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 15 GLN : amide:sc= 0.0647 X(o=0.22,f=0.25) USER MOD Set 1.2: A 19 TYR OH : rot 180:sc= 0.152 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 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 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 ASN : amide:sc= 0 K(o=0,f=-0.87) USER MOD Single : B 1 PHE N :NH3+ -166:sc= 0.0676 (180deg=-0.0526) USER MOD Single : B 3 ASN : amide:sc=-0.00608 X(o=-0.0061,f=-0.0061) USER MOD Single : B 4 GLN : amide:sc= 0.911 K(o=0.91,f=-2.3!) USER MOD Single : B 5 HIS : no HD1:sc= 0.46 K(o=0.46,f=-2.1!) USER MOD Single : B 9 SER OG : rot 180:sc= 0.0751 USER MOD Single : B 10 HIS : no HD1:sc= -0.0208 X(o=-0.021,f=-0.051) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 77 N CYS A 6 2.578 5.696 2.141 1.00 0.00 N ATOM 78 CA CYS A 6 3.428 6.168 1.039 1.00 0.00 C ATOM 79 C CYS A 6 2.843 7.435 0.379 1.00 0.00 C ATOM 80 O CYS A 6 2.672 7.505 -0.841 1.00 0.00 O ATOM 81 CB CYS A 6 3.733 4.998 0.089 1.00 0.00 C ATOM 82 SG CYS A 6 4.588 3.600 0.873 1.00 0.00 S ATOM 0 HA CYS A 6 4.395 6.501 1.416 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.797 4.641 -0.341 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.343 5.365 -0.736 1.00 0.00 H new ATOM 87 N CYS A 7 2.451 8.399 1.227 1.00 0.00 N ATOM 88 CA CYS A 7 1.619 9.556 0.873 1.00 0.00 C ATOM 89 C CYS A 7 2.406 10.871 0.719 1.00 0.00 C ATOM 90 O CYS A 7 2.108 11.667 -0.174 1.00 0.00 O ATOM 91 CB CYS A 7 0.509 9.685 1.933 1.00 0.00 C ATOM 92 SG CYS A 7 -1.012 10.473 1.343 1.00 0.00 S ATOM 0 H CYS A 7 2.715 8.392 2.212 1.00 0.00 H new ATOM 0 HA CYS A 7 1.194 9.378 -0.115 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.265 8.691 2.307 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.895 10.257 2.776 1.00 0.00 H new ATOM 97 N THR A 8 3.432 11.079 1.553 1.00 0.00 N ATOM 98 CA THR A 8 4.356 12.233 1.480 1.00 0.00 C ATOM 99 C THR A 8 5.709 11.816 0.895 1.00 0.00 C ATOM 100 O THR A 8 6.264 12.513 0.043 1.00 0.00 O ATOM 101 CB THR A 8 4.538 12.879 2.866 1.00 0.00 C ATOM 102 OG1 THR A 8 3.276 13.171 3.435 1.00 0.00 O ATOM 103 CG2 THR A 8 5.316 14.195 2.809 1.00 0.00 C ATOM 0 H THR A 8 3.654 10.440 2.316 1.00 0.00 H new ATOM 0 HA THR A 8 3.914 12.974 0.815 1.00 0.00 H new ATOM 0 HB THR A 8 5.097 12.158 3.462 1.00 0.00 H new ATOM 0 HG1 THR A 8 3.401 13.580 4.317 1.00 0.00 H new ATOM 0 HG21 THR A 8 5.413 14.604 3.815 1.00 0.00 H new ATOM 0 HG22 THR A 8 6.307 14.014 2.394 1.00 0.00 H new ATOM 0 HG23 THR A 8 4.783 14.906 2.178 1.00 0.00 H new ATOM 111 N SER A 9 6.212 10.643 1.292 1.00 0.00 N ATOM 112 CA SER A 9 7.413 9.999 0.744 1.00 0.00 C ATOM 113 C SER A 9 7.072 8.905 -0.276 1.00 0.00 C ATOM 114 O SER A 9 5.988 8.313 -0.255 1.00 0.00 O ATOM 115 CB SER A 9 8.284 9.449 1.881 1.00 0.00 C ATOM 116 OG SER A 9 7.542 8.564 2.706 1.00 0.00 O ATOM 0 H SER A 9 5.777 10.093 2.033 1.00 0.00 H new ATOM 0 HA SER A 9 7.979 10.758 0.205 1.00 0.00 H new ATOM 0 HB2 SER A 9 9.146 8.927 1.464 1.00 0.00 H new ATOM 0 HB3 SER A 9 8.670 10.274 2.480 1.00 0.00 H new ATOM 0 HG SER A 9 8.118 8.225 3.423 1.00 0.00 H new ATOM 122 N ILE A 10 8.013 8.645 -1.188 1.00 0.00 N ATOM 123 CA ILE A 10 7.884 7.676 -2.286 1.00 0.00 C ATOM 124 C ILE A 10 8.591 6.373 -1.888 1.00 0.00 C ATOM 125 O ILE A 10 9.763 6.385 -1.502 1.00 0.00 O ATOM 126 CB ILE A 10 8.410 8.295 -3.604 1.00 0.00 C ATOM 127 CG1 ILE A 10 7.549 9.529 -3.970 1.00 0.00 C ATOM 128 CG2 ILE A 10 8.392 7.270 -4.749 1.00 0.00 C ATOM 129 CD1 ILE A 10 8.013 10.318 -5.196 1.00 0.00 C ATOM 0 H ILE A 10 8.917 9.118 -1.184 1.00 0.00 H new ATOM 0 HA ILE A 10 6.838 7.429 -2.468 1.00 0.00 H new ATOM 0 HB ILE A 10 9.445 8.603 -3.456 1.00 0.00 H new ATOM 0 HG12 ILE A 10 6.525 9.198 -4.140 1.00 0.00 H new ATOM 0 HG13 ILE A 10 7.528 10.202 -3.113 