USER MOD reduce.3.24.130724 H: found=0, std=0, add=396, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 394 hydrogens (9 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 FME CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 162:sc= -0.0573 (180deg=-0.42) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= -0.658 USER MOD Single : A 21 LYS NZ :NH3+ -137:sc= 0 (180deg=-0.156) USER MOD Single : A 22 GLN : amide:sc= -0.385 K(o=-0.39,f=-2.3!) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 GLN : amide:sc= -0.33 X(o=-0.33,f=-0.24) USER MOD Single : A 34 ASN : amide:sc= -0.0638 K(o=-0.064,f=-1.6!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 HIS : no HD1:sc= -0.394 K(o=-0.39,f=-1.2) USER MOD ----------------------------------------------------------------- HETATM 1 N FME A 1 1.848 -2.598 -3.024 1.00 14.43 N HETATM 2 CN FME A 1 1.143 -1.851 -2.093 1.00 40.22 C HETATM 3 O1 FME A 1 1.660 -1.104 -1.296 1.00 41.35 O HETATM 4 CA FME A 1 3.281 -2.257 -3.197 1.00 55.02 C HETATM 5 CB FME A 1 4.045 -3.348 -3.981 1.00 63.13 C HETATM 6 CG FME A 1 5.548 -3.069 -4.169 1.00 45.13 C HETATM 7 SD FME A 1 6.450 -3.667 -2.699 1.00 53.24 S HETATM 8 CE FME A 1 7.409 -4.978 -3.508 1.00 63.03 C HETATM 9 C FME A 1 3.499 -0.832 -3.703 1.00 11.21 C HETATM 10 O FME A 1 2.991 -0.429 -4.748 1.00 54.32 O HETATM 0 HG3 FME A 1 5.915 -3.569 -5.065 1.00 45.13 H new HETATM 0 HG2 FME A 1 5.719 -2.001 -4.307 1.00 45.13 H new HETATM 0 HE3 FME A 1 8.038 -5.477 -2.771 1.00 63.03 H new HETATM 0 HE2 FME A 1 6.729 -5.703 -3.955 1.00 63.03 H new HETATM 0 HE1 FME A 1 8.037 -4.543 -4.285 1.00 63.03 H new HETATM 0 HCN FME A 1 0.057 -1.943 -2.079 1.00 40.22 H new HETATM 0 HB3 FME A 1 3.928 -4.299 -3.462 1.00 63.13 H new HETATM 0 HB2 FME A 1 3.584 -3.461 -4.962 1.00 63.13 H new HETATM 0 HA FME A 1 3.733 -2.253 -2.205 1.00 55.02 H new HETATM 0 H FME A 1 1.405 -3.343 -3.562 1.00 14.43 H new ATOM 20 N GLY A 2 4.292 -0.078 -2.947 1.00 34.45 N ATOM 21 CA GLY A 2 4.601 1.287 -3.327 1.00 44.25 C ATOM 22 C GLY A 2 5.366 2.030 -2.250 1.00 41.41 C ATOM 23 O GLY A 2 5.125 3.214 -2.013 1.00 23.43 O ATOM 0 H GLY A 2 4.726 -0.389 -2.078 1.00 34.45 H new ATOM 0 HA2 GLY A 2 5.187 1.281 -4.246 1.00 44.25 H new ATOM 0 HA3 GLY A 2 3.675 1.819 -3.543 1.00 44.25 H new ATOM 27 N ALA A 3 6.290 1.334 -1.595 1.00 55.31 N ATOM 28 CA ALA A 3 7.092 1.936 -0.537 1.00 70.23 C ATOM 29 C ALA A 3 8.523 2.179 -1.005 1.00 21.45 C ATOM 30 O ALA A 3 9.116 3.216 -0.706 1.00 32.21 O ATOM 31 CB ALA A 3 7.082 1.051 0.701 1.00 52.33 C ATOM 0 H ALA A 3 6.501 0.353 -1.779 1.00 55.31 H new ATOM 0 HA ALA A 3 6.651 2.900 -0.284 1.00 70.23 H new ATOM 0 HB1 ALA A 3 7.685 1.513 1.483 1.00 52.33 H new ATOM 0 HB2 ALA A 3 6.058 0.932 1.055 1.00 52.33 H new ATOM 0 HB3 ALA A 3 7.496 0.074 0.453 1.00 52.33 H new ATOM 37 N ILE A 4 9.072 1.216 -1.738 1.00 5.23 N ATOM 38 CA ILE A 4 10.434 1.327 -2.246 1.00 21.31 C ATOM 39 C ILE A 4 10.511 2.320 -3.400 1.00 41.13 C ATOM 40 O ILE A 4 11.552 2.933 -3.637 1.00 33.11 O ATOM 41 CB ILE A 4 10.970 -0.037 -2.720 1.00 43.13 C ATOM 42 CG1 ILE A 4 10.708 -1.109 -1.661 1.00 23.13 C ATOM 43 CG2 ILE A 4 12.457 0.057 -3.030 1.00 52.21 C ATOM 44 CD1 ILE A 4 11.349 -0.807 -0.324 1.00 63.22 C ATOM 0 H ILE A 4 8.595 0.351 -1.993 1.00 5.23 H new ATOM 0 HA ILE A 4 11.051 1.684 -1.421 1.00 21.31 H new ATOM 0 HB ILE A 4 10.445 -0.319 -3.633 1.00 43.13 H new ATOM 0 HG12 ILE A 4 9.632 -1.217 -1.523 1.00 23.13 H new ATOM 0 HG13 ILE A 4 11.080 -2.067 -2.025 1.00 23.13 H new ATOM 0 HG21 ILE A 4 12.821 -0.915 -3.364 1.00 52.21 H new ATOM 0 HG22 ILE A 4 12.619 0.795 -3.816 1.00 52.21 H new ATOM 0 HG23 ILE A 4 12.997 0.358 -2.133 1.00 52.21 H new ATOM 0 HD11 ILE A 4 11.122 -1.609 0.378 1.00 63.22 H new ATOM 0 HD12 ILE A 4 12.429 -0.729 -0.448 1.00 63.22 H new ATOM 0 HD13 ILE A 4 10.959 0.135 0.062 1.00 63.22 H new ATOM 56 N ALA A 5 9.401 2.476 -4.115 1.00 24.50 N ATOM 57 CA ALA A 5 9.342 3.398 -5.242 1.00 72.53 C ATOM 58 C ALA A 5 9.674 4.820 -4.806 1.00 40.40 C ATOM 59 O ALA A 5 10.068 5.655 -5.621 1.00 23.11 O ATOM 60 CB ALA A 5 7.966 3.350 -5.891 1.00 22.12 C ATOM 0 H ALA A 5 8.531 1.976 -3.933 1.00 24.50 H new ATOM 0 HA ALA A 5 10.088 3.087 -5.973 1.00 72.53 H new ATOM 0 HB1 ALA A 5 7.936 4.043 -6.731 1.00 22.12 H new ATOM 0 HB2 ALA A 5 7.767 2.339 -6.247 1.00 22.12 H new ATOM 0 HB3 ALA A 5 7.209 3.633 -5.160 1.00 22.12 H new ATOM 66 N LYS A 6 9.512 5.092 -3.515 1.00 73.44 N ATOM 67 CA LYS A 6 9.795 6.414 -2.969 1.00 72.44 C ATOM 68 C LYS A 6 11.245 6.810 -3.228 1.00 12.01 C ATOM 69 O LYS A 6 11.545 7.979 -3.475 1.00 21.13 O ATOM 70 CB LYS A 6 9.508 6.439 -1.466 1.00 41.44 C ATOM 71 CG LYS A 6 8.106 6.910 -1.123 1.00 15.23 C ATOM 72 CD LYS A 6 7.080 5.810 -1.338 1.00 54.21 C ATOM 73 CE LYS A 6 5.663 6.317 -1.114 1.00 3.33 C ATOM 74 NZ LYS A 6 5.312 7.417 -2.055 1.00 21.41 N ATOM 0 H LYS A 6 9.186 4.413 -2.827 1.00 73.44 H new ATOM 0 HA LYS A 6 9.146 7.133 -3.468 1.00 72.44 H new ATOM 0 HB2 LYS A 6 9.656 5.438 -1.060 1.00 41.44 H new ATOM 0 HB3 LYS A 6 10.231 7.092 -0.977 1.00 41.44 H new ATOM 0 HG2 LYS A 6 8.076 7.239 -0.084 1.00 15.23 H new ATOM 0 HG3 LYS A 6 7.850 7.773 -1.738 1.00 15.23 H new ATOM 0 HD2 LYS A 6 7.172 5.419 -2.351 1.00 54.21 H new ATOM 0 HD3 LYS A 6 7.283 4.983 -0.657 1.00 54.21 H new ATOM 0 HE2 LYS A 6 4.959 5.494 -1.238 1.00 3.33 H new ATOM 0 HE3 LYS A 6 5.562 6.671 -0.088 1.00 3.33 H