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+ 179:sc= 0 (180deg=-0.00217) USER MOD Single : A 1 SER OG : rot 61:sc= 0.368 USER MOD Single : A 3 SER OG : rot 67:sc= 0.384 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 16:sc= 0.504! USER MOD Single : A 15 GLN : amide:sc= -1.04 K(o=-1,f=-0.28) USER MOD Single : A 18 SER OG : rot -150:sc= -0.103 USER MOD Single : A 20 THR OG1 : rot -48:sc= 0.855 USER MOD Single : A 24 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 2.498 1.342 -4.792 1.00 64.40 N ATOM 2 CA SER A 1 2.888 1.118 -3.405 1.00 31.03 C ATOM 3 C SER A 1 3.012 -0.374 -3.109 1.00 50.40 C ATOM 4 O SER A 1 2.478 -0.867 -2.116 1.00 20.15 O ATOM 5 CB SER A 1 1.869 1.754 -2.458 1.00 14.22 C ATOM 6 OG SER A 1 0.627 1.073 -2.513 1.00 10.41 O ATOM 0 H1 SER A 1 2.403 2.363 -4.965 1.00 64.40 H new ATOM 0 H2 SER A 1 3.224 0.949 -5.425 1.00 64.40 H new ATOM 0 H3 SER A 1 1.588 0.874 -4.977 1.00 64.40 H new ATOM 0 HA SER A 1 3.861 1.584 -3.247 1.00 31.03 H new ATOM 0 HB2 SER A 1 2.254 1.734 -1.438 1.00 14.22 H new ATOM 0 HB3 SER A 1 1.725 2.801 -2.724 1.00 14.22 H new ATOM 0 HG SER A 1 0.753 0.140 -2.240 1.00 10.41 H new ATOM 12 N ARG A 2 3.720 -1.086 -3.979 1.00 43.01 N ATOM 13 CA ARG A 2 3.914 -2.521 -3.813 1.00 62.40 C ATOM 14 C ARG A 2 5.308 -2.823 -3.271 1.00 3.41 C ATOM 15 O ARG A 2 6.252 -3.027 -4.035 1.00 14.30 O ATOM 16 CB ARG A 2 3.707 -3.243 -5.146 1.00 33.12 C ATOM 17 CG ARG A 2 2.280 -3.720 -5.364 1.00 62.34 C ATOM 18 CD ARG A 2 2.241 -5.002 -6.181 1.00 73.32 C ATOM 19 NE ARG A 2 1.073 -5.819 -5.861 1.00 62.34 N ATOM 20 CZ ARG A 2 0.714 -6.893 -6.557 1.00 4.30 C ATOM 21 NH1 ARG A 2 1.429 -7.277 -7.606 1.00 2.54 N ATOM 22 NH2 ARG A 2 -0.361 -7.585 -6.204 1.00 12.34 N ATOM 0 H ARG A 2 4.169 -0.693 -4.806 1.00 43.01 H new ATOM 0 HA ARG A 2 3.178 -2.880 -3.094 1.00 62.40 H new ATOM 0 HB2 ARG A 2 3.986 -2.573 -5.960 1.00 33.12 H new ATOM 0 HB3 ARG A 2 4.379 -4.100 -5.194 1.00 33.12 H new ATOM 0 HG2 ARG A 2 1.799 -3.887 -4.400 1.00 62.34 H new ATOM 0 HG3 ARG A 2 1.710 -2.944 -5.875 1.00 62.34 H new ATOM 0 HD2 ARG A 2 2.231 -4.755 -7.243 1.00 73.32 H new ATOM 0 HD3 ARG A 2 3.148 -5.578 -5.996 1.00 73.32 H new ATOM 0 HE ARG A 2 0.502 -5.551 -5.060 1.00 62.34 H new ATOM 0 HH11 ARG A 2 2.257 -6.748 -7.880 1.00 2.54 H new ATOM 0 HH12 ARG A 2 1.151 -8.102 -8.138 1.00 2.54 H new ATOM 0 HH21 ARG A 2 -0.913 -7.293 -5.398 1.00 12.34 H new ATOM 0 HH22 ARG A 2 -0.635 -8.409 -6.739 1.00 12.34 H new ATOM 36 N SER A 3 5.430 -2.848 -1.948 1.00 4.14 N ATOM 37 CA SER A 3 6.710 -3.120 -1.303 1.00 12.30 C ATOM 38 C SER A 3 6.813 -4.587 -0.897 1.00 14.44 C ATOM 39 O SER A 3 7.514 -4.931 0.055 1.00 52.12 O ATOM 40 CB SER A 3 6.886 -2.225 -0.075 1.00 4.23 C ATOM 41 OG SER A 3 6.274 -2.799 1.067 1.00 54.12 O ATOM 0 H SER A 3 4.659 -2.683 -1.301 1.00 4.14 H new ATOM 0 HA SER A 3 7.503 -2.903 -2.019 1.00 12.30 H new