USER MOD reduce.3.24.130724 H: found=0, std=0, add=96, rem=0, adj=6 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 5 THR OG1 : rot 8:sc= 0.998 USER MOD Set 1.2: A 6 THR OG1 : rot 130:sc= -0.886 USER MOD Set 2.1: A 4 HZP OD1 : rot 24:sc= 1.24 USER MOD Set 2.2: A 10 SER OG : rot 116:sc= 1.06 USER MOD Set 2.3: A 11 HZP OD1 : rot 180:sc= 0.0987 USER MOD Set 3.1: A 1 ALA N :NH3+ 151:sc= 1.24 (180deg=0) USER MOD Set 3.2: A 3 GLN : amide:sc= -0.792! C(o=0.45!,f=-12!) USER MOD Single : A 9 ASN : amide:sc= -0.0103 X(o=-0.01,f=0) USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 7.721 1.967 0.843 1.00 1.56 N ATOM 2 CA ALA A 1 8.376 1.964 -0.486 1.00 1.52 C ATOM 3 C ALA A 1 7.593 1.113 -1.478 1.00 1.41 C ATOM 4 O ALA A 1 7.008 1.639 -2.425 1.00 1.82 O ATOM 5 CB ALA A 1 9.807 1.466 -0.374 1.00 1.85 C ATOM 0 H1 ALA A 1 8.439 2.099 1.584 1.00 1.56 H new ATOM 0 H2 ALA A 1 7.031 2.743 0.888 1.00 1.56 H new ATOM 0 H3 ALA A 1 7.233 1.061 0.991 1.00 1.56 H new ATOM 0 HA ALA A 1 8.392 2.989 -0.856 1.00 1.52 H new ATOM 0 HB1 ALA A 1 10.272 1.471 -1.360 1.00 1.85 H new ATOM 0 HB2 ALA A 1 10.368 2.118 0.295 1.00 1.85 H new ATOM 0 HB3 ALA A 1 9.809 0.451 0.023 1.00 1.85 H new ATOM 13 N PHE A 2 7.578 -0.202 -1.256 1.00 1.39 N ATOM 14 CA PHE A 2 6.872 -1.122 -2.146 1.00 1.50 C ATOM 15 C PHE A 2 5.370 -0.878 -2.076 1.00 1.32 C ATOM 16 O PHE A 2 4.673 -0.887 -3.094 1.00 1.65 O ATOM 17 CB PHE A 2 7.187 -2.574 -1.781 1.00 1.72 C ATOM 18 CG PHE A 2 8.636 -2.938 -1.944 1.00 1.94 C ATOM 19 CD1 PHE A 2 9.142 -3.280 -3.186 1.00 2.24 C ATOM 20 CD2 PHE A 2 9.490 -2.935 -0.854 1.00 2.29 C ATOM 21 CE1 PHE A 2 10.474 -3.612 -3.339 1.00 2.82 C ATOM 22 CE2 PHE A 2 10.824 -3.267 -1.000 1.00 2.71 C ATOM 23 CZ PHE A 2 11.314 -3.616 -2.247 1.00 2.97 C ATOM 0 H PHE A 2 8.046 -0.652 -0.469 1.00 1.39 H new ATOM 0 HA PHE A 2 7.211 -0.940 -3.166 1.00 1.50 H new ATOM 0 HB2 PHE A 2 6.891 -2.752 -0.747 1.00 1.72 H new ATOM 0 HB3 PHE A 2 6.583 -3.235 -2.403 1.00 1.72 H new ATOM 0 HD1 PHE A 2 8.488 -3.287 -4.045 1.00 2.24 H new ATOM 0 HD2 PHE A 2 9.110 -2.670 0.121 1.00 2.29 H new ATOM 0 HE1 PHE A 2 10.857 -3.869 -4.316 1.00 2.82 H new ATOM 0 HE2 PHE A 2 11.482 -3.254 -0.144 1.00 2.71 H new ATOM 0 HZ PHE A 2 12.352 -3.891 -2.363 1.00 2.97 H new ATOM 33 