USER MOD reduce.3.24.130724 H: found=0, std=0, add=79, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 77 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 CYS N :NH3+ -110:sc= 0.0416 (180deg=0) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.515 -0.308 0.232 1.00 21.24 N ATOM 2 CA CYS A 1 2.248 -0.297 -1.028 1.00 32.01 C ATOM 3 C CYS A 1 2.447 1.131 -1.529 1.00 20.35 C ATOM 4 O CYS A 1 1.633 2.014 -1.259 1.00 11.41 O ATOM 5 CB CYS A 1 1.504 -1.120 -2.082 1.00 12.52 C ATOM 6 SG CYS A 1 -0.020 -0.335 -2.698 1.00 12.51 S ATOM 0 H1 CYS A 1 2.153 -0.594 1.002 1.00 21.24 H new ATOM 0 H2 CYS A 1 1.143 0.644 0.426 1.00 21.24 H new ATOM 0 H3 CYS A 1 0.725 -0.982 0.168 1.00 21.24 H new ATOM 0 HA CYS A 1 3.228 -0.742 -0.854 1.00 32.01 H new ATOM 0 HB2 CYS A 1 2.172 -1.302 -2.924 1.00 12.52 H new ATOM 0 HB3 CYS A 1 1.253 -2.092 -1.658 1.00 12.52 H new ATOM 11 N CYS A 2 3.535 1.349 -2.259 1.00 62.03 N ATOM 12 CA CYS A 2 3.843 2.668 -2.798 1.00 40.12 C ATOM 13 C CYS A 2 3.779 2.661 -4.323 1.00 1.31 C ATOM 14 O CYS A 2 4.051 1.644 -4.961 1.00 41.32 O ATOM 15 CB CYS A 2 5.230 3.119 -2.337 1.00 42.50 C ATOM 16 SG CYS A 2 5.642 2.631 -0.631 1.00 12.41 S ATOM 0 H CYS A 2 4.219 0.629 -2.491 1.00 62.03 H new ATOM 0 HA CYS A 2 3.097 3.369 -2.424 1.00 40.12 H new ATOM 0 HB2 CYS A 2 5.978 2.705 -3.013 1.00 42.50 H new ATOM 0 HB3 CYS A 2 5.293 4.204 -2.418 1.00 42.50 H new ATOM 21 N ARG A 3 3.418 3.803 -4.900 1.00 22.05 N ATOM 22 CA ARG A 3 3.318 3.929 -6.349 1.00 34.45 C ATOM 23 C ARG A 3 4.625 4.446 -6.941 1.00 51.14 C ATOM 24 O ARG A 3 5.281 3.755 -7.722 1.00 43.51 O ATOM 25 CB ARG A 3 2.169 4.868 -6.722 1.00 30.42 C ATOM 26 CG ARG A 3 0.792 4.266 -6.493 1.00 51.22 C ATOM 27 CD ARG A 3 -0.057 4.323 -7.754 1.00 21.33 C ATOM 28 NE ARG A 3 -0.475 5.685 -8.071 1.00 55.41 N ATOM 29 CZ ARG A 3 -1.385 6.356 -7.373 1.00 54.03 C ATOM 30 NH1 ARG A 3 -1.969 5.793 -6.324 1.00 65.11 N ATOM 31 NH2 ARG A 3 -1.713 7.593 -7.724 1.00 73.13 N ATOM 0 H ARG A 3 3.190 4.654 -4.386 1.00 22.05 H new ATOM 0 HA ARG A 3 3.119 2.940 -6.762 1.00 34.45 H new ATOM 0 HB2 ARG A 3 2.257 5.785 -6.140 1.00 30.42 H new ATOM 0 HB3 ARG A 3 2.265 5.147 -7.771 1.00 30.42 H new ATOM 0 HG2 ARG A 3 0.896 3.230 -6.169 1.00 51.22 H new ATOM 0 HG3 ARG A 3 0.288 4.803 -5.689 1.00 51.22 H new ATOM 0 HD2 ARG A 3 0.509 3.914 -8.591 1.00 21.33 H new ATOM 0 HD3 ARG A 3 -0.938 3.694 -7.627 1.00 21.33 H new ATOM 0 HE ARG A 3 -0.045 6.147 -8.872 1.00 55.41 H new ATOM 0 HH11 ARG A 3 -1.720 4.842 -6.051 1.00 65.11 H new ATOM 0 HH12 ARG A 3 -2.667 6.311 -5.790 1.00 65.11 H new ATOM 0 HH21 ARG A 3 -1.266 8.030 -8.530 1.00 73.13 H new ATOM 0 HH22 ARG A 3 -2.412 8.107 -7.187 1.00 73.13 H new ATOM 45 N LEU A 4 4.997 5.665 -6.566 1.00 70.13 N ATOM 46 CA LEU A 4 6.226 6.276 -7.061 1.00 71.10 C ATOM 47 C LEU A 4 7.392 5.995 -6.118 1.00 74.33 C ATOM 48 O LEU A 4 8.517 5.765 -6.559 1.00 24.22 O ATOM 49 CB LEU A 4 6.039 7.785 -7.223 1.00 52.41 C ATOM 50 CG LEU A 4 4.815 8.228 -8.025 1.00 75.33 C ATOM 51 CD1 LEU A 4 4.819 9.736 -8.218 1.00 1.31 C ATOM 52 CD2 LEU A 4 4.773 7.517 -9.370 1.00 73.41 C ATOM 0 H LEU A 4 4.465 6.250 -5.921 1.00 70.13 H new ATOM 0 HA LEU A 4 6.455 5.838 -8.033 1.00 71.10 H new ATOM 0 HB2 LEU A 4 5.979 8.232 -6.231 1.00 52.41 H new ATOM 0 HB3 LEU A 4 6.929 8.192 -7.703 1.00 52.41 H new ATOM 0 HG LEU A 4 3.920 7.957 -7.464 1.00 75.33 H new ATOM 0 HD11 LEU A 4 3.940 10.032 -8.791 1.00 1.31 H new ATOM 0 HD12 LEU A 4 4.800 10.227 -7.245 1.00 1.31 H new ATOM 0 HD13 LEU A 4 5.719 10.032 -8.756 1.00 1.31 H new ATOM 0 HD21 LEU A 4 3.895 7.844 -9.927 1.00 73.41 H new ATOM 0 HD22 LEU A 4 5.673 7.757 -9.937 1.00 73.41 H new ATOM 0 HD23 LEU A 4 4.721 6.440 -9.211 1.00 73.41 H new ATOM 64 N ALA A 5 7.113 6.013 -4.819 1.00 73.20 N ATOM 65 CA ALA A 5 8.137 5.756 -3.814 1.00 71.43 C ATOM 66 C ALA A 5 8.419 4.262 -3.688 1.00 0.34 C ATOM 67 O ALA A 5 9.238 3.842 -2.870 1.00 33.15 O ATOM 68 CB ALA A 5 7.714 6.331 -2.471 1.00 21.45 C ATOM 0 H ALA A 5 6.186 6.203 -4.438 1.00 73.20 H new ATOM 0 HA ALA A 5 9.056 6.247 -4.133 1.00 71.43 H new ATOM 0 HB1 ALA A 5 8.488 6.132 -1.730 1.00 21.45 H new ATOM 0 HB2 ALA A 5 7.570 7.407 -2.565 1.00 21.45 H new ATOM 0 HB3 ALA A 5 6.780 5.867 -2.154 1.00 21.45 H new ATOM 74 N CYS A 6 7.736 3.465 -4.502 1.00 33.33 N ATOM 75 CA CYS A 6 7.911 2.018 -4.480 1.00 64.34 C ATOM 76 C CYS A 6 9.372 1.644 -4.716 1.00 21.43 C ATOM 77 O CYS A 6 9.812 0.555 -4.349 1.00 72.32 O ATOM 78 CB CYS A 6 7.028 1.360 -5.542 1.00 73.01 C ATOM 79 SG CYS A 6 7.851 1.119 -7.149 1.00 54.55 S