USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 90 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 NoAdj-H: A 1 CYS H1 : A 1 CYS N : A 9 ASP CG :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 9 ASP CG :(NH2R) USER MOD Single : A 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 CYS SG : rot 180:sc= -0.457 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot -150:sc= 0.0429 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.523 1.937 -3.825 1.00 0.00 N ATOM 2 CA CYS A 1 -1.713 2.576 -4.344 1.00 0.00 C ATOM 3 C CYS A 1 -2.690 1.495 -4.727 1.00 0.00 C ATOM 4 O CYS A 1 -3.070 1.367 -5.892 1.00 0.00 O ATOM 5 CB CYS A 1 -1.447 3.419 -5.627 1.00 0.00 C ATOM 6 SG CYS A 1 -0.478 4.943 -5.392 1.00 0.00 S ATOM 0 H3 CYS A 1 0.170 2.663 -3.552 1.00 0.00 H new ATOM 0 HA CYS A 1 -2.085 3.244 -3.567 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -0.928 2.790 -6.350 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.407 3.687 -6.068 1.00 0.00 H new ATOM 11 N VAL A 2 -3.143 0.700 -3.737 1.00 0.00 N ATOM 12 CA VAL A 2 -4.257 -0.210 -3.888 1.00 0.00 C ATOM 13 C VAL A 2 -5.090 0.054 -2.664 1.00 0.00 C ATOM 14 O VAL A 2 -4.838 1.020 -1.945 1.00 0.00 O ATOM 15 CB VAL A 2 -3.873 -1.686 -4.008 1.00 0.00 C ATOM 16 CG1 VAL A 2 -3.239 -1.924 -5.395 1.00 0.00 C ATOM 17 CG2 VAL A 2 -2.917 -2.101 -2.875 1.00 0.00 C ATOM 0 H VAL A 2 -2.729 0.684 -2.805 1.00 0.00 H new ATOM 0 HA VAL A 2 -4.780 -0.031 -4.828 1.00 0.00 H new ATOM 0 HB VAL A 2 -4.765 -2.304 -3.912 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -2.961 -2.973 -5.493 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -3.957 -1.665 -6.173 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -2.350 -1.302 -5.500 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.660 -3.155 -2.984 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -2.010 -1.499 -2.925 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -3.404 -1.944 -1.912 1.00 0.00 H new ATOM 27 N TRP A 3 -6.120 -0.783 -2.403 1.00 0.00 N ATOM 28 CA TRP A 3 -6.910 -0.651 -1.212 1.00 0.00 C ATOM 29 C TRP A 3 -7.144 -2.036 -0.688 1.00 0.00 C ATOM 30 O TRP A 3 -7.226 -2.998 -1.450 1.00 0.00 O ATOM 31 CB TRP A 3 -8.248 0.096 -1.444 1.00 0.00 C ATOM 32 CG TRP A 3 -8.932 0.538 -0.165 1.00 0.00 C ATOM 33 CD1 TRP A 3 -10.082 0.066 0.400 1.00 0.00 C ATOM 34 CD2 TRP A 3 -8.400 1.517 0.747 1.00 0.00 C ATOM 35 NE1 TRP A 3 -10.314 0.691 1.603 1.00 0.00 N ATOM 36 CE2 TRP A 3 -9.288 1.583 1.841 1.00 0.00 C ATOM 37 CE3 TRP A 3 -7.250 2.304 0.703 1.00 0.00 C ATOM 38 CZ2 TRP A 3 -9.043 2.442 2.909 1.00 0.00 C ATOM 39 CZ3 TRP A 3 -6.998 3.162 1.781 1.00 0.00 C ATOM 40 CH2 TRP A 3 -7.883 3.232 2.869 1.00 0.00 C ATOM 0 H TRP A 3 -6.403 -1.548 -3.016 1.00 0.00 H new ATOM 0 HA TRP A 3 -6.372 -0.038 -0.489 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -8.062 0.971 -2.066 