USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, 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 Single : A 1 GLY N :NH3+ 132:sc= 0.0282 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= -0.0959 X(o=-0.096,f=-0.096) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 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 X(o=0,f=-0.42) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0.836 K(o=0.84,f=-0.057) USER MOD Single : B 1 PHE N :NH3+ 147:sc= 0.0133 (180deg=0) USER MOD Single : B 3 ASN : amide:sc= -0.0328 X(o=-0.033,f=-0.033) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=-0.33) USER MOD Single : B 5 HIS : no HE2:sc= 0.974 K(o=0.97,f=-3!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -3.357 5.214 -1.676 1.00 0.00 N ATOM 2 CA GLY A 1 -3.288 4.549 -2.998 1.00 0.00 C ATOM 3 C GLY A 1 -1.923 3.918 -3.236 1.00 0.00 C ATOM 4 O GLY A 1 -0.906 4.435 -2.780 1.00 0.00 O ATOM 0 H1 GLY A 1 -3.759 6.167 -1.787 1.00 0.00 H new ATOM 0 H2 GLY A 1 -3.960 4.656 -1.038 1.00 0.00 H new ATOM 0 H3 GLY A 1 -2.401 5.286 -1.273 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -4.060 3.782 -3.061 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -3.496 5.276 -3.783 1.00 0.00 H new ATOM 10 N ILE A 2 -1.896 2.796 -3.958 1.00 0.00 N ATOM 11 CA ILE A 2 -0.716 1.933 -4.127 1.00 0.00 C ATOM 12 C ILE A 2 0.411 2.584 -4.946 1.00 0.00 C ATOM 13 O ILE A 2 1.590 2.405 -4.637 1.00 0.00 O ATOM 14 CB ILE A 2 -1.159 0.591 -4.744 1.00 0.00 C ATOM 15 CG1 ILE A 2 -0.108 -0.494 -4.438 1.00 0.00 C ATOM 16 CG2 ILE A 2 -1.509 0.676 -6.240 1.00 0.00 C ATOM 17 CD1 ILE A 2 -0.499 -1.869 -4.979 1.00 0.00 C ATOM 0 H ILE A 2 -2.715 2.449 -4.457 1.00 0.00 H new ATOM 0 HA ILE A 2 -0.286 1.765 -3.140 1.00 0.00 H new ATOM 0 HB ILE A 2 -2.100 0.310 -4.270 1.00 0.00 H new ATOM 0 HG12 ILE A 2 0.849 -0.198 -4.869 1.00 0.00 H new ATOM 0 HG13 ILE A 2 0.035 -0.561 -3.359 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -1.811 -0.308 -6.600 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -2.328 1.381 -6.383 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -0.637 1.015 -6.799 1.00 0.00 H new ATOM 0 HD11 ILE A 2 0.279 -2.592 -4.733 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -1.441 -2.183 -4.529 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -0.615 -1.815 -6.061 1.00 0.00 H new ATOM 29 N VAL A 3 0.064 3.371 -5.972 1.00 0.00 N ATOM 30 CA VAL A 3 1.043 3.995 -6.880 1.00 0.00 C ATOM 31 C VAL A 3 1.888 5.047 -6.158 1.00 0.00 C ATOM 32 O VAL A 3 3.096 5.107 -6.367 1.00 0.00 O ATOM 33 CB VAL A 3 0.344 4.523 -8.146 1.00 0.00 C ATOM 34 CG1 VAL A 3 -0.588 5.713 -7.893 1.00 0.00 C ATOM 35 CG2 VAL A 3 1.359 4.893 -9.231 1.00 0.00 C ATOM 0 H VAL A 3 -0.905 3.595 -6.199 1.00 0.00 H new ATOM 0 HA VAL A 3 1.751 3.236 -7.212 1.00 0.00 H new ATOM 0 HB VAL A 3 -0.279 3.696 -8.487 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.042 6.026 -8.833 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -1.370 5.420 -7.192 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -0.016 6.540 -7.473 1.00 0.00 H new ATOM 0 HG21 VAL A 3 0.832 5.262 -10.111 1.00 0.00 H new ATOM 0 HG22 VAL A 3 2.026 5.669 -8.856 1.00 0.00 H new ATOM 0 HG23 VAL A 3 1.942 4.012 -9.500 1.00 0.00 H new ATOM 45 N GLU A 4 1.296 5.788 -5.220 1.00 0.00 N ATOM 46 CA GLU A 4 1.998 6.778 -4.388 1.00 0.00 C ATOM 47 C GLU A 4 3.024 6.129 -3.436 1.00 0.00 C ATOM 48 O GLU A 4 3.919 6.813 -2.939 1.00 0.00 O ATOM 49 CB GLU A 4 0.967 7.597 -3.590 1.00 0.00 C ATOM 50 CG GLU A 4 0.005 8.420 -4.458 1.00 0.00 C ATOM 51 CD GLU A 4 0.716 9.570 -5.198 1.00 0.00 C ATOM 52 OE1 GLU A 4 0.897 10.657 -4.600 1.00 0.00 O ATOM 53 OE2 GLU A 4 1.089 9.400 -6.386 1.00 0.00 O ATOM 0 H GLU A 4 0.300 5.719 -5.010 1.00 0.00 H new ATOM 0 HA GLU A 4 2.560 7.433 -5.053 1.00 0.00 H new ATOM 0 HB2 GLU A 4 0.385 6.918 -2.967 1.00 0.00 H new ATOM 0 HB3 GLU A 4 1.498 8.271 -2.917 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -0.474 7.765 -5.186 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -0.786 8.830 -3.830 1.00 0.00 H new ATOM 60 N GLN A 5 2.924 4.815 -3.206 1.00 0.00 N ATOM 61 CA GLN A 5 3.896 4.019 -2.456 1.00 0.00 C ATOM 62 C GLN A 5 4.924 3.368 -3.401 1.00 0.00 C ATOM 63 O GLN A 5 6.117 3.666 -3.316 1.00 0.00 O ATOM 64 CB GLN A 5 3.162 2.973 -1.592 1.00 0.00 C ATOM 65 CG GLN A 5 2.253 3.587 -0.512 1.00 0.00 C ATOM 66 CD GLN A 5 3.010 4.445 0.498 1.00 0.00 C ATOM 67 OE1 GLN A 5 2.901 5.665 0.534 1.00 0.00 O ATOM 68 NE2 GLN A 5 3.803 3.854 1.369 1.00 0.00 N ATOM 0 H GLN A 5 2.139 4.261 -3.548 1.00 0.00 H new ATOM 0 HA GLN A 5 4.454 4.676 -1.788 1.00 0.00 H new ATOM 0 HB2 GLN A 5 2.560 2.337 -2.241 1.00 0.00 H new ATOM 0 HB3 GLN A 5 3.900 2.331 -1.111 1.00 0.00 H new ATOM 0 HG2 GLN A 5 1.488 4.196 -0.994 1.00 0.00 H new ATOM 0 HG3 GLN A 5 1.737 2.786 0.017 1.00 0.00 H new ATOM 0 HE21 GLN A 5 3.908 2.840 1.357 1.00 0.00 H new ATOM 0 HE22 GLN A 5 4.312 4.411 2.056 1.00 0.00 H new ATOM 77 N CYS A 6 4.476 2.520 -4.332 1.00 0.00 N ATOM 78 CA CYS A 6 5.359 1.699 -5.173 1.00 0.00 C ATOM 79 C CYS A 6 6.170 2.493 -6.209 1.00 0.00 C ATOM 80 O CYS A 6 7.303 2.111 -6.509 1.00 0.00 O ATOM 81 CB CYS A 6 4.506 0.644 -5.882 1.00 0.00 C ATOM 82 SG CYS A 6 3.740 -0.612 -4.824 1.00 0.00 S ATOM 0 H CYS A 6 3.484 2.382 -4.526 1.00 0.00 H new ATOM 0 HA CYS A 6 6.097 1.247 -4.511 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.716 1.156 -6.432 1.00 0.00 H new ATOM 0 HB3 CYS A 6 5.130 0.137 -6.618 1.00 0.00 H new ATOM 87 N CYS A 7 5.629 3.595 -6.745 1.00 0.00 N ATOM 88 CA CYS A 7 6.310 4.417 -7.752 1.00 0.00 C ATOM 89 C CYS A 7 7.308 5.405 -7.117 1.00 0.00 C ATOM 90 O CYS A 7 8.372 5.665 -7.679 1.00 0.00 O ATOM 91 CB CYS A 7 5.243 5.146 -8.579 1.00 0.00 C ATOM 92 SG CYS A 7 5.827 6.058 -10.029 1.00 0.00 S ATOM 0 H CYS A 7 4.704 3.942 -6.491 1.00 0.00 H new ATOM 0 HA CYS A 7 6.904 3.772 -8.400 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.509 4.412 -8.911 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.722 5.844 -7.924 1.00 0.00 H new ATOM 97 N THR A 8 6.997 5.911 -5.920 1.00 0.00 N ATOM 98 CA THR A 8 7.724 7.024 -5.283 1.00 0.00 C ATOM 99 C THR A 8 8.674 6.600 -4.156 1.00 0.00 C ATOM 100 O THR A 8 9.782 7.133 -4.064 1.00 0.00 O ATOM 101 CB THR A 8 6.698 8.043 -4.741 1.00 0.00 C ATOM 102 OG1 THR A 8 5.811 8.427 -5.774 1.00 0.00 O ATOM 103 CG2 THR A 8 7.341 9.318 -4.205 1.00 0.00 C ATOM 0 H THR A 8 6.224 5.558 -5.355 1.00 0.00 H new ATOM 0 HA THR A 8 8.358 7.462 -6.054 1.00 0.00 H new ATOM 0 HB THR A 8 6.183 7.541 -3.922 1.00 0.00 H new ATOM 0 HG1 THR A 8 5.161 9.072 -5.424 1.00 0.00 H new ATOM 0 HG21 THR A 8 6.565 9.991 -3.840 1.00 0.00 H new ATOM 0 HG22 THR A 8 8.019 9.068 -3.389 1.00 0.00 H new ATOM 0 HG23 THR A 8 7.899 9.807 -5.003 1.00 0.00 H new ATOM 111 N SER A 9 8.279 5.621 -3.334 1.00 0.00 N ATOM 112 CA SER A 9 8.964 5.277 -2.072 1.00 0.00 C ATOM 113 C SER A 9 9.356 3.799 -1.908 1.00 0.00 C ATOM 114 O SER A 9 9.874 3.429 -0.850 1.00 0.00 O ATOM 115 CB SER A 9 8.092 5.720 -0.887 1.00 0.00 C ATOM 116 OG SER A 9 7.794 7.106 -0.970 1.00 0.00 O ATOM 0 H SER A 9 7.466 5.036 -3.524 1.00 0.00 H new ATOM 0 HA SER A 9 9.912 5.814 -2.100 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.166 5.145 -0.876 1.00 0.00 H new ATOM 0 HB3 SER A 9 8.609 5.510 0.049 1.00 0.00 H new ATOM 0 HG SER A 9 7.237 7.367 -0.207 1.00 0.00 H new ATOM 122 N ILE A 10 9.148 2.969 -2.942 1.00 0.00 N ATOM 123 CA ILE A 10 9.260 1.493 -2.919 1.00 0.00 C ATOM 124 C ILE A 10 8.181 0.831 -2.028 1.00 0.00 C ATOM 125 O ILE A 10 7.679 1.417 -1.065 1.00 0.00 O ATOM 126 CB ILE A 10 10.710 1.011 -2.599 1.00 0.00 C ATOM 127 CG1 ILE A 10 11.811 1.788 -3.368 1.00 0.00 C ATOM 128 CG2 ILE A 10 10.901 -0.502 -2.845 1.00 0.00 C ATOM 129 CD1 ILE A 10 11.695 1.747 -4.894 1.00 0.00 C ATOM 0 H ILE A 10 8.884 3.320 -3.863 1.00 0.00 H new ATOM 0 HA ILE A 10 9.053 1.148 -3.932 1.00 0.00 H new ATOM 0 HB ILE A 10 10.828 1.221 -1.536 1.00 0.00 H new ATOM 0 HG12 ILE A 10 11.790 2.829 -3.046 1.00 0.00 H new ATOM 0 HG13 ILE A 10 12.783 1.386 -3.083 1.00 0.00 H new ATOM 0 HG21 ILE A 10 11.927 -0.783 -2.607 1.00 0.00 H new ATOM 0 HG22 ILE A 10 10.215 -1.063 -2.211 1.00 0.00 H new ATOM 0 HG23 ILE A 10 10.696 -0.729 -3.891 1.00 0.00 H new ATOM 0 HD11 ILE A 10 12.510 2.319 -5.336 1.00 0.00 H new ATOM 0 HD12 ILE A 10 11.750 0.713 -5.235 1.00 0.00 H new ATOM 0 HD13 ILE A 10 10.742 2.179 -5.198 1.00 0.00 H new ATOM 141 N CYS A 11 7.791 -0.399 -2.370 1.00 0.00 N ATOM 142 CA CYS A 11 6.788 -1.205 -1.664 1.00 0.00 C ATOM 143 C CYS A 11 7.223 -2.683 -1.542 1.00 0.00 C ATOM 144 O CYS A 11 8.404 -3.002 -1.703 1.00 0.00 O ATOM 145 CB CYS A 11 5.440 -0.985 -2.370 1.00 0.00 C ATOM 146 SG CYS A 11 5.309 -1.647 -4.051 1.00 0.00 S ATOM 0 H CYS A 11 8.180 -0.882 -3.180 1.00 0.00 H new ATOM 0 HA CYS A 11 6.682 -0.887 -0.627 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.656 -1.435 -1.761 1.00 0.00 H new ATOM 0 HB3 CYS A 11 5.241 0.086 -2.406 1.00 0.00 H new ATOM 151 N SER A 12 6.301 -3.589 -1.201 1.00 0.00 N ATOM 152 CA SER A 12 6.558 -5.026 -0.993 1.00 0.00 C ATOM 153 C SER A 12 5.365 -5.868 -1.443 1.00 0.00 C ATOM 154 O SER A 12 4.224 -5.402 -1.419 1.00 0.00 O ATOM 155 CB SER A 12 6.884 -5.273 0.484 1.00 0.00 C ATOM 156 OG SER A 12 7.190 -6.640 0.700 1.00 0.00 O ATOM 0 H SER A 12 5.323 -3.339 -1.056 1.00 0.00 H new ATOM 0 HA SER A 12 7.411 -5.328 -1.600 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.728 -4.653 0.785 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.036 -4.981 1.104 1.00 0.00 H new ATOM 0 HG SER A 12 7.398 -6.783 1.647 1.00 0.00 H new ATOM 162 N LEU A 13 5.603 -7.129 -1.806 1.00 0.00 N ATOM 163 CA LEU A 13 4.562 -8.058 -2.262 1.00 0.00 C ATOM 164 C LEU A 13 3.466 -8.314 -1.212 1.00 0.00 C ATOM 165 O LEU A 13 2.308 -8.535 -1.570 1.00 0.00 O ATOM 166 CB LEU A 13 5.213 -9.356 -2.773 1.00 0.00 C ATOM 167 CG LEU A 13 5.711 -10.365 -1.718 1.00 0.00 C ATOM 168 CD1 LEU A 13 6.230 -11.600 -2.448 1.00 0.00 C ATOM 169 CD2 LEU A 13 6.866 -9.846 -0.862 1.00 0.00 C ATOM 0 H LEU A 13 6.536 -7.542 -1.792 1.00 0.00 H new ATOM 0 HA LEU A 13 4.035 -7.586 -3.091 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.492 -9.866 -3.412 1.00 0.00 H new ATOM 0 HB3 LEU A 13 6.059 -9.083 -3.403 1.00 0.00 H new ATOM 0 HG LEU A 13 4.866 -10.566 -1.059 1.00 0.00 H new ATOM 0 HD11 LEU A 13 6.588 -12.329 -1.721 1.00 0.00 H new ATOM 0 HD12 LEU A 13 5.425 -12.040 -3.036 1.00 0.00 H new ATOM 0 HD13 LEU A 13 7.048 -11.315 -3.109 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.160 -10.612 -0.144 