USER MOD reduce.3.24.130724 H: found=0, std=0, add=374, rem=0, adj=18 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 3 ASN : amide:sc= 0.262 K(o=-4.6,f=-14!) USER MOD Set 1.2: B 4 GLN : amide:sc= -4.88! C(o=-4.6!,f=-12!) USER MOD Set 2.1: A 5 GLN :FLIP amide:sc= -1.91! C(o=-12!,f=-7.2!) USER MOD Set 2.2: A 9 SER OG : rot 29:sc= -0.986 USER MOD Set 2.3: A 15 GLN :FLIP amide:sc= -4.27! C(o=-10!,f=-7.2!) USER MOD Set 3.1: A 1 GLY N :NH3+ -129:sc= -9.57! (180deg=-17.9!) USER MOD Set 3.2: B 29 THR OG1 : rot 37:sc= 0.161 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 100:sc= 1.01 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN :FLIP amide:sc= -0.309 F(o=-1.7,f=-0.31) USER MOD Single : A 19 TYR OH : rot -173:sc= 0.502 USER MOD Single : A 21 ASN : amide:sc= -2.61 K(o=-2.6,f=-8.9!) USER MOD Single : B 1 PHE N :NH3+ -138:sc= 0.334 (180deg=0) USER MOD Single : B 5 HIS : no HE2:sc= -20.3! C(o=-20!,f=-31!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS :FLIP no HD1:sc= -2.37 F(o=-3.7,f=-2.4) USER MOD Single : B 16 TYR OH : rot 54:sc= 0.601 USER MOD Single : B 25 TYR OH : rot 52:sc= -3.35! USER MOD Single : B 26 THR OG1 : rot -38:sc= 0.984 USER MOD Single : B 28 LYS NZ :NH3+ -133:sc= 1.36 (180deg=-0.504) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.356 -9.112 -6.318 1.00 3.74 N ATOM 2 CA GLY A 1 6.058 -7.988 -7.270 1.00 2.96 C ATOM 3 C GLY A 1 5.458 -6.632 -6.747 1.00 2.21 C ATOM 4 O GLY A 1 6.131 -5.650 -6.495 1.00 1.50 O ATOM 0 H1 GLY A 1 7.330 -9.444 -6.467 1.00 3.74 H new ATOM 0 H2 GLY A 1 6.251 -8.775 -5.340 1.00 3.74 H new ATOM 0 H3 GLY A 1 5.693 -9.896 -6.488 1.00 3.74 H new ATOM 0 HA2 GLY A 1 6.988 -7.750 -7.786 1.00 2.96 H new ATOM 0 HA3 GLY A 1 5.368 -8.376 -8.019 1.00 2.96 H new ATOM 10 N ILE A 2 4.163 -6.600 -6.566 1.00 2.50 N ATOM 11 CA ILE A 2 3.422 -5.368 -6.083 1.00 1.89 C ATOM 12 C ILE A 2 3.756 -5.002 -4.592 1.00 1.25 C ATOM 13 O ILE A 2 4.167 -3.896 -4.244 1.00 0.95 O ATOM 14 CB ILE A 2 1.921 -5.752 -6.424 1.00 2.01 C ATOM 15 CG1 ILE A 2 0.941 -4.567 -6.329 1.00 1.49 C ATOM 16 CG2 ILE A 2 1.406 -6.946 -5.579 1.00 2.26 C ATOM 17 CD1 ILE A 2 0.412 -4.351 -4.907 1.00 1.86 C ATOM 0 H ILE A 2 3.556 -7.402 -6.737 1.00 2.50 H new ATOM 0 HA ILE A 2 3.702 -4.428 -6.558 1.00 1.89 H new ATOM 0 HB ILE A 2 1.949 -6.059 -7.469 1.00 2.01 H new ATOM 0 HG12 ILE A 2 1.440 -3.660 -6.668 1.00 1.49 H new ATOM 0 HG13 ILE A 2 0.102 -4.740 -7.002 1.00 1.49 H new ATOM 0 HG21 ILE A 2 0.374 -7.167 -5.852 1.00 2.26 H new ATOM 0 HG22 ILE A 2 2.027 -7.821 -5.769 1.00 2.26 H new ATOM 0 HG23 ILE A 2 1.454 -6.690 -4.521 1.00 2.26 H new ATOM 0 HD11 ILE A 2 -0.274 -3.504 -4.899 1.00 1.86 H new ATOM 0 HD12 ILE A 2 -0.113 -5.246 -4.574 1.00 1.86 H new ATOM 0 HD13 ILE A 2 1.246 -4.149 -4.235 1.00 1.86 H new ATOM 29 N VAL A 3 3.580 -5.936 -3.705 1.00 1.25 N ATOM 30 CA VAL A 3 3.898 -5.659 -2.264 1.00 0.96 C ATOM 31 C VAL A 3 5.378 -5.313 -2.265 1.00 0.64 C ATOM 32 O VAL A 3 5.812 -4.336 -1.692 1.00 0.39 O ATOM 33 CB VAL A 3 3.599 -6.931 -1.436 1.00 1.59 C ATOM 34 CG1 VAL A 3 4.136 -6.802 -0.008 1.00 3.07 C ATOM 35 CG2 VAL A 3 2.088 -7.117 -1.325 1.00 1.84 C ATOM 0 H VAL A 3 3.233 -6.874 -3.904 1.00 1.25 H new ATOM 0 HA VAL A 3 3.310 -4.853 -1.824 1.00 0.96 H new ATOM 0 HB VAL A 3 4.077 -7.771 -1.940 1.00 1.59 H new ATOM 0 HG11 VAL A 3 3.911 -7.711 0.549 1.00 3.07 H new ATOM 0 HG12 VAL A 3 5.215 -6.653 -0.037 1.00 3.07 H new ATOM 0 HG13 VAL A 3 3.665 -5.950 0.482 1.00 3.07 H new ATOM 0 HG21 VAL A 3 1.874 -8.013 -0.742 1.00 1.84 H new ATOM 0 HG22 VAL A 3 1.650 -6.249 -0.832 1.00 1.84 H new ATOM 0 HG23 VAL A 3 1.660 -7.222 -2.322 1.00 1.84 H new ATOM 45 N GLU A 4 6.088 -6.165 -2.946 1.00 0.75 N ATOM 46 CA GLU A 4 7.567 -6.068 -3.136 1.00 0.58 C ATOM 47 C GLU A 4 7.836 -4.547 -3.304 1.00 0.54 C ATOM 48 O GLU A 4 8.617 -3.898 -2.637 1.00 0.44 O ATOM 49 CB GLU A 4 7.902 -6.816 -4.396 1.00 0.77 C ATOM 50 CG GLU A 4 8.932 -7.949 -4.168 1.00 2.01 C ATOM 51 CD GLU A 4 8.776 -8.909 -5.304 1.00 2.81 C ATOM 52 OE1 GLU A 4 8.959 -8.513 -6.437 1.00 2.66 O ATOM 53 OE2 GLU A 4 8.425 -10.029 -5.015 1.00 3.70 O ATOM 0 H GLU A 4 5.677 -6.976 -3.408 1.00 0.75 H new ATOM 0 HA GLU A 4 8.159 -6.483 -2.320 1.00 0.58 H new ATOM 0 HB2 GLU A 4 6.989 -7.240 -4.814 1.00 0.77 H new ATOM 0 HB3 GLU A 4 8.296 -6.117 -5.134 1.00 0.77 H new ATOM 0 HG2 GLU A 4 9.946 -7.549 -4.136 1.00 2.01 H new ATOM 0 HG3 GLU A 4 8.755 -8.446 -3.214 1.00 2.01 H new ATOM 60 N GLN A 5 7.083 -4.027 -4.250 1.00 0.75 N ATOM 61 CA GLN A 5 7.157 -2.580 -4.598 1.00 0.91 C ATOM 62 C GLN A 5 7.011 -1.754 -3.300 1.00 0.78 C ATOM 63 O GLN A 5 7.894 -1.024 -2.893 1.00 0.89 O ATOM 64 CB GLN A 5 6.004 -2.237 -5.617 1.00 1.07 C ATOM 65 CG GLN A 5 6.458 -1.120 -6.646 1.00 1.35 C ATOM 66 CD GLN A 5 7.119 0.090 -6.007 1.00 0.62 C ATOM 67 OE1 GLN A 5 6.769 0.524 -4.860 1.00 1.15 O flip ATOM 68 NE2 GLN A 5 8.010 0.694 -6.553 1.00 0.58 N flip ATOM 0 H GLN A 5 6.410 -4.560 -4.801 1.00 0.75 H new ATOM 0 HA GLN A 5 8.113 -2.341 -5.064 1.00 0.91 H new ATOM 0 HB2 GLN A 5 5.715 -3.138 -6.159 1.00 1.07 H new ATOM 0 HB3 GLN A 5 5.124 -1.896 -5.072 1.00 1.07 H new ATOM 0 HG2 GLN A 5 7.151 -1.562 -7.361 1.00 1.35 H new ATOM 0 HG3 GLN A 5 5.587 -0.787 -7.210 1.00 1.35 H new ATOM 0 HE21 GLN A 5 8.338 0.399 -7.473 1.00 0.58 H new ATOM 0 HE22 GLN A 5 8.435 1.500 -6.095 1.00 0.58 H new ATOM 