USER MOD reduce.3.24.130724 H: found=0, std=0, add=121, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 122 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 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 HIS : no HD1:sc= -0.0071 X(o=-0.0071,f=-0.45) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 84:sc= 0.253 USER MOD ----------------------------------------------------------------- ATOM 37 N LYS A 3 -2.251 -9.563 -1.270 1.00 0.00 N ATOM 38 CA LYS A 3 -2.910 -8.499 -2.009 1.00 0.00 C ATOM 39 C LYS A 3 -3.012 -7.256 -1.122 1.00 0.00 C ATOM 40 O LYS A 3 -3.170 -6.143 -1.623 1.00 0.00 O ATOM 41 CB LYS A 3 -4.257 -8.979 -2.553 1.00 0.00 C ATOM 42 CG LYS A 3 -4.779 -8.033 -3.636 1.00 0.00 C ATOM 43 CD LYS A 3 -5.247 -8.814 -4.866 1.00 0.00 C ATOM 44 CE LYS A 3 -4.882 -8.076 -6.156 1.00 0.00 C ATOM 45 NZ LYS A 3 -6.097 -7.528 -6.801 1.00 0.00 N ATOM 0 HA LYS A 3 -2.321 -8.220 -2.883 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -4.151 -9.983 -2.963 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -4.980 -9.041 -1.740 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -5.605 -7.442 -3.240 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -3.994 -7.333 -3.922 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -4.791 -9.804 -4.868 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -6.326 -8.960 -4.819 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -4.185 -7.268 -5.935 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -4.375 -8.756 -6.840 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -5.832 -7.030 -7.675 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -6.749 -8.305 -7.029 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -6.565 -6.863 -6.152 1.00 0.00 H new ATOM 58 N ASP A 4 -2.918 -7.486 0.179 1.00 0.00 N ATOM 59 CA ASP A 4 -2.998 -6.399 1.139 1.00 0.00 C ATOM 60 C ASP A 4 -1.621 -5.751 1.285 1.00 0.00 C ATOM 61 O ASP A 4 -1.512 -4.605 1.718 1.00 0.00 O ATOM 62 CB ASP A 4 -3.428 -6.911 2.516 1.00 0.00 C ATOM 63 CG ASP A 4 -4.850 -6.529 2.933 1.00 0.00 C ATOM 64 OD1 ASP A 4 -5.061 -5.547 3.659 1.00 0.00 O ATOM 65 OD2 ASP A 4 -5.777 -7.299 2.475 1.00 0.00 O ATOM 0 H ASP A 4 -2.787 -8.410 0.591 1.00 0.00 H new ATOM 0 HA ASP A 4 -3.733 -5.681 0.775 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -3.342 -7.998 2.526 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -2.732 -6.529 3.263 1.00 0.00 H new ATOM 71 N LEU A 5 -0.602 -6.513 0.915 1.00 0.00 N ATOM 72 CA LEU A 5 0.765 -6.026 0.999 1.00 0.00 C ATOM 73 C LEU A 5 0.929 -4.816 0.078 1.00 0.00 C ATOM 74 O LEU A 5 1.726 -3.922 0.357 1.00 0.00 O ATOM 75 CB LEU A 5 1.755 -7.157 0.711 1.00 0.00 C ATOM 76 CG LEU A 5 3.126 -7.035 1.379 1.00 0.00 C ATOM 77 CD1 LEU A 5 3.381 -8.209 2.326 1.00 0.00 C ATOM 78 CD2 LEU A 5 4.234 -6.891 0.333 1.00 0.00 C ATOM 0 H LEU A 5 -0.695 -7.463 0.557 1.00 0.00 H