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= 0.0214 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= -0.0811 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc=-0.00604 X(o=-0.006,f=-0.13) USER MOD Single : A 18 ASN : amide:sc= 1.07 K(o=1.1,f=0) USER MOD Single : A 19 TYR OH : rot -104:sc= 0.262 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 1 PHE N :NH3+ -177:sc= 0.483 (180deg=0.479) USER MOD Single : B 3 ASN : amide:sc= -0.396 X(o=-0.4,f=-0.4) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS : no HD1:sc= 0.0405 K(o=0.041,f=-0.9) 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 3.007 2.877 4.163 1.00 0.00 N ATOM 78 CA CYS A 6 4.127 3.559 3.506 1.00 0.00 C ATOM 79 C CYS A 6 3.808 5.025 3.144 1.00 0.00 C ATOM 80 O CYS A 6 2.642 5.405 3.006 1.00 0.00 O ATOM 81 CB CYS A 6 4.588 2.733 2.286 1.00 0.00 C ATOM 82 SG CYS A 6 6.373 2.413 2.223 1.00 0.00 S ATOM 0 HA CYS A 6 4.953 3.621 4.215 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.061 1.779 2.289 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.294 3.257 1.377 1.00 0.00 H new ATOM 87 N CYS A 7 4.866 5.815 2.930 1.00 0.00 N ATOM 88 CA CYS A 7 4.877 7.264 2.679 1.00 0.00 C ATOM 89 C CYS A 7 4.401 8.157 3.855 1.00 0.00 C ATOM 90 O CYS A 7 3.621 7.737 4.711 1.00 0.00 O ATOM 91 CB CYS A 7 4.206 7.589 1.327 1.00 0.00 C ATOM 92 SG CYS A 7 2.584 8.407 1.427 1.00 0.00 S ATOM 0 H CYS A 7 5.811 5.430 2.927 1.00 0.00 H new ATOM 0 HA CYS A 7 5.928 7.544 2.605 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.879 8.226 0.752 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.090 6.661 0.767 1.00 0.00 H new ATOM 97 N THR A 8 4.845 9.416 3.947 1.00 0.00 N ATOM 98 CA THR A 8 5.918 10.076 3.170 1.00 0.00 C ATOM 99 C THR A 8 7.313 9.768 3.748 1.00 0.00 C ATOM 100 O THR A 8 7.440 9.422 4.925 1.00 0.00 O ATOM 101 CB THR A 8 5.691 11.601 3.126 1.00 0.00 C ATOM 102 OG1 THR A 8 5.418 12.111 4.417 1.00 0.00 O ATOM 103 CG2 THR A 8 4.505 11.955 2.225 1.00 0.00 C ATOM 0 H THR A 8 4.432 10.060 4.622 1.00 0.00 H new ATOM 0 HA THR A 8 5.880 9.677 2.156 1.00 0.00 H new ATOM 0 HB THR A 8 6.606 12.044 2.733 1.00 0.00 H new ATOM 0 HG1 THR A 8 5.279 13.080 4.363 1.00 0.00 H new ATOM 0 HG21 THR A 8 4.368 13.036 2.212 1.00 0.00 H new ATOM 0 HG22 THR A 8 4.699 11.602 1.212 1.00 0.00 H new ATOM 0 HG23 THR A 8 3.602 11.479 2.608 1.00 0.00 H new ATOM 111 N SER A 9 8.409 9.855 2.989 1.00 0.00 N ATOM 112 CA SER A 9 8.546 10.207 1.559 1.00 0.00 C ATOM 113 C SER A 9 8.300 9.004 0.623 1.00 0.00 C ATOM 114 O SER A 9 7.697 8.011 1.028 1.00 0.00 O ATOM 115 CB SER A 9 9.946 10.817 1.347 1.00 0.00 C ATOM 116 OG SER A 9 10.128 11.945 2.190 1.00 0.00 O ATOM 0 H SER A 9 9.323 9.661 3.398 1.00 0.00 H new ATOM 0 HA SER A 9 7.778 10.935 1.298 1.00 0.00 H new ATOM 0 HB2 SER A 9 10.711 10.070 1.559 1.00 0.00 H new ATOM 0 HB3 SER A 9 10.067 11.111 0.304 1.00 0.00 H new ATOM 0 HG SER A 9 11.022 12.321 2.046 1.00 0.00 H new ATOM 122 N ILE A 10 8.716 9.095 -0.647 1.00 0.00 N ATOM 123 CA ILE A 10 8.532 8.059 -1.683 1.00 0.00 C ATOM 124 C ILE A 10 9.082 6.693 -1.226 1.00 0.00 C ATOM 125 O ILE A 10 10.234 6.590 -0.794 1.00 0.00 O ATOM 126 CB ILE A 10 9.189 8.530 -3.008 1.00 0.00 C ATOM 127 CG1 ILE A 10 8.439 9.766 -3.555 1.00 0.00 C ATOM 128 CG2 ILE A 10 9.212 7.421 -4.075 1.00 0.00 C ATOM 129 CD1 ILE A 10 9.126 10.477 -4.727 1.00 0.00 C ATOM 0 H ILE A 10 9.207 9.918 -0.998 1.00 0.00 H new ATOM 0 HA ILE A 10 7.465 7.918 -1.853 1.00 0.00 H new ATOM 0 HB ILE A 10 10.224 8.790 -2.784 1.00 0.00 H new ATOM 0 HG12 ILE A 10 7.443 9.457 -3.871 1.00 0.00 H new ATOM 0 HG13 ILE A 10 8.308 10.481 -2.743 1.00 0.00 H new ATOM 0 HG21 ILE A 10 9.681 7.800 -4.983 1.00 0.00 H new ATOM 0 HG22 ILE A 10 9.779 6.569 -3.702 1.00 0.00 H new ATOM 0 