USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 84 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 HIS : no HD1:sc= -2.3 K(o=-2.3,f=-3.1!) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= 1.3 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.330 0.000 0.000 1.00 13.00 N ATOM 2 CA GLY A 1 2.071 0.001 -1.247 1.00 45.03 C ATOM 3 C GLY A 1 1.281 -0.601 -2.392 1.00 64.22 C ATOM 4 O GLY A 1 1.627 -1.667 -2.902 1.00 64.31 O ATOM 0 H1 GLY A 1 1.913 0.422 0.751 1.00 13.00 H new ATOM 0 H2 GLY A 1 0.458 0.555 -0.114 1.00 13.00 H new ATOM 0 H3 GLY A 1 1.087 -0.978 0.258 1.00 13.00 H new ATOM 0 HA2 GLY A 1 2.349 1.024 -1.500 1.00 45.03 H new ATOM 0 HA3 GLY A 1 2.998 -0.558 -1.116 1.00 45.03 H new ATOM 8 N CYS A 2 0.216 0.082 -2.797 1.00 72.52 N ATOM 9 CA CYS A 2 -0.628 -0.393 -3.888 1.00 2.44 C ATOM 10 C CYS A 2 -0.378 0.414 -5.159 1.00 12.03 C ATOM 11 O CYS A 2 0.053 1.566 -5.101 1.00 42.13 O ATOM 12 CB CYS A 2 -2.104 -0.302 -3.495 1.00 23.43 C ATOM 13 SG CYS A 2 -2.465 -0.910 -1.816 1.00 4.34 S ATOM 0 H CYS A 2 -0.084 0.966 -2.386 1.00 72.52 H new ATOM 0 HA CYS A 2 -0.375 -1.435 -4.084 1.00 2.44 H new ATOM 0 HB2 CYS A 2 -2.426 0.737 -3.571 1.00 23.43 H new ATOM 0 HB3 CYS A 2 -2.696 -0.872 -4.211 1.00 23.43 H new ATOM 18 N HIS A 3 -0.653 -0.199 -6.306 1.00 22.34 N ATOM 19 CA HIS A 3 -0.459 0.462 -7.591 1.00 71.44 C ATOM 20 C HIS A 3 -1.679 0.273 -8.489 1.00 24.44 C ATOM 21 O HIS A 3 -2.293 -0.794 -8.501 1.00 34.15 O ATOM 22 CB HIS A 3 0.789 -0.084 -8.286 1.00 40.31 C ATOM 23 CG HIS A 3 0.838 -1.580 -8.342 1.00 50.53 C ATOM 24 ND1 HIS A 3 0.660 -2.295 -9.507 1.00 71.15 N ATOM 25 CD2 HIS A 3 1.048 -2.496 -7.368 1.00 42.33 C ATOM 26 CE1 HIS A 3 0.757 -3.587 -9.248 1.00 13.35 C ATOM 27 NE2 HIS A 3 0.993 -3.735 -7.956 1.00 74.35 N ATOM 0 H HIS A 3 -1.011 -1.152 -6.372 1.00 22.34 H new ATOM 0 HA HIS A 3 -0.326 1.528 -7.407 1.00 71.44 H new ATOM 0 HB2 HIS A 3 0.831 0.311 -9.301 1.00 40.31 H new ATOM 0 HB3 HIS A 3 1.674 0.281 -7.765 1.00 40.31 H new ATOM 0 HD2 HIS A 3 1.226 -2.290 -6.323 1.00 42.33 H new ATOM 0 HE1 HIS A 3 0.660 -4.385 -9.969 1.00 13.35 H new ATOM 0 HE2 HIS A 3 1.115 -4.626 -7.474 1.00 74.35 H new ATOM 35 N TYR A 4 -2.023 1.314 -9.237 1.00 52.23 N ATOM 36 CA TYR A 4 -3.171 1.264 -10.135 1.00 30.10 C ATOM 37 C TYR A 4 -2.785 0.656 -11.480 1.00 22.43 C ATOM 38 O TYR A 4 -2.093 1.282 -12.283 1.00 43.00 O ATOM 39 CB TYR A 4 -3.744 2.667 -10.343 1.00 72.30 C ATOM 40 CG TYR A 4 -5.255 2.704 -10.379 1.00 13.31 C ATOM 41 CD1 TYR A 4 -5.956 3.782 -9.851 1.00 44.32 C ATOM 42 CD2 TYR A 4 -5.983 