USER MOD reduce.3.24.130724 H: found=0, std=0, add=260, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 257 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 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= 0.0114 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.0388 X(o=-0.039,f=0) USER MOD Single : A 18 ASN : amide:sc= 0 K(o=0,f=-0.53) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 1 PHE N :NH3+ -162:sc= 0.557 (180deg=0.324) USER MOD Single : B 3 ASN : amide:sc= 0.0256 K(o=0.026,f=-1.1) USER MOD Single : B 4 GLN : amide:sc= 0.278 K(o=0.28,f=-3.6!) USER MOD Single : B 5 HIS : no HD1:sc= 0.312 K(o=0.31,f=-2) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= -0.24 X(o=-0.24,f=-0.37) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 77 N CYS A 6 4.199 5.815 2.666 1.00 0.00 N ATOM 78 CA CYS A 6 4.082 6.067 1.221 1.00 0.00 C ATOM 79 C CYS A 6 3.174 7.261 0.841 1.00 0.00 C ATOM 80 O CYS A 6 2.651 7.338 -0.275 1.00 0.00 O ATOM 81 CB CYS A 6 3.765 4.760 0.476 1.00 0.00 C ATOM 82 SG CYS A 6 4.681 3.290 1.034 1.00 0.00 S ATOM 0 HA CYS A 6 5.058 6.409 0.876 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.698 4.558 0.572 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.967 4.910 -0.585 1.00 0.00 H new ATOM 87 N CYS A 7 3.010 8.199 1.778 1.00 0.00 N ATOM 88 CA CYS A 7 2.419 9.529 1.598 1.00 0.00 C ATOM 89 C CYS A 7 3.538 10.590 1.559 1.00 0.00 C ATOM 90 O CYS A 7 4.540 10.451 2.266 1.00 0.00 O ATOM 91 CB CYS A 7 1.437 9.798 2.751 1.00 0.00 C ATOM 92 SG CYS A 7 0.156 8.540 3.041 1.00 0.00 S ATOM 0 H CYS A 7 3.304 8.041 2.742 1.00 0.00 H new ATOM 0 HA CYS A 7 1.874 9.578 0.655 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.013 9.915 3.669 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.942 10.751 2.562 1.00 0.00 H new ATOM 97 N THR A 8 3.380 11.645 0.749 1.00 0.00 N ATOM 98 CA THR A 8 4.366 12.729 0.479 1.00 0.00 C ATOM 99 C THR A 8 5.668 12.283 -0.221 1.00 0.00 C ATOM 100 O THR A 8 6.154 12.987 -1.109 1.00 0.00 O ATOM 101 CB THR A 8 4.657 13.559 1.749 1.00 0.00 C ATOM 102 OG1 THR A 8 3.440 13.961 2.352 1.00 0.00 O ATOM 103 CG2 THR A 8 5.446 14.839 1.466 1.00 0.00 C ATOM 0 H THR A 8 2.514 11.784 0.229 1.00 0.00 H new ATOM 0 HA THR A 8 3.873 13.368 -0.254 1.00 0.00 H new ATOM 0 HB THR A 8 5.248 12.911 2.395 1.00 0.00 H new ATOM 0 HG1 THR A 8 3.632 14.485 3.157 1.00 0.00 H new ATOM 0 HG21 THR A 8 5.617 15.375 2.400 1.00 0.00 H new ATOM 0 HG22 THR A 8 6.404 14.583 1.014 1.00 0.00 H new ATOM 0 HG23 THR A 8 4.880 15.472 0.783 1.00 0.00 H new ATOM 111 N SER A 9 6.181 11.089 0.083 1.00 0.00 N ATOM 112 CA SER A 9 7.287 10.406 -0.611 1.00 0.00 C ATOM 113 C SER A 9 6.830 9.059 -1.188 1.00 0.00 C ATOM 114 O SER A 9 5.901 8.433 -0.668 1.00 0.00 O ATOM 115 CB SER A 9 8.476 10.194 0.337 1.00 0.00 C ATOM 116 OG SER A 9 8.955 11.435 0.836 1.00 0.00 O ATOM 0 H SER A 9 5.820 10.538 0.862 1.00 0.00 H new ATOM 0 HA SER A 9 7.604 11.045 -1.435 1.00 0.00 H new ATOM 0 HB2 SER A 9 8.175 9.556 1.168 1.00 0.00 H new ATOM 0 HB3 SER A 9 9.278 9.675 -0.189 1.00 0.00 H new ATOM 0 HG SER A 9 9.711 11.275 1.439 1.00 0.00 H new ATOM 122 N ILE A 10 7.482 8.606 -2.262 1.00 0.00 N ATOM 123 CA ILE A 10 7.139 7.370 -2.990 1.00 0.00 C ATOM 124 C ILE A 10 8.022 6.212 -2.493 1.00 0.00 C ATOM 125 O ILE A 10 9.249 6.333 -2.444 1.00 0.00 O ATOM 126 CB ILE A 10 7.230 7.578 -4.524 1.00 0.00 C ATOM 127 CG1 ILE A 10 6.469 8.853 -4.963 1.00 0.00 C ATOM 128 CG2 ILE A 10 6.655 6.360 -5.268 1.00 0.00 C ATOM 129 CD1 ILE A 10 6.414 9.108 -6.473 1.00 0.00 C ATOM 0 H ILE A 10 8.282 9.096 -2.663 1.00 0.00 H new ATOM 0 HA ILE A 10 6.102 7.107 -2.783 1.00 0.00 H new ATOM 0 HB ILE A 10 8.284 7.695 -4.777 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.448 8.792 -4.586 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.935 