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 Single : A 1 CYS N :NH3+ 160:sc= 0.0406 (180deg=0.00194) 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) USER MOD Single : A 7 THR OG1 : rot 44:sc= 0.167 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.846 0.604 0.584 1.00 0.00 N ATOM 2 CA CYS A 1 2.704 -0.266 0.768 1.00 0.00 C ATOM 3 C CYS A 1 3.078 -1.715 0.544 1.00 0.00 C ATOM 4 O CYS A 1 3.388 -2.124 -0.575 1.00 0.00 O ATOM 5 CB CYS A 1 1.558 0.148 -0.143 1.00 0.00 C ATOM 6 SG CYS A 1 0.831 1.775 0.269 1.00 0.00 S ATOM 0 H1 CYS A 1 3.518 1.575 0.406 1.00 0.00 H new ATOM 0 H2 CYS A 1 4.435 0.589 1.441 1.00 0.00 H new ATOM 0 H3 CYS A 1 4.406 0.274 -0.228 1.00 0.00 H new ATOM 0 HA CYS A 1 2.370 -0.166 1.801 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.916 0.172 -1.172 1.00 0.00 H new ATOM 0 HB3 CYS A 1 0.777 -0.610 -0.095 1.00 0.00 H new ATOM 13 N TYR A 2 3.106 -2.478 1.621 1.00 0.00 N ATOM 14 CA TYR A 2 3.386 -3.895 1.560 1.00 0.00 C ATOM 15 C TYR A 2 2.093 -4.684 1.409 1.00 0.00 C ATOM 16 O TYR A 2 2.055 -5.697 0.709 1.00 0.00 O ATOM 17 CB TYR A 2 4.143 -4.387 2.810 1.00 0.00 C ATOM 18 CG TYR A 2 5.543 -3.824 2.984 1.00 0.00 C ATOM 19 CD1 TYR A 2 6.635 -4.419 2.365 1.00 0.00 C ATOM 20 CD2 TYR A 2 5.777 -2.715 3.775 1.00 0.00 C ATOM 21 CE1 TYR A 2 7.911 -3.919 2.527 1.00 0.00 C ATOM 22 CE2 TYR A 2 7.048 -2.207 3.943 1.00 0.00 C ATOM 23 CZ TYR A 2 8.111 -2.814 3.318 1.00 0.00 C ATOM 24 OH TYR A 2 9.380 -2.311 3.489 1.00 0.00 O ATOM 0 H TYR A 2 2.934 -2.129 2.564 1.00 0.00 H new ATOM 0 HA TYR A 2 4.023 -4.060 0.691 1.00 0.00 H new ATOM 0 HB2 TYR A 2 3.556 -4.135 3.693 1.00 0.00 H new ATOM 0 HB3 TYR A 2 4.209 -5.474 2.770 1.00 0.00 H new ATOM 0 HD1 TYR A 2 6.482 -5.290 1.745 1.00 0.00 H new ATOM 0 HD2 TYR A 2 4.947 -2.236 4.272 1.00 0.00 H new ATOM 0 HE1 TYR A 2 8.747 -4.394 2.035 1.00 0.00 H new ATOM 0 HE2 TYR A 2 7.207 -1.337 4.562 1.00 0.00 H new ATOM 0 HH TYR A 2 9.345 -1.528 4.077 1.00 0.00 H new ATOM 34 N ILE A 3 1.029 -4.236 2.068 1.00 0.00 N ATOM 35 CA ILE A 3 -0.234 -4.916 2.006 1.00 0.00 C ATOM 36 C ILE A 3 -1.035 -4.326 0.849 1.00 0.00 C ATOM 37 O ILE A 3 -0.791 -3.181 0.451 1.00 0.00 O ATOM 38 CB ILE A 3 -1.011 -4.754 3.352 1.00 0.00 C ATOM 39 CG1 ILE A 3 -2.170 -5.714 3.458 1.00 0.00 C ATOM 40 CG2 ILE A 3 -1.502 -3.329 3.583 1.00 0.00 C ATOM 41 CD1 ILE A 3 -1.761 -7.165 3.621 1.00 0.00 C ATOM 0 H ILE A 3 1.030 -3.399 2.651 1.00 0.00 H new ATOM 0 HA ILE A 3 -0.076 -5.982 1.844 1.00 0.00 H new ATOM 0 HB ILE A 3 -0.288 -4.991 