USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 307 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: B 9 SER OG : rot 180:sc= -0.186 USER MOD Set 1.2: B 10 HIS : no HD1:sc= -0.423 K(o=-0.61,f=0.46) USER MOD Set 2.1: B 4 GLN : amide:sc= -0.782 K(o=-0.79,f=-0.15) USER MOD Set 2.2: B 5 HIS : no HD1:sc=-0.00536 K(o=-0.79,f=-0.15) USER MOD Set 3.1: A 8 THR OG1 : rot -130:sc= 0.281 USER MOD Set 3.2: A 9 SER OG : rot 180:sc= 0.0611 USER MOD Set 3.3: A 15 GLN : amide:sc= 0.432 X(o=0.77,f=0.39) USER MOD Single : A 5 GLN : amide:sc= 0.0903 K(o=0.09,f=-7.2!) 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 18 ASN : amide:sc= -1.5 K(o=-1.5,f=-0.36) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.441 K(o=-0.44,f=-2.4!) USER MOD Single : B 1 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 3 ASN : amide:sc= -0.441 K(o=-0.44,f=-1) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 60 N GLN A 5 -8.256 6.106 -7.413 1.00 0.00 N ATOM 61 CA GLN A 5 -8.209 7.536 -6.940 1.00 0.00 C ATOM 62 C GLN A 5 -6.695 7.766 -6.755 1.00 0.00 C ATOM 63 O GLN A 5 -5.931 6.815 -6.759 1.00 0.00 O ATOM 64 CB GLN A 5 -8.968 7.760 -5.556 1.00 0.00 C ATOM 65 CG GLN A 5 -9.052 9.282 -5.138 1.00 0.00 C ATOM 66 CD GLN A 5 -9.408 10.239 -6.300 1.00 0.00 C ATOM 67 OE1 GLN A 5 -8.587 10.549 -7.137 1.00 0.00 O ATOM 68 NE2 GLN A 5 -10.610 10.737 -6.396 1.00 0.00 N ATOM 0 HA GLN A 5 -8.699 8.217 -7.636 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -9.976 7.353 -5.631 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -8.456 7.201 -4.772 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -9.798 9.391 -4.351 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -8.095 9.584 -4.713 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -11.320 10.493 -5.705 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -10.840 11.371 -7.162 1.00 0.00 H new ATOM 77 N CYS A 6 -6.284 8.998 -6.589 1.00 0.00 N ATOM 78 CA CYS A 6 -4.824 9.277 -6.423 1.00 0.00 C ATOM 79 C CYS A 6 -4.479 9.675 -4.990 1.00 0.00 C ATOM 80 O CYS A 6 -5.233 10.369 -4.329 1.00 0.00 O ATOM 81 CB CYS A 6 -4.446 10.406 -7.381 1.00 0.00 C ATOM 82 SG CYS A 6 -5.053 10.318 -9.085 1.00 0.00 S ATOM 0 H CYS A 6 -6.891 9.817 -6.561 1.00 0.00 H new ATOM 0 HA CYS A 6 -4.263 8.370 -6.647 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -4.800 11.342 -6.949 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -3.358 10.462 -7.417 1.00 0.00 H new ATOM 87 N CYS A 7 -3.323 9.207 -4.581 1.00 0.00 N ATOM 88 CA CYS A 7 -2.734 9.434 -3.224 1.00 0.00 C ATOM 89 C CYS A 7 -3.886 9.211 -2.212 1.00 0.00 C ATOM 90 O CYS A 7 -4.074 9.934 -1.256 1.00 0.00 O ATOM 91 CB CYS A 7 -2.158 10.895 -3.191 1.00 0.00 C ATOM 92 SG CYS A 7 -0.467 11.176 -2.598 1.00 0.00 S ATOM 0 H CYS A 7 -2.726 8.637 -5.180 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.915 8.759 -2.977 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.219 11.293 -4.204 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.825 11.495 -2.572 1.00 0.00 H new ATOM 97 N THR A 8 -4.596 8.159 -2.550 1.00 0.00 N ATOM 98 CA THR A 8 -5.793 7.596 -1.849 1.00 0.00 C ATOM 99 C THR A 8 -6.223 8.181 -0.501 1.00 0.00 C ATOM 100 O THR A 8 -7.363 8.563 -0.327 1.00 0.00 O ATOM 101 CB THR A 8 -5.542 6.081 -1.687 1.00 0.00 C ATOM 102 OG1 THR A 8 -4.298 5.998 -0.993 1.00 0.00 O ATOM 103 CG2 THR A 8 -5.249 5.425 -3.054 1.00 0.00 C ATOM 0 H THR A 8 -4.358 7.614 -3.379 1.00 0.00 H new ATOM 0 HA THR A 8 -6.633 7.871 -2.487 1.00 0.00 H new ATOM 0 HB THR A 8 -6.398 5.607 -1.207 1.00 0.00 H new ATOM 0 HG1 THR A 8 -3.703 5.376 -1.461 1.00 0.00 H new ATOM 0 HG21 THR A 8 -5.075 4.358 -2.916 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.101 5.571 -3.718 1.00 0.00 H new ATOM 0 HG23 THR A 8 -4.363 5.883 -3.495 1.00 0.00 H new ATOM 111 N SER A 9 -5.289 8.218 0.406 1.00 0.00 N ATOM 112 CA SER A 9 -5.559 8.756 1.769 1.00 0.00 C ATOM 113 C SER A 9 -4.369 9.546 2.302 1.00 0.00 C ATOM 114 O SER A 9 -4.458 10.733 2.548 1.00 0.00 O ATOM 115 CB SER A 9 -5.908 7.533 2.665 1.00 0.00 C ATOM 116 OG SER A 9 -4.869 6.585 2.444 1.00 0.00 O ATOM 0 H SER A 9 -4.334 7.893 0.259 1.00 0.00 H new ATOM 0 HA SER A 9 -6.388 9.463 1.757 1.00 0.00 H new ATOM 0 HB2 SER A 9 -5.960 7.819 3.715 1.00 0.00 H new ATOM 0 HB3 SER A 9 -6.880 7.118 2.399 1.00 0.00 H new ATOM 0 HG SER A 9 -5.034 5.786 2.987 1.00 0.00 H new ATOM 122 N ILE A 10 -3.289 8.827 2.461 1.00 0.00 N ATOM 123 CA ILE A 10 -2.019 9.419 2.981 1.00 0.00 C ATOM 124 C ILE A 10 -0.818 8.938 2.135 1.00 0.00 C ATOM 125 O ILE A 10 0.299 9.241 2.498 1.00 0.00 O ATOM 126 CB ILE A 10 -1.834 8.982 4.479 