USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 117 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 2 CYS SG : rot 180:sc= 0 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 Single : A 14 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 15 N CYS A 2 0.231 2.865 1.913 1.00 2.54 N ATOM 16 CA CYS A 2 0.370 3.425 3.252 1.00 60.33 C ATOM 17 C CYS A 2 -0.910 4.139 3.680 1.00 61.41 C ATOM 18 O CYS A 2 -1.700 4.571 2.840 1.00 40.31 O ATOM 19 CB CYS A 2 1.549 4.397 3.301 1.00 42.23 C ATOM 20 SG CYS A 2 3.133 3.673 2.766 1.00 13.45 S ATOM 0 HA CYS A 2 0.556 2.604 3.944 1.00 60.33 H new ATOM 0 HB2 CYS A 2 1.323 5.257 2.670 1.00 42.23 H new ATOM 0 HB3 CYS A 2 1.657 4.769 4.320 1.00 42.23 H new ATOM 0 HG CYS A 2 4.068 4.573 2.840 1.00 13.45 H new ATOM 25 N ARG A 3 -1.106 4.256 4.988 1.00 13.44 N ATOM 26 CA ARG A 3 -2.290 4.917 5.526 1.00 35.14 C ATOM 27 C ARG A 3 -1.927 5.799 6.716 1.00 63.54 C ATOM 28 O ARG A 3 -1.068 5.445 7.524 1.00 42.24 O ATOM 29 CB ARG A 3 -3.332 3.879 5.946 1.00 61.12 C ATOM 30 CG ARG A 3 -4.250 3.445 4.816 1.00 54.52 C ATOM 31 CD ARG A 3 -5.587 2.946 5.343 1.00 33.12 C ATOM 32 NE ARG A 3 -6.535 4.036 5.550 1.00 63.33 N ATOM 33 CZ ARG A 3 -7.781 3.856 5.974 1.00 14.35 C ATOM 34 NH1 ARG A 3 -8.226 2.636 6.236 1.00 25.54 N1+ ATOM 35 NH2 ARG A 3 -8.585 4.900 6.137 1.00 23.34 N ATOM 0 H ARG A 3 -0.462 3.902 5.695 1.00 13.44 H new ATOM 0 HA ARG A 3 -2.710 5.548 4.743 1.00 35.14 H new ATOM 0 HB2 ARG A 3 -2.820 3.003 6.343 1.00 61.12 H new ATOM 0 HB3 ARG A 3 -3.936 4.290 6.755 1.00 61.12 H new ATOM 0 HG2 ARG A 3 -4.415 4.282 4.138 1.00 54.52 H new ATOM 0 HG3 ARG A 3 -3.769 2.656 4.238 1.00 54.52 H new ATOM 0 HD2 ARG A 3 -6.008 2.228 4.640 1.00 33.12 H new ATOM 0 HD3 ARG A 3 -5.431 2.417 6.284 1.00 33.12 H new ATOM 0 HE ARG A 3 -6.224 4.988 5.359 1.00 63.33 H new ATOM 0 HH11 ARG A 3 -7.611 1.831 6.112 1.00 25.54 H new ATOM 0 HH12 ARG A 3 -9.183 2.501 6.561 1.00 25.54 H new ATOM 0 HH21 ARG A 3 -8.246 5.841 5.937 1.00 23.34 H new ATOM 0 HH22 ARG A 3 -9.542 4.761 6.463 1.00 23.34 H new ATOM 49 N ARG A 4 -2.585 6.949 6.817 1.00 64.20 N ATOM 50 CA ARG A 4 -2.330 7.884 7.907 1.00 14.45 C ATOM 51 C ARG A 4 -3.570 8.052 8.780 1.00 10.42 C ATOM 52 O ARG A 4 -4.682 8.211 8.273 1.00 74.52 O ATOM 53 CB ARG A 4 -1.895 9.241 7.352 1.00 44.44 C ATOM 54 CG ARG A 4 -1.089 10.071 8.338 1.00 63.42 C ATOM 55 CD ARG A 4 -0.878 11.489 7.831 1.00 25.53 C ATOM 56 NE ARG A 4 -2.076 12.309 7.990 1.00 52.05 N ATOM 57 CZ ARG A 4 -2.086 13.631 7.855 1.00 43.33 C ATOM 58 NH1 ARG A 4 -0.966 14.278 7.561 1.00 44.22 N1+ ATOM 59 