USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 201 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 SER N :NH3+ -104:sc= 0.0554 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.13 X(o=-0.13,f=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot -63:sc= 0.778 USER MOD Single : A 24 CYS SG : rot 107:sc= 0.226 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -0.485 -1.623 -0.994 1.00 63.54 N ATOM 2 CA SER A 1 0.890 -1.440 -1.444 1.00 42.11 C ATOM 3 C SER A 1 1.462 -2.745 -1.990 1.00 50.22 C ATOM 4 O SER A 1 1.058 -3.832 -1.579 1.00 21.54 O ATOM 5 CB SER A 1 1.761 -0.930 -0.295 1.00 4.15 C ATOM 6 OG SER A 1 1.795 -1.862 0.772 1.00 12.14 O ATOM 0 H1 SER A 1 -1.137 -1.212 -1.693 1.00 63.54 H new ATOM 0 H2 SER A 1 -0.684 -2.638 -0.890 1.00 63.54 H new ATOM 0 H3 SER A 1 -0.616 -1.149 -0.078 1.00 63.54 H new ATOM 0 HA SER A 1 0.888 -0.701 -2.245 1.00 42.11 H new ATOM 0 HB2 SER A 1 2.773 -0.748 -0.655 1.00 4.15 H new ATOM 0 HB3 SER A 1 1.374 0.024 0.063 1.00 4.15 H new ATOM 0 HG SER A 1 2.360 -1.513 1.493 1.00 12.14 H new ATOM 12 N ARG A 2 2.404 -2.627 -2.920 1.00 24.22 N ATOM 13 CA ARG A 2 3.032 -3.796 -3.524 1.00 74.41 C ATOM 14 C ARG A 2 4.520 -3.849 -3.190 1.00 55.10 C ATOM 15 O ARG A 2 5.367 -3.578 -4.041 1.00 31.22 O ATOM 16 CB ARG A 2 2.839 -3.778 -5.042 1.00 1.24 C ATOM 17 CG ARG A 2 3.247 -2.466 -5.691 1.00 41.42 C ATOM 18 CD ARG A 2 2.050 -1.551 -5.900 1.00 31.41 C ATOM 19 NE ARG A 2 1.463 -1.713 -7.227 1.00 75.01 N ATOM 20 CZ ARG A 2 0.419 -1.014 -7.659 1.00 33.01 C ATOM 21 NH1 ARG A 2 -0.149 -0.110 -6.872 1.00 73.35 N ATOM 22 NH2 ARG A 2 -0.059 -1.218 -8.880 1.00 63.20 N ATOM 0 H ARG A 2 2.749 -1.734 -3.272 1.00 24.22 H new ATOM 0 HA ARG A 2 2.554 -4.686 -3.114 1.00 74.41 H new ATOM 0 HB2 ARG A 2 3.419 -4.588 -5.483 1.00 1.24 H new ATOM 0 HB3 ARG A 2 1.791 -3.976 -5.269 1.00 1.24 H new ATOM 0 HG2 ARG A 2 3.985 -1.964 -5.066 1.00 41.42 H new ATOM 0 HG3 ARG A 2 3.725 -2.666 -6.650 1.00 41.42 H new ATOM 0 HD2 ARG A 2 1.296 -1.762 -5.142 1.00 31.41 H new ATOM 0 HD3 ARG A 2 2.358 -0.514 -5.764 1.00 31.41 H new ATOM 0 HE ARG A 2 1.877 -2.400 -7.857 1.00 75.01 H new ATOM 0 HH11 ARG A 2 0.216 0.050 -5.933 1.00 73.35 H new ATOM 0 HH12 ARG A 2 -0.950 0.425 -7.206 1.00 73.35 H new ATOM 0 HH21 ARG A 2 0.375 -1.912 -9.488 1.00 63.20 H new ATOM 0 HH22 ARG A 2 -0.861 -0.681 -9.210 1.00 63.20 H new ATOM 36 N SER A 3 4.829 -4.198 -1.946 1.00 24.44 N ATOM 37 CA SER A 3 6.215 -4.282 -1.498 1.00 35.25 C ATOM 38 C SER A 3 6.568 -5.709 -1.089 1.00 0.01 C ATOM 39 O SER A 3 7.478 -5.930 -0.291 1.00 24.34 O ATOM 40 CB SER A 3 6.452 -3.330 -0.324 1.00 15.12 C ATOM 41 OG SER A 3 5.655 -2.164 -0.444 1.00 70.11 O ATOM 0 H SER A 3 4.139 -4.427 -1.230 1.00 24.44 H new ATOM 0 HA SER A 3 6.858 -3.991 -2.329 1.00 35.25 H new ATOM 0 HB2 SER A 3 6.221 -3.838 0.612 1.00 15.12 H new ATOM 0 HB3 SER A 3 7.505 -3.052 -0.284 1.00 15.12 H new ATOM 0 HG SER A 3 5.823 -1.573 0.319 1.00 70.11 H new ATOM 47 N SER A 4 5.841 -6.674 -1.643 1.00 14.23 N ATOM 48 CA SER A 4 6.074 -8.080 -1.334 1.00 14.22 C ATOM 49 C SER A 4 6.993 -8.718 -2.370 1.00 62.42 C ATOM 50 O SER A 4 7.543 -9.798 -2.148 1.00 72.34 O ATOM 51 CB SER A 4 4.746 -8.838 -1.277 1.00 60.11 C ATOM 52 OG SER A 4 4.911 -10.111 -0.676 1.00 11.43 O ATOM 0 H SER A 4 5.086 -6.508 -2.308 1.00 14.23 H new ATOM 0 HA SER A 4 6.559 -8.137 -0.359 1.00 14.22 H new ATOM 0 HB2 SER A 4 4.016 -8.258 -0.712 1.00 60.11 H new ATOM 0 HB3 SER A 4 4.348 -8.957 -2.285 1.00 60.11 H new ATOM 0 HG SER A 4 4.048 -10.575 -0.650 1.00 11.43 H new ATOM 58 N LEU A 5 7.156 -8.044 -3.503 1.00 0.21 N ATOM 59 CA LEU A 5 8.009 -8.544 -4.575 1.00 41.24 C ATOM 60 C LEU A 5 9.132 -7.558 -4.883 1.00 13.02 C ATOM 61 O LEU A 5 10.294 -7.945 -5.010 1.00 15.11 O ATOM 62 CB LEU A 5 7.181 -8.800 -5.835 1.00 55.25 C ATOM 63 CG LEU A 5 6.313 -7.636 -6.317 1.00 5.14 C ATOM 64 CD1 LEU A 5 6.985 -6.912 -7.473 1.00 64.22 C ATOM 65 CD2 LEU A 5 4.934 -8.132 -6.725 1.00 12.44 C ATOM 0 H LEU A 5 6.708 -7.150 -3.703 1.00 0.21 H new ATOM 0 HA LEU A 5 8.455 -9.482 -4.243 1.00 41.24 H new ATOM 0 HB2 LEU A 5 7.860 -9.079 -6.641 1.00 55.25 H new ATOM 0 HB3 LEU A 5 6.534 -9.658 -5.652 1.00 55.25 H new ATOM 0 HG LEU A 5 6.194 -6.931 -5.494 1.00 5.14 H new ATOM 0 HD11 LEU A 5 6.353 -6.087 -7.802 1.00 64.22 H new ATOM 0 HD12 LEU A 5 7.949 -6.522 -7.147 1.00 64.22 H new ATOM 0 HD13 LEU A 5 7.135 -7.607 -8.299 1.00 64.22 H new ATOM 0 HD21 LEU A 5 4.331 -7.290 -7.065 1.00 12.44 H new ATOM 0 HD22 LEU A 5 5.032 -8.858 -7.532 1.00 12.44 H new ATOM 0 HD23 LEU A 5 4.449 -8.604 -5.870 1.00 12.44 H new ATOM 77 N ARG A 6 8.777 -6.283 -4.999 1.00 12.51 N ATOM 78 CA ARG A 6 9.754 -5.241 -5.290 1.00 45.12 C ATOM 79 C ARG A 6 10.576 -4.904 -4.049 1.00 50.02 C ATOM 80 O ARG A 6 11.510 -4.104 -4.109 1.00 70.40 O ATOM 81 CB ARG A 6 9.053 -3.984 -5.807 1.00 41.34 C ATOM 82 CG ARG A 6 9.000 -3.896 -7.324 1.00 21.11 C ATOM 83 CD ARG A 6 10.366 -3.577 -7.912 1.00 31.34 C ATOM 84 NE ARG A 6 10.299 -3.330 -9.349 1.00 51.33 N ATOM 85 CZ ARG A 6 11.239 -2.681 -10.028 1.00 15.42 C ATOM 86 NH1 ARG A 6 12.312 -2.217 -9.402 1.00 53.23 N ATOM 87 NH2 ARG A 6 11.106 -2.495 -11.335 1.00 10.21 N ATOM 0 H ARG A 6 7.820 -5.946 -4.896 1.00 12.51 H new ATOM 0 HA ARG A 6 10.428 -5.616 -6.061 1.00 45.12 H new ATOM 0 HB2 ARG A 6 8.037 -3.958 -5.414 1.00 41.34 H new ATOM 0 HB3 ARG A 6 9.568 -3.105 -5.418 1.00 41.34 H new ATOM 0 HG2 ARG A 6 8.639 -4.840 -7.732 1.00 21.11 H new ATOM 0 HG3 ARG A 6 8.287 -3.127 -7.620 1.00 21.11 H new ATOM 0 HD2 ARG A 6 10.780 -2.701 -7.413 1.00 31.34 H new ATOM 0 HD3 ARG A 6 11.047 -4.406 -7.718 1.00 31.34 H new ATOM 0 HE ARG A 6 9.486 -3.674 -9.860 1.00 51.33 H new ATOM 0 HH11 ARG A 6 12.417 -2.358 -8.397 1.00 53.23 H new