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 Set 1.1: B 4 GLN : amide:sc= 0.534 K(o=1,f=-0.54) USER MOD Set 1.2: B 10 HIS : no HD1:sc= 0.493 K(o=1,f=-1.1) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.00215 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0.0102 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 K(o=0,f=-0.53) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0.028) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.0795 K(o=-0.079,f=-1.4) USER MOD Single : B 1 PHE N :NH3+ 151:sc= 0.00222 (180deg=0) USER MOD Single : B 3 ASN : amide:sc= 0 X(o=0,f=-0.45) USER MOD Single : B 5 HIS : no HD1:sc= -0.146 K(o=-0.15,f=-1.1) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 77 N CYS A 6 2.716 3.585 4.400 1.00 0.00 N ATOM 78 CA CYS A 6 3.698 4.206 3.503 1.00 0.00 C ATOM 79 C CYS A 6 3.573 5.753 3.521 1.00 0.00 C ATOM 80 O CYS A 6 2.559 6.287 3.970 1.00 0.00 O ATOM 81 CB CYS A 6 3.507 3.582 2.105 1.00 0.00 C ATOM 82 SG CYS A 6 4.357 4.361 0.704 1.00 0.00 S ATOM 0 HA CYS A 6 4.718 4.009 3.834 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.830 2.542 2.156 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.439 3.574 1.886 1.00 0.00 H new ATOM 87 N CYS A 7 4.601 6.440 3.007 1.00 0.00 N ATOM 88 CA CYS A 7 4.722 7.868 2.663 1.00 0.00 C ATOM 89 C CYS A 7 4.443 8.930 3.763 1.00 0.00 C ATOM 90 O CYS A 7 3.615 8.753 4.655 1.00 0.00 O ATOM 91 CB CYS A 7 4.037 8.166 1.313 1.00 0.00 C ATOM 92 SG CYS A 7 2.255 8.527 1.278 1.00 0.00 S ATOM 0 H CYS A 7 5.472 5.953 2.796 1.00 0.00 H new ATOM 0 HA CYS A 7 5.798 8.009 2.562 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.552 9.016 0.865 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.210 7.309 0.662 1.00 0.00 H new ATOM 97 N THR A 8 5.102 10.096 3.750 1.00 0.00 N ATOM 98 CA THR A 8 6.219 10.559 2.893 1.00 0.00 C ATOM 99 C THR A 8 7.510 9.754 3.156 1.00 0.00 C ATOM 100 O THR A 8 7.769 9.377 4.299 1.00 0.00 O ATOM 101 CB THR A 8 6.474 12.054 3.194 1.00 0.00 C ATOM 102 OG1 THR A 8 5.263 12.786 3.141 1.00 0.00 O ATOM 103 CG2 THR A 8 7.447 12.760 2.250 1.00 0.00 C ATOM 0 H THR A 8 4.841 10.826 4.413 1.00 0.00 H new ATOM 0 HA THR A 8 5.945 10.412 1.848 1.00 0.00 H new ATOM 0 HB THR A 8 6.922 12.040 4.187 1.00 0.00 H new ATOM 0 HG1 THR A 8 5.442 13.730 3.336 1.00 0.00 H new ATOM 0 HG21 THR A 8 7.554 13.802 2.550 1.00 0.00 H new ATOM 0 HG22 THR A 8 8.419 12.268 2.295 1.00 0.00 H new ATOM 0 HG23 THR A 8 7.063 12.714 1.231 1.00 0.00 H new ATOM 111 N SER A 9 8.363 9.441 2.174 1.00 0.00 N ATOM 112 CA SER A 9 8.353 9.776 0.735 1.00 0.00 C ATOM 113 C SER A 9 7.908 8.585 -0.146 1.00 0.00 C ATOM 114 O SER A 9 7.071 7.786 0.277 1.00 0.00 O ATOM 115 CB SER A 9 9.748 10.316 0.371 1.00 0.00 C ATOM 116 OG SER A 9 10.739 9.319 0.570 1.00 0.00 O ATOM 0 H SER A 9 9.183 8.875 2.392 1.00 0.00 H new ATOM 0 HA SER A 9 7.608 10.546 0.535 1.00 0.00 H new ATOM 0 HB2 SER A 9 9.757 10.643 -0.669 1.00 0.00 H new ATOM 0 HB3 SER A 9 9.976 11.190 0.982 1.00 0.00 H new ATOM 0 HG SER A 9 11.618 9.680 0.332 1.00 0.00 H new ATOM 122 N ILE A 10 8.398 8.481 -1.388 1.00 0.00 N ATOM 123 CA ILE A 10 8.097 7.386 -2.329 1.00 0.00 C ATOM 124 C ILE A 10 8.695 6.074 -1.791 1.00 0.00 C ATOM 125 O ILE A 10 9.913 5.970 -1.622 1.00 0.00 O ATOM 126 CB ILE A 10 8.629 7.746 -3.744 1.00 0.00 C ATOM 127 CG1 ILE A 10 7.910 9.006 -4.283 1.00 0.00 C ATOM 128 CG2 ILE A 10 8.475 6.592 -4.755 1.00 0.00 C ATOM 129 CD1 ILE A 10 8.463 9.561 -5.601 1.00 0.00 C ATOM 0 H ILE A 10 9.034 9.175 -1.781 1.00 0.00 H new ATOM 0 HA ILE A 10 7.020 7.246 -2.418 1.00 0.00 H new ATOM 0 HB ILE A 10 9.696 7.941 -3.634 1.00 0.00 H new ATOM 0 HG12 ILE A 10 6.855 8.771 -4.421 1.00 0.00 H new ATOM 0 HG13 ILE A 10 7.966 9.788 -3.526 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.864 