USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=5 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+ 168:sc= 0 (180deg=-0.046) 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 0.315 3.257 2.045 1.00 2.54 N ATOM 16 CA CYS A 2 0.462 3.790 3.393 1.00 60.33 C ATOM 17 C CYS A 2 -0.854 4.374 3.896 1.00 61.41 C ATOM 18 O CYS A 2 -1.630 4.939 3.123 1.00 40.31 O ATOM 19 CB CYS A 2 1.553 4.863 3.423 1.00 42.23 C ATOM 20 SG CYS A 2 3.223 4.236 3.058 1.00 13.45 S ATOM 0 HA CYS A 2 0.749 2.970 4.051 1.00 60.33 H new ATOM 0 HB2 CYS A 2 1.303 5.641 2.701 1.00 42.23 H new ATOM 0 HB3 CYS A 2 1.560 5.332 4.407 1.00 42.23 H new ATOM 0 HG CYS A 2 4.075 5.217 3.105 1.00 13.45 H new ATOM 25 N ARG A 3 -1.101 4.234 5.194 1.00 13.44 N ATOM 26 CA ARG A 3 -2.325 4.746 5.800 1.00 35.14 C ATOM 27 C ARG A 3 -2.007 5.797 6.861 1.00 63.54 C ATOM 28 O ARG A 3 -1.143 5.590 7.714 1.00 42.24 O ATOM 29 CB ARG A 3 -3.127 3.603 6.423 1.00 61.12 C ATOM 30 CG ARG A 3 -4.115 2.958 5.463 1.00 54.52 C ATOM 31 CD ARG A 3 -5.466 3.655 5.504 1.00 33.12 C ATOM 32 NE ARG A 3 -5.415 4.985 4.903 1.00 63.33 N ATOM 33 CZ ARG A 3 -5.419 5.200 3.592 1.00 14.35 C ATOM 34 NH1 ARG A 3 -5.469 4.177 2.750 1.00 25.54 N1+ ATOM 35 NH2 ARG A 3 -5.369 6.439 3.123 1.00 23.34 N ATOM 0 H ARG A 3 -0.470 3.770 5.847 1.00 13.44 H new ATOM 0 HA ARG A 3 -2.921 5.214 5.017 1.00 35.14 H new ATOM 0 HB2 ARG A 3 -2.437 2.842 6.786 1.00 61.12 H new ATOM 0 HB3 ARG A 3 -3.669 3.981 7.290 1.00 61.12 H new ATOM 0 HG2 ARG A 3 -3.716 2.994 4.449 1.00 54.52 H new ATOM 0 HG3 ARG A 3 -4.239 1.906 5.719 1.00 54.52 H new ATOM 0 HD2 ARG A 3 -6.203 3.048 4.978 1.00 33.12 H new ATOM 0 HD3 ARG A 3 -5.800 3.737 6.538 1.00 33.12 H new ATOM 0 HE ARG A 3 -5.374 5.793 5.524 1.00 63.33 H new ATOM 0 HH11 ARG A 3 -5.505 3.223 3.108 1.00 25.54 H new ATOM 0 HH12 ARG A 3 -5.472 4.344 1.744 1.00 25.54 H new ATOM 0 HH21 ARG A 3 -5.327 7.227 3.769 1.00 23.34 H new ATOM 0 HH22 ARG A 3 -5.372 6.604 2.116 1.00 23.34 H new ATOM 49 N ARG A 4 -2.710 6.923 6.799 1.00 64.20 N ATOM 50 CA ARG A 4 -2.503 8.006 7.753 1.00 14.45 C ATOM 51 C ARG A 4 -3.688 8.124 8.708 1.00 10.42 C ATOM 52 O ARG A 4 -4.828 8.300 8.278 1.00 74.52 O ATOM 53 CB ARG A 4 -2.293 9.329 7.016 1.00 44.44 C ATOM 54 CG ARG A 4 -2.063 10.512 7.942 1.00 63.42 C ATOM 55 CD ARG A 4 -2.095 11.828 7.182 1.00 25.53 C ATOM 56 NE ARG A 4 -1.524 12.925 7.963 1.00 52.05 N ATOM 57 CZ ARG A 4 -0.227 13.053 8.211 1.00 43.33 C ATOM 58 NH1 ARG A 4 0.632 12.160 7.741 1.00 44.22 N1+ ATOM 59 NH2 ARG A 4 0.214 14.079 8.928 1.00 70.54 N ATOM 0 H ARG A 4 -3.428 