USER MOD reduce.3.24.130724 H: found=0, std=0, add=104, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 85 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 NoAdj-H: A 1 CYS H1 : A 1 CYS N : A 14 ARG C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 14 ARG C :(NH2R) USER MOD Set 1.1: A 2 THR OG1 : rot 180:sc= 0.0579 USER MOD Set 1.2: A 4 SER OG : rot -92:sc= -1.47 USER MOD Single : A 1 CYS N :NH3+ 180:sc= -0.25 (180deg=-0.25) USER MOD Single : A 10 HIS : no HD1:sc= -0.139 X(o=-0.14,f=-0.24) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.976 -1.331 2.899 1.00 60.33 N ATOM 2 CA CYS A 1 -0.027 -0.276 2.566 1.00 72.32 C ATOM 3 C CYS A 1 1.387 -0.661 2.993 1.00 1.42 C ATOM 4 O CYS A 1 1.624 -1.003 4.153 1.00 61.53 O ATOM 5 CB CYS A 1 -0.436 1.037 3.234 1.00 41.22 C ATOM 6 SG CYS A 1 -1.621 2.026 2.268 1.00 64.25 S ATOM 0 H3 CYS A 1 -1.930 -1.047 2.599 1.00 60.33 H new ATOM 0 HA CYS A 1 -0.036 -0.142 1.484 1.00 72.32 H new ATOM 0 HB2 CYS A 1 -0.873 0.816 4.208 1.00 41.22 H new ATOM 0 HB3 CYS A 1 0.458 1.634 3.414 1.00 41.22 H new ATOM 10 N THR A 2 2.322 -0.602 2.050 1.00 43.41 N ATOM 11 CA THR A 2 3.710 -0.944 2.328 1.00 4.45 C ATOM 12 C THR A 2 4.634 0.236 2.050 1.00 54.01 C ATOM 13 O THR A 2 4.437 0.976 1.087 1.00 51.04 O ATOM 14 CB THR A 2 4.171 -2.151 1.491 1.00 0.32 C ATOM 15 OG1 THR A 2 4.285 -1.776 0.113 1.00 21.01 O ATOM 16 CG2 THR A 2 3.194 -3.309 1.627 1.00 42.11 C ATOM 0 H THR A 2 2.142 -0.320 1.086 1.00 43.41 H new ATOM 0 HA THR A 2 3.765 -1.203 3.385 1.00 4.45 H new ATOM 0 HB THR A 2 5.144 -2.472 1.862 1.00 0.32 H new ATOM 0 HG1 THR A 2 4.580 -2.548 -0.413 1.00 21.01 H new ATOM 0 HG21 THR A 2 3.541 -4.150 1.027 1.00 42.11 H new ATOM 0 HG22 THR A 2 3.131 -3.611 2.672 1.00 42.11 H new ATOM 0 HG23 THR A 2 2.209 -2.997 1.279 1.00 42.11 H new ATOM 24 N ALA A 3 5.644 0.405 2.898 1.00 54.22 N ATOM 25 CA ALA A 3 6.599 1.494 2.740 1.00 45.43 C ATOM 26 C ALA A 3 7.685 1.131 1.734 1.00 75.40 C ATOM 27 O ALA A 3 8.875 1.176 2.046 1.00 51.33 O ATOM 28 CB ALA A 3 7.220 1.852 4.082 1.00 31.42 C ATOM 0 H ALA A 3 5.821 -0.199 3.701 1.00 54.22 H new ATOM 0 HA ALA A 3 6.061 2.362 2.358 1.00 45.43 H new ATOM 0 HB1 ALA A 3 7.931 2.667 3.948 1.00 31.42 H new ATOM 0 HB2 ALA A 3 6.437 2.164 4.774 1.00 31.42 H new ATOM 0 HB3 ALA A 3 7.737 0.982 4.487 1.00 31.42 H new ATOM 34 N SER A 4 7.268 0.768 0.524 1.00 33.34 N ATOM 35 