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 -8:sc= -0.44 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot -150:sc= 0.0446 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.729 1.989 -3.795 1.00 0.00 N ATOM 2 CA CYS A 1 -2.035 2.577 -3.935 1.00 0.00 C ATOM 3 C CYS A 1 -2.992 1.526 -4.409 1.00 0.00 C ATOM 4 O CYS A 1 -3.404 1.507 -5.569 1.00 0.00 O ATOM 5 CB CYS A 1 -2.046 3.806 -4.885 1.00 0.00 C ATOM 6 SG CYS A 1 -3.467 4.901 -4.589 1.00 0.00 S ATOM 0 H3 CYS A 1 -0.057 2.711 -3.466 1.00 0.00 H new ATOM 0 HA CYS A 1 -2.343 2.952 -2.959 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -1.123 4.371 -4.754 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.066 3.462 -5.919 1.00 0.00 H new ATOM 11 N VAL A 2 -3.377 0.627 -3.480 1.00 0.00 N ATOM 12 CA VAL A 2 -4.446 -0.325 -3.671 1.00 0.00 C ATOM 13 C VAL A 2 -5.349 -0.121 -2.485 1.00 0.00 C ATOM 14 O VAL A 2 -5.152 0.805 -1.698 1.00 0.00 O ATOM 15 CB VAL A 2 -3.982 -1.776 -3.773 1.00 0.00 C ATOM 16 CG1 VAL A 2 -3.213 -1.959 -5.098 1.00 0.00 C ATOM 17 CG2 VAL A 2 -3.114 -2.160 -2.558 1.00 0.00 C ATOM 0 H VAL A 2 -2.933 0.556 -2.564 1.00 0.00 H new ATOM 0 HA VAL A 2 -4.942 -0.151 -4.626 1.00 0.00 H new ATOM 0 HB VAL A 2 -4.846 -2.441 -3.769 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -2.876 -2.992 -5.183 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -3.869 -1.721 -5.935 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -2.350 -1.293 -5.113 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.795 -3.198 -2.652 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -2.238 -1.513 -2.518 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -3.695 -2.041 -1.644 1.00 0.00 H new ATOM 27 N TRP A 3 -6.384 -0.982 -2.345 1.00 0.00 N ATOM 28 CA TRP A 3 -7.285 -0.965 -1.225 1.00 0.00 C ATOM 29 C TRP A 3 -7.155 -2.306 -0.563 1.00 0.00 C ATOM 30 O TRP A 3 -7.065 -3.335 -1.231 1.00 0.00 O ATOM 31 CB TRP A 3 -8.761 -0.738 -1.649 1.00 0.00 C ATOM 32 CG TRP A 3 -9.757 -0.677 -0.500 1.00 0.00 C ATOM 33 CD1 TRP A 3 -9.872 0.271 0.477 1.00 0.00 C ATOM 34 CD2 TRP A 3 -10.723 -1.699 -0.192 1.00 0.00 C ATOM 35 NE1 TRP A 3 -10.864 -0.075 1.366 1.00 0.00 N ATOM 36 CE2 TRP A 3 -11.398 -1.286 0.978 1.00 0.00 C ATOM 37 CE3 TRP A 3 -11.033 -2.904 -0.816 1.00 0.00 C ATOM 38 CZ2 TRP A 3 -12.402 -2.071 1.537 1.00 0.00 C ATOM 39 CZ3 TRP A 3 -12.043 -3.696 -0.249 1.00 0.00 C ATOM 40 CH2 TRP A 3 -12.717 -3.285 0.910 1.00 0.00 C ATOM 0 H TRP A 3 -6.599 -1.708 -3.029 1.00 0.00 H new ATOM 0 HA TRP A 3 -7.027 -0.140 -0.561 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -8.822 0.193 -2.213 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -9.057 -1.541 -2.325 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -9.270 1.165 0.542 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -11.155 0.472 