USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 372 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 VAL N :NH3+ -163:sc= -0.102 (180deg=-0.65) USER MOD Single : A 6 LYS NZ :NH3+ -141:sc= -1.14 (180deg=-4.55!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 CYS SG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 2 TYR OH : rot -136:sc= -0.894 USER MOD Single : B 5 THR OG1 : rot 178:sc= 0.481 USER MOD Single : B 6 THR OG1 : rot 19:sc= 0.688 USER MOD Single : B 8 HIS : no HD1:sc= -0.219 X(o=-0.22,f=-0.069) USER MOD Single : B 9 ASN : amide:sc= -1.31 K(o=-1.3,f=-1.9) USER MOD Single : B 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 15 THR OG1 : rot 180:sc= 0 USER MOD Single : B 16 HIS : no HD1:sc= -3.93! C(o=-3.9!,f=-3.6!) USER MOD Single : B 22 ASN : amide:sc= -0.0536 X(o=-0.054,f=0) USER MOD Single : B 25 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 THR OG1 : rot -160:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -9.483 1.257 -18.664 1.00 3.00 N ATOM 2 CA VAL A 1 -8.891 2.567 -18.913 1.00 12.15 C ATOM 3 C VAL A 1 -7.599 2.744 -18.123 1.00 45.23 C ATOM 4 O VAL A 1 -7.624 3.077 -16.939 1.00 11.52 O ATOM 5 CB VAL A 1 -9.865 3.701 -18.544 1.00 32.21 C ATOM 6 CG1 VAL A 1 -9.256 5.056 -18.871 1.00 63.43 C ATOM 7 CG2 VAL A 1 -11.193 3.518 -19.264 1.00 71.40 C ATOM 0 H1 VAL A 1 -10.180 1.044 -19.406 1.00 3.00 H new ATOM 0 H2 VAL A 1 -8.737 0.532 -18.671 1.00 3.00 H new ATOM 0 H3 VAL A 1 -9.955 1.260 -17.737 1.00 3.00 H new ATOM 0 HA VAL A 1 -8.672 2.619 -19.979 1.00 12.15 H new ATOM 0 HB VAL A 1 -10.050 3.662 -17.471 1.00 32.21 H new ATOM 0 HG11 VAL A 1 -9.959 5.845 -18.603 1.00 63.43 H new ATOM 0 HG12 VAL A 1 -8.333 5.186 -18.306 1.00 63.43 H new ATOM 0 HG13 VAL A 1 -9.039 5.110 -19.938 1.00 63.43 H new ATOM 0 HG21 VAL A 1 -11.869 4.328 -18.992 1.00 71.40 H new ATOM 0 HG22 VAL A 1 -11.028 3.530 -20.341 1.00 71.40 H new ATOM 0 HG23 VAL A 1 -11.635 2.564 -18.976 1.00 71.40 H new ATOM 17 N ALA A 2 -6.470 2.521 -18.787 1.00 54.02 N ATOM 18 CA ALA A 2 -5.168 2.659 -18.149 1.00 23.21 C ATOM 19 C ALA A 2 -4.345 3.760 -18.812 1.00 32.44 C ATOM 20 O ALA A 2 -3.287 3.497 -19.383 1.00 21.13 O ATOM 21 CB ALA A 2 -4.416 1.337 -18.192 1.00 10.13 C ATOM 0 H ALA A 2 -6.431 2.244 -19.768 1.00 54.02 H new ATOM 0 HA ALA A 2 -5.329 2.939 -17.108 1.00 23.21 H new ATOM 0 HB1 ALA A 2 -3.445 1.455 -17.712 1.00 10.13 H new ATOM 0 HB2 ALA A 2 -4.991 0.574 -17.666 1.00 10.13 H new ATOM 0 HB3 ALA A 2 -4.273 1.033 -19.229 1.00 10.13 H new ATOM 27 N ARG A 3 -4.839 4.990 -18.732 1.00 44.44 N ATOM 28 CA ARG A 3 -4.150 6.130 -19.327 1.00 22.14 C ATOM 29 C ARG A 3 -3.807 7.172 -18.265 1.00 53.00 C ATOM 30 O ARG A 3 -3.029 8.091 -18.513 1.00 65.10 O ATOM 31 CB ARG A 3 -5.014 6.763 -20.418 1.00 54.00 C ATOM 32 CG ARG A 3 -6.122 5.852 -20.922 1.00 53.33 C ATOM 33 CD ARG A 3 -5.559 4.632 -21.634 1.00 15.41 C ATOM 34 NE ARG A 3 -5.909 4.616 -23.052 1.00 63.12 N ATOM 35 CZ ARG A 3 -5.488 3.687 -23.903 1.00 20.24 C ATOM 36 NH1 ARG A 3 -4.707 2.702 -23.480 1.00 11.34 N ATOM 37 NH2 ARG A 3 -5.848 3.741 -25.178 1.00 31.41 N ATOM 0 H ARG A 3 -5.713 5.224 -18.261 1.00 44.44 H new ATOM 0 HA ARG A 3 -3.222 5.770 -19.772 1.00 22.14 H new ATOM 0 HB2 ARG A 3 -5.457 7.681 -20.032 1.00 54.00 H new ATOM 0 HB3 ARG A 3 -4.377 7.045 -21.256 1.00 54.00 H new ATOM 0 HG2 ARG A 3 -6.741 5.532 -20.084 1.00 53.33 H new ATOM 0 HG3 ARG A 3 -6.769 6.406 -21.603 1.00 53.33 H new ATOM 0 HD2 ARG A 3 -4.474 4.619 -21.528 1.00 15.41 H new ATOM 0 HD3 ARG A 3 -5.937 3.728 -21.157 1.00 15.41 H new ATOM 0 HE ARG A 3 -6.510 5.359 -23.408 1.00 63.12 H new ATOM 0 HH11 ARG A 3 -4.429 2.657 -22.500 1.00 11.34 H new ATOM 0 HH12 ARG A 3 -4.385 1.990 -24.135 1.00 11.34 H new ATOM 0 HH21 ARG A 3 -6.449 4.497 -25.507 1.00 31.41 H new ATOM 0 HH22 ARG A 3 -5.524 3.027 -25.830 1.00 31.41 H new ATOM 51 N GLY A 4 -4.397 7.021 -17.083 1.00 2.43 N ATOM 52 CA GLY A 4 -4.142 7.956 -16.002 1.00 53.03 C ATOM 53 C GLY A 4 -2.812 7.706 -15.322 1.00 44.23 C ATOM 54 O GLY A 4 -2.334 8.541 -14.552 1.00 53.05 O ATOM 0 H GLY A 4 -5.047 6.268 -16.855 1.00 2.43 H new ATOM 0 HA2 GLY A 4 -4.161 8.973 -16.393 1.00 53.03 H new ATOM 0 HA3 GLY A 4 -4.942 7.883 -15.266 1.00 53.03 H new ATOM 58 N TRP A 5 -2.212 6.555 -15.602 1.00 20.21 N ATOM 59 CA TRP A 5 -0.928 6.198 -15.008 1.00 14.15 C ATOM 60 C TRP A 5 0.111 5.916 -16.088 1.00 54.22 C ATOM 61 O TRP A 5 1.283 5.686 -15.791 1.00 42.20 O ATOM 62 CB TRP A 5 -1.086 4.975 -14.103 1.00 22.33 C ATOM 63 CG TRP A 5 -2.509 4.691 -13.730 1.00 21.21 C ATOM 64 CD1 TRP A 5 -3.326 5.470 -12.963 1.00 11.54 C ATOM 65 CD2 TRP A 5 -3.281 3.545 -14.106 1.00 5.03 C ATOM 66 NE1 TRP A 5 -4.560 4.878 -12.839 1.00 34.10 N ATOM 67 CE2 TRP A 5 -4.558 3.697 -13.532 1.00 33.14 C ATOM 68 CE3 TRP A 5 -3.018 2.407 -14.872 1.00 72.21 C ATOM 69 CZ2 TRP A 5 -5.567 2.752 -13.702 1.00 25.11 C ATOM 70 CZ3 TRP A 5 -4.020 1.470 -15.039 1.00 33.43 C ATOM 71 CH2 TRP A 5 -5.282 1.647 -14.457 1.00 42.21 C ATOM 0 H TRP A 5 -2.593 5.853 -16.236 1.00 20.21 H new ATOM 0 HA TRP A 5 -0.583 7.042 -14.411 1.00 14.15 H new ATOM 0 HB2 TRP A 5 -0.669 4.103 -14.607 1.00 22.33 H new ATOM 0 HB3 TRP A 5 -0.503 5.127 -13.194 1.00 22.33 H new ATOM 0 HD1 TRP A 5 -3.044 6.413 -12.519 1.00 11.54 H new ATOM 0 HE1 TRP A 5 -5.349 5.257 -12.316 1.00 34.10 H new ATOM 0 HE3 TRP A 5 -2.049 2.262 -15.326 1.00 72.21 H new ATOM 0 HZ2 TRP A 5 -6.540 2.887 -13.254 1.00 25.11 H new ATOM 0 HZ3 TRP A 5 -3.827 0.586 -15.628 1.00 33.43 H new ATOM 0 HH2 TRP A 5 -6.044 0.897 -14.607 1.00 42.21 H new ATOM 82 N LYS A 6 -0.326 5.936 -17.343 1.00 63.02 N ATOM 83 CA LYS A 6 0.567 5.685 -18.467 1.00 73.33 C ATOM 84 C LYS A 6 0.866 6.976 -19.224 1.00 20.53 C ATOM 85 O LYS A 6 1.923 7.114 -19.841 1.00 1.34 O ATOM 86 CB LYS A 6 -0.052 4.656 -19.417 1.00 44.43 C ATOM 87 CG LYS A 6 0.208 3.217 -19.009 1.00 45.20 C ATOM 88 CD LYS A 6 -0.603 2.829 -17.784 1.00 42.12 C ATOM 89 CE LYS A 6 -0.750 1.319 -17.669 1.00 44.43 C ATOM 90 NZ LYS A 6 -1.449 0.739 -18.849 1.00 45.20 N ATOM 0 H LYS A 6 -1.293 6.124 -17.607 1.00 63.02 H new ATOM 0 HA LYS A 6 1.504 5.290 -18.073 1.00 73.33 H new ATOM 0 HB2 LYS A 6 -1.128 4.822 -19.467 1.00 44.43 H new ATOM 0 HB3 LYS A 6 0.342 4.817 -20.420 1.00 44.43 H new ATOM 0 HG2 LYS A 6 -0.041 2.553 -19.837 1.00 45.20 H new ATOM 0 HG3 LYS A 6 1.270 3.083 -18.801 1.00 45.20 H new ATOM 0 HD2 LYS A 6 -0.119 3.218 -16.888 1.00 42.12 H new ATOM 0 HD3 LYS A 6 -1.590 3.289 -17.839 1.00 42.12 H new ATOM 0 HE2 LYS A 6 0.236 0.864 -17.571 1.00 44.43 H new ATOM 0 HE3 LYS A 6 -1.304 1.076 -16.763 1.00 44.43 H new ATOM 0 HZ1 LYS A 6 -2.090 -0.017 -18.535 1.00 45.20 H new ATOM 0 HZ2 LYS A 6 -1.998 1.482 -19.327 1.00 45.20 H new ATOM 0 HZ3 LYS A 6 -0.748 0.347 -19.510 1.00 45.20 H new ATOM 104 N ARG A 7 -0.070 7.918 -19.171 1.00 20.32 N ATOM 105 CA ARG A 7 0.094 9.197 -19.851 1.00 51.13 C ATOM 106 C ARG A 7 0.030 10.353 -18.857 1.00 10.54 C ATOM 107 O ARG A 7 0.877 11.245 -18.871 1.00 42.53 O ATOM 108 CB ARG A 7 -0.983 9.371 -20.923 1.00 31.25 C ATOM 109 CG ARG A 7 -0.945 8.302 -22.003 1.00 40.53 C ATOM 110 CD ARG A 7 -1.711 7.058 -21.583 1.00 32.23 C ATOM 111 NE ARG A 7 -2.384 6.422 -22.713 1.00 23.45 N ATOM 112 CZ ARG A 7 -1.773 5.611 -23.569 1.00 73.12 C ATOM 113 NH1 ARG A 7 -0.484 5.338 -23.426 1.00 50.13 N ATOM 114 NH2 ARG A 7 -2.453 5.070 -24.573 1.00 52.44 N ATOM 0 H ARG A 7 -0.950 7.819 -18.664 1.00 20.32 H new ATOM 0 HA ARG A 7 1.074 9.204 -20.327 1.00 51.13 H new ATOM 0 HB2 ARG A 7 -1.963 9.360 -20.447 1.00 31.25 H new ATOM 0 HB3 ARG A 7 -0.866 10.350 -21.388 1.00 31.25 H new ATOM 0 HG2 ARG A 7 -1.371 8.699 -22.924 1.00 40.53 H new ATOM 0 HG3 ARG A 7 0.090 8.038 -22.218 1.00 40.53 H new ATOM 0 HD2 ARG A 7 -1.024 6.347 -21.123 1.00 32.23 H new ATOM 0 HD3 ARG A 7 -2.448 7.325 -20.825 1.00 32.23 H new ATOM 0 HE ARG A 7 -3.377 6.611 -22.852 1.00 23.45 H new ATOM 0 HH11 ARG A 7 0.043 5.751 -22.656 1.00 50.13 H new ATOM 0 HH12 ARG A 7 -0.018 4.715 -24.086 1.00 50.13 H new ATOM 0 HH21 ARG A 7 -3.445 5.277 -24.687 1.00 52.44 H new ATOM 0 HH22 ARG A 7 -1.983 4.447 -25.230 1.00 52.44 H new ATOM 128 N LYS A 8 -0.982 10.330 -17.996 1.00 11.55 N ATOM 129 CA LYS A 8 -1.159 11.375 -16.994 1.00 24.35 C ATOM 130 C LYS A 8 -0.381 11.048 -15.723 1.00 34.33 C ATOM 131 O LYS A 8 -0.970 10.767 -14.678 1.00 33.52 O ATOM 132 CB LYS A 8 -2.642 11.550 -16.666 1.00 11.45 C ATOM 133 CG LYS A 8 -3.323 12.633 -17.484 1.00 1.34 C ATOM 134 CD LYS A 8 -3.433 12.242 -18.947 1.00 34.33 C ATOM 135 CE LYS A 8 -3.962 13.389 -19.794 1.00 1.12 C ATOM 136 NZ LYS A 8 -3.686 13.183 -21.242 1.00 20.01 N ATOM 0 H LYS A 8 -1.693 9.599 -17.972 1.00 11.55 H new ATOM 0 HA LYS A 8 -0.772 12.307 -17.406 1.00 24.35 H new ATOM 0 HB2 LYS A 8 -3.156 10.603 -16.832 1.00 11.45 H new ATOM 0 HB3 LYS A 8 -2.746 11.787 -15.607 1.00 11.45 H new ATOM 0 HG2 LYS A 8 -4.318 12.822 -17.082 1.00 1.34 H new ATOM 0 HG3 LYS A 8 -2.762 13.563 -17.397 1.00 1.34 H new ATOM 0 HD2 LYS A 8 -2.454 11.937 -19.317 1.00 34.33 H new ATOM 0 HD3 LYS A 8 -4.094 11.381 -19.046 1.00 34.33 H new ATOM 0 HE2 LYS A 8 -5.036 13.489 -19.640 1.00 1.12 H new ATOM 0 HE3 LYS A 8 -3.505 14.323 -19.467 1.00 1.12 H new ATOM 0 HZ1 LYS A 8 -4.062 13.986 -21.785 1.00 20.01 H new ATOM 0 HZ2 LYS A 8 -2.659 13.113 -21.393 1.00 20.01 H new ATOM 0 HZ3 LYS A 8 -4.143 12.305 -21.561 1.00 20.01 H new ATOM 150 N CYS A 9 0.944 11.086 -15.820 1.00 3.21 N ATOM 151 CA CYS A 9 1.802 10.793 -14.677 1.00 3.30 C ATOM 152 C CYS A 9 1.863 11.983 -13.725 1.00 1.24 C ATOM 153 O CYS A 9 1.456 11.903 -12.565 1.00 54.04 O ATOM 154 CB CYS A 9 3.210 10.431 -15.150 1.00 21.33 C ATOM 155 SG CYS A 9 3.615 8.676 -14.987 1.00 50.32 S ATOM 0 H CYS A 9 1.447 11.316 -16.677 1.00 3.21 H new ATOM 0 HA CYS A 9 1.377 9.944 -14.142 1.00 3.30 H new ATOM 0 HB2 CYS A 9 3.317 10.722 -16.195 1.00 21.33 H new ATOM 0 HB3 CYS A 9 3.934 11.014 -14.581 1.00 21.33 H new ATOM 0 HG CYS A 9 4.825 8.468 -15.415 1.00 50.32 H new ATOM 161 N PRO A 10 2.386 13.114 -14.222 1.00 21.33 N ATOM 162 CA PRO A 10 2.515 14.342 -13.432 1.00 15.13 C ATOM 163 C PRO A 10 1.163 14.982 -13.133 1.00 51.45 C ATOM 164 O PRO A 10 1.021 15.736 -12.169 1.00 62.43 O ATOM 165 CB PRO A 10 3.352 15.255 -14.329 1.00 1.04 C ATOM 166 CG PRO A 10 3.097 14.765 -15.713 1.00 51.40 C ATOM 167 CD PRO A 10 2.892 13.280 -15.595 1.00 54.53 C ATOM 0 HA PRO A 10 2.963 14.154 -12.456 1.00 15.13 H new ATOM 0 HB2 PRO A 10 3.056 16.298 -14.218 1.00 1.04 H new ATOM 0 HB3 PRO A 