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 35:sc= 0.18 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 2.686 -13.084 0.566 1.00 0.00 N ATOM 2 CA GLY A 1 1.568 -12.744 -0.333 1.00 0.00 C ATOM 3 C GLY A 1 1.891 -11.508 -1.186 1.00 0.00 C ATOM 4 O GLY A 1 2.551 -11.629 -2.222 1.00 0.00 O ATOM 0 H1 GLY A 1 2.437 -13.923 1.128 1.00 0.00 H new ATOM 0 H2 GLY A 1 3.536 -13.286 0.002 1.00 0.00 H new ATOM 0 H3 GLY A 1 2.875 -12.284 1.203 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.352 -13.591 -0.984 1.00 0.00 H new ATOM 0 HA3 GLY A 1 0.670 -12.557 0.255 1.00 0.00 H new ATOM 9 N PHE A 2 1.409 -10.331 -0.750 1.00 0.00 N ATOM 10 CA PHE A 2 1.698 -9.046 -1.417 1.00 0.00 C ATOM 11 C PHE A 2 1.588 -7.947 -0.308 1.00 0.00 C ATOM 12 O PHE A 2 0.536 -7.324 -0.122 1.00 0.00 O ATOM 13 CB PHE A 2 0.651 -8.831 -2.593 1.00 0.00 C ATOM 14 CG PHE A 2 1.241 -7.982 -3.728 1.00 0.00 C ATOM 15 CD1 PHE A 2 1.196 -6.583 -3.670 1.00 0.00 C ATOM 16 CD2 PHE A 2 1.871 -8.603 -4.812 1.00 0.00 C ATOM 17 CE1 PHE A 2 1.775 -5.820 -4.681 1.00 0.00 C ATOM 18 CE2 PHE A 2 2.448 -7.837 -5.822 1.00 0.00 C ATOM 19 CZ PHE A 2 2.401 -6.447 -5.756 1.00 0.00 C ATOM 0 H PHE A 2 0.810 -10.242 0.071 1.00 0.00 H new ATOM 0 HA PHE A 2 2.690 -9.011 -1.868 1.00 0.00 H new ATOM 0 HB2 PHE A 2 0.341 -9.799 -2.986 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -0.242 -8.345 -2.201 1.00 0.00 H new ATOM 0 HD1 PHE A 2 0.710 -6.094 -2.838 1.00 0.00 H new ATOM 0 HD2 PHE A 2 1.910 -9.681 -4.866 1.00 0.00 H new ATOM 0 HE1 PHE A 2 1.739 -4.742 -4.632 1.00 0.00 H new ATOM 0 HE2 PHE A 2 2.932 -8.322 -6.657 1.00 0.00 H new ATOM 0 HZ PHE A 2 2.850 -5.854 -6.539 1.00 0.00 H new ATOM 29 N ALA A 3 2.703 -7.684 0.402 1.00 0.00 N ATOM 30 CA ALA A 3 2.871 -6.431 1.201 1.00 0.00 C ATOM 31 C ALA A 3 4.179 -5.760 0.694 1.00 0.00 C ATOM 32 O ALA A 3 5.271 -6.016 1.213 1.00 0.00 O ATOM 33 CB ALA A 3 2.924 -6.757 2.736 1.00 0.00 C ATOM 0 H ALA A 3 3.504 -8.314 0.445 1.00 0.00 H new ATOM 0 HA ALA A 3 2.028 -5.752 1.071 1.00 0.00 H new ATOM 0 HB1 ALA A 3 3.047 -5.833 3.300 1.00 0.00 H new ATOM 0 HB2 ALA A 3 1.997 -7.245 3.036 1.00 0.00 H new ATOM 0 HB3 ALA A 3 3.765 -7.420 2.938 1.00 0.00 H new ATOM 39 N SER A 4 4.053 -4.905 -0.345 1.00 0.00 N ATOM 40 CA SER A 4 5.208 -4.242 -1.004 1.00 0.00 C ATOM 41 C SER A 4 5.401 -2.813 -0.431 1.00 0.00 C ATOM 42 O SER A 4 4.517 -1.958 -0.551 1.00 0.00 O ATOM 43 CB SER A 4 5.007 -4.237 -2.541 1.00 0.00 C ATOM 44 OG SER A 4 3.832 -3.536 -2.943 1.00 0.00 O ATOM 0 H SER A 4 3.152 -4.653 -0.752 1.00 0.00 H new ATOM 0 HA SER A 4 6.121 -4.800 -0.795 1.00 0.00 H new ATOM 0 HB2 SER A 4 5.876 -3.781 -3.015 1.00 0.00 H new ATOM 0 HB3 SER A 4 4.951 -5.265 -2.899 1.00 0.00 H new ATOM 0 HG SER A 4 3.685 -2.774 -2.345 1.00 0.00 H new ATOM 50 N LEU A 5 6.568 -2.571 0.192 1.00 0.00 N ATOM 51 CA LEU A 5 6.889 -1.281 0.853 1.00 0.00 C ATOM 52 C LEU A 5 7.329 -0.184 -0.191 1.00 0.00 C ATOM 53 O LEU A 5 8.103 -0.539 -1.089 1.00 0.00 O ATOM 54 CB LEU A 5 8.018 -1.544 1.891 1.00 0.00 C ATOM 55 CG LEU A 5 7.573 -2.160 3.250 1.00 0.00 C ATOM 56 CD1 LEU A 5 8.774 -2.769 3.999 1.00 0.00 C ATOM 57 CD2 LEU A 5 6.861 -1.133 4.156 1.00 0.00 C ATOM 0 H LEU A 5 7.318 -3.259 0.255 1.00 0.00 H new ATOM 0 HA LEU A 5 5.999 -0.895 1.350 1.00 0.00 H new ATOM 0 HB2 LEU A 5 8.752 -2.210 1.437 1.00 0.00 H new ATOM 0 HB3 LEU A 5 8.525 -0.600 2.092 1.00 0.00 H new ATOM 0 HG LEU A 5 6.858 -2.948 3.013 1.00 0.00 H new ATOM 0 HD11 LEU A 5 8.436 -3.192 4.945 1.00 0.00 H new ATOM 0 HD12 LEU A 5 9.223 -3.554 3.390 1.00 0.00 H new ATOM 0 HD13 LEU A 5 9.514 -1.992 4.193 1.00 0.00 H new ATOM 0 HD21 LEU A 5 6.571 -1.612 5.091 1.00 0.00 H new ATOM 0 HD22 LEU A 5 7.537 -0.304 4.367 1.00 0.00 H new ATOM 0 HD23 LEU A 5 5.972 -0.756 3.650 1.00 0.00 H new HETATM 69 N 2MT A 6 6.878 1.124 -0.137 1.00 0.00 N HETATM 70 CA 2MT A 6 6.073 1.645 1.018 1.00 0.00 C HETATM 71 C 2MT A 6 4.547 1.192 0.903 1.00 0.00 C HETATM 72 O 2MT A 6 4.112 0.925 -0.225 1.00 0.00 O HETATM 73 CB 2MT A 6 6.136 3.204 0.936 1.00 0.00 C HETATM 74 SG 2MT A 6 6.175 3.573 -0.813 1.00 0.00 S HETATM 75 CD1 2MT A 6 7.136 2.112 -1.240 1.00 0.00 C HETATM 76 CD2 2MT A 6 8.613 2.564 -1.321 1.00 0.00 C HETATM 77 CD3 2MT A 6 6.597 1.679 -2.624 1.00 0.00 C HETATM 0 HD33 2MT A 6 7.067 0.742 -2.921 1.00 0.00 H new HETATM 0 HD32 2MT A 6 5.517 1.541 -2.567 1.00 0.00 H new HETATM 0 HD31 2MT A 6 6.826 2.449 -3.361 1.00 0.00 H new HETATM 0 HD23 2MT A 6 8.901 3.037 -0.382 1.00 0.00 H new HETATM 0 HD22 2MT A 6 9.249 1.697 -1.501 1.00 0.00 H new HETATM 0 HD21 2MT A 6 8.731 3.276 -2.137 1.00 0.00 H new HETATM 0 HB3 2MT A 6 5.270 3.660 1.417 1.00 0.00 H new HETATM 0 HB2 2MT A 6 7.021 3.591 1.441 1.00 0.00 H new HETATM 0 HA 2MT A 6 6.472 1.260 1.957 1.00 0.00 H new ATOM 87 N ILE A 7 3.690 1.105 1.970 1.00 0.00 N ATOM 88 CA ILE A 7 2.289 0.615 1.834 1.00 0.00 C ATOM 89 C ILE A 7 1.424 1.870 1.501 1.00 0.00 C ATOM 90 O ILE A 7 1.147 2.706 2.368 1.00 0.00 O ATOM 91 CB ILE A 7 1.890 -0.169 3.135 1.00 0.00 C ATOM 92 CG1 ILE A 7 2.682 -1.498 3.335 1.00 0.00 C ATOM 93 CG2 ILE A 7 0.377 -0.429 3.239 1.00 0.00 C ATOM 94 CD1 ILE A 7 2.469 -2.632 2.317 1.00 0.00 C ATOM 0 H ILE A 7 3.947 1.366 2.922 1.00 0.00 H new ATOM 0 HA ILE A 7 2.139 -0.106 1.031 1.00 0.00 H new ATOM 0 HB ILE A 7 2.174 0.501 3.947 1.00 0.00 H new ATOM 0 HG12 ILE A 7 3.744 -1.254 3.344 1.00 0.00 H new ATOM 0 HG13 ILE A 7 2.436 -1.887 4.323 1.00 0.00 H new ATOM 0 HG21 ILE A 7 0.164 -0.974 4.159 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -0.156 0.522 3.249 1.00 0.00 H new ATOM 0 HG23 ILE A 7 0.050 -1.019 2.383 1.00 0.00 H new ATOM 0 HD11 ILE A 7 3.087 -3.487 2.590 1.00 0.00 H new ATOM 0 HD12 ILE A 7 1.420 -2.928 2.316 1.00 0.00 H new ATOM 0 HD13 ILE A 7 2.749 -2.285 1.322 1.00 0.00 H new ATOM 106 N LEU A 8 1.026 1.977 0.222 1.00 0.00 N ATOM 107 CA LEU A 8 0.400 3.189 -0.341 1.00 0.00 C ATOM 108 C LEU A 8 -1.137 3.147 -0.132 1.00 0.00 C ATOM 109 O LEU A 8 -1.836 2.331 -0.745 1.00 0.00 O ATOM 110 CB LEU A 8 0.802 3.247 -1.840 1.00 0.00 C ATOM 111 CG LEU A 8 2.288 3.636 -2.119 1.00 0.00 C ATOM 112 CD1 LEU A 8 2.838 2.877 -3.338 1.00 0.00 C ATOM 113 CD2 LEU A 8 2.474 5.157 -2.274 1.00 0.00 C ATOM 0 H LEU A 8 1.129 1.222 -0.456 1.00 0.00 H new ATOM 0 HA LEU A 8 0.743 4.094 0.160 1.00 0.00 H new ATOM 0 HB2 