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= 0.165 USER MOD Set 1.2: A 8 CYS SG : rot -65:sc= 1.26 USER MOD Set 1.3: A 10 CYS SG : rot 156:sc= 0.488 USER MOD Set 1.4: A 14 CYS SG : rot 180:sc= -1.15 USER MOD Set 1.5: A 20 CYS SG : rot 180:sc= 0 USER MOD Set 1.6: A 22 CYS SG : rot 64:sc= 0.352 USER MOD Single : A 7 LYS NZ :NH3+ -170:sc= 0.533 (180deg=0.398) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.0437 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.0993 USER MOD ----------------------------------------------------------------- ATOM 26 N CYS A 4 -5.012 3.705 -4.554 1.00 62.22 N ATOM 27 CA CYS A 4 -4.764 2.482 -3.798 1.00 44.44 C ATOM 28 C CYS A 4 -5.973 2.089 -2.984 1.00 51.43 C ATOM 29 O CYS A 4 -6.697 2.965 -2.523 1.00 54.24 O ATOM 30 CB CYS A 4 -3.597 2.699 -2.823 1.00 64.03 C ATOM 31 SG CYS A 4 -2.188 1.580 -3.001 1.00 62.40 S ATOM 0 HA CYS A 4 -4.533 1.695 -4.516 1.00 44.44 H new ATOM 0 HB2 CYS A 4 -3.239 3.722 -2.940 1.00 64.03 H new ATOM 0 HB3 CYS A 4 -3.979 2.609 -1.806 1.00 64.03 H new ATOM 0 HG CYS A 4 -1.282 1.880 -2.118 1.00 62.40 H new ATOM 36 N ASP A 5 -6.104 0.794 -2.691 1.00 2.22 N ATOM 37 CA ASP A 5 -7.207 0.287 -1.909 1.00 63.43 C ATOM 38 C ASP A 5 -6.626 -0.747 -0.955 1.00 34.14 C ATOM 39 O ASP A 5 -5.417 -1.016 -0.942 1.00 73.11 O ATOM 40 CB ASP A 5 -8.252 -0.350 -2.844 1.00 4.01 C ATOM 41 CG ASP A 5 -8.600 0.549 -4.028 1.00 20.33 C ATOM 42 OD1 ASP A 5 -9.309 1.557 -3.847 1.00 52.25 O ATOM 43 OD2 ASP A 5 -8.143 0.240 -5.154 1.00 51.22 O ATOM 0 H ASP A 5 -5.444 0.077 -2.993 1.00 2.22 H new ATOM 0 HA ASP A 5 -7.706 1.080 -1.351 1.00 63.43 H new ATOM 0 HB2 ASP A 5 -7.872 -1.302 -3.214 1.00 4.01 H new ATOM 0 HB3 ASP A 5 -9.158 -0.567 -2.278 1.00 4.01 H new ATOM 48 N ASP A 6 -7.519 -1.313 -0.165 1.00 13.00 N ATOM 49 CA ASP A 6 -7.361 -2.358 0.840 1.00 73.41 C ATOM 50 C ASP A 6 -7.343 -3.741 0.192 1.00 55.34 C ATOM 51 O ASP A 6 -6.870 -4.720 0.758 1.00 62.13 O ATOM 52 CB ASP A 6 -8.581 -2.311 1.778 1.00 55.20 C ATOM 53 CG ASP A 6 -9.918 -2.554 1.059 1.00 52.22 C ATOM 54 OD1 ASP A 6 -10.142 -1.955 -0.023 1.00 72.40 O ATOM 55 OD2 ASP A 6 -10.789 -3.267 1.599 1.00 52.51 O ATOM 0 H ASP A 6 -8.494 -1.017 -0.216 1.00 13.00 H new ATOM 0 HA ASP A 6 -6.424 -2.191 1.371 1.00 73.41 H new ATOM 0 HB2 ASP A 6 -8.457 -3.060 2.560 