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+ 149:sc= 0.237 (180deg=0.0429) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 GLN : amide:sc= -0.715 K(o=-0.72,f=-5.1!) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.531 0.421 0.243 1.00 0.00 N ATOM 2 CA CYS A 1 2.672 -0.448 1.007 1.00 0.00 C ATOM 3 C CYS A 1 2.896 -1.869 0.560 1.00 0.00 C ATOM 4 O CYS A 1 2.831 -2.156 -0.636 1.00 0.00 O ATOM 5 CB CYS A 1 1.203 -0.086 0.777 1.00 0.00 C ATOM 6 SG CYS A 1 0.767 1.663 1.087 1.00 0.00 S ATOM 0 H1 CYS A 1 3.073 1.347 0.127 1.00 0.00 H new ATOM 0 H2 CYS A 1 4.435 0.542 0.743 1.00 0.00 H new ATOM 0 H3 CYS A 1 3.706 0.001 -0.692 1.00 0.00 H new ATOM 0 HA CYS A 1 2.905 -0.336 2.066 1.00 0.00 H new ATOM 0 HB2 CYS A 1 0.943 -0.330 -0.253 1.00 0.00 H new ATOM 0 HB3 CYS A 1 0.587 -0.715 1.419 1.00 0.00 H new ATOM 13 N TYR A 2 3.191 -2.751 1.490 1.00 0.00 N ATOM 14 CA TYR A 2 3.307 -4.157 1.170 1.00 0.00 C ATOM 15 C TYR A 2 1.945 -4.785 1.321 1.00 0.00 C ATOM 16 O TYR A 2 1.600 -5.764 0.648 1.00 0.00 O ATOM 17 CB TYR A 2 4.335 -4.855 2.053 1.00 0.00 C ATOM 18 CG TYR A 2 5.743 -4.343 1.877 1.00 0.00 C ATOM 19 CD1 TYR A 2 6.348 -4.360 0.632 1.00 0.00 C ATOM 20 CD2 TYR A 2 6.474 -3.859 2.951 1.00 0.00 C ATOM 21 CE1 TYR A 2 7.632 -3.914 0.458 1.00 0.00 C ATOM 22 CE2 TYR A 2 7.764 -3.407 2.782 1.00 0.00 C ATOM 23 CZ TYR A 2 8.335 -3.439 1.532 1.00 0.00 C ATOM 24 OH TYR A 2 9.619 -3.004 1.357 1.00 0.00 O ATOM 0 H TYR A 2 3.354 -2.521 2.470 1.00 0.00 H new ATOM 0 HA TYR A 2 3.659 -4.268 0.144 1.00 0.00 H new ATOM 0 HB2 TYR A 2 4.044 -4.735 3.096 1.00 0.00 H new ATOM 0 HB3 TYR A 2 4.318 -5.923 1.838 1.00 0.00 H new ATOM 0 HD1 TYR A 2 5.797 -4.732 -0.219 1.00 0.00 H new ATOM 0 HD2 TYR A 2 6.026 -3.836 3.933 1.00 0.00 H new ATOM 0 HE1 TYR A 2 8.087 -3.937 -0.521 1.00 0.00 H new ATOM 0 HE2 TYR A 2 8.323 -3.030 3.626 1.00 0.00 H new ATOM 0 HH TYR A 2 9.980 -2.697 2.215 1.00 0.00 H new ATOM 34 N ILE A 3 1.165 -4.199 2.205 1.00 0.00 N ATOM 35 CA ILE A 3 -0.212 -4.548 2.351 1.00 0.00 C ATOM 36 C ILE A 3 -0.900 -3.918 1.164 1.00 0.00 C ATOM 37 O ILE A 3 -0.685 -2.735 0.877 1.00 0.00 O ATOM 38 CB ILE A 3 -0.810 -3.958 3.652 1.00 0.00 C ATOM 39 CG1 ILE A 3 -0.011 -4.425 4.875 1.00 0.00 C ATOM 40 CG2 ILE A 3 -2.285 -4.336 3.791 1.00 0.00 C ATOM 41 CD1 ILE A 3 -0.452 -3.794 6.181 1.00 0.00 C ATOM 0 H ILE A 3 1.480 -3.466 2.840 1.00 0.00 H new ATOM 0 HA ILE A 3 -0.339 -5.629 2.401 1.00 0.00 H new ATOM 0 HB ILE A 3 -0.743 -2.872 3.596 