USER MOD reduce.3.24.130724 H: found=0, std=0, add=92, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 93 hydrogens (2 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 Set 1.1: A 1 GLY N :NH3+ -175:sc= 1.22 (180deg=-0.0084) USER MOD Set 1.2: A 4 SER OG : rot -147:sc= 0.954 USER MOD Single : A 5 HIS :FLIP no HD1:sc= -0.0827 F(o=-1.2,f=-0.083) USER MOD Single : A 9 SER OG : rot -69:sc= 1.29 USER MOD Single : A 11 MET CE :methyl -166:sc= -0.0348 (180deg=-0.311) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -5.383 7.021 -1.815 1.00 0.00 N ATOM 2 CA GLY A 1 -4.609 6.578 -2.973 1.00 0.00 C ATOM 3 C GLY A 1 -4.446 5.082 -2.963 1.00 0.00 C ATOM 4 O GLY A 1 -5.238 4.383 -2.328 1.00 0.00 O ATOM 0 H1 GLY A 1 -5.557 8.044 -1.884 1.00 0.00 H new ATOM 0 H2 GLY A 1 -6.292 6.516 -1.791 1.00 0.00 H new ATOM 0 H3 GLY A 1 -4.852 6.818 -0.944 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.108 6.888 -3.891 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -3.629 7.056 -2.966 1.00 0.00 H new ATOM 10 N CYS A 2 -3.414 4.586 -3.618 1.00 0.00 N ATOM 11 CA CYS A 2 -3.174 3.149 -3.714 1.00 0.00 C ATOM 12 C CYS A 2 -2.804 2.632 -2.324 1.00 0.00 C ATOM 13 O CYS A 2 -3.396 1.687 -1.817 1.00 0.00 O ATOM 14 CB CYS A 2 -2.005 2.890 -4.687 1.00 0.00 C ATOM 15 SG CYS A 2 -1.968 1.259 -5.569 1.00 0.00 S ATOM 0 H CYS A 2 -2.719 5.159 -4.097 1.00 0.00 H new ATOM 0 HA CYS A 2 -4.065 2.639 -4.081 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -2.013 3.679 -5.439 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.074 2.991 -4.129 1.00 0.00 H new ATOM 20 N CYS A 3 -1.865 3.315 -1.682 1.00 0.00 N ATOM 21 CA CYS A 3 -1.317 2.921 -0.386 1.00 0.00 C ATOM 22 C CYS A 3 -2.293 3.134 0.755 1.00 0.00 C ATOM 23 O CYS A 3 -1.999 2.834 1.918 1.00 0.00 O ATOM 24 CB CYS A 3 -0.053 3.677 -0.121 1.00 0.00 C ATOM 25 SG CYS A 3 1.247 3.395 -1.354 1.00 0.00 S ATOM 0 H CYS A 3 -1.455 4.173 -2.051 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.114 1.851 -0.436 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.280 4.743 -0.084 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.326 3.398 0.862 1.00 0.00 H new ATOM 30 N SER A 4 -3.419 3.655 0.424 1.00 0.00 N ATOM 31 CA SER A 4 -4.505 3.833 1.351 1.00 0.00 C ATOM 32 C SER A 4 -5.382 2.568 1.351 1.00 0.00 C ATOM 33 O SER A 4 -6.418 2.506 2.027 1.00 0.00 O ATOM 34 CB SER A 4 -5.330 5.032 0.912 1.00 0.00 C ATOM 35 OG SER A 4 -4.490 6.161 0.674 1.00 0.00 O ATOM 0 H SER A 4 -3.628 3.981 -0.520 1.00 0.00 H new ATOM 0 HA SER A 4 -4.120 4.002 2.356 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.884 4.787 0.006 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.065 5.275 1.679 1.00 0.00 H new ATOM 0 HG SER A 4 -4.971 6.982 0.908 1.00 0.00 H new ATOM 41 N HIS A 5 -4.961 1.568 0.597 1.00 0.00 N ATOM 42 CA HIS A 5 -5.699 0.344 0.475 1.00 0.00 C ATOM 43 C HIS A 5 -4.708 -0.822 0.518 1.00 0.00 C ATOM 44 O HIS A 5 -3.707 -0.802 -0.217 1.00 0.00 O ATOM 45 CB HIS A 5 -6.519 0.349 -0.838 1.00 0.00 C ATOM 46 CG HIS A 5 -7.575 -0.724 -0.927 1.00 0.00 C ATOM 47 ND1 HIS A 5 -7.522 -1.977 -1.436 1.00 0.00 N flip ATOM 48 CD2 HIS A 5 -8.865 -0.557 -0.475 1.00 0.00 C flip ATOM 49 CE1 HIS A 5 -8.767 -2.580 -1.300 1.00 0.00 C flip ATOM 50 NE2 HIS A 5 -9.543 -1.679 -0.713 1.00 0.00 N flip ATOM 0 H HIS A 5 -4.097 1.591 0.056 1.00 0.00 H new ATOM 0 HA HIS A 5 -6.406 0.238 1.297 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -6.999 1.322 -0.947 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -5.834 0.236 -1.678 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -9.260 0.333 -0.007 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -9.045 -3.577 -1.609 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -10.524 -1.825 -0.476 1.00 0.00 H new ATOM 58 N PRO A 6 -4.985 -1.837 1.394 1.00 0.00 N ATOM 59 CA PRO A 6 -4.134 -3.023 1.672 1.00 0.00 C ATOM 60 C PRO A 6 -3.228 -3.487 0.528 1.00 0.00 C ATOM 61 O PRO A 6 -2.018 -3.680 0.723 1.00 0.00 O ATOM 62 CB PRO A 6 -5.181 -4.079 1.963 1.00 0.00 C ATOM 63 CG PRO A 6 -6.249 -3.344 2.702 1.00 0.00 C ATOM 64 CD PRO A 6 -6.205 -1.906 2.227 1.00 0.00 C ATOM 0 HA PRO A 6 -3.417 -2.808 2.464 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -5.565 -4.522 1.044 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -4.770 -4.892 2.561 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -7.227 -3.785 2.507 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -6.083 -3.400 3.778 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -7.095 -1.649 1.652 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.155 -1.211 3.065 1.00 0.00 H new ATOM 72 N VAL A 7 -3.809 -3.611 -0.662 1.00 0.00 N ATOM 73 CA VAL A 7 -3.112 -4.101 -1.847 1.00 0.00 C ATOM 74 C VAL A 7 -1.836 -3.297 -2.179 1.00 0.00 C ATOM 75 O VAL A 7 -0.863 -3.850 -2.680 1.00 0.00 O ATOM 76 CB VAL A 7 -4.052 -4.173 -3.089 1.00 0.00 C ATOM 77 CG1 VAL A 7 -5.234 -5.095 -2.823 1.00 0.00 C ATOM 78 CG2 VAL A 7 -4.533 -2.791 -3.523 1.00 0.00 C ATOM 0 H VAL A 7 -4.786 -3.372 -0.832 1.00 0.00 H new ATOM 0 HA VAL A 7 -2.794 -5.113 -1.598 1.00 0.00 H new ATOM 0 HB VAL A 7 -3.467 -4.587 -3.911 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -5.875 -5.128 -3.704 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -4.870 -6.098 -2.601 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -5.804 -4.719 -1.974 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -5.185 -2.889 -4.391 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -5.084 -2.324 -2.706 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -3.674 -2.172 -3.782 1.00 0.00 H new ATOM 88 N CYS A 8 -1.827 -2.019 -1.888 