1.00 0.00 C ATOM 127 CG1 ILE A 10 -3.220 9.000 5.204 1.00 0.00 C ATOM 128 CG2 ILE A 10 -0.867 9.981 5.186 1.00 0.00 C ATOM 129 CD1 ILE A 10 -3.092 8.608 6.689 1.00 0.00 C ATOM 0 H ILE A 10 -3.232 7.831 2.247 1.00 0.00 H new ATOM 0 HA ILE A 10 -2.069 10.506 2.917 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.418 7.975 4.519 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.658 9.995 5.127 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.901 8.312 4.703 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.734 9.684 6.226 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.098 9.973 4.680 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.289 10.985 5.147 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -4.076 8.632 7.158 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.678 7.602 6.766 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.431 9.312 7.195 1.00 0.00 H new ATOM 141 N CYS A 11 -1.070 8.227 1.049 1.00 0.00 N ATOM 142 CA CYS A 11 0.037 7.701 0.156 1.00 0.00 C ATOM 143 C CYS A 11 1.366 7.494 0.933 1.00 0.00 C ATOM 144 O CYS A 11 2.374 8.124 0.672 1.00 0.00 O ATOM 145 CB CYS A 11 0.205 8.717 -1.010 1.00 0.00 C ATOM 146 SG CYS A 11 -0.287 10.435 -0.728 1.00 0.00 S ATOM 0 H CYS A 11 -2.010 7.984 0.737 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.228 6.717 -0.230 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.255 8.716 -1.303 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.364 8.343 -1.861 1.00 0.00 H new ATOM 151 N SER A 12 1.284 6.582 1.882 1.00 0.00 N ATOM 152 CA SER A 12 2.441 6.222 2.764 1.00 0.00 C ATOM 153 C SER A 12 2.747 4.709 2.740 1.00 0.00 C ATOM 154 O SER A 12 1.861 3.883 2.675 1.00 0.00 O ATOM 155 CB SER A 12 2.105 6.678 4.204 1.00 0.00 C ATOM 156 OG SER A 12 0.963 5.926 4.583 1.00 0.00 O ATOM 0 H SER A 12 0.433 6.058 2.084 1.00 0.00 H new ATOM 0 HA SER A 12 3.335 6.725 2.395 1.00 0.00 H new ATOM 0 HB2 SER A 12 2.940 6.491 4.880 1.00 0.00 H new ATOM 0 HB3 SER A 12 1.900 7.748 4.239 1.00 0.00 H new ATOM 0 HG SER A 12 0.699 6.170 5.495 1.00 0.00 H new ATOM 162 N LEU A 13 4.019 4.427 2.795 1.00 0.00 N ATOM 163 CA LEU A 13 4.572 3.030 2.790 1.00 0.00 C ATOM 164 C LEU A 13 3.910 1.911 3.599 1.00 0.00 C ATOM 165 O LEU A 13 3.849 0.792 3.133 1.00 0.00 O ATOM 166 CB LEU A 13 6.092 3.095 3.182 1.00 0.00 C ATOM 167 CG LEU A 13 6.503 4.121 4.289 1.00 0.00 C ATOM 168 CD1 LEU A 13 6.137 3.644 5.720 1.00 0.00 C ATOM 169 CD2 LEU A 13 8.036 4.279 4.238 1.00 0.00 C ATOM 0 H LEU A 13 4.741 5.146 2.846 1.00 0.00 H new ATOM 0 HA LEU A 13 4.354 2.716 1.769 1.00 0.00 H new ATOM 0 HB2 LEU A 13 6.398 2.102 3.511 1.00 0.00 H new ATOM 0 HB3 LEU A 13 6.663 3.323 2.282 1.00 0.00 H new ATOM 0 HG LEU A 13 5.968 5.050 4.093 1.00 0.00 H new ATOM 0 HD11 LEU A 13 6.447 4.397 6.445 1.00 0.00 H new ATOM 0 HD12 LEU A 13 5.059 3.495 5.789 1.00 0.00 H new ATOM 0 HD13 LEU A 13 6.648 2.705 5.932 1.00 0.00 H new ATOM 0 HD21 LEU A 13 8.354 4.990 5.000 1.00 0.00 H new ATOM 0 HD22 LEU A 13 8.508 3.314 4.423 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.332 4.645 3.255 1.00 0.00 H new ATOM 181 N TYR A 14 3.430 2.212 4.769 1.00 0.00 N ATOM 182 CA TYR A 14 2.773 1.153 5.610 1.00 0.00 C ATOM 183 C TYR A 14 1.558 0.597 4.848 1.00 0.00 C ATOM 184 O TYR A 14 1.181 -0.547 5.004 1.00 0.00 O ATOM 185 CB TYR A 14 2.341 1.774 6.957 1.00 0.00 C ATOM 186 CG TYR A 14 2.559 0.742 8.079 1.00 0.00 C ATOM 187 CD1 TYR A 14 1.863 -0.456 8.110 1.00 0.00 C ATOM 188 CD2 TYR A 14 3.478 0.999 9.084 1.00 0.00 C ATOM 189 CE1 TYR A 14 2.079 -1.371 9.120 1.00 0.00 C ATOM 190 CE2 TYR A 14 3.692 0.082 10.094 1.00 0.00 C ATOM 191 CZ TYR A 14 2.993 -1.109 10.116 1.00 0.00 C ATOM 192 OH TYR A 14 3.213 -2.016 11.132 1.00 0.00 O ATOM 0 H TYR A 14 3.459 3.142 5.188 1.00 0.00 H new ATOM 0 HA TYR A 14 3.467 0.336 5.810 1.00 0.00 H new ATOM 0 HB2 TYR A 14 2.919 2.676 7.158 1.00 0.00 H new ATOM 0 HB3 TYR A 14 1.293 2.070 6.916 1.00 0.00 H new ATOM 0 HD1 TYR A 14 1.144 -0.676 7.335 1.00 0.00 H new ATOM 0 HD2 TYR A 14 4.032 1.926 9.077 1.00 0.00 H new ATOM 0 HE1 TYR A 14 1.527 -2.299 9.129 1.00 0.00 H new ATOM 0 HE2 TYR A 14 4.410 0.297 10.871 1.00 0.00 H new ATOM 0 HH TYR A 14 3.892 -1.663 11.744 1.00 0.00 H new ATOM 202 N GLN A 15 0.978 1.447 4.038 1.00 0.00 N ATOM 203 CA GLN A 15 -0.203 1.044 3.236 1.00 0.00 C ATOM 204 C GLN A 15 0.290 -0.004 2.224 1.00 0.00 C ATOM 205 O GLN A 15 -0.435 -0.936 1.931 1.00 0.00 O ATOM 206 CB GLN A 15 -0.772 2.320 2.541 1.00 0.00 C ATOM 207 CG GLN A 15 -2.036 2.022 1.727 1.00 0.00 C ATOM 208 CD GLN A 15 -2.337 3.236 0.828 1.00 0.00 C ATOM 209 OE1 GLN A 15 -1.618 3.506 -0.115 1.00 0.00 O ATOM 210 NE2 GLN A 15 -3.371 3.989 1.074 1.00 0.00 N ATOM 0 H GLN A 15 1.280 2.412 3.901 1.00 0.00 H new ATOM 0 HA GLN A 15 -1.003 0.610 3.835 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.998 3.073 3.296 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.011 2.744 1.885 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -1.894 1.128 1.120 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -2.877 1.825 2.392 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -3.983 3.774 1.862 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -3.569 4.793 0.479 1.00 0.00 H new ATOM 219 N LEU A 16 1.504 0.143 1.733 1.00 0.00 N ATOM 220 CA LEU A 16 2.012 -0.852 0.743 1.00 0.00 C ATOM 221 C LEU A 16 2.471 -2.093 1.529 1.00 0.00 C ATOM 222 O LEU A 16 2.520 -3.187 1.001 1.00 0.00 O ATOM 223 CB LEU A 16 3.196 -0.230 -0.042 1.00 0.00 C ATOM 224 CG LEU A 16 2.837 1.168 -0.667 1.00 0.00 C ATOM 225 CD1 LEU A 16 4.123 1.726 -1.320 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.758 1.053 -1.757 1.00 0.00 C ATOM 0 H LEU A 16 2.149 0.896 1.973 1.00 0.00 H new ATOM 0 HA LEU A 16 1.239 -1.132 0.027 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.051 -0.117 0.625 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.499 -0.912 -0.836 1.00 0.00 H new ATOM 0 HG LEU A 16 2.452 1.815 0.121 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.912 2.698 -1.766 1.00 0.00 H new ATOM 0 HD12 LEU A 16 4.898 1.835 -0.562 1.00 0.00 H new ATOM 0 HD13 LEU A 16 4.466 1.039 -2.094 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.542 2.042 -2.161 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.117 0.405 -2.557 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.850 0.630 -1.327 1.00 0.00 H new ATOM 238 N GLU A 17 2.801 -1.881 2.780 1.00 0.00 N ATOM 239 CA GLU A 17 3.259 -3.000 3.659 1.00 0.00 C ATOM 240 C GLU A 17 2.071 -3.918 4.010 1.00 0.00 C ATOM 241 O GLU A 17 2.264 -5.000 4.530 1.00 0.00 O ATOM 242 CB GLU A 17 3.891 -2.377 4.916 1.00 0.00 C ATOM 243 CG GLU A 17 5.299 -1.813 4.544 1.00 0.00 C ATOM 244 CD GLU A 17 5.858 -0.904 5.665 1.00 0.00 C ATOM 245 OE1 GLU A 17 5.727 -1.279 6.820 1.00 0.00 O ATOM 246 OE2 GLU A 17 6.395 0.132 5.302 1.00 0.00 O ATOM 0 H GLU A 17 2.772 -0.968 3.234 1.00 0.00 H new ATOM 0 HA GLU A 17 3.999 -3.620 3.152 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.255 -1.580 5.303 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.980 -3.125 5.704 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.988 -2.639 4.366 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.232 -1.248 3.615 1.00 0.00 H new ATOM 253 N ASN A 18 0.875 -3.457 3.707 1.00 0.00 N ATOM 254 CA ASN A 18 -0.362 -4.261 3.991 1.00 0.00 C ATOM 255 C ASN A 18 -0.346 -5.508 3.069 1.00 0.00 C ATOM 256 O ASN A 18 -1.069 -6.460 3.283 1.00 0.00 O ATOM 257 CB ASN A 18 -1.611 -3.396 3.679 1.00 0.00 C ATOM 258 CG ASN A 18 -2.942 -4.160 3.841 1.00 0.00 C ATOM 259 OD1 ASN A 18 -3.961 -3.753 3.319 1.00 0.00 O ATOM 260 ND2 ASN A 18 -3.005 -5.256 4.547 1.00 0.00 N ATOM 0 H ASN A 18 0.703 -2.551 3.272 1.00 0.00 H new ATOM 0 HA ASN A 18 -0.392 -4.568 5.037 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -1.616 -2.528 4.338 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -1.538 -3.021 2.658 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -3.893 -5.747 4.649 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -2.166 -5.622 4.997 1.00 0.00 H new ATOM 267 N TYR A 19 0.493 -5.455 2.064 1.00 0.00 N ATOM 268 CA TYR A 19 0.612 -6.585 1.090 1.00 0.00 C ATOM 269 C TYR A 19 1.825 -7.479 1.385 1.00 0.00 C ATOM 270 O TYR A 19 1.962 -8.535 0.798 1.00 0.00 O ATOM 271 CB TYR A 19 0.698 -5.962 -0.308 1.00 0.00 C ATOM 272 CG TYR A 19 -0.594 -5.140 -0.520 1.00 0.00 C ATOM 273 CD1 TYR A 19 -1.727 -5.735 -1.038 1.00 0.00 C ATOM 274 CD2 TYR A 19 -0.652 -3.801 -0.181 1.00 0.00 C ATOM 275 CE1 TYR A 19 -2.887 -5.009 -1.216 1.00 0.00 C ATOM 276 CE2 TYR A 19 -1.812 -3.069 -0.360 1.00 0.00 C ATOM 277 CZ TYR A 19 -2.943 -3.669 -0.880 1.00 0.00 C ATOM 278 OH TYR A 19 -4.108 -2.944 -1.068 1.00 0.00 O ATOM 0 H TYR A 19 1.110 -4.665 1.874 1.00 0.00 H new ATOM 0 HA TYR A 19 -0.255 -7.240 1.168 1.00 0.00 H new ATOM 0 HB2 TYR A 19 1.578 -5.325 -0.392 1.00 0.00 H new ATOM 0 HB3 TYR A 19 0.791 -6.736 -1.070 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -1.705 -6.781 -1.307 1.00 0.00 H new ATOM 0 HD2 TYR A 19 0.222 -3.319 0.230 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -3.762 -5.494 -1.623 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -1.834 -2.023 -0.092 