10 4.411 15.195 -14.077 1.00 1.04 H new ATOM 0 HG2 PRO A 10 2.219 15.247 -16.142 1.00 51.40 H new ATOM 0 HG3 PRO A 10 3.938 14.992 -16.369 1.00 51.40 H new ATOM 0 HD2 PRO A 10 2.179 12.913 -16.333 1.00 54.53 H new ATOM 0 HD3 PRO A 10 3.822 12.732 -15.750 1.00 54.53 H new ATOM 175 N LEU A 11 0.172 14.677 -13.964 1.00 4.33 N ATOM 176 CA LEU A 11 -1.169 15.223 -13.788 1.00 2.22 C ATOM 177 C LEU A 11 -1.898 14.519 -12.648 1.00 51.20 C ATOM 178 O LEU A 11 -2.228 15.134 -11.633 1.00 22.52 O ATOM 179 CB LEU A 11 -1.971 15.087 -15.083 1.00 32.41 C ATOM 180 CG LEU A 11 -1.831 16.236 -16.083 1.00 11.45 C ATOM 181 CD1 LEU A 11 -1.246 15.734 -17.395 1.00 3.15 C ATOM 182 CD2 LEU A 11 -3.178 16.904 -16.319 1.00 24.24 C ATOM 0 H LEU A 11 0.272 14.055 -14.766 1.00 4.33 H new ATOM 0 HA LEU A 11 -1.074 16.279 -13.537 1.00 2.22 H new ATOM 0 HB2 LEU A 11 -1.671 14.163 -15.577 1.00 32.41 H new ATOM 0 HB3 LEU A 11 -3.025 14.983 -14.825 1.00 32.41 H new ATOM 0 HG LEU A 11 -1.149 16.976 -15.664 1.00 11.45 H new ATOM 0 HD11 LEU A 11 -1.154 16.565 -18.094 1.00 3.15 H new ATOM 0 HD12 LEU A 11 -0.262 15.302 -17.213 1.00 3.15 H new ATOM 0 HD13 LEU A 11 -1.903 14.974 -17.819 1.00 3.15 H new ATOM 0 HD21 LEU A 11 -3.060 17.719 -17.033 1.00 24.24 H new ATOM 0 HD22 LEU A 11 -3.882 16.173 -16.716 1.00 24.24 H new ATOM 0 HD23 LEU A 11 -3.558 17.299 -15.377 1.00 24.24 H new ATOM 194 N PHE A 12 -2.147 13.225 -12.822 1.00 52.02 N ATOM 195 CA PHE A 12 -2.836 12.436 -11.808 1.00 54.12 C ATOM 196 C PHE A 12 -2.043 12.411 -10.505 1.00 34.22 C ATOM 197 O PHE A 12 -2.580 12.098 -9.444 1.00 73.41 O ATOM 198 CB PHE A 12 -3.062 11.008 -12.309 1.00 61.11 C ATOM 199 CG PHE A 12 -4.466 10.515 -12.104 1.00 20.05 C ATOM 200 CD1 PHE A 12 -5.131 10.755 -10.913 1.00 11.40 C ATOM 201 CD2 PHE A 12 -5.120 9.810 -13.102 1.00 64.51 C ATOM 202 CE1 PHE A 12 -6.424 10.303 -10.721 1.00 44.53 C ATOM 203 CE2 PHE A 12 -6.412 9.356 -12.916 1.00 63.23 C ATOM 204 CZ PHE A 12 -7.064 9.602 -11.723 1.00 51.11 C ATOM 0 H PHE A 12 -1.882 12.701 -13.656 1.00 52.02 H new ATOM 0 HA PHE A 12 -3.802 12.903 -11.615 1.00 54.12 H new ATOM 0 HB2 PHE A 12 -2.821 10.962 -13.371 1.00 61.11 H new ATOM 0 HB3 PHE A 12 -2.372 10.338 -11.796 1.00 61.11 H new ATOM 0 HD1 PHE A 12 -4.634 11.301 -10.125 1.00 11.40 H new ATOM 0 HD2 PHE A 12 -4.614 9.613 -14.036 1.00 64.51 H new ATOM 0 HE1 PHE A 12 -6.932 10.498 -9.788 1.00 44.53 H new ATOM 0 HE2 PHE A 12 -6.911 8.810 -13.702 1.00 63.23 H new ATOM 0 HZ PHE A 12 -8.073 9.246 -11.575 1.00 51.11 H new ATOM 214 N GLY A 13 -0.758 12.743 -10.596 1.00 0.52 N ATOM 215 CA GLY A 13 0.090 12.752 -9.418 1.00 73.34 C ATOM 216 C GLY A 13 0.311 14.149 -8.873 1.00 40.14 C ATOM 217 O GLY A 13 -0.435 14.613 -8.011 1.00 64.34 O ATOM 0 H GLY A 13 -0.290 13.005 -11.463 1.00 0.52 H new ATOM 0 HA2 GLY A 13 -0.362 12.131 -8.644 1.00 73.34 H new ATOM 0 HA3 GLY A 13 1.053 12.305 -9.664 1.00 73.34 H new ATOM 221 N LYS A 14 1.341 14.822 -9.376 1.00 72.31 N ATOM 222 CA LYS A 14 1.660 16.175 -8.935 1.00 20.34 C ATOM 223 C LYS A 14 0.429 17.071 -8.997 1.00 41.33 C ATOM 224 O LYS A 14 0.133 17.803 -8.052 1.00 63.51 O ATOM 225 CB LYS A 14 2.778 16.764 -9.799 1.00 43.23 C ATOM 226 CG LYS A 14 3.990 15.857 -9.928 1.00 43.14 C ATOM 227 CD LYS A 14 5.193 16.428 -9.195 1.00 74.11 C ATOM 228 CE LYS A 14 5.950 17.424 -10.060 1.00 70.21 C ATOM 229 NZ LYS A 14 7.425 17.266 -9.926 1.00 65.24 N ATOM 0 H LYS A 14 1.969 14.452 -10.090 1.00 72.31 H new ATOM 0 HA LYS A 14 1.998 16.124 -7.900 1.00 20.34 H new ATOM 0 HB2 LYS A 14 2.385 16.974 -10.794 1.00 43.23 H new ATOM 0 HB3 LYS A 14 3.092 17.717 -9.372 1.00 43.23 H new ATOM 0 HG2 LYS A 14 3.753 14.871 -9.527 1.00 43.14 H new ATOM 0 HG3 LYS A 14 4.235 15.722 -10.982 1.00 43.14 H new ATOM 0 HD2 LYS A 14 4.864 16.917 -8.278 1.00 74.11 H new ATOM 0 HD3 LYS A 14 5.860 15.618 -8.902 1.00 74.11 H new ATOM 0 HE2 LYS A 14 5.664 17.290 -11.103 1.00 70.21 H new ATOM 0 HE3 LYS A 14 5.666 18.438 -9.779 1.00 70.21 H new ATOM 0 HZ1 LYS A 14 7.905 17.963 -10.531 1.00 65.24 H new ATOM 0 HZ2 LYS A 14 7.702 17.419 -8.935 1.00 65.24 H new ATOM 0 HZ3 LYS A 14 7.699 16.306 -10.218 1.00 65.24 H new ATOM 243 N GLY A 15 -0.289 17.010 -10.115 1.00 21.43 N ATOM 244 CA GLY A 15 -1.481 17.821 -10.278 1.00 24.14 C ATOM 245 C GLY A 15 -2.692 17.215 -9.595 1.00 24.35 C ATOM 246 O GLY A 15 -3.703 16.941 -10.238 1.00 14.03 O ATOM 0 H GLY A 15 -0.066 16.413 -10.911 1.00 21.43 H new ATOM 0 HA2 GLY A 15 -1.298 18.816 -9.872 1.00 24.14 H new ATOM 0 HA3 GLY A 15 -1.691 17.944 -11.341 1.00 24.14 H new ATOM 250 N GLY A 16 -2.588 17.003 -8.286 1.00 64.12 N ATOM 251 CA GLY A 16 -3.688 16.426 -7.538 1.00 0.42 C ATOM 252 C GLY A 16 -4.384 17.442 -6.654 1.00 43.41 C ATOM 253 O GLY A 16 -5.565 17.297 -6.339 1.00 31.13 O ATOM 0 H GLY A 16 -1.761 17.221 -7.731 1.00 64.12 H new ATOM 0 HA2 GLY A 16 -4.411 15.998 -8.233 1.00 0.42 H new ATOM 0 HA3 GLY A 16 -3.315 15.608 -6.922 1.00 0.42 H new ATOM 280 N TYR B 2 -3.030 8.789 -7.597 1.00 43.34 N ATOM 281 CA TYR B 2 -3.319 7.611 -8.405 1.00 14.34 C ATOM 282 C TYR B 2 -3.346 6.352 -7.543 1.00 64.31 C ATOM 283 O TYR B 2 -3.575 5.251 -8.041 1.00 13.44 O ATOM 284 CB TYR B 2 -2.277 7.460 -9.516 1.00 13.24 C ATOM 285 CG TYR B 2 -0.929 8.046 -9.164 