USER MOD reduce.3.24.130724 H: found=0, std=0, add=64, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 66 hydrogens (2 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 Set 1.1: A 7 THR OG1 : rot 180:sc= -0.0141 USER MOD Set 1.2: A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 1 CYS N :NH3+ 144:sc= 0.239 (180deg=0.0192) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=-0.47) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.158 0.513 0.071 1.00 0.00 N ATOM 2 CA CYS A 1 2.778 -0.396 1.133 1.00 0.00 C ATOM 3 C CYS A 1 3.058 -1.815 0.686 1.00 0.00 C ATOM 4 O CYS A 1 3.187 -2.077 -0.513 1.00 0.00 O ATOM 5 CB CYS A 1 1.286 -0.233 1.458 1.00 0.00 C ATOM 6 SG CYS A 1 0.796 1.443 2.005 1.00 0.00 S ATOM 0 H1 CYS A 1 2.492 1.311 0.042 1.00 0.00 H new ATOM 0 H2 CYS A 1 4.119 0.870 0.247 1.00 0.00 H new ATOM 0 H3 CYS A 1 3.137 0.011 -0.840 1.00 0.00 H new ATOM 0 HA CYS A 1 3.354 -0.172 2.031 1.00 0.00 H new ATOM 0 HB2 CYS A 1 0.706 -0.495 0.573 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.019 -0.947 2.237 1.00 0.00 H new ATOM 13 N TYR A 2 3.210 -2.719 1.628 1.00 0.00 N ATOM 14 CA TYR A 2 3.399 -4.114 1.311 1.00 0.00 C ATOM 15 C TYR A 2 2.044 -4.775 1.278 1.00 0.00 C ATOM 16 O TYR A 2 1.770 -5.648 0.451 1.00 0.00 O ATOM 17 CB TYR A 2 4.295 -4.792 2.345 1.00 0.00 C ATOM 18 CG TYR A 2 5.628 -4.108 2.529 1.00 0.00 C ATOM 19 CD1 TYR A 2 6.596 -4.148 1.537 1.00 0.00 C ATOM 20 CD2 TYR A 2 5.917 -3.419 3.700 1.00 0.00 C ATOM 21 CE1 TYR A 2 7.809 -3.520 1.704 1.00 0.00 C ATOM 22 CE2 TYR A 2 7.123 -2.790 3.872 1.00 0.00 C ATOM 23 CZ TYR A 2 8.066 -2.843 2.873 1.00 0.00 C ATOM 24 OH TYR A 2 9.264 -2.215 3.047 1.00 0.00 O ATOM 0 H TYR A 2 3.206 -2.509 2.626 1.00 0.00 H new ATOM 0 HA TYR A 2 3.889 -4.207 0.342 1.00 0.00 H new ATOM 0 HB2 TYR A 2 3.775 -4.820 3.302 1.00 0.00 H new ATOM 0 HB3 TYR A 2 4.465 -5.826 2.045 1.00 0.00 H new ATOM 0 HD1 TYR A 2 6.395 -4.680 0.619 1.00 0.00 H new ATOM 0 HD2 TYR A 2 5.180 -3.378 4.488 1.00 0.00 H new ATOM 0 HE1 TYR A 2 8.554 -3.559 0.923 1.00 0.00 H new ATOM 0 HE2 TYR A 2 7.331 -2.256 4.787 1.00 0.00 H new ATOM 0 HH TYR A 2 9.282 -1.784 3.927 1.00 0.00 H new ATOM 34 N ILE A 3 1.188 -4.336 2.174 1.00 0.00 N ATOM 35 CA ILE A 3 -0.176 -4.791 2.226 1.00 0.00 C ATOM 36 C ILE A 3 -0.931 -4.057 1.122 1.00 0.00 C ATOM 37 O ILE A 3 -0.781 -2.840 0.966 1.00 0.00 O ATOM 38 CB ILE A 3 -0.813 -4.477 3.611 1.00 0.00 C ATOM 39 CG1 ILE A 3 0.059 -5.057 4.741 1.00 0.00 C ATOM 40 CG2 ILE A 3 -2.236 -5.033 3.696 1.00 0.00 C ATOM 41 CD1 ILE A 3 -0.423 -4.714 6.140 1.00 0.00 C ATOM 0 H ILE A 3 1.424 -3.649 