USER MOD reduce.3.24.130724 H: found=0, std=0, add=345, rem=0, adj=9 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 12 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 15 GLN : amide:sc= -0.0199 K(o=-0.02,f=-5.3!) USER MOD Single : A 1 GLY N :NH3+ 143:sc= 1.25 (180deg=0.345) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=-0.43) USER MOD Single : A 9 SER OG : rot 30:sc= 1.26 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -0.0386 K(o=-0.039,f=-1.3) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0.421 K(o=0.42,f=-3.1!) USER MOD Single : B 1 PHE N :NH3+ -137:sc= 0.38 (180deg=-0.706) USER MOD Single : B 3 ASN : amide:sc= 0.539 K(o=0.54,f=-2.9!) USER MOD Single : B 4 GLN : amide:sc=-0.00892 K(o=-0.0089,f=-0.85) USER MOD Single : B 5 HIS : no HD1:sc= -0.0937 X(o=-0.094,f=-0.19) USER MOD Single : B 9 SER OG : rot 180:sc= 0.0138 USER MOD Single : B 10 HIS : no HD1:sc= 0.138 K(o=0.14,f=-1.6) USER MOD Single : B 16 TYR OH : rot -28:sc= 0.81 USER MOD Single : B 26 TYR OH : rot 60:sc= -0.254 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -22.109 25.545 -14.297 1.00 0.00 N ATOM 2 CA GLY A 1 -21.983 24.849 -12.998 1.00 0.00 C ATOM 3 C GLY A 1 -22.290 23.373 -13.167 1.00 0.00 C ATOM 4 O GLY A 1 -22.962 23.036 -14.130 1.00 0.00 O ATOM 0 H1 GLY A 1 -22.515 26.490 -14.146 1.00 0.00 H new ATOM 0 H2 GLY A 1 -21.170 25.637 -14.734 1.00 0.00 H new ATOM 0 H3 GLY A 1 -22.731 24.997 -14.925 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -20.974 24.976 -12.605 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -22.666 25.290 -12.272 1.00 0.00 H new ATOM 10 N ILE A 2 -21.807 22.505 -12.270 1.00 0.00 N ATOM 11 CA ILE A 2 -21.887 21.034 -12.418 1.00 0.00 C ATOM 12 C ILE A 2 -23.322 20.517 -12.650 1.00 0.00 C ATOM 13 O ILE A 2 -23.588 19.894 -13.674 1.00 0.00 O ATOM 14 CB ILE A 2 -21.162 20.340 -11.233 1.00 0.00 C ATOM 15 CG1 ILE A 2 -21.060 18.810 -11.389 1.00 0.00 C ATOM 16 CG2 ILE A 2 -21.791 20.630 -9.853 1.00 0.00 C ATOM 17 CD1 ILE A 2 -20.227 18.368 -12.598 1.00 0.00 C ATOM 0 H ILE A 2 -21.344 22.800 -11.410 1.00 0.00 H new ATOM 0 HA ILE A 2 -21.361 20.762 -13.333 1.00 0.00 H new ATOM 0 HB ILE A 2 -20.166 20.781 -11.269 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -20.622 18.390 -10.484 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -22.064 18.395 -11.479 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -21.227 20.109 -9.079 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -21.767 21.703 -9.660 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -22.824 20.283 -9.844 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -20.200 17.279 -12.643 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -20.676 18.758 -13.511 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -19.212 18.752 -12.500 1.00 0.00 H new ATOM 29 N VAL A 3 -24.263 20.903 -11.781 1.00 0.00 N ATOM 30 CA VAL A 3 -25.661 20.427 -11.767 1.00 0.00 C ATOM 31 C VAL A 3 -26.415 20.600 -13.093 1.00 0.00 C ATOM 32 O VAL A 3 -27.341 19.844 -13.379 1.00 0.00 O ATOM 33 CB VAL A 3 -26.409 21.102 -10.594 1.00 0.00 C ATOM 34 CG1 VAL A 3 -26.587 22.616 -10.780 1.00 0.00 C ATOM 35 CG2 VAL A 3 -27.786 20.488 -10.347 1.00 0.00 C ATOM 0 H VAL A 3 -24.071 21.578 -11.041 1.00 0.00 H new ATOM 0 HA VAL A 3 -25.626 19.347 -11.625 1.00 0.00 H new ATOM 0 HB VAL A 3 -25.768 20.925 -9.731 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -27.119 23.028 -9.922 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -25.609 23.090 -10.862 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -27.160 22.806 -11.688 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -28.268 20.999 -9.513 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -28.399 20.597 -11.242 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -27.675 19.430 -10.109 1.00 0.00 H new ATOM 45 N GLU A 4 -25.994 21.541 -13.950 1.00 0.00 N ATOM 46 CA GLU A 4 -26.638 21.781 -15.246 1.00 0.00 C ATOM 47 C GLU A 4 -26.647 20.535 -16.152 1.00 0.00 C ATOM 48 O GLU A 4 -27.500 20.443 -17.027 1.00 0.00 O ATOM 49 CB GLU A 4 -26.002 23.003 -15.943 1.00 0.00 C ATOM 50 CG GLU A 4 -24.757 22.692 -16.797 1.00 0.00 C ATOM 51 CD GLU A 4 -23.999 23.951 -17.230 1.00 0.00 C ATOM 52 OE1 GLU A 4 -23.646 24.865 -16.483 1.00 0.00 O ATOM 53 OE2 GLU A 4 -23.675 23.988 -18.539 1.00 0.00 O ATOM 0 H GLU A 4 -25.200 22.154 -13.764 1.00 0.00 H new ATOM 0 HA GLU A 4 -27.687 22.005 -15.052 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -26.753 23.471 -16.580 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -25.729 23.734 -15.182 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -24.086 22.047 -16.230 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -25.061 22.135 -17.683 1.00 0.00 H new ATOM 61 N GLN A 5 -25.732 19.577 -15.940 1.00 0.00 N ATOM 62 CA GLN A 5 -25.735 18.303 -16.662 1.00 0.00 C ATOM 63 C GLN A 5 -26.961 17.451 -16.302 1.00 0.00 C ATOM 64 O GLN A 5 -27.728 17.082 -17.190 1.00 0.00 O ATOM 65 CB GLN A 5 -24.424 17.537 -16.405 1.00 0.00 C ATOM 66 CG GLN A 5 -23.189 18.307 -16.901 1.00 0.00 C ATOM 67 CD GLN A 5 -21.938 17.434 -16.919 1.00 0.00 C ATOM 68 OE1 GLN A 5 -21.130 17.439 -16.008 1.00 0.00 O ATOM 69 NE2 GLN A 5 -21.719 16.650 -17.954 1.00 0.00 N ATOM 0 H GLN A 5 -24.973 19.666 -15.265 1.00 0.00 H new ATOM 0 HA GLN A 5 -25.801 18.520 -17.728 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -24.323 17.343 -15.337 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -24.469 16.568 -16.902 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -23.379 