USER MOD reduce.3.24.130724 H: found=0, std=0, add=63, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 61 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 1 LEU N :NH3+ -111:sc= -0.837 (180deg=-0.913) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 7 N LEU A 1 2.856 -4.861 -4.505 1.00 0.00 N ATOM 8 CA LEU A 1 3.201 -6.243 -4.168 1.00 0.00 C ATOM 9 C LEU A 1 4.432 -6.293 -3.263 1.00 0.00 C ATOM 10 O LEU A 1 5.218 -7.239 -3.320 1.00 0.00 O ATOM 11 CB LEU A 1 3.485 -7.038 -5.445 1.00 0.00 C ATOM 12 CG LEU A 1 2.204 -7.166 -6.285 1.00 0.00 C ATOM 13 CD1 LEU A 1 2.567 -7.714 -7.667 1.00 0.00 C ATOM 14 CD2 LEU A 1 1.199 -8.118 -5.601 1.00 0.00 C ATOM 0 H1 LEU A 1 1.963 -4.603 -4.039 1.00 0.00 H new ATOM 0 H2 LEU A 1 3.612 -4.225 -4.180 1.00 0.00 H new ATOM 0 H3 LEU A 1 2.748 -4.772 -5.535 1.00 0.00 H new ATOM 0 HA LEU A 1 2.355 -6.682 -3.639 1.00 0.00 H new ATOM 0 HB2 LEU A 1 4.262 -6.541 -6.026 1.00 0.00 H new ATOM 0 HB3 LEU A 1 3.862 -8.028 -5.190 1.00 0.00 H new ATOM 0 HG LEU A 1 1.741 -6.184 -6.380 1.00 0.00 H new ATOM 0 HD11 LEU A 1 1.664 -7.808 -8.270 1.00 0.00 H new ATOM 0 HD12 LEU A 1 3.261 -7.032 -8.158 1.00 0.00 H new ATOM 0 HD13 LEU A 1 3.035 -8.693 -7.559 1.00 0.00 H new ATOM 0 HD21 LEU A 1 0.299 -8.196 -6.211 1.00 0.00 H new ATOM 0 HD22 LEU A 1 1.649 -9.105 -5.491 1.00 0.00 H new ATOM 0 HD23 LEU A 1 0.939 -7.727 -4.618 1.00 0.00 H new ATOM 26 N GLY A 2 4.596 -5.269 -2.431 1.00 0.00 N ATOM 27 CA GLY A 2 5.736 -5.214 -1.526 1.00 0.00 C ATOM 28 C GLY A 2 5.642 -4.018 -0.587 1.00 0.00 C ATOM 29 O GLY A 2 6.043 -4.095 0.574 1.00 0.00 O ATOM 0 H GLY A 2 3.960 -4.474 -2.365 1.00 0.00 H new ATOM 0 HA2 GLY A 2 5.784 -6.134 -0.943 1.00 0.00 H new ATOM 0 HA3 GLY A 2 6.659 -5.154 -2.103 1.00 0.00 H new ATOM 33 N LEU A 3 5.113 -2.905 -1.095 1.00 0.00 N ATOM 34 CA LEU A 3 4.974 -1.695 -0.286 1.00 0.00 C ATOM 35 C LEU A 3 3.638 -1.689 0.451 1.00 0.00 C ATOM 36 O LEU A 3 3.397 -0.839 1.310 1.00 0.00 O ATOM 37 CB LEU A 3 5.071 -0.454 -1.178 1.00 0.00 C ATOM 38 CG LEU A 3 6.478 -0.346 -1.786 1.00 0.00 C ATOM 39 CD1 LEU A 3 6.483 0.770 -2.836 1.00 0.00 C ATOM 40 CD2 LEU A 3 7.520 -0.033 -0.691 1.00 0.00 C ATOM 0 H LEU A 3 4.777 -2.816 -2.054 1.00 0.00 H new ATOM 0 HA LEU A 3 5.780 -1.680 0.448 1.00 0.00 H new ATOM 0 HB2 LEU A 3 4.327 -0.509 -1.973 1.00 0.00 H new ATOM 0 HB3 LEU A 3 4.849 0.440 -0.595 1.00 0.00 H new ATOM 0 HG LEU A 3 6.740 -1.297 -2.250 1.00 0.00 H new ATOM 0 HD11 LEU A 3 7.478 0.854 -3.273 1.00 0.00 H new ATOM 0 HD12 LEU A 3 5.761 0.536 -3.619 1.00 0.00 H new ATOM 0 HD13 LEU A 3 6.213 1.715 -2.364 1.00 0.00 H new ATOM 0 HD21 LEU A 3 8.510 0.040 -1.141 1.00 0.00 H new ATOM 0 HD22 LEU A 3 7.270 0.913 -0.210 1.00 0.00 H new ATOM 0 HD23 LEU A 3 7.517 -0.830 0.053 1.00 0.00 H new ATOM 52 N LEU A 4 2.773 -2.639 0.114 1.00 0.00 N ATOM 53 CA LEU A 4 1.465 -2.728 0.757 1.00 0.00 C ATOM 54 C LEU A 4 1.623 -3.013 2.247 1.00 0.00 C ATOM 55 O LEU A 4 0.913 -2.445 3.077 1.00 0.00 O ATOM 56 CB LEU A 4 0.638 -3.841 0.107 1.00 0.00 C ATOM 57 CG LEU A 4 0.251 -3.444 -1.327 1.00 0.00 C ATOM 58 CD1 LEU A 4 -0.332 -4.665 -2.047 1.00 0.00 C ATOM 59 CD2 LEU A 4 -0.789 -2.303 -1.314 1.00 0.00 C ATOM 0 H LEU A 4 2.950 -3.352 -0.593 1.00 0.00 H new ATOM 0 HA LEU A 4 0.952 -1.775 0.632 1.00 0.00 H new ATOM 0 HB2 LEU A 4 1.210 -4.769 0.094 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -0.260 -4.028 0.696 1.00 0.00 H new ATOM 0 HG LEU A 4 1.141 -3.094 -1.850 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -0.608 -4.390 -3.065 1.00 0.00 H new ATOM 0 HD12 LEU A 4 0.413 -5.460 -2.076 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -1.216 -5.015 -1.513 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -1.050 -2.037 -2.338 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -1.684 -2.632 -0.786 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -0.369 -1.433 -0.809 1.00 0.00 H new ATOM 71 N SER A 5 2.556 -3.901 2.575 1.00 0.00 N ATOM 72 CA SER A 5 2.804 -4.264 3.966 1.00 0.00 C ATOM 73 C SER A 5 3.662 -3.208 4.659 1.00 0.00 C ATOM 74 O SER A 5 3.955 -3.317 5.849 1.00 0.00 O ATOM 75 CB SER A 5 3.511 -5.618 4.031 1.00 0.00 C ATOM 76 OG SER A 5 2.666 -6.617 3.474 1.00 0.00 O ATOM 0 H SER A 5 3.151 -4.381 1.900 1.00 0.00 H new ATOM 0 HA SER A 5 1.844 -4.326 4.479 1.00 0.00 H new ATOM 0 HB2 SER A 5 4.453 -5.576 3.484 1.00 0.00 H new ATOM 0 HB3 SER A 5 3.753 -5.865 5.065 1.00 0.00 H new ATOM 0 HG SER A 5 3.117 -7.486 3.513 1.00 0.00 H new ATOM 82 N TYR A 6 4.073 -2.195 3.902 1.00 0.00 N ATOM 83 CA TYR A 6 4.910 -1.134 4.452 1.00 0.00 C ATOM 84 C TYR A 6 4.203 -0.443 5.614 1.00 0.00 C ATOM 85 O TYR A 6 4.794 -0.229 6.672 1.00 0.00 O ATOM 86 CB TYR A 6 5.214 -0.104 3.363 1.00 0.00 C ATOM 87 CG TYR A 6 6.212 0.904 3.875 1.00 0.00 C ATOM 88 CD1 TYR A 6 5.773 2.054 4.545 1.00 0.00 C ATOM 89 CD2 TYR A 6 7.579 0.690 3.672 1.00 0.00 C ATOM 90 CE1 TYR A 6 6.705 2.987 5.015 1.00 0.00 C ATOM 91 CE2 TYR A 6 8.512 1.623 4.139 1.00 0.00 C ATOM 92 CZ TYR A 6 8.075 2.772 4.811 1.00 0.00 C ATOM 93 OH TYR A 6 8.994 3.692 5.274 1.00 0.00 O ATOM 0 H TYR A 6 3.843 -2.087 2.914 1.00 0.00 H new ATOM 0 HA TYR A 6 5.838 -1.576 4.814 1.00 0.00 H new ATOM 0 HB2 TYR A 6 5.609 -0.603 2.478 1.00 0.00 H new ATOM 0 HB3 TYR A 6 4.296 0.401 3.061 1.00 0.00 H new ATOM 0 HD1 TYR A 6 4.717 2.220 4.699 1.00 0.00 H new ATOM 0 HD2 TYR A 6 7.915 -0.196 3.154 1.00 0.00 H new ATOM 0 HE1 TYR A 6 6.369 3.872 5.535 1.00 0.00 H new ATOM 0 HE2 TYR A 6 9.568 1.457 3.981 1.00 0.00 H new ATOM 0 HH TYR A 6 9.899 3.391 5.051 1.00 0.00 H new ATOM 103 N GLY A 7 2.935 -0.100 5.409 1.00 0.00 N ATOM 104 CA GLY A 7 2.149 0.568 6.445 1.00 0.00 C ATOM 105 C GLY A 7 1.074 1.454 5.826 1.00 0.00 C ATOM 106 O GLY A 7 0.838 2.571 6.287 1.00 0.00 O ATOM 0 H GLY A 7 2.430 -0.272 4.540 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.684 -0.177 7.091 1.00 0.00 H new ATOM 0 HA3 GLY A 7 2.805 1.170 7.073 1.00 0.00 H new ATOM 110 N ALA A 8 0.426 0.953 4.775 1.00 0.00 N ATOM 111 CA ALA A 8 -0.626 1.709 4.093 1.00 0.00 C ATOM 112 C ALA A 8 -2.004 1.254 4.562 1.00 0.00 C ATOM 113 O ALA A 8 -2.816 0.782 3.768 1.00 0.00 O ATOM 114 CB ALA A 8 -0.513 1.505 2.580 1.00 0.00 C ATOM 0 H ALA A 8 0.609 0.031 4.378 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.502 2.765 4.332 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.298 2.070 2.077 1.00 0.00 H new ATOM 0 HB2 ALA A 8 0.461 1.854 2.238 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.622 0.446 2.347 1.00 0.00 H new ATOM 120 N GLY A 9 -2.258 1.400 5.858 1.00 0.00 N ATOM 121 CA GLY A 9 -3.541 1.005 6.427 1.00 0.00 C ATOM 122 C GLY A 9 -3.454 0.955 7.946 1.00 0.00 C ATOM 123 O GLY A 9 -4.290 1.524 8.648 1.00 0.00 O ATOM 0 H GLY A 9 -1.596 1.787 6.531 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.314 1.711 6.124 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.832 0.028 6.041 1.00 0.00 H new