USER MOD reduce.3.24.130724 H: found=0, std=0, add=103, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 104 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 Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 141:sc= -0.224 (180deg=-1.2) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=-0.33) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 25 N ARG A 3 3.055 4.600 4.225 1.00 21.44 N ATOM 26 CA ARG A 3 3.395 5.997 4.466 1.00 45.14 C ATOM 27 C ARG A 3 4.416 6.122 5.593 1.00 20.23 C ATOM 28 O ARG A 3 4.199 5.628 6.698 1.00 23.22 O ATOM 29 CB ARG A 3 2.138 6.798 4.812 1.00 32.32 C ATOM 30 CG ARG A 3 1.013 6.632 3.804 1.00 11.41 C ATOM 31 CD ARG A 3 1.424 7.123 2.424 1.00 21.52 C ATOM 32 NE ARG A 3 1.724 8.552 2.419 1.00 5.50 N ATOM 33 CZ ARG A 3 2.341 9.171 1.419 1.00 63.21 C ATOM 34 NH1 ARG A 3 2.721 8.488 0.347 1.00 11.31 N1+ ATOM 35 NH2 ARG A 3 2.579 10.474 1.488 1.00 41.23 N ATOM 0 HA ARG A 3 3.835 6.400 3.554 1.00 45.14 H new ATOM 0 HB2 ARG A 3 1.781 6.491 5.795 1.00 32.32 H new ATOM 0 HB3 ARG A 3 2.398 7.854 4.882 1.00 32.32 H new ATOM 0 HG2 ARG A 3 0.726 5.582 3.747 1.00 11.41 H new ATOM 0 HG3 ARG A 3 0.136 7.184 4.142 1.00 11.41 H new ATOM 0 HD2 ARG A 3 2.299 6.568 2.087 1.00 21.52 H new ATOM 0 HD3 ARG A 3 0.624 6.918 1.713 1.00 21.52 H new ATOM 0 HE ARG A 3 1.444 9.106 3.229 1.00 5.50 H new ATOM 0 HH11 ARG A 3 2.539 7.486 0.290 1.00 11.31 H new ATOM 0 HH12 ARG A 3 3.195 8.965 -0.420 1.00 11.31 H new ATOM 0 HH21 ARG A 3 2.288 11.003 2.310 1.00 41.23 H new ATOM 0 HH22 ARG A 3 3.053 10.947 0.719 1.00 41.23 H new ATOM 49 N ARG A 4 5.531 6.786 5.303 1.00 21.00 N ATOM 50 CA ARG A 4 6.586 6.974 6.291 1.00 71.20 C ATOM 51 C ARG A 4 6.362 8.256 7.088 1.00 23.23 C ATOM 52 O ARG A 4 6.506 9.361 6.563 1.00 12.35 O ATOM 53 CB ARG A 4 7.953 7.021 5.605 1.00 52.12 C ATOM 54 CG ARG A 4 9.119 7.115 6.576 1.00 2.45 C ATOM 55 CD ARG A 4 10.368 6.456 6.012 1.00 74.43 C ATOM 56 NE ARG A 4 10.390 5.017 6.266 1.00 35.11 N ATOM 57 CZ ARG A 4 11.237 4.181 5.678 1.00 65.44 C ATOM 58 NH1 ARG A 4 12.127 4.636 4.806 1.00 3.00 N1+ ATOM 59 NH2 ARG A 4 11.196 2.885 5.960 1.00 3.13 N ATOM 0 H ARG A 4 5.726 7.202 4.392 1.00 21.00 H new ATOM 0 HA ARG A 4 6.560 6.129 6.979 1.00 71.20 H new