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 Set 1.1: B 15 THR OG1 : rot 180:sc= -0.475 USER MOD Set 1.2: B 16 HIS : no HE2:sc= 0.258 K(o=-0.22,f=-3.3) 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= -3.45! USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 1 LYS N :NH3+ -158:sc= 0.00786 (180deg=0) 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 -169:sc= 0.00242 USER MOD Single : B 6 THR OG1 : rot 95:sc= 1.02 USER MOD Single : B 8 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 9 ASN : amide:sc= -2.84 X(o=-2.8,f=-3) USER MOD Single : B 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 22 ASN : amide:sc= -0.0884 K(o=-0.088,f=-1.1) 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 4.836 -0.913 -3.057 1.00 13.41 N ATOM 18 CA ALA A 2 6.166 -0.637 -2.531 1.00 52.42 C ATOM 19 C ALA A 2 7.010 0.130 -3.545 1.00 41.15 C ATOM 20 O ALA A 2 7.933 -0.423 -4.143 1.00 74.40 O ATOM 21 CB ALA A 2 6.859 -1.934 -2.138 1.00 54.34 C ATOM 0 HA ALA A 2 6.056 -0.014 -1.644 1.00 52.42 H new ATOM 0 HB1 ALA A 2 7.852 -1.712 -1.747 1.00 54.34 H new ATOM 0 HB2 ALA A 2 6.273 -2.442 -1.373 1.00 54.34 H new ATOM 0 HB3 ALA A 2 6.949 -2.578 -3.013 1.00 54.34 H new ATOM 27 N ARG A 3 6.685 1.405 -3.733 1.00 33.15 N ATOM 28 CA ARG A 3 7.412 2.247 -4.676 1.00 73.43 C ATOM 29 C ARG A 3 8.042 3.441 -3.965 1.00 31.15 C ATOM 30 O ARG A 3 8.893 4.131 -4.525 1.00 61.11 O ATOM 31 CB ARG A 3 6.475 2.734 -5.783 1.00 33.51 C ATOM 32 CG ARG A 3 5.202 1.912 -5.910 1.00 73.33 C ATOM 33 CD ARG A 3 4.316 2.430 -7.032 1.00 73.42 C ATOM 34 NE ARG A 3 3.354 3.420 -6.556 1.00 32.31 N ATOM 35 CZ ARG A 3 2.270 3.114 -5.853 1.00 75.45 C ATOM 36 NH1 ARG A 3 2.011 1.851 -5.544 1.00 3.43 N ATOM 37 NH2 ARG A 3 1.442 4.072 -5.456 1.00 72.11 N ATOM 0 H ARG A 3 5.924 1.877 -3.245 1.00 33.15 H new ATOM 0 HA ARG A 3 8.208 1.650 -5.120 1.00 73.43 H new ATOM 0 HB2 ARG A 3 6.209 3.773 -5.591 1.00 33.51 H new ATOM 0 HB3 ARG A 3 7.008 2.712 -6.734 1.00 33.51 H new ATOM 0 HG2 ARG A 3 5.458 0.869 -6.098 1.00 73.33 H new ATOM 0 HG3 ARG A 3 4.653 1.941 -4.969 1.00 73.33 H new ATOM 0 HD2 ARG A 3 4.938 2.873 -7.810 1.00 73.42 H new ATOM 0 HD3 ARG A 3 3.782 1.596 -7.487 1.00 73.42 H new ATOM 0 HE ARG A 3 3.524 4.401 -6.776 1.00 32.31 H new ATOM 0 HH11 ARG A 3 2.645 1.112 -5.846 1.00 3.43 H new ATOM 0 HH12 ARG A 3 1.178 1.619 -5.004 1.00 3.43 H new ATOM 0 HH21 ARG A 3 1.638 5.045 -5.691 1.00 72.11 H new ATOM 0 HH22 ARG A 3 0.610 3.835 -4.916 1.00 72.11 H new ATOM 51 N GLY A 4 7.616 3.679 -2.729 1.00 70.31 N ATOM 52 CA GLY A 4 8.148 4.791 -1.962 1.00 10.21 C ATOM 53 C GLY A 4 9.521 4.496 -1.391 1.00 52.02 C ATOM 54 O GLY A 4 10.210 5.400 -0.917 1.00 44.44 O ATOM 0 H GLY A 4 6.912 3.122 -2.245 1.00 70.31 H new ATOM 0 HA2 GLY A 4 8.205 5.674 -2.599 1.00 10.21 H new ATOM 0 HA3 GLY A 4 7.463 5.028 -1.148 1.00 10.21 H new ATOM 58 N TRP A 5 9.918 3.230 -1.433 1.00 61.33 N ATOM 59 CA TRP A 5 11.218 2.819 -0.914 1.00 33.41 C ATOM 60 C TRP A 5 12.096 2.258 -2.027 1.00 33.12 C ATOM 61 O TRP A 5 13.301 2.076 -1.848 1.00 2.53 O ATOM 62 CB TRP A 5 11.041 1.774 0.189 1.00 62.22 C ATOM 63 CG TRP A 5 10.763 2.372 1.535 1.00 72.32 C ATOM 64 CD1 TRP A 5 10.498 3.683 1.811 1.00 13.45 C ATOM 65 CD2 TRP A 5 10.725 1.682 2.789 1.00 42.33 C ATOM 66 NE1 TRP A 5 10.298 3.849 3.159 1.00 43.43 N ATOM 67 CE2 TRP A 5 10.430 2.636 3.781 1.00 61.12 C ATOM 68 CE3 TRP A 5 10.908 0.349 3.169 1.00 73.12 C ATOM 69 CZ2 TRP A 5 10.316 2.299 5.127 1.00 3.41 C ATOM 70 CZ3 TRP A 5 10.796 0.017 4.505 1.00 2.35 C ATOM 71 CH2 TRP A 5 10.501 0.988 5.472 1.00 51.44 C ATOM 0 H TRP A 5 9.359 2.470 -1.821 1.00 61.33 H new ATOM 0 HA TRP A 5 11.710 3.698 -0.497 1.00 33.41 H new ATOM 0 HB2 TRP A 5 10.222 1.107 -0.080 1.00 62.22 H new ATOM 0 HB3 TRP A 5 11.942 1.164 0.250 1.00 62.22 H new ATOM 0 HD1 TRP A 5 10.452 4.473 1.076 1.00 13.45 H new ATOM 0 HE1 TRP A 5 10.086 4.733 3.622 1.00 43.43 H new ATOM 0 HE3 TRP A 5 11.133 -0.407 2.431 1.00 73.12 H new ATOM 0 HZ2 TRP A 5 10.089 3.046 5.873 1.00 3.41 H new ATOM 0 HZ3 TRP A 5 10.938 -1.009 4.810 1.00 2.35 H new ATOM 0 HH2 TRP A 5 10.418 0.696 6.508 1.00 51.44 H new ATOM 82 N LYS A 6 11.486 1.986 -3.176 1.00 3.24 N ATOM 83 CA LYS A 6 12.213 1.447 -4.319 1.00 74.20 C ATOM 84 C LYS A 6 12.202 2.431 -5.484 1.00 31.32 C ATOM 85 O LYS A 6 13.237 2.695 -6.096 1.00 13.24 O ATOM 86 CB LYS A 6 11.601 0.115 -4.757 1.00 2.44 C ATOM 87 CG LYS A 6 12.059 -0.343 -6.130 1.00 34.54 C ATOM 88 CD LYS A 6 10.959 -0.188 -7.165 1.00 53.31 C ATOM 89 CE LYS A 6 10.384 -1.536 -7.575 1.00 14.41 C ATOM 90 NZ LYS A 6 9.084 -1.392 -8.287 1.00 55.14 N ATOM 0 H LYS A 6 10.490 2.130 -3.340 1.00 3.24 H new ATOM 0 HA LYS A 6 13.247 1.282 -4.015 1.00 74.20 H new ATOM 0 HB2 LYS A 6 11.856 -0.651 -4.024 1.00 2.44 H new ATOM 0 HB3 LYS A 6 10.515 0.207 -4.758 1.00 2.44 H new ATOM 0 HG2 LYS A 6 12.931 0.235 -6.435 1.00 34.54 H new ATOM 0 HG3 LYS A 6 12.370 -1.387 -6.081 1.00 34.54 H new ATOM 0 HD2 LYS A 6 10.165 0.440 -6.762 1.00 53.31 H new ATOM 0 HD3 LYS A 6 11.354 0.322 -8.043 1.00 53.31 H new ATOM 0 HE2 LYS A 6 11.095 -2.053 -8.219 1.00 14.41 H new ATOM 0 HE3 LYS A 6 10.246 -2.156 -6.689 1.00 14.41 H new ATOM 0 HZ1 LYS A 6 8.726 -2.332 -8.549 1.00 55.14 H new ATOM 0 HZ2 LYS A 6 8.397 -0.921 -7.664 1.00 55.14 H new ATOM 0 HZ3 LYS A 