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 -165:sc= 0.467 USER MOD Set 1.2: A 8 CYS SG : rot -96:sc= 0.751 USER MOD Set 1.3: A 10 CYS SG : rot 159:sc= 3.09 USER MOD Set 1.4: A 14 CYS SG : rot 88:sc= 1.53 USER MOD Set 1.5: A 20 CYS SG : rot 146:sc= 1.37 USER MOD Set 1.6: A 22 CYS SG : rot -89:sc= 1.38 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.0296 USER MOD Single : A 23 THR OG1 : rot -35:sc= 0.328 USER MOD ----------------------------------------------------------------- ATOM 26 N CYS A 4 3.976 -3.010 5.093 1.00 4.43 N ATOM 27 CA CYS A 4 3.934 -2.821 3.661 1.00 35.25 C ATOM 28 C CYS A 4 5.336 -2.698 3.110 1.00 72.41 C ATOM 29 O CYS A 4 6.264 -2.370 3.843 1.00 65.31 O ATOM 30 CB CYS A 4 3.124 -1.580 3.289 1.00 10.22 C ATOM 31 SG CYS A 4 2.352 -1.722 1.682 1.00 34.31 S ATOM 0 HA CYS A 4 3.447 -3.692 3.224 1.00 35.25 H new ATOM 0 HB2 CYS A 4 2.356 -1.412 4.044 1.00 10.22 H new ATOM 0 HB3 CYS A 4 3.777 -0.707 3.299 1.00 10.22 H new ATOM 0 HG CYS A 4 1.947 -0.551 1.290 1.00 34.31 H new ATOM 36 N ASP A 5 5.455 -2.925 1.810 1.00 2.21 N ATOM 37 CA ASP A 5 6.680 -2.867 1.051 1.00 23.11 C ATOM 38 C ASP A 5 6.300 -2.445 -0.362 1.00 51.54 C ATOM 39 O ASP A 5 5.105 -2.382 -0.706 1.00 45.31 O ATOM 40 CB ASP A 5 7.291 -4.271 1.010 1.00 32.42 C ATOM 41 CG ASP A 5 8.796 -4.208 0.834 1.00 42.22 C ATOM 42 OD1 ASP A 5 9.236 -4.040 -0.322 1.00 72.55 O ATOM 43 OD2 ASP A 5 9.495 -4.300 1.865 1.00 31.45 O ATOM 0 H ASP A 5 4.651 -3.167 1.231 1.00 2.21 H new ATOM 0 HA ASP A 5 7.396 -2.172 1.489 1.00 23.11 H new ATOM 0 HB2 ASP A 5 7.052 -4.802 1.931 1.00 32.42 H new ATOM 0 HB3 ASP A 5 6.850 -4.839 0.191 1.00 32.42 H new ATOM 48 N ASP A 6 7.315 -2.169 -1.165 1.00 71.50 N ATOM 49 CA ASP A 6 7.211 -1.774 -2.556 1.00 32.04 C ATOM 50 C ASP A 6 6.645 -2.926 -3.368 1.00 72.23 C ATOM 51 O ASP A 6 5.828 -2.707 -4.262 1.00 20.31 O ATOM 52 CB ASP A 6 8.577 -1.397 -3.119 1.00 0.14 C ATOM 53 CG ASP A 6 8.395 -1.111 -4.608 1.00 75.22 C ATOM 54 OD1 ASP A 6 7.746 -0.100 -4.964 1.00 52.23 O ATOM 55 OD2 ASP A 6 8.914 -1.886 -5.431 1.00 10.23 O ATOM 0 H ASP A 6 8.282 -2.218 -0.845 1.00 71.50 H new ATOM 0 HA ASP A 6 6.553 -0.907 -2.618 1.00 32.04 H new ATOM 0 HB2 ASP A 6 8.975 -0.522 -2.606 1.00 0.14 H new ATOM 0 HB3 ASP A 6 9.291 -2.207 -2.968 1.00 0.14 H new ATOM 60 N LYS