USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 112 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 4 CYS SG : rot 110:sc= -2.1 USER MOD Set 1.2: A 8 CYS SG : rot -98:sc= -0.442 USER MOD Set 1.3: A 10 CYS SG : rot 65:sc= 3.21 USER MOD Set 1.4: A 14 CYS SG : rot 127:sc= 1.12 USER MOD Set 1.5: A 20 CYS SG : rot 103:sc= 0.913 USER MOD Set 1.6: A 22 CYS SG : rot -101:sc= 0.168 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -36:sc= 0.558 USER MOD ----------------------------------------------------------------- ATOM 26 N CYS A 4 4.576 -0.284 5.196 1.00 71.13 N ATOM 27 CA CYS A 4 4.440 -0.828 3.862 1.00 32.44 C ATOM 28 C CYS A 4 5.799 -0.945 3.201 1.00 71.25 C ATOM 29 O CYS A 4 6.786 -0.365 3.659 1.00 21.21 O ATOM 30 CB CYS A 4 3.524 0.108 3.075 1.00 61.44 C ATOM 31 SG CYS A 4 2.571 -0.738 1.812 1.00 13.34 S ATOM 0 HA CYS A 4 4.010 -1.829 3.894 1.00 32.44 H new ATOM 0 HB2 CYS A 4 2.842 0.604 3.765 1.00 61.44 H new ATOM 0 HB3 CYS A 4 4.126 0.887 2.607 1.00 61.44 H new ATOM 0 HG CYS A 4 1.319 -0.767 2.160 1.00 13.34 H new ATOM 36 N ASP A 5 5.836 -1.715 2.121 1.00 13.43 N ATOM 37 CA ASP A 5 6.999 -1.978 1.304 1.00 33.32 C ATOM 38 C ASP A 5 6.489 -1.939 -0.129 1.00 42.22 C ATOM 39 O ASP A 5 5.278 -2.083 -0.374 1.00 1.11 O ATOM 40 CB ASP A 5 7.619 -3.354 1.601 1.00 21.23 C ATOM 41 CG ASP A 5 7.749 -3.672 3.091 1.00 52.51 C ATOM 42 OD1 ASP A 5 8.589 -3.062 3.789 1.00 4.13 O ATOM 43 OD2 ASP A 5 6.968 -4.515 3.597 1.00 11.53 O ATOM 0 H ASP A 5 5.005 -2.197 1.778 1.00 13.43 H new ATOM 0 HA ASP A 5 7.783 -1.247 1.499 1.00 33.32 H new ATOM 0 HB2 ASP A 5 7.010 -4.125 1.128 1.00 21.23 H new ATOM 0 HB3 ASP A 5 8.607 -3.402 1.143 1.00 21.23 H new ATOM 48 N ASP A 6 7.417 -1.764 -1.064 1.00 34.55 N ATOM 49 CA ASP A 6 7.140 -1.704 -2.492 1.00 75.54 C ATOM 50 C ASP A 6 6.530 -3.016 -2.995 1.00 24.12 C ATOM 51 O ASP A 6 5.685 -2.998 -3.893 1.00 4.42 O ATOM 52 CB ASP A 6 8.422 -1.385 -3.270 1.00 62.01 C ATOM 53 CG ASP A 6 9.266 -2.641 -3.449 1.00 60.44 C ATOM 54 OD1 ASP A 6 9.840 -3.104 -2.438 1.00 53.23 O ATOM 55 OD2 ASP A 6 9.263 -3.215 -4.559 1.00 52.34 O ATOM 0 H ASP A 6 8.407 -1.657 -0.843 1.00 34.55 H new ATOM 0 HA ASP A 6 6.415 -0.908 -2.659 1.00 75.54 H new ATOM 0 HB2 ASP A 6 8.168 -0.969 -4.245 1.00 62.01 H new ATOM 0 HB3 ASP A 6 8.997 -0.626 -2.739 1.00 