USER MOD reduce.3.24.130724 H: found=0, std=0, add=345, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 347 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 18 ASN : amide:sc= -0.371 K(o=-0.27,f=-1.1) USER MOD Set 1.2: A 19 TYR OH : rot 54:sc= 0.0997 USER MOD Single : A 1 GLY N :NH3+ -113:sc= 0.124 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= -0.213 X(o=-0.21,f=-0.012) USER MOD Single : A 9 SER OG : rot 41:sc= 1.18 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0.0903 K(o=0.09,f=-5.8!) USER MOD Single : A 21 ASN : amide:sc= 0.514 K(o=0.51,f=-1.4) USER MOD Single : B 1 PHE N :NH3+ 128:sc= 0.425 (180deg=-0.645!) USER MOD Single : B 3 ASN :FLIP amide:sc= -0.575 F(o=-2,f=-0.58) USER MOD Single : B 4 GLN :FLIP amide:sc= -1.89! C(o=-2.9!,f=-1.9!) USER MOD Single : B 5 HIS : no HD1:sc=-0.00796 X(o=-0.008,f=0) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= 0.225 K(o=0.23,f=-1.6!) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 110:sc= 0.188 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -21.880 27.557 -9.672 1.00 0.00 N ATOM 2 CA GLY A 1 -22.282 26.451 -8.771 1.00 0.00 C ATOM 3 C GLY A 1 -22.652 25.213 -9.577 1.00 0.00 C ATOM 4 O GLY A 1 -22.931 25.359 -10.759 1.00 0.00 O ATOM 0 H1 GLY A 1 -20.869 27.761 -9.542 1.00 0.00 H new ATOM 0 H2 GLY A 1 -22.053 27.281 -10.660 1.00 0.00 H new ATOM 0 H3 GLY A 1 -22.436 28.407 -9.448 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -21.466 26.216 -8.087 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -23.130 26.761 -8.161 1.00 0.00 H new ATOM 10 N ILE A 2 -22.634 24.021 -8.964 1.00 0.00 N ATOM 11 CA ILE A 2 -22.777 22.716 -9.653 1.00 0.00 C ATOM 12 C ILE A 2 -24.182 22.413 -10.211 1.00 0.00 C ATOM 13 O ILE A 2 -24.281 21.774 -11.251 1.00 0.00 O ATOM 14 CB ILE A 2 -22.274 21.571 -8.729 1.00 0.00 C ATOM 15 CG1 ILE A 2 -22.266 20.165 -9.375 1.00 0.00 C ATOM 16 CG2 ILE A 2 -23.085 21.458 -7.425 1.00 0.00 C ATOM 17 CD1 ILE A 2 -21.334 20.050 -10.586 1.00 0.00 C ATOM 0 H ILE A 2 -22.518 23.927 -7.955 1.00 0.00 H new ATOM 0 HA ILE A 2 -22.150 22.783 -10.542 1.00 0.00 H new ATOM 0 HB ILE A 2 -21.245 21.870 -8.528 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -21.966 19.432 -8.626 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -23.280 19.910 -9.682 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -22.689 20.642 -6.820 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -23.011 22.392 -6.868 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -24.130 21.259 -7.663 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -21.381 19.037 -10.986 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -21.646 20.758 -11.354 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -20.312 20.273 -10.281 1.00 0.00 H new ATOM 29 N VAL A 3 -25.249 22.912 -9.573 1.00 0.00 N ATOM 30 CA VAL A 3 -26.669 22.524 -9.785 1.00 0.00 C ATOM 31 C VAL A 3 -27.151 22.437 -11.244 1.00 0.00 C ATOM 32 O VAL A 3 -28.052 21.659 -11.550 1.00 0.00 O ATOM 33 CB VAL A 3 -27.576 23.477 -8.970 1.00 0.00 C ATOM 34 CG1 VAL A 3 -27.387 24.963 -9.325 1.00 0.00 C ATOM 35 CG2 VAL A 3 -29.067 23.177 -9.110 1.00 0.00 C ATOM 0 H VAL A 3 -25.152 23.633 -8.858 1.00 0.00 H new ATOM 0 HA VAL A 3 -26.739 21.494 -9.435 1.00 0.00 H new ATOM 0 HB VAL A 3 -27.253 23.292 -7.945 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -28.055 25.571 -8.715 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -26.354 25.254 -9.133 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -27.618 25.117 -10.379 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -29.639 23.886 -8.511 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -29.360 23.267 -10.156 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -29.268 22.163 -8.763 1.00 0.00 H new ATOM 45 N GLU A 4 -26.554 23.198 -12.161 1.00 0.00 N ATOM 46 CA GLU A 4 -26.926 23.172 -13.574 1.00 0.00 C ATOM 47 C GLU A 4 -26.587 21.837 -14.268 1.00 0.00 C ATOM 48 O GLU A 4 -27.293 21.434 -15.187 1.00 0.00 O ATOM 49 CB GLU A 4 -26.217 24.345 -14.277 1.00 0.00 C ATOM 50 CG GLU A 4 -26.995 24.848 -15.501 1.00 0.00 C ATOM 51 CD GLU A 4 -28.260 25.617 -15.126 1.00 0.00 C ATOM 52 OE1 GLU A 4 -28.635 25.878 -13.987 1.00 0.00 O ATOM 53 OE2 GLU A 4 -28.975 26.050 -16.178 1.00 0.00 O ATOM 0 H GLU A 4 -25.799 23.849 -11.945 1.00 0.00 H new ATOM 0 HA GLU A 4 -28.009 23.272 -13.644 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -26.087 25.164 -13.570 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -25.220 24.031 -14.587 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -26.348 25.491 -16.097 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -27.265 23.998 -16.128 1.00 0.00 H new ATOM 61 N GLN A 5 -25.513 21.154 -13.851 1.00 0.00 N ATOM 62 CA GLN A 5 -24.858 20.116 -14.660 1.00 0.00 C ATOM 63 C GLN A 5 -25.614 18.785 -14.792 1.00 0.00 C ATOM 64 O GLN A 5 -25.255 18.001 -15.668 1.00 0.00 O ATOM 65 CB GLN A 5 -23.423 19.881 -14.153 1.00 0.00 C ATOM 66 CG GLN A 5 -22.472 21.061 -14.427 1.00 0.00 C ATOM 67 CD GLN A 5 -22.146 21.344 -15.900 1.00 0.00 C ATOM 68 OE1 GLN A 5 -21.586 22.375 -16.224 1.00 0.00 O ATOM 69 NE2 GLN A 5 -22.462 20.492 -16.855 1.00 0.00 N ATOM 0 H GLN A 5 -25.073 21.305 -12.943 1.00 0.00 H new ATOM 0 HA GLN A 5 -24.851 20.516 -15.674 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -23.452 19.690 -13.080 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -23.022 18.984 -14.625 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -22.910 21.961 -13.995 