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+ -115:sc= -0.747 (180deg=-0.95) 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 4.490 -7.794 2.768 1.00 0.00 N ATOM 8 CA LEU A 1 4.967 -7.870 1.388 1.00 0.00 C ATOM 9 C LEU A 1 3.924 -7.326 0.413 1.00 0.00 C ATOM 10 O LEU A 1 3.819 -7.795 -0.721 1.00 0.00 O ATOM 11 CB LEU A 1 5.284 -9.324 1.028 1.00 0.00 C ATOM 12 CG LEU A 1 6.454 -9.832 1.881 1.00 0.00 C ATOM 13 CD1 LEU A 1 6.597 -11.345 1.680 1.00 0.00 C ATOM 14 CD2 LEU A 1 7.767 -9.130 1.476 1.00 0.00 C ATOM 0 H1 LEU A 1 5.084 -7.130 3.305 1.00 0.00 H new ATOM 0 H2 LEU A 1 3.505 -7.462 2.777 1.00 0.00 H new ATOM 0 H3 LEU A 1 4.542 -8.736 3.206 1.00 0.00 H new ATOM 0 HA LEU A 1 5.868 -7.261 1.309 1.00 0.00 H new ATOM 0 HB2 LEU A 1 4.405 -9.948 1.192 1.00 0.00 H new ATOM 0 HB3 LEU A 1 5.535 -9.399 -0.030 1.00 0.00 H new ATOM 0 HG LEU A 1 6.253 -9.610 2.929 1.00 0.00 H new ATOM 0 HD11 LEU A 1 7.426 -11.715 2.283 1.00 0.00 H new ATOM 0 HD12 LEU A 1 5.676 -11.841 1.986 1.00 0.00 H new ATOM 0 HD13 LEU A 1 6.790 -11.556 0.628 1.00 0.00 H new ATOM 0 HD21 LEU A 1 8.585 -9.504 2.092 1.00 0.00 H new ATOM 0 HD22 LEU A 1 7.980 -9.335 0.427 1.00 0.00 H new ATOM 0 HD23 LEU A 1 7.665 -8.055 1.622 1.00 0.00 H new ATOM 26 N GLY A 2 3.155 -6.335 0.856 1.00 0.00 N ATOM 27 CA GLY A 2 2.129 -5.746 0.002 1.00 0.00 C ATOM 28 C GLY A 2 1.175 -4.864 0.800 1.00 0.00 C ATOM 29 O GLY A 2 0.619 -3.902 0.272 1.00 0.00 O ATOM 0 H GLY A 2 3.221 -5.928 1.789 1.00 0.00 H new ATOM 0 HA2 GLY A 2 2.602 -5.155 -0.782 1.00 0.00 H new ATOM 0 HA3 GLY A 2 1.566 -6.538 -0.492 1.00 0.00 H new ATOM 33 N LEU A 3 0.984 -5.197 2.073 1.00 0.00 N ATOM 34 CA LEU A 3 0.087 -4.425 2.931 1.00 0.00 C ATOM 35 C LEU A 3 0.831 -3.244 3.549 1.00 0.00 C ATOM 36 O LEU A 3 0.237 -2.411 4.230 1.00 0.00 O ATOM 37 CB LEU A 3 -0.464 -5.315 4.047 1.00 0.00 C ATOM 38 CG LEU A 3 -1.163 -6.543 3.448 1.00 0.00 C ATOM 39 CD1 LEU A 3 -1.631 -7.455 4.586 1.00 0.00 C ATOM 40 CD2 LEU A 3 -2.377 -6.107 2.611 1.00 0.00 C ATOM 0 H LEU A 3 1.434 -5.989 2.532 1.00 0.00 H new ATOM 0 HA LEU A 3 -0.737 -4.051 2.323 1.00 0.00 H new ATOM 0 HB2 LEU A 3 0.347 -5.633 4.703 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.167 -4.750 4.659 1.00 0.00 H new ATOM 0 HG LEU A 3 -0.464 -7.077 2.804 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -2.129 -8.330 4.169 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -0.771 -7.773 5.175 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -2.327 -6.912 5.225 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -2.865 -6.987 2.191 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -3.082 -5.569 3.245 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -2.046 -5.455 1.802 1.00 0.00 H new ATOM 52 N LEU A 4 2.135 -3.188 3.313 1.00 0.00 N ATOM 53 CA LEU A 4 2.963 -2.114 3.855 1.00 0.00 C ATOM 54 C LEU A 4 2.560 -0.754 3.277 1.00 0.00 C ATOM 55 O LEU A 4 2.540 0.249 3.988 1.00 0.00 O ATOM 56 CB LEU A 4 4.435 -2.382 3.528 1.00 0.00 C ATOM 57 CG LEU A 4 4.936 -3.614 4.299 1.00 0.00 C ATOM 58 CD1 LEU A 4 6.315 -4.009 3.758 1.00 0.00 C ATOM 59 CD2 LEU A 4 5.041 -3.305 5.807 1.00 0.00 C ATOM 0 H LEU A 4 2.643 -3.871 2.751 1.00 0.00 H new ATOM 0 HA LEU A 4 2.816 -2.089 4.935 1.00 0.00 H new ATOM 0 HB2 LEU A 4 4.553 -2.542 2.456 1.00 0.00 H new ATOM 0 HB3 LEU A 4 5.037 -1.512 3.789 1.00 0.00 H new ATOM 0 HG LEU A 4 4.230 -4.433 4.164 1.00 0.00 H new