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 66:sc= 0.334 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot -160:sc= 0.0202 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.622 2.089 -3.880 1.00 0.00 N ATOM 2 CA CYS A 1 -1.894 2.611 -4.321 1.00 0.00 C ATOM 3 C CYS A 1 -2.793 1.439 -4.613 1.00 0.00 C ATOM 4 O CYS A 1 -3.170 1.208 -5.763 1.00 0.00 O ATOM 5 CB CYS A 1 -1.796 3.443 -5.633 1.00 0.00 C ATOM 6 SG CYS A 1 -0.931 5.042 -5.503 1.00 0.00 S ATOM 0 H3 CYS A 1 0.023 2.877 -3.670 1.00 0.00 H new ATOM 0 HA CYS A 1 -2.268 3.264 -3.532 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -1.290 2.839 -6.386 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.806 3.628 -5.999 1.00 0.00 H new ATOM 11 N VAL A 2 -3.179 0.678 -3.566 1.00 0.00 N ATOM 12 CA VAL A 2 -4.209 -0.334 -3.664 1.00 0.00 C ATOM 13 C VAL A 2 -5.066 -0.098 -2.449 1.00 0.00 C ATOM 14 O VAL A 2 -4.938 0.939 -1.795 1.00 0.00 O ATOM 15 CB VAL A 2 -3.698 -1.775 -3.728 1.00 0.00 C ATOM 16 CG1 VAL A 2 -3.046 -2.019 -5.104 1.00 0.00 C ATOM 17 CG2 VAL A 2 -2.707 -2.059 -2.583 1.00 0.00 C ATOM 0 H VAL A 2 -2.773 0.762 -2.634 1.00 0.00 H new ATOM 0 HA VAL A 2 -4.748 -0.237 -4.606 1.00 0.00 H new ATOM 0 HB VAL A 2 -4.536 -2.461 -3.605 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -2.680 -3.044 -5.156 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -3.784 -1.857 -5.890 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -2.213 -1.329 -5.240 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.358 -3.090 -2.651 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -1.856 -1.382 -2.662 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -3.204 -1.906 -1.625 1.00 0.00 H new ATOM 27 N TRP A 3 -5.980 -1.039 -2.122 1.00 0.00 N ATOM 28 CA TRP A 3 -6.766 -0.947 -0.923 1.00 0.00 C ATOM 29 C TRP A 3 -6.844 -2.335 -0.361 1.00 0.00 C ATOM 30 O TRP A 3 -6.905 -3.317 -1.098 1.00 0.00 O ATOM 31 CB TRP A 3 -8.181 -0.363 -1.161 1.00 0.00 C ATOM 32 CG TRP A 3 -8.926 -0.001 0.110 1.00 0.00 C ATOM 33 CD1 TRP A 3 -10.034 -0.586 0.650 1.00 0.00 C ATOM 34 CD2 TRP A 3 -8.513 1.026 1.030 1.00 0.00 C ATOM 35 NE1 TRP A 3 -10.354 0.013 1.848 1.00 0.00 N ATOM 36 CE2 TRP A 3 -9.429 1.005 2.105 1.00 0.00 C ATOM 37 CE3 TRP A 3 -7.450 1.926 1.008 1.00 0.00 C ATOM 38 CZ2 TRP A 3 -9.295 1.885 3.174 1.00 0.00 C ATOM 39 CZ3 TRP A 3 -7.312 2.808 2.089 1.00 0.00 C ATOM 40 CH2 TRP A 3 -8.222 2.789 3.156 1.00 0.00 C ATOM 0 H TRP A 3 -6.174 -1.864 -2.689 1.00 0.00 H new ATOM 0 HA TRP A 3 -6.292 -0.253 -0.228 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -8.094 0.527 -1.784 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -8.772 -1.088 -1.721 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -10.582 -1.402 0.202 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -11.143 -0.235 2.446 