18.688 -17.904 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -23.019 19.171 -16.258 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -22.383 16.630 -18.728 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -20.886 16.063 -17.982 1.00 0.00 H new ATOM 78 N CYS A 6 -27.192 17.162 -15.015 1.00 0.00 N ATOM 79 CA CYS A 6 -28.274 16.249 -14.622 1.00 0.00 C ATOM 80 C CYS A 6 -29.646 16.925 -14.465 1.00 0.00 C ATOM 81 O CYS A 6 -30.662 16.243 -14.366 1.00 0.00 O ATOM 82 CB CYS A 6 -27.855 15.358 -13.448 1.00 0.00 C ATOM 83 SG CYS A 6 -26.224 14.585 -13.664 1.00 0.00 S ATOM 0 H CYS A 6 -26.652 17.541 -14.237 1.00 0.00 H new ATOM 0 HA CYS A 6 -28.439 15.577 -15.464 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -27.847 15.954 -12.536 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -28.603 14.577 -13.311 1.00 0.00 H new ATOM 88 N CYS A 7 -29.702 18.255 -14.585 1.00 0.00 N ATOM 89 CA CYS A 7 -30.928 18.965 -14.964 1.00 0.00 C ATOM 90 C CYS A 7 -31.421 18.625 -16.391 1.00 0.00 C ATOM 91 O CYS A 7 -32.570 18.921 -16.705 1.00 0.00 O ATOM 92 CB CYS A 7 -30.687 20.474 -14.824 1.00 0.00 C ATOM 93 SG CYS A 7 -30.473 21.065 -13.121 1.00 0.00 S ATOM 0 H CYS A 7 -28.903 18.868 -14.423 1.00 0.00 H new ATOM 0 HA CYS A 7 -31.720 18.637 -14.291 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -29.799 20.739 -15.398 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -31.527 21.004 -15.273 1.00 0.00 H new ATOM 98 N ALA A 8 -30.587 18.002 -17.238 1.00 0.00 N ATOM 99 CA ALA A 8 -30.904 17.653 -18.628 1.00 0.00 C ATOM 100 C ALA A 8 -30.656 16.166 -18.985 1.00 0.00 C ATOM 101 O ALA A 8 -30.735 15.791 -20.154 1.00 0.00 O ATOM 102 CB ALA A 8 -30.112 18.606 -19.534 1.00 0.00 C ATOM 0 H ALA A 8 -29.646 17.720 -16.965 1.00 0.00 H new ATOM 0 HA ALA A 8 -31.976 17.775 -18.780 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -30.324 18.375 -20.578 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -30.404 19.635 -19.323 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -29.045 18.486 -19.345 1.00 0.00 H new ATOM 108 N SER A 9 -30.319 15.307 -18.012 1.00 0.00 N ATOM 109 CA SER A 9 -30.026 13.875 -18.216 1.00 0.00 C ATOM 110 C SER A 9 -29.980 13.076 -16.908 1.00 0.00 C ATOM 111 O SER A 9 -29.690 13.606 -15.839 1.00 0.00 O ATOM 112 CB SER A 9 -28.677 13.706 -18.930 1.00 0.00 C ATOM 113 OG SER A 9 -28.866 13.841 -20.321 1.00 0.00 O ATOM 0 H SER A 9 -30.240 15.593 -17.036 1.00 0.00 H new ATOM 0 HA SER A 9 -30.844 13.484 -18.822 1.00 0.00 H new ATOM 0 HB2 SER A 9 -27.968 14.453 -18.574 1.00 0.00 H new ATOM 0 HB3 SER A 9 -28.252 12.729 -18.702 1.00 0.00 H new ATOM 0 HG SER A 9 -29.616 14.448 -20.492 1.00 0.00 H new ATOM 119 N VAL A 10 -30.193 11.760 -16.996 1.00 0.00 N ATOM 120 CA VAL A 10 -30.086 10.801 -15.874 1.00 0.00 C ATOM 121 C VAL A 10 -28.627 10.432 -15.529 1.00 0.00 C ATOM 122 O VAL A 10 -28.301 9.271 -15.297 1.00 0.00 O ATOM 123 CB VAL A 10 -30.985 9.565 -16.110 1.00 0.00 C ATOM 124 CG1 VAL A 10 -32.466 9.968 -16.116 1.00 0.00 C ATOM 125 CG2 VAL A 10 -30.678 8.819 -17.419 1.00 0.00 C ATOM 0 H VAL A 10 -30.453 11.311 -17.874 1.00 0.00 H new ATOM 0 HA VAL A 10 -30.463 11.306 -14.985 1.00 0.00 H new ATOM 0 HB VAL A 10 -30.769 8.887 -15.284 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -33.083 9.085 -16.283 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -32.725 10.415 -15.156 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -32.643 10.691 -16.913 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -31.348 7.964 -17.516 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -30.823 9.492 -18.264 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -29.645 8.471 -17.406 1.00 0.00 H new ATOM 135 N CYS A 11 -27.726 11.418 -15.536 1.00 0.00 N ATOM 136 CA CYS A 11 -26.323 11.239 -15.157 1.00 0.00 C ATOM 137 C CYS A 11 -26.119 11.029 -13.641 1.00 0.00 C ATOM 138 O CYS A 11 -27.046 11.153 -12.842 1.00 0.00 O ATOM 139 CB CYS A 11 -25.484 12.383 -15.742 1.00 0.00 C ATOM 140 SG CYS A 11 -26.107 14.081 -15.641 1.00 0.00 S ATOM 0 H CYS A 11 -27.954 12.374 -15.808 1.00 0.00 H new ATOM 0 HA CYS A 11 -25.967 10.306 -15.593 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -24.512 12.361 -15.250 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -25.313 12.159 -16.795 1.00 0.00 H new ATOM 145 N SER A 12 -24.905 10.646 -13.237 1.00 0.00 N ATOM 146 CA SER A 12 -24.609 10.166 -11.883 1.00 0.00 C ATOM 147 C SER A 12 -24.705 11.257 -10.808 1.00 0.00 C ATOM 148 O SER A 12 -24.476 12.437 -11.066 1.00 0.00 O ATOM 149 CB SER A 12 -23.209 9.549 -11.842 1.00 0.00 C ATOM 150 OG SER A 12 -23.022 8.592 -12.866 1.00 0.00 O ATOM 0 H SER A 12 -24.089 10.660 -13.849 1.00 0.00 H new ATOM 0 HA SER A 12 -25.371 9.422 -11.653 1.00 0.00 H new ATOM 0 HB2 SER A 12 -22.462 10.337 -11.941 1.00 0.00 H new ATOM 0 HB3 SER A 12 -23.048 9.078 -10.872 1.00 0.00 H new ATOM 0 HG SER A 12 -22.116 8.223 -12.807 1.00 0.00 H new ATOM 156 N LEU A 13 -24.949 10.846 -9.558 1.00 0.00 N ATOM 157 CA LEU A 13 -25.189 11.745 -8.418 1.00 0.00 C ATOM 158 C LEU A 13 -24.086 12.796 -8.129 1.00 0.00 C ATOM 159 O LEU A 13 -24.385 13.851 -7.572 1.00 0.00 O ATOM 160 CB LEU A 13 -25.592 10.927 -7.168 1.00 0.00 C ATOM 161 CG LEU A 13 -24.876 9.588 -6.890 1.00 0.00 C ATOM 162 CD1 LEU A 13 -23.379 9.756 -6.646 1.00 0.00 C ATOM 163 CD2 LEU A 13 -25.487 8.907 -5.666 1.00 0.00 C ATOM 0 H LEU A 13 -24.986 9.859 -9.303 1.00 0.00 H new ATOM 0 HA LEU A 13 -26.027 12.375 -8.717 