USER MOD reduce.3.24.130724 H: found=0, std=0, add=251, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 249 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 21 LYS NZ :NH3+ 134:sc= 0.304 (180deg=-0.0622) USER MOD Set 1.2: A 32 HIS : no HE2:sc= -0.976 K(o=-0.67,f=-1.5) USER MOD Set 2.1: A 10 ASN : amide:sc= 0.977 K(o=0.85,f=-1.4) USER MOD Set 2.2: A 13 ASN : amide:sc= -0.125 K(o=0.85,f=-3.2!) USER MOD Single : A 1 ASP N :NH3+ -145:sc= 0.257 (180deg=0.0114) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 175:sc=-0.00791 (180deg=-0.0969) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0.0478 USER MOD Single : A 25 ASN : amide:sc= 0.0393 K(o=0.039,f=-4.2!) USER MOD Single : A 26 HIS : no HD1:sc=-0.00151 X(o=-0.0015,f=0) USER MOD Single : A 27 ASN : amide:sc= -0.877 K(o=-0.88,f=-0.29) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -11.348 -4.344 -1.132 1.00 0.00 N ATOM 2 CA ASP A 1 -10.244 -4.657 -2.048 1.00 0.00 C ATOM 3 C ASP A 1 -8.957 -4.054 -1.524 1.00 0.00 C ATOM 4 O ASP A 1 -8.939 -2.915 -1.060 1.00 0.00 O ATOM 5 CB ASP A 1 -10.530 -4.102 -3.451 1.00 0.00 C ATOM 6 CG ASP A 1 -10.651 -2.592 -3.468 1.00 0.00 C ATOM 7 OD1 ASP A 1 -11.663 -2.077 -2.968 1.00 0.00 O ATOM 8 OD2 ASP A 1 -9.727 -1.893 -3.955 1.00 0.00 O ATOM 0 H1 ASP A 1 -12.013 -5.143 -1.104 1.00 0.00 H new ATOM 0 H2 ASP A 1 -10.970 -4.174 -0.178 1.00 0.00 H new ATOM 0 H3 ASP A 1 -11.844 -3.493 -1.465 1.00 0.00 H new ATOM 0 HA ASP A 1 -10.145 -5.741 -2.111 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -9.731 -4.406 -4.128 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -11.453 -4.541 -3.830 1.00 0.00 H new ATOM 15 N CYS A 2 -7.912 -4.828 -1.511 1.00 0.00 N ATOM 16 CA CYS A 2 -6.613 -4.328 -1.131 1.00 0.00 C ATOM 17 C CYS A 2 -5.850 -3.848 -2.369 1.00 0.00 C ATOM 18 O CYS A 2 -6.179 -4.244 -3.500 1.00 0.00 O ATOM 19 CB CYS A 2 -5.837 -5.385 -0.349 1.00 0.00 C ATOM 20 SG CYS A 2 -5.681 -7.000 -1.186 1.00 0.00 S ATOM 0 H CYS A 2 -7.929 -5.817 -1.760 1.00 0.00 H new ATOM 0 HA CYS A 2 -6.739 -3.471 -0.470 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -4.838 -5.002 -0.141 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -6.327 -5.537 0.613 1.00 0.00 H new ATOM 25 N LEU A 3 -4.879 -2.984 -2.181 1.00 0.00 N ATOM 26 CA LEU A 3 -4.080 -2.498 -3.289 1.00 0.00 C ATOM 27 C LEU A 3 -3.058 -3.548 -3.681 1.00 0.00 C ATOM 28 O LEU A 3 -2.463 -4.209 -2.810 1.00 0.00 O ATOM 29 CB LEU A 3 -3.375 -1.198 -2.927 1.00 0.00 C ATOM 30 CG LEU A 3 -4.266 -0.070 -2.440 1.00 0.00 C ATOM 31 CD1 LEU A 3 -3.427 1.129 -2.058 1.00 0.00 C ATOM 32 CD2 LEU A 3 -5.290 0.311 -3.485 1.00 0.00 C ATOM 0 H LEU A 3 -4.621 -2.601 -1.271 1.00 0.00 H new ATOM 0 HA LEU A 3 -4.743 -2.301 -4.131 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -2.637 -1.411 -2.153 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -2.827 -0.849 -3.802 1.00 0.00 H new ATOM 0 HG LEU A 3 -4.805 -0.420 -1.559 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -4.077 1.932 -1.710 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -2.736 0.851 -1.262 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -2.862 1.469 -2.926 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -5.913 1.121 -3.106 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -4.781 0.638 -4.391 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -5.916 -0.552 -3.712 1.00 0.00 H new ATOM 44 N LYS A 4 -2.848 -3.681 -4.967 1.00 0.00 N ATOM 45 CA LYS A 4 -1.977 -4.698 -5.525 1.00 0.00 C ATOM 46 C LYS A 4 -0.545 -4.179 -5.638 1.00 0.00 C ATOM 47 O LYS A 4 -0.268 -3.025 -5.312 1.00 0.00 O ATOM 48 CB LYS A 4 -2.489 -5.102 -6.907 1.00 0.00 C ATOM 49 CG LYS A 4 -3.917 -5.637 -6.926 1.00 0.00 C ATOM 50 CD LYS A 4 -4.335 -5.973 -8.343 1.00 0.00 C ATOM 51 CE LYS A 