1.662 -10.939 1.00 61.33 C ATOM 43 CE1 TYR A 4 -7.336 3.821 -9.881 1.00 72.30 C ATOM 44 CE2 TYR A 4 -7.363 1.692 -10.975 1.00 14.42 C ATOM 45 CZ TYR A 4 -8.036 2.774 -10.444 1.00 65.23 C ATOM 46 OH TYR A 4 -9.411 2.807 -10.476 1.00 42.45 O ATOM 0 H TYR A 4 -1.524 2.203 -9.240 1.00 52.23 H new ATOM 0 HA TYR A 4 -3.931 0.632 -9.676 1.00 30.10 H new ATOM 0 HB2 TYR A 4 -3.392 3.317 -9.542 1.00 72.30 H new ATOM 0 HB3 TYR A 4 -3.356 3.074 -11.277 1.00 72.30 H new ATOM 0 HD1 TYR A 4 -5.412 4.604 -9.409 1.00 44.32 H new ATOM 0 HD2 TYR A 4 -5.460 0.813 -11.354 1.00 61.33 H new ATOM 0 HE1 TYR A 4 -7.864 4.667 -9.466 1.00 72.30 H new ATOM 0 HE2 TYR A 4 -7.913 0.874 -11.416 1.00 14.42 H new ATOM 0 HH TYR A 4 -9.748 1.994 -10.907 1.00 42.45 H new ATOM 56 N THR A 5 -3.238 -0.571 -11.719 1.00 70.11 N ATOM 57 CA THR A 5 -2.941 -1.266 -12.965 1.00 62.11 C ATOM 58 C THR A 5 -4.142 -1.251 -13.903 1.00 52.12 C ATOM 59 O THR A 5 -5.279 -1.017 -13.492 1.00 3.33 O ATOM 60 CB THR A 5 -2.523 -2.726 -12.708 1.00 60.30 C ATOM 61 OG1 THR A 5 -3.605 -3.609 -13.026 1.00 11.32 O ATOM 62 CG2 THR A 5 -2.110 -2.924 -11.257 1.00 53.42 C ATOM 0 H THR A 5 -3.812 -1.104 -11.066 1.00 70.11 H new ATOM 0 HA THR A 5 -2.112 -0.735 -13.433 1.00 62.11 H new ATOM 0 HB THR A 5 -1.669 -2.954 -13.346 1.00 60.30 H new ATOM 0 HG1 THR A 5 -3.331 -4.535 -12.861 1.00 11.32 H new ATOM 0 HG21 THR A 5 -1.819 -3.963 -11.100 1.00 53.42 H new ATOM 0 HG22 THR A 5 -1.267 -2.272 -11.026 1.00 53.42 H new ATOM 0 HG23 THR A 5 -2.947 -2.679 -10.604 1.00 53.42 H new ATOM 70 N PRO A 6 -3.888 -1.507 -15.195 1.00 75.12 N ATOM 71 CA PRO A 6 -4.938 -1.530 -16.219 1.00 3.24 C ATOM 72 C PRO A 6 -5.873 -2.725 -16.064 1.00 4.40 C ATOM 73 O PRO A 6 -6.992 -2.720 -16.577 1.00 63.31 O ATOM 74 CB PRO A 6 -4.153 -1.631 -17.529 1.00 0.00 C ATOM 75 CG PRO A 6 -2.863 -2.272 -17.149 1.00 43.33 C ATOM 76 CD PRO A 6 -2.558 -1.795 -15.756 1.00 43.12 C ATOM 0 HA PRO A 6 -5.585 -0.654 -16.160 1.00 3.24 H new ATOM 0 HB2 PRO A 6 -4.689 -2.228 -18.267 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -3.992 -0.648 -17.971 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -2.943 -3.359 -17.181 1.00 43.33 H new ATOM 0 HG3 PRO A 6 -2.069 -1.991 -17.840 1.00 43.33 H new ATOM 0 HD2 PRO A 6 -2.034 -2.555 -15.177 1.00 43.12 H new ATOM 0 HD3 PRO A 6 -1.925 -0.908 -15.765 1.00 43.12 H new ATOM 84 N PHE A 7 -5.407 -3.746 -15.353 1.00 63.44 N ATOM 85 CA PHE A 7 -6.202 -4.949 -15.132 1.00 5.23 C ATOM 86 C PHE A 7 -6.907 -4.893 -13.780 1.00 3.13 C ATOM 87 O PHE A 7 -8.001 -5.431 -13.615 1.00 41.32 O