USER MOD reduce.3.24.130724 H: found=0, std=0, add=438, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 439 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 19 ASN : amide:sc= -1.46 K(o=-1.4,f=-2.6!) USER MOD Set 1.2: A 20 HIS : no HD1:sc= 0.0256 X(o=-1.4,f=-1.7) USER MOD Set 1.3: A 61 TYR OH : rot 157:sc= 0.0333 USER MOD Set 2.1: A 15 HIS : no HD1:sc= -0.529 X(o=-0.11,f=-0.12) USER MOD Set 2.2: A 33 LYS NZ :NH3+ -146:sc= 0.422 (180deg=0) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 MET CE :methyl -118:sc= -0.155 (180deg=-2.73!) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ -159:sc= -0.0608 (180deg=-0.369) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= -0.512 X(o=-0.51,f=-0.085) USER MOD Single : A 29 HIS : no HD1:sc= -1.81 K(o=-1.8,f=-5.9!) USER MOD Single : A 30 TYR OH : rot 180:sc= 0.85 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 GLN : amide:sc= -10.1! C(o=-10!,f=-12!) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot -150:sc= 0.853 USER MOD Single : A 52 GLN : amide:sc= -0.029 K(o=-0.029,f=-1.4!) USER MOD Single : A 54 TYR OH : rot 151:sc= 1.09 USER MOD Single : A 58 LYS NZ :NH3+ -140:sc= 0.382 (180deg=0.00625) USER MOD Single : A 59 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 60 SER OG : rot 180:sc= 0 USER MOD Single : A 63 ASN : amide:sc= -0.783! X(o=-0.78!,f=-0.89) USER MOD Single : A 64 HIS :FLIP no HE2:sc= -0.584 F(o=-2.1!,f=-0.58) USER MOD ----------------------------------------------------------------- ATOM 141 N MET A 12 -0.559 -7.944 -8.442 1.00 0.00 N ATOM 142 CA MET A 12 0.042 -6.859 -7.677 1.00 0.00 C ATOM 143 C MET A 12 -0.017 -7.151 -6.181 1.00 0.00 C ATOM 144 O MET A 12 -1.098 -7.256 -5.602 1.00 0.00 O ATOM 145 CB MET A 12 -0.669 -5.538 -7.979 1.00 0.00 C ATOM 146 CG MET A 12 -0.071 -4.780 -9.152 1.00 0.00 C ATOM 147 SD MET A 12 1.643 -4.297 -8.866 1.00 0.00 S ATOM 148 CE MET A 12 1.657 -2.657 -9.586 1.00 0.00 C ATOM 0 HA MET A 12 1.088 -6.776 -7.972 1.00 0.00 H new ATOM 0 HB2 MET A 12 -1.720 -5.740 -8.185 1.00 0.00 H new ATOM 0 HB3 MET A 12 -0.634 -4.905 -7.092 1.00 0.00 H new ATOM 0 HG2 MET A 12 -0.125 -5.401 -10.046 1.00 0.00 H new ATOM 0 HG3 MET A 12 -0.668 -3.889 -9.346 1.00 0.00 H new ATOM 0 HE1 MET A 12 2.653 -2.225 -9.487 1.00 0.00 H new ATOM 0 HE2 MET A 12 1.392 -2.721 -10.641 1.00 0.00 H new ATOM 0 HE3 MET A 12 0.934 -2.026 -9.068 1.00 0.00 H new ATOM 158 N MET A 13 1.152 -7.281 -5.561 1.00 0.00 N ATOM 159 CA MET A 13 1.232 -7.561 -4.132 1.00 0.00 C ATOM 160 C MET A 13 1.846 -6.383 -3.382 1.00 0.00 C ATOM 161 O MET A 13 2.249 -5.391 -3.989 1.00 0.00 O ATOM 162 CB MET A 13 2.055 -8.825 -3.883 1.00 0.00 C ATOM 163 CG MET A 13 1.722 -9.965 -4.833 1.00 0.00 C ATOM 164 SD MET A 13 3.133 -11.041 -5.150 1.00 0.00 S ATOM 165 CE MET A 13 4.190 -9.945 -6.092 1.00 0.00 C ATOM 0 H MET A 13 2.056 -7.197 -6.026 1.00 0.00 H new ATOM 0 HA MET A 13 0.219 -7.718 -3.760 1.00 0.00 H new ATOM 0 HB2 MET A 13 3.114 -8.583 -3.976 1.00 0.00 H new ATOM 0 HB3 MET A 13 1.893 -9.158 -2.858 1.00 0.00 H new ATOM 0 HG2 MET A 13 0.907 -10.555 -4.414 1.00 0.00 H new ATOM 0 HG3 MET A 13 1.365 -9.553 -5.777 1.00 0.00 H new ATOM 0 HE1 MET A 13 4.345 -10.357 -7.089 1.00 0.00 H new ATOM 0 HE2 MET A 13 3.718 -8.966 -6.173 1.00 0.00 H new ATOM 0 HE3 MET A 13 5.151 -9.844 -5.588 1.00 0.00 H new ATOM 175 N ILE A 14 1.915 -6.501 -2.060 1.00 0.00 N ATOM 176 CA ILE A 14 2.482 -5.446 -1.228 1.00 0.00 C ATOM 177 C ILE A 14 3.650 -5.968 -0.399 1.00 0.00 C ATOM 178 O ILE A 14 3.463 -6.742 0.540 1.00 0.00 O ATOM 179 CB ILE A 14 1.424 -4.846 -0.283 1.00 0.00 C ATOM 180 CG1 ILE A 14 0.250 -4.284 -1.088 1.00 0.00 C ATOM 181 CG2 ILE A 14 2.045 -3.762 0.585 1.00 0.00 C ATOM 182 CD1 ILE A 14 -0.741 -3.509 -0.248 1.00 0.00 C ATOM 0 H ILE A 14 1.586 -7.316 -1.542 1.00 0.00 H new ATOM 0 HA ILE A 14 2.838 -4.668 -1.903 1.00 0.00 H new ATOM 0 HB ILE A 14 1.049 -5.636 0.368 1.00 0.00 H new ATOM 0 HG12 ILE A 14 0.636 -3.634 -1.873 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -0.268 -5.106 -1.582 1.00 0.00 H new ATOM 0 HG21 ILE A 14 1.286 -3.347 1.248 1.00 0.00 H new ATOM 0 HG22 ILE A 14 2.851 -4.190 1.180 1.00 0.00 H new ATOM 0 HG23 ILE A 14 2.444 -2.971 -0.050 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -1.546 -3.140 -0.883 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -1.155 -4.162 0.521 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -0.237 -2.666 0.225 1.00 0.00 H new ATOM 194 N HIS A 15 4.858 -5.538 -0.752 1.00 0.00 N ATOM 195 CA HIS A 15 6.058 -5.960 -0.039 1.00 0.00 C ATOM 196 C HIS A 15 5.979 -5.572 1.434 1.00 0.00 C ATOM 197 O HIS A 15 6.000 -6.432 2.315 1.00 0.00 O ATOM 198 CB HIS A 15 7.301 -5.339 -0.677 1.00 0.00 C ATOM 199 CG HIS A 15 8.577 -6.021 -0.291 1.00 0.00 C ATOM 200 ND1 HIS A 15 9.531 -6.408 -1.209 1.00 0.00 N ATOM 201 CD2 HIS A 15 9.055 -6.384 0.922 1.00 0.00 C ATOM 202 CE1 HIS A 15 10.540 -6.980 -0.577 1.00 0.00 C ATOM 203 NE2 HIS A 15 10.276 -6.978 0.717 1.00 0.00 N ATOM 0 H HIS A 15 5.031 -4.898 -1.527 1.00 0.00 H new ATOM 0 HA HIS A 15 6.129 -7.046 -0.107 1.00 0.00 H new ATOM 0 HB2 HIS A 15 7.196 -5.369 -1.762 1.00 0.00 H new ATOM 0 HB3 HIS A 15 7.359 -4.289 -0.392 1.00 0.00 H new ATOM 0 HD2 HIS A 15 8.567 -6.234 1.874 1.00 0.00 H new ATOM 0 HE1 HIS A 15 11.430 -7.381 -1.040 1.00 0.00 H new ATOM 0 HE2 HIS A 15 10.881 -7.356 1.446 1.00 0.00 H new ATOM 212 N ARG A 16 5.891 -4.271 1.694 1.00 0.00 N ATOM 213 CA ARG A 16 5.811 -3.769 3.061 1.00 0.00 C ATOM 214 C ARG A 16 5.577 -2.261 3.073 1.00 0.00 C ATOM 215 O ARG A 16 6.110 -1.534 2.235 1.00 0.00 O ATOM 216 CB ARG A 16 7.094 -4.103 3.825 1.00 0.00 C ATOM 217 CG ARG A 16 8.338 -3.455 3.239 1.00 0.00 C ATOM 218 CD ARG A 16 9.552 -3.674 4.128 1.00 0.00 C ATOM 219 NE ARG A 16 10.242 -4.922 3.814 1.00 0.00 N ATOM 220 CZ ARG A 16 11.186 -5.454 4.582 1.00 0.00 C ATOM 221 NH1 ARG A 16 11.551 -4.848 5.704 1.00 0.00 N ATOM 222 NH2 ARG A 16 11.768 -6.593 4.229 1.00 0.00 N ATOM 0 H ARG A 16 5.873 -3.546 0.977 1.00 0.00 H new ATOM 0 HA ARG A 16 4.967 -4.254 3.551 1.00 0.00 H new ATOM 0 HB2 ARG A 16 6.983 -3.785 4.862 1.00 0.00 H new ATOM 0 HB3 ARG A 16 7.229 -5.185 3.836 1.00 0.00 H new ATOM 0 HG2 ARG A 16 8.532 -3.867 2.249 1.00 0.00 H new ATOM 0 HG3 ARG A 16 8.167 -2.386 3.112 1.00 0.00 H new ATOM 0 HD2 ARG A 16 10.242 -2.839 4.011 1.00 0.00 H new ATOM 0 HD3 ARG A 16 9.239 -3.685 5.172 1.00 0.00 H new ATOM 0 HE ARG A 16 9.985 -5.412 2.957 1.00 0.00 H new ATOM 0 HH11 ARG A 16 11.106 -3.972 5.978 1.00 0.00 H new ATOM 0 HH12 ARG A 16 12.276 -5.258 6.293 1.00 0.00 H new ATOM 0 HH21 ARG A 16 11.491 -7.062 3.366 1.00 0.00 H new ATOM 0 HH22 ARG A 16 12.493 -7.000 4.820 1.00 0.00 H new ATOM 236 N ILE A 17 4.776 -1.800 4.028 1.00 0.00 N ATOM 237 CA ILE A 17 4.472 -0.380 4.149 1.00 0.00 C ATOM 238 C ILE A 17 5.720 0.421 4.505 1.00 0.00 C ATOM 239 O ILE A 17 6.144 0.450 5.661 1.00 0.00 O ATOM 240 CB ILE A 17 3.391 -0.124 5.216 1.00 0.00 C ATOM 241 CG1 ILE A 17 2.104 -0.871 4.857 1.00 0.00 C ATOM 242 CG2 ILE A 17 3.124 1.367 5.353 1.00 0.00 C ATOM 243 CD1 ILE A 17 1.220 -1.158 6.050 1.00 0.00 C ATOM 0 H ILE A 17 4.326 -2.389 4.729 1.00 0.00 H new ATOM 0 HA ILE A 17 4.098 -0.054 3.178 1.00 0.00 H new ATOM 0 HB ILE A 17 3.751 -0.497 6.175 1.00 0.00 H new ATOM 0 HG12 ILE A 17 1.542 -0.283 4.132 1.00 0.00 H new ATOM 0 HG13 ILE A 17 2.363 -1.812 4.372 1.00 0.00 H new ATOM 0 HG21 ILE A 17 2.358 1.531 6.111 1.00 0.00 H new ATOM 0 HG22 ILE A 17 4.042 1.875 5.649 1.00 0.00 H new ATOM 0 HG23 ILE A 17 2.781 1.764 4.398 1.00 0.00 H new ATOM 0 HD11 ILE A 17 0.327 -1.689 5.721 1.00 0.00 H new ATOM 0 HD12 ILE A 17 1.764 -1.773 6.767 1.00 0.00 H new ATOM 0 HD13 ILE A 17 0.931 -0.219 6.523 1.00 0.00 H new ATOM 255 N LEU A 18 6.304 1.072 3.505 1.00 0.00 N ATOM 256 CA LEU A 18 7.503 1.877 3.712 1.00 0.00 C ATOM 257 C LEU A 18 7.238 3.005 4.704 1.00 0.00 C ATOM 258 O LEU A 18 8.001 3.206 5.648 1.00 0.00 O ATOM 259 CB LEU A 18 7.989 2.456 2.382 1.00 0.00 C ATOM 260 CG LEU A 18 8.070 1.474 1.212 1.00 0.00 C ATOM 261 CD1 LEU A 18 8.768 2.117 0.024 1.00 0.00 C ATOM 262 CD2 LEU A 18 8.792 0.202 1.633 1.00 0.00 C ATOM 0 H LEU A 18 5.967 1.058 2.542 1.00 0.00 H new ATOM 0 HA LEU A 18 8.277 1.230 4.124 1.00 0.00 H new ATOM 0 HB2 LEU A 18 7.324 3.273 2.100 1.00 0.00 H new ATOM 0 HB3 LEU A 18 8.978 2.888 2.536 1.00 0.00 H new ATOM 0 HG LEU A 18 7.056 1.210 0.912 1.00 0.00 H new ATOM 0 HD11 LEU A 18 8.817 1.404 -0.799 1.00 0.00 H new ATOM 0 HD12 LEU A 18 8.210 2.999 -0.292 1.00 0.00 H new ATOM 