USER MOD reduce.3.24.130724 H: found=0, std=0, add=299, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 301 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 5 GLN : amide:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 8 THR OG1 : rot -44:sc= 0.333 USER MOD Single : A 9 SER OG : rot -59:sc= 0.837 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 K(o=0,f=-1.6!) USER MOD Single : A 18 ASN : amide:sc= -0.103 X(o=-0.1,f=-0.36) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : B 4 GLN : amide:sc= -0.303 K(o=-0.3,f=-2.4!) USER MOD Single : B 5 HIS : no HD1:sc= -4.57! K(o=-4.6!,f=-5.3) USER MOD Single : B 9 SER OG : rot 180:sc= 0.141 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 10 N ILE A 2 -6.392 3.303 0.065 1.00 0.00 N ATOM 11 CA ILE A 2 -4.957 3.039 -0.242 1.00 0.00 C ATOM 12 C ILE A 2 -4.554 3.788 -1.517 1.00 0.00 C ATOM 13 O ILE A 2 -3.427 4.217 -1.663 1.00 0.00 O ATOM 14 CB ILE A 2 -4.748 1.536 -0.444 1.00 0.00 C ATOM 15 CG1 ILE A 2 -3.363 1.289 -1.046 1.00 0.00 C ATOM 16 CG2 ILE A 2 -5.820 0.992 -1.391 1.00 0.00 C ATOM 17 CD1 ILE A 2 -2.310 2.046 -0.234 1.00 0.00 C ATOM 0 HA ILE A 2 -4.341 3.385 0.588 1.00 0.00 H new ATOM 0 HB ILE A 2 -4.822 1.028 0.518 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -3.140 0.222 -1.046 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -3.342 1.619 -2.085 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -5.670 -0.078 -1.534 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -6.807 1.166 -0.962 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -5.748 1.500 -2.353 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -1.324 1.870 -0.663 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.530 3.113 -0.257 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -2.325 1.695 0.798 1.00 0.00 H new ATOM 29 N VAL A 3 -5.463 3.948 -2.441 1.00 0.00 N ATOM 30 CA VAL A 3 -5.127 4.665 -3.702 1.00 0.00 C ATOM 31 C VAL A 3 -4.706 6.096 -3.381 1.00 0.00 C ATOM 32 O VAL A 3 -3.543 6.437 -3.443 1.00 0.00 O ATOM 33 CB VAL A 3 -6.354 4.687 -4.611 1.00 0.00 C ATOM 34 CG1 VAL A 3 -6.005 5.381 -5.928 1.00 0.00 C ATOM 35 CG2 VAL A 3 -6.790 3.251 -4.890 1.00 0.00 C ATOM 0 H VAL A 3 -6.424 3.612 -2.376 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.307 4.152 -4.205 1.00 0.00 H new ATOM 0 HB VAL A 3 -7.163 5.231 -4.124 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -6.882 5.396 -6.575 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -5.685 6.404 -5.727 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -5.198 4.839 -6.422 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -7.666 3.256 -5.539 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -5.979 2.713 -5.380 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -7.037 2.757 -3.950 1.00 0.00 H new ATOM 45 N GLU A 4 -5.639 6.941 -3.037 1.00 0.00 N ATOM 46 CA GLU A 4 -5.274 8.345 -2.712 1.00 0.00 C ATOM 47 C GLU A 4 -4.062 8.338 -1.785 1.00 0.00 C ATOM 48 O GLU A 4 -3.142 9.115 -1.945 1.00 0.00 O ATOM 49 CB GLU A 4 -6.452 9.035 -2.021 1.00 0.00 C ATOM 50 CG GLU A 4 -7.420 9.572 -3.077 1.00 0.00 C ATOM 51 CD GLU A 4 -8.815 9.714 -2.467 1.00 0.00 C ATOM 52 OE1 GLU A 4 -9.060 10.724 -1.827 1.00 0.00 O ATOM 53 OE2 GLU A 4 -9.614 8.810 -2.648 1.00 0.00 O ATOM 0 H GLU A 4 -6.632 6.720 -2.968 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.033 8.887 -3.627 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.966 8.332 -1.366 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.092 9.851 -1.394 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -7.073 10.537 -3.446 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -7.453 8.897 -3.932 1.00 0.00 H new ATOM 60 N GLN A 5 -4.040 7.457 -0.826 1.00 0.00 N ATOM 61 CA GLN A 5 -2.872 7.401 0.090 1.00 0.00 C ATOM 62 C GLN A 5 -1.609 7.217 -0.752 1.00 0.00 C ATOM 63 O GLN A 5 -0.546 7.697 -0.411 1.00 0.00 O ATOM 64 CB GLN A 5 -3.026 6.220 1.050 1.00 0.00 C ATOM 65 CG GLN A 5 -4.307 6.394 1.869 1.00 0.00 C ATOM 66 CD GLN A 5 -3.947 6.607 3.340 1.00 0.00 C ATOM 67 OE1 GLN A 5 -3.097 7.416 3.658 1.00 0.00 O ATOM 68 NE2 GLN A 5 -4.562 5.913 4.258 1.00 0.00 N ATOM 0 H GLN A 5 -4.777 6.777 -0.638 1.00 0.00 H new ATOM 0 HA GLN A 5 -2.806 8.321 0.671 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -3.063 5.285 0.491 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -2.163 6.161 1.713 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -4.877 7.245 1.496 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -4.942 5.514 1.763 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -5.275 5.234 