6.903 -5.724 1.00 0.00 H new ATOM 0 HG22 ILE A 10 9.031 5.723 -4.403 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.421 6.333 -4.853 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.892 10.442 -5.893 1.00 0.00 H new ATOM 0 HD12 ILE A 10 9.510 9.834 -5.470 1.00 0.00 H new ATOM 0 HD13 ILE A 10 8.381 8.801 -6.379 1.00 0.00 H new ATOM 141 N CYS A 11 7.853 5.070 -1.513 1.00 0.00 N ATOM 142 CA CYS A 11 8.278 3.861 -0.796 1.00 0.00 C ATOM 143 C CYS A 11 9.028 2.860 -1.690 1.00 0.00 C ATOM 144 O CYS A 11 10.099 2.386 -1.312 1.00 0.00 O ATOM 145 CB CYS A 11 7.061 3.227 -0.108 1.00 0.00 C ATOM 146 SG CYS A 11 6.338 4.309 1.153 1.00 0.00 S ATOM 0 H CYS A 11 6.867 5.072 -1.776 1.00 0.00 H new ATOM 0 HA CYS A 11 9.003 4.155 -0.037 1.00 0.00 H new ATOM 0 HB2 CYS A 11 6.305 2.992 -0.857 1.00 0.00 H new ATOM 0 HB3 CYS A 11 7.358 2.285 0.353 1.00 0.00 H new ATOM 151 N SER A 12 8.506 2.583 -2.891 1.00 0.00 N ATOM 152 CA SER A 12 9.026 1.572 -3.832 1.00 0.00 C ATOM 153 C SER A 12 9.057 0.126 -3.289 1.00 0.00 C ATOM 154 O SER A 12 8.884 -0.138 -2.095 1.00 0.00 O ATOM 155 CB SER A 12 10.392 2.014 -4.384 1.00 0.00 C ATOM 156 OG SER A 12 10.699 1.297 -5.570 1.00 0.00 O ATOM 0 H SER A 12 7.684 3.069 -3.250 1.00 0.00 H new ATOM 0 HA SER A 12 8.306 1.525 -4.649 1.00 0.00 H new ATOM 0 HB2 SER A 12 10.379 3.084 -4.591 1.00 0.00 H new ATOM 0 HB3 SER A 12 11.167 1.843 -3.637 1.00 0.00 H new ATOM 0 HG SER A 12 11.570 1.589 -5.912 1.00 0.00 H new ATOM 162 N LEU A 13 9.280 -0.836 -4.190 1.00 0.00 N ATOM 163 CA LEU A 13 9.284 -2.283 -3.929 1.00 0.00 C ATOM 164 C LEU A 13 10.212 -2.674 -2.769 1.00 0.00 C ATOM 165 O LEU A 13 9.837 -3.492 -1.932 1.00 0.00 O ATOM 166 CB LEU A 13 9.689 -2.976 -5.243 1.00 0.00 C ATOM 167 CG LEU A 13 9.653 -4.520 -5.221 1.00 0.00 C ATOM 168 CD1 LEU A 13 9.374 -5.054 -6.629 1.00 0.00 C ATOM 169 CD2 LEU A 13 10.973 -5.154 -4.772 1.00 0.00 C ATOM 0 H LEU A 13 9.472 -0.619 -5.168 1.00 0.00 H new ATOM 0 HA LEU A 13 8.292 -2.604 -3.612 1.00 0.00 H new ATOM 0 HB2 LEU A 13 9.028 -2.626 -6.036 1.00 0.00 H new ATOM 0 HB3 LEU A 13 10.698 -2.657 -5.505 1.00 0.00 H new ATOM 0 HG LEU A 13 8.871 -4.784 -4.509 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.350 -6.144 -6.607 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.412 -4.677 -6.977 1.00 0.00 H new ATOM 0 HD13 LEU A 13 10.161 -4.722 -7.306 1.00 0.00 H new ATOM 0 HD21 LEU A 13 10.876 -6.240 -4.780 1.00 0.00 H new ATOM 0 HD22 LEU A 13 11.770 -4.856 -5.453 1.00 0.00 H new ATOM 0 HD23 LEU A 13 11.213 -4.819 -3.763 1.00 0.00 H new ATOM 181 N TYR A 14 11.389 -2.046 -2.688 1.00 0.00 N ATOM 182 CA TYR A 14 12.393 -2.283 -1.644 1.00 0.00 C ATOM 183 C TYR A 14 11.830 -2.129 -0.217 1.00 0.00 C ATOM 184 O TYR A 14 12.202 -2.894 0.677 1.00 0.00 O ATOM 185 CB TYR A 14 13.560 -1.311 -1.881 1.00 0.00 C ATOM 186 CG TYR A 14 14.584 -1.288 -0.761 1.00 0.00 C ATOM 187 CD1 TYR A 14 15.599 -2.262 -0.703 1.00 0.00 C ATOM 188 CD2 TYR A 14 14.479 -0.320 0.257 1.00 0.00 C ATOM 189 CE1 TYR A 14 16.507 -2.271 0.374 1.00 0.00 C ATOM 190 CE2 TYR A 14 15.370 -0.337 1.345 1.00 0.00 C ATOM 191 CZ TYR A 14 16.391 -1.311 1.406 1.00 0.00 C ATOM 192 OH TYR A 14 17.255 -1.321 2.460 1.00 0.00 O ATOM 0 H TYR A 14 11.678 -1.340 -3.365 1.00 0.00 H new ATOM 0 HA TYR A 14 12.729 -3.318 -1.714 1.00 0.00 H new ATOM 0 HB2 TYR A 14 14.060 -1.581 -2.811 1.00 0.00 H new ATOM 0 HB3 TYR A 14 13.160 -0.306 -2.014 1.00 0.00 H new ATOM 0 HD1 TYR A 14 15.682 -3.003 -1.485 1.00 0.00 H new ATOM 0 HD2 TYR A 14 13.712 0.438 0.202 1.00 0.00 H new ATOM 0 HE1 TYR A 14 17.292 -3.012 0.412 1.00 0.00 H new ATOM 0 HE2 TYR A 14 15.274 0.395 2.134 1.00 0.00 H new ATOM 0 HH TYR A 14 17.030 -0.591 3.074 1.00 0.00 H new ATOM 202 N GLN A 15 10.908 -1.181 -0.001 1.00 0.00 N ATOM 203 CA