ATOM 0 HD11 LEU A 4 6.681 -4.882 4.298 1.00 0.00 H new ATOM 0 HD12 LEU A 4 6.236 -4.245 2.697 1.00 0.00 H new ATOM 0 HD13 LEU A 4 7.010 -3.181 3.894 1.00 0.00 H new ATOM 0 HD21 LEU A 4 5.397 -4.189 6.336 1.00 0.00 H new ATOM 0 HD22 LEU A 4 5.740 -2.483 5.962 1.00 0.00 H new ATOM 0 HD23 LEU A 4 4.060 -3.024 6.190 1.00 0.00 H new ATOM 71 N SER A 5 2.268 -0.727 1.980 1.00 0.00 N ATOM 72 CA SER A 5 1.901 0.518 1.307 1.00 0.00 C ATOM 73 C SER A 5 0.623 1.129 1.881 1.00 0.00 C ATOM 74 O SER A 5 0.387 2.328 1.736 1.00 0.00 O ATOM 75 CB SER A 5 1.712 0.259 -0.187 1.00 0.00 C ATOM 76 OG SER A 5 1.427 1.486 -0.845 1.00 0.00 O ATOM 0 H SER A 5 2.278 -1.548 1.375 1.00 0.00 H new ATOM 0 HA SER A 5 2.712 1.228 1.469 1.00 0.00 H new ATOM 0 HB2 SER A 5 2.612 -0.191 -0.606 1.00 0.00 H new ATOM 0 HB3 SER A 5 0.898 -0.449 -0.345 1.00 0.00 H new ATOM 0 HG SER A 5 1.307 1.323 -1.804 1.00 0.00 H new ATOM 82 N TYR A 6 -0.201 0.312 2.528 1.00 0.00 N ATOM 83 CA TYR A 6 -1.445 0.817 3.106 1.00 0.00 C ATOM 84 C TYR A 6 -1.149 1.868 4.172 1.00 0.00 C ATOM 85 O TYR A 6 -1.811 2.905 4.233 1.00 0.00 O ATOM 86 CB TYR A 6 -2.253 -0.333 3.719 1.00 0.00 C ATOM 87 CG TYR A 6 -2.909 -1.140 2.617 1.00 0.00 C ATOM 88 CD1 TYR A 6 -2.117 -1.850 1.706 1.00 0.00 C ATOM 89 CD2 TYR A 6 -4.306 -1.183 2.510 1.00 0.00 C ATOM 90 CE1 TYR A 6 -2.720 -2.603 0.691 1.00 0.00 C ATOM 91 CE2 TYR A 6 -4.908 -1.936 1.493 1.00 0.00 C ATOM 92 CZ TYR A 6 -4.115 -2.644 0.584 1.00 0.00 C ATOM 93 OH TYR A 6 -4.708 -3.386 -0.417 1.00 0.00 O ATOM 0 H TYR A 6 -0.037 -0.685 2.665 1.00 0.00 H new ATOM 0 HA TYR A 6 -2.031 1.277 2.311 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -1.600 -0.973 4.312 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -3.012 0.062 4.394 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -1.041 -1.817 1.786 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -4.918 -0.636 3.211 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -2.108 -3.152 -0.010 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -5.984 -1.970 1.411 1.00 0.00 H new ATOM 0 HH TYR A 6 -5.682 -3.308 -0.349 1.00 0.00 H new ATOM 103 N GLY A 7 -0.148 1.599 5.009 1.00 0.00 N ATOM 104 CA GLY A 7 0.233 2.534 6.069 1.00 0.00 C ATOM 105 C GLY A 7 0.652 1.788 7.331 1.00 0.00 C ATOM 106 O GLY A 7 0.089 1.999 8.404 1.00 0.00 O ATOM 0 H GLY A 7 0.411 0.747 4.975 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.053 3.164 5.725 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.604 3.195 6.294 1.00 0.00 H new ATOM 110 N ALA A 8 1.649 0.917 7.194 1.00 0.00 N ATOM 111 CA ALA A 8 2.144 0.141 8.331 1.00 0.00 C ATOM 112 C ALA A 8 3.206 0.927 9.093 1.00 0.00 C ATOM 113 O ALA A 8 3.771 0.436 10.069 1.00 0.00 O ATOM 114 CB ALA A 8 2.741 -1.180 7.842 1.00 0.00 C ATOM 0 H ALA A 8 2.128 0.731 6.313 1.00 0.00 H new ATOM 0 HA ALA A 8 1.307 -0.063 8.999 1.00 0.00 H new ATOM 0 HB1 ALA A 8 3.107 -1.752 8.695 1.00 0.00 H new ATOM 0 HB2 ALA A 8 1.975 -1.755 7.322 1.00 0.00 H new ATOM 0 HB3 ALA A 8 3.567 -0.976 7.161 1.00 0.00 H new ATOM 120 N GLY A 9 3.475 2.151 8.637 1.00 0.00 N ATOM 121 CA GLY A 9 4.476 3.010 9.277 1.00 0.00 C ATOM 122 C GLY A 9 3.851 4.329 9.700 1.00 0.00 C ATOM 123 O GLY A 9 4.455 5.116 10.429 1.00 0.00 O ATOM 0 H GLY A 9 3.016 2.571 7.829 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.896 2.504 10.146 1.00 0.00 H new ATOM 0 HA3 GLY A 9 5.300 3.195 8.587 1.00 0.00 H new