ATOM 0 HB2 SER A 3 7.948 -2.070 0.117 1.00 4.23 H new ATOM 0 HB3 SER A 3 6.451 -1.245 -0.270 1.00 4.23 H new ATOM 0 HG SER A 3 6.749 -3.619 1.315 1.00 54.12 H new ATOM 47 N SER A 4 6.108 -5.447 -1.625 1.00 1.30 N ATOM 48 CA SER A 4 6.116 -6.877 -1.339 1.00 50.41 C ATOM 49 C SER A 4 6.942 -7.633 -2.375 1.00 20.11 C ATOM 50 O SER A 4 7.307 -8.791 -2.169 1.00 63.44 O ATOM 51 CB SER A 4 4.686 -7.421 -1.314 1.00 24.03 C ATOM 52 OG SER A 4 3.926 -6.809 -0.287 1.00 12.13 O ATOM 0 H SER A 4 5.524 -5.179 -2.417 1.00 1.30 H new ATOM 0 HA SER A 4 6.571 -7.025 -0.359 1.00 50.41 H new ATOM 0 HB2 SER A 4 4.209 -7.244 -2.278 1.00 24.03 H new ATOM 0 HB3 SER A 4 4.707 -8.500 -1.162 1.00 24.03 H new ATOM 0 HG SER A 4 3.016 -7.172 -0.293 1.00 12.13 H new ATOM 58 N LEU A 5 7.233 -6.970 -3.489 1.00 22.33 N ATOM 59 CA LEU A 5 8.016 -7.579 -4.559 1.00 5.45 C ATOM 60 C LEU A 5 9.266 -6.756 -4.854 1.00 42.41 C ATOM 61 O LEU A 5 10.371 -7.293 -4.933 1.00 1.12 O ATOM 62 CB LEU A 5 7.169 -7.713 -5.825 1.00 0.21 C ATOM 63 CG LEU A 5 5.800 -8.370 -5.650 1.00 34.04 C ATOM 64 CD1 LEU A 5 4.966 -8.212 -6.912 1.00 22.21 C ATOM 65 CD2 LEU A 5 5.956 -9.841 -5.292 1.00 13.21 C ATOM 0 H LEU A 5 6.939 -6.011 -3.675 1.00 22.33 H new ATOM 0 HA LEU A 5 8.325 -8.571 -4.230 1.00 5.45 H new ATOM 0 HB2 LEU A 5 7.021 -6.719 -6.246 1.00 0.21 H new ATOM 0 HB3 LEU A 5 7.735 -8.289 -6.557 1.00 0.21 H new ATOM 0 HG LEU A 5 5.281 -7.871 -4.832 1.00 34.04 H new ATOM 0 HD11 LEU A 5 3.995 -8.686 -6.768 1.00 22.21 H new ATOM 0 HD12 LEU A 5 4.825 -7.152 -7.124 1.00 22.21 H new ATOM 0 HD13 LEU A 5 5.480 -8.684 -7.749 1.00 22.21 H new ATOM 0 HD21 LEU A 5 4.971 -10.292 -5.171 1.00 13.21 H new ATOM 0 HD22 LEU A 5 6.495 -10.354 -6.088 1.00 13.21 H new ATOM 0 HD23 LEU A 5 6.513 -9.931 -4.360 1.00 13.21 H new ATOM 77 N ARG A 6 9.084 -5.449 -5.015 1.00 33.04 N ATOM 78 CA ARG A 6 10.197 -4.552 -5.300 1.00 54.52 C ATOM 79 C ARG A 6 11.025 -4.295 -4.044 1.00 74.54 C ATOM 80 O ARG A 6 12.058 -3.628 -4.095 1.00 73.13 O ATOM 81 CB ARG A 6 9.679 -3.226 -5.862 1.00 63.00 C ATOM 82 CG ARG A 6 10.429 -2.754 -7.097 1.00 3.22 C ATOM 83 CD ARG A 6 9.631 -3.010 -8.365 1.00 52.34 C ATOM 84 NE ARG A 6 9.977 -4.287 -8.982 1.00 24.41 N ATOM 85 CZ ARG A 6 11.111 -4.502 -9.641 1.00 34.12 C ATOM 86 NH1 ARG A 6 12.002 -3.529 -9.768 1.00 22.04 N ATOM 87 NH2 ARG A 6 11.354 -5.693 -10.174 1.00 42.51 N ATOM 0 H ARG A 6 8.176 -4.988 -4.953 1.00 33.04 H new ATOM 0 HA ARG A 6 10.835 -5.030 -6.043 1.00 54.52 H new ATOM 0 HB2 ARG A 6 8.622 -3.333 -6.108 1.00 63.00 H new ATOM 0 HB3 ARG A 6 9.751 -2.461 -5.089 1.00 63.00 H new ATOM 0 HG2 ARG A 6 10.643 -1.689 -7.009 1.00 3.22 H new ATOM 0 HG3 ARG A 6 11.388 -3.267 -7.160 1.00 3.22 H new ATOM 0 HD2 ARG A 6 8.566 -2.997 -8.132 1.00 52.34 H new ATOM 0 HD3 ARG A 6 9.812 -2.204 -9.076 1.00 52.34 H new ATOM 0 HE ARG A 6 9.312 -5.056 -8.903 1.00 24.41 H new ATOM 