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -25.448 11.565 -6.296 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -26.660 10.721 -7.239 1.00 0.00 H new ATOM 0 HG LEU A 13 -25.010 8.979 -7.784 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -22.930 8.781 -6.456 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -22.915 10.205 -7.525 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -23.221 10.402 -5.783 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -24.973 7.964 -5.480 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -25.379 9.556 -4.797 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -26.545 8.715 -5.847 1.00 0.00 H new ATOM 175 N TYR A 14 -22.840 12.579 -8.566 1.00 0.00 N ATOM 176 CA TYR A 14 -21.764 13.586 -8.524 1.00 0.00 C ATOM 177 C TYR A 14 -21.886 14.660 -9.628 1.00 0.00 C ATOM 178 O TYR A 14 -21.569 15.827 -9.408 1.00 0.00 O ATOM 179 CB TYR A 14 -20.375 12.913 -8.573 1.00 0.00 C ATOM 180 CG TYR A 14 -20.325 11.407 -8.759 1.00 0.00 C ATOM 181 CD1 TYR A 14 -20.137 10.563 -7.648 1.00 0.00 C ATOM 182 CD2 TYR A 14 -20.438 10.858 -10.050 1.00 0.00 C ATOM 183 CE1 TYR A 14 -20.072 9.166 -7.822 1.00 0.00 C ATOM 184 CE2 TYR A 14 -20.364 9.463 -10.229 1.00 0.00 C ATOM 185 CZ TYR A 14 -20.190 8.617 -9.116 1.00 0.00 C ATOM 186 OH TYR A 14 -20.145 7.272 -9.299 1.00 0.00 O ATOM 0 H TYR A 14 -22.543 11.688 -8.965 1.00 0.00 H new ATOM 0 HA TYR A 14 -21.875 14.106 -7.573 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -19.810 13.370 -9.385 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -19.853 13.154 -7.647 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -20.042 10.987 -6.659 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -20.581 11.506 -10.902 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -19.933 8.519 -6.969 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -20.441 9.041 -11.220 1.00 0.00 H new ATOM 0 HH TYR A 14 -20.243 7.068 -10.253 1.00 0.00 H new ATOM 196 N GLN A 15 -22.384 14.305 -10.818 1.00 0.00 N ATOM 197 CA GLN A 15 -22.733 15.286 -11.858 1.00 0.00 C ATOM 198 C GLN A 15 -24.029 16.050 -11.525 1.00 0.00 C ATOM 199 O GLN A 15 -24.227 17.166 -12.001 1.00 0.00 O ATOM 200 CB GLN A 15 -22.812 14.601 -13.230 1.00 0.00 C ATOM 201 CG GLN A 15 -21.462 14.024 -13.703 1.00 0.00 C ATOM 202 CD GLN A 15 -21.444 12.501 -13.837 1.00 0.00 C ATOM 203 OE1 GLN A 15 -22.399 11.853 -14.228 1.00 0.00 O ATOM 204 NE2 GLN A 15 -20.342 11.850 -13.542 1.00 0.00 N ATOM 0 H GLN A 15 -22.556 13.337 -11.088 1.00 0.00 H new ATOM 0 HA GLN A 15 -21.940 16.033 -11.893 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -23.547 13.797 -13.185 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -23.170 15.320 -13.967 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -21.209 14.465 -14.667 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -20.685 14.325 -13.001 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -19.522 12.359 -13.212 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -20.306 10.836 -13.643 1.00 0.00 H new ATOM 213 N LEU A 16 -24.880 15.496 -10.653 1.00 0.00 N ATOM 214 CA LEU A 16 -25.948 16.232 -9.971 1.00 0.00 C ATOM 215 C LEU A 16 -25.354 17.202 -8.928 1.00 0.00 C ATOM 216 O LEU A 16 -25.481 18.413 -9.095 1.00 0.00 O ATOM 217 CB LEU A 16 -26.982 15.208 -9.452 1.00 0.00 C ATOM 218 CG LEU A 16 -28.208 15.677 -8.639 1.00 0.00 C ATOM 219 CD1 LEU A 16 -27.927 15.781 -7.139 1.00 0.00 C ATOM 220 CD2 LEU A 16 -28.813 16.991 -9.122 1.00 0.00 C ATOM 0 H LEU A 16 -24.844 14.509 -10.399 1.00 0.00 H new ATOM 0 HA LEU A 16 -26.495 16.892 -10.644 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -27.359 14.664 -10.318 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -26.442 14.490 -8.835 1.00 0.00 H new ATOM 0 HG LEU A 16 -28.940 14.888 -8.812 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -28.827 16.115 -6.623 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -27.630 14.805 -6.756 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -27.123 16.497 -6.968 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -29.669 17.249 -8.498 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -28.065 17.781 -9.057 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -29.138 16.883 -10.157 1.00 0.00 H new ATOM 232 N GLU A 17 -24.635 16.723 -7.901 1.00 0.00 N ATOM 233 CA GLU A 17 -23.961 17.589 -6.916 1.00 0.00 C ATOM 234 C GLU A 17 -22.645 17.016 -6.352 1.00 0.00 C ATOM 235 O GLU A 17 -22.611 16.463 -5.257 1.00 0.00 O ATOM 236 CB GLU A 17 -24.917 17.964 -5.756 1.00 0.00 C ATOM 237 CG GLU A 17 -25.885 19.126 -6.036 1.00 0.00 C ATOM 238 CD GLU A 17 -25.182 20.469 -6.253 1.00 0.00 C ATOM 239 OE1 GLU A 17 -23.968 20.668 -6.236 1.00 0.00 O ATOM 240 OE2 GLU A 17 -26.011 21.513 -6.447 1.00 0.00 O ATOM 0 H GLU A 17 -24.503 15.726 -7.729 1.00 0.00 H new ATOM 0 HA GLU A 17 -23.685 18.484 -7.474 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -25.503 17.083 -5.494 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -24.316 18.219 -4.883 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -26.479 18.889 -6.919 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -26.579 19.219 -5.201 1.00 0.00 H new ATOM 248 N ASN A 18 -21.524 17.291 -7.029 1.00 0.00 N ATOM 249 CA ASN A 18 -20.164 17.049 -6.515 1.00 0.00 C ATOM 250 C ASN A 18 -19.883 17.739 -5.164 1.00 0.00 C ATOM 251 O ASN A 18 -18.995 17.307 -4.438 1.00 0.00 O ATOM 252 CB ASN A 18 -19.133 17.544 -7.559 1.00 0.00 C ATOM 253 CG ASN A 18 -18.684 16.475 -8.540 1.00 0.00 C ATOM 254 OD1 ASN A 18 -18.529 