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 86:sc= 0.437 USER MOD Set 1.2: A 14 HIS : no HD1:sc= -0.548 K(o=-0.74,f=-0.12) USER MOD Set 1.3: A 30 THR OG1 : rot 180:sc= -0.175 USER MOD Set 1.4: A 31 CYS SG : rot -50:sc= -0.352 USER MOD Set 1.5: A 34 CYS SG : rot 141:sc= -0.0997 USER MOD Set 2.1: A 23 CYS SG : rot -155:sc= -0.934! USER MOD Set 2.2: A 26 CYS SG : rot -11:sc= -2.18! USER MOD Set 2.3: A 40 HIS : no HD1:sc= -0.426 X(o=-5.2,f=-5.3) USER MOD Set 2.4: A 43 CYS SG : rot 130:sc= -1.62 USER MOD Set 3.1: A 10 MET CE :methyl -148:sc= -7.37 (180deg=-6.79!) USER MOD Set 3.2: A 18 LYS NZ :NH3+ 168:sc= -1.99 (180deg=0.0322) USER MOD Single : A 12 LYS NZ :NH3+ 165:sc= -0.0263 (180deg=-0.182) USER MOD Single : A 20 ASN : amide:sc= -0.0112 K(o=-0.011,f=-1.4) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot -120:sc= -0.721 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 MET CE :methyl -106:sc= -3.21! (180deg=-7.18!) USER MOD Single : A 35 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0996) USER MOD Single : A 41 LYS NZ :NH3+ -167:sc= -0.0577 (180deg=-0.312) USER MOD ----------------------------------------------------------------- ATOM 97 N MET A 10 12.229 -1.919 0.839 1.00 0.00 N ATOM 98 CA MET A 10 12.102 -1.219 2.112 1.00 0.00 C ATOM 99 C MET A 10 11.395 0.120 1.928 1.00 0.00 C ATOM 100 O MET A 10 11.295 0.633 0.813 1.00 0.00 O ATOM 101 CB MET A 10 13.481 -0.999 2.738 1.00 0.00 C ATOM 102 CG MET A 10 14.296 -2.274 2.875 1.00 0.00 C ATOM 103 SD MET A 10 15.514 -2.180 4.201 1.00 0.00 S ATOM 104 CE MET A 10 14.468 -2.398 5.639 1.00 0.00 C ATOM 0 HA MET A 10 11.503 -1.838 2.780 1.00 0.00 H new ATOM 0 HB2 MET A 10 14.037 -0.285 2.130 1.00 0.00 H new ATOM 0 HB3 MET A 10 13.356 -0.550 3.723 1.00 0.00 H new ATOM 0 HG2 MET A 10 13.624 -3.112 3.063 1.00 0.00 H new ATOM 0 HG3 MET A 10 14.805 -2.478 1.933 1.00 0.00 H new ATOM 0 HE1 MET A 10 14.880 -1.837 6.477 1.00 0.00 H new ATOM 0 HE2 MET A 10 13.465 -2.035 5.417 1.00 0.00 H new ATOM 0 HE3 MET A 10 14.422 -3.456 5.898 1.00 0.00 H new ATOM 114 N CYS A 11 10.906 0.682 3.028 1.00 0.00 N ATOM 115 CA CYS A 11 10.207 1.961 2.989 1.00 0.00 C ATOM 116 C CYS A 11 11.185 3.108 2.749 1.00 0.00 C ATOM 117 O CYS A 11 12.019 3.416 3.600 1.00 0.00 O ATOM 118 CB CYS A 11 9.445 2.190 4.296 1.00 0.00 C ATOM 119 SG CYS A 11 8.205 3.522 4.210 1.00 0.00 S ATOM 0 H CYS A 11 10.981 0.271 3.959 1.00 0.00 H new ATOM 0 HA CYS A 11 9.497 1.934 2.163 1.00 0.00 H new ATOM 0 HB2 CYS A 11 8.948 1.263 4.581 1.00 0.00 H new ATOM 0 HB3 CYS A 11 10.160 2.424 5.085 1.00 0.00 H new ATOM 0 HG CYS A 11 7.083 3.042 3.762 1.00 0.00 H new ATOM 124 N LYS A 12 11.076 3.736 1.583 1.00 0.00 N ATOM 125 CA LYS A 12 11.948 4.850 1.230 1.00 0.00 C ATOM 126 C LYS A 12 12.221 5.733 2.443 1.00 0.00 C ATOM 127 O LYS A 12 13.366 5.878 2.871 1.00 0.00 O ATOM 128 CB LYS A 12 11.317 5.683 0.111 1.00 0.00 C ATOM 129 CG LYS A 12 11.541 5.106 -1.276 1.00 0.00 C ATOM 130 CD LYS A 12 10.398 4.196 -1.693 1.00 0.00 C ATOM 131 CE LYS A 12 10.678 3.525 -3.029 1.00 0.00 C ATOM 132 NZ LYS A 12 11.818 2.570 -2.941 1.00 0.00 N ATOM 0 H LYS A 12 10.392 3.492 0.866 1.00 0.00 H new ATOM 0 HA LYS A 12 12.896 4.441 0.880 1.00 0.00 H new ATOM 0 HB2 LYS A 12 10.245 5.767 0.292 1.00 0.00 H new ATOM 0 HB3 LYS A 12 11.726 6.693 0.146 1.00 0.00 H new ATOM 0 HG2 LYS A 12 11.642 5.918 -1.997 1.00 0.00 H new ATOM 0 HG3 LYS A 12 12.477 4.547 -1.292 1.00 0.00 H new ATOM 0 HD2 LYS A 12 10.240 3.435 -0.929 1.00 0.00 H new ATOM 0 HD3 LYS A 12 9.477 4.775 -1.761 1.00 0.00 H new ATOM 0 HE2 LYS A 12 9.786 2.996 -3.364 1.00 0.00 H new ATOM 0 HE3 LYS A 12 10.898 4.285 -3.778 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 11.820 1.954 -3.779 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 12.712 3.100 -2.898 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 11.719 1.989 -2.084 1.00 0.00 H new ATOM 146 N GLU A 13 11.162 6.320 2.993 1.00 0.00 N ATOM 147 CA GLU A 13 11.290 7.189 4.157 1.00 0.00 C ATOM 148 C GLU A 13 12.072 6.496 5.269 1.00 0.00 C ATOM 149 O GLU A 13 13.000 7.069 5.841 1.00 0.00 O ATOM 150 CB GLU A 13 9.908 7.598 4.670 1.00 0.00 C ATOM 151 CG GLU A 13 9.328 8.808 3.956 1.00 0.00 C ATOM 152 CD GLU A 13 7.814 8.862 4.036 1.00 0.00 C ATOM 153 OE1 GLU A 13 7.153 8.280 3.152 1.00 0.00 O ATOM 154 OE2 GLU A 13 7.292 9.487 4.983 1.00 0.00 O ATOM 0 