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.968 -2.019 -0.777 1.00 0.00 H new ATOM 288 N CYS A 20 2.660 -7.027 2.288 1.00 0.00 N ATOM 289 CA CYS A 20 3.883 -7.800 2.681 1.00 0.00 C ATOM 290 C CYS A 20 3.676 -8.513 4.037 1.00 0.00 C ATOM 291 O CYS A 20 4.110 -9.641 4.166 1.00 0.00 O ATOM 292 CB CYS A 20 5.090 -6.826 2.740 1.00 0.00 C ATOM 293 SG CYS A 20 5.970 -6.528 1.187 1.00 0.00 S ATOM 0 H CYS A 20 2.545 -6.140 2.778 1.00 0.00 H new ATOM 0 HA CYS A 20 4.078 -8.575 1.939 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.736 -5.868 3.120 1.00 0.00 H new ATOM 0 HB3 CYS A 20 5.804 -7.213 3.467 1.00 0.00 H new ATOM 298 N ASN A 21 3.048 -7.889 5.013 1.00 0.00 N ATOM 299 CA ASN A 21 2.833 -8.578 6.337 1.00 0.00 C ATOM 300 C ASN A 21 1.338 -8.618 6.668 1.00 0.00 C ATOM 301 O ASN A 21 0.475 -8.326 5.862 1.00 0.00 O ATOM 302 CB ASN A 21 3.603 -7.823 7.488 1.00 0.00 C ATOM 303 CG ASN A 21 3.068 -6.410 7.780 1.00 0.00 C ATOM 304 OD1 ASN A 21 1.914 -6.221 8.113 1.00 0.00 O ATOM 305 ND2 ASN A 21 3.878 -5.393 7.671 1.00 0.00 N ATOM 0 H ASN A 21 2.677 -6.941 4.953 1.00 0.00 H new ATOM 0 HA ASN A 21 3.219 -9.595 6.261 1.00 0.00 H new ATOM 0 HB2 ASN A 21 3.545 -8.417 8.400 1.00 0.00 H new ATOM 0 HB3 ASN A 21 4.657 -7.753 7.220 1.00 0.00 H new ATOM 0 HD21 ASN A 21 3.541 -4.450 7.865 1.00 0.00 H new ATOM 0 HD22 ASN A 21 4.848 -5.541 7.392 1.00 0.00 H new ATOM 313 N PHE B 1 6.109 9.555 3.320 1.00 0.00 N ATOM 314 CA PHE B 1 4.859 10.181 2.794 1.00 0.00 C ATOM 315 C PHE B 1 5.192 11.358 1.862 1.00 0.00 C ATOM 316 O PHE B 1 5.815 12.316 2.270 1.00 0.00 O ATOM 317 CB PHE B 1 4.011 10.623 4.026 1.00 0.00 C ATOM 318 CG PHE B 1 3.017 11.758 3.745 1.00 0.00 C ATOM 319 CD1 PHE B 1 2.102 11.679 2.710 1.00 0.00 C ATOM 320 CD2 PHE B 1 3.028 12.880 4.555 1.00 0.00 C ATOM 321 CE1 PHE B 1 1.211 12.706 2.490 1.00 0.00 C ATOM 322 CE2 PHE B 1 2.136 13.908 4.334 1.00 0.00 C ATOM 323 CZ PHE B 1 1.227 13.820 3.300 1.00 0.00 C ATOM 0 H1 PHE B 1 5.863 8.763 3.947 1.00 0.00 H new ATOM 0 H2 PHE B 1 6.682 9.204 2.526 1.00 0.00 H new ATOM 0 H3 PHE B 1 6.654 10.262 3.853 1.00 0.00 H new ATOM 0 HA PHE B 1 4.287 9.474 2.193 1.00 0.00 H new ATOM 0 HB2 PHE B 1 3.460 9.760 4.400 1.00 0.00 H new ATOM 0 HB3 PHE B 1 4.687 10.938 4.821 1.00 0.00 H new ATOM 0 HD1 PHE B 1 2.086 10.808 2.072 1.00 0.00 H new ATOM 0 HD2 PHE B 1 3.739 12.951 5.365 1.00 0.00 H new ATOM 0 HE1 PHE B 1 0.499 12.638 1.681 1.00 0.00 H new ATOM 0 HE2 PHE B 1 2.149 14.781 4.970 1.00 0.00 H new ATOM 0 HZ PHE B 1 0.528 14.625 3.126 1.00 0.00 H new ATOM 335 N VAL B 2 4.757 11.223 0.634 1.00 0.00 N ATOM 336 CA VAL B 2 4.994 12.271 -0.413 1.00 0.00 C ATOM 337 C VAL B 2 3.654 12.871 -0.873 1.00 0.00 C ATOM 338 O VAL B 2 2.607 12.576 -0.327 1.00 0.00 O ATOM 339 CB VAL B 2 5.718 11.646 -1.649 1.00 0.00 C ATOM 340 CG1 VAL B 2 7.101 11.082 -1.270 1.00 0.00 C ATOM 341 CG2 VAL B 2 4.844 10.519 -2.268 1.00 0.00 C ATOM 0 H VAL B 2 4.235 10.411 0.304 1.00 0.00 H new ATOM 0 HA VAL B 2 5.618 13.053 0.020 1.00 0.00 H new ATOM 0 HB VAL B 2 5.865 12.439 -2.382 1.00 0.00 H new ATOM 0 HG11 VAL B 2 7.575 10.656 -2.154 1.00 0.00 H new ATOM 0 HG12 VAL B 2 7.725 11.884 -0.875 1.00 0.00 H new ATOM 0 HG13 VAL B 2 6.983 10.307 -0.512 1.00 0.00 H new ATOM 0 HG21 VAL B 2 5.358 10.091 -3.128 1.00 0.00 H new ATOM 0 HG22 VAL B 2 4.672 9.741 -1.524 1.00 0.00 H new ATOM 0 HG23 VAL B 2 3.888 10.934 -2.586 1.00 0.00 H new ATOM 351 N ASN B 3 3.756 13.707 -1.872 1.00 0.00 N ATOM 352 CA ASN B 3 2.574 14.389 -2.471 1.00 0.00 C ATOM 353 C ASN B 3 2.759 14.395 -4.006 1.00 0.00 C ATOM 354 O ASN B 3 3.154 15.391 -4.584 1.00 0.00 O ATOM 355 CB ASN B 3 2.489 15.835 -1.900 1.00 0.00 C ATOM 356 CG ASN B 3 3.846 16.547 -2.008 1.00 0.00 C ATOM 357 OD1 ASN B 3 4.788 16.244 -1.301 1.00 0.00 O ATOM 358 ND2 ASN B 3 3.977 17.494 -2.892 1.00 0.00 N ATOM 0 H ASN B 3 4.643 13.953 -2.312 1.00 0.00 H new ATOM 0 HA ASN B 3 1.644 13.874 -2.228 1.00 0.00 H new ATOM 0 HB2 ASN B 3 1.732 16.401 -2.443 1.00 0.00 H new ATOM 0 HB3 ASN B 3 2.174 15.801 -0.857 1.00 0.00 H new ATOM 0 HD21 ASN B 3 4.868 17.980 -2.990 1.00 0.00 H new ATOM 0 HD22 ASN B 3 3.188 17.750 -3.486 1.00 0.00 H new ATOM 365 N GLN B 4 2.476 13.279 -4.628 1.00 0.00 N ATOM 366 CA GLN B 4 2.613 13.133 -6.110 1.00 0.00 C ATOM 367 C GLN B 4 1.211 12.767 -6.694 1.00 0.00 C ATOM 368 O GLN B 4 0.229 12.842 -5.980 1.00 0.00 O ATOM 369 CB GLN B 4 3.694 12.023 -6.297 1.00 0.00 C ATOM 370 CG GLN B 4 4.006 11.649 -7.774 1.00 0.00 C ATOM 371 CD GLN B 4 4.491 12.888 -8.533 1.00 0.00 C ATOM 372 OE1 GLN B 4 5.490 13.478 -8.178 1.00 0.00 O ATOM 373 NE2 GLN B 4 3.833 13.318 -9.574 1.00 0.00 N