USER MOD reduce.3.24.130724 H: found=0, std=0, add=392, rem=0, adj=9 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 CYS SG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 1 LYS N :NH3+ -153:sc= -0.689 (180deg=-1.72) USER MOD Single : B 1 LYS NZ :NH3+ 157:sc= 0 (180deg=-0.445) USER MOD Single : B 2 TYR OH : rot 180:sc= 0 USER MOD Single : B 5 THR OG1 : rot -156:sc= -0.819 USER MOD Single : B 6 THR OG1 : rot 90:sc= 0.696 USER MOD Single : B 8 HIS : no HD1:sc= -0.0557 X(o=-0.056,f=0) USER MOD Single : B 9 ASN : amide:sc= -2.76 X(o=-2.8,f=-2.5) USER MOD Single : B 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 15 THR OG1 : rot 180:sc= 0.00208 USER MOD Single : B 16 HIS : no HD1:sc= -0.823 K(o=-0.82,f=-1.6) USER MOD Single : B 22 ASN : amide:sc= -0.157 X(o=-0.16,f=0) 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 4.699 -0.046 -2.303 1.00 13.41 N ATOM 18 CA ALA A 2 6.132 0.059 -2.060 1.00 52.42 C ATOM 19 C ALA A 2 6.843 0.721 -3.236 1.00 41.15 C ATOM 20 O ALA A 2 7.657 0.095 -3.914 1.00 74.40 O ATOM 21 CB ALA A 2 6.724 -1.317 -1.792 1.00 54.34 C ATOM 0 HA ALA A 2 6.280 0.685 -1.180 1.00 52.42 H new ATOM 0 HB1 ALA A 2 7.795 -1.224 -1.612 1.00 54.34 H new ATOM 0 HB2 ALA A 2 6.246 -1.754 -0.916 1.00 54.34 H new ATOM 0 HB3 ALA A 2 6.556 -1.960 -2.656 1.00 54.34 H new ATOM 27 N ARG A 3 6.529 1.991 -3.471 1.00 33.15 N ATOM 28 CA ARG A 3 7.136 2.738 -4.566 1.00 73.43 C ATOM 29 C ARG A 3 7.878 3.964 -4.042 1.00 31.15 C ATOM 30 O ARG A 3 8.512 4.692 -4.805 1.00 61.11 O ATOM 31 CB ARG A 3 6.067 3.167 -5.573 1.00 33.51 C ATOM 32 CG ARG A 3 4.705 2.539 -5.321 1.00 73.33 C ATOM 33 CD ARG A 3 3.666 3.047 -6.308 1.00 73.42 C ATOM 34 NE ARG A 3 2.461 3.526 -5.635 1.00 32.31 N ATOM 35 CZ ARG A 3 2.381 4.702 -5.024 1.00 75.45 C ATOM 36 NH1 ARG A 3 3.428 5.515 -4.999 1.00 3.43 N ATOM 37 NH2 ARG A 3 1.250 5.068 -4.434 1.00 72.11 N ATOM 0 H ARG A 3 5.858 2.524 -2.918 1.00 33.15 H new ATOM 0 HA ARG A 3 7.854 2.086 -5.064 1.00 73.43 H new ATOM 0 HB2 ARG A 3 5.968 4.252 -5.545 1.00 33.51 H new ATOM 0 HB3 ARG A 3 6.399 2.903 -6.577 1.00 33.51 H new ATOM 0 HG2 ARG A 3 4.783 1.455 -5.399 1.00 73.33 H new ATOM 0 HG3 ARG A 3 4.382 2.763 -4.304 1.00 73.33 H new ATOM 0 HD2 ARG A 3 4.094 3.854 -6.902 1.00 73.42 H new ATOM 0 HD3 ARG A 3 3.401 2.247 -7.000 1.00 73.42 H new ATOM 0 HE ARG A 3 1.637 2.925 -5.635 1.00 32.31 H new ATOM 0 HH11 ARG A 3 4.300 5.238 -5.450 1.00 3.43 H new ATOM 0 HH12 ARG A 3 3.362 6.418 -4.528 1.00 3.43 H new ATOM 0 HH21 ARG A 3 0.442 4.446 -4.450 1.00 72.11 H new ATOM 0 HH22 ARG A 3 1.189 5.972 -3.965 1.00 72.11 H new ATOM 51 N GLY A 4 7.793 4.187 -2.734 1.00 70.31 N ATOM 52 CA GLY A 4 8.460 5.326 -2.131 1.00 10.21 C ATOM 53 C GLY A 4 9.704 4.928 -1.362 1.00 52.02 C ATOM 54 O GLY A 4 10.368 5.774 -0.762 1.00 44.44 O ATOM 0 H GLY A 4 7.274 3.599 -2.081 1.00 70.31 H new ATOM 0 HA2 GLY A 4 8.730 6.039 -2.910 1.00 10.21 H new ATOM 0 HA3 GLY A 4 7.768 5.835 -1.459 1.00 10.21 H new ATOM 58 N TRP A 5 10.021 3.639 -1.378 1.00 61.33 N ATOM 59 CA TRP A 5 11.193 3.130 -0.675 1.00 33.41 C ATOM 60 C TRP A 5 12.159 2.456 -1.643 1.00 33.12 C ATOM 61 O TRP A 5 13.353 2.341 -1.366 1.00 2.53 O ATOM 62 CB TRP A 5 10.772 2.142 0.414 1.00 62.22 C ATOM 63 CG TRP A 5 10.545 2.790 1.747 1.00 72.32 C ATOM 64 CD1 TRP A 5 10.307 4.114 1.985 1.00 13.45 C ATOM 65 CD2 TRP A 5 10.537 2.142 3.024 1.00 42.33 C ATOM 66 NE1 TRP A 5 10.151 4.327 3.334 1.00 43.43 N ATOM 67 CE2 TRP A 5 10.287 3.135 3.993 1.00 61.12 C ATOM 68 CE3 TRP A 5 10.715 0.821 3.443 1.00 73.12 C ATOM 69 CZ2 TRP A 5 10.212 2.844 5.352 1.00 3.41 C ATOM 70 CZ3 TRP A 5 10.640 0.535 4.793 1.00 2.35 C ATOM 71 CH2 TRP A 5 10.390 1.543 5.734 1.00 51.44 C ATOM 0 H TRP A 5 9.483 2.926 -1.870 1.00 61.33 H new ATOM 0 HA TRP A 5 11.702 3.975 -0.212 1.00 33.41 H new ATOM 0 HB2 TRP A 5 9.858 1.637 0.103 1.00 62.22 H new ATOM 0 HB3 TRP A 5 11.540 1.376 0.516 1.00 62.22 H new ATOM 0 HD1 TRP A 5 10.250 4.880 1.226 1.00 13.45 H new ATOM 0 HE1 TRP A 5 9.964 5.228 3.773 1.00 43.43 H new ATOM 0 HE3 TRP A 5 10.908 0.038 2.725 1.00 73.12 H new ATOM 0 HZ2 TRP A 5 10.020 3.619 6.080 1.00 3.41 H new ATOM 0 HZ3 TRP A 5 10.776 -0.482 5.128 1.00 2.35 H new ATOM 0 HH2 TRP A 5 10.337 1.287 6.782 1.00 51.44 H new ATOM 82 N LYS A 6 11.636 2.013 -2.782 1.00 3.24 N ATOM 83 CA LYS A 6 12.452 1.351 -3.793 1.00 74.20 C ATOM 84 C LYS A 6 12.392 2.104 -5.118 1.00 31.32 C ATOM 85 O LYS A 6 13.419 2.532 -5.646 1.00 13.24 O ATOM 86 CB LYS A 6 11.983 -0.091 -3.992 1.00 2.44 C ATOM 87 CG LYS A 6 12.524 -0.738 -5.255 1.00 34.54 C ATOM 88 CD LYS A 6 11.446 -0.881 -6.316 1.00 53.31 C ATOM 89 CE LYS A 6 10.972 -2.320 -6.439 1.00 14.41 C ATOM 90 NZ LYS A 6 9.724 -2.425 -7.244 1.00 55.14 N ATOM 0 H LYS A 6 10.650 2.101 -3.028 1.00 3.24 H new ATOM 0 HA LYS A 6 13.485 1.346 -3.445 1.00 74.20 H new ATOM 0 HB2 LYS A 6 12.287 -0.685 -3.130 1.00 2.44 H new ATOM 0 HB3 LYS A 6 10.894 -0.109 -4.023 1.00 2.44 H new ATOM 0 HG2 LYS A 6 13.345 -0.139 -5.648 1.00 34.54 H new ATOM 0 HG3 LYS A 6 12.932 -1.720 -5.015 1.00 34.54 H new ATOM 0 HD2 LYS A 6 10.601 -0.239 -6.067 1.00 53.31 H new ATOM 0 HD3 LYS A 6 11.832 -0.541 -7.277 1.00 53.31 H new ATOM 0 HE2 LYS A 6 11.754 -2.922 -6.901 1.00 14.41 H new ATOM 0 HE3 LYS A 6 10.799 -2.732 -5.445 1.00 14.41 H new ATOM 0 HZ1 LYS A 6 9.433 -3.422 -7.305 1.00 55.14 H new ATOM 0 HZ2 LYS A 6 8.970 -1.871 -6.790 1.00 55.14 H new ATOM 0 HZ3 LYS A 6 9.896 -2.056 -8.201 1.00 55.14 H new ATOM 104 N ARG A 7 11.185 2.264 -5.649 1.00 32.10 N ATOM 105 CA ARG A 7 10.992 2.966 -6.912 1.00 51.12 C ATOM 106 C ARG A 7 11.503 4.400 -6.820 1.00 71.40 C ATOM 107 O ARG A 7 12.367 4.814 -7.594 1.00 64.12 O ATOM 108 CB ARG A 7 9.513 2.964 -7.301 1.00 61.24 C ATOM 109 CG ARG A 7 9.004 1.605 -7.755 1.00 52.05 C ATOM 110 CD ARG A 7 7.671 1.722 -8.477 1.00 72.13 C ATOM 111 NE ARG A 7 7.781 1.370 -9.890 1.00 54.44 N ATOM 112 CZ ARG A 7 6.804 1.552 -10.771 1.00 23.54 C ATOM 113 NH1 ARG A 7 5.651 2.082 -10.387 1.00 13.44 N ATOM 114 NH2 ARG A 7 6.980 1.207 -12.040 1.00 31.51 N ATOM 0 H ARG A 7 10.325 1.917 -5.224 1.00 32.10 H new ATOM 0 HA ARG A 7 11.563 2.444 -7.680 1.00 51.12 H new ATOM 0 HB2 ARG A 7 8.921 3.298 -6.449 1.00 61.24 H new ATOM 0 HB3 ARG A 7 9.356 3.687 -8.101 1.00 61.24 H new ATOM 0 HG2 ARG A 7 9.737 1.143 -8.416 1.00 52.05 H new ATOM 0 HG3 ARG A 7 8.895 0.949 -6.891 1.00 52.05 H new ATOM 0 HD2 ARG A 7 6.940 1.071 -7.997 1.00 72.13 H new ATOM 0 HD3 ARG A 7 7.298 2.742 -8.386 1.00 72.13 H new ATOM 0 HE ARG A 7 8.656 0.962 -10.218 1.00 54.44 H new ATOM 0 HH11 ARG A 7 5.513 2.351 -9.413 1.00 13.44 H new ATOM 0 HH12 ARG A 7 4.902 2.221 -11.066 1.00 13.44 H new ATOM 0 HH21 ARG A 7 7.867 0.801 -12.340 1.00 31.51 H new ATOM 0 HH22 ARG A 7 6.229 1.347 -12.716 1.00 31.51 H new ATOM 128 N LYS A 8 10.963 5.156 -5.870 1.00 52.25 N ATOM 129 CA LYS A 8 11.363 6.544 -5.674 1.00 52.20 C ATOM 130 C LYS A 8 12.872 6.653 -5.478 1.00 54.05 C ATOM 131 O LYS A 8 13.598 7.058 -6.387 1.00 5.32 O ATOM 132 CB LYS A 8 10.637 7.141 -4.467 1.00 32.22 C ATOM 133 CG LYS A 8 9.270 7.714 -4.801 1.00 51.41 C ATOM 134 CD LYS A 8 9.373 8.853 -5.802 1.00 1.11 C ATOM 135 CE LYS A 8 8.994 10.184 -5.172 1.00 32.10 C ATOM 136 NZ LYS A 8 9.937 11.270 -5.559 1.00 63.32 N ATOM 0 H LYS A 8 10.246 4.830 -5.223 1.00 52.25 H new ATOM 0 HA LYS A 8 11.089 7.104 -6.568 1.00 52.20 H new ATOM 0 HB2 LYS A 8 10.522 6.370 -3.705 1.00 32.22 H new ATOM 0 HB3 LYS A 8 11.255 7.927 -4.034 1.00 32.22 H new ATOM 0 HG2 LYS A 8 8.634 6.928 -5.207 1.00 51.41 H new ATOM 0 HG3 LYS A 8 8.792 8.072 -3.889 1.00 51.41 H new ATOM 0 HD2 LYS A 8 10.391 8.909 -6.188 1.00 1.11 H new ATOM 0 HD3 LYS A 8 8.720 8.652 -6.652 1.00 1.11 H new ATOM 0 HE2 LYS A 8 7.983 10.455 -5.477 1.00 32.10 H new ATOM 0 HE3 LYS A 8 8.983 10.082 -4.087 1.00 32.10 H new ATOM 0 HZ1 LYS A 8 9.644 12.161 -5.109 1.00 63.32 H new ATOM 0 HZ2 LYS A 8 10.898 11.024 -5.246 1.00 63.32 H new ATOM 0 HZ3 LYS A 8 9.929 11.385 -6.593 1.00 63.32 H new ATOM 150 N CYS A 9 13.337 6.287 -4.289 1.00 13.33 N ATOM 151 CA CYS A 9 14.761 6.343 -3.974 1.00 75.22 C ATOM 152 C CYS A 9 15.291 4.961 -3.610 1.00 63.21 C ATOM 153 O CYS A 9 14.810 4.308 -2.683 1.00 2.11 O ATOM 154 CB CYS A 9 15.012 7.319 -2.825 1.00 51.45 C ATOM 155 SG CYS A 9 16.217 8.612 -3.204 1.00 72.55 S ATOM 0 H CYS A 9 12.750 5.948 -3.527 1.00 13.33 H new ATOM 0 HA CYS A 9 15.291 6.693 -4.860 1.00 75.22 H new ATOM 0 HB2 CYS A 9 14.068 7.787 -2.548 1.00 51.45 H new ATOM 0 HB3 CYS A 9 15.357 6.759 -1.956 1.00 51.45 H new ATOM 0 HG CYS A 9 16.359 9.389 -2.171 1.00 72.55 H new ATOM 161 N PRO A 10 16.307 4.501 -4.356 1.00 12.51 N ATOM 162 CA PRO A 10 16.925 3.191 -4.130 1.00 1.22 C ATOM 163 C PRO A 10 17.726 3.144 -2.834 1.00 55.43 C ATOM 164 O PRO A 10 18.783 2.513 -2.767 1.00 32.12 O ATOM 165 CB PRO A 10 17.851 3.023 -5.337 1.00 10.31 C ATOM 166 CG PRO A 10 18.161 4.413 -5.773 1.00 12.21 C ATOM 167 CD PRO A 10 16.931 5.225 -5.476 1.00 74.31 C ATOM 0 HA PRO A 10 16.181 2.401 -4.033 1.00 1.22 H new ATOM 0 HB2 PRO A 10 18.758 2.481 -5.068 1.00 10.31 H new ATOM 0 HB3 PRO A 10 17.366 2.457 -6.133 1.00 10.31 H new ATOM 0 HG2 PRO A 10 19.026 4.806 -5.239 1.00 12.21 H new ATOM 0 HG3 PRO A 10 18.402 4.444 -6.836 1.00 12.21 H new ATOM 0 HD2 PRO A 10 17.182 6.250 -5.202 1.00 74.31 H new ATOM 0 HD3 PRO A 10 16.267 5.279 -6.339 1.00 74.31 H new ATOM 175 N LEU A 11 17.218 3.813 -1.805 1.00 64.02 N ATOM 176 CA LEU A 11 17.887 3.847 -0.509 1.00 14.22 C ATOM 177 C LEU A 11 17.463 2.662 0.354 1.00 21.33 C ATOM 178 O LEU A 11 18.263 2.117 1.115 1.00 21.30 O ATOM 179 CB LEU A 11 17.573 5.157 0.215 1.00 11.33 C ATOM 180 CG LEU A 11 18.307 6.398 -0.296 1.00 2.44 C ATOM 181 CD1 LEU A 11 17.684 7.661 0.280 1.00 43.10 C ATOM 182 CD2 LEU A 11 19.786 6.325 0.051 1.00 20.43 C ATOM 0 H LEU A 11 16.345 4.339 -1.843 1.00 64.02 H new ATOM 0 HA LEU A 11 18.961 3.782 -0.681 1.00 14.22 H new ATOM 0 HB2 LEU A 11 16.501 5.339 0.146 1.00 11.33 H new ATOM 0 HB3 LEU A 11 17.807 5.030 1.272 1.00 11.33 H new ATOM 0 HG LEU A 11 18.211 6.432 -1.381 1.00 2.44 H new ATOM 0 HD11 LEU A 11 18.219 8.534 -0.094 1.00 43.10 H new ATOM 0 HD12 LEU A 11 16.638 7.720 -0.020 1.00 43.10 H new ATOM 0 HD13 LEU A 11 17.748 7.635 1.368 1.00 43.10 H new ATOM 0 HD21 LEU A 11 20.291 7.216 -0.321 1.00 20.43 H new ATOM 0 HD22 LEU A 11 19.903 6.266 1.133 1.00 20.43 H new ATOM 0 HD23 LEU A 11 20.225 5.440 -0.410 1.00 20.43 H new ATOM 194 N PHE A 12 16.201 2.267 0.227 1.00 11.02 N ATOM 195 CA PHE A 12 15.670 1.146 0.995 1.00 34.33 C ATOM 196 C PHE A 12 15.362 -0.039 0.084 1.00 45.21 C ATOM 197 O PHE A 12 15.339 -1.187 0.527 1.00 24.04 O ATOM 198 