USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 76 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 VAL N :NH3+ -120:sc= -0.296 (180deg=-0.589) USER MOD Single : A 9 HIS : no HE2:sc= 0.537 K(o=0.54,f=-4.7!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 7.696 2.623 6.734 1.00 0.00 N ATOM 2 CA VAL A 1 6.256 2.529 6.892 1.00 0.00 C ATOM 3 C VAL A 1 5.698 1.696 5.734 1.00 0.00 C ATOM 4 O VAL A 1 6.464 1.210 4.902 1.00 0.00 O ATOM 5 CB VAL A 1 5.627 3.935 6.978 1.00 0.00 C ATOM 6 CG1 VAL A 1 6.174 4.699 8.192 1.00 0.00 C ATOM 7 CG2 VAL A 1 5.855 4.762 5.705 1.00 0.00 C ATOM 0 H1 VAL A 1 8.164 2.210 7.566 1.00 0.00 H new ATOM 0 H2 VAL A 1 7.986 2.105 5.880 1.00 0.00 H new ATOM 0 H3 VAL A 1 7.971 3.622 6.643 1.00 0.00 H new ATOM 0 HA VAL A 1 6.002 2.029 7.827 1.00 0.00 H new ATOM 0 HB VAL A 1 4.553 3.788 7.089 1.00 0.00 H new ATOM 0 HG11 VAL A 1 5.718 5.688 8.235 1.00 0.00 H new ATOM 0 HG12 VAL A 1 5.938 4.151 9.104 1.00 0.00 H new ATOM 0 HG13 VAL A 1 7.255 4.801 8.100 1.00 0.00 H new ATOM 0 HG21 VAL A 1 5.392 5.742 5.820 1.00 0.00 H new ATOM 0 HG22 VAL A 1 6.925 4.884 5.537 1.00 0.00 H new ATOM 0 HG23 VAL A 1 5.410 4.248 4.853 1.00 0.00 H new ATOM 17 N CYS A 2 4.375 1.542 5.671 1.00 0.00 N ATOM 18 CA CYS A 2 3.669 0.897 4.576 1.00 0.00 C ATOM 19 C CYS A 2 2.323 1.597 4.438 1.00 0.00 C ATOM 20 O CYS A 2 1.967 2.378 5.322 1.00 0.00 O ATOM 21 CB CYS A 2 3.478 -0.591 4.878 1.00 0.00 C ATOM 22 SG CYS A 2 3.000 -1.524 3.422 1.00 0.00 S ATOM 0 H CYS A 2 3.751 1.875 6.406 1.00 0.00 H new ATOM 0 HA CYS A 2 4.234 0.972 3.647 1.00 0.00 H new ATOM 0 HB2 CYS A 2 4.405 -1.000 5.281 1.00 0.00 H new ATOM 0 HB3 CYS A 2 2.716 -0.708 5.649 1.00 0.00 H new ATOM 26 N CYS A 3 1.578 1.354 3.356 1.00 0.00 N ATOM 27 CA CYS A 3 0.312 2.025 3.127 1.00 0.00 C ATOM 28 C CYS A 3 -0.767 1.094 3.672 1.00 0.00 C ATOM 29 O CYS A 3 -0.734 -0.092 3.332 1.00 0.00 O ATOM 30 CB CYS A 3 0.092 2.348 1.643 1.00 0.00 C ATOM 31 SG CYS A 3 1.535 2.379 0.551 1.00 0.00 S ATOM 0 H CYS A 3 1.839 0.692 2.625 1.00 0.00 H new ATOM 0 HA CYS A 3 0.287 2.990 3.633 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.612 1.617 1.244 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.392 3.323 1.583 1.00 0.00 H new ATOM 35 N PRO A 4 -1.673 1.589 4.533 1.00 0.00 N ATOM 36 CA PRO A 4 -2.645 0.763 5.231 1.00 0.00 C ATOM 37 C PRO A 4 -3.573 0.084 4.230 1.00 0.00 C ATOM 38 O PRO A 4 -3.808 0.625 3.155 1.00 0.00 O ATOM 39 CB PRO A 4 -3.420 1.716 6.146 1.00 0.00 C ATOM 40 CG PRO A 4 -3.280 3.071 5.455 1.00 0.00 C ATOM 41 CD PRO A 4 -1.883 2.994 4.844 1.00 0.00 C ATOM 0 HA PRO A 4 -2.169 -0.031 5.806 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -4.465 1.420 6.240 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -3.002 1.734 7.152 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -4.047 3.219 4.695 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -3.368 3.897 6.161 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -1.812 3.609 3.947 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -1.129 