0 HD13 LEU A 18 9.778 2.410 0.310 1.00 0.00 H new ATOM 0 HD21 LEU A 18 8.841 -0.485 0.788 1.00 0.00 H new ATOM 0 HD22 LEU A 18 9.803 0.448 1.959 1.00 0.00 H new ATOM 0 HD23 LEU A 18 8.251 -0.269 2.453 1.00 0.00 H new ATOM 274 N ASN A 19 6.150 3.735 4.484 1.00 0.00 N ATOM 275 CA ASN A 19 5.782 4.842 5.360 1.00 0.00 C ATOM 276 C ASN A 19 4.342 5.279 5.110 1.00 0.00 C ATOM 277 O ASN A 19 3.636 4.690 4.291 1.00 0.00 O ATOM 278 CB ASN A 19 6.730 6.024 5.148 1.00 0.00 C ATOM 279 CG ASN A 19 6.785 6.945 6.351 1.00 0.00 C ATOM 280 OD1 ASN A 19 6.630 6.505 7.491 1.00 0.00 O ATOM 281 ND2 ASN A 19 7.006 8.231 6.103 1.00 0.00 N ATOM 0 H ASN A 19 5.508 3.580 3.707 1.00 0.00 H new ATOM 0 HA ASN A 19 5.864 4.499 6.391 1.00 0.00 H new ATOM 0 HB2 ASN A 19 7.731 5.649 4.935 1.00 0.00 H new ATOM 0 HB3 ASN A 19 6.409 6.591 4.274 1.00 0.00 H new ATOM 0 HD21 ASN A 19 7.053 8.898 6.873 1.00 0.00 H new ATOM 0 HD22 ASN A 19 7.129 8.551 5.142 1.00 0.00 H new ATOM 288 N HIS A 20 3.912 6.316 5.822 1.00 0.00 N ATOM 289 CA HIS A 20 2.556 6.833 5.676 1.00 0.00 C ATOM 290 C HIS A 20 2.555 8.359 5.662 1.00 0.00 C ATOM 291 O HIS A 20 3.339 8.997 6.366 1.00 0.00 O ATOM 292 CB HIS A 20 1.668 6.322 6.811 1.00 0.00 C ATOM 293 CG HIS A 20 1.883 7.038 8.109 1.00 0.00 C ATOM 294 ND1 HIS A 20 2.918 6.741 8.970 1.00 0.00 N ATOM 295 CD2 HIS A 20 1.189 8.045 8.690 1.00 0.00 C ATOM 296 CE1 HIS A 20 2.851 7.533 10.026 1.00 0.00 C ATOM 297 NE2 HIS A 20 1.811 8.334 9.880 1.00 0.00 N ATOM 0 H HIS A 20 4.482 6.814 6.505 1.00 0.00 H new ATOM 0 HA HIS A 20 2.159 6.478 4.725 1.00 0.00 H new ATOM 0 HB2 HIS A 20 0.623 6.424 6.518 1.00 0.00 H new ATOM 0 HB3 HIS A 20 1.855 5.258 6.957 1.00 0.00 H new ATOM 0 HD2 HIS A 20 0.310 8.530 8.292 1.00 0.00 H new ATOM 0 HE1 HIS A 20 3.531 7.526 10.865 1.00 0.00 H new ATOM 0 HE2 HIS A 20 1.517 9.051 10.543 1.00 0.00 H new ATOM 306 N SER A 21 1.672 8.938 4.855 1.00 0.00 N ATOM 307 CA SER A 21 1.572 10.389 4.746 1.00 0.00 C ATOM 308 C SER A 21 0.151 10.810 4.387 1.00 0.00 C ATOM 309 O SER A 21 -0.402 10.375 3.377 1.00 0.00 O ATOM 310 CB SER A 21 2.552 10.910 3.693 1.00 0.00 C ATOM 311 OG SER A 21 2.279 12.262 3.367 1.00 0.00 O ATOM 0 H SER A 21 1.015 8.425 4.267 1.00 0.00 H new ATOM 0 HA SER A 21 1.826 10.820 5.714 1.00 0.00 H new ATOM 0 HB2 SER A 21 3.572 10.821 4.066 1.00 0.00 H new ATOM 0 HB3 SER A 21 2.486 10.296 2.795 1.00 0.00 H new ATOM 0 HG SER A 21 2.920 12.572 2.693 1.00 0.00 H new ATOM 317 N VAL A 22 -0.436 11.662 5.222 1.00 0.00 N ATOM 318 CA VAL A 22 -1.793 12.144 4.994 1.00 0.00 C ATOM 319 C VAL A 22 -1.786 13.575 4.468 1.00 0.00 C ATOM 320 O VAL A 22 -1.413 14.507 5.181 1.00 0.00 O ATOM 321 CB VAL A 22 -2.634 12.086 6.283 1.00 0.00 C ATOM 322 CG1 VAL A 22 -1.824 12.580 7.472 1.00 0.00 C ATOM 323 CG2 VAL A 22 -3.910 12.898 6.123 1.00 0.00 C ATOM 0 H VAL A 22 0.007 12.033 6.063 1.00 0.00 H new ATOM 0 HA VAL A 22 -2.241 11.488 4.248 1.00 0.00 H new ATOM 0 HB VAL A 22 -2.911 11.048 6.469 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -2.435 12.532 8.374 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -0.942 11.952 7.597 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -1.514 13.611 7.298 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -4.492 12.846 7.043 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -3.656 13.937 5.912 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -4.497 12.494 5.299 1.00 0.00 H new ATOM 333 N ASP A 23 -2.202 13.742 3.218 1.00 0.00 N ATOM 334 CA ASP A 23 -2.246 15.061 2.596 1.00 0.00 C ATOM 335 C ASP A 23 -3.116 16.015 3.407 1.00 0.00 C ATOM 336 O ASP A 23 -3.945 15.587 4.210 1.00 0.00 O ATOM 337 CB ASP A 23 -2.778 14.956 1.166 1.00 0.00 C ATOM 338 CG ASP A 23 -2.859 16.305 0.478 1.00 0.00 C ATOM 339 OD1 ASP A 23 -2.026 17.181 0.791 1.00 0.00 O ATOM 340 OD2 ASP A 23 -3.756 16.485 -0.371 1.00 0.00 O ATOM 0 H ASP A 23 -2.514 12.981 2.615 1.00 0.00 H new ATOM 0 HA ASP A 23 -1.231 15.458 2.569 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -2.132 14.295 0.589 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -3.768 14.500 1.182 1.00 0.00 H new ATOM 345 N LYS A 24 -2.922 17.312 3.193 1.00 0.00 N ATOM 346 CA LYS A 24 -3.688 18.329 3.903 1.00 0.00 C ATOM 347 C LYS A 24 -5.172 17.974 3.927 