HG23 ILE A 10 8.192 7.108 -4.297 1.00 0.00 H new ATOM 0 HD11 ILE A 10 8.523 11.330 -5.039 1.00 0.00 H new ATOM 0 HD12 ILE A 10 10.111 10.824 -4.415 1.00 0.00 H new ATOM 0 HD13 ILE A 10 9.233 9.784 -5.561 1.00 0.00 H new ATOM 141 N CYS A 11 8.264 5.642 -1.359 1.00 0.00 N ATOM 142 CA CYS A 11 8.640 4.250 -1.088 1.00 0.00 C ATOM 143 C CYS A 11 9.128 3.507 -2.351 1.00 0.00 C ATOM 144 O CYS A 11 8.858 3.913 -3.483 1.00 0.00 O ATOM 145 CB CYS A 11 7.479 3.522 -0.387 1.00 0.00 C ATOM 146 SG CYS A 11 7.229 4.038 1.336 1.00 0.00 S ATOM 0 H CYS A 11 7.296 5.739 -1.666 1.00 0.00 H new ATOM 0 HA CYS A 11 9.496 4.256 -0.414 1.00 0.00 H new ATOM 0 HB2 CYS A 11 6.560 3.698 -0.947 1.00 0.00 H new ATOM 0 HB3 CYS A 11 7.667 2.449 -0.412 1.00 0.00 H new ATOM 151 N SER A 12 9.849 2.402 -2.138 1.00 0.00 N ATOM 152 CA SER A 12 10.464 1.546 -3.167 1.00 0.00 C ATOM 153 C SER A 12 10.153 0.062 -2.910 1.00 0.00 C ATOM 154 O SER A 12 9.616 -0.293 -1.858 1.00 0.00 O ATOM 155 CB SER A 12 11.976 1.817 -3.185 1.00 0.00 C ATOM 156 OG SER A 12 12.630 1.070 -4.197 1.00 0.00 O ATOM 0 H SER A 12 10.031 2.059 -1.195 1.00 0.00 H new ATOM 0 HA SER A 12 10.046 1.784 -4.145 1.00 0.00 H new ATOM 0 HB2 SER A 12 12.153 2.880 -3.345 1.00 0.00 H new ATOM 0 HB3 SER A 12 12.402 1.566 -2.214 1.00 0.00 H new ATOM 0 HG SER A 12 13.590 1.268 -4.181 1.00 0.00 H new ATOM 162 N LEU A 13 10.517 -0.823 -3.842 1.00 0.00 N ATOM 163 CA LEU A 13 10.302 -2.276 -3.761 1.00 0.00 C ATOM 164 C LEU A 13 10.840 -2.889 -2.454 1.00 0.00 C ATOM 165 O LEU A 13 10.177 -3.737 -1.863 1.00 0.00 O ATOM 166 CB LEU A 13 10.978 -2.949 -4.971 1.00 0.00 C ATOM 167 CG LEU A 13 10.313 -2.663 -6.330 1.00 0.00 C ATOM 168 CD1 LEU A 13 11.185 -3.213 -7.458 1.00 0.00 C ATOM 169 CD2 LEU A 13 8.931 -3.310 -6.441 1.00 0.00 C ATOM 0 H LEU A 13 10.985 -0.542 -4.703 1.00 0.00 H new ATOM 0 HA LEU A 13 9.226 -2.452 -3.770 1.00 0.00 H new ATOM 0 HB2 LEU A 13 12.017 -2.622 -5.016 1.00 0.00 H new ATOM 0 HB3 LEU A 13 10.990 -4.027 -4.809 1.00 0.00 H new ATOM 0 HG LEU A 13 10.202 -1.582 -6.410 1.00 0.00 H new ATOM 0 HD11 LEU A 13 10.710 -3.008 -8.418 1.00 0.00 H new ATOM 0 HD12 LEU A 13 12.164 -2.734 -7.428 1.00 0.00 H new ATOM 0 HD13 LEU A 13 11.304 -4.289 -7.334 1.00 0.00 H new ATOM 0 HD21 LEU A 13 8.500 -3.082 -7.416 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.025 -4.390 -6.330 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.282 -2.920 -5.657 1.00 0.00 H new ATOM 181 N TYR A 14 11.985 -2.415 -1.954 1.00 0.00 N ATOM 182 CA TYR A 14 12.547 -2.845 -0.664 1.00 0.00 C ATOM 183 C TYR A 14 11.620 -2.527 0.526 1.00 0.00 C ATOM 184 O TYR A 14 11.455 -3.352 1.429 1.00 0.00 O ATOM 185 CB TYR A 14 13.920 -2.180 -0.487 1.00 0.00 C ATOM 186 CG TYR A 14 14.524 -2.375 0.893 1.00 0.00 C ATOM 187 CD1 TYR A 14 15.175 -3.581 1.221 1.00 0.00 C ATOM 188 CD2 TYR A 14 14.387 -1.363 1.862 1.00 0.00 C ATOM 189 CE1 TYR A 14 15.690 -3.773 2.518 1.00 0.00 C ATOM 190 CE2 TYR A 14 14.893 -1.556 3.161 1.00 0.00 C ATOM 191 CZ TYR A 14 15.549 -2.760 3.494 1.00 0.00 C ATOM 192 OH TYR A 14 16.024 -2.946 4.756 1.00 0.00 O ATOM 0 H TYR A 14 12.554 -1.718 -2.434 1.00 0.00 H new ATOM 0 HA TYR A 14 12.651 -3.930 -0.676 1.00 0.00 H new ATOM 0 HB2 TYR A 14 14.606 -2.581 -1.233 1.00 0.00 H new ATOM 0 HB3 TYR A 14 13.824 -1.112 -0.683 1.00 0.00 H new ATOM 0 HD1 TYR A 14 15.279 -4.358 0.478 1.00 0.00 H new ATOM 0 HD2 TYR A 14 13.893 -0.437 1.608 1.00 0.00 H new ATOM 0 HE1 TYR A 14 16.193 -4.695 2.767 1.00 0.00 H new ATOM 0 HE2 TYR A 14 14.779 -0.781 3.904 1.00 0.00 H new ATOM 0 HH TYR A 14 15.842 -2.148 5.295 1.00 0.00 H new ATOM 202 N GLN A 15 10.967 -1.359 0.520 1.00 0.00 N ATOM 203 CA GLN A 15 10.002 -0.974 1.560 1.00 0.00 C ATOM 204 C GLN A 15 8.733 -1.825 1.469 1.00 0.00 C ATOM 205 O GLN