77 N CYS A 6 5.889 -1.912 -2.654 1.00 0.61 N ATOM 78 CA CYS A 6 5.690 -1.115 -1.373 1.00 0.60 C ATOM 79 C CYS A 6 6.311 -1.703 -0.085 1.00 0.43 C ATOM 80 O CYS A 6 6.016 -1.318 1.024 1.00 0.42 O ATOM 81 CB CYS A 6 4.148 -0.900 -1.287 1.00 0.59 C ATOM 82 SG CYS A 6 3.579 0.616 -0.482 1.00 0.78 S ATOM 0 H CYS A 6 5.122 -2.526 -2.927 1.00 0.61 H new ATOM 0 HA CYS A 6 6.247 -0.180 -1.430 1.00 0.60 H new ATOM 0 HB2 CYS A 6 3.746 -0.918 -2.300 1.00 0.59 H new ATOM 0 HB3 CYS A 6 3.716 -1.749 -0.757 1.00 0.59 H new ATOM 87 N CYS A 7 7.179 -2.649 -0.252 1.00 0.83 N ATOM 88 CA CYS A 7 7.908 -3.323 0.843 1.00 0.87 C ATOM 89 C CYS A 7 9.456 -3.082 0.741 1.00 0.94 C ATOM 90 O CYS A 7 10.172 -3.035 1.719 1.00 1.05 O ATOM 91 CB CYS A 7 7.497 -4.790 0.751 1.00 0.67 C ATOM 92 SG CYS A 7 8.515 -5.962 1.676 1.00 1.27 S ATOM 0 H CYS A 7 7.428 -3.006 -1.175 1.00 0.83 H new ATOM 0 HA CYS A 7 7.655 -2.924 1.825 1.00 0.87 H new ATOM 0 HB2 CYS A 7 6.468 -4.880 1.099 1.00 0.67 H new ATOM 0 HB3 CYS A 7 7.505 -5.083 -0.299 1.00 0.67 H new ATOM 97 N THR A 8 9.910 -2.933 -0.472 1.00 0.90 N ATOM 98 CA THR A 8 11.365 -2.681 -0.833 1.00 1.10 C ATOM 99 C THR A 8 11.584 -1.413 -1.671 1.00 1.36 C ATOM 100 O THR A 8 12.590 -0.749 -1.502 1.00 1.73 O ATOM 101 CB THR A 8 11.968 -3.835 -1.620 1.00 0.95 C ATOM 102 OG1 THR A 8 11.963 -4.909 -0.700 1.00 0.60 O ATOM 103 CG2 THR A 8 13.471 -3.608 -1.711 1.00 1.30 C ATOM 0 H THR A 8 9.302 -2.976 -1.289 1.00 0.90 H new ATOM 0 HA THR A 8 11.855 -2.566 0.134 1.00 1.10 H new ATOM 0 HB THR A 8 11.461 -3.963 -2.576 1.00 0.95 H new ATOM 0 HG1 THR A 8 12.338 -5.707 -1.127 1.00 0.60 H new ATOM 0 HG21 THR A 8 13.929 -4.423 -2.272 1.00 1.30 H new ATOM 0 HG22 THR A 8 13.666 -2.664 -2.219 1.00 1.30 H new ATOM 0 HG23 THR A 8 13.895 -3.575 -0.708 1.00 1.30 H new ATOM 111 N SER A 9 10.704 -1.045 -2.565 1.00 1.25 N ATOM 112 CA SER A 9 10.927 0.199 -3.345 1.00 1.53 C ATOM 113 C SER A 9 9.921 1.289 -2.984 1.00 1.77 C ATOM 114 O SER A 9 9.087 1.837 -3.682 1.00 2.43 O ATOM 115 CB SER A 9 10.864 -0.035 -4.809 1.00 1.66 C ATOM 116 OG SER A 9 9.769 -0.903 -5.036 1.00 1.70 O ATOM 0 H SER A 9 9.846 -1.551 -2.785 1.00 1.25 H new ATOM 0 HA SER A 9 11.931 0.531 -3.080 1.00 1.53 H new ATOM 0 HB2 SER A 9 10.731 0.904 -5.346 1.00 1.66 H new ATOM 0 HB3 SER A 9 11.791 -0.480 -5.170 1.00 1.66 H new ATOM 0 HG SER A 9 9.097 -0.772 -4.335 1.00 1.70 H new ATOM 122 N ILE A 10 10.179 1.509 -1.745 1.00 1.25 N ATOM 123 CA ILE A 10 9.571 2.466 -0.793 1.00 1.11 C ATOM 124 C ILE A 10 8.062 2.767 -0.945 1.00 0.81 C ATOM 125 O ILE A 10 7.375 2.393 -0.016 1.00 1.46 O ATOM 126 CB ILE A 10 10.682 3.532 -0.973 1.00 1.33 C ATOM 127 CG1 ILE A 10 12.029 2.872 -0.531 1.00 2.44 C ATOM 128 CG2 ILE A 10 10.505 4.870 -0.289 1.00 1.12 C ATOM 129 CD1 ILE A 10 12.201 2.794 0.926 1.00 1.04 C ATOM 0 H ILE A 10 10.911 0.970 -1.283 1.00 1.25 H new ATOM 0 HA ILE A 10 9.388 2.181 0.243 1.00 1.11 H new ATOM 0 HB ILE A 10 10.648 3.811 -2.026 1.00 1.33 H new ATOM 0 HG12 ILE A 10 12.084 1.867 -0.948 1.00 2.44 H new ATOM 0 HG13 ILE A 10 12.857 3.439 -0.955 1.00 2.44 H new ATOM 0 HG21 ILE A 10 11.362 5.507 -0.508 1.00 1.12 H new ATOM 0 HG22 ILE A 10 9.595 5.347 -0.653 1.00 1.12 H new ATOM 0 HG23 ILE A 10 10.430 4.721 0.788 1.00 1.12 H new ATOM 0 HD11 ILE A 10 13.158 2.325 1.155 1.00 1.04 H new ATOM 0 HD12 ILE A 10 12.179 3.798 1.349 1.00 1.04 H new ATOM 0 HD13 ILE A 10 11.394 2.201 1.356 1.00 1.04 H new ATOM 141 N CYS A 11 7.532 3.362 -1.972 1.00 1.93 N ATOM 142 CA CYS A 11 6.024 3.603 -2.022 1.00 1.56 C ATOM 143 C CYS A 11 5.268 4.400 -0.905 1.00 0.85 C ATOM 144 O CYS A 11 5.390 4.150 0.278 1.00 0.82 O ATOM 145 CB CYS A 11 5.379 2.215 -2.145 1.00 2.09 C ATOM 146 SG CYS A 11 3.598 1.967 -1.983 1.00 1.57 S ATOM 0 H CYS A 11 8.052 3.697 -2.783 1.00 1.93 H new ATOM 0 HA CYS A 11 5.918 4.296 -2.856 1.00 1.56 H new ATOM 0 HB2 CYS A 11 5.663 1.822 -3.121 1.00 2.09 H new ATOM 0 HB3 CYS A 11 5.854 1.581 -1.396 1.00 2.09 H new ATOM 151 N SER A 12 4.486 5.371 -1.321 1.00 1.13 N ATOM 152 CA SER A 12 3.698 6.208 -0.364 1.00 0.60 C ATOM 153 C SER A 12 2.255 6.469 -0.860 1.00 0.53 C ATOM 154 O SER A 12 1.755 5.902 -1.805 1.00 0.81 O ATOM 155 CB SER A 12 4.387 7.588 -0.145 1.00 0.70 C ATOM 156 OG SER A 12 3.993 7.908 1.192 1.00 1.69 O ATOM 0 H SER A 12 4.360 5.621 -2.302 1.00 1.13 H new ATOM 0 HA SER A 12 3.656 5.645 0.568 1.00 0.60 H new ATOM 0 HB2 SER A 12 5.470 7.524 -0.247 1.00 0.70 H new ATOM 0 HB3 SER A 12 4.043 8.334 -0.861 1.00 0.70 H new ATOM 0 HG SER A 12 4.726 7.698 1.808 1.00 1.69 H new ATOM 162 N LEU A 13 1.633 7.355 -0.169 1.00 0.37 N ATOM 163 CA LEU A 13 0.213 7.844 -0.394 1.00 0.33 C ATOM 164 C LEU A 13 -0.381 7.598 -1.820 1.00 0.26 C ATOM 165 O LEU A 13 -1.212 6.738 -2.061 1.00 0.33 O ATOM 166 CB LEU A 13 0.210 9.368 -0.048 1.00 0.43 C ATOM 167 CG LEU A 13 0.565 9.619 1.428 1.00 1.22 C ATOM 168 CD1 LEU A 13 0.686 11.130 1.614 1.00 1.59 C ATOM 169 CD2 LEU A 13 -0.593 9.161 2.321 1.00 1.67 C ATOM 0 H LEU A 13 2.076 7.818 0.625 1.00 0.37 H new ATOM 0 HA LEU A 13 -0.443 7.256 0.248 1.00 0.33 H new ATOM 0 HB2 LEU A 13 0.924 9.887 -0.687 1.00 0.43 H new ATOM 0 HB3 LEU A 13 -0.773 9.787 -0.262 1.00 0.43 H new ATOM 0 HG LEU A 13 1.481 9.087 1.685 1.00 1.22 H new ATOM 0 HD11 LEU A 13 0.938 11.350 2.651 1.00 1.59 H new ATOM 0 HD12 LEU A 13 1.469 11.515 0.961 1.00 1.59 H new ATOM 0 