1.00 0.00 C ATOM 348 O LYS A 24 -5.834 18.101 4.957 1.00 0.00 O ATOM 349 CB LYS A 24 -3.491 19.697 3.246 1.00 0.00 C ATOM 350 CG LYS A 24 -2.115 20.293 3.484 1.00 0.00 C ATOM 351 CD LYS A 24 -2.148 21.812 3.430 1.00 0.00 C ATOM 352 CE LYS A 24 -2.142 22.319 1.997 1.00 0.00 C ATOM 353 NZ LYS A 24 -0.849 22.037 1.314 1.00 0.00 N ATOM 0 H LYS A 24 -2.240 17.684 2.532 1.00 0.00 H new ATOM 0 HA LYS A 24 -3.325 18.370 4.930 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -3.656 19.602 2.173 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -4.246 20.385 3.625 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -1.741 19.971 4.456 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -1.420 19.916 2.734 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -3.039 22.176 3.942 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -1.287 22.215 3.963 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -2.955 21.850 1.443 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -2.329 23.393 1.991 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -0.737 22.679 0.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -0.065 22.182 1.982 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -0.841 21.052 0.979 1.00 0.00 H new ATOM 367 N LYS A 25 -5.687 17.527 2.787 1.00 0.00 N ATOM 368 CA LYS A 25 -7.091 17.150 2.678 1.00 0.00 C ATOM 369 C LYS A 25 -7.508 16.258 3.843 1.00 0.00 C ATOM 370 O LYS A 25 -8.587 16.424 4.409 1.00 0.00 O ATOM 371 CB LYS A 25 -7.345 16.428 1.352 1.00 0.00 C ATOM 372 CG LYS A 25 -7.696 17.364 0.208 1.00 0.00 C ATOM 373 CD LYS A 25 -6.555 18.317 -0.103 1.00 0.00 C ATOM 374 CE LYS A 25 -6.663 19.599 0.709 1.00 0.00 C ATOM 375 NZ LYS A 25 -5.799 20.680 0.157 1.00 0.00 N ATOM 0 H LYS A 25 -5.153 17.417 1.925 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.689 18.061 2.709 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -6.457 15.856 1.083 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.156 15.712 1.487 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.936 16.780 -0.681 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -8.588 17.935 0.465 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -5.604 17.829 0.110 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -6.559 18.557 -1.166 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -7.700 19.934 0.722 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -6.379 19.399 1.742 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -5.901 21.537 0.738 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -4.806 20.370 0.168 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -6.086 20.889 -0.821 1.00 0.00 H new ATOM 389 N GLY A 26 -6.643 15.312 4.196 1.00 0.00 N ATOM 390 CA GLY A 26 -6.939 14.408 5.293 1.00 0.00 C ATOM 391 C GLY A 26 -6.866 12.952 4.880 1.00 0.00 C ATOM 392 O GLY A 26 -6.898 12.057 5.726 1.00 0.00 O ATOM 0 H GLY A 26 -5.743 15.155 3.742 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -6.237 14.587 6.107 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -7.935 14.624 5.679 1.00 0.00 H new ATOM 396 N HIS A 27 -6.768 12.712 3.576 1.00 0.00 N ATOM 397 CA HIS A 27 -6.691 11.352 3.053 1.00 0.00 C ATOM 398 C HIS A 27 -5.333 10.729 3.358 1.00 0.00 C ATOM 399 O HIS A 27 -4.321 11.097 2.762 1.00 0.00 O ATOM 400 CB HIS A 27 -6.939 11.350 1.544 1.00 0.00 C ATOM 401 CG HIS A 27 -8.313 11.806 1.162 1.00 0.00 C ATOM 402 ND1 HIS A 27 -9.058 11.202 0.170 1.00 0.00 N ATOM 403 CD2 HIS A 27 -9.079 12.812 1.645 1.00 0.00 C ATOM 404 CE1 HIS A 27 -10.221 11.818 0.059 1.00 0.00 C ATOM 405 NE2 HIS A 27 -10.259 12.799 0.943 1.00 0.00 N ATOM 0 H HIS A 27 -6.740 13.441 2.863 1.00 0.00 H new ATOM 0 HA HIS A 27 -7.462 10.756 3.542 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.204 11.995 1.063 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -6.779 10.343 1.159 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -8.812 13.498 2.436 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -11.007 11.563 -0.636 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -11.038 13.442 1.082 1.00 0.00 H new ATOM 414 N VAL A 28 -5.318 9.783 4.292 1.00 0.00 N ATOM 415 CA VAL A 28 -4.084 9.108 4.677 1.00 0.00 C ATOM 416 C VAL A 28 -3.575 8.211 3.554 1.00 0.00 C ATOM 