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 33: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 5.635 -12.493 3.520 1.00 0.00 N ATOM 2 CA GLY A 1 4.327 -12.906 2.981 1.00 0.00 C ATOM 3 C GLY A 1 4.008 -12.179 1.666 1.00 0.00 C ATOM 4 O GLY A 1 4.462 -12.604 0.599 1.00 0.00 O ATOM 0 H1 GLY A 1 5.821 -13.002 4.408 1.00 0.00 H new ATOM 0 H2 GLY A 1 6.381 -12.716 2.830 1.00 0.00 H new ATOM 0 H3 GLY A 1 5.628 -11.469 3.703 1.00 0.00 H new ATOM 0 HA2 GLY A 1 4.325 -13.983 2.813 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.547 -12.696 3.713 1.00 0.00 H new ATOM 9 N PHE A 2 3.215 -11.096 1.753 1.00 0.00 N ATOM 10 CA PHE A 2 2.882 -10.248 0.588 1.00 0.00 C ATOM 11 C PHE A 2 2.608 -8.819 1.164 1.00 0.00 C ATOM 12 O PHE A 2 1.463 -8.448 1.449 1.00 0.00 O ATOM 13 CB PHE A 2 1.618 -10.875 -0.142 1.00 0.00 C ATOM 14 CG PHE A 2 1.628 -10.604 -1.652 1.00 0.00 C ATOM 15 CD1 PHE A 2 1.044 -9.444 -2.174 1.00 0.00 C ATOM 16 CD2 PHE A 2 2.243 -11.514 -2.520 1.00 0.00 C ATOM 17 CE1 PHE A 2 1.075 -9.198 -3.545 1.00 0.00 C ATOM 18 CE2 PHE A 2 2.271 -11.266 -3.891 1.00 0.00 C ATOM 19 CZ PHE A 2 1.688 -10.109 -4.402 1.00 0.00 C ATOM 0 H PHE A 2 2.788 -10.783 2.625 1.00 0.00 H new ATOM 0 HA PHE A 2 3.677 -10.189 -0.155 1.00 0.00 H new ATOM 0 HB2 PHE A 2 1.596 -11.951 0.032 1.00 0.00 H new ATOM 0 HB3 PHE A 2 0.708 -10.463 0.293 1.00 0.00 H new ATOM 0 HD1 PHE A 2 0.567 -8.737 -1.511 1.00 0.00 H new ATOM 0 HD2 PHE A 2 2.697 -12.411 -2.126 1.00 0.00 H new ATOM 0 HE1 PHE A 2 0.624 -8.301 -3.943 1.00 0.00 H new ATOM 0 HE2 PHE A 2 2.745 -11.971 -4.558 1.00 0.00 H new ATOM 0 HZ PHE A 2 1.711 -9.918 -5.465 1.00 0.00 H new ATOM 29 N ALA A 3 3.676 -8.009 1.316 1.00 0.00 N ATOM 30 CA ALA A 3 3.554 -6.583 1.740 1.00 0.00 C ATOM 31 C ALA A 3 4.711 -5.804 1.053 1.00 0.00 C ATOM 32 O ALA A 3 5.842 -5.784 1.553 1.00 0.00 O ATOM 33 CB ALA A 3 3.646 -6.480 3.303 1.00 0.00 C ATOM 0 H ALA A 3 4.637 -8.311 1.153 1.00 0.00 H new ATOM 0 HA ALA A 3 2.593 -6.161 1.446 1.00 0.00 H new ATOM 0 HB1 ALA A 3 3.556 -5.436 3.605 1.00 0.00 H new ATOM 0 HB2 ALA A 3 2.840 -7.059 3.754 1.00 0.00 H new ATOM 0 HB3 ALA A 3 4.606 -6.873 3.638 1.00 0.00 H new ATOM 39 N SER A 4 4.423 -5.167 -0.103 1.00 0.00 N ATOM 40 CA SER A 4 5.434 -4.400 -0.879 1.00 0.00 C ATOM 41 C SER A 4 5.529 -2.939 -0.362 1.00 0.00 C ATOM 42 O SER A 4 4.568 -2.167 -0.453 1.00 0.00 O ATOM 43 CB SER A 4 5.113 -4.463 -2.393 1.00 0.00 C ATOM 44 OG SER A 4 3.838 -3.909 -2.709 1.00 0.00 O ATOM 0 H SER A 4 3.494 -5.167 -0.525 1.00 0.00 H new ATOM 0 HA SER A 4 6.413 -4.856 -0.733 1.00 0.00 H new ATOM 0 HB2 SER A 4 5.884 -3.927 -2.946 1.00 0.00 H new ATOM 0 HB3 SER A 4 5.146 -5.501 -2.724 1.00 0.00 H new ATOM 0 HG SER A 4 3.642 -3.170 -2.096 1.00 0.00 H new ATOM 50 N LEU A 5 6.701 -2.582 0.189 1.00 0.00 N ATOM 51 CA LEU A 5 6.935 -1.264 0.828 1.00 0.00 C ATOM 52 C LEU A 5 7.328 -0.167 -0.233 1.00 0.00 C ATOM 53 O LEU A 5 8.115 -0.501 -1.127 1.00 0.00 O ATOM 54 CB LEU A 5 8.060 -1.448 1.887 1.00 0.00 C ATOM 55 CG LEU A 5 7.640 -2.098 3.238 1.00 0.00 C ATOM 56 CD1 LEU A 5 8.877 -2.574 4.025 1.00 0.00 C ATOM 57 CD2 LEU A 5 6.797 -1.150 4.117 1.00 0.00 