USER MOD reduce.3.24.130724 H: found=0, std=0, add=104, rem=0, adj=3 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 130:sc= -0.23 USER MOD Set 1.2: A 4 SER OG : rot -160:sc= 0.00921 USER MOD Single : A 1 CYS N :NH3+ 180:sc= -0.0745 (180deg=-0.0745) USER MOD Single : A 10 HIS : no HE2:sc= -0.294 K(o=-0.29,f=-1.4) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.915 -0.971 3.126 1.00 60.23 N ATOM 2 CA CYS A 1 0.080 0.032 2.766 1.00 40.44 C ATOM 3 C CYS A 1 1.473 -0.396 3.218 1.00 73.32 C ATOM 4 O CYS A 1 1.737 -0.530 4.414 1.00 34.10 O ATOM 5 CB CYS A 1 -0.279 1.382 3.390 1.00 52.15 C ATOM 6 SG CYS A 1 0.213 2.820 2.384 1.00 11.50 S ATOM 0 H3 CYS A 1 -1.854 -0.658 2.808 1.00 60.23 H new ATOM 0 HA CYS A 1 0.085 0.130 1.680 1.00 40.44 H new ATOM 0 HB2 CYS A 1 -1.356 1.419 3.555 1.00 52.15 H new ATOM 0 HB3 CYS A 1 0.197 1.456 4.368 1.00 52.15 H new ATOM 10 N THR A 2 2.364 -0.607 2.252 1.00 10.33 N ATOM 11 CA THR A 2 3.729 -1.021 2.551 1.00 43.41 C ATOM 12 C THR A 2 4.673 0.177 2.574 1.00 1.24 C ATOM 13 O THR A 2 4.240 1.323 2.459 1.00 4.32 O ATOM 14 CB THR A 2 4.243 -2.044 1.521 1.00 42.31 C ATOM 15 OG1 THR A 2 4.318 -1.440 0.225 1.00 41.34 O ATOM 16 CG2 THR A 2 3.332 -3.261 1.467 1.00 32.13 C ATOM 0 H THR A 2 2.164 -0.498 1.258 1.00 10.33 H new ATOM 0 HA THR A 2 3.711 -1.486 3.537 1.00 43.41 H new ATOM 0 HB THR A 2 5.238 -2.367 1.828 1.00 42.31 H new ATOM 0 HG1 THR A 2 5.200 -1.614 -0.166 1.00 41.34 H new ATOM 0 HG21 THR A 2 3.715 -3.970 0.733 1.00 32.13 H new ATOM 0 HG22 THR A 2 3.301 -3.736 2.448 1.00 32.13 H new ATOM 0 HG23 THR A 2 2.327 -2.951 1.182 1.00 32.13 H new ATOM 24 N ALA A 3 5.964 -0.098 2.725 1.00 44.14 N ATOM 25 CA ALA A 3 6.970 0.958 2.761 1.00 35.12 C ATOM 26 C ALA A 3 7.954 0.818 1.605 1.00 74.31 C ATOM 27 O ALA A 3 9.157 1.015 1.774 1.00 23.24 O ATOM 28 CB ALA A 3 7.708 0.938 4.091 1.00 70.45 C ATOM 0 H ALA A 3 6.338 -1.042 2.824 1.00 44.14 H new ATOM 0 HA ALA A 3 6.460 1.916 2.655 1.00 35.12 H new ATOM 0 HB1 ALA A 3 8.456 1.731 4.104 1.00 70.45 H new ATOM 0 HB2 ALA A 3 6.998 1.095 4.903 1.00 70.45 H new ATOM 0 HB3 ALA A 3 8.200 -0.026 4.220 1.00 70.45 H new ATOM 34 N SER A 4 7.434 0.476 0.429 1.00 63.42 N ATOM 35 CA SER A 4 8.270 0.305 -0.754 1.00 41.05 C ATOM 36 C SER A 4 8.780 1.652 -1.257 1.00 61.14 C ATOM 37 O SER A 4 8.578 2.683 -0.616 1.00 62.32 O ATOM 