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.714 -9.605 -1.503 1.00 0.00 H new ATOM 0 HD23 LEU A 13 6.549 -8.951 -0.327 1.00 0.00 H new ATOM 181 N TYR A 14 3.797 -8.191 0.075 1.00 0.00 N ATOM 182 CA TYR A 14 2.833 -8.262 1.180 1.00 0.00 C ATOM 183 C TYR A 14 1.882 -7.051 1.215 1.00 0.00 C ATOM 184 O TYR A 14 0.747 -7.168 1.679 1.00 0.00 O ATOM 185 CB TYR A 14 3.613 -8.377 2.497 1.00 0.00 C ATOM 186 CG TYR A 14 4.612 -9.526 2.547 1.00 0.00 C ATOM 187 CD1 TYR A 14 4.194 -10.841 2.270 1.00 0.00 C ATOM 188 CD2 TYR A 14 5.966 -9.268 2.852 1.00 0.00 C ATOM 189 CE1 TYR A 14 5.129 -11.897 2.280 1.00 0.00 C ATOM 190 CE2 TYR A 14 6.901 -10.322 2.867 1.00 0.00 C ATOM 191 CZ TYR A 14 6.485 -11.640 2.576 1.00 0.00 C ATOM 192 OH TYR A 14 7.377 -12.670 2.584 1.00 0.00 O ATOM 0 H TYR A 14 4.756 -8.037 0.386 1.00 0.00 H new ATOM 0 HA TYR A 14 2.202 -9.138 1.032 1.00 0.00 H new ATOM 0 HB2 TYR A 14 4.146 -7.442 2.671 1.00 0.00 H new ATOM 0 HB3 TYR A 14 2.903 -8.495 3.315 1.00 0.00 H new ATOM 0 HD1 TYR A 14 3.156 -11.042 2.049 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.286 -8.261 3.074 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.807 -12.904 2.061 1.00 0.00 H new ATOM 0 HE2 TYR A 14 7.936 -10.122 3.101 1.00 0.00 H new ATOM 0 HH TYR A 14 8.269 -12.329 2.804 1.00 0.00 H new ATOM 202 N GLN A 15 2.318 -5.904 0.681 1.00 0.00 N ATOM 203 CA GLN A 15 1.475 -4.728 0.441 1.00 0.00 C ATOM 204 C GLN A 15 0.680 -4.872 -0.869 1.00 0.00 C ATOM 205 O GLN A 15 -0.494 -4.510 -0.902 1.00 0.00 O ATOM 206 CB GLN A 15 2.311 -3.435 0.435 1.00 0.00 C ATOM 207 CG GLN A 15 3.167 -3.234 1.699 1.00 0.00 C ATOM 208 CD GLN A 15 2.370 -3.097 2.999 1.00 0.00 C ATOM 209 OE1 GLN A 15 1.177 -2.818 3.030 1.00 0.00 O ATOM 210 NE2 GLN A 15 3.007 -3.259 4.138 1.00 0.00 N ATOM 0 H GLN A 15 3.288 -5.765 0.398 1.00 0.00 H new ATOM 0 HA GLN A 15 0.761 -4.662 1.262 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.965 -3.442 -0.437 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.641 -2.582 0.324 1.00 0.00 H new ATOM 0 HG2 GLN A 15 3.851 -4.077 1.796 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.779 -2.341 1.568 1.00 0.00 H new ATOM 0 HE21 GLN A 15 4.000 -3.492 4.138 1.00 0.00 H new ATOM 0 HE22 GLN A 15 2.508 -3.152 5.021 1.00 0.00 H new ATOM 219 N LEU A 16 1.265 -5.459 -1.928 1.00 0.00 N ATOM 220 CA LEU A 16 0.546 -5.768 -3.176 1.00 0.00 C ATOM 221 C LEU A 16 -0.624 -6.747 -2.931 1.00 0.00 C ATOM 222 O LEU A 16 -1.694 -6.585 -3.516 1.00 0.00 O ATOM 223 CB LEU A 16 1.503 -6.336 -4.248 1.00 0.00 C ATOM 224 CG LEU A 16 2.718 -5.476 -4.657 1.00 0.00 C ATOM 225 CD1 LEU A 16 3.377 -6.047 -5.914 1.00 0.00 C ATOM 226 CD2 LEU A 16 2.386 -4.012 -4.938 1.00 0.00 C ATOM 0 H LEU A 16 2.248 -5.732 -1.943 1.00 0.00 H new ATOM 0 HA LEU A 16 0.131 -4.830 -3.546 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.877 -7.295 -3.889 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.918 -6.538 -5.146 1.00 0.00 H new ATOM 0 HG LEU A 16 3.385 -5.509 -3.796 1.00 0.00 H new ATOM 0 HD11 LEU A 16 4.232 -5.429 -6.189 1.00 0.00 H new ATOM 0 HD12 LEU A 16 3.713 -7.065 -5.718 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.656 -6.054 -6.732 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.295 -3.480 -5.218 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.665 -3.952 -5.753 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.961 -3.557 -4.043 1.00 0.00 H new ATOM 238 N GLU A 17 -0.471 -7.706 -2.010 1.00 0.00 N ATOM 239 CA GLU A 17 -1.540 -8.634 -1.602 1.00 0.00 C ATOM 240 C GLU A 17 -2.781 -7.949 -0.999 1.00 0.00 C ATOM 241 O GLU A 17 -3.879 -8.502 -1.089 1.00 0.00 O ATOM 242 CB GLU A 17 -1.008 -9.677 -0.601 1.00 0.00 C ATOM 243 CG GLU A 17 -0.380 -10.879 -1.307 1.00 0.00 C ATOM 244 CD GLU A 17 -0.017 -11.979 -0.293 1.00 0.00 C ATOM 245 OE1 GLU A 17 1.060 -11.897 0.340 1.00 0.00 O ATOM 246 OE2 GLU A 17 -0.806 -12.943 -0.128 1.00 0.00 O ATOM 0 H GLU A 17 0.409 -7.864 -1.519 1.00 0.00 H new ATOM 0 HA GLU A 17 -1.861 -9.115 -2.526 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -0.268 -9.211 0.049 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -1.824 -10.017 0.037 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -1.075 -11.275 -2.048 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.514 -10.564 -1.845 1.00 0.00 H new ATOM 253 N ASN A 18 -2.657 -6.729 -0.457 1.00 0.00 N ATOM 254 CA ASN A 18 -3.802 -5.954 0.042 1.00 0.00 C ATOM 255 C ASN A 18 -4.783 -5.544 -1.085 1.00 0.00 C ATOM 256 O ASN A 18 -5.934 -5.202 -0.808 1.00 0.00 O ATOM 257 CB ASN A 18 -3.265 -4.738 0.816 1.00 0.00 C ATOM 258 CG ASN A 18 -4.342 -4.023 1.618 1.00 0.00 C ATOM 259 OD1 ASN A 18 -4.823 -2.958 1.256 1.00 0.00 O ATOM 260 ND2 ASN A 18 -4.751 -4.584 2.735 1.00 0.00 N ATOM 0 H ASN A 18 -1.761 -6.252 -0.352 1.00 0.00 H new ATOM 0 HA ASN A 18 -4.390 -6.581 0.712 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -2.473 -5.064 1.491 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -2.816 -4.036 0.113 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -5.470 -4.131 3.300 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -4.350 -5.472 3.036 1.00 0.00 H new ATOM 267 N TYR A 19 -4.340 -5.619 -2.344 1.00 0.00 N ATOM 268 CA TYR A 19 -5.092 -5.251 -3.546 1.00 0.00 C ATOM 269 C