USER MOD reduce.3.24.130724 H: found=0, std=0, add=396, rem=0, adj=7 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 Set 1.1: A 10 LYS NZ :NH3+ 175:sc= 0 (180deg=0) USER MOD Set 1.2: A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 FME CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ -153:sc= 0.752 (180deg=0.331) 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= -0.586 USER MOD Single : A 21 LYS NZ :NH3+ -142:sc= -0.024 (180deg=-1.52) USER MOD Single : A 22 GLN : amide:sc= -0.18 K(o=-0.18,f=-2.2!) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 ASN : amide:sc= -0.876 K(o=-0.88,f=-3.1!) USER MOD Single : A 35 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0451) USER MOD Single : A 42 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.0686) USER MOD Single : A 43 HIS : no HD1:sc= 0 X(o=0,f=-0.16) USER MOD ----------------------------------------------------------------- HETATM 1 N FME A 1 2.382 -0.440 0.366 1.00 32.34 N HETATM 2 CN FME A 1 2.362 0.488 1.395 1.00 41.23 C HETATM 3 O1 FME A 1 2.215 1.676 1.229 1.00 53.04 O HETATM 4 CA FME A 1 1.949 0.041 -0.968 1.00 33.12 C HETATM 5 CB FME A 1 0.454 0.436 -0.985 1.00 2.43 C HETATM 6 CG FME A 1 -0.516 -0.731 -1.246 1.00 22.43 C HETATM 7 SD FME A 1 -0.573 -1.064 -3.039 1.00 43.11 S HETATM 8 CE FME A 1 -2.223 -0.384 -3.369 1.00 42.43 C HETATM 9 C FME A 1 2.895 1.083 -1.563 1.00 75.23 C HETATM 10 O FME A 1 2.577 2.267 -1.662 1.00 12.23 O HETATM 0 HG3 FME A 1 -0.189 -1.621 -0.708 1.00 22.43 H new HETATM 0 HG2 FME A 1 -1.511 -0.483 -0.877 1.00 22.43 H new HETATM 0 HE3 FME A 1 -2.455 -0.491 -4.429 1.00 42.43 H new HETATM 0 HE2 FME A 1 -2.964 -0.924 -2.779 1.00 42.43 H new HETATM 0 HE1 FME A 1 -2.242 0.672 -3.098 1.00 42.43 H new HETATM 0 HCN FME A 1 2.486 0.125 2.415 1.00 41.23 H new HETATM 0 HB3 FME A 1 0.202 0.893 -0.028 1.00 2.43 H new HETATM 0 HB2 FME A 1 0.302 1.196 -1.751 1.00 2.43 H new HETATM 0 HA FME A 1 2.025 -0.802 -1.655 1.00 33.12 H new HETATM 0 H FME A 1 2.679 -1.404 0.518 1.00 32.34 H new ATOM 20 N GLY A 2 4.064 0.610 -1.984 1.00 1.22 N ATOM 21 CA GLY A 2 5.044 1.490 -2.593 1.00 0.41 C ATOM 22 C GLY A 2 5.964 2.129 -1.571 1.00 53.54 C ATOM 23 O GLY A 2 5.857 3.323 -1.291 1.00 34.23 O ATOM 0 H GLY A 2 4.350 -0.367 -1.914 1.00 1.22 H new ATOM 0 HA2 GLY A 2 5.639 0.925 -3.310 1.00 0.41 H new ATOM 0 HA3 GLY A 2 4.529 2.271 -3.152 1.00 0.41 H new ATOM 27 N ALA A 3 6.869 1.333 -1.013 1.00 2.13 N ATOM 28 CA ALA A 3 7.811 1.828 -0.017 1.00 3.33 C ATOM 29 C ALA A 3 9.197 2.026 -0.622 1.00 52.12 C ATOM 30 O ALA A 3 9.882 3.003 -0.320 1.00 45.31 O ATOM 31 CB ALA A 3 7.881 0.872 1.165 1.00 41.31 C ATOM 0 H ALA A 3 6.970 0.342 -1.234 1.00 2.13 H new ATOM 0 HA ALA A 3 7.455 2.797 0.334 1.00 3.33 H new ATOM 0 HB1 ALA A 3 8.588 1.254 1.901 1.00 41.31 H new ATOM 0 HB2 ALA A 3 6.895 0.784 1.621 1.00 41.31 H new ATOM 0 HB3 ALA A 3 8.210 -0.109 0.821 1.00 41.31 H new ATOM 37 N ILE A 4 9.603 1.093 -1.477 1.00 14.13 N ATOM 38 CA ILE A 4 10.906 1.166 -2.124 1.00 44.12 C ATOM 39 C ILE A 4 10.881 2.132 -3.304 1.00 72.32 C ATOM 40 O ILE A 4 11.864 2.819 -3.578 1.00 61.04 O ATOM 41 CB ILE A 4 11.368 -0.218 -2.618 1.00 3.23 C ATOM 42 CG1 ILE A 4 11.211 -1.258 -1.507 1.00 32.11 C ATOM 43 CG2 ILE A 4 12.812 -0.156 -3.092 1.00 65.02 C ATOM 44 CD1 ILE A 4 11.966 -0.912 -0.243 1.00 42.20 C ATOM 0 H ILE A 4 9.048 0.278 -1.737 1.00 14.13 H new ATOM 0 HA ILE A 4 11.610 1.529 -1.375 1.00 44.12 H new ATOM 0 HB ILE A 4 10.742 -0.515 -3.460 1.00 3.23 H new ATOM 0 HG12 ILE A 4 10.153 -1.367 -1.270 1.00 32.11 H new ATOM 0 HG13 ILE A 4 11.557 -2.224 -1.874 1.00 32.11 H new ATOM 0 HG21 ILE A 4 13.124 -1.141 -3.438 1.00 65.02 H new ATOM 0 HG22 ILE A 4 12.896 0.559 -3.910 1.00 65.02 H new ATOM 0 HG23 ILE A 4 13.452 0.159 -2.268 1.00 65.02 H new ATOM 0 HD11 ILE A 4 11.809 -1.694 0.500 1.00 42.20 H new ATOM 0 HD12 ILE A 4 13.030 -0.832 -0.465 1.00 42.20 H new ATOM 0 HD13 ILE A 4 11.604 0.039 0.148 1.00 42.20 H new ATOM 56 N ALA A 5 9.749 2.179 -3.998 1.00 55.24 N ATOM 57 CA ALA A 5 9.593 3.063 -5.147 1.00 11.43 C ATOM 58 C ALA A 5 9.866 4.514 -4.764 1.00 20.14 C ATOM 59 O ALA A 5 10.222 5.334 -5.610 1.00 3.22 O ATOM 60 CB ALA A 5 8.196 2.925 -5.734 1.00 63.43 C ATOM 0 H ALA A 5 8.926 1.615 -3.785 1.00 55.24 H new ATOM 0 HA ALA A 5 10.323 2.769 -5.901 1.00 11.43 H new ATOM 0 HB1 ALA A 5 8.094 3.591 -6.591 1.00 63.43 H new ATOM 0 HB2 ALA A 5 8.036 1.895 -6.053 1.00 63.43 H new ATOM 0 HB3 ALA A 5 7.456 3.190 -4.979 1.00 63.43 H new ATOM 66 N LYS A 6 9.696 4.825 -3.483 1.00 21.20 N ATOM 67 CA LYS A 6 9.925 6.177 -2.986 1.00 74.54 C ATOM 68 C LYS A 6 11.384 6.582 -3.165 1.00 40.42 C ATOM 69 O LYS A 6 11.703 7.769 -3.253 1.00 12.04 O ATOM 70 CB LYS A 6 9.535 6.272 -1.510 1.00 11.14 C ATOM 71 CG LYS A 6 8.079 5.933 -1.242 1.00 12.24 C ATOM 72 CD LYS A 6 7.149 7.015 -1.765 1.00 50.10 C ATOM 73 CE LYS A 6 5.697 6.714 -1.426 1.00 41.11 C ATOM 74 NZ LYS A 6 5.050 5.865 -2.464 1.00 31.52 N ATOM 0 H LYS A 6 9.400 4.159 -2.770 1.00 21.20 H new ATOM 0 HA LYS A 6 9.303 6.861 -3.564 1.00 74.54 H new ATOM 0 HB2 LYS A 6 10.168 5.599 -0.932 1.00 11.14 H new ATOM 0 HB3 LYS A 6 9.735 7.283 -1.154 1.00 11.14 H new ATOM 0 HG2 LYS A 6 7.833 4.982 -1.714 1.00 12.24 H new ATOM 0 HG3 LYS A 6 7.925 5.807 -0.170 1.00 12.24 H new ATOM 0 HD2 LYS A 6 7.432 7.977 -1.337 1.00 50.10 H new ATOM 0 HD3 LYS A 6 7.261 7.101 -2.846 1.00 50.10 H new ATOM 0 HE2 