3.992 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -4.330 6.049 5.242 1.00 0.00 H new ATOM 77 N CYS A 6 -1.723 6.527 -1.855 1.00 0.00 N ATOM 78 CA CYS A 6 -0.536 6.313 -2.727 1.00 0.00 C ATOM 79 C CYS A 6 -0.644 7.196 -3.977 1.00 0.00 C ATOM 80 O CYS A 6 0.255 7.238 -4.793 1.00 0.00 O ATOM 81 CB CYS A 6 -0.471 4.843 -3.147 1.00 0.00 C ATOM 82 SG CYS A 6 0.615 3.939 -2.016 1.00 0.00 S ATOM 0 H CYS A 6 -2.588 6.103 -2.189 1.00 0.00 H new ATOM 0 HA CYS A 6 0.367 6.577 -2.176 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.470 4.406 -3.136 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.099 4.762 -4.168 1.00 0.00 H new ATOM 87 N CYS A 7 -1.737 7.898 -4.140 1.00 0.00 N ATOM 88 CA CYS A 7 -1.884 8.764 -5.346 1.00 0.00 C ATOM 89 C CYS A 7 -1.906 10.238 -4.930 1.00 0.00 C ATOM 90 O CYS A 7 -1.502 11.108 -5.677 1.00 0.00 O ATOM 91 CB CYS A 7 -3.191 8.418 -6.063 1.00 0.00 C ATOM 92 SG CYS A 7 -3.051 8.847 -7.816 1.00 0.00 S ATOM 0 H CYS A 7 -2.527 7.909 -3.495 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.041 8.593 -6.016 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.407 7.355 -5.954 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.021 8.960 -5.610 1.00 0.00 H new ATOM 97 N THR A 8 -2.375 10.528 -3.748 1.00 0.00 N ATOM 98 CA THR A 8 -2.422 11.948 -3.293 1.00 0.00 C ATOM 99 C THR A 8 -1.250 12.224 -2.348 1.00 0.00 C ATOM 100 O THR A 8 -1.178 13.263 -1.721 1.00 0.00 O ATOM 101 CB THR A 8 -3.741 12.205 -2.560 1.00 0.00 C ATOM 102 OG1 THR A 8 -3.924 13.606 -2.400 1.00 0.00 O ATOM 103 CG2 THR A 8 -3.707 11.533 -1.189 1.00 0.00 C ATOM 0 H THR A 8 -2.728 9.845 -3.078 1.00 0.00 H new ATOM 0 HA THR A 8 -2.352 12.608 -4.158 1.00 0.00 H new ATOM 0 HB THR A 8 -4.566 11.793 -3.141 1.00 0.00 H new ATOM 0 HG1 THR A 8 -3.081 14.015 -2.113 1.00 0.00 H new ATOM 0 HG21 THR A 8 -4.647 11.718 -0.670 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.566 10.459 -1.313 1.00 0.00 H new ATOM 0 HG23 THR A 8 -2.883 11.942 -0.604 1.00 0.00 H new ATOM 111 N SER A 9 -0.330 11.304 -2.240 1.00 0.00 N ATOM 112 CA SER A 9 0.832 11.521 -1.333 1.00 0.00 C ATOM 113 C SER A 9 1.903 10.465 -1.611 1.00 0.00 C ATOM 114 O SER A 9 1.702 9.549 -2.383 1.00 0.00 O ATOM 115 CB SER A 9 0.372 11.409 0.121 1.00 0.00 C ATOM 116 OG SER A 9 0.532 10.066 0.560 1.00 0.00 O ATOM 0 H SER A 9 -0.333 10.414 -2.739 1.00 0.00 H new ATOM 0 HA SER A 9 1.247 12.513 -1.508 1.00 0.00 H new ATOM 0 HB2 SER A 9 0.953 12.082 0.752 1.00 0.00 H new ATOM 0 HB3 SER A 9 -0.672 11.711 0.209 1.00 0.00 H new ATOM 0 HG SER A 9 0.004 9.470 -0.011 1.00 0.00 H new ATOM 122 N ILE A 10 3.042 10.587 -0.986 1.00 0.00 N ATOM 123 CA ILE A 10 4.129 9.594 -1.210 1.00 0.00 C ATOM 124 C ILE A 10 3.871 8.355 -0.351 1.00 0.00 C ATOM 125 O ILE A 10 3.365 8.444 0.751 1.00 0.00 O ATOM 126 CB ILE A 10 5.468 10.219 -0.819 1.00 0.00 C ATOM 127 CG1 ILE A 10 5.553 11.636 -1.391 1.00 0.00 C ATOM 128 CG2 ILE A 10 6.612 9.376 -1.381 1.00 0.00 C ATOM 129 CD1 ILE A 10 5.504 11.571 -2.920 1.00 0.00 C ATOM 0 H ILE A 10 3.267 11.334 -0.328 1.00 0.00 H new ATOM 0 HA ILE A 10 4.154 9.306 -2.261 1.00 0.00 H new ATOM 0 HB ILE A 10 5.546 10.257 0.268 1.00 0.00 H new ATOM 0 HG12 ILE A 10 4.728 12.242 -1.015 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.476 12.117 -1.066 1.00 0.00 H new ATOM 0 HG21 ILE A 10 7.566 9.824 -1.101 1.00 0.00 H new ATOM 0 HG22 ILE A 10 6.553 8.366 -0.976 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.535 9.336 -2.468 1.00 0.00 H new ATOM 0 HD11 ILE A 10 5.564 12.579 -3.329 1.00 0.00 H new ATOM 0 HD12 ILE A 10 6.343 10.980 -3.286 1.00 0.00 H new ATOM 0 HD13 ILE A 10 4.569 11.107 -3.235 1.00 0.00 H new ATOM 141 N CYS A 11 4.218 7.197 -0.844 1.00 0.00 N ATOM 142 CA CYS A 11 3.994 5.952 -0.056 1.00 0.00 C ATOM 143 C CYS A 11 4.976 4.873 -0.519 1.00 0.00 C ATOM 144 O CYS A 11 4.995 4.490 -1.673 1.00 0.00 O ATOM 145 CB CYS A 11 2.558 5.465 -0.269 1.00 0.00 C ATOM 146 SG CYS A 11 2.325 5.013 -2.006 1.00 0.00 S ATOM 0 H CYS A 11 4.647 7.060 -1.759 1.00 0.00 H new ATOM 0 HA CYS A 11 4.153 6.157 1.003 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.355 4.607 0.371 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.852 6.247 0.012 1.00 0.00 H new ATOM 151 N SER A 12 5.795 4.383 0.370 1.00 0.00 N ATOM 152 CA SER A 12 6.779 3.335 -0.019 1.00 0.00 C ATOM 153 C SER A 12 6.216 1.951 0.301 1.00 0.00 C ATOM 154 O SER A 12 5.360 1.796 1.151 1.00 0.00 O ATOM 155 CB SER A 12 8.079 3.548 0.756 1.00 0.00 C ATOM 156 OG SER A 12 9.069 4.068 -0.123 1.00 0.00 O ATOM 0 H SER A 12 5.825 4.664 1.350 1.00 0.00 H new ATOM 