15.317 -8.213 1.00 0.00 O ATOM 255 ND2 ASN A 18 -18.400 16.820 -9.775 1.00 0.00 N ATOM 0 H ASN A 18 -21.533 17.695 -7.966 1.00 0.00 H new ATOM 0 HA ASN A 18 -20.078 15.976 -6.345 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -19.566 18.375 -8.116 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -18.259 17.932 -7.036 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -18.058 16.121 -10.434 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -18.522 17.787 -10.075 1.00 0.00 H new ATOM 262 N TYR A 19 -20.593 18.828 -4.847 1.00 0.00 N ATOM 263 CA TYR A 19 -20.367 19.613 -3.629 1.00 0.00 C ATOM 264 C TYR A 19 -21.180 19.133 -2.415 1.00 0.00 C ATOM 265 O TYR A 19 -20.716 19.284 -1.290 1.00 0.00 O ATOM 266 CB TYR A 19 -20.687 21.086 -3.925 1.00 0.00 C ATOM 267 CG TYR A 19 -19.826 21.707 -5.013 1.00 0.00 C ATOM 268 CD1 TYR A 19 -18.534 22.169 -4.695 1.00 0.00 C ATOM 269 CD2 TYR A 19 -20.302 21.812 -6.336 1.00 0.00 C ATOM 270 CE1 TYR A 19 -17.717 22.744 -5.689 1.00 0.00 C ATOM 271 CE2 TYR A 19 -19.483 22.377 -7.335 1.00 0.00 C ATOM 272 CZ TYR A 19 -18.194 22.852 -7.013 1.00 0.00 C ATOM 273 OH TYR A 19 -17.424 23.409 -7.986 1.00 0.00 O ATOM 0 H TYR A 19 -21.345 19.191 -5.432 1.00 0.00 H new ATOM 0 HA TYR A 19 -19.320 19.482 -3.354 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -21.734 21.167 -4.216 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -20.566 21.663 -3.008 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -18.167 22.082 -3.683 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -21.293 21.460 -6.584 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -16.729 23.101 -5.438 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -19.844 22.446 -8.351 1.00 0.00 H new ATOM 0 HH TYR A 19 -17.913 23.399 -8.835 1.00 0.00 H new ATOM 283 N CYS A 20 -22.397 18.619 -2.638 1.00 0.00 N ATOM 284 CA CYS A 20 -23.421 18.417 -1.599 1.00 0.00 C ATOM 285 C CYS A 20 -24.489 17.378 -2.032 1.00 0.00 C ATOM 286 O CYS A 20 -25.697 17.644 -1.969 1.00 0.00 O ATOM 287 CB CYS A 20 -24.075 19.772 -1.248 1.00 0.00 C ATOM 288 SG CYS A 20 -23.089 21.057 -0.420 1.00 0.00 S ATOM 0 H CYS A 20 -22.706 18.325 -3.565 1.00 0.00 H new ATOM 0 HA CYS A 20 -22.933 18.013 -0.712 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -24.456 20.200 -2.175 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -24.937 19.564 -0.615 1.00 0.00 H new ATOM 293 N ASN A 21 -24.062 16.216 -2.547 1.00 0.00 N ATOM 294 CA ASN A 21 -24.929 15.032 -2.640 1.00 0.00 C ATOM 295 C ASN A 21 -25.044 14.322 -1.292 1.00 0.00 C ATOM 296 O ASN A 21 -24.038 14.218 -0.562 1.00 0.00 O ATOM 297 CB ASN A 21 -24.450 14.047 -3.727 1.00 0.00 C ATOM 298 CG ASN A 21 -25.370 12.835 -3.800 1.00 0.00 C ATOM 299 OD1 ASN A 21 -25.042 11.731 -3.386 1.00 0.00 O ATOM 300 ND2 ASN A 21 -26.580 13.020 -4.276 1.00 0.00 N ATOM 301 OXT ASN A 21 -26.124 13.764 -1.010 1.00 0.00 O ATOM 0 H ASN A 21 -23.119 16.071 -2.907 1.00 0.00 H new ATOM 0 HA ASN A 21 -25.918 15.389 -2.929 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -24.425 14.549 -4.694 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -23.432 13.724 -3.509 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -27.243 12.245 -4.300 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -26.857 13.939 -4.622 1.00 0.00 H new ATOM 309 N PHE B 1 -25.079 12.450 1.129 1.00 0.00 N ATOM 310 CA PHE B 1 -25.065 11.339 0.163 1.00 0.00 C ATOM 311 C PHE B 1 -26.504 10.945 -0.126 1.00 0.00 C ATOM 312 O PHE B 1 -27.299 10.927 0.810 1.00 0.00 O ATOM 313 CB PHE B 1 -24.214 10.165 0.655 1.00 0.00 C ATOM 314 CG PHE B 1 -24.182 8.980 -0.293 1.00 0.00 C ATOM 315 CD1 PHE B 1 -23.672 9.136 -1.597 1.00 0.00 C ATOM 316 CD2 PHE B 1 -24.666 7.723 0.121 1.00 0.00 C ATOM 317 CE1 PHE B 1 -23.649 8.043 -2.481 1.00 0.00 C ATOM 318 CE2 PHE B 1 -24.634 6.628 -0.761 1.00 0.00 C ATOM 319 CZ PHE B 1 -24.127 6.789 -2.063 1.00 0.00 C ATOM 0 H1 PHE B 1 -24.384 13.169 0.842 1.00 0.00 H new ATOM 0 H2 PHE B 1 -26.027 12.876 1.155 1.00 0.00 H new ATOM 0 H3 PHE B 1 -24.835 12.091 2.074 1.00 0.00 H new ATOM 0 HA PHE B 1 -24.592 11.659 -0.766 1.00 0.00 H new ATOM 0 HB2 PHE B 1 -23.194 10.513 0.818 1.00 0.00 H new ATOM 0 HB3 PHE B 1 -24.596 9.833 1.621 1.00 0.00 H new ATOM 0 HD1 PHE B 1 -23.298 10.097 -1.918 1.00 0.00 H new ATOM 0 HD2 PHE B 1 -25.062 7.600 1.118 1.00 0.00 H new ATOM 0 HE1 PHE B 1 -23.264 8.167 -3.482 1.00 0.00 H new ATOM 0 HE2 PHE B 1 -24.999 5.664 -0.439 1.00 0.00 H new ATOM 0 HZ PHE B 1 -24.105 5.949 -2.742 1.00 0.00 H new ATOM 331 N VAL B 2 -26.834 10.672 -1.395 1.00 0.00 N ATOM 332 CA VAL B 2 -28.197 10.431 -1.919 1.00 0.00 C ATOM 333 C VAL B 2 -29.216 11.555 -1.635 1.00 0.00 C ATOM 334 O VAL B 2 -30.416 11.304 -1.530 1.00 0.00 O ATOM 335 CB VAL B 2 -28.737 8.997 -1.677 1.00 0.00 C ATOM 336 CG1 VAL B 2 -27.810 7.950 -2.307 1.00 0.00 C ATOM 337 CG2 VAL B 2 -28.981 8.608 -0.215 1.00 0.00 C ATOM 0 H VAL B 2 -26.126 10.609 -2.126 1.00 0.00 H new ATOM 0 HA VAL B 2 -28.061 10.483 -2.999 1.00 0.00 H new ATOM 0 HB VAL B 2 -29.716 9.012 -2.155 1.00 0.00 H new ATOM 0 HG11 VAL B 2 -28.210 6.953 -2.124 1.00 0.00 H new ATOM 0 HG12 VAL B 2 -27.743 8.123 -3.381 1.00 0.00 H new ATOM 0 HG13 VAL B 2 -26.817 8.030 -1.864 1.00 0.00 H new ATOM 0 HG21 VAL B 2 -29.357 7.586 -0.168 1.00 0.00 H new ATOM 0 HG22 VAL B 2 -28.046 8.676 0.341 1.00 0.00 H new ATOM 0 HG23 VAL B 2 -29.714 9.285 0.224 1.00 0.00 H new ATOM 347 N ASN B 3 -28.756 12.812 -1.587 1.00 0.00 N ATOM 348 CA ASN B 3 -29.614 13.992 -1.737 1.00 0.00 C ATOM 349 C