USER MOD reduce.3.24.130724 H: found=0, std=0, add=328, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 328 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 37 GLN : amide:sc= 0.54 K(o=0.6,f=-0.13) USER MOD Set 1.2: A 44 HIS : no HE2:sc= 0.0569 K(o=0.6,f=-4.3!) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 ASN : amide:sc= -0.0398 K(o=-0.04,f=-1.2!) USER MOD Single : A 16 SER OG : rot 180:sc= 0.00996 USER MOD Single : A 24 SER OG : rot 85:sc= 0.0248 USER MOD Single : A 27 MET CE :methyl 178:sc= -2.87 (180deg=-2.87) USER MOD Single : A 28 SER OG : rot 91:sc= 0.042 USER MOD Single : A 30 LYS NZ :NH3+ -168:sc= -0.0054 (180deg=-0.0968) USER MOD Single : A 31 MET CE :methyl 143:sc= -0.318 (180deg=-0.746) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0.00782 USER MOD Single : A 46 THR OG1 : rot -160:sc= 0 USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 140:sc= 1.23 (180deg=0.169) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 183 N TYR A 14 -5.495 -7.810 -1.054 1.00 0.00 N ATOM 184 CA TYR A 14 -5.330 -6.721 -2.004 1.00 0.00 C ATOM 185 C TYR A 14 -4.280 -7.091 -3.058 1.00 0.00 C ATOM 186 O TYR A 14 -3.441 -7.968 -2.834 1.00 0.00 O ATOM 187 CB TYR A 14 -4.968 -5.432 -1.258 1.00 0.00 C ATOM 188 CG TYR A 14 -3.590 -5.454 -0.611 1.00 0.00 C ATOM 189 CD1 TYR A 14 -2.462 -5.040 -1.342 1.00 0.00 C ATOM 190 CD2 TYR A 14 -3.421 -5.899 0.713 1.00 0.00 C ATOM 191 CE1 TYR A 14 -1.177 -5.105 -0.780 1.00 0.00 C ATOM 192 CE2 TYR A 14 -2.135 -6.007 1.268 1.00 0.00 C ATOM 193 CZ TYR A 14 -1.004 -5.599 0.532 1.00 0.00 C ATOM 194 OH TYR A 14 0.239 -5.737 1.066 1.00 0.00 O ATOM 0 HA TYR A 14 -6.269 -6.548 -2.530 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -5.017 -4.596 -1.955 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -5.717 -5.249 -0.487 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -2.586 -4.667 -2.348 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -4.285 -6.159 1.306 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.321 -4.777 -1.351 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -2.012 -6.405 2.264 1.00 0.00 H new ATOM 0 HH TYR A 14 0.166 -6.089 1.978 1.00 0.00 H new ATOM 204 N ASN A 15 -4.305 -6.377 -4.180 1.00 0.00 N ATOM 205 CA ASN A 15 -3.384 -6.497 -5.308 1.00 0.00 C ATOM 206 C ASN A 15 -2.493 -5.264 -5.346 1.00 0.00 C ATOM 207 O ASN A 15 -2.844 -4.241 -4.758 1.00 0.00 O ATOM 208 CB ASN A 15 -4.162 -6.654 -6.624 1.00 0.00 C ATOM 209 CG ASN A 15 -4.775 -8.041 -6.770 1.00 0.00 C ATOM 210 OD1 ASN A 15 -4.242 -9.024 -6.257 1.00 0.00 O ATOM 211 ND2 ASN A 15 -5.911 -8.156 -7.425 1.00 0.00 N ATOM 0 H ASN A 15 -5.010 -5.657 -4.336 1.00 0.00 H new ATOM 0 HA ASN A 15 -2.765 -7.385 -5.185 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -4.951 -5.904 -6.669 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -3.494 -6.464 -7.464 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -6.360 -9.068 -7.512 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -6.343 -7.333 -7.846 1.00 0.00 H new ATOM 218 N SER A 16 -1.341 -5.345 -6.010 1.00 0.00 N ATOM 219 CA SER A 16 -0.414 -4.227 -6.170 1.00 0.00 C ATOM 220 C SER A 16 -1.121 -2.951 -6.646 1.00 0.00 C ATOM 221 O SER A 16 -0.791 -1.849 -6.214 1.00 0.00 O ATOM 222 CB SER A 16 0.705 -4.646 -7.133 1.00 0.00 C ATOM 223 OG SER A 16 0.206 -5.413 -8.225 1.00 0.00 O ATOM 0 H SER A 16 -1.021 -6.203 -6.459 1.00 0.00 H new ATOM 0 HA SER A 16 0.016 -3.984 -5.198 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.208 -3.757 -7.514 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.451 -5.228 -6.592 1.00 0.00 H new ATOM 0 HG SER A 16 0.947 -5.660 -8.817 1.00 0.00 H new ATOM 229 N GLU A 17 -2.102 -3.102 -7.529 1.00 0.00 N ATOM 230 CA GLU A 17 -2.901 -2.026 -8.097 1.00 0.00 C ATOM 231 C GLU A 17 -3.702 -1.333 -6.983 1.00 0.00 C ATOM 232 O GLU A 17 -3.660 -0.109 -6.866 1.00 0.00 O ATOM 233 CB GLU A 17 -3.830 -2.634 -9.161 1.00 0.00 C ATOM 234 CG GLU A 17 -3.072 -3.397 -10.266 1.00 0.00 C ATOM 235 CD GLU A 17 -4.002 -4.347 -11.013 1.00 0.00 C ATOM 236 OE1 GLU A 17 -4.554 -5.267 -10.361 1.00 0.00 O ATOM 237 OE2 GLU A 17 -4.214 -4.171 -12.236 1.00 0.00 O ATOM 0 H GLU A 17 -2.373 -4.019 -7.883 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.266 -1.273 -8.563 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.532 -3.313 -8.676 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -4.419 -1.838 -9.617 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -2.633 -2.687 -10.967 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.249 -3.960 -9.825 1.00 0.00 H new ATOM 244 N ILE A 18 -4.384 -2.133 -6.151 1.00 0.00 N ATOM 245 CA ILE A 18 -5.220 -1.716 -5.024 1.00 0.00 C ATOM 246 C ILE A 18 -4.380 -1.024 -3.952 1.00 0.00 C ATOM 247 O ILE A 18 -4.842 -0.067 -3.333 1.00 0.00 O ATOM 248 CB ILE A 18 -5.933 -2.956 -4.421 