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+ 139:sc= 0.276 (180deg=0.00616) USER MOD Single : A 1 SER OG : rot 180:sc= 0.163 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 20:sc= 0.439! USER MOD Single : A 15 GLN : amide:sc= -2.23 K(o=-2.2,f=-3!) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot -58:sc= 0.894 USER MOD Single : A 24 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 2.062 1.365 -3.313 1.00 30.21 N ATOM 2 CA SER A 1 3.205 1.058 -2.461 1.00 64.05 C ATOM 3 C SER A 1 3.415 -0.449 -2.356 1.00 63.52 C ATOM 4 O SER A 1 3.423 -1.011 -1.261 1.00 33.23 O ATOM 5 CB SER A 1 3.005 1.655 -1.067 1.00 73.02 C ATOM 6 OG SER A 1 2.257 2.857 -1.130 1.00 34.11 O ATOM 0 H1 SER A 1 1.515 2.143 -2.892 1.00 30.21 H new ATOM 0 H2 SER A 1 2.398 1.648 -4.256 1.00 30.21 H new ATOM 0 H3 SER A 1 1.457 0.523 -3.399 1.00 30.21 H new ATOM 0 HA SER A 1 4.093 1.500 -2.913 1.00 64.05 H new ATOM 0 HB2 SER A 1 2.490 0.936 -0.430 1.00 73.02 H new ATOM 0 HB3 SER A 1 3.975 1.850 -0.609 1.00 73.02 H new ATOM 0 HG SER A 1 2.141 3.218 -0.226 1.00 34.11 H new ATOM 12 N ARG A 2 3.585 -1.098 -3.503 1.00 65.45 N ATOM 13 CA ARG A 2 3.794 -2.541 -3.542 1.00 3.33 C ATOM 14 C ARG A 2 5.204 -2.898 -3.080 1.00 62.45 C ATOM 15 O ARG A 2 6.092 -3.144 -3.897 1.00 52.43 O ATOM 16 CB ARG A 2 3.558 -3.074 -4.956 1.00 21.41 C ATOM 17 CG ARG A 2 2.120 -3.491 -5.217 1.00 70.12 C ATOM 18 CD ARG A 2 1.930 -3.971 -6.648 1.00 22.03 C ATOM 19 NE ARG A 2 1.584 -2.877 -7.551 1.00 10.33 N ATOM 20 CZ ARG A 2 1.074 -3.058 -8.764 1.00 25.30 C ATOM 21 NH1 ARG A 2 0.853 -4.285 -9.217 1.00 12.43 N ATOM 22 NH2 ARG A 2 0.785 -2.012 -9.527 1.00 1.12 N ATOM 0 H ARG A 2 3.582 -0.648 -4.418 1.00 65.45 H new ATOM 0 HA ARG A 2 3.079 -3.005 -2.863 1.00 3.33 H new ATOM 0 HB2 ARG A 2 3.841 -2.307 -5.676 1.00 21.41 H new ATOM 0 HB3 ARG A 2 4.212 -3.929 -5.127 1.00 21.41 H new ATOM 0 HG2 ARG A 2 1.839 -4.285 -4.525 1.00 70.12 H new ATOM 0 HG3 ARG A 2 1.455 -2.649 -5.023 1.00 70.12 H new ATOM 0 HD2 ARG A 2 2.846 -4.451 -6.994 1.00 22.03 H new ATOM 0 HD3 ARG A 2 1.144 -4.726 -6.676 1.00 22.03 H new ATOM 0 HE ARG A 2 1.743 -1.921 -7.233 1.00 10.33 H new ATOM 0 HH11 ARG A 2 1.075 -5.092 -8.634 1.00 12.43 H new ATOM 0 HH12 ARG A 2 0.461 -4.422 -10.149 1.00 12.43 H new ATOM 0 HH21 ARG A 2 0.954 -1.067 -9.182 1.00 1.12 H new ATOM 0 HH22 ARG A 2 0.393 -2.153 -10.458 1.00 1.12 H new ATOM 36 N SER A 3 5.402 -2.925 -1.766 1.00 63.54 N ATOM 37 CA SER A 3 6.705 -3.249 -1.196 1.00 50.33 C ATOM 38 C SER A 3 6.772 -4.718 -0.792 1.00 74.32 C ATOM 39 O SER A 3 7.513 -5.091 0.117 1.00 43.51 O ATOM 40 CB SER A 3 6.989 -2.361 0.017 1.00 33.00 C ATOM 41 OG SER A 3 6.393 -1.084 -0.135 1.00 24.00 O ATOM 0 H SER A 3 4.677 -2.727 -1.076 1.00 63.54 H new ATOM 0 HA SER A 3 7.463 -3.065 -1.958 1.00 50.33 H new ATOM 0 HB2 SER A 3 6.607 -2.839 0.919 1.00 33.00 H new ATOM 0 