38 CB SER A 4 7.484 -0.400 -1.862 1.00 2.54 C ATOM 39 OG SER A 4 7.132 -1.718 -1.477 1.00 42.03 O ATOM 0 H SER A 4 6.440 0.312 0.271 1.00 63.42 H new ATOM 0 HA SER A 4 9.127 -0.309 -0.478 1.00 41.05 H new ATOM 0 HB2 SER A 4 6.583 0.168 -2.091 1.00 2.54 H new ATOM 0 HB3 SER A 4 8.082 -0.431 -2.773 1.00 2.54 H new ATOM 0 HG SER A 4 6.925 -2.248 -2.275 1.00 42.03 H new ATOM 44 N ILE A 5 9.444 1.634 -2.408 1.00 32.13 N ATOM 45 CA ILE A 5 9.985 2.852 -2.998 1.00 52.55 C ATOM 46 C ILE A 5 9.842 2.839 -4.515 1.00 32.35 C ATOM 47 O ILE A 5 10.697 2.331 -5.240 1.00 70.13 O ATOM 48 CB ILE A 5 11.469 3.043 -2.635 1.00 44.13 C ATOM 49 CG1 ILE A 5 12.064 4.210 -3.426 1.00 5.12 C ATOM 50 CG2 ILE A 5 12.249 1.763 -2.903 1.00 3.12 C ATOM 51 CD1 ILE A 5 13.319 4.783 -2.806 1.00 23.52 C ATOM 0 H ILE A 5 9.620 0.789 -2.951 1.00 32.13 H new ATOM 0 HA ILE A 5 9.410 3.682 -2.589 1.00 52.55 H new ATOM 0 HB ILE A 5 11.541 3.274 -1.572 1.00 44.13 H new ATOM 0 HG12 ILE A 5 12.289 3.875 -4.438 1.00 5.12 H new ATOM 0 HG13 ILE A 5 11.317 4.999 -3.510 1.00 5.12 H new ATOM 0 HG21 ILE A 5 13.296 1.914 -2.642 1.00 3.12 H new ATOM 0 HG22 ILE A 5 11.837 0.953 -2.300 1.00 3.12 H new ATOM 0 HG23 ILE A 5 12.172 1.505 -3.959 1.00 3.12 H new ATOM 0 HD11 ILE A 5 13.685 5.606 -3.420 1.00 23.52 H new ATOM 0 HD12 ILE A 5 13.095 5.149 -1.804 1.00 23.52 H new ATOM 0 HD13 ILE A 5 14.082 4.007 -2.747 1.00 23.52 H new ATOM 62 N PRO A 6 8.734 3.410 -5.011 1.00 2.51 N ATOM 63 CA PRO A 6 7.707 4.017 -4.157 1.00 61.41 C ATOM 64 C PRO A 6 6.931 2.978 -3.356 1.00 52.04 C ATOM 65 O PRO A 6 6.981 1.779 -3.635 1.00 43.52 O ATOM 66 CB PRO A 6 6.785 4.721 -5.157 1.00 11.34 C ATOM 67 CG PRO A 6 6.967 3.971 -6.431 1.00 13.33 C ATOM 68 CD PRO A 6 8.397 3.509 -6.441 1.00 23.33 C ATOM 0 HA PRO A 6 8.139 4.685 -3.412 1.00 61.41 H new ATOM 0 HB2 PRO A 6 5.747 4.693 -4.826 1.00 11.34 H new ATOM 0 HB3 PRO A 6 7.055 5.771 -5.273 1.00 11.34 H new ATOM 0 HG2 PRO A 6 6.283 3.124 -6.486 1.00 13.33 H new ATOM 0 HG3 PRO A 6 6.757 4.607 -7.291 1.00 13.33 H new ATOM 0 HD2 PRO A 6 8.506 2.550 -6.947 1.00 23.33 H new ATOM 0 HD3 PRO A 6 9.044 4.217 -6.958 1.00 23.33 H new ATOM 73 N PRO A 7 6.193 3.445 -2.338 1.00 31.34 N ATOM 74 CA PRO A 7 5.390 2.572 -1.476 1.00 73.40 C ATOM 75 C PRO A 7 4.188 1.983 -2.207 1.00 10.33 C ATOM 76 O PRO A 7 3.725 2.535 -3.205 1.00 