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= 0.0421 X(o=0.082,f=-0.34) USER MOD Set 1.2: B 10 HIS : no HD1:sc= 0.0397 X(o=0.082,f=-0.34) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.00117 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 K(o=0,f=-0.52) USER MOD Single : A 18 ASN : amide:sc= 0.891 K(o=0.89,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.0478 K(o=-0.048,f=-1.1) USER MOD Single : B 1 PHE N :NH3+ -177:sc= 0.0303 (180deg=0.0157) USER MOD Single : B 3 ASN : amide:sc= 0 X(o=0,f=-0.35) USER MOD Single : B 5 HIS : no HD1:sc= -0.027 K(o=-0.027,f=-0.65) 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 5.395 3.956 4.360 1.00 0.00 N ATOM 78 CA CYS A 6 4.357 4.137 3.349 1.00 0.00 C ATOM 79 C CYS A 6 2.958 4.087 4.003 1.00 0.00 C ATOM 80 O CYS A 6 2.733 3.294 4.914 1.00 0.00 O ATOM 81 CB CYS A 6 4.519 3.046 2.277 1.00 0.00 C ATOM 82 SG CYS A 6 4.427 3.659 0.575 1.00 0.00 S ATOM 0 HA CYS A 6 4.458 5.114 2.876 1.00 0.00 H new ATOM 0 HB2 CYS A 6 5.479 2.550 2.421 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.745 2.292 2.422 1.00 0.00 H new ATOM 87 N CYS A 7 1.985 4.910 3.606 1.00 0.00 N ATOM 88 CA CYS A 7 2.040 5.944 2.563 1.00 0.00 C ATOM 89 C CYS A 7 2.680 7.280 3.012 1.00 0.00 C ATOM 90 O CYS A 7 2.635 8.264 2.274 1.00 0.00 O ATOM 91 CB CYS A 7 0.622 6.137 2.015 1.00 0.00 C ATOM 92 SG CYS A 7 -0.545 6.964 3.127 1.00 0.00 S ATOM 0 H CYS A 7 1.062 4.869 4.039 1.00 0.00 H new ATOM 0 HA CYS A 7 2.711 5.595 1.778 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.685 6.712 1.091 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.217 5.159 1.755 1.00 0.00 H new ATOM 97 N THR A 8 3.280 7.325 4.208 1.00 0.00 N ATOM 98 CA THR A 8 3.938 8.511 4.799 1.00 0.00 C ATOM 99 C THR A 8 5.068 9.089 3.937 1.00 0.00 C ATOM 100 O THR A 8 5.277 10.305 3.933 1.00 0.00 O ATOM 101 CB THR A 8 4.500 8.170 6.188 1.00 0.00 C ATOM 102 OG1 THR A 8 5.245 6.967 6.138 1.00 0.00 O ATOM 103 CG2 THR A 8 3.384 7.965 7.213 1.00 0.00 C ATOM 0 H THR A 8 3.326 6.509 4.818 1.00 0.00 H new ATOM 0 HA THR A 8 3.162 9.274 4.867 1.00 0.00 H new ATOM 0 HB THR A 8 5.128 9.010 6.485 1.00 0.00 H new ATOM 0 HG1 THR A 8 5.598 6.763 7.029 1.00 0.00 H new ATOM 0 HG21 THR A 8 3.820 7.726 8.183 1.00 0.00 H new ATOM 0 HG22 THR A 8 2.794 8.878 7.296 1.00 0.00 H new ATOM 0 HG23 THR A 8 2.741 7.145 6.892 1.00 0.00 H new ATOM 111 N SER A 9 5.741 8.245 3.150 1.00 0.00 N ATOM 112 CA SER A 9 6.654 8.622 2.060 1.00 0.00 C ATOM 113 C SER A 9 6.286 7.883 0.764 1.00 0.00 C ATOM 114 O SER A 9 5.510 6.923 0.774 1.00 0.00 O ATOM 115 CB SER A 9 8.115 8.342 2.451 1.00 0.00 C ATOM 116 OG SER A 9 8.495 9.062 3.616 1.00 0.00 O ATOM 0 H SER A 9 5.663 7.234 3.258 1.00 0.00 H new ATOM 0 HA SER A 9 6.550 9.692 1.883 1.00 0.00 H new ATOM 0 HB2 SER A 9 8.247 7.274 2.624 1.00 0.00 H new ATOM 0 HB3 SER A 9 8.771 8.614 1.625 1.00 0.00 H new ATOM 0 HG SER A 9 9.428 8.859 3.836 1.00 0.00 H new ATOM 122 N ILE A 10 6.845 8.322 -0.369 1.00 0.00 N ATOM 123 CA ILE A 10 6.660 7.687 -1.685 1.00 0.00 C ATOM 124 C ILE A 10 7.604 6.473 -1.780 1.00 0.00 C ATOM 125 O ILE A 10 8.708 6.552 -2.325 1.00 0.00 O ATOM 126 CB ILE A 10 6.831 8.714 -2.837 1.00 0.00 C ATOM 127 CG1 ILE A 10 6.009 9.998 -2.571 1.00 0.00 C ATOM 128 CG2 ILE A 10 6.395 8.075 -4.167 1.00 0.00 C ATOM 129 CD1 ILE A 10 6.012 11.029 -3.707 1.00 0.00 C ATOM 0 H ILE A 10 7.450 9.143 -0.401 1.00 0.00 H new ATOM 0 HA ILE A 10 5.639 7.320 -1.793 1.00 0.00 H new ATOM 0 HB ILE A 10 7.883 8.995 -2.893 1.00 0.00 H new ATOM 0 HG12 ILE A 10 4.977 9.712 -2.365 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.394 10.475 -1.669 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.516 8.797 -4.974 1.00 0.00 H new ATOM 0 HG22 ILE A 10 7.011 7.199 -4.369 