NH2 ARG A 4 -3.215 14.308 8.015 1.00 70.54 N ATOM 0 H ARG A 4 -3.299 7.256 6.157 1.00 64.20 H new ATOM 0 HA ARG A 4 -1.527 7.477 8.522 1.00 14.45 H new ATOM 0 HB2 ARG A 4 -1.301 9.083 6.452 1.00 44.44 H new ATOM 0 HB3 ARG A 4 -2.780 9.803 7.055 1.00 44.44 H new ATOM 0 HG2 ARG A 4 -1.605 10.100 9.298 1.00 63.42 H new ATOM 0 HG3 ARG A 4 -0.122 9.597 8.509 1.00 63.42 H new ATOM 0 HD2 ARG A 4 -0.050 11.948 8.371 1.00 25.53 H new ATOM 0 HD3 ARG A 4 -0.595 11.460 6.779 1.00 25.53 H new ATOM 0 HE ARG A 4 -2.953 11.841 8.217 1.00 52.05 H new ATOM 0 HH11 ARG A 4 -0.095 13.761 7.438 1.00 44.22 H new ATOM 0 HH12 ARG A 4 -0.975 15.293 7.458 1.00 44.22 H new ATOM 0 HH21 ARG A 4 -4.078 13.814 8.242 1.00 70.54 H new ATOM 0 HH22 ARG A 4 -3.220 15.323 7.911 1.00 70.54 H new ATOM 73 N LEU A 5 -3.372 8.015 10.093 1.00 52.22 N ATOM 74 CA LEU A 5 -4.475 8.164 11.037 1.00 0.13 C ATOM 75 C LEU A 5 -4.177 9.263 12.052 1.00 14.10 C ATOM 76 O LEU A 5 -3.161 9.224 12.746 1.00 75.35 O ATOM 77 CB LEU A 5 -4.733 6.842 11.762 1.00 33.21 C ATOM 78 CG LEU A 5 -4.725 5.586 10.890 1.00 3.53 C ATOM 79 CD1 LEU A 5 -3.319 5.017 10.787 1.00 60.14 C ATOM 80 CD2 LEU A 5 -5.685 4.543 11.445 1.00 15.03 C ATOM 0 H LEU A 5 -2.459 7.883 10.528 1.00 52.22 H new ATOM 0 HA LEU A 5 -5.366 8.444 10.476 1.00 0.13 H new ATOM 0 HB2 LEU A 5 -3.979 6.724 12.540 1.00 33.21 H new ATOM 0 HB3 LEU A 5 -5.700 6.907 12.262 1.00 33.21 H new ATOM 0 HG LEU A 5 -5.059 5.861 9.889 1.00 3.53 H new ATOM 0 HD11 LEU A 5 -3.333 4.124 10.163 1.00 60.14 H new ATOM 0 HD12 LEU A 5 -2.657 5.760 10.342 1.00 60.14 H new ATOM 0 HD13 LEU A 5 -2.957 4.759 11.782 1.00 60.14 H new ATOM 0 HD21 LEU A 5 -5.665 3.657 10.811 1.00 15.03 H new ATOM 0 HD22 LEU A 5 -5.383 4.272 12.457 1.00 15.03 H new ATOM 0 HD23 LEU A 5 -6.695 4.952 11.465 1.00 15.03 H new ATOM 92 N CYS A 6 -5.073 10.242 12.135 1.00 0.12 N ATOM 93 CA CYS A 6 -4.909 11.352 13.066 1.00 40.12 C ATOM 94 C CYS A 6 -6.013 11.346 14.119 1.00 2.11 C ATOM 95 O CYS A 6 -7.200 11.323 13.790 1.00 22.33 O ATOM 96 CB CYS A 6 -4.916 12.683 12.311 1.00 44.20 C ATOM 97 SG CYS A 6 -3.368 13.039 11.418 1.00 25.04 S ATOM 0 H CYS A 6 -5.920 10.289 11.568 1.00 0.12 H new ATOM 0 HA CYS A 6 -3.950 11.233 13.570 1.00 40.12 H new ATOM 0 HB2 CYS A 6 -5.741 12.680 11.599 1.00 44.20 H new ATOM 0 HB3 CYS A 6 -5.108 13.489 13.019 1.00 44.20 H new ATOM 102 N TYR A 7 -5.615 11.367 15.386 1.00 34.44 N ATOM 103 CA TYR A 7 -6.569 11.361 16.488 1.00 74.23 C ATOM 104 C TYR A 7 -5.901 11.793 17.790 1.00 10.40 C ATOM 105 O TYR A 7 -4.773 11.398 18.084 1.00 14.21 O ATOM 106 CB TYR A 7 -7.183 9.971 16.653 1.00 71.33 C ATOM 107 CG TYR A 7 -8.595 9.991 17.192 1.00 11.33 C ATOM 108 CD1 TYR A 7 -8.886 9.477 18.451 1.00 25.15 C ATOM 109 CD2 TYR A 7 -9.638 10.522 16.445 1.00 14.51 C ATOM 110 CE1 TYR A 7 -10.175 9.493 18.947 1.00 4.13 C ATOM 111 CE2 TYR A 7 -10.930 10.544 16.933 1.00 35.22 C ATOM 112 CZ TYR A 7 -11.193 10.028 18.185 1.00 34.25 C ATOM 113 OH TYR A 7 -12.478 10.046 18.676 1.00 63.33 O ATOM 0 H TYR A 7 -4.637 11.388 15.675 1.00 34.44 H new ATOM 0 HA TYR A 7 -7.360 12.073 16.253 1.00 74.23 H new ATOM 0 HB2 TYR A 7 -7.179 9.465 15.688 1.00 71.33 H new ATOM 0 HB3 TYR A 7 -6.556 9.384 17.324 1.00 71.33 H new ATOM 0 HD1 TYR A 7 -8.091 9.059 19.051 1.00 25.15 H new ATOM 0 HD2 TYR A 7 -9.435 10.925 15.464 1.00 14.51 H new ATOM 0 HE1 TYR A 7 -10.385 9.089 19.926 1.00 4.13 H new ATOM 0 HE2 TYR A 7 -11.729 10.962 16.338 1.00 35.22 H new ATOM 0 HH TYR A 7 -13.075 10.457 18.016 1.00 63.33 H new ATOM 123 N LYS A 8 -6.606 12.608 18.569 1.00 0.00 N ATOM 124 CA LYS A 8 -6.085 13.091 19.841 1.00 65.42 C ATOM 125 C LYS A 8 -4.702 13.710 19.662 1.00 44.30 C ATOM 126 O LYS A 8 -3.813 13.511 20.489 1.00 25.31 O ATOM 127 CB LYS A 8 -6.017 11.950 20.856 1.00 4.21 C ATOM 128 CG LYS A 8 -7.380 11.403 21.248 1.00 21.33 C ATOM 129 CD LYS A 8 -7.256 10.234 22.211 1.00 11.55 C ATOM 130 CE LYS A 8 -6.869 10.699 23.606 1.00 70.03 C ATOM 131 NZ LYS A 8 -6.453 9.562 24.474 1.00 42.32 N1+ ATOM 0 H LYS A 8 -7.540 12.947 18.340 1.00 0.00 H new ATOM 0 HA LYS A 8 -6.763 13.859 20.214 1.00 65.42 H new ATOM 0 HB2 LYS A 8 -5.416 11.141 20.441 1.00 4.21 H new ATOM 0 HB3 LYS A 8 -5.504 12.301 21.751 1.00 4.21 H new ATOM 0 HG2 LYS A 8 -7.972 12.194 21.709 1.00 21.33 H new ATOM 0 HG3 LYS A 8 -7.916 11.084 20.354 1.00 21.33 H new ATOM 0 HD2 LYS A 8 -8.203 9.696 22.255 1.00 11.55 H new ATOM 0 HD3 LYS A 8 -6.508 9.533 21.840 1.00 11.55 H new ATOM 0 HE2 LYS A 8 -6.054 11.419 23.536 1.00 70.03 H new ATOM 0 HE3 LYS A 8 -7.713 11.216 24.064 1.00 70.03 H new ATOM 0 HZ1 LYS A 8 -6.197 9.920 25.416 1.00 42.32 H new ATOM 0 HZ2 LYS A 8 -7.239 8.887 24.562 1.00 42.32 H new ATOM 0 HZ3 LYS A 8 -5.632 9.084 24.050 1.00 42.32 H new ATOM 145 N GLN A 9 -4.529 14.459 18.578 1.00 1.34 N ATOM 146 CA GLN A 9 -3.254 15.106 18.293 1.00 74.15 C ATOM 147 C GLN A 9 -2.156 14.071 18.073 1.00 71.13 C ATOM 148 O GLN A 9 -1.002 14.288 18.440 1.00 45.23 O ATOM 149 CB GLN A 9 -2.866 16.042 19.438 1.00 4.24 C ATOM 150 CG GLN A 9 -4.002 16.938 19.905 1.00 52.22 C ATOM 151 CD GLN A 9 -3.513 18.253 20.477 1.00 65.21 C ATOM 152 OE1 GLN A 9 -3.575 19.292 19.818 1.00 34.42 O ATOM 153 