64.30 O ATOM 77 CB PRO A 7 4.931 3.505 -0.355 1.00 4.44 C ATOM 78 CG PRO A 7 4.952 4.866 -0.961 1.00 32.23 C ATOM 79 CD PRO A 7 6.086 4.860 -1.950 1.00 2.32 C ATOM 0 HA PRO A 7 5.958 1.711 -1.125 1.00 73.40 H new ATOM 0 HB2 PRO A 7 3.932 3.243 -0.006 1.00 4.44 H new ATOM 0 HB3 PRO A 7 5.596 3.445 0.507 1.00 4.44 H new ATOM 0 HG2 PRO A 7 4.005 5.089 -1.453 1.00 32.23 H new ATOM 0 HG3 PRO A 7 5.103 5.631 -0.199 1.00 32.23 H new ATOM 0 HD2 PRO A 7 5.874 5.497 -2.809 1.00 2.32 H new ATOM 0 HD3 PRO A 7 7.011 5.225 -1.503 1.00 2.32 H new ATOM 84 N ILE A 8 3.685 0.862 -1.702 1.00 25.42 N ATOM 85 CA ILE A 8 2.536 0.200 -2.306 1.00 42.31 C ATOM 86 C ILE A 8 1.299 0.335 -1.423 1.00 33.42 C ATOM 87 O ILE A 8 1.337 0.029 -0.232 1.00 24.22 O ATOM 88 CB ILE A 8 2.812 -1.293 -2.558 1.00 30.11 C ATOM 89 CG1 ILE A 8 4.141 -1.470 -3.296 1.00 24.33 C ATOM 90 CG2 ILE A 8 1.673 -1.917 -3.349 1.00 74.33 C ATOM 91 CD1 ILE A 8 4.198 -0.741 -4.620 1.00 34.33 C ATOM 0 H ILE A 8 4.055 0.393 -0.875 1.00 25.42 H new ATOM 0 HA ILE A 8 2.355 0.692 -3.262 1.00 42.31 H new ATOM 0 HB ILE A 8 2.881 -1.802 -1.597 1.00 30.11 H new ATOM 0 HG12 ILE A 8 4.951 -1.114 -2.659 1.00 24.33 H new ATOM 0 HG13 ILE A 8 4.313 -2.533 -3.468 1.00 24.33 H new ATOM 0 HG21 ILE A 8 1.884 -2.973 -3.519 1.00 74.33 H new ATOM 0 HG22 ILE A 8 0.744 -1.818 -2.788 1.00 74.33 H new ATOM 0 HG23 ILE A 8 1.574 -1.408 -4.308 1.00 74.33 H new ATOM 0 HD11 ILE A 8 5.168 -0.911 -5.087 1.00 34.33 H new ATOM 0 HD12 ILE A 8 3.410 -1.113 -5.274 1.00 34.33 H new ATOM 0 HD13 ILE A 8 4.057 0.327 -4.454 1.00 34.33 H new ATOM 102 N CYS A 9 0.201 0.792 -2.018 1.00 64.03 N ATOM 103 CA CYS A 9 -1.049 0.966 -1.288 1.00 24.34 C ATOM 104 C CYS A 9 -2.244 0.600 -2.163 1.00 11.13 C ATOM 105 O CYS A 9 -2.376 1.084 -3.288 1.00 20.14 O ATOM 106 CB CYS A 9 -1.182 2.409 -0.801 1.00 40.22 C ATOM 107 SG CYS A 9 0.140 2.936 0.337 1.00 30.24 S ATOM 0 H CYS A 9 0.152 1.048 -3.004 1.00 64.03 H new ATOM 0 HA CYS A 9 -1.034 0.299 -0.426 1.00 24.34 H new ATOM 0 HB2 CYS A 9 -1.189 3.073 -1.665 1.00 40.22 H new ATOM 0 HB3 CYS A 9 -2.144 2.525 -0.302 1.00 40.22 H new ATOM 111 N HIS A 10 -3.114 -0.258 -1.637 1.00 23.30 N ATOM 112 CA HIS A 10 -4.300 -0.688 -2.370 1.00 73.32 C ATOM 113 C HIS A 10 -5.572 -0.239 -1.656 1.00 63.12 C ATOM 114 O HIS A 10 -6.464 -1.044 -1.392 1.00 11.43 O ATOM 115 