H GLU A 13 10.207 6.210 2.651 1.00 0.00 H new ATOM 0 HA GLU A 13 11.836 8.082 3.854 1.00 0.00 H new ATOM 0 HB2 GLU A 13 9.224 6.757 4.556 1.00 0.00 H new ATOM 0 HB3 GLU A 13 9.974 7.813 5.736 1.00 0.00 H new ATOM 0 HG2 GLU A 13 9.744 9.716 4.392 1.00 0.00 H new ATOM 0 HG3 GLU A 13 9.632 8.788 2.910 1.00 0.00 H new ATOM 161 N HIS A 14 11.690 5.259 5.571 1.00 0.00 N ATOM 162 CA HIS A 14 12.355 4.487 6.615 1.00 0.00 C ATOM 163 C HIS A 14 13.072 3.277 6.023 1.00 0.00 C ATOM 164 O HIS A 14 12.537 2.169 6.017 1.00 0.00 O ATOM 165 CB HIS A 14 11.342 4.030 7.665 1.00 0.00 C ATOM 166 CG HIS A 14 10.426 5.121 8.128 1.00 0.00 C ATOM 167 ND1 HIS A 14 9.338 5.550 7.399 1.00 0.00 N ATOM 168 CD2 HIS A 14 10.441 5.870 9.255 1.00 0.00 C ATOM 169 CE1 HIS A 14 8.724 6.517 8.057 1.00 0.00 C ATOM 170 NE2 HIS A 14 9.373 6.730 9.187 1.00 0.00 N ATOM 0 H HIS A 14 10.924 4.770 5.108 1.00 0.00 H new ATOM 0 HA HIS A 14 13.096 5.130 7.091 1.00 0.00 H new ATOM 0 HB2 HIS A 14 10.745 3.216 7.252 1.00 0.00 H new ATOM 0 HB3 HIS A 14 11.878 3.628 8.525 1.00 0.00 H new ATOM 0 HD2 HIS A 14 11.160 5.804 10.059 1.00 0.00 H new ATOM 0 HE1 HIS A 14 7.841 7.044 7.727 1.00 0.00 H new ATOM 0 HE2 HIS A 14 9.122 7.421 9.894 1.00 0.00 H new ATOM 178 N GLU A 15 14.284 3.499 5.524 1.00 0.00 N ATOM 179 CA GLU A 15 15.073 2.427 4.928 1.00 0.00 C ATOM 180 C GLU A 15 15.467 1.393 5.979 1.00 0.00 C ATOM 181 O GLU A 15 15.429 0.189 5.726 1.00 0.00 O ATOM 182 CB GLU A 15 16.326 2.996 4.260 1.00 0.00 C ATOM 183 CG GLU A 15 17.236 3.750 5.216 1.00 0.00 C ATOM 184 CD GLU A 15 18.260 2.850 5.879 1.00 0.00 C ATOM 185 OE1 GLU A 15 18.597 1.801 5.291 1.00 0.00 O ATOM 186 OE2 GLU A 15 18.724 3.193 6.986 1.00 0.00 O ATOM 0 H GLU A 15 14.741 4.411 5.521 1.00 0.00 H new ATOM 0 HA GLU A 15 14.460 1.936 4.172 1.00 0.00 H new ATOM 0 HB2 GLU A 15 16.887 2.180 3.805 1.00 0.00 H new ATOM 0 HB3 GLU A 15 16.026 3.665 3.454 1.00 0.00 H new ATOM 0 HG2 GLU A 15 17.752 4.542 4.672 1.00 0.00 H new ATOM 0 HG3 GLU A 15 16.631 4.232 5.984 1.00 0.00 H new ATOM 193 N ASP A 16 15.847 1.872 7.158 1.00 0.00 N ATOM 194 CA ASP A 16 16.249 0.991 8.248 1.00 0.00 C ATOM 195 C ASP A 16 15.106 0.063 8.646 1.00 0.00 C ATOM 196 O ASP A 16 15.299 -1.143 8.801 1.00 0.00 O ATOM 197 CB ASP A 16 16.699 1.813 9.457 1.00 0.00 C ATOM 198 CG ASP A 16 18.181 2.132 9.421 1.00 0.00 C ATOM 199 OD1 ASP A 16 18.977 1.219 9.120 1.00 0.00 O ATOM 200 OD2 ASP A 16 18.544 3.296 9.693 1.00 0.00 O ATOM 0 H ASP A 16 15.885 2.866 7.384 1.00 0.00 H new ATOM 0 HA ASP A 16 17.084 0.382 7.901 1.00 0.00 H new ATOM 0 HB2 ASP A 16 16.131 2.743 9.492 1.00 0.00 H new ATOM 0 HB3 ASP A 16 16.470 1.265 10.371 1.00 0.00 H new ATOM 205 N GLU A 17 13.917 0.633 8.811 1.00 0.00 N ATOM 206 CA GLU A 17 12.743 -0.144 9.192 1.00 0.00 C ATOM 207 C GLU A 17 12.268 -1.016 8.034 1.00 0.00 C ATOM 208 O GLU A 17 12.500 -0.699 6.867 1.00 0.00 O ATOM 209 CB GLU A 17 11.614 0.785 9.643 1.00 0.00 C ATOM 210 CG GLU A 17 11.773 1.291 11.067 1.00 0.00 C ATOM 211 CD GLU A 17 12.709 2.481 11.161 1.00 0.00 C ATOM 212 OE1 GLU A 17 12.318 3.579 10.712 1.00 0.00 O ATOM 213 OE2 GLU A 17 13.831 2.314 11.683 1.00 0.00 O ATOM 0 H GLU A 17 13.741 1.630 8.687 1.00 0.00 H new ATOM 0 HA GLU A 17 13.022 -0.794 10.021 1.00 0.00 H new ATOM 0 HB2 GLU A 17 11.565 1.638 8.967 1.00 0.00 H new ATOM 0 HB3 GLU A 17 10.664 0.256 9.558 1.00 0.00 H new ATOM 0 HG2 GLU A 17 10.796 1.570 11.461 1.00 0.00 H new ATOM 0 HG3 GLU A 17 12.152 0.485 11.695 1.00 0.00 H new ATOM 220 N LYS A 18 11.602 -2.117 8.365 1.00 0.00 N ATOM 221 CA LYS A 18 11.093 -3.037 7.354 1.00 0.00 C ATOM 222 C LYS A 18 9.649 -2.703 6.993 1.00 0.00 C ATOM 223 O LYS A 18 9.027 -1.841 7.616 1.00 0.00 O ATOM 224 CB LYS A 18 11.184 -4.480 7.856 1.00 0.00 C ATOM 225 CG LYS A 18 12.539 -5.122 7.617 1.00 0.00 C ATOM 226 CD LYS A 18 13.479 -4.892 8.788 1.00 0.00 C ATOM 227 CE LYS A 18 14.312 -3.634 8.595 1.00 0.00 C ATOM 228 NZ LYS A 18 15.598 -3.921 7.902 1.00 0.00 N ATOM 0 H LYS A 18 11.402 -2.394 9.326 1.00 0.00 H new ATOM 0 HA LYS A 18 11.707 -2.931 6.459 1.00 0.00 H new ATOM 0 HB2 LYS A 18 10.965 -4.499 8.924 1.00 0.00 H new ATOM 0 HB3 LYS A 18 10.416 -5.077 7.363 1.00 0.00 H new ATOM 0 HG2 LYS A 18 12.412 -6.193 7.456 1.00 0.00 H new ATOM 0 HG3 LYS A 18 12.981 -4.713 6.708 1.00 0.00 H new ATOM 0 HD2 LYS A 18 12.902 -4.810 9.709 1.00 0.00 H new ATOM 0 HD3 LYS A 18 14.138 -5.753 8.901 1.00 0.00 H new ATOM 0 HE2 LYS A 18 13.742 -2.907 8.017 1.00 0.00 H new ATOM 0 HE3 LYS A 18 14.516 -3.181 9.565 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 16.041 -3.027 7.608 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 16.236 -4.427 8.