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 -142:sc= 0.921 USER MOD Set 1.2: A 8 CYS SG : rot -101:sc= 0.172 USER MOD Set 1.3: A 10 CYS SG : rot -135:sc= 1.46 USER MOD Set 1.4: A 14 CYS SG : rot 168:sc= 0.721 USER MOD Set 1.5: A 20 CYS SG : rot 152:sc= 2.01 USER MOD Set 1.6: A 22 CYS SG : rot -34:sc= 0.568 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.156 USER MOD Single : A 23 THR OG1 : rot 36:sc= 1.26 USER MOD ----------------------------------------------------------------- ATOM 26 N CYS A 4 4.435 -2.646 4.788 1.00 20.22 N ATOM 27 CA CYS A 4 4.648 -3.016 3.406 1.00 10.50 C ATOM 28 C CYS A 4 6.020 -2.538 2.985 1.00 53.55 C ATOM 29 O CYS A 4 6.597 -1.646 3.607 1.00 10.30 O ATOM 30 CB CYS A 4 3.577 -2.491 2.446 1.00 60.02 C ATOM 31 SG CYS A 4 2.494 -3.803 1.847 1.00 35.43 S ATOM 0 HA CYS A 4 4.576 -4.102 3.346 1.00 10.50 H new ATOM 0 HB2 CYS A 4 2.980 -1.732 2.951 1.00 60.02 H new ATOM 0 HB3 CYS A 4 4.059 -2.005 1.598 1.00 60.02 H new ATOM 0 HG CYS A 4 2.203 -3.589 0.598 1.00 35.43 H new ATOM 36 N ASP A 5 6.486 -3.098 1.879 1.00 4.03 N ATOM 37 CA ASP A 5 7.778 -2.807 1.301 1.00 61.52 C ATOM 38 C ASP A 5 7.628 -2.769 -0.214 1.00 13.35 C ATOM 39 O ASP A 5 6.564 -3.098 -0.770 1.00 75.52 O ATOM 40 CB ASP A 5 8.765 -3.917 1.708 1.00 74.25 C ATOM 41 CG ASP A 5 8.798 -4.157 3.216 1.00 42.22 C ATOM 42 OD1 ASP A 5 9.122 -3.213 3.972 1.00 5.32 O ATOM 43 OD2 ASP A 5 8.442 -5.274 3.665 1.00 74.23 O ATOM 0 H ASP A 5 5.955 -3.788 1.347 1.00 4.03 H new ATOM 0 HA ASP A 5 8.154 -1.847 1.655 1.00 61.52 H new ATOM 0 HB2 ASP A 5 8.491 -4.843 1.203 1.00 74.25 H new ATOM 0 HB3 ASP A 5 9.765 -3.651 1.365 1.00 74.25 H new ATOM 48 N ASP A 6 8.726 -2.420 -0.880 1.00 41.12 N ATOM 49 CA ASP A 6 8.811 -2.335 -2.331 1.00 45.13 C ATOM 50 C ASP A 6 8.521 -3.691 -2.978 1.00 14.14 C ATOM 51 O ASP A 6 8.037 -3.746 -4.105 1.00 60.40 O ATOM 52 CB ASP A 6 10.195 -1.844 -2.738 1.00 11.14 C ATOM 53 CG ASP A 6 10.348 -1.926 -4.251 1.00 3.13 C ATOM 54 OD1 ASP A 6 9.717 -1.103 -4.953 1.00 44.40 O ATOM 55 OD2 ASP A 6 11.102 -2.814 -4.705 1.00 32.22 O ATOM 0 H ASP A 6 9.601 -2.183 -0.412 1.00 41.12 H new ATOM 0 HA ASP A 6 8.060 -1.627 -2.680 1.00 45.13 H new ATOM 0 HB2 ASP A 6 10.339 -0.816 -2.404 1.00 11.14 H new ATOM 0 HB3 ASP A 6 10.962 -2.447 -2.253 1.00 11.14 H new ATOM 60 N