ATOM 0 HH12 ARG A 6 13.032 -1.719 -9.925 1.00 53.23 H new ATOM 0 HH21 ARG A 6 10.282 -2.850 -11.819 1.00 10.21 H new ATOM 0 HH22 ARG A 6 11.828 -1.997 -11.855 1.00 10.21 H new ATOM 101 N SER A 7 10.221 -5.519 -2.926 1.00 33.03 N ATOM 102 CA SER A 7 10.922 -5.281 -1.669 1.00 72.24 C ATOM 103 C SER A 7 11.417 -6.592 -1.067 1.00 64.52 C ATOM 104 O SER A 7 12.214 -6.595 -0.129 1.00 30.25 O ATOM 105 CB SER A 7 10.004 -4.565 -0.676 1.00 62.43 C ATOM 106 OG SER A 7 10.600 -3.371 -0.201 1.00 24.14 O ATOM 0 H SER A 7 9.452 -6.186 -2.860 1.00 33.03 H new ATOM 0 HA SER A 7 11.785 -4.648 -1.877 1.00 72.24 H new ATOM 0 HB2 SER A 7 9.053 -4.334 -1.156 1.00 62.43 H new ATOM 0 HB3 SER A 7 9.786 -5.225 0.163 1.00 62.43 H new ATOM 0 HG SER A 7 9.993 -2.931 0.430 1.00 24.14 H new ATOM 112 N ARG A 8 10.940 -7.705 -1.614 1.00 72.45 N ATOM 113 CA ARG A 8 11.332 -9.024 -1.131 1.00 45.25 C ATOM 114 C ARG A 8 12.848 -9.193 -1.183 1.00 41.52 C ATOM 115 O ARG A 8 13.450 -9.767 -0.276 1.00 12.44 O ATOM 116 CB ARG A 8 10.658 -10.117 -1.963 1.00 3.31 C ATOM 117 CG ARG A 8 11.429 -11.426 -1.987 1.00 20.52 C ATOM 118 CD ARG A 8 12.390 -11.486 -3.164 1.00 3.24 C ATOM 119 NE ARG A 8 12.159 -12.660 -4.000 1.00 63.33 N ATOM 120 CZ ARG A 8 11.200 -12.733 -4.916 1.00 35.22 C ATOM 121 NH1 ARG A 8 10.386 -11.705 -5.111 1.00 50.25 N ATOM 122 NH2 ARG A 8 11.052 -13.837 -5.638 1.00 44.51 N ATOM 0 H ARG A 8 10.281 -7.720 -2.392 1.00 72.45 H new ATOM 0 HA ARG A 8 11.008 -9.115 -0.094 1.00 45.25 H new ATOM 0 HB2 ARG A 8 9.660 -10.300 -1.566 1.00 3.31 H new ATOM 0 HB3 ARG A 8 10.534 -9.759 -2.985 1.00 3.31 H new ATOM 0 HG2 ARG A 8 11.985 -11.539 -1.056 1.00 20.52 H new ATOM 0 HG3 ARG A 8 10.730 -12.260 -2.044 1.00 20.52 H new ATOM 0 HD2 ARG A 8 12.281 -10.585 -3.767 1.00 3.24 H new ATOM 0 HD3 ARG A 8 13.415 -11.500 -2.794 1.00 3.24 H new ATOM 0 HE ARG A 8 12.768 -13.469 -3.874 1.00 63.33 H new ATOM 0 HH11 ARG A 8 10.495 -10.856 -4.557 1.00 50.25 H new ATOM 0 HH12 ARG A 8 9.650 -11.763 -5.815 1.00 50.25 H new ATOM 0 HH21 ARG A 8 11.675 -14.631 -5.490 1.00 44.51 H new ATOM 0 HH22 ARG A 8 10.315 -13.892 -6.341 1.00 44.51 H new ATOM 136 N TRP A 9 13.458 -8.689 -2.250 1.00 72.43 N ATOM 137 CA TRP A 9 14.903 -8.785 -2.421 1.00 22.15 C ATOM 138 C TRP A 9 15.631 -7.933 -1.387 1.00 13.43 C ATOM 139 O TRP A 9 16.849 -8.022 -1.241 1.00 40.11 O ATOM 140 CB TRP A 9 15.301 -8.348 -3.831 1.00 63.13 C ATOM 141 CG TRP A 9 14.301 -8.736 -4.878 1.00 11.03 C ATOM 142 CD1 TRP A 9 13.315 -7.949 -5.401 1.00 10.23 C ATOM 143 CD2 TRP A 9 14.188 -10.007 -5.526 1.00 64.43 C ATOM 144 NE1 TRP A 9 12.596 -8.654 -6.335 1.00 63.44 N ATOM 145 CE2 TRP A 9 13.113 -9.919 -6.432 1.00 33.54 C ATOM 146 CE3 TRP A 9 14.893 -11.211 -5.432 1.00 54.30 C ATOM 147 CZ2 TRP A 9 12.726 -10.990 -7.234 1.00 44.42 C ATOM 148 CZ3 TRP A 9 14.508 -12.272 -6.229 1.00 53.11 C ATOM 149 CH2 TRP A 9 