9.715 -4.484 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.727 6.523 -6.343 1.00 0.00 H new ATOM 0 HG22 ILE A 10 7.221 5.468 -4.998 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.610 6.225 -4.991 1.00 0.00 H new ATOM 0 HD11 ILE A 10 5.858 10.025 -6.667 1.00 0.00 H new ATOM 0 HD12 ILE A 10 7.427 9.208 -6.862 1.00 0.00 H new ATOM 0 HD13 ILE A 10 5.917 8.272 -6.965 1.00 0.00 H new ATOM 141 N CYS A 11 7.402 5.090 -2.119 1.00 0.00 N ATOM 142 CA CYS A 11 8.088 3.900 -1.600 1.00 0.00 C ATOM 143 C CYS A 11 8.753 3.058 -2.704 1.00 0.00 C ATOM 144 O CYS A 11 8.268 2.998 -3.836 1.00 0.00 O ATOM 145 CB CYS A 11 7.089 3.062 -0.794 1.00 0.00 C ATOM 146 SG CYS A 11 6.636 3.797 0.796 1.00 0.00 S ATOM 0 H CYS A 11 6.389 4.979 -2.169 1.00 0.00 H new ATOM 0 HA CYS A 11 8.901 4.235 -0.955 1.00 0.00 H new ATOM 0 HB2 CYS A 11 6.186 2.919 -1.388 1.00 0.00 H new ATOM 0 HB3 CYS A 11 7.515 2.074 -0.619 1.00 0.00 H new ATOM 151 N SER A 12 9.845 2.372 -2.354 1.00 0.00 N ATOM 152 CA SER A 12 10.555 1.422 -3.224 1.00 0.00 C ATOM 153 C SER A 12 10.010 -0.008 -3.107 1.00 0.00 C ATOM 154 O SER A 12 9.273 -0.343 -2.174 1.00 0.00 O ATOM 155 CB SER A 12 12.055 1.453 -2.908 1.00 0.00 C ATOM 156 OG SER A 12 12.303 0.876 -1.638 1.00 0.00 O ATOM 0 H SER A 12 10.274 2.463 -1.433 1.00 0.00 H new ATOM 0 HA SER A 12 10.389 1.735 -4.255 1.00 0.00 H new ATOM 0 HB2 SER A 12 12.606 0.910 -3.675 1.00 0.00 H new ATOM 0 HB3 SER A 12 12.416 2.481 -2.924 1.00 0.00 H new ATOM 0 HG SER A 12 13.264 0.901 -1.450 1.00 0.00 H new ATOM 162 N LEU A 13 10.433 -0.892 -4.018 1.00 0.00 N ATOM 163 CA LEU A 13 10.175 -2.335 -3.943 1.00 0.00 C ATOM 164 C LEU A 13 10.658 -2.941 -2.610 1.00 0.00 C ATOM 165 O LEU A 13 9.941 -3.724 -1.989 1.00 0.00 O ATOM 166 CB LEU A 13 10.879 -2.990 -5.145 1.00 0.00 C ATOM 167 CG LEU A 13 10.708 -4.518 -5.257 1.00 0.00 C ATOM 168 CD1 LEU A 13 9.244 -4.918 -5.439 1.00 0.00 C ATOM 169 CD2 LEU A 13 11.494 -5.037 -6.461 1.00 0.00 C ATOM 0 H LEU A 13 10.972 -0.621 -4.840 1.00 0.00 H new ATOM 0 HA LEU A 13 9.102 -2.522 -3.980 1.00 0.00 H new ATOM 0 HB2 LEU A 13 10.503 -2.531 -6.059 1.00 0.00 H new ATOM 0 HB3 LEU A 13 11.944 -2.763 -5.089 1.00 0.00 H new ATOM 0 HG LEU A 13 11.078 -4.952 -4.328 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.170 -6.003 -5.513 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.663 -4.572 -4.584 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.853 -4.464 -6.350 1.00 0.00 H new ATOM 0 HD21 LEU A 13 11.371 -6.117 -6.537 1.00 0.00 H new ATOM 0 HD22 LEU A 13 11.122 -4.564 -7.370 1.00 0.00 H new ATOM 0 HD23 LEU A 13 12.550 -4.800 -6.335 1.00 0.00 H new ATOM 181 N TYR A 14 11.836 -2.521 -2.134 1.00 0.00 N ATOM 182 CA TYR A 14 12.407 -2.943 -0.849 1.00 0.00 C ATOM 183 C TYR A 14 11.530 -2.533 0.348 1.00 0.00 C ATOM 184 O TYR A 14 11.387 -3.302 1.302 1.00 0.00 O ATOM 185 CB TYR A 14 13.824 -2.359 -0.725 1.00 0.00 C ATOM 186 CG TYR A 14 14.419 -2.458 0.668 1.00 0.00 C ATOM 187 CD1 TYR A 14 14.983 -3.669 1.114 1.00 0.00 C ATOM 188 CD2 TYR A 14 14.365 -1.345 1.531 1.00 0.00 C ATOM 189 CE1 TYR A 14 15.495 -3.769 2.424 1.00 0.00 C ATOM 190 CE2 TYR A 14 14.871 -1.442 2.841 1.00 0.00 C ATOM 191 CZ TYR A 14 15.438 -2.654 3.292 1.00 0.00 C ATOM 192 OH TYR A 14 15.926 -2.741 4.560 1.00 0.00 O ATOM 0 H TYR A 14 12.431 -1.866 -2.641 1.00 0.00 H new ATOM 0 HA TYR A 14 12.450 -4.032 -0.829 1.00 0.00 H new ATOM 0 HB2 TYR A 14 14.480 -2.876 -1.426 1.00 0.00 H new ATOM 0 HB3 TYR A 14 13.800 -1.311 -1.024 1.00 0.00 H new ATOM 0 HD1 TYR A 14 15.023 -4.522 0.452 1.00 0.00 H new ATOM 0 HD2 TYR A 14 13.935 -0.416 1.187 1.00 0.00 H new ATOM 0 HE1 TYR A 14 15.931 -4.697 2.764 1.00 0.00 H new ATOM 0 HE2 TYR A 14 14.826 -0.589 3.502 1.00 0.00 H new ATOM 0 HH TYR A 14 15.806 -1.882 5.016 1.00 0.00 