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=-0.000284 X(o=-0.00028,f=-0.086) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 25 N ARG A 3 3.183 4.417 4.269 1.00 21.44 N ATOM 26 CA ARG A 3 3.455 5.823 4.539 1.00 45.14 C ATOM 27 C ARG A 3 4.552 5.974 5.588 1.00 20.23 C ATOM 28 O ARG A 3 4.548 5.285 6.608 1.00 23.22 O ATOM 29 CB ARG A 3 2.183 6.530 5.011 1.00 32.32 C ATOM 30 CG ARG A 3 1.184 6.794 3.896 1.00 11.41 C ATOM 31 CD ARG A 3 0.241 7.934 4.252 1.00 21.52 C ATOM 32 NE ARG A 3 -0.710 8.212 3.180 1.00 5.50 N ATOM 33 CZ ARG A 3 -1.723 7.411 2.870 1.00 63.21 C ATOM 34 NH1 ARG A 3 -1.917 6.288 3.547 1.00 11.31 N1+ ATOM 35 NH2 ARG A 3 -2.547 7.734 1.880 1.00 41.23 N ATOM 0 HA ARG A 3 3.797 6.284 3.612 1.00 45.14 H new ATOM 0 HB2 ARG A 3 1.704 5.924 5.780 1.00 32.32 H new ATOM 0 HB3 ARG A 3 2.455 7.478 5.476 1.00 32.32 H new ATOM 0 HG2 ARG A 3 1.718 7.035 2.977 1.00 11.41 H new ATOM 0 HG3 ARG A 3 0.607 5.890 3.701 1.00 11.41 H new ATOM 0 HD2 ARG A 3 -0.303 7.684 5.163 1.00 21.52 H new ATOM 0 HD3 ARG A 3 0.821 8.832 4.464 1.00 21.52 H new ATOM 0 HE ARG A 3 -0.590 9.069 2.639 1.00 5.50 H new ATOM 0 HH11 ARG A 3 -1.287 6.037 4.309 1.00 11.31 H new ATOM 0 HH12 ARG A 3 -2.696 5.675 3.306 1.00 11.31 H new ATOM 0 HH21 ARG A 3 -2.402 8.598 1.357 1.00 41.23 H new ATOM 0 HH22 ARG A 3 -3.325 7.118 1.642 1.00 41.23 H new ATOM 49 N ARG A 4 5.490 6.879 5.329 1.00 21.00 N ATOM 50 CA ARG A 4 6.596 7.118 6.250 1.00 71.20 C ATOM 51 C ARG A 4 6.347 8.374 7.082 1.00 23.23 C ATOM 52 O ARG A 4 6.474 9.495 6.586 1.00 12.35 O ATOM 53 CB ARG A 4 7.910 7.256 5.480 1.00 52.12 C ATOM 54 CG ARG A 4 9.125 7.430 6.375 1.00 2.45 C ATOM 55 CD ARG A 4 10.385 6.889 5.716 1.00 74.43 C ATOM 56 NE ARG A 4 10.505 5.442 5.873 1.00 35.11 N ATOM 57 CZ ARG A 4 11.614 4.764 5.599 1.00 65.44 C ATOM 58 NH1 ARG A 4 12.692 5.399 5.158 1.00 3.00 N1+ ATOM 59 NH2 ARG A 4 11.647 3.448 5.767 1.00 3.13 N ATOM 0 H ARG A 4 5.507 7.459 4.490 1.00 21.00 H new ATOM 0 HA ARG A 4 6.667 6.264 6.923 1.00 71.20 H new ATOM 0 HB2 ARG A 4 8.051 6.372 4.858 1.00 52.12 H new ATOM 0 HB3 ARG A 4 7.839 8.111 4.808 1.00 52.12 H new ATOM 0 HG2 ARG A 4 9.259 8.487 6.607 1.00 2.45 H new ATOM 0 HG3 ARG