GLN A 15 10.251 -0.986 1.303 1.00 0.00 C ATOM 204 C GLN A 15 9.000 -1.859 1.450 1.00 0.00 C ATOM 205 O GLN A 15 8.683 -2.323 2.547 1.00 0.00 O ATOM 206 CB GLN A 15 9.878 0.485 1.517 1.00 0.00 C ATOM 207 CG GLN A 15 11.122 1.381 1.508 1.00 0.00 C ATOM 208 CD GLN A 15 10.835 2.845 1.851 1.00 0.00 C ATOM 209 OE1 GLN A 15 9.766 3.228 2.310 1.00 0.00 O ATOM 210 NE2 GLN A 15 11.795 3.729 1.666 1.00 0.00 N ATOM 0 H GLN A 15 10.596 -0.529 -0.721 1.00 0.00 H new ATOM 0 HA GLN A 15 10.970 -1.288 2.064 1.00 0.00 H new ATOM 0 HB2 GLN A 15 9.190 0.806 0.735 1.00 0.00 H new ATOM 0 HB3 GLN A 15 9.354 0.595 2.467 1.00 0.00 H new ATOM 0 HG2 GLN A 15 11.847 0.987 2.220 1.00 0.00 H new ATOM 0 HG3 GLN A 15 11.585 1.333 0.522 1.00 0.00 H new ATOM 0 HE21 GLN A 15 12.694 3.434 1.285 1.00 0.00 H new ATOM 0 HE22 GLN A 15 11.639 4.709 1.904 1.00 0.00 H new ATOM 219 N LEU A 16 8.301 -2.120 0.341 1.00 0.00 N ATOM 220 CA LEU A 16 7.134 -3.010 0.332 1.00 0.00 C ATOM 221 C LEU A 16 7.477 -4.454 0.753 1.00 0.00 C ATOM 222 O LEU A 16 6.643 -5.125 1.358 1.00 0.00 O ATOM 223 CB LEU A 16 6.432 -2.991 -1.034 1.00 0.00 C ATOM 224 CG LEU A 16 5.780 -1.666 -1.464 1.00 0.00 C ATOM 225 CD1 LEU A 16 4.711 -1.934 -2.520 1.00 0.00 C ATOM 226 CD2 LEU A 16 5.118 -0.875 -0.333 1.00 0.00 C ATOM 0 H LEU A 16 8.526 -1.723 -0.571 1.00 0.00 H new ATOM 0 HA LEU A 16 6.446 -2.620 1.082 1.00 0.00 H new ATOM 0 HB2 LEU A 16 7.161 -3.272 -1.794 1.00 0.00 H new ATOM 0 HB3 LEU A 16 5.662 -3.762 -1.030 1.00 0.00 H new ATOM 0 HG LEU A 16 6.604 -1.061 -1.843 1.00 0.00 H new ATOM 0 HD11 LEU A 16 4.253 -0.992 -2.821 1.00 0.00 H new ATOM 0 HD12 LEU A 16 5.168 -2.409 -3.388 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.948 -2.593 -2.106 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.687 0.042 -0.734 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.331 -1.478 0.120 1.00 0.00 H new ATOM 0 HD23 LEU A 16 5.864 -0.626 0.422 1.00 0.00 H new ATOM 238 N GLU A 17 8.711 -4.916 0.528 1.00 0.00 N ATOM 239 CA GLU A 17 9.187 -6.225 1.006 1.00 0.00 C ATOM 240 C GLU A 17 9.091 -6.409 2.537 1.00 0.00 C ATOM 241 O GLU A 17 8.958 -7.542 3.005 1.00 0.00 O ATOM 242 CB GLU A 17 10.635 -6.469 0.546 1.00 0.00 C ATOM 243 CG GLU A 17 10.732 -6.803 -0.948 1.00 0.00 C ATOM 244 CD GLU A 17 12.180 -7.161 -1.336 1.00 0.00 C ATOM 245 OE1 GLU A 17 12.994 -6.245 -1.603 1.00 0.00 O1- ATOM 246 OE2 GLU A 17 12.517 -8.371 -1.378 1.00 0.00 O ATOM 0 H GLU A 17 9.414 -4.392 0.007 1.00 0.00 H new ATOM 0 HA GLU A 17 8.517 -6.962 0.563 1.00 0.00 H new ATOM 0 HB2 GLU A 17 11.233 -5.582 0.756 1.00 0.00 H new ATOM 0 HB3 GLU A 17 11.063 -7.287 1.126 1.00 0.00 H new ATOM 0 HG2 GLU A 17 10.071 -7.637 -1.182 1.00 0.00 H new ATOM 0 HG3 GLU A 17 10.392 -5.952 -1.538 1.00 0.00 H new ATOM 253 N ASN A 18 9.100 -5.331 3.335 1.00 0.00 N ATOM 254 CA ASN A 18 9.001 -5.417 4.801 1.00 0.00 C ATOM 255 C ASN A 18 7.611 -5.872 5.301 1.00 0.00 C ATOM 256 O ASN A 18 7.505 -6.432 6.394 1.00 0.00 O ATOM 257 CB ASN A 18 9.408 -4.068 5.424 1.00 0.00 C ATOM 258 CG ASN A 18 10.879 -3.742 5.220 1.00 0.00 C ATOM 259 OD1 ASN A 18 11.261 -2.923 4.396 1.00 0.00 O ATOM 260 ND2 ASN A 18 11.762 -4.372 5.965 1.00 0.00 N ATOM 0 H ASN A 18 9.176 -4.376 2.984 1.00 0.00 H new ATOM 0 HA ASN A 18 9.691 -6.195 5.127 1.00 0.00 H new ATOM 0 HB2 ASN A 18 8.801 -3.274 4.988 1.00 0.00 H new ATOM 0 HB3 ASN A 18 9.190 -4.086 6.492 1.00 0.00 H new ATOM 0 HD21 ASN A 18 12.757 -4.176 5.853 1.00 0.00 H new ATOM 0 HD22 ASN A 18 11.452 -5.057 6.655 1.00 0.00 H new ATOM 267 N TYR A 19 6.555 -5.694 4.498 1.00 0.00 N ATOM 268 CA TYR A 19 5.198 -6.186 4.785 1.00 0.00 C ATOM 269 C TYR A 19 5.056 -7.704 4.562 1.00 0.00 C ATOM 270 O TYR A 19 4.127 -8.319 5.087 1.00 0.00 O ATOM 271 CB TYR A 19 4.205 -5.441 3.892 1.00 0.00 C ATOM 272 CG