A 7 7.008 -4.156 -2.978 1.00 65.03 N ATOM 61 CA LYS A 7 6.578 -5.408 -3.616 1.00 43.32 C ATOM 62 C LYS A 7 5.086 -5.368 -3.931 1.00 31.43 C ATOM 63 O LYS A 7 4.619 -5.752 -5.006 1.00 2.03 O ATOM 64 CB LYS A 7 6.867 -6.620 -2.694 1.00 1.31 C ATOM 65 CG LYS A 7 8.359 -6.887 -2.436 1.00 41.01 C ATOM 66 CD LYS A 7 8.628 -8.155 -1.597 1.00 42.51 C ATOM 67 CE LYS A 7 8.456 -7.985 -0.078 1.00 61.21 C ATOM 68 NZ LYS A 7 8.723 -9.249 0.652 1.00 21.04 N ATOM 0 H LYS A 7 7.629 -4.312 -2.184 1.00 65.03 H new ATOM 0 HA LYS A 7 7.141 -5.517 -4.543 1.00 43.32 H new ATOM 0 HB2 LYS A 7 6.370 -6.459 -1.738 1.00 1.31 H new ATOM 0 HB3 LYS A 7 6.423 -7.511 -3.138 1.00 1.31 H new ATOM 0 HG2 LYS A 7 8.873 -6.980 -3.393 1.00 41.01 H new ATOM 0 HG3 LYS A 7 8.790 -6.026 -1.925 1.00 41.01 H new ATOM 0 HD2 LYS A 7 7.957 -8.944 -1.936 1.00 42.51 H new ATOM 0 HD3 LYS A 7 9.645 -8.493 -1.796 1.00 42.51 H new ATOM 0 HE2 LYS A 7 9.133 -7.209 0.280 1.00 61.21 H new ATOM 0 HE3 LYS A 7 7.442 -7.648 0.137 1.00 61.21 H new ATOM 0 HZ1 LYS A 7 8.597 -9.094 1.673 1.00 21.04 H new ATOM 0 HZ2 LYS A 7 8.061 -9.983 0.329 1.00 21.04 H new ATOM 0 HZ3 LYS A 7 9.699 -9.557 0.467 1.00 21.04 H new ATOM 82 N CYS A 8 4.326 -4.899 -2.947 1.00 0.43 N ATOM 83 CA CYS A 8 2.889 -4.767 -2.927 1.00 50.33 C ATOM 84 C CYS A 8 2.296 -3.693 -3.850 1.00 4.31 C ATOM 85 O CYS A 8 1.081 -3.485 -3.821 1.00 12.12 O ATOM 86 CB CYS A 8 2.581 -4.457 -1.467 1.00 43.34 C ATOM 87 SG CYS A 8 0.849 -4.323 -1.041 1.00 52.31 S ATOM 0 H CYS A 8 4.743 -4.577 -2.074 1.00 0.43 H new ATOM 0 HA CYS A 8 2.432 -5.678 -3.312 1.00 50.33 H new ATOM 0 HB2 CYS A 8 3.027 -5.236 -0.849 1.00 43.34 H new ATOM 0 HB3 CYS A 8 3.073 -3.521 -1.204 1.00 43.34 H new ATOM 0 HG CYS A 8 0.491 -3.073 -1.066 1.00 52.31 H new ATOM 92 N GLY A 9 3.071 -2.969 -4.647 1.00 40.21 N ATOM 93 CA GLY A 9 2.505 -1.934 -5.494 1.00 32.22 C ATOM 94 C GLY A 9 2.099 -0.812 -4.547 1.00 54.12 C ATOM 95 O GLY A 9 0.923 -0.435 -4.428 1.00 24.10 O ATOM 0 H GLY A 9 4.082 -3.079 -4.723 1.00 40.21 H new ATOM 0 HA2 GLY A 9 3.232 -1.585 -6.227 1.00 32.22 H new ATOM 0 HA3 GLY A 9 1.646 -2.308 -6.051 1.00 32.22 H new ATOM 99 N CYS A 10 3.036 -0.423 -3.682 1.00 14.10 N ATOM 100 CA CYS A 10 2.839 0.649 -2.732 1.00 13.02 C ATOM 101 C CYS A 10 4.121 1.444 -2.642 1.00 43.13 C ATOM 102 O CYS