1.00 55.20 H new ATOM 0 HB3 ASP A 6 -8.614 -1.339 2.270 1.00 55.20 H new ATOM 60 N LYS A 7 -7.881 -3.806 -1.018 1.00 23.53 N ATOM 61 CA LYS A 7 -8.035 -5.002 -1.838 1.00 61.22 C ATOM 62 C LYS A 7 -6.709 -5.433 -2.402 1.00 63.41 C ATOM 63 O LYS A 7 -6.405 -6.621 -2.458 1.00 75.53 O ATOM 64 CB LYS A 7 -9.033 -4.718 -2.966 1.00 50.15 C ATOM 65 CG LYS A 7 -10.464 -4.687 -2.417 1.00 33.22 C ATOM 66 CD LYS A 7 -11.461 -4.180 -3.459 1.00 44.33 C ATOM 67 CE LYS A 7 -11.484 -2.657 -3.619 1.00 12.22 C ATOM 68 NZ LYS A 7 -11.986 -1.944 -2.423 1.00 25.41 N ATOM 0 H LYS A 7 -8.244 -2.974 -1.483 1.00 23.53 H new ATOM 0 HA LYS A 7 -8.415 -5.814 -1.218 1.00 61.22 H new ATOM 0 HB2 LYS A 7 -8.797 -3.764 -3.438 1.00 50.15 H new ATOM 0 HB3 LYS A 7 -8.949 -5.484 -3.737 1.00 50.15 H new ATOM 0 HG2 LYS A 7 -10.752 -5.688 -2.096 1.00 33.22 H new ATOM 0 HG3 LYS A 7 -10.502 -4.046 -1.536 1.00 33.22 H new ATOM 0 HD2 LYS A 7 -11.223 -4.631 -4.422 1.00 44.33 H new ATOM 0 HD3 LYS A 7 -12.460 -4.520 -3.185 1.00 44.33 H new ATOM 0 HE2 LYS A 7 -10.476 -2.308 -3.843 1.00 12.22 H new ATOM 0 HE3 LYS A 7 -12.108 -2.399 -4.474 1.00 12.22 H new ATOM 0 HZ1 LYS A 7 -12.135 -0.941 -2.654 1.00 25.41 H new ATOM 0 HZ2 LYS A 7 -12.886 -2.367 -2.119 1.00 25.41 H new ATOM 0 HZ3 LYS A 7 -11.290 -2.022 -1.654 1.00 25.41 H new ATOM 82 N CYS A 8 -5.894 -4.455 -2.774 1.00 12.12 N ATOM 83 CA CYS A 8 -4.576 -4.673 -3.332 1.00 13.33 C ATOM 84 C CYS A 8 -3.557 -5.195 -2.298 1.00 45.04 C ATOM 85 O CYS A 8 -2.365 -5.266 -2.602 1.00 43.34 O ATOM 86 CB CYS A 8 -4.091 -3.366 -3.925 1.00 23.43 C ATOM 87 SG CYS A 8 -3.360 -2.297 -2.665 1.00 34.25 S ATOM 0 H CYS A 8 -6.141 -3.469 -2.692 1.00 12.12 H new ATOM 0 HA CYS A 8 -4.657 -5.448 -4.094 1.00 13.33 H new ATOM 0 HB2 CYS A 8 -3.355 -3.569 -4.703 1.00 23.43 H new ATOM 0 HB3 CYS A 8 -4.924 -2.850 -4.402 1.00 23.43 H new ATOM 0 HG CYS A 8 -4.277 -1.934 -1.818 1.00 34.25 H new ATOM 92 N GLY A 9 -3.959 -5.412 -1.045 1.00 44.13 N ATOM 93 CA GLY A 9 -3.073 -5.896 0.000 1.00 43.41 C ATOM 94 C GLY A 9 -2.382 -4.751 0.732 1.00 61.13 C ATOM 95 O GLY A 9 -1.193 -4.869 1.044 1.00 42.43 O ATOM 0 H GLY A 9 -4.916 -5.254 -0.730 1.00 44.13 H new ATOM 0 HA2 GLY A 9 -3.643 -6.492 0.713 1.00 43.41 H new ATOM 0 HA3 GLY A 9 -2.322 -6.554 -0.436 1.00 43.41 H new ATOM 99 N CYS A 10 -3.040 -3.586 0.876 1.00 11.23 N ATOM 100 CA CYS A 10 -2.442 -2.476 1.609 1.00 62.43 C ATOM 101 C CYS A 10 -3.407 -2.072 2.713 1.00 43.22 C ATOM 102 O CYS A 10 -4.550 -1.763 2.411 1.00 64.31 O ATOM 103 CB CYS A 10 -2.291 -1.209 0.773 1.00 2.55 C ATOM 104 SG CYS A 10 -0.868 -0.883 -0.304 1.00 71.45 S ATOM 0 H CYS A 10 -3.969 -3.399 0.499 1.00 11.23 H new ATOM 0 HA CYS A 10 -1.465 -2.822 1.945 1.00 62.43 H new ATOM 0 HB2 CYS A 10 -3.175 -1.153 0.138 1.00 2.55 H new ATOM 0 HB3 CYS A 10 -2.346 -0.373 1.470 1.00 2.55 H new ATOM 0 HG CYS A 10 -1.212 -0.045 -1.236 1.00 71.45 H new ATOM 109 N ALA A 11 -2.926 -1.929 3.937 1.00 20.24 N ATOM 110 CA ALA A 11 -3.727 -1.517 5.069 1.00 1.22 C ATOM 111 C ALA A 11 -4.153 -0.078 4.783 1.00 53.04 C ATOM 112 O ALA A 11 -3.295 0.742 4.423 1.00 12.14 O ATOM 113 CB ALA A 11 -2.889 -1.613 6.347 1.00 13.35 C ATOM 0 H ALA A 11 -1.948 -2.100 4.172 1.00 20.24 H new ATOM 0 HA ALA A 11 -4.603 -2.150 5.213 1.00 1.22 H new ATOM 0 HB1 ALA A 11 -3.491 -1.303 7.201 1.00 13.35 H new ATOM 0 HB2 ALA A 11 -2.560 -2.642 6.490 1.00 13.35 H new ATOM 0 HB3 ALA A 11 -2.019 -0.962 6.261 1.00 13.35 H new ATOM 119 N VAL A 12 -5.451 0.200 4.861 1.00 42.22 N ATOM 120 CA VAL A 12 -5.997 1.536 4.624 1.00 50.40 C ATOM 121 C VAL A 12 -6.370 2.181 5.966 1.00 40.42 C ATOM 122 O VAL A 12 -6.796 1.447 6.861 1.00 1.12 O ATOM 123 CB VAL A 12 -7.165 1.535 3.619 1.00 52.34 C ATOM 124 CG1 VAL A 12 -6.686 1.072 2.236 1.00 61.04 C ATOM 125 CG2 VAL A 12 -8.376 0.710 4.068 1.00 12.31 C ATOM 0 H VAL A 12 -6.159 -0.497 5.091 1.00 42.22 H new ATOM 0 HA VAL A 12 -5.225 2.143 4.152 1.00 50.40 H new ATOM 0 HB VAL A 12 -7.509 2.568 3.565 1.00 52.34 H new ATOM 0 HG11 VAL A 12 -7.525 1.078 1.540 1.00 61.04 H new ATOM 0 HG12 VAL A 12 -5.910 1.747 1.875 1.00 61.04 H new ATOM 0 HG13 VAL A 12 -6.283 0.062 2.310 1.00 61.04 H new ATOM 0 HG21 VAL A 12 -9.154 0.761 3.306 1.00 12.31 H new ATOM 0 HG22 VAL A 12 -8.076 -0.328 4.212 1.00 12.31 H new ATOM 0 HG23 VAL A 12 -8.761 1.110 5.006 1.00 12.31 H new ATOM 135 N PRO A 13 -6.238 3.509 6.144 1.00 51.23 N ATOM 136 CA PRO A 13 -5.751 4.472 5.158 1.00 60.34 C ATOM 137 C PRO A 13 -4.265 4.213 4.893 1.00 74.44 C ATOM 138 O PRO A 13 -3.511 3.883 5.816 1.00 3.32 O ATOM 139 CB PRO A 13 -5.995 5.848 5.785 1.00 72.51 C ATOM 140 CG PRO A 13 -5.961 5.575 7.286 