USER MOD reduce.3.24.130724 H: found=0, std=0, add=301, rem=0, adj=13 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 103:sc= 0.188 USER MOD Set 1.2: A 14 HIS : no HE2:sc= -5.44! C(o=-8.1!,f=-7.6!) USER MOD Set 1.3: A 30 THR OG1 : rot 180:sc= 0.00091 USER MOD Set 1.4: A 31 CYS SG : rot -54:sc= -2.4 USER MOD Set 1.5: A 34 CYS SG : rot 140:sc= -0.476 USER MOD Set 2.1: A 23 CYS SG : rot -167:sc= -1.29! USER MOD Set 2.2: A 26 CYS SG : rot -31:sc= -4.01! USER MOD Set 2.3: A 40 HIS : no HD1:sc= 0 X(o=-7,f=-7.2) USER MOD Set 2.4: A 43 CYS SG : rot -142:sc= -1.7 USER MOD Single : A 10 MET CE :methyl 170:sc= -1.65 (180deg=-1.88) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=-0.034) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot -140:sc= -0.0255 USER MOD Single : A 32 SER OG : rot 180:sc= -0.417 USER MOD Single : A 33 MET CE :methyl 140:sc= -1.15 (180deg=-3.85!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 97 N MET A 10 13.008 -2.067 1.355 1.00 0.00 N ATOM 98 CA MET A 10 12.464 -1.507 2.587 1.00 0.00 C ATOM 99 C MET A 10 12.020 -0.063 2.377 1.00 0.00 C ATOM 100 O MET A 10 12.537 0.636 1.504 1.00 0.00 O ATOM 101 CB MET A 10 13.505 -1.575 3.707 1.00 0.00 C ATOM 102 CG MET A 10 14.554 -0.478 3.629 1.00 0.00 C ATOM 103 SD MET A 10 14.020 1.051 4.424 1.00 0.00 S ATOM 104 CE MET A 10 13.891 0.518 6.130 1.00 0.00 C ATOM 0 HA MET A 10 11.594 -2.099 2.873 1.00 0.00 H new ATOM 0 HB2 MET A 10 12.996 -1.512 4.669 1.00 0.00 H new ATOM 0 HB3 MET A 10 14.002 -2.545 3.672 1.00 0.00 H new ATOM 0 HG2 MET A 10 15.474 -0.826 4.100 1.00 0.00 H new ATOM 0 HG3 MET A 10 14.787 -0.277 2.583 1.00 0.00 H new ATOM 0 HE1 MET A 10 13.744 1.386 6.772 1.00 0.00 H new ATOM 0 HE2 MET A 10 13.044 -0.159 6.236 1.00 0.00 H new ATOM 0 HE3 MET A 10 14.806 0.003 6.420 1.00 0.00 H new ATOM 114 N CYS A 11 11.060 0.379 3.182 1.00 0.00 N ATOM 115 CA CYS A 11 10.545 1.740 3.084 1.00 0.00 C ATOM 116 C CYS A 11 11.684 2.755 3.112 1.00 0.00 C ATOM 117 O CYS A 11 12.189 3.110 4.177 1.00 0.00 O ATOM 118 CB CYS A 11 9.568 2.021 4.227 1.00 0.00 C ATOM 119 SG CYS A 11 8.542 3.506 3.980 1.00 0.00 S ATOM 0 H CYS A 11 10.622 -0.186 3.910 1.00 0.00 H new ATOM 0 HA CYS A 11 10.019 1.836 2.134 1.00 0.00 H new ATOM 0 HB2 CYS A 11 8.914 1.158 4.353 1.00 0.00 H new ATOM 0 HB3 CYS A 11 10.131 2.132 5.153 1.00 0.00 H new ATOM 0 HG CYS A 11 7.343 3.151 3.624 1.00 0.00 H new ATOM 124 N LYS A 12 12.084 3.220 1.933 1.00 0.00 N ATOM 125 CA LYS A 12 13.162 4.196 1.820 1.00 0.00 C ATOM 126 C LYS A 12 12.994 5.312 2.845 1.00 0.00 C ATOM 127 O LYS A 12 13.973 5.798 3.412 1.00 0.00 O ATOM 128 CB LYS A 12 13.197 4.786 0.409 1.00 0.00 C ATOM 129 CG LYS A 12 11.934 5.544 0.035 1.00 0.00 C ATOM 130 CD LYS A 12 12.163 6.453 -1.161 1.00 0.00 C ATOM 131 CE LYS A 12 11.113 7.550 -1.236 1.00 0.00 C ATOM 132 NZ LYS A 12 9.852 7.069 -1.865 1.00 0.00 N ATOM 0 H LYS A 12 11.677 2.936 1.042 1.00 0.00 H new ATOM 0 HA LYS A 12 14.104 3.685 2.017 1.00 0.00 H new ATOM 0 HB2 LYS A 12 14.052 5.457 0.326 1.00 0.00 H new ATOM 0 HB3 LYS A 12 13.353 3.981 -0.309 1.00 0.00 H new ATOM 0 HG2 LYS A 12 11.137 4.836 -0.192 1.00 0.00 H new ATOM 0 HG3 LYS A 12 11.599 6.138 0.886 1.00 0.00 H new ATOM 0 HD2 LYS A 12 13.155 6.901 -1.094 1.00 0.00 H new ATOM 0 HD3 LYS A 12 12.141 5.863 -2.077 1.00 0.00 H new ATOM 0 HE2 LYS A 12 10.901 7.919 -0.232 1.00 0.00 H new ATOM 0 HE3 LYS A 12 11.506 8.391 -1.808 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 9.162 7.846 -1.897 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 10.050 6.741 -2.832 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 9.463 6.283 -1.306 1.00 0.00 H new ATOM 146 N GLU A 13 11.748 5.713 3.079 1.00 0.00 N ATOM 147 CA GLU A 13 11.455 6.772 4.038 1.00 0.00 C ATOM 148 C GLU A 13 12.093 6.473 5.391 1.00 0.00 C ATOM 149 O GLU A 13 12.686 7.352 6.018 1.00 0.00 O ATOM 150 CB GLU A 13 9.942 6.939 4.200 1.00 0.00 C ATOM 151 CG GLU A 13 9.522 8.351 4.571 1.00 0.00 C ATOM 152 CD GLU A 13 9.618 9.314 3.404 1.00 0.00 C ATOM 153 OE1 GLU A 13 9.212 8.934 2.286 1.00 0.00 O ATOM 154 OE2 GLU A 13 10.099 10.448 3.610 1.00 0.00 O ATOM 0 H GLU A 13 10.927 5.321 2.618 1.00 0.00 H new ATOM 0 HA GLU A 13 11.877 7.701 3.655 1.00 0.00 H new ATOM 0 HB2 GLU A 13 9.452 6.656 3.268 1.00 0.00 H new ATOM 0 HB3 GLU A 13 9.589 6.250 4.968 1.00 0.00 H new