CB PHE A 12 14.406 1.568 1.747 1.00 13.34 C ATOM 199 CG PHE A 12 14.054 0.655 2.886 1.00 4.12 C ATOM 200 CD1 PHE A 12 14.312 1.030 4.195 1.00 2.30 C ATOM 201 CD2 PHE A 12 13.466 -0.577 2.650 1.00 65.34 C ATOM 202 CE1 PHE A 12 13.990 0.193 5.248 1.00 11.25 C ATOM 203 CE2 PHE A 12 13.141 -1.417 3.697 1.00 3.54 C ATOM 204 CZ PHE A 12 13.404 -1.033 4.997 1.00 51.12 C ATOM 0 H PHE A 12 15.527 2.706 -0.400 1.00 11.02 H new ATOM 0 HA PHE A 12 16.428 0.840 1.716 1.00 34.33 H new ATOM 0 HB2 PHE A 12 14.542 2.579 2.131 1.00 13.34 H new ATOM 0 HB3 PHE A 12 13.571 1.602 1.047 1.00 13.34 H new ATOM 0 HD1 PHE A 12 14.770 1.987 4.395 1.00 2.30 H new ATOM 0 HD2 PHE A 12 13.259 -0.884 1.635 1.00 65.34 H new ATOM 0 HE1 PHE A 12 14.196 0.497 6.264 1.00 11.25 H new ATOM 0 HE2 PHE A 12 12.681 -2.374 3.499 1.00 3.54 H new ATOM 0 HZ PHE A 12 13.152 -1.690 5.816 1.00 51.12 H new ATOM 214 N GLY A 13 15.125 0.249 -1.193 1.00 14.50 N ATOM 215 CA GLY A 13 14.822 -0.801 -2.146 1.00 33.21 C ATOM 216 C GLY A 13 16.029 -1.660 -2.467 1.00 74.54 C ATOM 217 O GLY A 13 16.492 -2.433 -1.628 1.00 14.33 O ATOM 0 H GLY A 13 15.138 1.191 -1.583 1.00 14.50 H new ATOM 0 HA2 GLY A 13 14.027 -1.431 -1.747 1.00 33.21 H new ATOM 0 HA3 GLY A 13 14.443 -0.354 -3.065 1.00 33.21 H new ATOM 221 N LYS A 14 16.540 -1.527 -3.687 1.00 41.12 N ATOM 222 CA LYS A 14 17.700 -2.296 -4.119 1.00 51.14 C ATOM 223 C LYS A 14 18.904 -2.014 -3.225 1.00 23.01 C ATOM 224 O LYS A 14 19.827 -2.822 -3.136 1.00 54.32 O ATOM 225 CB LYS A 14 18.043 -1.966 -5.573 1.00 62.33 C ATOM 226 CG LYS A 14 18.305 -0.490 -5.817 1.00 44.41 C ATOM 227 CD LYS A 14 17.839 -0.063 -7.199 1.00 60.34 C ATOM 228 CE LYS A 14 16.321 -0.046 -7.296 1.00 14.15 C ATOM 229 NZ LYS A 14 15.838 0.995 -8.247 1.00 25.52 N ATOM 0 H LYS A 14 16.168 -0.893 -4.394 1.00 41.12 H new ATOM 0 HA LYS A 14 17.452 -3.355 -4.041 1.00 51.14 H new ATOM 0 HB2 LYS A 14 18.924 -2.536 -5.868 1.00 62.33 H new ATOM 0 HB3 LYS A 14 17.223 -2.292 -6.214 1.00 62.33 H new ATOM 0 HG2 LYS A 14 17.791 0.102 -5.060 1.00 44.41 H new ATOM 0 HG3 LYS A 14 19.371 -0.286 -5.712 1.00 44.41 H new ATOM 0 HD2 LYS A 14 18.230 0.929 -7.425 1.00 60.34 H new ATOM 0 HD3 LYS A 14 18.245 -0.744 -7.947 1.00 60.34 H new ATOM 0 HE2 LYS A 14 15.967 -1.025 -7.618 1.00 14.15 H new ATOM 0 HE3 LYS A 14 15.896 0.138 -6.309 1.00 14.15 H new ATOM 0 HZ1 LYS A 14 14.799 0.975 -8.285 1.00 25.52 H new ATOM 0 HZ2 LYS A 14 16.155 1.932 -7.926 1.00 25.52 H new ATOM 0 HZ3 LYS A 14 16.223 0.805 -9.194 1.00 25.52 H new ATOM 243 N GLY A 15 18.886 -0.861 -2.562 1.00 20.24 N ATOM 244 CA GLY A 15 19.980 -0.494 -1.682 1.00 62.31 C ATOM 245 C GLY A 15 19.730 -0.903 -0.244 1.00 61.43 C ATOM 246 O GLY A 15 20.304 -0.330 0.680 1.00 13.30 O ATOM 0 H GLY A 15 18.133 -0.175 -2.619 1.00 20.24 H new ATOM 0 HA2 GLY A 15 20.899 -0.962 -2.035 1.00 62.31 H new ATOM 0 HA3 GLY A 15 20.133 0.584 -1.728 1.00 62.31 H new ATOM 250 N GLY A 16 18.868 -1.897 -0.055 1.00 32.43 N ATOM 251 CA GLY A 16 18.556 -2.364 1.285 1.00 50.35 C ATOM 252 C GLY A 16 19.793 -2.779 2.056 1.00 62.11 C ATOM 253 O GLY A 16 20.377 -3.827 1.788 1.00 73.03 O ATOM 0 H GLY A 16 18.380 -2.388 -0.804 1.00 32.43 H new ATOM 0 HA2 GLY A 16 18.039 -1.574 1.831 1.00 50.35 H new ATOM 0 HA3 GLY A 16 17.870 -3.209 1.222 1.00 50.35 H new ATOM 258 N LYS B 1 17.524 6.202 5.969 1.00 31.34 N ATOM 259 CA LYS B 1 17.518 5.430 4.732 1.00 44.14 C ATOM 260 C LYS B 1 16.091 5.111 4.297 1.00 65.23 C ATOM 261 O LYS B 1 15.858 4.666 3.173 1.00 5.03 O ATOM 262 CB LYS B 1 18.309 4.133 4.911 1.00 44.12 C ATOM 263 CG LYS B 1 19.807 4.348 5.037 1.00 74.30 C ATOM 264 CD LYS B 1 20.506 4.203 3.695 1.00 52.42 C ATOM 265 CE LYS B 1 21.862 4.893 3.696 1.00 64.04 C ATOM 266 NZ LYS B 1 21.748 6.339 3.356 1.00 31.23 N ATOM 0 H1 LYS B 1 18.386 6.782 6.012 1.00 31.34 H new ATOM 0 H2 LYS B 1 16.688 6.821 5.996 1.00 31.34 H new ATOM 0 H3 LYS B 1 17.502 5.554 6.782 1.00 31.34 H new ATOM 0 HA LYS B 1 17.991 6.032 3.956 1.00 44.14 H new ATOM 0 HB2 LYS B 1 17.948 3.617 5.801 1.00 44.12 H new ATOM 0 HB3 LYS B 1 18.114 3.478 4.062 1.00 44.12 H new ATOM 0 HG2 LYS B 1 20.000 5.341 5.443 1.00 74.30 H new ATOM 0 HG3 LYS B 1 20.221 3.628 5.743 1.00 74.30 H new ATOM 0 HD2 LYS B 1 20.635 3.146 3.463 1.00 52.42 H new ATOM 0 HD3 LYS B 1 19.881 4.628 2.910 1.00 52.42 H new ATOM 0 HE2 LYS B 1 22.323 4.786 4.678 1.00 64.04 H new ATOM 0 HE3 LYS B 1 22.520 4.402 2.979 1.00 64.04 H new ATOM 0 HZ1 LYS B 1 22.573 6.850 3.731 1.00 31.23 H new ATOM 0 HZ2 LYS B 1 21.712 6.451 2.323 1.00 31.23 H new ATOM 0 HZ3 LYS B 1 20.880 6.727 3.777 1.00 31.23 H new ATOM 280 N TYR B 2 15.138 5.344 5.194 1.00 75.14 N ATOM 281 CA TYR B 2 13.734 5.080 4.903 1.00 71.03 C ATOM 282 C TYR B 2 12.903 6.353 5.030 1.00 30.14 C ATOM 283 O TYR B 2 12.109 6.678 4.148 1.00 43.21 O ATOM 284 CB TYR B 2 13.189 4.006 5.846 1.00 75.24 C ATOM 285 CG TYR B 2 14.008 3.834 7.106 1.00 1.33 C ATOM 286 CD1 TYR B 2 13.788 4.640 8.216 1.00 52.52 C ATOM 287 CD2 TYR B 2 15.003 2.866 7.184 1.00 53.11 C ATOM 288 CE1 TYR B 2 14.535 4.487 9.368 1.00 52.33 C ATOM 289 CE2 TYR B 2 15.752 2.706 8.333 1.00 53.34 C ATOM 290 CZ TYR B 2 15.515 3.519 9.422 1.00 54.44 C ATOM 291 OH TYR B 2 16.261 3.362 10.568 1.00 12.44 O ATOM 0 H TYR B 2 15.313 5.715 6.128 1.00 75.14 H new ATOM 0 HA TYR B 2 13.663 4.722 3.876 