USER MOD reduce.3.24.130724 H: found=0, std=0, add=392, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 389 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 6 LYS NZ :NH3+ -142:sc= -0.0188 (180deg=-0.826) USER MOD Single : A 8 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.00657) USER MOD Single : A 9 CYS SG : rot 170:sc= -0.712 USER MOD Single : A 14 LYS NZ :NH3+ 164:sc=-0.00936 (180deg=-0.119) USER MOD Single : B 1 LYS N :NH3+ -168:sc=-0.00732 (180deg=-0.211) USER MOD Single : B 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 2 TYR OH : rot 180:sc= 0 USER MOD Single : B 5 THR OG1 : rot -130:sc= -1.31 USER MOD Single : B 6 THR OG1 : rot -112:sc= -0.0969 USER MOD Single : B 8 HIS : no HD1:sc= -0.0929 X(o=-0.093,f=-0.32) USER MOD Single : B 9 ASN : amide:sc= -4.87 K(o=-4.9,f=-7.3!) USER MOD Single : B 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 15 THR OG1 : rot 54:sc= 0.0318 USER MOD Single : B 16 HIS : no HE2:sc= -1.12 K(o=-1.1,f=-4.2!) USER MOD Single : B 22 ASN : amide:sc= -0.0937 K(o=-0.094,f=-1) USER MOD Single : B 25 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 17 N ALA A 2 4.755 -0.995 -2.610 1.00 13.41 N ATOM 18 CA ALA A 2 6.092 -0.530 -2.267 1.00 52.42 C ATOM 19 C ALA A 2 6.656 0.375 -3.358 1.00 41.15 C ATOM 20 O ALA A 2 7.589 0.000 -4.067 1.00 74.40 O ATOM 21 CB ALA A 2 7.018 -1.713 -2.030 1.00 54.34 C ATOM 0 HA ALA A 2 6.022 0.052 -1.348 1.00 52.42 H new ATOM 0 HB1 ALA A 2 8.014 -1.350 -1.775 1.00 54.34 H new ATOM 0 HB2 ALA A 2 6.631 -2.319 -1.211 1.00 54.34 H new ATOM 0 HB3 ALA A 2 7.073 -2.319 -2.935 1.00 54.34 H new ATOM 27 N ARG A 3 6.082 1.567 -3.487 1.00 33.15 N ATOM 28 CA ARG A 3 6.526 2.523 -4.493 1.00 73.43 C ATOM 29 C ARG A 3 7.129 3.763 -3.836 1.00 31.15 C ATOM 30 O ARG A 3 7.821 4.547 -4.484 1.00 61.11 O ATOM 31 CB ARG A 3 5.359 2.928 -5.394 1.00 33.51 C ATOM 32 CG ARG A 3 4.550 4.098 -4.856 1.00 73.33 C ATOM 33 CD ARG A 3 3.281 4.317 -5.663 1.00 73.42 C ATOM 34 NE ARG A 3 3.127 5.709 -6.075 1.00 32.31 N ATOM 35 CZ ARG A 3 3.748 6.238 -7.123 1.00 75.45 C ATOM 36 NH1 ARG A 3 4.560 5.495 -7.862 1.00 3.43 N ATOM 37 NH2 ARG A 3 3.557 7.514 -7.435 1.00 72.11 N ATOM 0 H ARG A 3 5.309 1.893 -2.907 1.00 33.15 H new ATOM 0 HA ARG A 3 7.294 2.043 -5.099 1.00 73.43 H new ATOM 0 HB2 ARG A 3 5.745 3.187 -6.380 1.00 33.51 H new ATOM 0 HB3 ARG A 3 4.699 2.071 -5.526 1.00 33.51 H new ATOM 0 HG2 ARG A 3 4.292 3.914 -3.813 1.00 73.33 H new ATOM 0 HG3 ARG A 3 5.158 5.003 -4.879 1.00 73.33 H new ATOM 0 HD2 ARG A 3 3.298 3.678 -6.546 1.00 73.42 H new ATOM 0 HD3 ARG A 3 2.418 4.017 -5.069 1.00 73.42 H new ATOM 0 HE ARG A 3 2.509 6.308 -5.528 1.00 32.31 H new ATOM 0 HH11 ARG A 3 4.709 4.514 -7.626 1.00 3.43 H new ATOM 0 HH12 ARG A 3 5.035 5.904 -8.666 1.00 3.43 H new ATOM 0 HH21 ARG A 3 2.933 8.089 -6.870 1.00 72.11 H new ATOM 0 HH22 ARG A 3 4.035 7.919 -8.240 1.00 72.11 H new ATOM 51 N GLY A 4 6.860 3.932 -2.545 1.00 70.31 N ATOM 52 CA GLY A 4 7.382 5.077 -1.823 1.00 10.21 C ATOM 53 C GLY A 4 8.783 4.841 -1.296 1.00 52.02 C ATOM 54 O GLY A 4 9.410 5.749 -0.750 1.00 44.44 O ATOM 0 H GLY A 4 6.290 3.297 -1.987 1.00 70.31 H new ATOM 0 HA2 GLY A 4 7.386 5.946 -2.481 1.00 10.21 H new ATOM 0 HA3 GLY A 4 6.719 5.311 -0.990 1.00 10.21 H new ATOM 58 N TRP A 5 9.276 3.618 -1.458 1.00 61.33 N ATOM 59 CA TRP A 5 10.612 3.265 -0.993 1.00 33.41 C ATOM 60 C TRP A 5 11.495 2.825 -2.156 1.00 33.12 C ATOM 61 O TRP A 5 12.720 2.783 -2.038 1.00 2.53 O ATOM 62 CB TRP A 5 10.532 2.151 0.052 1.00 62.22 C ATOM 63 CG TRP A 5 10.337 2.658 1.449 1.00 72.32 C ATOM 64 CD1 TRP A 5 10.007 3.930 1.819 1.00 13.45 C ATOM 65 CD2 TRP A 5 10.462 1.905 2.660 1.00 42.33 C ATOM 66 NE1 TRP A 5 9.920 4.014 3.188 1.00 43.43 N ATOM 67 CE2 TRP A 5 10.194 2.784 3.727 1.00 61.12 C ATOM 68 CE3 TRP A 5 10.772 0.573 2.947 1.00 73.12 C ATOM 69 CZ2 TRP A 5 10.227 2.373 5.056 1.00 3.41 C ATOM 70 CZ3 TRP A 5 10.807 0.167 4.267 1.00 2.35 C ATOM 71 CH2 TRP A 5 10.534 1.064 5.309 1.00 51.44 C ATOM 0 H TRP A 5 8.771 2.855 -1.908 1.00 61.33 H new ATOM 0 HA TRP A 5 11.057 4.150 -0.538 1.00 33.41 H new ATOM 0 HB2 TRP A 5 9.709 1.483 -0.202 1.00 62.22 H new ATOM 0 HB3 TRP A 5 11.447 1.560 0.012 1.00 62.22 H new ATOM 0 HD1 TRP A 5 9.839 4.750 1.136 1.00 13.45 H new ATOM 0 HE1 TRP A 5 9.689 4.855 3.717 1.00 43.43 H new ATOM 0 HE3 TRP A 5 10.981 -0.127 2.151 1.00 73.12 H new ATOM 0 HZ2 TRP A 5 10.018 3.063 5.860 1.00 3.41 H new ATOM 0 HZ3 TRP A 5 11.049 -0.859 4.500 1.00 2.35 H new ATOM 0 HH2 TRP A 5 10.567 0.715 6.331 1.00 51.44 H new ATOM 82 N LYS A 6 10.867 2.500 -3.280 1.00 3.24 N ATOM 83 CA LYS A 6 11.595 2.065 -4.466 1.00 74.20 C ATOM 84 C LYS A 6 11.307 2.984 -5.649 1.00 31.32 C ATOM 85 O LYS A 6 12.226 3.525 -6.265 1.00 13.24 O ATOM 86 CB LYS A 6 11.218 0.625 -4.823 1.00 2.44 C ATOM 87 CG LYS A 6 11.411 -0.355 -3.679 1.00 34.54 C ATOM 88 CD LYS A 6 10.156 -1.173 -3.426 1.00 53.31 C ATOM 89 CE LYS A 6 10.466 -2.444 -2.649 1.00 14.41 C ATOM 90 NZ LYS A 6 10.471 -2.207 -1.179 1.00 55.14 N ATOM 0 H LYS A 6 9.854 2.530 -3.395 1.00 3.24 H new ATOM 0 HA LYS A 6 12.661 2.111 -4.243 1.00 74.20 H new ATOM 0 HB2 LYS A 6 10.176 0.599 -5.141 1.00 2.44 H new ATOM 0 HB3 LYS A 6 11.818 0.301 -5.673 1.00 2.44 H new ATOM 0 HG2 LYS A 6 12.242 -1.023 -3.907 1.00 34.54 H new ATOM 0 HG3 LYS A 6 11.680 0.190 -2.774 1.00 34.54 H new ATOM 