HD13 LEU A 13 -0.262 11.605 1.362 1.00 1.59 H new ATOM 0 HD21 LEU A 13 -0.339 9.340 3.366 1.00 1.67 H new ATOM 0 HD22 LEU A 13 -1.493 9.720 2.065 1.00 1.67 H new ATOM 0 HD23 LEU A 13 -0.772 8.097 2.168 1.00 1.67 H new ATOM 181 N TYR A 14 0.106 8.397 -2.732 1.00 0.46 N ATOM 182 CA TYR A 14 -0.318 8.340 -4.174 1.00 0.81 C ATOM 183 C TYR A 14 -0.200 6.898 -4.679 1.00 0.65 C ATOM 184 O TYR A 14 -1.042 6.398 -5.394 1.00 0.73 O ATOM 185 CB TYR A 14 0.595 9.313 -4.958 1.00 1.24 C ATOM 186 CG TYR A 14 0.561 10.684 -4.272 1.00 1.91 C ATOM 187 CD1 TYR A 14 -0.622 11.383 -4.155 1.00 2.73 C ATOM 188 CD2 TYR A 14 1.715 11.233 -3.751 1.00 1.81 C ATOM 189 CE1 TYR A 14 -0.647 12.614 -3.525 1.00 3.35 C ATOM 190 CE2 TYR A 14 1.679 12.464 -3.124 1.00 2.49 C ATOM 191 CZ TYR A 14 0.502 13.153 -3.012 1.00 3.21 C ATOM 192 OH TYR A 14 0.481 14.374 -2.389 1.00 3.87 O ATOM 0 H TYR A 14 0.805 9.113 -2.535 1.00 0.46 H new ATOM 0 HA TYR A 14 -1.357 8.640 -4.308 1.00 0.81 H new ATOM 0 HB2 TYR A 14 1.616 8.931 -4.988 1.00 1.24 H new ATOM 0 HB3 TYR A 14 0.256 9.399 -5.990 1.00 1.24 H new ATOM 0 HD1 TYR A 14 -1.534 10.967 -4.557 1.00 2.73 H new ATOM 0 HD2 TYR A 14 2.650 10.699 -3.834 1.00 1.81 H new ATOM 0 HE1 TYR A 14 -1.579 13.153 -3.437 1.00 3.35 H new ATOM 0 HE2 TYR A 14 2.587 12.886 -2.719 1.00 2.49 H new ATOM 0 HH TYR A 14 1.384 14.602 -2.085 1.00 3.87 H new ATOM 202 N GLN A 15 0.868 6.261 -4.274 1.00 0.63 N ATOM 203 CA GLN A 15 1.065 4.851 -4.705 1.00 0.82 C ATOM 204 C GLN A 15 -0.103 4.079 -4.072 1.00 0.44 C ATOM 205 O GLN A 15 -0.903 3.602 -4.841 1.00 0.34 O ATOM 206 CB GLN A 15 2.422 4.360 -4.213 1.00 1.24 C ATOM 207 CG GLN A 15 2.498 2.864 -4.675 1.00 1.10 C ATOM 208 CD GLN A 15 3.896 2.378 -4.981 1.00 1.21 C ATOM 209 OE1 GLN A 15 4.886 3.176 -4.837 1.00 2.14 O flip ATOM 210 NE2 GLN A 15 4.136 1.258 -5.364 1.00 0.91 N flip ATOM 0 H GLN A 15 1.597 6.649 -3.676 1.00 0.63 H new ATOM 0 HA GLN A 15 1.068 4.721 -5.787 1.00 0.82 H new ATOM 0 HB2 GLN A 15 3.234 4.948 -4.641 1.00 1.24 H new ATOM 0 HB3 GLN A 15 2.504 4.444 -3.129 1.00 1.24 H new ATOM 0 HG2 GLN A 15 2.069 2.233 -3.896 1.00 1.10 H new ATOM 0 HG3 GLN A 15 1.880 2.739 -5.564 1.00 1.10 H new ATOM 0 HE21 GLN A 15 3.377 0.589 -5.492 1.00 0.91 H new ATOM 0 HE22 GLN A 15 5.098 0.981 -5.559 1.00 0.91 H new ATOM 219 N LEU A 16 -0.186 3.976 -2.758 1.00 0.52 N ATOM 220 CA LEU A 16 -1.321 3.240 -2.086 1.00 0.76 C ATOM 221 C LEU A 16 -2.552 3.314 -2.997 1.00 0.77 C ATOM 222 O LEU A 16 -3.075 2.323 -3.446 1.00 1.01 O ATOM 223 CB LEU A 16 -1.653 3.894 -0.715 1.00 0.78 C ATOM 224 CG LEU A 16 -0.463 3.755 0.207 1.00 0.95 C ATOM 225 CD1 LEU A 16 -0.725 4.621 1.434 1.00 0.45 C ATOM 226 CD2 LEU A 16 -0.366 2.331 0.713 1.00 1.85 C ATOM 0 H LEU A 16 0.495 4.377 -2.113 1.00 0.52 H new ATOM 0 HA LEU A 16 -1.033 2.203 -1.915 1.00 0.76 H new ATOM 0 HB2 LEU A 16 -1.900 4.947 -0.852 1.00 0.78 H new ATOM 0 HB3 LEU A 16 -2.527 3.416 -0.273 1.00 0.78 H new ATOM 0 HG LEU A 16 0.443 4.039 -0.329 1.00 0.95 H new ATOM 0 HD11 LEU A 16 0.117 4.543 2.121 1.00 0.45 H new ATOM 0 HD12 LEU A 16 -0.847 5.660 1.127 1.00 0.45 H new ATOM 0 HD13 LEU A 16 -1.633 4.281 1.932 1.00 0.45 H new ATOM 0 HD21 LEU A 16 0.494 2.238 1.377 1.00 1.85 H new ATOM 0 HD22 LEU A 16 -1.275 2.076 1.258 1.00 1.85 H new ATOM 0 HD23 LEU A 16 -0.247 1.652 -0.131 1.00 1.85 H new ATOM 238 N GLU A 17 -2.922 4.541 -3.229 1.00 0.65 N ATOM 239 CA GLU A 17 -4.086 4.906 -4.087 1.00 0.84 C ATOM 240 C GLU A 17 -4.057 4.200 -5.486 1.00 0.72 C ATOM 241 O GLU A 17 -4.839 3.341 -5.842 1.00 0.96 O ATOM 242 CB GLU A 17 -4.010 6.453 -4.161 1.00 0.95 C ATOM 243 CG GLU A 17 -5.404 7.108 -4.364 1.00 1.82 C ATOM 244 CD GLU A 17 -6.085 6.909 -5.708 1.00 3.41 C ATOM 245 OE1 GLU A 17 -5.625 6.178 -6.561 1.00 4.20 O ATOM 246 OE2 GLU A 17 -7.115 7.522 -5.853 1.00 4.15 O ATOM 0 H GLU A 17 -2.438 5.349 -2.837 1.00 0.65 H new ATOM 0 HA GLU A 17 -5.037 4.567 -3.677 1.00 0.84 H new ATOM 0 HB2 GLU A 17 -3.562 6.836 -3.244 1.00 0.95 H new ATOM 0 HB3 GLU A 17 -3.353 6.742 -4.981 1.00 0.95 H new ATOM 0 HG2 GLU A 17 -6.070 6.727 -3.590 1.00 1.82 H new ATOM 0 HG3 GLU A 17 -5.300 8.180 -4.196 1.00 1.82 H new ATOM 253 N ASN A 18 -3.111 4.591 -6.277 1.00 0.46 N ATOM 254 CA ASN A 18 -2.919 4.036 -7.660 1.00 0.44 C ATOM 255 C ASN A 18 -2.756 2.497 -7.734 1.00 0.25 C ATOM 256 O ASN A 18 -3.059 1.834 -8.704 1.00 0.46 O ATOM 257 CB ASN A 18 -1.691 4.749 -8.194 1.00 0.64 C ATOM 258 CG ASN A 18 -1.937 6.247 -8.318 1.00 1.50 C ATOM 259 OD1 ASN A 18 -3.022 6.807 -7.913 1.00 1.75 O flip ATOM 260 ND2 ASN A 18 -1.112 6.978 -8.809 1.00 2.16 N flip ATOM 0 H ASN A 18 -2.427 5.303 -6.021 1.00 0.46 H new ATOM 0 HA ASN A 18 -3.816 4.212 -8.254 1.00 0.44 H new ATOM 0 HB2 ASN A 18 -0.845 4.570 -7.530 1.00 0.64 H new ATOM 0 HB3 ASN A 18 -1.424 4.339 -9.168 1.00 0.64 H new ATOM 0 HD21 ASN A 18 -0.230 6.596 -9.150 1.00 2.16 H new ATOM 0 HD22 ASN A 18 -1.297 7.978 -8.883 1.00 2.16 H new ATOM 267 N TYR A 19 -2.256 2.021 -6.646 1.00 0.32 N ATOM 268 CA TYR A 19 -1.950 0.591 -6.382 1.00 0.64 C ATOM 269 C TYR A 19 -2.874 -0.150 -5.352 1.00 0.97 C ATOM 270 O TYR A 19 -2.511 -1.156 -4.775 1.00 1.42 O ATOM 271 CB TYR A 19 -0.425 0.819 -6.105 1.00 1.21 C ATOM 272 CG TYR A 19 0.275 -0.128 -5.195 1.00 0.59 C ATOM 273 CD1 TYR A 19 -0.073 -0.177 -3.880 1.00 1.54 C ATOM 274 CD2 TYR A 19 1.270 -0.921 -5.678 1.00 1.35 C