N GLN A 3 4.884 -0.655 -0.869 1.00 1.01 N ATOM 34 CA GLN A 3 3.495 -0.320 -0.649 1.00 1.01 C ATOM 35 C GLN A 3 3.331 1.198 -0.664 1.00 0.79 C ATOM 36 O GLN A 3 4.019 1.909 0.070 1.00 0.69 O ATOM 37 CB GLN A 3 2.996 -0.925 0.677 1.00 1.10 C ATOM 38 CG GLN A 3 3.731 -0.458 1.933 1.00 1.04 C ATOM 39 CD GLN A 3 5.203 -0.823 1.966 1.00 1.51 C ATOM 40 OE1 GLN A 3 6.052 -0.061 1.509 1.00 2.06 O ATOM 41 NE2 GLN A 3 5.518 -1.989 2.502 1.00 2.12 N ATOM 0 H GLN A 3 5.442 -0.702 -0.017 1.00 1.01 H new ATOM 0 HA GLN A 3 2.888 -0.744 -1.449 1.00 1.01 H new ATOM 0 HB2 GLN A 3 1.938 -0.689 0.788 1.00 1.10 H new ATOM 0 HB3 GLN A 3 3.076 -2.010 0.613 1.00 1.10 H new ATOM 0 HG2 GLN A 3 3.635 0.625 2.015 1.00 1.04 H new ATOM 0 HG3 GLN A 3 3.242 -0.888 2.807 1.00 1.04 H new ATOM 0 HE21 GLN A 3 4.785 -2.595 2.871 1.00 2.12 H new ATOM 0 HE22 GLN A 3 6.494 -2.283 2.546 1.00 2.12 H new HETATM 50 N HZP A 4 2.445 1.719 -1.526 1.00 0.94 N HETATM 51 CA HZP A 4 2.225 3.157 -1.639 1.00 0.99 C HETATM 52 C HZP A 4 1.410 3.696 -0.470 1.00 1.07 C HETATM 53 O HZP A 4 0.225 4.003 -0.613 1.00 1.40 O HETATM 54 CB HZP A 4 1.471 3.306 -2.961 1.00 1.29 C HETATM 55 CG HZP A 4 0.803 1.988 -3.209 1.00 1.42 C HETATM 56 CD HZP A 4 1.599 0.945 -2.452 1.00 1.26 C HETATM 57 OD1 HZP A 4 -0.552 2.014 -2.756 1.00 1.59 O HETATM 0 HOD1 HZP A 4 -0.876 2.939 -2.746 1.00 1.59 H new HETATM 0 HG HZP A 4 0.778 1.761 -4.275 1.00 1.42 H new HETATM 0 HDA HZP A 4 2.203 0.340 -3.128 1.00 1.26 H new HETATM 0 HD HZP A 4 0.944 0.262 -1.912 1.00 1.26 H new HETATM 0 HBA HZP A 4 0.737 4.110 -2.903 1.00 1.29 H new HETATM 0 HB HZP A 4 2.154 3.556 -3.773 1.00 1.29 H new HETATM 0 HA HZP A 4 3.156 3.724 -1.618 1.00 0.99 H new ATOM 65 N THR A 5 2.074 3.782 0.686 1.00 0.94 N ATOM 66 CA THR A 5 1.494 4.255 1.947 1.00 1.16 C ATOM 67 C THR A 5 0.316 3.392 2.412 1.00 1.27 C ATOM 68 O THR A 5 -0.236 2.604 1.646 1.00 2.15 O ATOM 69 CB THR A 5 1.074 5.748 1.892 1.00 1.66 C ATOM 70 OG1 THR A 5 0.038 5.963 0.926 1.00 1.97 O ATOM 71 CG2 THR A 5 2.269 6.625 1.551 1.00 1.90 C ATOM 0 H THR A 5 3.055 3.518 0.773 1.00 0.94 H new ATOM 0 HA THR A 5 2.293 4.160 2.682 1.00 1.16 H new ATOM 0 HB THR A 5 0.694 6.017 2.877 1.00 1.66 H new ATOM 0 HG1 THR A 5 -0.276 5.099 0.585 1.00 1.97 H new ATOM 0 HG21 THR A 5 