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -0.098 -5.508 4.960 1.00 0.00 H new ATOM 0 HG13 ILE A 3 1.043 -4.201 4.714 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -2.684 -3.911 4.712 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -2.842 -3.946 2.940 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -2.381 -5.421 3.821 1.00 0.00 H new ATOM 0 HD11 ILE A 3 0.162 -4.177 6.996 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -0.339 -2.712 6.119 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -1.497 -4.039 6.369 1.00 0.00 H new ATOM 53 N GLN A 4 -1.695 -4.673 0.481 1.00 0.00 N ATOM 54 CA GLN A 4 -2.288 -4.188 -0.747 1.00 0.00 C ATOM 55 C GLN A 4 -3.501 -3.353 -0.436 1.00 0.00 C ATOM 56 O GLN A 4 -3.904 -2.470 -1.204 1.00 0.00 O ATOM 57 CB GLN A 4 -2.615 -5.336 -1.681 1.00 0.00 C ATOM 58 CG GLN A 4 -1.480 -6.354 -1.866 1.00 0.00 C ATOM 59 CD GLN A 4 -0.185 -5.802 -2.466 1.00 0.00 C ATOM 60 OE1 GLN A 4 0.194 -4.644 -2.278 1.00 0.00 O ATOM 61 NE2 GLN A 4 0.502 -6.634 -3.189 1.00 0.00 N ATOM 0 H GLN A 4 -1.956 -5.625 0.740 1.00 0.00 H new ATOM 0 HA GLN A 4 -1.567 -3.555 -1.264 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -3.494 -5.857 -1.301 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -2.882 -4.929 -2.656 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -1.250 -6.795 -0.896 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -1.840 -7.160 -2.505 1.00 0.00 H new ATOM 0 HE21 GLN A 4 0.166 -7.587 -3.329 1.00 0.00 H new ATOM 0 HE22 GLN A 4 1.378 -6.335 -3.617 1.00 0.00 H new ATOM 70 N GLY A 5 -4.030 -3.604 0.717 1.00 0.00 N ATOM 71 CA GLY A 5 -5.143 -2.854 1.241 1.00 0.00 C ATOM 72 C GLY A 5 -4.644 -1.602 1.916 1.00 0.00 C ATOM 73 O GLY A 5 -4.820 -1.403 3.123 1.00 0.00 O ATOM 0 H GLY A 5 -3.702 -4.345 1.336 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.830 -2.594 0.435 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -5.701 -3.463 1.952 1.00 0.00 H new ATOM 77 N CYS A 6 -4.004 -0.786 1.139 1.00 0.00 N ATOM 78 CA CYS A 6 -3.385 0.424 1.584 1.00 0.00 C ATOM 79 C CYS A 6 -3.751 1.505 0.583 1.00 0.00 C ATOM 80 O CYS A 6 -4.168 1.180 -0.546 1.00 0.00 O ATOM 81 CB CYS A 6 -1.863 0.200 1.619 1.00 0.00 C ATOM 82 SG CYS A 6 -0.867 1.568 2.301 1.00 0.00 S ATOM 0 H CYS A 6 -3.894 -0.950 0.138 1.00 0.00 H new ATOM 0 HA CYS A 6 -3.716 0.718 2.580 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.661 -0.697 2.205 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.522 0.000 0.603 1.00 