417 O VAL A 28 -4.316 7.385 3.020 1.00 0.00 O ATOM 418 CB VAL A 28 -4.281 8.259 5.947 1.00 0.00 C ATOM 419 CG1 VAL A 28 -3.045 7.418 6.224 1.00 0.00 C ATOM 420 CG2 VAL A 28 -4.608 9.150 7.137 1.00 0.00 C ATOM 0 H VAL A 28 -6.146 9.467 4.796 1.00 0.00 H new ATOM 0 HA VAL A 28 -3.348 9.886 4.879 1.00 0.00 H new ATOM 0 HB VAL A 28 -5.121 7.584 5.786 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -3.203 6.825 7.125 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -2.860 6.754 5.380 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -2.184 8.072 6.366 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -4.744 8.534 8.026 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -3.790 9.851 7.303 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -5.525 9.704 6.936 1.00 0.00 H new ATOM 430 N HIS A 29 -2.304 8.378 3.200 1.00 0.00 N ATOM 431 CA HIS A 29 -1.695 7.583 2.141 1.00 0.00 C ATOM 432 C HIS A 29 -0.602 6.677 2.701 1.00 0.00 C ATOM 433 O HIS A 29 0.073 7.029 3.669 1.00 0.00 O ATOM 434 CB HIS A 29 -1.113 8.494 1.060 1.00 0.00 C ATOM 435 CG HIS A 29 -2.149 9.287 0.323 1.00 0.00 C ATOM 436 ND1 HIS A 29 -3.485 9.279 0.664 1.00 0.00 N ATOM 437 CD2 HIS A 29 -2.039 10.116 -0.741 1.00 0.00 C ATOM 438 CE1 HIS A 29 -4.152 10.068 -0.160 1.00 0.00 C ATOM 439 NE2 HIS A 29 -3.297 10.588 -1.021 1.00 0.00 N ATOM 0 H HIS A 29 -1.677 9.057 3.632 1.00 0.00 H new ATOM 0 HA HIS A 29 -2.471 6.957 1.700 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -0.401 9.180 1.519 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.556 7.887 0.346 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -1.130 10.361 -1.271 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -5.215 10.255 -0.134 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -3.533 11.236 -1.773 1.00 0.00 H new ATOM 448 N TYR A 30 -0.435 5.511 2.088 1.00 0.00 N ATOM 449 CA TYR A 30 0.573 4.554 2.528 1.00 0.00 C ATOM 450 C TYR A 30 1.531 4.210 1.391 1.00 0.00 C ATOM 451 O TYR A 30 1.113 3.733 0.335 1.00 0.00 O ATOM 452 CB TYR A 30 -0.095 3.281 3.050 1.00 0.00 C ATOM 453 CG TYR A 30 -0.981 3.511 4.253 1.00 0.00 C ATOM 454 CD1 TYR A 30 -0.438 3.635 5.526 1.00 0.00 C ATOM 455 CD2 TYR A 30 -2.360 3.605 4.117 1.00 0.00 C ATOM 456 CE1 TYR A 30 -1.243 3.845 6.629 1.00 0.00 C ATOM 457 CE2 TYR A 30 -3.173 3.817 5.214 1.00 0.00 C ATOM 458 CZ TYR A 30 -2.610 3.935 6.468 1.00 0.00 C ATOM 459 OH TYR A 30 -3.417 4.145 7.563 1.00 0.00 O ATOM 0 H TYR A 30 -0.985 5.205 1.285 1.00 0.00 H new ATOM 0 HA TYR A 30 1.145 5.013 3.335 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -0.690 2.839 2.251 1.00 0.00 H new ATOM 0 HB3 TYR A 30 0.677 2.557 3.311 1.00 0.00 H new ATOM 0 HD1 TYR A 30 0.632 3.566 5.655 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -2.804 3.511 3.137 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -0.805 3.938 7.612 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -4.243 3.890 5.090 1.00 0.00 H new ATOM 0 HH TYR A 30 -4.353 4.184 7.277 1.00 0.00 H new ATOM 469 N LEU A 31 2.817 4.455 1.615 1.00 0.00 N ATOM 470 CA LEU A 31 3.836 4.171 0.611 1.00 0.00 C ATOM 471 C LEU A 31 3.967 2.669 0.377 1.00 0.00 C ATOM 472 O LEU A 31 4.735 1.990 1.059 1.00 0.00 O ATOM 473 CB LEU A 31 5.184 4.750 1.045 1.00 0.00 C ATOM 474 CG LEU A 31 6.336 4.588 0.053 1.00 0.00 C ATOM 475 CD1 LEU A 31 5.820 4.644 -1.377 1.00 0.00 C ATOM 476 CD2 LEU A 31 7.393 5.658 0.283 1.00 0.00 C ATOM 0 H LEU A 31 3.179 4.850 2.483 1.00 0.00 H new ATOM 0 HA LEU A 31 3.530 4.641 -0.324 1.00 0.00 H new ATOM 0 HB2 LEU A 31 5.052 5.813 1.247 1.00 0.00 H new ATOM 0 HB3 LEU A 31 5.472 4.280 1.985 1.00 0.00 H new ATOM 0 HG LEU A 31 6.795 3.613 0.214 1.00 0.00 H new ATOM 0 HD11 LEU A 31 6.654 4.527 -2.069 1.00 0.00 H new ATOM 0 HD12 LEU A 31 5.101 3.841 -1.536 1.00 0.00 H new ATOM 0 HD13 LEU A 31 5.335 5.605 -1.552 1.00 0.00 H new ATOM 0 HD21 LEU A 31 8.205 5.527 -0.432 1.00 0.00 H new ATOM 0 HD22 LEU A 31 6.948 6.644 0.150 1.00 0.00 H new ATOM 0 HD23 LEU A 31 7.784 5.571 1.297 1.00 0.00 H new ATOM 488 N ILE A 32 3.215 2.158 -0.591 1.00 0.00 N ATOM 489 CA ILE A 32 3.249 0.738 -0.917 1.00 0.00 C ATOM 490 C ILE A 32 4.401 0.419 -1.865 1.00 0.00 C ATOM 491 O ILE A 32 4.520 1.013 -2.937 1.00 0.00 O ATOM 492 CB ILE A 32 1.928 