USER MOD reduce.3.24.130724 H: found=0, std=0, add=374, rem=0, adj=17 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 Set 1.1: B 26 THR OG1 : rot -170:sc= 0.452 USER MOD Set 1.2: B 28 LYS NZ :NH3+ 146:sc= 0.507 (180deg=-0.392) USER MOD Set 2.1: B 3 ASN : amide:sc= 0.588 K(o=-4.2,f=-6.6) USER MOD Set 2.2: B 5 HIS : no HE2:sc= -4.82! C(o=-4.2!,f=-14!) USER MOD Set 3.1: A 12 SER OG : rot 101:sc= 1.44 USER MOD Set 3.2: B 4 GLN : amide:sc= 1.87 K(o=3.3,f=-0.47) USER MOD Set 4.1: A 14 TYR OH : rot -149:sc= 1.02 USER MOD Set 4.2: A 15 GLN :FLIP amide:sc= -7.3! C(o=-9.4!,f=-6.3!) USER MOD Set 5.1: A 5 GLN : amide:sc= 0.0183 K(o=1.4,f=-2.2!) USER MOD Set 5.2: A 19 TYR OH : rot -177:sc= 1.38 USER MOD Single : A 1 GLY N :NH3+ -105:sc= -1.04! (180deg=-4.04!) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 18 ASN :FLIP amide:sc= -0.642 F(o=-2.9!,f=-0.64) USER MOD Single : A 21 ASN :FLIP amide:sc= -1.34 F(o=-2.6!,f=-1.3) USER MOD Single : B 1 PHE N :NH3+ -125:sc= 1.48 (180deg=0.065) USER MOD Single : B 9 SER OG : rot 180:sc= 0.0313 USER MOD Single : B 10 HIS : no HD1:sc= -0.632 K(o=-0.63,f=-1.3) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 25 TYR OH : rot -130:sc= -4.94! USER MOD Single : B 29 THR OG1 : rot 173:sc= -0.0921 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.936 -3.534 -8.947 1.00 2.48 N ATOM 2 CA GLY A 1 5.792 -2.572 -8.789 1.00 2.68 C ATOM 3 C GLY A 1 5.041 -2.953 -7.506 1.00 1.57 C ATOM 4 O GLY A 1 5.618 -3.681 -6.733 1.00 0.66 O ATOM 0 H1 GLY A 1 7.827 -3.058 -8.699 1.00 2.48 H new ATOM 0 H2 GLY A 1 6.793 -4.350 -8.318 1.00 2.48 H new ATOM 0 H3 GLY A 1 6.981 -3.861 -9.933 1.00 2.48 H new ATOM 0 HA2 GLY A 1 6.159 -1.547 -8.728 1.00 2.68 H new ATOM 0 HA3 GLY A 1 5.127 -2.622 -9.651 1.00 2.68 H new ATOM 10 N ILE A 2 3.834 -2.491 -7.269 1.00 1.71 N ATOM 11 CA ILE A 2 3.030 -2.836 -6.004 1.00 0.75 C ATOM 12 C ILE A 2 3.746 -3.740 -4.976 1.00 0.18 C ATOM 13 O ILE A 2 4.013 -3.348 -3.862 1.00 0.45 O ATOM 14 CB ILE A 2 1.656 -3.462 -6.503 1.00 0.35 C ATOM 15 CG1 ILE A 2 0.684 -3.926 -5.365 1.00 1.01 C ATOM 16 CG2 ILE A 2 1.804 -4.588 -7.560 1.00 1.09 C ATOM 17 CD1 ILE A 2 1.106 -5.247 -4.644 1.00 2.75 C ATOM 0 H ILE A 2 3.341 -1.868 -7.909 1.00 1.71 H new ATOM 0 HA ILE A 2 2.882 -1.920 -5.432 1.00 0.75 H new ATOM 0 HB ILE A 2 1.193 -2.605 -6.992 1.00 0.35 H new ATOM 0 HG12 ILE A 2 0.609 -3.131 -4.623 1.00 1.01 H new ATOM 0 HG13 ILE A 2 -0.311 -4.061 -5.789 1.00 1.01 H new ATOM 0 HG21 ILE A 2 0.817 -4.955 -7.841 1.00 1.09 H new ATOM 0 HG22 ILE A 2 2.310 -4.195 -8.442 1.00 1.09 H new ATOM 0 HG23 ILE A 2 2.389 -5.406 -7.140 1.00 1.09 H new ATOM 0 HD11 ILE A 2 0.375 -5.490 -3.873 1.00 2.75 H new ATOM 0 HD12 ILE A 2 1.151 -6.059 -5.370 1.00 2.75 H new ATOM 0 HD13 ILE A 2 2.086 -5.114 -4.186 1.00 2.75 H new ATOM 29 N VAL A 3 4.032 -4.924 -5.406 1.00 1.10 N ATOM 30 CA VAL A 3 4.736 -5.954 -4.588 1.00 1.86 C ATOM 31 C VAL A 3 5.871 -5.366 -3.747 1.00 1.16 C ATOM 32 O VAL A 3 5.708 -4.931 -2.616 1.00 0.90 O ATOM 33 CB VAL A 3 5.136 -7.010 -5.703 1.00 3.26 C ATOM 34 CG1 VAL A 3 6.342 -7.914 -5.392 1.00 3.95 C ATOM 35 CG2 VAL A 3 3.931 -7.903 -6.050 1.00 3.42 C ATOM 0 H VAL A 3 3.795 -5.244 -6.345 1.00 1.10 H new ATOM 0 HA VAL A 3 4.147 -6.416 -3.796 1.00 1.86 H new ATOM 0 HB VAL A 3 5.447 -6.389 -6.543 1.00 3.26 H new ATOM 0 HG11 VAL A 3 6.515 -8.591 -6.229 1.00 3.95 H new ATOM 0 HG12 VAL A 3 7.227 -7.298 -5.235 1.00 3.95 H new ATOM 0 HG13 VAL A 3 6.139 -8.494 -4.492 1.00 3.95 H new ATOM 0 HG21 VAL A 3 4.220 -8.623 -6.816 1.00 3.42 H new ATOM 0 HG22 VAL A 3 3.604 -8.436 -5.157 1.00 3.42 H new ATOM 0 HG23 VAL A 3 3.115 -7.284 -6.423 1.00 3.42 H new ATOM 45 N GLU A 4 7.030 -5.348 -4.312 1.00 1.29 N ATOM 46 CA GLU A 4 8.171 -4.786 -3.581 1.00 1.04 C ATOM 47 C GLU A 4 7.817 -3.298 -3.341 1.00 0.74 C ATOM 48 O GLU A 4 8.244 -2.720 -2.357 1.00 0.86 O ATOM 49 CB GLU A 4 9.463 -4.962 -4.440 1.00 1.69 C ATOM 50 CG GLU A 4 9.655 -3.856 -5.556 1.00 3.03 C ATOM 51 CD GLU A 4 8.555 -3.802 -6.579 1.00 2.96 C ATOM 52 OE1 GLU A 4 8.164 -4.853 -7.041 1.00 1.66 O ATOM 53 OE2 GLU A 4 8.122 -2.709 -6.901 1.00 4.30 O ATOM 0 H GLU A 4 7.235 -5.698 -5.248 1.00 1.29 H new ATOM 0 HA GLU A 4 8.362 -5.282 -2.629 1.00 1.04 H new ATOM 0 HB2 GLU A 4 10.330 -4.950 -3.779 1.00 1.69 H new ATOM 0 HB3 GLU A 4 9.439 -5.942 -4.916 1.00 1.69 H new ATOM 0 HG2 GLU A 4 9.733 -2.882 -5.074 1.00 3.03 H new ATOM 0 HG3 GLU A 4 10.601 -4.035 -6.068 1.00 3.03 H new ATOM 60 N GLN A 5 7.023 -2.725 -4.225 1.00 0.62 N ATOM 61 CA GLN A 5 6.637 -1.278 -4.079 1.00 0.81 C ATOM 62 C GLN A 5 6.287 -0.872 -2.633 1.00 0.76 C ATOM 63 O GLN A 5 6.713 0.148 -2.117 1.00 1.30 O ATOM 64 CB GLN A 5 5.448 -1.001 -4.942 1.00 0.87 C ATOM 65 CG GLN A 5 5.384 0.483 -5.301 1.00 1.38 C ATOM 66 CD GLN A 5 5.950 0.750 -6.668 1.00 1.33 C ATOM 67 OE1 GLN A 5 5.453 0.291 -7.673 1.00 2.48 O ATOM 68 NE2 GLN A 5 6.986 1.485 -6.791 1.00 1.62 N ATOM 0 H GLN A 5 6.627 -3.196 -5.038 1.00 0.62 H new ATOM 0 HA GLN A 5 7.508 -0.695 -4.378 1.00 0.81 H new ATOM 0 HB2 GLN A 5 5.503 -1.600 -5.851 1.00 0.87 H new ATOM 0 HB3 GLN A 5 4.537 -1.295 -4.422 1.00 0.87 H new ATOM 0 HG2 GLN A 5 4.349 0.822 -5.263 1.00 1.38 H new ATOM 0 HG3 GLN A 5 5.936 1.061 -4.560 1.00 1.38 H new ATOM 0 HE21 GLN A 5 7.428 1.886 -5.964 1.00 1.62 H new ATOM 0 HE22 GLN A 5 7.372 1.671 -7.716 1.00 1.62 H