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= 0.00897 USER MOD Single : A 12 SER OG : rot 180:sc= 0.0473 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0.00643 X(o=0.0064,f=0) 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= 0.976 K(o=0.98,f=-1.9!) USER MOD Single : B 1 PHE N :NH3+ 170:sc= 0.103 (180deg=0.0291) USER MOD Single : B 3 ASN : amide:sc= -0.0273 X(o=-0.027,f=-0.027) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=-0.39) USER MOD Single : B 5 HIS : no HD1:sc= 0.15 K(o=0.15,f=-1) 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) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 77 N CYS A 6 4.280 5.899 2.875 1.00 0.00 N ATOM 78 CA CYS A 6 4.334 6.075 1.418 1.00 0.00 C ATOM 79 C CYS A 6 3.153 6.898 0.836 1.00 0.00 C ATOM 80 O CYS A 6 3.120 7.201 -0.359 1.00 0.00 O ATOM 81 CB CYS A 6 4.483 4.694 0.770 1.00 0.00 C ATOM 82 SG CYS A 6 5.086 4.722 -0.937 1.00 0.00 S ATOM 0 HA CYS A 6 5.204 6.685 1.176 1.00 0.00 H new ATOM 0 HB2 CYS A 6 5.167 4.096 1.373 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.516 4.191 0.792 1.00 0.00 H new ATOM 87 N CYS A 7 2.191 7.306 1.674 1.00 0.00 N ATOM 88 CA CYS A 7 1.151 8.272 1.320 1.00 0.00 C ATOM 89 C CYS A 7 1.688 9.718 1.205 1.00 0.00 C ATOM 90 O CYS A 7 1.109 10.532 0.483 1.00 0.00 O ATOM 91 CB CYS A 7 0.032 8.169 2.367 1.00 0.00 C ATOM 92 SG CYS A 7 -1.557 8.888 1.873 1.00 0.00 S ATOM 0 H CYS A 7 2.115 6.966 2.633 1.00 0.00 H new ATOM 0 HA CYS A 7 0.767 8.030 0.329 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.123 7.117 2.608 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.366 8.659 3.281 1.00 0.00 H new ATOM 97 N THR A 8 2.798 10.041 1.887 1.00 0.00 N ATOM 98 CA THR A 8 3.421 11.386 1.920 1.00 0.00 C ATOM 99 C THR A 8 4.909 11.377 1.544 1.00 0.00 C ATOM 100 O THR A 8 5.372 12.289 0.853 1.00 0.00 O ATOM 101 CB THR A 8 3.250 12.044 3.300 1.00 0.00 C ATOM 102 OG1 THR A 8 3.762 11.204 4.316 1.00 0.00 O ATOM 103 CG2 THR A 8 1.783 12.326 3.627 1.00 0.00 C ATOM 0 H THR A 8 3.306 9.358 2.449 1.00 0.00 H new ATOM 0 HA THR A 8 2.895 11.969 1.164 1.00 0.00 H new ATOM 0 HB THR A 8 3.797 12.986 3.260 1.00 0.00 H new ATOM 0 HG1 THR A 8 3.647 11.637 5.187 1.00 0.00 H new ATOM 0 HG21 THR A 8 1.712 12.790 4.611 1.00 0.00 H new ATOM 0 HG22 THR A 8 1.366 12.998 2.877 1.00 0.00 H new ATOM 0 HG23 THR A 8 1.224 11.390 3.626 1.00 0.00 H new ATOM 111 N SER A 9 5.646 10.326 1.918 1.00 0.00 N ATOM 112 CA SER A 9 6.958 9.967 1.358 1.00 0.00 C ATOM 113 C SER A 9 6.800 9.005 0.167 1.00 0.00 C ATOM 114 O SER A 9 5.688 8.594 -0.155 1.00 0.00 O ATOM 115 CB SER A 9 7.835 9.368 2.463 1.00 0.00 C ATOM 116 OG SER A 9 9.189 9.308 2.044 1.00 0.00 O ATOM 0 H SER A 9 5.337 9.678 2.643 1.00 0.00 H new ATOM 0 HA SER A 9 7.448 10.863 0.977 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.754 9.972 3.367 1.00 0.00 H new ATOM 0 HB3 SER A 9 7.481 8.368 2.715 1.00 0.00 H new ATOM 0 HG SER A 9 9.737 8.925 2.761 1.00 0.00 H new ATOM 122 N ILE A 10 7.891 8.640 -0.509 1.00 0.00 N ATOM 123 CA ILE A 10 7.888 7.756 -1.691 1.00 0.00 C ATOM 124 C ILE A 10 8.689 6.475 -1.400 1.00 0.00 C ATOM 125 O ILE A 10 9.750 6.520 -0.773 1.00 0.00 O ATOM 126 CB ILE A 10 8.374 8.534 -2.937 1.00 0.00 C ATOM 127 CG1 ILE A 10 7.417 9.714 -3.236 1.00 0.00 C ATOM 128 CG2 ILE A 10 8.463 7.621 -4.175 1.00 0.00 C ATOM 129 CD1 ILE A 10 7.984 10.738 -4.222 1.00 0.00 C ATOM 0 H ILE A 10 8.826 8.955 -0.249 1.00 0.00 H new ATOM 0 HA ILE A 10 6.873 7.429 -1.915 1.00 0.00 H new ATOM 0 HB ILE A 10 9.372 8.914 -2.719 1.00 0.00 H new ATOM 0 HG12 ILE A 10 6.483 9.319 -3.635 1.00 0.00 H new ATOM 0 HG13 ILE A 10 7.176 10.219 -2.301 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.808 8.201 -5.031 1.00 0.00 H new ATOM 0 HG22 ILE A 10 9.165 6.811 -3.980 