USER MOD reduce.3.24.130724 H: found=0, std=0, add=76, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 77 hydrogens (6 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 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Single : A 1 PCA N :NH3+ 180:sc= -4.4! (180deg=-4.4!) USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 MET CE :methyl -123:sc= -0.5 (180deg=-1.36) USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 0.945 0.020 -0.315 1.00 0.00 N HETATM 2 CA PCA A 1 0.805 -1.151 -1.159 1.00 0.00 C HETATM 3 CB PCA A 1 0.626 -0.594 -2.583 1.00 0.00 C HETATM 4 CG PCA A 1 1.205 0.825 -2.495 1.00 0.00 C HETATM 5 CD PCA A 1 1.171 1.132 -1.009 1.00 0.00 C HETATM 6 OE PCA A 1 1.245 2.269 -0.549 1.00 0.00 O HETATM 7 C PCA A 1 2.029 -2.067 -1.051 1.00 0.00 C HETATM 8 O PCA A 1 1.932 -3.255 -1.358 1.00 0.00 O HETATM 0 H2 PCA A 1 0.101 0.620 -0.411 1.00 0.00 H new HETATM 0 HA PCA A 1 -0.041 -1.772 -0.863 1.00 0.00 H new HETATM 0 HB2 PCA A 1 1.157 -1.198 -3.319 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -0.423 -0.581 -2.879 1.00 0.00 H new HETATM 0 HG2 PCA A 1 2.220 0.869 -2.891 1.00 0.00 H new HETATM 0 HG3 PCA A 1 0.609 1.537 -3.065 1.00 0.00 H new ATOM 15 N PRO A 2 3.175 -1.474 -0.623 1.00 0.00 N ATOM 16 CA PRO A 2 4.407 -2.231 -0.496 1.00 0.00 C ATOM 17 C PRO A 2 4.373 -3.132 0.740 1.00 0.00 C ATOM 18 O PRO A 2 5.138 -4.091 0.837 1.00 0.00 O ATOM 19 CB PRO A 2 5.508 -1.184 -0.436 1.00 0.00 C ATOM 20 CG PRO A 2 4.822 0.121 -0.065 1.00 0.00 C ATOM 21 CD PRO A 2 3.326 -0.070 -0.251 1.00 0.00 C ATOM 0 HA PRO A 2 4.568 -2.913 -1.331 1.00 0.00 H new ATOM 0 HB2 PRO A 2 6.263 -1.453 0.303 1.00 0.00 H new ATOM 0 HB3 PRO A 2 6.018 -1.098 -1.395 1.00 0.00 H new ATOM 0 HG2 PRO A 2 5.047 0.391 0.967 1.00 0.00 H new ATOM 0 HG3 PRO A 2 5.184 0.935 -0.693 1.00 0.00 H new ATOM 0 HD2 PRO A 2 2.781 0.158 0.665 1.00 0.00 H new ATOM 0 HD3 PRO A 2 2.936 0.589 -1.026 1.00 0.00 H new ATOM 29 N ASP A 3 3.476 -2.794 1.655 1.00 0.00 N ATOM 30 CA ASP A 3 3.331 -3.560 2.880 1.00 0.00 C ATOM 31 C ASP A 3 2.466 -4.793 2.607 1.00 0.00 C ATOM 32 O ASP A 3 1.406 -4.688 1.991 1.00 0.00 O ATOM 33 CB ASP A 3 2.644 -2.733 3.969 1.00 0.00 C ATOM 34 CG ASP A 3 3.525 -1.668 4.626 1.00 0.00 C ATOM 35 OD1 ASP A 3 4.412 -1.087 3.982 1.00 0.00 O ATOM 36 OD2 ASP A 3 3.269 -1.439 5.869 1.00 0.00 O ATOM 0 H ASP A 3 2.842 -1.999 1.572 1.00 0.00 H new ATOM 0 HA ASP A 3 4.327 -3.846 3.218 1.00 0.00 H new ATOM 0 HB2 ASP A 3 1.771 -2.244 3.536 1.00 0.00 H new ATOM 0 HB3 ASP A 3 2.280 -3.409 4.742 1.00 0.00 H new ATOM 42 N PRO A 4 2.964 -5.962 3.090 1.00 0.00 N ATOM 43 CA PRO A 4 2.248 -7.213 2.904 1.00 0.00 C ATOM 44 C PRO A 4 1.042 -7.299 3.841 1.00 0.00 C ATOM 45 O PRO A 4 0.042 -7.939 3.514 1.00 0.00 O ATOM 46 CB PRO A 4 3.280 -8.299 3.164 1.00 0.00 C ATOM 47 CG PRO A 4 4.405 -7.627 3.936 1.00 0.00 C ATOM 48 CD PRO A 4 4.215 -6.124 3.825 1.00 0.00 C ATOM 0 HA PRO A 4 1.828 -7.312 1.903 1.00 0.00 H new ATOM 0 HB2 PRO A 4 2.848 -9.119 3.737 1.00 0.00 H new ATOM 0 HB3 PRO A 4 3.646 -8.722 2.229 1.00 0.00 H new ATOM 0 HG2 PRO A 4 4.389 -7.937 4.981 1.00 0.00 H new ATOM 0 HG3 PRO A 4 5.374 -7.920 3.531 1.00 0.00 H new ATOM 0 HD2 PRO A 4 4.159 -5.658 4.809 