4 -5.768 -6.466 -8.422 1.00 0.00 C ATOM 52 NZ LYS A 4 -6.167 -6.744 -9.822 1.00 0.00 N ATOM 0 H LYS A 4 -3.281 -3.081 -5.669 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.979 -5.564 -4.863 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -2.431 -4.237 -7.568 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -1.825 -5.863 -7.317 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -3.988 -6.525 -6.299 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -4.596 -4.895 -6.506 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -4.222 -5.089 -8.971 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -3.668 -6.736 -8.744 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -5.877 -7.371 -7.824 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -6.436 -5.719 -7.993 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -7.151 -7.079 -9.842 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -6.086 -5.874 -10.385 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -5.544 -7.475 -10.222 1.00 0.00 H new ATOM 66 N PHE A 5 0.353 -5.025 -6.108 1.00 0.00 N ATOM 67 CA PHE A 5 1.758 -4.672 -6.244 1.00 0.00 C ATOM 68 C PHE A 5 1.937 -3.568 -7.281 1.00 0.00 C ATOM 69 O PHE A 5 1.480 -3.688 -8.423 1.00 0.00 O ATOM 70 CB PHE A 5 2.580 -5.912 -6.621 1.00 0.00 C ATOM 71 CG PHE A 5 4.058 -5.669 -6.755 1.00 0.00 C ATOM 72 CD1 PHE A 5 4.843 -5.500 -5.632 1.00 0.00 C ATOM 73 CD2 PHE A 5 4.661 -5.608 -8.003 1.00 0.00 C ATOM 74 CE1 PHE A 5 6.196 -5.278 -5.744 1.00 0.00 C ATOM 75 CE2 PHE A 5 6.018 -5.388 -8.122 1.00 0.00 C ATOM 76 CZ PHE A 5 6.786 -5.223 -6.989 1.00 0.00 C ATOM 0 H PHE A 5 0.132 -5.975 -6.406 1.00 0.00 H new ATOM 0 HA PHE A 5 2.118 -4.296 -5.286 1.00 0.00 H new ATOM 0 HB2 PHE A 5 2.419 -6.681 -5.866 1.00 0.00 H new ATOM 0 HB3 PHE A 5 2.204 -6.308 -7.564 1.00 0.00 H new ATOM 0 HD1 PHE A 5 4.389 -5.543 -4.653 1.00 0.00 H new ATOM 0 HD2 PHE A 5 4.061 -5.734 -8.892 1.00 0.00 H new ATOM 0 HE1 PHE A 5 6.797 -5.147 -4.856 1.00 0.00 H new ATOM 0 HE2 PHE A 5 6.477 -5.345 -9.099 1.00 0.00 H new ATOM 0 HZ PHE A 5 7.849 -5.051 -7.077 1.00 0.00 H new ATOM 86 N GLY A 6 2.576 -2.504 -6.879 1.00 0.00 N ATOM 87 CA GLY A 6 2.799 -1.397 -7.765 1.00 0.00 C ATOM 88 C GLY A 6 1.641 -0.425 -7.785 1.00 0.00 C ATOM 89 O GLY A 6 1.626 0.505 -8.590 1.00 0.00 O ATOM 0 H GLY A 6 2.953 -2.381 -5.939 1.00 0.00 H new ATOM 0 HA2 GLY A 6 3.705 -0.871 -7.462 1.00 0.00 H new ATOM 0 HA3 GLY A 6 2.970 -1.773 -8.774 1.00 0.00 H new ATOM 93 N TRP A 7 0.669 -0.628 -6.915 1.00 0.00 N ATOM 94 CA TRP A 7 -0.463 0.280 -6.857 1.00 0.00 C ATOM 95 C TRP A 7 -0.148 1.437 -5.961 1.00 0.00 C ATOM 96 O TRP A 7 0.529 1.274 -4.946 1.00 0.00 O ATOM 97 CB TRP A 7 -1.744 -0.426 -6.416 1.00 0.00 C ATOM 98 CG TRP A 7 -2.406 -1.228 -7.501 1.00 0.00 C ATOM 99 CD1 TRP A 7 -1.804 -1.900 -8.530 1.00 0.00 C ATOM 100 CD2 TRP A 7 -3.809 -1.449 -7.648 1.00 0.00 C ATOM 101 NE1 TRP A 7 -2.755 -2.509 -9.310 1.00 0.00 N ATOM 102 CE2 TRP A 7 -3.994 -2.246 -8.789 1.00 0.00 C ATOM 103 CE3 TRP A 7 -4.928 -1.043 -6.924 1.00 0.00 C ATOM 104 CZ2 TRP A 7 -5.255 -2.644 -9.222 1.00 0.00 C ATOM 105 CZ3 TRP A 7 -6.174 -1.437 -7.350 1.00 0.00 C ATOM 106 CH2 TRP A 7 -6.331 -2.231 -8.490 1.00 0.00 C ATOM 0 H TRP A 7 0.639 -1.400 -6.249 1.00 0.00 H new ATOM 0 HA TRP A 7 -0.643 0.654 -7.865 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -1.513 -1.086 -5.580 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -2.449 0.319 -6.048 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -0.739 -1.944 -8.703 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -2.569 -3.067 -10.143 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -4.818 -0.429 -6.042 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -5.378 -3.256 -10.103 