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -6.753 1.944 0.183 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -9.997 1.873 3.995 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -6.493 3.512 2.100 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -8.095 3.480 3.976 1.00 0.00 H new ATOM 51 N GLY A 4 -6.818 -2.425 0.991 1.00 0.00 N ATOM 52 CA GLY A 4 -6.869 -3.668 1.718 1.00 0.00 C ATOM 53 C GLY A 4 -5.482 -4.220 1.827 1.00 0.00 C ATOM 54 O GLY A 4 -5.239 -5.368 1.462 1.00 0.00 O ATOM 0 H GLY A 4 -6.760 -1.606 1.597 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -7.291 -3.508 2.710 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -7.519 -4.378 1.206 1.00 0.00 H new ATOM 58 N GLY A 5 -4.544 -3.392 2.339 1.00 0.00 N ATOM 59 CA GLY A 5 -3.150 -3.737 2.434 1.00 0.00 C ATOM 60 C GLY A 5 -2.661 -3.313 3.778 1.00 0.00 C ATOM 61 O GLY A 5 -3.347 -2.605 4.517 1.00 0.00 O ATOM 0 H GLY A 5 -4.759 -2.461 2.695 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -3.013 -4.810 2.300 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -2.580 -3.242 1.648 1.00 0.00 H new ATOM 65 N ASP A 6 -1.441 -3.775 4.123 1.00 0.00 N ATOM 66 CA ASP A 6 -0.872 -3.659 5.443 1.00 0.00 C ATOM 67 C ASP A 6 -0.030 -2.416 5.573 1.00 0.00 C ATOM 68 O ASP A 6 0.006 -1.818 6.647 1.00 0.00 O ATOM 69 CB ASP A 6 -0.078 -4.932 5.872 1.00 0.00 C ATOM 70 CG ASP A 6 1.133 -5.280 4.993 1.00 0.00 C ATOM 71 OD1 ASP A 6 0.966 -5.420 3.752 1.00 0.00 O ATOM 72 OD2 ASP A 6 2.243 -5.433 5.568 1.00 0.00 O ATOM 0 H ASP A 6 -0.825 -4.247 3.461 1.00 0.00 H new ATOM 0 HA ASP A 6 -1.711 -3.570 6.134 1.00 0.00 H new ATOM 0 HB2 ASP A 6 0.266 -4.797 6.898 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -0.761 -5.782 5.874 1.00 0.00 H new ATOM 77 N CYS A 7 0.666 -1.998 4.487 1.00 0.00 N ATOM 78 CA CYS A 7 1.591 -0.883 4.527 1.00 0.00 C ATOM 79 C CYS A 7 1.034 0.188 3.624 1.00 0.00 C ATOM 80 O CYS A 7 -0.161 0.471 3.685 1.00 0.00 O ATOM 81 CB CYS A 7 3.038 -1.280 4.149 1.00 0.00 C ATOM 82 SG CYS A 7 3.719 -2.547 5.254 1.00 0.00 S ATOM 0 H CYS A 7 0.589 -2.436 3.569 1.00 0.00 H new ATOM 0 HA CYS A 7 1.676 -0.513 5.549 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.054 -1.649 3.124 1.00 0.00 H new ATOM 0 HB3 CYS A 7 3.674 -0.395 4.179 1.00 0.00 H new ATOM 0 HG CYS A 7 3.054 -3.654 5.107 1.00 0.00 H new ATOM 87 N THR A 8 1.893 0.846 2.804 1.00 0.00 N ATOM 88 CA THR A 8 1.547 2.033 2.058 1.00 0.00 C ATOM 89 C THR A 8 2.289 1.915 0.752 1.00 0.00 C ATOM 90 O THR A 8 3.403 1.391 0.731 1.00 0.00 O ATOM 91 CB THR A 8 1.963 3.310 2.791 1.00 0.00 C ATOM 92 OG1 THR A 8 1.439 3.317 4.113 1.00 0.00 O ATOM 93 CG2 THR A 8 1.472 4.584 2.075 1.00 0.00 C ATOM 0 H THR A 8 2.856 0.543 2.656 1.00 0.00 H new ATOM 0 HA THR A 8 0.468 2.104 1.920 1.00 0.00 H new ATOM 0 HB THR A 8 3.053 