new ATOM 77 N CYS A 6 5.494 -1.721 -2.045 1.00 0.37 N ATOM 78 CA CYS A 6 5.045 -1.497 -0.640 1.00 0.64 C ATOM 79 C CYS A 6 5.671 -2.446 0.345 1.00 0.83 C ATOM 80 O CYS A 6 5.891 -2.053 1.472 1.00 0.93 O ATOM 81 CB CYS A 6 3.510 -1.564 -0.746 1.00 0.63 C ATOM 82 SG CYS A 6 2.829 -0.297 -1.844 1.00 1.13 S ATOM 0 H CYS A 6 5.133 -2.570 -2.480 1.00 0.37 H new ATOM 0 HA CYS A 6 5.369 -0.541 -0.228 1.00 0.64 H new ATOM 0 HB2 CYS A 6 3.218 -2.549 -1.110 1.00 0.63 H new ATOM 0 HB3 CYS A 6 3.076 -1.449 0.247 1.00 0.63 H new ATOM 87 N CYS A 7 5.955 -3.654 -0.022 1.00 0.93 N ATOM 88 CA CYS A 7 6.583 -4.530 0.977 1.00 1.09 C ATOM 89 C CYS A 7 8.047 -4.036 1.181 1.00 0.97 C ATOM 90 O CYS A 7 8.488 -3.812 2.291 1.00 1.04 O ATOM 91 CB CYS A 7 6.474 -5.947 0.431 1.00 1.10 C ATOM 92 SG CYS A 7 7.242 -7.271 1.397 1.00 1.02 S ATOM 0 H CYS A 7 5.785 -4.061 -0.942 1.00 0.93 H new ATOM 0 HA CYS A 7 6.107 -4.511 1.957 1.00 1.09 H new ATOM 0 HB2 CYS A 7 5.416 -6.184 0.316 1.00 1.10 H new ATOM 0 HB3 CYS A 7 6.914 -5.959 -0.566 1.00 1.10 H new ATOM 97 N THR A 8 8.760 -3.826 0.104 1.00 0.80 N ATOM 98 CA THR A 8 10.197 -3.352 0.240 1.00 0.75 C ATOM 99 C THR A 8 10.388 -1.854 0.246 1.00 1.00 C ATOM 100 O THR A 8 11.238 -1.351 0.945 1.00 1.15 O ATOM 101 CB THR A 8 11.101 -3.870 -0.912 1.00 0.42 C ATOM 102 OG1 THR A 8 12.413 -3.786 -0.382 1.00 0.98 O ATOM 103 CG2 THR A 8 11.369 -2.919 -2.086 1.00 1.62 C ATOM 0 H THR A 8 8.430 -3.955 -0.852 1.00 0.80 H new ATOM 0 HA THR A 8 10.476 -3.759 1.212 1.00 0.75 H new ATOM 0 HB THR A 8 10.626 -4.797 -1.233 1.00 0.42 H new ATOM 0 HG1 THR A 8 13.057 -4.099 -1.051 1.00 0.98 H new ATOM 0 HG21 THR A 8 12.013 -3.412 -2.814 1.00 1.62 H new ATOM 0 HG22 THR A 8 10.425 -2.651 -2.560 1.00 1.62 H new ATOM 0 HG23 THR A 8 11.859 -2.017 -1.719 1.00 1.62 H new ATOM 111 N SER A 9 9.610 -1.163 -0.528 1.00 1.19 N ATOM 112 CA SER A 9 9.697 0.315 -0.630 1.00 1.61 C ATOM 113 C SER A 9 8.764 1.276 0.140 1.00 1.85 C ATOM 114 O SER A 9 7.903 0.957 0.932 1.00 2.93 O ATOM 115 CB SER A 9 9.618 0.643 -2.123 1.00 1.45 C ATOM 116 OG SER A 9 10.899 0.268 -2.620 1.00 1.49 O ATOM 0 H SER A 9 8.889 -1.578 -1.118 1.00 1.19 H new ATOM 0 HA SER A 9 10.626 0.523 -0.099 1.00 1.61 H new ATOM 0 HB2 SER A 9 8.820 0.086 -2.613 1.00 1.45 H new ATOM 0 HB3 SER A 9 9.418 1.701 -2.290 1.00 1.45 H new ATOM 0 HG SER A 9 10.940 0.444 -3.583 1.00 1.49 H new ATOM 122 N ILE A 10 8.991 2.519 -0.149 1.00 1.16 N ATOM 123 CA ILE A 10 8.259 3.655 0.443 1.00 1.17 C ATOM 124 C ILE A 10 6.864 3.921 -0.157 1.00 1.11 C ATOM 125 O ILE A 10 6.581 4.788 -0.960 1.00 1.47 O ATOM 126 CB ILE A 10 9.208 4.799 0.312 1.00 1.15 C ATOM 127 CG1 ILE A 10 10.504 4.536 1.101 1.00 0.53 C ATOM 128 CG2 ILE A 10 8.607 6.075 0.851 1.00 1.54 C ATOM 129 CD1 ILE A 10 11.464 3.589 0.364 1.00 1.30 C ATOM 0 H ILE A 10 9.705 2.806 -0.819 1.00 1.16 H new ATOM 0 HA ILE A 10 7.991 3.455 1.480 1.00 1.17 H new ATOM 0 HB ILE A 10 9.422 4.902 -0.752 1.00 1.15 H new ATOM 0 HG12 ILE A 10 11.008 5.484 1.290 1.00 0.53 H new ATOM 0 HG13 ILE A 10 10.253 4.109 2.072 1.00 0.53 H new ATOM 0 HG21 ILE A 10 9.323 6.889 0.741 1.00 1.54 H new ATOM 0 HG22 ILE A 10 7.699 6.312 0.296 1.00 1.54 H new ATOM 0 HG23 ILE A 10 8.364 5.946 1.906 1.00 1.54 H new ATOM 0 HD11 ILE A 10 12.360 3.439 0.966 1.00 1.30 H new ATOM 0 HD12 ILE A 10 10.973 2.630 0.199 1.00 1.30 H new ATOM 0 HD13 ILE A 10 11.740 4.026 -0.596 1.00 1.30 H new ATOM 141 N CYS A 11 6.003 3.087 0.312 1.00 1.00 N ATOM 142 CA CYS A 11 4.569 3.093 -0.094 1.00 1.06 C ATOM 143 C CYS A 11 3.487 3.909 0.625 1.00 1.70 C ATOM 144 O CYS A 11 2.957 3.500 1.635 1.00 3.00 O ATOM 145 CB CYS A 11 4.222 1.666 -0.084 1.00 0.78 C ATOM 146 SG CYS A 11 2.532 1.188 -0.518 1.00 0.91 S ATOM 0 H CYS A 11 6.236 2.364 0.993 1.00 1.00 H new ATOM 0 HA CYS A 11 4.543 3.649 -1.031 1.00 1.06 H new ATOM 0 HB2 CYS A 11 4.898 1.155 -0.770 1.00 0.78 H new ATOM 0 HB3 CYS A 11 4.430 1.281 0.914 1.00 0.78 H new ATOM 151 N SER A 12 3.178 5.061 0.100 1.00 0.88 N ATOM 152 CA SER A 12 2.125 5.886 0.748 1.00 1.37 C ATOM 153 C SER A 12 1.113 6.312 -0.309 1.00 0.77 C ATOM 154 O SER A 12 1.085 5.791 -1.398 1.00 0.36 O ATOM 155 CB SER A 12 2.728 7.136 1.396 1.00 2.16 C ATOM 156 OG SER A 12 1.731 7.536 2.334 1.00 3.22 O ATOM 0 H SER A 12 3.602 5.461 -0.737 1.00 0.88 H new ATOM 0 HA SER A 12 1.643 5.292 1.525 1.00 1.37 H new ATOM 0 HB2 SER A 12 3.676 6.916 1.887 1.00 2.16 H new ATOM 0 HB3 SER A 12 2.923 7.916 0.660 1.00 2.16 H new ATOM 0 HG SER A 12 1.995 7.251 3.234 1.00 3.22 H new ATOM 162 N LEU A 13 0.316 7.246 0.062 1.00 1.05 N ATOM 163 CA LEU A 13 -0.775 7.852 -0.782 1.00 0.77 C ATOM 164 C LEU A 13 -0.663 7.491 -2.299 1.00 0.44 C ATOM 165 O LEU A 13 -1.172 6.478 -2.731 1.00 0.45 O ATOM 166 CB LEU A 13 -0.704 9.400 -0.515 1.00 0.62 C ATOM 167 CG LEU A 13 -0.749 9.749 0.991 1.00 0.74 C ATOM 168 CD1 LEU A 13 -0.727 11.270 1.114 1.00 0.99 C ATOM 169 CD2 LEU A 13 -2.071 9.274 1.591 1.00 1.91 C ATOM 0 H LEU A 13 0.367 7.661 0.992 1.00 1.05 H new ATOM 0 HA LEU A 13 -1.748 7.446 -0.504 1.00 0.77 H new ATOM 0 HB2 LEU A 13 0.214 9.798 -0.949 1.00 0.62 H new ATOM 0 HB3 LEU A 13 -1.535 9.890 -1.022 1.00 0.62 H new ATOM 0 HG LEU A 13 0.091 9.279 1.502 1.00 0.74 H new ATOM 0 HD11 LEU A 13 -0.758 11.550 2.167 1.00 0.99 H new ATOM 0 HD12 LEU A 13 0.185 11.658 0.662 1.00 0.99 H new ATOM 0 HD13 LEU A 13 -1.593 