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= -0.518 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot -150:sc= 0.0345 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.728 2.047 -3.771 1.00 0.00 N ATOM 2 CA CYS A 1 -2.040 2.616 -3.940 1.00 0.00 C ATOM 3 C CYS A 1 -2.972 1.559 -4.447 1.00 0.00 C ATOM 4 O CYS A 1 -3.370 1.551 -5.612 1.00 0.00 O ATOM 5 CB CYS A 1 -2.050 3.863 -4.868 1.00 0.00 C ATOM 6 SG CYS A 1 -3.484 4.941 -4.562 1.00 0.00 S ATOM 0 H3 CYS A 1 -0.076 2.777 -3.419 1.00 0.00 H new ATOM 0 HA CYS A 1 -2.376 2.972 -2.966 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -1.132 4.432 -4.718 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.058 3.539 -5.909 1.00 0.00 H new ATOM 11 N VAL A 2 -3.359 0.644 -3.534 1.00 0.00 N ATOM 12 CA VAL A 2 -4.432 -0.298 -3.725 1.00 0.00 C ATOM 13 C VAL A 2 -5.288 -0.090 -2.504 1.00 0.00 C ATOM 14 O VAL A 2 -5.144 0.920 -1.814 1.00 0.00 O ATOM 15 CB VAL A 2 -3.972 -1.749 -3.868 1.00 0.00 C ATOM 16 CG1 VAL A 2 -3.309 -1.919 -5.251 1.00 0.00 C ATOM 17 CG2 VAL A 2 -3.008 -2.136 -2.730 1.00 0.00 C ATOM 0 H VAL A 2 -2.907 0.555 -2.624 1.00 0.00 H new ATOM 0 HA VAL A 2 -4.959 -0.125 -4.663 1.00 0.00 H new ATOM 0 HB VAL A 2 -4.830 -2.417 -3.795 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -2.975 -2.950 -5.370 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -4.030 -1.679 -6.032 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -2.453 -1.249 -5.329 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.695 -3.173 -2.855 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -2.133 -1.487 -2.758 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -3.513 -2.022 -1.771 1.00 0.00 H new ATOM 27 N TRP A 3 -6.216 -1.027 -2.206 1.00 0.00 N ATOM 28 CA TRP A 3 -7.002 -0.954 -1.007 1.00 0.00 C ATOM 29 C TRP A 3 -7.102 -2.352 -0.477 1.00 0.00 C ATOM 30 O TRP A 3 -7.172 -3.317 -1.238 1.00 0.00 O ATOM 31 CB TRP A 3 -8.409 -0.345 -1.235 1.00 0.00 C ATOM 32 CG TRP A 3 -9.164 -0.011 0.039 1.00 0.00 C ATOM 33 CD1 TRP A 3 -10.294 -0.587 0.543 1.00 0.00 C ATOM 34 CD2 TRP A 3 -8.748 0.979 0.998 1.00 0.00 C ATOM 35 NE1 TRP A 3 -10.624 -0.019 1.752 1.00 0.00 N ATOM 36 CE2 TRP A 3 -9.684 0.944 2.054 1.00 0.00 C ATOM 37 CE3 TRP A 3 -7.667 1.858 1.020 1.00 0.00 C ATOM 38 CZ2 TRP A 3 -9.552 1.792 3.151 1.00 0.00 C ATOM 39 CZ3 TRP A 3 -7.533 2.707 2.129 1.00 0.00 C ATOM 40 CH2 TRP A 3 -8.461 2.673 3.179 1.00 0.00 C ATOM 0 H TRP A 3 -6.421 -1.834 -2.796 1.00 0.00 H new ATOM 0 HA TRP A 3 -6.519 -0.285 -0.295 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -8.306 0.562 -1.830 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -9.003 -1.045 -1.822 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -10.851 -1.377 0.061 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -11.428 -0.268 2.328 