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 -26:sc= 0.784 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc=-0.00334 K(o=-0.0033,f=-0.66) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.0559 K(o=-0.056,f=-1.3) USER MOD Single : B 1 PHE N :NH3+ 147:sc= 0.0199 (180deg=-0.413) USER MOD Single : B 3 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 4 GLN : amide:sc= -0.0145 K(o=-0.014,f=-0.53) USER MOD Single : B 5 HIS : no HD1:sc= 0.626 K(o=0.63,f=-2.2!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= 0 X(o=0,f=-0.084) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 77 N CYS A 6 2.574 5.035 2.493 1.00 0.00 N ATOM 78 CA CYS A 6 3.493 5.583 1.485 1.00 0.00 C ATOM 79 C CYS A 6 3.127 7.017 1.032 1.00 0.00 C ATOM 80 O CYS A 6 3.143 7.328 -0.162 1.00 0.00 O ATOM 81 CB CYS A 6 3.618 4.563 0.343 1.00 0.00 C ATOM 82 SG CYS A 6 4.426 3.014 0.827 1.00 0.00 S ATOM 0 HA CYS A 6 4.479 5.722 1.928 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.623 4.338 -0.041 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.180 5.015 -0.474 1.00 0.00 H new ATOM 87 N CYS A 7 2.751 7.872 1.990 1.00 0.00 N ATOM 88 CA CYS A 7 2.453 9.299 1.808 1.00 0.00 C ATOM 89 C CYS A 7 3.706 10.175 1.999 1.00 0.00 C ATOM 90 O CYS A 7 4.542 9.893 2.858 1.00 0.00 O ATOM 91 CB CYS A 7 1.355 9.738 2.796 1.00 0.00 C ATOM 92 SG CYS A 7 -0.365 9.645 2.223 1.00 0.00 S ATOM 0 H CYS A 7 2.641 7.575 2.959 1.00 0.00 H new ATOM 0 HA CYS A 7 2.104 9.435 0.784 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.445 9.127 3.694 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.558 10.768 3.090 1.00 0.00 H new ATOM 97 N THR A 8 3.778 11.286 1.254 1.00 0.00 N ATOM 98 CA THR A 8 4.861 12.303 1.189 1.00 0.00 C ATOM 99 C THR A 8 6.242 11.796 0.746 1.00 0.00 C ATOM 100 O THR A 8 6.833 12.382 -0.165 1.00 0.00 O ATOM 101 CB THR A 8 4.961 13.189 2.448 1.00 0.00 C ATOM 102 OG1 THR A 8 5.455 12.494 3.573 1.00 0.00 O ATOM 103 CG2 THR A 8 3.619 13.816 2.838 1.00 0.00 C ATOM 0 H THR A 8 3.016 11.527 0.621 1.00 0.00 H new ATOM 0 HA THR A 8 4.523 12.935 0.368 1.00 0.00 H new ATOM 0 HB THR A 8 5.665 13.972 2.167 1.00 0.00 H new ATOM 0 HG1 THR A 8 5.252 11.539 3.483 1.00 0.00 H new ATOM 0 HG21 THR A 8 3.749 14.429 3.730 1.00 0.00 H new ATOM 0 HG22 THR A 8 3.257 14.439 2.020 1.00 0.00 H new ATOM 0 HG23 THR A 8 2.895 13.027 3.042 1.00 0.00 H new ATOM 111 N SER A 9 6.735 10.686 1.297 1.00 0.00 N ATOM 112 CA SER A 9 7.904 9.940 0.814 1.00 0.00 C ATOM 113 C SER A 9 7.500 8.759 -0.073 1.00 0.00 C ATOM 114 O SER A 9 6.401 8.207 0.043 1.00 0.00 O ATOM 115 CB SER A 9 8.798 9.492 1.978 1.00 0.00 C ATOM 116 OG SER A 9 8.084 8.691 2.908 1.00 0.00 O ATOM 0 H SER A 9 6.316 10.263 2.125 1.00 0.00 H new ATOM 0 HA SER A 9 8.488 10.619 0.192 1.00 0.00 H new ATOM 0 HB2 SER A 9 9.647 8.930 1.590 1.00 0.00 H new ATOM 0 HB3 SER A 9 9.201 10.368 2.486 1.00 0.00 H new ATOM 0 HG SER A 9 8.683 8.422 3.635 1.00 0.00 H new ATOM 122 N ILE A 10 8.388 8.388 -0.997 1.00 0.00 N ATOM 123 CA ILE A 10 8.117 7.409 -2.060 1.00 0.00 C ATOM 124 C ILE A 10 8.622 6.019 -1.652 1.00 0.00 C ATOM 125 O ILE A 10 9.753 5.866 -1.184 1.00 0.00 O ATOM 126 CB ILE A 10 8.696 7.900 -3.408 1.00 0.00 C ATOM 127 CG1 ILE A 10 8.010 9.225 -3.817 1.00 0.00 C ATOM 128 CG2 ILE A 10 8.490 6.840 -4.502 1.00 0.00 C ATOM 129 CD1 ILE A 10 8.584 9.908 -5.061 1.00 0.00 C ATOM 0 H ILE A 10 9.335 8.765 -1.031 1.00 0.00 H new ATOM 0 HA ILE A 10 7.040 7.315 -2.203 1.00 0.00 H new ATOM 0 HB ILE A 10 9.766 8.069 -3.290 1.00 0.00 H new ATOM 0 HG12 ILE A 10 6.952 9.028 -3.988 1.00 0.00 H new ATOM 0 HG13 ILE A 10 8.074 9.920 -2.980 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.904 7.203 -5.443 1.00 0.00 H new ATOM 0 HG22 ILE A 10 8.996 5.918 -4.215 