USER MOD reduce.3.24.130724 H: found=0, std=0, add=301, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 294 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 11 CYS SG : rot 180:sc= -0.433 USER MOD Set 1.2: A 14 HIS :FLIP no HE2:sc= -0.0542 F(o=-5.3,f=-3.8) USER MOD Set 1.3: A 30 THR OG1 : rot 46:sc= 0.276 USER MOD Set 1.4: A 31 CYS SG : rot -50:sc= -0.0334 USER MOD Set 1.5: A 34 CYS SG : rot 41:sc= -3.51 USER MOD Set 2.1: A 23 CYS SG : rot -158:sc= -1.1! USER MOD Set 2.2: A 26 CYS SG : rot -17:sc= -0.84! USER MOD Set 2.3: A 40 HIS : no HD1:sc= -0.0149 X(o=-3.4,f=-3.8) USER MOD Set 2.4: A 43 CYS SG : rot 140:sc= -1.46 USER MOD Single : A 10 MET CE :methyl 144:sc= -1.34 (180deg=-3.23!) USER MOD Single : A 12 LYS NZ :NH3+ 158:sc= -0.0434 (180deg=-0.298) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= -0.0227 K(o=-0.023,f=-0.9) USER MOD Single : A 22 TYR OH : rot 180:sc= -1.05 USER MOD Single : A 25 THR OG1 : rot -130:sc= -1.25 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 MET CE :methyl -114:sc= -3.83! (180deg=-8.4!) USER MOD Single : A 35 LYS NZ :NH3+ -143:sc= -0.438 (180deg=-2.49!) USER MOD Single : A 41 LYS NZ :NH3+ -121:sc=-0.00871 (180deg=-0.585) USER MOD ----------------------------------------------------------------- ATOM 97 N MET A 10 12.248 -2.690 2.173 1.00 0.00 N ATOM 98 CA MET A 10 12.646 -1.393 2.706 1.00 0.00 C ATOM 99 C MET A 10 11.629 -0.318 2.336 1.00 0.00 C ATOM 100 O MET A 10 11.019 -0.368 1.267 1.00 0.00 O ATOM 101 CB MET A 10 14.030 -1.005 2.181 1.00 0.00 C ATOM 102 CG MET A 10 15.174 -1.611 2.977 1.00 0.00 C ATOM 103 SD MET A 10 15.698 -0.563 4.347 1.00 0.00 S ATOM 104 CE MET A 10 14.479 -0.992 5.587 1.00 0.00 C ATOM 0 HA MET A 10 12.686 -1.471 3.792 1.00 0.00 H new ATOM 0 HB2 MET A 10 14.116 -1.319 1.141 1.00 0.00 H new ATOM 0 HB3 MET A 10 14.124 0.081 2.195 1.00 0.00 H new ATOM 0 HG2 MET A 10 14.867 -2.583 3.364 1.00 0.00 H new ATOM 0 HG3 MET A 10 16.021 -1.785 2.313 1.00 0.00 H new ATOM 0 HE1 MET A 10 14.946 -0.991 6.572 1.00 0.00 H new ATOM 0 HE2 MET A 10 13.669 -0.263 5.568 1.00 0.00 H new ATOM 0 HE3 MET A 10 14.079 -1.984 5.376 1.00 0.00 H new ATOM 114 N CYS A 11 11.452 0.654 3.225 1.00 0.00 N ATOM 115 CA CYS A 11 10.508 1.741 2.992 1.00 0.00 C ATOM 116 C CYS A 11 11.214 2.956 2.397 1.00 0.00 C ATOM 117 O CYS A 11 12.360 3.251 2.738 1.00 0.00 O ATOM 118 CB CYS A 11 9.814 2.130 4.299 1.00 0.00 C ATOM 119 SG CYS A 11 8.484 3.358 4.097 1.00 0.00 S ATOM 0 H CYS A 11 11.950 0.711 4.113 1.00 0.00 H new ATOM 0 HA CYS A 11 9.759 1.393 2.280 1.00 0.00 H new ATOM 0 HB2 CYS A 11 9.399 1.233 4.759 1.00 0.00 H new ATOM 0 HB3 CYS A 11 10.559 2.527 4.989 1.00 0.00 H new ATOM 0 HG CYS A 11 7.957 3.621 5.256 1.00 0.00 H new ATOM 124 N LYS A 12 10.522 3.658 1.506 1.00 0.00 N ATOM 125 CA LYS A 12 11.080 4.842 0.864 1.00 0.00 C ATOM 126 C LYS A 12 10.917 6.071 1.753 1.00 0.00 C ATOM 127 O LYS A 12 10.929 7.202 1.270 1.00 0.00 O ATOM 128 CB LYS A 12 10.401 5.083 -0.486 1.00 0.00 C ATOM 129 CG LYS A 12 10.710 4.015 -1.521 1.00 0.00 C ATOM 130 CD LYS A 12 11.925 4.382 -2.357 1.00 0.00 C ATOM 131 CE LYS A 12 13.191 3.739 -1.812 1.00 0.00 C ATOM 132 NZ LYS A 12 13.191 2.263 -2.007 1.00 0.00 N ATOM 0 H LYS A 12 9.573 3.427 1.212 1.00 0.00 H new ATOM 0 HA LYS A 12 12.144 4.670 0.703 1.00 0.00 H new ATOM 0 HB2 LYS A 12 9.322 5.132 -0.337 1.00 0.00 H new ATOM 0 HB3 LYS A 12 10.714 6.053 -0.873 1.00 0.00 H new ATOM 0 HG2 LYS A 12 10.886 3.063 -1.021 1.00 0.00 H new ATOM 0 HG3 LYS A 12 9.847 3.878 -2.173 1.00 0.00 H new ATOM 0 HD2 LYS A 12 11.769 4.064 -3.388 1.00 0.00 H new ATOM 0 HD3 LYS A 12 12.044 5.465 -2.373 1.00 0.00 H new ATOM 0 HE2 LYS A 12 14.060 4.171 -2.308 1.00 0.00 H new ATOM 0 HE3 LYS A 12 13.285 3.965 -0.750 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 14.169 1.909 -1.980 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 12.639 1.813 -1.249 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 12.765 2.034 -2.928 1.00 0.00 H new ATOM 146 N GLU A 13 10.767 5.839 3.054 1.00 0.00 N ATOM 147 CA GLU A 13 10.603 6.928 4.009 1.00 0.00 C ATOM 148 C GLU A 13 11.506 6.728 5.223 1.00 0.00 C ATOM 149 O GLU A 13 12.037 7.689 5.781 1.00 0.00 O ATOM 150 CB GLU A 13 9.143 7.028 4.456 1.00 0.00 C ATOM 151 CG GLU A 13 8.298 7.935 3.578 1.00 0.00 C ATOM 152 CD GLU A 13 8.628 9.403 3.767 1.00 0.00 C ATOM 153 OE1 GLU A 13 9.810 