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 1.050 0.025 5.113 1.00 0.00 N ATOM 9 CA GLY A 2 1.326 -0.087 3.690 1.00 0.00 C ATOM 10 C GLY A 2 1.824 -1.491 3.338 1.00 0.00 C ATOM 11 O GLY A 2 3.029 -1.725 3.259 1.00 0.00 O ATOM 0 HA2 GLY A 2 0.423 0.136 3.122 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.074 0.651 3.402 1.00 0.00 H new ATOM 15 N SER A 3 0.870 -2.388 3.133 1.00 0.00 N ATOM 16 CA SER A 3 1.196 -3.762 2.791 1.00 0.00 C ATOM 17 C SER A 3 1.904 -3.809 1.435 1.00 0.00 C ATOM 18 O SER A 3 2.933 -4.469 1.290 1.00 0.00 O ATOM 19 CB SER A 3 -0.059 -4.636 2.765 1.00 0.00 C ATOM 20 OG SER A 3 0.184 -5.936 3.298 1.00 0.00 O ATOM 0 H SER A 3 -0.128 -2.190 3.197 1.00 0.00 H new ATOM 0 HA SER A 3 1.864 -4.156 3.557 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.850 -4.152 3.337 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.417 -4.726 1.739 1.00 0.00 H new ATOM 0 HG SER A 3 -0.642 -6.463 3.265 1.00 0.00 H new ATOM 26 N LEU A 4 1.326 -3.100 0.477 1.00 0.00 N ATOM 27 CA LEU A 4 1.888 -3.054 -0.862 1.00 0.00 C ATOM 28 C LEU A 4 3.192 -2.252 -0.835 1.00 0.00 C ATOM 29 O LEU A 4 4.240 -2.751 -1.241 1.00 0.00 O ATOM 30 CB LEU A 4 0.858 -2.518 -1.858 1.00 0.00 C ATOM 31 CG LEU A 4 -0.310 -3.452 -2.181 1.00 0.00 C ATOM 32 CD1 LEU A 4 -1.608 -2.664 -2.363 1.00 0.00 C ATOM 33 CD2 LEU A 4 0.006 -4.325 -3.398 1.00 0.00 C ATOM 0 H LEU A 4 0.474 -2.553 0.601 1.00 0.00 H new ATOM 0 HA LEU A 4 2.136 -4.058 -1.205 1.00 0.00 H new ATOM 0 HB2 LEU A 4 0.454 -1.585 -1.466 1.00 0.00 H new ATOM 0 HB3 LEU A 4 1.372 -2.276 -2.788 1.00 0.00 H new ATOM 0 HG LEU A 4 -0.456 -4.122 -1.333 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -2.422 -3.352 -2.592 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -1.837 -2.123 -1.445 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -1.491 -1.955 -3.182 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -0.841 -4.979 -3.606 1.00 0.00 H new ATOM 0 HD22 LEU A 4 0.194 -3.689 -4.263 1.00 0.00 H new ATOM 0 HD23 LEU A 4 0.890 -4.929 -3.193 1.00 0.00 H new ATOM 45 N TYR A 5 3.083 -1.023 -0.353 1.00 0.00 N ATOM 46 CA TYR A 5 4.240 -0.147 -0.268 1.00 0.00 C ATOM 47 C TYR A 5 4.130 0.789 0.938 1.00 0.00 C ATOM 48 O TYR A 5 4.930 0.703 1.869 1.00 0.00 O ATOM 49 CB TYR A 5 4.231 0.689 -1.549 1.00 0.00 C ATOM 50 CG TYR A 5 3.152 0.278 -2.554 1.00 0.00 C ATOM 51 CD1 TYR A 5 1.818 0.372 -2.211 1.00 0.00 C ATOM 52 CD2 TYR A 5 3.512 -0.187 -3.802 1.00 0.00 C ATOM 53 CE1 TYR A 5 0.803 -0.016 -3.155 1.00 0.00 C ATOM 54 CE2 TYR A 5 2.496 -0.574 -4.747 1.00 0.00 C ATOM 55 CZ TYR A 5 1.192 -0.469 -4.377 1.00 0.00 C ATOM 56 OH TYR A 5 0.233 -0.834 -5.268 1.00 0.00 O ATOM 0 H TYR A 5 2.212 -0.613 -0.017 1.00 0.00 H new ATOM 0 HA TYR A 5 5.155 -0.729 -0.155 1.00 0.00 H new ATOM 0 HB2 TYR A 5 4.087 1.737 -1.286 1.00 0.00 H new ATOM 0 HB3 TYR A 5 5.207 0.612 -2.028 1.00 0.00 H new ATOM 0 HD1 TYR A 5 1.536 0.737 -1.234 1.00 0.00 H new ATOM 0 HD2 TYR A 5 4.555 -0.261 -4.070 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -0.244 0.051 -2.899 1.00 0.00 H new ATOM 0 HE2 TYR A 5 2.764 -0.939 -5.727 1.00 0.00 H new ATOM 0 HH TYR A 5 0.656 -1.136 -6.099 1.00 0.00 H new ATOM 66 N SER A 6 3.135 1.661 0.881 1.00 0.00 N ATOM 