1.956 7.669 1.517 1.00 1.90 H new ATOM 0 HG22 THR A 5 3.040 6.502 2.312 1.00 1.90 H new ATOM 0 HG23 THR A 5 2.669 6.334 0.580 1.00 1.90 H new ATOM 79 N THR A 6 -0.042 3.546 3.684 1.00 1.06 N ATOM 80 CA THR A 6 -1.165 2.833 4.299 1.00 1.26 C ATOM 81 C THR A 6 -1.187 1.336 3.956 1.00 0.96 C ATOM 82 O THR A 6 -2.068 0.864 3.229 1.00 1.13 O ATOM 83 CB THR A 6 -2.513 3.487 3.923 1.00 1.84 C ATOM 84 OG1 THR A 6 -2.559 3.766 2.517 1.00 2.43 O ATOM 85 CG2 THR A 6 -2.722 4.773 4.705 1.00 2.19 C ATOM 0 H THR A 6 0.442 4.174 4.325 1.00 1.06 H new ATOM 0 HA THR A 6 -1.018 2.912 5.376 1.00 1.26 H new ATOM 0 HB THR A 6 -3.310 2.787 4.175 1.00 1.84 H new ATOM 0 HG1 THR A 6 -3.392 3.413 2.141 1.00 2.43 H new ATOM 0 HG21 THR A 6 -3.677 5.218 4.425 1.00 2.19 H new ATOM 0 HG22 THR A 6 -2.723 4.554 5.773 1.00 2.19 H new ATOM 0 HG23 THR A 6 -1.916 5.471 4.479 1.00 2.19 H new ATOM 93 N PRO A 7 -0.208 0.570 4.471 1.00 0.81 N ATOM 94 CA PRO A 7 -0.144 -0.883 4.270 1.00 0.78 C ATOM 95 C PRO A 7 -1.383 -1.586 4.807 1.00 0.74 C ATOM 96 O PRO A 7 -1.686 -1.522 5.999 1.00 1.23 O ATOM 97 CB PRO A 7 1.100 -1.299 5.057 1.00 1.12 C ATOM 98 CG PRO A 7 1.920 -0.062 5.115 1.00 1.14 C ATOM 99 CD PRO A 7 0.927 1.049 5.276 1.00 1.10 C ATOM 0 HA PRO A 7 -0.098 -1.152 3.215 1.00 0.78 H new ATOM 0 HB2 PRO A 7 0.841 -1.653 6.055 1.00 1.12 H new ATOM 0 HB3 PRO A 7 1.634 -2.109 4.560 1.00 1.12 H new ATOM 0 HG2 PRO A 7 2.620 -0.091 5.950 1.00 1.14 H new ATOM 0 HG3 PRO A 7 2.511 0.064 4.208 1.00 1.14 H new ATOM 0 HD2 PRO A 7 0.651 1.200 6.320 1.00 1.10 H new ATOM 0 HD3 PRO A 7 1.315 1.999 4.908 1.00 1.10 H new ATOM 107 N GLY A 8 -2.096 -2.244 3.912 1.00 0.74 N ATOM 108 CA GLY A 8 -3.327 -2.902 4.275 1.00 0.79 C ATOM 109 C GLY A 8 -4.450 -2.514 3.341 1.00 0.74 C ATOM 110 O GLY A 8 -5.315 -3.332 3.022 1.00 1.17 O ATOM 0 H GLY A 8 -1.840 -2.334 2.929 1.00 0.74 H new ATOM 0 HA2 GLY A 8 -3.186 -3.983 4.249 1.00 0.79 H new ATOM 0 HA3 GLY A 8 -3.595 -2.640 5.299 1.00 0.79 H new ATOM 114 N ASN A 9 -4.423 -1.262 2.898 1.00 1.05 N ATOM 115 CA ASN A 9 -5.408 -0.748 1.950 1.00 1.38 C ATOM 116 C ASN A 9 -4.993 0.635 1.468 1.00 1.13 C ATOM 117 O ASN A 9 -5.061 1.612 2.216 1.00 1.89 O ATOM 118 CB ASN A 9 -6.805 -0.686 2.581 1.00 2.39 C ATOM 119 CG ASN A 9 -7.869 -0.241 1.592 