USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=12 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: B 3 ASN : amide:sc= 0.782 K(o=1.7,f=-1.9!) USER MOD Set 1.2: B 4 GLN : amide:sc= 0.889 K(o=1.7,f=-0.036) USER MOD Single : A 1 GLY N :NH3+ -155:sc= 0.717 (180deg=0.15) USER MOD Single : A 5 GLN : amide:sc= -0.0406 X(o=-0.041,f=-0.041) 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= 0.654 K(o=0.65,f=-4.8!) USER MOD Single : A 18 ASN : amide:sc= 0.648 K(o=0.65,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0.232 X(o=0.23,f=0.024) USER MOD Single : B 1 PHE N :NH3+ -112:sc= 0.0621 (180deg=0) USER MOD Single : B 5 HIS : no HE2:sc= 0.0903 K(o=0.09,f=-1) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HE2:sc= 0.0938 K(o=0.094,f=-0.51) 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 -4.479 5.011 -1.885 1.00 0.00 N ATOM 2 CA GLY A 1 -4.404 3.807 -2.740 1.00 0.00 C ATOM 3 C GLY A 1 -3.006 3.202 -2.751 1.00 0.00 C ATOM 4 O GLY A 1 -2.203 3.464 -1.853 1.00 0.00 O ATOM 0 H1 GLY A 1 -5.458 5.145 -1.560 1.00 0.00 H new ATOM 0 H2 GLY A 1 -3.854 4.892 -1.062 1.00 0.00 H new ATOM 0 H3 GLY A 1 -4.178 5.844 -2.431 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.118 3.064 -2.384 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -4.695 4.066 -3.758 1.00 0.00 H new ATOM 10 N ILE A 2 -2.716 2.364 -3.752 1.00 0.00 N ATOM 11 CA ILE A 2 -1.445 1.623 -3.857 1.00 0.00 C ATOM 12 C ILE A 2 -0.314 2.415 -4.527 1.00 0.00 C ATOM 13 O ILE A 2 0.858 2.233 -4.190 1.00 0.00 O ATOM 14 CB ILE A 2 -1.707 0.284 -4.571 1.00 0.00 C ATOM 15 CG1 ILE A 2 -0.618 -0.734 -4.183 1.00 0.00 C ATOM 16 CG2 ILE A 2 -1.870 0.423 -6.097 1.00 0.00 C ATOM 17 CD1 ILE A 2 -0.850 -2.116 -4.788 1.00 0.00 C ATOM 0 H ILE A 2 -3.359 2.176 -4.521 1.00 0.00 H new ATOM 0 HA ILE A 2 -1.085 1.441 -2.844 1.00 0.00 H new ATOM 0 HB ILE A 2 -2.672 -0.090 -4.227 1.00 0.00 H new ATOM 0 HG12 ILE A 2 0.353 -0.360 -4.507 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -0.580 -0.821 -3.097 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -2.052 -0.559 -6.534 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -2.713 1.079 -6.315 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -0.961 0.847 -6.523 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -0.050 -2.788 -4.478 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -1.807 -2.508 -4.443 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -0.859 -2.040 -5.875 1.00 0.00 H new ATOM 29 N VAL A 3 -0.635 3.306 -5.470 1.00 0.00 N ATOM 30 CA VAL A 3 0.369 4.019 -6.279 1.00 0.00 C ATOM 31 C VAL A 3 1.203 4.975 -5.417 1.00 0.00 C ATOM 32 O VAL A 3 2.419 5.059 -5.579 1.00 0.00 O ATOM 33 CB VAL A 3 -0.303 4.690 -7.498 1.00 0.00 C ATOM 34 CG1 VAL A 3 -1.254 5.840 -7.143 1.00 0.00 C ATOM 35 CG2 VAL A 3 0.726 5.199 -8.509 1.00 0.00 C ATOM 0 H VAL A 3 -1.597 3.556 -5.697 1.00 0.00 H new ATOM 0 HA VAL A 3 1.085 3.302 -6.682 1.00 0.00 H new ATOM 0 HB VAL A 3 -0.902 3.894 -7.940 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.682 6.254 -8.056 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.054 5.466 -6.504 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -0.703 6.618 -6.616 1.00 0.00 H new ATOM 0 HG21 VAL A 3 0.211 5.663 -9.350 1.00 0.00 H new ATOM 0 HG22 VAL A 3 1.374 5.933 -8.030 1.00 0.00 H new ATOM 0 HG23 VAL A 3 1.327 4.364 -8.868 1.00 0.00 H new ATOM 45 N GLU A 4 0.601 5.568 -4.381 1.00 0.00 N ATOM 46 CA GLU A 4 1.284 6.416 -3.396 1.00 0.00 C ATOM 47 C GLU A 4 2.288 5.654 -2.497 1.00 0.00 C ATOM 48 O GLU A 4 3.021 6.279 -1.728 1.00 0.00 O ATOM 49 CB GLU A 4 0.264 7.157 -2.509 1.00 0.00 C ATOM 50 CG GLU A 4 -0.869 7.866 -3.269 1.00 0.00 C ATOM 51 CD GLU A 4 -2.156 7.024 -3.276 1.00 0.00 C ATOM 52 OE1 GLU A 4 -2.179 5.930 -3.885 1.00 0.00 O ATOM 53 OE2 GLU A 4 -3.157 7.424 -2.635 1.00 0.00 O ATOM 0 H GLU A 4 -0.398 5.470 -4.199 1.00 0.00 H new ATOM 0 HA GLU A 4 1.863 7.129 -3.983 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -0.177 6.442 -1.815 1.00 0.00 H new ATOM 0 HB3 GLU A 4 0.796 7.896 -1.910 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -1.068 8.833 -2.808 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -0.555 8.061 -4.294 1.00 0.00 H new ATOM 60 N GLN A 5 2.336 4.318 -2.589 1.00 0.00 N ATOM 61 CA GLN A 5 3.207 3.445 -1.791 1.00 0.00 C ATOM 62 C GLN A 5 4.157 2.577 -2.641 1.00 0.00 C ATOM 63 O GLN A 5 5.256 2.273 -2.186 1.00 0.00 O ATOM 64 CB GLN A 5 2.307 2.585 -0.882 1.00 0.00 C ATOM 65 CG GLN A 5 3.063 1.837 0.229 1.00 0.00 C ATOM 66 CD GLN A 5 3.698 2.781 1.250 1.00 0.00 C ATOM 67 OE1 GLN A 5 4.893 3.048 1.239 1.00 0.00 O ATOM 68 NE2 GLN A 5 2.933 3.331 2.169 1.00 0.00 N ATOM 0 H GLN A 5 1.750 3.798 -3.243 1.00 0.00 H new ATOM 0 HA GLN A 5 3.871 4.069 -1.193 1.00 0.00 H new ATOM 0 HB2 GLN A 5 1.553 3.226 -0.425 1.00 0.00 H new ATOM 0 HB3 GLN A 5 1.777 1.858 -1.498 1.00 0.00 H new ATOM 0 HG2 GLN A 5 2.375 1.164 0.741 1.00 0.00 H new ATOM 0 HG3 GLN A 5 3.840 1.218 -0.219 1.00 0.00 H new ATOM 0 HE21 GLN A 5 1.935 3.121 2.194 1.00 0.00 H new ATOM 0 HE22 GLN A 5 3.338 3.967 2.856 1.00 0.00 H new ATOM 77 N CYS A 6 3.775 2.211 -3.869 1.00 0.00 N ATOM 78 CA CYS A 6 4.575 1.361 -4.764 1.00 0.00 C ATOM 79 C CYS A 6 5.225 2.108 -5.946 1.00 0.00 C ATOM 80 O CYS A 6 6.205 1.611 -6.504 1.00 0.00 O ATOM 