USER MOD reduce.3.24.130724 H: found=0, std=0, add=96, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 96 hydrogens (14 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 4 HZP HN : A 4 HZP N : A 3 GLN C :(H bumps) USER MOD NoAdj-H: A 11 HZP HN : A 11 HZP N : A 10 SER C :(H bumps) USER MOD Set 1.1: A 6 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 10 SER OG : rot 76:sc= 1.27 USER MOD Set 2.1: A 4 HZP OD1 : rot -19:sc= 0.909 USER MOD Set 2.2: A 11 HZP OD1 : rot 131:sc= 0.7 USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 GLN : amide:sc= -1.08! C(o=-1.1!,f=-4.7!) USER MOD Single : A 5 THR OG1 : rot 9:sc= 0.917 USER MOD Single : A 9 ASN : amide:sc= -1.21 K(o=-1.2,f=-6.1!) USER MOD Single : A 15 HIS : no HD1:sc= -0.222 X(o=-0.22,f=-0.22) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 8.222 3.352 0.766 1.00 1.56 N ATOM 2 CA ALA A 1 9.202 2.910 -0.255 1.00 1.52 C ATOM 3 C ALA A 1 8.851 1.523 -0.782 1.00 1.41 C ATOM 4 O ALA A 1 8.471 1.375 -1.943 1.00 1.82 O ATOM 5 CB ALA A 1 10.614 2.923 0.315 1.00 1.85 C ATOM 0 H1 ALA A 1 8.482 4.299 1.110 1.00 1.56 H new ATOM 0 H2 ALA A 1 7.272 3.386 0.344 1.00 1.56 H new ATOM 0 H3 ALA A 1 8.224 2.682 1.562 1.00 1.56 H new ATOM 0 HA ALA A 1 9.160 3.611 -1.089 1.00 1.52 H new ATOM 0 HB1 ALA A 1 11.318 2.595 -0.450 1.00 1.85 H new ATOM 0 HB2 ALA A 1 10.868 3.934 0.634 1.00 1.85 H new ATOM 0 HB3 ALA A 1 10.667 2.249 1.170 1.00 1.85 H new ATOM 13 N PHE A 2 8.967 0.511 0.074 1.00 1.39 N ATOM 14 CA PHE A 2 8.658 -0.859 -0.322 1.00 1.50 C ATOM 15 C PHE A 2 7.170 -1.004 -0.612 1.00 1.32 C ATOM 16 O PHE A 2 6.773 -1.468 -1.684 1.00 1.65 O ATOM 17 CB PHE A 2 9.081 -1.849 0.769 1.00 1.72 C ATOM 18 CG PHE A 2 10.567 -1.922 0.978 1.00 1.94 C ATOM 19 CD1 PHE A 2 11.353 -2.731 0.172 1.00 2.24 C ATOM 20 CD2 PHE A 2 11.180 -1.191 1.983 1.00 2.29 C ATOM 21 CE1 PHE A 2 12.718 -2.807 0.362 1.00 2.82 C ATOM 22 CE2 PHE A 2 12.546 -1.263 2.178 1.00 2.71 C ATOM 23 CZ PHE A 2 13.316 -2.072 1.367 1.00 2.97 C ATOM 0 H PHE A 2 9.271 0.613 1.042 1.00 1.39 H new ATOM 0 HA PHE A 2 9.218 -1.085 -1.229 1.00 1.50 H new ATOM 0 HB2 PHE A 2 8.605 -1.566 1.708 1.00 1.72 H new ATOM 0 HB3 PHE A 2 8.711 -2.841 0.510 1.00 1.72 H new ATOM 0 HD1 PHE A 2 10.891 -3.309 -0.615 1.00 2.24 H new ATOM 0 HD2 PHE A 2 10.583 -0.557 2.622 1.00 2.29 H