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.349 7.776 -4.101 1.00 0.00 H new ATOM 0 HD11 ILE A 10 5.407 11.889 -3.419 1.00 0.00 H new ATOM 0 HD12 ILE A 10 7.034 11.353 -3.902 1.00 0.00 H new ATOM 0 HD13 ILE A 10 5.596 10.579 -4.608 1.00 0.00 H new ATOM 141 N CYS A 11 7.202 5.363 -1.153 1.00 0.00 N ATOM 142 CA CYS A 11 8.052 4.192 -0.929 1.00 0.00 C ATOM 143 C CYS A 11 8.416 3.412 -2.210 1.00 0.00 C ATOM 144 O CYS A 11 7.677 3.405 -3.199 1.00 0.00 O ATOM 145 CB CYS A 11 7.394 3.278 0.113 1.00 0.00 C ATOM 146 SG CYS A 11 5.818 2.519 -0.373 1.00 0.00 S ATOM 0 H CYS A 11 6.259 5.252 -0.780 1.00 0.00 H new ATOM 0 HA CYS A 11 9.006 4.564 -0.554 1.00 0.00 H new ATOM 0 HB2 CYS A 11 8.095 2.482 0.363 1.00 0.00 H new ATOM 0 HB3 CYS A 11 7.230 3.856 1.022 1.00 0.00 H new ATOM 151 N SER A 12 9.562 2.722 -2.170 1.00 0.00 N ATOM 152 CA SER A 12 10.050 1.822 -3.225 1.00 0.00 C ATOM 153 C SER A 12 9.626 0.365 -2.995 1.00 0.00 C ATOM 154 O SER A 12 9.218 -0.021 -1.895 1.00 0.00 O ATOM 155 CB SER A 12 11.577 1.928 -3.323 1.00 0.00 C ATOM 156 OG SER A 12 12.183 1.434 -2.141 1.00 0.00 O ATOM 0 H SER A 12 10.198 2.776 -1.375 1.00 0.00 H new ATOM 0 HA SER A 12 9.597 2.136 -4.165 1.00 0.00 H new ATOM 0 HB2 SER A 12 11.933 1.363 -4.185 1.00 0.00 H new ATOM 0 HB3 SER A 12 11.866 2.967 -3.481 1.00 0.00 H new ATOM 0 HG SER A 12 13.157 1.506 -2.218 1.00 0.00 H new ATOM 162 N LEU A 13 9.782 -0.481 -4.020 1.00 0.00 N ATOM 163 CA LEU A 13 9.504 -1.924 -3.938 1.00 0.00 C ATOM 164 C LEU A 13 10.345 -2.623 -2.851 1.00 0.00 C ATOM 165 O LEU A 13 9.863 -3.539 -2.189 1.00 0.00 O ATOM 166 CB LEU A 13 9.773 -2.577 -5.305 1.00 0.00 C ATOM 167 CG LEU A 13 9.023 -1.972 -6.510 1.00 0.00 C ATOM 168 CD1 LEU A 13 9.352 -2.771 -7.772 1.00 0.00 C ATOM 169 CD2 LEU A 13 7.506 -1.969 -6.328 1.00 0.00 C ATOM 0 H LEU A 13 10.108 -0.183 -4.939 1.00 0.00 H new ATOM 0 HA LEU A 13 8.456 -2.042 -3.662 1.00 0.00 H new ATOM 0 HB2 LEU A 13 10.843 -2.523 -5.506 1.00 0.00 H new ATOM 0 HB3 LEU A 13 9.515 -3.634 -5.236 1.00 0.00 H new ATOM 0 HG LEU A 13 9.354 -0.937 -6.595 1.00 0.00 H new ATOM 0 HD11 LEU A 13 8.822 -2.343 -8.622 1.00 0.00 H new ATOM 0 HD12 LEU A 13 10.425 -2.733 -7.957 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.044 -3.808 -7.637 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.035 -1.532 -7.208 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.153 -2.992 -6.198 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.246 -1.381 -5.448 1.00 0.00 H new ATOM 181 N TYR A 14 11.576 -2.150 -2.625 1.00 0.00 N ATOM 182 CA TYR A 14 12.469 -2.614 -1.557 1.00 0.00 C ATOM 183 C TYR A 14 11.893 -2.358 -0.152 1.00 0.00 C ATOM 184 O TYR A 14 12.018 -3.208 0.733 1.00 0.00 O ATOM 185 CB TYR A 14 13.827 -1.917 -1.738 1.00 0.00 C ATOM 186 CG TYR A 14 14.766 -2.038 -0.551 1.00 0.00 C ATOM 187 CD1 TYR A 14 15.509 -3.218 -0.351 1.00 0.00 C ATOM 188 CD2 TYR A 14 14.870 -0.973 0.366 1.00 0.00 C ATOM 189 CE1 TYR A 14 16.358 -3.332 0.767 1.00 0.00 C ATOM 190 CE2 TYR A 14 15.715 -1.087 1.488 1.00 0.00 C ATOM 191 CZ TYR A 14 16.462 -2.269 1.691 1.00 0.00 C ATOM 192 OH TYR A 14 17.284 -2.390 2.771 1.00 0.00 O ATOM 0 H TYR A 14 11.990 -1.413 -3.196 1.00 0.00 H new ATOM 0 HA TYR A 14 12.584 -3.695 -1.634 1.00 0.00 H new ATOM 0 HB2 TYR A 14 14.319 -2.333 -2.617 1.00 0.00 H new ATOM 0 HB3 TYR A 14 13.653 -0.860 -1.940 1.00 0.00 H new ATOM 0 HD1 TYR A 14 15.428 -4.034 -1.054 1.00 0.00 H new ATOM 0 HD2 TYR A 14 14.301 -0.068 0.209 1.00 0.00 H new ATOM 0 HE1 TYR A 14 16.931 -4.235 0.918 1.00 0.00 H new ATOM 0 HE2 TYR A 14 15.792 -0.272 2.192 1.00 0.00 H new ATOM 0 HH TYR A 14 17.242 -1.571 3.307 1.00 0.00 H new ATOM 202 N GLN A 15 11.210 -1.225 0.055 1.00 0.00 N ATOM 203 CA GLN A 15 10.561 -0.912 1.339 1.00 0.00 C ATOM 204 C GLN A 15 9.323 -1.786 1.569 1.00 