LYS A 6 5.646 6.210 -0.461 1.00 41.11 H new ATOM 0 HE3 LYS A 6 5.146 7.649 -1.326 1.00 41.11 H new ATOM 0 HZ1 LYS A 6 4.026 6.046 -2.472 1.00 31.52 H new ATOM 0 HZ2 LYS A 6 5.449 6.093 -3.397 1.00 31.52 H new ATOM 0 HZ3 LYS A 6 5.222 4.862 -2.249 1.00 31.52 H new ATOM 88 N LEU A 7 12.266 5.591 -3.220 1.00 45.04 N ATOM 89 CA LEU A 7 13.693 5.845 -3.391 1.00 31.03 C ATOM 90 C LEU A 7 14.076 5.828 -4.867 1.00 4.30 C ATOM 91 O LEU A 7 15.060 6.449 -5.271 1.00 12.12 O ATOM 92 CB LEU A 7 14.511 4.802 -2.628 1.00 4.14 C ATOM 93 CG LEU A 7 14.258 4.721 -1.122 1.00 21.32 C ATOM 94 CD1 LEU A 7 14.145 6.114 -0.523 1.00 40.35 C ATOM 95 CD2 LEU A 7 13.001 3.912 -0.835 1.00 64.33 C ATOM 0 H LEU A 7 12.019 4.604 -3.149 1.00 45.04 H new ATOM 0 HA LEU A 7 13.912 6.834 -2.990 1.00 31.03 H new ATOM 0 HB2 LEU A 7 14.310 3.823 -3.063 1.00 4.14 H new ATOM 0 HB3 LEU A 7 15.569 5.011 -2.788 1.00 4.14 H new ATOM 0 HG LEU A 7 15.105 4.216 -0.658 1.00 21.32 H new ATOM 0 HD11 LEU A 7 13.965 6.036 0.549 1.00 40.35 H new ATOM 0 HD12 LEU A 7 15.072 6.661 -0.696 1.00 40.35 H new ATOM 0 HD13 LEU A 7 13.317 6.646 -0.992 1.00 40.35 H new ATOM 0 HD21 LEU A 7 12.837 3.865 0.241 1.00 64.33 H new ATOM 0 HD22 LEU A 7 12.145 4.389 -1.312 1.00 64.33 H new ATOM 0 HD23 LEU A 7 13.120 2.902 -1.228 1.00 64.33 H new ATOM 107 N VAL A 8 13.292 5.115 -5.669 1.00 1.01 N ATOM 108 CA VAL A 8 13.547 5.020 -7.101 1.00 43.13 C ATOM 109 C VAL A 8 13.331 6.364 -7.788 1.00 73.33 C ATOM 110 O VAL A 8 14.278 6.989 -8.263 1.00 50.24 O ATOM 111 CB VAL A 8 12.642 3.965 -7.764 1.00 13.10 C ATOM 112 CG1 VAL A 8 12.888 3.916 -9.264 1.00 52.53 C ATOM 113 CG2 VAL A 8 12.867 2.599 -7.134 1.00 32.11 C ATOM 0 H VAL A 8 12.475 4.594 -5.351 1.00 1.01 H new ATOM 0 HA VAL A 8 14.588 4.719 -7.218 1.00 43.13 H new ATOM 0 HB VAL A 8 11.603 4.249 -7.600 1.00 13.10 H new ATOM 0 HG11 VAL A 8 12.239 3.165 -9.715 1.00 52.53 H new ATOM 0 HG12 VAL A 8 12.672 4.891 -9.700 1.00 52.53 H new ATOM 0 HG13 VAL A 8 13.930 3.657 -9.454 1.00 52.53 H new ATOM 0 HG21 VAL A 8 12.219 1.866 -7.615 1.00 32.11 H new ATOM 0 HG22 VAL A 8 13.908 2.305 -7.265 1.00 32.11 H new ATOM 0 HG23 VAL A 8 12.635 2.646 -6.070 1.00 32.11 H new ATOM 123 N ALA A 9 12.077 6.802 -7.837 1.00 30.12 N ATOM 124 CA ALA A 9 11.736 8.073 -8.463 1.00 73.14 C ATOM 125 C ALA A 9 12.585 9.208 -7.901 1.00 61.22 C ATOM 126 O ALA A 9 12.854 10.195 -8.586 1.00 74.25 O ATOM 127 CB ALA A 9 10.256 8.374 -8.274 1.00 5.50 C ATOM 0 H ALA A 9 11.281 6.295 -7.451 1.00 30.12 H new ATOM 0 HA ALA A 9 11.946 7.992 -9.530 1.00 73.14 H new ATOM 0 HB1 ALA A 9 10.015 9.326 -8.747 1.00 5.50 H new ATOM 0 HB2 ALA A 9 9.662 7.582 -8.731 1.00 5.50 H new ATOM 0 HB3 ALA A 9 10.029 8.430 -7.209 1.00 5.50 H new ATOM 133 N LYS A 10 13.005 9.062 -6.649 1.00 64.32 N ATOM 134 CA LYS A 10 13.825 10.074 -5.994 1.00 22.22 C ATOM 135 C LYS A 10 15.268 10.006 -6.484 1.00 1.30 C ATOM 136 O LYS A 10 15.784 10.965 -7.060 1.00 21.54 O ATOM 137 CB LYS A 10 13.782 9.890 -4.475 1.00 61.42 C ATOM 138 CG LYS A 10 14.105 11.155 -3.700 1.00 25.24 C ATOM 139 CD LYS A 10 15.603 11.318 -3.498 1.00 34.24 C ATOM 140 CE LYS A 10 16.026 12.774 -3.616 1.00 13.04 C ATOM 141 NZ LYS A 10 17.362 12.913 -4.258 1.00 51.10 N ATOM 0 H LYS A 10 12.791 8.252 -6.067 1.00 64.32 H new ATOM 0 HA LYS A 10 13.420 11.054 -6.247 1.00 22.22 H new ATOM 0 HB2 LYS A 10 12.790 9.541 -4.188 1.00 61.42 H new ATOM 0 HB3 LYS A 10 14.489 9.110 -4.192 1.00 61.42 H new ATOM 0 HG2 LYS A 10 13.713 12.020 -4.234 1.00 25.24 H new ATOM 0 HG3 LYS A 10 13.607 11.126 -2.731 1.00 25.24 H new ATOM 0 HD2 LYS A 10 15.883 10.935 -2.516 1.00 34.24 H new ATOM 0 HD3 LYS A 10 16.138 10.722 -4.237 1.00 34.24 H new ATOM 0 HE2 LYS A 10 15.285 13.322 -4.198 1.00 13.04 H new ATOM 0 HE3 LYS A 10 16.051 13.227 -2.625 1.00 13.04 H new ATOM 0 HZ1 LYS A 10 17.577 13.921 -4.397 1.00 51.10 H new ATOM 0 HZ2 LYS A 10 18.087 12.485 -3.647 1.00 51.10 H new ATOM 0 HZ3 LYS A 10 17.357 12.430 -5.179 1.00 51.10 H new ATOM 155 N PHE A 11 15.914 8.868 -6.253 1.00 71.04 N ATOM 156 CA PHE A 11 17.297 8.676 -6.672 1.00 64.41 C ATOM 157 C PHE A 11 17.363 8.016 -8.046 1.00 71.34 C ATOM 158 O PHE A 11 17.659 8.668 -9.047 1.00 30.32 O ATOM 159 CB PHE A 11 18.049 7.822 -5.648 1.00 14.51 C ATOM 160 CG PHE A 11 18.213 8.493 -4.314 1.00 43.43 C ATOM 161 CD1 PHE A 11 19.303 9.313 -4.066 1.00 32.41 C ATOM 162 CD2 PHE A 11 17.278 8.306 -3.309 1.00 63.52 C ATOM 163 CE1 PHE A 11 19.457 9.931 -2.839 1.00 60.53 C ATOM 164 CE2 PHE A 11 17.427 8.921 -2.081 1.00 10.24 C ATOM 165 CZ PHE A 11 18.517 9.736 -1.846 1.00 24.41 C ATOM 0 H PHE A 11 15.502 8.065 -5.778 1.00 71.04 H new ATOM 0 HA PHE A 11 17.770 9.656 -6.736 1.00 64.41 H new ATOM 0 HB2 PHE A 11 17.516 6.881 -5.510 1.00 14.51 H new ATOM 0 HB3 PHE A 11 19.034 7.575 -6.045 1.00 14.51 H new ATOM 0 HD1 PHE A 11 20.040 9.471 -4.840 1.00 32.41 H new ATOM 0 HD2 PHE A 11 16.422 7.672 -3.488 1.00 63.52 H new ATOM 0 HE1 PHE A 11 20.312 10.566 -2.657 1.00 60.53 H new ATOM 0 HE2 PHE A 11 16.692 8.765 -1.305 1.00 10.24 H new ATOM 0 HZ PHE A 11 18.634 10.220 -0.888 1.00 24.41 H new ATOM 175 N GLY A 12 17.085 6.716 -8.086 1.00 53.13 N ATOM 176 CA GLY A 12 17.118 5.988 -9.341 1.00 41.55 C ATOM 177 C GLY A 12 17.014 4.489 -9.145 1.00 51.04 C ATOM 178 O GLY A 12 17.421 3.962 -8.110 1.00 42.12 O ATOM 0 H GLY A 12 16.838 6.154 -7.271 1.00 53.13 H new ATOM 0 HA2 GLY A 12 16.298 6.326 -9.975 1.00 41.55 