new ATOM 0 HZ1 LYS A 6 4.279 7.528 -2.089 1.00 21.41 H new ATOM 0 HZ2 LYS A 6 5.745 8.304 -1.729 1.00 21.41 H new ATOM 0 HZ3 LYS A 6 5.667 7.187 -3.005 1.00 21.41 H new ATOM 88 N LEU A 7 12.140 5.830 -3.171 1.00 42.33 N ATOM 89 CA LEU A 7 13.560 6.077 -3.401 1.00 75.20 C ATOM 90 C LEU A 7 13.882 6.051 -4.892 1.00 4.14 C ATOM 91 O LEU A 7 14.885 6.615 -5.330 1.00 60.02 O ATOM 92 CB LEU A 7 14.404 5.034 -2.667 1.00 32.23 C ATOM 93 CG LEU A 7 14.189 4.940 -1.156 1.00 23.34 C ATOM 94 CD1 LEU A 7 14.041 6.327 -0.550 1.00 70.21 C ATOM 95 CD2 LEU A 7 12.969 4.086 -0.842 1.00 64.23 C ATOM 0 H LEU A 7 11.908 4.858 -2.968 1.00 42.33 H new ATOM 0 HA LEU A 7 13.799 7.067 -3.013 1.00 75.20 H new ATOM 0 HB2 LEU A 7 14.199 4.057 -3.105 1.00 32.23 H new ATOM 0 HB3 LEU A 7 15.456 5.252 -2.851 1.00 32.23 H new ATOM 0 HG LEU A 7 15.064 4.464 -0.714 1.00 23.34 H new ATOM 0 HD11 LEU A 7 13.889 6.240 0.526 1.00 70.21 H new ATOM 0 HD12 LEU A 7 14.944 6.907 -0.743 1.00 70.21 H new ATOM 0 HD13 LEU A 7 13.184 6.830 -0.998 1.00 70.21 H new ATOM 0 HD21 LEU A 7 12.832 4.031 0.238 1.00 64.23 H new ATOM 0 HD22 LEU A 7 12.085 4.533 -1.298 1.00 64.23 H new ATOM 0 HD23 LEU A 7 13.115 3.082 -1.241 1.00 64.23 H new ATOM 107 N VAL A 8 13.025 5.395 -5.666 1.00 73.45 N ATOM 108 CA VAL A 8 13.217 5.298 -7.109 1.00 15.24 C ATOM 109 C VAL A 8 13.035 6.655 -7.779 1.00 52.31 C ATOM 110 O VAL A 8 13.994 7.251 -8.269 1.00 22.45 O ATOM 111 CB VAL A 8 12.237 4.291 -7.739 1.00 55.00 C ATOM 112 CG1 VAL A 8 12.416 4.244 -9.249 1.00 3.23 C ATOM 113 CG2 VAL A 8 12.426 2.911 -7.128 1.00 75.33 C ATOM 0 H VAL A 8 12.190 4.922 -5.319 1.00 73.45 H new ATOM 0 HA VAL A 8 14.237 4.950 -7.270 1.00 15.24 H new ATOM 0 HB VAL A 8 11.219 4.620 -7.528 1.00 55.00 H new ATOM 0 HG11 VAL A 8 11.715 3.527 -9.676 1.00 3.23 H new ATOM 0 HG12 VAL A 8 12.226 5.232 -9.669 1.00 3.23 H new ATOM 0 HG13 VAL A 8 13.436 3.940 -9.485 1.00 3.23 H new ATOM 0 HG21 VAL A 8 11.726 2.212 -7.585 1.00 75.33 H new ATOM 0 HG22 VAL A 8 13.446 2.571 -7.306 1.00 75.33 H new ATOM 0 HG23 VAL A 8 12.242 2.960 -6.055 1.00 75.33 H new ATOM 123 N ALA A 9 11.797 7.139 -7.797 1.00 42.21 N ATOM 124 CA ALA A 9 11.490 8.428 -8.405 1.00 75.43 C ATOM 125 C ALA A 9 12.398 9.524 -7.859 1.00 22.51 C ATOM 126 O ALA A 9 12.699 10.498 -8.550 1.00 35.54 O ATOM 127 CB ALA A 9 10.029 8.786 -8.173 1.00 21.41 C ATOM 0 H ALA A 9 10.991 6.658 -7.398 1.00 42.21 H new ATOM 0 HA ALA A 9 11.668 8.347 -9.477 1.00 75.43 H new ATOM 0 HB1 ALA A 9 9.813 9.751 -8.632 1.00 21.41 H new ATOM 0 HB2 ALA A 9 9.392 8.022 -8.618 1.00 21.41 H new ATOM 0 HB3 ALA A 9 9.834 8.842 -7.102 1.00 21.41 H new ATOM 133 N LYS A 10 12.833 9.359 -6.614 1.00 41.12 N ATOM 134 CA LYS A 10 13.708 10.334 -5.974 1.00 24.30 C ATOM 135 C LYS A 10 15.138 10.202 -6.489 1.00 40.33 C ATOM 136 O LYS A 10 15.659 11.107 -7.142 1.00 10.23 O ATOM 137 CB LYS A 10 13.684 10.151 -4.455 1.00 11.43 C ATOM 138 CG LYS A 10 14.039 11.412 -3.685 1.00 71.20 C ATOM 139 CD LYS A 10 15.540 11.540 -3.487 1.00 30.13 C ATOM 140 CE LYS A 10 15.952 12.988 -3.272 1.00 2.14 C ATOM 141 NZ LYS A 10 17.334 13.250 -3.760 1.00 25.31 N ATOM 0 H LYS A 10 12.594 8.559 -6.028 1.00 41.12 H new ATOM 0 HA LYS A 10 13.342 11.331 -6.220 1.00 24.30 H new ATOM 0 HB2 LYS A 10 12.691 9.818 -4.153 1.00 11.43 H new ATOM 0 HB3 LYS A 10 14.382 9.360 -4.182 1.00 11.43 H new ATOM 0 HG2 LYS A 10 13.666 12.284 -4.222 1.00 71.20 H new ATOM 0 HG3 LYS A 10 13.543 11.399 -2.715 1.00 71.20 H new ATOM 0 HD2 LYS A 10 15.847 10.942 -2.629 1.00 30.13 H new ATOM 0 HD3 LYS A 10 16.059 11.138 -4.358 1.00 30.13 H new ATOM 0 HE2 LYS A 10 15.253 13.645 -3.790 1.00 2.14 H new ATOM 0 HE3 LYS A 10 15.890 13.230 -2.211 1.00 2.14 H new ATOM 0 HZ1 LYS A 10 17.577 14.248 -3.595 1.00 25.31 H new ATOM 0 HZ2 LYS A 10 18.004 12.641 -3.248 1.00 25.31 H new ATOM 0 HZ3 LYS A 10 17.388 13.044 -4.778 1.00 25.31 H new ATOM 155 N PHE A 11 15.767 9.070 -6.194 1.00 20.44 N ATOM 156 CA PHE A 11 17.137 8.820 -6.628 1.00 34.13 C ATOM 157 C PHE A 11 17.161 8.198 -8.021 1.00 54.20 C ATOM 158 O PHE A 11 17.475 8.866 -9.005 1.00 61.23 O ATOM 159 CB PHE A 11 17.849 7.900 -5.634 1.00 43.12 C ATOM 160 CG PHE A 11 18.139 8.554 -4.313 1.00 41.15 C ATOM 161 CD1 PHE A 11 19.314 9.263 -4.119 1.00 72.24 C ATOM 162 CD2 PHE A 11 17.237 8.461 -3.266 1.00 73.33 C ATOM 163 CE1 PHE A 11 19.583 9.865 -2.905 1.00 22.21 C ATOM 164 CE2 PHE A 11 17.500 9.061 -2.049 1.00 45.05 C ATOM 165 CZ PHE A 11 18.675 9.765 -1.869 1.00 71.11 C ATOM 0 H PHE A 11 15.350 8.310 -5.656 1.00 20.44 H new ATOM 0 HA PHE A 11 17.660 9.776 -6.667 1.00 34.13 H new ATOM 0 HB2 PHE A 11 17.234 7.016 -5.465 1.00 43.12 H new ATOM 0 HB3 PHE A 11 18.786 7.558 -6.074 1.00 43.12 H new ATOM 0 HD1 PHE A 11 20.027 9.346 -4.926 1.00 72.24 H new ATOM 0 HD2 PHE A 11 16.317 7.913 -3.402 1.00 73.33 H new ATOM 0 HE1 PHE A 11 20.503 10.414 -2.766 1.00 22.21 H new ATOM 0 HE2 PHE A 11 16.789 8.980 -1.241 1.00 45.05 H new ATOM 0 HZ PHE A 11 18.883 10.236 -0.920 1.00 71.11 H new ATOM 175 N GLY A 12 16.826 6.913 -8.095 1.00 41.43 N ATOM 176 CA GLY A 12 16.816 6.222 -9.371 1.00 62.02 C ATOM 177 C GLY A 12 16.652 4.723 -9.217 1.00 50.01 C ATOM 178 O GLY A 12 17.035 4.152 -8.196 1.00 63.23 O ATOM 0 H GLY A 12 16.562 6.339 -7.294 1.00 41.43 H new ATOM 0 HA2 GLY A 12 16.005 6.612 -9.986 1.00 62.02 H new ATOM 0 HA3 GLY A 12 17.746 6.430 -9.901 1.00 62.02 H new ATOM 182 