A 10 5.176 0.872 -2.387 1.00 15.31 O ATOM 103 CB CYS A 10 2.442 0.161 -1.331 1.00 71.51 C ATOM 104 SG CYS A 10 1.010 -0.951 -1.273 1.00 24.42 S ATOM 0 H CYS A 10 3.959 -0.854 -3.628 1.00 14.10 H new ATOM 0 HA CYS A 10 2.010 1.258 -3.092 1.00 13.02 H new ATOM 0 HB2 CYS A 10 3.296 -0.350 -0.887 1.00 71.51 H new ATOM 0 HB3 CYS A 10 2.232 1.030 -0.708 1.00 71.51 H new ATOM 0 HG CYS A 10 1.034 -1.632 -0.166 1.00 24.42 H new ATOM 109 N ALA A 11 4.007 2.752 -2.844 1.00 44.33 N ATOM 110 CA ALA A 11 5.156 3.634 -2.740 1.00 52.43 C ATOM 111 C ALA A 11 5.573 3.661 -1.262 1.00 11.24 C ATOM 112 O ALA A 11 4.963 2.982 -0.417 1.00 72.25 O ATOM 113 CB ALA A 11 4.818 5.031 -3.261 1.00 44.34 C ATOM 0 H ALA A 11 3.132 3.221 -3.080 1.00 44.33 H new ATOM 0 HA ALA A 11 5.982 3.273 -3.353 1.00 52.43 H new ATOM 0 HB1 ALA A 11 5.694 5.674 -3.173 1.00 44.34 H new ATOM 0 HB2 ALA A 11 4.519 4.967 -4.307 1.00 44.34 H new ATOM 0 HB3 ALA A 11 4.000 5.450 -2.675 1.00 44.34 H new ATOM 119 N VAL A 12 6.591 4.444 -0.933 1.00 11.14 N ATOM 120 CA VAL A 12 7.056 4.576 0.433 1.00 14.31 C ATOM 121 C VAL A 12 6.875 6.052 0.803 1.00 33.23 C ATOM 122 O VAL A 12 7.565 6.881 0.207 1.00 33.10 O ATOM 123 CB VAL A 12 8.488 4.044 0.606 1.00 44.12 C ATOM 124 CG1 VAL A 12 8.813 4.084 2.101 1.00 11.53 C ATOM 125 CG2 VAL A 12 8.624 2.601 0.088 1.00 75.31 C ATOM 0 H VAL A 12 7.114 5.003 -1.607 1.00 11.14 H new ATOM 0 HA VAL A 12 6.479 3.960 1.123 1.00 14.31 H new ATOM 0 HB VAL A 12 9.177 4.661 0.030 1.00 44.12 H new ATOM 0 HG11 VAL A 12 9.825 3.713 2.263 1.00 11.53 H new ATOM 0 HG12 VAL A 12 8.741 5.110 2.462 1.00 11.53 H new ATOM 0 HG13 VAL A 12 8.105 3.458 2.644 1.00 11.53 H new ATOM 0 HG21 VAL A 12 9.650 2.260 0.227 1.00 75.31 H new ATOM 0 HG22 VAL A 12 7.947 1.950 0.641 1.00 75.31 H new ATOM 0 HG23 VAL A 12 8.372 2.570 -0.972 1.00 75.31 H new ATOM 135 N PRO A 13 5.939 6.421 1.698 1.00 30.43 N ATOM 136 CA PRO A 13 5.001 5.543 2.393 1.00 35.44 C ATOM 137 C PRO A 13 3.882 5.102 1.426 1.00 72.02 C ATOM 138 O PRO A 13 3.813 5.562 0.285 1.00 32.12 O ATOM 139 CB PRO A 13 4.472 6.397 3.543 1.00 2.34 C ATOM 140 CG PRO A 13 4.431 7.795 2.935 1.00 0.43 C ATOM 141 CD PRO A 13 5.674 7.811 2.044 1.00 75.23 C ATOM 0 HA PRO A 13 5.453 4.622 2.761 1.00 35.44 H new ATOM 0 HB2 PRO A 13 3.485 6.069 3.870 1.00 2.34 H new