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 -146:sc= 0.888 USER MOD Set 1.2: A 8 CYS SG : rot -18:sc= 1.64 USER MOD Set 1.3: A 10 CYS SG : rot 106:sc= 2.58 USER MOD Set 1.4: A 14 CYS SG : rot 144:sc= -0.0278 USER MOD Set 1.5: A 20 CYS SG : rot 50:sc= 0.934 USER MOD Set 1.6: A 22 CYS SG : rot 27:sc= 0.282 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 -33:sc= 0.0681 USER MOD ----------------------------------------------------------------- ATOM 26 N CYS A 4 2.754 3.157 -2.125 1.00 13.51 N ATOM 27 CA CYS A 4 3.229 2.373 -1.009 1.00 32.41 C ATOM 28 C CYS A 4 4.495 1.693 -1.475 1.00 40.13 C ATOM 29 O CYS A 4 4.456 0.785 -2.299 1.00 51.54 O ATOM 30 CB CYS A 4 2.256 1.298 -0.591 1.00 13.35 C ATOM 31 SG CYS A 4 0.709 1.864 0.165 1.00 53.44 S ATOM 0 HA CYS A 4 3.373 3.032 -0.153 1.00 32.41 H new ATOM 0 HB2 CYS A 4 2.009 0.700 -1.468 1.00 13.35 H new ATOM 0 HB3 CYS A 4 2.759 0.637 0.114 1.00 13.35 H new ATOM 0 HG CYS A 4 0.334 1.014 1.074 1.00 53.44 H new ATOM 36 N ASP A 5 5.575 2.168 -0.905 1.00 61.31 N ATOM 37 CA ASP A 5 6.940 1.771 -1.139 1.00 64.30 C ATOM 38 C ASP A 5 7.271 0.635 -0.200 1.00 63.45 C ATOM 39 O ASP A 5 6.507 0.317 0.713 1.00 1.04 O ATOM 40 CB ASP A 5 7.861 2.967 -0.852 1.00 41.32 C ATOM 41 CG ASP A 5 7.307 4.258 -1.433 1.00 14.23 C ATOM 42 OD1 ASP A 5 7.435 4.492 -2.654 1.00 41.32 O ATOM 43 OD2 ASP A 5 6.615 4.971 -0.672 1.00 51.34 O ATOM 0 H ASP A 5 5.515 2.907 -0.204 1.00 61.31 H new ATOM 0 HA ASP A 5 7.077 1.450 -2.172 1.00 64.30 H new ATOM 0 HB2 ASP A 5 7.988 3.078 0.225 1.00 41.32 H new ATOM 0 HB3 ASP A 5 8.849 2.774 -1.271 1.00 41.32 H new ATOM 48 N ASP A 6 8.472 0.103 -0.357 1.00 74.22 N ATOM 49 CA ASP A 6 9.013 -1.003 0.404 1.00 33.10 C ATOM 50 C ASP A 6 8.954 -0.724 1.906 1.00 24.00 C ATOM 51 O ASP A 6 8.536 -1.581 2.685 1.00 21.05 O ATOM 52 CB ASP A 6 10.458 -1.300 -0.047 1.00 50.15 C ATOM 53 CG ASP A 6 10.640 -1.512 -1.553 1.00 2.50 C ATOM 54 OD1 ASP A 6 10.225 -0.628 -2.340 1.00 54.45 O ATOM 55 OD2 ASP A 6 11.259 -2.524 -1.950 1.00 44.32 O ATOM 0 H ASP A 6 9.127 0.452 -1.056 1.00 74.22 H new ATOM 0 HA ASP A 6 8.400 -1.884 0.212 1.00 33.10 H new ATOM 0 HB2 ASP A 6 11.097 -0.475 0.267 1.00 50.15 H new ATOM 0 HB3 ASP A 6 10.809 -2.191 0.474 1.00 50.15 H new ATOM 60 N LYS A 7 9.302 0.496 2.316 1.00 61.04 N ATOM 61 