ATOM 0 H CYS A 6 7.056 3.797 -5.186 1.00 33.33 H new ATOM 0 HA CYS A 6 7.615 1.656 -3.495 1.00 64.34 H new ATOM 0 HB2 CYS A 6 6.691 0.393 -5.170 1.00 73.01 H new ATOM 0 HB3 CYS A 6 6.138 1.972 -5.690 1.00 73.01 H new ATOM 84 N GLY A 7 10.119 2.556 -5.330 1.00 64.20 N ATOM 85 CA GLY A 7 11.522 2.304 -5.604 1.00 21.43 C ATOM 86 C GLY A 7 12.397 2.506 -4.382 1.00 53.23 C ATOM 87 O GLY A 7 13.560 2.102 -4.368 1.00 60.43 O ATOM 0 H GLY A 7 9.778 3.465 -5.643 1.00 64.20 H new ATOM 0 HA2 GLY A 7 11.640 1.283 -5.967 1.00 21.43 H new ATOM 0 HA3 GLY A 7 11.858 2.967 -6.401 1.00 21.43 H new ATOM 91 N LEU A 8 11.838 3.135 -3.354 1.00 51.55 N ATOM 92 CA LEU A 8 12.575 3.393 -2.122 1.00 43.04 C ATOM 93 C LEU A 8 12.399 2.246 -1.132 1.00 40.14 C ATOM 94 O LEU A 8 11.915 2.443 -0.019 1.00 20.24 O ATOM 95 CB LEU A 8 12.107 4.705 -1.489 1.00 65.44 C ATOM 96 CG LEU A 8 12.702 5.984 -2.079 1.00 51.12 C ATOM 97 CD1 LEU A 8 11.719 6.636 -3.039 1.00 41.13 C ATOM 98 CD2 LEU A 8 13.090 6.952 -0.971 1.00 53.10 C ATOM 0 H LEU A 8 10.877 3.476 -3.349 1.00 51.55 H new ATOM 0 HA LEU A 8 13.633 3.474 -2.371 1.00 43.04 H new ATOM 0 HB2 LEU A 8 11.022 4.760 -1.575 1.00 65.44 H new ATOM 0 HB3 LEU A 8 12.342 4.676 -0.425 1.00 65.44 H new ATOM 0 HG LEU A 8 13.602 5.721 -2.635 1.00 51.12 H new ATOM 0 HD11 LEU A 8 12.159 7.545 -3.449 1.00 41.13 H new ATOM 0 HD12 LEU A 8 11.491 5.945 -3.851 1.00 41.13 H new ATOM 0 HD13 LEU A 8 10.802 6.886 -2.506 1.00 41.13 H new ATOM 0 HD21 LEU A 8 13.512 7.857 -1.409 1.00 53.10 H new ATOM 0 HD22 LEU A 8 12.206 7.210 -0.387 1.00 53.10 H new ATOM 0 HD23 LEU A 8 13.830 6.484 -0.322 1.00 53.10 H new ATOM 110 N GLY A 9 12.798 1.047 -1.546 1.00 75.04 N ATOM 111 CA GLY A 9 12.677 -0.114 -0.683 1.00 43.54 C ATOM 112 C GLY A 9 11.235 -0.452 -0.364 1.00 54.41 C ATOM 113 O GLY A 9 10.936 -0.983 0.706 1.00 54.22 O ATOM 0 H GLY A 9 13.203 0.859 -2.463 1.00 75.04 H new ATOM 0 HA2 GLY A 9 13.150 -0.971 -1.163 1.00 43.54 H new ATOM 0 HA3 GLY A 9 13.218 0.069 0.245 1.00 43.54 H new ATOM 117 N CYS A 10 10.336 -0.142 -1.293 1.00 65.13 N ATOM 118 CA CYS A 10 8.917 -0.414 -1.106 1.00 35.13 C ATOM 119 C CYS A 10 8.339 -1.149 -2.312 1.00 65.30 C ATOM 120 O CYS A 10 7.809 -0.530 -3.235 1.00 32.03 O ATOM 121 CB CYS A 10 8.152 0.891 -0.876 1.00 