USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 96 hydrogens (0 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 1 GLY H2 : A 1 GLY N : A 17 ASP C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 17 ASP C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc=-0.00881 (180deg=-0.00881) USER MOD Single : A 2 HIS : no HE2:sc= -2.14 K(o=-2.1,f=-6.2!) USER MOD Single : A 5 GLN : amide:sc= -0.0832 K(o=-0.083,f=-2) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 90:sc= -0.781 USER MOD Single : A 16 SER OG : rot 180:sc= 0.0638 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.130 -0.540 -4.041 1.00 21.54 N ATOM 2 CA GLY A 1 -10.463 -1.612 -4.756 1.00 10.02 C ATOM 3 C GLY A 1 -9.096 -1.204 -5.268 1.00 32.25 C ATOM 4 O GLY A 1 -8.667 -1.645 -6.335 1.00 22.24 O ATOM 0 H1 GLY A 1 -12.060 -0.869 -3.711 1.00 21.54 H new ATOM 0 HA2 GLY A 1 -10.358 -2.474 -4.097 1.00 10.02 H new ATOM 0 HA3 GLY A 1 -11.083 -1.926 -5.596 1.00 10.02 H new ATOM 8 N HIS A 2 -8.410 -0.358 -4.507 1.00 54.41 N ATOM 9 CA HIS A 2 -7.083 0.111 -4.890 1.00 0.14 C ATOM 10 C HIS A 2 -6.025 -0.391 -3.911 1.00 60.24 C ATOM 11 O HIS A 2 -6.252 -0.430 -2.702 1.00 64.24 O ATOM 12 CB HIS A 2 -7.055 1.638 -4.949 1.00 54.41 C ATOM 13 CG HIS A 2 -5.696 2.222 -4.718 1.00 51.54 C ATOM 14 ND1 HIS A 2 -5.402 3.053 -3.657 1.00 23.14 N ATOM 15 CD2 HIS A 2 -4.545 2.091 -5.420 1.00 53.51 C ATOM 16 CE1 HIS A 2 -4.132 3.408 -3.716 1.00 44.52 C ATOM 17 NE2 HIS A 2 -3.589 2.837 -4.777 1.00 50.03 N ATOM 0 H HIS A 2 -8.751 0.017 -3.622 1.00 54.41 H new ATOM 0 HA HIS A 2 -6.856 -0.287 -5.879 1.00 0.14 H new ATOM 0 HB2 HIS A 2 -7.420 1.962 -5.924 1.00 54.41 H new ATOM 0 HB3 HIS A 2 -7.743 2.035 -4.203 1.00 54.41 H new ATOM 0 HD1 HIS A 2 -6.063 3.347 -2.938 1.00 23.14 H new ATOM 0 HD2 HIS A 2 -4.405 1.508 -6.318 1.00 53.51 H new ATOM 0 HE1 HIS A 2 -3.623 4.055 -3.016 1.00 44.52 H new ATOM 24 N CYS A 3 -4.869 -0.776 -4.442 1.00 72.13 N ATOM 25 CA CYS A 3 -3.776 -1.276 -3.619 1.00 25.33 C ATOM 26 C CYS A 3 -2.425 -0.893 -4.214 1.00 22.31 C ATOM 27 O CYS A 3 -2.235 -0.946 -5.428 1.00 54.44 O ATOM 28 CB CYS A 3 -3.871 -2.797 -3.477 1.00 21.43 C ATOM 29 SG CYS A 3 -5.333 -3.368 -2.552 1.00 73.40 S ATOM 0 H CYS A 3 -4.666 -0.751 -5.441 1.00 72.13 H new ATOM 0 HA CYS A 3 -3.860 -0.819 -2.633 1.00 25.33 H new ATOM 0 HB2 CYS A 3 -3.886 -3.244 -4.471 1.00 21.43 H new ATOM 0 HB3 CYS A 3 -2.973 -3.161 -2.978 1.00 21.43 H new ATOM 33 N ILE A 4 -1.492 -0.509 -3.350 1.00 1.41 N ATOM 34 CA ILE A 4 -0.158 -0.119 -3.789 1.00 21.40 C ATOM 35 C ILE A 4 0.897 -0.506 -2.758 1.00 71.30 C ATOM 36 O ILE A 4 0.577 -0.769 -1.600 1.00 3.54 O ATOM 37 CB ILE A 4 -0.073 1.397 -4.051 1.00 3.51 C ATOM 38 CG1 ILE A 4 -0.708 2.172 -2.894 1.00 32.42 C ATOM 39 CG2 ILE A 4 -0.751 1.747 -5.367 1.00 2.13 C ATOM 40 CD1 ILE A 4 -0.549 3.671 -3.013 1.00 54.13 C ATOM 0 H ILE A 4 -1.635 -0.460 -2.341 1.00 1.41 H new ATOM 0 HA ILE A 4 0.036 -0.652 -4.720 1.00 21.40 H new ATOM 0 HB ILE A 4 0.977 1.681 -4.121 1.00 3.51 H new ATOM 0 HG12 ILE A 4 -1.770 1.930 -2.844 1.00 32.42 H new ATOM 0 HG13 ILE A 4 -0.261 1.840 -1.957 1.00 32.42 H new ATOM 0 HG21 ILE A 4 -0.682 2.821 -5.537 1.00 2.13 H new ATOM 0 HG22 ILE A 4 -0.258 1.218 -6.182 1.00 2.13 H new ATOM 0 HG23 ILE A 4 -1.800 1.453 -5.326 1.00 2.13 H new ATOM 0 HD11 ILE A 4 -1.023 4.156 -2.159 1.00 54.13 H new ATOM 0 HD12 ILE A 4 0.511 3.924 -3.032 1.00 54.13 H new ATOM 0 HD13 ILE A 4 -1.021 4.015 -3.933 1.00 54.13 H new ATOM 51 N GLN A 5 2.154 -0.536 -3.189 1.00 20.23 N ATOM 52 CA GLN A 5 3.256 -0.890 -2.301 1.00 70.51 C ATOM 53 C GLN A 5 3.942 0.360 -1.761 1.00 63.43 C ATOM 54 O GLN A 5 4.107 1.348 -2.476 1.00 43.32 O ATOM 55 CB GLN A 5 4.271 -1.765 -3.039 1.00 20.35 C ATOM 56 CG GLN A 5 4.909 -1.079 -4.237 1.00 1.50 C ATOM 57 CD GLN A 5 6.336 -0.645 -3.969 1.00 3.23 C ATOM 58 OE1 GLN A 5 6.730 -0.442 -2.821 1.00 31.03 O ATOM 59 NE2 GLN A 5 7.121 -0.503 -5.030 1.00 34.20 N ATOM 0 H GLN A 5 2.435 -0.320 -4.146 1.00 20.23 H new ATOM 0 HA GLN A 5 2.847 -1.450 -1.460 1.00 70.51 H new ATOM 0 HB2 GLN A 5 5.054 -2.064 -2.343 1.00 20.35 H new ATOM 0 HB3 GLN A 5 3.777 -2.677 -3.374 1.00 20.35 H new ATOM 0 HG2 GLN A 5 4.894 -1.757 -5.090 1.00 1.50 H new ATOM 0 HG3 GLN A 5 4.314 -0.208 -4.512 1.00 1.50 H new ATOM 0 HE21 GLN A 5 6.753 -0.682 -5.964 1.00 34.20 H new ATOM 0 HE22 GLN A 5 8.092 -0.215 -4.911 1.00 34.20 H new ATOM 66 N VAL A 6 4.340 0.310 -0.493 1.00 61.53 N ATOM 67 CA VAL A 6 5.010 1.437 0.144 1.00 74.54 C ATOM 68 C VAL A 6 6.063 0.961 1.138 1.00 71.04 C ATOM 69 O VAL A 6 6.022 -0.166 1.630 1.00 12.22 O ATOM 