1.00 71.03 H new ATOM 0 HB2 TYR B 2 12.165 4.261 6.120 1.00 75.24 H new ATOM 0 HB3 TYR B 2 13.150 3.055 5.316 1.00 75.24 H new ATOM 0 HD1 TYR B 2 13.020 5.399 8.178 1.00 52.52 H new ATOM 0 HD2 TYR B 2 15.193 2.229 6.333 1.00 53.11 H new ATOM 0 HE1 TYR B 2 14.352 5.122 10.222 1.00 52.33 H new ATOM 0 HE2 TYR B 2 16.520 1.948 8.379 1.00 53.34 H new ATOM 0 HH TYR B 2 16.907 2.636 10.441 1.00 12.44 H new ATOM 301 N GLU B 3 13.094 7.069 6.133 1.00 15.12 N ATOM 302 CA GLU B 3 12.361 8.307 6.377 1.00 51.41 C ATOM 303 C GLU B 3 12.539 9.280 5.215 1.00 1.44 C ATOM 304 O GLU B 3 11.569 9.857 4.721 1.00 53.22 O ATOM 305 CB GLU B 3 12.834 8.957 7.678 1.00 2.21 C ATOM 306 CG GLU B 3 14.338 9.156 7.748 1.00 13.10 C ATOM 307 CD GLU B 3 14.894 8.920 9.139 1.00 31.14 C ATOM 308 OE1 GLU B 3 15.393 9.889 9.751 1.00 20.33 O ATOM 309 OE2 GLU B 3 14.831 7.769 9.616 1.00 74.41 O ATOM 0 H GLU B 3 13.749 6.814 6.872 1.00 15.12 H new ATOM 0 HA GLU B 3 11.302 8.063 6.466 1.00 51.41 H new ATOM 0 HB2 GLU B 3 12.343 9.923 7.791 1.00 2.21 H new ATOM 0 HB3 GLU B 3 12.518 8.339 8.519 1.00 2.21 H new ATOM 0 HG2 GLU B 3 14.823 8.477 7.047 1.00 13.10 H new ATOM 0 HG3 GLU B 3 14.582 10.170 7.431 1.00 13.10 H new ATOM 316 N ILE B 4 13.783 9.458 4.785 1.00 62.15 N ATOM 317 CA ILE B 4 14.088 10.362 3.682 1.00 62.13 C ATOM 318 C ILE B 4 13.550 9.818 2.362 1.00 24.44 C ATOM 319 O ILE B 4 13.608 10.489 1.331 1.00 45.51 O ATOM 320 CB ILE B 4 15.604 10.594 3.547 1.00 62.42 C ATOM 321 CG1 ILE B 4 16.260 9.422 2.818 1.00 73.21 C ATOM 322 CG2 ILE B 4 16.233 10.792 4.919 1.00 5.44 C ATOM 323 CD1 ILE B 4 16.059 8.091 3.509 1.00 14.42 C ATOM 0 H ILE B 4 14.596 8.989 5.183 1.00 62.15 H new ATOM 0 HA ILE B 4 13.602 11.311 3.908 1.00 62.13 H new ATOM 0 HB ILE B 4 15.767 11.498 2.960 1.00 62.42 H new ATOM 0 HG12 ILE B 4 15.857 9.362 1.807 1.00 73.21 H new ATOM 0 HG13 ILE B 4 17.329 9.616 2.724 1.00 73.21 H new ATOM 0 HG21 ILE B 4 17.305 10.955 4.808 1.00 5.44 H new ATOM 0 HG22 ILE B 4 15.783 11.658 5.404 1.00 5.44 H new ATOM 0 HG23 ILE B 4 16.062 9.905 5.529 1.00 5.44 H new ATOM 0 HD11 ILE B 4 16.551 7.305 2.936 1.00 14.42 H new ATOM 0 HD12 ILE B 4 16.488 8.132 4.510 1.00 14.42 H new ATOM 0 HD13 ILE B 4 14.993 7.875 3.579 1.00 14.42 H new ATOM 335 N THR B 5 13.024 8.597 2.401 1.00 4.24 N ATOM 336 CA THR B 5 12.475 7.964 1.209 1.00 23.03 C ATOM 337 C THR B 5 10.953 8.046 1.195 1.00 44.35 C ATOM 338 O THR B 5 10.337 8.160 0.135 1.00 1.32 O ATOM 339 CB THR B 5 12.899 6.486 1.113 1.00 35.34 C ATOM 340 OG1 THR B 5 13.835 6.176 2.151 1.00 65.03 O ATOM 341 CG2 THR B 5 13.521 6.188 -0.244 1.00 21.53 C ATOM 0 H THR B 5 12.967 8.028 3.245 1.00 4.24 H new ATOM 0 HA THR B 5 12.873 8.505 0.351 1.00 23.03 H new ATOM 0 HB THR B 5 12.009 5.868 1.231 1.00 35.34 H new ATOM 0 HG1 THR B 5 14.374 5.402 1.885 1.00 65.03 H new ATOM 0 HG21 THR B 5 13.812 5.139 -0.288 1.00 21.53 H new ATOM 0 HG22 THR B 5 12.796 6.397 -1.030 1.00 21.53 H new ATOM 0 HG23 THR B 5 14.401 6.815 -0.387 1.00 21.53 H new ATOM 349 N THR B 6 10.350 7.988 2.378 1.00 63.53 N ATOM 350 CA THR B 6 8.899 8.055 2.501 1.00 43.54 C ATOM 351 C THR B 6 8.432 9.490 2.714 1.00 22.11 C ATOM 352 O THR B 6 7.400 9.901 2.184 1.00 50.31 O ATOM 353 CB THR B 6 8.394 7.184 3.666 1.00 64.24 C ATOM 354 OG1 THR B 6 9.497 6.748 4.467 1.00 44.33 O ATOM 355 CG2 THR B 6 7.628 5.976 3.146 1.00 74.41 C ATOM 0 H THR B 6 10.844 7.895 3.265 1.00 63.53 H new ATOM 0 HA THR B 6 8.484 7.676 1.567 1.00 43.54 H new ATOM 0 HB THR B 6 7.720 7.787 4.275 1.00 64.24 H new ATOM 0 HG1 THR B 6 9.665 7.403 5.177 1.00 44.33 H new ATOM 0 HG21 THR B 6 7.281 5.376 3.987 1.00 74.41 H new ATOM 0 HG22 THR B 6 6.771 6.312 2.562 1.00 74.41 H new ATOM 0 HG23 THR B 6 8.283 5.374 2.516 1.00 74.41 H new ATOM 363 N ILE B 7 9.198 10.248 3.492 1.00 34.42 N ATOM 364 CA ILE B 7 8.862 11.638 3.774 1.00 4.31 C ATOM 365 C ILE B 7 8.980 12.496 2.518 1.00 21.24 C ATOM 366 O ILE B 7 8.165 13.390 2.286 1.00 21.14 O ATOM 367 CB ILE B 7 9.769 12.225 4.870 1.00 44.31 C ATOM 368 CG1 ILE B 7 9.612 11.435 6.171 1.00 24.42 C ATOM 369 CG2 ILE B 7 9.446 13.695 5.094 1.00 73.41 C ATOM 370 CD1 ILE B 7 10.640 11.791 7.222 1.00 40.12 C ATOM 0 H ILE B 7 10.056 9.923 3.938 1.00 34.42 H new ATOM 0 HA ILE B 7 7.830 11.649 4.124 1.00 4.31 H new ATOM 0 HB ILE B 7 10.806 12.147 4.543 1.00 44.31 H new ATOM 0 HG12 ILE B 7 8.615 11.611 6.575 1.00 24.42 H new ATOM 0 HG13 ILE B 7 9.683 10.370 5.951 1.00 24.42 H new ATOM 0 HG21 ILE B 7 10.096 14.096 5.872 1.00 73.41 H new ATOM 0 HG22 ILE B 7 9.605 14.248 4.168 1.00 73.41 H new ATOM 0 HG23 ILE B 7 8.406 13.796 5.403 1.00 73.41 H new ATOM 0 HD11 ILE B 7 10.468 11.193 8.117 1.00 40.12 H new ATOM 0 HD12 ILE B 7 11.639 11.589 6.837 1.00 40.12 H new ATOM 0 HD13 ILE B 7 10.554 12.849 7.471 1.00 40.12 H new ATOM 382 N HIS B 8 9.998 12.218 1.710 1.00 32.25 N ATOM 383 CA HIS B 8 10.220 12.963 0.476 1.00 74.41 C ATOM 384 C HIS B 8 9.263 12.500 -0.618 1.00 43.21 C ATOM 385 O HIS B 8 9.247 13.054 -1.717 1.00 13.54 O ATOM 386 CB HIS B 8 11.666 12.795 0.009 1.00 44.20 C ATOM 387 CG HIS B 8 12.425 14.084 -0.065 1.00 64.53 C ATOM 388 ND1 HIS B 8 13.684 14.249 0.473 1.00 70.32 N ATOM 389 CD2 HIS B 8 12.097 15.275 -0.620 1.00 63.12 C ATOM 390 CE1 HIS B 8 14.096 15.484 0.253 1.00 33.42 C ATOM 391 NE2 HIS B 8 13.152 16.128 -0.409 1.00 