USER MOD reduce.3.24.130724 H: found=0, std=0, add=122, rem=0, adj=2 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 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot -87:sc= 1.14 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ -139:sc= -0.0285 (180deg=-0.675) USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 54 N LYS A 4 0.996 -7.030 1.015 1.00 41.40 N ATOM 55 CA LYS A 4 0.924 -7.693 2.311 1.00 22.33 C ATOM 56 C LYS A 4 0.117 -8.984 2.218 1.00 54.12 C ATOM 57 O LYS A 4 -0.671 -9.301 3.110 1.00 72.32 O ATOM 58 CB LYS A 4 0.297 -6.761 3.350 1.00 23.15 C ATOM 59 CG LYS A 4 -0.727 -5.803 2.768 1.00 15.14 C ATOM 60 CD LYS A 4 -1.216 -4.809 3.809 1.00 32.41 C ATOM 61 CE LYS A 4 -2.716 -4.926 4.030 1.00 35.51 C ATOM 62 NZ LYS A 4 -3.476 -3.935 3.219 1.00 63.24 N ATOM 0 HA LYS A 4 1.939 -7.941 2.620 1.00 22.33 H new ATOM 0 HB2 LYS A 4 -0.179 -7.362 4.125 1.00 23.15 H new ATOM 0 HB3 LYS A 4 1.087 -6.186 3.833 1.00 23.15 H new ATOM 0 HG2 LYS A 4 -0.287 -5.265 1.928 1.00 15.14 H new ATOM 0 HG3 LYS A 4 -1.573 -6.367 2.377 1.00 15.14 H new ATOM 0 HD2 LYS A 4 -0.694 -4.980 4.750 1.00 32.41 H new ATOM 0 HD3 LYS A 4 -0.972 -3.796 3.489 1.00 32.41 H new ATOM 0 HE2 LYS A 4 -3.043 -5.933 3.772 1.00 35.51 H new ATOM 0 HE3 LYS A 4 -2.940 -4.778 5.087 1.00 35.51 H new ATOM 0 HZ1 LYS A 4 -4.494 -4.048 3.398 1.00 63.24 H new ATOM 0 HZ2 LYS A 4 -3.182 -2.973 3.482 1.00 63.24 H new ATOM 0 HZ3 LYS A 4 -3.283 -4.092 2.209 1.00 63.24 H new ATOM 76 N LEU A 5 0.318 -9.725 1.134 1.00 61.11 N ATOM 77 CA LEU A 5 -0.391 -10.983 0.925 1.00 65.03 C ATOM 78 C LEU A 5 -0.415 -11.814 2.204 1.00 42.41 C ATOM 79 O LEU A 5 -1.409 -12.472 2.511 1.00 53.55 O ATOM 80 CB LEU A 5 0.268 -11.781 -0.202 1.00 52.43 C ATOM 81 CG LEU A 5 -0.633 -12.142 -1.384 1.00 32.33 C ATOM 82 CD1 LEU A 5 0.175 -12.213 -2.670 1.00 25.23 C ATOM 83 CD2 LEU A 5 -1.346 -13.462 -1.126 1.00 51.23 C ATOM 0 H LEU A 5 0.966 -9.477 0.386 1.00 61.11 H new ATOM 0 HA LEU A 5 -1.418 -10.750 0.645 1.00 65.03 H new ATOM 0 HB2 LEU A 5 1.115 -11.208 -0.578 1.00 52.43 H new ATOM 0 HB3 LEU A 5 0.669 -12.703 0.219 1.00 52.43 H new ATOM 0 HG LEU A 5 -1.385 -11.361 -1.495 1.00 32.33 H new ATOM 0 HD11 LEU A 5 -0.483 -12.471 -3.500 1.00 25.23 H new ATOM 0 HD12 LEU A 5 0.639 -11.245 -2.862 1.00 25.23 H new ATOM 0 HD13 LEU A 5 0.950 -12.973 -2.571 1.00 25.23 H new ATOM 0 HD21 LEU A 5 -1.983 -13.704 -1.977 1.00 51.23 H new ATOM 0 HD22 LEU A 5 -0.609 -14.253 -0.988 1.00 51.23 H new ATOM 0 HD23 LEU A 5 -1.958 -13.376 -0.228 1.00 51.23 H new ATOM 95 N PHE A 6 0.686 -11.777 2.948 1.00 15.21 N ATOM 96 CA