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 5:sc= 0.00685 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot -160:sc= 0.0399 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.283 1.792 -3.780 1.00 0.00 N ATOM 2 CA CYS A 1 -1.499 2.348 -4.329 1.00 0.00 C ATOM 3 C CYS A 1 -2.421 1.204 -4.661 1.00 0.00 C ATOM 4 O CYS A 1 -2.715 0.949 -5.827 1.00 0.00 O ATOM 5 CB CYS A 1 -1.267 3.138 -5.651 1.00 0.00 C ATOM 6 SG CYS A 1 -0.359 4.709 -5.485 1.00 0.00 S ATOM 0 H3 CYS A 1 0.374 2.562 -3.541 1.00 0.00 H new ATOM 0 HA CYS A 1 -1.906 3.034 -3.586 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -0.723 2.497 -6.345 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.237 3.346 -6.103 1.00 0.00 H new ATOM 11 N VAL A 2 -2.927 0.504 -3.624 1.00 0.00 N ATOM 12 CA VAL A 2 -4.015 -0.441 -3.758 1.00 0.00 C ATOM 13 C VAL A 2 -4.929 -0.088 -2.617 1.00 0.00 C ATOM 14 O VAL A 2 -4.768 0.963 -1.998 1.00 0.00 O ATOM 15 CB VAL A 2 -3.604 -1.913 -3.726 1.00 0.00 C ATOM 16 CG1 VAL A 2 -2.881 -2.265 -5.042 1.00 0.00 C ATOM 17 CG2 VAL A 2 -2.717 -2.209 -2.502 1.00 0.00 C ATOM 0 H VAL A 2 -2.577 0.592 -2.670 1.00 0.00 H new ATOM 0 HA VAL A 2 -4.480 -0.356 -4.740 1.00 0.00 H new ATOM 0 HB VAL A 2 -4.494 -2.535 -3.635 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -2.585 -3.314 -5.025 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -3.551 -2.090 -5.883 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -1.995 -1.640 -5.149 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.438 -3.263 -2.501 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -1.817 -1.595 -2.548 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -3.267 -1.979 -1.590 1.00 0.00 H new ATOM 27 N TRP A 3 -5.929 -0.947 -2.312 1.00 0.00 N ATOM 28 CA TRP A 3 -6.778 -0.739 -1.173 1.00 0.00 C ATOM 29 C TRP A 3 -7.006 -2.085 -0.554 1.00 0.00 C ATOM 30 O TRP A 3 -7.090 -3.097 -1.250 1.00 0.00 O ATOM 31 CB TRP A 3 -8.120 -0.051 -1.526 1.00 0.00 C ATOM 32 CG TRP A 3 -8.892 0.448 -0.319 1.00 0.00 C ATOM 33 CD1 TRP A 3 -10.063 -0.021 0.202 1.00 0.00 C ATOM 34 CD2 TRP A 3 -8.442 1.495 0.558 1.00 0.00 C ATOM 35 NE1 TRP A 3 -10.388 0.672 1.347 1.00 0.00 N ATOM 36 CE2 TRP A 3 -9.401 1.608 1.589 1.00 0.00 C ATOM 37 CE3 TRP A 3 -7.311 2.311 0.535 1.00 0.00 C ATOM 38 CZ2 TRP A 3 -9.245 2.539 2.610 1.00 0.00 C ATOM 39 CZ3 TRP A 3 -7.153 3.244 1.569 1.00 0.00 C ATOM 40 CH2 TRP A 3 -8.106 3.357 2.590 1.00 0.00 C ATOM 0 H TRP A 3 -6.147 -1.783 -2.854 1.00 0.00 H new ATOM 0 HA TRP A 3 -6.290 -0.055 -0.478 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -7.922 0.790 -2.191 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -8.743 -0.754 -2.078 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -10.651 -0.821 -0.223 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -11.218 0.520 1.920 