ATOM 0 HB2 ARG A 4 8.073 6.128 4.992 1.00 52.12 H new ATOM 0 HB3 ARG A 4 7.983 7.877 4.931 1.00 52.12 H new ATOM 0 HG2 ARG A 4 9.327 8.162 6.797 1.00 2.45 H new ATOM 0 HG3 ARG A 4 8.849 6.638 7.518 1.00 2.45 H new ATOM 0 HD2 ARG A 4 10.419 6.635 4.938 1.00 74.43 H new ATOM 0 HD3 ARG A 4 11.252 6.916 6.454 1.00 74.43 H new ATOM 0 HE ARG A 4 9.718 4.634 6.931 1.00 35.11 H new ATOM 0 HH11 ARG A 4 12.162 5.631 4.585 1.00 3.00 H new ATOM 0 HH12 ARG A 4 12.776 3.991 4.356 1.00 3.00 H new ATOM 0 HH21 ARG A 4 10.513 2.530 6.629 1.00 3.13 H new ATOM 0 HH22 ARG A 4 11.847 2.244 5.507 1.00 3.13 H new ATOM 73 N LEU A 5 6.009 8.100 8.359 1.00 74.21 N ATOM 74 CA LEU A 5 5.763 9.245 9.231 1.00 21.02 C ATOM 75 C LEU A 5 6.574 9.132 10.518 1.00 13.34 C ATOM 76 O LEU A 5 6.635 8.068 11.136 1.00 43.32 O ATOM 77 CB LEU A 5 4.273 9.349 9.562 1.00 32.32 C ATOM 78 CG LEU A 5 3.875 10.476 10.516 1.00 24.12 C ATOM 79 CD1 LEU A 5 4.001 11.827 9.829 1.00 52.03 C ATOM 80 CD2 LEU A 5 2.457 10.265 11.027 1.00 23.04 C ATOM 0 H LEU A 5 5.887 7.193 8.809 1.00 74.21 H new ATOM 0 HA LEU A 5 6.075 10.146 8.703 1.00 21.02 H new ATOM 0 HB2 LEU A 5 3.722 9.477 8.630 1.00 32.32 H new ATOM 0 HB3 LEU A 5 3.950 8.402 9.995 1.00 32.32 H new ATOM 0 HG LEU A 5 4.554 10.461 11.369 1.00 24.12 H new ATOM 0 HD11 LEU A 5 3.714 12.617 10.523 1.00 52.03 H new ATOM 0 HD12 LEU A 5 5.033 11.980 9.513 1.00 52.03 H new ATOM 0 HD13 LEU A 5 3.347 11.854 8.958 1.00 52.03 H new ATOM 0 HD21 LEU A 5 2.190 11.076 11.705 1.00 23.04 H new ATOM 0 HD22 LEU A 5 1.765 10.253 10.185 1.00 23.04 H new ATOM 0 HD23 LEU A 5 2.399 9.315 11.558 1.00 23.04 H new ATOM 92 N CYS A 6 7.195 10.236 10.918 1.00 70.23 N ATOM 93 CA CYS A 6 8.001 10.264 12.133 1.00 11.24 C ATOM 94 C CYS A 6 7.396 11.210 13.167 1.00 71.41 C ATOM 95 O CYS A 6 7.173 12.389 12.889 1.00 1.24 O ATOM 96 CB CYS A 6 9.434 10.693 11.810 1.00 44.43 C ATOM 97 SG CYS A 6 10.255 9.658 10.556 1.00 5.11 S ATOM 0 H CYS A 6 7.156 11.124 10.418 1.00 70.23 H new ATOM 0 HA CYS A 6 8.015 9.258 12.552 1.00 11.24 H new ATOM 0 HB2 CYS A 6 9.423 11.726 11.462 1.00 44.43 H new ATOM 0 HB3 CYS A 6 10.024 10.671 12.726 1.00 44.43 H new ATOM 102 N TYR A 7 7.132 10.685 14.357 1.00 72.31 N ATOM 103 CA TYR A 7 6.551 