N TRP A 13 16.080 4.085 -10.232 1.00 13.15 N ATOM 183 CA TRP A 13 15.864 2.643 -10.203 1.00 71.22 C ATOM 184 C TRP A 13 17.158 1.905 -9.879 1.00 42.12 C ATOM 185 O TRP A 13 17.245 1.152 -8.909 1.00 43.10 O ATOM 186 CB TRP A 13 15.311 2.163 -11.546 1.00 70.30 C ATOM 187 CG TRP A 13 13.953 1.537 -11.440 1.00 24.53 C ATOM 188 CD1 TRP A 13 12.912 1.685 -12.311 1.00 21.51 C ATOM 189 CD2 TRP A 13 13.490 0.665 -10.402 1.00 44.22 C ATOM 190 NE1 TRP A 13 11.830 0.958 -11.877 1.00 74.34 N ATOM 191 CE2 TRP A 13 12.159 0.323 -10.709 1.00 70.32 C ATOM 192 CE3 TRP A 13 14.071 0.139 -9.245 1.00 44.42 C ATOM 193 CZ2 TRP A 13 11.402 -0.520 -9.900 1.00 11.03 C ATOM 194 CZ3 TRP A 13 13.319 -0.696 -8.443 1.00 35.54 C ATOM 195 CH2 TRP A 13 11.996 -1.020 -8.773 1.00 31.20 C ATOM 0 H TRP A 13 15.758 4.543 -11.084 1.00 13.15 H new ATOM 0 HA TRP A 13 15.138 2.425 -9.420 1.00 71.22 H new ATOM 0 HB2 TRP A 13 15.261 3.008 -12.233 1.00 70.30 H new ATOM 0 HB3 TRP A 13 16.003 1.441 -11.979 1.00 70.30 H new ATOM 0 HD1 TRP A 13 12.936 2.285 -13.209 1.00 21.51 H new ATOM 0 HE1 TRP A 13 10.927 0.900 -12.349 1.00 74.34 H new ATOM 0 HE3 TRP A 13 15.090 0.381 -8.983 1.00 44.42 H new ATOM 0 HZ2 TRP A 13 10.382 -0.770 -10.153 1.00 11.03 H new ATOM 0 HZ3 TRP A 13 13.758 -1.107 -7.546 1.00 35.54 H new ATOM 0 HH2 TRP A 13 11.434 -1.677 -8.125 1.00 31.20 H new ATOM 206 N PRO A 14 18.189 2.124 -10.709 1.00 2.23 N ATOM 207 CA PRO A 14 19.498 1.489 -10.530 1.00 2.25 C ATOM 208 C PRO A 14 20.240 2.024 -9.309 1.00 33.20 C ATOM 209 O PRO A 14 21.294 1.508 -8.937 1.00 2.31 O ATOM 210 CB PRO A 14 20.248 1.854 -11.813 1.00 42.20 C ATOM 211 CG PRO A 14 19.603 3.111 -12.285 1.00 13.45 C ATOM 212 CD PRO A 14 18.157 3.009 -11.885 1.00 54.32 C ATOM 0 HA PRO A 14 19.410 0.416 -10.362 1.00 2.25 H new ATOM 0 HB2 PRO A 14 21.311 2.002 -11.622 1.00 42.20 H new ATOM 0 HB3 PRO A 14 20.166 1.063 -12.558 1.00 42.20 H new ATOM 0 HG2 PRO A 14 20.073 3.984 -11.833 1.00 13.45 H new ATOM 0 HG3 PRO A 14 19.703 3.219 -13.365 1.00 13.45 H new ATOM 0 HD2 PRO A 14 17.738 3.985 -11.642 1.00 54.32 H new ATOM 0 HD3 PRO A 14 17.547 2.591 -12.686 1.00 54.32 H new ATOM 220 N ILE A 15 19.682 3.059 -8.690 1.00 72.21 N ATOM 221 CA ILE A 15 20.290 3.661 -7.511 1.00 1.45 C ATOM 222 C ILE A 15 19.706 3.074 -6.230 1.00 42.21 C ATOM 223 O ILE A 15 20.337 3.109 -5.174 1.00 4.53 O ATOM 224 CB ILE A 15 20.097 5.189 -7.496 1.00 2.32 C ATOM 225 CG1 ILE A 15 20.771 5.822 -8.715 1.00 41.10 C ATOM 226 CG2 ILE A 15 20.654 5.781 -6.209 1.00 53.15 C ATOM 227 CD1 ILE A 15 22.274 5.652 -8.731 1.00 1.23 C ATOM 0 H ILE A 15 18.810 3.498 -8.986 1.00 72.21 H new ATOM 0 HA ILE A 15 21.356 3.438 -7.557 1.00 1.45 H new ATOM 0 HB ILE A 15 19.030 5.406 -7.541 1.00 2.32 H new ATOM 0 HG12 ILE A 15 20.354 5.381 -9.620 1.00 41.10 H new ATOM 0 HG13 ILE A 15 20.534 6.886 -8.740 1.00 41.10 H new ATOM 0 HG21 ILE A 15 20.510 6.861 -6.213 1.00 53.15 H new ATOM 0 HG22 ILE A 15 20.133 5.349 -5.355 1.00 53.15 H new ATOM 0 HG23 ILE A 15 21.718 5.557 -6.136 1.00 53.15 H new ATOM 0 HD11 ILE A 15 22.684 6.125 -9.623 1.00 1.23 H new ATOM 0 HD12 ILE A 15 22.702 6.118 -7.844 1.00 1.23 H new ATOM 0 HD13 ILE A 15 22.520 4.590 -8.738 1.00 1.23 H new ATOM 239 N VAL A 16 18.497 2.532 -6.332 1.00 14.31 N ATOM 240 CA VAL A 16 17.828 1.934 -5.183 1.00 32.02 C ATOM 241 C VAL A 16 18.093 0.434 -5.112 1.00 2.42 C ATOM 242 O VAL A 16 18.060 -0.163 -4.036 1.00 34.31 O ATOM 243 CB VAL A 16 16.307 2.173 -5.231 1.00 50.23 C ATOM 244 CG1 VAL A 16 15.993 3.652 -5.066 1.00 4.41 C ATOM 245 CG2 VAL A 16 15.725 1.639 -6.531 1.00 62.42 C ATOM 0 H VAL A 16 17.961 2.495 -7.199 1.00 14.31 H new ATOM 0 HA VAL A 16 18.236 2.415 -4.294 1.00 32.02 H new ATOM 0 HB VAL A 16 15.846 1.633 -4.404 1.00 50.23 H new ATOM 0 HG11 VAL A 16 14.914 3.801 -5.103 1.00 4.41 H new ATOM 0 HG12 VAL A 16 16.375 4.000 -4.106 1.00 4.41 H new ATOM 0 HG13 VAL A 16 16.465 4.216 -5.871 1.00 4.41 H new ATOM 0 HG21 VAL A 16 14.650 1.816 -6.548 1.00 62.42 H new ATOM 0 HG22 VAL A 16 16.190 2.149 -7.375 1.00 62.42 H new ATOM 0 HG23 VAL A 16 15.918 0.569 -6.603 1.00 62.42 H new ATOM 255 N LYS A 17 18.358 -0.169 -6.265 1.00 70.25 N ATOM 256 CA LYS A 17 18.632 -1.600 -6.336 1.00 54.40 C ATOM 257 C LYS A 17 19.884 -1.954 -5.541 1.00 2.21 C ATOM 258 O LYS A 17 20.058 -3.095 -5.112 1.00 43.14 O ATOM 259 CB LYS A 17 18.799 -2.037 -7.793 1.00 41.51 C ATOM 260 CG LYS A 17 17.483 -2.286 -8.508 1.00 74.14 C ATOM 261 CD LYS A 17 16.956 -3.685 -8.235 1.00 12.22 C ATOM 262 CE LYS A 17 17.546 -4.701 -9.200 1.00 23.52 C ATOM 263 NZ LYS A 17 17.204 -6.098 -8.812 1.00 42.01 N ATOM 0 H LYS A 17 18.389 0.311 -7.164 1.00 70.25 H new ATOM 0 HA LYS A 17 17.785 -2.129 -5.900 1.00 54.40 H new ATOM 0 HB2 LYS A 17 19.356 -1.271 -8.332 1.00 41.51 H new ATOM 0 HB3 LYS A 17 19.398 -2.947 -7.824 1.00 41.51 H new ATOM 0 HG2 LYS A 17 16.747 -1.550 -8.185 1.00 74.14 H new ATOM 0 HG3 LYS A 17 17.619 -2.151 -9.581 1.00 74.14 H new ATOM 0 HD2 LYS A 17 17.196 -3.972 -7.211 1.00 12.22 H new ATOM 0 HD3 LYS A 17 15.869 -3.689 -8.321 1.00 12.22 H new ATOM 0 HE2 LYS A 17 17.177 -4.503 -10.206 1.00 23.52 H new ATOM 0 HE3 LYS A 17 18.630 -4.587 -9.230 1.00 23.52 H new ATOM 0 HZ1 LYS A 17 17.624 -6.761 -9.494 1.00 42.01 H new ATOM 0 HZ2 LYS A 17 17.578 -6.296 -7.862 1.00 42.01 H new ATOM 0 HZ3 LYS A 17 16.171 -6.214 -8.808 1.00 42.01 H new ATOM 277 N LYS A 18 20.754 -0.968 -5.346 