USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 345 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 12 SER OG : rot -72:sc= 1.92 USER MOD Set 1.2: A 15 GLN : amide:sc= -4.45! C(o=-3.6!,f=-11!) USER MOD Set 1.3: B 3 ASN : amide:sc= -1.03 K(o=-3.6,f=-5.4) USER MOD Single : A 5 GLN : amide:sc= 0.824 K(o=0.82,f=-0.089) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot -134:sc= 0.237 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN :FLIP amide:sc= -0.337 F(o=-2.5,f=-0.34) USER MOD Single : A 19 TYR OH : rot -97:sc= -3.76! USER MOD Single : A 21 ASN : amide:sc= 0.924 K(o=0.92,f=-1.7) USER MOD Single : B 1 PHE N :NH3+ -121:sc= 0.0638 (180deg=0) USER MOD Single : B 4 GLN : amide:sc= -11! C(o=-11!,f=-17!) USER MOD Single : B 5 HIS : no HE2:sc= 1.23 K(o=1.2,f=-3.8!) USER MOD Single : B 10 HIS : no HE2:sc= -0.136 K(o=-0.14,f=-6.1!) USER MOD Single : B 16 TYR OH : rot 144:sc= 0.627 USER MOD Single : B 26 TYR OH : rot 57:sc= 1.11 USER MOD ----------------------------------------------------------------- ATOM 8 N ILE A 2 -1.180 -4.976 -2.876 1.00 1.50 N ATOM 9 CA ILE A 2 -0.210 -4.242 -1.988 1.00 1.09 C ATOM 10 C ILE A 2 0.916 -5.143 -1.423 1.00 1.04 C ATOM 11 O ILE A 2 2.071 -4.775 -1.438 1.00 0.79 O ATOM 12 CB ILE A 2 -1.012 -3.571 -0.815 1.00 0.96 C ATOM 13 CG1 ILE A 2 -0.123 -2.431 -0.240 1.00 1.16 C ATOM 14 CG2 ILE A 2 -1.336 -4.558 0.327 1.00 1.83 C ATOM 15 CD1 ILE A 2 -0.678 -1.888 1.100 1.00 1.15 C ATOM 0 HA ILE A 2 0.290 -3.490 -2.599 1.00 1.09 H new ATOM 0 HB ILE A 2 -1.961 -3.208 -1.210 1.00 0.96 H new ATOM 0 HG12 ILE A 2 0.891 -2.802 -0.090 1.00 1.16 H new ATOM 0 HG13 ILE A 2 -0.061 -1.618 -0.964 1.00 1.16 H new ATOM 0 HG21 ILE A 2 -1.891 -4.040 1.109 1.00 1.83 H new ATOM 0 HG22 ILE A 2 -1.938 -5.379 -0.062 1.00 1.83 H new ATOM 0 HG23 ILE A 2 -0.408 -4.953 0.741 1.00 1.83 H new ATOM 0 HD11 ILE A 2 -0.028 -1.094 1.468 1.00 1.15 H new ATOM 0 HD12 ILE A 2 -1.682 -1.493 0.945 1.00 1.15 H new ATOM 0 HD13 ILE A 2 -0.715 -2.695 1.832 1.00 1.15 H new ATOM 27 N VAL A 3 0.602 -6.305 -0.922 1.00 1.29 N ATOM 28 CA VAL A 3 1.685 -7.196 -0.362 1.00 1.31 C ATOM 29 C VAL A 3 2.823 -7.442 -1.371 1.00 1.58 C ATOM 30 O VAL A 3 3.991 -7.294 -1.071 1.00 1.29 O ATOM 31 CB VAL A 3 1.024 -8.541 0.095 1.00 1.24 C ATOM 32 CG1 VAL A 3 0.045 -8.250 1.240 1.00 1.08 C ATOM 33 CG2 VAL A 3 0.240 -9.220 -1.043 1.00 1.58 C ATOM 0 H VAL A 3 -0.344 -6.683 -0.871 1.00 1.29 H new ATOM 0 HA VAL A 3 2.150 -6.699 0.490 1.00 1.31 H new ATOM 0 HB VAL A 3 1.824 -9.211 0.409 1.00 1.24 H new ATOM 0 HG11 VAL A 3 -0.421 -9.180 1.566 1.00 1.08 H new ATOM 0 HG12 VAL A 3 0.584 -7.802 2.075 1.00 1.08 H new ATOM 0 HG13 VAL A 3 -0.725 -7.560 0.894 1.00 1.08 H new ATOM 0 HG21 VAL A 3 -0.200 -10.148 -0.678 1.00 1.58 H new ATOM 0 HG22 VAL A 3 -0.551 -8.554 -1.387 1.00 1.58 H new ATOM 0 HG23 VAL A 3 0.915 -9.439 -1.870 1.00 1.58 H new ATOM 43 N GLU A 4 2.487 -7.803 -2.563 1.00 2.42 N ATOM 44 CA GLU A 4 3.545 -8.043 -3.576 1.00 2.74 C ATOM 45 C GLU A 4 4.098 -6.653 -3.979 1.00 2.36 C ATOM 46 O GLU A 4 5.226 -6.335 -3.645 1.00 1.87 O ATOM 47 CB GLU A 4 2.916 -8.819 -4.799 1.00 3.47 C ATOM 48 CG GLU A 4 1.330 -8.876 -4.826 1.00 4.40 C ATOM 49 CD GLU A 4 0.622 -7.546 -4.987 1.00 5.05 C ATOM 50 OE1 GLU A 4 0.645 -6.773 -4.056 1.00 4.71 O ATOM 51 OE2 GLU A 4 0.086 -7.365 -6.052 1.00 6.03 O ATOM 0 H GLU A 4 1.530 -7.944 -2.886 1.00 2.42 H new ATOM 0 HA GLU A 4 4.361 -8.657 -3.195 1.00 2.74 H new ATOM 0 HB2 GLU A 4 3.262 -8.351 -5.721 1.00 3.47 H new ATOM 0 HB3 GLU A 4 3.299 -9.839 -4.796 1.00 3.47 H new ATOM 0 HG2 GLU A 4 1.023 -9.530 -5.642 1.00 4.40 H new ATOM 0 HG3 GLU A 4 0.987 -9.339 -3.901 1.00 4.40 H new ATOM 58 N GLN A 5 3.317 -5.864 -4.657 1.00 2.68 N ATOM 59 CA GLN A 5 3.751 -4.487 -5.100 1.00 2.44 C ATOM 60 C GLN A 5 4.546 -3.674 -4.047 1.00 1.83 C ATOM 61 O GLN A 5 5.475 -2.967 -4.373 1.00 1.84 O ATOM 62 CB GLN A 5 2.490 -3.666 -5.508 1.00 2.56 C ATOM 63 CG GLN A 5 1.570 -4.415 -6.526 1.00 2.90 C ATOM 64 CD GLN A 5 2.325 -5.133 -7.633 1.00 2.25 C ATOM 65 OE1 GLN A 5 3.224 -4.630 -8.268 1.00 2.37 O ATOM 66 NE2 GLN A 5 2.008 -6.338 -7.929 1.00 2.23 N ATOM 0 H GLN A 5 2.368 -6.112 -4.936 1.00 2.68 H new ATOM 0 HA GLN A 5 4.434 -4.650 -5.933 1.00 2.44 H new ATOM 0 HB2 GLN A 5 1.914 -3.429 -4.614 1.00 2.56 H new ATOM 0 HB3 GLN A 5 2.807 -2.718 -5.944 1.00 2.56 H new ATOM 0 HG2 GLN A 5 0.963 -5.141 -5.985 1.00 2.90 H new ATOM 0 HG3 GLN A 5 0.884 -3.697 -6.975 1.00 2.90 H new ATOM 0 HE21 GLN A 5 1.257 -6.807 -7.423 1.00 2.23 H new ATOM 0 HE22 GLN A 5 2.507 -6.829 -8.671 1.00 2.23 H new ATOM 75 N CYS A 6 4.155 -3.801 -2.811 1.00 1.37 N ATOM 76 CA CYS A 6 4.823 -3.064 -1.686 1.00 0.90 C ATOM 77 C CYS A 6 5.632 -3.826 -0.630 1.00 1.23 C ATOM 78 O CYS A 6 6.602 -3.296 -0.133 1.00 1.35 O ATOM 79 CB CYS A 6 3.742 -2.279 -0.977 1.00 0.44 C ATOM 80 SG CYS A 6 4.376 -1.090 0.224 1.00 2.61 S ATOM 0 H CYS A 6 3.381 -4.398 -2.519 1.00 1.37 