62.24 N ATOM 0 H HIS B 8 10.682 11.482 1.888 1.00 32.25 H new ATOM 0 HA HIS B 8 10.030 14.017 0.677 1.00 74.41 H new ATOM 0 HB2 HIS B 8 12.182 12.117 0.689 1.00 44.20 H new ATOM 0 HB3 HIS B 8 11.669 12.324 -0.974 1.00 44.20 H new ATOM 0 HD2 HIS B 8 11.176 15.510 -1.133 1.00 63.12 H new ATOM 0 HE1 HIS B 8 15.045 15.898 0.562 1.00 33.42 H new ATOM 0 HE2 HIS B 8 13.199 17.100 -0.714 1.00 62.24 H new ATOM 399 N ASN B 9 8.466 11.482 -0.310 1.00 60.42 N ATOM 400 CA ASN B 9 7.506 10.945 -1.267 1.00 0.42 C ATOM 401 C ASN B 9 6.078 11.106 -0.755 1.00 22.32 C ATOM 402 O ASN B 9 5.117 10.784 -1.454 1.00 75.41 O ATOM 403 CB ASN B 9 7.798 9.468 -1.539 1.00 60.52 C ATOM 404 CG ASN B 9 6.799 8.847 -2.496 1.00 42.41 C ATOM 405 OD1 ASN B 9 6.316 7.738 -2.273 1.00 11.41 O ATOM 406 ND2 ASN B 9 6.485 9.564 -3.570 1.00 30.03 N ATOM 0 H ASN B 9 8.466 11.012 0.595 1.00 60.42 H new ATOM 0 HA ASN B 9 7.605 11.506 -2.196 1.00 0.42 H new ATOM 0 HB2 ASN B 9 8.802 9.369 -1.952 1.00 60.52 H new ATOM 0 HB3 ASN B 9 7.785 8.919 -0.598 1.00 60.52 H new ATOM 0 HD21 ASN B 9 5.818 9.199 -4.250 1.00 30.03 H new ATOM 0 HD22 ASN B 9 6.911 10.480 -3.714 1.00 30.03 H new ATOM 413 N LEU B 10 5.948 11.608 0.468 1.00 12.12 N ATOM 414 CA LEU B 10 4.636 11.814 1.075 1.00 31.05 C ATOM 415 C LEU B 10 4.422 13.283 1.422 1.00 32.23 C ATOM 416 O LEU B 10 3.290 13.727 1.617 1.00 13.21 O ATOM 417 CB LEU B 10 4.494 10.954 2.332 1.00 41.42 C ATOM 418 CG LEU B 10 4.861 11.631 3.652 1.00 74.24 C ATOM 419 CD1 LEU B 10 3.630 12.253 4.293 1.00 22.24 C ATOM 420 CD2 LEU B 10 5.511 10.634 4.600 1.00 43.22 C ATOM 0 H LEU B 10 6.734 11.880 1.059 1.00 12.12 H new ATOM 0 HA LEU B 10 3.877 11.517 0.352 1.00 31.05 H new ATOM 0 HB2 LEU B 10 3.462 10.610 2.398 1.00 41.42 H new ATOM 0 HB3 LEU B 10 5.119 10.068 2.215 1.00 41.42 H new ATOM 0 HG LEU B 10 5.578 12.425 3.444 1.00 74.24 H new ATOM 0 HD11 LEU B 10 3.911 12.730 5.232 1.00 22.24 H new ATOM 0 HD12 LEU B 10 3.206 12.998 3.620 1.00 22.24 H new ATOM 0 HD13 LEU B 10 2.890 11.477 4.488 1.00 22.24 H new ATOM 0 HD21 LEU B 10 5.766 11.134 5.535 1.00 43.22 H new ATOM 0 HD22 LEU B 10 4.817 9.818 4.802 1.00 43.22 H new ATOM 0 HD23 LEU B 10 6.417 10.235 4.143 1.00 43.22 H new ATOM 432 N PHE B 11 5.516 14.034 1.497 1.00 40.31 N ATOM 433 CA PHE B 11 5.448 15.454 1.820 1.00 11.11 C ATOM 434 C PHE B 11 4.443 16.169 0.921 1.00 24.41 C ATOM 435 O PHE B 11 3.894 17.207 1.289 1.00 61.42 O ATOM 436 CB PHE B 11 6.828 16.099 1.674 1.00 34.23 C ATOM 437 CG PHE B 11 7.378 16.636 2.965 1.00 65.12 C ATOM 438 CD1 PHE B 11 8.010 17.867 3.004 1.00 12.41 C ATOM 439 CD2 PHE B 11 7.263 15.909 4.138 1.00 35.22 C ATOM 440 CE1 PHE B 11 8.517 18.365 4.190 1.00 72.21 C ATOM 441 CE2 PHE B 11 7.767 16.400 5.327 1.00 61.44 C ATOM 442 CZ PHE B 11 8.396 17.630 5.353 1.00 50.12 C ATOM 0 H PHE B 11 6.460 13.682 1.338 1.00 40.31 H new ATOM 0 HA PHE B 11 5.117 15.550 2.854 1.00 11.11 H new ATOM 0 HB2 PHE B 11 7.523 15.363 1.270 1.00 34.23 H new ATOM 0 HB3 PHE B 11 6.766 16.911 0.949 1.00 34.23 H new ATOM 0 HD1 PHE B 11 8.108 18.445 2.097 1.00 12.41 H new ATOM 0 HD2 PHE B 11 6.773 14.946 4.123 1.00 35.22 H new ATOM 0 HE1 PHE B 11 9.007 19.327 4.207 1.00 72.21 H new ATOM 0 HE2 PHE B 11 7.669 15.823 6.235 1.00 61.44 H new ATOM 0 HZ PHE B 11 8.792 18.016 6.281 1.00 50.12 H new ATOM 452 N ARG B 12 4.209 15.604 -0.259 1.00 1.31 N ATOM 453 CA ARG B 12 3.271 16.188 -1.211 1.00 12.33 C ATOM 454 C ARG B 12 1.889 16.348 -0.586 1.00 13.44 C ATOM 455 O ARG B 12 1.085 17.169 -1.030 1.00 72.44 O ATOM 456 CB ARG B 12 3.178 15.316 -2.466 1.00 53.25 C ATOM 457 CG ARG B 12 4.479 15.230 -3.247 1.00 31.52 C ATOM 458 CD ARG B 12 4.228 14.929 -4.715 1.00 15.12 C ATOM 459 NE ARG B 12 4.284 16.135 -5.538 1.00 35.11 N ATOM 460 CZ ARG B 12 4.048 16.144 -6.845 1.00 0.10 C ATOM 461 NH1 ARG B 12 3.740 15.018 -7.475 1.00 63.31 N ATOM 462 NH2 ARG B 12 4.118 17.281 -7.526 1.00 51.11 N ATOM 0 H ARG B 12 4.655 14.744 -0.578 1.00 1.31 H new ATOM 0 HA ARG B 12 3.640 17.175 -1.488 1.00 12.33 H new ATOM 0 HB2 ARG B 12 2.870 14.311 -2.177 1.00 53.25 H new ATOM 0 HB3 ARG B 12 2.399 15.713 -3.117 1.00 53.25 H new ATOM 0 HG2 ARG B 12 5.023 16.170 -3.155 1.00 31.52 H new ATOM 0 HG3 ARG B 12 5.111 14.453 -2.818 1.00 31.52 H new ATOM 0 HD2 ARG B 12 4.969 14.213 -5.070 1.00 15.12 H new ATOM 0 HD3 ARG B 12 3.251 14.459 -4.827 1.00 15.12 H new ATOM 0 HE ARG B 12 4.517 17.018 -5.084 1.00 35.11 H new ATOM 0 HH11 ARG B 12 3.684 14.142 -6.956 1.00 63.31 H new ATOM 0 HH12 ARG B 12 3.559 15.028 -8.479 1.00 63.31 H new ATOM 0 HH21 ARG B 12 4.353 18.150 -7.046 1.00 51.11 H new ATOM 0 HH22 ARG B 12 3.937 17.286 -8.530 1.00 51.11 H new ATOM 476 N LYS B 13 1.617 15.558 0.447 1.00 11.54 N ATOM 477 CA LYS B 13 0.333 15.611 1.135 1.00 32.10 C ATOM 478 C LYS B 13 0.467 16.309 2.484 1.00 13.04 C ATOM 479 O LYS B 13 0.056 17.459 2.644 1.00 24.23 O ATOM 480 CB LYS B 13 -0.222 14.198 1.333 1.00 12.11 C ATOM 481 CG LYS B 13 -0.996 13.676 0.136 1.00 23.41 C ATOM 482 CD LYS B 13 -2.058 12.673 0.552 1.00 13.50 C ATOM 483 CE LYS B 13 -3.348 13.366 0.964 1.00 25.31 C ATOM 484 NZ LYS B 13 -4.353 12.401 1.491 1.00 72.55 N ATOM 0 H LYS B 13 2.270 14.872 0.826 1.00 11.54 H new ATOM 0 HA LYS B 13 -0.359 16.183 0.517 1.00 32.10 H new ATOM 0 HB2 LYS B 13 0.604 13.519 1.546 1.00 12.11 H new ATOM 0 HB3 