USER MOD reduce.3.24.130724 H: found=0, std=0, add=63, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 61 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 LEU N :NH3+ -156:sc= -0.0623 (180deg=-0.661) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 7 N LEU A 1 2.492 -7.764 0.507 1.00 0.00 N ATOM 8 CA LEU A 1 3.649 -6.878 0.441 1.00 0.00 C ATOM 9 C LEU A 1 3.203 -5.427 0.284 1.00 0.00 C ATOM 10 O LEU A 1 3.759 -4.526 0.912 1.00 0.00 O ATOM 11 CB LEU A 1 4.542 -7.267 -0.740 1.00 0.00 C ATOM 12 CG LEU A 1 5.195 -8.632 -0.479 1.00 0.00 C ATOM 13 CD1 LEU A 1 5.882 -9.110 -1.761 1.00 0.00 C ATOM 14 CD2 LEU A 1 6.231 -8.531 0.662 1.00 0.00 C ATOM 0 H1 LEU A 1 2.753 -8.640 1.003 1.00 0.00 H new ATOM 0 H2 LEU A 1 1.722 -7.292 1.022 1.00 0.00 H new ATOM 0 H3 LEU A 1 2.175 -7.993 -0.457 1.00 0.00 H new ATOM 0 HA LEU A 1 4.211 -6.978 1.369 1.00 0.00 H new ATOM 0 HB2 LEU A 1 3.951 -7.307 -1.655 1.00 0.00 H new ATOM 0 HB3 LEU A 1 5.311 -6.509 -0.890 1.00 0.00 H new ATOM 0 HG LEU A 1 4.425 -9.344 -0.181 1.00 0.00 H new ATOM 0 HD11 LEU A 1 6.348 -10.079 -1.584 1.00 0.00 H new ATOM 0 HD12 LEU A 1 5.143 -9.203 -2.557 1.00 0.00 H new ATOM 0 HD13 LEU A 1 6.644 -8.389 -2.056 1.00 0.00 H new ATOM 0 HD21 LEU A 1 6.682 -9.509 0.831 1.00 0.00 H new ATOM 0 HD22 LEU A 1 7.007 -7.816 0.387 1.00 0.00 H new ATOM 0 HD23 LEU A 1 5.736 -8.197 1.574 1.00 0.00 H new ATOM 26 N GLY A 2 2.194 -5.208 -0.554 1.00 0.00 N ATOM 27 CA GLY A 2 1.682 -3.866 -0.775 1.00 0.00 C ATOM 28 C GLY A 2 1.043 -3.336 0.491 1.00 0.00 C ATOM 29 O GLY A 2 1.224 -2.176 0.861 1.00 0.00 O ATOM 0 H GLY A 2 1.720 -5.938 -1.086 1.00 0.00 H new ATOM 0 HA2 GLY A 2 2.492 -3.206 -1.086 1.00 0.00 H new ATOM 0 HA3 GLY A 2 0.951 -3.876 -1.583 1.00 0.00 H new ATOM 33 N LEU A 3 0.288 -4.199 1.152 1.00 0.00 N ATOM 34 CA LEU A 3 -0.382 -3.819 2.378 1.00 0.00 C ATOM 35 C LEU A 3 0.635 -3.494 3.467 1.00 0.00 C ATOM 36 O LEU A 3 0.455 -2.551 4.234 1.00 0.00 O ATOM 37 CB LEU A 3 -1.314 -4.939 2.845 1.00 0.00 C ATOM 38 CG LEU A 3 -2.469 -5.109 1.844 1.00 0.00 C ATOM 39 CD1 LEU A 3 -3.308 -6.325 2.250 1.00 0.00 C ATOM 40 CD2 LEU A 3 -3.355 -3.841 1.817 1.00 0.00 C ATOM 0 H LEU A 3 0.126 -5.163 0.859 1.00 0.00 H new ATOM 0 HA LEU A 3 -0.976 -2.927 2.181 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.759 -5.873 2.935 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.709 -4.707 3.834 1.00 0.00 H new ATOM 0 HG LEU A 3 -2.059 -5.261 0.846 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -4.129 -6.452 1.545 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -2.682 -7.217 2.243 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -3.710 -6.172 3.251 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -4.167 -3.980 1.103 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -3.770 -3.666 2.809 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -2.753 -2.983 1.519 1.00 0.00 H new ATOM 52 N LEU A 4 1.701 -4.286 3.534 1.00 0.00 N ATOM 53 CA LEU A 4 2.733 -4.068 4.541 1.00 0.00 C ATOM 54 C LEU A 4 3.377 -2.691 4.342 1.00 0.00 C ATOM 55 O LEU A 4 3.482 -1.900 5.278 1.00 0.00 O ATOM 56 CB LEU A 4 3.795 -5.180 4.424 1.00 0.00 C ATOM 57 CG LEU A 4 4.523 -5.414 5.766 1.00 0.00 C ATOM 58 CD1 LEU A 4 5.031 -4.088 6.341 1.00 0.00 C ATOM 59 CD2 LEU A 4 3.583 -6.091 6.785 1.00 0.00 C ATOM 0 H LEU A 4 1.872 -5.075 2.911 1.00 0.00 H new ATOM 0 HA LEU A 4 2.288 -4.099 5.536 1.00 0.00 H new ATOM 0 HB2 LEU A 4 3.319 -6.106 4.101 1.00 0.00 H new ATOM 0 HB3 