TYR A 19 -5.551 -6.466 -4.380 1.00 0.00 C ATOM 270 O TYR A 19 -6.225 -6.290 -5.397 1.00 0.00 O ATOM 271 CB TYR A 19 -4.250 -4.257 -4.358 1.00 0.00 C ATOM 272 CG TYR A 19 -3.924 -2.969 -3.619 1.00 0.00 C ATOM 273 CD1 TYR A 19 -2.820 -2.922 -2.746 1.00 0.00 C ATOM 274 CD2 TYR A 19 -4.723 -1.822 -3.796 1.00 0.00 C ATOM 275 CE1 TYR A 19 -2.534 -1.749 -2.025 1.00 0.00 C ATOM 276 CE2 TYR A 19 -4.448 -0.647 -3.064 1.00 0.00 C ATOM 277 CZ TYR A 19 -3.363 -0.616 -2.160 1.00 0.00 C ATOM 278 OH TYR A 19 -3.096 0.513 -1.449 1.00 0.00 O ATOM 0 H TYR A 19 -3.402 -5.954 -2.562 1.00 0.00 H new ATOM 0 HA TYR A 19 -6.024 -4.774 -3.243 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -3.318 -4.741 -4.650 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -4.783 -4.011 -5.276 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.190 -3.791 -2.630 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -5.548 -1.842 -4.493 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -1.678 -1.716 -1.367 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -5.067 0.228 -3.195 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.764 1.198 -1.661 1.00 0.00 H new ATOM 288 N CYS A 20 -5.235 -7.699 -3.959 1.00 0.00 N ATOM 289 CA CYS A 20 -5.799 -8.922 -4.543 1.00 0.00 C ATOM 290 C CYS A 20 -7.297 -9.084 -4.204 1.00 0.00 C ATOM 291 O CYS A 20 -7.770 -8.624 -3.157 1.00 0.00 O ATOM 292 CB CYS A 20 -5.008 -10.162 -4.087 1.00 0.00 C ATOM 293 SG CYS A 20 -3.252 -10.244 -4.541 1.00 0.00 S ATOM 0 H CYS A 20 -4.577 -7.876 -3.200 1.00 0.00 H new ATOM 0 HA CYS A 20 -5.714 -8.831 -5.626 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -5.079 -10.227 -3.001 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -5.502 -11.045 -4.492 1.00 0.00 H new ATOM 298 N ASN A 21 -8.043 -9.763 -5.084 1.00 0.00 N ATOM 299 CA ASN A 21 -9.463 -10.117 -4.919 1.00 0.00 C ATOM 300 C ASN A 21 -9.688 -11.154 -3.793 1.00 0.00 C ATOM 301 O ASN A 21 -9.105 -12.258 -3.860 1.00 0.00 O ATOM 302 CB ASN A 21 -9.971 -10.626 -6.285 1.00 0.00 C ATOM 303 CG ASN A 21 -11.434 -11.060 -6.322 1.00 0.00 C ATOM 304 OD1 ASN A 21 -12.300 -10.546 -5.626 1.00 0.00 O ATOM 305 ND2 ASN A 21 -11.757 -12.010 -7.168 1.00 0.00 N ATOM 306 OXT ASN A 21 -10.450 -10.857 -2.843 1.00 0.00 O ATOM 0 H ASN A 21 -7.660 -10.096 -5.969 1.00 0.00 H new ATOM 0 HA ASN A 21 -10.029 -9.239 -4.608 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -9.825 -9.838 -7.024 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -9.352 -11.469 -6.592 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -12.727 -12.317 -7.244 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -11.038 -12.441 -7.750 1.00 0.00 H new ATOM 314 N PHE B 1 11.365 -10.652 -4.745 1.00 0.00 N ATOM 315 CA PHE B 1 10.316 -10.014 -5.582 1.00 0.00 C ATOM 316 C PHE B 1 10.687 -8.554 -5.873 1.00 0.00 C ATOM 317 O PHE B 1 11.196 -7.861 -4.990 1.00 0.00 O ATOM 318 CB PHE B 1 8.926 -10.145 -4.925 1.00 0.00 C ATOM 319 CG PHE B 1 7.764 -9.783 -5.838 1.00 0.00 C ATOM 320 CD1 PHE B 1 7.377 -8.438 -5.993 1.00 0.00 C ATOM 321 CD2 PHE B 1 7.083 -10.787 -6.561 1.00 0.00 C ATOM 322 CE1 PHE B 1 6.365 -8.093 -6.905 1.00 0.00 C ATOM 323 CE2 PHE B 1 6.066 -10.439 -7.463 1.00 0.00 C ATOM 324 CZ PHE B 1 5.722 -9.090 -7.655 1.00 0.00 C ATOM 0 H1 PHE B 1 10.927 -11.351 -4.112 1.00 0.00 H new ATOM 0 H2 PHE B 1 12.058 -11.127 -5.359 1.00 0.00 H new ATOM 0 H3 PHE B 1 11.846 -9.925 -4.177 1.00 0.00 H new ATOM 0 HA PHE B 1 10.260 -10.536 -6.537 1.00 0.00 H new ATOM 0 HB2 PHE B 1 8.796 -11.171 -4.580 1.00 0.00 H new ATOM 0 HB3 PHE B 1 8.892 -9.505 -4.043 1.00 0.00 H new ATOM 0 HD1 PHE B 1 7.860 -7.669 -5.409 1.00 0.00 H new ATOM 0 HD2 PHE B 1 7.346 -11.825 -6.419 1.00 0.00 H new ATOM 0 HE1 PHE B 1 6.081 -7.058 -7.029 1.00 0.00 H new ATOM 0 HE2 PHE B 1 5.546 -11.210 -8.011 1.00 0.00 H new ATOM 0 HZ PHE B 1 4.965 -8.821 -8.377 1.00 0.00 H new ATOM 336 N VAL B 2 10.457 -8.070 -7.098 1.00 0.00 N ATOM 337 CA VAL B 2 10.855 -6.716 -7.548 1.00 0.00 C ATOM 338 C VAL B 2 9.809 -5.664 -7.166 1.00 0.00 C ATOM 339 O VAL B 2 8.622 -5.845 -7.414 1.00 0.00 O ATOM 340 CB VAL B 2 11.104 -6.669 -9.068 1.00 0.00 C ATOM 341 CG1 VAL B 2 11.596 -5.292 -9.546 1.00 0.00 C ATOM 342 CG2 VAL B 2 12.169 -7.692 -9.480 1.00 0.00 C ATOM 0 H VAL B 2 9.982 -8.610 -7.822 1.00 0.00 H new ATOM 0 HA VAL B 2 11.789 -6.483 -7.036 1.00 0.00 H new ATOM 0 HB VAL B 2 10.141 -6.892 -9.527 1.00 0.00 H new ATOM 0 HG11 VAL B 2 11.755 -5.317 -10.624 1.00 0.00 H new ATOM 0 HG12 VAL B 2 10.849 -4.535 -9.307 1.00 0.00 H new ATOM 0 HG13 VAL B 2 12.533 -5.047 -9.046 1.00 0.00 H new ATOM 0 HG21 VAL B 2 12.327 -7.639 -10.557 1.00 0.00 H new ATOM 0 HG22 VAL B 2 13.104 -7.471 -8.965 1.00 0.00 H new ATOM 0 HG23 VAL B 2 11.834 -8.694 -9.211 1.00 0.00 H new ATOM 352 N ASN B 3 10.267 -4.538 -6.612 1.00 0.00 N ATOM 353 CA ASN B 3 9.434 -3.380 -6.243 1.00 0.00 C ATOM 354 C ASN B 3 10.052 -2.024 -6.662 1.00 0.00 C ATOM 355 O ASN B 3 9.657 -0.966 -6.173 1.00 0.00 O ATOM 356 CB ASN B 3 9.115 -3.445 -4.737 1.00 0.00 C ATOM 357 CG ASN B 3 8.388 -4.713 -4.306 1.00 0.00 C ATOM 358 OD1 ASN B 3 7.174 -4.814 -4.365 1.00 0.00 O ATOM 359 ND2 ASN B 3 9.100 -5.716 -3.844 1.00 0.00 N ATOM 0 H ASN B 3 11.255 -4.399 -6.400 1.00 0.00 H new ATOM 0 HA ASN B 3 8.502 -3.439 -6.805 