9.719 4.015 1.00 0.00 O ATOM 154 OE2 GLU A 13 7.703 10.236 3.668 1.00 0.00 O ATOM 0 H GLU A 13 10.756 4.908 3.470 1.00 0.00 H new ATOM 0 HA GLU A 13 10.889 7.857 3.515 1.00 0.00 H new ATOM 0 HB2 GLU A 13 8.704 6.030 4.461 1.00 0.00 H new ATOM 0 HB3 GLU A 13 9.110 7.396 5.482 1.00 0.00 H new ATOM 0 HG2 GLU A 13 8.448 7.665 2.533 1.00 0.00 H new ATOM 0 HG3 GLU A 13 7.244 7.772 3.802 1.00 0.00 H new ATOM 161 N HIS A 14 11.675 5.473 5.626 1.00 0.00 N ATOM 162 CA HIS A 14 12.514 5.146 6.774 1.00 0.00 C ATOM 163 C HIS A 14 13.803 4.463 6.328 1.00 0.00 C ATOM 164 O HIS A 14 13.985 4.172 5.146 1.00 0.00 O ATOM 165 CB HIS A 14 11.755 4.242 7.746 1.00 0.00 C ATOM 166 CG HIS A 14 10.526 4.878 8.319 1.00 0.00 C ATOM 167 ND1 HIS A 14 10.276 5.364 9.558 1.00 0.00 N flip ATOM 168 CD2 HIS A 14 9.370 5.072 7.593 1.00 0.00 C flip ATOM 169 CE1 HIS A 14 8.987 5.838 9.556 1.00 0.00 C flip ATOM 170 NE2 HIS A 14 8.463 5.650 8.359 1.00 0.00 N flip ATOM 0 H HIS A 14 11.243 4.666 5.176 1.00 0.00 H new ATOM 0 HA HIS A 14 12.772 6.076 7.280 1.00 0.00 H new ATOM 0 HB2 HIS A 14 11.473 3.324 7.231 1.00 0.00 H new ATOM 0 HB3 HIS A 14 12.421 3.958 8.561 1.00 0.00 H new ATOM 0 HD1 HIS A 14 10.924 5.376 10.346 1.00 0.00 H new ATOM 0 HD2 HIS A 14 9.228 4.794 6.559 1.00 0.00 H new ATOM 0 HE1 HIS A 14 8.484 6.291 10.397 1.00 0.00 H new ATOM 178 N GLU A 15 14.695 4.212 7.281 1.00 0.00 N ATOM 179 CA GLU A 15 15.968 3.565 6.985 1.00 0.00 C ATOM 180 C GLU A 15 16.066 2.211 7.683 1.00 0.00 C ATOM 181 O GLU A 15 16.421 1.207 7.066 1.00 0.00 O ATOM 182 CB GLU A 15 17.132 4.459 7.416 1.00 0.00 C ATOM 183 CG GLU A 15 17.111 4.817 8.892 1.00 0.00 C ATOM 184 CD GLU A 15 17.799 3.776 9.754 1.00 0.00 C ATOM 185 OE1 GLU A 15 18.635 3.020 9.216 1.00 0.00 O ATOM 186 OE2 GLU A 15 17.503 3.719 10.966 1.00 0.00 O ATOM 0 H GLU A 15 14.560 4.447 8.264 1.00 0.00 H new ATOM 0 HA GLU A 15 16.023 3.404 5.908 1.00 0.00 H new ATOM 0 HB2 GLU A 15 18.071 3.955 7.187 1.00 0.00 H new ATOM 0 HB3 GLU A 15 17.111 5.377 6.828 1.00 0.00 H new ATOM 0 HG2 GLU A 15 17.598 5.782 9.035 1.00 0.00 H new ATOM 0 HG3 GLU A 15 16.078 4.930 9.220 1.00 0.00 H new ATOM 193 N ASP A 16 15.749 2.194 8.973 1.00 0.00 N ATOM 194 CA ASP A 16 15.801 0.965 9.756 1.00 0.00 C ATOM 195 C ASP A 16 14.438 0.280 9.784 1.00 0.00 C ATOM 196 O ASP A 16 14.350 -0.947 9.819 1.00 0.00 O ATOM 197 CB ASP A 16 16.265 1.263 11.183 1.00 0.00 C ATOM 198 CG ASP A 16 17.771 1.181 11.331 1.00 0.00 C ATOM 199 OD1 ASP A 16 18.408 0.467 10.529 1.00 0.00 O ATOM 200 OD2 ASP A 16 18.314 1.830 12.250 1.00 0.00 O ATOM 0 H ASP A 16 15.453 3.017 9.498 1.00 0.00 H new ATOM 0 HA ASP A 16 16.516 0.292 9.283 1.00 0.00 H new ATOM 0 HB2 ASP A 16 15.928 2.259 11.471 1.00 0.00 H new ATOM 0 HB3 ASP A 16 15.796 0.557 11.869 1.00 0.00 H new ATOM 205 N GLU A 17 13.378 1.082 9.768 1.00 0.00 N ATOM 206 CA GLU A 17 12.020 0.553 9.793 1.00 0.00 C ATOM 207 C GLU A 17 11.721 -0.240 8.524 1.00 0.00 C ATOM 208 O GLU A 17 11.528 0.333 7.451 1.00 0.00 O ATOM 209 CB GLU A 17 11.008 1.690 9.948 1.00 0.00 C ATOM 210 CG GLU A 17 11.210 2.518 11.206 1.00 0.00 C ATOM 211 CD GLU A 17 11.299 1.666 12.457 1.00 0.00 C ATOM 212 OE1 GLU A 17 10.253 1.141 12.893 1.00 0.00 O ATOM 213 OE2 GLU A 17 12.414 1.524 13.000 1.00 0.00 O ATOM 0 H GLU A 17 13.434 2.100 9.738 1.00 0.00 H new ATOM 0 HA GLU A 17 11.935 -0.118 10.648 1.00 0.00 H new ATOM 0 HB2 GLU A 17 11.073 2.344 9.078 1.00 0.00 H new ATOM 0 HB3 GLU A 17 10.002 1.271 9.957 1.00 0.00 H new ATOM 0 HG2 GLU A 17 12.122 3.107 11.106 1.00 0.00 H new ATOM 0 HG3 GLU A 17 10.385 3.223 11.309 1.00 0.00 H new ATOM 220 N LYS A 18 11.685 -1.562 8.653 1.00 0.00 N ATOM 221 CA LYS A 18 11.410 -2.435 7.518 1.00 0.00 C ATOM 222 C LYS A 18 9.929 -2.402 7.153 1.00 0.00 C ATOM 223 O LYS A 18 9.101 -1.919 7.926 1.00 0.00 O ATOM 224 CB LYS A 18 11.836 -3.870 7.837 1.00 0.00 C ATOM 225 CG LYS A 18 13.255 -4.194 7.403 1.00 0.00 C ATOM 226 CD LYS A 18 14.269 -3.771 8.452 1.00 0.00 C ATOM 227 CE LYS A 18 15.640 -4.369 8.175 1.00 0.00 C ATOM 228 NZ LYS A 18 16.735 -3.528 8.731 1.00 0.00 N ATOM 0 H LYS A 18 11.843 -2.053 9.533 1.00 0.00 H new ATOM 0 HA LYS A 18 11.985 -2.073 6.665 1.00 0.00 H new ATOM 0 HB2 LYS A 18 11.746 -4.037 8.910 1.00 0.00 H new ATOM 0 HB3 LYS A 18 11.149 -4.561 7.349 1.00 0.00 H new ATOM 0 HG2 LYS A 18 13.345 -5.265 7.220 1.00 0.00 H new ATOM 0 HG3 LYS A 18 13.472 -3.690 6.461 1.00 0.00 H new ATOM 0 HD2 LYS A 18 14.342 -2.684 8.471 1.00 0.00 H new ATOM 0 HD3 LYS A 18 13.926 -4.085 9.438 1.00 0.00 H new ATOM 0 HE2 LYS A 18 15.694 -5.368 8.607 1.00 0.00 H new ATOM 0 HE3 LYS A 18 15.777 -4.479 7.099 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 17.653 -3.970 8.521 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 16.699 -2.582 8.300 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 16.619 -3.444 9.761 1.00 0.00 H new ATOM 242 N ILE A 19 9.604 -2.919 5.973 1.00 0.00 N ATOM 243 CA ILE A 19 8.223 -2.951 5.509 1.00 0.00 C ATOM 244 C ILE A 19 7.377 -3.888 6.363 1.00 0.00 C ATOM 245 O ILE A 19 7.731 -5.048 6.566 1.00 0.00 O ATOM 246 CB ILE A 19 8.134 -3.395 4.037 1.00 0.00 C ATOM 247 CG1 ILE A 19 8.981 -2.478 3.152 1.00 0.00 C ATOM 248 CG2 ILE A 19 6.686 -3.399 3.571 1.00 0.00 C ATOM 249 CD1 ILE A 19 8.552 -1.029 3.199 1.00 0.00 C ATOM 0 H ILE A 19 10.278 -3.321 5.321 1.00 0.00 H new ATOM 0 HA ILE A 19 7.837 -1.935 5.598 1.00 0.00 H new ATOM 0 HB ILE A 19 8.524 -4.409 3.956 1.00 0.00 H new ATOM 0 HG12 ILE A 19 10.024 -2.550 3.461 1.00 0.00 H new ATOM 0 HG13 ILE A 19 8.929 -2.831 2.122 1.00 0.00 H new ATOM 0 HG21 ILE A 19 6.640 -3.715 2.529 1.00 0.00 H new ATOM 0 HG22 ILE A 19 6.108 -4.089 4.185 1.00 0.00 H new ATOM 0 HG23 ILE A 19 6.271 -2.395 3.664 1.00 0.00 H new ATOM 0 HD11 ILE A 19 9.196 -0.438 2.548 1.00 0.00 H new ATOM 0 HD12 ILE A 19 7.519 -0.944 2.861 1.00 0.00 H new ATOM 0 HD13 ILE A 19 8.631 -0.659 4.221 1.00 0.00 H new ATOM 261 N ASN A 20 6.255 -3.376 6.860 1.00 0.00 N ATOM 262 CA ASN A 20 5.357 -4.168 7.692 1.00 0.00 C ATOM 263 C ASN A 20 4.022 -4.395 6.989 1.00 0.00 C ATOM 264 O ASN A 20 3.498 -5.509 6.974 1.00 0.00 O ATOM 265 CB ASN A 20 5.126 -3.473 9.035 1.00 0.00 C ATOM 266 CG ASN A 20 6.354 -3.511 9.924 1.00 0.00 C ATOM 267 OD1 ASN A 20 7.115 -4.479 9.910 1.00 0.00 O ATOM 268 ND2 ASN A 20 6.553 -2.455 10.705 1.00 0.00 N ATOM 0 H ASN A 20 5.947 -2.417 6.701 1.00 0.00 H new ATOM 0 HA ASN A 20 5.825 -5.137 7.867 1.00 0.00 H new ATOM 0 HB2 ASN A 20 4.839 -2.436 8.860 1.00 0.00 H new ATOM 0 HB3 ASN A 20 4.293 -3.951 9.550 1.00 0.00 H new ATOM 0 HD21 ASN A 20 7.362 -2.425 11.325 1.00 0.00 H new ATOM 0 HD22 ASN A 20 5.897 -1.675 10.684 1.00 0.00 H new ATOM 275 N ILE A 21 3.478 -3.331 6.407 1.00 0.00 N ATOM 276 CA ILE A 21 2.206 -3.415 5.701 1.00 0.00 C ATOM 277 C ILE A 21 2.365 -3.027 4.234 1.00 0.00 C ATOM 278 O ILE A 21 3.426 -2.563 3.816 1.00 0.00 O ATOM 279 CB ILE A 21 1.142 -2.508 6.348 1.00 0.00 C ATOM 280 CG1 ILE A 21 1.627 -1.058 6.378 1.00 0.00 C ATOM 281 CG2 ILE A 21 0.816 -2.993 7.752 1.00 0.00 C ATOM 282 CD1 ILE A 21 0.557 -0.071 6.791 1.00 0.00 C ATOM 0 H ILE A 21 3.898 -2.402 6.411 1.00 0.00 H new ATOM 0 HA ILE A 21 1.876 -4.452 5.767 1.00 0.00 H new ATOM 0 HB ILE A 21 0.233 -2.554 5.749 1.00 0.00 H new ATOM 0 HG12 ILE A 21 2.468 -0.979 7.067 1.00 0.00 H new ATOM 0 HG13 ILE A 21 1.998 -0.787 5.390 1.00 0.00 H new ATOM 0 HG21 ILE A 21 0.063 -2.342 8.196 1.00 0.00 H new ATOM 0 HG22 ILE A 21 0.433 -4.012 7.705 1.00 0.00 H new ATOM 0 HG23 ILE A 21 1.719 -2.973 8.363 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.972 0.937 6.790 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -0.275 -0.122 6.089 1.00 0.00 H new ATOM 0 HD13 ILE A 21 0.202 -0.316 7.792 1.00 0.00 H new ATOM 294 N TYR A 22 1.303 -3.217 3.460 1.00 0.00 N ATOM 295 CA TYR A 22 1.324 -2.887 2.039 1.00 0.00 C ATOM 296 C TYR A 22 0.194 -1.925 1.687 1.00 0.00 C ATOM 297 O TYR A 22 -0.955 -2.125 2.082 1.00 0.00 O ATOM 298 CB TYR A 22 1.207 -4.159 1.197 1.00 0.00 C ATOM 299 CG TYR A 22 0.910 -3.894 -0.261 1.00 0.00 C ATOM 300 CD1 TYR A 22 -0.398 -3.809 -0.720 1.00 0.00 C ATOM 301 CD2 TYR A 22 1.939 -3.730 -1.181 1.00 0.00 C ATOM 302 CE1 TYR A 22 -0.675 -3.568 -2.052 1.00 0.00 C ATOM 303 CE2 TYR A 22 1.672 -3.487 -2.515 1.00 0.00 C ATOM 304 CZ TYR A 22 0.364 -3.407 -2.945 1.00 0.00 C ATOM 305 OH TYR A 22 0.094 -3.167 -4.273 1.00 0.00 O ATOM 0 H TYR A 22 0.417 -3.598 3.792 1.00 0.00 H new ATOM 0 HA TYR A 22 2.274 -2.400 1.819 1.00 0.00 H new ATOM 0 HB2 TYR A 22 2.137 -4.722 1.273 1.00 0.00 H new ATOM 0 HB3 TYR A 22 0.419 -4.788 1.611 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -1.214 -3.934 -0.023 1.00 0.00 H new ATOM 0 HD2 TYR A 22 2.964 -3.794 -0.848 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -1.698 -3.506 -2.392 1.00 0.00 H new ATOM 0 HE2 TYR A 22 2.483 -3.360 -3.217 1.00 0.00 H new ATOM 0 HH TYR A 22 0.936 -3.077 -4.767 1.00 0.00 H new ATOM 315 N CYS A 23 0.529 -0.878 0.939 1.00 0.00 N ATOM 316 CA CYS A 23 -0.455 0.117 0.531 1.00 0.00 C ATOM 317 C CYS A 23 -1.181 -0.324 -0.736 1.00 0.00 C ATOM 318 O CYS A 23 -0.616 -1.024 -1.578 1.00 0.00 O ATOM 319 CB CYS A 23 0.223 1.470 0.300 1.00 0.00 C ATOM 320 SG CYS A 23 -0.929 2.880 0.257 1.00 0.00 S ATOM 0 H CYS A 23 1.475 -0.697 0.603 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.188 0.217 1.332 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.956 1.637 1.090 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.772 1.434 -0.641 1.00 0.00 H new ATOM 0 HG CYS A 23 -0.377 3.872 -0.375 1.00 0.00 H new ATOM 325 N LEU A 24 -2.436 0.091 -0.867 1.00 0.00 N ATOM 326 CA LEU A 24 -3.241 -0.260 -2.032 1.00 0.00 C ATOM 327 C LEU A 24 -3.384 0.931 -2.974 1.00 0.00 C ATOM 328 O LEU A 24 -2.956 0.880 -4.127 1.00 0.00 O ATOM 329 CB LEU A 24 -4.623 -0.747 -1.593 1.00 0.00 C ATOM 330 CG LEU A 24 -4.678 -2.145 -0.977 1.00 0.00 C ATOM 331 CD1 LEU A 24 -3.415 -2.426 -0.177 1.00 0.00 C ATOM 332 CD2 LEU A 24 -5.911 -2.292 -0.097 1.00 0.00 C ATOM 0 H LEU A 24 -2.919 0.671 -0.181 1.00 0.00 H new ATOM 0 HA LEU A 24 -2.732 -1.063 -2.566 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -5.023 -0.037 -0.869 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.285 -0.727 -2.459 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.743 -2.874 -1.785 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.472 -3.426 0.254 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.547 -2.363 -0.833 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.320 -1.691 0.622 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -5.934 -3.293 0.333 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -5.876 -1.554 0.704 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -6.807 -2.134 -0.697 1.00 0.00 H new ATOM 344 N THR A 25 -3.988 2.005 -2.474 1.00 0.00 N ATOM 345 CA THR A 25 -4.186 3.210 -3.270 1.00 0.00 C ATOM 346 C THR A 25 -3.034 3.421 -4.245 1.00 0.00 C ATOM 347 O THR A 25 -3.185 3.228 -5.452 1.00 0.00 O ATOM 348 CB THR A 25 -4.322 4.457 -2.377 1.00 0.00 C ATOM 349 OG1 THR A 25 -5.508 4.362 -1.579 1.00 0.00 O ATOM 350 CG2 THR A 25 -4.372 5.723 -3.219 1.00 0.00 C ATOM 0 H THR A 25 -4.348 2.065 -1.522 1.00 0.00 H new ATOM 0 HA THR A 25 -5.111 3.070 -3.830 1.00 0.00 H new ATOM 0 HB THR A 25 -3.449 4.507 -1.726 1.00 0.00 H new ATOM 0 HG1 THR A 25 -6.023 5.192 -1.659 1.00 0.00 H new ATOM 0 HG21 THR A 25 -4.468 6.591 -2.566 1.00 0.00 H new ATOM 0 HG22 THR A 25 -3.456 5.808 -3.803 1.00 0.00 H new ATOM 0 HG23 THR A 25 -5.228 5.679 -3.892 1.00 0.00 H new ATOM 358 N CYS A 26 -1.882 3.817 -3.716 1.00 0.00 N ATOM 359 CA CYS A 26 -0.702 4.054 -4.539 1.00 0.00 C ATOM 360 C CYS A 26 -0.095 2.736 -5.012 1.00 0.00 C ATOM 361 O CYS A 26 0.738 2.715 -5.918 1.00 0.00 O ATOM 362 CB CYS A 26 0.339 4.856 -3.757 1.00 0.00 C ATOM 363 SG CYS A 26 0.749 4.152 -2.127 1.00 0.00 S ATOM 0 H CYS A 26 -1.740 3.981 -2.719 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.009 4.627 -5.414 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.250 4.925 -4.351 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.029 5.873 -3.620 1.00 0.00 H new ATOM 0 HG CYS A 26 -0.170 3.301 -1.778 1.00 0.00 H new ATOM 368 N GLU A 27 -0.519 1.639 -4.392 1.00 0.00 N ATOM 369 CA GLU A 27 -0.017 0.318 -4.749 1.00 0.00 C ATOM 370 C GLU A 27 1.480 0.212 -4.474 1.00 0.00 C ATOM 371 O GLU A 27 2.263 -0.136 -5.358 1.00 0.00 O ATOM 372 CB GLU A 27 -0.297 0.023 -6.224 1.00 0.00 C ATOM 373 CG GLU A 27 -1.683 -0.546 -6.478 1.00 0.00 C ATOM 374 CD GLU A 27 -1.913 -1.864 -5.764 1.00 0.00 C ATOM 375 OE1 GLU A 27 -2.177 -1.839 -4.544 1.00 0.00 O ATOM 376 OE2 GLU A 27 -1.828 -2.920 -6.425 1.00 0.00 O ATOM 0 H GLU A 27 -1.209 1.639 -3.640 1.00 0.00 H new ATOM 0 HA GLU A 27 -0.535 -0.417 -4.134 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -0.180 0.942 -6.798 1.00 0.00 H new ATOM 0 HB3 GLU A 27 0.449 -0.681 -6.593 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -2.433 0.175 -6.152 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -1.822 -0.689 -7.550 1.00 0.00 H new ATOM 383 N VAL A 28 1.872 0.516 -3.241 1.00 0.00 N ATOM 384 CA VAL A 28 3.275 0.455 -2.847 1.00 0.00 C ATOM 385 