0 HA SER A 12 6.975 3.404 -1.089 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.914 4.237 1.584 1.00 0.00 H new ATOM 0 HB3 SER A 12 8.418 2.606 1.187 1.00 0.00 H new ATOM 0 HG SER A 12 9.904 4.208 0.371 1.00 0.00 H new ATOM 162 N LEU A 13 6.694 0.938 -0.374 1.00 0.00 N ATOM 163 CA LEU A 13 6.194 -0.435 -0.105 1.00 0.00 C ATOM 164 C LEU A 13 6.110 -0.642 1.405 1.00 0.00 C ATOM 165 O LEU A 13 5.320 -1.425 1.893 1.00 0.00 O ATOM 166 CB LEU A 13 7.151 -1.462 -0.711 1.00 0.00 C ATOM 167 CG LEU A 13 7.457 -1.082 -2.160 1.00 0.00 C ATOM 168 CD1 LEU A 13 8.843 -0.440 -2.239 1.00 0.00 C ATOM 169 CD2 LEU A 13 7.427 -2.338 -3.033 1.00 0.00 C ATOM 0 H LEU A 13 7.409 1.006 -1.099 1.00 0.00 H new ATOM 0 HA LEU A 13 5.208 -0.562 -0.552 1.00 0.00 H new ATOM 0 HB2 LEU A 13 8.073 -1.501 -0.132 1.00 0.00 H new ATOM 0 HB3 LEU A 13 6.707 -2.457 -0.671 1.00 0.00 H new ATOM 0 HG LEU A 13 6.709 -0.373 -2.515 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.060 -0.169 -3.272 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.865 0.455 -1.617 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.592 -1.147 -1.884 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.645 -2.068 -4.066 1.00 0.00 H new ATOM 0 HD22 LEU A 13 8.175 -3.046 -2.677 1.00 0.00 H new ATOM 0 HD23 LEU A 13 6.439 -2.796 -2.978 1.00 0.00 H new ATOM 181 N TYR A 14 6.919 0.063 2.152 1.00 0.00 N ATOM 182 CA TYR A 14 6.883 -0.084 3.630 1.00 0.00 C ATOM 183 C TYR A 14 5.426 -0.101 4.088 1.00 0.00 C ATOM 184 O TYR A 14 4.976 -1.027 4.734 1.00 0.00 O ATOM 185 CB TYR A 14 7.612 1.094 4.281 1.00 0.00 C ATOM 186 CG TYR A 14 9.021 0.649 4.698 1.00 0.00 C ATOM 187 CD1 TYR A 14 10.058 0.565 3.745 1.00 0.00 C ATOM 188 CD2 TYR A 14 9.298 0.315 6.041 1.00 0.00 C ATOM 189 CE1 TYR A 14 11.342 0.159 4.132 1.00 0.00 C ATOM 190 CE2 TYR A 14 10.585 -0.091 6.417 1.00 0.00 C ATOM 191 CZ TYR A 14 11.604 -0.167 5.465 1.00 0.00 C ATOM 192 OH TYR A 14 12.870 -0.567 5.840 1.00 0.00 O ATOM 0 H TYR A 14 7.602 0.733 1.799 1.00 0.00 H new ATOM 0 HA TYR A 14 7.374 -1.012 3.922 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.673 1.929 3.583 1.00 0.00 H new ATOM 0 HB3 TYR A 14 7.056 1.445 5.151 1.00 0.00 H new ATOM 0 HD1 TYR A 14 9.861 0.815 2.713 1.00 0.00 H new ATOM 0 HD2 TYR A 14 8.514 0.373 6.782 1.00 0.00 H new ATOM 0 HE1 TYR A 14 12.132 0.098 3.398 1.00 0.00 H new ATOM 0 HE2 TYR A 14 10.790 -0.346 7.446 1.00 0.00 H new ATOM 0 HH TYR A 14 12.882 -0.755 6.802 1.00 0.00 H new ATOM 202 N GLN A 15 4.681 0.914 3.746 1.00 0.00 N ATOM 203 CA GLN A 15 3.250 0.952 4.147 1.00 0.00 C ATOM 204 C GLN A 15 2.475 -0.062 3.306 1.00 0.00 C ATOM 205 O GLN A 15 1.622 -0.773 3.799 1.00 0.00 O ATOM 206 CB GLN A 15 2.687 2.355 3.906 1.00 0.00 C ATOM 207 CG GLN A 15 3.426 3.360 4.790 1.00 0.00 C ATOM 208 CD GLN A 15 2.646 3.567 6.090 1.00 0.00 C ATOM 209 OE1 GLN A 15 2.192 2.619 6.698 1.00 0.00 O ATOM 210 NE2 GLN A 15 2.468 4.778 6.544 1.00 0.00 N ATOM 0 H GLN A 15 5.003 1.718 3.206 1.00 0.00 H new ATOM 0 HA GLN A 15 3.155 0.706 5.205 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.798 2.627 2.856 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.620 2.374 4.129 1.00 0.00 H new ATOM 0 HG2 GLN A 15 4.430 2.997 5.010 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.537 4.309 4.265 1.00 0.00 H new ATOM 0 HE21 GLN A 15 2.849 5.575 6.034 1.00 0.00 H new ATOM 0 HE22 GLN A 15 1.948 4.927 7.409 1.00 0.00 H new ATOM 219 N LEU A 16 2.772 -0.137 2.036 1.00 0.00 N ATOM 220 CA LEU A 16 2.061 -1.110 1.161 1.00 0.00 C ATOM 221 C LEU A 16 2.290 -2.528 1.689 1.00 0.00 C ATOM 222 O LEU A 16 1.523 -3.432 1.425 1.00 0.00 O ATOM 223 CB LEU A 16 2.609 -1.002 -0.259 1.00 0.00 C ATOM 224 CG LEU A 16 1.469 -0.682 -1.223 1.00 0.00 C ATOM 225 CD1 LEU A 16 1.027 0.769 -1.035 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.954 -0.882 -2.658 1.00 0.00 C ATOM 0 H LEU A 16 3.476 0.434 1.568 1.00 0.00 H new ATOM 0 HA LEU A 16 0.993 -0.891 1.159 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.370 -0.223 -0.308 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.091 -1.937 -0.546 1.00 0.00 H new ATOM 0 HG LEU A 16 0.627 -1.344 -1.022 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.213 0.994 -1.725 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.685 0.915 -0.010 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.867 1.434 -1.236 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.144 -0.655 -3.351 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.796 -0.218 -2.854 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.269 -1.916 -2.795 