CA LYS A 7 9.311 0.959 3.706 1.00 20.40 C ATOM 62 C LYS A 7 7.930 1.138 4.341 1.00 33.14 C ATOM 63 O LYS A 7 7.815 1.319 5.553 1.00 53.12 O ATOM 64 CB LYS A 7 10.079 2.287 3.754 1.00 74.15 C ATOM 65 CG LYS A 7 9.447 3.448 2.964 1.00 15.30 C ATOM 66 CD LYS A 7 10.361 4.674 2.806 1.00 44.55 C ATOM 67 CE LYS A 7 11.445 4.453 1.740 1.00 42.13 C ATOM 68 NZ LYS A 7 12.304 5.637 1.493 1.00 53.45 N ATOM 0 H LYS A 7 9.598 1.220 1.662 1.00 61.04 H new ATOM 0 HA LYS A 7 9.790 0.177 4.296 1.00 20.40 H new ATOM 0 HB2 LYS A 7 10.179 2.591 4.796 1.00 74.15 H new ATOM 0 HB3 LYS A 7 11.086 2.118 3.374 1.00 74.15 H new ATOM 0 HG2 LYS A 7 9.166 3.088 1.974 1.00 15.30 H new ATOM 0 HG3 LYS A 7 8.529 3.756 3.464 1.00 15.30 H new ATOM 0 HD2 LYS A 7 9.759 5.542 2.536 1.00 44.55 H new ATOM 0 HD3 LYS A 7 10.834 4.899 3.762 1.00 44.55 H new ATOM 0 HE2 LYS A 7 12.075 3.618 2.046 1.00 42.13 H new ATOM 0 HE3 LYS A 7 10.966 4.164 0.805 1.00 42.13 H new ATOM 0 HZ1 LYS A 7 13.009 5.409 0.763 1.00 53.45 H new ATOM 0 HZ2 LYS A 7 11.716 6.431 1.170 1.00 53.45 H new ATOM 0 HZ3 LYS A 7 12.791 5.902 2.373 1.00 53.45 H new ATOM 82 N CYS A 8 6.874 1.101 3.541 1.00 44.32 N ATOM 83 CA CYS A 8 5.497 1.287 3.990 1.00 24.43 C ATOM 84 C CYS A 8 4.936 0.222 4.942 1.00 0.34 C ATOM 85 O CYS A 8 4.093 0.550 5.778 1.00 32.44 O ATOM 86 CB CYS A 8 4.562 1.350 2.780 1.00 33.12 C ATOM 87 SG CYS A 8 2.856 1.645 3.307 1.00 45.31 S ATOM 0 H CYS A 8 6.950 0.937 2.537 1.00 44.32 H new ATOM 0 HA CYS A 8 5.537 2.216 4.559 1.00 24.43 H new ATOM 0 HB2 CYS A 8 4.883 2.145 2.107 1.00 33.12 H new ATOM 0 HB3 CYS A 8 4.619 0.416 2.221 1.00 33.12 H new ATOM 0 HG CYS A 8 2.735 1.356 4.569 1.00 45.31 H new ATOM 92 N GLY A 9 5.348 -1.037 4.836 1.00 41.33 N ATOM 93 CA GLY A 9 4.786 -2.088 5.675 1.00 32.31 C ATOM 94 C GLY A 9 3.506 -2.557 4.972 1.00 61.25 C ATOM 95 O GLY A 9 2.400 -2.501 5.511 1.00 15.22 O ATOM 0 H GLY A 9 6.064 -1.353 4.182 1.00 41.33 H new ATOM 0 HA2 GLY A 9 5.490 -2.912 5.792 1.00 32.31 H new ATOM 0 HA3 GLY A 9 4.566 -1.713 6.674 1.00 32.31 H new ATOM 99 N CYS A 10 3.636 -2.839 3.677 1.00 62.02 N ATOM 100 CA CYS A 10 2.651 -3.326 2.728 1.00 10.43 C ATOM 101 C CYS A 10 3.362 -4.419 1.902 1.00 24.32 C ATOM 102 O CYS A 10 4.577 -4.604 2.038 1.00 31.11 O ATOM 103 CB CYS A 10 2.217 -2.240 1.708 1.00 14.52 C