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -7.047 -1.128 -6.794 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -7.324 -2.524 -8.798 1.00 0.00 H new ATOM 117 N LYS A 8 -0.611 2.600 -6.342 1.00 0.00 N ATOM 118 CA LYS A 8 -0.340 3.805 -5.603 1.00 0.00 C ATOM 119 C LYS A 8 -1.191 3.859 -4.360 1.00 0.00 C ATOM 120 O LYS A 8 -2.431 3.756 -4.422 1.00 0.00 O ATOM 121 CB LYS A 8 -0.560 5.042 -6.478 1.00 0.00 C ATOM 122 CG LYS A 8 0.342 5.094 -7.704 1.00 0.00 C ATOM 123 CD LYS A 8 1.810 5.237 -7.319 1.00 0.00 C ATOM 124 CE LYS A 8 2.725 5.131 -8.529 1.00 0.00 C ATOM 125 NZ LYS A 8 2.423 6.136 -9.564 1.00 0.00 N ATOM 0 H LYS A 8 -1.186 2.738 -7.173 1.00 0.00 H new ATOM 0 HA LYS A 8 0.707 3.797 -5.299 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.600 5.066 -6.802 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.393 5.936 -5.877 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.207 4.187 -8.294 1.00 0.00 H new ATOM 0 HG3 LYS A 8 0.048 5.932 -8.336 1.00 0.00 H new ATOM 0 HD2 LYS A 8 1.965 6.198 -6.829 1.00 0.00 H new ATOM 0 HD3 LYS A 8 2.073 4.465 -6.596 1.00 0.00 H new ATOM 0 HE2 LYS A 8 3.760 5.247 -8.207 1.00 0.00 H new ATOM 0 HE3 LYS A 8 2.635 4.134 -8.960 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 3.128 6.073 -10.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 1.475 5.959 -9.954 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 2.452 7.087 -9.144 1.00 0.00 H new ATOM 139 N CYS A 9 -0.538 3.990 -3.256 1.00 0.00 N ATOM 140 CA CYS A 9 -1.185 4.032 -1.989 1.00 0.00 C ATOM 141 C CYS A 9 -1.220 5.462 -1.477 1.00 0.00 C ATOM 142 O CYS A 9 -0.770 6.394 -2.164 1.00 0.00 O ATOM 143 CB CYS A 9 -0.456 3.100 -1.017 1.00 0.00 C ATOM 144 SG CYS A 9 1.334 3.419 -0.879 1.00 0.00 S ATOM 0 H CYS A 9 0.478 4.072 -3.208 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.215 3.688 -2.082 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.908 3.197 -0.030 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.607 2.069 -1.337 1.00 0.00 H new ATOM 149 N ASN A 10 -1.759 5.654 -0.312 1.00 0.00 N ATOM 150 CA ASN A 10 -1.823 6.963 0.283 1.00 0.00 C ATOM 151 C ASN A 10 -0.685 7.115 1.237 1.00 0.00 C ATOM 152 O ASN A 10 -0.412 6.199 2.006 1.00 0.00 O ATOM 153 CB ASN A 10 -3.112 7.142 1.080 1.00 0.00 C ATOM 154 CG ASN A 10 -4.370 7.195 0.258 1.00 0.00 C ATOM 155 OD1 ASN A 10 -4.383 7.672 -0.881 1.00 0.00 O ATOM 156 ND2 ASN A 10 -5.433 6.707 0.823 1.00 0.00 N ATOM 0 H ASN A 10 -2.168 4.912 0.256 1.00 0.00 H new ATOM 0 HA ASN A 10 -1.782 7.702 -0.517 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -3.197 6.322 1.793 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -3.037 8.062 1.660 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -6.322 6.708 0.324 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -5.378 6.322 1.766 1.00 0.00 H new ATOM 163 N PRO A 11 -0.001 8.265 1.240 1.00 0.00 N ATOM 164 CA PRO A 11 1.058 8.538 2.218 1.00 0.00 C ATOM 165 C PRO A 11 0.479 8.586 3.646 1.00 0.00 C ATOM 166 O PRO A 11 1.202 8.480 4.645 1.00 0.00 O ATOM 167 CB PRO A 11 1.595 9.918 1.801 1.00 0.00 C ATOM 168 CG PRO A 11 0.526 10.518 0.953 1.00 0.00 C ATOM 169 CD PRO A 11 -0.161 9.372 0.275 1.00 0.00 C ATOM 0 HA PRO A 11 1.832 7.771 2.230 1.00 0.00 H new ATOM 0 HB2 PRO A 11 1.801 10.540 2.673 1.00 0.00 H new ATOM 0 HB3 PRO A 11 2.530 9.825 1.248 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -0.177 11.090 1.559 1.00 0.00 H new ATOM 0 HG3 PRO A 11 0.950 11.206 0.221 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -1.212 9.589 0.082 1.00 0.00 H new ATOM 0 HD3 PRO A 11 0.298 9.138 -0.686 1.00 0.00 H new ATOM 177 N ARG A 12 -0.835 8.734 3.713 1.00 0.00 N ATOM 178 CA ARG A 12 -1.567 8.760 4.949 1.00 0.00 C ATOM 179 C ARG A 12 -1.818 7.372 5.527 1.00 0.00 C ATOM 180 O ARG