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 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot -160:sc= 0.0366 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.346 1.709 -3.743 1.00 0.00 N ATOM 2 CA CYS A 1 -1.532 2.384 -4.217 1.00 0.00 C ATOM 3 C CYS A 1 -2.557 1.334 -4.549 1.00 0.00 C ATOM 4 O CYS A 1 -2.916 1.156 -5.713 1.00 0.00 O ATOM 5 CB CYS A 1 -1.287 3.199 -5.523 1.00 0.00 C ATOM 6 SG CYS A 1 -0.215 4.663 -5.365 1.00 0.00 S ATOM 0 H3 CYS A 1 0.382 2.412 -3.505 1.00 0.00 H new ATOM 0 HA CYS A 1 -1.850 3.072 -3.434 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -0.850 2.532 -6.266 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.253 3.521 -5.912 1.00 0.00 H new ATOM 11 N VAL A 2 -3.075 0.618 -3.526 1.00 0.00 N ATOM 12 CA VAL A 2 -4.206 -0.272 -3.690 1.00 0.00 C ATOM 13 C VAL A 2 -5.122 0.041 -2.538 1.00 0.00 C ATOM 14 O VAL A 2 -4.902 1.005 -1.807 1.00 0.00 O ATOM 15 CB VAL A 2 -3.862 -1.764 -3.740 1.00 0.00 C ATOM 16 CG1 VAL A 2 -3.094 -2.063 -5.045 1.00 0.00 C ATOM 17 CG2 VAL A 2 -3.047 -2.184 -2.503 1.00 0.00 C ATOM 0 H VAL A 2 -2.710 0.653 -2.574 1.00 0.00 H new ATOM 0 HA VAL A 2 -4.663 -0.098 -4.664 1.00 0.00 H new ATOM 0 HB VAL A 2 -4.783 -2.347 -3.729 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -2.846 -3.124 -5.086 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -3.716 -1.802 -5.901 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -2.177 -1.475 -5.070 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.816 -3.248 -2.563 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -2.119 -1.613 -2.467 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -3.628 -1.990 -1.601 1.00 0.00 H new ATOM 27 N TRP A 3 -6.196 -0.765 -2.368 1.00 0.00 N ATOM 28 CA TRP A 3 -7.116 -0.642 -1.270 1.00 0.00 C ATOM 29 C TRP A 3 -7.173 -1.999 -0.629 1.00 0.00 C ATOM 30 O TRP A 3 -7.150 -3.023 -1.309 1.00 0.00 O ATOM 31 CB TRP A 3 -8.538 -0.220 -1.724 1.00 0.00 C ATOM 32 CG TRP A 3 -9.536 -0.021 -0.594 1.00 0.00 C ATOM 33 CD1 TRP A 3 -9.519 0.922 0.396 1.00 0.00 C ATOM 34 CD2 TRP A 3 -10.651 -0.886 -0.315 1.00 0.00 C ATOM 35 NE1 TRP A 3 -10.569 0.722 1.264 1.00 0.00 N ATOM 36 CE2 TRP A 3 -11.275 -0.388 0.849 1.00 0.00 C ATOM 37 CE3 TRP A 3 -11.132 -2.022 -0.960 1.00 0.00 C ATOM 38 CZ2 TRP A 3 -12.398 -1.016 1.383 1.00 0.00 C ATOM 39 CZ3 TRP A 3 -12.260 -2.656 -0.421 1.00 0.00 C ATOM 40 CH2 TRP A 3 -12.885 -2.160 0.732 1.00 0.00 C ATOM 0 H TRP A 3 -6.430 -1.521 -3.011 1.00 0.00 H new ATOM 0 HA TRP A 3 -6.775 0.136 -0.587 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -8.463 0.708 -2.291 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -8.927 -0.978 -2.404 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -8.787 1.711 0.484 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -10.788 1.298 2.077 