A 15 8.194 -2.235 2.495 1.00 0.00 O ATOM 206 CB GLN A 15 9.630 0.513 1.438 1.00 0.00 C ATOM 207 CG GLN A 15 10.822 1.463 1.619 1.00 0.00 C ATOM 208 CD GLN A 15 11.319 1.510 3.063 1.00 0.00 C ATOM 209 OE1 GLN A 15 12.316 0.902 3.430 1.00 0.00 O ATOM 210 NE2 GLN A 15 10.645 2.221 3.944 1.00 0.00 N ATOM 0 H GLN A 15 11.092 -0.653 -0.206 1.00 0.00 H new ATOM 0 HA GLN A 15 10.476 -1.144 2.527 1.00 0.00 H new ATOM 0 HB2 GLN A 15 9.183 0.688 0.459 1.00 0.00 H new ATOM 0 HB3 GLN A 15 8.870 0.751 2.183 1.00 0.00 H new ATOM 0 HG2 GLN A 15 11.637 1.146 0.968 1.00 0.00 H new ATOM 0 HG3 GLN A 15 10.534 2.466 1.304 1.00 0.00 H new ATOM 0 HE21 GLN A 15 9.812 2.734 3.655 1.00 0.00 H new ATOM 0 HE22 GLN A 15 10.956 2.259 4.915 1.00 0.00 H new ATOM 219 N LEU A 16 8.290 -2.144 0.249 1.00 0.00 N ATOM 220 CA LEU A 16 7.162 -3.054 0.020 1.00 0.00 C ATOM 221 C LEU A 16 7.468 -4.485 0.502 1.00 0.00 C ATOM 222 O LEU A 16 6.649 -5.086 1.192 1.00 0.00 O ATOM 223 CB LEU A 16 6.745 -3.045 -1.458 1.00 0.00 C ATOM 224 CG LEU A 16 6.282 -1.692 -2.012 1.00 0.00 C ATOM 225 CD1 LEU A 16 5.836 -1.845 -3.464 1.00 0.00 C ATOM 226 CD2 LEU A 16 5.136 -1.057 -1.225 1.00 0.00 C ATOM 0 H LEU A 16 8.703 -1.779 -0.609 1.00 0.00 H new ATOM 0 HA LEU A 16 6.324 -2.689 0.614 1.00 0.00 H new ATOM 0 HB2 LEU A 16 7.588 -3.392 -2.056 1.00 0.00 H new ATOM 0 HB3 LEU A 16 5.939 -3.767 -1.593 1.00 0.00 H new ATOM 0 HG LEU A 16 7.144 -1.031 -1.925 1.00 0.00 H new ATOM 0 HD11 LEU A 16 5.509 -0.879 -3.848 1.00 0.00 H new ATOM 0 HD12 LEU A 16 6.669 -2.211 -4.064 1.00 0.00 H new ATOM 0 HD13 LEU A 16 5.011 -2.555 -3.518 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.867 -0.104 -1.680 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.273 -1.722 -1.239 1.00 0.00 H new ATOM 0 HD23 LEU A 16 5.450 -0.892 -0.194 1.00 0.00 H new ATOM 238 N GLU A 17 8.663 -5.014 0.228 1.00 0.00 N ATOM 239 CA GLU A 17 9.096 -6.336 0.713 1.00 0.00 C ATOM 240 C GLU A 17 9.190 -6.420 2.250 1.00 0.00 C ATOM 241 O GLU A 17 9.012 -7.499 2.816 1.00 0.00 O ATOM 242 CB GLU A 17 10.446 -6.720 0.082 1.00 0.00 C ATOM 243 CG GLU A 17 10.309 -7.141 -1.387 1.00 0.00 C ATOM 244 CD GLU A 17 11.671 -7.581 -1.958 1.00 0.00 C ATOM 245 OE1 GLU A 17 12.443 -6.722 -2.452 1.00 0.00 O ATOM 246 OE2 GLU A 17 11.984 -8.797 -1.923 1.00 0.00 O1- ATOM 0 H GLU A 17 9.365 -4.538 -0.339 1.00 0.00 H new ATOM 0 HA GLU A 17 8.327 -7.044 0.406 1.00 0.00 H new ATOM 0 HB2 GLU A 17 11.130 -5.874 0.152 1.00 0.00 H new ATOM 0 HB3 GLU A 17 10.890 -7.537 0.651 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.593 -7.959 -1.471 1.00 0.00 H new ATOM 0 HG3 GLU A 17 9.915 -6.311 -1.973 1.00 0.00 H new ATOM 253 N ASN A 18 9.389 -5.299 2.954 1.00 0.00 N ATOM 254 CA ASN A 18 9.367 -5.262 4.423 1.00 0.00 C ATOM 255 C ASN A 18 7.965 -5.518 5.032 1.00 0.00 C ATOM 256 O ASN A 18 7.868 -5.769 6.235 1.00 0.00 O ATOM 257 CB ASN A 18 10.013 -3.955 4.926 1.00 0.00 C ATOM 258 CG ASN A 18 11.516 -4.087 5.116 1.00 0.00 C ATOM 259 OD1 ASN A 18 12.005 -4.326 6.212 1.00 0.00 O ATOM 260 ND2 ASN A 18 12.303 -3.957 4.075 1.00 0.00 N ATOM 0 H ASN A 18 9.570 -4.392 2.523 1.00 0.00 H new ATOM 0 HA ASN A 18 9.967 -6.099 4.780 1.00 0.00 H new ATOM 0 HB2 ASN A 18 9.808 -3.155 4.215 1.00 0.00 H new ATOM 0 HB3 ASN A 18 9.554 -3.666 5.872 1.00 0.00 H new ATOM 0 HD21 ASN A 18 13.312 -4.055 4.183 1.00 0.00 H new ATOM 0 HD22 ASN A 18 11.906 -3.758 3.157 1.00 0.00 H new ATOM 267 N TYR A 19 6.893 -5.532 4.227 1.00 0.00 N ATOM 268 CA TYR A 19 5.547 -5.968 4.639 1.00 0.00 C ATOM 269 C TYR A 19 5.327 -7.495 4.525 1.00 0.00 C ATOM 270 O TYR A 19 4.267 -7.988 4.917 1.00 0.00 O ATOM 271 CB TYR A 19 4.482 -5.168 3.871 1.00 0.00 C ATOM 272 CG TYR A 19 4.442 -3.694 4.233 1.00 0.00 C ATOM 273 CD1 TYR A 19 3.700 -3.262 5.350 