0 HH11 ARG A 6 11.818 -2.613 -9.359 1.00 22.04 H new ATOM 0 HH12 ARG A 6 12.872 -3.697 -10.274 1.00 22.04 H new ATOM 0 HH21 ARG A 6 10.670 -6.444 -10.078 1.00 42.51 H new ATOM 0 HH22 ARG A 6 12.224 -5.857 -10.680 1.00 42.51 H new ATOM 101 N SER A 7 10.563 -4.830 -2.918 1.00 62.23 N ATOM 102 CA SER A 7 11.258 -4.656 -1.648 1.00 65.04 C ATOM 103 C SER A 7 11.554 -6.006 -1.001 1.00 41.34 C ATOM 104 O SER A 7 12.297 -6.088 -0.023 1.00 13.01 O ATOM 105 CB SER A 7 10.423 -3.795 -0.699 1.00 41.23 C ATOM 106 OG SER A 7 10.702 -4.110 0.654 1.00 52.21 O ATOM 0 H SER A 7 9.711 -5.387 -2.860 1.00 62.23 H new ATOM 0 HA SER A 7 12.204 -4.152 -1.846 1.00 65.04 H new ATOM 0 HB2 SER A 7 10.632 -2.741 -0.881 1.00 41.23 H new ATOM 0 HB3 SER A 7 9.363 -3.949 -0.900 1.00 41.23 H new ATOM 0 HG SER A 7 11.539 -4.616 0.706 1.00 52.21 H new ATOM 112 N ARG A 8 10.967 -7.062 -1.555 1.00 42.45 N ATOM 113 CA ARG A 8 11.166 -8.408 -1.033 1.00 12.03 C ATOM 114 C ARG A 8 12.647 -8.772 -1.018 1.00 65.52 C ATOM 115 O ARG A 8 13.115 -9.474 -0.121 1.00 43.12 O ATOM 116 CB ARG A 8 10.388 -9.424 -1.871 1.00 50.45 C ATOM 117 CG ARG A 8 10.970 -10.827 -1.823 1.00 44.23 C ATOM 118 CD ARG A 8 11.890 -11.089 -3.006 1.00 2.05 C ATOM 119 NE ARG A 8 12.674 -12.308 -2.829 1.00 24.31 N ATOM 120 CZ ARG A 8 12.201 -13.527 -3.064 1.00 42.04 C ATOM 121 NH1 ARG A 8 10.954 -13.688 -3.484 1.00 51.32 N ATOM 122 NH2 ARG A 8 12.976 -14.588 -2.880 1.00 64.04 N ATOM 0 H ARG A 8 10.350 -7.011 -2.365 1.00 42.45 H new ATOM 0 HA ARG A 8 10.794 -8.432 -0.009 1.00 12.03 H new ATOM 0 HB2 ARG A 8 9.356 -9.456 -1.522 1.00 50.45 H new ATOM 0 HB3 ARG A 8 10.364 -9.085 -2.907 1.00 50.45 H new ATOM 0 HG2 ARG A 8 11.523 -10.961 -0.894 1.00 44.23 H new ATOM 0 HG3 ARG A 8 10.161 -11.558 -1.821 1.00 44.23 H new ATOM 0 HD2 ARG A 8 11.296 -11.169 -3.917 1.00 2.05 H new ATOM 0 HD3 ARG A 8 12.562 -10.241 -3.137 1.00 2.05 H new ATOM 0 HE ARG A 8 13.638 -12.219 -2.507 1.00 24.31 H new ATOM 0 HH11 ARG A 8 10.355 -12.875 -3.628 1.00 51.32 H new ATOM 0 HH12 ARG A 8 10.593 -14.625 -3.664 1.00 51.32 H new ATOM 0 HH21 ARG A 8 13.936 -14.468 -2.558 1.00 64.04 H new ATOM 0 HH22 ARG A 8 12.611 -15.523 -3.061 1.00 64.04 H new ATOM 136 N TRP A 9 13.379 -8.292 -2.017 1.00 60.21 N ATOM 137 CA TRP A 9 14.808 -8.568 -2.119 1.00 74.13 C ATOM 138 C TRP A 9 15.592 -7.769 -1.085 1.00 12.25 C ATOM 139 O TRP A 9 16.801 -7.943 -0.938 1.00 51.42 O ATOM 140 CB TRP A 9 15.312 -8.239 -3.525 1.00 61.23 C ATOM 141 CG TRP A 9 14.296 -8.499 -4.597 1.00 5.44 C ATOM 142 CD1 TRP A 9 13.465 -7.584 -5.176 1.00 53.43 C ATOM 143 CD2 TRP A 9 14.005 -9.757 -5.214 1.00 54.11 C ATOM 144 NE1 TRP A 9 12.673 -8.197 -6.117 1.00 63.40 N ATOM 145 CE2 TRP A 9 12.986 -9.530 -6.160 1.00 73.40 C ATOM 146 CE3 TRP A 9 14.506 -11.052 -5.062 1.00 21.32 C ATOM 147 CZ2 TRP A 9 12.460 -10.552 -6.947 1.00 4.11 C ATOM 148 CZ3 TRP A 9 13.984 -12.065 -5.843 1.00 75.12 C ATOM 149 CH2 TRP A 9 12.970 -11.810 -6.777 1.00 31.54 C ATOM 0 H TRP A 9 13.007 -7.710 -2.768 1.00 60.21 H new ATOM 0 HA TRP A 9 14.963 -9.629 -1.924 1.00 74.13 H new ATOM 0 HB2 TRP A 9 15.607 -7.190 -3.561 1.00 61.23 H new ATOM 0 HB3 TRP A 9 16.205 -8.829 -3.730 1.00 61.23 H new ATOM 0 HD1 TRP A 9 13.434 -6.533 -4.931 1.00 53.43 H new ATOM 0 HE1 TRP A 9 11.967 -7.735 -6.690 1.00 63.40 H new ATOM 0 HE3 TRP A 9 15.288 -11.258 -4.346 1.00 21.32 H new ATOM 0 HZ2 TRP A 9 11.678 -10.358 -7.666 1.00 4.11 H new ATOM 0 HZ3 TRP A 9 14.363 -13.070 -5.732 1.00 75.12 H new ATOM 0 HH2 TRP A 9 12.584 -12.623 -7.374 1.00 31.54 H new ATOM 160 N GLY A 10 14.895 -6.892 -0.368 1.00 2.31 N ATOM 161 CA GLY A 10 15.544 -6.079 0.644 1.00 32.04 C ATOM 162 C GLY A 10 15.873 -6.867 1.897 1.00 42.31 C ATOM 163 O GLY A 10 17.000 -6.817 2.391 1.00 14.02 O ATOM 0 H GLY A 10 13.893 -6.730 -0.470 1.00 2.31 H new ATOM 0 HA2 GLY A 10 16.461 -5.656 0.233 1.00 32.04 H new ATOM 0 HA3 GLY A 10 14.896 -5.242 0.904 1.00 32.04 H new ATOM 167 N ARG A 11 14.888 -7.594 2.412 1.00 31.55 N ATOM 168 CA ARG A 11 15.078 -8.394 3.617 1.00 40.31 C ATOM 169 C ARG A 11 15.483 -9.822 3.264 1.00 50.25 C ATOM 170 O ARG A 11 16.089 -10.524 4.072 1.00 24.54 O ATOM 171 CB ARG A 11 13.797 -8.408 4.453 1.00 50.50 C ATOM 172 CG ARG A 11 14.027 -8.754 5.915 1.00 64.43 C ATOM 173 CD ARG A 11 13.753 -10.225 6.188 1.00 11.12 C ATOM 174 NE ARG A 11 12.652 -10.410 7.129 1.00 33.43 N ATOM 175 CZ ARG A 11 12.762 -10.211 8.438 1.00 52.50 C ATOM 176 NH1 ARG A 11 13.918 -9.821 8.957 1.00 14.54 N ATOM 177 NH2 ARG A 11 11.714 -10.400 9.230 1.00 60.32 N ATOM 0 H ARG A 11 13.950 -7.646 2.014 1.00 31.55 H new ATOM 0 HA ARG A 11 15.880 -7.941 4.200 1.00 40.31 H new ATOM 0 HB2 ARG A 11 13.322 -7.429 4.391 1.00 50.50 H new ATOM 0 HB3 ARG A 11 13.101 -9.128 4.023 1.00 50.50 H new ATOM 0 HG2 ARG A 11 15.055 -8.517 6.189 1.00 64.43 H new ATOM 0 HG3 ARG A 11 13.381 -8.140 6.542 1.00 64.43 H new ATOM 0 HD2 ARG A 11 13.518 -10.730 5.251 1.00 11.12 H new ATOM 0 HD3 ARG A 11 14.653 -10.694 6.586 1.00 11.12 H new ATOM 0 HE ARG A 11 11.749 -10.708 6.761 1.00 33.43 H new ATOM 0 HH11 ARG A 11 14.725 -9.673 8.351 1.00 14.54 H new ATOM 0 HH12 ARG A 11 14.000 -9.669 9.962 1.00 14.54 H new ATOM 0 HH21 ARG A 11 10.823 -10.698 8.834 1.00 60.32 H new ATOM 0 HH22 ARG A 11 11.800 -10.247 10.235 1.00 60.32 H new ATOM 191 N PHE A 12 15.143 -10.245 2.050 1.00 11.35 N ATOM 192 CA PHE A 12 15.469 -11.589 1.590 1.00 25.32 C ATOM 193 C PHE A 12 16.965 -11.722 1.315 1.00 15.12 C ATOM 194 O PHE A 12 17.601 -12.691 1.732 1.00 74.14 O ATOM 195 CB PHE A 12 14.675 -11.926 0.326 1.00 2.44 C ATOM 196 CG PHE A 12 14.777 -13.368 -0.079 1.00 75.31 C ATOM 197 CD1 PHE A 12 15.855 -13.818 -0.823 1.00 60.34 C ATOM 198 CD2 PHE A 12 13.793 -14.274 0.284 1.00 71.25 C ATOM 199 CE1 PHE A 12 15.952 -15.145 -1.198 