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+ -131:sc= 0 (180deg=-0.621) USER MOD Single : A 9 GLN : amide:sc=-0.000685 X(o=-0.00068,f=-0.33) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 25 N ARG A 3 3.140 4.562 4.105 1.00 21.44 N ATOM 26 CA ARG A 3 3.461 5.953 4.402 1.00 45.14 C ATOM 27 C ARG A 3 4.484 6.046 5.531 1.00 20.23 C ATOM 28 O ARG A 3 4.340 5.395 6.567 1.00 23.22 O ATOM 29 CB ARG A 3 2.195 6.721 4.784 1.00 32.32 C ATOM 30 CG ARG A 3 1.196 6.854 3.645 1.00 11.41 C ATOM 31 CD ARG A 3 1.575 7.985 2.702 1.00 21.52 C ATOM 32 NE ARG A 3 0.423 8.485 1.956 1.00 5.50 N ATOM 33 CZ ARG A 3 -0.066 7.890 0.874 1.00 63.21 C ATOM 34 NH1 ARG A 3 0.495 6.780 0.413 1.00 11.31 N1+ ATOM 35 NH2 ARG A 3 -1.117 8.405 0.250 1.00 41.23 N ATOM 0 HA ARG A 3 3.892 6.399 3.506 1.00 45.14 H new ATOM 0 HB2 ARG A 3 1.713 6.217 5.622 1.00 32.32 H new ATOM 0 HB3 ARG A 3 2.474 7.716 5.129 1.00 32.32 H new ATOM 0 HG2 ARG A 3 1.148 5.917 3.090 1.00 11.41 H new ATOM 0 HG3 ARG A 3 0.201 7.035 4.051 1.00 11.41 H new ATOM 0 HD2 ARG A 3 2.018 8.800 3.274 1.00 21.52 H new ATOM 0 HD3 ARG A 3 2.335 7.635 2.003 1.00 21.52 H new ATOM 0 HE ARG A 3 -0.031 9.338 2.284 1.00 5.50 H new ATOM 0 HH11 ARG A 3 1.304 6.381 0.890 1.00 11.31 H new ATOM 0 HH12 ARG A 3 0.117 6.325 -0.418 1.00 11.31 H new ATOM 0 HH21 ARG A 3 -1.551 9.259 0.601 1.00 41.23 H new ATOM 0 HH22 ARG A 3 -1.492 7.947 -0.581 1.00 41.23 H new ATOM 49 N ARG A 4 5.516 6.856 5.322 1.00 21.00 N ATOM 50 CA ARG A 4 6.564 7.032 6.321 1.00 71.20 C ATOM 51 C ARG A 4 6.343 8.312 7.121 1.00 23.23 C ATOM 52 O ARG A 4 6.497 9.418 6.598 1.00 12.35 O ATOM 53 CB ARG A 4 7.938 7.067 5.649 1.00 52.12 C ATOM 54 CG ARG A 4 9.073 6.626 6.559 1.00 2.45 C ATOM 55 CD ARG A 4 10.263 6.122 5.758 1.00 74.43 C ATOM 56 NE ARG A 4 11.437 5.909 6.600 1.00 35.11 N ATOM 57 CZ ARG A 4 12.638 5.598 6.123 1.00 65.44 C ATOM 58 NH1 ARG A 4 12.821 5.465 4.816 1.00 3.00 N1+ ATOM 59 NH2 ARG A 4 13.658 5.421 6.952 1.00 3.13 N ATOM 0 H ARG A 4 5.649 7.401 4.470 1.00 21.00 H new ATOM 0 HA ARG A 4 6.524 6.185 7.006 1.00 71.20 H new ATOM 0 HB2 ARG A 4 7.919 6.424 4.769 1.00 52.12 H new ATOM 0 HB3 ARG A 4 8.136 8.080 5.300 1.00 52.12 H new ATOM 0 HG2 ARG A 