H new ATOM 202 N GLN A 15 10.894 -1.356 0.296 1.00 0.00 N ATOM 203 CA GLN A 15 9.935 -0.941 1.330 1.00 0.00 C ATOM 204 C GLN A 15 8.679 -1.818 1.302 1.00 0.00 C ATOM 205 O GLN A 15 8.210 -2.241 2.357 1.00 0.00 O ATOM 206 CB GLN A 15 9.544 0.536 1.165 1.00 0.00 C ATOM 207 CG GLN A 15 10.711 1.509 1.357 1.00 0.00 C ATOM 208 CD GLN A 15 11.119 1.686 2.820 1.00 0.00 C ATOM 209 OE1 GLN A 15 10.693 2.608 3.504 1.00 0.00 O ATOM 210 NE2 GLN A 15 11.951 0.823 3.367 1.00 0.00 N ATOM 0 H GLN A 15 11.026 -0.674 -0.451 1.00 0.00 H new ATOM 0 HA GLN A 15 10.426 -1.065 2.295 1.00 0.00 H new ATOM 0 HB2 GLN A 15 9.122 0.682 0.171 1.00 0.00 H new ATOM 0 HB3 GLN A 15 8.760 0.777 1.883 1.00 0.00 H new ATOM 0 HG2 GLN A 15 11.570 1.152 0.789 1.00 0.00 H new ATOM 0 HG3 GLN A 15 10.437 2.480 0.944 1.00 0.00 H new ATOM 0 HE21 GLN A 15 12.318 0.048 2.815 1.00 0.00 H new ATOM 0 HE22 GLN A 15 12.228 0.930 4.343 1.00 0.00 H new ATOM 219 N LEU A 16 8.164 -2.148 0.112 1.00 0.00 N ATOM 220 CA LEU A 16 6.981 -3.018 -0.016 1.00 0.00 C ATOM 221 C LEU A 16 7.246 -4.459 0.458 1.00 0.00 C ATOM 222 O LEU A 16 6.365 -5.082 1.049 1.00 0.00 O ATOM 223 CB LEU A 16 6.404 -3.002 -1.440 1.00 0.00 C ATOM 224 CG LEU A 16 5.971 -1.632 -1.990 1.00 0.00 C ATOM 225 CD1 LEU A 16 4.877 -1.793 -3.044 1.00 0.00 C ATOM 226 CD2 LEU A 16 5.439 -0.636 -0.951 1.00 0.00 C ATOM 0 H LEU A 16 8.545 -1.828 -0.778 1.00 0.00 H new ATOM 0 HA LEU A 16 6.229 -2.597 0.652 1.00 0.00 H new ATOM 0 HB2 LEU A 16 7.150 -3.420 -2.115 1.00 0.00 H new ATOM 0 HB3 LEU A 16 5.542 -3.668 -1.466 1.00 0.00 H new ATOM 0 HG LEU A 16 6.895 -1.222 -2.398 1.00 0.00 H new ATOM 0 HD11 LEU A 16 4.586 -0.812 -3.419 1.00 0.00 H new ATOM 0 HD12 LEU A 16 5.252 -2.400 -3.868 1.00 0.00 H new ATOM 0 HD13 LEU A 16 4.011 -2.282 -2.598 1.00 0.00 H new ATOM 0 HD21 LEU A 16 5.163 0.295 -1.447 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.563 -1.058 -0.458 1.00 0.00 H new ATOM 0 HD23 LEU A 16 6.212 -0.437 -0.209 1.00 0.00 H new ATOM 238 N GLU A 17 8.469 -4.970 0.293 1.00 0.00 N ATOM 239 CA GLU A 17 8.891 -6.266 0.854 1.00 0.00 C ATOM 240 C GLU A 17 8.898 -6.302 2.400 1.00 0.00 C ATOM 241 O GLU A 17 8.836 -7.384 2.988 1.00 0.00 O ATOM 242 CB GLU A 17 10.273 -6.660 0.307 1.00 0.00 C ATOM 243 CG GLU A 17 10.224 -7.117 -1.157 1.00 0.00 C ATOM 244 CD GLU A 17 11.617 -7.573 -1.634 1.00 0.00 C ATOM 245 OE1 GLU A 17 12.457 -6.714 -1.997 1.00 0.00 O1- ATOM 246 OE2 GLU A 17 11.886 -8.800 -1.646 1.00 0.00 O ATOM 0 H GLU A 17 9.202 -4.497 -0.236 1.00 0.00 H new ATOM 0 HA GLU A 17 8.144 -6.993 0.535 1.00 0.00 H new ATOM 0 HB2 GLU A 17 10.950 -5.810 0.395 1.00 0.00 H new ATOM 0 HB3 GLU A 17 10.686 -7.461 0.920 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.512 -7.935 -1.264 1.00 0.00 H new ATOM 0 HG3 GLU A 17 9.868 -6.301 -1.786 1.00 0.00 H new ATOM 253 N ASN A 18 8.927 -5.149 3.082 1.00 0.00 N ATOM 254 CA ASN A 18 8.932 -5.071 4.551 1.00 0.00 C ATOM 255 C ASN A 18 7.549 -5.354 5.188 1.00 0.00 C ATOM 256 O ASN A 18 7.462 -5.651 6.381 1.00 0.00 O ATOM 257 CB ASN A 18 9.481 -3.690 4.961 1.00 0.00 C ATOM 258 CG ASN A 18 9.911 -3.609 6.420 1.00 0.00 C ATOM 259 OD1 ASN A 18 10.378 -4.565 7.025 1.00 0.00 O ATOM 260 ND2 ASN A 18 9.808 -2.448 7.026 1.00 0.00 N ATOM 0 H ASN A 18 8.948 -4.236 2.627 1.00 0.00 H new ATOM 0 HA ASN A 18 9.578 -5.860 4.935 1.00 0.00 H new ATOM 0 HB2 ASN A 18 10.333 -3.445 4.327 1.00 0.00 H new ATOM 0 HB3 ASN A 18 8.717 -2.935 4.774 1.00 0.00 H new ATOM 0 HD21 ASN A 18 10.116 -2.348 7.993 1.00 0.00 H new ATOM 0 HD22 ASN A 18 9.420 -1.646 6.529 1.00 0.00 H new ATOM 267 N TYR A 19 6.464 -5.295 4.406 1.00 0.00 N ATOM 268 CA TYR A 19 5.089 -5.557 4.865 1.00 0.00 C ATOM 269 C TYR A 19 4.753 -7.057 4.975 1.00 0.00 C ATOM 270 O TYR A 19 3.741 -7.424 5.568 1.00 0.00 O ATOM 271 CB TYR A 19 