USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=9 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 180:sc= 0.154 USER MOD Set 1.2: A 8 CYS SG : rot -29:sc= 0.518 USER MOD Set 1.3: A 10 CYS SG : rot -97:sc= 0.41 USER MOD Set 1.4: A 14 CYS SG : rot 66:sc= 1.18 USER MOD Set 1.5: A 20 CYS SG : rot 180:sc= -0.0412 USER MOD Set 1.6: A 22 CYS SG : rot 59:sc= 0.499 USER MOD Single : A 7 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00484) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.0765 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.0502 USER MOD ----------------------------------------------------------------- ATOM 26 N CYS A 4 6.102 0.663 -3.589 1.00 33.14 N ATOM 27 CA CYS A 4 5.100 1.592 -3.086 1.00 13.41 C ATOM 28 C CYS A 4 5.789 2.734 -2.341 1.00 61.31 C ATOM 29 O CYS A 4 6.996 2.677 -2.116 1.00 33.42 O ATOM 30 CB CYS A 4 4.081 0.847 -2.232 1.00 55.40 C ATOM 31 SG CYS A 4 2.454 1.640 -2.060 1.00 11.42 S ATOM 0 HA CYS A 4 4.547 2.038 -3.912 1.00 13.41 H new ATOM 0 HB2 CYS A 4 3.936 -0.146 -2.658 1.00 55.40 H new ATOM 0 HB3 CYS A 4 4.503 0.708 -1.236 1.00 55.40 H new ATOM 0 HG CYS A 4 1.688 0.901 -1.313 1.00 11.42 H new ATOM 36 N ASP A 5 5.025 3.719 -1.868 1.00 51.32 N ATOM 37 CA ASP A 5 5.550 4.914 -1.198 1.00 54.12 C ATOM 38 C ASP A 5 4.777 5.217 0.081 1.00 13.22 C ATOM 39 O ASP A 5 3.707 4.634 0.304 1.00 51.21 O ATOM 40 CB ASP A 5 5.451 6.112 -2.168 1.00 72.33 C ATOM 41 CG ASP A 5 5.663 5.687 -3.626 1.00 61.24 C ATOM 42 OD1 ASP A 5 6.823 5.505 -4.053 1.00 64.01 O ATOM 43 OD2 ASP A 5 4.659 5.389 -4.313 1.00 0.04 O ATOM 0 H ASP A 5 4.008 3.711 -1.940 1.00 51.32 H new ATOM 0 HA ASP A 5 6.589 4.735 -0.923 1.00 54.12 H new ATOM 0 HB2 ASP A 5 4.473 6.582 -2.066 1.00 72.33 H new ATOM 0 HB3 ASP A 5 6.195 6.861 -1.897 1.00 72.33 H new ATOM 48 N ASP A 6 5.289 6.141 0.903 1.00 14.33 N ATOM 49 CA ASP A 6 4.643 6.529 2.168 1.00 14.22 C ATOM 50 C ASP A 6 3.356 7.301 1.899 1.00 24.44 C ATOM 51 O ASP A 6 2.424 7.233 2.703 1.00 3.33 O ATOM 52 CB ASP A 6 5.559 7.373 3.066 1.00 63.01 C ATOM 53 CG ASP A 6 6.478 6.484 3.891 1.00 30.11 C ATOM 54 OD1 ASP A 6 5.963 5.668 4.694 1.00 53.03 O ATOM 55 OD2 ASP A 6 7.704 6.549 3.652 1.00 24.01 O ATOM 0 H ASP A 6 6.158 6.640 0.714 1.00 14.33 H new ATOM 0 HA ASP A 6 4.419 5.602 2.695 1.00 14.22 H new ATOM 0 HB2 