ATOM 275 CE1 TYR A 19 0.578 -1.029 -3.034 1.00 2.63 C ATOM 276 CE2 TYR A 19 1.922 -1.772 -4.836 1.00 1.94 C ATOM 277 CZ TYR A 19 1.582 -1.837 -3.501 1.00 2.62 C ATOM 278 OH TYR A 19 2.225 -2.708 -2.654 1.00 3.77 O ATOM 0 H TYR A 19 -2.025 2.621 -5.854 1.00 0.32 H new ATOM 0 HA TYR A 19 -2.160 -0.154 -7.150 1.00 0.64 H new ATOM 0 HB2 TYR A 19 0.093 0.804 -7.064 1.00 1.21 H new ATOM 0 HB3 TYR A 19 -0.308 1.822 -5.695 1.00 1.21 H new ATOM 0 HD1 TYR A 19 -0.863 0.457 -3.506 1.00 1.54 H new ATOM 0 HD2 TYR A 19 1.541 -0.876 -6.722 1.00 1.35 H new ATOM 0 HE1 TYR A 19 0.300 -1.066 -1.991 1.00 2.63 H new ATOM 0 HE2 TYR A 19 2.712 -2.401 -5.218 1.00 1.94 H new ATOM 0 HH TYR A 19 2.980 -3.122 -3.122 1.00 3.77 H new ATOM 288 N CYS A 20 -4.058 0.376 -5.161 1.00 0.85 N ATOM 289 CA CYS A 20 -5.058 -0.242 -4.215 1.00 1.32 C ATOM 290 C CYS A 20 -6.298 -0.738 -4.996 1.00 0.84 C ATOM 291 O CYS A 20 -6.129 -1.525 -5.899 1.00 0.88 O ATOM 292 CB CYS A 20 -5.474 0.809 -3.187 1.00 1.84 C ATOM 293 SG CYS A 20 -6.221 2.287 -3.902 1.00 1.53 S ATOM 0 H CYS A 20 -4.386 1.223 -5.626 1.00 0.85 H new ATOM 0 HA CYS A 20 -4.606 -1.096 -3.710 1.00 1.32 H new ATOM 0 HB2 CYS A 20 -6.181 0.359 -2.490 1.00 1.84 H new ATOM 0 HB3 CYS A 20 -4.598 1.102 -2.608 1.00 1.84 H new ATOM 298 N ASN A 21 -7.450 -0.239 -4.622 1.00 0.60 N ATOM 299 CA ASN A 21 -8.787 -0.564 -5.205 1.00 0.35 C ATOM 300 C ASN A 21 -8.894 -1.890 -5.990 1.00 0.41 C ATOM 301 O ASN A 21 -9.303 -1.894 -7.134 1.00 1.87 O ATOM 302 CB ASN A 21 -9.190 0.663 -6.074 1.00 0.94 C ATOM 303 CG ASN A 21 -8.253 1.000 -7.212 1.00 0.58 C ATOM 304 OD1 ASN A 21 -8.376 2.059 -7.790 1.00 0.91 O ATOM 305 ND2 ASN A 21 -7.328 0.209 -7.598 1.00 0.06 N ATOM 306 OXT ASN A 21 -8.552 -2.859 -5.342 1.00 0.73 O ATOM 0 H ASN A 21 -7.515 0.443 -3.866 1.00 0.60 H new ATOM 0 HA ASN A 21 -9.477 -0.743 -4.381 1.00 0.35 H new ATOM 0 HB2 ASN A 21 -10.182 0.482 -6.487 1.00 0.94 H new ATOM 0 HB3 ASN A 21 -9.270 1.534 -5.424 1.00 0.94 H new ATOM 0 HD21 ASN A 21 -6.719 0.475 -8.372 1.00 0.06 H new ATOM 0 HD22 ASN A 21 -7.198 -0.689 -7.133 1.00 0.06 H new TER 313 ASN A 21 ATOM 314 N PHE B 1 3.018 10.229 9.612 1.00 7.72 N ATOM 315 CA PHE B 1 3.532 9.024 8.864 1.00 6.36 C ATOM 316 C PHE B 1 5.076 9.150 8.853 1.00 5.65 C ATOM 317 O PHE B 1 5.517 9.942 9.658 1.00 6.62 O ATOM 318 CB PHE B 1 2.927 9.024 7.421 1.00 4.90 C ATOM 319 CG PHE B 1 3.212 7.670 6.764 1.00 4.02 C ATOM 320 CD1 PHE B 1 2.883 6.486 7.403 1.00 4.93 C ATOM 321 CD2 PHE B 1 3.802 7.610 5.520 1.00 2.45 C ATOM 322 CE1 PHE B 1 3.139 5.271 6.809 1.00 4.42 C ATOM 323 CE2 PHE B 1 4.055 6.391 4.929 1.00 2.20 C ATOM 324 CZ PHE B 1 3.727 5.224 5.570 1.00 3.18 C ATOM 0 H1 PHE B 1 2.247 9.940 10.248 1.00 7.72 H new ATOM 0 H2 PHE B 1 3.790 10.646 10.171 1.00 7.72 H new ATOM 0 H3 PHE B 1 2.662 10.933 8.934 1.00 7.72 H new ATOM 0 HA PHE B 1 3.243 8.081 9.328 1.00 6.36 H new ATOM 0 HB2 PHE B 1 1.853 9.204 7.463 1.00 4.90 H new ATOM 0 HB3 PHE B 1 3.363 9.829 6.830 1.00 4.90 H new ATOM 0 HD1 PHE B 1 2.420 6.516 8.378 1.00 4.93 H new ATOM 0 HD2 PHE B 1 4.067 8.522 5.006 1.00 2.45 H new ATOM 0 HE1 PHE B 1 2.877 4.355 7.318 1.00 4.42 H new ATOM 0 HE2 PHE B 1 4.515 6.355 3.953 1.00 2.20 H new ATOM 0 HZ PHE B 1 3.931 4.272 5.102 1.00 3.18 H new ATOM 336 N VAL B 2 5.841 8.467 8.040 1.00 4.21 N ATOM 337 CA VAL B 2 7.342 8.643 8.099 1.00 3.74 C ATOM 338 C VAL B 2 7.868 8.875 6.684 1.00 2.54 C ATOM 339 O VAL B 2 8.501 9.863 6.384 1.00 3.25 O ATOM 340 CB VAL B 2 7.966 7.354 8.766 1.00 4.16 C ATOM 341 CG1 VAL B 2 7.462 7.233 10.213 1.00 5.19 C ATOM 342 CG2 VAL B 2 7.594 6.029 8.059 1.00 3.70 C ATOM 0 H VAL B 2 5.506 7.801 7.343 1.00 4.21 H new ATOM 0 HA VAL B 2 7.622 9.507 8.701 1.00 3.74 H new ATOM 0 HB VAL B 2 9.046 7.488 8.696 1.00 4.16 H new ATOM 0 HG11 VAL B 2 7.892 6.344 10.675 1.00 5.19 H new ATOM 0 HG12 VAL B 2 7.761 8.116 10.778 1.00 5.19 H new ATOM 0 HG13 VAL B 2 6.375 7.153 10.214 1.00 5.19 H new ATOM 0 HG21 VAL B 2 8.063 5.194 8.580 1.00 3.70 H new ATOM 0 HG22 VAL B 2 6.512 5.902 8.071 1.00 3.70 H new ATOM 0 HG23 VAL B 2 7.945 6.056 7.027 1.00 3.70 H new ATOM 352 N ASN B 3 7.574 7.931 5.842 1.00 1.52 N ATOM 353 CA ASN B 3 7.995 8.000 4.435 1.00 1.50 C ATOM 354 C ASN B 3 7.313 6.981 3.538 1.00 2.41 C ATOM 355 O ASN B 3 6.260 7.251 2.988 1.00 3.78 O ATOM 356 CB ASN B 3 9.575 7.875 4.408 1.00 1.22 C ATOM 357 CG ASN B 3 10.086 8.400 3.078 1.00 2.21 C ATOM 358 OD1 ASN B 3 9.791 7.921 2.009 1.00 2.68 O ATOM 359 ND2 ASN B 3 10.873 9.410 3.060 1.00 3.11 N ATOM 0 H ASN B 3 7.044 7.094 6.085 1.00 1.52 H new ATOM 0 HA ASN B 3 7.681 8.956 4.016 1.00 1.50 H new ATOM 0 HB2 ASN B 3 10.012 8.441 5.230 1.00 1.22 H new ATOM 0 HB3 ASN B 3 9.873 6.835 4.543 1.00 1.22 H new ATOM 0 HD21 ASN B 3 11.219 9.771 2.171 1.00 3.11 H new ATOM 0 HD22 ASN B 3 11.154 9.853 3.935 1.00 3.11 H new ATOM 366 N GLN B 4 7.936 5.854 3.440 1.00 2.12 N ATOM 367 CA GLN B 4 7.488 4.723 2.617 1.00 3.35 C ATOM 368 C GLN B 4 7.927 3.388 3.252 1.00 2.12 C ATOM 369 O GLN B 4 8.665 3.352 4.217 1.00 1.83 O ATOM 370 CB GLN B 4 8.097 5.129 1.297 1.00 5.29 C ATOM 371 CG GLN B 4 7.348 6.346 0.660 1.00 6.77 C ATOM 372 CD GLN B 4 7.757 6.722 -0.743 1.00 8.54 C ATOM 373 OE1 GLN B 4 7.180 6.365 -1.745 1.00 9.89 O ATOM 374 NE2 GLN B 4 8.790 7.473 -0.848 1.00 8.68 N ATOM 0 H GLN B 4 8.805 5.664 3.939 1.00 2.12 H new ATOM 0 HA GLN B 4 6.419 