0.00 C ATOM 205 O GLN A 15 9.099 -2.264 2.683 1.00 0.00 O ATOM 206 CB GLN A 15 10.167 0.573 1.403 1.00 0.00 C ATOM 207 CG GLN A 15 11.358 1.538 1.317 1.00 0.00 C ATOM 208 CD GLN A 15 12.303 1.511 2.522 1.00 0.00 C ATOM 209 OE1 GLN A 15 12.072 0.877 3.544 1.00 0.00 O ATOM 210 NE2 GLN A 15 13.412 2.216 2.454 1.00 0.00 N ATOM 0 H GLN A 15 11.091 -0.503 -0.656 1.00 0.00 H new ATOM 0 HA GLN A 15 11.283 -1.124 2.127 1.00 0.00 H new ATOM 0 HB2 GLN A 15 9.476 0.791 0.588 1.00 0.00 H new ATOM 0 HB3 GLN A 15 9.630 0.756 2.334 1.00 0.00 H new ATOM 0 HG2 GLN A 15 11.931 1.304 0.420 1.00 0.00 H new ATOM 0 HG3 GLN A 15 10.976 2.552 1.196 1.00 0.00 H new ATOM 0 HE21 GLN A 15 13.625 2.752 1.613 1.00 0.00 H new ATOM 0 HE22 GLN A 15 14.059 2.227 3.243 1.00 0.00 H new ATOM 219 N LEU A 16 8.554 -2.045 0.507 1.00 0.00 N ATOM 220 CA LEU A 16 7.362 -2.904 0.546 1.00 0.00 C ATOM 221 C LEU A 16 7.664 -4.356 0.962 1.00 0.00 C ATOM 222 O LEU A 16 6.806 -4.999 1.564 1.00 0.00 O ATOM 223 CB LEU A 16 6.660 -2.881 -0.822 1.00 0.00 C ATOM 224 CG LEU A 16 6.031 -1.541 -1.231 1.00 0.00 C ATOM 225 CD1 LEU A 16 5.343 -1.682 -2.587 1.00 0.00 C ATOM 226 CD2 LEU A 16 4.995 -1.028 -0.230 1.00 0.00 C ATOM 0 H LEU A 16 8.743 -1.659 -0.418 1.00 0.00 H new ATOM 0 HA LEU A 16 6.707 -2.495 1.315 1.00 0.00 H new ATOM 0 HB2 LEU A 16 7.384 -3.168 -1.585 1.00 0.00 H new ATOM 0 HB3 LEU A 16 5.879 -3.641 -0.821 1.00 0.00 H new ATOM 0 HG LEU A 16 6.850 -0.823 -1.269 1.00 0.00 H new ATOM 0 HD11 LEU A 16 4.899 -0.728 -2.871 1.00 0.00 H new ATOM 0 HD12 LEU A 16 6.076 -1.979 -3.338 1.00 0.00 H new ATOM 0 HD13 LEU A 16 4.563 -2.440 -2.522 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.590 -0.078 -0.580 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.188 -1.754 -0.137 1.00 0.00 H new ATOM 0 HD23 LEU A 16 5.468 -0.885 0.742 1.00 0.00 H new ATOM 238 N GLU A 17 8.876 -4.872 0.728 1.00 0.00 N ATOM 239 CA GLU A 17 9.251 -6.238 1.142 1.00 0.00 C ATOM 240 C GLU A 17 9.163 -6.476 2.663 1.00 0.00 C ATOM 241 O GLU A 17 8.959 -7.613 3.094 1.00 0.00 O ATOM 242 CB GLU A 17 10.653 -6.621 0.644 1.00 0.00 C ATOM 243 CG GLU A 17 10.774 -6.609 -0.885 1.00 0.00 C ATOM 244 CD GLU A 17 11.852 -7.596 -1.363 1.00 0.00 C ATOM 245 OE1 GLU A 17 13.043 -7.218 -1.464 1.00 0.00 O1- ATOM 246 OE2 GLU A 17 11.494 -8.767 -1.646 1.00 0.00 O ATOM 0 H GLU A 17 9.621 -4.364 0.251 1.00 0.00 H new ATOM 0 HA GLU A 17 8.509 -6.882 0.671 1.00 0.00 H new ATOM 0 HB2 GLU A 17 11.383 -5.930 1.065 1.00 0.00 H new ATOM 0 HB3 GLU A 17 10.904 -7.615 1.014 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.814 -6.870 -1.331 1.00 0.00 H new ATOM 0 HG3 GLU A 17 11.021 -5.603 -1.225 1.00 0.00 H new ATOM 253 N ASN A 18 9.241 -5.422 3.488 1.00 0.00 N ATOM 254 CA ASN A 18 9.102 -5.520 4.949 1.00 0.00 C ATOM 255 C ASN A 18 7.696 -5.976 5.397 1.00 0.00 C ATOM 256 O ASN A 18 7.547 -6.521 6.494 1.00 0.00 O ATOM 257 CB ASN A 18 9.466 -4.170 5.590 1.00 0.00 C ATOM 258 CG ASN A 18 10.931 -3.809 5.408 1.00 0.00 C ATOM 259 OD1 ASN A 18 11.809 -4.303 6.103 1.00 0.00 O ATOM 260 ND2 ASN A 18 11.243 -2.953 4.465 1.00 0.00 N ATOM 0 H ASN A 18 9.403 -4.471 3.158 1.00 0.00 H new ATOM 0 HA ASN A 18 9.791 -6.292 5.290 1.00 0.00 H new ATOM 0 HB2 ASN A 18 8.846 -3.387 5.154 1.00 0.00 H new ATOM 0 HB3 ASN A 18 9.234 -4.204 6.655 1.00 0.00 H new ATOM 0 HD21 ASN A 18 12.218 -2.698 4.310 1.00 0.00 H new ATOM 0 HD22 ASN A 18 10.510 -2.542 3.886 1.00 0.00 H new ATOM 267 N TYR A 19 6.673 -5.798 4.554 1.00 0.00 N ATOM 268 CA TYR A 19 5.300 -6.252 4.811 1.00 0.00 C ATOM 269 C TYR A 19 5.086 -7.741 4.484 1.00 0.00 C ATOM 270 O TYR A 19 4.109 -8.342 4.936 1.00 0.00 O ATOM 271 CB TYR A 19 4.329 -5.404 3.983 1.00 0.00 C ATOM 272 CG TYR A 19 4.210 -3.955 4.417 1.00 0.00 C ATOM 273 CD1 TYR A 19 5.154 -2.999 3.993 