USER MOD reduce.3.24.130724 H: found=0, std=0, add=68, rem=0, adj=4 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 Set 1.1: A 1 VAL N :NH3+ -120:sc= 0.00321 (180deg=0) USER MOD Set 1.2: A 9 HIS : no HD1:sc= 0.00298 X(o=0.0062,f=-0.052) USER MOD Single : A 2 CYS SG : rot 180:sc= -1.42 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ -140:sc= 0.00661 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 11.231 12.088 5.597 1.00 0.00 N ATOM 2 CA VAL A 1 11.931 11.346 4.515 1.00 0.00 C ATOM 3 C VAL A 1 10.915 10.872 3.431 1.00 0.00 C ATOM 4 O VAL A 1 10.004 10.077 3.694 1.00 0.00 O ATOM 5 CB VAL A 1 12.861 10.228 5.092 1.00 0.00 C ATOM 6 CG1 VAL A 1 12.125 9.060 5.790 1.00 0.00 C ATOM 7 CG2 VAL A 1 13.834 9.641 4.046 1.00 0.00 C ATOM 0 H1 VAL A 1 11.609 13.055 5.655 1.00 0.00 H new ATOM 0 H2 VAL A 1 10.213 12.126 5.389 1.00 0.00 H new ATOM 0 H3 VAL A 1 11.381 11.602 6.504 1.00 0.00 H new ATOM 0 HA VAL A 1 12.614 12.018 3.996 1.00 0.00 H new ATOM 0 HB VAL A 1 13.425 10.766 5.854 1.00 0.00 H new ATOM 0 HG11 VAL A 1 12.854 8.337 6.156 1.00 0.00 H new ATOM 0 HG12 VAL A 1 11.544 9.445 6.628 1.00 0.00 H new ATOM 0 HG13 VAL A 1 11.458 8.574 5.079 1.00 0.00 H new ATOM 0 HG21 VAL A 1 14.449 8.872 4.513 1.00 0.00 H new ATOM 0 HG22 VAL A 1 13.265 9.203 3.226 1.00 0.00 H new ATOM 0 HG23 VAL A 1 14.475 10.434 3.660 1.00 0.00 H new ATOM 18 N CYS A 2 11.103 11.351 2.194 1.00 0.00 N ATOM 19 CA CYS A 2 10.211 10.991 1.059 1.00 0.00 C ATOM 20 C CYS A 2 10.472 9.583 0.434 1.00 0.00 C ATOM 21 O CYS A 2 9.583 8.732 0.510 1.00 0.00 O ATOM 22 CB CYS A 2 10.152 12.189 0.094 1.00 0.00 C ATOM 23 SG CYS A 2 11.756 12.695 -0.540 1.00 0.00 S ATOM 0 H CYS A 2 11.860 11.988 1.944 1.00 0.00 H new ATOM 0 HA CYS A 2 9.198 10.825 1.426 1.00 0.00 H new ATOM 0 HB2 CYS A 2 9.504 11.935 -0.745 1.00 0.00 H new ATOM 0 HB3 CYS A 2 9.692 13.034 0.607 1.00 0.00 H new ATOM 0 HG CYS A 2 11.606 13.706 -1.343 1.00 0.00 H new ATOM 28 N CYS A 3 11.666 9.284 -0.115 1.00 0.00 N ATOM 29 CA CYS A 3 11.962 7.936 -0.696 1.00 0.00 C ATOM 30 C CYS A 3 12.226 6.708 0.257 1.00 0.00 C ATOM 31 O CYS A 3 12.480 5.606 -0.235 1.00 0.00 O ATOM 32 CB CYS A 3 13.065 8.133 -1.753 1.00 0.00 C ATOM 33 SG CYS A 3 14.674 8.458 -1.014 1.00 0.00 S ATOM 0 H CYS A 3 12.442 9.943 -0.174 1.00 0.00 H new ATOM 0 HA CYS A 3 11.017 7.593 -1.118 1.00 0.00 H new ATOM 0 HB2 CYS A 3 13.129 7.242 -2.378 1.00 0.00 H new ATOM 0 HB3 CYS A 3 12.794 8.962 -2.406 1.00 0.00 H new ATOM 38 N GLY A 4 12.117 6.843 1.591 1.00 0.00 N ATOM 39 CA GLY A 4 