1.00 0.00 C ATOM 249 CG1 ILE A 18 -6.997 -3.559 -5.361 1.00 0.00 C ATOM 250 CG2 ILE A 18 -6.552 -2.661 -3.045 1.00 0.00 C ATOM 251 CD1 ILE A 18 -8.327 -2.811 -5.266 1.00 0.00 C ATOM 0 H ILE A 18 -4.363 -3.147 -6.256 1.00 0.00 H new ATOM 0 HA ILE A 18 -5.965 -1.006 -5.384 1.00 0.00 H new ATOM 0 HB ILE A 18 -5.147 -3.700 -4.293 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -6.634 -3.527 -6.388 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -7.151 -4.608 -5.110 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -7.039 -3.559 -2.665 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -5.769 -2.352 -2.352 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -7.288 -1.862 -3.141 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -9.050 -3.266 -5.943 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -8.703 -2.865 -4.244 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -8.178 -1.767 -5.543 1.00 0.00 H new ATOM 263 N LEU A 19 -3.185 -1.549 -3.674 1.00 0.00 N ATOM 264 CA LEU A 19 -2.334 -1.006 -2.626 1.00 0.00 C ATOM 265 C LEU A 19 -2.052 0.465 -2.913 1.00 0.00 C ATOM 266 O LEU A 19 -2.170 1.295 -2.016 1.00 0.00 O ATOM 267 CB LEU A 19 -1.066 -1.862 -2.491 1.00 0.00 C ATOM 268 CG LEU A 19 0.012 -1.259 -1.578 1.00 0.00 C ATOM 269 CD1 LEU A 19 -0.496 -1.084 -0.141 1.00 0.00 C ATOM 270 CD2 LEU A 19 1.222 -2.200 -1.553 1.00 0.00 C ATOM 0 H LEU A 19 -2.789 -2.351 -4.164 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.836 -1.046 -1.659 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -1.344 -2.843 -2.106 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.640 -2.018 -3.482 1.00 0.00 H new ATOM 0 HG LEU A 19 0.280 -0.279 -1.972 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.295 -0.655 0.475 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -1.359 -0.418 -0.139 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.785 -2.054 0.263 1.00 0.00 H new ATOM 0 HD21 LEU A 19 1.995 -1.782 -0.908 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.917 -3.174 -1.171 1.00 0.00 H new ATOM 0 HD23 LEU A 19 1.615 -2.314 -2.563 1.00 0.00 H new ATOM 282 N GLU A 20 -1.743 0.778 -4.168 1.00 0.00 N ATOM 283 CA GLU A 20 -1.469 2.133 -4.606 1.00 0.00 C ATOM 284 C GLU A 20 -2.701 3.027 -4.484 1.00 0.00 C ATOM 285 O GLU A 20 -2.557 4.167 -4.054 1.00 0.00 O ATOM 286 CB GLU A 20 -0.950 2.091 -6.043 1.00 0.00 C ATOM 287 CG GLU A 20 0.488 1.569 -6.084 1.00 0.00 C ATOM 288 CD GLU A 20 1.457 2.575 -5.480 1.00 0.00 C ATOM 289 OE1 GLU A 20 1.615 3.651 -6.105 1.00 0.00 O ATOM 290 OE2 GLU A 20 2.057 2.275 -4.429 1.00 0.00 O ATOM 0 H GLU A 20 -1.676 0.086 -4.914 1.00 0.00 H new ATOM 0 HA GLU A 20 -0.708 2.569 -3.959 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -1.592 1.451 -6.648 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -0.992 3.089 -6.480 1.00 0.00 H new ATOM 0 HG2 GLU A 20 0.551 0.627 -5.539 1.00 0.00 H new ATOM 0 HG3 GLU A 20 0.772 1.360 -7.115 1.00 0.00 H new ATOM 297 N GLU A 21 -3.903 2.531 -4.787 1.00 0.00 N ATOM 298 CA GLU A 21 -5.147 3.236 -4.554 1.00 0.00 C ATOM 299 C GLU A 21 -5.264 3.740 -3.124 1.00 0.00 C ATOM 300 O GLU A 21 -5.433 4.944 -2.903 1.00 0.00 O ATOM 301 CB GLU A 21 -6.329 2.393 -4.926 1.00 0.00 C ATOM 302 CG GLU A 21 -6.446 2.030 -6.397 1.00 0.00 C ATOM 303 CD GLU A 21 -6.237 3.209 -7.347 1.00 0.00 C ATOM 304 OE1 GLU A 21 -6.942 4.237 -7.213 1.00 0.00 O ATOM 305 OE2 GLU A 21 -5.389 3.119 -8.264 1.00 0.00 O ATOM 0 H GLU A 21 -4.032 1.611 -5.208 1.00 0.00 H new ATOM 0 HA GLU A 21 -5.139 4.112 -5.203 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -6.291 1.471 -4.346 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -7.235 2.920 -4.628 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -5.715 1.256 -6.629 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -7.432 1.601 -6.578 1.00 0.00 H new ATOM 312 N ALA A 22 -5.163 2.813 -2.173 1.00 0.00 N ATOM 313 CA ALA A 22 -5.296 3.065 -0.745 1.00 0.00 C ATOM 314 C ALA A 22 -4.152 3.899 -0.182 1.00 0.00 C ATOM 315 O ALA A 22 -4.262 4.422 0.927 1.00 0.00 O ATOM 316 CB ALA A 22 -5.318 1.722 -0.035 1.00 0.00 C ATOM 0 H ALA A 22 -4.980 1.833 -2.386 1.00 0.00 H new ATOM 0 HA ALA A 22 -6.214 3.630 -0.585 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -5.417 1.880 1.039 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -6.162 1.134 -0.395 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -4.390 1.187 -0.239 1.00 0.00 H new ATOM 322 N ILE A 23 -3.056 4.025 -0.919 1.00 0.00 N ATOM 323 CA ILE A 23 -1.981 4.942 -0.576 1.00 0.00 C ATOM 324 C ILE A 23 -2.394 6.326 -1.066 1.00 0.00 C ATOM 325 O ILE A 23 -2.444 7.276 -0.283 1.00 0.00 O ATOM 326 CB ILE A 23 -0.663 4.413 -1.173 1.00 0.00 C ATOM 327 CG1 ILE A 23 -0.181 3.238 -0.300 1.00 0.00 C ATOM 328 CG2 ILE A 23 0.421 5.494 -1.267 1.00 0.00 C ATOM 329 CD1 ILE A 