0 HD2 LYS A 6 9.435 -0.573 -2.871 1.00 53.31 H new ATOM 0 HD3 LYS A 6 9.691 -1.431 -4.377 1.00 53.31 H new ATOM 0 HE2 LYS A 6 9.727 -3.207 -2.891 1.00 14.41 H new ATOM 0 HE3 LYS A 6 11.437 -2.831 -2.958 1.00 14.41 H new ATOM 0 HZ1 LYS A 6 11.230 -2.766 -0.740 1.00 55.14 H new ATOM 0 HZ2 LYS A 6 10.632 -1.197 -0.991 1.00 55.14 H new ATOM 0 HZ3 LYS A 6 9.555 -2.492 -0.778 1.00 55.14 H new ATOM 104 N ARG A 7 10.027 3.159 -5.959 1.00 32.10 N ATOM 105 CA ARG A 7 9.619 4.014 -7.068 1.00 51.12 C ATOM 106 C ARG A 7 10.101 5.446 -6.855 1.00 71.40 C ATOM 107 O ARG A 7 10.780 6.017 -7.708 1.00 64.12 O ATOM 108 CB ARG A 7 8.097 3.993 -7.222 1.00 61.24 C ATOM 109 CG ARG A 7 7.632 3.966 -8.669 1.00 52.05 C ATOM 110 CD ARG A 7 6.717 2.782 -8.937 1.00 72.13 C ATOM 111 NE ARG A 7 6.543 2.538 -10.366 1.00 54.44 N ATOM 112 CZ ARG A 7 7.501 2.060 -11.152 1.00 23.54 C ATOM 113 NH1 ARG A 7 8.695 1.775 -10.650 1.00 13.44 N ATOM 114 NH2 ARG A 7 7.266 1.864 -12.443 1.00 31.51 N ATOM 0 H ARG A 7 9.254 2.720 -5.458 1.00 32.10 H new ATOM 0 HA ARG A 7 10.074 3.628 -7.980 1.00 51.12 H new ATOM 0 HB2 ARG A 7 7.700 3.119 -6.705 1.00 61.24 H new ATOM 0 HB3 ARG A 7 7.678 4.871 -6.731 1.00 61.24 H new ATOM 0 HG2 ARG A 7 7.107 4.893 -8.901 1.00 52.05 H new ATOM 0 HG3 ARG A 7 8.497 3.916 -9.330 1.00 52.05 H new ATOM 0 HD2 ARG A 7 7.130 1.891 -8.465 1.00 72.13 H new ATOM 0 HD3 ARG A 7 5.745 2.964 -8.479 1.00 72.13 H new ATOM 0 HE ARG A 7 5.636 2.746 -10.784 1.00 54.44 H new ATOM 0 HH11 ARG A 7 8.880 1.923 -9.658 1.00 13.44 H new ATOM 0 HH12 ARG A 7 9.429 1.408 -11.256 1.00 13.44 H new ATOM 0 HH21 ARG A 7 6.349 2.080 -12.833 1.00 31.51 H new ATOM 0 HH22 ARG A 7 8.003 1.497 -13.045 1.00 31.51 H new ATOM 128 N LYS A 8 9.743 6.022 -5.712 1.00 52.25 N ATOM 129 CA LYS A 8 10.139 7.387 -5.386 1.00 52.20 C ATOM 130 C LYS A 8 11.658 7.523 -5.362 1.00 54.05 C ATOM 131 O LYS A 8 12.259 8.037 -6.307 1.00 5.32 O ATOM 132 CB LYS A 8 9.558 7.797 -4.030 1.00 32.22 C ATOM 133 CG LYS A 8 8.256 8.572 -4.135 1.00 51.41 C ATOM 134 CD LYS A 8 7.158 7.733 -4.765 1.00 1.11 C ATOM 135 CE LYS A 8 6.004 8.599 -5.249 1.00 32.10 C ATOM 136 NZ LYS A 8 6.325 9.283 -6.532 1.00 63.32 N ATOM 0 H LYS A 8 9.179 5.564 -4.996 1.00 52.25 H new ATOM 0 HA LYS A 8 9.746 8.047 -6.159 1.00 52.20 H new ATOM 0 HB2 LYS A 8 9.391 6.902 -3.430 1.00 32.22 H new ATOM 0 HB3 LYS A 8 10.291 8.405 -3.499 1.00 32.22 H new ATOM 0 HG2 LYS A 8 7.943 8.896 -3.142 1.00 51.41 H new ATOM 0 HG3 LYS A 8 8.414 9.472 -4.729 1.00 51.41 H new ATOM 0 HD2 LYS A 8 7.566 7.167 -5.602 1.00 1.11 H new ATOM 0 HD3 LYS A 8 6.791 7.008 -4.039 1.00 1.11 H new ATOM 0 HE2 LYS A 8 5.116 7.981 -5.379 1.00 32.10 H new ATOM 0 HE3 LYS A 8 5.766 9.344 -4.490 1.00 32.10 H new ATOM 0 HZ1 LYS A 8 5.486 9.795 -6.872 1.00 63.32 H new ATOM 0 HZ2 LYS A 8 7.104 9.956 -6.381 1.00 63.32 H new ATOM 0 HZ3 LYS A 8 6.610 8.577 -7.240 1.00 63.32 H new ATOM 150 N CYS A 9 12.272 7.058 -4.280 1.00 13.33 N ATOM 151 CA CYS A 9 13.722 7.127 -4.135 1.00 75.22 C ATOM 152 C CYS A 9 14.318 5.734 -3.959 1.00 63.21 C ATOM 153 O CYS A 9 13.984 5.003 -3.027 1.00 2.11 O ATOM 154 CB CYS A 9 14.094 8.009 -2.943 1.00 51.45 C ATOM 155 SG CYS A 9 15.789 8.638 -2.990 1.00 72.55 S ATOM 0 H CYS A 9 11.789 6.629 -3.490 1.00 13.33 H new ATOM 0 HA CYS A 9 14.133 7.565 -5.044 1.00 75.22 H new ATOM 0 HB2 CYS A 9 13.406 8.853 -2.901 1.00 51.45 H new ATOM 0 HB3 CYS A 9 13.955 7.438 -2.025 1.00 51.45 H new ATOM 0 HG CYS A 9 15.944 9.537 -2.064 1.00 72.55 H new ATOM 161 N PRO A 10 15.220 5.356 -4.877 1.00 12.51 N ATOM 162 CA PRO A 10 15.881 4.048 -4.846 1.00 1.22 C ATOM 163 C PRO A 10 16.863 3.923 -3.686 1.00 55.43 C ATOM 164 O PRO A 10 17.923 3.310 -3.821 1.00 32.12 O ATOM 165 CB PRO A 10 16.623 3.994 -6.183 1.00 10.31 C ATOM 166 CG PRO A 10 16.850 5.419 -6.549 1.00 12.21 C ATOM 167 CD PRO A 10 15.664 6.177 -6.016 1.00 74.31 C ATOM 0 HA PRO A 10 15.169 3.234 -4.705 1.00 1.22 H new ATOM 0 HB2 PRO A 10 17.565 3.454 -6.091 1.00 10.31 H new ATOM 0 HB3 PRO A 10 16.034 3.480 -6.942 1.00 10.31 H new ATOM 0 HG2 PRO A 10 17.778 5.791 -6.115 1.00 12.21 H new ATOM 0 HG3 PRO A 10 16.935 5.536 -7.629 1.00 12.21 H new ATOM 0 HD2 PRO A 10 15.938 7.184 -5.703 1.00 74.31 H new ATOM 0 HD3 PRO A 10 14.881 6.279 -6.768 1.00 74.31 H new ATOM 175 N LEU A 11 16.504 4.505 -2.548 1.00 64.02 N ATOM 176 CA LEU A 11 17.354 4.458 -1.363 1.00 14.22 C ATOM 177 C LEU A 11 17.111 3.179 -0.568 1.00 21.33 C ATOM 178 O LEU A 11 18.046 2.576 -0.040 1.00 21.30 O ATOM 179 CB LEU A 11 17.096 5.678 -0.477 1.00 11.33 C ATOM 180 CG LEU A 11 17.935 6.920 -0.783 1.00 2.44 C ATOM 181 CD1 LEU A 11 17.411 8.121 -0.013 1.00 43.10 C ATOM 182 CD2 LEU A 11 19.399 6.669 -0.452 1.00 20.43 C ATOM 0 H LEU A 11 15.630 5.015 -2.420 1.00 64.02 H new ATOM 0 HA LEU A 11 18.393 4.468 -1.692 1.00 14.22 H new ATOM 0 HB2 LEU A 11 16.043 5.946 -0.560 1.00 11.33 H new ATOM 0 HB3 LEU A 11 17.271 5.392 0.560 1.00 11.33 H new ATOM 0 HG LEU A 11 17.856 7.135 -1.849 1.00 2.44 H new ATOM 0 HD11 LEU A 11 18.020 8.995 -0.243 1.00 43.10 H new ATOM 0 HD12 LEU A 11 16.377 8.314 -0.299 1.00 43.10 H new ATOM 0 HD13 LEU A 11 17.459 7.917 1.057 1.00 43.10 H new ATOM 0 HD21 LEU A 11 19.981 7.563 -0.676 1.00 20.43 H new ATOM 0 HD22 LEU A 11 19.497 6.428 0.607 1.00 20.43 H new ATOM 0 HD23 LEU A 11 19.769 5.836 -1.049 1.00 20.43 H new ATOM 194 N PHE