USER MOD reduce.3.24.130724 H: found=0, std=0, add=129, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 127 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 1 LEU N :NH3+ 168:sc= -0.0268 (180deg=-0.228) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.0962 USER MOD Single : A 6 LYS NZ :NH3+ 161:sc= -0.119 (180deg=-0.511) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= -0.021 X(o=-0.021,f=-0.36) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot -89:sc= 0.632 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 1.565 2.909 -1.819 1.00 54.22 N ATOM 2 CA LEU A 1 2.670 1.991 -1.565 1.00 14.52 C ATOM 3 C LEU A 1 2.356 0.599 -2.102 1.00 73.12 C ATOM 4 O LEU A 1 2.781 -0.407 -1.535 1.00 33.54 O ATOM 5 CB LEU A 1 2.962 1.918 -0.065 1.00 64.22 C ATOM 6 CG LEU A 1 4.439 1.940 0.332 1.00 12.23 C ATOM 7 CD1 LEU A 1 5.171 0.750 -0.268 1.00 22.04 C ATOM 8 CD2 LEU A 1 5.089 3.245 -0.105 1.00 22.41 C ATOM 0 H1 LEU A 1 1.708 3.784 -1.275 1.00 54.22 H new ATOM 0 H2 LEU A 1 1.527 3.135 -2.834 1.00 54.22 H new ATOM 0 H3 LEU A 1 0.671 2.464 -1.530 1.00 54.22 H new ATOM 0 HA LEU A 1 3.551 2.369 -2.083 1.00 14.52 H new ATOM 0 HB2 LEU A 1 2.462 2.755 0.423 1.00 64.22 H new ATOM 0 HB3 LEU A 1 2.514 1.005 0.328 1.00 64.22 H new ATOM 0 HG LEU A 1 4.505 1.870 1.418 1.00 12.23 H new ATOM 0 HD11 LEU A 1 6.220 0.783 0.025 1.00 22.04 H new ATOM 0 HD12 LEU A 1 4.721 -0.174 0.095 1.00 22.04 H new ATOM 0 HD13 LEU A 1 5.097 0.787 -1.355 1.00 22.04 H new ATOM 0 HD21 LEU A 1 6.140 3.243 0.186 1.00 22.41 H new ATOM 0 HD22 LEU A 1 5.012 3.345 -1.188 1.00 22.41 H new ATOM 0 HD23 LEU A 1 4.581 4.082 0.374 1.00 22.41 H new ATOM 20 N VAL A 2 1.610 0.549 -3.202 1.00 23.43 N ATOM 21 CA VAL A 2 1.242 -0.720 -3.818 1.00 60.23 C ATOM 22 C VAL A 2 2.266 -1.139 -4.868 1.00 14.24 C ATOM 23 O VAL A 2 2.455 -2.328 -5.125 1.00 51.34 O ATOM 24 CB VAL A 2 -0.149 -0.642 -4.476 1.00 5.00 C ATOM 25 CG1 VAL A 2 -0.516 -1.975 -5.109 1.00 21.51 C ATOM 26 CG2 VAL A 2 -1.196 -0.219 -3.457 1.00 72.32 C ATOM 0 H VAL A 2 1.249 1.372 -3.684 1.00 23.43 H new ATOM 0 HA VAL A 2 1.218 -1.463 -3.021 1.00 60.23 H new ATOM 0 HB VAL A 2 -0.118 0.110 -5.265 1.00 5.00 H new ATOM 0 HG11 VAL A 2 -1.502 -1.900 -5.569 1.00 21.51 H new ATOM 0 HG12 VAL A 2 0.221 -2.232 -5.870 1.00 21.51 H