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.424 6.646 -4.625 1.00 0.00 H new ATOM 0 HD11 ILE A 10 8.032 10.827 -5.259 1.00 0.00 H new ATOM 0 HD12 ILE A 10 9.635 10.145 -4.894 1.00 0.00 H new ATOM 0 HD13 ILE A 10 8.495 9.239 -5.917 1.00 0.00 H new ATOM 141 N CYS A 11 7.785 4.999 -1.855 1.00 0.00 N ATOM 142 CA CYS A 11 8.100 3.605 -1.548 1.00 0.00 C ATOM 143 C CYS A 11 8.672 2.869 -2.771 1.00 0.00 C ATOM 144 O CYS A 11 8.002 2.697 -3.792 1.00 0.00 O ATOM 145 CB CYS A 11 6.850 2.916 -0.987 1.00 0.00 C ATOM 146 SG CYS A 11 6.407 3.451 0.690 1.00 0.00 S ATOM 0 H CYS A 11 6.851 5.123 -2.245 1.00 0.00 H new ATOM 0 HA CYS A 11 8.882 3.574 -0.789 1.00 0.00 H new ATOM 0 HB2 CYS A 11 6.010 3.110 -1.654 1.00 0.00 H new ATOM 0 HB3 CYS A 11 7.012 1.838 -0.983 1.00 0.00 H new ATOM 151 N SER A 12 9.910 2.391 -2.643 1.00 0.00 N ATOM 152 CA SER A 12 10.504 1.383 -3.533 1.00 0.00 C ATOM 153 C SER A 12 10.014 -0.024 -3.165 1.00 0.00 C ATOM 154 O SER A 12 9.497 -0.243 -2.068 1.00 0.00 O ATOM 155 CB SER A 12 12.036 1.458 -3.465 1.00 0.00 C ATOM 156 OG SER A 12 12.477 2.734 -3.900 1.00 0.00 O ATOM 0 H SER A 12 10.543 2.697 -1.905 1.00 0.00 H new ATOM 0 HA SER A 12 10.189 1.592 -4.555 1.00 0.00 H new ATOM 0 HB2 SER A 12 12.373 1.276 -2.444 1.00 0.00 H new ATOM 0 HB3 SER A 12 12.475 0.680 -4.089 1.00 0.00 H new ATOM 0 HG SER A 12 13.455 2.776 -3.853 1.00 0.00 H new ATOM 162 N LEU A 13 10.218 -1.010 -4.044 1.00 0.00 N ATOM 163 CA LEU A 13 9.798 -2.401 -3.813 1.00 0.00 C ATOM 164 C LEU A 13 10.420 -3.010 -2.539 1.00 0.00 C ATOM 165 O LEU A 13 9.758 -3.775 -1.843 1.00 0.00 O ATOM 166 CB LEU A 13 10.118 -3.198 -5.089 1.00 0.00 C ATOM 167 CG LEU A 13 9.558 -4.637 -5.105 1.00 0.00 C ATOM 168 CD1 LEU A 13 9.163 -5.041 -6.527 1.00 0.00 C ATOM 169 CD2 LEU A 13 10.584 -5.663 -4.621 1.00 0.00 C ATOM 0 H LEU A 13 10.681 -0.868 -4.941 1.00 0.00 H new ATOM 0 HA LEU A 13 8.726 -2.440 -3.621 1.00 0.00 H new ATOM 0 HB2 LEU A 13 9.721 -2.658 -5.948 1.00 0.00 H new ATOM 0 HB3 LEU A 13 11.200 -3.242 -5.213 1.00 0.00 H new ATOM 0 HG LEU A 13 8.697 -4.634 -4.436 1.00 0.00 H new ATOM 0 HD11 LEU A 13 8.770 -6.058 -6.521 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.399 -4.359 -6.900 1.00 0.00 H new ATOM 0 HD13 LEU A 13 10.038 -4.994 -7.175 1.00 0.00 H new ATOM 0 HD21 LEU A 13 10.144 -6.660 -4.650 1.00 0.00 H new ATOM 0 HD22 LEU A 13 11.460 -5.634 -5.268 1.00 0.00 H new ATOM 0 HD23 LEU A 13 10.880 -5.427 -3.599 1.00 0.00 H new ATOM 181 N TYR A 14 11.634 -2.593 -2.167 1.00 0.00 N ATOM 182 CA TYR A 14 12.275 -2.922 -0.885 1.00 0.00 C ATOM 183 C TYR A 14 11.422 -2.540 0.345 1.00 0.00 C ATOM 184 O TYR A 14 11.398 -3.269 1.338 1.00 0.00 O ATOM 185 CB TYR A 14 13.634 -2.201 -0.842 1.00 0.00 C ATOM 186 CG TYR A 14 14.309 -2.205 0.517 1.00 0.00 C ATOM 187 CD1 TYR A 14 14.995 -3.351 0.966 1.00 0.00 C ATOM 188 CD2 TYR A 14 14.213 -1.072 1.349 1.00 0.00 C ATOM 189 CE1 TYR A 14 15.585 -3.364 2.246 1.00 0.00 C ATOM 190 CE2 TYR A 14 14.795 -1.083 2.629 1.00 0.00 C ATOM 191 CZ TYR A 14 15.484 -2.229 3.083 1.00 0.00 C ATOM 192 OH TYR A 14 16.045 -2.233 4.324 1.00 0.00 O ATOM 0 H TYR A 14 12.215 -2.002 -2.762 1.00 0.00 H new ATOM 0 HA TYR A 14 12.396 -4.004 -0.830 1.00 0.00 H new ATOM 0 HB2 TYR A 14 14.301 -2.669 -1.566 1.00 0.00 H new ATOM 0 HB3 TYR A 14 13.493 -1.168 -1.160 1.00 0.00 H new ATOM 0 HD1 TYR A 14 15.069 -4.220 0.329 1.00 0.00 H new ATOM 0 HD2 TYR A 14 13.691 -0.192 1.003 1.00 0.00 H new ATOM 0 HE1 TYR A 14 16.114 -4.241 2.588 1.00 0.00 H new ATOM 0 HE2 TYR A 14 14.715 -0.214 3.266 1.00 0.00 H new ATOM 0 HH TYR A 14 15.880 -1.371 4.760 1.00 0.00 H new ATOM 202 N GLN A 15 10.676 -1.431 0.281 1.00 0.00 N ATOM 203 CA GLN A 15 9.790 -0.996 1.374 1.00 0.00 C ATOM 204 C GLN A 15 8.528 -1.860 1.448 1.00 0.00 C ATOM 205 O GLN A 15 8.028 -2.158 2.532 1.00 0.00 O ATOM 206 CB GLN A 15 9.393 0.481 1.204 1.00 0.00 C ATOM 207 CG GLN A 15 10.590 1.447 1.128 1.00 0.00 C ATOM 208 CD GLN A 15 11.411 1.562 2.416 1.00 0.00 C ATOM 209 OE1 GLN A 15 11.090 1.031 3.472 1.00 0.00 O ATOM 210 NE2 GLN A 15 12.515 2.280 2.383 1.00 0.00 N ATOM 0 H GLN A 15 10.667 -0.809 -0.527 1.00 0.00 H new ATOM 0 HA GLN A 15 10.346 -1.112 2.304 1.00 0.00 H new ATOM 0 HB2 GLN A 15 8.798 0.584 0.297 1.00 0.00 H new ATOM 0 HB3 GLN A 15 8.756 0.774 2.038 1.00 0.00 H new ATOM 0 HG2 GLN A 15 11.249 1.123 0.323 1.00 0.00 H new ATOM 0 HG3 GLN A 15 10.222 2.437 0.860 1.00 0.00 H new ATOM 0 HE21 GLN A 15 12.804 2.732 1.515 1.00 0.00 H new ATOM 0 HE22 GLN A 15 13.081 2.384 3.225 1.00 0.00 H new ATOM 219 N LEU A 16 8.049 -2.324 0.293 1.00 0.00 N ATOM 220 CA LEU A 16 6.933 -3.266 0.207 1.00 0.00 C ATOM 221 C LEU A 16 7.345 -4.661 0.720 1.00 0.00 C ATOM 222 O LEU A 16 6.596 -5.304 1.453 1.00 0.00 O ATOM 223 CB LEU A 16 6.404 -3.309 -1.240 1.00 0.00 C ATOM 224 CG LEU A 16 6.044 -1.943 -1.847 1.00 0.00 C ATOM 225 CD1 LEU A 16 5.498 -2.122 -3.257 1.00 0.00 C ATOM 226 CD2 LEU A 16 5.018 -1.170 -1.020 1.00 0.00 C ATOM 0 H LEU A 16 8.427 -2.055 -0.615 1.00 0.00 H new ATOM 0 HA LEU A 16 6.123 -2.926 0.853 1.00 0.00 H new ATOM 0 HB2 LEU A 16 7.157 -3.782 -1.871 1.00 0.00 H new ATOM 0 HB3 LEU A 16 5.519 -3.945 -1.268 1.00 0.00 H new ATOM 0 HG LEU A 16 6.967 -1.363 -1.859 1.00 0.00 H new ATOM 0 HD11 LEU A 16 5.247 -1.148 -3.676 1.00 0.00 H new ATOM 0 HD12 LEU A 16 6.252 -2.602 -3.881 1.00 0.00 H new ATOM 0 HD13 LEU A 16 4.604 -2.745 -3.225 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.807 -0.215 -1.502 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.098 -1.750 -0.946 1.00 0.00 H new ATOM 0 HD23 LEU A 16 5.416 -0.992 -0.021 1.00 0.00 H new ATOM 238 N GLU A 17 8.575 -5.099 0.435 1.00 0.00 N ATOM 239 CA GLU A 17 9.170 -6.303 1.036 1.00 0.00 C ATOM 240 C GLU A 17 9.363 -6.172 2.558 1.00 0.00 C ATOM 241 O GLU A 17 9.224 -7.163 3.276 1.00 0.00 O ATOM 242 CB GLU A 17 10.509 -6.649 0.368 1.00 0.00 C ATOM 243 CG GLU A 17 10.340 -7.191 -1.057 1.00 0.00 C ATOM 244 CD GLU A 17 11.689 -7.679 -1.626 1.00 0.00 C ATOM 245 OE1 GLU A 17 12.633 -6.863 -1.770 1.00 0.00 O ATOM 246 OE2 GLU A 17 11.819 -8.891 -1.927 1.00 0.00 O1- ATOM 0 H GLU A 17 9.193 -4.626 -0.224 1.00 0.00 H new ATOM 0 HA GLU A 17 8.462 -7.113 0.863 1.00 0.00 H new ATOM 0 HB2 GLU A 17 11.137 -5.759 0.341 1.00 0.00 H new ATOM 0 HB3 GLU A 17 11.031 -7.389 0.974 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.623 -8.012 -1.055 1.00 0.00 H new ATOM 0 HG3 GLU A 17 9.930 -6.412 -1.700 1.00 0.00 H new ATOM 253 N ASN A 18 9.600 -4.965 3.084 1.00 0.00 N ATOM 254 CA ASN A 18 9.655 -4.720 4.529 1.00 0.00 C ATOM 255 C ASN A 18 8.282 -4.911 5.218 1.00 0.00 C ATOM 256 O ASN A 18 8.242 -5.349 6.369 1.00 0.00 O ATOM 257 CB ASN A 18 10.275 -3.335 4.782 1.00 0.00 C ATOM 258 CG ASN A 18 10.450 -3.048 6.263 1.00 0.00 C ATOM 259 OD1 ASN A 18 11.336 -3.575 6.923 1.00 0.00 O ATOM 260 ND2 ASN A 18 9.610 -2.217 6.840 1.00 0.00 N ATOM 0 H ASN A 18 9.759 -4.131 2.519 1.00 0.00 H new ATOM 0 HA ASN A 18 10.296 -5.470 4.991 1.00 0.00 H new ATOM 0 HB2 ASN A 18 11.243 -3.276 4.285 1.00 0.00 H new ATOM 0 HB3 ASN A 18 9.641 -2.568 4.337 1.00 0.00 H new ATOM 0 HD21 ASN A 18 9.698 -2.013 7.835 1.00 0.00 H new ATOM 0 HD22 ASN A 18 8.871 -1.777 6.292 1.00 0.00 H new ATOM 267 N TYR A 19 7.162 -4.671 4.521 1.00 0.00 N ATOM 268 CA TYR A 19 5.819 -5.050 4.997 1.00 0.00 C ATOM 269 C TYR A 19 5.533 -6.553 4.814 1.00 0.00 C ATOM 270 O TYR A 19 4.795 -7.144 5.604 1.00 0.00 O ATOM 271 CB TYR A 19 4.749 -4.216 4.278 1.00 0.00 C ATOM 272 CG TYR A 19 4.924 -2.707 4.356 1.00 0.00 C ATOM 273 CD1 TYR A 19 5.214 -2.072 5.582 1.00 0.00 C ATOM 274 CD2 