1.00 0.00 H new ATOM 0 HB2 ASN B 3 10.046 -3.365 -4.176 1.00 0.00 H new ATOM 0 HB3 ASN B 3 8.506 -2.582 -4.469 1.00 0.00 H new ATOM 0 HD21 ASN B 3 8.637 -6.572 -3.538 1.00 0.00 H new ATOM 0 HD22 ASN B 3 10.116 -5.639 -3.792 1.00 0.00 H new ATOM 366 N GLN B 4 11.033 -2.050 -7.569 1.00 0.00 N ATOM 367 CA GLN B 4 11.894 -0.919 -7.939 1.00 0.00 C ATOM 368 C GLN B 4 11.161 0.143 -8.776 1.00 0.00 C ATOM 369 O GLN B 4 11.167 0.087 -10.005 1.00 0.00 O ATOM 370 CB GLN B 4 13.154 -1.448 -8.652 1.00 0.00 C ATOM 371 CG GLN B 4 13.959 -2.404 -7.757 1.00 0.00 C ATOM 372 CD GLN B 4 15.279 -2.876 -8.377 1.00 0.00 C ATOM 373 OE1 GLN B 4 15.648 -2.560 -9.503 1.00 0.00 O ATOM 374 NE2 GLN B 4 16.054 -3.661 -7.660 1.00 0.00 N ATOM 0 H GLN B 4 11.260 -2.897 -8.090 1.00 0.00 H new ATOM 0 HA GLN B 4 12.191 -0.407 -7.024 1.00 0.00 H new ATOM 0 HB2 GLN B 4 12.864 -1.965 -9.567 1.00 0.00 H new ATOM 0 HB3 GLN B 4 13.784 -0.609 -8.946 1.00 0.00 H new ATOM 0 HG2 GLN B 4 14.171 -1.907 -6.811 1.00 0.00 H new ATOM 0 HG3 GLN B 4 13.345 -3.275 -7.529 1.00 0.00 H new ATOM 0 HE21 GLN B 4 15.770 -3.938 -6.720 1.00 0.00 H new ATOM 0 HE22 GLN B 4 16.939 -3.992 -8.044 1.00 0.00 H new ATOM 383 N HIS B 5 10.545 1.117 -8.096 1.00 0.00 N ATOM 384 CA HIS B 5 9.837 2.260 -8.695 1.00 0.00 C ATOM 385 C HIS B 5 8.792 1.818 -9.738 1.00 0.00 C ATOM 386 O HIS B 5 8.818 2.237 -10.899 1.00 0.00 O ATOM 387 CB HIS B 5 10.834 3.315 -9.205 1.00 0.00 C ATOM 388 CG HIS B 5 11.599 4.002 -8.100 1.00 0.00 C ATOM 389 ND1 HIS B 5 11.099 4.968 -7.257 1.00 0.00 N ATOM 390 CD2 HIS B 5 12.911 3.814 -7.767 1.00 0.00 C ATOM 391 CE1 HIS B 5 12.083 5.357 -6.432 1.00 0.00 C ATOM 392 NE2 HIS B 5 13.216 4.681 -6.705 1.00 0.00 N ATOM 0 H HIS B 5 10.524 1.134 -7.076 1.00 0.00 H new ATOM 0 HA HIS B 5 9.253 2.749 -7.916 1.00 0.00 H new ATOM 0 HB2 HIS B 5 11.541 2.838 -9.884 1.00 0.00 H new ATOM 0 HB3 HIS B 5 10.294 4.065 -9.783 1.00 0.00 H new ATOM 0 HD1 HIS B 5 10.144 5.327 -7.259 1.00 0.00 H new ATOM 0 HD2 HIS B 5 13.593 3.121 -8.237 1.00 0.00 H new ATOM 0 HE1 HIS B 5 11.981 6.105 -5.660 1.00 0.00 H new ATOM 400 N LEU B 6 7.886 0.922 -9.328 1.00 0.00 N ATOM 401 CA LEU B 6 6.831 0.388 -10.192 1.00 0.00 C ATOM 402 C LEU B 6 5.696 1.409 -10.344 1.00 0.00 C ATOM 403 O LEU B 6 5.095 1.825 -9.353 1.00 0.00 O ATOM 404 CB LEU B 6 6.295 -0.939 -9.640 1.00 0.00 C ATOM 405 CG LEU B 6 7.326 -2.041 -9.352 1.00 0.00 C ATOM 406 CD1 LEU B 6 6.566 -3.303 -8.960 1.00 0.00 C ATOM 407 CD2 LEU B 6 8.224 -2.361 -10.547 1.00 0.00 C ATOM 0 H LEU B 6 7.866 0.546 -8.380 1.00 0.00 H new ATOM 0 HA LEU B 6 7.258 0.197 -11.177 1.00 0.00 H new ATOM 0 HB2 LEU B 6 5.757 -0.729 -8.716 1.00 0.00 H new ATOM 0 HB3 LEU B 6 5.568 -1.332 -10.350 1.00 0.00 H new ATOM 0 HG LEU B 6 7.978 -1.683 -8.555 1.00 0.00 H new ATOM 0 HD11 LEU B 6 7.275 -4.104 -8.749 1.00 0.00 H new ATOM 0 HD12 LEU B 6 5.967 -3.106 -8.071 1.00 0.00 H new ATOM 0 HD13 LEU B 6 5.912 -3.603 -9.779 1.00 0.00 H new ATOM 0 HD21 LEU B 6 8.928 -3.147 -10.273 1.00 0.00 H new ATOM 0 HD22 LEU B 6 7.611 -2.698 -11.383 1.00 0.00 H new ATOM 0 HD23 LEU B 6 8.775 -1.467 -10.838 1.00 0.00 H new ATOM 419 N CYS B 7 5.380 1.777 -11.584 1.00 0.00 N ATOM 420 CA CYS B 7 4.388 2.804 -11.914 1.00 0.00 C ATOM 421 C CYS B 7 3.488 2.332 -13.066 1.00 0.00 C ATOM 422 O CYS B 7 3.985 1.729 -14.022 1.00 0.00 O ATOM 423 CB CYS B 7 5.117 4.104 -12.309 1.00 0.00 C ATOM 424 SG CYS B 7 6.535 4.625 -11.294 1.00 0.00 S ATOM 0 H CYS B 7 5.815 1.361 -12.408 1.00 0.00 H new ATOM 0 HA CYS B 7 3.759 2.988 -11.043 1.00 0.00 H new ATOM 0 HB2 CYS B 7 5.463 3.995 -13.337 1.00 0.00 H new ATOM 0 HB3 CYS B 7 4.386 4.913 -12.303 1.00 0.00 H new ATOM 429 N GLY B 8 2.182 2.612 -13.001 1.00 0.00 N ATOM 430 CA GLY B 8 1.228 2.277 -14.069 1.00 0.00 C ATOM 431 C GLY B 8 1.284 0.798 -14.462 1.00 0.00 C ATOM 432 O GLY B 8 1.150 -0.082 -13.613 1.00 0.00 O ATOM 0 H GLY B 8 1.753 3.080 -12.203 1.00 0.00 H new ATOM 0 HA2 GLY B 8 0.218 2.525 -13.741 1.00 0.00 H new ATOM 0 HA3 GLY B 8 1.438 2.891 -14.945 1.00 0.00 H new ATOM 436 N SER B 9 1.547 0.518 -15.738 1.00 0.00 N ATOM 437 CA SER B 9 1.685 -0.838 -16.289 1.00 0.00 C ATOM 438 C SER B 9 2.705 -1.712 -15.545 1.00 0.00 C ATOM 439 O SER B 9 2.485 -2.914 -15.415 1.00 0.00 O ATOM 440 CB SER B 9 2.102 -0.760 -17.763 1.00 0.00 C ATOM 441 OG SER B 9 1.199 0.053 -18.500 1.00 0.00 O ATOM 0 H SER B 9 1.674 1.246 -16.441 1.00 0.00 H new ATOM 0 HA SER B 9 0.708 -1.307 -16.171 1.00 0.00 H new ATOM 0 HB2 SER B 9 3.110 -0.353 -17.839 1.00 0.00 H new ATOM 0 HB3 SER B 9 2.129 -1.762 -18.192 1.00 0.00 H new ATOM 0 HG SER B 9 1.483 0.091 -19.437 1.00 0.00 H new ATOM 447 N HIS B 10 3.785 -1.133 -15.002 1.00 0.00 N ATOM 448 CA HIS B 10 4.809 -1.872 -14.252 1.00 0.00 C ATOM 449 C HIS B 10 4.339 -2.291 -12.850 1.00 0.00 C ATOM 450 O HIS B 10 4.702 -3.366 -12.371 1.00 0.00 O ATOM 451 CB HIS B 10 6.082 -1.019 -14.159 1.00 0.00 C ATOM 452 CG HIS B 10 6.659 -0.706 -15.511 1.00 0.00 C ATOM 453 ND1 HIS B 10 6.647 0.512 -16.156 1.00 0.00 N ATOM 454 CD2 HIS B 10 7.245 -1.610 -16.353 1.00 0.00 C ATOM 455 CE1 HIS B 10 7.225 0.348 -17.358 1.00 0.00 C ATOM 456 NE2 HIS B 10 7.611 -0.933 -17.523 1.00 0.00 N ATOM 0 H HIS B 10 3.973 -0.133 -15.071 1.00 0.00 H new ATOM 0 HA HIS B 10 5.013 -2.795 -14.795 1.00 0.00 H new ATOM 0 HB2 