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=-0.00134 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= 0.71 K(o=0.71,f=-3.9!) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 TYR OH : rot -144:sc= 0.198 USER MOD Single : A 21 ASN : amide:sc= -0.0734 K(o=-0.073,f=-1.5) USER MOD Single : B 1 PHE N :NH3+ -154:sc= 0.279 (180deg=-0.0414) USER MOD Single : B 3 ASN : amide:sc= -0.0155 K(o=-0.015,f=-1.9) USER MOD Single : B 4 GLN : amide:sc= 0.822 K(o=0.82,f=0) USER MOD Single : B 5 HIS : no HD1:sc= 0.0368 K(o=0.037,f=-0.95) USER MOD Single : B 9 SER OG : rot 180:sc= 0.019 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 3.470 4.276 2.652 1.00 0.00 N ATOM 78 CA CYS A 6 4.085 4.859 1.447 1.00 0.00 C ATOM 79 C CYS A 6 3.259 6.023 0.849 1.00 0.00 C ATOM 80 O CYS A 6 2.693 5.941 -0.246 1.00 0.00 O ATOM 81 CB CYS A 6 4.356 3.728 0.444 1.00 0.00 C ATOM 82 SG CYS A 6 5.512 2.466 1.041 1.00 0.00 S ATOM 0 HA CYS A 6 5.033 5.324 1.718 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.411 3.248 0.191 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.751 4.160 -0.476 1.00 0.00 H new ATOM 87 N CYS A 7 3.171 7.113 1.613 1.00 0.00 N ATOM 88 CA CYS A 7 2.490 8.365 1.267 1.00 0.00 C ATOM 89 C CYS A 7 3.329 9.600 1.648 1.00 0.00 C ATOM 90 O CYS A 7 3.375 10.578 0.900 1.00 0.00 O ATOM 91 CB CYS A 7 1.133 8.378 1.980 1.00 0.00 C ATOM 92 SG CYS A 7 0.053 9.756 1.522 1.00 0.00 S ATOM 0 H CYS A 7 3.595 7.150 2.540 1.00 0.00 H new ATOM 0 HA CYS A 7 2.349 8.415 0.187 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.616 7.442 1.766 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.303 8.409 3.056 1.00 0.00 H new ATOM 97 N THR A 8 4.056 9.539 2.771 1.00 0.00 N ATOM 98 CA THR A 8 5.008 10.577 3.214 1.00 0.00 C ATOM 99 C THR A 8 6.250 10.642 2.309 1.00 0.00 C ATOM 100 O THR A 8 6.848 11.705 2.137 1.00 0.00 O ATOM 101 CB THR A 8 5.445 10.310 4.669 1.00 0.00 C ATOM 102 OG1 THR A 8 4.343 9.882 5.450 1.00 0.00 O ATOM 103 CG2 THR A 8 6.021 11.550 5.352 1.00 0.00 C ATOM 0 H THR A 8 4.000 8.750 3.415 1.00 0.00 H new ATOM 0 HA THR A 8 4.495 11.537 3.151 1.00 0.00 H new ATOM 0 HB THR A 8 6.216 9.542 4.607 1.00 0.00 H new ATOM 0 HG1 THR A 8 4.639 9.716 6.369 1.00 0.00 H new ATOM 0 HG21 THR A 8 6.311 11.301 6.373 1.00 0.00 H new ATOM 0 HG22 THR A 8 6.895 11.896 4.801 1.00 0.00 H new ATOM 0 HG23 THR A 8 5.268 12.338 5.370 1.00 0.00 H new ATOM 111 N SER A 9 6.621 9.508 1.701 1.00 0.00 N ATOM 112 CA SER A 9 7.702 9.366 0.715 1.00 0.00 C ATOM 113 C SER A 9 7.399 8.230 -0.279 1.00 0.00 C ATOM 114 O SER A 9 6.450 7.462 -0.092 1.00 0.00 O ATOM 115 CB SER A 9 9.033 9.124 1.440 1.00 0.00 C ATOM 116 OG SER A 9 10.121 9.314 0.548 1.00 0.00 O ATOM 0 H SER A 9 6.154 8.622 1.892 1.00 0.00 H new ATOM 0 HA SER A 9 7.777 10.289 0.140 1.00 0.00 H new ATOM 0 HB2 SER A 9 9.124 9.806 2.286 1.00 0.00 H new ATOM 0 HB3 SER A 9 9.057 8.112 1.843 1.00 0.00 H new ATOM 0 HG SER A 9 10.964 9.158 1.023 1.00 0.00 H new ATOM 122 N ILE A 10 8.199 8.132 -1.344 1.00 0.00 N ATOM 123 CA ILE A 10 8.091 7.116 -2.405 1.00 0.00 C ATOM 124 C ILE A 10 8.934 5.888 -2.022 1.00 0.00 C ATOM 125 O ILE A 10 10.103 6.021 -1.649 1.00 0.00 O ATOM 126 CB ILE A 10 8.490 7.713 -3.777 1.00 0.00 C ATOM 127 CG1 ILE A 10 7.636 8.968 -4.079 1.00 0.00 C ATOM 128 CG2 ILE A 10 8.328 6.668 -4.892 1.00 0.00 C ATOM 129 CD1 ILE A 10 7.893 9.641 -5.431 1.00 0.00 C ATOM 0 H ILE A 10 8.970 8.781 -1.501 1.00 0.00 H new ATOM 0 HA ILE A 10 7.056 6.790 -2.503 1.00 0.00 H new ATOM 0 HB ILE A 10 9.539 8.005 -3.737 1.00 0.00 H new ATOM 0 HG12 ILE A 10 6.584 8.689 -4.028 1.00 0.00 H new ATOM 0 HG13 ILE A 10 7.810 9.701 -3.291 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.614 7.108 -5.847 1.00 0.00 H new ATOM 0 HG22 ILE A 10 8.967 5.810 -4.682 