CD1 ILE A 7 2.987 -2.361 4.308 1.00 0.00 C ATOM 0 H ILE A 7 3.896 1.418 2.792 1.00 0.00 H new ATOM 0 HA ILE A 7 2.255 -0.112 0.774 1.00 0.00 H new ATOM 0 HB ILE A 7 2.199 0.263 3.761 1.00 0.00 H new ATOM 0 HG12 ILE A 7 2.783 -2.268 2.175 1.00 0.00 H new ATOM 0 HG13 ILE A 7 4.028 -1.218 2.821 1.00 0.00 H new ATOM 0 HG21 ILE A 7 0.395 -1.472 3.734 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -0.090 0.016 2.885 1.00 0.00 H new ATOM 0 HG23 ILE A 7 0.399 -1.421 1.955 1.00 0.00 H new ATOM 0 HD11 ILE A 7 3.704 -3.181 4.258 1.00 0.00 H new ATOM 0 HD12 ILE A 7 3.252 -1.696 5.130 1.00 0.00 H new ATOM 0 HD13 ILE A 7 1.987 -2.763 4.474 1.00 0.00 H new ATOM 106 N LEU A 8 1.013 1.956 0.118 1.00 0.00 N ATOM 107 CA LEU A 8 0.305 3.163 -0.347 1.00 0.00 C ATOM 108 C LEU A 8 -1.228 2.946 -0.252 1.00 0.00 C ATOM 109 O LEU A 8 -1.801 2.149 -1.003 1.00 0.00 O ATOM 110 CB LEU A 8 0.790 3.437 -1.798 1.00 0.00 C ATOM 111 CG LEU A 8 2.247 3.985 -1.922 1.00 0.00 C ATOM 112 CD1 LEU A 8 2.951 3.424 -3.169 1.00 0.00 C ATOM 113 CD2 LEU A 8 2.295 5.525 -1.896 1.00 0.00 C ATOM 0 H LEU A 8 1.210 1.289 -0.628 1.00 0.00 H new ATOM 0 HA LEU A 8 0.523 4.033 0.272 1.00 0.00 H new ATOM 0 HB2 LEU A 8 0.718 2.511 -2.369 1.00 0.00 H new ATOM 0 HB3 LEU A 8 0.110 4.151 -2.262 1.00 0.00 H new ATOM 0 HG LEU A 8 2.792 3.637 -1.045 1.00 0.00 H new ATOM 0 HD11 LEU A 8 3.963 3.825 -3.227 1.00 0.00 H new ATOM 0 HD12 LEU A 8 2.994 2.337 -3.104 1.00 0.00 H new ATOM 0 HD13 LEU A 8 2.395 3.713 -4.061 1.00 0.00 H new ATOM 0 HD21 LEU A 8 3.329 5.858 -1.985 1.00 0.00 H new ATOM 0 HD22 LEU A 8 1.713 5.921 -2.728 1.00 0.00 H new ATOM 0 HD23 LEU A 8 1.877 5.886 -0.956 1.00 0.00 H new ATOM 125 N LYS A 9 -1.864 3.650 0.702 1.00 0.00 N ATOM 126 CA LYS A 9 -3.307 3.479 1.015 1.00 0.00 C ATOM 127 C LYS A 9 -4.010 4.858 0.836 1.00 0.00 C ATOM 128 O LYS A 9 -4.078 5.643 1.789 1.00 0.00 O ATOM 129 CB LYS A 9 -3.435 2.876 2.446 1.00 0.00 C ATOM 130 CG LYS A 9 -4.857 2.461 2.894 1.00 0.00 C ATOM 131 CD LYS A 9 -5.574 1.351 2.086 1.00 0.00 C ATOM 132 CE LYS A 9 -4.977 -0.071 2.168 1.00 0.00 C ATOM 133 NZ LYS A 9 -3.805 -0.275 1.295 1.00 0.00 N ATOM 0 H LYS A 9 -1.401 4.352 1.279 1.00 0.00 H new ATOM 0 HA LYS A 9 -3.804 2.782 0.341 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -2.789 2.000 2.507 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -3.051 3.605 3.159 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -4.799 2.135 3.932 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -5.487 3.350 2.874 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -6.610 1.303 2.421 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -5.591 1.652 1.038 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -4.690 -0.276 3.199 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -5.747 -0.795 1.902 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -3.773 -1.267 0.983 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -3.878 0.347 0.465 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -2.937 -0.049 1.821 1.00 0.00 H new ATOM 146 N ASN A 10 -4.535 5.153 -0.377 1.00 0.00 N ATOM 147 CA ASN A 10 -5.274 6.415 -0.653 1.00 0.00 C ATOM 148 C ASN A 10 -6.791 6.176 -0.402 1.00 0.00 C ATOM 149 O ASN A 10 -7.456 5.479 -1.178 1.00 0.00 O ATOM 150 CB ASN A 10 -4.970 6.953 -2.084 1.00 0.00 C ATOM 151 CG ASN A 10 -5.404 8.416 -2.316 1.00 0.00 C ATOM 152 OD1 ASN A 10 -4.750 9.354 -1.860 1.00 0.00 O ATOM 153 ND2 ASN A 10 -6.503 8.642 -3.021 1.00 0.00 N ATOM 0 H ASN A 10 -4.462 4.534 -1.184 1.00 0.00 H new ATOM 0 HA ASN A 10 -4.937 7.197 0.027 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -3.899 6.869 -2.271 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -5.472 6.317 -2.813 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -6.813 9.599 -3.190 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -7.039 7.859 -3.395 1.00 0.00 H new ATOM 160 N GLY A 11 -7.314 6.760 0.688 1.00 0.00 N ATOM 161 CA GLY A 11 -8.733 6.604 1.060 1.00 0.00 C ATOM 162 C GLY A 11 -9.007 7.302 2.391 1.00 0.00 C ATOM 163 O GLY A 11 -9.394 8.467 2.479 1.00 0.00 O ATOM 164 OXT GLY A 11 -8.776 6.481 3.466 1.00 0.00 O ATOM 0 H GLY A 11 -6.777 7.345 1.328 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -9.369 7.025 0.282 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -8.982 5.546 1.137 1.00 0.00 H new TER 169 GLY A 11