A 12 -1.790 7.196 6.754 1.00 0.00 O ATOM 181 CB ARG A 12 -2.881 9.460 4.752 1.00 0.00 C ATOM 182 CG ARG A 12 -2.739 10.948 4.590 1.00 0.00 C ATOM 183 CD ARG A 12 -4.066 11.569 4.307 1.00 0.00 C ATOM 184 NE ARG A 12 -5.055 11.268 5.353 1.00 0.00 N ATOM 185 CZ ARG A 12 -6.361 11.012 5.134 1.00 0.00 C ATOM 186 NH1 ARG A 12 -6.849 10.993 3.893 1.00 0.00 N ATOM 187 NH2 ARG A 12 -7.160 10.736 6.157 1.00 0.00 N ATOM 0 H ARG A 12 -1.425 8.841 2.888 1.00 0.00 H new ATOM 0 HA ARG A 12 -0.947 9.301 5.665 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.375 9.050 3.871 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -3.527 9.254 5.605 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -2.314 11.380 5.496 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -2.047 11.167 3.777 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -3.949 12.649 4.221 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -4.435 11.211 3.346 1.00 0.00 H new ATOM 0 HE ARG A 12 -4.728 11.252 6.319 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -6.233 11.173 3.100 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -7.838 10.798 3.737 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -6.786 10.718 7.106 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -8.148 10.542 5.994 1.00 0.00 H new ATOM 201 N ASN A 13 -2.055 6.379 4.664 1.00 0.00 N ATOM 202 CA ASN A 13 -2.404 5.060 5.129 1.00 0.00 C ATOM 203 C ASN A 13 -2.084 3.964 4.111 1.00 0.00 C ATOM 204 O ASN A 13 -2.314 4.112 2.901 1.00 0.00 O ATOM 205 CB ASN A 13 -3.889 4.982 5.541 1.00 0.00 C ATOM 206 CG ASN A 13 -4.911 5.136 4.402 1.00 0.00 C ATOM 207 OD1 ASN A 13 -4.684 5.816 3.406 1.00 0.00 O ATOM 208 ND2 ASN A 13 -6.052 4.515 4.561 1.00 0.00 N ATOM 0 H ASN A 13 -2.009 6.476 3.650 1.00 0.00 H new ATOM 0 HA ASN A 13 -1.782 4.880 6.006 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -4.061 4.023 6.030 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -4.081 5.757 6.283 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -6.777 4.590 3.848 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -6.216 3.956 5.398 1.00 0.00 H new ATOM 215 N ASP A 14 -1.521 2.887 4.621 1.00 0.00 N ATOM 216 CA ASP A 14 -1.223 1.679 3.844 1.00 0.00 C ATOM 217 C ASP A 14 -2.528 0.960 3.552 1.00 0.00 C ATOM 218 O ASP A 14 -3.318 0.710 4.470 1.00 0.00 O ATOM 219 CB ASP A 14 -0.325 0.732 4.669 1.00 0.00 C ATOM 220 CG ASP A 14 0.166 -0.508 3.914 1.00 0.00 C ATOM 221 OD1 ASP A 14 -0.653 -1.267 3.355 1.00 0.00 O ATOM 222 OD2 ASP A 14 1.398 -0.770 3.926 1.00 0.00 O ATOM 0 H ASP A 14 -1.250 2.816 5.602 1.00 0.00 H new ATOM 0 HA ASP A 14 -0.714 1.958 2.921 1.00 0.00 H new ATOM 0 HB2 ASP A 14 0.541 1.292 5.022 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -0.877 0.408 5.551 1.00 0.00 H new ATOM 227 N LYS A 15 -2.767 0.648 2.302 1.00 0.00 N ATOM 228 CA LYS A 15 -3.967 -0.075 1.907 1.00 0.00 C ATOM 229 C LYS A 15 -3.605 -1.256 1.030 1.00 0.00 C ATOM 230 O LYS A 15 -4.443 -1.806 0.307 1.00 0.00 O ATOM 231 CB LYS A 15 -4.967 0.852 1.195 1.00 0.00 C ATOM 232 CG LYS A 15 -5.608 1.909 2.097 1.00 0.00 C ATOM 233 CD LYS A 15 -6.325 1.272 3.292 1.00 0.00 C ATOM 234 CE LYS A 15 -7.429 0.325 2.855 1.00 0.00 C ATOM 235 NZ LYS A 15 -8.010 -0.415 3.987 1.00 0.00 N ATOM 0 H LYS A 15 -2.144 0.883 1.529 1.00 0.00 H new ATOM 0 HA LYS A 15 -4.451 -0.449 2.809 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -4.455 1.355 0.374 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -5.756 0.243 0.753 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -4.841 2.595 2.456 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -6.318 2.499 1.518 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -5.602 0.729 3.901 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -6.748 