1.00 53.34 C ATOM 286 CD1 TYR B 2 -0.210 7.579 -8.071 1.00 10.21 C ATOM 287 CD2 TYR B 2 -0.373 9.067 -9.926 1.00 34.25 C ATOM 288 CE1 TYR B 2 1.022 8.112 -7.745 1.00 24.02 C ATOM 289 CE2 TYR B 2 0.859 9.605 -9.608 1.00 73.43 C ATOM 290 CZ TYR B 2 1.552 9.124 -8.518 1.00 23.24 C ATOM 291 OH TYR B 2 2.780 9.658 -8.198 1.00 44.34 O ATOM 0 HA TYR B 2 -4.303 7.743 -8.855 1.00 14.34 H new ATOM 0 HB2 TYR B 2 -2.155 6.402 -9.747 1.00 13.24 H new ATOM 0 HB3 TYR B 2 -2.649 7.943 -10.420 1.00 13.24 H new ATOM 0 HD1 TYR B 2 -0.622 6.785 -7.465 1.00 10.21 H new ATOM 0 HD2 TYR B 2 -0.913 9.446 -10.781 1.00 34.25 H new ATOM 0 HE1 TYR B 2 1.567 7.739 -6.890 1.00 24.02 H new ATOM 0 HE2 TYR B 2 1.277 10.398 -10.210 1.00 73.43 H new ATOM 0 HH TYR B 2 2.740 10.635 -8.267 1.00 44.34 H new ATOM 301 N GLU B 3 -3.108 6.526 -6.247 1.00 24.21 N ATOM 302 CA GLU B 3 -3.104 5.404 -5.314 1.00 64.44 C ATOM 303 C GLU B 3 -4.527 5.005 -4.938 1.00 62.12 C ATOM 304 O GLU B 3 -4.737 4.077 -4.155 1.00 72.45 O ATOM 305 CB GLU B 3 -2.312 5.763 -4.055 1.00 13.30 C ATOM 306 CG GLU B 3 -2.879 6.952 -3.297 1.00 52.45 C ATOM 307 CD GLU B 3 -1.906 7.515 -2.281 1.00 1.14 C ATOM 308 OE1 GLU B 3 -1.915 8.745 -2.068 1.00 53.45 O ATOM 309 OE2 GLU B 3 -1.134 6.724 -1.698 1.00 43.51 O ATOM 0 H GLU B 3 -2.916 7.432 -5.819 1.00 24.21 H new ATOM 0 HA GLU B 3 -2.626 4.556 -5.805 1.00 64.44 H new ATOM 0 HB2 GLU B 3 -2.288 4.898 -3.392 1.00 13.30 H new ATOM 0 HB3 GLU B 3 -1.281 5.979 -4.334 1.00 13.30 H new ATOM 0 HG2 GLU B 3 -3.151 7.734 -4.006 1.00 52.45 H new ATOM 0 HG3 GLU B 3 -3.795 6.651 -2.789 1.00 52.45 H new ATOM 316 N ILE B 4 -5.502 5.712 -5.501 1.00 25.11 N ATOM 317 CA ILE B 4 -6.905 5.431 -5.225 1.00 2.30 C ATOM 318 C ILE B 4 -7.659 5.083 -6.504 1.00 24.41 C ATOM 319 O ILE B 4 -8.816 4.666 -6.463 1.00 52.15 O ATOM 320 CB ILE B 4 -7.596 6.628 -4.546 1.00 50.51 C ATOM 321 CG1 ILE B 4 -6.779 7.100 -3.341 1.00 53.22 C ATOM 322 CG2 ILE B 4 -9.008 6.254 -4.120 1.00 73.11 C ATOM 323 CD1 ILE B 4 -5.788 8.193 -3.675 1.00 3.32 C ATOM 0 H ILE B 4 -5.346 6.483 -6.150 1.00 25.11 H new ATOM 0 HA ILE B 4 -6.928 4.576 -4.549 1.00 2.30 H new ATOM 0 HB ILE B 4 -7.658 7.446 -5.263 1.00 50.51 H new ATOM 0 HG12 ILE B 4 -7.459 7.461 -2.570 1.00 53.22 H new ATOM 0 HG13 ILE B 4 -6.242 6.250 -2.920 1.00 53.22 H new ATOM 0 HG21 ILE B 4 -9.483 7.111 -3.642 1.00 73.11 H new ATOM 0 HG22 ILE B 4 -9.587 5.961 -4.996 1.00 73.11 H new ATOM 0 HG23 ILE B 4 -8.968 5.422 -3.417 1.00 73.11 H new ATOM 0 HD11 ILE B 4 -5.244 8.479 -2.775 1.00 3.32 H new ATOM 0 HD12 ILE B 4 -5.084 7.830 -4.424 1.00 3.32 H new ATOM 0 HD13 ILE B 4 -6.320 9.059 -4.067 1.00 3.32 H new ATOM 335 N THR B 5 -6.992 5.255 -7.641 1.00 75.50 N ATOM 336 CA THR B 5 -7.597 4.959 -8.934 1.00 34.43 C ATOM 337 C THR B 5 -6.915 3.769 -9.601 1.00 63.21 C ATOM 338 O THR B 5 -7.263 3.385 -10.718 1.00 63.14 O ATOM 339 CB THR B 5 -7.526 6.172 -9.880 1.00 23.00 C ATOM 340 OG1 THR B 5 -7.060 7.323 -9.165 1.00 74.20 O ATOM 341 CG2 THR B 5 -8.889 6.464 -10.488 1.00 63.13 C ATOM 0 H THR B 5 -6.033 5.598 -7.693 1.00 75.50 H new ATOM 0 HA THR B 5 -8.643 4.717 -8.744 1.00 34.43 H new ATOM 0 HB THR B 5 -6.830 5.938 -10.685 1.00 23.00 H new ATOM 0 HG1 THR B 5 -6.987 8.083 -9.780 1.00 74.20 H new ATOM 0 HG21 THR B 5 -8.814 7.325 -11.153 1.00 63.13 H new ATOM 0 HG22 THR B 5 -9.228 5.597 -11.054 1.00 63.13 H new ATOM 0 HG23 THR B 5 -9.603 6.680 -9.693 1.00 63.13 H new ATOM 349 N THR B 6 -5.941 3.186 -8.908 1.00 2.11 N ATOM 350 CA THR B 6 -5.209 2.040 -9.433 1.00 51.11 C ATOM 351 C THR B 6 -5.313 0.844 -8.493 1.00 54.25 C ATOM 352 O THR B 6 -5.233 -0.305 -8.926 1.00 34.50 O ATOM 353 CB THR B 6 -3.723 2.377 -9.655 1.00 23.40 C ATOM 354 OG1 THR B 6 -3.518 2.827 -10.999 1.00 11.14 O ATOM 355 CG2 THR B 6 -2.847 1.163 -9.383 1.00 61.21 C ATOM 0 H THR B 6 -5.641 3.489 -7.981 1.00 2.11 H new ATOM 0 HA THR B 6 -5.663 1.786 -10.391 1.00 51.11 H new ATOM 0 HB THR B 6 -3.445 3.170 -8.960 1.00 23.40 H new ATOM 0 HG1 THR B 6 -4.375 3.105 -11.385 1.00 11.14 H new ATOM 0 HG21 THR B 6 -1.802 1.425 -9.546 1.00 61.21 H new ATOM 0 HG22 THR B 6 -2.983 0.840 -8.351 1.00 61.21 H new ATOM 0 HG23 THR B 6 -3.128 0.353 -10.057 1.00 61.21 H new ATOM 363 N ILE B 7 -5.491 1.123 -7.207 1.00 15.31 N ATOM 364 CA ILE B 7 -5.608 0.068 -6.207 1.00 3.53 C ATOM 365 C ILE B 7 -6.746 -0.888 -6.547 1.00 4.25 C ATOM 366 O ILE B 7 -6.763 -2.034 -6.097 1.00 35.24 O ATOM 367 CB ILE B 7 -5.844 0.650 -4.800 1.00 51.13 C ATOM 368 CG1 ILE B 7 -6.924 1.734 -4.847 1.00 23.32 C ATOM 369 CG2 ILE B 7 -4.548 1.210 -4.235 1.00 24.01 C ATOM 370 CD1 ILE B 7 -7.977 1.585 -3.772 1.00 23.24 C ATOM 0 H ILE B 7 -5.557 2.069 -6.832 1.00 15.31 H new ATOM 0 HA ILE B 7 -4.665 -0.478 -6.212 1.00 3.53 H new ATOM 0 HB ILE B 7 -6.188 -0.150 -4.144 1.00 51.13 H new ATOM 0 HG12 ILE B 7 -6.451 2.711 -4.748 1.00 23.32 H new ATOM 0 HG13 ILE B 7 -7.408 1.711 -5.824 1.00 23.32 H new ATOM 0 HG21 ILE B 7 -4.731 1.618 -3.241 1.00 24.01 H new ATOM 0 HG22 ILE B 7 -3.806 0.415 -4.170 1.00 24.01 H new ATOM 0 HG23 ILE B 7 -4.178 2.000 -4.888 1.00 24.01 H new ATOM 0 HD11 ILE B 7 -8.709 2.387 -3.866 1.00 23.24 H new ATOM 0 HD12 ILE B 7 -8.477 0.623 -3.883 1.00 23.24 H new ATOM 0 HD13 ILE B 7 -7.505 1.638 -2.791 1.00 