1.00 3.21 C ATOM 120 OD1 ASN A 9 -8.436 -1.060 0.866 1.00 3.66 O ATOM 121 ND2 ASN A 9 -8.160 1.051 1.565 1.00 3.96 N ATOM 0 H ASN A 9 -3.723 -0.577 3.183 1.00 1.05 H new ATOM 0 HA ASN A 9 -5.450 -1.430 1.101 1.00 1.38 H new ATOM 0 HB2 ASN A 9 -7.067 -1.668 2.974 1.00 2.39 H new ATOM 0 HB3 ASN A 9 -6.788 0.002 3.426 1.00 2.39 H new ATOM 0 HD21 ASN A 9 -8.876 1.399 0.927 1.00 3.96 H new ATOM 0 HD22 ASN A 9 -7.668 1.698 2.182 1.00 3.96 H new ATOM 128 N SER A 10 -4.551 0.710 0.224 1.00 0.88 N ATOM 129 CA SER A 10 -4.102 1.965 -0.360 1.00 1.64 C ATOM 130 C SER A 10 -4.539 2.047 -1.820 1.00 1.50 C ATOM 131 O SER A 10 -4.993 1.042 -2.372 1.00 2.03 O ATOM 132 CB SER A 10 -2.577 2.067 -0.247 1.00 2.42 C ATOM 133 OG SER A 10 -1.950 0.896 -0.737 1.00 2.86 O ATOM 0 H SER A 10 -4.493 -0.090 -0.406 1.00 0.88 H new ATOM 0 HA SER A 10 -4.551 2.798 0.181 1.00 1.64 H new ATOM 0 HB2 SER A 10 -2.225 2.933 -0.807 1.00 2.42 H new ATOM 0 HB3 SER A 10 -2.296 2.225 0.794 1.00 2.42 H new ATOM 0 HG SER A 10 -1.408 1.119 -1.522 1.00 2.86 H new HETATM 139 N HZP A 11 -4.448 3.237 -2.452 1.00 1.06 N HETATM 140 CA HZP A 11 -4.757 3.425 -3.877 1.00 1.03 C HETATM 141 C HZP A 11 -4.231 2.286 -4.748 1.00 1.12 C HETATM 142 O HZP A 11 -4.987 1.671 -5.506 1.00 1.52 O HETATM 143 CB HZP A 11 -4.050 4.746 -4.229 1.00 1.13 C HETATM 144 CG HZP A 11 -3.373 5.208 -2.969 1.00 1.27 C HETATM 145 CD HZP A 11 -4.065 4.513 -1.838 1.00 1.22 C HETATM 146 OD1 HZP A 11 -1.988 4.848 -3.007 1.00 1.41 O HETATM 0 HOD1 HZP A 11 -1.548 5.151 -2.185 1.00 1.41 H new HETATM 0 HG HZP A 11 -3.431 6.290 -2.853 1.00 1.27 H new HETATM 0 HDA HZP A 11 -4.931 5.072 -1.485 1.00 1.22 H new HETATM 0 HD HZP A 11 -3.406 4.372 -0.981 1.00 1.22 H new HETATM 0 HBA HZP A 11 -3.325 4.598 -5.029 1.00 1.13 H new HETATM 0 HB HZP A 11 -4.766 5.489 -4.581 1.00 1.13 H new HETATM 0 HA HZP A 11 -5.832 3.441 -4.057 1.00 1.03 H new ATOM 154 N GLY A 12 -2.943 1.995 -4.625 1.00 1.50 N ATOM 155 CA GLY A 12 -2.364 0.886 -5.355 1.00 1.81 C ATOM 156 C GLY A 12 -2.867 -0.442 -4.831 1.00 1.34 C ATOM 157 O GLY A 12 -3.609 -1.149 -5.512 1.00 1.56 O ATOM 0 H GLY A 12 -2.289 2.507 -4.033 1.00 1.50 H new ATOM 0 HA2 GLY A 12 -2.609 0.978 -6.413 1.00 1.81 H new ATOM 0 HA3 GLY A 12 -1.278 0.923 -5.275 1.00 1.81 H new