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 0.827 0.225 4.762 1.00 0.00 N ATOM 9 CA GLY A 2 1.675 0.184 3.583 1.00 0.00 C ATOM 10 C GLY A 2 2.144 -1.243 3.295 1.00 0.00 C ATOM 11 O GLY A 2 3.339 -1.486 3.129 1.00 0.00 O ATOM 0 HA2 GLY A 2 1.128 0.571 2.723 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.539 0.832 3.729 1.00 0.00 H new ATOM 15 N SER A 3 1.180 -2.150 3.242 1.00 0.00 N ATOM 16 CA SER A 3 1.479 -3.547 2.976 1.00 0.00 C ATOM 17 C SER A 3 2.066 -3.698 1.572 1.00 0.00 C ATOM 18 O SER A 3 3.078 -4.373 1.387 1.00 0.00 O ATOM 19 CB SER A 3 0.229 -4.416 3.126 1.00 0.00 C ATOM 20 OG SER A 3 0.476 -5.773 2.766 1.00 0.00 O ATOM 0 H SER A 3 0.190 -1.945 3.379 1.00 0.00 H new ATOM 0 HA SER A 3 2.213 -3.885 3.708 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.121 -4.372 4.157 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.569 -4.015 2.501 1.00 0.00 H new ATOM 0 HG SER A 3 -0.346 -6.296 2.877 1.00 0.00 H new ATOM 26 N LEU A 4 1.405 -3.059 0.617 1.00 0.00 N ATOM 27 CA LEU A 4 1.849 -3.113 -0.765 1.00 0.00 C ATOM 28 C LEU A 4 3.151 -2.323 -0.910 1.00 0.00 C ATOM 29 O LEU A 4 4.158 -2.857 -1.374 1.00 0.00 O ATOM 30 CB LEU A 4 0.737 -2.644 -1.704 1.00 0.00 C ATOM 31 CG LEU A 4 -0.447 -3.598 -1.871 1.00 0.00 C ATOM 32 CD1 LEU A 4 -1.763 -2.825 -1.981 1.00 0.00 C ATOM 33 CD2 LEU A 4 -0.232 -4.536 -3.061 1.00 0.00 C ATOM 0 H LEU A 4 0.565 -2.501 0.774 1.00 0.00 H new ATOM 0 HA LEU A 4 2.066 -4.141 -1.055 1.00 0.00 H new ATOM 0 HB2 LEU A 4 0.360 -1.689 -1.339 1.00 0.00 H new ATOM 0 HB3 LEU A 4 1.172 -2.461 -2.687 1.00 0.00 H new ATOM 0 HG LEU A 4 -0.513 -4.220 -0.978 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -2.589 -3.527 -2.099 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -1.915 -2.235 -1.077 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -1.724 -2.162 -2.845 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -1.088 -5.204 -3.157 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -0.126 -3.948 -3.973 1.00 0.00 H new ATOM 0 HD23 LEU A 4 0.671 -5.125 -2.901 1.00 0.00 H new ATOM 45 N TYR A 5 3.089 -1.063 -0.505 1.00 0.00 N ATOM 46 CA TYR A 5 4.250 -0.193 -0.585 1.00 0.00 C ATOM 47 C TYR A 5 4.256 0.820 0.562 1.00 0.00 C ATOM 48 O TYR A 5 5.136 0.785 1.421 1.00 0.00 O ATOM 49 CB TYR A 5 4.125 0.557 -1.912 1.00 0.00 C ATOM 50 CG TYR A 5 2.954 0.095 -2.781 1.00 0.00 C ATOM 51 CD1 TYR A 5 1.659 0.226 -2.320 1.00 0.00 C ATOM 52 CD2 TYR A 5 3.191 -0.453 -4.024 1.00 0.00 C ATOM 53 CE1 TYR A 5 0.557 -0.209 -3.138 1.00 0.00 C ATOM 54 CE2 TYR A 5 2.088 -0.888 -4.842 1.00 0.00 C ATOM 55 CZ TYR A 5 0.826 -0.745 -4.358 1.00 0.00 C ATOM 56 OH TYR A 5 -0.216 -1.156 -5.130 1.00 0.00 O ATOM 0 H TYR A 5 2.253 -0.624 -0.120 1.00 0.00 H new ATOM 0 HA TYR A 5 5.170 -0.774 -0.519 1.00 0.00 H new ATOM 0 HB2 TYR A 5 4.013 1.622 -1.707 1.00 0.00 H new ATOM 0 HB3 TYR A 5 5.051 0.436 -2.474 1.00 0.00 H new ATOM 0 HD1 TYR A 5 1.473 0.655 -1.346 1.00 0.00 H new ATOM 0 HD2 TYR A 5 4.204 -0.556 -4.384 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -0.461 -0.112 -2.790 1.00 0.00 H new ATOM 0 HE2 TYR A 5 2.260 -1.318 -5.818 1.00 0.00 H new ATOM 0 HH TYR A 5 0.125 -1.517 -5.975 1.00 0.00 H new ATOM 66 N SER A 6 3.265 1.699 