H new ATOM 0 HA3 GLY A 12 18.044 6.219 -9.867 1.00 41.55 H new ATOM 182 N TRP A 13 16.466 3.801 -10.140 1.00 72.13 N ATOM 183 CA TRP A 13 16.308 2.353 -10.071 1.00 73.53 C ATOM 184 C TRP A 13 17.624 1.678 -9.701 1.00 41.22 C ATOM 185 O TRP A 13 17.724 0.963 -8.704 1.00 11.43 O ATOM 186 CB TRP A 13 15.801 1.810 -11.409 1.00 12.05 C ATOM 187 CG TRP A 13 14.469 1.129 -11.307 1.00 42.51 C ATOM 188 CD1 TRP A 13 13.441 1.203 -12.203 1.00 12.34 C ATOM 189 CD2 TRP A 13 14.023 0.274 -10.250 1.00 35.23 C ATOM 190 NE1 TRP A 13 12.382 0.445 -11.766 1.00 35.05 N ATOM 191 CE2 TRP A 13 12.714 -0.136 -10.570 1.00 75.14 C ATOM 192 CE3 TRP A 13 14.601 -0.188 -9.065 1.00 4.35 C ATOM 193 CZ2 TRP A 13 11.977 -0.983 -9.747 1.00 74.53 C ATOM 194 CZ3 TRP A 13 13.868 -1.028 -8.249 1.00 25.44 C ATOM 195 CH2 TRP A 13 12.568 -1.420 -8.593 1.00 51.11 C ATOM 0 H TRP A 13 16.124 4.222 -11.004 1.00 72.13 H new ATOM 0 HA TRP A 13 15.576 2.130 -9.295 1.00 73.53 H new ATOM 0 HB2 TRP A 13 15.728 2.631 -12.122 1.00 12.05 H new ATOM 0 HB3 TRP A 13 16.531 1.106 -11.808 1.00 12.05 H new ATOM 0 HD1 TRP A 13 13.458 1.773 -13.120 1.00 12.34 H new ATOM 0 HE1 TRP A 13 11.493 0.333 -12.253 1.00 35.05 H new ATOM 0 HE3 TRP A 13 15.603 0.106 -8.792 1.00 4.35 H new ATOM 0 HZ2 TRP A 13 10.974 -1.285 -10.010 1.00 74.53 H new ATOM 0 HZ3 TRP A 13 14.305 -1.389 -7.330 1.00 25.44 H new ATOM 0 HH2 TRP A 13 12.022 -2.080 -7.935 1.00 51.11 H new ATOM 206 N PRO A 14 18.660 1.909 -10.522 1.00 12.14 N ATOM 207 CA PRO A 14 19.989 1.333 -10.299 1.00 43.05 C ATOM 208 C PRO A 14 20.688 1.939 -9.087 1.00 63.51 C ATOM 209 O PRO A 14 21.760 1.484 -8.686 1.00 20.12 O ATOM 210 CB PRO A 14 20.746 1.683 -11.583 1.00 63.32 C ATOM 211 CG PRO A 14 20.060 2.896 -12.109 1.00 4.22 C ATOM 212 CD PRO A 14 18.613 2.751 -11.729 1.00 32.21 C ATOM 0 HA PRO A 14 19.941 0.264 -10.093 1.00 43.05 H new ATOM 0 HB2 PRO A 14 21.799 1.880 -11.381 1.00 63.32 H new ATOM 0 HB3 PRO A 14 20.707 0.864 -12.301 1.00 63.32 H new ATOM 0 HG2 PRO A 14 20.487 3.803 -11.680 1.00 4.22 H new ATOM 0 HG3 PRO A 14 20.174 2.971 -13.190 1.00 4.22 H new ATOM 0 HD2 PRO A 14 18.152 3.718 -11.527 1.00 32.21 H new ATOM 0 HD3 PRO A 14 18.034 2.282 -12.524 1.00 32.21 H new ATOM 220 N ILE A 15 20.075 2.965 -8.508 1.00 42.31 N ATOM 221 CA ILE A 15 20.639 3.631 -7.340 1.00 53.34 C ATOM 222 C ILE A 15 20.058 3.063 -6.050 1.00 10.31 C ATOM 223 O ILE A 15 20.663 3.172 -4.983 1.00 41.13 O ATOM 224 CB ILE A 15 20.383 5.150 -7.380 1.00 64.44 C ATOM 225 CG1 ILE A 15 21.001 5.760 -8.641 1.00 33.54 C ATOM 226 CG2 ILE A 15 20.946 5.814 -6.133 1.00 45.42 C ATOM 227 CD1 ILE A 15 22.501 5.583 -8.725 1.00 13.21 C ATOM 0 H ILE A 15 19.188 3.354 -8.828 1.00 42.31 H new ATOM 0 HA ILE A 15 21.714 3.451 -7.362 1.00 53.34 H new ATOM 0 HB ILE A 15 19.307 5.323 -7.406 1.00 64.44 H new ATOM 0 HG12 ILE A 15 20.540 5.306 -9.518 1.00 33.54 H new ATOM 0 HG13 ILE A 15 20.766 6.824 -8.673 1.00 33.54 H new ATOM 0 HG21 ILE A 15 20.758 6.887 -6.175 1.00 45.42 H new ATOM 0 HG22 ILE A 15 20.464 5.396 -5.249 1.00 45.42 H new ATOM 0 HG23 ILE A 15 22.020 5.636 -6.079 1.00 45.42 H new ATOM 0 HD11 ILE A 15 22.870 6.039 -9.643 1.00 13.21 H new ATOM 0 HD12 ILE A 15 22.972 6.062 -7.867 1.00 13.21 H new ATOM 0 HD13 ILE A 15 22.742 4.520 -8.725 1.00 13.21 H new ATOM 239 N VAL A 16 18.881 2.455 -6.155 1.00 33.14 N ATOM 240 CA VAL A 16 18.219 1.866 -4.997 1.00 14.44 C ATOM 241 C VAL A 16 18.536 0.380 -4.879 1.00 34.20 C ATOM 242 O VAL A 16 18.518 -0.186 -3.785 1.00 42.25 O ATOM 243 CB VAL A 16 16.691 2.050 -5.070 1.00 1.21 C ATOM 244 CG1 VAL A 16 16.323 3.519 -4.931 1.00 53.42 C ATOM 245 CG2 VAL A 16 16.148 1.476 -6.369 1.00 54.05 C ATOM 0 H VAL A 16 18.366 2.357 -7.030 1.00 33.14 H new ATOM 0 HA VAL A 16 18.599 2.386 -4.117 1.00 14.44 H new ATOM 0 HB VAL A 16 16.236 1.507 -4.241 1.00 1.21 H new ATOM 0 HG11 VAL A 16 15.240 3.629 -4.985 1.00 53.42 H new ATOM 0 HG12 VAL A 16 16.679 3.894 -3.971 1.00 53.42 H new ATOM 0 HG13 VAL A 16 16.786 4.088 -5.737 1.00 53.42 H new ATOM 0 HG21 VAL A 16 15.067 1.614 -6.404 1.00 54.05 H new ATOM 0 HG22 VAL A 16 16.607 1.989 -7.214 1.00 54.05 H new ATOM 0 HG23 VAL A 16 16.379 0.412 -6.422 1.00 54.05 H new ATOM 255 N LYS A 17 18.826 -0.249 -6.013 1.00 32.11 N ATOM 256 CA LYS A 17 19.149 -1.671 -6.039 1.00 1.31 C ATOM 257 C LYS A 17 20.459 -1.944 -5.308 1.00 24.14 C ATOM 258 O LYS A 17 20.686 -3.047 -4.809 1.00 11.21 O ATOM 259 CB LYS A 17 19.246 -2.166 -7.483 1.00 72.45 C ATOM 260 CG LYS A 17 17.924 -2.657 -8.048 1.00 52.10 C ATOM 261 CD LYS A 17 18.134 -3.637 -9.190 1.00 25.33 C ATOM 262 CE LYS A 17 18.826 -2.976 -10.372 1.00 52.20 C ATOM 263 NZ LYS A 17 19.182 -3.962 -11.429 1.00 71.32 N ATOM 0 H LYS A 17 18.844 0.204 -6.927 1.00 32.11 H new ATOM 0 HA LYS A 17 18.350 -2.209 -5.530 1.00 1.31 H new ATOM 0 HB2 LYS A 17 19.622 -1.358 -8.111 1.00 72.45 H new ATOM 0 HB3 LYS A 17 19.975 -2.974 -7.533 1.00 72.45 H new ATOM 0 HG2 LYS A 17 17.346 -3.136 -7.258 1.00 52.10 H new ATOM 0 HG3 LYS A 17 17.340 -1.807 -8.400 1.00 52.10 H new ATOM 0 HD2 LYS A 17 18.731 -4.480 -8.842 1.00 25.33 H new ATOM 0 HD3 LYS A 17 17.172 -4.038 -9.508 1.00 25.33 H new ATOM 0 HE2 LYS A 17 18.173 -2.211 -10.794 1.00 52.20 H new ATOM 0 HE3 LYS A 17 19.728 -2.471 -10.028 1.00 52.20 H new ATOM 0 HZ1 LYS A 17 19.652 -3.472 -12.217 1.00 71.32 H new ATOM 0 HZ2 LYS A 17 19.825 -4.678 -11.034 1.00 71.32 H new ATOM 0 HZ3 LYS A 17 18.318 -4.426 -11.776 1.00 71.32 H new ATOM 277 N LYS A 18 21.319 -0.933 -5.246 1.00 24.10 N ATOM 278 CA LYS A 18 22.606 -1.063 -4.573 1.00 45.32 C ATOM 279 C LYS A 18 22.448 -0.919 -3.063 1.00 32.41 C ATOM 280 O LYS A 18 23.254 -1.440 -2.292 1.00 62.51 O ATOM 281 CB LYS A 18 23.587 -0.010 -5.096 1.00 33.12 C ATOM 282 CG LYS A 18 24.766 -0.599 -5.851 1.00 0.34 C ATOM 283 CD LYS A 18 25.295 0.366 -6.899 1.00 1.05 C ATOM 284 CE LYS A 18 26.451 1.195 -6.360 1.00 20.01 C ATOM 285 NZ LYS A 18 26.668 2.431 -7.162 1.00 23.20 N ATOM 0 H LYS A 18 21.148 -0.014 -5.654 1.00 24.10 H new ATOM 0 HA LYS A 18 23.000 -2.057 -4.786 1.00 45.32 H new ATOM 0 HB2 LYS A 18 23.053 0.678 -5.752 1.00 33.12 H new ATOM 0 HB3 LYS A 18 23.960 0.576 -4.256 1.00 33.12 H new ATOM 0 HG2 LYS A 18 25.562 -0.847 -5.149 1.00 0.34 H new ATOM 0 HG3 LYS A 18 24.463 -1.529 -6.331 1.00 0.34 H new ATOM 0 HD2 LYS A 18 25.624 -0.192 -7.776 1.00 1.05 H new ATOM 0 HD3 LYS A 18 24.492 1.027 -7.224 1.00 1.05 H new ATOM 0 HE2 LYS A 18 26.252 1.465 -5.323 1.00 20.01 H new ATOM 0 HE3 LYS A 18 27.361 0.595 -6.364 1.00 20.01 H new ATOM 0 HZ1 LYS A 18 27.464 2.968 -6.763 1.00 23.20 H new ATOM 0 HZ2 LYS A 18 26.883 2.173 -8.146 1.00 23.20 H new ATOM 0 HZ3 LYS A 18 25.808 3.016 -7.138 1.00 23.20 H new ATOM 299 N TYR A 19 21.404 -0.212 -2.647 1.00 14.40 N ATOM 300 CA TYR A 19 21.140 0.001 -1.229 1.00 21.43 C ATOM 301 C TYR A 19 19.842 -0.682 -0.808 1.00 23.14 C ATOM 302 O TYR A 19 19.204 -0.281 0.166 1.00 70.01 O ATOM 303 CB TYR A 19 21.065 1.497 -0.921 1.00 4.03 C ATOM 304 CG TYR A 19 22.358 2.235 -1.188 1.00 15.41 C ATOM 305 CD1 TYR A 19 22.701 2.631 -2.475 1.00 31.00 C ATOM 306 CD2 TYR A 19 23.235 2.537 -0.154 1.00 63.31 C ATOM 307 CE1 TYR A 19 23.881 3.305 -2.724 1.00 54.32 C ATOM 308 CE2 TYR A 19 24.416 3.212 -0.394 1.00 24.13 C ATOM 309 CZ TYR A 19 24.735 3.594 -1.680 1.00 73.23 C ATOM 310 OH TYR A 19 25.911 4.265 -1.923 1.00 40.24 O ATOM 0 H TYR A 19 20.726 0.224 -3.272 1.00 14.40 H new ATOM 0 HA TYR A 19 21.961 -0.439 -0.663 1.00 21.43 H new ATOM 0 HB2 TYR A 19 20.271 1.943 -1.520 1.00 4.03 H new ATOM 0 HB3 TYR A 19 20.789 1.631 0.125 1.00 4.03 H new ATOM 0 HD1 TYR A 19 22.034 2.408 -3.295 1.00 31.00 H new ATOM 0 HD2 TYR A 19 22.989 2.239 0.855 1.00 63.31 H new ATOM 0 HE1 TYR A 19 24.133 3.604 -3.731 1.00 54.32 H new ATOM 0 HE2 TYR A 19 25.086 3.439 0.422 1.00 24.13 H new ATOM 0 HH TYR A 19 26.396 4.390 -1.081 1.00 40.24 H new ATOM 320 N TYR A 20 19.459 -1.716 -1.548 1.00 33.23 N ATOM 321 CA TYR A 20 18.237 -2.455 -1.254 1.00 15.04 C ATOM 322 C TYR A 20 18.386 -3.267 0.029 1.00 22.40 C ATOM 323 O TYR A 20 17.407 -3.538 0.725 1.00 62.53 O ATOM 324 CB TYR A 20 17.883 -3.381 -2.419 1.00 14.14 C ATOM 325 CG TYR A 20 16.430 -3.307 -2.831 1.00 32.11 C ATOM 326 CD1 TYR A 20 15.420 -3.238 -1.879 1.00 11.21 C ATOM 327 CD2 TYR A 20 16.067 -3.308 -4.172 1.00 13.40 C ATOM 328 CE1 TYR A 20 14.091 -3.171 -2.251 1.00 1.12 C ATOM 329 CE2 TYR A 20 14.741 -3.239 -4.553 1.00 73.40 C ATOM 330 CZ TYR A 20 13.757 -3.171 -3.589 1.00 34.51 C ATOM 331 OH TYR A 20 12.434 -3.105 -3.964 1.00 44.14 O ATOM 0 H TYR A 20 19.977 -2.062 -2.356 1.00 33.23 H new ATOM 0 HA TYR A 20 17.432 -1.734 -1.114 1.00 15.04 H new ATOM 0 HB2 TYR A 20 18.508 -3.129 -3.276 1.00 14.14 H new ATOM 0 HB3 TYR A 20 18.122 -4.408 -2.142 1.00 14.14 H new ATOM 0 HD1 TYR A 20 15.678 -3.237 -0.830 1.00 11.21 H new ATOM 0 HD2 TYR A 20 16.835 -3.364 -4.930 1.00 13.40 H new ATOM 0 HE1 TYR A 20 13.318 -3.119 -1.498 1.00 1.12 H new ATOM 0 HE2 TYR A 20 14.476 -3.238 -5.600 1.00 73.40 H new ATOM 0 HH TYR A 20 12.370 -3.114 -4.942 1.00 44.14 H new ATOM 341 N LYS A 21 19.620 -3.653 0.337 1.00 50.13 N ATOM 342 CA LYS A 21 19.902 -4.433 1.536 1.00 12.30 C ATOM 343 C LYS A 21 19.806 -3.563 2.785 1.00 2.14 C ATOM 344 O LYS A 21 19.868 -4.065 3.907 1.00 0.24 O ATOM 345 CB LYS A 21 21.294 -5.062 1.445 1.00 51.21 C ATOM 346 CG LYS A 21 21.364 -6.468 2.014 1.00 23.22 C ATOM 347 CD LYS A 21 21.102 -7.516 0.946 1.00 63.15 C ATOM 348 CE LYS A 21 19.622 -7.610 0.608 1.00 42.23 C ATOM 349 NZ LYS A 21 19.270 -6.778 -0.576 1.00 72.13 N ATOM 0 H LYS A 21 20.441 -3.438 -0.228 1.00 50.13 H new ATOM 0 HA LYS A 21 19.157 -5.225 1.608 1.00 12.30 H new ATOM 0 HB2 LYS A 21 21.605 -5.086 0.401 1.00 51.21 H new ATOM 0 HB3 LYS A 21 22.005 -4.429 1.975 1.00 51.21 H new ATOM 0 HG2 LYS A 21 22.347 -6.634 2.455 1.00 23.22 H new ATOM 0 HG3 LYS A 21 20.633 -6.574 2.816 1.00 23.22 H new ATOM 0 HD2 LYS A 21 21.667 -7.270 0.047 1.00 63.15 H new ATOM 0 HD3 LYS A 21 21.460 -8.486 1.291 1.00 63.15 H new ATOM 0 HE2 LYS A 21 19.359 -8.650 0.412 1.00 42.23 H new ATOM 0 HE3 LYS A 21 19.032 -7.288 1.466 1.00 42.23 H new ATOM 0 HZ1 LYS A 21 18.339 -6.340 -0.428 1.00 72.13 H new ATOM 0 HZ2 LYS A 21 19.986 -6.035 -0.703 1.00 72.13 H new ATOM 0 HZ3 LYS A 21 19.239 -7.378 -1.425 1.00 72.13 H new ATOM 363 N GLN A 22 19.654 -2.258 2.582 1.00 31.35 N ATOM 364 CA GLN A 22 19.549 -1.320 3.694 1.00 50.03 C ATOM 365 C GLN A 22 18.136 -0.756 3.798 1.00 11.21 C ATOM 366 O GLN A 22 17.464 -0.923 4.817 1.00 45.52 O ATOM 367 CB GLN A 22 20.555 -0.180 3.523 1.00 73.10 C ATOM 368 CG GLN A 22 21.994 -0.653 3.395 1.00 11.35 C ATOM 369 CD GLN A 22 22.726 -0.657 4.723 1.00 64.32 C ATOM 370 OE1 GLN A 22 22.169 -0.281 5.754 1.00 34.01 O ATOM 371 NE2 GLN A 22 23.983 -1.085 4.704 1.00 5.40 N ATOM 0 H GLN A 22 19.601 -1.827 1.659 1.00 31.35 H new ATOM 0 