H new ATOM 0 HA CYS A 6 5.600 -2.488 -2.188 1.00 0.90 H new ATOM 0 HB2 CYS A 6 3.145 -1.749 -1.719 1.00 0.44 H new ATOM 0 HB3 CYS A 6 3.075 -2.975 -0.468 1.00 0.44 H new ATOM 86 N CYS A 7 5.238 -5.017 -0.301 1.00 1.49 N ATOM 87 CA CYS A 7 5.998 -5.798 0.735 1.00 1.79 C ATOM 88 C CYS A 7 6.978 -6.860 0.149 1.00 2.16 C ATOM 89 O CYS A 7 7.785 -7.423 0.858 1.00 2.28 O ATOM 90 CB CYS A 7 4.873 -6.366 1.648 1.00 1.68 C ATOM 91 SG CYS A 7 5.312 -7.405 3.065 1.00 1.81 S ATOM 0 H CYS A 7 4.427 -5.493 -0.696 1.00 1.49 H new ATOM 0 HA CYS A 7 6.701 -5.181 1.295 1.00 1.79 H new ATOM 0 HB2 CYS A 7 4.303 -5.519 2.029 1.00 1.68 H new ATOM 0 HB3 CYS A 7 4.200 -6.945 1.015 1.00 1.68 H new ATOM 97 N THR A 8 6.891 -7.113 -1.134 1.00 2.37 N ATOM 98 CA THR A 8 7.820 -8.128 -1.803 1.00 2.66 C ATOM 99 C THR A 8 8.609 -7.448 -2.931 1.00 2.32 C ATOM 100 O THR A 8 9.718 -7.813 -3.255 1.00 2.40 O ATOM 101 CB THR A 8 7.028 -9.325 -2.415 1.00 3.14 C ATOM 102 OG1 THR A 8 8.033 -10.306 -2.592 1.00 3.91 O ATOM 103 CG2 THR A 8 6.704 -9.235 -3.909 1.00 4.65 C ATOM 0 H THR A 8 6.222 -6.669 -1.763 1.00 2.37 H new ATOM 0 HA THR A 8 8.491 -8.507 -1.032 1.00 2.66 H new ATOM 0 HB THR A 8 6.142 -9.442 -1.791 1.00 3.14 H new ATOM 0 HG1 THR A 8 7.636 -11.115 -2.977 1.00 3.91 H new ATOM 0 HG21 THR A 8 6.153 -10.124 -4.216 1.00 4.65 H new ATOM 0 HG22 THR A 8 6.098 -8.349 -4.097 1.00 4.65 H new ATOM 0 HG23 THR A 8 7.631 -9.168 -4.479 1.00 4.65 H new ATOM 111 N SER A 9 7.960 -6.474 -3.502 1.00 2.14 N ATOM 112 CA SER A 9 8.486 -5.621 -4.628 1.00 1.91 C ATOM 113 C SER A 9 8.679 -4.196 -4.047 1.00 0.92 C ATOM 114 O SER A 9 8.983 -4.063 -2.878 1.00 0.31 O ATOM 115 CB SER A 9 7.446 -5.617 -5.765 1.00 2.41 C ATOM 116 OG SER A 9 8.087 -4.891 -6.815 1.00 2.80 O ATOM 0 H SER A 9 7.017 -6.211 -3.217 1.00 2.14 H new ATOM 0 HA SER A 9 9.428 -5.993 -5.030 1.00 1.91 H new ATOM 0 HB2 SER A 9 7.192 -6.630 -6.077 1.00 2.41 H new ATOM 0 HB3 SER A 9 6.518 -5.136 -5.456 1.00 2.41 H new ATOM 0 HG SER A 9 7.460 -4.239 -7.192 1.00 2.80 H new ATOM 122 N ILE A 10 8.521 -3.170 -4.826 1.00 1.39 N ATOM 123 CA ILE A 10 8.684 -1.771 -4.337 1.00 0.63 C ATOM 124 C ILE A 10 7.499 -0.886 -4.717 1.00 0.73 C ATOM 125 O ILE A 10 7.090 -0.703 -5.848 1.00 1.16 O ATOM 126 CB ILE A 10 10.021 -1.151 -4.889 1.00 0.78 C ATOM 127 CG1 ILE A 10 11.179 -1.747 -4.020 1.00 1.01 C ATOM 128 CG2 ILE A 10 9.969 0.391 -4.726 1.00 0.68 C ATOM 129 CD1 ILE A 10 12.486 -0.894 -4.080 1.00 0.87 C ATOM 0 H ILE A 10 8.278 -3.242 -5.814 1.00 1.39 H new ATOM 0 HA ILE A 10 8.726 -1.812 -3.249 1.00 0.63 H new ATOM 0 HB ILE A 10 10.171 -1.380 -5.944 1.00 0.78 H new ATOM 0 HG12 ILE A 10 10.847 -1.822 -2.984 1.00 1.01 H new ATOM 0 HG13 ILE A 10 11.396 -2.760 -4.359 1.00 1.01 H new ATOM 0 HG21 ILE A 10 10.892 0.828 -5.106 1.00 0.68 H new ATOM 0 HG22 ILE A 10 9.122 0.788 -5.286 1.00 0.68 H new ATOM 0 HG23 ILE A 10 9.856 0.642 -3.671 1.00 0.68 H new ATOM 0 HD11 ILE A 10 13.252 -1.357 -3.458 1.00 0.87 H new ATOM 0 HD12 ILE A 10 12.839 -0.840 -5.110 1.00 0.87 H new ATOM 0 HD13 ILE A 10 12.281 0.112 -3.714 1.00 0.87 H new ATOM 141 N CYS A 11 6.984 -0.329 -3.677 1.00 1.01 N ATOM 142 CA CYS A 11 5.829 0.570 -3.753 1.00 1.72 C ATOM 143 C CYS A 11 6.080 2.065 -3.506 1.00 1.81 C ATOM 144 O CYS A 11 6.747 2.547 -2.609 1.00 2.37 O ATOM 145 CB CYS A 11 4.804 0.096 -2.755 1.00 2.48 C ATOM 146 SG CYS A 11 5.345 0.131 -1.026 1.00 3.43 S ATOM 0 H CYS A 11 7.337 -0.470 -2.731 1.00 1.01 H new ATOM 0 HA CYS A 11 5.506 0.516 -4.793 1.00 1.72 H new ATOM 0 HB2 CYS A 11 3.911 0.713 -2.853 1.00 2.48 H new ATOM 0 HB3 CYS A 11 4.516 -0.924 -3.009 1.00 2.48 H new ATOM 152 N SER A 12 5.453 2.709 -4.419 1.00 1.40 N ATOM 153 CA SER A 12 5.416 4.200 -4.531 1.00 1.45 C ATOM 154 C SER A 12 3.998 4.603 -4.148 1.00 1.22 C ATOM 155 O SER A 12 3.167 3.727 -3.995 1.00 0.89 O ATOM 156 CB SER A 12 5.698 4.670 -5.955 1.00 1.32 C ATOM 157 OG SER A 12 6.894 3.997 -6.334 1.00 1.23 O ATOM 0 H SER A 12 4.921 2.240 -5.153 1.00 1.40 H new ATOM 0 HA SER A 12 6.177 4.647 -3.891 1.00 1.45 H new ATOM 0 HB2 SER A 12 4.875 4.419 -6.624 1.00 1.32 H new ATOM 0 HB3 SER A 12 5.824 5.752 -5.996 1.00 1.32 H new ATOM 0 HG SER A 12 7.654 4.386 -5.854 1.00 1.23 H new ATOM 163 N LEU A 13 3.711 5.870 -3.999 1.00 1.62 N ATOM 164 CA LEU A 13 2.314 6.293 -3.618 1.00 1.43 C ATOM 165 C LEU A 13 1.414 5.545 -4.589 1.00 1.29 C ATOM 166 O LEU A 13 0.608 4.727 -4.201 1.00 1.15 O ATOM 167 CB LEU A 13 2.267 7.842 -3.766 1.00 1.53 C ATOM 168 CG LEU A 13 1.294 8.459 -2.763 1.00 2.14 C ATOM 169 CD1 LEU A 13 1.877 8.361 -1.349 1.00 2.77 C ATOM 170 CD2 LEU A 13 1.146 9.935 -3.112 1.00 2.11 C ATOM 0 H LEU A 13 4.376 6.634 -4.122 1.00 1.62 H new ATOM 0 HA LEU A 13 2.000 6.063 -2.600 1.00 1.43 H new ATOM 0 HB2 LEU A 13 3.264 8.256 -3.613 1.00 1.53 H new ATOM 0 HB3 LEU A 13 1.965 8.105 -4.780 1.00 1.53 H new ATOM 0 HG LEU A 13 0.337 7.938 -2.801 1.00 2.14 H new ATOM 0 HD11 LEU A 13 1.180 