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 -65:sc= 0.537 USER MOD Set 1.2: A 8 CYS SG : rot -45:sc= 0.929 USER MOD Set 1.3: A 10 CYS SG : rot 154:sc= 1.34 USER MOD Set 1.4: A 14 CYS SG : rot -50:sc= 0 USER MOD Set 1.5: A 20 CYS SG : rot 13:sc= -0.322 USER MOD Set 1.6: A 22 CYS SG : rot 80:sc= 0.566 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.181 USER MOD Single : A 23 THR OG1 : rot -148:sc= 0.0361 USER MOD ----------------------------------------------------------------- ATOM 26 N CYS A 4 -3.999 3.073 -4.982 1.00 40.14 N ATOM 27 CA CYS A 4 -3.948 2.056 -3.951 1.00 4.04 C ATOM 28 C CYS A 4 -5.331 1.806 -3.386 1.00 32.13 C ATOM 29 O CYS A 4 -6.176 2.699 -3.330 1.00 22.23 O ATOM 30 CB CYS A 4 -3.012 2.510 -2.819 1.00 23.20 C ATOM 31 SG CYS A 4 -1.328 1.795 -2.869 1.00 41.03 S ATOM 0 HA CYS A 4 -3.572 1.133 -4.392 1.00 4.04 H new ATOM 0 HB2 CYS A 4 -2.930 3.596 -2.851 1.00 23.20 H new ATOM 0 HB3 CYS A 4 -3.471 2.253 -1.864 1.00 23.20 H new ATOM 0 HG CYS A 4 -1.397 0.510 -2.685 1.00 41.03 H new ATOM 36 N ASP A 5 -5.491 0.604 -2.853 1.00 20.24 N ATOM 37 CA ASP A 5 -6.704 0.124 -2.235 1.00 30.12 C ATOM 38 C ASP A 5 -6.284 -0.852 -1.136 1.00 23.03 C ATOM 39 O ASP A 5 -5.095 -0.971 -0.803 1.00 14.21 O ATOM 40 CB ASP A 5 -7.593 -0.542 -3.303 1.00 12.41 C ATOM 41 CG ASP A 5 -6.975 -1.770 -3.972 1.00 43.13 C ATOM 42 OD1 ASP A 5 -5.882 -2.225 -3.569 1.00 45.33 O ATOM 43 OD2 ASP A 5 -7.571 -2.269 -4.947 1.00 5.34 O ATOM 0 H ASP A 5 -4.742 -0.089 -2.842 1.00 20.24 H new ATOM 0 HA ASP A 5 -7.292 0.930 -1.796 1.00 30.12 H new ATOM 0 HB2 ASP A 5 -8.537 -0.833 -2.841 1.00 12.41 H new ATOM 0 HB3 ASP A 5 -7.828 0.194 -4.072 1.00 12.41 H new ATOM 48 N ASP A 6 -7.274 -1.535 -0.582 1.00 61.41 N ATOM 49 CA ASP A 6 -7.148 -2.535 0.469 1.00 41.34 C ATOM 50 C ASP A 6 -6.896 -3.921 -0.133 1.00 5.22 C ATOM 51 O ASP A 6 -6.627 -4.867 0.598 1.00 24.04 O ATOM 52 CB ASP A 6 -8.471 -2.590 1.245 1.00 0.40 C ATOM 53 CG ASP A 6 -8.671 -1.372 2.130 1.00 61.03 C ATOM 54 OD1 ASP A 6 -9.070 -0.304 1.606 1.00 22.34 O ATOM 55 OD2 ASP A 6 -8.429 -1.501 3.347 1.00 2.30 O ATOM 0 H ASP A 6 -8.243 -1.399 -0.870 1.00 61.41 H new ATOM 0 HA ASP A 6 -6.314 -2.265 1.117 1.00 41.34 H new ATOM 0 HB2 ASP A 6 -9.300 -2.665 0.541 1.00 0.40 H new ATOM 0 HB3 ASP A 6 -8.492 -3.490 