23 0.783 2.333 -1.064 1.00 0.00 C ATOM 0 H ILE A 23 -2.889 3.492 -1.773 1.00 0.00 H new ATOM 0 HA ILE A 23 -1.805 5.018 0.497 1.00 0.00 H new ATOM 0 HB ILE A 23 -0.851 4.086 -2.196 1.00 0.00 H new ATOM 0 HG12 ILE A 23 0.311 3.624 0.593 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -1.040 2.656 0.036 1.00 0.00 H new ATOM 0 HG21 ILE A 23 1.327 5.065 -1.695 1.00 0.00 H new ATOM 0 HG22 ILE A 23 0.070 6.307 -1.902 1.00 0.00 H new ATOM 0 HG23 ILE A 23 0.638 5.880 -0.271 1.00 0.00 H new ATOM 0 HD11 ILE A 23 1.103 1.515 -0.419 1.00 0.00 H new ATOM 0 HD12 ILE A 23 0.282 1.927 -1.943 1.00 0.00 H new ATOM 0 HD13 ILE A 23 1.653 2.910 -1.377 1.00 0.00 H new ATOM 341 N SER A 24 -2.730 6.445 -2.346 1.00 0.00 N ATOM 342 CA SER A 24 -3.068 7.687 -3.005 1.00 0.00 C ATOM 343 C SER A 24 -4.266 8.405 -2.373 1.00 0.00 C ATOM 344 O SER A 24 -4.285 9.635 -2.412 1.00 0.00 O ATOM 345 CB SER A 24 -3.272 7.377 -4.488 1.00 0.00 C ATOM 346 OG SER A 24 -2.013 7.109 -5.076 1.00 0.00 O ATOM 0 H SER A 24 -2.774 5.641 -2.973 1.00 0.00 H new ATOM 0 HA SER A 24 -2.251 8.398 -2.883 1.00 0.00 H new ATOM 0 HB2 SER A 24 -3.934 6.519 -4.607 1.00 0.00 H new ATOM 0 HB3 SER A 24 -3.750 8.220 -4.987 1.00 0.00 H new ATOM 0 HG SER A 24 -1.782 6.167 -4.939 1.00 0.00 H new ATOM 352 N VAL A 25 -5.228 7.715 -1.748 1.00 0.00 N ATOM 353 CA VAL A 25 -6.249 8.367 -0.919 1.00 0.00 C ATOM 354 C VAL A 25 -5.561 9.130 0.225 1.00 0.00 C ATOM 355 O VAL A 25 -5.672 10.348 0.326 1.00 0.00 O ATOM 356 CB VAL A 25 -7.342 7.378 -0.415 1.00 0.00 C ATOM 357 CG1 VAL A 25 -8.613 7.376 -1.261 1.00 0.00 C ATOM 358 CG2 VAL A 25 -6.876 5.964 -0.243 1.00 0.00 C ATOM 0 H VAL A 25 -5.321 6.701 -1.801 1.00 0.00 H new ATOM 0 HA VAL A 25 -6.791 9.083 -1.537 1.00 0.00 H new ATOM 0 HB VAL A 25 -7.575 7.779 0.572 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -9.325 6.662 -0.846 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.054 8.373 -1.257 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -8.368 7.091 -2.284 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -7.703 5.349 0.110 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -6.520 5.579 -1.199 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -6.065 5.934 0.485 1.00 0.00 H new ATOM 368 N VAL A 26 -4.834 8.435 1.089 1.00 0.00 N ATOM 369 CA VAL A 26 -4.158 8.977 2.265 1.00 0.00 C ATOM 370 C VAL A 26 -3.189 10.106 1.889 1.00 0.00 C ATOM 371 O VAL A 26 -3.133 11.122 2.584 1.00 0.00 O ATOM 372 CB VAL A 26 -3.460 7.830 3.029 1.00 0.00 C ATOM 373 CG1 VAL A 26 -2.834 8.320 4.339 1.00 0.00 C ATOM 374 CG2 VAL A 26 -4.454 6.715 3.389 1.00 0.00 C ATOM 0 H VAL A 26 -4.691 7.430 0.986 1.00 0.00 H new ATOM 0 HA VAL A 26 -4.898 9.427 2.927 1.00 0.00 H new ATOM 0 HB VAL A 26 -2.685 7.452 2.362 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -2.353 7.484 4.847 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -2.092 9.089 4.123 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -3.611 8.736 4.980 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -3.933 5.922 3.926 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.244 7.122 4.020 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -4.891 6.309 2.477 1.00 0.00 H new ATOM 384 N MET A 27 -2.456 9.965 0.785 1.00 0.00 N ATOM 385 CA MET A 27 -1.532 10.983 0.296 1.00 0.00 C ATOM 386 C MET A 27 -2.252 12.276 -0.054 1.00 0.00 C ATOM 387 O MET A 27 -1.822 13.354 0.363 1.00 0.00 O ATOM 388 CB MET A 27 -0.820 10.475 -0.950 1.00 0.00 C ATOM 389 CG MET A 27 0.213 9.427 -0.592 1.00 0.00 C ATOM 390 SD MET A 27 1.170 8.991 -2.042 1.00 0.00 S ATOM 391 CE MET A 27 2.557 8.275 -1.163 1.00 0.00 C ATOM 0 H MET A 27 -2.489 9.130 0.200 1.00 0.00 H new ATOM 0 HA MET A 27 -0.817 11.186 1.094 1.00 0.00 H new ATOM 0 HB2 MET A 27 -1.548 10.052 -1.643 1.00 0.00 H new ATOM 0 HB3 MET A 27 -0.337 11.307 -1.463 1.00 0.00 H new ATOM 0 HG2 MET A 27 0.872 9.806 0.189 1.00 0.00 H new ATOM 0 HG3 MET A 27 -0.279 8.541 -0.191 1.00 0.00 H new ATOM 0 HE1 MET A 27 3.284 7.893 -1.880 1.00 0.00 H new ATOM 0 HE2 MET A 27 3.027 9.037 -0.541 1.00 0.00 H new ATOM 0 HE3 MET A 27 2.206 7.458 -0.532 1.00 0.00 H new ATOM 401 N SER A 28 -3.336 12.176 -0.820 1.00 0.00 N ATOM 402 CA SER A 28 -4.158 13.313 -1.190 1.00 0.00 C ATOM 403 C SER A 28 -5.047 13.797 -0.032 1.00 0.00 C ATOM 404 O SER A 28 -5.827 14.739 -0.210 1.00 0.00 O ATOM 405 CB SER A 28 -4.977 12.912 -2.412 1.00 0.00 C ATOM 406 OG SER A 28 -4.139 12.583 -3.513 1.00 0.00 O ATOM 0 H SER A 28 -3.667 11.291 -1.203 1.00 0.00 H new ATOM 0 HA SER A 28 -3.520 14.164 -1.430 1.00 0.00 H new ATOM 0 HB2 SER A 28 -5.608 12.058 -2.165 1.00 0.00 H new ATOM 0 HB3 SER A 28 -5.642 13.729 -2.690 1.00 0.00 H new ATOM 0 HG SER A 28 -3.943 11.623 -3.500 1.00 0.00 H new ATOM 412 N GLY A 29 -4.951 13.188 1.156 1.00 0.00 N ATOM 413 CA GLY A 29 -5.696 13.642 2.314 