ASP A 6 6.155 8.049 2.452 1.00 63.01 H new ATOM 0 HB3 ASP A 6 4.955 7.993 3.728 1.00 63.01 H new ATOM 60 N LYS A 7 3.248 7.977 0.743 1.00 1.23 N ATOM 61 CA LYS A 7 2.047 8.731 0.365 1.00 40.12 C ATOM 62 C LYS A 7 0.832 7.802 0.313 1.00 20.22 C ATOM 63 O LYS A 7 -0.308 8.254 0.357 1.00 12.15 O ATOM 64 CB LYS A 7 2.223 9.416 -1.000 1.00 22.01 C ATOM 65 CG LYS A 7 3.260 10.550 -1.046 1.00 70.03 C ATOM 66 CD LYS A 7 2.921 11.726 -0.113 1.00 52.43 C ATOM 67 CE LYS A 7 3.441 13.082 -0.614 1.00 20.10 C ATOM 68 NZ LYS A 7 4.875 13.108 -0.982 1.00 20.31 N ATOM 0 H LYS A 7 3.992 8.014 0.046 1.00 1.23 H new ATOM 0 HA LYS A 7 1.889 9.500 1.121 1.00 40.12 H new ATOM 0 HB2 LYS A 7 2.506 8.660 -1.732 1.00 22.01 H new ATOM 0 HB3 LYS A 7 1.259 9.817 -1.312 1.00 22.01 H new ATOM 0 HG2 LYS A 7 4.237 10.150 -0.774 1.00 70.03 H new ATOM 0 HG3 LYS A 7 3.340 10.918 -2.069 1.00 70.03 H new ATOM 0 HD2 LYS A 7 1.839 11.783 0.006 1.00 52.43 H new ATOM 0 HD3 LYS A 7 3.340 11.528 0.873 1.00 52.43 H new ATOM 0 HE2 LYS A 7 2.854 13.380 -1.482 1.00 20.10 H new ATOM 0 HE3 LYS A 7 3.267 13.829 0.161 1.00 20.10 H new ATOM 0 HZ1 LYS A 7 5.141 14.070 -1.275 1.00 20.31 H new ATOM 0 HZ2 LYS A 7 5.449 12.825 -0.162 1.00 20.31 H new ATOM 0 HZ3 LYS A 7 5.044 12.448 -1.768 1.00 20.31 H new ATOM 82 N CYS A 8 1.057 6.490 0.219 1.00 1.21 N ATOM 83 CA CYS A 8 -0.002 5.507 0.191 1.00 31.53 C ATOM 84 C CYS A 8 -0.721 5.409 1.546 1.00 24.44 C ATOM 85 O CYS A 8 -1.850 4.935 1.596 1.00 5.02 O ATOM 86 CB CYS A 8 0.607 4.156 -0.152 1.00 53.50 C ATOM 87 SG CYS A 8 -0.642 2.884 -0.399 1.00 0.42 S ATOM 0 H CYS A 8 1.992 6.087 0.160 1.00 1.21 H new ATOM 0 HA CYS A 8 -0.737 5.807 -0.555 1.00 31.53 H new ATOM 0 HB2 CYS A 8 1.209 4.251 -1.056 1.00 53.50 H new ATOM 0 HB3 CYS A 8 1.280 3.850 0.649 1.00 53.50 H new ATOM 0 HG CYS A 8 -1.693 3.163 0.314 1.00 0.42 H new ATOM 92 N GLY A 9 -0.087 5.794 2.658 1.00 51.13 N ATOM 93 CA GLY A 9 -0.721 5.717 3.977 1.00 52.15 C ATOM 94 C GLY A 9 -0.505 4.345 4.606 1.00 11.23 C ATOM 95 O GLY A 9 -1.308 3.868 5.409 1.00 54.01 O ATOM 0 H GLY A 9 0.864 6.162 2.671 1.00 51.13 H new ATOM 0 HA2 GLY A 9 -0.310 6.489 4.628 1.00 52.15 H new ATOM 0 HA3 GLY A 9 -1.789 5.914 3.884 1.00 52.15 H new ATOM 99 N CYS A 10 0.525 3.644 4.148 1.00 23.45 N ATOM 100 CA CYS A 10 0.950 2.346 4.595 1.00 1.24 C ATOM 