PHE A 6 0.790 -12.525 4.195 1.00 22.13 C ATOM 97 C PHE A 6 1.115 -11.596 5.361 1.00 13.14 C ATOM 98 O PHE A 6 1.080 -12.004 6.522 1.00 11.40 O ATOM 99 CB PHE A 6 1.865 -13.608 4.077 1.00 41.53 C ATOM 100 CG PHE A 6 1.537 -14.863 4.832 1.00 22.44 C ATOM 101 CD1 PHE A 6 2.202 -15.174 6.008 1.00 60.24 C ATOM 102 CD2 PHE A 6 0.564 -15.734 4.367 1.00 3.52 C ATOM 103 CE1 PHE A 6 1.902 -16.329 6.706 1.00 44.12 C ATOM 104 CE2 PHE A 6 0.260 -16.889 5.061 1.00 22.33 C ATOM 105 CZ PHE A 6 0.931 -17.188 6.231 1.00 31.12 C ATOM 0 H PHE A 6 1.518 -11.237 2.709 1.00 15.21 H new ATOM 0 HA PHE A 6 -0.173 -12.998 4.387 1.00 22.13 H new ATOM 0 HB2 PHE A 6 2.008 -13.854 3.025 1.00 41.53 H new ATOM 0 HB3 PHE A 6 2.812 -13.210 4.443 1.00 41.53 H new ATOM 0 HD1 PHE A 6 2.963 -14.506 6.383 1.00 60.24 H new ATOM 0 HD2 PHE A 6 0.038 -15.507 3.452 1.00 3.52 H new ATOM 0 HE1 PHE A 6 2.426 -16.559 7.622 1.00 44.12 H new ATOM 0 HE2 PHE A 6 -0.502 -17.558 4.689 1.00 22.33 H new ATOM 0 HZ PHE A 6 0.696 -18.092 6.773 1.00 31.12 H new ATOM 115 N ALA A 7 1.431 -10.345 5.043 1.00 12.11 N ATOM 116 CA ALA A 7 1.760 -9.357 6.063 1.00 22.10 C ATOM 117 C ALA A 7 0.517 -8.933 6.838 1.00 24.13 C ATOM 118 O ALA A 7 0.599 -8.565 8.010 1.00 24.24 O ATOM 119 CB ALA A 7 2.428 -8.146 5.429 1.00 53.14 C ATOM 0 H ALA A 7 1.466 -9.992 4.087 1.00 12.11 H new ATOM 0 HA ALA A 7 2.456 -9.815 6.766 1.00 22.10 H new ATOM 0 HB1 ALA A 7 2.668 -7.416 6.202 1.00 53.14 H new ATOM 0 HB2 ALA A 7 3.344 -8.457 4.927 1.00 53.14 H new ATOM 0 HB3 ALA A 7 1.751 -7.696 4.703 1.00 53.14 H new ATOM 125 N LYS A 8 -0.634 -8.986 6.177 1.00 64.04 N ATOM 126 CA LYS A 8 -1.895 -8.608 6.803 1.00 22.10 C ATOM 127 C LYS A 8 -2.527 -9.800 7.515 1.00 55.24 C ATOM 128 O LYS A 8 -3.184 -9.642 8.544 1.00 34.31 O ATOM 129 CB LYS A 8 -2.863 -8.054 5.755 1.00 45.20 C ATOM 130 CG LYS A 8 -3.147 -9.020 4.618 1.00 21.33 C ATOM 131 CD LYS A 8 -4.638 -9.261 4.450 1.00 2.45 C ATOM 132 CE LYS A 8 -5.022 -9.375 2.983 1.00 14.43 C ATOM 133 NZ LYS A 8 -4.590 -10.673 2.396 1.00 41.22 N ATOM 0 H LYS A 8 -0.720 -9.288 5.206 1.00 64.04 H new ATOM 0 HA LYS A 8 -1.688 -7.834 7.542 1.00 22.10 H new ATOM 0 HB2 LYS A 8 -3.803 -7.793 6.242 1.00 45.20 H new ATOM 0 HB3 LYS A 8 -2.451 -7.133 5.343 1.00 45.20 H new ATOM 0 HG2 LYS A 8 -2.735 -8.623 3.690 1.00 21.33 H new ATOM 0 HG3 LYS A 8 -2.644 -9.968 4.810 1.00 21.33 H new ATOM 0 HD2 LYS A 8 -4.921 -10.174 4.973 1.00 2.45 H new ATOM 0 HD3 LYS A 8 -5.194 -8.444 4.910 1.00 2.45 H new ATOM 0 HE2 LYS A 8 -6.102 -9.272 2.881 1.00 14.43 H new ATOM 0 HE3 LYS A 8 -4.570 -8.555 2.424 1.00 14.43 H new