13.433 -12.156 -7.121 1.00 44.32 C ATOM 0 H TRP A 9 12.974 -8.210 -3.010 1.00 72.43 H new ATOM 0 HA TRP A 9 15.192 -9.826 -2.276 1.00 22.15 H new ATOM 0 HB2 TRP A 9 15.430 -7.266 -3.845 1.00 63.13 H new ATOM 0 HB3 TRP A 9 16.267 -8.787 -4.081 1.00 63.13 H new ATOM 0 HD1 TRP A 9 13.128 -6.923 -5.121 1.00 10.23 H new ATOM 0 HE1 TRP A 9 11.805 -8.294 -6.870 1.00 63.44 H new ATOM 0 HE3 TRP A 9 15.724 -11.310 -4.749 1.00 54.30 H new ATOM 0 HZ2 TRP A 9 11.897 -10.903 -7.921 1.00 44.42 H new ATOM 0 HZ3 TRP A 9 15.045 -13.207 -6.164 1.00 53.11 H new ATOM 0 HH2 TRP A 9 13.157 -13.004 -7.731 1.00 44.32 H new ATOM 160 N GLY A 10 14.875 -7.106 -0.670 1.00 42.30 N ATOM 161 CA GLY A 10 15.467 -6.249 0.341 1.00 35.34 C ATOM 162 C GLY A 10 16.030 -7.035 1.509 1.00 11.20 C ATOM 163 O GLY A 10 17.219 -6.941 1.812 1.00 23.45 O ATOM 0 H GLY A 10 13.864 -7.014 -0.771 1.00 42.30 H new ATOM 0 HA2 GLY A 10 16.262 -5.655 -0.110 1.00 35.34 H new ATOM 0 HA3 GLY A 10 14.715 -5.550 0.706 1.00 35.34 H new ATOM 167 N ARG A 11 15.174 -7.810 2.167 1.00 52.12 N ATOM 168 CA ARG A 11 15.593 -8.612 3.310 1.00 75.53 C ATOM 169 C ARG A 11 16.101 -9.978 2.858 1.00 71.42 C ATOM 170 O ARG A 11 17.063 -10.509 3.413 1.00 63.02 O ATOM 171 CB ARG A 11 14.431 -8.787 4.290 1.00 62.30 C ATOM 172 CG ARG A 11 14.863 -9.263 5.667 1.00 23.14 C ATOM 173 CD ARG A 11 13.781 -10.100 6.333 1.00 45.54 C ATOM 174 NE ARG A 11 13.790 -11.482 5.860 1.00 3.54 N ATOM 175 CZ ARG A 11 13.157 -12.473 6.477 1.00 0.13 C ATOM 176 NH1 ARG A 11 12.468 -12.236 7.585 1.00 72.21 N ATOM 177 NH2 ARG A 11 13.212 -13.704 5.986 1.00 21.30 N ATOM 0 H ARG A 11 14.186 -7.899 1.928 1.00 52.12 H new ATOM 0 HA ARG A 11 16.407 -8.088 3.811 1.00 75.53 H new ATOM 0 HB2 ARG A 11 13.906 -7.837 4.391 1.00 62.30 H new ATOM 0 HB3 ARG A 11 13.720 -9.501 3.874 1.00 62.30 H new ATOM 0 HG2 ARG A 11 15.777 -9.851 5.580 1.00 23.14 H new ATOM 0 HG3 ARG A 11 15.096 -8.402 6.294 1.00 23.14 H new ATOM 0 HD2 ARG A 11 13.925 -10.086 7.413 1.00 45.54 H new ATOM 0 HD3 ARG A 11 12.806 -9.655 6.135 1.00 45.54 H new ATOM 0 HE ARG A 11 14.311 -11.697 5.010 1.00 3.54 H new ATOM 0 HH11 ARG A 11 12.423 -11.291 7.965 1.00 72.21 H new ATOM 0 HH12 ARG A 11 11.983 -12.999 8.057 1.00 72.21 H new ATOM 0 HH21 ARG A 11 13.741 -13.890 5.134 1.00 21.30 H new ATOM 0 HH22 ARG A 11 12.726 -14.465 6.461 1.00 21.30 H new ATOM 191 N PHE A 12 15.447 -10.543 1.848 1.00 44.45 N ATOM 192 CA PHE A 12 15.832 -11.847 1.322 1.00 71.31 C ATOM 193 C PHE A 12 17.327 -11.892 1.018 1.00 75.40 C ATOM 194 O PHE A 12 18.011 -12.860 1.353 1.00 71.34 O ATOM 195 CB PHE A 12 15.033 -12.167 0.057 1.00 51.34 C ATOM 196 CG PHE A 12 15.300 -13.540 -0.491 1.00 4.52 C ATOM 197 CD1 PHE A 12 15.169 -14.659 0.315 1.00 15.10 C ATOM 198 CD2 PHE A 12 15.684 -13.711 -1.811 1.00 43.41 C ATOM 199 CE1 PHE A 12 15.414 -15.924 -0.186 1.00 14.24 C ATOM 200 CE2 PHE A 