HA GLN A 22 19.774 -1.859 4.614 1.00 50.03 H new ATOM 0 HB2 GLN A 22 20.291 0.397 2.637 1.00 73.10 H new ATOM 0 HB3 GLN A 22 20.477 0.493 4.377 1.00 73.10 H new ATOM 0 HG2 GLN A 22 22.006 -1.659 2.974 1.00 11.35 H new ATOM 0 HG3 GLN A 22 22.524 -0.008 2.694 1.00 11.35 H new ATOM 0 HE21 GLN A 22 24.405 -1.388 3.826 1.00 5.40 H new ATOM 0 HE22 GLN A 22 24.526 -1.111 5.567 1.00 5.40 H new ATOM 380 N ILE A 23 17.691 -0.088 2.739 1.00 2.32 N ATOM 381 CA ILE A 23 16.358 0.500 2.712 1.00 13.32 C ATOM 382 C ILE A 23 15.294 -0.533 3.066 1.00 31.34 C ATOM 383 O ILE A 23 14.634 -0.430 4.100 1.00 74.03 O ATOM 384 CB ILE A 23 16.035 1.100 1.331 1.00 12.20 C ATOM 385 CG1 ILE A 23 17.069 2.165 0.959 1.00 72.11 C ATOM 386 CG2 ILE A 23 14.633 1.691 1.325 1.00 73.32 C ATOM 387 CD1 ILE A 23 17.552 2.064 -0.471 1.00 22.11 C ATOM 0 H ILE A 23 18.234 0.059 1.888 1.00 2.32 H new ATOM 0 HA ILE A 23 16.350 1.296 3.456 1.00 13.32 H new ATOM 0 HB ILE A 23 16.076 0.304 0.587 1.00 12.20 H new ATOM 0 HG12 ILE A 23 16.636 3.152 1.119 1.00 72.11 H new ATOM 0 HG13 ILE A 23 17.924 2.080 1.630 1.00 72.11 H new ATOM 0 HG21 ILE A 23 14.419 2.111 0.342 1.00 73.32 H new ATOM 0 HG22 ILE A 23 13.908 0.909 1.551 1.00 73.32 H new ATOM 0 HG23 ILE A 23 14.566 2.477 2.078 1.00 73.32 H new ATOM 0 HD11 ILE A 23 18.283 2.849 -0.665 1.00 22.11 H new ATOM 0 HD12 ILE A 23 18.015 1.090 -0.631 1.00 22.11 H new ATOM 0 HD13 ILE A 23 16.707 2.179 -1.150 1.00 22.11 H new ATOM 399 N MET A 24 15.135 -1.531 2.202 1.00 11.44 N ATOM 400 CA MET A 24 14.153 -2.585 2.426 1.00 61.51 C ATOM 401 C MET A 24 14.390 -3.273 3.767 1.00 71.44 C ATOM 402 O MET A 24 13.466 -3.827 4.361 1.00 33.31 O ATOM 403 CB MET A 24 14.211 -3.614 1.295 1.00 42.35 C ATOM 404 CG MET A 24 13.157 -4.703 1.408 1.00 13.43 C ATOM 405 SD MET A 24 13.768 -6.176 2.249 1.00 33.01 S ATOM 406 CE MET A 24 13.446 -7.430 1.011 1.00 5.02 C ATOM 0 H MET A 24 15.673 -1.631 1.341 1.00 11.44 H new ATOM 0 HA MET A 24 13.164 -2.128 2.442 1.00 61.51 H new ATOM 0 HB2 MET A 24 14.090 -3.100 0.341 1.00 42.35 H new ATOM 0 HB3 MET A 24 15.198 -4.075 1.285 1.00 42.35 H new ATOM 0 HG2 MET A 24 12.294 -4.313 1.947 1.00 13.43 H new ATOM 0 HG3 MET A 24 12.813 -4.975 0.410 1.00 13.43 H new ATOM 0 HE1 MET A 24 13.771 -8.401 1.384 1.00 5.02 H new ATOM 0 HE2 MET A 24 12.378 -7.463 0.795 1.00 5.02 H new ATOM 0 HE3 MET A 24 13.993 -7.190 0.099 1.00 5.02 H new ATOM 416 N GLN A 25 15.633 -3.234 4.236 1.00 52.14 N ATOM 417 CA GLN A 25 15.990 -3.855 5.506 1.00 54.13 C ATOM 418 C GLN A 25 15.548 -2.987 6.679 1.00 10.32 C ATOM 419 O GLN A 25 15.377 -3.475 7.796 1.00 24.05 O ATOM 420 CB GLN A 25 17.499 -4.096 5.574 1.00 53.23 C ATOM 421 CG GLN A 25 17.981 -4.553 6.941 1.00 52.00 C ATOM 422 CD GLN A 25 19.473 -4.816 6.976 1.00 44.05 C ATOM 423 OE1 GLN A 25 19.954 -5.808 6.426 1.00 54.31 O ATOM 424 NE2 GLN A 25 20.217 -3.926 7.623 1.00 33.53 N ATOM 0 H GLN A 25 16.409 -2.779 3.756 1.00 52.14 H new ATOM 0 HA GLN A 25 15.474 -4.813 5.571 1.00 54.13 H new ATOM 0 HB2 GLN A 25 17.772 -4.846 4.832 1.00 53.23 H new ATOM 0 HB3 GLN A 25 18.018 -3.176 5.304 1.00 53.23 H new ATOM 0 HG2 GLN A 25 17.732 -3.793 7.682 1.00 52.00 H new ATOM 0 HG3 GLN A 25 17.449 -5.461 7.225 1.00 52.00 H new ATOM 0 HE21 GLN A 25 19.777 -3.118 8.064 1.00 33.53 H new ATOM 0 HE22 GLN A 25 21.228 -4.050 7.678 1.00 33.53 H new ATOM 433 N PHE A 26 15.365 -1.697 6.418 1.00 13.43 N ATOM 434 CA PHE A 26 14.944 -0.760 7.453 1.00 1.54 C ATOM 435 C PHE A 26 13.425 -0.754 7.597 1.00 1.04 C ATOM 436 O PHE A 26 12.896 -0.836 8.706 1.00 11.33 O ATOM 437 CB PHE A 26 15.442 0.650 7.128 1.00 40.22 C ATOM 438 CG PHE A 26 16.917 0.831 7.347 1.00 31.41 C ATOM 439 CD1 PHE A 26 17.526 0.340 8.491 1.00 72.42 C ATOM 440 CD2 PHE A 26 17.695 1.491 6.409 1.00 34.44 C ATOM 441 CE1 PHE A 26 18.883 0.505 8.695 1.00 14.03 C ATOM 442 CE2 PHE A 26 19.052 1.659 6.608 1.00 21.42 C ATOM 443 CZ PHE A 26 19.647 1.164 7.752 1.00 11.24 C ATOM 0 H PHE A 26 15.502 -1.277 5.499 1.00 13.43 H new ATOM 0 HA PHE A 26 15.380 -1.083 8.399 1.00 1.54 H new ATOM 0 HB2 PHE A 26 15.206 0.879 6.089 1.00 40.22 H new ATOM 0 HB3 PHE A 26 14.901 1.369 7.743 1.00 40.22 H new ATOM 0 HD1 PHE A 26 16.934 -0.177 9.231 1.00 72.42 H new ATOM 0 HD2 PHE A 26 17.235 1.879 5.512 1.00 34.44 H new ATOM 0 HE1 PHE A 26 19.346 0.119 9.591 1.00 14.03 H new ATOM 0 HE2 PHE A 26 19.647 2.177 5.870 1.00 21.42 H new ATOM 0 HZ PHE A 26 20.708 1.292 7.909 1.00 11.24 H new ATOM 453 N ILE A 27 12.730 -0.656 6.469 1.00 23.50 N ATOM 454 CA ILE A 27 11.273 -0.641 6.469 1.00 52.31 C ATOM 455 C ILE A 27 10.710 -1.840 7.224 1.00 71.12 C ATOM 456 O ILE A 27 9.607 -1.784 7.766 1.00 51.14 O ATOM 457 CB ILE A 27 10.710 -0.640 5.035 1.00 31.43 C ATOM 458 CG1 ILE A 27 11.115 -1.922 4.305 1.00 70.42 C ATOM 459 CG2 ILE A 27 11.196 0.585 4.276 1.00 61.34 C ATOM 460 CD1 ILE A 27 10.474 -2.070 2.942 1.00 5.34 C ATOM 0 H ILE A 27 13.153 -0.586 5.543 1.00 23.50 H new ATOM 0 HA ILE A 27 10.967 0.277 6.971 1.00 52.31 H new ATOM 0 HB ILE A 27 9.622 -0.602 5.087 1.00 31.43 H new ATOM 0 HG12 ILE A 27 12.199 -1.939 4.191 1.00 70.42 H new ATOM 0 HG13 ILE A 27 10.845 -2.781 4.919 1.00 70.42 H new ATOM 0 HG21 ILE A 27 10.790 0.571 3.265 1.00 61.34 H new ATOM 0 HG22 ILE A 27 10.862 1.487 4.789 1.00 61.34 H new ATOM 0 HG23 ILE A 27 12.285 0.576 4.230 1.00 61.34 H new ATOM 0 HD11 ILE A 27 10.806 -3.001 2.483 1.00 5.34 H new ATOM 0 HD12 ILE A 27 