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 15.417 -4.509 7.064 1.00 0.00 H new ATOM 242 N ILE A 19 9.121 -3.390 5.986 1.00 0.00 N ATOM 243 CA ILE A 19 7.750 -3.168 5.545 1.00 0.00 C ATOM 244 C ILE A 19 6.773 -4.037 6.329 1.00 0.00 C ATOM 245 O ILE A 19 6.698 -5.247 6.121 1.00 0.00 O ATOM 246 CB ILE A 19 7.588 -3.460 4.042 1.00 0.00 C ATOM 247 CG1 ILE A 19 8.527 -2.572 3.223 1.00 0.00 C ATOM 248 CG2 ILE A 19 6.143 -3.247 3.614 1.00 0.00 C ATOM 249 CD1 ILE A 19 8.260 -1.093 3.391 1.00 0.00 C ATOM 0 H ILE A 19 9.622 -4.106 5.460 1.00 0.00 H new ATOM 0 HA ILE A 19 7.526 -2.117 5.729 1.00 0.00 H new ATOM 0 HB ILE A 19 7.852 -4.502 3.859 1.00 0.00 H new ATOM 0 HG12 ILE A 19 9.557 -2.782 3.512 1.00 0.00 H new ATOM 0 HG13 ILE A 19 8.433 -2.832 2.169 1.00 0.00 H new ATOM 0 HG21 ILE A 19 6.044 -3.457 2.549 1.00 0.00 H new ATOM 0 HG22 ILE A 19 5.494 -3.917 4.178 1.00 0.00 H new ATOM 0 HG23 ILE A 19 5.855 -2.214 3.808 1.00 0.00 H new ATOM 0 HD11 ILE A 19 8.963 -0.525 2.782 1.00 0.00 H new ATOM 0 HD12 ILE A 19 7.241 -0.869 3.074 1.00 0.00 H new ATOM 0 HD13 ILE A 19 8.383 -0.818 4.438 1.00 0.00 H new ATOM 261 N ASN A 20 6.023 -3.410 7.230 1.00 0.00 N ATOM 262 CA ASN A 20 5.048 -4.126 8.044 1.00 0.00 C ATOM 263 C ASN A 20 3.724 -4.276 7.302 1.00 0.00 C ATOM 264 O ASN A 20 3.113 -5.346 7.311 1.00 0.00 O ATOM 265 CB ASN A 20 4.823 -3.394 9.369 1.00 0.00 C ATOM 266 CG ASN A 20 6.069 -3.364 10.232 1.00 0.00 C ATOM 267 OD1 ASN A 20 7.097 -3.943 9.879 1.00 0.00 O ATOM 268 ND2 ASN A 20 5.983 -2.688 11.372 1.00 0.00 N ATOM 0 H ASN A 20 6.072 -2.408 7.414 1.00 0.00 H new ATOM 0 HA ASN A 20 5.444 -5.121 8.248 1.00 0.00 H new ATOM 0 HB2 ASN A 20 4.500 -2.373 9.166 1.00 0.00 H new ATOM 0 HB3 ASN A 20 4.016 -3.881 9.917 1.00 0.00 H new ATOM 0 HD21 ASN A 20 6.789 -2.634 11.995 1.00 0.00 H new ATOM 0 HD22 ASN A 20 5.111 -2.223 11.625 1.00 0.00 H new ATOM 275 N ILE A 21 3.286 -3.198 6.660 1.00 0.00 N ATOM 276 CA ILE A 21 2.036 -3.211 5.911 1.00 0.00 C ATOM 277 C ILE A 21 2.276 -2.914 4.435 1.00 0.00 C ATOM 278 O ILE A 21 3.394 -2.596 4.029 1.00 0.00 O ATOM 279 CB ILE A 21 1.033 -2.185 6.472 1.00 0.00 C ATOM 280 CG1 ILE A 21 1.698 -0.814 6.613 1.00 0.00 C ATOM 281 CG2 ILE A 21 0.489 -2.656 7.813 1.00 0.00 C ATOM 282 CD1 ILE A 21 0.762 0.262 7.118 1.00 0.00 C ATOM 0 H ILE A 21 3.778 -2.305 6.644 1.00 0.00 H new ATOM 0 HA ILE A 21 1.617 -4.212 6.015 1.00 0.00 H new ATOM 0 HB ILE A 21 0.200 -2.094 5.775 1.00 0.00 H new ATOM 0 HG12 ILE A 21 2.544 -0.898 7.295 1.00 0.00 H new ATOM 0 HG13 ILE A 21 2.098 -0.512 5.645 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -0.218 -1.921 8.197 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -0.016 -3.613 7.685 1.00 0.00 H new ATOM 0 HG23 ILE A 21 1.311 -2.772 8.519 1.00 0.00 H new ATOM 0 HD11 ILE A 21 1.301 1.207 7.193 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -0.072 0.374 6.425 1.00 0.00 H new ATOM 0 HD13 ILE A 21 0.382 -0.018 8.100 1.00 0.00 H new ATOM 294 N TYR A 22 1.220 -3.019 3.636 1.00 0.00 N ATOM 295 CA TYR A 22 1.316 -2.763 2.204 1.00 0.00 C ATOM 296 C TYR A 22 0.167 -1.877 1.731 1.00 0.00 C ATOM 297 O TYR A 22 -1.003 -2.179 1.967 1.00 0.00 O ATOM 298 CB TYR A 22 1.312 -4.080 1.427 1.00 0.00 C ATOM 299 CG TYR A 22 1.251 -3.899 -0.072 1.00 0.00 C ATOM 300 CD1 TYR A 22 2.404 -3.667 -0.812 1.00 0.00 C ATOM 301 CD2 TYR A 22 0.039 -3.961 -0.751 1.00 0.00 C ATOM 302 CE1 TYR A 22 2.353 -3.500 -2.182 1.00 0.00 C ATOM 303 CE2 TYR A 22 -0.021 -3.796 -2.121 1.00 0.00 C ATOM 304 CZ TYR A 22 1.138 -3.566 -2.832 1.00 0.00 C ATOM 305 OH TYR A 22 1.083 -3.401 -4.197 1.00 0.00 O ATOM 0 H TYR A 22 0.287 -3.280 3.956 1.00 0.00 H new ATOM 0 HA TYR A 22 2.255 -2.242 2.016 1.00 0.00 H new ATOM 0 HB2 TYR A 22 2.210 -4.644 1.680 1.00 0.00 H new ATOM 0 HB3 TYR A 22 0.459 -4.678 1.747 1.00 0.00 H new ATOM 0 HD1 TYR A 22 3.357 -3.616 -0.307 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -0.871 -4.141 -0.198 1.00 0.00 H new ATOM 0 HE1 TYR A 22 3.259 -3.319 -2.741 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -0.971 -3.847 -2.633 1.00 0.00 