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= -0.215 K(o=-0.21,f=-2.4) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 25 N ARG A 3 3.199 4.438 4.049 1.00 21.44 N ATOM 26 CA ARG A 3 3.743 5.786 4.151 1.00 45.14 C ATOM 27 C ARG A 3 4.768 5.876 5.278 1.00 20.23 C ATOM 28 O ARG A 3 4.784 5.042 6.183 1.00 23.22 O ATOM 29 CB ARG A 3 2.619 6.796 4.388 1.00 32.32 C ATOM 30 CG ARG A 3 1.693 6.419 5.532 1.00 11.41 C ATOM 31 CD ARG A 3 0.590 7.449 5.719 1.00 21.52 C ATOM 32 NE ARG A 3 0.980 8.505 6.650 1.00 5.50 N ATOM 33 CZ ARG A 3 0.116 9.334 7.225 1.00 63.21 C ATOM 34 NH1 ARG A 3 -1.180 9.231 6.965 1.00 11.31 N1+ ATOM 35 NH2 ARG A 3 0.548 10.270 8.061 1.00 41.23 N ATOM 0 HA ARG A 3 4.241 6.021 3.211 1.00 45.14 H new ATOM 0 HB2 ARG A 3 3.057 7.773 4.593 1.00 32.32 H new ATOM 0 HB3 ARG A 3 2.033 6.895 3.475 1.00 32.32 H new ATOM 0 HG2 ARG A 3 1.251 5.442 5.337 1.00 11.41 H new ATOM 0 HG3 ARG A 3 2.269 6.330 6.453 1.00 11.41 H new ATOM 0 HD2 ARG A 3 0.339 7.890 4.755 1.00 21.52 H new ATOM 0 HD3 ARG A 3 -0.309 6.955 6.087 1.00 21.52 H new ATOM 0 HE ARG A 3 1.970 8.612 6.871 1.00 5.50 H new ATOM 0 HH11 ARG A 3 -1.516 8.514 6.322 1.00 11.31 H new ATOM 0 HH12 ARG A 3 -1.841 9.869 7.408 1.00 11.31 H new ATOM 0 HH21 ARG A 3 1.544 10.353 8.263 1.00 41.23 H new ATOM 0 HH22 ARG A 3 -0.116 10.906 8.502 1.00 41.23 H new ATOM 49 N ARG A 4 5.622 6.891 5.215 1.00 21.00 N ATOM 50 CA ARG A 4 6.651 7.089 6.230 1.00 71.20 C ATOM 51 C ARG A 4 6.359 8.332 7.065 1.00 23.23 C ATOM 52 O ARG A 4 6.452 9.459 6.575 1.00 12.35 O ATOM 53 CB ARG A 4 8.028 7.214 5.573 1.00 52.12 C ATOM 54 CG ARG A 4 9.172 7.299 6.569 1.00 2.45 C ATOM 55 CD ARG A 4 10.451 6.704 6.001 1.00 74.43 C ATOM 56 NE ARG A 4 10.559 5.274 6.277 1.00 35.11 N ATOM 57 CZ ARG A 4 11.686 4.584 6.145 1.00 65.44 C ATOM 58 NH1 ARG A 4 12.796 5.190 5.744 1.00 3.00 N1+ ATOM 59 NH2 ARG A 4 11.705 3.286 6.416 1.00 3.13 N ATOM 0 H ARG A 4 5.623 7.590 4.472 1.00 21.00 H new ATOM 0 HA ARG A 4 6.648 6.221 6.889 1.00 71.20 H new ATOM 0 HB2 ARG A 4 8.189 6.356 4.920 1.00 52.12 H new ATOM 0 HB3 ARG A 4 8.041 8.102 4.941 1.00 52.12 H new ATOM 0 HG2 ARG A 4 9.343 8.341 6.840 1.00 2.45 H new ATOM 0 HG3 ARG A 4 8.899 6.772 7.484 1.00 2.45 H new ATOM 0 HD2 ARG A 4 10.480 6.869 4.924 1.00 74.43 H new ATOM 0 HD3 ARG A 4 11.311 7.221 6.426 1.00 74.43 H new ATOM 0 HE ARG A 4 9.724 4.778 6.588 1.00 35.11 H new ATOM 0 HH11 ARG A 4 12.785 6.189 5.536 1.00 3.00 H new ATOM 0 HH12 ARG A 4 13.660 4.657 5.644 1.00 3.00 H new ATOM 0 HH21 ARG A 4 10.854 2.817 6.726 1.00 3.13 H new ATOM 0 HH22 ARG A 4 12.571 2.756 6.314 1.00 3.13 H new ATOM 73 N LEU A 5 6.007 8.120 8.328 1.00 74.21 N ATOM 74 CA LEU A 5 5.701 9.223 9.233 1.00 21.02 C ATOM 75 C LEU A 5 6.509 9.110 