ATOM 104 SG CYS A 10 1.020 -0.907 2.058 1.00 12.40 S ATOM 0 H CYS A 10 4.540 -2.715 3.221 1.00 62.02 H new ATOM 0 HA CYS A 10 1.772 -3.661 3.279 1.00 10.43 H new ATOM 0 HB2 CYS A 10 3.134 -1.745 1.387 1.00 14.52 H new ATOM 0 HB3 CYS A 10 1.825 -2.777 0.844 1.00 14.52 H new ATOM 0 HG CYS A 10 1.654 0.219 2.198 1.00 12.40 H new ATOM 109 N ALA A 11 2.638 -5.129 1.029 1.00 52.41 N ATOM 110 CA ALA A 11 3.278 -6.113 0.162 1.00 72.12 C ATOM 111 C ALA A 11 4.171 -5.307 -0.796 1.00 65.34 C ATOM 112 O ALA A 11 4.015 -4.082 -0.917 1.00 35.53 O ATOM 113 CB ALA A 11 2.242 -6.911 -0.632 1.00 74.43 C ATOM 0 H ALA A 11 1.629 -5.041 0.908 1.00 52.41 H new ATOM 0 HA ALA A 11 3.849 -6.835 0.746 1.00 72.12 H new ATOM 0 HB1 ALA A 11 2.750 -7.635 -1.268 1.00 74.43 H new ATOM 0 HB2 ALA A 11 1.580 -7.435 0.057 1.00 74.43 H new ATOM 0 HB3 ALA A 11 1.656 -6.232 -1.252 1.00 74.43 H new ATOM 119 N VAL A 12 5.084 -5.982 -1.480 1.00 25.12 N ATOM 120 CA VAL A 12 6.018 -5.388 -2.419 1.00 62.34 C ATOM 121 C VAL A 12 6.023 -6.311 -3.647 1.00 73.43 C ATOM 122 O VAL A 12 6.507 -7.436 -3.518 1.00 34.20 O ATOM 123 CB VAL A 12 7.402 -5.231 -1.746 1.00 53.10 C ATOM 124 CG1 VAL A 12 8.413 -4.573 -2.689 1.00 12.50 C ATOM 125 CG2 VAL A 12 7.328 -4.360 -0.475 1.00 12.22 C ATOM 0 H VAL A 12 5.197 -6.992 -1.392 1.00 25.12 H new ATOM 0 HA VAL A 12 5.736 -4.383 -2.732 1.00 62.34 H new ATOM 0 HB VAL A 12 7.721 -6.241 -1.489 1.00 53.10 H new ATOM 0 HG11 VAL A 12 9.374 -4.478 -2.183 1.00 12.50 H new ATOM 0 HG12 VAL A 12 8.531 -5.187 -3.582 1.00 12.50 H new ATOM 0 HG13 VAL A 12 8.054 -3.584 -2.974 1.00 12.50 H new ATOM 0 HG21 VAL A 12 8.321 -4.275 -0.034 1.00 12.22 H new ATOM 0 HG22 VAL A 12 6.961 -3.367 -0.735 1.00 12.22 H new ATOM 0 HG23 VAL A 12 6.650 -4.821 0.243 1.00 12.22 H new ATOM 135 N PRO A 13 5.449 -5.913 -4.799 1.00 33.34 N ATOM 136 CA PRO A 13 4.771 -4.643 -5.034 1.00 32.10 C ATOM 137 C PRO A 13 3.453 -4.596 -4.250 1.00 44.12 C ATOM 138 O PRO A 13 2.805 -5.623 -4.031 1.00 32.42 O ATOM 139 CB PRO A 13 4.539 -4.588 -6.544 1.00 51.23 C ATOM 140 CG PRO A 13 4.451 -6.051 -6.968 1.00 53.30 C ATOM 141 CD PRO A 13 5.368 -6.763 -5.980 1.00 15.24 C ATOM 0 HA PRO A 13 5.353 -3.785 -4.697 1.00 32.10 H new ATOM 0 HB2 PRO A 13 3.623 -4.048 -6.786 1.00 51.23 H new ATOM 0 HB3 PRO A 13 5.355 -4.075 -7.053 