TYR A 19 4.784 -1.932 3.188 1.00 0.00 C ATOM 275 CE1 TYR A 19 5.377 -0.674 5.634 1.00 0.00 C ATOM 276 CE2 TYR A 19 4.976 -0.538 3.231 1.00 0.00 C ATOM 277 CZ TYR A 19 5.269 0.098 4.458 1.00 0.00 C ATOM 278 OH TYR A 19 5.454 1.445 4.512 1.00 0.00 O ATOM 0 H TYR A 19 7.159 -4.209 3.612 1.00 0.00 H new ATOM 0 HA TYR A 19 5.786 -4.844 6.067 1.00 0.00 H new ATOM 0 HB2 TYR A 19 4.733 -4.507 3.228 1.00 0.00 H new ATOM 0 HB3 TYR A 19 3.775 -4.472 4.695 1.00 0.00 H new ATOM 0 HD1 TYR A 19 5.311 -2.659 6.483 1.00 0.00 H new ATOM 0 HD2 TYR A 19 4.528 -2.410 2.254 1.00 0.00 H new ATOM 0 HE1 TYR A 19 5.585 -0.191 6.577 1.00 0.00 H new ATOM 0 HE2 TYR A 19 4.899 0.046 2.325 1.00 0.00 H new ATOM 0 HH TYR A 19 5.346 1.826 3.616 1.00 0.00 H new ATOM 288 N CYS A 20 6.137 -7.181 3.800 1.00 0.00 N ATOM 289 CA CYS A 20 6.038 -8.621 3.540 1.00 0.00 C ATOM 290 C CYS A 20 6.777 -9.477 4.589 1.00 0.00 C ATOM 291 O CYS A 20 6.315 -10.560 4.950 1.00 0.00 O ATOM 292 CB CYS A 20 6.574 -8.887 2.128 1.00 0.00 C ATOM 293 SG CYS A 20 6.151 -10.501 1.430 1.00 0.00 S ATOM 0 H CYS A 20 6.721 -6.692 3.122 1.00 0.00 H new ATOM 0 HA CYS A 20 4.992 -8.917 3.614 1.00 0.00 H new ATOM 0 HB2 CYS A 20 6.196 -8.111 1.462 1.00 0.00 H new ATOM 0 HB3 CYS A 20 7.660 -8.791 2.145 1.00 0.00 H new ATOM 298 N ASN A 21 7.906 -8.985 5.110 1.00 0.00 N ATOM 299 CA ASN A 21 8.719 -9.648 6.133 1.00 0.00 C ATOM 300 C ASN A 21 7.946 -9.841 7.455 1.00 0.00 C ATOM 301 O ASN A 21 7.635 -8.876 8.169 1.00 0.00 O ATOM 302 CB ASN A 21 10.022 -8.843 6.308 1.00 0.00 C ATOM 303 CG ASN A 21 11.012 -9.476 7.278 1.00 0.00 C ATOM 304 OD1 ASN A 21 10.836 -10.579 7.779 1.00 0.00 O ATOM 305 ND2 ASN A 21 12.098 -8.798 7.572 1.00 0.00 N ATOM 0 H ASN A 21 8.291 -8.085 4.821 1.00 0.00 H new ATOM 0 HA ASN A 21 8.969 -10.658 5.810 1.00 0.00 H new ATOM 0 HB2 ASN A 21 10.502 -8.731 5.336 1.00 0.00 H new ATOM 0 HB3 ASN A 21 9.774 -7.841 6.659 1.00 0.00 H new ATOM 0 HD21 ASN A 21 12.787 -9.191 8.213 1.00 0.00 H new ATOM 0 HD22 ASN A 21 12.252 -7.878 7.159 1.00 0.00 H new ATOM 313 N PHE B 1 5.460 3.086 -7.240 1.00 0.00 N ATOM 314 CA PHE B 1 6.708 2.327 -7.135 1.00 0.00 C ATOM 315 C PHE B 1 7.928 3.187 -7.507 1.00 0.00 C ATOM 316 O PHE B 1 8.016 3.678 -8.634 1.00 0.00 O ATOM 317 CB PHE B 1 6.659 1.097 -8.063 1.00 0.00 C ATOM 318 CG PHE B 1 5.835 -0.087 -7.587 1.00 0.00 C ATOM 319 CD1 PHE B 1 4.438 -0.108 -7.764 1.00 0.00 C ATOM 320 CD2 PHE B 1 6.480 -1.213 -7.035 1.00 0.00 C ATOM 321 CE1 PHE B 1 3.691 -1.239 -7.386 1.00 0.00 C ATOM 322 CE2 PHE B 1 5.735 -2.348 -6.671 1.00 0.00 C ATOM 323 CZ PHE B 1 4.341 -2.360 -6.842 1.00 0.00 C ATOM 0 H1 PHE B 1 4.692 2.451 -7.537 1.00 0.00 H new ATOM 0 H2 PHE B 1 5.228 3.502 -6.315 1.00 0.00 H new ATOM 0 H3 PHE B 1 5.573 3.845 -7.942 1.00 0.00 H new ATOM 0 HA PHE B 1 6.811 2.010 -6.097 1.00 0.00 H new ATOM 0 HB2 PHE B 1 6.269 1.416 -9.030 1.00 0.00 H new ATOM 0 HB3 PHE B 1 7.681 0.755 -8.229 1.00 0.00 H new ATOM 0 HD1 PHE B 1 3.938 0.748 -8.192 1.00 0.00 H new ATOM 0 HD2 PHE B 1 7.550 -1.203 -6.891 1.00 0.00 H new ATOM 0 HE1 PHE B 1 2.619 -1.246 -7.514 1.00 0.00 H new ATOM 0 HE2 PHE B 1 6.235 -3.212 -6.259 1.00 0.00 H new ATOM 0 HZ PHE B 1 3.769 -3.230 -6.556 1.00 0.00 H new ATOM 333 N VAL B 2 8.903 3.292 -6.592 1.00 0.00 N ATOM 334 CA VAL B 2 10.272 3.854 -6.753 1.00 0.00 C ATOM 335 C VAL B 2 10.354 5.358 -7.085 1.00 0.00 C ATOM 336 O VAL B 2 11.113 6.083 -6.442 1.00 0.00 O ATOM 337 CB VAL B 2 11.114 3.014 -7.745 1.00 0.00 C ATOM 338 CG1 VAL B 2 12.582 3.460 -7.781 1.00 0.00 C ATOM 339 CG2 VAL B 2 11.118 1.515 -7.404 1.00 0.00 C ATOM 0 H VAL B 2 8.752 2.962 -5.639 1.00 0.00 H new ATOM 0 HA VAL B 2 10.703 3.780 -5.755 1.00 0.00 H new ATOM 0 HB VAL B 2 10.636 3.178 -8.711 1.00 0.00 H new ATOM 0 HG11 VAL B 2 13.133 2.842 -8.490 