1.00 34.30 C ATOM 200 CE2 PHE A 12 13.884 -15.602 -0.088 1.00 23.43 C ATOM 201 CZ PHE A 12 14.964 -16.038 -0.830 1.00 62.24 C ATOM 0 H PHE A 12 14.642 -9.676 1.368 1.00 11.35 H new ATOM 0 HA PHE A 12 15.198 -12.291 2.379 1.00 25.32 H new ATOM 0 HB2 PHE A 12 13.627 -11.676 0.488 1.00 2.44 H new ATOM 0 HB3 PHE A 12 15.029 -11.301 -0.494 1.00 2.44 H new ATOM 0 HD1 PHE A 12 16.629 -13.124 -1.114 1.00 60.34 H new ATOM 0 HD2 PHE A 12 12.946 -13.939 0.864 1.00 71.25 H new ATOM 0 HE1 PHE A 12 16.798 -15.483 -1.777 1.00 34.30 H new ATOM 0 HE2 PHE A 12 13.111 -16.298 0.201 1.00 23.43 H new ATOM 0 HZ PHE A 12 15.036 -17.075 -1.122 1.00 62.24 H new ATOM 211 N LEU A 13 17.519 -10.742 0.611 1.00 44.22 N ATOM 212 CA LEU A 13 18.940 -10.748 0.279 1.00 51.24 C ATOM 213 C LEU A 13 19.791 -10.934 1.531 1.00 41.14 C ATOM 214 O LEU A 13 20.877 -11.514 1.476 1.00 53.52 O ATOM 215 CB LEU A 13 19.325 -9.445 -0.425 1.00 11.15 C ATOM 216 CG LEU A 13 19.077 -9.398 -1.933 1.00 11.43 C ATOM 217 CD1 LEU A 13 20.343 -9.760 -2.693 1.00 71.14 C ATOM 218 CD2 LEU A 13 17.937 -10.330 -2.315 1.00 60.23 C ATOM 0 H LEU A 13 17.007 -9.933 0.259 1.00 44.22 H new ATOM 0 HA LEU A 13 19.128 -11.586 -0.393 1.00 51.24 H new ATOM 0 HB2 LEU A 13 18.773 -8.628 0.039 1.00 11.15 H new ATOM 0 HB3 LEU A 13 20.384 -9.257 -0.245 1.00 11.15 H new ATOM 0 HG LEU A 13 18.794 -8.381 -2.204 1.00 11.43 H new ATOM 0 HD11 LEU A 13 20.148 -9.721 -3.765 1.00 71.14 H new ATOM 0 HD12 LEU A 13 21.133 -9.052 -2.442 1.00 71.14 H new ATOM 0 HD13 LEU A 13 20.657 -10.767 -2.418 1.00 71.14 H new ATOM 0 HD21 LEU A 13 17.774 -10.284 -3.392 1.00 60.23 H new ATOM 0 HD22 LEU A 13 18.191 -11.351 -2.030 1.00 60.23 H new ATOM 0 HD23 LEU A 13 17.028 -10.024 -1.797 1.00 60.23 H new ATOM 230 N LEU A 14 19.291 -10.441 2.658 1.00 0.02 N ATOM 231 CA LEU A 14 20.004 -10.555 3.926 1.00 44.14 C ATOM 232 C LEU A 14 20.263 -12.017 4.276 1.00 54.22 C ATOM 233 O LEU A 14 21.221 -12.336 4.978 1.00 64.10 O ATOM 234 CB LEU A 14 19.206 -9.884 5.045 1.00 41.12 C ATOM 235 CG LEU A 14 19.440 -8.384 5.230 1.00 70.12 C ATOM 236 CD1 LEU A 14 20.795 -8.130 5.871 1.00 22.33 C ATOM 237 CD2 LEU A 14 19.335 -7.659 3.896 1.00 62.52 C ATOM 0 H LEU A 14 18.395 -9.958 2.720 1.00 0.02 H new ATOM 0 HA LEU A 14 20.964 -10.050 3.821 1.00 44.14 H new ATOM 0 HB2 LEU A 14 18.145 -10.045 4.854 1.00 41.12 H new ATOM 0 HB3 LEU A 14 19.441 -10.386 5.983 1.00 41.12 H new ATOM 0 HG LEU A 14 18.668 -7.995 5.894 1.00 70.12 H new ATOM 0 HD11 LEU A 14 20.944 -7.057 5.995 1.00 22.33 H new ATOM 0 HD12 LEU A 14 20.833 -8.616 6.846 1.00 22.33 H new ATOM 0 HD13 LEU A 14 21.581 -8.534 5.233 1.00 22.33 H new ATOM 0 HD21 LEU A 14 19.504 -6.593 4.047 1.00 62.52 H new ATOM 0 HD22 LEU A 14 20.084 -8.052 3.209 1.00 62.52 H new ATOM 0 HD23 LEU A 14 18.341 -7.813 3.476 1.00 62.52 H new ATOM 249 N GLN A 15 19.402 -12.900 3.780 1.00 52.33 N ATOM 250 