1.00 5.31 C ATOM 141 CD PRO A 13 -6.579 4.184 7.390 1.00 52.23 C ATOM 0 HA PRO A 13 -6.256 4.398 4.195 1.00 60.34 H new ATOM 0 HB2 PRO A 13 -5.227 6.563 5.491 1.00 72.51 H new ATOM 0 HB3 PRO A 13 -6.954 6.264 5.476 1.00 72.51 H new ATOM 0 HG2 PRO A 13 -4.944 5.596 7.678 1.00 5.31 H new ATOM 0 HG3 PRO A 13 -6.534 6.315 7.845 1.00 5.31 H new ATOM 0 HD2 PRO A 13 -6.184 3.643 8.250 1.00 52.23 H new ATOM 0 HD3 PRO A 13 -7.660 4.244 7.520 1.00 52.23 H new ATOM 149 N CYS A 14 -3.865 4.215 3.618 1.00 50.55 N ATOM 150 CA CYS A 14 -2.468 3.990 3.284 1.00 4.14 C ATOM 151 C CYS A 14 -1.664 5.185 3.822 1.00 72.32 C ATOM 152 O CYS A 14 -2.157 6.307 3.772 1.00 74.13 O ATOM 153 CB CYS A 14 -2.258 3.848 1.769 1.00 65.52 C ATOM 154 SG CYS A 14 -2.554 2.209 1.043 1.00 53.44 S ATOM 0 H CYS A 14 -4.480 4.367 2.819 1.00 50.55 H new ATOM 0 HA CYS A 14 -2.133 3.056 3.736 1.00 4.14 H new ATOM 0 HB2 CYS A 14 -2.911 4.563 1.268 1.00 65.52 H new ATOM 0 HB3 CYS A 14 -1.233 4.139 1.541 1.00 65.52 H new ATOM 0 HG CYS A 14 -2.336 2.256 -0.238 1.00 53.44 H new ATOM 159 N PRO A 15 -0.402 4.998 4.238 1.00 60.21 N ATOM 160 CA PRO A 15 0.426 6.085 4.759 1.00 3.44 C ATOM 161 C PRO A 15 0.829 7.094 3.677 1.00 14.30 C ATOM 162 O PRO A 15 1.368 8.145 4.007 1.00 11.43 O ATOM 163 CB PRO A 15 1.652 5.404 5.374 1.00 61.22 C ATOM 164 CG PRO A 15 1.764 4.133 4.541 1.00 70.23 C ATOM 165 CD PRO A 15 0.307 3.737 4.343 1.00 40.34 C ATOM 0 HA PRO A 15 -0.126 6.673 5.492 1.00 3.44 H new ATOM 0 HB2 PRO A 15 2.545 6.024 5.294 1.00 61.22 H new ATOM 0 HB3 PRO A 15 1.509 5.186 6.432 1.00 61.22 H new ATOM 0 HG2 PRO A 15 2.268 4.314 3.591 1.00 70.23 H new ATOM 0 HG3 PRO A 15 2.328 3.357 5.059 1.00 70.23 H new ATOM 0 HD2 PRO A 15 0.178 3.134 3.444 1.00 40.34 H new ATOM 0 HD3 PRO A 15 -0.060 3.144 5.180 1.00 40.34 H new ATOM 173 N GLY A 16 0.607 6.786 2.389 1.00 22.31 N ATOM 174 CA GLY A 16 0.940 7.661 1.268 1.00 51.42 C ATOM 175 C GLY A 16 2.402 8.082 1.343 1.00 63.03 C ATOM 176 O GLY A 16 2.710 9.271 1.303 1.00 13.33 O ATOM 0 H GLY A 16 0.183 5.905 2.099 1.00 22.31 H new ATOM 0 HA2 GLY A 16 0.751 7.145 0.327 1.00 51.42 H new ATOM 0 HA3 GLY A 16 0.299 8.543 1.283 1.00 51.42 H new ATOM 180 N GLY A 17 3.296 7.112 1.535 1.00 51.44 N ATOM 181 CA GLY A 17 4.716 7.349 1.646 1.00 63.23 C ATOM 182 C GLY A 17 5.470 6.037 1.748 