A 12 15.850 2.767 -0.491 1.00 11.02 N ATOM 195 CA PHE A 12 15.484 1.558 0.237 1.00 34.33 C ATOM 196 C PHE A 12 15.205 0.407 -0.725 1.00 45.21 C ATOM 197 O PHE A 12 15.339 -0.763 -0.367 1.00 24.04 O ATOM 198 CB PHE A 12 14.254 1.816 1.111 1.00 13.34 C ATOM 199 CG PHE A 12 14.079 0.810 2.212 1.00 4.12 C ATOM 200 CD1 PHE A 12 14.382 1.138 3.523 1.00 2.30 C ATOM 201 CD2 PHE A 12 13.614 -0.465 1.936 1.00 65.34 C ATOM 202 CE1 PHE A 12 14.222 0.214 4.540 1.00 11.25 C ATOM 203 CE2 PHE A 12 13.451 -1.393 2.947 1.00 3.54 C ATOM 204 CZ PHE A 12 13.756 -1.054 4.250 1.00 51.12 C ATOM 0 H PHE A 12 15.064 3.253 -0.924 1.00 11.02 H new ATOM 0 HA PHE A 12 16.323 1.280 0.875 1.00 34.33 H new ATOM 0 HB2 PHE A 12 14.331 2.811 1.548 1.00 13.34 H new ATOM 0 HB3 PHE A 12 13.364 1.813 0.482 1.00 13.34 H new ATOM 0 HD1 PHE A 12 14.748 2.128 3.754 1.00 2.30 H new ATOM 0 HD2 PHE A 12 13.376 -0.737 0.918 1.00 65.34 H new ATOM 0 HE1 PHE A 12 14.461 0.483 5.558 1.00 11.25 H new ATOM 0 HE2 PHE A 12 13.085 -2.383 2.718 1.00 3.54 H new ATOM 0 HZ PHE A 12 13.631 -1.778 5.041 1.00 51.12 H new ATOM 214 N GLY A 13 14.816 0.748 -1.949 1.00 14.50 N ATOM 215 CA GLY A 13 14.523 -0.267 -2.945 1.00 33.21 C ATOM 216 C GLY A 13 15.774 -0.953 -3.457 1.00 74.54 C ATOM 217 O GLY A 13 16.373 -1.771 -2.759 1.00 14.33 O ATOM 0 H GLY A 13 14.698 1.709 -2.269 1.00 14.50 H new ATOM 0 HA2 GLY A 13 13.854 -1.012 -2.514 1.00 33.21 H new ATOM 0 HA3 GLY A 13 13.995 0.191 -3.781 1.00 33.21 H new ATOM 221 N LYS A 14 16.170 -0.623 -4.682 1.00 41.12 N ATOM 222 CA LYS A 14 17.356 -1.213 -5.289 1.00 51.14 C ATOM 223 C LYS A 14 18.583 -0.994 -4.410 1.00 23.01 C ATOM 224 O LYS A 14 19.545 -1.758 -4.468 1.00 54.32 O ATOM 225 CB LYS A 14 17.596 -0.614 -6.676 1.00 62.33 C ATOM 226 CG LYS A 14 18.093 0.821 -6.642 1.00 44.41 C ATOM 227 CD LYS A 14 17.974 1.486 -8.003 1.00 60.34 C ATOM 228 CE LYS A 14 19.141 2.425 -8.269 1.00 14.15 C ATOM 229 NZ LYS A 14 20.407 1.681 -8.517 1.00 25.52 N ATOM 0 H LYS A 14 15.685 0.051 -5.274 1.00 41.12 H new ATOM 0 HA LYS A 14 17.188 -2.285 -5.387 1.00 51.14 H new ATOM 0 HB2 LYS A 14 18.323 -1.229 -7.207 1.00 62.33 H new ATOM 0 HB3 LYS A 14 16.668 -0.655 -7.246 1.00 62.33 H new ATOM 0 HG2 LYS A 14 17.520 1.388 -5.908 1.00 44.41 H new ATOM 0 HG3 LYS A 14 19.133 0.839 -6.317 1.00 44.41 H new ATOM 0 HD2 LYS A 14 17.936 0.723 -8.780 1.00 60.34 H new ATOM 0 HD3 LYS A 14 17.038 2.043 -8.057 1.00 60.34 H new ATOM 0 HE2 LYS A 14 18.913 3.052 -9.131 1.00 14.15 H new ATOM 0 HE3 LYS A 14 19.273 3.091 -7.416 1.00 14.15 H new ATOM 0 HZ1 LYS A 14 21.104 2.318 -8.954 1.00 25.52 H new ATOM 0 HZ2 LYS A 14 20.782 1.324 -7.615 1.00 25.52 H new ATOM 0 HZ3 LYS A 14 20.220 0.882 -9.156 1.00 25.52 H new ATOM 243 N GLY A 15 18.541 0.055 -3.594 1.00 20.24 N ATOM 244 CA GLY A 15 19.655 0.354 -2.712 1.00 62.31 C ATOM 245 C GLY A 15 19.416 -0.122 -1.294 1.00 61.43 C ATOM 246 O GLY A 15 19.779 0.558 -0.333 1.00 13.30 O ATOM 0 H GLY A 15 17.756 0.703 -3.528 1.00 20.24 H new ATOM 0 HA2 GLY A 15 20.559 -0.115 -3.102 1.00 62.31 H new ATOM 0 HA3 GLY A 15 19.831 1.430 -2.706 1.00 62.31 H new ATOM 250 N GLY A 16 18.803 -1.294 -1.160 1.00 32.43 N ATOM 251 CA GLY A 16 18.525 -1.839 0.156 1.00 50.35 C ATOM 252 C GLY A 16 19.781 -2.027 0.983 1.00 62.11 C ATOM 253 O GLY A 16 20.661 -2.807 0.622 1.00 73.03 O ATOM 0 H GLY A 16 18.494 -1.876 -1.939 1.00 32.43 H new ATOM 0 HA2 GLY A 16 17.842 -1.174 0.684 1.00 50.35 H new ATOM 0 HA3 GLY A 16 18.017 -2.798 0.049 1.00 50.35 H new ATOM 258 N LYS B 1 17.940 4.628 7.274 1.00 31.34 N ATOM 259 CA LYS B 1 17.884 5.136 5.908 1.00 44.14 C ATOM 260 C LYS B 1 16.440 5.255 5.431 1.00 65.23 C ATOM 261 O LYS B 1 16.103 6.155 4.660 1.00 5.03 O ATOM 262 CB LYS B 1 18.668 4.217 4.969 1.00 44.12 C ATOM 263 CG LYS B 1 20.141 4.570 4.861 1.00 74.30 C ATOM 264 CD LYS B 1 20.698 4.231 3.489 1.00 52.42 C ATOM 265 CE LYS B 1 21.773 3.158 3.572 1.00 64.04 C ATOM 266 NZ LYS B 1 21.762 2.266 2.381 1.00 31.23 N ATOM 0 H1 LYS B 1 18.903 4.745 7.649 1.00 31.34 H new ATOM 0 H2 LYS B 1 17.270 5.157 7.869 1.00 31.34 H new ATOM 0 H3 LYS B 1 17.687 3.619 7.280 1.00 31.34 H new ATOM 0 HA LYS B 1 18.335 6.128 5.896 1.00 44.14 H new ATOM 0 HB2 LYS B 1 18.574 3.189 5.319 1.00 44.12 H new ATOM 0 HB3 LYS B 1 18.220 4.258 3.976 1.00 44.12 H new ATOM 0 HG2 LYS B 1 20.276 5.634 5.056 1.00 74.30 H new ATOM 0 HG3 LYS B 1 20.702 4.032 5.625 1.00 74.30 H new ATOM 0 HD2 LYS B 1 19.890 3.889 2.842 1.00 52.42 H new ATOM 0 HD3 LYS B 1 21.114 5.129 3.032 1.00 52.42 H new ATOM 0 HE2 LYS B 1 22.751 3.631 3.662 1.00 64.04 H new ATOM 0 HE3 LYS B 1 21.622 2.563 4.473 1.00 64.04 H new ATOM 0 HZ1 LYS B 1 22.509 1.549 2.477 1.00 31.23 H new ATOM 0 HZ2 LYS B 1 20.838 1.795 2.309 1.00 31.23 H new ATOM 0 HZ3 LYS B 1 21.931 2.830 1.524 1.00 31.23 H new ATOM 280 N TYR B 2 15.591 4.345 5.895 1.00 75.14 N ATOM 281 CA TYR B 2 14.184 4.349 5.514 1.00 71.03 C ATOM 282 C TYR B 2 13.567 5.728 5.721 1.00 30.14 C ATOM 283 O TYR B 2 12.782 6.199 4.898 1.00 43.21 O ATOM 284 CB TYR B 2 13.412 3.306 6.325 1.00 75.24 C ATOM 285 CG TYR B 2 13.800 3.267 7.786 1.00 1.33 C ATOM 286 CD1 TYR B 2 14.726 2.341 8.254 1.00 52.52 C ATOM 287 CD2 TYR B 2 13.241 4.153 8.698 1.00 53.11 C ATOM 288 CE1 TYR B 2 15.083 2.301 9.588 1.00 52.33 C ATOM 289 CE2 TYR B 2 13.594 4.121 10.033 1.00 53.34 C ATOM 290 CZ TYR B 2 14.514 3.193 