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: A 12 SER OG : rot 170:sc= 0.754 USER MOD Set 1.2: B 3 ASN : amide:sc= 0.786 X(o=1.5,f=1.3) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0382 USER MOD Single : A 9 SER OG : rot 180:sc=0.000426 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 K(o=0,f=-0.58) 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= -0.0542 K(o=-0.054,f=-1.2) USER MOD Single : B 1 PHE N :NH3+ -125:sc= 0.739 (180deg=0.0424) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS : no HD1:sc= -0.0687 X(o=-0.069,f=-0.012) 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 3.125 6.235 1.733 1.00 0.00 N ATOM 78 CA CYS A 6 4.081 5.928 0.653 1.00 0.00 C ATOM 79 C CYS A 6 4.491 7.168 -0.178 1.00 0.00 C ATOM 80 O CYS A 6 5.393 7.102 -1.015 1.00 0.00 O ATOM 81 CB CYS A 6 3.478 4.826 -0.233 1.00 0.00 C ATOM 82 SG CYS A 6 4.422 3.283 -0.322 1.00 0.00 S ATOM 0 HA CYS A 6 5.008 5.579 1.108 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.478 4.597 0.134 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.364 5.219 -1.243 1.00 0.00 H new ATOM 87 N CYS A 7 3.841 8.313 0.055 1.00 0.00 N ATOM 88 CA CYS A 7 4.187 9.625 -0.499 1.00 0.00 C ATOM 89 C CYS A 7 5.267 10.295 0.377 1.00 0.00 C ATOM 90 O CYS A 7 5.072 11.369 0.950 1.00 0.00 O ATOM 91 CB CYS A 7 2.895 10.446 -0.686 1.00 0.00 C ATOM 92 SG CYS A 7 1.989 10.127 -2.231 1.00 0.00 S ATOM 0 H CYS A 7 3.022 8.352 0.662 1.00 0.00 H new ATOM 0 HA CYS A 7 4.636 9.540 -1.488 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.231 10.244 0.154 1.00 0.00 H new ATOM 0 HB3 CYS A 7 3.148 11.505 -0.644 1.00 0.00 H new ATOM 97 N THR A 8 6.413 9.621 0.504 1.00 0.00 N ATOM 98 CA THR A 8 7.484 9.921 1.472 1.00 0.00 C ATOM 99 C THR A 8 8.291 11.223 1.249 1.00 0.00 C ATOM 100 O THR A 8 8.777 11.781 2.231 1.00 0.00 O ATOM 101 CB THR A 8 8.458 8.723 1.580 1.00 0.00 C ATOM 102 OG1 THR A 8 7.812 7.497 1.286 1.00 0.00 O ATOM 103 CG2 THR A 8 9.048 8.575 2.983 1.00 0.00 C ATOM 0 H THR A 8 6.634 8.819 -0.086 1.00 0.00 H new ATOM 0 HA THR A 8 6.944 10.095 2.403 1.00 0.00 H new ATOM 0 HB THR A 8 9.247 8.935 0.858 1.00 0.00 H new ATOM 0 HG1 THR A 8 8.456 6.762 1.362 1.00 0.00 H new ATOM 0 HG21 THR A 8 9.724 7.720 3.005 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.598 9.479 3.244 1.00 0.00 H new ATOM 0 HG23 THR A 8 8.243 8.420 3.702 1.00 0.00 H new ATOM 111 N SER A 9 8.484 11.802 0.054 1.00 0.00 N ATOM 112 CA SER A 9 8.058 11.407 -1.302 1.00 0.00 C ATOM 113 C SER A 9 8.672 10.087 -1.797 1.00 0.00 C ATOM 114 O SER A 9 9.795 9.737 -1.435 1.00 0.00 O ATOM 115 CB SER A 9 8.366 12.543 -2.291 1.00 0.00 C ATOM 116 OG SER A 9 9.730 12.938 -2.226 1.00 0.00 O ATOM 0 H SER A 9 9.012 12.673 0.009 1.00 0.00 H new ATOM 0 HA SER A 9 6.984 11.228 -1.246 1.00 0.00 H new ATOM 0 HB2 SER A 9 8.128 12.219 -3.304 1.00 0.00 H new ATOM 0 HB3 SER A 9 7.728 13.399 -2.073 1.00 0.00 H new ATOM 0 HG SER A 9 9.892 13.660 -2.868 1.00 0.00 H new ATOM 122 N ILE A 10 7.913 9.375 -2.643 1.00 0.00 N ATOM 123 CA ILE A 10 8.256 8.116 -3.333 1.00 0.00 C ATOM 124 C ILE A 10 8.881 7.035 -2.426 1.00 0.00 C ATOM 125 O ILE A 10 10.101 6.944 -2.253 1.00 0.00 O ATOM 126 CB ILE A 10 9.065 8.407 -4.623 1.00 0.00 C ATOM 127 CG1 ILE A 10 8.220 9.316 -5.552 1.00 0.00 C ATOM 128 CG2 ILE A 10 9.446 7.107 -5.358 1.00 0.00 C ATOM 129 CD1 ILE A 10 8.932 9.761 -6.829 1.00 0.00 C ATOM 0 H ILE A 10 6.971 9.685 -2.883 1.00 0.00 H new ATOM 0 HA ILE A 10 7.315 7.655 -3.635 1.00 0.00 H new ATOM 0 HB ILE A 10 9.992 8.910 -4.347 1.00 0.00 H new ATOM 0 HG12 ILE A 10 7.309 8.785 -5.827 1.00 0.00 H new ATOM 0 HG13 ILE A 10 7.917 10.202 -4.994 1.00 0.00 H new ATOM 0 HG21 ILE A 10 10.012 7.350 -6.257 1.00 0.00 H new ATOM 0 HG22 ILE A 10 10.055 6.484 -4.703 1.00 0.00 H new ATOM 