12.034 5.675 2.527 1.00 0.00 C ATOM 40 C GLY A 4 13.354 5.139 3.117 1.00 0.00 C ATOM 41 O GLY A 4 13.515 5.063 4.337 1.00 0.00 O ATOM 0 H GLY A 4 12.083 7.748 2.060 1.00 0.00 H new ATOM 0 HA2 GLY A 4 11.384 5.954 3.356 1.00 0.00 H new ATOM 0 HA3 GLY A 4 11.544 4.856 2.000 1.00 0.00 H new ATOM 45 N TYR A 5 14.284 4.789 2.223 1.00 0.00 N ATOM 46 CA TYR A 5 15.729 4.616 2.545 1.00 0.00 C ATOM 47 C TYR A 5 16.397 5.907 3.143 1.00 0.00 C ATOM 48 O TYR A 5 15.932 7.031 2.913 1.00 0.00 O ATOM 49 CB TYR A 5 16.366 4.157 1.196 1.00 0.00 C ATOM 50 CG TYR A 5 17.867 3.848 1.231 1.00 0.00 C ATOM 51 CD1 TYR A 5 18.326 2.689 1.859 1.00 0.00 C ATOM 52 CD2 TYR A 5 18.789 4.785 0.757 1.00 0.00 C ATOM 53 CE1 TYR A 5 19.687 2.503 2.075 1.00 0.00 C ATOM 54 CE2 TYR A 5 20.152 4.594 0.967 1.00 0.00 C ATOM 55 CZ TYR A 5 20.600 3.461 1.642 1.00 0.00 C ATOM 56 OH TYR A 5 21.934 3.301 1.903 1.00 0.00 O ATOM 0 H TYR A 5 14.066 4.613 1.242 1.00 0.00 H new ATOM 0 HA TYR A 5 15.884 3.886 3.339 1.00 0.00 H new ATOM 0 HB2 TYR A 5 15.840 3.266 0.854 1.00 0.00 H new ATOM 0 HB3 TYR A 5 16.193 4.935 0.452 1.00 0.00 H new ATOM 0 HD1 TYR A 5 17.622 1.935 2.178 1.00 0.00 H new ATOM 0 HD2 TYR A 5 18.443 5.660 0.226 1.00 0.00 H new ATOM 0 HE1 TYR A 5 20.036 1.614 2.579 1.00 0.00 H new ATOM 0 HE2 TYR A 5 20.862 5.324 0.607 1.00 0.00 H new ATOM 0 HH TYR A 5 22.433 4.058 1.531 1.00 0.00 H new ATOM 66 N LYS A 6 17.492 5.768 3.911 1.00 0.00 N ATOM 67 CA LYS A 6 18.102 6.930 4.633 1.00 0.00 C ATOM 68 C LYS A 6 19.055 7.793 3.736 1.00 0.00 C ATOM 69 O LYS A 6 20.285 7.756 3.838 1.00 0.00 O ATOM 70 CB LYS A 6 18.714 6.451 5.976 1.00 0.00 C ATOM 71 CG LYS A 6 17.737 5.932 7.066 1.00 0.00 C ATOM 72 CD LYS A 6 16.673 6.954 7.528 1.00 0.00 C ATOM 73 CE LYS A 6 15.336 6.881 6.769 1.00 0.00 C ATOM 74 NZ LYS A 6 14.431 5.894 7.382 1.00 0.00 N ATOM 0 H LYS A 6 17.977 4.882 4.055 1.00 0.00 H new ATOM 0 HA LYS A 6 17.312 7.639 4.883 1.00 0.00 H new ATOM 0 HB2 LYS A 6 19.426 5.655 5.756 1.00 0.00 H new ATOM 0 HB3 LYS A 6 19.282 7.279 6.401 1.00 0.00 H new ATOM 0 HG2 LYS A 6 17.228 5.047 6.685 1.00 0.00 H new ATOM 0 HG3 LYS A 6 18.318 5.617 7.933 1.00 0.00 H new ATOM 0 HD2 LYS A 6 16.481 6.802 8.590 1.00 0.00 H new ATOM 0 HD3 LYS A 6 17.082 7.958 7.419 1.00 0.00 H new ATOM 0 HE2 LYS A 6 14.861 7.862 6.767 1.00 0.00 H new ATOM 0 HE3 LYS A 6 15.519 6.614 5.728 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 13.933 5.369 6.635 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 14.983 5.231 7.963 