1.00 0.00 C ATOM 274 CD2 TYR A 19 3.144 -3.567 5.249 1.00 0.00 C ATOM 275 CE1 TYR A 19 5.036 -1.657 4.400 1.00 0.00 C ATOM 276 CE2 TYR A 19 3.026 -2.229 5.666 1.00 0.00 C ATOM 277 CZ TYR A 19 3.967 -1.268 5.235 1.00 0.00 C ATOM 278 OH TYR A 19 3.841 0.026 5.626 1.00 0.00 O ATOM 0 H TYR A 19 6.777 -5.325 3.656 1.00 0.00 H new ATOM 0 HA TYR A 19 5.114 -6.132 5.878 1.00 0.00 H new ATOM 0 HB2 TYR A 19 4.646 -5.430 2.940 1.00 0.00 H new ATOM 0 HB3 TYR A 19 3.341 -5.863 4.027 1.00 0.00 H new ATOM 0 HD1 TYR A 19 5.971 -3.297 3.353 1.00 0.00 H new ATOM 0 HD2 TYR A 19 2.415 -4.298 5.568 1.00 0.00 H new ATOM 0 HE1 TYR A 19 5.762 -0.927 4.074 1.00 0.00 H new ATOM 0 HE2 TYR A 19 2.215 -1.936 6.316 1.00 0.00 H new ATOM 0 HH TYR A 19 3.050 0.120 6.197 1.00 0.00 H new ATOM 288 N CYS A 20 5.974 -8.346 3.686 1.00 0.00 N ATOM 289 CA CYS A 20 5.748 -9.668 3.096 1.00 0.00 C ATOM 290 C CYS A 20 6.045 -10.841 4.042 1.00 0.00 C ATOM 291 O CYS A 20 5.549 -11.940 3.807 1.00 0.00 O ATOM 292 CB CYS A 20 6.543 -9.784 1.790 1.00 0.00 C ATOM 293 SG CYS A 20 6.287 -8.452 0.581 1.00 0.00 S ATOM 0 H CYS A 20 6.870 -7.931 3.432 1.00 0.00 H new ATOM 0 HA CYS A 20 4.680 -9.746 2.890 1.00 0.00 H new ATOM 0 HB2 CYS A 20 7.604 -9.825 2.036 1.00 0.00 H new ATOM 0 HB3 CYS A 20 6.289 -10.732 1.316 1.00 0.00 H new ATOM 298 N ASN A 21 6.820 -10.633 5.111 1.00 0.00 N ATOM 299 CA ASN A 21 7.182 -11.673 6.079 1.00 0.00 C ATOM 300 C ASN A 21 5.985 -12.071 6.968 1.00 0.00 C ATOM 301 O ASN A 21 5.639 -11.367 7.928 1.00 0.00 O ATOM 302 CB ASN A 21 8.408 -11.189 6.879 1.00 0.00 C ATOM 303 CG ASN A 21 8.953 -12.226 7.855 1.00 0.00 C ATOM 304 OD1 ASN A 21 8.541 -13.377 7.900 1.00 0.00 O ATOM 305 ND2 ASN A 21 9.915 -11.851 8.668 1.00 0.00 N ATOM 0 H ASN A 21 7.220 -9.721 5.332 1.00 0.00 H new ATOM 0 HA ASN A 21 7.455 -12.591 5.558 1.00 0.00 H new ATOM 0 HB2 ASN A 21 9.198 -10.909 6.182 1.00 0.00 H new ATOM 0 HB3 ASN A 21 8.138 -10.290 7.432 1.00 0.00 H new ATOM 0 HD21 ASN A 21 10.312 -12.518 9.330 1.00 0.00 H new ATOM 0 HD22 ASN A 21 10.264 -10.893 8.637 1.00 0.00 H new ATOM 313 N PHE B 1 4.646 2.145 -8.018 1.00 0.00 N ATOM 314 CA PHE B 1 3.565 1.868 -8.970 1.00 0.00 C ATOM 315 C PHE B 1 2.934 3.139 -9.564 1.00 0.00 C ATOM 316 O PHE B 1 2.371 3.097 -10.662 1.00 0.00 O ATOM 317 CB PHE B 1 2.486 1.028 -8.269 1.00 0.00 C ATOM 318 CG PHE B 1 2.862 -0.431 -8.107 1.00 0.00 C ATOM 319 CD1 PHE B 1 3.661 -0.847 -7.025 1.00 0.00 C ATOM 320 CD2 PHE B 1 2.429 -1.373 -9.058 1.00 0.00 C ATOM 321 CE1 PHE B 1 4.022 -2.199 -6.896 1.00 0.00 C ATOM 322 CE2 PHE B 1 2.792 -2.726 -8.929 1.00 0.00 C ATOM 323 CZ PHE B 1 3.588 -3.141 -7.846 1.00 0.00 C ATOM 0 H1 PHE B 1 5.062 1.248 -7.694 1.00 0.00 H new ATOM 0 H2 PHE B 1 5.379 2.718 -8.482 1.00 0.00 H new ATOM 0 H3 PHE B 1 4.265 2.665 -7.202 1.00 0.00 H new ATOM 0 HA PHE B 1 4.002 1.323 -9.807 1.00 0.00 H new ATOM 0 HB2 PHE B 1 2.287 1.455 -7.286 1.00 0.00 H new ATOM 0 HB3 PHE B 1 1.559 1.094 -8.838 1.00 0.00 H new ATOM 0 HD1 PHE B 1 3.997 -0.127 -6.294 1.00 0.00 H new ATOM 0 HD2 PHE B 1 1.816 -1.057 -9.889 1.00 0.00 H new ATOM 0 HE1 PHE B 1 4.635 -2.516 -6.065 1.00 0.00 H new ATOM 0 HE2 PHE B 1 2.459 -3.446 -9.662 1.00 0.00 H new ATOM 0 HZ PHE B 1 3.865 -4.180 -7.744 1.00 0.00 H new ATOM 333 N VAL B 2 3.017 4.265 -8.850 1.00 0.00 N ATOM 334 CA VAL B 2 2.418 5.558 -9.222 1.00 0.00 C ATOM 335 C VAL B 2 3.202 6.723 -8.596 1.00 0.00 C ATOM 336 O VAL B 2 3.801 6.578 -7.529 1.00 0.00 O ATOM 337 CB VAL B 2 0.917 5.563 -8.850 1.00 0.00 C ATOM 338 CG1 VAL B 2 0.659 5.493 -7.341 1.00 0.00 C ATOM 339 CG2 VAL B 2 0.168 6.763 -9.441 1.00 0.00 C ATOM 0 H VAL B 2 3.521 4.307 -7.964 1.00 0.00 H new ATOM 0 HA VAL B 2 2.483 5.698 -10.301 1.00 0.00 H new ATOM 0 HB VAL B 2 0.526 4.649 -9.297 1.00 0.00 H new ATOM 0 HG11 VAL