USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=6 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 -57:sc= 0.779 USER MOD Set 1.2: A 5 LYS NZ :NH3+ -117:sc= 0.117 (180deg=-0.827) USER MOD Set 1.3: A 6 CYS SG : rot 113:sc= 0.691 USER MOD Set 1.4: A 8 LYS NZ :NH3+ -139:sc= -2.04! (180deg=-2.67) USER MOD Set 1.5: A 11 HIS : no HD1:sc= -0.272 K(o=-0.34,f=-0.99) USER MOD Set 1.6: A 16 CYS SG : rot 148:sc= 0.383 USER MOD Single : A 12 GLN : amide:sc= -0.582 K(o=-0.58,f=-0.031) 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 -54:sc= 0.894 USER MOD ----------------------------------------------------------------- ATOM 30 N CYS A 3 0.280 -5.672 -2.201 1.00 31.03 N ATOM 31 CA CYS A 3 -0.975 -6.234 -1.732 1.00 74.11 C ATOM 32 C CYS A 3 -0.975 -6.202 -0.203 1.00 12.45 C ATOM 33 O CYS A 3 -0.148 -5.550 0.436 1.00 72.52 O ATOM 34 CB CYS A 3 -1.199 -7.648 -2.273 1.00 10.21 C ATOM 35 SG CYS A 3 -2.903 -7.988 -2.852 1.00 53.33 S ATOM 0 HA CYS A 3 -1.806 -5.636 -2.107 1.00 74.11 H new ATOM 0 HB2 CYS A 3 -0.509 -7.819 -3.099 1.00 10.21 H new ATOM 0 HB3 CYS A 3 -0.946 -8.365 -1.492 1.00 10.21 H new ATOM 0 HG CYS A 3 -3.742 -7.769 -1.884 1.00 53.33 H new ATOM 40 N TRP A 4 -1.928 -6.924 0.374 1.00 33.34 N ATOM 41 CA TRP A 4 -2.061 -6.996 1.825 1.00 4.32 C ATOM 42 C TRP A 4 -1.810 -8.414 2.325 1.00 35.15 C ATOM 43 O TRP A 4 -1.504 -8.624 3.499 1.00 32.43 O ATOM 44 CB TRP A 4 -3.452 -6.528 2.255 1.00 73.25 C ATOM 45 CG TRP A 4 -4.563 -7.313 1.625 1.00 71.02 C ATOM 46 CD1 TRP A 4 -5.027 -7.196 0.346 1.00 45.35 C ATOM 47 CD2 TRP A 4 -5.351 -8.334 2.247 1.00 64.11 C ATOM 48 NE1 TRP A 4 -6.055 -8.082 0.135 1.00 61.41 N ATOM 49 CE2 TRP A 4 -6.272 -8.793 1.286 1.00 73.04 C ATOM 50 CE3 TRP A 4 -5.366 -8.907 3.521 1.00 5.14 C ATOM 51 CZ2 TRP A 4 -7.198 -9.796 1.562 1.00 41.25 C ATOM 52 CZ3 TRP A 4 -6.285 -9.902 3.794 1.00 50.12 C ATOM 53 CH2 TRP A 4 -7.190 -10.339 2.818 1.00 53.24 C ATOM 0 H TRP A 4 -2.621 -7.468 -0.140 1.00 33.34 H new ATOM 0 HA TRP A 4 -1.313 -6.338 2.266 1.00 4.32 H new ATOM 0 HB2 TRP A 4 -3.534 -6.602 3.339 1.00 73.25 H new ATOM 0 HB3 TRP A 4 -3.569 -5.475 1.998 1.00 73.25 H new ATOM 0 HD1 TRP A 4 -4.642 -6.508 -0.392 1.00 45.35 H new ATOM 0 HE1 TRP A 4 -6.573 -8.193 -0.737 1.00 61.41 H new ATOM 0 HE3 TRP A 4 -4.671 -8.578 4.280 1.00 5.14 H new ATOM 0 HZ2 TRP A 4 -7.898 -10.133 0.811 1.00 41.25 H new ATOM 0 HZ3 TRP A 4 -6.306 -10.350 4.776 1.00 50.12 H new ATOM 0 HH2 TRP A 4 -7.895 -11.120 3.062 1.00 53.24 H new ATOM 64 N LYS A 5 -1.942 -9.385 1.428 1.00 34.23 N ATOM 65 CA LYS A 5 -1.729 -10.785 1.778 1.00 52.42 C ATOM 66 C LYS A 5 -0.684 -11.420 0.866 1.00 10.15 C ATOM 67 O LYS A 5 0.058 -12.310 1.282 1.00 24.02 O ATOM 68 CB LYS A 5 -3.044 -11.562 1.682 1.00 13.55 C ATOM 69 CG LYS A 5 -3.443 -11.910 0.259 1.00 53.41 C ATOM 70 CD LYS A 5 -3.897 -10.680 -0.509 1.00 54.15 C ATOM 71 CE LYS A 5 -5.239 -10.910 -1.187 1.00 73.44 C ATOM 72 NZ LYS A 5 -5.260 -12.184 -1.958 1.00 63.33 N1+ ATOM 0 H LYS A 5 -2.196 -9.228 0.453 1.00 34.23 H new ATOM 0 HA LYS A 5 -1.364 -10.826 2.804 1.00 52.42 H new ATOM 0 HB2 LYS A 5 -2.956 -12.481 2.261 1.00 13.55 H new ATOM 0 HB3 LYS A 5 -3.839 -10.972 2.139 1.00 13.55 H new ATOM 0 HG2 LYS A 5 -2.599 -12.370 -0.255 1.00 53.41 H new ATOM 0 HG3 LYS A 5 -4.246 -12.647 0.275 1.00 53.41 H new ATOM 0 HD2 LYS A 5 -3.973 -9.832 0.172 1.00 54.15 H new ATOM 0 HD3 LYS A 5 -3.149 -10.421 -1.259 1.00 54.15 H new ATOM 0 HE2 LYS A 5 -6.028 -10.928 -0.435 1.00 73.44 H new ATOM 0 HE3 LYS A 5 -5.455 -10.077 -1.856 1.00 73.44 H new ATOM 0 HZ1 LYS A 5 -5.400 -11.977 -2.967 1.00 63.33 H new ATOM 0 HZ2 LYS A 5 -4.356 -12.683 -1.829 1.00 63.33 H new ATOM 0 HZ3 LYS A 5 -6.038 -12.784 -1.616 1.00 63.33 H new ATOM 86 N CYS A 6 -0.630 -10.956 -0.378 1.00 32.33 N ATOM 87 CA CYS A 6 0.325 -11.478 -1.348 1.00 54.10 C ATOM 88 C CYS A 6 1.758 -11.229 -0.888 1.00 63.23 C ATOM 89 O CYS A 6 2.505 -12.167 -0.614 1.00 30.54 O ATOM 90 CB CYS A 6 0.097 -10.833 -2.716 1.00 50.44 C ATOM 91 SG CYS A 6 -1.546 -11.163 -3.430 1.00 52.02 S ATOM 0 H CYS A 6 -1.237 -10.219 -0.738 1.00 32.33 H new ATOM 0 HA CYS A 6 0.171 -12.554 -1.431 1.00 54.10 H new ATOM 0 HB2 CYS A 6 0.232 -9.755 -2.624 1.00 50.44 H new ATOM 0 HB3 CYS A 6 0.860 -11.192 -3.407 1.00 50.44 H new ATOM 0 HG CYS A 6 -2.225 -10.056 -3.487 1.00 52.02 H new ATOM 96 N GLY A 7 2.136 -9.957 -0.807 1.00 14.31 N ATOM 97 CA GLY A 7 3.478 -9.607 -0.380 1.00 52.12 C ATOM 98 C GLY A 7 4.426 -9.415 -1.547 1.00 72.03 C ATOM 99 O GLY A 7 5.341 -8.593 -1.486 1.00 35.32 O ATOM 0 H GLY A 7 1.536 -9.162 -1.030 1.00 14.31 H new ATOM 0 HA2 GLY A 7 3.441 -8.690 0.209 1.00 52.12 H new ATOM 0 HA3 GLY A 7 3.864 -10.390 0.273 1.00 52.12 H new ATOM 103 N LYS A 8 4.209 -10.176 -2.615 1.00 22.24 N ATOM 104 CA LYS A 8 5.051 -10.088 -3.802 1.00 10.51 C ATOM 105 C LYS A 8 5.174 -8.643 -4.275 1.00 11.40 C ATOM 106 O LYS A 8 6.186 -8.256 -4.859 1.00 14.33 O ATOM 107 CB LYS A 8 4.478 -10.956 -4.924 1.00 43.13 C ATOM 108 CG LYS A 8 2.972 -10.838 -5.076 1.00 34.20 C ATOM 109 CD LYS A 8 2.537 -11.058 -6.515 1.00 42.34 C ATOM 110 CE LYS A 8 2.666 -9.784 -7.337 1.00 22.11 C ATOM 111 NZ LYS A 8 1.820 -8.686 -6.794 1.00 53.20 N1+ ATOM 0 H LYS A 8 3.456 -10.861 -2.682 1.00 22.24 H new ATOM 0 HA LYS A 8 6.044 -10.452 -3.541 1.00 10.51 H new ATOM 0 HB2 LYS A 8 4.952 -10.678 -5.865 1.00 43.13 H new ATOM 0 HB3 LYS A 8 4.735 -11.998 -4.733 1.00 43.13 H new ATOM 0 HG2 LYS A 8 2.482 -11.568 -4.431 1.00 34.20 H new ATOM 0 HG3 LYS A 8 2.648 -9.852 -4.744 1.00 34.20 H new ATOM 0 HD2 LYS A 8 3.144 -11.845 -6.963 1.00 42.34 H new ATOM 0 HD3 LYS A 8 1.503 -11.402 -6.535 1.00 42.34 H new ATOM 0 HE2 LYS A 8 3.708 -9.466 -7.352 1.00 22.11 H new ATOM 0 HE3 LYS A 8 2.379 -9.987 -8.369 1.00 22.11 H new ATOM 0 HZ1 LYS A 8 1.371 -8.173 -7.579 1.00 53.20 H new ATOM 0 HZ2 LYS A 8 1.085 -9.087 -6.177 1.00 53.20 H new ATOM 0 HZ3 LYS A 8 2.412 -8.030 -6.246 1.00 53.20 H new ATOM 125 N GLU A 9 4.138 -7.850 -4.018 1.00 31.22 N ATOM 126 CA GLU A 9 4.132 -6.448 -4.418 1.00 10.15 C ATOM 127 C GLU A 9 4.267 -6.313 -5.932 1.00 22.25 C ATOM 128 O GLU A 9 5.363 -6.424 -6.480 1.00 73.22 O ATOM 129 CB GLU A 9 5.267 -5.692 -3.724 1.00 1.12 C ATOM 130 CG GLU A 9 5.172 -5.708 -2.207 1.00 74.14 C ATOM 131 CD GLU A 9 6.514 -5.940 -1.541 1.00 12.42 C ATOM 132 OE1 GLU A 9 7.541 -5.525 -2.118 1.00 22.25 O ATOM 133 OE2 GLU A 9 6.537 -6.535 -0.443 1.00 41.15 O ATOM 0 H GLU A 9 3.293 -8.155 -3.535 1.00 31.22 H new ATOM 0 HA GLU A 9 3.178 -6.015 -4.116 1.00 10.15 H new ATOM 0 HB2 GLU A 9 6.220 -6.128 -4.024 1.00 1.12 H new ATOM 0 HB3 GLU A 9 5.267 -4.658 -4.069 1.00 1.12 H new ATOM 0 HG2 GLU A 9 4.759 -4.760 -1.863 1.00 74.14 H new ATOM 0 HG3 