11.482 15.431 1.00 41.52 C ATOM 104 C TYR A 7 7.329 11.296 16.730 1.00 24.10 C ATOM 105 O TYR A 7 7.725 10.183 17.078 1.00 1.14 O ATOM 106 CB TYR A 7 5.085 11.099 15.643 1.00 34.42 C ATOM 107 CG TYR A 7 4.213 12.256 16.076 1.00 12.55 C ATOM 108 CD1 TYR A 7 4.176 13.436 15.343 1.00 25.45 C ATOM 109 CD2 TYR A 7 3.425 12.169 17.217 1.00 44.45 C ATOM 110 CE1 TYR A 7 3.381 14.495 15.734 1.00 42.41 C ATOM 111 CE2 TYR A 7 2.626 13.223 17.615 1.00 71.34 C ATOM 112 CZ TYR A 7 2.608 14.384 16.871 1.00 34.11 C ATOM 113 OH TYR A 7 1.814 15.437 17.264 1.00 64.40 O ATOM 0 H TYR A 7 7.311 9.711 14.603 1.00 72.31 H new ATOM 0 HA TYR A 7 6.608 12.531 15.141 1.00 41.52 H new ATOM 0 HB2 TYR A 7 4.689 10.684 14.716 1.00 34.42 H new ATOM 0 HB3 TYR A 7 5.029 10.312 16.395 1.00 34.42 H new ATOM 0 HD1 TYR A 7 4.780 13.526 14.452 1.00 25.45 H new ATOM 0 HD2 TYR A 7 3.437 11.262 17.803 1.00 44.45 H new ATOM 0 HE1 TYR A 7 3.364 15.405 15.153 1.00 42.41 H new ATOM 0 HE2 TYR A 7 2.019 13.138 18.504 1.00 71.34 H new ATOM 0 HH TYR A 7 1.333 15.196 18.083 1.00 64.40 H new ATOM 123 N LYS A 8 7.546 12.394 17.445 1.00 12.34 N ATOM 124 CA LYS A 8 8.276 12.356 18.707 1.00 43.21 C ATOM 125 C LYS A 8 9.614 11.643 18.541 1.00 54.23 C ATOM 126 O LYS A 8 10.017 10.852 19.393 1.00 12.21 O ATOM 127 CB LYS A 8 7.442 11.652 19.781 1.00 55.33 C ATOM 128 CG LYS A 8 6.185 12.411 20.169 1.00 31.14 C ATOM 129 CD LYS A 8 5.778 12.119 21.604 1.00 0.33 C ATOM 130 CE LYS A 8 5.242 10.703 21.753 1.00 62.13 C ATOM 131 NZ LYS A 8 6.338 9.712 21.931 1.00 4.24 N1+ ATOM 0 H LYS A 8 7.226 13.323 17.172 1.00 12.34 H new ATOM 0 HA LYS A 8 8.467 13.383 19.018 1.00 43.21 H new ATOM 0 HB2 LYS A 8 7.162 10.662 19.421 1.00 55.33 H new ATOM 0 HB3 LYS A 8 8.057 11.506 20.669 1.00 55.33 H new ATOM 0 HG2 LYS A 8 6.353 13.481 20.048 1.00 31.14 H new ATOM 0 HG3 LYS A 8 5.372 12.138 19.496 1.00 31.14 H new ATOM 0 HD2 LYS A 8 6.636 12.256 22.262 1.00 0.33 H new ATOM 0 HD3 LYS A 8 5.017 12.833 21.920 1.00 0.33 H new ATOM 0 HE2 LYS A 8 4.569 10.658 22.609 1.00 62.13 H new ATOM 0 HE3 LYS A 8 4.656 10.442 20.872 1.00 62.13 H new ATOM 0 HZ1 LYS A 8 6.049 8.996 22.628 1.00 4.24 H new ATOM 0 HZ2 LYS A 8 6.538 9.249 21.022 1.00 4.24 H new ATOM 0 HZ3 LYS A 8 7.194 