B 2 -0.415 5.501 -7.155 1.00 0.00 H new ATOM 0 HG12 VAL B 2 1.090 4.576 -6.940 1.00 0.00 H new ATOM 0 HG13 VAL B 2 1.118 6.353 -6.853 1.00 0.00 H new ATOM 0 HG21 VAL B 2 -0.881 6.717 -9.149 1.00 0.00 H new ATOM 0 HG22 VAL B 2 0.609 7.687 -9.067 1.00 0.00 H new ATOM 0 HG23 VAL B 2 0.243 6.739 -10.528 1.00 0.00 H new ATOM 349 N ASN B 3 3.204 7.890 -9.248 1.00 0.00 N ATOM 350 CA ASN B 3 4.027 9.056 -8.884 1.00 0.00 C ATOM 351 C ASN B 3 3.398 9.926 -7.766 1.00 0.00 C ATOM 352 O ASN B 3 3.401 11.158 -7.844 1.00 0.00 O ATOM 353 CB ASN B 3 4.380 9.842 -10.168 1.00 0.00 C ATOM 354 CG ASN B 3 5.251 9.084 -11.162 1.00 0.00 C ATOM 355 OD1 ASN B 3 5.805 8.024 -10.898 1.00 0.00 O ATOM 356 ND2 ASN B 3 5.414 9.616 -12.353 1.00 0.00 N ATOM 0 H ASN B 3 2.619 8.058 -10.066 1.00 0.00 H new ATOM 0 HA ASN B 3 4.956 8.705 -8.435 1.00 0.00 H new ATOM 0 HB2 ASN B 3 3.455 10.133 -10.665 1.00 0.00 H new ATOM 0 HB3 ASN B 3 4.892 10.762 -9.885 1.00 0.00 H new ATOM 0 HD21 ASN B 3 5.997 9.146 -13.046 1.00 0.00 H new ATOM 0 HD22 ASN B 3 4.958 10.498 -12.584 1.00 0.00 H new ATOM 363 N GLN B 4 2.836 9.293 -6.731 1.00 0.00 N ATOM 364 CA GLN B 4 2.247 9.949 -5.554 1.00 0.00 C ATOM 365 C GLN B 4 2.407 9.106 -4.277 1.00 0.00 C ATOM 366 O GLN B 4 2.667 7.902 -4.342 1.00 0.00 O ATOM 367 CB GLN B 4 0.762 10.286 -5.809 1.00 0.00 C ATOM 368 CG GLN B 4 -0.166 9.062 -5.950 1.00 0.00 C ATOM 369 CD GLN B 4 -1.645 9.432 -6.083 1.00 0.00 C ATOM 370 OE1 GLN B 4 -2.030 10.570 -6.330 1.00 0.00 O ATOM 371 NE2 GLN B 4 -2.548 8.486 -5.930 1.00 0.00 N ATOM 0 H GLN B 4 2.776 8.276 -6.686 1.00 0.00 H new ATOM 0 HA GLN B 4 2.794 10.878 -5.392 1.00 0.00 H new ATOM 0 HB2 GLN B 4 0.399 10.906 -4.989 1.00 0.00 H new ATOM 0 HB3 GLN B 4 0.691 10.884 -6.717 1.00 0.00 H new ATOM 0 HG2 GLN B 4 0.136 8.485 -6.824 1.00 0.00 H new ATOM 0 HG3 GLN B 4 -0.037 8.416 -5.081 1.00 0.00 H new ATOM 0 HE21 GLN B 4 -2.256 7.531 -5.724 1.00 0.00 H new ATOM 0 HE22 GLN B 4 -3.540 8.709 -6.018 1.00 0.00 H new ATOM 380 N HIS B 5 2.195 9.727 -3.113 1.00 0.00 N ATOM 381 CA HIS B 5 2.093 9.044 -1.815 1.00 0.00 C ATOM 382 C HIS B 5 1.008 7.959 -1.862 1.00 0.00 C ATOM 383 O HIS B 5 -0.112 8.205 -2.311 1.00 0.00 O ATOM 384 CB HIS B 5 1.818 10.077 -0.714 1.00 0.00 C ATOM 385 CG HIS B 5 2.952 11.058 -0.547 1.00 0.00 C ATOM 386 ND1 HIS B 5 3.224 12.132 -1.401 1.00 0.00 N ATOM 387 CD2 HIS B 5 3.939 10.981 0.392 1.00 0.00 C ATOM 388 CE1 HIS B 5 4.371 12.673 -0.955 1.00 0.00 C ATOM 389 NE2 HIS B 5 4.812 12.013 0.130 1.00 0.00 N ATOM 0 H HIS B 5 2.087 10.739 -3.043 1.00 0.00 H new ATOM 0 HA HIS B 5 3.036 8.546 -1.589 1.00 0.00 H new ATOM 0 HB2 HIS B 5 0.903 10.621 -0.950 1.00 0.00 H new ATOM 0 HB3 HIS B 5 1.647 9.560 0.230 1.00 0.00 H new ATOM 0 HD2 HIS B 5 4.020 10.253 1.186 1.00 0.00 H new ATOM 0 HE1 HIS B 5 4.868 13.519 -1.405 1.00 0.00 H new ATOM 0 HE2 HIS B 5 5.650 12.238 0.667 1.00 0.00 H new ATOM 397 N LEU B 6 1.355 6.743 -1.432 1.00 0.00 N ATOM 398 CA LEU B 6 0.725 5.502 -1.912 1.00 0.00 C ATOM 399 C LEU B 6 -0.647 5.149 -1.282 1.00 0.00 C ATOM 400 O LEU B 6 -1.129 4.028 -1.429 1.00 0.00 O ATOM 401 CB LEU B 6 1.779 4.372 -1.820 1.00 0.00 C ATOM 402 CG LEU B 6 1.718 3.319 -2.944 1.00 0.00 C ATOM 403 CD1 LEU B 6 2.092 3.894 -4.311 1.00 0.00 C ATOM 404 CD2 LEU B 6 2.698 2.182 -2.654 1.00 0.00 C ATOM 0 H LEU B 6 2.085 6.587 -0.737 1.00 0.00 H new ATOM 0 HA LEU B 6 0.431 5.652 -2.951 1.00 0.00 H new ATOM 0 HB2 LEU B 6 2.771 4.823 -1.821 1.00 0.00 H new ATOM 0 HB3 LEU B 6 1.660 3.864 -0.863 1.00 0.00 H new ATOM 0 HG LEU B 6 0.687 2.967 -2.972 1.00 0.00 H new ATOM 0 HD11 LEU B 6 2.032 3.109 -5.065 1.00 0.00 H new ATOM 0 HD12 LEU B 6 1.402 4.698 -4.569 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.109 4.286 -4.275 1.00 0.00 H new ATOM 0 HD21 LEU B 6 2.646 1.444 -3.455 