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+ -111:sc= 0.132 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= -0.0743 USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 MET CE :methyl 177:sc= -1.28 (180deg=-1.42) 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 1.763 -1.281 -2.022 1.00 0.00 C ATOM 4 O ASP A 1 0.972 -2.108 -1.571 1.00 0.00 O ATOM 5 CB ASP A 1 3.580 0.041 -0.983 1.00 0.00 C ATOM 6 CG ASP A 1 4.186 1.444 -0.910 1.00 0.00 C ATOM 7 OD1 ASP A 1 4.917 1.776 0.035 1.00 0.00 O ATOM 8 OD2 ASP A 1 3.877 2.223 -1.891 1.00 0.00 O ATOM 0 H1 ASP A 1 0.589 0.734 -0.037 1.00 0.00 H new ATOM 0 H2 ASP A 1 0.880 -0.930 0.138 1.00 0.00 H new ATOM 0 H3 ASP A 1 1.970 0.196 0.792 1.00 0.00 H new ATOM 0 HA ASP A 1 1.782 0.884 -1.813 1.00 0.00 H new ATOM 0 HB2 ASP A 1 3.785 -0.476 -0.045 1.00 0.00 H new ATOM 0 HB3 ASP A 1 4.086 -0.516 -1.771 1.00 0.00 H new ATOM 14 N VAL A 2 2.403 -1.406 -3.175 1.00 0.00 N ATOM 15 CA VAL A 2 2.204 -2.572 -4.019 1.00 0.00 C ATOM 16 C VAL A 2 2.624 -3.828 -3.253 1.00 0.00 C ATOM 17 O VAL A 2 3.410 -3.751 -2.309 1.00 0.00 O ATOM 18 CB VAL A 2 2.958 -2.397 -5.339 1.00 0.00 C ATOM 19 CG1 VAL A 2 2.374 -1.242 -6.155 1.00 0.00 C ATOM 20 CG2 VAL A 2 4.454 -2.194 -5.094 1.00 0.00 C ATOM 0 H VAL A 2 3.060 -0.719 -3.545 1.00 0.00 H new ATOM 0 HA VAL A 2 1.150 -2.684 -4.274 1.00 0.00 H new ATOM 0 HB VAL A 2 2.835 -3.312 -5.918 1.00 0.00 H new ATOM 0 HG11 VAL A 2 2.928 -1.139 -7.088 1.00 0.00 H new ATOM 0 HG12 VAL A 2 1.326 -1.446 -6.376 1.00 0.00 H new ATOM 0 HG13 VAL A 2 2.451 -0.317 -5.583 1.00 0.00 H new ATOM 0 HG21 VAL A 2 4.966 -2.072 -6.049 1.00 0.00 H new ATOM 0 HG22 VAL A 2 4.605 -1.303 -4.485 1.00 0.00 H new ATOM 0 HG23 VAL A 2 4.859 -3.062 -4.574 1.00 0.00 H new ATOM 30 N PRO A 3 2.068 -4.986 -3.699 1.00 0.00 N ATOM 31 CA PRO A 3 2.377 -6.257 -3.066 1.00 0.00 C ATOM 32 C PRO A 3 3.776 -6.738 -3.456 1.00 0.00 C ATOM 33 O PRO A 3 4.136 -6.723 -4.632 1.00 0.00 O ATOM 34 CB PRO A 3 1.276 -7.201 -3.521 1.00 0.00 C ATOM 35 CG PRO A 3 0.659 -6.558 -4.752 1.00 0.00 C ATOM 36 CD PRO A 3 1.134 -5.116 -4.814 1.00 0.00 C ATOM 0 HA PRO A 3 2.402 -6.190 -1.978 1.00 0.00 H new ATOM 0 HB2 PRO A 3 1.678 -8.187 -3.755 1.00 0.00 H new ATOM 0 HB3 PRO A 3 0.531 -7.339 -2.737 1.00 0.00 H new ATOM 0 HG2 PRO A 3 0.955 -7.096 -5.652 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -0.429 -6.599 -4.699 1.00 0.00 H new ATOM 0 HD2 PRO A 3 1.620 -4.900 -5.765 1.00 0.00 H new ATOM 0 HD3 PRO A 3 0.301 -4.420 -4.716 1.00 0.00 H new ATOM 44 N LYS A 4 4.527 -7.154 -2.447 1.00 0.00 N ATOM 45 CA LYS