C VAL A 28 3.427 -0.107 -1.438 1.00 0.00 C ATOM 386 O VAL A 28 2.750 0.313 -0.499 1.00 0.00 O ATOM 387 CB VAL A 28 3.935 1.845 -2.907 1.00 0.00 C ATOM 388 CG1 VAL A 28 3.403 2.639 -4.091 1.00 0.00 C ATOM 389 CG2 VAL A 28 3.710 2.599 -1.605 1.00 0.00 C ATOM 0 H VAL A 28 1.238 0.807 -2.497 1.00 0.00 H new ATOM 0 HA VAL A 28 3.774 -0.207 -3.555 1.00 0.00 H new ATOM 0 HB VAL A 28 5.008 1.712 -3.042 1.00 0.00 H new ATOM 0 HG11 VAL A 28 3.881 3.618 -4.117 1.00 0.00 H new ATOM 0 HG12 VAL A 28 3.621 2.104 -5.015 1.00 0.00 H new ATOM 0 HG13 VAL A 28 2.325 2.764 -3.990 1.00 0.00 H new ATOM 0 HG21 VAL A 28 4.183 3.579 -1.666 1.00 0.00 H new ATOM 0 HG22 VAL A 28 2.640 2.723 -1.436 1.00 0.00 H new ATOM 0 HG23 VAL A 28 4.145 2.036 -0.779 1.00 0.00 H new ATOM 399 N PRO A 29 4.337 -1.080 -1.285 1.00 0.00 N ATOM 400 CA PRO A 29 4.600 -1.721 0.007 1.00 0.00 C ATOM 401 C PRO A 29 5.294 -0.783 0.989 1.00 0.00 C ATOM 402 O PRO A 29 6.514 -0.826 1.148 1.00 0.00 O ATOM 403 CB PRO A 29 5.519 -2.889 -0.357 1.00 0.00 C ATOM 404 CG PRO A 29 6.186 -2.467 -1.621 1.00 0.00 C ATOM 405 CD PRO A 29 5.179 -1.630 -2.360 1.00 0.00 C ATOM 0 HA PRO A 29 3.680 -2.024 0.506 1.00 0.00 H new ATOM 0 HB2 PRO A 29 6.248 -3.079 0.431 1.00 0.00 H new ATOM 0 HB3 PRO A 29 4.953 -3.810 -0.497 1.00 0.00 H new ATOM 0 HG2 PRO A 29 7.091 -1.896 -1.413 1.00 0.00 H new ATOM 0 HG3 PRO A 29 6.484 -3.332 -2.213 1.00 0.00 H new ATOM 0 HD2 PRO A 29 5.659 -0.840 -2.938 1.00 0.00 H new ATOM 0 HD3 PRO A 29 4.596 -2.228 -3.061 1.00 0.00 H new ATOM 413 N THR A 30 4.509 0.065 1.646 1.00 0.00 N ATOM 414 CA THR A 30 5.048 1.015 2.611 1.00 0.00 C ATOM 415 C THR A 30 4.680 0.618 4.037 1.00 0.00 C ATOM 416 O THR A 30 3.669 -0.046 4.266 1.00 0.00 O ATOM 417 CB THR A 30 4.538 2.443 2.340 1.00 0.00 C ATOM 418 OG1 THR A 30 5.116 3.356 3.280 1.00 0.00 O ATOM 419 CG2 THR A 30 3.021 2.502 2.433 1.00 0.00 C ATOM 0 H THR A 30 3.497 0.113 1.527 1.00 0.00 H new ATOM 0 HA THR A 30 6.132 0.998 2.500 1.00 0.00 H new ATOM 0 HB THR A 30 4.835 2.726 1.330 1.00 0.00 H new ATOM 0 HG1 THR A 30 6.077 3.179 3.360 1.00 0.00 H new ATOM 0 HG21 THR A 30 2.684 3.520 2.238 1.00 0.00 H new ATOM 0 HG22 THR A 30 2.585 1.828 1.696 1.00 0.00 H new ATOM 0 HG23 THR A 30 2.706 2.200 3.432 1.00 0.00 H new ATOM 427 N CYS A 31 5.506 1.030 4.993 1.00 0.00 N ATOM 428 CA CYS A 31 5.268 0.718 6.397 1.00 0.00 C ATOM 429 C CYS A 31 3.968 1.354 6.882 1.00 0.00 C ATOM 430 O CYS A 31 3.277 2.035 6.124 1.00 0.00 O ATOM 431 CB CYS A 31 6.438 1.205 7.254 1.00 0.00 C ATOM 432 SG CYS A 31 6.457 3.005 7.533 1.00 0.00 S ATOM 0 H CYS A 31 6.347 1.581 4.821 1.00 0.00 H new ATOM 0 HA CYS A 31 5.181 -0.364 6.494 1.00 0.00 H new ATOM 0 HB2 CYS A 31 6.403 0.699 8.219 1.00 0.00 H new ATOM 0 HB3 CYS A 31 7.372 0.913 6.774 1.00 0.00 H new ATOM 0 HG CYS A 31 6.324 3.622 6.396 1.00 0.00 H new ATOM 437 N SER A 32 3.642 1.126 8.150 1.00 0.00 N ATOM 438 CA SER A 32 2.424 1.673 8.737 1.00 0.00 C ATOM 439 C SER A 32 2.648 3.103 9.218 1.00 0.00 C ATOM 440 O SER A 32 1.791 3.970 9.042 1.00 0.00 O ATOM 441 CB SER A 32 1.957 0.798 9.901 1.00 0.00 C ATOM 442 OG SER A 32 0.586 1.019 10.186 1.00 0.00 O ATOM 0 H SER A 32 4.204 0.566 8.791 1.00 0.00 H new ATOM 0 HA SER A 32 1.652 1.684 7.968 1.00 0.00 H new ATOM 0 HB2 SER A 32 2.117 -0.252 9.658 1.00 0.00 H new ATOM 0 HB3 SER A 32 2.555 1.015 10.786 1.00 0.00 H new ATOM 0 HG SER A 32 0.311 0.447 10.933 1.00 0.00 H new ATOM 448 N MET A 33 3.805 3.343 9.825 1.00 0.00 N ATOM 449 CA MET A 33 4.143 4.668 10.331 1.00 0.00 C ATOM 450 C MET A 33 3.849 5.740 9.286 1.00 0.00 C ATOM 451 O MET A 33 3.366 6.824 9.613 1.00 0.00 O ATOM 452 CB MET A 33 5.617 4.723 10.735 1.00 0.00 C ATOM 453 CG MET A 33 5.927 3.958 12.012 1.00 0.00 C ATOM 454 SD MET A 33 6.350 2.233 11.703 1.00 0.00 S ATOM 455 CE MET A 33 4.750 1.451 11.897 1.00 0.00 C ATOM 0 H MET A 33 4.525 2.637 9.979 1.00 0.00 H new ATOM 0 HA MET A 33 3.527 4.862 11.209 1.00 0.00 H new ATOM 0 HB2 MET A 33 6.223 4.320 9.924 1.00 0.00 H new ATOM 0 HB3 MET A 33 5.911 5.765 10.865 1.00 0.00 H new ATOM 0 HG2 MET A 33 6.754 4.444 12.530 1.00 0.00 H new ATOM 0 HG3 MET A 33 5.064 4.003 12.676 1.00 0.00 H new ATOM 0 HE1 MET A 33 4.768 0.798 12.770 1.00 0.00 H new ATOM 0 HE2 MET A 33 3.985 2.216 12.031 1.00 0.00 H new ATOM 0 HE3 MET A 33 4.522 0.863 11.008 1.00 0.00 H new ATOM 465 N CYS A 34 4.145 5.430 8.028 1.00 0.00 N