1.00 51.23 H new ATOM 0 HG2 PRO A 13 3.429 -6.425 -6.909 1.00 53.30 H new ATOM 0 HG3 PRO A 13 4.783 -6.192 -7.997 1.00 53.30 H new ATOM 0 HD2 PRO A 13 4.972 -7.746 -5.723 1.00 15.24 H new ATOM 0 HD3 PRO A 13 6.356 -6.920 -6.413 1.00 15.24 H new ATOM 149 N CYS A 14 3.053 -3.416 -3.769 1.00 55.31 N ATOM 150 CA CYS A 14 1.807 -3.310 -3.020 1.00 32.53 C ATOM 151 C CYS A 14 0.658 -3.394 -4.033 1.00 54.51 C ATOM 152 O CYS A 14 0.626 -2.574 -4.947 1.00 62.13 O ATOM 153 CB CYS A 14 1.763 -2.031 -2.179 1.00 43.51 C ATOM 154 SG CYS A 14 0.291 -1.917 -1.107 1.00 73.41 S ATOM 0 H CYS A 14 3.564 -2.540 -3.883 1.00 55.31 H new ATOM 0 HA CYS A 14 1.718 -4.124 -2.301 1.00 32.53 H new ATOM 0 HB2 CYS A 14 2.659 -1.982 -1.560 1.00 43.51 H new ATOM 0 HB3 CYS A 14 1.787 -1.167 -2.844 1.00 43.51 H new ATOM 0 HG CYS A 14 0.616 -1.351 0.017 1.00 73.41 H new ATOM 159 N PRO A 15 -0.327 -4.294 -3.862 1.00 63.05 N ATOM 160 CA PRO A 15 -1.428 -4.433 -4.809 1.00 14.21 C ATOM 161 C PRO A 15 -2.351 -3.219 -4.878 1.00 34.34 C ATOM 162 O PRO A 15 -3.070 -3.058 -5.857 1.00 50.33 O ATOM 163 CB PRO A 15 -2.190 -5.687 -4.371 1.00 60.24 C ATOM 164 CG PRO A 15 -1.858 -5.822 -2.888 1.00 53.14 C ATOM 165 CD PRO A 15 -0.424 -5.309 -2.828 1.00 32.52 C ATOM 0 HA PRO A 15 -1.033 -4.514 -5.821 1.00 14.21 H new ATOM 0 HB2 PRO A 15 -3.263 -5.579 -4.532 1.00 60.24 H new ATOM 0 HB3 PRO A 15 -1.871 -6.565 -4.933 1.00 60.24 H new ATOM 0 HG2 PRO A 15 -2.528 -5.229 -2.266 1.00 53.14 H new ATOM 0 HG3 PRO A 15 -1.935 -6.854 -2.546 1.00 53.14 H new ATOM 0 HD2 PRO A 15 -0.198 -4.891 -1.847 1.00 32.52 H new ATOM 0 HD3 PRO A 15 0.288 -6.115 -3.003 1.00 32.52 H new ATOM 173 N GLY A 16 -2.391 -2.372 -3.843 1.00 73.42 N ATOM 174 CA GLY A 16 -3.258 -1.196 -3.858 1.00 24.13 C ATOM 175 C GLY A 16 -4.755 -1.541 -3.864 1.00 1.11 C ATOM 176 O GLY A 16 -5.575 -0.667 -4.144 1.00 0.42 O ATOM 0 H GLY A 16 -1.837 -2.480 -2.993 1.00 73.42 H new ATOM 0 HA2 GLY A 16 -3.038 -0.581 -2.986 1.00 24.13 H new ATOM 0 HA3 GLY A 16 -3.028 -0.595 -4.738 1.00 24.13 H new ATOM 180 N GLY A 17 -5.098 -2.802 -3.583 1.00 31.23 N ATOM 181 CA GLY A 17 -6.439 -3.367 -3.522 1.00 64.22 C ATOM 182 C GLY A 17 -6.618 -4.070 -2.183 1.00 23.20 C ATOM 183 O GLY A 17 -6.009 -3.643 -1.200 1.00 71.32 O ATOM 0 H GLY A 17 -4.387 -3.504 -3.377 1.00 31.23 H