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.479 7.204 -4.391 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.255 11.533 -4.380 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.903 11.163 -3.817 1.00 0.00 H new ATOM 0 HD13 ILE A 10 8.198 10.248 -5.172 1.00 0.00 H new ATOM 141 N CYS A 11 8.167 5.330 -1.847 1.00 0.00 N ATOM 142 CA CYS A 11 8.671 3.983 -1.557 1.00 0.00 C ATOM 143 C CYS A 11 8.793 3.118 -2.826 1.00 0.00 C ATOM 144 O CYS A 11 8.255 3.454 -3.882 1.00 0.00 O ATOM 145 CB CYS A 11 7.751 3.319 -0.519 1.00 0.00 C ATOM 146 SG CYS A 11 6.068 2.947 -1.091 1.00 0.00 S ATOM 0 H CYS A 11 7.344 5.315 -2.449 1.00 0.00 H new ATOM 0 HA CYS A 11 9.679 4.071 -1.152 1.00 0.00 H new ATOM 0 HB2 CYS A 11 8.217 2.391 -0.187 1.00 0.00 H new ATOM 0 HB3 CYS A 11 7.684 3.971 0.352 1.00 0.00 H new ATOM 151 N SER A 12 9.491 1.985 -2.722 1.00 0.00 N ATOM 152 CA SER A 12 9.696 1.017 -3.811 1.00 0.00 C ATOM 153 C SER A 12 9.553 -0.432 -3.317 1.00 0.00 C ATOM 154 O SER A 12 9.344 -0.672 -2.126 1.00 0.00 O ATOM 155 CB SER A 12 11.073 1.263 -4.446 1.00 0.00 C ATOM 156 OG SER A 12 11.153 0.606 -5.701 1.00 0.00 O ATOM 0 H SER A 12 9.944 1.704 -1.853 1.00 0.00 H new ATOM 0 HA SER A 12 8.923 1.162 -4.566 1.00 0.00 H new ATOM 0 HB2 SER A 12 11.237 2.333 -4.575 1.00 0.00 H new ATOM 0 HB3 SER A 12 11.858 0.898 -3.784 1.00 0.00 H new ATOM 0 HG SER A 12 12.033 0.769 -6.100 1.00 0.00 H new ATOM 162 N LEU A 13 9.693 -1.405 -4.219 1.00 0.00 N ATOM 163 CA LEU A 13 9.573 -2.849 -3.963 1.00 0.00 C ATOM 164 C LEU A 13 10.392 -3.312 -2.745 1.00 0.00 C ATOM 165 O LEU A 13 9.878 -4.045 -1.902 1.00 0.00 O ATOM 166 CB LEU A 13 9.979 -3.564 -5.268 1.00 0.00 C ATOM 167 CG LEU A 13 9.901 -5.105 -5.236 1.00 0.00 C ATOM 168 CD1 LEU A 13 9.589 -5.645 -6.633 1.00 0.00 C ATOM 169 CD2 LEU A 13 11.209 -5.763 -4.786 1.00 0.00 C ATOM 0 H LEU A 13 9.903 -1.202 -5.196 1.00 0.00 H new ATOM 0 HA LEU A 13 8.547 -3.103 -3.696 1.00 0.00 H new ATOM 0 HB2 LEU A 13 9.340 -3.202 -6.073 1.00 0.00 H new ATOM 0 HB3 LEU A 13 11.000 -3.275 -5.517 1.00 0.00 H new ATOM 0 HG LEU A 13 9.116 -5.347 -4.519 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.536 -6.733 -6.599 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.633 -5.246 -6.972 1.00 0.00 H new ATOM 0 HD13 LEU A 13 10.375 -5.341 -7.324 1.00 0.00 H new ATOM 0 HD21 LEU A 13 11.090 -6.846 -4.784 1.00 0.00 H new ATOM 0 HD22 LEU A 13 12.010 -5.487 -5.472 1.00 0.00 H new ATOM 0 HD23 LEU A 13 11.460 -5.424 -3.781 1.00 0.00 H new ATOM 181 N TYR A 14 11.628 -2.823 -2.608 1.00 0.00 N ATOM 182 CA TYR A 14 12.513 -3.114 -1.472 1.00 0.00 C ATOM 183 C TYR A 14 11.908 -2.722 -0.107 1.00 0.00 C ATOM 184 O TYR A 14 12.112 -3.417 0.890 1.00 0.00 O ATOM 185 CB TYR A 14 13.839 -2.373 -1.711 1.00 0.00 C ATOM 186 CG TYR A 14 14.776 -2.383 -0.517 1.00 0.00 C ATOM 187 CD1 TYR A 14 15.567 -3.516 -0.243 1.00 0.00 C ATOM 188 CD2 TYR A 14 14.810 -1.273 0.352 1.00 0.00 C ATOM 189 CE1 TYR A 14 16.389 -3.543 0.900 1.00 0.00 C ATOM 190 CE2 TYR A 14 15.621 -1.303 1.502 1.00 0.00 C ATOM 191 CZ TYR A 14 16.415 -2.437 1.779 1.00 0.00 C ATOM 192 OH TYR A 14 17.198 -2.457 2.894 1.00 0.00 O ATOM 0 H TYR A 14 12.052 -2.201 -3.297 1.00 0.00 H new ATOM 0 HA TYR A 14 12.665 -4.192 -1.421 1.00 0.00 H new ATOM 0 HB2 TYR A 14 14.347 -2.825 -2.563 1.00 0.00 H new ATOM 0 HB3 TYR A 14 13.622 -1.339 -1.981 1.00 0.00 H new ATOM 0 HD1 TYR A 14 15.543 -4.365 -0.910 1.00 0.00 H new ATOM 0 HD2 TYR A 14 14.213 -0.399 0.135 1.00 0.00 H new ATOM 0 HE1 TYR A 14 17.000 -4.410 1.105 1.00 0.00 H new ATOM 0 HE2 TYR A 14 15.636 -0.457 2.173 1.00 0.00 H new ATOM 0 HH TYR A 14 17.093 -1.614 3.382 1.00 0.00 H new ATOM 202 N GLN A 15 11.135 -1.631 -0.054 1.00 0.00 N ATOM 203 CA GLN A 15 10.436 -1.186 1.160 1.00 0.00 C ATOM 204 C GLN A 15 9.146 -1.988 