62.01 H new ATOM 60 N LYS A 7 6.885 -4.148 -2.371 1.00 51.32 N ATOM 61 CA LYS A 7 6.383 -5.462 -2.763 1.00 31.20 C ATOM 62 C LYS A 7 4.863 -5.492 -2.733 1.00 23.53 C ATOM 63 O LYS A 7 4.246 -6.104 -3.602 1.00 4.43 O ATOM 64 CB LYS A 7 6.940 -6.572 -1.851 1.00 54.31 C ATOM 65 CG LYS A 7 8.443 -6.842 -2.021 1.00 3.21 C ATOM 66 CD LYS A 7 8.802 -7.771 -3.199 1.00 22.11 C ATOM 67 CE LYS A 7 9.076 -9.216 -2.739 1.00 43.21 C ATOM 68 NZ LYS A 7 10.424 -9.382 -2.146 1.00 41.03 N ATOM 0 H LYS A 7 7.529 -4.173 -1.580 1.00 51.32 H new ATOM 0 HA LYS A 7 6.724 -5.647 -3.782 1.00 31.20 H new ATOM 0 HB2 LYS A 7 6.747 -6.302 -0.813 1.00 54.31 H new ATOM 0 HB3 LYS A 7 6.394 -7.494 -2.047 1.00 54.31 H new ATOM 0 HG2 LYS A 7 8.956 -5.890 -2.157 1.00 3.21 H new ATOM 0 HG3 LYS A 7 8.826 -7.281 -1.100 1.00 3.21 H new ATOM 0 HD2 LYS A 7 7.986 -7.770 -3.922 1.00 22.11 H new ATOM 0 HD3 LYS A 7 9.682 -7.382 -3.711 1.00 22.11 H new ATOM 0 HE2 LYS A 7 8.323 -9.509 -2.007 1.00 43.21 H new ATOM 0 HE3 LYS A 7 8.972 -9.890 -3.590 1.00 43.21 H new ATOM 0 HZ1 LYS A 7 10.555 -10.372 -1.854 1.00 41.03 H new ATOM 0 HZ2 LYS A 7 11.147 -9.130 -2.850 1.00 41.03 H new ATOM 0 HZ3 LYS A 7 10.517 -8.761 -1.317 1.00 41.03 H new ATOM 82 N CYS A 8 4.244 -4.796 -1.775 1.00 4.04 N ATOM 83 CA CYS A 8 2.808 -4.751 -1.600 1.00 34.12 C ATOM 84 C CYS A 8 2.010 -3.966 -2.655 1.00 23.41 C ATOM 85 O CYS A 8 0.841 -3.695 -2.379 1.00 75.11 O ATOM 86 CB CYS A 8 2.602 -4.198 -0.195 1.00 21.24 C ATOM 87 SG CYS A 8 0.938 -4.206 0.492 1.00 20.51 S ATOM 0 H CYS A 8 4.750 -4.238 -1.087 1.00 4.04 H new ATOM 0 HA CYS A 8 2.405 -5.754 -1.737 1.00 34.12 H new ATOM 0 HB2 CYS A 8 3.243 -4.763 0.482 1.00 21.24 H new ATOM 0 HB3 CYS A 8 2.959 -3.168 -0.188 1.00 21.24 H new ATOM 0 HG CYS A 8 0.398 -3.034 0.335 1.00 20.51 H new ATOM 92 N GLY A 9 2.563 -3.547 -3.803 1.00 12.43 N ATOM 93 CA GLY A 9 1.783 -2.801 -4.799 1.00 33.23 C ATOM 94 C GLY A 9 1.334 -1.515 -4.128 1.00 12.44 C ATOM 95 O GLY A 9 0.155 -1.166 -4.006 1.00 13.21 O ATOM 0 H GLY A 9 3.536 -3.710 -4.062 1.00 12.43 H new ATOM 0 HA2 GLY A 9 2.386 -2.587 -5.681 1.00 33.23 H new ATOM 0 HA3 GLY A 9 0.924 -3.383 -5.133 1.00 33.23 H new ATOM 99 N CYS A 10 2.313 -0.905 -3.485 1.00 53.33 N ATOM 100 CA CYS A 10 2.185 0.319 -2.748 1.00 50.23 C ATOM 101 C CYS A 10 3.499 1.080 -2.865 1.00 