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.767 7.736 -5.660 1.00 0.00 H new ATOM 0 HG22 ILE A 10 9.025 6.422 -4.488 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.371 6.924 -4.912 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.341 11.160 -5.363 1.00 0.00 H new ATOM 0 HD12 ILE A 10 9.024 10.689 -5.029 1.00 0.00 H new ATOM 0 HD13 ILE A 10 8.005 9.668 -6.071 1.00 0.00 H new ATOM 141 N CYS A 11 7.871 5.252 -1.956 1.00 0.00 N ATOM 142 CA CYS A 11 8.315 3.959 -1.428 1.00 0.00 C ATOM 143 C CYS A 11 8.930 3.060 -2.515 1.00 0.00 C ATOM 144 O CYS A 11 8.260 2.681 -3.478 1.00 0.00 O ATOM 145 CB CYS A 11 7.128 3.279 -0.738 1.00 0.00 C ATOM 146 SG CYS A 11 6.554 4.113 0.769 1.00 0.00 S ATOM 0 H CYS A 11 6.947 5.216 -2.387 1.00 0.00 H new ATOM 0 HA CYS A 11 9.112 4.130 -0.704 1.00 0.00 H new ATOM 0 HB2 CYS A 11 6.299 3.220 -1.443 1.00 0.00 H new ATOM 0 HB3 CYS A 11 7.407 2.256 -0.488 1.00 0.00 H new ATOM 151 N SER A 12 10.190 2.662 -2.318 1.00 0.00 N ATOM 152 CA SER A 12 10.857 1.607 -3.098 1.00 0.00 C ATOM 153 C SER A 12 10.223 0.234 -2.830 1.00 0.00 C ATOM 154 O SER A 12 9.669 0.004 -1.752 1.00 0.00 O ATOM 155 CB SER A 12 12.353 1.556 -2.759 1.00 0.00 C ATOM 156 OG SER A 12 12.963 2.812 -3.014 1.00 0.00 O ATOM 0 H SER A 12 10.789 3.069 -1.600 1.00 0.00 H new ATOM 0 HA SER A 12 10.733 1.847 -4.154 1.00 0.00 H new ATOM 0 HB2 SER A 12 12.486 1.287 -1.711 1.00 0.00 H new ATOM 0 HB3 SER A 12 12.840 0.781 -3.351 1.00 0.00 H new ATOM 0 HG SER A 12 13.916 2.764 -2.791 1.00 0.00 H new ATOM 162 N LEU A 13 10.350 -0.724 -3.759 1.00 0.00 N ATOM 163 CA LEU A 13 9.782 -2.075 -3.588 1.00 0.00 C ATOM 164 C LEU A 13 10.368 -2.823 -2.373 1.00 0.00 C ATOM 165 O LEU A 13 9.674 -3.630 -1.757 1.00 0.00 O ATOM 166 CB LEU A 13 9.966 -2.902 -4.872 1.00 0.00 C ATOM 167 CG LEU A 13 9.318 -2.323 -6.145 1.00 0.00 C ATOM 168 CD1 LEU A 13 9.496 -3.302 -7.305 1.00 0.00 C ATOM 169 CD2 LEU A 13 7.824 -2.039 -5.987 1.00 0.00 C ATOM 0 H LEU A 13 10.843 -0.590 -4.642 1.00 0.00 H new ATOM 0 HA LEU A 13 8.718 -1.946 -3.392 1.00 0.00 H new ATOM 0 HB2 LEU A 13 11.034 -3.022 -5.054 1.00 0.00 H new ATOM 0 HB3 LEU A 13 9.558 -3.898 -4.701 1.00 0.00 H new ATOM 0 HG LEU A 13 9.820 -1.375 -6.339 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.037 -2.889 -8.203 1.00 0.00 H new ATOM 0 HD12 LEU A 13 10.559 -3.465 -7.483 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.020 -4.251 -7.057 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.430 -1.633 -6.919 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.301 -2.964 -5.745 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.674 -1.317 -5.185 1.00 0.00 H new ATOM 181 N TYR A 14 11.597 -2.483 -1.964 1.00 0.00 N ATOM 182 CA TYR A 14 12.219 -2.924 -0.708 1.00 0.00 C ATOM 183 C TYR A 14 11.344 -2.651 0.531 1.00 0.00 C ATOM 184 O TYR A 14 11.278 -3.490 1.432 1.00 0.00 O ATOM 185 CB TYR A 14 13.577 -2.213 -0.573 1.00 0.00 C ATOM 186 CG TYR A 14 14.217 -2.344 0.797 1.00 0.00 C ATOM 187 CD1 TYR A 14 14.929 -3.510 1.141 1.00 0.00 C ATOM 188 CD2 TYR A 14 14.055 -1.314 1.746 1.00 0.00 C ATOM 189 CE1 TYR A 14 15.478 -3.645 2.433 1.00 0.00 C ATOM 190 CE2 TYR A 14 14.595 -1.448 3.038 1.00 0.00 C ATOM 191 CZ TYR A 14 15.310 -2.617 3.386 1.00 0.00 C ATOM 192 OH TYR A 14 15.836 -2.759 4.633 1.00 0.00 O ATOM 0 H TYR A 14 12.204 -1.875 -2.514 1.00 0.00 H new ATOM 0 HA TYR A 14 12.344 -4.006 -0.750 1.00 0.00 H new ATOM 0 HB2 TYR A 14 14.261 -2.616 -1.320 1.00 0.00 H new ATOM 0 HB3 TYR A 14 13.444 -1.155 -0.799 1.00 0.00 H new ATOM 0 HD1 TYR A 14 15.054 -4.300 0.416 1.00 0.00 H new ATOM 0 HD2 TYR A 14 13.514 -0.418 1.480 1.00 0.00 H new ATOM 0 HE1 TYR A 14 16.028 -4.537 2.694 1.00 0.00 H new ATOM 0 HE2 TYR A 14 14.464 -0.659 3.763 1.00 0.00 H new ATOM 0 HH TYR A 14 15.632 -1.963 5.167 