7.109 6.098 1.00 64.20 H new ATOM 0 HA ARG A 4 -1.611 7.778 8.336 1.00 14.45 H new ATOM 0 HB2 ARG A 4 -1.438 9.231 6.347 1.00 44.44 H new ATOM 0 HB3 ARG A 4 -3.164 9.530 6.393 1.00 44.44 H new ATOM 0 HG2 ARG A 4 -2.827 10.521 8.719 1.00 63.42 H new ATOM 0 HG3 ARG A 4 -1.101 10.403 8.442 1.00 63.42 H new ATOM 0 HD2 ARG A 4 -1.542 11.721 6.249 1.00 25.53 H new ATOM 0 HD3 ARG A 4 -3.125 12.069 6.917 1.00 25.53 H new ATOM 0 HE ARG A 4 -2.158 13.631 8.338 1.00 52.05 H new ATOM 0 HH11 ARG A 4 0.296 11.372 7.187 1.00 44.22 H new ATOM 0 HH12 ARG A 4 1.629 12.261 7.933 1.00 44.22 H new ATOM 0 HH21 ARG A 4 -0.444 14.770 9.289 1.00 70.54 H new ATOM 0 HH22 ARG A 4 1.211 14.177 9.118 1.00 70.54 H new ATOM 73 N LEU A 5 -3.410 8.027 10.002 1.00 52.22 N ATOM 74 CA LEU A 5 -4.452 8.123 11.018 1.00 0.13 C ATOM 75 C LEU A 5 -4.145 9.241 12.010 1.00 14.10 C ATOM 76 O LEU A 5 -3.108 9.229 12.674 1.00 75.35 O ATOM 77 CB LEU A 5 -4.595 6.792 11.759 1.00 33.21 C ATOM 78 CG LEU A 5 -4.729 5.547 10.882 1.00 3.53 C ATOM 79 CD1 LEU A 5 -4.120 4.338 11.576 1.00 60.14 C ATOM 80 CD2 LEU A 5 -6.190 5.290 10.543 1.00 15.03 C ATOM 0 H LEU A 5 -2.471 7.882 10.374 1.00 52.22 H new ATOM 0 HA LEU A 5 -5.392 8.355 10.517 1.00 0.13 H new ATOM 0 HB2 LEU A 5 -3.727 6.664 12.406 1.00 33.21 H new ATOM 0 HB3 LEU A 5 -5.470 6.852 12.407 1.00 33.21 H new ATOM 0 HG LEU A 5 -4.185 5.719 9.953 1.00 3.53 H new ATOM 0 HD11 LEU A 5 -4.224 3.461 10.937 1.00 60.14 H new ATOM 0 HD12 LEU A 5 -3.063 4.523 11.768 1.00 60.14 H new ATOM 0 HD13 LEU A 5 -4.635 4.163 12.520 1.00 60.14 H new ATOM 0 HD21 LEU A 5 -6.267 4.400 9.918 1.00 15.03 H new ATOM 0 HD22 LEU A 5 -6.756 5.138 11.462 1.00 15.03 H new ATOM 0 HD23 LEU A 5 -6.595 6.147 10.005 1.00 15.03 H new ATOM 92 N CYS A 6 -5.055 10.205 12.107 1.00 0.12 N ATOM 93 CA CYS A 6 -4.882 11.329 13.019 1.00 40.12 C ATOM 94 C CYS A 6 -5.978 11.340 14.082 1.00 2.11 C ATOM 95 O CYS A 6 -7.167 11.313 13.764 1.00 22.33 O ATOM 96 CB CYS A 6 -4.896 12.648 12.244 1.00 44.20 C ATOM 97 SG CYS A 6 -3.374 12.969 11.295 1.00 25.04 S ATOM 0 H CYS A 6 -5.919 10.230 11.565 1.00 0.12 H new ATOM 0 HA CYS A 6 -3.918 11.217 13.516 1.00 40.12 H new ATOM 0 HB2 CYS A 6 -5.744 12.646 11.560 1.00 44.20 H new ATOM 0 HB3 CYS A 6 -5.054 13.467 12.945 1.00 44.20 H new ATOM 102 N TYR A 7 -5.568 11.380 15.345 1.00 34.44 N ATOM 103 CA TYR A 7 -6.513 11.392 16.455 1.00 74.23 C ATOM 104 C TYR A 7 -5.831 11.835 17.745 1.00 10.40 C ATOM 105 O TYR A 7 -4.704 11.431 18.038 1.00 14.21 O ATOM 106 CB TYR A 7 -7.131 10.005 16.641 1.00 71.33 C ATOM 107 CG TYR A 7 -8.547 