1.00 0.00 H new ATOM 0 HD3 PRO A 4 5.047 -5.657 3.298 1.00 0.00 H new ATOM 56 N ASN A 5 1.174 -6.647 4.986 1.00 0.00 N ATOM 57 CA ASN A 5 0.106 -6.641 5.972 1.00 0.00 C ATOM 58 C ASN A 5 -1.066 -5.811 5.443 1.00 0.00 C ATOM 59 O ASN A 5 -2.218 -6.238 5.520 1.00 0.00 O ATOM 60 CB ASN A 5 0.574 -6.014 7.286 1.00 0.00 C ATOM 61 CG ASN A 5 -0.447 -6.252 8.401 1.00 0.00 C ATOM 62 OD1 ASN A 5 -0.516 -7.312 9.001 1.00 0.00 O ATOM 63 ND2 ASN A 5 -1.235 -5.209 8.643 1.00 0.00 N ATOM 0 H ASN A 5 2.004 -6.119 5.254 1.00 0.00 H new ATOM 0 HA ASN A 5 -0.193 -7.674 6.151 1.00 0.00 H new ATOM 0 HB2 ASN A 5 1.537 -6.438 7.573 1.00 0.00 H new ATOM 0 HB3 ASN A 5 0.725 -4.943 7.149 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -1.950 -5.267 9.368 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -1.124 -4.350 8.104 1.00 0.00 H new ATOM 70 N ALA A 6 -0.733 -4.641 4.919 1.00 0.00 N ATOM 71 CA ALA A 6 -1.743 -3.747 4.380 1.00 0.00 C ATOM 72 C ALA A 6 -2.216 -4.280 3.025 1.00 0.00 C ATOM 73 O ALA A 6 -3.316 -3.958 2.577 1.00 0.00 O ATOM 74 CB ALA A 6 -1.174 -2.330 4.283 1.00 0.00 C ATOM 0 H ALA A 6 0.223 -4.291 4.856 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.610 -3.704 5.040 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -1.933 -1.660 3.878 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -0.879 -1.988 5.275 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.304 -2.331 3.626 1.00 0.00 H new ATOM 80 N PHE A 7 -1.361 -5.083 2.410 1.00 0.00 N ATOM 81 CA PHE A 7 -1.678 -5.663 1.115 1.00 0.00 C ATOM 82 C PHE A 7 -2.873 -6.612 1.217 1.00 0.00 C ATOM 83 O PHE A 7 -3.601 -6.805 0.245 1.00 0.00 O ATOM 84 CB PHE A 7 -0.448 -6.456 0.668 1.00 0.00 C ATOM 85 CG PHE A 7 -0.708 -7.393 -0.513 1.00 0.00 C ATOM 86 CD1 PHE A 7 -0.695 -6.907 -1.783 1.00 0.00 C ATOM 87 CD2 PHE A 7 -0.953 -8.713 -0.292 1.00 0.00 C ATOM 88 CE1 PHE A 7 -0.936 -7.778 -2.878 1.00 0.00 C ATOM 89 CE2 PHE A 7 -1.195 -9.583 -1.388 1.00 0.00 C ATOM 90 CZ PHE A 7 -1.181 -9.097 -2.658 1.00 0.00 C ATOM 0 H PHE A 7 -0.449 -5.346 2.784 1.00 0.00 H new ATOM 0 HA PHE A 7 -1.934 -4.875 0.407 1.00 0.00 H new ATOM 0 HB2 PHE A 7 0.343 -5.757 0.397 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -0.081 -7.043 1.510 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -0.501 -5.859 -1.959 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -0.963 -9.099 0.717 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -0.925 -7.392 -3.887 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -1.390 -10.631 -1.213 1.00 0.00 H new ATOM 0 HZ PHE A 7 -1.364 -9.759 -3.492 1.00 0.00 H new ATOM 100 N TYR A 8 -3.038 -7.179 2.403 1.00 0.00 N ATOM 101 CA TYR A 8 -4.134 -8.103 2.643 1.00 0.00 C ATOM 102 C TYR A 8 -5.461 -7.356 2.781 1.00 0.00 C ATOM 103 O TYR A 8 -6.524 -7.917 2.517 1.00 0.00 O ATOM 104 CB TYR A 8 -3.814 -8.799 3.969 1.00 0.00 C ATOM 105 CG TYR A 8 -4.610 -10.084 4.205 1.00 0.00 C ATOM 106 CD1 TYR A 8 -4.584 -11.095 3.266 1.00 0.00 C ATOM 107 CD2 TYR A 8 -5.356 -10.231 5.356 1.00 0.00 C ATOM 108 CE1 TYR A 8 -5.333 -12.304 3.488 1.00 0.00 C ATOM 109 CE2 TYR A 8 -6.107 -11.440 5.579 1.00 0.00 C ATOM 110 CZ TYR A 8 -6.057 -12.417 4.634 1.00 0.00 C ATOM 111 OH TYR A 8 -6.765 -13.559 4.843 1.00 0.00 O ATOM 0 H TYR A 8 -2.432 -7.017 3.207 1.00 0.00 H new ATOM 0 HA TYR A 8 -4.234 -8.804 1.815 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -2.750 -9.033 3.997 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.010 -8.107 4.788 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -4.001 -10.979 2.364 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -5.377 -9.439 6.090 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -5.320 -13.103 2.761 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -6.696 -11.568 6.475 1.00 0.00 H new ATOM 0 HH TYR A 8 -7.233 -13.501 5.702 1.00 0.00 H new ATOM 121 N GLY A 9 -5.358 -6.101 3.195 1.00 0.00 N ATOM 122 CA GLY A 9 -6.538 -5.271 3.370 1.00 0.00 C ATOM 123 C GLY A 9 -7.093 -4.814 2.019 1.00 0.00 C ATOM 124 O GLY A 9 -8.259 -4.437 1.919 1.00 0.00 O ATOM 0 H GLY A 9 -4.475 -5.639 3.414 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.302 -5.829 3.911 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.288 -4.401 3.978 1.00 0.00 H new ATOM 128 N LEU A 10 -6.230 -4.864 1.015 1.00 0.00 N ATOM 129 CA LEU A 10 -6.620 -4.458 -0.325 1.00 0.00 C ATOM 130 C LEU A 10 -7.839 -5.271 -0.765 1.00 0.00 C ATOM 131 O LEU A 10 -8.585 -4.850 -1.649 1.00 0.00 O ATOM 132 CB LEU A 10 -5.431 -4.566 -1.284 1.00 0.00 C ATOM 133 CG LEU A 10 -5.590 -3.859 -2.631 1.00 0.00 C ATOM 134 CD1 LEU A 10 -4.273 -3.219 -3.074 1.00 0.00 C ATOM 135 CD2 LEU A 10 -6.147 -4.813 -3.689 1.00 0.00 C ATOM 0 H LEU A 10 -5.264 -5.179 1.102 1.00 0.00 H new ATOM 0 HA LEU A 10 -6.915 -3.409 -0.335 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.550 -4.162 -0.786 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -5.235 -5.622 -1.471 1.00 0.00 H new ATOM 0 HG LEU A 10 -6.315 -3.054 -2.510 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -4.414 -2.723 -4.034 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -3.956 -2.487 -2.331 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.509 -3.990 -3.173 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -6.250 -4.285 -4.637 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -5.466 -5.655 -3.815 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -7.123 -5.180 -3.370 1.00 0.00 H new ATOM 147 N MET A 11 -8.006 -6.420 -0.127 1.00 0.00 N ATOM 148 CA MET A 11 -9.123 -7.295 -0.441 1.00 0.00 C ATOM 149 C MET A 11 -10.382 -6.871 0.318 1.00 0.00 C ATOM 150 O MET A 11 -11.002 -5.862 -0.017 1.00 0.00 O ATOM 151 CB MET A 11 -8.763 -8.735 -0.070 1.00 0.00 C ATOM 152 CG MET A 11 -9.504 -9.733 -0.963 1.00 0.00 C ATOM 153 SD MET A 11 -11.233 -9.781 -0.521 1.00 0.00 S ATOM 154 CE MET A 11 -11.913 -8.767 -1.822 1.00 0.00 C ATOM 0 H MET A 11 -7.387 -6.765 0.606 1.00 0.00 H new ATOM 0 HA MET A 11 -9.326 -7.226 -1.510 1.00 0.00 H new ATOM 0 HB2 MET A 11 -7.687 -8.882 -0.169 1.00 0.00 H new ATOM 0 HB3 MET A 11 -9.015 -8.919 0.974 1.00 0.00 H new ATOM 0 HG2 MET A 11 -9.395 -9.448 -2.009 1.00 0.00 H new ATOM 0 HG3 MET A 11 -9.065 -10.725 -0.856 1.00 0.00 H new ATOM 0 HE1 MET A 11 -12.458 -7.931 -1.384 1.00 0.00 H new ATOM 0 HE2 MET A 11 -11.105 -8.386 -2.446 1.00 0.00 H new ATOM 0 HE3 MET A 11 -12.592 -9.364 -2.431 1.00 0.00 H new TER 164 MET A 11