new ATOM 0 HE1 PHE A 2 13.318 -3.441 -0.275 1.00 2.82 H new ATOM 0 HE2 PHE A 2 13.011 -0.687 2.964 1.00 2.71 H new ATOM 0 HZ PHE A 2 14.384 -2.130 1.518 1.00 2.97 H new ATOM 33 N GLN A 3 6.354 -0.604 0.346 1.00 1.01 N ATOM 34 CA GLN A 3 4.918 -0.616 0.182 1.00 1.01 C ATOM 35 C GLN A 3 4.468 0.660 -0.524 1.00 0.79 C ATOM 36 O GLN A 3 5.025 1.730 -0.287 1.00 0.69 O ATOM 37 CB GLN A 3 4.233 -0.746 1.548 1.00 1.10 C ATOM 38 CG GLN A 3 4.392 0.469 2.462 1.00 1.04 C ATOM 39 CD GLN A 3 5.820 0.739 2.893 1.00 1.51 C ATOM 40 OE1 GLN A 3 6.631 -0.177 3.014 1.00 2.06 O ATOM 41 NE2 GLN A 3 6.136 2.000 3.127 1.00 2.12 N ATOM 0 H GLN A 3 6.669 -0.264 1.254 1.00 1.01 H new ATOM 0 HA GLN A 3 4.634 -1.473 -0.429 1.00 1.01 H new ATOM 0 HB2 GLN A 3 3.170 -0.928 1.390 1.00 1.10 H new ATOM 0 HB3 GLN A 3 4.634 -1.622 2.058 1.00 1.10 H new ATOM 0 HG2 GLN A 3 4.007 1.349 1.948 1.00 1.04 H new ATOM 0 HG3 GLN A 3 3.777 0.324 3.350 1.00 1.04 H new ATOM 0 HE21 GLN A 3 5.434 2.731 3.015 1.00 2.12 H new ATOM 0 HE22 GLN A 3 7.082 2.243 3.420 1.00 2.12 H new HETATM 50 N HZP A 4 3.480 0.553 -1.424 1.00 0.94 N HETATM 51 CA HZP A 4 2.897 1.718 -2.109 1.00 0.99 C HETATM 52 C HZP A 4 2.102 2.596 -1.145 1.00 1.07 C HETATM 53 O HZP A 4 0.869 2.524 -1.100 1.00 1.40 O HETATM 54 CB HZP A 4 1.972 1.086 -3.153 1.00 1.29 C HETATM 55 CG HZP A 4 1.628 -0.257 -2.591 1.00 1.42 C HETATM 56 CD HZP A 4 2.865 -0.712 -1.866 1.00 1.26 C HETATM 57 OD1 HZP A 4 0.536 -0.156 -1.677 1.00 1.59 O HETATM 0 HOD1 HZP A 4 0.447 0.772 -1.374 1.00 1.59 H new HETATM 0 HG HZP A 4 1.327 -0.954 -3.373 1.00 1.42 H new HETATM 0 HDA HZP A 4 3.530 -1.277 -2.519 1.00 1.26 H new HETATM 0 HD HZP A 4 2.623 -1.358 -1.022 1.00 1.26 H new HETATM 0 HBA HZP A 4 1.079 1.691 -3.309 1.00 1.29 H new HETATM 0 HB HZP A 4 2.468 0.996 -4.119 1.00 1.29 H new HETATM 0 HA HZP A 4 3.655 2.372 -2.540 1.00 0.99 H new ATOM 65 N THR A 5 2.827 3.411 -0.373 1.00 0.94 N ATOM 66 CA THR A 5 2.254 4.251 0.682 1.00 1.16 C ATOM 67 C THR A 5 1.455 3.401 1.670 1.00 1.27 C ATOM 68 O THR A 5 1.668 2.189 1.749 1.00 2.15 O ATOM 69 CB THR A 5 1.391 5.417 0.118 1.00 1.66 C ATOM 70 OG1 THR A 5 0.286 4.930 -0.651 1.00 1.97 O ATOM 71 CG2 THR A 5 2.239 6.336 -0.747 1.00 1.90 C ATOM 0 H THR A 5 3.838 3.507 -0.464 1.00 0.94 H new ATOM 0 HA THR A 5 3.087 4.713 1.212 1.00 1.16 H