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+ 168:sc= -0.0546 (180deg=-0.257) USER MOD Single : A 1 SER OG : rot -52:sc= 0.121 USER MOD Single : A 3 SER OG : rot 180:sc=-0.00696 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 X(o=0,f=0) USER MOD Single : A 18 SER OG : rot -120:sc= -1.61 USER MOD Single : A 20 THR OG1 : rot -60:sc= 0.855 USER MOD Single : A 24 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 0.730 -5.403 -3.325 1.00 23.25 N ATOM 2 CA SER A 1 1.503 -5.024 -4.502 1.00 22.25 C ATOM 3 C SER A 1 2.281 -3.736 -4.249 1.00 54.12 C ATOM 4 O SER A 1 2.576 -2.984 -5.178 1.00 61.23 O ATOM 5 CB SER A 1 0.580 -4.848 -5.709 1.00 22.11 C ATOM 6 OG SER A 1 1.309 -4.916 -6.922 1.00 42.42 O ATOM 0 H1 SER A 1 0.058 -6.156 -3.578 1.00 23.25 H new ATOM 0 H2 SER A 1 1.373 -5.748 -2.584 1.00 23.25 H new ATOM 0 H3 SER A 1 0.207 -4.576 -2.972 1.00 23.25 H new ATOM 0 HA SER A 1 2.215 -5.822 -4.712 1.00 22.25 H new ATOM 0 HB2 SER A 1 -0.188 -5.621 -5.699 1.00 22.11 H new ATOM 0 HB3 SER A 1 0.068 -3.888 -5.642 1.00 22.11 H new ATOM 0 HG SER A 1 2.066 -4.294 -6.884 1.00 42.42 H new ATOM 12 N ARG A 2 2.609 -3.488 -2.985 1.00 74.13 N ATOM 13 CA ARG A 2 3.350 -2.291 -2.609 1.00 44.32 C ATOM 14 C ARG A 2 4.711 -2.656 -2.024 1.00 3.14 C ATOM 15 O ARG A 2 4.823 -2.976 -0.840 1.00 44.32 O ATOM 16 CB ARG A 2 2.552 -1.467 -1.597 1.00 30.31 C ATOM 17 CG ARG A 2 1.939 -2.300 -0.483 1.00 10.23 C ATOM 18 CD ARG A 2 1.716 -1.472 0.773 1.00 11.12 C ATOM 19 NE ARG A 2 0.402 -0.835 0.782 1.00 10.53 N ATOM 20 CZ ARG A 2 0.103 0.222 1.530 1.00 33.33 C ATOM 21 NH1 ARG A 2 1.019 0.756 2.325 1.00 4.50 N ATOM 22 NH2 ARG A 2 -1.116 0.746 1.484 1.00 65.53 N ATOM 0 H ARG A 2 2.373 -4.101 -2.204 1.00 74.13 H new ATOM 0 HA ARG A 2 3.508 -1.695 -3.508 1.00 44.32 H new ATOM 0 HB2 ARG A 2 3.206 -0.713 -1.158 1.00 30.31 H new ATOM 0 HB3 ARG A 2 1.758 -0.934 -2.120 1.00 30.31 H new ATOM 0 HG2 ARG A 2 0.989 -2.717 -0.819 1.00 10.23 H new ATOM 0 HG3 ARG A 2 2.593 -3.141 -0.254 1.00 10.23 H new ATOM 0 HD2 ARG A 2 1.815 -2.111 1.651 1.00 11.12 H new ATOM 0 HD3 ARG A 2 2.490 -0.708 0.846 1.00 11.12 H new ATOM 0 HE ARG A 2 -0.326 -1.222 0.182 1.00 10.53 H new ATOM 0 HH11 ARG A 2 1.956 0.356 2.364 1.00 4.50 H new ATOM 0 HH12 ARG A 2 0.787 1.567 2.898 1.00 4.50 H new ATOM 0 HH21 ARG A 2 -1.824 0.337 0.874 1.00 65.53 H new ATOM 0 HH22 ARG A 2 -1.344 1.557 2.059 1.00 65.53 H new ATOM 36 N SER A 3 5.743 -2.606 -2.861 1.00 34.33 N ATOM 37 CA SER A 3 7.095 -2.936 -2.427 1.00 44.14 C ATOM 38 C SER A 3 7.163 -4.366 -1.900 1.00 4.25 C ATOM 39 O SER A 3 8.033 -4.702 -1.096 1.00 1.32 O ATOM 40 CB SER A 3 7.560 -1.958 -1.346 1.00 33.40 C ATOM 41 OG SER A 3 6.968 -0.683 -1.524 1.00 3.14 O ATOM 0 H SER A 3 5.668 -2.340 -3.843 1.00 34.33 H new ATOM 0 HA SER A 3 7.757 -2.854 -3.289 1.00 44.14 H new ATOM 0 HB2 SER A 3 7.301 -2.349 -0.362 1.00 33.40 H