3.314 2.807 1.00 0.00 H new ATOM 0 HG1 THR A 8 1.715 4.139 4.570 1.00 0.00 H new ATOM 0 HG21 THR A 8 1.793 5.463 2.635 1.00 0.00 H new ATOM 0 HG22 THR A 8 1.892 4.621 1.070 1.00 0.00 H new ATOM 0 HG23 THR A 8 0.384 4.570 2.014 1.00 0.00 H new ATOM 101 N ASP A 9 1.699 2.413 -0.374 1.00 0.00 N ATOM 102 CA ASP A 9 2.416 2.610 -1.618 1.00 0.00 C ATOM 103 C ASP A 9 2.967 4.012 -1.521 1.00 0.00 C ATOM 104 O ASP A 9 3.952 4.244 -0.818 1.00 0.00 O ATOM 105 CB ASP A 9 1.628 2.309 -2.953 1.00 0.00 C ATOM 106 CG ASP A 9 0.198 2.804 -3.074 1.00 0.00 C ATOM 107 OD1 ASP A 9 -0.213 3.773 -2.443 1.00 0.00 O ATOM 0 H ASP A 9 0.716 2.681 -0.419 1.00 0.00 H new ATOM 0 HA ASP A 9 3.200 1.859 -1.714 1.00 0.00 H new ATOM 0 HB2 ASP A 9 2.198 2.735 -3.778 1.00 0.00 H new ATOM 0 HB3 ASP A 9 1.619 1.229 -3.097 1.00 0.00 H new ATOM 112 N PHE A 10 2.301 4.975 -2.185 1.00 0.00 N ATOM 113 CA PHE A 10 2.548 6.387 -2.116 1.00 0.00 C ATOM 114 C PHE A 10 1.729 6.924 -0.977 1.00 0.00 C ATOM 115 O PHE A 10 0.724 6.330 -0.582 1.00 0.00 O ATOM 116 CB PHE A 10 2.090 7.111 -3.402 1.00 0.00 C ATOM 117 CG PHE A 10 3.064 6.835 -4.513 1.00 0.00 C ATOM 118 CD1 PHE A 10 4.172 7.676 -4.710 1.00 0.00 C ATOM 119 CD2 PHE A 10 2.891 5.726 -5.363 1.00 0.00 C ATOM 120 CE1 PHE A 10 5.089 7.417 -5.738 1.00 0.00 C ATOM 121 CE2 PHE A 10 3.807 5.465 -6.388 1.00 0.00 C ATOM 122 CZ PHE A 10 4.907 6.312 -6.577 1.00 0.00 C ATOM 0 H PHE A 10 1.533 4.751 -2.817 1.00 0.00 H new ATOM 0 HA PHE A 10 3.617 6.554 -1.987 1.00 0.00 H new ATOM 0 HB2 PHE A 10 1.094 6.772 -3.686 1.00 0.00 H new ATOM 0 HB3 PHE A 10 2.023 8.184 -3.222 1.00 0.00 H new ATOM 0 HD1 PHE A 10 4.318 8.529 -4.064 1.00 0.00 H new ATOM 0 HD2 PHE A 10 2.044 5.071 -5.223 1.00 0.00 H new ATOM 0 HE1 PHE A 10 5.936 8.071 -5.883 1.00 0.00 H new ATOM 0 HE2 PHE A 10 3.666 4.611 -7.033 1.00 0.00 H new ATOM 0 HZ PHE A 10 5.613 6.112 -7.369 1.00 0.00 H new ATOM 132 N LEU A 11 2.165 8.076 -0.417 1.00 0.00 N ATOM 133 CA LEU A 11 1.571 8.670 0.754 1.00 0.00 C ATOM 134 C LEU A 11 0.339 9.428 0.348 1.00 0.00 C ATOM 135 O LEU A 11 0.397 10.317 -0.499 1.00 0.00 O ATOM 136 CB LEU A 11 2.520 9.656 1.480 1.00 0.00 C ATOM 137 CG LEU A 11 3.889 9.057 1.893 1.00 0.00 C ATOM 138 CD1 LEU A 11 4.792 10.140 2.514 1.00 0.00 C ATOM 139 CD2 LEU A 11 3.759 7.845 2.837 1.00 0.00 C ATOM 0 H LEU A 11 2.952 8.609 -0.788 1.00 0.00 H new ATOM 0 HA LEU A 11 1.342 7.855 1.441 1.00 0.00 H new ATOM 0 HB2 LEU A 11 2.696 10.514 0.831 1.00 0.00 H new ATOM 0 HB3 LEU A 11 2.019 10.030 2.373 1.00 0.00 H new ATOM 0 HG LEU A 11 4.354 8.687 0.979 1.00 0.00 H new ATOM 0 HD11 LEU A 11 5.748 9.699 2.797 1.00 0.00 H new ATOM 0 HD12 LEU A 11 4.960 10.934 1.787 1.00 0.00 H new ATOM 0 HD13 LEU A 11 4.308 10.554 3.398 1.00 0.00 H new ATOM 0 HD21 LEU A 11 4.752 7.472 3.089 1.00 0.00 H new ATOM 0 HD22 