ATOM 0 HG2 GLU A 13 8.497 8.336 4.941 1.00 0.00 H new ATOM 0 HG3 GLU A 13 10.150 8.710 5.386 1.00 0.00 H new ATOM 161 N HIS A 14 11.966 5.227 5.837 1.00 0.00 N ATOM 162 CA HIS A 14 12.530 4.811 7.116 1.00 0.00 C ATOM 163 C HIS A 14 13.857 4.086 6.914 1.00 0.00 C ATOM 164 O HIS A 14 14.113 3.526 5.849 1.00 0.00 O ATOM 165 CB HIS A 14 11.548 3.906 7.860 1.00 0.00 C ATOM 166 CG HIS A 14 10.324 4.620 8.344 1.00 0.00 C ATOM 167 ND1 HIS A 14 9.414 5.214 7.496 1.00 0.00 N ATOM 168 CD2 HIS A 14 9.861 4.832 9.598 1.00 0.00 C ATOM 169 CE1 HIS A 14 8.445 5.762 8.207 1.00 0.00 C ATOM 170 NE2 HIS A 14 8.692 5.544 9.486 1.00 0.00 N ATOM 0 H HIS A 14 11.477 4.488 5.331 1.00 0.00 H new ATOM 0 HA HIS A 14 12.712 5.704 7.713 1.00 0.00 H new ATOM 0 HB2 HIS A 14 11.247 3.092 7.201 1.00 0.00 H new ATOM 0 HB3 HIS A 14 12.056 3.455 8.712 1.00 0.00 H new ATOM 0 HD1 HIS A 14 9.479 5.228 6.478 1.00 0.00 H new ATOM 0 HD2 HIS A 14 10.325 4.502 10.516 1.00 0.00 H new ATOM 0 HE1 HIS A 14 7.595 6.297 7.810 1.00 0.00 H new ATOM 178 N GLU A 15 14.697 4.102 7.945 1.00 0.00 N ATOM 179 CA GLU A 15 15.998 3.447 7.879 1.00 0.00 C ATOM 180 C GLU A 15 15.961 2.092 8.581 1.00 0.00 C ATOM 181 O GLU A 15 16.398 1.083 8.029 1.00 0.00 O ATOM 182 CB GLU A 15 17.073 4.333 8.512 1.00 0.00 C ATOM 183 CG GLU A 15 17.215 5.689 7.842 1.00 0.00 C ATOM 184 CD GLU A 15 18.085 5.638 6.601 1.00 0.00 C ATOM 185 OE1 GLU A 15 18.919 4.715 6.497 1.00 0.00 O ATOM 186 OE2 GLU A 15 17.930 6.522 5.732 1.00 0.00 O ATOM 0 H GLU A 15 14.500 4.561 8.834 1.00 0.00 H new ATOM 0 HA GLU A 15 16.243 3.286 6.829 1.00 0.00 H new ATOM 0 HB2 GLU A 15 16.836 4.481 9.566 1.00 0.00 H new ATOM 0 HB3 GLU A 15 18.031 3.814 8.470 1.00 0.00 H new ATOM 0 HG2 GLU A 15 16.227 6.063 7.573 1.00 0.00 H new ATOM 0 HG3 GLU A 15 17.642 6.398 8.552 1.00 0.00 H new ATOM 193 N ASP A 16 15.437 2.080 9.802 1.00 0.00 N ATOM 194 CA ASP A 16 15.343 0.851 10.581 1.00 0.00 C ATOM 195 C ASP A 16 13.887 0.426 10.752 1.00 0.00 C ATOM 196 O ASP A 16 13.468 0.041 11.842 1.00 0.00 O ATOM 197 CB ASP A 16 15.996 1.038 11.951 1.00 0.00 C ATOM 198 CG ASP A 16 16.489 -0.268 12.541 1.00 0.00 C ATOM 199 OD1 ASP A 16 17.573 -0.734 12.129 1.00 0.00 O ATOM 200 OD2 ASP A 16 15.793 -0.824 13.415 1.00 0.00 O ATOM 0 H ASP A 16 15.071 2.907 10.273 1.00 0.00 H new ATOM 0 HA ASP A 16 15.871 0.066 10.040 1.00 0.00 H new ATOM 0 HB2 ASP A 16 16.833 1.731 11.860 1.00 0.00 H new ATOM 0 HB3 ASP A 16 15.278 1.493 12.633 1.00 0.00 H new ATOM 205 N GLU A 17 13.123 0.501 9.666 1.00 0.00 N ATOM 206 CA GLU A 17 11.714 0.126 9.698 1.00 0.00 C ATOM 207 C GLU A 17 11.360 -0.757 8.505 1.00 0.00 C ATOM 208 O GLU A 17 11.002 -0.263 7.436 1.00 0.00 O ATOM 209 CB GLU A 17 10.831 1.376 9.701 1.00 0.00 C ATOM 210 CG GLU A 17 9.400 1.109 10.137 1.00 0.00 C ATOM 211 CD GLU A 17 9.243 1.095 11.645 1.00 0.00 C ATOM 212 OE1 GLU A 17 9.829 1.975 12.310 1.00 0.00 O ATOM 213 OE2 GLU A 17 8.534 0.205 12.160 1.00 0.00 O ATOM 0 H GLU A 17 13.456 0.817 8.755 1.00 0.00 H new ATOM 0 HA GLU A 17 11.535 -0.439 10.613 1.00 0.00 H new ATOM 0 HB2 GLU A 17 11.271 2.120 10.365 1.00 0.00 H new ATOM 0 HB3 GLU A 17 10.823 1.807 8.700 1.00 0.00 H new ATOM 0 HG2 GLU A 17 8.747 1.873 9.714 1.00 0.00 H new ATOM 0 HG3 GLU A 17 9.074 0.151 9.732 1.00 0.00 H new ATOM 220 N LYS A 18 11.463 -2.068 8.696 1.00 0.00 N ATOM 221 CA LYS A 18 11.153 -3.022 7.638 1.00 0.00 C ATOM 222 C LYS A 18 9.677 -2.955 7.259 1.00 0.00 C ATOM 223 O LYS A 18 8.810 -2.824 8.124 1.00 0.00 O ATOM 224 CB LYS A 18 11.512 -4.442 8.083 1.00 0.00 C ATOM 225 CG LYS A 18 11.677 -5.417 6.930 1.00 0.00 C ATOM 226 CD LYS A 18 12.932 -5.123 6.126 1.00 0.00 C ATOM 227 CE LYS A 18 14.190 -5.434 6.922 1.00 0.00 C ATOM 228 NZ LYS A 18 15.323 -5.823 6.038 1.00 0.00 N ATOM 0 H LYS A 18 11.759 -2.494 9.574 1.00 0.00 H new ATOM 0 HA LYS A 18 11.747 -2.760 6.762 1.00 0.00 H new ATOM 0 HB2 LYS A 18 12.438 -4.411 8.657 1.00 0.00 H new ATOM 0 HB3 LYS A 18 10.735 -4.812 8.752 1.00 0.00 H new ATOM 0 HG2 LYS A 18 11.722 -6.435 7.317 1.00 0.00 H new ATOM 0 HG3 LYS A 18 10.805 -5.362 6.278 1.00 0.00 H new ATOM 0 HD2 LYS A 18 12.925 -5.713 5.210 1.00 0.00 H new ATOM 0 HD3 LYS A 18 12.938 -4.074 5.829 1.00 0.00 H new ATOM 0 HE2 LYS A 18 14.472 -4.561 7.511 1.00 0.00 H new ATOM 0 HE3 LYS A 18 13.985 -6.241 7.626 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 