4.41 C ATOM 102 O CYS A 10 4.552 0.464 -2.720 1.00 13.23 O ATOM 103 CB CYS A 10 1.983 -0.063 -1.281 1.00 34.53 C ATOM 104 SG CYS A 10 0.538 -1.107 -0.813 1.00 11.33 S ATOM 0 H CYS A 10 3.263 -1.276 -3.468 1.00 53.33 H new ATOM 0 HA CYS A 10 1.360 0.926 -3.119 1.00 50.23 H new ATOM 0 HB2 CYS A 10 2.883 -0.582 -0.950 1.00 34.53 H new ATOM 0 HB3 CYS A 10 1.919 0.862 -0.707 1.00 34.53 H new ATOM 0 HG CYS A 10 0.663 -2.285 -1.348 1.00 11.33 H new ATOM 109 N ALA A 11 3.436 2.386 -3.105 1.00 52.25 N ATOM 110 CA ALA A 11 4.635 3.216 -3.194 1.00 45.32 C ATOM 111 C ALA A 11 5.188 3.398 -1.767 1.00 24.20 C ATOM 112 O ALA A 11 4.646 2.806 -0.819 1.00 1.50 O ATOM 113 CB ALA A 11 4.305 4.549 -3.877 1.00 62.13 C ATOM 0 H ALA A 11 2.563 2.896 -3.242 1.00 52.25 H new ATOM 0 HA ALA A 11 5.401 2.742 -3.807 1.00 45.32 H new ATOM 0 HB1 ALA A 11 5.206 5.159 -3.938 1.00 62.13 H new ATOM 0 HB2 ALA A 11 3.927 4.359 -4.881 1.00 62.13 H new ATOM 0 HB3 ALA A 11 3.547 5.077 -3.298 1.00 62.13 H new ATOM 119 N VAL A 12 6.233 4.208 -1.593 1.00 74.15 N ATOM 120 CA VAL A 12 6.850 4.460 -0.297 1.00 22.43 C ATOM 121 C VAL A 12 6.898 5.986 -0.087 1.00 32.34 C ATOM 122 O VAL A 12 7.727 6.638 -0.710 1.00 54.51 O ATOM 123 CB VAL A 12 8.236 3.776 -0.222 1.00 73.34 C ATOM 124 CG1 VAL A 12 8.787 3.853 1.210 1.00 74.03 C ATOM 125 CG2 VAL A 12 8.175 2.288 -0.626 1.00 65.44 C ATOM 0 H VAL A 12 6.678 4.712 -2.360 1.00 74.15 H new ATOM 0 HA VAL A 12 6.269 4.027 0.517 1.00 22.43 H new ATOM 0 HB VAL A 12 8.883 4.306 -0.920 1.00 73.34 H new ATOM 0 HG11 VAL A 12 9.763 3.369 1.251 1.00 74.03 H new ATOM 0 HG12 VAL A 12 8.888 4.897 1.505 1.00 74.03 H new ATOM 0 HG13 VAL A 12 8.102 3.348 1.891 1.00 74.03 H new ATOM 0 HG21 VAL A 12 9.171 1.851 -0.558 1.00 65.44 H new ATOM 0 HG22 VAL A 12 7.499 1.757 0.044 1.00 65.44 H new ATOM 0 HG23 VAL A 12 7.811 2.204 -1.650 1.00 65.44 H new ATOM 135 N PRO A 13 6.016 6.580 0.743 1.00 32.31 N ATOM 136 CA PRO A 13 4.955 5.935 1.509 1.00 74.41 C ATOM 137 C PRO A 13 3.822 5.467 0.588 1.00 33.40 C ATOM 138 O PRO A 13 3.666 5.920 -0.548 1.00 61.12 O ATOM 139 CB PRO A 13 4.460 6.999 2.493 1.00 44.02 C ATOM 140 CG PRO A 13 4.655 8.281 1.692 1.00 45.11 C ATOM 141 CD PRO A 13 5.977 8.016 0.970 1.00 61.21 C ATOM 0 HA PRO A 13 5.313 5.045 2.026 1.00 74.41 H new ATOM 0 HB2 PRO A 13 3.417 