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -21.537 20.876 -13.899 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -22.932 19.617 -16.623 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -22.236 20.708 -17.826 1.00 0.00 H new ATOM 78 N CYS A 6 -26.663 18.546 -13.998 1.00 0.00 N ATOM 79 CA CYS A 6 -27.598 17.432 -14.202 1.00 0.00 C ATOM 80 C CYS A 6 -29.071 17.877 -14.339 1.00 0.00 C ATOM 81 O CYS A 6 -29.969 17.050 -14.474 1.00 0.00 O ATOM 82 CB CYS A 6 -27.359 16.352 -13.137 1.00 0.00 C ATOM 83 SG CYS A 6 -28.173 14.764 -13.470 1.00 0.00 S ATOM 0 H CYS A 6 -26.890 19.124 -13.189 1.00 0.00 H new ATOM 0 HA CYS A 6 -27.388 16.984 -15.173 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -26.286 16.183 -13.045 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -27.706 16.728 -12.174 1.00 0.00 H new ATOM 88 N CYS A 7 -29.350 19.186 -14.381 1.00 0.00 N ATOM 89 CA CYS A 7 -30.687 19.700 -14.699 1.00 0.00 C ATOM 90 C CYS A 7 -30.949 19.633 -16.221 1.00 0.00 C ATOM 91 O CYS A 7 -31.106 20.653 -16.888 1.00 0.00 O ATOM 92 CB CYS A 7 -30.856 21.093 -14.075 1.00 0.00 C ATOM 93 SG CYS A 7 -32.508 21.817 -14.288 1.00 0.00 S ATOM 0 H CYS A 7 -28.660 19.914 -14.197 1.00 0.00 H new ATOM 0 HA CYS A 7 -31.460 19.072 -14.257 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -30.636 21.029 -13.009 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -30.119 21.766 -14.513 1.00 0.00 H new ATOM 98 N ALA A 8 -30.906 18.415 -16.776 1.00 0.00 N ATOM 99 CA ALA A 8 -31.010 18.147 -18.214 1.00 0.00 C ATOM 100 C ALA A 8 -31.417 16.701 -18.572 1.00 0.00 C ATOM 101 O ALA A 8 -32.023 16.485 -19.620 1.00 0.00 O ATOM 102 CB ALA A 8 -29.649 18.463 -18.856 1.00 0.00 C ATOM 0 H ALA A 8 -30.795 17.566 -16.221 1.00 0.00 H new ATOM 0 HA ALA A 8 -31.810 18.780 -18.597 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -29.699 18.272 -19.928 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -29.401 19.511 -18.686 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -28.881 17.831 -18.410 1.00 0.00 H new ATOM 108 N SER A 9 -31.052 15.695 -17.768 1.00 0.00 N ATOM 109 CA SER A 9 -31.257 14.255 -18.035 1.00 0.00 C ATOM 110 C SER A 9 -30.918 13.440 -16.781 1.00 0.00 C ATOM 111 O SER A 9 -30.568 14.017 -15.758 1.00 0.00 O ATOM 112 CB SER A 9 -30.360 13.807 -19.202 1.00 0.00 C ATOM 113 OG SER A 9 -31.004 14.108 -20.422 1.00 0.00 O ATOM 0 H SER A 9 -30.586 15.862 -16.876 1.00 0.00 H new ATOM 0 HA SER A 9 -32.301 14.088 -18.301 1.00 0.00 H new ATOM 0 HB2 SER A 9 -29.396 14.313 -19.151 1.00 0.00 H new ATOM 0 HB3 SER A 9 -30.162 12.737 -19.135 1.00 0.00 H new ATOM 0 HG SER A 9 -31.434 14.986 -20.357 1.00 0.00 H new ATOM 119 N VAL A 10 -31.003 12.105 -16.826 1.00 0.00 N ATOM 120 CA VAL A 10 -30.375 11.259 -15.792 1.00 0.00 C ATOM 121 C VAL A 10 -28.847 11.271 -15.933 1.00 0.00 C ATOM 122 O VAL A 10 -28.326 11.301 -17.046 1.00 0.00 O ATOM 123 CB VAL A 10 -30.922 9.818 -15.791 1.00 0.00 C ATOM 124 CG1 VAL A 10 -32.392 9.811 -15.358 1.00 0.00 C ATOM 125 CG2 VAL A 10 -30.800 9.093 -17.138 1.00 0.00 C ATOM 0 H VAL A 10 -31.493 11.588 -17.556 1.00 0.00 H new ATOM 0 HA VAL A 10 -30.638 11.691 -14.826 1.00 0.00 H new ATOM 0 HB VAL A 10 -30.298 9.273 -15.082 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -32.767 8.788 -15.361 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -32.477 10.226 -14.354 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -32.978 10.415 -16.051 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -31.208 8.086 -17.048 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -31.354 9.643 -17.899 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -29.750 9.034 -17.426 1.00 0.00 H new ATOM 135 N CYS A 11 -28.128 11.226 -14.810 1.00 0.00 N ATOM 136 CA CYS A 11 -26.663 11.303 -14.752 1.00 0.00 C ATOM 137 C CYS A 11 -26.110 10.431 -13.611 1.00 0.00 C ATOM 138 O CYS A 11 -26.872 9.872 -12.822 1.00 0.00 O ATOM 139 CB CYS A 11 -26.200 12.761 -14.542 1.00 0.00 C ATOM 140 SG CYS A 11 -27.246 14.100 -15.163 1.00 0.00 S ATOM 0 H CYS A 11 -28.558 11.133 -13.890 1.00 0.00 H new ATOM 0 HA CYS A 11 -26.279 10.934 -15.703 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -26.066 12.915 -13.471 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -25.218 12.866 -15.004 1.00 0.00 H new ATOM 145 N SER A 12 -24.784 10.376 -13.457 1.00 0.00 N ATOM 146 CA SER A 12 -24.188 9.991 -12.170 1.00 0.00 C ATOM 147 C SER A 12 -24.274 11.153 -11.174 1.00 0.00 C ATOM 148 O SER A 12 -24.213 12.322 -11.562 1.00 0.00 O ATOM 149 CB SER A 12 -22.732 9.570 -12.356 1.00 0.00 C ATOM 150 OG SER A 12 -22.675 8.407 -13.150 1.00 0.00 O ATOM 0 H SER A 12 -24.110 10.589 -14.193 1.00 0.00 H new ATOM 0 HA SER A 12 -24.748 9.144 -11.774 1.00 0.00 H new ATOM 0 HB2 SER A 12 -22.168 10.374 -12.829 1.00 0.00 H new ATOM 0 HB3 SER A 12 -22.270 9.384 -11.387 1.00 0.00 H new ATOM 0 HG SER A 12 -21.740 8.139 -13.270 1.00 0.00 H new ATOM 156 N LEU A 13 -24.357 10.856 -9.871 1.00 0.00 N ATOM 157 CA LEU A 13 -24.515 11.883 -8.825 1.00 0.00 C ATOM 158 C LEU A 13 -23.411 12.963 -8.795 1.00 0.00 C ATOM 159 O LEU A 13 -23.663 14.079 -8.349 1.00 0.00 O ATOM 160 CB LEU A 13 -24.752 11.245 -7.439 1.00 0.00 C ATOM 161 CG LEU A 13 -23.975 9.972 -7.051 1.00 0.00 C ATOM 162 CD1 LEU A 13 -22.458 10.149 -7.088 1.00 0.00 C ATOM 163 CD2 LEU A 13 -24.373 9.555 -5.636 1.00 0.00 C ATOM 0 H LEU A 13 -24.317 9.903 -9.510 1.00 0.00 H new ATOM 0 HA LEU A 13 -25.413 12.435 -9.104 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -24.533 12.004 -6.688 