81 CB CYS A 6 3.676 0.232 -5.273 1.00 0.00 C ATOM 82 SG CYS A 6 3.135 -0.967 -4.026 1.00 0.00 S ATOM 0 H CYS A 6 2.887 2.501 -4.278 1.00 0.00 H new ATOM 0 HA CYS A 6 5.414 0.977 -4.184 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.792 0.675 -5.731 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.208 -0.304 -6.059 1.00 0.00 H new ATOM 87 N CYS A 7 4.720 3.293 -6.314 1.00 0.00 N ATOM 88 CA CYS A 7 5.316 4.176 -7.325 1.00 0.00 C ATOM 89 C CYS A 7 6.061 5.361 -6.676 1.00 0.00 C ATOM 90 O CYS A 7 7.194 5.660 -7.058 1.00 0.00 O ATOM 91 CB CYS A 7 4.215 4.647 -8.283 1.00 0.00 C ATOM 92 SG CYS A 7 4.726 5.804 -9.574 1.00 0.00 S ATOM 0 H CYS A 7 3.865 3.673 -5.907 1.00 0.00 H new ATOM 0 HA CYS A 7 6.065 3.622 -7.891 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.778 3.770 -8.761 1.00 0.00 H new ATOM 0 HB3 CYS A 7 3.426 5.116 -7.695 1.00 0.00 H new ATOM 97 N THR A 8 5.475 6.004 -5.655 1.00 0.00 N ATOM 98 CA THR A 8 6.108 7.124 -4.925 1.00 0.00 C ATOM 99 C THR A 8 7.177 6.636 -3.929 1.00 0.00 C ATOM 100 O THR A 8 8.147 7.346 -3.656 1.00 0.00 O ATOM 101 CB THR A 8 5.033 7.951 -4.196 1.00 0.00 C ATOM 102 OG1 THR A 8 4.010 8.307 -5.104 1.00 0.00 O ATOM 103 CG2 THR A 8 5.562 9.258 -3.608 1.00 0.00 C ATOM 0 H THR A 8 4.546 5.765 -5.308 1.00 0.00 H new ATOM 0 HA THR A 8 6.614 7.752 -5.658 1.00 0.00 H new ATOM 0 HB THR A 8 4.677 7.317 -3.384 1.00 0.00 H new ATOM 0 HG1 THR A 8 3.326 8.832 -4.637 1.00 0.00 H new ATOM 0 HG21 THR A 8 4.750 9.788 -3.110 1.00 0.00 H new ATOM 0 HG22 THR A 8 6.350 9.040 -2.887 1.00 0.00 H new ATOM 0 HG23 THR A 8 5.964 9.880 -4.407 1.00 0.00 H new ATOM 111 N SER A 9 7.022 5.404 -3.439 1.00 0.00 N ATOM 112 CA SER A 9 7.934 4.692 -2.526 1.00 0.00 C ATOM 113 C SER A 9 8.145 3.246 -3.004 1.00 0.00 C ATOM 114 O SER A 9 7.595 2.841 -4.031 1.00 0.00 O ATOM 115 CB SER A 9 7.364 4.722 -1.096 1.00 0.00 C ATOM 116 OG SER A 9 7.298 6.055 -0.611 1.00 0.00 O ATOM 0 H SER A 9 6.209 4.838 -3.681 1.00 0.00 H new ATOM 0 HA SER A 9 8.903 5.190 -2.524 1.00 0.00 H new ATOM 0 HB2 SER A 9 6.369 4.276 -1.086 1.00 0.00 H new ATOM 0 HB3 SER A 9 7.990 4.120 -0.437 1.00 0.00 H new ATOM 0 HG SER A 9 6.932 6.055 0.298 1.00 0.00 H new ATOM 122 N ILE A 10 8.953 2.459 -2.285 1.00 0.00 N ATOM 123 CA ILE A 10 9.132 1.014 -2.521 1.00 0.00 C ATOM 124 C ILE A 10 8.196 0.204 -1.604 1.00 0.00 C ATOM 125 O ILE A 10 8.009 0.559 -0.435 1.00 0.00 O ATOM 126 CB ILE A 10 10.611 0.595 -2.353 1.00 0.00 C ATOM 127 CG1 ILE A 10 11.604 1.488 -3.140 1.00 0.00 C ATOM 128 CG2 ILE A 10 10.789 -0.878 -2.755 1.00 0.00 C ATOM 129 CD1 ILE A 10 11.360 1.570 -4.652 1.00 0.00 C ATOM 0 H ILE A 10 9.513 2.810 -1.508 1.00 0.00 H new ATOM 0 HA ILE A 10 8.860 0.795 -3.554 1.00 0.00 H new ATOM 0 HB ILE A 10 10.851 0.729 -1.298 1.00 0.00 H new ATOM 0 HG12 ILE A 10 11.565 2.496 -2.728 1.00 0.00 H new ATOM 0 HG13 ILE A 10 12.614 1.114 -2.972 1.00 0.00 H new ATOM 0 HG21 ILE A 10 11.834 -1.165 -2.634 1.00 0.00 H new ATOM 0 HG22 ILE A 10 10.164 -1.506 -2.120 1.00 0.00 H new ATOM 0 HG23 ILE A 10 10.496 -1.009 -3.797 1.00 0.00 H new ATOM 0 HD11 ILE A 10 12.109 2.219 -5.107 1.00 0.00 H new ATOM 0 HD12 ILE A 10 11.432 0.573 -5.087 1.00 0.00 H new ATOM 0 HD13 ILE A 10 10.366 1.977 -4.839 1.00 0.00 H new ATOM 141 N CYS A 11 7.630 -0.892 -2.120 1.00 0.00 N ATOM 142 CA CYS A 11 6.665 -1.741 -1.413 1.00 0.00 C ATOM 143 C CYS A 11 6.954 -3.256 -1.547 1.00 0.00 C ATOM 144 O CYS A 11 7.728 -3.688 -2.406 1.00 0.00 O ATOM 145 CB CYS A 11 5.257 -1.377 -1.901 1.00 0.00 C ATOM 146 SG CYS A 11 4.836 -1.980 -3.555 1.00 0.00 S ATOM 0 H CYS A 11 7.835 -1.221 -3.063 1.00 0.00 H new ATOM 0 HA CYS A 11 6.753 -1.545 -0.344 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.530 -1.772 -1.191 1.00 0.00 H new ATOM 0 HB3 CYS A 11 5.155 -0.292 -1.890 1.00 0.00 H new ATOM 151 N SER A 12 6.325 -4.060 -0.683 1.00 0.00 N ATOM 152 CA SER A 12 6.456 -5.525 -0.589 1.00 0.00 C ATOM 153 C SER A 12 5.241 -6.270 -1.154 1.00 0.00 C ATOM 154 O SER A 12 4.126 -5.749 -1.168 1.00 0.00 O ATOM 155 CB SER A 12 6.707 -5.898 0.876 1.00 0.00 C ATOM 156 OG SER A 12 6.988 -7.279 1.005 1.00 0.00 O ATOM 0 H SER A 12 5.674 -3.689 0.009 1.00 0.00 H new ATOM 0 HA SER A 12 7.300 -5.836 -1.205 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.541 -5.315 1.266 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.833 -5.643 1.475 1.00 0.00 H new ATOM 0 HG SER A 12 7.147 -7.494 1.948 1.00 0.00 H new ATOM 162 N LEU A 13 5.433 -7.519 -1.592 1.00 0.00 N ATOM 163 CA LEU A 13 4.389 -8.376 -2.166 1.00 0.00 C ATOM 164 C LEU A 13 3.170 -8.594 -1.255 1.00 0.00 C ATOM 165 O LEU A 13 2.055 -8.747 -1.750 1.00 0.00 O ATOM 166 CB LEU A 13 5.022 -9.706 -2.624 1.00 0.00 C ATOM 167 CG LEU A 13 5.352 -10.774 -1.560 1.00 0.00 C ATOM 168 CD1 LEU A 13 5.929 -12.002 -2.271 1.00 0.00 C ATOM 169 CD2 LEU A 13 6.386 -10.333 -0.527 1.00 0.00 C ATOM 0 H LEU A 13 6.345 -7.975 -1.556 1.00 0.00 H new ATOM 0 HA LEU A 13 3.977 -7.849 -3.027 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.348 -10.160 -3.350 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.946 -9.468 -3.151 1.00 0.00 H new ATOM 0 HG LEU A 13 4.420 -10.973 -1.031 1.00 0.00 H new ATOM 0 HD11 LEU A 13 6.169 -12.769 -1.535 1.00 0.00 H new ATOM 0 HD12 LEU A 13 5.195 -12.392 -2.976 1.00 0.00 H new ATOM 0 HD13 LEU A 