1.859 1.00 0.40 H new ATOM 60 N LYS A 7 -7.053 -4.084 -1.451 1.00 20.54 N ATOM 61 CA LYS A 7 -6.858 -5.366 -2.143 1.00 72.31 C ATOM 62 C LYS A 7 -5.374 -5.596 -2.245 1.00 24.35 C ATOM 63 O LYS A 7 -4.893 -6.694 -1.982 1.00 64.21 O ATOM 64 CB LYS A 7 -7.475 -5.414 -3.551 1.00 42.41 C ATOM 65 CG LYS A 7 -9.005 -5.309 -3.608 1.00 14.23 C ATOM 66 CD LYS A 7 -9.707 -6.497 -2.930 1.00 42.51 C ATOM 67 CE LYS A 7 -11.211 -6.458 -3.235 1.00 61.40 C ATOM 68 NZ LYS A 7 -11.965 -7.448 -2.438 1.00 74.42 N ATOM 0 H LYS A 7 -7.322 -3.323 -2.075 1.00 20.54 H new ATOM 0 HA LYS A 7 -7.366 -6.139 -1.567 1.00 72.31 H new ATOM 0 HB2 LYS A 7 -7.051 -4.602 -4.142 1.00 42.41 H new ATOM 0 HB3 LYS A 7 -7.175 -6.347 -4.028 1.00 42.41 H new ATOM 0 HG2 LYS A 7 -9.320 -4.383 -3.126 1.00 14.23 H new ATOM 0 HG3 LYS A 7 -9.323 -5.251 -4.649 1.00 14.23 H new ATOM 0 HD2 LYS A 7 -9.279 -7.434 -3.285 1.00 42.51 H new ATOM 0 HD3 LYS A 7 -9.544 -6.460 -1.853 1.00 42.51 H new ATOM 0 HE2 LYS A 7 -11.596 -5.459 -3.030 1.00 61.40 H new ATOM 0 HE3 LYS A 7 -11.371 -6.650 -4.296 1.00 61.40 H new ATOM 0 HZ1 LYS A 7 -12.976 -7.387 -2.675 1.00 74.42 H new ATOM 0 HZ2 LYS A 7 -11.616 -8.404 -2.652 1.00 74.42 H new ATOM 0 HZ3 LYS A 7 -11.835 -7.250 -1.425 1.00 74.42 H new ATOM 82 N CYS A 8 -4.629 -4.522 -2.510 1.00 21.30 N ATOM 83 CA CYS A 8 -3.192 -4.595 -2.600 1.00 35.41 C ATOM 84 C CYS A 8 -2.569 -4.874 -1.226 1.00 11.42 C ATOM 85 O CYS A 8 -1.343 -4.895 -1.124 1.00 52.12 O ATOM 86 CB CYS A 8 -2.629 -3.328 -3.231 1.00 43.21 C ATOM 87 SG CYS A 8 -2.541 -1.859 -2.193 1.00 74.11 S ATOM 0 H CYS A 8 -5.012 -3.590 -2.665 1.00 21.30 H new ATOM 0 HA CYS A 8 -2.928 -5.430 -3.248 1.00 35.41 H new ATOM 0 HB2 CYS A 8 -1.624 -3.548 -3.591 1.00 43.21 H new ATOM 0 HB3 CYS A 8 -3.235 -3.088 -4.105 1.00 43.21 H new ATOM 0 HG CYS A 8 -3.653 -1.728 -1.532 1.00 74.11 H new ATOM 92 N GLY A 9 -3.370 -4.967 -0.155 1.00 4.43 N ATOM 93 CA GLY A 9 -2.895 -5.230 1.189 1.00 22.33 C ATOM 94 C GLY A 9 -2.339 -3.981 1.851 1.00 1.43 C ATOM 95 O GLY A 9 -1.448 -4.082 2.700 1.00 4.43 O ATOM 0 H GLY A 9 -4.383 -4.858 -0.212 1.00 4.43 H new ATOM 0 HA2 GLY A 9 -3.713 -5.626 1.791 1.00 22.33 H new ATOM 0 HA3 GLY A 9 -2.122 -5.998 1.156 1.00 22.33 H new ATOM 99 N CYS A 10 -2.729 -2.788 1.378 1.00 31.15 N ATOM 100 CA CYS A 