70 CB VAL A 6 4.004 2.347 0.874 1.00 4.23 C ATOM 71 CG1 VAL A 6 3.344 3.307 -0.103 1.00 13.30 C ATOM 72 CG2 VAL A 6 2.960 1.511 1.599 1.00 21.24 C ATOM 0 H VAL A 6 4.210 -0.500 0.113 1.00 61.53 H new ATOM 0 HA VAL A 6 5.495 2.006 -0.649 1.00 74.54 H new ATOM 0 HB VAL A 6 4.545 2.936 1.615 1.00 4.23 H new ATOM 0 HG11 VAL A 6 2.637 3.941 0.432 1.00 13.30 H new ATOM 0 HG12 VAL A 6 4.106 3.929 -0.573 1.00 13.30 H new ATOM 0 HG13 VAL A 6 2.815 2.740 -0.869 1.00 13.30 H new ATOM 0 HG21 VAL A 6 2.257 2.169 2.109 1.00 21.24 H new ATOM 0 HG22 VAL A 6 2.422 0.895 0.878 1.00 21.24 H new ATOM 0 HG23 VAL A 6 3.452 0.869 2.330 1.00 21.24 H new ATOM 82 N PRO A 7 7.030 1.839 1.440 1.00 75.35 N ATOM 83 CA PRO A 7 8.113 1.531 2.378 1.00 53.11 C ATOM 84 C PRO A 7 7.622 1.429 3.818 1.00 35.31 C ATOM 85 O PRO A 7 6.734 2.165 4.249 1.00 13.54 O ATOM 86 CB PRO A 7 9.067 2.720 2.221 1.00 2.25 C ATOM 87 CG PRO A 7 8.205 3.837 1.741 1.00 62.42 C ATOM 88 CD PRO A 7 7.141 3.201 0.889 1.00 43.21 C ATOM 0 HA PRO A 7 8.573 0.566 2.166 1.00 53.11 H new ATOM 0 HB2 PRO A 7 9.548 2.969 3.167 1.00 2.25 H new ATOM 0 HB3 PRO A 7 9.861 2.499 1.508 1.00 2.25 H new ATOM 0 HG2 PRO A 7 7.763 4.377 2.579 1.00 62.42 H new ATOM 0 HG3 PRO A 7 8.785 4.559 1.167 1.00 62.42 H new ATOM 0 HD2 PRO A 7 6.196 3.740 0.957 1.00 43.21 H new ATOM 0 HD3 PRO A 7 7.424 3.187 -0.163 1.00 43.21 H new ATOM 93 N PRO A 8 8.210 0.496 4.579 1.00 65.31 N ATOM 94 CA PRO A 8 9.268 -0.386 4.076 1.00 74.32 C ATOM 95 C PRO A 8 8.743 -1.402 3.066 1.00 0.20 C ATOM 96 O PRO A 8 7.533 -1.576 2.920 1.00 64.14 O ATOM 97 CB PRO A 8 9.767 -1.096 5.337 1.00 52.13 C ATOM 98 CG PRO A 8 8.612 -1.058 6.277 1.00 51.21 C ATOM 99 CD PRO A 8 7.889 0.229 5.992 1.00 50.31 C ATOM 0 HA PRO A 8 10.043 0.168 3.547 1.00 74.32 H new ATOM 0 HB2 PRO A 8 10.068 -2.121 5.121 1.00 52.13 H new ATOM 0 HB3 PRO A 8 10.636 -0.591 5.758 1.00 52.13 H new ATOM 0 HG2 PRO A 8 7.957 -1.916 6.125 1.00 51.21 H new ATOM 0 HG3 PRO A 8 8.950 -1.095 7.313 1.00 51.21 H new ATOM 0 HD2 PRO A 8 6.815 0.129 6.148 1.00 50.31 H new ATOM 0 HD3 PRO A 8 8.232 1.035 6.641 1.00 50.31 H new ATOM 104 N MET A 9 9.660 -2.068 2.374 1.00 61.03 N ATOM 105 CA MET A 9 9.288 -3.067 1.379 1.00 64.54 C ATOM 106 C MET A 9 8.123 -3.919 1.871 1.00 2.44 C ATOM 107 O MET A 9 7.238 -4.282 1.099 1.00 32.23 O ATOM 108 CB MET A 9 10.486 -3.962 1.052 1.00 43.12 C ATOM 109 CG MET A 9 10.416 -4.591 -0.331 1.00 35.22 C ATOM 110 SD MET A 9 11.308 -6.154 -0.430 1.00 4.21 S ATOM 111 CE MET A 9 10.481 -6.929 -1.816 1.00 41.53 C ATOM 0 H MET A 9 10.665 -1.935 2.483 1.00 61.03 H new ATOM 0 HA MET A 9 8.975 -2.544 0.475 1.00 64.54 H new ATOM 0 HB2 MET A 9 11.400 -3.373 1.129 1.00 43.12 H new ATOM 0 HB3 MET A 9 10.553 -4.753 1.799 1.00 43.12 H new ATOM 0 HG2 MET A 9 9.372 -4.755 -0.598 1.00 35.22 H new ATOM 0 HG3 MET A 9 10.827 -3.896 -1.063 1.00 35.22 H new ATOM 0 HE1 MET A 9 10.922 -7.908 -2.002 1.00 41.53 H new ATOM 0 HE2 MET A 9 9.421 -7.046 -1.588 1.00 41.53 H new ATOM 0 HE3 MET A 9 10.595 -6.305 -2.703 1.00 41.53 H new ATOM 119 N ALA A 10 8.132 -4.235 3.162 1.00 31.32 N ATOM 120 CA ALA A 10 7.074 -5.042 3.758 1.00 4.34 C ATOM 121 C ALA A 10 5.934 -4.167 4.265 1.00 55.42 C ATOM 122 O ALA A 10 5.726 -4.034 5.472 1.00 22.10 O ATOM 123 CB ALA A 10 7.633 -5.892 4.890 1.00 13.43 C ATOM 0 H ALA A 10 8.860 -3.945 3.815 1.00 31.32 H new ATOM 0 HA ALA A 10 6.675 -5.700 2.986 1.00 4.34 H new ATOM 0 HB1 ALA A 10 6.832 -6.489 5.326 1.00 13.43 H new ATOM 0 HB2 ALA A 10 8.408 -6.552 4.501 1.00 13.43 H new ATOM 0 HB3 ALA A 10 8.060 -5.244 5.655 1.00 13.43 H new ATOM 129 N THR A 11 5.196 -3.567 3.335 1.00 53.35 N ATOM 130 CA THR A 11 4.078 -2.702 3.687 1.00 15.34 C ATOM 131 C THR A 11 3.165 -2.468 2.490 1.00 22.22 C ATOM 132 O THR A 11 3.473 -1.665 1.610 1.00 72.30 O ATOM 133 CB THR A 11 4.567 -1.340 4.218 1.00 64.50 C ATOM 134 OG1 THR A 11 5.831 -1.495 4.870 1.00 52.43 O ATOM 135 CG2 THR A 11 3.559 -0.745 5.191 1.00 24.32 C ATOM 0 H THR A 11 5.354 -3.665 2.332 1.00 53.35 H new ATOM 0 HA THR A 11 3.520 -3.212 4.472 1.00 15.34 H new ATOM 0 HB THR A 11 4.675 -0.662 3.371 1.00 64.50 H new ATOM 0 HG1 THR A 11 6.552 -1.377 4.217 1.00 52.43 H new ATOM 0 HG21 THR A 11 3.926 0.216 5.552 1.00 24.32 H new ATOM 0 HG22 THR A 11 2.605 -0.602 4.684 1.00 24.32 H new ATOM 0 HG23 THR A 11 3.424 -1.422 6.034 1.00 24.32 H new ATOM 143 N GLU A 12 2.039 -3.175 2.462 1.00 1.14 N ATOM 144 CA GLU A 12 1.080 -3.043 1.371 1.00 42.22 C ATOM 145 C GLU A 12 -0.214 -2.399 1.858 1.00 41.45 C ATOM 146 O GLU A 12 -0.922 -2.959 2.695 1.00 64.24 O ATOM 147 CB GLU A 12 0.782 -4.413 0.758 1.00 22.15 C ATOM 148 CG GLU A 12 1.881 -4.923 -0.160 1.00 1.23 C ATOM 149 CD GLU A 12 1.432 -6.088 -1.018 1.00 71.14 C ATOM 150 OE1 GLU A 12 1.248 -7.194 -0.469 1.00 34.14 O ATOM 151 OE2 GLU A 12 1.263 -5.895 -2.241 1.00 14.03 O ATOM 0 H GLU A 12 1.769 -3.845 3.182 1.00 1.14 H new ATOM 0 HA GLU A 12 1.520 -2.399 0.610 1.00 42.22 H new ATOM 0 HB2 GLU A 12 0.627 -5.134 1.560 1.00 22.15 H new ATOM 0 HB3 GLU A 12 -0.151 -4.355 0.197 1.00 22.15 H new ATOM 0 HG2 GLU A 12 2.217 -4.111 -0.804 1.00 1.23 H new ATOM 0 HG3 GLU A 12 2.738 -5.228 0.441 1.00 1.23 H new ATOM 156 N ILE A 13 -0.515 -1.218 1.328 1.00 41.14 N ATOM 157 CA ILE A 13 -1.724 -0.498 1.708 1.00 50.43 C ATOM 158 C ILE A 13 -2.844 -0.732 0.699 1.00 62.12 C ATOM 159 O ILE A 13 -2.625 -0.669 -0.512 1.00 61.23 O ATOM 160 CB ILE A 13 -1.463 1.015 1.828 1.00 41.01 C ATOM 161 CG1 ILE A 13 -2.685 1.721 2.420 1.00 64.30 C ATOM 162 CG2 ILE A 13 -1.115 1.601 0.467 1.00 2.21 C ATOM 163 CD1 ILE A 13 -2.980 1.321 3.848 1.00 64.32 C ATOM 0 H ILE A 13 0.061 -0.740 0.635 1.00 41.14 H new ATOM 0 HA ILE A 13 -2.029 -0.884 2.681 1.00 50.43 H new ATOM 0 HB ILE A 13 -0.617 1.171 2.498 1.00 41.01 H new ATOM 0 HG12 ILE A 13 -2.528 2.799 2.378 1.00 64.30 H new ATOM 0 HG13 ILE A 13 -3.556 1.502 1.802 1.00 64.30 H new ATOM 0 HG21 ILE A 13 -0.933 2.671 0.567 1.00 2.21 H new ATOM 0 HG22 ILE A 13 -0.219 1.115 0.080 1.00 2.21 H new ATOM 0 HG23 ILE A 13 -1.943 1.437 -0.222 1.00 2.21 H new ATOM 0 HD11 ILE A 13 -3.858 1.860 4.203 1.00 64.32 H new ATOM 0 HD12 ILE A 13 -3.169 0.249 3.894 1.00 64.32 H new ATOM 0 HD13 ILE A 13 -2.125 1.566 4.478 1.00 64.32 H new ATOM 174 N CYS A 14 -4.043 -0.999 1.205 1.00 13.01 N ATOM 175 CA CYS A 14 -5.198 -1.240 0.349 1.00 20.52 C ATOM 176 C CYS A 14 -6.353 -0.316 0.722 1.00 70.32 C ATOM 177 O CYS A 14 -6.898 -0.396 1.822 1.00 51.34 O ATOM 178 CB CYS A 14 -5.643 -2.700 0.459 1.00 33.31 C ATOM 179 SG CYS A 14 -4.787 -3.826 -0.689 1.00 61.41 S ATOM 0 H CYS A 14 -4.240 -1.054 2.204 1.00 13.01 H new ATOM 0 HA CYS A 14 -4.907 -1.031 -0.680 1.00 20.52 H new ATOM 0 HB2 CYS A 14 -5.477 -3.044 1.480 1.00 33.31 H new ATOM 0 HB3 CYS A 14 -6.716 -2.757 0.275 1.00 33.31 H new ATOM 183 N PHE A 15 -6.722 0.563 -0.205 1.00 73.53 N ATOM 184 CA PHE A 15 -7.812 1.505 0.024 1.00 31.42 C