10.521 1.00 13.34 C ATOM 76 O LEU A 5 6.581 8.042 11.130 1.00 43.32 O ATOM 77 CB LEU A 5 4.206 9.245 9.555 1.00 32.32 C ATOM 78 CG LEU A 5 3.763 10.252 10.617 1.00 24.12 C ATOM 79 CD1 LEU A 5 4.021 11.673 10.144 1.00 52.03 C ATOM 80 CD2 LEU A 5 2.290 10.059 10.953 1.00 23.04 C ATOM 0 H LEU A 5 5.926 7.194 8.749 1.00 74.21 H new ATOM 0 HA LEU A 5 5.973 10.154 8.736 1.00 21.02 H new ATOM 0 HB2 LEU A 5 3.660 9.453 8.635 1.00 32.32 H new ATOM 0 HB3 LEU A 5 3.911 8.248 9.882 1.00 32.32 H new ATOM 0 HG LEU A 5 4.347 10.080 11.521 1.00 24.12 H new ATOM 0 HD11 LEU A 5 3.700 12.376 10.912 1.00 52.03 H new ATOM 0 HD12 LEU A 5 5.086 11.805 9.954 1.00 52.03 H new ATOM 0 HD13 LEU A 5 3.463 11.858 9.226 1.00 52.03 H new ATOM 0 HD21 LEU A 5 1.992 10.784 11.710 1.00 23.04 H new ATOM 0 HD22 LEU A 5 1.690 10.205 10.055 1.00 23.04 H new ATOM 0 HD23 LEU A 5 2.133 9.050 11.335 1.00 23.04 H new ATOM 92 N CYS A 6 7.114 10.219 10.932 1.00 70.23 N ATOM 93 CA CYS A 6 7.916 10.247 12.150 1.00 11.24 C ATOM 94 C CYS A 6 7.270 11.139 13.206 1.00 71.41 C ATOM 95 O CYS A 6 7.000 12.315 12.960 1.00 1.24 O ATOM 96 CB CYS A 6 9.330 10.743 11.843 1.00 44.43 C ATOM 97 SG CYS A 6 10.195 9.778 10.562 1.00 5.11 S ATOM 0 H CYS A 6 7.064 11.111 10.439 1.00 70.23 H new ATOM 0 HA CYS A 6 7.972 9.232 12.542 1.00 11.24 H new ATOM 0 HB2 CYS A 6 9.277 11.784 11.525 1.00 44.43 H new ATOM 0 HB3 CYS A 6 9.919 10.720 12.760 1.00 44.43 H new ATOM 102 N TYR A 7 7.026 10.572 14.383 1.00 72.31 N ATOM 103 CA TYR A 7 6.411 11.314 15.476 1.00 41.52 C ATOM 104 C TYR A 7 7.198 11.132 16.770 1.00 24.10 C ATOM 105 O TYR A 7 7.643 10.029 17.091 1.00 1.14 O ATOM 106 CB TYR A 7 4.964 10.861 15.677 1.00 34.42 C ATOM 107 CG TYR A 7 4.041 11.967 16.138 1.00 12.55 C ATOM 108 CD1 TYR A 7 3.952 13.162 15.436 1.00 25.45 C ATOM 109 CD2 TYR A 7 3.258 11.815 17.276 1.00 44.45 C ATOM 110 CE1 TYR A 7 3.111 14.175 15.854 1.00 42.41 C ATOM 111 CE2 TYR A 7 2.413 12.822 17.701 1.00 71.34 C ATOM 112 CZ TYR A 7 2.343 14.000 16.987 1.00 34.11 C ATOM 113 OH TYR A 7 1.503 15.007 17.406 1.00 64.40 O ATOM 0 H TYR A 7 7.245 9.601 14.604 1.00 72.31 H new ATOM 0 HA TYR A 7 6.420 12.372 15.213 1.00 41.52 H new ATOM 0 HB2 TYR A 7 4.587 10.452 14.740 1.00 34.42 H new ATOM 0 HB3 TYR A 7 4.943 10.053 16.409 1.00 34.42 H new ATOM 0 HD1 TYR A 7 4.551 13.302 14.548 1.00 25.45 H new ATOM 0 HD2 TYR A 7 3.311 10.894 17.838 1.00 44.45 H new ATOM 0 HE1 TYR A 7 3.055 15.099 15.297 1.00 42.41 H new ATOM 0 HE2 TYR A 7 1.811 12.688 18.587 1.00 71.34 H new ATOM 0 HH TYR A 7 1.033 14.724 18.218 1.00 64.40 H new ATOM 123 N LYS A 8 7.366 12.221 17.511 1.00 12.34 N ATOM 124 CA LYS A 8 8.098 12.184 18.772 1.00 43.21 C ATOM 125 C LYS A 8 9.466 11.534 18.589 1.00 54.23 C ATOM 126 O LYS