0.275 -1.558 1.00 0.00 C ATOM 493 CG1 ILE A 32 0.756 0.542 -0.612 1.00 0.00 C ATOM 494 CG2 ILE A 32 2.002 -1.202 -1.915 1.00 0.00 C ATOM 495 CD1 ILE A 32 -0.598 0.306 -1.245 1.00 0.00 C ATOM 0 H ILE A 32 2.574 2.707 -1.164 1.00 0.00 H new ATOM 0 HA ILE A 32 3.395 0.203 0.021 1.00 0.00 H new ATOM 0 HB ILE A 32 1.767 0.843 -2.475 1.00 0.00 H new ATOM 0 HG12 ILE A 32 0.854 -0.098 0.265 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.810 1.573 -0.262 1.00 0.00 H new ATOM 0 HG21 ILE A 32 1.061 -1.515 -2.367 1.00 0.00 H new ATOM 0 HG22 ILE A 32 2.816 -1.365 -2.621 1.00 0.00 H new ATOM 0 HG23 ILE A 32 2.182 -1.786 -1.012 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -1.382 0.515 -0.517 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -0.717 0.965 -2.105 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -0.672 -0.732 -1.570 1.00 0.00 H new ATOM 507 N LYS A 33 5.246 -0.524 -1.464 1.00 0.00 N ATOM 508 CA LYS A 33 6.387 -0.926 -2.278 1.00 0.00 C ATOM 509 C LYS A 33 6.066 -2.180 -3.084 1.00 0.00 C ATOM 510 O LYS A 33 6.238 -3.300 -2.602 1.00 0.00 O ATOM 511 CB LYS A 33 7.609 -1.175 -1.392 1.00 0.00 C ATOM 512 CG LYS A 33 8.773 -1.819 -2.127 1.00 0.00 C ATOM 513 CD LYS A 33 9.842 -2.304 -1.163 1.00 0.00 C ATOM 514 CE LYS A 33 11.154 -2.582 -1.879 1.00 0.00 C ATOM 515 NZ LYS A 33 11.220 -3.977 -2.395 1.00 0.00 N ATOM 0 H LYS A 33 5.162 -1.025 -0.579 1.00 0.00 H new ATOM 0 HA LYS A 33 6.609 -0.116 -2.973 1.00 0.00 H new ATOM 0 HB2 LYS A 33 7.938 -0.227 -0.967 1.00 0.00 H new ATOM 0 HB3 LYS A 33 7.319 -1.814 -0.558 1.00 0.00 H new ATOM 0 HG2 LYS A 33 8.410 -2.658 -2.721 1.00 0.00 H new ATOM 0 HG3 LYS A 33 9.208 -1.101 -2.822 1.00 0.00 H new ATOM 0 HD2 LYS A 33 10.001 -1.555 -0.388 1.00 0.00 H new ATOM 0 HD3 LYS A 33 9.499 -3.211 -0.664 1.00 0.00 H new ATOM 0 HE2 LYS A 33 11.271 -1.883 -2.707 1.00 0.00 H new ATOM 0 HE3 LYS A 33 11.985 -2.408 -1.195 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 12.200 -4.321 -2.342 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 10.606 -4.589 -1.820 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 10.900 -3.997 -3.384 1.00 0.00 H new ATOM 529 N TRP A 34 5.600 -1.985 -4.312 1.00 0.00 N ATOM 530 CA TRP A 34 5.256 -3.102 -5.185 1.00 0.00 C ATOM 531 C TRP A 34 6.346 -4.168 -5.160 1.00 0.00 C ATOM 532 O TRP A 34 7.420 -3.984 -5.734 1.00 0.00 O ATOM 533 CB TRP A 34 5.040 -2.609 -6.617 1.00 0.00 C ATOM 534 CG TRP A 34 3.985 -1.550 -6.728 1.00 0.00 C ATOM 535 CD1 TRP A 34 4.134 -0.296 -7.249 1.00 0.00 C ATOM 536 CD2 TRP A 34 2.621 -1.653 -6.308 1.00 0.00 C ATOM 537 NE1 TRP A 34 2.944 0.387 -7.177 1.00 0.00 N ATOM 538 CE2 TRP A 34 2.000 -0.424 -6.604 1.00 0.00 C ATOM 539 CE3 TRP A 34 1.862 -2.664 -5.711 1.00 0.00 C ATOM 540 CZ2 TRP A 34 0.658 -0.181 -6.323 1.00 0.00 C ATOM 541 CZ3 TRP A 34 0.531 -2.422 -5.432 1.00 0.00 C ATOM 542 CH2 TRP A 34 -0.061 -1.189 -5.739 1.00 0.00 C ATOM 0 H TRP A 34 5.452 -1.065 -4.726 1.00 0.00 H new ATOM 0 HA TRP A 34 4.331 -3.546 -4.818 1.00 0.00 H new ATOM 0 HB2 TRP A 34 5.980 -2.217 -7.004 1.00 0.00 H new ATOM 0 HB3 TRP A 34 4.764 -3.455 -7.247 1.00 0.00 H new ATOM 0 HD1 TRP A 34 5.052 0.100 -7.657 1.00 0.00 H new ATOM 0 HE1 TRP A 34 2.789 1.343 -7.498 1.00 0.00 H new ATOM 0 HE3 TRP A 34 2.309 -3.618 -5.472 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 0.201 0.769 -6.557 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -0.064 -3.196 -4.969 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -1.105 -1.031 -5.510 1.00 0.00 H new ATOM 553 N ARG A 35 6.063 -5.282 -4.493 1.00 0.00 N ATOM 554 CA ARG A 35 7.020 -6.377 -4.393 1.00 0.00 C ATOM 555 C ARG A 35 7.829 -6.511 -5.680 1.00 0.00 C ATOM 556 O ARG A 35 9.055 -6.397 -5.669 1.00 0.00 O ATOM 557 CB ARG A 35 6.295 -7.690 -4.094 1.00 0.00 C ATOM 558 CG ARG A 35 5.934 -7.867 -2.628 1.00 0.00 C ATOM 559 CD ARG A 35 5.900 -9.335 -2.236 1.00 0.00 C ATOM 560 NE ARG A 35 5.273 -9.539 -0.933 1.00 0.00 N ATOM 561 CZ ARG A 35 5.224 -10.715 -0.316 1.00 0.00 C ATOM 562 NH1 ARG A 35 5.764 -11.786 -0.882 1.00 0.00 N ATOM 563 NH2 ARG A 35 4.636 -10.821 0.868 1.00 0.00 N ATOM 0 H ARG A 35 5.178 -5.450 -4.014 1.00 0.00 H new ATOM 0 HA ARG A 35 7.705 -6.154 -3.575 1.00 0.00 H new ATOM 0 HB2 ARG A 35 5.385 -7.737 -4.692 