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -6.955 1.885 0.209 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -10.270 1.772 3.958 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -6.703 3.397 2.174 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -8.334 3.335 4.023 1.00 0.00 H new ATOM 51 N GLY A 4 -7.086 -2.474 0.871 1.00 0.00 N ATOM 52 CA GLY A 4 -7.163 -3.731 1.568 1.00 0.00 C ATOM 53 C GLY A 4 -5.786 -4.308 1.684 1.00 0.00 C ATOM 54 O GLY A 4 -5.565 -5.464 1.332 1.00 0.00 O ATOM 0 H GLY A 4 -7.017 -1.671 1.496 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -7.596 -3.587 2.558 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -7.816 -4.420 1.032 1.00 0.00 H new ATOM 58 N GLY A 5 -4.831 -3.494 2.189 1.00 0.00 N ATOM 59 CA GLY A 5 -3.453 -3.880 2.324 1.00 0.00 C ATOM 60 C GLY A 5 -3.002 -3.482 3.689 1.00 0.00 C ATOM 61 O GLY A 5 -3.707 -2.787 4.419 1.00 0.00 O ATOM 0 H GLY A 5 -5.022 -2.545 2.511 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -3.341 -4.955 2.183 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -2.843 -3.393 1.563 1.00 0.00 H new ATOM 65 N ASP A 6 -1.791 -3.948 4.060 1.00 0.00 N ATOM 66 CA ASP A 6 -1.238 -3.800 5.382 1.00 0.00 C ATOM 67 C ASP A 6 -0.419 -2.535 5.436 1.00 0.00 C ATOM 68 O ASP A 6 -0.483 -1.800 6.420 1.00 0.00 O ATOM 69 CB ASP A 6 -0.346 -5.023 5.740 1.00 0.00 C ATOM 70 CG ASP A 6 0.112 -5.001 7.203 1.00 0.00 C ATOM 71 OD1 ASP A 6 -0.770 -5.047 8.100 1.00 0.00 O ATOM 72 OD2 ASP A 6 1.349 -4.940 7.434 1.00 0.00 O ATOM 0 H ASP A 6 -1.173 -4.446 3.419 1.00 0.00 H new ATOM 0 HA ASP A 6 -2.051 -3.744 6.105 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -0.900 -5.942 5.549 1.00 0.00 H new ATOM 0 HB3 ASP A 6 0.528 -5.036 5.088 1.00 0.00 H new ATOM 77 N CYS A 7 0.382 -2.272 4.376 1.00 0.00 N ATOM 78 CA CYS A 7 1.402 -1.250 4.389 1.00 0.00 C ATOM 79 C CYS A 7 0.920 -0.112 3.527 1.00 0.00 C ATOM 80 O CYS A 7 -0.256 0.236 3.588 1.00 0.00 O ATOM 81 CB CYS A 7 2.807 -1.790 3.994 1.00 0.00 C ATOM 82 SG CYS A 7 2.841 -2.731 2.437 1.00 0.00 S ATOM 0 H CYS A 7 0.321 -2.778 3.492 1.00 0.00 H new ATOM 0 HA CYS A 7 1.552 -0.885 5.405 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.496 -0.949 3.911 1.00 0.00 H new ATOM 0 HB3 CYS A 7 3.177 -2.427 4.797 1.00 0.00 H new ATOM 0 HG CYS A 7 1.625 -2.926 2.021 1.00 0.00 H new ATOM 87 N THR A 8 1.827 0.528 2.749 1.00 0.00 N ATOM 88 CA THR A 8 1.549 1.753 2.036 1.00 0.00 C ATOM 89 C THR A 8 2.290 1.634 0.730 1.00 0.00 C ATOM 90 O THR A 8 3.391 1.085 0.698 1.00 0.00 O ATOM 91 CB THR A 8 2.029 2.983 2.808 1.00 0.00 C ATOM 92 OG1 THR A 8 1.460 2.999 4.111 1.00 0.00 O ATOM 93 CG2 THR A 8 1.631 4.293 2.098 1.00 0.00 C ATOM 0 H THR A 8 2.778 0.186 2.612 1.00 0.00 H new ATOM 0 HA THR A 8 0.476 1.885 1.895 1.00 0.00 H new ATOM 0 HB THR A 8 3.116 