1.00 0.00 C ATOM 414 C GLY A 29 -7.150 13.211 2.266 1.00 0.00 C ATOM 415 O GLY A 29 -7.981 13.873 2.881 1.00 0.00 O ATOM 0 H GLY A 29 -4.359 12.376 1.331 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -5.232 13.249 3.219 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -5.643 14.729 2.375 1.00 0.00 H new ATOM 419 N LYS A 30 -7.479 12.161 1.511 1.00 0.00 N ATOM 420 CA LYS A 30 -8.857 11.712 1.318 1.00 0.00 C ATOM 421 C LYS A 30 -9.367 11.041 2.588 1.00 0.00 C ATOM 422 O LYS A 30 -10.572 11.033 2.849 1.00 0.00 O ATOM 423 CB LYS A 30 -8.887 10.736 0.128 1.00 0.00 C ATOM 424 CG LYS A 30 -8.312 11.321 -1.181 1.00 0.00 C ATOM 425 CD LYS A 30 -9.017 12.552 -1.751 1.00 0.00 C ATOM 426 CE LYS A 30 -10.307 12.160 -2.482 1.00 0.00 C ATOM 427 NZ LYS A 30 -10.070 11.482 -3.776 1.00 0.00 N ATOM 0 H LYS A 30 -6.791 11.595 1.014 1.00 0.00 H new ATOM 0 HA LYS A 30 -9.508 12.560 1.106 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -8.324 9.841 0.392 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -9.917 10.425 -0.047 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -7.267 11.577 -1.009 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -8.328 10.538 -1.939 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -9.249 13.248 -0.945 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -8.349 13.072 -2.438 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -10.894 11.504 -1.839 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -10.904 13.056 -2.654 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -10.962 11.427 -4.308 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -9.371 12.020 -4.327 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -9.710 10.521 -3.604 1.00 0.00 H new ATOM 441 N MET A 31 -8.456 10.472 3.373 1.00 0.00 N ATOM 442 CA MET A 31 -8.680 9.772 4.622 1.00 0.00 C ATOM 443 C MET A 31 -7.323 9.590 5.311 1.00 0.00 C ATOM 444 O MET A 31 -6.304 10.027 4.774 1.00 0.00 O ATOM 445 CB MET A 31 -9.330 8.412 4.351 1.00 0.00 C ATOM 446 CG MET A 31 -8.519 7.488 3.457 1.00 0.00 C ATOM 447 SD MET A 31 -9.435 6.136 2.666 1.00 0.00 S ATOM 448 CE MET A 31 -10.818 6.935 1.858 1.00 0.00 C ATOM 0 H MET A 31 -7.466 10.494 3.127 1.00 0.00 H new ATOM 0 HA MET A 31 -9.351 10.343 5.264 1.00 0.00 H new ATOM 0 HB2 MET A 31 -9.505 7.912 5.304 1.00 0.00 H new ATOM 0 HB3 MET A 31 -10.305 8.575 3.892 1.00 0.00 H new ATOM 0 HG2 MET A 31 -8.052 8.089 2.676 1.00 0.00 H new ATOM 0 HG3 MET A 31 -7.714 7.055 4.051 1.00 0.00 H new ATOM 0 HE1 MET A 31 -11.021 6.439 0.909 1.00 0.00 H new ATOM 0 HE2 MET A 31 -11.699 6.871 2.497 1.00 0.00 H new ATOM 0 HE3 MET A 31 -10.577 7.982 1.675 1.00 0.00 H new ATOM 458 N SER A 32 -7.305 8.907 6.454 1.00 0.00 N ATOM 459 CA SER A 32 -6.092 8.556 7.187 1.00 0.00 C ATOM 460 C SER A 32 -5.716 7.083 6.953 1.00 0.00 C ATOM 461 O SER A 32 -6.465 6.354 6.294 1.00 0.00 O ATOM 462 CB SER A 32 -6.340 8.854 8.663 1.00 0.00 C ATOM 463 OG SER A 32 -6.878 10.152 8.850 1.00 0.00 O ATOM 0 H SER A 32 -8.156 8.574 6.907 1.00 0.00 H new ATOM 0 HA SER A 32 -5.246 9.146 6.833 1.00 0.00 H new ATOM 0 HB2 SER A 32 -7.025 8.113 9.074 1.00 0.00 H new ATOM 0 HB3 SER A 32 -5.404 8.764 9.215 1.00 0.00 H new ATOM 0 HG SER A 32 -7.026 10.310 9.806 1.00 0.00 H new ATOM 469 N VAL A 33 -4.570 6.640 7.488 1.00 0.00 N ATOM 470 CA VAL A 33 -4.054 5.277 7.331 1.00 0.00 C ATOM 471 C VAL A 33 -5.088 4.269 7.853 1.00 0.00 C ATOM 472 O VAL A 33 -5.516 3.398 7.099 1.00 0.00 O ATOM 473 CB VAL A 33 -2.663 5.151 8.009 1.00 0.00 C ATOM 474 CG1 VAL A 33 -2.035 3.754 7.900 1.00 0.00 C ATOM 475 CG2 VAL A 33 -1.665 6.149 7.399 1.00 0.00 C ATOM 0 H VAL A 33 -3.964 7.234 8.054 1.00 0.00 H new ATOM 0 HA VAL A 33 -3.900 5.048 6.277 1.00 0.00 H new ATOM 0 HB VAL A 33 -2.852 5.360 9.062 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -1.066 3.751 8.399 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -2.690 3.023 8.374 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -1.903 3.495 6.849 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -0.698 6.042 7.890 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -1.555 5.948 6.333 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -2.034 7.165 7.541 1.00 0.00 H new ATOM 485 N SER A 34 -5.557 4.428 9.095 1.00 0.00 N ATOM 486 CA SER A 34 -6.546 3.565 9.742 1.00 0.00 C ATOM 487 C SER A 34 -7.782 3.376 8.870 1.00 0.00 C ATOM 488 O SER A 34 -8.339 2.276 8.790 1.00 0.00 O ATOM 489 CB SER A 34 -6.942 4.199 11.089 1.00 0.00 C ATOM 490 OG SER A 34 -7.800 3.364 11.838 1.00 0.00 O ATOM 0 H SER A 34 -5.246 5.190 9.698 1.00 0.00 H new ATOM 0 HA SER A 34 -6.106 2.580 9.899 1.00 0.00 H new ATOM 0 HB2 SER A 34 -6.043 4.408 11.669 1.00 0.00 H new ATOM 0 HB3 SER A 34 -7.434 5.155 10.908 1.00 0.00 H new ATOM 0 HG SER A 34 -8.026 3.802 12.685 1.00 0.00 H new ATOM 496 N LYS A 35 -8.221 4.471 