CB HIS A 10 -4.301 -2.209 -2.530 1.00 11.32 C ATOM 116 CG HIS A 10 -3.062 -2.744 -3.178 1.00 63.33 C ATOM 117 ND1 HIS A 10 -3.008 -3.120 -4.504 1.00 5.10 N ATOM 118 CD2 HIS A 10 -1.824 -2.964 -2.675 1.00 4.22 C ATOM 119 CE1 HIS A 10 -1.791 -3.550 -4.788 1.00 63.30 C ATOM 120 NE2 HIS A 10 -1.053 -3.465 -3.694 1.00 54.21 N ATOM 0 H HIS A 10 -3.020 -0.668 -0.708 1.00 23.30 H new ATOM 0 HA HIS A 10 -4.276 -0.226 -3.357 1.00 73.32 H new ATOM 0 HB2 HIS A 10 -4.415 -2.669 -1.549 1.00 11.32 H new ATOM 0 HB3 HIS A 10 -5.167 -2.503 -3.123 1.00 11.32 H new ATOM 0 HD1 HIS A 10 -3.786 -3.073 -5.162 1.00 5.10 H new ATOM 0 HD2 HIS A 10 -1.503 -2.779 -1.660 1.00 4.22 H new ATOM 0 HE1 HIS A 10 -1.456 -3.910 -5.750 1.00 63.30 H new ATOM 147 N ARG A 12 -7.868 1.151 1.469 1.00 30.13 N ATOM 148 CA ARG A 12 -7.920 0.915 2.907 1.00 21.43 C ATOM 149 C ARG A 12 -7.773 -0.572 3.219 1.00 31.41 C ATOM 150 O ARG A 12 -8.567 -1.141 3.968 1.00 42.52 O ATOM 151 CB ARG A 12 -9.235 1.440 3.485 1.00 32.33 C ATOM 152 CG ARG A 12 -9.126 1.893 4.932 1.00 51.01 C ATOM 153 CD ARG A 12 -10.494 2.194 5.525 1.00 71.21 C ATOM 154 NE ARG A 12 -10.987 3.509 5.127 1.00 75.53 N ATOM 155 CZ ARG A 12 -12.015 4.116 5.708 1.00 13.15 C ATOM 156 NH1 ARG A 12 -12.405 5.313 5.289 1.00 72.52 N ATOM 157 NH2 ARG A 12 -12.655 3.529 6.711 1.00 43.24 N ATOM 0 HA ARG A 12 -7.090 1.450 3.368 1.00 21.43 H new ATOM 0 HB2 ARG A 12 -9.582 2.275 2.877 1.00 32.33 H new ATOM 0 HB3 ARG A 12 -9.991 0.658 3.414 1.00 32.33 H new ATOM 0 HG2 ARG A 12 -8.635 1.118 5.521 1.00 51.01 H new ATOM 0 HG3 ARG A 12 -8.499 2.783 4.990 1.00 51.01 H new ATOM 0 HD2 ARG A 12 -11.203 1.430 5.207 1.00 71.21 H new ATOM 0 HD3 ARG A 12 -10.437 2.142 6.612 1.00 71.21 H new ATOM 0 HE ARG A 12 -10.516 3.988 4.360 1.00 75.53 H new ATOM 0 HH11 ARG A 12 -11.915 5.769 4.519 1.00 72.52 H new ATOM 0 HH12 ARG A 12 -13.195 5.778 5.737 1.00 72.52 H new ATOM 0 HH21 ARG A 12 -12.358 2.610 7.037 1.00 43.24 H new ATOM 0 HH22 ARG A 12 -13.444 3.997 7.156 1.00 43.24 H new ATOM 168 N TRP A 13 -6.753 -1.195 2.638 1.00 4.43 N ATOM 169 CA TRP A 13 -6.504 -2.616 2.854 1.00 22.54 C ATOM 170 C TRP A 13 -5.063 -2.855 3.292 1.00 5.21 C ATOM 171 O TRP A 13 -4.813 -3.408 4.363 1.00 71.40 O ATOM 172 CB TRP A 13 -6.799 -3.406 1.579 1.00 13.32 C ATOM 173 CG TRP A 13 -7.262 -4.807 1.841 1.00 1.44 C ATOM 174 