CA GLN A 15 19.538 -14.328 4.039 1.00 3.04 C ATOM 251 C GLN A 15 20.535 -14.964 3.076 1.00 4.51 C ATOM 252 O GLN A 15 20.856 -16.147 3.191 1.00 42.53 O ATOM 253 CB GLN A 15 18.181 -15.022 3.918 1.00 15.00 C ATOM 254 CG GLN A 15 17.921 -15.614 2.542 1.00 32.23 C ATOM 255 CD GLN A 15 16.470 -16.005 2.339 1.00 1.43 C ATOM 256 OE1 GLN A 15 16.168 -17.128 1.936 1.00 61.03 O ATOM 257 NE2 GLN A 15 15.562 -15.077 2.619 1.00 4.40 N ATOM 0 H GLN A 15 18.603 -12.651 3.197 1.00 52.33 H new ATOM 0 HA GLN A 15 19.912 -14.452 5.055 1.00 3.04 H new ATOM 0 HB2 GLN A 15 18.120 -15.815 4.663 1.00 15.00 H new ATOM 0 HB3 GLN A 15 17.394 -14.305 4.151 1.00 15.00 H new ATOM 0 HG2 GLN A 15 18.208 -14.890 1.779 1.00 32.23 H new ATOM 0 HG3 GLN A 15 18.553 -16.491 2.403 1.00 32.23 H new ATOM 0 HE21 GLN A 15 15.857 -14.159 2.951 1.00 4.40 H new ATOM 0 HE22 GLN A 15 14.570 -15.283 2.502 1.00 4.40 H new ATOM 266 N ARG A 16 21.022 -14.170 2.127 1.00 74.40 N ATOM 267 CA ARG A 16 21.981 -14.656 1.143 1.00 60.24 C ATOM 268 C ARG A 16 23.273 -13.846 1.196 1.00 13.44 C ATOM 269 O ARG A 16 24.290 -14.241 0.628 1.00 54.43 O ATOM 270 CB ARG A 16 21.381 -14.587 -0.263 1.00 22.21 C ATOM 271 CG ARG A 16 19.862 -14.552 -0.276 1.00 13.44 C ATOM 272 CD ARG A 16 19.312 -14.731 -1.682 1.00 31.20 C ATOM 273 NE ARG A 16 19.141 -16.140 -2.027 1.00 15.11 N ATOM 274 CZ ARG A 16 18.861 -16.567 -3.253 1.00 75.50 C ATOM 275 NH1 ARG A 16 18.722 -15.700 -4.246 1.00 15.43 N ATOM 276 NH2 ARG A 16 18.719 -17.866 -3.488 1.00 45.32 N ATOM 0 H ARG A 16 20.768 -13.188 2.019 1.00 74.40 H new ATOM 0 HA ARG A 16 22.213 -15.694 1.381 1.00 60.24 H new ATOM 0 HB2 ARG A 16 21.761 -13.699 -0.768 1.00 22.21 H new ATOM 0 HB3 ARG A 16 21.721 -15.449 -0.837 1.00 22.21 H new ATOM 0 HG2 ARG A 16 19.473 -15.339 0.371 1.00 13.44 H new ATOM 0 HG3 ARG A 16 19.515 -13.603 0.133 1.00 13.44 H new ATOM 0 HD2 ARG A 16 18.353 -14.219 -1.764 1.00 31.20 H new ATOM 0 HD3 ARG A 16 19.987 -14.262 -2.398 1.00 31.20 H new ATOM 0 HE ARG A 16 19.242 -16.834 -1.286 1.00 15.11 H new ATOM 0 HH11 ARG A 16 18.830 -14.701 -4.070 1.00 15.43 H new ATOM 0 HH12 ARG A 16 18.507 -16.032 -5.186 1.00 15.43 H new ATOM 0 HH21 ARG A 16 18.825 -18.537 -2.727 1.00 45.32 H new ATOM 0 HH22 ARG A 16 18.504 -18.193 -4.430 1.00 45.32 H new ATOM 290 N GLY A 17 23.224 -12.709 1.884 1.00 10.32 N ATOM 291 CA GLY A 17 24.396 -11.860 1.999 1.00 73.30 C ATOM 292 C GLY A 17 24.734 -11.530 3.439 1.00 15.12 C ATOM 293 O GLY A 17 25.841 -11.082 3.737 1.00 32.33 O ATOM 0 H GLY A 17 22.394 -12.361 2.364 1.00 10.32 H new ATOM 0 HA2 GLY A 17 25.248 -12.357 1.534 1.00 73.30 H new ATOM 0 HA3 GLY A 17 24.226 -10.935 1.448 1.00 73.30 H new ATOM 297 N SER A 18 23.776 -11.749 4.335 1.00 25.12 N ATOM 298 CA SER A 18 23.976 -11.466 5.752 1.00 62.43 C ATOM 299 C SER A 18 23.869 -12.743 6.581 1.00 54.41 C ATOM 300 O SER A 18 24.279 -12.778 7.741 1.00 