12 15.930 -14.973 -2.317 1.00 42.24 C ATOM 201 CZ PHE A 12 15.796 -16.081 -1.503 1.00 51.34 C ATOM 0 H PHE A 12 14.648 -10.118 1.378 1.00 44.45 H new ATOM 0 HA PHE A 12 15.611 -12.596 2.082 1.00 71.31 H new ATOM 0 HB2 PHE A 12 13.969 -12.073 0.275 1.00 51.34 H new ATOM 0 HB3 PHE A 12 15.268 -11.427 -0.708 1.00 51.34 H new ATOM 0 HD1 PHE A 12 14.872 -14.542 1.347 1.00 15.10 H new ATOM 0 HD2 PHE A 12 15.792 -12.848 -2.452 1.00 43.41 H new ATOM 0 HE1 PHE A 12 15.307 -16.788 0.452 1.00 14.24 H new ATOM 0 HE2 PHE A 12 16.227 -15.093 -3.348 1.00 42.24 H new ATOM 0 HZ PHE A 12 15.990 -17.068 -1.896 1.00 51.34 H new ATOM 211 N LEU A 13 17.827 -10.839 0.381 1.00 35.14 N ATOM 212 CA LEU A 13 19.240 -10.757 0.031 1.00 23.00 C ATOM 213 C LEU A 13 20.119 -10.976 1.258 1.00 1.44 C ATOM 214 O LEU A 13 21.205 -11.550 1.164 1.00 52.43 O ATOM 215 CB LEU A 13 19.552 -9.398 -0.598 1.00 50.01 C ATOM 216 CG LEU A 13 19.294 -9.279 -2.101 1.00 4.14 C ATOM 217 CD1 LEU A 13 20.578 -9.509 -2.882 1.00 65.32 C ATOM 218 CD2 LEU A 13 18.218 -10.263 -2.537 1.00 5.31 C ATOM 0 H LEU A 13 17.275 -10.030 0.096 1.00 35.14 H new ATOM 0 HA LEU A 13 19.456 -11.543 -0.692 1.00 23.00 H new ATOM 0 HB2 LEU A 13 18.960 -8.639 -0.087 1.00 50.01 H new ATOM 0 HB3 LEU A 13 20.600 -9.165 -0.410 1.00 50.01 H new ATOM 0 HG LEU A 13 18.941 -8.269 -2.311 1.00 4.14 H new ATOM 0 HD11 LEU A 13 20.375 -9.421 -3.949 1.00 65.32 H new ATOM 0 HD12 LEU A 13 21.319 -8.765 -2.590 1.00 65.32 H new ATOM 0 HD13 LEU A 13 20.961 -10.507 -2.667 1.00 65.32 H new ATOM 0 HD21 LEU A 13 18.048 -10.164 -3.609 1.00 5.31 H new ATOM 0 HD22 LEU A 13 18.542 -11.279 -2.313 1.00 5.31 H new ATOM 0 HD23 LEU A 13 17.293 -10.051 -2.001 1.00 5.31 H new ATOM 230 N LEU A 14 19.642 -10.517 2.410 1.00 3.52 N ATOM 231 CA LEU A 14 20.383 -10.664 3.658 1.00 4.31 C ATOM 232 C LEU A 14 20.651 -12.134 3.963 1.00 74.25 C ATOM 233 O LEU A 14 21.604 -12.468 4.665 1.00 62.50 O ATOM 234 CB LEU A 14 19.609 -10.025 4.812 1.00 2.43 C ATOM 235 CG LEU A 14 19.208 -8.561 4.623 1.00 62.33 C ATOM 236 CD1 LEU A 14 18.503 -8.036 5.863 1.00 33.14 C ATOM 237 CD2 LEU A 14 20.429 -7.711 4.301 1.00 73.21 C ATOM 0 H LEU A 14 18.746 -10.040 2.506 1.00 3.52 H new ATOM 0 HA LEU A 14 21.340 -10.155 3.545 1.00 4.31 H new ATOM 0 HB2 LEU A 14 18.705 -10.609 4.984 1.00 2.43 H new ATOM 0 HB3 LEU A 14 20.214 -10.101 5.715 1.00 2.43 H new ATOM 0 HG LEU A 14 18.515 -8.500 3.784 1.00 62.33 H new ATOM 0 HD11 LEU A 14 18.225 -6.993 5.710 1.00 33.14 H new ATOM 0 HD12 LEU A 14 17.606 -8.627 6.049 1.00 33.14 H new ATOM 0 HD13 LEU A 14 19.171 -8.111 6.721 1.00 33.14 H new ATOM 0 HD21 LEU A 14 20.125 -6.673 4.170 1.00 73.21 H new ATOM 0 HD22 LEU A 14 21.146 -7.779 5.120 1.00 73.21 H new ATOM 0 HD23 LEU A 14 20.892 -8.072 3.383 1.00 73.21 H new ATOM 249 N GLN A 15 19.804 -13.007 3.427 1.00 35.43 N ATOM 250 CA GLN A 15 19.950 -14.442 