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.288 6.344 -4.938 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.241 10.508 -5.536 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.933 9.961 -5.486 1.00 0.00 H new ATOM 0 HD13 ILE A 10 7.688 8.933 -6.234 1.00 0.00 H new ATOM 141 N CYS A 11 8.345 4.693 -2.102 1.00 0.00 N ATOM 142 CA CYS A 11 8.936 3.452 -1.590 1.00 0.00 C ATOM 143 C CYS A 11 9.654 2.619 -2.669 1.00 0.00 C ATOM 144 O CYS A 11 9.133 2.401 -3.764 1.00 0.00 O ATOM 145 CB CYS A 11 7.842 2.638 -0.889 1.00 0.00 C ATOM 146 SG CYS A 11 7.338 3.305 0.722 1.00 0.00 S ATOM 0 H CYS A 11 7.430 4.557 -2.531 1.00 0.00 H new ATOM 0 HA CYS A 11 9.717 3.723 -0.879 1.00 0.00 H new ATOM 0 HB2 CYS A 11 6.968 2.589 -1.539 1.00 0.00 H new ATOM 0 HB3 CYS A 11 8.196 1.616 -0.752 1.00 0.00 H new ATOM 151 N SER A 12 10.831 2.091 -2.321 1.00 0.00 N ATOM 152 CA SER A 12 11.527 1.039 -3.075 1.00 0.00 C ATOM 153 C SER A 12 10.863 -0.329 -2.865 1.00 0.00 C ATOM 154 O SER A 12 10.184 -0.555 -1.859 1.00 0.00 O ATOM 155 CB SER A 12 13.003 1.004 -2.661 1.00 0.00 C ATOM 156 OG SER A 12 13.718 0.063 -3.445 1.00 0.00 O ATOM 0 H SER A 12 11.340 2.388 -1.489 1.00 0.00 H new ATOM 0 HA SER A 12 11.462 1.268 -4.139 1.00 0.00 H new ATOM 0 HB2 SER A 12 13.443 1.994 -2.780 1.00 0.00 H new ATOM 0 HB3 SER A 12 13.084 0.743 -1.606 1.00 0.00 H new ATOM 0 HG SER A 12 14.658 0.055 -3.169 1.00 0.00 H new ATOM 162 N LEU A 13 11.078 -1.276 -3.782 1.00 0.00 N ATOM 163 CA LEU A 13 10.461 -2.608 -3.738 1.00 0.00 C ATOM 164 C LEU A 13 10.856 -3.388 -2.471 1.00 0.00 C ATOM 165 O LEU A 13 10.018 -4.078 -1.894 1.00 0.00 O ATOM 166 CB LEU A 13 10.825 -3.416 -5.000 1.00 0.00 C ATOM 167 CG LEU A 13 10.383 -2.872 -6.376 1.00 0.00 C ATOM 168 CD1 LEU A 13 8.953 -2.337 -6.383 1.00 0.00 C ATOM 169 CD2 LEU A 13 11.311 -1.787 -6.928 1.00 0.00 C ATOM 0 H LEU A 13 11.692 -1.140 -4.585 1.00 0.00 H new ATOM 0 HA LEU A 13 9.381 -2.462 -3.708 1.00 0.00 H new ATOM 0 HB2 LEU A 13 11.909 -3.528 -5.021 1.00 0.00 H new ATOM 0 HB3 LEU A 13 10.403 -4.415 -4.887 1.00 0.00 H new ATOM 0 HG LEU A 13 10.438 -3.745 -7.026 1.00 0.00 H new ATOM 0 HD11 LEU A 13 8.707 -1.970 -7.379 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.264 -3.136 -6.110 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.866 -1.522 -5.665 1.00 0.00 H new ATOM 0 HD21 LEU A 13 10.941 -1.450 -7.896 1.00 0.00 H new ATOM 0 HD22 LEU A 13 11.338 -0.945 -6.237 1.00 0.00 H new ATOM 0 HD23 LEU A 13 12.316 -2.193 -7.044 1.00 0.00 H new ATOM 181 N TYR A 14 12.088 -3.214 -1.982 1.00 0.00 N ATOM 182 CA TYR A 14 12.550 -3.784 -0.708 1.00 0.00 C ATOM 183 C TYR A 14 11.705 -3.307 0.490 1.00 0.00 C ATOM 184 O TYR A 14 11.394 -4.091 1.390 1.00 0.00 O ATOM 185 CB TYR A 14 14.027 -3.407 -0.510 1.00 0.00 C ATOM 186 CG TYR A 14 14.589 -3.811 0.841 1.00 0.00 C ATOM 187 CD1 TYR A 14 15.038 -5.128 1.056 1.00 0.00 C ATOM 188 CD2 TYR A 14 14.619 -2.877 1.898 1.00 0.00 C ATOM 189 CE1 TYR A 14 15.516 -5.513 2.323 1.00 0.00 C ATOM 190 CE2 TYR A 14 15.087 -3.261 3.168 1.00 0.00 C ATOM 191 CZ TYR A 14 15.539 -4.582 3.385 1.00 0.00 C ATOM 192 OH TYR A 14 15.994 -4.965 4.610 1.00 0.00 O ATOM 0 H TYR A 14 12.802 -2.668 -2.464 1.00 0.00 H new ATOM 0 HA TYR A 14 12.437 -4.867 -0.753 1.00 0.00 H new ATOM 0 HB2 TYR A 14 14.620 -3.877 -1.295 1.00 0.00 H new ATOM 0 HB3 TYR A 14 14.136 -2.329 -0.630 1.00 0.00 H new ATOM 0 HD1 TYR A 14 15.016 -5.844 0.248 1.00 0.00 H new ATOM 0 HD2 TYR A 14 14.282 -1.865 1.732 1.00 0.00 H new ATOM 0 HE1 TYR A 14 15.866 -6.522 2.483 1.00 0.00 H new ATOM 0 HE2 TYR A 14 15.101 -2.546 3.977 1.00 0.00 H new ATOM 0 HH TYR A 14 15.945 -4.207 5.229 1.00 0.00 H new ATOM 202 N GLN A 15 11.283 -2.038 0.485 1.00 0.00 N ATOM 203 CA GLN A 15 10.415 -1.476 1.525 1.00 0.00 C ATOM 204 C GLN A 15 8.998 -2.049 1.410 1.00 0.00 C ATOM 205 O GLN A 15 8.399 -2.405 2.422 1.00 0.00 O ATOM 206 CB GLN A 15 10.374 0.059 1.441 1.00 0.00 C ATOM 207 CG GLN A 15 11.764 0.702 1.546 1.00 0.00 C ATOM 208 CD GLN A 15 11.688 2.218 1.400 1.00 0.00 C ATOM 209 OE1 GLN A 15 11.830 2.764 0.315 1.00 0.00 O ATOM 210 NE2 GLN A 15 11.435 2.954 2.461 1.00 0.00 N ATOM 0 H GLN A 15 11.535 -1.370 -0.243 1.00 0.00 H new ATOM 0 HA GLN A 15 10.830 -1.754 2.494 1.00 0.00 H new ATOM 0 HB2 GLN A 15 9.914 0.354 0.498 1.00 0.00 H new ATOM 0 HB3 GLN A 15 9.740 0.444 2.240 1.00 0.00 H new ATOM 0 HG2 GLN A 15 12.212 0.449 2.507 1.00 0.00 H new ATOM 0 HG3 GLN A 15 12.415 0.293 0.774 1.00 0.00 H new ATOM 0 HE21 GLN A 15 11.314 2.511 3.372 1.00 0.00 H new ATOM 0 HE22 GLN A 15 11.359 3.967 2.373 1.00 0.00 H new ATOM 219 N LEU A 16 8.488 -2.205 0.182 1.00 0.00 N ATOM 220 CA LEU A 16 7.177 -2.815 -0.081 1.00 0.00 C ATOM 221 C LEU A 16 7.124 -4.307 0.320 1.00 0.00 C ATOM 222 O LEU A 16 6.106 -4.764 0.836 1.00 0.00 O ATOM 223 CB LEU A 16 6.769 -2.598 -1.549 1.00 0.00 C ATOM 224 CG LEU A 16 6.626 -1.129 -1.992 1.00 0.00 C ATOM 225 CD1 LEU A 16 6.208 -1.032 -3.455 1.00 0.00 C ATOM 226 CD2 LEU A 16 5.601 -0.336 -1.181 1.00 0.00 C ATOM 0 H LEU A 16 8.976 -1.910 -0.663 1.00 0.00 H new ATOM 0 HA LEU A 16 6.448 -2.311 0.553 1.00 0.00 H new ATOM 0 HB2 LEU A 16 7.509 -3.081 -2.188 1.00 0.00 H new ATOM 0 HB3 LEU A 16 5.819 -3.105 -1.722 1.00 0.00 H new ATOM 0 HG LEU A 16 7.614 -0.699 -1.828 1.00 0.00 H new ATOM 0 HD11 LEU A 16 6.115 0.016 -3.738 1.00 0.00 H new ATOM 0 HD12 LEU A 16 6.960 -1.512 -4.081 1.00 0.00 H new ATOM 0 HD13 LEU A 16 5.249 -1.531 -3.593 1.00 0.00 H new ATOM 0 HD21 LEU A 16 5.557 0.688 -1.552 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.620 -0.800 -1.281 1.00 0.00 H new ATOM 0 HD23 LEU A 16 5.894 -0.330 -0.131 1.00 0.00 H new ATOM 238 N GLU A 17 8.222 -5.058 0.178 1.00 0.00 N ATOM 239 CA GLU A 17 8.337 -6.433 0.698 1.00 0.00 C ATOM 240 C GLU A 17 8.333 -6.498 2.238 1.00 0.00 C ATOM 241 O GLU A 17 7.794 -7.449 2.809 1.00 0.00 O ATOM 242 CB GLU A 17 9.616 -7.113 0.174 1.00 0.00 C ATOM 243 CG GLU A 17 9.538 -7.498 -1.307 1.00 0.00 C ATOM 244 CD GLU A 17 10.792 -8.286 -1.734 1.00 0.00 C ATOM 245 OE1 GLU A 17 11.796 -7.665 -2.159 1.00 0.00 O1- ATOM 246 OE2 GLU A 17 10.785 -9.539 -1.647 1.00 0.00 O ATOM 0 H GLU A 17 9.061 -4.732 -0.302 1.00 0.00 H new ATOM 0 HA GLU A 17 7.454 -6.961 0.337 1.00 0.00 H new ATOM 0 HB2 GLU A 17 10.462 -6.442 0.323 1.00 0.00 H new ATOM 0 HB3 GLU A 17 9.811 -8.008 0.765 1.00 0.00 H new ATOM 0 HG2 GLU A 17 8.647 -8.100 -1.485 1.00 0.00 H new ATOM 0 HG3 GLU A 17 9.442 -6.599 -1.917 1.00 0.00 H new ATOM 253 N ASN A 18 8.884 -5.494 2.928 1.00 0.00 N ATOM 254 CA ASN A 18 9.003 -5.478 4.393 1.00 0.00 C ATOM 255 C ASN A 18 7.638 -5.429 5.119 1.00 0.00 C ATOM 256 O ASN A 18 7.516 -5.937 6.235 1.00 0.00 O ATOM 257 CB ASN A 18 9.919 -4.306 4.790 1.00 0.00 C ATOM 258 CG ASN A 18 10.269 -4.317 6.269 1.00 0.00 C ATOM 259 OD1 ASN A 18 9.719 -3.575 7.071 1.00 0.00 O ATOM 260 ND2 ASN A 18 11.195 -5.155 6.681 1.00 0.00 N ATOM 0 H ASN A 18 9.265 -4.660 2.482 1.00 0.00 H new ATOM 0 HA ASN A 18 9.446 -6.419 4.717 1.00 0.00 H new ATOM 0 HB2 ASN A 18 10.836 -4.350 4.202 1.00 0.00 H new ATOM 0 HB3 ASN A 18 9.428 -3.365 4.543 1.00 0.00 H new ATOM 0 HD21 ASN A 18 11.453 -5.185 7.667 1.00 0.00 H new ATOM 0 HD22 ASN A 18 11.655 -5.775 6.014 1.00 0.00 H new ATOM 267 N TYR A 19 6.596 -4.898 4.469 1.00 0.00 N ATOM 268 CA TYR A 19 5.202 -4.967 4.938 1.00 0.00 C ATOM 269 C TYR A 19 4.631 -6.400 4.920 1.00 0.00 C ATOM 270 O TYR A 19 3.773 -6.735 5.738 1.00 0.00 O ATOM 271 CB TYR A 19 4.331 -4.107 4.019 1.00 0.00 C ATOM 272 CG TYR A 19 4.519 -2.610 4.143 1.00 0.00 C ATOM 273 CD1 TYR A 19 3.778 -1.878 5.091 1.00 0.00 C ATOM 