new ATOM 0 HB3 SER A 3 8.646 -1.866 -1.377 1.00 33.40 H new ATOM 0 HG SER A 3 7.279 -0.077 -0.820 1.00 3.14 H new ATOM 47 N SER A 4 6.239 -5.204 -2.358 1.00 10.32 N ATOM 48 CA SER A 4 6.190 -6.597 -1.930 1.00 4.22 C ATOM 49 C SER A 4 6.915 -7.497 -2.926 1.00 5.31 C ATOM 50 O SER A 4 7.233 -8.648 -2.624 1.00 13.02 O ATOM 51 CB SER A 4 4.739 -7.054 -1.775 1.00 32.45 C ATOM 52 OG SER A 4 4.065 -6.287 -0.792 1.00 74.22 O ATOM 0 H SER A 4 5.514 -4.942 -3.026 1.00 10.32 H new ATOM 0 HA SER A 4 6.692 -6.673 -0.966 1.00 4.22 H new ATOM 0 HB2 SER A 4 4.222 -6.962 -2.730 1.00 32.45 H new ATOM 0 HB3 SER A 4 4.714 -8.108 -1.499 1.00 32.45 H new ATOM 0 HG SER A 4 3.139 -6.598 -0.713 1.00 74.22 H new ATOM 58 N LEU A 5 7.175 -6.964 -4.115 1.00 13.12 N ATOM 59 CA LEU A 5 7.863 -7.718 -5.157 1.00 54.54 C ATOM 60 C LEU A 5 9.157 -7.022 -5.568 1.00 75.22 C ATOM 61 O LEU A 5 10.207 -7.655 -5.670 1.00 65.15 O ATOM 62 CB LEU A 5 6.953 -7.888 -6.375 1.00 70.14 C ATOM 63 CG LEU A 5 6.058 -6.696 -6.717 1.00 32.33 C ATOM 64 CD1 LEU A 5 6.138 -6.377 -8.201 1.00 52.43 C ATOM 65 CD2 LEU A 5 4.619 -6.975 -6.306 1.00 3.11 C ATOM 0 H LEU A 5 6.920 -6.013 -4.381 1.00 13.12 H new ATOM 0 HA LEU A 5 8.112 -8.701 -4.757 1.00 54.54 H new ATOM 0 HB2 LEU A 5 7.577 -8.109 -7.241 1.00 70.14 H new ATOM 0 HB3 LEU A 5 6.318 -8.758 -6.210 1.00 70.14 H new ATOM 0 HG LEU A 5 6.412 -5.828 -6.161 1.00 32.33 H new ATOM 0 HD11 LEU A 5 5.495 -5.526 -8.425 1.00 52.43 H new ATOM 0 HD12 LEU A 5 7.167 -6.134 -8.466 1.00 52.43 H new ATOM 0 HD13 LEU A 5 5.810 -7.242 -8.777 1.00 52.43 H new ATOM 0 HD21 LEU A 5 3.996 -6.116 -6.557 1.00 3.11 H new ATOM 0 HD22 LEU A 5 4.254 -7.855 -6.835 1.00 3.11 H new ATOM 0 HD23 LEU A 5 4.576 -7.153 -5.232 1.00 3.11 H new ATOM 77 N ARG A 6 9.073 -5.716 -5.800 1.00 75.33 N ATOM 78 CA ARG A 6 10.237 -4.935 -6.199 1.00 11.32 C ATOM 79 C ARG A 6 11.146 -4.665 -5.003 1.00 72.12 C ATOM 80 O ARG A 6 12.221 -4.084 -5.147 1.00 2.52 O ATOM 81 CB ARG A 6 9.798 -3.611 -6.828 1.00 62.22 C ATOM 82 CG ARG A 6 10.737 -3.112 -7.914 1.00 64.32 C ATOM 83 CD ARG A 6 10.005 -2.252 -8.932 1.00 1.53 C ATOM 84 NE ARG A 6 10.686 -2.233 -10.224 1.00 34.12 N ATOM 85 CZ ARG A 6 10.715 -3.270 -11.054 1.00 14.40 C ATOM 86 NH1 ARG A 6 10.104 -4.401 -10.729 1.00 1.20 N ATOM 87 NH2 ARG A 6 11.355 -3.176 -12.212 1.00 53.45 N ATOM 0 H ARG A 6 8.211 -5.177 -5.718 1.00 75.33 H new ATOM 0 HA ARG A 6 10.796 -5.512 -6.936 1.00 11.32 H new ATOM 0 HB2 ARG A 6 8.800 -3.732 -7.250 1.00 62.22 H new ATOM 0 HB3 ARG A 6 9.724 -2.854 -6.047 1.00 62.22 H new ATOM 0 HG2 ARG A 6 11.544 -2.535 -7.462 1.00 64.32 H new ATOM 0 HG3 ARG A 6 11.197 -3.962 -8.418 1.00 64.32 H new ATOM 0 HD2 ARG A 6 8.991 -2.629 -9.063 1.00 1.53 H new ATOM 0 HD3 ARG A 6 9.920 -1.234 -8.552 1.00 1.53 H new ATOM 0 HE ARG A 6 11.165 -1.377 -10.504 1.00 34.12 H new ATOM 0 HH11 ARG A 6 9.610 -4.477 -9.840 