H new ATOM 0 HH TYR A 22 0.154 -3.477 -4.499 1.00 0.00 H new ATOM 315 N CYS A 23 0.511 -0.782 1.062 1.00 0.00 N ATOM 316 CA CYS A 23 -0.489 0.150 0.554 1.00 0.00 C ATOM 317 C CYS A 23 -1.088 -0.355 -0.756 1.00 0.00 C ATOM 318 O CYS A 23 -0.376 -0.872 -1.618 1.00 0.00 O ATOM 319 CB CYS A 23 0.131 1.533 0.345 1.00 0.00 C ATOM 320 SG CYS A 23 -1.085 2.857 0.054 1.00 0.00 S ATOM 0 H CYS A 23 1.475 -0.518 0.859 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.287 0.225 1.293 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.727 1.788 1.221 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.814 1.489 -0.503 1.00 0.00 H new ATOM 0 HG CYS A 23 -0.521 3.827 -0.603 1.00 0.00 H new ATOM 325 N LEU A 24 -2.399 -0.200 -0.899 1.00 0.00 N ATOM 326 CA LEU A 24 -3.095 -0.640 -2.104 1.00 0.00 C ATOM 327 C LEU A 24 -3.419 0.545 -3.008 1.00 0.00 C ATOM 328 O LEU A 24 -3.168 0.508 -4.213 1.00 0.00 O ATOM 329 CB LEU A 24 -4.381 -1.380 -1.733 1.00 0.00 C ATOM 330 CG LEU A 24 -4.204 -2.674 -0.937 1.00 0.00 C ATOM 331 CD1 LEU A 24 -3.045 -3.488 -1.491 1.00 0.00 C ATOM 332 CD2 LEU A 24 -3.987 -2.368 0.537 1.00 0.00 C ATOM 0 H LEU A 24 -3.002 0.227 -0.196 1.00 0.00 H new ATOM 0 HA LEU A 24 -2.437 -1.319 -2.647 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -5.012 -0.704 -1.155 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -4.921 -1.612 -2.651 1.00 0.00 H new ATOM 0 HG LEU A 24 -5.115 -3.265 -1.034 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.935 -4.405 -0.912 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -3.242 -3.739 -2.533 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.127 -2.905 -1.425 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -3.863 -3.300 1.088 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.093 -1.756 0.654 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -4.850 -1.828 0.927 1.00 0.00 H new ATOM 344 N THR A 25 -3.978 1.597 -2.418 1.00 0.00 N ATOM 345 CA THR A 25 -4.336 2.794 -3.169 1.00 0.00 C ATOM 346 C THR A 25 -3.282 3.118 -4.222 1.00 0.00 C ATOM 347 O THR A 25 -3.570 3.134 -5.419 1.00 0.00 O ATOM 348 CB THR A 25 -4.509 4.010 -2.240 1.00 0.00 C ATOM 349 OG1 THR A 25 -5.578 3.774 -1.317 1.00 0.00 O ATOM 350 CG2 THR A 25 -4.794 5.269 -3.044 1.00 0.00 C ATOM 0 H THR A 25 -4.193 1.644 -1.422 1.00 0.00 H new ATOM 0 HA THR A 25 -5.286 2.586 -3.662 1.00 0.00 H new ATOM 0 HB THR A 25 -3.580 4.153 -1.689 1.00 0.00 H new ATOM 0 HG1 THR A 25 -6.269 4.459 -1.435 1.00 0.00 H new ATOM 0 HG21 THR A 25 -4.912 6.114 -2.366 1.00 0.00 H new ATOM 0 HG22 THR A 25 -3.964 5.462 -3.724 1.00 0.00 H new ATOM 0 HG23 THR A 25 -5.710 5.134 -3.619 1.00 0.00 H new ATOM 358 N CYS A 26 -2.060 3.376 -3.768 1.00 0.00 N ATOM 359 CA CYS A 26 -0.962 3.700 -4.671 1.00 0.00 C ATOM 360 C CYS A 26 -0.227 2.437 -5.109 1.00 0.00 C ATOM 361 O CYS A 26 0.612 2.476 -6.008 1.00 0.00 O ATOM 362 CB CYS A 26 0.016 4.662 -3.993 1.00 0.00 C ATOM 363 SG CYS A 26 0.557 4.128 -2.338 1.00 0.00 S ATOM 0 H CYS A 26 -1.805 3.367 -2.780 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.381 4.181 -5.555 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.893 4.780 -4.630 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.453 5.642 -3.911 1.00 0.00 H new ATOM 0 HG CYS A 26 -0.179 3.133 -1.941 1.00 0.00 H new ATOM 368 N GLU A 27 -0.550 1.318 -4.468 1.00 0.00 N ATOM 369 CA GLU A 27 0.079 0.043 -4.792 1.00 0.00 C ATOM 370 C GLU A 27 1.574 0.081 -4.485 1.00 0.00 C ATOM 371 O GLU A 27 2.403 -0.217 -5.344 1.00 0.00 O ATOM 372 CB GLU A 27 -0.141 -0.300 -6.266 1.00 0.00 C ATOM 373 CG GLU A 27 -1.437 -1.048 -6.530 1.00 0.00 C ATOM 374 CD GLU A 27 -1.830 -1.036 -7.994 1.00 0.00 C ATOM 375 OE1 GLU A 27 -0.922 -1.032 -8.852 1.00 0.00 O ATOM 376 OE2 GLU A 27 -3.045 -1.030 -8.283 1.00 0.00 O ATOM 0 H GLU A 27 -1.243 1.269 -3.722 1.00 0.00 H new ATOM 0 HA GLU A 27 -0.382 -0.728 -4.175 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -0.138 0.621 -6.849 1.00 0.00 H new ATOM 0 HB3 GLU A 27 0.695 -0.904 -6.619 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -1.331 -2.080 -6.195 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -2.237 -0.601 -5.939 1.00 0.00 H new ATOM 383 N VAL A 28 1.910 0.451 -3.253 1.00 0.00 N ATOM 384 CA VAL A 28 3.304 0.528 -2.832 1.00 0.00 C ATOM 385 C VAL A 28 3.476 0.015 -1.406 1.00 0.00 C ATOM 386 O VAL A 28 2.747 0.397 -0.490 