10.040 17.171 1.00 11.33 C ATOM 108 CD1 TYR A 7 -8.849 9.538 18.432 1.00 25.15 C ATOM 109 CD2 TYR A 7 -9.581 10.572 16.412 1.00 14.51 C ATOM 110 CE1 TYR A 7 -10.141 9.567 18.920 1.00 4.13 C ATOM 111 CE2 TYR A 7 -10.876 10.606 16.892 1.00 35.22 C ATOM 112 CZ TYR A 7 -11.152 10.102 18.146 1.00 34.25 C ATOM 113 OH TYR A 7 -12.439 10.132 18.629 1.00 63.33 O ATOM 0 H TYR A 7 -4.588 11.405 15.625 1.00 34.44 H new ATOM 0 HA TYR A 7 -7.303 12.105 16.220 1.00 74.23 H new ATOM 0 HB2 TYR A 7 -7.122 9.481 15.685 1.00 71.33 H new ATOM 0 HB3 TYR A 7 -6.510 9.428 17.326 1.00 71.33 H new ATOM 0 HD1 TYR A 7 -8.061 9.119 19.040 1.00 25.15 H new ATOM 0 HD2 TYR A 7 -9.369 10.966 15.429 1.00 14.51 H new ATOM 0 HE1 TYR A 7 -10.359 9.173 19.902 1.00 4.13 H new ATOM 0 HE2 TYR A 7 -11.668 11.025 16.289 1.00 35.22 H new ATOM 0 HH TYR A 7 -13.029 10.541 17.962 1.00 63.33 H new ATOM 123 N LYS A 8 -6.522 12.667 18.517 1.00 0.00 N ATOM 124 CA LYS A 8 -5.988 13.166 19.778 1.00 65.42 C ATOM 125 C LYS A 8 -4.600 13.766 19.582 1.00 44.30 C ATOM 126 O LYS A 8 -3.706 13.566 20.404 1.00 25.31 O ATOM 127 CB LYS A 8 -5.927 12.037 20.811 1.00 4.21 C ATOM 128 CG LYS A 8 -7.292 11.565 21.278 1.00 21.33 C ATOM 129 CD LYS A 8 -7.185 10.681 22.510 1.00 11.55 C ATOM 130 CE LYS A 8 -7.200 11.503 23.789 1.00 70.03 C ATOM 131 NZ LYS A 8 -8.565 12.001 24.112 1.00 42.32 N1+ ATOM 0 H LYS A 8 -7.455 13.010 18.290 1.00 0.00 H new ATOM 0 HA LYS A 8 -6.654 13.948 20.142 1.00 65.42 H new ATOM 0 HB2 LYS A 8 -5.387 11.193 20.382 1.00 4.21 H new ATOM 0 HB3 LYS A 8 -5.354 12.376 21.674 1.00 4.21 H new ATOM 0 HG2 LYS A 8 -7.919 12.428 21.502 1.00 21.33 H new ATOM 0 HG3 LYS A 8 -7.782 11.014 20.475 1.00 21.33 H new ATOM 0 HD2 LYS A 8 -8.012 9.971 22.523 1.00 11.55 H new ATOM 0 HD3 LYS A 8 -6.265 10.098 22.462 1.00 11.55 H new ATOM 0 HE2 LYS A 8 -6.830 10.896 24.615 1.00 70.03 H new ATOM 0 HE3 LYS A 8 -6.520 12.349 23.685 1.00 70.03 H new ATOM 0 HZ1 LYS A 8 -8.577 12.378 25.081 1.00 42.32 H new ATOM 0 HZ2 LYS A 8 -8.827 12.754 23.444 1.00 42.32 H new ATOM 0 HZ3 LYS A 8 -9.247 11.219 24.037 1.00 42.32 H new ATOM 145 N GLN A 9 -4.427 14.500 18.488 1.00 1.34 N ATOM 146 CA GLN A 9 -3.147 15.129 18.184 1.00 74.15 C ATOM 147 C GLN A 9 -2.062 14.080 17.967 1.00 71.13 C ATOM 148 O GLN A 9 -0.902 14.288 18.323 1.00 45.23 O ATOM 149 CB GLN A 9 -2.738 16.075 19.317 1.00 4.24 C ATOM 150 CG GLN A 9 -3.856 17.000 19.769 1.00 52.22 C ATOM 151 CD GLN A 9 -3.339 18.317 20.309 1.00 65.21 C ATOM 152 OE1 GLN A 9 -2.633 18.354 21.318 1.00 34.42 O ATOM 153 NE2 GLN A 9 -3.687 19.410 19.639 