LYS B 13 -0.873 14.192 2.207 1.00 12.11 H new ATOM 0 HG2 LYS B 13 -1.466 14.510 -0.386 1.00 23.41 H new ATOM 0 HG3 LYS B 13 -0.307 13.207 -0.567 1.00 23.41 H new ATOM 0 HD2 LYS B 13 -2.258 11.990 -0.274 1.00 13.50 H new ATOM 0 HD3 LYS B 13 -1.686 12.071 1.381 1.00 13.50 H new ATOM 0 HE2 LYS B 13 -3.130 14.115 1.725 1.00 25.31 H new ATOM 0 HE3 LYS B 13 -3.766 13.894 0.107 1.00 25.31 H new ATOM 0 HZ1 LYS B 13 -5.217 12.913 1.761 1.00 72.55 H new ATOM 0 HZ2 LYS B 13 -4.580 11.701 0.757 1.00 72.55 H new ATOM 0 HZ3 LYS B 13 -3.964 11.915 2.324 1.00 72.55 H new ATOM 498 N LEU B 14 1.047 15.608 3.453 1.00 52.22 N ATOM 499 CA LEU B 14 1.237 16.162 4.789 1.00 14.12 C ATOM 500 C LEU B 14 2.721 16.276 5.125 1.00 60.32 C ATOM 501 O LEU B 14 3.480 16.936 4.416 1.00 12.42 O ATOM 502 CB LEU B 14 0.533 15.289 5.829 1.00 51.34 C ATOM 503 CG LEU B 14 -0.969 15.082 5.626 1.00 62.44 C ATOM 504 CD1 LEU B 14 -1.250 13.670 5.137 1.00 62.31 C ATOM 505 CD2 LEU B 14 -1.725 15.362 6.917 1.00 63.30 C ATOM 0 H LEU B 14 1.393 14.656 3.338 1.00 52.22 H new ATOM 0 HA LEU B 14 0.801 17.161 4.807 1.00 14.12 H new ATOM 0 HB2 LEU B 14 1.016 14.312 5.841 1.00 51.34 H new ATOM 0 HB3 LEU B 14 0.689 15.733 6.812 1.00 51.34 H new ATOM 0 HG LEU B 14 -1.315 15.784 4.867 1.00 62.44 H new ATOM 0 HD11 LEU B 14 -2.323 13.540 4.998 1.00 62.31 H new ATOM 0 HD12 LEU B 14 -0.738 13.505 4.189 1.00 62.31 H new ATOM 0 HD13 LEU B 14 -0.890 12.952 5.873 1.00 62.31 H new ATOM 0 HD21 LEU B 14 -2.792 15.210 6.754 1.00 63.30 H new ATOM 0 HD22 LEU B 14 -1.377 14.685 7.697 1.00 63.30 H new ATOM 0 HD23 LEU B 14 -1.548 16.392 7.226 1.00 63.30 H new ATOM 517 N THR B 15 3.128 15.627 6.212 1.00 35.20 N ATOM 518 CA THR B 15 4.521 15.655 6.641 1.00 71.31 C ATOM 519 C THR B 15 5.105 14.248 6.701 1.00 61.23 C ATOM 520 O THR B 15 5.641 13.745 5.713 1.00 50.15 O ATOM 521 CB THR B 15 4.669 16.319 8.022 1.00 0.12 C ATOM 522 OG1 THR B 15 3.477 16.124 8.792 1.00 43.52 O ATOM 523 CG2 THR B 15 4.947 17.808 7.880 1.00 64.34 C ATOM 0 H THR B 15 2.513 15.076 6.811 1.00 35.20 H new ATOM 0 HA THR B 15 5.068 16.242 5.903 1.00 71.31 H new ATOM 0 HB THR B 15 5.512 15.854 8.534 1.00 0.12 H new ATOM 0 HG1 THR B 15 3.581 16.548 9.669 1.00 43.52 H new ATOM 0 HG21 THR B 15 5.048 18.255 8.869 1.00 64.34 H new ATOM 0 HG22 THR B 15 5.871 17.954 7.320 1.00 64.34 H new ATOM 0 HG23 THR B 15 4.122 18.283 7.349 1.00 64.34 H new ATOM 531 N HIS B 16 4.998 13.617 7.867 1.00 53.20 N ATOM 532 CA HIS B 16 5.515 12.266 8.055 1.00 70.54 C ATOM 533 C HIS B 16 4.415 11.324 8.534 1.00 64.30 C ATOM 534 O HIS B 16 4.271 11.082 9.731 1.00 55.32 O ATOM 535 CB HIS B 16 6.669 12.274 9.059 1.00 12.51 C ATOM 536 CG HIS B 16 6.376 13.061 10.300 1.00 41.10 C ATOM 537 ND1 HIS B 16 6.544 14.427 10.383 1.00 2.14 N ATOM 538 CD2 HIS B 16 5.923 12.664 11.513 1.00 23.11 C ATOM 539 CE1 HIS B 16 6.209 14.836 11.593 1.00 64.34 C ATOM 540 NE2 HIS B 16 5.827 13.786 12.298 1.00 54.30 N ATOM 0 H HIS B 16 4.558 14.020 8.695 1.00 53.20 H new ATOM 0 HA HIS B 16 5.882 11.907 7.093 1.00 70.54 H new ATOM 0 HB2 HIS B 16 6.905 11.247 9.337 1.00 12.51 H new ATOM 0 HB3 HIS B 16 7.556 12.686 8.578 1.00 12.51 H new ATOM 0 HD2 HIS B 16 5.682 11.653 11.808 1.00 23.11 H new ATOM 0 HE1 HIS B 16 6.242 15.856 11.946 1.00 64.34 H new ATOM 0 HE2 HIS B 16 5.512 13.806 13.268 1.00 54.30 H new ATOM 548 N ARG B 17 3.641 10.799 7.590 1.00 33.12 N ATOM 549 CA ARG B 17 2.552 9.885 7.916 1.00 72.52 C ATOM 550 C ARG B 17 2.747 8.538 7.227 1.00 11.05 C ATOM 551 O ARG B 17 2.718 7.489 7.870 1.00 74.14 O ATOM 552 CB ARG B 17 1.210 10.492 7.506 1.00 13.15 C ATOM 553 CG ARG B 17 0.978 11.889 8.057 1.00 65.24 C ATOM 554 CD ARG B 17 1.027 11.903 9.577 1.00 13.41 C ATOM 555 NE ARG B 17 -0.066 12.682 10.153 1.00 22.45 N ATOM 556 CZ ARG B 17 -0.368 12.679 11.446 1.00 70.41 C ATOM 557 NH1 ARG B 17 0.337 11.941 12.294 1.00 51.12 N ATOM 558 NH2 ARG B 17 -1.377 13.415 11.895 1.00 73.41 N ATOM 0 H ARG B 17 3.747 10.990 6.594 1.00 33.12 H new ATOM 0 HA ARG B 17 2.556 9.724 8.994 1.00 72.52 H new ATOM 0 HB2 ARG B 17 1.154 10.526 6.418 1.00 13.15 H new ATOM 0 HB3 ARG B 17 0.407 9.839 7.846 1.00 13.15 H new ATOM 0 HG2 ARG B 17 1.734 12.568 7.661 1.00 65.24 H new ATOM 0 HG3 ARG B 17 0.010 12.258 7.720 1.00 65.24 H new ATOM 0 HD2 ARG B 17 0.979 10.880 9.951 1.00 13.41 H new ATOM 0 HD3 ARG B 17 1.980 12.318 9.905 1.00 13.41 H new ATOM 0 HE ARG B 17 -0.628 13.260 9.528 1.00 22.45 H new ATOM 0 HH11 ARG B 17 1.113 11.374 11.953 1.00 51.12 H new ATOM 0 HH12 ARG B 17 0.103 11.941 13.287 1.00 51.12 H new ATOM 0 HH21 ARG B 17 -1.921 13.984 11.247 1.00 73.41 H new ATOM 0 HH22 ARG B 17 -1.608 13.412 12.888 1.00 73.41 H new ATOM 572 N LEU B 18 2.946 8.576 5.913 1.00 24.12 N ATOM 573 CA LEU B 18 3.145 7.358 5.135 1.00 72.32 C ATOM 574 C LEU B 18 4.432 6.652 5.549 1.00 34.22 C ATOM 575 O LEU B 18 4.708 5.535 5.110 1.00 41.44 O ATOM 576 CB LEU B 18 3.188 7.686 3.641 1.00 60.54 C ATOM 577 CG LEU B 18 2.005 8.487 3.096 1.00 31.05 C ATOM 578 CD1 LEU B 18 2.088 8.597 1.581 1.00 23.11 C ATOM 579 CD2 LEU B 18 0.689 7.848 3.514 1.00 3.40 C ATOM 0 H LEU B 18 2.974 9.436 5.365 1.00 24.12 H new ATOM 0 HA LEU B 18 2.307 6.690 5.331 1.00 72.32 H new ATOM 0 HB2 LEU B 18 4.103 8.243 3.438 1.00 60.54 H new ATOM 0 HB3 LEU B 18 3.254 6.750 3.086 1.00 60.54 H new ATOM 0 HG LEU