8.802 -0.637 1.00 2.77 H new ATOM 0 HD12 LEU A 13 2.041 7.314 -1.095 1.00 2.77 H new ATOM 0 HD13 LEU A 13 2.825 8.897 -1.308 1.00 2.77 H new ATOM 0 HD21 LEU A 13 0.456 10.407 -2.413 1.00 2.11 H new ATOM 0 HD22 LEU A 13 2.118 10.423 -3.047 1.00 2.11 H new ATOM 0 HD23 LEU A 13 0.758 10.032 -4.126 1.00 2.11 H new ATOM 182 N TYR A 14 1.634 5.835 -5.831 1.00 1.44 N ATOM 183 CA TYR A 14 0.826 5.163 -6.889 1.00 1.31 C ATOM 184 C TYR A 14 0.791 3.640 -6.690 1.00 1.30 C ATOM 185 O TYR A 14 -0.262 3.071 -6.925 1.00 1.32 O ATOM 186 CB TYR A 14 1.388 5.575 -8.313 1.00 1.49 C ATOM 187 CG TYR A 14 2.816 6.089 -8.269 1.00 1.91 C ATOM 188 CD1 TYR A 14 3.057 7.349 -7.777 1.00 3.05 C ATOM 189 CD2 TYR A 14 3.863 5.314 -8.693 1.00 1.33 C ATOM 190 CE1 TYR A 14 4.343 7.827 -7.709 1.00 3.43 C ATOM 191 CE2 TYR A 14 5.152 5.796 -8.623 1.00 1.72 C ATOM 192 CZ TYR A 14 5.392 7.055 -8.128 1.00 2.71 C ATOM 193 OH TYR A 14 6.664 7.554 -8.030 1.00 3.14 O ATOM 0 H TYR A 14 2.330 6.501 -6.165 1.00 1.44 H new ATOM 0 HA TYR A 14 -0.210 5.496 -6.819 1.00 1.31 H new ATOM 0 HB2 TYR A 14 1.340 4.713 -8.978 1.00 1.49 H new ATOM 0 HB3 TYR A 14 0.745 6.344 -8.741 1.00 1.49 H new ATOM 0 HD1 TYR A 14 2.234 7.964 -7.443 1.00 3.05 H new ATOM 0 HD2 TYR A 14 3.678 4.324 -9.083 1.00 1.33 H new ATOM 0 HE1 TYR A 14 4.527 8.818 -7.322 1.00 3.43 H new ATOM 0 HE2 TYR A 14 5.975 5.183 -8.958 1.00 1.72 H new ATOM 0 HH TYR A 14 7.302 6.890 -8.365 1.00 3.14 H new ATOM 203 N GLN A 15 1.846 2.958 -6.261 1.00 1.32 N ATOM 204 CA GLN A 15 1.589 1.470 -6.134 1.00 1.31 C ATOM 205 C GLN A 15 0.510 1.190 -5.100 1.00 0.92 C ATOM 206 O GLN A 15 -0.332 0.323 -5.217 1.00 0.82 O ATOM 207 CB GLN A 15 2.858 0.660 -5.711 1.00 1.55 C ATOM 208 CG GLN A 15 3.805 0.403 -6.936 1.00 1.67 C ATOM 209 CD GLN A 15 4.624 1.627 -7.206 1.00 3.17 C ATOM 210 OE1 GLN A 15 4.124 2.661 -7.568 1.00 3.65 O ATOM 211 NE2 GLN A 15 5.890 1.581 -7.030 1.00 4.50 N ATOM 0 H GLN A 15 2.771 3.313 -6.018 1.00 1.32 H new ATOM 0 HA GLN A 15 1.278 1.149 -7.128 1.00 1.31 H new ATOM 0 HB2 GLN A 15 3.399 1.206 -4.938 1.00 1.55 H new ATOM 0 HB3 GLN A 15 2.556 -0.293 -5.276 1.00 1.55 H new ATOM 0 HG2 GLN A 15 4.458 -0.445 -6.731 1.00 1.67 H new ATOM 0 HG3 GLN A 15 3.215 0.147 -7.816 1.00 1.67 H new ATOM 0 HE21 GLN A 15 6.331 0.714 -6.724 1.00 4.50 H new ATOM 0 HE22 GLN A 15 6.458 2.411 -7.196 1.00 4.50 H new ATOM 220 N LEU A 16 0.581 1.967 -4.079 1.00 0.94 N ATOM 221 CA LEU A 16 -0.396 1.837 -2.990 1.00 0.58 C ATOM 222 C LEU A 16 -1.762 2.319 -3.553 1.00 0.77 C ATOM 223 O LEU A 16 -2.799 1.757 -3.265 1.00 0.82 O ATOM 224 CB LEU A 16 0.173 2.667 -1.792 1.00 0.53 C ATOM 225 CG LEU A 16 1.580 2.088 -1.396 1.00 0.52 C ATOM 226 CD1 LEU A 16 2.024 2.637 -0.048 1.00 1.14 C ATOM 227 CD2 LEU A 16 1.561 0.553 -1.257 1.00 0.99 C ATOM 0 H LEU A 16 1.282 2.696 -3.949 1.00 0.94 H new ATOM 0 HA LEU A 16 -0.559 0.824 -2.622 1.00 0.58 H new ATOM 0 HB2 LEU A 16 0.262 3.717 -2.069 1.00 0.53 H new ATOM 0 HB3 LEU A 16 -0.508 2.618 -0.942 1.00 0.53 H new ATOM 0 HG LEU A 16 2.260 2.383 -2.196 1.00 0.52 H new ATOM 0 HD11 LEU A 16 3.000 2.225 0.209 1.00 1.14 H new ATOM 0 HD12 LEU A 16 2.092 3.724 -0.102 1.00 1.14 H new ATOM 0 HD13 LEU A 16 1.299 2.356 0.716 1.00 1.14 H new ATOM 0 HD21 LEU A 16 2.555 0.200 -0.982 1.00 0.99 H new ATOM 0 HD22 LEU A 16 0.848 0.266 -0.484 1.00 0.99 H new ATOM 0 HD23 LEU A 16 1.266 0.105 -2.206 1.00 0.99 H new ATOM 239 N GLU A 17 -1.757 3.340 -4.354 1.00 0.93 N ATOM 240 CA GLU A 17 -3.056 3.853 -4.945 1.00 1.11 C ATOM 241 C GLU A 17 -3.755 2.720 -5.708 1.00 1.28 C ATOM 242 O GLU A 17 -4.925 2.425 -5.548 1.00 1.30 O ATOM 243 CB GLU A 17 -2.725 5.022 -5.875 1.00 1.29 C ATOM 244 CG GLU A 17 -2.076 6.152 -5.014 1.00 2.68 C ATOM 245 CD GLU A 17 -1.351 7.226 -5.837 1.00 3.36 C ATOM 246 OE1 GLU A 17 -1.640 7.346 -7.014 1.00 3.12 O ATOM 247 OE2 GLU A 17 -0.523 7.866 -5.219 1.00 4.35 O ATOM 0 H GLU A 17 -0.921 3.853 -4.636 1.00 0.93 H new ATOM 0 HA GLU A 17 -3.732 4.195 -4.162 1.00 1.11 H new ATOM 0 HB2 GLU A 17 -2.042 4.702 -6.662 1.00 1.29 H new ATOM 0 HB3 GLU A 17 -3.628 5.387 -6.365 1.00 1.29 H new ATOM 0 HG2 GLU A 17 -2.852 6.630 -4.416 1.00 2.68 H new ATOM 0 HG3 GLU A 17 -1.368 5.703 -4.318 1.00 2.68 H new ATOM 254 N ASN A 18 -2.979 2.102 -6.547 1.00 1.45 N ATOM 255 CA ASN A 18 -3.449 0.954 -7.390 1.00 1.62 C ATOM 256 C ASN A 18 -4.338 -0.076 -6.625 1.00 1.60 C ATOM 257 O ASN A 18 -5.215 -0.686 -7.199 1.00 1.84 O ATOM 258 CB ASN A 18 -2.184 0.310 -7.950 1.00 1.54 C ATOM 259 CG ASN A 18 -1.456 1.197 -8.940 1.00 3.47 C ATOM 260 OD1 ASN A 18 -1.736 2.441 -9.077 1.00 3.81 O flip ATOM 261 ND2 ASN A 18 -0.575 0.776 -9.645 1.00 4.90 N flip ATOM 0 H ASN A 18 -2.000 2.349 -6.694 1.00 1.45 H new ATOM 0 HA ASN A 18 -4.108 1.318 -8.178 1.00 1.62 H new ATOM 0 HB2 ASN A 18 -1.512 0.066 -7.127 1.00 1.54 H new ATOM 0 HB3 ASN A 18 -2.446 -0.629 -8.437 1.00 1.54 H new ATOM 0 HD21 ASN A 18 -0.301 -0.205 -9.588 1.00 4.90 H