52.14 C ATOM 122 SG CYS A 10 6.342 0.691 -0.810 1.00 64.10 S ATOM 0 H CYS A 10 10.567 0.298 -2.184 1.00 65.13 H new ATOM 0 HA CYS A 10 8.808 -1.051 -0.228 1.00 35.13 H new ATOM 0 HB2 CYS A 10 8.492 1.339 0.058 1.00 52.14 H new ATOM 0 HB3 CYS A 10 8.401 1.591 -1.674 1.00 52.14 H new ATOM 127 N HIS A 11 8.447 -2.474 -2.298 1.00 31.14 N ATOM 128 CA HIS A 11 7.935 -3.295 -3.390 1.00 2.44 C ATOM 129 C HIS A 11 7.218 -4.529 -2.852 1.00 21.23 C ATOM 130 O HIS A 11 7.392 -4.925 -1.699 1.00 65.20 O ATOM 131 CB HIS A 11 9.076 -3.716 -4.317 1.00 33.35 C ATOM 132 CG HIS A 11 10.411 -3.764 -3.640 1.00 31.32 C ATOM 133 ND1 HIS A 11 11.351 -2.763 -3.758 1.00 43.24 N ATOM 134 CD2 HIS A 11 10.961 -4.701 -2.832 1.00 12.22 C ATOM 135 CE1 HIS A 11 12.422 -3.082 -3.054 1.00 44.02 C ATOM 136 NE2 HIS A 11 12.211 -4.253 -2.482 1.00 31.33 N ATOM 0 H HIS A 11 8.884 -3.002 -1.543 1.00 31.14 H new ATOM 0 HA HIS A 11 7.219 -2.699 -3.956 1.00 2.44 H new ATOM 0 HB2 HIS A 11 8.852 -4.699 -4.731 1.00 33.35 H new ATOM 0 HB3 HIS A 11 9.128 -3.021 -5.155 1.00 33.35 H new ATOM 0 HD2 HIS A 11 10.502 -5.628 -2.521 1.00 12.22 H new ATOM 0 HE1 HIS A 11 13.318 -2.486 -2.962 1.00 44.02 H new ATOM 0 HE2 HIS A 11 12.870 -4.745 -1.878 1.00 31.33 H new ATOM 159 N CYS A 13 5.374 -2.761 -6.310 1.00 11.40 N ATOM 160 CA CYS A 13 4.668 -1.499 -6.496 1.00 43.53 C ATOM 161 C CYS A 13 3.219 -1.741 -6.908 1.00 62.24 C ATOM 162 O CYS A 13 2.917 -2.762 -7.540 1.00 10.13 O ATOM 163 CB CYS A 13 5.375 -0.646 -7.553 1.00 35.44 C ATOM 164 SG CYS A 13 7.185 -0.849 -7.583 1.00 13.25 S ATOM 0 HA CYS A 13 4.672 -0.966 -5.545 1.00 43.53 H new ATOM 0 HB2 CYS A 13 4.975 -0.899 -8.535 1.00 35.44 H new ATOM 0 HB3 CYS A 13 5.141 0.403 -7.374 1.00 35.44 H new ATOM 169 N CYS A 14 2.345 -0.809 -6.551 1.00 11.23 N ATOM 170 CA CYS A 14 0.920 -0.935 -6.863 1.00 64.45 C ATOM 171 C CYS A 14 0.641 -0.230 -8.199 1.00 75.20 C ATOM 172 O CYS A 14 1.040 0.917 -8.416 1.00 32.22 O ATOM 173 CB CYS A 14 0.099 -0.288 -5.742 1.00 23.12 C ATOM 174 SG CYS A 14 -0.383 -1.441 -4.400 1.00 24.30 S ATOM 0 H CYS A 14 2.593 0.042 -6.046 1.00 11.23 H new ATOM 0 HA CYS A 14 0.642 -1.986 -6.944 1.00 64.45 H new ATOM 0 HB2 CYS A 14 0.675 0.531 -5.312 1.00 23.12 H new ATOM 0 HB3 CYS A 14 -0.803 0.148 -6.173 1.00 23.12 H new