B 18 2.047 9.492 3.516 1.00 31.05 H new ATOM 0 HD11 LEU B 18 1.238 9.170 1.211 1.00 23.11 H new ATOM 0 HD12 LEU B 18 3.014 9.100 1.303 1.00 23.11 H new ATOM 0 HD13 LEU B 18 2.072 7.599 1.142 1.00 23.11 H new ATOM 0 HD21 LEU B 18 -0.141 8.432 3.117 1.00 3.40 H new ATOM 0 HD22 LEU B 18 0.638 6.832 3.123 1.00 3.40 H new ATOM 0 HD23 LEU B 18 0.627 7.822 4.602 1.00 3.40 H new ATOM 591 N PHE B 19 5.214 7.309 6.398 1.00 11.44 N ATOM 592 CA PHE B 19 6.472 6.744 6.873 1.00 74.13 C ATOM 593 C PHE B 19 6.223 5.504 7.726 1.00 51.34 C ATOM 594 O PHE B 19 6.830 4.455 7.510 1.00 10.43 O ATOM 595 CB PHE B 19 7.252 7.784 7.680 1.00 65.41 C ATOM 596 CG PHE B 19 8.497 7.238 8.317 1.00 31.01 C ATOM 597 CD1 PHE B 19 8.845 7.598 9.609 1.00 15.02 C ATOM 598 CD2 PHE B 19 9.321 6.365 7.624 1.00 62.24 C ATOM 599 CE1 PHE B 19 9.990 7.097 10.199 1.00 51.10 C ATOM 600 CE2 PHE B 19 10.467 5.861 8.209 1.00 43.03 C ATOM 601 CZ PHE B 19 10.802 6.229 9.497 1.00 42.35 C ATOM 0 H PHE B 19 4.999 8.233 6.772 1.00 11.44 H new ATOM 0 HA PHE B 19 7.062 6.453 6.003 1.00 74.13 H new ATOM 0 HB2 PHE B 19 7.522 8.612 7.025 1.00 65.41 H new ATOM 0 HB3 PHE B 19 6.604 8.190 8.457 1.00 65.41 H new ATOM 0 HD1 PHE B 19 8.214 8.278 10.162 1.00 15.02 H new ATOM 0 HD2 PHE B 19 9.065 6.075 6.616 1.00 62.24 H new ATOM 0 HE1 PHE B 19 10.249 7.384 11.207 1.00 51.10 H new ATOM 0 HE2 PHE B 19 11.100 5.180 7.659 1.00 43.03 H new ATOM 0 HZ PHE B 19 11.699 5.838 9.955 1.00 42.35 H new ATOM 611 N ARG B 20 5.325 5.632 8.697 1.00 54.34 N ATOM 612 CA ARG B 20 4.996 4.523 9.585 1.00 72.41 C ATOM 613 C ARG B 20 3.531 4.125 9.437 1.00 44.41 C ATOM 614 O ARG B 20 3.186 2.947 9.529 1.00 12.14 O ATOM 615 CB ARG B 20 5.288 4.903 11.038 1.00 55.44 C ATOM 616 CG ARG B 20 6.769 5.058 11.342 1.00 51.22 C ATOM 617 CD ARG B 20 6.996 5.880 12.602 1.00 41.24 C ATOM 618 NE ARG B 20 8.288 5.592 13.218 1.00 63.53 N ATOM 619 CZ ARG B 20 8.602 5.934 14.463 1.00 71.21 C ATOM 620 NH1 ARG B 20 7.721 6.573 15.219 1.00 73.22 N ATOM 621 NH2 ARG B 20 9.797 5.636 14.953 1.00 23.14 N ATOM 0 H ARG B 20 4.812 6.493 8.889 1.00 54.34 H new ATOM 0 HA ARG B 20 5.616 3.671 9.307 1.00 72.41 H new ATOM 0 HB2 ARG B 20 4.779 5.839 11.269 1.00 55.44 H new ATOM 0 HB3 ARG B 20 4.869 4.141 11.695 1.00 55.44 H new ATOM 0 HG2 ARG B 20 7.222 4.074 11.462 1.00 51.22 H new ATOM 0 HG3 ARG B 20 7.266 5.537 10.499 1.00 51.22 H new ATOM 0 HD2 ARG B 20 6.939 6.941 12.358 1.00 41.24 H new ATOM 0 HD3 ARG B 20 6.200 5.675 13.317 1.00 41.24 H new ATOM 0 HE ARG B 20 8.988 5.101 12.662 1.00 63.53 H new ATOM 0 HH11 ARG B 20 6.800 6.803 14.845 1.00 73.22 H new ATOM 0 HH12 ARG B 20 7.964 6.835 16.175 1.00 73.22 H new ATOM 0 HH21 ARG B 20 10.477 5.143 14.374 1.00 23.14 H new ATOM 0 HH22 ARG B 20 10.036 5.899 15.909 1.00 23.14 H new ATOM 635 N ARG B 21 2.674 5.114 9.207 1.00 12.23 N ATOM 636 CA ARG B 21 1.247 4.866 9.047 1.00 40.31 C ATOM 637 C ARG B 21 0.972 4.073 7.772 1.00 42.14 C ATOM 638 O ARG B 21 -0.092 3.473 7.621 1.00 3.44 O ATOM 639 CB ARG B 21 0.478 6.188 9.014 1.00 74.10 C ATOM 640 CG ARG B 21 -0.911 6.101 9.624 1.00 23.32 C ATOM 641 CD ARG B 21 -1.127 7.182 10.672 1.00 63.22 C ATOM 642 NE ARG B 21 -2.101 6.778 11.683 1.00 41.25 N ATOM 643 CZ ARG B 21 -3.403 6.673 11.449 1.00 73.42 C ATOM 644 NH1 ARG B 21 -3.888 6.940 10.243 1.00 54.24 N ATOM 645 NH2 ARG B 21 -4.225 6.299 12.421 1.00 0.24 N ATOM 0 H ARG B 21 2.943 6.095 9.127 1.00 12.23 H new ATOM 0 HA ARG B 21 0.908 4.278 9.900 1.00 40.31 H new ATOM 0 HB2 ARG B 21 1.052 6.946 9.547 1.00 74.10 H new ATOM 0 HB3 ARG B 21 0.391 6.522 7.980 1.00 74.10 H new ATOM 0 HG2 ARG B 21 -1.661 6.198 8.839 1.00 23.32 H new ATOM 0 HG3 ARG B 21 -1.050 5.120 10.078 1.00 23.32 H new ATOM 0 HD2 ARG B 21 -0.178 7.413 11.155 1.00 63.22 H new ATOM 0 HD3 ARG B 21 -1.468 8.096 10.185 1.00 63.22 H new ATOM 0 HE ARG B 21 -1.761 6.565 12.621 1.00 41.25 H new ATOM 0 HH11 ARG B 21 -3.260 7.227 9.493 1.00 54.24 H new ATOM 0 HH12 ARG B 21 -4.889 6.858 10.066 1.00 54.24 H new ATOM 0 HH21 ARG B 21 -3.856 6.092 13.349 1.00 0.24 H new ATOM 0 HH22 ARG B 21 -5.226 6.219 12.240 1.00 0.24 H new ATOM 659 N ASN B 22 1.936 4.078 6.859 1.00 22.41 N ATOM 660 CA ASN B 22 1.798 3.360 5.596 1.00 23.41 C ATOM 661 C ASN B 22 2.936 2.362 5.411 1.00 13.42 C ATOM 662 O ASN B 22 2.704 1.178 5.169 1.00 71.43 O ATOM 663 CB ASN B 22 1.773 4.345 4.426 1.00 22.13 C ATOM 664 CG ASN B 22 1.207 3.727 3.163 1.00 1.03 C ATOM 665 OD1 ASN B 22 0.050 3.956 2.810 1.00 44.21 O ATOM 666 ND2 ASN B 22 2.024 2.939 2.473 1.00 72.24 N ATOM 0 H ASN B 22 2.822 4.571 6.969 1.00 22.41 H new ATOM 0 HA ASN B 22 0.857 2.810 5.620 1.00 23.41 H new ATOM 0 HB2 ASN B 22 1.177 5.215 4.700 1.00 22.13 H new ATOM 0 HB3 ASN B 22 2.785 4.700 4.232 1.00 22.13 H new ATOM 0 HD21 ASN B 22 1.700 2.496 1.613 1.00 72.24 H new ATOM 0 HD22 ASN B 22 2.976 2.777 2.803 1.00 72.24 H new ATOM 673 N PHE B 23 4.168 2.849 5.526 1.00 73.12 N ATOM 674 CA PHE B 23 5.343 1.999 5.371 1.00 73.21 C ATOM 675 C PHE B 23 5.780 1.424 6.714 1.00 1.43 C ATOM 676 O PHE B 23 6.872 0.870 6.840 1.00 25.35 O ATOM 677 CB PHE B 23 6.492 2.792 4.745 1.00 71.53 C ATOM 678 CG PHE B 23 6.424 2.865 3.246 1.00 4.15 C ATOM 679 CD1 PHE B 23 7.292 2.121 2.464 1.00 32.42 C ATOM 680 CD2 PHE B 23 5.493 3.678 2.621 1.00 11.01 C ATOM 681 CE1 PHE B 23 7.231 2.185 1.083 