HIS B 10 5.856 -0.088 -13.639 1.00 0.00 H new ATOM 0 HB3 HIS B 10 6.827 -1.545 -13.562 1.00 0.00 H new ATOM 0 HD2 HIS B 10 7.398 -2.660 -16.152 1.00 0.00 H new ATOM 0 HE1 HIS B 10 7.361 1.132 -18.089 1.00 0.00 H new ATOM 0 HE2 HIS B 10 8.077 -1.330 -18.338 1.00 0.00 H new ATOM 464 N LEU B 11 3.498 -1.471 -12.214 1.00 0.00 N ATOM 465 CA LEU B 11 2.841 -1.817 -10.952 1.00 0.00 C ATOM 466 C LEU B 11 1.775 -2.894 -11.207 1.00 0.00 C ATOM 467 O LEU B 11 1.759 -3.918 -10.528 1.00 0.00 O ATOM 468 CB LEU B 11 2.276 -0.524 -10.325 1.00 0.00 C ATOM 469 CG LEU B 11 1.545 -0.661 -8.975 1.00 0.00 C ATOM 470 CD1 LEU B 11 0.145 -1.261 -9.116 1.00 0.00 C ATOM 471 CD2 LEU B 11 2.339 -1.485 -7.962 1.00 0.00 C ATOM 0 H LEU B 11 3.253 -0.544 -12.562 1.00 0.00 H new ATOM 0 HA LEU B 11 3.543 -2.246 -10.237 1.00 0.00 H new ATOM 0 HB2 LEU B 11 3.100 0.177 -10.194 1.00 0.00 H new ATOM 0 HB3 LEU B 11 1.586 -0.075 -11.039 1.00 0.00 H new ATOM 0 HG LEU B 11 1.450 0.360 -8.605 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -0.321 -1.333 -8.133 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -0.461 -0.623 -9.759 1.00 0.00 H new ATOM 0 HD13 LEU B 11 0.218 -2.255 -9.557 1.00 0.00 H new ATOM 0 HD21 LEU B 11 1.780 -1.551 -7.029 1.00 0.00 H new ATOM 0 HD22 LEU B 11 2.504 -2.487 -8.358 1.00 0.00 H new ATOM 0 HD23 LEU B 11 3.300 -1.005 -7.776 1.00 0.00 H new ATOM 483 N VAL B 12 0.929 -2.704 -12.224 1.00 0.00 N ATOM 484 CA VAL B 12 -0.143 -3.641 -12.618 1.00 0.00 C ATOM 485 C VAL B 12 0.416 -5.019 -13.014 1.00 0.00 C ATOM 486 O VAL B 12 -0.144 -6.046 -12.630 1.00 0.00 O ATOM 487 CB VAL B 12 -0.992 -3.005 -13.744 1.00 0.00 C ATOM 488 CG1 VAL B 12 -1.991 -3.974 -14.382 1.00 0.00 C ATOM 489 CG2 VAL B 12 -1.792 -1.818 -13.190 1.00 0.00 C ATOM 0 H VAL B 12 0.967 -1.874 -12.816 1.00 0.00 H new ATOM 0 HA VAL B 12 -0.789 -3.820 -11.759 1.00 0.00 H new ATOM 0 HB VAL B 12 -0.280 -2.697 -14.510 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -2.550 -3.458 -15.163 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -1.453 -4.817 -14.817 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -2.681 -4.338 -13.621 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -2.387 -1.376 -13.989 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -2.452 -2.164 -12.395 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -1.106 -1.070 -12.792 1.00 0.00 H new ATOM 499 N GLU B 13 1.559 -5.058 -13.703 1.00 0.00 N ATOM 500 CA GLU B 13 2.302 -6.286 -14.025 1.00 0.00 C ATOM 501 C GLU B 13 2.752 -7.049 -12.762 1.00 0.00 C ATOM 502 O GLU B 13 2.591 -8.270 -12.691 1.00 0.00 O ATOM 503 CB GLU B 13 3.491 -5.902 -14.926 1.00 0.00 C ATOM 504 CG GLU B 13 4.421 -7.067 -15.284 1.00 0.00 C ATOM 505 CD GLU B 13 5.430 -6.651 -16.371 1.00 0.00 C ATOM 506 OE1 GLU B 13 6.491 -6.072 -16.032 1.00 0.00 O ATOM 507 OE2 GLU B 13 5.184 -6.921 -17.573 1.00 0.00 O ATOM 0 H GLU B 13 2.008 -4.216 -14.063 1.00 0.00 H new ATOM 0 HA GLU B 13 1.647 -6.977 -14.556 1.00 0.00 H new ATOM 0 HB2 GLU B 13 3.106 -5.465 -15.847 1.00 0.00 H new ATOM 0 HB3 GLU B 13 4.074 -5.129 -14.426 1.00 0.00 H new ATOM 0 HG2 GLU B 13 4.956 -7.398 -14.393 1.00 0.00 H new ATOM 0 HG3 GLU B 13 3.831 -7.914 -15.635 1.00 0.00 H new ATOM 514 N ALA B 14 3.233 -6.344 -11.732 1.00 0.00 N ATOM 515 CA ALA B 14 3.583 -6.950 -10.448 1.00 0.00 C ATOM 516 C ALA B 14 2.346 -7.391 -9.647 1.00 0.00 C ATOM 517 O ALA B 14 2.367 -8.448 -9.013 1.00 0.00 O ATOM 518 CB ALA B 14 4.420 -5.949 -9.653 1.00 0.00 C ATOM 0 H ALA B 14 3.390 -5.337 -11.768 1.00 0.00 H new ATOM 0 HA ALA B 14 4.157 -7.857 -10.637 1.00 0.00 H new ATOM 0 HB1 ALA B 14 4.691 -6.384 -8.691 1.00 0.00 H new ATOM 0 HB2 ALA B 14 5.325 -5.708 -10.210 1.00 0.00 H new ATOM 0 HB3 ALA B 14 3.842 -5.040 -9.490 1.00 0.00 H new ATOM 524 N LEU B 15 1.253 -6.625 -9.713 1.00 0.00 N ATOM 525 CA LEU B 15 -0.009 -6.960 -9.053 1.00 0.00 C ATOM 526 C LEU B 15 -0.575 -8.285 -9.595 1.00 0.00 C ATOM 527 O LEU B 15 -0.913 -9.182 -8.822 1.00 0.00 O ATOM 528 CB LEU B 15 -1.014 -5.795 -9.230 1.00 0.00 C ATOM 529 CG LEU B 15 -1.772 -5.379 -7.955 1.00 0.00 C ATOM 530 CD1 LEU B 15 -2.348 -6.569 -7.198 1.00 0.00 C ATOM 531 CD2 LEU B 15 -0.856 -4.623 -7.005 1.00 0.00 C ATOM 0 H LEU B 15 1.221 -5.747 -10.231 1.00 0.00 H new ATOM 0 HA LEU B 15 0.170 -7.100 -7.987 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -0.476 -4.928 -9.612 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -1.743 -6.078 -9.990 1.00 0.00 H new ATOM 0 HG LEU B 15 -2.592 -4.745 -8.291 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.871 -6.216 -6.309 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -3.046 -7.106 -7.841 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -1.540 -7.238 -6.902 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -1.413 -4.339 -6.112 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -0.018 -5.261 -6.723 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -0.480 -3.727 -7.498 1.00 0.00 H new ATOM 543 N TYR B 16 -0.575 -8.451 -10.922 1.00 0.00 N ATOM 544 CA TYR B 16 -0.947 -9.705 -11.576 1.00 0.00 C ATOM 545 C TYR B 16 -0.006 -10.865 -11.194 1.00 0.00 C ATOM 546 O TYR B 16 -0.472 -11.978 -10.947 1.00 0.00 O ATOM 547 CB TYR B 16 -0.963 -9.494 -13.097 1.00 0.00 C ATOM 548 CG TYR B 16 -1.296 -10.749 -13.887 