274 CD2 TYR A 19 5.404 -1.943 3.281 1.00 0.00 C ATOM 275 CE1 TYR A 19 3.933 -0.482 5.177 1.00 0.00 C ATOM 276 CE2 TYR A 19 5.577 -0.550 3.373 1.00 0.00 C ATOM 277 CZ TYR A 19 4.841 0.186 4.325 1.00 0.00 C ATOM 278 OH TYR A 19 5.006 1.535 4.420 1.00 0.00 O ATOM 0 H TYR A 19 6.697 -4.398 3.586 1.00 0.00 H new ATOM 0 HA TYR A 19 5.194 -4.612 5.969 1.00 0.00 H new ATOM 0 HB2 TYR A 19 4.531 -4.395 2.987 1.00 0.00 H new ATOM 0 HB3 TYR A 19 3.285 -4.340 4.218 1.00 0.00 H new ATOM 0 HD1 TYR A 19 3.092 -2.387 5.751 1.00 0.00 H new ATOM 0 HD2 TYR A 19 5.956 -2.504 2.541 1.00 0.00 H new ATOM 0 HE1 TYR A 19 3.356 0.080 5.896 1.00 0.00 H new ATOM 0 HE2 TYR A 19 6.271 -0.046 2.717 1.00 0.00 H new ATOM 0 HH TYR A 19 5.157 1.910 3.527 1.00 0.00 H new ATOM 288 N CYS A 20 5.079 -7.234 3.975 1.00 0.00 N ATOM 289 CA CYS A 20 4.548 -8.579 3.734 1.00 0.00 C ATOM 290 C CYS A 20 5.335 -9.677 4.473 1.00 0.00 C ATOM 291 O CYS A 20 4.751 -10.660 4.936 1.00 0.00 O ATOM 292 CB CYS A 20 4.550 -8.819 2.220 1.00 0.00 C ATOM 293 SG CYS A 20 3.598 -10.264 1.685 1.00 0.00 S ATOM 0 H CYS A 20 5.839 -6.986 3.342 1.00 0.00 H new ATOM 0 HA CYS A 20 3.535 -8.634 4.132 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.151 -7.934 1.724 1.00 0.00 H new ATOM 0 HB3 CYS A 20 5.581 -8.935 1.885 1.00 0.00 H new ATOM 298 N ASN A 21 6.656 -9.511 4.607 1.00 0.00 N ATOM 299 CA ASN A 21 7.557 -10.465 5.259 1.00 0.00 C ATOM 300 C ASN A 21 7.267 -10.600 6.769 1.00 0.00 C ATOM 301 O ASN A 21 7.445 -9.653 7.547 1.00 0.00 O ATOM 302 CB ASN A 21 9.009 -10.041 4.958 1.00 0.00 C ATOM 303 CG ASN A 21 10.056 -11.019 5.477 1.00 0.00 C ATOM 304 OD1 ASN A 21 9.764 -12.068 6.036 1.00 0.00 O ATOM 305 ND2 ASN A 21 11.321 -10.707 5.305 1.00 0.00 N ATOM 0 H ASN A 21 7.140 -8.685 4.254 1.00 0.00 H new ATOM 0 HA ASN A 21 7.392 -11.464 4.856 1.00 0.00 H new ATOM 0 HB2 ASN A 21 9.130 -9.932 3.880 1.00 0.00 H new ATOM 0 HB3 ASN A 21 9.190 -9.061 5.400 1.00 0.00 H new ATOM 0 HD21 ASN A 21 12.051 -11.337 5.636 1.00 0.00 H new ATOM 0 HD22 ASN A 21 11.572 -9.835 4.840 1.00 0.00 H new ATOM 313 N PHE B 1 3.962 2.784 -8.193 1.00 0.00 N ATOM 314 CA PHE B 1 4.285 2.769 -6.764 1.00 0.00 C ATOM 315 C PHE B 1 5.791 2.870 -6.461 1.00 0.00 C ATOM 316 O PHE B 1 6.175 3.246 -5.353 1.00 0.00 O ATOM 317 CB PHE B 1 3.665 1.523 -6.114 1.00 0.00 C ATOM 318 CG PHE B 1 3.893 0.196 -6.815 1.00 0.00 C ATOM 319 CD1 PHE B 1 5.130 -0.460 -6.691 1.00 0.00 C ATOM 320 CD2 PHE B 1 2.842 -0.421 -7.523 1.00 0.00 C ATOM 321 CE1 PHE B 1 5.312 -1.731 -7.258 1.00 0.00 C ATOM 322 CE2 PHE B 1 3.023 -1.697 -8.088 1.00 0.00 C ATOM 323 CZ PHE B 1 4.260 -2.354 -7.953 1.00 0.00 C ATOM 0 H1 PHE B 1 2.997 3.149 -8.327 1.00 0.00 H new ATOM 0 H2 PHE B 1 4.637 3.396 -8.695 1.00 0.00 H new ATOM 0 H3 PHE B 1 4.023 1.818 -8.573 1.00 0.00 H new ATOM 0 HA PHE B 1 3.851 3.669 -6.329 1.00 0.00 H new ATOM 0 HB2 PHE B 1 4.053 1.441 -5.099 1.00 0.00 H new ATOM 0 HB3 PHE B 1 2.590 1.683 -6.032 1.00 0.00 H new ATOM 0 HD1 PHE B 1 5.941 0.014 -6.159 1.00 0.00 H new ATOM 0 HD2 PHE B 1 1.895 0.087 -7.632 1.00 0.00 H new ATOM 0 HE1 PHE B 1 6.264 -2.232 -7.160 1.00 0.00 H new ATOM 0 HE2 PHE B 1 2.214 -2.171 -8.624 1.00 0.00 H new ATOM 0 HZ PHE B 1 4.401 -3.335 -8.382 1.00 0.00 H new ATOM 333 N VAL B 2 6.646 2.582 -7.448 1.00 0.00 N ATOM 334 CA VAL B 2 8.112 2.756 -7.370 1.00 0.00 C ATOM 335 C VAL B 2 8.555 4.184 -7.737 1.00 0.00 C ATOM 336 O VAL B 2 9.627 4.633 -7.330 1.00 0.00 O ATOM 337 CB VAL B 2 8.812 1.673 -8.219 1.00 0.00 C ATOM 338 CG1 VAL B 2 8.563 1.827 -9.725 1.00 0.00 C ATOM 339 CG2 VAL B 2 10.324 1.620 -7.971 1.00 0.00 C ATOM 0 H VAL B 2 6.337 2.212 -8.347 1.00 0.00 H new ATOM 0 HA VAL B 2 8.421 2.622 -6.333 1.00 0.00 H new ATOM 0 HB VAL B 2 8.360 0.737 -7.890 1.00 0.00 H new ATOM 0 HG11 VAL B 2 9.083 1.034 -10.263 1.00 0.00 H new ATOM 0 HG12 VAL B 2 7.494 1.760 -9.926 1.00 0.00 H new ATOM 0 HG13 VAL B 2 8.935 2.796 -10.058 1.00 0.00 H new ATOM 0 HG21 VAL B 2 10.768 0.842 -8.592 1.00 0.00 H new ATOM 0 HG22 VAL B 2 10.768 2.583 -8.223 1.00 0.00 H new ATOM 0 HG23 VAL B 2 10.513 1.397 -6.921 1.00 0.00 H new ATOM 349 N ASN B 3 7.713 4.917 -8.477 1.00 0.00 N ATOM 350 CA ASN B 3 7.954 6.279 -8.975 1.00 0.00 C ATOM 351 C ASN B 3 6.852 7.294 -8.582 1.00 0.00 C ATOM 352 O ASN B 3 6.842 8.420 -9.084 1.00 0.00 O ATOM 353 CB ASN B 3 8.191 6.210 -10.499 1.00 0.00 C ATOM 354 CG ASN B 3 6.966 5.817 -11.321 1.00 0.00 C ATOM 355 OD1 ASN B 3 5.919 5.434 -10.816 1.00 0.00 O ATOM 356 ND2 ASN B 3 7.066 5.883 -12.629 1.00 0.00 N ATOM 0 H ASN B 3 6.800 4.559 -8.759 1.00 0.00 H new ATOM 0 HA ASN B 3 8.847 6.670 -8.487 1.00 0.00 H new ATOM 0 HB2 ASN B 3 8.544 7.183 -10.842 1.00 0.00 H new ATOM 0 HB3 ASN B 3 8.988 5.494 -10.696 1.00 0.00 H new ATOM 0 HD21 ASN B 3 6.275 5.616 -13.215 1.00 0.00 H new ATOM 0 HD22 ASN B 3 7.935 6.201 -13.059 1.00 0.00 H new ATOM 363 N GLN B 4 5.928 6.906 -7.696 1.00 0.00 N ATOM 364 CA GLN B 4 4.842 7.747 -7.176 1.00 0.00 C ATOM 365 C GLN B 4 4.469 7.379 -5.731 1.00 0.00 C ATOM 366 O GLN B 4 4.719 6.261 -5.278 1.00 0.00 O ATOM 367 CB GLN B 4 3.597 7.646 -8.084 1.00 0.00 C ATOM 368 CG GLN B 4 3.004 6.228 -8.188 1.00 0.00 C ATOM 369 CD GLN B 4 1.563 6.244 -8.690 1.00 0.00 C ATOM 370 OE1 GLN B 4 1.272 6.011 -9.857 1.00 0.00 O ATOM 371 NE2 GLN B 4 0.605 6.522 -7.831 1.00 0.00 N ATOM 0 H GLN B 4 5.915 5.963 -7.307 1.00 0.00 H new ATOM 0 HA GLN B 4 5.205 8.775 -7.174 1.00 0.00 H new ATOM 0 HB2 GLN B 4 2.830 8.322 -7.706 1.00 0.00 H new ATOM 0 HB3 GLN B 4 3.861 7.991 -9.084 1.00 0.00 H new ATOM 0 HG2 GLN B 4 3.616 5.628 -8.862 1.00 0.00 H new ATOM 0 HG3 GLN B 4 3.042 5.747 -7.211 1.00 0.00 H new ATOM 0 HE21 GLN B 4 0.835 6.718 -6.857 1.00 0.00 H new ATOM 0 HE22 GLN B 4 -0.367 6.542 -8.140 1.00 0.00 H new ATOM 380 N HIS B 5 3.804 8.297 -5.029 1.00 0.00 N ATOM 381 CA HIS B 5 3.119 8.032 -3.756 1.00 0.00 C ATOM 382 C HIS B 5 1.835 7.212 -3.987 1.00 0.00 C ATOM 383 O HIS B 5 1.262 7.243 -5.081 1.00 0.00 O ATOM 384 CB HIS B 5 2.819 9.367 -3.055 1.00 0.00 C ATOM 385 CG HIS B 5 4.013 10.292 -2.981 1.00 0.00 C ATOM 386 ND1 HIS B 5 4.409 11.176 -3.991 1.00 0.00 N ATOM 387 CD2 HIS B 5 4.922 10.351 -1.967 1.00 0.00 C ATOM 388 CE1 HIS B 5 5.543 11.749 -3.554 1.00 0.00 C ATOM 389 NE2 HIS B 5 5.861 11.291 -2.332 1.00 0.00 N ATOM 0 H HIS B 5 3.723 9.267 -5.333 1.00 0.00 H new ATOM 0 HA HIS B 5 3.766 7.437 -3.111 1.00 0.00 H new ATOM 0 HB2 HIS B 5 2.011 9.872 -3.584 1.00 0.00 H new ATOM 0 HB3 HIS B 5 2.462 9.166 -2.045 1.00 0.00 H new ATOM 0 HD2 HIS B 5 4.909 9.773 -1.055 1.00 0.00 H new ATOM 0 HE1 HIS B 5 6.118 12.476 -4.108 1.00 0.00 H new ATOM 0 HE2 HIS B 5 6.660 11.588 -1.771 1.00 0.00 H new ATOM 397 N LEU B 6 1.383 6.470 -2.970 1.00 0.00 N ATOM 398 CA LEU B 6 0.227 5.565 -3.063 1.00 0.00 C ATOM 399 C LEU B 6 -0.978 6.147 -2.301 1.00 0.00 C ATOM 400 O LEU B 6 -1.991 6.520 -2.895 1.00 0.00 O ATOM 401 CB LEU B 6 0.622 4.156 -2.565 1.00 0.00 C ATOM 402 CG LEU B 6 1.666 3.406 -3.424 1.00 0.00 C ATOM 403 CD1 LEU B 6 3.104 3.878 -3.190 1.00 0.00 C ATOM 404 CD2 LEU B 6 1.629 1.925 -3.059 1.00 0.00 C ATOM 0 H LEU B 6 1.814 6.480 -2.046 1.00 0.00 H new ATOM 0 HA LEU B 6 -0.079 5.468 -4.105 1.00 0.00 H new ATOM 0 HB2 LEU B 6 1.011 4.246 -1.551 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -0.279 3.546 -2.508 1.00 0.00 H new ATOM 0 HG LEU B 6 1.403 3.601 -4.464 1.00 0.00 H new ATOM 0 HD11 LEU B 6 3.782 3.308 -3.826 1.00 0.00 H new ATOM 0 HD12 LEU B 6 3.183 4.938 -3.433 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.372 3.724 -2.145 1.00 0.00 H new ATOM 0 HD21 LEU B 6 2.361 1.384 -3.658 1.00 0.00 H