4.098 -4.898 3.898 1.00 0.00 C ATOM 272 CG TYR A 19 4.087 -3.381 3.919 1.00 0.00 C ATOM 273 CD1 TYR A 19 5.062 -2.652 3.213 1.00 0.00 C ATOM 274 CD2 TYR A 19 3.079 -2.696 4.624 1.00 0.00 C ATOM 275 CE1 TYR A 19 5.039 -1.247 3.210 1.00 0.00 C ATOM 276 CE2 TYR A 19 3.050 -1.290 4.622 1.00 0.00 C ATOM 277 CZ TYR A 19 4.036 -0.560 3.920 1.00 0.00 C ATOM 278 OH TYR A 19 4.050 0.798 3.957 1.00 0.00 O ATOM 0 H TYR A 19 6.516 -5.059 3.415 1.00 0.00 H new ATOM 0 HA TYR A 19 5.009 -5.136 5.867 1.00 0.00 H new ATOM 0 HB2 TYR A 19 4.328 -5.230 2.885 1.00 0.00 H new ATOM 0 HB3 TYR A 19 3.095 -5.256 4.131 1.00 0.00 H new ATOM 0 HD1 TYR A 19 5.834 -3.176 2.669 1.00 0.00 H new ATOM 0 HD2 TYR A 19 2.328 -3.251 5.167 1.00 0.00 H new ATOM 0 HE1 TYR A 19 5.790 -0.695 2.664 1.00 0.00 H new ATOM 0 HE2 TYR A 19 2.272 -0.767 5.158 1.00 0.00 H new ATOM 0 HH TYR A 19 3.290 1.119 4.487 1.00 0.00 H new ATOM 288 N CYS A 20 5.561 -7.936 4.377 1.00 0.00 N ATOM 289 CA CYS A 20 5.143 -9.280 3.950 1.00 0.00 C ATOM 290 C CYS A 20 5.078 -10.368 5.043 1.00 0.00 C ATOM 291 O CYS A 20 4.864 -11.547 4.751 1.00 0.00 O ATOM 292 CB CYS A 20 6.026 -9.691 2.779 1.00 0.00 C ATOM 293 SG CYS A 20 5.994 -8.490 1.420 1.00 0.00 S ATOM 0 H CYS A 20 6.539 -7.734 4.171 1.00 0.00 H new ATOM 0 HA CYS A 20 4.096 -9.202 3.657 1.00 0.00 H new ATOM 0 HB2 CYS A 20 7.052 -9.811 3.128 1.00 0.00 H new ATOM 0 HB3 CYS A 20 5.700 -10.662 2.407 1.00 0.00 H new ATOM 298 N ASN A 21 5.243 -9.973 6.302 1.00 0.00 N ATOM 299 CA ASN A 21 4.988 -10.793 7.492 1.00 0.00 C ATOM 300 C ASN A 21 3.555 -11.375 7.513 1.00 0.00 C ATOM 301 O ASN A 21 2.577 -10.721 7.124 1.00 0.00 O ATOM 302 CB ASN A 21 5.292 -9.934 8.733 1.00 0.00 C ATOM 303 CG ASN A 21 5.135 -10.719 10.026 1.00 0.00 C ATOM 304 OD1 ASN A 21 6.024 -11.442 10.453 1.00 0.00 O ATOM 305 ND2 ASN A 21 3.994 -10.635 10.669 1.00 0.00 N ATOM 0 H ASN A 21 5.571 -9.036 6.535 1.00 0.00 H new ATOM 0 HA ASN A 21 5.642 -11.665 7.482 1.00 0.00 H new ATOM 0 HB2 ASN A 21 6.309 -9.548 8.665 1.00 0.00 H new ATOM 0 HB3 ASN A 21 4.624 -9.073 8.749 1.00 0.00 H new ATOM 0 HD21 ASN A 21 3.850 -11.172 11.524 1.00 0.00 H new ATOM 0 HD22 ASN A 21 3.252 -10.032 10.314 1.00 0.00 H new ATOM 313 N PHE B 1 8.694 1.211 -6.109 1.00 0.00 N ATOM 314 CA PHE B 1 7.508 0.758 -6.833 1.00 0.00 C ATOM 315 C PHE B 1 6.892 1.871 -7.711 1.00 0.00 C ATOM 316 O PHE B 1 7.259 3.046 -7.603 1.00 0.00 O ATOM 317 CB PHE B 1 6.501 0.179 -5.825 1.00 0.00 C ATOM 318 CG PHE B 1 5.571 -0.851 -6.438 1.00 0.00 C ATOM 319 CD1 PHE B 1 6.047 -2.157 -6.659 1.00 0.00 C ATOM 320 CD2 PHE B 1 4.256 -0.515 -6.816 1.00 0.00 C ATOM 321 CE1 PHE B 1 5.224 -3.115 -7.270 1.00 0.00 C ATOM 322 CE2 PHE B 1 3.433 -1.476 -7.432 1.00 0.00 C ATOM 323 CZ PHE B 1 3.921 -2.772 -7.668 1.00 0.00 C ATOM 0 H1 PHE B 1 9.240 0.387 -5.787 1.00 0.00 H new ATOM 0 H2 PHE B 1 9.284 1.792 -6.738 1.00 0.00 H new ATOM 0 H3 PHE B 1 8.403 1.777 -5.286 1.00 0.00 H new ATOM 0 HA PHE B 1 7.798 -0.026 -7.532 1.00 0.00 H new ATOM 0 HB2 PHE B 1 7.045 -0.278 -4.998 1.00 0.00 H new ATOM 0 HB3 PHE B 1 5.908 0.992 -5.406 1.00 0.00 H new ATOM 0 HD1 PHE B 1 7.049 -2.423 -6.357 1.00 0.00 H new ATOM 0 HD2 PHE B 1 3.879 0.481 -6.633 1.00 0.00 H new ATOM 0 HE1 PHE B 1 5.592 -4.117 -7.435 1.00 0.00 H new ATOM 0 HE2 PHE B 1 2.426 -1.217 -7.723 1.00 0.00 H new ATOM 0 HZ PHE B 1 3.295 -3.505 -8.155 1.00 0.00 H new ATOM 333 N VAL B 2 5.965 1.510 -8.609 1.00 0.00 N ATOM 334 CA VAL B 2 5.410 2.430 -9.620 1.00 0.00 C ATOM 335 C VAL B 2 4.568 3.564 -9.010 1.00 0.00 C ATOM 336 O VAL B 2 3.753 3.351 -8.106 1.00 0.00 O ATOM 337 CB VAL B 2 4.674 1.657 -10.736 1.00 0.00 C ATOM 338 CG1 VAL B 2 3.319 1.080 -10.309 1.00 0.00 C ATOM 339 CG2 VAL B 2 4.472 2.519 -11.987 1.00 0.00 C ATOM 0 H VAL B 2 5.575 0.569 -8.657 1.00 0.00 H new ATOM 0 HA VAL B 