11.689 0.601 1.00 0.99 H new ATOM 0 HD21 LEU A 13 -2.099 9.522 2.652 1.00 1.91 H new ATOM 0 HD22 LEU A 13 -2.899 9.766 1.082 1.00 1.91 H new ATOM 0 HD23 LEU A 13 -2.159 8.195 1.468 1.00 1.91 H new ATOM 181 N TYR A 14 0.034 8.310 -3.038 1.00 0.48 N ATOM 182 CA TYR A 14 0.256 8.134 -4.527 1.00 0.30 C ATOM 183 C TYR A 14 0.319 6.646 -4.963 1.00 0.37 C ATOM 184 O TYR A 14 -0.227 6.163 -5.935 1.00 0.53 O ATOM 185 CB TYR A 14 1.576 8.895 -4.866 1.00 0.35 C ATOM 186 CG TYR A 14 2.798 8.047 -4.478 1.00 1.61 C ATOM 187 CD1 TYR A 14 3.304 7.147 -5.390 1.00 3.25 C ATOM 188 CD2 TYR A 14 3.396 8.145 -3.241 1.00 2.18 C ATOM 189 CE1 TYR A 14 4.388 6.357 -5.071 1.00 4.91 C ATOM 190 CE2 TYR A 14 4.488 7.344 -2.933 1.00 3.75 C ATOM 191 CZ TYR A 14 4.986 6.450 -3.845 1.00 5.06 C ATOM 192 OH TYR A 14 6.071 5.656 -3.560 1.00 6.76 O ATOM 0 H TYR A 14 0.487 9.142 -2.660 1.00 0.48 H new ATOM 0 HA TYR A 14 -0.590 8.540 -5.081 1.00 0.30 H new ATOM 0 HB2 TYR A 14 1.608 9.124 -5.931 1.00 0.35 H new ATOM 0 HB3 TYR A 14 1.602 9.846 -4.334 1.00 0.35 H new ATOM 0 HD1 TYR A 14 2.847 7.059 -6.365 1.00 3.25 H new ATOM 0 HD2 TYR A 14 3.016 8.844 -2.511 1.00 2.18 H new ATOM 0 HE1 TYR A 14 4.770 5.656 -5.799 1.00 4.91 H new ATOM 0 HE2 TYR A 14 4.951 7.427 -1.961 1.00 3.75 H new ATOM 0 HH TYR A 14 6.086 5.454 -2.601 1.00 6.76 H new ATOM 202 N GLN A 15 1.038 5.944 -4.149 1.00 0.28 N ATOM 203 CA GLN A 15 1.264 4.497 -4.336 1.00 0.35 C ATOM 204 C GLN A 15 -0.038 3.709 -4.148 1.00 0.50 C ATOM 205 O GLN A 15 -0.552 3.068 -5.044 1.00 0.71 O ATOM 206 CB GLN A 15 2.263 4.113 -3.342 1.00 0.39 C ATOM 207 CG GLN A 15 2.619 2.699 -3.709 1.00 0.30 C ATOM 208 CD GLN A 15 4.080 2.676 -3.806 1.00 0.68 C ATOM 209 OE1 GLN A 15 4.643 2.101 -2.843 1.00 0.74 O flip ATOM 210 NE2 GLN A 15 4.726 3.153 -4.705 1.00 1.89 N flip ATOM 0 H GLN A 15 1.498 6.333 -3.326 1.00 0.28 H new ATOM 0 HA GLN A 15 1.610 4.276 -5.346 1.00 0.35 H new ATOM 0 HB2 GLN A 15 3.135 4.766 -3.380 1.00 0.39 H new ATOM 0 HB3 GLN A 15 1.863 4.174 -2.330 1.00 0.39 H new ATOM 0 HG2 GLN A 15 2.265 1.997 -2.954 1.00 0.30 H new ATOM 0 HG3 GLN A 15 2.158 2.411 -4.654 1.00 0.30 H new ATOM 0 HE21 GLN A 15 4.255 3.617 -5.481 1.00 1.89 H new ATOM 0 HE22 GLN A 15 5.744 3.092 -4.690 1.00 1.89 H new ATOM 219 N LEU A 16 -0.510 3.800 -2.939 1.00 0.49 N ATOM 220 CA LEU A 16 -1.756 3.133 -2.507 1.00 0.69 C ATOM 221 C LEU A 16 -2.834 3.419 -3.591 1.00 0.69 C ATOM 222 O LEU A 16 -3.617 2.568 -3.944 1.00 0.66 O ATOM 223 CB LEU A 16 -2.051 3.720 -1.101 1.00 0.77 C ATOM 224 CG LEU A 16 -0.800 3.494 -0.206 1.00 0.88 C ATOM 225 CD1 LEU A 16 -0.934 4.315 1.056 1.00 0.38 C ATOM 226 CD2 LEU A 16 -0.695 2.094 0.274 1.00 1.91 C ATOM 0 H LEU A 16 -0.055 4.338 -2.201 1.00 0.49 H new ATOM 0 HA LEU A 16 -1.713 2.048 -2.418 1.00 0.69 H new ATOM 0 HB2 LEU A 16 -2.279 4.783 -1.174 1.00 0.77 H new ATOM 0 HB3 LEU A 16 -2.924 3.236 -0.663 1.00 0.77 H new ATOM 0 HG LEU A 16 0.062 3.761 -0.817 1.00 0.88 H new ATOM 0 HD11 LEU A 16 -0.058 4.159 1.686 1.00 0.38 H new ATOM 0 HD12 LEU A 16 -1.011 5.371 0.797 1.00 0.38 H new ATOM 0 HD13 LEU A 16 -1.829 4.008 1.596 1.00 0.38 H new ATOM 0 HD21 LEU A 16 0.195 1.988 0.895 1.00 1.91 H new ATOM 0 HD22 LEU A 16 -1.579 1.843 0.861 1.00 1.91 H new ATOM 0 HD23 LEU A 16 -0.624 1.421 -0.580 1.00 1.91 H new ATOM 238 N GLU A 17 -2.813 4.638 -4.054 1.00 0.70 N ATOM 239 CA GLU A 17 -3.716 5.178 -5.110 1.00 0.68 C ATOM 240 C GLU A 17 -3.502 4.367 -6.425 1.00 0.73 C ATOM 241 O GLU A 17 -4.376 3.703 -6.944 1.00 0.81 O ATOM 242 CB GLU A 17 -3.346 6.672 -5.286 1.00 0.65 C ATOM 243 CG GLU A 17 -3.698 7.517 -4.011 1.00 0.39 C ATOM 244 CD GLU A 17 -3.047 8.901 -4.023 1.00 0.70 C ATOM 245 OE1 GLU A 17 -2.773 9.398 -5.101 1.00 1.21 O ATOM 246 OE2 GLU A 17 -2.862 9.387 -2.925 1.00 1.41 O ATOM 0 H GLU A 17 -2.151 5.334 -3.712 1.00 0.70 H new ATOM 0 HA GLU A 17 -4.769 5.090 -4.844 1.00 0.68 H new ATOM 0 HB2 GLU A 17 -2.280 6.760 -5.496 1.00 0.65 H new ATOM 0 HB3 GLU A 17 -3.875 7.078 -6.148 1.00 0.65 H new ATOM 0 HG2 GLU A 17 -4.780 7.629 -3.942 1.00 0.39 H new ATOM 0 HG3 GLU A 17 -3.376 6.976 -3.121 1.00 0.39 H new ATOM 253 N ASN A 18 -2.308 4.439 -6.957 1.00 0.70 N ATOM 254 CA ASN A 18 -1.965 3.692 -8.226 1.00 0.76 C ATOM 255 C ASN A 18 -2.334 2.182 -8.092 1.00 0.61 C ATOM 256 O ASN A 18 -2.695 1.505 -9.032 1.00 0.56 O ATOM 257 CB ASN A 18 -0.443 3.905 -8.480 1.00 0.90 C ATOM 258 CG ASN A 18 -0.107 5.366 -8.734 1.00 0.81 C ATOM 259 OD1 ASN A 18 -0.965 6.300 -8.539 1.00 1.37 O flip ATOM 260 ND2 ASN A 18 0.980 5.710 -9.129 1.00 0.65 N flip ATOM 0 H ASN A 18 -1.541 4.988 -6.568 1.00 0.70 H new ATOM 0 HA ASN A 18 -2.537 4.067 -9.075 1.00 0.76 H new ATOM 0 HB2 ASN A 18 0.122 3.547 -7.619 1.00 0.90 H new ATOM 0 HB3 ASN A 18 -0.131 3.307 -9.336 1.00 0.90 H new ATOM 0 HD21 ASN A 18 1.704 5.013 -9.302 1.00 0.65 H new ATOM 0 HD22 ASN A 18 1.175 6.698 -9.290 1.00 0.65 H new ATOM 267 N TYR A 19 -2.215 1.720 -6.885 1.00 0.65 N ATOM 268 CA TYR A 19 -2.510 0.319 -6.486 1.00 0.61 C ATOM 269 C TYR A 19 -3.673 0.331 -5.474 1.00 0.24 C ATOM 270 O TYR A 19 -3.568 -0.267 -4.422 1.00 0.48 O ATOM 271 CB TYR A 19 -1.255 -0.280 -5.835 1.00 1.02 C ATOM 272 CG TYR A 19 -0.050 -0.271 -6.757 1.00 1.34 C ATOM 273 CD1 TYR A 19 -0.100 -0.855 -7.998 1.00 2.70 C ATOM 274 CD2 TYR A 19 1.120 0.308 -6.336 1.00 0.97 C ATOM 275 CE1 TYR A 19 1.015 -0.862 -8.802 1.00 3.25 C ATOM 276 CE2 TYR A 19 2.231 0.298 -7.146 1.00 1.62 C ATOM 277 CZ TYR A 19 2.183 -0.292 -8.383 1.00 2.61 C ATOM 278 OH TYR A 19 3.300 -0.364 -9.184 1.00 3.31 O ATOM 0 H TYR A 19 -1.903 2.299 -6.106 1.00 0.65 H new ATOM 0 HA TYR A 19 -2.789 -0.279 -7.353 1.00 0.61 H new ATOM 0 HB2 TYR A 19 -1.018 0.280 -4.931 1.00 1.02 H new ATOM 0 HB3 TYR A 19 -1.465 -1.305 -5.529 1.00 1.02 H new ATOM 0 HD1 TYR A 19 -1.017 -1.310 -8.343 1.00 2.70 H new ATOM 0 HD2 TYR A 19 1.169 0.774 -5.363 1.00 0.97 H new ATOM 0 HE1 TYR A 19 0.967 -1.324 -9.777 1.00 3.25 H new ATOM 0 HE2 TYR A 19 3.147 0.758 -6.806 1.00 1.62 H new ATOM 0 HH TYR A 19 4.060 0.048 -8.723 1.00 3.31 H new ATOM 288 N CYS A 20 -4.717 1.022 -5.825 1.00 0.73 N ATOM 289 CA CYS A 20 -5.931 1.120 -4.952 1.00 0.65 C ATOM 290 C CYS A 20 -6.774 -0.117 -5.325 1.00 0.31 C ATOM 291 O CYS A 20 -6.205 -1.186 -5.270 1.00 0.57 O ATOM 292 CB CYS A 20 -6.521 2.496 -5.318 1.00 1.20 C ATOM 293 SG CYS A 20 -7.907 3.196 -4.404 1.00 0.74 S ATOM 0 H CYS A 20 -4.788 1.538 -6.702 1.00 0.73 H new ATOM 0 HA CYS A 20 -5.810 1.094 -3.869 1.00 0.65 H new ATOM 0 HB2 CYS A 20 -5.705 3.217 -5.259 1.00 1.20 H new ATOM 0 HB3 CYS A 20 -6.825 2.443 -6.364 1.00 1.20 H new ATOM 298 N ASN A 21 -8.034 -0.023 -5.654 1.00 0.76 N ATOM 299 CA ASN A 21 -8.876 -1.221 -6.035 1.00 0.77 C ATOM 300 C ASN A 21 -8.355 -2.636 -5.696 1.00 0.71 C ATOM 301 O ASN A 21 -7.793 -3.320 -6.517 1.00 1.50 O ATOM 302 CB ASN A 21 -9.134 -1.041 -7.558 1.00 1.36 C ATOM 303 CG ASN A 21 -7.856 -0.666 -8.297 1.00 1.57 C ATOM 304 OD1 ASN A 21 -6.699 -1.064 -7.908 1.00 1.99 O flip ATOM 305 ND2 ASN A 21 -7.890 0.024 -9.288 1.00 1.50 N flip ATOM 306 OXT ASN A 21 -8.555 -2.975 -4.552 1.00 1.46 O ATOM 0 H ASN A 21 -8.542 0.861 -5.678 1.00 0.76 H new ATOM 0 HA ASN A 21 -9.770 -1.211 -5.411 1.00 0.77 H new ATOM 0 HB2 ASN A 21 -9.538 -1.965 -7.972 1.00 1.36 H new ATOM 0 HB3 ASN A 21 -9.886 -0.267 -7.712 1.00 1.36 H new ATOM 0 HD21 ASN A 21 -8.784 0.367 -9.640 1.00 1.50 H new ATOM 0 HD22 ASN A 21 -7.025 0.263 -9.773 1.00 1.50 H new TER 313 ASN A 21 ATOM 314 N PHE B 1 7.747 12.048 1.181 1.00 2.85 N ATOM 315 CA PHE B 1 7.215 12.398 2.547 1.00 2.66 C ATOM 316 C PHE B 1 8.140 11.847 3.661 1.00 2.73 C ATOM 317 O PHE B 1 8.623 12.633 4.438 1.00 3.39 O ATOM 318 CB PHE B 1 5.726 11.833 2.681 1.00 1.96 C ATOM 319 CG PHE B 1 5.602 10.482 1.983 1.00 2.21 C ATOM 320 CD1 PHE B 1 5.960 9.314 2.611 1.00 2.31 C ATOM 321 CD2 PHE B 1 5.148 10.434 0.682 1.00 3.36 C ATOM 322 CE1 PHE B 1 5.875 8.113 1.954 1.00 2.93 C ATOM 323 CE2 PHE B 1 5.063 9.232 0.022 1.00 4.18 C ATOM 324 CZ PHE B 1 5.430 8.067 0.656 1.00 3.79 C ATOM 0 H1 PHE B 1 7.855 12.916 0.618 1.00 2.85 H new ATOM 0 H2 PHE B 1 8.671 11.581 1.278 1.00 2.85 H new ATOM 0 H3 PHE B 1 7.083 11.406 0.704 1.00 2.85 H new ATOM 0 HA PHE B 1 7.194 13.481 2.666 1.00 2.66 H new ATOM 0 HB2 PHE B 1 5.463 11.730 3.734 1.00 1.96 H new ATOM 0 HB3 PHE B 1 5.022 12.541 2.244 1.00 1.96 H new ATOM 0 HD1 PHE B 1 6.312 9.342 3.632 1.00 2.31 H new ATOM 0 HD2 PHE B 1 4.858 11.345 0.180 1.00 3.36 H new ATOM 0 HE1 PHE B 1 6.159 7.201 2.459 1.00 2.93 H new ATOM 0 HE2 PHE B 1 4.707 9.201 -0.997 1.00 4.18 H new ATOM 0 HZ PHE B 1 5.368 7.123 0.136 1.00 3.79 H new ATOM 336 N VAL B 2 8.377 10.566 3.711 1.00 2.36 N ATOM 337 CA VAL B 2 9.258 9.925 4.750 1.00 2.39 C ATOM 338 C VAL B 2 9.240 8.442 4.339 1.00 1.56 C ATOM 339 O VAL B 2 8.529 8.104 3.405 1.00 1.32 O ATOM 340 CB VAL B 2 8.629 10.160 6.172 1.00 2.49 C ATOM 341 CG1 VAL B 2 7.230 9.526 6.290 1.00 1.44 C ATOM 342 CG2 VAL B 2 9.494 9.522 7.272 1.00 3.19 C ATOM 0 H VAL B 2 7.981 9.901 3.046 1.00 2.36 H new ATOM 0 HA VAL B 2 10.272 10.320 4.804 1.00 2.39 H new ATOM 0 HB VAL B 2 8.569 11.241 6.297 1.00 2.49 H new ATOM 0 HG11 VAL B 2 6.830 9.711 7.287 1.00 1.44 H new ATOM 0 HG12 VAL B 2 6.567 9.967 5.546 1.00 1.44 H new ATOM 0 HG13 VAL B 2 7.302 8.452 6.121 1.00 1.44 H new ATOM 0 HG21 VAL B 2 9.035 9.700 8.245 1.00 3.19 H new ATOM 0 HG22 VAL B 2 9.571 8.449 7.098 1.00 3.19 H new ATOM 0 HG23 VAL B 2 10.490 9.964 7.254 1.00 3.19 H new ATOM 352 N ASN B 3 9.971 7.573 4.962 1.00 2.09 N ATOM 353 CA ASN B 3 9.892 6.167 4.507 1.00 1.50 C ATOM 354 C ASN B 3 8.541 5.483 4.862 1.00 0.13 C ATOM 355 O ASN B 3 7.795 5.971 5.684 1.00 1.18 O ATOM 356 CB ASN B 3 11.088 5.445 5.142 1.00 2.74 C ATOM 357 CG ASN B 3 12.367 5.926 4.510 1.00 3.62 C ATOM 358 OD1 ASN B 3 12.758 7.058 4.627 1.00 4.04 O ATOM 359 ND2 ASN B 3 13.064 5.103 3.819 1.00 4.43 N ATOM 0 H ASN B 3 10.601 7.764 5.741 1.00 2.09 H new ATOM 0 HA ASN B 3 9.933 6.121 3.419 1.00 1.50 H new ATOM 0 HB2 ASN B 3 11.109 5.632 6.216 1.00 2.74 H new ATOM 0 HB3 ASN B 3 10.988 4.368 5.008 1.00 2.74 H new ATOM 0 HD21 ASN B 3 13.932 5.412 3.381 1.00 4.43 H new ATOM 0 HD22 ASN B 3 12.751 4.139 3.707 1.00 4.43 H new ATOM 366 N GLN B 4 8.239 4.367 4.250 1.00 0.88 N ATOM 367 CA GLN B 4 6.927 3.686 4.576 1.00 1.99 C ATOM 368 C GLN B 4 6.898 2.134 4.667 1.00 1.38 C ATOM 369 O GLN B 4 6.151 1.639 5.476 1.00 1.86 O ATOM 370 CB GLN B 4 5.884 4.177 3.527 1.00 3.76 C ATOM 371 CG GLN B 4 4.489 4.391 4.249 1.00 4.83 C ATOM 372 CD GLN B 4 4.234 5.838 4.668 1.00 5.30 C ATOM 373 OE1 GLN B 4 3.210 6.412 4.386 1.00 6.72 O ATOM 374 NE2 GLN B 4 5.086 6.523 5.336 1.00 4.35 N ATOM 0 H GLN B 4 8.820 3.899 3.554 1.00 0.88 H new ATOM 0 HA GLN B 4 6.705 