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 K(o=0,f=-0.82) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 25 N ARG A 3 3.084 4.527 4.239 1.00 21.44 N ATOM 26 CA ARG A 3 3.480 5.917 4.431 1.00 45.14 C ATOM 27 C ARG A 3 4.545 6.032 5.518 1.00 20.23 C ATOM 28 O ARG A 3 4.473 5.359 6.546 1.00 23.22 O ATOM 29 CB ARG A 3 2.265 6.770 4.800 1.00 32.32 C ATOM 30 CG ARG A 3 1.273 6.941 3.661 1.00 11.41 C ATOM 31 CD ARG A 3 1.781 7.930 2.623 1.00 21.52 C ATOM 32 NE ARG A 3 1.957 9.268 3.182 1.00 5.50 N ATOM 33 CZ ARG A 3 0.960 10.129 3.353 1.00 63.21 C ATOM 34 NH1 ARG A 3 -0.277 9.794 3.012 1.00 11.31 N1+ ATOM 35 NH2 ARG A 3 1.199 11.329 3.868 1.00 41.23 N ATOM 0 HA ARG A 3 3.900 6.282 3.494 1.00 45.14 H new ATOM 0 HB2 ARG A 3 1.756 6.314 5.649 1.00 32.32 H new ATOM 0 HB3 ARG A 3 2.607 7.753 5.124 1.00 32.32 H new ATOM 0 HG2 ARG A 3 1.091 5.976 3.187 1.00 11.41 H new ATOM 0 HG3 ARG A 3 0.318 7.286 4.057 1.00 11.41 H new ATOM 0 HD2 ARG A 3 2.731 7.577 2.221 1.00 21.52 H new ATOM 0 HD3 ARG A 3 1.079 7.974 1.790 1.00 21.52 H new ATOM 0 HE ARG A 3 2.896 9.557 3.456 1.00 5.50 H new ATOM 0 HH11 ARG A 3 -0.465 8.873 2.617 1.00 11.31 H new ATOM 0 HH12 ARG A 3 -1.040 10.458 3.145 1.00 11.31 H new ATOM 0 HH21 ARG A 3 2.149 11.590 4.133 1.00 41.23 H new ATOM 0 HH22 ARG A 3 0.433 11.990 3.999 1.00 41.23 H new ATOM 49 N ARG A 4 5.532 6.891 5.283 1.00 21.00 N ATOM 50 CA ARG A 4 6.612 7.093 6.241 1.00 71.20 C ATOM 51 C ARG A 4 6.381 8.359 7.062 1.00 23.23 C ATOM 52 O ARG A 4 6.527 9.473 6.558 1.00 12.35 O ATOM 53 CB ARG A 4 7.956 7.181 5.515 1.00 52.12 C ATOM 54 CG ARG A 4 9.140 6.755 6.369 1.00 2.45 C ATOM 55 CD ARG A 4 10.455 7.244 5.782 1.00 74.43 C ATOM 56 NE ARG A 4 10.615 8.687 5.926 1.00 35.11 N ATOM 57 CZ ARG A 4 11.581 9.382 5.335 1.00 65.44 C ATOM 58 NH1 ARG A 4 12.469 8.766 4.565 1.00 3.00 N1+ ATOM 59 NH2 ARG A 4 11.662 10.694 5.514 1.00 3.13 N ATOM 0 H ARG A 4 5.606 7.458 4.438 1.00 21.00 H new ATOM 0 HA ARG A 4 6.628 6.239 6.918 1.00 71.20 H new ATOM 0 HB2 ARG A 4 7.919 6.556 4.623 1.00 52.12 H new ATOM 0 HB3 ARG A 4 8.111 8.206 5.179 1.00 52.12 H new ATOM 0 HG2 ARG A 4 9.022 7.149 7.379 1.00 2.45 H new ATOM 0 HG3 ARG A 4 9.159 5.668 6.451 1.00 2.45 H new ATOM 0 HD2 ARG A 4 11.283 6.736 6.276 1.00 74.43 H new ATOM 0 HD3 ARG A 4 10.502 6.978 4.726 1.00 74.43 H new ATOM 0 HE ARG A 4 9.949 9.190 6.512 1.00 35.11 H new ATOM 0 HH11 ARG A 4 12.411 7.757 4.426 1.00 3.00 H new ATOM 0 HH12 ARG A 4 13.210 9.301 4.112 1.00 3.00 H new ATOM 0 HH21 ARG A 4 10.982 11.171 6.106 1.00 3.13 H new ATOM 0 HH22 ARG A 4 12.404 11.226 5.060 1.00 3.13 H new ATOM 73 N LEU A 5 6.021 8.178 8.328 1.00 74.21 N ATOM 74 CA LEU A 5 5.769 9.305 9.219 1.00 21.02 C ATOM 75 C LEU A 5 6.576 9.172 10.506 