1.00 31.42 N ATOM 278 CA LYS A 18 21.990 -1.174 -4.600 1.00 35.44 C ATOM 279 C LYS A 18 21.736 -1.102 -3.097 1.00 63.42 C ATOM 280 O LYS A 18 22.188 -1.962 -2.340 1.00 12.10 O ATOM 281 CB LYS A 18 23.033 -0.130 -5.002 1.00 51.24 C ATOM 282 CG LYS A 18 24.460 -0.542 -4.686 1.00 61.22 C ATOM 283 CD LYS A 18 25.463 0.230 -5.527 1.00 71.21 C ATOM 284 CE LYS A 18 25.880 1.525 -4.848 1.00 1.04 C ATOM 285 NZ LYS A 18 27.085 2.123 -5.486 1.00 51.44 N ATOM 0 H LYS A 18 20.626 -0.018 -5.695 1.00 31.42 H new ATOM 0 HA LYS A 18 22.369 -2.167 -4.840 1.00 35.44 H new ATOM 0 HB2 LYS A 18 22.948 0.063 -6.071 1.00 51.24 H new ATOM 0 HB3 LYS A 18 22.813 0.807 -4.490 1.00 51.24 H new ATOM 0 HG2 LYS A 18 24.663 -0.372 -3.629 1.00 61.22 H new ATOM 0 HG3 LYS A 18 24.579 -1.610 -4.866 1.00 61.22 H new ATOM 0 HD2 LYS A 18 26.343 -0.388 -5.705 1.00 71.21 H new ATOM 0 HD3 LYS A 18 25.028 0.453 -6.501 1.00 71.21 H new ATOM 0 HE2 LYS A 18 25.056 2.238 -4.888 1.00 1.04 H new ATOM 0 HE3 LYS A 18 26.084 1.333 -3.795 1.00 1.04 H new ATOM 0 HZ1 LYS A 18 27.337 3.004 -4.994 1.00 51.44 H new ATOM 0 HZ2 LYS A 18 27.878 1.453 -5.425 1.00 51.44 H new ATOM 0 HZ3 LYS A 18 26.882 2.330 -6.485 1.00 51.44 H new ATOM 299 N TYR A 19 21.011 -0.074 -2.673 1.00 1.41 N ATOM 300 CA TYR A 19 20.699 0.111 -1.261 1.00 32.54 C ATOM 301 C TYR A 19 19.316 -0.445 -0.932 1.00 3.45 C ATOM 302 O TYR A 19 18.674 -0.014 0.026 1.00 32.15 O ATOM 303 CB TYR A 19 20.766 1.593 -0.891 1.00 5.22 C ATOM 304 CG TYR A 19 22.102 2.233 -1.197 1.00 12.24 C ATOM 305 CD1 TYR A 19 22.429 2.620 -2.491 1.00 14.04 C ATOM 306 CD2 TYR A 19 23.037 2.450 -0.192 1.00 51.12 C ATOM 307 CE1 TYR A 19 23.648 3.205 -2.775 1.00 33.50 C ATOM 308 CE2 TYR A 19 24.258 3.035 -0.467 1.00 53.21 C ATOM 309 CZ TYR A 19 24.559 3.410 -1.760 1.00 15.41 C ATOM 310 OH TYR A 19 25.774 3.992 -2.038 1.00 41.20 O ATOM 0 H TYR A 19 20.628 0.645 -3.287 1.00 1.41 H new ATOM 0 HA TYR A 19 21.440 -0.435 -0.677 1.00 32.54 H new ATOM 0 HB2 TYR A 19 19.984 2.129 -1.429 1.00 5.22 H new ATOM 0 HB3 TYR A 19 20.555 1.703 0.173 1.00 5.22 H new ATOM 0 HD1 TYR A 19 21.718 2.461 -3.288 1.00 14.04 H new ATOM 0 HD2 TYR A 19 22.805 2.156 0.821 1.00 51.12 H new ATOM 0 HE1 TYR A 19 23.886 3.500 -3.786 1.00 33.50 H new ATOM 0 HE2 TYR A 19 24.973 3.198 0.326 1.00 53.21 H new ATOM 0 HH TYR A 19 26.298 4.066 -1.213 1.00 41.20 H new ATOM 320 N TYR A 20 18.865 -1.403 -1.733 1.00 23.55 N ATOM 321 CA TYR A 20 17.559 -2.018 -1.529 1.00 53.30 C ATOM 322 C TYR A 20 17.522 -2.798 -0.218 1.00 54.25 C ATOM 323 O TYR A 20 16.615 -2.624 0.597 1.00 43.25 O ATOM 324 CB TYR A 20 17.220 -2.945 -2.697 1.00 63.23 C ATOM 325 CG TYR A 20 15.749 -2.970 -3.044 1.00 33.41 C ATOM 326 CD1 TYR A 20 14.784 -3.102 -2.053 1.00 12.34 C ATOM 327 CD2 TYR A 20 15.323 -2.864 -4.362 1.00 42.01 C ATOM 328 CE1 TYR A 20 13.438 -3.126 -2.364 1.00 42.14 C ATOM 329 CE2 TYR A 20 13.980 -2.886 -4.683 1.00 13.20 C ATOM 330 CZ TYR A 20 13.041 -3.017 -3.681 1.00 22.12 C ATOM 331 OH TYR A 20 11.702 -3.041 -3.997 1.00 0.35 O ATOM 0 H TYR A 20 19.384 -1.771 -2.530 1.00 23.55 H new ATOM 0 HA TYR A 20 16.816 -1.222 -1.478 1.00 53.30 H new ATOM 0 HB2 TYR A 20 17.786 -2.632 -3.574 1.00 63.23 H new ATOM 0 HB3 TYR A 20 17.544 -3.957 -2.453 1.00 63.23 H new ATOM 0 HD1 TYR A 20 15.092 -3.187 -1.021 1.00 12.34 H new ATOM 0 HD2 TYR A 20 16.055 -2.763 -5.150 1.00 42.01 H new ATOM 0 HE1 TYR A 20 12.701 -3.229 -1.581 1.00 42.14 H new ATOM 0 HE2 TYR A 20 13.667 -2.801 -5.713 1.00 13.20 H new ATOM 0 HH TYR A 20 11.593 -2.952 -4.967 1.00 0.35 H new ATOM 341 N LYS A 21 18.514 -3.659 -0.022 1.00 2.11 N ATOM 342 CA LYS A 21 18.599 -4.466 1.189 1.00 0.04 C ATOM 343 C LYS A 21 18.470 -3.594 2.434 1.00 33.13 C ATOM 344 O LYS A 21 17.639 -3.858 3.303 1.00 3.24 O ATOM 345 CB LYS A 21 19.924 -5.231 1.225 1.00 32.32 C ATOM 346 CG LYS A 21 19.960 -6.428 0.291 1.00 21.40 C ATOM 347 CD LYS A 21 21.260 -7.203 0.428 1.00 61.23 C ATOM 348 CE LYS A 21 22.310 -6.708 -0.555 1.00 72.35 C ATOM 349 NZ LYS A 21 23.210 -5.693 0.058 1.00 13.13 N ATOM 0 H LYS A 21 19.271 -3.816 -0.687 1.00 2.11 H new ATOM 0 HA LYS A 21 17.775 -5.179 1.179 1.00 0.04 H new ATOM 0 HB2 LYS A 21 20.734 -4.551 0.962 1.00 32.32 H new ATOM 0 HB3 LYS A 21 20.111 -5.570 2.244 1.00 32.32 H new ATOM 0 HG2 LYS A 21 19.119 -7.086 0.508 1.00 21.40 H new ATOM 0 HG3 LYS A 21 19.843 -6.091 -0.739 1.00 21.40 H new ATOM 0 HD2 LYS A 21 21.638 -7.105 1.446 1.00 61.23 H new ATOM 0 HD3 LYS A 21 21.072 -8.263 0.258 1.00 61.23 H new ATOM 0 HE2 LYS A 21 22.902 -7.552 -0.909 1.00 72.35 H new ATOM 0 HE3 LYS A 21 21.817 -6.277 -1.426 1.00 72.35 H new ATOM 0 HZ1 LYS A 21 23.365 -4.915 -0.615 1.00 13.13 H new ATOM 0 HZ2 LYS A 21 22.773 -5.320 0.925 1.00 13.13 H new ATOM 0 HZ3 LYS A 21 24.122 -6.134 0.293 1.00 13.13 H new ATOM 363 N GLN A 22 19.295 -2.555 2.512 1.00 71.01 N ATOM 364 CA GLN A 22 19.271 -1.645 3.651 1.00 50.45 C ATOM 365 C GLN A 22 17.884 -1.038 3.833 1.00 12.42 C ATOM 366 O GLN A 22 17.263 -1.190 4.885 1.00 33.54 O ATOM 367 CB GLN A 22 20.306 -0.534 3.464 1.00 1.12 C ATOM 368 CG GLN A 22 21.695 -1.048 3.122 1.00 62.01 C ATOM 369 CD GLN A 22 22.082 -2.268 3.934 1.00 62.43 C ATOM 370 OE1 GLN A 22 21.731 -3.396 3.586 1.00 34.35 O ATOM 371 NE2 GLN A 22 22.811 -2.049 5.022 1.00 35.11 N ATOM 0 H GLN A 22 19.988 -2.322 1.801 1.00 71.01 H new ATOM 0 HA GLN A 22 19.518 -2.216 4.546 1.00 50.45 H new ATOM 