16.162 -6.027 6.618 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 15.064 -6.671 5.494 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 15.536 -5.043 5.383 1.00 0.00 H new ATOM 242 N ILE A 19 9.399 -3.046 5.963 1.00 0.00 N ATOM 243 CA ILE A 19 8.027 -2.998 5.472 1.00 0.00 C ATOM 244 C ILE A 19 7.089 -3.782 6.383 1.00 0.00 C ATOM 245 O ILE A 19 7.175 -5.006 6.474 1.00 0.00 O ATOM 246 CB ILE A 19 7.922 -3.558 4.041 1.00 0.00 C ATOM 247 CG1 ILE A 19 8.802 -2.748 3.087 1.00 0.00 C ATOM 248 CG2 ILE A 19 6.475 -3.548 3.573 1.00 0.00 C ATOM 249 CD1 ILE A 19 8.290 -1.347 2.835 1.00 0.00 C ATOM 0 H ILE A 19 10.105 -3.153 5.234 1.00 0.00 H new ATOM 0 HA ILE A 19 7.730 -1.949 5.466 1.00 0.00 H new ATOM 0 HB ILE A 19 8.275 -4.589 4.044 1.00 0.00 H new ATOM 0 HG12 ILE A 19 9.810 -2.689 3.497 1.00 0.00 H new ATOM 0 HG13 ILE A 19 8.875 -3.276 2.136 1.00 0.00 H new ATOM 0 HG21 ILE A 19 6.417 -3.947 2.560 1.00 0.00 H new ATOM 0 HG22 ILE A 19 5.873 -4.164 4.240 1.00 0.00 H new ATOM 0 HG23 ILE A 19 6.097 -2.526 3.583 1.00 0.00 H new ATOM 0 HD11 ILE A 19 8.963 -0.831 2.150 1.00 0.00 H new ATOM 0 HD12 ILE A 19 7.294 -1.397 2.396 1.00 0.00 H new ATOM 0 HD13 ILE A 19 8.244 -0.802 3.778 1.00 0.00 H new ATOM 261 N ASN A 20 6.192 -3.067 7.054 1.00 0.00 N ATOM 262 CA ASN A 20 5.235 -3.696 7.958 1.00 0.00 C ATOM 263 C ASN A 20 3.904 -3.945 7.254 1.00 0.00 C ATOM 264 O ASN A 20 3.301 -5.008 7.404 1.00 0.00 O ATOM 265 CB ASN A 20 5.016 -2.820 9.193 1.00 0.00 C ATOM 266 CG ASN A 20 6.166 -2.908 10.177 1.00 0.00 C ATOM 267 OD1 ASN A 20 6.503 -3.990 10.660 1.00 0.00 O ATOM 268 ND2 ASN A 20 6.776 -1.768 10.478 1.00 0.00 N ATOM 0 H ASN A 20 6.107 -2.053 6.989 1.00 0.00 H new ATOM 0 HA ASN A 20 5.645 -4.656 8.271 1.00 0.00 H new ATOM 0 HB2 ASN A 20 4.887 -1.784 8.881 1.00 0.00 H new ATOM 0 HB3 ASN A 20 4.093 -3.121 9.689 1.00 0.00 H new ATOM 0 HD21 ASN A 20 7.558 -1.765 11.133 1.00 0.00 H new ATOM 0 HD22 ASN A 20 6.463 -0.895 10.054 1.00 0.00 H new ATOM 275 N ILE A 21 3.454 -2.958 6.487 1.00 0.00 N ATOM 276 CA ILE A 21 2.196 -3.071 5.759 1.00 0.00 C ATOM 277 C ILE A 21 2.386 -2.751 4.280 1.00 0.00 C ATOM 278 O ILE A 21 3.474 -2.363 3.853 1.00 0.00 O ATOM 279 CB ILE A 21 1.122 -2.132 6.342 1.00 0.00 C ATOM 280 CG1 ILE A 21 1.527 -0.671 6.138 1.00 0.00 C ATOM 281 CG2 ILE A 21 0.906 -2.427 7.818 1.00 0.00 C ATOM 282 CD1 ILE A 21 0.491 0.317 6.629 1.00 0.00 C ATOM 0 H ILE A 21 3.941 -2.072 6.354 1.00 0.00 H new ATOM 0 HA ILE A 21 1.862 -4.103 5.865 1.00 0.00 H new ATOM 0 HB ILE A 21 0.183 -2.306 5.816 1.00 0.00 H new ATOM 0 HG12 ILE A 21 2.468 -0.487 6.657 1.00 0.00 H new ATOM 0 HG13 ILE A 21 1.709 -0.497 5.077 1.00 0.00 H new ATOM 0 HG21 ILE A 21 0.145 -1.756 8.216 1.00 0.00 H new ATOM 0 HG22 ILE A 21 0.578 -3.460 7.938 1.00 0.00 H new ATOM 0 HG23 ILE A 21 1.840 -2.277 8.359 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.845 1.333 6.453 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -0.445 0.160 6.092 1.00 0.00 H new ATOM 0 HD13 ILE A 21 0.326 0.171 7.696 1.00 0.00 H new ATOM 294 N TYR A 22 1.321 -2.916 3.504 1.00 0.00 N ATOM 295 CA TYR A 22 1.371 -2.646 2.072 1.00 0.00 C ATOM 296 C TYR A 22 0.185 -1.790 1.638 1.00 0.00 C ATOM 297 O TYR A 22 -0.965 -2.094 1.956 1.00 0.00 O ATOM 298 CB TYR A 22 1.383 -3.957 1.284 1.00 0.00 C ATOM 299 CG TYR A 22 1.002 -3.794 -0.170 1.00 0.00 C ATOM 300 CD1 TYR A 22 -0.323 -3.889 -0.577 1.00 0.00 C ATOM 301 CD2 TYR A 22 1.968 -3.546 -1.138 1.00 0.00 C ATOM 302 CE1 TYR A 22 -0.675 -3.741 -1.904 1.00 0.00 C ATOM 303 CE2 TYR A 22 1.625 -3.395 -2.467 1.00 0.00 C ATOM 304 CZ TYR A 22 0.302 -3.494 -2.845 1.00 0.00 C ATOM 305 OH TYR A 22 -0.044 -3.345 -4.169 1.00 0.00 O ATOM 0 H TYR A 22 0.413 -3.235 3.842 1.00 0.00 H new ATOM 0 HA TYR A 22 2.289 -2.096 1.864 1.00 0.00 H new ATOM 0 HB2 TYR A 22 2.378 -4.397 1.343 1.00 0.00 H new ATOM 0 HB3 TYR A 22 0.695 -4.660 1.754 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -1.091 -4.082 0.157 1.00 0.00 H new ATOM 0 HD2 TYR A 22 3.005 -3.470 -0.846 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -1.710 -3.818 -2.203 1.00 0.00 H new ATOM 0 HE2 TYR A 22 2.388 -3.201 -3.206 1.00 0.00 H new ATOM 0 HH TYR A 22 0.762 -3.175 -4.701 1.00 0.00 H new ATOM 315 N CYS A 23 0.473 -0.718 0.907 1.00 0.00 N ATOM 316 CA CYS A 23 -0.567 0.183 0.428 