2.056 3.921 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -8.213 0.892 2.353 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -7.031 -0.382 2.127 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -8.759 -1.048 3.640 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -7.269 -0.977 4.451 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -8.414 0.257 4.670 1.00 0.00 H new ATOM 249 N CYS A 16 -2.385 -1.689 1.151 1.00 0.00 N ATOM 250 CA CYS A 16 -1.875 -2.771 0.342 1.00 0.00 C ATOM 251 C CYS A 16 -2.338 -4.115 0.914 1.00 0.00 C ATOM 252 O CYS A 16 -2.772 -4.189 2.077 1.00 0.00 O ATOM 253 CB CYS A 16 -0.352 -2.694 0.309 1.00 0.00 C ATOM 254 SG CYS A 16 0.297 -1.048 -0.156 1.00 0.00 S ATOM 0 H CYS A 16 -1.710 -1.306 1.812 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.258 -2.685 -0.675 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.037 -2.963 1.291 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.024 -3.435 -0.397 1.00 0.00 H new ATOM 259 N CYS A 17 -2.295 -5.157 0.102 1.00 0.00 N ATOM 260 CA CYS A 17 -2.674 -6.503 0.541 1.00 0.00 C ATOM 261 C CYS A 17 -1.704 -7.026 1.609 1.00 0.00 C ATOM 262 O CYS A 17 -0.635 -6.433 1.844 1.00 0.00 O ATOM 263 CB CYS A 17 -2.704 -7.461 -0.660 1.00 0.00 C ATOM 264 SG CYS A 17 -3.831 -6.956 -2.013 1.00 0.00 S ATOM 0 H CYS A 17 -2.000 -5.103 -0.873 1.00 0.00 H new ATOM 0 HA CYS A 17 -3.670 -6.451 0.981 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.694 -7.551 -1.061 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.998 -8.451 -0.311 1.00 0.00 H new ATOM 269 N SER A 18 -2.074 -8.094 2.270 1.00 0.00 N ATOM 270 CA SER A 18 -1.231 -8.699 3.265 1.00 0.00 C ATOM 271 C SER A 18 -0.006 -9.314 2.580 1.00 0.00 C ATOM 272 O SER A 18 -0.129 -10.019 1.562 1.00 0.00 O ATOM 273 CB SER A 18 -2.032 -9.741 4.025 1.00 0.00 C ATOM 274 OG SER A 18 -3.231 -9.156 4.537 1.00 0.00 O ATOM 0 H SER A 18 -2.967 -8.567 2.132 1.00 0.00 H new ATOM 0 HA SER A 18 -0.879 -7.954 3.979 1.00 0.00 H new ATOM 0 HB2 SER A 18 -2.276 -10.575 3.367 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.436 -10.145 4.843 1.00 0.00 H new ATOM 0 HG SER A 18 -3.744 -9.834 5.025 1.00 0.00 H new ATOM 280 N GLY A 19 1.158 -9.004 3.088 1.00 0.00 N ATOM 281 CA GLY A 19 2.383 -9.457 2.469 1.00 0.00 C ATOM 282 C GLY A 19 2.896 -8.416 1.496 1.00 0.00 C ATOM 283 O GLY A 19 3.834 -8.654 0.725 1.00 0.00 O ATOM 0 H GLY A 19 1.287 -8.440 3.928 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.135 -9.651 3.234 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.209 -10.398 1.947 1.00 0.00 H new ATOM 287 N LEU A 20 2.285 -7.260 1.535 1.00 0.00 N ATOM 288 CA LEU A 20 2.627 -6.163 0.682 1.00 0.00 C ATOM 289 C LEU A 20 2.696 -4.922 1.597 1.00 0.00 C ATOM 290 O LEU A 20 2.013 -4.895 2.629 1.00 0.00 O ATOM 291 CB LEU A 20 1.500 -6.022 -0.346 1.00 0.00 C ATOM 292 CG LEU A 20 1.862 -5.495 -1.715 1.00 0.00 C ATOM 293 CD1 LEU A 20 2.754 -6.497 -2.408 1.00 0.00 C ATOM 294 CD2 LEU A 20 0.619 -5.275 -2.532 1.00 0.00 C ATOM 0 H LEU A 20 1.519 -7.056 2.177 1.00 0.00 H new ATOM 0 HA LEU A 20 3.572 -6.295 0.156 1.00 0.00 H new ATOM 0 HB2 LEU A 20 1.038 -7.001 -0.474 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.740 -5.364 0.077 1.00 0.00 H new ATOM 0 HG LEU A 20 2.384 -4.544 -1.609 1.00 0.00 H new ATOM 0 HD11 LEU A 20 3.020 -6.124 -3.397 1.00 0.00 H new ATOM 0 HD12 LEU A 20 3.660 -6.645 -1.820 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.227 -7.446 -2.508 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.893 -4.895 -3.516 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.085 -6.219 -2.643 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -0.023 -4.551 -2.030 1.00 0.00 H new ATOM 306 N LYS A 21 3.505 -3.937 1.271 1.00 0.00 N ATOM 307 CA LYS