USER MOD reduce.3.24.130724 H: found=0, std=0, add=65, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 64 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 4 CYS SG : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ -166:sc= -0.0246 (180deg=-0.21) USER MOD Single : A 11 HIS : no HD1:sc= -0.596 K(o=-0.6,f=-1.4) USER MOD ----------------------------------------------------------------- ATOM 22 N VAL A 3 2.122 -2.624 -5.823 1.00 0.00 N ATOM 23 CA VAL A 3 1.155 -1.956 -4.967 1.00 0.00 C ATOM 24 C VAL A 3 0.717 -2.882 -3.840 1.00 0.00 C ATOM 25 O VAL A 3 0.407 -4.051 -4.060 1.00 0.00 O ATOM 26 CB VAL A 3 -0.073 -1.454 -5.759 1.00 0.00 C ATOM 27 CG1 VAL A 3 -0.689 -2.569 -6.593 1.00 0.00 C ATOM 28 CG2 VAL A 3 -1.112 -0.841 -4.830 1.00 0.00 C ATOM 0 HA VAL A 3 1.647 -1.081 -4.541 1.00 0.00 H new ATOM 0 HB VAL A 3 0.274 -0.678 -6.441 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.550 -2.183 -7.138 1.00 0.00 H new ATOM 0 HG12 VAL A 3 0.050 -2.944 -7.301 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -1.008 -3.380 -5.938 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -1.965 -0.496 -5.415 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -1.444 -1.590 -4.111 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -0.672 0.003 -4.298 1.00 0.00 H new ATOM 38 N CYS A 4 0.709 -2.350 -2.635 1.00 0.00 N ATOM 39 CA CYS A 4 0.326 -3.126 -1.466 1.00 0.00 C ATOM 40 C CYS A 4 -0.845 -2.466 -0.751 1.00 0.00 C ATOM 41 O CYS A 4 -0.741 -1.328 -0.292 1.00 0.00 O ATOM 42 CB CYS A 4 1.503 -3.245 -0.496 1.00 0.00 C ATOM 43 SG CYS A 4 3.078 -3.735 -1.269 1.00 0.00 S ATOM 0 H CYS A 4 0.963 -1.382 -2.436 1.00 0.00 H new ATOM 0 HA CYS A 4 0.031 -4.120 -1.801 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.642 -2.287 0.005 1.00 0.00 H new ATOM 0 HB3 CYS A 4 1.250 -3.973 0.274 1.00 0.00 H new ATOM 0 HG CYS A 4 4.005 -3.803 -0.360 1.00 0.00 H new ATOM 48 N CYS A 5 -1.950 -3.184 -0.645 1.00 0.00 N ATOM 49 CA CYS A 5 -3.130 -2.670 0.027 1.00 0.00 C ATOM 50 C CYS A 5 -3.271 -3.326 1.392 1.00 0.00 C ATOM 51 O CYS A 5 -3.364 -4.547 1.499 1.00 0.00 O ATOM 52 CB CYS A 5 -4.377 -2.922 -0.822 1.00 0.00 C ATOM 53 SG CYS A 5 -4.293 -2.194 -2.493 1.00 0.00 S ATOM 0 H CYS A 5 -2.054 -4.128 -1.017 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.022 -1.594 0.163 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.532 -3.997 -0.912 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -5.246 -2.517 -0.303 1.00 0.00 H new ATOM 58 N GLY A 6 -3.261 -2.508 2.432 1.00 0.00 N ATOM 59 CA GLY A 6 -3.367 -3.022 3.785 1.00 0.00 C ATOM 60 C GLY A 6 -4.724 -2.766 4.410 1.00 0.00 C ATOM 61 O GLY A 6 -5.747 -3.258 3.929 1.00 0.00 O ATOM 0 H GLY A 6 -3.181 -1.493 2.365 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -3.173 -4.095 3.777 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -2.596 -2.563 4.404 1.00 0.00 H new ATOM 65 N TYR A 7 -4.722 -1.992 5.491 1.00 0.00 N ATOM 66 CA TYR A 7 -5.935 -1.642 6.228 1.00 0.00 C ATOM 67 C TYR A 7 -6.815 -0.663 5.450 1.00 0.00 C ATOM 68 O TYR A 7 -7.117 0.430 5.921 1.00 0.00 O ATOM 69 CB TYR A 7 -5.565 -1.065 7.604 1.00 0.00 C ATOM 70 CG TYR A 7 -4.340 -0.165 7.601 1.00 0.00 C ATOM 71 CD1 TYR A 7 -4.268 0.957 6.782 1.00 0.00 C ATOM 72 CD2 TYR A 7 -3.255 -0.444 8.421 1.00 0.00 C ATOM 73 CE1 TYR A 7 -3.152 1.771 6.782 1.00 0.00 C ATOM 74 CE2 TYR A 7 -2.135 0.366 8.426 1.00 0.00 C ATOM 75 CZ TYR A 7 -2.089 1.471 7.606 1.00 0.00 C ATOM 76 OH TYR A 7 -0.975 2.278 7.604 1.00 0.00 O ATOM 0 H TYR A 7 -3.873 -1.586 5.884 1.00 0.00 H new ATOM 0 HA TYR A 7 -6.516 -2.554 6.366 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -6.415 -0.500 7.987 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -5.393 -1.890 8.295 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -5.099 1.196 6.135 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -3.287 -1.309 9.066 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -3.113 2.638 6.139 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -1.300 0.133 9.070 1.00 0.00 H new ATOM 0 HH TYR A 7 -0.317 