new ATOM 0 HD22 ASN A 18 -0.103 1.400 -10.299 1.00 4.90 H new ATOM 268 N TYR A 19 -4.086 -0.243 -5.353 1.00 1.35 N ATOM 269 CA TYR A 19 -4.883 -1.213 -4.515 1.00 1.41 C ATOM 270 C TYR A 19 -5.779 -0.513 -3.386 1.00 1.14 C ATOM 271 O TYR A 19 -6.862 -0.977 -3.086 1.00 1.35 O ATOM 272 CB TYR A 19 -3.831 -2.258 -3.863 1.00 1.31 C ATOM 273 CG TYR A 19 -3.671 -1.693 -2.480 1.00 1.19 C ATOM 274 CD1 TYR A 19 -4.568 -2.071 -1.514 1.00 2.42 C ATOM 275 CD2 TYR A 19 -2.754 -0.722 -2.218 1.00 2.20 C ATOM 276 CE1 TYR A 19 -4.560 -1.462 -0.299 1.00 4.23 C ATOM 277 CE2 TYR A 19 -2.745 -0.109 -0.991 1.00 3.77 C ATOM 278 CZ TYR A 19 -3.663 -0.487 -0.036 1.00 4.78 C ATOM 279 OH TYR A 19 -3.766 0.099 1.191 1.00 6.68 O ATOM 0 H TYR A 19 -3.354 0.254 -4.845 1.00 1.35 H new ATOM 0 HA TYR A 19 -5.603 -1.719 -5.158 1.00 1.41 H new ATOM 0 HB2 TYR A 19 -4.219 -3.276 -3.848 1.00 1.31 H new ATOM 0 HB3 TYR A 19 -2.887 -2.284 -4.408 1.00 1.31 H new ATOM 0 HD1 TYR A 19 -5.282 -2.854 -1.719 1.00 2.42 H new ATOM 0 HD2 TYR A 19 -2.037 -0.435 -2.973 1.00 2.20 H new ATOM 0 HE1 TYR A 19 -5.272 -1.758 0.457 1.00 4.23 H new ATOM 0 HE2 TYR A 19 -2.023 0.665 -0.775 1.00 3.77 H new ATOM 0 HH TYR A 19 -4.277 0.932 1.114 1.00 6.68 H new ATOM 289 N CYS A 20 -5.323 0.559 -2.762 1.00 0.69 N ATOM 290 CA CYS A 20 -6.109 1.275 -1.673 1.00 0.31 C ATOM 291 C CYS A 20 -7.510 1.812 -2.103 1.00 0.29 C ATOM 292 O CYS A 20 -8.127 2.608 -1.440 1.00 1.14 O ATOM 293 CB CYS A 20 -5.154 2.417 -1.105 1.00 0.32 C ATOM 294 SG CYS A 20 -5.447 2.839 0.629 1.00 0.83 S ATOM 0 H CYS A 20 -4.417 0.982 -2.963 1.00 0.69 H new ATOM 0 HA CYS A 20 -6.375 0.555 -0.899 1.00 0.31 H new ATOM 0 HB2 CYS A 20 -4.118 2.098 -1.219 1.00 0.32 H new ATOM 0 HB3 CYS A 20 -5.280 3.314 -1.711 1.00 0.32 H new ATOM 300 N ASN A 21 -8.002 1.334 -3.199 1.00 0.73 N ATOM 301 CA ASN A 21 -9.321 1.719 -3.772 1.00 0.86 C ATOM 302 C ASN A 21 -10.343 0.553 -3.581 1.00 2.47 C ATOM 303 O ASN A 21 -10.560 0.118 -2.452 1.00 2.98 O ATOM 304 CB ASN A 21 -9.028 2.064 -5.252 1.00 1.13 C ATOM 305 CG ASN A 21 -8.449 0.865 -5.948 1.00 2.18 C ATOM 306 OD1 ASN A 21 -9.134 -0.057 -6.309 1.00 2.83 O ATOM 307 ND2 ASN A 21 -7.192 0.782 -6.172 1.00 2.65 N ATOM 0 H ASN A 21 -7.509 0.642 -3.763 1.00 0.73 H new ATOM 0 HA ASN A 21 -9.782 2.575 -3.280 1.00 0.86 H new ATOM 0 HB2 ASN A 21 -9.945 2.378 -5.750 1.00 1.13 H new ATOM 0 HB3 ASN A 21 -8.332 2.901 -5.309 1.00 1.13 H new ATOM 0 HD21 ASN A 21 -6.810 -0.041 -6.638 1.00 2.65 H new ATOM 0 HD22 ASN A 21 -6.572 1.539 -5.884 1.00 2.65 H new ATOM 315 N PHE B 1 8.444 10.199 2.056 1.00 7.12 N ATOM 316 CA PHE B 1 7.775 9.373 0.998 1.00 5.26 C ATOM 317 C PHE B 1 8.202 7.880 1.108 1.00 4.86 C ATOM 318 O PHE B 1 8.942 7.502 1.994 1.00 5.93 O ATOM 319 CB PHE B 1 8.170 10.038 -0.357 1.00 4.56 C ATOM 320 CG PHE B 1 7.365 9.503 -1.560 1.00 2.75 C ATOM 321 CD1 PHE B 1 6.183 10.110 -1.923 1.00 2.25 C ATOM 322 CD2 PHE B 1 7.802 8.425 -2.297 1.00 2.15 C ATOM 323 CE1 PHE B 1 5.451 9.652 -2.999 1.00 0.99 C ATOM 324 CE2 PHE B 1 7.077 7.958 -3.377 1.00 1.76 C ATOM 325 CZ PHE B 1 5.899 8.574 -3.731 1.00 1.36 C ATOM 0 H1 PHE B 1 7.721 10.657 2.648 1.00 7.12 H new ATOM 0 H2 PHE B 1 9.040 9.587 2.649 1.00 7.12 H new ATOM 0 H3 PHE B 1 9.035 10.927 1.606 1.00 7.12 H new ATOM 0 HA PHE B 1 6.690 9.353 1.101 1.00 5.26 H new ATOM 0 HB2 PHE B 1 8.023 11.115 -0.281 1.00 4.56 H new ATOM 0 HB3 PHE B 1 9.232 9.873 -0.538 1.00 4.56 H new ATOM 0 HD1 PHE B 1 5.824 10.957 -1.357 1.00 2.25 H new ATOM 0 HD2 PHE B 1 8.726 7.936 -2.027 1.00 2.15 H new ATOM 0 HE1 PHE B 1 4.525 10.139 -3.268 1.00 0.99 H new ATOM 0 HE2 PHE B 1 7.435 7.110 -3.942 1.00 1.76 H new ATOM 0 HZ PHE B 1 5.330 8.216 -4.576 1.00 1.36 H new ATOM 335 N VAL B 2 7.722 7.081 0.206 1.00 3.58 N ATOM 336 CA VAL B 2 8.010 5.629 0.142 1.00 3.23 C ATOM 337 C VAL B 2 9.003 5.272 -0.999 1.00 1.27 C ATOM 338 O VAL B 2 9.838 6.077 -1.356 1.00 1.05 O ATOM 339 CB VAL B 2 6.619 4.904 -0.006 1.00 4.41 C ATOM 340 CG1 VAL B 2 5.740 5.233 1.214 1.00 5.69 C ATOM 341 CG2 VAL B 2 5.871 5.438 -1.233 1.00 4.62 C ATOM 0 H VAL B 2 7.101 7.400 -0.537 1.00 3.58 H new ATOM 0 HA VAL B 2 8.516 5.294 1.048 1.00 3.23 H new ATOM 0 HB VAL B 2 6.803 3.834 -0.096 1.00 4.41 H new ATOM 0 HG11 VAL B 2 4.777 4.733 1.114 1.00 5.69 H new ATOM 0 HG12 VAL B 2 6.235 4.889 2.122 1.00 5.69 H new ATOM 0 HG13 VAL B 2 5.585 6.310 1.271 1.00 5.69 H new ATOM 0 HG21 VAL B 2 4.911 4.929 -1.324 1.00 4.62 H new ATOM 0 HG22 VAL B 2 5.704 6.509 -1.120 1.00 4.62 H new ATOM 0 HG23 VAL B 2 6.465 5.256 -2.129 1.00 4.62 H new ATOM 351 N ASN B 3 8.881 4.075 -1.501 1.00 0.99 N ATOM 352 CA ASN B 3 9.692 3.426 -2.624 1.00 1.30 C ATOM 353 C ASN B 3 10.630 2.263 -2.172 1.00 1.57 C ATOM 354 O ASN B 3 11.803 2.210 -2.483 1.00 2.40 O ATOM 355 CB ASN B 3 10.581 4.484 -3.366 1.00 2.25 C ATOM 356 CG ASN B 3 9.745 5.508 -4.096 1.00 2.39 C ATOM 357 OD1 ASN B 3 8.906 5.199 -4.904 1.00 2.91 O ATOM 358 ND2 ASN B 3 9.903 