0 HG23 ILE A 10 8.541 6.566 -5.634 1.00 0.00 H new ATOM 0 HD11 ILE A 10 8.265 10.392 -7.416 1.00 0.00 H new ATOM 0 HD12 ILE A 10 9.829 10.324 -6.569 1.00 0.00 H new ATOM 0 HD13 ILE A 10 9.211 8.885 -7.414 1.00 0.00 H new ATOM 141 N CYS A 11 8.030 6.146 -1.913 1.00 0.00 N ATOM 142 CA CYS A 11 8.441 4.817 -1.459 1.00 0.00 C ATOM 143 C CYS A 11 8.872 3.917 -2.639 1.00 0.00 C ATOM 144 O CYS A 11 8.695 4.256 -3.814 1.00 0.00 O ATOM 145 CB CYS A 11 7.297 4.182 -0.659 1.00 0.00 C ATOM 146 SG CYS A 11 5.881 3.688 -1.672 1.00 0.00 S ATOM 0 H CYS A 11 7.033 6.328 -1.800 1.00 0.00 H new ATOM 0 HA CYS A 11 9.314 4.920 -0.814 1.00 0.00 H new ATOM 0 HB2 CYS A 11 7.677 3.307 -0.132 1.00 0.00 H new ATOM 0 HB3 CYS A 11 6.960 4.889 0.099 1.00 0.00 H new ATOM 151 N SER A 12 9.433 2.746 -2.327 1.00 0.00 N ATOM 152 CA SER A 12 9.914 1.767 -3.313 1.00 0.00 C ATOM 153 C SER A 12 9.516 0.337 -2.944 1.00 0.00 C ATOM 154 O SER A 12 9.163 0.056 -1.798 1.00 0.00 O ATOM 155 CB SER A 12 11.440 1.868 -3.449 1.00 0.00 C ATOM 156 OG SER A 12 11.820 3.135 -3.964 1.00 0.00 O ATOM 0 H SER A 12 9.570 2.443 -1.363 1.00 0.00 H new ATOM 0 HA SER A 12 9.443 2.003 -4.267 1.00 0.00 H new ATOM 0 HB2 SER A 12 11.907 1.711 -2.477 1.00 0.00 H new ATOM 0 HB3 SER A 12 11.803 1.079 -4.108 1.00 0.00 H new ATOM 0 HG SER A 12 12.792 3.239 -3.892 1.00 0.00 H new ATOM 162 N LEU A 13 9.634 -0.594 -3.893 1.00 0.00 N ATOM 163 CA LEU A 13 9.358 -2.027 -3.714 1.00 0.00 C ATOM 164 C LEU A 13 10.127 -2.641 -2.528 1.00 0.00 C ATOM 165 O LEU A 13 9.569 -3.444 -1.785 1.00 0.00 O ATOM 166 CB LEU A 13 9.669 -2.705 -5.061 1.00 0.00 C ATOM 167 CG LEU A 13 9.302 -4.199 -5.155 1.00 0.00 C ATOM 168 CD1 LEU A 13 8.990 -4.564 -6.608 1.00 0.00 C ATOM 169 CD2 LEU A 13 10.430 -5.128 -4.692 1.00 0.00 C ATOM 0 H LEU A 13 9.934 -0.367 -4.841 1.00 0.00 H new ATOM 0 HA LEU A 13 8.313 -2.187 -3.447 1.00 0.00 H new ATOM 0 HB2 LEU A 13 9.139 -2.169 -5.848 1.00 0.00 H new ATOM 0 HB3 LEU A 13 10.735 -2.598 -5.264 1.00 0.00 H new ATOM 0 HG LEU A 13 8.442 -4.338 -4.500 1.00 0.00 H new ATOM 0 HD11 LEU A 13 8.731 -5.621 -6.670 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.152 -3.964 -6.962 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.865 -4.368 -7.228 1.00 0.00 H new ATOM 0 HD21 LEU A 13 10.108 -6.165 -4.783 1.00 0.00 H new ATOM 0 HD22 LEU A 13 11.312 -4.966 -5.312 1.00 0.00 H new ATOM 0 HD23 LEU A 13 10.674 -4.914 -3.651 1.00 0.00 H new ATOM 181 N TYR A 14 11.365 -2.198 -2.285 1.00 0.00 N ATOM 182 CA TYR A 14 12.173 -2.570 -1.112 1.00 0.00 C ATOM 183 C TYR A 14 11.540 -2.155 0.234 1.00 0.00 C ATOM 184 O TYR A 14 11.711 -2.840 1.244 1.00 0.00 O ATOM 185 CB TYR A 14 13.563 -1.942 -1.286 1.00 0.00 C ATOM 186 CG TYR A 14 14.466 -2.056 -0.070 1.00 0.00 C ATOM 187 CD1 TYR A 14 15.258 -3.205 0.121 1.00 0.00 C ATOM 188 CD2 TYR A 14 14.474 -1.027 0.893 1.00 0.00 C ATOM 189 CE1 TYR A 14 16.055 -3.328 1.277 1.00 0.00 C ATOM 190 CE2 TYR A 14 15.257 -1.153 2.056 1.00 0.00 C ATOM 191 CZ TYR A 14 16.053 -2.304 2.251 1.00 0.00 C ATOM 192 OH TYR A 14 16.809 -2.418 3.378 1.00 0.00 O ATOM 0 H TYR A 14 11.848 -1.555 -2.912 1.00 0.00 H new ATOM 0 HA TYR A 14 12.235 -3.657 -1.067 1.00 0.00 H new ATOM 0 HB2 TYR A 14 14.057 -2.415 -2.135 1.00 0.00 H new ATOM 0 HB3 TYR A 14 13.442 -0.888 -1.535 1.00 0.00 H new ATOM 0 HD1 TYR A 14 15.255 -3.992 -0.619 1.00 0.00 H new ATOM 0 HD2 TYR A 14 13.878 -0.140 0.738 1.00 0.00 H new ATOM 0 HE1 TYR A 14 16.668 -4.206 1.419 1.00 0.00 H new ATOM 0 HE2 TYR A 14 15.249 -0.370 2.799 1.00 0.00 H new ATOM 0 HH TYR A 14 16.687 -1.622 3.936 1.00 0.00 H new ATOM 202 N GLN A 15 10.775 -1.058 0.263 1.00 0.00 N ATOM 203 CA GLN A 15 10.035 -0.619 1.456 1.00 0.00 C ATOM 204 C GLN A 15 8.765 -1.457 1.664 1.00 0.00 C ATOM 205 O GLN A 15 8.377 -1.727 2.802 1.00 0.00 O ATOM 206 CB GLN A 15 9.687 0.875 1.374 1.00 0.00 C ATOM 207 CG GLN A 15 10.941 1.742 1.150 1.00 0.00 C ATOM 208 CD GLN A 15 10.694 3.246 1.265 1.00 0.00 C ATOM 209 OE1 GLN A 15 9.611 3.726 1.569 1.00 0.00 O ATOM 210 NE2 GLN A 15 11.695 4.061 1.004 1.00 0.00 N ATOM 0 H GLN A 15 10.650 -0.446 -0.543 1.00 0.00 H new ATOM 0 HA GLN A 15 10.685 -0.771 2.317 1.00 0.00 H new ATOM 0 HB2 GLN A 15 8.981 1.040 0.560 1.00 0.00 H new ATOM 0 HB3 GLN A 15 9.191 1.184 2.294 1.00 0.00 H new ATOM 0 HG2 GLN A 15 11.702 1.454 1.875 1.00 0.00 H new ATOM 0 HG3 GLN A 15 11.346 1.527 0.161 1.00 0.00 H new ATOM 0 HE21 GLN A 15 12.607 3.683 0.748 1.00 0.00 H new ATOM 0 HE22 GLN A 15 11.558 5.070 1.058 1.00 0.00 H new ATOM 219 N LEU A 16 8.139 -1.904 0.568 1.00 0.00 N ATOM 220 CA LEU A 16 6.945 -2.758 0.603 1.00 0.00 C ATOM 221 C LEU A 16 7.260 -4.213 0.976 1.00 0.00 C ATOM 222 O LEU A 16 6.528 -4.817 1.758 1.00 0.00 O ATOM 223 CB LEU A 16 6.212 -2.712 -0.750 1.00 0.00 C ATOM 224 CG LEU A 16 5.695 -1.339 -1.191 1.00 0.00 C ATOM 225 CD1 LEU A 16 4.779 -1.491 -2.404 1.00 0.00 C ATOM 226 CD2 LEU A 16 4.916 -0.602 -0.099 1.00 0.00 C ATOM 0 H LEU A 16 8.450 -1.681 -0.377 1.00 0.00 H new ATOM 0 HA LEU A 16 6.301 -2.358 1.386 1.00 0.00 H new ATOM 0 HB2 LEU A 16 6.887 -3.087 -1.519 1.00 0.00 H new ATOM 0 HB3 LEU A 16 5.367 -3.399 -0.706 1.00 0.00 H new ATOM 0 HG LEU A 16 6.580 -0.749 -1.429 1.00 0.00 H new ATOM 0 HD11 LEU A 16 4.416 -0.510 -2.711 1.00 0.00 H new ATOM 0 HD12 LEU A 16 5.334 -1.945 -3.225 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.932 -2.126 -2.143 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.580 0.362 -0.480 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.052 -1.197 0.196 1.00 0.00 H new ATOM 0 HD23 LEU A 16 5.561 -0.446 0.766 1.00 0.00 H new ATOM 238 N GLU A 17 8.353 -4.785 0.459 1.00 0.00 N ATOM 239 CA GLU A 17 8.677 -6.209 0.644 1.00 0.00 C ATOM 240 C GLU A 17 9.006 -6.601 2.100 1.00 0.00 C ATOM 241 O GLU A 17 8.926 -7.776 2.466 1.00 0.00 O ATOM 242 CB GLU A 17 9.721 -6.671 -0.377 1.00 0.00 C ATOM 243 CG GLU A 17 11.135 -6.144 -0.141 1.00 0.00 C ATOM 244 CD GLU A 17 12.016 -7.122 0.664 1.00 0.00 C ATOM 245 OE1 GLU A 17 12.494 -8.129 0.085 1.00 0.00 O1- ATOM 246 OE2 GLU A 17 12.263 -6.882 1.870 1.00 0.00 O ATOM 0 H GLU A 17 9.039 -4.277 -0.099 1.00 0.00 H new ATOM 0 HA GLU A 17 7.763 -6.767 0.439 1.00 0.00 H new ATOM 0 HB2 GLU A 17 9.751 -7.761 -0.375 1.00 0.00 H new ATOM 0 HB3 GLU A 17 9.396 -6.363 -1.371 1.00 0.00 H new ATOM 0 HG2 GLU A 17 11.608 -5.945 -1.103 1.00 0.00 H new ATOM 0 HG3 GLU A 17 11.079 -5.193 0.389 1.00 0.00 H new ATOM 253 N ASN A 18 9.266 -5.609 2.960 1.00 0.00 N ATOM 254 CA ASN A 18 9.364 -5.752 4.415 1.00 0.00 C ATOM 255 C ASN A 18 8.070 -6.308 5.054 1.00 0.00 C ATOM 256 O ASN A 18 8.132 -7.014 6.064 1.00 0.00 O ATOM 257 CB ASN A 18 9.708 -4.359 4.976 1.00 0.00 C ATOM 258 CG ASN A 18 9.772 -4.333 6.495 1.00 0.00 C ATOM 259 OD1 ASN A 18 10.740 -4.761 7.109 1.00 0.00 O ATOM 260 ND2 ASN A 18 8.743 -3.841 7.153 1.00 0.00 N ATOM 0 H ASN A 18 9.419 -4.650 2.649 1.00 0.00 H new ATOM 0 HA ASN A 18 10.136 -6.481 4.660 1.00 0.00 H new ATOM 0 HB2 ASN A 18 10.667 -4.036 4.571 1.00 0.00 H new ATOM 0 HB3 ASN A 18 8.961 -3.641 4.636 1.00 0.00 H new ATOM 0 HD21 ASN A 18 8.754 -3.817 8.173 1.00 0.00 H new ATOM 0 HD22 ASN A 18 7.935 -3.484 6.643 1.00 0.00 H new ATOM 267 N TYR A 19 6.903 -6.011 4.474 1.00 0.00 N ATOM 268 CA TYR A 19 5.587 -6.361 5.025 1.00 0.00 C ATOM 269 C TYR A 19 5.087 -7.768 4.647 1.00 0.00 C ATOM 270 O TYR A 19 4.050 -8.200 5.154 1.00 0.00 O ATOM 271 CB TYR A 19 4.578 -5.284 4.600 1.00 0.00 C ATOM 272 CG TYR A 19 4.831 -3.899 5.172 1.00 0.00 C ATOM 273 CD1 TYR A 19 4.807 -3.696 6.567 1.00 0.00 C ATOM 274 CD2 TYR A 19 