10.474 1.00 54.44 C ATOM 291 OH TYR B 2 14.868 3.157 11.803 1.00 12.44 O ATOM 0 H TYR B 2 15.853 3.595 6.535 1.00 75.14 H new ATOM 0 HA TYR B 2 14.120 4.098 4.455 1.00 71.03 H new ATOM 0 HB2 TYR B 2 12.345 3.514 6.246 1.00 75.24 H new ATOM 0 HB3 TYR B 2 13.578 2.322 5.887 1.00 75.24 H new ATOM 0 HD1 TYR B 2 15.173 1.642 7.563 1.00 52.52 H new ATOM 0 HD2 TYR B 2 12.518 4.879 8.357 1.00 53.11 H new ATOM 0 HE1 TYR B 2 15.804 1.575 9.936 1.00 52.33 H new ATOM 0 HE2 TYR B 2 13.152 4.819 10.728 1.00 53.34 H new ATOM 0 HH TYR B 2 14.378 3.851 12.291 1.00 12.44 H new ATOM 301 N GLU B 3 13.929 6.372 6.826 1.00 15.12 N ATOM 302 CA GLU B 3 13.412 7.698 7.142 1.00 51.41 C ATOM 303 C GLU B 3 13.582 8.645 5.957 1.00 1.44 C ATOM 304 O GLU B 3 12.650 9.354 5.578 1.00 53.22 O ATOM 305 CB GLU B 3 14.124 8.268 8.371 1.00 2.21 C ATOM 306 CG GLU B 3 15.639 8.200 8.283 1.00 13.10 C ATOM 307 CD GLU B 3 16.317 8.600 9.578 1.00 31.14 C ATOM 308 OE1 GLU B 3 15.640 9.196 10.443 1.00 20.33 O ATOM 309 OE2 GLU B 3 17.524 8.319 9.729 1.00 74.41 O ATOM 0 H GLU B 3 14.578 5.997 7.517 1.00 15.12 H new ATOM 0 HA GLU B 3 12.348 7.603 7.359 1.00 51.41 H new ATOM 0 HB2 GLU B 3 13.823 9.307 8.506 1.00 2.21 H new ATOM 0 HB3 GLU B 3 13.795 7.723 9.256 1.00 2.21 H new ATOM 0 HG2 GLU B 3 15.939 7.186 8.019 1.00 13.10 H new ATOM 0 HG3 GLU B 3 15.982 8.853 7.481 1.00 13.10 H new ATOM 316 N ILE B 4 14.778 8.650 5.378 1.00 62.15 N ATOM 317 CA ILE B 4 15.071 9.508 4.237 1.00 62.13 C ATOM 318 C ILE B 4 14.336 9.032 2.989 1.00 24.44 C ATOM 319 O ILE B 4 14.381 9.680 1.942 1.00 45.51 O ATOM 320 CB ILE B 4 16.581 9.558 3.943 1.00 62.42 C ATOM 321 CG1 ILE B 4 17.361 9.883 5.218 1.00 73.21 C ATOM 322 CG2 ILE B 4 16.876 10.584 2.859 1.00 5.44 C ATOM 323 CD1 ILE B 4 18.086 8.692 5.803 1.00 14.42 C ATOM 0 H ILE B 4 15.560 8.069 5.681 1.00 62.15 H new ATOM 0 HA ILE B 4 14.728 10.509 4.498 1.00 62.13 H new ATOM 0 HB ILE B 4 16.899 8.579 3.585 1.00 62.42 H new ATOM 0 HG12 ILE B 4 18.085 10.668 5.001 1.00 73.21 H new ATOM 0 HG13 ILE B 4 16.673 10.281 5.964 1.00 73.21 H new ATOM 0 HG21 ILE B 4 17.948 10.608 2.662 1.00 5.44 H new ATOM 0 HG22 ILE B 4 16.346 10.312 1.946 1.00 5.44 H new ATOM 0 HG23 ILE B 4 16.546 11.569 3.191 1.00 5.44 H new ATOM 0 HD11 ILE B 4 18.617 8.996 6.705 1.00 14.42 H new ATOM 0 HD12 ILE B 4 17.365 7.913 6.052 1.00 14.42 H new ATOM 0 HD13 ILE B 4 18.799 8.306 5.074 1.00 14.42 H new ATOM 335 N THR B 5 13.657 7.895 3.105 1.00 4.24 N ATOM 336 CA THR B 5 12.911 7.330 1.988 1.00 23.03 C ATOM 337 C THR B 5 11.414 7.565 2.151 1.00 44.35 C ATOM 338 O THR B 5 10.648 7.444 1.195 1.00 1.32 O ATOM 339 CB THR B 5 13.170 5.820 1.845 1.00 35.34 C ATOM 340 OG1 THR B 5 14.233 5.420 2.718 1.00 65.03 O ATOM 341 CG2 THR B 5 13.527 5.465 0.409 1.00 21.53 C ATOM 0 H THR B 5 13.609 7.346 3.964 1.00 4.24 H new ATOM 0 HA THR B 5 13.259 7.837 1.088 1.00 23.03 H new ATOM 0 HB THR B 5 12.257 5.291 2.118 1.00 35.34 H new ATOM 0 HG1 THR B 5 14.891 4.897 2.214 1.00 65.03 H new ATOM 0 HG21 THR B 5 13.706 4.392 0.333 1.00 21.53 H new ATOM 0 HG22 THR B 5 12.705 5.744 -0.250 1.00 21.53 H new ATOM 0 HG23 THR B 5 14.427 6.004 0.114 1.00 21.53 H new ATOM 349 N THR B 6 11.002 7.901 3.370 1.00 63.53 N ATOM 350 CA THR B 6 9.596 8.152 3.659 1.00 43.54 C ATOM 351 C THR B 6 9.393 9.548 4.235 1.00 22.11 C ATOM 352 O THR B 6 8.264 9.963 4.501 1.00 50.31 O ATOM 353 CB THR B 6 9.032 7.114 4.647 1.00 64.24 C ATOM 354 OG1 THR B 6 8.027 7.717 5.470 1.00 44.33 O ATOM 355 CG2 THR B 6 10.137 6.543 5.522 1.00 74.41 C ATOM 0 H THR B 6 11.623 8.005 4.173 1.00 63.53 H new ATOM 0 HA THR B 6 9.060 8.072 2.713 1.00 43.54 H new ATOM 0 HB THR B 6 8.590 6.300 4.072 1.00 64.24 H new ATOM 0 HG1 THR B 6 8.347 7.766 6.395 1.00 44.33 H new ATOM 0 HG21 THR B 6 9.714 5.812 6.211 1.00 74.41 H new ATOM 0 HG22 THR B 6 10.885 6.059 4.894 1.00 74.41 H new ATOM 0 HG23 THR B 6 10.605 7.348 6.089 1.00 74.41 H new ATOM 363 N ILE B 7 10.493 10.269 4.428 1.00 34.42 N ATOM 364 CA ILE B 7 10.435 11.620 4.972 1.00 4.31 C ATOM 365 C ILE B 7 10.992 12.636 3.981 1.00 21.24 C ATOM 366 O ILE B 7 10.795 13.842 4.135 1.00 21.14 O ATOM 367 CB ILE B 7 11.217 11.728 6.295 1.00 44.31 C ATOM 368 CG1 ILE B 7 10.731 10.670 7.287 1.00 24.42 C ATOM 369 CG2 ILE B 7 11.069 13.123 6.884 1.00 73.41 C ATOM 370 CD1 ILE B 7 11.576 10.582 8.538 1.00 40.12 C ATOM 0 H ILE B 7 11.435 9.940 4.216 1.00 34.42 H new ATOM 0 HA ILE B 7 9.384 11.839 5.161 1.00 4.31 H new ATOM 0 HB ILE B 7 12.273 11.550 6.092 1.00 44.31 H new ATOM 0 HG12 ILE B 7 9.702 10.893 7.568 1.00 24.42 H new ATOM 0 HG13 ILE B 7 10.723 9.698 6.794 1.00 24.42 H new ATOM 0 HG21 ILE B 7 11.627 13.184 7.818 1.00 73.41 H new ATOM 0 HG22 ILE B 7 11.458 13.858 6.180 1.00 73.41 H new ATOM 0 HG23 ILE B 7 10.016 13.327 7.076 1.00 73.41 H new ATOM 0 HD11 ILE B 7 11.173 9.812 9.196 1.00 40.12 H new ATOM 0 HD12 ILE B 7 12.601 10.329 8.268 1.00 40.12 H new ATOM 0 HD13 ILE B 7 11.564 11.542 9.054 1.00 40.12 H new ATOM 382 N HIS B 8 11.686 12.140 2.961 1.00 32.25 N ATOM 383 CA HIS B 8 12.270 13.006 1.942 1.00 74.41 C ATOM 384 C HIS B 8 11.796 12.602 0.549 1.00 43.21 C ATOM 385 O HIS B 8 12.199 13.193 -0.451 1.00 13.54 O ATOM 386 CB HIS B 8 13.796 12.951 2.010 1.00 44.20 C ATOM 387 CG HIS B 8 14.425 14.248 2.415 1.00 64.53 C ATOM 388 ND1 HIS B 8 14.040 15.466 1.898 1.00 70.32 N ATOM 389 CD2 HIS B 8 