13 6.834 -11.719 -2.809 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.559 -11.142 0.183 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.321 -10.085 -1.030 1.00 0.00 H new ATOM 0 HD23 LEU A 13 6.017 -9.456 0.005 1.00 0.00 H new ATOM 181 N TYR A 14 3.344 -8.509 0.068 1.00 0.00 N ATOM 182 CA TYR A 14 2.229 -8.596 1.029 1.00 0.00 C ATOM 183 C TYR A 14 1.324 -7.354 0.989 1.00 0.00 C ATOM 184 O TYR A 14 0.116 -7.439 1.215 1.00 0.00 O ATOM 185 CB TYR A 14 2.797 -8.815 2.435 1.00 0.00 C ATOM 186 CG TYR A 14 3.738 -10.003 2.564 1.00 0.00 C ATOM 187 CD1 TYR A 14 3.299 -11.300 2.217 1.00 0.00 C ATOM 188 CD2 TYR A 14 5.061 -9.810 3.016 1.00 0.00 C ATOM 189 CE1 TYR A 14 4.186 -12.390 2.302 1.00 0.00 C ATOM 190 CE2 TYR A 14 5.945 -10.904 3.109 1.00 0.00 C ATOM 191 CZ TYR A 14 5.510 -12.197 2.750 1.00 0.00 C ATOM 192 OH TYR A 14 6.362 -13.259 2.822 1.00 0.00 O ATOM 0 H TYR A 14 4.256 -8.378 0.506 1.00 0.00 H new ATOM 0 HA TYR A 14 1.601 -9.441 0.749 1.00 0.00 H new ATOM 0 HB2 TYR A 14 3.328 -7.914 2.742 1.00 0.00 H new ATOM 0 HB3 TYR A 14 1.968 -8.949 3.130 1.00 0.00 H new ATOM 0 HD1 TYR A 14 2.283 -11.456 1.886 1.00 0.00 H new ATOM 0 HD2 TYR A 14 5.397 -8.821 3.291 1.00 0.00 H new ATOM 0 HE1 TYR A 14 3.852 -13.378 2.023 1.00 0.00 H new ATOM 0 HE2 TYR A 14 6.957 -10.752 3.456 1.00 0.00 H new ATOM 0 HH TYR A 14 7.235 -12.956 3.148 1.00 0.00 H new ATOM 202 N GLN A 15 1.892 -6.199 0.628 1.00 0.00 N ATOM 203 CA GLN A 15 1.166 -4.951 0.386 1.00 0.00 C ATOM 204 C GLN A 15 0.424 -4.984 -0.960 1.00 0.00 C ATOM 205 O GLN A 15 -0.598 -4.318 -1.102 1.00 0.00 O ATOM 206 CB GLN A 15 2.116 -3.744 0.460 1.00 0.00 C ATOM 207 CG GLN A 15 2.979 -3.733 1.733 1.00 0.00 C ATOM 208 CD GLN A 15 3.858 -2.493 1.810 1.00 0.00 C ATOM 209 OE1 GLN A 15 4.990 -2.485 1.349 1.00 0.00 O ATOM 210 NE2 GLN A 15 3.391 -1.403 2.377 1.00 0.00 N ATOM 0 H GLN A 15 2.899 -6.105 0.493 1.00 0.00 H new ATOM 0 HA GLN A 15 0.418 -4.845 1.171 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.768 -3.748 -0.414 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.531 -2.825 0.417 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.333 -3.776 2.610 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.606 -4.625 1.755 1.00 0.00 H new ATOM 0 HE21 GLN A 15 2.448 -1.394 2.766 1.00 0.00 H new ATOM 0 HE22 GLN A 15 3.971 -0.566 2.428 1.00 0.00 H new ATOM 219 N LEU A 16 0.877 -5.802 -1.925 1.00 0.00 N ATOM 220 CA LEU A 16 0.134 -6.081 -3.161 1.00 0.00 C ATOM 221 C LEU A 16 -0.998 -7.102 -2.933 1.00 0.00 C ATOM 222 O LEU A 16 -2.074 -6.949 -3.504 1.00 0.00 O ATOM 223 CB LEU A 16 1.079 -6.571 -4.277 1.00 0.00 C ATOM 224 CG LEU A 16 2.313 -5.712 -4.613 1.00 0.00 C ATOM 225 CD1 LEU A 16 2.899 -6.165 -5.946 1.00 0.00 C ATOM 226 CD2 LEU A 16 2.046 -4.218 -4.730 1.00 0.00 C ATOM 0 H LEU A 16 1.772 -6.289 -1.868 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.322 -5.143 -3.477 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.430 -7.566 -4.003 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.491 -6.680 -5.188 1.00 0.00 H new ATOM 0 HG LEU A 16 2.992 -5.857 -3.773 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.772 -5.558 -6.185 1.00 0.00 H new ATOM 0 HD12 LEU A 16 3.193 -7.212 -5.877 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.151 -6.049 -6.730 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.975 -3.700 -4.968 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.318 -4.039 -5.521 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.654 -3.843 -3.784 1.00 0.00 H new ATOM 238 N GLU A 17 -0.807 -8.100 -2.054 1.00 0.00 N ATOM 239 CA GLU A 17 -1.859 -9.080 -1.718 1.00 0.00 C ATOM 240 C GLU A 17 -3.090 -8.464 -1.038 1.00 0.00 C ATOM 241 O GLU A 17 -4.183 -9.022 -1.122 1.00 0.00 O ATOM 242 CB GLU A 17 -1.325 -10.249 -0.871 1.00 0.00 C ATOM 243 CG GLU A 17 -0.592 -11.287 -1.728 1.00 0.00 C ATOM 244 CD GLU A 17 -0.505 -12.655 -1.029 1.00 0.00 C ATOM 245 OE1 GLU A 17 0.185 -12.779 0.012 1.00 0.00 O ATOM 246 OE2 GLU A 17 -1.135 -13.618 -1.537 1.00 0.00 O ATOM 0 H GLU A 17 0.072 -8.251 -1.559 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.184 -9.466 -2.684 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -0.648 -9.865 -0.108 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -2.154 -10.728 -0.350 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -1.108 -11.399 -2.681 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.413 -10.929 -1.950 1.00 0.00 H new ATOM 253 N ASN A 18 -2.954 -7.269 -0.452 1.00 0.00 N ATOM 254 CA ASN A 18 -4.084 -6.473 0.046 1.00 0.00 C ATOM 255 C ASN A 18 -5.045 -6.017 -1.081 1.00 0.00 C ATOM 256 O ASN A 18 -6.163 -5.581 -0.792 1.00 0.00 O ATOM 257 CB ASN A 18 -3.526 -5.284 0.853 1.00 0.00 C ATOM 258 CG ASN A 18 -3.253 -5.635 2.308 1.00 0.00 C ATOM 259 OD1 ASN A 18 -4.023 -5.299 3.199 1.00 0.00 O ATOM 260 ND2 ASN A 18 -2.179 -6.328 2.618 1.00 0.00 N ATOM 0 H ASN A 18 -2.048 -6.822 -0.308 1.00 0.00 H new ATOM 0 HA ASN A 18 -4.695 -7.100 0.695 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -2.603 -4.937 0.388 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -4.235 -4.457 0.810 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -1.997 -6.579 3.590 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -1.529 -6.615 1.887 1.00 0.00 H new ATOM 