LEU A 4 4.522 -4.911 3.657 1.00 0.00 H new ATOM 0 HG LEU A 4 5.373 -6.070 5.577 1.00 0.00 H new ATOM 0 HD11 LEU A 4 5.541 -4.273 7.286 1.00 0.00 H new ATOM 0 HD12 LEU A 4 5.726 -3.629 5.638 1.00 0.00 H new ATOM 0 HD13 LEU A 4 4.188 -3.417 6.509 1.00 0.00 H new ATOM 0 HD21 LEU A 4 4.115 -6.247 7.723 1.00 0.00 H new ATOM 0 HD22 LEU A 4 2.717 -5.453 6.961 1.00 0.00 H new ATOM 0 HD23 LEU A 4 3.252 -7.052 6.392 1.00 0.00 H new ATOM 71 N SER A 5 3.788 -2.404 3.109 1.00 0.00 N ATOM 72 CA SER A 5 4.403 -1.116 2.800 1.00 0.00 C ATOM 73 C SER A 5 3.396 0.013 2.993 1.00 0.00 C ATOM 74 O SER A 5 3.703 1.046 3.587 1.00 0.00 O ATOM 75 CB SER A 5 4.909 -1.111 1.357 1.00 0.00 C ATOM 76 OG SER A 5 5.536 0.135 1.084 1.00 0.00 O ATOM 0 H SER A 5 3.708 -3.039 2.315 1.00 0.00 H new ATOM 0 HA SER A 5 5.243 -0.961 3.477 1.00 0.00 H new ATOM 0 HB2 SER A 5 5.615 -1.928 1.204 1.00 0.00 H new ATOM 0 HB3 SER A 5 4.080 -1.273 0.668 1.00 0.00 H new ATOM 0 HG SER A 5 5.863 0.141 0.160 1.00 0.00 H new ATOM 82 N TYR A 6 2.190 -0.203 2.484 1.00 0.00 N ATOM 83 CA TYR A 6 1.120 0.782 2.593 1.00 0.00 C ATOM 84 C TYR A 6 0.763 1.034 4.057 1.00 0.00 C ATOM 85 O TYR A 6 0.608 2.180 4.479 1.00 0.00 O ATOM 86 CB TYR A 6 -0.102 0.273 1.823 1.00 0.00 C ATOM 87 CG TYR A 6 -1.302 1.158 2.082 1.00 0.00 C ATOM 88 CD1 TYR A 6 -1.330 2.467 1.589 1.00 0.00 C ATOM 89 CD2 TYR A 6 -2.396 0.657 2.799 1.00 0.00 C ATOM 90 CE1 TYR A 6 -2.449 3.276 1.817 1.00 0.00 C ATOM 91 CE2 TYR A 6 -3.513 1.466 3.028 1.00 0.00 C ATOM 92 CZ TYR A 6 -3.540 2.777 2.537 1.00 0.00 C ATOM 93 OH TYR A 6 -4.643 3.575 2.762 1.00 0.00 O ATOM 0 H TYR A 6 1.927 -1.055 1.989 1.00 0.00 H new ATOM 0 HA TYR A 6 1.454 1.728 2.166 1.00 0.00 H new ATOM 0 HB2 TYR A 6 0.117 0.252 0.755 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -0.327 -0.751 2.123 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -0.489 2.853 1.033 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -2.377 -0.355 3.175 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -2.470 4.287 1.437 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -4.355 1.080 3.583 1.00 0.00 H new ATOM 0 HH TYR A 6 -5.310 3.074 3.276 1.00 0.00 H new ATOM 103 N GLY A 7 0.631 -0.046 4.825 1.00 0.00 N ATOM 104 CA GLY A 7 0.292 0.057 6.246 1.00 0.00 C ATOM 105 C GLY A 7 1.534 -0.109 7.114 1.00 0.00 C ATOM 106 O GLY A 7 1.456 -0.606 8.237 1.00 0.00 O ATOM 0 H GLY A 7 0.753 -1.001 4.489 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.169 1.024 6.445 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.442 -0.706 6.505 1.00 0.00 H new ATOM 110 N ALA A 8 2.680 0.312 6.587 1.00 0.00 N ATOM 111 CA ALA A 8 3.933 0.205 7.326 1.00 0.00 C ATOM 112 C ALA A 8 3.868 1.040 8.602 1.00 0.00 C ATOM 113 O ALA A 8 4.392 0.644 9.643 1.00 0.00 O ATOM 114 CB ALA A 8 5.099 0.681 6.454 1.00 0.00 C ATOM 0 H ALA A 8 2.767 0.727 5.659 1.00 0.00 H new ATOM 0 HA ALA A 8 4.091 -0.839 7.595 1.00 0.00 H new ATOM 0 HB1 ALA A 8 6.030 0.597 7.014 1.00 0.00 H new ATOM 0 HB2 ALA A 8 5.158 0.064 5.557 1.00 0.00 H new ATOM 0 HB3 ALA A 8 4.939 1.721 6.169 1.00 0.00 H new ATOM 120 N GLY A 9 3.218 2.196 8.509 1.00 0.00 N ATOM 121 CA GLY A 9 3.078 3.088 9.658 1.00 0.00 C ATOM 122 C GLY A 9 1.833 3.954 9.511 1.00 0.00 C ATOM 123 O GLY A 9 0.736 3.555 9.903 1.00 0.00 O ATOM 0 H GLY A 9 2.781 2.538 7.653 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.015 2.502 10.575 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.961 3.721 9.744 1.00 0.00 H new