1.00 0.00 H new ATOM 238 N GLU A 17 3.342 -2.723 2.433 1.00 0.00 N ATOM 239 CA GLU A 17 3.627 -4.080 2.982 1.00 0.00 C ATOM 240 C GLU A 17 2.501 -4.487 3.926 1.00 0.00 C ATOM 241 O GLU A 17 2.063 -5.620 3.944 1.00 0.00 O ATOM 242 CB GLU A 17 4.953 -4.056 3.746 1.00 0.00 C ATOM 243 CG GLU A 17 5.984 -4.909 3.005 1.00 0.00 C ATOM 244 CD GLU A 17 6.611 -5.912 3.976 1.00 0.00 C ATOM 245 OE1 GLU A 17 5.883 -6.443 4.798 1.00 0.00 O ATOM 246 OE2 GLU A 17 7.807 -6.131 3.880 1.00 0.00 O ATOM 0 H GLU A 17 4.018 -2.002 2.686 1.00 0.00 H new ATOM 0 HA GLU A 17 3.696 -4.798 2.165 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.313 -3.031 3.839 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.809 -4.437 4.757 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.508 -5.436 2.178 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.757 -4.272 2.575 1.00 0.00 H new ATOM 253 N ASN A 18 2.021 -3.559 4.699 1.00 0.00 N ATOM 254 CA ASN A 18 0.909 -3.869 5.642 1.00 0.00 C ATOM 255 C ASN A 18 -0.403 -3.971 4.861 1.00 0.00 C ATOM 256 O ASN A 18 -1.457 -4.182 5.426 1.00 0.00 O ATOM 257 CB ASN A 18 0.796 -2.752 6.681 1.00 0.00 C ATOM 258 CG ASN A 18 1.515 -3.171 7.965 1.00 0.00 C ATOM 259 OD1 ASN A 18 1.274 -4.240 8.489 1.00 0.00 O ATOM 260 ND2 ASN A 18 2.395 -2.367 8.497 1.00 0.00 N ATOM 0 H ASN A 18 2.350 -2.594 4.721 1.00 0.00 H new ATOM 0 HA ASN A 18 1.110 -4.815 6.145 1.00 0.00 H new ATOM 0 HB2 ASN A 18 1.233 -1.833 6.291 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -0.253 -2.542 6.891 1.00 0.00 H new ATOM 0 HD21 ASN A 18 2.880 -2.636 9.353 1.00 0.00 H new ATOM 0 HD22 ASN A 18 2.597 -1.469 8.057 1.00 0.00 H new ATOM 267 N TYR A 19 -0.346 -3.820 3.564 1.00 0.00 N ATOM 268 CA TYR A 19 -1.585 -3.904 2.748 1.00 0.00 C ATOM 269 C TYR A 19 -1.705 -5.303 2.149 1.00 0.00 C ATOM 270 O TYR A 19 -2.783 -5.756 1.823 1.00 0.00 O ATOM 271 CB TYR A 19 -1.519 -2.875 1.618 1.00 0.00 C ATOM 272 CG TYR A 19 -2.349 -1.644 2.002 1.00 0.00 C ATOM 273 CD1 TYR A 19 -3.723 -1.772 2.302 1.00 0.00 C ATOM 274 CD2 TYR A 19 -1.752 -0.368 2.062 1.00 0.00 C ATOM 275 CE1 TYR A 19 -4.476 -0.645 2.653 1.00 0.00 C ATOM 276 CE2 TYR A 19 -2.516 0.752 2.413 1.00 0.00 C ATOM 277 CZ TYR A 19 -3.874 0.615 2.707 1.00 0.00 C ATOM 278 OH TYR A 19 -4.621 1.722 3.052 1.00 0.00 O ATOM 0 H TYR A 19 0.509 -3.642 3.037 1.00 0.00 H new ATOM 0 HA TYR A 19 -2.450 -3.701 3.379 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -0.484 -2.587 1.434 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -1.898 -3.309 0.693 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -4.195 -2.743 2.261 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -0.702 -0.254 1.837 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -5.526 -0.750 2.883 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -2.052 1.726 2.456 1.00 0.00 H new ATOM 0 HH TYR A 19 -4.050 2.518 3.043 1.00 0.00 H new ATOM 288 N CYS A 20 -0.606 -5.993 1.988 1.00 0.00 N ATOM 289 CA CYS A 20 -0.677 -7.351 1.399 1.00 0.00 C ATOM 290 C CYS A 20 -1.818 -8.128 2.049 1.00 0.00 C ATOM 291 O CYS A 20 -1.775 -8.466 3.215 1.00 0.00 O ATOM 292 CB CYS A 20 0.630 -8.110 1.606 1.00 0.00 C ATOM 293 SG CYS A 20 0.517 -9.618 0.638 1.00 0.00 S ATOM 0 H CYS A 20 0.329 -5.672 2.239 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.852 -7.250 0.328 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.481 -7.508 1.286 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.781 -8.339 2.661 1.00 0.00 H new ATOM 366 N GLN B 4 7.622 8.419 -4.269 1.00 0.00 N ATOM 367 CA GLN B 4 6.688 9.122 -5.193 1.00 0.00 C ATOM 368 C GLN B 4 5.263 8.616 -4.961 1.00 0.00 C ATOM 369 O GLN B 4 4.954 8.056 -3.929 1.00 0.00 O ATOM 370 CB GLN B 4 7.099 8.846 -6.642 1.00 0.00 C ATOM 371 CG GLN B 4 7.004 7.345 -6.925 1.00 0.00 C ATOM 372 CD GLN B 4 6.500 7.127 -8.353 1.00 0.00 C ATOM 373 OE1 GLN B 4 5.758 7.932 -8.878 1.00 0.00 O ATOM 374 NE2 GLN B 4 6.876 6.063 -9.009 1.00 0.00 N ATOM 0 HA GLN B 4 6.728 10.194 -5.003 1.00 0.00 H new ATOM 0 HB2 GLN B 4 6.453 9.397 -7.325 1.00 0.00 H new ATOM 0 HB3 GLN B 4 8.117 9.195 -6.815 1.00 0.00 H new ATOM 0 HG2 GLN B 4 7.980 6.877 -6.797 1.00 0.00 H new ATOM 0 HG3 GLN B 4 6.328 6.872 -6.213 1.00 0.00 H new ATOM 0 HE21 GLN B 4 7.499 5.386 -8.569 1.00 0.00 H new ATOM 0 HE22 GLN B 4 6.547 5.908 -9.962 1.00 0.00 H new ATOM 383 N HIS B 5 4.390 8.811 -5.912 1.00 0.00 N ATOM 384 CA HIS B 5 2.986 8.340 -5.742 1.00 0.00 C ATOM 385 C HIS B 5 2.703 7.208 -6.728 1.00 0.00 C ATOM 386 O HIS B 5 3.243 7.169 -7.817 1.00 0.00 O ATOM 387 CB HIS B 5 2.018 9.498 -6.002 1.00 0.00 C