USER MOD reduce.3.24.130724 H: found=0, std=0, add=103, rem=0, adj=2 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 25 N ARG A 3 3.169 4.431 4.186 1.00 21.44 N ATOM 26 CA ARG A 3 3.613 5.812 4.330 1.00 45.14 C ATOM 27 C ARG A 3 4.650 5.936 5.443 1.00 20.23 C ATOM 28 O ARG A 3 4.606 5.201 6.431 1.00 23.22 O ATOM 29 CB ARG A 3 2.423 6.727 4.624 1.00 32.32 C ATOM 30 CG ARG A 3 1.346 6.688 3.552 1.00 11.41 C ATOM 31 CD ARG A 3 1.785 7.423 2.295 1.00 21.52 C ATOM 32 NE ARG A 3 2.040 8.839 2.551 1.00 5.50 N ATOM 33 CZ ARG A 3 2.703 9.629 1.713 1.00 63.21 C ATOM 34 NH1 ARG A 3 3.174 9.145 0.573 1.00 11.31 N1+ ATOM 35 NH2 ARG A 3 2.894 10.906 2.016 1.00 41.23 N ATOM 0 HA ARG A 3 4.073 6.118 3.391 1.00 45.14 H new ATOM 0 HB2 ARG A 3 1.983 6.441 5.580 1.00 32.32 H new ATOM 0 HB3 ARG A 3 2.781 7.751 4.731 1.00 32.32 H new ATOM 0 HG2 ARG A 3 1.113 5.652 3.306 1.00 11.41 H new ATOM 0 HG3 ARG A 3 0.431 7.138 3.937 1.00 11.41 H new ATOM 0 HD2 ARG A 3 2.688 6.958 1.899 1.00 21.52 H new ATOM 0 HD3 ARG A 3 1.015 7.326 1.530 1.00 21.52 H new ATOM 0 HE ARG A 3 1.690 9.243 3.420 1.00 5.50 H new ATOM 0 HH11 ARG A 3 3.028 8.164 0.337 1.00 11.31 H new ATOM 0 HH12 ARG A 3 3.682 9.754 -0.068 1.00 11.31 H new ATOM 0 HH21 ARG A 3 2.532 11.282 2.892 1.00 41.23 H new ATOM 0 HH22 ARG A 3 3.403 11.512 1.373 1.00 41.23 H new ATOM 49 N ARG A 4 5.582 6.868 5.277 1.00 21.00 N ATOM 50 CA ARG A 4 6.630 7.086 6.266 1.00 71.20 C ATOM 51 C ARG A 4 6.347 8.337 7.093 1.00 23.23 C ATOM 52 O ARG A 4 6.453 9.459 6.598 1.00 12.35 O ATOM 53 CB ARG A 4 7.991 7.215 5.579 1.00 52.12 C ATOM 54 CG ARG A 4 9.169 6.993 6.514 1.00 2.45 C ATOM 55 CD ARG A 4 10.423 6.602 5.747 1.00 74.43 C ATOM 56 NE ARG A 4 11.483 6.132 6.635 1.00 35.11 N ATOM 57 CZ ARG A 4 12.700 5.802 6.216 1.00 65.44 C ATOM 58 NH1 ARG A 4 13.008 5.890 4.929 1.00 3.00 N1+ ATOM 59 NH2 ARG A 4 13.610 5.384 7.085 1.00 3.13 N ATOM 0 H ARG A 4 5.633 7.485 4.466 1.00 21.00 H new ATOM 0 HA ARG A 4 6.647 6.225 6.934 1.00 71.20 H new ATOM 0 HB2 ARG A 4 8.046 6.495 4.762 1.00 52.12 H new ATOM 0 HB3 ARG A 4 8.072 8.207 5.136 1.00 52.12 H new ATOM 0 HG2 ARG A 4 9.359 7.902 7.084 1.00 2.45 H new ATOM 0 HG3 ARG A 4 8.922 6.212 