10 -2.219 -1.578 2.006 1.00 53.14 C ATOM 101 C CYS A 10 -3.136 -1.168 3.138 1.00 3.43 C ATOM 102 O CYS A 10 -4.347 -1.177 2.963 1.00 33.24 O ATOM 103 CB CYS A 10 -2.194 -0.373 1.054 1.00 44.20 C ATOM 104 SG CYS A 10 -0.586 0.053 0.329 1.00 3.54 S ATOM 0 H CYS A 10 -3.368 -2.644 0.596 1.00 31.15 H new ATOM 0 HA CYS A 10 -1.207 -1.819 2.332 1.00 53.14 H new ATOM 0 HB2 CYS A 10 -2.894 -0.566 0.241 1.00 44.20 H new ATOM 0 HB3 CYS A 10 -2.565 0.497 1.595 1.00 44.20 H new ATOM 0 HG CYS A 10 -0.769 0.668 -0.802 1.00 3.54 H new ATOM 109 N ALA A 11 -2.541 -0.754 4.256 1.00 3.24 N ATOM 110 CA ALA A 11 -3.307 -0.240 5.370 1.00 1.03 C ATOM 111 C ALA A 11 -3.794 1.105 4.814 1.00 0.30 C ATOM 112 O ALA A 11 -3.072 1.761 4.031 1.00 5.41 O ATOM 113 CB ALA A 11 -2.436 -0.076 6.620 1.00 15.02 C ATOM 0 H ALA A 11 -1.532 -0.768 4.406 1.00 3.24 H new ATOM 0 HA ALA A 11 -4.117 -0.891 5.699 1.00 1.03 H new ATOM 0 HB1 ALA A 11 -3.043 0.312 7.438 1.00 15.02 H new ATOM 0 HB2 ALA A 11 -2.021 -1.043 6.903 1.00 15.02 H new ATOM 0 HB3 ALA A 11 -1.624 0.620 6.409 1.00 15.02 H new ATOM 119 N VAL A 12 -5.003 1.488 5.183 1.00 33.34 N ATOM 120 CA VAL A 12 -5.653 2.709 4.731 1.00 71.33 C ATOM 121 C VAL A 12 -6.066 3.594 5.919 1.00 52.32 C ATOM 122 O VAL A 12 -6.313 3.050 7.000 1.00 64.34 O ATOM 123 CB VAL A 12 -6.832 2.326 3.807 1.00 0.41 C ATOM 124 CG1 VAL A 12 -6.332 1.645 2.515 1.00 5.03 C ATOM 125 CG2 VAL A 12 -7.853 1.395 4.477 1.00 71.43 C ATOM 0 H VAL A 12 -5.579 0.943 5.825 1.00 33.34 H new ATOM 0 HA VAL A 12 -4.957 3.318 4.153 1.00 71.33 H new ATOM 0 HB VAL A 12 -7.329 3.268 3.575 1.00 0.41 H new ATOM 0 HG11 VAL A 12 -7.184 1.388 1.886 1.00 5.03 H new ATOM 0 HG12 VAL A 12 -5.675 2.327 1.975 1.00 5.03 H new ATOM 0 HG13 VAL A 12 -5.783 0.739 2.770 1.00 5.03 H new ATOM 0 HG21 VAL A 12 -8.653 1.166 3.773 1.00 71.43 H new ATOM 0 HG22 VAL A 12 -7.360 0.471 4.779 1.00 71.43 H new ATOM 0 HG23 VAL A 12 -8.272 1.886 5.355 1.00 71.43 H new ATOM 135 N PRO A 13 -6.155 4.934 5.768 1.00 35.40 N ATOM 136 CA PRO A 13 -5.890 5.708 4.559 1.00 63.20 C ATOM 137 C PRO A 13 -4.404 5.620 4.209 1.00 22.44 C ATOM 138 O PRO A 13 -3.551 5.622 5.101 1.00 21.10 O ATOM 139 CB PRO A 13 -6.334 7.137 4.875 1.00 73.41 C ATOM 140 CG PRO A 13 -6.275 7.236 6.394 1.00 44.31 C ATOM 141 CD PRO A 13 -6.549 