CA SER A 4 8.205 0.391 -0.527 1.00 53.33 C ATOM 36 C SER A 4 8.804 1.628 -1.190 1.00 24.42 C ATOM 37 O SER A 4 8.517 2.757 -0.795 1.00 44.31 O ATOM 38 CB SER A 4 7.506 -0.476 -1.576 1.00 53.42 C ATOM 39 OG SER A 4 6.131 -0.150 -1.674 1.00 41.53 O ATOM 0 H SER A 4 6.287 0.727 0.248 1.00 33.34 H new ATOM 0 HA SER A 4 9.012 -0.183 -0.071 1.00 53.33 H new ATOM 0 HB2 SER A 4 7.986 -0.337 -2.545 1.00 53.42 H new ATOM 0 HB3 SER A 4 7.616 -1.528 -1.314 1.00 53.42 H new ATOM 0 HG SER A 4 5.615 -0.722 -1.068 1.00 41.53 H new ATOM 44 N ILE A 5 9.638 1.405 -2.200 1.00 60.20 N ATOM 45 CA ILE A 5 10.277 2.500 -2.919 1.00 43.41 C ATOM 46 C ILE A 5 10.219 2.277 -4.426 1.00 34.24 C ATOM 47 O ILE A 5 11.065 1.599 -5.011 1.00 12.22 O ATOM 48 CB ILE A 5 11.746 2.672 -2.493 1.00 70.31 C ATOM 49 CG1 ILE A 5 11.843 2.853 -0.976 1.00 63.05 C ATOM 50 CG2 ILE A 5 12.373 3.855 -3.214 1.00 44.33 C ATOM 51 CD1 ILE A 5 11.972 1.550 -0.218 1.00 61.11 C ATOM 0 H ILE A 5 9.887 0.476 -2.539 1.00 60.20 H new ATOM 0 HA ILE A 5 9.726 3.406 -2.667 1.00 43.41 H new ATOM 0 HB ILE A 5 12.295 1.772 -2.768 1.00 70.31 H new ATOM 0 HG12 ILE A 5 12.703 3.483 -0.748 1.00 63.05 H new ATOM 0 HG13 ILE A 5 10.957 3.382 -0.624 1.00 63.05 H new ATOM 0 HG21 ILE A 5 13.412 3.963 -2.901 1.00 44.33 H new ATOM 0 HG22 ILE A 5 12.333 3.688 -4.290 1.00 44.33 H new ATOM 0 HG23 ILE A 5 11.824 4.764 -2.968 1.00 44.33 H new ATOM 0 HD11 ILE A 5 12.036 1.755 0.851 1.00 61.11 H new ATOM 0 HD12 ILE A 5 11.101 0.926 -0.416 1.00 61.11 H new ATOM 0 HD13 ILE A 5 12.873 1.028 -0.542 1.00 61.11 H new ATOM 62 N PRO A 6 9.198 2.860 -5.073 1.00 24.43 N ATOM 63 CA PRO A 6 8.187 3.668 -4.386 1.00 42.31 C ATOM 64 C PRO A 6 7.274 2.825 -3.503 1.00 55.54 C ATOM 65 O PRO A 6 7.258 1.597 -3.577 1.00 72.33 O ATOM 66 CB PRO A 6 7.391 4.291 -5.536 1.00 71.12 C ATOM 67 CG PRO A 6 7.574 3.351 -6.677 1.00 22.20 C ATOM 68 CD PRO A 6 8.955 2.775 -6.522 1.00 52.50 C ATOM 0 HA PRO A 6 8.637 4.399 -3.714 1.00 42.31 H new ATOM 0 HB2 PRO A 6 6.338 4.398 -5.276 1.00 71.12 H new ATOM 0 HB3 PRO A 6 7.762 5.287 -5.780 1.00 71.12 H new ATOM 0 HG2 PRO A 6 6.819 2.565 -6.660 1.00 22.20 H new ATOM 0 HG3 PRO A 6 7.472 3.870 -7.630 1.00 22.20 H new ATOM 0 HD2 PRO A 6 9.004 1.746 -6.878 1.00 52.50 H new ATOM 0 HD3 PRO A 6 9.693 3.343 -7.088 1.00 52.50 H new ATOM 73 N PRO A 7 6.490 3.499 -2.645 1.00 74.55 N ATOM 74 CA PRO A 7 5.559 