1.00 0.00 H new ATOM 202 N GLN A 15 10.625 -1.521 0.573 1.00 0.00 N ATOM 203 CA GLN A 15 9.695 -1.213 1.670 1.00 0.00 C ATOM 204 C GLN A 15 8.514 -2.182 1.666 1.00 0.00 C ATOM 205 O GLN A 15 8.145 -2.724 2.705 1.00 0.00 O ATOM 206 CB GLN A 15 9.158 0.220 1.549 1.00 0.00 C ATOM 207 CG GLN A 15 10.220 1.297 1.786 1.00 0.00 C ATOM 208 CD GLN A 15 10.773 1.284 3.212 1.00 0.00 C ATOM 209 OE1 GLN A 15 11.959 1.087 3.443 1.00 0.00 O ATOM 210 NE2 GLN A 15 9.955 1.486 4.226 1.00 0.00 N ATOM 0 H GLN A 15 10.670 -0.799 -0.146 1.00 0.00 H new ATOM 0 HA GLN A 15 10.249 -1.314 2.604 1.00 0.00 H new ATOM 0 HB2 GLN A 15 8.731 0.356 0.555 1.00 0.00 H new ATOM 0 HB3 GLN A 15 8.348 0.357 2.266 1.00 0.00 H new ATOM 0 HG2 GLN A 15 11.040 1.153 1.082 1.00 0.00 H new ATOM 0 HG3 GLN A 15 9.790 2.277 1.577 1.00 0.00 H new ATOM 0 HE21 GLN A 15 8.963 1.652 4.056 1.00 0.00 H new ATOM 0 HE22 GLN A 15 10.314 1.476 5.181 1.00 0.00 H new ATOM 219 N LEU A 16 7.958 -2.444 0.483 1.00 0.00 N ATOM 220 CA LEU A 16 6.810 -3.340 0.327 1.00 0.00 C ATOM 221 C LEU A 16 7.188 -4.790 0.690 1.00 0.00 C ATOM 222 O LEU A 16 6.428 -5.487 1.362 1.00 0.00 O ATOM 223 CB LEU A 16 6.236 -3.237 -1.100 1.00 0.00 C ATOM 224 CG LEU A 16 6.003 -1.813 -1.637 1.00 0.00 C ATOM 225 CD1 LEU A 16 5.176 -1.849 -2.920 1.00 0.00 C ATOM 226 CD2 LEU A 16 5.284 -0.896 -0.649 1.00 0.00 C ATOM 0 H LEU A 16 8.290 -2.042 -0.394 1.00 0.00 H new ATOM 0 HA LEU A 16 6.029 -3.029 1.021 1.00 0.00 H new ATOM 0 HB2 LEU A 16 6.914 -3.753 -1.780 1.00 0.00 H new ATOM 0 HB3 LEU A 16 5.287 -3.773 -1.127 1.00 0.00 H new ATOM 0 HG LEU A 16 7.000 -1.410 -1.817 1.00 0.00 H new ATOM 0 HD11 LEU A 16 5.023 -0.833 -3.283 1.00 0.00 H new ATOM 0 HD12 LEU A 16 5.704 -2.429 -3.677 1.00 0.00 H new ATOM 0 HD13 LEU A 16 4.210 -2.311 -2.717 1.00 0.00 H new ATOM 0 HD21 LEU A 16 5.155 0.090 -1.096 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.308 -1.316 -0.407 1.00 0.00 H new ATOM 0 HD23 LEU A 16 5.876 -0.807 0.262 1.00 0.00 H new ATOM 238 N GLU A 17 8.401 -5.224 0.337 1.00 0.00 N ATOM 239 CA GLU A 17 8.974 -6.502 0.786 1.00 0.00 C ATOM 240 C GLU A 17 9.215 -6.543 2.306 1.00 0.00 C ATOM 241 O GLU A 17 8.967 -7.571 2.937 1.00 0.00 O ATOM 242 CB GLU A 17 10.285 -6.798 0.040 1.00 0.00 C ATOM 243 CG GLU A 17 10.069 -7.133 -1.441 1.00 0.00 C ATOM 244 CD GLU A 17 11.402 -7.514 -2.115 1.00 0.00 C ATOM 245 OE1 GLU A 17 12.128 -6.613 -2.601 1.00 0.00 O1- ATOM 246 OE2 GLU A 17 11.736 -8.724 -2.166 1.00 0.00 O ATOM 0 H GLU A 17 9.022 -4.694 -0.275 1.00 0.00 H new ATOM 0 HA GLU A 17 8.239 -7.272 0.553 1.00 0.00 H new ATOM 0 HB2 GLU A 17 10.945 -5.934 0.119 1.00 0.00 H new ATOM 0 HB3 GLU A 17 10.792 -7.632 0.525 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.361 -7.957 -1.533 1.00 0.00 H new ATOM 0 HG3 GLU A 17 9.629 -6.276 -1.952 1.00 0.00 H new ATOM 253 N ASN A 18 9.624 -5.430 2.924 1.00 0.00 N ATOM 254 CA ASN A 18 9.768 -5.326 4.379 1.00 0.00 C ATOM 255 C ASN A 18 8.410 -5.383 5.115 1.00 0.00 C ATOM 256 O ASN A 18 8.351 -5.896 6.234 1.00 0.00 O ATOM 257 CB ASN A 18 10.569 -4.053 4.705 1.00 0.00 C ATOM 258 CG ASN A 18 10.877 -3.927 6.188 1.00 0.00 C ATOM 259 OD1 ASN A 18 10.238 -3.185 6.922 1.00 0.00 O ATOM 260 ND2 ASN A 18 11.862 -4.647 6.680 1.00 0.00 N ATOM 0 H ASN A 18 9.865 -4.573 2.427 1.00 0.00 H new ATOM 0 HA ASN A 18 10.318 -6.193 4.746 1.00 0.00 H new ATOM 0 HB2 ASN A 18 11.502 -4.060 4.142 1.00 0.00 H new ATOM 0 HB3 ASN A 18 10.006 -3.179 4.378 1.00 0.00 H new ATOM 0 HD21 ASN A 18 12.092 -4.586 7.672 1.00 0.00 H new ATOM 0 HD22 ASN A 18 12.396 -5.266 6.070 1.00 0.00 H new ATOM 267 N TYR A 19 7.314 -4.940 4.486 1.00 0.00 N ATOM 268 CA TYR A 19 5.953 -5.092 5.025 1.00 0.00 C ATOM 269 C TYR A 19 5.418 -6.522 4.814 1.00 0.00 C ATOM 270 O TYR A 19 4.721 -7.058 5.675 1.00 0.00 O ATOM 271 