A 21 3.649 -2.764 2.138 1.00 0.00 C ATOM 308 C LYS A 21 3.752 -1.462 1.353 1.00 0.00 C ATOM 309 O LYS A 21 4.415 -1.387 0.311 1.00 0.00 O ATOM 310 CB LYS A 21 4.880 -2.894 3.053 1.00 0.00 C ATOM 311 CG LYS A 21 5.077 -1.708 4.010 1.00 0.00 C ATOM 312 CD LYS A 21 6.395 -1.768 4.773 1.00 0.00 C ATOM 313 CE LYS A 21 6.447 -2.921 5.760 1.00 0.00 C ATOM 314 NZ LYS A 21 5.500 -2.756 6.884 1.00 0.00 N ATOM 0 H LYS A 21 4.072 -3.914 0.423 1.00 0.00 H new ATOM 0 HA LYS A 21 2.742 -2.728 2.742 1.00 0.00 H new ATOM 0 HB2 LYS A 21 4.789 -3.809 3.639 1.00 0.00 H new ATOM 0 HB3 LYS A 21 5.771 -2.999 2.433 1.00 0.00 H new ATOM 0 HG2 LYS A 21 5.035 -0.779 3.441 1.00 0.00 H new ATOM 0 HG3 LYS A 21 4.252 -1.683 4.722 1.00 0.00 H new ATOM 0 HD2 LYS A 21 7.217 -1.865 4.064 1.00 0.00 H new ATOM 0 HD3 LYS A 21 6.544 -0.830 5.308 1.00 0.00 H new ATOM 0 HE2 LYS A 21 6.225 -3.851 5.237 1.00 0.00 H new ATOM 0 HE3 LYS A 21 7.459 -3.011 6.154 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 4.989 -3.648 7.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 6.024 -2.500 7.745 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 4.819 -2.003 6.657 1.00 0.00 H new ATOM 328 N CYS A 22 3.113 -0.466 1.882 1.00 0.00 N ATOM 329 CA CYS A 22 3.161 0.889 1.396 1.00 0.00 C ATOM 330 C CYS A 22 4.109 1.669 2.287 1.00 0.00 C ATOM 331 O CYS A 22 3.775 2.000 3.433 1.00 0.00 O ATOM 332 CB CYS A 22 1.761 1.516 1.449 1.00 0.00 C ATOM 333 SG CYS A 22 1.695 3.306 1.106 1.00 0.00 S ATOM 0 H CYS A 22 2.515 -0.574 2.701 1.00 0.00 H new ATOM 0 HA CYS A 22 3.506 0.908 0.362 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.123 1.001 0.730 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.338 1.336 2.437 1.00 0.00 H new ATOM 338 N GLY A 23 5.292 1.898 1.806 1.00 0.00 N ATOM 339 CA GLY A 23 6.275 2.607 2.572 1.00 0.00 C ATOM 340 C GLY A 23 6.387 4.047 2.146 1.00 0.00 C ATOM 341 O GLY A 23 5.577 4.531 1.360 1.00 0.00 O ATOM 0 H GLY A 23 5.603 1.603 0.881 1.00 0.00 H new ATOM 0 HA2 GLY A 23 6.014 2.560 3.629 1.00 0.00 H new ATOM 0 HA3 GLY A 23 7.243 2.119 2.461 1.00 0.00 H new ATOM 345 N SER A 24 7.376 4.727 2.654 1.00 0.00 N ATOM 346 CA SER A 24 7.608 6.111 2.334 1.00 0.00 C ATOM 347 C SER A 24 8.634 6.237 1.216 1.00 0.00 C ATOM 348 O SER A 24 8.746 7.284 0.561 1.00 0.00 O ATOM 349 CB SER A 24 8.091 6.803 3.589 1.00 0.00 C ATOM 350 OG SER A 24 9.086 6.006 4.218 1.00 0.00 O ATOM 0 H SER A 24 8.052 4.334 3.309 1.00 0.00 H new ATOM 0 HA SER A 24 6.688 6.577 1.982 1.00 0.00 H new ATOM 0 HB2 SER A 24 8.498 7.784 3.342 1.00 0.00 H new ATOM 0 HB3 SER A 24 7.256 6.966 4.271 1.00 0.00 H new ATOM 0 HG SER A 24 9.400 6.456 5.030 1.00 0.00 H new ATOM 356 N ASN A 25 9.372 5.161 1.001 1.00 0.00 N ATOM 357 CA ASN A 25 10.408 5.099 -0.025 1.00 0.00 C ATOM 358 C ASN A 25 9.798 5.164 -1.410 1.00 0.00 C ATOM 359 O ASN A 25 10.351 5.770 -2.312 1.00 0.00 O ATOM 360 CB ASN A 25 11.288 3.833 0.129 1.00 0.00 C ATOM 361 CG ASN A 25 10.524 2.503 0.066 1.00 0.00 C ATOM 362 OD1 ASN A 25 9.360 2.404 0.466 1.00 0.00 O ATOM 363 ND2 ASN A 25 11.172 1.481 -0.429 1.00 0.00 N ATOM 0 H ASN A 25 9.271 4.298 1.535 1.00 0.00 H new ATOM 0 HA ASN A 25 11.054 5.967 0.108 1.00 0.00 H new ATOM 0 HB2 ASN A 25 12.046 3.837 -0.655 1.00 0.00 H new ATOM 0 HB3 ASN A 25 11.815 3.888 1.082 1.00 0.00 H new ATOM 0 HD21 ASN A 25 10.716 0.571 -0.493 1.00 0.00 H new ATOM 0 HD22 ASN A 25 12.133 1.594 -0.751 1.00 0.00 H new ATOM 370 N HIS A 26 8.663 4.538 -1.559 1.00 0.00 N ATOM 371 CA HIS A 26 7.900 4.564 -2.782 1.00 0.00 C ATOM 372 C HIS A 26 6.462 4.630 -2.418 1.00 0.00 C ATOM 373 O HIS A 26 6.044 3.979 -1.466 1.00 0.00 O ATOM 374 CB HIS A 26 8.184 3.340 -3.686 1.00 0.00 C ATOM 375 CG HIS A 26 9.520 3.391 -4.344 1.00 0.00 C ATOM 376 ND1 HIS A 26 10.653 2.753 -3.885 