1.00 34.10 N ATOM 0 H GLN A 9 -5.157 14.674 17.797 1.00 1.34 H new ATOM 0 HA GLN A 9 -3.262 15.702 17.264 1.00 74.15 H new ATOM 0 HB2 GLN A 9 -2.400 15.484 20.168 1.00 4.24 H new ATOM 0 HB3 GLN A 9 -1.890 16.676 18.989 1.00 4.24 H new ATOM 0 HG2 GLN A 9 -4.525 17.193 18.930 1.00 52.22 H new ATOM 0 HG3 GLN A 9 -4.446 16.502 20.539 1.00 52.22 H new ATOM 0 HE21 GLN A 9 -4.273 19.334 18.808 1.00 34.10 H new ATOM 0 HE22 GLN A 9 -3.368 20.326 19.956 1.00 34.10 H new ATOM 162 N ARG A 10 -2.448 12.951 17.380 1.00 51.23 N ATOM 163 CA ARG A 10 -1.509 11.868 17.116 1.00 62.31 C ATOM 164 C ARG A 10 -1.605 11.406 15.665 1.00 14.43 C ATOM 165 O ARG A 10 -2.526 10.677 15.293 1.00 54.53 O ATOM 166 CB ARG A 10 -1.777 10.691 18.056 1.00 3.32 C ATOM 167 CG ARG A 10 -0.595 9.747 18.203 1.00 61.12 C ATOM 168 CD ARG A 10 -0.849 8.699 19.277 1.00 50.21 C ATOM 169 NE ARG A 10 -1.995 7.854 18.955 1.00 45.13 N ATOM 170 CZ ARG A 10 -2.460 6.908 19.764 1.00 71.44 C ATOM 171 NH1 ARG A 10 -1.881 6.690 20.936 1.00 32.22 N1+ ATOM 172 NH2 ARG A 10 -3.507 6.179 19.401 1.00 0.44 N ATOM 0 H ARG A 10 -3.404 12.763 17.079 1.00 51.23 H new ATOM 0 HA ARG A 10 -0.501 12.244 17.294 1.00 62.31 H new ATOM 0 HB2 ARG A 10 -2.048 11.076 19.039 1.00 3.32 H new ATOM 0 HB3 ARG A 10 -2.635 10.130 17.686 1.00 3.32 H new ATOM 0 HG2 ARG A 10 -0.401 9.254 17.250 1.00 61.12 H new ATOM 0 HG3 ARG A 10 0.299 10.318 18.454 1.00 61.12 H new ATOM 0 HD2 ARG A 10 0.039 8.077 19.394 1.00 50.21 H new ATOM 0 HD3 ARG A 10 -1.020 9.194 20.233 1.00 50.21 H new ATOM 0 HE ARG A 10 -2.464 7.998 18.061 1.00 45.13 H new ATOM 0 HH11 ARG A 10 -1.076 7.249 21.219 1.00 32.22 H new ATOM 0 HH12 ARG A 10 -2.240 5.963 21.555 1.00 32.22 H new ATOM 0 HH21 ARG A 10 -3.956 6.344 18.500 1.00 0.44 H new ATOM 0 HH22 ARG A 10 -3.863 5.453 20.023 1.00 0.44 H new ATOM 186 N CYS A 11 -0.648 11.835 14.848 1.00 61.34 N ATOM 187 CA CYS A 11 -0.625 11.468 13.438 1.00 43.11 C ATOM 188 C CYS A 11 0.561 10.556 13.133 1.00 14.45 C ATOM 189 O CYS A 11 1.699 10.861 13.487 1.00 72.23 O ATOM 190 CB CYS A 11 -0.556 12.722 12.563 1.00 52.42 C ATOM 191 SG CYS A 11 -2.056 13.753 12.623 1.00 1.12 S ATOM 0 H CYS A 11 0.122 12.437 15.139 1.00 61.34 H new ATOM 0 HA CYS A 11 -1.545 10.927 13.214 1.00 43.11 H new ATOM 0 HB2 CYS A 11 0.298 13.323 12.875 1.00 52.42 H new ATOM 0 HB3 CYS A 11 -0.375 12.422 11.531 1.00 52.42 H new ATOM 196 N VAL A 12 0.284 9.436 12.473 1.00 32.12 N ATOM 197 CA VAL A 12 1.326 8.481 12.118 1.00 73.24 C ATOM 198 C VAL A 12 1.035 7.821 10.775 1.00 73.53 C ATOM 199 O VAL A 12 -0.123 7.669 10.383 1.00 