5.809 6.858 1.00 65.13 C ATOM 0 HA PRO A 13 -6.430 5.334 3.689 1.00 63.20 H new ATOM 0 HB2 PRO A 13 -5.677 7.869 4.405 1.00 73.41 H new ATOM 0 HB3 PRO A 13 -7.341 7.329 4.505 1.00 73.41 H new ATOM 0 HG2 PRO A 13 -5.302 7.588 6.735 1.00 44.31 H new ATOM 0 HG3 PRO A 13 -7.019 7.933 6.779 1.00 44.31 H new ATOM 0 HD2 PRO A 13 -5.984 5.580 7.762 1.00 65.13 H new ATOM 0 HD3 PRO A 13 -7.604 5.676 7.099 1.00 65.13 H new ATOM 149 N CYS A 14 -4.081 5.469 2.919 1.00 4.52 N ATOM 150 CA CYS A 14 -2.690 5.354 2.490 1.00 61.22 C ATOM 151 C CYS A 14 -1.877 6.560 3.012 1.00 53.34 C ATOM 152 O CYS A 14 -2.255 7.688 2.710 1.00 64.55 O ATOM 153 CB CYS A 14 -2.579 5.127 0.967 1.00 61.12 C ATOM 154 SG CYS A 14 -2.151 3.417 0.547 1.00 41.05 S ATOM 0 H CYS A 14 -4.762 5.424 2.161 1.00 4.52 H new ATOM 0 HA CYS A 14 -2.246 4.463 2.934 1.00 61.22 H new ATOM 0 HB2 CYS A 14 -3.526 5.387 0.495 1.00 61.12 H new ATOM 0 HB3 CYS A 14 -1.824 5.798 0.557 1.00 61.12 H new ATOM 0 HG CYS A 14 -1.118 3.045 1.243 1.00 41.05 H new ATOM 159 N PRO A 15 -0.763 6.361 3.747 1.00 63.23 N ATOM 160 CA PRO A 15 0.055 7.442 4.310 1.00 31.14 C ATOM 161 C PRO A 15 0.810 8.288 3.280 1.00 12.55 C ATOM 162 O PRO A 15 1.448 9.267 3.659 1.00 54.15 O ATOM 163 CB PRO A 15 0.985 6.771 5.323 1.00 64.21 C ATOM 164 CG PRO A 15 1.162 5.389 4.718 1.00 2.32 C ATOM 165 CD PRO A 15 -0.218 5.080 4.156 1.00 32.10 C ATOM 0 HA PRO A 15 -0.592 8.183 4.779 1.00 31.14 H new ATOM 0 HB2 PRO A 15 1.934 7.299 5.419 1.00 64.21 H new ATOM 0 HB3 PRO A 15 0.542 6.728 6.318 1.00 64.21 H new ATOM 0 HG2 PRO A 15 1.925 5.384 3.939 1.00 2.32 H new ATOM 0 HG3 PRO A 15 1.466 4.657 5.466 1.00 2.32 H new ATOM 0 HD2 PRO A 15 -0.154 4.393 3.312 1.00 32.10 H new ATOM 0 HD3 PRO A 15 -0.851 4.605 4.906 1.00 32.10 H new ATOM 173 N GLY A 16 0.805 7.901 2.004 1.00 55.35 N ATOM 174 CA GLY A 16 1.434 8.654 0.931 1.00 52.52 C ATOM 175 C GLY A 16 2.876 8.345 0.587 1.00 21.22 C ATOM 176 O GLY A 16 3.213 8.453 -0.592 1.00 52.53 O ATOM 0 H GLY A 16 0.356 7.042 1.687 1.00 55.35 H new ATOM 0 HA2 GLY A 16 0.839 8.509 0.030 1.00 52.52 H new ATOM 0 HA3 GLY A 16 1.372 9.712 1.187 1.00 52.52 H new ATOM 180 N GLY A 17 3.694 7.871 1.521 1.00 43.01 N ATOM 181 CA GLY A 17 5.093 7.592 1.219 1.00 2.24 C ATOM 182 C GLY A 17 5.668 6.390 1.925 1.00 10.53 C ATOM 