2.831 -1.732 1.00 23.14 C ATOM 75 C PRO A 7 4.380 2.202 -2.465 1.00 34.53 C ATOM 76 O PRO A 7 4.259 2.322 -3.685 1.00 72.12 O ATOM 77 CB PRO A 7 5.080 3.966 -0.824 1.00 22.55 C ATOM 78 CG PRO A 7 5.250 5.202 -1.638 1.00 34.21 C ATOM 79 CD PRO A 7 6.456 4.964 -2.503 1.00 71.05 C ATOM 0 HA PRO A 7 6.032 2.008 -1.196 1.00 23.14 H new ATOM 0 HB2 PRO A 7 4.040 3.826 -0.531 1.00 22.55 H new ATOM 0 HB3 PRO A 7 5.666 4.013 0.094 1.00 22.55 H new ATOM 0 HG2 PRO A 7 4.366 5.394 -2.245 1.00 34.21 H new ATOM 0 HG3 PRO A 7 5.393 6.074 -0.999 1.00 34.21 H new ATOM 0 HD2 PRO A 7 6.361 5.459 -3.469 1.00 71.05 H new ATOM 0 HD3 PRO A 7 7.366 5.344 -2.038 1.00 71.05 H new ATOM 84 N ILE A 8 3.513 1.529 -1.715 1.00 63.32 N ATOM 85 CA ILE A 8 2.343 0.881 -2.295 1.00 44.31 C ATOM 86 C ILE A 8 1.160 0.921 -1.332 1.00 22.30 C ATOM 87 O ILE A 8 1.323 0.753 -0.123 1.00 2.40 O ATOM 88 CB ILE A 8 2.637 -0.583 -2.668 1.00 64.35 C ATOM 89 CG1 ILE A 8 3.735 -0.650 -3.733 1.00 2.10 C ATOM 90 CG2 ILE A 8 1.371 -1.269 -3.162 1.00 42.23 C ATOM 91 CD1 ILE A 8 3.326 -0.051 -5.060 1.00 43.11 C ATOM 0 H ILE A 8 3.599 1.418 -0.705 1.00 63.32 H new ATOM 0 HA ILE A 8 2.092 1.434 -3.200 1.00 44.31 H new ATOM 0 HB ILE A 8 2.987 -1.106 -1.778 1.00 64.35 H new ATOM 0 HG12 ILE A 8 4.619 -0.129 -3.365 1.00 2.10 H new ATOM 0 HG13 ILE A 8 4.019 -1.691 -3.886 1.00 2.10 H new ATOM 0 HG21 ILE A 8 1.595 -2.304 -3.422 1.00 42.23 H new ATOM 0 HG22 ILE A 8 0.616 -1.248 -2.377 1.00 42.23 H new ATOM 0 HG23 ILE A 8 0.994 -0.748 -4.042 1.00 42.23 H new ATOM 0 HD11 ILE A 8 4.152 -0.133 -5.766 1.00 43.11 H new ATOM 0 HD12 ILE A 8 2.461 -0.587 -5.450 1.00 43.11 H new ATOM 0 HD13 ILE A 8 3.070 0.999 -4.922 1.00 43.11 H new ATOM 102 N CYS A 9 -0.031 1.142 -1.877 1.00 21.32 N ATOM 103 CA CYS A 9 -1.243 1.201 -1.069 1.00 51.15 C ATOM 104 C CYS A 9 -2.454 0.730 -1.869 1.00 62.14 C ATOM 105 O CYS A 9 -2.760 1.274 -2.931 1.00 52.14 O ATOM 106 CB CYS A 9 -1.474 2.628 -0.565 1.00 10.01 C ATOM 107 SG CYS A 9 -0.537 3.046 0.940 1.00 30.21 S ATOM 0 H CYS A 9 -0.183 1.283 -2.876 1.00 21.32 H new ATOM 0 HA CYS A 9 -1.114 0.536 -0.215 1.00 51.15 H new ATOM 0 HB2 CYS A 9 -1.204 3.329 -1.355 1.00 10.01 H new ATOM 0 HB3 CYS A 9 -2.537 2.765 -0.368 1.00 10.01 H new ATOM 111 N HIS A 10 -3.139 -0.284 -1.352 1.00 13.32 N ATOM 112 CA HIS A 10 -4.319 -0.829 -2.016 1.00 71.52 C ATOM 113 C HIS A 10 -5.597 -0.299 -1.375 1.00 14.32 C ATOM 114 O HIS A 10 -6.513 -1.063 -1.069 1.00 31.32 O ATOM 115 CB HIS A 10 -4.300 -2.356 -1.962 1.00 4.40 C ATOM 116 CG HIS A 10 -5.252 -3.002 -2.922 1.00 4.42 C ATOM 117 ND1 HIS A 10 -5.428 -2.562 -4.217 1.00 31.00 N ATOM 118 CD2 HIS A 10 -6.082 -4.060 -2.770 1.00 60.01 C ATOM 119 CE1 HIS A 10 -6.326 -3.321 -4.820 1.00 21.41 C ATOM 120 NE2 HIS A 10 -6.737 -4.238 -3.963 1.00 34.40 N ATOM 0 H HIS A 10 -2.898 -0.746 -0.475 1.00 13.32 H new ATOM 0 HA HIS A 10 -4.299 -0.510 -3.058 1.00 71.52 H new ATOM 0 HB2 HIS A 10 -3.290 -2.706 -2.174 1.00 4.40 H new ATOM 0 HB3 HIS A 10 -4.543 -2.679 -0.950 1.00 4.40 H new ATOM 0 HD2 HIS A 10 -6.206 -4.654 -1.876 1.00 60.01 H new ATOM 0 HE1 HIS A 10 -6.666 -3.210 -5.839 1.00 21.41 H new ATOM 0 HE2 HIS A 10 -7.429 -4.962 -4.156 1.00 34.40 H new ATOM 147 N ARG A 12 -7.735 0.937 1.566 1.00 13.13 N ATOM 148 CA ARG A 12 -7.782 0.803 3.017 1.00 71.45 C ATOM 149 C ARG A 12 -7.546 -0.644 3.438 1.00 15.32 C ATOM 150 O ARG A 12 -7.978 -1.067 4.510 1.00 63.10 O ATOM 151 CB ARG A 12 -9.130 1.288 3.551 1.00 63.03 C ATOM 152 CG ARG A 12 -9.492 2.696 3.103 1.00 30.21 C ATOM 153 CD ARG A 12 -9.409 3.685 4.255 1.00 50.51 C ATOM 154 NE ARG A 12 -10.544 3.561 5.165 1.00 22.10 N ATOM 155 CZ ARG A 12 -10.836 4.458 6.102 1.00 54.30 C ATOM 156 NH1 ARG A 12 -11.887 4.276 6.893 1.00 35.53 N ATOM 157 NH2 ARG A 12 -10.081 5.537 6.248 1.00 1.43 N ATOM 0 HA ARG A 12 -6.988 1.419 3.440 1.00 71.45 H new ATOM 0 HB2 ARG A 12 -9.910 0.600 3.224 1.00 63.03 H new ATOM 0 HB3 ARG A 12 -9.113 1.256 4.640 1.00 63.03 H new ATOM 0 HG2 ARG A 12 -8.820 3.009 2.304 1.00 30.21 H new ATOM 0 HG3 ARG A 12 -10.501 2.700 2.691 1.00 30.21 H new ATOM 0 HD2 ARG A 12 -8.483 3.523 4.806 1.00 50.51 H new ATOM 0 HD3 ARG A 12 -9.371 4.700 3.859 1.00 50.51 H new ATOM 0 HE ARG A 12 -11.145 2.742 5.077 1.00 22.10 H new ATOM 0 HH11 ARG A 12 -12.471 3.447 6.782 1.00 35.53 H new ATOM 0 HH12 ARG A 12 -12.110 4.965 7.611 1.00 35.53 H new ATOM 0 HH21 ARG A 12 -9.274 5.681 5.641 1.00 1.43 H new ATOM 0 HH22 ARG A 12 -10.307 6.224 6.967 1.00 1.43 H new ATOM 168 N TRP A 13 -6.861 -1.398 2.586 1.00 20.51 N ATOM 169 CA TRP A 13 -6.568 -2.799 2.871 1.00 54.31 C ATOM 170 C TRP A 13 -5.104 -2.984 3.250 1.00 4.54 C ATOM 171 O TRP A 13 -4.785 -3.294 4.400 1.00 52.01 O ATOM 172 CB TRP A 13 -6.906 -3.668 1.658 1.00 50.54 C ATOM 173 CG TRP A 13 -8.287 -4.247 