A 4 5.878 -7.639 -2.669 1.00 0.00 C ATOM 46 C LYS A 4 5.860 -8.699 -3.772 1.00 0.00 C ATOM 47 O LYS A 4 6.878 -8.946 -4.417 1.00 0.00 O ATOM 48 CB LYS A 4 6.495 -8.127 -1.357 1.00 0.00 C ATOM 49 CG LYS A 4 6.746 -6.959 -0.401 1.00 0.00 C ATOM 50 CD LYS A 4 7.861 -6.052 -0.925 1.00 0.00 C ATOM 51 CE LYS A 4 8.900 -5.776 0.164 1.00 0.00 C ATOM 52 NZ LYS A 4 9.354 -4.369 0.102 1.00 0.00 N ATOM 0 H LYS A 4 4.225 -7.165 -1.473 1.00 0.00 H new ATOM 0 HA LYS A 4 6.521 -6.830 -3.015 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.830 -8.851 -0.886 1.00 0.00 H new ATOM 0 HB3 LYS A 4 7.434 -8.642 -1.562 1.00 0.00 H new ATOM 0 HG2 LYS A 4 5.830 -6.381 -0.278 1.00 0.00 H new ATOM 0 HG3 LYS A 4 7.016 -7.342 0.583 1.00 0.00 H new ATOM 0 HD2 LYS A 4 8.343 -6.521 -1.783 1.00 0.00 H new ATOM 0 HD3 LYS A 4 7.436 -5.111 -1.274 1.00 0.00 H new ATOM 0 HE2 LYS A 4 8.472 -5.983 1.145 1.00 0.00 H new ATOM 0 HE3 LYS A 4 9.752 -6.445 0.040 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 10.059 -4.198 0.848 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 9.781 -4.183 -0.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 8.541 -3.735 0.242 1.00 0.00 H new ATOM 65 N SER A 5 4.692 -9.297 -3.955 1.00 0.00 N ATOM 66 CA SER A 5 4.528 -10.325 -4.969 1.00 0.00 C ATOM 67 C SER A 5 4.563 -9.695 -6.363 1.00 0.00 C ATOM 68 O SER A 5 5.036 -10.312 -7.315 1.00 0.00 O ATOM 69 CB SER A 5 3.221 -11.094 -4.767 1.00 0.00 C ATOM 70 OG SER A 5 2.078 -10.281 -5.023 1.00 0.00 O ATOM 0 H SER A 5 3.850 -9.089 -3.418 1.00 0.00 H new ATOM 0 HA SER A 5 5.352 -11.032 -4.876 1.00 0.00 H new ATOM 0 HB2 SER A 5 3.205 -11.961 -5.428 1.00 0.00 H new ATOM 0 HB3 SER A 5 3.176 -11.471 -3.745 1.00 0.00 H new ATOM 0 HG SER A 5 1.264 -10.809 -4.885 1.00 0.00 H new ATOM 76 N ASP A 6 4.056 -8.473 -6.438 1.00 0.00 N ATOM 77 CA ASP A 6 4.024 -7.752 -7.699 1.00 0.00 C ATOM 78 C ASP A 6 5.438 -7.688 -8.281 1.00 0.00 C ATOM 79 O ASP A 6 5.622 -7.818 -9.490 1.00 0.00 O ATOM 80 CB ASP A 6 3.529 -6.318 -7.502 1.00 0.00 C ATOM 81 CG ASP A 6 3.438 -5.484 -8.781 1.00 0.00 C ATOM 82 OD1 ASP A 6 4.049 -4.410 -8.888 1.00 0.00 O ATOM 83 OD2 ASP A 6 2.692 -5.984 -9.707 1.00 0.00 O ATOM 0 H ASP A 6 3.664 -7.964 -5.646 1.00 0.00 H new ATOM 0 HA ASP A 6 3.346 -8.278 -8.371 1.00 0.00 H new ATOM 0 HB2 ASP A 6 2.544 -6.350 -7.036 1.00 0.00 H new ATOM 0 HB3 ASP A 6 4.195 -5.812 -6.803 1.00 0.00 H new ATOM 89 N GLN A 7 6.400 -7.489 -7.392 1.00 0.00 N ATOM 90 CA GLN A 7 7.792 -7.408 -7.802 1.00 0.00 C ATOM 91 C GLN A 7 8.319 -8.797 -8.168 1.00 0.00 C ATOM 92 O GLN A 7 9.280 -8.920 -8.926 