new ATOM 0 HB THR A 5 1.001 5.973 0.971 1.00 1.66 H new ATOM 0 HG1 THR A 5 0.213 3.959 -0.541 1.00 1.97 H new ATOM 0 HG21 THR A 5 1.620 7.146 -1.133 1.00 1.90 H new ATOM 0 HG22 THR A 5 3.050 6.753 -0.149 1.00 1.90 H new ATOM 0 HG23 THR A 5 2.656 5.769 -1.580 1.00 1.90 H new ATOM 79 N THR A 6 0.590 4.047 2.443 1.00 1.06 N ATOM 80 CA THR A 6 -0.281 3.363 3.400 1.00 1.26 C ATOM 81 C THR A 6 -0.862 2.063 2.815 1.00 0.96 C ATOM 82 O THR A 6 -1.681 2.086 1.896 1.00 1.13 O ATOM 83 CB THR A 6 -1.429 4.301 3.858 1.00 1.84 C ATOM 84 OG1 THR A 6 -2.384 3.581 4.647 1.00 2.43 O ATOM 85 CG2 THR A 6 -2.123 4.955 2.670 1.00 2.19 C ATOM 0 H THR A 6 0.470 5.060 2.426 1.00 1.06 H new ATOM 0 HA THR A 6 0.329 3.097 4.263 1.00 1.26 H new ATOM 0 HB THR A 6 -0.985 5.088 4.467 1.00 1.84 H new ATOM 0 HG1 THR A 6 -3.100 4.188 4.928 1.00 2.43 H new ATOM 0 HG21 THR A 6 -2.921 5.605 3.028 1.00 2.19 H new ATOM 0 HG22 THR A 6 -1.400 5.545 2.106 1.00 2.19 H new ATOM 0 HG23 THR A 6 -2.544 4.184 2.025 1.00 2.19 H new ATOM 93 N PRO A 7 -0.411 0.899 3.325 1.00 0.81 N ATOM 94 CA PRO A 7 -0.843 -0.408 2.828 1.00 0.78 C ATOM 95 C PRO A 7 -2.242 -0.785 3.298 1.00 0.74 C ATOM 96 O PRO A 7 -2.982 0.050 3.818 1.00 1.23 O ATOM 97 CB PRO A 7 0.188 -1.386 3.407 1.00 1.12 C ATOM 98 CG PRO A 7 1.223 -0.549 4.081 1.00 1.14 C ATOM 99 CD PRO A 7 0.565 0.759 4.407 1.00 1.10 C ATOM 0 HA PRO A 7 -0.895 -0.417 1.739 1.00 0.78 H new ATOM 0 HB2 PRO A 7 -0.280 -2.071 4.114 1.00 1.12 H new ATOM 0 HB3 PRO A 7 0.632 -1.995 2.619 1.00 1.12 H new ATOM 0 HG2 PRO A 7 1.588 -1.036 4.985 1.00 1.14 H new ATOM 0 HG3 PRO A 7 2.085 -0.399 3.430 1.00 1.14 H new ATOM 0 HD2 PRO A 7 0.086 0.740 5.386 1.00 1.10 H new ATOM 0 HD3 PRO A 7 1.280 1.582 4.418 1.00 1.10 H new ATOM 107 N GLY A 8 -2.595 -2.051 3.117 1.00 0.74 N ATOM 108 CA GLY A 8 -3.917 -2.514 3.477 1.00 0.79 C ATOM 109 C GLY A 8 -4.944 -2.139 2.433 1.00 0.74 C ATOM 110 O GLY A 8 -6.132 -2.028 2.732 1.00 1.17 O ATOM 0 H GLY A 8 -1.984 -2.768 2.725 1.00 0.74 H new ATOM 0 HA2 GLY A 8 -3.902 -3.597 3.601 1.00 0.79 H new ATOM 0 HA3 GLY A 8 -4.203 -2.087 4.438 1.00 0.79 H new ATOM 114 N ASN A 9 -4.469 -1.934 1.205 1.00 1.05 N ATOM 115 CA ASN A 9 -5.323 -1.560 0.079 1.00 1.38 C ATOM 116 C ASN A 9 -6.004 -0.216 0.320 1.00 1.13 C ATOM 117 O ASN A 9 -7.090 0.039 -0.199 1.00 1.89 O