4.999 -2.800 4.309 1.00 0.00 C ATOM 275 CE1 TYR A 19 4.929 -2.396 7.094 1.00 0.00 C ATOM 276 CE2 TYR A 19 5.111 -1.498 4.832 1.00 0.00 C ATOM 277 CZ TYR A 19 5.069 -1.290 6.227 1.00 0.00 C ATOM 278 OH TYR A 19 5.142 -0.026 6.728 1.00 0.00 O ATOM 0 H TYR A 19 6.844 -5.509 3.588 1.00 0.00 H new ATOM 0 HA TYR A 19 5.691 -6.393 6.110 1.00 0.00 H new ATOM 0 HB2 TYR A 19 4.580 -5.216 3.512 1.00 0.00 H new ATOM 0 HB3 TYR A 19 3.580 -5.606 4.898 1.00 0.00 H new ATOM 0 HD1 TYR A 19 4.695 -4.539 7.233 1.00 0.00 H new ATOM 0 HD2 TYR A 19 5.042 -2.956 3.241 1.00 0.00 H new ATOM 0 HE1 TYR A 19 4.915 -2.244 8.163 1.00 0.00 H new ATOM 0 HE2 TYR A 19 5.229 -0.657 4.165 1.00 0.00 H new ATOM 0 HH TYR A 19 5.238 0.613 5.991 1.00 0.00 H new ATOM 288 N CYS A 20 5.799 -8.506 3.788 1.00 0.00 N ATOM 289 CA CYS A 20 5.333 -9.786 3.233 1.00 0.00 C ATOM 290 C CYS A 20 5.294 -10.968 4.229 1.00 0.00 C ATOM 291 O CYS A 20 4.781 -12.035 3.882 1.00 0.00 O ATOM 292 CB CYS A 20 6.169 -10.134 1.996 1.00 0.00 C ATOM 293 SG CYS A 20 6.162 -8.900 0.668 1.00 0.00 S ATOM 0 H CYS A 20 6.723 -8.231 3.454 1.00 0.00 H new ATOM 0 HA CYS A 20 4.287 -9.635 2.965 1.00 0.00 H new ATOM 0 HB2 CYS A 20 7.200 -10.296 2.311 1.00 0.00 H new ATOM 0 HB3 CYS A 20 5.808 -11.079 1.590 1.00 0.00 H new ATOM 298 N ASN A 21 5.795 -10.791 5.459 1.00 0.00 N ATOM 299 CA ASN A 21 5.707 -11.752 6.570 1.00 0.00 C ATOM 300 C ASN A 21 6.156 -13.179 6.192 1.00 0.00 C ATOM 301 O ASN A 21 7.320 -13.406 5.832 1.00 0.00 O ATOM 302 CB ASN A 21 4.274 -11.695 7.138 1.00 0.00 C ATOM 303 CG ASN A 21 4.058 -12.523 8.396 1.00 0.00 C ATOM 304 OD1 ASN A 21 4.960 -13.134 8.953 1.00 0.00 O ATOM 305 ND2 ASN A 21 2.838 -12.571 8.879 1.00 0.00 N ATOM 0 H ASN A 21 6.293 -9.940 5.719 1.00 0.00 H new ATOM 0 HA ASN A 21 6.417 -11.464 7.345 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.024 -10.656 7.355 1.00 0.00 H new ATOM 0 HB3 ASN A 21 3.579 -12.036 6.371 1.00 0.00 H new ATOM 0 HD21 ASN A 21 2.643 -13.117 9.718 1.00 0.00 H new ATOM 0 HD22 ASN A 21 2.086 -12.062 8.415 1.00 0.00 H new ATOM 313 N PHE B 1 6.213 -1.262 -11.411 1.00 0.00 N ATOM 314 CA PHE B 1 6.194 0.094 -10.855 1.00 0.00 C ATOM 315 C PHE B 1 7.521 0.481 -10.179 1.00 0.00 C ATOM 316 O PHE B 1 8.089 1.531 -10.483 1.00 0.00 O ATOM 317 CB PHE B 1 4.992 0.253 -9.900 1.00 0.00 C ATOM 318 CG PHE B 1 4.585 -0.966 -9.081 1.00 0.00 C ATOM 319 CD1 PHE B 1 5.253 -1.285 -7.882 1.00 0.00 C ATOM 320 CD2 PHE B 1 3.513 -1.771 -9.512 1.00 0.00 C ATOM 321 CE1 PHE B 1 4.864 -2.409 -7.133 1.00 0.00 C ATOM 322 CE2 PHE B 1 3.118 -2.892 -8.758 1.00 0.00 C ATOM 323 CZ PHE B 1 3.799 -3.215 -7.572 1.00 0.00 C ATOM 0 H1 PHE B 1 5.959 -1.227 -12.419 1.00 0.00 H new ATOM 0 H2 PHE B 1 7.166 -1.666 -11.307 1.00 0.00 H new ATOM 0 H3 PHE B 1 5.528 -1.856 -10.902 1.00 0.00 H new ATOM 0 HA PHE B 1 6.076 0.791 -11.684 1.00 0.00 H new ATOM 0 HB2 PHE B 1 5.216 1.065 -9.208 1.00 0.00 H new ATOM 0 HB3 PHE B 1 4.131 0.566 -10.491 1.00 0.00 H new ATOM 0 HD1 PHE B 1 6.067 -0.664 -7.537 1.00 0.00 H new ATOM 0 HD2 PHE B 1 2.991 -1.527 -10.426 1.00 0.00 H new ATOM 0 HE1 PHE B 1 5.384 -2.654 -6.219 1.00 0.00 H new ATOM 0 HE2 PHE B 1 2.292 -3.503 -9.091 1.00 0.00 H new ATOM 0 HZ PHE B 1 3.505 -4.081 -6.998 1.00 0.00 H new ATOM 333 N VAL B 2 8.031 -0.396 -9.305 1.00 0.00 N ATOM 334 CA VAL B 2 9.293 -0.352 -8.529 1.00 0.00 C ATOM 335 C VAL B 2 9.545 0.892 -7.650 1.00 0.00 C ATOM 336 O VAL B 2 9.794 0.730 -6.456 1.00 0.00 O ATOM 337 CB VAL B 2 10.527 -0.690 -9.399 1.00 0.00 C ATOM 338 CG1 VAL B 2 11.699 -1.148 -8.518 1.00 0.00 C ATOM 339 CG2 VAL B 2 10.269 -1.828 -10.401 1.00 0.00 C ATOM 0 H VAL B 2 7.517 -1.252 -9.096 1.00 0.00 H new ATOM 0 HA VAL B 2 9.138 -1.143 -7.796 1.00 0.00 H new ATOM 0 HB VAL B 2 10.754 0.228 -9.941 1.00 0.00 H new ATOM 