8.247 1.00 0.00 N ATOM 497 CA LYS A 35 -9.408 4.501 7.428 1.00 0.00 C ATOM 498 C LYS A 35 -9.184 3.628 6.203 1.00 0.00 C ATOM 499 O LYS A 35 -9.762 2.542 6.131 1.00 0.00 O ATOM 500 CB LYS A 35 -9.769 5.948 7.115 1.00 0.00 C ATOM 501 CG LYS A 35 -11.001 6.004 6.204 1.00 0.00 C ATOM 502 CD LYS A 35 -11.932 7.130 6.607 1.00 0.00 C ATOM 503 CE LYS A 35 -13.038 7.318 5.572 1.00 0.00 C ATOM 504 NZ LYS A 35 -13.798 8.550 5.830 1.00 0.00 N ATOM 0 H LYS A 35 -7.745 5.371 8.306 1.00 0.00 H new ATOM 0 HA LYS A 35 -10.270 4.084 7.949 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -9.968 6.489 8.040 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -8.927 6.443 6.631 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -10.685 6.142 5.170 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -11.534 5.054 6.250 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -12.372 6.913 7.580 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -11.366 8.055 6.713 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -12.603 7.357 4.573 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -13.711 6.460 5.593 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -14.544 8.655 5.113 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -14.231 8.500 6.774 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -13.158 9.368 5.786 1.00 0.00 H new ATOM 518 N ALA A 36 -8.357 4.093 5.263 1.00 0.00 N ATOM 519 CA ALA A 36 -8.081 3.418 4.006 1.00 0.00 C ATOM 520 C ALA A 36 -7.664 1.965 4.181 1.00 0.00 C ATOM 521 O ALA A 36 -8.107 1.141 3.390 1.00 0.00 O ATOM 522 CB ALA A 36 -6.961 4.162 3.266 1.00 0.00 C ATOM 0 H ALA A 36 -7.851 4.973 5.364 1.00 0.00 H new ATOM 0 HA ALA A 36 -9.011 3.424 3.437 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -6.751 3.658 2.322 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -7.274 5.187 3.068 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -6.061 4.170 3.881 1.00 0.00 H new ATOM 528 N GLN A 37 -6.875 1.624 5.202 1.00 0.00 N ATOM 529 CA GLN A 37 -6.548 0.252 5.547 1.00 0.00 C ATOM 530 C GLN A 37 -7.821 -0.590 5.501 1.00 0.00 C ATOM 531 O GLN A 37 -7.913 -1.540 4.723 1.00 0.00 O ATOM 532 CB GLN A 37 -5.859 0.263 6.923 1.00 0.00 C ATOM 533 CG GLN A 37 -5.987 -1.036 7.742 1.00 0.00 C ATOM 534 CD GLN A 37 -6.572 -0.819 9.126 1.00 0.00 C ATOM 535 OE1 GLN A 37 -6.086 -0.012 9.914 1.00 0.00 O ATOM 536 NE2 GLN A 37 -7.597 -1.576 9.482 1.00 0.00 N ATOM 0 H GLN A 37 -6.441 2.311 5.819 1.00 0.00 H new ATOM 0 HA GLN A 37 -5.856 -0.202 4.838 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -4.800 0.477 6.777 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -6.272 1.083 7.510 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -6.615 -1.741 7.196 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -5.003 -1.494 7.839 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -7.993 -2.243 8.819 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -7.991 -1.493 10.419 1.00 0.00 H new ATOM 545 N SER A 38 -8.798 -0.240 6.334 1.00 0.00 N ATOM 546 CA SER A 38 -10.000 -1.030 6.466 1.00 0.00 C ATOM 547 C SER A 38 -10.847 -0.946 5.184 1.00 0.00 C ATOM 548 O SER A 38 -11.491 -1.933 4.820 1.00 0.00 O ATOM 549 CB SER A 38 -10.764 -0.530 7.693 1.00 0.00 C ATOM 550 OG SER A 38 -11.827 -1.387 8.057 1.00 0.00 O ATOM 0 H SER A 38 -8.772 0.590 6.926 1.00 0.00 H new ATOM 0 HA SER A 38 -9.753 -2.083 6.605 1.00 0.00 H new ATOM 0 HB2 SER A 38 -10.075 -0.435 8.532 1.00 0.00 H new ATOM 0 HB3 SER A 38 -11.158 0.466 7.490 1.00 0.00 H new ATOM 0 HG SER A 38 -12.283 -1.026 8.846 1.00 0.00 H new ATOM 556 N ILE A 39 -10.860 0.206 4.495 1.00 0.00 N ATOM 557 CA ILE A 39 -11.620 0.405 3.257 1.00 0.00 C ATOM 558 C ILE A 39 -11.131 -0.577 2.189 1.00 0.00 C ATOM 559 O ILE A 39 -11.921 -1.324 1.616 1.00 0.00 O ATOM 560 CB ILE A 39 -11.599 1.879 2.786 1.00 0.00 C ATOM 561 CG1 ILE A 39 -12.312 2.725 3.859 1.00 0.00 C ATOM 562 CG2 ILE A 39 -12.278 2.044 1.413 1.00 0.00 C ATOM 563 CD1 ILE A 39 -12.538 4.186 3.504 1.00 0.00 C ATOM 0 H ILE A 39 -10.337 1.032 4.787 1.00 0.00 H new ATOM 0 HA ILE A 39 -12.670 0.189 3.451 1.00 0.00 H new ATOM 0 HB ILE A 39 -10.568 2.212 2.663 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -13.278 2.268 4.072 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -11.728 2.680 4.778 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -12.245 3.092 1.114 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -11.754 1.439 0.673 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -13.316 1.719 1.479 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -13.046 4.686 4.328 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -11.578 4.669 3.323 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -13.152 4.251 2.606 1.00 0.00 H new ATOM 575 N TYR A 40 -9.833 -0.550 1.908 1.00 0.00 N ATOM 576 CA TYR A 