CB TYR A 19 5.008 -4.057 4.392 1.00 0.00 C ATOM 272 CG TYR A 19 5.454 -2.597 4.393 1.00 0.00 C ATOM 273 CD1 TYR A 19 6.245 -2.063 5.434 1.00 0.00 C ATOM 274 CD2 TYR A 19 5.082 -1.768 3.316 1.00 0.00 C ATOM 275 CE1 TYR A 19 6.690 -0.727 5.372 1.00 0.00 C ATOM 276 CE2 TYR A 19 5.530 -0.438 3.245 1.00 0.00 C ATOM 277 CZ TYR A 19 6.343 0.087 4.273 1.00 0.00 C ATOM 278 OH TYR A 19 6.805 1.367 4.202 1.00 0.00 O ATOM 0 H TYR A 19 7.345 -4.464 3.585 1.00 0.00 H new ATOM 0 HA TYR A 19 5.996 -4.914 6.100 1.00 0.00 H new ATOM 0 HB2 TYR A 19 4.830 -4.353 3.358 1.00 0.00 H new ATOM 0 HB3 TYR A 19 4.051 -4.116 4.910 1.00 0.00 H new ATOM 0 HD1 TYR A 19 6.510 -2.680 6.280 1.00 0.00 H new ATOM 0 HD2 TYR A 19 4.445 -2.159 2.536 1.00 0.00 H new ATOM 0 HE1 TYR A 19 7.299 -0.325 6.168 1.00 0.00 H new ATOM 0 HE2 TYR A 19 5.253 0.182 2.405 1.00 0.00 H new ATOM 0 HH TYR A 19 6.474 1.789 3.382 1.00 0.00 H new ATOM 288 N CYS A 20 5.781 -7.163 3.695 1.00 0.00 N ATOM 289 CA CYS A 20 5.472 -8.566 3.392 1.00 0.00 C ATOM 290 C CYS A 20 6.165 -9.545 4.364 1.00 0.00 C ATOM 291 O CYS A 20 5.557 -10.526 4.796 1.00 0.00 O ATOM 292 CB CYS A 20 5.899 -8.833 1.943 1.00 0.00 C ATOM 293 SG CYS A 20 5.558 -10.495 1.302 1.00 0.00 S ATOM 0 H CYS A 20 6.313 -6.706 2.954 1.00 0.00 H new ATOM 0 HA CYS A 20 4.402 -8.734 3.516 1.00 0.00 H new ATOM 0 HB2 CYS A 20 5.400 -8.108 1.300 1.00 0.00 H new ATOM 0 HB3 CYS A 20 6.970 -8.647 1.861 1.00 0.00 H new ATOM 298 N ASN A 21 7.422 -9.256 4.730 1.00 0.00 N ATOM 299 CA ASN A 21 8.260 -9.987 5.691 1.00 0.00 C ATOM 300 C ASN A 21 8.291 -11.514 5.452 1.00 0.00 C ATOM 301 O ASN A 21 7.785 -12.324 6.244 1.00 0.00 O ATOM 302 CB ASN A 21 7.866 -9.561 7.123 1.00 0.00 C ATOM 303 CG ASN A 21 8.834 -10.046 8.195 1.00 0.00 C ATOM 304 OD1 ASN A 21 9.931 -10.521 7.934 1.00 0.00 O ATOM 305 ND2 ASN A 21 8.466 -9.919 9.451 1.00 0.00 N ATOM 0 H ASN A 21 7.912 -8.453 4.337 1.00 0.00 H new ATOM 0 HA ASN A 21 9.303 -9.709 5.538 1.00 0.00 H new ATOM 0 HB2 ASN A 21 7.806 -8.473 7.165 1.00 0.00 H new ATOM 0 HB3 ASN A 21 6.870 -9.944 7.345 1.00 0.00 H new ATOM 0 HD21 ASN A 21 9.093 -10.215 10.199 1.00 0.00 H new ATOM 0 HD22 ASN A 21 7.553 -9.524 9.678 1.00 0.00 H new ATOM 313 N PHE B 1 4.581 1.121 -10.371 1.00 0.00 N ATOM 314 CA PHE B 1 4.034 1.867 -9.233 1.00 0.00 C ATOM 315 C PHE B 1 5.094 2.327 -8.211 1.00 0.00 C ATOM 316 O PHE B 1 4.755 2.950 -7.203 1.00 0.00 O ATOM 317 CB PHE B 1 2.902 1.059 -8.578 1.00 0.00 C ATOM 318 CG PHE B 1 3.225 -0.386 -8.231 1.00 0.00 C ATOM 319 CD1 PHE B 1 4.074 -0.691 -7.149 1.00 0.00 C ATOM 320 CD2 PHE B 1 2.650 -1.432 -8.978 1.00 0.00 C ATOM 321 CE1 PHE B 1 4.344 -2.033 -6.822 1.00 0.00 C ATOM 322 CE2 PHE B 1 2.913 -2.771 -8.642 1.00 0.00 C ATOM 323 CZ PHE B 1 3.764 -3.073 -7.566 1.00 0.00 C ATOM 0 H1 PHE B 1 3.862 1.054 -11.120 1.00 0.00 H new ATOM 0 H2 PHE B 1 5.419 1.615 -10.739 1.00 0.00 H new ATOM 0 H3 PHE B 1 4.850 0.165 -10.062 1.00 0.00 H new ATOM 0 HA PHE B 1 3.625 2.797 -9.628 1.00 0.00 H new ATOM 0 HB2 PHE B 1 2.599 1.571 -7.665 1.00 0.00 H new ATOM 0 HB3 PHE B 1 2.043 1.067 -9.248 1.00 0.00 H new ATOM 0 HD1 PHE B 1 4.518 0.105 -6.570 1.00 0.00 H new ATOM 0 HD2 PHE B 1 2.004 -1.204 -9.813 1.00 0.00 H new ATOM 0 HE1 PHE B 1 5.000 -2.264 -5.996 1.00 0.00 H new ATOM 0 HE2 PHE B 1 2.460 -3.569 -9.212 1.00 0.00 H new ATOM 0 HZ PHE B 1 3.972 -4.102 -7.312 1.00 0.00 H new ATOM 333 N VAL B 2 6.377 2.045 -8.464 1.00 0.00 N ATOM 334 CA VAL B 2 7.515 2.411 -7.595 1.00 0.00 C ATOM 335 C VAL B 2 7.956 3.881 -7.744 1.00 0.00 C ATOM 336 O VAL B 2 8.604 4.439 -6.859 1.00 0.00 O ATOM 337 CB VAL B 2 8.680 1.429 -7.850 1.00 0.00 C ATOM 338 CG1 VAL B 2 9.359 1.628 -9.212 1.00 0.00 C ATOM 339 CG2 VAL B 2 9.744 1.478 -6.751 1.00 0.00 C ATOM 0 H VAL B 2 6.667 1.541 -9.302 1.00 0.00 H new ATOM 0 HA VAL