new ATOM 0 HG13 VAL A 2 -0.531 -2.750 -4.343 1.00 21.51 H new ATOM 0 HG21 VAL A 2 -2.173 -0.169 -3.938 1.00 72.32 H new ATOM 0 HG22 VAL A 2 -1.228 -0.946 -2.645 1.00 72.32 H new ATOM 0 HG23 VAL A 2 -0.938 0.761 -3.056 1.00 72.32 H new ATOM 36 N ARG A 3 2.924 -0.154 -5.470 1.00 0.10 N ATOM 37 CA ARG A 3 3.929 -0.420 -6.492 1.00 54.15 C ATOM 38 C ARG A 3 5.125 -1.160 -5.900 1.00 54.42 C ATOM 39 O ARG A 3 5.820 -1.896 -6.600 1.00 23.44 O ATOM 40 CB ARG A 3 4.392 0.889 -7.135 1.00 70.20 C ATOM 41 CG ARG A 3 4.542 0.806 -8.645 1.00 44.02 C ATOM 42 CD ARG A 3 3.205 0.977 -9.348 1.00 70.45 C ATOM 43 NE ARG A 3 3.362 1.140 -10.791 1.00 41.22 N ATOM 44 CZ ARG A 3 2.356 1.417 -11.613 1.00 60.43 C ATOM 45 NH1 ARG A 3 1.127 1.560 -11.137 1.00 71.04 N ATOM 46 NH2 ARG A 3 2.579 1.551 -12.915 1.00 34.34 N ATOM 0 H ARG A 3 2.779 0.835 -5.268 1.00 0.10 H new ATOM 0 HA ARG A 3 3.476 -1.052 -7.256 1.00 54.15 H new ATOM 0 HB2 ARG A 3 3.678 1.676 -6.892 1.00 70.20 H new ATOM 0 HB3 ARG A 3 5.348 1.180 -6.699 1.00 70.20 H new ATOM 0 HG2 ARG A 3 5.234 1.576 -8.986 1.00 44.02 H new ATOM 0 HG3 ARG A 3 4.976 -0.156 -8.916 1.00 44.02 H new ATOM 0 HD2 ARG A 3 2.576 0.109 -9.148 1.00 70.45 H new ATOM 0 HD3 ARG A 3 2.689 1.846 -8.939 1.00 70.45 H new ATOM 0 HE ARG A 3 4.295 1.035 -11.189 1.00 41.22 H new ATOM 0 HH11 ARG A 3 0.952 1.457 -10.137 1.00 71.04 H new ATOM 0 HH12 ARG A 3 0.356 1.773 -11.770 1.00 71.04 H new ATOM 0 HH21 ARG A 3 3.523 1.441 -13.285 1.00 34.34 H new ATOM 0 HH22 ARG A 3 1.806 1.764 -13.546 1.00 34.34 H new ATOM 60 N TYR A 4 5.358 -0.958 -4.608 1.00 53.52 N ATOM 61 CA TYR A 4 6.471 -1.603 -3.922 1.00 41.44 C ATOM 62 C TYR A 4 5.981 -2.761 -3.059 1.00 3.14 C ATOM 63 O TYR A 4 4.818 -3.159 -3.133 1.00 2.35 O ATOM 64 CB TYR A 4 7.221 -0.588 -3.057 1.00 62.34 C ATOM 65 CG TYR A 4 7.508 0.717 -3.765 1.00 75.33 C ATOM 66 CD1 TYR A 4 8.284 0.750 -4.917 1.00 31.41 C ATOM 67 CD2 TYR A 4 7.000 1.917 -3.283 1.00 5.14 C ATOM 68 CE1 TYR A 4 8.549 1.940 -5.566 1.00 75.22 C ATOM 69 CE2 TYR A 4 7.259 3.112 -3.926 1.00 73.13 C ATOM 70 CZ TYR A 4 8.034 3.118 -5.067 1.00 54.13 C ATOM 71 OH TYR A 4 8.294 4.306 -5.712 1.00 73.40 O ATOM 0 H TYR A 4 4.791 -0.353 -4.015 1.00 53.52 H new ATOM 0 HA TYR A 4 7.150 -1.999 -4.677 1.00 41.44 H new ATOM 0 HB2 TYR A 4 6.635 -0.384 -2.161 1.00 62.34 H new ATOM 0 HB3 TYR A 4 8.163 -1.028 -2.729 1.00 62.34 H new ATOM 0 HD1 TYR A 4 8.687 -0.171 -5.312 1.00 31.41 H new ATOM 0 HD2 TYR A 4 6.392 1.916 -2.390 1.00 5.14 H new ATOM 0 HE1 TYR A 4 9.156 1.948 -6.459 1.00 75.22 H new ATOM 0 HE2 TYR A 4 6.857 4.036 -3.538 1.00 73.13 H new ATOM 0 HH TYR A 4 7.857 5.041 -5.233 1.00 73.40 H new ATOM 81 N THR A 5 6.878 -3.299 -2.238 1.00 1.24 N ATOM 82 CA THR A 5 6.540 -4.411 -1.359 1.00 73.42 C ATOM 83 C THR A 5 5.578 -3.972 -0.261 1.00 60.11 C ATOM 84 O THR A 5 5.422 -2.779 0.002 1.00 72.55 O ATOM 85 CB THR A 5 7.798 -5.018 -0.711 1.00 64.41 C ATOM 86 OG1 THR A 5 7.456 -6.215 -0.003 1.00 1.24 O ATOM 87 CG2 THR A 5 8.448 -4.027 0.242 1.00 11.32 C ATOM 0 H THR A 5 7.845 -2.982 -2.164 1.00 1.24 H new ATOM 0 HA THR A 5 6.059 -5.168 -1.979 1.00 73.42 H new ATOM 0 HB THR A 5 8.509 -5.256 -1.503 1.00 64.41 H new ATOM 0 HG1 THR A 5 8.262 -6.596 0.405 1.00 1.24 H new ATOM 0 HG21 THR A 5 9.334 -4.478 0.687 1.00 11.32 H new ATOM 0 HG22 THR A 5 8.734 -3.129 -0.306 1.00 11.32 H new ATOM 0 HG23 THR A 5 7.742 -3.762 1.029 1.00 11.32 H new ATOM 95 N LYS A 6 4.935 -4.943 0.379 1.00 41.10 N ATOM 96 CA LYS A 6 3.989 -4.657 1.451 1.00 22.43 C ATOM 97 C LYS A 6 4.659 -3.867 2.571 1.00 34.22 C ATOM 98 O LYS A 6 4.001 -3.125 3.301 1.00 74.22 O ATOM 99 CB LYS A 6 3.409 -5.960 2.008 1.00 42.43 C ATOM 100 CG LYS A 6 2.486 -5.755 3.196 1.00 35.20 C ATOM 101 CD LYS A 6 1.259 -4.944 2.815 1.00 14.44 C ATOM 102 CE LYS A 6 0.304 -5.750 1.949 1.00 74.12 C ATOM 103 NZ LYS A 6 -0.197 -6.962 2.655 1.00 54.31 N ATOM 0 H LYS A 6 5.052 -5.935 0.174 1.00 41.10 H new ATOM 0 HA LYS A 6 3.181 -4.054 1.038 1.00 22.43 H new ATOM 0 HB2 LYS A 6 2.861 -6.472 1.217 1.00 42.43 H new ATOM 0 HB3 LYS A 6 4.228 -6.616 2.304 1.00 42.43 H new ATOM 0 HG2 LYS A 6 2.176 -6.723 3.588 1.00 35.20 H new ATOM 0 HG3 LYS A 6 3.026 -5.246 3.994 1.00 35.20 H new ATOM 0 HD2 LYS A 6 0.744 -4.616 3.718 1.00 14.44 H new ATOM 0 HD3 LYS A 6 1.567 -4.046 2.280 1.00 14.44 H new ATOM 0 HE2 LYS A 6 -0.540 -5.124 1.659 1.00 74.12 H new ATOM 0 HE3 LYS A 6 0.810 -6.048 1.031 1.00 74.12 H new ATOM 0 HZ1 LYS A 6 -1.062 -7.303 2.189 1.00 54.31 H new ATOM 0 HZ2 LYS A 6 0.529 -7.706 2.625 1.00 54.31 H new ATOM 0 HZ3 LYS A 6 -0.408 -6.724 3.645 