23.24 H new ATOM 382 N HIS B 8 -7.696 -0.409 -7.344 1.00 32.44 N ATOM 383 CA HIS B 8 -8.837 -1.224 -7.747 1.00 52.52 C ATOM 384 C HIS B 8 -8.896 -1.364 -9.264 1.00 53.12 C ATOM 385 O HIS B 8 -9.809 -1.987 -9.805 1.00 51.42 O ATOM 386 CB HIS B 8 -10.137 -0.607 -7.229 1.00 15.35 C ATOM 387 CG HIS B 8 -10.835 -1.452 -6.208 1.00 40.32 C ATOM 388 ND1 HIS B 8 -11.512 -0.923 -5.128 1.00 75.11 N ATOM 389 CD2 HIS B 8 -10.961 -2.797 -6.106 1.00 43.52 C ATOM 390 CE1 HIS B 8 -12.021 -1.905 -4.407 1.00 34.03 C ATOM 391 NE2 HIS B 8 -11.702 -3.052 -4.979 1.00 44.20 N ATOM 0 H HIS B 8 -7.699 0.538 -7.723 1.00 32.44 H new ATOM 0 HA HIS B 8 -8.715 -2.217 -7.313 1.00 52.52 H new ATOM 0 HB2 HIS B 8 -9.919 0.368 -6.794 1.00 15.35 H new ATOM 0 HB3 HIS B 8 -10.810 -0.438 -8.070 1.00 15.35 H new ATOM 0 HD2 HIS B 8 -10.554 -3.532 -6.785 1.00 43.52 H new ATOM 0 HE1 HIS B 8 -12.600 -1.790 -3.503 1.00 34.03 H new ATOM 0 HE2 HIS B 8 -11.964 -3.977 -4.639 1.00 44.20 H new ATOM 399 N ASN B 9 -7.916 -0.779 -9.946 1.00 74.21 N ATOM 400 CA ASN B 9 -7.858 -0.839 -11.403 1.00 41.13 C ATOM 401 C ASN B 9 -6.967 -1.987 -11.865 1.00 21.22 C ATOM 402 O ASN B 9 -7.408 -2.875 -12.594 1.00 74.41 O ATOM 403 CB ASN B 9 -7.337 0.485 -11.967 1.00 22.14 C ATOM 404 CG ASN B 9 -8.176 0.990 -13.125 1.00 11.40 C ATOM 405 OD1 ASN B 9 -8.223 0.371 -14.188 1.00 41.03 O ATOM 406 ND2 ASN B 9 -8.844 2.120 -12.923 1.00 22.30 N ATOM 0 H ASN B 9 -7.152 -0.259 -9.514 1.00 74.21 H new ATOM 0 HA ASN B 9 -8.867 -1.014 -11.776 1.00 41.13 H new ATOM 0 HB2 ASN B 9 -7.326 1.235 -11.176 1.00 22.14 H new ATOM 0 HB3 ASN B 9 -6.307 0.356 -12.298 1.00 22.14 H new ATOM 0 HD21 ASN B 9 -9.426 2.508 -13.666 1.00 22.30 H new ATOM 0 HD22 ASN B 9 -8.775 2.599 -12.025 1.00 22.30 H new ATOM 413 N LEU B 10 -5.710 -1.963 -11.435 1.00 31.11 N ATOM 414 CA LEU B 10 -4.756 -3.003 -11.804 1.00 64.54 C ATOM 415 C LEU B 10 -4.212 -3.708 -10.566 1.00 11.12 C ATOM 416 O LEU B 10 -3.408 -4.634 -10.669 1.00 25.24 O ATOM 417 CB LEU B 10 -3.601 -2.401 -12.609 1.00 52.35 C ATOM 418 CG LEU B 10 -2.425 -1.863 -11.795 1.00 61.31 C ATOM 419 CD1 LEU B 10 -1.259 -2.840 -11.831 1.00 32.02 C ATOM 420 CD2 LEU B 10 -1.995 -0.499 -12.317 1.00 23.22 C ATOM 0 H LEU B 10 -5.328 -1.235 -10.831 1.00 31.11 H new ATOM 0 HA LEU B 10 -5.277 -3.737 -12.419 1.00 64.54 H new ATOM 0 HB2 LEU B 10 -3.226 -3.162 -13.293 1.00 52.35 H new ATOM 0 HB3 LEU B 10 -3.995 -1.589 -13.221 1.00 52.35 H new ATOM 0 HG LEU B 10 -2.746 -1.750 -10.760 1.00 61.31 H new ATOM 0 HD11 LEU B 10 -0.431 -2.440 -11.246 1.00 32.02 H new ATOM 0 HD12 LEU B 10 -1.572 -3.796 -11.411 1.00 32.02 H new ATOM 0 HD13 LEU B 10 -0.938 -2.985 -12.862 1.00 32.02 H new ATOM 0 HD21 LEU B 10 -1.157 -0.131 -11.726 1.00 23.22 H new ATOM 0 HD22 LEU B 10 -1.692 -0.588 -13.360 1.00 23.22 H new ATOM 0 HD23 LEU B 10 -2.828 0.200 -12.239 1.00 23.22 H new ATOM 432 N PHE B 11 -4.660 -3.266 -9.395 1.00 73.25 N ATOM 433 CA PHE B 11 -4.221 -3.856 -8.136 1.00 40.23 C ATOM 434 C PHE B 11 -5.255 -4.846 -7.610 1.00 4.24 C ATOM 435 O PHE B 11 -5.995 -4.546 -6.672 1.00 13.32 O ATOM 436 CB PHE B 11 -3.969 -2.762 -7.097 1.00 41.35 C ATOM 437 CG PHE B 11 -2.578 -2.783 -6.529 1.00 12.01 C ATOM 438 CD1 PHE B 11 -1.480 -2.951 -7.356 1.00 71.14 C ATOM 439 CD2 PHE B 11 -2.370 -2.637 -5.167 1.00 43.14 C ATOM 440 CE1 PHE B 11 -0.199 -2.970 -6.837 1.00 34.41 C ATOM 441 CE2 PHE B 11 -1.092 -2.655 -4.642 1.00 65.05 C ATOM 442 CZ PHE B 11 -0.005 -2.824 -5.478 1.00 43.21 C ATOM 0 H PHE B 11 -5.327 -2.501 -9.292 1.00 73.25 H new ATOM 0 HA PHE B 11 -3.291 -4.394 -8.320 1.00 40.23 H new ATOM 0 HB2 PHE B 11 -4.152 -1.789 -7.554 1.00 41.35 H new ATOM 0 HB3 PHE B 11 -4.687 -2.872 -6.284 1.00 41.35 H new ATOM 0 HD1 PHE B 11 -1.626 -3.069 -8.420 1.00 71.14 H new ATOM 0 HD2 PHE B 11 -3.216 -2.508 -4.508 1.00 43.14 H new ATOM 0 HE1 PHE B 11 0.649 -3.099 -7.494 1.00 34.41 H new ATOM 0 HE2 PHE B 11 -0.943 -2.537 -3.579 1.00 65.05 H new ATOM 0 HZ PHE B 11 0.994 -2.842 -5.069 1.00 43.21 H new ATOM 452 N ARG B 12 -5.300 -6.026 -8.218 1.00 25.24 N ATOM 453 CA ARG B 12 -6.244 -7.060 -7.812 1.00 31.33 C ATOM 454 C ARG B 12 -5.511 -8.332 -7.395 1.00 53.21 C ATOM 455 O ARG B 12 -5.390 -8.631 -6.207 1.00 41.41 O ATOM 456 CB ARG B 12 -7.216 -7.369 -8.952 1.00 3.41 C ATOM 457 CG ARG B 12 -8.300 -6.317 -9.130 1.00 23.14 C ATOM 458 CD ARG B 12 -8.876 -6.345 -10.537 1.00 3.24 C ATOM 459 NE ARG B 12 -9.979 -5.400 -10.695 1.00 23.11 N ATOM 460 CZ ARG B 12 -10.502 -5.071 -11.871 1.00 24.30 C ATOM 461 NH1 ARG B 12 -10.025 -5.608 -12.986 1.00 14.50 N ATOM 462 NH2 ARG B 12 -11.504 -4.203 -11.934 1.00 3.01 N ATOM 0 H ARG B 12 -4.693 -6.290 -8.994 1.00 25.24 H new ATOM 0 HA ARG B 12 -6.806 -6.688 -6.955 1.00 31.33 H new ATOM 0 HB2 ARG B 12 -6.655 -7.461 -9.882 1.00 3.41 H new ATOM 0 HB3 ARG B 12 -7.686 -8.335 -8.766 1.00 3.41 H new ATOM 0 HG2 ARG B 12 -9.097 -6.487 -8.406 1.00 23.14 H new ATOM 0 HG3 ARG B 12 -7.888 -5.329 -8.924 1.00 23.14 H new ATOM 0 HD2 ARG B 12 -8.091 -6.109 -11.255 1.00 3.24 H new ATOM 0 HD3 ARG B 12 -9.225 -7.352 -10.766 1.00 3.24 H new ATOM 0 HE ARG B 12 -10.369 -4.969 -9.857 1.00 23.11 H new ATOM 0 HH11 ARG B 12 -9.255 -6.275 -12.942 1.00 14.50 H new ATOM 0 HH12 ARG B 12 -10.428 -5.354 -13.888 1.00 14.50 