LEU A 11 3.243 8.147 3.748 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.190 7.058 2.342 1.00 0.00 H new ATOM 151 N GLY A 12 -0.817 9.058 0.949 1.00 0.00 N ATOM 152 CA GLY A 12 -2.087 9.701 0.709 1.00 0.00 C ATOM 153 C GLY A 12 -2.839 9.042 -0.411 1.00 0.00 C ATOM 154 O GLY A 12 -3.971 9.426 -0.702 1.00 0.00 O ATOM 0 H GLY A 12 -0.871 8.292 1.620 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.688 9.671 1.618 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.924 10.752 0.469 1.00 0.00 H new ATOM 158 N CYS A 13 -2.221 8.034 -1.074 1.00 0.00 N ATOM 159 CA CYS A 13 -2.790 7.354 -2.211 1.00 0.00 C ATOM 160 C CYS A 13 -3.564 6.174 -1.694 1.00 0.00 C ATOM 161 O CYS A 13 -4.794 6.169 -1.723 1.00 0.00 O ATOM 162 CB CYS A 13 -1.697 6.891 -3.207 1.00 0.00 C ATOM 163 SG CYS A 13 -2.352 6.312 -4.804 1.00 0.00 S ATOM 0 H CYS A 13 -1.300 7.683 -0.812 1.00 0.00 H new ATOM 0 HA CYS A 13 -3.442 8.036 -2.757 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.009 7.717 -3.386 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.119 6.088 -2.750 1.00 0.00 H new ATOM 168 N GLY A 14 -2.846 5.148 -1.194 1.00 0.00 N ATOM 169 CA GLY A 14 -3.487 3.967 -0.681 1.00 0.00 C ATOM 170 C GLY A 14 -2.453 3.139 0.004 1.00 0.00 C ATOM 171 O GLY A 14 -1.356 3.612 0.300 1.00 0.00 O ATOM 0 H GLY A 14 -1.827 5.133 -1.144 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -4.281 4.237 0.015 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -3.951 3.404 -1.491 1.00 0.00 H new ATOM 175 N THR A 15 -2.793 1.858 0.280 1.00 0.00 N ATOM 176 CA THR A 15 -1.993 0.913 0.971 1.00 0.00 C ATOM 177 C THR A 15 -1.115 0.188 -0.025 1.00 0.00 C ATOM 178 O THR A 15 -1.084 0.543 -1.200 1.00 0.00 O ATOM 179 CB THR A 15 -2.917 -0.053 1.682 1.00 0.00 C ATOM 180 OG1 THR A 15 -3.872 -0.639 0.803 1.00 0.00 O ATOM 181 CG2 THR A 15 -3.654 0.678 2.824 1.00 0.00 C ATOM 0 H THR A 15 -3.692 1.469 -0.005 1.00 0.00 H new ATOM 0 HA THR A 15 -1.350 1.401 1.703 1.00 0.00 H new ATOM 0 HB THR A 15 -2.299 -0.858 2.081 1.00 0.00 H new ATOM 0 HG1 THR A 15 -4.624 -0.990 1.324 1.00 0.00 H new ATOM 0 HG21 THR A 15 -4.318 -0.020 3.334 1.00 0.00 H new ATOM 0 HG22 THR A 15 -2.926 1.071 3.534 1.00 0.00 H new ATOM 0 HG23 THR A 15 -4.239 1.500 2.412 1.00 0.00 H new ATOM 189 N ALA A 16 -0.380 -0.853 0.426 1.00 0.00 N ATOM 190 CA ALA A 16 0.314 -1.744 -0.468 1.00 0.00 C ATOM 191 C ALA A 16 0.215 -3.110 0.126 1.00 0.00 C ATOM 192 O ALA A 16 0.158 -3.273 1.345 1.00 0.00 O ATOM 193 CB ALA A 16 1.793 -1.398 -0.721 1.00 0.00 C ATOM 0 H ALA A 16 -0.265 -1.079 1.414 1.00 0.00 H new ATOM 0 HA ALA A 16 -0.158 -1.662 -1.447 1.00 0.00 H new ATOM 0 HB1 ALA A 16 2.225 -2.127 -1.406 1.00 0.00 H new ATOM 0 HB2 ALA A 16 1.864 -0.402 -1.159 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.338 -1.419 0.223 1.00 0.00 H new