0.538 1.00 0.00 N ATOM 67 CA SER A 6 3.145 2.720 1.564 1.00 0.00 C ATOM 68 C SER A 6 1.674 2.919 1.935 1.00 0.00 C ATOM 69 O SER A 6 1.347 3.133 3.101 1.00 0.00 O ATOM 70 CB SER A 6 3.758 4.042 1.100 1.00 0.00 C ATOM 71 OG SER A 6 3.278 5.149 1.858 1.00 0.00 O ATOM 0 H SER A 6 2.537 1.725 -0.176 1.00 0.00 H new ATOM 0 HA SER A 6 3.693 2.385 2.445 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.843 3.988 1.185 1.00 0.00 H new ATOM 0 HB3 SER A 6 3.528 4.198 0.046 1.00 0.00 H new ATOM 0 HG SER A 6 3.694 5.974 1.532 1.00 0.00 H new ATOM 77 N PHE A 7 0.825 2.840 0.920 1.00 0.00 N ATOM 78 CA PHE A 7 -0.604 3.008 1.124 1.00 0.00 C ATOM 79 C PHE A 7 -1.193 1.818 1.884 1.00 0.00 C ATOM 80 O PHE A 7 -1.960 1.999 2.828 1.00 0.00 O ATOM 81 CB PHE A 7 -1.248 3.084 -0.261 1.00 0.00 C ATOM 82 CG PHE A 7 -0.304 3.576 -1.360 1.00 0.00 C ATOM 83 CD1 PHE A 7 0.377 4.742 -1.201 1.00 0.00 C ATOM 84 CD2 PHE A 7 -0.146 2.846 -2.498 1.00 0.00 C ATOM 85 CE1 PHE A 7 1.253 5.198 -2.221 1.00 0.00 C ATOM 86 CE2 PHE A 7 0.729 3.303 -3.519 1.00 0.00 C ATOM 87 CZ PHE A 7 1.410 4.469 -3.358 1.00 0.00 C ATOM 0 H PHE A 7 1.100 2.662 -0.046 1.00 0.00 H new ATOM 0 HA PHE A 7 -0.793 3.908 1.710 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -1.621 2.096 -0.532 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -2.111 3.748 -0.213 1.00 0.00 H new ATOM 0 HD1 PHE A 7 0.252 5.322 -0.298 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -0.686 1.919 -2.624 1.00 0.00 H new ATOM 0 HE1 PHE A 7 1.795 6.124 -2.094 1.00 0.00 H new ATOM 0 HE2 PHE A 7 0.853 2.725 -4.423 1.00 0.00 H new ATOM 0 HZ PHE A 7 2.076 4.816 -4.134 1.00 0.00 H new ATOM 97 N GLY A 8 -0.812 0.628 1.443 1.00 0.00 N ATOM 98 CA GLY A 8 -1.293 -0.591 2.069 1.00 0.00 C ATOM 99 C GLY A 8 -2.765 -0.837 1.730 1.00 0.00 C ATOM 100 O GLY A 8 -3.604 -0.930 2.625 1.00 0.00 O ATOM 0 H GLY A 8 -0.175 0.483 0.659 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -0.693 -1.437 1.735 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.172 -0.521 3.150 1.00 0.00 H new ATOM 104 N LEU A 9 -3.032 -0.937 0.437 1.00 0.00 N ATOM 105 CA LEU A 9 -4.389 -1.171 -0.031 1.00 0.00 C ATOM 106 C LEU A 9 -4.829 -2.577 0.378 1.00 0.00 C ATOM 107 O LEU A 9 -3.998 -3.469 0.545 1.00 0.00 O ATOM 108 CB LEU A 9 -4.489 -0.908 -1.534 1.00 0.00 C ATOM 109 CG LEU A 9 -4.613 0.559 -1.952 1.00 0.00 C ATOM 110 CD1 LEU A 9 -5.536 1.323 -1.002 1.00 0.00 C ATOM 111 CD2 LEU A 9 -3.236 1.215 -2.065 1.00 0.00 C ATOM 0 H LEU A 9 -2.333 -0.860 -0.302 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.081 -0.471 0.438 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -3.607 -1.329 -2.016 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -5.352 -1.450 -1.921 1.00 0.00 H new ATOM 0 HG LEU A 9 -5.069 0.595 -2.942 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -5.607 2.363 -1.321 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -6.528 0.871 -1.016 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.132 1.281 0.010 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -3.353 2.257 -2.363 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -2.730 1.168 -1.100 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.642 0.688 -2.812 1.00 0.00 H new