1.00 54.31 H new ATOM 117 N LYS A 7 5.971 -4.030 2.701 1.00 11.12 N ATOM 118 CA LYS A 7 6.731 -3.330 3.730 1.00 31.11 C ATOM 119 C LYS A 7 7.357 -2.056 3.172 1.00 13.12 C ATOM 120 O LYS A 7 7.152 -1.710 2.009 1.00 40.33 O ATOM 121 CB LYS A 7 7.822 -4.242 4.296 1.00 43.32 C ATOM 122 CG LYS A 7 8.016 -4.101 5.796 1.00 53.43 C ATOM 123 CD LYS A 7 7.739 -5.408 6.519 1.00 42.00 C ATOM 124 CE LYS A 7 6.248 -5.632 6.715 1.00 74.25 C ATOM 125 NZ LYS A 7 5.940 -7.049 7.054 1.00 15.14 N ATOM 0 H LYS A 7 6.531 -4.641 2.106 1.00 11.12 H new ATOM 0 HA LYS A 7 6.044 -3.055 4.531 1.00 31.11 H new ATOM 0 HB2 LYS A 7 7.573 -5.278 4.066 1.00 43.32 H new ATOM 0 HB3 LYS A 7 8.764 -4.022 3.794 1.00 43.32 H new ATOM 0 HG2 LYS A 7 9.036 -3.779 6.003 1.00 53.43 H new ATOM 0 HG3 LYS A 7 7.353 -3.325 6.178 1.00 53.43 H new ATOM 0 HD2 LYS A 7 8.161 -6.236 5.950 1.00 42.00 H new ATOM 0 HD3 LYS A 7 8.237 -5.401 7.488 1.00 42.00 H new ATOM 0 HE2 LYS A 7 5.884 -4.981 7.510 1.00 74.25 H new ATOM 0 HE3 LYS A 7 5.716 -5.352 5.806 1.00 74.25 H new ATOM 0 HZ1 LYS A 7 4.914 -7.161 7.180 1.00 15.14 H new ATOM 0 HZ2 LYS A 7 6.264 -7.668 6.284 1.00 15.14 H new ATOM 0 HZ3 LYS A 7 6.427 -7.309 7.935 1.00 15.14 H new ATOM 139 N VAL A 8 8.122 -1.362 4.009 1.00 33.02 N ATOM 140 CA VAL A 8 8.780 -0.127 3.599 1.00 73.45 C ATOM 141 C VAL A 8 9.574 -0.329 2.313 1.00 30.40 C ATOM 142 O VAL A 8 10.323 -1.295 2.162 1.00 40.31 O ATOM 143 CB VAL A 8 9.725 0.397 4.696 1.00 72.30 C ATOM 144 CG1 VAL A 8 10.771 -0.651 5.045 1.00 34.04 C ATOM 145 CG2 VAL A 8 10.385 1.694 4.255 1.00 52.40 C ATOM 0 H VAL A 8 8.301 -1.634 4.975 1.00 33.02 H new ATOM 0 HA VAL A 8 7.994 0.608 3.426 1.00 73.45 H new ATOM 0 HB VAL A 8 9.137 0.601 5.591 1.00 72.30 H new ATOM 0 HG11 VAL A 8 11.430 -0.263 5.822 1.00 34.04 H new ATOM 0 HG12 VAL A 8 10.276 -1.553 5.406 1.00 34.04 H new ATOM 0 HG13 VAL A 8 11.357 -0.889 4.158 1.00 34.04 H new ATOM 0 HG21 VAL A 8 11.049 2.050 5.042 1.00 52.40 H new ATOM 0 HG22 VAL A 8 10.961 1.519 3.346 1.00 52.40 H new ATOM 0 HG23 VAL A 8 9.619 2.444 4.060 1.00 52.40 H new ATOM 155 N PRO A 9 9.409 0.603 1.363 1.00 73.22 N ATOM 156 CA PRO A 9 10.103 0.550 0.073 1.00 71.02 C ATOM 157 C PRO A 9 11.599 0.813 0.208 1.00 32.04 C ATOM 158 O PRO A 9 12.011 1.849 0.729 1.00 14.12 O ATOM 159 CB