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 0.725 -0.015 4.809 1.00 0.00 N ATOM 9 CA GLY A 2 1.532 -0.009 3.602 1.00 0.00 C ATOM 10 C GLY A 2 2.006 -1.422 3.253 1.00 0.00 C ATOM 11 O GLY A 2 3.204 -1.663 3.117 1.00 0.00 O ATOM 0 HA2 GLY A 2 0.952 0.399 2.774 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.394 0.644 3.739 1.00 0.00 H new ATOM 15 N SER A 3 1.040 -2.319 3.116 1.00 0.00 N ATOM 16 CA SER A 3 1.343 -3.700 2.786 1.00 0.00 C ATOM 17 C SER A 3 1.980 -3.779 1.397 1.00 0.00 C ATOM 18 O SER A 3 2.995 -4.448 1.212 1.00 0.00 O ATOM 19 CB SER A 3 0.084 -4.568 2.841 1.00 0.00 C ATOM 20 OG SER A 3 -0.631 -4.393 4.061 1.00 0.00 O ATOM 0 H SER A 3 0.047 -2.115 3.228 1.00 0.00 H new ATOM 0 HA SER A 3 2.048 -4.081 3.525 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.565 -4.319 2.001 1.00 0.00 H new ATOM 0 HB3 SER A 3 0.361 -5.616 2.730 1.00 0.00 H new ATOM 0 HG SER A 3 -1.429 -4.962 4.057 1.00 0.00 H new ATOM 26 N LEU A 4 1.358 -3.084 0.455 1.00 0.00 N ATOM 27 CA LEU A 4 1.852 -3.065 -0.911 1.00 0.00 C ATOM 28 C LEU A 4 3.161 -2.276 -0.966 1.00 0.00 C ATOM 29 O LEU A 4 4.183 -2.793 -1.415 1.00 0.00 O ATOM 30 CB LEU A 4 0.776 -2.539 -1.863 1.00 0.00 C ATOM 31 CG LEU A 4 -0.415 -3.467 -2.110 1.00 0.00 C ATOM 32 CD1 LEU A 4 -1.714 -2.670 -2.238 1.00 0.00 C ATOM 33 CD2 LEU A 4 -0.170 -4.363 -3.326 1.00 0.00 C ATOM 0 H LEU A 4 0.516 -2.530 0.612 1.00 0.00 H new ATOM 0 HA LEU A 4 2.076 -4.077 -1.248 1.00 0.00 H new ATOM 0 HB2 LEU A 4 0.400 -1.595 -1.468 1.00 0.00 H new ATOM 0 HB3 LEU A 4 1.244 -2.319 -2.822 1.00 0.00 H new ATOM 0 HG LEU A 4 -0.523 -4.121 -1.245 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -2.545 -3.354 -2.413 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -1.891 -2.112 -1.318 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -1.634 -1.975 -3.074 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -1.032 -5.012 -3.479 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -0.021 -3.743 -4.210 1.00 0.00 H new ATOM 0 HD23 LEU A 4 0.718 -4.972 -3.156 1.00 0.00 H new ATOM 45 N TYR A 5 3.088 -1.038 -0.501 1.00 0.00 N ATOM 46 CA TYR A 5 4.254 -0.172 -0.491 1.00 0.00 C ATOM 47 C TYR A 5 4.216 0.786 0.701 1.00 0.00 C ATOM 48 O TYR A 5 5.061 0.708 1.591 1.00 0.00 O ATOM 49 CB TYR A 5 4.187 0.641 -1.786 1.00 0.00 C ATOM 50 CG TYR A 5 3.055 0.223 -2.725 1.00 0.00 C ATOM 51 CD1 TYR A 5 1.741 0.335 -2.316 1.00 0.00 C ATOM 52 CD2 TYR A 5 3.347 -0.268 -3.982 1.00 0.00 C ATOM 53 CE1 TYR A 5 0.675 -0.058 -3.200 1.00 0.00 C ATOM 54 CE2 TYR A 5 2.280 -0.661 -4.866 1.00 0.00 C ATOM 55 CZ TYR A 5 0.997 -0.537 -4.432 1.00 0.00 C ATOM 56 OH TYR A 5 -0.010 -0.908 -5.267 1.00 0.00 O ATOM 0 H TYR A 5 2.239 -0.614 -0.128 1.00 0.00 H new ATOM 0 HA TYR A 5 5.168 -0.761 -0.414 1.00 0.00 H new ATOM 0 HB2 TYR A 5 4.067 1.695 -1.535 1.00 0.00 H new ATOM 0 HB3 TYR A 5 5.136 0.545 -2.313 1.00 0.00 H new ATOM 0 HD1 TYR A 5 1.513 0.718 -1.332 1.00 0.00 H new ATOM 0 HD2 TYR A 5 4.375 -0.357 -4.302 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -0.357 0.025 -2.892 1.00 0.00 H new ATOM 0 HE2 TYR A 5 2.494 -1.046 -5.852 1.00 0.00 H new ATOM 0 HH TYR A 5 0.368 -1.229 -6.112 1.00 0.00 H new ATOM 66 N SER A 6 3.227 1.668 0.679 1.00 0.00 N