2.176 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -10.513 -3.219 -1.708 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -12.924 -1.754 2.428 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -12.305 -4.636 -0.712 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -13.491 -3.913 1.326 1.00 0.00 H new ATOM 51 N GLY A 4 -7.154 -2.300 0.790 1.00 0.00 N ATOM 52 CA GLY A 4 -7.183 -3.490 1.601 1.00 0.00 C ATOM 53 C GLY A 4 -5.816 -4.091 1.685 1.00 0.00 C ATOM 54 O GLY A 4 -5.617 -5.241 1.298 1.00 0.00 O ATOM 0 H GLY A 4 -7.132 -1.440 1.337 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -7.544 -3.249 2.601 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -7.880 -4.212 1.176 1.00 0.00 H new ATOM 58 N GLY A 5 -4.842 -3.309 2.203 1.00 0.00 N ATOM 59 CA GLY A 5 -3.472 -3.728 2.322 1.00 0.00 C ATOM 60 C GLY A 5 -3.000 -3.351 3.685 1.00 0.00 C ATOM 61 O GLY A 5 -3.689 -2.659 4.434 1.00 0.00 O ATOM 0 H GLY A 5 -5.011 -2.364 2.547 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -3.387 -4.804 2.172 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -2.858 -3.250 1.559 1.00 0.00 H new ATOM 65 N ASP A 6 -1.786 -3.827 4.036 1.00 0.00 N ATOM 66 CA ASP A 6 -1.215 -3.695 5.351 1.00 0.00 C ATOM 67 C ASP A 6 -0.367 -2.450 5.399 1.00 0.00 C ATOM 68 O ASP A 6 -0.416 -1.707 6.379 1.00 0.00 O ATOM 69 CB ASP A 6 -0.353 -4.942 5.701 1.00 0.00 C ATOM 70 CG ASP A 6 0.134 -4.928 7.155 1.00 0.00 C ATOM 71 OD1 ASP A 6 -0.733 -4.943 8.070 1.00 0.00 O ATOM 72 OD2 ASP A 6 1.375 -4.902 7.364 1.00 0.00 O ATOM 0 H ASP A 6 -1.179 -4.322 3.382 1.00 0.00 H new ATOM 0 HA ASP A 6 -2.019 -3.620 6.084 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -0.938 -5.845 5.525 1.00 0.00 H new ATOM 0 HB3 ASP A 6 0.507 -4.984 5.033 1.00 0.00 H new ATOM 77 N CYS A 7 0.446 -2.210 4.343 1.00 0.00 N ATOM 78 CA CYS A 7 1.492 -1.214 4.357 1.00 0.00 C ATOM 79 C CYS A 7 1.045 -0.057 3.502 1.00 0.00 C ATOM 80 O CYS A 7 -0.102 0.369 3.615 1.00 0.00 O ATOM 81 CB CYS A 7 2.883 -1.786 3.965 1.00 0.00 C ATOM 82 SG CYS A 7 2.892 -2.756 2.424 1.00 0.00 S ATOM 0 H CYS A 7 0.377 -2.717 3.461 1.00 0.00 H new ATOM 0 HA CYS A 7 1.647 -0.858 5.376 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.586 -0.960 3.864 1.00 0.00 H new ATOM 0 HB3 CYS A 7 3.246 -2.415 4.778 1.00 0.00 H new ATOM 0 HG CYS A 7 1.670 -2.940 2.020 1.00 0.00 H new ATOM 87 N THR A 8 1.952 0.510 2.669 1.00 0.00 N ATOM 88 CA THR A 8 1.722 1.743 1.955 1.00 0.00 C ATOM 89 C THR A 8 2.411 1.574 0.627 1.00 0.00 C ATOM 90 O THR A 8 3.489 0.984 0.567 1.00 0.00 O ATOM 91 CB THR A 8 2.306 2.948 2.697 1.00 0.00 C ATOM 92 OG1 THR A 8 1.778 3.018 4.016 1.00 0.00 O ATOM 93 CG2 THR A 8 1.979 4.274 1.984 1.00 0.00 C ATOM 0 H THR A 8 2.869 0.101 2.487 1.00 0.00 H new ATOM 0 HA THR A 8 0.654 1.935 1.851 1.00 0.00 H new ATOM 0 HB THR A 