101 C CYS A 10 2.467 2.330 4.452 1.00 61.52 C ATOM 102 O CYS A 10 3.000 3.058 3.604 1.00 71.40 O ATOM 103 CB CYS A 10 0.323 1.267 3.718 1.00 33.22 C ATOM 104 SG CYS A 10 1.188 0.851 2.173 1.00 2.32 S ATOM 0 H CYS A 10 1.120 4.004 3.402 1.00 23.45 H new ATOM 0 HA CYS A 10 0.647 2.151 5.624 1.00 1.24 H new ATOM 0 HB2 CYS A 10 0.234 0.357 4.312 1.00 33.22 H new ATOM 0 HB3 CYS A 10 -0.689 1.582 3.465 1.00 33.22 H new ATOM 0 HG CYS A 10 0.645 1.497 1.184 1.00 2.32 H new ATOM 109 N ALA A 11 3.116 1.404 5.156 1.00 12.30 N ATOM 110 CA ALA A 11 4.559 1.255 5.131 1.00 42.30 C ATOM 111 C ALA A 11 5.086 1.104 3.710 1.00 33.43 C ATOM 112 O ALA A 11 4.398 0.561 2.835 1.00 53.44 O ATOM 113 CB ALA A 11 4.961 -0.024 5.889 1.00 20.32 C ATOM 0 H ALA A 11 2.645 0.733 5.763 1.00 12.30 H new ATOM 0 HA ALA A 11 4.979 2.150 5.590 1.00 42.30 H new ATOM 0 HB1 ALA A 11 6.045 -0.133 5.869 1.00 20.32 H new ATOM 0 HB2 ALA A 11 4.623 0.044 6.923 1.00 20.32 H new ATOM 0 HB3 ALA A 11 4.500 -0.889 5.413 1.00 20.32 H new ATOM 119 N VAL A 12 6.300 1.591 3.485 1.00 31.14 N ATOM 120 CA VAL A 12 6.990 1.449 2.219 1.00 63.23 C ATOM 121 C VAL A 12 7.354 -0.042 2.132 1.00 50.12 C ATOM 122 O VAL A 12 6.930 -0.648 1.141 1.00 2.31 O ATOM 123 CB VAL A 12 8.189 2.400 2.116 1.00 74.42 C ATOM 124 CG1 VAL A 12 9.090 1.984 0.944 1.00 25.55 C ATOM 125 CG2 VAL A 12 7.635 3.810 1.886 1.00 2.20 C ATOM 0 H VAL A 12 6.835 2.101 4.188 1.00 31.14 H new ATOM 0 HA VAL A 12 6.374 1.735 1.367 1.00 63.23 H new ATOM 0 HB VAL A 12 8.788 2.368 3.026 1.00 74.42 H new ATOM 0 HG11 VAL A 12 9.939 2.665 0.878 1.00 25.55 H new ATOM 0 HG12 VAL A 12 9.451 0.968 1.105 1.00 25.55 H new ATOM 0 HG13 VAL A 12 8.521 2.023 0.015 1.00 25.55 H new ATOM 0 HG21 VAL A 12 8.461 4.517 1.807 1.00 2.20 H new ATOM 0 HG22 VAL A 12 7.054 3.827 0.964 1.00 2.20 H new ATOM 0 HG23 VAL A 12 6.996 4.091 2.723 1.00 2.20 H new ATOM 135 N PRO A 13 8.051 -0.655 3.126 1.00 3.45 N ATOM 136 CA PRO A 13 8.391 -2.073 3.122 1.00 12.35 C ATOM 137 C PRO A 13 7.083 -2.854 3.197 1.00 60.12 C ATOM 138 O PRO A 13 6.515 -3.114 4.267 1.00 43.54 O ATOM 139 CB PRO A 13 9.304 -2.332 4.327 1.00 50.24 C ATOM 140 CG PRO A 13 8.962 -1.199 5.277 1.00 54.32 C ATOM 141 CD PRO A 13 8.629 -0.058 4.328 1.00 10.22 C ATOM 0 HA PRO A 13 8.923 -2.386 2.223 1.00 12.35 H new ATOM 0 HB2 PRO A 13 