6 9.220 -0.822 -9.146 1.00 55.14 H new ATOM 104 N ARG A 7 11.026 2.972 -5.784 1.00 32.10 N ATOM 105 CA ARG A 7 10.880 3.927 -6.876 1.00 51.12 C ATOM 106 C ARG A 7 11.378 5.309 -6.459 1.00 71.40 C ATOM 107 O ARG A 7 12.161 5.939 -7.170 1.00 64.12 O ATOM 108 CB ARG A 7 9.417 4.012 -7.316 1.00 61.24 C ATOM 109 CG ARG A 7 9.243 4.305 -8.797 1.00 52.05 C ATOM 110 CD ARG A 7 8.389 3.247 -9.478 1.00 72.13 C ATOM 111 NE ARG A 7 8.662 3.161 -10.910 1.00 54.44 N ATOM 112 CZ ARG A 7 7.851 2.565 -11.778 1.00 23.54 C ATOM 113 NH1 ARG A 7 6.723 2.006 -11.361 1.00 13.44 N ATOM 114 NH2 ARG A 7 8.169 2.527 -13.066 1.00 31.51 N ATOM 0 H ARG A 7 10.160 2.765 -5.286 1.00 32.10 H new ATOM 0 HA ARG A 7 11.484 3.579 -7.714 1.00 51.12 H new ATOM 0 HB2 ARG A 7 8.920 3.071 -7.079 1.00 61.24 H new ATOM 0 HB3 ARG A 7 8.917 4.790 -6.739 1.00 61.24 H new ATOM 0 HG2 ARG A 7 8.781 5.284 -8.923 1.00 52.05 H new ATOM 0 HG3 ARG A 7 10.220 4.350 -9.277 1.00 52.05 H new ATOM 0 HD2 ARG A 7 8.575 2.278 -9.015 1.00 72.13 H new ATOM 0 HD3 ARG A 7 7.335 3.477 -9.323 1.00 72.13 H new ATOM 0 HE ARG A 7 9.522 3.581 -11.263 1.00 54.44 H new ATOM 0 HH11 ARG A 7 6.476 2.033 -10.372 1.00 13.44 H new ATOM 0 HH12 ARG A 7 6.103 1.549 -12.030 1.00 13.44 H new ATOM 0 HH21 ARG A 7 9.036 2.955 -13.390 1.00 31.51 H new ATOM 0 HH22 ARG A 7 7.546 2.069 -13.732 1.00 31.51 H new ATOM 128 N LYS A 8 10.917 5.774 -5.303 1.00 52.25 N ATOM 129 CA LYS A 8 11.315 7.080 -4.791 1.00 52.20 C ATOM 130 C LYS A 8 12.832 7.229 -4.801 1.00 54.05 C ATOM 131 O LYS A 8 13.391 7.935 -5.642 1.00 5.32 O ATOM 132 CB LYS A 8 10.781 7.277 -3.370 1.00 32.22 C ATOM 133 CG LYS A 8 9.656 8.292 -3.278 1.00 51.41 C ATOM 134 CD LYS A 8 8.464 7.882 -4.125 1.00 1.11 C ATOM 135 CE LYS A 8 8.220 8.867 -5.258 1.00 32.10 C ATOM 136 NZ LYS A 8 7.868 8.174 -6.529 1.00 63.32 N ATOM 0 H LYS A 8 10.267 5.266 -4.703 1.00 52.25 H new ATOM 0 HA LYS A 8 10.889 7.843 -5.442 1.00 52.20 H new ATOM 0 HB2 LYS A 8 10.427 6.319 -2.988 1.00 32.22 H new ATOM 0 HB3 LYS A 8 11.600 7.595 -2.724 1.00 32.22 H new ATOM 0 HG2 LYS A 8 9.345 8.399 -2.239 1.00 51.41 H new ATOM 0 HG3 LYS A 8 10.017 9.267 -3.605 1.00 51.41 H new ATOM 0 HD2 LYS A 8 8.634 6.887 -4.537 1.00 1.11 H new ATOM 0 HD3 LYS A 8 7.575 7.820 -3.498 1.00 1.11 H new ATOM 0 HE2 LYS A 8 7.415 9.548 -4.980 1.00 32.10 H new ATOM 0 HE3 LYS A 8 9.113 9.474 -5.410 1.00 32.10 H new ATOM 0 HZ1 LYS A 8 7.709 8.879 -7.277 1.00 63.32 H new ATOM 0 HZ2 LYS A 8 8.647 7.543 -6.808 1.00 63.32 H new ATOM 0 HZ3 LYS A 8 7.002 7.615 -6.391 1.00 63.32 H new ATOM 150 N CYS A 9 13.494 6.560 -3.864 1.00 13.33 N ATOM 151 CA CYS A 9 14.948 6.617 -3.766 1.00 75.22 C ATOM 152 C CYS A 9 15.561 5.232 -3.944 1.00 63.21 C ATOM 153 O CYS A 9 15.271 4.298 -3.196 1.00 2.11 O ATOM 154 CB CYS A 9 15.367 7.205 -2.416 1.00 51.45 C ATOM 155 SG CYS A 9 16.787 8.320 -2.505 1.00 72.55 S ATOM 0 H CYS A 9 13.047 5.972 -3.161 1.00 13.33 H new ATOM 0 HA CYS A 9 15.316 7.261 -4.565 1.00 75.22 H new ATOM 0 HB2 CYS A 9 14.522 7.744 -1.989 1.00 51.45 H new ATOM 0 HB3 CYS A 9 15.602 6.388 -1.733 1.00 51.45 H new ATOM 0 HG CYS A 9 17.063 8.767 -1.316 1.00 72.55 H new ATOM 161 N PRO A 10 16.428 5.094 -4.957 1.00 12.51 N ATOM 162 CA PRO A 10 17.098 3.825 -5.258 1.00 1.22 C ATOM 163 C PRO A 10 18.128 3.448 -4.198 1.00 55.43 C ATOM 164 O PRO A 10 19.188 2.905 -4.512 1.00 32.12 O ATOM 165 CB PRO A 10 17.786 4.097 -6.598 1.00 10.31 C ATOM 166 CG PRO A 10 17.987 5.573 -6.629 1.00 12.21 C ATOM 167 CD PRO A 10 16.821 6.165 -5.888 1.00 74.31 C ATOM 0 HA PRO A 10 16.398 2.990 -5.284 1.00 1.22 H new ATOM 0 HB2 PRO A 10 18.736 3.567 -6.670 1.00 10.31 H new ATOM 0 HB3 PRO A 10 17.171 3.764 -7.434 1.00 10.31 H new ATOM 0 HG2 PRO A 10 18.930 5.848 -6.157 1.00 12.21 H new ATOM 0 HG3 PRO A 10 18.025 5.940 -7.655 1.00 12.21 H new ATOM 0 HD2 PRO A 10 17.102 7.075 -5.358 1.00 74.31 H new ATOM 0 HD3 PRO A 10 16.007 6.428 -6.564 1.00 74.31 H new ATOM 175 N LEU A 11 17.808 3.739 -2.941 1.00 64.02 N ATOM 176 CA LEU A 11 18.706 3.429 -1.834 1.00 14.22 C ATOM 177 C LEU A 11 18.137 2.310 -0.968 1.00 21.33 C ATOM 178 O LEU A 11 18.882 1.535 -0.368 1.00 21.30 O ATOM 179 CB LEU A 11 18.945 4.677 -0.981 1.00 11.33 C ATOM 180 CG LEU A 11 17.866 4.999 0.054 1.00 2.44 C ATOM 181 CD1 LEU A 11 18.196 4.350 1.389 1.00 43.10 C ATOM 182 CD2 LEU A 11 17.713 6.505 0.214 1.00 20.43 C ATOM 0 H LEU A 11 16.935 4.188 -2.664 1.00 64.02 H new ATOM 0 HA LEU A 11 19.655 3.094 -2.252 1.00 14.22 H new ATOM 0 HB2 LEU A 11 19.896 4.561 -0.461 1.00 11.33 H new ATOM 0 HB3 LEU A 11 19.049 5.534 -1.647 1.00 11.33 H new ATOM 0 HG LEU A 11 16.918 4.593 -0.299 1.00 2.44 H new ATOM 0 HD11 LEU A 11 17.417 4.590 2.113 1.00 43.10 H new ATOM 0 HD12 LEU A 11 18.254 3.269 1.264 1.00 43.10 H new ATOM 0 HD13 LEU A 11 19.154 4.725 1.749 1.00 43.10 H new ATOM 0 HD21 LEU A 11 16.941 6.716 0.954 1.00 20.43 H new ATOM 0 HD22 LEU A 11 18.659 6.934 0.544 1.00 20.43 H new ATOM 0 HD23 LEU A 11 17.429 6.945 -0.742 1.00 20.43 H new ATOM 194 N PHE A 12 16.813 2.228 -0.910 1.00 11.02 N ATOM 195 CA PHE A 12 16.143 1.202 -0.119 1.00 34.33 C ATOM 196 C PHE A 12 15.573 0.109 -1.018 1.00 45.21 C ATOM 197 O PHE A 12 15.259 -0.988 -0.557 1.00 24.04 O ATOM 198 CB PHE A 12 15.024 1.823 0.719 1.00 13.34 C ATOM 199 CG PHE A 12 14.984 1.319 2.133 1.00 