4.536 2.512 1.00 3.35 H new ATOM 0 HB2 GLN B 4 9.146 5.385 1.444 1.00 5.29 H new ATOM 0 HB3 GLN B 4 8.069 4.284 0.609 1.00 5.29 H new ATOM 0 HG2 GLN B 4 6.280 6.128 0.658 1.00 6.77 H new ATOM 0 HG3 GLN B 4 7.495 7.213 1.303 1.00 6.77 H new ATOM 0 HE21 GLN B 4 9.284 7.780 -0.010 1.00 8.68 H new ATOM 0 HE22 GLN B 4 9.118 7.764 -1.769 1.00 8.68 H new ATOM 383 N HIS B 5 7.406 2.392 2.623 1.00 2.26 N ATOM 384 CA HIS B 5 7.544 0.921 2.892 1.00 1.26 C ATOM 385 C HIS B 5 6.549 0.427 3.964 1.00 0.95 C ATOM 386 O HIS B 5 6.609 0.766 5.130 1.00 1.12 O ATOM 387 CB HIS B 5 8.947 0.507 3.372 1.00 1.14 C ATOM 388 CG HIS B 5 9.823 0.248 2.214 1.00 1.30 C ATOM 389 ND1 HIS B 5 11.087 0.032 2.259 1.00 0.71 N ATOM 390 CD2 HIS B 5 9.479 0.180 0.911 1.00 3.32 C ATOM 391 CE1 HIS B 5 11.513 -0.160 1.053 1.00 1.30 C ATOM 392 NE2 HIS B 5 10.534 -0.076 0.203 1.00 3.26 N ATOM 0 H HIS B 5 6.803 2.557 1.817 1.00 2.26 H new ATOM 0 HA HIS B 5 7.339 0.464 1.924 1.00 1.26 H new ATOM 0 HB2 HIS B 5 9.375 1.295 3.992 1.00 1.14 H new ATOM 0 HB3 HIS B 5 8.879 -0.386 3.993 1.00 1.14 H new ATOM 0 HD1 HIS B 5 11.659 0.015 3.103 1.00 0.71 H new ATOM 0 HD2 HIS B 5 8.482 0.317 0.520 1.00 3.32 H new ATOM 0 HE1 HIS B 5 12.541 -0.362 0.789 1.00 1.30 H new ATOM 400 N LEU B 6 5.642 -0.384 3.529 1.00 0.68 N ATOM 401 CA LEU B 6 4.599 -0.946 4.432 1.00 0.62 C ATOM 402 C LEU B 6 4.518 -2.493 4.573 1.00 0.60 C ATOM 403 O LEU B 6 3.681 -3.000 5.288 1.00 0.92 O ATOM 404 CB LEU B 6 3.304 -0.330 3.914 1.00 0.58 C ATOM 405 CG LEU B 6 3.352 1.210 3.846 1.00 0.78 C ATOM 406 CD1 LEU B 6 3.845 1.654 2.462 1.00 1.04 C ATOM 407 CD2 LEU B 6 1.921 1.702 3.971 1.00 1.22 C ATOM 0 H LEU B 6 5.572 -0.694 2.560 1.00 0.68 H new ATOM 0 HA LEU B 6 4.842 -0.689 5.463 1.00 0.62 H new ATOM 0 HB2 LEU B 6 3.093 -0.725 2.920 1.00 0.58 H new ATOM 0 HB3 LEU B 6 2.480 -0.634 4.560 1.00 0.58 H new ATOM 0 HG LEU B 6 4.008 1.597 4.626 1.00 0.78 H new ATOM 0 HD11 LEU B 6 3.877 2.743 2.419 1.00 1.04 H new ATOM 0 HD12 LEU B 6 4.844 1.254 2.286 1.00 1.04 H new ATOM 0 HD13 LEU B 6 3.165 1.281 1.696 1.00 1.04 H new ATOM 0 HD21 LEU B 6 1.906 2.791 3.928 1.00 1.22 H new ATOM 0 HD22 LEU B 6 1.325 1.298 3.153 1.00 1.22 H new ATOM 0 HD23 LEU B 6 1.504 1.371 4.922 1.00 1.22 H new ATOM 419 N CYS B 7 5.368 -3.195 3.881 1.00 0.86 N ATOM 420 CA CYS B 7 5.423 -4.711 3.905 1.00 0.94 C ATOM 421 C CYS B 7 4.590 -5.520 4.977 1.00 1.26 C ATOM 422 O CYS B 7 5.105 -6.032 5.952 1.00 2.30 O ATOM 423 CB CYS B 7 6.911 -5.096 4.012 1.00 1.22 C ATOM 424 SG CYS B 7 7.289 -6.626 3.131 1.00 0.53 S ATOM 0 H CYS B 7 6.065 -2.773 3.267 1.00 0.86 H new ATOM 0 HA CYS B 7 4.918 -5.009 2.986 1.00 0.94 H new ATOM 0 HB2 CYS B 7 7.523 -4.288 3.611 1.00 1.22 H new ATOM 0 HB3 CYS B 7 7.180 -5.208 5.062 1.00 1.22 H new ATOM 429 N GLY B 8 3.300 -5.625 4.772 1.00 0.90 N ATOM 430 CA GLY B 8 2.403 -6.384 5.741 1.00 1.04 C ATOM 431 C GLY B 8 1.146 -5.614 6.137 1.00 0.86 C ATOM 432 O GLY B 8 0.584 -4.926 5.298 1.00 0.72 O ATOM 0 H GLY B 8 2.813 -5.219 3.973 1.00 0.90 H new ATOM 0 HA2 GLY B 8 2.111 -7.331 5.288 1.00 1.04 H new ATOM 0 HA3 GLY B 8 2.972 -6.622 6.640 1.00 1.04 H new ATOM 436 N SER B 9 0.729 -5.771 7.379 1.00 0.88 N ATOM 437 CA SER B 9 -0.503 -5.051 7.909 1.00 0.77 C ATOM 438 C SER B 9 -0.427 -3.623 7.396 1.00 0.73 C ATOM 439 O SER B 9 -1.090 -3.323 6.429 1.00 0.70 O ATOM 440 CB SER B 9 -0.514 -5.046 9.457 1.00 0.89 C ATOM 441 OG SER B 9 -0.498 -6.439 9.769 1.00 0.57 O ATOM 0 H SER B 9 1.190 -6.373 8.061 1.00 0.88 H new ATOM 0 HA SER B 9 -1.411 -5.552 7.574 1.00 0.77 H new ATOM 0 HB2 SER B 9 0.353 -4.528 9.868 1.00 0.89 H new ATOM 0 HB3 SER B 9 -1.400 -4.551 9.855 1.00 0.89 H new ATOM 0 HG SER B 9 -0.502 -6.556 10.742 1.00 0.57 H new ATOM 447 N HIS B 10 0.364 -2.797 8.027 1.00 0.87 N ATOM 448 CA HIS B 10 0.525 -1.378 7.591 1.00 0.85 C ATOM 449 C HIS B 10 0.313 -1.146 6.070 1.00 0.71 C ATOM 450 O HIS B 10 -0.294 -0.176 5.684 1.00 0.79 O ATOM 451 CB HIS B 10 1.951 -0.896 8.060 1.00 1.00 C ATOM 452 CG HIS B 10 3.106 -1.899 7.979 1.00 1.13 C ATOM 453 ND1 HIS B 10 3.183 -3.281 7.971 1.00 1.46 N flip ATOM 454 CD2 HIS B 10 4.337 -1.525 7.917 1.00 3.00 C flip ATOM 455 CE1 HIS B 10 4.437 -3.674 7.907 1.00 3.31 C flip ATOM 456 NE2 HIS B 10 5.120 -2.561 7.876 1.00 4.34 N flip ATOM 0 H HIS B 10 0.918 -3.052 8.845 1.00 0.87 H new ATOM 0 HA HIS B 10 -0.263 -0.787 8.057 1.00 0.85 H new ATOM 0 HB2 HIS B 10 2.222 -0.024 7.465 1.00 1.00 H new ATOM 0 HB3 HIS B 10 1.869 -0.563 9.095 1.00 1.00 H new ATOM 0 HD2 HIS B 10 4.670 -0.498 7.901 1.00 3.00 H new ATOM 0 HE1 HIS B 10 4.815 -4.685 7.885 1.00 3.31 H new ATOM 0 HE2 HIS B 10 6.138 -2.512 7.826 1.00 4.34 H new ATOM 464 N LEU B 11 0.809 -2.020 5.237 1.00 0.60 N ATOM 465 CA LEU B 11 0.640 -1.870 3.745 1.00 0.55 C ATOM 466 C LEU B 11 -0.814 -2.072 3.314 1.00 0.54 C ATOM 467 O LEU B 11 -1.467 -1.155 2.821 1.00 0.54 O ATOM 468 CB LEU B 11 1.604 -2.917 3.089 1.00 0.54 C ATOM 469 CG LEU B 11 1.764 -2.766 1.600 1.00 0.51 C ATOM 470 CD1 LEU B 11 3.078 -3.445 1.221 1.00 0.75 C ATOM 471 CD2 LEU B 11 0.686 -3.547 0.878 1.00 0.46 C ATOM 0 H LEU B 11 1.333 -2.847 5.522 1.00 0.60 H new ATOM 0 HA LEU B 11 0.891 -0.860 3.421 1.00 0.55 H new ATOM 0 HB2 LEU B 11 2.584 -2.834 3.558 1.00 0.54 H new ATOM 0 HB3 LEU B 11 1.232 -3.919 3.303 1.00 0.54 H new ATOM 0 HG LEU B 11 1.722 -1.709 1.337 1.00 0.51 H new ATOM 0 HD11 LEU