40 -9.213 -1.210 0.769 1.00 0.00 C ATOM 577 C TYR A 40 -8.777 -2.640 1.102 1.00 0.00 C ATOM 578 O TYR A 40 -8.512 -3.429 0.192 1.00 0.00 O ATOM 579 CB TYR A 40 -8.026 -0.342 0.339 1.00 0.00 C ATOM 580 CG TYR A 40 -8.417 0.928 -0.409 1.00 0.00 C ATOM 581 CD1 TYR A 40 -8.736 2.114 0.287 1.00 0.00 C ATOM 582 CD2 TYR A 40 -8.338 0.968 -1.809 1.00 0.00 C ATOM 583 CE1 TYR A 40 -9.002 3.315 -0.394 1.00 0.00 C ATOM 584 CE2 TYR A 40 -8.603 2.160 -2.494 1.00 0.00 C ATOM 585 CZ TYR A 40 -8.970 3.330 -1.804 1.00 0.00 C ATOM 586 OH TYR A 40 -9.258 4.462 -2.499 1.00 0.00 O ATOM 0 H TYR A 40 -9.161 -0.049 2.489 1.00 0.00 H new ATOM 0 HA TYR A 40 -9.930 -1.308 -0.046 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -7.453 -0.067 1.224 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -7.368 -0.935 -0.295 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -8.777 2.099 1.366 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -8.072 0.078 -2.360 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -9.228 4.216 0.157 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -8.524 2.182 -3.571 1.00 0.00 H new ATOM 0 HH TYR A 40 -9.184 4.284 -3.460 1.00 0.00 H new ATOM 596 N GLY A 41 -8.711 -2.991 2.389 1.00 0.00 N ATOM 597 CA GLY A 41 -8.358 -4.324 2.854 1.00 0.00 C ATOM 598 C GLY A 41 -6.850 -4.498 2.996 1.00 0.00 C ATOM 599 O GLY A 41 -6.346 -5.617 2.868 1.00 0.00 O ATOM 0 H GLY A 41 -8.907 -2.339 3.148 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -8.837 -4.511 3.815 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -8.744 -5.066 2.155 1.00 0.00 H new ATOM 603 N ILE A 42 -6.127 -3.401 3.213 1.00 0.00 N ATOM 604 CA ILE A 42 -4.679 -3.364 3.367 1.00 0.00 C ATOM 605 C ILE A 42 -4.367 -3.456 4.871 1.00 0.00 C ATOM 606 O ILE A 42 -5.139 -2.915 5.663 1.00 0.00 O ATOM 607 CB ILE A 42 -4.135 -2.033 2.796 1.00 0.00 C ATOM 608 CG1 ILE A 42 -4.777 -1.508 1.507 1.00 0.00 C ATOM 609 CG2 ILE A 42 -2.613 -2.145 2.627 1.00 0.00 C ATOM 610 CD1 ILE A 42 -4.577 -2.346 0.257 1.00 0.00 C ATOM 0 H ILE A 42 -6.554 -2.478 3.289 1.00 0.00 H new ATOM 0 HA ILE A 42 -4.211 -4.190 2.832 1.00 0.00 H new ATOM 0 HB ILE A 42 -4.415 -1.283 3.535 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -5.848 -1.403 1.679 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -4.385 -0.509 1.314 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -2.222 -1.210 2.225 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -2.153 -2.344 3.595 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -2.382 -2.960 1.941 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -5.078 -1.869 -0.585 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -3.512 -2.432 0.043 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -4.997 -3.339 0.414 1.00 0.00 H new ATOM 622 N PRO A 43 -3.270 -4.086 5.322 1.00 0.00 N ATOM 623 CA PRO A 43 -2.830 -3.969 6.709 1.00 0.00 C ATOM 624 C PRO A 43 -2.339 -2.555 7.020 1.00 0.00 C ATOM 625 O PRO A 43 -1.734 -1.905 6.172 1.00 0.00 O ATOM 626 CB PRO A 43 -1.699 -4.976 6.889 1.00 0.00 C ATOM 627 CG PRO A 43 -1.396 -5.550 5.512 1.00 0.00 C ATOM 628 CD PRO A 43 -2.404 -4.951 4.547 1.00 0.00 C ATOM 0 HA PRO A 43 -3.656 -4.169 7.391 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -0.816 -4.494 7.310 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -1.991 -5.766 7.581 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -0.379 -5.305 5.208 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -1.472 -6.637 5.523 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -1.899 -4.388 3.762 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -2.981 -5.735 4.056 1.00 0.00 H new ATOM 636 N HIS A 44 -2.543 -2.108 8.259 1.00 0.00 N ATOM 637 CA HIS A 44 -2.214 -0.769 8.727 1.00 0.00 C ATOM 638 C HIS A 44 -0.714 -0.535 8.657 1.00 0.00 C ATOM 639 O HIS A 44 -0.294 0.434 8.043 1.00 0.00 O ATOM 640 CB HIS A 44 -2.716 -0.579 10.161 1.00 0.00 C ATOM 641 CG HIS A 44 -2.729 0.854 10.628 1.00 0.00 C ATOM 642 ND1 HIS A 44 -3.864 1.598 10.849 1.00 0.00 N ATOM 643 CD2 HIS A 44 -1.648 1.633 10.949 1.00 0.00 C ATOM 644 CE1 HIS A 44 -3.474 2.799 11.308 1.00 0.00 C ATOM 645 NE2 HIS A 44 -2.137 2.866 11.390 1.00 0.00 N ATOM 0 H HIS A 44 -2.956 -2.691 8.987 1.00 0.00 H new ATOM 0 HA HIS A 44 -2.705 -0.041 8.081 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -3.726 -0.983 10.237 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -2.088 -1.163 10.834 1.00 0.00 H new ATOM 0 HD1 HIS A 44 -4.825 1.294 10.693 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -0.609 1.347 10.875 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -4.146 3.601 11.575 1.00 0.00 H new ATOM 653 N SER A 45 0.088 -1.400 9.286 1.00 0.00 N ATOM 654 CA SER A 45 1.535 -1.232 9.369 1.00 0.00 C ATOM 655 C SER A 45 2.140 -1.147 7.966 1.00 0.00 C ATOM 656 O SER A 45 2.940 -0.257 