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -6.580 2.227 -0.255 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -9.980 2.630 3.396 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -6.284 3.885 1.579 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -7.961 4.086 3.374 1.00 0.00 H new ATOM 51 N GLY A 4 -7.088 -2.106 0.797 1.00 0.00 N ATOM 52 CA GLY A 4 -7.309 -3.298 1.573 1.00 0.00 C ATOM 53 C GLY A 4 -5.990 -3.948 1.852 1.00 0.00 C ATOM 54 O GLY A 4 -5.795 -5.122 1.541 1.00 0.00 O ATOM 0 H GLY A 4 -6.997 -1.265 1.367 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -7.812 -3.051 2.508 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -7.960 -3.984 1.032 1.00 0.00 H new ATOM 58 N GLY A 5 -5.050 -3.181 2.449 1.00 0.00 N ATOM 59 CA GLY A 5 -3.725 -3.651 2.739 1.00 0.00 C ATOM 60 C GLY A 5 -3.337 -3.148 4.088 1.00 0.00 C ATOM 61 O GLY A 5 -4.029 -2.329 4.690 1.00 0.00 O ATOM 0 H GLY A 5 -5.215 -2.216 2.735 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -3.695 -4.740 2.716 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -3.022 -3.297 1.985 1.00 0.00 H new ATOM 65 N ASP A 6 -2.195 -3.664 4.592 1.00 0.00 N ATOM 66 CA ASP A 6 -1.704 -3.409 5.924 1.00 0.00 C ATOM 67 C ASP A 6 -0.741 -2.251 5.875 1.00 0.00 C ATOM 68 O ASP A 6 -0.707 -1.426 6.786 1.00 0.00 O ATOM 69 CB ASP A 6 -0.978 -4.666 6.482 1.00 0.00 C ATOM 70 CG ASP A 6 -0.620 -4.522 7.965 1.00 0.00 C ATOM 71 OD1 ASP A 6 -1.562 -4.361 8.787 1.00 0.00 O ATOM 72 OD2 ASP A 6 0.595 -4.572 8.290 1.00 0.00 O ATOM 0 H ASP A 6 -1.588 -4.283 4.054 1.00 0.00 H new ATOM 0 HA ASP A 6 -2.543 -3.172 6.578 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -1.615 -5.540 6.348 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -0.069 -4.843 5.907 1.00 0.00 H new ATOM 77 N CYS A 7 0.077 -2.185 4.798 1.00 0.00 N ATOM 78 CA CYS A 7 1.201 -1.284 4.690 1.00 0.00 C ATOM 79 C CYS A 7 0.797 -0.194 3.732 1.00 0.00 C ATOM 80 O CYS A 7 -0.389 0.111 3.635 1.00 0.00 O ATOM 81 CB CYS A 7 2.516 -2.027 4.320 1.00 0.00 C ATOM 82 SG CYS A 7 2.318 -3.281 3.018 1.00 0.00 S ATOM 0 H CYS A 7 -0.046 -2.776 3.976 1.00 0.00 H new ATOM 0 HA CYS A 7 1.442 -0.830 5.651 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.255 -1.295 3.995 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.914 -2.507 5.214 1.00 0.00 H new ATOM 0 HG CYS A 7 1.104 -3.238 2.555 1.00 0.00 H new ATOM 87 N THR A 8 1.768 0.463 3.054 1.00 0.00 N ATOM 88 CA THR A 8 1.523 1.668 2.292 1.00 0.00 C ATOM 89 C THR A 8 2.333 1.531 1.032 1.00 0.00 C ATOM 90 O THR A 8 3.436 0.988 1.073 1.00 0.00 O ATOM 91 CB THR A 8 1.953 2.920 3.060 1.00 0.00 C ATOM 92 OG1 THR A 8 1.334 2.945 4.341 1.00 0.00 O ATOM 93 CG2 THR A 8 1.558 4.212 2.316 1.00 0.00 C ATOM 0 H THR A 8 2.740 0.155 3.033 1.00 0.00 H new ATOM 0 HA THR A 8 0.459 1.782 2.087 1.00 0.00 H new ATOM 0 HB THR