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -8.924 -0.553 -2.001 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -10.718 -0.690 -0.036 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -11.111 0.523 2.217 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -6.574 2.254 -0.137 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -9.726 2.499 3.744 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -6.111 3.778 1.775 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -7.668 3.903 3.687 1.00 0.00 H new ATOM 51 N GLY A 4 -7.231 -2.150 0.658 1.00 0.00 N ATOM 52 CA GLY A 4 -7.439 -3.395 1.353 1.00 0.00 C ATOM 53 C GLY A 4 -6.117 -4.066 1.560 1.00 0.00 C ATOM 54 O GLY A 4 -5.972 -5.255 1.279 1.00 0.00 O ATOM 0 H GLY A 4 -7.154 -1.348 1.284 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -7.923 -3.214 2.313 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -8.103 -4.041 0.778 1.00 0.00 H new ATOM 58 N GLY A 5 -5.121 -3.297 2.055 1.00 0.00 N ATOM 59 CA GLY A 5 -3.773 -3.765 2.232 1.00 0.00 C ATOM 60 C GLY A 5 -3.319 -3.496 3.627 1.00 0.00 C ATOM 61 O GLY A 5 -3.993 -2.828 4.410 1.00 0.00 O ATOM 0 H GLY A 5 -5.256 -2.327 2.339 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -3.720 -4.833 2.023 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -3.111 -3.268 1.523 1.00 0.00 H new ATOM 65 N ASP A 6 -2.134 -4.055 3.951 1.00 0.00 N ATOM 66 CA ASP A 6 -1.560 -4.067 5.272 1.00 0.00 C ATOM 67 C ASP A 6 -0.642 -2.890 5.440 1.00 0.00 C ATOM 68 O ASP A 6 -0.603 -2.283 6.509 1.00 0.00 O ATOM 69 CB ASP A 6 -0.715 -5.344 5.515 1.00 0.00 C ATOM 70 CG ASP A 6 -1.595 -6.585 5.361 1.00 0.00 C ATOM 71 OD1 ASP A 6 -2.549 -6.741 6.169 1.00 0.00 O ATOM 72 OD2 ASP A 6 -1.327 -7.390 4.429 1.00 0.00 O ATOM 0 H ASP A 6 -1.546 -4.522 3.260 1.00 0.00 H new ATOM 0 HA ASP A 6 -2.388 -4.032 5.980 1.00 0.00 H new ATOM 0 HB2 ASP A 6 0.113 -5.384 4.807 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -0.279 -5.318 6.514 1.00 0.00 H new ATOM 77 N CYS A 7 0.132 -2.558 4.378 1.00 0.00 N ATOM 78 CA CYS A 7 1.200 -1.588 4.437 1.00 0.00 C ATOM 79 C CYS A 7 0.785 -0.424 3.576 1.00 0.00 C ATOM 80 O CYS A 7 -0.393 -0.075 3.562 1.00 0.00 O ATOM 81 CB CYS A 7 2.586 -2.188 4.064 1.00 0.00 C ATOM 82 SG CYS A 7 2.629 -3.098 2.487 1.00 0.00 S ATOM 0 H CYS A 7 0.013 -2.974 3.454 1.00 0.00 H new ATOM 0 HA CYS A 7 1.349 -1.246 5.461 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.316 -1.379 4.020 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.902 -2.859 4.863 1.00 0.00 H new ATOM 0 HG CYS A 7 3.830 -3.550 2.279 1.00 0.00 H new ATOM 87 N THR A 8 1.745 0.237 2.882 1.00 0.00 N ATOM 88 CA THR A 8 1.508 1.481 2.184 1.00 0.00 C ATOM 89 C THR A 8 2.256 1.378 0.881 1.00 0.00 C ATOM 90 O THR A 8 3.341 0.799 0.848 1.00 0.00 O ATOM 91 CB THR A 8 1.998 2.690 2.981 1.00 0.00 C ATOM 92 OG1 THR A 8 1.466 2.658 4.300 1.00 0.00 O ATOM 93 CG2 THR A 8 1.562 4.014 