1.00 0.00 C ATOM 274 CD2 TYR A 19 5.171 -2.758 3.478 1.00 0.00 C ATOM 275 CE1 TYR A 19 3.698 -1.901 5.714 1.00 0.00 C ATOM 276 CE2 TYR A 19 5.178 -1.397 3.838 1.00 0.00 C ATOM 277 CZ TYR A 19 4.445 -0.967 4.966 1.00 0.00 C ATOM 278 OH TYR A 19 4.467 0.339 5.344 1.00 0.00 O ATOM 0 H TYR A 19 6.936 -5.235 3.252 1.00 0.00 H new ATOM 0 HA TYR A 19 5.449 -5.755 5.703 1.00 0.00 H new ATOM 0 HB2 TYR A 19 4.670 -5.265 2.802 1.00 0.00 H new ATOM 0 HB3 TYR A 19 3.503 -5.606 4.064 1.00 0.00 H new ATOM 0 HD1 TYR A 19 3.132 -3.975 5.928 1.00 0.00 H new ATOM 0 HD2 TYR A 19 5.730 -3.086 2.614 1.00 0.00 H new ATOM 0 HE1 TYR A 19 3.123 -1.572 6.567 1.00 0.00 H new ATOM 0 HE2 TYR A 19 5.742 -0.685 3.254 1.00 0.00 H new ATOM 0 HH TYR A 19 3.891 0.862 4.748 1.00 0.00 H new ATOM 288 N CYS A 20 6.315 -8.259 4.039 1.00 0.00 N ATOM 289 CA CYS A 20 6.300 -9.724 4.021 1.00 0.00 C ATOM 290 C CYS A 20 7.658 -10.334 4.416 1.00 0.00 C ATOM 291 O CYS A 20 8.574 -10.507 3.609 1.00 0.00 O ATOM 292 CB CYS A 20 5.791 -10.247 2.676 1.00 0.00 C ATOM 293 SG CYS A 20 6.499 -9.536 1.162 1.00 0.00 S ATOM 0 H CYS A 20 7.166 -7.864 3.639 1.00 0.00 H new ATOM 0 HA CYS A 20 5.598 -10.053 4.787 1.00 0.00 H new ATOM 0 HB2 CYS A 20 5.961 -11.323 2.650 1.00 0.00 H new ATOM 0 HB3 CYS A 20 4.712 -10.093 2.644 1.00 0.00 H new ATOM 298 N ASN A 21 7.758 -10.702 5.694 1.00 0.00 N ATOM 299 CA ASN A 21 8.911 -11.379 6.291 1.00 0.00 C ATOM 300 C ASN A 21 9.012 -12.839 5.811 1.00 0.00 C ATOM 301 O ASN A 21 10.112 -13.356 5.574 1.00 0.00 O ATOM 302 CB ASN A 21 8.798 -11.269 7.823 1.00 0.00 C ATOM 303 CG ASN A 21 9.986 -11.896 8.538 1.00 0.00 C ATOM 304 OD1 ASN A 21 9.931 -13.021 9.014 1.00 0.00 O ATOM 305 ND2 ASN A 21 11.098 -11.199 8.624 1.00 0.00 N ATOM 0 H ASN A 21 7.011 -10.531 6.367 1.00 0.00 H new ATOM 0 HA ASN A 21 9.835 -10.898 5.971 1.00 0.00 H new ATOM 0 HB2 ASN A 21 8.721 -10.219 8.105 1.00 0.00 H new ATOM 0 HB3 ASN A 21 7.880 -11.756 8.153 1.00 0.00 H new ATOM 0 HD21 ASN A 21 11.915 -11.597 9.088 1.00 0.00 H new ATOM 0 HD22 ASN A 21 11.144 -10.261 8.227 1.00 0.00 H new ATOM 313 N PHE B 1 6.589 2.826 -9.761 1.00 0.00 N ATOM 314 CA PHE B 1 6.262 1.753 -8.817 1.00 0.00 C ATOM 315 C PHE B 1 7.446 1.433 -7.885 1.00 0.00 C ATOM 316 O PHE B 1 7.277 1.279 -6.675 1.00 0.00 O ATOM 317 CB PHE B 1 5.810 0.525 -9.622 1.00 0.00 C ATOM 318 CG PHE B 1 5.172 -0.577 -8.796 1.00 0.00 C ATOM 319 CD1 PHE B 1 5.973 -1.568 -8.197 1.00 0.00 C ATOM 320 CD2 PHE B 1 3.773 -0.628 -8.646 1.00 0.00 C ATOM 321 CE1 PHE B 1 5.377 -2.603 -7.454 1.00 0.00 C ATOM 322 CE2 PHE B 1 3.177 -1.665 -7.907 1.00 0.00 C ATOM 323 CZ PHE B 1 3.980 -2.654 -7.311 1.00 0.00 C ATOM 0 H1 PHE B 1 5.752 3.048 -10.337 1.00 0.00 H new ATOM 0 H2 PHE B 1 6.882 3.674 -9.235 1.00 0.00 H new ATOM 0 H3 PHE B 1 7.365 2.518 -10.381 1.00 0.00 H new ATOM 0 HA PHE B 1 5.451 2.073 -8.163 1.00 0.00 H new ATOM 0 HB2 PHE B 1 5.099 0.848 -10.382 1.00 0.00 H new ATOM 0 HB3 PHE B 1 6.673 0.114 -10.146 1.00 0.00 H new ATOM 0 HD1 PHE B 1 7.047 -1.533 -8.308 1.00 0.00 H new ATOM 0 HD2 PHE B 1 3.155 0.132 -9.100 1.00 0.00 H new ATOM 0 HE1 PHE B 1 5.994 -3.360 -6.993 1.00 0.00 H new ATOM 0 HE2 PHE B 1 2.103 -1.702 -7.797 1.00 0.00 H new ATOM 0 HZ PHE B 1 3.523 -3.452 -6.744 1.00 0.00 H new ATOM 333 N VAL B 2 8.664 1.428 -8.440 1.00 0.00 N ATOM 334 CA VAL B 2 9.937 1.515 -7.690 1.00 0.00 C ATOM 335 C VAL B 2 10.293 2.975 -7.336 1.00 0.00 C ATOM 336 O VAL B 2 11.113 3.233 -6.456 1.00 0.00 O ATOM 337 CB VAL B 2 11.050 0.796 -8.487 1.00 0.00 C ATOM 338 CG1 VAL B 2 11.444 1.534 -9.774 1.00 0.00 C ATOM 339 CG2 VAL B 2 12.311 0.540 -7.657 1.00 0.00 C ATOM 0 H VAL B 2 8.802 1.362 -9.448 1.00 0.00 H new ATOM 0 HA VAL B 2 9.828 1.006 -6.733 1.00 0.00 H new ATOM 0 HB VAL B 2 10.606 -0.162 -8.757 1.00 