1.00 1.20 H new ATOM 0 HH12 ARG A 6 10.128 -5.195 -11.368 1.00 1.20 H new ATOM 0 HH21 ARG A 6 11.825 -2.307 -12.466 1.00 53.45 H new ATOM 0 HH22 ARG A 6 11.377 -3.973 -12.849 1.00 53.45 H new ATOM 101 N SER A 7 10.706 -5.091 -3.824 1.00 34.43 N ATOM 102 CA SER A 7 11.477 -4.892 -2.602 1.00 60.33 C ATOM 103 C SER A 7 11.703 -6.217 -1.881 1.00 21.35 C ATOM 104 O SER A 7 12.485 -6.295 -0.933 1.00 1.11 O ATOM 105 CB SER A 7 10.759 -3.909 -1.675 1.00 64.52 C ATOM 106 OG SER A 7 11.656 -2.934 -1.174 1.00 4.23 O ATOM 0 H SER A 7 9.819 -5.576 -3.689 1.00 34.43 H new ATOM 0 HA SER A 7 12.447 -4.478 -2.877 1.00 60.33 H new ATOM 0 HB2 SER A 7 9.949 -3.419 -2.216 1.00 64.52 H new ATOM 0 HB3 SER A 7 10.306 -4.451 -0.845 1.00 64.52 H new ATOM 0 HG SER A 7 11.173 -2.317 -0.586 1.00 4.23 H new ATOM 112 N ARG A 8 11.012 -7.257 -2.336 1.00 65.41 N ATOM 113 CA ARG A 8 11.136 -8.579 -1.734 1.00 20.40 C ATOM 114 C ARG A 8 12.585 -9.058 -1.765 1.00 12.54 C ATOM 115 O ARG A 8 13.042 -9.741 -0.849 1.00 63.41 O ATOM 116 CB ARG A 8 10.241 -9.582 -2.465 1.00 44.13 C ATOM 117 CG ARG A 8 10.719 -11.020 -2.351 1.00 74.51 C ATOM 118 CD ARG A 8 11.563 -11.424 -3.550 1.00 34.22 C ATOM 119 NE ARG A 8 12.263 -12.686 -3.326 1.00 5.32 N ATOM 120 CZ ARG A 8 11.696 -13.878 -3.473 1.00 3.20 C ATOM 121 NH1 ARG A 8 10.426 -13.970 -3.843 1.00 24.33 N ATOM 122 NH2 ARG A 8 12.400 -14.981 -3.251 1.00 12.33 N ATOM 0 H ARG A 8 10.361 -7.210 -3.119 1.00 65.41 H new ATOM 0 HA ARG A 8 10.817 -8.508 -0.694 1.00 20.40 H new ATOM 0 HB2 ARG A 8 9.229 -9.512 -2.066 1.00 44.13 H new ATOM 0 HB3 ARG A 8 10.188 -9.308 -3.519 1.00 44.13 H new ATOM 0 HG2 ARG A 8 11.302 -11.139 -1.438 1.00 74.51 H new ATOM 0 HG3 ARG A 8 9.859 -11.685 -2.269 1.00 74.51 H new ATOM 0 HD2 ARG A 8 10.925 -11.515 -4.429 1.00 34.22 H new ATOM 0 HD3 ARG A 8 12.289 -10.640 -3.763 1.00 34.22 H new ATOM 0 HE ARG A 8 13.242 -12.650 -3.041 1.00 5.32 H new ATOM 0 HH11 ARG A 8 9.882 -13.124 -4.015 1.00 24.33 H new ATOM 0 HH12 ARG A 8 9.993 -14.887 -3.955 1.00 24.33 H new ATOM 0 HH21 ARG A 8 13.377 -14.914 -2.967 1.00 12.33 H new ATOM 0 HH22 ARG A 8 11.964 -15.896 -3.364 1.00 12.33 H new ATOM 136 N TRP A 9 13.300 -8.693 -2.823 1.00 31.52 N ATOM 137 CA TRP A 9 14.697 -9.086 -2.973 1.00 14.12 C ATOM 138 C TRP A 9 15.594 -8.270 -2.049 1.00 14.42 C ATOM 139 O TRP A 9 16.798 -8.506 -1.970 1.00 4.21 O ATOM 140 CB TRP A 9 15.144 -8.910 -4.425 1.00 1.32 C ATOM 141 CG TRP A 9 14.051 -9.165 -5.418 1.00 65.43 C ATOM 142 CD1 TRP A 9 13.253 -8.233 -6.017 1.00 3.21 C ATOM 143 CD2 TRP A 9 13.636 -10.438 -5.927 1.00 1.33 C ATOM 144 NE1 TRP A 9 12.367 -8.849 -6.867 1.00 13.21 N ATOM 145 CE2 TRP A 9 12.582 -10.201 -6.830 1.00 74.13 C ATOM 146 CE3 TRP A 9 14.053 -11.753 -5.708 1.00 64.34 C ATOM 147 CZ2 TRP A 9 11.940 -11.232 -7.512 1.00 24.02 C ATOM 148 CZ3 TRP A 9 13.416 -12.775 -6.385 1.00 73.44 C ATOM 149 CH2 