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -25.815 11.016 -7.361 1.00 0.00 H new ATOM 0 HG LEU A 13 -24.234 9.213 -7.789 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -21.976 9.214 -6.804 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -22.148 10.425 -8.096 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -22.166 10.934 -6.391 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -23.827 8.655 -5.355 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -24.133 10.358 -4.939 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -25.444 9.355 -5.603 1.00 0.00 H new ATOM 175 N TYR A 14 -22.234 12.693 -9.366 1.00 0.00 N ATOM 176 CA TYR A 14 -21.146 13.666 -9.536 1.00 0.00 C ATOM 177 C TYR A 14 -21.523 14.867 -10.429 1.00 0.00 C ATOM 178 O TYR A 14 -20.940 15.938 -10.286 1.00 0.00 O ATOM 179 CB TYR A 14 -19.915 12.946 -10.116 1.00 0.00 C ATOM 180 CG TYR A 14 -19.639 11.572 -9.528 1.00 0.00 C ATOM 181 CD1 TYR A 14 -19.255 11.445 -8.179 1.00 0.00 C ATOM 182 CD2 TYR A 14 -19.810 10.420 -10.322 1.00 0.00 C ATOM 183 CE1 TYR A 14 -19.046 10.169 -7.620 1.00 0.00 C ATOM 184 CE2 TYR A 14 -19.613 9.143 -9.764 1.00 0.00 C ATOM 185 CZ TYR A 14 -19.231 9.016 -8.413 1.00 0.00 C ATOM 186 OH TYR A 14 -19.042 7.783 -7.877 1.00 0.00 O ATOM 0 H TYR A 14 -22.003 11.770 -9.733 1.00 0.00 H new ATOM 0 HA TYR A 14 -20.929 14.079 -8.551 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -20.046 12.844 -11.193 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -19.038 13.574 -9.960 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -19.120 12.328 -7.572 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -20.093 10.517 -11.360 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -18.745 10.073 -6.587 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -19.754 8.261 -10.371 1.00 0.00 H new ATOM 0 HH TYR A 14 -19.212 7.100 -8.559 1.00 0.00 H new ATOM 196 N GLN A 15 -22.489 14.705 -11.345 1.00 0.00 N ATOM 197 CA GLN A 15 -23.069 15.808 -12.124 1.00 0.00 C ATOM 198 C GLN A 15 -24.168 16.566 -11.352 1.00 0.00 C ATOM 199 O GLN A 15 -24.510 17.688 -11.722 1.00 0.00 O ATOM 200 CB GLN A 15 -23.639 15.271 -13.452 1.00 0.00 C ATOM 201 CG GLN A 15 -22.592 14.758 -14.455 1.00 0.00 C ATOM 202 CD GLN A 15 -22.116 13.329 -14.204 1.00 0.00 C ATOM 203 OE1 GLN A 15 -22.839 12.353 -14.325 1.00 0.00 O ATOM 204 NE2 GLN A 15 -20.855 13.140 -13.885 1.00 0.00 N ATOM 0 H GLN A 15 -22.893 13.795 -11.568 1.00 0.00 H new ATOM 0 HA GLN A 15 -22.266 16.518 -12.322 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -24.333 14.460 -13.229 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -24.217 16.064 -13.928 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -23.012 14.816 -15.459 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -21.729 15.424 -14.431 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -20.231 13.939 -13.778 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -20.501 12.194 -13.744 1.00 0.00 H new ATOM 213 N LEU A 16 -24.739 15.963 -10.302 1.00 0.00 N ATOM 214 CA LEU A 16 -25.851 16.508 -9.517 1.00 0.00 C ATOM 215 C LEU A 16 -25.352 17.323 -8.311 1.00 0.00 C ATOM 216 O LEU A 16 -25.784 18.459 -8.110 1.00 0.00 O ATOM 217 CB LEU A 16 -26.777 15.324 -9.147 1.00 0.00 C ATOM 218 CG LEU A 16 -28.147 15.616 -8.501 1.00 0.00 C ATOM 219 CD1 LEU A 16 -28.054 16.051 -7.037 1.00 0.00 C ATOM 220 CD2 LEU A 16 -28.966 16.631 -9.298 1.00 0.00 C ATOM 0 H LEU A 16 -24.428 15.052 -9.965 1.00 0.00 H new ATOM 0 HA LEU A 16 -26.427 17.230 -10.096 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -26.958 14.752 -10.057 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -26.225 14.675 -8.467 1.00 0.00 H new ATOM 0 HG LEU A 16 -28.668 14.659 -8.522 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -29.055 16.239 -6.649 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -27.581 15.262 -6.452 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -27.460 16.962 -6.965 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -29.921 16.800 -8.800 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -28.418 17.571 -9.361 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -29.144 16.247 -10.302 1.00 0.00 H new ATOM 232 N GLU A 17 -24.413 16.785 -7.522 1.00 0.00 N ATOM 233 CA GLU A 17 -23.835 17.480 -6.370 1.00 0.00 C ATOM 234 C GLU A 17 -22.391 17.065 -6.045 1.00 0.00 C ATOM 235 O GLU A 17 -21.969 15.928 -6.232 1.00 0.00 O ATOM 236 CB GLU A 17 -24.750 17.328 -5.131 1.00 0.00 C ATOM 237 CG GLU A 17 -25.452 18.650 -4.772 1.00 0.00 C ATOM 238 CD GLU A 17 -24.467 19.757 -4.387 1.00 0.00 C ATOM 239 OE1 GLU A 17 -23.360 19.592 -3.892 1.00 0.00 O ATOM 240 OE2 GLU A 17 -24.844 21.023 -4.643 1.00 0.00 O ATOM 0 H GLU A 17 -24.032 15.850 -7.668 1.00 0.00 H new ATOM 0 HA GLU A 17 -23.777 18.532 -6.651 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -25.499 16.560 -5.324 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -24.158 16.989 -4.281 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -26.050 18.981 -5.621 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -26.140 18.478 -3.945 1.00 0.00 H new ATOM 248 N ASN A 18 -21.653 18.027 -5.484 1.00 0.00 N ATOM 249 CA ASN A 18 -20.262 17.925 -5.049 1.00 0.00 C ATOM 250 C ASN A 18 -20.130 17.682 -3.529 1.00 0.00 C ATOM 251 O ASN A 18 -19.189 17.006 -3.125 1.00 0.00 O ATOM 252 CB ASN A 18 -19.596 19.243 -5.502 1.00 0.00 C ATOM 253 CG ASN A 18 -18.092 19.401 -5.303 1.00 0.00 C ATOM 254 OD1 ASN A 18 -17.526 20.397 -5.722 1.00 0.00 O ATOM 255 