0 HB2 GLN A 22 19.970 0.135 2.672 1.00 1.12 H new ATOM 0 HB3 GLN A 22 20.361 0.057 4.378 1.00 1.12 H new ATOM 0 HG2 GLN A 22 21.736 -1.294 2.061 1.00 62.01 H new ATOM 0 HG3 GLN A 22 22.424 -0.256 3.294 1.00 62.01 H new ATOM 0 HE21 GLN A 22 23.080 -1.098 5.273 1.00 35.11 H new ATOM 0 HE22 GLN A 22 23.102 -2.832 5.607 1.00 35.11 H new ATOM 380 N ILE A 23 17.404 -0.349 2.803 1.00 45.11 N ATOM 381 CA ILE A 23 16.091 0.280 2.850 1.00 15.22 C ATOM 382 C ILE A 23 15.023 -0.710 3.302 1.00 33.31 C ATOM 383 O ILE A 23 14.357 -0.501 4.316 1.00 52.15 O ATOM 384 CB ILE A 23 15.693 0.857 1.479 1.00 75.54 C ATOM 385 CG1 ILE A 23 16.712 1.904 1.026 1.00 70.11 C ATOM 386 CG2 ILE A 23 14.298 1.460 1.542 1.00 15.23 C ATOM 387 CD1 ILE A 23 16.755 2.096 -0.474 1.00 2.21 C ATOM 0 H ILE A 23 17.906 -0.213 1.925 1.00 45.11 H new ATOM 0 HA ILE A 23 16.157 1.094 3.572 1.00 15.22 H new ATOM 0 HB ILE A 23 15.684 0.047 0.750 1.00 75.54 H new ATOM 0 HG12 ILE A 23 16.477 2.857 1.500 1.00 70.11 H new ATOM 0 HG13 ILE A 23 17.702 1.611 1.375 1.00 70.11 H new ATOM 0 HG21 ILE A 23 14.032 1.864 0.565 1.00 15.23 H new ATOM 0 HG22 ILE A 23 13.581 0.689 1.824 1.00 15.23 H new ATOM 0 HG23 ILE A 23 14.281 2.260 2.282 1.00 15.23 H new ATOM 0 HD11 ILE A 23 17.499 2.853 -0.723 1.00 2.21 H new ATOM 0 HD12 ILE A 23 17.021 1.154 -0.954 1.00 2.21 H new ATOM 0 HD13 ILE A 23 15.776 2.420 -0.828 1.00 2.21 H new ATOM 399 N MET A 24 14.867 -1.791 2.544 1.00 53.41 N ATOM 400 CA MET A 24 13.882 -2.816 2.868 1.00 14.35 C ATOM 401 C MET A 24 14.108 -3.361 4.275 1.00 72.21 C ATOM 402 O MET A 24 13.168 -3.797 4.939 1.00 60.41 O ATOM 403 CB MET A 24 13.946 -3.956 1.850 1.00 1.23 C ATOM 404 CG MET A 24 12.599 -4.297 1.234 1.00 31.45 C ATOM 405 SD MET A 24 11.511 -5.165 2.381 1.00 21.11 S ATOM 406 CE MET A 24 10.910 -6.492 1.339 1.00 22.21 C ATOM 0 H MET A 24 15.410 -1.979 1.701 1.00 53.41 H new ATOM 0 HA MET A 24 12.893 -2.360 2.829 1.00 14.35 H new ATOM 0 HB2 MET A 24 14.641 -3.684 1.056 1.00 1.23 H new ATOM 0 HB3 MET A 24 14.349 -4.844 2.336 1.00 1.23 H new ATOM 0 HG2 MET A 24 12.113 -3.380 0.902 1.00 31.45 H new ATOM 0 HG3 MET A 24 12.754 -4.914 0.349 1.00 31.45 H new ATOM 0 HE1 MET A 24 10.223 -7.119 1.908 1.00 22.21 H new ATOM 0 HE2 MET A 24 10.390 -6.072 0.478 1.00 22.21 H new ATOM 0 HE3 MET A 24 11.751 -7.094 0.996 1.00 22.21 H new ATOM 416 N GLN A 25 15.359 -3.333 4.722 1.00 63.25 N ATOM 417 CA GLN A 25 15.707 -3.826 6.049 1.00 64.21 C ATOM 418 C GLN A 25 15.292 -2.830 7.126 1.00 51.40 C ATOM 419 O GLN A 25 15.156 -3.186 8.297 1.00 44.32 O ATOM 420 CB GLN A 25 17.211 -4.095 6.138 1.00 14.33 C ATOM 421 CG GLN A 25 17.654 -4.625 7.492 1.00 5.22 C ATOM 422 CD GLN A 25 18.217 -3.539 8.388 1.00 24.11 C ATOM 423 OE1 GLN A 25 17.750 -3.340 9.510 1.00 42.42 O ATOM 424 NE2 GLN A 25 19.227 -2.830 7.897 1.00 70.12 N ATOM 0 H GLN A 25 16.148 -2.974 4.185 1.00 63.25 H new ATOM 0 HA GLN A 25 15.168 -4.758 6.216 1.00 64.21 H new ATOM 0 HB2 GLN A 25 17.490 -4.813 5.367 1.00 14.33 H new ATOM 0 HB3 GLN A 25 17.750 -3.172 5.924 1.00 14.33 H new ATOM 0 HG2 GLN A 25 16.806 -5.097 7.988 1.00 5.22 H new ATOM 0 HG3 GLN A 25 18.409 -5.398 7.346 1.00 5.22 H new ATOM 0 HE21 GLN A 25 19.583 -3.029 6.962 1.00 70.12 H new ATOM 0 HE22 GLN A 25 19.647 -2.087 8.455 1.00 70.12 H new ATOM 433 N PHE A 26 15.091 -1.579 6.723 1.00 63.44 N ATOM 434 CA PHE A 26 14.692 -0.530 7.654 1.00 65.33 C ATOM 435 C PHE A 26 13.172 -0.421 7.731 1.00 45.21 C ATOM 436 O PHE A 26 12.597 -0.383 8.819 1.00 71.21 O ATOM 437 CB PHE A 26 15.291 0.812 7.229 1.00 10.32 C ATOM 438 CG PHE A 26 16.773 0.906 7.453 1.00 22.35 C ATOM 439 CD1 PHE A 26 17.340 0.443 8.630 1.00 14.14 C ATOM 440 CD2 PHE A 26 17.600 1.455 6.487 1.00 2.33 C ATOM 441 CE1 PHE A 26 18.703 0.529 8.840 1.00 60.45 C ATOM 442 CE2 PHE A 26 18.965 1.543 6.691 1.00 54.14 C ATOM 443 CZ PHE A 26 19.517 1.078 7.868 1.00 53.10 C ATOM 0 H PHE A 26 15.198 -1.267 5.758 1.00 63.44 H new ATOM 0 HA PHE A 26 15.070 -0.792 8.642 1.00 65.33 H new ATOM 0 HB2 PHE A 26 15.080 0.976 6.172 1.00 10.32 H new ATOM 0 HB3 PHE A 26 14.797 1.612 7.780 1.00 10.32 H new ATOM 0 HD1 PHE A 26 16.709 0.010 9.392 1.00 14.14 H new ATOM 0 HD2 PHE A 26 17.174 1.819 5.564 1.00 2.33 H new ATOM 0 HE1 PHE A 26 19.132 0.167 9.763 1.00 60.45 H new ATOM 0 HE2 PHE A 26 19.599 1.975 5.930 1.00 54.14 H new ATOM 0 HZ PHE A 26 20.583 1.143 8.029 1.00 53.10 H new ATOM 453 N ILE A 27 12.529 -0.369 6.569 1.00 23.44 N ATOM 454 CA ILE A 27 11.077 -0.265 6.505 1.00 51.40 C ATOM 455 C ILE A 27 10.409 -1.409 7.259 1.00 22.34 C ATOM 456 O ILE A 27 9.265 -1.294 7.697 1.00 22.41 O ATOM 457 CB ILE A 27 10.577 -0.264 5.048 1.00 14.24 C ATOM 458 CG1 ILE A 27 10.815 -1.631 4.404 1.00 41.35 C ATOM 459 CG2 ILE A 27 11.269 0.832 4.251 1.00 35.13 C ATOM 460 CD1 ILE A 27 9.565 -2.476 4.300 1.00 60.13 C ATOM 0 H ILE A 27 12.991 -0.397 5.660 1.00 23.44 H new ATOM 0 HA ILE A 27 10.808 0.681 6.974 1.00 51.40 H new ATOM 0 HB ILE A 27 9.505 -0.065 5.047 1.00 14.24 H new ATOM 0 HG12 ILE A 27 11.230 -1.486 3.407 1.00 41.35 H new ATOM 0 HG13 ILE A 27 11.562 -2.172 4.985 1.00 41.35 H new ATOM 0 HG21 ILE A 27 10.905 0.820 3.224 1.00 35.13 H new ATOM 0 HG22 ILE A 27 11.053 1.801 4.701 1.00 35.13 H new ATOM 0 HG23 ILE A 27 12.346 0.661 4.257 1.00 35.13 H new ATOM 0 HD11 ILE A 27 9.809 -3.431 3.834 1.00 60.13 H new ATOM 0 HD12 ILE A 27 9.161 -2.652 5.297 1.00 60.13 H new ATOM 