TYR A 19 4.050 -3.966 4.210 1.00 0.00 C ATOM 273 CD1 TYR A 19 4.872 -3.010 3.585 1.00 0.00 C ATOM 274 CD2 TYR A 19 3.059 -3.551 5.116 1.00 0.00 C ATOM 275 CE1 TYR A 19 4.672 -1.637 3.819 1.00 0.00 C ATOM 276 CE2 TYR A 19 2.853 -2.180 5.354 1.00 0.00 C ATOM 277 CZ TYR A 19 3.645 -1.216 4.691 1.00 0.00 C ATOM 278 OH TYR A 19 3.423 0.110 4.886 1.00 0.00 O ATOM 0 H TYR A 19 6.619 -5.194 3.611 1.00 0.00 H new ATOM 0 HA TYR A 19 4.992 -5.999 5.839 1.00 0.00 H new ATOM 0 HB2 TYR A 19 4.522 -5.544 2.854 1.00 0.00 H new ATOM 0 HB3 TYR A 19 3.230 -5.921 3.976 1.00 0.00 H new ATOM 0 HD1 TYR A 19 5.661 -3.332 2.922 1.00 0.00 H new ATOM 0 HD2 TYR A 19 2.456 -4.285 5.630 1.00 0.00 H new ATOM 0 HE1 TYR A 19 5.303 -0.907 3.333 1.00 0.00 H new ATOM 0 HE2 TYR A 19 2.087 -1.863 6.046 1.00 0.00 H new ATOM 0 HH TYR A 19 2.680 0.228 5.514 1.00 0.00 H new ATOM 288 N CYS A 20 5.966 -8.319 3.796 1.00 0.00 N ATOM 289 CA CYS A 20 5.863 -9.714 3.350 1.00 0.00 C ATOM 290 C CYS A 20 6.378 -10.748 4.372 1.00 0.00 C ATOM 291 O CYS A 20 6.304 -11.955 4.133 1.00 0.00 O ATOM 292 CB CYS A 20 6.602 -9.867 2.016 1.00 0.00 C ATOM 293 SG CYS A 20 6.312 -8.610 0.735 1.00 0.00 S ATOM 0 H CYS A 20 6.810 -7.852 3.463 1.00 0.00 H new ATOM 0 HA CYS A 20 4.801 -9.930 3.235 1.00 0.00 H new ATOM 0 HB2 CYS A 20 7.671 -9.890 2.227 1.00 0.00 H new ATOM 0 HB3 CYS A 20 6.339 -10.838 1.597 1.00 0.00 H new ATOM 298 N ASN A 21 6.912 -10.285 5.505 1.00 0.00 N ATOM 299 CA ASN A 21 7.429 -11.107 6.605 1.00 0.00 C ATOM 300 C ASN A 21 6.364 -12.052 7.203 1.00 0.00 C ATOM 301 O ASN A 21 5.163 -11.741 7.228 1.00 0.00 O ATOM 302 CB ASN A 21 8.028 -10.158 7.664 1.00 0.00 C ATOM 303 CG ASN A 21 8.717 -10.873 8.820 1.00 0.00 C ATOM 304 OD1 ASN A 21 8.821 -12.092 8.878 1.00 0.00 O ATOM 305 ND2 ASN A 21 9.214 -10.134 9.785 1.00 0.00 N ATOM 0 H ASN A 21 7.000 -9.286 5.690 1.00 0.00 H new ATOM 0 HA ASN A 21 8.202 -11.773 6.222 1.00 0.00 H new ATOM 0 HB2 ASN A 21 8.747 -9.497 7.179 1.00 0.00 H new ATOM 0 HB3 ASN A 21 7.233 -9.527 8.063 1.00 0.00 H new ATOM 0 HD21 ASN A 21 9.683 -10.576 10.576 1.00 0.00 H new ATOM 0 HD22 ASN A 21 9.131 -9.118 9.744 1.00 0.00 H new ATOM 313 N PHE B 1 7.886 -0.828 -11.051 1.00 0.00 N ATOM 314 CA PHE B 1 6.676 -0.060 -10.746 1.00 0.00 C ATOM 315 C PHE B 1 6.595 1.283 -11.494 1.00 0.00 C ATOM 316 O PHE B 1 7.599 1.829 -11.964 1.00 0.00 O ATOM 317 CB PHE B 1 6.564 0.163 -9.225 1.00 0.00 C ATOM 318 CG PHE B 1 5.774 -0.915 -8.514 1.00 0.00 C ATOM 319 CD1 PHE B 1 4.365 -0.860 -8.506 1.00 0.00 C ATOM 320 CD2 PHE B 1 6.436 -1.980 -7.877 1.00 0.00 C ATOM 321 CE1 PHE B 1 3.624 -1.866 -7.862 1.00 0.00 C ATOM 322 CE2 PHE B 1 5.693 -2.989 -7.242 1.00 0.00 C ATOM 323 CZ PHE B 1 4.288 -2.932 -7.230 1.00 0.00 C ATOM 0 H1 PHE B 1 8.139 -1.416 -10.232 1.00 0.00 H new ATOM 0 H2 PHE B 1 7.711 -1.438 -11.875 1.00 0.00 H new ATOM 0 H3 PHE B 1 8.667 -0.175 -11.263 1.00 0.00 H new ATOM 0 HA PHE B 1 5.832 -0.654 -11.098 1.00 0.00 H new ATOM 0 HB2 PHE B 1 7.566 0.210 -8.798 1.00 0.00 H new ATOM 0 HB3 PHE B 1 6.093 1.129 -9.041 1.00 0.00 H new ATOM 0 HD1 PHE B 1 3.854 -0.044 -8.995 1.00 0.00 H new ATOM 0 HD2 PHE B 1 7.515 -2.022 -7.876 1.00 0.00 H new ATOM 0 HE1 PHE B 1 2.545 -1.820 -7.853 1.00 0.00 H new ATOM 0 HE2 PHE B 1 6.202 -3.811 -6.761 1.00 0.00 H new ATOM 0 HZ PHE B 1 3.720 -3.706 -6.736 1.00 0.00 H new ATOM 333 N VAL B 2 5.379 1.834 -11.554 1.00 0.00 N ATOM 334 CA VAL B 2 5.100 3.234 -11.921 1.00 0.00 C ATOM 335 C VAL B 2 5.746 4.221 -10.936 1.00 0.00 C ATOM 336 O VAL B 2 5.904 3.918 -9.750 1.00 0.00 O ATOM 337 CB VAL B 2 3.580 3.493 -12.014 1.00 0.00 C ATOM 338 CG1 VAL B 2 3.006 2.890 -13.300 1.00 0.00 C ATOM 339 CG2 VAL B 2 2.783 2.937 -10.821 1.00 0.00 C ATOM 0 H VAL B 2 4.533 1.305 -11.343 1.00 0.00 H new ATOM 0 HA VAL B 2 5.543 3.400 -12.903 1.00 0.00 H new ATOM 0 HB VAL B 2 3.473 4.578 -12.009 1.00 0.00 H new ATOM 0 HG11 VAL B 2 1.934 3.084 -13.346 1.00 0.00 H new ATOM 0 HG12 VAL B 2 3.494 3.343 -14.163 1.00 0.00 H new ATOM 0 HG13 VAL B 2 3.181 1.814 -13.307 1.00 0.00 H new ATOM 0 HG21 VAL B 2 1.724 3.157 -10.957 1.00 0.00 H new ATOM 0 HG22 VAL B 2 2.925 1.858 -10.760 1.00 0.00 H new ATOM 0 HG23 VAL B 2 3.135 3.402 -9.900 1.00 0.00 H new ATOM 349 N ASN B 3 6.094 5.423 -11.408 1.00 0.00 N ATOM 350 CA ASN B 3 6.808 6.445 -10.625 1.00 0.00 C ATOM 351 C ASN B 3 5.860 7.265 -9.718 1.00 0.00 C ATOM 352 O ASN B 3 5.763 8.490 -9.827 1.00 0.00 O ATOM 353 CB ASN B 3 7.671 7.315 -11.563 1.00 0.00 C ATOM 354 CG ASN B 3 8.805 6.572 -12.259 1.00 0.00 C ATOM 355 OD1 ASN B 3 9.205 5.473 -11.897 1.00 0.00 O ATOM 356 ND2 ASN B 3 9.381 7.162 -13.282 1.00 0.00 N ATOM 0 H ASN B 3 5.885 5.721 -12.361 1.00 0.00 H new ATOM 0 HA ASN B 3 7.483 5.944 -9.931 1.00 0.00 H new ATOM 0 HB2 ASN B 3 7.025 7.757 -12.322 1.00 0.00 H new ATOM 0 HB3 ASN B 3 8.094 8.137 -10.986 1.00 0.00 H new ATOM 0 HD21 ASN B 3 10.153 6.704 -13.766 1.00 0.00 H new ATOM 0 HD22 ASN B 3 9.056 8.078 -13.592 1.00 0.00 H new ATOM 363 N GLN B 4 5.157 6.575 -8.817 1.00 0.00 N ATOM 364 CA GLN B 4 4.363 7.156 -7.727 1.00 0.00 C ATOM 365 C GLN B 4 4.619 6.415 -6.403 1.00 0.00 C ATOM 366 O GLN B 4 5.299 5.388 -6.370 1.00 0.00 O ATOM 367 CB GLN B 4 2.874 7.229 -8.119 1.00 0.00 C ATOM 368 CG GLN B 4 2.154 5.872 -8.214 1.00 0.00 C ATOM 369 CD GLN B 4 0.697 6.001 -8.674 1.00 0.00 C ATOM 370 OE1 GLN B 4 0.297 6.932 -9.362 1.00 0.00 O ATOM 371 NE2 GLN B 4 -0.162 5.069 -8.323 1.00 0.00 N ATOM 0 H GLN B 4 5.123 5.556 -8.825 1.00 0.00 H new ATOM 0 HA GLN B 4 4.684 8.184 -7.558 1.00 0.00 H new ATOM 0 HB2 GLN B 4 2.353 7.849 -7.389 1.00 0.00 H new ATOM 0 HB3 GLN B 4 2.793 7.734 -9.082 1.00 0.00 H new ATOM 0 HG2 GLN B 4 2.693 5.228 -8.909 1.00 0.00 H new ATOM 0 HG3 GLN B 4 2.180 5.383 -7.240 1.00 0.00 H new ATOM 0 HE21 GLN B 4 0.144 4.283 -7.750 1.00 0.00 H new ATOM 0 HE22 GLN B 4 -1.135 5.133 -8.624 1.00 0.00 H new ATOM 380 N HIS B 5 4.099 6.951 -5.297 1.00 0.00 N ATOM 381 CA HIS B 5 4.544 6.629 -3.931 1.00 0.00 C ATOM 382 C HIS B 5 4.305 5.187 -3.464 1.00 0.00 C ATOM 383 O HIS B 5 4.934 4.775 -2.490 1.00 0.00 O ATOM 384 CB HIS B 5 3.911 7.637 -2.954 1.00 0.00 C ATOM 385 CG HIS B 5 4.333 9.066 -3.207 1.00 0.00 C ATOM 386 ND1 HIS B 5 4.104 9.784 -4.384 1.00 0.00 N ATOM 387 CD2 HIS B 5 5.085 9.832 -2.364 1.00 0.00 C ATOM 388 CE1 HIS B 5 4.734 10.960 -4.228 1.00 0.00 C ATOM 389 NE2 HIS B 5 5.318 11.022 -3.019 1.00 0.00 N ATOM 0 H HIS B 5 3.342 7.634 -5.321 1.00 0.00 H new ATOM 0 HA HIS B 5 5.631 6.712 -3.945 1.00 0.00 H new ATOM 0 HB2 HIS B 5 2.826 7.569 -3.026 1.00 0.00 H new ATOM 0 HB3 HIS B 5 4.181 7.362 -1.934 1.00 0.00 H new ATOM 0 HD2 HIS B 5 5.430 9.559 -1.378 1.00 0.00 H new ATOM 0 HE1 HIS B 5 4.767 11.745 -4.969 1.00 0.00 H new ATOM 0 HE2 HIS B 5 5.844 11.814 -2.650 1.00 0.00 H new ATOM 397 N LEU B 6 3.427 4.431 -4.136 1.00 0.00 N ATOM 398 CA LEU B 6 2.859 3.153 -3.673 1.00 0.00 C ATOM 399 C LEU B 6 2.164 3.313 -2.304 1.00 0.00 C ATOM 400 O LEU B 6 2.356 2.515 -1.390 1.00 0.00 O ATOM 401 CB LEU B 6 3.886 1.997 -3.729 1.00 0.00 C ATOM 402 CG LEU B 6 4.734 1.888 -5.011 1.00 0.00 C ATOM 403 CD1 LEU B 6 5.598 0.627 -4.967 1.00 0.00 C ATOM 404 CD2 LEU B 6 3.907 1.842 -6.294 1.00 0.00 C ATOM 0 H LEU B 6 3.077 4.702 -5.055 1.00 0.00 H new ATOM 0 HA LEU B 6 2.077 2.860 -4.373 1.00 0.00 H new ATOM 0 HB2 LEU B 6 4.563 2.101 -2.881 1.00 0.00 H new ATOM 0 HB3 LEU B 6 3.349 1.058 -3.595 1.00 0.00 H new ATOM 0 HG LEU B 6 5.342 2.792 -5.035 1.00 0.00 H new ATOM 0 HD11 LEU B 6 6.192 0.561 -5.878 1.00 0.00 H new ATOM 0 HD12 LEU B 6 6.261 0.670 -4.103 1.00 0.00 H new ATOM 0 HD13 LEU B 6 4.957 -0.251 -4.888 1.00 0.00 H new ATOM 0 HD21 LEU B 6 4.573 1.765 -7.154 1.00 0.00 H new ATOM 0 HD22 LEU B 6 3.245 0.976 -6.269 1.00 0.00 H new ATOM 0 HD23 LEU B 6 3.312 2.752 -6.376 1.00 0.00 H new ATOM 416 N CYS B 7 1.396 4.398 -2.159 1.00 0.00 N ATOM 417 CA CYS B 7 0.815 4.873 -0.900 1.00 0.00 C ATOM 418 C CYS B 7 -0.724 4.964 -0.963 1.00 0.00 C ATOM 419 O CYS B 7 -1.317 4.928 -2.045 1.00 0.00 O ATOM 420 CB CYS B 7 1.469 6.220 -0.560 1.00 0.00 C ATOM 421 SG CYS B 7 1.301 6.728 1.169 1.00 0.00 S ATOM 0 H CYS B 7 1.152 4.994 -2.950 1.00 0.00 H new ATOM 0 HA CYS B 7 1.020 4.156 -0.105 1.00 0.00 H new ATOM 0 HB2 CYS B 7 2.529 6.166 -0.807 1.00 0.00 H new ATOM 0 HB3 CYS B 7 1.032 6.991 -1.195 1.00 0.00 H new ATOM 426 N GLY B 8 -1.385 5.081 0.195 1.00 0.00 N ATOM 427 CA GLY B 8 -2.848 5.171 0.293 1.00 0.00 C ATOM 428 C GLY B 8 -3.543 3.940 -0.297 1.00 0.00 C ATOM 429 O GLY B 8 -3.133 2.806 -0.041 1.00 0.00 O ATOM 0 H GLY B 8 -0.915 5.116 1.100 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -3.134 5.282 1.339 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -3.191 6.065 -0.228 1.00 0.00 H new ATOM 433 N SER B 9 -4.557 4.148 -1.140 1.00 0.00 N ATOM 434 CA SER B 9 -5.275 3.067 -1.839 1.00 0.00 C ATOM 435 C SER B 9 -4.370 2.204 -2.734 1.00 0.00 C ATOM 436 O SER B 9 -4.660 1.025 -2.941 1.00 0.00 O ATOM 437 CB SER B 9 -6.401 3.658 -2.698 1.00 0.00 C ATOM 438 OG SER B 9 -7.263 4.469 -1.911 1.00 0.00 O ATOM 0 H SER B 9 -4.910 5.079 -1.362 1.00 0.00 H new ATOM 0 HA SER B 9 -5.674 2.417 -1.060 1.00 0.00 H new ATOM 0 HB2 SER B 9 -5.974 4.251 -3.507 1.00 0.00 H new ATOM 0 HB3 SER B 9 -6.973 2.853 -3.160 1.00 0.00 H new ATOM 0 HG SER B 9 -7.973 4.838 -2.477 1.00 0.00 H new ATOM 444 N HIS B 10 -3.253 2.750 -3.237 1.00 0.00 N ATOM 445 CA HIS B 10 -2.306 2.030 -4.102 1.00 0.00 C ATOM 446 C HIS B 10 -1.314 1.145 -3.325 1.00 0.00 C ATOM 447 O HIS B 10 -0.713 0.248 -3.915 1.00 0.00 O ATOM 448 CB HIS B 10 -1.590 3.039 -5.017 1.00 0.00 C ATOM 449 CG HIS B 10 -0.834 2.413 -6.166 1.00 0.00 C ATOM 450 ND1 HIS B 10 0.483 2.713 -6.533 1.00 0.00 N ATOM 451 CD2 HIS B 10 -1.335 1.500 -7.048 1.00 0.00 C ATOM 452 CE1 HIS B 10 0.751 1.943 -7.604 1.00 0.00 C ATOM 453 NE2 HIS B 10 -0.324 1.212 -7.938 1.00 0.00 N ATOM 0 H HIS B 10 -2.978 3.715 -3.053 1.00 0.00 H new ATOM 0 HA HIS B 10 -2.877 1.331 -4.713 1.00 0.00 H new ATOM 0 HB2 HIS B 10 -2.328 3.734 -5.419 1.00 0.00 H new ATOM 0 HB3 HIS B 10 -0.894 3.625 -4.417 1.00 0.00 H new ATOM 0 HD2 HIS B 10 -2.332 1.084 -7.048 1.00 0.00 H new ATOM 0 HE1 HIS B 10 1.698 1.917 -8.122 1.00 0.00 H new ATOM 0 HE2 HIS B 10 -0.382 0.556 -8.717 1.00 0.00 H new ATOM 461 N LEU B 11 -1.171 1.337 -2.005 1.00 0.00 N ATOM 462 CA LEU B 11 -0.283 0.532 -1.151 1.00 0.00 C ATOM 463 C LEU B 11 -0.672 -0.952 -1.176 1.00 0.00 C ATOM 464 O LEU B 11 0.159 -1.806 -1.479 1.00 0.00 O ATOM 465 CB LEU B 11 -0.306 1.105 0.280 1.00 0.00 C ATOM 466 CG LEU B 11 0.496 0.318 1.337 1.00 0.00 C ATOM 467 CD1 LEU B 11 1.972 0.149 0.983 1.00 0.00 C ATOM 468 CD2 LEU B 11 0.403 1.053 2.675 1.00 0.00 C ATOM 0 H LEU B 11 -1.674 2.063 -1.495 1.00 0.00 H new ATOM 0 HA LEU B 11 0.734 0.589 -1.538 1.00 0.00 H new ATOM 0 HB2 LEU B 11 0.077 2.125 0.248 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.343 1.164 0.610 1.00 0.00 H new ATOM 0 HG LEU B 11 0.059 -0.679 1.385 1.00 0.00 H new ATOM 0 HD11 LEU B 11 2.473 -0.414 1.771 1.00 0.00 H new ATOM 0 HD12 LEU B 11 2.061 -0.390 0.040 1.00 0.00 H new ATOM 0 HD13 LEU B 11 2.437 1.130 0.885 1.00 0.00 H new ATOM 0 HD21 LEU B 11 0.966 0.506 3.431 1.00 0.00 H new ATOM 0 HD22 LEU B 11 0.817 2.056 2.569 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -0.641 1.122 2.980 1.00 0.00 H new ATOM 480 N VAL B 12 -1.943 -1.264 -0.914 1.00 0.00 N ATOM 481 CA VAL B 12 -2.437 -2.645 -0.894 