C ATOM 0 H LEU A 5 7.516 -3.195 0.207 1.00 0.00 H new ATOM 0 HA LEU A 5 6.019 -0.915 1.304 1.00 0.00 H new ATOM 0 HB2 LEU A 5 8.848 -2.057 1.445 1.00 0.00 H new ATOM 0 HB3 LEU A 5 8.493 -0.470 2.098 1.00 0.00 H new ATOM 0 HG LEU A 5 7.016 -2.956 2.986 1.00 0.00 H new ATOM 0 HD11 LEU A 5 8.559 -3.025 4.965 1.00 0.00 H new ATOM 0 HD12 LEU A 5 9.422 -3.311 3.435 1.00 0.00 H new ATOM 0 HD13 LEU A 5 9.526 -1.723 4.232 1.00 0.00 H new ATOM 0 HD21 LEU A 5 6.532 -1.655 5.046 1.00 0.00 H new ATOM 0 HD22 LEU A 5 7.374 -0.254 4.343 1.00 0.00 H new ATOM 0 HD23 LEU A 5 5.888 -0.871 3.584 1.00 0.00 H new HETATM 69 N 2MT A 6 6.825 1.122 -0.195 1.00 0.00 N HETATM 70 CA 2MT A 6 5.999 1.623 0.955 1.00 0.00 C HETATM 71 C 2MT A 6 4.489 1.115 0.843 1.00 0.00 C HETATM 72 O 2MT A 6 4.069 0.811 -0.282 1.00 0.00 O HETATM 73 CB 2MT A 6 6.007 3.183 0.859 1.00 0.00 C HETATM 74 SG 2MT A 6 6.039 3.540 -0.892 1.00 0.00 S HETATM 75 CD1 2MT A 6 7.050 2.110 -1.306 1.00 0.00 C HETATM 76 CD2 2MT A 6 6.529 1.646 -2.686 1.00 0.00 C HETATM 77 CD3 2MT A 6 8.510 2.613 -1.389 1.00 0.00 C HETATM 0 HD33 2MT A 6 8.780 3.103 -0.454 1.00 0.00 H new HETATM 0 HD32 2MT A 6 9.177 1.768 -1.561 1.00 0.00 H new HETATM 0 HD31 2MT A 6 8.604 3.323 -2.211 1.00 0.00 H new HETATM 0 HD23 2MT A 6 7.033 0.723 -2.974 1.00 0.00 H new HETATM 0 HD22 2MT A 6 5.455 1.470 -2.629 1.00 0.00 H new HETATM 0 HD21 2MT A 6 6.732 2.417 -3.429 1.00 0.00 H new HETATM 0 HB3 2MT A 6 5.124 3.612 1.333 1.00 0.00 H new HETATM 0 HB2 2MT A 6 6.876 3.605 1.364 1.00 0.00 H new HETATM 0 HA 2MT A 6 6.409 1.259 1.897 1.00 0.00 H new ATOM 87 N ILE A 7 3.618 1.053 1.901 1.00 0.00 N ATOM 88 CA ILE A 7 2.207 0.593 1.754 1.00 0.00 C ATOM 89 C ILE A 7 1.371 1.883 1.495 1.00 0.00 C ATOM 90 O ILE A 7 1.112 2.675 2.409 1.00 0.00 O ATOM 91 CB ILE A 7 1.808 -0.253 3.016 1.00 0.00 C ATOM 92 CG1 ILE A 7 2.564 -1.614 3.112 1.00 0.00 C ATOM 93 CG2 ILE A 7 0.289 -0.469 3.143 1.00 0.00 C ATOM 94 CD1 ILE A 7 2.254 -2.690 2.055 1.00 0.00 C ATOM 0 H ILE A 7 3.871 1.315 2.854 1.00 0.00 H new ATOM 0 HA ILE A 7 2.030 -0.085 0.919 1.00 0.00 H new ATOM 0 HB ILE A 7 2.126 0.356 3.862 1.00 0.00 H new ATOM 0 HG12 ILE A 7 3.633 -1.405 3.072 1.00 0.00 H new ATOM 0 HG13 ILE A 7 2.359 -2.041 4.094 1.00 0.00 H new ATOM 0 HG21 ILE A 7 0.079 -1.060 4.034 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -0.210 0.497 3.222 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -0.078 -0.997 2.263 1.00 0.00 H new ATOM 0 HD11 ILE A 7 2.855 -3.578 2.252 1.00 0.00 H new ATOM 0 HD12 ILE A 7 1.197 -2.950 2.100 1.00 0.00 H new ATOM 0 HD13 ILE A 7 2.491 -2.305 1.063 1.00 0.00 H new ATOM 106 N LEU A 8 0.983 2.078 0.223 1.00 0.00 N ATOM 107 CA LEU A 8 0.417 3.348 -0.272 1.00 0.00 C ATOM 108 C LEU A 8 -1.125 3.364 -0.092 1.00 0.00 C ATOM 109 O LEU A 8 -1.846 2.608 -0.754 1.00 0.00 O ATOM 110 CB LEU A 8 0.846 3.481 -1.758 1.00 0.00 C ATOM 111 CG LEU A 8 2.352 3.822 -1.992 1.00 0.00 C ATOM 112 CD1 LEU A 8 2.888 3.118 -3.249 1.00 0.00 C ATOM 113 CD2 LEU A 8 2.606 5.340 -2.047 1.00 0.00 C ATOM 0 H LEU A 8 1.053 1.357 -0.495 1.00 0.00 H new ATOM 0 HA LEU A 8 0.789 4.202 0.293 1.00 0.00 H new ATOM 0 HB2 