9.389 -2.085 3.050 1.00 5.34 H new ATOM 0 HD13 ILE A 27 10.764 -1.230 2.310 1.00 5.34 H new ATOM 472 N GLY A 28 11.478 -2.925 7.257 1.00 75.44 N ATOM 473 CA GLY A 28 11.040 -4.123 7.949 1.00 34.03 C ATOM 474 C GLY A 28 10.872 -3.902 9.440 1.00 63.44 C ATOM 475 O GLY A 28 10.261 -4.718 10.129 1.00 24.20 O ATOM 0 H GLY A 28 12.395 -2.996 6.817 1.00 75.44 H new ATOM 0 HA2 GLY A 28 10.093 -4.458 7.525 1.00 34.03 H new ATOM 0 HA3 GLY A 28 11.764 -4.921 7.782 1.00 34.03 H new ATOM 479 N GLU A 29 11.418 -2.797 9.938 1.00 70.23 N ATOM 480 CA GLU A 29 11.328 -2.474 11.357 1.00 73.13 C ATOM 481 C GLU A 29 10.203 -1.476 11.617 1.00 31.21 C ATOM 482 O GLU A 29 9.180 -1.818 12.210 1.00 44.41 O ATOM 483 CB GLU A 29 12.656 -1.904 11.858 1.00 22.03 C ATOM 484 CG GLU A 29 12.647 -1.548 13.335 1.00 31.24 C ATOM 485 CD GLU A 29 12.830 -2.760 14.229 1.00 53.05 C ATOM 486 OE1 GLU A 29 13.958 -3.293 14.280 1.00 30.13 O ATOM 487 OE2 GLU A 29 11.845 -3.175 14.875 1.00 25.21 O ATOM 0 H GLU A 29 11.927 -2.111 9.380 1.00 70.23 H new ATOM 0 HA GLU A 29 11.108 -3.393 11.900 1.00 73.13 H new ATOM 0 HB2 GLU A 29 13.447 -2.631 11.673 1.00 22.03 H new ATOM 0 HB3 GLU A 29 12.901 -1.013 11.280 1.00 22.03 H new ATOM 0 HG2 GLU A 29 13.441 -0.829 13.536 1.00 31.24 H new ATOM 0 HG3 GLU A 29 11.705 -1.059 13.581 1.00 31.24 H new ATOM 494 N GLY A 30 10.401 -0.240 11.169 1.00 12.02 N ATOM 495 CA GLY A 30 9.396 0.789 11.363 1.00 1.04 C ATOM 496 C GLY A 30 9.946 2.185 11.145 1.00 32.31 C ATOM 497 O GLY A 30 9.738 3.076 11.968 1.00 54.53 O ATOM 0 H GLY A 30 11.239 0.067 10.675 1.00 12.02 H new ATOM 0 HA2 GLY A 30 8.567 0.617 10.676 1.00 1.04 H new ATOM 0 HA3 GLY A 30 8.994 0.714 12.373 1.00 1.04 H new ATOM 501 N TRP A 31 10.651 2.374 10.036 1.00 54.04 N ATOM 502 CA TRP A 31 11.234 3.671 9.713 1.00 52.41 C ATOM 503 C TRP A 31 10.156 4.661 9.284 1.00 2.11 C ATOM 504 O TRP A 31 8.971 4.329 9.257 1.00 4.52 O ATOM 505 CB TRP A 31 12.277 3.523 8.605 1.00 65.03 C ATOM 506 CG TRP A 31 13.634 3.142 9.114 1.00 65.41 C ATOM 507 CD1 TRP A 31 13.926 2.151 10.008 1.00 72.24 C ATOM 508 CD2 TRP A 31 14.883 3.746 8.761 1.00 64.13 C ATOM 509 NE1 TRP A 31 15.281 2.103 10.231 1.00 33.03 N ATOM 510 CE2 TRP A 31 15.891 3.071 9.478 1.00 75.45 C ATOM 511 CE3 TRP A 31 15.249 4.790 7.907 1.00 3.22 C ATOM 512 CZ2 TRP A 31 17.237 3.408 9.366 1.00 13.13 C ATOM 513 CZ3 TRP A 31 16.586 5.124 7.798 1.00 13.11 C ATOM 514 CH2 TRP A 31 17.566 4.435 8.524 1.00 64.45 C ATOM 0 H TRP A 31 10.833 1.646 9.345 1.00 54.04 H new ATOM 0 HA TRP A 31 11.719 4.056 10.610 1.00 52.41 H new ATOM 0 HB2 TRP A 31 11.938 2.768 7.895 1.00 65.03 H new ATOM 0 HB3 TRP A 31 12.352 4.463 8.059 1.00 65.03 H new ATOM 0 HD1 TRP A 31 13.199 1.501 10.471 1.00 72.24 H new ATOM 0 HE1 TRP A 31 15.756 1.452 10.856 1.00 33.03 H new ATOM 0 HE3 TRP A 31 14.501 5.326 7.342 1.00 3.22 H new ATOM 0 HZ2 TRP A 31 17.995 2.878 9.924 1.00 13.13 H new ATOM 0 HZ3 TRP A 31 16.880 5.930 7.142 1.00 13.11 H new ATOM 0 HH2 TRP A 31 18.602 4.720 8.417 1.00 64.45 H new ATOM 525 N ALA A 32 10.575 5.877 8.949 1.00 10.24 N ATOM 526 CA ALA A 32 9.645 6.914 8.520 1.00 51.04 C ATOM 527 C ALA A 32 9.425 6.863 7.011 1.00 10.45 C ATOM 528 O ALA A 32 9.841 5.915 6.346 1.00 61.32 O ATOM 529 CB ALA A 32 10.155 8.286 8.935 1.00 64.13 C ATOM 0 H ALA A 32 11.552 6.168 8.967 1.00 10.24 H new ATOM 0 HA ALA A 32 8.687 6.733 9.007 1.00 51.04 H new ATOM 0 HB1 ALA A 32 9.450 9.050 8.608 1.00 64.13 H new ATOM 0 HB2 ALA A 32 10.254 8.324 10.020 1.00 64.13 H new ATOM 0 HB3 ALA A 32 11.126 8.467 8.475 1.00 64.13 H new ATOM 535 N ILE A 33 8.769 7.889 6.479 1.00 34.33 N ATOM 536 CA ILE A 33 8.494 7.960 5.050 1.00 42.24 C ATOM 537 C ILE A 33 9.466 8.905 4.350 1.00 74.21 C ATOM 538 O ILE A 33 9.532 8.946 3.122 1.00 33.32 O ATOM 539 CB ILE A 33 7.053 8.429 4.776 1.00 71.04 C ATOM 540 CG1 ILE A 33 6.715 8.270 3.292 1.00 41.12 C ATOM 541 CG2 ILE A 33 6.874 9.875 5.213 1.00 1.04 C ATOM 542 CD1 ILE A 33 5.235 8.116 3.022 1.00 14.33 C ATOM 0 H ILE A 33 8.418 8.682 7.016 1.00 34.33 H new ATOM 0 HA ILE A 33 8.621 6.952 4.654 1.00 42.24 H new ATOM 0 HB ILE A 33 6.369 7.808 5.354 1.00 71.04 H new ATOM 0 HG12 ILE A 33 7.087 9.138 2.748 1.00 41.12 H new ATOM 0 HG13 ILE A 33 7.240 7.399 2.899 1.00 41.12 H new ATOM 0 HG21 ILE A 33 5.850 10.192 5.013 1.00 1.04 H new ATOM 0 HG22 ILE A 33 7.078 9.960 6.280 1.00 1.04 H new ATOM 0 HG23 ILE A 33 7.565 10.511 4.660 1.00 1.04 H new ATOM 0 HD11 ILE A 33 5.070 8.008 1.950 1.00 14.33 H new ATOM 0 HD12 ILE A 33 4.861 7.231 3.537 1.00 14.33 H new ATOM 0 HD13 ILE A 33 4.706 8.997 3.384 1.00 14.33 H new ATOM 554 N ASN A 34 10.220 9.662 5.141 1.00 75.43 N ATOM 555 CA ASN A 34 11.189 10.606 4.597 1.00 24.52 C ATOM 556 C ASN A 34 12.589 10.315 5.130 1.00 61.40 C ATOM 557 O ASN A 34 13.537 11.049 4.850 1.00 22.44 O ATOM 558 CB ASN A 34 10.787 12.040 4.946 1.00 72.12 C ATOM 559 CG ASN A 34 9.806 12.624 3.947 1.00 3.12 C ATOM 560 OD1 ASN A 34 8.597 12.425 4.059 1.00 14.12 O ATOM 561 ND2 ASN A 34 10.326 13.349 2.964 1.00 55.55 N ATOM 0 H ASN A 34 10.178 9.640 6.160 1.00 75.43 H new ATOM 0 HA ASN A 34 11.200 10.493 3.513 1.00 24.52 H new ATOM 0 HB2 ASN A 34 10.342 12.058 5.941 1.00 72.12 H new ATOM 0 HB3 ASN A 34 11.679 12.666 4.984 1.00 72.12 H new ATOM 0 HD21 ASN A 34 9.716 13.768 2.262 1.00 55.55 H new ATOM 0 HD22 ASN A 34 11.335 13.487 2.911 1.00 55.55 H new ATOM 568 N LYS A 35 12.711 9.238 5.899 1.00 