ATOM 0 H GLN B 4 2.146 12.438 -4.156 1.00 0.00 H new ATOM 0 HA GLN B 4 2.928 14.033 -6.638 1.00 0.00 H new ATOM 0 HB2 GLN B 4 4.617 12.352 -5.819 1.00 0.00 H new ATOM 0 HB3 GLN B 4 3.366 11.126 -5.773 1.00 0.00 H new ATOM 0 HG2 GLN B 4 4.767 10.870 -7.808 1.00 0.00 H new ATOM 0 HG3 GLN B 4 3.114 11.245 -8.252 1.00 0.00 H new ATOM 0 HE21 GLN B 4 2.992 12.831 -9.883 1.00 0.00 H new ATOM 0 HE22 GLN B 4 4.160 14.141 -10.080 1.00 0.00 H new ATOM 382 N HIS B 5 1.141 12.392 -7.957 1.00 0.00 N ATOM 383 CA HIS B 5 -0.150 12.018 -8.615 1.00 0.00 C ATOM 384 C HIS B 5 -0.045 10.484 -8.774 1.00 0.00 C ATOM 385 O HIS B 5 0.075 9.951 -9.859 1.00 0.00 O ATOM 386 CB HIS B 5 -0.245 12.737 -9.985 1.00 0.00 C ATOM 387 CG HIS B 5 -0.033 14.241 -9.786 1.00 0.00 C ATOM 388 ND1 HIS B 5 -0.857 15.076 -9.238 1.00 0.00 N ATOM 389 CD2 HIS B 5 1.059 15.017 -10.128 1.00 0.00 C ATOM 390 CE1 HIS B 5 -0.334 16.265 -9.234 1.00 0.00 C ATOM 391 NE2 HIS B 5 0.859 16.269 -9.779 1.00 0.00 N ATOM 0 H HIS B 5 1.953 12.330 -8.571 1.00 0.00 H new ATOM 0 HA HIS B 5 -1.040 12.303 -8.055 1.00 0.00 H new ATOM 0 HB2 HIS B 5 0.505 12.340 -10.669 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -1.219 12.553 -10.438 1.00 0.00 H new ATOM 0 HD2 HIS B 5 1.950 14.647 -10.613 1.00 0.00 H new ATOM 0 HE1 HIS B 5 -0.821 17.141 -8.832 1.00 0.00 H new ATOM 0 HE2 HIS B 5 1.488 17.062 -9.904 1.00 0.00 H new ATOM 399 N LEU B 6 -0.092 9.829 -7.640 1.00 0.00 N ATOM 400 CA LEU B 6 0.000 8.331 -7.549 1.00 0.00 C ATOM 401 C LEU B 6 -1.424 7.807 -7.692 1.00 0.00 C ATOM 402 O LEU B 6 -2.119 7.669 -6.706 1.00 0.00 O ATOM 403 CB LEU B 6 0.628 7.999 -6.163 1.00 0.00 C ATOM 404 CG LEU B 6 2.001 8.719 -6.030 1.00 0.00 C ATOM 405 CD1 LEU B 6 2.562 8.540 -4.615 1.00 0.00 C ATOM 406 CD2 LEU B 6 3.028 8.138 -7.042 1.00 0.00 C ATOM 0 H LEU B 6 -0.195 10.288 -6.735 1.00 0.00 H new ATOM 0 HA LEU B 6 0.620 7.871 -8.319 1.00 0.00 H new ATOM 0 HB2 LEU B 6 -0.041 8.317 -5.363 1.00 0.00 H new ATOM 0 HB3 LEU B 6 0.759 6.922 -6.060 1.00 0.00 H new ATOM 0 HG LEU B 6 1.841 9.777 -6.237 1.00 0.00 H new ATOM 0 HD11 LEU B 6 3.523 9.049 -4.537 1.00 0.00 H new ATOM 0 HD12 LEU B 6 1.866 8.965 -3.891 1.00 0.00 H new ATOM 0 HD13 LEU B 6 2.696 7.478 -4.409 1.00 0.00 H new ATOM 0 HD21 LEU B 6 3.981 8.656 -6.931 1.00 0.00 H new ATOM 0 HD22 LEU B 6 3.168 7.075 -6.848 1.00 0.00 H new ATOM 0 HD23 LEU B 6 2.656 8.275 -8.057 1.00 0.00 H new ATOM 418 N CYS B 7 -1.807 7.533 -8.917 1.00 0.00 N ATOM 419 CA CYS B 7 -3.190 7.030 -9.204 1.00 0.00 C ATOM 420 C CYS B 7 -3.316 5.533 -9.553 1.00 0.00 C ATOM 421 O CYS B 7 -4.061 5.167 -10.442 1.00 0.00 O ATOM 422 CB CYS B 7 -3.719 7.896 -10.352 1.00 0.00 C ATOM 423 SG CYS B 7 -3.485 9.685 -10.191 1.00 0.00 S ATOM 0 H CYS B 7 -1.213 7.638 -9.740 1.00 0.00 H new ATOM 0 HA CYS B 7 -3.771 7.112 -8.285 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -3.237 7.571 -11.274 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -4.786 7.700 -10.463 1.00 0.00 H new ATOM 428 N GLY B 8 -2.596 4.696 -8.854 1.00 0.00 N ATOM 429 CA GLY B 8 -2.671 3.226 -9.131 1.00 0.00 C ATOM 430 C GLY B 8 -1.412 2.745 -9.885 1.00 0.00 C ATOM 431 O GLY B 8 -0.766 1.837 -9.410 1.00 0.00 O ATOM 0 H GLY B 8 -1.959 4.963 -8.104 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -2.770 2.679 -8.193 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -3.560 3.008 -9.722 1.00 0.00 H new ATOM 435 N SER B 9 -1.072 3.327 -11.022 1.00 0.00 N ATOM 436 CA SER B 9 0.146 2.892 -11.793 1.00 0.00 C ATOM 437 C SER B 9 1.406 2.644 -10.940 1.00 0.00 C ATOM 438 O SER B 9 2.151 1.706 -11.150 1.00 0.00 O ATOM 439 CB SER B 9 0.453 3.965 -12.878 1.00 0.00 C ATOM 440 OG SER B 9 0.848 5.134 -12.166 1.00 0.00 O ATOM 0 H SER B 9 -1.593 4.092 -11.450 1.00 0.00 H new ATOM 0 HA SER B 9 -0.098 1.923 -12.229 1.00 0.00 H new ATOM 0 HB2 SER B 9 1.245 3.629 -13.548 1.00 0.00 H new ATOM 0 HB3 SER B 9 -0.425 4.160 -13.494 1.00 0.00 H new ATOM 0 HG SER B 9 1.057 5.849 -12.802 1.00 0.00 H new ATOM 446 N HIS B 10 1.571 3.517 -9.983 1.00 0.00 N ATOM 447 CA HIS B 10 2.719 3.483 -9.046 1.00 0.00 C ATOM 448 C HIS B 10 2.401 2.649 -7.813 1.00 0.00 C ATOM 449 O HIS B 10 3.292 2.086 -7.205 1.00 0.00 O ATOM 450 CB HIS B 10 3.077 4.925 -8.647 1.00 0.00 C ATOM 451 CG HIS B 10 3.641 5.654 -9.867 1.00 0.00 C ATOM 452 ND1 HIS B 10 4.192 6.822 -9.843 1.00 0.00 N ATOM 453 CD2 HIS B 10 3.707 5.279 -11.197 1.00 0.00 C ATOM 454 CE1 HIS B 10 4.569 7.158 -11.037 1.00 0.00 C ATOM 455 NE2 HIS B 10 4.284 6.221 -11.912 1.00 0.00 N ATOM 0 H HIS B 10 0.923 4.285 -9.810 1.00 0.00 H new ATOM 0 HA HIS B 10 3.570 3.016 -9.542 1.00 0.00 H new