PRO A 9 9.435 1.665 -0.735 1.00 50.24 C ATOM 160 CG PRO A 9 8.919 2.618 0.288 1.00 65.35 C ATOM 161 CD PRO A 9 8.532 1.780 1.475 1.00 53.42 C ATOM 0 HA PRO A 9 10.028 -0.434 -0.390 1.00 71.02 H new ATOM 0 HB2 PRO A 9 10.146 2.149 -1.404 1.00 50.24 H new ATOM 0 HB3 PRO A 9 8.628 1.275 -1.356 1.00 50.24 H new ATOM 0 HG2 PRO A 9 9.680 3.350 0.558 1.00 65.35 H new ATOM 0 HG3 PRO A 9 8.063 3.174 -0.093 1.00 65.35 H new ATOM 0 HD2 PRO A 9 8.692 2.313 2.412 1.00 53.42 H new ATOM 0 HD3 PRO A 9 7.479 1.501 1.443 1.00 53.42 H new ATOM 169 N GLN A 10 12.406 -0.131 -0.264 1.00 22.30 N ATOM 170 CA GLN A 10 13.857 0.000 -0.195 1.00 33.25 C ATOM 171 C GLN A 10 14.505 -0.422 -1.509 1.00 51.21 C ATOM 172 O GLN A 10 13.817 -0.713 -2.488 1.00 14.55 O ATOM 173 CB GLN A 10 14.412 -0.843 0.955 1.00 73.42 C ATOM 174 CG GLN A 10 14.059 -2.319 0.853 1.00 51.53 C ATOM 175 CD GLN A 10 15.032 -3.205 1.606 1.00 55.42 C ATOM 176 OE1 GLN A 10 16.248 -3.070 1.467 1.00 54.13 O ATOM 177 NE2 GLN A 10 14.500 -4.118 2.410 1.00 50.11 N ATOM 0 H GLN A 10 12.080 -0.995 -0.698 1.00 22.30 H new ATOM 0 HA GLN A 10 14.094 1.049 -0.015 1.00 33.25 H new ATOM 0 HB2 GLN A 10 15.497 -0.738 0.981 1.00 73.42 H new ATOM 0 HB3 GLN A 10 14.031 -0.451 1.898 1.00 73.42 H new ATOM 0 HG2 GLN A 10 13.054 -2.476 1.243 1.00 51.53 H new ATOM 0 HG3 GLN A 10 14.043 -2.613 -0.196 1.00 51.53 H new ATOM 0 HE21 GLN A 10 13.486 -4.195 2.495 1.00 50.11 H new ATOM 0 HE22 GLN A 10 15.105 -4.743 2.943 1.00 50.11 H new ATOM 186 N VAL A 11 15.834 -0.452 -1.525 1.00 72.40 N ATOM 187 CA VAL A 11 16.575 -0.839 -2.719 1.00 63.13 C ATOM 188 C VAL A 11 16.086 -2.178 -3.261 1.00 10.43 C ATOM 189 O VAL A 11 16.126 -2.423 -4.466 1.00 63.51 O ATOM 190 CB VAL A 11 18.086 -0.934 -2.436 1.00 3.14 C ATOM 191 CG1 VAL A 11 18.851 -1.244 -3.713 1.00 42.33 C ATOM 192 CG2 VAL A 11 18.591 0.353 -1.801 1.00 53.43 C ATOM 0 H VAL A 11 16.419 -0.213 -0.724 1.00 72.40 H new ATOM 0 HA VAL A 11 16.400 -0.063 -3.464 1.00 63.13 H new ATOM 0 HB VAL A 11 18.255 -1.750 -1.733 1.00 3.14 H new ATOM 0 HG11 VAL A 11 19.917 -1.307 -3.493 1.00 42.33 H new ATOM 0 HG12 VAL A 11 18.508 -2.195 -4.121 1.00 42.33 H new ATOM 0 HG13 VAL A 11 18.678 -0.453 -4.442 1.00 42.33 H new ATOM 0 HG21 VAL A 11 19.660 0.268 -1.608 1.00 53.43 H new ATOM 0 HG22 VAL