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 -56:sc= 0.176 USER MOD Set 1.2: A 5 LYS NZ :NH3+ -119:sc= 0.132 (180deg=-0.726) USER MOD Set 1.3: A 6 CYS SG : rot 106:sc= 0.627 USER MOD Set 1.4: A 8 LYS NZ :NH3+ -120:sc= -0.839 (180deg=-0.713) USER MOD Set 1.5: A 11 HIS : no HE2:sc= 0.234 K(o=0.56,f=-3) USER MOD Set 1.6: A 16 CYS SG : rot 82:sc= 0.225 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=-0.39) 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 62:sc= 0.826 USER MOD ----------------------------------------------------------------- ATOM 30 N CYS A 3 0.399 -5.325 -2.811 1.00 51.21 N ATOM 31 CA CYS A 3 -0.769 -5.896 -2.163 1.00 73.31 C ATOM 32 C CYS A 3 -0.589 -5.769 -0.649 1.00 72.31 C ATOM 33 O CYS A 3 0.305 -5.083 -0.154 1.00 20.30 O ATOM 34 CB CYS A 3 -1.000 -7.347 -2.591 1.00 33.24 C ATOM 35 SG CYS A 3 -2.749 -7.781 -2.921 1.00 31.20 S ATOM 0 HA CYS A 3 -1.661 -5.350 -2.468 1.00 73.31 H new ATOM 0 HB2 CYS A 3 -0.416 -7.543 -3.490 1.00 33.24 H new ATOM 0 HB3 CYS A 3 -0.617 -8.006 -1.812 1.00 33.24 H new ATOM 0 HG CYS A 3 -3.469 -7.510 -1.873 1.00 31.20 H new ATOM 40 N TRP A 4 -1.465 -6.451 0.080 1.00 74.25 N ATOM 41 CA TRP A 4 -1.426 -6.432 1.537 1.00 20.34 C ATOM 42 C TRP A 4 -1.071 -7.808 2.090 1.00 31.13 C ATOM 43 O TRP A 4 -0.605 -7.932 3.223 1.00 31.12 O ATOM 44 CB TRP A 4 -2.773 -5.975 2.099 1.00 75.53 C ATOM 45 CG TRP A 4 -3.921 -6.837 1.664 1.00 4.24 C ATOM 46 CD1 TRP A 4 -4.552 -6.811 0.454 1.00 71.43 C ATOM 47 CD2 TRP A 4 -4.573 -7.849 2.438 1.00 33.05 C ATOM 48 NE1 TRP A 4 -5.558 -7.747 0.429 1.00 52.04 N ATOM 49 CE2 TRP A 4 -5.591 -8.397 1.634 1.00 72.33 C ATOM 50 CE3 TRP A 4 -4.396 -8.347 3.732 1.00 63.11 C ATOM 51 CZ2 TRP A 4 -6.427 -9.417 2.083 1.00 43.44 C ATOM 52 CZ3 TRP A 4 -5.226 -9.359 4.176 1.00 0.51 C ATOM 53 CH2 TRP A 4 -6.231 -9.885 3.353 1.00 25.12 C ATOM 0 H TRP A 4 -2.211 -7.024 -0.314 1.00 74.25 H new ATOM 0 HA TRP A 4 -0.654 -5.727 1.845 1.00 20.34 H new ATOM 0 HB2 TRP A 4 -2.722 -5.972 3.188 1.00 75.53 H new ATOM 0 HB3 TRP A 4 -2.960 -4.948 1.786 1.00 75.53 H new ATOM 0 HD1 TRP A 4 -4.298 -6.152 -0.363 1.00 71.43 H new ATOM 0 HE1 TRP A 4 -6.179 -7.928 -0.359 1.00 52.04 H new ATOM 0 HE3 TRP A 4 -3.624 -7.948 4.374 1.00 63.11 H new ATOM 0 HZ2 TRP A 4 -7.202 -9.824 1.451 1.00 43.44 H new ATOM 0 HZ3 TRP A 4 -5.098 -9.751 5.174 1.00 0.51 H new ATOM 0 HH2 TRP A 4 -6.863 -10.676 3.729 1.00 25.12 H new ATOM 64 N LYS A 5 -1.294 -8.840 1.284 1.00 21.50 N ATOM 65 CA LYS A 5 -0.996 -10.208 1.692 1.00 73.44 C ATOM 66 C LYS A 5 -0.049 -10.878 0.700 1.00 14.35 C ATOM 67 O LYS A 5 0.752 -11.735 1.074 1.00 74.34 O ATOM 68 CB LYS A 5 -2.288 -11.021 1.807 1.00 52.41 C ATOM 69 CG LYS A 5 -2.859 -11.449 0.466 1.00 31.02 C ATOM 70 CD LYS A 5 -3.470 -10.275 -0.281 1.00 25.02 C ATOM 71 CE LYS A 5 -4.845 -10.619 -0.831 1.00 13.14 C ATOM 72 NZ LYS A 5 -4.844 -11.920 -1.554 1.00 70.52 N1+ ATOM 0 H LYS A 5 -1.680 -8.755 0.344 1.00 21.50 H new ATOM 0 HA LYS A 5 -0.508 -10.172 2.666 1.00 73.44 H new ATOM 0 HB2 LYS A 5 -2.097 -11.908 2.411 1.00 52.41 H new ATOM 0 HB3 LYS A 5 -3.034 -10.429 2.338 1.00 52.41 H new ATOM 0 HG2 LYS A 5 -2.071 -11.896 -0.140 1.00 31.02 H new ATOM 0 HG3 LYS A 5 -3.617 -12.217 0.621 1.00 31.02 H new ATOM 0 HD2 LYS A 5 -3.549 -9.418 0.388 1.00 25.02 H new ATOM 0 HD3 LYS A 5 -2.813 -9.981 -1.099 1.00 25.02 H new ATOM 0 HE2 LYS A 5 -5.564 -10.659 -0.013 1.00 13.14 H new ATOM 0 HE3 LYS A 5 -5.174 -9.829 -1.506 1.00 13.14 H new ATOM 0 HZ1 LYS A 5 -5.116 -11.766 -2.546 1.00 70.52 H new ATOM 0 HZ2 LYS A 5 -3.892 -12.337 -1.517 1.00 70.52 H new ATOM 0 HZ3 LYS A 5 -5.523 -12.567 -1.105 1.00 70.52 H new ATOM 86 N CYS A 6 -0.145 -10.480 -0.564 1.00 14.54 N ATOM 87 CA CYS A 6 0.703 -11.040 -1.609 1.00 11.53 C ATOM 88 C CYS A 6 2.153 -10.600 -1.426 1.00 72.11 C ATOM 89 O CYS A 6 2.505 -9.454 -1.702 1.00 72.25 O ATOM 90 CB CYS A 6 0.198 -10.611 -2.988 1.00 65.12 C ATOM 91 SG CYS A 6 -1.530 -11.078 -3.326 1.00 2.42 S ATOM 0 H CYS A 6 -0.802 -9.771 -0.889 1.00 14.54 H new ATOM 0 HA CYS A 6 0.659 -12.127 -1.535 1.00 11.53 H new ATOM 0 HB2 CYS A 6 0.295 -9.529 -3.078 1.00 65.12 H new ATOM 0 HB3 CYS A 6 0.838 -11.053 -3.751 1.00 65.12 H new ATOM 0 HG CYS A 6 -2.287 -10.024 -3.248 1.00 2.42 H new ATOM 96 N GLY A 7 2.990 -11.521 -0.958 1.00 62.15 N ATOM 97 CA GLY A 7 4.392 -11.210 -0.747 1.00 32.20 C ATOM 98 C GLY A 7 5.040 -10.595 -1.971 1.00 43.21 C ATOM 99 O GLY A 7 5.867 -9.689 -1.857 1.00 34.34 O ATOM 0 H GLY A 7 2.722 -12.476 -0.721 1.00 62.15 H new ATOM 0 HA2 GLY A 7 4.486 -10.523 0.094 1.00 32.20 H new ATOM 0 HA3 GLY A 7 4.926 -12.121 -0.476 1.00 32.20 H new ATOM 103 N LYS A 8 4.667 -11.088 -3.147 1.00 42.32 N ATOM 104 CA LYS A 8 5.218 -10.582 -4.399 1.00 13.41 C ATOM 105 C LYS A 8 5.102 -9.062 -4.469 1.00 73.44 C ATOM 106 O LYS A 8 6.023 -8.381 -4.919 1.00 32.32 O ATOM 107 CB LYS A 8 4.496 -11.215 -5.590 1.00 54.34 C ATOM 108 CG LYS A 8 2.986 -11.259 -5.433 1.00 14.10 C ATOM 109 CD LYS A 8 2.299 -11.614 -6.741 1.00 33.30 C ATOM 110 CE LYS A 8 2.366 -10.466 -7.736 1.00 12.32 C ATOM 111 NZ LYS A 8 1.768 -9.218 -7.184 1.00 73.50 N1+ ATOM 0 H LYS A 8 3.985 -11.838 -3.260 1.00 42.32 H new ATOM 0 HA LYS A 8 6.274 -10.850 -4.438 1.00 13.41 H new ATOM 0 HB2 LYS A 8 4.743 -10.656 -6.493 1.00 54.34 H new ATOM 0 HB3 LYS A 8 4.868 -12.230 -5.732 1.00 54.34 H new ATOM 0 HG2 LYS A 8 2.720 -11.991 -4.671 1.00 14.10 H new ATOM 0 HG3 LYS A 8 2.627 -10.291 -5.084 1.00 14.10 H new ATOM 0 HD2 LYS A 8 2.769 -12.498 -7.172 1.00 33.30 H new ATOM 0 HD3 LYS A 8 1.257 -11.869 -6.548 1.00 33.30 H new ATOM 0 HE2 LYS A 8 3.405 -10.281 -8.008 1.00 12.32 H new ATOM 0 HE3 LYS A 8 1.842 -10.746 -8.650 1.00 12.32 H new ATOM 0 HZ1 LYS A 8 0.974 -8.919 -7.785 1.00 73.50 H new ATOM 0 HZ2 LYS A 8 1.424 -9.395 -6.219 1.00 73.50 H new ATOM 0 HZ3 LYS A 8 2.488 -8.468 -7.163 1.00 73.50 H new ATOM 125 N GLU A 9 3.965 -8.539 -4.021 1.00 50.43 N ATOM 126 CA GLU A 9 3.731 -7.099 -4.034 1.00 34.43 C ATOM 127 C GLU A 9 4.000 -6.516 -5.418 1.00 24.22 C ATOM 128 O GLU A 9 5.114 -6.086 -5.716 1.00 32.11 O ATOM 129 CB GLU A 9 4.616 -6.407 -2.995 1.00 73.21 C ATOM 130 CG GLU A 9 4.054 -6.461 -1.584 1.00 42.22 C ATOM 131 CD GLU A 9 4.470 -5.268 -0.745 1.00 62.22 C ATOM 132 OE1 GLU A 9 5.278 -4.452 -1.235 1.00 44.22 O ATOM 133 OE2 GLU A 9 3.988 -5.151 0.401 1.00 63.32 O ATOM 0 H GLU A 9 3.193 -9.089 -3.645 1.00 50.43 H new ATOM 0 HA GLU A 9 2.685 -6.924 -3.783 1.00 34.43 H new ATOM 0 HB2 GLU A 9 5.602 -6.872 -3.002 1.00 73.21 H new ATOM 0 HB3 GLU A 9 4.753 -5.365 -3.283 1.00 73.21 H new ATOM 0 HG2 GLU A 9 2.966 -6.505 -1.632 1.00 42.22 H new ATOM 0 HG3 GLU A 9 4.389 -7.377 -1.098 