ATOM 67 CA SER A 6 3.068 2.639 1.747 1.00 0.00 C ATOM 68 C SER A 6 1.584 2.823 2.071 1.00 0.00 C ATOM 69 O SER A 6 1.212 2.978 3.234 1.00 0.00 O ATOM 70 CB SER A 6 3.699 3.981 1.371 1.00 0.00 C ATOM 71 OG SER A 6 3.984 4.778 2.516 1.00 0.00 O ATOM 0 H SER A 6 2.528 1.730 -0.062 1.00 0.00 H new ATOM 0 HA SER A 6 3.582 2.261 2.631 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.619 3.805 0.814 1.00 0.00 H new ATOM 0 HB3 SER A 6 3.025 4.525 0.709 1.00 0.00 H new ATOM 0 HG SER A 6 4.387 5.625 2.233 1.00 0.00 H new ATOM 77 N PHE A 7 0.775 2.799 1.022 1.00 0.00 N ATOM 78 CA PHE A 7 -0.660 2.962 1.179 1.00 0.00 C ATOM 79 C PHE A 7 -1.279 1.737 1.858 1.00 0.00 C ATOM 80 O PHE A 7 -2.086 1.874 2.776 1.00 0.00 O ATOM 81 CB PHE A 7 -1.251 3.105 -0.224 1.00 0.00 C ATOM 82 CG PHE A 7 -0.266 3.648 -1.262 1.00 0.00 C ATOM 83 CD1 PHE A 7 0.410 4.803 -1.018 1.00 0.00 C ATOM 84 CD2 PHE A 7 -0.067 2.977 -2.428 1.00 0.00 C ATOM 85 CE1 PHE A 7 1.323 5.308 -1.980 1.00 0.00 C ATOM 86 CE2 PHE A 7 0.848 3.481 -3.390 1.00 0.00 C ATOM 87 CZ PHE A 7 1.524 4.636 -3.146 1.00 0.00 C ATOM 0 H PHE A 7 1.086 2.669 0.059 1.00 0.00 H new ATOM 0 HA PHE A 7 -0.870 3.834 1.799 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -1.613 2.132 -0.556 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -2.115 3.767 -0.177 1.00 0.00 H new ATOM 0 HD1 PHE A 7 0.252 5.336 -0.092 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -0.605 2.061 -2.622 1.00 0.00 H new ATOM 0 HE1 PHE A 7 1.858 6.226 -1.787 1.00 0.00 H new ATOM 0 HE2 PHE A 7 1.007 2.947 -4.315 1.00 0.00 H new ATOM 0 HZ PHE A 7 2.220 5.019 -3.877 1.00 0.00 H new ATOM 97 N GLY A 8 -0.877 0.569 1.379 1.00 0.00 N ATOM 98 CA GLY A 8 -1.382 -0.678 1.927 1.00 0.00 C ATOM 99 C GLY A 8 -2.837 -0.910 1.513 1.00 0.00 C ATOM 100 O GLY A 8 -3.709 -1.081 2.364 1.00 0.00 O ATOM 0 H GLY A 8 -0.207 0.460 0.617 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -0.765 -1.507 1.581 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.308 -0.658 3.014 1.00 0.00 H new ATOM 104 N LEU A 9 -3.054 -0.910 0.206 1.00 0.00 N ATOM 105 CA LEU A 9 -4.387 -1.118 -0.332 1.00 0.00 C ATOM 106 C LEU A 9 -4.838 -2.548 -0.028 1.00 0.00 C ATOM 107 O LEU A 9 -4.599 -3.458 -0.820 1.00 0.00 O ATOM 108 CB LEU A 9 -4.427 -0.763 -1.819 1.00 0.00 C ATOM 109 CG LEU A 9 -4.079 0.684 -2.173 1.00 0.00 C ATOM 110 CD1 LEU A 9 -4.319 1.613 -0.982 1.00 0.00 C ATOM 111 CD2 LEU A 9 -2.647 0.789 -2.703 1.00 0.00 C ATOM 0 H LEU A 9 -2.328 -0.769 -0.497 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.100 -0.449 0.150 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -3.738 -1.421 -2.348 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -5.427 -0.978 -2.197 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.744 1.009 -2.973 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -4.064 2.635 -1.261 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -5.368 1.568 -0.691 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -3.696 1.299 -0.144 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -2.425 1.828 -2.947 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -1.951 0.438 -1.941 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.545 0.176 -3.598 1.00 0.00 H new