1.381 1.00 0.00 C ATOM 205 O GLN A 15 8.851 -2.393 2.504 1.00 0.00 O ATOM 206 CB GLN A 15 10.101 0.311 1.065 1.00 0.00 C ATOM 207 CG GLN A 15 11.326 1.230 0.965 1.00 0.00 C ATOM 208 CD GLN A 15 12.041 1.415 2.304 1.00 0.00 C ATOM 209 OE1 GLN A 15 11.837 2.391 3.015 1.00 0.00 O ATOM 210 NE2 GLN A 15 12.892 0.499 2.719 1.00 0.00 N ATOM 0 H GLN A 15 10.975 -1.026 -0.859 1.00 0.00 H new ATOM 0 HA GLN A 15 11.100 -1.356 2.008 1.00 0.00 H new ATOM 0 HB2 GLN A 15 9.467 0.474 0.193 1.00 0.00 H new ATOM 0 HB3 GLN A 15 9.518 0.597 1.941 1.00 0.00 H new ATOM 0 HG2 GLN A 15 12.026 0.816 0.239 1.00 0.00 H new ATOM 0 HG3 GLN A 15 11.014 2.204 0.588 1.00 0.00 H new ATOM 0 HE21 GLN A 15 13.078 -0.323 2.144 1.00 0.00 H new ATOM 0 HE22 GLN A 15 13.365 0.611 3.616 1.00 0.00 H new ATOM 219 N LEU A 16 8.394 -2.256 0.307 1.00 0.00 N ATOM 220 CA LEU A 16 7.142 -3.024 0.372 1.00 0.00 C ATOM 221 C LEU A 16 7.349 -4.493 0.780 1.00 0.00 C ATOM 222 O LEU A 16 6.473 -5.076 1.416 1.00 0.00 O ATOM 223 CB LEU A 16 6.386 -2.927 -0.961 1.00 0.00 C ATOM 224 CG LEU A 16 5.906 -1.524 -1.360 1.00 0.00 C ATOM 225 CD1 LEU A 16 4.859 -1.622 -2.468 1.00 0.00 C ATOM 226 CD2 LEU A 16 5.291 -0.705 -0.223 1.00 0.00 C ATOM 0 H LEU A 16 8.636 -1.946 -0.634 1.00 0.00 H new ATOM 0 HA LEU A 16 6.540 -2.574 1.161 1.00 0.00 H new ATOM 0 HB2 LEU A 16 7.033 -3.307 -1.752 1.00 0.00 H new ATOM 0 HB3 LEU A 16 5.519 -3.586 -0.914 1.00 0.00 H new ATOM 0 HG LEU A 16 6.810 -1.008 -1.684 1.00 0.00 H new ATOM 0 HD11 LEU A 16 4.526 -0.621 -2.743 1.00 0.00 H new ATOM 0 HD12 LEU A 16 5.295 -2.111 -3.339 1.00 0.00 H new ATOM 0 HD13 LEU A 16 4.008 -2.203 -2.114 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.983 0.269 -0.602 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.423 -1.230 0.176 1.00 0.00 H new ATOM 0 HD23 LEU A 16 6.028 -0.570 0.568 1.00 0.00 H new ATOM 238 N GLU A 17 8.519 -5.080 0.514 1.00 0.00 N ATOM 239 CA GLU A 17 8.884 -6.399 1.051 1.00 0.00 C ATOM 240 C GLU A 17 8.860 -6.455 2.590 1.00 0.00 C ATOM 241 O GLU A 17 8.555 -7.508 3.147 1.00 0.00 O ATOM 242 CB GLU A 17 10.277 -6.826 0.559 1.00 0.00 C ATOM 243 CG GLU A 17 10.266 -7.418 -0.853 1.00 0.00 C ATOM 244 CD GLU A 17 11.591 -8.151 -1.126 1.00 0.00 C ATOM 245 OE1 GLU A 17 11.727 -9.321 -0.691 1.00 0.00 O ATOM 246 OE2 GLU A 17 12.508 -7.566 -1.753 1.00 0.00 O1- ATOM 0 H GLU A 17 9.238 -4.660 -0.075 1.00 0.00 H new ATOM 0 HA GLU A 17 8.125 -7.088 0.680 1.00 0.00 H new ATOM 0 HB2 GLU A 17 10.942 -5.962 0.578 1.00 0.00 H new ATOM 0 HB3 GLU A 17 10.689 -7.561 1.250 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.430 -8.109 -0.960 1.00 0.00 H new ATOM 0 HG3 GLU A 17 10.121 -6.626 -1.587 1.00 0.00 H new ATOM 253 N ASN A 18 9.111 -5.348 3.302 1.00 0.00 N ATOM 254 CA ASN A 18 9.147 -5.321 4.772 1.00 0.00 C ATOM 255 C ASN A 18 7.780 -5.629 5.430 1.00 0.00 C ATOM 256 O ASN A 18 7.724 -5.976 6.611 1.00 0.00 O ATOM 257 CB ASN A 18 9.712 -3.958 5.212 1.00 0.00 C ATOM 258 CG ASN A 18 10.021 -3.894 6.699 1.00 0.00 C ATOM 259 OD1 ASN A 18 9.336 -3.244 7.477 1.00 0.00 O ATOM 260 ND2 ASN A 18 11.072 -4.549 7.144 1.00 0.00 N ATOM 0 H ASN A 18 9.296 -4.441 2.873 1.00 0.00 H new ATOM 0 HA ASN A 18 9.797 -6.124 5.119 1.00 0.00 H new ATOM 0 HB2 ASN A 18 10.621 -3.749 4.648 1.00 0.00 H new ATOM 0 HB3 ASN A 18 8.995 -3.176 4.962 1.00 0.00 H new ATOM 0 HD21 ASN A 18 11.313 -4.514 8.134 1.00 0.00 H new ATOM 0 HD22 ASN A 18 11.645 -5.092 6.498 1.00 0.00 H new ATOM 267 N TYR A 19 6.686 -5.558 4.666 1.00 0.00 N ATOM 268 CA TYR A 19 5.333 -5.917 5.102 1.00 0.00 C ATOM 269 C TYR A 19 5.088 -7.444 5.152 1.00 0.00 C ATOM 270 O TYR A 19 4.075 -7.877 5.709 1.00 0.00 O ATOM 271 CB TYR A 19 4.319 -5.265 4.156 1.00 0.00 C ATOM 272 CG TYR A 19 4.200 -3.752 4.248 1.00 0.00 C ATOM 273 CD1 TYR A 19 5.207 -2.907 3.738 1.00 0.00 C ATOM 274 CD2 TYR A 19 3.035 -3.187 4.802 1.00 0.00 C ATOM 275 CE1 TYR A 19 5.041 -1.511 3.762 1.00 0.00 C ATOM 276 CE2 TYR A 19 2.864 -1.793 4.824 1.00 0.00 C ATOM 277 CZ TYR A 19 3.856 -0.947 4.285 1.00 0.00 C ATOM 278 OH TYR A 19 3.676 0.403 4.295 1.00 0.00 O ATOM 0 H TYR A 19 6.718 -5.239 3.698 1.00 0.00 H new ATOM 0 HA TYR A 19 5.214 -5.551 6.122 1.00 0.00 H new ATOM 0 HB2 TYR A 19 4.586 -5.527 3.132 1.00 0.00 H new ATOM 0 HB3 TYR A 19 3.338 -5.699 4.351 1.00 0.00 H new ATOM 0 HD1 TYR A 19 6.110 -3.334 3.327 1.00 0.00 H new ATOM 0 HD2 TYR A 19 2.269 -3.829 5.212 1.00 0.00 H new ATOM 0 HE1 TYR A 19 5.821 -0.869 3.380 1.00 0.00 H new ATOM 0 HE2 TYR A 19 1.970 -1.367 5.255 1.00 0.00 H new ATOM 0 HH TYR A 19 2.804 0.614 4.690 1.00 0.00 H new ATOM 288 N CYS A 20 5.964 -8.266 4.552 1.00 0.00 N ATOM 289 CA CYS A 20 5.737 -9.709 4.366 1.00 0.00 C ATOM 290 C CYS A 20 6.997 -10.598 4.447 1.00 0.00 C ATOM 291 O CYS A 20 6.953 -11.663 5.067 1.00 0.00 O ATOM 292 CB CYS A 20 4.998 -9.902 3.030 1.00 0.00 C ATOM 293 SG CYS A 20 5.752 -9.139 1.564 1.00 0.00 S ATOM 0 H CYS A 20 6.858 -7.945 4.179 1.00 0.00 H new ATOM 0 HA CYS A 20 5.137 -10.050 5.210 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.902 -10.972 2.846 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.989 -9.506 3.139 1.00 0.00 H new ATOM 298 N ASN A 21 8.130 -10.179 3.874 1.00 0.00 N ATOM 299 CA ASN A 21 9.394 -10.924 3.884 1.00 0.00 C ATOM 300 C ASN A 21 10.156 -10.734 5.211 1.00 0.00 C ATOM 301 O ASN A 21 10.520 -9.611 5.590 1.00 0.00 O ATOM 302 CB ASN A 21 10.222 -10.528 2.643 1.00 0.00 C ATOM 303 CG ASN A 21 11.489 -11.360 2.465 1.00 0.00 C ATOM 304 OD1 ASN A 21 11.834 -12.216 3.269 1.00 0.00 O ATOM 305 ND2 ASN A 21 12.232 -11.143 1.404 1.00 0.00 N ATOM 0 H ASN A 21 8.195 -9.290 3.378 1.00 0.00 H new ATOM 0 HA ASN A 21 9.190 -11.993 3.824 1.00 0.00 H new ATOM 0 HB2 ASN A 21 9.601 -10.632 1.753 1.00 0.00 H new ATOM 0 HB3 ASN A 21 10.496 -9.476 2.719 1.00 0.00 H new ATOM 0 HD21 ASN A 21 13.084 -11.685 1.259 1.00 0.00 H new ATOM 0 HD22 ASN A 21 11.957 -10.433 0.725 1.00 0.00 H new ATOM 313 N PHE B 1 5.011 3.658 -6.745 1.00 0.00 N ATOM 314 CA PHE B 1 6.341 3.052 -6.825 1.00 0.00 C ATOM 315 C PHE B 1 7.417 4.050 -7.291 1.00 0.00 C ATOM 316 O PHE B 1 7.209 4.775 -8.265 1.00 0.00 O ATOM 317 CB PHE B 1 6.318 1.849 -7.786 1.00 0.00 C ATOM 318 CG PHE B 1 5.702 0.570 -7.245 1.00 0.00 C ATOM 319 CD1 PHE B 1 6.481 -0.289 -6.446 1.00 0.00 C ATOM 320 CD2 PHE B 1 4.392 0.191 -7.601 1.00 0.00 C ATOM 321 CE1 PHE B 1 5.959 -1.519 -6.012 1.00 0.00 C ATOM 322 CE2 PHE B 1 3.868 -1.039 -7.163 1.00 0.00 C ATOM 323 CZ PHE B 1 4.653 -1.896 -6.372 1.00 0.00 C ATOM 0 H1 PHE B 1 4.299 2.915 -6.593 1.00 0.00 H new ATOM 0 H2 PHE B 1 4.983 4.331 -5.952 1.00 0.00 H new ATOM 0 H3 PHE B 1 4.804 4.160 -7.632 1.00 0.00 H new ATOM 0 HA PHE B 1 6.601 2.727 -5.817 1.00 0.00 H new ATOM 0 HB2 PHE B 1 5.773 2.139 -8.684 1.00 0.00 H new ATOM 0 HB3 PHE B 1 7.342 1.634 -8.090 1.00 0.00 H new ATOM 0 HD1 PHE B 1 7.484 -0.001 -6.166 1.00 0.00 H new ATOM 0 HD2 PHE B 1 3.789 0.847 -8.212 1.00 0.00 H new ATOM 0 HE1 PHE B 1 6.561 -2.175 -5.401 1.00 0.00 H new ATOM 0 HE2 PHE B 1 2.863 -1.325 -7.434 1.00 0.00 H new ATOM 0 HZ PHE B 1 4.253 -2.843 -6.041 1.00 0.00 H new ATOM 333 N VAL B 2 8.581 4.016 -6.628 1.00 0.00 N ATOM 334 CA VAL B 2 9.906 4.631 -6.897 1.00 0.00 C ATOM 335 C VAL B 2 9.975 6.152 -7.137 1.00 0.00 C ATOM 336 O VAL B 2 10.841 6.819 -6.570 1.00 0.00 O ATOM 337 CB VAL B 2 10.703 3.807 -7.937 1.00 0.00 C ATOM 338 CG1 VAL B 2 10.233 3.965 -9.389 1.00 0.00 C ATOM 339 CG2 VAL B 2 12.201 4.127 -7.880 1.00 0.00 C ATOM 0 H VAL B 2 8.629 3.479 -5.762 1.00 0.00 H new ATOM 0 HA VAL B 2 10.404 4.571 -5.929 1.00 0.00 H new ATOM 0 HB VAL B 2 10.512 