ATOM 118 CB ASN A 9 -6.374 -2.642 -0.190 1.00 2.39 C ATOM 119 CG ASN A 9 -5.781 -3.913 -0.763 1.00 3.21 C ATOM 120 OD1 ASN A 9 -4.835 -3.878 -1.548 1.00 3.66 O ATOM 121 ND2 ASN A 9 -6.326 -5.047 -0.363 1.00 3.96 N ATOM 0 H ASN A 9 -3.482 -2.023 0.963 1.00 1.05 H new ATOM 0 HA ASN A 9 -4.684 -1.465 -0.799 1.00 1.38 H new ATOM 0 HB2 ASN A 9 -6.892 -2.876 0.740 1.00 2.39 H new ATOM 0 HB3 ASN A 9 -7.121 -2.252 -0.882 1.00 2.39 H new ATOM 0 HD21 ASN A 9 -5.963 -5.936 -0.706 1.00 3.96 H new ATOM 0 HD22 ASN A 9 -7.110 -5.034 0.289 1.00 3.96 H new ATOM 128 N SER A 10 -5.357 0.641 1.101 1.00 0.88 N ATOM 129 CA SER A 10 -5.897 1.963 1.392 1.00 1.64 C ATOM 130 C SER A 10 -5.955 2.836 0.128 1.00 1.50 C ATOM 131 O SER A 10 -6.998 3.422 -0.158 1.00 2.03 O ATOM 132 CB SER A 10 -5.086 2.652 2.494 1.00 2.42 C ATOM 133 OG SER A 10 -4.960 1.812 3.628 1.00 2.86 O ATOM 0 H SER A 10 -4.459 0.444 1.543 1.00 0.88 H new ATOM 0 HA SER A 10 -6.918 1.832 1.750 1.00 1.64 H new ATOM 0 HB2 SER A 10 -4.097 2.910 2.116 1.00 2.42 H new ATOM 0 HB3 SER A 10 -5.572 3.585 2.780 1.00 2.42 H new ATOM 0 HG SER A 10 -4.293 1.117 3.448 1.00 2.86 H new HETATM 139 N HZP A 11 -4.862 2.931 -0.672 1.00 1.06 N HETATM 140 CA HZP A 11 -4.878 3.695 -1.911 1.00 1.03 C HETATM 141 C HZP A 11 -5.251 2.816 -3.098 1.00 1.12 C HETATM 142 O HZP A 11 -5.033 3.177 -4.255 1.00 1.52 O HETATM 143 CB HZP A 11 -3.435 4.185 -2.026 1.00 1.13 C HETATM 144 CG HZP A 11 -2.597 3.188 -1.262 1.00 1.27 C HETATM 145 CD HZP A 11 -3.536 2.321 -0.456 1.00 1.22 C HETATM 146 OD1 HZP A 11 -1.832 2.391 -2.178 1.00 1.41 O HETATM 0 HOD1 HZP A 11 -0.897 2.364 -1.886 1.00 1.41 H new HETATM 0 HG HZP A 11 -1.898 3.697 -0.598 1.00 1.27 H new HETATM 0 HDA HZP A 11 -3.267 2.316 0.600 1.00 1.22 H new HETATM 0 HD HZP A 11 -3.513 1.286 -0.796 1.00 1.22 H new HETATM 0 HBA HZP A 11 -3.123 4.239 -3.069 1.00 1.13 H new HETATM 0 HB HZP A 11 -3.328 5.186 -1.609 1.00 1.13 H new HETATM 0 HA HZP A 11 -5.611 4.501 -1.908 1.00 1.03 H new ATOM 154 N GLY A 12 -5.816 1.658 -2.792 1.00 1.50 N ATOM 155 CA GLY A 12 -6.202 0.716 -3.816 1.00 1.81 C ATOM 156 C GLY A 12 -5.466 -0.597 -3.678 1.00 1.34 C ATOM 157 O GLY A 12 -6.044 -1.666 -3.876 1.00 1.56 O ATOM 0 H GLY A 12 -6.015 1.353 -1.839 1.00 1.50 H new ATOM 0 HA2 GLY A 12 -7.276 0.538 -3.760 1.00 1.81 H new ATOM 0 