ATOM 0 HB3 PRO A 13 5.127 6.354 4.413 1.00 2.34 H new ATOM 0 HG2 PRO A 13 3.519 7.960 2.361 1.00 0.43 H new ATOM 0 HG3 PRO A 13 4.471 8.571 3.700 1.00 0.43 H new ATOM 0 HD2 PRO A 13 5.505 8.410 1.149 1.00 75.23 H new ATOM 0 HD3 PRO A 13 6.523 8.251 2.567 1.00 75.23 H new ATOM 149 N CYS A 14 3.002 4.182 1.844 1.00 63.55 N ATOM 150 CA CYS A 14 1.919 3.711 0.980 1.00 10.41 C ATOM 151 C CYS A 14 1.034 4.907 0.594 1.00 11.21 C ATOM 152 O CYS A 14 0.497 5.542 1.500 1.00 43.22 O ATOM 153 CB CYS A 14 1.083 2.625 1.687 1.00 62.55 C ATOM 154 SG CYS A 14 -0.327 1.939 0.745 1.00 31.32 S ATOM 0 H CYS A 14 3.021 3.753 2.769 1.00 63.55 H new ATOM 0 HA CYS A 14 2.345 3.265 0.081 1.00 10.41 H new ATOM 0 HB2 CYS A 14 1.747 1.803 1.954 1.00 62.55 H new ATOM 0 HB3 CYS A 14 0.701 3.041 2.619 1.00 62.55 H new ATOM 0 HG CYS A 14 0.079 0.935 0.025 1.00 31.32 H new ATOM 159 N PRO A 15 0.798 5.184 -0.704 1.00 73.12 N ATOM 160 CA PRO A 15 -0.043 6.308 -1.095 1.00 60.43 C ATOM 161 C PRO A 15 -1.481 6.042 -0.642 1.00 61.34 C ATOM 162 O PRO A 15 -2.163 6.946 -0.172 1.00 24.22 O ATOM 163 CB PRO A 15 0.130 6.466 -2.606 1.00 32.11 C ATOM 164 CG PRO A 15 0.602 5.095 -3.083 1.00 33.54 C ATOM 165 CD PRO A 15 1.348 4.526 -1.874 1.00 44.00 C ATOM 0 HA PRO A 15 0.235 7.249 -0.621 1.00 60.43 H new ATOM 0 HB2 PRO A 15 -0.807 6.752 -3.085 1.00 32.11 H new ATOM 0 HB3 PRO A 15 0.859 7.241 -2.843 1.00 32.11 H new ATOM 0 HG2 PRO A 15 -0.237 4.461 -3.371 1.00 33.54 H new ATOM 0 HG3 PRO A 15 1.253 5.176 -3.953 1.00 33.54 H new ATOM 0 HD2 PRO A 15 1.216 3.446 -1.810 1.00 44.00 H new ATOM 0 HD3 PRO A 15 2.419 4.712 -1.956 1.00 44.00 H new ATOM 173 N GLY A 16 -1.917 4.779 -0.720 1.00 34.14 N ATOM 174 CA GLY A 16 -3.231 4.305 -0.303 1.00 3.20 C ATOM 175 C GLY A 16 -4.328 4.440 -1.348 1.00 71.33 C ATOM 176 O GLY A 16 -5.045 3.460 -1.591 1.00 51.34 O ATOM 0 H GLY A 16 -1.333 4.030 -1.093 1.00 34.14 H new ATOM 0 HA2 GLY A 16 -3.148 3.256 -0.019 1.00 3.20 H new ATOM 0 HA3 GLY A 16 -3.532 4.854 0.590 1.00 3.20 H new ATOM 180 N GLY A 17 -4.433 5.613 -1.966 1.00 24.03 N ATOM 181 CA GLY A 17 -5.422 5.910 -2.984 1.00 13.14 C ATOM 182 C GLY A 17 -4.991 5.430 -4.353 1.00 40.03 C ATOM 183 O GLY A 17 -4.324 4.393 -4.482 1.00 74.11 O ATOM 0 H GLY A 17 -3.815 6.399 -1.764 1.00 24.03 H new ATOM 0 HA2 GLY A 17 -6.369 