0 HG11 VAL B 2 12.558 -1.381 -9.147 1.00 0.00 H new ATOM 0 HG12 VAL B 2 11.964 -0.352 -7.823 1.00 0.00 H new ATOM 0 HG13 VAL B 2 11.408 -2.037 -7.958 1.00 0.00 H new ATOM 0 HG21 VAL B 2 11.174 -2.015 -10.980 1.00 0.00 H new ATOM 0 HG22 VAL B 2 9.990 -2.733 -9.860 1.00 0.00 H new ATOM 0 HG23 VAL B 2 9.460 -1.544 -11.074 1.00 0.00 H new ATOM 349 N ASN B 3 9.503 2.115 -8.193 1.00 0.00 N ATOM 350 CA ASN B 3 9.882 3.373 -7.527 1.00 0.00 C ATOM 351 C ASN B 3 8.922 4.528 -7.920 1.00 0.00 C ATOM 352 O ASN B 3 9.252 5.352 -8.779 1.00 0.00 O ATOM 353 CB ASN B 3 11.346 3.728 -7.892 1.00 0.00 C ATOM 354 CG ASN B 3 12.366 2.611 -7.737 1.00 0.00 C ATOM 355 OD1 ASN B 3 12.827 2.028 -8.708 1.00 0.00 O ATOM 356 ND2 ASN B 3 12.783 2.288 -6.537 1.00 0.00 N ATOM 0 H ASN B 3 9.190 2.264 -9.152 1.00 0.00 H new ATOM 0 HA ASN B 3 9.803 3.237 -6.448 1.00 0.00 H new ATOM 0 HB2 ASN B 3 11.368 4.071 -8.926 1.00 0.00 H new ATOM 0 HB3 ASN B 3 11.660 4.567 -7.271 1.00 0.00 H new ATOM 0 HD21 ASN B 3 13.485 1.557 -6.421 1.00 0.00 H new ATOM 0 HD22 ASN B 3 12.406 2.768 -5.720 1.00 0.00 H new ATOM 363 N GLN B 4 7.721 4.593 -7.331 1.00 0.00 N ATOM 364 CA GLN B 4 6.739 5.665 -7.597 1.00 0.00 C ATOM 365 C GLN B 4 5.800 5.950 -6.405 1.00 0.00 C ATOM 366 O GLN B 4 5.916 5.341 -5.340 1.00 0.00 O ATOM 367 CB GLN B 4 5.958 5.352 -8.893 1.00 0.00 C ATOM 368 CG GLN B 4 5.047 4.121 -8.811 1.00 0.00 C ATOM 369 CD GLN B 4 4.298 3.902 -10.125 1.00 0.00 C ATOM 370 OE1 GLN B 4 4.802 3.318 -11.073 1.00 0.00 O ATOM 371 NE2 GLN B 4 3.078 4.382 -10.248 1.00 0.00 N ATOM 0 H GLN B 4 7.397 3.903 -6.653 1.00 0.00 H new ATOM 0 HA GLN B 4 7.298 6.590 -7.738 1.00 0.00 H new ATOM 0 HB2 GLN B 4 5.351 6.219 -9.154 1.00 0.00 H new ATOM 0 HB3 GLN B 4 6.671 5.206 -9.704 1.00 0.00 H new ATOM 0 HG2 GLN B 4 5.643 3.239 -8.577 1.00 0.00 H new ATOM 0 HG3 GLN B 4 4.332 4.247 -7.998 1.00 0.00 H new ATOM 0 HE21 GLN B 4 2.642 4.872 -9.467 1.00 0.00 H new ATOM 0 HE22 GLN B 4 2.569 4.264 -11.124 1.00 0.00 H new ATOM 380 N HIS B 5 4.856 6.881 -6.583 1.00 0.00 N ATOM 381 CA HIS B 5 3.852 7.305 -5.593 1.00 0.00 C ATOM 382 C HIS B 5 2.762 6.237 -5.345 1.00 0.00 C ATOM 383 O HIS B 5 1.596 6.415 -5.701 1.00 0.00 O ATOM 384 CB HIS B 5 3.241 8.645 -6.046 1.00 0.00 C ATOM 385 CG HIS B 5 4.239 9.753 -6.278 1.00 0.00 C ATOM 386 ND1 HIS B 5 4.839 10.052 -7.504 1.00 0.00 N ATOM 387 CD2 HIS B 5 4.646 10.668 -5.351 1.00 0.00 C ATOM 388 CE1 HIS B 5 5.586 11.148 -7.289 1.00 0.00 C ATOM 389 NE2 HIS B 5 5.491 11.537 -6.005 1.00 0.00 N ATOM 0 H HIS B 5 4.765 7.386 -7.464 1.00 0.00 H new ATOM 0 HA HIS B 5 4.352 7.435 -4.633 1.00 0.00 H new ATOM 0 HB2 HIS B 5 2.683 8.480 -6.968 1.00 0.00 H new ATOM 0 HB3 HIS B 5 2.524 8.973 -5.294 1.00 0.00 H new ATOM 0 HD2 HIS B 5 4.362 10.704 -4.310 1.00 0.00 H new ATOM 0 HE1 HIS B 5 6.179 11.646 -8.041 1.00 0.00 H new ATOM 0 HE2 HIS B 5 5.964 12.338 -5.587 1.00 0.00 H new ATOM 397 N LEU B 6 3.129 5.113 -4.722 1.00 0.00 N ATOM 398 CA LEU B 6 2.241 3.984 -4.386 1.00 0.00 C ATOM 399 C LEU B 6 1.404 4.265 -3.118 1.00 0.00 C ATOM 400 O LEU B 6 1.361 3.462 -2.190 1.00 0.00 O ATOM 401 CB LEU B 6 3.075 2.688 -4.280 1.00 0.00 C ATOM 402 CG LEU B 6 3.877 2.322 -5.542 1.00 0.00 C ATOM 403 CD1 LEU B 6 4.819 1.158 -5.251 1.00 0.00 C ATOM 404 CD2 LEU B 6 2.964 1.943 -6.710 1.00 0.00 C ATOM 0 H LEU B 6 4.091 4.953 -4.424 1.00 0.00 H new ATOM 0 HA LEU B 6 1.514 3.853 -5.187 1.00 0.00 H new ATOM 0 HB2 LEU B 6 3.768 2.788 -3.444 1.00 0.00 H new ATOM 0 HB3 LEU B 6 2.405 1.862 -4.042 1.00 0.00 H new ATOM 0 HG LEU B 6 4.449 3.206 -5.825 1.00 0.00 H new ATOM 0 HD11 LEU B 6 5.380 0.910 -6.152 1.00 0.00 H new ATOM 0 HD12 LEU B 6 5.512 1.440 -4.458 1.00 0.00 H new ATOM 0 HD13 LEU B 6 4.239 0.291 -4.934 1.00 0.00 H new ATOM 0 HD21 LEU B 6 3.571 1.692 -7.580 