H new ATOM 0 HH21 ARG B 12 -11.873 -3.788 -11.079 1.00 3.01 H new ATOM 0 HH22 ARG B 12 -11.905 -3.951 -12.838 1.00 3.01 H new ATOM 476 N LYS B 13 -5.026 -9.079 -8.380 1.00 54.04 N ATOM 477 CA LYS B 13 -4.305 -10.319 -8.118 1.00 41.41 C ATOM 478 C LYS B 13 -2.902 -10.269 -8.715 1.00 74.31 C ATOM 479 O LYS B 13 -2.285 -11.305 -8.963 1.00 33.33 O ATOM 480 CB LYS B 13 -5.073 -11.511 -8.691 1.00 73.33 C ATOM 481 CG LYS B 13 -5.309 -12.624 -7.685 1.00 73.23 C ATOM 482 CD LYS B 13 -6.698 -12.541 -7.077 1.00 62.12 C ATOM 483 CE LYS B 13 -6.853 -11.301 -6.209 1.00 75.24 C ATOM 484 NZ LYS B 13 -8.050 -11.387 -5.327 1.00 61.12 N ATOM 0 H LYS B 13 -5.119 -8.847 -9.369 1.00 54.04 H new ATOM 0 HA LYS B 13 -4.217 -10.438 -7.038 1.00 41.41 H new ATOM 0 HB2 LYS B 13 -6.035 -11.165 -9.069 1.00 73.33 H new ATOM 0 HB3 LYS B 13 -4.522 -11.912 -9.541 1.00 73.33 H new ATOM 0 HG2 LYS B 13 -5.182 -13.590 -8.174 1.00 73.23 H new ATOM 0 HG3 LYS B 13 -4.561 -12.566 -6.894 1.00 73.23 H new ATOM 0 HD2 LYS B 13 -7.444 -12.526 -7.872 1.00 62.12 H new ATOM 0 HD3 LYS B 13 -6.888 -13.432 -6.478 1.00 62.12 H new ATOM 0 HE2 LYS B 13 -5.960 -11.172 -5.598 1.00 75.24 H new ATOM 0 HE3 LYS B 13 -6.934 -10.420 -6.846 1.00 75.24 H new ATOM 0 HZ1 LYS B 13 -8.120 -10.523 -4.752 1.00 61.12 H new ATOM 0 HZ2 LYS B 13 -8.905 -11.485 -5.911 1.00 61.12 H new ATOM 0 HZ3 LYS B 13 -7.962 -12.213 -4.702 1.00 61.12 H new ATOM 498 N LEU B 14 -2.404 -9.059 -8.944 1.00 64.12 N ATOM 499 CA LEU B 14 -1.072 -8.874 -9.511 1.00 12.43 C ATOM 500 C LEU B 14 -0.132 -8.234 -8.496 1.00 2.00 C ATOM 501 O LEU B 14 -0.384 -7.132 -8.007 1.00 40.11 O ATOM 502 CB LEU B 14 -1.148 -8.008 -10.770 1.00 12.32 C ATOM 503 CG LEU B 14 -1.445 -8.746 -12.075 1.00 34.31 C ATOM 504 CD1 LEU B 14 -2.675 -9.628 -11.923 1.00 25.43 C ATOM 505 CD2 LEU B 14 -1.635 -7.757 -13.216 1.00 3.40 C ATOM 0 H LEU B 14 -2.902 -8.191 -8.746 1.00 64.12 H new ATOM 0 HA LEU B 14 -0.677 -9.855 -9.775 1.00 12.43 H new ATOM 0 HB2 LEU B 14 -1.918 -7.251 -10.620 1.00 12.32 H new ATOM 0 HB3 LEU B 14 -0.201 -7.481 -10.882 1.00 12.32 H new ATOM 0 HG LEU B 14 -0.593 -9.384 -12.310 1.00 34.31 H new ATOM 0 HD11 LEU B 14 -2.870 -10.145 -12.862 1.00 25.43 H new ATOM 0 HD12 LEU B 14 -2.502 -10.361 -11.135 1.00 25.43 H new ATOM 0 HD13 LEU B 14 -3.535 -9.011 -11.663 1.00 25.43 H new ATOM 0 HD21 LEU B 14 -1.846 -8.300 -14.137 1.00 3.40 H new ATOM 0 HD22 LEU B 14 -2.469 -7.093 -12.987 1.00 3.40 H new ATOM 0 HD23 LEU B 14 -0.727 -7.168 -13.342 1.00 3.40 H new ATOM 517 N THR B 15 0.956 -8.931 -8.182 1.00 34.42 N ATOM 518 CA THR B 15 1.935 -8.432 -7.226 1.00 43.14 C ATOM 519 C THR B 15 2.801 -7.341 -7.845 1.00 63.24 C ATOM 520 O THR B 15 3.591 -6.695 -7.156 1.00 52.32 O ATOM 521 CB THR B 15 2.845 -9.562 -6.709 1.00 72.44 C ATOM 522 OG1 THR B 15 3.021 -9.442 -5.293 1.00 55.52 O ATOM 523 CG2 THR B 15 4.200 -9.523 -7.400 1.00 25.13 C ATOM 0 H THR B 15 1.181 -9.844 -8.577 1.00 34.42 H new ATOM 0 HA THR B 15 1.374 -8.017 -6.389 1.00 43.14 H new ATOM 0 HB THR B 15 2.367 -10.515 -6.934 1.00 72.44 H new ATOM 0 HG1 THR B 15 3.600 -10.165 -4.973 1.00 55.52 H new ATOM 0 HG21 THR B 15 4.826 -10.330 -7.019 1.00 25.13 H new ATOM 0 HG22 THR B 15 4.064 -9.645 -8.475 1.00 25.13 H new ATOM 0 HG23 THR B 15 4.682 -8.566 -7.202 1.00 25.13 H new ATOM 531 N HIS B 16 2.648 -7.139 -9.150 1.00 44.21 N ATOM 532 CA HIS B 16 3.415 -6.124 -9.862 1.00 20.40 C ATOM 533 C HIS B 16 3.556 -4.860 -9.021 1.00 63.35 C ATOM 534 O HIS B 16 2.568 -4.190 -8.719 1.00 72.43 O ATOM 535 CB HIS B 16 2.747 -5.792 -11.196 1.00 51.34 C ATOM 536 CG HIS B 16 2.413 -7.000 -12.017 1.00 41.45 C ATOM 537 ND1 HIS B 16 3.052 -8.212 -11.866 1.00 31.01 N ATOM 538 CD2 HIS B 16 1.499 -7.176 -13.000 1.00 24.44 C ATOM 539 CE1 HIS B 16 2.548 -9.082 -12.721 1.00 75.04 C ATOM 540 NE2 HIS B 16 1.603 -8.479 -13.421 1.00 72.31 N ATOM 0 H HIS B 16 2.000 -7.665 -9.736 1.00 44.21 H new ATOM 0 HA HIS B 16 4.411 -6.524 -10.053 1.00 20.40 H new ATOM 0 HB2 HIS B 16 1.833 -5.229 -11.005 1.00 51.34 H new ATOM 0 HB3 HIS B 16 3.407 -5.143 -11.772 1.00 51.34 H new ATOM 0 HD2 HIS B 16 0.816 -6.431 -13.382 1.00 24.44 H new ATOM 0 HE1 HIS B 16 2.856 -10.112 -12.830 1.00 75.04 H new ATOM 0 HE2 HIS B 16 1.042 -8.911 -14.155 1.00 72.31 H new ATOM 548 N ARG B 17 4.790 -4.540 -8.644 1.00 62.13 N ATOM 549 CA ARG B 17 5.060 -3.356 -7.837 1.00 1.42 C ATOM 550 C ARG B 17 5.003 -2.092 -8.688 1.00 44.23 C ATOM 551 O ARG B 17 5.171 -0.981 -8.182 1.00 31.14 O ATOM 552 CB ARG B 17 6.430 -3.472 -7.166 1.00 2.41 C ATOM 553 CG ARG B 17 6.604 -4.742 -6.349 1.00 53.43 C ATOM 554 CD ARG B 17 8.020 -4.870 -5.811 1.00 62.55 C ATOM 555 NE ARG B 17 8.043 -5.028 -4.360 1.00 50.21 N ATOM 556 CZ ARG B 17 9.132 -4.858 -3.619 1.00 13.10 C ATOM 557 NH1 ARG B 17 10.282 -4.526 -4.190 1.00 52.21 N ATOM 558 NH2 ARG B 17 9.072 -5.021 -2.303 1.00 40.21 N ATOM 0 H ARG B 17 5.618 -5.084 -8.885 1.00 62.13 H new ATOM 0 HA ARG B 17 4.291 -3.289 -7.068 1.00 1.42 H new ATOM 0 HB2 ARG B 17 7.204 -3.434 -7.932 1.00 2.41 H new ATOM 0 HB3 ARG B 17 6.581 -2.609 -6.517 1.00 2.41 H new ATOM 0 HG2 ARG B 17 5.897 -4.741 -5.519 1.00 53.43 H new ATOM 0 HG3 ARG B 17 6.369 -5.608 -6.967 1.00 53.43 H new ATOM 0 HD2 ARG B 17 8.508 -5.726 -6.276 1.00 62.55 H