267 N TYR A 19 -4.640 -6.150 -2.351 1.00 0.00 N ATOM 268 CA TYR A 19 -5.414 -5.801 -3.548 1.00 0.00 C ATOM 269 C TYR A 19 -5.831 -7.021 -4.398 1.00 0.00 C ATOM 270 O TYR A 19 -6.470 -6.834 -5.434 1.00 0.00 O ATOM 271 CB TYR A 19 -4.640 -4.759 -4.375 1.00 0.00 C ATOM 272 CG TYR A 19 -4.380 -3.456 -3.639 1.00 0.00 C ATOM 273 CD1 TYR A 19 -3.348 -3.391 -2.688 1.00 0.00 C ATOM 274 CD2 TYR A 19 -5.177 -2.320 -3.884 1.00 0.00 C ATOM 275 CE1 TYR A 19 -3.139 -2.223 -1.939 1.00 0.00 C ATOM 276 CE2 TYR A 19 -4.973 -1.143 -3.136 1.00 0.00 C ATOM 277 CZ TYR A 19 -3.964 -1.095 -2.148 1.00 0.00 C ATOM 278 OH TYR A 19 -3.767 0.051 -1.437 1.00 0.00 O ATOM 0 H TYR A 19 -3.719 -6.522 -2.582 1.00 0.00 H new ATOM 0 HA TYR A 19 -6.355 -5.367 -3.211 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -3.686 -5.189 -4.680 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -5.199 -4.545 -5.286 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.710 -4.248 -2.532 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -5.943 -2.351 -4.644 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -2.349 -2.186 -1.204 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -5.590 -0.275 -3.319 1.00 0.00 H new ATOM 0 HH TYR A 19 -4.425 0.723 -1.711 1.00 0.00 H new ATOM 288 N CYS A 20 -5.518 -8.258 -3.980 1.00 0.00 N ATOM 289 CA CYS A 20 -6.057 -9.479 -4.603 1.00 0.00 C ATOM 290 C CYS A 20 -7.531 -9.717 -4.200 1.00 0.00 C ATOM 291 O CYS A 20 -8.008 -9.194 -3.187 1.00 0.00 O ATOM 292 CB CYS A 20 -5.196 -10.712 -4.261 1.00 0.00 C ATOM 293 SG CYS A 20 -3.426 -10.674 -4.651 1.00 0.00 S ATOM 0 H CYS A 20 -4.885 -8.440 -3.201 1.00 0.00 H new ATOM 0 HA CYS A 20 -6.023 -9.331 -5.682 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -5.295 -10.898 -3.191 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -5.629 -11.570 -4.775 1.00 0.00 H new ATOM 298 N ASN A 21 -8.251 -10.534 -4.981 1.00 0.00 N ATOM 299 CA ASN A 21 -9.638 -10.971 -4.736 1.00 0.00 C ATOM 300 C ASN A 21 -9.703 -12.494 -4.487 1.00 0.00 C ATOM 301 O ASN A 21 -9.909 -13.270 -5.452 1.00 0.00 O ATOM 302 CB ASN A 21 -10.528 -10.467 -5.901 1.00 0.00 C ATOM 303 CG ASN A 21 -12.012 -10.761 -5.714 1.00 0.00 C ATOM 304 OD1 ASN A 21 -12.826 -9.881 -5.473 1.00 0.00 O ATOM 305 ND2 ASN A 21 -12.405 -12.007 -5.829 1.00 0.00 N ATOM 306 OXT ASN A 21 -9.563 -12.904 -3.312 1.00 0.00 O ATOM 0 H ASN A 21 -7.868 -10.928 -5.840 1.00 0.00 H new ATOM 0 HA ASN A 21 -10.031 -10.530 -3.820 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -10.391 -9.391 -6.011 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -10.190 -10.928 -6.829 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -13.391 -12.243 -5.717 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -11.725 -12.740 -6.030 1.00 0.00 H new ATOM 314 N PHE B 1 10.271 -11.706 -7.183 1.00 0.00 N ATOM 315 CA PHE B 1 9.455 -10.485 -6.955 1.00 0.00 C ATOM 316 C PHE B 1 10.202 -9.223 -7.428 1.00 0.00 C ATOM 317 O PHE B 1 11.425 -9.253 -7.570 1.00 0.00 O ATOM 318 CB PHE B 1 9.017 -10.376 -5.477 1.00 0.00 C ATOM 319 CG PHE B 1 8.094 -9.209 -5.180 1.00 0.00 C ATOM 320 CD1 PHE B 1 6.862 -9.099 -5.853 1.00 0.00 C ATOM 321 CD2 PHE B 1 8.491 -8.200 -4.281 1.00 0.00 C ATOM 322 CE1 PHE B 1 6.044 -7.978 -5.640 1.00 0.00 C ATOM 323 CE2 PHE B 1 7.659 -7.090 -4.055 1.00 0.00 C ATOM 324 CZ PHE B 1 6.434 -6.977 -4.735 1.00 0.00 C ATOM 0 H1 PHE B 1 9.825 -12.289 -7.920 1.00 0.00 H new ATOM 0 H2 PHE B 1 11.227 -11.433 -7.489 1.00 0.00 H new ATOM 0 H3 PHE B 1 10.333 -12.252 -6.300 1.00 0.00 H new ATOM 0 HA PHE B 1 8.548 -10.567 -7.554 1.00 0.00 H new ATOM 0 HB2 PHE B 1 8.517 -11.301 -5.190 1.00 0.00 H new ATOM 0 HB3 PHE B 1 9.906 -10.288 -4.853 1.00 0.00 H new ATOM 0 HD1 PHE B 1 6.546 -9.877 -6.533 1.00 0.00 H new ATOM 0 HD2 PHE B 1 9.436 -8.279 -3.765 1.00 0.00 H new ATOM 0 HE1 PHE B 1 5.110 -7.885 -6.175 1.00 0.00 H new ATOM 0 HE2 PHE B 1 7.961 -6.323 -3.358 1.00 0.00 H new ATOM 0 HZ PHE B 1 5.795 -6.124 -4.562 1.00 0.00 H new ATOM 336 N VAL B 2 9.482 -8.120 -7.684 1.00 0.00 N ATOM 337 CA VAL B 2 10.042 -6.821 -8.123 1.00 0.00 C ATOM 338 C VAL B 2 9.700 -5.685 -7.159 1.00 0.00 C ATOM 339 O VAL B 2 8.590 -5.599 -6.641 1.00 0.00 O ATOM 340 CB VAL B 2 9.627 -6.441 -9.560 1.00 0.00 C ATOM 341 CG1 VAL B 2 10.327 -7.348 -10.575 1.00 0.00 C ATOM 342 CG2 VAL B 2 8.113 -6.487 -9.815 1.00 0.00 C ATOM 0 H VAL B 2 8.466 -8.101 -7.591 1.00 0.00 H new ATOM 0 HA VAL B 2 11.123 -6.960 -8.118 1.00 0.00 H new ATOM 0 HB VAL B 2 9.937 -5.403 -9.682 1.00 0.00 H new ATOM 0 HG11 VAL B 2 10.024 -7.067 -11.584 1.00 0.00 H new ATOM 0 HG12 VAL B 2 11.407 -7.238 -10.477 1.00 0.00 H new ATOM 0 HG13 VAL B 2 10.049 -8.385 -10.388 1.00 0.00 H new ATOM 0 HG21 VAL B 2 7.909 -6.206 -10.848 1.00 0.00 H new ATOM 0 HG22 VAL B 2 7.744 -7.497 -9.634 1.00 0.00 H new ATOM 0 HG23 VAL B 2 7.610 -5.791 -9.144 1.00 0.00 H new ATOM 352 N ASN B 3 10.672 -4.800 -6.928 1.00 0.00 N ATOM 353 CA ASN B 3 10.645 -3.773 -5.883 1.00 0.00 C ATOM 354 C ASN B 3 11.348 -2.469 -6.326 1.00 0.00 C ATOM 355 O ASN B 3 12.086 -1.848 -5.560 1.00 0.00 O ATOM 356 CB ASN B 3 11.237 -4.400 -4.602 1.00 0.00 C ATOM 357 CG ASN B 3 12.632 -4.986 -4.792 1.00 0.00 C ATOM 358 OD1 ASN B 3 13.387 -4.645 -5.695 1.00 0.00 O ATOM 359 ND2 ASN B 3 13.010 -5.932 -3.968 1.00 0.00 N ATOM 0 H ASN B 3 