ATOM 88 CB PHE A 7 -5.314 -6.193 -15.206 1.00 33.12 C ATOM 89 CG PHE A 7 -4.307 -6.146 -16.319 1.00 2.42 C ATOM 90 CD1 PHE A 7 -2.985 -5.819 -16.061 1.00 52.23 C ATOM 91 CD2 PHE A 7 -4.682 -6.427 -17.623 1.00 24.33 C ATOM 92 CE1 PHE A 7 -2.055 -5.774 -17.083 1.00 75.52 C ATOM 93 CE2 PHE A 7 -3.756 -6.385 -18.648 1.00 73.14 C ATOM 94 CZ PHE A 7 -2.442 -6.057 -18.379 1.00 20.04 C ATOM 0 H PHE A 7 -4.484 -3.765 -14.920 1.00 63.44 H new ATOM 0 HA PHE A 7 -6.959 -5.004 -15.915 1.00 5.23 H new ATOM 0 HB2 PHE A 7 -4.790 -6.312 -14.258 1.00 33.12 H new ATOM 0 HB3 PHE A 7 -5.945 -7.073 -15.335 1.00 33.12 H new ATOM 0 HD1 PHE A 7 -2.678 -5.597 -15.050 1.00 52.23 H new ATOM 0 HD2 PHE A 7 -5.709 -6.682 -17.841 1.00 24.33 H new ATOM 0 HE1 PHE A 7 -1.028 -5.518 -16.869 1.00 75.52 H new ATOM 0 HE2 PHE A 7 -4.060 -6.609 -19.660 1.00 73.14 H new ATOM 0 HZ PHE A 7 -1.718 -6.022 -19.180 1.00 20.04 H new ATOM 104 N GLY A 8 -6.270 -4.238 -12.813 1.00 52.24 N ATOM 105 CA GLY A 8 -6.850 -4.124 -11.488 1.00 11.20 C ATOM 106 C GLY A 8 -5.824 -3.753 -10.436 1.00 24.51 C ATOM 107 O GLY A 8 -4.703 -4.265 -10.444 1.00 32.35 O ATOM 0 H GLY A 8 -5.363 -3.785 -12.924 1.00 52.24 H new ATOM 0 HA2 GLY A 8 -7.638 -3.371 -11.503 1.00 11.20 H new ATOM 0 HA3 GLY A 8 -7.318 -5.070 -11.217 1.00 11.20 H new ATOM 111 N LEU A 9 -6.204 -2.861 -9.529 1.00 11.40 N ATOM 112 CA LEU A 9 -5.308 -2.420 -8.466 1.00 24.23 C ATOM 113 C LEU A 9 -4.755 -3.612 -7.691 1.00 34.25 C ATOM 114 O LEU A 9 -5.496 -4.527 -7.329 1.00 13.23 O ATOM 115 CB LEU A 9 -6.040 -1.473 -7.514 1.00 31.24 C ATOM 116 CG LEU A 9 -5.895 0.020 -7.809 1.00 53.10 C ATOM 117 CD1 LEU A 9 -7.191 0.754 -7.499 1.00 22.32 C ATOM 118 CD2 LEU A 9 -4.741 0.612 -7.013 1.00 33.32 C ATOM 0 H LEU A 9 -7.127 -2.428 -9.508 1.00 11.40 H new ATOM 0 HA LEU A 9 -4.474 -1.889 -8.925 1.00 24.23 H new ATOM 0 HB2 LEU A 9 -7.101 -1.724 -7.528 1.00 31.24 H new ATOM 0 HB3 LEU A 9 -5.682 -1.659 -6.502 1.00 31.24 H new ATOM 0 HG LEU A 9 -5.678 0.141 -8.870 1.00 53.10 H new ATOM 0 HD11 LEU A 9 -7.069 1.815 -7.715 1.00 22.32 H new ATOM 0 HD12 LEU A 9 -7.995 0.349 -8.114 1.00 22.32 H new ATOM 0 HD13 LEU A 9 -7.439 0.625 -6.446 1.00 22.32 H new ATOM 0 HD21 LEU A 9 -4.653 1.675 -7.236 1.00 33.32 H new ATOM 0 HD22 LEU A 9 -4.928 0.479 -5.947 1.00 33.32 H new ATOM 0 HD23 LEU A 9 -3.814 0.106 -7.285 1.00 33.32 H new ATOM 130 N ILE A 10 -3.451 -3.594 -7.437 1.00 52.24 N ATOM 131 CA ILE A 10 -2.801 -4.671 -6.702 1.00 60.41 C ATOM 132 C ILE A 10 -1.916 -4.121 -5.589 1.00 63.30 C ATOM 133 O ILE A 10 -1.277 -3.080 -5.746 1.00 