1.00 0.00 H new ATOM 0 HD22 LEU B 6 2.355 1.083 -6.432 1.00 0.00 H new ATOM 0 HD23 LEU B 6 2.314 2.784 -6.952 1.00 0.00 H new ATOM 416 N CYS B 7 0.797 5.448 -3.037 1.00 0.00 N ATOM 417 CA CYS B 7 0.189 6.003 -1.822 1.00 0.00 C ATOM 418 C CYS B 7 -1.279 5.570 -1.646 1.00 0.00 C ATOM 419 O CYS B 7 -1.989 5.344 -2.629 1.00 0.00 O ATOM 420 CB CYS B 7 0.351 7.533 -1.846 1.00 0.00 C ATOM 421 SG CYS B 7 1.960 8.103 -2.468 1.00 0.00 S ATOM 0 H CYS B 7 0.710 6.070 -3.841 1.00 0.00 H new ATOM 0 HA CYS B 7 0.707 5.603 -0.950 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -0.437 7.961 -2.465 1.00 0.00 H new ATOM 0 HB3 CYS B 7 0.207 7.918 -0.836 1.00 0.00 H new ATOM 426 N GLY B 8 -1.756 5.479 -0.399 1.00 0.00 N ATOM 427 CA GLY B 8 -3.160 5.154 -0.097 1.00 0.00 C ATOM 428 C GLY B 8 -3.620 3.820 -0.699 1.00 0.00 C ATOM 429 O GLY B 8 -3.000 2.780 -0.471 1.00 0.00 O ATOM 0 H GLY B 8 -1.182 5.628 0.431 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -3.293 5.121 0.984 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -3.799 5.953 -0.473 1.00 0.00 H new ATOM 433 N SER B 9 -4.689 3.843 -1.500 1.00 0.00 N ATOM 434 CA SER B 9 -5.265 2.654 -2.160 1.00 0.00 C ATOM 435 C SER B 9 -4.289 1.922 -3.096 1.00 0.00 C ATOM 436 O SER B 9 -4.396 0.707 -3.267 1.00 0.00 O ATOM 437 CB SER B 9 -6.506 3.057 -2.968 1.00 0.00 C ATOM 438 OG SER B 9 -7.445 3.734 -2.145 1.00 0.00 O ATOM 0 H SER B 9 -5.193 4.703 -1.716 1.00 0.00 H new ATOM 0 HA SER B 9 -5.517 1.963 -1.356 1.00 0.00 H new ATOM 0 HB2 SER B 9 -6.212 3.700 -3.798 1.00 0.00 H new ATOM 0 HB3 SER B 9 -6.968 2.170 -3.401 1.00 0.00 H new ATOM 0 HG SER B 9 -8.228 3.984 -2.679 1.00 0.00 H new ATOM 444 N HIS B 10 -3.302 2.620 -3.672 1.00 0.00 N ATOM 445 CA HIS B 10 -2.266 2.009 -4.520 1.00 0.00 C ATOM 446 C HIS B 10 -1.239 1.191 -3.722 1.00 0.00 C ATOM 447 O HIS B 10 -0.553 0.350 -4.302 1.00 0.00 O ATOM 448 CB HIS B 10 -1.575 3.097 -5.357 1.00 0.00 C ATOM 449 CG HIS B 10 -2.505 3.781 -6.330 1.00 0.00 C ATOM 450 ND1 HIS B 10 -3.257 4.931 -6.073 1.00 0.00 N ATOM 451 CD2 HIS B 10 -2.765 3.360 -7.602 1.00 0.00 C ATOM 452 CE1 HIS B 10 -3.950 5.180 -7.198 1.00 0.00 C ATOM 453 NE2 HIS B 10 -3.673 4.252 -8.131 1.00 0.00 N ATOM 0 H HIS B 10 -3.198 3.629 -3.564 1.00 0.00 H new ATOM 0 HA HIS B 10 -2.763 1.300 -5.182 1.00 0.00 H new ATOM 0 HB2 HIS B 10 -1.147 3.844 -4.688 1.00 0.00 H new ATOM 0 HB3 HIS B 10 -0.747 2.651 -5.908 1.00 0.00 H new ATOM 0 HD2 HIS B 10 -2.343 2.498 -8.097 1.00 0.00 H new ATOM 0 HE1 HIS B 10 -4.632 6.007 -7.333 1.00 0.00 H new ATOM 0 HE2 HIS B 10 -4.068 4.215 -9.071 1.00 0.00 H new ATOM 461 N LEU B 11 -1.148 1.391 -2.403 1.00 0.00 N ATOM 462 CA LEU B 11 -0.187 0.710 -1.531 1.00 0.00 C ATOM 463 C LEU B 11 -0.553 -0.771 -1.358 1.00 0.00 C ATOM 464 O LEU B 11 0.283 -1.646 -1.576 1.00 0.00 O ATOM 465 CB LEU B 11 -0.121 1.470 -0.193 1.00 0.00 C ATOM 466 CG LEU B 11 1.231 1.369 0.533 1.00 0.00 C ATOM 467 CD1 LEU B 11 1.232 2.348 1.701 1.00 0.00 C ATOM 468 CD2 LEU B 11 1.516 -0.018 1.104 1.00 0.00 C ATOM 0 H LEU B 11 -1.752 2.043 -1.903 1.00 0.00 H new ATOM 0 HA LEU B 11 0.806 0.718 -1.981 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -0.343 2.521 -0.376 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -0.902 1.089 0.465 1.00 0.00 H new ATOM 0 HG LEU B 11 1.998 1.591 -0.208 1.00 0.00 H new ATOM 0 HD11 LEU B 11 2.185 2.287 2.226 1.00 0.00 H new ATOM 0 HD12 LEU B 11 1.088 3.361 1.326 1.00 0.00 H new ATOM 0 HD13 LEU B 11 0.424 2.096 2.387 1.00 0.00 H new ATOM 0 HD21 LEU B 11 2.486 -0.014 1.601 1.00 0.00 H new ATOM 0 HD22 LEU B 11 0.740 -0.282 1.823 1.00 0.00 H new ATOM 0 HD23 LEU B 11 1.526 -0.749 0.296 1.00 0.00 H new ATOM 480 N VAL B 12 -1.820 -1.066 -1.046 1.00 0.00 N ATOM 481 CA VAL B 12 -2.314 -2.443 -0.924 1.00 0.00 C ATOM 482 