9.110 -3.306 4.776 1.00 50.24 H new ATOM 0 HB3 PRO A 13 10.357 -2.316 4.045 1.00 50.24 H new ATOM 0 HG2 PRO A 13 8.119 -1.450 5.920 1.00 54.32 H new ATOM 0 HG3 PRO A 13 9.799 -0.952 5.930 1.00 54.32 H new ATOM 0 HD2 PRO A 13 7.926 0.635 4.790 1.00 10.22 H new ATOM 0 HD3 PRO A 13 9.525 0.513 4.082 1.00 10.22 H new ATOM 149 N CYS A 14 6.589 -3.220 2.025 1.00 22.22 N ATOM 150 CA CYS A 14 5.361 -3.946 1.838 1.00 64.31 C ATOM 151 C CYS A 14 5.658 -5.366 1.400 1.00 1.44 C ATOM 152 O CYS A 14 6.170 -5.523 0.290 1.00 24.33 O ATOM 153 CB CYS A 14 4.549 -3.222 0.779 1.00 31.54 C ATOM 154 SG CYS A 14 3.494 -1.968 1.494 1.00 21.14 S ATOM 0 H CYS A 14 7.060 -3.006 1.146 1.00 22.22 H new ATOM 0 HA CYS A 14 4.800 -3.994 2.771 1.00 64.31 H new ATOM 0 HB2 CYS A 14 5.223 -2.762 0.056 1.00 31.54 H new ATOM 0 HB3 CYS A 14 3.939 -3.942 0.233 1.00 31.54 H new ATOM 0 HG CYS A 14 4.227 -1.025 2.008 1.00 21.14 H new ATOM 159 N PRO A 15 5.346 -6.374 2.233 1.00 21.22 N ATOM 160 CA PRO A 15 5.581 -7.753 1.851 1.00 4.41 C ATOM 161 C PRO A 15 4.684 -8.106 0.658 1.00 72.31 C ATOM 162 O PRO A 15 5.087 -8.915 -0.173 1.00 62.12 O ATOM 163 CB PRO A 15 5.342 -8.609 3.096 1.00 0.12 C ATOM 164 CG PRO A 15 4.585 -7.712 4.075 1.00 2.23 C ATOM 165 CD PRO A 15 4.737 -6.282 3.553 1.00 62.14 C ATOM 0 HA PRO A 15 6.601 -7.935 1.513 1.00 4.41 H new ATOM 0 HB2 PRO A 15 4.763 -9.500 2.853 1.00 0.12 H new ATOM 0 HB3 PRO A 15 6.285 -8.949 3.525 1.00 0.12 H new ATOM 0 HG2 PRO A 15 3.534 -7.996 4.130 1.00 2.23 H new ATOM 0 HG3 PRO A 15 4.993 -7.804 5.082 1.00 2.23 H new ATOM 0 HD2 PRO A 15 3.768 -5.787 3.497 1.00 62.14 H new ATOM 0 HD3 PRO A 15 5.359 -5.690 4.225 1.00 62.14 H new ATOM 173 N GLY A 16 3.497 -7.490 0.526 1.00 61.41 N ATOM 174 CA GLY A 16 2.595 -7.727 -0.578 1.00 33.33 C ATOM 175 C GLY A 16 1.975 -6.408 -1.011 1.00 24.03 C ATOM 176 O GLY A 16 1.903 -5.425 -0.256 1.00 30.34 O ATOM 0 H GLY A 16 3.147 -6.808 1.199 1.00 61.41 H new ATOM 0 HA2 GLY A 16 3.132 -8.180 -1.411 1.00 33.33 H new ATOM 0 HA3 GLY A 16 1.815 -8.429 -0.282 1.00 33.33 H new ATOM 180 N GLY A 17 1.560 -6.383 -2.270 1.00 25.44 N ATOM 181 CA GLY A 17 0.924 -5.248 -2.901 1.00 71.13 C ATOM 182 C GLY A 17 -0.559 -5.496 -2.737 1.00 53.22 C ATOM 183 O GLY A 17 -1.212 -4.848 -1.917 1.00 31.43 O ATOM 0 H GLY A 17 1.663 -7.182 -2.896 1.00 25.44 H new