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 -0.353 0.006 7.775 1.00 0.00 N ATOM 2 CA GLY A 1 0.779 0.708 7.193 1.00 0.00 C ATOM 3 C GLY A 1 0.701 0.704 5.666 1.00 0.00 C ATOM 4 O GLY A 1 -0.121 1.409 5.081 1.00 0.00 O ATOM 0 H1 GLY A 1 -0.276 0.023 8.812 1.00 0.00 H new ATOM 0 H2 GLY A 1 -1.237 0.472 7.485 1.00 0.00 H new ATOM 0 H3 GLY A 1 -0.357 -0.980 7.444 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.800 1.735 7.557 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.708 0.237 7.514 1.00 0.00 H new ATOM 8 N GLY A 2 1.566 -0.099 5.062 1.00 0.00 N ATOM 9 CA GLY A 2 1.603 -0.204 3.614 1.00 0.00 C ATOM 10 C GLY A 2 2.060 -1.597 3.177 1.00 0.00 C ATOM 11 O GLY A 2 3.254 -1.838 3.005 1.00 0.00 O ATOM 0 H GLY A 2 2.246 -0.682 5.550 1.00 0.00 H new ATOM 0 HA2 GLY A 2 0.614 0.003 3.205 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.279 0.548 3.208 1.00 0.00 H new ATOM 15 N SER A 3 1.085 -2.479 3.010 1.00 0.00 N ATOM 16 CA SER A 3 1.373 -3.842 2.596 1.00 0.00 C ATOM 17 C SER A 3 1.981 -3.846 1.193 1.00 0.00 C ATOM 18 O SER A 3 2.988 -4.511 0.952 1.00 0.00 O ATOM 19 CB SER A 3 0.109 -4.705 2.629 1.00 0.00 C ATOM 20 OG SER A 3 0.323 -5.988 2.048 1.00 0.00 O ATOM 0 H SER A 3 0.096 -2.276 3.154 1.00 0.00 H new ATOM 0 HA SER A 3 2.091 -4.268 3.297 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.221 -4.825 3.661 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.693 -4.194 2.095 1.00 0.00 H new ATOM 0 HG SER A 3 -0.506 -6.508 2.090 1.00 0.00 H new ATOM 26 N LEU A 4 1.347 -3.097 0.305 1.00 0.00 N ATOM 27 CA LEU A 4 1.814 -3.004 -1.068 1.00 0.00 C ATOM 28 C LEU A 4 3.128 -2.222 -1.104 1.00 0.00 C ATOM 29 O LEU A 4 4.136 -2.716 -1.607 1.00 0.00 O ATOM 30 CB LEU A 4 0.724 -2.418 -1.967 1.00 0.00 C ATOM 31 CG LEU A 4 -0.469 -3.331 -2.258 1.00 0.00 C ATOM 32 CD1 LEU A 4 -1.772 -2.531 -2.304 1.00 0.00 C ATOM 33 CD2 LEU A 4 -0.244 -4.136 -3.539 1.00 0.00 C ATOM 0 H LEU A 4 0.512 -2.548 0.509 1.00 0.00 H new ATOM 0 HA LEU A 4 2.023 -3.997 -1.467 1.00 0.00 H new ATOM 0 HB2 LEU A 4 0.352 -1.504 -1.504 1.00 0.00 H new ATOM 0 HB3 LEU A 4 1.178 -2.133 -2.916 1.00 0.00 H new ATOM 0 HG LEU A 4 -0.559 -4.047 -1.441 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -2.604 -3.203 -2.512 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -1.933 -2.042 -1.343 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -1.709 -1.778 -3.089 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -1.107 -4.777 -3.722 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -0.113 -3.454 -4.379 1.00 0.00 H new ATOM 0 HD23 LEU A 4 0.649 -4.752 -3.430 1.00 0.00 H new ATOM 45 N TYR A 5 3.075 -1.013 -0.564 1.00 0.00 N ATOM 46 CA TYR A 5 4.249 -0.157 -0.528 1.00 0.00 C ATOM 47 C TYR A 5 4.246 0.724 0.723 1.00 0.00 C ATOM 48 O TYR A 5 5.109 0.581 1.588 1.00 0.00 O ATOM 49 CB TYR A 5 4.156 0.738 -1.766 1.00 0.00 C ATOM 50 CG TYR A 5 2.995 0.389 -2.700 1.00 0.00 C ATOM 51 CD1 TYR A 5 1.694 0.488 -2.248 1.00 0.00 C ATOM 52 CD2 TYR A 5 3.247 -0.022 -3.992 1.00 0.00 C ATOM 53 CE1 TYR A 5 0.601 0.161 -3.127 1.00 0.00 C ATOM 54 CE2 TYR A 5 2.154 -0.349 -4.870 1.00 0.00 C ATOM 55 CZ TYR A 5 0.885 -0.241 -4.394 1.00 0.00 C ATOM 56 OH TYR A 5 -0.148 -0.550 -5.224 1.00 0.00 O ATOM 0 H TYR A 5 2.237 -0.606 -0.148 1.00 0.00 H new ATOM 0 HA TYR A 5 5.160 -0.755 -0.511 1.00 0.00 H new ATOM 0 HB2 TYR A 5 4.052 1.775 -1.445 1.00 0.00 H new ATOM 0 HB3 TYR A 5 5.090 0.669 -2.323 1.00 0.00 H new ATOM 0 HD1 TYR A 5 1.496 0.810 -1.236 1.00 0.00 H new ATOM 0 HD2 TYR A 5 4.265 -0.099 -4.345 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -0.422 0.234 -2.787 1.00 0.00 H new ATOM 0 HE2 TYR A 5 2.338 -0.673 -5.884 1.00 0.00 H new ATOM 0 HH TYR A 5 0.204 -0.820 -6.098 1.00 0.00 H new ATOM 66 N SER A 6 3.266 1.614 0.780 1.00 0.00 N ATOM 67 CA SER A 6 3.141 2.518 1.911 1.00 0.00 C ATOM 68 C SER A 6 1.665 2.695 2.278 1.00 0.00 C ATOM 69 O SER A 6 1.321 2.785 3.455 1.00 0.00 O ATOM 70 CB SER A 6 3.779 3.874 1.606 1.00 0.00 C ATOM 71 OG SER A 6 4.575 4.345 2.690 1.00 0.00 O ATOM 0 H SER A 6 2.551 1.728 0.061 1.00 0.00 H new ATOM 0 HA SER A 6 3.670 2.082 2.758 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.397 3.791 0.712 1.00 0.00 H new ATOM 0 HB3 SER A 6 2.997 4.602 1.387 1.00 0.00 H new ATOM 0 HG SER A 6 4.966 5.212 2.456 1.00 0.00 H new ATOM 77 N PHE A 7 0.835 2.741 1.247 1.00 0.00 N ATOM 78 CA PHE A 7 -0.595 2.907 1.445 1.00 0.00 C ATOM 79 C PHE A 7 -1.213 1.648 2.058 1.00 0.00 C ATOM 80 O PHE A 7 -1.995 1.734 3.005 1.00 0.00 O ATOM 81 CB PHE A 7 -1.214 3.143 0.066 1.00 0.00 C ATOM 82 CG PHE A 7 -0.245 3.739 -0.957 1.00 0.00 C ATOM 83 CD1 PHE A 7 0.448 4.871 -0.658 1.00 0.00 C ATOM 84 CD2 PHE A 7 -0.076 3.137 -2.165 1.00 0.00 C ATOM 85 CE1 PHE A 7 1.347 5.425 -1.608 1.00 0.00 C ATOM 86 CE2 PHE A 7 0.824 3.691 -3.114 1.00 0.00 C ATOM 87 CZ PHE A 7 1.516 4.824 -2.815 1.00 0.00 C ATOM 0 H PHE A 7 1.125 2.666 0.272 1.00 0.00 H new ATOM 0 HA PHE A 7 -0.782 3.740 2.123 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -1.594 2.196 -0.317 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -2.070 3.810 0.172 1.00 0.00 H new ATOM 0 HD1 PHE A 7 0.315 5.348 0.302 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -0.626 2.238 -2.402 1.00 0.00 H new ATOM 0 HE1 PHE A 7 1.896 6.324 -1.371 1.00 0.00 H new ATOM 0 HE2 PHE A 7 0.959 3.213 -4.073 1.00 0.00 H new ATOM 0 HZ PHE A 7 2.200 5.246 -3.537 1.00 0.00 H new ATOM 97 N GLY A 8 -0.839 0.509 1.495 1.00 0.00 N ATOM 98 CA GLY A 8 -1.347 -0.765 1.976 1.00 0.00 C ATOM 99 C GLY A 8 -2.814 -0.952 1.588 1.00 0.00 C ATOM 100 O GLY A 8 -3.671 -1.131 2.452 1.00 0.00 O ATOM 0 H GLY A 8 -0.191 0.441 0.711 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -0.751 -1.578 1.561 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.245 -0.815 3.060 1.00 0.00 H new ATOM 104 N LEU A 9 -3.061 -0.903 0.287 1.00 0.00 N ATOM 105 CA LEU A 9 -4.411 -1.064 -0.227 1.00 0.00 C ATOM 106 C LEU A 9 -4.876 -2.501 0.018 1.00 0.00 C ATOM 107 O LEU A 9 -4.556 -3.401 -0.758 1.00 0.00 O ATOM 108 CB LEU A 9 -4.482 -0.636 -1.693 1.00 0.00 C ATOM 109 CG LEU A 9 -4.580 0.870 -1.949 1.00 0.00 C ATOM 110 CD1 LEU A 9 -5.510 1.538 -0.934 1.00 0.00 C ATOM 111 CD2 LEU A 9 -3.192 1.515 -1.967 1.00 0.00 C ATOM 0 H LEU A 9 -2.348 -0.754 -0.427 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.102 -0.409 0.304 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -3.597 -1.014 -2.204 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -5.345 -1.119 -2.150 1.00 0.00 H new ATOM 0 HG LEU A 9 -5.017 1.022 -2.936 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -5.563 2.608 -1.138 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -6.507 1.104 -1.013 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.124 1.379 0.073 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -3.290 2.585 -2.151 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -2.704 1.355 -1.005 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.592 1.065 -2.758 1.00 0.00 H new HETATM 123 N NH2 A 10 -5.624 -2.672 1.098 1.00 0.00 N TER 126 NH2 A 10