HB3 SER A 3 8.066 -2.250 0.146 1.00 33.00 H new ATOM 0 HG SER A 3 6.588 -0.536 0.654 1.00 24.00 H new ATOM 47 N SER A 4 5.990 -5.549 -1.475 1.00 25.30 N ATOM 48 CA SER A 4 5.957 -6.978 -1.186 1.00 32.13 C ATOM 49 C SER A 4 6.691 -7.768 -2.265 1.00 22.24 C ATOM 50 O SER A 4 7.019 -8.941 -2.077 1.00 45.42 O ATOM 51 CB SER A 4 4.510 -7.464 -1.077 1.00 62.03 C ATOM 52 OG SER A 4 3.833 -6.815 -0.015 1.00 75.42 O ATOM 0 H SER A 4 5.371 -5.257 -2.232 1.00 25.30 H new ATOM 0 HA SER A 4 6.461 -7.143 -0.234 1.00 32.13 H new ATOM 0 HB2 SER A 4 3.988 -7.275 -2.015 1.00 62.03 H new ATOM 0 HB3 SER A 4 4.496 -8.542 -0.916 1.00 62.03 H new ATOM 0 HG SER A 4 2.910 -7.141 0.033 1.00 75.42 H new ATOM 58 N LEU A 5 6.946 -7.118 -3.395 1.00 30.13 N ATOM 59 CA LEU A 5 7.642 -7.758 -4.506 1.00 31.55 C ATOM 60 C LEU A 5 8.904 -6.986 -4.875 1.00 50.14 C ATOM 61 O LEU A 5 9.980 -7.567 -5.017 1.00 41.23 O ATOM 62 CB LEU A 5 6.718 -7.861 -5.721 1.00 3.24 C ATOM 63 CG LEU A 5 5.344 -8.482 -5.469 1.00 22.42 C ATOM 64 CD1 LEU A 5 4.546 -8.554 -6.761 1.00 54.41 C ATOM 65 CD2 LEU A 5 5.490 -9.866 -4.853 1.00 34.33 C ATOM 0 H LEU A 5 6.681 -6.148 -3.566 1.00 30.13 H new ATOM 0 HA LEU A 5 7.931 -8.761 -4.192 1.00 31.55 H new ATOM 0 HB2 LEU A 5 6.573 -6.860 -6.128 1.00 3.24 H new ATOM 0 HB3 LEU A 5 7.224 -8.447 -6.488 1.00 3.24 H new ATOM 0 HG LEU A 5 4.803 -7.848 -4.767 1.00 22.42 H new ATOM 0 HD11 LEU A 5 3.571 -8.999 -6.562 1.00 54.41 H new ATOM 0 HD12 LEU A 5 4.412 -7.549 -7.162 1.00 54.41 H new ATOM 0 HD13 LEU A 5 5.083 -9.166 -7.486 1.00 54.41 H new ATOM 0 HD21 LEU A 5 4.502 -10.293 -4.680 1.00 34.33 H new ATOM 0 HD22 LEU A 5 6.050 -10.509 -5.532 1.00 34.33 H new ATOM 0 HD23 LEU A 5 6.022 -9.788 -3.905 1.00 34.33 H new ATOM 77 N ARG A 6 8.765 -5.673 -5.028 1.00 35.01 N ATOM 78 CA ARG A 6 9.894 -4.821 -5.380 1.00 14.40 C ATOM 79 C ARG A 6 10.802 -4.596 -4.175 1.00 12.24 C ATOM 80 O ARG A 6 11.855 -3.968 -4.287 1.00 14.15 O ATOM 81 CB ARG A 6 9.398 -3.476 -5.916 1.00 34.40 C ATOM 82 CG ARG A 6 10.505 -2.595 -6.469 1.00 5.23 C ATOM 83 CD ARG A 6 10.263 -2.245 -7.929 1.00 21.14 C ATOM 84 NE ARG A 6 10.728 -0.899 -8.254 1.00 21.34 N ATOM 85 CZ ARG A 6 10.036 0.202 -7.985 1.00 11.20 C ATOM 86 NH1 ARG A 6 8.854 0.118 -7.390 1.00 22.02 N ATOM 87 NH2 ARG A 6 10.526 1.391 -8.311 1.00 50.35 N ATOM 0 H ARG A 6 7.881 -5.176 -4.914 1.00 35.01 H new ATOM 0 HA ARG A 6 10.468 -5.325 -6.157 1.00 14.40 H new ATOM 0 HB2 ARG A 6 8.663 -3.656 -6.700 1.00 34.40 H new ATOM 0 HB3 ARG A 6 8.886 -2.942 -5.115 1.00 34.40 H new ATOM 0 HG2 ARG A 6 10.571 -1.680 -5.881 1.00 5.23 H new ATOM 0 HG3 ARG A 6 11.462 -3.107 -6.370 1.00 5.23 H new ATOM 0 HD2 ARG A 6 10.774 -2.968 -8.565 1.00 21.14 H new ATOM 0 HD3 ARG A 6 9.198 -2.324 -8.149 1.00 21.14 H new ATOM 0 HE ARG A 6 11.634 -0.799 -8.713 1.00 21.34 H new ATOM 0 HH11 ARG A 6 8.474 -0.794 -7.138 1.00 22.02 H