USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 103 hydrogens (27 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 3 MK8 HN : A 3 MK8 N : A 2 LYS C :(H bumps) USER MOD NoAdj-H: A 3 MK8 HEB : A 3 MK8 CE : A 7 MK8 CE :(H bumps) USER MOD NoAdj-H: A 3 MK8 HE : A 3 MK8 CE : A 7 MK8 CE :(H bumps) USER MOD NoAdj-H: A 7 MK8 HNA : A 7 MK8 N : A 6 GLN C :(H bumps) USER MOD NoAdj-H: A 7 MK8 HN : A 7 MK8 N : A 6 GLN C :(H bumps) USER MOD NoAdj-H: A 7 MK8 HEB : A 7 MK8 CE : A 3 MK8 CE :(H bumps) USER MOD NoAdj-H: A 7 MK8 HEA : A 7 MK8 CE : A 3 MK8 CE :(H bumps) USER MOD Single : A 1 HIS : no HE2:sc= 0.103 K(o=0.1,f=-2) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=-0.066) USER MOD Single : A 6 GLN : amide:sc= 0 K(o=0,f=-3.1!) USER MOD Single : A 9 GLN : amide:sc= -0.788 K(o=-0.79,f=-4.1!) USER MOD Single : A 11 SER OG : rot -92:sc= 0.156 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 5.066 5.653 3.226 1.00 0.00 C HETATM 2 O ACE A 0 4.050 5.095 3.685 1.00 0.00 O HETATM 3 CH3 ACE A 0 6.346 5.642 4.034 1.00 0.00 C HETATM 0 H1 ACE A 0 7.131 5.144 3.465 1.00 0.00 H new HETATM 0 H2 ACE A 0 6.649 6.667 4.250 1.00 0.00 H new HETATM 0 H3 ACE A 0 6.181 5.108 4.970 1.00 0.00 H new ATOM 7 N HIS A 1 5.135 6.310 2.014 1.00 0.00 N ATOM 8 CA HIS A 1 3.999 6.448 1.078 1.00 0.00 C ATOM 9 C HIS A 1 3.748 5.131 0.316 1.00 0.00 C ATOM 10 O HIS A 1 2.612 4.903 -0.140 1.00 0.00 O ATOM 11 CB HIS A 1 4.266 7.606 0.096 1.00 0.00 C ATOM 12 CG HIS A 1 3.034 8.126 -0.592 1.00 0.00 C ATOM 13 ND1 HIS A 1 2.226 7.336 -1.382 1.00 0.00 N ATOM 14 CD2 HIS A 1 2.475 9.361 -0.602 1.00 0.00 C ATOM 15 CE1 HIS A 1 1.225 8.061 -1.848 1.00 0.00 C ATOM 16 NE2 HIS A 1 1.352 9.292 -1.389 1.00 0.00 N ATOM 0 H HIS A 1 5.990 6.753 1.676 1.00 0.00 H new ATOM 0 HA HIS A 1 3.101 6.674 1.652 1.00 0.00 H new ATOM 0 HB2 HIS A 1 4.739 8.425 0.637 1.00 0.00 H new ATOM 0 HB3 HIS A 1 4.976 7.271 -0.660 1.00 0.00 H new ATOM 0 HD1 HIS A 1 2.378 6.346 -1.576 1.00 0.00 H new ATOM 0 HD2 HIS A 1 2.844 10.236 -0.087 1.00 0.00 H new ATOM 0 HE1 HIS A 1 0.436 7.707 -2.495 1.00 0.00 H new ATOM 25 N LYS A 2 4.838 4.288 0.185 1.00 0.00 N ATOM 26 CA LYS A 2 4.801 2.979 -0.527 1.00 0.00 C ATOM 27 C LYS A 2 4.004 1.891 0.218 1.00 0.00 C ATOM 28 O LYS A 2 3.190 1.180 -0.405 1.00 0.00 O ATOM 29 CB LYS A 2 6.218 2.457 -0.829 1.00 0.00 C ATOM 30 CG LYS A 2 6.937 3.193 -1.959 1.00 0.00 C ATOM 31 CD LYS A 2 8.281 2.546 -2.275 1.00 0.00 C ATOM 32 CE LYS A 2 9.057 3.324 -3.333 1.00 0.00 C ATOM 33 NZ LYS A 2 10.343 2.657 -3.680 1.00 0.00 N ATOM 0 H LYS A 2 5.755 4.509 0.573 1.00 0.00 H new ATOM 0 HA LYS A 2 4.279 3.183 -1.462 1.00 0.00 H new ATOM 0 HB2 LYS A 2 6.820 2.532 0.077 1.00 0.00 H new ATOM 0 HB3 LYS A 2 6.155 1.399 -1.084 1.00 0.00 H new ATOM 0 HG2 LYS A 2 6.312 3.192 -2.852 1.00 0.00 H new ATOM 0 HG3 LYS A 2 7.090 4.235 -1.678 1.00 0.00 H new ATOM 0 HD2 LYS A 2 8.876 2.482 -1.364 1.00 0.00 H new ATOM 0 HD3 LYS A 2 8.119 1.525 -2.622 1.00 0.00 H new ATOM 0 HE2 LYS A 2 8.446 