ND2 ASN A 18 -17.387 18.493 -4.672 1.00 0.00 N ATOM 0 H ASN A 18 -22.038 18.956 -5.312 1.00 0.00 H new ATOM 0 HA ASN A 18 -19.770 17.060 -5.493 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -19.806 19.373 -6.564 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -20.088 20.061 -4.977 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -16.385 18.627 -4.539 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -17.841 17.653 -4.314 1.00 0.00 H new ATOM 262 N TYR A 19 -21.029 18.228 -2.696 1.00 0.00 N ATOM 263 CA TYR A 19 -20.818 18.362 -1.239 1.00 0.00 C ATOM 264 C TYR A 19 -21.814 17.605 -0.349 1.00 0.00 C ATOM 265 O TYR A 19 -21.677 17.643 0.872 1.00 0.00 O ATOM 266 CB TYR A 19 -20.886 19.849 -0.848 1.00 0.00 C ATOM 267 CG TYR A 19 -20.246 20.818 -1.818 1.00 0.00 C ATOM 268 CD1 TYR A 19 -18.854 20.797 -2.013 1.00 0.00 C ATOM 269 CD2 TYR A 19 -21.055 21.701 -2.560 1.00 0.00 C ATOM 270 CE1 TYR A 19 -18.273 21.626 -2.989 1.00 0.00 C ATOM 271 CE2 TYR A 19 -20.474 22.534 -3.535 1.00 0.00 C ATOM 272 CZ TYR A 19 -19.085 22.474 -3.771 1.00 0.00 C ATOM 273 OH TYR A 19 -18.551 23.155 -4.816 1.00 0.00 O ATOM 0 H TYR A 19 -21.928 18.592 -3.012 1.00 0.00 H new ATOM 0 HA TYR A 19 -19.840 17.914 -1.061 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -21.933 20.125 -0.727 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -20.410 19.971 0.125 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -18.233 20.146 -1.415 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -22.119 21.739 -2.381 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -17.204 21.613 -3.140 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -21.090 23.217 -4.101 1.00 0.00 H new ATOM 0 HH TYR A 19 -18.092 22.529 -5.414 1.00 0.00 H new ATOM 283 N CYS A 20 -22.860 17.029 -0.941 1.00 0.00 N ATOM 284 CA CYS A 20 -24.064 16.568 -0.247 1.00 0.00 C ATOM 285 C CYS A 20 -24.679 15.396 -1.038 1.00 0.00 C ATOM 286 O CYS A 20 -25.739 15.559 -1.646 1.00 0.00 O ATOM 287 CB CYS A 20 -25.057 17.745 -0.135 1.00 0.00 C ATOM 288 SG CYS A 20 -24.480 19.309 0.598 1.00 0.00 S ATOM 0 H CYS A 20 -22.895 16.865 -1.947 1.00 0.00 H new ATOM 0 HA CYS A 20 -23.823 16.220 0.757 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -25.423 17.965 -1.138 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -25.912 17.402 0.448 1.00 0.00 H new ATOM 293 N ASN A 21 -23.946 14.281 -1.152 1.00 0.00 N ATOM 294 CA ASN A 21 -24.108 13.291 -2.226 1.00 0.00 C ATOM 295 C ASN A 21 -24.106 11.821 -1.778 1.00 0.00 C ATOM 296 O ASN A 21 -23.405 11.405 -0.835 1.00 0.00 O ATOM 297 CB ASN A 21 -23.102 13.568 -3.374 1.00 0.00 C ATOM 298 CG ASN A 21 -21.700 14.031 -2.989 1.00 0.00 C ATOM 299 OD1 ASN A 21 -21.238 13.983 -1.861 1.00 0.00 O ATOM 300 ND2 ASN A 21 -20.980 14.585 -3.933 1.00 0.00 N ATOM 301 OXT ASN A 21 -24.839 11.042 -2.425 1.00 0.00 O ATOM 0 H ASN A 21 -23.210 14.037 -0.489 1.00 0.00 H new ATOM 0 HA ASN A 21 -25.121 13.430 -2.602 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -23.005 12.656 -3.963 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -23.538 14.324 -4.027 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -20.058 14.963 -3.716 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -21.342 14.639 -4.885 1.00 0.00 H new ATOM 309 N PHE B 1 -23.957 8.759 -1.252 1.00 0.00 N ATOM 310 CA PHE B 1 -25.299 8.266 -0.886 1.00 0.00 C ATOM 311 C PHE B 1 -26.134 8.144 -2.169 1.00 0.00 C ATOM 312 O PHE B 1 -25.597 7.618 -3.138 1.00 0.00 O ATOM 313 CB PHE B 1 -25.889 9.143 0.237 1.00 0.00 C ATOM 314 CG PHE B 1 -27.272 8.760 0.738 1.00 0.00 C ATOM 315 CD1 PHE B 1 -28.264 9.752 0.849 1.00 0.00 C ATOM 316 CD2 PHE B 1 -27.593 7.419 1.038 1.00 0.00 C ATOM 317 CE1 PHE B 1 -29.569 9.410 1.242 1.00 0.00 C ATOM 318 CE2 PHE B 1 -28.900 7.079 1.432 1.00 0.00 C ATOM 319 CZ PHE B 1 -29.888 8.074 1.532 1.00 0.00 C ATOM 0 H1 PHE B 1 -23.720 9.587 -0.669 1.00 0.00 H new ATOM 0 H2 PHE B 1 -23.255 8.009 -1.090 1.00 0.00 H new ATOM 0 H3 PHE B 1 -23.948 9.030 -2.256 1.00 0.00 H new ATOM 0 HA PHE B 1 -25.278 7.265 -0.454 1.00 0.00 H new ATOM 0 HB2 PHE B 1 -25.202 9.123 1.083 1.00 0.00 H new ATOM 0 HB3 PHE B 1 -25.927 10.173 -0.118 1.00 0.00 H new ATOM 0 HD1 PHE B 1 -28.021 10.781 0.631 1.00 0.00 H new ATOM 0 HD2 PHE B 1 -26.835 6.653 0.965 1.00 0.00 H new ATOM 0 HE1 PHE B 1 -30.327 10.175 1.321 1.00 0.00 H new ATOM 0 HE2 PHE B 1 -29.145 6.052 1.658 1.00 0.00 H new ATOM 0 HZ PHE B 1 -30.892 7.811 1.832 1.00 0.00 H new ATOM 331 N VAL B 2 -27.404 8.565 -2.187 1.00 0.00 N ATOM 332 CA VAL B 2 -28.299 8.716 -3.354 1.00 0.00 C ATOM 333 C VAL B 2 -29.113 10.002 -3.155 1.00 0.00 C ATOM 334 O VAL B 2 -29.161 10.524 -2.041 1.00 0.00 O ATOM 335 CB VAL B 2 -29.221 7.500 -3.579 1.00 0.00 C ATOM 336 CG1 VAL B 2 -28.432 6.276 -4.055 1.00 0.00 C ATOM 337 CG2 VAL B 2 -30.047 7.117 -2.345 1.00 0.00 C ATOM 0 H VAL B 2 -27.875 8.831 -1.322 1.00 0.00 H new ATOM 0 HA VAL B 2 -27.690 8.777 -4.256 1.00 0.00 H new ATOM 0 HB VAL B 2 -29.918 7.816 -4.355 1.00 0.00 H new ATOM 0 HG11 VAL B 2 -29.114 5.439 -4.203 1.00 0.00 H new ATOM 0 HG12 VAL B 2 -27.933 6.508 -4.996 1.00 0.00 H new ATOM 0 HG13 VAL B 2 -27.687 6.009 -3.305 1.00 0.00 H new ATOM 0 HG21 VAL B 2 -30.671 6.254 -2.578 1.00 0.00 H new ATOM 0 HG22 VAL B 2 -29.377 6.868 -1.522 1.00 0.00 H new ATOM 0 HG23 VAL B 2 -30.681 7.956 -2.057 1.00 0.00 H new ATOM 347 N ASN B 3 -29.641 10.617 -4.219 1.00 0.00 N ATOM 348 CA ASN B 3 -29.912 12.066 -4.215 1.00 0.00 C ATOM 349 C ASN B 3 -31.331 12.464 -4.637 1.00 0.00 C ATOM 