1.00 42.22 H new ATOM 140 N GLY A 10 2.972 -6.506 -6.260 1.00 73.13 N ATOM 141 CA GLY A 10 3.118 -5.975 -7.603 1.00 14.32 C ATOM 142 C GLY A 10 1.859 -5.288 -8.094 1.00 50.25 C ATOM 143 O GLY A 10 1.906 -4.148 -8.558 1.00 73.15 O ATOM 0 H GLY A 10 2.040 -6.856 -6.037 1.00 73.13 H new ATOM 0 HA2 GLY A 10 3.946 -5.267 -7.622 1.00 14.32 H new ATOM 0 HA3 GLY A 10 3.376 -6.785 -8.285 1.00 14.32 H new ATOM 147 N HIS A 11 0.730 -5.983 -7.995 1.00 0.52 N ATOM 148 CA HIS A 11 -0.547 -5.433 -8.434 1.00 54.43 C ATOM 149 C HIS A 11 -1.257 -4.721 -7.286 1.00 24.31 C ATOM 150 O HIS A 11 -0.704 -4.581 -6.195 1.00 43.15 O ATOM 151 CB HIS A 11 -1.440 -6.542 -8.991 1.00 62.12 C ATOM 152 CG HIS A 11 -1.641 -7.683 -8.041 1.00 43.44 C ATOM 153 ND1 HIS A 11 -1.056 -8.919 -8.216 1.00 32.21 N ATOM 154 CD2 HIS A 11 -2.366 -7.768 -6.901 1.00 65.24 C ATOM 155 CE1 HIS A 11 -1.414 -9.717 -7.225 1.00 51.33 C ATOM 156 NE2 HIS A 11 -2.208 -9.042 -6.414 1.00 33.24 N ATOM 0 H HIS A 11 0.674 -6.928 -7.615 1.00 0.52 H new ATOM 0 HA HIS A 11 -0.349 -4.706 -9.222 1.00 54.43 H new ATOM 0 HB2 HIS A 11 -2.411 -6.120 -9.250 1.00 62.12 H new ATOM 0 HB3 HIS A 11 -1.001 -6.921 -9.914 1.00 62.12 H new ATOM 0 HD1 HIS A 11 -0.443 -9.177 -8.989 1.00 32.21 H new ATOM 0 HD2 HIS A 11 -2.958 -6.981 -6.458 1.00 65.24 H new ATOM 0 HE1 HIS A 11 -1.109 -10.746 -7.100 1.00 51.33 H new ATOM 164 N GLN A 12 -2.482 -4.274 -7.540 1.00 33.42 N ATOM 165 CA GLN A 12 -3.265 -3.576 -6.527 1.00 75.51 C ATOM 166 C GLN A 12 -4.189 -4.542 -5.792 1.00 74.13 C ATOM 167 O GLN A 12 -4.704 -5.493 -6.381 1.00 3.25 O ATOM 168 CB GLN A 12 -4.086 -2.456 -7.169 1.00 24.01 C ATOM 169 CG GLN A 12 -5.127 -1.855 -6.239 1.00 1.12 C ATOM 170 CD GLN A 12 -5.411 -0.398 -6.545 1.00 11.40 C ATOM 171 OE1 GLN A 12 -6.484 -0.053 -7.042 1.00 21.51 O ATOM 172 NE2 GLN A 12 -4.449 0.468 -6.249 1.00 42.32 N ATOM 0 H GLN A 12 -2.954 -4.382 -8.438 1.00 33.42 H new ATOM 0 HA GLN A 12 -2.574 -3.142 -5.805 1.00 75.51 H new ATOM 0 HB2 GLN A 12 -3.411 -1.668 -7.503 1.00 24.01 H new ATOM 0 HB3 GLN A 12 -4.585 -2.846 -8.056 1.00 24.01 H new ATOM 0 HG2 GLN A 12 -6.052 -2.426 -6.318 1.00 1.12 H new ATOM 0 HG3 GLN A 12 -4.784 -1.946 -5.208 1.00 1.12 H new ATOM 0 HE21 