7.233 1.00 2.45 H new ATOM 0 HD2 ARG A 4 10.179 5.820 5.028 1.00 74.43 H new ATOM 0 HD3 ARG A 4 10.781 7.459 5.177 1.00 74.43 H new ATOM 0 HE ARG A 4 11.278 6.053 7.631 1.00 35.11 H new ATOM 0 HH11 ARG A 4 12.310 6.212 4.258 1.00 3.00 H new ATOM 0 HH12 ARG A 4 13.943 5.636 4.610 1.00 3.00 H new ATOM 0 HH21 ARG A 4 13.376 5.316 8.075 1.00 3.13 H new ATOM 0 HH22 ARG A 4 14.544 5.131 6.763 1.00 3.13 H new ATOM 73 N LEU A 5 5.983 8.136 8.355 1.00 74.21 N ATOM 74 CA LEU A 5 5.683 9.247 9.251 1.00 21.02 C ATOM 75 C LEU A 5 6.482 9.134 10.545 1.00 13.34 C ATOM 76 O LEU A 5 6.481 8.091 11.200 1.00 43.32 O ATOM 77 CB LEU A 5 4.186 9.285 9.565 1.00 32.32 C ATOM 78 CG LEU A 5 3.660 10.586 10.172 1.00 24.12 C ATOM 79 CD1 LEU A 5 3.424 11.624 9.086 1.00 52.03 C ATOM 80 CD2 LEU A 5 2.381 10.330 10.956 1.00 23.04 C ATOM 0 H LEU A 5 5.889 7.214 8.781 1.00 74.21 H new ATOM 0 HA LEU A 5 5.967 10.172 8.750 1.00 21.02 H new ATOM 0 HB2 LEU A 5 3.637 9.089 8.644 1.00 32.32 H new ATOM 0 HB3 LEU A 5 3.958 8.469 10.251 1.00 32.32 H new ATOM 0 HG LEU A 5 4.412 10.974 10.859 1.00 24.12 H new ATOM 0 HD11 LEU A 5 3.050 12.543 9.537 1.00 52.03 H new ATOM 0 HD12 LEU A 5 4.361 11.829 8.569 1.00 52.03 H new ATOM 0 HD13 LEU A 5 2.692 11.245 8.373 1.00 52.03 H new ATOM 0 HD21 LEU A 5 2.021 11.267 11.381 1.00 23.04 H new ATOM 0 HD22 LEU A 5 1.622 9.918 10.290 1.00 23.04 H new ATOM 0 HD23 LEU A 5 2.582 9.621 11.759 1.00 23.04 H new ATOM 92 N CYS A 6 7.163 10.216 10.910 1.00 70.23 N ATOM 93 CA CYS A 6 7.966 10.239 12.127 1.00 11.24 C ATOM 94 C CYS A 6 7.343 11.162 13.171 1.00 71.41 C ATOM 95 O CYS A 6 7.101 12.340 12.910 1.00 1.24 O ATOM 96 CB CYS A 6 9.392 10.697 11.813 1.00 44.43 C ATOM 97 SG CYS A 6 10.233 9.694 10.546 1.00 5.11 S ATOM 0 H CYS A 6 7.175 11.088 10.380 1.00 70.23 H new ATOM 0 HA CYS A 6 7.997 9.228 12.532 1.00 11.24 H new ATOM 0 HB2 CYS A 6 9.364 11.735 11.480 1.00 44.43 H new ATOM 0 HB3 CYS A 6 9.980 10.672 12.730 1.00 44.43 H new ATOM 102 N TYR A 7 7.086 10.616 14.355 1.00 72.31 N ATOM 103 CA TYR A 7 6.489 11.388 15.438 1.00 41.52 C ATOM 104 C TYR A 7 7.271 11.202 16.735 1.00 24.10 C ATOM 105 O TYR A 7 7.690 10.093 17.069 1.00 1.14 O ATOM 106 CB TYR A 