5.440 -2.717 1.00 13.14 H new ATOM 0 HA3 GLY A 17 -5.597 6.985 -3.016 1.00 13.14 H new ATOM 187 N THR A 18 -5.420 6.179 -5.365 1.00 42.03 N ATOM 188 CA THR A 18 -5.158 5.963 -6.771 1.00 12.31 C ATOM 189 C THR A 18 -3.652 5.784 -6.973 1.00 62.31 C ATOM 190 O THR A 18 -2.872 6.739 -6.933 1.00 35.11 O ATOM 191 CB THR A 18 -5.793 7.116 -7.578 1.00 24.04 C ATOM 192 OG1 THR A 18 -5.647 8.367 -6.933 1.00 74.02 O ATOM 193 CG2 THR A 18 -7.297 6.886 -7.729 1.00 45.14 C ATOM 0 H THR A 18 -5.997 7.005 -5.206 1.00 42.03 H new ATOM 0 HA THR A 18 -5.618 5.048 -7.144 1.00 12.31 H new ATOM 0 HB THR A 18 -5.280 7.130 -8.540 1.00 24.04 H new ATOM 0 HG1 THR A 18 -6.061 9.067 -7.479 1.00 74.02 H new ATOM 0 HG21 THR A 18 -7.735 7.705 -8.300 1.00 45.14 H new ATOM 0 HG22 THR A 18 -7.471 5.946 -8.252 1.00 45.14 H new ATOM 0 HG23 THR A 18 -7.759 6.843 -6.743 1.00 45.14 H new ATOM 201 N GLY A 19 -3.237 4.534 -7.159 1.00 53.54 N ATOM 202 CA GLY A 19 -1.856 4.107 -7.364 1.00 0.21 C ATOM 203 C GLY A 19 -1.470 2.965 -6.421 1.00 63.13 C ATOM 204 O GLY A 19 -0.348 2.461 -6.475 1.00 42.11 O ATOM 0 H GLY A 19 -3.890 3.750 -7.171 1.00 53.54 H new ATOM 0 HA2 GLY A 19 -1.724 3.786 -8.397 1.00 0.21 H new ATOM 0 HA3 GLY A 19 -1.186 4.952 -7.205 1.00 0.21 H new ATOM 208 N CYS A 20 -2.368 2.542 -5.526 1.00 32.15 N ATOM 209 CA CYS A 20 -2.156 1.463 -4.572 1.00 34.41 C ATOM 210 C CYS A 20 -3.123 0.317 -4.873 1.00 1.24 C ATOM 211 O CYS A 20 -4.220 0.530 -5.387 1.00 13.54 O ATOM 212 CB CYS A 20 -2.416 2.000 -3.162 1.00 0.12 C ATOM 213 SG CYS A 20 -2.247 0.814 -1.793 1.00 23.25 S ATOM 0 H CYS A 20 -3.295 2.961 -5.448 1.00 32.15 H new ATOM 0 HA CYS A 20 -1.133 1.093 -4.646 1.00 34.41 H new ATOM 0 HB2 CYS A 20 -1.731 2.828 -2.981 1.00 0.12 H new ATOM 0 HB3 CYS A 20 -3.426 2.410 -3.135 1.00 0.12 H new ATOM 0 HG CYS A 20 -1.774 1.424 -0.747 1.00 23.25 H new ATOM 218 N ARG A 21 -2.757 -0.892 -4.442 1.00 4.43 N ATOM 219 CA ARG A 21 -3.530 -2.124 -4.611 1.00 2.33 C ATOM 220 C ARG A 21 -3.700 -2.836 -3.255 1.00 41.25 C ATOM 221 O ARG A 21 -3.377 -4.014 -3.156 1.00 55.13 O ATOM 222 CB ARG A 21 -2.806 -3.000 -5.664 1.00 63.22 C ATOM 223 CG ARG A 21 -2.872 -2.447 -7.100 1.00 32.04 C ATOM 224 CD ARG A 21 -4.081 -3.016 -7.853 1.00 54.12 C ATOM 225 NE ARG A 21 -4.557 -2.161 -8.952 1.00 64.15 N ATOM 226 CZ ARG