TRP A 9 12.369 -12.510 -7.279 1.00 23.42 C ATOM 0 H TRP A 9 12.936 -8.126 -3.589 1.00 31.52 H new ATOM 0 HA TRP A 9 14.785 -10.137 -2.698 1.00 14.12 H new ATOM 0 HB2 TRP A 9 15.520 -7.896 -4.562 1.00 1.32 H new ATOM 0 HB3 TRP A 9 15.974 -9.587 -4.627 1.00 1.32 H new ATOM 0 HD1 TRP A 9 13.310 -7.168 -5.847 1.00 3.21 H new ATOM 0 HE1 TRP A 9 11.663 -8.376 -7.434 1.00 13.21 H new ATOM 0 HE3 TRP A 9 14.859 -11.967 -5.022 1.00 64.34 H new ATOM 0 HZ2 TRP A 9 11.133 -11.030 -8.200 1.00 24.02 H new ATOM 0 HZ3 TRP A 9 13.730 -13.796 -6.223 1.00 73.44 H new ATOM 0 HH2 TRP A 9 11.892 -13.331 -7.794 1.00 23.42 H new ATOM 160 N GLY A 10 14.998 -7.308 -1.350 1.00 51.44 N ATOM 161 CA GLY A 10 15.759 -6.471 -0.441 1.00 21.21 C ATOM 162 C GLY A 10 16.175 -7.210 0.816 1.00 71.14 C ATOM 163 O GLY A 10 17.360 -7.274 1.143 1.00 50.22 O ATOM 0 H GLY A 10 14.002 -7.094 -1.397 1.00 51.44 H new ATOM 0 HA2 GLY A 10 16.648 -6.100 -0.952 1.00 21.21 H new ATOM 0 HA3 GLY A 10 15.162 -5.601 -0.167 1.00 21.21 H new ATOM 167 N ARG A 11 15.198 -7.768 1.523 1.00 72.54 N ATOM 168 CA ARG A 11 15.468 -8.504 2.752 1.00 44.10 C ATOM 169 C ARG A 11 15.744 -9.975 2.456 1.00 73.31 C ATOM 170 O ARG A 11 16.495 -10.634 3.175 1.00 34.25 O ATOM 171 CB ARG A 11 14.288 -8.379 3.717 1.00 54.05 C ATOM 172 CG ARG A 11 14.639 -8.718 5.156 1.00 75.10 C ATOM 173 CD ARG A 11 13.440 -9.282 5.903 1.00 23.24 C ATOM 174 NE ARG A 11 13.291 -10.720 5.693 1.00 4.24 N ATOM 175 CZ ARG A 11 12.290 -11.436 6.193 1.00 42.41 C ATOM 176 NH1 ARG A 11 11.354 -10.850 6.927 1.00 22.33 N ATOM 177 NH2 ARG A 11 12.223 -12.740 5.958 1.00 45.23 N ATOM 0 H ARG A 11 14.212 -7.724 1.266 1.00 72.54 H new ATOM 0 HA ARG A 11 16.355 -8.072 3.216 1.00 44.10 H new ATOM 0 HB2 ARG A 11 13.903 -7.360 3.676 1.00 54.05 H new ATOM 0 HB3 ARG A 11 13.485 -9.037 3.383 1.00 54.05 H new ATOM 0 HG2 ARG A 11 15.453 -9.443 5.172 1.00 75.10 H new ATOM 0 HG3 ARG A 11 14.998 -7.823 5.665 1.00 75.10 H new ATOM 0 HD2 ARG A 11 13.549 -9.081 6.969 1.00 23.24 H new ATOM 0 HD3 ARG A 11 12.535 -8.772 5.574 1.00 23.24 H new ATOM 0 HE ARG A 11 13.994 -11.201 5.132 1.00 4.24 H new ATOM 0 HH11 ARG A 11 11.402 -9.847 7.109 1.00 22.33 H new ATOM 0 HH12 ARG A 11 10.586 -11.402 7.310 1.00 22.33 H new ATOM 0 HH21 ARG A 11 12.941 -13.194 5.393 1.00 45.23 H new ATOM 0 HH22 ARG A 11 11.454 -13.289 6.343 1.00 45.23 H new ATOM 191 N PHE A 12 15.130 -10.484 1.393 1.00 64.34 N ATOM 192 CA PHE A 12 15.308 -11.878 1.002 1.00 31.10 C ATOM 193 C PHE A 12 16.764 -12.162 0.647 1.00 44.03 C ATOM 194 O PHE A 12 17.342 -13.155 1.091 1.00 74.42 O ATOM 195 CB PHE A 12 14.406 -12.215 -0.187 1.00 70.41 C ATOM 196 CG PHE A 12 14.377 -13.680 -0.521 1.00 14.43 C ATOM 197 CD1 PHE A 12 15.394 -14.255 -1.264 1.00 42.24 C ATOM 198 CD2 PHE A 12 13.331 -14.481 -0.091 1.00 11.31 C ATOM 199 CE1 PHE A 12 15.370 -15.602 -1.573 1.00 5.01 C ATOM 200 CE2 