15.418 14.513 3.296 1.00 63.12 C ATOM 390 CE1 HIS B 8 14.769 16.424 2.440 1.00 33.42 C ATOM 391 NE2 HIS B 8 15.613 15.871 3.293 1.00 62.24 N ATOM 0 H HIS B 8 11.858 11.145 2.818 1.00 32.25 H new ATOM 0 HA HIS B 8 11.942 14.027 2.136 1.00 74.41 H new ATOM 0 HB2 HIS B 8 14.092 12.177 2.718 1.00 44.20 H new ATOM 0 HB3 HIS B 8 14.184 12.657 1.035 1.00 44.20 H new ATOM 0 HD2 HIS B 8 15.957 13.790 3.891 1.00 63.12 H new ATOM 0 HE1 HIS B 8 14.689 17.479 2.223 1.00 33.42 H new ATOM 0 HE2 HIS B 8 16.298 16.373 3.858 1.00 62.24 H new ATOM 399 N ASN B 9 10.937 11.588 0.493 1.00 60.42 N ATOM 400 CA ASN B 9 10.408 11.105 -0.777 1.00 0.42 C ATOM 401 C ASN B 9 9.097 11.804 -1.123 1.00 22.32 C ATOM 402 O ASN B 9 8.989 12.469 -2.153 1.00 75.41 O ATOM 403 CB ASN B 9 10.192 9.591 -0.720 1.00 60.52 C ATOM 404 CG ASN B 9 11.461 8.814 -1.016 1.00 42.41 C ATOM 405 OD1 ASN B 9 12.568 9.322 -0.839 1.00 11.41 O ATOM 406 ND2 ASN B 9 11.304 7.576 -1.469 1.00 30.03 N ATOM 0 H ASN B 9 10.593 11.086 1.312 1.00 60.42 H new ATOM 0 HA ASN B 9 11.136 11.333 -1.555 1.00 0.42 H new ATOM 0 HB2 ASN B 9 9.823 9.316 0.268 1.00 60.52 H new ATOM 0 HB3 ASN B 9 9.421 9.309 -1.437 1.00 60.52 H new ATOM 0 HD21 ASN B 9 12.121 7.005 -1.686 1.00 30.03 H new ATOM 0 HD22 ASN B 9 10.367 7.196 -1.600 1.00 30.03 H new ATOM 413 N LEU B 10 8.104 11.649 -0.255 1.00 12.12 N ATOM 414 CA LEU B 10 6.799 12.265 -0.467 1.00 31.05 C ATOM 415 C LEU B 10 6.441 13.194 0.689 1.00 32.23 C ATOM 416 O LEU B 10 5.389 13.834 0.683 1.00 13.21 O ATOM 417 CB LEU B 10 5.723 11.188 -0.623 1.00 41.42 C ATOM 418 CG LEU B 10 5.912 9.924 0.217 1.00 74.24 C ATOM 419 CD1 LEU B 10 4.566 9.310 0.566 1.00 22.24 C ATOM 420 CD2 LEU B 10 6.784 8.919 -0.521 1.00 43.22 C ATOM 0 H LEU B 10 8.177 11.102 0.603 1.00 12.12 H new ATOM 0 HA LEU B 10 6.848 12.856 -1.382 1.00 31.05 H new ATOM 0 HB2 LEU B 10 4.758 11.627 -0.370 1.00 41.42 H new ATOM 0 HB3 LEU B 10 5.676 10.899 -1.673 1.00 41.42 H new ATOM 0 HG LEU B 10 6.415 10.198 1.145 1.00 74.24 H new ATOM 0 HD11 LEU B 10 4.720 8.412 1.164 1.00 22.24 H new ATOM 0 HD12 LEU B 10 3.975 10.028 1.135 1.00 22.24 H new ATOM 0 HD13 LEU B 10 4.036 9.050 -0.350 1.00 22.24 H new ATOM 0 HD21 LEU B 10 6.908 8.026 0.091 1.00 43.22 H new ATOM 0 HD22 LEU B 10 6.309 8.649 -1.464 1.00 43.22 H new ATOM 0 HD23 LEU B 10 7.760 9.361 -0.719 1.00 43.22 H new ATOM 432 N PHE B 11 7.325 13.266 1.679 1.00 40.31 N ATOM 433 CA PHE B 11 7.103 14.117 2.841 1.00 11.11 C ATOM 434 C PHE B 11 7.548 15.549 2.559 1.00 24.41 C ATOM 435 O PHE B 11 7.251 16.466 3.326 1.00 61.42 O ATOM 436 CB PHE B 11 7.856 13.567 4.055 1.00 34.23 C ATOM 437 CG PHE B 11 6.958 12.947 5.087 1.00 65.12 C ATOM 438 CD1 PHE B 11 7.225 13.099 6.438 1.00 12.41 C ATOM 439 CD2 PHE B 11 5.848 12.211 4.706 1.00 35.22 C ATOM 440 CE1 PHE B 11 6.399 12.530 7.390 1.00 72.21 C ATOM 441 CE2 PHE B 11 5.019 11.640 5.653 1.00 61.44 C ATOM 442 CZ PHE B 11 5.296 11.799 6.997 1.00 50.12 C ATOM 0 H PHE B 11 8.202 12.745 1.699 1.00 40.31 H new ATOM 0 HA PHE B 11 6.035 14.122 3.057 1.00 11.11 H new ATOM 0 HB2 PHE B 11 8.577 12.822 3.718 1.00 34.23 H new ATOM 0 HB3 PHE B 11 8.424 14.375 4.517 1.00 34.23 H new ATOM 0 HD1 PHE B 11 8.088 13.668 6.751 1.00 12.41 H new ATOM 0 HD2 PHE B 11 5.628 12.082 3.657 1.00 35.22 H new ATOM 0 HE1 PHE B 11 6.617 12.657 8.440 1.00 72.21 H new ATOM 0 HE2 PHE B 11 4.156 11.070 5.343 1.00 61.44 H new ATOM 0 HZ PHE B 11 4.651 11.352 7.739 1.00 50.12 H new ATOM 452 N ARG B 12 8.263 15.733 1.454 1.00 1.31 N ATOM 453 CA ARG B 12 8.752 17.052 1.071 1.00 12.33 C ATOM 454 C ARG B 12 7.619 17.911 0.516 1.00 13.44 C ATOM 455 O ARG B 12 7.801 19.098 0.246 1.00 72.44 O ATOM 456 CB ARG B 12 9.866 16.925 0.030 1.00 53.25 C ATOM 457 CG ARG B 12 9.376 16.464 -1.333 1.00 31.52 C ATOM 458 CD ARG B 12 10.534 16.231 -2.291 1.00 15.12 C ATOM 459 NE ARG B 12 10.084 15.695 -3.573 1.00 35.11 N ATOM 460 CZ ARG B 12 10.879 15.546 -4.627 1.00 0.10 C ATOM 461 NH1 ARG B 12 12.157 15.891 -4.551 1.00 63.31 N ATOM 462 NH2 ARG B 12 10.396 15.052 -5.759 1.00 51.11 N ATOM 0 H ARG B 12 8.517 14.985 0.808 1.00 1.31 H new ATOM 0 HA ARG B 12 9.151 17.537 1.962 1.00 12.33 H new ATOM 0 HB2 ARG B 12 10.362 17.890 -0.079 1.00 53.25 H new ATOM 0 HB3 ARG B 12 10.614 16.221 0.395 1.00 53.25 H new ATOM 0 HG2 ARG B 12 8.803 15.544 -1.223 1.00 31.52 H new ATOM 0 HG3 ARG B 12 8.702 17.212 -1.751 1.00 31.52 H new ATOM 0 HD2 ARG B 12 11.063 17.170 -2.456 1.00 15.12 H new ATOM 0 HD3 ARG B 12 11.245 15.540 -1.839 1.00 15.12 H new ATOM 0 HE ARG B 12 9.106 15.420 -3.664 1.00 35.11 H new ATOM 0 HH11 ARG B 12 12.532 16.272 -3.682 1.00 63.31 H new ATOM 0 HH12 ARG B 12 12.765 15.776 -5.361 1.00 63.31 H new ATOM 0 HH21 ARG B 12 9.413 14.786 -5.821 1.00 51.11 H new ATOM 0 HH22 ARG B 12 11.007 14.938 -6.568 1.00 51.11 H new ATOM 476 N LYS B 13 6.449 17.303 0.349 1.00 11.54 N ATOM 477 CA LYS B 13 5.286 18.010 -0.172 1.00 32.10 C ATOM 478 C LYS B 13 4.137 17.983 0.831 1.00 13.04 C ATOM 479 O LYS B 13 3.817 18.998 1.451 1.00 24.23 O ATOM 480 CB LYS B 13 4.836 17.388 -1.496 1.00 12.11 C ATOM 481 CG LYS B 13 5.317 18.147 -2.720 1.00 23.41 C ATOM 482 CD LYS B 13 4.159 18.544 -3.621 1.00 13.50 C ATOM 483 CE LYS B 13 3.768 20.000 -3.417 1.00 25.31 C ATOM 484 NZ LYS B 13 3.468 20.679 -4.708 1.00 72.55 N ATOM 0 H LYS B 13 6.282 16.321 0.567 1.00 11.54 H new ATOM 0 HA LYS B 13 