USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 117 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 2 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 15 N CYS A 2 0.102 2.915 1.939 1.00 2.54 N ATOM 16 CA CYS A 2 0.291 3.499 3.261 1.00 60.33 C ATOM 17 C CYS A 2 -1.025 4.046 3.807 1.00 61.41 C ATOM 18 O CYS A 2 -1.954 4.328 3.050 1.00 40.31 O ATOM 19 CB CYS A 2 1.335 4.616 3.203 1.00 42.23 C ATOM 20 SG CYS A 2 3.013 4.044 2.784 1.00 13.45 S ATOM 0 HA CYS A 2 0.644 2.715 3.931 1.00 60.33 H new ATOM 0 HB2 CYS A 2 1.020 5.355 2.466 1.00 42.23 H new ATOM 0 HB3 CYS A 2 1.365 5.121 4.168 1.00 42.23 H new ATOM 0 HG CYS A 2 3.824 5.060 2.757 1.00 13.45 H new ATOM 25 N ARG A 3 -1.096 4.193 5.126 1.00 13.44 N ATOM 26 CA ARG A 3 -2.297 4.705 5.774 1.00 35.14 C ATOM 27 C ARG A 3 -1.939 5.693 6.881 1.00 63.54 C ATOM 28 O ARG A 3 -1.078 5.419 7.716 1.00 42.24 O ATOM 29 CB ARG A 3 -3.122 3.553 6.351 1.00 61.12 C ATOM 30 CG ARG A 3 -3.590 2.555 5.304 1.00 54.52 C ATOM 31 CD ARG A 3 -4.875 1.862 5.731 1.00 33.12 C ATOM 32 NE ARG A 3 -4.716 1.143 6.992 1.00 63.33 N ATOM 33 CZ ARG A 3 -5.545 0.192 7.405 1.00 14.35 C ATOM 34 NH1 ARG A 3 -6.587 -0.154 6.661 1.00 25.54 N1+ ATOM 35 NH2 ARG A 3 -5.334 -0.417 8.565 1.00 23.34 N ATOM 0 H ARG A 3 -0.336 3.965 5.767 1.00 13.44 H new ATOM 0 HA ARG A 3 -2.890 5.227 5.023 1.00 35.14 H new ATOM 0 HB2 ARG A 3 -2.526 3.030 7.099 1.00 61.12 H new ATOM 0 HB3 ARG A 3 -3.992 3.962 6.865 1.00 61.12 H new ATOM 0 HG2 ARG A 3 -3.750 3.068 4.356 1.00 54.52 H new ATOM 0 HG3 ARG A 3 -2.812 1.810 5.136 1.00 54.52 H new ATOM 0 HD2 ARG A 3 -5.669 2.602 5.833 1.00 33.12 H new ATOM 0 HD3 ARG A 3 -5.187 1.165 4.953 1.00 33.12 H new ATOM 0 HE ARG A 3 -3.924 1.385 7.588 1.00 63.33 H new ATOM 0 HH11 ARG A 3 -6.753 0.311 5.769 1.00 25.54 H new ATOM 0 HH12 ARG A 3 -7.222 -0.885 6.981 1.00 25.54 H new ATOM 0 HH21 ARG A 3 -4.534 -0.155 9.141 1.00 23.34 H new ATOM 0 HH22 ARG A 3 -5.972 -1.148 8.881 1.00 23.34 H new ATOM 49 N ARG A 4 -2.607 6.842 6.879 1.00 64.20 N ATOM 50 CA ARG A 4 -2.358 7.871 7.882 1.00 14.45 C ATOM 51 C ARG A 4 -3.602 8.115 8.731 1.00 10.42 C ATOM 52 O ARG A 4 -4.692 8.340 8.204 1.00 74.52 O ATOM 53 CB ARG A 4 -1.923 9.174 7.209 1.00 44.44 C ATOM 54 CG ARG A 4 -1.124 10.093 8.119 1.00 63.42 C ATOM 55 CD ARG A 4 -0.707 11.366 7.399 1.00 25.53 C ATOM 56 NE ARG A 4 0.237 12.155 8.186 1.00 52.05 N ATOM 57 CZ ARG A 4 0.564 13.410 7.899 1.00 43.33 C ATOM 58 NH1 ARG A 4 0.025 14.015 6.849 1.00 44.22 N1+ ATOM 59 NH2 ARG A 4 1.430 14.063 8.663 1.00 70.54 N ATOM 0 H ARG A 4 -3.324 7.084 