new ATOM 0 HD22 LEU B 6 1.865 1.805 -2.002 1.00 0.00 H new ATOM 0 HD23 LEU B 6 0.634 1.527 -3.256 1.00 0.00 H new ATOM 416 N CYS B 7 -0.806 6.319 -0.989 1.00 0.00 N ATOM 417 CA CYS B 7 -1.764 6.937 -0.058 1.00 0.00 C ATOM 418 C CYS B 7 -3.107 6.171 0.051 1.00 0.00 C ATOM 419 O CYS B 7 -3.105 4.966 0.313 1.00 0.00 O ATOM 420 CB CYS B 7 -1.901 8.437 -0.385 1.00 0.00 C ATOM 421 SG CYS B 7 -0.375 9.416 -0.438 1.00 0.00 S ATOM 0 H CYS B 7 0.047 6.017 -0.519 1.00 0.00 H new ATOM 0 HA CYS B 7 -1.366 6.860 0.954 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -2.395 8.528 -1.352 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -2.564 8.885 0.355 1.00 0.00 H new ATOM 426 N GLY B 8 -4.254 6.853 -0.093 1.00 0.00 N ATOM 427 CA GLY B 8 -5.604 6.281 0.054 1.00 0.00 C ATOM 428 C GLY B 8 -6.059 5.360 -1.092 1.00 0.00 C ATOM 429 O GLY B 8 -7.110 4.724 -0.992 1.00 0.00 O ATOM 0 H GLY B 8 -4.269 7.847 -0.322 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -5.642 5.718 0.987 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -6.319 7.099 0.146 1.00 0.00 H new ATOM 433 N SER B 9 -5.265 5.267 -2.162 1.00 0.00 N ATOM 434 CA SER B 9 -5.377 4.281 -3.246 1.00 0.00 C ATOM 435 C SER B 9 -4.040 3.543 -3.417 1.00 0.00 C ATOM 436 O SER B 9 -3.088 3.813 -2.684 1.00 0.00 O ATOM 437 CB SER B 9 -5.818 4.987 -4.534 1.00 0.00 C ATOM 438 OG SER B 9 -6.263 4.034 -5.489 1.00 0.00 O ATOM 0 H SER B 9 -4.486 5.909 -2.305 1.00 0.00 H new ATOM 0 HA SER B 9 -6.132 3.534 -3.001 1.00 0.00 H new ATOM 0 HB2 SER B 9 -6.619 5.693 -4.314 1.00 0.00 H new ATOM 0 HB3 SER B 9 -4.988 5.563 -4.944 1.00 0.00 H new ATOM 0 HG SER B 9 -6.544 4.496 -6.306 1.00 0.00 H new ATOM 444 N HIS B 10 -3.959 2.596 -4.358 1.00 0.00 N ATOM 445 CA HIS B 10 -2.774 1.794 -4.736 1.00 0.00 C ATOM 446 C HIS B 10 -2.167 0.872 -3.661 1.00 0.00 C ATOM 447 O HIS B 10 -1.669 -0.194 -4.012 1.00 0.00 O ATOM 448 CB HIS B 10 -1.687 2.722 -5.319 1.00 0.00 C ATOM 449 CG HIS B 10 -2.128 3.494 -6.541 1.00 0.00 C ATOM 450 ND1 HIS B 10 -2.504 4.841 -6.565 1.00 0.00 N ATOM 451 CD2 HIS B 10 -2.240 2.983 -7.801 1.00 0.00 C ATOM 452 CE1 HIS B 10 -2.844 5.107 -7.837 1.00 0.00 C ATOM 453 NE2 HIS B 10 -2.690 4.011 -8.601 1.00 0.00 N ATOM 0 H HIS B 10 -4.773 2.347 -4.919 1.00 0.00 H new ATOM 0 HA HIS B 10 -3.157 1.092 -5.477 1.00 0.00 H new ATOM 0 HB2 HIS B 10 -1.375 3.428 -4.549 1.00 0.00 H new ATOM 0 HB3 HIS B 10 -0.813 2.124 -5.576 1.00 0.00 H new ATOM 0 HD2 HIS B 10 -2.019 1.972 -8.111 1.00 0.00 H new ATOM 0 HE1 HIS B 10 -3.192 6.065 -8.195 1.00 0.00 H new ATOM 0 HE2 HIS B 10 -2.875 3.951 -9.602 1.00 0.00 H new ATOM 461 N LEU B 11 -2.186 1.247 -2.380 1.00 0.00 N ATOM 462 CA LEU B 11 -1.351 0.681 -1.315 1.00 0.00 C ATOM 463 C LEU B 11 -1.552 -0.827 -1.117 1.00 0.00 C ATOM 464 O LEU B 11 -0.596 -1.593 -1.224 1.00 0.00 O ATOM 465 CB LEU B 11 -1.602 1.507 -0.037 1.00 0.00 C ATOM 466 CG LEU B 11 -0.682 1.167 1.148 1.00 0.00 C ATOM 467 CD1 LEU B 11 0.789 1.484 0.867 1.00 0.00 C ATOM 468 CD2 LEU B 11 -1.111 1.968 2.376 1.00 0.00 C ATOM 0 H LEU B 11 -2.807 1.982 -2.042 1.00 0.00 H new ATOM 0 HA LEU B 11 -0.301 0.756 -1.597 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -1.485 2.564 -0.277 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -2.637 1.363 0.273 1.00 0.00 H new ATOM 0 HG LEU B 11 -0.774 0.094 1.317 1.00 0.00 H new ATOM 0 HD11 LEU B 11 1.390 1.224 1.738 1.00 0.00 H new ATOM 0 HD12 LEU B 11 1.128 0.907 0.007 1.00 0.00 H new ATOM 0 HD13 LEU B 11 0.898 2.548 0.656 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -0.458 1.726 3.215 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -1.041 3.034 2.158 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -2.140 1.717 2.633 1.00 0.00 H new ATOM 480 N VAL B 12 -2.791 -1.269 -0.887 1.00 0.00 N ATOM 481 CA VAL