1.00 0.00 H new ATOM 0 HG12 VAL B 2 12.638 4.504 -8.089 1.00 0.00 H new ATOM 0 HG13 VAL B 2 13.020 3.351 -6.789 1.00 0.00 H new ATOM 0 HG21 VAL B 2 11.724 0.978 -8.133 1.00 0.00 H new ATOM 0 HG22 VAL B 2 11.536 1.370 -6.408 1.00 0.00 H new ATOM 0 HG23 VAL B 2 10.097 1.134 -7.429 1.00 0.00 H new ATOM 349 N ASN B 3 9.577 5.842 -8.057 1.00 0.00 N ATOM 350 CA ASN B 3 9.513 7.235 -8.519 1.00 0.00 C ATOM 351 C ASN B 3 8.105 7.862 -8.382 1.00 0.00 C ATOM 352 O ASN B 3 7.919 9.032 -8.722 1.00 0.00 O ATOM 353 CB ASN B 3 10.022 7.294 -9.973 1.00 0.00 C ATOM 354 CG ASN B 3 11.475 6.870 -10.110 1.00 0.00 C ATOM 355 OD1 ASN B 3 12.394 7.575 -9.714 1.00 0.00 O ATOM 356 ND2 ASN B 3 11.738 5.709 -10.669 1.00 0.00 N ATOM 0 H ASN B 3 8.938 5.239 -8.574 1.00 0.00 H new ATOM 0 HA ASN B 3 10.153 7.837 -7.874 1.00 0.00 H new ATOM 0 HB2 ASN B 3 9.401 6.650 -10.596 1.00 0.00 H new ATOM 0 HB3 ASN B 3 9.908 8.310 -10.351 1.00 0.00 H new ATOM 0 HD21 ASN B 3 12.704 5.399 -10.771 1.00 0.00 H new ATOM 0 HD22 ASN B 3 10.975 5.118 -11.000 1.00 0.00 H new ATOM 363 N GLN B 4 7.114 7.105 -7.892 1.00 0.00 N ATOM 364 CA GLN B 4 5.731 7.550 -7.659 1.00 0.00 C ATOM 365 C GLN B 4 5.190 7.010 -6.326 1.00 0.00 C ATOM 366 O GLN B 4 5.432 5.852 -5.974 1.00 0.00 O ATOM 367 CB GLN B 4 4.818 7.093 -8.814 1.00 0.00 C ATOM 368 CG GLN B 4 5.124 7.743 -10.177 1.00 0.00 C ATOM 369 CD GLN B 4 4.873 9.253 -10.237 1.00 0.00 C ATOM 370 OE1 GLN B 4 4.278 9.871 -9.361 1.00 0.00 O ATOM 371 NE2 GLN B 4 5.290 9.912 -11.299 1.00 0.00 N ATOM 0 H GLN B 4 7.258 6.128 -7.637 1.00 0.00 H new ATOM 0 HA GLN B 4 5.736 8.639 -7.613 1.00 0.00 H new ATOM 0 HB2 GLN B 4 4.900 6.011 -8.917 1.00 0.00 H new ATOM 0 HB3 GLN B 4 3.783 7.310 -8.548 1.00 0.00 H new ATOM 0 HG2 GLN B 4 6.167 7.552 -10.430 1.00 0.00 H new ATOM 0 HG3 GLN B 4 4.517 7.257 -10.941 1.00 0.00 H new ATOM 0 HE21 GLN B 4 5.787 9.420 -12.041 1.00 0.00 H new ATOM 0 HE22 GLN B 4 5.115 10.914 -11.379 1.00 0.00 H new ATOM 380 N HIS B 5 4.446 7.845 -5.592 1.00 0.00 N ATOM 381 CA HIS B 5 3.845 7.518 -4.290 1.00 0.00 C ATOM 382 C HIS B 5 2.788 6.402 -4.384 1.00 0.00 C ATOM 383 O HIS B 5 2.152 6.212 -5.423 1.00 0.00 O ATOM 384 CB HIS B 5 3.227 8.783 -3.670 1.00 0.00 C ATOM 385 CG HIS B 5 4.198 9.925 -3.486 1.00 0.00 C ATOM 386 ND1 HIS B 5 4.545 10.858 -4.470 1.00 0.00 N ATOM 387 CD2 HIS B 5 4.882 10.218 -2.342 1.00 0.00 C ATOM 388 CE1 HIS B 5 5.427 11.690 -3.892 1.00 0.00 C ATOM 389 NE2 HIS B 5 5.639 11.336 -2.613 1.00 0.00 N ATOM 0 H HIS B 5 4.238 8.796 -5.895 1.00 0.00 H new ATOM 0 HA HIS B 5 4.644 7.142 -3.651 1.00 0.00 H new ATOM 0 HB2 HIS B 5 2.405 9.119 -4.303 1.00 0.00 H new ATOM 0 HB3 HIS B 5 2.799 8.526 -2.701 1.00 0.00 H new ATOM 0 HD2 HIS B 5 4.838 9.679 -1.407 1.00 0.00 H new ATOM 0 HE1 HIS B 5 5.900 12.526 -4.386 1.00 0.00 H new ATOM 0 HE2 HIS B 5 6.255 11.814 -1.955 1.00 0.00 H new ATOM 397 N LEU B 6 2.582 5.684 -3.274 1.00 0.00 N ATOM 398 CA LEU B 6 1.694 4.511 -3.171 1.00 0.00 C ATOM 399 C LEU B 6 0.708 4.608 -1.988 1.00 0.00 C ATOM 400 O LEU B 6 0.272 3.590 -1.460 1.00 0.00 O ATOM 401 CB LEU B 6 2.551 3.223 -3.116 1.00 0.00 C ATOM 402 CG LEU B 6 3.304 2.867 -4.410 1.00 0.00 C ATOM 403 CD1 LEU B 6 4.178 1.639 -4.148 1.00 0.00 C ATOM 404 CD2 LEU B 6 2.340 2.546 -5.556 1.00 0.00 C ATOM 0 H LEU B 6 3.042 5.907 -2.391 1.00 0.00 H new ATOM 0 HA LEU B 6 1.066 4.479 -4.061 1.00 0.00 H new ATOM 0 HB2 LEU B 6 3.278 3.327 -2.311 1.00 0.00 H new ATOM 0 HB3 LEU B 6 1.902 2.388 -2.854 1.00 0.00 H new ATOM 0 HG LEU B 6 3.907 3.727 -4.701 1.00 0.00 H new ATOM 0 HD11 LEU B 6 4.718 1.376 -5.058 1.00 0.00 H new ATOM 0 HD12 LEU B 6 4.891 1.863 -3.355 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.549 0.802 -3.845 1.00 0.00 H new ATOM 0 HD21 LEU B 6 2.909 2.300 -6.452 1.00 0.00 H new ATOM 0 