ATOM 185 C PHE A 15 -9.164 0.802 -0.060 1.00 53.02 C ATOM 186 O PHE A 15 -9.244 -0.372 -0.423 1.00 2.02 O ATOM 187 CB PHE A 15 -7.753 2.644 -0.994 1.00 52.22 C ATOM 188 CG PHE A 15 -6.990 3.844 -0.507 1.00 2.23 C ATOM 189 CD1 PHE A 15 -5.605 3.846 -0.504 1.00 10.12 C ATOM 190 CD2 PHE A 15 -7.659 4.969 -0.054 1.00 32.34 C ATOM 191 CE1 PHE A 15 -4.901 4.948 -0.055 1.00 32.54 C ATOM 192 CE2 PHE A 15 -6.960 6.075 0.396 1.00 23.52 C ATOM 193 CZ PHE A 15 -5.580 6.064 0.393 1.00 11.25 C ATOM 0 H PHE A 15 -6.282 0.642 -1.122 1.00 73.53 H new ATOM 0 HA PHE A 15 -7.698 1.918 1.026 1.00 31.42 H new ATOM 0 HB2 PHE A 15 -7.292 2.278 -1.911 1.00 52.22 H new ATOM 0 HB3 PHE A 15 -8.769 2.947 -1.247 1.00 52.22 H new ATOM 0 HD1 PHE A 15 -5.069 2.977 -0.856 1.00 10.12 H new ATOM 0 HD2 PHE A 15 -8.739 4.983 -0.052 1.00 32.34 H new ATOM 0 HE1 PHE A 15 -3.821 4.936 -0.055 1.00 32.54 H new ATOM 0 HE2 PHE A 15 -7.493 6.945 0.749 1.00 23.52 H new ATOM 0 HZ PHE A 15 -5.032 6.927 0.741 1.00 11.25 H new ATOM 202 N SER A 16 -10.224 1.529 0.277 1.00 74.32 N ATOM 203 CA SER A 16 -11.572 0.976 0.244 1.00 31.14 C ATOM 204 C SER A 16 -12.170 1.082 -1.156 1.00 0.20 C ATOM 205 O SER A 16 -13.313 0.690 -1.386 1.00 71.11 O ATOM 206 CB SER A 16 -12.469 1.701 1.249 1.00 35.14 C ATOM 207 OG SER A 16 -12.170 3.085 1.294 1.00 51.30 O ATOM 0 H SER A 16 -10.175 2.503 0.576 1.00 74.32 H new ATOM 0 HA SER A 16 -11.511 -0.078 0.516 1.00 31.14 H new ATOM 0 HB2 SER A 16 -13.515 1.560 0.975 1.00 35.14 H new ATOM 0 HB3 SER A 16 -12.337 1.265 2.239 1.00 35.14 H new ATOM 0 HG SER A 16 -12.758 3.526 1.942 1.00 51.30 H new ATOM 212 N ASP A 17 -11.385 1.615 -2.087 1.00 34.42 N ATOM 213 CA ASP A 17 -11.835 1.773 -3.466 1.00 4.42 C ATOM 214 C ASP A 17 -11.117 0.790 -4.385 1.00 75.31 C ATOM 215 O ASP A 17 -10.859 1.093 -5.551 1.00 60.55 O ATOM 216 CB ASP A 17 -11.595 3.205 -3.942 1.00 62.12 C ATOM 217 CG ASP A 17 -10.138 3.471 -4.269 1.00 31.30 C ATOM 218 OD1 ASP A 17 -9.348 3.688 -3.326 1.00 12.32 O ATOM 219 OD2 ASP A 17 -9.787 3.458 -5.467 1.00 72.21 O ATOM 0 H ASP A 17 -10.436 1.944 -1.912 1.00 34.42 H new ATOM 0 HA ASP A 17 -12.904 1.562 -3.501 1.00 4.42 H new ATOM 0 HB2 ASP A 17 -12.204 3.398 -4.826 1.00 62.12 H new ATOM 0 HB3 ASP A 17 -11.924 3.901 -3.170 1.00 62.12 H new TER 223 ASP A 17