4.12 C ATOM 200 CD1 PHE A 12 14.033 0.391 2.525 1.00 2.30 C ATOM 201 CD2 PHE A 12 15.897 1.773 3.071 1.00 65.34 C ATOM 202 CE1 PHE A 12 13.994 -0.076 3.825 1.00 11.25 C ATOM 203 CE2 PHE A 12 15.863 1.311 4.372 1.00 3.54 C ATOM 204 CZ PHE A 12 14.910 0.386 4.750 1.00 51.12 C ATOM 0 H PHE A 12 16.181 2.860 -1.402 1.00 11.02 H new ATOM 0 HA PHE A 12 16.880 0.753 0.547 1.00 34.33 H new ATOM 0 HB2 PHE A 12 15.148 2.906 0.731 1.00 13.34 H new ATOM 0 HB3 PHE A 12 14.066 1.617 0.241 1.00 13.34 H new ATOM 0 HD1 PHE A 12 13.313 0.028 1.806 1.00 2.30 H new ATOM 0 HD2 PHE A 12 16.644 2.497 2.781 1.00 65.34 H new ATOM 0 HE1 PHE A 12 13.249 -0.801 4.117 1.00 11.25 H new ATOM 0 HE2 PHE A 12 16.581 1.673 5.093 1.00 3.54 H new ATOM 0 HZ PHE A 12 14.881 0.024 5.767 1.00 51.12 H new ATOM 214 N GLY A 13 15.441 0.418 -2.305 1.00 14.50 N ATOM 215 CA GLY A 13 14.908 -0.548 -3.248 1.00 33.21 C ATOM 216 C GLY A 13 15.864 -1.697 -3.504 1.00 74.54 C ATOM 217 O GLY A 13 15.742 -2.762 -2.897 1.00 14.33 O ATOM 0 H GLY A 13 15.693 1.319 -2.711 1.00 14.50 H new ATOM 0 HA2 GLY A 13 13.966 -0.942 -2.867 1.00 33.21 H new ATOM 0 HA3 GLY A 13 14.686 -0.047 -4.190 1.00 33.21 H new ATOM 221 N LYS A 14 16.816 -1.483 -4.405 1.00 41.12 N ATOM 222 CA LYS A 14 17.797 -2.509 -4.741 1.00 51.14 C ATOM 223 C LYS A 14 18.809 -2.683 -3.614 1.00 23.01 C ATOM 224 O LYS A 14 19.414 -3.745 -3.467 1.00 54.32 O ATOM 225 CB LYS A 14 18.521 -2.147 -6.040 1.00 62.33 C ATOM 226 CG LYS A 14 17.603 -1.575 -7.107 1.00 44.41 C ATOM 227 CD LYS A 14 18.335 -1.380 -8.425 1.00 60.34 C ATOM 228 CE LYS A 14 18.137 -2.568 -9.354 1.00 14.15 C ATOM 229 NZ LYS A 14 18.521 -2.244 -10.757 1.00 25.52 N ATOM 0 H LYS A 14 16.930 -0.608 -4.916 1.00 41.12 H new ATOM 0 HA LYS A 14 17.267 -3.451 -4.879 1.00 51.14 H new ATOM 0 HB2 LYS A 14 19.305 -1.422 -5.820 1.00 62.33 H new ATOM 0 HB3 LYS A 14 19.012 -3.037 -6.433 1.00 62.33 H new ATOM 0 HG2 LYS A 14 16.755 -2.244 -7.256 1.00 44.41 H new ATOM 0 HG3 LYS A 14 17.200 -0.620 -6.768 1.00 44.41 H new ATOM 0 HD2 LYS A 14 17.976 -0.473 -8.911 1.00 60.34 H new ATOM 0 HD3 LYS A 14 19.399 -1.239 -8.234 1.00 60.34 H new ATOM 0 HE2 LYS A 14 18.732 -3.410 -9.000 1.00 14.15 H new ATOM 0 HE3 LYS A 14 17.093 -2.881 -9.326 1.00 14.15 H new ATOM 0 HZ1 LYS A 14 18.372 -3.079 -11.359 1.00 25.52 H new ATOM 0 HZ2 LYS A 14 17.936 -1.457 -11.104 1.00 25.52 H new ATOM 0 HZ3 LYS A 14 19.524 -1.970 -10.788 1.00 25.52 H new ATOM 243 N GLY A 15 18.990 -1.633 -2.818 1.00 20.24 N ATOM 244 CA GLY A 15 19.929 -1.691 -1.713 1.00 62.31 C ATOM 245 C GLY A 15 19.519 -2.697 -0.657 1.00 61.43 C ATOM 246 O GLY A 15 20.196 -3.704 -0.452 1.00 13.30 O ATOM 0 H GLY A 15 18.503 -0.743 -2.919 1.00 20.24 H new ATOM 0 HA2 GLY A 15 20.917 -1.950 -2.093 1.00 62.31 H new ATOM 0 HA3 GLY A 15 20.011 -0.704 -1.258 1.00 62.31 H new ATOM 250 N GLY A 16 18.407 -2.424 0.020 1.00 32.43 N ATOM 251 CA GLY A 16 17.928 -3.321 1.054 1.00 50.35 C ATOM 252 C GLY A 16 17.689 -4.726 0.540 1.00 62.11 C ATOM 253 O GLY A 16 16.750 -4.965 -0.218 1.00 73.03 O ATOM 0 H GLY A 16 17.830 -1.597 -0.130 1.00 32.43 H new ATOM 0 HA2 GLY A 16 18.654 -3.354 1.867 1.00 50.35 H new ATOM 0 HA3 GLY A 16 17.001 -2.928 1.470 1.00 50.35 H new ATOM 258 N LYS B 1 17.871 4.384 6.611 1.00 31.34 N ATOM 259 CA LYS B 1 17.419 5.379 5.646 1.00 44.14 C ATOM 260 C LYS B 1 16.096 4.960 5.013 1.00 65.23 C ATOM 261 O LYS B 1 16.053 4.552 3.852 1.00 5.03 O ATOM 262 CB LYS B 1 18.476 5.581 4.557 1.00 44.12 C ATOM 263 CG LYS B 1 19.513 6.634 4.905 1.00 74.30 C ATOM 264 CD LYS B 1 20.922 6.067 4.857 1.00 52.42 C ATOM 265 CE LYS B 1 21.941 7.061 5.391 1.00 64.04 C ATOM 266 NZ LYS B 1 23.338 6.575 5.210 1.00 31.23 N ATOM 0 H1 LYS B 1 18.532 4.826 7.281 1.00 31.34 H new ATOM 0 H2 LYS B 1 17.052 4.007 7.130 1.00 31.34 H new ATOM 0 H3 LYS B 1 18.351 3.609 6.111 1.00 31.34 H new ATOM 0 HA LYS B 1 17.267 6.320 6.175 1.00 44.14 H new ATOM 0 HB2 LYS B 1 18.981 4.633 4.372 1.00 44.12 H new ATOM 0 HB3 LYS B 1 17.980 5.864 3.629 1.00 44.12 H new ATOM 0 HG2 LYS B 1 19.432 7.469 4.209 1.00 74.30 H new ATOM 0 HG3 LYS B 1 19.312 7.028 5.901 1.00 74.30 H new ATOM 0 HD2 LYS B 1 20.966 5.149 5.443 1.00 52.42 H new ATOM 0 HD3 LYS B 1 21.174 5.802 3.830 1.00 52.42 H new ATOM 0 HE2 LYS B 1 21.820 8.016 4.879 1.00 64.04 H new ATOM 0 HE3 LYS B 1 21.753 7.240 6.450 1.00 64.04 H new ATOM 0 HZ1 LYS B 1 24.003 7.281 5.587 1.00 31.23 H new ATOM 0 HZ2 LYS B 1 23.462 5.677 5.719 1.00 31.23 H new ATOM 0 HZ3 LYS B 1 23.526 6.428 4.198 1.00 31.23 H new ATOM 280 N TYR B 2 15.018 5.066 5.782 1.00 75.14 N ATOM 281 CA TYR B 2 13.693 4.698 5.296 1.00 71.03 C ATOM 282 C TYR B 2 12.740 5.887 5.362 1.00 30.14 C ATOM 283 O TYR B 2 12.048 6.195 4.391 1.00 43.21 O ATOM 284 CB TYR B 2 13.132 3.533 6.116 1.00 75.24 C ATOM 285 CG TYR B 2 13.787 3.374 7.469 1.00 1.33 C ATOM 286 CD1 TYR B 2 14.863 2.512 7.643 1.00 52.52 C ATOM 287 CD2 TYR B 2 13.332 4.085 8.572 1.00 53.11 C ATOM 288 CE1 TYR B 2 15.465 2.361 8.878 1.00 52.33 C ATOM 289 CE2 TYR B 2 13.928 3.942 9.809 1.00 53.34 C ATOM 290 CZ TYR B 2 14.994 3.079 9.958 1.00 54.44 C ATOM 291 OH TYR B 2 15.590 2.934 11.189 1.00 12.44 O ATOM 0 H TYR B 2 15.035 5.404 6.744 1.00 75.14 H new ATOM 0 HA TYR B 2 13.787 4.389 4.255 1.00 71.03 H new ATOM 0 HB2 TYR B 2 12.061 3.680 6.255 1.00 75.24 