PHE A 12 13.302 -15.828 -0.396 1.00 31.31 C ATOM 201 CZ PHE A 12 14.322 -16.389 -1.139 1.00 23.52 C ATOM 0 H PHE A 12 14.505 -9.952 0.787 1.00 64.34 H new ATOM 0 HA PHE A 12 15.031 -12.505 1.849 1.00 31.10 H new ATOM 0 HB2 PHE A 12 13.392 -11.880 0.030 1.00 70.41 H new ATOM 0 HB3 PHE A 12 14.746 -11.658 -1.060 1.00 70.41 H new ATOM 0 HD1 PHE A 12 16.216 -13.644 -1.606 1.00 42.24 H new ATOM 0 HD2 PHE A 12 12.530 -14.047 0.489 1.00 11.31 H new ATOM 0 HE1 PHE A 12 16.170 -16.038 -2.153 1.00 5.01 H new ATOM 0 HE2 PHE A 12 12.482 -16.442 -0.054 1.00 31.31 H new ATOM 0 HZ PHE A 12 14.300 -17.442 -1.380 1.00 23.52 H new ATOM 211 N LEU A 13 17.353 -11.283 -0.157 1.00 71.32 N ATOM 212 CA LEU A 13 18.742 -11.438 -0.574 1.00 24.42 C ATOM 213 C LEU A 13 19.660 -11.591 0.635 1.00 13.53 C ATOM 214 O LEU A 13 20.616 -12.367 0.609 1.00 12.30 O ATOM 215 CB LEU A 13 19.181 -10.237 -1.413 1.00 51.00 C ATOM 216 CG LEU A 13 18.840 -10.298 -2.902 1.00 74.03 C ATOM 217 CD1 LEU A 13 20.020 -10.832 -3.699 1.00 32.21 C ATOM 218 CD2 LEU A 13 17.606 -11.159 -3.132 1.00 14.52 C ATOM 0 H LEU A 13 16.890 -10.456 -0.533 1.00 71.32 H new ATOM 0 HA LEU A 13 18.815 -12.342 -1.179 1.00 24.42 H new ATOM 0 HB2 LEU A 13 18.726 -9.340 -0.993 1.00 51.00 H new ATOM 0 HB3 LEU A 13 20.260 -10.124 -1.312 1.00 51.00 H new ATOM 0 HG LEU A 13 18.623 -9.287 -3.247 1.00 74.03 H new ATOM 0 HD11 LEU A 13 19.758 -10.868 -4.756 1.00 32.21 H new ATOM 0 HD12 LEU A 13 20.880 -10.176 -3.560 1.00 32.21 H new ATOM 0 HD13 LEU A 13 20.269 -11.835 -3.352 1.00 32.21 H new ATOM 0 HD21 LEU A 13 17.378 -11.191 -4.197 1.00 14.52 H new ATOM 0 HD22 LEU A 13 17.795 -12.170 -2.771 1.00 14.52 H new ATOM 0 HD23 LEU A 13 16.760 -10.733 -2.593 1.00 14.52 H new ATOM 230 N LEU A 14 19.361 -10.847 1.695 1.00 45.32 N ATOM 231 CA LEU A 14 20.158 -10.900 2.916 1.00 71.22 C ATOM 232 C LEU A 14 20.179 -12.313 3.491 1.00 52.12 C ATOM 233 O LEU A 14 21.073 -12.667 4.259 1.00 15.54 O ATOM 234 CB LEU A 14 19.603 -9.923 3.954 1.00 74.14 C ATOM 235 CG LEU A 14 20.179 -8.507 3.918 1.00 20.32 C ATOM 236 CD1 LEU A 14 19.787 -7.803 2.629 1.00 74.24 C ATOM 237 CD2 LEU A 14 19.710 -7.710 5.127 1.00 64.40 C ATOM 0 H LEU A 14 18.573 -10.200 1.733 1.00 45.32 H new ATOM 0 HA LEU A 14 21.180 -10.613 2.667 1.00 71.22 H new ATOM 0 HB2 LEU A 14 18.523 -9.858 3.821 1.00 74.14 H new ATOM 0 HB3 LEU A 14 19.778 -10.340 4.946 1.00 74.14 H new ATOM 0 HG LEU A 14 21.266 -8.577 3.953 1.00 20.32 H new ATOM 0 HD11 LEU A 14 20.206 -6.797 2.622 1.00 74.24 H new ATOM 0 HD12 LEU A 14 20.173 -8.363 1.777 1.00 74.24 H new ATOM 0 HD13 LEU A 14 18.701 -7.744 2.563 1.00 74.24 H new ATOM 0 HD21 LEU A 14 20.129 -6.705 5.085 1.00 64.40 H new ATOM 0 HD22 LEU A 14 18.622 -7.650 5.123 1.00 64.40 H new ATOM 0 HD23 LEU A 14 20.043 -8.204 6.040 1.00 64.40 H new ATOM 249 N GLN A 15 19.190 -13.115 3.111 1.00 32.51 N ATOM 250 CA GLN