A 4 8.958 6.915 7.321 1.00 2.45 H new ATOM 0 HD2 ARG A 4 10.376 7.139 4.655 1.00 74.43 H new ATOM 0 HD3 ARG A 4 11.259 7.375 6.150 1.00 74.43 H new ATOM 0 HE ARG A 4 9.694 4.924 6.211 1.00 35.11 H new ATOM 0 HH11 ARG A 4 12.671 6.411 5.028 1.00 3.00 H new ATOM 0 HH12 ARG A 4 13.542 4.876 4.948 1.00 3.00 H new ATOM 0 HH21 ARG A 4 10.820 2.956 6.107 1.00 3.13 H new ATOM 0 HH22 ARG A 4 12.499 2.928 5.556 1.00 3.13 H new ATOM 73 N LEU A 5 5.993 8.179 8.347 1.00 74.21 N ATOM 74 CA LEU A 5 5.727 9.296 9.248 1.00 21.02 C ATOM 75 C LEU A 5 6.539 9.165 10.532 1.00 13.34 C ATOM 76 O LEU A 5 6.572 8.102 11.154 1.00 43.32 O ATOM 77 CB LEU A 5 4.234 9.364 9.580 1.00 32.32 C ATOM 78 CG LEU A 5 3.842 10.311 10.714 1.00 24.12 C ATOM 79 CD1 LEU A 5 4.147 11.752 10.337 1.00 52.03 C ATOM 80 CD2 LEU A 5 2.369 10.147 11.059 1.00 23.04 C ATOM 0 H LEU A 5 5.883 7.259 8.773 1.00 74.21 H new ATOM 0 HA LEU A 5 6.024 10.216 8.744 1.00 21.02 H new ATOM 0 HB2 LEU A 5 3.695 9.663 8.681 1.00 32.32 H new ATOM 0 HB3 LEU A 5 3.893 8.361 9.837 1.00 32.32 H new ATOM 0 HG LEU A 5 4.432 10.057 11.595 1.00 24.12 H new ATOM 0 HD11 LEU A 5 3.861 12.411 11.157 1.00 52.03 H new ATOM 0 HD12 LEU A 5 5.214 11.859 10.141 1.00 52.03 H new ATOM 0 HD13 LEU A 5 3.585 12.021 9.443 1.00 52.03 H new ATOM 0 HD21 LEU A 5 2.107 10.829 11.868 1.00 23.04 H new ATOM 0 HD22 LEU A 5 1.762 10.374 10.182 1.00 23.04 H new ATOM 0 HD23 LEU A 5 2.181 9.121 11.374 1.00 23.04 H new ATOM 92 N CYS A 6 7.194 10.252 10.924 1.00 70.23 N ATOM 93 CA CYS A 6 8.006 10.262 12.135 1.00 11.24 C ATOM 94 C CYS A 6 7.422 11.215 13.175 1.00 71.41 C ATOM 95 O CYS A 6 7.218 12.398 12.902 1.00 1.24 O ATOM 96 CB CYS A 6 9.444 10.667 11.807 1.00 44.43 C ATOM 97 SG CYS A 6 10.237 9.630 10.536 1.00 5.11 S ATOM 0 H CYS A 6 7.178 11.139 10.420 1.00 70.23 H new ATOM 0 HA CYS A 6 8.005 9.254 12.551 1.00 11.24 H new ATOM 0 HB2 CYS A 6 9.450 11.704 11.471 1.00 44.43 H new ATOM 0 HB3 CYS A 6 10.039 10.624 12.719 1.00 44.43 H new ATOM 102 N TYR A 7 7.157 10.690 14.366 1.00 72.31 N ATOM 103 CA TYR A 7 6.595 11.494 15.446 1.00 41.52 C ATOM 104 C TYR A 7 7.376 11.289 16.740 1.00 24.10 C ATOM 105 O TYR A 7 7.753 10.167 17.082 1.00 1.14 O ATOM 