1.709 1.00 34.31 C ATOM 174 CD1 TRP A 13 -9.448 -3.631 1.340 1.00 12.14 C ATOM 175 CD2 TRP A 13 -8.650 -5.559 2.155 1.00 43.44 C ATOM 176 NE1 TRP A 13 -10.513 -4.479 1.531 1.00 21.43 N ATOM 177 CE2 TRP A 13 -10.049 -5.669 2.029 1.00 4.23 C ATOM 178 CE3 TRP A 13 -7.931 -6.650 2.647 1.00 5.01 C ATOM 179 CZ2 TRP A 13 -10.739 -6.826 2.380 1.00 60.33 C ATOM 180 CZ3 TRP A 13 -8.617 -7.799 2.995 1.00 61.11 C ATOM 181 CH2 TRP A 13 -10.009 -7.880 2.859 1.00 1.35 C ATOM 0 H TRP A 13 -6.498 -1.064 1.693 1.00 20.51 H new ATOM 0 HA TRP A 13 -7.184 -3.108 3.716 1.00 54.31 H new ATOM 0 HB2 TRP A 13 -6.803 -3.071 0.752 1.00 50.54 H new ATOM 0 HB3 TRP A 13 -6.182 -4.480 1.588 1.00 50.54 H new ATOM 0 HD1 TRP A 13 -9.519 -2.625 0.954 1.00 12.14 H new ATOM 0 HE1 TRP A 13 -11.489 -4.259 1.334 1.00 21.43 H new ATOM 0 HE3 TRP A 13 -6.858 -6.597 2.754 1.00 5.01 H new ATOM 0 HZ2 TRP A 13 -11.812 -6.890 2.278 1.00 60.33 H new ATOM 0 HZ3 TRP A 13 -8.071 -8.648 3.378 1.00 61.11 H new ATOM 0 HH2 TRP A 13 -10.516 -8.792 3.138 1.00 1.35 H new ATOM 191 N ARG A 14 -4.215 -2.790 2.282 1.00 53.34 N ATOM 192 CA ARG A 14 -2.784 -2.937 2.516 1.00 15.31 C ATOM 193 C ARG A 14 -2.041 -1.652 2.162 1.00 14.10 C ATOM 194 O ARG A 14 -2.470 -0.895 1.292 1.00 55.10 O ATOM 195 CB ARG A 14 -2.228 -4.103 1.697 1.00 34.11 C ATOM 196 CG ARG A 14 -0.723 -4.274 1.826 1.00 73.41 C ATOM 197 CD ARG A 14 -0.217 -5.416 0.960 1.00 73.43 C ATOM 198 NE ARG A 14 -0.479 -5.185 -0.458 1.00 33.43 N ATOM 199 CZ ARG A 14 -0.029 -5.976 -1.427 1.00 23.44 C ATOM 200 NH1 ARG A 14 -0.310 -5.700 -2.694 1.00 53.33 N ATOM 201 NH2 ARG A 14 0.701 -7.042 -1.131 1.00 73.22 N ATOM 0 H ARG A 14 -4.461 -2.530 1.327 1.00 53.34 H new ATOM 0 HA ARG A 14 -2.634 -3.143 3.576 1.00 15.31 H new ATOM 0 HB2 ARG A 14 -2.718 -5.024 2.012 1.00 34.11 H new ATOM 0 HB3 ARG A 14 -2.479 -3.951 0.647 1.00 34.11 H new ATOM 0 HG2 ARG A 14 -0.224 -3.349 1.538 1.00 73.41 H new ATOM 0 HG3 ARG A 14 -0.465 -4.464 2.868 1.00 73.41 H new ATOM 0 HD2 ARG A 14 0.855 -5.541 1.115 1.00 73.43 H new ATOM 0 HD3 ARG A 14 -0.695 -6.345 1.270 1.00 73.43 H new ATOM 0 HE ARG A 14 -1.038 -4.373 -0.719 1.00 33.43 H new ATOM 0 HH11 ARG A 14 -0.872 -4.880 -2.925 1.00 53.33 H new ATOM 0 HH12 ARG A 14 0.036 -6.307 -3.437 1.00 53.33 H new ATOM 0 HH21 ARG A 14 0.919 -7.257 -0.158 1.00 73.22 H new ATOM 0 HH22 ARG A 14 1.045 -7.647 -1.876 1.00 73.22 H new