B 11 3.235 -3.359 0.146 1.00 0.75 H new ATOM 0 HD12 LEU B 11 3.902 -2.963 1.748 1.00 0.75 H new ATOM 0 HD13 LEU B 11 3.037 -4.498 1.499 1.00 0.75 H new ATOM 0 HD21 LEU B 11 0.811 -3.431 -0.198 1.00 0.46 H new ATOM 0 HD22 LEU B 11 0.764 -4.602 1.140 1.00 0.46 H new ATOM 0 HD23 LEU B 11 -0.294 -3.171 1.172 1.00 0.46 H new ATOM 483 N VAL B 12 -1.266 -3.279 3.550 1.00 0.53 N ATOM 484 CA VAL B 12 -2.684 -3.610 3.161 1.00 0.50 C ATOM 485 C VAL B 12 -3.617 -2.639 3.894 1.00 0.40 C ATOM 486 O VAL B 12 -4.487 -2.022 3.326 1.00 0.33 O ATOM 487 CB VAL B 12 -2.997 -5.115 3.531 1.00 0.55 C ATOM 488 CG1 VAL B 12 -2.021 -6.018 2.764 1.00 1.16 C ATOM 489 CG2 VAL B 12 -2.824 -5.436 5.021 1.00 0.65 C ATOM 0 H VAL B 12 -0.736 -4.035 3.983 1.00 0.53 H new ATOM 0 HA VAL B 12 -2.833 -3.500 2.087 1.00 0.50 H new ATOM 0 HB VAL B 12 -4.041 -5.285 3.269 1.00 0.55 H new ATOM 0 HG11 VAL B 12 -2.223 -7.061 3.007 1.00 1.16 H new ATOM 0 HG12 VAL B 12 -2.149 -5.864 1.692 1.00 1.16 H new ATOM 0 HG13 VAL B 12 -0.998 -5.771 3.047 1.00 1.16 H new ATOM 0 HG21 VAL B 12 -3.057 -6.486 5.196 1.00 0.65 H new ATOM 0 HG22 VAL B 12 -1.794 -5.238 5.319 1.00 0.65 H new ATOM 0 HG23 VAL B 12 -3.498 -4.812 5.608 1.00 0.65 H new ATOM 499 N GLU B 13 -3.370 -2.533 5.155 1.00 0.39 N ATOM 500 CA GLU B 13 -4.104 -1.667 6.119 1.00 0.24 C ATOM 501 C GLU B 13 -4.121 -0.255 5.475 1.00 0.20 C ATOM 502 O GLU B 13 -5.152 0.335 5.217 1.00 0.13 O ATOM 503 CB GLU B 13 -3.252 -1.914 7.348 1.00 0.39 C ATOM 504 CG GLU B 13 -3.845 -1.588 8.703 1.00 0.47 C ATOM 505 CD GLU B 13 -2.902 -2.226 9.737 1.00 0.85 C ATOM 506 OE1 GLU B 13 -1.767 -1.787 9.814 1.00 1.63 O ATOM 507 OE2 GLU B 13 -3.365 -3.142 10.385 1.00 0.70 O ATOM 0 H GLU B 13 -2.619 -3.060 5.601 1.00 0.39 H new ATOM 0 HA GLU B 13 -5.151 -1.833 6.371 1.00 0.24 H new ATOM 0 HB2 GLU B 13 -2.969 -2.967 7.352 1.00 0.39 H new ATOM 0 HB3 GLU B 13 -2.333 -1.338 7.238 1.00 0.39 H new ATOM 0 HG2 GLU B 13 -3.915 -0.510 8.850 1.00 0.47 H new ATOM 0 HG3 GLU B 13 -4.855 -1.989 8.795 1.00 0.47 H new ATOM 514 N ALA B 14 -2.964 0.275 5.199 1.00 0.30 N ATOM 515 CA ALA B 14 -2.873 1.625 4.567 1.00 0.35 C ATOM 516 C ALA B 14 -3.733 1.771 3.312 1.00 0.31 C ATOM 517 O ALA B 14 -4.670 2.544 3.321 1.00 0.29 O ATOM 518 CB ALA B 14 -1.464 1.878 4.203 1.00 0.57 C ATOM 0 H ALA B 14 -2.066 -0.172 5.385 1.00 0.30 H new ATOM 0 HA ALA B 14 -3.246 2.345 5.295 1.00 0.35 H new ATOM 0 HB1 ALA B 14 -1.379 2.861 3.740 1.00 0.57 H new ATOM 0 HB2 ALA B 14 -0.845 1.845 5.100 1.00 0.57 H new ATOM 0 HB3 ALA B 14 -1.127 1.115 3.501 1.00 0.57 H new ATOM 524 N LEU B 15 -3.462 1.063 2.238 1.00 0.45 N ATOM 525 CA LEU B 15 -4.402 1.330 1.106 1.00 0.51 C ATOM 526 C LEU B 15 -5.816 0.878 1.445 1.00 0.31 C ATOM 527 O LEU B 15 -6.749 1.228 0.757 1.00 0.74 O ATOM 528 CB LEU B 15 -4.001 0.659 -0.233 1.00 0.99 C ATOM 529 CG LEU B 15 -2.773 -0.142 -0.231 1.00 0.29 C ATOM 530 CD1 LEU B 15 -3.090 -1.329 0.652 1.00 0.81 C ATOM 531 CD2 LEU B 15 -2.688 -0.654 -1.653 1.00 0.57 C ATOM 0 H LEU B 15 -2.715 0.383 2.100 1.00 0.45 H new ATOM 0 HA LEU B 15 -4.353 2.410 0.968 1.00 0.51 H new ATOM 0 HB2 LEU B 15 -4.823 0.018 -0.551 1.00 0.99 H new ATOM 0 HB3 LEU B 15 -3.895 1.440 -0.986 1.00 0.99 H new ATOM 0 HG LEU B 15 -1.873 0.381 0.093 1.00 0.29 H new ATOM 0 HD11 LEU B 15 -2.220 -1.983 0.708 1.00 0.81 H new ATOM 0 HD12 LEU B 15 -3.347 -0.980 1.652 1.00 0.81 H new ATOM 0 HD13 LEU B 15 -3.932 -1.880 0.232 1.00 0.81 H new ATOM 0 HD21 LEU B 15 -1.797 -1.272 -1.765 1.00 0.57 H new ATOM 0 HD22 LEU B 15 -3.573 -1.249 -1.879 1.00 0.57 H new ATOM 0 HD23 LEU B 15 -2.633 0.190 -2.341 1.00 0.57 H new ATOM 543 N TYR B 16 -5.965 0.110 2.483 1.00 0.35 N ATOM 544 CA TYR B 16 -7.307 -0.342 2.873 1.00 0.21 C ATOM 545 C TYR B 16 -8.096 0.892 3.432 1.00 0.25 C ATOM 546 O TYR B 16 -9.247 1.140 3.170 1.00 0.28 O ATOM 547 CB TYR B 16 -7.148 -1.470 3.929 1.00 0.19 C ATOM 548 CG TYR B 16 -8.565 -1.851 4.111 1.00 0.71 C ATOM 549 CD1 TYR B 16 -9.354 -1.128 4.954 1.00 1.98 C ATOM 550 CD2 TYR B 16 -9.077 -2.877 3.381 1.00 0.49 C ATOM 551 CE1 TYR B 16 -10.670 -1.421 5.063 1.00 2.74 C ATOM 552 CE2 TYR B 16 -10.399 -3.173 3.491 1.00 1.18 C ATOM 553 CZ TYR B 16 -11.214 -2.449 4.332 1.00 2.30 C ATOM 554 OH TYR B 16 -12.553 -2.726 4.426 1.00 3.13 O ATOM 0 H TYR B 16 -5.205 -0.222 3.077 1.00 0.35 H new ATOM 0 HA TYR B 16 -7.868 -0.745 2.030 1.00 0.21 H new ATOM 0 HB2 TYR B 16 -6.537 -2.297 3.567 1.00 0.19 H new ATOM 0 HB3 TYR B 16 -6.690 -1.115 4.852 1.00 0.19 H new ATOM 0 HD1 TYR B 16 -8.929 -0.322 5.534 1.00 1.98 H new ATOM 0 HD2 TYR B 16 -8.441 -3.450 2.722 1.00 0.49 H new ATOM 0 HE1 TYR B 16 -11.296 -0.844 5.728 1.00 2.74 H new ATOM 0 HE2 TYR B 16 -10.815 -3.985 2.913 1.00 1.18 H new ATOM 0 HH TYR B 16 -13.069 -1.912 4.248 1.00 3.13 H new ATOM 564 N LEU B 17 -7.436 1.671 4.207 1.00 0.28 N ATOM 565 CA LEU B 17 -8.092 2.885 4.795 1.00 0.27 C ATOM 566 C LEU B 17 -8.038 4.037 3.779 1.00 0.18 C ATOM 567 O LEU B 17 -8.932 4.849 3.675 1.00 0.26 O ATOM 568 CB LEU B 17 -7.377 3.199 6.143 1.00 0.33 C ATOM 569 CG LEU B 17 -5.902 3.218 6.045 1.00 1.94 C ATOM 570 CD1 LEU B 17 -5.384 4.619 5.726 1.00 3.29 C ATOM 571 CD2 LEU B 17 -5.290 2.758 7.367 1.00 2.76 C ATOM 0 H LEU B 17 -6.461 1.535 4.473 1.00 0.28 H new ATOM 0 HA LEU B 17 -9.149 2.724 5.008 1.00 0.27 H new ATOM 0 HB2 LEU B 17 -7.720 4.167 6.509 1.00 0.33 H new ATOM 0 HB3 