new ATOM 0 HA2 GLY A 17 -7.185 -2.581 -3.637 1.00 64.22 H new ATOM 0 HA3 GLY A 17 -6.589 -4.071 -4.340 1.00 64.22 H new ATOM 187 N THR A 18 -7.405 -5.146 -2.159 1.00 12.24 N ATOM 188 CA THR A 18 -7.751 -5.982 -1.005 1.00 64.25 C ATOM 189 C THR A 18 -6.642 -6.167 0.044 1.00 14.11 C ATOM 190 O THR A 18 -6.866 -5.936 1.236 1.00 4.12 O ATOM 191 CB THR A 18 -8.264 -7.345 -1.520 1.00 25.13 C ATOM 192 OG1 THR A 18 -7.338 -7.959 -2.398 1.00 21.13 O ATOM 193 CG2 THR A 18 -9.563 -7.210 -2.307 1.00 13.53 C ATOM 0 H THR A 18 -7.853 -5.483 -3.011 1.00 12.24 H new ATOM 0 HA THR A 18 -8.528 -5.445 -0.461 1.00 64.25 H new ATOM 0 HB THR A 18 -8.414 -7.946 -0.623 1.00 25.13 H new ATOM 0 HG1 THR A 18 -7.696 -8.819 -2.702 1.00 21.13 H new ATOM 0 HG21 THR A 18 -9.885 -8.194 -2.649 1.00 13.53 H new ATOM 0 HG22 THR A 18 -10.333 -6.778 -1.667 1.00 13.53 H new ATOM 0 HG23 THR A 18 -9.401 -6.562 -3.168 1.00 13.53 H new ATOM 201 N GLY A 19 -5.435 -6.547 -0.384 1.00 52.54 N ATOM 202 CA GLY A 19 -4.310 -6.780 0.507 1.00 21.24 C ATOM 203 C GLY A 19 -3.709 -5.517 1.123 1.00 63.20 C ATOM 204 O GLY A 19 -2.890 -5.606 2.041 1.00 44.55 O ATOM 0 H GLY A 19 -5.216 -6.701 -1.368 1.00 52.54 H new ATOM 0 HA2 GLY A 19 -4.632 -7.442 1.311 1.00 21.24 H new ATOM 0 HA3 GLY A 19 -3.530 -7.305 -0.045 1.00 21.24 H new ATOM 208 N CYS A 20 -4.005 -4.326 0.595 1.00 4.24 N ATOM 209 CA CYS A 20 -3.452 -3.105 1.142 1.00 14.05 C ATOM 210 C CYS A 20 -4.150 -2.758 2.451 1.00 25.11 C ATOM 211 O CYS A 20 -5.206 -2.138 2.439 1.00 71.32 O ATOM 212 CB CYS A 20 -3.494 -1.933 0.172 1.00 54.13 C ATOM 213 SG CYS A 20 -2.509 -0.550 0.824 1.00 44.23 S ATOM 0 H CYS A 20 -4.622 -4.192 -0.206 1.00 4.24 H new ATOM 0 HA CYS A 20 -2.395 -3.293 1.332 1.00 14.05 H new ATOM 0 HB2 CYS A 20 -3.106 -2.240 -0.799 1.00 54.13 H new ATOM 0 HB3 CYS A 20 -4.525 -1.615 0.018 1.00 54.13 H new ATOM 0 HG CYS A 20 -1.333 -0.981 1.172 1.00 44.23 H new ATOM 218 N ARG A 21 -3.497 -3.026 3.586 1.00 71.43 N ATOM 219 CA ARG A 21 -4.113 -2.722 4.892 1.00 13.20 C ATOM 220 C ARG A 21 -4.488 -1.230 5.030 1.00 3.35 C ATOM 221 O ARG A 21 -5.472 -0.881 5.672 1.00 60.25 O ATOM 222 CB ARG A 21 -3.233 -3.253 6.038 1.00 4.31 C ATOM 223 CG ARG A 21 -3.182 -4.796 6.037 1.00 60.43 C ATOM 224 CD ARG A 21 -2.164 -5.395 7.017 1.00 44.24 C ATOM 225 NE ARG A 21 -2.470 -5.115 8.432 1.00 51.03 N ATOM 226 CZ ARG A 21 -2.549 -6.007 9.432 1.00 30.11 C ATOM 227 NH1 ARG A 21 -2.525 -7.317 9.200 1.00 51.03 N ATOM 228 NH2 ARG A 21 -2.633 -5.581 10.686 1.00 5.34 N ATOM 0 H ARG A 21 -2.567 -3.442 3.634 1.00 71.43 H new ATOM 0 HA ARG A 21 -5.064 -3.251 4.957 1.00 13.20 H new ATOM 0 HB2 ARG A 21 -2.224 -2.854 5.939 1.00 4.31 H new ATOM 0 HB3 ARG A 21 -3.623 -2.900 6.993 1.00 4.31 H new ATOM 0 HG2 ARG A 21 -4.172 -5.181 6.280 1.00 60.43 H new ATOM 0 HG3 ARG A 21 -2.945 -5.139 5.030 1.00 60.43 H new ATOM 0 HD2 ARG A 21 -2.122 -6.474 6.870 1.00 44.24 H new ATOM 0 HD3 ARG A 21 -1.174 -5.003 6.784 1.00 44.24 H new ATOM 0 HE ARG A 21 -2.640 -4.140 8.677 1.00 51.03 H new ATOM 0 HH11 ARG A 21 -2.445 -7.664 8.244 1.00 51.03 H new ATOM 0 HH12 ARG A 21 -2.587 -7.974 9.978 1.00 51.03 H new ATOM 0 HH21 ARG A 21 -2.637 -4.581 10.886 1.00 5.34 H new ATOM 0 HH22 ARG A 21 -2.693 -6.254 11.450 1.00 5.34 H new ATOM 242 N CYS A 22 -3.714 -0.344 4.400 1.00 50.11 N ATOM 243 CA CYS A 22 -3.889 1.109 4.366 1.00 44.31 C ATOM 244 C CYS A 22 -4.415 1.454 2.969 1.00 20.40 C ATOM 245 O CYS A 22 -3.631 1.941 2.150 1.00 1.31 O ATOM 246 CB CYS A 22 -2.532 1.806 4.598 1.00 21.54 C ATOM 247 SG CYS A 22 -1.159 1.040 3.691 1.00 53.24 S ATOM 0 H CYS A 22 -2.897 -0.641 3.866 1.00 50.11 H new ATOM 0 HA CYS A 22 -4.578 1.441 5.142 1.00 44.31 H new ATOM 0 HB2 CYS A 22 -2.614 2.852 4.301 1.00 21.54 H new ATOM 0 HB3 CYS A 22 -2.304 1.794 5.664 1.00 21.54 H new ATOM 0 HG CYS A 22 -1.618 0.444 2.631 1.00 53.24 H new ATOM 252 N THR A 23 -5.685 1.191 2.660 1.00 42.24 N ATOM 253 CA THR A 23 -6.219 1.476 1.325 1.00 43.11 C ATOM 254 C THR A 23 -7.029 2.769 1.215 1.00 40.31 C ATOM 255 O THR A 23 -7.243 3.207 0.088 1.00 33.44 O ATOM 256 CB THR A 23 -6.939 0.227 0.785 1.00 31.52 C ATOM 257 OG1 THR A 23 -7.099 0.273 -0.621 1.00 34.23 O ATOM 258 CG2 THR A 23 -8.255 -0.083 1.494 1.00 3.13 C ATOM 0 H THR A 23 -6.359 0.785 3.309 1.00 42.24 H new ATOM 0 HA THR A 23 -5.373 1.691 0.672 1.00 43.11 H new ATOM 0 HB THR A 23 -6.278 -0.608 1.017 1.00 31.52 H new ATOM 0 HG1 THR A 23 -7.219 1.203 -0.906 1.00 34.23 H new ATOM 0 HG21 THR A 23 -8.702 -0.976 1.057 1.00 3.13 H new ATOM 0 HG22 THR A 23 -8.066 -0.253 2.554 1.00 3.13 H new ATOM 0 HG23 THR A 23 -8.938 0.758 1.378 1.00 3.13 H new