2.920 2.862 1.00 0.00 H new ATOM 0 HG1 THR A 8 1.776 3.790 4.596 1.00 0.00 H new ATOM 0 HG21 THR A 8 1.990 5.144 2.677 1.00 0.00 H new ATOM 0 HG22 THR A 8 2.076 4.317 1.103 1.00 0.00 H new ATOM 0 HG23 THR A 8 0.546 4.345 2.011 1.00 0.00 H new ATOM 101 N ASP A 9 1.708 2.163 -0.385 1.00 0.00 N ATOM 102 CA ASP A 9 2.416 2.349 -1.636 1.00 0.00 C ATOM 103 C ASP A 9 3.036 3.726 -1.547 1.00 0.00 C ATOM 104 O ASP A 9 4.055 3.905 -0.880 1.00 0.00 O ATOM 105 CB ASP A 9 1.578 2.104 -2.951 1.00 0.00 C ATOM 106 CG ASP A 9 0.180 2.687 -2.999 1.00 0.00 C ATOM 107 OD1 ASP A 9 -0.157 3.628 -2.283 1.00 0.00 O ATOM 0 H ASP A 9 0.734 2.465 -0.416 1.00 0.00 H new ATOM 0 HA ASP A 9 3.172 1.572 -1.746 1.00 0.00 H new ATOM 0 HB2 ASP A 9 2.142 2.509 -3.791 1.00 0.00 H new ATOM 0 HB3 ASP A 9 1.501 1.028 -3.107 1.00 0.00 H new ATOM 112 N PHE A 10 2.391 4.728 -2.180 1.00 0.00 N ATOM 113 CA PHE A 10 2.712 6.127 -2.136 1.00 0.00 C ATOM 114 C PHE A 10 2.092 6.681 -0.883 1.00 0.00 C ATOM 115 O PHE A 10 1.048 6.204 -0.436 1.00 0.00 O ATOM 116 CB PHE A 10 2.094 6.858 -3.359 1.00 0.00 C ATOM 117 CG PHE A 10 2.622 8.260 -3.522 1.00 0.00 C ATOM 118 CD1 PHE A 10 3.957 8.480 -3.903 1.00 0.00 C ATOM 119 CD2 PHE A 10 1.794 9.369 -3.271 1.00 0.00 C ATOM 120 CE1 PHE A 10 4.457 9.782 -4.027 1.00 0.00 C ATOM 121 CE2 PHE A 10 2.292 10.672 -3.392 1.00 0.00 C ATOM 122 CZ PHE A 10 3.624 10.878 -3.772 1.00 0.00 C ATOM 0 H PHE A 10 1.580 4.543 -2.770 1.00 0.00 H new ATOM 0 HA PHE A 10 3.793 6.268 -2.152 1.00 0.00 H new ATOM 0 HB2 PHE A 10 2.304 6.287 -4.263 1.00 0.00 H new ATOM 0 HB3 PHE A 10 1.010 6.892 -3.248 1.00 0.00 H new ATOM 0 HD1 PHE A 10 4.603 7.637 -4.102 1.00 0.00 H new ATOM 0 HD2 PHE A 10 0.765 9.214 -2.982 1.00 0.00 H new ATOM 0 HE1 PHE A 10 5.485 9.941 -4.319 1.00 0.00 H new ATOM 0 HE2 PHE A 10 1.650 11.517 -3.193 1.00 0.00 H new ATOM 0 HZ PHE A 10 4.009 11.883 -3.868 1.00 0.00 H new ATOM 132 N LEU A 11 2.734 7.719 -0.298 1.00 0.00 N ATOM 133 CA LEU A 11 2.287 8.351 0.917 1.00 0.00 C ATOM 134 C LEU A 11 1.160 9.289 0.577 1.00 0.00 C ATOM 135 O LEU A 11 1.364 10.320 -0.064 1.00 0.00 O ATOM 136 CB LEU A 11 3.404 9.159 1.622 1.00 0.00 C ATOM 137 CG LEU A 11 4.670 8.339 1.974 1.00 0.00 C ATOM 138 CD1 LEU A 11 5.762 9.252 2.566 1.00 0.00 C ATOM 139 CD2 LEU A 11 4.380 7.150 2.911 1.00 0.00 C ATOM 0 H LEU A 11 3.586 8.130 -0.680 1.00 0.00 H new ATOM 0 HA LEU A 11 1.972 7.564 1.601 1.00 0.00 H new ATOM 0 HB2 LEU A 11 3.693 9.991 0.980 1.00 0.00 H new ATOM 0 HB3 LEU A 11 3.000 9.589 2.538 1.00 0.00 H new ATOM 0 HG LEU A 11 5.033 7.911 1.040 1.00 0.00 H new ATOM 0 HD11 LEU A 11 6.643 8.657 2.807 1.00 0.00 H new ATOM 0 HD12 LEU A 11 6.029 10.018 1.838 1.00 0.00 H new ATOM 0 HD13 LEU A 11 5.387 9.727 3.472 1.00 0.00 H new ATOM 0 HD21 LEU A 11 5.307 6.616 3.119 1.00 0.00 H new ATOM 0 HD22 LEU