1.00 0.00 C ATOM 482 C VAL B 12 -2.429 -3.286 -2.284 1.00 0.00 C ATOM 483 O VAL B 12 -2.122 -4.469 -2.413 1.00 0.00 O ATOM 484 CB VAL B 12 -3.824 -2.725 -0.239 1.00 0.00 C ATOM 485 CG1 VAL B 12 -3.742 -2.303 1.233 1.00 0.00 C ATOM 486 CG2 VAL B 12 -4.909 -1.882 -0.924 1.00 0.00 C ATOM 0 H VAL B 12 -2.660 -0.568 -0.710 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.745 -3.225 -0.283 1.00 0.00 H new ATOM 0 HB VAL B 12 -4.121 -3.768 -0.343 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -4.732 -2.364 1.685 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -3.059 -2.966 1.764 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -3.377 -1.278 1.298 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -5.853 -2.002 -0.392 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -4.616 -0.832 -0.911 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -5.030 -2.213 -1.956 1.00 0.00 H new ATOM 496 N GLU B 13 -2.678 -2.502 -3.337 1.00 0.00 N ATOM 497 CA GLU B 13 -2.605 -2.971 -4.729 1.00 0.00 C ATOM 498 C GLU B 13 -1.169 -3.340 -5.136 1.00 0.00 C ATOM 499 O GLU B 13 -0.956 -4.385 -5.753 1.00 0.00 O ATOM 500 CB GLU B 13 -3.173 -1.914 -5.689 1.00 0.00 C ATOM 501 CG GLU B 13 -4.674 -1.674 -5.482 1.00 0.00 C ATOM 502 CD GLU B 13 -5.244 -0.742 -6.568 1.00 0.00 C ATOM 503 OE1 GLU B 13 -4.932 0.474 -6.563 1.00 0.00 O ATOM 504 OE2 GLU B 13 -6.011 -1.220 -7.440 1.00 0.00 O1- ATOM 0 H GLU B 13 -2.937 -1.519 -3.250 1.00 0.00 H new ATOM 0 HA GLU B 13 -3.211 -3.874 -4.796 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -2.636 -0.976 -5.549 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -2.998 -2.231 -6.717 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -5.203 -2.627 -5.502 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -4.843 -1.236 -4.498 1.00 0.00 H new ATOM 511 N ALA B 14 -0.172 -2.540 -4.739 1.00 0.00 N ATOM 512 CA ALA B 14 1.236 -2.864 -4.933 1.00 0.00 C ATOM 513 C ALA B 14 1.688 -4.058 -4.065 1.00 0.00 C ATOM 514 O ALA B 14 2.441 -4.912 -4.535 1.00 0.00 O ATOM 515 CB ALA B 14 2.048 -1.596 -4.658 1.00 0.00 C ATOM 0 H ALA B 14 -0.326 -1.646 -4.272 1.00 0.00 H new ATOM 0 HA ALA B 14 1.403 -3.189 -5.960 1.00 0.00 H new ATOM 0 HB1 ALA B 14 3.109 -1.806 -4.795 1.00 0.00 H new ATOM 0 HB2 ALA B 14 1.741 -0.811 -5.349 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.873 -1.267 -3.634 1.00 0.00 H new ATOM 521 N LEU B 15 1.187 -4.192 -2.832 1.00 0.00 N ATOM 522 CA LEU B 15 1.497 -5.326 -1.950 1.00 0.00 C ATOM 523 C LEU B 15 0.921 -6.663 -2.443 1.00 0.00 C ATOM 524 O LEU B 15 1.574 -7.696 -2.281 1.00 0.00 O ATOM 525 CB LEU B 15 1.038 -5.006 -0.519 1.00 0.00 C ATOM 526 CG LEU B 15 1.919 -3.969 0.203 1.00 0.00 C ATOM 527 CD1 LEU B 15 1.267 -3.542 1.518 1.00 0.00 C ATOM 528 CD2 LEU B 15 3.285 -4.558 0.539 1.00 0.00 C ATOM 0 H LEU B 15 0.551 -3.513 -2.414 1.00 0.00 H new ATOM 0 HA LEU B 15 2.579 -5.461 -1.963 1.00 0.00 H new ATOM 0 HB2 LEU B 15 0.013 -4.638 -0.551 1.00 0.00 H new ATOM 0 HB3 LEU B 15 1.028 -5.927 0.063 1.00 0.00 H new ATOM 0 HG LEU B 15 2.031 -3.116 -0.466 1.00 0.00 H new ATOM 0 HD11 LEU B 15 1.901 -2.809 2.017 1.00 0.00 H new ATOM 0 HD12 LEU B 15 0.292 -3.099 1.314 1.00 0.00 H new ATOM 0 HD13 LEU B 15 1.143 -4.413 2.162 1.00 0.00 H new ATOM 0 HD21 LEU B 15 3.890 -3.807 1.048 1.00 0.00 H new ATOM 0 HD22 LEU B 15 3.158 -5.424 1.189 1.00 0.00 H new ATOM 0 HD23 LEU B 15 3.785 -4.864 -0.380 1.00 0.00 H new ATOM 540 N TYR B 16 -0.216 -6.664 -3.147 1.00 0.00 N ATOM 541 CA TYR B 16 -0.706 -7.848 -3.869 1.00 0.00 C ATOM 542 C TYR B 16 0.207 -8.293 -5.036 1.00 0.00 C ATOM 543 O TYR B 16 0.055 -9.413 -5.524 1.00 0.00 O ATOM 544 CB TYR B 16 -2.162 -7.636 -4.327 1.00 0.00 C ATOM 545 CG TYR B 16 -3.185 -8.074 -3.293 1.00 0.00 C ATOM 546 CD1 TYR B 16 -3.280 -9.438 -2.951 