1.00 0.00 H new ATOM 0 HD22 LEU B 6 3.711 2.581 -2.593 1.00 0.00 H new ATOM 0 HD23 LEU B 6 2.437 1.709 -1.707 1.00 0.00 H new ATOM 416 N CYS B 7 -1.293 6.088 -0.587 1.00 0.00 N ATOM 417 CA CYS B 7 -2.666 5.933 -0.093 1.00 0.00 C ATOM 418 C CYS B 7 -3.711 6.122 -1.217 1.00 0.00 C ATOM 419 O CYS B 7 -3.391 6.570 -2.322 1.00 0.00 O ATOM 420 CB CYS B 7 -2.893 6.851 1.122 1.00 0.00 C ATOM 421 SG CYS B 7 -2.347 6.118 2.692 1.00 0.00 S ATOM 0 H CYS B 7 -0.875 6.987 -0.348 1.00 0.00 H new ATOM 0 HA CYS B 7 -2.806 4.907 0.248 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -2.362 7.789 0.963 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -3.953 7.093 1.192 1.00 0.00 H new ATOM 426 N GLY B 8 -4.965 5.738 -0.951 1.00 0.00 N ATOM 427 CA GLY B 8 -6.000 5.562 -1.985 1.00 0.00 C ATOM 428 C GLY B 8 -5.954 4.170 -2.633 1.00 0.00 C ATOM 429 O GLY B 8 -6.083 4.037 -3.849 1.00 0.00 O ATOM 0 H GLY B 8 -5.296 5.539 -0.007 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -6.983 5.720 -1.541 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -5.872 6.322 -2.756 1.00 0.00 H new ATOM 433 N SER B 9 -5.718 3.136 -1.813 1.00 0.00 N ATOM 434 CA SER B 9 -5.594 1.708 -2.172 1.00 0.00 C ATOM 435 C SER B 9 -4.414 1.313 -3.077 1.00 0.00 C ATOM 436 O SER B 9 -4.207 0.117 -3.298 1.00 0.00 O ATOM 437 CB SER B 9 -6.923 1.141 -2.700 1.00 0.00 C ATOM 438 OG SER B 9 -7.972 1.363 -1.766 1.00 0.00 O ATOM 0 H SER B 9 -5.600 3.281 -0.810 1.00 0.00 H new ATOM 0 HA SER B 9 -5.344 1.237 -1.221 1.00 0.00 H new ATOM 0 HB2 SER B 9 -7.172 1.611 -3.652 1.00 0.00 H new ATOM 0 HB3 SER B 9 -6.818 0.073 -2.889 1.00 0.00 H new ATOM 0 HG SER B 9 -8.809 0.997 -2.121 1.00 0.00 H new ATOM 444 N HIS B 10 -3.575 2.251 -3.538 1.00 0.00 N ATOM 445 CA HIS B 10 -2.369 1.927 -4.318 1.00 0.00 C ATOM 446 C HIS B 10 -1.375 1.064 -3.527 1.00 0.00 C ATOM 447 O HIS B 10 -0.787 0.150 -4.098 1.00 0.00 O ATOM 448 CB HIS B 10 -1.699 3.210 -4.837 1.00 0.00 C ATOM 449 CG HIS B 10 -2.489 3.922 -5.907 1.00 0.00 C ATOM 450 ND1 HIS B 10 -3.017 5.214 -5.814 1.00 0.00 N ATOM 451 CD2 HIS B 10 -2.782 3.415 -7.141 1.00 0.00 C ATOM 452 CE1 HIS B 10 -3.633 5.445 -6.987 1.00 0.00 C ATOM 453 NE2 HIS B 10 -3.502 4.385 -7.803 1.00 0.00 N ATOM 0 H HIS B 10 -3.710 3.250 -3.383 1.00 0.00 H new ATOM 0 HA HIS B 10 -2.688 1.331 -5.173 1.00 0.00 H new ATOM 0 HB2 HIS B 10 -1.543 3.891 -4.000 1.00 0.00 H new ATOM 0 HB3 HIS B 10 -0.714 2.960 -5.232 1.00 0.00 H new ATOM 0 HD2 HIS B 10 -2.504 2.444 -7.523 1.00 0.00 H new ATOM 0 HE1 HIS B 10 -4.159 6.354 -7.238 1.00 0.00 H new ATOM 0 HE2 HIS B 10 -3.872 4.311 -8.751 1.00 0.00 H new ATOM 461 N LEU B 11 -1.241 1.280 -2.213 1.00 0.00 N ATOM 462 CA LEU B 11 -0.415 0.461 -1.317 1.00 0.00 C ATOM 463 C LEU B 11 -0.935 -0.983 -1.211 1.00 0.00 C ATOM 464 O LEU B 11 -0.141 -1.920 -1.184 1.00 0.00 O ATOM 465 CB LEU B 11 -0.355 1.164 0.056 1.00 0.00 C ATOM 466 CG LEU B 11 0.433 0.431 1.161 1.00 0.00 C ATOM 467 CD1 LEU B 11 1.901 0.210 0.796 1.00 0.00 C ATOM 468 CD2 LEU B 11 0.397 1.260 2.447 1.00 0.00 C ATOM 0 H LEU B 11 -1.714 2.045 -1.732 1.00 0.00 H new ATOM 0 HA LEU B 11 0.592 0.374 -1.724 1.00 0.00 H new ATOM 0 HB2 LEU B 11 0.087 2.151 -0.083 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.375 1.318 0.407 1.00 0.00 H new ATOM 0 HG LEU B 11 -0.042 -0.542 1.289 1.00 0.00 H new ATOM 0 HD11 LEU B 11 2.404 -0.310 1.611 1.00 0.00 H new ATOM 0 HD12 LEU B 11 1.964 -0.391 -0.111 1.00 0.00 H new ATOM 0 HD13 LEU B 11 2.383 1.173 0.627 1.00 0.00 H new ATOM 0 HD21 LEU B 11 0.954 0.743 3.229 1.00 0.00 H new ATOM 0 HD22 LEU B 11 0.849 2.235 2.264 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -0.637 1.393 2.765 1.00 0.00 H new ATOM 480 N VAL B 12 -2.257 -1.179 -1.209 1.00 0.00 N ATOM 481 CA VAL B 12 -2.880 -2.513 -1.168 1.00 