1.00 13.34 C ATOM 76 O LEU A 5 6.638 8.098 11.105 1.00 43.32 O ATOM 77 CB LEU A 5 4.278 9.399 9.546 1.00 32.32 C ATOM 78 CG LEU A 5 3.869 10.523 10.498 1.00 24.12 C ATOM 79 CD1 LEU A 5 3.817 11.853 9.763 1.00 52.03 C ATOM 80 CD2 LEU A 5 2.524 10.214 11.141 1.00 23.04 C ATOM 0 H LEU A 5 5.897 7.262 8.760 1.00 74.21 H new ATOM 0 HA LEU A 5 6.081 10.216 8.709 1.00 21.02 H new ATOM 0 HB2 LEU A 5 3.729 9.523 8.613 1.00 32.32 H new ATOM 0 HB3 LEU A 5 3.961 8.450 9.979 1.00 32.32 H new ATOM 0 HG LEU A 5 4.618 10.596 11.286 1.00 24.12 H new ATOM 0 HD11 LEU A 5 3.524 12.641 10.457 1.00 52.03 H new ATOM 0 HD12 LEU A 5 4.800 12.080 9.351 1.00 52.03 H new ATOM 0 HD13 LEU A 5 3.089 11.793 8.954 1.00 52.03 H new ATOM 0 HD21 LEU A 5 2.248 11.025 11.816 1.00 23.04 H new ATOM 0 HD22 LEU A 5 1.765 10.113 10.366 1.00 23.04 H new ATOM 0 HD23 LEU A 5 2.595 9.283 11.703 1.00 23.04 H new ATOM 92 N CYS A 6 7.193 10.272 10.928 1.00 70.23 N ATOM 93 CA CYS A 6 7.995 10.280 12.145 1.00 11.24 C ATOM 94 C CYS A 6 7.391 11.215 13.188 1.00 71.41 C ATOM 95 O CYS A 6 7.175 12.398 12.926 1.00 1.24 O ATOM 96 CB CYS A 6 9.431 10.705 11.832 1.00 44.43 C ATOM 97 SG CYS A 6 10.250 9.684 10.565 1.00 5.11 S ATOM 0 H CYS A 6 7.152 11.169 10.444 1.00 70.23 H new ATOM 0 HA CYS A 6 8.004 9.269 12.551 1.00 11.24 H new ATOM 0 HB2 CYS A 6 9.427 11.743 11.500 1.00 44.43 H new ATOM 0 HB3 CYS A 6 10.018 10.666 12.750 1.00 44.43 H new ATOM 102 N TYR A 7 7.122 10.677 14.372 1.00 72.31 N ATOM 103 CA TYR A 7 6.541 11.462 15.455 1.00 41.52 C ATOM 104 C TYR A 7 7.322 11.265 16.750 1.00 24.10 C ATOM 105 O TYR A 7 7.712 10.148 17.092 1.00 1.14 O ATOM 106 CB TYR A 7 5.076 11.075 15.666 1.00 34.42 C ATOM 107 CG TYR A 7 4.199 12.231 16.094 1.00 12.55 C ATOM 108 CD1 TYR A 7 4.156 13.405 15.353 1.00 25.45 C ATOM 109 CD2 TYR A 7 3.417 12.147 17.238 1.00 44.45 C ATOM 110 CE1 TYR A 7 3.357 14.464 15.740 1.00 42.41 C ATOM 111 CE2 TYR A 7 2.614 13.200 17.632 1.00 71.34 C ATOM 112 CZ TYR A 7 2.587 14.356 16.881 1.00 34.11 C ATOM 113 OH TYR A 7 1.790 15.407 17.270 1.00 64.40 O ATOM 0 H TYR A 7 7.297 9.700 14.607 1.00 72.31 H new ATOM 0 HA TYR A 7 6.595 12.514 15.176 1.00 41.52 H new ATOM 0 HB2 TYR A 7 4.683 10.655 14.740 1.00 34.42 H new ATOM 0 HB3 TYR A 7 5.021 10.290 16.420 1.00 34.42 H new ATOM 0 HD1 TYR A 7 4.757 13.492 14.460 1.00 25.45 H new ATOM 0 HD2 TYR A 7 3.437 11.244 17.830 1.00 44.45 H new ATOM 0 HE1 TYR A 7 3.335 15.371 15.154 1.00 42.41 H new ATOM 0 HE2 TYR A 7 2.010 13.118 18.524 1.00 71.34 H new ATOM 0 HH TYR A 7 1.313 15.169 18.092 1.00 64.40 H new ATOM 123 N LYS A 8 7.548 12.360 17.469 1.00 12.34 N ATOM 124 CA LYS A 8 8.280 12.311 18.729 1.00 43.21 C ATOM 125 C LYS A 8 9.618 11.598 18.554 1.00 54.23 C ATOM 126 O LYS A 