4 9.383 7.461 7.187 1.00 2.45 H new ATOM 0 HG3 ARG A 4 8.722 5.839 7.226 1.00 2.45 H new ATOM 0 HD2 ARG A 4 9.998 5.188 5.263 1.00 74.43 H new ATOM 0 HD3 ARG A 4 10.504 6.841 4.975 1.00 74.43 H new ATOM 0 HE ARG A 4 11.329 6.004 7.610 1.00 35.11 H new ATOM 0 HH11 ARG A 4 12.039 5.601 4.175 1.00 3.00 H new ATOM 0 HH12 ARG A 4 13.743 5.226 4.452 1.00 3.00 H new ATOM 0 HH21 ARG A 4 13.522 5.523 7.958 1.00 3.13 H new ATOM 0 HH22 ARG A 4 14.579 5.182 6.584 1.00 3.13 H new ATOM 73 N LEU A 5 5.982 8.157 8.389 1.00 74.21 N ATOM 74 CA LEU A 5 5.740 9.301 9.262 1.00 21.02 C ATOM 75 C LEU A 5 6.544 9.181 10.552 1.00 13.34 C ATOM 76 O LEU A 5 6.543 8.136 11.203 1.00 43.32 O ATOM 77 CB LEU A 5 4.248 9.413 9.585 1.00 32.32 C ATOM 78 CG LEU A 5 3.839 10.598 10.461 1.00 24.12 C ATOM 79 CD1 LEU A 5 2.426 11.049 10.124 1.00 52.03 C ATOM 80 CD2 LEU A 5 3.949 10.236 11.934 1.00 23.04 C ATOM 0 H LEU A 5 5.850 7.250 8.837 1.00 74.21 H new ATOM 0 HA LEU A 5 6.061 10.202 8.739 1.00 21.02 H new ATOM 0 HB2 LEU A 5 3.697 9.473 8.647 1.00 32.32 H new ATOM 0 HB3 LEU A 5 3.934 8.495 10.081 1.00 32.32 H new ATOM 0 HG LEU A 5 4.520 11.425 10.260 1.00 24.12 H new ATOM 0 HD11 LEU A 5 2.153 11.893 10.757 1.00 52.03 H new ATOM 0 HD12 LEU A 5 2.380 11.351 9.078 1.00 52.03 H new ATOM 0 HD13 LEU A 5 1.731 10.227 10.295 1.00 52.03 H new ATOM 0 HD21 LEU A 5 3.654 11.091 12.542 1.00 23.04 H new ATOM 0 HD22 LEU A 5 3.293 9.393 12.151 1.00 23.04 H new ATOM 0 HD23 LEU A 5 4.979 9.964 12.166 1.00 23.04 H new ATOM 92 N CYS A 6 7.228 10.260 10.918 1.00 70.23 N ATOM 93 CA CYS A 6 8.037 10.277 12.132 1.00 11.24 C ATOM 94 C CYS A 6 7.446 11.233 13.164 1.00 71.41 C ATOM 95 O CYS A 6 7.237 12.414 12.885 1.00 1.24 O ATOM 96 CB CYS A 6 9.474 10.688 11.806 1.00 44.43 C ATOM 97 SG CYS A 6 10.277 9.645 10.545 1.00 5.11 S ATOM 0 H CYS A 6 7.238 11.134 10.392 1.00 70.23 H new ATOM 0 HA CYS A 6 8.040 9.271 12.552 1.00 11.24 H new ATOM 0 HB2 CYS A 6 9.476 11.722 11.462 1.00 44.43 H new ATOM 0 HB3 CYS A 6 10.066 10.655 12.720 1.00 44.43 H new ATOM 102 N TYR A 7 7.177 10.713 14.357 1.00 72.31 N ATOM 103 CA TYR A 7 6.608 11.518 15.431 1.00 41.52 C ATOM 104 C TYR A 7 7.375 11.311 16.733 1.00 24.10 C ATOM 105 O TYR A 