0.00 H new ATOM 0 HG11 VAL B 2 12.229 0.978 -10.287 1.00 0.00 H new ATOM 0 HG12 VAL B 2 10.574 1.618 -10.426 1.00 0.00 H new ATOM 0 HG13 VAL B 2 11.809 2.530 -9.525 1.00 0.00 H new ATOM 0 HG21 VAL B 2 13.055 0.033 -8.272 1.00 0.00 H new ATOM 0 HG22 VAL B 2 12.716 1.490 -7.308 1.00 0.00 H new ATOM 0 HG23 VAL B 2 12.062 -0.085 -6.800 1.00 0.00 H new ATOM 349 N ASN B 3 9.647 3.938 -8.005 1.00 0.00 N ATOM 350 CA ASN B 3 9.772 5.383 -7.806 1.00 0.00 C ATOM 351 C ASN B 3 8.393 6.072 -7.969 1.00 0.00 C ATOM 352 O ASN B 3 7.460 5.469 -8.508 1.00 0.00 O ATOM 353 CB ASN B 3 10.832 5.901 -8.801 1.00 0.00 C ATOM 354 CG ASN B 3 11.204 7.356 -8.576 1.00 0.00 C ATOM 355 OD1 ASN B 3 10.803 8.247 -9.309 1.00 0.00 O ATOM 356 ND2 ASN B 3 11.941 7.651 -7.531 1.00 0.00 N ATOM 0 H ASN B 3 8.982 3.712 -8.745 1.00 0.00 H new ATOM 0 HA ASN B 3 10.101 5.619 -6.794 1.00 0.00 H new ATOM 0 HB2 ASN B 3 11.729 5.287 -8.719 1.00 0.00 H new ATOM 0 HB3 ASN B 3 10.456 5.782 -9.817 1.00 0.00 H new ATOM 0 HD21 ASN B 3 12.178 8.623 -7.332 1.00 0.00 H new ATOM 0 HD22 ASN B 3 12.277 6.908 -6.918 1.00 0.00 H new ATOM 363 N GLN B 4 8.283 7.331 -7.523 1.00 0.00 N ATOM 364 CA GLN B 4 7.038 8.097 -7.319 1.00 0.00 C ATOM 365 C GLN B 4 6.112 7.508 -6.233 1.00 0.00 C ATOM 366 O GLN B 4 6.187 6.328 -5.879 1.00 0.00 O ATOM 367 CB GLN B 4 6.299 8.383 -8.642 1.00 0.00 C ATOM 368 CG GLN B 4 7.182 9.072 -9.694 1.00 0.00 C ATOM 369 CD GLN B 4 6.393 9.424 -10.953 1.00 0.00 C ATOM 370 OE1 GLN B 4 5.983 10.559 -11.170 1.00 0.00 O ATOM 371 NE2 GLN B 4 6.133 8.473 -11.827 1.00 0.00 N ATOM 0 H GLN B 4 9.109 7.878 -7.279 1.00 0.00 H new ATOM 0 HA GLN B 4 7.356 9.062 -6.924 1.00 0.00 H new ATOM 0 HB2 GLN B 4 5.924 7.445 -9.051 1.00 0.00 H new ATOM 0 HB3 GLN B 4 5.432 9.011 -8.438 1.00 0.00 H new ATOM 0 HG2 GLN B 4 7.613 9.979 -9.270 1.00 0.00 H new ATOM 0 HG3 GLN B 4 8.013 8.417 -9.957 1.00 0.00 H new ATOM 0 HE21 GLN B 4 6.467 7.523 -11.662 1.00 0.00 H new ATOM 0 HE22 GLN B 4 5.598 8.686 -12.669 1.00 0.00 H new ATOM 380 N HIS B 5 5.256 8.356 -5.652 1.00 0.00 N ATOM 381 CA HIS B 5 4.411 8.017 -4.499 1.00 0.00 C ATOM 382 C HIS B 5 3.403 6.900 -4.825 1.00 0.00 C ATOM 383 O HIS B 5 2.757 6.920 -5.875 1.00 0.00 O ATOM 384 CB HIS B 5 3.689 9.276 -3.989 1.00 0.00 C ATOM 385 CG HIS B 5 4.608 10.445 -3.715 1.00 0.00 C ATOM 386 ND1 HIS B 5 5.104 11.320 -4.689 1.00 0.00 N ATOM 387 CD2 HIS B 5 5.117 10.805 -2.500 1.00 0.00 C ATOM 388 CE1 HIS B 5 5.889 12.192 -4.035 1.00 0.00 C ATOM 389 NE2 HIS B 5 5.906 11.913 -2.719 1.00 0.00 N ATOM 0 H HIS B 5 5.128 9.315 -5.975 1.00 0.00 H new ATOM 0 HA HIS B 5 5.061 7.634 -3.712 1.00 0.00 H new ATOM 0 HB2 HIS B 5 2.944 9.578 -4.725 1.00 0.00 H new ATOM 0 HB3 HIS B 5 3.151 9.028 -3.074 1.00 0.00 H new ATOM 0 HD2 HIS B 5 4.937 10.317 -1.554 1.00 0.00 H new ATOM 0 HE1 HIS B 5 6.430 13.003 -4.500 1.00 0.00 H new ATOM 0 HE2 HIS B 5 6.416 12.433 -2.005 1.00 0.00 H new ATOM 397 N LEU B 6 3.261 5.939 -3.904 1.00 0.00 N ATOM 398 CA LEU B 6 2.481 4.701 -4.086 1.00 0.00 C ATOM 399 C LEU B 6 1.392 4.502 -3.008 1.00 0.00 C ATOM 400 O LEU B 6 0.837 3.415 -2.855 1.00 0.00 O ATOM 401 CB LEU B 6 3.476 3.522 -4.156 1.00 0.00 C ATOM 402 CG LEU B 6 3.075 2.413 -5.145 1.00 0.00 C ATOM 403 CD1 LEU B 6 3.192 2.885 -6.598 1.00 0.00 C ATOM 404 CD2 LEU B 6 4.020 1.227 -4.964 1.00 0.00 C ATOM 0 H LEU B 6 3.697 6.000 -2.984 1.00 0.00 H new ATOM 0 HA LEU B 6 1.918 4.764 -5.017 1.00 0.00 H new ATOM 0 HB2 LEU B 6 4.457 3.906 -4.437 1.00 0.00 H new ATOM 0 HB3 LEU B 6 3.576 3.087 -3.162 1.00 0.00 H new ATOM 0 HG LEU B 6 2.039 2.140 -4.942 1.00 0.00 H new ATOM 0 HD11 LEU B 6 2.901 2.076 -7.268 1.00 0.00 H new ATOM 0 HD12 LEU B 6 2.536 3.741 -6.756 1.00 0.00 H new ATOM 0 HD13 LEU B 6 4.222 3.174 -6.805 1.00 0.00 H new ATOM 0 HD21 LEU