ATOM 0 HB2 HIS B 10 2.193 5.443 -8.274 1.00 0.00 H new ATOM 0 HB3 HIS B 10 3.809 4.921 -7.839 1.00 0.00 H new ATOM 0 HD2 HIS B 10 3.337 4.345 -11.593 1.00 0.00 H new ATOM 0 HE1 HIS B 10 5.056 8.091 -11.281 1.00 0.00 H new ATOM 0 HE2 HIS B 10 4.468 6.223 -12.915 1.00 0.00 H new ATOM 463 N LEU B 11 1.138 2.577 -7.480 1.00 0.00 N ATOM 464 CA LEU B 11 0.715 1.783 -6.288 1.00 0.00 C ATOM 465 C LEU B 11 0.855 0.300 -6.699 1.00 0.00 C ATOM 466 O LEU B 11 0.981 -0.591 -5.881 1.00 0.00 O ATOM 467 CB LEU B 11 -0.764 2.106 -5.950 1.00 0.00 C ATOM 468 CG LEU B 11 -1.032 3.643 -5.817 1.00 0.00 C ATOM 469 CD1 LEU B 11 -2.521 3.861 -5.515 1.00 0.00 C ATOM 470 CD2 LEU B 11 -0.209 4.267 -4.682 1.00 0.00 C ATOM 0 H LEU B 11 0.379 3.036 -7.984 1.00 0.00 H new ATOM 0 HA LEU B 11 1.317 2.011 -5.409 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -1.408 1.695 -6.727 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.035 1.612 -5.017 1.00 0.00 H new ATOM 0 HG LEU B 11 -0.743 4.119 -6.754 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -2.721 4.928 -5.420 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -3.121 3.451 -6.327 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -2.780 3.359 -4.583 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -0.423 5.334 -4.622 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -0.472 3.790 -3.738 1.00 0.00 H new ATOM 0 HD23 LEU B 11 0.853 4.120 -4.879 1.00 0.00 H new ATOM 482 N VAL B 12 0.836 0.112 -7.994 1.00 0.00 N ATOM 483 CA VAL B 12 0.948 -1.201 -8.679 1.00 0.00 C ATOM 484 C VAL B 12 2.415 -1.542 -8.848 1.00 0.00 C ATOM 485 O VAL B 12 2.806 -2.625 -8.469 1.00 0.00 O ATOM 486 CB VAL B 12 0.186 -1.048 -10.027 1.00 0.00 C ATOM 487 CG1 VAL B 12 0.527 -2.148 -11.053 1.00 0.00 C ATOM 488 CG2 VAL B 12 -1.296 -1.176 -9.695 1.00 0.00 C ATOM 0 H VAL B 12 0.739 0.887 -8.650 1.00 0.00 H new ATOM 0 HA VAL B 12 0.510 -2.025 -8.117 1.00 0.00 H new ATOM 0 HB VAL B 12 0.465 -0.094 -10.474 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -0.040 -1.980 -11.969 1.00 0.00 H new ATOM 0 HG12 VAL B 12 1.594 -2.120 -11.276 1.00 0.00 H new ATOM 0 HG13 VAL B 12 0.268 -3.123 -10.640 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -1.883 -1.076 -10.608 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -1.485 -2.151 -9.246 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -1.581 -0.392 -8.993 1.00 0.00 H new ATOM 498 N GLU B 13 3.199 -0.638 -9.390 1.00 0.00 N ATOM 499 CA GLU B 13 4.642 -1.004 -9.539 1.00 0.00 C ATOM 500 C GLU B 13 5.315 -1.177 -8.156 1.00 0.00 C ATOM 501 O GLU B 13 6.221 -1.980 -8.018 1.00 0.00 O ATOM 502 CB GLU B 13 5.372 0.086 -10.362 1.00 0.00 C ATOM 503 CG GLU B 13 6.825 -0.312 -10.643 1.00 0.00 C ATOM 504 CD GLU B 13 7.008 -1.737 -11.220 1.00 0.00 C ATOM 505 OE1 GLU B 13 6.641 -1.933 -12.369 1.00 0.00 O ATOM 506 OE2 GLU B 13 7.510 -2.555 -10.465 1.00 0.00 O ATOM 0 H GLU B 13 2.923 0.287 -9.719 1.00 0.00 H new ATOM 0 HA GLU B 13 4.708 -1.957 -10.065 1.00 0.00 H new ATOM 0 HB2 GLU B 13 4.847 0.247 -11.304 1.00 0.00 H new ATOM 0 HB3 GLU B 13 5.349 1.031 -9.820 1.00 0.00 H new ATOM 0 HG2 GLU B 13 7.255 0.406 -11.342 1.00 0.00 H new ATOM 0 HG3 GLU B 13 7.394 -0.235 -9.716 1.00 0.00 H new ATOM 513 N ALA B 14 4.861 -0.446 -7.162 1.00 0.00 N ATOM 514 CA ALA B 14 5.467 -0.555 -5.796 1.00 0.00 C ATOM 515 C ALA B 14 4.996 -1.833 -5.085 1.00 0.00 C ATOM 516 O ALA B 14 5.750 -2.392 -4.309 1.00 0.00 O ATOM 517 CB ALA B 14 5.068 0.681 -4.979 1.00 0.00 C ATOM 0 H ALA B 14 4.095 0.223 -7.240 1.00 0.00 H new ATOM 0 HA ALA B 14 6.552 -0.607 -5.889 1.00 0.00 H new ATOM 0 HB1 ALA B 14 5.503 0.614 -3.982 1.00 0.00 H new ATOM 0 HB2 ALA B 14 5.435 1.579 -5.475 1.00 0.00 H new ATOM 0 HB3 ALA B 14 3.982 0.729 -4.899 1.00 0.00 H new ATOM 523 N LEU B 15 3.787 -2.284 -5.349 1.00 0.00 N ATOM 524 CA LEU B 15 3.307 -3.530 -4.668 1.00 0.00 C ATOM 525 C LEU B 15 3.881 -4.743 -5.400 1.00 0.00 C ATOM 526 O LEU B 15 4.321 -5.678 -4.775 1.00 0.00 O ATOM 527 CB LEU B 15 1.727 -3.690 -4.696 1.00 0.00 C ATOM 528 CG LEU B 15 0.964 -3.402 -3.374 1.00 0.00 C ATOM 529 CD1 LEU B 15 1.106 -1.935 -2.919 1.00 0.00 C ATOM 530 CD2 LEU B 15 -0.533 -3.703 -3.655 1.00 0.00 C ATOM 0 H LEU B 15 3.125 -1.852 -5.994 1.00 0.00 H new ATOM 0 HA LEU B 15 3.633 -3.461 -3.630 1.00 0.00 H new ATOM 0 HB2 LEU B 15 1.333 -3.026 -5.466 1.00 0.00 H new ATOM 0 HB3 LEU B 15 1.495 -4.709 -5.005 1.00 0.00 H new ATOM 0 HG LEU B 15 1.376 -4.021 -2.577 1.00 0.00 H new ATOM 0 HD11 LEU B 15 0.554 -1.787 -1.991 1.00 0.00 H new ATOM 0 HD12 LEU B 15 2.159 -1.705 -2.756 1.00 0.00 H new ATOM 0 HD13 LEU B 15 0.705 -1.275 -3.688 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -1.117 -3.516 -2.754 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -0.889 -3.058 -4.459 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -0.645 -4.746 -3.950 1.00 0.00 H new ATOM 542 N TYR B 16 3.876 -4.700 -6.702 1.00 0.00 N ATOM 543 CA TYR B 16 4.403 -5.837 -7.517 1.00 0.00 C ATOM 544 C TYR B 16 5.926 -6.003 -7.437 1.00 0.00 C ATOM 545 O TYR B 16 6.449 -7.024 -7.841 1.00 0.00 O ATOM 546 CB TYR B 16 4.043 -5.669 -9.013 1.00 0.00 C ATOM 547 CG TYR B 16 2.536 -5.616 -9.343 1.00 0.00 C ATOM 548 CD1 TYR B 16 1.538 -5.369 -8.416 1.00 0.00 C ATOM 549 CD2 TYR B 16 2.173 -5.834 -10.656 1.00 0.00 C ATOM 550 CE1 TYR B 16 0.211 -5.341 -8.803 1.00 0.00 C ATOM 551 CE2 TYR B 16 0.852 -5.807 -11.039 1.00 0.00 C ATOM 552 CZ TYR B 16 -0.145 -5.559 -10.115 1.00 0.00 C ATOM 553 OH TYR B 16 -1.471 -5.528 -10.496 1.00 0.00 O ATOM 0 H TYR B 16 3.524 -3.914 -7.248 1.00 0.00 H new ATOM 0 HA TYR B 16 3.930 -6.720 -7.088 1.00 0.00 H new ATOM 0 HB2 TYR B 16 4.507 -4.753 -9.378 1.00 0.00 H new ATOM 0 HB3 TYR B 16 4.488 -6.495 -9.569 1.00 0.00 H new ATOM 0 HD1 TYR B 16 1.798 -5.197 -7.382 1.00 0.00 H new ATOM 0 HD2 TYR B 16 2.937 -6.029 -11.394 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -0.555 -5.146 -8.067 1.00 0.00 H new ATOM 0 HE2 TYR B 16 0.592 -5.981 -12.072 1.00 0.00 H new ATOM 0 HH TYR B 16 -1.539 -5.702 -11.458 1.00 0.00 H new ATOM 563 N LEU B 17 6.611 -5.014 -6.926 1.00 0.00 N ATOM 564 CA LEU B 17 8.097 -5.100 -6.816 1.00 0.00 C ATOM 565 C LEU B 17 8.547 -5.400 -5.378 1.00 0.00 C ATOM 566 O LEU B 17 9.589 -6.003 -5.202 1.00 0.00 O ATOM 567 CB LEU B 17 8.683 -3.759 -7.304 1.00 0.00 C ATOM 568 CG LEU B 17 10.238 -3.724 -7.247 1.00 0.00 C ATOM 569 CD1 LEU B 17 10.852 -4.705 -8.267 1.00 0.00 C ATOM 570 CD2 LEU B 17 10.719 -2.302 -7.590 1.00 0.00 C ATOM 0 H LEU B 17 6.203 -4.146 -6.578 1.00 0.00 H new ATOM 0 HA LEU B 17 8.460 -5.924 -7.431 1.00 0.00 H new ATOM 0 HB2 LEU B 17 8.357 -3.577 -8.328 1.00 0.00 H new ATOM 0 HB3 LEU B 17 8.283 -2.949 -6.693 1.00 0.00 H new ATOM 0 HG LEU B 17 10.553 -4.013 -6.244 1.00 0.00 H new ATOM 0 HD11 LEU B 17 11.939 -4.660 -8.206 1.00 0.00 H new ATOM 0 HD12 LEU B 17 10.517 -5.718 -8.044 1.00 0.00 H new ATOM 0 HD13 LEU B 17 10.534 -4.431 -9.273 1.00 0.00 H new ATOM 0 HD21 LEU B 17 11.808 -2.267 -7.553 1.00 0.00 H new ATOM 0 HD22 LEU B 17 10.382 -2.035 -8.592 1.00 0.00 H new ATOM 0 HD23 LEU B 17 10.309 -1.595 -6.869 1.00 0.00 H new ATOM 582 N VAL B 18 7.765 -4.990 -4.402 1.00 0.00 N ATOM 583 CA VAL B 18 8.142 -5.232 -2.971 1.00 0.00 C ATOM 584 C VAL B 18 7.317 -6.360 -2.328 1.00 0.00 C ATOM 585 O VAL B 18 7.838 -7.171 -1.586 1.00 0.00 O ATOM 586 CB VAL B 18 7.941 -3.892 -2.208 1.00 0.00 C ATOM 587 CG1 VAL B 18 8.602 -4.014 -0.822 1.00 0.00 C ATOM 588 CG2 VAL B 18 8.645 -2.740 -2.976 1.00 0.00 C ATOM 0 H VAL B 18 6.882 -4.498 -4.537 1.00 0.00 H new ATOM 0 HA VAL B 18 9.180 -5.560 -2.919 1.00 0.00 H new ATOM 0 HB VAL B 18 6.875 -3.682 -2.118 1.00 0.00 H new ATOM 0 HG11 VAL B 18 8.470 -3.082 -0.273 1.00 0.00 H new ATOM 0 HG12 VAL B 18 8.138 -4.830 -0.268 1.00 0.00 H new ATOM 0 HG13 VAL B 18 9.666 -4.217 -0.943 1.00 0.00 H new ATOM 0 HG21 VAL B 18 8.502 -1.803 -2.438 1.00 0.00 H new ATOM 0 HG22 VAL B 18 9.711 -2.954 -3.055 1.00 0.00 H new ATOM 0 HG23 VAL B 18 8.217 -2.654 -3.975 1.00 0.00 H new ATOM 598 N CYS B 19 6.052 -6.353 -2.647 1.00 0.00 N ATOM 599 CA CYS B 19 5.081 -7.360 -2.128 1.00 0.00 C ATOM 600 C CYS B 19 4.410 -7.971 -3.392 1.00 0.00 C ATOM 601 O CYS B 19 3.212 -8.184 -3.405 1.00 0.00 O ATOM 602 CB CYS B 19 4.071 -6.610 -1.236 1.00 0.00 C ATOM 603 SG CYS B 19 4.730 -5.461 0.002 1.00 0.00 S ATOM 0 H CYS B 19 5.635 -5.662 -3.271 1.00 0.00 H new ATOM 0 HA CYS B 19 5.530 -8.152 -1.528 1.00 0.00 H new ATOM 0 HB2 CYS B 19 3.399 -6.052 -1.887 1.00 0.00 H new ATOM 0 HB3 CYS B 19 3.467 -7.353 -0.716 1.00 0.00 H new ATOM 608 N GLY B 20 5.190 -8.241 -4.423 1.00 0.00 N ATOM 609 CA GLY B 20 4.633 -8.821 -5.688 1.00 0.00 C ATOM 610 C GLY B 20 4.902 -10.314 -5.884 1.00 0.00 C ATOM 611 O GLY B 20 4.237 -10.960 -6.671 1.00 0.00 O ATOM 0 H GLY B 20 6.197 -8.081 -4.437 1.00 0.00 H new ATOM 0 HA2 GLY B 20 3.556 -8.656 -5.703 1.00 0.00 H new ATOM 0 HA3 GLY B 20 5.051 -8.277 -6.535 1.00 0.00 H new ATOM 615 N GLU B 21 5.874 -10.812 -5.169 1.00 0.00 N ATOM 616 CA GLU B 21 6.253 -12.258 -5.253 1.00 0.00 C ATOM 617 C GLU B 21 5.791 -12.798 -3.896 1.00 0.00 C ATOM 618 O GLU B 21 6.463 -13.580 -3.246 1.00 0.00 O ATOM 619 CB GLU B 21 7.788 -12.388 -5.389 1.00 0.00 C ATOM 620 CG GLU B 21 8.338 -11.643 -6.637 1.00 0.00 