1.00 0.00 C ATOM 317 C CYS A 23 -1.220 -0.364 -0.839 1.00 0.00 C ATOM 318 O CYS A 23 -0.565 -1.006 -1.661 1.00 0.00 O ATOM 319 CB CYS A 23 0.017 1.571 0.155 1.00 0.00 C ATOM 320 SG CYS A 23 -1.232 2.889 0.011 1.00 0.00 S ATOM 0 H CYS A 23 1.419 -0.453 0.634 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.329 0.263 1.203 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.708 1.827 0.958 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.598 1.534 -0.766 1.00 0.00 H new ATOM 0 HG CYS A 23 -0.681 3.956 -0.486 1.00 0.00 H new ATOM 325 N LEU A 24 -2.514 -0.105 -0.989 1.00 0.00 N ATOM 326 CA LEU A 24 -3.257 -0.571 -2.155 1.00 0.00 C ATOM 327 C LEU A 24 -3.526 0.577 -3.124 1.00 0.00 C ATOM 328 O LEU A 24 -3.077 0.555 -4.270 1.00 0.00 O ATOM 329 CB LEU A 24 -4.578 -1.207 -1.722 1.00 0.00 C ATOM 330 CG LEU A 24 -4.472 -2.561 -1.019 1.00 0.00 C ATOM 331 CD1 LEU A 24 -3.170 -2.657 -0.239 1.00 0.00 C ATOM 332 CD2 LEU A 24 -5.665 -2.779 -0.099 1.00 0.00 C ATOM 0 H LEU A 24 -3.071 0.425 -0.318 1.00 0.00 H new ATOM 0 HA LEU A 24 -2.651 -1.319 -2.666 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -5.091 -0.513 -1.056 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.207 -1.326 -2.604 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.476 -3.344 -1.777 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.112 -3.627 0.255 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.328 -2.547 -0.922 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.136 -1.866 0.510 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -5.573 -3.747 0.393 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -5.693 -1.991 0.653 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -6.585 -2.755 -0.684 1.00 0.00 H new ATOM 344 N THR A 25 -4.260 1.581 -2.654 1.00 0.00 N ATOM 345 CA THR A 25 -4.587 2.738 -3.477 1.00 0.00 C ATOM 346 C THR A 25 -3.486 3.021 -4.492 1.00 0.00 C ATOM 347 O THR A 25 -3.683 2.865 -5.698 1.00 0.00 O ATOM 348 CB THR A 25 -4.811 3.995 -2.616 1.00 0.00 C ATOM 349 OG1 THR A 25 -5.962 3.820 -1.782 1.00 0.00 O ATOM 350 CG2 THR A 25 -4.996 5.226 -3.491 1.00 0.00 C ATOM 0 H THR A 25 -4.639 1.616 -1.708 1.00 0.00 H new ATOM 0 HA THR A 25 -5.510 2.499 -4.005 1.00 0.00 H new ATOM 0 HB THR A 25 -3.929 4.141 -1.992 1.00 0.00 H new ATOM 0 HG1 THR A 25 -6.470 4.657 -1.745 1.00 0.00 H new ATOM 0 HG21 THR A 25 -5.153 6.101 -2.860 1.00 0.00 H new ATOM 0 HG22 THR A 25 -4.106 5.375 -4.103 1.00 0.00 H new ATOM 0 HG23 THR A 25 -5.862 5.086 -4.138 1.00 0.00 H new ATOM 358 N CYS A 26 -2.325 3.437 -3.998 1.00 0.00 N ATOM 359 CA CYS A 26 -1.190 3.742 -4.861 1.00 0.00 C ATOM 360 C CYS A 26 -0.470 2.464 -5.284 1.00 0.00 C ATOM 361 O CYS A 26 0.360 2.480 -6.192 1.00 0.00 O ATOM 362 CB CYS A 26 -0.214 4.677 -4.145 1.00 0.00 C ATOM 363 SG CYS A 26 0.303 4.094 -2.499 1.00 0.00 S ATOM 0 H CYS A 26 -2.145 3.571 -3.003 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.568 4.239 -5.755 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.671 4.806 -4.767 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.677 5.658 -4.042 1.00 0.00 H new ATOM 0 HG CYS A 26 -0.660 3.406 -1.960 1.00 0.00 H new ATOM 368 N GLU A 27 -0.795 1.361 -4.618 1.00 0.00 N ATOM 369 CA GLU A 27 -0.178 0.075 -4.924 1.00 0.00 C ATOM 370 C GLU A 27 1.322 0.111 -4.647 1.00 0.00 C ATOM 371 O GLU A 27 2.133 -0.210 -5.515 1.00 0.00 O ATOM 372 CB GLU A 27 -0.428 -0.300 -6.387 1.00 0.00 C ATOM 373 CG GLU A 27 -1.744 -1.026 -6.612 1.00 0.00 C ATOM 374 CD GLU A 27 -1.921 -1.478 -8.049 1.00 0.00 C ATOM 375 OE1 GLU A 27 -1.323 -0.851 -8.947 1.00 0.00 O ATOM 376 OE2 GLU A 27 -2.660 -2.460 -8.274 1.00 0.00 O ATOM 0 H GLU A 27 -1.481 1.331 -3.864 1.00 0.00 H new ATOM 0 HA GLU A 27 -0.631 -0.679 -4.280 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -0.414 0.606 -6.993 1.00 0.00 H new ATOM 0 HB3 GLU A 27 0.390 -0.930 -6.737 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -1.794 -1.893 -5.953 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -2.569 -0.369 -6.337 1.00 0.00 H new ATOM 383 N VAL A 28 1.683 0.505 -3.429 1.00 0.00 N ATOM 384 CA VAL A 28 3.085 0.583 -3.036 1.00 0.00 C ATOM 385 C VAL A 28 3.276 0.133 -1.591 1.00 0.00 C ATOM 386 O VAL A 28 2.598 0.599 -0.675 1.00 0.00 O ATOM 387 CB VAL A 28 3.633 2.013 -3.193 1.00 0.00 C ATOM 388 CG1 VAL A 28 3.233 2.593 -4.541 