6.845 2.771 1.00 44.02 H new ATOM 0 HB3 PRO A 13 5.039 7.002 3.417 1.00 44.02 H new ATOM 0 HG2 PRO A 13 3.837 8.452 0.992 1.00 45.11 H new ATOM 0 HG3 PRO A 13 4.712 9.158 2.336 1.00 45.11 H new ATOM 0 HD2 PRO A 13 6.026 8.563 0.029 1.00 61.21 H new ATOM 0 HD3 PRO A 13 6.825 8.341 1.573 1.00 61.21 H new ATOM 149 N CYS A 14 3.006 4.542 1.085 1.00 64.45 N ATOM 150 CA CYS A 14 1.894 3.990 0.333 1.00 32.24 C ATOM 151 C CYS A 14 0.845 5.096 0.101 1.00 70.13 C ATOM 152 O CYS A 14 0.392 5.675 1.085 1.00 62.51 O ATOM 153 CB CYS A 14 1.369 2.783 1.123 1.00 61.25 C ATOM 154 SG CYS A 14 -0.112 1.953 0.464 1.00 74.44 S ATOM 0 H CYS A 14 3.101 4.156 2.024 1.00 64.45 H new ATOM 0 HA CYS A 14 2.182 3.640 -0.658 1.00 32.24 H new ATOM 0 HB2 CYS A 14 2.170 2.047 1.190 1.00 61.25 H new ATOM 0 HB3 CYS A 14 1.151 3.111 2.139 1.00 61.25 H new ATOM 0 HG CYS A 14 0.128 0.683 0.326 1.00 74.44 H new ATOM 159 N PRO A 15 0.368 5.330 -1.141 1.00 23.01 N ATOM 160 CA PRO A 15 -0.619 6.373 -1.452 1.00 41.35 C ATOM 161 C PRO A 15 -2.023 6.105 -0.899 1.00 0.13 C ATOM 162 O PRO A 15 -2.903 6.946 -1.042 1.00 22.33 O ATOM 163 CB PRO A 15 -0.650 6.476 -2.984 1.00 21.25 C ATOM 164 CG PRO A 15 -0.192 5.099 -3.440 1.00 41.45 C ATOM 165 CD PRO A 15 0.820 4.704 -2.373 1.00 20.11 C ATOM 0 HA PRO A 15 -0.318 7.303 -0.969 1.00 41.35 H new ATOM 0 HB2 PRO A 15 -1.650 6.709 -3.351 1.00 21.25 H new ATOM 0 HB3 PRO A 15 0.013 7.261 -3.347 1.00 21.25 H new ATOM 0 HG2 PRO A 15 -1.022 4.394 -3.490 1.00 41.45 H new ATOM 0 HG3 PRO A 15 0.259 5.132 -4.432 1.00 41.45 H new ATOM 0 HD2 PRO A 15 0.870 3.621 -2.265 1.00 20.11 H new ATOM 0 HD3 PRO A 15 1.821 5.044 -2.639 1.00 20.11 H new ATOM 173 N GLY A 16 -2.267 4.915 -0.351 1.00 33.34 N ATOM 174 CA GLY A 16 -3.506 4.440 0.259 1.00 12.42 C ATOM 175 C GLY A 16 -4.777 4.347 -0.596 1.00 14.20 C ATOM 176 O GLY A 16 -5.560 3.429 -0.356 1.00 52.41 O ATOM 0 H GLY A 16 -1.541 4.199 -0.321 1.00 33.34 H new ATOM 0 HA2 GLY A 16 -3.311 3.448 0.665 1.00 12.42 H new ATOM 0 HA3 GLY A 16 -3.726 5.093 1.104 1.00 12.42 H new ATOM 180 N GLY A 17 -4.978 5.232 -1.571 1.00 53.34 N ATOM 181 CA GLY A 17 -6.133 5.273 -2.459 1.00 73.14 C ATOM 182 C GLY A 17 -6.000 4.259 -3.587 1.00 41.11 C ATOM 183 O GLY A 17 -5.324 3.245 -3.429 1.00 53.23 O ATOM 0 H GLY A 17 -4.307 5.974 -1.771 1.00 53.34 H new ATOM 