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= -0.446 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot -160:sc= 0.0352 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.594 1.994 -3.885 1.00 0.00 N ATOM 2 CA CYS A 1 -1.811 2.633 -4.334 1.00 0.00 C ATOM 3 C CYS A 1 -2.809 1.554 -4.663 1.00 0.00 C ATOM 4 O CYS A 1 -3.195 1.391 -5.820 1.00 0.00 O ATOM 5 CB CYS A 1 -1.616 3.473 -5.632 1.00 0.00 C ATOM 6 SG CYS A 1 -0.587 4.966 -5.473 1.00 0.00 S ATOM 0 H3 CYS A 1 0.113 2.720 -3.651 1.00 0.00 H new ATOM 0 HA CYS A 1 -2.138 3.300 -3.536 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -1.173 2.831 -6.393 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.598 3.771 -5.999 1.00 0.00 H new ATOM 11 N VAL A 2 -3.275 0.799 -3.643 1.00 0.00 N ATOM 12 CA VAL A 2 -4.378 -0.127 -3.789 1.00 0.00 C ATOM 13 C VAL A 2 -5.256 0.129 -2.595 1.00 0.00 C ATOM 14 O VAL A 2 -5.045 1.093 -1.859 1.00 0.00 O ATOM 15 CB VAL A 2 -3.981 -1.603 -3.891 1.00 0.00 C ATOM 16 CG1 VAL A 2 -3.288 -1.847 -5.248 1.00 0.00 C ATOM 17 CG2 VAL A 2 -3.074 -2.013 -2.716 1.00 0.00 C ATOM 0 H VAL A 2 -2.884 0.828 -2.701 1.00 0.00 H new ATOM 0 HA VAL A 2 -4.880 0.049 -4.740 1.00 0.00 H new ATOM 0 HB VAL A 2 -4.876 -2.223 -3.834 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -3.003 -2.896 -5.327 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -3.974 -1.595 -6.057 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -2.398 -1.222 -5.319 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.807 -3.065 -2.813 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -2.169 -1.406 -2.726 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -3.604 -1.858 -1.776 1.00 0.00 H new ATOM 27 N TRP A 3 -6.286 -0.723 -2.391 1.00 0.00 N ATOM 28 CA TRP A 3 -7.165 -0.644 -1.256 1.00 0.00 C ATOM 29 C TRP A 3 -7.185 -2.018 -0.648 1.00 0.00 C ATOM 30 O TRP A 3 -7.122 -3.024 -1.353 1.00 0.00 O ATOM 31 CB TRP A 3 -8.607 -0.219 -1.639 1.00 0.00 C ATOM 32 CG TRP A 3 -9.553 -0.044 -0.462 1.00 0.00 C ATOM 33 CD1 TRP A 3 -9.491 0.874 0.548 1.00 0.00 C ATOM 34 CD2 TRP A 3 -10.654 -0.917 -0.149 1.00 0.00 C ATOM 35 NE1 TRP A 3 -10.495 0.652 1.461 1.00 0.00 N ATOM 36 CE2 TRP A 3 -11.221 -0.448 1.056 1.00 0.00 C ATOM 37 CE3 TRP A 3 -11.165 -2.040 -0.797 1.00 0.00 C ATOM 38 CZ2 TRP A 3 -12.314 -1.090 1.628 1.00 0.00 C ATOM 39 CZ3 TRP A 3 -12.266 -2.687 -0.218 1.00 0.00 C ATOM 40 CH2 TRP A 3 -12.833 -2.219 0.976 1.00 0.00 C ATOM 0 H TRP A 3 -6.513 -1.485 -3.030 1.00 0.00 H new ATOM 0 HA TRP A 3 -6.802 0.117 -0.565 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -8.560 0.719 -2.192 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -9.024 -0.966 -2.314 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -8.757 1.663 0.619 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -10.673 1.208 2.298 