1.00 0.00 C ATOM 547 CD2 TYR B 16 -4.028 -7.137 -2.664 1.00 0.00 C ATOM 548 CE1 TYR B 16 -4.181 -9.860 -1.956 1.00 0.00 C ATOM 549 CE2 TYR B 16 -4.935 -7.555 -1.670 1.00 0.00 C ATOM 550 CZ TYR B 16 -5.006 -8.918 -1.303 1.00 0.00 C ATOM 551 OH TYR B 16 -5.861 -9.316 -0.322 1.00 0.00 O ATOM 0 H TYR B 16 -0.822 -5.848 -3.234 1.00 0.00 H new ATOM 0 HA TYR B 16 -0.679 -8.676 -3.160 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -2.314 -6.581 -4.555 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -2.329 -8.189 -5.251 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -2.658 -10.163 -3.455 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -3.979 -6.095 -2.944 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -4.242 -10.905 -1.691 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -5.577 -6.833 -1.188 1.00 0.00 H new ATOM 0 HH TYR B 16 -6.351 -8.539 0.020 1.00 0.00 H new ATOM 561 N LEU B 17 1.186 -7.474 -5.445 1.00 0.00 N ATOM 562 CA LEU B 17 2.239 -7.843 -6.406 1.00 0.00 C ATOM 563 C LEU B 17 3.578 -8.169 -5.714 1.00 0.00 C ATOM 564 O LEU B 17 4.227 -9.149 -6.078 1.00 0.00 O ATOM 565 CB LEU B 17 2.410 -6.721 -7.448 1.00 0.00 C ATOM 566 CG LEU B 17 1.141 -6.350 -8.241 1.00 0.00 C ATOM 567 CD1 LEU B 17 1.448 -5.187 -9.186 1.00 0.00 C ATOM 568 CD2 LEU B 17 0.608 -7.518 -9.074 1.00 0.00 C ATOM 0 H LEU B 17 1.271 -6.514 -5.110 1.00 0.00 H new ATOM 0 HA LEU B 17 1.925 -8.756 -6.912 1.00 0.00 H new ATOM 0 HB2 LEU B 17 2.772 -5.828 -6.938 1.00 0.00 H new ATOM 0 HB3 LEU B 17 3.184 -7.021 -8.155 1.00 0.00 H new ATOM 0 HG LEU B 17 0.380 -6.076 -7.511 1.00 0.00 H new ATOM 0 HD11 LEU B 17 0.550 -4.926 -9.746 1.00 0.00 H new ATOM 0 HD12 LEU B 17 1.778 -4.325 -8.607 1.00 0.00 H new ATOM 0 HD13 LEU B 17 2.236 -5.480 -9.880 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -0.286 -7.203 -9.612 1.00 0.00 H new ATOM 0 HD22 LEU B 17 1.369 -7.833 -9.788 1.00 0.00 H new ATOM 0 HD23 LEU B 17 0.361 -8.351 -8.416 1.00 0.00 H new ATOM 580 N VAL B 18 3.988 -7.384 -4.709 1.00 0.00 N ATOM 581 CA VAL B 18 5.283 -7.546 -4.012 1.00 0.00 C ATOM 582 C VAL B 18 5.262 -8.704 -3.009 1.00 0.00 C ATOM 583 O VAL B 18 6.187 -9.517 -2.994 1.00 0.00 O ATOM 584 CB VAL B 18 5.725 -6.227 -3.345 1.00 0.00 C ATOM 585 CG1 VAL B 18 7.050 -6.355 -2.584 1.00 0.00 C ATOM 586 CG2 VAL B 18 5.932 -5.155 -4.418 1.00 0.00 C ATOM 0 H VAL B 18 3.429 -6.610 -4.349 1.00 0.00 H new ATOM 0 HA VAL B 18 6.024 -7.803 -4.769 1.00 0.00 H new ATOM 0 HB VAL B 18 4.936 -5.963 -2.640 1.00 0.00 H new ATOM 0 HG11 VAL B 18 7.307 -5.395 -2.137 1.00 0.00 H new ATOM 0 HG12 VAL B 18 6.948 -7.104 -1.799 1.00 0.00 H new ATOM 0 HG13 VAL B 18 7.838 -6.657 -3.274 1.00 0.00 H new ATOM 0 HG21 VAL B 18 6.244 -4.223 -3.946 1.00 0.00 H new ATOM 0 HG22 VAL B 18 6.701 -5.483 -5.117 1.00 0.00 H new ATOM 0 HG23 VAL B 18 4.998 -4.994 -4.956 1.00 0.00 H new ATOM 596 N CYS B 19 4.198 -8.817 -2.208 1.00 0.00 N ATOM 597 CA CYS B 19 4.005 -9.918 -1.258 1.00 0.00 C ATOM 598 C CYS B 19 3.115 -11.036 -1.816 1.00 0.00 C ATOM 599 O CYS B 19 3.336 -12.200 -1.487 1.00 0.00 O ATOM 600 CB CYS B 19 3.422 -9.383 0.056 1.00 0.00 C ATOM 601 SG CYS B 19 4.353 -8.057 0.863 1.00 0.00 S ATOM 0 H CYS B 19 3.437 -8.138 -2.201 1.00 0.00 H new ATOM 0 HA CYS B 19 4.986 -10.357 -1.075 1.00 0.00 H new ATOM 0 HB2 CYS B 19 2.412 -9.023 -0.139 1.00 0.00 H new ATOM 0 HB3 CYS B 19 3.334 -10.214 0.755 1.00 0.00 H new ATOM 606 N GLY B 20 2.123 -10.705 -2.650 1.00 0.00 N ATOM 607 CA GLY B 20 1.121 -11.642 -3.182 1.00 0.00 C ATOM 608 C GLY B 20 1.572 -12.543 -4.347 1.00 0.00 C ATOM 609 O GLY B 20 0.727 -13.171 -4.985 1.00 0.00 O ATOM 0 H GLY B 20 1.989 -9.751 -2.985 1.00 0.00 H new ATOM 0 HA2 GLY B 20 0.786 -12.282 -2.366 1.00 0.00 H new ATOM 0 HA3 GLY B 20 0.256 -11.066 -3.511 1.00 0.00 H new