2.324 1.00 0.00 C ATOM 0 H THR A 8 2.705 -0.098 2.803 1.00 0.00 H new ATOM 0 HA THR A 8 0.439 1.631 2.033 1.00 0.00 H new ATOM 0 HB THR A 8 3.087 2.639 3.004 1.00 0.00 H new ATOM 0 HG1 THR A 8 1.788 3.436 4.801 1.00 0.00 H new ATOM 0 HG21 THR A 8 1.928 4.852 2.917 1.00 0.00 H new ATOM 0 HG22 THR A 8 1.976 4.074 1.317 1.00 0.00 H new ATOM 0 HG23 THR A 8 0.474 4.053 2.272 1.00 0.00 H new ATOM 101 N ASP A 9 1.705 1.959 -0.228 1.00 0.00 N ATOM 102 CA ASP A 9 2.462 2.182 -1.444 1.00 0.00 C ATOM 103 C ASP A 9 3.092 3.539 -1.258 1.00 0.00 C ATOM 104 O ASP A 9 4.076 3.669 -0.530 1.00 0.00 O ATOM 105 CB ASP A 9 1.699 1.999 -2.817 1.00 0.00 C ATOM 106 CG ASP A 9 0.300 2.574 -2.957 1.00 0.00 C ATOM 107 OD1 ASP A 9 -0.072 3.556 -2.323 1.00 0.00 O ATOM 0 H ASP A 9 0.736 2.273 -0.278 1.00 0.00 H new ATOM 0 HA ASP A 9 3.200 1.389 -1.562 1.00 0.00 H new ATOM 0 HB2 ASP A 9 2.317 2.439 -3.600 1.00 0.00 H new ATOM 0 HB3 ASP A 9 1.639 0.930 -3.022 1.00 0.00 H new ATOM 112 N PHE A 10 2.501 4.579 -1.877 1.00 0.00 N ATOM 113 CA PHE A 10 2.867 5.962 -1.750 1.00 0.00 C ATOM 114 C PHE A 10 2.037 6.544 -0.644 1.00 0.00 C ATOM 115 O PHE A 10 0.985 6.009 -0.288 1.00 0.00 O ATOM 116 CB PHE A 10 2.561 6.756 -3.040 1.00 0.00 C ATOM 117 CG PHE A 10 3.572 6.415 -4.100 1.00 0.00 C ATOM 118 CD1 PHE A 10 3.356 5.340 -4.982 1.00 0.00 C ATOM 119 CD2 PHE A 10 4.760 7.157 -4.212 1.00 0.00 C ATOM 120 CE1 PHE A 10 4.306 5.018 -5.960 1.00 0.00 C ATOM 121 CE2 PHE A 10 5.712 6.838 -5.188 1.00 0.00 C ATOM 122 CZ PHE A 10 5.485 5.768 -6.063 1.00 0.00 C ATOM 0 H PHE A 10 1.713 4.445 -2.510 1.00 0.00 H new ATOM 0 HA PHE A 10 3.937 6.027 -1.552 1.00 0.00 H new ATOM 0 HB2 PHE A 10 1.557 6.521 -3.393 1.00 0.00 H new ATOM 0 HB3 PHE A 10 2.584 7.826 -2.833 1.00 0.00 H new ATOM 0 HD1 PHE A 10 2.450 4.758 -4.904 1.00 0.00 H new ATOM 0 HD2 PHE A 10 4.941 7.982 -3.538 1.00 0.00 H new ATOM 0 HE1 PHE A 10 4.130 4.193 -6.634 1.00 0.00 H new ATOM 0 HE2 PHE A 10 6.621 7.417 -5.266 1.00 0.00 H new ATOM 0 HZ PHE A 10 6.218 5.521 -6.817 1.00 0.00 H new ATOM 132 N LEU A 11 2.518 7.671 -0.069 1.00 0.00 N ATOM 133 CA LEU A 11 1.900 8.319 1.061 1.00 0.00 C ATOM 134 C LEU A 11 0.778 9.186 0.564 1.00 0.00 C ATOM 135 O LEU A 11 0.981 10.053 -0.286 1.00 0.00 O ATOM 136 CB LEU A 11 2.881 9.218 1.853 1.00 0.00 C ATOM 137 CG LEU A 11 4.137 8.488 2.389 1.00 0.00 C ATOM 138 CD1 LEU A 11 5.112 9.488 3.044 1.00 0.00 C ATOM 139 CD2 LEU A 11 3.799 7.339 3.359 1.00 0.00 C ATOM 0 H LEU A 11 3.359 8.145 -0.398 1.00 0.00 H new ATOM 0 HA LEU A 11 1.550 7.533 1.730 1.00 0.00 H new ATOM 0 HB2 LEU A 11 3.201 10.038 1.210 1.00 0.00 H new ATOM 0 HB3 LEU A 11 2.348 9.661 2.694 1.00 0.00 H new ATOM 0 HG LEU A 11 4.623 8.032 1.526 1.00 0.00 H new ATOM 0 HD11 LEU A 11 5.987 8.954 3.414 1.00 0.00 H new ATOM 0 HD12 LEU A 11 5.423 10.228 2.307 1.00 0.00 H new ATOM 0 HD13 LEU A 11 4.615 9.989 3.875 1.00 0.00 H