USER MOD reduce.3.24.130724 H: found=0, std=0, add=61, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 61 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.329 -1.036 7.836 1.00 0.00 N ATOM 2 CA GLY A 1 0.328 0.247 7.153 1.00 0.00 C ATOM 3 C GLY A 1 1.313 0.247 5.983 1.00 0.00 C ATOM 4 O GLY A 1 2.520 0.379 6.184 1.00 0.00 O ATOM 0 H1 GLY A 1 -0.348 -1.010 8.625 1.00 0.00 H new ATOM 0 H2 GLY A 1 0.053 -1.785 7.169 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.282 -1.233 8.203 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -0.675 0.468 6.788 1.00 0.00 H new ATOM 0 HA3 GLY A 1 0.593 1.037 7.856 1.00 0.00 H new ATOM 8 N GLY A 2 0.763 0.097 4.788 1.00 0.00 N ATOM 9 CA GLY A 2 1.578 0.078 3.585 1.00 0.00 C ATOM 10 C GLY A 2 2.052 -1.341 3.266 1.00 0.00 C ATOM 11 O GLY A 2 3.250 -1.584 3.126 1.00 0.00 O ATOM 0 H GLY A 2 -0.238 -0.013 4.626 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.003 0.470 2.746 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.440 0.732 3.715 1.00 0.00 H new ATOM 15 N SER A 3 1.087 -2.242 3.161 1.00 0.00 N ATOM 16 CA SER A 3 1.390 -3.632 2.861 1.00 0.00 C ATOM 17 C SER A 3 2.015 -3.742 1.468 1.00 0.00 C ATOM 18 O SER A 3 3.029 -4.415 1.292 1.00 0.00 O ATOM 19 CB SER A 3 0.133 -4.501 2.950 1.00 0.00 C ATOM 20 OG SER A 3 0.444 -5.857 3.256 1.00 0.00 O ATOM 0 H SER A 3 0.095 -2.037 3.278 1.00 0.00 H new ATOM 0 HA SER A 3 2.103 -3.995 3.602 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.532 -4.100 3.715 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.406 -4.457 2.004 1.00 0.00 H new ATOM 0 HG SER A 3 -0.384 -6.379 3.306 1.00 0.00 H new ATOM 26 N LEU A 4 1.382 -3.073 0.516 1.00 0.00 N ATOM 27 CA LEU A 4 1.864 -3.087 -0.855 1.00 0.00 C ATOM 28 C LEU A 4 3.171 -2.296 -0.940 1.00 0.00 C ATOM 29 O LEU A 4 4.189 -2.819 -1.391 1.00 0.00 O ATOM 30 CB LEU A 4 0.777 -2.586 -1.809 1.00 0.00 C ATOM 31 CG LEU A 4 -0.403 -3.532 -2.037 1.00 0.00 C ATOM 32 CD1 LEU A 4 -1.714 -2.752 -2.160 1.00 0.00 C ATOM 33 CD2 LEU A 4 -0.157 -4.433 -3.248 1.00 0.00 C ATOM 0 H LEU A 4 0.540 -2.518 0.667 1.00 0.00 H new ATOM 0 HA LEU A 4 2.088 -4.106 -1.171 1.00 0.00 H new ATOM 0 HB2 LEU A 4 0.391 -1.642 -1.425 1.00 0.00 H new ATOM 0 HB3 LEU A 4 1.238 -2.373 -2.774 1.00 0.00 H new ATOM 0 HG LEU A 4 -0.494 -4.181 -1.166 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -2.537 -3.448 -2.322 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -1.890 -2.189 -1.244 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -1.650 -2.063 -3.003 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -1.011 -5.096 -3.388 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -0.025 -3.818 -4.138 1.00 0.00 H new ATOM 0 HD23 LEU A 4 0.741 -5.028 -3.082 1.00 0.00 H new ATOM 45 N TYR A 5 3.100 -1.048 -0.499 1.00 0.00 N ATOM 46 CA TYR A 5 4.265 -0.179 -0.520 1.00 0.00 C ATOM 47 C TYR A 5 4.241 0.799 0.656 1.00 0.00 C ATOM 48 O TYR A 5 5.096 0.735 1.538 1.00 0.00 O ATOM 49 CB TYR A 5 4.177 0.611 -1.828 1.00 0.00 C ATOM 50 CG TYR A 5 3.029 0.178 -2.741 1.00 0.00 C ATOM 51 CD1 TYR A 5 1.723 0.299 -2.312 1.00 0.00 C ATOM 52 CD2 TYR A 5 3.300 -0.333 -3.995 1.00 0.00 C ATOM 53 CE1 TYR A 5 0.642 -0.108 -3.172 1.00 0.00 C ATOM 54 CE2 TYR A 5 2.219 -0.741 -4.854 1.00 0.00 C ATOM 55 CZ TYR A 5 0.944 -0.608 -4.401 1.00 0.00 C ATOM 56 OH TYR A 5 -0.078 -0.992 -5.213 1.00 0.00 O ATOM 0 H TYR A 5 2.254 -0.618 -0.125 1.00 0.00 H new ATOM 0 HA TYR A 5 5.182 -0.764 -0.445 1.00 0.00 H new ATOM 0 HB2 TYR A 5 4.062 1.669 -1.594 1.00 0.00 H new ATOM 0 HB3 TYR A 5 5.117 0.504 -2.369 1.00 0.00 H new ATOM 0 HD1 TYR A 5 1.512 0.699 -1.331 1.00 0.00 H new ATOM 0 HD2 TYR A 5 4.322 -0.427 -4.331 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -0.385 -0.018 -2.849 1.00 0.00 H new ATOM 0 HE2 TYR A 5 2.417 -1.144 -5.836 1.00 0.00 H new ATOM 0 HH TYR A 5 0.285 -1.328 -6.059 1.00 0.00 H new ATOM 66 N SER A 6 3.252 1.680 0.631 1.00 0.00 N ATOM 67 CA SER A 6 3.105 2.670 1.684 1.00 0.00 C ATOM 68 C SER A 6 1.625 2.861 2.020 1.00 0.00 C ATOM 69 O SER A 6 1.267 3.041 3.183 1.00 0.00 O ATOM 70 CB SER A 6 3.734 4.004 1.277 1.00 0.00 C ATOM 71 OG SER A 6 3.446 5.038 2.215 1.00 0.00 O ATOM 0 H SER A 6 2.544 1.729 -0.102 1.00 0.00 H new ATOM 0 HA SER A 6 3.628 2.308 2.569 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.814 3.884 1.190 1.00 0.00 H new ATOM 0 HB3 SER A 6 3.365 4.294 0.293 1.00 0.00 H new ATOM 0 HG SER A 6 3.866 5.873 1.921 1.00 0.00 H new ATOM 77 N PHE A 7 0.805 2.816 0.981 1.00 0.00 N ATOM 78 CA PHE A 7 -0.628 2.982 1.151 1.00 0.00 C ATOM 79 C PHE A 7 -1.241 1.771 1.858 1.00 0.00 C ATOM 80 O PHE A 7 -2.034 1.925 2.786 1.00 0.00 O ATOM 81 CB PHE A 7 -1.235 3.101 -0.248 1.00 0.00 C ATOM 82 CG PHE A 7 -0.260 3.624 -1.306 1.00 0.00 C ATOM 83 CD1 PHE A 7 0.419 4.782 -1.093 1.00 0.00 C ATOM 84 CD2 PHE A 7 -0.073 2.929 -2.460 1.00 0.00 C ATOM 85 CE1 PHE A 7 1.323 5.267 -2.074 1.00 0.00 C ATOM 86 CE2 PHE A 7 0.831 3.413 -3.441 1.00 0.00 C ATOM 87 CZ PHE A 7 1.511 4.572 -3.228 1.00 0.00 C ATOM 0 H PHE A 7 1.106 2.667 0.018 1.00 0.00 H new ATOM 0 HA PHE A 7 -0.830 3.864 1.758 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -1.602 2.123 -0.558 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -2.098 3.765 -0.203 1.00 0.00 H new ATOM 0 HD1 PHE A 7 0.271 5.334 -0.176 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -0.612 2.009 -2.630 1.00 0.00 H new ATOM 0 HE1 PHE A 7 1.861 6.188 -1.904 1.00 0.00 H new ATOM 0 HE2 PHE A 7 0.979 2.861 -4.357 1.00 0.00 H new ATOM 0 HZ PHE A 7 2.199 4.940 -3.974 1.00 0.00 H new ATOM 97 N GLY A 8 -0.850 0.594 1.392 1.00 0.00 N ATOM 98 CA GLY A 8 -1.350 -0.642 1.968 1.00 0.00 C ATOM 99 C GLY A 8 -2.813 -0.875 1.582 1.00 0.00 C ATOM 100 O GLY A 8 -3.676 -0.992 2.450 1.00 0.00 O ATOM 0 H GLY A 8 -0.193 0.470 0.622 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -0.742 -1.479 1.625 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.258 -0.605 3.053 1.00 0.00 H new ATOM 104 N LEU A 9 -3.045 -0.933 0.279 1.00 0.00 N ATOM 105 CA LEU A 9 -4.388 -1.149 -0.232 1.00 0.00 C ATOM 106 C LEU A 9 -4.842 -2.567 0.122 1.00 0.00 C ATOM 107 O LEU A 9 -4.396 -3.537 -0.489 1.00 0.00 O ATOM 108 CB LEU A 9 -4.448 -0.842 -1.730 1.00 0.00 C ATOM 109 CG LEU A 9 -4.557 0.638 -2.106 1.00 0.00 C ATOM 110 CD1 LEU A 9 -5.504 1.376 -1.158 1.00 0.00 C ATOM 111 CD2 LEU A 9 -3.176 1.293 -2.162 1.00 0.00 C ATOM 0 H LEU A 9 -2.326 -0.834 -0.438 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.089 -0.461 0.240 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -3.554 -1.252 -2.201 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -5.302 -1.369 -2.155 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.985 0.706 -3.106 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -5.563 2.425 -1.447 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -6.496 0.928 -1.213 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.128 1.302 -0.138 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -3.282 2.344 -2.431 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -2.697 1.215 -1.186 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.564 0.787 -2.909 1.00 0.00 H new HETATM 123 N NH2 A 10 -5.725 -2.643 1.108 1.00 0.00 N TER 126 NH2 A 10