USER MOD reduce.3.24.130724 H: found=0, std=0, add=110, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 105 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 3 CYS SG : rot 150:sc= 0 USER MOD Set 1.2: A 7 CYS SG : rot -22:sc= 0.0479 USER MOD Set 1.3: A 9 CYS SG : rot 180:sc= 0.0679 USER MOD Set 1.4: A 13 CYS SG : rot 62:sc= -0.655 USER MOD Set 1.5: A 19 CYS SG : rot -1:sc= -3.7! USER MOD Single : A 6 LYS NZ :NH3+ -170:sc=-0.000959 (180deg=-0.134) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.00462 USER MOD Single : A 21 CYS SG : rot 29:sc= 0.24 USER MOD ----------------------------------------------------------------- ATOM 17 N CYS A 3 -1.327 -4.156 -3.973 1.00 30.11 N ATOM 18 CA CYS A 3 -1.360 -4.340 -2.563 1.00 61.21 C ATOM 19 C CYS A 3 -2.431 -3.434 -1.960 1.00 43.52 C ATOM 20 O CYS A 3 -2.752 -2.398 -2.522 1.00 74.35 O ATOM 21 CB CYS A 3 -0.056 -3.893 -1.976 1.00 41.10 C ATOM 22 SG CYS A 3 1.446 -4.552 -2.690 1.00 31.40 S ATOM 0 HA CYS A 3 -1.558 -5.391 -2.352 1.00 61.21 H new ATOM 0 HB2 CYS A 3 -0.012 -2.806 -2.046 1.00 41.10 H new ATOM 0 HB3 CYS A 3 -0.062 -4.144 -0.915 1.00 41.10 H new ATOM 0 HG CYS A 3 2.403 -3.680 -2.569 1.00 31.40 H new ATOM 27 N ASP A 4 -2.903 -3.806 -0.799 1.00 75.51 N ATOM 28 CA ASP A 4 -3.866 -3.031 -0.020 1.00 30.12 C ATOM 29 C ASP A 4 -3.451 -3.138 1.429 1.00 71.20 C ATOM 30 O ASP A 4 -2.288 -3.523 1.726 1.00 43.20 O ATOM 31 CB ASP A 4 -5.321 -3.566 -0.159 1.00 22.43 C ATOM 32 CG ASP A 4 -5.934 -3.402 -1.530 1.00 74.32 C ATOM 33 OD1 ASP A 4 -6.324 -2.271 -1.887 1.00 41.25 O ATOM 34 OD2 ASP A 4 -6.089 -4.415 -2.257 1.00 64.14 O ATOM 0 H ASP A 4 -2.628 -4.678 -0.347 1.00 75.51 H new ATOM 0 HA ASP A 4 -3.865 -2.004 -0.386 1.00 30.12 H new ATOM 0 HB2 ASP A 4 -5.329 -4.624 0.102 1.00 22.43 H new ATOM 0 HB3 ASP A 4 -5.951 -3.054 0.568 1.00 22.43 H new ATOM 39 N ASP A 5 -4.386 -2.873 2.338 1.00 4.41 N ATOM 40 CA ASP A 5 -4.141 -2.917 3.789 1.00 41.21 C ATOM 41 C ASP A 5 -3.985 -4.352 4.266 1.00 74.04 C ATOM 42 O ASP A 5 -3.611 -4.604 5.399 1.00 33.14 O ATOM 43 CB ASP A 5 -5.287 -2.253 4.563 1.00 20.31 C ATOM 44 CG ASP A 5 -6.578 -3.021 4.468 1.00 5.32 C ATOM 45 OD1 ASP A 5 -7.199 -3.019 3.386 1.00 