A 11 3.955 7.518 3.845 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.672 6.474 2.432 1.00 0.00 H new ATOM 151 N GLY A 12 -0.072 8.916 0.996 1.00 0.00 N ATOM 152 CA GLY A 12 -1.264 9.685 0.752 1.00 0.00 C ATOM 153 C GLY A 12 -1.868 9.274 -0.557 1.00 0.00 C ATOM 154 O GLY A 12 -2.145 10.120 -1.407 1.00 0.00 O ATOM 0 H GLY A 12 -0.243 8.057 1.518 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -1.980 9.530 1.559 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.026 10.749 0.736 1.00 0.00 H new ATOM 158 N CYS A 13 -2.094 7.953 -0.737 1.00 0.00 N ATOM 159 CA CYS A 13 -2.787 7.434 -1.888 1.00 0.00 C ATOM 160 C CYS A 13 -3.546 6.247 -1.373 1.00 0.00 C ATOM 161 O CYS A 13 -4.767 6.305 -1.238 1.00 0.00 O ATOM 162 CB CYS A 13 -1.842 7.060 -3.063 1.00 0.00 C ATOM 163 SG CYS A 13 -2.685 6.806 -4.664 1.00 0.00 S ATOM 0 H CYS A 13 -1.793 7.236 -0.077 1.00 0.00 H new ATOM 0 HA CYS A 13 -3.443 8.189 -2.322 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.099 7.849 -3.180 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.302 6.149 -2.803 1.00 0.00 H new ATOM 168 N GLY A 14 -2.836 5.141 -1.053 1.00 0.00 N ATOM 169 CA GLY A 14 -3.495 3.973 -0.524 1.00 0.00 C ATOM 170 C GLY A 14 -2.475 3.077 0.091 1.00 0.00 C ATOM 171 O GLY A 14 -1.357 3.495 0.386 1.00 0.00 O ATOM 0 H GLY A 14 -1.825 5.054 -1.157 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -4.238 4.264 0.219 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -4.027 3.449 -1.318 1.00 0.00 H new ATOM 175 N THR A 15 -2.858 1.797 0.314 1.00 0.00 N ATOM 176 CA THR A 15 -2.094 0.789 0.956 1.00 0.00 C ATOM 177 C THR A 15 -1.271 0.059 -0.077 1.00 0.00 C ATOM 178 O THR A 15 -1.263 0.431 -1.246 1.00 0.00 O ATOM 179 CB THR A 15 -3.050 -0.167 1.647 1.00 0.00 C ATOM 180 OG1 THR A 15 -4.046 -0.675 0.763 1.00 0.00 O ATOM 181 CG2 THR A 15 -3.735 0.553 2.829 1.00 0.00 C ATOM 0 H THR A 15 -3.772 1.456 0.018 1.00 0.00 H new ATOM 0 HA THR A 15 -1.420 1.225 1.694 1.00 0.00 H new ATOM 0 HB THR A 15 -2.463 -1.014 2.002 1.00 0.00 H new ATOM 0 HG1 THR A 15 -4.864 -0.866 1.267 1.00 0.00 H new ATOM 0 HG21 THR A 15 -4.421 -0.134 3.325 1.00 0.00 H new ATOM 0 HG22 THR A 15 -2.979 0.886 3.540 1.00 0.00 H new ATOM 0 HG23 THR A 15 -4.289 1.415 2.458 1.00 0.00 H new ATOM 189 N ALA A 16 -0.563 -1.014 0.336 1.00 0.00 N ATOM 190 CA ALA A 16 0.075 -1.913 -0.590 1.00 0.00 C ATOM 191 C ALA A 16 -0.085 -3.284 -0.022 1.00 0.00 C ATOM 192 O ALA A 16 -0.206 -3.465 1.188 1.00 0.00 O ATOM 193 CB ALA A 16 1.562 -1.615 -0.848 1.00 0.00 C ATOM 0 H ALA A 16 -0.431 -1.261 1.317 1.00 0.00 H new ATOM 0 HA ALA A 16 -0.399 -1.799 -1.565 1.00 0.00 H new ATOM 0 HB1 ALA A 16 1.961 -2.341 -1.557 1.00 0.00 H new ATOM 0 HB2 ALA A 16 1.666 -0.611 -1.259 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.114 -1.682 0.089 1.00 0.00 H new