6.760 -3.880 1.00 2.22 N ATOM 0 H ASN B 3 8.171 3.436 -1.144 1.00 0.99 H new ATOM 0 HA ASN B 3 8.931 3.004 -3.281 1.00 1.30 H new ATOM 0 HB2 ASN B 3 11.224 4.988 -2.645 1.00 2.25 H new ATOM 0 HB3 ASN B 3 11.234 3.976 -4.075 1.00 2.25 H new ATOM 0 HD21 ASN B 3 9.332 7.440 -4.382 1.00 2.22 H new ATOM 0 HD22 ASN B 3 10.600 7.077 -3.206 1.00 2.22 H new ATOM 365 N GLN B 4 10.093 1.346 -1.424 1.00 1.37 N ATOM 366 CA GLN B 4 10.858 0.167 -0.914 1.00 1.75 C ATOM 367 C GLN B 4 9.865 -0.964 -0.550 1.00 1.71 C ATOM 368 O GLN B 4 8.794 -1.042 -1.119 1.00 1.58 O ATOM 369 CB GLN B 4 11.730 0.647 0.321 1.00 1.94 C ATOM 370 CG GLN B 4 10.850 1.407 1.369 1.00 2.55 C ATOM 371 CD GLN B 4 10.451 2.779 0.861 1.00 2.16 C ATOM 372 OE1 GLN B 4 9.400 3.286 1.154 1.00 2.58 O ATOM 373 NE2 GLN B 4 11.235 3.449 0.092 1.00 2.26 N ATOM 0 H GLN B 4 9.116 1.362 -1.131 1.00 1.37 H new ATOM 0 HA GLN B 4 11.534 -0.237 -1.668 1.00 1.75 H new ATOM 0 HB2 GLN B 4 12.202 -0.214 0.794 1.00 1.94 H new ATOM 0 HB3 GLN B 4 12.531 1.299 -0.027 1.00 1.94 H new ATOM 0 HG2 GLN B 4 9.956 0.823 1.588 1.00 2.55 H new ATOM 0 HG3 GLN B 4 11.401 1.509 2.304 1.00 2.55 H new ATOM 0 HE21 GLN B 4 12.136 3.058 -0.182 1.00 2.26 H new ATOM 0 HE22 GLN B 4 10.955 4.371 -0.243 1.00 2.26 H new ATOM 382 N HIS B 5 10.276 -1.757 0.387 1.00 2.02 N ATOM 383 CA HIS B 5 9.503 -2.926 0.909 1.00 2.19 C ATOM 384 C HIS B 5 8.827 -2.598 2.271 1.00 2.04 C ATOM 385 O HIS B 5 9.427 -2.665 3.327 1.00 2.07 O ATOM 386 CB HIS B 5 10.487 -4.120 1.065 1.00 2.69 C ATOM 387 CG HIS B 5 11.522 -4.135 -0.050 1.00 2.37 C ATOM 388 ND1 HIS B 5 11.260 -4.138 -1.306 1.00 2.28 N ATOM 389 CD2 HIS B 5 12.898 -4.149 0.015 1.00 2.30 C ATOM 390 CE1 HIS B 5 12.369 -4.151 -1.983 1.00 2.04 C ATOM 391 NE2 HIS B 5 13.414 -4.159 -1.197 1.00 2.07 N ATOM 0 H HIS B 5 11.178 -1.638 0.847 1.00 2.02 H new ATOM 0 HA HIS B 5 8.705 -3.177 0.210 1.00 2.19 H new ATOM 0 HB2 HIS B 5 10.990 -4.055 2.030 1.00 2.69 H new ATOM 0 HB3 HIS B 5 9.929 -5.056 1.059 1.00 2.69 H new ATOM 0 HD1 HIS B 5 10.324 -4.131 -1.711 1.00 2.28 H new ATOM 0 HD2 HIS B 5 13.472 -4.151 0.930 1.00 2.30 H new ATOM 0 HE1 HIS B 5 12.421 -4.155 -3.062 1.00 2.04 H new ATOM 399 N LEU B 6 7.584 -2.243 2.205 1.00 1.88 N ATOM 400 CA LEU B 6 6.795 -1.896 3.445 1.00 1.72 C ATOM 401 C LEU B 6 5.740 -3.007 3.610 1.00 1.66 C ATOM 402 O LEU B 6 5.242 -3.515 2.631 1.00 1.82 O ATOM 403 CB LEU B 6 6.116 -0.513 3.244 1.00 1.54 C ATOM 404 CG LEU B 6 7.128 0.511 2.749 1.00 1.80 C ATOM 405 CD1 LEU B 6 6.418 1.830 2.468 1.00 1.05 C ATOM 406 CD2 LEU B 6 8.202 0.773 3.799 1.00 2.80 C ATOM 0 H LEU B 6 7.056 -2.172 1.335 1.00 1.88 H new ATOM 0 HA LEU B 6 7.425 -1.832 4.332 1.00 1.72 H new ATOM 0 HB2 LEU B 6 5.300 -0.603 2.527 1.00 1.54 H new ATOM 0 HB3 LEU B 6 5.679 -0.176 4.184 1.00 1.54 H new ATOM 0 HG LEU B 6 7.592 0.114 1.846 1.00 1.80 H new ATOM 0 HD11 LEU B 6 7.141 2.564 2.113 1.00 1.05 H new ATOM 0 HD12 LEU B 6 5.654 1.677 1.706 1.00 1.05 H new ATOM 0 HD13 LEU B 6 5.951 2.194 3.383 1.00 1.05 H new ATOM 0 HD21 LEU B 6 8.911 1.508 3.419 1.00 2.80 H new ATOM 0 HD22 LEU B 6 7.737 1.154 4.708 1.00 2.80 H new ATOM 0 HD23 LEU B 6 8.727 -0.156 4.022 1.00 2.80 H new ATOM 418 N CYS B 7 5.399 -3.362 4.817 1.00 1.51 N ATOM 419 CA CYS B 7 4.371 -4.463 4.999 1.00 1.55 C ATOM 420 C CYS B 7 3.157 -4.227 5.944 1.00 1.41 C ATOM 421 O CYS B 7 2.013 -4.347 5.552 1.00 2.24 O ATOM 422 CB CYS B 7 5.195 -5.699 5.430 1.00 1.84 C ATOM 423 SG CYS B 7 4.479 -7.315 5.035 1.00 2.09 S ATOM 0 H CYS B 7 5.769 -2.957 5.677 1.00 1.51 H new ATOM 0 HA CYS B 7 3.839 -4.560 4.052 1.00 1.55 H new ATOM 0 HB2 CYS B 7 6.177 -5.636 4.962 1.00 1.84 H new ATOM 0 HB3 CYS B 7 5.351 -5.648 6.508 1.00 1.84 H new ATOM 429 N GLY B 8 3.420 -3.902 7.178 1.00 0.41 N ATOM 430 CA GLY B 8 2.305 -3.651 8.180 1.00 0.16 C ATOM 431 C GLY B 8 2.136 -2.174 8.443 1.00 0.58 C ATOM 432 O GLY B 8 1.910 -1.402 7.536 1.00 1.06 O ATOM 0 H GLY B 8 4.362 -3.795 7.554 1.00 0.41 H new ATOM 0 HA2 GLY B 8 1.371 -4.066 7.801 1.00 0.16 H new ATOM 0 HA3 GLY B 8 2.528 -4.167 9.114 1.00 0.16 H new ATOM 436 N ASP B 9 2.235 -1.822 9.675 1.00 0.44 N ATOM 437 CA ASP B 9 2.116 -0.415 10.148 1.00 0.81 C ATOM 438 C ASP B 9 2.730 0.584 9.101 1.00 1.01 C ATOM 439 O ASP B 9 2.080 1.361 8.431 1.00 1.15 O ATOM 440 CB ASP B 9 2.836 -0.473 11.533 1.00 0.91 C ATOM 441 CG ASP B 9 4.160 -1.212 11.406 1.00 1.34 C ATOM 442 OD1 ASP B 9 4.092 -2.425 11.373 1.00 1.60 O ATOM 443 OD2 ASP B 9 5.152 -0.523 11.325 1.00 1.86 O ATOM 0 H ASP B 9 2.404 -2.489 10.428 1.00 0.44 H new ATOM 0 HA ASP B 9 1.099 -0.037 10.254 1.00 0.81 H new ATOM 0 HB2 ASP B 9 3.009 0.537 11.904 1.00 0.91 H new ATOM 0 HB3 ASP B 9 2.199 -0.975 12.261 1.00 0.91 H new ATOM 448 N HIS B 10 4.014 0.484 8.978 1.00 1.07 N ATOM 449 CA HIS B 10 4.836 1.330 8.045 1.00 1.35 C ATOM 450 C HIS B 10 4.291 1.433 6.588 1.00 1.32 C ATOM 451 O HIS B 10 4.726 2.233 5.783 1.00 1.73 O ATOM 452 CB HIS B 10 6.229 0.716 