USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 92 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 Single : A 1 ASP N :NH3+ -128:sc= 0.0093 (180deg=-0.128) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc=-0.00669 X(o=-0.0067,f=-0.049) USER MOD Single : A 12 MET CE :methyl 178:sc= -0.0532 (180deg=-0.0758) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 1.325 0.000 0.000 1.00 0.00 N ATOM 2 CA ASP A 1 2.073 0.000 -1.245 1.00 0.00 C ATOM 3 C ASP A 1 1.425 -0.980 -2.225 1.00 0.00 C ATOM 4 O ASP A 1 0.802 -1.956 -1.811 1.00 0.00 O ATOM 5 CB ASP A 1 3.519 -0.445 -1.019 1.00 0.00 C ATOM 6 CG ASP A 1 4.199 0.165 0.208 1.00 0.00 C ATOM 7 OD1 ASP A 1 3.970 -0.268 1.347 1.00 0.00 O ATOM 8 OD2 ASP A 1 5.007 1.140 -0.044 1.00 0.00 O ATOM 0 H1 ASP A 1 1.077 0.977 0.256 1.00 0.00 H new ATOM 0 H2 ASP A 1 0.456 -0.559 -0.117 1.00 0.00 H new ATOM 0 H3 ASP A 1 1.906 -0.418 0.754 1.00 0.00 H new ATOM 0 HA ASP A 1 2.066 1.015 -1.642 1.00 0.00 H new ATOM 0 HB2 ASP A 1 3.539 -1.531 -0.924 1.00 0.00 H new ATOM 0 HB3 ASP A 1 4.104 -0.192 -1.903 1.00 0.00 H new ATOM 14 N VAL A 2 1.594 -0.686 -3.506 1.00 0.00 N ATOM 15 CA VAL A 2 1.033 -1.529 -4.548 1.00 0.00 C ATOM 16 C VAL A 2 2.092 -2.530 -5.013 1.00 0.00 C ATOM 17 O VAL A 2 3.289 -2.276 -4.888 1.00 0.00 O ATOM 18 CB VAL A 2 0.488 -0.663 -5.685 1.00 0.00 C ATOM 19 CG1 VAL A 2 -0.724 0.150 -5.223 1.00 0.00 C ATOM 20 CG2 VAL A 2 1.578 0.251 -6.249 1.00 0.00 C ATOM 0 H VAL A 2 2.112 0.125 -3.846 1.00 0.00 H new ATOM 0 HA VAL A 2 0.190 -2.103 -4.163 1.00 0.00 H new ATOM 0 HB VAL A 2 0.161 -1.328 -6.485 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -1.092 0.757 -6.050 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -1.511 -0.527 -4.891 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -0.433 0.800 -4.398 1.00 0.00 H new ATOM 0 HG21 VAL A 2 1.164 0.856 -7.056 1.00 0.00 H new ATOM 0 HG22 VAL A 2 1.949 0.904 -5.460 1.00 0.00 H new ATOM 0 HG23 VAL A 2 2.398 -0.355 -6.634 1.00 0.00 H new ATOM 30 N PRO A 3 1.600 -3.677 -5.555 1.00 0.00 N ATOM 31 CA PRO A 3 2.490 -4.718 -6.039 1.00 0.00 C ATOM 32 C PRO A 3 3.125 -4.319 -7.373 1.00 0.00 C ATOM 33 O PRO A 3 2.481 -3.681 -8.205 1.00 0.00 O ATOM 34 CB PRO A 3 1.623 -5.961 -6.143 1.00 0.00 C ATOM 35 CG PRO A 3 0.185 -5.467 -6.159 1.00 0.00 C ATOM 36 CD PRO A 3 0.188 -4.012 -5.719 1.00 0.00 C ATOM 0 HA PRO A 3 3.334 -4.893 -5.372 1.00 0.00 H new ATOM 0 HB2 PRO A 3 1.853 -6.523 -7.048 1.00 0.00 H new ATOM 0 HB3 PRO A 3 1.797 -6.630 -5.300 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -0.241 -5.563 -7.158 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -0.432 -6.067 -5.490 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -0.287 -3.372 -6.463 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -0.361 -3.879 -4.787 1.00 0.00 H new ATOM 44 N LYS A 4 4.380 -4.712 -7.536 1.00 0.00 N ATOM 45 CA LYS A 4 5.109 -4.404 -8.755 1.00 0.00 C ATOM 46 C LYS A 4 4.395 -5.046 -9.946 1.00 0.00 C ATOM 47 O LYS A 4 4.537 -4.589 -11.079 1.00 0.00 O ATOM 48 CB LYS A 4 6.576 -4.817 -8.621 1.00 0.00 C ATOM 49 CG LYS A 4 7.273 -4.013 -7.521 1.00 0.00 C ATOM 50 CD LYS A 4 7.530 -2.574 -7.973 1.00 0.00 C ATOM 51 CE LYS A 4 9.007 -2.207 -7.822 1.00 0.00 C ATOM 52 NZ LYS A 4 9.212 -1.366 -6.621 1.00 0.00 N ATOM 0 H LYS A 4 4.911 -5.241 -6.844 1.00 0.00 H new ATOM 0 HA LYS A 4 5.120 -3.328 -8.931 1.00 0.00 H new ATOM 0 HB2 LYS A 4 6.639 -5.881 -8.394 1.00 0.00 H new ATOM 0 HB3 LYS A 4 7.089 -4.663 -9.570 1.00 0.00 H new ATOM 0 HG2 LYS A 4 6.657 -4.011 -6.621 1.00 0.00 H new ATOM 0 HG3 LYS A 4 8.218 -4.490 -7.260 1.00 0.00 H new ATOM 0 HD2 LYS A 4 7.227 -2.456 -9.013 1.00 0.00 H new ATOM 0 HD3 LYS A 4 6.920 -1.890 -7.384 1.00 0.00 H new ATOM 0 HE2 LYS A 4 9.607 -3.114 -7.745 1.00 0.00 H new ATOM 0 HE3 LYS A 4 9.348 -1.674 -8.709 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 10.220 -1.126 -6.533 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 8.654 -0.493 -6.710 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 8.906 -1.888 -5.775 1.00 0.00 H new ATOM 65 N SER A 5 3.644 -6.097 -9.649 1.00 0.00 N ATOM 66 CA SER A 5 2.908 -6.806 -10.682 1.00 0.00 C ATOM 67 C SER A 5 1.736 -5.952 -11.169 1.00 0.00 C ATOM 68 O SER A 5 1.178 -6.208 -12.235 1.00 0.00 O ATOM 69 CB SER A 5 2.404 -8.157 -10.169 1.00 0.00 C ATOM 70 OG SER A 5 3.040 -9.249 -10.828 1.00 0.00 O ATOM 0 H SER A 5 3.530 -6.474 -8.708 1.00 0.00 H new ATOM 0 HA SER A 5 3.583 -6.993 -11.517 1.00 0.00 H new ATOM 0 HB2 SER A 5 2.583 -8.227 -9.096 1.00 0.00 H new ATOM 0 HB3 SER A 5 1.326 -8.222 -10.317 1.00 0.00 H new ATOM 0 HG SER A 5 2.693 -10.093 -10.472 1.00 0.00 H new ATOM 76 N ASP A 6 1.397 -4.955 -10.365 1.00 0.00 N ATOM 77 CA ASP A 6 0.301 -4.062 -10.701 1.00 0.00 C ATOM 78 C ASP A 6 0.787 -3.025 -11.716 1.00 0.00 C ATOM 79 O ASP A 6 0.136 -2.796 -12.734 1.00 0.00 O ATOM 80 CB ASP A 6 -0.199 -3.314 -9.464 1.00 0.00 C ATOM 81 CG ASP A 6 -1.353 -2.342 -9.719 1.00 0.00 C ATOM 82 OD1 ASP A 6 -1.151 -1.122 -9.811 1.00 0.00 O ATOM 83 OD2 ASP A 6 -2.515 -2.891 -9.825 1.00 0.00 O ATOM 0 H ASP A 6 1.862 -4.746 -9.482 1.00 0.00 H new ATOM 0 HA ASP A 6 -0.510 -4.663 -11.111 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -0.517 -4.044 -8.720 1.00 0.00 H new ATOM 0 HB3 ASP A 6 0.634 -2.760 -9.031 1.00 0.00 H new ATOM 89 N GLN A 7 1.927 -2.427 -11.403 1.00 0.00 N ATOM 90 CA GLN A 7 2.508 -1.420 -12.275 1.00 0.00 C ATOM 91 C GLN A 7 2.864 -2.033 -13.630 1.00 0.00 C ATOM 92 O GLN A 7 3.063 -1.314 -14.608 1.00 0.00 O ATOM 93 CB GLN A 7 3.734 -0.774 -11.626 1.00 0.00 C ATOM 94 CG GLN A 7 3.489 0.710 -11.349 1.00 0.00 C ATOM 95 CD GLN A 7 4.811 1.474 -11.242 1.00 0.00 C ATOM 96 OE1 GLN A 7 5.633 1.471 -12.143 1.00 0.00 O ATOM 97 NE2 GLN A 7 4.968 2.125 -10.093 1.00 0.00 N ATOM 0 H GLN A 7 2.464 -2.620 -10.558 1.00 0.00 H new ATOM 0 HA GLN A 7 1.768 -0.636 -12.436 1.00 0.00 H new ATOM 0 HB2 GLN A 7 3.970 -1.288 -10.694 1.00 0.00 H new ATOM 0 HB3 GLN A 7 4.599 -0.888 -12.280 1.00 0.00 H new ATOM 0 HG2 GLN A 7 2.882 1.137 -12.147 1.00 0.00 H new ATOM 0 HG3 GLN A 7 2.924 0.822 -10.424 1.00 0.00 H new ATOM 0 HE21 GLN A 7 4.239 2.085 -9.381 1.00 0.00 H new ATOM 0 HE22 GLN A 7 5.817 2.664 -9.924 1.00 0.00 H new ATOM 106 N PHE A 8 2.933 -3.356 -13.646 1.00 0.00 N ATOM 107 CA PHE A 8 3.261 -4.074 -14.866 1.00 0.00 C ATOM 108 C PHE A 8 2.029 -4.227 -15.760 1.00 0.00 C ATOM 109 O PHE A 8 2.120 -4.081 -16.978 1.00 0.00 O ATOM 110 CB PHE A 8 3.750 -5.463 -14.449 1.00 0.00 C ATOM 111 CG PHE A 8 5.273 -5.609 -14.438 1.00 0.00 C ATOM 112 CD1 PHE A 8 6.035 -4.732 -13.733 1.00 0.00 C ATOM 113 CD2 PHE A 8 5.864 -6.618 -15.134 1.00 0.00 C ATOM 114 CE1 PHE A 8 7.449 -4.867 -13.723 1.00 0.00 C ATOM 115 CE2 PHE A 8 7.278 -6.753 -15.124 1.00 0.00 C ATOM 116 CZ PHE A 8 8.040 -5.875 -14.419 1.00 0.00 C ATOM 0 H PHE A 8 2.767 -3.950 -12.833 1.00 0.00 H new ATOM 0 HA PHE A 8 4.018 -3.527 -15.428 1.00 0.00 H new ATOM 0 HB2 PHE A 8 3.366 -5.688 -13.454 1.00 0.00 H new ATOM 0 HB3 PHE A 8 3.329 -6.204 -15.128 1.00 0.00 H new ATOM 0 HD1 PHE A 8 5.565 -3.932 -13.180 1.00 0.00 H new ATOM 0 HD2 PHE A 8 5.258 -7.316 -15.694 1.00 0.00 H new ATOM 0 HE1 PHE A 8 8.054 -4.170 -13.163 1.00 0.00 H new ATOM 0 HE2 PHE A 8 7.748 -7.553 -15.677 1.00 0.00 H new ATOM 0 HZ PHE A 8 9.115 -5.978 -14.412 1.00 0.00 H new ATOM 126 N VAL A 9 0.906 -4.520 -15.121 1.00 0.00 N ATOM 127 CA VAL A 9 -0.342 -4.695 -15.843 1.00 0.00 C ATOM 128 C VAL A 9 -0.939 -3.323 -16.161 1.00 0.00 C ATOM 129 O VAL A 9 -1.700 -3.180 -17.117 1.00 0.00 O ATOM 130 CB VAL A 9 -1.291 -5.588 -15.041 1.00 0.00 C ATOM 131 CG1 VAL A 9 -0.769 -7.025 -14.978 1.00 0.00 C ATOM 132 CG2 VAL A 9 -1.517 -5.025 -13.636 1.00 0.00 C ATOM 0 H VAL A 9 0.835 -4.641 -14.111 1.00 0.00 H new ATOM 0 HA VAL A 9 -0.166 -5.201 -16.792 1.00 0.00 H new ATOM 0 HB VAL A 9 -2.252 -5.603 -15.555 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -1.462 -7.639 -14.402 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -0.683 -7.425 -15.988 1.00 0.00 H new ATOM 0 HG13 VAL A 9 0.210 -7.036 -14.498 