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -10.651 -2.403 -1.849 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -12.879 -0.634 2.271 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -12.654 -3.540 -0.901 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -13.754 -2.666 1.125 1.00 0.00 H new ATOM 51 N GLY A 4 -7.254 -2.009 0.723 1.00 0.00 N ATOM 52 CA GLY A 4 -7.439 -3.200 1.512 1.00 0.00 C ATOM 53 C GLY A 4 -6.148 -3.950 1.620 1.00 0.00 C ATOM 54 O GLY A 4 -6.055 -5.094 1.181 1.00 0.00 O ATOM 0 H GLY A 4 -7.189 -1.160 1.285 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -7.799 -2.935 2.506 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -8.200 -3.833 1.056 1.00 0.00 H new ATOM 58 N GLY A 5 -5.120 -3.299 2.210 1.00 0.00 N ATOM 59 CA GLY A 5 -3.799 -3.856 2.321 1.00 0.00 C ATOM 60 C GLY A 5 -3.286 -3.592 3.693 1.00 0.00 C ATOM 61 O GLY A 5 -3.911 -2.898 4.494 1.00 0.00 O ATOM 0 H GLY A 5 -5.209 -2.368 2.618 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -3.823 -4.928 2.126 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -3.137 -3.411 1.578 1.00 0.00 H new ATOM 65 N ASP A 6 -2.107 -4.182 3.984 1.00 0.00 N ATOM 66 CA ASP A 6 -1.517 -4.219 5.297 1.00 0.00 C ATOM 67 C ASP A 6 -0.670 -2.999 5.519 1.00 0.00 C ATOM 68 O ASP A 6 -0.691 -2.424 6.606 1.00 0.00 O ATOM 69 CB ASP A 6 -0.611 -5.464 5.492 1.00 0.00 C ATOM 70 CG ASP A 6 -1.427 -6.737 5.265 1.00 0.00 C ATOM 71 OD1 ASP A 6 -2.386 -6.974 6.048 1.00 0.00 O ATOM 72 OD2 ASP A 6 -1.101 -7.487 4.306 1.00 0.00 O ATOM 0 H ASP A 6 -1.541 -4.652 3.278 1.00 0.00 H new ATOM 0 HA ASP A 6 -2.341 -4.259 6.010 1.00 0.00 H new ATOM 0 HB2 ASP A 6 0.227 -5.429 4.795 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -0.190 -5.465 6.497 1.00 0.00 H new ATOM 77 N CYS A 7 0.117 -2.594 4.491 1.00 0.00 N ATOM 78 CA CYS A 7 1.153 -1.602 4.639 1.00 0.00 C ATOM 79 C CYS A 7 0.787 -0.437 3.760 1.00 0.00 C ATOM 80 O CYS A 7 -0.350 0.028 3.817 1.00 0.00 O ATOM 81 CB CYS A 7 2.560 -2.168 4.321 1.00 0.00 C ATOM 82 SG CYS A 7 3.006 -3.546 5.421 1.00 0.00 S ATOM 0 H CYS A 7 0.032 -2.961 3.543 1.00 0.00 H new ATOM 0 HA CYS A 7 1.216 -1.277 5.678 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.589 -2.507 3.285 1.00 0.00 H new ATOM 0 HB3 CYS A 7 3.300 -1.374 4.417 1.00 0.00 H new ATOM 0 HG CYS A 7 4.190 -3.983 5.111 1.00 0.00 H new ATOM 87 N THR A 8 1.749 0.092 2.966 1.00 0.00 N ATOM 88 CA THR A 8 1.605 1.333 2.246 1.00 0.00 C ATOM 89 C THR A 8 2.363 1.127 0.963 1.00 0.00 C ATOM 90 O THR A 8 3.398 0.462 0.970 1.00 0.00 O ATOM 91 CB THR A 8 2.194 2.513 3.022 1.00 0.00 C ATOM 92 OG1 THR A 8 1.619 2.590 4.322 1.00 0.00 O ATOM 93 CG2 THR A 8 1.966 3.861 2.313 1.00 0.00 C ATOM 0 H THR A 8 2.653 -0.357 2.821 1.00 0.00 H new ATOM 0 HA THR A 8 0.554 1.574 2.083 1.00 0.00 H new ATOM 0 HB THR A 8 3.267 2.332 