0.00 H new ATOM 87 N THR A 7 -3.644 2.751 0.967 1.00 0.00 N ATOM 88 CA THR A 7 -3.955 3.843 0.080 1.00 0.00 C ATOM 89 C THR A 7 -2.798 4.815 0.038 1.00 0.00 C ATOM 90 O THR A 7 -2.037 4.916 1.004 1.00 0.00 O ATOM 91 CB THR A 7 -5.258 4.578 0.505 1.00 0.00 C ATOM 92 OG1 THR A 7 -5.212 4.922 1.909 1.00 0.00 O ATOM 93 CG2 THR A 7 -6.486 3.725 0.229 1.00 0.00 C ATOM 0 H THR A 7 -3.341 3.037 1.898 1.00 0.00 H new ATOM 0 HA THR A 7 -4.121 3.430 -0.915 1.00 0.00 H new ATOM 0 HB THR A 7 -5.329 5.491 -0.087 1.00 0.00 H new ATOM 0 HG1 THR A 7 -6.038 5.385 2.160 1.00 0.00 H new ATOM 0 HG21 THR A 7 -7.381 4.266 0.537 1.00 0.00 H new ATOM 0 HG22 THR A 7 -6.544 3.504 -0.837 1.00 0.00 H new ATOM 0 HG23 THR A 7 -6.415 2.793 0.789 1.00 0.00 H new ATOM 101 N LEU A 8 -2.661 5.504 -1.063 1.00 0.00 N ATOM 102 CA LEU A 8 -1.612 6.475 -1.239 1.00 0.00 C ATOM 103 C LEU A 8 -1.955 7.747 -0.491 1.00 0.00 C ATOM 104 O LEU A 8 -2.849 8.493 -0.907 1.00 0.00 O ATOM 105 CB LEU A 8 -1.403 6.780 -2.730 1.00 0.00 C ATOM 106 CG LEU A 8 -0.358 7.854 -3.076 1.00 0.00 C ATOM 107 CD1 LEU A 8 1.024 7.456 -2.588 1.00 0.00 C ATOM 108 CD2 LEU A 8 -0.344 8.119 -4.573 1.00 0.00 C ATOM 0 H LEU A 8 -3.278 5.407 -1.869 1.00 0.00 H new ATOM 0 HA LEU A 8 -0.686 6.063 -0.838 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -1.118 5.854 -3.230 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -2.360 7.088 -3.152 1.00 0.00 H new ATOM 0 HG LEU A 8 -0.639 8.774 -2.563 1.00 0.00 H new ATOM 0 HD11 LEU A 8 1.740 8.236 -2.848 1.00 0.00 H new ATOM 0 HD12 LEU A 8 1.005 7.327 -1.506 1.00 0.00 H new ATOM 0 HD13 LEU A 8 1.321 6.519 -3.060 1.00 0.00 H new ATOM 0 HD21 LEU A 8 0.401 8.881 -4.801 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -0.096 7.199 -5.103 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -1.327 8.466 -4.890 1.00 0.00 H new ATOM 120 N SER A 9 -1.276 7.952 0.623 1.00 0.00 N ATOM 121 CA SER A 9 -1.416 9.135 1.453 1.00 0.00 C ATOM 122 C SER A 9 -2.862 9.302 1.961 1.00 0.00 C ATOM 123 O SER A 9 -3.660 10.074 1.395 1.00 0.00 O ATOM 124 CB SER A 9 -0.934 10.367 0.674 1.00 0.00 C ATOM 125 OG SER A 9 0.396 10.163 0.194 1.00 0.00 O ATOM 0 H SER A 9 -0.595 7.284 0.985 1.00 0.00 H new ATOM 0 HA SER A 9 -0.792 9.021 2.340 1.00 0.00 H new ATOM 0 HB2 SER A 9 -1.604 10.561 -0.164 1.00 0.00 H new ATOM 0 HB3 SER A 9 -0.965 11.247 1.317 1.00 0.00 H new ATOM 0 HG SER A 9 0.690 10.955 -0.302 1.00 0.00 H new HETATM 131 N NH2 A 10 -3.192 8.579 3.007 1.00 0.00 N TER 134 NH2 A 10