1.00 0.00 C ATOM 549 CD1 TYR B 16 -2.534 -11.395 -13.701 1.00 0.00 C ATOM 550 CD2 TYR B 16 -0.359 -11.284 -14.789 1.00 0.00 C ATOM 551 CE1 TYR B 16 -2.834 -12.577 -14.408 1.00 0.00 C ATOM 552 CE2 TYR B 16 -0.658 -12.459 -15.505 1.00 0.00 C ATOM 553 CZ TYR B 16 -1.893 -13.113 -15.312 1.00 0.00 C ATOM 554 OH TYR B 16 -2.169 -14.254 -16.003 1.00 0.00 O ATOM 0 H TYR B 16 -0.315 -7.712 -11.575 1.00 0.00 H new ATOM 0 HA TYR B 16 -1.942 -9.987 -11.232 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -1.691 -8.720 -13.339 1.00 0.00 H new ATOM 0 HB3 TYR B 16 0.013 -9.125 -13.413 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -3.257 -10.982 -13.013 1.00 0.00 H new ATOM 0 HD2 TYR B 16 0.592 -10.793 -14.933 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -3.782 -13.071 -14.258 1.00 0.00 H new ATOM 0 HE2 TYR B 16 0.060 -12.861 -16.204 1.00 0.00 H new ATOM 0 HH TYR B 16 -1.410 -14.478 -16.581 1.00 0.00 H new ATOM 564 N LEU B 17 1.302 -10.608 -11.085 1.00 0.00 N ATOM 565 CA LEU B 17 2.300 -11.628 -10.738 1.00 0.00 C ATOM 566 C LEU B 17 2.144 -12.128 -9.285 1.00 0.00 C ATOM 567 O LEU B 17 2.413 -13.297 -9.009 1.00 0.00 O ATOM 568 CB LEU B 17 3.700 -11.048 -11.020 1.00 0.00 C ATOM 569 CG LEU B 17 4.868 -12.041 -10.877 1.00 0.00 C ATOM 570 CD1 LEU B 17 4.774 -13.210 -11.859 1.00 0.00 C ATOM 571 CD2 LEU B 17 6.188 -11.315 -11.139 1.00 0.00 C ATOM 0 H LEU B 17 1.701 -9.682 -11.236 1.00 0.00 H new ATOM 0 HA LEU B 17 2.149 -12.513 -11.356 1.00 0.00 H new ATOM 0 HB2 LEU B 17 3.710 -10.645 -12.033 1.00 0.00 H new ATOM 0 HB3 LEU B 17 3.871 -10.212 -10.342 1.00 0.00 H new ATOM 0 HG LEU B 17 4.820 -12.439 -9.863 1.00 0.00 H new ATOM 0 HD11 LEU B 17 5.623 -13.877 -11.713 1.00 0.00 H new ATOM 0 HD12 LEU B 17 3.848 -13.758 -11.685 1.00 0.00 H new ATOM 0 HD13 LEU B 17 4.784 -12.829 -12.880 1.00 0.00 H new ATOM 0 HD21 LEU B 17 7.016 -12.017 -11.038 1.00 0.00 H new ATOM 0 HD22 LEU B 17 6.183 -10.903 -12.148 1.00 0.00 H new ATOM 0 HD23 LEU B 17 6.308 -10.507 -10.418 1.00 0.00 H new ATOM 583 N VAL B 18 1.666 -11.276 -8.371 1.00 0.00 N ATOM 584 CA VAL B 18 1.353 -11.639 -6.974 1.00 0.00 C ATOM 585 C VAL B 18 0.004 -12.364 -6.852 1.00 0.00 C ATOM 586 O VAL B 18 -0.057 -13.432 -6.242 1.00 0.00 O ATOM 587 CB VAL B 18 1.415 -10.391 -6.072 1.00 0.00 C ATOM 588 CG1 VAL B 18 0.850 -10.617 -4.664 1.00 0.00 C ATOM 589 CG2 VAL B 18 2.866 -9.944 -5.901 1.00 0.00 C ATOM 0 H VAL B 18 1.481 -10.295 -8.580 1.00 0.00 H new ATOM 0 HA VAL B 18 2.110 -12.345 -6.634 1.00 0.00 H new ATOM 0 HB VAL B 18 0.804 -9.641 -6.574 1.00 0.00 H new ATOM 0 HG11 VAL B 18 0.928 -9.695 -4.088 1.00 0.00 H new ATOM 0 HG12 VAL B 18 -0.197 -10.913 -4.735 1.00 0.00 H new ATOM 0 HG13 VAL B 18 1.417 -11.404 -4.167 1.00 0.00 H new ATOM 0 HG21 VAL B 18 2.902 -9.061 -5.262 1.00 0.00 H new ATOM 0 HG22 VAL B 18 3.443 -10.747 -5.443 1.00 0.00 H new ATOM 0 HG23 VAL B 18 3.290 -9.704 -6.876 1.00 0.00 H new ATOM 599 N CYS B 19 -1.073 -11.826 -7.432 1.00 0.00 N ATOM 600 CA CYS B 19 -2.426 -12.365 -7.235 1.00 0.00 C ATOM 601 C CYS B 19 -2.739 -13.579 -8.125 1.00 0.00 C ATOM 602 O CYS B 19 -3.518 -14.449 -7.723 1.00 0.00 O ATOM 603 CB CYS B 19 -3.458 -11.251 -7.458 1.00 0.00 C ATOM 604 SG CYS B 19 -3.185 -9.732 -6.507 1.00 0.00 S ATOM 0 H CYS B 19 -1.035 -11.012 -8.046 1.00 0.00 H new ATOM 0 HA CYS B 19 -2.479 -12.727 -6.208 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -3.470 -10.998 -8.518 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -4.446 -11.640 -7.212 1.00 0.00 H new ATOM 609 N GLY B 20 -2.146 -13.669 -9.318 1.00 0.00 N ATOM 610 CA GLY B 20 -2.449 -14.701 -10.315 1.00 0.00 C ATOM 611 C GLY B 20 -3.865 -14.580 -10.898 1.00 0.00 C ATOM 612 O GLY B 20 -4.423 -13.486 -11.020 1.00 0.00 O ATOM 0 H GLY B 20 -1.427 -13.014 -9.625 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -1.723 -14.639 -11.125 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -2.334 -15.684 -9.858 1.00 0.00 H new ATOM 616 N GLU B 21 -4.476 -15.720 -11.229 1.00 0.00 N ATOM 617 CA GLU B 21 -5.825 -15.810 -11.827 1.00 0.00 C ATOM 618 C GLU B 21 -6.987 -15.392 -10.893 1.00 0.00 C ATOM 619 O GLU B 21 -8.146 -15.353 -11.314 1.00 0.00 O ATOM 620 CB GLU B 21 -6.033 -17.225 -12.407 1.00 0.00 C ATOM 621 CG GLU B 21 -6.084 -18.326 -11.337 1.00 0.00 C ATOM 622 CD GLU B 21 -6.300 -19.712 -11.967 1.00 0.00 C ATOM 623 OE1 GLU B 21 -5.308 -20.348 -12.399 1.00 0.00 O ATOM 624 OE2 GLU B 21 -7.462 -20.188 -12.027 1.00 0.00 O ATOM 0 H GLU B 21 -4.042 -16.632 -11.088 1.00 0.00 H new ATOM 0 HA GLU B 21 -5.859 -15.069 -12.626 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -6.961 -17.242 -12.978 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -5.225 -17.445 -13.105 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -5.155 -18.325 -10.767 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -6.890 -18.115 -10.634 1.00 0.00 H new ATOM 631 N ARG B 22 -6.686 -15.049 -9.630 1.00 0.00 N ATOM 632 CA ARG B 22 -7.650 -14.570 -8.622 1.00 0.00 C ATOM 633 C ARG B 22 -8.302 -13.232 -8.999 1.00 0.00 C ATOM 634 O ARG B 22 -9.456 -12.985 -8.640 1.00 0.00 O ATOM 635 CB ARG B 22 -6.937 -14.406 -7.273 1.00 0.00 C ATOM 636 CG ARG B 22 -6.419 -15.753 -6.765 1.00 0.00 C ATOM 637 CD ARG B 22 -5.701 -15.582 -5.430 1.00 0.00 C ATOM 638 NE ARG B 22 -5.153 -16.875 -4.998 1.00 0.00 N ATOM 639 CZ ARG B 22 -3.947 -17.359 -5.240 1.00 0.00 C ATOM 640 NH1 ARG B 22 -3.078 -16.734 -5.987 1.00 0.00 N ATOM 641 NH2 ARG B 22 -3.590 -18.506 -4.739 1.00 0.00 N ATOM 0 H ARG B 22 -5.733 -15.099 -9.269 1.00 0.00 H new ATOM 0 HA ARG B 22 -8.442 -15.316 -8.565 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -6.106 -13.708 -7.378 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -7.624 -13.977 -6.543 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -7.250 -16.449 -6.651 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -5.738 -16.187 -7.497 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -4.899 -14.850 -5.527 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -6.393 -15.199 -4.680 1.00 0.00 H new ATOM 0 HE ARG B 22 -5.775 -17.467 -4.448 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -3.320 -15.837 -6.409 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -2.157 -17.142 -6.149 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -4.241 -19.034 -4.158 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -2.659 -18.877 -4.927 1.00 0.00 H new ATOM 655 N GLY B 23 -7.565 -12.380 -9.716 1.00 0.00 N ATOM 656 CA GLY B 23 -7.921 -10.984 -9.987 1.00 0.00 C ATOM 657 C GLY B 23 -7.484 -10.015 -8.881 1.00 0.00 C ATOM 658 O GLY B 23 -7.062 -10.415 -7.792 1.00 0.00 O ATOM 0 H GLY B 23 -6.676 -12.651 -10.137 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -7.465 -10.677 -10.929 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -9.001 -10.911 -10.117 1.00 0.00 H new ATOM 662 N PHE B 24 -7.556 -8.718 -9.181 1.00 0.00 N ATOM 663 CA PHE B 24 -7.110 -7.612 -8.323 1.00 0.00 C ATOM 664 C PHE B 24 -7.765 -6.274 -8.714 1.00 0.00 C ATOM 665 O PHE B 24 -8.453 -6.180 -9.735 1.00 0.00 O ATOM 666 CB PHE B 24 -5.577 -7.502 -8.416 1.00 0.00 C ATOM 667 CG PHE B 24 -5.023 -7.201 -9.796 1.00 0.00 C ATOM 668 CD1 PHE B 24 -4.720 -8.259 -10.675 1.00 0.00 C ATOM 669 CD2 PHE B 24 -4.811 -5.868 -10.205 1.00 0.00 C ATOM 670 CE1 PHE B 24 -4.231 -7.986 -11.962 1.00 0.00 C ATOM 671 CE2 PHE B 24 -4.310 -5.596 -11.490 1.00 0.00 C ATOM 672 CZ PHE B 24 -4.022 -6.657 -12.366 1.00 0.00 C ATOM 0 H PHE B 24 -7.943 -8.392 -10.067 1.00 0.00 H new ATOM 0 HA PHE B 24 -7.414 -7.826 -7.298 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -5.245 -6.721 -7.733 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -5.142 -8.438 -8.066 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -4.864 -9.281 -10.358 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -5.034 -5.055 -9.530 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -4.016 -8.797 -12.641 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -4.147 -4.575 -11.803 1.00 0.00 H new ATOM 0 HZ PHE B 24 -3.638 -6.449 -13.354 1.00 0.00 H new ATOM 682 N PHE B 25 -7.519 -5.231 -7.920 1.00 0.00 N ATOM 683 CA PHE B 25 -7.873 -3.837 -8.225 1.00 0.00 C ATOM 684 C PHE B 25 -6.653 -2.903 -8.120 1.00 0.00 C ATOM 685 O PHE B 25 -5.654 -3.239 -7.480 1.00 0.00 O ATOM 686 CB PHE B 25 -9.052 -3.382 -7.348 1.00 0.00 C ATOM 687 CG PHE B 25 -8.787 -3.320 -5.851 1.00 0.00 C ATOM 688 CD1 PHE B 25 -8.930 -4.477 -5.061 1.00 0.00 C ATOM 689 CD2 PHE B 25 -8.434 -2.103 -5.238 1.00 0.00 C ATOM 690 CE1 PHE B 25 -8.700 -4.424 -3.674 1.00 0.00 C ATOM 691 CE2 PHE B 25 -8.217 -2.049 -3.848 1.00 0.00 C ATOM 692 CZ PHE B 25 -8.342 -3.210 -3.067 1.00 0.00 C ATOM 0 H PHE B 25 -7.054 -5.332 -7.018 1.00 0.00 H new ATOM 0 HA PHE B 25 -8.200 -3.781 -9.263 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -9.367 -2.393 -7.682 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -9.889 -4.058 -7.521 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -9.218 -5.410 -5.522 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -8.329 -1.209 -5.835 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -8.799 -5.318 -3.076 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -7.954 -1.112 -3.381 1.00 0.00 H new ATOM 0 HZ PHE B 25 -8.163 -3.169 -2.003 1.00 0.00 H new ATOM 702 N TYR B 26 -6.715 -1.736 -8.769 1.00 0.00 N ATOM 703 CA TYR B 26 -5.630 -0.752 -8.833 1.00 0.00 C ATOM 704 C TYR B 26 -6.156 0.677 -8.628 1.00 0.00 C ATOM 705 O TYR B 26 -7.094 1.110 -9.299 1.00 0.00 O ATOM 706 CB TYR B 26 -4.922 -0.906 -10.190 1.00 0.00 C ATOM 707 CG TYR B 26 -3.920 0.186 -10.523 1.00 0.00 C ATOM 708 CD1 TYR B 26 -2.856 0.461 -9.643 1.00 0.00 C ATOM 709 CD2 TYR B 26 -4.062 0.933 -11.707 1.00 0.00 C ATOM 710 CE1 TYR B 26 -1.929 1.476 -9.950 1.00 0.00 C ATOM 711 CE2 TYR B 26 -3.123 1.936 -12.029 1.00 0.00 C ATOM 712 CZ TYR B 26 -2.054 2.208 -11.149 1.00 0.00 C ATOM 713 OH TYR B 26 -1.145 3.177 -11.445 1.00 0.00 O ATOM 0 H TYR B 26 -7.547 -1.441 -9.280 1.00 0.00 H new ATOM 0 HA TYR B 26 -4.919 -0.934 -8.027 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -4.407 -1.867 -10.207 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -5.678 -0.936 -10.975 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -2.750 -0.107 -8.731 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -4.891 0.738 -12.371 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -1.122 1.694 -9.267 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -3.222 2.495 -12.948 1.00 0.00 H new ATOM 0 HH TYR B 26 -1.372 3.586 -12.306 1.00 0.00 H new