1.929 8.241 1.00 0.00 H new ATOM 86 N LYS A 8 -7.207 -1.077 4.246 1.00 0.00 N ATOM 87 CA LYS A 8 -8.043 -0.272 3.355 1.00 0.00 C ATOM 88 C LYS A 8 -7.262 0.928 2.836 1.00 0.00 C ATOM 89 O LYS A 8 -7.812 2.005 2.621 1.00 0.00 O ATOM 90 CB LYS A 8 -9.335 0.184 4.049 1.00 0.00 C ATOM 91 CG LYS A 8 -10.232 -0.963 4.493 1.00 0.00 C ATOM 92 CD LYS A 8 -10.685 -1.810 3.314 1.00 0.00 C ATOM 93 CE LYS A 8 -11.571 -2.962 3.762 1.00 0.00 C ATOM 94 NZ LYS A 8 -10.861 -3.881 4.696 1.00 0.00 N ATOM 0 H LYS A 8 -6.952 -1.986 3.859 1.00 0.00 H new ATOM 0 HA LYS A 8 -8.328 -0.899 2.510 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -9.076 0.788 4.919 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -9.894 0.828 3.369 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -9.696 -1.589 5.207 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -11.104 -0.564 5.011 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -11.229 -1.186 2.604 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -9.813 -2.203 2.791 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -12.462 -2.566 4.250 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -11.908 -3.521 2.889 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -11.401 -4.765 4.791 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -9.914 -4.092 4.322 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -10.772 -3.428 5.628 1.00 0.00 H new ATOM 108 N LEU A 9 -5.973 0.712 2.623 1.00 0.00 N ATOM 109 CA LEU A 9 -5.092 1.747 2.115 1.00 0.00 C ATOM 110 C LEU A 9 -3.975 1.101 1.309 1.00 0.00 C ATOM 111 O LEU A 9 -3.241 0.248 1.817 1.00 0.00 O ATOM 112 CB LEU A 9 -4.507 2.572 3.264 1.00 0.00 C ATOM 113 CG LEU A 9 -3.590 3.722 2.842 1.00 0.00 C ATOM 114 CD1 LEU A 9 -4.358 4.749 2.023 1.00 0.00 C ATOM 115 CD2 LEU A 9 -2.958 4.375 4.062 1.00 0.00 C ATOM 0 H LEU A 9 -5.512 -0.181 2.797 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.663 2.419 1.474 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -5.329 2.981 3.851 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -3.948 1.905 3.920 1.00 0.00 H new ATOM 0 HG LEU A 9 -2.794 3.314 2.218 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -3.688 5.558 1.733 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -4.761 4.274 1.129 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.176 5.152 2.620 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -2.309 5.191 3.743 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -3.741 4.767 4.711 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.371 3.636 4.607 1.00 0.00 H new ATOM 127 N CYS A 10 -3.860 1.494 0.056 1.00 0.00 N ATOM 128 CA CYS A 10 -2.841 0.945 -0.818 1.00 0.00 C ATOM 129 C CYS A 10 -1.637 1.873 -0.889 1.00 0.00 C ATOM 130 O CYS A 10 -1.781 3.089 -0.972 1.00 0.00 O ATOM 131 CB CYS A 10 -3.411 0.706 -2.218 1.00 0.00 C ATOM 132 SG CYS A 10 -4.941 -0.285 -2.236 1.00 0.00 S ATOM 0 H CYS A 10 -4.461 2.193 -0.381 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.515 -0.010 -0.406 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.609 1.669 -2.688 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.658 0.204 -2.825 1.00 0.00 H new ATOM 137 N HIS A 11 -0.453 1.287 -0.857 1.00 0.00 N ATOM 138 CA HIS A 11 0.785 2.047 -0.923 1.00 0.00 C ATOM 139 C HIS A 11 1.809 1.282 -1.747 1.00 0.00 C ATOM 140 O HIS A 11 1.860 0.053 -1.691 1.00 0.00 O ATOM 141 CB HIS A 11 1.331 2.347 0.486 1.00 0.00 C ATOM 142 CG HIS A 11 1.626 1.133 1.326 1.00 0.00 C ATOM 143 ND1 HIS A 11 2.644 0.240 1.046 1.00 0.00 N ATOM 144 CD2 HIS A 11 1.026 0.673 2.450 1.00 0.00 C ATOM 145 CE1 HIS A 11 2.654 -0.711 1.961 1.00 0.00 C ATOM 146 NE2 HIS A 11 1.684 -0.473 2.823 1.00 0.00 N ATOM 0 H HIS A 11 -0.322 0.278 -0.785 1.00 0.00 H new ATOM 0 HA HIS A 11 0.582 3.004 -1.404 1.00 0.00 H new ATOM 0 HB2 HIS A 11 2.245 2.933 0.388 1.00 0.00 H new ATOM 0 HB3 HIS A 11 0.608 2.969 1.014 1.00 0.00 H new ATOM 0 HD2 HIS A 11 0.186 1.124 2.958 1.00 0.00 H new ATOM 0 HE1 HIS A 11 3.341 -1.544 1.998 1.00 0.00 H new ATOM 0 HE2 HIS A 11 1.459 -1.047 3.635 1.00 0.00 H new