1.00 0.00 C ATOM 389 CG2 VAL A 28 3.146 2.899 -2.057 1.00 0.00 C ATOM 0 H VAL A 28 1.024 0.775 -2.698 1.00 0.00 H new ATOM 0 HA VAL A 28 3.637 -0.084 -3.698 1.00 0.00 H new ATOM 0 HB VAL A 28 4.721 1.972 -3.150 1.00 0.00 H new ATOM 0 HG11 VAL A 28 3.629 3.604 -4.634 1.00 0.00 H new ATOM 0 HG12 VAL A 28 3.637 1.970 -5.339 1.00 0.00 H new ATOM 0 HG13 VAL A 28 2.146 2.621 -4.617 1.00 0.00 H new ATOM 0 HG21 VAL A 28 3.543 3.906 -2.185 1.00 0.00 H new ATOM 0 HG22 VAL A 28 2.057 2.935 -2.065 1.00 0.00 H new ATOM 0 HG23 VAL A 28 3.488 2.492 -1.106 1.00 0.00 H new ATOM 399 N PRO A 29 4.221 -0.794 -1.380 1.00 0.00 N ATOM 400 CA PRO A 29 4.525 -1.326 -0.049 1.00 0.00 C ATOM 401 C PRO A 29 5.199 -0.294 0.849 1.00 0.00 C ATOM 402 O PRO A 29 6.397 -0.037 0.727 1.00 0.00 O ATOM 403 CB PRO A 29 5.480 -2.487 -0.340 1.00 0.00 C ATOM 404 CG PRO A 29 6.114 -2.138 -1.642 1.00 0.00 C ATOM 405 CD PRO A 29 5.068 -1.394 -2.425 1.00 0.00 C ATOM 0 HA PRO A 29 3.623 -1.622 0.487 1.00 0.00 H new ATOM 0 HB2 PRO A 29 6.226 -2.593 0.448 1.00 0.00 H new ATOM 0 HB3 PRO A 29 4.944 -3.434 -0.402 1.00 0.00 H new ATOM 0 HG2 PRO A 29 7.001 -1.522 -1.492 1.00 0.00 H new ATOM 0 HG3 PRO A 29 6.435 -3.034 -2.173 1.00 0.00 H new ATOM 0 HD2 PRO A 29 5.512 -0.634 -3.068 1.00 0.00 H new ATOM 0 HD3 PRO A 29 4.498 -2.063 -3.070 1.00 0.00 H new ATOM 413 N THR A 30 4.421 0.296 1.752 1.00 0.00 N ATOM 414 CA THR A 30 4.943 1.301 2.669 1.00 0.00 C ATOM 415 C THR A 30 4.630 0.939 4.117 1.00 0.00 C ATOM 416 O THR A 30 3.623 0.291 4.402 1.00 0.00 O ATOM 417 CB THR A 30 4.364 2.695 2.364 1.00 0.00 C ATOM 418 OG1 THR A 30 5.079 3.695 3.098 1.00 0.00 O ATOM 419 CG2 THR A 30 2.886 2.757 2.721 1.00 0.00 C ATOM 0 H THR A 30 3.428 0.095 1.867 1.00 0.00 H new ATOM 0 HA THR A 30 6.024 1.326 2.529 1.00 0.00 H new ATOM 0 HB THR A 30 4.472 2.883 1.296 1.00 0.00 H new ATOM 0 HG1 THR A 30 4.705 4.578 2.897 1.00 0.00 H new ATOM 0 HG21 THR A 30 2.499 3.751 2.497 1.00 0.00 H new ATOM 0 HG22 THR A 30 2.340 2.015 2.139 1.00 0.00 H new ATOM 0 HG23 THR A 30 2.759 2.549 3.784 1.00 0.00 H new ATOM 427 N CYS A 31 5.499 1.362 5.028 1.00 0.00 N ATOM 428 CA CYS A 31 5.316 1.083 6.448 1.00 0.00 C ATOM 429 C CYS A 31 4.044 1.743 6.972 1.00 0.00 C ATOM 430 O CYS A 31 3.339 2.431 6.233 1.00 0.00 O ATOM 431 CB CYS A 31 6.525 1.575 7.246 1.00 0.00 C ATOM 432 SG CYS A 31 6.583 3.382 7.471 1.00 0.00 S ATOM 0 H CYS A 31 6.338 1.900 4.809 1.00 0.00 H new ATOM 0 HA CYS A 31 5.222 0.004 6.572 1.00 0.00 H new ATOM 0 HB2 CYS A 31 6.519 1.098 8.226 1.00 0.00 H new ATOM 0 HB3 CYS A 31 7.436 1.253 6.741 1.00 0.00 H new ATOM 0 HG CYS A 31 6.501 3.966 6.313 1.00 0.00 H new ATOM 437 N SER A 32 3.758 1.530 8.252 1.00 0.00 N ATOM 438 CA SER A 32 2.569 2.101 8.876 1.00 0.00 C ATOM 439 C SER A 32 2.823 3.541 9.311 1.00 0.00 C ATOM 440 O SER A 32 1.925 4.381 9.269 1.00 0.00 O ATOM 441 CB SER A 32 2.145 1.259 10.080 1.00 0.00 C ATOM 442 OG SER A 32 1.602 0.016 9.668 1.00 0.00 O ATOM 0 H SER A 32 4.333 0.966 8.878 1.00 0.00 H new ATOM 0 HA SER A 32 1.765 2.099 8.140 1.00 0.00 H new ATOM 0 HB2 SER A 32 3.004 1.087 10.728 1.00 0.00 H new ATOM 0 HB3 SER A 32 1.407 1.805 10.668 1.00 0.00 H new ATOM 0 HG SER A 32 1.340 -0.504 10.456 1.00 0.00 H new ATOM 448 N MET A 33 4.054 3.817 9.730 1.00 0.00 N ATOM 449 CA MET A 33 4.427 5.156 10.173 1.00 0.00 C ATOM 450 C MET A 33 4.114 6.191 9.098 1.00 0.00 C ATOM 451 O MET A 33 3.726 7.320 9.402 1.00 0.00 O ATOM 452 CB MET A 33 5.915 5.203 10.525 1.00 0.00 C ATOM 453 CG MET A 33 6.288 4.329 11.711 1.00 0.00 C ATOM 454 SD MET A 33 6.785 2.667 11.220 1.00 0.00 S ATOM 455 CE MET A 33 5.361 1.717 11.747 1.00 0.00 C ATOM 0 H MET A 33 4.809 3.133 9.772 1.00 0.00 H new ATOM 0 HA MET A 33 3.843 5.394 11.062 1.00 0.00 H new ATOM 0 HB2 MET A 33 6.495 4.890 9.657 1.00 0.00 H new ATOM 0 HB3 MET A 33 6.196 6.234 10.741 1.00 0.00 H new ATOM 0 HG2 MET A 33 7.102 4.800 12.262 1.00 0.00 H new ATOM 0 HG3 MET A 33 5.439 4.264 12.391 1.00 0.00 H new ATOM 0 HE1 MET A 33 5.134 0.957 11.000 1.00 0.00 H new ATOM 0 HE2 MET A 33 5.578 1.235 12.700 1.00 0.00 H new ATOM 0 HE3 MET A 33 4.504 2.380 11.862 1.00 0.00 H new ATOM 465 N CYS A 34 4.284 5.801 7.839 1.00 0.00 N ATOM 466 CA CYS A 34 4.020 6.695 6.718 1.00 0.00 C ATOM 467 C CYS A 34 2.520 6.820 6.464 1.00 0.00 C ATOM 468 O CYS A 34 2.056 7.807 5.891 1.00 