0.00 C ATOM 482 C VAL B 12 -2.643 -3.250 -2.490 1.00 0.00 C ATOM 483 O VAL B 12 -2.164 -4.384 -2.487 1.00 0.00 O ATOM 484 CB VAL B 12 -4.386 -2.425 -0.843 1.00 0.00 C ATOM 485 CG1 VAL B 12 -5.003 -3.817 -0.683 1.00 0.00 C ATOM 486 CG2 VAL B 12 -4.642 -1.652 0.460 1.00 0.00 C ATOM 0 H VAL B 12 -2.932 -0.415 -1.236 1.00 0.00 H new ATOM 0 HA VAL B 12 -2.410 -3.081 -0.365 1.00 0.00 H new ATOM 0 HB VAL B 12 -4.845 -1.902 -1.682 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -6.064 -3.720 -0.455 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -4.881 -4.378 -1.610 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -4.504 -4.345 0.129 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -5.714 -1.612 0.655 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -4.142 -2.157 1.287 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -4.252 -0.639 0.364 1.00 0.00 H new ATOM 496 N GLU B 13 -2.889 -2.587 -3.624 1.00 0.00 N ATOM 497 CA GLU B 13 -2.629 -3.140 -4.961 1.00 0.00 C ATOM 498 C GLU B 13 -1.136 -3.447 -5.186 1.00 0.00 C ATOM 499 O GLU B 13 -0.800 -4.471 -5.783 1.00 0.00 O ATOM 500 CB GLU B 13 -3.125 -2.159 -6.037 1.00 0.00 C ATOM 501 CG GLU B 13 -4.654 -2.021 -6.099 1.00 0.00 C ATOM 502 CD GLU B 13 -5.327 -3.298 -6.643 1.00 0.00 C ATOM 503 OE1 GLU B 13 -5.393 -3.470 -7.884 1.00 0.00 O1- ATOM 504 OE2 GLU B 13 -5.803 -4.132 -5.837 1.00 0.00 O ATOM 0 H GLU B 13 -3.277 -1.644 -3.642 1.00 0.00 H new ATOM 0 HA GLU B 13 -3.172 -4.082 -5.035 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -2.689 -1.178 -5.848 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -2.760 -2.488 -7.010 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -5.039 -1.804 -5.103 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -4.916 -1.174 -6.733 1.00 0.00 H new ATOM 511 N ALA B 14 -0.238 -2.605 -4.663 1.00 0.00 N ATOM 512 CA ALA B 14 1.203 -2.828 -4.693 1.00 0.00 C ATOM 513 C ALA B 14 1.604 -4.059 -3.864 1.00 0.00 C ATOM 514 O ALA B 14 2.258 -4.962 -4.382 1.00 0.00 O ATOM 515 CB ALA B 14 1.912 -1.558 -4.206 1.00 0.00 C ATOM 0 H ALA B 14 -0.502 -1.735 -4.200 1.00 0.00 H new ATOM 0 HA ALA B 14 1.512 -3.038 -5.717 1.00 0.00 H new ATOM 0 HB1 ALA B 14 2.991 -1.714 -4.224 1.00 0.00 H new ATOM 0 HB2 ALA B 14 1.655 -0.724 -4.859 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.595 -1.332 -3.188 1.00 0.00 H new ATOM 521 N LEU B 15 1.174 -4.151 -2.601 1.00 0.00 N ATOM 522 CA LEU B 15 1.503 -5.278 -1.720 1.00 0.00 C ATOM 523 C LEU B 15 0.943 -6.617 -2.230 1.00 0.00 C ATOM 524 O LEU B 15 1.630 -7.636 -2.137 1.00 0.00 O ATOM 525 CB LEU B 15 1.013 -4.971 -0.293 1.00 0.00 C ATOM 526 CG LEU B 15 1.857 -3.917 0.454 1.00 0.00 C ATOM 527 CD1 LEU B 15 1.200 -3.567 1.789 1.00 0.00 C ATOM 528 CD2 LEU B 15 3.269 -4.429 0.732 1.00 0.00 C ATOM 0 H LEU B 15 0.586 -3.444 -2.159 1.00 0.00 H new ATOM 0 HA LEU B 15 2.587 -5.394 -1.714 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -0.019 -4.625 -0.342 1.00 0.00 H new ATOM 0 HB3 LEU B 15 1.012 -5.895 0.285 1.00 0.00 H new ATOM 0 HG LEU B 15 1.915 -3.035 -0.184 1.00 0.00 H new ATOM 0 HD11 LEU B 15 1.804 -2.822 2.308 1.00 0.00 H new ATOM 0 HD12 LEU B 15 0.203 -3.164 1.609 1.00 0.00 H new ATOM 0 HD13 LEU B 15 1.124 -4.464 2.403 1.00 0.00 H new ATOM 0 HD21 LEU B 15 3.837 -3.662 1.259 1.00 0.00 H new ATOM 0 HD22 LEU B 15 3.216 -5.328 1.346 1.00 0.00 H new ATOM 0 HD23 LEU B 15 3.763 -4.663 -0.211 1.00 0.00 H new ATOM 540 N TYR B 16 -0.237 -6.623 -2.854 1.00 0.00 N ATOM 541 CA TYR B 16 -0.809 -7.813 -3.500 1.00 0.00 C ATOM 542 C TYR B 16 0.038 -8.352 -4.673 1.00 0.00 C ATOM 543 O TYR B 16 -0.082 -9.530 -5.016 1.00 0.00 O ATOM 544 CB TYR B 16 -2.242 -7.498 -3.964 1.00 0.00 C ATOM 545 CG TYR B 16 -3.316 -7.391 -2.886 1.00 0.00 C ATOM 546 CD1 TYR B 16 -3.056 -7.694 -1.531 1.00 