6.195 1.00 64.20 H new ATOM 0 HA ARG A 4 -1.557 7.522 8.534 1.00 14.45 H new ATOM 0 HB2 ARG A 4 -1.324 8.936 6.330 1.00 44.44 H new ATOM 0 HB3 ARG A 4 -2.808 9.704 6.858 1.00 44.44 H new ATOM 0 HG2 ARG A 4 -1.721 10.348 8.995 1.00 63.42 H new ATOM 0 HG3 ARG A 4 -0.238 9.570 8.478 1.00 63.42 H new ATOM 0 HD2 ARG A 4 -0.255 11.109 6.441 1.00 25.53 H new ATOM 0 HD3 ARG A 4 -1.591 11.967 7.184 1.00 25.53 H new ATOM 0 HE ARG A 4 0.669 11.718 9.001 1.00 52.05 H new ATOM 0 HH11 ARG A 4 -0.642 13.517 6.260 1.00 44.22 H new ATOM 0 HH12 ARG A 4 0.278 14.979 6.630 1.00 44.22 H new ATOM 0 HH21 ARG A 4 1.846 13.601 9.472 1.00 70.54 H new ATOM 0 HH22 ARG A 4 1.680 15.027 8.441 1.00 70.54 H new ATOM 73 N LEU A 5 -3.431 8.069 10.048 1.00 52.22 N ATOM 74 CA LEU A 5 -4.540 8.284 10.971 1.00 0.13 C ATOM 75 C LEU A 5 -4.197 9.365 11.991 1.00 14.10 C ATOM 76 O LEU A 5 -3.165 9.297 12.660 1.00 75.35 O ATOM 77 CB LEU A 5 -4.892 6.981 11.690 1.00 33.21 C ATOM 78 CG LEU A 5 -4.848 5.712 10.838 1.00 3.53 C ATOM 79 CD1 LEU A 5 -3.451 5.111 10.846 1.00 60.14 C ATOM 80 CD2 LEU A 5 -5.868 4.699 11.338 1.00 15.03 C ATOM 0 H LEU A 5 -2.535 7.885 10.500 1.00 52.22 H new ATOM 0 HA LEU A 5 -5.402 8.616 10.393 1.00 0.13 H new ATOM 0 HB2 LEU A 5 -4.207 6.856 12.529 1.00 33.21 H new ATOM 0 HB3 LEU A 5 -5.894 7.079 12.108 1.00 33.21 H new ATOM 0 HG LEU A 5 -5.101 5.978 9.812 1.00 3.53 H new ATOM 0 HD11 LEU A 5 -3.440 4.209 10.234 1.00 60.14 H new ATOM 0 HD12 LEU A 5 -2.742 5.833 10.441 1.00 60.14 H new ATOM 0 HD13 LEU A 5 -3.169 4.860 11.868 1.00 60.14 H new ATOM 0 HD21 LEU A 5 -5.823 3.802 10.720 1.00 15.03 H new ATOM 0 HD22 LEU A 5 -5.645 4.439 12.373 1.00 15.03 H new ATOM 0 HD23 LEU A 5 -6.867 5.130 11.280 1.00 15.03 H new ATOM 92 N CYS A 6 -5.070 10.360 12.108 1.00 0.12 N ATOM 93 CA CYS A 6 -4.861 11.455 13.048 1.00 40.12 C ATOM 94 C CYS A 6 -5.983 11.506 14.081 1.00 2.11 C ATOM 95 O CYS A 6 -7.162 11.555 13.730 1.00 22.33 O ATOM 96 CB CYS A 6 -4.780 12.788 12.301 1.00 44.20 C ATOM 97 SG CYS A 6 -3.225 13.032 11.383 1.00 25.04 S ATOM 0 H CYS A 6 -5.929 10.431 11.563 1.00 0.12 H new ATOM 0 HA CYS A 6 -3.919 11.280 13.568 1.00 40.12 H new ATOM 0 HB2 CYS A 6 -5.615 12.853 11.604 1.00 44.20 H new ATOM 0 HB3 CYS A 6 -4.898 13.601 13.017 1.00 44.20 H new ATOM 102 N TYR A 7 -5.607 11.494 15.355 1.00 34.44 N ATOM 103 CA TYR A 7 -6.581 11.537 16.439 1.00 74.23 C ATOM 104 C TYR A 7 -5.914 11.921 17.756 1.00 10.40 C ATOM 105 O TYR A 7 -4.811 11.468 18.063 1.00 14.21 O ATOM 106 CB TYR A 7 -7.275 10.182 16.583 1.00 71.33 C ATOM 107 CG TYR A 7 -8.691 