USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 108 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 133:sc= -0.0792 USER MOD Set 1.2: A 5 LYS NZ :NH3+ -116:sc= 0.15 (180deg=-0.682) USER MOD Set 1.3: A 6 CYS SG : rot 105:sc= 0.568 USER MOD Set 1.4: A 8 LYS NZ :NH3+ -114:sc= -1.77 (180deg=-0.848) USER MOD Set 1.5: A 11 HIS : no HE2:sc= 0.378 K(o=-0.31,f=-3.1) USER MOD Set 1.6: A 16 CYS SG : rot 84:sc= 0.436 USER MOD Single : A 12 GLN : amide:sc= -0.195 K(o=-0.2,f=-2.1!) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 63:sc= 0.741 USER MOD ----------------------------------------------------------------- ATOM 30 N CYS A 3 -0.114 -5.399 -2.179 1.00 54.05 N ATOM 31 CA CYS A 3 -1.413 -5.877 -1.737 1.00 53.21 C ATOM 32 C CYS A 3 -1.417 -5.912 -0.208 1.00 22.15 C ATOM 33 O CYS A 3 -0.513 -5.408 0.459 1.00 42.35 O ATOM 34 CB CYS A 3 -1.749 -7.242 -2.340 1.00 73.23 C ATOM 35 SG CYS A 3 -3.482 -7.427 -2.904 1.00 53.04 S ATOM 0 HA CYS A 3 -2.191 -5.198 -2.086 1.00 53.21 H new ATOM 0 HB2 CYS A 3 -1.085 -7.423 -3.185 1.00 73.23 H new ATOM 0 HB3 CYS A 3 -1.539 -8.013 -1.599 1.00 73.23 H new ATOM 0 HG CYS A 3 -3.498 -7.949 -4.094 1.00 53.04 H new ATOM 40 N TRP A 4 -2.462 -6.524 0.337 1.00 1.14 N ATOM 41 CA TRP A 4 -2.610 -6.641 1.784 1.00 54.34 C ATOM 42 C TRP A 4 -2.530 -8.098 2.223 1.00 33.51 C ATOM 43 O TRP A 4 -2.241 -8.393 3.383 1.00 12.12 O ATOM 44 CB TRP A 4 -3.941 -6.033 2.231 1.00 3.31 C ATOM 45 CG TRP A 4 -5.131 -6.653 1.565 1.00 34.54 C ATOM 46 CD1 TRP A 4 -5.582 -6.410 0.299 1.00 21.43 C ATOM 47 CD2 TRP A 4 -6.024 -7.619 2.133 1.00 41.44 C ATOM 48 NE1 TRP A 4 -6.701 -7.166 0.045 1.00 21.32 N ATOM 49 CE2 TRP A 4 -6.992 -7.917 1.154 1.00 40.34 C ATOM 50 CE3 TRP A 4 -6.098 -8.262 3.371 1.00 15.40 C ATOM 51 CZ2 TRP A 4 -8.020 -8.828 1.378 1.00 75.15 C ATOM 52 CZ3 TRP A 4 -7.120 -9.166 3.592 1.00 51.42 C ATOM 53 CH2 TRP A 4 -8.069 -9.443 2.599 1.00 14.21 C ATOM 0 H TRP A 4 -3.219 -6.947 -0.200 1.00 1.14 H new ATOM 0 HA TRP A 4 -1.792 -6.094 2.254 1.00 54.34 H new ATOM 0 HB2 TRP A 4 -4.039 -6.145 3.311 1.00 3.31 H new ATOM 0 HB3 TRP A 4 -3.932 -4.963 2.021 1.00 3.31 H new ATOM 0 HD1 TRP A 4 -5.126 -5.724 -0.400 1.00 21.43 H new ATOM 0 HE1 TRP A 4 -7.229 -7.168 -0.827 1.00 21.32 H new ATOM 0 HE3 TRP A 4 -5.370 -8.056 4.142 1.00 15.40 H new ATOM 0 HZ2 TRP A 4 -8.753 -9.042 0.615 1.00 75.15 H new ATOM 0 HZ3 TRP A 4 -7.188 -9.667 4.546 1.00 51.42 H new ATOM 0 HH2 TRP A 4 -8.855 -10.156 2.802 1.00 14.21 H new ATOM 64 N LYS A 5 -2.788 -9.008 1.290 1.00 64.43 N ATOM 65 CA LYS A 5 -2.743 -10.437 1.580 1.00 52.41 C ATOM 66 C LYS A 5 -1.775 -11.152 0.644 1.00 64.13 C ATOM 67 O LYS A 5 -1.165 -12.156 1.013 1.00 35.53 O ATOM 68 CB LYS A 5 -4.140 -11.048 1.450 1.00 31.01 C ATOM 69 CG LYS A 5 -4.581 -11.258 0.012 1.00 51.41 C ATOM 70 CD LYS A 5 -4.918 -9.940 -0.666 1.00 11.03 C ATOM 71 CE LYS A 5 -6.241 -10.019 -1.412 1.00 34.25 C ATOM 72 NZ LYS A 5 -6.314 -11.222 -2.287 1.00 5.30 N1+ ATOM 0 H LYS A 5 -3.031 -8.781 0.326 1.00 64.43 H new ATOM 0 HA LYS A 5 -2.391 -10.564 2.604 1.00 52.41 H new ATOM 0 HB2 LYS A 5 -4.158 -12.006 1.970 1.00 31.01 H new ATOM 0 HB3 LYS A 5 -4.859 -10.399 1.951 1.00 31.01 H new ATOM 0 HG2 LYS A 5 -3.789 -11.761 -0.543 1.00 51.41 H new ATOM 0 HG3 LYS A 5 -5.452 -11.913 -0.011 1.00 51.41 H new ATOM 0 HD2 LYS A 5 -4.967 -9.148 0.081 1.00 11.03 H new ATOM 0 HD3 LYS A 5 -4.122 -9.674 -1.362 1.00 11.03 H new ATOM 0 HE2 LYS A 5 -7.061 -10.041 -0.695 1.00 34.25 H new ATOM 0 HE3 LYS A 5 -6.371 -9.122 -2.017 1.00 34.25 H new ATOM 0 HZ1 LYS A 5 -6.378 -10.925 -3.281 1.00 5.30 H new ATOM 0 HZ2 LYS A 5 -5.460 -11.801 -2.153 1.00 5.30 H new ATOM 0 HZ3 LYS A 5 -7.154 -11.782 -2.038 1.00 5.30 H new ATOM 86 N CYS A 6 -1.636 -10.628 -0.570 1.00 23.34 N ATOM 87 CA CYS A 6 -0.740 -11.216 -1.559 1.00 14.22 C ATOM 88 C CYS A 6 0.719 -10.975 -1.183 1.00 32.43 C ATOM 89 O CYS A 6 1.252 -9.885 -1.386 1.00 32.35 O ATOM 90 CB CYS A 6 -1.024 -10.632 -2.944 1.00 71.34 C ATOM 91 SG CYS A 6 -2.746 -10.841 -3.501 1.00 13.45 S ATOM 0 H CYS A 6 -2.133 -9.797 -0.892 1.00 23.34 H new ATOM 0 HA CYS A 6 -0.918 -12.291 -1.581 1.00 14.22 H new ATOM 0 HB2 CYS A 6 -0.783 -9.569 -2.935 1.00 71.34 H new ATOM 0 HB3 CYS A 6 -0.359 -11.103 -3.668 1.00 71.34 H new ATOM 0 HG CYS A 6 -3.372 -9.705 -3.412 1.00 13.45 H new ATOM 96 N GLY A 7 1.360 -12.003 -0.633 1.00 53.31 N ATOM 97 CA GLY A 7 2.751 -11.883 -0.237 1.00 72.44 C ATOM 98 C GLY A 7 3.632 -11.378 -1.362 1.00 63.44 C ATOM 99 O GLY A 7 4.624 -10.688 -1.123 1.00 74.41 O ATOM 0 H GLY A 7 0.941 -12.916 -0.455 1.00 53.31 H new ATOM 0 HA2 GLY A 7 2.827 -11.204 0.612 1.00 72.44 H new ATOM 0 HA3 GLY A 7 3.115 -12.854 0.098 1.00 72.44 H new ATOM 103 N LYS A 8 3.273 -11.724 -2.594 1.00 51.41 N ATOM 104 CA LYS A 8 4.038 -11.302 -3.761 1.00 52.35 C ATOM 105 C LYS A 8 4.266 -9.794 -3.746 1.00 42.34 C ATOM 106 O LYS A 8 5.350 -9.318 -4.082 1.00 62.23 O ATOM 107 CB LYS A 8 3.311 -11.705 -5.046 1.00 72.33 C ATOM 108 CG LYS A 8 1.819 -11.422 -5.016 1.00 11.53 C ATOM 109 CD LYS A 8 1.205 -11.517 -6.402 1.00 74.12 C ATOM 110 CE LYS A 8 1.692 -10.395 -7.306 1.00 61.44 C ATOM 111 NZ LYS A 8 1.466 -9.055 -6.698 1.00 44.02 N1+ ATOM 0 H LYS A 8 2.456 -12.296 -2.810 1.00 51.41 H new ATOM 0 HA LYS A 8 5.008 -11.799 -3.728 1.00 52.35 H new ATOM 0 HB2 LYS A 8 3.756 -11.173 -5.887 1.00 72.33 H new ATOM 0 HB3 LYS A 8 3.467 -12.769 -5.223 1.00 72.33 H new ATOM 0 HG2 LYS A 8 1.327 -12.131 -4.350 1.00 11.53 H new ATOM 0 HG3 LYS A 8 1.645 -10.427 -4.607 1.00 11.53 H new ATOM 0 HD2 LYS A 8 1.457 -12.480 -6.847 1.00 74.12 H new ATOM 0 HD3 LYS A 8 0.119 -11.477 -6.323 1.00 74.12 H new ATOM 0 HE2 LYS A 8 2.755 -10.527 -7.508 1.00 61.44 H new ATOM 0 HE3 LYS A 8 1.176 -10.451 -8.264 1.00 61.44 H new ATOM 0 HZ1 LYS A 8 0.768 -8.531 -7.263 1.00 44.02 H new ATOM 0 HZ2 LYS A 8 1.110 -9.170 -5.728 1.00 44.02 H new ATOM 0 HZ3 LYS A 8 2.362 -8.527 -6.678 1.00 44.02 H new ATOM 125 N GLU A 9 3.238 -9.048 -3.353 1.00 43.24 N ATOM 126 CA GLU A 9 3.329 -7.594 -3.294 1.00 40.43 C ATOM 127 C GLU A 9 3.841 -7.026 -4.615 1.00 72.33 C ATOM 128 O GLU A 9 5.043 -6.840 -4.799 1.00 72.34 O ATOM 129 CB GLU A 9 4.251 -7.164 -2.151 1.00 14.00 C ATOM 130 CG GLU A 9 3.646 -7.369 -0.772 1.00 63.41 C ATOM 131 CD GLU A 9 4.170 -6.377 0.248 1.00 31.31 C ATOM 132 OE1 GLU A 9 5.302 -5.882 0.068 1.00 30.23 O ATOM 133 OE2 GLU A 9 3.446 -6.096 1.227 1.00 45.04 O ATOM 0 H GLU A 9 2.334 -9.426 -3.071 1.00 43.24 H new ATOM 0 HA GLU A 9 2.329 -7.201 -3.112 1.00 40.43 H new ATOM 0 HB2 GLU A 9 5.183 -7.725 -2.217 1.00 14.00 H new ATOM 0 HB3 GLU A 9 4.503 -6.111 -2.275 1.00 14.00 H new ATOM 0 HG2 GLU A 9 2.562 -7.278 -0.838 1.00 63.41 