0 HA2 GLY A 17 -7.040 5.070 -1.889 1.00 73.14 H new ATOM 0 HA3 GLY A 17 -6.237 6.274 -2.877 1.00 73.14 H new ATOM 187 N THR A 18 -6.605 4.547 -4.738 1.00 61.51 N ATOM 188 CA THR A 18 -6.611 3.709 -5.935 1.00 4.32 C ATOM 189 C THR A 18 -5.232 3.110 -6.272 1.00 44.54 C ATOM 190 O THR A 18 -5.155 1.955 -6.693 1.00 21.54 O ATOM 191 CB THR A 18 -7.266 4.501 -7.083 1.00 11.33 C ATOM 192 OG1 THR A 18 -7.488 3.652 -8.184 1.00 55.03 O ATOM 193 CG2 THR A 18 -6.471 5.730 -7.533 1.00 41.10 C ATOM 0 H THR A 18 -7.129 5.412 -4.867 1.00 61.51 H new ATOM 0 HA THR A 18 -7.214 2.820 -5.751 1.00 4.32 H new ATOM 0 HB THR A 18 -8.209 4.878 -6.686 1.00 11.33 H new ATOM 0 HG1 THR A 18 -7.906 4.160 -8.910 1.00 55.03 H new ATOM 0 HG21 THR A 18 -7.001 6.230 -8.344 1.00 41.10 H new ATOM 0 HG22 THR A 18 -6.359 6.418 -6.695 1.00 41.10 H new ATOM 0 HG23 THR A 18 -5.486 5.419 -7.882 1.00 41.10 H new ATOM 201 N GLY A 19 -4.129 3.830 -6.034 1.00 64.34 N ATOM 202 CA GLY A 19 -2.772 3.359 -6.294 1.00 43.14 C ATOM 203 C GLY A 19 -2.247 2.441 -5.181 1.00 60.12 C ATOM 204 O GLY A 19 -1.034 2.370 -4.962 1.00 65.12 O ATOM 0 H GLY A 19 -4.160 4.774 -5.648 1.00 64.34 H new ATOM 0 HA2 GLY A 19 -2.752 2.823 -7.243 1.00 43.14 H new ATOM 0 HA3 GLY A 19 -2.107 4.216 -6.398 1.00 43.14 H new ATOM 208 N CYS A 20 -3.127 1.753 -4.443 1.00 61.54 N ATOM 209 CA CYS A 20 -2.796 0.862 -3.350 1.00 13.43 C ATOM 210 C CYS A 20 -3.433 -0.534 -3.380 1.00 14.52 C ATOM 211 O CYS A 20 -4.586 -0.708 -2.990 1.00 43.21 O ATOM 212 CB CYS A 20 -3.280 1.534 -2.061 1.00 4.23 C ATOM 213 SG CYS A 20 -3.022 0.591 -0.561 1.00 40.35 S ATOM 0 H CYS A 20 -4.132 1.813 -4.608 1.00 61.54 H new ATOM 0 HA CYS A 20 -1.721 0.700 -3.425 1.00 13.43 H new ATOM 0 HB2 CYS A 20 -2.773 2.493 -1.959 1.00 4.23 H new ATOM 0 HB3 CYS A 20 -4.345 1.745 -2.159 1.00 4.23 H new ATOM 0 HG CYS A 20 -1.999 1.070 0.082 1.00 40.35 H new ATOM 218 N ARG A 21 -2.623 -1.572 -3.593 1.00 30.43 N ATOM 219 CA ARG A 21 -3.064 -2.975 -3.576 1.00 15.52 C ATOM 220 C ARG A 21 -3.123 -3.470 -2.114 1.00 41.34 C ATOM 221 O ARG A 21 -2.583 -4.514 -1.775 1.00 5.25 O ATOM 222 CB ARG A 21 -2.104 -3.833 -4.428 1.00 21.43 C ATOM 223 CG ARG A 21 -2.170 -3.543 -5.937 1.00 3.41 C ATOM 224 CD ARG A 21 -3.488 -4.020 -6.563 1.00 11.33 C ATOM 225 NE ARG A 21 -3.643 -5.481 -6.509 1.00 62.14 N