3.084 1.00 0.00 H new ATOM 0 HG1 THR A 8 2.007 3.348 4.807 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.404 4.663 2.907 1.00 0.00 H new ATOM 0 HG22 THR A 8 2.436 3.839 1.330 1.00 0.00 H new ATOM 0 HG23 THR A 8 0.896 4.036 2.200 1.00 0.00 H new ATOM 101 N ASP A 9 1.879 1.705 -0.174 1.00 0.00 N ATOM 102 CA ASP A 9 2.660 1.819 -1.390 1.00 0.00 C ATOM 103 C ASP A 9 3.390 3.132 -1.242 1.00 0.00 C ATOM 104 O ASP A 9 4.390 3.203 -0.527 1.00 0.00 O ATOM 105 CB ASP A 9 1.886 1.652 -2.756 1.00 0.00 C ATOM 106 CG ASP A 9 0.527 2.309 -2.897 1.00 0.00 C ATOM 107 OD1 ASP A 9 0.221 3.325 -2.280 1.00 0.00 O ATOM 0 H ASP A 9 0.940 2.095 -0.249 1.00 0.00 H new ATOM 0 HA ASP A 9 3.336 0.969 -1.479 1.00 0.00 H new ATOM 0 HB2 ASP A 9 2.526 2.038 -3.550 1.00 0.00 H new ATOM 0 HB3 ASP A 9 1.760 0.585 -2.938 1.00 0.00 H new ATOM 112 N PHE A 10 2.857 4.202 -1.863 1.00 0.00 N ATOM 113 CA PHE A 10 3.231 5.572 -1.635 1.00 0.00 C ATOM 114 C PHE A 10 2.322 6.071 -0.549 1.00 0.00 C ATOM 115 O PHE A 10 1.186 5.615 -0.419 1.00 0.00 O ATOM 116 CB PHE A 10 2.998 6.458 -2.879 1.00 0.00 C ATOM 117 CG PHE A 10 4.017 6.123 -3.933 1.00 0.00 C ATOM 118 CD1 PHE A 10 5.280 6.741 -3.920 1.00 0.00 C ATOM 119 CD2 PHE A 10 3.732 5.179 -4.937 1.00 0.00 C ATOM 120 CE1 PHE A 10 6.239 6.423 -4.892 1.00 0.00 C ATOM 121 CE2 PHE A 10 4.688 4.860 -5.908 1.00 0.00 C ATOM 122 CZ PHE A 10 5.942 5.483 -5.887 1.00 0.00 C ATOM 0 H PHE A 10 2.123 4.108 -2.565 1.00 0.00 H new ATOM 0 HA PHE A 10 4.291 5.621 -1.384 1.00 0.00 H new ATOM 0 HB2 PHE A 10 1.992 6.300 -3.268 1.00 0.00 H new ATOM 0 HB3 PHE A 10 3.073 7.511 -2.608 1.00 0.00 H new ATOM 0 HD1 PHE A 10 5.513 7.467 -3.155 1.00 0.00 H new ATOM 0 HD2 PHE A 10 2.766 4.696 -4.958 1.00 0.00 H new ATOM 0 HE1 PHE A 10 7.206 6.903 -4.874 1.00 0.00 H new ATOM 0 HE2 PHE A 10 4.459 4.133 -6.673 1.00 0.00 H new ATOM 0 HZ PHE A 10 6.679 5.239 -6.637 1.00 0.00 H new ATOM 132 N LEU A 11 2.822 7.024 0.273 1.00 0.00 N ATOM 133 CA LEU A 11 2.098 7.541 1.407 1.00 0.00 C ATOM 134 C LEU A 11 1.190 8.634 0.923 1.00 0.00 C ATOM 135 O LEU A 11 1.633 9.573 0.260 1.00 0.00 O ATOM 136 CB LEU A 11 3.040 8.087 2.507 1.00 0.00 C ATOM 137 CG LEU A 11 2.349 8.553 3.814 1.00 0.00 C ATOM 138 CD1 LEU A 11 1.583 7.416 4.523 1.00 0.00 C ATOM 139 CD2 LEU A 11 3.368 9.202 4.769 1.00 0.00 C ATOM 0 H LEU A 11 3.744 7.442 0.148 1.00 0.00 H new ATOM 0 HA LEU A 11 1.528 6.728 1.856 1.00 0.00 H new ATOM 0 HB2 LEU A 11 3.764 7.312 2.757 1.00 0.00 H new ATOM 0 HB3 LEU A 11 3.601 8.926 2.095 1.00 0.00 H new ATOM 0 HG LEU A 11 1.608 9.299 3.528 1.00 0.00 H new ATOM 0 HD11 LEU A 11 1.120 7.801 5.432 1.00 0.00 H new ATOM 0 HD12 LEU A 11 0.811 7.028 3.859 1.00 0.00 H new ATOM 0 HD13 LEU A 11 2.276 6.615 4.780 1.00 0.00 H new ATOM 0 HD21 LEU A 11 2.861 9.521 5.680 1.00 0.00 H new ATOM 0 HD22 LEU A 11 4.143 