2 6.255 2.935 -10.088 1.00 0.00 H new ATOM 0 HB VAL B 2 5.332 0.818 -10.962 1.00 0.00 H new ATOM 0 HG11 VAL B 2 2.867 0.553 -11.149 1.00 0.00 H new ATOM 0 HG12 VAL B 2 3.464 0.387 -9.481 1.00 0.00 H new ATOM 0 HG13 VAL B 2 2.662 1.890 -9.993 1.00 0.00 H new ATOM 0 HG21 VAL B 2 3.951 1.939 -12.748 1.00 0.00 H new ATOM 0 HG22 VAL B 2 3.880 3.398 -11.732 1.00 0.00 H new ATOM 0 HG23 VAL B 2 5.442 2.835 -12.372 1.00 0.00 H new ATOM 349 N ASN B 3 4.774 4.776 -9.532 1.00 0.00 N ATOM 350 CA ASN B 3 4.070 6.015 -9.182 1.00 0.00 C ATOM 351 C ASN B 3 2.590 6.002 -9.654 1.00 0.00 C ATOM 352 O ASN B 3 2.218 5.200 -10.512 1.00 0.00 O ATOM 353 CB ASN B 3 4.889 7.181 -9.775 1.00 0.00 C ATOM 354 CG ASN B 3 4.887 7.193 -11.299 1.00 0.00 C ATOM 355 OD1 ASN B 3 5.588 6.427 -11.945 1.00 0.00 O ATOM 356 ND2 ASN B 3 4.096 8.039 -11.921 1.00 0.00 N ATOM 0 H ASN B 3 5.479 4.929 -10.253 1.00 0.00 H new ATOM 0 HA ASN B 3 4.003 6.129 -8.100 1.00 0.00 H new ATOM 0 HB2 ASN B 3 4.485 8.125 -9.409 1.00 0.00 H new ATOM 0 HB3 ASN B 3 5.917 7.114 -9.419 1.00 0.00 H new ATOM 0 HD21 ASN B 3 4.068 8.056 -12.940 1.00 0.00 H new ATOM 0 HD22 ASN B 3 3.510 8.679 -11.384 1.00 0.00 H new ATOM 363 N GLN B 4 1.692 6.869 -9.177 1.00 0.00 N ATOM 364 CA GLN B 4 1.834 7.950 -8.186 1.00 0.00 C ATOM 365 C GLN B 4 2.063 7.438 -6.745 1.00 0.00 C ATOM 366 O GLN B 4 2.133 6.231 -6.502 1.00 0.00 O ATOM 367 CB GLN B 4 0.574 8.846 -8.251 1.00 0.00 C ATOM 368 CG GLN B 4 0.337 9.548 -9.606 1.00 0.00 C ATOM 369 CD GLN B 4 -0.333 8.697 -10.691 1.00 0.00 C ATOM 370 OE1 GLN B 4 -0.779 7.576 -10.485 1.00 0.00 O ATOM 371 NE2 GLN B 4 -0.433 9.203 -11.903 1.00 0.00 N ATOM 0 H GLN B 4 0.731 6.828 -9.515 1.00 0.00 H new ATOM 0 HA GLN B 4 2.728 8.519 -8.441 1.00 0.00 H new ATOM 0 HB2 GLN B 4 -0.299 8.236 -8.018 1.00 0.00 H new ATOM 0 HB3 GLN B 4 0.648 9.607 -7.474 1.00 0.00 H new ATOM 0 HG2 GLN B 4 -0.277 10.432 -9.433 1.00 0.00 H new ATOM 0 HG3 GLN B 4 1.297 9.897 -9.986 1.00 0.00 H new ATOM 0 HE21 GLN B 4 -0.068 10.135 -12.098 1.00 0.00 H new ATOM 0 HE22 GLN B 4 -0.875 8.662 -12.646 1.00 0.00 H new ATOM 380 N HIS B 5 2.194 8.364 -5.786 1.00 0.00 N ATOM 381 CA HIS B 5 2.296 8.093 -4.343 1.00 0.00 C ATOM 382 C HIS B 5 1.252 7.074 -3.873 1.00 0.00 C ATOM 383 O HIS B 5 0.063 7.192 -4.181 1.00 0.00 O ATOM 384 CB HIS B 5 2.118 9.402 -3.561 1.00 0.00 C ATOM 385 CG HIS B 5 3.218 10.400 -3.801 1.00 0.00 C ATOM 386 ND1 HIS B 5 3.488 11.051 -5.009 1.00 0.00 N ATOM 387 CD2 HIS B 5 4.150 10.775 -2.880 1.00 0.00 C ATOM 388 CE1 HIS B 5 4.578 11.803 -4.782 1.00 0.00 C ATOM 389 NE2 HIS B 5 4.985 11.671 -3.508 1.00 0.00 N ATOM 0 H HIS B 5 2.233 9.360 -6.000 1.00 0.00 H new ATOM 0 HA HIS B 5 3.283 7.669 -4.156 1.00 0.00 H new ATOM 0 HB2 HIS B 5 1.164 9.852 -3.835 1.00 0.00 H new ATOM 0 HB3 HIS B 5 2.070 9.176 -2.496 1.00 0.00 H new ATOM 0 HD2 HIS B 5 4.220 10.435 -1.857 1.00 0.00 H new ATOM 0 HE1 HIS B 5 5.060 12.427 -5.520 1.00 0.00 H new ATOM 0 HE2 HIS B 5 5.776 12.152 -3.080 1.00 0.00 H new ATOM 397 N LEU B 6 1.699 6.069 -3.117 1.00 0.00 N ATOM 398 CA LEU B 6 0.904 4.868 -2.854 1.00 0.00 C ATOM 399 C LEU B 6 -0.132 5.054 -1.726 1.00 0.00 C ATOM 400 O LEU B 6 -1.035 4.236 -1.594 1.00 0.00 O ATOM 401 CB LEU B 6 1.817 3.654 -2.600 1.00 0.00 C ATOM 402 CG LEU B 6 2.848 3.307 -3.696 1.00 0.00 C ATOM 403 CD1 LEU B 6 4.169 4.074 -3.561 1.00 0.00 C ATOM 404 CD2 LEU B 6 3.193 1.821 -3.592 1.00 0.00 C ATOM 0 H LEU B 6 2.617 6.064 -2.672 1.00 0.00 H new ATOM 0 HA LEU B 6 0.320 4.676 -3.754 1.00 0.00 H new ATOM 0 HB2 LEU B 6 2.358 3.826 -1.669 1.00 0.00 H new ATOM 0 HB3 LEU B 6 1.183 2.781 -2.443 1.00 0.00 H new ATOM 0 HG LEU B 6 2.388 3.578 -4.646 1.00 0.00 H new ATOM 0 HD11 LEU B 6 4.844 3.780 -4.364 1.00 0.00 H new ATOM 0 HD12 LEU B 6 3.976 5.145 -3.623 1.00 0.00 H new ATOM 0 HD13 LEU B 6 