A 15 19.096 -14.490 3.588 1.00 23.13 C ATOM 251 C GLN A 15 19.999 -15.411 2.775 1.00 62.44 C ATOM 252 O GLN A 15 20.201 -16.572 3.131 1.00 21.24 O ATOM 253 CB GLN A 15 17.649 -14.980 3.515 1.00 22.25 C ATOM 254 CG GLN A 15 16.641 -13.985 4.066 1.00 2.53 C ATOM 255 CD GLN A 15 16.821 -13.733 5.551 1.00 74.15 C ATOM 256 OE1 GLN A 15 17.481 -12.775 5.954 1.00 32.33 O ATOM 257 NE2 GLN A 15 16.232 -14.594 6.372 1.00 20.05 N ATOM 0 H GLN A 15 18.443 -12.837 2.475 1.00 32.51 H new ATOM 0 HA GLN A 15 19.427 -14.511 4.626 1.00 23.13 H new ATOM 0 HB2 GLN A 15 17.400 -15.199 2.477 1.00 22.25 H new ATOM 0 HB3 GLN A 15 17.563 -15.916 4.068 1.00 22.25 H new ATOM 0 HG2 GLN A 15 16.735 -13.042 3.527 1.00 2.53 H new ATOM 0 HG3 GLN A 15 15.633 -14.357 3.884 1.00 2.53 H new ATOM 0 HE21 GLN A 15 15.695 -15.374 5.993 1.00 20.05 H new ATOM 0 HE22 GLN A 15 16.317 -14.476 7.382 1.00 20.05 H new ATOM 266 N ARG A 16 20.539 -14.886 1.680 1.00 63.44 N ATOM 267 CA ARG A 16 21.419 -15.662 0.814 1.00 24.54 C ATOM 268 C ARG A 16 22.806 -15.030 0.742 1.00 23.30 C ATOM 269 O ARG A 16 23.773 -15.674 0.337 1.00 70.51 O ATOM 270 CB ARG A 16 20.823 -15.771 -0.590 1.00 72.01 C ATOM 271 CG ARG A 16 20.826 -14.458 -1.356 1.00 74.32 C ATOM 272 CD ARG A 16 20.668 -14.686 -2.852 1.00 1.55 C ATOM 273 NE ARG A 16 21.589 -13.862 -3.630 1.00 51.23 N ATOM 274 CZ ARG A 16 22.896 -14.086 -3.699 1.00 44.33 C ATOM 275 NH1 ARG A 16 23.434 -15.103 -3.040 1.00 11.31 N ATOM 276 NH2 ARG A 16 23.669 -13.292 -4.429 1.00 41.34 N ATOM 0 H ARG A 16 20.383 -13.926 1.371 1.00 63.44 H new ATOM 0 HA ARG A 16 21.515 -16.661 1.238 1.00 24.54 H new ATOM 0 HB2 ARG A 16 21.384 -16.514 -1.157 1.00 72.01 H new ATOM 0 HB3 ARG A 16 19.798 -16.135 -0.513 1.00 72.01 H new ATOM 0 HG2 ARG A 16 20.016 -13.823 -0.996 1.00 74.32 H new ATOM 0 HG3 ARG A 16 21.758 -13.926 -1.164 1.00 74.32 H new ATOM 0 HD2 ARG A 16 20.842 -15.738 -3.079 1.00 1.55 H new ATOM 0 HD3 ARG A 16 19.643 -14.462 -3.147 1.00 1.55 H new ATOM 0 HE ARG A 16 21.207 -13.071 -4.149 1.00 51.23 H new ATOM 0 HH11 ARG A 16 22.844 -15.716 -2.478 1.00 11.31 H new ATOM 0 HH12 ARG A 16 24.438 -15.272 -3.095 1.00 11.31 H new ATOM 0 HH21 ARG A 16 23.259 -12.509 -4.938 1.00 41.34 H new ATOM 0 HH22 ARG A 16 24.673 -13.465 -4.481 1.00 41.34 H new ATOM 290 N GLY A 17 22.895 -13.764 1.138 1.00 44.15 N ATOM 291 CA GLY A 17 24.167 -13.066 1.109 1.00 3.31 C ATOM 292 C GLY A 17 24.616 -12.622 2.487 1.00 10.13 C ATOM 293 O GLY A 17 25.791 -12.324 2.699 1.00 65.11 O ATOM 0 H GLY A 17 22.109 -13.210 1.478 1.00 44.15 H new ATOM 0 HA2 GLY A 17 24.926 -13.718 0.675 1.00 3.31 H new ATOM 0 HA3 GLY A 17 24.085 -12.195 0.459 1.00 3.31 H new ATOM 297 N SER A 18 23.677 -12.576 3.427 1.00 3.13 N ATOM 298 CA SER A 18 23.981 -12.160 4.791 1.00 3.24 C ATOM 299 C SER A 18 23.690 -13.284 5.780 1.00 33.43 C ATOM 300 O SER A 18 24.119 -13.239 6.933 1.00 