CD1 TRP A 13 -8.553 -5.231 1.980 1.00 23.32 C ATOM 175 CD2 TRP A 13 -6.437 -5.967 2.000 1.00 50.31 C ATOM 176 NE1 TRP A 13 -8.580 -6.584 2.215 1.00 30.14 N ATOM 177 CE2 TRP A 13 -7.296 -7.060 2.230 1.00 41.21 C ATOM 178 CE3 TRP A 13 -5.058 -6.189 1.966 1.00 42.44 C ATOM 179 CZ2 TRP A 13 -6.817 -8.353 2.428 1.00 41.15 C ATOM 180 CZ3 TRP A 13 -4.586 -7.472 2.162 1.00 62.12 C ATOM 181 CH2 TRP A 13 -5.462 -8.541 2.391 1.00 52.22 C ATOM 0 H TRP A 13 -6.086 -0.739 2.015 1.00 4.43 H new ATOM 0 HA TRP A 13 -7.168 -2.959 3.648 1.00 22.54 H new ATOM 0 HB2 TRP A 13 -7.561 -2.881 1.003 1.00 13.32 H new ATOM 0 HB3 TRP A 13 -5.900 -3.437 0.964 1.00 13.32 H new ATOM 0 HD1 TRP A 13 -9.424 -4.596 1.915 1.00 23.32 H new ATOM 0 HE1 TRP A 13 -9.421 -7.144 2.356 1.00 30.14 H new ATOM 0 HE3 TRP A 13 -4.374 -5.372 1.790 1.00 42.44 H new ATOM 0 HZ2 TRP A 13 -7.491 -9.178 2.604 1.00 41.15 H new ATOM 0 HZ3 TRP A 13 -3.522 -7.655 2.138 1.00 62.12 H new ATOM 0 HH2 TRP A 13 -5.060 -9.532 2.541 1.00 52.22 H new ATOM 191 N ARG A 14 -4.118 -2.434 2.457 1.00 24.35 N ATOM 192 CA ARG A 14 -2.701 -2.603 2.759 1.00 60.55 C ATOM 193 C ARG A 14 -1.903 -1.377 2.327 1.00 32.54 C ATOM 194 O ARG A 14 -2.224 -0.736 1.327 1.00 41.31 O ATOM 195 CB ARG A 14 -2.155 -3.852 2.062 1.00 53.41 C ATOM 196 CG ARG A 14 -0.647 -3.999 2.170 1.00 51.34 C ATOM 197 CD ARG A 14 -0.226 -5.460 2.157 1.00 1.12 C ATOM 198 NE ARG A 14 -0.613 -6.130 0.918 1.00 4.43 N ATOM 199 CZ ARG A 14 -0.619 -7.450 0.768 1.00 72.41 C ATOM 200 NH1 ARG A 14 -0.983 -7.986 -0.391 1.00 42.23 N ATOM 201 NH2 ARG A 14 -0.262 -8.237 1.774 1.00 15.22 N ATOM 0 H ARG A 14 -4.308 -1.974 1.567 1.00 24.35 H new ATOM 0 HA ARG A 14 -2.596 -2.721 3.837 1.00 60.55 H new ATOM 0 HB2 ARG A 14 -2.629 -4.734 2.492 1.00 53.41 H new ATOM 0 HB3 ARG A 14 -2.434 -3.821 1.009 1.00 53.41 H new ATOM 0 HG2 ARG A 14 -0.169 -3.474 1.342 1.00 51.34 H new ATOM 0 HG3 ARG A 14 -0.300 -3.528 3.089 1.00 51.34 H new ATOM 0 HD2 ARG A 14 0.855 -5.527 2.283 1.00 1.12 H new ATOM 0 HD3 ARG A 14 -0.678 -5.975 3.004 1.00 1.12 H new ATOM 0 HE ARG A 14 -0.894 -5.553 0.125 1.00 4.43 H new ATOM 0 HH11 ARG A 14 -1.258 -7.384 -1.167 1.00 42.23 H new ATOM 0 HH12 ARG A 14 -0.987 -9.000 -0.505 1.00 42.23 H new ATOM 0 HH21 ARG A 14 0.018 -7.829 2.666 1.00 15.22 H new ATOM 0 HH22 ARG A 14 -0.268 -9.250 1.656 1.00 15.22 H new