GLU A 9 4.478 -6.489 -1.898 1.00 74.14 H new ATOM 140 N GLY A 10 3.144 -6.074 -6.601 1.00 52.53 N ATOM 141 CA GLY A 10 3.158 -5.928 -8.045 1.00 74.32 C ATOM 142 C GLY A 10 1.869 -5.336 -8.581 1.00 3.23 C ATOM 143 O GLY A 10 1.887 -4.535 -9.516 1.00 62.33 O ATOM 0 H GLY A 10 2.225 -5.979 -6.169 1.00 52.53 H new ATOM 0 HA2 GLY A 10 3.994 -5.292 -8.335 1.00 74.32 H new ATOM 0 HA3 GLY A 10 3.325 -6.902 -8.504 1.00 74.32 H new ATOM 147 N HIS A 11 0.747 -5.730 -7.988 1.00 31.43 N ATOM 148 CA HIS A 11 -0.557 -5.234 -8.412 1.00 13.52 C ATOM 149 C HIS A 11 -1.285 -4.559 -7.253 1.00 2.22 C ATOM 150 O HIS A 11 -0.725 -4.394 -6.169 1.00 72.22 O ATOM 151 CB HIS A 11 -1.407 -6.378 -8.966 1.00 0.43 C ATOM 152 CG HIS A 11 -1.576 -7.516 -8.008 1.00 21.53 C ATOM 153 ND1 HIS A 11 -0.911 -8.717 -8.141 1.00 75.35 N ATOM 154 CD2 HIS A 11 -2.338 -7.632 -6.895 1.00 54.13 C ATOM 155 CE1 HIS A 11 -1.259 -9.523 -7.154 1.00 13.21 C ATOM 156 NE2 HIS A 11 -2.124 -8.888 -6.383 1.00 41.12 N ATOM 0 H HIS A 11 0.715 -6.391 -7.212 1.00 31.43 H new ATOM 0 HA HIS A 11 -0.399 -4.496 -9.198 1.00 13.52 H new ATOM 0 HB2 HIS A 11 -2.390 -5.992 -9.236 1.00 0.43 H new ATOM 0 HB3 HIS A 11 -0.948 -6.750 -9.882 1.00 0.43 H new ATOM 0 HD2 HIS A 11 -2.993 -6.877 -6.486 1.00 54.13 H new ATOM 0 HE1 HIS A 11 -0.898 -10.530 -7.003 1.00 13.21 H new ATOM 0 HE2 HIS A 11 -2.562 -9.269 -5.544 1.00 41.12 H new ATOM 164 N GLN A 12 -2.533 -4.170 -7.490 1.00 75.30 N ATOM 165 CA GLN A 12 -3.336 -3.512 -6.466 1.00 21.22 C ATOM 166 C GLN A 12 -4.282 -4.503 -5.795 1.00 40.14 C ATOM 167 O GLN A 12 -4.875 -5.355 -6.457 1.00 42.41 O ATOM 168 CB GLN A 12 -4.135 -2.359 -7.076 1.00 64.33 C ATOM 169 CG GLN A 12 -5.173 -1.772 -6.134 1.00 24.13 C ATOM 170 CD GLN A 12 -5.410 -0.294 -6.375 1.00 33.41 C ATOM 171 OE1 GLN A 12 -4.508 0.527 -6.207 1.00 72.24 O ATOM 172 NE2 GLN A 12 -6.629 0.052 -6.771 1.00 14.51 N ATOM 0 H GLN A 12 -3.010 -4.299 -8.382 1.00 75.30 H new ATOM 0 HA GLN A 12 -2.659 -3.115 -5.710 1.00 21.22 H new ATOM 0 HB2 GLN A 12 -3.446 -1.571 -7.380 1.00 64.33 H new ATOM 0 HB3 GLN A 12 -4.634 -2.712 -7.979 1.00 64.33 H new ATOM 0 HG2 GLN A 12 -6.113 -2.311 -6.254 1.00 24.13 H new ATOM 0 HG3 GLN A 12 -4.849 -1.921 -5.104 1.00 24.13 