new ATOM 0 HD21 LEU A 11 4.721 6.867 3.699 1.00 0.00 H new ATOM 0 HD22 LEU A 11 3.256 7.735 4.217 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.181 6.601 2.848 1.00 0.00 H new ATOM 151 N GLY A 12 -0.446 8.938 1.087 1.00 0.00 N ATOM 152 CA GLY A 12 -1.628 9.698 0.752 1.00 0.00 C ATOM 153 C GLY A 12 -2.370 9.080 -0.399 1.00 0.00 C ATOM 154 O GLY A 12 -3.461 9.534 -0.741 1.00 0.00 O ATOM 0 H GLY A 12 -0.620 8.191 1.760 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.284 9.755 1.621 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.345 10.720 0.498 1.00 0.00 H new ATOM 158 N CYS A 13 -1.791 8.031 -1.030 1.00 0.00 N ATOM 159 CA CYS A 13 -2.349 7.381 -2.189 1.00 0.00 C ATOM 160 C CYS A 13 -3.244 6.275 -1.701 1.00 0.00 C ATOM 161 O CYS A 13 -4.466 6.361 -1.811 1.00 0.00 O ATOM 162 CB CYS A 13 -1.243 6.813 -3.113 1.00 0.00 C ATOM 163 SG CYS A 13 -1.850 6.295 -4.749 1.00 0.00 S ATOM 0 H CYS A 13 -0.908 7.623 -0.725 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.911 8.104 -2.780 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.469 7.569 -3.245 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.775 5.960 -2.622 1.00 0.00 H new ATOM 168 N GLY A 14 -2.640 5.212 -1.130 1.00 0.00 N ATOM 169 CA GLY A 14 -3.399 4.107 -0.617 1.00 0.00 C ATOM 170 C GLY A 14 -2.450 3.191 0.075 1.00 0.00 C ATOM 171 O GLY A 14 -1.317 3.561 0.377 1.00 0.00 O ATOM 0 H GLY A 14 -1.630 5.118 -1.024 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -4.166 4.457 0.074 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -3.912 3.587 -1.426 1.00 0.00 H new ATOM 175 N THR A 15 -2.905 1.946 0.345 1.00 0.00 N ATOM 176 CA THR A 15 -2.178 0.920 0.998 1.00 0.00 C ATOM 177 C THR A 15 -1.409 0.142 -0.041 1.00 0.00 C ATOM 178 O THR A 15 -1.489 0.426 -1.233 1.00 0.00 O ATOM 179 CB THR A 15 -3.160 0.012 1.715 1.00 0.00 C ATOM 180 OG1 THR A 15 -4.213 -0.428 0.866 1.00 0.00 O ATOM 181 CG2 THR A 15 -3.757 0.756 2.928 1.00 0.00 C ATOM 0 H THR A 15 -3.846 1.650 0.084 1.00 0.00 H new ATOM 0 HA THR A 15 -1.481 1.338 1.724 1.00 0.00 H new ATOM 0 HB THR A 15 -2.610 -0.871 2.040 1.00 0.00 H new ATOM 0 HG1 THR A 15 -5.022 -0.578 1.399 1.00 0.00 H new ATOM 0 HG21 THR A 15 -4.462 0.104 3.443 1.00 0.00 H new ATOM 0 HG22 THR A 15 -2.957 1.037 3.612 1.00 0.00 H new ATOM 0 HG23 THR A 15 -4.274 1.653 2.586 1.00 0.00 H new ATOM 189 N ALA A 16 -0.646 -0.874 0.406 1.00 0.00 N ATOM 190 CA ALA A 16 -0.078 -1.871 -0.459 1.00 0.00 C ATOM 191 C ALA A 16 -0.306 -3.155 0.262 1.00 0.00 C ATOM 192 O ALA A 16 -0.583 -3.161 1.458 1.00 0.00 O ATOM 193 CB ALA A 16 1.422 -1.688 -0.748 1.00 0.00 C ATOM 0 H ALA A 16 -0.417 -1.008 1.391 1.00 0.00 H new ATOM 0 HA ALA A 16 -0.545 -1.817 -1.442 1.00 0.00 H new ATOM 0 HB1 ALA A 16 1.765 -2.485 -1.408 1.00 0.00 H new ATOM 0 HB2 ALA A 16 1.585 -0.723 -1.228 1.00 0.00 H new ATOM 0 HB3 ALA A 16 1.980 -1.726 0.187 1.00 0.00 H new