1.00 45.14 C ATOM 682 CE2 PHE B 23 5.428 3.746 1.241 1.00 72.35 C ATOM 683 CZ PHE B 23 6.299 2.999 0.473 1.00 14.53 C ATOM 0 H PHE B 23 4.378 3.827 5.726 1.00 73.12 H new ATOM 0 HA PHE B 23 5.078 1.173 4.711 1.00 73.21 H new ATOM 0 HB2 PHE B 23 6.488 3.804 5.151 1.00 71.53 H new ATOM 0 HB3 PHE B 23 7.438 2.336 5.036 1.00 71.53 H new ATOM 0 HD1 PHE B 23 8.024 1.484 2.937 1.00 32.42 H new ATOM 0 HD2 PHE B 23 4.810 4.265 3.218 1.00 11.01 H new ATOM 0 HE1 PHE B 23 7.912 1.599 0.484 1.00 45.14 H new ATOM 0 HE2 PHE B 23 4.697 4.383 0.765 1.00 72.35 H new ATOM 0 HZ PHE B 23 6.251 3.052 -0.605 1.00 14.53 H new ATOM 693 N GLY B 24 4.918 1.559 7.718 1.00 71.12 N ATOM 694 CA GLY B 24 5.231 1.049 9.040 1.00 2.42 C ATOM 695 C GLY B 24 4.352 -0.121 9.434 1.00 0.52 C ATOM 696 O GLY B 24 4.730 -0.933 10.278 1.00 62.30 O ATOM 0 H GLY B 24 4.008 2.013 7.639 1.00 71.12 H new ATOM 0 HA2 GLY B 24 6.276 0.740 9.069 1.00 2.42 H new ATOM 0 HA3 GLY B 24 5.115 1.849 9.771 1.00 2.42 H new ATOM 700 N TYR B 25 3.176 -0.206 8.823 1.00 62.22 N ATOM 701 CA TYR B 25 2.238 -1.283 9.118 1.00 34.34 C ATOM 702 C TYR B 25 2.646 -2.571 8.408 1.00 53.13 C ATOM 703 O TYR B 25 2.118 -3.646 8.693 1.00 62.24 O ATOM 704 CB TYR B 25 0.822 -0.884 8.699 1.00 4.13 C ATOM 705 CG TYR B 25 -0.170 -0.888 9.840 1.00 41.54 C ATOM 706 CD1 TYR B 25 -0.357 0.241 10.629 1.00 52.05 C ATOM 707 CD2 TYR B 25 -0.921 -2.020 10.129 1.00 33.10 C ATOM 708 CE1 TYR B 25 -1.262 0.242 11.673 1.00 64.11 C ATOM 709 CE2 TYR B 25 -1.829 -2.029 11.170 1.00 51.24 C ATOM 710 CZ TYR B 25 -1.996 -0.896 11.939 1.00 50.13 C ATOM 711 OH TYR B 25 -2.899 -0.900 12.977 1.00 10.30 O ATOM 0 H TYR B 25 2.849 0.458 8.121 1.00 62.22 H new ATOM 0 HA TYR B 25 2.255 -1.461 10.193 1.00 34.34 H new ATOM 0 HB2 TYR B 25 0.850 0.112 8.256 1.00 4.13 H new ATOM 0 HB3 TYR B 25 0.475 -1.568 7.924 1.00 4.13 H new ATOM 0 HD1 TYR B 25 0.215 1.133 10.422 1.00 52.05 H new ATOM 0 HD2 TYR B 25 -0.793 -2.909 9.529 1.00 33.10 H new ATOM 0 HE1 TYR B 25 -1.394 1.128 12.277 1.00 64.11 H new ATOM 0 HE2 TYR B 25 -2.405 -2.918 11.381 1.00 51.24 H new ATOM 0 HH TYR B 25 -3.333 -1.777 13.029 1.00 10.30 H new ATOM 721 N THR B 26 3.591 -2.453 7.480 1.00 75.22 N ATOM 722 CA THR B 26 4.071 -3.606 6.728 1.00 54.11 C ATOM 723 C THR B 26 5.324 -4.194 7.364 1.00 53.22 C ATOM 724 O THR B 26 5.380 -5.388 7.662 1.00 2.30 O ATOM 725 CB THR B 26 4.378 -3.233 5.265 1.00 53.50 C ATOM 726 OG1 THR B 26 3.215 -3.434 4.453 1.00 21.50 O ATOM 727 CG2 THR B 26 5.530 -4.067 4.724 1.00 12.53 C ATOM 0 H THR B 26 4.039 -1.571 7.231 1.00 75.22 H new ATOM 0 HA THR B 26 3.275 -4.350 6.747 1.00 54.11 H new ATOM 0 HB THR B 26 4.665 -2.182 5.234 1.00 53.50 H new ATOM 0 HG1 THR B 26 3.418 -3.193 3.525 1.00 21.50 H new ATOM 0 HG21 THR B 26 5.728 -3.786 3.690 1.00 12.53 H new ATOM 0 HG22 THR B 26 6.421 -3.890 5.326 1.00 12.53 H new ATOM 0 HG23 THR B 26 5.266 -5.124 4.769 1.00 12.53 H new ATOM 735 N LEU B 27 6.329 -3.351 7.572 1.00 40.11 N ATOM 736 CA LEU B 27 7.583 -3.788 8.175 1.00 31.24 C ATOM 737 C LEU B 27 7.391 -4.121 9.650 1.00 71.11 C ATOM 738 O LEU B 27 8.329 -4.536 10.331 1.00 12.34 O ATOM 739 CB LEU B 27 8.651 -2.704 8.020 1.00 53.42 C ATOM 740 CG LEU B 27 8.619 -1.578 9.053 1.00 71.11 C ATOM 741 CD1 LEU B 27 9.528 -1.904 10.228 1.00 23.20 C ATOM 742 CD2 LEU B 27 9.024 -0.256 8.415 1.00 15.32 C ATOM 0 H LEU B 27 6.300 -2.360 7.332 1.00 40.11 H new ATOM 0 HA LEU B 27 7.911 -4.690 7.658 1.00 31.24 H new ATOM 0 HB2 LEU B 27 9.631 -3.179 8.060 1.00 53.42 H new ATOM 0 HB3 LEU B 27 8.551 -2.263 7.028 1.00 53.42 H new ATOM 0 HG LEU B 27 7.599 -1.482 9.425 1.00 71.11 H new ATOM 0 HD11 LEU B 27 9.492 -1.091 10.953 1.00 23.20 H new ATOM 0 HD12 LEU B 27 9.194 -2.827 10.702 1.00 23.20 H new ATOM 0 HD13 LEU B 27 10.551 -2.028 9.873 1.00 23.20 H new ATOM 0 HD21 LEU B 27 8.995 0.534 9.165 1.00 15.32 H new ATOM 0 HD22 LEU B 27 10.034 -0.340 8.015 1.00 15.32 H new ATOM 0 HD23 LEU B 27 8.333 -0.015 7.608 1.00 15.32 H new ATOM 754 N ARG B 28 6.168 -3.939 10.139 1.00 42.12 N ATOM 755 CA ARG B 28 5.852 -4.221 11.533 1.00 5.14 C ATOM 756 C ARG B 28 6.169 -5.673 11.879 1.00 54.30 C ATOM 757 O ARG B 28 5.491 -6.594 11.421 1.00 33.45 O ATOM 758 CB ARG B 28 4.376 -3.930 11.814 1.00 53.45 C ATOM 759 CG ARG B 28 4.147 -3.102 13.068 1.00 15.04 C ATOM 760 CD ARG B 28 2.924 -2.209 12.929 1.00 65.53 C ATOM 761 NE ARG B 28 2.323 -1.900 14.224 1.00 32.02 N ATOM 762 CZ ARG B 28 2.798 -0.977 15.054 1.00 33.20 C ATOM 763 NH1 ARG B 28 3.875 -0.278 14.726 1.00 23.43 N ATOM 764 NH2 ARG B 28 2.195 -0.755 16.215 1.00 12.44 N ATOM 0 H ARG B 28 5.380 -3.597 9.589 1.00 42.12 H new ATOM 0 HA ARG B 28 6.468 -3.573 12.157 1.00 5.14 H new ATOM 0 HB2 ARG B 28 3.949 -3.406 10.959 1.00 53.45 H new ATOM 0 HB3 ARG B 28 3.840 -4.874 11.909 1.00 53.45 H new ATOM 0 HG2 ARG B 28 4.020 -3.764 13.925 1.00 15.04 H new ATOM 0 HG3 ARG B 28 5.026 -2.489 13.266 1.00 15.04 H new ATOM 0 HD2 ARG B 28 3.207 -1.282 12.430 1.00 65.53 H new ATOM 0 HD3 ARG B 28 2.186 -2.700 12.295 1.00 65.53 H new ATOM 0 HE ARG B 28 1.493 -2.421 14.507 1.00 32.02 H new ATOM 0 HH11 ARG B 28 4.341 -0.448 13.835 1.00 23.43 H new ATOM 0 HH12 ARG B 28 4.238 0.430 15.365 1.00 23.43 H new ATOM 0 HH21 ARG B 28 1.367 -1.293 16.471 1.00 12.44 H new ATOM 0 HH22 ARG B 28 2.560 -0.047 16.852 1.00 12.44 H new