11.528 -4.777 -7.481 1.00 0.00 H new ATOM 0 HA ASN B 3 9.621 -3.458 -5.680 1.00 0.00 H new ATOM 0 HB2 ASN B 3 11.275 -3.640 -3.821 1.00 0.00 H new ATOM 0 HB3 ASN B 3 10.568 -5.185 -4.250 1.00 0.00 H new ATOM 0 HD21 ASN B 3 13.922 -6.374 -4.083 1.00 0.00 H new ATOM 0 HD22 ASN B 3 12.392 -6.226 -3.212 1.00 0.00 H new ATOM 366 N GLN B 4 11.158 -2.077 -7.590 1.00 0.00 N ATOM 367 CA GLN B 4 11.877 -0.984 -8.256 1.00 0.00 C ATOM 368 C GLN B 4 10.911 0.126 -8.720 1.00 0.00 C ATOM 369 O GLN B 4 10.752 0.359 -9.917 1.00 0.00 O ATOM 370 CB GLN B 4 12.725 -1.567 -9.403 1.00 0.00 C ATOM 371 CG GLN B 4 13.765 -2.611 -8.953 1.00 0.00 C ATOM 372 CD GLN B 4 14.842 -2.033 -8.034 1.00 0.00 C ATOM 373 OE1 GLN B 4 15.545 -1.089 -8.371 1.00 0.00 O ATOM 374 NE2 GLN B 4 15.018 -2.563 -6.841 1.00 0.00 N ATOM 0 H GLN B 4 10.475 -2.527 -8.200 1.00 0.00 H new ATOM 0 HA GLN B 4 12.553 -0.502 -7.549 1.00 0.00 H new ATOM 0 HB2 GLN B 4 12.060 -2.026 -10.135 1.00 0.00 H new ATOM 0 HB3 GLN B 4 13.241 -0.751 -9.909 1.00 0.00 H new ATOM 0 HG2 GLN B 4 13.254 -3.424 -8.437 1.00 0.00 H new ATOM 0 HG3 GLN B 4 14.241 -3.042 -9.833 1.00 0.00 H new ATOM 0 HE21 GLN B 4 14.442 -3.350 -6.543 1.00 0.00 H new ATOM 0 HE22 GLN B 4 15.730 -2.186 -6.216 1.00 0.00 H new ATOM 383 N HIS B 5 10.239 0.769 -7.753 1.00 0.00 N ATOM 384 CA HIS B 5 9.303 1.897 -7.932 1.00 0.00 C ATOM 385 C HIS B 5 8.326 1.707 -9.115 1.00 0.00 C ATOM 386 O HIS B 5 8.334 2.451 -10.101 1.00 0.00 O ATOM 387 CB HIS B 5 10.051 3.247 -7.898 1.00 0.00 C ATOM 388 CG HIS B 5 11.163 3.416 -8.908 1.00 0.00 C ATOM 389 ND1 HIS B 5 11.019 3.487 -10.272 1.00 0.00 N ATOM 390 CD2 HIS B 5 12.503 3.531 -8.642 1.00 0.00 C ATOM 391 CE1 HIS B 5 12.235 3.630 -10.821 1.00 0.00 C ATOM 392 NE2 HIS B 5 13.180 3.667 -9.863 1.00 0.00 N ATOM 0 H HIS B 5 10.337 0.505 -6.773 1.00 0.00 H new ATOM 0 HA HIS B 5 8.632 1.914 -7.074 1.00 0.00 H new ATOM 0 HB2 HIS B 5 9.325 4.046 -8.050 1.00 0.00 H new ATOM 0 HB3 HIS B 5 10.470 3.382 -6.901 1.00 0.00 H new ATOM 0 HD1 HIS B 5 10.137 3.439 -10.782 1.00 0.00 H new ATOM 0 HD2 HIS B 5 12.958 3.519 -7.663 1.00 0.00 H new ATOM 0 HE1 HIS B 5 12.428 3.705 -11.881 1.00 0.00 H new ATOM 400 N LEU B 6 7.509 0.652 -9.034 1.00 0.00 N ATOM 401 CA LEU B 6 6.598 0.218 -10.094 1.00 0.00 C ATOM 402 C LEU B 6 5.437 1.216 -10.266 1.00 0.00 C ATOM 403 O LEU B 6 4.689 1.476 -9.321 1.00 0.00 O ATOM 404 CB LEU B 6 6.063 -1.199 -9.790 1.00 0.00 C ATOM 405 CG LEU B 6 7.059 -2.368 -9.622 1.00 0.00 C ATOM 406 CD1 LEU B 6 8.181 -2.374 -10.662 1.00 0.00 C ATOM 407 CD2 LEU B 6 7.680 -2.432 -8.225 1.00 0.00 C ATOM 0 H LEU B 6 7.463 0.060 -8.204 1.00 0.00 H new ATOM 0 HA LEU B 6 7.152 0.187 -11.032 1.00 0.00 H new ATOM 0 HB2 LEU B 6 5.475 -1.137 -8.874 1.00 0.00 H new ATOM 0 HB3 LEU B 6 5.376 -1.468 -10.592 1.00 0.00 H new ATOM 0 HG LEU B 6 6.443 -3.254 -9.777 1.00 0.00 H new ATOM 0 HD11 LEU B 6 8.841 -3.223 -10.481 1.00 0.00 H new ATOM 0 HD12 LEU B 6 7.751 -2.455 -11.660 1.00 0.00 H new ATOM 0 HD13 LEU B 6 8.752 -1.448 -10.587 1.00 0.00 H new ATOM 0 HD21 LEU B 6 8.370 -3.274 -8.172 1.00 0.00 H new ATOM 0 HD22 LEU B 6 8.220 -1.507 -8.024 1.00 0.00 H new ATOM 0 HD23 LEU B 6 6.893 -2.560 -7.482 1.00 0.00 H new ATOM 419 N CYS B 7 5.258 1.736 -11.481 1.00 0.00 N ATOM 420 CA CYS B 7 4.239 2.732 -11.830 1.00 0.00 C ATOM 421 C CYS B 7 3.449 2.313 -13.080 1.00 0.00 C ATOM 422 O CYS B 7 4.025 1.761 -14.024 1.00 0.00 O ATOM 423 CB CYS B 7 4.937 4.079 -12.086 1.00 0.00 C ATOM 424 SG CYS B 7 5.990 4.744 -10.764 1.00 0.00 S ATOM 0 H CYS B 7 5.837 1.468 -12.277 1.00 0.00 H new ATOM 0 HA CYS B 7 3.533 2.817 -11.004 1.00 0.00 H new ATOM 0 HB2 CYS B 7 5.548 3.976 -12.983 1.00 0.00 H new ATOM 0 HB3 CYS B 7 4.168 4.819 -12.308 1.00 0.00 H new ATOM 429 N GLY B 8 2.143 2.601 -13.108 1.00 0.00 N ATOM 430 CA GLY B 8 1.272 2.349 -14.268 1.00 0.00 C ATOM 431 C GLY B 8 1.265 0.880 -14.695 1.00 0.00 C ATOM 432 O GLY B 8 1.002 -0.011 -13.884 1.00 0.00 O ATOM 0 H GLY B 8 1.653 3.021 -12.318 1.00 0.00 H new ATOM 0 HA2 GLY B 8 0.255 2.658 -14.027 1.00 0.00 H new ATOM 0 HA3 GLY B 8 1.602 2.965 -15.105 1.00 0.00 H new ATOM 436 N SER B 9 1.608 0.617 -15.958 1.00 0.00 N ATOM 437 CA SER B 9 1.740 -0.735 -16.533 1.00 0.00 C ATOM 438 C SER B 9 2.671 -1.650 -15.716 1.00 0.00 C ATOM 439 O SER B 9 2.408 -2.845 -15.584 1.00 0.00 O ATOM 440 CB SER B 9 2.291 -0.638 -17.964 1.00 0.00 C ATOM 441 OG SER B 9 1.484 0.225 -18.750 1.00 0.00 O ATOM 0 H SER B 9 1.808 1.355 -16.633 1.00 0.00 H new ATOM 0 HA SER B 9 0.743 -1.175 -16.520 1.00 0.00 H new ATOM 0 HB2 SER B 9 3.316 -0.267 -17.941 1.00 0.00 H new ATOM 0 HB3 SER B 9 2.321 -1.629 -18.416 1.00 0.00 H new ATOM 0 HG SER B 9 1.849 0.277 -19.658 1.00 0.00 H new ATOM 447 N HIS B 10 3.726 -1.098 -15.109 1.00 0.00 N ATOM 448 CA HIS B 10 4.678 -1.846 -14.277 1.00 0.00 C ATOM 449 C HIS B 10 4.091 -2.226 -12.909 1.00 0.00 C ATOM 450 O HIS B 10 4.456 -3.261 -12.347 1.00 0.00 O ATOM 451 CB HIS B 10 5.951 -1.009 -14.078 1.00 0.00 C ATOM 452 CG HIS B 10 6.498 -0.450 -15.362 1.00 0.00 C ATOM 453 ND1 HIS B 10 6.284 0.818 -15.849 1.00 0.00 N ATOM 454 CD2 HIS B 10 7.226 -1.132 -16.297 1.00 0.00 C ATOM 455 CE1 HIS B 10 6.868 0.903 -17.056 1.00 0.00 C ATOM 456 NE2 HIS B 10 7.461 -0.265 -17.374 1.00 0.00 N ATOM 0 H HIS B 10 3.947 -0.105 -15.182 1.00 0.00 H new ATOM 0 