ATOM 0 HZ1 LYS A 8 -4.870 -10.712 1.395 1.00 41.22 H new ATOM 0 HZ2 LYS A 8 -3.556 -10.760 2.470 1.00 41.22 H new ATOM 0 HZ3 LYS A 8 -5.041 -11.455 2.912 1.00 41.22 H new ATOM 147 N ILE A 9 -2.324 -10.990 6.960 1.00 30.15 N ATOM 148 CA ILE A 9 -2.873 -12.208 7.544 1.00 3.24 C ATOM 149 C ILE A 9 -2.117 -12.600 8.810 1.00 40.34 C ATOM 150 O ILE A 9 -2.668 -13.248 9.700 1.00 64.41 O ATOM 151 CB ILE A 9 -2.826 -13.381 6.548 1.00 45.14 C ATOM 152 CG1 ILE A 9 -1.440 -14.031 6.557 1.00 54.14 C ATOM 153 CG2 ILE A 9 -3.183 -12.902 5.149 1.00 43.25 C ATOM 154 CD1 ILE A 9 -1.317 -15.177 7.536 1.00 11.01 C ATOM 0 H ILE A 9 -1.784 -11.137 6.107 1.00 30.15 H new ATOM 0 HA ILE A 9 -3.912 -11.997 7.795 1.00 3.24 H new ATOM 0 HB ILE A 9 -3.559 -14.128 6.853 1.00 45.14 H new ATOM 0 HG12 ILE A 9 -1.211 -14.394 5.555 1.00 54.14 H new ATOM 0 HG13 ILE A 9 -0.694 -13.274 6.800 1.00 54.14 H new ATOM 0 HG21 ILE A 9 -3.145 -13.743 4.456 1.00 43.25 H new ATOM 0 HG22 ILE A 9 -4.188 -12.481 5.154 1.00 43.25 H new ATOM 0 HG23 ILE A 9 -2.471 -12.139 4.833 1.00 43.25 H new ATOM 0 HD11 ILE A 9 -0.309 -15.590 7.488 1.00 11.01 H new ATOM 0 HD12 ILE A 9 -1.514 -14.816 8.545 1.00 11.01 H new ATOM 0 HD13 ILE A 9 -2.039 -15.953 7.281 1.00 11.01 H new ATOM 166 N THR A 10 -0.851 -12.200 8.884 1.00 12.12 N ATOM 167 CA THR A 10 -0.019 -12.508 10.040 1.00 32.23 C ATOM 168 C THR A 10 -0.215 -11.480 11.149 1.00 72.14 C ATOM 169 O THR A 10 0.012 -10.286 10.950 1.00 20.50 O ATOM 170 CB THR A 10 1.473 -12.559 9.661 1.00 31.42 C ATOM 171 OG1 THR A 10 1.827 -11.394 8.908 1.00 61.22 O ATOM 172 CG2 THR A 10 1.782 -13.808 8.849 1.00 4.01 C ATOM 0 H THR A 10 -0.380 -11.662 8.157 1.00 12.12 H new ATOM 0 HA THR A 10 -0.329 -13.489 10.399 1.00 32.23 H new ATOM 0 HB THR A 10 2.058 -12.588 10.580 1.00 31.42 H new ATOM 0 HG1 THR A 10 1.655 -11.555 7.957 1.00 61.22 H new ATOM 0 HG21 THR A 10 2.841 -13.823 8.593 1.00 4.01 H new ATOM 0 HG22 THR A 10 1.539 -14.693 9.436 1.00 4.01 H new ATOM 0 HG23 THR A 10 1.188 -13.804 7.935 1.00 4.01 H new ATOM 180 N LYS A 11 -0.638 -11.950 12.317 1.00 20.23 N ATOM 181 CA LYS A 11 -0.863 -11.072 13.459 1.00 31.35 C ATOM 182 C LYS A 11 0.028 -11.467 14.633 1.00 33.10 C ATOM 183 O LYS A 11 -0.212 -11.064 15.771 1.00 12.03 O ATOM 184 CB LYS A 11 -2.333 -11.119 13.883 1.00 40.01 C ATOM 185 CG LYS A 11 -2.917 -12.521 13.900 1.00 61.03 C ATOM 186 CD LYS A 11 -2.370 -13.339 15.058 1.00 51.12 C ATOM 187 CE LYS A 11 -3.482 -14.058 15.806 1.00 20.11 C ATOM 188 NZ LYS A 11 -3.817 -15.366 15.178 1.00 20.35 N ATOM 0 H LYS A 11 -0.832 -12.935 12.498 1.00 20.23 H new ATOM 0 HA