ATOM 388 CG HIS B 5 2.648 10.791 -5.564 1.00 0.00 C ATOM 389 ND1 HIS B 5 2.126 11.530 -4.523 1.00 0.00 N ATOM 390 CD2 HIS B 5 3.746 11.461 -6.030 1.00 0.00 C ATOM 391 CE1 HIS B 5 2.909 12.610 -4.388 1.00 0.00 C ATOM 392 NE2 HIS B 5 3.914 12.610 -5.289 1.00 0.00 N ATOM 0 H HIS B 5 4.588 9.276 -6.798 1.00 0.00 H new ATOM 0 HA HIS B 5 2.849 7.977 -4.723 1.00 0.00 H new ATOM 0 HB2 HIS B 5 1.767 9.545 -7.062 1.00 0.00 H new ATOM 0 HB3 HIS B 5 1.086 9.334 -5.461 1.00 0.00 H new ATOM 0 HD2 HIS B 5 4.378 11.141 -6.846 1.00 0.00 H new ATOM 0 HE1 HIS B 5 2.755 13.384 -3.650 1.00 0.00 H new ATOM 0 HE2 HIS B 5 4.645 13.313 -5.398 1.00 0.00 H new ATOM 400 N LEU B 6 1.865 6.283 -6.353 1.00 0.00 N ATOM 401 CA LEU B 6 1.551 5.148 -7.262 1.00 0.00 C ATOM 402 C LEU B 6 0.050 5.116 -7.528 1.00 0.00 C ATOM 403 O LEU B 6 -0.756 5.060 -6.620 1.00 0.00 O ATOM 404 CB LEU B 6 1.979 3.824 -6.616 1.00 0.00 C ATOM 405 CG LEU B 6 3.488 3.828 -6.344 1.00 0.00 C ATOM 406 CD1 LEU B 6 4.258 4.137 -7.629 1.00 0.00 C ATOM 407 CD2 LEU B 6 3.813 4.888 -5.298 1.00 0.00 C ATOM 0 H LEU B 6 1.383 6.265 -5.454 1.00 0.00 H new ATOM 0 HA LEU B 6 2.091 5.280 -8.199 1.00 0.00 H new ATOM 0 HB2 LEU B 6 1.435 3.674 -5.684 1.00 0.00 H new ATOM 0 HB3 LEU B 6 1.723 2.992 -7.272 1.00 0.00 H new ATOM 0 HG LEU B 6 3.782 2.844 -5.980 1.00 0.00 H new ATOM 0 HD11 LEU B 6 5.328 4.137 -7.421 1.00 0.00 H new ATOM 0 HD12 LEU B 6 4.034 3.378 -8.379 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.962 5.117 -8.004 1.00 0.00 H new ATOM 0 HD21 LEU B 6 4.886 4.891 -5.104 1.00 0.00 H new ATOM 0 HD22 LEU B 6 3.508 5.868 -5.666 1.00 0.00 H new ATOM 0 HD23 LEU B 6 3.278 4.664 -4.375 1.00 0.00 H new ATOM 419 N CYS B 7 -0.324 5.152 -8.770 1.00 0.00 N ATOM 420 CA CYS B 7 -1.769 5.123 -9.121 1.00 0.00 C ATOM 421 C CYS B 7 -1.997 4.129 -10.262 1.00 0.00 C ATOM 422 O CYS B 7 -1.078 3.752 -10.961 1.00 0.00 O ATOM 423 CB CYS B 7 -2.217 6.519 -9.560 1.00 0.00 C ATOM 424 SG CYS B 7 -1.478 7.761 -8.469 1.00 0.00 S ATOM 0 H CYS B 7 0.312 5.201 -9.566 1.00 0.00 H new ATOM 0 HA CYS B 7 -2.348 4.815 -8.251 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -1.917 6.701 -10.592 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -3.304 6.591 -9.527 1.00 0.00 H new ATOM 429 N GLY B 8 -3.215 3.699 -10.456 1.00 0.00 N ATOM 430 CA GLY B 8 -3.496 2.728 -11.552 1.00 0.00 C ATOM 431 C GLY B 8 -2.668 1.461 -11.337 1.00 0.00 C ATOM 432 O GLY B 8 -2.675 0.877 -10.271 1.00 0.00 O ATOM 0 H GLY B 8 -4.026 3.978 -9.904 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -4.558 2.482 -11.571 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -3.255 3.173 -12.517 1.00 0.00 H new ATOM 436 N SER B 9 -1.947 1.031 -12.336 1.00 0.00 N ATOM 437 CA SER B 9 -1.118 -0.194 -12.173 1.00 0.00 C ATOM 438 C SER B 9 -0.096 0.043 -11.066 1.00 0.00 C ATOM 439 O SER B 9 0.099 -0.784 -10.198 1.00 0.00 O ATOM 440 CB SER B 9 -0.389 -0.503 -13.476 1.00 0.00 C ATOM 441 OG SER B 9 -0.991 0.226 -14.538 1.00 0.00 O ATOM 0 H SER B 9 -1.897 1.473 -13.254 1.00 0.00 H new ATOM 0 HA SER B 9 -1.760 -1.036 -11.914 1.00 0.00 H new ATOM 0 HB2 SER B 9 0.664 -0.236 -13.388 1.00 0.00 H new ATOM 0 HB3 SER B 9 -0.431 -1.572 -13.684 1.00 0.00 H new ATOM 0 HG SER B 9 -0.523 0.030 -15.376 1.00 0.00 H new ATOM 447 N ASP B 10 0.554 1.173 -11.087 1.00 0.00 N ATOM 448 CA ASP B 10 1.559 1.470 -10.032 1.00 0.00 C ATOM 449 C ASP B 10 0.963 1.122 -8.671 1.00 0.00 C ATOM 450 O ASP B 10 1.669 0.825 -7.728 1.00 0.00 O ATOM 451 CB ASP B 10 1.916 2.958 -10.070 1.00 0.00 C ATOM 452 CG ASP B 10 2.669 3.271 -11.364 1.00 0.00 C ATOM 453 OD1 ASP B 10 3.785 2.798 -11.506 1.00 0.00 O ATOM 454 OD2 ASP B 10 2.117 3.977 -12.191 1.00 0.00 O ATOM 0 H ASP B 10 0.432 1.903 -11.789 1.00 0.00 H new ATOM 0 HA ASP B 10 2.460 0.881 -10.202 1.00 0.00 H new ATOM 0 HB2 ASP B 10 1.010 3.561 -10.009 1.00 0.00 H new ATOM 0 HB3 ASP B 10 2.530 3.217 -9.208 1.00 0.00 H new ATOM 459 N LEU B 11 -0.337 1.156 -8.561 1.00 0.00 N ATOM 460 CA LEU B 11 -0.982 0.826 -7.262 1.00 0.00 C ATOM 461 C LEU B 11 -0.959 -0.689 -7.054 1.00 0.00 C ATOM 462 O LEU B 11 -0.729 -1.166 -5.961 1.00 0.00 O ATOM 463 CB LEU B 11 -2.430 1.320 -7.264 1.00 0.00 C ATOM 464 CG LEU B 11 -2.545 2.590 -6.419 1.00 0.00 C ATOM 465 CD1 LEU B 11 -4.018 2.975 -6.280 1.00 0.00 C ATOM 466 CD2 LEU B 11 -1.954 2.339 -5.030 1.00 0.00 C ATOM 0 H LEU B 11 -0.979 1.398 -9.316 1.00 0.00 H new ATOM 0 HA LEU B 11 -0.437 1.314 -6.454 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -2.754 1.521 -8.285 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -3.088 0.547 -6.867 1.00 0.00 