LYS A 7 8.735 -4.800 -2.259 1.00 71.04 N ATOM 61 CA LYS A 7 8.463 -6.150 -2.761 1.00 54.13 C ATOM 62 C LYS A 7 6.978 -6.304 -3.104 1.00 33.44 C ATOM 63 O LYS A 7 6.623 -7.129 -3.938 1.00 14.24 O ATOM 64 CB LYS A 7 8.900 -7.199 -1.730 1.00 24.14 C ATOM 65 CG LYS A 7 10.389 -7.123 -1.345 1.00 70.13 C ATOM 66 CD LYS A 7 11.363 -7.499 -2.472 1.00 45.32 C ATOM 67 CE LYS A 7 11.820 -6.337 -3.365 1.00 54.52 C ATOM 68 NZ LYS A 7 12.802 -5.467 -2.683 1.00 33.31 N ATOM 0 H LYS A 7 9.104 -4.784 -1.308 1.00 71.04 H new ATOM 0 HA LYS A 7 9.039 -6.308 -3.673 1.00 54.13 H new ATOM 0 HB2 LYS A 7 8.297 -7.081 -0.830 1.00 24.14 H new ATOM 0 HB3 LYS A 7 8.689 -8.192 -2.127 1.00 24.14 H new ATOM 0 HG2 LYS A 7 10.613 -6.109 -1.013 1.00 70.13 H new ATOM 0 HG3 LYS A 7 10.565 -7.783 -0.496 1.00 70.13 H new ATOM 0 HD2 LYS A 7 12.244 -7.961 -2.028 1.00 45.32 H new ATOM 0 HD3 LYS A 7 10.890 -8.253 -3.101 1.00 45.32 H new ATOM 0 HE2 LYS A 7 12.261 -6.734 -4.279 1.00 54.52 H new ATOM 0 HE3 LYS A 7 10.954 -5.744 -3.660 1.00 54.52 H new ATOM 0 HZ1 LYS A 7 13.084 -4.695 -3.321 1.00 33.31 H new ATOM 0 HZ2 LYS A 7 12.374 -5.067 -1.824 1.00 33.31 H new ATOM 0 HZ3 LYS A 7 13.640 -6.026 -2.424 1.00 33.31 H new ATOM 82 N CYS A 8 6.092 -5.524 -2.469 1.00 32.54 N ATOM 83 CA CYS A 8 4.650 -5.534 -2.721 1.00 2.02 C ATOM 84 C CYS A 8 4.280 -4.409 -3.709 1.00 64.31 C ATOM 85 O CYS A 8 3.104 -4.103 -3.916 1.00 34.33 O ATOM 86 CB CYS A 8 3.897 -5.450 -1.395 1.00 5.45 C ATOM 87 SG CYS A 8 2.086 -5.520 -1.509 1.00 34.52 S ATOM 0 H CYS A 8 6.367 -4.855 -1.750 1.00 32.54 H new ATOM 0 HA CYS A 8 4.352 -6.470 -3.194 1.00 2.02 H new ATOM 0 HB2 CYS A 8 4.234 -6.266 -0.755 1.00 5.45 H new ATOM 0 HB3 CYS A 8 4.175 -4.520 -0.899 1.00 5.45 H new ATOM 0 HG CYS A 8 1.597 -4.321 -1.393 1.00 34.52 H new ATOM 92 N GLY A 9 5.279 -3.755 -4.299 1.00 43.10 N ATOM 93 CA GLY A 9 5.159 -2.685 -5.268 1.00 44.01 C ATOM 94 C GLY A 9 4.578 -1.468 -4.599 1.00 21.10 C ATOM 95 O GLY A 9 3.822 -0.728 -5.222 1.00 44.15 O ATOM 0 H GLY A 9 6.253 -3.978 -4.095 1.00 43.10 H new ATOM 0 HA2 GLY A 9 6.136 -2.450 -5.690 1.00 44.01 H new ATOM 0 HA3 GLY A 9 4.522 -2.998 -6.095 1.00 44.01 H new ATOM 99 N CYS A 10 4.792 -1.331 -3.288 1.00 12.30 N ATOM 100 CA CYS A 10 4.265 -0.205 -2.543 1.00 54.42 C ATOM 101 C CYS A 10 5.388 0.704 -2.080 1.00 