new ATOM 0 HH12 ARG A 6 8.325 0.966 -7.185 1.00 22.02 H new ATOM 0 HH21 ARG A 6 11.435 1.460 -8.769 1.00 50.35 H new ATOM 0 HH22 ARG A 6 9.994 2.236 -8.104 1.00 50.35 H new ATOM 101 N SER A 7 10.386 -5.113 -3.023 1.00 3.55 N ATOM 102 CA SER A 7 11.160 -4.965 -1.795 1.00 52.43 C ATOM 103 C SER A 7 11.438 -6.324 -1.161 1.00 62.14 C ATOM 104 O SER A 7 12.231 -6.435 -0.226 1.00 45.54 O ATOM 105 CB SER A 7 10.415 -4.069 -0.803 1.00 22.31 C ATOM 106 OG SER A 7 10.755 -4.396 0.533 1.00 30.54 O ATOM 0 H SER A 7 9.518 -5.638 -2.914 1.00 3.55 H new ATOM 0 HA SER A 7 12.113 -4.501 -2.049 1.00 52.43 H new ATOM 0 HB2 SER A 7 10.658 -3.024 -0.998 1.00 22.31 H new ATOM 0 HB3 SER A 7 9.340 -4.179 -0.945 1.00 22.31 H new ATOM 0 HG SER A 7 11.607 -4.880 0.545 1.00 30.54 H new ATOM 112 N ARG A 8 10.779 -7.357 -1.677 1.00 44.54 N ATOM 113 CA ARG A 8 10.954 -8.709 -1.162 1.00 20.10 C ATOM 114 C ARG A 8 12.418 -9.134 -1.234 1.00 51.43 C ATOM 115 O ARG A 8 12.909 -9.855 -0.366 1.00 13.33 O ATOM 116 CB ARG A 8 10.087 -9.694 -1.949 1.00 11.51 C ATOM 117 CG ARG A 8 10.608 -11.121 -1.922 1.00 22.05 C ATOM 118 CD ARG A 8 11.460 -11.427 -3.144 1.00 12.43 C ATOM 119 NE ARG A 8 12.215 -12.667 -2.988 1.00 45.41 N ATOM 120 CZ ARG A 8 11.700 -13.873 -3.197 1.00 53.23 C ATOM 121 NH1 ARG A 8 10.434 -14.001 -3.569 1.00 55.42 N ATOM 122 NH2 ARG A 8 12.451 -14.954 -3.035 1.00 62.30 N ATOM 0 H ARG A 8 10.119 -7.283 -2.451 1.00 44.54 H new ATOM 0 HA ARG A 8 10.643 -8.715 -0.117 1.00 20.10 H new ATOM 0 HB2 ARG A 8 9.075 -9.678 -1.544 1.00 11.51 H new ATOM 0 HB3 ARG A 8 10.021 -9.360 -2.984 1.00 11.51 H new ATOM 0 HG2 ARG A 8 11.197 -11.277 -1.018 1.00 22.05 H new ATOM 0 HG3 ARG A 8 9.769 -11.815 -1.879 1.00 22.05 H new ATOM 0 HD2 ARG A 8 10.820 -11.501 -4.023 1.00 12.43 H new ATOM 0 HD3 ARG A 8 12.150 -10.602 -3.320 1.00 12.43 H new ATOM 0 HE ARG A 8 13.192 -12.603 -2.703 1.00 45.41 H new ATOM 0 HH11 ARG A 8 9.853 -13.172 -3.695 1.00 55.42 H new ATOM 0 HH12 ARG A 8 10.041 -14.928 -3.729 1.00 55.42 H new ATOM 0 HH21 ARG A 8 13.426 -14.860 -2.749 1.00 62.30 H new ATOM 0 HH22 ARG A 8 12.054 -15.880 -3.196 1.00 62.30 H new ATOM 136 N TRP A 9 13.108 -8.682 -2.275 1.00 64.20 N ATOM 137 CA TRP A 9 14.516 -9.016 -2.461 1.00 0.11 C ATOM 138 C TRP A 9 15.396 -8.215 -1.507 1.00 52.04 C ATOM 139 O TRP A 9 16.612 -8.396 -1.470 1.00 20.44 O ATOM 140 CB TRP A 9 14.937 -8.751 -3.907 1.00 64.32 C ATOM 141 CG TRP A 9 13.842 -9.000 -4.900 1.00 25.11 C ATOM 142 CD1 TRP A 9 12.998 -8.072 -5.439 1.00 43.30 C ATOM 143 CD2 TRP A 9 13.473 -10.260 -5.470 1.00 33.40 C ATOM 144 NE1 TRP A 9 12.126 -8.679 -6.310 1.00 0.01 N ATOM 145 CE2 TRP A 9 12.397 -10.021 -6.347 1.00 71.23 C ATOM 146 CE3 TRP A 9 13.947 -11.567 -5.326 1.00 71.04 C ATOM 147 CZ2 TRP A 9 11.789 -11.041 -7.075 1.00 3.01 C ATOM 148 CZ3 TRP A 9 13.343 -12.578 -6.049 1.00 35.10 C ATOM 149 CH2 TRP A 9 12.274 -12.311 -6.915 1.00 13.32 C ATOM 0 H TRP A 9 12.716 -8.084 -3.003 1.00 64.20 H new ATOM 0 HA TRP A 9 14.645 -10.076 -2.241 1.00 0.11 H new ATOM 0 HB2 TRP A 9 15.271 -7.717 -3.997 1.00 64.32 H new ATOM 0 HB3 TRP A 9 15.790 -9.384 -4.151 1.00 64.32 H new ATOM 0 HD1 TRP A 9 13.014 -7.016 -5.214 1.00 43.30 H new ATOM 0 HE1 TRP A 9 11.395 -8.207 -6.843 1.00 0.01 H new ATOM 0 HE3 TRP A 9 14.771 -11.783 -4.662 1.00 71.04 H new ATOM 0 HZ2 TRP A 9 10.964 -10.837 -7.742 1.00 3.01 H new ATOM 0 HZ3 TRP A 9 13.701 -13.592 -5.945 1.00 35.10 H new ATOM 0 HH2 TRP A 9 11.824 -13.123 -7.467 1.00 13.32 H new ATOM 160 N GLY A 10 14.773 -7.328 -0.737 1.00 55.04 N ATOM 161 CA GLY A 10 15.515 -6.513 0.206 1.00 44.21 C ATOM 162 C GLY A 10 15.997 -7.306 1.404 1.00 24.40 C ATOM 163 O GLY A 10 17.196 -7.363 1.678 1.00 64.55 O ATOM 0 H GLY A 10 13.767 -7.160 -0.750 1.00 55.04 H new ATOM 0 HA2 GLY A 10 16.372 -6.067 -0.299 1.00 44.21 H new ATOM 0 HA3 GLY A 10 14.884 -5.692 0.547 1.00 44.21 H new ATOM 167 N ARG A 11 15.061 -7.919 2.121 1.00 24.14 N ATOM 168 CA ARG A 11 15.397 -8.711 3.299 1.00 42.32 C ATOM 169 C ARG A 11 15.714 -10.152 2.912 1.00 21.43 C ATOM 170 O ARG A 11 16.558 -10.801 3.531 1.00 0.11 O ATOM 171 CB ARG A 11 14.245 -8.683 4.304 1.00 14.52 C ATOM 172 CG ARG A 11 14.647 -9.117 5.704 1.00 12.22 C ATOM 173 CD ARG A 11 13.462 -9.678 6.475 1.00 3.34 C ATOM 174 NE ARG A 11 12.411 -8.682 6.664 1.00 11.31 N ATOM 175 CZ ARG A 11 11.379 -8.848 7.484 1.00 24.33 C ATOM 176 NH1 ARG A 11 11.262 -9.966 8.188 1.00 12.44 N ATOM 177 NH2 ARG A 11 10.463 -7.896 7.602 1.00 42.30 N ATOM 0 H ARG A 11 14.064 -7.883 1.907 1.00 24.14 H new ATOM 0 HA ARG A 11 16.282 -8.273 3.760 1.00 42.32 H new ATOM 0 HB2 ARG A 11 13.838 -7.673 4.349 1.00 14.52 H new ATOM 0 HB3 ARG A 11 13.446 -9.333 3.947 1.00 14.52 H new ATOM 0 HG2 ARG A 11 15.432 -9.871 5.641 1.00 12.22 H new ATOM 0 HG3 ARG A 11 15.064 -8.267 6.244 1.00 12.22 H new ATOM 0 HD2 ARG A 11 13.056 -10.537 5.941 1.00 3.34 H new ATOM 0 HD3 ARG A 11 13.799 -10.038 7.447 1.00 3.34 H new ATOM 0 HE ARG A 11 12.473 -7.811 6.137 1.00 11.31 H new ATOM 0 HH11 ARG A 11 11.965 -10.700 8.100 1.00 12.44 H new ATOM 0 HH12 ARG A 11 10.469 -10.092 8.817 1.00 12.44 H new ATOM 0 HH21 ARG A 11 10.550 -7.035 7.063 1.00 42.30 H new ATOM 0 HH22 ARG A 11 9.671 -8.025 8.232 1.00 42.30 H new ATOM 191 N PHE A 12 15.031 -10.648 1.886 1.00 43.04 N ATOM 192 CA PHE A 12 15.239 -12.013 1.417 1.00 34.42 C ATOM 193 C PHE A 12 16.694 -12.235 1.015 1.00 33.43 C ATOM 194 O PHE A 12 17.302 -13.244 1.375 1.00 4.04 O ATOM 195 CB PHE A 12 14.319 -12.314 0.232 1.00 52.20 C ATOM 196 CG PHE A 12 14.352 -13.751 -0.204 1.00 1.24 C ATOM 197 CD1 PHE A 12 15.401 -14.232 -0.970 1.00 43.11 C ATOM 198 CD2 PHE A 12 13.335 -14.621 0.154 1.00 13.30 C ATOM 199 CE1 PHE A 12 15.434 -15.554 -1.373 1.00 11.42 C ATOM 200 CE2 PHE A 12 13.362 -15.944 -0.245 1.00 41.34 C ATOM 201 CZ PHE A 12 14.414 -16.411 -1.009 1.00 52.10 C ATOM 0 H PHE A 12 14.328 -10.125 1.363 1.00 43.04 H new ATOM 0 HA PHE A 12 14.999 -12.692 2.236 1.00 34.42 H new ATOM 0 HB2 PHE A 12 13.297 -12.047 0.500 1.00 52.20 H new ATOM 0 HB3 PHE A 12 14.604 -11.681 -0.609 1.00 52.20 H new ATOM 0 HD1 PHE A 12 16.202 -13.567 -1.256 1.00 43.11 H new ATOM 0 HD2 PHE A 12 12.511 -14.261 0.752 1.00 13.30 H new ATOM 0 HE1 PHE A 12 16.257 -15.916 -1.972 1.00 11.42 H new ATOM 0 HE2 PHE A 12 12.562 -16.611 0.040 1.00 41.34 H new ATOM 0 HZ PHE A 12 14.439 -17.445 -1.321 1.00 52.10 H new ATOM 211 N LEU A 13 17.246 -11.287 0.266 1.00 35.14 N ATOM 212 CA LEU A 13 18.629 -11.378 -0.186 1.00 44.10 C ATOM 213 C LEU A 13 19.581 -11.525 0.997 1.00 14.03 C ATOM 214 O LEU A 13 20.700 -12.019 0.851 1.00 55.14 O ATOM 215 CB LEU A 13 19.002 -10.140 -1.003 1.00 53.44 C ATOM 216 CG LEU A 13 18.618 -10.172 -2.483 1.00 62.03 C ATOM 217 CD1 LEU A 13 19.791 -10.643 -3.328 1.00 64.45 C ATOM 218 CD2 LEU A 13 17.408 -11.068 -2.701 1.00 34.00 C ATOM 0 H LEU A 13 16.757 -10.446 -0.041 1.00 35.14 H new ATOM 0 HA LEU A 13 18.721 -12.263 -0.815 1.00 44.10 H new ATOM 0 HB2 LEU A 13 18.530 -9.271 -0.544 1.00 53.44 H new ATOM 0 HB3 LEU A 13 20.080 -9.993 -0.931 1.00 53.44 H new ATOM 0 HG LEU A 13 18.356 -9.160 -2.793 1.00 62.03 H new ATOM 0 HD11 LEU A 13 19.499 -10.660 -4.378 1.00 64.45 H new ATOM 0 HD12 LEU A 13 20.632 -9.962 -3.195 1.00 64.45 H new ATOM 0 HD13 LEU A 13 20.084 -11.646 -3.017 1.00 64.45 H new ATOM 0 HD21 LEU A 13 17.149 -11.079 -3.760 1.00 34.00 H new ATOM 0 HD22 LEU A 13 17.642 -12.081 -2.374 1.00 34.00 H new ATOM 0 HD23 LEU A 13 16.565 -10.687 -2.125 1.00 34.00 H new ATOM 230 N LEU A 14 19.128 -11.095 2.170 1.00 23.51 N ATOM 231 CA LEU A 14 19.938 -11.181 3.380 1.00 21.35 C ATOM 232 C LEU A 14 20.132 -12.634 3.804 1.00 13.33 C ATOM 233 O LEU A 14 21.083 -12.961 4.512 1.00 23.45 O ATOM 234 CB LEU A 14 19.282 -10.391 4.514 1.00 42.52 C ATOM 235 CG LEU A 14 18.868 -8.957 4.180 1.00 72.14 C ATOM 236 CD1 LEU A 14 18.280 -8.272 5.404 1.00 73.44 C ATOM 237 CD2 LEU A 14 20.055 -8.170 3.645 1.00 40.43 C ATOM 0 H LEU A 14 18.205 -10.684 2.309 1.00 23.51 H new ATOM 0 HA LEU A 14 20.916 -10.751 3.164 1.00 21.35 H new ATOM 0 HB2 LEU A 14 18.398 -10.936 4.845 1.00 42.52 H new ATOM 0 HB3 LEU A 14 19.973 -10.362 5.357 1.00 42.52 H new ATOM 0 HG LEU A 14 18.102 -8.992 3.405 1.00 72.14 H new ATOM 0 HD11 LEU A 14 17.991 -7.253 5.147 1.00 73.44 H new ATOM 0 HD12 LEU A 14 17.403 -8.823 5.743 1.00 73.44 H new ATOM 0 HD13 LEU A 14 19.024 -8.249 6.200 1.00 73.44 H new ATOM 0 HD21 LEU A 14 19.742 -7.152 3.413 1.00 40.43 H new ATOM 0 HD22 LEU A 14 20.843 -8.144 4.397 1.00 40.43 H new ATOM 0 HD23 LEU A 14 20.431 -8.649 2.741 1.00 40.43 H new ATOM 249 N GLN A 15 19.224 -13.499 3.364 1.00 21.20 N ATOM 250 CA GLN A 15 19.297 -14.917 3.697 1.00 54.10 C ATOM 251 C GLN A 15 20.235 -15.652 2.746 1.00 25.11 C ATOM 252 O GLN A 15 20.553 -16.823 2.954 1.00 21.21 O ATOM 253 CB GLN A 15 17.904 -15.546 3.645 1.00 35.52 C ATOM 254 CG GLN A 15 17.520 -16.062 2.268 1.00 72.43 C ATOM 255 CD GLN A 15 16.020 -16.089 2.052 1.00 74.25 C ATOM 256 OE1 GLN A 15 15.343 -15.070 2.187 1.00 11.53 O ATOM 257 NE2 GLN A 15 15.491 -17.259 1.713 1.00 71.32 N ATOM 0 H GLN A 15 18.430 -13.243 2.777 1.00 21.20 H new ATOM 0 HA GLN A 15 19.692 -15.007 4.709 1.00 54.10 H new ATOM 0 HB2 GLN A 15 17.860 -16.370 4.358 1.00 35.52 H new ATOM 0 HB3 GLN A 15 17.169 -14.808 3.965 1.00 35.52 H new ATOM 0 HG2 GLN A 15 17.981 -15.433 1.507 1.00 72.43 H new ATOM 0 HG3 GLN A 15 17.920 -17.067 2.136 1.00 72.43 H new ATOM 0 HE21 GLN A 15 16.089 -18.079 1.612 1.00 71.32 H new ATOM 0 HE22 GLN A 15 14.487 -17.338 1.554 1.00 71.32 H new ATOM 266 N ARG A 16 20.676 -14.957 1.702 1.00 33.13 N ATOM 267 CA ARG A 16 21.577 -15.545 0.718 1.00 0.35 C ATOM 268 C ARG A 16 22.899 -14.785 0.670 1.00 3.32 C ATOM 269 O ARG A 16 23.898 -15.288 0.158 1.00 22.34 O ATOM 270 CB ARG A 16 20.926 -15.544 -0.666 1.00 35.54 C ATOM 271 CG ARG A 16 20.851 -14.167 -1.303 1.00 52.24 C ATOM 272 CD ARG A 16 20.370 -14.245 -2.744 1.00 62.20 C ATOM 273 NE ARG A 16 21.480 -14.375 -3.685 1.00 34.12 N ATOM 274 CZ ARG A 16 21.327 -14.389 -5.004 1.00 75.32 C ATOM 275 NH1 ARG A 16 20.117 -14.282 -5.536 1.00 14.43 N ATOM 276 NH2 ARG A 16 22.385 -14.511 -5.795 1.00 1.10 N ATOM 0 H ARG A 16 20.424 -13.986 1.516 1.00 33.13 H new ATOM 0 HA ARG A 16 21.779 -16.574 1.016 1.00 0.35 H new ATOM 0 HB2 ARG A 16 21.487 -16.209 -1.323 1.00 35.54 H new ATOM 0 HB3 ARG A 16 19.919 -15.953 -0.585 1.00 35.54 H new ATOM 0 HG2 ARG A 16 20.176 -13.535 -0.727 1.00 52.24 H new ATOM 0 HG3 ARG A 16 21.834 -13.696 -1.271 1.00 52.24 H new ATOM 0 HD2 ARG A 16 19.698 -15.096 -2.856 1.00 62.20 H new ATOM 0 HD3 ARG A 16 19.795 -13.351 -2.983 1.00 62.20 H new ATOM 0 HE ARG A 16 22.424 -14.460 -3.308 1.00 34.12 H new ATOM 0 HH11 ARG A 16 19.301 -14.189 -4.932 1.00 14.43 H new ATOM 0 HH12 ARG A 16 20.003 -14.293 -6.550 1.00 14.43 H new ATOM 0 HH21 ARG A 16 23.318 -14.594 -5.390 1.00 1.10 H new ATOM 0 HH22 ARG A 16 22.266 -14.522 -6.808 1.00 1.10 H new ATOM 290 N GLY A 17 22.897 -13.568 1.207 1.00 72.12 N ATOM 291 CA GLY A 17 24.101 -12.758 1.214 1.00 71.01 C ATOM 292 C GLY A 17 24.522 -12.357 2.614 1.00 73.11 C ATOM 293 O GLY A 17 25.664 -11.955 2.835 1.00 52.22 O ATOM 0 H GLY A 17 22.083 -13.129 1.637 1.00 72.12 H new ATOM 0 HA2 GLY A 17 24.911 -13.312 0.739 1.00 71.01 H new ATOM 0 HA3 GLY A 17 23.935 -11.861 0.617 1.00 71.01 H new ATOM 297 N SER A 18 23.596 -12.465 3.562 1.00 24.31 N ATOM 298 CA SER A 18 23.876 -12.106 4.947 1.00 12.43 C ATOM 299 C SER A 18 23.764 -13.324 5.858 1.00 22.52 C ATOM 300 O SER A 18 24.202 -13.295 7.008 1.00 30.43 