65.11 N ATOM 569 CA LYS A 35 13.995 8.847 6.470 1.00 33.03 C ATOM 570 C LYS A 35 14.863 8.146 5.430 1.00 35.10 C ATOM 571 O LYS A 35 15.985 8.572 5.155 1.00 14.33 O ATOM 572 CB LYS A 35 13.781 7.928 7.675 1.00 61.41 C ATOM 573 CG LYS A 35 13.539 8.675 8.975 1.00 25.10 C ATOM 574 CD LYS A 35 14.770 8.655 9.867 1.00 73.13 C ATOM 575 CE LYS A 35 14.430 9.055 11.294 1.00 31.23 C ATOM 576 NZ LYS A 35 13.812 10.408 11.359 1.00 11.10 N ATOM 0 H LYS A 35 11.936 8.620 6.141 1.00 65.11 H new ATOM 0 HA LYS A 35 14.510 9.751 6.796 1.00 33.03 H new ATOM 0 HB2 LYS A 35 12.931 7.276 7.477 1.00 61.41 H new ATOM 0 HB3 LYS A 35 14.655 7.287 7.792 1.00 61.41 H new ATOM 0 HG2 LYS A 35 13.263 9.707 8.757 1.00 25.10 H new ATOM 0 HG3 LYS A 35 12.698 8.225 9.503 1.00 25.10 H new ATOM 0 HD2 LYS A 35 15.208 7.657 9.862 1.00 73.13 H new ATOM 0 HD3 LYS A 35 15.522 9.335 9.467 1.00 73.13 H new ATOM 0 HE2 LYS A 35 13.746 8.323 11.723 1.00 31.23 H new ATOM 0 HE3 LYS A 35 15.335 9.040 11.901 1.00 31.23 H new ATOM 0 HZ1 LYS A 35 13.735 10.707 12.352 1.00 11.10 H new ATOM 0 HZ2 LYS A 35 14.404 11.086 10.838 1.00 11.10 H new ATOM 0 HZ3 LYS A 35 12.864 10.378 10.932 1.00 11.10 H new ATOM 590 N ILE A 36 14.336 7.071 4.854 1.00 34.43 N ATOM 591 CA ILE A 36 15.062 6.313 3.843 1.00 52.13 C ATOM 592 C ILE A 36 15.624 7.234 2.765 1.00 71.32 C ATOM 593 O ILE A 36 16.728 7.018 2.264 1.00 1.13 O ATOM 594 CB ILE A 36 14.162 5.254 3.179 1.00 23.41 C ATOM 595 CG1 ILE A 36 12.788 5.847 2.861 1.00 62.33 C ATOM 596 CG2 ILE A 36 14.024 4.036 4.081 1.00 13.41 C ATOM 597 CD1 ILE A 36 11.925 4.946 2.006 1.00 74.21 C ATOM 0 H ILE A 36 13.409 6.705 5.070 1.00 34.43 H new ATOM 0 HA ILE A 36 15.883 5.811 4.354 1.00 52.13 H new ATOM 0 HB ILE A 36 14.625 4.939 2.244 1.00 23.41 H new ATOM 0 HG12 ILE A 36 12.267 6.057 3.795 1.00 62.33 H new ATOM 0 HG13 ILE A 36 12.922 6.800 2.350 1.00 62.33 H new ATOM 0 HG21 ILE A 36 13.385 3.296 3.598 1.00 13.41 H new ATOM 0 HG22 ILE A 36 15.008 3.603 4.261 1.00 13.41 H new ATOM 0 HG23 ILE A 36 13.580 4.335 5.030 1.00 13.41 H new ATOM 0 HD11 ILE A 36 10.966 5.430 1.820 1.00 74.21 H new ATOM 0 HD12 ILE A 36 12.426 4.756 1.057 1.00 74.21 H new ATOM 0 HD13 ILE A 36 11.760 4.001 2.524 1.00 74.21 H new ATOM 609 N ILE A 37 14.858 8.261 2.413 1.00 32.14 N ATOM 610 CA ILE A 37 15.281 9.216 1.397 1.00 12.31 C ATOM 611 C ILE A 37 16.502 10.004 1.858 1.00 42.41 C ATOM 612 O ILE A 37 17.452 10.197 1.099 1.00 62.12 O ATOM 613 CB ILE A 37 14.151 10.202 1.046 1.00 73.34 C ATOM 614 CG1 ILE A 37 12.963 9.454 0.436 1.00 22.43 C ATOM 615 CG2 ILE A 37 14.658 11.270 0.089 1.00 41.13 C ATOM 616 CD1 ILE A 37 11.886 9.110 1.441 1.00 72.32 C ATOM 0 H ILE A 37 13.941 8.453 2.817 1.00 32.14 H new ATOM 0 HA ILE A 37 15.538 8.639 0.509 1.00 12.31 H new ATOM 0 HB ILE A 37 13.818 10.691 1.962 1.00 73.34 H new ATOM 0 HG12 ILE A 37 12.528 10.063 -0.356 1.00 22.43 H new ATOM 0 HG13 ILE A 37 13.322 8.536 -0.029 1.00 22.43 H new ATOM 0 HG21 ILE A 37 13.848 11.959 -0.150 1.00 41.13 H new ATOM 0 HG22 ILE A 37 15.475 11.819 0.556 1.00 41.13 H new ATOM 0 HG23 ILE A 37 15.015 10.798 -0.827 1.00 41.13 H new ATOM 0 HD11 ILE A 37 11.076 8.581 0.939 1.00 72.32 H new ATOM 0 HD12 ILE A 37 12.306 8.475 2.221 1.00 72.32 H new ATOM 0 HD13 ILE A 37 11.500 10.026 1.888 1.00 72.32 H new ATOM 628 N ASP A 38 16.471 10.456 3.107 1.00 41.33 N ATOM 629 CA ASP A 38 17.577 11.221 3.671 1.00 41.32 C ATOM 630 C ASP A 38 18.761 10.313 3.987 1.00 33.55 C ATOM 631 O ASP A 38 19.896 10.774 4.105 1.00 71.11 O ATOM 632 CB ASP A 38 17.126 11.952 4.936 1.00 4.44 C ATOM 633 CG ASP A 38 18.035 13.114 5.288 1.00 14.14 C ATOM 634 OD1 ASP A 38 18.922 13.441 4.473 1.00 53.31 O ATOM 635 OD2 ASP A 38 17.859 13.696 6.380 1.00 72.42 O ATOM 0 H ASP A 38 15.692 10.306 3.748 1.00 41.33 H new ATOM 0 HA ASP A 38 17.894 11.955 2.930 1.00 41.32 H new ATOM 0 HB2 ASP A 38 16.109 12.319 4.797 1.00 4.44 H new ATOM 0 HB3 ASP A 38 17.100 11.249 5.769 1.00 4.44 H new ATOM 640 N TRP A 39 18.487 9.020 4.125 1.00 1.35 N ATOM 641 CA TRP A 39 19.530 8.047 4.430 1.00 33.10 C ATOM 642 C TRP A 39 20.443 7.834 3.228 1.00 22.31 C ATOM 643 O TRP A 39 21.663 7.964 3.334 1.00 41.24 O ATOM 644 CB TRP A 39 18.906 6.716 4.854 1.00 14.42 C ATOM 645 CG TRP A 39 19.906 5.732 5.380 1.00 60.35 C ATOM 646 CD1 TRP A 39 20.336 5.610 6.670 1.00 61.40 C ATOM 647 CD2 TRP A 39 20.602 4.733 4.626 1.00 24.02 C ATOM 648 NE1 TRP A 39 21.258 4.595 6.764 1.00 31.02 N ATOM 649 CE2 TRP A 39 21.438 4.041 5.525 1.00 60.14 C ATOM 650 CE3 TRP A 39 20.600 4.355 3.281 1.00 32.51 C ATOM 651 CZ2 TRP A 39 22.262 2.994 5.119 1.00 51.53 C ATOM 652 CZ3 TRP A 39 21.418 3.316 2.880 1.00 63.02 C ATOM 653 CH2 TRP A 39 22.239 2.645 3.796 1.00 45.12 C ATOM 0 H TRP A 39 17.553 8.622 4.031 1.00 1.35 H new ATOM 0 HA TRP A 39 20.128 8.438 5.253 1.00 33.10 H new ATOM 0 HB2 TRP A 39 18.154 6.903 5.620 1.00 14.42 H new ATOM 0 HB3 TRP A 39 18.389 6.277 4.001 1.00 14.42 H new ATOM 0 HD1 TRP A 39 20.001 6.221 7.495 1.00 61.40 H new ATOM 0 HE1 TRP A 39 21.732 4.302 7.619 1.00 31.02 H new ATOM 0 HE3 TRP A 39 19.970 4.866 2.567 1.00 32.51 H new ATOM 0 HZ2 TRP A 39 22.896 2.476 5.823 1.00 51.53 H new ATOM 0 HZ3 TRP A 39 21.425 3.016 1.843 1.00 63.02 H new ATOM 0 HH2 TRP A 39 22.866 1.836 3.451 1.00 45.12 H new ATOM 664 N ILE A 40 19.846 7.506 2.087 1.00 21.33 N ATOM 665 CA ILE A 40 20.607 7.276 0.866 1.00 44.13 C ATOM 666 C ILE A 40 21.348 8.537 0.434 