A 8 3.038 2.878 3.154 1.00 0.00 H new ATOM 0 HG1 THR A 8 1.616 3.749 4.825 1.00 0.00 H new ATOM 0 HG21 THR A 8 1.881 5.078 2.894 1.00 0.00 H new ATOM 0 HG22 THR A 8 2.038 4.229 1.337 1.00 0.00 H new ATOM 0 HG23 THR A 8 0.476 4.243 2.190 1.00 0.00 H new ATOM 101 N ASP A 9 1.813 2.039 -0.125 1.00 0.00 N ATOM 102 CA ASP A 9 2.610 2.229 -1.322 1.00 0.00 C ATOM 103 C ASP A 9 3.191 3.613 -1.167 1.00 0.00 C ATOM 104 O ASP A 9 4.151 3.798 -0.419 1.00 0.00 O ATOM 105 CB ASP A 9 1.902 1.966 -2.708 1.00 0.00 C ATOM 106 CG ASP A 9 0.492 2.489 -2.916 1.00 0.00 C ATOM 107 OD1 ASP A 9 0.063 3.475 -2.323 1.00 0.00 O ATOM 0 H ASP A 9 0.837 2.318 -0.228 1.00 0.00 H new ATOM 0 HA ASP A 9 3.375 1.455 -1.384 1.00 0.00 H new ATOM 0 HB2 ASP A 9 2.532 2.394 -3.488 1.00 0.00 H new ATOM 0 HB3 ASP A 9 1.882 0.888 -2.870 1.00 0.00 H new ATOM 112 N PHE A 10 2.578 4.614 -1.824 1.00 0.00 N ATOM 113 CA PHE A 10 2.841 6.016 -1.645 1.00 0.00 C ATOM 114 C PHE A 10 1.872 6.495 -0.604 1.00 0.00 C ATOM 115 O PHE A 10 0.784 5.940 -0.447 1.00 0.00 O ATOM 116 CB PHE A 10 2.586 6.830 -2.934 1.00 0.00 C ATOM 117 CG PHE A 10 3.663 6.532 -3.939 1.00 0.00 C ATOM 118 CD1 PHE A 10 4.868 7.256 -3.925 1.00 0.00 C ATOM 119 CD2 PHE A 10 3.492 5.516 -4.897 1.00 0.00 C ATOM 120 CE1 PHE A 10 5.881 6.973 -4.850 1.00 0.00 C ATOM 121 CE2 PHE A 10 4.504 5.231 -5.822 1.00 0.00 C ATOM 122 CZ PHE A 10 5.699 5.961 -5.799 1.00 0.00 C ATOM 0 H PHE A 10 1.856 4.438 -2.522 1.00 0.00 H new ATOM 0 HA PHE A 10 3.886 6.152 -1.367 1.00 0.00 H new ATOM 0 HB2 PHE A 10 1.609 6.579 -3.347 1.00 0.00 H new ATOM 0 HB3 PHE A 10 2.572 7.896 -2.706 1.00 0.00 H new ATOM 0 HD1 PHE A 10 5.014 8.038 -3.194 1.00 0.00 H new ATOM 0 HD2 PHE A 10 2.572 4.951 -4.919 1.00 0.00 H new ATOM 0 HE1 PHE A 10 6.803 7.536 -4.831 1.00 0.00 H new ATOM 0 HE2 PHE A 10 4.363 4.449 -6.553 1.00 0.00 H new ATOM 0 HZ PHE A 10 6.479 5.743 -6.513 1.00 0.00 H new ATOM 132 N LEU A 11 2.269 7.549 0.147 1.00 0.00 N ATOM 133 CA LEU A 11 1.488 8.087 1.235 1.00 0.00 C ATOM 134 C LEU A 11 0.514 9.059 0.633 1.00 0.00 C ATOM 135 O LEU A 11 0.900 9.958 -0.113 1.00 0.00 O ATOM 136 CB LEU A 11 2.324 8.835 2.307 1.00 0.00 C ATOM 137 CG LEU A 11 3.132 7.929 3.276 1.00 0.00 C ATOM 138 CD1 LEU A 11 4.278 7.141 2.612 1.00 0.00 C ATOM 139 CD2 LEU A 11 3.671 8.760 4.457 1.00 0.00 C ATOM 0 H LEU A 11 3.151 8.039 -0.004 1.00 0.00 H new ATOM 0 HA LEU A 11 1.011 7.251 1.747 1.00 0.00 H new ATOM 0 HB2 LEU A 11 3.018 9.505 1.799 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.652 9.459 2.896 1.00 0.00 H new ATOM 0 HG LEU A 11 2.427 7.177 3.631 1.00 0.00 H new ATOM 0 HD11 LEU A 11 4.787 6.536 3.363 1.00 0.00 H new ATOM 0 HD12 LEU A 11 3.871 6.491 1.837 1.00 0.00 H new ATOM 0 HD13 LEU A 11 4.988 7.838 2.166 1.00 0.00 H new ATOM 0 HD21 LEU A 11 4.236 8.114 5.129 1.00 0.00 H new ATOM 0 HD22 