0 HD13 ILE A 27 8.823 -1.955 3.694 1.00 60.13 H new ATOM 472 N GLY A 28 11.133 -2.514 7.409 1.00 24.34 N ATOM 473 CA GLY A 28 10.596 -3.664 8.113 1.00 14.10 C ATOM 474 C GLY A 28 10.808 -3.578 9.611 1.00 14.25 C ATOM 475 O GLY A 28 10.558 -4.541 10.336 1.00 43.22 O ATOM 0 H GLY A 28 12.082 -2.633 7.055 1.00 24.34 H new ATOM 0 HA2 GLY A 28 9.529 -3.748 7.904 1.00 14.10 H new ATOM 0 HA3 GLY A 28 11.067 -4.571 7.734 1.00 14.10 H new ATOM 479 N GLU A 29 11.271 -2.422 10.077 1.00 53.23 N ATOM 480 CA GLU A 29 11.519 -2.216 11.499 1.00 55.22 C ATOM 481 C GLU A 29 10.580 -1.155 12.066 1.00 0.25 C ATOM 482 O GLU A 29 9.734 -1.446 12.911 1.00 24.22 O ATOM 483 CB GLU A 29 12.973 -1.802 11.731 1.00 23.51 C ATOM 484 CG GLU A 29 13.286 -1.464 13.179 1.00 22.30 C ATOM 485 CD GLU A 29 14.245 -2.452 13.815 1.00 44.24 C ATOM 486 OE1 GLU A 29 15.243 -2.818 13.158 1.00 14.32 O ATOM 487 OE2 GLU A 29 13.998 -2.858 14.969 1.00 24.54 O ATOM 0 H GLU A 29 11.482 -1.614 9.491 1.00 53.23 H new ATOM 0 HA GLU A 29 11.330 -3.157 12.015 1.00 55.22 H new ATOM 0 HB2 GLU A 29 13.628 -2.610 11.405 1.00 23.51 H new ATOM 0 HB3 GLU A 29 13.200 -0.937 11.108 1.00 23.51 H new ATOM 0 HG2 GLU A 29 13.715 -0.463 13.230 1.00 22.30 H new ATOM 0 HG3 GLU A 29 12.359 -1.443 13.752 1.00 22.30 H new ATOM 494 N GLY A 30 10.737 0.079 11.596 1.00 72.24 N ATOM 495 CA GLY A 30 9.898 1.165 12.067 1.00 0.13 C ATOM 496 C GLY A 30 10.478 2.528 11.744 1.00 72.22 C ATOM 497 O GLY A 30 10.556 3.398 12.611 1.00 54.11 O ATOM 0 H GLY A 30 11.431 0.346 10.897 1.00 72.24 H new ATOM 0 HA2 GLY A 30 8.909 1.078 11.616 1.00 0.13 H new ATOM 0 HA3 GLY A 30 9.765 1.076 13.145 1.00 0.13 H new ATOM 501 N TRP A 31 10.887 2.713 10.494 1.00 11.11 N ATOM 502 CA TRP A 31 11.465 3.980 10.059 1.00 34.30 C ATOM 503 C TRP A 31 10.375 4.958 9.636 1.00 54.23 C ATOM 504 O TRP A 31 9.186 4.653 9.723 1.00 73.22 O ATOM 505 CB TRP A 31 12.438 3.749 8.902 1.00 52.33 C ATOM 506 CG TRP A 31 13.810 3.348 9.351 1.00 61.43 C ATOM 507 CD1 TRP A 31 14.125 2.366 10.247 1.00 12.41 C ATOM 508 CD2 TRP A 31 15.052 3.919 8.926 1.00 62.13 C ATOM 509 NE1 TRP A 31 15.488 2.293 10.405 1.00 52.32 N ATOM 510 CE2 TRP A 31 16.079 3.234 9.605 1.00 44.55 C ATOM 511 CE3 TRP A 31 15.397 4.940 8.036 1.00 11.14 C ATOM 512 CZ2 TRP A 31 17.425 3.541 9.421 1.00 2.03 C ATOM 513 CZ3 TRP A 31 16.733 5.243 7.856 1.00 50.41 C ATOM 514 CH2 TRP A 31 17.734 4.546 8.545 1.00 71.52 C ATOM 0 H TRP A 31 10.829 2.003 9.764 1.00 11.11 H new ATOM 0 HA TRP A 31 12.008 4.412 10.900 1.00 34.30 H new ATOM 0 HB2 TRP A 31 12.037 2.975 8.248 1.00 52.33 H new ATOM 0 HB3 TRP A 31 12.510 4.661 8.309 1.00 52.33 H new ATOM 0 HD1 TRP A 31 13.408 1.739 10.756 1.00 12.41 H new ATOM 0 HE1 TRP A 31 15.980 1.643 11.019 1.00 52.32 H new ATOM 0 HE3 TRP A 31 14.633 5.482 7.499 1.00 11.14 H new ATOM 0 HZ2 TRP A 31 18.198 3.005 9.951 1.00 2.03 H new ATOM 0 HZ3 TRP A 31 17.011 6.031 7.172 1.00 50.41 H new ATOM 0 HH2 TRP A 31 18.769 4.807 8.382 1.00 71.52 H new ATOM 525 N ALA A 32 10.788 6.135 9.177 1.00 14.21 N ATOM 526 CA ALA A 32 9.846 7.157 8.738 1.00 15.32 C ATOM 527 C ALA A 32 9.650 7.111 7.227 1.00 71.24 C ATOM 528 O ALA A 32 10.081 6.166 6.564 1.00 2.44 O ATOM 529 CB ALA A 32 10.324 8.536 9.168 1.00 23.02 C ATOM 0 H ALA A 32 11.769 6.404 9.100 1.00 14.21 H new ATOM 0 HA ALA A 32 8.884 6.955 9.209 1.00 15.32 H new ATOM 0 HB1 ALA A 32 9.611 9.289 8.833 1.00 23.02 H new ATOM 0 HB2 ALA A 32 10.405 8.571 10.254 1.00 23.02 H new ATOM 0 HB3 ALA A 32 11.299 8.738 8.725 1.00 23.02 H new ATOM 535 N ILE A 33 8.997 8.135 6.687 1.00 20.34 N ATOM 536 CA ILE A 33 8.745 8.210 5.254 1.00 61.23 C ATOM 537 C ILE A 33 9.737 9.144 4.570 1.00 50.45 C ATOM 538 O ILE A 33 9.868 9.139 3.346 1.00 15.43 O ATOM 539 CB ILE A 33 7.313 8.694 4.958 1.00 22.13 C ATOM 540 CG1 ILE A 33 6.949 8.418 3.498 1.00 45.31 C ATOM 541 CG2 ILE A 33 7.180 10.177 5.272 1.00 30.53 C ATOM 542 CD1 ILE A 33 6.927 6.947 3.148 1.00 35.22 C ATOM 0 H ILE A 33 8.633 8.924 7.221 1.00 20.34 H new ATOM 0 HA ILE A 33 8.867 7.201 4.859 1.00 61.23 H new ATOM 0 HB ILE A 33 6.620 8.144 5.595 1.00 22.13 H new ATOM 0 HG12 ILE A 33 5.969 8.847 3.289 1.00 45.31 H new ATOM 0 HG13 ILE A 33 7.664 8.926 2.851 1.00 45.31 H new ATOM 0 HG21 ILE A 33 6.163 10.504 5.058 1.00 30.53 H new ATOM 0 HG22 ILE A 33 7.402 10.347 6.326 1.00 30.53 H new ATOM 0 HG23 ILE A 33 7.880 10.743 4.658 1.00 30.53 H new ATOM 0 HD11 ILE A 33 6.661 6.827 2.098 1.00 35.22 H new ATOM 0 HD12 ILE A 33 7.913 6.516 3.325 1.00 35.22 H new ATOM 0 HD13 ILE A 33 6.191 6.436 3.769 1.00 35.22 H new ATOM 554 N ASN A 34 10.435 9.945 5.368 1.00 24.34 N ATOM 555 CA ASN A 34 11.417 10.885 4.840 1.00 64.40 C ATOM 556 C ASN A 34 12.809 10.584 5.389 1.00 73.41 C ATOM 557 O ASN A 34 13.695 11.437 5.366 1.00 5.55 O ATOM 558 CB ASN A 34 11.019 12.320 5.188 1.00 0.23 C ATOM 559 CG ASN A 34 9.896 12.838 4.311 1.00 72.44 C ATOM 560 OD1 ASN A 34 9.679 12.343 3.204 1.00 23.23 O ATOM 561 ND2 ASN A 34 9.175 13.839 4.802 1.00 51.05 N ATOM 0 H ASN A 34 10.339 9.962 6.383 1.00 24.34 H new ATOM 0 HA ASN A 34 11.442 10.775 3.756 1.00 64.40 H new ATOM 0 HB2 ASN A 34 10.711 12.365 6.233 1.00 0.23 H new ATOM 0 HB3 ASN A 34 11.887 12.970 5.083 1.00 0.23 H new ATOM 0 HD21 ASN A 34 8.406 14.229 4.257 1.00 51.05 H new ATOM 0 HD22 ASN A 34 9.390 14.218 5.724 1.00 51.05 H new ATOM 568 N LYS A 35 12.993 9.363 5.881 1.00 3.42 N ATOM 569 CA