ATOM 466 CA CYS A 34 3.913 6.366 6.935 1.00 0.00 C ATOM 467 C CYS A 34 2.420 6.528 6.664 1.00 0.00 C ATOM 468 O CYS A 34 1.972 7.577 6.201 1.00 0.00 O ATOM 469 CB CYS A 34 4.625 5.888 5.668 1.00 0.00 C ATOM 470 SG CYS A 34 6.425 6.162 5.677 1.00 0.00 S ATOM 0 H CYS A 34 4.546 4.537 7.741 1.00 0.00 H new ATOM 0 HA CYS A 34 4.317 7.335 7.227 1.00 0.00 H new ATOM 0 HB2 CYS A 34 4.431 4.824 5.535 1.00 0.00 H new ATOM 0 HB3 CYS A 34 4.195 6.400 4.807 1.00 0.00 H new ATOM 0 HG CYS A 34 6.902 5.876 6.852 1.00 0.00 H new ATOM 475 N LYS A 35 1.655 5.481 6.955 1.00 0.00 N ATOM 476 CA LYS A 35 0.213 5.505 6.745 1.00 0.00 C ATOM 477 C LYS A 35 -0.485 6.290 7.851 1.00 0.00 C ATOM 478 O LYS A 35 -1.310 7.163 7.581 1.00 0.00 O ATOM 479 CB LYS A 35 -0.340 4.079 6.690 1.00 0.00 C ATOM 480 CG LYS A 35 -1.752 3.994 6.137 1.00 0.00 C ATOM 481 CD LYS A 35 -2.790 4.258 7.215 1.00 0.00 C ATOM 482 CE LYS A 35 -2.926 3.073 8.159 1.00 0.00 C ATOM 483 NZ LYS A 35 -3.637 3.443 9.414 1.00 0.00 N ATOM 0 H LYS A 35 2.011 4.605 7.337 1.00 0.00 H new ATOM 0 HA LYS A 35 0.018 6.000 5.794 1.00 0.00 H new ATOM 0 HB2 LYS A 35 0.319 3.466 6.075 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -0.326 3.654 7.694 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -1.872 4.717 5.330 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -1.916 3.006 5.707 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -2.510 5.146 7.782 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -3.754 4.467 6.750 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -3.467 2.270 7.658 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -1.936 2.687 8.403 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -3.213 2.935 10.216 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -3.554 4.468 9.571 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -4.641 3.185 9.333 1.00 0.00 H new ATOM 497 N VAL A 36 -0.148 5.975 9.098 1.00 0.00 N ATOM 498 CA VAL A 36 -0.740 6.652 10.245 1.00 0.00 C ATOM 499 C VAL A 36 -0.133 8.037 10.439 1.00 0.00 C ATOM 500 O VAL A 36 -0.835 8.994 10.766 1.00 0.00 O ATOM 501 CB VAL A 36 -0.552 5.836 11.537 1.00 0.00 C ATOM 502 CG1 VAL A 36 -1.138 4.441 11.378 1.00 0.00 C ATOM 503 CG2 VAL A 36 0.920 5.766 11.913 1.00 0.00 C ATOM 0 H VAL A 36 0.533 5.255 9.339 1.00 0.00 H new ATOM 0 HA VAL A 36 -1.806 6.751 10.039 1.00 0.00 H new ATOM 0 HB VAL A 36 -1.086 6.338 12.344 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -0.996 3.879 12.301 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -2.203 4.517 11.160 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -0.635 3.926 10.559 1.00 0.00 H new ATOM 0 HG21 VAL A 36 1.034 5.186 12.828 1.00 0.00 H new ATOM 0 HG22 VAL A 36 1.479 5.288 11.108 1.00 0.00 H new ATOM 0 HG23 VAL A 36 1.303 6.774 12.072 1.00 0.00 H new ATOM 513 N PHE A 37 1.176 8.137 10.234 1.00 0.00 N ATOM 514 CA PHE A 37 1.879 9.406 10.386 1.00 0.00 C ATOM 515 C PHE A 37 2.211 10.011 9.026 1.00 0.00 C ATOM 516 O PHE A 37 1.825 11.139 8.724 1.00 0.00 O ATOM 517 CB PHE A 37 3.162 9.208 11.197 1.00 0.00 C ATOM 518 CG PHE A 37 2.964 8.395 12.443 1.00 0.00 C ATOM 519 CD1 PHE A 37 2.136 8.848 13.458 1.00 0.00 C ATOM 520 CD2 PHE A 37 3.604 7.176 12.600 1.00 0.00 C ATOM 521 CE1 PHE A 37 1.953 8.101 14.607 1.00 0.00 C ATOM 522 CE2 PHE A 37 3.425 6.425 13.747 1.00 0.00 C ATOM 523 CZ PHE A 37 2.597 6.888 14.751 1.00 0.00 C ATOM 0 H PHE A 37 1.772 7.355 9.962 1.00 0.00 H new ATOM 0 HA PHE A 37 1.223 10.095 10.919 1.00 0.00 H new ATOM 0 HB2 PHE A 37 3.907 8.720 10.569 1.00 0.00 H new ATOM 0 HB3 PHE A 37 3.564 10.184 11.470 1.00 0.00 H new ATOM 0 HD1 PHE A 37 1.628 9.795 13.350 1.00 0.00 H new ATOM 0 HD2 PHE A 37 4.250 6.808 11.817 1.00 0.00 H new ATOM 0 HE1 PHE A 37 1.307 8.466 15.391 1.00 0.00 H new ATOM 0 HE2 PHE A 37 3.932 5.478 13.858 1.00 0.00 H new ATOM 0 HZ PHE A 37 2.454 6.302 15.647 1.00 0.00 H new ATOM 533 N GLY A 38 2.933 9.250 8.207 1.00 0.00 N ATOM 534 CA GLY A 38 3.307 9.727 6.889 1.00 0.00 C ATOM 535 C GLY A 38 2.137 10.331 6.137 1.00 0.00 C ATOM 536 O GLY A 38 1.013 10.352 6.639 1.00 0.00 O ATOM 0 H GLY A 38 3.265 8.312 8.434 1.00 0.00 H new ATOM 0 HA2 GLY A 38 4.096 10.473 6.986 1.00 0.00 H new ATOM 0 HA3 GLY A 38 3.719 8.900 6.310 1.00 0.00 H new ATOM 540 N ILE A 39 2.402 10.826 4.933 1.00 0.00 N ATOM 541 CA ILE A 39 1.362 11.434 4.112 1.00 0.00 C ATOM 542 C ILE A 39 0.441 