NE2 GLN A 9 -3.023 18.216 21.710 1.00 34.10 N ATOM 0 H GLN A 9 -5.255 14.633 17.883 1.00 1.34 H new ATOM 0 HA GLN A 9 -3.367 15.689 17.379 1.00 74.15 H new ATOM 0 HB2 GLN A 9 -2.515 15.446 20.280 1.00 4.24 H new ATOM 0 HB3 GLN A 9 -2.031 16.665 19.119 1.00 4.24 H new ATOM 0 HG2 GLN A 9 -4.670 17.137 19.067 1.00 52.22 H new ATOM 0 HG3 GLN A 9 -4.586 16.413 20.661 1.00 52.22 H new ATOM 0 HE21 GLN A 9 -2.991 17.333 22.220 1.00 34.10 H new ATOM 0 HE22 GLN A 9 -2.679 19.071 22.148 1.00 34.10 H new ATOM 162 N ARG A 10 -2.523 12.945 17.469 1.00 51.23 N ATOM 163 CA ARG A 10 -1.569 11.875 17.201 1.00 62.31 C ATOM 164 C ARG A 10 -1.647 11.431 15.743 1.00 14.43 C ATOM 165 O ARG A 10 -2.557 10.700 15.354 1.00 54.53 O ATOM 166 CB ARG A 10 -1.834 10.684 18.123 1.00 3.32 C ATOM 167 CG ARG A 10 -0.697 9.676 18.157 1.00 61.12 C ATOM 168 CD ARG A 10 -1.123 8.379 18.828 1.00 50.21 C ATOM 169 NE ARG A 10 -0.144 7.313 18.631 1.00 45.13 N ATOM 170 CZ ARG A 10 -0.171 6.159 19.286 1.00 71.44 C ATOM 171 NH1 ARG A 10 -1.124 5.921 20.176 1.00 32.22 N1+ ATOM 172 NH2 ARG A 10 0.755 5.238 19.049 1.00 0.44 N ATOM 0 H ARG A 10 -3.474 12.750 17.156 1.00 51.23 H new ATOM 0 HA ARG A 10 -0.567 12.258 17.393 1.00 62.31 H new ATOM 0 HB2 ARG A 10 -2.014 11.051 19.134 1.00 3.32 H new ATOM 0 HB3 ARG A 10 -2.745 10.181 17.800 1.00 3.32 H new ATOM 0 HG2 ARG A 10 -0.363 9.468 17.141 1.00 61.12 H new ATOM 0 HG3 ARG A 10 0.152 10.102 18.691 1.00 61.12 H new ATOM 0 HD2 ARG A 10 -1.261 8.552 19.895 1.00 50.21 H new ATOM 0 HD3 ARG A 10 -2.087 8.064 18.429 1.00 50.21 H new ATOM 0 HE ARG A 10 0.602 7.464 17.952 1.00 45.13 H new ATOM 0 HH11 ARG A 10 -1.839 6.625 20.359 1.00 32.22 H new ATOM 0 HH12 ARG A 10 -1.143 5.033 20.678 1.00 32.22 H new ATOM 0 HH21 ARG A 10 1.488 5.417 18.363 1.00 0.44 H new ATOM 0 HH22 ARG A 10 0.733 4.351 19.553 1.00 0.44 H new ATOM 186 N CYS A 11 -0.687 11.879 14.942 1.00 61.34 N ATOM 187 CA CYS A 11 -0.644 11.530 13.527 1.00 43.11 C ATOM 188 C CYS A 11 0.553 10.633 13.224 1.00 14.45 C ATOM 189 O CYS A 11 1.684 10.944 13.596 1.00 72.23 O ATOM 190 CB CYS A 11 -0.581 12.794 12.669 1.00 52.42 C ATOM 191 SG CYS A 11 -2.080 13.825 12.750 1.00 1.12 S ATOM 0 H CYS A 11 0.073 12.486 15.249 1.00 61.34 H new ATOM 0 HA CYS A 11 -1.555 10.983 13.286 1.00 43.11 H new ATOM 0 HB2 CYS A 11 0.275 13.391 12.984 1.00 52.42 H new ATOM 0 HB3 CYS A 11 -0.406 12.508 11.632 1.00 52.42 H new ATOM 196 N VAL A 12 0.295 9.521 12.543 1.00 32.12 N ATOM 197 CA VAL A 12 1.350 8.580 12.187 1.00 73.24 C ATOM 198 C VAL A 12 1.080 7.937 10.832 1.00 73.53 C ATOM 199 O VAL A 12 -0.072 