USER MOD reduce.3.24.130724 H: found=0, std=0, add=55, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 56 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 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 8 N GLY A 2 0.796 0.045 4.813 1.00 0.00 N ATOM 9 CA GLY A 2 1.604 0.040 3.607 1.00 0.00 C ATOM 10 C GLY A 2 2.077 -1.375 3.269 1.00 0.00 C ATOM 11 O GLY A 2 3.274 -1.613 3.111 1.00 0.00 O ATOM 0 HA2 GLY A 2 1.025 0.442 2.776 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.466 0.693 3.740 1.00 0.00 H new ATOM 15 N SER A 3 1.113 -2.279 3.170 1.00 0.00 N ATOM 16 CA SER A 3 1.416 -3.665 2.855 1.00 0.00 C ATOM 17 C SER A 3 2.021 -3.762 1.453 1.00 0.00 C ATOM 18 O SER A 3 3.036 -4.430 1.256 1.00 0.00 O ATOM 19 CB SER A 3 0.164 -4.538 2.954 1.00 0.00 C ATOM 20 OG SER A 3 0.230 -5.444 4.051 1.00 0.00 O ATOM 0 H SER A 3 0.122 -2.079 3.302 1.00 0.00 H new ATOM 0 HA SER A 3 2.140 -4.031 3.583 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.714 -3.901 3.062 1.00 0.00 H new ATOM 0 HB3 SER A 3 0.039 -5.099 2.028 1.00 0.00 H new ATOM 0 HG SER A 3 -0.589 -5.982 4.081 1.00 0.00 H new ATOM 26 N LEU A 4 1.375 -3.086 0.515 1.00 0.00 N ATOM 27 CA LEU A 4 1.838 -3.088 -0.862 1.00 0.00 C ATOM 28 C LEU A 4 3.141 -2.294 -0.959 1.00 0.00 C ATOM 29 O LEU A 4 4.154 -2.810 -1.429 1.00 0.00 O ATOM 30 CB LEU A 4 0.737 -2.582 -1.797 1.00 0.00 C ATOM 31 CG LEU A 4 -0.445 -3.528 -2.017 1.00 0.00 C ATOM 32 CD1 LEU A 4 -1.759 -2.751 -2.115 1.00 0.00 C ATOM 33 CD2 LEU A 4 -0.214 -4.419 -3.239 1.00 0.00 C ATOM 0 H LEU A 4 0.534 -2.533 0.681 1.00 0.00 H new ATOM 0 HA LEU A 4 2.060 -4.104 -1.188 1.00 0.00 H new ATOM 0 HB2 LEU A 4 0.355 -1.642 -1.400 1.00 0.00 H new ATOM 0 HB3 LEU A 4 1.184 -2.360 -2.766 1.00 0.00 H new ATOM 0 HG LEU A 4 -0.523 -4.184 -1.150 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -2.583 -3.447 -2.271 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -1.923 -2.196 -1.191 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -1.709 -2.055 -2.952 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -1.069 -5.082 -3.373 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -0.095 -3.797 -4.126 1.00 0.00 H new ATOM 0 HD23 LEU A 4 0.687 -5.014 -3.090 1.00 0.00 H new ATOM 45 N TYR A 5 3.073 -1.049 -0.507 1.00 0.00 N ATOM 46 CA TYR A 5 4.236 -0.179 -0.537 1.00 0.00 C ATOM 47 C TYR A 5 4.226 0.790 0.648 1.00 0.00 C ATOM 48 O TYR A 5 5.094 0.720 1.517 1.00 0.00 O ATOM 49 CB TYR A 5 4.129 0.624 -1.836 1.00 0.00 C ATOM 50 CG TYR A 5 2.969 0.196 -2.737 1.00 0.00 C ATOM 51 CD1 TYR A 5 1.669 0.309 -2.290 1.00 0.00 C ATOM 52 CD2 TYR A 5 3.224 -0.304 -3.998 1.00 0.00 C ATOM 53 CE1 TYR A 5 0.577 -0.092 -3.138 1.00 0.00 C ATOM 54 CE2 TYR A 5 2.131 -0.707 -4.847 1.00 0.00 C ATOM 55 CZ TYR A 5 0.862 -0.582 -4.374 1.00 0.00 C ATOM 56 OH TYR A 5 -0.169 -0.961 -5.176 1.00 0.00 O ATOM 0 H TYR A 5 2.231 -0.623 -0.119 1.00 0.00 H new ATOM 0 HA TYR A 5 5.154 -0.764 -0.481 1.00 0.00 H new ATOM 0 HB2 TYR A 5 4.015 1.680 -1.590 1.00 0.00 H new ATOM 0 HB3 TYR A 5 5.062 0.525 -2.390 1.00 0.00 H new ATOM 0 HD1 TYR A 5 1.470 0.699 -1.303 1.00 0.00 H new ATOM 0 HD2 TYR A 5 4.242 -0.393 -4.348 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -0.445 -0.006 -2.800 1.00 0.00 H new ATOM 0 HE2 TYR A 5 2.316 -1.099 -5.836 1.00 0.00 H new ATOM 