106 CB TYR A 7 5.124 11.135 15.663 1.00 34.42 C ATOM 107 CG TYR A 7 4.273 12.308 16.097 1.00 12.55 C ATOM 108 CD1 TYR A 7 4.247 13.484 15.358 1.00 25.45 C ATOM 109 CD2 TYR A 7 3.495 12.239 17.247 1.00 44.45 C ATOM 110 CE1 TYR A 7 3.473 14.559 15.751 1.00 42.41 C ATOM 111 CE2 TYR A 7 2.716 13.308 17.646 1.00 71.34 C ATOM 112 CZ TYR A 7 2.708 14.465 16.895 1.00 34.11 C ATOM 113 OH TYR A 7 1.935 15.532 17.291 1.00 64.40 O ATOM 0 H TYR A 7 7.322 9.713 14.608 1.00 72.31 H new ATOM 0 HA TYR A 7 6.668 12.543 15.161 1.00 41.52 H new ATOM 0 HB2 TYR A 7 4.718 10.725 14.738 1.00 34.42 H new ATOM 0 HB3 TYR A 7 5.057 10.350 16.416 1.00 34.42 H new ATOM 0 HD1 TYR A 7 4.842 13.559 14.460 1.00 25.45 H new ATOM 0 HD2 TYR A 7 3.500 11.335 17.838 1.00 44.45 H new ATOM 0 HE1 TYR A 7 3.467 15.467 15.166 1.00 42.41 H new ATOM 0 HE2 TYR A 7 2.116 13.238 18.541 1.00 71.34 H new ATOM 0 HH TYR A 7 1.457 15.302 18.115 1.00 64.40 H new ATOM 123 N LYS A 8 7.615 12.381 17.458 1.00 12.34 N ATOM 124 CA LYS A 8 8.349 12.325 18.716 1.00 43.21 C ATOM 125 C LYS A 8 9.677 11.595 18.539 1.00 54.23 C ATOM 126 O LYS A 8 10.073 10.796 19.387 1.00 12.21 O ATOM 127 CB LYS A 8 7.511 11.626 19.789 1.00 55.33 C ATOM 128 CG LYS A 8 6.294 12.424 20.226 1.00 31.14 C ATOM 129 CD LYS A 8 5.371 11.597 21.105 1.00 0.33 C ATOM 130 CE LYS A 8 5.851 11.571 22.548 1.00 62.13 C ATOM 131 NZ LYS A 8 4.832 10.980 23.460 1.00 4.24 N1+ ATOM 0 H LYS A 8 7.310 13.317 17.189 1.00 12.34 H new ATOM 0 HA LYS A 8 8.555 13.347 19.033 1.00 43.21 H new ATOM 0 HB2 LYS A 8 7.183 10.658 19.409 1.00 55.33 H new ATOM 0 HB3 LYS A 8 8.139 11.431 20.659 1.00 55.33 H new ATOM 0 HG2 LYS A 8 6.616 13.312 20.770 1.00 31.14 H new ATOM 0 HG3 LYS A 8 5.749 12.768 19.347 1.00 31.14 H new ATOM 0 HD2 LYS A 8 4.362 12.008 21.063 1.00 0.33 H new ATOM 0 HD3 LYS A 8 5.316 10.579 20.720 1.00 0.33 H new ATOM 0 HE2 LYS A 8 6.774 10.996 22.613 1.00 62.13 H new ATOM 0 HE3 LYS A 8 6.084 12.585 22.872 1.00 62.13 H new ATOM 0 HZ1 LYS A 8 5.196 10.980 24.434 1.00 4.24 H new ATOM 0 HZ2 LYS A 8 3.959 11.544 23.417 1.00 4.24 H new ATOM 0 HZ3 LYS A 8 4.628 10.003 23.167 1.00 4.24 H new ATOM 145 N GLN A 9 10.360 11.879 17.434 1.00 41.24 N ATOM 