4.627 3.843 -2.599 1.00 0.00 H new ATOM 0 HD21 LEU B 6 3.921 1.562 -4.361 1.00 0.00 H new ATOM 0 HD22 LEU B 6 3.615 1.613 -2.608 1.00 0.00 H new ATOM 0 HD23 LEU B 6 2.290 1.227 -3.732 1.00 0.00 H new ATOM 416 N CYS B 7 -0.003 6.131 -0.945 1.00 0.00 N ATOM 417 CA CYS B 7 -0.750 6.548 0.253 1.00 0.00 C ATOM 418 C CYS B 7 -2.181 5.988 0.467 1.00 0.00 C ATOM 419 O CYS B 7 -2.519 5.586 1.584 1.00 0.00 O ATOM 420 CB CYS B 7 -0.799 8.082 0.184 1.00 0.00 C ATOM 421 SG CYS B 7 -1.317 8.942 1.691 1.00 0.00 S ATOM 0 H CYS B 7 0.718 6.819 -1.163 1.00 0.00 H new ATOM 0 HA CYS B 7 -0.220 6.128 1.108 1.00 0.00 H new ATOM 0 HB2 CYS B 7 0.192 8.443 -0.091 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -1.477 8.366 -0.621 1.00 0.00 H new ATOM 426 N GLY B 8 -3.032 5.982 -0.569 1.00 0.00 N ATOM 427 CA GLY B 8 -4.388 5.407 -0.545 1.00 0.00 C ATOM 428 C GLY B 8 -4.428 3.882 -0.748 1.00 0.00 C ATOM 429 O GLY B 8 -3.576 3.137 -0.258 1.00 0.00 O ATOM 0 H GLY B 8 -2.791 6.388 -1.473 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -4.856 5.648 0.409 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -4.986 5.882 -1.323 1.00 0.00 H new ATOM 433 N SER B 9 -5.422 3.401 -1.504 1.00 0.00 N ATOM 434 CA SER B 9 -5.587 1.972 -1.845 1.00 0.00 C ATOM 435 C SER B 9 -4.468 1.419 -2.746 1.00 0.00 C ATOM 436 O SER B 9 -4.240 0.210 -2.786 1.00 0.00 O ATOM 437 CB SER B 9 -6.939 1.745 -2.536 1.00 0.00 C ATOM 438 OG SER B 9 -8.003 2.244 -1.736 1.00 0.00 O ATOM 0 H SER B 9 -6.147 3.996 -1.904 1.00 0.00 H new ATOM 0 HA SER B 9 -5.537 1.432 -0.899 1.00 0.00 H new ATOM 0 HB2 SER B 9 -6.944 2.240 -3.507 1.00 0.00 H new ATOM 0 HB3 SER B 9 -7.084 0.681 -2.720 1.00 0.00 H new ATOM 0 HG SER B 9 -8.856 2.092 -2.194 1.00 0.00 H new ATOM 444 N HIS B 10 -3.738 2.299 -3.442 1.00 0.00 N ATOM 445 CA HIS B 10 -2.591 1.968 -4.302 1.00 0.00 C ATOM 446 C HIS B 10 -1.515 1.173 -3.542 1.00 0.00 C ATOM 447 O HIS B 10 -0.952 0.237 -4.105 1.00 0.00 O ATOM 448 CB HIS B 10 -2.070 3.291 -4.895 1.00 0.00 C ATOM 449 CG HIS B 10 -1.043 3.211 -6.007 1.00 0.00 C ATOM 450 ND1 HIS B 10 -1.122 3.917 -7.212 1.00 0.00 N ATOM 451 CD2 HIS B 10 0.167 2.580 -5.959 1.00 0.00 C ATOM 452 CE1 HIS B 10 0.042 3.704 -7.850 1.00 0.00 C ATOM 453 NE2 HIS B 10 0.838 2.908 -7.119 1.00 0.00 N ATOM 0 H HIS B 10 -3.936 3.299 -3.422 1.00 0.00 H new ATOM 0 HA HIS B 10 -2.893 1.305 -5.113 1.00 0.00 H new ATOM 0 HB2 HIS B 10 -2.927 3.850 -5.270 1.00 0.00 H new ATOM 0 HB3 HIS B 10 -1.639 3.876 -4.082 1.00 0.00 H new ATOM 0 HD2 HIS B 10 0.530 1.945 -5.164 1.00 0.00 H new ATOM 0 HE1 HIS B 10 0.300 4.115 -8.815 1.00 0.00 H new ATOM 0 HE2 HIS B 10 1.776 2.599 -7.376 1.00 0.00 H new ATOM 461 N LEU B 11 -1.278 1.464 -2.256 1.00 0.00 N ATOM 462 CA LEU B 11 -0.326 0.732 -1.412 1.00 0.00 C ATOM 463 C LEU B 11 -0.730 -0.733 -1.224 1.00 0.00 C ATOM 464 O LEU B 11 0.050 -1.618 -1.564 1.00 0.00 O ATOM 465 CB LEU B 11 -0.153 1.464 -0.064 1.00 0.00 C ATOM 466 CG LEU B 11 0.780 0.761 0.941 1.00 0.00 C ATOM 467 CD1 LEU B 11 2.180 0.517 0.375 1.00 0.00 C ATOM 468 CD2 LEU B 11 0.910 1.621 2.197 1.00 0.00 C ATOM 0 H LEU B 11 -1.749 2.225 -1.767 1.00 0.00 H new ATOM 0 HA LEU B 11 0.639 0.713 -1.919 1.00 0.00 H new ATOM 0 HB2 LEU B 11 0.233 2.465 -0.258 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.134 1.584 0.396 1.00 0.00 H new ATOM 0 HG LEU B 11 0.335 -0.208 1.167 1.00 0.00 H new ATOM 0 HD11 LEU B 11 2.794 0.019 1.126 1.00 0.00 H new ATOM 0 HD12 LEU B 11 2.109 -0.113 -0.512 1.00 0.00 H new ATOM 0 HD13 LEU B 11 2.635 1.470 0.107 1.00 0.00 H new ATOM 0 HD21 LEU B 11 1.569 1.126 2.910 1.00 0.00 H new ATOM 0 HD22 LEU B 11 1.326 2.593 1.931 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -0.073 1.759 2.647 1.00 0.00 H new ATOM 480 N VAL B 12 -1.938 -1.014 -0.725 1.00 0.00 N ATOM 481 CA VAL B 12 -2.373 -2.390 -0.450 1.00 0.00 C ATOM 482 C VAL B 12 -2.531 -3.216 -1.729 1.00 0.00 C ATOM 483 O VAL B 12 -2.211 -4.404 -1.731 1.00 0.00 O ATOM 484 CB VAL B 12 -3.643 -2.420 0.417 1.00 0.00 C ATOM 485 CG1 VAL B 12 -3.361 -1.801 1.789 1.00 0.00 C ATOM 486 CG2 VAL B 12 -4.856 -1.707 -0.193 1.00 0.00 C ATOM 0 H VAL B 12 -2.636 -0.304 -0.502 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.578 -2.864 0.126 1.00 0.00 H new ATOM 0 HB VAL B 12 -3.903 -3.476 0.495 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -4.268 -1.828 2.394 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -2.575 -2.367 2.289 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -3.040 -0.767 1.663 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -5.703 -1.781 0.489 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -4.615 -0.657 -0.360 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -5.114 -2.175 -1.143 1.00 0.00 H new ATOM 496 N GLU B 13 -2.913 -2.584 -2.843 1.00 0.00 N ATOM 497 CA GLU B 13 -2.871 -3.204 -4.175 1.00 0.00 C ATOM 498 C GLU B 13 -1.433 -3.547 -4.604 1.00 0.00 C ATOM 499 O GLU B 13 -1.184 -4.644 -5.107 1.00 0.00 O ATOM 500 CB GLU B 13 -3.513 -2.271 -5.216 1.00 0.00 C ATOM 501 CG GLU B 13 -5.040 -2.156 -5.087 1.00 0.00 C ATOM 502 CD GLU B 13 -5.756 -3.452 -5.513 1.00 0.00 C ATOM 503 OE1 GLU B 13 -5.971 -3.658 -6.733 1.00 0.00 O ATOM 504 OE2 GLU B 13 -6.121 -4.270 -4.634 1.00 0.00 O1- ATOM 0 H GLU B 13 -3.261 -1.625 -2.849 1.00 0.00 H new ATOM 0 HA GLU B 13 -3.435 -4.135 -4.118 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -3.074 -1.278 -5.120 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -3.268 -2.633 -6.215 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -5.300 -1.921 -4.055 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -5.394 -1.328 -5.701 1.00 0.00 H new ATOM 511 N ALA B 14 -0.471 -2.648 -4.367 1.00 0.00 N ATOM 512 CA ALA B 14 0.939 -2.869 -4.675 1.00 0.00 C ATOM 513 C ALA B 14 1.583 -3.965 -3.806 1.00 0.00 C ATOM 514 O ALA B 14 2.408 -4.724 -4.315 1.00 0.00 O ATOM 515 CB ALA B 14 1.688 -1.541 -4.551 1.00 0.00 C ATOM 0 H ALA B 14 -0.657 -1.736 -3.950 1.00 0.00 H new ATOM 0 HA ALA B 14 1.008 -3.237 -5.699 1.00 0.00 H new ATOM 0 HB1 ALA B 14 2.743 -1.695 -4.779 1.00 0.00 H new ATOM 0 HB2 ALA B 14 1.267 -0.819 -5.251 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.589 -1.161 -3.534 1.00 0.00 H new ATOM 521 N LEU B 15 1.183 -4.127 -2.537 1.00 0.00 N ATOM 522 CA LEU B 15 1.682 -5.221 -1.689 1.00 0.00 C ATOM 523 C LEU B 15 1.394 -6.598 -2.316 1.00 0.00 C ATOM 524 O LEU B 15 2.296 -7.434 -2.389 1.00 0.00 O ATOM 525 CB LEU B 15 1.105 -5.137 -0.261 1.00 0.00 C ATOM 526 CG LEU B 15 1.445 -3.878 0.565 1.00 0.00 C ATOM 527 CD1 LEU B 15 0.963 -4.072 2.001 1.00 0.00 C ATOM 528 CD2 LEU B 15 2.933 -3.535 0.557 1.00 0.00 C ATOM 0 H LEU B 15 0.513 -3.513 -2.073 1.00 0.00 H new ATOM 0 HA LEU B 15 2.764 -5.106 -1.620 1.00 0.00 H new ATOM 0 HB2 LEU B 15 0.020 -5.213 -0.330 1.00 0.00 H new ATOM 0 HB3 LEU B 15 1.450 -6.009 0.295 1.00 0.00 H new ATOM 0 HG LEU B 15 0.932 -3.038 0.097 1.00 0.00 H new ATOM 0 HD11 LEU B 15 1.201 -3.185 2.588 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -0.115 -4.231 2.005 1.00 0.00 H new ATOM 0 HD13 LEU B 15 1.459 -4.939 2.437 1.00 0.00 H new ATOM 0 HD21 LEU B 15 3.103 -2.640 1.156 1.00 0.00 H new ATOM 0 HD22 LEU B 15 3.500 -4.366 0.977 1.00 0.00 H new ATOM 0 HD23 LEU B 15 3.259 -3.354 -0.467 1.00 0.00 H new ATOM 540 N TYR B 16 0.191 -6.809 -2.864 1.00 0.00 N ATOM 541 CA TYR B 16 -0.184 -8.040 -3.581 1.00 0.00 C ATOM 542 C TYR B 16 0.593 -8.276 -4.893 1.00 0.00 C ATOM 543 O TYR B 16 0.656 -9.411 -5.372 1.00 0.00 O ATOM 544 CB TYR B 16 -1.697 -8.040 -3.846 1.00 0.00 C ATOM 545 CG TYR B 16 -2.503 -8.519 -2.656 1.00 0.00 C ATOM 546 CD1 TYR B 16 -2.451 -9.880 -2.298 1.00 0.00 C ATOM 547 CD2 TYR B 16 -3.282 -7.622 -1.901 1.00 0.00 C ATOM 548 CE1 TYR B 16 -3.165 -10.343 -1.181 1.00 0.00 C ATOM 549 CE2 TYR B 16 -3.995 -8.082 -0.777 1.00 0.00 C ATOM 550 CZ TYR B 16 -3.940 -9.446 -0.413 1.00 0.00 C ATOM 551 OH TYR B 16 -4.638 -9.885 0.670 1.00 0.00 O ATOM 0 H TYR B 16 -0.562 -6.122 -2.823 1.00 0.00 H new ATOM 0 HA TYR B 16 0.092 -8.869 -2.930 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -2.014 -7.032 -4.111 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -1.911 -8.678 -4.704 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -1.861 -10.569 -2.884 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -3.333 -6.581 -2.184 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -3.121 -11.387 -0.909 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -4.585 -7.391 -0.193 1.00 0.00 H new ATOM 0 HH TYR B 16 -5.114 -9.132 1.080 1.00 0.00 H new ATOM 561 N LEU B 17 1.211 -7.238 -5.472 1.00 0.00 N ATOM 562 CA LEU B 17 2.093 -7.342 -6.645 1.00 0.00 C ATOM 563 C LEU B 17 3.555 -7.670 -6.273 1.00 0.00 C ATOM 564 O LEU B 17 4.338 -8.057 -7.142 1.00 0.00 O ATOM 565 CB LEU B 17 2.005 -6.041 -7.469 1.00 0.00 C ATOM 566 CG LEU B 17 0.617 -5.728 -8.059 1.00 0.00 C ATOM 567 CD1 LEU B 17 0.623 -4.364 -8.751 1.00 0.00 C ATOM 568 CD2 LEU B 17 0.174 -6.773 -9.088 1.00 0.00 C ATOM 0 H LEU B 17 1.110 -6.282 -5.132 1.00 0.00 H new ATOM 0 HA LEU B 17 1.746 -8.181 -7.248 1.00 0.00 H new ATOM 0 HB2 LEU B 17 2.308 -5.208 -6.835 1.00 0.00 H new ATOM 0 HB3 LEU B 17 2.724 -6.098 -8.286 1.00 0.00 H new ATOM 0 HG LEU B 17 -0.080 -5.735 -7.221 1.00 0.00 H new ATOM 0 HD11 LEU B 17 -0.366 -4.160 -9.162 1.00 0.00 H new ATOM 0 HD12 LEU B 17 0.882 -3.590 -8.028 1.00 0.00 H new ATOM 0 HD13 LEU B 17 1.357 -4.368 -9.557 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -0.810 -6.508 -9.475 1.00 0.00 H new ATOM 0 HD22 LEU B 17 0.891 -6.802 -9.909 1.00 0.00 H new ATOM 0 HD23 LEU B 17 0.126 -7.753 -8.614 1.00 0.00 H new ATOM 580 N VAL B 18 3.921 -7.534 -4.992 1.00 0.00 N ATOM 581 CA VAL B 18 5.287 -7.722 -4.460 1.00 0.00 C ATOM 582 C VAL B 18 5.421 -9.009 -3.639 1.00 0.00 C ATOM 583 O VAL B 18 6.462 -9.667 -3.695 1.00 0.00 O ATOM 584 CB VAL B 18 5.689 -6.471 -3.651 1.00 0.00 C ATOM 585 CG1 VAL B 18 7.036 -6.578 -2.928 1.00 0.00 C ATOM 586 CG2 VAL B 18 5.787 -5.286 -4.614 1.00 0.00 C ATOM 0 H VAL B 18 3.252 -7.280 -4.265 1.00 0.00 H new ATOM 0 HA VAL B 18 5.976 -7.839 -5.297 1.00 0.00 H new ATOM 0 HB VAL B 18 4.923 -6.352 -2.885 1.00 0.00 H new ATOM 0 HG11 VAL B 18 7.233 -5.652 -2.387 1.00 0.00 H new ATOM 0 HG12 VAL B 18 7.006 -7.410 -2.225 1.00 0.00 H new ATOM 0 HG13 VAL B 18 7.828 -6.748 -3.657 1.00 0.00 H new ATOM 0 HG21 VAL B 18 6.070 -4.390 -4.061 1.00 0.00 H new ATOM 0 HG22 VAL B 18 6.539 -5.496 -5.374 1.00 0.00 H new ATOM 0 HG23 VAL B 18 4.821 -5.126 -5.093 1.00 0.00 H new ATOM 596 N CYS B 19 4.363 -9.400 -2.925 1.00 0.00 N ATOM 597 CA CYS B 19 4.308 -10.571 -2.055 1.00 0.00 C ATOM 598 C CYS B 19 2.958 -11.306 -2.144 1.00 0.00 C ATOM 599 O CYS B 19 1.890 -10.711 -2.304 1.00 0.00 O ATOM 600 CB CYS B 19 4.573 -10.134 -0.610 1.00 0.00 C ATOM 601 SG CYS B 19 6.263 -9.587 -0.260 1.00 0.00 S ATOM 0 H CYS B 19 3.483 -8.884 -2.940 1.00 0.00 H new ATOM 0 HA CYS B 19 5.074 -11.272 -2.387 1.00 0.00 H new ATOM 0 HB2 CYS B 19 3.888 -9.323 -0.363 1.00 0.00 H new ATOM 0 HB3 CYS B 19 4.334 -10.966 0.053 1.00 0.00 H new ATOM 606 N GLY B 20 3.036 -12.624 -1.980 1.00 0.00 N ATOM 607 CA GLY B 20 1.922 -13.576 -1.885 1.00 0.00 C ATOM 608 C GLY B 20 2.428 -15.020 -1.718 1.00 0.00 C ATOM 609 O GLY B 20 3.628 -15.278 -1.823 1.00 0.00 O ATOM 0 H GLY B 20 3.939 -13.092 -1.904 1.00 0.00 H new ATOM 0 HA2 GLY B 20 1.287 -13.312 -1.039 1.00 0.00 H new ATOM 0 HA3 GLY B 20 1.305 -13.507 -2.781 1.00 0.00 H new