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -2.195 -5.678 -13.087 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -0.564 -4.966 -13.110 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -1.953 -4.029 -13.709 1.00 0.00 H new ATOM 142 N GLY A 10 -0.571 -2.349 -15.343 1.00 0.00 N ATOM 143 CA GLY A 10 -1.061 -0.993 -15.525 1.00 0.00 C ATOM 144 C GLY A 10 -0.936 -0.556 -16.986 1.00 0.00 C ATOM 145 O GLY A 10 -1.906 -0.096 -17.585 1.00 0.00 O ATOM 0 H GLY A 10 0.061 -2.471 -14.552 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -2.103 -0.934 -15.212 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.498 -0.311 -14.888 1.00 0.00 H new ATOM 149 N LEU A 11 0.267 -0.717 -17.517 1.00 0.00 N ATOM 150 CA LEU A 11 0.532 -0.346 -18.897 1.00 0.00 C ATOM 151 C LEU A 11 -0.297 -1.234 -19.827 1.00 0.00 C ATOM 152 O LEU A 11 -0.957 -0.739 -20.739 1.00 0.00 O ATOM 153 CB LEU A 11 2.034 -0.387 -19.184 1.00 0.00 C ATOM 154 CG LEU A 11 2.726 -1.730 -18.943 1.00 0.00 C ATOM 155 CD1 LEU A 11 2.410 -2.720 -20.066 1.00 0.00 C ATOM 156 CD2 LEU A 11 4.233 -1.544 -18.751 1.00 0.00 C ATOM 0 H LEU A 11 1.069 -1.099 -17.017 1.00 0.00 H new ATOM 0 HA LEU A 11 0.224 0.683 -19.081 1.00 0.00 H new ATOM 0 HB2 LEU A 11 2.193 -0.100 -20.223 1.00 0.00 H new ATOM 0 HB3 LEU A 11 2.523 0.367 -18.567 1.00 0.00 H new ATOM 0 HG LEU A 11 2.333 -2.155 -18.019 1.00 0.00 H new ATOM 0 HD11 LEU A 11 2.914 -3.666 -19.870 1.00 0.00 H new ATOM 0 HD12 LEU A 11 1.334 -2.886 -20.113 1.00 0.00 H new ATOM 0 HD13 LEU A 11 2.757 -2.315 -21.017 1.00 0.00 H new ATOM 0 HD21 LEU A 11 4.701 -2.514 -18.581 1.00 0.00 H new ATOM 0 HD22 LEU A 11 4.660 -1.086 -19.644 1.00 0.00 H new ATOM 0 HD23 LEU A 11 4.413 -0.899 -17.891 1.00 0.00 H new ATOM 168 N MET A 12 -0.235 -2.532 -19.564 1.00 0.00 N ATOM 169 CA MET A 12 -0.972 -3.494 -20.366 1.00 0.00 C ATOM 170 C MET A 12 -2.320 -3.826 -19.724 1.00 0.00 C ATOM 171 O MET A 12 -3.126 -4.550 -20.305 1.00 0.00 O ATOM 172 CB MET A 12 -0.146 -4.774 -20.513 1.00 0.00 C ATOM 173 CG MET A 12 0.098 -5.428 -19.152 1.00 0.00 C ATOM 174 SD MET A 12 0.823 -7.044 -19.373 1.00 0.00 S ATOM 175 CE MET A 12 2.553 -6.630 -19.221 1.00 0.00 C ATOM 0 H MET A 12 0.314 -2.939 -18.807 1.00 0.00 H new ATOM 0 HA MET A 12 -1.157 -3.056 -21.347 1.00 0.00 H new ATOM 0 HB2 MET A 12 -0.665 -5.473 -21.168 1.00 0.00 H new ATOM 0 HB3 MET A 12 0.809 -4.543 -20.986 1.00 0.00 H new ATOM 0 HG2 MET A 12 0.759 -4.803 -18.552 1.00 0.00 H new ATOM 0 HG3 MET A 12 -0.842 -5.513 -18.607 1.00 0.00 H new ATOM 0 HE1 MET A 12 3.152 -7.537 -19.299 1.00 0.00 H new ATOM 0 HE2 MET A 12 2.833 -5.940 -20.017 1.00 0.00 H new ATOM 0 HE3 MET A 12 2.731 -6.160 -18.254 1.00 0.00 H new TER 185 MET A 12