10.198 22.268 1.00 4.24 H new ATOM 145 N GLN A 9 10.298 11.931 17.438 1.00 41.24 N ATOM 146 CA GLN A 9 11.592 11.318 17.161 1.00 21.41 C ATOM 147 C GLN A 9 11.455 9.808 16.997 1.00 23.11 C ATOM 148 O GLN A 9 12.335 9.048 17.401 1.00 75.51 O ATOM 149 CB GLN A 9 12.581 11.632 18.285 1.00 12.21 C ATOM 150 CG GLN A 9 12.566 13.090 18.718 1.00 43.25 C ATOM 151 CD GLN A 9 13.725 13.440 19.631 1.00 4.43 C ATOM 152 OE1 GLN A 9 14.255 12.581 20.337 1.00 71.33 O ATOM 153 NE2 GLN A 9 14.126 14.706 19.621 1.00 52.14 N ATOM 0 H GLN A 9 9.978 12.584 16.723 1.00 41.24 H new ATOM 0 HA GLN A 9 11.970 11.735 16.227 1.00 21.41 H new ATOM 0 HB2 GLN A 9 12.352 11.003 19.146 1.00 12.21 H new ATOM 0 HB3 GLN A 9 13.587 11.369 17.957 1.00 12.21 H new ATOM 0 HG2 GLN A 9 12.599 13.728 17.835 1.00 43.25 H new ATOM 0 HG3 GLN A 9 11.628 13.303 19.230 1.00 43.25 H new ATOM 0 HE21 GLN A 9 13.658 15.384 19.020 1.00 52.14 H new ATOM 0 HE22 GLN A 9 14.902 15.000 20.214 1.00 52.14 H new ATOM 162 N ARG A 10 10.346 9.381 16.402 1.00 40.52 N ATOM 163 CA ARG A 10 10.093 7.961 16.186 1.00 3.44 C ATOM 164 C ARG A 10 9.432 7.727 14.830 1.00 75.40 C ATOM 165 O ARG A 10 8.335 8.221 14.570 1.00 73.13 O ATOM 166 CB ARG A 10 9.207 7.404 17.300 1.00 15.33 C ATOM 167 CG ARG A 10 9.058 5.891 17.262 1.00 74.13 C ATOM 168 CD ARG A 10 8.484 5.355 18.565 1.00 12.41 C ATOM 169 NE ARG A 10 7.820 4.068 18.380 1.00 12.21 N ATOM 170 CZ ARG A 10 7.479 3.267 19.384 1.00 44.43 C ATOM 171 NH1 ARG A 10 7.740 3.618 20.635 1.00 55.44 N1+ ATOM 172 NH2 ARG A 10 6.877 2.110 19.135 1.00 23.33 N ATOM 0 H ARG A 10 9.609 9.998 16.061 1.00 40.52 H new ATOM 0 HA ARG A 10 11.051 7.441 16.199 1.00 3.44 H new ATOM 0 HB2 ARG A 10 9.624 7.695 18.264 1.00 15.33 H new ATOM 0 HB3 ARG A 10 8.219 7.860 17.229 1.00 15.33 H new ATOM 0 HG2 ARG A 10 8.408 5.609 16.434 1.00 74.13 H new ATOM 0 HG3 ARG A 10 10.029 5.433 17.075 1.00 74.13 H new ATOM 0 HD2 ARG A 10 9.284 5.248 19.297 1.00 12.41 H new ATOM 0 HD3 ARG A 10 7.774 6.075 18.972 1.00 12.41 H new ATOM 0 HE ARG A 10 7.606 3.768 17.429 1.00 12.21 H new ATOM 0 HH11 ARG A 10 8.204 4.505 20.830 1.00 55.44 H new ATOM 0 HH12 ARG A 10 7.477 3.001 21.403 1.00 55.44 H new ATOM 0 HH21 ARG A 10 6.676 1.836 18.173 1.00 23.33 H new