B 6 3.746 0.434 -5.660 1.00 0.00 H new ATOM 0 HD22 LEU B 6 5.044 1.544 -5.161 1.00 0.00 H new ATOM 0 HD23 LEU B 6 3.945 0.855 -3.942 1.00 0.00 H new ATOM 416 N CYS B 7 1.118 5.553 -2.233 1.00 0.00 N ATOM 417 CA CYS B 7 0.224 5.573 -1.074 1.00 0.00 C ATOM 418 C CYS B 7 -1.147 6.211 -1.386 1.00 0.00 C ATOM 419 O CYS B 7 -1.337 6.844 -2.428 1.00 0.00 O ATOM 420 CB CYS B 7 0.967 6.266 0.076 1.00 0.00 C ATOM 421 SG CYS B 7 1.647 7.907 -0.305 1.00 0.00 S ATOM 0 H CYS B 7 1.539 6.466 -2.408 1.00 0.00 H new ATOM 0 HA CYS B 7 -0.024 4.553 -0.781 1.00 0.00 H new ATOM 0 HB2 CYS B 7 0.284 6.362 0.920 1.00 0.00 H new ATOM 0 HB3 CYS B 7 1.784 5.620 0.399 1.00 0.00 H new ATOM 426 N GLY B 8 -2.114 6.030 -0.476 1.00 0.00 N ATOM 427 CA GLY B 8 -3.514 6.436 -0.655 1.00 0.00 C ATOM 428 C GLY B 8 -4.302 5.404 -1.469 1.00 0.00 C ATOM 429 O GLY B 8 -4.436 5.533 -2.687 1.00 0.00 O ATOM 0 H GLY B 8 -1.940 5.587 0.426 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -3.983 6.566 0.320 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -3.552 7.402 -1.158 1.00 0.00 H new ATOM 433 N SER B 9 -4.787 4.357 -0.791 1.00 0.00 N ATOM 434 CA SER B 9 -5.525 3.183 -1.316 1.00 0.00 C ATOM 435 C SER B 9 -4.787 2.284 -2.330 1.00 0.00 C ATOM 436 O SER B 9 -5.077 1.090 -2.400 1.00 0.00 O ATOM 437 CB SER B 9 -6.902 3.592 -1.860 1.00 0.00 C ATOM 438 OG SER B 9 -7.660 4.267 -0.863 1.00 0.00 O ATOM 0 H SER B 9 -4.668 4.296 0.220 1.00 0.00 H new ATOM 0 HA SER B 9 -5.631 2.547 -0.437 1.00 0.00 H new ATOM 0 HB2 SER B 9 -6.777 4.239 -2.728 1.00 0.00 H new ATOM 0 HB3 SER B 9 -7.442 2.707 -2.197 1.00 0.00 H new ATOM 0 HG SER B 9 -8.532 4.520 -1.231 1.00 0.00 H new ATOM 444 N HIS B 10 -3.804 2.797 -3.076 1.00 0.00 N ATOM 445 CA HIS B 10 -3.016 2.031 -4.056 1.00 0.00 C ATOM 446 C HIS B 10 -1.959 1.113 -3.416 1.00 0.00 C ATOM 447 O HIS B 10 -1.535 0.136 -4.034 1.00 0.00 O ATOM 448 CB HIS B 10 -2.381 3.020 -5.047 1.00 0.00 C ATOM 449 CG HIS B 10 -1.683 2.364 -6.216 1.00 0.00 C ATOM 450 ND1 HIS B 10 -0.364 2.605 -6.612 1.00 0.00 N ATOM 451 CD2 HIS B 10 -2.242 1.462 -7.076 1.00 0.00 C ATOM 452 CE1 HIS B 10 -0.155 1.828 -7.689 1.00 0.00 C ATOM 453 NE2 HIS B 10 -1.265 1.133 -7.990 1.00 0.00 N ATOM 0 H HIS B 10 -3.525 3.776 -3.017 1.00 0.00 H new ATOM 0 HA HIS B 10 -3.691 1.353 -4.578 1.00 0.00 H new ATOM 0 HB2 HIS B 10 -3.157 3.684 -5.428 1.00 0.00 H new ATOM 0 HB3 HIS B 10 -1.663 3.642 -4.512 1.00 0.00 H new ATOM 0 HD2 HIS B 10 -3.252 1.081 -7.045 1.00 0.00 H new ATOM 0 HE1 HIS B 10 0.775 1.770 -8.236 1.00 0.00 H new ATOM 0 HE2 HIS B 10 -1.367 0.475 -8.763 1.00 0.00 H new ATOM 461 N LEU B 11 -1.564 1.372 -2.162 1.00 0.00 N ATOM 462 CA LEU B 11 -0.496 0.626 -1.487 1.00 0.00 C ATOM 463 C LEU B 11 -0.828 -0.866 -1.328 1.00 0.00 C ATOM 464 O LEU B 11 0.032 -1.706 -1.579 1.00 0.00 O ATOM 465 CB LEU B 11 -0.191 1.284 -0.130 1.00 0.00 C ATOM 466 CG LEU B 11 0.934 0.591 0.665 1.00 0.00 C ATOM 467 CD1 LEU B 11 2.275 0.595 -0.070 1.00 0.00 C ATOM 468 CD2 LEU B 11 1.136 1.313 1.993 1.00 0.00 C ATOM 0 H LEU B 11 -1.977 2.106 -1.587 1.00 0.00 H new ATOM 0 HA LEU B 11 0.394 0.668 -2.114 1.00 0.00 H new ATOM 0 HB2 LEU B 11 0.084 2.325 -0.297 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.099 1.287 0.473 1.00 0.00 H new ATOM 0 HG LEU B 11 0.621 -0.444 0.805 1.00 0.00 H new ATOM 0 HD11 LEU B 11 3.026 0.093 0.540 1.00 0.00 H new ATOM 0 HD12 LEU B 11 2.171 0.071 -1.020 1.00 0.00 H new ATOM 0 HD13 LEU B 11 2.586 1.623 -0.255 1.00 0.00 H new ATOM 0 HD21 LEU B 11 1.931 0.824 2.556 1.00 0.00 H new ATOM 0 HD22 LEU B 11 1.410 2.351 1.805 1.00 0.00 H new ATOM 0 HD23 LEU B 11 0.211 1.281 2.569 1.00 0.00 H new ATOM 480 N VAL B 12 -2.065 -1.219 -0.963 1.00 0.00 N ATOM 481 CA VAL B 12 -2.474 -2.625 -0.838 1.00 0.00 C ATOM 482 C VAL B 12 -2.473 -3.338 -2.191 1.00 0.00 C ATOM 483 O VAL B 12 -2.040 -4.481 -2.275 1.00 0.00 O ATOM 484 CB VAL B 12 -3.824 -2.771 -0.119 1.00 0.00 C ATOM 485 CG1 VAL B 12 -3.723 -2.247 1.318 1.00 0.00 C ATOM 486 CG2 VAL B 12 -5.003 -2.076 -0.811 1.00 0.00 C ATOM 0 H VAL B 12 -2.804 -0.549 -0.748 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.728 -3.117 -0.214 1.00 0.00 H new ATOM 0 HB VAL B 12 -4.035 -3.840 -0.141 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -4.687 -2.357 1.814 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -2.968 -2.816 1.861 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -3.441 -1.194 1.302 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -5.911 -2.235 -0.230 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -4.802 -1.007 -0.886 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -5.134 -2.491 -1.810 1.00 0.00 H new ATOM 496 N GLU B 13 -2.845 -2.645 -3.272 1.00 0.00 N ATOM 497 CA GLU B 13 -2.794 -3.189 -4.637 1.00 0.00 C ATOM 498 C GLU B 13 -1.349 -3.422 -5.112 1.00 0.00 C ATOM 499 O GLU B 13 -1.072 -4.421 -5.778 1.00 0.00 O ATOM 500 CB GLU B 13 -3.538 -2.268 -5.619 1.00 0.00 C ATOM 501 CG GLU B 13 -5.015 -2.066 -5.252 1.00 0.00 C ATOM 502 CD GLU B 13 -5.748 -1.267 -6.347 1.00 0.00 C ATOM 503 OE1 GLU B 13 -5.656 -0.015 -6.357 1.00 0.00 O ATOM 504 OE2 GLU B 13 -6.426 -1.886 -7.204 1.00 0.00 O1- ATOM 0 H GLU B 13 -3.192 -1.687 -3.227 1.00 0.00 H new ATOM 0 HA GLU B 13 -3.293 -4.158 -4.615 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -3.041 -1.299 -5.647 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -3.473 -2.688 -6.623 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -5.497 -3.035 -5.119 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -5.089 -1.539 -4.300 1.00 0.00 H new ATOM 511 N ALA B 14 -0.408 -2.556 -4.719 1.00 0.00 N ATOM 512 CA ALA B 14 1.024 -2.763 -4.942 1.00 0.00 C ATOM 513 C ALA B 14 1.582 -3.931 -4.103 1.00 0.00 C ATOM 514 O ALA B 14 2.327 -4.771 -4.616 1.00 0.00 O ATOM 515 CB ALA B 14 1.757 -1.450 -4.646 1.00 0.00 C ATOM 0 H ALA B 14 -0.623 -1.685 -4.233 1.00 0.00 H new ATOM 0 HA ALA B 14 1.186 -3.045 -5.982 1.00 0.00 H new ATOM 0 HB1 ALA B 14 2.826 -1.586 -4.807 1.00 0.00 H new ATOM 0 HB2 ALA B 14 1.386 -0.669 -5.310 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.580 -1.160 -3.610 1.00 0.00 H new ATOM 521 N LEU B 15 1.180 -4.044 -2.834 1.00 0.00 N ATOM 522 CA LEU B 15 1.577 -5.147 -1.953 1.00 0.00 C ATOM 523 C LEU B 15 1.017 -6.497 -2.422 1.00 0.00 C ATOM 524 O LEU B 15 1.702 -7.509 -2.284 1.00 0.00 O ATOM 525 CB LEU B 15 1.155 -4.835 -0.505 1.00 0.00 C ATOM 526 CG LEU B 15 1.994 -3.747 0.191 1.00 0.00 C ATOM 527 CD1 LEU B 15 1.411 -3.445 1.573 1.00 0.00 C ATOM 528 CD2 LEU B 15 3.446 -4.186 0.371 1.00 0.00 C ATOM 0 H LEU B 15 0.564 -3.366 -2.385 1.00 0.00 H new ATOM 0 HA LEU B 15 2.663 -5.237 -1.993 1.00 0.00 H new ATOM 0 HB2 LEU B 15 0.110 -4.524 -0.505 1.00 0.00 H new ATOM 0 HB3 LEU B 15 1.215 -5.752 0.082 1.00 0.00 H new ATOM 0 HG LEU B 15 1.966 -2.860 -0.443 1.00 0.00 H new ATOM 0 HD11 LEU B 15 2.009 -2.675 2.060 1.00 0.00 H new ATOM 0 HD12 LEU B 15 0.385 -3.094 1.466 1.00 0.00 H new ATOM 0 HD13 LEU B 15 1.423 -4.351 2.179 1.00 0.00 H new ATOM 0 HD21 LEU B 15 4.007 -3.393 0.865 1.00 0.00 H new ATOM 0 HD22 LEU B 15 3.480 -5.089 0.981 1.00 0.00 H new ATOM 0 HD23 LEU B 15 3.888 -4.390 -0.604 1.00 0.00 H new ATOM 540 N TYR B 16 -0.152 -6.529 -3.064 1.00 0.00 N ATOM 541 CA TYR B 16 -0.699 -7.742 -3.681 1.00 0.00 C ATOM 542 C TYR B 16 0.142 -8.268 -4.863 1.00 0.00 C ATOM 543 O TYR B 16 0.027 -9.444 -5.213 1.00 0.00 O ATOM 544 CB TYR B 16 -2.162 -7.512 -4.086 1.00 0.00 C ATOM 545 CG TYR B 16 -3.145 -7.247 -2.952 1.00 0.00 C ATOM 546 CD1 TYR B 16 -2.851 -7.603 -1.617 1.00 0.00 C ATOM 