LYS A 11 -0.610 -10.055 13.159 1.00 31.35 H new ATOM 0 HB2 LYS A 11 -2.430 -10.682 14.877 1.00 40.01 H new ATOM 0 HB3 LYS A 11 -2.918 -10.499 13.204 1.00 40.01 H new ATOM 0 HG2 LYS A 11 -4.003 -12.463 13.975 1.00 61.03 H new ATOM 0 HG3 LYS A 11 -2.689 -13.022 12.959 1.00 61.03 H new ATOM 0 HD2 LYS A 11 -1.652 -14.068 14.683 1.00 51.12 H new ATOM 0 HD3 LYS A 11 -1.832 -12.685 15.744 1.00 51.12 H new ATOM 0 HE2 LYS A 11 -3.179 -14.219 16.841 1.00 20.11 H new ATOM 0 HE3 LYS A 11 -4.371 -13.428 15.829 1.00 20.11 H new ATOM 0 HZ1 LYS A 11 -4.579 -15.825 15.717 1.00 20.35 H new ATOM 0 HZ2 LYS A 11 -4.131 -15.211 14.199 1.00 20.35 H new ATOM 0 HZ3 LYS A 11 -2.976 -15.977 15.179 1.00 20.35 H new ATOM 202 N LYS A 12 1.058 -12.257 14.349 1.00 52.34 N ATOM 203 CA LYS A 12 1.987 -12.704 15.379 1.00 30.23 C ATOM 204 C LYS A 12 3.303 -11.937 15.296 1.00 73.01 C ATOM 205 O LYS A 12 3.606 -11.111 16.156 1.00 72.21 O ATOM 206 CB LYS A 12 2.250 -14.205 15.241 1.00 60.41 C ATOM 207 CG LYS A 12 1.251 -14.918 14.345 1.00 3.14 C ATOM 208 CD LYS A 12 1.302 -16.424 14.542 1.00 55.23 C ATOM 209 CE LYS A 12 0.464 -16.859 15.735 1.00 50.34 C ATOM 210 NZ LYS A 12 1.299 -17.083 16.947 1.00 44.33 N ATOM 0 H LYS A 12 1.270 -12.601 13.413 1.00 52.34 H new ATOM 0 HA LYS A 12 1.534 -12.508 16.351 1.00 30.23 H new ATOM 0 HB2 LYS A 12 3.254 -14.354 14.843 1.00 60.41 H new ATOM 0 HB3 LYS A 12 2.228 -14.662 16.231 1.00 60.41 H new ATOM 0 HG2 LYS A 12 0.245 -14.556 14.559 1.00 3.14 H new ATOM 0 HG3 LYS A 12 1.461 -14.679 13.302 1.00 3.14 H new ATOM 0 HD2 LYS A 12 0.942 -16.922 13.642 1.00 55.23 H new ATOM 0 HD3 LYS A 12 2.335 -16.738 14.688 1.00 55.23 H new ATOM 0 HE2 LYS A 12 -0.288 -16.099 15.947 1.00 50.34 H new ATOM 0 HE3 LYS A 12 -0.071 -17.776 15.488 1.00 50.34 H new ATOM 0 HZ1 LYS A 12 0.968 -17.934 17.444 1.00 44.33 H new ATOM 0 HZ2 LYS A 12 2.292 -17.211 16.666 1.00 44.33 H new ATOM 0 HZ3 LYS A 12 1.221 -16.261 17.579 1.00 44.33 H new ATOM 224 N ASN A 13 4.080 -12.215 14.254 1.00 74.01 N ATOM 225 CA ASN A 13 5.363 -11.550 14.058 1.00 14.22 C ATOM 226 C ASN A 13 5.175 -10.045 13.890 1.00 62.12 C ATOM 227 O ASN A 13 6.117 -9.270 14.054 1.00 72.12 O ATOM 228 CB ASN A 13 6.078 -12.126 12.835 1.00 71.14 C ATOM 229 CG ASN A 13 7.346 -12.872 13.204 1.00 53.21 C ATOM 230 OD1 ASN A 13 7.305 -13.868 13.927 1.00 42.44 O ATOM 231 ND2 ASN A 13 8.480 -12.391 12.708 1.00 22.51 N ATOM 0 H ASN A 13 3.843 -12.896 13.533 1.00 74.01 H new ATOM 0 HA ASN A 13 5.974 -11.725 14.943 1.00 14.22 H new ATOM 0 HB2 ASN A 13 5.403 -12.800 12.308 1.00 71.14 H new ATOM 0 HB3 ASN A 13 6.323 -11.317 12.146 1.00 71.14 H new ATOM 0 HD21 ASN A 13 9.365 -12.850 12.922 1.00 22.51 H new ATOM 0 HD22 ASN A 13 8.466 -11.563 12.113 1.00 22.51 H new ATOM 238 N MET A 14 3.953 -9.640 13.562 1.00 53.30 N ATOM 239 CA MET A 14 3.641 -8.228 13.373 1.00 3.43 C ATOM 240 C MET A 14 3.930 -7.433 14.643 1.00 41.22 C ATOM 241 O MET A 14 4.652 -6.437 14.612 1.00 43.12 O ATOM 242 CB MET A 14 2.175 -8.056 12.973 1.00 52.23 C ATOM 243 CG MET A 14 1.838 -6.656 12.486 1.00 13.20 C ATOM 244 SD MET A 14 1.441 -6.608 10.728 1.00 64.33 S ATOM 245 CE MET A 14 3.028 -6.148 10.035 1.00 11.03 C ATOM 0 H MET A 14 3.163 -10.269 13.422 1.00 53.30 H new ATOM 0 HA MET A 14 4.275 -7.846 12.573 1.00 3.43 H new ATOM 0 HB2 MET A 14 1.935 -8.773 12.188 1.00 52.23 H new ATOM 0 HB3 MET A 14 1.543 -8.296 13.828 1.00 52.23 H new ATOM 0 HG2 MET A 14 0.992 -6.271 13.056 1.00 13.20 H new ATOM 0 HG3 MET A 14 2.682 -5.995 12.682 1.00 13.20 H new ATOM 0 HE1 MET A 14 2.945 -6.077 8.950 1.00 11.03 H new ATOM 0 HE2 MET A 14 3.336 -5.183 10.439 1.00 11.03 H new ATOM 0 HE3 MET A 14 3.771 -6.903 10.294 1.00 11.03 H new ATOM 255 N ALA A 15 3.361 -7.880 15.758 1.00 41.54 N ATOM 256 CA ALA A 15 3.559 -7.211 17.037 1.00 3.35 C ATOM 257 C ALA A 15 4.941 -7.515 17.608 1.00 54.54 C ATOM 258 O ALA A 15 5.296 -7.039 18.686 1.00 5.13 O ATOM 259 CB ALA A 15 2.477 -7.625 18.023 1.00 74.21 C ATOM 0 H ALA A 15 2.759 -8.703 15.801 1.00 41.54 H new ATOM 0 HA ALA A 15 3.491 -6.136 16.870 1.00 3.35 H new ATOM 0 HB1 ALA A 15 2.638 -7.117 18.974 1.00 74.21 H new ATOM 0 HB2 ALA A 15 1.499 -7.351 17.626 1.00 74.21 H new ATOM 0 HB3 ALA A 15 2.518 -8.703 18.176 1.00 74.21 H new ATOM 265 N HIS A 16 5.715 -8.310 16.877 1.00 24.20 N ATOM 266 CA HIS A 16 7.059 -8.678 17.311 1.00 54.42 C ATOM 267 C HIS A 16 8.114 -7.909 16.521 1.00 72.33 C ATOM 268 O HIS A 16 9.271 -7.822 16.934 1.00 55.01 O ATOM 269 CB HIS A 16 7.277 -10.182 17.146 1.00 12.04 C ATOM 270 CG HIS A 16 7.445 -10.908 18.445 1.00 24.24 C ATOM 271 ND1 HIS A 16 6.403 -11.525 19.104 1.00 74.13 N ATOM 272 CD2 HIS A 16 8.545 -11.116 19.208 1.00 54.45 C ATOM 273 CE1 HIS A 16 6.853 -12.079 20.215 1.00 33.03 C ATOM 274 NE2 HIS A 16 8.150 -11.845 20.302 1.00 72.43 N ATOM 0 H HIS A 16 5.436 -8.712 15.982 1.00 24.20 H new ATOM 0 HA HIS A 16 7.158 -8.418 18.365 1.00 54.42 H new ATOM 0 HB2 HIS A 16 6.429 -10.607 16.609 1.00 12.04 H new ATOM 0 HB3 HIS A 16 8.161 -10.347 16.530 1.00 12.04 H new ATOM 0 HD2 HIS A 16 9.546 -10.772 18.995 1.00 54.45 H new ATOM 0 HE1 HIS A 16 6.261 -12.630 20.931 1.00 33.03 H new ATOM 0 HE2 HIS A 16 8.759 -12.155 21.059 1.00 72.43 H new