8 10.021 10.800 19.400 1.00 12.21 O ATOM 127 CB LYS A 8 7.448 11.601 19.800 1.00 55.33 C ATOM 128 CG LYS A 8 6.092 12.241 20.039 1.00 31.14 C ATOM 129 CD LYS A 8 6.133 13.215 21.204 1.00 0.33 C ATOM 130 CE LYS A 8 6.089 12.490 22.540 1.00 62.13 C ATOM 131 NZ LYS A 8 6.485 13.379 23.667 1.00 4.24 N1+ ATOM 0 H LYS A 8 7.234 13.293 17.200 1.00 12.34 H new ATOM 0 HA LYS A 8 8.473 13.335 19.048 1.00 43.21 H new ATOM 0 HB2 LYS A 8 7.303 10.561 19.506 1.00 55.33 H new ATOM 0 HB3 LYS A 8 8.007 11.593 20.736 1.00 55.33 H new ATOM 0 HG2 LYS A 8 5.771 12.764 19.138 1.00 31.14 H new ATOM 0 HG3 LYS A 8 5.352 11.465 20.238 1.00 31.14 H new ATOM 0 HD2 LYS A 8 7.040 13.816 21.145 1.00 0.33 H new ATOM 0 HD3 LYS A 8 5.290 13.903 21.134 1.00 0.33 H new ATOM 0 HE2 LYS A 8 5.082 12.110 22.714 1.00 62.13 H new ATOM 0 HE3 LYS A 8 6.754 11.627 22.507 1.00 62.13 H new ATOM 0 HZ1 LYS A 8 6.442 12.848 24.560 1.00 4.24 H new ATOM 0 HZ2 LYS A 8 7.455 13.722 23.514 1.00 4.24 H new ATOM 0 HZ3 LYS A 8 5.835 14.189 23.715 1.00 4.24 H new ATOM 145 N GLN A 9 10.299 11.891 17.451 1.00 41.24 N ATOM 146 CA GLN A 9 11.591 11.279 17.167 1.00 21.41 C ATOM 147 C GLN A 9 11.451 9.770 16.992 1.00 23.11 C ATOM 148 O GLN A 9 12.330 9.005 17.389 1.00 75.51 O ATOM 149 CB GLN A 9 12.584 11.584 18.290 1.00 12.21 C ATOM 150 CG GLN A 9 12.574 13.039 18.732 1.00 43.25 C ATOM 151 CD GLN A 9 13.559 13.316 19.850 1.00 4.43 C ATOM 152 OE1 GLN A 9 14.475 12.530 20.096 1.00 71.33 O ATOM 153 NE2 GLN A 9 13.376 14.438 20.537 1.00 52.14 N ATOM 0 H GLN A 9 9.978 12.548 16.740 1.00 41.24 H new ATOM 0 HA GLN A 9 11.967 11.702 16.236 1.00 21.41 H new ATOM 0 HB2 GLN A 9 12.356 10.951 19.147 1.00 12.21 H new ATOM 0 HB3 GLN A 9 13.588 11.321 17.957 1.00 12.21 H new ATOM 0 HG2 GLN A 9 12.810 13.675 17.879 1.00 43.25 H new ATOM 0 HG3 GLN A 9 11.571 13.308 19.062 1.00 43.25 H new ATOM 0 HE21 GLN A 9 12.604 15.061 20.300 1.00 52.14 H new ATOM 0 HE22 GLN A 9 14.007 14.676 21.302 1.00 52.14 H new ATOM 162 N ARG A 10 10.341 9.349 16.396 1.00 40.52 N ATOM 163 CA ARG A 10 10.084 7.931 16.171 1.00 3.44 C ATOM 164 C ARG A 10 9.420 7.708 14.817 1.00 75.40 C ATOM 165 O ARG A 10 8.322 8.206 14.561 1.00 73.13 O ATOM 166 CB ARG A 10 9.200 7.368 17.284 1.00 15.33 C ATOM 167 CG ARG A 10 9.019 5.860 17.215 1.00 74.13 C ATOM 168 CD ARG A 10 8.506 5.299 18.532 1.00 12.41 C ATOM 169 NE ARG A 10 7.738 4.071 18.341 1.00 12.21 N ATOM 170 CZ ARG A 10 6.522 4.041 17.807 1.00 44.43 C ATOM 171 NH1 ARG A 10 5.939 5.165 17.414 1.00 55.44 N1+ ATOM 172 NH2 ARG A 10 5.886 2.885 17.667 1.00 23.33 N ATOM 0 H ARG A 10 9.604 9.969 16.060 1.00 40.52 H new ATOM 0 HA ARG A 10 11.041 7.408 16.178 1.00 3.44 H new ATOM 0 HB2 ARG A 10 9.635 7.629 18.249 1.00 15.33 H new ATOM 0 