8 3.387 2.810 2.720 1.00 0.00 H new ATOM 0 HG1 THR A 8 2.160 3.792 4.481 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.411 5.104 2.543 1.00 0.00 H new ATOM 0 HG22 THR A 8 2.396 4.258 0.977 1.00 0.00 H new ATOM 0 HG23 THR A 8 0.898 4.399 1.927 1.00 0.00 H new ATOM 101 N ASP A 9 1.809 2.104 -0.476 1.00 0.00 N ATOM 102 CA ASP A 9 2.481 2.260 -1.752 1.00 0.00 C ATOM 103 C ASP A 9 3.122 3.630 -1.679 1.00 0.00 C ATOM 104 O ASP A 9 4.162 3.791 -1.045 1.00 0.00 O ATOM 105 CB ASP A 9 1.599 2.020 -3.038 1.00 0.00 C ATOM 106 CG ASP A 9 0.208 2.623 -3.051 1.00 0.00 C ATOM 107 OD1 ASP A 9 -0.098 3.575 -2.335 1.00 0.00 O ATOM 0 H ASP A 9 0.842 2.429 -0.481 1.00 0.00 H new ATOM 0 HA ASP A 9 3.217 1.468 -1.891 1.00 0.00 H new ATOM 0 HB2 ASP A 9 2.144 2.410 -3.898 1.00 0.00 H new ATOM 0 HB3 ASP A 9 1.501 0.944 -3.184 1.00 0.00 H new ATOM 112 N PHE A 10 2.464 4.644 -2.276 1.00 0.00 N ATOM 113 CA PHE A 10 2.739 6.046 -2.113 1.00 0.00 C ATOM 114 C PHE A 10 1.942 6.489 -0.920 1.00 0.00 C ATOM 115 O PHE A 10 0.837 5.998 -0.687 1.00 0.00 O ATOM 116 CB PHE A 10 2.245 6.887 -3.313 1.00 0.00 C ATOM 117 CG PHE A 10 2.995 6.491 -4.555 1.00 0.00 C ATOM 118 CD1 PHE A 10 4.309 6.940 -4.766 1.00 0.00 C ATOM 119 CD2 PHE A 10 2.398 5.655 -5.516 1.00 0.00 C ATOM 120 CE1 PHE A 10 5.016 6.560 -5.915 1.00 0.00 C ATOM 121 CE2 PHE A 10 3.102 5.273 -6.663 1.00 0.00 C ATOM 122 CZ PHE A 10 4.412 5.726 -6.863 1.00 0.00 C ATOM 0 H PHE A 10 1.688 4.474 -2.916 1.00 0.00 H new ATOM 0 HA PHE A 10 3.815 6.187 -2.015 1.00 0.00 H new ATOM 0 HB2 PHE A 10 1.175 6.736 -3.459 1.00 0.00 H new ATOM 0 HB3 PHE A 10 2.392 7.948 -3.111 1.00 0.00 H new ATOM 0 HD1 PHE A 10 4.779 7.583 -4.037 1.00 0.00 H new ATOM 0 HD2 PHE A 10 1.387 5.305 -5.367 1.00 0.00 H new ATOM 0 HE1 PHE A 10 6.026 6.910 -6.069 1.00 0.00 H new ATOM 0 HE2 PHE A 10 2.635 4.629 -7.394 1.00 0.00 H new ATOM 0 HZ PHE A 10 4.956 5.432 -7.748 1.00 0.00 H new ATOM 132 N LEU A 11 2.501 7.433 -0.128 1.00 0.00 N ATOM 133 CA LEU A 11 1.874 7.909 1.081 1.00 0.00 C ATOM 134 C LEU A 11 0.886 8.976 0.707 1.00 0.00 C ATOM 135 O LEU A 11 1.234 9.951 0.043 1.00 0.00 O ATOM 136 CB LEU A 11 2.901 8.473 2.093 1.00 0.00 C ATOM 137 CG LEU A 11 2.325 8.906 3.465 1.00 0.00 C ATOM 138 CD1 LEU A 11 1.664 7.741 4.230 1.00 0.00 C ATOM 139 CD2 LEU A 11 3.412 9.579 4.325 1.00 0.00 C ATOM 0 H LEU A 11 3.399 7.873 -0.328 1.00 0.00 H new ATOM 0 HA LEU A 11 1.378 7.070 1.569 1.00 0.00 H new ATOM 0 HB2 LEU A 11 3.668 7.717 2.264 1.00 0.00 H new ATOM 0 HB3 LEU A 11 3.396 9.332 1.640 1.00 0.00 H new ATOM 0 HG LEU A 11 1.538 9.632 3.260 1.00 0.00 H new ATOM 0 HD11 LEU A 11 1.279 8.104 5.183 1.00 0.00 H new ATOM 0 HD12 LEU A 11 0.844 7.336 3.638 1.00 0.00 H new ATOM 0 HD13 LEU A 11 2.402 6.959 4.411 1.00 0.00 H new ATOM 0 HD21 LEU A 11 2.986 9.875 5.284 1.00 0.00 H new ATOM 