C VAL B 12 -2.324 -3.167 -2.273 1.00 0.00 C ATOM 483 O VAL B 12 -1.902 -4.317 -2.349 1.00 0.00 O ATOM 484 CB VAL B 12 -3.689 -2.494 -0.236 1.00 0.00 C ATOM 485 CG1 VAL B 12 -3.561 -2.044 1.224 1.00 0.00 C ATOM 486 CG2 VAL B 12 -4.782 -1.650 -0.905 1.00 0.00 C ATOM 0 H VAL B 12 -2.532 -0.357 -0.871 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.614 -2.979 -0.283 1.00 0.00 H new ATOM 0 HB VAL B 12 -4.003 -3.534 -0.318 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -4.539 -2.083 1.704 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -2.872 -2.705 1.750 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -3.181 -1.023 1.258 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -5.713 -1.752 -0.347 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -4.478 -0.603 -0.916 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -4.933 -1.995 -1.928 1.00 0.00 H new ATOM 496 N GLU B 13 -2.687 -2.476 -3.358 1.00 0.00 N ATOM 497 CA GLU B 13 -2.614 -3.026 -4.723 1.00 0.00 C ATOM 498 C GLU B 13 -1.178 -3.401 -5.124 1.00 0.00 C ATOM 499 O GLU B 13 -0.967 -4.433 -5.765 1.00 0.00 O ATOM 500 CB GLU B 13 -3.180 -2.017 -5.736 1.00 0.00 C ATOM 501 CG GLU B 13 -4.705 -1.855 -5.659 1.00 0.00 C ATOM 502 CD GLU B 13 -5.445 -3.093 -6.205 1.00 0.00 C ATOM 503 OE1 GLU B 13 -5.618 -3.204 -7.444 1.00 0.00 O ATOM 504 OE2 GLU B 13 -5.870 -3.958 -5.402 1.00 0.00 O1- ATOM 0 H GLU B 13 -3.040 -1.520 -3.319 1.00 0.00 H new ATOM 0 HA GLU B 13 -3.213 -3.937 -4.731 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -2.712 -1.047 -5.570 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -2.907 -2.334 -6.743 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -5.000 -1.684 -4.624 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -5.005 -0.974 -6.226 1.00 0.00 H new ATOM 511 N ALA B 14 -0.180 -2.609 -4.711 1.00 0.00 N ATOM 512 CA ALA B 14 1.228 -2.940 -4.895 1.00 0.00 C ATOM 513 C ALA B 14 1.665 -4.111 -3.996 1.00 0.00 C ATOM 514 O ALA B 14 2.259 -5.065 -4.494 1.00 0.00 O ATOM 515 CB ALA B 14 2.071 -1.684 -4.667 1.00 0.00 C ATOM 0 H ALA B 14 -0.333 -1.718 -4.238 1.00 0.00 H new ATOM 0 HA ALA B 14 1.384 -3.282 -5.918 1.00 0.00 H new ATOM 0 HB1 ALA B 14 3.126 -1.924 -4.803 1.00 0.00 H new ATOM 0 HB2 ALA B 14 1.779 -0.915 -5.382 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.910 -1.317 -3.653 1.00 0.00 H new ATOM 521 N LEU B 15 1.326 -4.102 -2.700 1.00 0.00 N ATOM 522 CA LEU B 15 1.676 -5.172 -1.753 1.00 0.00 C ATOM 523 C LEU B 15 1.159 -6.546 -2.197 1.00 0.00 C ATOM 524 O LEU B 15 1.886 -7.534 -2.102 1.00 0.00 O ATOM 525 CB LEU B 15 1.117 -4.837 -0.357 1.00 0.00 C ATOM 526 CG LEU B 15 1.982 -3.861 0.453 1.00 0.00 C ATOM 527 CD1 LEU B 15 1.214 -3.402 1.693 1.00 0.00 C ATOM 528 CD2 LEU B 15 3.273 -4.521 0.936 1.00 0.00 C ATOM 0 H LEU B 15 0.795 -3.343 -2.273 1.00 0.00 H new ATOM 0 HA LEU B 15 2.764 -5.229 -1.722 1.00 0.00 H new ATOM 0 HB2 LEU B 15 0.120 -4.412 -0.470 1.00 0.00 H new ATOM 0 HB3 LEU B 15 1.007 -5.762 0.209 1.00 0.00 H new ATOM 0 HG LEU B 15 2.223 -3.023 -0.201 1.00 0.00 H new ATOM 0 HD11 LEU B 15 1.830 -2.709 2.267 1.00 0.00 H new ATOM 0 HD12 LEU B 15 0.295 -2.903 1.387 1.00 0.00 H new ATOM 0 HD13 LEU B 15 0.969 -4.266 2.310 1.00 0.00 H new ATOM 0 HD21 LEU B 15 3.859 -3.800 1.505 1.00 0.00 H new ATOM 0 HD22 LEU B 15 3.031 -5.373 1.571 1.00 0.00 H new ATOM 0 HD23 LEU B 15 3.851 -4.861 0.077 1.00 0.00 H new ATOM 540 N TYR B 16 -0.053 -6.602 -2.752 1.00 0.00 N ATOM 541 CA TYR B 16 -0.676 -7.833 -3.252 1.00 0.00 C ATOM 542 C TYR B 16 0.086 -8.467 -4.437 1.00 0.00 C ATOM 543 O TYR B 16 -0.126 -9.640 -4.749 1.00 0.00 O ATOM 544 CB TYR B 16 -2.131 -7.522 -3.631 1.00 0.00 C ATOM 545 CG TYR B 16 -3.072 -7.152 -2.489 1.00 0.00 C ATOM 546 CD1 TYR B 16 -2.666 -7.212 -1.139 1.00 0.00 C