7 5.032 10.973 15.646 1.00 34.42 C ATOM 107 CG TYR A 7 4.136 12.108 16.086 1.00 12.55 C ATOM 108 CD1 TYR A 7 4.067 13.289 15.358 1.00 25.45 C ATOM 109 CD2 TYR A 7 3.357 12.000 17.232 1.00 44.45 C ATOM 110 CE1 TYR A 7 3.250 14.329 15.758 1.00 42.41 C ATOM 111 CE2 TYR A 7 2.535 13.034 17.638 1.00 71.34 C ATOM 112 CZ TYR A 7 2.487 14.197 16.898 1.00 34.11 C ATOM 113 OH TYR A 7 1.670 15.230 17.299 1.00 64.40 O ATOM 0 H TYR A 7 7.282 9.643 14.589 1.00 72.31 H new ATOM 0 HA TYR A 7 6.524 12.441 15.160 1.00 41.52 H new ATOM 0 HB2 TYR A 7 4.646 10.556 14.716 1.00 34.42 H new ATOM 0 HB3 TYR A 7 4.992 10.179 16.392 1.00 34.42 H new ATOM 0 HD1 TYR A 7 4.663 13.396 14.463 1.00 25.45 H new ATOM 0 HD2 TYR A 7 3.395 11.092 17.815 1.00 44.45 H new ATOM 0 HE1 TYR A 7 3.210 15.241 15.180 1.00 42.41 H new ATOM 0 HE2 TYR A 7 1.934 12.932 18.529 1.00 71.34 H new ATOM 0 HH TYR A 7 1.200 14.975 18.120 1.00 64.40 H new ATOM 123 N LYS A 8 7.466 12.296 17.463 1.00 12.34 N ATOM 124 CA LYS A 8 8.195 12.257 18.725 1.00 43.21 C ATOM 125 C LYS A 8 9.549 11.575 18.550 1.00 54.23 C ATOM 126 O LYS A 8 9.966 10.781 19.392 1.00 12.21 O ATOM 127 CB LYS A 8 7.377 11.521 19.789 1.00 55.33 C ATOM 128 CG LYS A 8 6.092 12.236 20.169 1.00 31.14 C ATOM 129 CD LYS A 8 5.058 11.270 20.723 1.00 0.33 C ATOM 130 CE LYS A 8 3.798 11.996 21.168 1.00 62.13 C ATOM 131 NZ LYS A 8 3.887 12.443 22.586 1.00 4.24 N1+ ATOM 0 H LYS A 8 7.129 13.222 17.200 1.00 12.34 H new ATOM 0 HA LYS A 8 8.363 13.284 19.050 1.00 43.21 H new ATOM 0 HB2 LYS A 8 7.134 10.524 19.423 1.00 55.33 H new ATOM 0 HB3 LYS A 8 7.989 11.392 20.682 1.00 55.33 H new ATOM 0 HG2 LYS A 8 6.308 13.004 20.912 1.00 31.14 H new ATOM 0 HG3 LYS A 8 5.685 12.744 19.295 1.00 31.14 H new ATOM 0 HD2 LYS A 8 4.804 10.532 19.962 1.00 0.33 H new ATOM 0 HD3 LYS A 8 5.482 10.726 21.567 1.00 0.33 H new ATOM 0 HE2 LYS A 8 3.630 12.860 20.525 1.00 62.13 H new ATOM 0 HE3 LYS A 8 2.938 11.337 21.048 1.00 62.13 H new ATOM 0 HZ1 LYS A 8 3.009 12.933 22.851 1.00 4.24 H new ATOM 0 HZ2 LYS A 8 4.022 11.617 23.203 1.00 4.24 H new ATOM 0 HZ3 LYS A 8 4.692 13.092 22.696 1.00 4.24 H new ATOM 145 N GLN A 9 10.228 11.893 17.452 1.00 41.24 N ATOM 146 CA GLN