2.774 -7.647 1.00 0.00 H new ATOM 0 HG11 VAL B 2 10.853 3.349 -10.041 1.00 0.00 H new ATOM 0 HG12 VAL B 2 9.193 3.648 -9.471 1.00 0.00 H new ATOM 0 HG13 VAL B 2 10.319 5.010 -9.688 1.00 0.00 H new ATOM 0 HG21 VAL B 2 12.729 3.530 -8.624 1.00 0.00 H new ATOM 0 HG22 VAL B 2 12.355 5.186 -8.088 1.00 0.00 H new ATOM 0 HG23 VAL B 2 12.586 3.893 -6.887 1.00 0.00 H new ATOM 349 N ASN B 3 9.068 6.716 -7.933 1.00 0.00 N ATOM 350 CA ASN B 3 8.942 8.142 -8.252 1.00 0.00 C ATOM 351 C ASN B 3 7.551 8.716 -7.886 1.00 0.00 C ATOM 352 O ASN B 3 7.358 9.932 -7.941 1.00 0.00 O ATOM 353 CB ASN B 3 9.289 8.301 -9.746 1.00 0.00 C ATOM 354 CG ASN B 3 9.360 9.750 -10.202 1.00 0.00 C ATOM 355 OD1 ASN B 3 8.511 10.243 -10.932 1.00 0.00 O ATOM 356 ND2 ASN B 3 10.384 10.476 -9.807 1.00 0.00 N ATOM 0 H ASN B 3 8.356 6.157 -8.403 1.00 0.00 H new ATOM 0 HA ASN B 3 9.633 8.728 -7.646 1.00 0.00 H new ATOM 0 HB2 ASN B 3 10.247 7.820 -9.941 1.00 0.00 H new ATOM 0 HB3 ASN B 3 8.542 7.777 -10.342 1.00 0.00 H new ATOM 0 HD21 ASN B 3 10.468 11.447 -10.109 1.00 0.00 H new ATOM 0 HD22 ASN B 3 11.094 10.068 -9.198 1.00 0.00 H new ATOM 363 N GLN B 4 6.592 7.867 -7.488 1.00 0.00 N ATOM 364 CA GLN B 4 5.232 8.258 -7.091 1.00 0.00 C ATOM 365 C GLN B 4 4.763 7.580 -5.790 1.00 0.00 C ATOM 366 O GLN B 4 5.156 6.454 -5.470 1.00 0.00 O ATOM 367 CB GLN B 4 4.246 8.021 -8.251 1.00 0.00 C ATOM 368 CG GLN B 4 4.051 6.538 -8.619 1.00 0.00 C ATOM 369 CD GLN B 4 3.089 6.305 -9.784 1.00 0.00 C ATOM 370 OE1 GLN B 4 2.514 7.212 -10.378 1.00 0.00 O ATOM 371 NE2 GLN B 4 2.871 5.063 -10.164 1.00 0.00 N ATOM 0 H GLN B 4 6.746 6.860 -7.432 1.00 0.00 H new ATOM 0 HA GLN B 4 5.256 9.325 -6.870 1.00 0.00 H new ATOM 0 HB2 GLN B 4 3.279 8.448 -7.985 1.00 0.00 H new ATOM 0 HB3 GLN B 4 4.601 8.559 -9.130 1.00 0.00 H new ATOM 0 HG2 GLN B 4 5.020 6.107 -8.870 1.00 0.00 H new ATOM 0 HG3 GLN B 4 3.681 6.003 -7.744 1.00 0.00 H new ATOM 0 HE21 GLN B 4 3.338 4.293 -9.685 1.00 0.00 H new ATOM 0 HE22 GLN B 4 2.235 4.871 -10.938 1.00 0.00 H new ATOM 380 N HIS B 5 3.897 8.281 -5.056 1.00 0.00 N ATOM 381 CA HIS B 5 3.300 7.874 -3.778 1.00 0.00 C ATOM 382 C HIS B 5 2.348 6.672 -3.908 1.00 0.00 C ATOM 383 O HIS B 5 1.774 6.429 -4.973 1.00 0.00 O ATOM 384 CB HIS B 5 2.546 9.082 -3.196 1.00 0.00 C ATOM 385 CG HIS B 5 3.418 10.297 -2.988 1.00 0.00 C ATOM 386 ND1 HIS B 5 3.819 11.199 -3.981 1.00 0.00 N ATOM 387 CD2 HIS B 5 3.980 10.669 -1.806 1.00 0.00 C ATOM 388 CE1 HIS B 5 4.617 12.089 -3.365 1.00 0.00 C ATOM 389 NE2 HIS B 5 4.722 11.800 -2.057 1.00 0.00 N ATOM 0 H HIS B 5 3.573 9.202 -5.353 1.00 0.00 H new ATOM 0 HA HIS B 5 4.105 7.552 -3.117 1.00 0.00 H new ATOM 0 HB2 HIS B 5 1.726 9.344 -3.865 1.00 0.00 H new ATOM 0 HB3 HIS B 5 2.101 8.797 -2.243 1.00 0.00 H new ATOM 0 HD2 HIS B 5 3.866 10.172 -0.854 1.00 0.00 H new ATOM 0 HE1 HIS B 5 5.105 12.920 -3.853 1.00 0.00 H new ATOM 0 HE2 HIS B 5 5.259 12.328 -1.369 1.00 0.00 H new ATOM 397 N LEU B 6 2.139 5.953 -2.801 1.00 0.00 N ATOM 398 CA LEU B 6 1.201 4.831 -2.674 1.00 0.00 C ATOM 399 C LEU B 6 0.437 4.935 -1.344 1.00 0.00 C ATOM 400 O LEU B 6 1.041 4.940 -0.270 1.00 0.00 O ATOM 401 CB LEU B 6 1.965 3.495 -2.756 1.00 0.00 C ATOM 402 CG LEU B 6 2.617 3.176 -4.114 1.00 0.00 C ATOM 403 CD1 LEU B 6 3.531 1.961 -3.951 1.00 0.00 C ATOM 404 CD2 LEU B 6 1.568 2.860 -5.182 1.00 0.00 C ATOM 0 H LEU B 6 2.639 6.144 -1.933 1.00 0.00 H new ATOM 0 HA LEU B 6 0.482 4.870 -3.492 1.00 0.00 H new ATOM 0 HB2 LEU B 6 2.743 3.496 -1.993 1.00 0.00 H new ATOM 0 HB3 LEU B 6 1.275 2.688 -2.507 1.00 0.00 H new ATOM 0 HG LEU B 6 3.181 4.052 -4.434 1.00 0.00 H new ATOM 0 HD11 LEU B 6 3.998 1.726 -4.907 1.00 0.00 H new ATOM 0 HD12 LEU B 6 4.303 2.183 -3.215 1.00 0.00 H new ATOM 0 HD13 LEU B 6 2.944 1.107 -3.615 1.00 0.00 H new ATOM 0 HD21 LEU B 6 