1.00 0.00 N ATOM 377 CD2 HIS A 26 9.886 4.052 -5.445 1.00 0.00 C ATOM 378 CE1 HIS A 26 11.653 3.055 -4.717 1.00 0.00 C ATOM 379 NE2 HIS A 26 11.238 3.848 -5.691 1.00 0.00 N ATOM 0 H HIS A 26 8.232 3.983 -0.820 1.00 0.00 H new ATOM 0 HA HIS A 26 8.192 5.438 -3.364 1.00 0.00 H new ATOM 0 HB2 HIS A 26 8.116 2.431 -3.088 1.00 0.00 H new ATOM 0 HB3 HIS A 26 7.411 3.276 -4.452 1.00 0.00 H new ATOM 0 HD2 HIS A 26 9.229 4.655 -6.054 1.00 0.00 H new ATOM 0 HE1 HIS A 26 12.667 2.699 -4.609 1.00 0.00 H new ATOM 0 HE2 HIS A 26 11.792 4.228 -6.458 1.00 0.00 H new ATOM 387 N ASN A 27 5.701 5.386 -3.164 1.00 0.00 N ATOM 388 CA ASN A 27 4.283 5.599 -2.867 1.00 0.00 C ATOM 389 C ASN A 27 3.437 4.493 -3.512 1.00 0.00 C ATOM 390 O ASN A 27 2.237 4.632 -3.756 1.00 0.00 O ATOM 391 CB ASN A 27 3.845 6.998 -3.356 1.00 0.00 C ATOM 392 CG ASN A 27 2.428 7.401 -2.930 1.00 0.00 C ATOM 393 OD1 ASN A 27 1.722 8.089 -3.666 1.00 0.00 O ATOM 394 ND2 ASN A 27 2.023 7.031 -1.740 1.00 0.00 N ATOM 0 H ASN A 27 6.032 5.876 -3.995 1.00 0.00 H new ATOM 0 HA ASN A 27 4.130 5.554 -1.789 1.00 0.00 H new ATOM 0 HB2 ASN A 27 4.550 7.739 -2.978 1.00 0.00 H new ATOM 0 HB3 ASN A 27 3.906 7.025 -4.444 1.00 0.00 H new ATOM 0 HD21 ASN A 27 1.102 7.314 -1.404 1.00 0.00 H new ATOM 0 HD22 ASN A 27 2.628 6.460 -1.150 1.00 0.00 H new ATOM 401 N TRP A 28 4.057 3.387 -3.756 1.00 0.00 N ATOM 402 CA TRP A 28 3.373 2.269 -4.295 1.00 0.00 C ATOM 403 C TRP A 28 3.533 1.073 -3.397 1.00 0.00 C ATOM 404 O TRP A 28 4.442 1.021 -2.558 1.00 0.00 O ATOM 405 CB TRP A 28 3.774 1.958 -5.754 1.00 0.00 C ATOM 406 CG TRP A 28 5.209 1.576 -6.008 1.00 0.00 C ATOM 407 CD1 TRP A 28 5.903 0.529 -5.484 1.00 0.00 C ATOM 408 CD2 TRP A 28 6.086 2.207 -6.918 1.00 0.00 C ATOM 409 NE1 TRP A 28 7.163 0.493 -5.998 1.00 0.00 N ATOM 410 CE2 TRP A 28 7.304 1.512 -6.886 1.00 0.00 C ATOM 411 CE3 TRP A 28 5.952 3.294 -7.745 1.00 0.00 C ATOM 412 CZ2 TRP A 28 8.391 1.878 -7.660 1.00 0.00 C ATOM 413 CZ3 TRP A 28 7.027 3.674 -8.529 1.00 0.00 C ATOM 414 CH2 TRP A 28 8.238 2.965 -8.480 1.00 0.00 C ATOM 0 H TRP A 28 5.051 3.237 -3.586 1.00 0.00 H new ATOM 0 HA TRP A 28 2.315 2.528 -4.336 1.00 0.00 H new ATOM 0 HB2 TRP A 28 3.140 1.147 -6.113 1.00 0.00 H new ATOM 0 HB3 TRP A 28 3.545 2.834 -6.361 1.00 0.00 H new ATOM 0 HD1 TRP A 28 5.510 -0.173 -4.763 1.00 0.00 H new ATOM 0 HE1 TRP A 28 7.883 -0.187 -5.756 1.00 0.00 H new ATOM 0 HE3 TRP A 28 5.023 3.844 -7.783 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 9.321 1.330 -7.619 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 6.934 4.526 -9.186 1.00 0.00 H new ATOM 0 HH2 TRP A 28 9.064 3.282 -9.100 1.00 0.00 H new ATOM 425 N CYS A 29 2.667 0.151 -3.562 1.00 0.00 N ATOM 426 CA CYS A 29 2.669 -1.072 -2.800 1.00 0.00 C ATOM 427 C CYS A 29 3.784 -2.012 -3.248 1.00 0.00 C ATOM 428 O CYS A 29 3.740 -2.553 -4.358 1.00 0.00 O ATOM 429 CB CYS A 29 1.317 -1.752 -2.935 1.00 0.00 C ATOM 430 SG CYS A 29 -0.067 -0.867 -2.145 1.00 0.00 S ATOM 0 H CYS A 29 1.910 0.210 -4.243 1.00 0.00 H new ATOM 0 HA CYS A 29 2.853 -0.825 -1.754 1.00 0.00 H new ATOM 0 HB2 CYS A 29 1.093 -1.876 -3.994 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.384 -2.751 -2.504 1.00 0.00 H new ATOM 435 N LYS A 30 4.784 -2.180 -2.402 1.00 0.00 N ATOM 436 CA LYS A 30 5.895 -3.082 -2.674 1.00 0.00 C ATOM 437 C LYS A 30 5.717 -4.335 -1.847 1.00 0.00 C ATOM 438 O LYS A 30 4.798 -4.402 -1.034 1.00 0.00 O ATOM 439 CB LYS A 30 7.244 -2.452 -2.315 1.00 0.00 C ATOM 440 CG LYS A 30 7.576 -1.167 -3.046 1.00 0.00 C ATOM 441 CD LYS A 30 9.034 -0.754 -2.843 1.00 0.00 C ATOM 442 CE LYS A 30 9.986 -1.798 -3.427 1.00 0.00 C ATOM 443 NZ LYS A 30 11.398 -1.433 -3.283 1.00 0.00 N ATOM 0 H LYS A 30 4.852 -1.696 -1.506 1.00 0.00 H new ATOM 0 HA LYS A 30 5.895 -3.304 -3.741 