HA HIS B 10 4.910 -2.774 -14.799 1.00 0.00 H new ATOM 0 HB2 HIS B 10 5.735 -0.188 -13.394 1.00 0.00 H new ATOM 0 HB3 HIS B 10 6.714 -1.626 -13.604 1.00 0.00 H new ATOM 0 HD1 HIS B 10 5.772 1.563 -15.377 1.00 0.00 H new ATOM 0 HD2 HIS B 10 7.561 -2.156 -16.220 1.00 0.00 H new ATOM 0 HE1 HIS B 10 6.863 1.783 -17.683 1.00 0.00 H new ATOM 464 N LEU B 11 3.168 -1.413 -12.378 1.00 0.00 N ATOM 465 CA LEU B 11 2.477 -1.698 -11.120 1.00 0.00 C ATOM 466 C LEU B 11 1.496 -2.853 -11.320 1.00 0.00 C ATOM 467 O LEU B 11 1.555 -3.837 -10.586 1.00 0.00 O ATOM 468 CB LEU B 11 1.818 -0.402 -10.601 1.00 0.00 C ATOM 469 CG LEU B 11 1.187 -0.452 -9.196 1.00 0.00 C ATOM 470 CD1 LEU B 11 -0.075 -1.306 -9.136 1.00 0.00 C ATOM 471 CD2 LEU B 11 2.150 -0.943 -8.118 1.00 0.00 C ATOM 0 H LEU B 11 2.881 -0.536 -12.813 1.00 0.00 H new ATOM 0 HA LEU B 11 3.177 -2.025 -10.352 1.00 0.00 H new ATOM 0 HB2 LEU B 11 2.571 0.386 -10.606 1.00 0.00 H new ATOM 0 HB3 LEU B 11 1.044 -0.108 -11.310 1.00 0.00 H new ATOM 0 HG LEU B 11 0.927 0.587 -8.993 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -0.470 -1.300 -8.120 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -0.822 -0.900 -9.818 1.00 0.00 H new ATOM 0 HD13 LEU B 11 0.164 -2.329 -9.426 1.00 0.00 H new ATOM 0 HD21 LEU B 11 1.642 -0.954 -7.154 1.00 0.00 H new ATOM 0 HD22 LEU B 11 2.486 -1.951 -8.362 1.00 0.00 H new ATOM 0 HD23 LEU B 11 3.010 -0.276 -8.067 1.00 0.00 H new ATOM 483 N VAL B 12 0.647 -2.797 -12.352 1.00 0.00 N ATOM 484 CA VAL B 12 -0.299 -3.894 -12.628 1.00 0.00 C ATOM 485 C VAL B 12 0.386 -5.194 -13.056 1.00 0.00 C ATOM 486 O VAL B 12 -0.107 -6.272 -12.729 1.00 0.00 O ATOM 487 CB VAL B 12 -1.390 -3.509 -13.634 1.00 0.00 C ATOM 488 CG1 VAL B 12 -2.329 -2.460 -13.037 1.00 0.00 C ATOM 489 CG2 VAL B 12 -0.866 -2.991 -14.976 1.00 0.00 C ATOM 0 H VAL B 12 0.592 -2.016 -13.005 1.00 0.00 H new ATOM 0 HA VAL B 12 -0.783 -4.081 -11.669 1.00 0.00 H new ATOM 0 HB VAL B 12 -1.919 -4.440 -13.839 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -3.096 -2.201 -13.767 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -2.802 -2.863 -12.141 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -1.759 -1.568 -12.777 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -1.707 -2.743 -15.624 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -0.261 -2.100 -14.811 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -0.257 -3.761 -15.450 1.00 0.00 H new ATOM 499 N GLU B 13 1.555 -5.116 -13.698 1.00 0.00 N ATOM 500 CA GLU B 13 2.413 -6.281 -13.963 1.00 0.00 C ATOM 501 C GLU B 13 2.856 -6.954 -12.649 1.00 0.00 C ATOM 502 O GLU B 13 2.810 -8.179 -12.536 1.00 0.00 O ATOM 503 CB GLU B 13 3.637 -5.830 -14.789 1.00 0.00 C ATOM 504 CG GLU B 13 4.590 -6.966 -15.192 1.00 0.00 C ATOM 505 CD GLU B 13 3.999 -7.851 -16.309 1.00 0.00 C ATOM 506 OE1 GLU B 13 3.268 -8.825 -16.007 1.00 0.00 O ATOM 507 OE2 GLU B 13 4.270 -7.582 -17.505 1.00 0.00 O ATOM 0 H GLU B 13 1.938 -4.239 -14.052 1.00 0.00 H new ATOM 0 HA GLU B 13 1.846 -7.019 -14.530 1.00 0.00 H new ATOM 0 HB2 GLU B 13 3.286 -5.331 -15.692 1.00 0.00 H new ATOM 0 HB3 GLU B 13 4.195 -5.092 -14.213 1.00 0.00 H new ATOM 0 HG2 GLU B 13 5.536 -6.542 -15.528 1.00 0.00 H new ATOM 0 HG3 GLU B 13 4.809 -7.582 -14.320 1.00 0.00 H new ATOM 514 N ALA B 14 3.217 -6.170 -11.628 1.00 0.00 N ATOM 515 CA ALA B 14 3.598 -6.697 -10.318 1.00 0.00 C ATOM 516 C ALA B 14 2.384 -7.220 -9.533 1.00 0.00 C ATOM 517 O ALA B 14 2.468 -8.244 -8.855 1.00 0.00 O ATOM 518 CB ALA B 14 4.333 -5.602 -9.539 1.00 0.00 C ATOM 0 H ALA B 14 3.253 -5.152 -11.689 1.00 0.00 H new ATOM 0 HA ALA B 14 4.260 -7.551 -10.461 1.00 0.00 H new ATOM 0 HB1 ALA B 14 4.622 -5.984 -8.560 1.00 0.00 H new ATOM 0 HB2 ALA B 14 5.225 -5.300 -10.089 1.00 0.00 H new ATOM 0 HB3 ALA B 14 3.676 -4.741 -9.413 1.00 0.00 H new ATOM 524 N LEU B 15 1.236 -6.547 -9.669 1.00 0.00 N ATOM 525 CA LEU B 15 -0.024 -6.969 -9.062 1.00 0.00 C ATOM 526 C LEU B 15 -0.478 -8.327 -9.625 1.00 0.00 C ATOM 527 O LEU B 15 -0.788 -9.245 -8.864 1.00 0.00 O ATOM 528 CB LEU B 15 -1.085 -5.855 -9.259 1.00 0.00 C ATOM 529 CG LEU B 15 -1.938 -5.521 -8.024 1.00 0.00 C ATOM 530 CD1 LEU B 15 -2.437 -6.766 -7.307 1.00 0.00 C ATOM 531 CD2 LEU B 15 -1.147 -4.683 -7.026 1.00 0.00 C ATOM 0 H LEU B 15 1.158 -5.686 -10.210 1.00 0.00 H new ATOM 0 HA LEU B 15 0.114 -7.116 -7.991 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -0.576 -4.947 -9.583 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -1.752 -6.153 -10.069 1.00 0.00 H new ATOM 0 HG LEU B 15 -2.796 -4.961 -8.396 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -3.034 -6.474 -6.443 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -3.050 -7.357 -7.988 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -1.586 -7.361 -6.976 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -1.773 -4.460 -6.162 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -0.266 -5.237 -6.703 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -0.836 -3.751 -7.499 1.00 0.00 H new ATOM 543 N TYR B 16 -0.410 -8.504 -10.946 1.00 0.00 N ATOM 544 CA TYR B 16 -0.675 -9.775 -11.625 1.00 0.00 C ATOM 545 C TYR B 16 0.337 -10.871 -11.253 1.00 0.00 C ATOM 546 O TYR B 16 -0.055 -12.023 -11.071 1.00 0.00 O ATOM 547 CB TYR B 16 -0.683 -9.542 -13.143 1.00 0.00 C ATOM 