C ATOM 621 CD GLU B 21 8.128 -10.107 -6.555 1.00 0.00 C ATOM 622 OE1 GLU B 21 8.557 -9.527 -5.570 1.00 0.00 O ATOM 623 OE2 GLU B 21 7.534 -9.593 -7.489 1.00 0.00 O ATOM 0 H GLU B 21 6.436 -10.267 -4.515 1.00 0.00 H new ATOM 0 HA GLU B 21 5.818 -12.784 -6.102 1.00 0.00 H new ATOM 0 HB2 GLU B 21 8.264 -11.990 -4.493 1.00 0.00 H new ATOM 0 HB3 GLU B 21 8.056 -13.443 -5.451 1.00 0.00 H new ATOM 0 HG2 GLU B 21 9.402 -11.856 -6.743 1.00 0.00 H new ATOM 0 HG3 GLU B 21 7.846 -12.026 -7.531 1.00 0.00 H new ATOM 630 N ARG B 22 4.620 -12.339 -3.525 1.00 0.00 N ATOM 631 CA ARG B 22 4.029 -12.748 -2.230 1.00 0.00 C ATOM 632 C ARG B 22 2.495 -12.810 -2.259 1.00 0.00 C ATOM 633 O ARG B 22 1.876 -12.048 -1.543 1.00 0.00 O ATOM 634 CB ARG B 22 4.569 -11.727 -1.230 1.00 0.00 C ATOM 635 CG ARG B 22 4.420 -12.226 0.207 1.00 0.00 C ATOM 636 CD ARG B 22 3.486 -11.287 0.964 1.00 0.00 C ATOM 637 NE ARG B 22 3.637 -11.588 2.410 1.00 0.00 N ATOM 638 CZ ARG B 22 2.617 -12.018 3.105 1.00 0.00 C ATOM 639 NH1 ARG B 22 1.615 -11.212 3.315 1.00 0.00 N ATOM 640 NH2 ARG B 22 2.649 -13.234 3.568 1.00 0.00 N ATOM 0 H ARG B 22 4.051 -11.694 -4.074 1.00 0.00 H new ATOM 0 HA ARG B 22 4.307 -13.767 -1.961 1.00 0.00 H new ATOM 0 HB2 ARG B 22 5.620 -11.528 -1.441 1.00 0.00 H new ATOM 0 HB3 ARG B 22 4.036 -10.783 -1.347 1.00 0.00 H new ATOM 0 HG2 ARG B 22 4.021 -13.240 0.214 1.00 0.00 H new ATOM 0 HG3 ARG B 22 5.394 -12.263 0.696 1.00 0.00 H new ATOM 0 HD2 ARG B 22 3.738 -10.246 0.759 1.00 0.00 H new ATOM 0 HD3 ARG B 22 2.454 -11.433 0.646 1.00 0.00 H new ATOM 0 HE ARG B 22 4.541 -11.459 2.863 1.00 0.00 H new ATOM 0 HH11 ARG B 22 1.636 -10.264 2.939 1.00 0.00 H new ATOM 0 HH12 ARG B 22 0.810 -11.529 3.855 1.00 0.00 H new ATOM 0 HH21 ARG B 22 3.458 -13.828 3.386 1.00 0.00 H new ATOM 0 HH22 ARG B 22 1.865 -13.593 4.113 1.00 0.00 H new ATOM 654 N GLY B 23 1.949 -13.700 -3.060 1.00 0.00 N ATOM 655 CA GLY B 23 0.455 -13.898 -3.208 1.00 0.00 C ATOM 656 C GLY B 23 -0.358 -12.728 -2.573 1.00 0.00 C ATOM 657 O GLY B 23 -1.040 -12.947 -1.589 1.00 0.00 O ATOM 0 H GLY B 23 2.500 -14.328 -3.646 1.00 0.00 H new ATOM 0 HA2 GLY B 23 0.204 -13.981 -4.265 1.00 0.00 H new ATOM 0 HA3 GLY B 23 0.166 -14.837 -2.737 1.00 0.00 H new ATOM 661 N PHE B 24 -0.275 -11.533 -3.126 1.00 0.00 N ATOM 662 CA PHE B 24 -0.973 -10.357 -2.608 1.00 0.00 C ATOM 663 C PHE B 24 -2.174 -10.063 -3.552 1.00 0.00 C ATOM 664 O PHE B 24 -2.176 -10.527 -4.677 1.00 0.00 O ATOM 665 CB PHE B 24 0.014 -9.180 -2.640 1.00 0.00 C ATOM 666 CG PHE B 24 0.369 -8.800 -4.110 1.00 0.00 C ATOM 667 CD1 PHE B 24 1.079 -9.638 -4.966 1.00 0.00 C ATOM 668 CD2 PHE B 24 -0.059 -7.580 -4.600 1.00 0.00 C ATOM 669 CE1 PHE B 24 1.342 -9.260 -6.262 1.00 0.00 C ATOM 670 CE2 PHE B 24 0.207 -7.203 -5.897 1.00 0.00 C ATOM 671 CZ PHE B 24 0.906 -8.045 -6.731 1.00 0.00 C ATOM 0 H PHE B 24 0.284 -11.342 -3.958 1.00 0.00 H new ATOM 0 HA PHE B 24 -1.333 -10.513 -1.591 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -0.421 -8.320 -2.131 1.00 0.00 H new ATOM 0 HB3 PHE B 24 0.922 -9.445 -2.098 1.00 0.00 H new ATOM 0 HD1 PHE B 24 1.427 -10.596 -4.608 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -0.611 -6.912 -3.955 1.00 0.00 H new ATOM 0 HE1 PHE B 24 1.894 -9.921 -6.914 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -0.134 -6.245 -6.260 1.00 0.00 H new ATOM 0 HZ PHE B 24 1.111 -7.752 -7.750 1.00 0.00 H new ATOM 681 N PHE B 25 -3.158 -9.318 -3.116 1.00 0.00 N ATOM 682 CA PHE B 25 -4.307 -9.006 -3.973 1.00 0.00 C ATOM 683 C PHE B 25 -4.833 -7.683 -3.427 1.00 0.00 C ATOM 684 O PHE B 25 -5.096 -7.605 -2.240 1.00 0.00 O ATOM 685 CB PHE B 25 -5.344 -10.092 -3.822 1.00 0.00 C ATOM 686 CG PHE B 25 -6.488 -9.722 -4.752 1.00 0.00 C ATOM 687 CD1 PHE B 25 -7.521 -8.917 -4.304 1.00 0.00 C ATOM 688 CD2 PHE B 25 -6.519 -10.170 -6.062 1.00 0.00 C ATOM 689 CE1 PHE B 25 -8.558 -8.566 -5.142 1.00 0.00 C ATOM 690 CE2 PHE B 25 -7.554 -9.820 -6.906 1.00 0.00 C ATOM 691 CZ PHE B 25 -8.579 -9.016 -6.447 1.00 0.00 C ATOM 0 H PHE B 25 -3.200 -8.912 -2.181 1.00 0.00 H new ATOM 0 HA PHE B 25 -4.054 -8.940 -5.031 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -4.929 -11.065 -4.084 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -5.688 -10.160 -2.790 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -7.515 -8.559 -3.285 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -5.723 -10.801 -6.428 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -9.356 -7.937 -4.776 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -7.562 -10.175 -7.926 1.00 0.00 H new ATOM 0 HZ PHE B 25 -9.391 -8.741 -7.104 1.00 0.00 H new