1.00 0.00 H new ATOM 0 HB2 LYS A 30 7.260 -2.255 -1.243 1.00 0.00 H new ATOM 0 HB3 LYS A 30 8.031 -3.179 -2.517 1.00 0.00 H new ATOM 0 HG2 LYS A 30 7.380 -1.294 -4.111 1.00 0.00 H new ATOM 0 HG3 LYS A 30 6.921 -0.370 -2.694 1.00 0.00 H new ATOM 0 HD2 LYS A 30 9.212 0.211 -3.318 1.00 0.00 H new ATOM 0 HD3 LYS A 30 9.235 -0.628 -1.779 1.00 0.00 H new ATOM 0 HE2 LYS A 30 9.812 -2.755 -2.935 1.00 0.00 H new ATOM 0 HE3 LYS A 30 9.759 -1.937 -4.484 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 11.993 -2.179 -3.697 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 11.576 -0.534 -3.775 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 11.628 -1.327 -2.274 1.00 0.00 H new ATOM 457 N LEU A 31 6.593 -5.305 -2.025 1.00 0.00 N ATOM 458 CA LEU A 31 6.532 -6.548 -1.261 1.00 0.00 C ATOM 459 C LEU A 31 6.897 -6.290 0.190 1.00 0.00 C ATOM 460 O LEU A 31 7.695 -5.399 0.486 1.00 0.00 O ATOM 461 CB LEU A 31 7.473 -7.601 -1.853 1.00 0.00 C ATOM 462 CG LEU A 31 7.175 -8.063 -3.283 1.00 0.00 C ATOM 463 CD1 LEU A 31 8.227 -9.051 -3.742 1.00 0.00 C ATOM 464 CD2 LEU A 31 5.789 -8.687 -3.374 1.00 0.00 C ATOM 0 H LEU A 31 7.361 -5.261 -2.694 1.00 0.00 H new ATOM 0 HA LEU A 31 5.512 -6.927 -1.313 1.00 0.00 H new ATOM 0 HB2 LEU A 31 8.488 -7.203 -1.828 1.00 0.00 H new ATOM 0 HB3 LEU A 31 7.458 -8.476 -1.203 1.00 0.00 H new ATOM 0 HG LEU A 31 7.199 -7.191 -3.937 1.00 0.00 H new ATOM 0 HD11 LEU A 31 8.005 -9.372 -4.760 1.00 0.00 H new ATOM 0 HD12 LEU A 31 9.208 -8.576 -3.717 1.00 0.00 H new ATOM 0 HD13 LEU A 31 8.227 -9.917 -3.080 1.00 0.00 H new ATOM 0 HD21 LEU A 31 5.601 -9.007 -4.399 1.00 0.00 H new ATOM 0 HD22 LEU A 31 5.734 -9.549 -2.709 1.00 0.00 H new ATOM 0 HD23 LEU A 31 5.039 -7.953 -3.080 1.00 0.00 H new ATOM 476 N HIS A 32 6.309 -7.037 1.090 1.00 0.00 N ATOM 477 CA HIS A 32 6.608 -6.864 2.490 1.00 0.00 C ATOM 478 C HIS A 32 7.874 -7.642 2.806 1.00 0.00 C ATOM 479 O HIS A 32 8.039 -8.779 2.352 1.00 0.00 O ATOM 480 CB HIS A 32 5.453 -7.371 3.360 1.00 0.00 C ATOM 481 CG HIS A 32 5.488 -6.894 4.779 1.00 0.00 C ATOM 482 ND1 HIS A 32 6.313 -7.399 5.753 1.00 0.00 N ATOM 483 CD2 HIS A 32 4.775 -5.916 5.372 1.00 0.00 C ATOM 484 CE1 HIS A 32 6.086 -6.727 6.877 1.00 0.00 C ATOM 485 NE2 HIS A 32 5.156 -5.811 6.700 1.00 0.00 N ATOM 0 H HIS A 32 5.626 -7.765 0.882 1.00 0.00 H new ATOM 0 HA HIS A 32 6.749 -5.805 2.705 1.00 0.00 H new ATOM 0 HB2 HIS A 32 4.511 -7.060 2.909 1.00 0.00 H new ATOM 0 HB3 HIS A 32 5.463 -8.461 3.356 1.00 0.00 H new ATOM 0 HD1 HIS A 32 6.984 -8.158 5.635 1.00 0.00 H new ATOM 0 HD2 HIS A 32 4.024 -5.309 4.888 1.00 0.00 H new ATOM 0 HE1 HIS A 32 6.596 -6.908 7.811 1.00 0.00 H new ATOM 493 N LEU A 33 8.753 -7.037 3.528 1.00 0.00 N ATOM 494 CA LEU A 33 9.991 -7.659 3.904 1.00 0.00 C ATOM 495 C LEU A 33 9.801 -8.397 5.206 1.00 0.00 C ATOM 496 O LEU A 33 9.699 -7.744 6.263 1.00 0.00 O ATOM 497 CB LEU A 33 11.101 -6.619 4.038 1.00 0.00 C ATOM 498 CG LEU A 33 11.394 -5.771 2.796 1.00 0.00 C ATOM 499 CD1 LEU A 33 12.492 -4.782 3.087 1.00 0.00 C ATOM 500 CD2 LEU A 33 11.775 -6.643 1.619 1.00 0.00 C ATOM 501 OXT LEU A 33 9.748 -9.637 5.191 1.00 0.00 O ATOM 0 H LEU A 33 8.639 -6.087 3.881 1.00 0.00 H new ATOM 0 HA LEU A 33 10.286 -8.364 3.127 1.00 0.00 H new ATOM 0 HB2 LEU A 33 10.843 -5.948 4.857 1.00 0.00 H new ATOM 0 HB3 LEU A 33 12.018 -7.133 4.325 1.00 0.00 H new ATOM 0 HG LEU A 33 10.486 -5.227 2.536 1.00 0.00 H new ATOM 0 HD11 LEU A 33 12.690 -4.186 2.196 1.00 0.00 H new ATOM 0 HD12 LEU A 33 12.184 -4.126 3.901 1.00 0.00 H new ATOM 0 HD13 LEU A 33 13.397 -5.317 3.374 1.00 0.00 H new ATOM 0 HD21 LEU A 33 11.977 -6.015 0.751 1.00 0.00 H new ATOM 0 HD22 LEU A 33 12.667 -7.219 1.866 1.00 0.00 H new ATOM 0 HD23 LEU A 33 10.955 -7.324 1.390 1.00 0.00 H new TER 513 LEU A 33