ATOM 161 N VAL A 13 -2.470 -0.770 -3.610 1.00 1.06 N ATOM 162 CA VAL A 13 -2.940 -1.973 -2.939 1.00 0.94 C ATOM 163 C VAL A 13 -2.581 -1.919 -1.451 1.00 0.94 C ATOM 164 O VAL A 13 -3.467 -1.794 -0.608 1.00 1.85 O ATOM 165 CB VAL A 13 -2.407 -3.272 -3.613 1.00 1.42 C ATOM 166 CG1 VAL A 13 -0.902 -3.232 -3.830 1.00 2.01 C ATOM 167 CG2 VAL A 13 -2.797 -4.500 -2.803 1.00 1.99 C ATOM 0 H VAL A 13 -1.817 -0.213 -3.059 1.00 1.06 H new ATOM 0 HA VAL A 13 -4.025 -2.007 -3.033 1.00 0.94 H new ATOM 0 HB VAL A 13 -2.874 -3.336 -4.596 1.00 1.42 H new ATOM 0 HG11 VAL A 13 -0.578 -4.159 -4.302 1.00 2.01 H new ATOM 0 HG12 VAL A 13 -0.649 -2.389 -4.474 1.00 2.01 H new ATOM 0 HG13 VAL A 13 -0.399 -3.119 -2.870 1.00 2.01 H new ATOM 0 HG21 VAL A 13 -2.414 -5.395 -3.293 1.00 1.99 H new ATOM 0 HG22 VAL A 13 -2.373 -4.425 -1.801 1.00 1.99 H new ATOM 0 HG23 VAL A 13 -3.883 -4.560 -2.734 1.00 1.99 H new ATOM 177 N GLY A 14 -1.294 -1.951 -1.126 1.00 0.93 N ATOM 178 CA GLY A 14 -0.875 -1.843 0.259 1.00 1.12 C ATOM 179 C GLY A 14 -1.043 -3.138 1.022 1.00 1.65 C ATOM 180 O GLY A 14 -2.114 -3.746 1.001 1.00 2.10 O ATOM 0 H GLY A 14 -0.532 -2.050 -1.797 1.00 0.93 H new ATOM 0 HA2 GLY A 14 0.171 -1.538 0.295 1.00 1.12 H new ATOM 0 HA3 GLY A 14 -1.453 -1.060 0.749 1.00 1.12 H new ATOM 184 N HIS A 15 0.004 -3.547 1.721 1.00 1.91 N ATOM 185 CA HIS A 15 -0.018 -4.794 2.463 1.00 2.63 C ATOM 186 C HIS A 15 1.096 -4.799 3.497 1.00 2.88 C ATOM 187 O HIS A 15 0.804 -4.586 4.689 1.00 3.11 O ATOM 188 CB HIS A 15 0.138 -5.986 1.513 1.00 3.38 C ATOM 189 CG HIS A 15 -0.173 -7.306 2.148 1.00 4.23 C ATOM 190 ND1 HIS A 15 0.794 -8.197 2.554 1.00 4.85 N ATOM 191 CD2 HIS A 15 -1.360 -7.889 2.433 1.00 4.97 C ATOM 192 CE1 HIS A 15 0.215 -9.269 3.059 1.00 5.75 C ATOM 193 NE2 HIS A 15 -1.093 -9.109 2.999 1.00 5.86 N ATOM 194 OXT HIS A 15 2.265 -4.994 3.108 1.00 3.39 O ATOM 0 H HIS A 15 0.881 -3.031 1.789 1.00 1.91 H new ATOM 0 HA HIS A 15 -0.978 -4.882 2.972 1.00 2.63 H new ATOM 0 HB2 HIS A 15 -0.517 -5.843 0.654 1.00 3.38 H new ATOM 0 HB3 HIS A 15 1.160 -6.007 1.135 1.00 3.38 H new ATOM 0 HD2 HIS A 15 -2.338 -7.470 2.249 1.00 4.97 H new ATOM 0 HE1 HIS A 15 0.726 -10.134 3.456 1.00 5.75 H new ATOM 0 HE2 HIS A 15 -1.790 -9.781 3.320 1.00 5.86 H new TER 203 HIS A 15