ASN B 3 -30.413 13.934 -3.060 1.00 0.00 C ATOM 350 O ASN B 3 -29.970 13.352 -4.054 1.00 0.00 O ATOM 351 CB ASN B 3 -28.727 15.244 -1.621 1.00 0.00 C ATOM 352 CG ASN B 3 -29.463 16.568 -1.660 1.00 0.00 C ATOM 353 OD1 ASN B 3 -30.655 16.662 -1.415 1.00 0.00 O ATOM 354 ND2 ASN B 3 -28.761 17.634 -1.963 1.00 0.00 N ATOM 0 H ASN B 3 -27.772 13.039 -1.442 1.00 0.00 H new ATOM 0 HA ASN B 3 -30.365 14.025 -0.948 1.00 0.00 H new ATOM 0 HB2 ASN B 3 -28.167 15.186 -0.688 1.00 0.00 H new ATOM 0 HB3 ASN B 3 -27.998 15.229 -2.432 1.00 0.00 H new ATOM 0 HD21 ASN B 3 -29.211 18.549 -1.995 1.00 0.00 H new ATOM 0 HD22 ASN B 3 -27.765 17.548 -2.167 1.00 0.00 H new ATOM 361 N GLN B 4 -31.618 14.503 -3.050 1.00 0.00 N ATOM 362 CA GLN B 4 -32.679 14.232 -4.019 1.00 0.00 C ATOM 363 C GLN B 4 -32.320 14.684 -5.449 1.00 0.00 C ATOM 364 O GLN B 4 -32.039 15.854 -5.681 1.00 0.00 O ATOM 365 CB GLN B 4 -33.970 14.879 -3.488 1.00 0.00 C ATOM 366 CG GLN B 4 -35.220 14.466 -4.278 1.00 0.00 C ATOM 367 CD GLN B 4 -36.525 14.940 -3.636 1.00 0.00 C ATOM 368 OE1 GLN B 4 -36.601 15.408 -2.515 1.00 0.00 O ATOM 369 NE2 GLN B 4 -37.631 14.843 -4.337 1.00 0.00 N ATOM 0 H GLN B 4 -31.891 15.187 -2.345 1.00 0.00 H new ATOM 0 HA GLN B 4 -32.822 13.156 -4.115 1.00 0.00 H new ATOM 0 HB2 GLN B 4 -34.102 14.606 -2.441 1.00 0.00 H new ATOM 0 HB3 GLN B 4 -33.867 15.964 -3.524 1.00 0.00 H new ATOM 0 HG2 GLN B 4 -35.153 14.869 -5.288 1.00 0.00 H new ATOM 0 HG3 GLN B 4 -35.241 13.380 -4.369 1.00 0.00 H new ATOM 0 HE21 GLN B 4 -37.605 14.456 -5.280 1.00 0.00 H new ATOM 0 HE22 GLN B 4 -38.516 15.155 -3.938 1.00 0.00 H new ATOM 378 N HIS B 5 -32.377 13.766 -6.421 1.00 0.00 N ATOM 379 CA HIS B 5 -31.797 13.969 -7.763 1.00 0.00 C ATOM 380 C HIS B 5 -32.449 15.068 -8.625 1.00 0.00 C ATOM 381 O HIS B 5 -31.840 15.543 -9.579 1.00 0.00 O ATOM 382 CB HIS B 5 -31.829 12.622 -8.508 1.00 0.00 C ATOM 383 CG HIS B 5 -31.058 12.627 -9.807 1.00 0.00 C ATOM 384 ND1 HIS B 5 -29.676 12.486 -9.915 1.00 0.00 N ATOM 385 CD2 HIS B 5 -31.579 12.871 -11.046 1.00 0.00 C ATOM 386 CE1 HIS B 5 -29.394 12.657 -11.216 1.00 0.00 C ATOM 387 NE2 HIS B 5 -30.515 12.894 -11.919 1.00 0.00 N ATOM 0 H HIS B 5 -32.827 12.858 -6.303 1.00 0.00 H new ATOM 0 HA HIS B 5 -30.782 14.332 -7.601 1.00 0.00 H new ATOM 0 HB2 HIS B 5 -31.422 11.848 -7.858 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -32.866 12.355 -8.712 1.00 0.00 H new ATOM 0 HD2 HIS B 5 -32.620 13.017 -11.292 1.00 0.00 H new ATOM 0 HE1 HIS B 5 -28.402 12.611 -11.640 1.00 0.00 H new ATOM 0 HE2 HIS B 5 -30.568 13.062 -12.924 1.00 0.00 H new ATOM 395 N LEU B 6 -33.704 15.451 -8.359 1.00 0.00 N ATOM 396 CA LEU B 6 -34.436 16.369 -9.243 1.00 0.00 C ATOM 397 C LEU B 6 -33.896 17.806 -9.173 1.00 0.00 C ATOM 398 O LEU B 6 -33.554 18.298 -8.108 1.00 0.00 O ATOM 399 CB LEU B 6 -35.960 16.246 -9.036 1.00 0.00 C ATOM 400 CG LEU B 6 -36.552 16.687 -7.678 1.00 0.00 C ATOM 401 CD1 LEU B 6 -36.795 18.194 -7.577 1.00 0.00 C ATOM 402 CD2 LEU B 6 -37.917 16.017 -7.499 1.00 0.00 C ATOM 0 H LEU B 6 -34.232 15.142 -7.543 1.00 0.00 H new ATOM 0 HA LEU B 6 -34.254 16.065 -10.274 1.00 0.00 H new ATOM 0 HB2 LEU B 6 -36.450 16.828 -9.817 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -36.234 15.203 -9.196 1.00 0.00 H new ATOM 0 HG LEU B 6 -35.824 16.401 -6.919 1.00 0.00 H new ATOM 0 HD11 LEU B 6 -37.211 18.431 -6.598 1.00 0.00 H new ATOM 0 HD12 LEU B 6 -35.852 18.724 -7.708 1.00 0.00 H new ATOM 0 HD13 LEU B 6 -37.496 18.502 -8.353 1.00 0.00 H new ATOM 0 HD21 LEU B 6 -38.348 16.319 -6.544 1.00 0.00 H new ATOM 0 HD22 LEU B 6 -38.580 16.321 -8.309 1.00 0.00 H new ATOM 0 HD23 LEU B 6 -37.796 14.934 -7.516 1.00 0.00 H new ATOM 414 N CYS B 7 -33.875 18.495 -10.317 1.00 0.00 N ATOM 415 CA CYS B 7 -33.368 19.869 -10.470 1.00 0.00 C ATOM 416 C CYS B 7 -34.281 20.966 -9.852 1.00 0.00 C ATOM 417 O CYS B 7 -33.920 22.139 -9.823 1.00 0.00 O ATOM 418 CB CYS B 7 -33.152 20.073 -11.983 1.00 0.00 C ATOM 419 SG CYS B 7 -32.351 21.606 -12.531 1.00 0.00 S ATOM 0 H CYS B 7 -34.221 18.103 -11.193 1.00 0.00 H new ATOM 0 HA CYS B 7 -32.441 19.981 -9.908 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -32.558 19.236 -12.351 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -34.125 20.012 -12.470 1.00 0.00 H new ATOM 424 N GLY B 8 -35.483 20.601 -9.386 1.00 0.00 N ATOM 425 CA GLY B 8 -36.512 21.515 -8.867 1.00 0.00 C ATOM 426 C GLY B 8 -36.455 21.803 -7.358 1.00 0.00 C ATOM 427 O GLY B 8 -35.491 21.485 -6.669 1.00 0.00 O ATOM 0 H GLY B 8 -35.777 19.625 -9.359 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -36.432 22.462 -9.401 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -37.492 21.099 -9.101 1.00 0.00 H new ATOM 431 N SER B 9 -37.528 22.398 -6.825 1.00 0.00 N ATOM 432 CA SER B 9 -37.572 23.051 -5.503 1.00 0.00 C ATOM 433 C SER B 9 -37.066 22.212 -4.319 1.00 0.00 C ATOM 434 O SER B 9 -36.498 22.771 -3.383 1.00 0.00 O ATOM 435 CB SER B 9 -39.015 23.489 -5.221 1.00 0.00 C ATOM 436 OG SER B 9 -39.540 24.206 -6.326 1.00 0.00 O ATOM 0 H SER B 9 -38.422 22.442 -7.315 1.00 0.00 H new ATOM 0 HA SER B 9 -36.879 23.889 -5.572 1.00 0.00 H new ATOM 0 HB2 SER B 9 -39.634 22.615 -5.020 1.00 0.00 H new ATOM 0 HB3 SER B 9 -39.044 24.113 -4.328 1.00 0.00 H new ATOM 0 HG SER B 9 -40.462 24.477 -6.132 1.00 0.00 H new ATOM 442 N HIS B 10 -37.230 20.886 -4.347 1.00 0.00 N ATOM 443 CA HIS B 10 -36.801 19.998 -3.262 1.00 0.00 C ATOM 444 C HIS B 10 -35.295 20.067 -2.995 1.00 0.00 C ATOM 445 O HIS B 10 -34.894 20.198 -1.839 1.00 0.00 O ATOM 446 CB