146 CA GLN A 9 11.644 11.250 17.149 1.00 21.41 C ATOM 147 C GLN A 9 11.486 9.743 16.978 1.00 23.11 C ATOM 148 O GLN A 9 12.357 8.969 17.374 1.00 75.51 O ATOM 149 CB GLN A 9 12.642 11.546 18.269 1.00 12.21 C ATOM 150 CG GLN A 9 12.649 13.002 18.708 1.00 43.25 C ATOM 151 CD GLN A 9 13.949 13.404 19.375 1.00 4.43 C ATOM 152 OE1 GLN A 9 15.029 13.240 18.807 1.00 71.33 O ATOM 153 NE2 GLN A 9 13.853 13.934 20.589 1.00 52.14 N ATOM 0 H GLN A 9 10.046 12.539 16.723 1.00 41.24 H new ATOM 0 HA GLN A 9 12.023 11.666 16.216 1.00 21.41 H new ATOM 0 HB2 GLN A 9 12.408 10.917 19.128 1.00 12.21 H new ATOM 0 HB3 GLN A 9 13.642 11.271 17.935 1.00 12.21 H new ATOM 0 HG2 GLN A 9 12.478 13.640 17.841 1.00 43.25 H new ATOM 0 HG3 GLN A 9 11.823 13.173 19.398 1.00 43.25 H new ATOM 0 HE21 GLN A 9 12.938 14.052 21.023 1.00 52.14 H new ATOM 0 HE22 GLN A 9 14.695 14.223 21.087 1.00 52.14 H new ATOM 162 N ARG A 10 10.368 9.333 16.387 1.00 40.52 N ATOM 163 CA ARG A 10 10.095 7.918 16.165 1.00 3.44 C ATOM 164 C ARG A 10 9.424 7.699 14.812 1.00 75.40 C ATOM 165 O ARG A 10 8.332 8.207 14.560 1.00 73.13 O ATOM 166 CB ARG A 10 9.207 7.367 17.282 1.00 15.33 C ATOM 167 CG ARG A 10 9.010 5.862 17.217 1.00 74.13 C ATOM 168 CD ARG A 10 8.282 5.341 18.447 1.00 12.41 C ATOM 169 NE ARG A 10 9.204 5.016 19.532 1.00 12.21 N ATOM 170 CZ ARG A 10 8.825 4.451 20.673 1.00 44.43 C ATOM 171 NH1 ARG A 10 7.550 4.152 20.878 1.00 55.44 N1+ ATOM 172 NH2 ARG A 10 9.724 4.184 21.613 1.00 23.33 N ATOM 0 H ARG A 10 9.637 9.961 16.053 1.00 40.52 H new ATOM 0 HA ARG A 10 11.046 7.385 16.170 1.00 3.44 H new ATOM 0 HB2 ARG A 10 9.647 7.626 18.245 1.00 15.33 H new ATOM 0 HB3 ARG A 10 8.233 7.855 17.234 1.00 15.33 H new ATOM 0 HG2 ARG A 10 8.443 5.607 16.322 1.00 74.13 H new ATOM 0 HG3 ARG A 10 9.979 5.371 17.131 1.00 74.13 H new ATOM 0 HD2 ARG A 10 7.568 6.090 18.790 1.00 12.41 H new ATOM 0 HD3 ARG A 10 7.709 4.453 18.180 1.00 12.41 H new ATOM 0 HE ARG A 10 10.192 5.235 19.407 1.00 12.21 H new ATOM 0 HH11 ARG A 10 6.856 4.356 20.158 1.00 55.44 H new ATOM 0 HH12 ARG A 10 7.263 3.718 21.755 1.00 55.44 H new ATOM 0 HH21 ARG A 10 10.706 4.413 21.459 1.00 23.33 H new ATOM 0 HH22 ARG A 10 9.433 3.750 22.489 