3.975 5.603 1.00 1.99 H new ATOM 0 HB2 GLN B 4 6.219 5.109 3.071 1.00 3.76 H new ATOM 0 HB3 GLN B 4 5.785 3.446 2.724 1.00 3.76 H new ATOM 0 HG2 GLN B 4 3.690 4.069 3.581 1.00 4.83 H new ATOM 0 HG3 GLN B 4 4.444 3.753 5.131 1.00 4.83 H new ATOM 0 HE21 GLN B 4 5.975 6.104 5.610 1.00 4.35 H new ATOM 0 HE22 GLN B 4 4.876 7.487 5.594 1.00 4.35 H new ATOM 383 N HIS B 5 7.680 1.457 3.857 1.00 0.94 N ATOM 384 CA HIS B 5 7.789 -0.064 3.792 1.00 0.61 C ATOM 385 C HIS B 5 6.789 -0.829 4.742 1.00 0.71 C ATOM 386 O HIS B 5 6.881 -0.795 5.955 1.00 0.99 O ATOM 387 CB HIS B 5 9.238 -0.448 4.133 1.00 0.43 C ATOM 388 CG HIS B 5 10.203 0.662 3.769 1.00 0.72 C ATOM 389 ND1 HIS B 5 11.016 0.628 2.787 1.00 0.95 N ATOM 390 CD2 HIS B 5 10.423 1.890 4.345 1.00 1.45 C ATOM 391 CE1 HIS B 5 11.691 1.724 2.731 1.00 1.40 C ATOM 392 NE2 HIS B 5 11.357 2.547 3.686 1.00 1.85 N ATOM 0 H HIS B 5 8.294 1.921 3.188 1.00 0.94 H new ATOM 0 HA HIS B 5 7.513 -0.369 2.783 1.00 0.61 H new ATOM 0 HB2 HIS B 5 9.317 -0.667 5.198 1.00 0.43 H new ATOM 0 HB3 HIS B 5 9.510 -1.359 3.599 1.00 0.43 H new ATOM 0 HD1 HIS B 5 11.117 -0.154 2.140 1.00 0.95 H new ATOM 0 HD2 HIS B 5 9.904 2.264 5.215 1.00 1.45 H new ATOM 0 HE1 HIS B 5 12.442 1.935 1.984 1.00 1.40 H new ATOM 400 N LEU B 6 5.861 -1.528 4.164 1.00 0.67 N ATOM 401 CA LEU B 6 4.831 -2.271 4.961 1.00 0.88 C ATOM 402 C LEU B 6 4.667 -3.820 4.954 1.00 1.02 C ATOM 403 O LEU B 6 3.779 -4.302 5.632 1.00 1.43 O ATOM 404 CB LEU B 6 3.508 -1.577 4.562 1.00 0.94 C ATOM 405 CG LEU B 6 3.584 -0.033 4.522 1.00 0.66 C ATOM 406 CD1 LEU B 6 4.043 0.438 3.137 1.00 0.90 C ATOM 407 CD2 LEU B 6 2.190 0.523 4.699 1.00 0.51 C ATOM 0 H LEU B 6 5.763 -1.623 3.153 1.00 0.67 H new ATOM 0 HA LEU B 6 5.186 -2.206 5.990 1.00 0.88 H new ATOM 0 HB2 LEU B 6 3.203 -1.939 3.580 1.00 0.94 H new ATOM 0 HB3 LEU B 6 2.730 -1.872 5.266 1.00 0.94 H new ATOM 0 HG LEU B 6 4.272 0.298 5.300 1.00 0.66 H new ATOM 0 HD11 LEU B 6 4.093 1.527 3.121 1.00 0.90 H new ATOM 0 HD12 LEU B 6 5.029 0.027 2.921 1.00 0.90 H new ATOM 0 HD13 LEU B 6 3.334 0.096 2.383 1.00 0.90 H new ATOM 0 HD21 LEU B 6 2.227 1.612 4.673 1.00 0.51 H new ATOM 0 HD22 LEU B 6 1.549 0.162 3.894 1.00 0.51 H new ATOM 0 HD23 LEU B 6 1.787 0.196 5.658 1.00 0.51 H new ATOM 419 N CYS B 7 5.468 -4.557 4.234 1.00 1.02 N ATOM 420 CA CYS B 7 5.358 -6.073 4.172 1.00 1.12 C ATOM 421 C CYS B 7 4.399 -6.861 5.147 1.00 1.37 C ATOM 422 O CYS B 7 4.817 -7.429 6.137 1.00 2.52 O ATOM 423 CB CYS B 7 6.788 -6.645 4.325 1.00 1.10 C ATOM 424 SG CYS B 7 8.001 -6.348 3.022 1.00 1.19 S ATOM 0 H CYS B 7 6.222 -4.174 3.664 1.00 1.02 H new ATOM 0 HA CYS B 7 4.866 -6.235 3.213 1.00 1.12 H new ATOM 0 HB2 CYS B 7 7.201 -6.251 5.253 1.00 1.10 H new ATOM 0 HB3 CYS B 7 6.698 -7.724 4.449 1.00 1.10 H new ATOM 429 N GLY B 8 3.126 -6.886 4.848 1.00 0.43 N ATOM 430 CA GLY B 8 2.120 -7.622 5.725 1.00 0.55 C ATOM 431 C GLY B 8 0.991 -6.710 6.197 1.00 0.46 C ATOM 432 O GLY B 8 0.558 -5.865 5.437 1.00 0.45 O ATOM 0 H GLY B 8 2.721 -6.429 4.031 1.00 0.43 H new ATOM 0 HA2 GLY B 8 1.700 -8.460 5.168 1.00 0.55 H new ATOM 0 HA3 GLY B 8 2.633 -8.040 6.591 1.00 0.55 H new ATOM 436 N SER B 9 0.529 -6.905 7.408 1.00 0.42 N ATOM 437 CA SER B 9 -0.587 -6.050 7.980 1.00 0.30 C ATOM 438 C SER B 9 -0.436 -4.593 7.530 1.00 0.29 C ATOM 439 O SER B 9 -1.124 -4.150 6.641 1.00 0.38 O ATOM 440 CB SER B 9 -0.553 -6.112 9.519 1.00 0.30 C ATOM 441 OG SER B 9 -0.527 -7.515 9.788 1.00 0.75 O ATOM 0 H SER B 9 0.875 -7.626 8.041 1.00 0.42 H new ATOM 0 HA SER B 9 -1.539 -6.436 7.615 1.00 0.30 H new ATOM 0 HB2 SER B 9 0.325 -5.608 9.923 1.00 0.30 H new ATOM 0 HB3 SER B 9 -1.427 -5.633 9.961 1.00 0.30 H new ATOM 0 HG SER B 9 -0.502 -7.662 10.757 1.00 0.75 H new ATOM 447 N HIS B 10 0.476 -3.887 8.144 1.00 0.33 N ATOM 448 CA HIS B 10 0.749 -2.449 7.813 1.00 0.32 C ATOM 449 C HIS B 10 0.396 -2.073 6.341 1.00 0.31 C ATOM 450 O HIS B 10 -0.237 -1.083 6.032 1.00 0.29 O ATOM 451 CB HIS B 10 2.262 -2.196 8.114 1.00 0.39 C ATOM 452 CG HIS B 10 2.522 -0.696 8.104 1.00 0.37 C ATOM 453 ND1 HIS B 10 3.614 -0.102 7.759 1.00 0.57 N ATOM 454 CD2 HIS B 10 1.672 0.326 8.458 1.00 1.05 C ATOM 455 CE1 HIS B 10 3.463 1.182 7.886 1.00 1.14 C ATOM 456 NE2 HIS B 10 2.268 1.491 8.319 1.00 1.51 N ATOM 0 H HIS B 10 1.066 -4.258 8.889 1.00 0.33 H new ATOM 0 HA HIS B 10 0.107 -1.812 8.422 1.00 0.32 H new ATOM 0 HB2 HIS B 10 2.530 -2.619 9.082 1.00 0.39 H new ATOM 0 HB3 HIS B 10 2.883 -2.691 7.368 1.00 0.39 H new ATOM 0 HD2 HIS B 10 0.657 0.191 8.802 1.00 1.05 H new ATOM 0 HE1 HIS B 10 4.231 1.907 7.661 1.00 1.14 H new ATOM 0 HE2 HIS B 10 1.887 2.419 8.505 1.00 1.51 H new ATOM 464 N LEU B 11 0.842 -2.935 5.474 1.00 0.38 N ATOM 465 CA LEU B 11 0.642 -2.805 3.996 1.00 0.47 C ATOM 466 C LEU B 11 -0.816 -2.959 3.573 1.00 0.47 C ATOM 467 O LEU B 11 -1.427 -2.084 2.967 1.00 0.55 O ATOM 468 CB LEU B 11 1.555 -3.891 3.368 1.00 0.59 C ATOM 469 CG LEU B 11 1.857 -3.564 1.938 1.00 0.72 C ATOM 470 CD1 LEU B 11 3.143 -4.278 1.545 1.00 0.95 C ATOM 471 CD2 LEU B 11 0.774 -4.121 1.036 1.00 0.74 C ATOM 0 H LEU B 11 1.365 -3.769 5.741 1.00 0.38 H new ATOM 0 HA LEU B 11 0.905 -1.805 3.652 1.00 0.47 H new ATOM 0 HB2 LEU B 11 2.484 -3.964 3.934 1.00 0.59 H new ATOM 0 HB3 LEU B 11 1.067 -4.864 3.429 1.00 0.59 H new ATOM 0 HG LEU B 11 1.930 -2.481 1.834 1.00 0.72 H new ATOM 0 HD11 LEU B 11 3.381 -4.053 0.505 1.00 0.95 H new ATOM 0 HD12 LEU B 11 3.957 -3.939 2.185 1.00 0.95 H new ATOM 0 HD13 LEU B 11 3.012 -5.354 1.662 1.00 0.95 H new ATOM 0 HD21 LEU B 11 1.004 -3.877 -0.001 1.00 0.74 H new ATOM 0 HD22 LEU B 11 0.725 -5.204 1.152 1.00 0.74 H new ATOM 0 HD23 LEU B 11 -0.187 -3.683 1.307 1.00 0.74 H new ATOM 483 N VAL B 12 -1.347 -4.099 3.920 1.00 0.44 N ATOM 484 CA VAL B 12 -2.768 -4.314 3.532 1.00 0.41 C ATOM 485 C VAL B 12 -3.553 -3.178 4.212 1.00 0.35 C ATOM 486 O VAL B 12 -4.383 -2.577 3.564 1.00 0.37 O ATOM 487 CB VAL B 12 -3.187 -5.757 3.983 1.00 0.41 C ATOM 488 CG1 VAL B 12 -3.445 -5.907 5.482 1.00 2.09 C ATOM 489 CG2 VAL B 12 -4.432 -6.202 3.216 1.00 1.97 C ATOM 0 H VAL B 12 -0.888 -4.855 4.428 1.00 0.44 H new ATOM 0 HA VAL B 12 -2.960 -4.274 2.460 1.00 0.41 H new ATOM 0 HB VAL B 12 -2.331 -6.391 3.754 1.00 0.41 H new ATOM 0 HG11 VAL B 12 -3.729 -6.936 5.701 1.00 2.09 H new ATOM 0 HG12 VAL B 12 -2.540 -5.655 6.034 1.00 2.09 H new ATOM 0 HG13 VAL B 12 -4.251 -5.237 5.781 1.00 2.09 H new ATOM 0 HG21 VAL B 12 -4.717 -7.205 3.535 1.00 1.97 H new ATOM 0 HG22 VAL B 12 -5.250 -5.511 3.418 1.00 1.97 H new ATOM 0 HG23 VAL B 12 -4.218 -6.208 2.147 1.00 1.97 H new ATOM 499 N GLU B 13 -3.278 -2.904 5.462 1.00 0.32 N ATOM 500 CA GLU B 13 -3.959 -1.801 6.230 1.00 0.32 C ATOM 501 C GLU B 13 -3.905 -0.550 5.354 1.00 0.41 C ATOM 502 O GLU B 13 -4.893 0.033 4.949 1.00 0.46 O ATOM 503 CB GLU B 13 -3.207 -1.520 7.549 1.00 0.45 C ATOM 504 CG GLU B 13 -3.785 -2.379 8.691 1.00 0.64 C ATOM 505 CD GLU B 13 -2.936 -3.597 9.016 1.00 1.42 C ATOM 506 OE1 GLU B 13 -1.903 -3.361 9.618 1.00 1.59 O ATOM 507 OE2 GLU B 13 -3.348 -4.683 8.656 1.00 2.30 O ATOM 0 H GLU B 13 -2.584 -3.416 6.007 1.00 0.32 H new ATOM 0 HA GLU B 13 -4.984 -2.083 6.471 1.00 0.32 H new ATOM 0 HB2 GLU B 13 -2.146 -1.737 7.423 1.00 0.45 H new ATOM 0 HB3 GLU B 13 -3.288 -0.463 7.803 1.00 0.45 H new ATOM 0 HG2 GLU B 13 -3.883 -1.764 9.585 1.00 0.64 H new ATOM 0 HG3 GLU B 13 -4.788 -2.706 8.418 1.00 0.64 H new ATOM 514 N ALA B 14 -2.698 -0.156 5.077 1.00 0.49 N ATOM 515 CA ALA B 14 -2.453 1.036 4.232 1.00 0.66 C ATOM 516 C ALA B 14 -3.474 1.138 3.122 1.00 0.64 C ATOM 517 O ALA B 14 -4.281 2.032 3.021 1.00 0.69 O ATOM 518 CB ALA B 14 -1.133 0.954 3.549 1.00 0.86 C ATOM 0 H ALA B 14 -1.853 -0.622 5.409 1.00 0.49 H new ATOM 0 HA ALA B 14 -2.503 1.892 4.905 1.00 0.66 H new ATOM 0 HB1 ALA B 14 -0.984 1.844 2.937 1.00 0.86 H new ATOM 0 HB2 ALA B 14 -0.341 0.890 4.295 1.00 0.86 H new ATOM 0 HB3 ALA B 14 -1.106 0.068 2.914 1.00 0.86 H new ATOM 524 N LEU B 15 -3.391 0.145 2.297 1.00 0.69 N ATOM 525 CA LEU B 15 -4.310 0.101 1.156 1.00 0.86 C ATOM 526 C LEU B 15 -5.778 0.121 1.582 1.00 0.69 C ATOM 527 O LEU B 15 -6.538 0.884 1.028 1.00 0.79 O ATOM 528 CB LEU B 15 -3.812 -1.121 0.417 1.00 1.05 C ATOM 529 CG LEU B 15 -2.554 -0.606 -0.323 1.00 0.50 C ATOM 530 CD1 LEU B 15 -1.505 -1.697 -0.449 1.00 1.17 C ATOM 531 CD2 LEU B 15 -3.023 -0.117 -1.667 1.00 0.53 C ATOM 0 H LEU B 15 -2.731 -0.629 2.366 1.00 0.69 H new ATOM 0 HA LEU B 15 -4.305 0.976 0.506 1.00 0.86 H new ATOM 0 HB2 LEU B 15 -3.570 -1.934 1.102 1.00 1.05 H new ATOM 0 HB3 LEU B 15 -4.560 -1.502 -0.279 1.00 1.05 H new ATOM 0 HG LEU B 15 -2.072 0.201 0.230 1.00 0.50 H new ATOM 0 HD11 LEU B 15 -0.633 -1.305 -0.973 1.00 1.17 H new ATOM 0 HD12 LEU B 15 -1.210 -2.034 0.545 1.00 1.17 H new ATOM 0 HD13 LEU B 15 -1.918 -2.536 -1.009 1.00 1.17 H new ATOM 0 HD21 LEU B 15 -2.172 0.260 -2.234 1.00 0.53 H new ATOM 0 HD22 LEU B 15 -3.487 -0.939 -2.212 1.00 0.53 H new ATOM 0 HD23 LEU B 15 -3.750 0.683 -1.530 1.00 0.53 H new ATOM 543 N TYR B 16 -6.101 -0.712 2.522 1.00 0.50 N ATOM 544 CA TYR B 16 -7.449 -0.912 3.156 1.00 0.50 C ATOM 545 C TYR B 16 -8.170 0.386 3.551 1.00 0.40 C ATOM 546 O TYR B 16 -9.340 0.623 3.357 1.00 0.51 O ATOM 547 CB TYR B 16 -7.264 -1.738 4.434 1.00 0.53 C ATOM 548 CG TYR B 16 -7.546 -3.223 4.384 1.00 1.09 C ATOM 549 CD1 TYR B 16 -8.568 -3.770 3.655 1.00 1.19 C ATOM 550 CD2 TYR B 16 -6.745 -4.045 5.139 1.00 2.68 C ATOM 551 CE1 TYR B 16 -8.775 -5.130 3.689 1.00 1.69 C ATOM 552 CE2 TYR B 16 -6.954 -5.394 5.172 1.00 3.30 C ATOM 553 CZ TYR B 16 -7.972 -5.951 4.447 1.00 2.52 C ATOM 554 OH TYR B 16 -8.181 -7.309 4.481 1.00 3.25 O ATOM 0 H TYR B 16 -5.404 -1.337 2.926 1.00 0.50 H new ATOM 0 HA TYR B 16 -8.065 -1.405 2.404 1.00 0.50 H new ATOM 0 HB2 TYR B 16 -6.234 -1.608 4.766 1.00 0.53 H new ATOM 0 HB3 TYR B 16 -7.904 -1.305 5.203 1.00 0.53 H new ATOM 0 HD1 TYR B 16 -9.208 -3.138 3.057 1.00 1.19 H new ATOM 0 HD2 TYR B 16 -5.938 -3.618 5.715 1.00 2.68 H new ATOM 0 HE1 TYR B 16 -9.580 -5.560 3.112 1.00 1.69 H new ATOM 0 HE2 TYR B 16 -6.314 -6.023 5.772 1.00 3.30 H new ATOM 0 HH TYR B 16 -7.517 -7.728 5.068 1.00 3.25 H new ATOM 564 N LEU B 17 -7.379 1.205 4.131 1.00 0.31 N ATOM 565 CA LEU B 17 -7.850 2.533 4.626 1.00 0.35 C ATOM 566 C LEU B 17 -7.526 3.692 3.765 1.00 0.52 C ATOM 567 O LEU B 17 -8.388 4.474 3.426 1.00 0.59 O ATOM 568 CB LEU B 17 -7.218 2.860 5.952 1.00 0.34 C ATOM 569 CG LEU B 17 -7.001 1.647 6.759 1.00 0.85 C ATOM 570 CD1 LEU B 17 -6.259 2.004 8.040 1.00 0.85 C ATOM 571 CD2 LEU B 17 -8.327 0.977 7.134 1.00 1.40 C ATOM 0 H LEU B 17 -6.390 1.020 4.297 1.00 0.31 H new ATOM 0 HA LEU B 17 -8.932 2.407 4.662 1.00 0.35 H new ATOM 0 HB2 LEU B 17 -6.266 3.365 5.788 1.00 0.34 H new ATOM 0 HB3 LEU