H new ATOM 0 HG LEU B 11 -1.998 3.398 -6.905 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -4.102 3.880 -5.678 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -4.442 3.156 -7.268 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -4.562 2.164 -5.795 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -2.037 3.245 -4.430 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -2.499 1.530 -4.543 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -0.904 2.062 -5.126 1.00 0.00 H new ATOM 478 N VAL B 12 -1.184 -1.456 -8.091 1.00 0.00 N ATOM 479 CA VAL B 12 -1.154 -2.935 -7.916 1.00 0.00 C ATOM 480 C VAL B 12 0.274 -3.421 -8.155 1.00 0.00 C ATOM 481 O VAL B 12 0.706 -4.406 -7.590 1.00 0.00 O ATOM 482 CB VAL B 12 -2.114 -3.628 -8.893 1.00 0.00 C ATOM 483 CG1 VAL B 12 -2.985 -4.616 -8.118 1.00 0.00 C ATOM 484 CG2 VAL B 12 -3.020 -2.599 -9.570 1.00 0.00 C ATOM 0 H VAL B 12 -1.384 -1.127 -9.036 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.476 -3.183 -6.904 1.00 0.00 H new ATOM 0 HB VAL B 12 -1.531 -4.147 -9.654 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -3.670 -5.113 -8.805 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -2.351 -5.360 -7.636 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -3.556 -4.080 -7.360 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -3.695 -3.106 -10.260 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -3.602 -2.073 -8.813 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -2.410 -1.883 -10.120 1.00 0.00 H new ATOM 494 N GLU B 13 1.022 -2.721 -8.968 1.00 0.00 N ATOM 495 CA GLU B 13 2.430 -3.134 -9.208 1.00 0.00 C ATOM 496 C GLU B 13 3.175 -3.017 -7.886 1.00 0.00 C ATOM 497 O GLU B 13 4.024 -3.820 -7.554 1.00 0.00 O ATOM 498 CB GLU B 13 3.072 -2.217 -10.252 1.00 0.00 C ATOM 499 CG GLU B 13 4.173 -2.980 -10.993 1.00 0.00 C ATOM 500 CD GLU B 13 4.738 -2.100 -12.111 1.00 0.00 C ATOM 501 OE1 GLU B 13 5.528 -1.223 -11.803 1.00 0.00 O ATOM 502 OE2 GLU B 13 4.372 -2.319 -13.253 1.00 0.00 O ATOM 0 H GLU B 13 0.719 -1.887 -9.471 1.00 0.00 H new ATOM 0 HA GLU B 13 2.471 -4.157 -9.581 1.00 0.00 H new ATOM 0 HB2 GLU B 13 2.318 -1.868 -10.958 1.00 0.00 H new ATOM 0 HB3 GLU B 13 3.489 -1.334 -9.768 1.00 0.00 H new ATOM 0 HG2 GLU B 13 4.966 -3.260 -10.300 1.00 0.00 H new ATOM 0 HG3 GLU B 13 3.773 -3.904 -11.410 1.00 0.00 H new ATOM 509 N ALA B 14 2.826 -2.028 -7.115 1.00 0.00 N ATOM 510 CA ALA B 14 3.464 -1.847 -5.788 1.00 0.00 C ATOM 511 C ALA B 14 2.966 -2.970 -4.881 1.00 0.00 C ATOM 512 O ALA B 14 3.731 -3.767 -4.378 1.00 0.00 O ATOM 513 CB ALA B 14 3.055 -0.491 -5.208 1.00 0.00 C ATOM 0 H ALA B 14 2.119 -1.332 -7.351 1.00 0.00 H new ATOM 0 HA ALA B 14 4.550 -1.877 -5.871 1.00 0.00 H new ATOM 0 HB1 ALA B 14 3.523 -0.356 -4.233 1.00 0.00 H new ATOM 0 HB2 ALA B 14 3.379 0.304 -5.879 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.971 -0.454 -5.099 1.00 0.00 H new ATOM 519 N LEU B 15 1.675 -3.051 -4.697 1.00 0.00 N ATOM 520 CA LEU B 15 1.106 -4.137 -3.854 1.00 0.00 C ATOM 521 C LEU B 15 1.499 -5.482 -4.469 1.00 0.00 C ATOM 522 O LEU B 15 1.471 -6.512 -3.825 1.00 0.00 O ATOM 523 CB LEU B 15 -0.417 -4.012 -3.829 1.00 0.00 C ATOM 524 CG LEU B 15 -0.834 -3.096 -2.682 1.00 0.00 C ATOM 525 CD1 LEU B 15 -1.587 -1.886 -3.238 1.00 0.00 C ATOM 526 CD2 LEU B 15 -1.744 -3.867 -1.730 1.00 0.00 C ATOM 0 H LEU B 15 0.990 -2.409 -5.096 1.00 0.00 H new ATOM 0 HA LEU B 15 1.488 -4.065 -2.836 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -0.775 -3.611 -4.777 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -0.871 -4.995 -3.707 1.00 0.00 H new ATOM 0 HG LEU B 15 0.052 -2.754 -2.148 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -1.884 -1.233 -2.417 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -0.939 -1.337 -3.922 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -2.475 -2.224 -3.772 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -2.045 -3.217 -0.908 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -2.629 -4.206 -2.268 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -1.208 -4.729 -1.333 1.00 0.00 H new ATOM 538 N TYR B 16 1.864 -5.469 -5.719 1.00 0.00 N ATOM 539 CA TYR B 16 2.269 -6.729 -6.404 1.00 0.00 C ATOM 540 C TYR B 16 3.558 -7.261 -5.770 1.00 0.00 C ATOM 541 O TYR B 16 3.656 -8.417 -5.410 1.00 0.00 O ATOM 542 CB TYR B 16 2.528 -6.434 -7.885 1.00 0.00 C ATOM 543 CG TYR B 16 1.444 -7.099 -8.744 1.00 0.00 C ATOM 544 CD1 TYR B 16 1.160 -8.476 -8.605 1.00 0.00 C ATOM 545 CD2 TYR B 16 0.716 -6.346 -9.689 1.00 0.00 C ATOM 546 CE1 TYR B 16 0.172 -9.077 -9.395 1.00 0.00 C ATOM 