1.00 0.00 O ATOM 93 CB GLN A 7 8.649 -6.766 -6.709 1.00 0.00 C ATOM 94 CG GLN A 7 9.180 -5.403 -7.157 1.00 0.00 C ATOM 95 CD GLN A 7 9.956 -4.719 -6.030 1.00 0.00 C ATOM 96 OE1 GLN A 7 9.492 -3.782 -5.401 1.00 0.00 O ATOM 97 NE2 GLN A 7 11.161 -5.238 -5.811 1.00 0.00 N ATOM 0 H GLN A 7 6.243 -7.381 -6.390 1.00 0.00 H new ATOM 0 HA GLN A 7 7.854 -6.773 -8.686 1.00 0.00 H new ATOM 0 HB2 GLN A 7 8.058 -6.649 -5.801 1.00 0.00 H new ATOM 0 HB3 GLN A 7 9.484 -7.423 -6.464 1.00 0.00 H new ATOM 0 HG2 GLN A 7 9.827 -5.528 -8.025 1.00 0.00 H new ATOM 0 HG3 GLN A 7 8.349 -4.769 -7.468 1.00 0.00 H new ATOM 0 HE21 GLN A 7 11.488 -6.023 -6.374 1.00 0.00 H new ATOM 0 HE22 GLN A 7 11.758 -4.851 -5.080 1.00 0.00 H new ATOM 106 N PHE A 8 7.668 -9.807 -7.611 1.00 0.00 N ATOM 107 CA PHE A 8 8.060 -11.183 -7.869 1.00 0.00 C ATOM 108 C PHE A 8 7.486 -11.676 -9.199 1.00 0.00 C ATOM 109 O PHE A 8 8.165 -12.374 -9.951 1.00 0.00 O ATOM 110 CB PHE A 8 7.485 -12.032 -6.734 1.00 0.00 C ATOM 111 CG PHE A 8 8.498 -12.376 -5.640 1.00 0.00 C ATOM 112 CD1 PHE A 8 9.613 -13.090 -5.946 1.00 0.00 C ATOM 113 CD2 PHE A 8 8.282 -11.967 -4.361 1.00 0.00 C ATOM 114 CE1 PHE A 8 10.553 -13.410 -4.931 1.00 0.00 C ATOM 115 CE2 PHE A 8 9.222 -12.286 -3.345 1.00 0.00 C ATOM 116 CZ PHE A 8 10.338 -13.001 -3.652 1.00 0.00 C ATOM 0 H PHE A 8 6.872 -9.701 -6.982 1.00 0.00 H new ATOM 0 HA PHE A 8 9.146 -11.257 -7.923 1.00 0.00 H new ATOM 0 HB2 PHE A 8 6.647 -11.500 -6.284 1.00 0.00 H new ATOM 0 HB3 PHE A 8 7.088 -12.957 -7.151 1.00 0.00 H new ATOM 0 HD1 PHE A 8 9.784 -13.414 -6.962 1.00 0.00 H new ATOM 0 HD2 PHE A 8 7.396 -11.400 -4.118 1.00 0.00 H new ATOM 0 HE1 PHE A 8 11.439 -13.978 -5.175 1.00 0.00 H new ATOM 0 HE2 PHE A 8 9.051 -11.961 -2.329 1.00 0.00 H new ATOM 0 HZ PHE A 8 11.053 -13.244 -2.880 1.00 0.00 H new ATOM 126 N VAL A 9 6.243 -11.293 -9.449 1.00 0.00 N ATOM 127 CA VAL A 9 5.570 -11.688 -10.675 1.00 0.00 C ATOM 128 C VAL A 9 6.026 -10.777 -11.817 1.00 0.00 C ATOM 129 O VAL A 9 5.933 -11.147 -12.986 1.00 0.00 O ATOM 130 CB VAL A 9 4.054 -11.675 -10.469 1.00 0.00 C ATOM 131 CG1 VAL A 9 3.615 -12.828 -9.563 1.00 0.00 C ATOM 132 CG2 VAL A 9 3.589 -10.330 -9.908 1.00 0.00 C ATOM 0 H VAL A 9 5.684 -10.713 -8.823 1.00 0.00 H new ATOM 0 HA VAL A 9 5.838 -12.709 -10.946 1.00 0.00 H new ATOM 0 HB VAL A 9 3.582 -11.814 -11.442 1.00 0.00 H new ATOM 0 HG11 VAL A 9 2.533 -12.796 -9.432 1.00 0.00 H new ATOM 0 HG12 VAL A 9 3.898 -13.777 -10.019 1.00 0.00 H new ATOM 0 HG13 VAL A 9 4.101 -12.733 -8.592 1.00 0.00 H new ATOM 0 HG21 VAL A 9 2.508 -10.347 -9.771 1.00 0.00 H