2.065 2.640 -6.127 1.00 0.00 H new ATOM 0 HD22 LEU B 6 0.981 1.996 -4.871 1.00 0.00 H new ATOM 0 HD23 LEU B 6 0.909 3.719 -5.310 1.00 0.00 H new ATOM 416 N CYS B 7 -0.894 4.996 -1.412 1.00 0.00 N ATOM 417 CA CYS B 7 -1.778 5.197 -0.258 1.00 0.00 C ATOM 418 C CYS B 7 -3.070 4.372 -0.390 1.00 0.00 C ATOM 419 O CYS B 7 -3.535 4.133 -1.508 1.00 0.00 O ATOM 420 CB CYS B 7 -2.078 6.699 -0.155 1.00 0.00 C ATOM 421 SG CYS B 7 -2.695 7.249 1.454 1.00 0.00 S ATOM 0 H CYS B 7 -1.402 4.905 -2.292 1.00 0.00 H new ATOM 0 HA CYS B 7 -1.288 4.852 0.653 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -1.168 7.252 -0.386 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -2.812 6.960 -0.917 1.00 0.00 H new ATOM 426 N GLY B 8 -3.663 3.940 0.729 1.00 0.00 N ATOM 427 CA GLY B 8 -4.946 3.223 0.751 1.00 0.00 C ATOM 428 C GLY B 8 -4.979 1.991 -0.163 1.00 0.00 C ATOM 429 O GLY B 8 -4.045 1.187 -0.179 1.00 0.00 O ATOM 0 H GLY B 8 -3.262 4.079 1.656 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -5.161 2.912 1.773 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -5.740 3.907 0.452 1.00 0.00 H new ATOM 433 N SER B 9 -6.040 1.857 -0.964 1.00 0.00 N ATOM 434 CA SER B 9 -6.232 0.740 -1.906 1.00 0.00 C ATOM 435 C SER B 9 -5.086 0.586 -2.918 1.00 0.00 C ATOM 436 O SER B 9 -4.722 -0.539 -3.261 1.00 0.00 O ATOM 437 CB SER B 9 -7.545 0.923 -2.676 1.00 0.00 C ATOM 438 OG SER B 9 -8.637 1.065 -1.777 1.00 0.00 O ATOM 0 H SER B 9 -6.805 2.531 -0.980 1.00 0.00 H new ATOM 0 HA SER B 9 -6.255 -0.165 -1.299 1.00 0.00 H new ATOM 0 HB2 SER B 9 -7.478 1.802 -3.317 1.00 0.00 H new ATOM 0 HB3 SER B 9 -7.713 0.066 -3.328 1.00 0.00 H new ATOM 0 HG SER B 9 -9.466 1.183 -2.286 1.00 0.00 H new ATOM 444 N HIS B 10 -4.459 1.686 -3.355 1.00 0.00 N ATOM 445 CA HIS B 10 -3.316 1.648 -4.279 1.00 0.00 C ATOM 446 C HIS B 10 -2.061 1.061 -3.621 1.00 0.00 C ATOM 447 O HIS B 10 -1.314 0.331 -4.273 1.00 0.00 O ATOM 448 CB HIS B 10 -3.039 3.054 -4.831 1.00 0.00 C ATOM 449 CG HIS B 10 -4.217 3.658 -5.558 1.00 0.00 C ATOM 450 ND1 HIS B 10 -5.190 4.487 -4.987 1.00 0.00 N ATOM 451 CD2 HIS B 10 -4.520 3.468 -6.875 1.00 0.00 C ATOM 452 CE1 HIS B 10 -6.053 4.778 -5.976 1.00 0.00 C ATOM 453 NE2 HIS B 10 -5.674 4.180 -7.119 1.00 0.00 N ATOM 0 H HIS B 10 -4.730 2.629 -3.078 1.00 0.00 H new ATOM 0 HA HIS B 10 -3.578 0.987 -5.105 1.00 0.00 H new ATOM 0 HB2 HIS B 10 -2.755 3.710 -4.008 1.00 0.00 H new ATOM 0 HB3 HIS B 10 -2.188 3.008 -5.510 1.00 0.00 H new ATOM 0 HD2 HIS B 10 -3.964 2.876 -7.587 1.00 0.00 H new ATOM 0 HE1 HIS B 10 -6.927 5.403 -5.868 1.00 0.00 H new ATOM 0 HE2 HIS B 10 -6.158 4.243 -8.014 1.00 0.00 H new ATOM 461 N LEU B 11 -1.858 1.304 -2.320 1.00 0.00 N ATOM 462 CA LEU B 11 -0.801 0.654 -1.539 1.00 0.00 C ATOM 463 C LEU B 11 -1.108 -0.834 -1.301 1.00 0.00 C ATOM 464 O LEU B 11 -0.198 -1.651 -1.395 1.00 0.00 O ATOM 465 CB LEU B 11 -0.577 1.423 -0.224 1.00 0.00 C ATOM 466 CG LEU B 11 0.532 0.847 0.677 1.00 0.00 C ATOM 467 CD1 LEU B 11 1.911 0.822 0.015 1.00 0.00 C ATOM 468 CD2 LEU B 11 0.644 1.693 1.943 1.00 0.00 C ATOM 0 H LEU B 11 -2.424 1.958 -1.779 1.00 0.00 H new ATOM 0 HA LEU B 11 0.127 0.684 -2.109 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -0.332 2.458 -0.461 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.512 1.437 0.337 1.00 0.00 H new ATOM 0 HG LEU B 11 0.244 -0.183 0.890 1.00 0.00 H new ATOM 0 HD11 LEU B 11 2.640 0.404 0.709 1.00 0.00 H new ATOM 0 HD12 LEU B 11 1.872 0.207 -0.884 1.00 0.00 H new ATOM 0 HD13 LEU B 11 2.205 1.837 -0.252 1.00 0.00 H new ATOM 0 HD21 LEU B 11 1.428 1.288 2.583 1.00 0.00 H new ATOM 0 HD22 LEU B 11 0.890 2.720 1.674 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -0.306 1.676 2.478 1.00 0.00 H new ATOM 480 N VAL B 12 -2.371 -1.208 -1.062 1.00 0.00 N ATOM 481 CA VAL B 