4.11 C ATOM 102 O CYS A 10 6.369 0.209 -1.532 1.00 62.31 O ATOM 103 CB CYS A 10 3.431 -0.633 -1.317 1.00 44.34 C ATOM 104 SG CYS A 10 2.511 -2.197 -1.201 1.00 3.11 S ATOM 0 H CYS A 10 5.329 -1.992 -2.727 1.00 12.30 H new ATOM 0 HA CYS A 10 3.606 0.328 -3.228 1.00 54.42 H new ATOM 0 HB2 CYS A 10 4.113 -0.618 -0.467 1.00 44.34 H new ATOM 0 HB3 CYS A 10 2.702 0.161 -1.154 1.00 44.34 H new ATOM 0 HG CYS A 10 1.329 -1.970 -0.711 1.00 3.11 H new ATOM 109 N ALA A 11 5.208 2.014 -2.267 1.00 41.51 N ATOM 110 CA ALA A 11 6.175 3.008 -1.820 1.00 73.14 C ATOM 111 C ALA A 11 6.234 2.938 -0.286 1.00 41.42 C ATOM 112 O ALA A 11 5.373 2.299 0.331 1.00 13.42 O ATOM 113 CB ALA A 11 5.725 4.391 -2.290 1.00 11.33 C ATOM 0 H ALA A 11 4.390 2.410 -2.731 1.00 41.51 H new ATOM 0 HA ALA A 11 7.165 2.817 -2.233 1.00 73.14 H new ATOM 0 HB1 ALA A 11 6.444 5.140 -1.959 1.00 11.33 H new ATOM 0 HB2 ALA A 11 5.664 4.403 -3.378 1.00 11.33 H new ATOM 0 HB3 ALA A 11 4.746 4.618 -1.869 1.00 11.33 H new ATOM 119 N VAL A 12 7.194 3.606 0.346 1.00 41.14 N ATOM 120 CA VAL A 12 7.366 3.595 1.794 1.00 63.35 C ATOM 121 C VAL A 12 7.171 5.020 2.324 1.00 15.51 C ATOM 122 O VAL A 12 7.981 5.882 1.988 1.00 51.33 O ATOM 123 CB VAL A 12 8.757 3.016 2.138 1.00 14.22 C ATOM 124 CG1 VAL A 12 9.017 2.992 3.652 1.00 71.31 C ATOM 125 CG2 VAL A 12 8.920 1.583 1.596 1.00 13.21 C ATOM 0 H VAL A 12 7.884 4.178 -0.141 1.00 41.14 H new ATOM 0 HA VAL A 12 6.624 2.958 2.275 1.00 63.35 H new ATOM 0 HB VAL A 12 9.481 3.677 1.662 1.00 14.22 H new ATOM 0 HG11 VAL A 12 10.006 2.577 3.845 1.00 71.31 H new ATOM 0 HG12 VAL A 12 8.966 4.007 4.046 1.00 71.31 H new ATOM 0 HG13 VAL A 12 8.263 2.375 4.141 1.00 71.31 H new ATOM 0 HG21 VAL A 12 9.909 1.206 1.856 1.00 13.21 H new ATOM 0 HG22 VAL A 12 8.159 0.939 2.037 1.00 13.21 H new ATOM 0 HG23 VAL A 12 8.807 1.589 0.512 1.00 13.21 H new ATOM 135 N PRO A 13 6.135 5.302 3.135 1.00 2.12 N ATOM 136 CA PRO A 13 5.095 4.380 3.588 1.00 11.44 C ATOM 137 C PRO A 13 4.066 4.156 2.467 1.00 60.13 C ATOM 138 O PRO A 13 3.913 4.996 1.574 1.00 75.21 O ATOM 139 CB PRO A 13 4.445 5.085 4.783 1.00 5.41 C ATOM 140 CG PRO A 13 4.583 6.564 4.425 1.00 51.23 C ATOM 141 CD PRO A 13 5.913 6.632 3.683 1.00 53.12 C ATOM 0 HA PRO A 13 5.491 3.400 3.856 1.00 11.44 H new ATOM 0 HB2 PRO A 13 3.401 4.795 4.904 