H new ATOM 0 HB3 TYR B 2 13.256 2.609 5.551 1.00 75.24 H new ATOM 0 HD1 TYR B 2 15.235 1.950 6.799 1.00 52.52 H new ATOM 0 HD2 TYR B 2 12.498 4.761 8.460 1.00 53.11 H new ATOM 0 HE1 TYR B 2 16.299 1.685 8.997 1.00 52.33 H new ATOM 0 HE2 TYR B 2 13.562 4.503 10.656 1.00 53.34 H new ATOM 0 HH TYR B 2 15.139 3.511 11.841 1.00 12.44 H new ATOM 301 N GLU B 3 12.710 6.550 6.513 1.00 15.12 N ATOM 302 CA GLU B 3 11.841 7.706 6.705 1.00 51.41 C ATOM 303 C GLU B 3 12.064 8.744 5.609 1.00 1.44 C ATOM 304 O GLU B 3 11.112 9.249 5.015 1.00 53.22 O ATOM 305 CB GLU B 3 12.089 8.336 8.077 1.00 2.21 C ATOM 306 CG GLU B 3 13.552 8.640 8.351 1.00 13.10 C ATOM 307 CD GLU B 3 13.803 9.052 9.789 1.00 31.14 C ATOM 308 OE1 GLU B 3 13.829 8.162 10.664 1.00 20.33 O ATOM 309 OE2 GLU B 3 13.974 10.263 10.038 1.00 74.41 O ATOM 0 H GLU B 3 13.276 6.308 7.326 1.00 15.12 H new ATOM 0 HA GLU B 3 10.808 7.363 6.651 1.00 51.41 H new ATOM 0 HB2 GLU B 3 11.514 9.259 8.153 1.00 2.21 H new ATOM 0 HB3 GLU B 3 11.715 7.664 8.849 1.00 2.21 H new ATOM 0 HG2 GLU B 3 14.152 7.760 8.119 1.00 13.10 H new ATOM 0 HG3 GLU B 3 13.885 9.437 7.685 1.00 13.10 H new ATOM 316 N ILE B 4 13.329 9.056 5.347 1.00 62.15 N ATOM 317 CA ILE B 4 13.678 10.032 4.322 1.00 62.13 C ATOM 318 C ILE B 4 13.304 9.528 2.932 1.00 24.44 C ATOM 319 O ILE B 4 13.382 10.266 1.950 1.00 45.51 O ATOM 320 CB ILE B 4 15.182 10.363 4.349 1.00 62.42 C ATOM 321 CG1 ILE B 4 15.979 9.274 3.627 1.00 73.21 C ATOM 322 CG2 ILE B 4 15.665 10.518 5.783 1.00 5.44 C ATOM 323 CD1 ILE B 4 15.846 7.907 4.261 1.00 14.42 C ATOM 0 H ILE B 4 14.129 8.647 5.830 1.00 62.15 H new ATOM 0 HA ILE B 4 13.111 10.937 4.542 1.00 62.13 H new ATOM 0 HB ILE B 4 15.340 11.308 3.829 1.00 62.42 H new ATOM 0 HG12 ILE B 4 15.647 9.219 2.590 1.00 73.21 H new ATOM 0 HG13 ILE B 4 17.032 9.557 3.610 1.00 73.21 H new ATOM 0 HG21 ILE B 4 16.730 10.752 5.785 1.00 5.44 H new ATOM 0 HG22 ILE B 4 15.115 11.325 6.267 1.00 5.44 H new ATOM 0 HG23 ILE B 4 15.497 9.588 6.326 1.00 5.44 H new ATOM 0 HD11 ILE B 4 16.437 7.185 3.697 1.00 14.42 H new ATOM 0 HD12 ILE B 4 16.206 7.946 5.289 1.00 14.42 H new ATOM 0 HD13 ILE B 4 14.799 7.603 4.254 1.00 14.42 H new ATOM 335 N THR B 5 12.895 8.265 2.857 1.00 4.24 N ATOM 336 CA THR B 5 12.508 7.661 1.589 1.00 23.03 C ATOM 337 C THR B 5 10.992 7.658 1.421 1.00 44.35 C ATOM 338 O THR B 5 10.481 7.667 0.301 1.00 1.32 O ATOM 339 CB THR B 5 13.030 6.218 1.471 1.00 35.34 C ATOM 340 OG1 THR B 5 14.202 6.054 2.277 1.00 65.03 O ATOM 341 CG2 THR B 5 13.351 5.874 0.024 1.00 21.53 C ATOM 0 H THR B 5 12.823 7.641 3.661 1.00 4.24 H new ATOM 0 HA THR B 5 12.956 8.266 0.801 1.00 23.03 H new ATOM 0 HB THR B 5 12.250 5.543 1.823 1.00 35.34 H new ATOM 0 HG1 THR B 5 14.627 5.196 2.066 1.00 65.03 H new ATOM 0 HG21 THR B 5 13.718 4.849 -0.034 1.00 21.53 H new ATOM 0 HG22 THR B 5 12.450 5.971 -0.582 1.00 21.53 H new ATOM 0 HG23 THR B 5 14.115 6.555 -0.351 1.00 21.53 H new ATOM 349 N THR B 6 10.278 7.643 2.542 1.00 63.53 N ATOM 350 CA THR B 6 8.821 7.637 2.520 1.00 43.54 C ATOM 351 C THR B 6 8.258 8.978 2.977 1.00 22.11 C ATOM 352 O THR B 6 7.044 9.186 2.974 1.00 50.31 O ATOM 353 CB THR B 6 8.250 6.521 3.416 1.00 64.24 C ATOM 354 OG1 THR B 6 6.828 6.656 3.519 1.00 44.33 O ATOM 355 CG2 THR B 6 8.871 6.569 4.803 1.00 74.41 C ATOM 0 H THR B 6 10.686 7.635 3.477 1.00 63.53 H new ATOM 0 HA THR B 6 8.522 7.453 1.488 1.00 43.54 H new ATOM 0 HB THR B 6 8.492 5.560 2.961 1.00 64.24 H new ATOM 0 HG1 THR B 6 6.396 6.082 2.853 1.00 44.33 H new ATOM 0 HG21 THR B 6 8.452 5.772 5.417 1.00 74.41 H new ATOM 0 HG22 THR B 6 9.950 6.437 4.723 1.00 74.41 H new ATOM 0 HG23 THR B 6 8.657 7.533 5.264 1.00 74.41 H new ATOM 363 N ILE B 7 9.147 9.884 3.369 1.00 34.42 N ATOM 364 CA ILE B 7 8.738 11.206 3.827 1.00 4.31 C ATOM 365 C ILE B 7 9.044 12.270 2.779 1.00 21.24 C ATOM 366 O ILE B 7 8.354 13.286 2.690 1.00 21.14 O ATOM 367 CB ILE B 7 9.436 11.585 5.147 1.00 44.31 C ATOM 368 CG1 ILE B 7 8.944 10.691 6.285 1.00 24.42 C ATOM 369 CG2 ILE B 7 9.190 13.051 5.474 1.00 73.41 C ATOM 370 CD1 ILE B 7 9.647 10.944 7.601 1.00 40.12 C ATOM 0 H ILE B 7 10.155 9.727 3.379 1.00 34.42 H new ATOM 0 HA ILE B 7 7.662 11.163 3.994 1.00 4.31 H new ATOM 0 HB ILE B 7 10.509 11.433 5.030 1.00 44.31 H new ATOM 0 HG12 ILE B 7 7.873 10.844 6.419 1.00 24.42 H new ATOM 0 HG13 ILE B 7 9.084 9.648 6.003 1.00 24.42 H new ATOM 0 HG21 ILE B 7 9.689 13.304 6.409 1.00 73.41 H new ATOM 0 HG22 ILE B 7 9.585 13.674 4.672 1.00 73.41 H new ATOM 0 HG23 ILE B 7 8.119 13.226 5.576 1.00 73.41 H new ATOM 0 HD11 ILE B 7 9.247 10.274 8.362 1.00 40.12 H new ATOM 0 HD12 ILE B 7 10.715 10.763 7.484 1.00 40.12 H new ATOM 0 HD13 ILE B 7 9.486 11.978 7.907 1.00 40.12 H new ATOM 382 N HIS B 8 10.082 12.030 1.986 1.00 32.25 N ATOM 383 CA HIS B 8 10.478 12.967 0.940 1.00 74.41 C ATOM 384 C HIS B 8 9.375 13.118 -0.101 1.00 43.21 C ATOM 385 O HIS B 8 9.154 14.205 -0.633 1.00 13.54 O ATOM 386 CB HIS B 8 11.769 12.498 0.268 1.00 44.20 C ATOM 387 CG HIS B 8 12.455 13.568 -0.525 1.00 64.53 C ATOM 388 ND1 HIS B 8 13.250 14.538 0.049 1.00 70.32 N ATOM 389 CD2 HIS B 8 12.463 13.817 -1.856 1.00 63.12 C ATOM 390 CE1 HIS B 8 13.715 15.337 -0.894 1.00 33.42 C ATOM 391 NE2 HIS B 8 13.252 14.920 -2.060 1.00 62.24 N ATOM 0 H HIS B 8 10.665 11.195 2.047 1.00 32.25 