10.374 3.518 1.00 0.00 C ATOM 543 O ILE A 39 -0.488 10.690 2.774 1.00 0.00 O ATOM 544 CB ILE A 39 1.965 12.273 2.970 1.00 0.00 C ATOM 545 CG1 ILE A 39 2.377 11.368 1.806 1.00 0.00 C ATOM 546 CG2 ILE A 39 3.156 13.074 3.473 1.00 0.00 C ATOM 547 CD1 ILE A 39 3.516 10.431 2.144 1.00 0.00 C ATOM 0 H ILE A 39 3.328 10.818 4.504 1.00 0.00 H new ATOM 0 HA ILE A 39 0.785 12.088 4.766 1.00 0.00 H new ATOM 0 HB ILE A 39 1.208 12.971 2.613 1.00 0.00 H new ATOM 0 HG12 ILE A 39 1.515 10.780 1.490 1.00 0.00 H new ATOM 0 HG13 ILE A 39 2.667 11.989 0.958 1.00 0.00 H new ATOM 0 HG21 ILE A 39 3.571 13.662 2.654 1.00 0.00 H new ATOM 0 HG22 ILE A 39 2.834 13.742 4.272 1.00 0.00 H new ATOM 0 HG23 ILE A 39 3.918 12.393 3.854 1.00 0.00 H new ATOM 0 HD11 ILE A 39 3.755 9.820 1.274 1.00 0.00 H new ATOM 0 HD12 ILE A 39 4.392 11.012 2.431 1.00 0.00 H new ATOM 0 HD13 ILE A 39 3.222 9.785 2.971 1.00 0.00 H new ATOM 559 N HIS A 40 0.704 9.115 3.852 1.00 0.00 N ATOM 560 CA HIS A 40 -0.104 8.007 3.354 1.00 0.00 C ATOM 561 C HIS A 40 -1.385 7.858 4.169 1.00 0.00 C ATOM 562 O HIS A 40 -1.698 6.774 4.661 1.00 0.00 O ATOM 563 CB HIS A 40 0.696 6.705 3.398 1.00 0.00 C ATOM 564 CG HIS A 40 1.724 6.596 2.313 1.00 0.00 C ATOM 565 ND1 HIS A 40 1.489 5.954 1.116 1.00 0.00 N ATOM 566 CD2 HIS A 40 2.996 7.054 2.250 1.00 0.00 C ATOM 567 CE1 HIS A 40 2.573 6.020 0.364 1.00 0.00 C ATOM 568 NE2 HIS A 40 3.502 6.684 1.029 1.00 0.00 N ATOM 0 H HIS A 40 1.470 8.836 4.465 1.00 0.00 H new ATOM 0 HA HIS A 40 -0.375 8.224 2.321 1.00 0.00 H new ATOM 0 HB2 HIS A 40 1.191 6.625 4.366 1.00 0.00 H new ATOM 0 HB3 HIS A 40 0.008 5.863 3.321 1.00 0.00 H new ATOM 0 HD2 HIS A 40 3.516 7.608 3.018 1.00 0.00 H new ATOM 0 HE1 HIS A 40 2.682 5.602 -0.626 1.00 0.00 H new ATOM 0 HE2 HIS A 40 4.442 6.888 0.690 1.00 0.00 H new ATOM 576 N LYS A 41 -2.122 8.955 4.309 1.00 0.00 N ATOM 577 CA LYS A 41 -3.369 8.948 5.064 1.00 0.00 C ATOM 578 C LYS A 41 -4.557 8.661 4.150 1.00 0.00 C ATOM 579 O LYS A 41 -5.459 7.905 4.509 1.00 0.00 O ATOM 580 CB LYS A 41 -3.569 10.291 5.771 1.00 0.00 C ATOM 581 CG LYS A 41 -2.714 10.456 7.015 1.00 0.00 C ATOM 582 CD LYS A 41 -2.819 11.863 7.580 1.00 0.00 C ATOM 583 CE LYS A 41 -1.753 12.778 6.997 1.00 0.00 C ATOM 584 NZ LYS A 41 -2.237 13.490 5.782 1.00 0.00 N ATOM 0 H LYS A 41 -1.877 9.861 3.909 1.00 0.00 H new ATOM 0 HA LYS A 41 -3.308 8.157 5.811 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -3.340 11.097 5.074 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -4.619 10.395 6.045 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -3.026 9.735 7.771 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -1.674 10.236 6.775 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -3.807 12.270 7.365 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -2.718 11.829 8.665 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -1.450 13.507 7.748 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -0.869 12.192 6.746 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -1.624 13.256 4.975 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -3.212 13.196 5.573 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -2.213 14.516 5.948 1.00 0.00 H new ATOM 598 N ALA A 42 -4.548 9.267 2.968 1.00 0.00 N ATOM 599 CA ALA A 42 -5.622 9.073 2.002 1.00 0.00 C ATOM 600 C ALA A 42 -5.412 7.796 1.196 1.00 0.00 C ATOM 601 O ALA A 42 -5.775 7.724 0.021 1.00 0.00 O ATOM 602 CB ALA A 42 -5.721 10.275 1.074 1.00 0.00 C ATOM 0 H ALA A 42 -3.809 9.897 2.656 1.00 0.00 H new ATOM 0 HA ALA A 42 -6.558 8.974 2.552 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -6.527 10.116 0.358 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -5.927 11.171 1.660 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -4.780 10.400 0.539 1.00 0.00 H new ATOM 608 N CYS A 43 -4.822 6.790 1.833 1.00 0.00 N ATOM 609 CA CYS A 43 -4.561 5.515 1.175 1.00 0.00 C ATOM 610 C CYS A 43 -5.260 4.373 1.907 1.00 0.00 C ATOM 611 O CYS A 43 -6.007 4.598 2.859 1.00 0.00 O ATOM 612 CB CYS A 43 -3.056 5.249 1.110 1.00 0.00 C ATOM 613 SG CYS A 43 -2.194 6.171 -0.203 1.00 0.00 S ATOM 0 H CYS A 43 -4.515 6.833 2.805 1.00 0.00 H new ATOM 0 HA CYS A 43 -4.957 5.570 0.161 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -2.611 5.505 2.071 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -2.893 4.182 0.957 1.00 0.00 H new ATOM 0 HG CYS A 43 -1.050 6.596 0.245 1.00 0.00 H new ATOM 618 N GLU A 44 -5.011 3.148 1.455 1.00 0.00 N ATOM 619 CA GLU A 44 -5.616 1.971 2.067 1.00 0.00 C ATOM 620 C GLU A 44 -4.604 0.834 2.178 1.00 0.00 C ATOM 621 O GLU A 44 -4.238 0.215 1.179 1.00 0.00 O ATOM 622 CB GLU A 44 -6.828 1.512 1.253 1.00 0.00 C ATOM 623 CG GLU A 44 -8.125 2.193 1.658 1.00 0.00 C ATOM 624 CD GLU A 44 -9.338 1.306 1.451 1.00 0.00 C ATOM 625 OE1 GLU A 44 -9.283 0.123 1.847 1.00 0.00 O ATOM 626 OE2 GLU A 44 -10.343 1.796 0.894 1.00 0.00 O ATOM 0 H GLU A 44 -4.395 2.945 0.668 1.00 0.00 H new ATOM 0 HA GLU A 44 -5.943 2.242 3.071 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -6.640 1.705 0.197 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -6.943 0.434 1.364 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -8.067 2.484 2.707 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -8.246 3.109 1.080 1.00 0.00 H new ATOM 633 N VAL A 45 -4.156 0.565 3.400 1.00 0.00 N ATOM 634 CA VAL A 45 -3.187 -0.497 3.643 1.00 0.00 C ATOM 635 C VAL A 45 -3.877 -1.775 4.105 1.00 0.00 C ATOM 636 O VAL A 45 -4.894 -1.729 4.797 1.00 0.00 O ATOM 637 CB VAL A 45 -2.147 -0.078 4.698 1.00 0.00 C ATOM 638 CG1 VAL A 45 -1.314 1.090 4.192 1.00 0.00 C ATOM 639 CG2 VAL A 45 -2.832 0.275 6.010 1.00 0.00 C ATOM 0 H VAL A 45 -4.449 1.068 4.238 1.00 0.00 H new ATOM 0 HA VAL A 45 -2.678 -0.683 2.697 1.00 0.00 H new ATOM 0 HB VAL A 45 -1.478 -0.920 4.878 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -0.584 1.372 4.951 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -0.794 0.798 3.280 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -1.966 1.938 3.982 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -2.082 0.569 6.744 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -3.525 1.101 5.848 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -3.381 -0.592 6.379 1.00 0.00 H new ATOM 649 N ALA A 46 -3.318 -2.917 3.718 1.00 0.00 N ATOM 650 CA ALA A 46 -3.878 -4.209 4.095 1.00 0.00 C ATOM 651 C ALA A 46 -2.866 -5.038 4.879 1.00 0.00 C ATOM 652 O ALA A 46 -1.671 -4.742 4.904 1.00 0.00 O ATOM 653 CB ALA A 46 -4.338 -4.966 2.858 1.00 0.00 C ATOM 0 H ALA A 46 -2.477 -2.974 3.143 1.00 0.00 H new ATOM 0 HA ALA A 46 -4.739 -4.030 4.739 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -4.754 -5.929 3.154 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -5.101 -4.386 2.339 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -3.489 -5.127 2.193 1.00 0.00 H new ATOM 659 N PRO A 47 -3.353 -6.101 5.535 1.00 0.00 N ATOM 660 CA PRO A 47 -2.508 -6.995 6.332 1.00 0.00 C ATOM 661 C PRO A 47 -1.574 -7.834 5.467 1.00 0.00 C ATOM 662 O PRO A 47 -1.937 -8.922 5.018 1.00 0.00 O ATOM 663 CB PRO A 47 -3.519 -7.891 7.052 1.00 0.00 C ATOM 664 CG PRO A 47 -4.725 -7.878 6.179 1.00 0.00 C ATOM 665 CD PRO A 47 -4.767 -6.513 5.549 1.00 0.00 C ATOM 0 HA PRO A 47 -1.852 -6.443 7.005 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -3.132 -8.902 7.178 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -3.747 -7.510 8.048 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -4.665 -8.657 5.419 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -5.628 -8.068 6.759 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -5.186 -6.547 4.543 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -5.381 -5.822 6.127 1.00 0.00 H new ATOM 673 N LEU A 48 -0.369 -7.323 5.238 1.00 0.00 N ATOM 674 CA LEU A 48 0.618 -8.026 4.426 1.00 0.00 C ATOM 675 C LEU A 48 0.514 -9.535 4.627 1.00 0.00 C ATOM 676 O LEU A 48 0.691 -10.309 3.687 1.00 0.00 O ATOM 677 CB LEU A 48 2.029 -7.549 4.777 1.00 0.00 C ATOM 678 CG LEU A 48 3.051 -7.584 3.641 1.00 0.00 C ATOM 679 CD1 LEU A 48 2.634 -6.646 2.519 1.00 0.00 C ATOM 680 CD2 LEU A 48 4.435 -7.218 4.157 1.00 0.00 C ATOM 0 H LEU A 48 -0.052 -6.425 5.603 1.00 0.00 H new ATOM 0 HA LEU A 48 0.416 -7.803 3.378 1.00 0.00 H new ATOM 0 HB2 LEU A 48 1.963 -6.526 5.148 1.00 0.00 H new ATOM 0 HB3 LEU A 48 2.405 -8.162 5.596 1.00 0.00 H new ATOM 0 HG LEU A 48 3.089 -8.598 3.244 1.00 0.00 H new ATOM 0 HD11 LEU A 48 3.373 -6.684 1.719 1.00 0.00 H new ATOM 0 HD12 LEU A 48 1.663 -6.953 2.130 1.00 0.00 H new ATOM 0 HD13 LEU A 48 2.566 -5.628 2.902 1.00 0.00 H new ATOM 0 HD21 LEU A 48 5.150 -7.248 3.335 1.00 0.00 H new ATOM 0 HD22 LEU A 48 4.412 -6.214 4.581 1.00 0.00 H new ATOM 0 HD23 LEU A 48 4.737 -7.929 4.926 1.00 0.00 H new