0.00 O ATOM 469 CB CYS A 34 4.721 6.187 5.457 1.00 0.00 C ATOM 470 SG CYS A 34 6.523 6.453 5.450 1.00 0.00 S ATOM 0 H CYS A 34 4.604 4.871 7.569 1.00 0.00 H new ATOM 0 HA CYS A 34 4.412 7.680 6.971 1.00 0.00 H new ATOM 0 HB2 CYS A 34 4.521 5.121 5.348 1.00 0.00 H new ATOM 0 HB3 CYS A 34 4.288 6.683 4.588 1.00 0.00 H new ATOM 0 HG CYS A 34 7.113 5.412 4.942 1.00 0.00 H new ATOM 475 N LYS A 35 1.767 5.814 6.894 1.00 0.00 N ATOM 476 CA LYS A 35 0.319 5.810 6.715 1.00 0.00 C ATOM 477 C LYS A 35 -0.367 6.602 7.823 1.00 0.00 C ATOM 478 O LYS A 35 -1.312 7.350 7.571 1.00 0.00 O ATOM 479 CB LYS A 35 -0.209 4.374 6.697 1.00 0.00 C ATOM 480 CG LYS A 35 -1.723 4.282 6.781 1.00 0.00 C ATOM 481 CD LYS A 35 -2.170 2.947 7.353 1.00 0.00 C ATOM 482 CE LYS A 35 -2.353 3.020 8.861 1.00 0.00 C ATOM 483 NZ LYS A 35 -3.133 1.864 9.382 1.00 0.00 N ATOM 0 H LYS A 35 2.135 4.990 7.369 1.00 0.00 H new ATOM 0 HA LYS A 35 0.094 6.285 5.760 1.00 0.00 H new ATOM 0 HB2 LYS A 35 0.126 3.884 5.783 1.00 0.00 H new ATOM 0 HB3 LYS A 35 0.227 3.825 7.532 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -2.104 5.091 7.404 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -2.152 4.415 5.788 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -3.108 2.645 6.886 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -1.433 2.181 7.112 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -1.376 3.046 9.344 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -2.862 3.948 9.120 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -3.236 1.951 10.413 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -4.074 1.853 8.940 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -2.635 0.979 9.157 1.00 0.00 H new ATOM 497 N VAL A 36 0.114 6.434 9.050 1.00 0.00 N ATOM 498 CA VAL A 36 -0.452 7.135 10.196 1.00 0.00 C ATOM 499 C VAL A 36 0.361 8.379 10.536 1.00 0.00 C ATOM 500 O VAL A 36 -0.191 9.405 10.935 1.00 0.00 O ATOM 501 CB VAL A 36 -0.517 6.223 11.436 1.00 0.00 C ATOM 502 CG1 VAL A 36 -1.301 4.957 11.127 1.00 0.00 C ATOM 503 CG2 VAL A 36 0.884 5.887 11.924 1.00 0.00 C ATOM 0 H VAL A 36 0.895 5.818 9.276 1.00 0.00 H new ATOM 0 HA VAL A 36 -1.464 7.430 9.918 1.00 0.00 H new ATOM 0 HB VAL A 36 -1.036 6.757 12.232 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -1.336 4.325 12.014 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -2.316 5.221 10.829 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -0.814 4.416 10.316 1.00 0.00 H new ATOM 0 HG21 VAL A 36 0.819 5.242 12.800 1.00 0.00 H new ATOM 0 HG22 VAL A 36 1.431 5.372 11.134 1.00 0.00 H new ATOM 0 HG23 VAL A 36 1.408 6.806 12.188 1.00 0.00 H new ATOM 513 N PHE A 37 1.677 8.281 10.375 1.00 0.00 N ATOM 514 CA PHE A 37 2.567 9.399 10.665 1.00 0.00 C ATOM 515 C PHE A 37 3.273 9.874 9.398 1.00 0.00 C ATOM 516 O PHE A 37 4.465 10.179 9.416 1.00 0.00 O ATOM 517 CB PHE A 37 3.601 8.995 11.718 1.00 0.00 C ATOM 518 CG PHE A 37 2.997 8.363 12.939 1.00 0.00 C ATOM 519 CD1 PHE A 37 1.989 9.004 13.641 1.00 0.00 C ATOM 520 CD2 PHE A 37 3.437 7.127 13.385 1.00 0.00 C ATOM 521 CE1 PHE A 37 1.433 8.425 14.765 1.00 0.00 C ATOM 522 CE2 PHE A 37 2.884 6.543 14.509 1.00 0.00 C ATOM 523 CZ PHE A 37 1.880 7.192 15.199 1.00 0.00 C ATOM 0 H PHE A 37 2.150 7.439 10.046 1.00 0.00 H new ATOM 0 HA PHE A 37 1.965 10.220 11.054 1.00 0.00 H new ATOM 0 HB2 PHE A 37 4.310 8.298 11.271 1.00 0.00 H new ATOM 0 HB3 PHE A 37 4.167 9.877 12.017 1.00 0.00 H new ATOM 0 HD1 PHE A 37 1.634 9.967 13.306 1.00 0.00 H new ATOM 0 HD2 PHE A 37 4.221 6.614 12.848 1.00 0.00 H new ATOM 0 HE1 PHE A 37 0.649 8.936 15.304 1.00 0.00 H new ATOM 0 HE2 PHE A 37 3.237 5.580 14.847 1.00 0.00 H new ATOM 0 HZ PHE A 37 1.445 6.737 16.076 1.00 0.00 H new ATOM 533 N GLY A 38 2.528 9.935 8.299 1.00 0.00 N ATOM 534 CA GLY A 38 3.099 10.373 7.039 1.00 0.00 C ATOM 535 C GLY A 38 2.091 11.092 6.165 1.00 0.00 C ATOM 536 O GLY A 38 1.491 12.082 6.584 1.00 0.00 O ATOM 0 H GLY A 38 1.539 9.689 8.259 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.942 11.035 7.236 1.00 0.00 H new ATOM 0 HA3 GLY A 38 3.491 9.510 6.501 1.00 0.00 H new ATOM 540 N ILE A 39 1.905 10.595 4.947 1.00 0.00 N ATOM 541 CA ILE A 39 0.963 11.197 4.011 1.00 0.00 C ATOM 542 C ILE A 39 0.092 10.136 3.348 1.00 0.00 C ATOM 543 O ILE A 39 -0.679 10.432 2.435 1.00 0.00 O ATOM 544 CB ILE A 39 1.691 