new ATOM 0 HG22 VAL A 9 4.074 -10.149 -8.949 1.00 0.00 H new ATOM 0 HG23 VAL A 9 3.854 -9.534 -10.604 1.00 0.00 H new ATOM 142 N GLY A 10 6.508 -9.602 -11.438 1.00 0.00 N ATOM 143 CA GLY A 10 6.977 -8.635 -12.416 1.00 0.00 C ATOM 144 C GLY A 10 8.452 -8.868 -12.752 1.00 0.00 C ATOM 145 O GLY A 10 9.123 -7.975 -13.267 1.00 0.00 O ATOM 0 H GLY A 10 6.584 -9.298 -10.467 1.00 0.00 H new ATOM 0 HA2 GLY A 10 6.377 -8.709 -13.323 1.00 0.00 H new ATOM 0 HA3 GLY A 10 6.844 -7.625 -12.028 1.00 0.00 H new ATOM 149 N LEU A 11 8.912 -10.072 -12.448 1.00 0.00 N ATOM 150 CA LEU A 11 10.295 -10.433 -12.710 1.00 0.00 C ATOM 151 C LEU A 11 10.473 -10.698 -14.207 1.00 0.00 C ATOM 152 O LEU A 11 11.420 -10.208 -14.819 1.00 0.00 O ATOM 153 CB LEU A 11 10.721 -11.605 -11.823 1.00 0.00 C ATOM 154 CG LEU A 11 9.970 -12.920 -12.043 1.00 0.00 C ATOM 155 CD1 LEU A 11 10.419 -13.597 -13.340 1.00 0.00 C ATOM 156 CD2 LEU A 11 10.118 -13.844 -10.833 1.00 0.00 C ATOM 0 H LEU A 11 8.352 -10.811 -12.023 1.00 0.00 H new ATOM 0 HA LEU A 11 10.960 -9.609 -12.450 1.00 0.00 H new ATOM 0 HB2 LEU A 11 11.784 -11.786 -11.980 1.00 0.00 H new ATOM 0 HB3 LEU A 11 10.599 -11.310 -10.781 1.00 0.00 H new ATOM 0 HG LEU A 11 8.909 -12.695 -12.148 1.00 0.00 H new ATOM 0 HD11 LEU A 11 9.870 -14.529 -13.473 1.00 0.00 H new ATOM 0 HD12 LEU A 11 10.220 -12.936 -14.183 1.00 0.00 H new ATOM 0 HD13 LEU A 11 11.487 -13.809 -13.289 1.00 0.00 H new ATOM 0 HD21 LEU A 11 9.575 -14.771 -11.015 1.00 0.00 H new ATOM 0 HD22 LEU A 11 11.173 -14.067 -10.672 1.00 0.00 H new ATOM 0 HD23 LEU A 11 9.712 -13.353 -9.949 1.00 0.00 H new ATOM 168 N MET A 12 9.547 -11.473 -14.752 1.00 0.00 N ATOM 169 CA MET A 12 9.589 -11.809 -16.165 1.00 0.00 C ATOM 170 C MET A 12 9.283 -10.584 -17.029 1.00 0.00 C ATOM 171 O MET A 12 8.142 -10.377 -17.438 1.00 0.00 O ATOM 172 CB MET A 12 8.568 -12.909 -16.459 1.00 0.00 C ATOM 173 CG MET A 12 9.180 -14.006 -17.334 1.00 0.00 C ATOM 174 SD MET A 12 10.274 -15.024 -16.359 1.00 0.00 S ATOM 175 CE MET A 12 9.076 -15.989 -15.454 1.00 0.00 C ATOM 0 H MET A 12 8.763 -11.878 -14.240 1.00 0.00 H new ATOM 0 HA MET A 12 10.593 -12.159 -16.406 1.00 0.00 H new ATOM 0 HB2 MET A 12 8.214 -13.341 -15.523 1.00 0.00 H new ATOM 0 HB3 MET A 12 7.701 -12.480 -16.961 1.00 0.00 H new ATOM 0 HG2 MET A 12 8.390 -14.619 -17.769 1.00 0.00 H new ATOM 0 HG3 MET A 12 9.729 -13.558 -18.163 1.00 0.00 H new ATOM 0 HE1 MET A 12 9.593 -16.719 -14.831 1.00 0.00 H new ATOM 0 HE2 MET A 12 8.480 -15.330 -14.822 1.00 0.00 H new ATOM 0 HE3 MET A 12 8.422 -16.508 -16.155 1.00 0.00 H new TER 185 MET A 12