4.132 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -2.790 -5.425 4.307 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -2.788 -5.620 2.565 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -2.034 -3.277 4.533 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -0.650 -2.650 3.607 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -2.173 -3.040 2.774 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -2.652 -7.789 3.690 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -1.167 -7.474 2.761 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -1.169 -7.276 4.530 1.00 0.00 H new ATOM 53 N GLN A 4 -1.959 -5.084 0.305 1.00 0.00 N ATOM 54 CA GLN A 4 -2.767 -4.600 -0.822 1.00 0.00 C ATOM 55 C GLN A 4 -3.763 -3.545 -0.384 1.00 0.00 C ATOM 56 O GLN A 4 -4.227 -2.732 -1.175 1.00 0.00 O ATOM 57 CB GLN A 4 -3.460 -5.731 -1.586 1.00 0.00 C ATOM 58 CG GLN A 4 -4.416 -6.566 -0.757 1.00 0.00 C ATOM 59 CD GLN A 4 -5.201 -7.547 -1.593 1.00 0.00 C ATOM 60 OE1 GLN A 4 -6.278 -7.237 -2.076 1.00 0.00 O ATOM 61 NE2 GLN A 4 -4.680 -8.723 -1.775 1.00 0.00 N ATOM 0 H GLN A 4 -2.179 -6.032 0.612 1.00 0.00 H new ATOM 0 HA GLN A 4 -2.068 -4.135 -1.518 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -4.008 -5.301 -2.424 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -2.698 -6.387 -2.006 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -3.854 -7.109 0.003 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -5.107 -5.907 -0.232 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -3.778 -8.951 -1.358 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -5.173 -9.418 -2.335 1.00 0.00 H new ATOM 70 N GLY A 5 -4.030 -3.530 0.884 1.00 0.00 N ATOM 71 CA GLY A 5 -4.941 -2.567 1.472 1.00 0.00 C ATOM 72 C GLY A 5 -4.220 -1.291 1.819 1.00 0.00 C ATOM 73 O GLY A 5 -4.324 -0.781 2.932 1.00 0.00 O ATOM 0 H GLY A 5 -3.626 -4.184 1.554 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.752 -2.354 0.775 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -5.394 -2.989 2.369 1.00 0.00 H new ATOM 77 N CYS A 6 -3.481 -0.805 0.872 1.00 0.00 N ATOM 78 CA CYS A 6 -2.686 0.378 1.004 1.00 0.00 C ATOM 79 C CYS A 6 -2.455 0.897 -0.389 1.00 0.00 C ATOM 80 O CYS A 6 -1.662 0.329 -1.137 1.00 0.00 O ATOM 81 CB CYS A 6 -1.335 0.036 1.683 1.00 0.00 C ATOM 82 SG CYS A 6 -0.200 1.460 2.007 1.00 0.00 S ATOM 0 H CYS A 6 -3.411 -1.237 -0.050 1.00 0.00 H new ATOM 0 HA CYS A 6 -3.186 1.125 1.621 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.544 -0.458 2.632 