O ATOM 301 CB SER A 18 22.913 -11.014 5.417 1.00 14.21 C ATOM 302 OG SER A 18 23.593 -10.019 6.163 1.00 64.52 O ATOM 0 H SER A 18 22.646 -12.798 3.396 1.00 24.31 H new ATOM 0 HA SER A 18 24.897 -11.728 4.999 1.00 12.43 H new ATOM 0 HB2 SER A 18 22.427 -10.558 4.555 1.00 14.21 H new ATOM 0 HB3 SER A 18 22.127 -11.457 6.028 1.00 14.21 H new ATOM 0 HG SER A 18 22.955 -9.332 6.450 1.00 64.52 H new ATOM 308 N TRP A 19 23.175 -14.394 5.335 1.00 3.41 N ATOM 309 CA TRP A 19 23.005 -15.624 6.100 1.00 4.44 C ATOM 310 C TRP A 19 23.725 -16.787 5.428 1.00 61.24 C ATOM 311 O TRP A 19 23.141 -17.507 4.617 1.00 41.24 O ATOM 312 CB TRP A 19 21.519 -15.949 6.258 1.00 62.41 C ATOM 313 CG TRP A 19 21.258 -17.098 7.184 1.00 31.23 C ATOM 314 CD1 TRP A 19 21.302 -18.428 6.874 1.00 12.52 C ATOM 315 CD2 TRP A 19 20.910 -17.019 8.571 1.00 44.11 C ATOM 316 NE1 TRP A 19 21.002 -19.179 7.985 1.00 65.43 N ATOM 317 CE2 TRP A 19 20.759 -18.339 9.039 1.00 64.13 C ATOM 318 CE3 TRP A 19 20.714 -15.962 9.463 1.00 2.34 C ATOM 319 CZ2 TRP A 19 20.420 -18.627 10.358 1.00 3.31 C ATOM 320 CZ3 TRP A 19 20.377 -16.249 10.772 1.00 5.15 C ATOM 321 CH2 TRP A 19 20.234 -17.572 11.210 1.00 21.31 C ATOM 0 H TRP A 19 22.807 -14.434 4.384 1.00 3.41 H new ATOM 0 HA TRP A 19 23.443 -15.473 7.087 1.00 4.44 H new ATOM 0 HB2 TRP A 19 20.999 -15.066 6.630 1.00 62.41 H new ATOM 0 HB3 TRP A 19 21.098 -16.178 5.279 1.00 62.41 H new ATOM 0 HD1 TRP A 19 21.538 -18.830 5.900 1.00 12.52 H new ATOM 0 HE1 TRP A 19 20.966 -20.198 8.019 1.00 65.43 H new ATOM 0 HE3 TRP A 19 20.824 -14.939 9.135 1.00 2.34 H new ATOM 0 HZ2 TRP A 19 20.308 -19.646 10.697 1.00 3.31 H new ATOM 0 HZ3 TRP A 19 20.221 -15.439 11.470 1.00 5.15 H new ATOM 0 HH2 TRP A 19 19.972 -17.763 12.240 1.00 21.31 H new ATOM 332 N THR A 20 24.997 -16.968 5.769 1.00 43.21 N ATOM 333 CA THR A 20 25.797 -18.044 5.197 1.00 53.31 C ATOM 334 C THR A 20 25.936 -19.205 6.175 1.00 41.21 C ATOM 335 O THR A 20 27.042 -19.670 6.448 1.00 72.13 O ATOM 336 CB THR A 20 27.201 -17.550 4.800 1.00 31.40 C ATOM 337 OG1 THR A 20 27.967 -18.634 4.263 1.00 24.22 O ATOM 338 CG2 THR A 20 27.924 -16.956 5.999 1.00 45.22 C ATOM 0 H THR A 20 25.496 -16.383 6.439 1.00 43.21 H new ATOM 0 HA THR A 20 25.275 -18.386 4.304 1.00 53.31 H new ATOM 0 HB THR A 20 27.089 -16.774 4.042 1.00 31.40 H new ATOM 0 HG1 THR A 20 28.029 -19.352 4.927 1.00 24.22 H new ATOM 0 HG21 THR A 20 28.913 -16.614 5.695 1.00 45.22 H new ATOM 0 HG22 THR A 20 27.352 -16.113 6.388 1.00 45.22 H new ATOM 0 HG23 THR A 20 28.025 -17.715 6.775 1.00 45.22 H new ATOM 346 N GLY A 21 24.806 -19.669 6.700 1.00 62.42 N ATOM 347 CA GLY A 21 24.825 -20.773 7.642 1.00 72.33 C ATOM 348 C GLY A 21 25.544 -21.990 7.095 1.00 63.24 C ATOM 349 O GLY A 21 26.012 -22.001 5.956 1.00 65.30 O ATOM 0 H GLY A 21 23.878 -19.300 6.490 1.00 62.42 H new ATOM 0 HA2 GLY A 21 25.310 -20.452 8.564 