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+ -165:sc= -0.457 (180deg=-0.964) 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 -0.301 -7.960 7.554 1.00 0.00 N ATOM 8 CA LEU A 1 0.459 -8.695 6.545 1.00 0.00 C ATOM 9 C LEU A 1 0.312 -8.028 5.180 1.00 0.00 C ATOM 10 O LEU A 1 0.987 -8.400 4.220 1.00 0.00 O ATOM 11 CB LEU A 1 -0.062 -10.131 6.463 1.00 0.00 C ATOM 12 CG LEU A 1 0.238 -10.881 7.769 1.00 0.00 C ATOM 13 CD1 LEU A 1 -0.551 -12.194 7.777 1.00 0.00 C ATOM 14 CD2 LEU A 1 1.743 -11.190 7.886 1.00 0.00 C ATOM 0 H1 LEU A 1 0.002 -8.259 8.503 1.00 0.00 H new ATOM 0 H2 LEU A 1 -0.131 -6.940 7.442 1.00 0.00 H new ATOM 0 H3 LEU A 1 -1.315 -8.157 7.436 1.00 0.00 H new ATOM 0 HA LEU A 1 1.512 -8.696 6.828 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -1.136 -10.126 6.277 1.00 0.00 H new ATOM 0 HB3 LEU A 1 0.404 -10.647 5.624 1.00 0.00 H new ATOM 0 HG LEU A 1 -0.054 -10.256 8.613 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -0.346 -12.736 8.700 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -1.617 -11.978 7.712 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -0.252 -12.804 6.924 1.00 0.00 H new ATOM 0 HD21 LEU A 1 1.934 -11.722 8.818 1.00 0.00 H new ATOM 0 HD22 LEU A 1 2.054 -11.810 7.045 1.00 0.00 H new ATOM 0 HD23 LEU A 1 2.308 -10.258 7.878 1.00 0.00 H new ATOM 26 N GLY A 2 -0.581 -7.043 5.098 1.00 0.00 N ATOM 27 CA GLY A 2 -0.820 -6.333 3.838 1.00 0.00 C ATOM 28 C GLY A 2 -1.042 -4.840 4.060 1.00 0.00 C ATOM 29 O GLY A 2 -0.803 -4.032 3.163 1.00 0.00 O ATOM 0 H GLY A 2 -1.148 -6.719 5.881 1.00 0.00 H new ATOM 0 HA2 GLY A 2 0.031 -6.479 3.172 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -1.691 -6.760 3.340 1.00 0.00 H new ATOM 33 N LEU A 3 -1.521 -4.476 5.246 1.00 0.00 N ATOM 34 CA LEU A 3 -1.786 -3.073 5.552 1.00 0.00 C ATOM 35 C LEU A 3 -0.522 -2.359 6.020 1.00 0.00 C ATOM 36 O LEU A 3 -0.488 -1.130 6.085 1.00 0.00 O ATOM 37 CB LEU A 3 -2.855 -2.968 6.643 1.00 0.00 C ATOM 38 CG LEU A 3 -4.196 -3.506 6.125 1.00 0.00 C ATOM 39 CD1 LEU A 3 -5.195 -3.554 7.285 1.00 0.00 C ATOM 40 CD2 LEU A 3 -4.743 -2.599 5.001 1.00 0.00 C ATOM 0 H LEU A 3 -1.732 -5.125 6.004 1.00 0.00 H new ATOM 0 HA LEU A 3 -2.138 -2.594 4.638 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -2.544 -3.532 7.522 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -2.967 -1.929 6.954 1.00 0.00 H new ATOM 0 HG LEU A 3 -4.049 -4.507 5.720 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -6.151 -3.935 6.926 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -4.813 -4.210 8.067 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -5.333 -2.551 7.688 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -5.694 -2.995 4.645 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -4.891 -1.590 5.387 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -4.030 -2.571 4.177 1.00 0.00 H new ATOM 52 N LEU A 4 0.517 -3.124 6.343 1.00 0.00 N ATOM 53 CA LEU A 4 1.764 -2.523 6.800 1.00 0.00 C ATOM 54 C LEU A 4 2.352 -1.638 5.706 1.00 0.00 C ATOM 55 O LEU A 4 2.744 -0.499 5.960 1.00 0.00 O ATOM 56 CB LEU A 4 2.760 -3.624 7.188 1.00 0.00 C ATOM 57 CG LEU A 4 4.090 -3.010 7.655 1.00 0.00 C ATOM 58 CD1 LEU A 4 3.851 -2.056 8.840 1.00 0.00 C ATOM 59 CD2 LEU A 4 5.034 -4.138 8.084 1.00 0.00 C ATOM 0 H LEU A 4 0.521 -4.143 6.298 1.00 0.00 H new ATOM 0 HA LEU A 4 1.562 -1.905 7.675 1.00 0.00 H new ATOM 0 HB2 LEU A 4 2.339 -4.240 7.983 1.00 0.00 H new ATOM 0 HB3 LEU A 4 2.936 -4.280 6.335 1.00 0.00 H new ATOM 0 HG LEU A 4 4.534 -2.443 6.836 1.00 0.00 H new ATOM 0 HD11 LEU A 4 4.801 -1.629 9.160 1.00 0.00 H new ATOM 0 HD12 LEU A 4 3.178 -1.255 8.533 1.00 0.00 H new ATOM 0 HD13 LEU A 4 3.404 -2.608 9.667 1.00 0.00 H new ATOM 0 HD21 LEU A 4 5.981 -3.713 8.417 1.00 0.00 H new ATOM 0 HD22 LEU A 4 4.581 -4.700 8.901 1.00 0.00 H new ATOM 0 HD23 LEU A 4 5.212 -4.804 7.240 1.00 0.00 H new ATOM 71 N SER A 5 2.390 -2.159 4.482 1.00 0.00 N ATOM 72 CA SER A 5 2.910 -1.395 3.355 1.00 0.00 C ATOM 73 C SER A 5 2.029 -0.174 3.108 1.00 0.00 C ATOM 74 O SER A 5 2.522 0.931 2.877 1.00 0.00 O ATOM 75 CB SER A 5 2.938 -2.269 2.101 1.00 0.00 C ATOM 76 OG SER A 5 3.471 -1.521 1.017 1.00 0.00 O ATOM 0 H SER A 5 2.070 -3.099 4.248 1.00 0.00 H new ATOM 0 HA SER A 5 3.924 -1.068 3.586 1.00 0.00 H new ATOM 0 HB2 SER A 5 3.544 -3.158 2.277 1.00 0.00 H new ATOM 0 HB3 SER A 5 1.932 -2.612 1.861 1.00 0.00 H new ATOM 0 HG SER A 5 3.491 -2.080 0.212 1.00 0.00 H new ATOM 82 N TYR A 6 0.720 -0.390 3.159 1.00 0.00 N ATOM 83 CA TYR A 6 -0.243 0.684 2.946 1.00 0.00 C ATOM 84 C TYR A 6 -0.092 1.758 4.017 1.00 0.00 C ATOM 85 O TYR A 6 -0.156 2.952 3.727 1.00 0.00 O ATOM 86 CB TYR A 6 -1.662 0.112 2.969 1.00 0.00 C ATOM 87 CG TYR A 6 -2.672 1.228 2.838 1.00 0.00 C ATOM 88 CD1 TYR A 6 -2.812 1.907 1.622 1.00 0.00 C ATOM 89 CD2 TYR A 6 -3.474 1.577 3.933 1.00 0.00 C ATOM 90 CE1 TYR A 6 -3.754 2.938 1.503 1.00 0.00 C ATOM 91 CE2 TYR A 6 -4.414 2.603 3.813 1.00 0.00 C ATOM 92 CZ TYR A 6 -4.555 3.284 2.598 1.00 0.00 C ATOM 93 OH TYR A 6 -5.489 4.295 2.480 1.00 0.00 O ATOM 0 H TYR A 6 0.300 -1.301 3.346 1.00 0.00 H new ATOM 0 HA TYR A 6 -0.054 1.140 1.974 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -1.788 -0.601 2.155 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -1.828 -0.433 3.898 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -2.196 1.637 0.777 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -3.365 1.052 4.871 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -3.862 3.465 0.567 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -5.032 2.871 4.657 1.00 0.00 H new ATOM 0 HH TYR A 6 -5.960 4.406 3.332 1.00 0.00 H new ATOM 103 N GLY A 7 0.108 1.325 5.257 1.00 0.00 N ATOM 104 CA GLY A 7 0.265 2.258 6.368 1.00 0.00 C ATOM 105 C GLY A 7 1.468 3.166 6.141 1.00 0.00 C ATOM 106 O GLY A 7 1.449 4.339 6.514 1.00 0.00 O ATOM 0 H GLY A 7 0.165 0.341 5.518 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.637 2.860 6.474 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.390 1.705 7.299 1.00 0.00 H new ATOM 110 N ALA A 8 2.506 2.620 5.518 1.00 0.00 N ATOM 111 CA ALA A 8 3.712 3.386 5.230 1.00 0.00 C ATOM 112 C ALA A 8 4.288 4.017 6.494 1.00 0.00 C ATOM 113 O ALA A 8 5.272 4.752 6.431 1.00 0.00 O ATOM 114 CB ALA A 8 3.402 4.483 4.215 1.00 0.00 C ATOM 0 H ALA A 8 2.536 1.650 5.203 1.00 0.00 H new ATOM 0 HA ALA A 8 4.452 2.698 4.821 1.00 0.00 H new ATOM 0 HB1 ALA A 8 4.308 5.051 4.005 1.00 0.00 H new ATOM 0 HB2 ALA A 8 3.034 4.032 3.293 1.00 0.00 H new ATOM 0 HB3 ALA A 8 2.642 5.150 4.621 1.00 0.00 H new ATOM 120 N GLY A 9 3.683 3.723 7.642 1.00 0.00 N ATOM 121 CA GLY A 9 4.167 4.270 8.905 1.00 0.00 C ATOM 122 C GLY A 9 3.580 5.651 9.179 1.00 0.00 C ATOM 123 O GLY A 9 4.145 6.433 9.944 1.00 0.00 O ATOM 0 H GLY A 9 2.867 3.117 7.724 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.905 3.594 9.719 1.00 0.00 H new ATOM 0 HA3 GLY A 9 5.255 4.334 8.882 1.00 0.00 H new