13.43 O ATOM 46 OD2 ASP A 5 -6.990 -3.646 5.465 1.00 55.55 O ATOM 0 H ASP A 5 -5.343 -2.619 2.094 1.00 4.41 H new ATOM 0 HA ASP A 5 -3.218 -2.369 3.979 1.00 41.21 H new ATOM 0 HB2 ASP A 5 -5.003 -2.157 5.611 1.00 20.31 H new ATOM 0 HB3 ASP A 5 -5.441 -1.244 4.180 1.00 20.31 H new ATOM 51 N LYS A 6 -4.290 -5.288 3.395 1.00 1.03 N ATOM 52 CA LYS A 6 -4.123 -6.690 3.697 1.00 5.33 C ATOM 53 C LYS A 6 -2.641 -7.044 3.644 1.00 15.43 C ATOM 54 O LYS A 6 -2.177 -7.945 4.342 1.00 31.33 O ATOM 55 CB LYS A 6 -4.891 -7.556 2.686 1.00 14.42 C ATOM 56 CG LYS A 6 -6.402 -7.329 2.644 1.00 45.41 C ATOM 57 CD LYS A 6 -7.093 -7.726 3.950 1.00 30.22 C ATOM 58 CE LYS A 6 -6.989 -9.226 4.235 1.00 22.42 C ATOM 59 NZ LYS A 6 -7.626 -10.053 3.179 1.00 70.12 N ATOM 0 H LYS A 6 -4.659 -5.099 2.463 1.00 1.03 H new ATOM 0 HA LYS A 6 -4.517 -6.884 4.694 1.00 5.33 H new ATOM 0 HB2 LYS A 6 -4.485 -7.370 1.692 1.00 14.42 H new ATOM 0 HB3 LYS A 6 -4.704 -8.605 2.916 1.00 14.42 H new ATOM 0 HG2 LYS A 6 -6.602 -6.278 2.436 1.00 45.41 H new ATOM 0 HG3 LYS A 6 -6.829 -7.903 1.822 1.00 45.41 H new ATOM 0 HD2 LYS A 6 -6.648 -7.171 4.776 1.00 30.22 H new ATOM 0 HD3 LYS A 6 -8.144 -7.440 3.903 1.00 30.22 H new ATOM 0 HE2 LYS A 6 -5.939 -9.503 4.324 1.00 22.42 H new ATOM 0 HE3 LYS A 6 -7.459 -9.443 5.194 1.00 22.42 H new ATOM 0 HZ1 LYS A 6 -7.679 -11.042 3.497 1.00 70.12 H new ATOM 0 HZ2 LYS A 6 -8.585 -9.698 2.991 1.00 70.12 H new ATOM 0 HZ3 LYS A 6 -7.060 -10.000 2.308 1.00 70.12 H new ATOM 73 N CYS A 7 -1.893 -6.300 2.845 1.00 24.01 N ATOM 74 CA CYS A 7 -0.506 -6.606 2.642 1.00 74.01 C ATOM 75 C CYS A 7 0.386 -6.052 3.746 1.00 51.53 C ATOM 76 O CYS A 7 1.324 -6.716 4.184 1.00 63.51 O ATOM 77 CB CYS A 7 0.005 -6.107 1.282 1.00 12.31 C ATOM 78 SG CYS A 7 1.681 -6.644 1.004 1.00 43.43 S ATOM 0 H CYS A 7 -2.231 -5.485 2.333 1.00 24.01 H new ATOM 0 HA CYS A 7 -0.447 -7.694 2.665 1.00 74.01 H new ATOM 0 HB2 CYS A 7 -0.639 -6.481 0.486 1.00 12.31 H new ATOM 0 HB3 CYS A 7 -0.044 -5.019 1.246 1.00 12.31 H new ATOM 0 HG CYS A 7 2.243 -6.918 2.143 1.00 43.43 H new ATOM 83 N GLY A 8 0.075 -4.877 4.229 1.00 20.31 N ATOM 84 CA GLY A 8 0.995 -4.220 5.134 1.00 3.11 C ATOM 85 C GLY A 8 1.846 -3.233 