H new ATOM 0 HA HIS B 8 10.650 13.938 1.404 1.00 74.41 H new ATOM 0 HB2 HIS B 8 12.453 12.129 1.032 1.00 44.20 H new ATOM 0 HB3 HIS B 8 11.542 11.659 -0.390 1.00 44.20 H new ATOM 0 HD2 HIS B 8 11.944 13.252 -2.616 1.00 63.12 H new ATOM 0 HE1 HIS B 8 14.363 16.187 -0.739 1.00 33.42 H new ATOM 0 HE2 HIS B 8 13.449 15.349 -2.964 1.00 62.24 H new ATOM 399 N ASN B 9 8.684 12.019 -0.389 1.00 60.42 N ATOM 400 CA ASN B 9 7.604 12.030 -1.368 1.00 0.42 C ATOM 401 C ASN B 9 6.244 11.989 -0.677 1.00 22.32 C ATOM 402 O ASN B 9 5.226 11.689 -1.304 1.00 75.41 O ATOM 403 CB ASN B 9 7.740 10.841 -2.321 1.00 60.52 C ATOM 404 CG ASN B 9 7.034 9.602 -1.805 1.00 42.41 C ATOM 405 OD1 ASN B 9 7.500 8.954 -0.867 1.00 11.41 O ATOM 406 ND2 ASN B 9 5.904 9.267 -2.417 1.00 30.03 N ATOM 0 H ASN B 9 8.853 11.110 0.042 1.00 60.42 H new ATOM 0 HA ASN B 9 7.674 12.955 -1.940 1.00 0.42 H new ATOM 0 HB2 ASN B 9 7.330 11.110 -3.294 1.00 60.52 H new ATOM 0 HB3 ASN B 9 8.796 10.618 -2.471 1.00 60.52 H new ATOM 0 HD21 ASN B 9 5.385 8.443 -2.114 1.00 30.03 H new ATOM 0 HD22 ASN B 9 5.555 9.834 -3.190 1.00 30.03 H new ATOM 413 N LEU B 10 6.233 12.293 0.616 1.00 12.12 N ATOM 414 CA LEU B 10 4.998 12.293 1.392 1.00 31.05 C ATOM 415 C LEU B 10 4.707 13.681 1.952 1.00 32.23 C ATOM 416 O LEU B 10 3.548 14.071 2.104 1.00 13.21 O ATOM 417 CB LEU B 10 5.091 11.278 2.534 1.00 41.42 C ATOM 418 CG LEU B 10 4.314 11.625 3.804 1.00 74.24 C ATOM 419 CD1 LEU B 10 2.817 11.508 3.562 1.00 22.24 C ATOM 420 CD2 LEU B 10 4.741 10.725 4.954 1.00 43.22 C ATOM 0 H LEU B 10 7.066 12.543 1.149 1.00 12.12 H new ATOM 0 HA LEU B 10 4.180 12.011 0.729 1.00 31.05 H new ATOM 0 HB2 LEU B 10 4.737 10.315 2.167 1.00 41.42 H new ATOM 0 HB3 LEU B 10 6.141 11.152 2.797 1.00 41.42 H new ATOM 0 HG LEU B 10 4.539 12.657 4.074 1.00 74.24 H new ATOM 0 HD11 LEU B 10 2.280 11.759 4.477 1.00 22.24 H new ATOM 0 HD12 LEU B 10 2.522 12.194 2.768 1.00 22.24 H new ATOM 0 HD13 LEU B 10 2.575 10.487 3.267 1.00 22.24 H new ATOM 0 HD21 LEU B 10 4.177 10.987 5.849 1.00 43.22 H new ATOM 0 HD22 LEU B 10 4.546 9.685 4.694 1.00 43.22 H new ATOM 0 HD23 LEU B 10 5.806 10.858 5.144 1.00 43.22 H new ATOM 432 N PHE B 11 5.765 14.424 2.257 1.00 40.31 N ATOM 433 CA PHE B 11 5.623 15.770 2.799 1.00 11.11 C ATOM 434 C PHE B 11 4.794 16.649 1.866 1.00 24.41 C ATOM 435 O PHE B 11 4.326 17.718 2.256 1.00 61.42 O ATOM 436 CB PHE B 11 6.999 16.402 3.023 1.00 34.23 C ATOM 437 CG PHE B 11 7.345 16.586 4.473 1.00 65.12 C ATOM 438 CD1 PHE B 11 7.035 15.607 5.403 1.00 12.41 C ATOM 439 CD2 PHE B 11 7.982 17.738 4.906 1.00 35.22 C ATOM 440 CE1 PHE B 11 7.352 15.775 6.738 1.00 72.21 C ATOM 441 CE2 PHE B 11 8.301 17.911 6.239 1.00 61.44 C ATOM 442 CZ PHE B 11 7.986 16.928 7.156 1.00 50.12 C ATOM 0 H PHE B 11 6.730 14.117 2.138 1.00 40.31 H new ATOM 0 HA PHE B 11 5.105 15.695 3.755 1.00 11.11 H new ATOM 0 HB2 PHE B 11 7.758 15.777 2.553 1.00 34.23 H new ATOM 0 HB3 PHE B 11 7.031 17.371 2.524 1.00 34.23 H new ATOM 0 HD1 PHE B 11 6.540 14.703 5.081 1.00 12.41 H new ATOM 0 HD2 PHE B 11 8.232 18.510 4.193 1.00 35.22 H new ATOM 0 HE1 PHE B 11 7.104 15.005 7.453 1.00 72.21 H new ATOM 0 HE2 PHE B 11 8.796 18.814 6.563 1.00 61.44 H new ATOM 0 HZ PHE B 11 8.235 17.061 8.198 1.00 50.12 H new ATOM 452 N ARG B 12 4.618 16.189 0.632 1.00 1.31 N ATOM 453 CA ARG B 12 3.848 16.931 -0.358 1.00 12.33 C ATOM 454 C ARG B 12 2.652 17.622 0.291 1.00 13.44 C ATOM 455 O ARG B 12 2.646 18.841 0.467 1.00 72.44 O ATOM 456 CB ARG B 12 3.370 15.996 -1.470 1.00 53.25 C ATOM 457 CG ARG B 12 4.318 15.923 -2.655 1.00 31.52 C ATOM 458 CD ARG B 12 3.939 14.797 -3.604 1.00 15.12 C ATOM 459 NE ARG B 12 3.798 15.263 -4.979 1.00 35.11 N ATOM 460 CZ ARG B 12 3.482 14.468 -5.996 1.00 0.10 C ATOM 461 NH1 ARG B 12 3.275 13.175 -5.791 1.00 63.31 N ATOM 462 NH2 ARG B 12 3.372 14.967 -7.221 1.00 51.11 N ATOM 0 H ARG B 12 4.999 15.305 0.294 1.00 1.31 H new ATOM 0 HA ARG B 12 4.497 17.694 -0.789 1.00 12.33 H new ATOM 0 HB2 ARG B 12 3.238 14.995 -1.059 1.00 53.25 H new ATOM 0 HB3 ARG B 12 2.392 16.329 -1.818 1.00 53.25 H new ATOM 0 HG2 ARG B 12 4.305 16.872 -3.191 1.00 31.52 H new ATOM 0 HG3 ARG B 12 5.337 15.772 -2.298 1.00 31.52 H new ATOM 0 HD2 ARG B 12 4.699 14.017 -3.562 1.00 15.12 H new ATOM 0 HD3 ARG B 12 3.002 14.347 -3.276 1.00 15.12 H new ATOM 0 HE ARG B 12 3.950 16.253 -5.170 1.00 35.11 H new ATOM 0 HH11 ARG B 12 3.358 12.788 -4.851 1.00 63.31 H new ATOM 0 HH12 ARG B 12 3.033 12.567 -6.573 1.00 63.31 H new ATOM 0 HH21 ARG B 12 3.530 15.962 -7.383 1.00 51.11 H new ATOM 0 HH22 ARG B 12 3.129 14.356 -8.001 1.00 51.11 H new ATOM 476 N LYS B 13 1.641 16.836 0.643 1.00 11.54 N ATOM 477 CA LYS B 13 0.439 17.371 1.272 1.00 32.10 C ATOM 478 C LYS B 13 0.216 16.739 2.642 1.00 13.04 C ATOM 479 O LYS B 13 -0.570 17.240 3.448 1.00 24.23 O ATOM 480 CB LYS B 13 -0.781 17.125 0.381 1.00 12.11 C ATOM 481 CG LYS B 13 -1.103 18.287 -0.542 1.00 23.41 C ATOM 482 CD LYS B 13 -2.405 18.060 -1.292 1.00 13.50 C ATOM 483 CE LYS B 13 -2.408 18.779 -2.633 1.00 25.31 C ATOM 484 NZ LYS B 13 -1.865 17.922 -3.723 1.00 72.55 N ATOM 0 H LYS B 13 1.630 15.826 0.503 1.00 11.54 H new ATOM 0 HA LYS B 13 0.575 18.445 1.403 1.00 32.10 H new ATOM 0 HB2 LYS B 13 -0.608 16.232 -0.219 1.00 12.11 H new ATOM 0 HB3 LYS B 13 -1.646 16.922 1.012 1.00 12.11 