B 2 7.186 2.326 -6.559 1.00 0.00 H new ATOM 0 HB VAL B 2 8.208 0.447 -7.845 1.00 0.00 H new ATOM 0 HG11 VAL B 2 10.167 0.906 -9.325 1.00 0.00 H new ATOM 0 HG12 VAL B 2 8.628 1.482 -10.008 1.00 0.00 H new ATOM 0 HG13 VAL B 2 9.764 2.638 -9.272 1.00 0.00 H new ATOM 0 HG21 VAL B 2 10.538 0.768 -6.982 1.00 0.00 H new ATOM 0 HG22 VAL B 2 10.161 2.483 -6.693 1.00 0.00 H new ATOM 0 HG23 VAL B 2 9.291 1.218 -5.794 1.00 0.00 H new ATOM 349 N ASN B 3 7.610 4.526 -8.865 1.00 0.00 N ATOM 350 CA ASN B 3 8.121 5.846 -9.256 1.00 0.00 C ATOM 351 C ASN B 3 7.454 7.031 -8.518 1.00 0.00 C ATOM 352 O ASN B 3 7.978 8.146 -8.543 1.00 0.00 O ATOM 353 CB ASN B 3 7.963 5.946 -10.787 1.00 0.00 C ATOM 354 CG ASN B 3 8.567 7.213 -11.377 1.00 0.00 C ATOM 355 OD1 ASN B 3 7.872 8.134 -11.784 1.00 0.00 O ATOM 356 ND2 ASN B 3 9.878 7.295 -11.459 1.00 0.00 N ATOM 0 H ASN B 3 6.953 4.136 -9.540 1.00 0.00 H new ATOM 0 HA ASN B 3 9.167 5.927 -8.960 1.00 0.00 H new ATOM 0 HB2 ASN B 3 8.433 5.079 -11.250 1.00 0.00 H new ATOM 0 HB3 ASN B 3 6.903 5.907 -11.039 1.00 0.00 H new ATOM 0 HD21 ASN B 3 10.313 8.125 -11.861 1.00 0.00 H new ATOM 0 HD22 ASN B 3 10.459 6.528 -11.120 1.00 0.00 H new ATOM 363 N GLN B 4 6.304 6.804 -7.877 1.00 0.00 N ATOM 364 CA GLN B 4 5.429 7.838 -7.308 1.00 0.00 C ATOM 365 C GLN B 4 4.765 7.391 -5.991 1.00 0.00 C ATOM 366 O GLN B 4 4.939 6.258 -5.538 1.00 0.00 O ATOM 367 CB GLN B 4 4.414 8.278 -8.392 1.00 0.00 C ATOM 368 CG GLN B 4 3.175 7.385 -8.626 1.00 0.00 C ATOM 369 CD GLN B 4 3.461 5.884 -8.622 1.00 0.00 C ATOM 370 OE1 GLN B 4 4.176 5.348 -9.460 1.00 0.00 O ATOM 371 NE2 GLN B 4 2.960 5.160 -7.649 1.00 0.00 N ATOM 0 H GLN B 4 5.942 5.861 -7.734 1.00 0.00 H new ATOM 0 HA GLN B 4 6.027 8.704 -7.024 1.00 0.00 H new ATOM 0 HB2 GLN B 4 4.062 9.277 -8.135 1.00 0.00 H new ATOM 0 HB3 GLN B 4 4.950 8.362 -9.338 1.00 0.00 H new ATOM 0 HG2 GLN B 4 2.436 7.603 -7.855 1.00 0.00 H new ATOM 0 HG3 GLN B 4 2.726 7.653 -9.582 1.00 0.00 H new ATOM 0 HE21 GLN B 4 2.363 5.595 -6.945 1.00 0.00 H new ATOM 0 HE22 GLN B 4 3.167 4.163 -7.597 1.00 0.00 H new ATOM 380 N HIS B 5 3.988 8.280 -5.370 1.00 0.00 N ATOM 381 CA HIS B 5 3.196 8.000 -4.164 1.00 0.00 C ATOM 382 C HIS B 5 2.119 6.925 -4.408 1.00 0.00 C ATOM 383 O HIS B 5 1.687 6.712 -5.544 1.00 0.00 O ATOM 384 CB HIS B 5 2.585 9.320 -3.670 1.00 0.00 C ATOM 385 CG HIS B 5 3.625 10.392 -3.439 1.00 0.00 C ATOM 386 ND1 HIS B 5 4.047 11.326 -4.391 1.00 0.00 N ATOM 387 CD2 HIS B 5 4.374 10.548 -2.309 1.00 0.00 C ATOM 388 CE1 HIS B 5 5.023 12.036 -3.800 1.00 0.00 C ATOM 389 NE2 HIS B 5 5.225 11.605 -2.544 1.00 0.00 N ATOM 0 H HIS B 5 3.887 9.241 -5.698 1.00 0.00 H new ATOM 0 HA HIS B 5 3.849 7.588 -3.395 1.00 0.00 H new ATOM 0 HB2 HIS B 5 1.858 9.675 -4.401 1.00 0.00 H new ATOM 0 HB3 HIS B 5 2.042 9.140 -2.742 1.00 0.00 H new ATOM 0 HD2 HIS B 5 4.312 9.958 -1.407 1.00 0.00 H new ATOM 0 HE1 HIS B 5 5.569 12.841 -4.270 1.00 0.00 H new ATOM 0 HE2 HIS B 5 5.894 11.994 -1.879 1.00 0.00 H new ATOM 397 N LEU B 6 1.675 6.239 -3.349 1.00 0.00 N ATOM 398 CA LEU B 6 0.720 5.113 -3.420 1.00 0.00 C ATOM 399 C LEU B 6 -0.552 5.358 -2.577 1.00 0.00 C ATOM 400 O LEU B 6 -1.211 4.421 -2.117 1.00 0.00 O ATOM 401 CB LEU B 6 1.416 3.771 -3.105 1.00 0.00 C ATOM 402 CG LEU B 6 2.651 3.445 -3.975 1.00 0.00 C ATOM 403 CD1 LEU B 6 3.965 3.865 -3.310 1.00 0.00 C ATOM 404 CD2 LEU B 6 2.742 1.941 -4.220 1.00 0.00 C ATOM 0 H LEU B 6 1.972 6.451 -2.396 1.00 0.00 H new ATOM 0 HA LEU B 6 0.367 5.047 -4.449 1.00 0.00 H new ATOM 0 HB2 LEU B 6 1.721 3.776 -2.059 1.00 0.00 H new ATOM 0 HB3 LEU B 6 0.688 2.968 -3.221 1.00 0.00 H new ATOM 0 HG LEU B 6 2.519 4.000 -4.904 1.00 0.00 H new ATOM 0 HD11 LEU B 6 4.800 3.613 -3.963 1.00 0.00 H new ATOM 0 HD12 LEU B 6 3.955 4.940 -3.132 1.00 0.00 H new ATOM 0 HD13 LEU B 6 4.076 3.341 -2.361 1.00 0.00 H new ATOM 0 HD21 LEU B 6 3.616 1.725 -4.834 1.00 0.00 H new ATOM 0 HD22 LEU B 6 2.831 1.422 -3.266 1.00 0.00 H new ATOM 0 HD23 LEU B 6 1.844 1.601 -4.735 1.00 0.00 H new ATOM 416 N CYS B 7 -0.893 6.629 -2.374 1.00 0.00 N ATOM 417 CA CYS B 7 -1.911 7.116 -1.441 1.00 0.00 C ATOM 418 C CYS B 7 -3.203 7.575 -2.143 1.00 0.00 C ATOM 419 O CYS B 7 -3.173 8.032 -3.289 1.00 0.00 O ATOM 420 CB CYS B 7 -1.257 8.241 -0.641 1.00 0.00 C ATOM 421 SG CYS B 7 -2.167 8.892 0.777 1.00 0.00 S ATOM 0 H CYS B 7 -0.443 7.389 -2.883 1.00 0.00 H new ATOM 0 HA CYS B 7 -2.238 6.309 -0.786 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -0.291 7.883 -0.285 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -1.060 9.068 -1.323 1.00 0.00 H new ATOM 426 N GLY B 8 -4.341 7.436 -1.457 1.00 0.00 N ATOM 427 CA GLY B 8 -5.687 7.693 -1.983 1.00 0.00 C ATOM 428 C GLY B 8 -6.537 6.506 -2.505 1.00 0.00 C ATOM 429 O GLY B 8 -7.665 6.766 -2.920 1.00 0.00 O ATOM 0 H GLY B 8 -4.352 7.130 -0.484 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -6.258 8.184 -1.195 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -5.589 8.409 -2.799 1.00 0.00 H new ATOM 433 N SER B 9 -6.168 5.215 -2.540 1.00 0.00 N ATOM 434 CA SER B 9 -4.899 4.529 -2.232 1.00 0.00 C ATOM 435 C SER B 9 -4.646 3.346 -3.176 1.00 0.00 C ATOM 436 O SER B 9 -5.578 2.705 -3.667 1.00 0.00 O ATOM 437 CB SER B 9 -4.876 4.017 -0.785 1.00 0.00 C ATOM 438 OG SER B 9 -5.040 5.089 0.128 1.00 0.00 O ATOM 0 H SER B 9 -6.860 4.524 -2.829 1.00 0.00 H new ATOM 0 HA SER B 9 -4.111 5.269 -2.369 1.00 0.00 H new ATOM 0 HB2 SER B 9 -5.670 3.285 -0.640 1.00 0.00 H new ATOM 0 HB3 SER B 9 -3.933 3.507 -0.589 1.00 0.00 H new ATOM 0 HG SER B 9 -5.024 4.743 1.045 1.00 0.00 H new ATOM 444 N HIS B 10 -3.363 3.046 -3.402 1.00 0.00 N ATOM 445 CA HIS B 10 -2.866 1.959 -4.256 1.00 0.00 C ATOM 446 C HIS B 10 -1.906 1.006 -3.521 1.00 0.00 C ATOM 447 O HIS B 10 -1.664 -0.102 -3.992 1.00 0.00 O ATOM 448 CB HIS B 10 -2.204 2.594 -5.489 1.00 0.00 C ATOM 449 CG HIS B 10 -1.781 1.587 -6.530 1.00 0.00 C ATOM 450 ND1 HIS B 10 -0.468 1.180 -6.775 1.00 0.00 N ATOM 451 CD2 HIS B 10 -2.623 0.894 -7.349 1.00 0.00 C ATOM 452 CE1 HIS B 10 -0.552 0.237 -7.729 1.00 0.00 C ATOM 453 NE2 HIS B 10 -1.832 0.052 -8.099 1.00 0.00 N ATOM 0 H HIS B 10 -2.606 3.579 -2.975 1.00 0.00 H new ATOM 0 HA HIS B 10 -3.706 1.333 -4.557 1.00 0.00 H new ATOM 0 HB2 HIS B 10 -2.899 3.302 -5.941 1.00 0.00 H new ATOM 0 HB3 HIS B 10 -1.331 3.164 -5.170 1.00 0.00 H new ATOM 0 HD2 HIS B 10 -3.698 0.987 -7.400 1.00 0.00 H new ATOM 0 HE1 HIS B 10 0.291 -0.298 -8.141 1.00 0.00 H new ATOM 0 HE2 HIS B 10 -2.160 -0.599 -8.812 1.00 0.00 H new ATOM 461 N LEU B 11 -1.399 1.391 -2.341 1.00 0.00 N ATOM 462 CA LEU B 11 -0.374 0.650 -1.594 1.00 0.00 C ATOM 463 C LEU B 11 -0.735 -0.824 -1.327 1.00 0.00 C ATOM 464 O LEU B 11 0.145 -1.681 -1.369 1.00 0.00 O ATOM 465 CB LEU B 11 -0.099 1.412 -0.282 1.00 0.00 C ATOM 466 CG LEU B 11 1.059 0.840 0.561 1.00 0.00 C ATOM 467 CD1 LEU B 11 2.384 0.854 -0.198 1.00 0.00 C ATOM 468 CD2 LEU B 11 1.241 1.676 1.824 1.00 0.00 C ATOM 0 H LEU B 11 -1.697 2.245 -1.870 1.00 0.00 H new ATOM 0 HA LEU B 11 0.525 0.600 -2.209 1.00 0.00 H new ATOM 0 HB2 LEU B 11 0.122 2.452 -0.521 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.007 1.409 0.322 1.00 0.00 H new ATOM 0 HG LEU B 11 0.797 -0.191 0.801 1.00 0.00 H new ATOM 0 HD11 LEU B 11 3.170 0.442 0.435 1.00 0.00 H new ATOM 0 HD12 LEU B 11 2.292 0.251 -1.101 1.00 0.00 H new ATOM 0 HD13 LEU B 11 2.637 1.879 -0.470 1.00 0.00 H new ATOM 0 HD21 LEU B 11 2.060 1.268 2.416 1.00 0.00 H new ATOM 0 HD22 LEU B 11 1.470 2.706 1.549 1.00 0.00 H new ATOM 0 HD23 LEU B 11 0.323 1.653 2.411 1.00 0.00 H new ATOM 480 N VAL B 12 -2.015 -1.144 -1.108 1.00 0.00 N ATOM 481 CA VAL B 