183 O GLY A 17 5.106 5.311 1.806 1.00 5.12 O ATOM 0 H GLY A 17 3.417 7.674 2.483 1.00 43.01 H new ATOM 0 HA2 GLY A 17 5.195 7.447 0.144 1.00 2.24 H new ATOM 0 HA3 GLY A 17 5.687 8.467 1.480 1.00 2.24 H new ATOM 187 N THR A 18 6.767 6.570 2.650 1.00 4.13 N ATOM 188 CA THR A 18 7.494 5.542 3.387 1.00 43.21 C ATOM 189 C THR A 18 6.601 4.660 4.274 1.00 54.54 C ATOM 190 O THR A 18 6.886 3.473 4.416 1.00 54.21 O ATOM 191 CB THR A 18 8.655 6.186 4.182 1.00 32.51 C ATOM 192 OG1 THR A 18 8.670 7.607 4.103 1.00 0.12 O ATOM 193 CG2 THR A 18 10.015 5.686 3.705 1.00 51.42 C ATOM 0 H THR A 18 7.199 7.489 2.744 1.00 4.13 H new ATOM 0 HA THR A 18 7.908 4.854 2.650 1.00 43.21 H new ATOM 0 HB THR A 18 8.477 5.888 5.215 1.00 32.51 H new ATOM 0 HG1 THR A 18 9.423 7.956 4.625 1.00 0.12 H new ATOM 0 HG21 THR A 18 10.803 6.162 4.289 1.00 51.42 H new ATOM 0 HG22 THR A 18 10.071 4.605 3.834 1.00 51.42 H new ATOM 0 HG23 THR A 18 10.144 5.933 2.651 1.00 51.42 H new ATOM 201 N GLY A 19 5.503 5.177 4.834 1.00 30.33 N ATOM 202 CA GLY A 19 4.616 4.370 5.669 1.00 63.20 C ATOM 203 C GLY A 19 3.771 3.410 4.828 1.00 33.42 C ATOM 204 O GLY A 19 3.075 2.537 5.352 1.00 52.25 O ATOM 0 H GLY A 19 5.210 6.148 4.723 1.00 30.33 H new ATOM 0 HA2 GLY A 19 5.208 3.802 6.387 1.00 63.20 H new ATOM 0 HA3 GLY A 19 3.961 5.025 6.244 1.00 63.20 H new ATOM 208 N CYS A 20 3.733 3.596 3.506 1.00 24.12 N ATOM 209 CA CYS A 20 2.988 2.765 2.586 1.00 31.52 C ATOM 210 C CYS A 20 3.572 1.354 2.720 1.00 74.42 C ATOM 211 O CYS A 20 4.769 1.156 2.534 1.00 73.15 O ATOM 212 CB CYS A 20 3.142 3.332 1.166 1.00 14.33 C ATOM 213 SG CYS A 20 2.173 2.500 -0.137 1.00 13.31 S ATOM 0 H CYS A 20 4.237 4.353 3.044 1.00 24.12 H new ATOM 0 HA CYS A 20 1.920 2.740 2.801 1.00 31.52 H new ATOM 0 HB2 CYS A 20 2.860 4.385 1.184 1.00 14.33 H new ATOM 0 HB3 CYS A 20 4.196 3.288 0.891 1.00 14.33 H new ATOM 0 HG CYS A 20 1.296 1.712 0.411 1.00 13.31 H new ATOM 218 N ARG A 21 2.733 0.336 2.941 1.00 3.33 N ATOM 219 CA ARG A 21 3.207 -1.043 3.108 1.00 54.34 C ATOM 220 C ARG A 21 3.822 -1.621 1.825 1.00 23.12 C ATOM 221 O ARG A 21 4.234 -2.771 1.797 1.00 54.44 O ATOM 222 CB ARG A 21 2.070 -1.945 3.634 1.00 21.11 C ATOM 223 CG ARG A 21 1.251 -1.347 4.798 1.00 25.42 C ATOM 224 CD ARG A 21 0.673 -2.394 5.759 1.00 70.23 C ATOM 225 NE