7 7.740 10.188 17.081 1.00 1.14 O ATOM 106 CB TYR A 7 5.133 11.167 15.633 1.00 34.42 C ATOM 107 CG TYR A 7 4.282 12.344 16.054 1.00 12.55 C ATOM 108 CD1 TYR A 7 4.269 13.517 15.309 1.00 25.45 C ATOM 109 CD2 TYR A 7 3.493 12.284 17.196 1.00 44.45 C ATOM 110 CE1 TYR A 7 3.493 14.595 15.690 1.00 42.41 C ATOM 111 CE2 TYR A 7 2.713 13.357 17.583 1.00 71.34 C ATOM 112 CZ TYR A 7 2.717 14.511 16.826 1.00 34.11 C ATOM 113 OH TYR A 7 1.943 15.582 17.210 1.00 64.40 O ATOM 0 H TYR A 7 7.344 9.738 14.604 1.00 72.31 H new ATOM 0 HA TYR A 7 6.689 12.567 15.146 1.00 41.52 H new ATOM 0 HB2 TYR A 7 4.736 10.756 14.705 1.00 34.42 H new ATOM 0 HB3 TYR A 7 5.055 10.384 16.388 1.00 34.42 H new ATOM 0 HD1 TYR A 7 4.875 13.587 14.418 1.00 25.45 H new ATOM 0 HD2 TYR A 7 3.489 11.383 17.792 1.00 44.45 H new ATOM 0 HE1 TYR A 7 3.495 15.500 15.100 1.00 42.41 H new ATOM 0 HE2 TYR A 7 2.104 13.293 18.473 1.00 71.34 H new ATOM 0 HH TYR A 7 1.457 15.357 18.031 1.00 64.40 H new ATOM 123 N LYS A 8 7.617 12.403 17.450 1.00 12.34 N ATOM 124 CA LYS A 8 8.340 12.344 18.715 1.00 43.21 C ATOM 125 C LYS A 8 9.666 11.609 18.550 1.00 54.23 C ATOM 126 O LYS A 8 10.048 10.805 19.400 1.00 12.21 O ATOM 127 CB LYS A 8 7.488 11.650 19.781 1.00 55.33 C ATOM 128 CG LYS A 8 6.205 12.392 20.113 1.00 31.14 C ATOM 129 CD LYS A 8 5.529 11.816 21.345 1.00 0.33 C ATOM 130 CE LYS A 8 4.634 10.639 20.991 1.00 62.13 C ATOM 131 NZ LYS A 8 5.378 9.349 21.008 1.00 4.24 N1+ ATOM 0 H LYS A 8 7.323 13.341 17.176 1.00 12.34 H new ATOM 0 HA LYS A 8 8.549 13.365 19.034 1.00 43.21 H new ATOM 0 HB2 LYS A 8 7.239 10.646 19.438 1.00 55.33 H new ATOM 0 HB3 LYS A 8 8.079 11.538 20.690 1.00 55.33 H new ATOM 0 HG2 LYS A 8 6.426 13.446 20.278 1.00 31.14 H new ATOM 0 HG3 LYS A 8 5.523 12.338 19.264 1.00 31.14 H new ATOM 0 HD2 LYS A 8 6.286 11.496 22.061 1.00 0.33 H new ATOM 0 HD3 LYS A 8 4.937 12.591 21.832 1.00 0.33 H new ATOM 0 HE2 LYS A 8 3.805 10.589 21.697 1.00 62.13 H new ATOM 0 HE3 LYS A 8 4.202 10.796 20.002 1.00 62.13 H new ATOM 0 HZ1 LYS A 8 5.182 8.823 20.132 1.00 4.24 H new ATOM 0 HZ2 LYS A 8 6.398 9.538 21.077 1.00 4.24 H new ATOM 0 HZ3 LYS A 8 5.074 8.784 21.826 1.00 4.24 H new ATOM 145 N GLN A 9 10.361 11.890 