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -10.727 -2.400 -1.716 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -12.751 -0.730 2.548 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -12.684 -3.559 -0.699 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -13.682 -2.735 1.400 1.00 0.00 H new ATOM 51 N GLY A 4 -7.278 -2.065 0.701 1.00 0.00 N ATOM 52 CA GLY A 4 -7.425 -3.279 1.459 1.00 0.00 C ATOM 53 C GLY A 4 -6.098 -3.957 1.599 1.00 0.00 C ATOM 54 O GLY A 4 -5.948 -5.117 1.219 1.00 0.00 O ATOM 0 H GLY A 4 -7.250 -1.228 1.284 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -7.834 -3.055 2.444 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -8.132 -3.944 0.963 1.00 0.00 H new ATOM 58 N GLY A 5 -5.103 -3.225 2.147 1.00 0.00 N ATOM 59 CA GLY A 5 -3.756 -3.708 2.281 1.00 0.00 C ATOM 60 C GLY A 5 -3.255 -3.415 3.653 1.00 0.00 C ATOM 61 O GLY A 5 -3.891 -2.715 4.440 1.00 0.00 O ATOM 0 H GLY A 5 -5.237 -2.279 2.504 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -3.723 -4.781 2.092 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -3.113 -3.234 1.539 1.00 0.00 H new ATOM 65 N ASP A 6 -2.072 -3.990 3.956 1.00 0.00 N ATOM 66 CA ASP A 6 -1.464 -3.989 5.263 1.00 0.00 C ATOM 67 C ASP A 6 -0.562 -2.798 5.407 1.00 0.00 C ATOM 68 O ASP A 6 -0.500 -2.193 6.476 1.00 0.00 O ATOM 69 CB ASP A 6 -0.594 -5.253 5.486 1.00 0.00 C ATOM 70 CG ASP A 6 -1.459 -6.508 5.357 1.00 0.00 C ATOM 71 OD1 ASP A 6 -2.388 -6.676 6.191 1.00 0.00 O ATOM 72 OD2 ASP A 6 -1.202 -7.310 4.419 1.00 0.00 O ATOM 0 H ASP A 6 -1.511 -4.479 3.259 1.00 0.00 H new ATOM 0 HA ASP A 6 -2.274 -3.965 5.992 1.00 0.00 H new ATOM 0 HB2 ASP A 6 0.215 -5.282 4.756 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -0.133 -5.218 6.473 1.00 0.00 H new ATOM 77 N CYS A 7 0.177 -2.454 4.325 1.00 0.00 N ATOM 78 CA CYS A 7 1.241 -1.479 4.359 1.00 0.00 C ATOM 79 C CYS A 7 0.816 -0.326 3.488 1.00 0.00 C ATOM 80 O CYS A 7 -0.358 0.037 3.499 1.00 0.00 O ATOM 81 CB CYS A 7 2.624 -2.082 3.983 1.00 0.00 C ATOM 82 SG CYS A 7 2.652 -3.030 2.427 1.00 0.00 S ATOM 0 H CYS A 7 0.032 -2.864 3.402 1.00 0.00 H new ATOM 0 HA CYS A 7 1.397 -1.120 5.376 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.349 -1.272 3.911 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.953 -2.733 4.793 1.00 0.00 H new ATOM 0 HG CYS A 7 3.853 -3.482 2.216 1.00 0.00 H new ATOM 87 N THR A 8 1.766 0.307 2.759 1.00 0.00 N ATOM 88 CA THR A 8 1.540 1.551 2.056 1.00 0.00 C ATOM 89 C THR A 8 2.275 1.419 0.748 1.00 0.00 C ATOM 90 O THR A 8 3.350 0.822 0.711 1.00 0.00 O ATOM 91 CB THR A 8 2.076 2.747 2.846 1.00 0.00 C ATOM 92 OG1 THR A 8 1.515 2.764 4.153 1.00 0.00 O ATOM 93 CG2 THR A 8 1.733 4.087 2.164 1.00 0.00 C ATOM 0 H THR A 8 2.715 -0.052 2.654 1.00 0.00 H new ATOM 0 HA THR A 8 0.474 1.729 1.913 1.00 0.00 H new ATOM 0 HB