0 HD22 LEU A 11 4.230 8.878 4.492 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.790 10.461 3.808 1.00 0.00 H new ATOM 151 N GLY A 12 -0.388 8.775 1.119 1.00 0.00 N ATOM 152 CA GLY A 12 -1.475 9.676 0.829 1.00 0.00 C ATOM 153 C GLY A 12 -2.419 9.024 -0.135 1.00 0.00 C ATOM 154 O GLY A 12 -3.610 9.333 -0.140 1.00 0.00 O ATOM 0 H GLY A 12 -0.670 7.964 1.669 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.000 9.938 1.748 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.090 10.604 0.406 1.00 0.00 H new ATOM 158 N CYS A 13 -1.902 8.110 -0.994 1.00 0.00 N ATOM 159 CA CYS A 13 -2.662 7.482 -2.047 1.00 0.00 C ATOM 160 C CYS A 13 -3.400 6.302 -1.470 1.00 0.00 C ATOM 161 O CYS A 13 -4.629 6.311 -1.415 1.00 0.00 O ATOM 162 CB CYS A 13 -1.761 7.061 -3.241 1.00 0.00 C ATOM 163 SG CYS A 13 -2.660 6.752 -4.801 1.00 0.00 S ATOM 0 H CYS A 13 -0.931 7.800 -0.955 1.00 0.00 H new ATOM 0 HA CYS A 13 -3.378 8.200 -2.447 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.020 7.842 -3.413 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.215 6.158 -2.967 1.00 0.00 H new ATOM 168 N GLY A 14 -2.669 5.259 -1.014 1.00 0.00 N ATOM 169 CA GLY A 14 -3.328 4.102 -0.462 1.00 0.00 C ATOM 170 C GLY A 14 -2.314 3.176 0.128 1.00 0.00 C ATOM 171 O GLY A 14 -1.177 3.563 0.397 1.00 0.00 O ATOM 0 H GLY A 14 -1.650 5.214 -1.025 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -4.042 4.409 0.302 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -3.894 3.589 -1.239 1.00 0.00 H new ATOM 175 N THR A 15 -2.735 1.911 0.362 1.00 0.00 N ATOM 176 CA THR A 15 -1.995 0.876 0.994 1.00 0.00 C ATOM 177 C THR A 15 -1.226 0.099 -0.048 1.00 0.00 C ATOM 178 O THR A 15 -1.238 0.452 -1.223 1.00 0.00 O ATOM 179 CB THR A 15 -2.971 -0.030 1.722 1.00 0.00 C ATOM 180 OG1 THR A 15 -4.039 -0.466 0.884 1.00 0.00 O ATOM 181 CG2 THR A 15 -3.549 0.716 2.944 1.00 0.00 C ATOM 0 H THR A 15 -3.666 1.601 0.083 1.00 0.00 H new ATOM 0 HA THR A 15 -1.283 1.292 1.706 1.00 0.00 H new ATOM 0 HB THR A 15 -2.421 -0.917 2.038 1.00 0.00 H new ATOM 0 HG1 THR A 15 -4.841 -0.615 1.427 1.00 0.00 H new ATOM 0 HG21 THR A 15 -4.250 0.067 3.468 1.00 0.00 H new ATOM 0 HG22 THR A 15 -2.738 0.994 3.618 1.00 0.00 H new ATOM 0 HG23 THR A 15 -4.067 1.615 2.610 1.00 0.00 H new ATOM 189 N ALA A 16 -0.538 -0.989 0.365 1.00 0.00 N ATOM 190 CA ALA A 16 0.073 -1.910 -0.560 1.00 0.00 C ATOM 191 C ALA A 16 -0.080 -3.277 0.021 1.00 0.00 C ATOM 192 O ALA A 16 -0.198 -3.448 1.234 1.00 0.00 O ATOM 193 CB ALA A 16 1.558 -1.632 -0.852 1.00 0.00 C ATOM 0 H ALA A 16 -0.403 -1.233 1.346 1.00 0.00 H new ATOM 0 HA ALA A 16 -0.428 -1.801 -1.522 1.00 0.00 H new ATOM 0 HB1 ALA A 16 1.935 -2.373 -1.557 1.00 0.00 H new ATOM 0 HB2 ALA A 16 1.664 -0.636 -1.281 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.128 -1.690 0.075 1.00 0.00 H new