GLN A 12 -3.575 0.139 -5.838 1.00 42.32 H new ATOM 0 HE22 GLN A 12 -4.584 1.462 -6.432 1.00 42.32 H new ATOM 181 N MET A 13 -4.395 -4.291 -4.503 1.00 70.44 N ATOM 182 CA MET A 13 -5.258 -5.139 -3.689 1.00 11.23 C ATOM 183 C MET A 13 -6.680 -5.156 -4.240 1.00 14.43 C ATOM 184 O MET A 13 -7.336 -6.198 -4.264 1.00 3.42 O ATOM 185 CB MET A 13 -5.266 -4.651 -2.239 1.00 10.03 C ATOM 186 CG MET A 13 -5.768 -3.225 -2.080 1.00 72.01 C ATOM 187 SD MET A 13 -5.457 -2.558 -0.434 1.00 62.01 S ATOM 188 CE MET A 13 -7.103 -2.032 0.035 1.00 13.30 C ATOM 0 H MET A 13 -3.977 -3.508 -4.000 1.00 70.44 H new ATOM 0 HA MET A 13 -4.863 -6.154 -3.721 1.00 11.23 H new ATOM 0 HB2 MET A 13 -5.892 -5.316 -1.644 1.00 10.03 H new ATOM 0 HB3 MET A 13 -4.256 -4.719 -1.836 1.00 10.03 H new ATOM 0 HG2 MET A 13 -5.285 -2.589 -2.822 1.00 72.01 H new ATOM 0 HG3 MET A 13 -6.839 -3.196 -2.283 1.00 72.01 H new ATOM 0 HE1 MET A 13 -7.075 -1.596 1.034 1.00 13.30 H new ATOM 0 HE2 MET A 13 -7.464 -1.288 -0.676 1.00 13.30 H new ATOM 0 HE3 MET A 13 -7.774 -2.891 0.033 1.00 13.30 H new ATOM 198 N LYS A 14 -7.153 -3.995 -4.681 1.00 43.22 N ATOM 199 CA LYS A 14 -8.497 -3.875 -5.233 1.00 70.40 C ATOM 200 C LYS A 14 -8.673 -4.791 -6.440 1.00 40.03 C ATOM 201 O LYS A 14 -9.752 -5.341 -6.662 1.00 41.11 O ATOM 202 CB LYS A 14 -8.779 -2.426 -5.634 1.00 12.43 C ATOM 203 CG LYS A 14 -10.259 -2.108 -5.766 1.00 64.01 C ATOM 204 CD LYS A 14 -10.769 -2.404 -7.166 1.00 74.21 C ATOM 205 CE LYS A 14 -10.782 -1.153 -8.031 1.00 62.11 C ATOM 206 NZ LYS A 14 -11.281 -1.434 -9.406 1.00 34.14 N1+ ATOM 0 H LYS A 14 -6.624 -3.123 -4.667 1.00 43.22 H new ATOM 0 HA LYS A 14 -9.207 -4.177 -4.463 1.00 70.40 H new ATOM 0 HB2 LYS A 14 -8.338 -1.760 -4.892 1.00 12.43 H new ATOM 0 HB3 LYS A 14 -8.285 -2.218 -6.583 1.00 12.43 H new ATOM 0 HG2 LYS A 14 -10.824 -2.693 -5.040 1.00 64.01 H new ATOM 0 HG3 LYS A 14 -10.429 -1.057 -5.530 1.00 64.01 H new ATOM 0 HD2 LYS A 14 -10.139 -3.162 -7.631 1.00 74.21 H new ATOM 0 HD3 LYS A 14 -11.776 -2.818 -7.108 1.00 74.21 H new ATOM 0 HE2 LYS A 14 -11.411 -0.395 -7.564 1.00 62.11 H new ATOM 0 HE3 LYS A 14 -9.775 -0.740 -8.088 1.00 62.11 H new ATOM 0 HZ1 LYS A 14 -11.274 -0.556 -9.964 1.00 34.14 H new