1.00 5.41 H new ATOM 0 HB3 PRO A 13 4.953 4.847 5.718 1.00 5.41 H new ATOM 0 HG2 PRO A 13 3.757 6.904 3.800 1.00 51.23 H new ATOM 0 HG3 PRO A 13 4.588 7.193 5.315 1.00 51.23 H new ATOM 0 HD2 PRO A 13 5.880 7.380 2.891 1.00 53.12 H new ATOM 0 HD3 PRO A 13 6.721 6.916 4.356 1.00 53.12 H new ATOM 149 N CYS A 14 3.342 3.029 2.492 1.00 1.20 N ATOM 150 CA CYS A 14 2.330 2.765 1.471 1.00 61.43 C ATOM 151 C CYS A 14 1.170 3.720 1.757 1.00 75.24 C ATOM 152 O CYS A 14 0.598 3.605 2.841 1.00 11.13 O ATOM 153 CB CYS A 14 1.841 1.299 1.504 1.00 31.13 C ATOM 154 SG CYS A 14 0.465 0.831 0.394 1.00 62.04 S ATOM 0 H CYS A 14 3.438 2.299 3.197 1.00 1.20 H new ATOM 0 HA CYS A 14 2.749 2.922 0.477 1.00 61.43 H new ATOM 0 HB2 CYS A 14 2.691 0.658 1.272 1.00 31.13 H new ATOM 0 HB3 CYS A 14 1.539 1.070 2.526 1.00 31.13 H new ATOM 0 HG CYS A 14 0.356 -0.464 0.360 1.00 62.04 H new ATOM 159 N PRO A 15 0.760 4.603 0.827 1.00 50.55 N ATOM 160 CA PRO A 15 -0.359 5.510 1.067 1.00 4.31 C ATOM 161 C PRO A 15 -1.619 4.718 1.412 1.00 72.22 C ATOM 162 O PRO A 15 -2.412 5.132 2.253 1.00 21.31 O ATOM 163 CB PRO A 15 -0.530 6.322 -0.220 1.00 51.04 C ATOM 164 CG PRO A 15 0.224 5.526 -1.284 1.00 5.01 C ATOM 165 CD PRO A 15 1.335 4.856 -0.484 1.00 34.40 C ATOM 0 HA PRO A 15 -0.174 6.172 1.913 1.00 4.31 H new ATOM 0 HB2 PRO A 15 -1.582 6.434 -0.481 1.00 51.04 H new ATOM 0 HB3 PRO A 15 -0.120 7.326 -0.112 1.00 51.04 H new ATOM 0 HG2 PRO A 15 -0.419 4.794 -1.773 1.00 5.01 H new ATOM 0 HG3 PRO A 15 0.623 6.173 -2.066 1.00 5.01 H new ATOM 0 HD2 PRO A 15 1.658 3.929 -0.958 1.00 34.40 H new ATOM 0 HD3 PRO A 15 2.212 5.500 -0.412 1.00 34.40 H new ATOM 173 N GLY A 16 -1.799 3.556 0.778 1.00 75.22 N ATOM 174 CA GLY A 16 -2.937 2.678 1.001 1.00 41.22 C ATOM 175 C GLY A 16 -4.236 3.199 0.393 1.00 61.24 C ATOM 176 O GLY A 16 -5.242 2.502 0.489 1.00 2.41 O ATOM 0 H GLY A 16 -1.143 3.198 0.084 1.00 75.22 H new ATOM 0 HA2 GLY A 16 -2.716 1.697 0.581 1.00 41.22 H new ATOM 0 HA3 GLY A 16 -3.076 2.542 2.073 1.00 41.22 H new ATOM 180 N GLY A 17 -4.241 4.380 -0.225 1.00 35.44 N ATOM 181 CA GLY A 17 -5.415 4.947 -0.865 1.00 3.22 C ATOM 182 C GLY A 17 -5.543 4.348 -2.263 1.00 13.02 C ATOM 183 O GLY A 17 -4.863 3.366 -2.597 1.00 32.40 O ATOM 0 H GLY A 17 -3.415 4.974 -0.293 1.00 35.44 H new ATOM 0 HA2 GLY A 17 -6.308 