ATOM 0 HA2 GLY A 17 1.223 -4.313 -2.428 1.00 71.13 H new ATOM 0 HA3 GLY A 17 1.199 -5.175 -3.953 1.00 71.13 H new ATOM 187 N THR A 18 -1.061 -6.461 -3.500 1.00 12.31 N ATOM 188 CA THR A 18 -2.439 -6.910 -3.533 1.00 13.33 C ATOM 189 C THR A 18 -2.884 -7.353 -2.134 1.00 2.33 C ATOM 190 O THR A 18 -3.902 -6.878 -1.634 1.00 11.43 O ATOM 191 CB THR A 18 -2.516 -8.081 -4.532 1.00 3.21 C ATOM 192 OG1 THR A 18 -1.702 -7.836 -5.674 1.00 73.35 O ATOM 193 CG2 THR A 18 -3.954 -8.334 -4.963 1.00 71.22 C ATOM 0 H THR A 18 -0.474 -6.981 -4.152 1.00 12.31 H new ATOM 0 HA THR A 18 -3.104 -6.105 -3.846 1.00 13.33 H new ATOM 0 HB THR A 18 -2.141 -8.970 -4.025 1.00 3.21 H new ATOM 0 HG1 THR A 18 -1.767 -8.595 -6.291 1.00 73.35 H new ATOM 0 HG21 THR A 18 -3.982 -9.165 -5.668 1.00 71.22 H new ATOM 0 HG22 THR A 18 -4.558 -8.579 -4.089 1.00 71.22 H new ATOM 0 HG23 THR A 18 -4.353 -7.439 -5.441 1.00 71.22 H new ATOM 201 N GLY A 19 -2.056 -8.165 -1.465 1.00 41.22 N ATOM 202 CA GLY A 19 -2.286 -8.722 -0.141 1.00 14.14 C ATOM 203 C GLY A 19 -2.276 -7.729 1.018 1.00 52.22 C ATOM 204 O GLY A 19 -2.335 -8.164 2.167 1.00 31.00 O ATOM 0 H GLY A 19 -1.164 -8.462 -1.860 1.00 41.22 H new ATOM 0 HA2 GLY A 19 -3.249 -9.233 -0.147 1.00 14.14 H new ATOM 0 HA3 GLY A 19 -1.525 -9.479 0.049 1.00 14.14 H new ATOM 208 N CYS A 20 -2.103 -6.432 0.777 1.00 32.31 N ATOM 209 CA CYS A 20 -2.100 -5.365 1.777 1.00 61.41 C ATOM 210 C CYS A 20 -3.358 -4.501 1.580 1.00 42.24 C ATOM 211 O CYS A 20 -4.025 -4.666 0.558 1.00 32.33 O ATOM 212 CB CYS A 20 -0.833 -4.556 1.538 1.00 60.54 C ATOM 213 SG CYS A 20 -0.654 -3.137 2.631 1.00 64.35 S ATOM 0 H CYS A 20 -1.954 -6.078 -0.168 1.00 32.31 H new ATOM 0 HA CYS A 20 -2.113 -5.748 2.798 1.00 61.41 H new ATOM 0 HB2 CYS A 20 0.031 -5.208 1.662 1.00 60.54 H new ATOM 0 HB3 CYS A 20 -0.825 -4.209 0.505 1.00 60.54 H new ATOM 0 HG CYS A 20 0.452 -2.513 2.354 1.00 64.35 H new ATOM 218 N ARG A 21 -3.691 -3.535 2.464 1.00 1.31 N ATOM 219 CA ARG A 21 -4.885 -2.699 2.244 1.00 72.22 C ATOM 220 C ARG A 21 -4.518 -1.564 1.291 1.00 34.20 C ATOM 221 O ARG A 21 -4.753 -0.400 1.561 1.00 52.10 O ATOM 222 CB ARG A 21 -5.625 -2.288 3.538 1.00 52.31 C ATOM 223 CG ARG A 21 -4.944 -1.328 4.526 1.00 55.44 C ATOM 224 CD ARG A 21 -5.847 -1.063 5.738 1.00 53.40 C ATOM 225 NE ARG A 21 -5.122 -0.353 6.809 1.00 