10.279 17.105 1.00 11.33 C ATOM 108 CD1 TYR A 7 -9.030 9.766 18.351 1.00 25.15 C ATOM 109 CD2 TYR A 7 -9.690 10.883 16.352 1.00 14.51 C ATOM 110 CE1 TYR A 7 -10.322 9.852 18.832 1.00 4.13 C ATOM 111 CE2 TYR A 7 -10.985 10.974 16.825 1.00 35.22 C ATOM 112 CZ TYR A 7 -11.296 10.457 18.065 1.00 34.25 C ATOM 113 OH TYR A 7 -12.585 10.545 18.540 1.00 63.33 O ATOM 0 H TYR A 7 -4.635 11.455 15.662 1.00 34.44 H new ATOM 0 HA TYR A 7 -7.325 12.295 16.195 1.00 74.23 H new ATOM 0 HB2 TYR A 7 -7.288 9.685 15.613 1.00 71.33 H new ATOM 0 HB3 TYR A 7 -6.691 9.554 17.256 1.00 71.33 H new ATOM 0 HD1 TYR A 7 -8.270 9.292 18.954 1.00 25.15 H new ATOM 0 HD2 TYR A 7 -9.450 11.288 15.380 1.00 14.51 H new ATOM 0 HE1 TYR A 7 -10.568 9.448 19.803 1.00 4.13 H new ATOM 0 HE2 TYR A 7 -11.749 11.447 16.227 1.00 35.22 H new ATOM 0 HH TYR A 7 -13.147 11.000 17.879 1.00 63.33 H new ATOM 123 N LYS A 8 -6.591 12.760 18.532 1.00 0.00 N ATOM 124 CA LYS A 8 -6.067 13.206 19.818 1.00 65.42 C ATOM 125 C LYS A 8 -4.653 13.758 19.667 1.00 44.30 C ATOM 126 O LYS A 8 -3.788 13.510 20.507 1.00 25.31 O ATOM 127 CB LYS A 8 -6.071 12.051 20.822 1.00 4.21 C ATOM 128 CG LYS A 8 -7.465 11.586 21.208 1.00 21.33 C ATOM 129 CD LYS A 8 -7.475 10.938 22.582 1.00 11.55 C ATOM 130 CE LYS A 8 -8.832 11.077 23.255 1.00 70.03 C ATOM 131 NZ LYS A 8 -9.878 10.272 22.565 1.00 42.32 N1+ ATOM 0 H LYS A 8 -7.505 13.145 18.293 1.00 0.00 H new ATOM 0 HA LYS A 8 -6.712 14.003 20.188 1.00 65.42 H new ATOM 0 HB2 LYS A 8 -5.521 11.211 20.399 1.00 4.21 H new ATOM 0 HB3 LYS A 8 -5.538 12.360 21.721 1.00 4.21 H new ATOM 0 HG2 LYS A 8 -8.148 12.435 21.200 1.00 21.33 H new ATOM 0 HG3 LYS A 8 -7.831 10.876 20.467 1.00 21.33 H new ATOM 0 HD2 LYS A 8 -7.220 9.882 22.489 1.00 11.55 H new ATOM 0 HD3 LYS A 8 -6.709 11.397 23.207 1.00 11.55 H new ATOM 0 HE2 LYS A 8 -8.756 10.759 24.295 1.00 70.03 H new ATOM 0 HE3 LYS A 8 -9.128 12.126 23.263 1.00 70.03 H new ATOM 0 HZ1 LYS A 8 -10.788 10.393 23.054 1.00 42.32 H new ATOM 0 HZ2 LYS A 8 -9.969 10.592 21.580 1.00 42.32 H new ATOM 0 HZ3 LYS A 8 -9.609 9.268 22.579 1.00 42.32 H new ATOM 145 N GLN A 9 -4.426 14.508 18.594 1.00 1.34 N ATOM 146 CA GLN A 9 -3.117 15.095 18.335 1.00 74.15 C ATOM 147 C GLN A 9 -2.066 14.010 18.123 1.00 71.13 C ATOM 148 O GLN A 9 -0.909 14.168 18.511 1.00 45.23 O ATOM 149 CB GLN A 9 -2.703 16.002 19.495 1.00 4.24 C ATOM 150 CG GLN A 9 -3.811 16.929 19.968 1.00 52.22 C ATOM 151 CD GLN A 9 -4.361 17.796 18.853 1.00 65.21 C ATOM 152 OE1 GLN A 9 -3.634 18.584 18.248 1.00 34.42 O ATOM 153 NE2 GLN A 9 -5.652 17.656 18.575 1.00 