1.00 0.00 N ATOM 89 CA CYS A 8 -0.652 -1.227 -2.168 1.00 0.00 C ATOM 90 C CYS A 8 0.051 -0.881 -0.865 1.00 0.00 C ATOM 91 O CYS A 8 1.253 -0.597 -0.852 1.00 0.00 O ATOM 92 CB CYS A 8 -1.023 0.037 -2.910 1.00 0.00 C ATOM 93 SG CYS A 8 -2.282 -0.210 -4.208 1.00 0.00 S ATOM 0 H CYS A 8 -2.604 -1.511 -1.465 1.00 0.00 H new ATOM 0 HA CYS A 8 0.020 -1.808 -2.799 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.392 0.772 -2.194 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.125 0.457 -3.364 1.00 0.00 H new ATOM 98 N SER A 9 -0.698 -0.929 0.239 1.00 0.00 N ATOM 99 CA SER A 9 -0.153 -0.658 1.550 1.00 0.00 C ATOM 100 C SER A 9 0.907 -1.699 1.913 1.00 0.00 C ATOM 101 O SER A 9 1.932 -1.379 2.502 1.00 0.00 O ATOM 102 CB SER A 9 -1.266 -0.666 2.590 1.00 0.00 C ATOM 103 OG SER A 9 -2.320 0.187 2.192 1.00 0.00 O ATOM 0 H SER A 9 -1.692 -1.156 0.239 1.00 0.00 H new ATOM 0 HA SER A 9 0.314 0.327 1.535 1.00 0.00 H new ATOM 0 HB2 SER A 9 -1.641 -1.681 2.722 1.00 0.00 H new ATOM 0 HB3 SER A 9 -0.873 -0.343 3.554 1.00 0.00 H new ATOM 0 HG SER A 9 -2.019 1.119 2.231 1.00 0.00 H new ATOM 109 N ALA A 10 0.650 -2.946 1.554 1.00 0.00 N ATOM 110 CA ALA A 10 1.595 -4.020 1.810 1.00 0.00 C ATOM 111 C ALA A 10 2.646 -4.067 0.711 1.00 0.00 C ATOM 112 O ALA A 10 3.724 -4.611 0.891 1.00 0.00 O ATOM 113 CB ALA A 10 0.870 -5.349 1.930 1.00 0.00 C ATOM 0 H ALA A 10 -0.206 -3.240 1.084 1.00 0.00 H new ATOM 0 HA ALA A 10 2.100 -3.827 2.757 1.00 0.00 H new ATOM 0 HB1 ALA A 10 1.593 -6.142 2.122 1.00 0.00 H new ATOM 0 HB2 ALA A 10 0.157 -5.301 2.753 1.00 0.00 H new ATOM 0 HB3 ALA A 10 0.339 -5.559 1.002 1.00 0.00 H new ATOM 119 N MET A 11 2.310 -3.483 -0.429 1.00 0.00 N ATOM 120 CA MET A 11 3.229 -3.388 -1.563 1.00 0.00 C ATOM 121 C MET A 11 4.403 -2.521 -1.186 1.00 0.00 C ATOM 122 O MET A 11 5.564 -2.860 -1.415 1.00 0.00 O ATOM 123 CB MET A 11 2.514 -2.814 -2.787 1.00 0.00 C ATOM 124 CG MET A 11 3.399 -2.621 -4.008 1.00 0.00 C ATOM 125 SD MET A 11 2.537 -1.791 -5.368 1.00 0.00 S ATOM 126 CE MET A 11 1.274 -3.005 -5.772 1.00 0.00 C ATOM 0 H MET A 11 1.397 -3.062 -0.598 1.00 0.00 H new ATOM 0 HA MET A 11 3.586 -4.386 -1.817 1.00 0.00 H new ATOM 0 HB2 MET A 11 1.690 -3.476 -3.053 1.00 0.00 H new ATOM 0 HB3 MET A 11 2.076 -1.853 -2.517 1.00 0.00 H new ATOM 0 HG2 MET A 11 4.276 -2.037 -3.728 1.00 0.00 H new ATOM 0 HG3 MET A 11 3.758 -3.592 -4.349 1.00 0.00 H new ATOM 0 HE1 MET A 11 0.828 -2.759 -6.735 1.00 0.00 H new ATOM 0 HE2 MET A 11 1.725 -3.996 -5.824 1.00 0.00 H new ATOM 0 HE3 MET A 11 0.502 -2.997 -5.002 1.00 0.00 H new ATOM 136 N SER A 12 4.086 -1.418 -0.626 1.00 0.00 N ATOM 137 CA SER A 12 5.050 -0.514 -0.130 1.00 0.00 C ATOM 138 C SER A 12 4.603 -0.035 1.241 1.00 0.00 C ATOM 139 O SER A 12 3.768 0.869 1.349 1.00 0.00 O ATOM 140 CB SER A 12 5.193 0.658 -1.082 1.00 