8.478 5.020 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.822 10.066 4.284 1.00 0.00 H new ATOM 151 N GLY A 12 -0.121 8.499 1.232 1.00 0.00 N ATOM 152 CA GLY A 12 -1.147 9.422 0.809 1.00 0.00 C ATOM 153 C GLY A 12 -1.928 8.827 -0.324 1.00 0.00 C ATOM 154 O GLY A 12 -3.043 9.263 -0.605 1.00 0.00 O ATOM 0 H GLY A 12 -0.479 7.726 1.792 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -1.812 9.648 1.642 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -0.696 10.364 0.497 1.00 0.00 H new ATOM 158 N CYS A 13 -1.350 7.811 -1.013 1.00 0.00 N ATOM 159 CA CYS A 13 -1.935 7.182 -2.170 1.00 0.00 C ATOM 160 C CYS A 13 -2.849 6.085 -1.698 1.00 0.00 C ATOM 161 O CYS A 13 -4.068 6.182 -1.833 1.00 0.00 O ATOM 162 CB CYS A 13 -0.850 6.608 -3.116 1.00 0.00 C ATOM 163 SG CYS A 13 -1.479 6.128 -4.754 1.00 0.00 S ATOM 0 H CYS A 13 -0.446 7.416 -0.755 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.494 7.926 -2.738 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.063 7.351 -3.243 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.393 5.738 -2.644 1.00 0.00 H new ATOM 168 N GLY A 14 -2.269 5.012 -1.117 1.00 0.00 N ATOM 169 CA GLY A 14 -3.061 3.908 -0.644 1.00 0.00 C ATOM 170 C GLY A 14 -2.168 2.961 0.086 1.00 0.00 C ATOM 171 O GLY A 14 -1.042 3.297 0.449 1.00 0.00 O ATOM 0 H GLY A 14 -1.264 4.908 -0.975 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -3.853 4.265 0.014 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -3.545 3.404 -1.480 1.00 0.00 H new ATOM 175 N THR A 15 -2.676 1.729 0.324 1.00 0.00 N ATOM 176 CA THR A 15 -2.038 0.681 1.039 1.00 0.00 C ATOM 177 C THR A 15 -1.216 -0.139 0.073 1.00 0.00 C ATOM 178 O THR A 15 -1.083 0.217 -1.094 1.00 0.00 O ATOM 179 CB THR A 15 -3.113 -0.169 1.692 1.00 0.00 C ATOM 180 OG1 THR A 15 -4.125 -0.572 0.772 1.00 0.00 O ATOM 181 CG2 THR A 15 -3.758 0.619 2.852 1.00 0.00 C ATOM 0 H THR A 15 -3.600 1.459 -0.013 1.00 0.00 H new ATOM 0 HA THR A 15 -1.375 1.075 1.809 1.00 0.00 H new ATOM 0 HB THR A 15 -2.631 -1.073 2.064 1.00 0.00 H new ATOM 0 HG1 THR A 15 -4.932 -0.830 1.265 1.00 0.00 H new ATOM 0 HG21 THR A 15 -4.530 0.009 3.321 1.00 0.00 H new ATOM 0 HG22 THR A 15 -2.996 0.870 3.590 1.00 0.00 H new ATOM 0 HG23 THR A 15 -4.204 1.535 2.466 1.00 0.00 H new ATOM 189 N ALA A 16 -0.643 -1.269 0.546 1.00 0.00 N ATOM 190 CA ALA A 16 -0.015 -2.228 -0.322 1.00 0.00 C ATOM 191 C ALA A 16 -0.202 -3.565 0.315 1.00 0.00 C ATOM 192 O ALA A 16 -0.306 -3.680 1.534 1.00 0.00 O ATOM 193 CB ALA A 16 1.481 -1.986 -0.583 1.00 0.00 C ATOM 0 H ALA A 16 -0.615 -1.519 1.535 1.00 0.00 H new ATOM 0 HA ALA A 16 -0.483 -2.147 -1.303 1.00 0.00 H new ATOM 0 HB1 ALA A 16 1.864 -2.760 -1.248 1.00 0.00 H new ATOM 0 HB2 ALA A 16 1.616 -1.009 -1.048 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.025 -2.017 0.361 1.00 0.00 H new