547 CD2 TYR B 16 -4.377 -6.627 -3.245 1.00 0.00 C ATOM 548 CE1 TYR B 16 -3.765 -7.331 -0.589 1.00 0.00 C ATOM 549 CE2 TYR B 16 -5.295 -6.346 -2.214 1.00 0.00 C ATOM 550 CZ TYR B 16 -4.992 -6.694 -0.880 1.00 0.00 C ATOM 551 OH TYR B 16 -5.882 -6.418 0.112 1.00 0.00 O ATOM 0 H TYR B 16 -0.751 -5.710 -3.172 1.00 0.00 H new ATOM 0 HA TYR B 16 -0.656 -8.529 -2.928 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -2.197 -6.667 -4.773 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -2.505 -8.387 -4.638 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -1.914 -8.089 -1.386 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -4.618 -6.366 -4.265 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -3.530 -7.609 0.428 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -6.233 -5.863 -2.445 1.00 0.00 H new ATOM 0 HH TYR B 16 -6.670 -5.978 -0.269 1.00 0.00 H new ATOM 561 N LEU B 17 1.025 -7.441 -5.446 1.00 0.00 N ATOM 562 CA LEU B 17 2.002 -7.849 -6.466 1.00 0.00 C ATOM 563 C LEU B 17 3.363 -8.241 -5.857 1.00 0.00 C ATOM 564 O LEU B 17 3.969 -9.223 -6.287 1.00 0.00 O ATOM 565 CB LEU B 17 2.175 -6.719 -7.501 1.00 0.00 C ATOM 566 CG LEU B 17 0.897 -6.318 -8.265 1.00 0.00 C ATOM 567 CD1 LEU B 17 1.198 -5.131 -9.181 1.00 0.00 C ATOM 568 CD2 LEU B 17 0.347 -7.460 -9.123 1.00 0.00 C ATOM 0 H LEU B 17 1.080 -6.449 -5.216 1.00 0.00 H new ATOM 0 HA LEU B 17 1.613 -8.740 -6.958 1.00 0.00 H new ATOM 0 HB2 LEU B 17 2.563 -5.838 -6.990 1.00 0.00 H new ATOM 0 HB3 LEU B 17 2.929 -7.026 -8.225 1.00 0.00 H new ATOM 0 HG LEU B 17 0.147 -6.059 -7.518 1.00 0.00 H new ATOM 0 HD11 LEU B 17 0.294 -4.849 -9.720 1.00 0.00 H new ATOM 0 HD12 LEU B 17 1.542 -4.287 -8.582 1.00 0.00 H new ATOM 0 HD13 LEU B 17 1.974 -5.409 -9.894 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -0.553 -7.126 -9.640 1.00 0.00 H new ATOM 0 HD22 LEU B 17 1.097 -7.758 -9.856 1.00 0.00 H new ATOM 0 HD23 LEU B 17 0.105 -8.310 -8.485 1.00 0.00 H new ATOM 580 N VAL B 18 3.841 -7.493 -4.853 1.00 0.00 N ATOM 581 CA VAL B 18 5.194 -7.651 -4.269 1.00 0.00 C ATOM 582 C VAL B 18 5.249 -8.714 -3.164 1.00 0.00 C ATOM 583 O VAL B 18 6.230 -9.455 -3.062 1.00 0.00 O ATOM 584 CB VAL B 18 5.713 -6.285 -3.774 1.00 0.00 C ATOM 585 CG1 VAL B 18 7.097 -6.349 -3.118 1.00 0.00 C ATOM 586 CG2 VAL B 18 5.821 -5.322 -4.961 1.00 0.00 C ATOM 0 H VAL B 18 3.298 -6.750 -4.413 1.00 0.00 H new ATOM 0 HA VAL B 18 5.853 -8.015 -5.057 1.00 0.00 H new ATOM 0 HB VAL B 18 4.997 -5.949 -3.024 1.00 0.00 H new ATOM 0 HG11 VAL B 18 7.394 -5.351 -2.796 1.00 0.00 H new ATOM 0 HG12 VAL B 18 7.060 -7.013 -2.254 1.00 0.00 H new ATOM 0 HG13 VAL B 18 7.823 -6.729 -3.837 1.00 0.00 H new ATOM 0 HG21 VAL B 18 6.188 -4.356 -4.614 1.00 0.00 H new ATOM 0 HG22 VAL B 18 6.513 -5.729 -5.698 1.00 0.00 H new ATOM 0 HG23 VAL B 18 4.839 -5.195 -5.417 1.00 0.00 H new ATOM 596 N CYS B 19 4.184 -8.826 -2.370 1.00 0.00 N ATOM 597 CA CYS B 19 4.031 -9.764 -1.251 1.00 0.00 C ATOM 598 C CYS B 19 2.933 -10.831 -1.465 1.00 0.00 C ATOM 599 O CYS B 19 2.792 -11.737 -0.638 1.00 0.00 O ATOM 600 CB CYS B 19 3.771 -8.949 0.025 1.00 0.00 C ATOM 601 SG CYS B 19 5.198 -8.045 0.679 1.00 0.00 S ATOM 0 H CYS B 19 3.361 -8.236 -2.494 1.00 0.00 H new ATOM 0 HA CYS B 19 4.955 -10.335 -1.168 1.00 0.00 H new ATOM 0 HB2 CYS B 19 2.973 -8.235 -0.177 1.00 0.00 H new ATOM 0 HB3 CYS B 19 3.406 -9.625 0.798 1.00 0.00 H new ATOM 606 N GLY B 20 2.170 -10.756 -2.562 1.00 0.00 N ATOM 607 CA GLY B 20 1.010 -11.619 -2.826 1.00 0.00 C ATOM 608 C GLY B 20 -0.266 -11.167 -2.101 1.00 0.00 C ATOM 609 O GLY B 20 -0.246 -10.271 -1.257 1.00 0.00 O ATOM 0 H GLY B 20 2.344 -10.081 -3.306 1.00 0.00 H new ATOM 0 HA2 GLY B 20 0.820 -11.641 -3.899 1.00 0.00 H new ATOM 0 HA3 GLY B 20 1.249 -12.638 -2.523 1.00 0.00 H new