new ATOM 0 HA LEU A 5 0.987 -5.688 2.011 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.303 -8.098 1.025 1.00 0.00 H new ATOM 0 HB3 LEU A 5 1.902 -7.218 -0.367 1.00 0.00 H new ATOM 0 HG LEU A 5 3.133 -6.127 1.983 1.00 0.00 H new ATOM 0 HD11 LEU A 5 4.362 -8.098 2.788 1.00 0.00 H new ATOM 0 HD12 LEU A 5 2.615 -8.224 3.101 1.00 0.00 H new ATOM 0 HD13 LEU A 5 3.348 -9.143 1.765 1.00 0.00 H new ATOM 0 HD21 LEU A 5 5.198 -6.806 0.834 1.00 0.00 H new ATOM 0 HD22 LEU A 5 4.238 -7.767 -0.316 1.00 0.00 H new ATOM 0 HD23 LEU A 5 4.056 -5.997 -0.265 1.00 0.00 H new ATOM 90 N ARG A 6 0.162 -4.827 -1.002 1.00 0.00 N ATOM 91 CA ARG A 6 0.212 -3.741 -1.966 1.00 0.00 C ATOM 92 C ARG A 6 -0.507 -2.507 -1.415 1.00 0.00 C ATOM 93 O ARG A 6 -0.270 -1.390 -1.873 1.00 0.00 O ATOM 94 CB ARG A 6 -0.437 -4.149 -3.290 1.00 0.00 C ATOM 95 CG ARG A 6 0.434 -3.733 -4.478 1.00 0.00 C ATOM 96 CD ARG A 6 1.678 -4.617 -4.582 1.00 0.00 C ATOM 97 NE ARG A 6 1.909 -5.002 -5.993 1.00 0.00 N ATOM 98 CZ ARG A 6 2.806 -5.930 -6.387 1.00 0.00 C ATOM 99 NH1 ARG A 6 3.567 -6.577 -5.477 1.00 0.00 N ATOM 100 NH2 ARG A 6 2.930 -6.196 -7.674 1.00 0.00 N ATOM 0 H ARG A 6 -0.498 -5.571 -1.231 1.00 0.00 H new ATOM 0 HA ARG A 6 1.261 -3.506 -2.145 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -0.590 -5.228 -3.307 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -1.420 -3.686 -3.375 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -0.144 -3.803 -5.399 1.00 0.00 H new ATOM 0 HG3 ARG A 6 0.733 -2.691 -4.367 1.00 0.00 H new ATOM 0 HD2 ARG A 6 2.546 -4.084 -4.195 1.00 0.00 H new ATOM 0 HD3 ARG A 6 1.552 -5.509 -3.969 1.00 0.00 H new ATOM 0 HE ARG A 6 1.355 -4.537 -6.712 1.00 0.00 H new ATOM 0 HH11 ARG A 6 3.466 -6.365 -4.484 1.00 0.00 H new ATOM 0 HH12 ARG A 6 4.243 -7.277 -5.783 1.00 0.00 H new ATOM 0 HH21 ARG A 6 2.352 -5.703 -8.355 1.00 0.00 H new ATOM 0 HH22 ARG A 6 3.604 -6.895 -7.988 1.00 0.00 H new ATOM 114 N HIS A 7 -1.369 -2.751 -0.439 1.00 0.00 N ATOM 115 CA HIS A 7 -2.124 -1.675 0.180 1.00 0.00 C ATOM 116 C HIS A 7 -1.212 -0.885 1.122 1.00 0.00 C ATOM 117 O HIS A 7 -1.487 0.273 1.431 1.00 0.00 O ATOM 118 CB HIS A 7 -3.371 -2.218 0.880 1.00 0.00 C ATOM 119 CG HIS A 7 -4.600 -2.254 0.003 1.00 0.00 C ATOM 120 ND1 HIS A 7 -5.244 -3.430 -0.338 1.00 0.00 N ATOM 121 CD2 HIS A 7 -5.296 -1.245 -0.596 1.00 0.00 C ATOM 122 CE1 HIS A 7 -6.279 -3.132 -1.109 1.00 0.00 C ATOM 123 NE2 HIS A 7 -6.310 -1.777 -1.269 1.00 0.00 N ATOM 0 H HIS A 7 -1.561 -3.679 -0.061 1.00 0.00 H new ATOM 0 HA HIS A 7 -2.480 -0.988 -0.587 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -3.164 -3.226 1.239 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -3.580 -1.604 1.756 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -5.062 -0.192 -0.534 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -6.976 -3.838 -1.536 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -6.998 -1.259 -1.815 1.00 0.00 H new ATOM 131 N ALA A 8 -0.145 -1.543 1.551 1.00 0.00 N ATOM 132 CA ALA A 8 0.808 -0.917 2.452 1.00 0.00 C ATOM 133 C ALA A 8 1.538 0.207 1.713 1.00 0.00 C ATOM 134 O ALA A 8 1.949 1.191 2.325 1.00 0.00 O ATOM 135 CB ALA A 8 1.767 -1.977 2.996 1.00 0.00 C ATOM 0 H ALA A 8 0.081 -2.503 1.291 1.00 0.00 H new ATOM 0 HA ALA A 8 0.296 -0.472 3.305 1.00 0.00 H new ATOM 0 HB1 ALA A 8 2.482 -1.508 3.672 1.00 0.00 H new ATOM 0 HB2 ALA A 8 1.202 -2.736 3.536 1.00 0.00 H new ATOM 0 HB3 ALA A 8 2.302 -2.443 2.168 1.00 0.00 H new ATOM 141 N PHE A 9 1.677 0.021 0.409 1.00 0.00 N ATOM 142 CA PHE A 9 2.350 1.007 -0.420 1.00 0.00 C ATOM 143 C PHE A 9 1.519 2.287 -0.533 1.00 0.00 C ATOM 144 O PHE A 9 2.056 3.357 -0.817 1.00 0.00 O ATOM 145 CB PHE A 9 2.506 0.390 -1.811 1.00 0.00 C ATOM 146 CG PHE A 9 3.922 0.498 -2.383 1.00 0.00 C ATOM 147 CD1 PHE A 9 4.854 -0.443 -2.073 1.00 0.00 C ATOM 148 CD2 PHE A 9 4.248 1.535 -3.201 1.00 0.00 C ATOM 149 CE1 PHE A 9 6.167 -0.343 -2.604 1.00 0.00 C ATOM 150 CE2 PHE A 9 5.561 1.634 -3.732 1.00 0.00 C ATOM 151 CZ PHE A 9 6.493 0.694 -3.423 1.00 0.00 C ATOM 0 H PHE A 9 1.335 -0.798 -0.094 1.00 0.00 H new ATOM 0 HA PHE A 9 3.313 1.268 0.020 1.00 0.00 H new ATOM 0 HB2 PHE A 9 2.223 -0.662 -1.765 1.00 0.00 H new ATOM 0 HB3 PHE A 9 1.811 0.878 -2.494 1.00 0.00 H new ATOM 0 HD1 PHE A 9 4.595 -1.266 -1.423 1.00 0.00 H new ATOM 0 HD2 PHE A 9 3.508 2.283 -3.446 1.00 0.00 H new ATOM 0 HE1 PHE A 9 6.907 -1.090 -2.358 1.00 0.00 H new ATOM 0 HE2 PHE A 9 5.820 2.457 -4.382 1.00 0.00 H new ATOM 0 HZ PHE A 9 7.492 0.770 -3.827 1.00 0.00 H new ATOM 161 N ARG A 10 0.223 2.135 -0.305 1.00 0.00 N ATOM 162 CA ARG A 10 -0.687 3.265 -0.379 1.00 0.00 C ATOM 163 C ARG A 10 -0.491 4.184 0.830 1.00 0.00 C ATOM 164 O ARG A 10 -0.807 5.372 0.769 1.00 0.00 O ATOM 165 CB ARG A 10 -2.143 2.798 -0.424 1.00 0.00 C ATOM 166 CG ARG A 10 -2.926 3.547 -1.503 1.00 0.00 C ATOM 167 CD ARG A 10 -2.570 3.028 -2.898 1.00 0.00 C ATOM 168 NE ARG A 10 -3.413 3.693 -3.916 1.00 0.00 N ATOM 169 CZ ARG A 10 -3.248 4.972 -4.319 1.00 0.00 C ATOM 170 NH1 ARG A 10 -2.267 5.735 -3.791 1.00 0.00 N ATOM 171 NH2 ARG A 10 -4.059 5.464 -5.236 1.00 0.00 N ATOM 0 H ARG A 10 -0.219 1.246 -0.069 1.00 0.00 H new ATOM 0 HA ARG A 10 -0.464 3.811 -1.296 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -2.179 1.727 -0.621 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -2.610 2.959 0.547 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -3.996 3.429 -1.329 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -2.709 4.613 -1.441 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -1.517 3.216 -3.107 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.716 1.949 -2.942 1.00 0.00 H new ATOM 0 HE ARG A 10 -4.166 3.152 -4.340 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -1.644 5.347 -3.083 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -2.149 6.700 -4.100 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -4.797 4.881 -5.630 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -3.948 6.428 -5.551 1.00 0.00 H new ATOM 185 N SER A 11 0.029 3.600 1.898 1.00 0.00 N ATOM 186 CA SER A 11 0.272 4.351 3.119 1.00 0.00 C ATOM 187 C SER A 11 1.513 5.231 2.954 1.00 0.00 C ATOM 188 O SER A 11 1.737 6.149 3.741 1.00 0.00 O ATOM 189 CB SER A 11 0.441 3.416 4.317 1.00 0.00 C ATOM 190 OG SER A 11 0.123 4.062 5.547 1.00 0.00 O ATOM 0 H SER A 11 0.289 2.615 1.944 1.00 0.00 H new ATOM 0 HA SER A 11 -0.594 4.986 3.307 1.00 0.00 H new ATOM 0 HB2 SER A 11 -0.200 2.544 4.189 1.00 0.00 H new ATOM 0 HB3 SER A 11 1.469 3.054 4.352 1.00 0.00 H new ATOM 0 HG SER A 11 0.242 3.432 6.288 1.00 0.00 H new ATOM 196 N MET A 12 2.287 4.920 1.924 1.00 0.00 N ATOM 197 CA MET A 12 3.500 5.671 1.645 1.00 0.00 C ATOM 198 C MET A 12 3.202 6.887 0.765 1.00 0.00 C ATOM 199 O MET A 12 4.039 7.776 0.625 1.00 0.00 O ATOM 200 CB MET A 12 4.511 4.765 0.941 1.00 0.00 C ATOM 201 CG MET A 12 5.774 4.591 1.786 1.00 0.00 C ATOM 202 SD MET A 12 6.997 3.663 0.874 1.00 0.00 S ATOM 203 CE MET A 12 8.362 4.813 0.928 1.00 0.00 C ATOM 0 H MET A 12 2.098 4.158 1.273 1.00 0.00 H new ATOM 0 HA MET A 12 3.913 6.023 2.590 1.00 0.00 H new ATOM 0 HB2 MET A 12 4.060 3.791 0.750 1.00 0.00 H new ATOM 0 HB3 MET A 12 4.773 5.191 -0.028 1.00 0.00 H new ATOM 0 HG2 MET A 12 6.176 5.567 2.060 1.00 0.00 H new ATOM 0 HG3 MET A 12 5.532 4.074 2.715 1.00 0.00 H new ATOM 0 HE1 MET A 12 9.216 4.389 0.401 1.00 0.00 H new ATOM 0 HE2 MET A 12 8.069 5.748 0.451 1.00 0.00 H new ATOM 0 HE3 MET A 12 8.635 5.005 1.966 1.00 0.00 H new ATOM 213 N PHE A 13 2.006 6.884 0.194 1.00 0.00 N ATOM 214 CA PHE A 13 1.587 7.976 -0.669 1.00 0.00 C ATOM 215 C PHE A 13 1.473 9.283 0.117 1.00 0.00 C ATOM 216 O PHE A 13 2.021 10.306 -0.290 1.00 0.00 O ATOM 217 CB PHE A 13 0.211 7.604 -1.223 1.00 0.00 C ATOM 218 CG PHE A 13 0.131 7.615 -2.751 1.00 0.00 C ATOM 219 CD1 PHE A 13 -0.180 8.764 -3.408 1.00 0.00 C ATOM 220 CD2 PHE A 13 0.372 6.474 -3.452 1.00 0.00 C ATOM 221 CE1 PHE A 13 -0.253 8.772 -4.827 1.00 0.00 C ATOM 222 CE2 PHE A 13 0.298 6.482 -4.869 1.00 0.00 C ATOM 223 CZ PHE A 13 -0.013 7.632 -5.527 1.00 0.00 C ATOM 0 H PHE A 13 1.314 6.144 0.312 1.00 0.00 H new ATOM 0 HA PHE A 13 2.318 8.125 -1.463 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -0.058 6.611 -0.863 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -0.529 8.299 -0.826 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -0.371 9.670 -2.852 1.00 0.00 H new ATOM 0 HD2 PHE A 13 0.620 5.562 -2.930 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -0.499 9.684 -5.350 1.00 0.00 H new ATOM 0 HE2 PHE A 13 0.488 5.576 -5.425 1.00 0.00 H new ATOM 0 HZ PHE A 13 -0.069 7.639 -6.606 1.00 0.00 H new ATOM 233 N