A 9 11.535 11.311 17.168 1.00 21.41 C ATOM 147 C GLN A 9 11.429 9.800 16.984 1.00 23.11 C ATOM 148 O GLN A 9 12.325 9.053 17.380 1.00 75.51 O ATOM 149 CB GLN A 9 12.516 11.632 18.297 1.00 12.21 C ATOM 150 CG GLN A 9 12.502 13.094 18.717 1.00 43.25 C ATOM 151 CD GLN A 9 13.760 13.499 19.459 1.00 4.43 C ATOM 152 OE1 GLN A 9 13.863 13.324 20.674 1.00 71.33 O ATOM 153 NE2 GLN A 9 14.728 14.043 18.731 1.00 52.14 N ATOM 0 H GLN A 9 9.895 12.549 16.746 1.00 41.24 H new ATOM 0 HA GLN A 9 11.905 11.747 16.240 1.00 21.41 H new ATOM 0 HB2 GLN A 9 12.278 11.012 19.161 1.00 12.21 H new ATOM 0 HB3 GLN A 9 13.523 11.363 17.979 1.00 12.21 H new ATOM 0 HG2 GLN A 9 12.388 13.721 17.833 1.00 43.25 H new ATOM 0 HG3 GLN A 9 11.635 13.278 19.352 1.00 43.25 H new ATOM 0 HE21 GLN A 9 14.601 14.170 17.727 1.00 52.14 H new ATOM 0 HE22 GLN A 9 15.599 14.334 19.176 1.00 52.14 H new ATOM 162 N ARG A 10 10.330 9.358 16.383 1.00 40.52 N ATOM 163 CA ARG A 10 10.108 7.936 16.149 1.00 3.44 C ATOM 164 C ARG A 10 9.453 7.705 14.791 1.00 75.40 C ATOM 165 O ARG A 10 8.344 8.177 14.535 1.00 73.13 O ATOM 166 CB ARG A 10 9.232 7.345 17.257 1.00 15.33 C ATOM 167 CG ARG A 10 9.100 5.833 17.187 1.00 74.13 C ATOM 168 CD ARG A 10 8.715 5.245 18.536 1.00 12.41 C ATOM 169 NE ARG A 10 8.282 3.855 18.423 1.00 12.21 N ATOM 170 CZ ARG A 10 7.713 3.180 19.415 1.00 44.43 C ATOM 171 NH1 ARG A 10 7.509 3.765 20.588 1.00 55.44 N1+ ATOM 172 NH2 ARG A 10 7.347 1.918 19.236 1.00 23.33 N ATOM 0 H ARG A 10 9.580 9.963 16.049 1.00 40.52 H new ATOM 0 HA ARG A 10 11.077 7.437 16.156 1.00 3.44 H new ATOM 0 HB2 ARG A 10 9.650 7.620 18.225 1.00 15.33 H new ATOM 0 HB3 ARG A 10 8.239 7.791 17.200 1.00 15.33 H new ATOM 0 HG2 ARG A 10 8.348 5.566 16.444 1.00 74.13 H new ATOM 0 HG3 ARG A 10 10.043 5.399 16.855 1.00 74.13 H new ATOM 0 HD2 ARG A 10 9.566 5.306 19.214 1.00 12.41 H new ATOM 0 HD3 ARG A 10 7.914 5.840 18.976 1.00 12.41 H new ATOM 0 HE ARG A 10 8.424 3.376 17.534 1.00 12.21 H new ATOM 0 HH11 ARG A 10 7.789 4.735 20.730 1.00 55.44 H new ATOM 0 HH12 ARG A 10 7.072 3.244 21.348 1.00 55.44 H new ATOM 0 HH21 ARG A 10 7.502 1.465 18.336 1.00 23.33 H new ATOM 0 HH22 ARG A 10 6.910 1.401 19.999 1.00 