17.454 1.00 41.24 N ATOM 146 CA GLN A 9 11.644 11.254 17.180 1.00 21.41 C ATOM 147 C GLN A 9 11.481 9.748 17.011 1.00 23.11 C ATOM 148 O GLN A 9 12.345 8.971 17.416 1.00 75.51 O ATOM 149 CB GLN A 9 12.634 11.548 18.309 1.00 12.21 C ATOM 150 CG GLN A 9 12.651 13.006 18.739 1.00 43.25 C ATOM 151 CD GLN A 9 12.927 13.952 17.587 1.00 4.43 C ATOM 152 OE1 GLN A 9 13.700 13.637 16.682 1.00 71.33 O ATOM 153 NE2 GLN A 9 12.294 15.119 17.614 1.00 52.14 N ATOM 0 H GLN A 9 10.058 12.554 16.741 1.00 41.24 H new ATOM 0 HA GLN A 9 12.033 11.665 16.248 1.00 21.41 H new ATOM 0 HB2 GLN A 9 12.386 10.927 19.170 1.00 12.21 H new ATOM 0 HB3 GLN A 9 13.635 11.261 17.987 1.00 12.21 H new ATOM 0 HG2 GLN A 9 11.691 13.259 19.190 1.00 43.25 H new ATOM 0 HG3 GLN A 9 13.411 13.145 19.508 1.00 43.25 H new ATOM 0 HE21 GLN A 9 11.662 15.339 18.384 1.00 52.14 H new ATOM 0 HE22 GLN A 9 12.440 15.796 16.865 1.00 52.14 H new ATOM 162 N ARG A 10 10.368 9.342 16.410 1.00 40.52 N ATOM 163 CA ARG A 10 10.090 7.928 16.189 1.00 3.44 C ATOM 164 C ARG A 10 9.430 7.710 14.830 1.00 75.40 C ATOM 165 O ARG A 10 8.345 8.226 14.565 1.00 73.13 O ATOM 166 CB ARG A 10 9.189 7.383 17.298 1.00 15.33 C ATOM 167 CG ARG A 10 8.881 5.901 17.161 1.00 74.13 C ATOM 168 CD ARG A 10 8.230 5.348 18.419 1.00 12.41 C ATOM 169 NE ARG A 10 9.220 4.872 19.382 1.00 12.21 N ATOM 170 CZ ARG A 10 8.909 4.186 20.477 1.00 44.43 C ATOM 171 NH1 ARG A 10 7.643 3.900 20.747 1.00 55.44 N1+ ATOM 172 NH2 ARG A 10 9.866 3.787 21.305 1.00 23.33 N ATOM 0 H ARG A 10 9.643 9.973 16.067 1.00 40.52 H new ATOM 0 HA ARG A 10 11.038 7.391 16.204 1.00 3.44 H new ATOM 0 HB2 ARG A 10 9.667 7.558 18.262 1.00 15.33 H new ATOM 0 HB3 ARG A 10 8.253 7.941 17.301 1.00 15.33 H new ATOM 0 HG2 ARG A 10 8.220 5.743 16.309 1.00 74.13 H new ATOM 0 HG3 ARG A 10 9.802 5.354 16.956 1.00 74.13 H new ATOM 0 HD2 ARG A 10 7.618 6.122 18.881 1.00 12.41 H new ATOM 0 HD3 ARG A 10 7.561 4.530 18.152 1.00 12.41 H new ATOM 0 HE ARG A 10 10.203 5.077 19.204 1.00 12.21 H new ATOM 0 HH11 ARG A 10 6.905 4.207 20.114 1.00 55.44 H new ATOM 0 HH12 ARG A 10 7.407 3.373 21.588 1.00 55.44 H new ATOM 0 HH21 ARG A 10 10.841 4.007 21.101 1.00 23.33 H new ATOM 0 HH22 ARG A 10 9.627 3.261 