548 CG TYR B 16 -0.907 -10.799 -13.963 1.00 0.00 C ATOM 549 CD1 TYR B 16 -2.095 -11.542 -13.808 1.00 0.00 C ATOM 550 CD2 TYR B 16 0.082 -11.236 -14.869 1.00 0.00 C ATOM 551 CE1 TYR B 16 -2.295 -12.719 -14.557 1.00 0.00 C ATOM 552 CE2 TYR B 16 -0.118 -12.413 -15.617 1.00 0.00 C ATOM 553 CZ TYR B 16 -1.305 -13.160 -15.459 1.00 0.00 C ATOM 554 OH TYR B 16 -1.486 -14.297 -16.187 1.00 0.00 O ATOM 0 H TYR B 16 -0.164 -7.751 -11.588 1.00 0.00 H new ATOM 0 HA TYR B 16 -1.650 -10.133 -11.294 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -1.463 -8.820 -13.385 1.00 0.00 H new ATOM 0 HB3 TYR B 16 0.267 -9.095 -13.436 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -2.853 -11.209 -13.114 1.00 0.00 H new ATOM 0 HD2 TYR B 16 0.993 -10.668 -14.989 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -3.208 -13.284 -14.440 1.00 0.00 H new ATOM 0 HE2 TYR B 16 0.639 -12.744 -16.313 1.00 0.00 H new ATOM 0 HH TYR B 16 -0.703 -14.448 -16.757 1.00 0.00 H new ATOM 564 N LEU B 17 1.618 -10.525 -11.074 1.00 0.00 N ATOM 565 CA LEU B 17 2.673 -11.474 -10.684 1.00 0.00 C ATOM 566 C LEU B 17 2.426 -12.073 -9.286 1.00 0.00 C ATOM 567 O LEU B 17 2.767 -13.232 -9.041 1.00 0.00 O ATOM 568 CB LEU B 17 4.035 -10.746 -10.773 1.00 0.00 C ATOM 569 CG LEU B 17 5.268 -11.596 -10.423 1.00 0.00 C ATOM 570 CD1 LEU B 17 5.459 -12.775 -11.378 1.00 0.00 C ATOM 571 CD2 LEU B 17 6.519 -10.721 -10.491 1.00 0.00 C ATOM 0 H LEU B 17 1.956 -9.571 -11.196 1.00 0.00 H new ATOM 0 HA LEU B 17 2.669 -12.323 -11.367 1.00 0.00 H new ATOM 0 HB2 LEU B 17 4.156 -10.363 -11.786 1.00 0.00 H new ATOM 0 HB3 LEU B 17 4.010 -9.884 -10.107 1.00 0.00 H new ATOM 0 HG LEU B 17 5.109 -11.992 -9.420 1.00 0.00 H new ATOM 0 HD11 LEU B 17 6.343 -13.341 -11.085 1.00 0.00 H new ATOM 0 HD12 LEU B 17 4.583 -13.423 -11.336 1.00 0.00 H new ATOM 0 HD13 LEU B 17 5.587 -12.403 -12.395 1.00 0.00 H new ATOM 0 HD21 LEU B 17 7.396 -11.320 -10.244 1.00 0.00 H new ATOM 0 HD22 LEU B 17 6.627 -10.318 -11.498 1.00 0.00 H new ATOM 0 HD23 LEU B 17 6.428 -9.900 -9.780 1.00 0.00 H new ATOM 583 N VAL B 18 1.799 -11.302 -8.393 1.00 0.00 N ATOM 584 CA VAL B 18 1.461 -11.717 -7.023 1.00 0.00 C ATOM 585 C VAL B 18 0.082 -12.378 -6.939 1.00 0.00 C ATOM 586 O VAL B 18 -0.059 -13.430 -6.311 1.00 0.00 O ATOM 587 CB VAL B 18 1.592 -10.508 -6.078 1.00 0.00 C ATOM 588 CG1 VAL B 18 1.034 -10.781 -4.679 1.00 0.00 C ATOM 589 CG2 VAL B 18 3.074 -10.143 -5.921 1.00 0.00 C ATOM 0 H VAL B 18 1.504 -10.349 -8.605 1.00 0.00 H new ATOM 0 HA VAL B 18 2.168 -12.484 -6.706 1.00 0.00 H new ATOM 0 HB VAL B 18 1.016 -9.699 -6.527 1.00 0.00 H new ATOM 0 HG11 VAL B 18 1.155 -9.892 -4.059 1.00 0.00 H new ATOM 0 HG12 VAL B 18 -0.024 -11.031 -4.752 1.00 0.00 H new ATOM 0 HG13 VAL B 18 1.574 -11.614 -4.228 1.00 0.00 H new ATOM 0 HG21 VAL B 18 3.169 -9.287 -5.252 1.00 0.00 H new ATOM 0 HG22 VAL B 18 3.616 -10.992 -5.503 1.00 0.00 H new ATOM 0 HG23 VAL B 18 3.492 -9.890 -6.896 1.00 0.00 H new ATOM 599 N CYS B 19 -0.946 -11.806 -7.571 1.00 0.00 N ATOM 600 CA CYS B 19 -2.314 -12.326 -7.466 1.00 0.00 C ATOM 601 C CYS B 19 -2.589 -13.517 -8.400 1.00 0.00 C ATOM 602 O CYS B 19 -3.393 -14.383 -8.051 1.00 0.00 O ATOM 603 CB CYS B 19 -3.325 -11.200 -7.694 1.00 0.00 C ATOM 604 SG CYS B 19 -3.234 -9.845 -6.496 1.00 0.00 S ATOM 0 H CYS B 19 -0.857 -10.980 -8.163 1.00 0.00 H new ATOM 0 HA CYS B 19 -2.428 -12.713 -6.453 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -3.175 -10.793 -8.694 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -4.330 -11.622 -7.669 1.00 0.00 H new ATOM 609 N GLY B 20 -1.930 -13.601 -9.561 1.00 0.00 N ATOM 610 CA GLY B 20 -2.205 -14.618 -10.579 1.00 0.00 C ATOM 611 C GLY B 20 -3.650 -14.542 -11.080 1.00 0.00 C ATOM 612 O GLY B 20 -4.112 -13.501 -11.550 1.00 0.00 O ATOM 0 H GLY B 20 -1.183 -12.957 -9.822 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -1.522 -14.487 -11.418 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -2.015 -15.608 -10.165 1.00 0.00 H new ATOM 616 N GLU B 21 -4.394 -15.640 -10.922 1.00 0.00 N ATOM 617 CA GLU B 21 -5.818 -15.741 -11.297 1.00 0.00 C ATOM 618 C GLU B 21 -6.784 -15.073 -10.292 1.00 0.00 C ATOM 619 O GLU B 21 -7.990 -15.022 -10.545 1.00 0.00 O ATOM 620 CB GLU B 21 -6.188 -17.220 -11.521 1.00 0.00 C ATOM 621 CG GLU B 21 -5.402 -17.861 -12.673 1.00 0.00 C ATOM 622 CD GLU B 21 -5.864 -19.314 -12.923 1.00 0.00 C ATOM 623 OE1 GLU B 21 -5.323 -20.251 -12.285 1.00 0.00 O ATOM 624 OE2 GLU B 21 -6.774 -19.530 -13.764 1.00 0.00 O ATOM 0 H GLU B 21 -4.022 -16.502 -10.523 1.00 0.00 H new ATOM 0 HA GLU B 21 -5.940 -15.180 -12.224 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -6.002 -17.779 -10.604 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -7.255 -17.295 -11.729 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -5.537 -17.272 -13.581 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -4.337 -17.850 -12.441 1.00 0.00 H new ATOM 631 N ARG B 22 -6.290 -14.532 -9.167 1.00 0.00 N ATOM 632 CA ARG B 22 -7.090 -13.926 -8.077 1.00 0.00 C ATOM 633 C ARG B 22 -7.619 -12.510 -8.381 1.00 0.00 C ATOM 634 O ARG B 22 -7.586 -11.641 -7.511 1.00 0.00 O ATOM 635 CB ARG B 22 -6.323 -13.996 -6.737 1.00 0.00 C ATOM 636 CG ARG B 22 -5.959 -15.425 -6.302 1.00 0.00 C ATOM 637 CD ARG B 22 -5.215 -15.431 -4.958 1.00 0.00 C ATOM 