3.359 5.541 1.00 0.00 H new ATOM 46 N PHE A 5 -4.126 -1.077 4.592 1.00 0.00 N ATOM 47 CA PHE A 5 -5.116 -1.804 3.811 1.00 0.00 C ATOM 48 C PHE A 5 -6.144 -0.858 3.184 1.00 0.00 C ATOM 49 O PHE A 5 -6.318 -0.838 1.967 1.00 0.00 O ATOM 50 CB PHE A 5 -5.774 -2.845 4.725 1.00 0.00 C ATOM 51 CG PHE A 5 -6.685 -3.814 4.006 1.00 0.00 C ATOM 52 CD1 PHE A 5 -6.157 -5.008 3.488 1.00 0.00 C ATOM 53 CD2 PHE A 5 -8.053 -3.525 3.850 1.00 0.00 C ATOM 54 CE1 PHE A 5 -6.997 -5.926 2.834 1.00 0.00 C ATOM 55 CE2 PHE A 5 -8.893 -4.439 3.189 1.00 0.00 C ATOM 56 CZ PHE A 5 -8.366 -5.642 2.686 1.00 0.00 C ATOM 0 H PHE A 5 -3.886 -1.547 5.465 1.00 0.00 H new ATOM 0 HA PHE A 5 -4.631 -2.310 2.976 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -4.993 -3.409 5.236 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -6.348 -2.327 5.493 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -5.103 -5.221 3.592 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -8.458 -2.602 4.238 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -6.591 -6.848 2.446 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -9.943 -4.217 3.068 1.00 0.00 H new ATOM 0 HZ PHE A 5 -9.013 -6.348 2.186 1.00 0.00 H new ATOM 65 N GLY A 6 -6.781 -0.023 4.008 1.00 0.00 N ATOM 66 CA GLY A 6 -7.659 1.035 3.532 1.00 0.00 C ATOM 67 C GLY A 6 -6.845 2.217 3.002 1.00 0.00 C ATOM 68 O GLY A 6 -6.912 3.309 3.561 1.00 0.00 O ATOM 0 H GLY A 6 -6.699 -0.066 5.024 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -8.306 0.650 2.744 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -8.308 1.368 4.342 1.00 0.00 H new ATOM 72 N GLY A 7 -6.072 2.004 1.935 1.00 0.00 N ATOM 73 CA GLY A 7 -5.216 3.037 1.361 1.00 0.00 C ATOM 74 C GLY A 7 -4.303 2.496 0.261 1.00 0.00 C ATOM 75 O GLY A 7 -4.023 3.193 -0.712 1.00 0.00 O ATOM 0 H GLY A 7 -6.024 1.110 1.447 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.838 3.834 0.953 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -4.607 3.479 2.149 1.00 0.00 H new ATOM 79 N CYS A 8 -3.818 1.265 0.427 1.00 0.00 N ATOM 80 CA CYS A 8 -2.967 0.581 -0.534 1.00 0.00 C ATOM 81 C CYS A 8 -3.594 0.565 -1.933 1.00 0.00 C ATOM 82 O CYS A 8 -4.802 0.393 -2.076 1.00 0.00 O ATOM 83 CB CYS A 8 -2.683 -0.842 -0.039 1.00 0.00 C ATOM 84 SG CYS A 8 -2.140 -1.964 -1.346 1.00 0.00 S ATOM 0 H CYS A 8 -4.014 0.706 1.257 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.026 1.126 -0.617 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.918 -0.803 0.736 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.585 -1.244 0.423 1.00 0.00 H new ATOM 88 N HIS A 9 -2.755 0.738 -2.959 1.00 0.00 N ATOM 89 CA HIS A 9 -3.104 0.614 -4.361 1.00 0.00 C ATOM 90 C HIS A 9 -1.923 -0.092 -5.027 1.00 0.00 C ATOM 91 O HIS A 9 -1.019 -0.561 -4.333 1.00 0.00 O ATOM 92 CB HIS A 9 -3.376 2.010 -4.949 1.00 0.00 C ATOM 93 CG HIS A 9 -4.750 2.153 -5.553 1.00 0.00 C ATOM 94 ND1 HIS A 9 -5.030 2.230 -6.896 1.00 0.00 N ATOM 95 CD2 HIS A 9 -5.939 2.221 -4.877 1.00 0.00 C ATOM 96 CE1 