0.00 C ATOM 547 CD2 TYR B 16 -4.623 -7.026 -3.272 1.00 0.00 C ATOM 548 CE1 TYR B 16 -4.090 -7.656 -0.582 1.00 0.00 C ATOM 549 CE2 TYR B 16 -5.662 -6.988 -2.322 1.00 0.00 C ATOM 550 CZ TYR B 16 -5.401 -7.305 -0.972 1.00 0.00 C ATOM 551 OH TYR B 16 -6.412 -7.272 -0.060 1.00 0.00 O ATOM 0 H TYR B 16 -0.830 -5.796 -2.927 1.00 0.00 H new ATOM 0 HA TYR B 16 -0.817 -8.609 -2.756 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -2.220 -6.557 -4.514 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -2.547 -8.272 -4.669 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -2.055 -7.957 -1.223 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -4.828 -6.774 -4.302 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -3.882 -7.896 0.450 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -6.661 -6.715 -2.628 1.00 0.00 H new ATOM 0 HH TYR B 16 -7.245 -7.009 -0.504 1.00 0.00 H new ATOM 561 N LEU B 17 0.918 -7.532 -5.264 1.00 0.00 N ATOM 562 CA LEU B 17 1.833 -7.915 -6.350 1.00 0.00 C ATOM 563 C LEU B 17 3.284 -8.124 -5.872 1.00 0.00 C ATOM 564 O LEU B 17 3.973 -9.014 -6.374 1.00 0.00 O ATOM 565 CB LEU B 17 1.750 -6.849 -7.460 1.00 0.00 C ATOM 566 CG LEU B 17 0.379 -6.763 -8.164 1.00 0.00 C ATOM 567 CD1 LEU B 17 0.363 -5.569 -9.118 1.00 0.00 C ATOM 568 CD2 LEU B 17 0.060 -8.021 -8.978 1.00 0.00 C ATOM 0 H LEU B 17 1.016 -6.554 -4.992 1.00 0.00 H new ATOM 0 HA LEU B 17 1.519 -8.883 -6.739 1.00 0.00 H new ATOM 0 HB2 LEU B 17 1.985 -5.876 -7.030 1.00 0.00 H new ATOM 0 HB3 LEU B 17 2.515 -7.060 -8.207 1.00 0.00 H new ATOM 0 HG LEU B 17 -0.371 -6.656 -7.380 1.00 0.00 H new ATOM 0 HD11 LEU B 17 -0.606 -5.512 -9.613 1.00 0.00 H new ATOM 0 HD12 LEU B 17 0.538 -4.652 -8.556 1.00 0.00 H new ATOM 0 HD13 LEU B 17 1.146 -5.691 -9.867 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -0.915 -7.910 -9.453 1.00 0.00 H new ATOM 0 HD22 LEU B 17 0.823 -8.162 -9.744 1.00 0.00 H new ATOM 0 HD23 LEU B 17 0.045 -8.888 -8.317 1.00 0.00 H new ATOM 580 N VAL B 18 3.746 -7.338 -4.894 1.00 0.00 N ATOM 581 CA VAL B 18 5.114 -7.392 -4.335 1.00 0.00 C ATOM 582 C VAL B 18 5.279 -8.548 -3.349 1.00 0.00 C ATOM 583 O VAL B 18 6.299 -9.239 -3.380 1.00 0.00 O ATOM 584 CB VAL B 18 5.478 -6.041 -3.683 1.00 0.00 C ATOM 585 CG1 VAL B 18 6.827 -6.037 -2.954 1.00 0.00 C ATOM 586 CG2 VAL B 18 5.557 -4.964 -4.768 1.00 0.00 C ATOM 0 H VAL B 18 3.167 -6.624 -4.452 1.00 0.00 H new ATOM 0 HA VAL B 18 5.806 -7.577 -5.156 1.00 0.00 H new ATOM 0 HB VAL B 18 4.697 -5.851 -2.947 1.00 0.00 H new ATOM 0 HG11 VAL B 18 7.006 -5.051 -2.525 1.00 0.00 H new ATOM 0 HG12 VAL B 18 6.813 -6.782 -2.158 1.00 0.00 H new ATOM 0 HG13 VAL B 18 7.623 -6.275 -3.660 1.00 0.00 H new ATOM 0 HG21 VAL B 18 5.814 -4.007 -4.313 1.00 0.00 H new ATOM 0 HG22 VAL B 18 6.321 -5.236 -5.496 1.00 0.00 H new ATOM 0 HG23 VAL B 18 4.592 -4.880 -5.269 1.00 0.00 H new ATOM 596 N CYS B 19 4.277 -8.796 -2.504 1.00 0.00 N ATOM 597 CA CYS B 19 4.270 -9.934 -1.581 1.00 0.00 C ATOM 598 C CYS B 19 3.665 -11.191 -2.216 1.00 0.00 C ATOM 599 O CYS B 19 4.254 -12.267 -2.109 1.00 0.00 O ATOM 600 CB CYS B 19 3.571 -9.549 -0.273 1.00 0.00 C ATOM 601 SG CYS B 19 4.277 -8.105 0.566 1.00 0.00 S ATOM 0 H CYS B 19 3.444 -8.211 -2.440 1.00 0.00 H new ATOM 0 HA CYS B 19 5.304 -10.188 -1.348 1.00 0.00 H new ATOM 0 HB2 CYS B 19 2.520 -9.352 -0.483 1.00 0.00 H new ATOM 0 HB3 CYS B 19 3.607 -10.401 0.407 1.00 0.00 H new ATOM 606 N GLY B 20 2.533 -11.063 -2.918 1.00 0.00 N ATOM 607 CA GLY B 20 1.904 -12.168 -3.653 1.00 0.00 C ATOM 608 C GLY B 20 1.661 -13.400 -2.772 1.00 0.00 C ATOM 609 O GLY B 20 0.884 -13.346 -1.819 1.00 0.00 O ATOM 0 H GLY B 20 2.023 -10.183 -2.993 1.00 0.00 H new ATOM 0 HA2 GLY B 20 0.954 -11.830 -4.068 1.00 0.00 H new ATOM 0 HA3 GLY B 20 2.538 -12.447 -4.495 1.00 0.00 H new