4.731 -0.278 1.00 3.22 H new ATOM 0 HA3 GLY A 17 -5.327 6.032 -0.925 1.00 3.22 H new ATOM 187 N THR A 18 -6.383 4.967 -3.086 1.00 42.32 N ATOM 188 CA THR A 18 -6.691 4.604 -4.464 1.00 70.41 C ATOM 189 C THR A 18 -5.420 4.279 -5.269 1.00 32.22 C ATOM 190 O THR A 18 -5.375 3.310 -6.035 1.00 53.22 O ATOM 191 CB THR A 18 -7.462 5.788 -5.092 1.00 1.11 C ATOM 192 OG1 THR A 18 -8.226 6.499 -4.126 1.00 13.43 O ATOM 193 CG2 THR A 18 -8.407 5.320 -6.191 1.00 30.02 C ATOM 0 H THR A 18 -6.902 5.792 -2.787 1.00 42.32 H new ATOM 0 HA THR A 18 -7.298 3.699 -4.482 1.00 70.41 H new ATOM 0 HB THR A 18 -6.703 6.448 -5.511 1.00 1.11 H new ATOM 0 HG1 THR A 18 -8.697 7.240 -4.562 1.00 13.43 H new ATOM 0 HG21 THR A 18 -8.932 6.179 -6.610 1.00 30.02 H new ATOM 0 HG22 THR A 18 -7.835 4.826 -6.977 1.00 30.02 H new ATOM 0 HG23 THR A 18 -9.131 4.620 -5.774 1.00 30.02 H new ATOM 201 N GLY A 19 -4.345 5.029 -5.018 1.00 50.21 N ATOM 202 CA GLY A 19 -3.057 4.902 -5.671 1.00 74.15 C ATOM 203 C GLY A 19 -2.295 3.610 -5.398 1.00 2.41 C ATOM 204 O GLY A 19 -1.216 3.436 -5.965 1.00 33.35 O ATOM 0 H GLY A 19 -4.358 5.773 -4.321 1.00 50.21 H new ATOM 0 HA2 GLY A 19 -3.207 4.992 -6.747 1.00 74.15 H new ATOM 0 HA3 GLY A 19 -2.432 5.741 -5.365 1.00 74.15 H new ATOM 208 N CYS A 20 -2.773 2.708 -4.532 1.00 14.12 N ATOM 209 CA CYS A 20 -2.089 1.450 -4.257 1.00 1.35 C ATOM 210 C CYS A 20 -2.928 0.269 -4.729 1.00 12.22 C ATOM 211 O CYS A 20 -4.154 0.296 -4.641 1.00 43.43 O ATOM 212 CB CYS A 20 -1.803 1.270 -2.763 1.00 70.23 C ATOM 213 SG CYS A 20 -0.794 -0.229 -2.542 1.00 71.12 S ATOM 0 H CYS A 20 -3.639 2.833 -4.008 1.00 14.12 H new ATOM 0 HA CYS A 20 -1.144 1.484 -4.798 1.00 1.35 H new ATOM 0 HB2 CYS A 20 -1.278 2.141 -2.371 1.00 70.23 H new ATOM 0 HB3 CYS A 20 -2.736 1.183 -2.207 1.00 70.23 H new ATOM 0 HG CYS A 20 -0.066 -0.108 -1.472 1.00 71.12 H new ATOM 218 N ARG A 21 -2.267 -0.808 -5.168 1.00 71.43 N ATOM 219 CA ARG A 21 -2.988 -2.019 -5.607 1.00 33.34 C ATOM 220 C ARG A 21 -3.592 -2.682 -4.376 1.00 21.24 C ATOM 221 O ARG A 21 -4.628 -3.332 -4.447 1.00 71.12 O ATOM 222 CB ARG A 21 -2.066 -3.006 -6.345 1.00 54.13 C ATOM 223 CG ARG A 21 -1.616 -2.579 -7.752 1.00 2.00 C ATOM 224 CD ARG A 21 -2.751 -2.535 -8.781 1.00 12.34 C ATOM 225 NE ARG A 21 -2.208 -2.591 -10.149 1.00 24.43 N ATOM 226 CZ ARG A 