64.42 O ATOM 301 CB SER A 18 22.951 -10.441 6.238 1.00 14.43 C ATOM 302 OG SER A 18 23.570 -9.200 6.531 1.00 14.00 O ATOM 0 H SER A 18 22.855 -12.121 4.105 1.00 25.12 H new ATOM 0 HA SER A 18 24.978 -11.055 5.878 1.00 62.43 H new ATOM 0 HB2 SER A 18 22.185 -10.298 5.475 1.00 14.43 H new ATOM 0 HB3 SER A 18 22.448 -10.819 7.128 1.00 14.43 H new ATOM 0 HG SER A 18 23.071 -8.745 7.242 1.00 14.00 H new ATOM 308 N TRP A 19 23.314 -13.787 5.977 1.00 32.23 N ATOM 309 CA TRP A 19 23.152 -15.066 6.659 1.00 34.41 C ATOM 310 C TRP A 19 23.490 -16.226 5.729 1.00 54.13 C ATOM 311 O TRP A 19 22.639 -16.699 4.974 1.00 12.13 O ATOM 312 CB TRP A 19 21.720 -15.213 7.178 1.00 62.20 C ATOM 313 CG TRP A 19 21.532 -16.401 8.073 1.00 55.25 C ATOM 314 CD1 TRP A 19 21.334 -17.695 7.685 1.00 35.42 C ATOM 315 CD2 TRP A 19 21.521 -16.402 9.504 1.00 22.32 C ATOM 316 NE1 TRP A 19 21.201 -18.502 8.790 1.00 53.41 N ATOM 317 CE2 TRP A 19 21.313 -17.733 9.918 1.00 51.41 C ATOM 318 CE3 TRP A 19 21.670 -15.410 10.477 1.00 53.02 C ATOM 319 CZ2 TRP A 19 21.249 -18.093 11.261 1.00 14.44 C ATOM 320 CZ3 TRP A 19 21.605 -15.769 11.810 1.00 44.23 C ATOM 321 CH2 TRP A 19 21.397 -17.101 12.192 1.00 2.43 C ATOM 0 H TRP A 19 22.969 -13.774 5.017 1.00 32.23 H new ATOM 0 HA TRP A 19 23.841 -15.089 7.503 1.00 34.41 H new ATOM 0 HB2 TRP A 19 21.444 -14.310 7.722 1.00 62.20 H new ATOM 0 HB3 TRP A 19 21.040 -15.295 6.330 1.00 62.20 H new ATOM 0 HD1 TRP A 19 21.289 -18.035 6.661 1.00 35.42 H new ATOM 0 HE1 TRP A 19 21.044 -19.510 8.773 1.00 53.41 H new ATOM 0 HE3 TRP A 19 21.833 -14.381 10.192 1.00 53.02 H new ATOM 0 HZ2 TRP A 19 21.088 -19.119 11.558 1.00 14.44 H new ATOM 0 HZ3 TRP A 19 21.716 -15.010 12.570 1.00 44.23 H new ATOM 0 HH2 TRP A 19 21.353 -17.350 13.242 1.00 2.43 H new ATOM 332 N THR A 20 24.737 -16.681 5.786 1.00 24.24 N ATOM 333 CA THR A 20 25.188 -17.785 4.948 1.00 33.11 C ATOM 334 C THR A 20 25.208 -19.095 5.728 1.00 53.13 C ATOM 335 O THR A 20 26.160 -19.868 5.637 1.00 62.24 O ATOM 336 CB THR A 20 26.593 -17.519 4.377 1.00 63.44 C ATOM 337 OG1 THR A 20 26.987 -18.599 3.523 1.00 23.50 O ATOM 338 CG2 THR A 20 27.610 -17.354 5.496 1.00 61.11 C ATOM 0 H THR A 20 25.454 -16.302 6.405 1.00 24.24 H new ATOM 0 HA THR A 20 24.479 -17.867 4.124 1.00 33.11 H new ATOM 0 HB THR A 20 26.558 -16.594 3.801 1.00 63.44 H new ATOM 0 HG1 THR A 20 26.816 -19.452 3.974 1.00 23.50 H new ATOM 0 HG21 THR A 20 28.595 -17.167 5.068 1.00 61.11 H new ATOM 0 HG22 THR A 20 27.323 -16.513 6.127 1.00 61.11 H new ATOM 0 HG23 THR A 20 27.642 -18.264 6.096 1.00 61.11 H new ATOM 346 N GLY A 21 24.149 -19.338 6.494 1.00 20.34 N ATOM 347 CA GLY A 21 24.065 -20.557 7.279 1.00 44.44 C ATOM 348 C GLY A 21 24.137 -21.804 6.421 1.00 73.32 C ATOM 349 O GLY A 21 24.400 -21.743 5.220 1.00 63.53 O ATOM 0 H GLY A 21 23.348 -18.713 6.585 1.00 20.34 H new ATOM 0 HA2 GLY A 21 24.876 -20.573 8.007 