22.145 1.00 23.33 H new ATOM 186 N CYS A 11 10.095 6.941 13.973 1.00 0.22 N ATOM 187 CA CYS A 11 9.574 6.654 12.642 1.00 35.35 C ATOM 188 C CYS A 11 8.951 5.262 12.589 1.00 32.42 C ATOM 189 O CYS A 11 9.502 4.303 13.130 1.00 54.35 O ATOM 190 CB CYS A 11 10.691 6.765 11.601 1.00 14.30 C ATOM 191 SG CYS A 11 11.521 8.386 11.571 1.00 34.14 S ATOM 0 H CYS A 11 10.995 6.506 14.177 1.00 0.22 H new ATOM 0 HA CYS A 11 8.800 7.387 12.416 1.00 35.35 H new ATOM 0 HB2 CYS A 11 11.434 5.992 11.797 1.00 14.30 H new ATOM 0 HB3 CYS A 11 10.275 6.564 10.614 1.00 14.30 H new ATOM 196 N VAL A 12 7.798 5.160 11.934 1.00 41.23 N ATOM 197 CA VAL A 12 7.100 3.886 11.809 1.00 45.12 C ATOM 198 C VAL A 12 6.409 3.769 10.455 1.00 54.44 C ATOM 199 O VAL A 12 5.809 4.726 9.966 1.00 43.40 O ATOM 200 CB VAL A 12 6.053 3.708 12.924 1.00 53.35 C ATOM 201 CG1 VAL A 12 6.735 3.442 14.259 1.00 25.41 C ATOM 202 CG2 VAL A 12 5.154 4.932 13.011 1.00 34.31 C ATOM 0 H VAL A 12 7.328 5.944 11.482 1.00 41.23 H new ATOM 0 HA VAL A 12 7.852 3.103 11.899 1.00 45.12 H new ATOM 0 HB VAL A 12 5.432 2.846 12.681 1.00 53.35 H new ATOM 0 HG11 VAL A 12 5.980 3.319 15.035 1.00 25.41 H new ATOM 0 HG12 VAL A 12 7.333 2.534 14.187 1.00 25.41 H new ATOM 0 HG13 VAL A 12 7.381 4.283 14.511 1.00 25.41 H new ATOM 0 HG21 VAL A 12 4.420 4.789 13.804 1.00 34.31 H new ATOM 0 HG22 VAL A 12 5.758 5.812 13.230 1.00 34.31 H new ATOM 0 HG23 VAL A 12 4.639 5.073 12.061 1.00 34.31 H new ATOM 212 N THR A 13 6.496 2.587 9.853 1.00 61.42 N ATOM 213 CA THR A 13 5.880 2.344 8.554 1.00 14.20 C ATOM 214 C THR A 13 4.444 1.857 8.711 1.00 44.22 C ATOM 215 O THR A 13 4.188 0.847 9.366 1.00 64.42 O ATOM 216 CB THR A 13 6.676 1.306 7.741 1.00 42.14 C ATOM 217 OG1 THR A 13 8.081 1.493 7.949 1.00 63.43 O ATOM 218 CG2 THR A 13 6.358 1.422 6.258 1.00 14.03 C ATOM 0 H THR A 13 6.987 1.783 10.244 1.00 61.42 H new ATOM 0 HA THR A 13 5.883 3.294 8.019 1.00 14.20 H new ATOM 0 HB THR A 13 6.388 0.311 8.082 1.00 42.14 H new ATOM 0 HG1 THR A 13 8.580 0.828 7.430 1.00 63.43 H new ATOM 0 HG21 THR A 13 6.932 0.679 5.704 1.00 14.03 H new ATOM 0 HG22 THR A 13 5.293 1.250 6.100 1.00 14.03 H new ATOM 0 HG23 THR A 13 6.621 2.420 5.906 1.00 14.03 H new