PRO A 14 0.738 9.205 1.259 1.00 0.00 N ATOM 234 CA PRO A 14 0.544 10.370 2.106 1.00 0.00 C ATOM 235 C PRO A 14 1.811 10.685 2.902 1.00 0.00 C ATOM 236 O PRO A 14 2.008 11.818 3.339 1.00 0.00 O ATOM 237 CB PRO A 14 -0.642 10.020 2.990 1.00 0.00 C ATOM 238 CG PRO A 14 -0.774 8.507 2.931 1.00 0.00 C ATOM 239 CD PRO A 14 0.073 8.010 1.772 1.00 0.00 C ATOM 0 HA PRO A 14 0.344 11.277 1.536 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -0.479 10.358 4.013 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -1.551 10.505 2.634 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -0.441 8.058 3.867 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -1.816 8.220 2.793 1.00 0.00 H new ATOM 0 HD2 PRO A 14 0.797 7.265 2.102 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -0.542 7.539 1.005 1.00 0.00 H new ATOM 247 N SER A 15 2.638 9.664 3.067 1.00 0.00 N ATOM 248 CA SER A 15 3.881 9.819 3.803 1.00 0.00 C ATOM 249 C SER A 15 4.981 10.330 2.872 1.00 0.00 C ATOM 250 O SER A 15 5.944 10.948 3.323 1.00 0.00 O ATOM 251 CB SER A 15 4.306 8.498 4.450 1.00 0.00 C ATOM 252 OG SER A 15 5.550 8.615 5.136 1.00 0.00 O ATOM 0 H SER A 15 2.472 8.726 2.704 1.00 0.00 H new ATOM 0 HA SER A 15 3.719 10.547 4.598 1.00 0.00 H new ATOM 0 HB2 SER A 15 3.536 8.173 5.149 1.00 0.00 H new ATOM 0 HB3 SER A 15 4.386 7.728 3.683 1.00 0.00 H new ATOM 0 HG SER A 15 5.785 7.752 5.536 1.00 0.00 H new ATOM 258 N SER A 16 4.801 10.055 1.588 1.00 0.00 N ATOM 259 CA SER A 16 5.766 10.480 0.589 1.00 0.00 C ATOM 260 C SER A 16 5.664 11.991 0.373 1.00 0.00 C ATOM 261 O SER A 16 6.567 12.603 -0.196 1.00 0.00 O ATOM 262 CB SER A 16 5.553 9.740 -0.733 1.00 0.00 C ATOM 263 OG SER A 16 6.361 8.569 -0.825 1.00 0.00 O ATOM 0 H SER A 16 4.001 9.543 1.217 1.00 0.00 H new ATOM 0 HA SER A 16 6.764 10.237 0.953 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.503 9.464 -0.829 1.00 0.00 H new ATOM 0 HB3 SER A 16 5.785 10.407 -1.563 1.00 0.00 H new ATOM 0 HG SER A 16 5.911 7.825 -0.374 1.00 0.00 H new ATOM 269 N GLU A 17 4.557 12.551 0.840 1.00 0.00 N ATOM 270 CA GLU A 17 4.326 13.979 0.704 1.00 0.00 C ATOM 271 C GLU A 17 4.850 14.720 1.935 1.00 0.00 C ATOM 272 O GLU A 17 5.678 15.622 1.816 1.00 0.00 O ATOM 273 CB GLU A 17 2.842 14.274 0.476 1.00 0.00 C ATOM 274 CG GLU A 17 2.479 14.144 -1.004 1.00 0.00 C ATOM 275 CD GLU A 17 1.938 15.466 -1.554 1.00 0.00 C ATOM 276 OE1 GLU A 17 0.720 15.609 -1.739 1.00 0.00 O ATOM 277 OE2 GLU A 17 2.832 16.365 -1.790 1.00 0.00 O ATOM 0 H GLU A 17 3.811 12.041 1.313 1.00 0.00 H new ATOM 0 HA GLU A 17 4.872 14.335 -0.170 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.236 13.585 1.065 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.610 15.280 0.824 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.359 13.842 -1.573 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.732 13.360 -1.132 1.00 0.00 H new