H new ATOM 0 HE21 GLN A 12 -7.346 -0.662 -6.897 1.00 14.51 H new ATOM 0 HE22 GLN A 12 -6.848 1.032 -6.949 1.00 14.51 H new ATOM 181 N MET A 13 -4.418 -4.385 -4.479 1.00 21.44 N ATOM 182 CA MET A 13 -5.293 -5.271 -3.719 1.00 51.21 C ATOM 183 C MET A 13 -6.703 -5.273 -4.302 1.00 2.21 C ATOM 184 O MET A 13 -7.366 -6.309 -4.346 1.00 33.04 O ATOM 185 CB MET A 13 -5.336 -4.844 -2.251 1.00 13.43 C ATOM 186 CG MET A 13 -5.587 -3.357 -2.058 1.00 5.34 C ATOM 187 SD MET A 13 -4.260 -2.542 -1.148 1.00 40.53 S ATOM 188 CE MET A 13 -4.985 -0.928 -0.866 1.00 62.11 C ATOM 0 H MET A 13 -3.934 -3.685 -3.916 1.00 21.44 H new ATOM 0 HA MET A 13 -4.891 -6.282 -3.784 1.00 51.21 H new ATOM 0 HB2 MET A 13 -6.118 -5.406 -1.740 1.00 13.43 H new ATOM 0 HB3 MET A 13 -4.392 -5.109 -1.776 1.00 13.43 H new ATOM 0 HG2 MET A 13 -5.699 -2.882 -3.032 1.00 5.34 H new ATOM 0 HG3 MET A 13 -6.527 -3.217 -1.525 1.00 5.34 H new ATOM 0 HE1 MET A 13 -4.283 -0.305 -0.312 1.00 62.11 H new ATOM 0 HE2 MET A 13 -5.210 -0.458 -1.823 1.00 62.11 H new ATOM 0 HE3 MET A 13 -5.904 -1.038 -0.291 1.00 62.11 H new ATOM 198 N LYS A 14 -7.155 -4.106 -4.749 1.00 31.14 N ATOM 199 CA LYS A 14 -8.486 -3.973 -5.330 1.00 3.31 C ATOM 200 C LYS A 14 -8.626 -4.844 -6.574 1.00 43.21 C ATOM 201 O LYS A 14 -9.691 -5.404 -6.834 1.00 64.15 O ATOM 202 CB LYS A 14 -8.766 -2.510 -5.684 1.00 23.41 C ATOM 203 CG LYS A 14 -10.245 -2.174 -5.754 1.00 72.10 C ATOM 204 CD LYS A 14 -10.804 -2.403 -7.148 1.00 63.45 C ATOM 205 CE LYS A 14 -12.323 -2.473 -7.136 1.00 10.01 C ATOM 206 NZ LYS A 14 -12.860 -3.089 -8.381 1.00 14.42 N1+ ATOM 0 H LYS A 14 -6.619 -3.239 -4.720 1.00 31.14 H new ATOM 0 HA LYS A 14 -9.214 -4.307 -4.590 1.00 3.31 H new ATOM 0 HB2 LYS A 14 -8.291 -1.868 -4.942 1.00 23.41 H new ATOM 0 HB3 LYS A 14 -8.304 -2.283 -6.645 1.00 23.41 H new ATOM 0 HG2 LYS A 14 -10.792 -2.786 -5.037 1.00 72.10 H new ATOM 0 HG3 LYS A 14 -10.397 -1.134 -5.467 1.00 72.10 H new ATOM 0 HD2 LYS A 14 -10.481 -1.597 -7.807 1.00 63.45 H new ATOM 0 HD3 LYS A 14 -10.399 -3.329 -7.555 1.00 63.45 H new ATOM 0 HE2 LYS A 14 -12.653 -3.051 -6.273 1.00 10.01 H new ATOM 0 HE3 LYS A 14 -12.732 -1.469 -7.022 1.00 10.01 H new ATOM 0 HZ1 LYS A 14 -13.899 -3.118 -8.334 1.00 14.42 H