HIS A 9 -6.361 2.333 -7.031 1.00 0.00 C ATOM 97 NE2 HIS A 9 -6.960 2.337 -5.828 1.00 0.00 N ATOM 0 H HIS A 9 -1.774 0.978 -2.819 1.00 0.00 H new ATOM 0 HA HIS A 9 -4.014 0.037 -4.523 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -3.254 2.756 -4.164 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -2.628 2.226 -5.712 1.00 0.00 H new ATOM 0 HD1 HIS A 9 -4.348 2.212 -7.654 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -6.066 2.191 -3.805 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -6.879 2.403 -7.976 1.00 0.00 H new ATOM 104 N GLU A 10 -1.889 -0.123 -6.355 1.00 0.00 N ATOM 105 CA GLU A 10 -0.842 -0.782 -7.132 1.00 0.00 C ATOM 106 C GLU A 10 0.517 -0.194 -6.777 1.00 0.00 C ATOM 107 O GLU A 10 1.530 -0.883 -6.700 1.00 0.00 O ATOM 108 CB GLU A 10 -1.081 -0.598 -8.643 1.00 0.00 C ATOM 109 CG GLU A 10 -2.560 -0.631 -9.043 1.00 0.00 C ATOM 110 CD GLU A 10 -3.220 0.740 -9.042 1.00 0.00 C ATOM 111 OE1 GLU A 10 -2.814 1.565 -8.192 1.00 0.00 O ATOM 112 OE2 GLU A 10 -4.171 0.939 -9.822 1.00 0.00 O ATOM 0 H GLU A 10 -2.603 0.318 -6.935 1.00 0.00 H new ATOM 0 HA GLU A 10 -0.865 -1.845 -6.892 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -0.650 0.353 -8.956 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -0.550 -1.382 -9.184 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -2.649 -1.068 -10.038 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -3.099 -1.285 -8.358 1.00 0.00 H new ATOM 117 N LEU A 11 0.504 1.120 -6.573 1.00 0.00 N ATOM 118 CA LEU A 11 1.659 1.920 -6.233 1.00 0.00 C ATOM 119 C LEU A 11 2.297 1.456 -4.918 1.00 0.00 C ATOM 120 O LEU A 11 3.489 1.674 -4.699 1.00 0.00 O ATOM 121 CB LEU A 11 1.205 3.382 -6.127 1.00 0.00 C ATOM 122 CG LEU A 11 1.187 4.130 -7.470 1.00 0.00 C ATOM 123 CD1 LEU A 11 0.165 3.555 -8.457 1.00 0.00 C ATOM 124 CD2 LEU A 11 0.864 5.607 -7.214 1.00 0.00 C ATOM 0 H LEU A 11 -0.351 1.672 -6.645 1.00 0.00 H new ATOM 0 HA LEU A 11 2.419 1.812 -7.007 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.205 3.411 -5.693 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.866 3.908 -5.439 1.00 0.00 H new ATOM 0 HG LEU A 11 2.172 4.014 -7.921 1.00 0.00 H new ATOM 0 HD11 LEU A 11 0.198 4.123 -9.387 1.00 0.00 H new ATOM 0 HD12 LEU A 11 0.404 2.511 -8.661 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -0.834 3.621 -8.026 1.00 0.00 H new ATOM 0 HD21 LEU A 11 0.849 6.146 -8.161 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -0.112 5.688 -6.735 1.00 0.00 H new ATOM 0 HD23 LEU A 11 1.625 6.038 -6.563 1.00 0.00 H new ATOM 135 N CYS A 12 1.515 0.861 -4.012 1.00 0.00 N ATOM 136 CA CYS A 12 2.012 0.541 -2.686 1.00 0.00 C ATOM 137 C CYS A 12 2.809 -0.762 -2.704 1.00 0.00 C ATOM 138 O CYS A 12 2.237 -1.843 -2.611 1.00 0.00 O ATOM 139 CB CYS A 12 0.880 0.444 -1.671 1.00 0.00 C ATOM 140 SG CYS A 12 1.604 0.390 -0.025 1.00 0.00 S ATOM 0 H CYS A 12 0.544 0.596 -4.178 1.00 0.00 H new ATOM 0 HA CYS A 12 2.671 1.355 -2.383 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.211 1.300 -1.764 