0.00 C ATOM 141 OG SER A 12 6.299 1.485 -0.738 1.00 0.00 O ATOM 0 H SER A 12 3.123 -1.109 -0.496 1.00 0.00 H new ATOM 0 HA SER A 12 6.019 -1.005 -0.046 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.319 0.287 -2.099 1.00 0.00 H new ATOM 0 HB3 SER A 12 4.278 1.250 -1.070 1.00 0.00 H new ATOM 0 HG SER A 12 6.361 2.229 -1.373 1.00 0.00 H new ATOM 147 N PRO A 13 5.124 -0.643 2.320 1.00 0.00 N ATOM 148 CA PRO A 13 4.758 -0.266 3.689 1.00 0.00 C ATOM 149 C PRO A 13 5.381 1.060 4.109 1.00 0.00 C ATOM 150 O PRO A 13 5.168 1.548 5.215 1.00 0.00 O ATOM 151 CB PRO A 13 5.295 -1.406 4.539 1.00 0.00 C ATOM 152 CG PRO A 13 6.402 -1.999 3.747 1.00 0.00 C ATOM 153 CD PRO A 13 6.075 -1.772 2.296 1.00 0.00 C ATOM 0 HA PRO A 13 3.683 -0.120 3.794 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.652 -1.043 5.503 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.519 -2.143 4.743 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.353 -1.534 4.005 1.00 0.00 H new ATOM 0 HG3 PRO A 13 6.500 -3.064 3.958 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.967 -1.531 1.718 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.632 -2.659 1.843 1.00 0.00 H new ATOM 161 N ILE A 14 6.160 1.633 3.221 1.00 0.00 N ATOM 162 CA ILE A 14 6.760 2.922 3.458 1.00 0.00 C ATOM 163 C ILE A 14 5.755 3.980 3.051 1.00 0.00 C ATOM 164 O ILE A 14 5.663 5.073 3.616 1.00 0.00 O ATOM 165 CB ILE A 14 8.073 3.090 2.643 1.00 0.00 C ATOM 166 CG1 ILE A 14 9.064 1.947 2.949 1.00 0.00 C ATOM 167 CG2 ILE A 14 8.720 4.450 2.907 1.00 0.00 C ATOM 168 CD1 ILE A 14 9.490 1.846 4.402 1.00 0.00 C ATOM 0 H ILE A 14 6.394 1.220 2.318 1.00 0.00 H new ATOM 0 HA ILE A 14 7.019 3.019 4.512 1.00 0.00 H new ATOM 0 HB ILE A 14 7.812 3.042 1.586 1.00 0.00 H new ATOM 0 HG12 ILE A 14 8.610 1.002 2.652 1.00 0.00 H new ATOM 0 HG13 ILE A 14 9.953 2.081 2.333 1.00 0.00 H new ATOM 0 HG21 ILE A 14 9.636 4.537 2.323 1.00 0.00 H new ATOM 0 HG22 ILE A 14 8.030 5.243 2.620 1.00 0.00 H new ATOM 0 HG23 ILE A 14 8.956 4.541 3.967 1.00 0.00 H new ATOM 0 HD11 ILE A 14 10.186 1.015 4.520 1.00 0.00 H new ATOM 0 HD12 ILE A 14 9.977 2.773 4.704 1.00 0.00 H new ATOM 0 HD13 ILE A 14 8.613 1.677 5.027 1.00 0.00 H new ATOM 180 N CYS A 15 4.973 3.579 2.130 1.00 0.00 N ATOM 181 CA CYS A 15 3.966 4.378 1.509 1.00 0.00 C ATOM 182 C CYS A 15 2.651 4.224 2.265 1.00 0.00 C ATOM 183 O CYS A 15 2.082 5.204 2.748 1.00 0.00 O ATOM 184 CB CYS A 15 3.839 3.961 0.043 1.00 0.00 C ATOM 185 SG CYS A 15 2.592 4.845 -0.934 1.00 0.00 S ATOM 0 H CYS A 15 5.011 2.630 1.758 1.00 0.00 H new ATOM 0 HA CYS A 15 4.238 5.433 1.540 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.809 4.095 -0.437 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.610 2.896 0.008 1.00 0.00 H new HETATM 190 N NH2 A 16 2.158 3.007 2.373 1.00 0.00 N TER 193 NH2 A 16