H new ATOM 0 HG3 GLU A 9 3.861 -8.382 -0.432 1.00 63.41 H new ATOM 140 N GLY A 10 2.918 -6.754 -5.533 1.00 12.21 N ATOM 141 CA GLY A 10 3.294 -6.211 -6.825 1.00 62.42 C ATOM 142 C GLY A 10 2.223 -5.313 -7.411 1.00 71.23 C ATOM 143 O GLY A 10 2.521 -4.241 -7.938 1.00 65.04 O ATOM 0 H GLY A 10 1.917 -6.900 -5.405 1.00 12.21 H new ATOM 0 HA2 GLY A 10 4.221 -5.647 -6.722 1.00 62.42 H new ATOM 0 HA3 GLY A 10 3.494 -7.030 -7.515 1.00 62.42 H new ATOM 147 N HIS A 11 0.971 -5.751 -7.321 1.00 61.23 N ATOM 148 CA HIS A 11 -0.149 -4.979 -7.848 1.00 63.32 C ATOM 149 C HIS A 11 -0.885 -4.255 -6.725 1.00 51.34 C ATOM 150 O HIS A 11 -0.457 -4.282 -5.572 1.00 32.21 O ATOM 151 CB HIS A 11 -1.116 -5.893 -8.602 1.00 3.04 C ATOM 152 CG HIS A 11 -1.599 -7.055 -7.789 1.00 4.53 C ATOM 153 ND1 HIS A 11 -1.148 -8.344 -7.977 1.00 71.11 N ATOM 154 CD2 HIS A 11 -2.497 -7.115 -6.778 1.00 60.31 C ATOM 155 CE1 HIS A 11 -1.750 -9.148 -7.119 1.00 23.12 C ATOM 156 NE2 HIS A 11 -2.573 -8.427 -6.379 1.00 71.12 N ATOM 0 H HIS A 11 0.707 -6.636 -6.888 1.00 61.23 H new ATOM 0 HA HIS A 11 0.247 -4.234 -8.538 1.00 63.32 H new ATOM 0 HB2 HIS A 11 -1.975 -5.308 -8.930 1.00 3.04 H new ATOM 0 HB3 HIS A 11 -0.624 -6.268 -9.500 1.00 3.04 H new ATOM 0 HD1 HIS A 11 -0.457 -8.632 -8.670 1.00 71.11 H new ATOM 0 HD2 HIS A 11 -3.050 -6.286 -6.363 1.00 60.31 H new ATOM 0 HE1 HIS A 11 -1.596 -10.214 -7.037 1.00 23.12 H new ATOM 164 N GLN A 12 -1.993 -3.607 -7.072 1.00 61.32 N ATOM 165 CA GLN A 12 -2.787 -2.874 -6.093 1.00 60.52 C ATOM 166 C GLN A 12 -3.945 -3.726 -5.584 1.00 71.31 C ATOM 167 O GLN A 12 -4.517 -4.522 -6.329 1.00 21.14 O ATOM 168 CB GLN A 12 -3.322 -1.579 -6.706 1.00 70.10 C ATOM 169 CG GLN A 12 -4.380 -0.895 -5.855 1.00 5.21 C ATOM 170 CD GLN A 12 -4.379 0.612 -6.023 1.00 71.23 C ATOM 171 OE1 GLN A 12 -3.613 1.159 -6.817 1.00 53.11 O ATOM 172 NE2 GLN A 12 -5.240 1.292 -5.275 1.00 73.43 N ATOM 0 H GLN A 12 -2.361 -3.575 -8.023 1.00 61.32 H new ATOM 0 HA GLN A 12 -2.142 -2.629 -5.249 1.00 60.52 H new ATOM 0 HB2 GLN A 12 -2.492 -0.890 -6.862 1.00 70.10 H new ATOM 0 HB3 GLN A 12 -3.743 -1.798 -7.687 1.00 70.10 H new ATOM 0 HG2 GLN A 12 -5.362 -1.286 -6.120 1.00 5.21 H new ATOM 0 HG3 GLN A 12 -4.212 -1.140 -4.806 1.00 5.21 H new ATOM 0 HE21 GLN A 12 -5.856 0.798 -4.630 1.00 73.43 H new ATOM 0 HE22 GLN A 12 -5.285 2.309 -5.345 1.00 73.43 H new ATOM 181 N MET A 13 -4.285 -3.554 -4.311 1.00 51.20 N ATOM 182 CA MET A 13 -5.376 -4.307 -3.703 1.00 10.30 C ATOM 183 C MET A 13 -6.688 -4.053 -4.439 1.00 21.21 C ATOM 184 O MET A 13 -7.478 -4.972 -4.655 1.00 34.23 O ATOM 185 CB MET A 13 -5.524 -3.930 -2.228 1.00 13.33 C ATOM 186 CG MET A 13 -5.812 -2.454 -2.004 1.00 2.04 C ATOM 187 SD MET A 13 -5.619 -1.963 -0.279 1.00 53.03 S ATOM 188 CE MET A 13 -7.099 -2.669 0.441 1.00 55.20 C ATOM 0 H MET A 13 -3.821 -2.900 -3.681 1.00 51.20 H new ATOM 0 HA MET A 13 -5.138 -5.368 -3.777 1.00 10.30 H new ATOM 0 HB2 MET A 13 -6.329 -4.520 -1.790 1.00 13.33 H new ATOM 0 HB3 MET A 13 -4.609 -4.198 -1.699 1.00 13.33 H new ATOM 0 HG2 MET A 13 -5.142 -1.859 -2.624 1.00 2.04 H new ATOM 0 HG3 MET A 13 -6.828 -2.233 -2.329 1.00 2.04 H new ATOM 0 HE1 MET A 13 -7.125 -2.450 1.508 1.00 55.20 H new ATOM 0 HE2 MET A 13 -7.978 -2.239 -0.039 1.00 55.20 H new ATOM 0 HE3 MET A 13 -7.096 -3.749 0.292 1.00 55.20 H new ATOM 198 N LYS A 14 -6.914 -2.801 -4.822 1.00 62.21 N ATOM 199 CA LYS A 14 -8.129 -2.426 -5.535 1.00 33.12 C ATOM 200 C LYS A 14 -8.242 -3.184 -6.854 1.00 14.03 C ATOM 201 O LYS A 14 -9.340 -3.532 -7.288 1.00 74.13 O ATOM 202 CB LYS A 14 -8.146 -0.919 -5.797 1.00 54.45 C ATOM 203 CG LYS A 14 -9.505 -0.391 -6.224 1.00 73.04 C ATOM 204 CD LYS A 14 -9.727 -0.565 -7.718 1.00 2.44 C ATOM 205 CE LYS A 14 -10.561 0.570 -8.293 1.00 32.41 C ATOM 206 NZ LYS A 14 -11.284 0.156 -9.528 1.00 24.24 N1+ ATOM 0 H LYS A 14 -6.271 -2.028 -4.650 1.00 62.21 H new ATOM 0 HA LYS A 14 -8.983 -2.690 -4.911 1.00 33.12 H new ATOM 0 HB2 LYS A 14 -7.831 -0.398 -4.893 1.00 54.45 H new ATOM 0 HB3 LYS A 14 -7.415 -0.685 -6.571 1.00 54.45 H new ATOM 0 HG2 LYS A 14 -10.288 -0.914 -5.676 1.00 73.04 H new ATOM 0 HG3 LYS A 14 -9.584 0.665 -5.964 1.00 73.04 H new ATOM 0 HD2 LYS A 14 -8.764 -0.605 -8.228 1.00 2.44 H new ATOM 0 HD3 LYS A 14 -10.226 -1.516 -7.905 1.00 2.44 H new ATOM 0 HE2 LYS A 14 -11.280 0.906 -7.546 1.00 32.41 H new ATOM 0 HE3 LYS A 14 -9.914 1.418 -8.518 1.00 32.41 H new ATOM 0 HZ1 LYS A 14 -11.841 0.957 -9.889 1.00 24.24 