0 HH TYR A 5 0.184 -1.290 -6.029 1.00 0.00 H new ATOM 66 N SER A 6 3.235 1.669 0.644 1.00 0.00 N ATOM 67 CA SER A 6 3.102 2.650 1.708 1.00 0.00 C ATOM 68 C SER A 6 1.626 2.835 2.066 1.00 0.00 C ATOM 69 O SER A 6 1.284 3.004 3.236 1.00 0.00 O ATOM 70 CB SER A 6 3.722 3.989 1.304 1.00 0.00 C ATOM 71 OG SER A 6 4.214 4.710 2.430 1.00 0.00 O ATOM 0 H SER A 6 2.517 1.723 -0.078 1.00 0.00 H new ATOM 0 HA SER A 6 3.639 2.282 2.582 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.537 3.814 0.601 1.00 0.00 H new ATOM 0 HB3 SER A 6 2.977 4.592 0.785 1.00 0.00 H new ATOM 0 HG SER A 6 4.604 5.558 2.131 1.00 0.00 H new ATOM 77 N PHE A 7 0.791 2.798 1.038 1.00 0.00 N ATOM 78 CA PHE A 7 -0.641 2.959 1.229 1.00 0.00 C ATOM 79 C PHE A 7 -1.240 1.740 1.934 1.00 0.00 C ATOM 80 O PHE A 7 -2.021 1.884 2.874 1.00 0.00 O ATOM 81 CB PHE A 7 -1.266 3.089 -0.161 1.00 0.00 C ATOM 82 CG PHE A 7 -0.307 3.621 -1.227 1.00 0.00 C ATOM 83 CD1 PHE A 7 0.373 4.780 -1.013 1.00 0.00 C ATOM 84 CD2 PHE A 7 -0.133 2.936 -2.389 1.00 0.00 C ATOM 85 CE1 PHE A 7 1.262 5.274 -2.003 1.00 0.00 C ATOM 86 CE2 PHE A 7 0.756 3.431 -3.380 1.00 0.00 C ATOM 87 CZ PHE A 7 1.435 4.589 -3.166 1.00 0.00 C ATOM 0 H PHE A 7 1.079 2.659 0.069 1.00 0.00 H new ATOM 0 HA PHE A 7 -0.838 3.835 1.846 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -1.636 2.113 -0.474 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -2.129 3.752 -0.100 1.00 0.00 H new ATOM 0 HD1 PHE A 7 0.236 5.324 -0.090 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -0.671 2.015 -2.558 1.00 0.00 H new ATOM 0 HE1 PHE A 7 1.801 6.194 -1.833 1.00 0.00 H new ATOM 0 HE2 PHE A 7 0.892 2.888 -4.303 1.00 0.00 H new ATOM 0 HZ PHE A 7 2.112 4.965 -3.919 1.00 0.00 H new ATOM 97 N GLY A 8 -0.853 0.568 1.452 1.00 0.00 N ATOM 98 CA GLY A 8 -1.343 -0.674 2.024 1.00 0.00 C ATOM 99 C GLY A 8 -2.810 -0.906 1.658 1.00 0.00 C ATOM 100 O GLY A 8 -3.661 -1.032 2.536 1.00 0.00 O ATOM 0 H GLY A 8 -0.206 0.453 0.672 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -0.739 -1.507 1.665 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.235 -0.646 3.108 1.00 0.00 H new ATOM 104 N LEU A 9 -3.061 -0.956 0.356 1.00 0.00 N ATOM 105 CA LEU A 9 -4.410 -1.170 -0.138 1.00 0.00 C ATOM 106 C LEU A 9 -4.856 -2.592 0.211 1.00 0.00 C ATOM 107 O LEU A 9 -4.045 -3.416 0.631 1.00 0.00 O ATOM 108 CB LEU A 9 -4.490 -0.849 -1.631 1.00 0.00 C ATOM 109 CG LEU A 9 -4.608 0.632 -1.993 1.00 0.00 C ATOM 110 CD1 LEU A 9 -5.544 1.359 -1.027 1.00 0.00 C ATOM 111 CD2 LEU A 9 -3.229 1.291 -2.062 1.00 0.00 C ATOM 0 H LEU A 9 -2.352 -0.852 -0.370 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.108 -0.488 0.349 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -3.601 -1.252 -2.117 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -5.348 -1.374 -2.050 1.00 0.00 H new ATOM 0 HG LEU A 9 -5.050 0.707 -2.987 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -5.610 2.410 -1.307 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -6.535 0.908 -1.072 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.154 1.277 -0.012 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -3.341 2.344 -2.321 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -2.736 1.206 -1.093 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.625 0.793 -2.821 1.00 0.00 H new