7.788 10.422 1.00 54.13 O ATOM 200 CB VAL A 12 1.496 7.473 13.249 1.00 64.11 C ATOM 201 CG1 VAL A 12 2.136 8.025 14.512 1.00 50.40 C ATOM 202 CG2 VAL A 12 0.144 6.847 13.555 1.00 70.23 C ATOM 0 H VAL A 12 -0.636 9.250 12.227 1.00 32.12 H new ATOM 0 HA VAL A 12 2.278 9.150 12.136 1.00 73.24 H new ATOM 0 HB VAL A 12 2.148 6.696 12.851 1.00 64.11 H new ATOM 0 HG11 VAL A 12 2.231 7.228 15.250 1.00 50.40 H new ATOM 0 HG12 VAL A 12 3.124 8.421 14.276 1.00 50.40 H new ATOM 0 HG13 VAL A 12 1.513 8.823 14.917 1.00 50.40 H new ATOM 0 HG21 VAL A 12 0.266 6.067 14.307 1.00 70.23 H new ATOM 0 HG22 VAL A 12 -0.534 7.612 13.932 1.00 70.23 H new ATOM 0 HG23 VAL A 12 -0.270 6.412 12.645 1.00 70.23 H new ATOM 212 N THR A 13 2.150 7.558 10.139 1.00 51.23 N ATOM 213 CA THR A 13 2.029 6.931 8.829 1.00 73.02 C ATOM 214 C THR A 13 2.532 5.492 8.859 1.00 34.53 C ATOM 215 O THR A 13 3.730 5.247 8.982 1.00 33.25 O ATOM 216 CB THR A 13 2.811 7.713 7.757 1.00 5.24 C ATOM 217 OG1 THR A 13 3.238 8.975 8.286 1.00 65.53 O ATOM 218 CG2 THR A 13 1.955 7.941 6.520 1.00 35.32 C ATOM 0 H THR A 13 3.110 7.675 10.464 1.00 51.23 H new ATOM 0 HA THR A 13 0.970 6.938 8.573 1.00 73.02 H new ATOM 0 HB THR A 13 3.683 7.123 7.473 1.00 5.24 H new ATOM 0 HG1 THR A 13 3.736 9.466 7.599 1.00 65.53 H new ATOM 0 HG21 THR A 13 2.529 8.495 5.777 1.00 35.32 H new ATOM 0 HG22 THR A 13 1.655 6.980 6.103 1.00 35.32 H new ATOM 0 HG23 THR A 13 1.067 8.512 6.792 1.00 35.32 H new ATOM 226 N TYR A 14 1.606 4.546 8.744 1.00 14.33 N ATOM 227 CA TYR A 14 1.956 3.130 8.760 1.00 14.33 C ATOM 228 C TYR A 14 1.758 2.505 7.383 1.00 72.55 C ATOM 229 O TYR A 14 0.694 2.635 6.776 1.00 14.40 O ATOM 230 CB TYR A 14 1.112 2.386 9.797 1.00 14.24 C ATOM 231 CG TYR A 14 1.747 2.331 11.168 1.00 53.01 C ATOM 232 CD1 TYR A 14 3.014 1.788 11.347 1.00 30.54 C ATOM 233 CD2 TYR A 14 1.080 2.822 12.284 1.00 13.14 C ATOM 234 CE1 TYR A 14 3.597 1.735 12.598 1.00 55.01 C ATOM 235 CE2 TYR A 14 1.657 2.774 13.538 1.00 30.23 C ATOM 236 CZ TYR A 14 2.915 2.230 13.691 1.00 53.44 C ATOM 237 OH TYR A 14 3.494 2.180 14.938 1.00 2.04 O ATOM 0 H TYR A 14 0.609 4.733 8.639 1.00 14.33 H new ATOM 0 HA TYR A 14 3.009 3.045 9.030 1.00 14.33 H new ATOM 0 HB2 TYR A 14 0.139 2.870 9.876 1.00 14.24 H new ATOM 0 HB3 TYR A 14 0.935 1.369 9.447 1.00 14.24 H new ATOM 0 HD1 TYR A 14 3.551 1.401 10.494 1.00 30.54 H new ATOM 0 HD2 TYR A 14 0.094 3.248 12.169 1.00 13.14 H new ATOM 0 HE1 TYR A 14 4.582 1.308 12.720 1.00 55.01 H new ATOM 0 HE2 TYR A 14 1.125 3.161 14.395 1.00 30.23 H new ATOM 0 HH TYR A 14 2.884 2.570 15.598 1.00 2.04 H new