HIS B 10 -37.203 18.549 -3.573 1.00 0.00 C ATOM 447 CG HIS B 10 -38.674 18.340 -3.840 1.00 0.00 C ATOM 448 ND1 HIS B 10 -39.377 18.823 -4.948 1.00 0.00 N ATOM 449 CD2 HIS B 10 -39.527 17.625 -3.053 1.00 0.00 C ATOM 450 CE1 HIS B 10 -40.639 18.396 -4.795 1.00 0.00 C ATOM 451 NE2 HIS B 10 -40.759 17.672 -3.668 1.00 0.00 N ATOM 0 H HIS B 10 -37.667 20.396 -5.128 1.00 0.00 H new ATOM 0 HA HIS B 10 -37.306 20.342 -2.359 1.00 0.00 H new ATOM 0 HB2 HIS B 10 -36.639 18.210 -4.442 1.00 0.00 H new ATOM 0 HB3 HIS B 10 -36.908 17.918 -2.735 1.00 0.00 H new ATOM 0 HD2 HIS B 10 -39.285 17.121 -2.129 1.00 0.00 H new ATOM 0 HE1 HIS B 10 -41.446 18.604 -5.481 1.00 0.00 H new ATOM 0 HE2 HIS B 10 -41.615 17.233 -3.327 1.00 0.00 H new ATOM 459 N LEU B 11 -34.453 20.004 -4.037 1.00 0.00 N ATOM 460 CA LEU B 11 -33.006 19.874 -3.829 1.00 0.00 C ATOM 461 C LEU B 11 -32.369 21.178 -3.332 1.00 0.00 C ATOM 462 O LEU B 11 -31.461 21.127 -2.509 1.00 0.00 O ATOM 463 CB LEU B 11 -32.324 19.152 -5.018 1.00 0.00 C ATOM 464 CG LEU B 11 -31.511 19.890 -6.106 1.00 0.00 C ATOM 465 CD1 LEU B 11 -32.272 20.992 -6.839 1.00 0.00 C ATOM 466 CD2 LEU B 11 -30.191 20.469 -5.600 1.00 0.00 C ATOM 0 H LEU B 11 -34.743 20.040 -5.014 1.00 0.00 H new ATOM 0 HA LEU B 11 -32.820 19.199 -2.993 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -31.654 18.409 -4.584 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -33.111 18.606 -5.539 1.00 0.00 H new ATOM 0 HG LEU B 11 -31.305 19.090 -6.818 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -31.620 21.452 -7.582 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -33.143 20.564 -7.335 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -32.596 21.748 -6.124 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -29.676 20.972 -6.419 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -30.390 21.185 -4.802 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -29.564 19.664 -5.217 1.00 0.00 H new ATOM 478 N VAL B 12 -32.888 22.352 -3.717 1.00 0.00 N ATOM 479 CA VAL B 12 -32.432 23.634 -3.145 1.00 0.00 C ATOM 480 C VAL B 12 -32.870 23.794 -1.690 1.00 0.00 C ATOM 481 O VAL B 12 -32.062 24.228 -0.873 1.00 0.00 O ATOM 482 CB VAL B 12 -32.836 24.864 -3.982 1.00 0.00 C ATOM 483 CG1 VAL B 12 -32.022 24.922 -5.279 1.00 0.00 C ATOM 484 CG2 VAL B 12 -34.325 24.941 -4.331 1.00 0.00 C ATOM 0 H VAL B 12 -33.622 22.444 -4.420 1.00 0.00 H new ATOM 0 HA VAL B 12 -31.343 23.591 -3.173 1.00 0.00 H new ATOM 0 HB VAL B 12 -32.620 25.719 -3.342 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -32.321 25.797 -5.857 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -30.961 24.990 -5.040 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -32.205 24.021 -5.864 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -34.515 25.838 -4.920 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -34.609 24.061 -4.908 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -34.912 24.979 -3.414 1.00 0.00 H new ATOM 494 N GLU B 13 -34.089 23.371 -1.333 1.00 0.00 N ATOM 495 CA GLU B 13 -34.541 23.345 0.064 1.00 0.00 C ATOM 496 C GLU B 13 -33.660 22.416 0.921 1.00 0.00 C ATOM 497 O GLU B 13 -33.284 22.769 2.038 1.00 0.00 O ATOM 498 CB GLU B 13 -36.025 22.932 0.093 1.00 0.00 C ATOM 499 CG GLU B 13 -36.637 22.806 1.500 1.00 0.00 C ATOM 500 CD GLU B 13 -36.768 24.131 2.246 1.00 0.00 C ATOM 501 OE1 GLU B 13 -36.470 25.235 1.815 1.00 0.00 O ATOM 502 OE2 GLU B 13 -37.300 24.027 3.478 1.00 0.00 O ATOM 0 H GLU B 13 -34.786 23.039 -2.000 1.00 0.00 H new ATOM 0 HA GLU B 13 -34.444 24.338 0.502 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -36.601 23.663 -0.474 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -36.131 21.976 -0.420 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -37.624 22.350 1.415 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -36.022 22.128 2.092 1.00 0.00 H new ATOM 510 N ALA B 14 -33.291 21.248 0.385 1.00 0.00 N ATOM 511 CA ALA B 14 -32.403 20.303 1.054 1.00 0.00 C ATOM 512 C ALA B 14 -30.959 20.828 1.189 1.00 0.00 C ATOM 513 O ALA B 14 -30.355 20.661 2.245 1.00 0.00 O ATOM 514 CB ALA B 14 -32.455 18.975 0.290 1.00 0.00 C ATOM 0 H ALA B 14 -33.605 20.933 -0.533 1.00 0.00 H new ATOM 0 HA ALA B 14 -32.749 20.160 2.078 1.00 0.00 H new ATOM 0 HB1 ALA B 14 -31.798 18.252 0.773 1.00 0.00 H new ATOM 0 HB2 ALA B 14 -33.476 18.594 0.291 1.00 0.00 H new ATOM 0 HB3 ALA B 14 -32.128 19.133 -0.738 1.00 0.00 H new ATOM 520 N LEU B 15 -30.407 21.496 0.166 1.00 0.00 N ATOM 521 CA LEU B 15 -29.003 21.948 0.124 1.00 0.00 C ATOM 522 C LEU B 15 -28.587 22.941 1.222 1.00 0.00 C ATOM 523 O LEU B 15 -27.384 23.099 1.445 1.00 0.00 O ATOM 524 CB LEU B 15 -28.682 22.547 -1.261 1.00 0.00 C ATOM 525 CG LEU B 15 -28.302 21.515 -2.338 1.00 0.00 C ATOM 526 CD1 LEU B 15 -28.031 22.226 -3.661 1.00 0.00 C ATOM 527 CD2 LEU B 15 -27.027 20.760 -1.986 1.00 0.00 C ATOM 0 H LEU B 15 -30.931 21.744 -0.673 1.00 0.00 H new ATOM 0 HA LEU B 15 -28.418 21.048 0.316 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -29.548 23.110 -1.607 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -27.862 23.257 -1.153 1.00 0.00 H new ATOM 0 HG LEU B 15 -29.137 20.818 -2.408 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -27.762 21.492 -4.420 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -28.926 22.763 -3.976 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -27.211 22.932 -3.533 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -26.799 20.043 -2.775 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -26.202 