H new ATOM 0 HZ2 LYS A 14 -10.597 -0.141 -10.250 1.00 24.24 H new ATOM 0 HZ3 LYS A 14 -11.920 -0.637 -9.309 1.00 24.24 H new ATOM 220 N ASP A 15 -7.101 -3.437 -7.485 1.00 33.32 N ATOM 221 CA ASP A 15 -7.072 -4.157 -8.753 1.00 53.51 C ATOM 222 C ASP A 15 -6.740 -5.629 -8.535 1.00 71.42 C ATOM 223 O ASP A 15 -6.577 -6.388 -9.491 1.00 62.12 O ATOM 224 CB ASP A 15 -6.050 -3.525 -9.699 1.00 3.31 C ATOM 225 CG ASP A 15 -6.206 -2.020 -9.799 1.00 72.13 C ATOM 226 OD1 ASP A 15 -6.974 -1.560 -10.671 1.00 5.23 O ATOM 227 OD2 ASP A 15 -5.562 -1.303 -9.006 1.00 10.12 O ATOM 0 H ASP A 15 -6.184 -3.154 -7.139 1.00 33.32 H new ATOM 0 HA ASP A 15 -8.062 -4.090 -9.203 1.00 53.51 H new ATOM 0 HB2 ASP A 15 -5.044 -3.761 -9.352 1.00 3.31 H new ATOM 0 HB3 ASP A 15 -6.157 -3.965 -10.691 1.00 3.31 H new ATOM 232 N CYS A 16 -6.640 -6.027 -7.271 1.00 73.43 N ATOM 233 CA CYS A 16 -6.326 -7.409 -6.927 1.00 1.54 C ATOM 234 C CYS A 16 -7.434 -8.350 -7.389 1.00 20.31 C ATOM 235 O CYS A 16 -8.615 -8.004 -7.351 1.00 33.21 O ATOM 236 CB CYS A 16 -6.122 -7.546 -5.416 1.00 52.54 C ATOM 237 SG CYS A 16 -5.763 -9.244 -4.866 1.00 32.53 S ATOM 0 H CYS A 16 -6.772 -5.412 -6.468 1.00 73.43 H new ATOM 0 HA CYS A 16 -5.404 -7.684 -7.438 1.00 1.54 H new ATOM 0 HB2 CYS A 16 -5.303 -6.896 -5.110 1.00 52.54 H new ATOM 0 HB3 CYS A 16 -7.018 -7.192 -4.906 1.00 52.54 H new ATOM 0 HG CYS A 16 -4.493 -9.484 -5.001 1.00 32.53 H new ATOM 242 N THR A 17 -7.045 -9.544 -7.826 1.00 24.12 N ATOM 243 CA THR A 17 -8.003 -10.536 -8.296 1.00 53.23 C ATOM 244 C THR A 17 -8.452 -11.448 -7.161 1.00 33.51 C ATOM 245 O THR A 17 -8.519 -12.667 -7.322 1.00 0.44 O ATOM 246 CB THR A 17 -7.411 -11.397 -9.428 1.00 53.31 C ATOM 247 OG1 THR A 17 -6.473 -12.336 -8.890 1.00 55.42 O ATOM 248 CG2 THR A 17 -6.724 -10.525 -10.468 1.00 41.11 C ATOM 0 H THR A 17 -6.072 -9.847 -7.864 1.00 24.12 H new ATOM 0 HA THR A 17 -8.863 -9.987 -8.679 1.00 53.23 H new ATOM 0 HB THR A 17 -8.227 -11.935 -9.910 1.00 53.31 H new ATOM 0 HG1 THR A 17 -6.936 -12.947 -8.279 1.00 55.42 H new ATOM 0 HG21 THR A 17 -6.314 -11.155 -11.257 1.00 41.11 H new ATOM 0 HG22 THR A 17 -7.447 -9.831 -10.896 1.00 41.11 H new ATOM 0 HG23 THR A 17 -5.918 -9.963 -9.996 1.00 41.11 H new