3.641 1.00 31.40 C ATOM 251 C GLN A 15 20.949 -15.040 2.656 1.00 71.30 C ATOM 252 O GLN A 15 21.285 -16.222 2.738 1.00 51.10 O ATOM 253 CB GLN A 15 18.596 -15.141 3.500 1.00 4.03 C ATOM 254 CG GLN A 15 17.467 -14.432 4.230 1.00 50.10 C ATOM 255 CD GLN A 15 17.648 -14.442 5.735 1.00 14.01 C ATOM 256 OE1 GLN A 15 17.602 -13.397 6.384 1.00 11.34 O ATOM 257 NE2 GLN A 15 17.854 -15.626 6.299 1.00 61.31 N ATOM 0 H GLN A 15 19.010 -12.746 2.842 1.00 35.43 H new ATOM 0 HA GLN A 15 20.327 -14.596 4.652 1.00 31.40 H new ATOM 0 HB2 GLN A 15 18.343 -15.216 2.442 1.00 4.03 H new ATOM 0 HB3 GLN A 15 18.681 -16.159 3.880 1.00 4.03 H new ATOM 0 HG2 GLN A 15 17.406 -13.401 3.882 1.00 50.10 H new ATOM 0 HG3 GLN A 15 16.520 -14.910 3.979 1.00 50.10 H new ATOM 0 HE21 GLN A 15 17.885 -16.467 5.723 1.00 61.31 H new ATOM 0 HE22 GLN A 15 17.982 -15.695 7.309 1.00 61.31 H new ATOM 266 N ARG A 16 21.420 -14.217 1.725 1.00 12.11 N ATOM 267 CA ARG A 16 22.379 -14.665 0.723 1.00 23.11 C ATOM 268 C ARG A 16 23.656 -13.832 0.782 1.00 24.25 C ATOM 269 O ARG A 16 24.675 -14.196 0.196 1.00 31.21 O ATOM 270 CB ARG A 16 21.766 -14.579 -0.676 1.00 10.13 C ATOM 271 CG ARG A 16 20.247 -14.538 -0.673 1.00 74.11 C ATOM 272 CD ARG A 16 19.675 -14.977 -2.012 1.00 43.23 C ATOM 273 NE ARG A 16 19.838 -16.411 -2.233 1.00 72.33 N ATOM 274 CZ ARG A 16 19.749 -16.986 -3.428 1.00 13.42 C ATOM 275 NH1 ARG A 16 19.500 -16.251 -4.503 1.00 62.13 N ATOM 276 NH2 ARG A 16 19.909 -18.297 -3.548 1.00 72.32 N ATOM 0 H ARG A 16 21.153 -13.236 1.644 1.00 12.11 H new ATOM 0 HA ARG A 16 22.632 -15.703 0.938 1.00 23.11 H new ATOM 0 HB2 ARG A 16 22.144 -13.687 -1.175 1.00 10.13 H new ATOM 0 HB3 ARG A 16 22.097 -15.437 -1.262 1.00 10.13 H new ATOM 0 HG2 ARG A 16 19.866 -15.186 0.117 1.00 74.11 H new ATOM 0 HG3 ARG A 16 19.910 -13.527 -0.446 1.00 74.11 H new ATOM 0 HD2 ARG A 16 18.616 -14.722 -2.055 1.00 43.23 H new ATOM 0 HD3 ARG A 16 20.168 -14.428 -2.814 1.00 43.23 H new ATOM 0 HE ARG A 16 20.031 -17.004 -1.426 1.00 72.33 H new ATOM 0 HH11 ARG A 16 19.376 -15.242 -4.414 1.00 62.13 H new ATOM 0 HH12 ARG A 16 19.432 -16.694 -5.419 1.00 62.13 H new ATOM 0 HH21 ARG A 16 20.101 -18.865 -2.723 1.00 72.32 H new ATOM 0 HH22 ARG A 16 19.840 -18.737 -4.466 1.00 72.32 H new ATOM 290 N GLY A 17 23.594 -12.711 1.495 1.00 75.30 N ATOM 291 CA GLY A 17 24.751 -11.844 1.617 1.00 34.12 C ATOM 292 C GLY A 17 25.082 -11.520 3.060 1.00 3.23 C ATOM 293 O GLY A 17 26.178 -11.048 3.361 1.00 5.44 O ATOM 0 H GLY A 17 22.763 -12.388 1.990 1.00 75.30 H new ATOM 0 HA2 GLY A 17 25.611 -12.323 1.149 1.00 34.12 H new ATOM 0 HA3 GLY A 17 24.566 -10.918 1.073 1.00 34.12 H new ATOM 297 N SER A 18 24.132 -11.772 3.955 1.00 4.12 N ATOM 298 CA SER A 18 24.327 -11.498 5.374 1.00 21.43 C ATOM 299 C SER A 18 24.253 -12.785 6.191 1.00 74.13 C ATOM 300 O SER A 18 24.656 -12.819 7.353 1.00 33.43 O ATOM 