15.14 O ATOM 134 CB ILE A 10 -1.948 -5.553 -7.633 1.00 23.11 C ATOM 135 CG1 ILE A 10 -2.822 -6.177 -8.723 1.00 22.44 C ATOM 136 CG2 ILE A 10 -1.236 -6.634 -6.833 1.00 72.10 C ATOM 137 CD1 ILE A 10 -2.138 -6.266 -10.069 1.00 1.11 C ATOM 0 H ILE A 10 -2.824 -2.845 -7.730 1.00 52.24 H new ATOM 0 HA ILE A 10 -3.594 -5.278 -6.265 1.00 60.41 H new ATOM 0 HB ILE A 10 -1.195 -4.928 -8.112 1.00 23.11 H new ATOM 0 HG12 ILE A 10 -3.121 -7.177 -8.410 1.00 22.44 H new ATOM 0 HG13 ILE A 10 -3.734 -5.590 -8.826 1.00 22.44 H new ATOM 0 HG21 ILE A 10 -0.637 -7.249 -7.505 1.00 72.10 H new ATOM 0 HG22 ILE A 10 -0.587 -6.169 -6.091 1.00 72.10 H new ATOM 0 HG23 ILE A 10 -1.973 -7.259 -6.329 1.00 72.10 H new ATOM 0 HD11 ILE A 10 -2.816 -6.718 -10.793 1.00 1.11 H new ATOM 0 HD12 ILE A 10 -1.864 -5.266 -10.405 1.00 1.11 H new ATOM 0 HD13 ILE A 10 -1.240 -6.878 -9.981 1.00 1.11 H new ATOM 149 N CYS A 11 -1.880 -4.829 -4.465 1.00 11.33 N ATOM 150 CA CYS A 11 -1.072 -4.413 -3.325 1.00 31.34 C ATOM 151 C CYS A 11 -0.170 -5.551 -2.854 1.00 12.31 C ATOM 152 O CYS A 11 -0.558 -6.719 -2.886 1.00 44.15 O ATOM 153 CB CYS A 11 -1.972 -3.953 -2.176 1.00 42.40 C ATOM 154 SG CYS A 11 -1.374 -2.463 -1.314 1.00 65.24 S ATOM 0 H CYS A 11 -2.401 -5.694 -4.319 1.00 11.33 H new ATOM 0 HA CYS A 11 -0.443 -3.581 -3.641 1.00 31.34 H new ATOM 0 HB2 CYS A 11 -2.971 -3.758 -2.567 1.00 42.40 H new ATOM 0 HB3 CYS A 11 -2.065 -4.765 -1.454 1.00 42.40 H new ATOM 159 N PHE A 12 1.035 -5.200 -2.416 1.00 73.42 N ATOM 160 CA PHE A 12 1.993 -6.191 -1.939 1.00 74.13 C ATOM 161 C PHE A 12 2.771 -5.661 -0.739 1.00 20.03 C ATOM 162 O PHE A 12 3.931 -5.269 -0.863 1.00 32.53 O ATOM 163 CB PHE A 12 2.961 -6.576 -3.060 1.00 1.13 C ATOM 164 CG PHE A 12 2.524 -7.781 -3.842 1.00 22.41 C ATOM 165 CD1 PHE A 12 1.493 -7.690 -4.762 1.00 54.04 C ATOM 166 CD2 PHE A 12 3.145 -9.006 -3.656 1.00 72.33 C ATOM 167 CE1 PHE A 12 1.088 -8.797 -5.484 1.00 64.31 C ATOM 168 CE2 PHE A 12 2.745 -10.117 -4.375 1.00 42.24 C ATOM 169 CZ PHE A 12 1.715 -10.013 -5.289 1.00 50.45 C ATOM 0 H PHE A 12 1.371 -4.238 -2.382 1.00 73.42 H new ATOM 0 HA PHE A 12 1.438 -7.076 -1.628 1.00 74.13 H new ATOM 0 HB2 PHE A 12 3.071 -5.732 -3.740 1.00 1.13 H new ATOM 0 HB3 PHE A 12 3.944 -6.769 -2.630 1.00 1.13 H new ATOM 0 HD1 PHE A 12 0.999 -6.742 -4.917 1.00 54.04 H new ATOM 0 HD2 PHE A 12 3.950 -9.094 -2.942 1.00 72.33 H new ATOM 0 HE1 PHE A 12 0.283 -8.712 -6.199 1.00 64.31 H new ATOM 0 HE2 PHE A 12 3.238 -11.066 -4.222 1.00 42.24 H new ATOM 0 HZ PHE A 12 1.400 -10.880 -5.850 1.00 50.45 H new TER 179 PHE A 12