7.680 1.00 0.00 O ATOM 657 CB SER A 45 2.128 -2.394 10.177 1.00 0.00 C ATOM 658 OG SER A 45 1.360 -2.624 11.352 1.00 0.00 O ATOM 0 H SER A 45 -0.254 -2.240 9.753 1.00 0.00 H new ATOM 0 HA SER A 45 1.775 -0.299 9.880 1.00 0.00 H new ATOM 0 HB2 SER A 45 2.149 -3.297 9.566 1.00 0.00 H new ATOM 0 HB3 SER A 45 3.159 -2.168 10.448 1.00 0.00 H new ATOM 0 HG SER A 45 1.749 -3.369 11.856 1.00 0.00 H new ATOM 664 N THR A 46 1.710 -2.047 7.078 1.00 0.00 N ATOM 665 CA THR A 46 2.128 -2.065 5.693 1.00 0.00 C ATOM 666 C THR A 46 1.692 -0.786 4.991 1.00 0.00 C ATOM 667 O THR A 46 2.541 -0.125 4.408 1.00 0.00 O ATOM 668 CB THR A 46 1.560 -3.323 5.027 1.00 0.00 C ATOM 669 OG1 THR A 46 1.970 -4.453 5.775 1.00 0.00 O ATOM 670 CG2 THR A 46 1.987 -3.471 3.561 1.00 0.00 C ATOM 0 H THR A 46 1.052 -2.790 7.314 1.00 0.00 H new ATOM 0 HA THR A 46 3.215 -2.101 5.622 1.00 0.00 H new ATOM 0 HB THR A 46 0.473 -3.238 5.019 1.00 0.00 H new ATOM 0 HG1 THR A 46 1.899 -5.257 5.219 1.00 0.00 H new ATOM 0 HG21 THR A 46 1.553 -4.380 3.146 1.00 0.00 H new ATOM 0 HG22 THR A 46 1.638 -2.609 2.992 1.00 0.00 H new ATOM 0 HG23 THR A 46 3.074 -3.528 3.503 1.00 0.00 H new ATOM 678 N LEU A 47 0.407 -0.424 5.039 1.00 0.00 N ATOM 679 CA LEU A 47 -0.109 0.783 4.418 1.00 0.00 C ATOM 680 C LEU A 47 0.716 1.973 4.874 1.00 0.00 C ATOM 681 O LEU A 47 1.182 2.727 4.037 1.00 0.00 O ATOM 682 CB LEU A 47 -1.592 0.997 4.762 1.00 0.00 C ATOM 683 CG LEU A 47 -2.158 2.254 4.074 1.00 0.00 C ATOM 684 CD1 LEU A 47 -2.336 2.032 2.579 1.00 0.00 C ATOM 685 CD2 LEU A 47 -3.550 2.575 4.603 1.00 0.00 C ATOM 0 H LEU A 47 -0.307 -0.973 5.518 1.00 0.00 H new ATOM 0 HA LEU A 47 -0.034 0.678 3.336 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -2.167 0.123 4.455 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -1.706 1.090 5.842 1.00 0.00 H new ATOM 0 HG LEU A 47 -1.449 3.057 4.276 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -2.737 2.937 2.122 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -1.372 1.795 2.129 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -3.027 1.205 2.414 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -3.932 3.466 4.105 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -4.217 1.735 4.406 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -3.499 2.754 5.677 1.00 0.00 H new ATOM 697 N GLU A 48 0.919 2.132 6.180 1.00 0.00 N ATOM 698 CA GLU A 48 1.662 3.220 6.762 1.00 0.00 C ATOM 699 C GLU A 48 3.056 3.292 6.121 1.00 0.00 C ATOM 700 O GLU A 48 3.407 4.299 5.506 1.00 0.00 O ATOM 701 CB GLU A 48 1.733 3.018 8.284 1.00 0.00 C ATOM 702 CG GLU A 48 2.009 4.389 8.887 1.00 0.00 C ATOM 703 CD GLU A 48 2.360 4.384 10.366 1.00 0.00 C ATOM 704 OE1 GLU A 48 3.200 3.548 10.785 1.00 0.00 O ATOM 705 OE2 GLU A 48 1.849 5.271 11.080 1.00 0.00 O ATOM 0 H GLU A 48 0.555 1.480 6.875 1.00 0.00 H new ATOM 0 HA GLU A 48 1.166 4.172 6.571 1.00 0.00 H new ATOM 0 HB2 GLU A 48 0.798 2.607 8.665 1.00 0.00 H new ATOM 0 HB3 GLU A 48 2.522 2.313 8.546 1.00 0.00 H new ATOM 0 HG2 GLU A 48 2.828 4.853 8.337 1.00 0.00 H new ATOM 0 HG3 GLU A 48 1.130 5.017 8.740 1.00 0.00 H new ATOM 712 N TYR A 49 3.828 2.203 6.216 1.00 0.00 N ATOM 713 CA TYR A 49 5.145 2.067 5.605 1.00 0.00 C ATOM 714 C TYR A 49 5.107 2.451 4.129 1.00 0.00 C ATOM 715 O TYR A 49 5.990 3.162 3.668 1.00 0.00 O ATOM 716 CB TYR A 49 5.633 0.612 5.747 1.00 0.00 C ATOM 717 CG TYR A 49 6.833 0.272 4.883 1.00 0.00 C ATOM 718 CD1 TYR A 49 6.609 -0.192 3.577 1.00 0.00 C ATOM 719 CD2 TYR A 49 8.151 0.474 5.331 1.00 0.00 C ATOM 720 CE1 TYR A 49 7.680 -0.442 2.704 1.00 0.00 C ATOM 721 CE2 TYR A 49 9.233 0.212 4.469 1.00 0.00 C ATOM 722 CZ TYR A 49 9.006 -0.238 3.146 1.00 0.00 C ATOM 723 OH TYR A 49 10.063 -0.522 2.334 1.00 0.00 O ATOM 0 H TYR A 49 3.542 1.373 6.735 1.00 0.00 H new ATOM 0 HA TYR A 49 5.832 2.740 6.118 1.00 0.00 H new ATOM 0 HB2 TYR A 49 5.886 0.426 6.791 1.00 0.00 H new ATOM 0 HB3 TYR A 49 4.814 -0.061 5.493 1.00 0.00 H new ATOM 0 HD1 TYR A 49 5.597 -0.359 3.239 1.00 0.00 H new ATOM 0 HD2 TYR A 49 8.333 0.829 6.335 1.00 0.00 H new ATOM 0 HE1 TYR A 49 7.491 -0.789 1.699 1.00 0.00 H new ATOM 0 HE2 TYR A 49 10.244 0.355 4.820 1.00 0.00 H new ATOM 0 HH TYR A 49 10.899 -0.319 2.803 1.00 0.00 H new ATOM 733 N LYS A 50 4.137 1.948 3.373 1.00 0.00 N ATOM 734 CA LYS A 50 4.070 2.062 1.923 1.00 0.00 C ATOM 735 C LYS A 50 3.641 3.459 1.490 1.00 0.00 C ATOM 736 O LYS A 50 4.176 3.956 0.507 1.00 0.00 O ATOM 737 CB LYS A 50 3.061 1.016 1.432 1.00 0.00 C ATOM 738 CG LYS A 50 3.533 -0.438 1.407 1.00 0.00 C ATOM 739 CD LYS A 50 4.758 -0.580 0.508 1.00 0.00 C ATOM 740 CE LYS A 50 5.100 -2.016 0.130 1.00 0.00 C ATOM 741 NZ LYS A 50 6.246 -2.028 -0.799 1.00 0.00 N ATOM 0 H LYS A 50 3.350 1.433 3.767 1.00 0.00 H new ATOM 0 HA LYS A 50 5.056 1.889 1.491 1.00 0.00 H new ATOM 0 HB2 LYS A 50 2.175 1.075 