LEU B 17 -7.673 2.455 6.883 1.00 0.33 H new ATOM 0 HG LEU B 17 -5.614 2.544 5.238 1.00 1.94 H new ATOM 0 HD11 LEU B 17 -4.296 4.599 5.661 1.00 3.29 H new ATOM 0 HD12 LEU B 17 -5.798 4.952 4.775 1.00 3.29 H new ATOM 0 HD13 LEU B 17 -5.687 5.307 6.515 1.00 3.29 H new ATOM 0 HD21 LEU B 17 -4.203 2.774 7.290 1.00 2.76 H new ATOM 0 HD22 LEU B 17 -5.607 3.427 8.167 1.00 2.76 H new ATOM 0 HD23 LEU B 17 -5.623 1.744 7.589 1.00 2.76 H new ATOM 583 N VAL B 18 -6.965 4.094 3.040 1.00 0.37 N ATOM 584 CA VAL B 18 -6.836 5.170 2.011 1.00 0.59 C ATOM 585 C VAL B 18 -7.846 4.887 0.865 1.00 0.64 C ATOM 586 O VAL B 18 -8.559 5.738 0.375 1.00 0.83 O ATOM 587 CB VAL B 18 -5.383 5.188 1.428 1.00 0.84 C ATOM 588 CG1 VAL B 18 -5.269 6.244 0.311 1.00 1.11 C ATOM 589 CG2 VAL B 18 -4.362 5.584 2.498 1.00 0.99 C ATOM 0 H VAL B 18 -6.177 3.449 3.101 1.00 0.37 H new ATOM 0 HA VAL B 18 -7.044 6.137 2.469 1.00 0.59 H new ATOM 0 HB VAL B 18 -5.181 4.184 1.055 1.00 0.84 H new ATOM 0 HG11 VAL B 18 -4.254 6.246 -0.086 1.00 1.11 H new ATOM 0 HG12 VAL B 18 -5.970 6.005 -0.488 1.00 1.11 H new ATOM 0 HG13 VAL B 18 -5.502 7.229 0.716 1.00 1.11 H new ATOM 0 HG21 VAL B 18 -3.362 5.588 2.063 1.00 0.99 H new ATOM 0 HG22 VAL B 18 -4.597 6.579 2.875 1.00 0.99 H new ATOM 0 HG23 VAL B 18 -4.398 4.867 3.318 1.00 0.99 H new ATOM 599 N CYS B 19 -7.834 3.641 0.480 1.00 0.57 N ATOM 600 CA CYS B 19 -8.706 3.093 -0.614 1.00 0.79 C ATOM 601 C CYS B 19 -9.356 1.660 -0.460 1.00 0.87 C ATOM 602 O CYS B 19 -9.819 1.047 -1.405 1.00 1.17 O ATOM 603 CB CYS B 19 -7.804 3.233 -1.821 1.00 0.82 C ATOM 604 SG CYS B 19 -8.145 2.310 -3.326 1.00 1.76 S ATOM 0 H CYS B 19 -7.224 2.940 0.899 1.00 0.57 H new ATOM 0 HA CYS B 19 -9.646 3.644 -0.648 1.00 0.79 H new ATOM 0 HB2 CYS B 19 -7.786 4.290 -2.088 1.00 0.82 H new ATOM 0 HB3 CYS B 19 -6.796 2.968 -1.502 1.00 0.82 H new ATOM 609 N GLY B 20 -9.393 1.123 0.724 1.00 0.76 N ATOM 610 CA GLY B 20 -10.020 -0.257 0.989 1.00 0.95 C ATOM 611 C GLY B 20 -11.438 0.004 0.567 1.00 0.66 C ATOM 612 O GLY B 20 -12.005 -0.643 -0.289 1.00 0.73 O ATOM 0 H GLY B 20 -9.013 1.572 1.557 1.00 0.76 H new ATOM 0 HA2 GLY B 20 -9.551 -1.046 0.401 1.00 0.95 H new ATOM 0 HA3 GLY B 20 -9.946 -0.552 2.036 1.00 0.95 H new ATOM 616 N GLU B 21 -11.916 1.010 1.227 1.00 0.41 N ATOM 617 CA GLU B 21 -13.276 1.582 1.062 1.00 0.50 C ATOM 618 C GLU B 21 -13.622 1.995 -0.440 1.00 0.82 C ATOM 619 O GLU B 21 -14.608 2.650 -0.717 1.00 1.33 O ATOM 620 CB GLU B 21 -13.275 2.759 2.102 1.00 0.51 C ATOM 621 CG GLU B 21 -13.727 2.237 3.522 1.00 1.68 C ATOM 622 CD GLU B 21 -12.819 1.161 4.108 1.00 2.78 C ATOM 623 OE1 GLU B 21 -13.059 0.011 3.798 1.00 3.58 O ATOM 624 OE2 GLU B 21 -11.934 1.556 4.838 1.00 3.39 O ATOM 0 H GLU B 21 -11.369 1.500 1.935 1.00 0.41 H new ATOM 0 HA GLU B 21 -14.077 0.869 1.254 1.00 0.50 H new ATOM 0 HB2 GLU B 21 -12.278 3.194 2.168 1.00 0.51 H new ATOM 0 HB3 GLU B 21 -13.946 3.550 1.767 1.00 0.51 H new ATOM 0 HG2 GLU B 21 -13.765 3.080 4.212 1.00 1.68 H new ATOM 0 HG3 GLU B 21 -14.740 1.841 3.446 1.00 1.68 H new ATOM 631 N ARG B 22 -12.785 1.597 -1.375 1.00 0.74 N ATOM 632 CA ARG B 22 -12.912 1.858 -2.862 1.00 1.17 C ATOM 633 C ARG B 22 -12.983 0.466 -3.591 1.00 1.01 C ATOM 634 O ARG B 22 -13.926 0.216 -4.316 1.00 1.24 O ATOM 635 CB ARG B 22 -11.657 2.749 -3.243 1.00 1.43 C ATOM 636 CG ARG B 22 -11.468 3.033 -4.774 1.00 1.43 C ATOM 637 CD ARG B 22 -10.328 4.103 -4.908 1.00 2.12 C ATOM 638 NE ARG B 22 -9.477 3.831 -6.135 1.00 2.36 N ATOM 639 CZ ARG B 22 -8.384 4.458 -6.326 1.00 2.91 C ATOM 640 NH1 ARG B 22 -8.417 5.550 -6.915 1.00 3.71 N ATOM 641 NH2 ARG B 22 -7.312 3.976 -5.926 1.00 3.03 N ATOM 0 H ARG B 22 -11.950 1.057 -1.149 1.00 0.74 H new ATOM 0 HA ARG B 22 -13.812 2.395 -3.163 1.00 1.17 H new ATOM 0 HB2 ARG B 22 -11.740 3.703 -2.722 1.00 1.43 H new ATOM 0 HB3 ARG B 22 -10.758 2.258 -2.869 1.00 1.43 H new ATOM 0 HG2 ARG B 22 -11.203 2.119 -5.305 1.00 1.43 H new ATOM 0 HG3 ARG B 22 -12.395 3.400 -5.215 1.00 1.43 H new ATOM 0 HD2 ARG B 22 -10.764 5.100 -4.976 1.00 2.12 H new ATOM 0 HD3 ARG B 22 -9.703 4.089 -4.015 1.00 2.12 H new ATOM 0 HE ARG B 22 -9.784 3.137 -6.816 1.00 2.36 H new ATOM 0 HH11 ARG B 22 -9.308 5.930 -7.236 1.00 3.71 H new ATOM 0 HH12 ARG B 22 -7.553 6.068 -7.078 1.00 3.71 H new ATOM 0 HH21 ARG B 22 -7.305 3.077 -5.444 1.00 3.03 H new ATOM 0 HH22 ARG B 22 -6.438 4.479 -6.080 1.00 3.03 H new ATOM 655 N GLY B 23 -12.003 -0.394 -3.404 1.00 0.70 N ATOM 656 CA GLY B 23 -12.002 -1.778 -4.063 1.00 0.61 C ATOM 657 C GLY B 23 -11.367 -2.744 -3.053 1.00 0.58 C ATOM 658 O GLY B 23 -12.019 -3.381 -2.253 1.00 1.42 O ATOM 0 H GLY B 23 -11.188 -0.208 -2.819 1.00 0.70 H new ATOM 0 HA2 GLY B 23 -13.016 -2.089 -4.312 1.00 0.61 H new ATOM 0 HA3 GLY B 23 -11.436 -1.763 -4.994 1.00 0.61 H new ATOM 662 N PHE B 24 -10.077 -2.776 -3.190 1.00 0.71 N ATOM 663 CA PHE B 24 -9.050 -3.544 -2.418 1.00 0.41 C ATOM 664 C PHE B 24 -8.424 -4.882 -2.983 1.00 0.28 C ATOM 665 O PHE B 24 -8.817 -6.006 -2.756 1.00 0.38 O ATOM 666 CB PHE B 24 -9.626 -3.777 -0.982 1.00 0.62 C ATOM 667 CG PHE B 24 -8.349 -3.706 -0.159 1.00 0.72 C ATOM 668 CD1 PHE B 24 -7.632 -2.522 -0.090 1.00 0.74 C ATOM 669 CD2 PHE B 24 -7.874 -4.819 0.471 1.00 1.20 C ATOM 670 CE1 PHE B 24 -6.465 -2.476 0.593 1.00 0.79 C ATOM 671 CE2 PHE B 24 -6.697 -4.774 1.159 1.00 1.45 C ATOM 672 CZ PHE B 24 -6.006 -3.597 