12 -2.492 -2.522 -0.912 1.00 0.00 C ATOM 482 C VAL B 12 -2.414 -3.368 -2.187 1.00 0.00 C ATOM 483 O VAL B 12 -2.005 -4.526 -2.131 1.00 0.00 O ATOM 484 CB VAL B 12 -3.913 -2.533 -0.321 1.00 0.00 C ATOM 485 CG1 VAL B 12 -3.911 -1.913 1.082 1.00 0.00 C ATOM 486 CG2 VAL B 12 -4.969 -1.806 -1.168 1.00 0.00 C ATOM 0 H VAL B 12 -2.759 -0.448 -1.061 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.816 -2.987 -0.195 1.00 0.00 H new ATOM 0 HB VAL B 12 -4.195 -3.585 -0.297 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -4.923 -1.927 1.488 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -3.251 -2.487 1.732 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -3.558 -0.883 1.024 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -5.938 -1.867 -0.672 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -4.685 -0.760 -1.284 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -5.034 -2.275 -2.150 1.00 0.00 H new ATOM 496 N GLU B 13 -2.712 -2.787 -3.353 1.00 0.00 N ATOM 497 CA GLU B 13 -2.561 -3.455 -4.656 1.00 0.00 C ATOM 498 C GLU B 13 -1.080 -3.657 -4.990 1.00 0.00 C ATOM 499 O GLU B 13 -0.674 -4.752 -5.381 1.00 0.00 O ATOM 500 CB GLU B 13 -3.223 -2.639 -5.780 1.00 0.00 C ATOM 501 CG GLU B 13 -4.736 -2.437 -5.618 1.00 0.00 C ATOM 502 CD GLU B 13 -5.509 -3.768 -5.690 1.00 0.00 C ATOM 503 OE1 GLU B 13 -5.771 -4.259 -6.815 1.00 0.00 O ATOM 504 OE2 GLU B 13 -5.871 -4.327 -4.626 1.00 0.00 O1- ATOM 0 H GLU B 13 -3.067 -1.834 -3.423 1.00 0.00 H new ATOM 0 HA GLU B 13 -3.055 -4.424 -4.584 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -2.743 -1.662 -5.833 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -3.036 -3.137 -6.731 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -4.936 -1.953 -4.662 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -5.097 -1.766 -6.397 1.00 0.00 H new ATOM 511 N ALA B 14 -0.261 -2.628 -4.761 1.00 0.00 N ATOM 512 CA ALA B 14 1.190 -2.706 -4.885 1.00 0.00 C ATOM 513 C ALA B 14 1.793 -3.786 -3.966 1.00 0.00 C ATOM 514 O ALA B 14 2.687 -4.521 -4.384 1.00 0.00 O ATOM 515 CB ALA B 14 1.757 -1.319 -4.578 1.00 0.00 C ATOM 0 H ALA B 14 -0.595 -1.706 -4.481 1.00 0.00 H new ATOM 0 HA ALA B 14 1.458 -3.004 -5.899 1.00 0.00 H new ATOM 0 HB1 ALA B 14 2.843 -1.343 -4.662 1.00 0.00 H new ATOM 0 HB2 ALA B 14 1.354 -0.596 -5.287 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.478 -1.028 -3.565 1.00 0.00 H new ATOM 521 N LEU B 15 1.269 -3.944 -2.744 1.00 0.00 N ATOM 522 CA LEU B 15 1.693 -4.985 -1.807 1.00 0.00 C ATOM 523 C LEU B 15 1.312 -6.386 -2.278 1.00 0.00 C ATOM 524 O LEU B 15 2.164 -7.269 -2.235 1.00 0.00 O ATOM 525 CB LEU B 15 1.143 -4.695 -0.399 1.00 0.00 C ATOM 526 CG LEU B 15 2.098 -3.800 0.405 1.00 0.00 C ATOM 527 CD1 LEU B 15 1.382 -3.180 1.603 1.00 0.00 C ATOM 528 CD2 LEU B 15 3.279 -4.624 0.922 1.00 0.00 C ATOM 0 H LEU B 15 0.530 -3.344 -2.377 1.00 0.00 H new ATOM 0 HA LEU B 15 2.782 -4.963 -1.766 1.00 0.00 H new ATOM 0 HB2 LEU B 15 0.170 -4.210 -0.480 1.00 0.00 H new ATOM 0 HB3 LEU B 15 0.988 -5.634 0.133 1.00 0.00 H new ATOM 0 HG LEU B 15 2.450 -3.009 -0.257 1.00 0.00 H new ATOM 0 HD11 LEU B 15 2.078 -2.550 2.157 1.00 0.00 H new ATOM 0 HD12 LEU B 15 0.545 -2.575 1.254 1.00 0.00 H new ATOM 0 HD13 LEU B 15 1.011 -3.971 2.254 1.00 0.00 H new ATOM 0 HD21 LEU B 15 3.950 -3.981 1.491 1.00 0.00 H new ATOM 0 HD22 LEU B 15 2.911 -5.423 1.565 1.00 0.00 H new ATOM 0 HD23 LEU B 15 3.818 -5.056 0.079 1.00 0.00 H new ATOM 540 N TYR B 16 0.102 -6.609 -2.797 1.00 0.00 N ATOM 541 CA TYR B 16 -0.249 -7.903 -3.398 1.00 0.00 C ATOM 542 C TYR B 16 0.617 -8.217 -4.632 1.00 0.00 C ATOM 543 O TYR B 16 1.109 -9.335 -4.771 1.00 0.00 O ATOM 544 CB TYR B 16 -1.748 -7.945 -3.727 1.00 0.00 C ATOM 545 CG TYR B 16 -2.640 -8.056 -2.501 1.00 0.00 C ATOM 546 CD1 TYR B 16 -2.433 -9.097 -1.573 1.00 0.00 C ATOM 547 CD2 TYR B 16 -3.674 -7.123 -2.282 1.00 0.00 C ATOM 548 CE1 TYR B 16 -3.222 -9.177 -0.411 1.00 0.00 C ATOM 549 CE2 TYR B 16 -4.473 -7.205 -1.126 1.00 0.00 C ATOM 550 CZ TYR B 16 -4.243 -8.230 -0.181 1.00 0.00 C ATOM 551 OH TYR B 16 -5.003 -8.316 0.946 1.00 0.00 O ATOM 0 H TYR B 16 -0.648 -5.918 -2.815 1.00 0.00 H new ATOM 0 HA TYR B 16 -0.038 -8.685 -2.668 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -2.015 -7.044 -4.279 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -1.943 -8.792 -4.385 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -1.666 -9.835 -1.755 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -3.854 -6.341 -3.005 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -3.046 -9.965 0.307 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -5.261 -6.485 -0.962 1.00 0.00 H new ATOM 0 HH TYR B 16 -5.660 -7.589 0.954 1.00 0.00 H new ATOM 561 N LEU B 17 0.910 -7.228 -5.479 1.00 0.00 N ATOM 562 CA LEU B 17 1.767 -7.396 -6.664 1.00 0.00 C ATOM 563 C LEU B 17 3.266 -7.616 -6.340 1.00 0.00 C ATOM 564 O LEU B 17 4.031 -7.989 -7.231 1.00 0.00 O ATOM 565 CB LEU B 17 1.528 -6.203 -7.611 1.00 0.00 C ATOM 566 CG LEU B 17 0.124 -6.193 -8.255 1.00 0.00 C ATOM 567 CD1 LEU B 17 -0.128 -4.866 -8.973 1.00 0.00 C ATOM 568 CD2 LEU B 17 -0.060 -7.317 -9.278 1.00 0.00 C ATOM 0 H LEU B 17 0.558 -6.278 -5.364 1.00 0.00 H new ATOM 0 HA LEU B 17 1.481 -8.323 -7.161 1.00 0.00 H new ATOM 0 HB2 LEU B 17 1.670 -5.276 -7.056 1.00 0.00 H new ATOM 0 HB3 LEU B 17 2.280 -6.221 -8.400 1.00 0.00 H new ATOM 0 HG LEU B 17 -0.583 -6.337 -7.438 1.00 0.00 H new ATOM 0 HD11 LEU B 17 -1.122 -4.877 -9.420 1.00 0.00 H new ATOM 0 HD12 LEU B 17 -0.062 -4.047 -8.257 1.00 0.00 H new ATOM 0 HD13 LEU B 17 0.620 -4.727 -9.754 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -1.064 -7.264 -9.700 1.00 0.00 H new ATOM 0 HD22 LEU B 17 0.675 -7.207 -10.075 1.00 0.00 H new ATOM 0 HD23 LEU B 17 0.077 -8.281 -8.788 1.00 0.00 H new ATOM 580 N VAL B 18 3.680 -7.446 -5.078 1.00 0.00 N ATOM 581 CA VAL B 18 5.041 -7.729 -4.561 1.00 0.00 C ATOM 582 C VAL B 18 5.084 -8.997 -3.693 1.00 0.00 C ATOM 583 O VAL B 18 6.020 -9.791 -3.797 1.00 0.00 O ATOM 584 CB VAL B 18 5.562 -6.493 -3.794 1.00 0.00 C ATOM 585 CG1 VAL B 18 6.845 -6.712 -2.985 1.00 0.00 C ATOM 586 CG2 VAL B 18 5.865 -5.376 -4.794 1.00 0.00 C ATOM 0 H VAL B 18 3.056 -7.093 -4.353 1.00 0.00 H new ATOM 0 HA VAL B 18 5.698 -7.926 -5.408 1.00 0.00 H new ATOM 0 HB VAL B 18 4.769 -6.251 -3.087 1.00 0.00 H new ATOM 0 HG11 VAL B 18 7.124 -5.784 -2.486 1.00 0.00 H new ATOM 0 HG12 VAL B 18 6.676 -7.488 -2.239 1.00 0.00 H new ATOM 0 HG13 VAL B 18 7.649 -7.020 -3.654 1.00 0.00 H new ATOM 0 HG21 VAL B 18 6.233 -4.500 -4.260 1.00 0.00 H new ATOM 0 HG22 VAL B 18 6.623 -5.716 -5.500 1.00 0.00 H new ATOM 0 HG23 VAL B 18 4.955 -5.115 -5.335 1.00 0.00 H new ATOM 596 N CYS B 19 4.071 -9.198 -2.850 1.00 0.00 N ATOM 597 CA CYS B 19 4.022 -10.232 -1.809 1.00 0.00 C ATOM 598 C CYS B 19 3.289 -11.525 -2.230 1.00 0.00 C ATOM 599 O CYS B 19 3.632 -12.612 -1.756 1.00 0.00 O ATOM 600 CB CYS B 19 3.363 -9.600 -0.573 1.00 0.00 C ATOM 601 SG CYS B 19 3.549 -10.505 0.988 1.00 0.00 S ATOM 0 H CYS B 19 3.228 -8.624 -2.872 1.00 0.00 H new ATOM 0 HA CYS B 19 5.041 -10.558 -1.601 1.00 0.00 H new ATOM 0 HB2 CYS B 19 3.775 -8.600 -0.440 1.00 0.00 H new ATOM 0 HB3 CYS B 19 2.298 -9.482 -0.775 1.00 0.00 H new ATOM 606 N GLY B 20 2.294 -11.433 -3.121 1.00 0.00 N ATOM 607 CA GLY B 20 1.515 -12.572 -3.622 1.00 0.00 C ATOM 608 C GLY B 20 0.228 -12.139 -4.334 1.00 0.00 C ATOM 609 O GLY B 20 -0.660 -11.536 -3.727 1.00 0.00 O ATOM 0 H GLY B 20 2.001 -10.543 -3.523 1.00 0.00 H new ATOM 0 HA2 GLY B 20 2.129 -13.152 -4.311 1.00 0.00 H new ATOM 0 HA3 GLY B 20 1.262 -13.229 -2.790 1.00 0.00 H new