new ATOM 0 HD3 ARG B 17 8.594 -3.986 -6.088 1.00 62.55 H new ATOM 0 HE ARG B 17 7.175 -5.283 -3.889 1.00 50.21 H new ATOM 0 HH11 ARG B 17 10.332 -4.400 -5.201 1.00 52.21 H new ATOM 0 HH12 ARG B 17 11.117 -4.396 -3.618 1.00 52.21 H new ATOM 0 HH21 ARG B 17 8.189 -5.277 -1.861 1.00 40.21 H new ATOM 0 HH22 ARG B 17 9.909 -4.890 -1.734 1.00 40.21 H new ATOM 572 N LEU B 18 4.767 -2.267 -9.983 1.00 41.05 N ATOM 573 CA LEU B 18 4.689 -1.140 -10.906 1.00 15.12 C ATOM 574 C LEU B 18 3.754 -0.060 -10.370 1.00 33.03 C ATOM 575 O LEU B 18 3.882 1.114 -10.715 1.00 2.33 O ATOM 576 CB LEU B 18 4.206 -1.613 -12.279 1.00 71.15 C ATOM 577 CG LEU B 18 2.952 -2.488 -12.285 1.00 43.44 C ATOM 578 CD1 LEU B 18 1.702 -1.630 -12.169 1.00 3.33 C ATOM 579 CD2 LEU B 18 2.902 -3.338 -13.546 1.00 61.00 C ATOM 0 H LEU B 18 4.626 -3.179 -10.418 1.00 41.05 H new ATOM 0 HA LEU B 18 5.687 -0.714 -11.005 1.00 15.12 H new ATOM 0 HB2 LEU B 18 4.015 -0.736 -12.897 1.00 71.15 H new ATOM 0 HB3 LEU B 18 5.014 -2.168 -12.755 1.00 71.15 H new ATOM 0 HG LEU B 18 2.992 -3.154 -11.423 1.00 43.44 H new ATOM 0 HD11 LEU B 18 0.820 -2.270 -12.175 1.00 3.33 H new ATOM 0 HD12 LEU B 18 1.734 -1.065 -11.238 1.00 3.33 H new ATOM 0 HD13 LEU B 18 1.655 -0.940 -13.011 1.00 3.33 H new ATOM 0 HD21 LEU B 18 2.003 -3.955 -13.534 1.00 61.00 H new ATOM 0 HD22 LEU B 18 2.885 -2.689 -14.422 1.00 61.00 H new ATOM 0 HD23 LEU B 18 3.782 -3.980 -13.587 1.00 61.00 H new ATOM 591 N PHE B 19 2.814 -0.467 -9.523 1.00 53.11 N ATOM 592 CA PHE B 19 1.857 0.465 -8.937 1.00 62.24 C ATOM 593 C PHE B 19 2.570 1.688 -8.367 1.00 5.33 C ATOM 594 O PHE B 19 2.343 2.815 -8.807 1.00 74.32 O ATOM 595 CB PHE B 19 1.046 -0.225 -7.839 1.00 31.40 C ATOM 596 CG PHE B 19 0.284 0.730 -6.966 1.00 14.30 C ATOM 597 CD1 PHE B 19 0.219 0.536 -5.596 1.00 75.12 C ATOM 598 CD2 PHE B 19 -0.370 1.821 -7.517 1.00 1.41 C ATOM 599 CE1 PHE B 19 -0.482 1.413 -4.790 1.00 53.25 C ATOM 600 CE2 PHE B 19 -1.072 2.702 -6.716 1.00 32.51 C ATOM 601 CZ PHE B 19 -1.129 2.497 -5.351 1.00 43.10 C ATOM 0 H PHE B 19 2.694 -1.436 -9.227 1.00 53.11 H new ATOM 0 HA PHE B 19 1.180 0.795 -9.725 1.00 62.24 H new ATOM 0 HB2 PHE B 19 0.345 -0.922 -8.299 1.00 31.40 H new ATOM 0 HB3 PHE B 19 1.720 -0.815 -7.217 1.00 31.40 H new ATOM 0 HD1 PHE B 19 0.722 -0.311 -5.152 1.00 75.12 H new ATOM 0 HD2 PHE B 19 -0.331 1.984 -8.584 1.00 1.41 H new ATOM 0 HE1 PHE B 19 -0.524 1.251 -3.723 1.00 53.25 H new ATOM 0 HE2 PHE B 19 -1.575 3.550 -7.157 1.00 32.51 H new ATOM 0 HZ PHE B 19 -1.678 3.183 -4.723 1.00 43.10 H new ATOM 611 N ARG B 20 3.432 1.456 -7.382 1.00 44.03 N ATOM 612 CA ARG B 20 4.177 2.538 -6.748 1.00 13.21 C ATOM 613 C ARG B 20 5.618 2.570 -7.248 1.00 25.31 C ATOM 614 O ARG B 20 6.227 3.636 -7.348 1.00 23.24 O ATOM 615 CB ARG B 20 4.156 2.378 -5.227 1.00 32.23 C ATOM 616 CG ARG B 20 4.923 1.162 -4.732 1.00 35.41 C ATOM 617 CD ARG B 20 4.554 0.816 -3.298 1.00 71.13 C ATOM 618 NE ARG B 20 5.317 -0.324 -2.797 1.00 11.13 N ATOM 619 CZ ARG B 20 5.180 -0.818 -1.571 1.00 14.31 C ATOM 620 NH1 ARG B 20 4.314 -0.275 -0.726 1.00 55.34 N ATOM 621 NH2 ARG B 20 5.909 -1.857 -1.188 1.00 32.44 N ATOM 0 H ARG B 20 3.632 0.529 -7.006 1.00 44.03 H new ATOM 0 HA ARG B 20 3.697 3.480 -7.013 1.00 13.21 H new ATOM 0 HB2 ARG B 20 4.577 3.274 -4.770 1.00 32.23 H new ATOM 0 HB3 ARG B 20 3.121 2.306 -4.892 1.00 32.23 H new ATOM 0 HG2 ARG B 20 4.713 0.310 -5.379 1.00 35.41 H new ATOM 0 HG3 ARG B 20 5.994 1.355 -4.797 1.00 35.41 H new ATOM 0 HD2 ARG B 20 4.732 1.681 -2.659 1.00 71.13 H new ATOM 0 HD3 ARG B 20 3.489 0.592 -3.242 1.00 71.13 H new ATOM 0 HE ARG B 20 5.992 -0.765 -3.422 1.00 11.13 H new ATOM 0 HH11 ARG B 20 3.751 0.524 -1.016 1.00 55.34 H new ATOM 0 HH12 ARG B 20 4.211 -0.657 0.214 1.00 55.34 H new ATOM 0 HH21 ARG B 20 6.576 -2.278 -1.835 1.00 32.44 H new ATOM 0 HH22 ARG B 20 5.803 -2.235 -0.247 1.00 32.44 H new ATOM 635 N ARG B 21 6.159 1.396 -7.558 1.00 12.33 N ATOM 636 CA ARG B 21 7.528 1.290 -8.044 1.00 21.21 C ATOM 637 C ARG B 21 7.684 1.994 -9.390 1.00 14.20 C ATOM 638 O ARG B 21 8.795 2.313 -9.809 1.00 34.41 O ATOM 639 CB ARG B 21 7.934 -0.179 -8.176 1.00 4.33 C ATOM 640 CG ARG B 21 9.431 -0.411 -8.055 1.00 4.01 C ATOM 641 CD ARG B 21 9.768 -1.244 -6.828 1.00 63.04 C ATOM 642 NE ARG B 21 11.126 -0.992 -6.353 1.00 3.04 N ATOM 643 CZ ARG B 21 12.213 -1.488 -6.936 1.00 3.14 C ATOM 644 NH1 ARG B 21 12.100 -2.258 -8.010 1.00 4.42 N ATOM 645 NH2 ARG B 21 13.414 -1.214 -6.443 1.00 75.50 N ATOM 0 H ARG B 21 5.669 0.505 -7.481 1.00 12.33 H new ATOM 0 HA ARG B 21 8.181 1.777 -7.320 1.00 21.21 H new ATOM 0 HB2 ARG B 21 7.422 -0.759 -7.408 1.00 4.33 H new ATOM 0 HB3 ARG B 21 7.593 -0.556 -9.140 1.00 4.33 H new ATOM 0 HG2 ARG B 21 9.796 -0.915 -8.950 1.00 4.01 H new ATOM 0 HG3 ARG B 21 9.946 0.548 -7.998 1.00 4.01 H new ATOM 0 HD2 ARG B 21 9.058 -1.021 -6.032 1.00 63.04 H new ATOM 0 HD3 ARG B 21 9.657 -2.302 -7.066 1.00 63.04 H new ATOM 0 HE ARG B 21 11.247 -0.403 -5.529 1.00 3.04 H new ATOM 0 HH11 ARG B 21 11.178 -2.471 -8.390 1.00 4.42 H new ATOM 0 HH12 ARG B 21 12.935 -2.637 -8.456 1.00 4.42 H new ATOM 0 HH21 ARG B 21 13.503 -0.623 -5.617 1.00 75.50 H new ATOM 0 HH22 ARG B 21 14.248 -1.595 -6.890 1.00 75.50 H new ATOM 659 N ASN B 22 6.561 2.231 -10.060 1.00 21.40 N ATOM 660 CA ASN B 22 6.572 2.895 -11.359 1.00 25.24 C ATOM 661 C ASN B 22 5.737 4.171 -11.324 1.00 71.23 C ATOM 662 O ASN B 22 6.273 5.279 -11.372 1.00 3.12 O ATOM 663 CB ASN B 22 6.041 1.953 -12.442 1.00 44.52 C ATOM 664 CG ASN B 22 7.058 1.700 -13.537 1.00 22.14 C ATOM 665 OD1 ASN B 22 6.782 1.913 -14.717 1.00 21.42 O ATOM 666 ND2 ASN B 22 8.243 1.241 -13.148 1.00 74.22 N ATOM 0 H ASN B 22 5.632 1.974 -9.726 1.00 21.40 H new ATOM 0 HA ASN B 22 7.602 3.162 -11.594 1.00 25.24 H new ATOM 0 HB2 ASN B 22 5.757 1.004 -11.987 1.00 44.52 H new ATOM 0 HB3 ASN B 22 5.138 2.379 -12.880 1.00 44.52 H new ATOM 0 HD21 ASN B 22 8.968 1.051 -13.840 1.00 74.22 H new ATOM 0 HD22 ASN B 22 8.427 1.079 -12.158 1.00 74.22 H new ATOM 673 N PHE B 23 4.421 4.008 -11.240 1.00 14.02 N ATOM 674 CA PHE B 23 3.510 5.147 -11.200 1.00 33.12 C ATOM 675 C PHE B 23 3.657 5.914 -9.889 1.00 1.11 C ATOM 676 O PHE B 23 3.113 7.006 -9.732 1.00 21.14 O ATOM 677 CB PHE B 23 2.063 4.676 -11.368 1.00 62.44 C ATOM 678 CG PHE B 23 1.885 3.670 -12.470 1.00 21.24 C ATOM 679 CD1 PHE B 23 2.349 3.933 -13.748 1.00 60.03 C ATOM 680 CD2 PHE B 23 1.254 2.462 -12.226 1.00 15.24 C ATOM 681 CE1 PHE B 23 2.187 3.010 -14.764 1.00 54.13 C ATOM 682 CE2 PHE B 23 1.089 1.534 -13.237 1.00 34.43 C ATOM 683 CZ PHE B 23 1.555 1.809 -14.508 1.00 71.12 C ATOM 0 H PHE B 23 3.961 3.099 -11.198 1.00 14.02 H new ATOM 0 HA PHE B 23 3.766 5.815 -12.023 1.00 33.12 H new ATOM 0 HB2 PHE B 23 1.720 4.240 -10.430 1.00 62.44 H new ATOM 0 HB3 PHE B 23 1.429 5.540 -11.569 1.00 62.44 H new ATOM 0 HD1 PHE B 23 2.844 4.871 -13.953 1.00 60.03 H new ATOM 0 HD2 PHE B 23 0.887 2.242 -11.234 1.00 15.24 H new ATOM 0 HE1 PHE B 23 2.554 3.228 -15.756 1.00 54.13 H new ATOM 0 HE2 PHE B 23 0.596 0.595 -13.033 1.00 34.43 H new ATOM 0 HZ PHE B 23 1.425 1.086 -15.300 1.00 71.12 H new ATOM 693 N GLY B 24 4.397 5.332 -8.950 1.00 44.51 N ATOM 694 CA GLY B 24 4.602 5.975 -7.665 1.00 25.14 C ATOM 695 C GLY B 24 5.894 6.766 -7.612 1.00 22.01 C ATOM 696 O GLY B 24 5.959 7.820 -6.977 1.00 74.32 O ATOM 0 H GLY B 24 4.858 4.428 -9.056 1.00 44.51 H new ATOM 0 HA2 GLY B 24 3.764 6.640 -7.457 1.00 25.14 H new ATOM 0 HA3 GLY B 24 4.611 5.218 -6.881 1.00 25.14 H new ATOM 700 N TYR B 25 6.925 6.259 -8.278 1.00 32.30 N ATOM 701 CA TYR B 25 8.222 6.924 -8.301 1.00 23.35 C ATOM 702 C TYR B 25 8.102 8.332 -8.874 1.00 44.05 C ATOM 703 O TYR B 25 8.949 9.192 -8.625 1.00 30.30 O ATOM 704 CB TYR B 25 9.221 6.110 -9.125 1.00 70.50 C ATOM 705 CG TYR B 25 10.385 5.581 -8.316 1.00 53.43 C ATOM 706 CD1 TYR B 25 11.669 6.076 -8.504 1.00 52.35 C ATOM 707 CD2 TYR B 25 10.199 4.585 -7.365 1.00 4.11 C ATOM 708 CE1 TYR B 25 12.735 5.597 -7.768 1.00 24.04 C ATOM 709 CE2 TYR B 25 11.259 4.099 -6.624 1.00 44.24 C ATOM 710 CZ TYR B 25 12.525 4.609 -6.829 1.00 4.14 C ATOM 711 OH TYR B 25 13.583 4.127 -6.093 1.00 63.32 O ATOM 0 H TYR B 25 6.888 5.389 -8.809 1.00 32.30 H new ATOM 0 HA TYR B 25 8.582 6.998 -7.275 1.00 23.35 H new ATOM 0 HB2 TYR B 25 8.700 5.272 -9.587 1.00 70.50 H new ATOM 0 HB3 TYR B 25 9.604 6.732 -9.934 1.00 70.50 H new ATOM 0 HD1 TYR B 25 11.837 6.849 -9.239 1.00 52.35 H new ATOM 0 HD2 TYR B 25 9.209 4.184 -7.202 1.00 4.11 H new ATOM 0 HE1 TYR B 25 13.727 5.994 -7.927 1.00 24.04 H new ATOM 0 HE2 TYR B 25 11.098 3.325 -5.889 1.00 44.24 H new ATOM 0 HH TYR B 25 13.264 3.436 -5.476 1.00 63.32 H new ATOM 721 N THR B 26 7.043 8.563 -9.643 1.00 72.32 N ATOM 722 CA THR B 26 6.811 9.867 -10.253 1.00 34.22 C ATOM 723 C THR B 26 6.405 10.899 -9.207 1.00 25.33 C ATOM 724 O THR B 26 6.735 12.079 -9.325 1.00 53.43 O ATOM 725 CB THR B 26 5.717 9.793 -11.336 1.00 5.24 C ATOM 726 OG1 THR B 26 5.739 10.981 -12.135 1.00 10.20 O ATOM 727 CG2 THR B 26 4.343 9.625 -10.706 1.00 10.03 C ATOM 0 H THR B 26 6.332 7.864 -9.858 1.00 72.32 H new ATOM 0 HA THR B 26 7.750 10.172 -10.715 1.00 34.22 H new ATOM 0 HB THR B 26 5.918 8.927 -11.967 1.00 5.24 H new ATOM 0 HG1 THR B 26 4.879 11.082 -12.594 1.00 10.20 H new ATOM 0 HG21 THR B 26 3.587 9.575 -11.490 1.00 10.03 H new ATOM 0 HG22 THR B 26 4.321 8.705 -10.121 1.00 10.03 H new ATOM 0 HG23 THR B 26 4.135 10.474 -10.055 1.00 10.03 H new ATOM 735 N LEU B 27 5.690 10.447 -8.183 1.00 33.23 N ATOM 736 CA LEU B 27 5.241 11.332 -7.114 1.00 34.12 C ATOM 737 C LEU B 27 6.411 12.113 -6.524 1.00 33.34 C ATOM 738 O LEU B 27 6.245 13.236 -6.054 1.00 44.54 O ATOM 739 CB LEU B 27 4.546 10.524 -6.015 1.00 71.23 C ATOM 740 CG LEU B 27 3.250 11.118 -5.463 1.00 50.43 C ATOM 741 CD1 LEU B 27 2.408 10.040 -4.801 1.00 13.20 C ATOM 742 CD2 LEU B 27 3.554 12.239 -4.480 1.00 41.41 C ATOM 0 H LEU B 27 5.409 9.473 -8.070 1.00 33.23 H new ATOM 0 HA LEU B 27 4.532 12.043 -7.539 1.00 34.12 H new ATOM 0 HB2 LEU B 27 4.329 9.530 -6.405 1.00 71.23 H new ATOM 0 HB3 LEU B 27 5.245 10.397 -5.188 1.00 71.23 H new ATOM 0 HG LEU B 27 2.681 11.535 -6.294 1.00 50.43 H new ATOM 0 HD11 LEU B 27 1.490 10.482 -4.414 1.00 13.20 H new ATOM 0 HD12 LEU B 27 2.160 9.271 -5.533 1.00 13.20 H new ATOM 0 HD13 LEU B 27 2.969 9.593 -3.980 1.00 13.20 H new ATOM 0 HD21 LEU B 27 2.620 12.650 -4.097 1.00 41.41 H new ATOM 0 HD22 LEU B 27 4.144 11.847 -3.652 1.00 41.41 H new ATOM 0 HD23 LEU B 27 4.116 13.024 -4.986 1.00 41.41 H new