4.363 1.00 4.10 C ATOM 86 O GLY A 8 2.983 -2.940 4.709 1.00 62.33 O ATOM 0 H GLY A 8 -0.782 -4.363 4.022 1.00 20.31 H new ATOM 0 HA2 GLY A 8 0.443 -3.704 5.919 1.00 3.11 H new ATOM 0 HA3 GLY A 8 1.630 -4.959 5.623 1.00 3.11 H new ATOM 90 N CYS A 9 1.282 -2.757 3.291 1.00 10.20 N ATOM 91 CA CYS A 9 1.871 -1.766 2.450 1.00 62.34 C ATOM 92 C CYS A 9 1.001 -0.544 2.527 1.00 33.14 C ATOM 93 O CYS A 9 -0.007 -0.554 3.231 1.00 72.24 O ATOM 94 CB CYS A 9 1.896 -2.253 1.014 1.00 65.25 C ATOM 95 SG CYS A 9 3.481 -2.808 0.366 1.00 72.22 S ATOM 0 H CYS A 9 0.364 -3.063 2.970 1.00 10.20 H new ATOM 0 HA CYS A 9 2.891 -1.555 2.770 1.00 62.34 H new ATOM 0 HB2 CYS A 9 1.186 -3.075 0.923 1.00 65.25 H new ATOM 0 HB3 CYS A 9 1.533 -1.447 0.377 1.00 65.25 H new ATOM 0 HG CYS A 9 3.335 -3.193 -0.867 1.00 72.22 H new ATOM 100 N ALA A 10 1.367 0.473 1.789 1.00 24.53 N ATOM 101 CA ALA A 10 0.601 1.691 1.727 1.00 44.25 C ATOM 102 C ALA A 10 -0.740 1.421 1.053 1.00 22.13 C ATOM 103 O ALA A 10 -0.865 0.459 0.269 1.00 62.12 O ATOM 104 CB ALA A 10 1.384 2.713 0.948 1.00 30.04 C ATOM 0 H ALA A 10 2.208 0.479 1.212 1.00 24.53 H new ATOM 0 HA ALA A 10 0.411 2.068 2.732 1.00 44.25 H new ATOM 0 HB1 ALA A 10 0.816 3.642 0.893 1.00 30.04 H new ATOM 0 HB2 ALA A 10 2.336 2.899 1.446 1.00 30.04 H new ATOM 0 HB3 ALA A 10 1.568 2.340 -0.059 1.00 30.04 H new ATOM 110 N VAL A 11 -1.726 2.236 1.357 1.00 3.41 N ATOM 111 CA VAL A 11 -3.059 2.084 0.813 1.00 71.21 C ATOM 112 C VAL A 11 -3.524 3.434 0.278 1.00 14.32 C ATOM 113 O VAL A 11 -3.825 4.330 1.067 1.00 34.34 O ATOM 114 CB VAL A 11 -4.076 1.630 1.900 1.00 41.21 C ATOM 115 CG1 VAL A 11 -5.440 1.336 1.285 1.00 23.45 C ATOM 116 CG2 VAL A 11 -3.562 0.434 2.673 1.00 45.21 C ATOM 0 H VAL A 11 -1.626 3.028 1.992 1.00 3.41 H new ATOM 0 HA VAL A 11 -3.018 1.327 0.030 1.00 71.21 H new ATOM 0 HB VAL A 11 -4.193 2.453 2.604 1.00 41.21 H new ATOM 0 HG11 VAL A 11 -6.131 1.021 2.067 1.00 23.45 H new ATOM 0 HG12 VAL A 11 -5.823 2.235 0.803 1.00 23.45 H new ATOM 0 HG13 VAL A 11 -5.342 0.541 0.545 1.00 23.45 H new ATOM 0 HG21 VAL A 11 -4.297 0.143 3.424 1.00 45.21 H new ATOM 0 HG22 VAL A 11 -3.394 -0.397 1.988 1.00 45.21 H new ATOM 0 HG23 VAL A 11 -2.624 0.694 3.164 1.00 45.21 H new ATOM 126 N PRO A 12 -3.587 3.623 -1.046 1.00 14.33 N ATOM 127 CA PRO A 12 -3.240 2.610 -2.040 1.00 64.12 C ATOM 128 C PRO A 12 -1.737 2.544 -2.193 1.00 52.52 C ATOM 129 O PRO A 12 -1.030 3.530 -1.906 1.00 31.11 O ATOM 130 CB PRO A 12 -3.864 3.146 -3.344 1.00 22.54 C ATOM 131 CG PRO A 12 -4.594 4.390 -2.966 1.00 73.21 C ATOM 132 CD PRO A 12 -3.995 4.861 -1.682 1.00 43.53 C ATOM 0 HA PRO A 12 -3.591 1.613 -1.774 1.00 64.12 H new ATOM 0 HB2 PRO A 12 -3.095 3.355 -4.088 1.00 22.54 H new ATOM 0 HB3 PRO A 12 -4.541 2.414 -3.783 1.00 22.54 H new ATOM 0 HG2 PRO A 12 -4.494 5.149 -3.742 1.00 73.21 H new ATOM 0 HG3 PRO A 12 -5.660 4.193 -2.848 1.00 73.21 H new ATOM 0 HD2 PRO A 12 -3.149 5.527 -1.851 1.00 43.53 H new ATOM 0 HD3 PRO A 12 -4.716 5.409 -1.076 1.00 43.53 H new ATOM 140 N CYS A 13 -1.234 1.438 -2.627 1.00 3.24 N ATOM 141 CA CYS A 13 0.167 1.301 -2.731 1.00 52.22 C ATOM 142 C CYS A 13 0.653 1.916 -4.066 1.00 5.23 C ATOM 143 O CYS A 13 0.165 1.546 -5.135 1.00 63.44 O ATOM 144 CB CYS A 13 0.602 -0.159 -2.524 1.00 60.21 C ATOM 145 SG CYS A 13 2.362 -0.307 -2.378 1.00 13.12 S ATOM 0 H CYS A 13 -1.775 0.622 -2.913 1.00 3.24 H new ATOM 0 HA CYS A 13 0.652 1.859 -1.930 1.00 52.22 H new ATOM 0 HB2 CYS A 13 0.128 -0.556 -1.626 1.00 60.21 H new ATOM 0 HB3 CYS A 13 0.255 -0.764 -3.361 1.00 60.21 H new ATOM 0 HG CYS A 13 2.768 0.355 -1.336 1.00 13.12 H new ATOM 150 N PRO A 14 1.601 2.896 -3.995 1.00 11.54 N ATOM 151 CA PRO A 14 2.073 3.677 -5.165 1.00 30.34 C ATOM 152 C PRO A 14 3.213 3.028 -5.980 1.00 33.42 C ATOM 153 O PRO A 14 3.767 3.649 -6.897 1.00 71.22 O ATOM 154 CB PRO A 14 2.551 4.967 -4.521 1.00 35.32 C ATOM 155 CG PRO A 14 3.052 4.554 -3.174 1.00 0.40 C ATOM 156 CD PRO A 14 2.249 3.353 -2.751 1.00 52.32 C ATOM 0 HA PRO A 14 1.279 3.782 -5.905 1.00 30.34 H new ATOM 0 HB2 PRO A 14 3.339 5.436 -5.110 1.00 35.32 H new ATOM 0 HB3 PRO A 14 1.741 5.692 -4.438 1.00 35.32 H new ATOM 0 HG2 PRO A 14 4.114 4.312 -3.216 1.00 0.40 H new ATOM 0 HG3 PRO A 14 2.938 5.366 -2.455 1.00 0.40 H new ATOM 0 HD2 PRO A 14 2.886 2.578 -2.325 1.00 52.32 H new ATOM 0 HD3 PRO A 14 1.513 3.614 -1.991 1.00 52.32 H new ATOM 164 N GLY A 15 