12 -2.782 -2.623 -0.940 1.00 0.00 C ATOM 482 C VAL B 12 -2.516 -3.392 -2.242 1.00 0.00 C ATOM 483 O VAL B 12 -1.928 -4.472 -2.206 1.00 0.00 O ATOM 484 CB VAL B 12 -4.260 -2.743 -0.511 1.00 0.00 C ATOM 485 CG1 VAL B 12 -4.767 -4.190 -0.504 1.00 0.00 C ATOM 486 CG2 VAL B 12 -4.466 -2.180 0.902 1.00 0.00 C ATOM 0 H VAL B 12 -3.138 -0.546 -0.947 1.00 0.00 H new ATOM 0 HA VAL B 12 -2.175 -3.077 -0.157 1.00 0.00 H new ATOM 0 HB VAL B 12 -4.823 -2.173 -1.250 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -5.812 -4.208 -0.194 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -4.678 -4.611 -1.505 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -4.172 -4.781 0.192 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -5.515 -2.275 1.182 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -3.850 -2.736 1.609 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -4.180 -1.128 0.920 1.00 0.00 H new ATOM 496 N GLU B 13 -2.859 -2.822 -3.401 1.00 0.00 N ATOM 497 CA GLU B 13 -2.546 -3.422 -4.708 1.00 0.00 C ATOM 498 C GLU B 13 -1.031 -3.512 -4.958 1.00 0.00 C ATOM 499 O GLU B 13 -0.544 -4.557 -5.392 1.00 0.00 O ATOM 500 CB GLU B 13 -3.228 -2.635 -5.839 1.00 0.00 C ATOM 501 CG GLU B 13 -4.742 -2.879 -5.880 1.00 0.00 C ATOM 502 CD GLU B 13 -5.390 -2.129 -7.060 1.00 0.00 C ATOM 503 OE1 GLU B 13 -5.794 -0.953 -6.896 1.00 0.00 O ATOM 504 OE2 GLU B 13 -5.507 -2.716 -8.165 1.00 0.00 O1- ATOM 0 H GLU B 13 -3.359 -1.935 -3.463 1.00 0.00 H new ATOM 0 HA GLU B 13 -2.935 -4.440 -4.696 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -3.036 -1.570 -5.706 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -2.789 -2.921 -6.795 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -4.940 -3.947 -5.971 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -5.193 -2.550 -4.944 1.00 0.00 H new ATOM 511 N ALA B 14 -0.264 -2.468 -4.627 1.00 0.00 N ATOM 512 CA ALA B 14 1.196 -2.482 -4.729 1.00 0.00 C ATOM 513 C ALA B 14 1.844 -3.539 -3.811 1.00 0.00 C ATOM 514 O ALA B 14 2.777 -4.233 -4.217 1.00 0.00 O ATOM 515 CB ALA B 14 1.707 -1.078 -4.411 1.00 0.00 C ATOM 0 H ALA B 14 -0.642 -1.587 -4.279 1.00 0.00 H new ATOM 0 HA ALA B 14 1.478 -2.765 -5.743 1.00 0.00 H new ATOM 0 HB1 ALA B 14 2.795 -1.062 -4.480 1.00 0.00 H new ATOM 0 HB2 ALA B 14 1.288 -0.368 -5.124 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.404 -0.800 -3.401 1.00 0.00 H new ATOM 521 N LEU B 15 1.315 -3.724 -2.600 1.00 0.00 N ATOM 522 CA LEU B 15 1.747 -4.765 -1.669 1.00 0.00 C ATOM 523 C LEU B 15 1.416 -6.168 -2.185 1.00 0.00 C ATOM 524 O LEU B 15 2.252 -7.059 -2.071 1.00 0.00 O ATOM 525 CB LEU B 15 1.126 -4.501 -0.286 1.00 0.00 C ATOM 526 CG LEU B 15 1.858 -3.374 0.464 1.00 0.00 C ATOM 527 CD1 LEU B 15 1.032 -2.848 1.634 1.00 0.00 C ATOM 528 CD2 LEU B 15 3.167 -3.900 1.044 1.00 0.00 C ATOM 0 H LEU B 15 0.561 -3.143 -2.233 1.00 0.00 H new ATOM 0 HA LEU B 15 2.833 -4.726 -1.580 1.00 0.00 H new ATOM 0 HB2 LEU B 15 0.075 -4.236 -0.404 1.00 0.00 H new ATOM 0 HB3 LEU B 15 1.160 -5.414 0.308 1.00 0.00 H new ATOM 0 HG LEU B 15 2.031 -2.574 -0.256 1.00 0.00 H new ATOM 0 HD11 LEU B 15 1.581 -2.054 2.139 1.00 0.00 H new ATOM 0 HD12 LEU B 15 0.085 -2.455 1.263 1.00 0.00 H new ATOM 0 HD13 LEU B 15 0.839 -3.659 2.336 1.00 0.00 H new ATOM 0 HD21 LEU B 15 3.679 -3.097 1.573 1.00 0.00 H new ATOM 0 HD22 LEU B 15 2.957 -4.715 1.737 1.00 0.00 H new ATOM 0 HD23 LEU B 15 3.802 -4.265 0.237 1.00 0.00 H new ATOM 540 N TYR B 16 0.263 -6.370 -2.825 1.00 0.00 N ATOM 541 CA TYR B 16 -0.075 -7.645 -3.467 1.00 0.00 C ATOM 542 C TYR B 16 0.762 -7.937 -4.731 1.00 0.00 C ATOM 543 O TYR B 16 1.005 -9.108 -5.038 1.00 0.00 O ATOM 544 CB TYR B 16 -1.586 -7.698 -3.734 1.00 0.00 C ATOM 545 CG TYR B 16 -2.486 -7.778 -2.504 1.00 0.00 C ATOM 546 CD1 TYR B 16 -2.016 -8.268 -1.265 1.00 0.00 C ATOM 547 CD2 TYR B 16 -3.839 -7.394 -2.620 1.00 0.00 C ATOM 548 CE1 TYR B 16 -2.880 -8.382 -0.167 1.00 0.00 C ATOM 549 CE2 TYR B 16 -4.709 -7.504 -1.517 1.00 0.00 C ATOM 550 CZ TYR B 16 -4.231 -7.997 -0.283 1.00 0.00 C ATOM 551 OH TYR B 16 -5.061 -8.105 0.790 1.00 0.00 O ATOM 0 H TYR B 16 -0.462 -5.658 -2.914 1.00 0.00 H new ATOM 0 HA TYR B 16 0.188 -8.447 -2.777 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -1.864 -6.812 -4.305 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -1.792 -8.562 -4.366 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -0.981 -8.558 -1.163 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -4.210 -7.013 -3.560 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -2.509 -8.766 0.772 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -5.744 -7.211 -1.616 1.00 0.00 H new ATOM 0 HH TYR B 16 -5.958 -7.797 0.542 1.00 0.00 H new ATOM 561 N LEU B 17 1.271 -6.908 -5.419 1.00 0.00 N ATOM 562 CA LEU B 17 2.267 -7.036 -6.494 1.00 0.00 C ATOM 563 C LEU B 17 3.649 -7.495 -5.982 1.00 0.00 C ATOM 564 O LEU B 17 4.349 -8.228 -6.683 1.00 0.00 O ATOM 565 CB LEU B 17 2.383 -5.680 -7.233 1.00 0.00 C ATOM 566 CG LEU B 17 1.704 -5.583 -8.610 1.00 0.00 C ATOM 567 CD1 LEU B 17 2.396 -6.470 -9.647 1.00 0.00 C ATOM 568 CD2 LEU B 17 0.216 -5.940 -8.578 1.00 0.00 C ATOM 0 H LEU B 17 0.997 -5.942 -5.241 1.00 0.00 H new ATOM 0 HA LEU B 17 1.925 -7.813 -7.178 1.00 0.00 H new ATOM 0 HB2 LEU B 17 1.963 -4.906 -6.591 1.00 0.00 H new ATOM 0 HB3 LEU B 17 3.441 -5.450 -7.358 1.00 0.00 H new ATOM 0 HG LEU B 17 1.798 -4.535 -8.895 1.00 0.00 H new ATOM 0 HD11 LEU B 17 1.887 -6.374 -10.606 1.00 0.00 H new ATOM 0 HD12 LEU B 17 3.435 -6.160 -9.755 1.00 0.00 H new ATOM 0 HD13 LEU B 17 2.359 -7.509 -9.320 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -0.201 -5.851 -9.581 1.00 0.00 H new ATOM 0 HD22 LEU B 17 0.095 -6.964 -8.224 1.00 0.00 H new ATOM 0 HD23 LEU B 17 -0.307 -5.260 -7.906 1.00 0.00 H new ATOM 580 N VAL B 18 4.045 -7.075 -4.774 1.00 0.00 N ATOM 581 CA VAL B 18 5.383 -7.322 -4.192 1.00 0.00 C ATOM 582 C VAL B 18 5.432 -8.592 -3.339 1.00 0.00 C ATOM 583 O VAL B 18 6.337 -9.413 -3.495 1.00 0.00 O ATOM 584 CB VAL B 18 5.840 -6.077 -3.407 1.00 0.00 C ATOM 585 CG1 VAL B 18 7.110 -6.300 -2.577 1.00 0.00 C ATOM 586 CG2 VAL B 18 6.114 -4.946 -4.402 1.00 0.00 C ATOM 0 H VAL B 18 3.435 -6.541 -4.155 1.00 0.00 H new ATOM 0 HA VAL B 18 6.082 -7.498 -5.010 1.00 0.00 H new ATOM 0 HB VAL B 18 5.038 -5.835 -2.710 1.00 0.00 H new ATOM 0 HG11 VAL B 18 7.369 -5.380 -2.053 1.00 0.00 H new ATOM 0 HG12 VAL B 18 6.935 -7.094 -1.851 1.00 0.00 H new ATOM 0 HG13 VAL B 18 7.930 -6.585 -3.236 1.00 0.00 H new ATOM 0 HG21 VAL B 18 6.439 -4.057 -3.862 1.00 0.00 H new ATOM 0 HG22 VAL B 18 6.895 -5.254 -5.097 1.00 0.00 H new ATOM 0 HG23 VAL B 18 5.203 -4.721 -4.957 1.00 0.00 H new ATOM 596 N CYS B 19 4.444 -8.786 -2.468 1.00 0.00 N ATOM 597 CA CYS B 19 4.270 -9.987 -1.654 1.00 0.00 C ATOM 598 C CYS B 19 3.605 -11.088 -2.500 1.00 0.00 C ATOM 599 O CYS B 19 2.382 -11.105 -2.666 1.00 0.00 O ATOM 600 CB CYS B 19 3.454 -9.625 -0.402 1.00 0.00 C ATOM 601 SG CYS B 19 4.155 -8.296 0.621 1.00 0.00 S ATOM 0 H CYS B 19 3.718 -8.088 -2.304 1.00 0.00 H new ATOM 0 HA CYS B 19 5.232 -10.377 -1.321 1.00 0.00 H new ATOM 0 HB2 CYS B 19 2.452 -9.332 -0.714 1.00 0.00 H new ATOM 0 HB3 CYS B 19 3.348 -10.518 0.214 1.00 0.00 H new ATOM 606 N GLY B 20 4.410 -11.994 -3.064 1.00 0.00 N ATOM 607 CA GLY B 20 3.940 -13.071 -3.952 1.00 0.00 C ATOM 608 C GLY B 20 3.084 -14.137 -3.251 1.00 0.00 C ATOM 609 O GLY B 20 2.181 -14.712 -3.861 1.00 0.00 O ATOM 0 H GLY B 20 5.419 -12.003 -2.917 1.00 0.00 H new ATOM 0 HA2 GLY B 20 3.360 -12.631 -4.763 1.00 0.00 H new ATOM 0 HA3 GLY B 20 4.804 -13.556 -4.406 1.00 0.00 H new