1.00 44.44 H new ATOM 0 HA3 GLY A 21 23.131 -20.560 7.841 1.00 44.44 H new ATOM 353 N PRO A 22 23.899 -22.969 7.042 1.00 3.14 N ATOM 354 CA PRO A 22 23.933 -24.259 6.347 1.00 44.21 C ATOM 355 C PRO A 22 22.768 -24.426 5.378 1.00 13.01 C ATOM 356 O PRO A 22 21.608 -24.470 5.789 1.00 21.33 O ATOM 357 CB PRO A 22 23.834 -25.278 7.485 1.00 55.04 C ATOM 358 CG PRO A 22 23.142 -24.550 8.585 1.00 20.44 C ATOM 359 CD PRO A 22 23.579 -23.116 8.472 1.00 11.02 C ATOM 0 HA PRO A 22 24.828 -24.369 5.735 1.00 44.21 H new ATOM 0 HB2 PRO A 22 23.272 -26.160 7.179 1.00 55.04 H new ATOM 0 HB3 PRO A 22 24.821 -25.621 7.796 1.00 55.04 H new ATOM 0 HG2 PRO A 22 22.060 -24.637 8.490 1.00 20.44 H new ATOM 0 HG3 PRO A 22 23.411 -24.964 9.557 1.00 20.44 H new ATOM 0 HD2 PRO A 22 22.790 -22.430 8.780 1.00 11.02 H new ATOM 0 HD3 PRO A 22 24.445 -22.909 9.101 1.00 11.02 H new ATOM 367 N ARG A 23 23.083 -24.519 4.090 1.00 1.34 N ATOM 368 CA ARG A 23 22.061 -24.680 3.063 1.00 22.33 C ATOM 369 C ARG A 23 21.839 -26.156 2.745 1.00 33.02 C ATOM 370 O ARG A 23 20.703 -26.632 2.723 1.00 21.25 O ATOM 371 CB ARG A 23 22.462 -23.928 1.793 1.00 73.54 C ATOM 372 CG ARG A 23 21.371 -23.896 0.735 1.00 72.23 C ATOM 373 CD ARG A 23 21.751 -22.996 -0.430 1.00 62.05 C ATOM 374 NE ARG A 23 22.905 -23.509 -1.165 1.00 33.24 N ATOM 375 CZ ARG A 23 22.838 -24.519 -2.025 1.00 23.32 C ATOM 376 NH1 ARG A 23 21.680 -25.121 -2.258 1.00 21.04 N ATOM 377 NH2 ARG A 23 23.932 -24.929 -2.654 1.00 61.14 N ATOM 0 H ARG A 23 24.038 -24.486 3.733 1.00 1.34 H new ATOM 0 HA ARG A 23 21.128 -24.264 3.444 1.00 22.33 H new ATOM 0 HB2 ARG A 23 22.731 -22.905 2.056 1.00 73.54 H new ATOM 0 HB3 ARG A 23 23.352 -24.394 1.371 1.00 73.54 H new ATOM 0 HG2 ARG A 23 21.187 -24.907 0.370 1.00 72.23 H new ATOM 0 HG3 ARG A 23 20.441 -23.543 1.180 1.00 72.23 H new ATOM 0 HD2 ARG A 23 20.902 -22.902 -1.107 1.00 62.05 H new ATOM 0 HD3 ARG A 23 21.974 -21.996 -0.058 1.00 62.05 H new ATOM 0 HE ARG A 23 23.811 -23.068 -1.009 1.00 33.24 H new ATOM 0 HH11 ARG A 23 20.837 -24.809 -1.776 1.00 21.04 H new ATOM 0 HH12 ARG A 23 21.632 -25.896 -2.919 1.00 21.04 H new ATOM 0 HH21 ARG A 23 24.825 -24.469 -2.477 1.00 61.14 H new ATOM 0 HH22 ARG A 23 23.880 -25.705 -3.314 1.00 61.14 H new ATOM 391 N CYS A 24 22.929 -26.874 2.499 1.00 41.52 N ATOM 392 CA CYS A 24 22.853 -28.295 2.180 1.00 2.05 C ATOM 393 C CYS A 24 22.080 -29.052 3.255 1.00 73.31 C ATOM 394 O CYS A 24 22.025 -30.281 3.244 1.00 72.52 O ATOM 395 CB CYS A 24 24.258 -28.882 2.037 1.00 71.34 C ATOM 396 SG CYS A 24 25.222 -28.167 0.685 1.00 62.14 S ATOM 0 H CYS A 24 23.876 -26.495 2.514 1.00 41.52 H new ATOM 0 HA CYS A 24 22.324 -28.403 1.233 1.00 2.05 H new ATOM 0 HB2 CYS A 24 24.799 -28.735 2.972 1.00 71.34 H new ATOM 0 HB3 CYS A 24 24.177 -29.958 1.882 1.00 71.34 H new ATOM 0 HG CYS A 24 26.395 -28.725 0.646 1.00 62.14 H new TER 402 CYS A 24