H new ATOM 0 HG2 LYS B 13 -1.173 19.206 0.040 1.00 23.41 H new ATOM 0 HG3 LYS B 13 -0.290 18.422 -1.255 1.00 23.41 H new ATOM 0 HD2 LYS B 13 -2.554 16.992 -1.450 1.00 13.50 H new ATOM 0 HD3 LYS B 13 -3.241 18.412 -0.687 1.00 13.50 H new ATOM 0 HE2 LYS B 13 -3.426 19.081 -2.881 1.00 25.31 H new ATOM 0 HE3 LYS B 13 -1.815 19.690 -2.558 1.00 25.31 H new ATOM 0 HZ1 LYS B 13 -1.884 18.448 -4.620 1.00 72.55 H new ATOM 0 HZ2 LYS B 13 -0.885 17.655 -3.499 1.00 72.55 H new ATOM 0 HZ3 LYS B 13 -2.446 17.064 -3.812 1.00 72.55 H new ATOM 498 N LEU B 14 0.911 15.637 2.901 1.00 52.22 N ATOM 499 CA LEU B 14 0.790 14.937 4.175 1.00 14.12 C ATOM 500 C LEU B 14 2.113 14.954 4.934 1.00 60.32 C ATOM 501 O LEU B 14 3.081 14.308 4.531 1.00 12.42 O ATOM 502 CB LEU B 14 0.339 13.494 3.946 1.00 51.34 C ATOM 503 CG LEU B 14 -1.161 13.284 3.739 1.00 62.44 C ATOM 504 CD1 LEU B 14 -1.466 11.817 3.480 1.00 62.31 C ATOM 505 CD2 LEU B 14 -1.942 13.789 4.944 1.00 63.30 C ATOM 0 H LEU B 14 1.565 15.209 2.245 1.00 52.22 H new ATOM 0 HA LEU B 14 0.041 15.454 4.775 1.00 14.12 H new ATOM 0 HB2 LEU B 14 0.864 13.105 3.074 1.00 51.34 H new ATOM 0 HB3 LEU B 14 0.655 12.896 4.801 1.00 51.34 H new ATOM 0 HG LEU B 14 -1.470 13.857 2.865 1.00 62.44 H new ATOM 0 HD11 LEU B 14 -2.539 11.688 3.335 1.00 62.31 H new ATOM 0 HD12 LEU B 14 -0.937 11.488 2.586 1.00 62.31 H new ATOM 0 HD13 LEU B 14 -1.141 11.222 4.333 1.00 62.31 H new ATOM 0 HD21 LEU B 14 -3.008 13.631 4.779 1.00 63.30 H new ATOM 0 HD22 LEU B 14 -1.628 13.245 5.835 1.00 63.30 H new ATOM 0 HD23 LEU B 14 -1.750 14.853 5.082 1.00 63.30 H new ATOM 517 N THR B 15 2.149 15.696 6.036 1.00 35.20 N ATOM 518 CA THR B 15 3.351 15.796 6.852 1.00 71.31 C ATOM 519 C THR B 15 3.936 14.419 7.140 1.00 61.23 C ATOM 520 O THR B 15 4.863 13.971 6.464 1.00 50.15 O ATOM 521 CB THR B 15 3.067 16.511 8.187 1.00 0.12 C ATOM 522 OG1 THR B 15 3.974 16.047 9.194 1.00 43.52 O ATOM 523 CG2 THR B 15 1.635 16.268 8.637 1.00 64.34 C ATOM 0 H THR B 15 1.358 16.237 6.384 1.00 35.20 H new ATOM 0 HA THR B 15 4.072 16.382 6.282 1.00 71.31 H new ATOM 0 HB THR B 15 3.207 17.582 8.037 1.00 0.12 H new ATOM 0 HG1 THR B 15 3.788 16.507 10.039 1.00 43.52 H new ATOM 0 HG21 THR B 15 1.458 16.783 9.581 1.00 64.34 H new ATOM 0 HG22 THR B 15 0.947 16.648 7.882 1.00 64.34 H new ATOM 0 HG23 THR B 15 1.472 15.199 8.770 1.00 64.34 H new ATOM 531 N HIS B 16 3.389 13.748 8.150 1.00 53.20 N ATOM 532 CA HIS B 16 3.857 12.420 8.527 1.00 70.54 C ATOM 533 C HIS B 16 2.700 11.425 8.557 1.00 64.30 C ATOM 534 O HIS B 16 2.142 11.140 9.617 1.00 55.32 O ATOM 535 CB HIS B 16 4.541 12.465 9.894 1.00 12.51 C ATOM 536 CG HIS B 16 3.895 13.413 10.856 1.00 41.10 C ATOM 537 ND1 HIS B 16 2.527 13.515 11.008 1.00 2.14 N ATOM 538 CD2 HIS B 16 4.435 14.304 11.720 1.00 23.11 C ATOM 539 CE1 HIS B 16 2.256 14.429 11.923 1.00 64.34 C ATOM 540 NE2 HIS B 16 3.396 14.923 12.371 1.00 54.30 N ATOM 0 H HIS B 16 2.622 14.103 8.721 1.00 53.20 H new ATOM 0 HA HIS B 16 4.578 12.091 7.779 1.00 70.54 H new ATOM 0 HB2 HIS B 16 4.538 11.464 10.326 1.00 12.51 H new ATOM 0 HB3 HIS B 16 5.584 12.751 9.760 1.00 12.51 H new ATOM 0 HD1 HIS B 16 1.834 12.970 10.495 1.00 2.14 H new ATOM 0 HD2 HIS B 16 5.488 14.493 11.870 1.00 23.11 H new ATOM 0 HE1 HIS B 16 1.269 14.722 12.249 1.00 64.34 H new ATOM 548 N ARG B 17 2.347 10.900 7.389 1.00 33.12 N ATOM 549 CA ARG B 17 1.256 9.939 7.282 1.00 72.52 C ATOM 550 C ARG B 17 1.748 8.621 6.690 1.00 11.05 C ATOM 551 O ARG B 17 1.863 7.617 7.393 1.00 74.14 O ATOM 552 CB ARG B 17 0.129 10.510 6.418 1.00 13.15 C ATOM 553 CG ARG B 17 -0.852 11.375 7.191 1.00 65.24 C ATOM 554 CD ARG B 17 -0.161 12.575 7.819 1.00 13.41 C ATOM 555 NE ARG B 17 -1.107 13.632 8.165 1.00 22.45 N ATOM 556 CZ ARG B 17 -1.985 13.536 9.158 1.00 70.41 C ATOM 557 NH1 ARG B 17 -2.037 12.437 9.898 1.00 51.12 N ATOM 558 NH2 ARG B 17 -2.813 14.542 9.412 1.00 73.41 N ATOM 0 H ARG B 17 2.800 11.124 6.503 1.00 33.12 H new ATOM 0 HA ARG B 17 0.875 9.746 8.285 1.00 72.52 H new ATOM 0 HB2 ARG B 17 0.564 11.101 5.612 1.00 13.15 H new ATOM 0 HB3 ARG B 17 -0.414 9.687 5.953 1.00 13.15 H new ATOM 0 HG2 ARG B 17 -1.642 11.717 6.523 1.00 65.24 H new ATOM 0 HG3 ARG B 17 -1.329 10.780 7.970 1.00 65.24 H new ATOM 0 HD2 ARG B 17 0.372 12.258 8.715 1.00 13.41 H new ATOM 0 HD3 ARG B 17 0.584 12.968 7.127 1.00 13.41 H new ATOM 0 HE ARG B 17 -1.093 14.491 7.615 1.00 22.45 H new ATOM 0 HH11 ARG B 17 -1.402 11.662 9.706 1.00 51.12 H new ATOM 0 HH12 ARG B 17 -2.712 12.366 10.659 1.00 51.12 H new ATOM 0 HH21 ARG B 17 -2.775 15.389 8.845 1.00 73.41 H new ATOM 0 HH22 ARG B 17 -3.487 14.468 10.174 1.00 73.41 H new ATOM 572 N LEU B 18 2.037 8.632 5.393 1.00 24.12 N ATOM 573 CA LEU B 18 2.516 7.439 4.706 1.00 72.32 C ATOM 574 C LEU B 18 3.802 6.923 5.344 1.00 34.22 C ATOM 575 O LEU B 18 4.283 5.840 5.008 1.00 41.44 O ATOM 576 CB LEU B 18 2.753 7.739 3.224 1.00 60.54 C ATOM 577 CG LEU B 18 1.549 8.272 2.448 1.00 31.05 C ATOM 578 CD1 LEU B 18 1.999 8.936 1.155 1.00 23.11 C ATOM 579 CD2 LEU B 18 0.562 7.151 2.157 1.00 3.40 C ATOM 0 H LEU B 18 1.948 9.455 4.797 1.00 24.12 H new ATOM 0 HA LEU B 18 1.752 6.667 4.796 1.00 72.32 H new ATOM 0 HB2 LEU B 18 3.562 8.466 3.146 1.00 60.54 H new ATOM 0 HB3 LEU B 18 3.097 6.825 2.739 1.00 60.54 H new ATOM 0 HG LEU B 18 1.048 9.020 