5.571 19.048 -0.343 1.00 32.10 H new ATOM 0 HB2 LYS B 13 5.201 16.362 -1.548 1.00 12.11 H new ATOM 0 HB3 LYS B 13 3.747 17.340 -1.514 1.00 12.11 H new ATOM 0 HG2 LYS B 13 5.858 19.040 -2.406 1.00 23.41 H new ATOM 0 HG3 LYS B 13 6.019 17.529 -3.280 1.00 23.41 H new ATOM 0 HD2 LYS B 13 4.436 18.383 -4.663 1.00 13.50 H new ATOM 0 HD3 LYS B 13 3.301 17.904 -3.416 1.00 13.50 H new ATOM 0 HE2 LYS B 13 2.895 20.054 -2.767 1.00 25.31 H new ATOM 0 HE3 LYS B 13 4.577 20.526 -2.909 1.00 25.31 H new ATOM 0 HZ1 LYS B 13 3.206 21.669 -4.527 1.00 72.55 H new ATOM 0 HZ2 LYS B 13 4.309 20.650 -5.319 1.00 72.55 H new ATOM 0 HZ3 LYS B 13 2.679 20.193 -5.181 1.00 72.55 H new ATOM 498 N LEU B 14 3.522 16.816 0.987 1.00 52.22 N ATOM 499 CA LEU B 14 2.409 16.656 1.917 1.00 14.12 C ATOM 500 C LEU B 14 2.727 15.597 2.968 1.00 60.32 C ATOM 501 O LEU B 14 2.932 14.427 2.645 1.00 12.42 O ATOM 502 CB LEU B 14 1.137 16.273 1.160 1.00 51.34 C ATOM 503 CG LEU B 14 0.324 17.434 0.584 1.00 62.44 C ATOM 504 CD1 LEU B 14 1.110 18.147 -0.506 1.00 62.31 C ATOM 505 CD2 LEU B 14 -1.008 16.936 0.045 1.00 63.30 C ATOM 0 H LEU B 14 3.775 15.967 0.482 1.00 52.22 H new ATOM 0 HA LEU B 14 2.250 17.608 2.423 1.00 14.12 H new ATOM 0 HB2 LEU B 14 1.411 15.607 0.342 1.00 51.34 H new ATOM 0 HB3 LEU B 14 0.495 15.704 1.833 1.00 51.34 H new ATOM 0 HG LEU B 14 0.125 18.146 1.385 1.00 62.44 H new ATOM 0 HD11 LEU B 14 0.516 18.970 -0.904 1.00 62.31 H new ATOM 0 HD12 LEU B 14 2.038 18.538 -0.089 1.00 62.31 H new ATOM 0 HD13 LEU B 14 1.340 17.445 -1.307 1.00 62.31 H new ATOM 0 HD21 LEU B 14 -1.573 17.775 -0.361 1.00 63.30 H new ATOM 0 HD22 LEU B 14 -0.831 16.203 -0.742 1.00 63.30 H new ATOM 0 HD23 LEU B 14 -1.576 16.472 0.851 1.00 63.30 H new ATOM 517 N THR B 15 2.764 16.016 4.230 1.00 35.20 N ATOM 518 CA THR B 15 3.055 15.104 5.329 1.00 71.31 C ATOM 519 C THR B 15 1.771 14.587 5.969 1.00 61.23 C ATOM 520 O THR B 15 1.138 15.282 6.763 1.00 50.15 O ATOM 521 CB THR B 15 3.916 15.784 6.410 1.00 0.12 C ATOM 522 OG1 THR B 15 3.520 17.153 6.562 1.00 43.52 O ATOM 523 CG2 THR B 15 5.392 15.715 6.049 1.00 64.34 C ATOM 0 H THR B 15 2.596 16.981 4.515 1.00 35.20 H new ATOM 0 HA THR B 15 3.610 14.267 4.906 1.00 71.31 H new ATOM 0 HB THR B 15 3.763 15.255 7.351 1.00 0.12 H new ATOM 0 HG1 THR B 15 2.556 17.198 6.731 1.00 43.52 H new ATOM 0 HG21 THR B 15 5.980 16.202 6.827 1.00 64.34 H new ATOM 0 HG22 THR B 15 5.697 14.672 5.962 1.00 64.34 H new ATOM 0 HG23 THR B 15 5.558 16.222 5.098 1.00 64.34 H new ATOM 531 N HIS B 16 1.393 13.362 5.618 1.00 53.20 N ATOM 532 CA HIS B 16 0.184 12.750 6.160 1.00 70.54 C ATOM 533 C HIS B 16 0.522 11.501 6.966 1.00 64.30 C ATOM 534 O HIS B 16 1.259 11.566 7.951 1.00 55.32 O ATOM 535 CB HIS B 16 -0.784 12.397 5.030 1.00 12.51 C ATOM 536 CG HIS B 16 -1.243 13.583 4.241 1.00 41.10 C ATOM 537 ND1 HIS B 16 -1.507 14.811 4.812 1.00 2.14 N ATOM 538 CD2 HIS B 16 -1.485 13.727 2.916 1.00 23.11 C ATOM 539 CE1 HIS B 16 -1.893 15.657 3.873 1.00 64.34 C ATOM 540 NE2 HIS B 16 -1.887 15.024 2.714 1.00 54.30 N ATOM 0 H HIS B 16 1.906 12.774 4.961 1.00 53.20 H new ATOM 0 HA HIS B 16 -0.293 13.471 6.824 1.00 70.54 H new ATOM 0 HB2 HIS B 16 -0.301 11.689 4.357 1.00 12.51 H new ATOM 0 HB3 HIS B 16 -1.654 11.893 5.452 1.00 12.51 H new ATOM 0 HD1 HIS B 16 -1.418 15.031 5.804 1.00 2.14 H new ATOM 0 HD2 HIS B 16 -1.381 12.963 2.159 1.00 23.11 H new ATOM 0 HE1 HIS B 16 -2.167 16.690 4.027 1.00 64.34 H new ATOM 548 N ARG B 17 -0.021 10.364 6.544 1.00 33.12 N ATOM 549 CA ARG B 17 0.221 9.100 7.228 1.00 72.52 C ATOM 550 C ARG B 17 0.841 8.078 6.279 1.00 11.05 C ATOM 551 O ARG B 17 0.317 6.977 6.106 1.00 74.14 O ATOM 552 CB ARG B 17 -1.085 8.550 7.806 1.00 13.15 C ATOM 553 CG ARG B 17 -2.043 9.629 8.280 1.00 65.24 C ATOM 554 CD ARG B 17 -3.089 9.949 7.225 1.00 13.41 C ATOM 555 NE ARG B 17 -4.438 9.985 7.784 1.00 22.45 N ATOM 556 CZ ARG B 17 -5.101 8.903 8.174 1.00 70.41 C ATOM 557 NH1 ARG B 17 -4.543 7.705 8.067 1.00 51.12 N ATOM 558 NH2 ARG B 17 -6.325 9.017 8.674 1.00 73.41 N ATOM 0 H ARG B 17 -0.632 10.292 5.731 1.00 33.12 H new ATOM 0 HA ARG B 17 0.921 9.285 8.043 1.00 72.52 H new ATOM 0 HB2 ARG B 17 -1.581 7.943 7.048 1.00 13.15 H new ATOM 0 HB3 ARG B 17 -0.853 7.890 8.641 1.00 13.15 H new ATOM 0 HG2 ARG B 17 -2.536 9.302 9.195 1.00 65.24 H new ATOM 0 HG3 ARG B 17 -1.483 10.532 8.524 1.00 65.24 H new ATOM 0 HD2 ARG B 17 -2.860 10.912 6.768 1.00 13.41 H new ATOM 0 HD3 ARG B 17 -3.045 9.202 6.433 1.00 13.41 H new ATOM 0 HE ARG B 17 -4.896 10.891 7.880 1.00 22.45 H new ATOM 0 HH11 ARG B 17 -3.602 7.613 7.684 1.00 51.12 H new ATOM 0 HH12 ARG B 17 -5.055 6.875 8.367 1.00 51.12 H new ATOM 0 HH21 ARG B 17 -6.758 9.937 8.759 1.00 73.41 H new ATOM 0 HH22 ARG B 17 -6.833 8.185 8.973 1.00 73.41 H new ATOM 572 N LEU B 18 1.960 8.450 5.667 1.00 24.12 N ATOM 573 CA LEU B 18 2.652 7.566 4.735 1.00 72.32 C ATOM 574 C LEU B 18 4.034 7.195 5.262 1.00 34.22 C ATOM 575 O LEU B 18 4.918 6.810 4.496 1.00 41.44 O ATOM 576 CB LEU B 18 2.778 8.235 3.365 1.00 60.54 C ATOM 577 CG LEU B 18 1.517 8.915 2.833 1.00 31.05 C ATOM 578 CD1 LEU B 18 1.876 10.169 2.049 1.00 23.11 C ATOM 579 CD2 LEU B 18 0.718 7.953 1.965 1.00 3.40 C ATOM 0 H LEU B 18 2.407 9.357 5.799 1.00 24.12 H new ATOM 0 HA LEU B 18 2.065 6.653 4.634 1.00 72.32 H new ATOM 0 HB2 LEU B 18 3.573 8.979 3.418 1.00 60.54 H new ATOM 0 