21.465 -1.887 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -27.166 20.230 -1.044 1.00 0.00 H new ATOM 539 N TYR B 16 -29.534 23.576 1.920 1.00 0.00 N ATOM 540 CA TYR B 16 -29.243 24.303 3.158 1.00 0.00 C ATOM 541 C TYR B 16 -28.769 23.351 4.272 1.00 0.00 C ATOM 542 O TYR B 16 -27.658 23.506 4.778 1.00 0.00 O ATOM 543 CB TYR B 16 -30.467 25.141 3.578 1.00 0.00 C ATOM 544 CG TYR B 16 -30.390 25.732 4.980 1.00 0.00 C ATOM 545 CD1 TYR B 16 -29.224 26.397 5.408 1.00 0.00 C ATOM 546 CD2 TYR B 16 -31.473 25.590 5.872 1.00 0.00 C ATOM 547 CE1 TYR B 16 -29.111 26.853 6.734 1.00 0.00 C ATOM 548 CE2 TYR B 16 -31.360 26.039 7.204 1.00 0.00 C ATOM 549 CZ TYR B 16 -30.163 26.642 7.645 1.00 0.00 C ATOM 550 OH TYR B 16 -30.007 27.007 8.945 1.00 0.00 O ATOM 0 H TYR B 16 -30.516 23.600 1.645 1.00 0.00 H new ATOM 0 HA TYR B 16 -28.417 24.991 2.976 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -30.595 25.954 2.863 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -31.357 24.516 3.512 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -28.412 26.558 4.714 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -32.393 25.136 5.534 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -28.216 27.366 7.053 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -32.189 25.921 7.886 1.00 0.00 H new ATOM 0 HH TYR B 16 -29.057 26.970 9.183 1.00 0.00 H new ATOM 560 N LEU B 17 -29.582 22.345 4.620 1.00 0.00 N ATOM 561 CA LEU B 17 -29.319 21.409 5.722 1.00 0.00 C ATOM 562 C LEU B 17 -28.361 20.267 5.339 1.00 0.00 C ATOM 563 O LEU B 17 -27.544 19.863 6.162 1.00 0.00 O ATOM 564 CB LEU B 17 -30.645 20.835 6.260 1.00 0.00 C ATOM 565 CG LEU B 17 -31.619 21.893 6.825 1.00 0.00 C ATOM 566 CD1 LEU B 17 -32.712 22.252 5.813 1.00 0.00 C ATOM 567 CD2 LEU B 17 -32.322 21.363 8.077 1.00 0.00 C ATOM 0 H LEU B 17 -30.458 22.155 4.134 1.00 0.00 H new ATOM 0 HA LEU B 17 -28.819 21.982 6.502 1.00 0.00 H new ATOM 0 HB2 LEU B 17 -31.144 20.293 5.457 1.00 0.00 H new ATOM 0 HB3 LEU B 17 -30.421 20.110 7.043 1.00 0.00 H new ATOM 0 HG LEU B 17 -31.020 22.774 7.055 1.00 0.00 H new ATOM 0 HD11 LEU B 17 -33.378 22.999 6.246 1.00 0.00 H new ATOM 0 HD12 LEU B 17 -32.254 22.655 4.910 1.00 0.00 H new ATOM 0 HD13 LEU B 17 -33.283 21.358 5.562 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -33.004 22.122 8.460 1.00 0.00 H new ATOM 0 HD22 LEU B 17 -32.885 20.464 7.825 1.00 0.00 H new ATOM 0 HD23 LEU B 17 -31.579 21.125 8.838 1.00 0.00 H new ATOM 579 N VAL B 18 -28.403 19.777 4.093 1.00 0.00 N ATOM 580 CA VAL B 18 -27.495 18.729 3.568 1.00 0.00 C ATOM 581 C VAL B 18 -26.024 19.165 3.607 1.00 0.00 C ATOM 582 O VAL B 18 -25.137 18.327 3.731 1.00 0.00 O ATOM 583 CB VAL B 18 -27.922 18.314 2.140 1.00 0.00 C ATOM 584 CG1 VAL B 18 -26.895 17.457 1.388 1.00 0.00 C ATOM 585 CG2 VAL B 18 -29.227 17.509 2.195 1.00 0.00 C ATOM 0 H VAL B 18 -29.080 20.100 3.402 1.00 0.00 H new ATOM 0 HA VAL B 18 -27.579 17.860 4.221 1.00 0.00 H new ATOM 0 HB VAL B 18 -28.031 19.254 1.599 1.00 0.00 H new ATOM 0 HG11 VAL B 18 -27.279 17.214 0.397 1.00 0.00 H new ATOM 0 HG12 VAL B 18 -25.961 18.011 1.289 1.00 0.00 H new ATOM 0 HG13 VAL B 18 -26.714 16.536 1.943 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -29.520 17.221 1.185 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -29.077 16.614 2.798 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -30.013 18.119 2.640 1.00 0.00 H new ATOM 595 N CYS B 19 -25.768 20.476 3.574 1.00 0.00 N ATOM 596 CA CYS B 19 -24.456 21.080 3.815 1.00 0.00 C ATOM 597 C CYS B 19 -24.480 22.056 5.017 1.00 0.00 C ATOM 598 O CYS B 19 -23.731 23.034 5.068 1.00 0.00 O ATOM 599 CB CYS B 19 -23.920 21.637 2.488 1.00 0.00 C ATOM 600 SG CYS B 19 -22.984 20.421 1.515 1.00 0.00 S ATOM 0 H CYS B 19 -26.491 21.167 3.373 1.00 0.00 H new ATOM 0 HA CYS B 19 -23.732 20.333 4.140 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -24.757 22.001 1.892 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -23.280 22.494 2.695 1.00 0.00 H new ATOM 605 N GLY B 20 -25.331 21.764 6.008 1.00 0.00 N ATOM 606 CA GLY B 20 -25.351 22.362 7.343 1.00 0.00 C ATOM 607 C GLY B 20 -25.900 23.787 7.438 1.00 0.00 C ATOM 608 O GLY B 20 -26.950 23.999 8.036 1.00 0.00 O ATOM 0 H GLY B 20 -26.064 21.065 5.890 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -25.945 21.722 7.996 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -24.334 22.360 7.734 1.00 0.00 H new ATOM 612 N GLU B 21 -25.138 24.779 6.967 1.00 0.00 N ATOM 613 CA GLU B 21 -25.325 26.198 7.322 1.00 0.00 C ATOM 614 C GLU B 21 -24.946 27.152 6.176 1.00 0.00 C ATOM 615 O GLU B 21 -24.083 28.018 6.322 1.00 0.00 O ATOM 616 CB GLU B 21 -24.558 26.545 8.620 1.00 0.00 C ATOM 617 CG GLU B 21 -25.014 25.801 9.887 1.00 0.00 C ATOM 618 CD GLU B 21 -26.479 26.030 10.274 1.00 0.00 C ATOM 619 OE1 GLU B 21 -27.251 26.844 9.771 1.00 0.00 O ATOM 620 OE2 GLU B 21 -26.893 25.268 11.306 1.00 0.00 O ATOM 0 H GLU B 21 -24.364 24.622 6.321 1.00 0.00 H new ATOM 0 HA GLU B 21 -26.390 26.343 7.502 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -23.500 26.337 8.461 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -24.649 27.616 8.798 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -24.854 24.733 9.742 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -24.381 26.108 10.719 1.00 0.00 H new ATOM 628 N ARG B 22 -25.542 26.968 4.991 1.00 0.00 N ATOM 629 CA ARG B 22 -25.106 27.657 3.761 1.00 0.00 C ATOM 630 C ARG B 22 -26.218 27.854 2.727 1.00 0.00 C ATOM 631 O ARG B 22 -27.144 27.055 2.644 1.00 0.00 O ATOM 632 CB ARG B 22 -23.880 26.910 3.198 1.00 0.00 C ATOM 633 CG ARG B 22 -24.083 25.398 2.949 1.00 0.00 C ATOM 634 CD ARG B 22 -24.547 25.076 1.531 1.00 0.00 C ATOM 635 NE ARG B 22 -23.474 25.356 0.563 1.00 0.00 N ATOM 636 CZ ARG B 22 -23.642 25.433 -0.739 1.00 0.00 C ATOM 637 NH1 ARG B 22 -24.723 25.011 -1.318 1.00 0.00 N ATOM 638 NH2 ARG B 22 -22.722 25.941 -1.502 1.00 0.00 N ATOM 0 H ARG B 22 -26.336 26.342 4.854 1.00 0.00 H new ATOM 0 HA ARG B 22 -24.825 28.678 4.018 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -23.589 27.380 2.259 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -23.048 27.039 3.890 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -23.146 24.876 3.145 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -24.816 25.015 3.659 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -24.839 24.028 1.466 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -25.429 25.668 1.287 1.00 0.00 H new ATOM 0 HE ARG B 22 -22.533 25.501 0.928 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -25.475 24.605 -0.761 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -24.822 25.085 -2.330 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -21.854 26.287 -1.093 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -22.867 25.994 -2.510 1.00 0.00 H new ATOM 652 N GLY B 23 -26.108 28.913 1.919 1.00 0.00 N ATOM 653 CA GLY B 23 -27.047 29.207 0.827 1.00 0.00 C ATOM 654 C GLY B 23 -27.010 28.151 -0.285 1.00 0.00 C ATOM 655 O GLY B 23 -25.979 27.525 -0.510 1.00 0.00 O ATOM 0 H GLY B 23 -25.358 29.599 2.004 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -28.058 29.270 1.230 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -26.811 30.183 0.403 1.00 0.00 H new ATOM 659 N PHE B 24 -28.138 27.946 -0.970 1.00 0.00 N ATOM 660 CA PHE B 24 -28.426 26.712 -1.716 1.00 0.00 C ATOM 661 C PHE B 24 -27.449 26.390 -2.860 1.00 0.00 C ATOM 662 O PHE B 24 -27.026 25.249 -3.007 1.00 0.00 O ATOM 663 CB PHE B 24 -29.865 26.769 -2.267 1.00 0.00 C ATOM 664 CG PHE B 24 -30.859 27.558 -1.430 1.00 0.00 C ATOM 665 CD1 PHE B 24 -31.210 27.121 -0.139 1.00 0.00 C ATOM 666 CD2 PHE B 24 -31.398 28.761 -1.928 1.00 0.00 C ATOM 667 CE1 PHE B 24 -32.100 27.875 0.644 1.00 0.00 C ATOM 668 CE2 PHE B 24 -32.285 29.518 -1.142 1.00 0.00 C ATOM 669 CZ PHE B 24 -32.637 29.074 0.144 1.00 0.00 C ATOM 0 H PHE B 24 -28.886 28.637 -1.025 1.00 0.00 H new ATOM 0 HA PHE B 24 -28.302 25.903 -0.996 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -29.835 27.202 -3.267 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -30.235 25.749 -2.372 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -30.794 26.204 0.251 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -31.129 29.103 -2.917 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -32.372 27.533 1.632 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -32.695 30.440 -1.526 1.00 0.00 H new ATOM 0 HZ PHE B 24 -33.320 29.654 0.748 1.00 0.00 H new ATOM 679 N PHE B 25 -27.096 27.373 -3.690 1.00 0.00 N ATOM 680 CA PHE B 25 -26.306 27.194 -4.917 1.00 0.00 C ATOM 681 C PHE B 25 -24.783 27.165 -4.638 1.00 0.00 C ATOM 682 O PHE B 25 -24.330 26.490 -3.713 1.00 0.00 O ATOM 683 CB PHE B 25 -26.798 28.223 -5.963 1.00 0.00 C ATOM 684 CG PHE B 25 -27.185 29.587 -5.412 1.00 0.00 C ATOM 685 CD1 PHE B 25 -28.546 29.946 -5.332 1.00 0.00 C ATOM 686 CD2 PHE B 25 -26.204 30.479 -4.937 1.00 0.00 C ATOM 687 CE1 PHE B 25 -28.921 31.186 -4.785 1.00 0.00 C ATOM 688 CE2 PHE B 25 -26.581 31.716 -4.385 1.00 0.00 C ATOM 689 CZ PHE B 25 -27.938 32.072 -4.312 1.00 0.00 C ATOM 0 H PHE B 25 -27.358 28.345 -3.525 1.00 0.00 H new ATOM 0 HA PHE B 25 -26.471 26.208 -5.352 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -26.014 28.361 -6.707 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -27.660 27.803 -6.482 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -29.304 29.266 -5.692 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -25.159 30.212 -4.997 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -29.965 31.458 -4.728 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -25.826 32.394 -4.016 1.00 0.00 H new ATOM 0 HZ PHE B 25 -28.225 33.025 -3.893 1.00 0.00 H new ATOM 699 N TYR B 26 -23.951 27.809 -5.460 1.00 0.00 N ATOM 700 CA TYR B 26 -22.517 27.969 -5.181 1.00 0.00 C ATOM 701 C TYR B 26 -22.276 28.957 -4.021 1.00 0.00 C ATOM 702 O TYR B 26 -23.217 29.552 -3.497 1.00 0.00 O ATOM 703 CB TYR B 26 -21.783 28.306 -6.489 1.00 0.00 C ATOM 704 CG TYR B 26 -22.054 27.264 -7.567 1.00 0.00 C ATOM 705 CD1 TYR B 26 -21.621 25.935 -7.374 1.00 0.00 C ATOM 706 CD2 TYR B 26 -22.837 27.585 -8.695 1.00 0.00 C ATOM 707 CE1 TYR B 26 -22.021 24.923 -8.266 1.00 0.00 C ATOM 708 CE2 TYR B 26 -23.219 26.577 -9.604 1.00 0.00 C ATOM 709 CZ TYR B 26 -22.831 25.240 -9.374 1.00 0.00 C ATOM 710 OH TYR B 26 -23.265 24.246 -10.192 1.00 0.00 O ATOM 0 H TYR B 26 -24.249 28.235 -6.338 1.00 0.00 H new ATOM 0 HA TYR B 26 -22.090 27.033 -4.821 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -22.100 29.287 -6.842 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -20.711 28.366 -6.301 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -20.980 25.694 -6.539 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -23.145 28.606 -8.863 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -21.707 23.903 -8.101 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -23.807 26.828 -10.474 1.00 0.00 H new ATOM 0 HH TYR B 26 -23.801 23.608 -9.676 1.00 0.00 H new