2.890 1.00 0.00 H new ATOM 0 HA ILE A 3 -0.223 -5.871 2.085 1.00 0.00 H new ATOM 0 HB ILE A 3 -0.865 -3.394 3.727 1.00 0.00 H new ATOM 0 HG12 ILE A 3 0.094 -6.141 4.637 1.00 0.00 H new ATOM 0 HG13 ILE A 3 1.079 -4.692 4.621 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -2.660 -4.801 4.673 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -2.850 -4.581 2.917 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -2.213 -6.114 3.558 1.00 0.00 H new ATOM 0 HD11 ILE A 3 0.246 -5.161 6.875 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -0.431 -3.631 6.267 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -1.431 -5.103 6.283 1.00 0.00 H new ATOM 53 N GLN A 4 -1.728 -4.785 0.374 1.00 0.00 N ATOM 54 CA GLN A 4 -2.428 -4.237 -0.797 1.00 0.00 C ATOM 55 C GLN A 4 -3.663 -3.457 -0.421 1.00 0.00 C ATOM 56 O GLN A 4 -4.293 -2.811 -1.260 1.00 0.00 O ATOM 57 CB GLN A 4 -2.741 -5.316 -1.812 1.00 0.00 C ATOM 58 CG GLN A 4 -1.508 -5.882 -2.488 1.00 0.00 C ATOM 59 CD GLN A 4 -1.830 -7.036 -3.402 1.00 0.00 C ATOM 60 OE1 GLN A 4 -2.919 -7.125 -3.972 1.00 0.00 O ATOM 61 NE2 GLN A 4 -0.892 -7.912 -3.573 1.00 0.00 N ATOM 0 H GLN A 4 -1.918 -5.772 0.548 1.00 0.00 H new ATOM 0 HA GLN A 4 -1.744 -3.529 -1.265 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -3.279 -6.125 -1.317 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -3.408 -4.908 -2.572 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -1.018 -5.095 -3.061 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -0.800 -6.211 -1.728 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -0.002 -7.808 -3.086 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -1.043 -8.706 -4.195 1.00 0.00 H new ATOM 70 N GLY A 5 -3.992 -3.505 0.829 1.00 0.00 N ATOM 71 CA GLY A 5 -5.068 -2.717 1.372 1.00 0.00 C ATOM 72 C GLY A 5 -4.555 -1.339 1.696 1.00 0.00 C ATOM 73 O GLY A 5 -4.664 -0.861 2.820 1.00 0.00 O ATOM 0 H GLY A 5 -3.521 -4.096 1.514 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.887 -2.654 0.655 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -5.465 -3.191 2.270 1.00 0.00 H new ATOM 77 N CYS A 6 -3.967 -0.742 0.709 1.00 0.00 N ATOM 78 CA CYS A 6 -3.347 0.527 0.804 1.00 0.00 C ATOM 79 C CYS A 6 -3.719 1.319 -0.420 1.00 0.00 C ATOM 80 O CYS A 6 -3.392 0.928 -1.544 1.00 0.00 O ATOM 81 CB CYS A 6 -1.824 0.342 0.892 1.00 0.00 C ATOM 82 SG CYS A 6 -0.845 1.887 0.883 1.00 0.00 S ATOM 0 H CYS A 6 -3.907 -1.150 -0.224 1.00 0.00 H new ATOM 0 HA CYS A 6 -3.678 1.058 1.696 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.594 -0.209 1.804 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.501 -0.278 0.055 1.00 0.00 H new ATOM 87 N THR A 7 -4.444 2.365 -0.224 1.00 0.00 N ATOM 88 CA THR A 7 -4.850 3.199 -1.297 1.00 0.00 C ATOM 89 C THR A 7 -4.308 4.598 -1.069 1.00 0.00 C ATOM 90 O THR A 7 -3.886 4.947 0.054 1.00 0.00 O ATOM 91 CB THR A 7 -6.412 3.207 -1.459 1.00 0.00 C ATOM 92 OG1 THR A 7 -6.820 4.014 -2.578 1.00 0.00 O ATOM 93 CG2 THR A 7 -7.112 3.696 -0.192 1.00 0.00 C ATOM 0 H THR A 7 -4.774 2.667 0.693 1.00 0.00 H new ATOM 0 HA THR A 7 -4.443 2.806 -2.229 1.00 0.00 H new ATOM 0 HB THR A 7 -6.710 2.175 -1.641 1.00 0.00 H new ATOM 0 HG1 THR A 7 -7.797 3.998 -2.654 1.00 0.00 H new ATOM 0 HG21 THR A 7 -8.191 3.686 -0.346 1.00 0.00 H new ATOM 0 HG22 THR A 7 -6.858 3.040 0.640 1.00 0.00 H new ATOM 0 HG23 THR A 7 -6.787 4.711 0.035 1.00 0.00 H new ATOM 101 N LEU A 8 -4.281 5.364 -2.106 1.00 0.00 N ATOM 102 CA LEU A 8 -3.829 6.715 -2.046 1.00 0.00 C ATOM 103 C LEU A 8 -5.041 7.611 -2.052 1.00 0.00 C ATOM 104 O LEU A 8 -5.649 7.879 -3.093 1.00 0.00 O ATOM 105 CB LEU A 8 -2.868 7.032 -3.202 1.00 0.00 C ATOM 106 CG LEU A 8 -1.589 6.176 -3.250 1.00 0.00 C ATOM 107 CD1 LEU A 8 -0.777 6.477 -4.495 1.00 0.00 C ATOM 108 CD2 LEU A 8 -0.740 6.397 -2.007 1.00 0.00 C ATOM 0 H LEU A 8 -4.577 5.066 -3.035 1.00 0.00 H new ATOM 0 HA LEU A 8 -3.261 6.883 -1.131 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -3.404 6.907 -4.143 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -2.581 8.081 -3.136 1.00 0.00 H new ATOM 0 HG LEU A 8 -1.895 5.130 -3.282 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.120 5.858 -4.503 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -1.375 6.260 -5.380 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -0.492 7.529 -4.498 1.00 0.00 H new ATOM 0 HD21 LEU A 8 0.157 5.781 -2.065 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -0.456 7.447 -1.943 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -1.313 6.121 -1.122 1.00 0.00 H new ATOM 120 N SER A 9 -5.441 7.980 -0.884 1.00 0.00 N ATOM 121 CA SER A 9 -6.587 8.814 -0.671 1.00 0.00 C ATOM 122 C SER A 9 -6.306 9.775 0.478 1.00 0.00 C ATOM 123 O SER A 9 -6.373 9.395 1.654 1.00 0.00 O ATOM 124 CB SER A 9 -7.805 7.948 -0.348 1.00 0.00 C ATOM 125 OG SER A 9 -8.077 7.011 -1.394 1.00 0.00 O ATOM 0 H SER A 9 -4.970 7.705 -0.022 1.00 0.00 H new ATOM 0 HA SER A 9 -6.794 9.387 -1.575 1.00 0.00 H new ATOM 0 HB2 SER A 9 -7.634 7.412 0.586 1.00 0.00 H new ATOM 0 HB3 SER A 9 -8.675 8.586 -0.195 1.00 0.00 H new ATOM 0 HG SER A 9 -8.860 6.472 -1.155 1.00 0.00 H new HETATM 131 N NH2 A 10 -5.931 10.985 0.146 1.00 0.00 N TER 134 NH2 A 10