1.00 71.44 C ATOM 183 O GLY A 17 4.943 5.005 1.339 1.00 72.32 O ATOM 0 H GLY A 17 3.039 6.128 1.618 1.00 51.44 H new ATOM 0 HA2 GLY A 17 5.066 7.909 0.779 1.00 63.23 H new ATOM 0 HA3 GLY A 17 4.920 7.961 2.524 1.00 63.23 H new ATOM 187 N THR A 18 6.672 6.073 2.314 1.00 41.15 N ATOM 188 CA THR A 18 7.595 4.954 2.512 1.00 52.53 C ATOM 189 C THR A 18 6.942 3.742 3.190 1.00 72.34 C ATOM 190 O THR A 18 7.318 2.610 2.898 1.00 31.12 O ATOM 191 CB THR A 18 8.861 5.480 3.223 1.00 61.24 C ATOM 192 OG1 THR A 18 9.241 6.723 2.643 1.00 44.43 O ATOM 193 CG2 THR A 18 10.065 4.550 3.056 1.00 14.14 C ATOM 0 H THR A 18 7.057 6.947 2.673 1.00 41.15 H new ATOM 0 HA THR A 18 7.894 4.556 1.542 1.00 52.53 H new ATOM 0 HB THR A 18 8.608 5.561 4.280 1.00 61.24 H new ATOM 0 HG1 THR A 18 10.043 7.062 3.092 1.00 44.43 H new ATOM 0 HG21 THR A 18 10.925 4.971 3.577 1.00 14.14 H new ATOM 0 HG22 THR A 18 9.830 3.572 3.476 1.00 14.14 H new ATOM 0 HG23 THR A 18 10.299 4.444 1.997 1.00 14.14 H new ATOM 201 N GLY A 19 5.921 3.927 4.033 1.00 35.11 N ATOM 202 CA GLY A 19 5.245 2.800 4.672 1.00 12.54 C ATOM 203 C GLY A 19 4.285 2.101 3.702 1.00 20.24 C ATOM 204 O GLY A 19 3.627 1.118 4.056 1.00 2.31 O ATOM 0 H GLY A 19 5.548 4.842 4.286 1.00 35.11 H new ATOM 0 HA2 GLY A 19 5.986 2.086 5.031 1.00 12.54 H new ATOM 0 HA3 GLY A 19 4.692 3.152 5.543 1.00 12.54 H new ATOM 208 N CYS A 20 4.083 2.645 2.494 1.00 22.31 N ATOM 209 CA CYS A 20 3.211 2.064 1.501 1.00 64.45 C ATOM 210 C CYS A 20 3.852 0.748 1.057 1.00 34.11 C ATOM 211 O CYS A 20 4.975 0.721 0.573 1.00 11.51 O ATOM 212 CB CYS A 20 2.902 3.040 0.362 1.00 11.14 C ATOM 213 SG CYS A 20 1.522 2.508 -0.702 1.00 14.11 S ATOM 0 H CYS A 20 4.531 3.509 2.190 1.00 22.31 H new ATOM 0 HA CYS A 20 2.226 1.849 1.916 1.00 64.45 H new ATOM 0 HB2 CYS A 20 2.667 4.017 0.785 1.00 11.14 H new ATOM 0 HB3 CYS A 20 3.795 3.164 -0.251 1.00 11.14 H new ATOM 0 HG CYS A 20 1.328 3.392 -1.636 1.00 14.11 H new ATOM 218 N ARG A 21 3.096 -0.348 1.151 1.00 33.13 N ATOM 219 CA ARG A 21 3.575 -1.684 0.843 1.00 44.33 C ATOM 220 C ARG A 21 4.066 -1.880 -0.577 1.00 73.30 C ATOM 221 O ARG A 21 5.056 -2.565 -0.802 1.00 3.32 O ATOM 222 CB ARG A 21 2.455 -2.689 1.169 1.00 22.23 C ATOM 223 CG ARG A 21 1.961 -2.647 2.630 1.00 71.42 C ATOM 224 CD ARG A 21 2.985 -3.191 3.636 1.00 30.14 