ATOM 0 HH22 ARG A 10 6.615 1.495 19.906 1.00 23.33 H new ATOM 186 N CYS A 11 10.107 6.972 13.971 1.00 0.22 N ATOM 187 CA CYS A 11 9.588 6.672 12.642 1.00 35.35 C ATOM 188 C CYS A 11 8.971 5.276 12.602 1.00 32.42 C ATOM 189 O CYS A 11 9.506 4.332 13.182 1.00 54.35 O ATOM 190 CB CYS A 11 10.701 6.779 11.600 1.00 14.30 C ATOM 191 SG CYS A 11 11.505 8.414 11.536 1.00 34.14 S ATOM 0 H CYS A 11 11.016 6.556 14.172 1.00 0.22 H new ATOM 0 HA CYS A 11 8.812 7.401 12.410 1.00 35.35 H new ATOM 0 HB2 CYS A 11 11.457 6.022 11.812 1.00 14.30 H new ATOM 0 HB3 CYS A 11 10.288 6.550 10.618 1.00 14.30 H new ATOM 196 N VAL A 12 7.842 5.155 11.911 1.00 41.23 N ATOM 197 CA VAL A 12 7.152 3.876 11.793 1.00 45.12 C ATOM 198 C VAL A 12 6.501 3.727 10.421 1.00 54.44 C ATOM 199 O VAL A 12 6.030 4.702 9.836 1.00 43.40 O ATOM 200 CB VAL A 12 6.073 3.717 12.880 1.00 53.35 C ATOM 201 CG1 VAL A 12 6.714 3.537 14.247 1.00 25.41 C ATOM 202 CG2 VAL A 12 5.134 4.914 12.877 1.00 34.31 C ATOM 0 H VAL A 12 7.386 5.927 11.425 1.00 41.23 H new ATOM 0 HA VAL A 12 7.904 3.098 11.922 1.00 45.12 H new ATOM 0 HB VAL A 12 5.488 2.824 12.659 1.00 53.35 H new ATOM 0 HG11 VAL A 12 5.936 3.426 15.002 1.00 25.41 H new ATOM 0 HG12 VAL A 12 7.342 2.646 14.240 1.00 25.41 H new ATOM 0 HG13 VAL A 12 7.324 4.409 14.480 1.00 25.41 H new ATOM 0 HG21 VAL A 12 4.378 4.785 13.651 1.00 34.31 H new ATOM 0 HG22 VAL A 12 5.703 5.823 13.073 1.00 34.31 H new ATOM 0 HG23 VAL A 12 4.648 4.993 11.905 1.00 34.31 H new ATOM 212 N THR A 13 6.480 2.499 9.914 1.00 61.42 N ATOM 213 CA THR A 13 5.888 2.221 8.611 1.00 14.20 C ATOM 214 C THR A 13 4.412 1.864 8.742 1.00 44.22 C ATOM 215 O THR A 13 4.054 0.900 9.419 1.00 64.42 O ATOM 216 CB THR A 13 6.621 1.070 7.895 1.00 42.14 C ATOM 217 OG1 THR A 13 8.008 1.079 8.248 1.00 63.43 O ATOM 218 CG2 THR A 13 6.476 1.192 6.385 1.00 14.03 C ATOM 0 H THR A 13 6.866 1.681 10.385 1.00 61.42 H new ATOM 0 HA THR A 13 5.988 3.130 8.018 1.00 14.20 H new ATOM 0 HB THR A 13 6.171 0.129 8.212 1.00 42.14 H new ATOM 0 HG1 THR A 13 8.467 0.344 7.791 1.00 63.43 H new ATOM 0 HG21 THR A 13 7.002 0.369 5.901 1.00 14.03 H new ATOM 0 HG22 THR A 13 5.420 1.156 6.117 1.00 14.03 H new ATOM 0 HG23 THR A 13 6.902 2.139 6.054 1.00 14.03 H new