1.00 23.33 H new ATOM 186 N CYS A 11 10.086 6.940 13.946 1.00 0.22 N ATOM 187 CA CYS A 11 9.556 6.654 12.618 1.00 35.35 C ATOM 188 C CYS A 11 8.922 5.266 12.573 1.00 32.42 C ATOM 189 O CYS A 11 9.462 4.307 13.126 1.00 54.35 O ATOM 190 CB CYS A 11 10.666 6.753 11.570 1.00 14.30 C ATOM 191 SG CYS A 11 11.478 8.382 11.500 1.00 34.14 S ATOM 0 H CYS A 11 10.991 6.511 14.140 1.00 0.22 H new ATOM 0 HA CYS A 11 8.787 7.394 12.394 1.00 35.35 H new ATOM 0 HB2 CYS A 11 11.418 5.993 11.780 1.00 14.30 H new ATOM 0 HB3 CYS A 11 10.247 6.525 10.590 1.00 14.30 H new ATOM 196 N VAL A 12 7.774 5.167 11.911 1.00 41.23 N ATOM 197 CA VAL A 12 7.066 3.899 11.793 1.00 45.12 C ATOM 198 C VAL A 12 6.391 3.770 10.432 1.00 54.44 C ATOM 199 O VAL A 12 5.794 4.724 9.930 1.00 43.40 O ATOM 200 CB VAL A 12 6.004 3.742 12.897 1.00 53.35 C ATOM 201 CG1 VAL A 12 6.667 3.493 14.243 1.00 25.41 C ATOM 202 CG2 VAL A 12 5.110 4.971 12.953 1.00 34.31 C ATOM 0 H VAL A 12 7.314 5.951 11.448 1.00 41.23 H new ATOM 0 HA VAL A 12 7.811 3.111 11.902 1.00 45.12 H new ATOM 0 HB VAL A 12 5.382 2.879 12.660 1.00 53.35 H new ATOM 0 HG11 VAL A 12 5.901 3.385 15.011 1.00 25.41 H new ATOM 0 HG12 VAL A 12 7.262 2.581 14.192 1.00 25.41 H new ATOM 0 HG13 VAL A 12 7.314 4.335 14.491 1.00 25.41 H new ATOM 0 HG21 VAL A 12 4.365 4.844 13.738 1.00 34.31 H new ATOM 0 HG22 VAL A 12 5.715 5.852 13.167 1.00 34.31 H new ATOM 0 HG23 VAL A 12 4.608 5.100 11.994 1.00 34.31 H new ATOM 212 N THR A 13 6.489 2.586 9.837 1.00 61.42 N ATOM 213 CA THR A 13 5.889 2.333 8.534 1.00 14.20 C ATOM 214 C THR A 13 4.435 1.896 8.673 1.00 44.22 C ATOM 215 O THR A 13 4.145 0.838 9.232 1.00 64.42 O ATOM 216 CB THR A 13 6.664 1.251 7.758 1.00 42.14 C ATOM 217 OG1 THR A 13 8.047 1.280 8.129 1.00 63.43 O ATOM 218 CG2 THR A 13 6.533 1.462 6.257 1.00 14.03 C ATOM 0 H THR A 13 6.979 1.786 10.238 1.00 61.42 H new ATOM 0 HA THR A 13 5.934 3.270 7.980 1.00 14.20 H new ATOM 0 HB THR A 13 6.239 0.279 8.011 1.00 42.14 H new ATOM 0 HG1 THR A 13 8.533 0.589 7.633 1.00 63.43 H new ATOM 0 HG21 THR A 13 7.089 0.686 5.731 1.00 14.03 H new ATOM 0 HG22 THR A 13 5.482 1.412 5.973 1.00 14.03 H new ATOM 0 HG23 THR A 13 6.935 2.440 5.991 1.00 14.03 H new