34.10 N ATOM 0 H GLN A 9 -5.132 14.724 17.890 1.00 1.34 H new ATOM 0 HA GLN A 9 -3.188 15.690 17.425 1.00 74.15 H new ATOM 0 HB2 GLN A 9 -2.377 15.383 20.331 1.00 4.24 H new ATOM 0 HB3 GLN A 9 -1.845 16.601 19.189 1.00 4.24 H new ATOM 0 HG2 GLN A 9 -4.620 16.335 20.394 1.00 52.22 H new ATOM 0 HG3 GLN A 9 -3.430 17.567 20.765 1.00 52.22 H new ATOM 0 HE21 GLN A 9 -6.218 16.991 19.102 1.00 34.10 H new ATOM 0 HE22 GLN A 9 -6.078 18.214 17.835 1.00 34.10 H new ATOM 162 N ARG A 10 -2.477 12.908 17.504 1.00 51.23 N ATOM 163 CA ARG A 10 -1.572 11.796 17.241 1.00 62.31 C ATOM 164 C ARG A 10 -1.646 11.368 15.778 1.00 14.43 C ATOM 165 O ARG A 10 -2.584 10.684 15.367 1.00 54.53 O ATOM 166 CB ARG A 10 -1.909 10.611 18.148 1.00 3.32 C ATOM 167 CG ARG A 10 -0.857 9.514 18.133 1.00 61.12 C ATOM 168 CD ARG A 10 -1.350 8.259 18.837 1.00 50.21 C ATOM 169 NE ARG A 10 -0.705 7.054 18.324 1.00 45.13 N ATOM 170 CZ ARG A 10 -0.862 5.850 18.863 1.00 71.44 C ATOM 171 NH1 ARG A 10 -1.640 5.692 19.925 1.00 32.22 N1+ ATOM 172 NH2 ARG A 10 -0.242 4.801 18.339 1.00 0.44 N ATOM 0 H ARG A 10 -3.431 12.762 17.175 1.00 51.23 H new ATOM 0 HA ARG A 10 -0.556 12.130 17.453 1.00 62.31 H new ATOM 0 HB2 ARG A 10 -2.033 10.970 19.170 1.00 3.32 H new ATOM 0 HB3 ARG A 10 -2.866 10.189 17.840 1.00 3.32 H new ATOM 0 HG2 ARG A 10 -0.594 9.275 17.103 1.00 61.12 H new ATOM 0 HG3 ARG A 10 0.051 9.872 18.619 1.00 61.12 H new ATOM 0 HD2 ARG A 10 -1.159 8.345 19.907 1.00 50.21 H new ATOM 0 HD3 ARG A 10 -2.429 8.174 18.712 1.00 50.21 H new ATOM 0 HE ARG A 10 -0.101 7.141 17.507 1.00 45.13 H new ATOM 0 HH11 ARG A 10 -2.120 6.496 20.330 1.00 32.22 H new ATOM 0 HH12 ARG A 10 -1.759 4.766 20.337 1.00 32.22 H new ATOM 0 HH21 ARG A 10 0.356 4.918 17.521 1.00 0.44 H new ATOM 0 HH22 ARG A 10 -0.363 3.877 18.754 1.00 0.44 H new ATOM 186 N CYS A 11 -0.652 11.776 14.997 1.00 61.34 N ATOM 187 CA CYS A 11 -0.604 11.436 13.580 1.00 43.11 C ATOM 188 C CYS A 11 0.556 10.488 13.287 1.00 14.45 C ATOM 189 O CYS A 11 1.691 10.734 13.694 1.00 72.23 O ATOM 190 CB CYS A 11 -0.466 12.704 12.735 1.00 52.42 C ATOM 191 SG CYS A 11 -1.909 13.813 12.818 1.00 1.12 S ATOM 0 H CYS A 11 0.132 12.343 15.321 1.00 61.34 H new ATOM 0 HA CYS A 11 -1.536 10.933 13.320 1.00 43.11 H new ATOM 0 HB2 CYS A 11 0.418 13.251 13.062 1.00 52.42 H new ATOM 0 HB3 CYS A 11 -0.299 12.419 11.696 1.00 52.42 H new ATOM 196 N VAL A 12 0.261 9.404 12.576 1.00 32.12 N ATOM 197 CA VAL A 12 1.278 8.419 12.227 1.00 73.24 C ATOM 198 C VAL A 12 1.028 7.840 10.839 1.00 73.53 C ATOM 199 O VAL A 12 -0.113 7.765 10.381 1.00 