3.425 -4.230 1.00 0.00 H new ATOM 0 HE3 LYS A 2 9.257 4.332 -2.969 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 10.841 3.216 -4.402 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 10.937 2.583 -2.829 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 10.151 1.705 -4.052 1.00 0.00 H new HETATM 47 C MK8 A 3 2.066 0.572 2.145 1.00 0.00 C HETATM 48 N MK8 A 3 4.269 1.715 1.581 1.00 0.00 N HETATM 49 O MK8 A 3 1.516 -0.495 1.782 1.00 0.00 O HETATM 50 CA MK8 A 3 3.621 0.658 2.455 1.00 0.00 C HETATM 51 CB MK8 A 3 3.824 1.052 3.983 1.00 0.00 C HETATM 52 CD MK8 A 3 1.702 0.203 5.288 1.00 0.00 C HETATM 53 CE MK8 A 3 1.058 -0.401 6.560 1.00 0.00 C HETATM 54 CG MK8 A 3 3.228 0.150 5.139 1.00 0.00 C HETATM 55 CB1 MK8 A 3 4.421 -0.653 2.139 1.00 0.00 C HETATM 0 HB1B MK8 A 3 4.024 -1.474 2.736 1.00 0.00 H new HETATM 0 HB1A MK8 A 3 4.322 -0.893 1.080 1.00 0.00 H new HETATM 0 HNA MK8 A 3 5.270 1.896 1.657 1.00 0.00 H new HETATM 0 HGA MK8 A 3 3.524 -0.884 4.961 1.00 0.00 H new HETATM 0 HG MK8 A 3 3.680 0.452 6.084 1.00 0.00 H new HETATM 0 HEA MK8 A 3 1.439 0.115 7.441 1.00 0.00 H new HETATM 0 HDA MK8 A 3 1.268 -0.303 4.426 1.00 0.00 H new HETATM 0 HD MK8 A 3 1.400 1.249 5.229 1.00 0.00 H new HETATM 0 HBA MK8 A 3 4.898 1.125 4.155 1.00 0.00 H new HETATM 0 HB1 MK8 A 3 5.473 -0.504 2.381 1.00 0.00 H new HETATM 0 HB MK8 A 3 3.412 2.053 4.113 1.00 0.00 H new ATOM 67 N LEU A 4 1.371 1.763 2.361 1.00 0.00 N ATOM 68 CA LEU A 4 -0.101 1.917 2.191 1.00 0.00 C ATOM 69 C LEU A 4 -0.575 1.412 0.830 1.00 0.00 C ATOM 70 O LEU A 4 -1.678 0.834 0.754 1.00 0.00 O ATOM 71 CB LEU A 4 -0.561 3.377 2.433 1.00 0.00 C ATOM 72 CG LEU A 4 -2.088 3.602 2.623 1.00 0.00 C ATOM 73 CD1 LEU A 4 -2.557 3.242 4.039 1.00 0.00 C ATOM 74 CD2 LEU A 4 -2.455 5.042 2.300 1.00 0.00 C ATOM 0 H LEU A 4 1.833 2.623 2.655 1.00 0.00 H new ATOM 0 HA LEU A 4 -0.568 1.294 2.953 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -0.048 3.754 3.318 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -0.229 3.983 1.590 1.00 0.00 H new ATOM 0 HG LEU A 4 -2.600 2.934 1.931 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -3.630 3.416 4.122 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -2.343 2.192 4.237 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -2.031 3.862 4.765 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -3.527 5.184 2.438 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -1.912 5.714 2.965 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -2.190 5.262 1.266 1.00 0.00 H new ATOM 86 N HIS A 5 0.289 1.623 -0.231 1.00 0.00 N ATOM 87 CA HIS A 5 0.015 1.187 -1.618 1.00 0.00 C ATOM 88 C HIS A 5 -0.176 -0.341 -1.645 1.00 0.00 C ATOM 89 O HIS A 5 -1.073 -0.843 -2.344 1.00 0.00 O ATOM 90 CB HIS A 5 1.155 1.643 -2.545 1.00 0.00 C ATOM 91 CG HIS A 5 0.825 1.585 -4.011 1.00 0.00 C ATOM 92 ND1 HIS A 5 -0.242 2.260 -4.566 1.00 0.00 N ATOM 93 CD2 HIS A 5 1.429 0.934 -5.035 1.00 0.00 C ATOM 94 CE1 HIS A 5 -0.282 2.025 -5.866 1.00 0.00 C ATOM 95 