1.00 0.00 H new ATOM 0 HB3 ARG A 35 6.925 -8.522 -4.407 1.00 0.00 H new ATOM 0 HG2 ARG A 35 6.659 -7.340 -2.008 1.00 0.00 H new ATOM 0 HG3 ARG A 35 4.961 -7.415 -2.435 1.00 0.00 H new ATOM 0 HD2 ARG A 35 5.355 -9.900 -2.993 1.00 0.00 H new ATOM 0 HD3 ARG A 35 6.916 -9.728 -2.215 1.00 0.00 H new ATOM 0 HE ARG A 35 4.849 -8.734 -0.471 1.00 0.00 H new ATOM 0 HH11 ARG A 35 6.218 -11.708 -1.792 1.00 0.00 H new ATOM 0 HH12 ARG A 35 5.726 -12.688 -0.407 1.00 0.00 H new ATOM 0 HH21 ARG A 35 4.220 -9.999 1.306 1.00 0.00 H new ATOM 0 HH22 ARG A 35 4.599 -11.724 1.340 1.00 0.00 H new ATOM 577 N ASP A 36 7.134 -6.754 -6.786 1.00 0.00 N ATOM 578 CA ASP A 36 7.787 -6.903 -8.081 1.00 0.00 C ATOM 579 C ASP A 36 8.825 -5.805 -8.297 1.00 0.00 C ATOM 580 O ASP A 36 9.974 -6.082 -8.641 1.00 0.00 O ATOM 581 CB ASP A 36 6.751 -6.871 -9.206 1.00 0.00 C ATOM 582 CG ASP A 36 5.678 -5.824 -8.974 1.00 0.00 C ATOM 583 OD1 ASP A 36 4.979 -5.910 -7.943 1.00 0.00 O ATOM 584 OD2 ASP A 36 5.537 -4.920 -9.824 1.00 0.00 O ATOM 0 H ASP A 36 6.119 -6.852 -6.811 1.00 0.00 H new ATOM 0 HA ASP A 36 8.296 -7.867 -8.094 1.00 0.00 H new ATOM 0 HB2 ASP A 36 7.253 -6.670 -10.153 1.00 0.00 H new ATOM 0 HB3 ASP A 36 6.284 -7.852 -9.295 1.00 0.00 H new ATOM 589 N LEU A 37 8.411 -4.560 -8.093 1.00 0.00 N ATOM 590 CA LEU A 37 9.304 -3.419 -8.266 1.00 0.00 C ATOM 591 C LEU A 37 10.163 -3.207 -7.024 1.00 0.00 C ATOM 592 O LEU A 37 9.786 -3.567 -5.909 1.00 0.00 O ATOM 593 CB LEU A 37 8.496 -2.154 -8.564 1.00 0.00 C ATOM 594 CG LEU A 37 7.688 -2.164 -9.862 1.00 0.00 C ATOM 595 CD1 LEU A 37 6.897 -0.873 -10.007 1.00 0.00 C ATOM 596 CD2 LEU A 37 8.605 -2.368 -11.059 1.00 0.00 C ATOM 0 H LEU A 37 7.463 -4.314 -7.808 1.00 0.00 H new ATOM 0 HA LEU A 37 9.962 -3.629 -9.109 1.00 0.00 H new ATOM 0 HB2 LEU A 37 7.811 -1.981 -7.734 1.00 0.00 H new ATOM 0 HB3 LEU A 37 9.182 -1.307 -8.593 1.00 0.00 H new ATOM 0 HG LEU A 37 6.984 -2.995 -9.824 1.00 0.00 H new ATOM 0 HD11 LEU A 37 6.328 -0.897 -10.936 1.00 0.00 H new ATOM 0 HD12 LEU A 37 6.213 -0.769 -9.165 1.00 0.00 H new ATOM 0 HD13 LEU A 37 7.583 -0.026 -10.024 1.00 0.00 H new ATOM 0 HD21 LEU A 37 8.013 -2.372 -11.974 1.00 0.00 H new ATOM 0 HD22 LEU A 37 9.333 -1.558 -11.102 1.00 0.00 H new ATOM 0 HD23 LEU A 37 9.127 -3.320 -10.960 1.00 0.00 H new ATOM 608 N PRO A 38 11.347 -2.607 -7.219 1.00 0.00 N ATOM 609 CA PRO A 38 12.283 -2.330 -6.125 1.00 0.00 C ATOM 610 C PRO A 38 11.774 -1.241 -5.187 1.00 0.00 C ATOM 611 O PRO A 38 10.590 -0.903 -5.197 1.00 0.00 O ATOM 612 CB PRO A 38 13.548 -1.863 -6.851 1.00 0.00 C ATOM 613 CG PRO A 38 13.060 -1.322 -8.150 1.00 0.00 C ATOM 614 CD PRO A 38 11.861 -2.151 -8.521 1.00 0.00 C ATOM 0 HA PRO A 38 12.437 -3.202 -5.489 1.00 0.00 H new ATOM 0 HB2 PRO A 38 14.075 -1.101 -6.277 1.00 0.00 H new ATOM 0 HB3 PRO A 38 14.245 -2.687 -7.002 1.00 0.00 H new ATOM 0 HG2 PRO A 38 12.793 -0.269 -8.058 1.00 0.00 H new ATOM 0 HG3 PRO A 38 13.833 -1.389 -8.916 1.00 0.00 H new ATOM 0 HD2 PRO A 38 11.119 -1.565 -9.063 1.00 0.00 H new ATOM 0 HD3 PRO A 38 12.135 -2.990 -9.161 1.00 0.00 H new ATOM 622 N TYR A 39 12.675 -0.696 -4.378 1.00 0.00 N ATOM 623 CA TYR A 39 12.316 0.354 -3.432 1.00 0.00 C ATOM 624 C TYR A 39 12.266 1.715 -4.121 1.00 0.00 C ATOM 625 O TYR A 39 11.361 2.513 -3.879 1.00 0.00 O ATOM 626 CB TYR A 39 13.317 0.392 -2.276 1.00 0.00 C ATOM 627 CG TYR A 39 12.994 1.435 -1.229 1.00 0.00 C ATOM 628 CD1 TYR A 39 11.937 1.256 -0.346 1.00 0.00 C ATOM 629 CD2 TYR A 39 13.746 2.598 -1.124 1.00 0.00 C ATOM 630 CE1 TYR A 39 11.638 2.207 0.611 1.00 0.00 C ATOM 631 CE2 TYR A 39 13.455 3.553 -0.169 1.00 0.00 C ATOM 632 CZ TYR A 39 12.400 3.353 0.696 1.00 0.00 C ATOM 633 OH TYR A 39 12.106 4.302 1.648 1.00 0.00 O ATOM 0 H TYR A 39 13.659 -0.964 -4.358 1.00 0.00 H new ATOM 0 HA TYR A 39 11.325 0.130 -3.039 1.00 0.00 H new ATOM 0 HB2 TYR A 39 13.349 -0.589 -1.802 1.00 0.00 H new ATOM 0 HB3 TYR A 39 14.313 0.586 -2.675 1.00 0.00 H new ATOM 0 HD1 TYR A 39 11.339 0.359 -0.408 1.00 0.00 H new ATOM 0 HD2 TYR A 39 14.572 2.759 -1.801 1.00 0.00 H new ATOM 0 HE1 TYR A 39 10.812 2.053 1.289 1.00 0.00 H new ATOM 0 HE2 TYR A 39 14.051 4.451 -0.100 1.00 0.00 H new ATOM 0 HH TYR A 39 12.739 5.047 1.574 1.00 0.00 H new ATOM 643 N ASP A 40 13.246 