HA3 GLY A 12 -6.001 1.144 -4.798 1.00 1.81 H new ATOM 161 N VAL A 13 -4.195 -0.518 -3.310 1.00 1.06 N ATOM 162 CA VAL A 13 -3.357 -1.700 -3.197 1.00 0.94 C ATOM 163 C VAL A 13 -2.484 -1.605 -1.939 1.00 0.94 C ATOM 164 O VAL A 13 -2.407 -0.548 -1.314 1.00 1.85 O ATOM 165 CB VAL A 13 -2.484 -1.866 -4.467 1.00 1.42 C ATOM 166 CG1 VAL A 13 -1.408 -0.794 -4.537 1.00 2.01 C ATOM 167 CG2 VAL A 13 -1.874 -3.258 -4.548 1.00 1.99 C ATOM 0 H VAL A 13 -3.721 0.357 -3.084 1.00 1.06 H new ATOM 0 HA VAL A 13 -3.994 -2.580 -3.109 1.00 0.94 H new ATOM 0 HB VAL A 13 -3.138 -1.743 -5.330 1.00 1.42 H new ATOM 0 HG11 VAL A 13 -0.811 -0.936 -5.438 1.00 2.01 H new ATOM 0 HG12 VAL A 13 -1.876 0.190 -4.563 1.00 2.01 H new ATOM 0 HG13 VAL A 13 -0.764 -0.867 -3.660 1.00 2.01 H new ATOM 0 HG21 VAL A 13 -1.269 -3.338 -5.451 1.00 1.99 H new ATOM 0 HG22 VAL A 13 -1.247 -3.432 -3.674 1.00 1.99 H new ATOM 0 HG23 VAL A 13 -2.669 -4.003 -4.577 1.00 1.99 H new ATOM 177 N GLY A 14 -1.872 -2.714 -1.545 1.00 0.93 N ATOM 178 CA GLY A 14 -1.007 -2.717 -0.384 1.00 1.12 C ATOM 179 C GLY A 14 -1.406 -3.780 0.618 1.00 1.65 C ATOM 180 O GLY A 14 -2.547 -4.232 0.627 1.00 2.10 O ATOM 0 H GLY A 14 -1.961 -3.616 -2.013 1.00 0.93 H new ATOM 0 HA2 GLY A 14 0.023 -2.885 -0.700 1.00 1.12 H new ATOM 0 HA3 GLY A 14 -1.039 -1.738 0.094 1.00 1.12 H new ATOM 184 N HIS A 15 -0.480 -4.163 1.482 1.00 1.91 N ATOM 185 CA HIS A 15 -0.743 -5.208 2.462 1.00 2.63 C ATOM 186 C HIS A 15 -0.406 -4.714 3.864 1.00 2.88 C ATOM 187 O HIS A 15 -1.339 -4.545 4.675 1.00 3.11 O ATOM 188 CB HIS A 15 0.029 -6.498 2.122 1.00 3.38 C ATOM 189 CG HIS A 15 1.525 -6.357 2.069 1.00 4.23 C ATOM 190 ND1 HIS A 15 2.366 -6.940 2.990 1.00 4.85 N ATOM 191 CD2 HIS A 15 2.330 -5.717 1.186 1.00 4.97 C ATOM 192 CE1 HIS A 15 3.618 -6.666 2.677 1.00 5.75 C ATOM 193 NE2 HIS A 15 3.626 -5.927 1.587 1.00 5.86 N ATOM 194 OXT HIS A 15 0.780 -4.443 4.130 1.00 3.39 O ATOM 0 H HIS A 15 0.459 -3.768 1.526 1.00 1.91 H new ATOM 0 HA HIS A 15 -1.806 -5.449 2.431 1.00 2.63 H new ATOM 0 HB2 HIS A 15 -0.222 -7.258 2.862 1.00 3.38 H new ATOM 0 HB3 HIS A 15 -0.319 -6.866 1.157 1.00 3.38 H new ATOM 0 HD2 HIS A 15 2.011 -5.147 0.326 1.00 4.97 H new ATOM 0 HE1 HIS A 15 4.490 -6.993 3.223 1.00 5.75 H new ATOM 0 HE2 HIS A 15 4.458 -5.569 1.118 1.00 5.86 H new TER 203 HIS A 15