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.810 -0.685 1.057 1.00 0.00 H new ATOM 87 N THR A 7 -3.198 1.879 -0.788 1.00 0.00 N ATOM 88 CA THR A 7 -3.009 2.433 -2.090 1.00 0.00 C ATOM 89 C THR A 7 -2.355 3.785 -2.005 1.00 0.00 C ATOM 90 O THR A 7 -3.001 4.790 -1.706 1.00 0.00 O ATOM 91 CB THR A 7 -4.314 2.494 -2.905 1.00 0.00 C ATOM 92 OG1 THR A 7 -5.358 3.127 -2.139 1.00 0.00 O ATOM 93 CG2 THR A 7 -4.753 1.105 -3.316 1.00 0.00 C ATOM 0 H THR A 7 -3.937 2.312 -0.235 1.00 0.00 H new ATOM 0 HA THR A 7 -2.342 1.759 -2.628 1.00 0.00 H new ATOM 0 HB THR A 7 -4.124 3.083 -3.802 1.00 0.00 H new ATOM 0 HG1 THR A 7 -5.000 3.922 -1.692 1.00 0.00 H new ATOM 0 HG21 THR A 7 -5.677 1.171 -3.891 1.00 0.00 H new ATOM 0 HG22 THR A 7 -3.977 0.644 -3.927 1.00 0.00 H new ATOM 0 HG23 THR A 7 -4.922 0.499 -2.426 1.00 0.00 H new ATOM 101 N LEU A 8 -1.083 3.803 -2.236 1.00 0.00 N ATOM 102 CA LEU A 8 -0.330 5.009 -2.171 1.00 0.00 C ATOM 103 C LEU A 8 -0.468 5.687 -3.520 1.00 0.00 C ATOM 104 O LEU A 8 0.216 5.330 -4.494 1.00 0.00 O ATOM 105 CB LEU A 8 1.147 4.688 -1.821 1.00 0.00 C ATOM 106 CG LEU A 8 2.050 5.834 -1.306 1.00 0.00 C ATOM 107 CD1 LEU A 8 3.381 5.270 -0.849 1.00 0.00 C ATOM 108 CD2 LEU A 8 2.290 6.901 -2.363 1.00 0.00 C ATOM 0 H LEU A 8 -0.536 2.976 -2.476 1.00 0.00 H new ATOM 0 HA LEU A 8 -0.695 5.677 -1.390 1.00 0.00 H new ATOM 0 HB2 LEU A 8 1.145 3.902 -1.065 1.00 0.00 H new ATOM 0 HB3 LEU A 8 1.616 4.272 -2.713 1.00 0.00 H new ATOM 0 HG LEU A 8 1.531 6.306 -0.472 1.00 0.00 H new ATOM 0 HD11 LEU A 8 4.014 6.080 -0.487 1.00 0.00 H new ATOM 0 HD12 LEU A 8 3.215 4.552 -0.046 1.00 0.00 H new ATOM 0 HD13 LEU A 8 3.872 4.772 -1.685 1.00 0.00 H new ATOM 0 HD21 LEU A 8 2.929 7.683 -1.952 1.00 0.00 H new ATOM 0 HD22 LEU A 8 2.776 6.452 -3.229 1.00 0.00 H new ATOM 0 HD23 LEU A 8 1.337 7.334 -2.666 1.00 0.00 H new ATOM 120 N SER A 9 -1.413 6.584 -3.604 1.00 0.00 N ATOM 121 CA SER A 9 -1.655 7.315 -4.811 1.00 0.00 C ATOM 122 C SER A 9 -0.693 8.494 -4.898 1.00 0.00 C ATOM 123 O SER A 9 -1.043 9.632 -4.579 1.00 0.00 O ATOM 124 CB SER A 9 -3.108 7.780 -4.834 1.00 0.00 C ATOM 125 OG SER A 9 -3.986 6.672 -4.624 1.00 0.00 O ATOM 0 H SER A 9 -2.036 6.827 -2.834 1.00 0.00 H new ATOM 0 HA SER A 9 -1.484 6.677 -5.678 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.269 8.532 -4.061 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.331 8.253 -5.790 1.00 0.00 H new ATOM 0 HG SER A 9 -4.915 6.983 -4.639 1.00 0.00 H new HETATM 131 N NH2 A 10 0.514 8.217 -5.300 1.00 0.00 N TER 134 NH2 A 10