A 11 18.410 1.188 -2.478 1.00 53.43 H new ATOM 0 HG23 VAL A 11 18.065 0.526 -0.862 1.00 53.43 H new ATOM 202 N SER A 12 15.623 -3.040 -2.361 1.00 42.03 N ATOM 203 CA SER A 12 15.129 -4.356 -2.748 1.00 75.00 C ATOM 204 C SER A 12 13.605 -4.405 -2.681 1.00 41.12 C ATOM 205 O SER A 12 13.024 -4.593 -1.612 1.00 32.40 O ATOM 206 CB SER A 12 15.725 -5.435 -1.842 1.00 11.10 C ATOM 207 OG SER A 12 15.335 -6.730 -2.266 1.00 44.32 O ATOM 0 H SER A 12 15.580 -2.851 -1.360 1.00 42.03 H new ATOM 0 HA SER A 12 15.437 -4.544 -3.776 1.00 75.00 H new ATOM 0 HB2 SER A 12 16.812 -5.359 -1.848 1.00 11.10 H new ATOM 0 HB3 SER A 12 15.400 -5.272 -0.815 1.00 11.10 H new ATOM 0 HG SER A 12 15.730 -7.402 -1.672 1.00 44.32 H new ATOM 213 N THR A 13 12.963 -4.233 -3.832 1.00 74.55 N ATOM 214 CA THR A 13 11.507 -4.256 -3.906 1.00 63.54 C ATOM 215 C THR A 13 11.033 -4.869 -5.219 1.00 40.23 C ATOM 216 O THR A 13 11.769 -4.933 -6.204 1.00 43.20 O ATOM 217 CB THR A 13 10.915 -2.841 -3.770 1.00 4.11 C ATOM 218 OG1 THR A 13 11.833 -1.874 -4.292 1.00 4.34 O ATOM 219 CG2 THR A 13 10.607 -2.521 -2.315 1.00 32.41 C ATOM 0 H THR A 13 13.428 -4.076 -4.726 1.00 74.55 H new ATOM 0 HA THR A 13 11.158 -4.869 -3.075 1.00 63.54 H new ATOM 0 HB THR A 13 9.986 -2.803 -4.338 1.00 4.11 H new ATOM 0 HG1 THR A 13 12.444 -1.586 -3.582 1.00 4.34 H new ATOM 0 HG21 THR A 13 10.190 -1.516 -2.244 1.00 32.41 H new ATOM 0 HG22 THR A 13 9.886 -3.242 -1.929 1.00 32.41 H new ATOM 0 HG23 THR A 13 11.524 -2.575 -1.728 1.00 32.41 H new ATOM 227 N PRO A 14 9.774 -5.330 -5.237 1.00 54.24 N ATOM 228 CA PRO A 14 9.172 -5.944 -6.425 1.00 25.32 C ATOM 229 C PRO A 14 8.922 -4.932 -7.537 1.00 72.14 C ATOM 230 O PRO A 14 7.956 -4.170 -7.492 1.00 13.31 O ATOM 231 CB PRO A 14 7.847 -6.504 -5.902 1.00 51.31 C ATOM 232 CG PRO A 14 7.520 -5.660 -4.718 1.00 65.52 C ATOM 233 CD PRO A 14 8.839 -5.286 -4.100 1.00 62.21 C ATOM 0 HA PRO A 14 9.823 -6.697 -6.869 1.00 25.32 H new ATOM 0 HB2 PRO A 14 7.065 -6.444 -6.659 1.00 51.31 H new ATOM 0 HB3 PRO A 14 7.943 -7.554 -5.625 1.00 51.31 H new ATOM 0 HG2 PRO A 14 6.962 -4.772 -5.014 1.00 65.52 H new ATOM 0 HG3 PRO A 14 6.898 -6.206 -4.009 1.00 65.52 H new ATOM 0 HD2 PRO A 14 8.804 -4.295 -3.647 1.00 62.21 H new ATOM 0 HD3 PRO A 14 9.128 -5.985 -3.315 1.00 62.21 H new