638 NE ARG B 22 -3.840 -14.901 -5.069 1.00 0.00 N ATOM 639 CZ ARG B 22 -3.059 -14.561 -4.053 1.00 0.00 C ATOM 640 NH1 ARG B 22 -3.451 -14.590 -2.812 1.00 0.00 N ATOM 641 NH2 ARG B 22 -1.827 -14.181 -4.204 1.00 0.00 N ATOM 0 H ARG B 22 -5.288 -14.501 -8.979 1.00 0.00 H new ATOM 0 HA ARG B 22 -7.993 -14.531 -7.991 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -5.409 -13.408 -6.822 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -6.929 -13.533 -5.958 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -6.866 -16.024 -6.220 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -5.337 -15.892 -7.066 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -5.773 -14.836 -4.235 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -5.178 -16.450 -4.572 1.00 0.00 H new ATOM 0 HE ARG B 22 -3.459 -14.787 -6.008 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -4.400 -14.885 -2.584 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -2.809 -14.318 -2.068 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -1.419 -14.134 -5.137 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -1.267 -13.930 -3.389 1.00 0.00 H new ATOM 655 N GLY B 23 -8.081 -12.260 -9.612 1.00 0.00 N ATOM 656 CA GLY B 23 -8.817 -11.067 -10.083 1.00 0.00 C ATOM 657 C GLY B 23 -8.064 -9.723 -10.036 1.00 0.00 C ATOM 658 O GLY B 23 -7.748 -9.144 -11.072 1.00 0.00 O ATOM 0 H GLY B 23 -7.943 -12.933 -10.366 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -9.130 -11.245 -11.112 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -9.724 -10.970 -9.486 1.00 0.00 H new ATOM 662 N PHE B 24 -7.807 -9.254 -8.813 1.00 0.00 N ATOM 663 CA PHE B 24 -7.136 -8.023 -8.370 1.00 0.00 C ATOM 664 C PHE B 24 -7.743 -6.669 -8.774 1.00 0.00 C ATOM 665 O PHE B 24 -8.531 -6.550 -9.716 1.00 0.00 O ATOM 666 CB PHE B 24 -5.611 -8.106 -8.555 1.00 0.00 C ATOM 667 CG PHE B 24 -5.037 -7.679 -9.901 1.00 0.00 C ATOM 668 CD1 PHE B 24 -4.805 -6.315 -10.182 1.00 0.00 C ATOM 669 CD2 PHE B 24 -4.660 -8.647 -10.849 1.00 0.00 C ATOM 670 CE1 PHE B 24 -4.227 -5.924 -11.401 1.00 0.00 C ATOM 671 CE2 PHE B 24 -4.086 -8.258 -12.073 1.00 0.00 C ATOM 672 CZ PHE B 24 -3.867 -6.897 -12.349 1.00 0.00 C ATOM 0 H PHE B 24 -8.102 -9.798 -8.002 1.00 0.00 H new ATOM 0 HA PHE B 24 -7.355 -8.006 -7.302 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -5.146 -7.494 -7.782 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -5.306 -9.136 -8.372 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -5.074 -5.565 -9.453 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -4.812 -9.695 -10.636 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -4.060 -4.878 -11.609 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -3.813 -9.006 -12.802 1.00 0.00 H new ATOM 0 HZ PHE B 24 -3.423 -6.600 -13.288 1.00 0.00 H new ATOM 682 N PHE B 25 -7.361 -5.633 -8.019 1.00 0.00 N ATOM 683 CA PHE B 25 -7.800 -4.241 -8.168 1.00 0.00 C ATOM 684 C PHE B 25 -6.612 -3.266 -8.255 1.00 0.00 C ATOM 685 O PHE B 25 -5.570 -3.482 -7.637 1.00 0.00 O ATOM 686 CB PHE B 25 -8.705 -3.867 -6.987 1.00 0.00 C ATOM 687 CG PHE B 25 -9.879 -4.802 -6.758 1.00 0.00 C ATOM 688 CD1 PHE B 25 -11.003 -4.744 -7.607 1.00 0.00 C ATOM 689 CD2 PHE B 25 -9.849 -5.730 -5.700 1.00 0.00 C ATOM 690 CE1 PHE B 25 -12.086 -5.615 -7.401 1.00 0.00 C ATOM 691 CE2 PHE B 25 -10.935 -6.599 -5.490 1.00 0.00 C ATOM 692 CZ PHE B 25 -12.050 -6.545 -6.347 1.00 0.00 C ATOM 0 H PHE B 25 -6.703 -5.749 -7.248 1.00 0.00 H new ATOM 0 HA PHE B 25 -8.353 -4.159 -9.104 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -8.101 -3.838 -6.080 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -9.088 -2.859 -7.147 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -11.032 -4.029 -8.416 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -8.990 -5.775 -5.048 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -12.946 -5.570 -8.052 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -10.913 -7.306 -4.673 1.00 0.00 H new ATOM 0 HZ PHE B 25 -12.880 -7.219 -6.195 1.00 0.00 H new ATOM 702 N TYR B 26 -6.786 -2.165 -8.992 1.00 0.00 N ATOM 703 CA TYR B 26 -5.857 -1.040 -9.097 1.00 0.00 C ATOM 704 C TYR B 26 -6.614 0.308 -9.123 1.00 0.00 C ATOM 705 O TYR B 26 -7.831 0.345 -9.322 1.00 0.00 O ATOM 706 CB TYR B 26 -4.999 -1.269 -10.353 1.00 0.00 C ATOM 707 CG TYR B 26 -4.014 -0.167 -10.655 1.00 0.00 C ATOM 708 CD1 TYR B 26 -3.067 0.211 -9.690 1.00 0.00 C ATOM 709 CD2 TYR B 26 -4.064 0.495 -11.893 1.00 0.00 C ATOM 710 CE1 TYR B 26 -2.163 1.257 -9.958 1.00 0.00 C ATOM 711 CE2 TYR B 26 -3.158 1.540 -12.172 1.00 0.00 C ATOM 712 CZ TYR B 26 -2.204 1.924 -11.202 1.00 0.00 C ATOM 713 OH TYR B 26 -1.322 2.928 -11.458 1.00 0.00 O ATOM 0 H TYR B 26 -7.622 -2.029 -9.560 1.00 0.00 H new ATOM 0 HA TYR B 26 -5.207 -0.987 -8.224 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -4.452 -2.205 -10.237 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -5.661 -1.391 -11.211 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -3.032 -0.302 -8.740 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -4.796 0.204 -12.632 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -1.438 1.549 -9.212 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -3.193 2.046 -13.126 1.00 0.00 H new ATOM 0 HH TYR B 26 -1.482 3.282 -12.358 1.00 0.00 H new