1.30 O ATOM 301 CB SER A 18 23.169 -10.917 5.161 1.00 61.10 C ATOM 302 OG SER A 18 22.935 -10.104 4.024 1.00 35.40 O ATOM 0 H SER A 18 22.700 -12.822 3.269 1.00 3.13 H new ATOM 0 HA SER A 18 25.043 -11.920 4.843 1.00 3.24 H new ATOM 0 HB2 SER A 18 22.217 -11.218 5.599 1.00 61.10 H new ATOM 0 HB3 SER A 18 23.702 -10.343 5.919 1.00 61.10 H new ATOM 0 HG SER A 18 23.324 -9.217 4.171 1.00 35.40 H new ATOM 308 N TRP A 19 22.957 -14.292 5.321 1.00 62.35 N ATOM 309 CA TRP A 19 22.607 -15.430 6.164 1.00 44.40 C ATOM 310 C TRP A 19 23.175 -16.725 5.594 1.00 3.22 C ATOM 311 O TRP A 19 22.491 -17.451 4.872 1.00 13.42 O ATOM 312 CB TRP A 19 21.088 -15.541 6.301 1.00 61.11 C ATOM 313 CG TRP A 19 20.656 -16.575 7.295 1.00 34.55 C ATOM 314 CD1 TRP A 19 20.500 -17.914 7.071 1.00 1.42 C ATOM 315 CD2 TRP A 19 20.321 -16.356 8.670 1.00 4.42 C ATOM 316 NE1 TRP A 19 20.089 -18.539 8.224 1.00 42.23 N ATOM 317 CE2 TRP A 19 19.973 -17.605 9.219 1.00 21.23 C ATOM 318 CE3 TRP A 19 20.284 -15.225 9.491 1.00 24.42 C ATOM 319 CZ2 TRP A 19 19.592 -17.753 10.550 1.00 3.13 C ATOM 320 CZ3 TRP A 19 19.906 -15.374 10.812 1.00 40.30 C ATOM 321 CH2 TRP A 19 19.565 -16.630 11.331 1.00 12.43 C ATOM 0 H TRP A 19 22.593 -14.345 4.370 1.00 62.35 H new ATOM 0 HA TRP A 19 23.043 -15.268 7.150 1.00 44.40 H new ATOM 0 HB2 TRP A 19 20.685 -14.572 6.597 1.00 61.11 H new ATOM 0 HB3 TRP A 19 20.659 -15.781 5.328 1.00 61.11 H new ATOM 0 HD1 TRP A 19 20.674 -18.408 6.127 1.00 1.42 H new ATOM 0 HE1 TRP A 19 19.901 -19.537 8.323 1.00 42.23 H new ATOM 0 HE3 TRP A 19 20.546 -14.253 9.100 1.00 24.42 H new ATOM 0 HZ2 TRP A 19 19.327 -18.720 10.952 1.00 3.13 H new ATOM 0 HZ3 TRP A 19 19.873 -14.507 11.455 1.00 40.30 H new ATOM 0 HH2 TRP A 19 19.275 -16.713 12.368 1.00 12.43 H new ATOM 332 N THR A 20 24.431 -17.011 5.923 1.00 3.41 N ATOM 333 CA THR A 20 25.091 -18.218 5.443 1.00 22.22 C ATOM 334 C THR A 20 25.044 -19.324 6.491 1.00 20.13 C ATOM 335 O THR A 20 26.065 -19.928 6.817 1.00 70.54 O ATOM 336 CB THR A 20 26.560 -17.945 5.068 1.00 52.42 C ATOM 337 OG1 THR A 20 27.182 -19.151 4.613 1.00 62.31 O ATOM 338 CG2 THR A 20 27.328 -17.389 6.258 1.00 70.24 C ATOM 0 H THR A 20 25.011 -16.422 6.520 1.00 3.41 H new ATOM 0 HA THR A 20 24.550 -18.540 4.553 1.00 22.22 H new ATOM 0 HB THR A 20 26.576 -17.205 4.268 1.00 52.42 H new ATOM 0 HG1 THR A 20 27.155 -19.822 5.326 1.00 62.31 H new ATOM 0 HG21 THR A 20 28.363 -17.204 5.969 1.00 70.24 H new ATOM 0 HG22 THR A 20 26.869 -16.455 6.583 1.00 70.24 H new ATOM 0 HG23 THR A 20 27.303 -18.109 7.076 1.00 70.24 H new ATOM 346 N GLY A 21 23.851 -19.585 7.017 1.00 53.21 N ATOM 347 CA GLY A 21 23.693 -20.619 8.023 1.00 41.22 C ATOM 348 C GLY A 21 24.249 -21.955 7.572 1.00 34.35 C ATOM 349 O GLY A 21 24.714 -22.109 6.443 1.00 24.43 O ATOM 0 H GLY A 21 22.991 -19.099 6.764 1.00 53.21 H new ATOM 0 HA2 GLY A 21 24.196 -20.310 8.939 