3.593 1.820 -5.624 1.00 62.24 N ATOM 165 CA GLY A 15 4.559 1.075 -6.428 1.00 51.24 C ATOM 166 C GLY A 15 6.026 1.293 -6.088 1.00 75.35 C ATOM 167 O GLY A 15 6.821 0.361 -6.200 1.00 50.51 O ATOM 0 H GLY A 15 3.257 1.331 -4.795 1.00 62.24 H new ATOM 0 HA2 GLY A 15 4.339 0.012 -6.330 1.00 51.24 H new ATOM 0 HA3 GLY A 15 4.407 1.337 -7.475 1.00 51.24 H new ATOM 171 N GLY A 16 6.395 2.486 -5.681 1.00 13.23 N ATOM 172 CA GLY A 16 7.796 2.753 -5.416 1.00 11.21 C ATOM 173 C GLY A 16 8.136 2.764 -3.940 1.00 22.44 C ATOM 174 O GLY A 16 8.244 1.697 -3.309 1.00 73.21 O ATOM 0 H GLY A 16 5.764 3.273 -5.528 1.00 13.23 H new ATOM 0 HA2 GLY A 16 8.403 1.998 -5.916 1.00 11.21 H new ATOM 0 HA3 GLY A 16 8.063 3.716 -5.850 1.00 11.21 H new ATOM 178 N THR A 17 8.268 3.962 -3.389 1.00 13.41 N ATOM 179 CA THR A 17 8.628 4.189 -1.994 1.00 64.02 C ATOM 180 C THR A 17 7.577 3.578 -1.072 1.00 43.12 C ATOM 181 O THR A 17 7.894 3.007 -0.034 1.00 35.34 O ATOM 182 CB THR A 17 8.712 5.710 -1.720 1.00 62.00 C ATOM 183 OG1 THR A 17 9.492 6.334 -2.747 1.00 60.55 O ATOM 184 CG2 THR A 17 9.360 5.992 -0.367 1.00 32.40 C ATOM 0 H THR A 17 8.124 4.826 -3.912 1.00 13.41 H new ATOM 0 HA THR A 17 9.594 3.722 -1.802 1.00 64.02 H new ATOM 0 HB THR A 17 7.699 6.111 -1.712 1.00 62.00 H new ATOM 0 HG1 THR A 17 9.546 7.298 -2.577 1.00 60.55 H new ATOM 0 HG21 THR A 17 9.405 7.069 -0.203 1.00 32.40 H new ATOM 0 HG22 THR A 17 8.769 5.529 0.423 1.00 32.40 H new ATOM 0 HG23 THR A 17 10.369 5.580 -0.354 1.00 32.40 H new ATOM 192 N GLY A 18 6.328 3.659 -1.485 1.00 54.00 N ATOM 193 CA GLY A 18 5.260 3.121 -0.687 1.00 53.32 C ATOM 194 C GLY A 18 5.125 1.621 -0.846 1.00 75.54 C ATOM 195 O GLY A 18 4.266 0.976 -0.199 1.00 3.11 O ATOM 0 H GLY A 18 6.035 4.090 -2.362 1.00 54.00 H new ATOM 0 HA2 GLY A 18 5.438 3.359 0.362 1.00 53.32 H new ATOM 0 HA3 GLY A 18 4.322 3.600 -0.968 1.00 53.32 H new ATOM 199 N CYS A 19 5.950 1.019 -1.686 1.00 44.54 N ATOM 200 CA CYS A 19 5.842 -0.368 -1.851 1.00 3.11 C ATOM 201 C CYS A 19 6.835 -1.072 -0.993 1.00 14.33 C ATOM 202 O CYS A 19 7.991 -1.218 -1.346 1.00 0.31 O ATOM 203 CB CYS A 19 5.974 -0.866 -3.286 1.00 63.22 C ATOM 204 SG CYS A 19 5.493 -2.607 -3.406 1.00 13.22 