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.282 -0.449 -1.853 1.00 0.00 H new ATOM 144 N TYR A 13 4.134 -0.655 -2.812 1.00 0.00 N ATOM 145 CA TYR A 13 5.036 -1.794 -2.956 1.00 0.00 C ATOM 146 C TYR A 13 4.763 -2.902 -1.935 1.00 0.00 C ATOM 147 O TYR A 13 4.685 -4.077 -2.282 1.00 0.00 O ATOM 148 CB TYR A 13 6.482 -1.303 -2.818 1.00 0.00 C ATOM 149 CG TYR A 13 7.496 -2.202 -3.498 1.00 0.00 C ATOM 150 CD1 TYR A 13 8.035 -3.307 -2.815 1.00 0.00 C ATOM 151 CD2 TYR A 13 7.852 -1.967 -4.839 1.00 0.00 C ATOM 152 CE1 TYR A 13 8.939 -4.164 -3.466 1.00 0.00 C ATOM 153 CE2 TYR A 13 8.757 -2.825 -5.490 1.00 0.00 C ATOM 154 CZ TYR A 13 9.299 -3.924 -4.802 1.00 0.00 C ATOM 155 OH TYR A 13 10.174 -4.761 -5.428 1.00 0.00 O ATOM 0 H TYR A 13 4.617 0.243 -2.801 1.00 0.00 H new ATOM 0 HA TYR A 13 4.867 -2.228 -3.941 1.00 0.00 H new ATOM 0 HB2 TYR A 13 6.558 -0.300 -3.239 1.00 0.00 H new ATOM 0 HB3 TYR A 13 6.731 -1.224 -1.760 1.00 0.00 H new ATOM 0 HD1 TYR A 13 7.754 -3.497 -1.790 1.00 0.00 H new ATOM 0 HD2 TYR A 13 7.430 -1.126 -5.369 1.00 0.00 H new ATOM 0 HE1 TYR A 13 9.357 -5.008 -2.938 1.00 0.00 H new ATOM 0 HE2 TYR A 13 9.035 -2.639 -6.517 1.00 0.00 H new ATOM 0 HH TYR A 13 10.317 -4.456 -6.348 1.00 0.00 H new ATOM 164 N CYS A 14 4.687 -2.513 -0.661 1.00 0.00 N ATOM 165 CA CYS A 14 4.579 -3.446 0.462 1.00 0.00 C ATOM 166 C CYS A 14 3.129 -3.851 0.718 1.00 0.00 C ATOM 167 O CYS A 14 2.831 -5.030 0.873 1.00 0.00 O ATOM 168 CB CYS A 14 5.214 -2.817 1.706 1.00 0.00 C ATOM 169 SG CYS A 14 4.605 -1.180 2.150 1.00 0.00 S ATOM 0 H CYS A 14 4.699 -1.533 -0.377 1.00 0.00 H new ATOM 0 HA CYS A 14 5.118 -4.360 0.214 1.00 0.00 H new ATOM 0 HB2 CYS A 14 5.053 -3.486 2.551 1.00 0.00 H new ATOM 0 HB3 CYS A 14 6.291 -2.754 1.550 1.00 0.00 H new ATOM 173 N CYS A 15 2.252 -2.848 0.759 1.00 0.00 N ATOM 174 CA CYS A 15 0.799 -2.924 0.902 1.00 0.00 C ATOM 175 C CYS A 15 0.323 -3.661 2.160 1.00 0.00 C ATOM 176 O CYS A 15 0.215 -4.884 2.163 1.00 0.00 O ATOM 177 CB CYS A 15 0.211 -3.597 -0.339 1.00 0.00 C ATOM 178 SG CYS A 15 -1.591 -3.708 -0.362 1.00 0.00 S ATOM 0 H CYS A 15 2.567 -1.880 0.687 1.00 0.00 H new ATOM 0 HA CYS A 15 0.446 -1.898 1.007 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.538 -3.047 -1.222 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.623 -4.603 -0.419 1.00 0.00 H new ATOM 182 N ASP A 16 -0.026 -2.919 3.220 1.00 0.00 N ATOM 183 CA ASP A 16 -0.762 -3.469 4.345 1.00 0.00 C ATOM 184 C ASP A 16 -2.240 -3.576 3.973 1.00 0.00 C ATOM 185 O ASP A 16 -2.681 -4.549 3.363 1.00 0.00 O ATOM 186 CB ASP A 16 -0.560 -2.555 5.554 1.00 0.00 C ATOM 187 CG ASP A 16 -1.573 -2.846 6.653 1.00 0.00 C ATOM 188 OD1 ASP A 16 -2.733 -2.411 6.465 1.00 0.00 O ATOM 189 OD2 ASP A 16 -1.181 -3.502 7.638 1.00 0.00 O ATOM 0 H ASP A 16 0.197 -1.928 3.313 1.00 0.00 H new ATOM 0 HA ASP A 16 -0.400 -4.466 4.595 1.00 0.00 H new ATOM 0 HB2 ASP A 16 0.449 -2.686 5.945 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -0.649 -1.514 5.243 1.00 0.00 H new TER 193 ASP A 16