2.065 1.00 0.00 H new ATOM 0 HB3 LYS A 50 2.751 1.290 0.424 1.00 0.00 H new ATOM 0 HG2 LYS A 50 3.775 -0.767 2.418 1.00 0.00 H new ATOM 0 HG3 LYS A 50 2.731 -1.082 1.046 1.00 0.00 H new ATOM 0 HD2 LYS A 50 4.592 -0.007 -0.404 1.00 0.00 H new ATOM 0 HD3 LYS A 50 5.616 -0.136 1.012 1.00 0.00 H new ATOM 0 HE2 LYS A 50 5.339 -2.590 1.025 1.00 0.00 H new ATOM 0 HE3 LYS A 50 4.238 -2.495 -0.335 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 6.881 -2.815 -0.557 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 5.902 -2.148 -1.773 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 6.764 -1.129 -0.723 1.00 0.00 H new ATOM 755 N VAL A 51 2.765 4.135 2.231 1.00 0.00 N ATOM 756 CA VAL A 51 2.536 5.567 2.092 1.00 0.00 C ATOM 757 C VAL A 51 3.890 6.270 2.221 1.00 0.00 C ATOM 758 O VAL A 51 4.254 7.068 1.365 1.00 0.00 O ATOM 759 CB VAL A 51 1.518 6.042 3.156 1.00 0.00 C ATOM 760 CG1 VAL A 51 1.352 7.562 3.176 1.00 0.00 C ATOM 761 CG2 VAL A 51 0.102 5.487 2.964 1.00 0.00 C ATOM 0 H VAL A 51 2.190 3.697 2.951 1.00 0.00 H new ATOM 0 HA VAL A 51 2.106 5.810 1.120 1.00 0.00 H new ATOM 0 HB VAL A 51 1.952 5.666 4.082 1.00 0.00 H new ATOM 0 HG11 VAL A 51 0.626 7.839 3.941 1.00 0.00 H new ATOM 0 HG12 VAL A 51 2.311 8.030 3.399 1.00 0.00 H new ATOM 0 HG13 VAL A 51 1.000 7.902 2.202 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -0.548 5.869 3.751 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -0.282 5.799 1.993 1.00 0.00 H new ATOM 0 HG23 VAL A 51 0.128 4.398 3.011 1.00 0.00 H new ATOM 771 N LYS A 52 4.640 5.965 3.280 1.00 0.00 N ATOM 772 CA LYS A 52 5.904 6.614 3.650 1.00 0.00 C ATOM 773 C LYS A 52 7.035 6.285 2.691 1.00 0.00 C ATOM 774 O LYS A 52 7.933 7.091 2.479 1.00 0.00 O ATOM 775 CB LYS A 52 6.173 6.247 5.114 1.00 0.00 C ATOM 776 CG LYS A 52 5.188 7.078 5.954 1.00 0.00 C ATOM 777 CD LYS A 52 4.768 6.413 7.259 1.00 0.00 C ATOM 778 CE LYS A 52 5.485 6.980 8.481 1.00 0.00 C ATOM 779 NZ LYS A 52 6.897 6.559 8.576 1.00 0.00 N ATOM 0 H LYS A 52 4.375 5.228 3.933 1.00 0.00 H new ATOM 0 HA LYS A 52 5.833 7.698 3.564 1.00 0.00 H new ATOM 0 HB2 LYS A 52 6.024 5.180 5.281 1.00 0.00 H new ATOM 0 HB3 LYS A 52 7.204 6.471 5.388 1.00 0.00 H new ATOM 0 HG2 LYS A 52 5.644 8.042 6.180 1.00 0.00 H new ATOM 0 HG3 LYS A 52 4.298 7.278 5.358 1.00 0.00 H new ATOM 0 HD2 LYS A 52 3.692 6.531 7.390 1.00 0.00 H new ATOM 0 HD3 LYS A 52 4.965 5.343 7.194 1.00 0.00 H new ATOM 0 HE2 LYS A 52 5.439 8.069 8.448 1.00 0.00 H new ATOM 0 HE3 LYS A 52 4.958 6.666 9.382 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 7.327 6.977 9.426 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 6.947 5.522 8.637 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 7.413 6.881 7.733 1.00 0.00 H new ATOM 793 N GLU A 53 6.934 5.137 2.049 1.00 0.00 N ATOM 794 CA GLU A 53 7.752 4.698 0.948 1.00 0.00 C ATOM 795 C GLU A 53 7.422 5.584 -0.261 1.00 0.00 C ATOM 796 O GLU A 53 8.253 6.319 -0.784 1.00 0.00 O ATOM 797 CB GLU A 53 7.470 3.196 0.700 1.00 0.00 C ATOM 798 CG GLU A 53 8.575 2.641 -0.175 1.00 0.00 C ATOM 799 CD GLU A 53 8.343 1.279 -0.838 1.00 0.00 C ATOM 800 OE1 GLU A 53 7.483 0.473 -0.410 1.00 0.00 O ATOM 801 OE2 GLU A 53 8.925 1.050 -1.917 1.00 0.00 O ATOM 0 H GLU A 53 6.230 4.445 2.304 1.00 0.00 H new ATOM 0 HA GLU A 53 8.819 4.795 1.151 1.00 0.00 H new ATOM 0 HB2 GLU A 53 7.428 2.657 1.646 1.00 0.00 H new ATOM 0 HB3 GLU A 53 6.502 3.067 0.216 1.00 0.00 H new ATOM 0 HG2 GLU A 53 8.776 3.367 -0.962 1.00 0.00 H new ATOM 0 HG3 GLU A 53 9.478 2.570 0.431 1.00 0.00 H new ATOM 808 N ARG A 54 6.179 5.545 -0.731 1.00 0.00 N ATOM 809 CA ARG A 54 5.766 6.229 -1.951 1.00 0.00 C ATOM 810 C ARG A 54 5.764 7.754 -1.818 1.00 0.00 C ATOM 811 O ARG A 54 5.659 8.431 -2.840 1.00 0.00 O ATOM 812 CB ARG A 54 4.404 5.661 -2.370 1.00 0.00 C ATOM 813 CG ARG A 54 4.503 4.227 -2.903 1.00 0.00 C ATOM 814 CD ARG A 54 4.826 4.274 -4.398 1.00 0.00 C ATOM 815 NE ARG A 54 5.561 3.081 -4.836 1.00 0.00 N ATOM 816 CZ ARG A 54 5.286 2.342 -5.914 1.00 0.00 C ATOM 817 NH1 ARG A 54 4.273 2.622 -6.731 1.00 0.00 N ATOM 818 NH2 ARG A 54 6.078 1.307 -6.159 1.00 0.00 N ATOM 0 H ARG A 54 5.425 5.034 -0.272 1.00 0.00 H new ATOM 0 HA ARG A 54 6.498 6.039 -2.736 1.00 0.00 H new ATOM 0 HB2 ARG A 54 3.727 5.681 -1.516 1.00 0.00 H new ATOM 0 HB3 ARG A 54 3.968 6.301 -3.137 1.00 0.00 H new ATOM 0 HG2 ARG A 54 5.278 3.679 -2.367 1.00 0.00 H new ATOM 0 HG3 ARG A 54 3.565 3.698 -2.737 1.00 0.00 H new ATOM 0 HD2 ARG A 54 3.900 4.360 -4.967 1.00 0.00 H new ATOM 0 HD3 ARG A 54 5.417 5.164 -4.614 1.00 0.00 H new ATOM 0 HE ARG A 54 6.354 2.790 -4.265 1.00 0.00 H new ATOM 0 HH11 ARG A 54 3.674 3.426 -6.544 1.00 0.00 H new ATOM 0 HH12 ARG A 54 4.096 2.033 -7.544 1.00 0.00 H new ATOM 0 HH21 ARG A 54 6.859 1.104 -5.535 1.00 0.00 H new ATOM 0 HH22 ARG A 54 5.906 0.714 -6.971 1.00 0.00 H new