8.125 1.00 1.46 C ATOM 453 CG HIS B 10 7.313 1.681 7.664 1.00 1.71 C ATOM 454 ND1 HIS B 10 7.267 2.441 6.627 1.00 1.71 N ATOM 455 CD2 HIS B 10 8.544 1.948 8.221 1.00 2.35 C ATOM 456 CE1 HIS B 10 8.366 3.126 6.532 1.00 2.05 C ATOM 457 NE2 HIS B 10 9.189 2.847 7.507 1.00 2.48 N ATOM 0 H HIS B 10 4.569 -0.185 9.512 1.00 1.07 H new ATOM 0 HA HIS B 10 4.815 2.376 8.350 1.00 1.35 H new ATOM 0 HB2 HIS B 10 6.430 0.410 9.152 1.00 1.46 H new ATOM 0 HB3 HIS B 10 6.263 -0.185 7.512 1.00 1.46 H new ATOM 0 HD1 HIS B 10 6.484 2.497 5.976 1.00 1.71 H new ATOM 0 HD2 HIS B 10 8.927 1.485 9.118 1.00 2.35 H new ATOM 0 HE1 HIS B 10 8.573 3.837 5.746 1.00 2.05 H new ATOM 465 N LEU B 11 3.347 0.598 6.285 1.00 0.89 N ATOM 466 CA LEU B 11 2.694 0.548 4.944 1.00 0.88 C ATOM 467 C LEU B 11 1.308 1.200 5.125 1.00 1.03 C ATOM 468 O LEU B 11 0.956 2.130 4.420 1.00 1.23 O ATOM 469 CB LEU B 11 2.632 -0.927 4.530 1.00 0.69 C ATOM 470 CG LEU B 11 1.875 -1.071 3.210 1.00 0.77 C ATOM 471 CD1 LEU B 11 2.285 0.016 2.197 1.00 1.24 C ATOM 472 CD2 LEU B 11 2.252 -2.404 2.617 1.00 1.12 C ATOM 0 H LEU B 11 2.980 -0.089 6.943 1.00 0.89 H new ATOM 0 HA LEU B 11 3.224 1.083 4.156 1.00 0.88 H new ATOM 0 HB2 LEU B 11 3.641 -1.326 4.425 1.00 0.69 H new ATOM 0 HB3 LEU B 11 2.138 -1.510 5.307 1.00 0.69 H new ATOM 0 HG LEU B 11 0.807 -0.981 3.408 1.00 0.77 H new ATOM 0 HD11 LEU B 11 1.726 -0.120 1.271 1.00 1.24 H new ATOM 0 HD12 LEU B 11 2.067 1.000 2.612 1.00 1.24 H new ATOM 0 HD13 LEU B 11 3.352 -0.063 1.991 1.00 1.24 H new ATOM 0 HD21 LEU B 11 1.729 -2.542 1.671 1.00 1.12 H new ATOM 0 HD22 LEU B 11 3.328 -2.434 2.445 1.00 1.12 H new ATOM 0 HD23 LEU B 11 1.972 -3.201 3.306 1.00 1.12 H new ATOM 484 N VAL B 12 0.543 0.716 6.069 1.00 0.97 N ATOM 485 CA VAL B 12 -0.819 1.324 6.292 1.00 1.11 C ATOM 486 C VAL B 12 -0.730 2.851 6.466 1.00 1.25 C ATOM 487 O VAL B 12 -1.586 3.526 5.917 1.00 1.24 O ATOM 488 CB VAL B 12 -1.504 0.675 7.521 1.00 1.06 C ATOM 489 CG1 VAL B 12 -0.642 0.778 8.737 1.00 1.07 C ATOM 490 CG2 VAL B 12 -2.789 1.449 7.807 1.00 1.17 C ATOM 0 H VAL B 12 0.788 -0.057 6.687 1.00 0.97 H new ATOM 0 HA VAL B 12 -1.424 1.126 5.407 1.00 1.11 H new ATOM 0 HB VAL B 12 -1.692 -0.376 7.301 1.00 1.06 H new ATOM 0 HG11 VAL B 12 -1.149 0.314 9.583 1.00 1.07 H new ATOM 0 HG12 VAL B 12 0.304 0.268 8.557 1.00 1.07 H new ATOM 0 HG13 VAL B 12 -0.451 1.828 8.960 1.00 1.07 H new ATOM 0 HG21 VAL B 12 -3.293 1.012 8.669 1.00 1.17 H new ATOM 0 HG22 VAL B 12 -2.547 2.491 8.017 1.00 1.17 H new ATOM 0 HG23 VAL B 12 -3.446 1.397 6.939 1.00 1.17 H new ATOM 500 N GLU B 13 0.249 3.332 7.194 1.00 1.34 N ATOM 501 CA GLU B 13 0.427 4.819 7.408 1.00 1.47 C ATOM 502 C GLU B 13 0.069 5.623 6.125 1.00 1.21 C ATOM 503 O GLU B 13 -0.453 6.722 6.131 1.00 1.38 O ATOM 504 CB GLU B 13 1.899 5.061 7.839 1.00 1.68 C ATOM 505 CG GLU B 13 2.150 4.425 9.264 1.00 1.81 C ATOM 506 CD GLU B 13 1.202 4.946 10.335 1.00 1.11 C ATOM 507 OE1 GLU B 13 1.319 6.121 10.619 1.00 1.31 O ATOM 508 OE2 GLU B 13 0.412 4.146 10.805 1.00 1.31 O ATOM 0 H GLU B 13 0.948 2.754 7.660 1.00 1.34 H new ATOM 0 HA GLU B 13 -0.251 5.170 8.186 1.00 1.47 H new ATOM 0 HB2 GLU B 13 2.578 4.621 7.109 1.00 1.68 H new ATOM 0 HB3 GLU B 13 2.109 6.130 7.866 1.00 1.68 H new ATOM 0 HG2 GLU B 13 2.047 3.342 9.194 1.00 1.81 H new ATOM 0 HG3 GLU B 13 3.177 4.628 9.568 1.00 1.81 H new ATOM 515 N ALA B 14 0.377 4.997 5.016 1.00 0.93 N ATOM 516 CA ALA B 14 0.110 5.599 3.679 1.00 0.88 C ATOM 517 C ALA B 14 -1.367 5.343 3.320 1.00 0.88 C ATOM 518 O ALA B 14 -2.147 6.260 3.148 1.00 1.18 O ATOM 519 CB ALA B 14 1.129 4.922 2.708 1.00 1.02 C ATOM 0 H ALA B 14 0.811 4.075 4.984 1.00 0.93 H new ATOM 0 HA ALA B 14 0.246 6.679 3.633 1.00 0.88 H new ATOM 0 HB1 ALA B 14 0.991 5.318 1.702 1.00 1.02 H new ATOM 0 HB2 ALA B 14 2.145 5.131 3.043 1.00 1.02 H new ATOM 0 HB3 ALA B 14 0.964 3.845 2.700 1.00 1.02 H new ATOM 525 N LEU B 15 -1.687 4.085 3.200 1.00 0.74 N ATOM 526 CA LEU B 15 -3.058 3.592 2.878 1.00 0.74 C ATOM 527 C LEU B 15 -4.102 4.551 3.501 1.00 0.87 C ATOM 528 O LEU B 15 -4.985 4.999 2.803 1.00 0.90 O ATOM 529 CB LEU B 15 -3.124 2.146 3.433 1.00 1.06 C ATOM 530 CG LEU B 15 -1.860 1.319 3.041 1.00 1.36 C ATOM 531 CD1 LEU B 15 -2.019 -0.185 3.422 1.00 1.45 C ATOM 532 CD2 LEU B 15 -1.339 1.616 1.613 1.00 2.24 C ATOM 0 H LEU B 15 -1.009 3.333 3.320 1.00 0.74 H new ATOM 0 HA LEU B 15 -3.279 3.573 1.811 1.00 0.74 H new ATOM 0 HB2 LEU B 15 -3.216 2.177 4.519 1.00 1.06 H new ATOM 0 HB3 LEU B 15 -4.016 1.650 3.051 1.00 1.06 H new ATOM 0 HG LEU B 15 -1.031 1.669 3.656 1.00 1.36 H new ATOM 0 HD11 LEU B 15 -1.120 -0.730 3.134 1.00 1.45 H new ATOM 0 HD12 LEU B 15 -2.169 -0.274 4.498 1.00 1.45 H new ATOM 0 HD13 LEU B 15 -2.880 -0.603 2.900 1.00 1.45 H new ATOM 0 HD21 LEU B 15 -0.459 1.004 1.412 1.00 2.24 H new ATOM 0 HD22 LEU B 15 -2.117 1.383 0.886 1.00 2.24 H new ATOM 0 HD23 LEU B 15 -1.073 2.670 1.535 1.00 2.24 H new ATOM 544 N TYR B 16 -3.937 4.807 4.779 1.00 0.99 N ATOM 545 CA TYR B 16 -4.832 5.726 5.584 1.00 1.23 C ATOM 546 C TYR B 16 -5.520 6.831 4.742 1.00 1.06 C ATOM 547 O TYR B 16 -6.723 7.007 4.775 1.00 1.57 O ATOM 548 CB TYR B 16 -3.978 6.407 6.681 1.00 1.49 C ATOM 549 CG TYR B 16 -3.627 5.589 7.926 1.00 2.21 C ATOM 550 CD1 TYR B 16 -4.313 4.474 8.372 1.00 2.26 C ATOM 551 CD2 TYR B 16 -2.541 6.025 8.648 1.00 3.33 C ATOM 552 CE1 TYR B 16 -3.894 3.822 9.528 1.00 3.38 C ATOM 553 CE2 TYR B 16 -2.138 5.372 9.787 1.00 4.27 C ATOM 554 CZ TYR B 16 -2.807 4.270 10.232 1.00 4.29 C ATOM 555 OH TYR B 16 -2.373 3.617 11.358 1.00 5.41 O ATOM 0 H TYR B 16 -3.182 4.398 5.329 1.00 0.99 H new ATOM 0 HA TYR B 16 -5.626 5.106 6.000 1.00 1.23 H new ATOM 0 HB2 TYR B 16 -3.045 6.736 6.223 1.00 1.49 H new ATOM 0 HB3 TYR B 16 -4.506 7.303 7.007 1.00 1.49 H new ATOM 0 HD1 TYR B 16 -5.171 4.111 7.825 1.00 2.26 H new ATOM 0 HD2 TYR B 16 -1.996 6.895 8.314 1.00 3.33 H new ATOM 0 HE1 TYR B 16 -4.432 2.952 9.875 1.00 3.38 H new ATOM 0 HE2 TYR B 16 -1.282 5.735 10.336 1.00 4.27 H new ATOM 0 HH TYR B 16 -1.395 3.657 11.403 1.00 5.41 H new ATOM 565 N LEU B 17 -4.677 7.516 4.019 1.00 0.94 N ATOM 566 CA LEU B 17 -5.102 8.640 3.125 1.00 1.56 C ATOM 567 C LEU B 17 -5.044 8.215 1.647 1.00 1.28 C ATOM 568 O LEU B 17 -5.901 8.607 0.884 1.00 1.64 O ATOM 569 CB LEU B 17 -4.172 9.869 3.374 1.00 2.35 C ATOM 570 CG LEU B 17 -4.248 10.338 4.845 1.00 3.09 C ATOM 571 CD1 LEU B 17 -3.084 9.733 5.628 1.00 2.57 C ATOM 572 CD2 LEU B 17 -4.095 11.857 4.889 1.00 4.07 C ATOM 0 H LEU B 17 -3.673 7.338 4.009 1.00 0.94 H new ATOM 0 HA LEU B 17 -6.133 8.909 3.354 1.00 1.56 H new ATOM 0 HB2 LEU B 17 -3.144 9.606 3.126 1.00 2.35 H new ATOM 0 HB3 LEU B 17 -4.461 10.687 2.713 1.00 2.35 H new ATOM 0 HG LEU B 17 -5.201 10.029 5.274 1.00 3.09 H new ATOM 0 HD11 LEU B 17 -3.134 10.061 6.666 1.00 2.57 H new ATOM 0 HD12 LEU B 17 -3.145 8.645 5.588 1.00 2.57 H new ATOM 0 HD13 LEU B 17 -2.141 10.060 5.189 1.00 2.57 H new ATOM 0 HD21 LEU B 17 -4.147 12.198 5.923 1.00 4.07 H new ATOM 0 HD22 LEU B 17 -3.132 12.138 4.462 1.00 4.07 H new ATOM 0 HD23 LEU B 17 -4.896 12.320 4.313 1.00 4.07 H new ATOM 584 N VAL B 18 -4.049 7.450 1.264 1.00 0.85 N ATOM 585 CA VAL B 18 -3.958 6.996 -0.186 1.00 0.68 C ATOM 586 C VAL B 18 -5.352 6.503 -0.661 1.00 0.81 C ATOM 587 O VAL B 18 -5.837 6.841 -1.721 1.00 1.04 O ATOM 588 CB VAL B 18 -2.904 5.863 -0.277 1.00 0.85 C ATOM 589 CG1 VAL B 18 -2.890 5.292 -1.704 1.00 0.21 C ATOM 590 CG2 VAL B 18 -1.517 6.475 -0.070 1.00 1.48 C ATOM 0 H VAL B 18 -3.301 7.118 1.872 1.00 0.85 H new ATOM 0 HA VAL B 18 -3.653 7.820 -0.832 1.00 0.68 H new ATOM 0 HB VAL B 18 -3.141 5.098 0.463 1.00 0.85 H new ATOM 0 HG11 VAL B 18 -2.149 4.495 -1.770 1.00 0.21 H new ATOM 0 HG12 VAL B 18 -3.875 4.893 -1.946 1.00 0.21 H new ATOM 0 HG13 VAL B 18 -2.636 6.083 -2.410 1.00 0.21 H new ATOM 0 HG21 VAL B 18 -0.761 5.692 -0.131 1.00 1.48 H new ATOM 0 HG22 VAL B 18 -1.330 7.221 -0.842 1.00 1.48 H new ATOM 0 HG23 VAL B 18 -1.471 6.949 0.911 1.00 1.48 H new ATOM 600 N CYS B 19 -5.923 5.682 0.171 1.00 0.88 N ATOM 601 CA CYS B 19 -7.260 5.078 -0.032 1.00 1.19 C ATOM 602 C CYS B 19 -8.464 5.867 -0.655 1.00 0.81 C ATOM 603 O CYS B 19 -9.476 6.074 -0.007 1.00 0.78 O ATOM 604 CB CYS B 19 -7.617 4.501 1.366 1.00 1.90 C ATOM 605 SG CYS B 19 -6.983 2.879 1.861 1.00 2.18 S ATOM 0 H CYS B 19 -5.481 5.389 1.042 1.00 0.88 H new ATOM 0 HA CYS B 19 -7.138 4.380 -0.860 1.00 1.19 H new ATOM 0 HB2 CYS B 19 -7.280 5.222 2.111 1.00 1.90 H new ATOM 0 HB3 CYS B 19 -8.704 4.459 1.432 1.00 1.90 H new ATOM 611 N GLY B 20 -8.348 6.275 -1.886 1.00 1.58 N ATOM 612 CA GLY B 20 -9.412 7.018 -2.606 1.00 2.44 C ATOM 613 C GLY B 20 -10.043 5.878 -3.392 1.00 3.54 C ATOM 614 O GLY B 20 -9.568 4.759 -3.369 1.00 4.53 O ATOM 0 H GLY B 20 -7.513 6.113 -2.448 1.00 1.58 H new ATOM 0 HA2 GLY B 20 -10.118 7.497 -1.928 1.00 2.44 H new ATOM 0 HA3 GLY B 20 -9.011 7.798 -3.253 1.00 2.44 H new ATOM 618 N GLU B 21 -11.079 6.186 -4.077 1.00 3.80 N ATOM 619 CA GLU B 21 -11.859 5.171 -4.917 1.00 4.80 C ATOM 620 C GLU B 21 -11.915 3.831 -4.132 1.00 4.41 C ATOM 621 O GLU B 21 -11.868 2.713 -4.609 1.00 5.50 O ATOM 622 CB GLU B 21 -11.073 5.032 -6.188 1.00 5.48 C ATOM 623 CG GLU B 21 -10.634 6.473 -6.707 1.00 4.95 C ATOM 624 CD GLU B 21 -11.705 7.539 -6.476 1.00 4.65 C ATOM 625 OE1 GLU B 21 -12.713 7.451 -7.146 1.00 5.62 O ATOM 626 OE2 GLU B 21 -11.433 8.366 -5.619 1.00 3.79 O ATOM 0 H GLU B 21 -11.463 7.130 -4.115 1.00 3.80 H new ATOM 0 HA GLU B 21 -12.885 5.471 -5.130 1.00 4.80 H new ATOM 0 HB2 GLU B 21 -10.193 4.413 -6.017 1.00 5.48 H new ATOM 0 HB3 GLU B 21 -11.674 4.529 -6.946 1.00 5.48 H new ATOM 0 HG2 GLU B 21 -9.716 6.772 -6.201 1.00 4.95 H new ATOM 0 HG3 GLU B 21 -10.408 6.417 -7.772 1.00 4.95 H new ATOM 633 N ARG B 22 -12.039 4.064 -2.871 1.00 2.94 N ATOM 634 CA ARG B 22 -12.082 3.064 -1.816 1.00 2.18 C ATOM 635 C ARG B 22 -13.191 2.145 -1.243 1.00 