HD22 LEU B 6 1.715 1.697 -5.279 1.00 0.00 H new ATOM 0 HD23 LEU B 6 1.709 3.412 -5.754 1.00 0.00 H new ATOM 416 N CYS B 7 0.376 5.814 -1.521 1.00 0.00 N ATOM 417 CA CYS B 7 -0.417 5.990 -0.301 1.00 0.00 C ATOM 418 C CYS B 7 -1.892 5.557 -0.437 1.00 0.00 C ATOM 419 O CYS B 7 -2.501 5.681 -1.503 1.00 0.00 O ATOM 420 CB CYS B 7 -0.312 7.440 0.170 1.00 0.00 C ATOM 421 SG CYS B 7 -0.736 7.673 1.915 1.00 0.00 S ATOM 0 H CYS B 7 0.646 6.688 -1.972 1.00 0.00 H new ATOM 0 HA CYS B 7 0.006 5.320 0.447 1.00 0.00 H new ATOM 0 HB2 CYS B 7 0.705 7.794 0.002 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -0.970 8.059 -0.440 1.00 0.00 H new ATOM 426 N GLY B 8 -2.490 5.098 0.666 1.00 0.00 N ATOM 427 CA GLY B 8 -3.889 4.662 0.741 1.00 0.00 C ATOM 428 C GLY B 8 -4.097 3.265 0.148 1.00 0.00 C ATOM 429 O GLY B 8 -3.269 2.373 0.352 1.00 0.00 O ATOM 0 H GLY B 8 -2.001 5.017 1.557 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -4.212 4.664 1.782 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -4.519 5.376 0.211 1.00 0.00 H new ATOM 433 N SER B 9 -5.187 3.073 -0.602 1.00 0.00 N ATOM 434 CA SER B 9 -5.523 1.803 -1.275 1.00 0.00 C ATOM 435 C SER B 9 -4.456 1.352 -2.283 1.00 0.00 C ATOM 436 O SER B 9 -4.271 0.153 -2.501 1.00 0.00 O ATOM 437 CB SER B 9 -6.865 1.930 -2.006 1.00 0.00 C ATOM 438 OG SER B 9 -7.883 2.360 -1.113 1.00 0.00 O ATOM 0 H SER B 9 -5.877 3.807 -0.765 1.00 0.00 H new ATOM 0 HA SER B 9 -5.578 1.049 -0.489 1.00 0.00 H new ATOM 0 HB2 SER B 9 -6.772 2.640 -2.828 1.00 0.00 H new ATOM 0 HB3 SER B 9 -7.139 0.970 -2.443 1.00 0.00 H new ATOM 0 HG SER B 9 -8.732 2.437 -1.597 1.00 0.00 H new ATOM 444 N HIS B 10 -3.682 2.292 -2.837 1.00 0.00 N ATOM 445 CA HIS B 10 -2.539 2.004 -3.708 1.00 0.00 C ATOM 446 C HIS B 10 -1.462 1.144 -3.027 1.00 0.00 C ATOM 447 O HIS B 10 -0.714 0.463 -3.728 1.00 0.00 O ATOM 448 CB HIS B 10 -1.939 3.319 -4.226 1.00 0.00 C ATOM 449 CG HIS B 10 -2.866 4.086 -5.140 1.00 0.00 C ATOM 450 ND1 HIS B 10 -3.926 4.903 -4.733 1.00 0.00 N ATOM 451 CD2 HIS B 10 -2.813 4.083 -6.503 1.00 0.00 C ATOM 452 CE1 HIS B 10 -4.484 5.375 -5.861 1.00 0.00 C ATOM 453 NE2 HIS B 10 -3.835 4.899 -6.938 1.00 0.00 N ATOM 0 H HIS B 10 -3.835 3.290 -2.690 1.00 0.00 H new ATOM 0 HA HIS B 10 -2.912 1.414 -4.545 1.00 0.00 H new ATOM 0 HB2 HIS B 10 -1.677 3.949 -3.376 1.00 0.00 H new ATOM 0 HB3 HIS B 10 -1.014 3.102 -4.759 1.00 0.00 H new ATOM 0 HD2 HIS B 10 -2.108 3.546 -7.121 1.00 0.00 H new ATOM 0 HE1 HIS B 10 -5.333 6.042 -5.897 1.00 0.00 H new ATOM 0 HE2 HIS B 10 -4.060 5.106 -7.911 1.00 0.00 H new ATOM 461 N LEU B 11 -1.401 1.106 -1.688 1.00 0.00 N ATOM 462 CA LEU B 11 -0.420 0.301 -0.959 1.00 0.00 C ATOM 463 C LEU B 11 -0.770 -1.194 -0.974 1.00 0.00 C ATOM 464 O LEU B 11 0.096 -2.015 -1.271 1.00 0.00 O ATOM 465 CB LEU B 11 -0.242 0.851 0.470 1.00 0.00 C ATOM 466 CG LEU B 11 0.884 0.170 1.272 1.00 0.00 C ATOM 467 CD1 LEU B 11 2.202 0.075 0.503 1.00 0.00 C ATOM 468 CD2 LEU B 11 1.156 0.951 2.555 1.00 0.00 C ATOM 0 H LEU B 11 -2.031 1.633 -1.084 1.00 0.00 H new ATOM 0 HA LEU B 11 0.538 0.383 -1.472 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -0.037 1.920 0.413 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.181 0.735 1.012 1.00 0.00 H new ATOM 0 HG LEU B 11 0.533 -0.841 1.479 1.00 0.00 H new ATOM 0 HD11 LEU B 11 2.952 -0.414 1.125 1.00 0.00 H new ATOM 0 HD12 LEU B 11 2.051 -0.505 -0.408 1.00 0.00 H new ATOM 0 HD13 LEU B 11 2.544 1.077 0.243 1.00 0.00 H new ATOM 0 HD21 LEU B 11 1.953 0.463 3.116 1.00 0.00 H new ATOM 0 HD22 LEU B 11 1.458 1.968 2.305 1.00 0.00 H new ATOM 0 HD23 LEU B 11 0.251 0.981 3.162 1.00 0.00 H new ATOM 480 N VAL B 12 -2.034 -1.565 -0.735 1.00 0.00 N ATOM 481 CA VAL B 12 -2.473 -2.958 -0.884 1.00 0.00 C ATOM 482 C VAL B 12 -2.463 -3.386 -2.353 