350 O ASN B 3 -32.066 11.715 -5.272 1.00 0.00 O ATOM 351 CB ASN B 3 -28.854 12.791 -5.079 1.00 0.00 C ATOM 352 CG ASN B 3 -27.407 12.653 -4.628 1.00 0.00 C ATOM 353 OD1 ASN B 3 -27.146 12.188 -3.430 1.00 0.00 O flip ATOM 354 ND2 ASN B 3 -26.501 12.970 -5.374 1.00 0.00 N flip ATOM 0 H ASN B 3 -29.888 10.143 -5.088 1.00 0.00 H new ATOM 0 HA ASN B 3 -29.840 12.383 -3.174 1.00 0.00 H new ATOM 0 HB2 ASN B 3 -28.931 12.417 -6.100 1.00 0.00 H new ATOM 0 HB3 ASN B 3 -29.104 13.852 -5.108 1.00 0.00 H new ATOM 0 HD21 ASN B 3 -26.710 13.331 -6.305 1.00 0.00 H new ATOM 0 HD22 ASN B 3 -25.532 12.875 -5.069 1.00 0.00 H new ATOM 361 N GLN B 4 -31.668 13.711 -4.304 1.00 0.00 N ATOM 362 CA GLN B 4 -32.876 14.411 -4.728 1.00 0.00 C ATOM 363 C GLN B 4 -32.878 14.585 -6.255 1.00 0.00 C ATOM 364 O GLN B 4 -31.995 15.245 -6.802 1.00 0.00 O ATOM 365 CB GLN B 4 -32.956 15.796 -4.047 1.00 0.00 C ATOM 366 CG GLN B 4 -32.849 15.799 -2.508 1.00 0.00 C ATOM 367 CD GLN B 4 -31.450 15.549 -1.938 1.00 0.00 C ATOM 368 OE1 GLN B 4 -30.375 15.918 -2.610 1.00 0.00 O flip ATOM 369 NE2 GLN B 4 -31.290 14.955 -0.891 1.00 0.00 N flip ATOM 0 H GLN B 4 -31.077 14.285 -3.703 1.00 0.00 H new ATOM 0 HA GLN B 4 -33.743 13.819 -4.435 1.00 0.00 H new ATOM 0 HB2 GLN B 4 -32.160 16.423 -4.448 1.00 0.00 H new ATOM 0 HB3 GLN B 4 -33.900 16.263 -4.327 1.00 0.00 H new ATOM 0 HG2 GLN B 4 -33.204 16.761 -2.140 1.00 0.00 H new ATOM 0 HG3 GLN B 4 -33.523 15.038 -2.114 1.00 0.00 H new ATOM 0 HE21 GLN B 4 -32.098 14.655 -0.346 1.00 0.00 H new ATOM 0 HE22 GLN B 4 -30.347 14.756 -0.556 1.00 0.00 H new ATOM 378 N HIS B 5 -33.892 14.044 -6.930 1.00 0.00 N ATOM 379 CA HIS B 5 -34.081 14.102 -8.390 1.00 0.00 C ATOM 380 C HIS B 5 -34.571 15.485 -8.885 1.00 0.00 C ATOM 381 O HIS B 5 -35.530 15.581 -9.648 1.00 0.00 O ATOM 382 CB HIS B 5 -35.024 12.949 -8.781 1.00 0.00 C ATOM 383 CG HIS B 5 -34.898 12.512 -10.215 1.00 0.00 C ATOM 384 ND1 HIS B 5 -34.003 11.546 -10.672 1.00 0.00 N ATOM 385 CD2 HIS B 5 -35.632 12.972 -11.268 1.00 0.00 C ATOM 386 CE1 HIS B 5 -34.228 11.434 -11.987 1.00 0.00 C ATOM 387 NE2 HIS B 5 -35.195 12.283 -12.377 1.00 0.00 N ATOM 0 H HIS B 5 -34.638 13.531 -6.460 1.00 0.00 H new ATOM 0 HA HIS B 5 -33.121 13.976 -8.891 1.00 0.00 H new ATOM 0 HB2 HIS B 5 -34.825 12.095 -8.133 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -36.053 13.257 -8.595 1.00 0.00 H new ATOM 0 HD2 HIS B 5 -36.403 13.727 -11.238 1.00 0.00 H new ATOM 0 HE1 HIS B 5 -33.705 10.755 -12.644 1.00 0.00 H new ATOM 0 HE2 HIS B 5 -35.544 12.397 -13.329 1.00 0.00 H new ATOM 395 N LEU B 6 -34.002 16.578 -8.365 1.00 0.00 N ATOM 396 CA LEU B 6 -34.544 17.939 -8.483 1.00 0.00 C ATOM 397 C LEU B 6 -33.557 18.916 -9.139 1.00 0.00 C ATOM 398 O LEU B 6 -32.371 18.939 -8.822 1.00 0.00 O ATOM 399 CB LEU B 6 -34.970 18.462 -7.092 1.00 0.00 C ATOM 400 CG LEU B 6 -36.359 18.059 -6.553 1.00 0.00 C ATOM 401 CD1 LEU B 6 -37.498 18.517 -7.466 1.00 0.00 C ATOM 402 CD2 LEU B 6 -36.530 16.562 -6.292 1.00 0.00 C ATOM 0 H LEU B 6 -33.130 16.541 -7.837 1.00 0.00 H new ATOM 0 HA LEU B 6 -35.414 17.882 -9.137 1.00 0.00 H new ATOM 0 HB2 LEU B 6 -34.224 18.131 -6.369 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -34.927 19.551 -7.119 1.00 0.00 H new ATOM 0 HG LEU B 6 -36.413 18.576 -5.595 1.00 0.00 H new ATOM 0 HD11 LEU B 6 -38.452 18.208 -7.040 1.00 0.00 H new ATOM 0 HD12 LEU B 6 -37.476 19.603 -7.558 1.00 0.00 H new ATOM 0 HD13 LEU B 6 -37.378 18.067 -8.451 1.00 0.00 H new ATOM 0 HD21 LEU B 6 -37.535 16.371 -5.916 1.00 0.00 H new ATOM 0 HD22 LEU B 6 -36.379 16.011 -7.220 1.00 0.00 H new ATOM 0 HD23 LEU B 6 -35.798 16.235 -5.554 1.00 0.00 H new ATOM 414 N CYS B 7 -34.087 19.798 -9.988 1.00 0.00 N ATOM 415 CA CYS B 7 -33.374 20.950 -10.541 1.00 0.00 C ATOM 416 C CYS B 7 -33.229 22.118 -9.546 1.00 0.00 C ATOM 417 O CYS B 7 -34.046 22.311 -8.644 1.00 0.00 O ATOM 418 CB CYS B 7 -34.139 21.445 -11.776 1.00 0.00 C ATOM 419 SG CYS B 7 -33.801 20.568 -13.319 1.00 0.00 S ATOM 0 H CYS B 7 -35.049 19.729 -10.319 1.00 0.00 H new ATOM 0 HA CYS B 7 -32.366 20.618 -10.788 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -35.207 21.377 -11.569 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -33.909 22.500 -11.923 1.00 0.00 H new ATOM 424 N GLY B 8 -32.249 22.985 -9.824 1.00 0.00 N ATOM 425 CA GLY B 8 -32.277 24.413 -9.487 1.00 0.00 C ATOM 426 C GLY B 8 -32.601 24.756 -8.028 1.00 0.00 C ATOM 427 O GLY B 8 -31.921 24.322 -7.095 1.00 0.00 O ATOM 0 H GLY B 8 -31.392 22.706 -10.302 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -31.306 24.843 -9.733 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -33.013 24.902 -10.126 1.00 0.00 H new ATOM 431 N SER B 9 -33.644 25.583 -7.868 1.00 0.00 N ATOM 432 CA SER B 9 -34.138 26.090 -6.578 1.00 0.00 C ATOM 433 C SER B 9 -34.502 24.958 -5.616 1.00 0.00 C ATOM 434 O SER B 9 -34.029 24.943 -4.482 1.00 0.00 O ATOM 435 CB SER B 9 -35.351 27.002 -6.813 1.00 0.00 C ATOM 436 OG SER B 9 -35.898 27.445 -5.590 1.00 0.00 O ATOM 0 H SER B 9 -34.186 25.930 -8.660 1.00 0.00 H new ATOM 0 HA SER B 9 -33.334 26.660 -6.112 1.00 0.00 H new ATOM 0 HB2 SER B 9 -35.053 27.861 -7.414 1.00 0.00 H new ATOM 0 HB3 SER B 9 -36.110 26.464 -7.381 1.00 0.00 H new ATOM 0 HG SER B 9 -36.668 28.025 -5.767 1.00 0.00 H new ATOM 442 N HIS B 10 -35.265 23.967 -6.083 1.00 0.00 N ATOM 443 CA HIS B 10 -35.708 22.824 -5.285 1.00 0.00 C ATOM 444 C HIS B 10 -34.537 21.981 -4.781 1.00 0.00 C ATOM 445 O HIS B 10 -34.561 21.536 -3.634 1.00 0.00 O ATOM 446 CB HIS B 10 -36.667 