1.00 0.00 O ATOM 387 CB VAL A 28 3.836 1.971 -2.914 1.00 0.00 C ATOM 388 CG1 VAL A 28 3.363 2.642 -4.195 1.00 0.00 C ATOM 389 CG2 VAL A 28 3.403 2.769 -1.693 1.00 0.00 C ATOM 0 H VAL A 28 1.236 0.702 -2.529 1.00 0.00 H new ATOM 0 HA VAL A 28 3.876 -0.102 -3.514 1.00 0.00 H new ATOM 0 HB VAL A 28 4.925 1.938 -2.930 1.00 0.00 H new ATOM 0 HG11 VAL A 28 3.748 3.661 -4.236 1.00 0.00 H new ATOM 0 HG12 VAL A 28 3.728 2.081 -5.056 1.00 0.00 H new ATOM 0 HG13 VAL A 28 2.273 2.665 -4.213 1.00 0.00 H new ATOM 0 HG21 VAL A 28 3.788 3.786 -1.768 1.00 0.00 H new ATOM 0 HG22 VAL A 28 2.314 2.796 -1.643 1.00 0.00 H new ATOM 0 HG23 VAL A 28 3.796 2.298 -0.792 1.00 0.00 H new ATOM 399 N PRO A 29 4.463 -0.871 -1.212 1.00 0.00 N ATOM 400 CA PRO A 29 4.755 -1.455 0.101 1.00 0.00 C ATOM 401 C PRO A 29 5.346 -0.437 1.070 1.00 0.00 C ATOM 402 O PRO A 29 6.552 -0.184 1.063 1.00 0.00 O ATOM 403 CB PRO A 29 5.780 -2.548 -0.217 1.00 0.00 C ATOM 404 CG PRO A 29 6.432 -2.100 -1.480 1.00 0.00 C ATOM 405 CD PRO A 29 5.371 -1.372 -2.258 1.00 0.00 C ATOM 0 HA PRO A 29 3.855 -1.825 0.592 1.00 0.00 H new ATOM 0 HB2 PRO A 29 6.507 -2.655 0.588 1.00 0.00 H new ATOM 0 HB3 PRO A 29 5.299 -3.518 -0.342 1.00 0.00 H new ATOM 0 HG2 PRO A 29 7.280 -1.447 -1.271 1.00 0.00 H new ATOM 0 HG3 PRO A 29 6.815 -2.950 -2.044 1.00 0.00 H new ATOM 0 HD2 PRO A 29 5.793 -0.558 -2.848 1.00 0.00 H new ATOM 0 HD3 PRO A 29 4.856 -2.035 -2.953 1.00 0.00 H new ATOM 413 N THR A 30 4.491 0.146 1.903 1.00 0.00 N ATOM 414 CA THR A 30 4.928 1.137 2.878 1.00 0.00 C ATOM 415 C THR A 30 4.677 0.656 4.303 1.00 0.00 C ATOM 416 O THR A 30 3.937 -0.304 4.523 1.00 0.00 O ATOM 417 CB THR A 30 4.211 2.484 2.670 1.00 0.00 C ATOM 418 OG1 THR A 30 4.728 3.461 3.580 1.00 0.00 O ATOM 419 CG2 THR A 30 2.711 2.336 2.875 1.00 0.00 C ATOM 0 H THR A 30 3.490 -0.051 1.922 1.00 0.00 H new ATOM 0 HA THR A 30 5.999 1.276 2.728 1.00 0.00 H new ATOM 0 HB THR A 30 4.391 2.811 1.646 1.00 0.00 H new ATOM 0 HG1 THR A 30 4.268 4.315 3.440 1.00 0.00 H new ATOM 0 HG21 THR A 30 2.226 3.300 2.723 1.00 0.00 H new ATOM 0 HG22 THR A 30 2.316 1.614 2.160 1.00 0.00 H new ATOM 0 HG23 THR A 30 2.515 1.987 3.889 1.00 0.00 H new ATOM 427 N CYS A 31 5.295 1.328 5.267 1.00 0.00 N ATOM 428 CA CYS A 31 5.139 0.970 6.672 1.00 0.00 C ATOM 429 C CYS A 31 3.896 1.626 7.265 1.00 0.00 C ATOM 430 O CYS A 31 3.127 2.277 6.558 1.00 0.00 O ATOM 431 CB CYS A 31 6.378 1.386 7.467 1.00 0.00 C ATOM 432 SG CYS A 31 6.478 3.173 7.807 1.00 0.00 S ATOM 0 H CYS A 31 5.910 2.125 5.101 1.00 0.00 H new ATOM 0 HA CYS A 31 5.022 -0.112 6.735 1.00 0.00 H new ATOM 0 HB2 CYS A 31 6.387 0.846 8.414 1.00 0.00 H new ATOM 0 HB3 CYS A 31 7.269 1.081 6.917 1.00 0.00 H new ATOM 0 HG CYS A 31 6.306 3.835 6.702 1.00 0.00 H new ATOM 437 N SER A 32 3.706 1.450 8.569 1.00 0.00 N ATOM 438 CA SER A 32 2.555 2.022 9.258 1.00 0.00 C ATOM 439 C SER A 32 2.813 3.479 9.629 1.00 0.00 C ATOM 440 O SER A 32 1.952 4.339 9.445 1.00 0.00 O ATOM 441 CB SER A 32 2.233 1.213 10.516 1.00 0.00 C ATOM 442 OG SER A 32 2.044 -0.157 10.207 1.00 0.00 O ATOM 0 H SER A 32 4.334 0.916 9.169 1.00 0.00 H new ATOM 0 HA SER A 32 1.701 1.983 8.581 1.00 0.00 H new ATOM 0 HB2 SER A 32 3.044 1.318 11.237 1.00 0.00 H new ATOM 0 HB3 SER A 32 1.334 1.610 10.987 1.00 0.00 H new ATOM 0 HG SER A 32 1.841 -0.653 11.028 1.00 0.00 H new ATOM 448 N MET A 33 4.004 3.748 10.152 1.00 0.00 N ATOM 449 CA MET A 33 4.377 5.101 10.548 1.00 0.00 C ATOM 450 C MET A 33 3.992 6.109 9.469 1.00 0.00 C ATOM 451 O MET A 33 3.559 7.222 9.770 1.00 0.00 O ATOM 452 CB MET A 33 5.880 5.180 10.823 1.00 0.00 C ATOM 453 CG MET A 33 6.328 4.324 11.997 1.00 0.00 C ATOM 454 SD MET A 33 6.810 2.659 11.499 1.00 0.00 S ATOM 455 CE MET A 33 5.378 1.721 12.026 1.00 0.00 C ATOM 0 H MET A 33 4.728 3.047 10.312 1.00 0.00 H new ATOM 0 HA MET A 33 3.835 5.347 11.461 1.00 0.00 H new ATOM 0 HB2 MET A 33 6.422 4.869 9.930 1.00 0.00 H new ATOM 0 HB3 MET A 33 6.152 6.218 11.016 1.00 0.00 H new ATOM 0 HG2 MET A 33 7.169 4.808 12.494 1.00 0.00 H new ATOM 0 HG3 MET A 33 5.520 4.261 12.725 1.00 0.00 H new ATOM 0 HE1 MET A 33 5.626 1.150 12.921 1.00 0.00 H new ATOM 0 HE2 MET A 33 4.557 2.403 12.247 1.00 0.00 H new ATOM 0 HE3 MET A 33 5.078 1.038 11.231 1.00 0.00 H new ATOM 465 N CYS A 34 4.153 5.712 8.211 1.00 0.00 N ATOM 466 CA CYS A 34 3.824 6.580 7.087 1.00 0.00 C ATOM 467 C CYS A 