21 -2.821 -3.113 -11.216 1.00 21.34 C ATOM 227 NH1 ARG A 21 -4.111 -3.402 -11.179 1.00 42.22 N ATOM 228 NH2 ARG A 21 -2.117 -3.357 -12.311 1.00 21.34 N ATOM 0 H ARG A 21 -1.251 -0.872 -5.230 1.00 71.43 H new ATOM 0 HA ARG A 21 -3.767 -1.730 -6.313 1.00 33.34 H new ATOM 0 HB2 ARG A 21 -1.178 -3.170 -5.734 1.00 54.13 H new ATOM 0 HB3 ARG A 21 -2.580 -3.964 -6.424 1.00 54.13 H new ATOM 0 HG2 ARG A 21 -1.155 -1.593 -7.692 1.00 2.00 H new ATOM 0 HG3 ARG A 21 -0.848 -3.269 -8.102 1.00 2.00 H new ATOM 0 HD2 ARG A 21 -3.430 -3.372 -8.618 1.00 12.34 H new ATOM 0 HD3 ARG A 21 -3.333 -1.622 -8.651 1.00 12.34 H new ATOM 0 HE ARG A 21 -1.279 -2.195 -10.296 1.00 24.43 H new ATOM 0 HH11 ARG A 21 -4.649 -3.227 -10.330 1.00 42.22 H new ATOM 0 HH12 ARG A 21 -4.568 -3.800 -11.999 1.00 42.22 H new ATOM 0 HH21 ARG A 21 -1.119 -3.147 -12.333 1.00 21.34 H new ATOM 0 HH22 ARG A 21 -2.573 -3.755 -13.132 1.00 21.34 H new ATOM 242 N CYS A 22 -2.913 -2.507 -3.244 1.00 11.10 N ATOM 243 CA CYS A 22 -3.290 -2.992 -1.944 1.00 2.50 C ATOM 244 C CYS A 22 -3.763 -1.758 -1.197 1.00 71.13 C ATOM 245 O CYS A 22 -2.957 -1.010 -0.623 1.00 60.44 O ATOM 246 CB CYS A 22 -2.171 -3.792 -1.273 1.00 32.00 C ATOM 247 SG CYS A 22 -0.856 -2.961 -0.315 1.00 2.32 S ATOM 0 H CYS A 22 -2.034 -1.990 -3.223 1.00 11.10 H new ATOM 0 HA CYS A 22 -4.092 -3.730 -1.975 1.00 2.50 H new ATOM 0 HB2 CYS A 22 -2.649 -4.507 -0.603 1.00 32.00 H new ATOM 0 HB3 CYS A 22 -1.678 -4.368 -2.056 1.00 32.00 H new ATOM 0 HG CYS A 22 -0.595 -1.804 -0.848 1.00 2.32 H new ATOM 252 N THR A 23 -5.038 -1.469 -1.388 1.00 1.52 N ATOM 253 CA THR A 23 -5.740 -0.366 -0.758 1.00 51.00 C ATOM 254 C THR A 23 -6.649 -0.975 0.323 1.00 73.03 C ATOM 255 O THR A 23 -6.596 -2.186 0.579 1.00 63.24 O ATOM 256 CB THR A 23 -6.446 0.493 -1.830 1.00 41.22 C ATOM 257 OG1 THR A 23 -7.020 1.652 -1.263 1.00 23.52 O ATOM 258 CG2 THR A 23 -7.545 -0.254 -2.587 1.00 22.44 C ATOM 0 H THR A 23 -5.634 -2.016 -2.009 1.00 1.52 H new ATOM 0 HA THR A 23 -5.076 0.339 -0.258 1.00 51.00 H new ATOM 0 HB THR A 23 -5.660 0.757 -2.537 1.00 41.22 H new ATOM 0 HG1 THR A 23 -6.447 1.980 -0.539 1.00 23.52 H new ATOM 0 HG21 THR A 23 -7.996 0.411 -3.323 1.00 22.44 H new ATOM 0 HG22 THR A 23 -7.115 -1.118 -3.094 1.00 22.44 H new ATOM 0 HG23 THR A 23 -8.308 -0.589 -1.884 1.00 22.44 H new