ATOM 547 CD2 TYR B 16 -4.385 -6.738 -2.793 1.00 0.00 C ATOM 548 CE1 TYR B 16 -3.556 -6.880 -0.110 1.00 0.00 C ATOM 549 CE2 TYR B 16 -5.280 -6.392 -1.762 1.00 0.00 C ATOM 550 CZ TYR B 16 -4.868 -6.463 -0.412 1.00 0.00 C ATOM 551 OH TYR B 16 -5.726 -6.135 0.594 1.00 0.00 O ATOM 0 H TYR B 16 -0.642 -5.778 -2.870 1.00 0.00 H new ATOM 0 HA TYR B 16 -0.641 -8.578 -2.457 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -2.128 -6.702 -4.349 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -2.543 -8.392 -4.143 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -1.659 -7.517 -0.897 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -4.706 -6.686 -3.823 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -3.236 -6.944 0.919 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -6.283 -6.072 -2.003 1.00 0.00 H new ATOM 0 HH TYR B 16 -6.589 -5.868 0.214 1.00 0.00 H new ATOM 561 N LEU B 17 0.985 -7.709 -5.083 1.00 0.00 N ATOM 562 CA LEU B 17 1.851 -8.144 -6.185 1.00 0.00 C ATOM 563 C LEU B 17 3.319 -8.307 -5.741 1.00 0.00 C ATOM 564 O LEU B 17 3.959 -9.299 -6.091 1.00 0.00 O ATOM 565 CB LEU B 17 1.714 -7.138 -7.346 1.00 0.00 C ATOM 566 CG LEU B 17 0.293 -7.022 -7.937 1.00 0.00 C ATOM 567 CD1 LEU B 17 0.255 -5.894 -8.968 1.00 0.00 C ATOM 568 CD2 LEU B 17 -0.156 -8.314 -8.626 1.00 0.00 C ATOM 0 H LEU B 17 1.134 -6.730 -4.838 1.00 0.00 H new ATOM 0 HA LEU B 17 1.532 -9.131 -6.520 1.00 0.00 H new ATOM 0 HB2 LEU B 17 2.028 -6.155 -6.995 1.00 0.00 H new ATOM 0 HB3 LEU B 17 2.401 -7.427 -8.142 1.00 0.00 H new ATOM 0 HG LEU B 17 -0.383 -6.819 -7.106 1.00 0.00 H new ATOM 0 HD11 LEU B 17 -0.750 -5.815 -9.384 1.00 0.00 H new ATOM 0 HD12 LEU B 17 0.525 -4.953 -8.488 1.00 0.00 H new ATOM 0 HD13 LEU B 17 0.963 -6.109 -9.769 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -1.162 -8.183 -9.026 1.00 0.00 H new ATOM 0 HD22 LEU B 17 0.530 -8.550 -9.440 1.00 0.00 H new ATOM 0 HD23 LEU B 17 -0.156 -9.130 -7.904 1.00 0.00 H new ATOM 580 N VAL B 18 3.839 -7.391 -4.913 1.00 0.00 N ATOM 581 CA VAL B 18 5.202 -7.425 -4.336 1.00 0.00 C ATOM 582 C VAL B 18 5.403 -8.642 -3.428 1.00 0.00 C ATOM 583 O VAL B 18 6.464 -9.267 -3.451 1.00 0.00 O ATOM 584 CB VAL B 18 5.482 -6.108 -3.575 1.00 0.00 C ATOM 585 CG1 VAL B 18 6.779 -6.089 -2.754 1.00 0.00 C ATOM 586 CG2 VAL B 18 5.580 -4.963 -4.584 1.00 0.00 C ATOM 0 H VAL B 18 3.308 -6.574 -4.612 1.00 0.00 H new ATOM 0 HA VAL B 18 5.917 -7.519 -5.153 1.00 0.00 H new ATOM 0 HB VAL B 18 4.654 -6.005 -2.873 1.00 0.00 H new ATOM 0 HG11 VAL B 18 6.883 -5.123 -2.260 1.00 0.00 H new ATOM 0 HG12 VAL B 18 6.746 -6.879 -2.004 1.00 0.00 H new ATOM 0 HG13 VAL B 18 7.630 -6.251 -3.415 1.00 0.00 H new ATOM 0 HG21 VAL B 18 5.777 -4.030 -4.057 1.00 0.00 H new ATOM 0 HG22 VAL B 18 6.391 -5.163 -5.284 1.00 0.00 H new ATOM 0 HG23 VAL B 18 4.641 -4.879 -5.131 1.00 0.00 H new ATOM 596 N CYS B 19 4.361 -9.026 -2.687 1.00 0.00 N ATOM 597 CA CYS B 19 4.334 -10.230 -1.848 1.00 0.00 C ATOM 598 C CYS B 19 3.776 -11.480 -2.563 1.00 0.00 C ATOM 599 O CYS B 19 3.632 -12.534 -1.941 1.00 0.00 O ATOM 600 CB CYS B 19 3.569 -9.910 -0.557 1.00 0.00 C ATOM 601 SG CYS B 19 4.197 -8.473 0.357 1.00 0.00 S ATOM 0 H CYS B 19 3.490 -8.496 -2.652 1.00 0.00 H new ATOM 0 HA CYS B 19 5.364 -10.499 -1.612 1.00 0.00 H new ATOM 0 HB2 CYS B 19 2.522 -9.737 -0.804 1.00 0.00 H new ATOM 0 HB3 CYS B 19 3.603 -10.782 0.096 1.00 0.00 H new ATOM 606 N GLY B 20 3.441 -11.381 -3.857 1.00 0.00 N ATOM 607 CA GLY B 20 2.927 -12.472 -4.701 1.00 0.00 C ATOM 608 C GLY B 20 1.470 -12.902 -4.444 1.00 0.00 C ATOM 609 O GLY B 20 0.861 -13.537 -5.304 1.00 0.00 O ATOM 0 H GLY B 20 3.524 -10.502 -4.367 1.00 0.00 H new ATOM 0 HA2 GLY B 20 3.016 -12.169 -5.744 1.00 0.00 H new ATOM 0 HA3 GLY B 20 3.570 -13.342 -4.566 1.00 0.00 H new