A 21 -3.936 -1.829 -10.092 1.00 13.31 C ATOM 227 NH1 ARG A 21 -2.636 -2.037 -10.278 1.00 21.32 N ATOM 228 NH2 ARG A 21 -4.634 -1.263 -11.066 1.00 31.52 N ATOM 0 H ARG A 21 -1.879 -1.045 -3.946 1.00 4.43 H new ATOM 0 HA ARG A 21 -4.537 -1.912 -4.970 1.00 2.33 H new ATOM 0 HB2 ARG A 21 -1.760 -3.105 -5.375 1.00 63.22 H new ATOM 0 HB3 ARG A 21 -3.242 -3.999 -5.651 1.00 63.22 H new ATOM 0 HG2 ARG A 21 -2.936 -1.359 -7.072 1.00 32.04 H new ATOM 0 HG3 ARG A 21 -1.955 -2.699 -7.633 1.00 32.04 H new ATOM 0 HD2 ARG A 21 -3.818 -3.995 -8.255 1.00 54.12 H new ATOM 0 HD3 ARG A 21 -4.897 -3.170 -7.147 1.00 54.12 H new ATOM 0 HE ARG A 21 -5.489 -1.766 -8.829 1.00 64.15 H new ATOM 0 HH11 ARG A 21 -2.077 -2.463 -9.539 1.00 21.32 H new ATOM 0 HH12 ARG A 21 -2.198 -1.771 -11.160 1.00 21.32 H new ATOM 0 HH21 ARG A 21 -5.631 -1.085 -10.942 1.00 31.52 H new ATOM 0 HH22 ARG A 21 -4.174 -1.005 -11.939 1.00 31.52 H new ATOM 242 N CYS A 22 -3.919 -2.127 -2.133 1.00 62.03 N ATOM 243 CA CYS A 22 -4.103 -2.752 -0.824 1.00 22.33 C ATOM 244 C CYS A 22 -5.079 -2.046 0.112 1.00 44.03 C ATOM 245 O CYS A 22 -4.909 -2.126 1.323 1.00 32.31 O ATOM 246 CB CYS A 22 -2.766 -3.108 -0.173 1.00 61.14 C ATOM 247 SG CYS A 22 -1.609 -1.943 0.672 1.00 50.02 S ATOM 0 H CYS A 22 -3.972 -1.109 -2.115 1.00 62.03 H new ATOM 0 HA CYS A 22 -4.618 -3.691 -1.030 1.00 22.33 H new ATOM 0 HB2 CYS A 22 -2.997 -3.876 0.565 1.00 61.14 H new ATOM 0 HB3 CYS A 22 -2.178 -3.585 -0.957 1.00 61.14 H new ATOM 0 HG CYS A 22 -0.771 -1.458 -0.196 1.00 50.02 H new ATOM 252 N THR A 23 -6.040 -1.295 -0.419 1.00 11.13 N ATOM 253 CA THR A 23 -7.048 -0.609 0.383 1.00 3.31 C ATOM 254 C THR A 23 -8.096 -1.622 0.891 1.00 30.43 C ATOM 255 O THR A 23 -9.097 -1.224 1.483 1.00 3.50 O ATOM 256 CB THR A 23 -7.612 0.592 -0.405 1.00 35.21 C ATOM 257 OG1 THR A 23 -8.491 1.376 0.380 1.00 71.33 O ATOM 258 CG2 THR A 23 -8.299 0.256 -1.731 1.00 40.05 C ATOM 0 H THR A 23 -6.142 -1.145 -1.423 1.00 11.13 H new ATOM 0 HA THR A 23 -6.612 -0.180 1.285 1.00 3.31 H new ATOM 0 HB THR A 23 -6.715 1.157 -0.658 1.00 35.21 H new ATOM 0 HG1 THR A 23 -8.994 0.794 0.988 1.00 71.33 H new ATOM 0 HG21 THR A 23 -8.656 1.174 -2.198 1.00 40.05 H new ATOM 0 HG22 THR A 23 -7.588 -0.236 -2.395 1.00 40.05 H new ATOM 0 HG23 THR A 23 -9.142 -0.409 -1.546 1.00 40.05 H new