23.33 H new ATOM 186 N CYS A 11 10.145 6.976 13.922 1.00 0.22 N ATOM 187 CA CYS A 11 9.632 6.682 12.589 1.00 35.35 C ATOM 188 C CYS A 11 9.038 5.278 12.532 1.00 32.42 C ATOM 189 O CYS A 11 9.620 4.324 13.048 1.00 54.35 O ATOM 190 CB CYS A 11 10.747 6.818 11.550 1.00 14.30 C ATOM 191 SG CYS A 11 11.522 8.466 11.502 1.00 34.14 S ATOM 0 H CYS A 11 11.063 6.578 14.117 1.00 0.22 H new ATOM 0 HA CYS A 11 8.844 7.400 12.364 1.00 35.35 H new ATOM 0 HB2 CYS A 11 11.515 6.073 11.758 1.00 14.30 H new ATOM 0 HB3 CYS A 11 10.340 6.591 10.565 1.00 14.30 H new ATOM 196 N VAL A 12 7.874 5.160 11.901 1.00 41.23 N ATOM 197 CA VAL A 12 7.201 3.873 11.774 1.00 45.12 C ATOM 198 C VAL A 12 6.471 3.763 10.440 1.00 54.44 C ATOM 199 O VAL A 12 5.897 4.736 9.950 1.00 43.40 O ATOM 200 CB VAL A 12 6.192 3.653 12.917 1.00 53.35 C ATOM 201 CG1 VAL A 12 6.918 3.344 14.218 1.00 25.41 C ATOM 202 CG2 VAL A 12 5.292 4.869 13.075 1.00 34.31 C ATOM 0 H VAL A 12 7.378 5.940 11.470 1.00 41.23 H new ATOM 0 HA VAL A 12 7.973 3.106 11.827 1.00 45.12 H new ATOM 0 HB VAL A 12 5.566 2.797 12.666 1.00 53.35 H new ATOM 0 HG11 VAL A 12 6.189 3.192 15.014 1.00 25.41 H new ATOM 0 HG12 VAL A 12 7.516 2.441 14.095 1.00 25.41 H new ATOM 0 HG13 VAL A 12 7.570 4.178 14.478 1.00 25.41 H new ATOM 0 HG21 VAL A 12 4.586 4.696 13.887 1.00 34.31 H new ATOM 0 HG22 VAL A 12 5.900 5.744 13.304 1.00 34.31 H new ATOM 0 HG23 VAL A 12 4.745 5.039 12.148 1.00 34.31 H new ATOM 212 N THR A 13 6.498 2.570 9.853 1.00 61.42 N ATOM 213 CA THR A 13 5.840 2.332 8.574 1.00 14.20 C ATOM 214 C THR A 13 4.371 1.973 8.770 1.00 44.22 C ATOM 215 O THR A 13 4.049 0.947 9.371 1.00 64.42 O ATOM 216 CB THR A 13 6.532 1.204 7.788 1.00 42.14 C ATOM 217 OG1 THR A 13 7.927 1.164 8.114 1.00 63.43 O ATOM 218 CG2 THR A 13 6.363 1.405 6.290 1.00 14.03 C ATOM 0 H THR A 13 6.969 1.754 10.243 1.00 61.42 H new ATOM 0 HA THR A 13 5.912 3.258 8.004 1.00 14.20 H new ATOM 0 HB THR A 13 6.066 0.259 8.067 1.00 42.14 H new ATOM 0 HG1 THR A 13 8.360 0.443 7.611 1.00 63.43 H new ATOM 0 HG21 THR A 13 6.860 0.595 5.756 1.00 14.03 H new ATOM 0 HG22 THR A 13 5.302 1.406 6.040 1.00 14.03 H new ATOM 0 HG23 THR A 13 6.805 2.358 5.999 1.00 14.03 H new