ATOM 0 HZ2 LYS A 14 -10.666 -2.138 -9.861 1.00 34.14 H new ATOM 0 HZ3 LYS A 14 -12.252 -1.804 -9.354 1.00 34.14 H new ATOM 220 N ASP A 15 -7.607 -4.951 -7.216 1.00 5.00 N ATOM 221 CA ASP A 15 -7.643 -5.802 -8.399 1.00 64.44 C ATOM 222 C ASP A 15 -7.047 -7.174 -8.100 1.00 61.50 C ATOM 223 O ASP A 15 -6.938 -8.022 -8.986 1.00 65.42 O ATOM 224 CB ASP A 15 -6.883 -5.143 -9.552 1.00 21.15 C ATOM 225 CG ASP A 15 -7.539 -3.858 -10.017 1.00 45.20 C ATOM 226 OD1 ASP A 15 -7.855 -3.009 -9.158 1.00 2.31 O ATOM 227 OD2 ASP A 15 -7.736 -3.701 -11.240 1.00 73.44 O ATOM 0 H ASP A 15 -6.707 -4.502 -7.047 1.00 5.00 H new ATOM 0 HA ASP A 15 -8.685 -5.933 -8.689 1.00 64.44 H new ATOM 0 HB2 ASP A 15 -5.861 -4.933 -9.237 1.00 21.15 H new ATOM 0 HB3 ASP A 15 -6.821 -5.840 -10.388 1.00 21.15 H new ATOM 232 N CYS A 16 -6.662 -7.386 -6.846 1.00 10.11 N ATOM 233 CA CYS A 16 -6.076 -8.654 -6.429 1.00 3.22 C ATOM 234 C CYS A 16 -7.052 -9.805 -6.655 1.00 3.11 C ATOM 235 O CYS A 16 -8.263 -9.648 -6.497 1.00 1.22 O ATOM 236 CB CYS A 16 -5.674 -8.593 -4.954 1.00 33.33 C ATOM 237 SG CYS A 16 -4.951 -10.139 -4.316 1.00 13.01 S ATOM 0 H CYS A 16 -6.746 -6.695 -6.100 1.00 10.11 H new ATOM 0 HA CYS A 16 -5.187 -8.831 -7.034 1.00 3.22 H new ATOM 0 HB2 CYS A 16 -4.955 -7.785 -4.817 1.00 33.33 H new ATOM 0 HB3 CYS A 16 -6.552 -8.343 -4.359 1.00 33.33 H new ATOM 0 HG CYS A 16 -3.694 -10.197 -4.641 1.00 13.01 H new ATOM 242 N THR A 17 -6.516 -10.964 -7.026 1.00 42.30 N ATOM 243 CA THR A 17 -7.338 -12.141 -7.275 1.00 21.11 C ATOM 244 C THR A 17 -7.530 -12.956 -6.001 1.00 73.54 C ATOM 245 O THR A 17 -7.362 -14.175 -6.003 1.00 60.32 O ATOM 246 CB THR A 17 -6.716 -13.042 -8.359 1.00 3.25 C ATOM 247 OG1 THR A 17 -5.577 -13.730 -7.829 1.00 41.21 O ATOM 248 CG2 THR A 17 -6.301 -12.222 -9.571 1.00 22.10 C ATOM 0 H THR A 17 -5.516 -11.112 -7.161 1.00 42.30 H new ATOM 0 HA THR A 17 -8.307 -11.783 -7.624 1.00 21.11 H new ATOM 0 HB THR A 17 -7.466 -13.769 -8.671 1.00 3.25 H new ATOM 0 HG1 THR A 17 -5.859 -14.307 -7.089 1.00 41.21 H new ATOM 0 HG21 THR A 17 -5.865 -12.879 -10.323 1.00 22.10 H new ATOM 0 HG22 THR A 17 -7.175 -11.723 -9.989 1.00 22.10 H new ATOM 0 HG23 THR A 17 -5.566 -11.476 -9.271 1.00 22.10 H new