A 8 9.903 10.741 19.421 1.00 12.21 O ATOM 127 CB LYS A 8 7.296 11.418 19.828 1.00 55.33 C ATOM 128 CG LYS A 8 5.987 12.090 20.203 1.00 31.14 C ATOM 129 CD LYS A 8 5.094 11.161 21.008 1.00 0.33 C ATOM 130 CE LYS A 8 4.013 11.932 21.751 1.00 62.13 C ATOM 131 NZ LYS A 8 3.466 11.155 22.897 1.00 4.24 N1+ ATOM 0 H LYS A 8 7.005 13.141 17.260 1.00 12.34 H new ATOM 0 HA LYS A 8 8.245 13.210 19.108 1.00 43.21 H new ATOM 0 HB2 LYS A 8 7.086 10.415 19.456 1.00 55.33 H new ATOM 0 HB3 LYS A 8 7.906 11.305 20.724 1.00 55.33 H new ATOM 0 HG2 LYS A 8 6.192 12.991 20.782 1.00 31.14 H new ATOM 0 HG3 LYS A 8 5.466 12.404 19.299 1.00 31.14 H new ATOM 0 HD2 LYS A 8 4.631 10.433 20.342 1.00 0.33 H new ATOM 0 HD3 LYS A 8 5.699 10.601 21.721 1.00 0.33 H new ATOM 0 HE2 LYS A 8 4.423 12.874 22.114 1.00 62.13 H new ATOM 0 HE3 LYS A 8 3.206 12.180 21.062 1.00 62.13 H new ATOM 0 HZ1 LYS A 8 2.733 11.714 23.377 1.00 4.24 H new ATOM 0 HZ2 LYS A 8 3.051 10.267 22.548 1.00 4.24 H new ATOM 0 HZ3 LYS A 8 4.231 10.940 23.567 1.00 4.24 H new ATOM 145 N GLN A 9 10.137 11.879 17.494 1.00 41.24 N ATOM 146 CA GLN A 9 11.456 11.329 17.203 1.00 21.41 C ATOM 147 C GLN A 9 11.385 9.820 17.001 1.00 23.11 C ATOM 148 O GLN A 9 12.296 9.088 17.387 1.00 75.51 O ATOM 149 CB GLN A 9 12.430 11.659 18.335 1.00 12.21 C ATOM 150 CG GLN A 9 12.353 13.103 18.804 1.00 43.25 C ATOM 151 CD GLN A 9 12.737 14.090 17.720 1.00 4.43 C ATOM 152 OE1 GLN A 9 12.067 14.192 16.691 1.00 71.33 O ATOM 153 NE2 GLN A 9 13.820 14.825 17.944 1.00 52.14 N ATOM 0 H GLN A 9 9.789 12.536 16.795 1.00 41.24 H new ATOM 0 HA GLN A 9 11.815 11.783 16.280 1.00 21.41 H new ATOM 0 HB2 GLN A 9 12.228 11.000 19.180 1.00 12.21 H new ATOM 0 HB3 GLN A 9 13.446 11.448 18.002 1.00 12.21 H new ATOM 0 HG2 GLN A 9 11.339 13.317 19.143 1.00 43.25 H new ATOM 0 HG3 GLN A 9 13.011 13.238 19.662 1.00 43.25 H new ATOM 0 HE21 GLN A 9 14.346 14.708 18.810 1.00 52.14 H new ATOM 0 HE22 GLN A 9 14.126 15.507 17.250 1.00 52.14 H new ATOM 162 N ARG A 10 10.295 9.360 16.395 1.00 40.52 N ATOM 163 CA ARG A 10 10.104 7.937 16.143 1.00 3.44 C ATOM 164 C ARG A 10 9.454 7.707 14.781 1.00 75.40 C ATOM 165 O ARG A 10 8.335 8.158 14.533 1.00 73.13 O ATOM 166 CB ARG A 10 9.243 7.314 17.243 1.00 15.33 C ATOM 167 CG ARG A 10 9.101 5.805 17.124 1.00 74.13 C ATOM 168 CD ARG A 10 8.131 5.254 18.158 1.00 12.41 C ATOM 169 NE ARG A 10 8.790 4.969 19.430 1.00 12.21 N ATOM 170 CZ ARG A 10 9.566 3.909 19.634 1.00 44.43 C ATOM 171 NH1 ARG A 10 9.777 3.039 18.656 1.00 55.44 N1+ ATOM 172 NH2 ARG A 10 10.130 3.718 20.820 1.00 23.33 N ATOM 0 H ARG A 10 9.531 9.952 16.070 1.00 40.52 H new ATOM 0 HA ARG A 10 11.084 7.459 16.143 1.00 3.44 H new ATOM 0 HB2 ARG A 10 9.678 7.554 18.213 1.00 15.33 H new ATOM 0 