67 CA SER A 6 2.912 2.612 1.957 1.00 0.00 C ATOM 68 C SER A 6 1.412 2.777 2.206 1.00 0.00 C ATOM 69 O SER A 6 0.980 2.908 3.351 1.00 0.00 O ATOM 70 CB SER A 6 3.548 3.967 1.636 1.00 0.00 C ATOM 71 OG SER A 6 4.044 4.615 2.805 1.00 0.00 O ATOM 0 H SER A 6 2.474 1.729 0.107 1.00 0.00 H new ATOM 0 HA SER A 6 3.384 2.224 2.860 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.363 3.826 0.926 1.00 0.00 H new ATOM 0 HB3 SER A 6 2.811 4.608 1.152 1.00 0.00 H new ATOM 0 HG SER A 6 4.443 5.475 2.558 1.00 0.00 H new ATOM 77 N PHE A 7 0.658 2.766 1.117 1.00 0.00 N ATOM 78 CA PHE A 7 -0.785 2.912 1.203 1.00 0.00 C ATOM 79 C PHE A 7 -1.426 1.671 1.827 1.00 0.00 C ATOM 80 O PHE A 7 -2.279 1.784 2.705 1.00 0.00 O ATOM 81 CB PHE A 7 -1.305 3.076 -0.227 1.00 0.00 C ATOM 82 CG PHE A 7 -0.274 3.646 -1.202 1.00 0.00 C ATOM 83 CD1 PHE A 7 0.378 4.803 -0.903 1.00 0.00 C ATOM 84 CD2 PHE A 7 -0.008 2.998 -2.367 1.00 0.00 C ATOM 85 CE1 PHE A 7 1.334 5.333 -1.809 1.00 0.00 C ATOM 86 CE2 PHE A 7 0.949 3.528 -3.273 1.00 0.00 C ATOM 87 CZ PHE A 7 1.600 4.684 -2.975 1.00 0.00 C ATOM 0 H PHE A 7 1.020 2.658 0.169 1.00 0.00 H new ATOM 0 HA PHE A 7 -1.035 3.770 1.827 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -1.640 2.106 -0.594 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -2.177 3.730 -0.213 1.00 0.00 H new ATOM 0 HD1 PHE A 7 0.168 5.318 0.023 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -0.525 2.080 -2.604 1.00 0.00 H new ATOM 0 HE1 PHE A 7 1.850 6.252 -1.573 1.00 0.00 H new ATOM 0 HE2 PHE A 7 1.160 3.013 -4.199 1.00 0.00 H new ATOM 0 HZ PHE A 7 2.328 5.087 -3.664 1.00 0.00 H new ATOM 97 N GLY A 8 -0.988 0.515 1.349 1.00 0.00 N ATOM 98 CA GLY A 8 -1.509 -0.746 1.850 1.00 0.00 C ATOM 99 C GLY A 8 -2.938 -0.984 1.357 1.00 0.00 C ATOM 100 O GLY A 8 -3.851 -1.177 2.160 1.00 0.00 O ATOM 0 H GLY A 8 -0.279 0.425 0.621 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -0.867 -1.564 1.524 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.492 -0.743 2.940 1.00 0.00 H new ATOM 104 N LEU A 9 -3.088 -0.962 0.041 1.00 0.00 N ATOM 105 CA LEU A 9 -4.390 -1.172 -0.567 1.00 0.00 C ATOM 106 C LEU A 9 -4.840 -2.612 -0.312 1.00 0.00 C ATOM 107 O LEU A 9 -4.136 -3.557 -0.661 1.00 0.00 O ATOM 108 CB LEU A 9 -4.358 -0.791 -2.048 1.00 0.00 C ATOM 109 CG LEU A 9 -4.005 0.665 -2.359 1.00 0.00 C ATOM 110 CD1 LEU A 9 -4.315 1.571 -1.165 1.00 0.00 C ATOM 111 CD2 LEU A 9 -2.550 0.793 -2.812 1.00 0.00 C ATOM 0 H LEU A 9 -2.329 -0.802 -0.621 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.134 -0.519 -0.110 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -3.637 -1.434 -2.553 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -5.335 -1.007 -2.479 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.630 0.998 -3.188 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -4.055 2.600 -1.412 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -5.378 1.512 -0.929 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -3.733 1.247 -0.302 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -2.326 1.838 -3.026 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -1.890 0.435 -2.022 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.395 0.197 -3.711 1.00 0.00 H new