34 2.313 6.662 6.887 1.00 0.00 C ATOM 468 O CYS A 34 1.772 7.724 6.581 1.00 0.00 O ATOM 469 CB CYS A 34 4.492 6.070 5.809 1.00 0.00 C ATOM 470 SG CYS A 34 6.294 6.334 5.755 1.00 0.00 S ATOM 0 H CYS A 34 4.510 4.794 7.945 1.00 0.00 H new ATOM 0 HA CYS A 34 4.198 7.579 7.310 1.00 0.00 H new ATOM 0 HB2 CYS A 34 4.289 5.004 5.706 1.00 0.00 H new ATOM 0 HB3 CYS A 34 4.037 6.566 4.951 1.00 0.00 H new ATOM 0 HG CYS A 34 6.869 5.296 5.224 1.00 0.00 H new ATOM 475 N LYS A 35 1.637 5.531 7.063 1.00 0.00 N ATOM 476 CA LYS A 35 0.189 5.473 6.904 1.00 0.00 C ATOM 477 C LYS A 35 -0.509 6.320 7.963 1.00 0.00 C ATOM 478 O LYS A 35 -1.310 7.199 7.641 1.00 0.00 O ATOM 479 CB LYS A 35 -0.297 4.024 6.993 1.00 0.00 C ATOM 480 CG LYS A 35 -1.806 3.882 6.898 1.00 0.00 C ATOM 481 CD LYS A 35 -2.483 4.229 8.214 1.00 0.00 C ATOM 482 CE LYS A 35 -3.862 3.596 8.315 1.00 0.00 C ATOM 483 NZ LYS A 35 -4.694 4.245 9.366 1.00 0.00 N ATOM 0 H LYS A 35 2.069 4.642 7.316 1.00 0.00 H new ATOM 0 HA LYS A 35 -0.060 5.874 5.921 1.00 0.00 H new ATOM 0 HB2 LYS A 35 0.165 3.445 6.194 1.00 0.00 H new ATOM 0 HB3 LYS A 35 0.042 3.593 7.935 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -2.185 4.533 6.110 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -2.059 2.860 6.616 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -1.864 3.889 9.044 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -2.571 5.312 8.305 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -4.368 3.672 7.353 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -3.759 2.534 8.538 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -5.670 3.893 9.303 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -4.305 4.021 10.304 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -4.688 5.276 9.226 1.00 0.00 H new ATOM 497 N VAL A 36 -0.200 6.053 9.227 1.00 0.00 N ATOM 498 CA VAL A 36 -0.796 6.793 10.333 1.00 0.00 C ATOM 499 C VAL A 36 -0.077 8.118 10.559 1.00 0.00 C ATOM 500 O VAL A 36 -0.698 9.123 10.902 1.00 0.00 O ATOM 501 CB VAL A 36 -0.762 5.975 11.638 1.00 0.00 C ATOM 502 CG1 VAL A 36 -1.612 4.720 11.504 1.00 0.00 C ATOM 503 CG2 VAL A 36 0.670 5.622 12.009 1.00 0.00 C ATOM 0 H VAL A 36 0.460 5.329 9.511 1.00 0.00 H new ATOM 0 HA VAL A 36 -1.833 6.988 10.061 1.00 0.00 H new ATOM 0 HB VAL A 36 -1.180 6.584 12.439 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -1.576 4.155 12.435 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -2.643 5.000 11.289 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -1.227 4.105 10.691 1.00 0.00 H new ATOM 0 HG21 VAL A 36 0.675 5.044 12.933 1.00 0.00 H new ATOM 0 HG22 VAL A 36 1.118 5.031 11.210 1.00 0.00 H new ATOM 0 HG23 VAL A 36 1.245 6.537 12.150 1.00 0.00 H new ATOM 513 N PHE A 37 1.238 8.112 10.362 1.00 0.00 N ATOM 514 CA PHE A 37 2.043 9.315 10.544 1.00 0.00 C ATOM 515 C PHE A 37 2.848 9.626 9.286 1.00 0.00 C ATOM 516 O PHE A 37 4.078 9.658 9.315 1.00 0.00 O ATOM 517 CB PHE A 37 2.985 9.147 11.738 1.00 0.00 C ATOM 518 CG PHE A 37 2.378 8.379 12.878 1.00 0.00 C ATOM 519 CD1 PHE A 37 1.203 8.810 13.473 1.00 0.00 C ATOM 520 CD2 PHE A 37 2.983 7.227 13.354 1.00 0.00 C ATOM 521 CE1 PHE A 37 0.643 8.105 14.522 1.00 0.00 C ATOM 522 CE2 PHE A 37 2.427 6.518 14.402 1.00 0.00 C ATOM 523 CZ PHE A 37 1.255 6.957 14.986 1.00 0.00 C ATOM 0 H PHE A 37 1.768 7.289 10.077 1.00 0.00 H new ATOM 0 HA PHE A 37 1.368 10.149 10.737 1.00 0.00 H new ATOM 0 HB2 PHE A 37 3.890 8.637 11.408 1.00 0.00 H new ATOM 0 HB3 PHE A 37 3.287 10.132 12.094 1.00 0.00 H new ATOM 0 HD1 PHE A 37 0.720 9.706 13.113 1.00 0.00 H new ATOM 0 HD2 PHE A 37 3.900 6.879 12.901 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -0.272 8.452 14.978 1.00 0.00 H new ATOM 0 HE2 PHE A 37 2.909 5.622 14.764 1.00 0.00 H new ATOM 0 HZ PHE A 37 0.818 6.404 15.804 1.00 0.00 H new ATOM 533 N GLY A 38 2.144 9.853 8.181 1.00 0.00 N ATOM 534 CA GLY A 38 2.809 10.157 6.928 1.00 0.00 C ATOM 535 C GLY A 38 1.843 10.626 5.858 1.00 0.00 C ATOM 536 O GLY A 38 0.638 10.713 6.096 1.00 0.00 O ATOM 0 H GLY A 38 1.125 9.832 8.132 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.561 10.928 7.097 1.00 0.00 H new ATOM 0 HA3 GLY A 38 3.335 9.270 6.575 1.00 0.00 H new ATOM 540 N ILE A 39 2.372 10.931 4.678 1.00 0.00 N ATOM 541 CA ILE A 39 1.548 11.394 3.568 1.00 0.00 C ATOM 542 C ILE A 39 0.513 10.345 3.177 1.00 0.00 C ATOM 543 O