LEU A 8 0.609 2.273 -2.289 1.00 0.00 H new ATOM 0 HB3 LEU A 8 0.155 3.964 -2.345 1.00 0.00 H new ATOM 0 HG LEU A 8 2.867 3.337 -1.245 1.00 0.00 H new ATOM 0 HD11 LEU A 8 3.875 3.167 -3.510 1.00 0.00 H new ATOM 0 HD12 LEU A 8 2.787 1.804 -3.152 1.00 0.00 H new ATOM 0 HD13 LEU A 8 2.242 3.121 -4.218 1.00 0.00 H new ATOM 0 HD21 LEU A 8 3.524 5.377 -2.467 1.00 0.00 H new ATOM 0 HD22 LEU A 8 1.869 5.514 -3.107 1.00 0.00 H new ATOM 0 HD23 LEU A 8 2.161 5.657 -1.358 1.00 0.00 H new ATOM 125 N LYS A 9 -1.634 4.025 0.757 1.00 0.00 N ATOM 126 CA LYS A 9 -3.070 4.077 1.139 1.00 0.00 C ATOM 127 C LYS A 9 -3.610 5.496 0.785 1.00 0.00 C ATOM 128 O LYS A 9 -3.519 6.412 1.610 1.00 0.00 O ATOM 129 CB LYS A 9 -3.196 3.701 2.645 1.00 0.00 C ATOM 130 CG LYS A 9 -4.631 3.588 3.215 1.00 0.00 C ATOM 131 CD LYS A 9 -5.555 2.510 2.594 1.00 0.00 C ATOM 132 CE LYS A 9 -5.089 1.042 2.696 1.00 0.00 C ATOM 133 NZ LYS A 9 -5.055 0.532 4.081 1.00 0.00 N ATOM 0 H LYS A 9 -1.059 4.720 1.234 1.00 0.00 H new ATOM 0 HA LYS A 9 -3.680 3.359 0.592 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -2.692 2.747 2.801 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.656 4.447 3.228 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -4.556 3.393 4.285 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -5.117 4.557 3.101 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -6.533 2.588 3.069 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -5.693 2.749 1.539 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -5.755 0.415 2.102 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -4.094 0.953 2.260 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -4.734 -0.457 4.079 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -4.399 1.107 4.647 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -6.008 0.586 4.494 1.00 0.00 H new ATOM 146 N ASN A 10 -4.173 5.678 -0.433 1.00 0.00 N ATOM 147 CA ASN A 10 -4.766 6.974 -0.863 1.00 0.00 C ATOM 148 C ASN A 10 -6.282 6.977 -0.511 1.00 0.00 C ATOM 149 O ASN A 10 -7.074 6.257 -1.131 1.00 0.00 O ATOM 150 CB ASN A 10 -4.492 7.254 -2.372 1.00 0.00 C ATOM 151 CG ASN A 10 -4.754 8.713 -2.802 1.00 0.00 C ATOM 152 OD1 ASN A 10 -3.960 9.612 -2.525 1.00 0.00 O ATOM 153 ND2 ASN A 10 -5.860 8.978 -3.482 1.00 0.00 N ATOM 0 H ASN A 10 -4.231 4.944 -1.139 1.00 0.00 H new ATOM 0 HA ASN A 10 -4.290 7.794 -0.324 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -3.455 7.002 -2.594 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -5.117 6.592 -2.972 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -6.059 9.933 -3.780 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -6.512 8.227 -3.707 1.00 0.00 H new ATOM 160 N GLY A 11 -6.661 7.791 0.487 1.00 0.00 N ATOM 161 CA GLY A 11 -8.062 7.887 0.935 1.00 0.00 C ATOM 162 C GLY A 11 -8.172 8.848 2.117 1.00 0.00 C ATOM 163 O GLY A 11 -8.080 8.491 3.292 1.00 0.00 O ATOM 164 OXT GLY A 11 -8.386 10.143 1.717 1.00 0.00 O ATOM 0 H GLY A 11 -6.017 8.393 1.000 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -8.691 8.234 0.115 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -8.428 6.901 1.223 1.00 0.00 H new TER 169 GLY A 11