LEU A 11 4.322 9.549 4.080 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.837 9.206 4.998 1.00 0.00 H new ATOM 151 N GLY A 12 -0.790 8.860 0.940 1.00 0.00 N ATOM 152 CA GLY A 12 -1.866 9.669 0.424 1.00 0.00 C ATOM 153 C GLY A 12 -2.563 8.950 -0.694 1.00 0.00 C ATOM 154 O GLY A 12 -3.698 9.287 -1.032 1.00 0.00 O ATOM 0 H GLY A 12 -1.105 8.117 1.564 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.576 9.894 1.220 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.476 10.622 0.066 1.00 0.00 H new ATOM 158 N CYS A 13 -1.891 7.942 -1.303 1.00 0.00 N ATOM 159 CA CYS A 13 -2.395 7.207 -2.436 1.00 0.00 C ATOM 160 C CYS A 13 -3.253 6.083 -1.923 1.00 0.00 C ATOM 161 O CYS A 13 -4.472 6.101 -2.086 1.00 0.00 O ATOM 162 CB CYS A 13 -1.245 6.648 -3.312 1.00 0.00 C ATOM 163 SG CYS A 13 -1.789 6.040 -4.938 1.00 0.00 S ATOM 0 H CYS A 13 -0.969 7.630 -0.997 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.979 7.878 -3.066 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.499 7.429 -3.458 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.755 5.835 -2.776 1.00 0.00 H new ATOM 168 N GLY A 14 -2.623 5.080 -1.274 1.00 0.00 N ATOM 169 CA GLY A 14 -3.355 3.958 -0.753 1.00 0.00 C ATOM 170 C GLY A 14 -2.400 3.100 0.005 1.00 0.00 C ATOM 171 O GLY A 14 -1.300 3.527 0.352 1.00 0.00 O ATOM 0 H GLY A 14 -1.617 5.045 -1.111 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -4.162 4.297 -0.103 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -3.815 3.393 -1.564 1.00 0.00 H new ATOM 175 N THR A 15 -2.816 1.844 0.286 1.00 0.00 N ATOM 176 CA THR A 15 -2.099 0.873 1.031 1.00 0.00 C ATOM 177 C THR A 15 -1.217 0.093 0.086 1.00 0.00 C ATOM 178 O THR A 15 -1.117 0.419 -1.094 1.00 0.00 O ATOM 179 CB THR A 15 -3.103 -0.039 1.710 1.00 0.00 C ATOM 180 OG1 THR A 15 -4.043 -0.589 0.793 1.00 0.00 O ATOM 181 CG2 THR A 15 -3.856 0.750 2.804 1.00 0.00 C ATOM 0 H THR A 15 -3.719 1.495 -0.036 1.00 0.00 H new ATOM 0 HA THR A 15 -1.470 1.340 1.789 1.00 0.00 H new ATOM 0 HB THR A 15 -2.548 -0.868 2.148 1.00 0.00 H new ATOM 0 HG1 THR A 15 -4.835 -0.896 1.281 1.00 0.00 H new ATOM 0 HG21 THR A 15 -4.578 0.096 3.293 1.00 0.00 H new ATOM 0 HG22 THR A 15 -3.144 1.120 3.542 1.00 0.00 H new ATOM 0 HG23 THR A 15 -4.379 1.592 2.351 1.00 0.00 H new ATOM 189 N ALA A 16 -0.558 -0.968 0.595 1.00 0.00 N ATOM 190 CA ALA A 16 0.160 -1.907 -0.224 1.00 0.00 C ATOM 191 C ALA A 16 -0.143 -3.256 0.342 1.00 0.00 C ATOM 192 O ALA A 16 -0.544 -3.387 1.497 1.00 0.00 O ATOM 193 CB ALA A 16 1.682 -1.689 -0.257 1.00 0.00 C ATOM 0 H ALA A 16 -0.522 -1.179 1.592 1.00 0.00 H new ATOM 0 HA ALA A 16 -0.161 -1.786 -1.259 1.00 0.00 H new ATOM 0 HB1 ALA A 16 2.143 -2.441 -0.898 1.00 0.00 H new ATOM 0 HB2 ALA A 16 1.899 -0.695 -0.649 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.084 -1.776 0.752 1.00 0.00 H new