21.977 -6.129 1.00 0.00 C ATOM 447 CG HIS B 10 -37.819 22.765 -6.697 1.00 0.00 C ATOM 448 ND1 HIS B 10 -37.733 23.661 -7.766 1.00 0.00 N ATOM 449 CD2 HIS B 10 -39.096 22.760 -6.220 1.00 0.00 C ATOM 450 CE1 HIS B 10 -38.966 24.167 -7.915 1.00 0.00 C ATOM 451 NE2 HIS B 10 -39.804 23.645 -7.002 1.00 0.00 N ATOM 0 H HIS B 10 -35.598 23.937 -7.047 1.00 0.00 H new ATOM 0 HA HIS B 10 -36.221 23.197 -4.399 1.00 0.00 H new ATOM 0 HB2 HIS B 10 -36.111 21.519 -6.947 1.00 0.00 H new ATOM 0 HB3 HIS B 10 -37.059 21.165 -5.516 1.00 0.00 H new ATOM 0 HD2 HIS B 10 -39.476 22.178 -5.394 1.00 0.00 H new ATOM 0 HE1 HIS B 10 -39.247 24.893 -8.664 1.00 0.00 H new ATOM 0 HE2 HIS B 10 -40.795 23.867 -6.905 1.00 0.00 H new ATOM 459 N LEU B 11 -33.487 21.826 -5.596 1.00 0.00 N ATOM 460 CA LEU B 11 -32.247 21.185 -5.164 1.00 0.00 C ATOM 461 C LEU B 11 -31.606 21.980 -4.013 1.00 0.00 C ATOM 462 O LEU B 11 -31.468 21.451 -2.912 1.00 0.00 O ATOM 463 CB LEU B 11 -31.291 21.007 -6.363 1.00 0.00 C ATOM 464 CG LEU B 11 -30.380 19.764 -6.277 1.00 0.00 C ATOM 465 CD1 LEU B 11 -29.363 19.806 -7.415 1.00 0.00 C ATOM 466 CD2 LEU B 11 -29.575 19.666 -4.981 1.00 0.00 C ATOM 0 H LEU B 11 -33.476 22.140 -6.566 1.00 0.00 H new ATOM 0 HA LEU B 11 -32.469 20.189 -4.780 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -31.882 20.946 -7.277 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -30.665 21.895 -6.447 1.00 0.00 H new ATOM 0 HG LEU B 11 -31.052 18.907 -6.329 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -28.717 18.930 -7.358 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -29.887 19.810 -8.371 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -28.758 20.709 -7.329 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -28.962 18.765 -5.001 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -28.932 20.541 -4.885 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -30.257 19.622 -4.132 1.00 0.00 H new ATOM 478 N VAL B 12 -31.251 23.255 -4.221 1.00 0.00 N ATOM 479 CA VAL B 12 -30.525 24.035 -3.194 1.00 0.00 C ATOM 480 C VAL B 12 -31.354 24.270 -1.924 1.00 0.00 C ATOM 481 O VAL B 12 -30.798 24.229 -0.828 1.00 0.00 O ATOM 482 CB VAL B 12 -29.935 25.350 -3.739 1.00 0.00 C ATOM 483 CG1 VAL B 12 -28.922 25.067 -4.857 1.00 0.00 C ATOM 484 CG2 VAL B 12 -30.975 26.352 -4.246 1.00 0.00 C ATOM 0 H VAL B 12 -31.449 23.769 -5.079 1.00 0.00 H new ATOM 0 HA VAL B 12 -29.680 23.409 -2.907 1.00 0.00 H new ATOM 0 HB VAL B 12 -29.447 25.815 -2.883 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -28.517 26.009 -5.228 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -28.111 24.452 -4.466 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -29.417 24.539 -5.672 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -30.471 27.247 -4.611 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -31.548 25.903 -5.057 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -31.648 26.621 -3.432 1.00 0.00 H new ATOM 494 N GLU B 13 -32.678 24.403 -2.041 1.00 0.00 N ATOM 495 CA GLU B 13 -33.596 24.445 -0.901 1.00 0.00 C ATOM 496 C GLU B 13 -33.529 23.144 -0.086 1.00 0.00 C ATOM 497 O GLU B 13 -33.383 23.196 1.133 1.00 0.00 O ATOM 498 CB GLU B 13 -35.020 24.733 -1.414 1.00 0.00 C ATOM 499 CG GLU B 13 -36.103 24.780 -0.318 1.00 0.00 C ATOM 500 CD GLU B 13 -35.959 25.900 0.718 1.00 0.00 C ATOM 501 OE1 GLU B 13 -36.495 25.898 1.813 1.00 0.00 O ATOM 502 OE2 GLU B 13 -35.196 26.957 0.378 1.00 0.00 O ATOM 0 H GLU B 13 -33.148 24.486 -2.942 1.00 0.00 H new ATOM 0 HA GLU B 13 -33.301 25.247 -0.224 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -35.015 25.687 -1.942 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -35.291 23.967 -2.141 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -37.076 24.880 -0.800 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -36.104 23.824 0.206 1.00 0.00 H new ATOM 510 N ALA B 14 -33.550 21.976 -0.740 1.00 0.00 N ATOM 511 CA ALA B 14 -33.366 20.696 -0.060 1.00 0.00 C ATOM 512 C ALA B 14 -31.974 20.572 0.590 1.00 0.00 C ATOM 513 O ALA B 14 -31.880 20.072 1.708 1.00 0.00 O ATOM 514 CB ALA B 14 -33.636 19.555 -1.048 1.00 0.00 C ATOM 0 H ALA B 14 -33.694 21.895 -1.747 1.00 0.00 H new ATOM 0 HA ALA B 14 -34.082 20.635 0.760 1.00 0.00 H new ATOM 0 HB1 ALA B 14 -33.500 18.598 -0.545 1.00 0.00 H new ATOM 0 HB2 ALA B 14 -34.659 19.628 -1.418 1.00 0.00 H new ATOM 0 HB3 ALA B 14 -32.942 19.627 -1.885 1.00 0.00 H new ATOM 520 N LEU B 15 -30.903 21.074 -0.044 1.00 0.00 N ATOM 521 CA LEU B 15 -29.549 21.047 0.534 1.00 0.00 C ATOM 522 C LEU B 15 -29.410 21.856 1.827 1.00 0.00 C ATOM 523 O LEU B 15 -28.524 21.547 2.623 1.00 0.00 O ATOM 524 CB LEU B 15 -28.498 21.563 -0.461 1.00 0.00 C ATOM 525 CG LEU B 15 -28.346 20.754 -1.752 1.00 0.00 C ATOM 526 CD1 LEU B 15 -27.173 21.323 -2.543 1.00 0.00 C ATOM 527 CD2 LEU B 15 -28.118 19.265 -1.503 1.00 0.00 C ATOM 0 H LEU B 15 -30.949 21.508 -0.966 1.00 0.00 H new ATOM 0 HA LEU B 15 -29.377 19.996 0.767 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -28.750 22.590 -0.726 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -27.532 21.592 0.043 1.00 0.00 H new ATOM 0 HG LEU B 15 -29.280 20.838 -2.308 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -27.049 20.758 -3.467 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -27.367 22.369 -2.780 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -26.263 21.249 -1.948 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -28.018 18.748 -2.457 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -27.207 