1.00 72.33 H new ATOM 0 HA3 GLY A 21 23.801 -21.045 7.899 1.00 72.33 H new ATOM 353 N PRO A 22 25.642 -23.045 7.918 1.00 54.32 N ATOM 354 CA PRO A 22 26.309 -24.291 7.532 1.00 63.33 C ATOM 355 C PRO A 22 25.528 -25.064 6.475 1.00 72.32 C ATOM 356 O PRO A 22 24.761 -25.972 6.797 1.00 70.04 O ATOM 357 CB PRO A 22 26.366 -25.083 8.840 1.00 21.34 C ATOM 358 CG PRO A 22 25.234 -24.555 9.652 1.00 2.03 C ATOM 359 CD PRO A 22 25.107 -23.101 9.289 1.00 73.54 C ATOM 0 HA PRO A 22 27.286 -24.108 7.085 1.00 63.33 H new ATOM 0 HB2 PRO A 22 26.259 -26.153 8.660 1.00 21.34 H new ATOM 0 HB3 PRO A 22 27.319 -24.939 9.349 1.00 21.34 H new ATOM 0 HG2 PRO A 22 24.312 -25.094 9.433 1.00 2.03 H new ATOM 0 HG3 PRO A 22 25.428 -24.676 10.718 1.00 2.03 H new ATOM 0 HD2 PRO A 22 24.071 -22.765 9.330 1.00 73.54 H new ATOM 0 HD3 PRO A 22 25.675 -22.466 9.969 1.00 73.54 H new ATOM 367 N ARG A 23 25.728 -24.699 5.213 1.00 53.13 N ATOM 368 CA ARG A 23 25.041 -25.358 4.109 1.00 72.14 C ATOM 369 C ARG A 23 25.616 -24.913 2.767 1.00 21.22 C ATOM 370 O ARG A 23 25.912 -23.734 2.568 1.00 64.52 O ATOM 371 CB ARG A 23 23.542 -25.055 4.159 1.00 41.14 C ATOM 372 CG ARG A 23 22.710 -25.948 3.253 1.00 54.31 C ATOM 373 CD ARG A 23 21.454 -25.237 2.771 1.00 23.25 C ATOM 374 NE ARG A 23 20.392 -25.265 3.773 1.00 54.22 N ATOM 375 CZ ARG A 23 19.728 -26.365 4.110 1.00 54.15 C ATOM 376 NH1 ARG A 23 20.016 -27.521 3.528 1.00 33.23 N ATOM 377 NH2 ARG A 23 18.773 -26.310 5.030 1.00 4.20 N ATOM 0 H ARG A 23 26.360 -23.950 4.930 1.00 53.13 H new ATOM 0 HA ARG A 23 25.191 -26.433 4.211 1.00 72.14 H new ATOM 0 HB2 ARG A 23 23.192 -25.165 5.185 1.00 41.14 H new ATOM 0 HB3 ARG A 23 23.381 -24.014 3.877 1.00 41.14 H new ATOM 0 HG2 ARG A 23 23.308 -26.255 2.395 1.00 54.31 H new ATOM 0 HG3 ARG A 23 22.433 -26.855 3.790 1.00 54.31 H new ATOM 0 HD2 ARG A 23 21.694 -24.202 2.526 1.00 23.25 H new ATOM 0 HD3 ARG A 23 21.100 -25.708 1.854 1.00 23.25 H new ATOM 0 HE ARG A 23 20.147 -24.392 4.240 1.00 54.22 H new ATOM 0 HH11 ARG A 23 20.749 -27.567 2.820 1.00 33.23 H new ATOM 0 HH12 ARG A 23 19.505 -28.364 3.788 1.00 33.23 H new ATOM 0 HH21 ARG A 23 18.548 -25.422 5.479 1.00 4.20 H new ATOM 0 HH22 ARG A 23 18.264 -27.155 5.288 1.00 4.20 H new ATOM 391 N CYS A 24 25.772 -25.863 1.852 1.00 72.20 N ATOM 392 CA CYS A 24 26.313 -25.570 0.530 1.00 41.23 C ATOM 393 C CYS A 24 25.546 -24.429 -0.131 1.00 11.01 C ATOM 394 O CYS A 24 24.316 -24.403 -0.114 1.00 32.53 O ATOM 395 CB CYS A 24 26.259 -26.816 -0.355 1.00 32.44 C ATOM 396 SG CYS A 24 27.371 -28.142 0.169 1.00 4.11 S ATOM 0 H CYS A 24 25.531 -26.843 2.001 1.00 72.20 H new ATOM 0 HA CYS A 24 27.352 -25.264 0.650 1.00 41.23 H new ATOM 0 HB2 CYS A 24 25.238 -27.196 -0.367 1.00 32.44 H new ATOM 0 HB3 CYS A 24 26.505 -26.533 -1.378 1.00 32.44 H new ATOM 0 HG CYS A 24 27.252 -29.153 -0.639 1.00 4.11 H new TER 402 CYS A 24