54.13 O ATOM 200 CB VAL A 12 1.475 7.386 13.193 1.00 64.11 C ATOM 201 CG1 VAL A 12 2.153 7.947 14.434 1.00 50.40 C ATOM 202 CG2 VAL A 12 0.118 6.793 13.539 1.00 70.23 C ATOM 0 H VAL A 12 -0.654 9.168 12.173 1.00 32.12 H new ATOM 0 HA VAL A 12 2.258 9.043 12.049 1.00 73.24 H new ATOM 0 HB VAL A 12 2.103 6.590 12.793 1.00 64.11 H new ATOM 0 HG11 VAL A 12 2.250 7.161 15.183 1.00 50.40 H new ATOM 0 HG12 VAL A 12 3.142 8.321 14.170 1.00 50.40 H new ATOM 0 HG13 VAL A 12 1.553 8.762 14.839 1.00 50.40 H new ATOM 0 HG21 VAL A 12 0.241 6.022 14.299 1.00 70.23 H new ATOM 0 HG22 VAL A 12 -0.535 7.578 13.921 1.00 70.23 H new ATOM 0 HG23 VAL A 12 -0.326 6.354 12.645 1.00 70.23 H new ATOM 212 N THR A 13 2.092 7.430 10.072 1.00 51.23 N ATOM 213 CA THR A 13 1.951 6.788 8.771 1.00 73.02 C ATOM 214 C THR A 13 2.382 5.327 8.830 1.00 34.53 C ATOM 215 O THR A 13 3.573 5.024 8.894 1.00 33.25 O ATOM 216 CB THR A 13 2.778 7.513 7.692 1.00 5.24 C ATOM 217 OG1 THR A 13 3.263 8.759 8.203 1.00 65.53 O ATOM 218 CG2 THR A 13 1.941 7.761 6.445 1.00 35.32 C ATOM 0 H THR A 13 3.057 7.547 10.382 1.00 51.23 H new ATOM 0 HA THR A 13 0.895 6.843 8.505 1.00 73.02 H new ATOM 0 HB THR A 13 3.622 6.878 7.423 1.00 5.24 H new ATOM 0 HG1 THR A 13 3.789 9.213 7.512 1.00 65.53 H new ATOM 0 HG21 THR A 13 2.546 8.274 5.697 1.00 35.32 H new ATOM 0 HG22 THR A 13 1.597 6.808 6.042 1.00 35.32 H new ATOM 0 HG23 THR A 13 1.080 8.379 6.701 1.00 35.32 H new ATOM 226 N TYR A 14 1.407 4.426 8.805 1.00 14.33 N ATOM 227 CA TYR A 14 1.688 2.996 8.856 1.00 14.33 C ATOM 228 C TYR A 14 1.617 2.376 7.464 1.00 72.55 C ATOM 229 O TYR A 14 0.550 2.320 6.850 1.00 14.40 O ATOM 230 CB TYR A 14 0.699 2.294 9.790 1.00 14.24 C ATOM 231 CG TYR A 14 1.172 2.218 11.224 1.00 53.01 C ATOM 232 CD1 TYR A 14 2.125 1.286 11.613 1.00 30.54 C ATOM 233 CD2 TYR A 14 0.662 3.076 12.191 1.00 13.14 C ATOM 234 CE1 TYR A 14 2.560 1.212 12.922 1.00 55.01 C ATOM 235 CE2 TYR A 14 1.092 3.009 13.503 1.00 30.23 C ATOM 236 CZ TYR A 14 2.041 2.076 13.863 1.00 53.44 C ATOM 237 OH TYR A 14 2.470 2.006 15.168 1.00 2.04 O ATOM 0 H TYR A 14 0.416 4.660 8.750 1.00 14.33 H new ATOM 0 HA TYR A 14 2.699 2.864 9.241 1.00 14.33 H new ATOM 0 HB2 TYR A 14 -0.255 2.821 9.758 1.00 14.24 H new ATOM 0 HB3 TYR A 14 0.518 1.284 9.422 1.00 14.24 H new ATOM 0 HD1 TYR A 14 2.533 0.607 10.879 1.00 30.54 H new ATOM 0 HD2 TYR A 14 -0.083 3.807 11.913 1.00 13.14 H new ATOM 0 HE1 TYR A 14 3.303 0.481 13.207 1.00 55.01 H new ATOM 0 HE2 TYR A 14 0.687 3.684 14.242 1.00 30.23 H new ATOM 0 HH TYR A 14 2.006 2.685 15.702 1.00 2.04 H new