19.129 -0.920 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -28.965 18.854 -0.954 1.00 0.00 H new ATOM 539 N TYR B 16 -30.250 22.868 2.055 1.00 0.00 N ATOM 540 CA TYR B 16 -30.251 23.604 3.320 1.00 0.00 C ATOM 541 C TYR B 16 -30.606 22.687 4.502 1.00 0.00 C ATOM 542 O TYR B 16 -29.910 22.698 5.514 1.00 0.00 O ATOM 543 CB TYR B 16 -31.205 24.800 3.219 1.00 0.00 C ATOM 544 CG TYR B 16 -31.084 25.760 4.384 1.00 0.00 C ATOM 545 CD1 TYR B 16 -30.175 26.835 4.315 1.00 0.00 C ATOM 546 CD2 TYR B 16 -31.859 25.565 5.544 1.00 0.00 C ATOM 547 CE1 TYR B 16 -30.035 27.713 5.407 1.00 0.00 C ATOM 548 CE2 TYR B 16 -31.722 26.442 6.636 1.00 0.00 C ATOM 549 CZ TYR B 16 -30.809 27.514 6.572 1.00 0.00 C ATOM 550 OH TYR B 16 -30.680 28.350 7.634 1.00 0.00 O ATOM 0 H TYR B 16 -30.939 23.197 1.379 1.00 0.00 H new ATOM 0 HA TYR B 16 -29.246 23.980 3.510 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -31.007 25.337 2.292 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -32.230 24.435 3.163 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -29.585 26.986 3.423 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -32.558 24.743 5.595 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -29.338 28.536 5.354 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -32.317 26.293 7.525 1.00 0.00 H new ATOM 0 HH TYR B 16 -31.288 28.067 8.349 1.00 0.00 H new ATOM 560 N LEU B 17 -31.640 21.851 4.344 1.00 0.00 N ATOM 561 CA LEU B 17 -32.058 20.868 5.348 1.00 0.00 C ATOM 562 C LEU B 17 -31.168 19.615 5.331 1.00 0.00 C ATOM 563 O LEU B 17 -30.584 19.255 6.349 1.00 0.00 O ATOM 564 CB LEU B 17 -33.535 20.479 5.136 1.00 0.00 C ATOM 565 CG LEU B 17 -34.556 21.589 5.463 1.00 0.00 C ATOM 566 CD1 LEU B 17 -34.832 22.520 4.278 1.00 0.00 C ATOM 567 CD2 LEU B 17 -35.891 20.956 5.859 1.00 0.00 C ATOM 0 H LEU B 17 -32.217 21.839 3.503 1.00 0.00 H new ATOM 0 HA LEU B 17 -31.948 21.334 6.327 1.00 0.00 H new ATOM 0 HB2 LEU B 17 -33.670 20.177 4.097 1.00 0.00 H new ATOM 0 HB3 LEU B 17 -33.758 19.608 5.753 1.00 0.00 H new ATOM 0 HG LEU B 17 -34.120 22.174 6.272 1.00 0.00 H new ATOM 0 HD11 LEU B 17 -35.558 23.278 4.572 1.00 0.00 H new ATOM 0 HD12 LEU B 17 -33.905 23.004 3.972 1.00 0.00 H new ATOM 0 HD13 LEU B 17 -35.230 21.941 3.445 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -36.611 21.741 6.090 1.00 0.00 H new ATOM 0 HD22 LEU B 17 -36.266 20.351 5.034 1.00 0.00 H new ATOM 0 HD23 LEU B 17 -35.748 20.325 6.736 1.00 0.00 H new ATOM 579 N VAL B 18 -31.045 18.953 4.175 1.00 0.00 N ATOM 580 CA VAL B 18 -30.368 17.650 4.029 1.00 0.00 C ATOM 581 C VAL B 18 -28.880 17.737 4.371 1.00 0.00 C ATOM 582 O VAL B 18 -28.327 16.819 4.968 1.00 0.00 O ATOM 583 CB VAL B 18 -30.572 17.096 2.599 1.00 0.00 C ATOM 584 CG1 VAL B 18 -29.771 15.816 2.324 1.00 0.00 C ATOM 585 CG2 VAL B 18 -32.052 16.778 2.341 1.00 0.00 C ATOM 0 H VAL B 18 -31.419 19.311 3.296 1.00 0.00 H new ATOM 0 HA VAL B 18 -30.821 16.961 4.742 1.00 0.00 H new ATOM 0 HB VAL B 18 -30.215 17.883 1.934 1.00 0.00 H new ATOM 0 HG11 VAL B 18 -29.960 15.481 1.304 1.00 0.00 H new ATOM 0 HG12 VAL B 18 -28.707 16.019 2.449 1.00 0.00 H new ATOM 0 HG13 VAL B 18 -30.077 15.038 3.024 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -32.170 16.390 1.329 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -32.394 16.032 3.058 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -32.644 17.686 2.452 1.00 0.00 H new ATOM 595 N CYS B 19 -28.226 18.850 4.026 1.00 0.00 N ATOM 596 CA CYS B 19 -26.806 19.058 4.307 1.00 0.00 C ATOM 597 C CYS B 19 -26.545 19.770 5.657 1.00 0.00 C ATOM 598 O CYS B 19 -25.401 20.146 5.927 1.00 0.00 O ATOM 599 CB CYS B 19 -26.157 19.714 3.080 1.00 0.00 C ATOM 600 SG CYS B 19 -24.566 18.993 2.605 1.00 0.00 S ATOM 0 H CYS B 19 -28.669 19.632 3.543 1.00 0.00 H new ATOM 0 HA CYS B 19 -26.316 18.097 4.461 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -26.843 19.639 2.237 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -26.016 20.776 3.282 1.00 0.00 H new ATOM 605 N GLY B 20 -27.591 19.952 6.484 1.00 0.00 N ATOM 606 CA GLY B 20 -27.632 20.086 7.955 1.00 0.00 C ATOM 607 C GLY B 20 -26.901 21.239 8.660 1.00 0.00 C ATOM 608 O GLY B 20 -27.376 21.730 9.676 1.00 0.00 O ATOM 0 H GLY B 20 -28.532 20.016 6.096 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -28.682 20.149 8.242 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -27.243 19.157 8.372 1.00 0.00 H new ATOM 612 N GLU B 21 -25.731 21.643 8.169 1.00 0.00 N ATOM 613 CA GLU B 21 -24.792 22.552 8.842 1.00 0.00 C ATOM 614 C GLU B 21 -24.113 23.545 7.881 1.00 0.00 C ATOM 615 O GLU B 21 -23.558 24.545 8.324 1.00 0.00 O ATOM 616 CB GLU B 21 -23.694 21.719 9.541 1.00 0.00 C ATOM 617 CG GLU B 21 -24.185 20.680 10.567 1.00 0.00 C ATOM 618 CD GLU B 21 -24.851 21.288 11.798 1.00 0.00 C ATOM 619 OE1 GLU B 21 -24.777 22.457 12.144 1.00 0.00 O ATOM 620 OE2 GLU B 21 -25.518 20.406 12.566 1.00 0.00 O ATOM 0 H GLU B 21 -25.394 21.337 7.256 1.00 0.00 H new ATOM 0 HA GLU B 21 -25.374 23.134 9.557 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -23.117 21.200 8.776 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -23.012 22.404 10.045 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -24.892 20.009 10.079 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -23.338 20.073 10.887 1.00 0.00 H new ATOM 628 N ARG B 22 -24.102 23.271 6.563 1.00 0.00 N ATOM 629 CA ARG B 22 -23.279 24.028 5.590 1.00 0.00 C ATOM 630 C ARG B 22 -23.916 24.345 4.234 1.00 0.00 C ATOM 