12.003 2.919 1.00 0.00 C ATOM 545 CG1 ILE A 39 2.420 11.060 1.960 1.00 0.00 C ATOM 546 CG2 ILE A 39 2.668 12.986 3.549 1.00 0.00 C ATOM 547 CD1 ILE A 39 3.760 10.587 2.479 1.00 0.00 C ATOM 0 H ILE A 39 2.394 9.777 4.585 1.00 0.00 H new ATOM 0 HA ILE A 39 0.332 11.872 4.590 1.00 0.00 H new ATOM 0 HB ILE A 39 0.952 12.568 2.351 1.00 0.00 H new ATOM 0 HG12 ILE A 39 1.788 10.193 1.766 1.00 0.00 H new ATOM 0 HG13 ILE A 39 2.567 11.567 1.007 1.00 0.00 H new ATOM 0 HG21 ILE A 39 3.175 13.548 2.765 1.00 0.00 H new ATOM 0 HG22 ILE A 39 2.125 13.675 4.196 1.00 0.00 H new ATOM 0 HG23 ILE A 39 3.405 12.440 4.138 1.00 0.00 H new ATOM 0 HD11 ILE A 39 4.220 9.922 1.747 1.00 0.00 H new ATOM 0 HD12 ILE A 39 4.409 11.446 2.647 1.00 0.00 H new ATOM 0 HD13 ILE A 39 3.618 10.051 3.417 1.00 0.00 H new ATOM 559 N HIS A 40 0.218 8.898 3.816 1.00 0.00 N ATOM 560 CA HIS A 40 -0.560 7.792 3.270 1.00 0.00 C ATOM 561 C HIS A 40 -1.741 7.458 4.177 1.00 0.00 C ATOM 562 O HIS A 40 -1.910 6.313 4.598 1.00 0.00 O ATOM 563 CB HIS A 40 0.325 6.558 3.090 1.00 0.00 C ATOM 564 CG HIS A 40 1.256 6.654 1.921 1.00 0.00 C ATOM 565 ND1 HIS A 40 0.929 6.207 0.659 1.00 0.00 N ATOM 566 CD2 HIS A 40 2.511 7.153 1.828 1.00 0.00 C ATOM 567 CE1 HIS A 40 1.943 6.424 -0.160 1.00 0.00 C ATOM 568 NE2 HIS A 40 2.916 6.997 0.525 1.00 0.00 N ATOM 0 H HIS A 40 0.851 8.636 4.572 1.00 0.00 H new ATOM 0 HA HIS A 40 -0.947 8.098 2.298 1.00 0.00 H new ATOM 0 HB2 HIS A 40 0.909 6.404 3.997 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -0.310 5.681 2.967 1.00 0.00 H new ATOM 0 HD2 HIS A 40 3.087 7.592 2.629 1.00 0.00 H new ATOM 0 HE1 HIS A 40 1.971 6.175 -1.211 1.00 0.00 H new ATOM 0 HE2 HIS A 40 3.821 7.278 0.148 1.00 0.00 H new ATOM 576 N LYS A 41 -2.555 8.465 4.475 1.00 0.00 N ATOM 577 CA LYS A 41 -3.720 8.279 5.332 1.00 0.00 C ATOM 578 C LYS A 41 -4.976 8.043 4.499 1.00 0.00 C ATOM 579 O LYS A 41 -5.814 7.212 4.845 1.00 0.00 O ATOM 580 CB LYS A 41 -3.915 9.500 6.233 1.00 0.00 C ATOM 581 CG LYS A 41 -2.894 9.599 7.353 1.00 0.00 C ATOM 582 CD LYS A 41 -2.952 10.952 8.043 1.00 0.00 C ATOM 583 CE LYS A 41 -2.553 10.849 9.507 1.00 0.00 C ATOM 584 NZ LYS A 41 -2.589 12.174 10.186 1.00 0.00 N ATOM 0 H LYS A 41 -2.429 9.419 4.136 1.00 0.00 H new ATOM 0 HA LYS A 41 -3.547 7.400 5.953 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -3.862 10.402 5.624 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -4.915 9.466 6.666 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -3.075 8.810 8.082 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -1.894 9.438 6.950 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -2.289 11.651 7.532 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -3.961 11.357 7.968 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -3.225 10.160 10.019 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -1.550 10.430 9.581 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -2.311 12.061 11.182 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -1.929 12.824 9.713 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -3.552 12.563 10.138 1.00 0.00 H new ATOM 598 N ALA A 42 -5.097 8.778 3.398 1.00 0.00 N ATOM 599 CA ALA A 42 -6.249 8.646 2.515 1.00 0.00 C ATOM 600 C ALA A 42 -6.254 7.288 1.820 1.00 0.00 C ATOM 601 O ALA A 42 -7.303 6.797 1.403 1.00 0.00 O ATOM 602 CB ALA A 42 -6.257 9.767 1.486 1.00 0.00 C ATOM 0 H ALA A 42 -4.411 9.471 3.097 1.00 0.00 H new ATOM 0 HA ALA A 42 -7.151 8.719 3.122 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -7.123 9.656 0.833 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -6.308 10.729 1.996 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -5.345 9.721 0.890 1.00 0.00 H new ATOM 608 N CYS A 43 -5.076 6.687 1.697 1.00 0.00 N ATOM 609 CA CYS A 43 -4.943 5.387 1.051 1.00 0.00 C ATOM 610 C CYS A 43 -5.559 4.287 1.912 1.00 0.00 C ATOM 611 O CYS A 43 -6.169 4.562 2.945 1.00 0.00 O ATOM 612 CB CYS A 43 -3.470 5.074 0.783 1.00 0.00 C ATOM 613 SG CYS A 43 -2.765 5.976 -0.634 1.00 0.00 S ATOM 0 H CYS A 43 -4.198 7.080 2.037 1.00 0.00 H new ATOM 0 HA CYS A 43 -5.477 5.425 0.102 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -2.891 5.311 1.676 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -3.363 4.003 0.608 1.00 0.00 H new ATOM 0 HG CYS A 43 -1.946 5.199 -1.279 1.00 0.00 H new ATOM 618 N GLU