THR A 8 3.159 2.636 2.890 1.00 0.00 H new ATOM 0 HG1 THR A 8 1.866 3.532 4.650 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.132 4.910 2.757 1.00 0.00 H new ATOM 0 HG22 THR A 8 2.174 4.111 1.167 1.00 0.00 H new ATOM 0 HG23 THR A 8 0.651 4.188 2.085 1.00 0.00 H new ATOM 101 N ASP A 9 1.724 1.994 -0.363 1.00 0.00 N ATOM 102 CA ASP A 9 2.462 2.183 -1.596 1.00 0.00 C ATOM 103 C ASP A 9 3.130 3.526 -1.428 1.00 0.00 C ATOM 104 O ASP A 9 4.141 3.626 -0.734 1.00 0.00 O ATOM 105 CB ASP A 9 1.660 2.016 -2.947 1.00 0.00 C ATOM 106 CG ASP A 9 0.268 2.613 -3.044 1.00 0.00 C ATOM 107 OD1 ASP A 9 -0.067 3.604 -2.400 1.00 0.00 O ATOM 0 H ASP A 9 0.761 2.328 -0.403 1.00 0.00 H new ATOM 0 HA ASP A 9 3.176 1.370 -1.729 1.00 0.00 H new ATOM 0 HB2 ASP A 9 2.262 2.449 -3.745 1.00 0.00 H new ATOM 0 HB3 ASP A 9 1.578 0.949 -3.153 1.00 0.00 H new ATOM 112 N PHE A 10 2.533 4.587 -2.004 1.00 0.00 N ATOM 113 CA PHE A 10 2.860 5.963 -1.752 1.00 0.00 C ATOM 114 C PHE A 10 1.940 6.405 -0.651 1.00 0.00 C ATOM 115 O PHE A 10 0.818 5.913 -0.531 1.00 0.00 O ATOM 116 CB PHE A 10 2.595 6.868 -2.974 1.00 0.00 C ATOM 117 CG PHE A 10 3.614 6.583 -4.043 1.00 0.00 C ATOM 118 CD1 PHE A 10 4.866 7.222 -4.020 1.00 0.00 C ATOM 119 CD2 PHE A 10 3.341 5.662 -5.069 1.00 0.00 C ATOM 120 CE1 PHE A 10 5.823 6.950 -5.004 1.00 0.00 C ATOM 121 CE2 PHE A 10 4.296 5.386 -6.055 1.00 0.00 C ATOM 122 CZ PHE A 10 5.539 6.032 -6.022 1.00 0.00 C ATOM 0 H PHE A 10 1.780 4.481 -2.684 1.00 0.00 H new ATOM 0 HA PHE A 10 3.919 6.044 -1.507 1.00 0.00 H new ATOM 0 HB2 PHE A 10 1.590 6.692 -3.359 1.00 0.00 H new ATOM 0 HB3 PHE A 10 2.645 7.917 -2.680 1.00 0.00 H new ATOM 0 HD1 PHE A 10 5.091 7.929 -3.236 1.00 0.00 H new ATOM 0 HD2 PHE A 10 2.384 5.162 -5.097 1.00 0.00 H new ATOM 0 HE1 PHE A 10 6.781 7.448 -4.978 1.00 0.00 H new ATOM 0 HE2 PHE A 10 4.075 4.677 -6.839 1.00 0.00 H new ATOM 0 HZ PHE A 10 6.278 5.822 -6.781 1.00 0.00 H new ATOM 132 N LEU A 11 2.415 7.344 0.200 1.00 0.00 N ATOM 133 CA LEU A 11 1.673 7.812 1.344 1.00 0.00 C ATOM 134 C LEU A 11 0.749 8.903 0.883 1.00 0.00 C ATOM 135 O LEU A 11 1.181 9.870 0.257 1.00 0.00 O ATOM 136 CB LEU A 11 2.598 8.343 2.467 1.00 0.00 C ATOM 137 CG LEU A 11 1.887 8.755 3.782 1.00 0.00 C ATOM 138 CD1 LEU A 11 1.142 7.582 4.451 1.00 0.00 C ATOM 139 CD2 LEU A 11 2.886 9.399 4.762 1.00 0.00 C ATOM 0 H LEU A 11 3.328 7.786 0.093 1.00 0.00 H new ATOM 0 HA LEU A 11 1.115 6.976 1.766 1.00 0.00 H new ATOM 0 HB2 LEU A 11 3.336 7.575 2.699 1.00 0.00 H new ATOM 0 HB3 LEU A 11 3.145 9.205 2.085 1.00 0.00 H new ATOM 0 HG LEU A 11 1.131 9.492 3.513 1.00 0.00 H new ATOM 0 HD11 LEU A 11 0.664 7.930 5.367 1.00 0.00 H new ATOM 0 HD12 LEU A 11 0.384 7.196 3.769 1.00 0.00 H new ATOM 0 HD13 LEU A 11 1.851 6.790 4.690 1.00 0.00 H new ATOM 0 HD21 LEU A 11 2.367 9.681 5.678 1.00 0.00 H new ATOM 