1.00 0.00 C ATOM 483 O VAL B 12 -2.001 -4.481 -2.660 1.00 0.00 O ATOM 484 CB VAL B 12 -3.827 -3.229 -0.209 1.00 0.00 C ATOM 485 CG1 VAL B 12 -3.695 -3.072 1.308 1.00 0.00 C ATOM 486 CG2 VAL B 12 -4.995 -2.357 -0.682 1.00 0.00 C ATOM 0 H VAL B 12 -2.769 -0.922 -0.439 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.749 -3.578 -0.356 1.00 0.00 H new ATOM 0 HB VAL B 12 -4.074 -4.250 -0.502 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -4.659 -3.266 1.779 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -2.958 -3.781 1.684 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -3.374 -2.057 1.542 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -5.899 -2.634 -0.140 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -4.766 -1.308 -0.493 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -5.152 -2.508 -1.750 1.00 0.00 H new ATOM 496 N GLU B 13 -2.834 -2.491 -3.274 1.00 0.00 N ATOM 497 CA GLU B 13 -2.744 -2.741 -4.722 1.00 0.00 C ATOM 498 C GLU B 13 -1.299 -2.950 -5.217 1.00 0.00 C ATOM 499 O GLU B 13 -1.081 -3.713 -6.160 1.00 0.00 O ATOM 500 CB GLU B 13 -3.429 -1.615 -5.507 1.00 0.00 C ATOM 501 CG GLU B 13 -4.956 -1.678 -5.385 1.00 0.00 C ATOM 502 CD GLU B 13 -5.625 -0.539 -6.180 1.00 0.00 C ATOM 503 OE1 GLU B 13 -5.782 -0.675 -7.419 1.00 0.00 O ATOM 504 OE2 GLU B 13 -6.009 0.492 -5.579 1.00 0.00 O1- ATOM 0 H GLU B 13 -3.206 -1.571 -3.040 1.00 0.00 H new ATOM 0 HA GLU B 13 -3.268 -3.679 -4.906 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -3.075 -0.651 -5.142 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -3.146 -1.681 -6.558 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -5.314 -2.640 -5.752 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -5.243 -1.610 -4.336 1.00 0.00 H new ATOM 511 N ALA B 14 -0.306 -2.338 -4.565 1.00 0.00 N ATOM 512 CA ALA B 14 1.111 -2.607 -4.804 1.00 0.00 C ATOM 513 C ALA B 14 1.576 -3.919 -4.143 1.00 0.00 C ATOM 514 O ALA B 14 2.276 -4.716 -4.768 1.00 0.00 O ATOM 515 CB ALA B 14 1.919 -1.404 -4.314 1.00 0.00 C ATOM 0 H ALA B 14 -0.468 -1.632 -3.847 1.00 0.00 H new ATOM 0 HA ALA B 14 1.274 -2.746 -5.873 1.00 0.00 H new ATOM 0 HB1 ALA B 14 2.980 -1.585 -4.484 1.00 0.00 H new ATOM 0 HB2 ALA B 14 1.611 -0.512 -4.860 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.742 -1.256 -3.249 1.00 0.00 H new ATOM 521 N LEU B 15 1.146 -4.192 -2.904 1.00 0.00 N ATOM 522 CA LEU B 15 1.493 -5.417 -2.172 1.00 0.00 C ATOM 523 C LEU B 15 0.910 -6.684 -2.820 1.00 0.00 C ATOM 524 O LEU B 15 1.532 -7.740 -2.706 1.00 0.00 O ATOM 525 CB LEU B 15 1.086 -5.277 -0.691 1.00 0.00 C ATOM 526 CG LEU B 15 2.055 -4.396 0.124 1.00 0.00 C ATOM 527 CD1 LEU B 15 1.423 -3.966 1.448 1.00 0.00 C ATOM 528 CD2 LEU B 15 3.347 -5.150 0.453 1.00 0.00 C ATOM 0 H LEU B 15 0.541 -3.562 -2.377 1.00 0.00 H new ATOM 0 HA LEU B 15 2.575 -5.541 -2.222 1.00 0.00 H new ATOM 0 HB2 LEU B 15 0.084 -4.852 -0.635 1.00 0.00 H new ATOM 0 HB3 LEU B 15 1.038 -6.268 -0.239 1.00 0.00 H new ATOM 0 HG LEU B 15 2.276 -3.524 -0.492 1.00 0.00 H new ATOM 0 HD11 LEU B 15 2.127 -3.346 2.003 1.00 0.00 H new ATOM 0 HD12 LEU B 15 0.515 -3.396 1.250 1.00 0.00 H new ATOM 0 HD13 LEU B 15 1.175 -4.849 2.037 1.00 0.00 H new ATOM 0 HD21 LEU B 15 4.010 -4.503 1.028 1.00 0.00 H new ATOM 0 HD22 LEU B 15 3.111 -6.039 1.038 1.00 0.00 H new ATOM 0 HD23 LEU B 15 3.842 -5.446 -0.472 1.00 0.00 H new ATOM 540 N TYR B 16 -0.184 -6.591 -3.588 1.00 0.00 N ATOM 541 CA TYR B 16 -0.681 -7.680 -4.448 1.00 0.00 C ATOM 542 C TYR B 16 0.401 -8.226 -5.404 1.00 0.00 C ATOM 543 O TYR B 16 0.416 -9.420 -5.707 1.00 0.00 O ATOM 544 CB TYR B 16 -1.854 -7.184 -5.312 1.00 0.00 C ATOM 545 CG TYR B 16 -3.136 -6.794 -4.598 1.00 0.00 C ATOM 546 CD1 TYR B 16 -3.378 -7.174 -3.263 1.00 0.00 C ATOM 547 CD2 TYR B 16 -4.099 -6.033 -5.290 1.00 0.00 C ATOM 548 CE1 TYR B 16 -4.533 -6.733 -2.605 1.00 0.00 C ATOM 549 CE2 TYR B 16 -5.261 -5.587 -4.629 1.00 0.00 C ATOM 550 CZ TYR B 16 -5.467 -5.917 -3.274 1.00 0.00 C ATOM 551 OH TYR B 16 -6.559 -5.459 -2.610 1.00 0.00 O ATOM 0 H TYR B 16 -0.757 -5.749 -3.632 1.00 0.00 H new ATOM 0 HA TYR B 16 -0.992 -8.478 -3.774 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -1.510 -6.320 -5.882 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -2.095 -7.966 -6.032 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -2.672 -7.807 -2.746 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -3.946 -5.790 -6.331 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -4.709 -7.020 -1.579 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -5.992 -4.994 -5.159 1.00 0.00 H new ATOM 0 HH TYR B 16 -7.102 -4.910 -3.213 1.00 0.00 H new ATOM 561 N LEU B 17 1.308 -7.357 -5.871 1.00 0.00 N ATOM 562 CA LEU B 17 2.360 -7.673 -6.846 1.00 0.00 C ATOM 563 C LEU B 17 3.660 -8.181 -6.190 1.00 0.00 C ATOM 564 O LEU B 17 4.473 -8.829 -6.852 1.00 0.00 O ATOM 565 CB LEU B 17 2.647 -6.421 -7.705 1.00 0.00 C ATOM 566 CG LEU B 17 1.421 -5.726 -8.333 1.00 0.00 C ATOM 567 CD1 LEU B 17 1.873 -4.538 -9.181 1.00 0.00 C ATOM 568 CD2 LEU B 17 0.612 -6.670 -9.227 1.00 0.00 C ATOM 0 H LEU B 17 1.330 -6.383 -5.570 1.00 0.00 H new ATOM 0 HA LEU B 17 1.994 -8.488 -7.471 1.00 0.00 H new ATOM 0 HB2 LEU B 17 3.172 -5.694 -7.085 1.00 0.00 H new ATOM 0 HB3 LEU B 17 3.327 -6.706 -8.508 1.00 0.00 H new ATOM 0 HG LEU B 17 0.787 -5.400 -7.508 1.00 0.00 H new ATOM 0 HD11 LEU B 17 1.002 -4.053 -9.621 1.00 0.00 H new ATOM 0 HD12 LEU B 17 2.407 -3.825 -8.553 1.00 0.00 H new ATOM 0 HD13 LEU B 17 2.533 -4.888 -9.975 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -0.240 -6.134 -9.645 1.00 0.00 H new ATOM 0 HD22 LEU B 17 1.244 -7.035 -10.037 1.00 0.00 H new ATOM 0 HD23 LEU B 17 0.255 -7.514 -8.636 1.00 0.00 H new ATOM 580 N VAL B 18 3.864 -7.878 -4.901 1.00 0.00 N ATOM 581 CA VAL B 18 5.137 -8.064 -4.173 1.00 0.00 C ATOM 582 C VAL B 18 5.059 -9.165 -3.108 1.00 0.00 C ATOM 583 O VAL B 18 6.057 -9.839 -2.850 1.00 0.00 O ATOM 584 CB VAL B 18 5.574 -6.712 -3.565 1.00 0.00 C ATOM 585 CG1 VAL B 18 6.902 -6.772 -2.803 1.00 0.00 C ATOM 586 CG2 VAL B 18 5.743 -5.668 -4.675 1.00 0.00 C ATOM 0 H VAL B 18 3.129 -7.484 -4.314 1.00 0.00 H new ATOM 0 HA VAL B 18 5.890 -8.402 -4.885 1.00 0.00 H new ATOM 0 HB VAL B 18 4.785 -6.447 -2.861 1.00 0.00 H new ATOM 0 HG11 VAL B 18 7.139 -5.785 -2.407 1.00 0.00 H new ATOM 0 HG12 VAL B 18 6.818 -7.482 -1.980 1.00 0.00 H new ATOM 0 HG13 VAL B 18 7.695 -7.092 -3.479 1.00 0.00 H new ATOM 0 HG21 VAL B 18 6.051 -4.718 -4.237 1.00 0.00 H new ATOM 0 HG22 VAL B 18 6.503 -6.006 -5.380 1.00 0.00 H new ATOM 0 HG23 VAL B 18 4.796 -5.536 -5.198 1.00 0.00 H new ATOM 596 N CYS B 19 3.883 -9.372 -2.504 1.00 0.00 N ATOM 597 CA CYS B 19 3.687 -10.298 -1.379 1.00 0.00 C ATOM 598 C CYS B 19 2.360 -11.088 -1.405 1.00 0.00 C ATOM 599 O CYS B 19 2.307 -12.228 -0.929 1.00 0.00 O ATOM 600 CB CYS B 19 3.765 -9.467 -0.093 1.00 0.00 C ATOM 601 SG CYS B 19 4.122 -10.447 1.381 1.00 0.00 S ATOM 0 H CYS B 19 3.027 -8.894 -2.786 1.00 0.00 H new ATOM 0 HA CYS B 19 4.465 -11.059 -1.444 1.00 0.00 H new ATOM 0 HB2 CYS B 19 4.537 -8.706 -0.209 1.00 0.00 H new ATOM 0 HB3 CYS B 19 2.820 -8.944 0.049 1.00 0.00 H new ATOM 606 N GLY B 20 1.284 -10.496 -1.938 1.00 0.00 N ATOM 607 CA GLY B 20 -0.062 -11.078 -1.940 1.00 0.00 C ATOM 608 C GLY B 20 -0.563 -11.398 -0.526 1.00 0.00 C ATOM 609 O GLY B 20 -0.447 -10.582 0.389 1.00 0.00 O ATOM 0 H GLY B 20 1.326 -9.582 -2.388 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -0.754 -10.385 -2.419 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -0.060 -11.990 -2.537 1.00 0.00 H new