ILE A 39 -0.530 10.668 2.608 1.00 0.00 O ATOM 544 CB ILE A 39 2.405 11.739 2.336 1.00 0.00 C ATOM 545 CG1 ILE A 39 3.154 10.498 1.845 1.00 0.00 C ATOM 546 CG2 ILE A 39 3.382 12.858 2.666 1.00 0.00 C ATOM 547 CD1 ILE A 39 2.336 9.626 0.918 1.00 0.00 C ATOM 0 H ILE A 39 3.368 10.866 4.466 1.00 0.00 H new ATOM 0 HA ILE A 39 1.037 12.295 3.908 1.00 0.00 H new ATOM 0 HB ILE A 39 1.746 12.082 1.538 1.00 0.00 H new ATOM 0 HG12 ILE A 39 4.061 10.812 1.329 1.00 0.00 H new ATOM 0 HG13 ILE A 39 3.465 9.907 2.706 1.00 0.00 H new ATOM 0 HG21 ILE A 39 3.980 13.090 1.785 1.00 0.00 H new ATOM 0 HG22 ILE A 39 2.829 13.745 2.973 1.00 0.00 H new ATOM 0 HG23 ILE A 39 4.038 12.541 3.477 1.00 0.00 H new ATOM 0 HD11 ILE A 39 2.930 8.765 0.610 1.00 0.00 H new ATOM 0 HD12 ILE A 39 1.441 9.282 1.437 1.00 0.00 H new ATOM 0 HD13 ILE A 39 2.047 10.201 0.038 1.00 0.00 H new ATOM 559 N HIS A 40 0.808 9.086 3.487 1.00 0.00 N ATOM 560 CA HIS A 40 -0.098 7.988 3.169 1.00 0.00 C ATOM 561 C HIS A 40 -1.325 8.017 4.076 1.00 0.00 C ATOM 562 O HIS A 40 -1.528 7.119 4.893 1.00 0.00 O ATOM 563 CB HIS A 40 0.622 6.647 3.310 1.00 0.00 C ATOM 564 CG HIS A 40 1.623 6.388 2.226 1.00 0.00 C ATOM 565 ND1 HIS A 40 1.272 5.941 0.970 1.00 0.00 N ATOM 566 CD2 HIS A 40 2.970 6.518 2.215 1.00 0.00 C ATOM 567 CE1 HIS A 40 2.361 5.805 0.234 1.00 0.00 C ATOM 568 NE2 HIS A 40 3.405 6.149 0.966 1.00 0.00 N ATOM 0 H HIS A 40 1.667 8.801 3.958 1.00 0.00 H new ATOM 0 HA HIS A 40 -0.427 8.108 2.137 1.00 0.00 H new ATOM 0 HB2 HIS A 40 1.127 6.615 4.275 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -0.117 5.846 3.310 1.00 0.00 H new ATOM 0 HD2 HIS A 40 3.588 6.850 3.036 1.00 0.00 H new ATOM 0 HE1 HIS A 40 2.392 5.469 -0.792 1.00 0.00 H new ATOM 0 HE2 HIS A 40 4.376 6.142 0.654 1.00 0.00 H new ATOM 576 N LYS A 41 -2.141 9.055 3.926 1.00 0.00 N ATOM 577 CA LYS A 41 -3.349 9.202 4.730 1.00 0.00 C ATOM 578 C LYS A 41 -4.583 8.780 3.940 1.00 0.00 C ATOM 579 O LYS A 41 -5.399 7.994 4.419 1.00 0.00 O ATOM 580 CB LYS A 41 -3.501 10.651 5.199 1.00 0.00 C ATOM 581 CG LYS A 41 -2.415 11.096 6.164 1.00 0.00 C ATOM 582 CD LYS A 41 -2.907 12.197 7.088 1.00 0.00 C ATOM 583 CE LYS A 41 -3.408 11.633 8.409 1.00 0.00 C ATOM 584 NZ LYS A 41 -4.780 11.067 8.287 1.00 0.00 N ATOM 0 H LYS A 41 -1.988 9.807 3.255 1.00 0.00 H new ATOM 0 HA LYS A 41 -3.257 8.553 5.601 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -3.494 11.308 4.329 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -4.472 10.768 5.679 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -2.082 10.244 6.757 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -1.551 11.450 5.602 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -2.099 12.904 7.276 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -3.709 12.752 6.600 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -2.725 10.857 8.755 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -3.406 12.419 9.164 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -5.171 10.896 9.236 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -5.389 11.739 7.778 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -4.740 10.170 7.762 1.00 0.00 H new ATOM 598 N ALA A 42 -4.712 9.307 2.726 1.00 0.00 N ATOM 599 CA ALA A 42 -5.845 8.982 1.869 1.00 0.00 C ATOM 600 C ALA A 42 -5.621 7.660 1.142 1.00 0.00 C ATOM 601 O ALA A 42 -6.050 7.487 0.000 1.00 0.00 O ATOM 602 CB ALA A 42 -6.088 10.102 0.868 1.00 0.00 C ATOM 0 H ALA A 42 -4.046 9.961 2.315 1.00 0.00 H new ATOM 0 HA ALA A 42 -6.728 8.875 2.500 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -6.937 9.846 0.234 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -6.300 11.028 1.402 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -5.201 10.236 0.249 1.00 0.00 H new ATOM 608 N CYS A 43 -4.948 6.729 1.810 1.00 0.00 N ATOM 609 CA CYS A 43 -4.666 5.423 1.227 1.00 0.00 C ATOM 610 C CYS A 43 -5.242 4.306 2.093 1.00 0.00 C ATOM 611 O CYS A 43 -5.827 4.562 3.144 1.00 0.00 O ATOM 612 CB CYS A 43 -3.157 5.229 1.064 1.00 0.00 C ATOM 613 SG CYS A 43 -2.454 6.066 -0.394 1.00 0.00 S ATOM 0 H CYS A 43 -4.588 6.855 2.756 1.00 0.00 H new ATOM 0 HA CYS A 43 -5.139 5.381 0.246 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -2.655 5.598 1.959 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -2.944 4.162 0.996 1.00 0.00 H new ATOM 0 HG CYS A 43 -1.418 6.765 -0.036 1.00 0.00 H new ATOM 618 N GLU A 44 -5.071 3.067 1.641 1.00 0.00 N ATOM 619 CA GLU A 44 -5.575 1.912 2.374 1.00 0.00 C ATOM 620 C GLU A 44 -4.492 0.848 2.524 1.00 0.00 C ATOM 621 O GLU A 44 -4.017 0.286 1.537 1.00 0.00 O ATOM 622 CB GLU A 44 -6.793 1.319 1.661 1.00 0.00 C ATOM 623 CG GLU A 44 -6.459 0.659 0.334 1.00 0.00 C ATOM 624 CD GLU A 44 -7.692 0.377 -0.503 1.00 0.00 C ATOM 625 OE1 GLU A 44 -8.354 1.345 -0.931 1.00 0.00 O ATOM 626 OE2 GLU A 44 -7.993 -0.814 -0.730 1.00 0.00 O ATOM 0 H GLU A 44 -4.588 2.838 0.772 1.00 0.00 H new ATOM 0 HA GLU A 44 -5.872 2.246 3.368 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -7.264 0.584 2.314 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -7.524 2.109 1.490 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -5.782 1.303 -0.228 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -5.929 -0.275 0.520 1.00 0.00 H new ATOM 633 N VAL A 45 -4.105 0.576 3.766 1.00 0.00 N ATOM 634 CA VAL A 45 -3.078 -0.420 4.047 1.00 0.00 C ATOM 635 C VAL A 45 -3.697 -1.722 4.543 1.00 0.00 C ATOM 636 O VAL A 45 -4.629 -1.712 5.346 1.00 0.00 O ATOM 637 CB VAL A 45 -2.073 0.090 5.096 1.00 0.00 C ATOM 638 CG1 VAL A 45 -1.182 1.170 4.501 1.00 0.00 C ATOM 639 CG2 VAL A 45 -2.803 0.607 6.326 1.00 0.00 C ATOM 0 H VAL A 45 -4.488 1.032 4.594 1.00 0.00 H new ATOM 0 HA VAL A 45 -2.551 -0.605 3.111 1.00 0.00 H new ATOM 0 HB VAL A 45 -1.439 -0.743 5.402 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -0.478 1.518 5.257 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -0.632 0.761 3.654 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -1.797 2.005 4.166 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -2.077 0.963 7.057 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -3.462 1.426 6.040 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -3.393 -0.198 6.764 1.00 0.00 H new ATOM 649 N ALA A 46 -3.171 -2.843 4.059 1.00 0.00 N ATOM 650 CA ALA A 46 -3.670 -4.154 4.456 1.00 0.00 C ATOM 651 C ALA A 46 -2.523 -5.092 4.817 1.00 0.00 C ATOM 652 O ALA A 46 -1.350 -4.790 4.596 1.00 0.00 O ATOM 653 CB ALA A 46 -4.516 -4.755 3.343 1.00 0.00 C ATOM 0 H ALA A 46 -2.400 -2.869 3.392 1.00 0.00 H new ATOM 0 HA ALA A 46 -4.292 -4.026 5.342 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -4.882 -5.734 3.653 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -5.362 -4.100 3.135 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -3.910 -4.862 2.443 1.00 0.00 H new ATOM 659 N PRO A 47 -2.866 -6.257 5.386 1.00 0.00 N ATOM 660 CA PRO A 47 -1.879 -7.262 5.789 1.00 0.00 C ATOM 661 C PRO A 47 -1.211 -7.931 4.593 1.00 0.00 C ATOM 662 O PRO A 47 -1.843 -8.693 3.861 1.00 0.00 O ATOM 663 CB PRO A 47 -2.710 -8.279 6.576 1.00 0.00 C ATOM 664 CG PRO A 47 -4.092 -8.134 6.041 1.00 0.00 C ATOM 665 CD PRO A 47 -4.245 -6.682 5.678 1.00 0.00 C ATOM 0 HA PRO A 47 -1.062 -6.824 6.362 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -2.335 -9.292 6.433 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -2.676 -8.074 7.646 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -4.242 -8.772 5.170 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -4.832 -8.430 6.785 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -4.898 -6.550 4.815 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -4.678 -6.107 6.496 1.00 0.00 H new ATOM 673 N LEU A 48 0.072 -7.642 4.400 1.00 0.00 N ATOM 674 CA LEU A 48 0.827 -8.217 3.292 1.00 0.00 C ATOM 675 C LEU A 48 0.317 -9.613 2.951 1.00 0.00 C ATOM 676 O LEU A 48 0.270 -9.999 1.784 1.00 0.00 O ATOM 677 CB LEU A 48 2.315 -8.276 3.640 1.00 0.00 C ATOM 678 CG LEU A 48 3.162 -7.092 3.169 1.00 0.00 C ATOM 679 CD1 LEU A 48 3.229 -7.055 1.650 1.00 0.00 C ATOM 680 CD2 LEU A 48 2.602 -5.786 3.713 1.00 0.00 C ATOM 0 H LEU A 48 0.610 -7.013 4.996 1.00 0.00 H new ATOM 0 HA LEU A 48 0.689 -7.578 2.420 1.00 0.00 H new ATOM 0 HB2 LEU A 48 2.412 -8.358 4.723 1.00 0.00 H new ATOM 0 HB3 LEU A 48 2.732 -9.188 3.213 1.00 0.00 H new ATOM 0 HG LEU A 48 4.174 -7.218 3.554 1.00 0.00 H new ATOM 0 HD11 LEU A 48 3.835 -6.206 1.333 1.00 0.00 H new ATOM 0 HD12 LEU A 48 3.677 -7.978 1.283 1.00 0.00 H new ATOM 0 HD13 LEU A 48 2.223 -6.954 1.244 1.00 0.00 H new ATOM 0 HD21 LEU A 48 3.217 -4.955 3.368 1.00 0.00 H new ATOM 0 HD22 LEU A 48 1.580 -5.653 3.359 1.00 0.00 H new ATOM 0 HD23 LEU A 48 2.608 -5.814 4.803 1.00 0.00 H new