NE2 HIS A 5 0.721 1.225 -6.176 1.00 0.00 N ATOM 0 H HIS A 5 1.185 2.100 -0.127 1.00 0.00 H new ATOM 0 HA HIS A 5 -0.904 1.646 -1.982 1.00 0.00 H new ATOM 0 HB2 HIS A 5 1.429 2.666 -2.287 1.00 0.00 H new ATOM 0 HB3 HIS A 5 2.030 1.021 -2.357 1.00 0.00 H new ATOM 0 HD2 HIS A 5 2.304 0.304 -4.967 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -1.012 2.420 -6.557 1.00 0.00 H new ATOM 0 HE2 HIS A 5 0.936 0.879 -7.111 1.00 0.00 H new ATOM 104 N GLN A 6 0.697 -1.043 -0.843 1.00 0.00 N ATOM 105 CA GLN A 6 0.692 -2.521 -0.695 1.00 0.00 C ATOM 106 C GLN A 6 -0.580 -3.042 0.005 1.00 0.00 C ATOM 107 O GLN A 6 -1.246 -3.936 -0.538 1.00 0.00 O ATOM 108 CB GLN A 6 1.934 -3.017 0.072 1.00 0.00 C ATOM 109 CG GLN A 6 3.190 -3.185 -0.782 1.00 0.00 C ATOM 110 CD GLN A 6 4.294 -3.932 -0.054 1.00 0.00 C ATOM 111 OE1 GLN A 6 4.709 -3.538 1.034 1.00 0.00 O ATOM 112 NE2 GLN A 6 4.787 -5.010 -0.658 1.00 0.00 N ATOM 0 H GLN A 6 1.419 -0.587 -0.286 1.00 0.00 H new ATOM 0 HA GLN A 6 0.711 -2.920 -1.709 1.00 0.00 H new ATOM 0 HB2 GLN A 6 2.151 -2.315 0.877 1.00 0.00 H new ATOM 0 HB3 GLN A 6 1.698 -3.974 0.538 1.00 0.00 H new ATOM 0 HG2 GLN A 6 2.935 -3.721 -1.696 1.00 0.00 H new ATOM 0 HG3 GLN A 6 3.556 -2.203 -1.081 1.00 0.00 H new ATOM 0 HE21 GLN A 6 4.415 -5.304 -1.561 1.00 0.00 H new ATOM 0 HE22 GLN A 6 5.537 -5.543 -0.218 1.00 0.00 H new HETATM 121 C MK8 A 7 -3.386 -2.749 1.228 1.00 0.00 C HETATM 122 N MK8 A 7 -0.892 -2.486 1.241 1.00 0.00 N HETATM 123 O MK8 A 7 -4.373 -3.531 1.383 1.00 0.00 O HETATM 124 CA MK8 A 7 -2.067 -2.882 2.086 1.00 0.00 C HETATM 125 CB MK8 A 7 -2.224 -1.895 3.298 1.00 0.00 C HETATM 126 CD MK8 A 7 -1.297 -1.199 5.564 1.00 0.00 C HETATM 127 CE MK8 A 7 -0.192 -0.988 6.670 1.00 0.00 C HETATM 128 CG MK8 A 7 -0.950 -1.466 4.084 1.00 0.00 C HETATM 129 CB1 MK8 A 7 -1.853 -4.333 2.643 1.00 0.00 C HETATM 0 HB1B MK8 A 7 -2.695 -4.606 3.279 1.00 0.00 H new HETATM 0 HB1A MK8 A 7 -1.783 -5.035 1.812 1.00 0.00 H new HETATM 0 HGA MK8 A 7 -0.193 -2.247 4.016 1.00 0.00 H new HETATM 0 HG MK8 A 7 -0.523 -0.569 3.636 1.00 0.00 H new HETATM 0 HE MK8 A 7 -0.670 -0.816 7.634 1.00 0.00 H new HETATM 0 HDA MK8 A 7 -1.914 -2.035 5.895 1.00 0.00 H new HETATM 0 HD MK8 A 7 -1.928 -0.311 5.581 1.00 0.00 H new HETATM 0 HBA MK8 A 7 -2.704 -0.989 2.927 1.00 0.00 H new HETATM 0 HB1 MK8 A 7 -0.932 -4.367 3.225 1.00 0.00 H new HETATM 0 HB MK8 A 7 -2.913 -2.352 4.009 1.00 0.00 H new ATOM 141 N LEU A 8 -3.392 -1.672 0.354 1.00 0.00 N ATOM 142 CA LEU A 8 -4.540 -1.307 -0.522 1.00 0.00 C ATOM 143 C LEU A 8 -4.865 -2.387 -1.572 1.00 0.00 C ATOM 144 O LEU A 8 -6.052 -2.547 -1.916 1.00 0.00 O ATOM 145 CB LEU A 8 -4.293 0.053 -1.217 1.00 0.00 C ATOM 146 CG LEU A 8 -5.532 0.740 -1.849 1.00 0.00 C ATOM 147 CD1 LEU A 8 -6.367 1.486 -0.806 1.00 0.00 C ATOM 148 CD2 LEU A 8 -5.107 1.690 -2.958 1.00 0.00 C ATOM 0 H LEU A 8 -2.594 -1.045 0.251 1.00 0.00 H new ATOM 0 HA LEU A 8 -5.408 -1.226 0.132 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -3.859 0.736 -0.487 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -3.548 -0.093 -1.999 1.00 0.00 H new ATOM 0 HG LEU A 8 -6.158 -0.046 -2.272 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -7.224 1.952 -1.292 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -6.716 0.783 -0.049 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -5.756 2.255 -0.333 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -5.989 2.163 -3.390 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -4.448 2.456 -2.548 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -4.579 1.133 -3.732 1.00 0.00 H new ATOM 160 N GLN A 9 -3.788 -3.082 -2.096 1.00 0.00 N ATOM 161 CA GLN A 9 -3.909 -4.124 -3.157 1.00 0.00 C ATOM 162 C GLN A 9 -4.325 -5.512 -2.637 1.00 0.00 C ATOM 163 O GLN A 9 -5.225 -6.129 -3.243 1.00 0.00 O ATOM 164 CB GLN A 9 -2.597 -4.246 -3.957 1.00 0.00 C ATOM 165 CG GLN A 9 -2.344 -3.105 -4.949 1.00 0.00 C ATOM 166 CD GLN A 9 -3.310 -3.088 -6.132 1.00 0.00 C ATOM 167 OE1 GLN A 9 -4.526 -3.075 -5.951 1.00 0.00 O ATOM 168 NE2 GLN A 9 -2.767 -3.071 -7.348 1.00 0.00 N ATOM 0 H GLN A 9 -2.828 -2.927 -1.789 1.00 0.00 H new ATOM 0 HA GLN A 9 -4.716 -3.780 -3.803 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -1.763 -4.292 -3.257 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -2.607 -5.189 -4.503 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -2.416 -2.154 -4.420 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -1.324 -3.184 -5.326 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -1.753 -3.083 -7.454 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -3.366 -3.046 -8.174 1.00 0.00 H new ATOM 177 N ASP A 10 -3.626 -6.005 -1.550 1.00 0.00 N ATOM 178 CA ASP A 10 -3.854 -7.350 -0.950 1.00 0.00 C ATOM 179 C ASP A 10 -5.225 -7.503 -0.254 1.00 0.00 C ATOM 180 O ASP A 10 -5.556 -8.644 0.131 1.00 0.00 O ATOM 181 CB ASP A 10 -2.710 -7.702 0.027 1.00 0.00 C ATOM 182 CG ASP A 10 -2.758 -9.146 0.504 1.00 0.00 C ATOM 183 OD1 ASP A 10 -2.692 -10.054 -0.350 1.00 0.00 O ATOM 184 OD2 ASP A 10 -2.862 -9.364 1.728 1.00 0.00 O ATOM 0 H ASP A 10 -2.895 -5.473 -1.078 1.00 0.00 H new ATOM 0 HA ASP A 10 -3.861 -8.054 -1.782 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -1.753 -7.518 -0.462 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -2.760 -7.038 0.890 1.00 0.00 H new ATOM 189 N SER A 11 -6.006 -6.361 -0.100 1.00 0.00 N ATOM 190 CA SER A 11 -7.348 -6.361 0.556 1.00 0.00 C ATOM 191 C SER A 11 -8.477 -6.804 -0.430 1.00 0.00 C ATOM 192 O SER A 11 -8.732 -8.002 -0.539 1.00 0.00 O ATOM 193 CB SER A 11 -7.619 -5.005 1.257 1.00 0.00 C ATOM 194 OG SER A 11 -7.319 -3.917 0.401 1.00 0.00 O ATOM 0 H SER A 11 -5.713 -5.440 -0.427 1.00 0.00 H new ATOM 0 HA SER A 11 -7.350 -7.115 1.344 1.00 0.00 H new ATOM 0 HB2 SER A 11 -8.664 -4.953 1.563 1.00 0.00 H new ATOM 0 HB3 SER A 11 -7.018 -4.935 2.163 1.00 0.00 H new ATOM 0 HG SER A 11 -6.391 -3.635 0.543 1.00 0.00 H new HETATM 200 N NH2 A 12 -9.175 -5.888 -1.135 1.00 0.00 N TER 203 NH2 A 12