HB3 LEU B 18 3.093 7.482 2.643 1.00 60.54 H new ATOM 0 HG LEU B 18 0.899 9.206 3.682 1.00 31.05 H new ATOM 0 HD11 LEU B 18 0.965 10.639 1.678 1.00 23.11 H new ATOM 0 HD12 LEU B 18 2.405 10.866 2.699 1.00 23.11 H new ATOM 0 HD13 LEU B 18 2.515 9.901 1.207 1.00 23.11 H new ATOM 0 HD21 LEU B 18 -0.176 8.454 1.595 1.00 3.40 H new ATOM 0 HD22 LEU B 18 1.329 7.631 1.122 1.00 3.40 H new ATOM 0 HD23 LEU B 18 0.429 7.084 2.556 1.00 3.40 H new ATOM 591 N PHE B 19 4.214 7.313 6.573 1.00 11.44 N ATOM 592 CA PHE B 19 5.489 6.989 7.202 1.00 74.13 C ATOM 593 C PHE B 19 5.353 5.772 8.113 1.00 51.34 C ATOM 594 O PHE B 19 6.159 4.845 8.053 1.00 10.43 O ATOM 595 CB PHE B 19 6.005 8.185 8.005 1.00 65.41 C ATOM 596 CG PHE B 19 7.249 7.888 8.792 1.00 31.01 C ATOM 597 CD1 PHE B 19 8.178 6.972 8.326 1.00 15.02 C ATOM 598 CD2 PHE B 19 7.489 8.524 9.999 1.00 62.24 C ATOM 599 CE1 PHE B 19 9.323 6.696 9.047 1.00 51.10 C ATOM 600 CE2 PHE B 19 8.634 8.252 10.726 1.00 43.03 C ATOM 601 CZ PHE B 19 9.551 7.336 10.249 1.00 42.35 C ATOM 0 H PHE B 19 3.493 7.631 7.221 1.00 11.44 H new ATOM 0 HA PHE B 19 6.204 6.753 6.414 1.00 74.13 H new ATOM 0 HB2 PHE B 19 6.205 9.011 7.323 1.00 65.41 H new ATOM 0 HB3 PHE B 19 5.224 8.518 8.688 1.00 65.41 H new ATOM 0 HD1 PHE B 19 8.005 6.467 7.387 1.00 15.02 H new ATOM 0 HD2 PHE B 19 6.774 9.240 10.377 1.00 62.24 H new ATOM 0 HE1 PHE B 19 10.039 5.980 8.671 1.00 51.10 H new ATOM 0 HE2 PHE B 19 8.811 8.755 11.665 1.00 43.03 H new ATOM 0 HZ PHE B 19 10.445 7.121 10.815 1.00 42.35 H new ATOM 611 N ARG B 20 4.325 5.784 8.956 1.00 54.34 N ATOM 612 CA ARG B 20 4.083 4.684 9.880 1.00 72.41 C ATOM 613 C ARG B 20 2.773 3.973 9.550 1.00 44.41 C ATOM 614 O ARG B 20 2.640 2.767 9.754 1.00 12.14 O ATOM 615 CB ARG B 20 4.046 5.197 11.321 1.00 55.44 C ATOM 616 CG ARG B 20 5.381 5.739 11.808 1.00 51.22 C ATOM 617 CD ARG B 20 5.219 6.558 13.079 1.00 41.24 C ATOM 618 NE ARG B 20 6.419 6.518 13.911 1.00 63.53 N ATOM 619 CZ ARG B 20 6.806 5.446 14.594 1.00 71.21 C ATOM 620 NH1 ARG B 20 6.091 4.330 14.541 1.00 73.22 N ATOM 621 NH2 ARG B 20 7.909 5.488 15.329 1.00 23.14 N ATOM 0 H ARG B 20 3.647 6.544 9.017 1.00 54.34 H new ATOM 0 HA ARG B 20 4.901 3.971 9.776 1.00 72.41 H new ATOM 0 HB2 ARG B 20 3.294 5.982 11.399 1.00 55.44 H new ATOM 0 HB3 ARG B 20 3.730 4.387 11.978 1.00 55.44 H new ATOM 0 HG2 ARG B 20 6.066 4.911 11.992 1.00 51.22 H new ATOM 0 HG3 ARG B 20 5.830 6.357 11.030 1.00 51.22 H new ATOM 0 HD2 ARG B 20 4.993 7.592 12.818 1.00 41.24 H new ATOM 0 HD3 ARG B 20 4.370 6.180 13.648 1.00 41.24 H new ATOM 0 HE ARG B 20 6.992 7.360 13.971 1.00 63.53 H new ATOM 0 HH11 ARG B 20 5.243 4.294 13.975 1.00 73.22 H new ATOM 0 HH12 ARG B 20 6.389 3.508 15.066 1.00 73.22 H new ATOM 0 HH21 ARG B 20 8.462 6.344 15.371 1.00 23.14 H new ATOM 0 HH22 ARG B 20 8.205 4.664 15.853 1.00 23.14 H new ATOM 635 N ARG B 21 1.808 4.731 9.039 1.00 12.23 N ATOM 636 CA ARG B 21 0.509 4.175 8.682 1.00 40.31 C ATOM 637 C ARG B 21 0.571 3.474 7.327 1.00 42.14 C ATOM 638 O ARG B 21 -0.371 2.791 6.928 1.00 3.44 O ATOM 639 CB ARG B 21 -0.551 5.279 8.648 1.00 74.10 C ATOM 640 CG ARG B 21 -1.039 5.696 10.025 1.00 23.32 C ATOM 641 CD ARG B 21 -1.851 4.593 10.686 1.00 63.22 C ATOM 642 NE ARG B 21 -3.180 5.051 11.079 1.00 41.25 N ATOM 643 CZ ARG B 21 -3.413 5.802 12.149 1.00 73.42 C ATOM 644 NH1 ARG B 21 -2.409 6.176 12.931 1.00 54.24 N ATOM 645 NH2 ARG B 21 -4.651 6.179 12.441 1.00 0.24 N ATOM 0 H ARG B 21 1.902 5.731 8.863 1.00 12.23 H new ATOM 0 HA ARG B 21 0.236 3.441 9.440 1.00 40.31 H new ATOM 0 HB2 ARG B 21 -0.140 6.150 8.138 1.00 74.10 H new ATOM 0 HB3 ARG B 21 -1.402 4.937 8.059 1.00 74.10 H new ATOM 0 HG2 ARG B 21 -0.185 5.947 10.654 1.00 23.32 H new ATOM 0 HG3 ARG B 21 -1.648 6.596 9.939 1.00 23.32 H new ATOM 0 HD2 ARG B 21 -1.946 3.752 9.999 1.00 63.22 H new ATOM 0 HD3 ARG B 21 -1.319 4.228 11.565 1.00 63.22 H new ATOM 0 HE ARG B 21 -3.974 4.779 10.499 1.00 41.25 H new ATOM 0 HH11 ARG B 21 -1.456 5.887 12.711 1.00 54.24 H new ATOM 0 HH12 ARG B 21 -2.590 6.753 13.752 1.00 54.24 H new ATOM 0 HH21 ARG B 21 -5.426 5.892 11.843 1.00 0.24 H new ATOM 0 HH22 ARG B 21 -4.828 6.756 13.263 1.00 0.24 H new ATOM 659 N ASN B 22 1.686 3.650 6.627 1.00 22.41 N ATOM 660 CA ASN B 22 1.871 3.035 5.317 1.00 23.41 C ATOM 661 C ASN B 22 3.108 2.142 5.305 1.00 13.42 C ATOM 662 O ASN B 22 3.035 0.968 4.941 1.00 71.43 O ATOM 663 CB ASN B 22 1.996 4.113 4.238 1.00 22.13 C ATOM 664 CG ASN B 22 1.933 3.537 2.836 1.00 1.03 C ATOM 665 OD1 ASN B 22 2.834 2.815 2.409 1.00 44.21 O ATOM 666 ND2 ASN B 22 0.865 3.855 2.114 1.00 72.24 N ATOM 0 H ASN B 22 2.475 4.213 6.944 1.00 22.41 H new ATOM 0 HA ASN B 22 0.997 2.418 5.106 1.00 23.41 H new ATOM 0 HB2 ASN B 22 1.197 4.844 4.364 1.00 22.13 H new ATOM 0 HB3 ASN B 22 2.938 4.645 4.367 1.00 22.13 H new ATOM 0 HD21 ASN B 22 0.767 3.497 1.164 1.00 72.24 H new ATOM 0 HD22 ASN B 22 0.143 4.457 2.510 1.00 72.24 H new ATOM 673 N PHE B 23 4.242 2.706 5.706 1.00 73.12 N ATOM 674 CA PHE B 23 5.495 1.961 5.742 1.00 73.21 C ATOM 675 C PHE B 23 5.832 1.531 7.167 1.00 1.43 C ATOM 676 O PHE B 23 6.962 1.141 7.459 1.00 25.35 O ATOM 677 CB PHE B 23 6.633 2.809 5.171 1.00 71.53 C ATOM 678 CG PHE B 23 6.581 2.955 3.677 1.00 4.15 C ATOM 679 CD1 PHE B 23 7.234 2.049 2.857 1.00 32.42 C ATOM 680 CD2 PHE B 23 5.879 3.997 3.093 1.00 11.01 C ATOM 681 CE1 