HB3 ARG A 10 8.252 7.767 17.217 1.00 15.33 H new ATOM 0 HG2 ARG A 10 8.752 5.549 16.124 1.00 74.13 H new ATOM 0 HG3 ARG A 10 10.076 5.335 17.252 1.00 74.13 H new ATOM 0 HD2 ARG A 10 7.327 5.972 18.319 1.00 12.41 H new ATOM 0 HD3 ARG A 10 7.672 4.342 17.775 1.00 12.41 H new ATOM 0 HE ARG A 10 8.647 5.618 20.204 1.00 12.21 H new ATOM 0 HH11 ARG A 10 9.343 3.182 17.744 1.00 55.44 H new ATOM 0 HH12 ARG A 10 10.373 2.227 18.816 1.00 55.44 H new ATOM 0 HH21 ARG A 10 9.968 4.384 21.575 1.00 23.33 H new ATOM 0 HH22 ARG A 10 10.725 2.905 20.977 1.00 23.33 H new ATOM 186 N CYS A 11 10.161 7.006 13.904 1.00 0.22 N ATOM 187 CA CYS A 11 9.655 6.718 12.567 1.00 35.35 C ATOM 188 C CYS A 11 9.091 5.302 12.493 1.00 32.42 C ATOM 189 O CYS A 11 9.708 4.350 12.973 1.00 54.35 O ATOM 190 CB CYS A 11 10.765 6.891 11.529 1.00 14.30 C ATOM 191 SG CYS A 11 11.499 8.557 11.497 1.00 34.14 S ATOM 0 H CYS A 11 11.088 6.626 14.094 1.00 0.22 H new ATOM 0 HA CYS A 11 8.852 7.423 12.350 1.00 35.35 H new ATOM 0 HB2 CYS A 11 11.551 6.163 11.729 1.00 14.30 H new ATOM 0 HB3 CYS A 11 10.363 6.664 10.542 1.00 14.30 H new ATOM 196 N VAL A 12 7.915 5.169 11.889 1.00 41.23 N ATOM 197 CA VAL A 12 7.268 3.871 11.750 1.00 45.12 C ATOM 198 C VAL A 12 6.505 3.774 10.433 1.00 54.44 C ATOM 199 O VAL A 12 5.939 4.758 9.956 1.00 43.40 O ATOM 200 CB VAL A 12 6.296 3.601 12.914 1.00 53.35 C ATOM 201 CG1 VAL A 12 7.063 3.285 14.189 1.00 25.41 C ATOM 202 CG2 VAL A 12 5.369 4.789 13.120 1.00 34.31 C ATOM 0 H VAL A 12 7.390 5.946 11.488 1.00 41.23 H new ATOM 0 HA VAL A 12 8.059 3.121 11.764 1.00 45.12 H new ATOM 0 HB VAL A 12 5.687 2.733 12.661 1.00 53.35 H new ATOM 0 HG11 VAL A 12 6.359 3.097 15.000 1.00 25.41 H new ATOM 0 HG12 VAL A 12 7.681 2.401 14.032 1.00 25.41 H new ATOM 0 HG13 VAL A 12 7.700 4.130 14.450 1.00 25.41 H new ATOM 0 HG21 VAL A 12 4.689 4.581 13.946 1.00 34.31 H new ATOM 0 HG22 VAL A 12 5.960 5.676 13.351 1.00 34.31 H new ATOM 0 HG23 VAL A 12 4.793 4.963 12.211 1.00 34.31 H new ATOM 212 N THR A 13 6.493 2.580 9.849 1.00 61.42 N ATOM 213 CA THR A 13 5.800 2.353 8.587 1.00 14.20 C ATOM 214 C THR A 13 4.336 1.997 8.819 1.00 44.22 C ATOM 215 O THR A 13 4.023 0.920 9.326 1.00 64.42 O ATOM 216 CB THR A 13 6.468 1.230 7.773 1.00 42.14 C ATOM 217 OG1 THR A 13 7.871 1.186 8.058 1.00 63.43 O ATOM 218 CG2 THR A 13 6.254 1.442 6.281 1.00 14.03 C ATOM 0 H THR A 13 6.956 1.755 10.230 1.00 61.42 H new ATOM 0 HA THR A 13 5.859 3.284 8.023 1.00 14.20 H new ATOM 0 HB THR A 13 6.010 0.283 8.058 1.00 42.14 H new ATOM 0 HG1 THR A 13 8.288 0.468 7.538 1.00 63.43 H new ATOM 0 HG21 THR A 13 6.735 0.636 5.726 1.00 14.03 H new ATOM 0 HG22 THR A 13 5.186 1.445 6.063 1.00 14.03 H new ATOM 0 HG23 THR A 13 6.688 2.397 5.983 1.00 14.03 H new