71.41 N ATOM 226 CZ ARG A 21 -5.302 0.909 7.232 1.00 64.02 C ATOM 227 NH1 ARG A 21 -6.163 1.732 6.649 1.00 74.22 N ATOM 228 NH2 ARG A 21 -4.603 1.362 8.264 1.00 71.01 N ATOM 0 H ARG A 21 -3.166 -3.321 3.312 1.00 1.31 H new ATOM 0 HA ARG A 21 -5.656 -3.295 1.756 1.00 72.22 H new ATOM 0 HB2 ARG A 21 -6.572 -1.836 3.243 1.00 52.31 H new ATOM 0 HB3 ARG A 21 -5.864 -3.202 4.082 1.00 52.31 H new ATOM 0 HG2 ARG A 21 -3.997 -1.753 4.858 1.00 55.44 H new ATOM 0 HG3 ARG A 21 -4.714 -0.387 4.026 1.00 55.44 H new ATOM 0 HD2 ARG A 21 -6.709 -0.473 5.428 1.00 53.40 H new ATOM 0 HD3 ARG A 21 -6.229 -2.009 6.122 1.00 53.40 H new ATOM 0 HE ARG A 21 -4.395 -0.886 7.287 1.00 71.41 H new ATOM 0 HH11 ARG A 21 -6.714 1.413 5.853 1.00 74.22 H new ATOM 0 HH12 ARG A 21 -6.274 2.684 6.997 1.00 74.22 H new ATOM 0 HH21 ARG A 21 -3.932 0.753 8.733 1.00 71.01 H new ATOM 0 HH22 ARG A 21 -4.736 2.320 8.589 1.00 71.01 H new ATOM 242 N CYS A 22 -3.751 -1.896 0.253 1.00 60.14 N ATOM 243 CA CYS A 22 -3.282 -1.000 -0.777 1.00 54.43 C ATOM 244 C CYS A 22 -4.486 -0.697 -1.667 1.00 21.41 C ATOM 245 O CYS A 22 -5.060 0.382 -1.555 1.00 24.24 O ATOM 246 CB CYS A 22 -2.078 -1.637 -1.487 1.00 45.42 C ATOM 247 SG CYS A 22 -0.395 -1.512 -0.717 1.00 42.22 S ATOM 0 H CYS A 22 -3.428 -2.853 0.110 1.00 60.14 H new ATOM 0 HA CYS A 22 -2.908 -0.048 -0.400 1.00 54.43 H new ATOM 0 HB2 CYS A 22 -2.299 -2.696 -1.619 1.00 45.42 H new ATOM 0 HB3 CYS A 22 -2.016 -1.198 -2.483 1.00 45.42 H new ATOM 0 HG CYS A 22 -0.415 -2.061 0.461 1.00 42.22 H new ATOM 252 N THR A 23 -4.892 -1.635 -2.521 1.00 21.33 N ATOM 253 CA THR A 23 -6.032 -1.461 -3.406 1.00 44.32 C ATOM 254 C THR A 23 -7.293 -1.385 -2.546 1.00 44.42 C ATOM 255 O THR A 23 -7.771 -2.400 -2.031 1.00 74.30 O ATOM 256 CB THR A 23 -6.026 -2.584 -4.453 1.00 62.01 C ATOM 257 OG1 THR A 23 -5.680 -3.843 -3.890 1.00 63.40 O ATOM 258 CG2 THR A 23 -4.938 -2.264 -5.486 1.00 20.22 C ATOM 0 H THR A 23 -4.433 -2.541 -2.615 1.00 21.33 H new ATOM 0 HA THR A 23 -5.989 -0.532 -3.974 1.00 44.32 H new ATOM 0 HB THR A 23 -7.027 -2.642 -4.880 1.00 62.01 H new ATOM 0 HG1 THR A 23 -5.690 -4.528 -4.590 1.00 63.40 H new ATOM 0 HG21 THR A 23 -4.913 -3.048 -6.243 1.00 20.22 H new ATOM 0 HG22 THR A 23 -5.157 -1.308 -5.961 1.00 20.22 H new ATOM 0 HG23 THR A 23 -3.970 -2.208 -4.989 1.00 20.22 H new