3.062 1.00 31.05 H new ATOM 0 HD11 LEU B 18 1.129 9.309 0.616 1.00 23.11 H new ATOM 0 HD12 LEU B 18 2.667 9.766 1.386 1.00 23.11 H new ATOM 0 HD13 LEU B 18 2.525 8.209 0.536 1.00 23.11 H new ATOM 0 HD21 LEU B 18 -0.289 7.550 1.604 1.00 3.40 H new ATOM 0 HD22 LEU B 18 1.052 6.380 1.563 1.00 3.40 H new ATOM 0 HD23 LEU B 18 0.214 6.719 3.096 1.00 3.40 H new ATOM 591 N PHE B 19 4.353 7.704 6.266 1.00 11.44 N ATOM 592 CA PHE B 19 5.583 7.326 6.953 1.00 74.13 C ATOM 593 C PHE B 19 5.364 6.089 7.820 1.00 51.34 C ATOM 594 O PHE B 19 6.107 5.112 7.724 1.00 10.43 O ATOM 595 CB PHE B 19 6.087 8.484 7.816 1.00 65.41 C ATOM 596 CG PHE B 19 7.223 8.104 8.724 1.00 31.01 C ATOM 597 CD1 PHE B 19 7.288 8.600 10.016 1.00 15.02 C ATOM 598 CD2 PHE B 19 8.224 7.253 8.285 1.00 62.24 C ATOM 599 CE1 PHE B 19 8.332 8.253 10.855 1.00 51.10 C ATOM 600 CE2 PHE B 19 9.268 6.902 9.119 1.00 43.03 C ATOM 601 CZ PHE B 19 9.324 7.404 10.405 1.00 42.35 C ATOM 0 H PHE B 19 3.968 8.603 6.555 1.00 11.44 H new ATOM 0 HA PHE B 19 6.333 7.091 6.198 1.00 74.13 H new ATOM 0 HB2 PHE B 19 6.408 9.298 7.166 1.00 65.41 H new ATOM 0 HB3 PHE B 19 5.262 8.864 8.419 1.00 65.41 H new ATOM 0 HD1 PHE B 19 6.515 9.265 10.372 1.00 15.02 H new ATOM 0 HD2 PHE B 19 8.188 6.860 7.280 1.00 62.24 H new ATOM 0 HE1 PHE B 19 8.371 8.645 11.860 1.00 51.10 H new ATOM 0 HE2 PHE B 19 10.041 6.235 8.766 1.00 43.03 H new ATOM 0 HZ PHE B 19 10.141 7.133 11.057 1.00 42.35 H new ATOM 611 N ARG B 20 4.339 6.139 8.665 1.00 54.34 N ATOM 612 CA ARG B 20 4.023 5.025 9.549 1.00 72.41 C ATOM 613 C ARG B 20 2.667 4.420 9.198 1.00 44.41 C ATOM 614 O ARG B 20 2.321 3.333 9.663 1.00 12.14 O ATOM 615 CB ARG B 20 4.024 5.487 11.008 1.00 55.44 C ATOM 616 CG ARG B 20 5.410 5.817 11.541 1.00 51.22 C ATOM 617 CD ARG B 20 5.370 6.993 12.503 1.00 41.24 C ATOM 618 NE ARG B 20 4.585 6.695 13.699 1.00 63.53 N ATOM 619 CZ ARG B 20 5.038 5.965 14.713 1.00 71.21 C ATOM 620 NH1 ARG B 20 6.264 5.462 14.675 1.00 73.22 N ATOM 621 NH2 ARG B 20 4.265 5.738 15.766 1.00 23.14 N ATOM 0 H ARG B 20 3.714 6.940 8.755 1.00 54.34 H new ATOM 0 HA ARG B 20 4.789 4.261 9.416 1.00 72.41 H new ATOM 0 HB2 ARG B 20 3.389 6.368 11.102 1.00 55.44 H new ATOM 0 HB3 ARG B 20 3.582 4.707 11.628 1.00 55.44 H new ATOM 0 HG2 ARG B 20 5.824 4.945 12.047 1.00 51.22 H new ATOM 0 HG3 ARG B 20 6.076 6.048 10.709 1.00 51.22 H new ATOM 0 HD2 ARG B 20 6.386 7.259 12.793 1.00 41.24 H new ATOM 0 HD3 ARG B 20 4.946 7.861 11.998 1.00 41.24 H new ATOM 0 HE ARG B 20 3.637 7.068 13.759 1.00 63.53 H new ATOM 0 HH11 ARG B 20 6.861 5.635 13.867 1.00 73.22 H new ATOM 0 HH12 ARG B 20 6.610 4.902 15.454 1.00 73.22 H new ATOM 0 HH21 ARG B 20 3.321 6.124 15.799 1.00 23.14 H new ATOM 0 HH22 ARG B 20 4.614 5.178 16.543 1.00 23.14 H new ATOM 635 N ARG B 21 1.902 5.132 8.376 1.00 12.23 N ATOM 636 CA ARG B 21 0.584 4.666 7.964 1.00 40.31 C ATOM 637 C ARG B 21 0.674 3.833 6.689 1.00 42.14 C ATOM 638 O ARG B 21 -0.251 3.099 6.347 1.00 3.44 O ATOM 639 CB ARG B 21 -0.355 5.854 7.744 1.00 74.10 C ATOM 640 CG ARG B 21 -0.434 6.796 8.934 1.00 23.32 C ATOM 641 CD ARG B 21 -1.148 6.147 10.111 1.00 63.22 C ATOM 642 NE ARG B 21 -2.322 6.911 10.526 1.00 41.25 N ATOM 643 CZ ARG B 21 -2.255 8.065 11.179 1.00 73.42 C ATOM 644 NH1 ARG B 21 -1.076 8.588 11.489 1.00 54.24 N ATOM 645 NH2 ARG B 21 -3.368 8.700 11.522 1.00 0.24 N ATOM 0 H ARG B 21 2.173 6.033 7.983 1.00 12.23 H new ATOM 0 HA ARG B 21 0.185 4.038 8.760 1.00 40.31 H new ATOM 0 HB2 ARG B 21 -0.021 6.413 6.870 1.00 74.10 H new ATOM 0 HB3 ARG B 21 -1.354 5.480 7.520 1.00 74.10 H new ATOM 0 HG2 ARG B 21 0.572 7.090 9.234 1.00 23.32 H new ATOM 0 HG3 ARG B 21 -0.959 7.706 8.645 1.00 23.32 H new ATOM 0 HD2 ARG B 21 -1.451 5.136 9.839 1.00 63.22 H new ATOM 0 HD3 ARG B 21 -0.458 6.058 10.950 1.00 63.22 H new ATOM 0 HE ARG B 21 -3.244 6.537 10.302 1.00 41.25 H new ATOM 0 HH11 ARG B 21 -0.218 8.103 11.226 1.00 54.24 H new ATOM 0 HH12 ARG B 21 -1.027 9.475 11.991 1.00 54.24 H new ATOM 0 HH21 ARG B 21 -4.276 8.302 11.284 1.00 0.24 H new ATOM 0 HH22 ARG B 21 -3.315 9.587 12.024 1.00 0.24 H new ATOM 659 N ASN B 22 1.798 3.953 5.989 1.00 22.41 N ATOM 660 CA ASN B 22 2.011 3.213 4.750 1.00 23.41 C ATOM 661 C ASN B 22 3.248 2.326 4.852 1.00 13.42 C ATOM 662 O ASN B 22 3.213 1.150 4.490 1.00 71.43 O ATOM 663 CB ASN B 22 2.157 4.179 3.572 1.00 22.13 C ATOM 664 CG ASN B 22 1.789 3.535 2.249 1.00 1.03 C ATOM 665 OD1 ASN B 22 0.859 2.733 2.173 1.00 44.21 O ATOM 666 ND2 ASN B 22 2.522 3.886 1.198 1.00 72.24 N ATOM 0 H ASN B 22 2.575 4.556 6.259 1.00 22.41 H new ATOM 0 HA ASN B 22 1.142 2.576 4.583 1.00 23.41 H new ATOM 0 HB2 ASN B 22 1.523 5.050 3.738 1.00 22.13 H new ATOM 0 HB3 ASN B 22 3.185 4.538 3.525 1.00 22.13 H new ATOM 0 HD21 ASN B 22 2.323 3.486 0.281 1.00 72.24 H new ATOM 0 HD22 ASN B 22 3.284 4.555 1.308 1.00 72.24 H new ATOM 673 N PHE B 23 4.340 2.899 5.347 1.00 73.12 N ATOM 674 CA PHE B 23 5.589 2.162 5.496 1.00 73.21 C ATOM 675 C PHE B 23 5.852 1.828 6.962 1.00 1.43 C ATOM 676 O PHE B 23 6.966 1.464 7.337 1.00 25.35 O ATOM 677 CB PHE B 23 6.756 2.972 4.930 1.00 71.53 C ATOM 678 CG PHE B 23 6.769 3.036 3.428 1.00 4.15 C ATOM 679 CD1 PHE B 23 7.504 2.123 2.689 1.00 32.42 C ATOM 680 CD2 PHE B 23 6.046 4.008 2.757 1.00 11.01 C ATOM 681 CE1 PHE B 23 7.518 2.177 1.309 1.00 