LYS A 35 14.276 8.947 6.435 1.00 44.05 C ATOM 570 C LYS A 35 15.111 8.219 5.386 1.00 72.24 C ATOM 571 O LYS A 35 16.236 8.620 5.086 1.00 54.43 O ATOM 572 CB LYS A 35 14.062 8.041 7.649 1.00 15.43 C ATOM 573 CG LYS A 35 13.724 8.800 8.921 1.00 22.23 C ATOM 574 CD LYS A 35 14.926 8.900 9.846 1.00 34.11 C ATOM 575 CE LYS A 35 16.054 9.698 9.210 1.00 34.22 C ATOM 576 NZ LYS A 35 17.237 9.798 10.109 1.00 40.24 N ATOM 0 H LYS A 35 12.270 8.644 5.907 1.00 3.42 H new ATOM 0 HA LYS A 35 14.815 9.841 6.748 1.00 44.05 H new ATOM 0 HB2 LYS A 35 13.258 7.338 7.430 1.00 15.43 H new ATOM 0 HB3 LYS A 35 14.964 7.452 7.816 1.00 15.43 H new ATOM 0 HG2 LYS A 35 13.375 9.801 8.667 1.00 22.23 H new ATOM 0 HG3 LYS A 35 12.906 8.299 9.439 1.00 22.23 H new ATOM 0 HD2 LYS A 35 14.628 9.372 10.782 1.00 34.11 H new ATOM 0 HD3 LYS A 35 15.281 7.899 10.093 1.00 34.11 H new ATOM 0 HE2 LYS A 35 16.349 9.226 8.273 1.00 34.22 H new ATOM 0 HE3 LYS A 35 15.698 10.699 8.965 1.00 34.22 H new ATOM 0 HZ1 LYS A 35 17.984 10.349 9.640 1.00 40.24 H new ATOM 0 HZ2 LYS A 35 16.962 10.271 10.994 1.00 40.24 H new ATOM 0 HZ3 LYS A 35 17.593 8.844 10.322 1.00 40.24 H new ATOM 590 N ILE A 36 14.552 7.148 4.831 1.00 43.53 N ATOM 591 CA ILE A 36 15.245 6.367 3.814 1.00 75.14 C ATOM 592 C ILE A 36 15.834 7.269 2.734 1.00 31.51 C ATOM 593 O ILE A 36 16.892 6.976 2.176 1.00 20.25 O ATOM 594 CB ILE A 36 14.303 5.342 3.153 1.00 1.43 C ATOM 595 CG1 ILE A 36 12.934 5.973 2.887 1.00 65.52 C ATOM 596 CG2 ILE A 36 14.162 4.109 4.033 1.00 62.04 C ATOM 597 CD1 ILE A 36 12.032 5.116 2.026 1.00 2.03 C ATOM 0 H ILE A 36 13.622 6.802 5.068 1.00 43.53 H new ATOM 0 HA ILE A 36 16.051 5.835 4.319 1.00 75.14 H new ATOM 0 HB ILE A 36 14.733 5.037 2.199 1.00 1.43 H new ATOM 0 HG12 ILE A 36 12.440 6.164 3.839 1.00 65.52 H new ATOM 0 HG13 ILE A 36 13.076 6.939 2.402 1.00 65.52 H new ATOM 0 HG21 ILE A 36 13.494 3.394 3.553 1.00 62.04 H new ATOM 0 HG22 ILE A 36 15.141 3.651 4.177 1.00 62.04 H new ATOM 0 HG23 ILE A 36 13.751 4.397 5.000 1.00 62.04 H new ATOM 0 HD11 ILE A 36 11.079 5.625 1.878 1.00 2.03 H new ATOM 0 HD12 ILE A 36 12.506 4.946 1.059 1.00 2.03 H new ATOM 0 HD13 ILE A 36 11.860 4.159 2.519 1.00 2.03 H new ATOM 609 N ILE A 37 15.143 8.366 2.446 1.00 40.31 N ATOM 610 CA ILE A 37 15.600 9.312 1.435 1.00 13.34 C ATOM 611 C ILE A 37 16.881 10.012 1.877 1.00 53.24 C ATOM 612 O ILE A 37 17.855 10.077 1.126 1.00 14.43 O ATOM 613 CB ILE A 37 14.526 10.374 1.132 1.00 1.23 C ATOM 614 CG1 ILE A 37 13.249 9.707 0.618 1.00 52.20 C ATOM 615 CG2 ILE A 37 15.049 11.382 0.119 1.00 31.33 C ATOM 616 CD1 ILE A 37 12.239 9.416 1.706 1.00 62.40 C ATOM 0 H ILE A 37 14.265 8.622 2.898 1.00 40.31 H new ATOM 0 HA ILE A 37 15.796 8.737 0.530 1.00 13.34 H new ATOM 0 HB ILE A 37 14.290 10.905 2.054 1.00 1.23 H new ATOM 0 HG12 ILE A 37 12.789 10.351 -0.131 1.00 52.20 H new ATOM 0 HG13 ILE A 37 13.512 8.774 0.118 1.00 52.20 H new ATOM 0 HG21 ILE A 37 14.279 12.126 -0.085 1.00 31.33 H new ATOM 0 HG22 ILE A 37 15.934 11.876 0.521 1.00 31.33 H new ATOM 0 HG23 ILE A 37 15.310 10.867 -0.806 1.00 31.33 H new ATOM 0 HD11 ILE A 37 11.359 8.943 1.269 1.00 62.40 H new ATOM 0 HD12 ILE A 37 12.682 8.747 2.444 1.00 62.40 H new ATOM 0 HD13 ILE A 37 11.947 10.348 2.190 1.00 62.40 H new ATOM 628 N ASP A 38 16.873 10.533 3.099 1.00 71.32 N ATOM 629 CA ASP A 38 18.035 11.226 3.642 1.00 24.41 C ATOM 630 C ASP A 38 19.169 10.245 3.926 1.00 61.04 C ATOM 631 O ASP A 38 20.341 10.621 3.928 1.00 24.43 O ATOM 632 CB ASP A 38 17.658 11.972 4.922 1.00 3.45 C ATOM 633 CG ASP A 38 16.789 13.185 4.651 1.00 24.41 C ATOM 634 OD1 ASP A 38 15.669 13.006 4.129 1.00 44.34 O ATOM 635 OD2 ASP A 38 17.230 14.312 4.960 1.00 34.13 O ATOM 0 H ASP A 38 16.075 10.488 3.732 1.00 71.32 H new ATOM 0 HA ASP A 38 18.378 11.946 2.899 1.00 24.41 H new ATOM 0 HB2 ASP A 38 17.131 11.293 5.593 1.00 3.45 H new ATOM 0 HB3 ASP A 38 18.566 12.287 5.436 1.00 3.45 H new ATOM 640 N TRP A 39 18.811 8.989 4.164 1.00 24.55 N ATOM 641 CA TRP A 39 19.799 7.954 4.450 1.00 1.14 C ATOM 642 C TRP A 39 20.629 7.637 3.211 1.00 21.45 C ATOM 643 O TRP A 39 21.848 7.485 3.293 1.00 64.45 O ATOM 644 CB TRP A 39 19.108 6.686 4.955 1.00 4.34 C ATOM 645 CG TRP A 39 20.067 5.600 5.338 1.00 22.32 C ATOM 646 CD1 TRP A 39 20.569 5.350 6.584 1.00 54.52 C ATOM 647 CD2 TRP A 39 20.641 4.618 4.469 1.00 61.34 C ATOM 648 NE1 TRP A 39 21.420 4.273 6.541 1.00 73.51 N ATOM 649 CE2 TRP A 39 21.481 3.805 5.255 1.00 35.50 C ATOM 650 CE3 TRP A 39 20.526 4.345 3.103 1.00 60.30 C ATOM 651 CZ2 TRP A 39 22.200 2.740 4.719 1.00 60.11 C ATOM 652 CZ3 TRP A 39 21.241 3.288 2.572 1.00 30.14 C ATOM 653 CH2 TRP A 39 22.069 2.495 3.379 1.00 54.51 C ATOM 0 H TRP A 39 17.845 8.662 4.165 1.00 24.55 H new ATOM 0 HA TRP A 39 20.467 8.328 5.226 1.00 1.14 H new ATOM 0 HB2 TRP A 39 18.490 6.936 5.817 1.00 4.34 H new ATOM 0 HB3 TRP A 39 18.438 6.313 4.180 1.00 4.34 H new ATOM 0 HD1 TRP A 39 20.331 5.916 7.472 1.00 54.52 H new ATOM 0 HE1 TRP A 39 21.925 3.884 7.338 1.00 73.51 H new ATOM 0 HE3 TRP A 39 19.890 4.949 2.474 1.00 60.30 H new ATOM 0 HZ2 TRP A 39 22.839 2.129 5.339 1.00 60.11 H new ATOM 0 HZ3 TRP A 39 21.160 3.069 1.517 1.00 30.14 H new ATOM 0 HH2 TRP A 39 22.614 1.675 2.935 1.00 54.51 H new ATOM 664 N ILE A 40 19.962 7.538 2.067 1.00 73.02 N ATOM 665 CA ILE A 40 20.639 7.240 0.811 1.00 24.12 C ATOM 666 C ILE A 40 21.431 8.445 0.315 1.00 65.55 