ATOM 226 CZ ARG A 21 -3.102 -6.366 -7.358 1.00 35.12 C ATOM 227 NH1 ARG A 21 -2.363 -5.988 -8.396 1.00 74.52 N ATOM 228 NH2 ARG A 21 -3.295 -7.662 -7.181 1.00 62.50 N ATOM 0 H ARG A 21 -1.627 -1.464 -3.785 1.00 30.43 H new ATOM 0 HA ARG A 21 -4.061 -3.063 -4.008 1.00 15.52 H new ATOM 0 HB2 ARG A 21 -1.084 -3.668 -4.082 1.00 21.43 H new ATOM 0 HB3 ARG A 21 -2.331 -4.886 -4.262 1.00 21.43 H new ATOM 0 HG2 ARG A 21 -2.057 -2.472 -6.104 1.00 3.41 H new ATOM 0 HG3 ARG A 21 -1.334 -4.033 -6.436 1.00 3.41 H new ATOM 0 HD2 ARG A 21 -4.323 -3.550 -6.044 1.00 11.33 H new ATOM 0 HD3 ARG A 21 -3.533 -3.692 -7.601 1.00 11.33 H new ATOM 0 HE ARG A 21 -4.217 -5.857 -5.754 1.00 62.14 H new ATOM 0 HH11 ARG A 21 -2.192 -4.997 -8.567 1.00 74.52 H new ATOM 0 HH12 ARG A 21 -1.967 -6.689 -9.022 1.00 74.52 H new ATOM 0 HH21 ARG A 21 -3.857 -7.991 -6.396 1.00 62.50 H new ATOM 0 HH22 ARG A 21 -2.882 -8.332 -7.829 1.00 62.50 H new ATOM 242 N CYS A 22 -3.513 -2.604 -1.166 1.00 25.11 N ATOM 243 CA CYS A 22 -3.641 -2.906 0.254 1.00 14.11 C ATOM 244 C CYS A 22 -4.597 -1.906 0.894 1.00 41.33 C ATOM 245 O CYS A 22 -4.167 -1.091 1.700 1.00 52.24 O ATOM 246 CB CYS A 22 -2.260 -3.022 0.933 1.00 45.42 C ATOM 247 SG CYS A 22 -1.409 -1.673 1.864 1.00 32.02 S ATOM 0 H CYS A 22 -3.756 -1.638 -1.384 1.00 25.11 H new ATOM 0 HA CYS A 22 -4.085 -3.891 0.397 1.00 14.11 H new ATOM 0 HB2 CYS A 22 -2.339 -3.858 1.628 1.00 45.42 H new ATOM 0 HB3 CYS A 22 -1.567 -3.324 0.148 1.00 45.42 H new ATOM 0 HG CYS A 22 -0.491 -1.140 1.113 1.00 32.02 H new ATOM 252 N THR A 23 -5.846 -1.891 0.468 1.00 54.35 N ATOM 253 CA THR A 23 -6.878 -1.006 0.985 1.00 61.24 C ATOM 254 C THR A 23 -8.006 -1.834 1.626 1.00 24.21 C ATOM 255 O THR A 23 -9.141 -1.363 1.718 1.00 22.13 O ATOM 256 CB THR A 23 -7.277 0.001 -0.111 1.00 30.33 C ATOM 257 OG1 THR A 23 -8.211 0.924 0.400 1.00 71.21 O ATOM 258 CG2 THR A 23 -7.812 -0.634 -1.399 1.00 52.32 C ATOM 0 H THR A 23 -6.182 -2.511 -0.269 1.00 54.35 H new ATOM 0 HA THR A 23 -6.522 -0.384 1.806 1.00 61.24 H new ATOM 0 HB THR A 23 -6.355 0.507 -0.397 1.00 30.33 H new ATOM 0 HG1 THR A 23 -8.808 0.470 1.030 1.00 71.21 H new ATOM 0 HG21 THR A 23 -8.067 0.150 -2.112 1.00 52.32 H new ATOM 0 HG22 THR A 23 -7.049 -1.282 -1.829 1.00 52.32 H new ATOM 0 HG23 THR A 23 -8.701 -1.222 -1.173 1.00 52.32 H new