LEU A 8 0.619 2.545 -2.269 1.00 0.00 H new ATOM 0 HB3 LEU A 8 0.239 4.256 -2.226 1.00 0.00 H new ATOM 0 HG LEU A 8 2.903 3.444 -1.131 1.00 0.00 H new ATOM 0 HD11 LEU A 8 3.939 3.373 -3.389 1.00 0.00 H new ATOM 0 HD12 LEU A 8 2.789 2.039 -3.132 1.00 0.00 H new ATOM 0 HD13 LEU A 8 2.317 3.443 -4.119 1.00 0.00 H new ATOM 0 HD21 LEU A 8 3.667 5.526 -2.211 1.00 0.00 H new ATOM 0 HD22 LEU A 8 2.031 5.776 -2.864 1.00 0.00 H new ATOM 0 HD23 LEU A 8 2.300 5.795 -1.105 1.00 0.00 H new ATOM 125 N LYS A 9 -1.601 4.230 0.821 1.00 0.00 N ATOM 126 CA LYS A 9 -3.049 4.378 1.135 1.00 0.00 C ATOM 127 C LYS A 9 -3.522 5.783 0.644 1.00 0.00 C ATOM 128 O LYS A 9 -2.976 6.795 1.099 1.00 0.00 O ATOM 129 CB LYS A 9 -3.269 4.185 2.665 1.00 0.00 C ATOM 130 CG LYS A 9 -4.727 4.283 3.178 1.00 0.00 C ATOM 131 CD LYS A 9 -5.676 3.167 2.683 1.00 0.00 C ATOM 132 CE LYS A 9 -7.140 3.305 3.144 1.00 0.00 C ATOM 133 NZ LYS A 9 -7.324 3.091 4.593 1.00 0.00 N ATOM 0 H LYS A 9 -1.001 4.849 1.365 1.00 0.00 H new ATOM 0 HA LYS A 9 -3.641 3.620 0.623 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -2.875 3.208 2.944 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.673 4.931 3.191 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -4.713 4.269 4.268 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -5.137 5.247 2.877 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -5.654 3.149 1.593 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -5.292 2.206 3.025 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -7.503 4.299 2.883 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -7.754 2.588 2.598 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -8.330 3.198 4.835 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -7.007 2.133 4.845 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -6.764 3.791 5.121 1.00 0.00 H new ATOM 146 N ASN A 10 -4.561 5.863 -0.224 1.00 0.00 N ATOM 147 CA ASN A 10 -5.199 7.156 -0.595 1.00 0.00 C ATOM 148 C ASN A 10 -6.322 7.467 0.437 1.00 0.00 C ATOM 149 O ASN A 10 -7.382 6.830 0.426 1.00 0.00 O ATOM 150 CB ASN A 10 -5.708 7.139 -2.068 1.00 0.00 C ATOM 151 CG ASN A 10 -6.029 8.536 -2.640 1.00 0.00 C ATOM 152 OD1 ASN A 10 -5.133 9.297 -3.005 1.00 0.00 O ATOM 153 ND2 ASN A 10 -7.300 8.901 -2.731 1.00 0.00 N ATOM 0 H ASN A 10 -4.976 5.051 -0.681 1.00 0.00 H new ATOM 0 HA ASN A 10 -4.465 7.961 -0.556 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -4.954 6.666 -2.696 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -6.604 6.520 -2.124 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -7.542 9.818 -3.106 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -8.036 8.264 -2.426 1.00 0.00 H new ATOM 160 N GLY A 11 -6.054 8.429 1.339 1.00 0.00 N ATOM 161 CA GLY A 11 -6.981 8.782 2.434 1.00 0.00 C ATOM 162 C GLY A 11 -6.676 7.983 3.704 1.00 0.00 C ATOM 163 O GLY A 11 -5.832 8.321 4.534 1.00 0.00 O ATOM 164 OXT GLY A 11 -7.448 6.853 3.804 1.00 0.00 O ATOM 0 H GLY A 11 -5.196 8.981 1.332 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -6.906 9.848 2.647 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -8.007 8.591 2.120 1.00 0.00 H new TER 169 GLY A 11