2.38 C ATOM 636 O ARG B 22 -14.376 2.371 -1.144 1.00 2.98 O ATOM 637 CB ARG B 22 -11.384 3.907 -0.730 1.00 0.65 C ATOM 638 CG ARG B 22 -11.260 3.287 0.660 1.00 1.31 C ATOM 639 CD ARG B 22 -10.067 2.364 0.605 1.00 2.33 C ATOM 640 NE ARG B 22 -9.759 1.844 2.000 1.00 3.08 N ATOM 641 CZ ARG B 22 -10.285 2.315 3.051 1.00 2.78 C ATOM 642 NH1 ARG B 22 -9.712 3.304 3.563 1.00 2.73 N ATOM 643 NH2 ARG B 22 -11.322 1.779 3.507 1.00 3.16 N ATOM 0 H ARG B 22 -12.120 5.014 -2.508 1.00 2.94 H new ATOM 0 HA ARG B 22 -11.750 2.152 -2.312 1.00 2.18 H new ATOM 0 HB2 ARG B 22 -10.382 4.150 -1.083 1.00 0.65 H new ATOM 0 HB3 ARG B 22 -11.925 4.849 -0.633 1.00 0.65 H new ATOM 0 HG2 ARG B 22 -11.121 4.057 1.419 1.00 1.31 H new ATOM 0 HG3 ARG B 22 -12.164 2.739 0.924 1.00 1.31 H new ATOM 0 HD2 ARG B 22 -10.270 1.531 -0.068 1.00 2.33 H new ATOM 0 HD3 ARG B 22 -9.203 2.894 0.205 1.00 2.33 H new ATOM 0 HE ARG B 22 -9.094 1.076 2.094 1.00 3.08 H new ATOM 0 HH11 ARG B 22 -8.870 3.685 3.132 1.00 2.73 H new ATOM 0 HH12 ARG B 22 -10.088 3.729 4.411 1.00 2.73 H new ATOM 0 HH21 ARG B 22 -11.731 0.974 3.032 1.00 3.16 H new ATOM 0 HH22 ARG B 22 -11.757 2.148 4.353 1.00 3.16 H new ATOM 657 N GLY B 23 -12.536 1.077 -0.888 1.00 2.18 N ATOM 658 CA GLY B 23 -12.998 -0.199 -0.244 1.00 2.41 C ATOM 659 C GLY B 23 -11.895 -0.504 0.797 1.00 1.39 C ATOM 660 O GLY B 23 -12.132 -0.443 1.984 1.00 1.14 O ATOM 0 H GLY B 23 -11.529 1.038 -1.049 1.00 2.18 H new ATOM 0 HA2 GLY B 23 -13.973 -0.079 0.229 1.00 2.41 H new ATOM 0 HA3 GLY B 23 -13.094 -1.004 -0.973 1.00 2.41 H new ATOM 664 N PHE B 24 -10.718 -0.779 0.274 1.00 1.49 N ATOM 665 CA PHE B 24 -9.400 -1.129 0.989 1.00 0.57 C ATOM 666 C PHE B 24 -8.897 -2.551 0.579 1.00 0.74 C ATOM 667 O PHE B 24 -9.028 -3.509 1.316 1.00 1.14 O ATOM 668 CB PHE B 24 -9.546 -1.113 2.586 1.00 0.83 C ATOM 669 CG PHE B 24 -8.220 -0.884 3.360 1.00 0.81 C ATOM 670 CD1 PHE B 24 -6.991 -0.642 2.766 1.00 2.23 C ATOM 671 CD2 PHE B 24 -8.267 -0.899 4.745 1.00 1.23 C ATOM 672 CE1 PHE B 24 -5.869 -0.424 3.536 1.00 3.00 C ATOM 673 CE2 PHE B 24 -7.142 -0.678 5.509 1.00 1.48 C ATOM 674 CZ PHE B 24 -5.937 -0.440 4.903 1.00 2.32 C ATOM 0 H PHE B 24 -10.594 -0.777 -0.738 1.00 1.49 H new ATOM 0 HA PHE B 24 -8.688 -0.363 0.682 1.00 0.57 H new ATOM 0 HB2 PHE B 24 -10.252 -0.331 2.864 1.00 0.83 H new ATOM 0 HB3 PHE B 24 -9.978 -2.061 2.907 1.00 0.83 H new ATOM 0 HD1 PHE B 24 -6.912 -0.624 1.689 1.00 2.23 H new ATOM 0 HD2 PHE B 24 -9.209 -1.089 5.238 1.00 1.23 H new ATOM 0 HE1 PHE B 24 -4.921 -0.238 3.053 1.00 3.00 H new ATOM 0 HE2 PHE B 24 -7.210 -0.692 6.587 1.00 1.48 H new ATOM 0 HZ PHE B 24 -5.051 -0.267 5.496 1.00 2.32 H new ATOM 684 N PHE B 25 -8.309 -2.704 -0.578 1.00 0.80 N ATOM 685 CA PHE B 25 -7.838 -4.082 -0.974 1.00 1.30 C ATOM 686 C PHE B 25 -6.496 -4.553 -0.329 1.00 1.41 C ATOM 687 O PHE B 25 -5.584 -5.016 -0.983 1.00 1.81 O ATOM 688 CB PHE B 25 -7.789 -4.037 -2.528 1.00 1.61 C ATOM 689 CG PHE B 25 -9.144 -3.574 -3.117 1.00 1.03 C ATOM 690 CD1 PHE B 25 -10.356 -3.809 -2.487 1.00 0.82 C ATOM 691 CD2 PHE B 25 -9.154 -2.905 -4.321 1.00 2.08 C ATOM 692 CE1 PHE B 25 -11.541 -3.382 -3.050 1.00 0.82 C ATOM 693 CE2 PHE B 25 -10.337 -2.478 -4.885 1.00 1.90 C ATOM 694 CZ PHE B 25 -11.531 -2.715 -4.251 1.00 0.60 C ATOM 0 H PHE B 25 -8.134 -1.962 -1.256 1.00 0.80 H new ATOM 0 HA PHE B 25 -8.522 -4.839 -0.591 1.00 1.30 H new ATOM 0 HB2 PHE B 25 -6.999 -3.359 -2.850 1.00 1.61 H new ATOM 0 HB3 PHE B 25 -7.539 -5.025 -2.915 1.00 1.61 H new ATOM 0 HD1 PHE B 25 -10.373 -4.333 -1.543 1.00 0.82 H new ATOM 0 HD2 PHE B 25 -8.221 -2.712 -4.830 1.00 2.08 H new ATOM 0 HE1 PHE B 25 -12.477 -3.572 -2.546 1.00 0.82 H new ATOM 0 HE2 PHE B 25 -10.324 -1.955 -5.830 1.00 1.90 H new ATOM 0 HZ PHE B 25 -12.457 -2.379 -4.694 1.00 0.60 H new ATOM 704 N TYR B 26 -6.425 -4.437 0.968 1.00 1.26 N ATOM 705 CA TYR B 26 -5.194 -4.851 1.738 1.00 1.68 C ATOM 706 C TYR B 26 -5.456 -6.178 2.510 1.00 2.27 C ATOM 707 O TYR B 26 -5.013 -6.391 3.617 1.00 3.44 O ATOM 708 CB TYR B 26 -4.840 -3.663 2.700 1.00 2.18 C ATOM 709 CG TYR B 26 -3.663 -3.969 3.656 1.00 2.23 C ATOM 710 CD1 TYR B 26 -2.657 -4.877 3.363 1.00 2.11 C ATOM 711 CD2 TYR B 26 -3.613 -3.310 4.864 1.00 3.07 C ATOM 712 CE1 TYR B 26 -1.634 -5.113 4.263 1.00 2.45 C ATOM 713 CE2 TYR B 26 -2.588 -3.553 5.757 1.00 3.15 C ATOM 714 CZ TYR B 26 -1.603 -4.452 5.459 1.00 2.65 C ATOM 715 OH TYR B 26 -0.617 -4.701 6.375 1.00 2.94 O ATOM 0 H TYR B 26 -7.178 -4.066 1.547 1.00 1.26 H new ATOM 0 HA TYR B 26 -4.353 -5.050 1.074 1.00 1.68 H new ATOM 0 HB2 TYR B 26 -4.593 -2.785 2.103 1.00 2.18 H new ATOM 0 HB3 TYR B 26 -5.720 -3.410 3.291 1.00 2.18 H new ATOM 0 HD1 TYR B 26 -2.673 -5.406 2.421 1.00 2.11 H new ATOM 0 HD2 TYR B 26 -4.383 -2.596 5.116 1.00 3.07 H new ATOM 0 HE1 TYR B 26 -0.857 -5.822 4.020 1.00 2.45 H new ATOM 0 HE2 TYR B 26 -2.565 -3.027 6.700 1.00 3.15 H new ATOM 0 HH TYR B 26 0.259 -4.542 5.965 1.00 2.94 H new