631 O ARG B 22 -23.249 24.928 3.382 1.00 0.00 O ATOM 632 CB ARG B 22 -21.877 23.388 5.464 1.00 0.00 C ATOM 633 CG ARG B 22 -21.802 21.859 5.274 1.00 0.00 C ATOM 634 CD ARG B 22 -22.679 21.231 4.177 1.00 0.00 C ATOM 635 NE ARG B 22 -22.626 21.905 2.863 1.00 0.00 N ATOM 636 CZ ARG B 22 -21.600 22.083 2.060 1.00 0.00 C ATOM 637 NH1 ARG B 22 -20.409 21.624 2.319 1.00 0.00 N ATOM 638 NH2 ARG B 22 -21.779 22.751 0.959 1.00 0.00 N ATOM 0 H ARG B 22 -24.657 22.526 6.141 1.00 0.00 H new ATOM 0 HA ARG B 22 -23.189 25.025 6.021 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -21.369 23.856 4.621 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -21.310 23.643 6.359 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -20.765 21.598 5.065 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -22.064 21.390 6.222 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -22.379 20.191 4.046 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -23.713 21.223 4.522 1.00 0.00 H new ATOM 0 HE ARG B 22 -23.512 22.287 2.531 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -20.240 21.100 3.177 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -19.645 21.789 1.663 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -22.701 23.125 0.733 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -20.998 22.901 0.321 1.00 0.00 H new ATOM 652 N GLY B 23 -25.174 23.961 3.999 1.00 0.00 N ATOM 653 CA GLY B 23 -25.952 24.359 2.813 1.00 0.00 C ATOM 654 C GLY B 23 -25.182 24.317 1.480 1.00 0.00 C ATOM 655 O GLY B 23 -24.582 23.298 1.123 1.00 0.00 O ATOM 0 H GLY B 23 -25.692 23.355 4.635 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -26.821 23.707 2.733 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -26.326 25.371 2.966 1.00 0.00 H new ATOM 659 N PHE B 24 -25.179 25.438 0.751 1.00 0.00 N ATOM 660 CA PHE B 24 -24.754 25.527 -0.654 1.00 0.00 C ATOM 661 C PHE B 24 -23.862 26.752 -0.969 1.00 0.00 C ATOM 662 O PHE B 24 -24.099 27.461 -1.944 1.00 0.00 O ATOM 663 CB PHE B 24 -26.002 25.405 -1.555 1.00 0.00 C ATOM 664 CG PHE B 24 -27.140 26.362 -1.228 1.00 0.00 C ATOM 665 CD1 PHE B 24 -28.164 25.960 -0.348 1.00 0.00 C ATOM 666 CD2 PHE B 24 -27.191 27.647 -1.805 1.00 0.00 C ATOM 667 CE1 PHE B 24 -29.214 26.841 -0.035 1.00 0.00 C ATOM 668 CE2 PHE B 24 -28.235 28.531 -1.480 1.00 0.00 C ATOM 669 CZ PHE B 24 -29.247 28.129 -0.593 1.00 0.00 C ATOM 0 H PHE B 24 -25.480 26.335 1.131 1.00 0.00 H new ATOM 0 HA PHE B 24 -24.087 24.692 -0.870 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -25.699 25.567 -2.590 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -26.378 24.384 -1.489 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -28.142 24.972 0.088 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -26.424 27.954 -2.501 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -29.998 26.526 0.637 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -28.259 29.520 -1.913 1.00 0.00 H new ATOM 0 HZ PHE B 24 -30.048 28.808 -0.341 1.00 0.00 H new ATOM 679 N PHE B 25 -22.804 26.990 -0.180 1.00 0.00 N ATOM 680 CA PHE B 25 -21.753 27.964 -0.531 1.00 0.00 C ATOM 681 C PHE B 25 -21.271 27.776 -1.983 1.00 0.00 C ATOM 682 O PHE B 25 -20.968 26.656 -2.398 1.00 0.00 O ATOM 683 CB PHE B 25 -20.562 27.848 0.431 1.00 0.00 C ATOM 684 CG PHE B 25 -20.864 28.230 1.866 1.00 0.00 C ATOM 685 CD1 PHE B 25 -20.850 29.585 2.249 1.00 0.00 C ATOM 686 CD2 PHE B 25 -21.133 27.237 2.827 1.00 0.00 C ATOM 687 CE1 PHE B 25 -21.113 29.945 3.583 1.00 0.00 C ATOM 688 CE2 PHE B 25 -21.396 27.598 4.161 1.00 0.00 C ATOM 689 CZ PHE B 25 -21.386 28.952 4.539 1.00 0.00 C ATOM 0 H PHE B 25 -22.651 26.519 0.712 1.00 0.00 H new ATOM 0 HA PHE B 25 -22.189 28.959 -0.441 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -20.197 26.821 0.412 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -19.754 28.480 0.064 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -20.637 30.350 1.517 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -21.137 26.196 2.540 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -21.105 30.985 3.873 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -21.606 26.834 4.895 1.00 0.00 H new ATOM 0 HZ PHE B 25 -21.588 29.229 5.563 1.00 0.00 H new ATOM 699 N TYR B 26 -21.225 28.869 -2.751 1.00 0.00 N ATOM 700 CA TYR B 26 -21.136 28.872 -4.215 1.00 0.00 C ATOM 701 C TYR B 26 -20.314 30.055 -4.754 1.00 0.00 C ATOM 702 O TYR B 26 -20.007 31.015 -4.055 1.00 0.00 O ATOM 703 CB TYR B 26 -22.568 28.910 -4.813 1.00 0.00 C ATOM 704 CG TYR B 26 -23.205 27.626 -5.337 1.00 0.00 C ATOM 705 CD1 TYR B 26 -22.642 26.345 -5.143 1.00 0.00 C ATOM 706 CD2 TYR B 26 -24.426 27.737 -6.036 1.00 0.00 C ATOM 707 CE1 TYR B 26 -23.302 25.194 -5.610 1.00 0.00 C ATOM 708 CE2 TYR B 26 -25.084 26.590 -6.520 1.00 0.00 C ATOM 709 CZ TYR B 26 -24.528 25.316 -6.290 1.00 0.00 C ATOM 710 OH TYR B 26 -25.138 24.210 -6.778 1.00 0.00 O ATOM 0 H TYR B 26 -21.250 29.809 -2.357 1.00 0.00 H new ATOM 0 HA TYR B 26 -20.620 27.961 -4.517 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -23.230 29.312 -4.046 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -22.559 29.627 -5.634 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -21.696 26.248 -4.631 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -24.860 28.712 -6.201 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -22.869 24.218 -5.447 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -26.011 26.686 -7.065 1.00 0.00 H new ATOM 0 HH TYR B 26 -25.946 24.025 -6.256 1.00 0.00 H new