301 CB SER A 18 23.277 -10.503 5.872 1.00 21.44 C ATOM 302 OG SER A 18 23.832 -9.608 6.820 1.00 43.54 O ATOM 0 H SER A 18 23.220 -12.165 3.723 1.00 4.12 H new ATOM 0 HA SER A 18 25.318 -11.063 5.502 1.00 21.43 H new ATOM 0 HB2 SER A 18 22.875 -9.941 5.029 1.00 21.44 H new ATOM 0 HB3 SER A 18 22.444 -11.043 6.322 1.00 21.44 H new ATOM 0 HG SER A 18 23.141 -8.981 7.122 1.00 43.54 H new ATOM 308 N TRP A 19 23.734 -13.840 5.573 1.00 24.52 N ATOM 309 CA TRP A 19 23.606 -15.130 6.242 1.00 65.40 C ATOM 310 C TRP A 19 23.957 -16.272 5.294 1.00 33.11 C ATOM 311 O TRP A 19 23.133 -16.692 4.480 1.00 45.10 O ATOM 312 CB TRP A 19 22.185 -15.312 6.776 1.00 73.30 C ATOM 313 CG TRP A 19 22.029 -16.519 7.652 1.00 51.34 C ATOM 314 CD1 TRP A 19 21.890 -17.815 7.244 1.00 0.31 C ATOM 315 CD2 TRP A 19 21.994 -16.540 9.083 1.00 63.02 C ATOM 316 NE1 TRP A 19 21.771 -18.641 8.336 1.00 40.41 N ATOM 317 CE2 TRP A 19 21.833 -17.883 9.476 1.00 71.25 C ATOM 318 CE3 TRP A 19 22.086 -15.556 10.071 1.00 41.04 C ATOM 319 CZ2 TRP A 19 21.760 -18.264 10.813 1.00 43.32 C ATOM 320 CZ3 TRP A 19 22.014 -15.935 11.397 1.00 35.34 C ATOM 321 CH2 TRP A 19 21.853 -17.279 11.759 1.00 32.50 C ATOM 0 H TRP A 19 23.395 -13.828 4.611 1.00 24.52 H new ATOM 0 HA TRP A 19 24.305 -15.149 7.078 1.00 65.40 H new ATOM 0 HB2 TRP A 19 21.900 -14.424 7.340 1.00 73.30 H new ATOM 0 HB3 TRP A 19 21.496 -15.391 5.935 1.00 73.30 H new ATOM 0 HD1 TRP A 19 21.876 -18.142 6.215 1.00 0.31 H new ATOM 0 HE1 TRP A 19 21.655 -19.654 8.303 1.00 40.41 H new ATOM 0 HE3 TRP A 19 22.211 -14.517 9.802 1.00 41.04 H new ATOM 0 HZ2 TRP A 19 21.635 -19.299 11.094 1.00 43.32 H new ATOM 0 HZ3 TRP A 19 22.083 -15.182 12.168 1.00 35.34 H new ATOM 0 HH2 TRP A 19 21.801 -17.543 12.805 1.00 32.50 H new ATOM 332 N THR A 20 25.184 -16.772 5.404 1.00 33.03 N ATOM 333 CA THR A 20 25.643 -17.865 4.556 1.00 13.22 C ATOM 334 C THR A 20 25.805 -19.152 5.357 1.00 14.42 C ATOM 335 O THR A 20 26.910 -19.673 5.496 1.00 3.35 O ATOM 336 CB THR A 20 26.983 -17.524 3.877 1.00 33.12 C ATOM 337 OG1 THR A 20 27.482 -18.669 3.177 1.00 61.00 O ATOM 338 CG2 THR A 20 28.007 -17.064 4.903 1.00 45.22 C ATOM 0 H THR A 20 25.878 -16.437 6.072 1.00 33.03 H new ATOM 0 HA THR A 20 24.882 -18.011 3.789 1.00 13.22 H new ATOM 0 HB THR A 20 26.811 -16.713 3.170 1.00 33.12 H new ATOM 0 HG1 THR A 20 27.667 -19.388 3.816 1.00 61.00 H new ATOM 0 HG21 THR A 20 28.945 -16.829 4.400 1.00 45.22 H new ATOM 0 HG22 THR A 20 27.636 -16.175 5.414 1.00 45.22 H new ATOM 0 HG23 THR A 20 28.174 -17.858 5.631 1.00 45.22 H new ATOM 346 N GLY A 21 24.694 -19.661 5.882 1.00 11.40 N ATOM 347 CA GLY A 21 24.735 -20.883 6.662 1.00 31.44 C ATOM 348 C GLY A 21 25.096 -22.094 5.825 1.00 51.04 C ATOM 349 O GLY A 21 25.550 -21.975 4.686 1.00 14.13 O ATOM 0 H GLY A 21 23.767 -19.248 5.781 1.00 11.40 H new ATOM 0 HA2 GLY A 21 25.461 -20.772 7.467 