1.00 41.22 H new ATOM 0 HA3 GLY A 21 22.635 -20.731 8.262 1.00 41.22 H new ATOM 353 N PRO A 22 24.205 -22.951 8.470 1.00 73.43 N ATOM 354 CA PRO A 22 24.705 -24.299 8.181 1.00 14.05 C ATOM 355 C PRO A 22 23.832 -25.038 7.173 1.00 54.42 C ATOM 356 O PRO A 22 23.019 -25.885 7.544 1.00 51.31 O ATOM 357 CB PRO A 22 24.654 -24.995 9.544 1.00 74.12 C ATOM 358 CG PRO A 22 23.598 -24.267 10.302 1.00 4.42 C ATOM 359 CD PRO A 22 23.663 -22.839 9.834 1.00 3.04 C ATOM 0 HA PRO A 22 25.699 -24.278 7.734 1.00 14.05 H new ATOM 0 HB2 PRO A 22 24.409 -26.052 9.440 1.00 74.12 H new ATOM 0 HB3 PRO A 22 25.616 -24.939 10.053 1.00 74.12 H new ATOM 0 HG2 PRO A 22 22.614 -24.696 10.111 1.00 4.42 H new ATOM 0 HG3 PRO A 22 23.772 -24.334 11.376 1.00 4.42 H new ATOM 0 HD2 PRO A 22 22.679 -22.370 9.838 1.00 3.04 H new ATOM 0 HD3 PRO A 22 24.307 -22.235 10.474 1.00 3.04 H new ATOM 367 N ARG A 23 24.005 -24.712 5.896 1.00 2.51 N ATOM 368 CA ARG A 23 23.232 -25.344 4.834 1.00 21.11 C ATOM 369 C ARG A 23 23.339 -26.864 4.915 1.00 24.00 C ATOM 370 O ARG A 23 22.335 -27.572 4.831 1.00 23.45 O ATOM 371 CB ARG A 23 23.715 -24.860 3.465 1.00 33.25 C ATOM 372 CG ARG A 23 22.894 -25.399 2.305 1.00 63.01 C ATOM 373 CD ARG A 23 23.140 -24.604 1.032 1.00 3.13 C ATOM 374 NE ARG A 23 22.137 -24.884 0.009 1.00 35.21 N ATOM 375 CZ ARG A 23 21.947 -24.123 -1.062 1.00 52.55 C ATOM 376 NH1 ARG A 23 22.689 -23.040 -1.250 1.00 61.03 N ATOM 377 NH2 ARG A 23 21.013 -24.443 -1.949 1.00 64.42 N ATOM 0 H ARG A 23 24.674 -24.014 5.572 1.00 2.51 H new ATOM 0 HA ARG A 23 22.187 -25.063 4.963 1.00 21.11 H new ATOM 0 HB2 ARG A 23 23.687 -23.771 3.444 1.00 33.25 H new ATOM 0 HB3 ARG A 23 24.756 -25.155 3.331 1.00 33.25 H new ATOM 0 HG2 ARG A 23 23.145 -26.446 2.136 1.00 63.01 H new ATOM 0 HG3 ARG A 23 21.835 -25.362 2.559 1.00 63.01 H new ATOM 0 HD2 ARG A 23 23.134 -23.539 1.263 1.00 3.13 H new ATOM 0 HD3 ARG A 23 24.130 -24.840 0.643 1.00 3.13 H new ATOM 0 HE ARG A 23 21.550 -25.710 0.123 1.00 35.21 H new ATOM 0 HH11 ARG A 23 23.408 -22.790 -0.571 1.00 61.03 H new ATOM 0 HH12 ARG A 23 22.541 -22.457 -2.074 1.00 61.03 H new ATOM 0 HH21 ARG A 23 20.440 -25.275 -1.808 1.00 64.42 H new ATOM 0 HH22 ARG A 23 20.868 -23.857 -2.771 1.00 64.42 H new ATOM 391 N CYS A 24 24.562 -27.358 5.077 1.00 12.34 N ATOM 392 CA CYS A 24 24.801 -28.794 5.168 1.00 14.22 C ATOM 393 C CYS A 24 25.006 -29.220 6.618 1.00 35.32 C ATOM 394 O CYS A 24 25.843 -28.663 7.327 1.00 40.02 O ATOM 395 CB CYS A 24 26.021 -29.183 4.332 1.00 14.11 C ATOM 396 SG CYS A 24 25.792 -28.974 2.551 1.00 52.23 S ATOM 0 H CYS A 24 25.403 -26.785 5.148 1.00 12.34 H new ATOM 0 HA CYS A 24 23.923 -29.309 4.778 1.00 14.22 H new ATOM 0 HB2 CYS A 24 26.873 -28.583 4.651 1.00 14.11 H new ATOM 0 HB3 CYS A 24 26.271 -30.224 4.536 1.00 14.11 H new ATOM 0 HG CYS A 24 26.878 -29.326 1.930 1.00 52.23 H new TER 402 CYS A 24