new ATOM 0 HZ2 LYS A 14 -12.567 -2.523 -9.203 1.00 14.42 H new ATOM 0 HZ3 LYS A 14 -12.490 -4.056 -8.477 1.00 14.42 H new ATOM 220 N ASP A 15 -7.545 -4.954 -7.338 1.00 65.20 N ATOM 221 CA ASP A 15 -7.546 -5.760 -8.554 1.00 13.42 C ATOM 222 C ASP A 15 -6.859 -7.101 -8.318 1.00 41.21 C ATOM 223 O ASP A 15 -6.570 -7.837 -9.262 1.00 73.01 O ATOM 224 CB ASP A 15 -6.850 -5.008 -9.690 1.00 33.32 C ATOM 225 CG ASP A 15 -7.374 -3.595 -9.856 1.00 31.32 C ATOM 226 OD1 ASP A 15 -8.598 -3.435 -10.047 1.00 65.33 O ATOM 227 OD2 ASP A 15 -6.561 -2.650 -9.795 1.00 45.40 O ATOM 0 H ASP A 15 -6.656 -4.495 -7.137 1.00 65.20 H new ATOM 0 HA ASP A 15 -8.582 -5.948 -8.835 1.00 13.42 H new ATOM 0 HB2 ASP A 15 -5.778 -4.974 -9.496 1.00 33.32 H new ATOM 0 HB3 ASP A 15 -6.988 -5.555 -10.622 1.00 33.32 H new ATOM 232 N CYS A 16 -6.598 -7.412 -7.053 1.00 11.01 N ATOM 233 CA CYS A 16 -5.943 -8.663 -6.692 1.00 31.40 C ATOM 234 C CYS A 16 -6.819 -9.860 -7.052 1.00 55.40 C ATOM 235 O CYS A 16 -8.042 -9.813 -6.912 1.00 31.25 O ATOM 236 CB CYS A 16 -5.624 -8.683 -5.196 1.00 24.21 C ATOM 237 SG CYS A 16 -4.935 -10.262 -4.603 1.00 73.44 S ATOM 0 H CYS A 16 -6.830 -6.814 -6.260 1.00 11.01 H new ATOM 0 HA CYS A 16 -5.013 -8.733 -7.256 1.00 31.40 H new ATOM 0 HB2 CYS A 16 -4.916 -7.884 -4.976 1.00 24.21 H new ATOM 0 HB3 CYS A 16 -6.535 -8.464 -4.638 1.00 24.21 H new ATOM 0 HG CYS A 16 -4.116 -10.036 -3.619 1.00 73.44 H new ATOM 242 N THR A 17 -6.186 -10.932 -7.517 1.00 41.23 N ATOM 243 CA THR A 17 -6.906 -12.140 -7.898 1.00 54.05 C ATOM 244 C THR A 17 -7.201 -13.011 -6.683 1.00 30.03 C ATOM 245 O THR A 17 -6.811 -14.177 -6.635 1.00 32.13 O ATOM 246 CB THR A 17 -6.112 -12.966 -8.928 1.00 35.53 C ATOM 247 OG1 THR A 17 -6.799 -14.192 -9.206 1.00 24.11 O ATOM 248 CG2 THR A 17 -4.712 -13.268 -8.415 1.00 73.22 C ATOM 0 H THR A 17 -5.175 -10.988 -7.639 1.00 41.23 H new ATOM 0 HA THR A 17 -7.846 -11.819 -8.348 1.00 54.05 H new ATOM 0 HB THR A 17 -6.028 -12.381 -9.844 1.00 35.53 H new ATOM 0 HG1 THR A 17 -6.978 -14.665 -8.366 1.00 24.11 H new ATOM 0 HG21 THR A 17 -4.170 -13.852 -9.159 1.00 73.22 H new ATOM 0 HG22 THR A 17 -4.182 -12.333 -8.231 1.00 73.22 H new ATOM 0 HG23 THR A 17 -4.779 -13.835 -7.487 1.00 73.22 H new