0 HD22 LEU A 11 3.676 8.686 4.997 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.323 10.287 4.305 1.00 0.00 H new ATOM 151 N GLY A 12 -0.562 8.733 1.169 1.00 0.00 N ATOM 152 CA GLY A 12 -1.601 9.644 0.754 1.00 0.00 C ATOM 153 C GLY A 12 -2.374 9.044 -0.382 1.00 0.00 C ATOM 154 O GLY A 12 -3.506 9.447 -0.644 1.00 0.00 O ATOM 0 H GLY A 12 -0.912 7.939 1.705 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.268 9.855 1.590 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.164 10.594 0.448 1.00 0.00 H new ATOM 158 N CYS A 13 -1.770 8.061 -1.094 1.00 0.00 N ATOM 159 CA CYS A 13 -2.350 7.423 -2.250 1.00 0.00 C ATOM 160 C CYS A 13 -3.228 6.300 -1.774 1.00 0.00 C ATOM 161 O CYS A 13 -4.449 6.359 -1.906 1.00 0.00 O ATOM 162 CB CYS A 13 -1.258 6.881 -3.208 1.00 0.00 C ATOM 163 SG CYS A 13 -1.888 6.391 -4.842 1.00 0.00 S ATOM 0 H CYS A 13 -0.847 7.698 -0.857 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.934 8.154 -2.809 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.492 7.645 -3.339 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.775 6.022 -2.743 1.00 0.00 H new ATOM 168 N GLY A 14 -2.612 5.249 -1.194 1.00 0.00 N ATOM 169 CA GLY A 14 -3.363 4.124 -0.705 1.00 0.00 C ATOM 170 C GLY A 14 -2.417 3.208 -0.004 1.00 0.00 C ATOM 171 O GLY A 14 -1.294 3.583 0.327 1.00 0.00 O ATOM 0 H GLY A 14 -1.603 5.176 -1.063 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -4.147 4.456 -0.024 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -3.854 3.607 -1.529 1.00 0.00 H new ATOM 175 N THR A 15 -2.871 1.956 0.240 1.00 0.00 N ATOM 176 CA THR A 15 -2.161 0.930 0.914 1.00 0.00 C ATOM 177 C THR A 15 -1.356 0.155 -0.101 1.00 0.00 C ATOM 178 O THR A 15 -1.352 0.474 -1.285 1.00 0.00 O ATOM 179 CB THR A 15 -3.166 0.023 1.601 1.00 0.00 C ATOM 180 OG1 THR A 15 -4.194 -0.431 0.724 1.00 0.00 O ATOM 181 CG2 THR A 15 -3.795 0.746 2.809 1.00 0.00 C ATOM 0 H THR A 15 -3.798 1.654 -0.059 1.00 0.00 H new ATOM 0 HA THR A 15 -1.485 1.346 1.661 1.00 0.00 H new ATOM 0 HB THR A 15 -2.616 -0.857 1.936 1.00 0.00 H new ATOM 0 HG1 THR A 15 -4.964 -0.731 1.250 1.00 0.00 H new ATOM 0 HG21 THR A 15 -4.514 0.086 3.294 1.00 0.00 H new ATOM 0 HG22 THR A 15 -3.013 1.015 3.519 1.00 0.00 H new ATOM 0 HG23 THR A 15 -4.303 1.649 2.469 1.00 0.00 H new ATOM 189 N ALA A 16 -0.654 -0.900 0.361 1.00 0.00 N ATOM 190 CA ALA A 16 -0.063 -1.888 -0.498 1.00 0.00 C ATOM 191 C ALA A 16 -0.243 -3.171 0.235 1.00 0.00 C ATOM 192 O ALA A 16 -0.522 -3.180 1.432 1.00 0.00 O ATOM 193 CB ALA A 16 1.426 -1.661 -0.809 1.00 0.00 C ATOM 0 H ALA A 16 -0.493 -1.071 1.354 1.00 0.00 H new ATOM 0 HA ALA A 16 -0.543 -1.859 -1.476 1.00 0.00 H new ATOM 0 HB1 ALA A 16 1.786 -2.455 -1.463 1.00 0.00 H new ATOM 0 HB2 ALA A 16 1.552 -0.698 -1.304 1.00 0.00 H new ATOM 0 HB3 ALA A 16 1.997 -1.669 0.119 1.00 0.00 H new