54.13 O ATOM 200 CB VAL A 12 1.321 7.270 13.251 1.00 64.11 C ATOM 201 CG1 VAL A 12 1.955 7.737 14.552 1.00 50.40 C ATOM 202 CG2 VAL A 12 -0.076 6.721 13.495 1.00 70.23 C ATOM 0 H VAL A 12 -0.674 9.186 12.231 1.00 32.12 H new ATOM 0 HA VAL A 12 2.237 8.937 12.234 1.00 73.24 H new ATOM 0 HB VAL A 12 1.935 6.467 12.844 1.00 64.11 H new ATOM 0 HG11 VAL A 12 1.977 6.911 15.263 1.00 50.40 H new ATOM 0 HG12 VAL A 12 2.973 8.077 14.359 1.00 50.40 H new ATOM 0 HG13 VAL A 12 1.371 8.558 14.967 1.00 50.40 H new ATOM 0 HG21 VAL A 12 -0.026 5.910 14.221 1.00 70.23 H new ATOM 0 HG22 VAL A 12 -0.717 7.514 13.880 1.00 70.23 H new ATOM 0 HG23 VAL A 12 -0.488 6.345 12.559 1.00 70.23 H new ATOM 212 N THR A 13 2.102 7.430 10.172 1.00 51.23 N ATOM 213 CA THR A 13 2.001 6.857 8.836 1.00 73.02 C ATOM 214 C THR A 13 2.440 5.398 8.828 1.00 34.53 C ATOM 215 O THR A 13 3.630 5.097 8.933 1.00 33.25 O ATOM 216 CB THR A 13 2.852 7.644 7.821 1.00 5.24 C ATOM 217 OG1 THR A 13 3.306 8.869 8.408 1.00 65.53 O ATOM 218 CG2 THR A 13 2.053 7.945 6.562 1.00 35.32 C ATOM 0 H THR A 13 3.053 7.484 10.536 1.00 51.23 H new ATOM 0 HA THR A 13 0.952 6.919 8.545 1.00 73.02 H new ATOM 0 HB THR A 13 3.711 7.031 7.549 1.00 5.24 H new ATOM 0 HG1 THR A 13 3.848 9.363 7.757 1.00 65.53 H new ATOM 0 HG21 THR A 13 2.675 8.501 5.861 1.00 35.32 H new ATOM 0 HG22 THR A 13 1.734 7.010 6.101 1.00 35.32 H new ATOM 0 HG23 THR A 13 1.177 8.540 6.821 1.00 35.32 H new ATOM 226 N TYR A 14 1.475 4.495 8.703 1.00 14.33 N ATOM 227 CA TYR A 14 1.763 3.066 8.683 1.00 14.33 C ATOM 228 C TYR A 14 1.758 2.529 7.254 1.00 72.55 C ATOM 229 O TYR A 14 0.766 2.651 6.536 1.00 14.40 O ATOM 230 CB TYR A 14 0.739 2.306 9.528 1.00 14.24 C ATOM 231 CG TYR A 14 1.132 2.176 10.982 1.00 53.01 C ATOM 232 CD1 TYR A 14 1.410 0.933 11.539 1.00 30.54 C ATOM 233 CD2 TYR A 14 1.227 3.296 11.799 1.00 13.14 C ATOM 234 CE1 TYR A 14 1.769 0.810 12.867 1.00 55.01 C ATOM 235 CE2 TYR A 14 1.586 3.182 13.129 1.00 30.23 C ATOM 236 CZ TYR A 14 1.856 1.937 13.658 1.00 53.44 C ATOM 237 OH TYR A 14 2.214 1.818 14.981 1.00 2.04 O ATOM 0 H TYR A 14 0.486 4.727 8.614 1.00 14.33 H new ATOM 0 HA TYR A 14 2.757 2.916 9.105 1.00 14.33 H new ATOM 0 HB2 TYR A 14 -0.222 2.816 9.464 1.00 14.24 H new ATOM 0 HB3 TYR A 14 0.600 1.310 9.107 1.00 14.24 H new ATOM 0 HD1 TYR A 14 1.344 0.048 10.923 1.00 30.54 H new ATOM 0 HD2 TYR A 14 1.017 4.272 11.388 1.00 13.14 H new ATOM 0 HE1 TYR A 14 1.981 -0.163 13.284 1.00 55.01 H new ATOM 0 HE2 TYR A 14 1.655 4.063 13.750 1.00 30.23 H new ATOM 0 HH TYR A 14 2.230 2.705 15.397 1.00 2.04 H new