B 12 -3.098 -2.690 -0.637 1.00 0.00 C ATOM 482 C VAL B 12 -2.778 -3.553 -1.866 1.00 0.00 C ATOM 483 O VAL B 12 -2.211 -4.636 -1.734 1.00 0.00 O ATOM 484 CB VAL B 12 -4.566 -2.860 -0.190 1.00 0.00 C ATOM 485 CG1 VAL B 12 -4.920 -4.323 0.102 1.00 0.00 C ATOM 486 CG2 VAL B 12 -4.857 -2.054 1.086 1.00 0.00 C ATOM 0 H VAL B 12 -3.609 -0.660 -0.868 1.00 0.00 H new ATOM 0 HA VAL B 12 -2.460 -3.038 0.175 1.00 0.00 H new ATOM 0 HB VAL B 12 -5.170 -2.496 -1.022 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -5.963 -4.390 0.413 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -4.770 -4.920 -0.798 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -4.279 -4.700 0.899 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -5.898 -2.194 1.375 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -4.207 -2.399 1.890 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -4.672 -0.996 0.898 1.00 0.00 H new ATOM 496 N GLU B 13 -3.072 -3.053 -3.070 1.00 0.00 N ATOM 497 CA GLU B 13 -2.803 -3.764 -4.327 1.00 0.00 C ATOM 498 C GLU B 13 -1.296 -3.897 -4.593 1.00 0.00 C ATOM 499 O GLU B 13 -0.805 -4.999 -4.843 1.00 0.00 O ATOM 500 CB GLU B 13 -3.470 -3.041 -5.512 1.00 0.00 C ATOM 501 CG GLU B 13 -4.990 -2.900 -5.364 1.00 0.00 C ATOM 502 CD GLU B 13 -5.611 -2.273 -6.626 1.00 0.00 C ATOM 503 OE1 GLU B 13 -5.648 -1.022 -6.732 1.00 0.00 O1- ATOM 504 OE2 GLU B 13 -6.074 -3.024 -7.519 1.00 0.00 O ATOM 0 H GLU B 13 -3.505 -2.139 -3.202 1.00 0.00 H new ATOM 0 HA GLU B 13 -3.224 -4.764 -4.227 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -3.029 -2.050 -5.617 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -3.251 -3.586 -6.430 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -5.434 -3.879 -5.184 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -5.219 -2.282 -4.496 1.00 0.00 H new ATOM 511 N ALA B 14 -0.550 -2.793 -4.492 1.00 0.00 N ATOM 512 CA ALA B 14 0.890 -2.748 -4.729 1.00 0.00 C ATOM 513 C ALA B 14 1.657 -3.682 -3.783 1.00 0.00 C ATOM 514 O ALA B 14 2.544 -4.416 -4.218 1.00 0.00 O ATOM 515 CB ALA B 14 1.362 -1.302 -4.556 1.00 0.00 C ATOM 0 H ALA B 14 -0.943 -1.887 -4.237 1.00 0.00 H new ATOM 0 HA ALA B 14 1.092 -3.095 -5.742 1.00 0.00 H new ATOM 0 HB1 ALA B 14 2.437 -1.247 -4.729 1.00 0.00 H new ATOM 0 HB2 ALA B 14 0.846 -0.663 -5.272 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.140 -0.965 -3.543 1.00 0.00 H new ATOM 521 N LEU B 15 1.291 -3.708 -2.499 1.00 0.00 N ATOM 522 CA LEU B 15 1.980 -4.524 -1.499 1.00 0.00 C ATOM 523 C LEU B 15 1.802 -6.029 -1.765 1.00 0.00 C ATOM 524 O LEU B 15 2.770 -6.785 -1.654 1.00 0.00 O ATOM 525 CB LEU B 15 1.488 -4.107 -0.099 1.00 0.00 C ATOM 526 CG LEU B 15 1.943 -2.689 0.311 1.00 0.00 C ATOM 527 CD1 LEU B 15 1.225 -2.239 1.578 1.00 0.00 C ATOM 528 CD2 LEU B 15 3.433 -2.640 0.611 1.00 0.00 C ATOM 0 H LEU B 15 0.512 -3.166 -2.126 1.00 0.00 H new ATOM 0 HA LEU B 15 3.054 -4.346 -1.561 1.00 0.00 H new ATOM 0 HB2 LEU B 15 0.399 -4.153 -0.076 1.00 0.00 H new ATOM 0 HB3 LEU B 15 1.853 -4.825 0.636 1.00 0.00 H new ATOM 0 HG LEU B 15 1.707 -2.038 -0.531 1.00 0.00 H new ATOM 0 HD11 LEU B 15 1.560 -1.238 1.850 1.00 0.00 H new ATOM 0 HD12 LEU B 15 0.149 -2.227 1.402 1.00 0.00 H new ATOM 0 HD13 LEU B 15 1.452 -2.930 2.390 1.00 0.00 H new ATOM 0 HD21 LEU B 15 3.714 -1.626 0.896 1.00 0.00 H new ATOM 0 HD22 LEU B 15 3.662 -3.323 1.429 1.00 0.00 H new ATOM 0 HD23 LEU B 15 3.993 -2.936 -0.276 1.00 0.00 H new ATOM 540 N TYR B 16 0.617 -6.465 -2.211 1.00 0.00 N ATOM 541 CA TYR B 16 0.391 -7.849 -2.646 1.00 0.00 C ATOM 542 C TYR B 16 1.052 -8.175 -3.997 1.00 0.00 C ATOM 543 O TYR B 16 1.581 -9.274 -4.161 1.00 0.00 O ATOM 544 CB TYR B 16 -1.115 -8.142 -2.696 1.00 0.00 C ATOM 545 CG TYR B 16 -1.815 -8.193 -1.348 1.00 0.00 C ATOM 546 CD1 TYR B 16 -1.214 -8.841 -0.249 1.00 0.00 C ATOM 547 CD2 TYR B 16 -3.098 -7.629 -1.203 1.00 0.00 C ATOM 548 CE1 TYR B 16 -1.872 -8.895 0.989 1.00 0.00 C ATOM 549 CE2 TYR B 16 -3.766 -7.695 0.036 1.00 0.00 C ATOM 550 CZ TYR B 16 -3.151 -8.321 1.142 1.00 0.00 C ATOM 551 OH TYR B 16 -3.787 -8.377 2.343 1.00 0.00 O ATOM 0 H TYR B 16 -0.209 -5.871 -2.280 1.00 0.00 H new ATOM 0 HA TYR B 16 0.868 -8.496 -1.910 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -1.596 -7.379 -3.307 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -1.266 -9.096 -3.201 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -0.242 -9.298 -0.361 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -3.571 -7.144 -2.044 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -1.396 -9.379 1.829 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -4.751 -7.265 0.140 1.00 0.00 H new ATOM 0 HH TYR B 16 -4.657 -7.932 2.273 1.00 0.00 H new ATOM 561 N LEU B 17 1.083 -7.234 -4.949 1.00 0.00 N ATOM 562 CA LEU B 17 1.745 -7.416 -6.250 1.00 0.00 C ATOM 563 C LEU B 17 3.268 -7.581 -6.110 1.00 0.00 C ATOM 564 O LEU B 17 3.850 -8.471 -6.732 1.00 0.00 O ATOM 565 CB LEU B 17 1.404 -6.232 -7.177 1.00 0.00 C ATOM 566 CG LEU B 17 -0.025 -6.267 -7.756 1.00 0.00 C ATOM 567 CD1 LEU B 17 -0.358 -4.918 -8.393 1.00 0.00 C ATOM 568 CD2 LEU B 17 -0.184 -7.348 -8.830 1.00 0.00 C ATOM 0 H LEU B 17 0.647 -6.318 -4.839 1.00 0.00 H new ATOM 0 HA LEU B 17 1.370 -8.340 -6.691 1.00 0.00 H new ATOM 0 HB2 LEU B 17 1.536 -5.303 -6.623 1.00 0.00 H new ATOM 0 HB3 LEU B 17 2.117 -6.215 -8.002 1.00 0.00 H new ATOM 0 HG LEU B 17 -0.699 -6.489 -6.929 1.00 0.00 H new ATOM 0 HD11 LEU B 17 -1.368 -4.948 -8.801 1.00 0.00 H new ATOM 0 HD12 LEU B 17 -0.294 -4.134 -7.639 1.00 0.00 H new ATOM 0 HD13 LEU B 17 0.351 -4.709 -9.195 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -1.206 -7.336 -9.210 1.00 0.00 H new ATOM 0 HD22 LEU B 17 0.509 -7.153 -9.648 1.00 0.00 H new ATOM 0 HD23 LEU B 17 0.031 -8.325 -8.397 1.00 0.00 H new ATOM 580 N VAL B 18 3.915 -6.782 -5.254 1.00 0.00 N ATOM 581 CA VAL B 18 5.362 -6.877 -4.974 1.00 0.00 C ATOM 582 C VAL B 18 5.699 -8.133 -4.163 1.00 0.00 C ATOM 583 O VAL B 18 6.729 -8.765 -4.399 1.00 0.00 O ATOM 584 CB VAL B 18 5.861 -5.602 -4.269 1.00 0.00 C ATOM 585 CG1 VAL B 18 7.350 -5.665 -3.912 1.00 0.00 C ATOM 586 CG2 VAL B 18 5.683 -4.398 -5.193 1.00 0.00 C ATOM 0 H VAL B 18 3.449 -6.042 -4.728 1.00 0.00 H new ATOM 0 HA VAL B 18 5.883 -6.964 -5.927 1.00 0.00 H new ATOM 0 HB VAL B 18 5.275 -5.513 -3.354 1.00 0.00 H new ATOM 0 HG11 VAL B 18 7.645 -4.739 -3.418 1.00 0.00 H new ATOM 0 HG12 VAL B 18 7.528 -6.507 -3.243 1.00 0.00 H new ATOM 0 HG13 VAL B 18 7.937 -5.794 -4.821 1.00 0.00 H new ATOM 0 HG21 VAL B 18 6.037 -3.498 -4.690 1.00 0.00 H new ATOM 0 HG22 VAL B 18 6.257 -4.553 -6.107 1.00 0.00 H new ATOM 0 HG23 VAL B 18 4.628 -4.283 -5.442 1.00 0.00 H new ATOM 596 N CYS B 19 4.795 -8.555 -3.274 1.00 0.00 N ATOM 597 CA CYS B 19 4.884 -9.837 -2.565 1.00 0.00 C ATOM 598 C CYS B 19 4.489 -11.062 -3.436 1.00 0.00 C ATOM 599 O CYS B 19 4.514 -12.200 -2.964 1.00 0.00 O ATOM 600 CB CYS B 19 4.077 -9.734 -1.264 1.00 0.00 C ATOM 601 SG CYS B 19 4.584 -10.901 0.025 1.00 0.00 S ATOM 0 H CYS B 19 3.970 -8.010 -3.023 1.00 0.00 H new ATOM 0 HA CYS B 19 5.929 -10.026 -2.322 1.00 0.00 H new ATOM 0 HB2 CYS B 19 4.166 -8.720 -0.875 1.00 0.00 H new ATOM 0 HB3 CYS B 19 3.023 -9.897 -1.490 1.00 0.00 H new ATOM 606 N GLY B 20 4.134 -10.851 -4.710 1.00 0.00 N ATOM 607 CA GLY B 20 3.758 -11.875 -5.695 1.00 0.00 C ATOM 608 C GLY B 20 2.337 -12.433 -5.526 1.00 0.00 C ATOM 609 O GLY B 20 1.580 -12.506 -6.497 1.00 0.00 O ATOM 0 H GLY B 20 4.099 -9.910 -5.103 1.00 0.00 H new ATOM 0 HA2 GLY B 20 3.851 -11.450 -6.695 1.00 0.00 H new ATOM 0 HA3 GLY B 20 4.468 -12.700 -5.632 1.00 0.00 H new