S ATOM 0 H CYS A 19 6.674 1.478 -2.238 1.00 44.54 H new ATOM 0 HA CYS A 19 4.822 -0.602 -1.547 1.00 3.11 H new ATOM 0 HB2 CYS A 19 5.347 -0.264 -3.944 1.00 63.22 H new ATOM 0 HB3 CYS A 19 7.002 -0.743 -3.626 1.00 63.22 H new ATOM 0 HG CYS A 19 5.163 -3.048 -2.228 1.00 13.22 H new ATOM 209 N ARG A 20 6.376 -1.504 0.137 1.00 0.04 N ATOM 210 CA ARG A 20 7.148 -2.336 1.022 1.00 52.12 C ATOM 211 C ARG A 20 7.160 -3.780 0.488 1.00 23.10 C ATOM 212 O ARG A 20 6.604 -4.681 1.068 1.00 65.51 O ATOM 213 CB ARG A 20 6.587 -2.217 2.441 1.00 40.32 C ATOM 214 CG ARG A 20 6.800 -0.824 3.003 1.00 4.33 C ATOM 215 CD ARG A 20 6.063 -0.561 4.305 1.00 72.21 C ATOM 216 NE ARG A 20 6.528 0.720 4.871 1.00 74.51 N ATOM 217 CZ ARG A 20 5.769 1.762 5.227 1.00 4.12 C ATOM 218 NH1 ARG A 20 4.446 1.663 5.246 1.00 22.53 N ATOM 219 NH2 ARG A 20 6.345 2.899 5.599 1.00 34.10 N ATOM 0 H ARG A 20 5.441 -1.289 0.482 1.00 0.04 H new ATOM 0 HA ARG A 20 8.187 -2.009 1.062 1.00 52.12 H new ATOM 0 HB2 ARG A 20 5.522 -2.450 2.434 1.00 40.32 H new ATOM 0 HB3 ARG A 20 7.069 -2.950 3.088 1.00 40.32 H new ATOM 0 HG2 ARG A 20 7.867 -0.668 3.164 1.00 4.33 H new ATOM 0 HG3 ARG A 20 6.479 -0.092 2.262 1.00 4.33 H new ATOM 0 HD2 ARG A 20 4.988 -0.526 4.128 1.00 72.21 H new ATOM 0 HD3 ARG A 20 6.244 -1.372 5.010 1.00 72.21 H new ATOM 0 HE ARG A 20 7.534 0.821 5.005 1.00 74.51 H new ATOM 0 HH11 ARG A 20 3.997 0.785 4.987 1.00 22.53 H new ATOM 0 HH12 ARG A 20 3.878 2.465 5.519 1.00 22.53 H new ATOM 0 HH21 ARG A 20 7.362 2.975 5.612 1.00 34.10 H new ATOM 0 HH22 ARG A 20 5.770 3.697 5.871 1.00 34.10 H new ATOM 233 N CYS A 21 7.637 -3.880 -0.733 1.00 71.14 N ATOM 234 CA CYS A 21 7.869 -5.099 -1.484 1.00 20.31 C ATOM 235 C CYS A 21 8.962 -4.812 -2.487 1.00 65.44 C ATOM 236 O CYS A 21 8.948 -5.300 -3.612 1.00 42.44 O ATOM 237 CB CYS A 21 6.634 -5.567 -2.232 1.00 53.10 C ATOM 238 SG CYS A 21 5.399 -6.487 -1.262 1.00 51.13 S ATOM 0 H CYS A 21 7.893 -3.051 -1.269 1.00 71.14 H new ATOM 0 HA CYS A 21 8.143 -5.889 -0.785 1.00 20.31 H new ATOM 0 HB2 CYS A 21 6.146 -4.694 -2.666 1.00 53.10 H new ATOM 0 HB3 CYS A 21 6.955 -6.197 -3.061 1.00 53.10 H new ATOM 0 HG CYS A 21 5.446 -6.101 -0.022 1.00 51.13 H new