C ATOM 225 NE ARG A 21 2.657 -2.770 5.006 1.00 63.12 N ATOM 226 CZ ARG A 21 1.801 -3.344 5.859 1.00 11.12 C ATOM 227 NH1 ARG A 21 1.106 -4.423 5.525 1.00 72.23 N ATOM 228 NH2 ARG A 21 1.656 -2.793 7.053 1.00 0.23 N ATOM 0 H ARG A 21 2.121 -0.325 1.448 1.00 33.13 H new ATOM 0 HA ARG A 21 4.457 -1.850 1.461 1.00 44.33 H new ATOM 0 HB2 ARG A 21 1.610 -2.498 0.508 1.00 22.23 H new ATOM 0 HB3 ARG A 21 2.812 -3.695 0.948 1.00 22.23 H new ATOM 0 HG2 ARG A 21 1.715 -1.618 2.893 1.00 71.42 H new ATOM 0 HG3 ARG A 21 1.041 -3.225 2.711 1.00 71.42 H new ATOM 0 HD2 ARG A 21 3.009 -4.279 3.583 1.00 30.14 H new ATOM 0 HD3 ARG A 21 3.982 -2.837 3.372 1.00 30.14 H new ATOM 0 HE ARG A 21 3.141 -1.940 5.348 1.00 63.12 H new ATOM 0 HH11 ARG A 21 1.218 -4.835 4.599 1.00 72.23 H new ATOM 0 HH12 ARG A 21 0.460 -4.841 6.195 1.00 72.23 H new ATOM 0 HH21 ARG A 21 2.188 -1.958 7.297 1.00 0.23 H new ATOM 0 HH22 ARG A 21 1.012 -3.203 7.729 1.00 0.23 H new ATOM 242 N CYS A 22 3.382 -1.258 -1.531 1.00 33.13 N ATOM 243 CA CYS A 22 3.741 -1.438 -2.916 1.00 13.41 C ATOM 244 C CYS A 22 5.111 -0.891 -3.302 1.00 50.45 C ATOM 245 O CYS A 22 5.978 -1.631 -3.772 1.00 3.22 O ATOM 246 CB CYS A 22 2.644 -0.909 -3.837 1.00 23.40 C ATOM 247 SG CYS A 22 0.998 -1.537 -3.449 1.00 11.15 S ATOM 0 H CYS A 22 2.590 -0.636 -1.367 1.00 33.13 H new ATOM 0 HA CYS A 22 3.831 -2.516 -3.051 1.00 13.41 H new ATOM 0 HB2 CYS A 22 2.629 0.179 -3.781 1.00 23.40 H new ATOM 0 HB3 CYS A 22 2.889 -1.172 -4.866 1.00 23.40 H new ATOM 0 HG CYS A 22 0.642 -1.122 -2.269 1.00 11.15 H new ATOM 252 N THR A 23 5.268 0.418 -3.156 1.00 2.23 N ATOM 253 CA THR A 23 6.450 1.194 -3.467 1.00 34.21 C ATOM 254 C THR A 23 7.481 0.986 -2.352 1.00 21.03 C ATOM 255 O THR A 23 7.681 1.858 -1.504 1.00 63.21 O ATOM 256 CB THR A 23 5.956 2.642 -3.675 1.00 4.31 C ATOM 257 OG1 THR A 23 5.018 3.006 -2.667 1.00 10.21 O ATOM 258 CG2 THR A 23 5.226 2.774 -5.019 1.00 62.43 C ATOM 0 H THR A 23 4.516 1.002 -2.791 1.00 2.23 H new ATOM 0 HA THR A 23 6.972 0.895 -4.376 1.00 34.21 H new ATOM 0 HB THR A 23 6.835 3.286 -3.639 1.00 4.31 H new ATOM 0 HG1 THR A 23 4.719 3.927 -2.816 1.00 10.21 H new ATOM 0 HG21 THR A 23 4.885 3.801 -5.148 1.00 62.43 H new ATOM 0 HG22 THR A 23 5.906 2.513 -5.830 1.00 62.43 H new ATOM 0 HG23 THR A 23 4.368 2.102 -5.034 1.00 62.43 H new