1.00 3.24 C ATOM 667 O ILE A 40 22.540 8.496 0.126 1.00 15.30 O ATOM 668 CB ILE A 40 19.697 6.810 -0.286 1.00 30.02 C ATOM 669 CG1 ILE A 40 18.979 5.513 0.095 1.00 4.42 C ATOM 670 CG2 ILE A 40 20.509 6.618 -1.558 1.00 55.43 C ATOM 671 CD1 ILE A 40 17.696 5.285 -0.673 1.00 24.22 C ATOM 0 H ILE A 40 18.838 7.394 1.983 1.00 21.33 H new ATOM 0 HA ILE A 40 21.329 6.491 1.088 1.00 44.13 H new ATOM 0 HB ILE A 40 18.946 7.579 -0.470 1.00 30.02 H new ATOM 0 HG12 ILE A 40 19.650 4.672 -0.077 1.00 4.42 H new ATOM 0 HG13 ILE A 40 18.756 5.530 1.162 1.00 4.42 H new ATOM 0 HG21 ILE A 40 19.852 6.289 -2.363 1.00 55.43 H new ATOM 0 HG22 ILE A 40 20.978 7.562 -1.836 1.00 55.43 H new ATOM 0 HG23 ILE A 40 21.279 5.866 -1.388 1.00 55.43 H new ATOM 0 HD11 ILE A 40 17.241 4.348 -0.352 1.00 24.22 H new ATOM 0 HD12 ILE A 40 17.007 6.107 -0.482 1.00 24.22 H new ATOM 0 HD13 ILE A 40 17.914 5.235 -1.740 1.00 24.22 H new ATOM 683 N LYS A 41 20.636 9.658 0.417 1.00 54.53 N ATOM 684 CA LYS A 41 21.225 10.934 0.027 1.00 73.14 C ATOM 685 C LYS A 41 22.498 11.211 0.820 1.00 33.32 C ATOM 686 O LYS A 41 23.504 11.654 0.265 1.00 34.45 O ATOM 687 CB LYS A 41 20.221 12.069 0.240 1.00 10.32 C ATOM 688 CG LYS A 41 20.158 13.051 -0.917 1.00 72.01 C ATOM 689 CD LYS A 41 19.730 14.433 -0.453 1.00 40.21 C ATOM 690 CE LYS A 41 18.225 14.618 -0.567 1.00 54.21 C ATOM 691 NZ LYS A 41 17.843 15.283 -1.843 1.00 54.54 N ATOM 0 H LYS A 41 19.649 9.709 0.669 1.00 54.53 H new ATOM 0 HA LYS A 41 21.482 10.879 -1.031 1.00 73.14 H new ATOM 0 HB2 LYS A 41 19.231 11.642 0.397 1.00 10.32 H new ATOM 0 HB3 LYS A 41 20.483 12.609 1.150 1.00 10.32 H new ATOM 0 HG2 LYS A 41 21.135 13.113 -1.396 1.00 72.01 H new ATOM 0 HG3 LYS A 41 19.458 12.685 -1.668 1.00 72.01 H new ATOM 0 HD2 LYS A 41 20.039 14.582 0.582 1.00 40.21 H new ATOM 0 HD3 LYS A 41 20.237 15.191 -1.049 1.00 40.21 H new ATOM 0 HE2 LYS A 41 17.734 13.647 -0.502 1.00 54.21 H new ATOM 0 HE3 LYS A 41 17.868 15.213 0.274 1.00 54.21 H new ATOM 0 HZ1 LYS A 41 16.809 15.391 -1.882 1.00 54.54 H new ATOM 0 HZ2 LYS A 41 18.291 16.220 -1.894 1.00 54.54 H new ATOM 0 HZ3 LYS A 41 18.161 14.703 -2.646 1.00 54.54 H new ATOM 705 N LYS A 42 22.448 10.946 2.121 1.00 33.52 N ATOM 706 CA LYS A 42 23.597 11.163 2.991 1.00 22.05 C ATOM 707 C LYS A 42 24.719 10.181 2.667 1.00 14.13 C ATOM 708 O LYS A 42 25.896 10.543 2.674 1.00 14.13 O ATOM 709 CB LYS A 42 23.187 11.018 4.459 1.00 53.44 C ATOM 710 CG LYS A 42 22.696 12.313 5.083 1.00 31.03 C ATOM 711 CD LYS A 42 21.964 12.059 6.391 1.00 41.15 C ATOM 712 CE LYS A 42 22.935 11.781 7.528 1.00 71.21 C ATOM 713 NZ LYS A 42 23.625 13.019 7.984 1.00 40.34 N ATOM 0 H LYS A 42 21.623 10.580 2.596 1.00 33.52 H new ATOM 0 HA LYS A 42 23.963 12.175 2.820 1.00 22.05 H new ATOM 0 HB2 LYS A 42 22.401 10.266 4.536 1.00 53.44 H new ATOM 0 HB3 LYS A 42 24.038 10.649 5.031 1.00 53.44 H new ATOM 0 HG2 LYS A 42 23.543 12.976 5.261 1.00 31.03 H new ATOM 0 HG3 LYS A 42 22.032 12.825 4.387 1.00 31.03 H new ATOM 0 HD2 LYS A 42 21.349 12.924 6.639 1.00 41.15 H new ATOM 0 HD3 LYS A 42 21.289 11.212 6.273 1.00 41.15 H new ATOM 0 HE2 LYS A 42 22.396 11.336 8.365 1.00 71.21 H new ATOM 0 HE3 LYS A 42 23.676 11.051 7.202 1.00 71.21 H new ATOM 0 HZ1 LYS A 42 24.132 12.827 8.871 1.00 40.34 H new ATOM 0 HZ2 LYS A 42 24.303 13.326 7.257 1.00 40.34 H new ATOM 0 HZ3 LYS A 42 22.923 13.770 8.142 1.00 40.34 H new ATOM 727 N HIS A 43 24.346 8.937 2.382 1.00 0.30 N ATOM 728 CA HIS A 43 25.321 7.904 2.053 1.00 60.31 C ATOM 729 C HIS A 43 26.045 8.235 0.751 1.00 23.45 C ATOM 730 O HIS A 43 27.263 8.417 0.737 1.00 61.52 O ATOM 731 CB HIS A 43 24.633 6.543 1.936 1.00 44.12 C ATOM 732 CG HIS A 43 25.461 5.407 2.453 1.00 2.11 C ATOM 733 ND1 HIS A 43 26.606 4.963 1.825 1.00 33.13 N ATOM 734 CD2 HIS A 43 25.306 4.625 3.547 1.00 72.34 C ATOM 735 CE1 HIS A 43 27.118 3.955 2.509 1.00 15.23 C ATOM 736 NE2 HIS A 43 26.348 3.730 3.559 1.00 52.32 N ATOM 0 H HIS A 43 23.376 8.621 2.372 1.00 0.30 H new ATOM 0 HA HIS A 43 26.056 7.863 2.857 1.00 60.31 H new ATOM 0 HB2 HIS A 43 23.691 6.573 2.483 1.00 44.12 H new ATOM 0 HB3 HIS A 43 24.389 6.357 0.890 1.00 44.12 H new ATOM 0 HD2 HIS A 43 24.511 4.692 4.275 1.00 72.34 H new ATOM 0 HE1 HIS A 43 28.013 3.408 2.253 1.00 15.23 H new ATOM 0 HE2 HIS A 43 26.502 3.009 4.264 1.00 52.32 H new ATOM 744 N ILE A 44 25.289 8.310 -0.338 1.00 52.12 N ATOM 745 CA ILE A 44 25.859 8.619 -1.644 1.00 0.35 C ATOM 746 C ILE A 44 26.706 9.886 -1.587 1.00 41.03 C ATOM 747 O ILE A 44 27.837 9.912 -2.074 1.00 32.34 O ATOM 748 CB ILE A 44 24.762 8.796 -2.710 1.00 32.13 C ATOM 749 CG1 ILE A 44 23.927 10.043 -2.412 1.00 43.44 C ATOM 750 CG2 ILE A 44 23.876 7.561 -2.767 1.00 74.44 C ATOM 751 CD1 ILE A 44 22.833 10.294 -3.426 1.00 35.32 C ATOM 0 H ILE A 44 24.280 8.161 -0.343 1.00 52.12 H new ATOM 0 HA ILE A 44 26.490 7.774 -1.921 1.00 0.35 H new ATOM 0 HB ILE A 44 25.238 8.924 -3.682 1.00 32.13 H new ATOM 0 HG12 ILE A 44 23.479 9.943 -1.423 1.00 43.44 H new ATOM 0 HG13 ILE A 44 24.585 10.911 -2.377 1.00 43.44 H new ATOM 0 HG21 ILE A 44 23.105 7.701 -3.525 1.00 74.44 H new ATOM 0 HG22 ILE A 44 24.481 6.691 -3.021 1.00 74.44 H new ATOM 0 HG23 ILE A 44 23.406 7.405 -1.796 1.00 74.44 H new ATOM 0 HD11 ILE A 44 22.282 11.194 -3.152 1.00 35.32 H new ATOM 0 HD12 ILE A 44 23.275 10.427 -4.413 1.00 35.32 H new ATOM 0 HD13 ILE A 44 22.152 9.443 -3.445 1.00 35.32 H new TER 763 ILE A 44