B 17 -7.856 3.554 6.500 1.00 0.34 H new ATOM 0 HG LEU B 17 -6.414 0.953 6.158 1.00 0.85 H new ATOM 0 HD11 LEU B 17 -6.102 1.103 8.633 1.00 0.85 H new ATOM 0 HD12 LEU B 17 -5.295 2.447 7.791 1.00 0.85 H new ATOM 0 HD13 LEU B 17 -6.849 2.718 8.615 1.00 0.85 H new ATOM 0 HD21 LEU B 17 -8.129 0.085 7.729 1.00 1.40 H new ATOM 0 HD22 LEU B 17 -8.935 1.672 7.713 1.00 1.40 H new ATOM 0 HD23 LEU B 17 -8.862 0.696 6.227 1.00 1.40 H new ATOM 583 N VAL B 18 -6.267 3.761 3.438 1.00 0.63 N ATOM 584 CA VAL B 18 -5.870 4.895 2.605 1.00 0.83 C ATOM 585 C VAL B 18 -6.761 4.902 1.350 1.00 0.79 C ATOM 586 O VAL B 18 -7.182 5.925 0.854 1.00 0.89 O ATOM 587 CB VAL B 18 -4.341 4.804 2.214 1.00 0.96 C ATOM 588 CG1 VAL B 18 -3.972 5.998 1.297 1.00 1.08 C ATOM 589 CG2 VAL B 18 -3.464 4.970 3.480 1.00 1.07 C ATOM 0 H VAL B 18 -5.533 3.105 3.704 1.00 0.63 H new ATOM 0 HA VAL B 18 -6.001 5.825 3.158 1.00 0.83 H new ATOM 0 HB VAL B 18 -4.173 3.843 1.728 1.00 0.96 H new ATOM 0 HG11 VAL B 18 -2.918 5.937 1.026 1.00 1.08 H new ATOM 0 HG12 VAL B 18 -4.581 5.965 0.394 1.00 1.08 H new ATOM 0 HG13 VAL B 18 -4.157 6.933 1.825 1.00 1.08 H new ATOM 0 HG21 VAL B 18 -2.411 4.906 3.204 1.00 1.07 H new ATOM 0 HG22 VAL B 18 -3.662 5.940 3.935 1.00 1.07 H new ATOM 0 HG23 VAL B 18 -3.701 4.180 4.193 1.00 1.07 H new ATOM 599 N CYS B 19 -6.998 3.697 0.894 1.00 0.67 N ATOM 600 CA CYS B 19 -7.848 3.479 -0.313 1.00 0.57 C ATOM 601 C CYS B 19 -8.904 2.346 -0.224 1.00 0.38 C ATOM 602 O CYS B 19 -9.782 2.339 -1.033 1.00 0.48 O ATOM 603 CB CYS B 19 -6.853 3.236 -1.494 1.00 0.79 C ATOM 604 SG CYS B 19 -7.035 4.293 -2.952 1.00 0.90 S ATOM 0 H CYS B 19 -6.632 2.843 1.315 1.00 0.67 H new ATOM 0 HA CYS B 19 -8.475 4.361 -0.445 1.00 0.57 H new ATOM 0 HB2 CYS B 19 -5.839 3.356 -1.113 1.00 0.79 H new ATOM 0 HB3 CYS B 19 -6.953 2.199 -1.813 1.00 0.79 H new ATOM 609 N GLY B 20 -8.903 1.382 0.671 1.00 0.43 N ATOM 610 CA GLY B 20 -9.963 0.252 0.712 1.00 0.51 C ATOM 611 C GLY B 20 -11.362 0.563 0.309 1.00 0.45 C ATOM 612 O GLY B 20 -11.963 -0.244 -0.366 1.00 0.57 O ATOM 0 H GLY B 20 -8.201 1.308 1.407 1.00 0.43 H new ATOM 0 HA2 GLY B 20 -9.608 -0.556 0.073 1.00 0.51 H new ATOM 0 HA3 GLY B 20 -9.992 -0.136 1.730 1.00 0.51 H new ATOM 616 N GLU B 21 -11.799 1.688 0.768 1.00 0.75 N ATOM 617 CA GLU B 21 -13.156 2.226 0.488 1.00 1.18 C ATOM 618 C GLU B 21 -13.298 2.342 -1.093 1.00 1.41 C ATOM 619 O GLU B 21 -13.246 3.392 -1.706 1.00 2.69 O ATOM 620 CB GLU B 21 -13.136 3.541 1.322 1.00 1.26 C ATOM 621 CG GLU B 21 -14.586 4.135 1.298 1.00 1.66 C ATOM 622 CD GLU B 21 -15.572 3.201 1.994 1.00 1.58 C ATOM 623 OE1 GLU B 21 -15.528 3.195 3.210 1.00 1.54 O ATOM 624 OE2 GLU B 21 -16.298 2.554 1.263 1.00 2.72 O ATOM 0 H GLU B 21 -11.238 2.297 1.364 1.00 0.75 H new ATOM 0 HA GLU B 21 -14.033 1.644 0.770 1.00 1.18 H new ATOM 0 HB2 GLU B 21 -12.820 3.341 2.346 1.00 1.26 H new ATOM 0 HB3 GLU B 21 -12.424 4.251 0.902 1.00 1.26 H new ATOM 0 HG2 GLU B 21 -14.592 5.108 1.790 1.00 1.66 H new ATOM 0 HG3 GLU B 21 -14.899 4.297 0.267 1.00 1.66 H new ATOM 631 N ARG B 22 -13.464 1.188 -1.708 1.00 0.44 N ATOM 632 CA ARG B 22 -13.602 0.984 -3.216 1.00 0.42 C ATOM 633 C ARG B 22 -13.616 -0.518 -3.687 1.00 0.29 C ATOM 634 O ARG B 22 -14.652 -1.070 -4.000 1.00 0.35 O ATOM 635 CB ARG B 22 -12.410 1.671 -3.933 1.00 0.76 C ATOM 636 CG ARG B 22 -11.182 1.279 -3.086 1.00 1.80 C ATOM 637 CD ARG B 22 -9.879 1.087 -3.797 1.00 2.42 C ATOM 638 NE ARG B 22 -9.283 -0.272 -3.411 1.00 3.32 N ATOM 639 CZ ARG B 22 -8.262 -0.427 -2.681 1.00 4.25 C ATOM 640 NH1 ARG B 22 -8.263 0.261 -1.664 1.00 4.65 N ATOM 641 NH2 ARG B 22 -7.343 -1.215 -2.979 1.00 5.06 N ATOM 0 H ARG B 22 -13.514 0.309 -1.193 1.00 0.44 H new ATOM 0 HA ARG B 22 -14.570 1.414 -3.473 1.00 0.42 H new ATOM 0 HB2 ARG B 22 -12.311 1.325 -4.962 1.00 0.76 H new ATOM 0 HB3 ARG B 22 -12.538 2.753 -3.972 1.00 0.76 H new ATOM 0 HG2 ARG B 22 -11.039 2.048 -2.326 1.00 1.80 H new ATOM 0 HG3 ARG B 22 -11.418 0.353 -2.562 1.00 1.80 H new ATOM 0 HD2 ARG B 22 -10.030 1.137 -4.875 1.00 2.42 H new ATOM 0 HD3 ARG B 22 -9.187 1.888 -3.534 1.00 2.42 H new ATOM 0 HE ARG B 22 -9.742 -1.110 -3.768 1.00 3.32 H new ATOM 0 HH11 ARG B 22 -9.045 0.887 -1.473 1.00 4.65 H new ATOM 0 HH12 ARG B 22 -7.482 0.206 -1.011 1.00 4.65 H new ATOM 0 HH21 ARG B 22 -7.399 -1.762 -3.838 1.00 5.06 H new ATOM 0 HH22 ARG B 22 -6.535 -1.312 -2.364 1.00 5.06 H new ATOM 655 N GLY B 23 -12.461 -1.152 -3.739 1.00 0.40 N ATOM 656 CA GLY B 23 -12.333 -2.594 -4.176 1.00 0.37 C ATOM 657 C GLY B 23 -11.177 -3.117 -3.363 1.00 0.24 C ATOM 658 O GLY B 23 -10.583 -2.301 -2.684 1.00 0.82 O ATOM 0 H GLY B 23 -11.573 -0.718 -3.489 1.00 0.40 H new ATOM 0 HA2 GLY B 23 -13.247 -3.154 -3.978 1.00 0.37 H new ATOM 0 HA3 GLY B 23 -12.137 -2.672 -5.245 1.00 0.37 H new ATOM 662 N PHE B 24 -10.834 -4.370 -3.367 1.00 1.10 N ATOM 663 CA PHE B 24 -9.652 -4.696 -2.509 1.00 1.03 C ATOM 664 C PHE B 24 -8.726 -5.890 -2.871 1.00 1.03 C ATOM 665 O PHE B 24 -8.909 -6.992 -2.388 1.00 1.27 O ATOM 666 CB PHE B 24 -10.166 -4.840 -1.036 1.00 1.38 C ATOM 667 CG PHE B 24 -8.943 -4.285 -0.318 1.00 1.25 C ATOM 668 CD1 PHE B 24 -8.730 -2.926 -0.355 1.00 1.36 C ATOM 669 CD2 PHE B 24 -8.034 -5.097 0.295 1.00 1.36 C ATOM 670 CE1 PHE B 24 -7.621 -2.371 0.204 1.00 1.40 C ATOM 671 CE2 PHE B 24 -6.917 -4.547 0.862 1.00 1.19 C ATOM 672 CZ PHE B 24 -6.709 -3.190 0.816 1.00 1.11 C ATOM 0 H PHE B 24 -11.274 -5.134 -3.880 1.00 1.10 H new ATOM 0 HA PHE B 24 -8.974 -3.861 -2.683 1.00 1.03 H new ATOM 0 HB2 PHE B 24 -11.069 -4.261 -0.844 1.00 1.38 H new ATOM 0 HB3 PHE B 24 -10.385 -5.872 -0.763 1.00 1.38 H new ATOM 0 HD1 PHE B 24 -9.457 -2.288 -0.837 1.00 1.36 H new ATOM 0 HD2 PHE B 24 -8.195 -6.164 0.332 1.00 1.36 H new ATOM 0 HE1 PHE B 24 -7.462 -1.303 0.166 1.00 1.40 H new ATOM 0 HE2 PHE B 24 -6.194 -5.184 1.349 1.00 1.19 H new ATOM 0 HZ PHE B 24 -5.822 -2.767 1.264 1.00 1.11 H new ATOM 682 N TYR B 25 -7.751 -5.660 -3.706 1.00 1.04 N ATOM 683 CA TYR B 25 -6.772 -6.740 -4.136 1.00 1.25 C ATOM 684 C TYR B 25 -5.914 -7.421 -3.010 1.00 0.59 C ATOM 685 O TYR B 25 -4.862 -7.977 -3.263 1.00 0.82 O ATOM 686 CB TYR B 25 -5.838 -6.088 -5.196 1.00 1.79 C ATOM 687 CG TYR B 25 -4.819 -5.097 -4.581 1.00 2.01 C ATOM 688 CD1 TYR B 25 -5.227 -3.811 -4.312 1.00 2.26 C ATOM 689 CD2 TYR B 25 -3.499 -5.449 -4.302 1.00 2.77 C ATOM 690 CE1 TYR B 25 -4.348 -2.891 -3.785 1.00 2.69 C ATOM 691 CE2 TYR B 25 -2.624 -4.498 -3.770 1.00 2.99 C ATOM 692 CZ TYR B 25 -3.063 -3.247 -3.531 1.00 2.74 C ATOM 693 OH TYR B 25 -2.181 -2.320 -3.074 1.00 3.23 O ATOM 0 H TYR B 25 -7.575 -4.748 -4.128 1.00 1.04 H new ATOM 0 HA TYR B 25 -7.370 -7.569 -4.515 1.00 1.25 H new ATOM 0 HB2 TYR B 25 -5.298 -6.872 -5.727 1.00 1.79 H new ATOM 0 HB3 TYR B 25 -6.446 -5.564 -5.934 1.00 1.79 H new ATOM 0 HD1 TYR B 25 -6.247 -3.520 -4.516 1.00 2.26 H new ATOM 0 HD2 TYR B 25 -3.154 -6.454 -4.496 1.00 2.77 H new ATOM 0 HE1 TYR B 25 -4.681 -1.886 -3.574 1.00 2.69 H new ATOM 0 HE2 TYR B 25 -1.601 -4.765 -3.551 1.00 2.99 H new ATOM 0 HH TYR B 25 -1.365 -2.349 -3.616 1.00 3.23 H new ATOM 703 N THR B 26 -6.367 -7.410 -1.784 1.00 1.08 N ATOM 704 CA THR B 26 -5.621 -8.025 -0.602 1.00 1.51 C ATOM 705 C THR B 26 -4.064 -7.993 -0.730 1.00 1.64 C ATOM 706 O THR B 26 -3.410 -9.019 -0.717 1.00 2.11 O ATOM 707 CB THR B 26 -6.048 -9.508 -0.405 1.00 1.82 C ATOM 708 OG1 THR B 26 -5.586 -10.215 -1.545 1.00 1.67 O ATOM 709 CG2 THR B 26 -7.537 -9.693 -0.572 1.00 1.77 C ATOM 0 H THR B 26 -7.258 -6.987 -1.526 1.00 1.08 H new ATOM 0 HA THR B 26 -5.894 -7.405 0.252 1.00 1.51 H new ATOM 0 HB THR B 26 -5.685 -9.821 0.574 1.00 1.82 H new ATOM 0 HG1 THR B 26 -5.965 -11.119 -1.545 1.00 1.67 H new ATOM 0 HG21 THR B 26 -7.792 -10.743 -0.426 1.00 1.77 H new ATOM 0 HG22 THR B 26 -8.064 -9.086 0.164 1.00 1.77 H new ATOM 0 HG23 THR B 26 -7.832 -9.384 -1.575 1.00 1.77 H new ATOM 717 N PRO B 27 -3.522 -6.802 -0.860 1.00 1.58 N ATOM 718 CA PRO B 27 -2.056 -6.502 -0.907 1.00 1.91 C ATOM 719 C PRO B 27 -0.958 -7.563 -0.548 1.00 1.91 C ATOM 720 O PRO B 27 -0.847 -8.040 0.565 1.00 2.44 O ATOM 721 CB PRO B 27 -1.996 -5.231 -0.047 1.00 2.44 C ATOM 722 CG PRO B 27 -3.442 -4.610 -0.086 1.00 2.61 C ATOM 723 CD PRO B 27 -4.277 -5.526 -0.968 1.00 1.97 C ATOM 0 HA PRO B 27 -1.750 -6.439 -1.951 1.00 1.91 H new ATOM 0 HB2 PRO B 27 -1.700 -5.466 0.975 1.00 2.44 H new ATOM 0 HB3 PRO B 27 -1.260 -4.529 -0.439 1.00 2.44 H new ATOM 0 HG2 PRO B 27 -3.864 -4.545 0.917 1.00 2.61 H new ATOM 0 HG3 PRO B 27 -3.419 -3.597 -0.489 1.00 2.61 H new ATOM 0 HD2 PRO B 27 -5.301 -5.623 -0.607 1.00 1.97 H new ATOM 0 HD3 PRO B 27 -4.334 -5.168 -1.996 1.00 1.97 H new ATOM 731 N LYS B 28 -0.169 -7.896 -1.536 1.00 1.57 N ATOM 732 CA LYS B 28 0.941 -8.861 -1.477 1.00 1.47 C ATOM 733 C LYS B 28 2.289 -8.251 -1.968 1.00 1.77 C ATOM 734 O LYS B 28 2.467 -7.060 -2.125 1.00 2.77 O ATOM 735 CB LYS B 28 0.527 -10.089 -2.353 1.00 1.19 C ATOM 736 CG LYS B 28 -0.904 -10.560 -2.031 1.00 2.25 C ATOM 737 CD LYS B 28 -0.917 -11.066 -0.564 1.00 2.98 C ATOM 738 CE LYS B 28 -2.311 -11.367 0.026 1.00 4.64 C ATOM 739 NZ LYS B 28 -3.274 -11.625 -1.091 1.00 4.91 N ATOM 0 H LYS B 28 -0.275 -7.487 -2.465 1.00 1.57 H new ATOM 0 HA LYS B 28 1.115 -9.157 -0.443 1.00 1.47 H new ATOM 0 HB2 LYS B 28 0.594 -9.823 -3.408 1.00 1.19 H new ATOM 0 HB3 LYS B 28 1.226 -10.908 -2.186 1.00 1.19 H new ATOM 0 HG2 LYS B 28 -1.613 -9.743 -2.160 1.00 2.25 H new ATOM 0 HG3 LYS B 28 -1.207 -11.355 -2.712 1.00 2.25 H new ATOM 0 HD2 LYS B 28 -0.314 -11.972 -0.506 1.00 2.98 H new ATOM 0 HD3 LYS B 28 -0.430 -10.319 0.063 1.00 2.98 H new ATOM 0 HE2 LYS B 28 -2.260 -12.233 0.686 1.00 4.64 H new ATOM 0 HE3 LYS B 28 -2.653 -10.526 0.630 1.00 4.64 H new ATOM 0 HZ1 LYS B 28 -3.970 -12.338 -0.792 1.00 4.91 H new ATOM 0 HZ2 LYS B 28 -3.766 -10.742 -1.336 1.00 4.91 H new ATOM 0 HZ3 LYS B 28 -2.756 -11.974 -1.922 1.00 4.91 H new ATOM 753 N THR B 29 3.153 -9.178 -2.179 1.00 0.83 N ATOM 754 CA THR B 29 4.552 -9.072 -2.654 1.00 0.73 C ATOM 755 C THR B 29 4.909 -10.495 -3.178 1.00 0.77 C ATOM 756 O THR B 29 5.871 -10.593 -3.914 1.00 1.27 O ATOM 757 CB THR B 29 5.506 -8.657 -1.495 1.00 1.59 C ATOM 758 OG1 THR B 29 6.778 -8.540 -2.108 1.00 2.32 O ATOM 759 CG2 THR B 29 5.813 -9.771 -0.531 1.00 1.14 C ATOM 760 OXT THR B 29 4.196 -11.419 -2.804 1.00 1.41 O ATOM 0 H THR B 29 2.902 -10.153 -2.015 1.00 0.83 H new ATOM 0 HA THR B 29 4.661 -8.310 -3.426 1.00 0.73 H new ATOM 0 HB THR B 29 5.052 -7.800 -0.998 1.00 1.59 H new ATOM 0 HG1 THR B 29 7.417 -8.167 -1.466 1.00 2.32 H new ATOM 0 HG21 THR B 29 6.483 -9.405 0.247 1.00 1.14 H new ATOM 0 HG22 THR B 29 4.887 -10.124 -0.076 1.00 1.14 H new ATOM 0 HG23 THR B 29 6.292 -10.592 -1.064 1.00 1.14 H new TER 768 THR B 29