1.208 1.00 1.11 C ATOM 0 H PHE B 24 -9.632 -2.215 -3.916 1.00 0.71 H new ATOM 0 HA PHE B 24 -8.172 -2.901 -2.478 1.00 0.41 H new ATOM 0 HB2 PHE B 24 -10.348 -3.012 -0.695 1.00 0.62 H new ATOM 0 HB3 PHE B 24 -10.128 -4.740 -0.887 1.00 0.62 H new ATOM 0 HD1 PHE B 24 -8.005 -1.636 -0.582 1.00 0.74 H new ATOM 0 HD2 PHE B 24 -8.433 -5.742 0.425 1.00 1.20 H new ATOM 0 HE1 PHE B 24 -5.903 -1.556 0.649 1.00 0.79 H new ATOM 0 HE2 PHE B 24 -6.318 -5.654 1.657 1.00 1.45 H new ATOM 0 HZ PHE B 24 -5.072 -3.556 1.749 1.00 1.11 H new ATOM 682 N TYR B 25 -7.394 -4.611 -3.723 1.00 0.65 N ATOM 683 CA TYR B 25 -6.425 -5.468 -4.499 1.00 1.10 C ATOM 684 C TYR B 25 -5.860 -6.724 -3.789 1.00 0.93 C ATOM 685 O TYR B 25 -5.392 -7.682 -4.372 1.00 1.58 O ATOM 686 CB TYR B 25 -5.308 -4.472 -4.913 1.00 1.44 C ATOM 687 CG TYR B 25 -4.358 -4.150 -3.730 1.00 1.27 C ATOM 688 CD1 TYR B 25 -4.793 -4.035 -2.413 1.00 0.34 C ATOM 689 CD2 TYR B 25 -3.008 -4.002 -3.977 1.00 2.29 C ATOM 690 CE1 TYR B 25 -3.895 -3.794 -1.395 1.00 0.23 C ATOM 691 CE2 TYR B 25 -2.128 -3.756 -2.939 1.00 2.28 C ATOM 692 CZ TYR B 25 -2.572 -3.661 -1.667 1.00 1.25 C ATOM 693 OH TYR B 25 -1.665 -3.462 -0.666 1.00 1.39 O ATOM 0 H TYR B 25 -7.136 -3.631 -3.843 1.00 0.65 H new ATOM 0 HA TYR B 25 -6.946 -5.939 -5.332 1.00 1.10 H new ATOM 0 HB2 TYR B 25 -4.733 -4.893 -5.737 1.00 1.44 H new ATOM 0 HB3 TYR B 25 -5.760 -3.550 -5.278 1.00 1.44 H new ATOM 0 HD1 TYR B 25 -5.844 -4.136 -2.186 1.00 0.34 H new ATOM 0 HD2 TYR B 25 -2.636 -4.079 -4.988 1.00 2.29 H new ATOM 0 HE1 TYR B 25 -4.246 -3.711 -0.377 1.00 0.23 H new ATOM 0 HE2 TYR B 25 -1.075 -3.639 -3.148 1.00 2.28 H new ATOM 0 HH TYR B 25 -1.782 -4.149 0.023 1.00 1.39 H new ATOM 703 N THR B 26 -5.935 -6.637 -2.502 1.00 0.71 N ATOM 704 CA THR B 26 -5.465 -7.683 -1.530 1.00 0.90 C ATOM 705 C THR B 26 -4.320 -8.667 -1.945 1.00 0.86 C ATOM 706 O THR B 26 -4.497 -9.866 -2.101 1.00 1.65 O ATOM 707 CB THR B 26 -6.690 -8.414 -1.158 1.00 1.75 C ATOM 708 OG1 THR B 26 -7.628 -7.412 -0.812 1.00 3.70 O ATOM 709 CG2 THR B 26 -6.600 -8.970 0.201 1.00 2.40 C ATOM 0 H THR B 26 -6.334 -5.821 -2.038 1.00 0.71 H new ATOM 0 HA THR B 26 -4.959 -7.157 -0.721 1.00 0.90 H new ATOM 0 HB THR B 26 -6.889 -9.132 -1.954 1.00 1.75 H new ATOM 0 HG1 THR B 26 -7.171 -6.685 -0.339 1.00 3.70 H new ATOM 0 HG21 THR B 26 -7.522 -9.501 0.439 1.00 2.40 H new ATOM 0 HG22 THR B 26 -5.758 -9.660 0.257 1.00 2.40 H new ATOM 0 HG23 THR B 26 -6.453 -8.161 0.916 1.00 2.40 H new ATOM 717 N PRO B 27 -3.136 -8.109 -2.100 1.00 0.61 N ATOM 718 CA PRO B 27 -1.985 -8.716 -2.848 1.00 1.30 C ATOM 719 C PRO B 27 -1.212 -9.867 -2.134 1.00 1.31 C ATOM 720 O PRO B 27 -1.601 -10.361 -1.095 1.00 1.87 O ATOM 721 CB PRO B 27 -1.117 -7.490 -3.137 1.00 1.71 C ATOM 722 CG PRO B 27 -1.239 -6.721 -1.786 1.00 1.36 C ATOM 723 CD PRO B 27 -2.764 -6.773 -1.550 1.00 0.79 C ATOM 0 HA PRO B 27 -2.326 -9.255 -3.732 1.00 1.30 H new ATOM 0 HB2 PRO B 27 -0.086 -7.759 -3.368 1.00 1.71 H new ATOM 0 HB3 PRO B 27 -1.491 -6.908 -3.979 1.00 1.71 H new ATOM 0 HG2 PRO B 27 -0.682 -7.206 -0.984 1.00 1.36 H new ATOM 0 HG3 PRO B 27 -0.868 -5.699 -1.859 1.00 1.36 H new ATOM 0 HD2 PRO B 27 -3.013 -6.687 -0.492 1.00 0.79 H new ATOM 0 HD3 PRO B 27 -3.281 -5.964 -2.066 1.00 0.79 H new ATOM 731 N LYS B 28 -0.140 -10.276 -2.752 1.00 1.18 N ATOM 732 CA LYS B 28 0.780 -11.342 -2.291 1.00 1.22 C ATOM 733 C LYS B 28 2.213 -10.729 -2.263 1.00 0.98 C ATOM 734 O LYS B 28 2.709 -10.367 -1.216 1.00 2.09 O ATOM 735 CB LYS B 28 0.603 -12.531 -3.301 1.00 1.47 C ATOM 736 CG LYS B 28 -0.912 -12.855 -3.507 1.00 1.78 C ATOM 737 CD LYS B 28 -1.506 -13.284 -2.140 1.00 2.50 C ATOM 738 CE LYS B 28 -3.036 -13.432 -2.182 1.00 3.88 C ATOM 739 NZ LYS B 28 -3.620 -12.210 -1.543 1.00 5.01 N ATOM 0 H LYS B 28 0.153 -9.869 -3.640 1.00 1.18 H new ATOM 0 HA LYS B 28 0.581 -11.722 -1.289 1.00 1.22 H new ATOM 0 HB2 LYS B 28 1.059 -12.274 -4.257 1.00 1.47 H new ATOM 0 HB3 LYS B 28 1.122 -13.414 -2.927 1.00 1.47 H new ATOM 0 HG2 LYS B 28 -1.438 -11.982 -3.893 1.00 1.78 H new ATOM 0 HG3 LYS B 28 -1.034 -13.651 -4.241 1.00 1.78 H new ATOM 0 HD2 LYS B 28 -1.061 -14.231 -1.836 1.00 2.50 H new ATOM 0 HD3 LYS B 28 -1.236 -12.547 -1.383 1.00 2.50 H new ATOM 0 HE2 LYS B 28 -3.384 -13.532 -3.210 1.00 3.88 H new ATOM 0 HE3 LYS B 28 -3.350 -14.331 -1.651 1.00 3.88 H new ATOM 0 HZ1 LYS B 28 -4.357 -12.491 -0.865 1.00 5.01 H new ATOM 0 HZ2 LYS B 28 -2.872 -11.688 -1.044 1.00 5.01 H new ATOM 0 HZ3 LYS B 28 -4.038 -11.601 -2.275 1.00 5.01 H new ATOM 753 N THR B 29 2.823 -10.628 -3.411 1.00 1.16 N ATOM 754 CA THR B 29 4.181 -10.055 -3.561 1.00 0.69 C ATOM 755 C THR B 29 4.218 -9.118 -4.749 1.00 1.44 C ATOM 756 O THR B 29 3.759 -9.420 -5.835 1.00 1.97 O ATOM 757 CB THR B 29 5.296 -11.083 -3.825 1.00 1.79 C ATOM 758 OG1 THR B 29 4.791 -11.904 -4.864 1.00 2.49 O ATOM 759 CG2 THR B 29 5.545 -11.942 -2.640 1.00 2.03 C ATOM 760 OXT THR B 29 4.760 -8.082 -4.513 1.00 2.53 O ATOM 0 H THR B 29 2.410 -10.936 -4.291 1.00 1.16 H new ATOM 0 HA THR B 29 4.369 -9.568 -2.604 1.00 0.69 H new ATOM 0 HB THR B 29 6.232 -10.580 -4.068 1.00 1.79 H new ATOM 0 HG1 THR B 29 4.282 -11.355 -5.496 1.00 2.49 H new ATOM 0 HG21 THR B 29 6.339 -12.654 -2.867 1.00 2.03 H new ATOM 0 HG22 THR B 29 5.846 -11.320 -1.797 1.00 2.03 H new ATOM 0 HG23 THR B 29 4.634 -12.483 -2.385 1.00 2.03 H new TER 768 THR B 29