PHE B 23 7.187 2.180 1.481 1.00 45.14 C ATOM 682 CE2 PHE B 23 5.829 4.133 1.719 1.00 72.35 C ATOM 683 CZ PHE B 23 6.485 3.224 0.912 1.00 14.53 C ATOM 0 H PHE B 23 4.319 3.676 6.011 1.00 73.12 H new ATOM 0 HA PHE B 23 5.375 1.067 5.130 1.00 73.21 H new ATOM 0 HB2 PHE B 23 6.601 3.799 5.626 1.00 71.53 H new ATOM 0 HB3 PHE B 23 7.586 2.360 5.451 1.00 71.53 H new ATOM 0 HD1 PHE B 23 7.786 1.232 3.297 1.00 32.42 H new ATOM 0 HD2 PHE B 23 5.365 4.711 3.719 1.00 11.01 H new ATOM 0 HE1 PHE B 23 7.699 1.466 0.852 1.00 45.14 H new ATOM 0 HE2 PHE B 23 5.278 4.949 1.276 1.00 72.35 H new ATOM 0 HZ PHE B 23 6.449 3.330 -0.162 1.00 14.53 H new ATOM 693 N GLY B 24 4.841 1.604 8.051 1.00 71.12 N ATOM 694 CA GLY B 24 5.052 1.221 9.435 1.00 2.42 C ATOM 695 C GLY B 24 4.261 -0.014 9.820 1.00 0.52 C ATOM 696 O GLY B 24 4.664 -0.766 10.709 1.00 62.30 O ATOM 0 H GLY B 24 3.896 1.921 7.833 1.00 71.12 H new ATOM 0 HA2 GLY B 24 6.113 1.035 9.600 1.00 2.42 H new ATOM 0 HA3 GLY B 24 4.768 2.048 10.085 1.00 2.42 H new ATOM 700 N TYR B 25 3.131 -0.224 9.154 1.00 62.22 N ATOM 701 CA TYR B 25 2.279 -1.372 9.435 1.00 34.34 C ATOM 702 C TYR B 25 2.868 -2.646 8.835 1.00 53.13 C ATOM 703 O TYR B 25 2.424 -3.754 9.140 1.00 62.24 O ATOM 704 CB TYR B 25 0.872 -1.137 8.882 1.00 4.13 C ATOM 705 CG TYR B 25 -0.206 -1.163 9.942 1.00 41.54 C ATOM 706 CD1 TYR B 25 -0.801 -2.358 10.328 1.00 52.05 C ATOM 707 CD2 TYR B 25 -0.630 0.009 10.557 1.00 33.10 C ATOM 708 CE1 TYR B 25 -1.787 -2.385 11.294 1.00 64.11 C ATOM 709 CE2 TYR B 25 -1.614 -0.009 11.526 1.00 51.24 C ATOM 710 CZ TYR B 25 -2.189 -1.209 11.891 1.00 50.13 C ATOM 711 OH TYR B 25 -3.171 -1.231 12.855 1.00 10.30 O ATOM 0 H TYR B 25 2.784 0.387 8.415 1.00 62.22 H new ATOM 0 HA TYR B 25 2.221 -1.494 10.517 1.00 34.34 H new ATOM 0 HB2 TYR B 25 0.847 -0.173 8.373 1.00 4.13 H new ATOM 0 HB3 TYR B 25 0.653 -1.898 8.134 1.00 4.13 H new ATOM 0 HD1 TYR B 25 -0.487 -3.281 9.864 1.00 52.05 H new ATOM 0 HD2 TYR B 25 -0.182 0.950 10.272 1.00 33.10 H new ATOM 0 HE1 TYR B 25 -2.241 -3.322 11.580 1.00 64.11 H new ATOM 0 HE2 TYR B 25 -1.931 0.911 11.995 1.00 51.24 H new ATOM 0 HH TYR B 25 -3.336 -0.319 13.175 1.00 10.30 H new ATOM 721 N THR B 26 3.870 -2.481 7.978 1.00 75.22 N ATOM 722 CA THR B 26 4.521 -3.615 7.334 1.00 54.11 C ATOM 723 C THR B 26 5.839 -3.955 8.018 1.00 53.22 C ATOM 724 O THR B 26 6.065 -5.096 8.423 1.00 2.30 O ATOM 725 CB THR B 26 4.786 -3.338 5.842 1.00 53.50 C ATOM 726 OG1 THR B 26 3.665 -3.760 5.058 1.00 21.50 O ATOM 727 CG2 THR B 26 6.041 -4.059 5.372 1.00 12.53 C ATOM 0 H THR B 26 4.249 -1.572 7.713 1.00 75.22 H new ATOM 0 HA THR B 26 3.840 -4.462 7.424 1.00 54.11 H new ATOM 0 HB THR B 26 4.933 -2.265 5.715 1.00 53.50 H new ATOM 0 HG1 THR B 26 3.841 -3.579 4.111 1.00 21.50 H new ATOM 0 HG21 THR B 26 6.208 -3.848 4.316 1.00 12.53 H new ATOM 0 HG22 THR B 26 6.898 -3.713 5.950 1.00 12.53 H new ATOM 0 HG23 THR B 26 5.918 -5.133 5.513 1.00 12.53 H new ATOM 735 N LEU B 27 6.708 -2.957 8.145 1.00 40.11 N ATOM 736 CA LEU B 27 8.006 -3.150 8.783 1.00 31.24 C ATOM 737 C LEU B 27 7.847 -3.389 10.281 1.00 71.11 C ATOM 738 O LEU B 27 8.829 -3.603 10.993 1.00 12.34 O ATOM 739 CB LEU B 27 8.901 -1.933 8.541 1.00 53.42 C ATOM 740 CG LEU B 27 9.908 -2.057 7.396 1.00 71.11 C ATOM 741 CD1 LEU B 27 11.044 -2.990 7.784 1.00 23.20 C ATOM 742 CD2 LEU B 27 9.218 -2.549 6.132 1.00 15.32 C ATOM 0 H LEU B 27 6.537 -2.007 7.815 1.00 40.11 H new ATOM 0 HA LEU B 27 8.473 -4.030 8.341 1.00 31.24 H new ATOM 0 HB2 LEU B 27 8.263 -1.071 8.345 1.00 53.42 H new ATOM 0 HB3 LEU B 27 9.449 -1.722 9.459 1.00 53.42 H new ATOM 0 HG LEU B 27 10.328 -1.071 7.197 1.00 71.11 H new ATOM 0 HD11 LEU B 27 11.751 -3.066 6.958 1.00 23.20 H new ATOM 0 HD12 LEU B 27 11.554 -2.596 8.663 1.00 23.20 H new ATOM 0 HD13 LEU B 27 10.642 -3.978 8.010 1.00 23.20 H new ATOM 0 HD21 LEU B 27 9.949 -2.632 5.327 1.00 15.32 H new ATOM 0 HD22 LEU B 27 8.771 -3.526 6.318 1.00 15.32 H new ATOM 0 HD23 LEU B 27 8.439 -1.843 5.844 1.00 15.32 H new ATOM 754 N ARG B 28 6.605 -3.353 10.753 1.00 42.12 N ATOM 755 CA ARG B 28 6.317 -3.567 12.166 1.00 5.14 C ATOM 756 C ARG B 28 6.943 -4.869 12.657 1.00 54.30 C ATOM 757 O ARG B 28 7.315 -4.988 13.824 1.00 33.45 O ATOM 758 CB ARG B 28 4.807 -3.592 12.402 1.00 53.45 C ATOM 759 CG ARG B 28 4.108 -4.772 11.747 1.00 15.04 C ATOM 760 CD ARG B 28 2.610 -4.749 12.008 1.00 65.53 C ATOM 761 NE ARG B 28 2.268 -5.360 13.289 1.00 32.02 N ATOM 762 CZ ARG B 28 1.025 -5.654 13.655 1.00 33.20 C ATOM 763 NH1 ARG B 28 0.012 -5.392 12.841 1.00 23.43 N ATOM 764 NH2 ARG B 28 0.794 -6.210 14.837 1.00 12.44 N ATOM 0 H ARG B 28 5.782 -3.178 10.177 1.00 42.12 H new ATOM 0 HA ARG B 28 6.751 -2.741 12.729 1.00 5.14 H new ATOM 0 HB2 ARG B 28 4.616 -3.617 13.475 1.00 53.45 H new ATOM 0 HB3 ARG B 28 4.373 -2.667 12.022 1.00 53.45 H new ATOM 0 HG2 ARG B 28 4.291 -4.754 10.673 1.00 15.04 H new ATOM 0 HG3 ARG B 28 4.530 -5.702 12.127 1.00 15.04 H new ATOM 0 HD2 ARG B 28 2.255 -3.719 11.992 1.00 65.53 H new ATOM 0 HD3 ARG B 28 2.094 -5.276 11.206 1.00 65.53 H new ATOM 0 HE ARG B 28 3.025 -5.573 13.939 1.00 32.02 H new ATOM 0 HH11 ARG B 28 0.186 -4.964 11.932 1.00 23.43 H new ATOM 0 HH12 ARG B 28 -0.941 -5.619 13.124 1.00 23.43 H new ATOM 0 HH21 ARG B 28 1.571 -6.412 15.466 1.00 12.44 H new ATOM 0 HH22 ARG B 28 -0.161 -6.435 15.117 1.00 12.44 H new