C ATOM 667 O ILE A 40 22.559 8.307 -0.161 1.00 1.54 O ATOM 668 CB ILE A 40 19.640 6.811 -0.280 1.00 4.22 C ATOM 669 CG1 ILE A 40 18.876 5.562 0.161 1.00 75.50 C ATOM 670 CG2 ILE A 40 20.366 6.559 -1.593 1.00 1.11 C ATOM 671 CD1 ILE A 40 17.645 5.281 -0.673 1.00 22.30 C ATOM 0 H ILE A 40 18.953 7.660 1.983 1.00 73.02 H new ATOM 0 HA ILE A 40 21.323 6.415 1.009 1.00 24.12 H new ATOM 0 HB ILE A 40 18.923 7.617 -0.433 1.00 4.22 H new ATOM 0 HG12 ILE A 40 19.543 4.701 0.111 1.00 75.50 H new ATOM 0 HG13 ILE A 40 18.580 5.676 1.204 1.00 75.50 H new ATOM 0 HG21 ILE A 40 19.647 6.257 -2.354 1.00 1.11 H new ATOM 0 HG22 ILE A 40 20.869 7.472 -1.912 1.00 1.11 H new ATOM 0 HG23 ILE A 40 21.103 5.768 -1.455 1.00 1.11 H new ATOM 0 HD11 ILE A 40 17.153 4.381 -0.304 1.00 22.30 H new ATOM 0 HD12 ILE A 40 16.958 6.125 -0.604 1.00 22.30 H new ATOM 0 HD13 ILE A 40 17.936 5.135 -1.713 1.00 22.30 H new ATOM 683 N LYS A 41 20.835 9.626 0.429 1.00 54.10 N ATOM 684 CA LYS A 41 21.484 10.857 -0.005 1.00 42.20 C ATOM 685 C LYS A 41 22.824 11.043 0.700 1.00 41.13 C ATOM 686 O LYS A 41 23.835 11.343 0.065 1.00 64.25 O ATOM 687 CB LYS A 41 20.579 12.060 0.271 1.00 5.21 C ATOM 688 CG LYS A 41 20.073 12.742 -0.988 1.00 73.21 C ATOM 689 CD LYS A 41 19.994 14.249 -0.813 1.00 51.11 C ATOM 690 CE LYS A 41 18.807 14.649 0.051 1.00 64.33 C ATOM 691 NZ LYS A 41 18.792 16.111 0.330 1.00 40.55 N ATOM 0 H LYS A 41 19.902 9.757 0.819 1.00 54.10 H new ATOM 0 HA LYS A 41 21.664 10.785 -1.078 1.00 42.20 H new ATOM 0 HB2 LYS A 41 19.726 11.733 0.865 1.00 5.21 H new ATOM 0 HB3 LYS A 41 21.127 12.786 0.872 1.00 5.21 H new ATOM 0 HG2 LYS A 41 20.734 12.506 -1.822 1.00 73.21 H new ATOM 0 HG3 LYS A 41 19.087 12.352 -1.243 1.00 73.21 H new ATOM 0 HD2 LYS A 41 20.915 14.612 -0.358 1.00 51.11 H new ATOM 0 HD3 LYS A 41 19.911 14.726 -1.790 1.00 51.11 H new ATOM 0 HE2 LYS A 41 17.881 14.365 -0.450 1.00 64.33 H new ATOM 0 HE3 LYS A 41 18.841 14.100 0.992 1.00 64.33 H new ATOM 0 HZ1 LYS A 41 17.968 16.343 0.921 1.00 40.55 H new ATOM 0 HZ2 LYS A 41 19.664 16.378 0.831 1.00 40.55 H new ATOM 0 HZ3 LYS A 41 18.733 16.635 -0.566 1.00 40.55 H new ATOM 705 N LYS A 42 22.825 10.862 2.016 1.00 22.00 N ATOM 706 CA LYS A 42 24.041 11.007 2.808 1.00 61.33 C ATOM 707 C LYS A 42 25.087 9.977 2.392 1.00 12.00 C ATOM 708 O LYS A 42 26.264 10.302 2.235 1.00 23.20 O ATOM 709 CB LYS A 42 23.725 10.856 4.297 1.00 22.45 C ATOM 710 CG LYS A 42 23.109 12.098 4.918 1.00 65.23 C ATOM 711 CD LYS A 42 22.657 11.842 6.346 1.00 50.44 C ATOM 712 CE LYS A 42 23.803 12.009 7.332 1.00 70.13 C ATOM 713 NZ LYS A 42 23.315 12.128 8.734 1.00 44.02 N ATOM 0 H LYS A 42 21.997 10.614 2.557 1.00 22.00 H new ATOM 0 HA LYS A 42 24.446 12.003 2.628 1.00 61.33 H new ATOM 0 HB2 LYS A 42 23.043 10.016 4.432 1.00 22.45 H new ATOM 0 HB3 LYS A 42 24.643 10.610 4.831 1.00 22.45 H new ATOM 0 HG2 LYS A 42 23.835 12.911 4.906 1.00 65.23 H new ATOM 0 HG3 LYS A 42 22.258 12.422 4.319 1.00 65.23 H new ATOM 0 HD2 LYS A 42 21.852 12.530 6.603 1.00 50.44 H new ATOM 0 HD3 LYS A 42 22.252 10.833 6.425 1.00 50.44 H new ATOM 0 HE2 LYS A 42 24.477 11.156 7.253 1.00 70.13 H new ATOM 0 HE3 LYS A 42 24.380 12.896 7.072 1.00 70.13 H new ATOM 0 HZ1 LYS A 42 24.126 12.240 9.375 1.00 44.02 H new ATOM 0 HZ2 LYS A 42 22.692 12.957 8.815 1.00 44.02 H new ATOM 0 HZ3 LYS A 42 22.786 11.270 8.991 1.00 44.02 H new ATOM 727 N HIS A 43 24.649 8.735 2.214 1.00 63.52 N ATOM 728 CA HIS A 43 25.548 7.657 1.814 1.00 50.51 C ATOM 729 C HIS A 43 26.252 7.996 0.503 1.00 20.13 C ATOM 730 O HIS A 43 27.473 8.151 0.466 1.00 50.41 O ATOM 731 CB HIS A 43 24.774 6.347 1.667 1.00 40.11 C ATOM 732 CG HIS A 43 24.864 5.460 2.871 1.00 55.43 C ATOM 733 ND1 HIS A 43 25.423 4.201 2.838 1.00 63.34 N ATOM 734 CD2 HIS A 43 24.462 5.659 4.148 1.00 72.50 C ATOM 735 CE1 HIS A 43 25.360 3.662 4.042 1.00 65.40 C ATOM 736 NE2 HIS A 43 24.782 4.526 4.856 1.00 53.12 N ATOM 0 H HIS A 43 23.678 8.450 2.340 1.00 63.52 H new ATOM 0 HA HIS A 43 26.303 7.539 2.592 1.00 50.51 H new ATOM 0 HB2 HIS A 43 23.726 6.574 1.470 1.00 40.11 H new ATOM 0 HB3 HIS A 43 25.152 5.807 0.799 1.00 40.11 H new ATOM 0 HD2 HIS A 43 23.980 6.543 4.538 1.00 72.50 H new ATOM 0 HE1 HIS A 43 25.720 2.681 4.315 1.00 65.40 H new ATOM 0 HE2 HIS A 43 24.602 4.377 5.849 1.00 53.12 H new ATOM 744 N ILE A 44 25.475 8.108 -0.569 1.00 32.54 N ATOM 745 CA ILE A 44 26.024 8.428 -1.880 1.00 64.41 C ATOM 746 C ILE A 44 26.888 9.683 -1.823 1.00 24.23 C ATOM 747 O ILE A 44 27.433 10.121 -2.836 1.00 3.32 O ATOM 748 CB ILE A 44 24.910 8.632 -2.923 1.00 13.41 C ATOM 749 CG1 ILE A 44 24.094 9.884 -2.591 1.00 23.33 C ATOM 750 CG2 ILE A 44 24.009 7.408 -2.983 1.00 65.54 C ATOM 751 CD1 ILE A 44 22.984 10.162 -3.580 1.00 64.11 C ATOM 0 H ILE A 44 24.463 7.982 -0.555 1.00 32.54 H new ATOM 0 HA ILE A 44 26.639 7.580 -2.180 1.00 64.41 H new ATOM 0 HB ILE A 44 25.370 8.769 -3.902 1.00 13.41 H new ATOM 0 HG12 ILE A 44 23.664 9.774 -1.596 1.00 23.33 H new ATOM 0 HG13 ILE A 44 24.762 10.744 -2.556 1.00 23.33 H new ATOM 0 HG21 ILE A 44 23.227 7.568 -3.725 1.00 65.54 H new ATOM 0 HG22 ILE A 44 24.599 6.535 -3.261 1.00 65.54 H new ATOM 0 HG23 ILE A 44 23.554 7.243 -2.006 1.00 65.54 H new ATOM 0 HD11 ILE A 44 22.448 11.063 -3.282 1.00 64.11 H new ATOM 0 HD12 ILE A 44 23.409 10.305 -4.574 1.00 64.11 H new ATOM 0 HD13 ILE A 44 22.293 9.319 -3.598 1.00 64.11 H new TER 763 ILE A 44