45.14 C ATOM 682 CE2 PHE B 23 6.056 4.068 1.376 1.00 72.35 C ATOM 683 CZ PHE B 23 6.794 3.152 0.651 1.00 14.53 C ATOM 0 H PHE B 23 4.385 3.871 5.652 1.00 73.12 H new ATOM 0 HA PHE B 23 5.499 1.230 4.939 1.00 73.21 H new ATOM 0 HB2 PHE B 23 6.712 3.986 5.329 1.00 71.53 H new ATOM 0 HB3 PHE B 23 7.693 2.535 5.275 1.00 71.53 H new ATOM 0 HD1 PHE B 23 8.073 1.360 3.199 1.00 32.42 H new ATOM 0 HD2 PHE B 23 5.468 4.727 3.319 1.00 11.01 H new ATOM 0 HE1 PHE B 23 8.094 1.458 0.745 1.00 45.14 H new ATOM 0 HE2 PHE B 23 5.487 4.830 0.864 1.00 72.35 H new ATOM 0 HZ PHE B 23 6.805 3.198 -0.428 1.00 14.53 H new ATOM 693 N GLY B 24 4.817 1.956 7.787 1.00 71.12 N ATOM 694 CA GLY B 24 4.956 1.666 9.202 1.00 2.42 C ATOM 695 C GLY B 24 4.492 0.266 9.555 1.00 0.52 C ATOM 696 O GLY B 24 4.869 -0.277 10.593 1.00 62.30 O ATOM 0 H GLY B 24 3.885 2.255 7.500 1.00 71.12 H new ATOM 0 HA2 GLY B 24 6.000 1.784 9.493 1.00 2.42 H new ATOM 0 HA3 GLY B 24 4.381 2.392 9.777 1.00 2.42 H new ATOM 700 N TYR B 25 3.669 -0.317 8.691 1.00 62.22 N ATOM 701 CA TYR B 25 3.148 -1.660 8.918 1.00 34.34 C ATOM 702 C TYR B 25 4.169 -2.717 8.509 1.00 53.13 C ATOM 703 O TYR B 25 3.935 -3.917 8.658 1.00 62.24 O ATOM 704 CB TYR B 25 1.847 -1.864 8.141 1.00 4.13 C ATOM 705 CG TYR B 25 0.636 -2.056 9.027 1.00 41.54 C ATOM 706 CD1 TYR B 25 0.064 -0.981 9.696 1.00 52.05 C ATOM 707 CD2 TYR B 25 0.065 -3.311 9.195 1.00 33.10 C ATOM 708 CE1 TYR B 25 -1.042 -1.150 10.507 1.00 64.11 C ATOM 709 CE2 TYR B 25 -1.041 -3.490 10.003 1.00 51.24 C ATOM 710 CZ TYR B 25 -1.590 -2.407 10.656 1.00 50.13 C ATOM 711 OH TYR B 25 -2.692 -2.582 11.463 1.00 10.30 O ATOM 0 H TYR B 25 3.348 0.119 7.827 1.00 62.22 H new ATOM 0 HA TYR B 25 2.947 -1.768 9.984 1.00 34.34 H new ATOM 0 HB2 TYR B 25 1.681 -1.002 7.495 1.00 4.13 H new ATOM 0 HB3 TYR B 25 1.954 -2.733 7.492 1.00 4.13 H new ATOM 0 HD1 TYR B 25 0.491 0.004 9.580 1.00 52.05 H new ATOM 0 HD2 TYR B 25 0.493 -4.161 8.685 1.00 33.10 H new ATOM 0 HE1 TYR B 25 -1.474 -0.304 11.021 1.00 64.11 H new ATOM 0 HE2 TYR B 25 -1.473 -4.473 10.122 1.00 51.24 H new ATOM 0 HH TYR B 25 -2.954 -3.526 11.459 1.00 10.30 H new ATOM 721 N THR B 26 5.306 -2.262 7.991 1.00 75.22 N ATOM 722 CA THR B 26 6.365 -3.166 7.558 1.00 54.11 C ATOM 723 C THR B 26 7.566 -3.094 8.493 1.00 53.22 C ATOM 724 O THR B 26 8.012 -4.110 9.027 1.00 2.30 O ATOM 725 CB THR B 26 6.825 -2.847 6.123 1.00 53.50 C ATOM 726 OG1 THR B 26 6.046 -3.591 5.181 1.00 21.50 O ATOM 727 CG2 THR B 26 8.299 -3.176 5.942 1.00 12.53 C ATOM 0 H THR B 26 5.517 -1.273 7.861 1.00 75.22 H new ATOM 0 HA THR B 26 5.950 -4.173 7.582 1.00 54.11 H new ATOM 0 HB THR B 26 6.683 -1.781 5.949 1.00 53.50 H new ATOM 0 HG1 THR B 26 6.344 -3.381 4.271 1.00 21.50 H new ATOM 0 HG21 THR B 26 8.601 -2.943 4.921 1.00 12.53 H new ATOM 0 HG22 THR B 26 8.892 -2.585 6.640 1.00 12.53 H new ATOM 0 HG23 THR B 26 8.461 -4.236 6.135 1.00 12.53 H new ATOM 735 N LEU B 27 8.086 -1.887 8.688 1.00 40.11 N ATOM 736 CA LEU B 27 9.237 -1.682 9.560 1.00 31.24 C ATOM 737 C LEU B 27 8.853 -1.880 11.024 1.00 71.11 C ATOM 738 O LEU B 27 9.692 -1.761 11.917 1.00 12.34 O ATOM 739 CB LEU B 27 9.812 -0.279 9.357 1.00 53.42 C ATOM 740 CG LEU B 27 9.111 0.850 10.114 1.00 71.11 C ATOM 741 CD1 LEU B 27 9.794 1.101 11.449 1.00 23.20 C ATOM 742 CD2 LEU B 27 9.090 2.120 9.276 1.00 15.32 C ATOM 0 H LEU B 27 7.729 -1.036 8.254 1.00 40.11 H new ATOM 0 HA LEU B 27 9.996 -2.420 9.299 1.00 31.24 H new ATOM 0 HB2 LEU B 27 10.861 -0.292 9.653 1.00 53.42 H new ATOM 0 HB3 LEU B 27 9.784 -0.047 8.292 1.00 53.42 H new ATOM 0 HG LEU B 27 8.081 0.549 10.307 1.00 71.11 H new ATOM 0 HD11 LEU B 27 9.282 1.907 11.974 1.00 23.20 H new ATOM 0 HD12 LEU B 27 9.757 0.194 12.053 1.00 23.20 H new ATOM 0 HD13 LEU B 27 10.833 1.382 11.279 1.00 23.20 H new ATOM 0 HD21 LEU B 27 8.588 2.913 9.830 1.00 15.32 H new ATOM 0 HD22 LEU B 27 10.112 2.425 9.052 1.00 15.32 H new ATOM 0 HD23 LEU B 27 8.555 1.933 8.345 1.00 15.32 H new ATOM 754 N ARG B 28 7.581 -2.183 11.261 1.00 42.12 N ATOM 755 CA ARG B 28 7.087 -2.398 12.615 1.00 5.14 C ATOM 756 C ARG B 28 7.861 -3.518 13.304 1.00 54.30 C ATOM 757 O ARG B 28 8.256 -3.391 14.463 1.00 33.45 O ATOM 758 CB ARG B 28 5.595 -2.736 12.588 1.00 53.45 C ATOM 759 CG ARG B 28 4.822 -2.171 13.769 1.00 15.04 C ATOM 760 CD ARG B 28 3.364 -1.922 13.411 1.00 65.53 C ATOM 761 NE ARG B 28 2.924 -0.587 13.811 1.00 32.02 N ATOM 762 CZ ARG B 28 1.665 -0.172 13.723 1.00 33.20 C ATOM 763 NH1 ARG B 28 0.727 -0.984 13.253 1.00 23.43 N ATOM 764 NH2 ARG B 28 1.342 1.056 14.105 1.00 12.44 N ATOM 0 H ARG B 28 6.874 -2.285 10.533 1.00 42.12 H new ATOM 0 HA ARG B 28 7.234 -1.477 13.180 1.00 5.14 H new ATOM 0 HB2 ARG B 28 5.161 -2.354 11.664 1.00 53.45 H new ATOM 0 HB3 ARG B 28 5.477 -3.819 12.572 1.00 53.45 H new ATOM 0 HG2 ARG B 28 4.879 -2.864 14.608 1.00 15.04 H new ATOM 0 HG3 ARG B 28 5.283 -1.238 14.095 1.00 15.04 H new ATOM 0 HD2 ARG B 28 3.229 -2.042 12.336 1.00 65.53 H new ATOM 0 HD3 ARG B 28 2.738 -2.671 13.896 1.00 65.53 H new ATOM 0 HE ARG B 28 3.621 0.061 14.178 1.00 32.02 H new ATOM 0 HH11 ARG B 28 0.972 -1.929 12.958 1.00 23.43 H new ATOM 0 HH12 ARG B 28 -0.239 -0.663 13.186 1.00 23.43 H new ATOM 0 HH21 ARG B 28 2.060 1.683 14.467 1.00 12.44 H new ATOM 0 HH22 ARG B 28 0.375 1.374 14.037 1.00 12.44 H new