ARG A 21 0.033 -3.549 5.101 1.00 2.41 N ATOM 226 CZ ARG A 21 -0.177 -4.741 5.676 1.00 41.32 C ATOM 227 NH1 ARG A 21 0.118 -4.945 6.955 1.00 22.43 N ATOM 228 NH2 ARG A 21 -0.690 -5.724 4.948 1.00 4.33 N ATOM 0 H ARG A 21 1.721 0.441 3.009 1.00 3.33 H new ATOM 0 HA ARG A 21 4.008 -1.017 3.847 1.00 54.34 H new ATOM 0 HB2 ARG A 21 1.393 -2.169 2.810 1.00 21.11 H new ATOM 0 HB3 ARG A 21 2.499 -2.892 3.960 1.00 21.11 H new ATOM 0 HG2 ARG A 21 1.886 -0.663 5.362 1.00 25.42 H new ATOM 0 HG3 ARG A 21 0.433 -0.756 4.387 1.00 25.42 H new ATOM 0 HD2 ARG A 21 1.474 -2.758 6.403 1.00 70.23 H new ATOM 0 HD3 ARG A 21 -0.059 -1.909 6.405 1.00 70.23 H new ATOM 0 HE ARG A 21 -0.273 -3.431 4.135 1.00 2.41 H new ATOM 0 HH11 ARG A 21 0.511 -4.188 7.515 1.00 22.43 H new ATOM 0 HH12 ARG A 21 -0.048 -5.859 7.377 1.00 22.43 H new ATOM 0 HH21 ARG A 21 -0.918 -5.566 3.966 1.00 4.33 H new ATOM 0 HH22 ARG A 21 -0.856 -6.638 5.370 1.00 4.33 H new ATOM 242 N CYS A 22 3.773 -0.859 0.729 1.00 3.21 N ATOM 243 CA CYS A 22 4.302 -1.244 -0.563 1.00 55.42 C ATOM 244 C CYS A 22 5.746 -0.804 -0.753 1.00 53.43 C ATOM 245 O CYS A 22 6.458 -1.396 -1.554 1.00 71.13 O ATOM 246 CB CYS A 22 3.523 -0.585 -1.697 1.00 41.43 C ATOM 247 SG CYS A 22 1.900 -1.247 -2.096 1.00 44.14 S ATOM 0 H CYS A 22 3.349 0.069 0.726 1.00 3.21 H new ATOM 0 HA CYS A 22 4.221 -2.331 -0.589 1.00 55.42 H new ATOM 0 HB2 CYS A 22 3.403 0.470 -1.452 1.00 41.43 H new ATOM 0 HB3 CYS A 22 4.136 -0.635 -2.597 1.00 41.43 H new ATOM 0 HG CYS A 22 1.026 -0.795 -1.246 1.00 44.14 H new ATOM 252 N THR A 23 6.185 0.264 -0.090 1.00 13.14 N ATOM 253 CA THR A 23 7.551 0.754 -0.238 1.00 75.41 C ATOM 254 C THR A 23 8.538 -0.045 0.629 1.00 75.24 C ATOM 255 O THR A 23 9.736 0.234 0.613 1.00 52.22 O ATOM 256 CB THR A 23 7.552 2.265 0.052 1.00 35.34 C ATOM 257 OG1 THR A 23 6.840 2.585 1.226 1.00 60.22 O ATOM 258 CG2 THR A 23 6.854 3.060 -1.060 1.00 22.01 C ATOM 0 H THR A 23 5.612 0.807 0.556 1.00 13.14 H new ATOM 0 HA THR A 23 7.902 0.603 -1.259 1.00 75.41 H new ATOM 0 HB THR A 23 8.607 2.525 0.140 1.00 35.34 H new ATOM 0 HG1 THR A 23 6.430 3.470 1.129 1.00 60.22 H new ATOM 0 HG21 THR A 23 6.876 4.122 -0.817 1.00 22.01 H new ATOM 0 HG22 THR A 23 7.370 2.893 -2.005 1.00 22.01 H new ATOM 0 HG23 THR A 23 5.819 2.730 -1.149 1.00 22.01 H new