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 13.737 6.385 7.981 1.00 0.00 H new ATOM 87 N LEU A 7 18.426 8.586 2.854 1.00 0.00 N ATOM 88 CA LEU A 7 19.093 9.434 1.827 1.00 0.00 C ATOM 89 C LEU A 7 18.315 10.773 1.525 1.00 0.00 C ATOM 90 O LEU A 7 18.930 11.826 1.335 1.00 0.00 O ATOM 91 CB LEU A 7 19.297 8.523 0.578 1.00 0.00 C ATOM 92 CG LEU A 7 20.024 9.104 -0.657 1.00 0.00 C ATOM 93 CD1 LEU A 7 21.435 9.612 -0.333 1.00 0.00 C ATOM 94 CD2 LEU A 7 20.122 8.020 -1.742 1.00 0.00 C ATOM 0 H LEU A 7 17.409 8.664 2.827 1.00 0.00 H new ATOM 0 HA LEU A 7 20.056 9.796 2.187 1.00 0.00 H new ATOM 0 HB2 LEU A 7 19.848 7.640 0.900 1.00 0.00 H new ATOM 0 HB3 LEU A 7 18.314 8.184 0.253 1.00 0.00 H new ATOM 0 HG LEU A 7 19.440 9.957 -1.003 1.00 0.00 H new ATOM 0 HD11 LEU A 7 21.896 10.008 -1.238 1.00 0.00 H new ATOM 0 HD12 LEU A 7 21.375 10.400 0.418 1.00 0.00 H new ATOM 0 HD13 LEU A 7 22.038 8.790 0.051 1.00 0.00 H new ATOM 0 HD21 LEU A 7 20.634 8.424 -2.615 1.00 0.00 H new ATOM 0 HD22 LEU A 7 20.682 7.168 -1.356 1.00 0.00 H new ATOM 0 HD23 LEU A 7 19.120 7.698 -2.026 1.00 0.00 H new ATOM 106 N CYS A 8 16.974 10.744 1.424 1.00 0.00 N ATOM 107 CA CYS A 8 16.170 11.855 0.857 1.00 0.00 C ATOM 108 C CYS A 8 15.982 13.156 1.693 1.00 0.00 C ATOM 109 O CYS A 8 15.798 14.219 1.093 1.00 0.00 O ATOM 110 CB CYS A 8 14.826 11.214 0.452 1.00 0.00 C ATOM 111 SG CYS A 8 15.076 10.408 -1.139 1.00 0.00 S ATOM 0 H CYS A 8 16.411 9.951 1.732 1.00 0.00 H new ATOM 0 HA CYS A 8 16.740 12.271 0.026 1.00 0.00 H new ATOM 0 HB2 CYS A 8 14.503 10.492 1.202 1.00 0.00 H new ATOM 0 HB3 CYS A 8 14.045 11.971 0.381 1.00 0.00 H new ATOM 116 N HIS A 9 15.973 13.103 3.035 1.00 0.00 N ATOM 117 CA HIS A 9 15.649 14.288 3.875 1.00 0.00 C ATOM 118 C HIS A 9 16.877 15.251 4.074 1.00 0.00 C ATOM 119 O HIS A 9 17.955 14.735 4.396 1.00 0.00 O ATOM 120 CB HIS A 9 15.029 13.782 5.209 1.00 0.00 C ATOM 121 CG HIS A 9 14.069 14.786 5.842 1.00 0.00 C ATOM 122 ND1 HIS A 9 12.884 15.189 5.233 1.00 0.00 N ATOM 123 CD2 HIS A 9 14.347 15.580 6.964 1.00 0.00 C ATOM 124 CE1 HIS A 9 12.556 16.231 6.064 1.00 0.00 C ATOM 125 NE2 HIS A 9 13.360 16.534 7.125 1.00 0.00 N ATOM 0 H HIS A 9 16.184 12.260 3.568 1.00 0.00 H new ATOM 0 HA HIS A 9 14.916 14.911 3.362 1.00 0.00 H new ATOM 0 HB2 HIS A 9 14.499 12.848 5.025 1.00 0.00 H new ATOM 0 HB3 HIS A 9 15.830 13.560 5.914 1.00 0.00 H new ATOM 0 HD2 HIS A 9 15.206 15.463 7.608 1.00 0.00 H new ATOM 0 HE1 HIS A 9 11.663 16.810 5.879 1.00 0.00 H new ATOM 0 HE2 HIS A 9 13.260 17.259 7.835 1.00 0.00 H new