1.00 31.44 H new ATOM 0 HA3 GLY A 21 23.764 -21.045 7.129 1.00 31.44 H new ATOM 353 N PRO A 22 24.895 -23.293 6.392 1.00 1.53 N ATOM 354 CA PRO A 22 25.197 -24.553 5.708 1.00 61.21 C ATOM 355 C PRO A 22 24.240 -24.830 4.554 1.00 73.21 C ATOM 356 O PRO A 22 24.424 -25.783 3.797 1.00 23.40 O ATOM 357 CB PRO A 22 25.027 -25.604 6.808 1.00 13.21 C ATOM 358 CG PRO A 22 24.079 -24.987 7.778 1.00 53.34 C ATOM 359 CD PRO A 22 24.357 -23.509 7.746 1.00 62.31 C ATOM 0 HA PRO A 22 26.190 -24.544 5.258 1.00 61.21 H new ATOM 0 HB2 PRO A 22 24.631 -26.537 6.406 1.00 13.21 H new ATOM 0 HB3 PRO A 22 25.980 -25.840 7.281 1.00 13.21 H new ATOM 0 HG2 PRO A 22 23.046 -25.196 7.500 1.00 53.34 H new ATOM 0 HG3 PRO A 22 24.228 -25.390 8.780 1.00 53.34 H new ATOM 0 HD2 PRO A 22 23.452 -22.926 7.917 1.00 62.31 H new ATOM 0 HD3 PRO A 22 25.073 -23.218 8.514 1.00 62.31 H new ATOM 367 N ARG A 23 23.217 -23.991 4.425 1.00 22.11 N ATOM 368 CA ARG A 23 22.230 -24.147 3.363 1.00 3.43 C ATOM 369 C ARG A 23 21.863 -22.794 2.760 1.00 65.14 C ATOM 370 O ARG A 23 21.120 -22.017 3.359 1.00 13.32 O ATOM 371 CB ARG A 23 20.974 -24.834 3.902 1.00 64.21 C ATOM 372 CG ARG A 23 20.326 -25.783 2.907 1.00 34.15 C ATOM 373 CD ARG A 23 19.233 -26.614 3.562 1.00 71.12 C ATOM 374 NE ARG A 23 19.779 -27.611 4.479 1.00 74.11 N ATOM 375 CZ ARG A 23 19.037 -28.517 5.106 1.00 74.34 C ATOM 376 NH1 ARG A 23 17.725 -28.552 4.915 1.00 40.14 N ATOM 377 NH2 ARG A 23 19.606 -29.392 5.925 1.00 45.40 N ATOM 0 H ARG A 23 23.050 -23.197 5.043 1.00 22.11 H new ATOM 0 HA ARG A 23 22.669 -24.768 2.582 1.00 3.43 H new ATOM 0 HB2 ARG A 23 21.232 -25.388 4.805 1.00 64.21 H new ATOM 0 HB3 ARG A 23 20.249 -24.073 4.191 1.00 64.21 H new ATOM 0 HG2 ARG A 23 19.904 -25.212 2.079 1.00 34.15 H new ATOM 0 HG3 ARG A 23 21.084 -26.443 2.485 1.00 34.15 H new ATOM 0 HD2 ARG A 23 18.553 -25.956 4.104 1.00 71.12 H new ATOM 0 HD3 ARG A 23 18.646 -27.113 2.791 1.00 71.12 H new ATOM 0 HE ARG A 23 20.785 -27.612 4.647 1.00 74.11 H new ATOM 0 HH11 ARG A 23 17.283 -27.882 4.285 1.00 40.14 H new ATOM 0 HH12 ARG A 23 17.158 -29.249 5.398 1.00 40.14 H new ATOM 0 HH21 ARG A 23 20.615 -29.370 6.074 1.00 45.40 H new ATOM 0 HH22 ARG A 23 19.035 -30.087 6.406 1.00 45.40 H new ATOM 391 N CYS A 24 22.390 -22.520 1.571 1.00 20.23 N ATOM 392 CA CYS A 24 22.119 -21.261 0.887 1.00 42.02 C ATOM 393 C CYS A 24 22.288 -21.415 -0.621 1.00 41.52 C ATOM 394 O CYS A 24 23.336 -21.850 -1.097 1.00 41.31 O ATOM 395 CB CYS A 24 23.049 -20.164 1.407 1.00 14.52 C ATOM 396 SG CYS A 24 22.578 -18.494 0.897 1.00 73.01 S ATOM 0 H CYS A 24 23.007 -23.153 1.061 1.00 20.23 H new ATOM 0 HA CYS A 24 21.086 -20.979 1.092 1.00 42.02 H new ATOM 0 HB2 CYS A 24 23.071 -20.207 2.496 1.00 14.52 H new ATOM 0 HB3 CYS A 24 24.062 -20.366 1.059 1.00 14.52 H new ATOM 0 HG CYS A 24 22.083 -17.853 1.914 1.00 73.01 H new TER 402 CYS A 24