HB3 ARG A 10 8.221 7.845 17.236 1.00 15.33 H new ATOM 0 HG2 ARG A 10 8.320 5.613 16.416 1.00 74.13 H new ATOM 0 HG3 ARG A 10 9.970 5.390 16.964 1.00 74.13 H new ATOM 0 HD2 ARG A 10 9.349 5.100 19.194 1.00 12.41 H new ATOM 0 HD3 ARG A 10 7.882 6.044 19.025 1.00 12.41 H new ATOM 0 HE ARG A 10 8.158 3.189 18.634 1.00 12.21 H new ATOM 0 HH11 ARG A 10 6.424 6.056 17.521 1.00 55.44 H new ATOM 0 HH12 ARG A 10 5.005 5.139 17.004 1.00 55.44 H new ATOM 0 HH21 ARG A 10 6.331 2.018 17.970 1.00 23.33 H new ATOM 0 HH22 ARG A 10 4.952 2.863 17.257 1.00 23.33 H new ATOM 186 N CYS A 11 10.090 6.956 13.950 1.00 0.22 N ATOM 187 CA CYS A 11 9.567 6.666 12.621 1.00 35.35 C ATOM 188 C CYS A 11 8.976 5.261 12.564 1.00 32.42 C ATOM 189 O CYS A 11 9.556 4.310 13.089 1.00 54.35 O ATOM 190 CB CYS A 11 10.671 6.811 11.572 1.00 14.30 C ATOM 191 SG CYS A 11 11.501 8.433 11.586 1.00 34.14 S ATOM 0 H CYS A 11 10.999 6.536 14.145 1.00 0.22 H new ATOM 0 HA CYS A 11 8.775 7.383 12.405 1.00 35.35 H new ATOM 0 HB2 CYS A 11 11.416 6.032 11.734 1.00 14.30 H new ATOM 0 HB3 CYS A 11 10.243 6.642 10.584 1.00 14.30 H new ATOM 196 N VAL A 12 7.819 5.137 11.921 1.00 41.23 N ATOM 197 CA VAL A 12 7.149 3.848 11.793 1.00 45.12 C ATOM 198 C VAL A 12 6.436 3.729 10.451 1.00 54.44 C ATOM 199 O VAL A 12 5.838 4.690 9.967 1.00 43.40 O ATOM 200 CB VAL A 12 6.128 3.630 12.926 1.00 53.35 C ATOM 201 CG1 VAL A 12 6.841 3.373 14.245 1.00 25.41 C ATOM 202 CG2 VAL A 12 5.196 4.827 13.039 1.00 34.31 C ATOM 0 H VAL A 12 7.326 5.914 11.481 1.00 41.23 H new ATOM 0 HA VAL A 12 7.922 3.083 11.859 1.00 45.12 H new ATOM 0 HB VAL A 12 5.528 2.752 12.688 1.00 53.35 H new ATOM 0 HG11 VAL A 12 6.104 3.221 15.034 1.00 25.41 H new ATOM 0 HG12 VAL A 12 7.464 2.483 14.155 1.00 25.41 H new ATOM 0 HG13 VAL A 12 7.467 4.230 14.493 1.00 25.41 H new ATOM 0 HG21 VAL A 12 4.481 4.657 13.844 1.00 34.31 H new ATOM 0 HG22 VAL A 12 5.779 5.723 13.255 1.00 34.31 H new ATOM 0 HG23 VAL A 12 4.660 4.960 12.100 1.00 34.31 H new ATOM 212 N THR A 13 6.505 2.544 9.853 1.00 61.42 N ATOM 213 CA THR A 13 5.866 2.299 8.567 1.00 14.20 C ATOM 214 C THR A 13 4.406 1.897 8.744 1.00 44.22 C ATOM 215 O THR A 13 4.103 0.900 9.399 1.00 64.42 O ATOM 216 CB THR A 13 6.597 1.198 7.777 1.00 42.14 C ATOM 217 OG1 THR A 13 7.990 1.197 8.111 1.00 63.43 O ATOM 218 CG2 THR A 13 6.430 1.404 6.279 1.00 14.03 C ATOM 0 H THR A 13 6.997 1.739 10.239 1.00 61.42 H new ATOM 0 HA THR A 13 5.917 3.233 8.007 1.00 14.20 H new ATOM 0 HB THR A 13 6.158 0.237 8.047 1.00 42.14 H new ATOM 0 HG1 THR A 13 8.447 0.493 7.606 1.00 63.43 H new ATOM 0 HG21 THR A 13 6.955 0.614 5.742 1.00 14.03 H new ATOM 0 HG22 THR A 13 5.371 1.374 6.023 1.00 14.03 H new ATOM 0 HG23 THR A 13 6.844 2.372 5.996 1.00 14.03 H new