A 44 -5.395 3.041 1.477 1.00 0.00 N ATOM 619 CA GLU A 44 -5.936 1.901 2.208 1.00 0.00 C ATOM 620 C GLU A 44 -4.921 0.763 2.268 1.00 0.00 C ATOM 621 O GLU A 44 -4.663 0.092 1.268 1.00 0.00 O ATOM 622 CB GLU A 44 -7.228 1.412 1.550 1.00 0.00 C ATOM 623 CG GLU A 44 -7.056 1.011 0.095 1.00 0.00 C ATOM 624 CD GLU A 44 -8.375 0.939 -0.650 1.00 0.00 C ATOM 625 OE1 GLU A 44 -9.351 0.409 -0.078 1.00 0.00 O ATOM 626 OE2 GLU A 44 -8.432 1.414 -1.804 1.00 0.00 O ATOM 0 H GLU A 44 -4.893 2.796 0.624 1.00 0.00 H new ATOM 0 HA GLU A 44 -6.155 2.225 3.226 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -7.611 0.559 2.110 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -7.979 2.199 1.615 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -6.402 1.728 -0.401 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -6.561 0.041 0.045 1.00 0.00 H new ATOM 633 N VAL A 45 -4.346 0.552 3.448 1.00 0.00 N ATOM 634 CA VAL A 45 -3.360 -0.504 3.641 1.00 0.00 C ATOM 635 C VAL A 45 -4.032 -1.828 3.985 1.00 0.00 C ATOM 636 O VAL A 45 -5.136 -1.853 4.528 1.00 0.00 O ATOM 637 CB VAL A 45 -2.361 -0.143 4.756 1.00 0.00 C ATOM 638 CG1 VAL A 45 -1.598 1.123 4.400 1.00 0.00 C ATOM 639 CG2 VAL A 45 -3.083 0.015 6.086 1.00 0.00 C ATOM 0 H VAL A 45 -4.547 1.099 4.285 1.00 0.00 H new ATOM 0 HA VAL A 45 -2.820 -0.608 2.700 1.00 0.00 H new ATOM 0 HB VAL A 45 -1.641 -0.956 4.853 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -0.897 1.362 5.200 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -1.050 0.968 3.471 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -2.300 1.947 4.274 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -2.362 0.270 6.863 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -3.825 0.809 6.005 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -3.579 -0.921 6.344 1.00 0.00 H new ATOM 649 N ALA A 46 -3.359 -2.928 3.664 1.00 0.00 N ATOM 650 CA ALA A 46 -3.891 -4.257 3.942 1.00 0.00 C ATOM 651 C ALA A 46 -2.844 -5.137 4.617 1.00 0.00 C ATOM 652 O ALA A 46 -1.651 -4.833 4.619 1.00 0.00 O ATOM 653 CB ALA A 46 -4.381 -4.908 2.657 1.00 0.00 C ATOM 0 H ALA A 46 -2.445 -2.925 3.211 1.00 0.00 H new ATOM 0 HA ALA A 46 -4.733 -4.149 4.626 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -4.776 -5.900 2.879 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -5.167 -4.295 2.215 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -3.552 -4.996 1.955 1.00 0.00 H new ATOM 659 N PRO A 47 -3.298 -6.254 5.204 1.00 0.00 N ATOM 660 CA PRO A 47 -2.417 -7.201 5.894 1.00 0.00 C ATOM 661 C PRO A 47 -1.512 -7.959 4.929 1.00 0.00 C ATOM 662 O PRO A 47 -1.855 -9.048 4.467 1.00 0.00 O ATOM 663 CB PRO A 47 -3.393 -8.161 6.578 1.00 0.00 C ATOM 664 CG PRO A 47 -4.633 -8.089 5.756 1.00 0.00 C ATOM 665 CD PRO A 47 -4.708 -6.679 5.240 1.00 0.00 C ATOM 0 HA PRO A 47 -1.739 -6.698 6.584 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -2.996 -9.176 6.607 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -3.584 -7.864 7.609 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -4.598 -8.804 4.934 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -5.512 -8.333 6.353 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -5.166 -6.636 4.252 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -5.303 -6.042 5.895 1.00 0.00 H new ATOM 673 N LEU A 48 -0.356 -7.377 4.628 1.00 0.00 N ATOM 674 CA LEU A 48 0.599 -7.999 3.717 1.00 0.00 C ATOM 675 C LEU A 48 0.541 -9.520 3.822 1.00 0.00 C ATOM 676 O LEU A 48 0.250 -10.208 2.844 1.00 0.00 O ATOM 677 CB LEU A 48 2.016 -7.510 4.020 1.00 0.00 C ATOM 678 CG LEU A 48 3.040 -7.679 2.897 1.00 0.00 C ATOM 679 CD1 LEU A 48 2.666 -6.820 1.700 1.00 0.00 C ATOM 680 CD2 LEU A 48 4.436 -7.331 3.391 1.00 0.00 C ATOM 0 H LEU A 48 -0.057 -6.476 5.001 1.00 0.00 H new ATOM 0 HA LEU A 48 0.332 -7.713 2.700 1.00 0.00 H new ATOM 0 HB2 LEU A 48 1.966 -6.453 4.282 1.00 0.00 H new ATOM 0 HB3 LEU A 48 2.381 -8.040 4.900 1.00 0.00 H new ATOM 0 HG LEU A 48 3.038 -8.723 2.583 1.00 0.00 H new ATOM 0 HD11 LEU A 48 3.406 -6.953 0.911 1.00 0.00 H new ATOM 0 HD12 LEU A 48 1.685 -7.118 1.331 1.00 0.00 H new ATOM 0 HD13 LEU A 48 2.639 -5.772 1.999 1.00 0.00 H new ATOM 0 HD21 LEU A 48 5.151 -7.457 2.578 1.00 0.00 H new ATOM 0 HD22 LEU A 48 4.454 -6.296 3.733 1.00 0.00 H new ATOM 0 HD23 LEU A 48 4.705 -7.990 4.216 1.00 0.00 H new