547 CE2 TYR B 16 -0.268 -6.957 -10.476 1.00 0.00 C ATOM 548 CZ TYR B 16 -0.539 -8.319 -10.328 1.00 0.00 C ATOM 549 OH TYR B 16 -1.510 -8.917 -11.106 1.00 0.00 O ATOM 0 H TYR B 16 1.900 -4.633 -6.302 1.00 0.00 H new ATOM 0 HA TYR B 16 1.476 -7.470 -6.304 1.00 0.00 H new ATOM 0 HB2 TYR B 16 2.531 -5.357 -8.056 1.00 0.00 H new ATOM 0 HB3 TYR B 16 3.512 -6.805 -8.173 1.00 0.00 H new ATOM 0 HD1 TYR B 16 1.707 -9.068 -7.886 1.00 0.00 H new ATOM 0 HD2 TYR B 16 0.919 -5.292 -9.806 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -0.041 -10.130 -9.282 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -0.819 -6.374 -11.199 1.00 0.00 H new ATOM 0 HH TYR B 16 -1.909 -8.249 -11.702 1.00 0.00 H new ATOM 559 N LEU B 17 4.550 -6.422 -5.641 1.00 0.00 N ATOM 560 CA LEU B 17 5.842 -6.866 -5.043 1.00 0.00 C ATOM 561 C LEU B 17 5.701 -6.993 -3.524 1.00 0.00 C ATOM 562 O LEU B 17 6.082 -7.987 -2.936 1.00 0.00 O ATOM 563 CB LEU B 17 6.924 -5.834 -5.365 1.00 0.00 C ATOM 564 CG LEU B 17 7.047 -5.677 -6.881 1.00 0.00 C ATOM 565 CD1 LEU B 17 7.968 -4.499 -7.199 1.00 0.00 C ATOM 566 CD2 LEU B 17 7.633 -6.959 -7.478 1.00 0.00 C ATOM 0 H LEU B 17 4.521 -5.443 -5.926 1.00 0.00 H new ATOM 0 HA LEU B 17 6.116 -7.836 -5.458 1.00 0.00 H new ATOM 0 HB2 LEU B 17 6.674 -4.876 -4.909 1.00 0.00 H new ATOM 0 HB3 LEU B 17 7.878 -6.149 -4.943 1.00 0.00 H new ATOM 0 HG LEU B 17 6.062 -5.492 -7.309 1.00 0.00 H new ATOM 0 HD11 LEU B 17 8.056 -4.387 -8.280 1.00 0.00 H new ATOM 0 HD12 LEU B 17 7.552 -3.586 -6.772 1.00 0.00 H new ATOM 0 HD13 LEU B 17 8.954 -4.682 -6.772 1.00 0.00 H new ATOM 0 HD21 LEU B 17 7.722 -6.850 -8.559 1.00 0.00 H new ATOM 0 HD22 LEU B 17 8.618 -7.142 -7.050 1.00 0.00 H new ATOM 0 HD23 LEU B 17 6.977 -7.799 -7.251 1.00 0.00 H new ATOM 578 N VAL B 18 5.160 -5.994 -2.885 1.00 0.00 N ATOM 579 CA VAL B 18 4.998 -6.054 -1.403 1.00 0.00 C ATOM 580 C VAL B 18 4.407 -7.402 -1.012 1.00 0.00 C ATOM 581 O VAL B 18 4.829 -8.040 -0.068 1.00 0.00 O ATOM 582 CB VAL B 18 4.049 -4.940 -0.949 1.00 0.00 C ATOM 583 CG1 VAL B 18 4.393 -3.645 -1.685 1.00 0.00 C ATOM 584 CG2 VAL B 18 2.602 -5.346 -1.264 1.00 0.00 C ATOM 0 H VAL B 18 4.822 -5.137 -3.324 1.00 0.00 H new ATOM 0 HA VAL B 18 5.970 -5.926 -0.927 1.00 0.00 H new ATOM 0 HB VAL B 18 4.156 -4.782 0.124 1.00 0.00 H new ATOM 0 HG11 VAL B 18 3.718 -2.853 -1.362 1.00 0.00 H new ATOM 0 HG12 VAL B 18 5.421 -3.360 -1.460 1.00 0.00 H new ATOM 0 HG13 VAL B 18 4.286 -3.797 -2.759 1.00 0.00 H new ATOM 0 HG21 VAL B 18 1.924 -4.555 -0.942 1.00 0.00 H new ATOM 0 HG22 VAL B 18 2.493 -5.503 -2.337 1.00 0.00 H new ATOM 0 HG23 VAL B 18 2.360 -6.269 -0.736 1.00 0.00 H new ATOM 594 N CYS B 19 3.421 -7.822 -1.737 1.00 0.00 N ATOM 595 CA CYS B 19 2.760 -9.113 -1.441 1.00 0.00 C ATOM 596 C CYS B 19 3.658 -10.263 -1.885 1.00 0.00 C ATOM 597 O CYS B 19 4.083 -11.084 -1.097 1.00 0.00 O ATOM 598 CB CYS B 19 1.440 -9.182 -2.220 1.00 0.00 C ATOM 599 SG CYS B 19 0.013 -8.879 -1.168 1.00 0.00 S ATOM 0 H CYS B 19 3.037 -7.318 -2.536 1.00 0.00 H new ATOM 0 HA CYS B 19 2.572 -9.191 -0.370 1.00 0.00 H new ATOM 0 HB2 CYS B 19 1.457 -8.448 -3.026 1.00 0.00 H new ATOM 0 HB3 CYS B 19 1.345 -10.164 -2.684 1.00 0.00 H new ATOM 604 N GLY B 20 3.934 -10.325 -3.151 1.00 0.00 N ATOM 605 CA GLY B 20 4.792 -11.420 -3.683 1.00 0.00 C ATOM 606 C GLY B 20 3.922 -12.391 -4.484 1.00 0.00 C ATOM 607 O GLY B 20 4.114 -13.590 -4.449 1.00 0.00 O ATOM 0 H GLY B 20 3.601 -9.660 -3.849 1.00 0.00 H new ATOM 0 HA2 GLY B 20 5.578 -11.008 -4.316 1.00 0.00 H new ATOM 0 HA3 GLY B 20 5.285 -11.944 -2.864 1.00 0.00 H new ATOM 626 N ARG B 22 -0.246 -12.550 -6.713 1.00 0.00 N ATOM 627 CA ARG B 22 -1.415 -11.796 -7.249 1.00 0.00 C ATOM 628 C ARG B 22 -2.462 -11.604 -6.144 1.00 0.00 C ATOM 629 O ARG B 22 -3.526 -11.066 -6.373 1.00 0.00 O ATOM 630 CB ARG B 22 -2.017 -12.566 -8.437 1.00 0.00 C ATOM 631 CG ARG B 22 -3.075 -13.561 -7.955 1.00 0.00 C ATOM 632 CD ARG B 22 -2.417 -14.630 -7.081 1.00 0.00 C ATOM 633 NE ARG B 22 -3.419 -15.687 -6.756 1.00 0.00 N ATOM 634 CZ ARG B 22 -3.024 -16.900 -6.483 1.00 0.00 C ATOM 635 NH1 ARG B 22 -2.385 -17.597 -7.384 1.00 0.00 N ATOM 636 NH2 ARG B 22 -3.268 -17.418 -5.311 1.00 0.00 N ATOM 0 HA ARG B 22 -1.092 -10.813 -7.592 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -2.464 -11.865 -9.142 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -1.228 -13.096 -8.971 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -3.847 -13.040 -7.389 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -3.566 -14.027 -8.809 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -1.565 -15.068 -7.601 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -2.034 -14.182 -6.164 1.00 0.00 H new ATOM 0 HE ARG B 22 -4.414 -15.461 -6.747 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -2.195 -17.193 -8.301 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -2.076 -18.545 -7.171 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -3.768 -16.875 -4.607 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -2.959 -18.366 -5.098 1.00 0.00 H new ATOM 650 N GLY B 23 -2.169 -12.039 -4.950 1.00 0.00 N ATOM 651 CA GLY B 23 -3.152 -11.880 -3.839 1.00 0.00 C ATOM 652 C GLY B 23 -2.846 -10.601 -3.058 1.00 0.00 C ATOM 653 O GLY B 23 -1.858 -10.511 -2.356 1.00 0.00 O ATOM 0 H GLY B 23 -1.294 -12.497 -4.695 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -4.165 -11.839 -4.240 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -3.107 -12.743 -3.174 1.00 0.00 H new ATOM 657 N PHE B 24 -3.689 -9.610 -3.172 1.00 0.00 N ATOM 658 CA PHE B 24 -3.450 -8.338 -2.436 1.00 0.00 C ATOM 659 C PHE B 24 -4.784 -7.628 -2.204 1.00 0.00 C ATOM 660 O PHE B 24 -5.843 -8.180 -2.428 1.00 0.00 O ATOM 661 CB PHE B 24 -2.528 -7.436 -3.260 1.00 0.00 C ATOM 662 CG PHE B 24 -3.002 -7.404 -4.693 1.00 0.00 C ATOM 663 CD1 PHE B 24 -4.000 -6.500 -5.081 1.00 0.00 C ATOM 664 CD2 PHE B 24 -2.442 -8.277 -5.635 1.00 0.00 C ATOM 665 CE1 PHE B 24 -4.439 -6.472 -6.412 1.00 0.00 C ATOM 666 CE2 PHE B 24 -2.881 -8.248 -6.965 1.00 0.00 C ATOM 667 CZ PHE B 24 -3.880 -7.345 -7.354 1.00 0.00 C ATOM 0 H PHE B 24 -4.533 -9.628 -3.744 1.00 0.00 H new ATOM 0 HA PHE B 24 -2.981 -8.555 -1.476 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -2.523 -6.428 -2.845 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -1.504 -7.806 -3.213 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -4.430 -5.826 -4.355 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -1.672 -8.972 -5.336 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -5.209 -5.777 -6.711 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -2.450 -8.922 -7.691 1.00 0.00 H new ATOM 0 HZ PHE B 24 -4.218 -7.322 -8.379 1.00 0.00 H new ATOM 677 N PHE B 25 -4.738 -6.405 -1.760 1.00 0.00 N ATOM 678 CA PHE B 25 -5.999 -5.650 -1.512 1.00 0.00 C ATOM 679 C PHE B 25 -6.274 -4.720 -2.695 1.00 0.00 C ATOM 680 O PHE B 25 -7.060 -5.027 -3.570 1.00 0.00 O ATOM 681 CB PHE B 25 -5.854 -4.820 -0.235 1.00 0.00 C ATOM 682 CG PHE B 25 -6.809 -5.366 0.837 1.00 0.00 C ATOM 683 CD1 PHE B 25 -8.119 -5.771 0.491 1.00 0.00 C ATOM 684 CD2 PHE B 25 -6.393 -5.473 2.179 1.00 0.00 C ATOM 685 CE1 PHE B 25 -8.984 -6.268 1.474 1.00 0.00 C ATOM 686 CE2 PHE B 25 -7.267 -5.971 3.153 1.00 0.00 C ATOM 687 CZ PHE B 25 -8.560 -6.367 2.801 1.00 0.00 C ATOM 0 H PHE B 25 -3.880 -5.893 -1.557 1.00 0.00 H new ATOM 0 HA PHE B 25 -6.827 -6.350 -1.398 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -4.825 -4.860 0.124 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -6.079 -3.774 -0.440 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -8.453 -5.697 -0.533 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -5.395 -5.169 2.458 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -9.983 -6.576 1.205 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -6.941 -6.049 4.180 1.00 0.00 H new ATOM 0 HZ PHE B 25 -9.232 -6.750 3.555 1.00 0.00 H new ATOM 697 N TYR B 26 -5.632 -3.583 -2.729 1.00 0.00 N ATOM 698 CA TYR B 26 -5.852 -2.631 -3.854 1.00 0.00 C ATOM 699 C TYR B 26 -7.349 -2.503 -4.135 1.00 0.00 C ATOM 700 O TYR B 26 -7.926 -3.292 -4.857 1.00 0.00 O ATOM 701 CB TYR B 26 -5.144 -3.147 -5.106 1.00 0.00 C ATOM 702 CG TYR B 26 -5.524 -2.260 -6.299 1.00 0.00 C ATOM 703 CD1 TYR B 26 -4.983 -0.962 -6.428 1.00 0.00 C ATOM 704 CD2 TYR B 26 -6.426 -2.726 -7.278 1.00 0.00 C ATOM 705 CE1 TYR B 26 -5.338 -0.156 -7.517 1.00 0.00 C ATOM 706 CE2 TYR B 26 -6.774 -1.911 -8.362 1.00 0.00 C ATOM 707 CZ TYR B 26 -6.230 -0.630 -8.482 1.00 0.00 C ATOM 708 OH TYR B 26 -6.577 0.168 -9.552 1.00 0.00 O ATOM 0 H TYR B 26 -4.963 -3.273 -2.024 1.00 0.00 H new ATOM 0 HA TYR B 26 -5.449 -1.655 -3.583 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -4.064 -3.137 -4.959 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -5.429 -4.181 -5.300 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -4.293 -0.590 -5.685 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -6.850 -3.715 -7.191 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -4.921 0.836 -7.611 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -7.465 -2.274 -9.108 1.00 0.00 H new ATOM 0 HH TYR B 26 -7.205 -0.314 -10.129 1.00 0.00 H new