1.971 -4.981 1.00 0.00 N ATOM 644 CA ASP A 40 13.315 3.233 -5.707 1.00 0.00 C ATOM 645 C ASP A 40 12.166 3.350 -6.704 1.00 0.00 C ATOM 646 O ASP A 40 11.973 4.396 -7.323 1.00 0.00 O ATOM 647 CB ASP A 40 14.654 3.354 -6.437 1.00 0.00 C ATOM 648 CG ASP A 40 14.855 4.725 -7.053 1.00 0.00 C ATOM 649 OD1 ASP A 40 14.360 4.947 -8.178 1.00 0.00 O ATOM 650 OD2 ASP A 40 15.509 5.574 -6.412 1.00 0.00 O ATOM 0 H ASP A 40 14.003 1.321 -5.192 1.00 0.00 H new ATOM 0 HA ASP A 40 13.229 4.044 -4.984 1.00 0.00 H new ATOM 0 HB2 ASP A 40 15.465 3.150 -5.738 1.00 0.00 H new ATOM 0 HB3 ASP A 40 14.708 2.596 -7.218 1.00 0.00 H new ATOM 655 N GLN A 41 11.408 2.269 -6.855 1.00 0.00 N ATOM 656 CA GLN A 41 10.279 2.250 -7.778 1.00 0.00 C ATOM 657 C GLN A 41 8.957 2.209 -7.020 1.00 0.00 C ATOM 658 O GLN A 41 7.903 1.957 -7.604 1.00 0.00 O ATOM 659 CB GLN A 41 10.381 1.046 -8.716 1.00 0.00 C ATOM 660 CG GLN A 41 11.457 1.192 -9.779 1.00 0.00 C ATOM 661 CD GLN A 41 11.481 0.028 -10.750 1.00 0.00 C ATOM 662 OE1 GLN A 41 12.462 -0.711 -10.828 1.00 0.00 O ATOM 663 NE2 GLN A 41 10.396 -0.141 -11.498 1.00 0.00 N ATOM 0 H GLN A 41 11.555 1.395 -6.350 1.00 0.00 H new ATOM 0 HA GLN A 41 10.309 3.165 -8.369 1.00 0.00 H new ATOM 0 HB2 GLN A 41 10.584 0.152 -8.126 1.00 0.00 H new ATOM 0 HB3 GLN A 41 9.418 0.894 -9.204 1.00 0.00 H new ATOM 0 HG2 GLN A 41 11.293 2.117 -10.331 1.00 0.00 H new ATOM 0 HG3 GLN A 41 12.430 1.277 -9.296 1.00 0.00 H new ATOM 0 HE21 GLN A 41 9.605 0.496 -11.400 1.00 0.00 H new ATOM 0 HE22 GLN A 41 10.354 -0.907 -12.170 1.00 0.00 H new ATOM 672 N ALA A 42 9.019 2.459 -5.716 1.00 0.00 N ATOM 673 CA ALA A 42 7.826 2.452 -4.879 1.00 0.00 C ATOM 674 C ALA A 42 6.887 3.593 -5.253 1.00 0.00 C ATOM 675 O ALA A 42 7.331 4.676 -5.636 1.00 0.00 O ATOM 676 CB ALA A 42 8.212 2.543 -3.410 1.00 0.00 C ATOM 0 H ALA A 42 9.883 2.669 -5.217 1.00 0.00 H new ATOM 0 HA ALA A 42 7.299 1.513 -5.047 1.00 0.00 H new ATOM 0 HB1 ALA A 42 7.311 2.537 -2.796 1.00 0.00 H new ATOM 0 HB2 ALA A 42 8.838 1.691 -3.145 1.00 0.00 H new ATOM 0 HB3 ALA A 42 8.764 3.467 -3.235 1.00 0.00 H new ATOM 682 N SER A 43 5.586 3.344 -5.141 1.00 0.00 N ATOM 683 CA SER A 43 4.583 4.350 -5.472 1.00 0.00 C ATOM 684 C SER A 43 3.678 4.628 -4.276 1.00 0.00 C ATOM 685 O SER A 43 3.417 3.742 -3.461 1.00 0.00 O ATOM 686 CB SER A 43 3.744 3.890 -6.665 1.00 0.00 C ATOM 687 OG SER A 43 3.235 4.998 -7.387 1.00 0.00 O ATOM 0 H SER A 43 5.202 2.454 -4.824 1.00 0.00 H new ATOM 0 HA SER A 43 5.101 5.272 -5.735 1.00 0.00 H new ATOM 0 HB2 SER A 43 4.352 3.271 -7.324 1.00 0.00 H new ATOM 0 HB3 SER A 43 2.919 3.269 -6.316 1.00 0.00 H new ATOM 0 HG SER A 43 2.704 4.678 -8.146 1.00 0.00 H new ATOM 693 N TRP A 44 3.202 5.864 -4.177 1.00 0.00 N ATOM 694 CA TRP A 44 2.325 6.260 -3.081 1.00 0.00 C ATOM 695 C TRP A 44 0.873 5.917 -3.394 1.00 0.00 C ATOM 696 O TRP A 44 0.340 6.322 -4.427 1.00 0.00 O ATOM 697 CB TRP A 44 2.460 7.759 -2.809 1.00 0.00 C ATOM 698 CG TRP A 44 3.557 8.090 -1.842 1.00 0.00 C ATOM 699 CD1 TRP A 44 4.792 8.589 -2.143 1.00 0.00 C ATOM 700 CD2 TRP A 44 3.517 7.944 -0.418 1.00 0.00 C ATOM 701 NE1 TRP A 44 5.522 8.762 -0.992 1.00 0.00 N ATOM 702 CE2 TRP A 44 4.762 8.374 0.080 1.00 0.00 C ATOM 703 CE3 TRP A 44 2.550 7.493 0.484 1.00 0.00 C ATOM 704 CZ2 TRP A 44 5.063 8.365 1.439 1.00 0.00 C ATOM 705 CZ3 TRP A 44 2.850 7.484 1.833 1.00 0.00 C ATOM 706 CH2 TRP A 44 4.098 7.919 2.300 1.00 0.00 C ATOM 0 H TRP A 44 3.409 6.609 -4.842 1.00 0.00 H new ATOM 0 HA TRP A 44 2.625 5.707 -2.191 1.00 0.00 H new ATOM 0 HB2 TRP A 44 2.646 8.277 -3.750 1.00 0.00 H new ATOM 0 HB3 TRP A 44 1.515 8.137 -2.419 1.00 0.00 H new ATOM 0 HD1 TRP A 44 5.143 8.814 -3.139 1.00 0.00 H new ATOM 0 HE1 TRP A 44 6.475 9.121 -0.943 1.00 0.00 H new ATOM 0 HE3 TRP A 44 1.585 7.157 0.133 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 6.024 8.698 1.801 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 2.111 7.136 2.539 1.00 0.00 H new ATOM 0 HH2 TRP A 44 4.302 7.902 3.360 1.00 0.00 H new ATOM 717 N GLU A 45 0.239 5.169 -2.497 1.00 0.00 N ATOM 718 CA GLU A 45 -1.152 4.772 -2.680 1.00 0.00 C ATOM 719 C GLU A 45 -1.999 5.188 -1.480 1.00 0.00 C ATOM 720 O GLU A 45 -1.625 4.953 -0.331 1.00 0.00 O ATOM 721 CB GLU A 45 -1.251 3.259 -2.888 1.00 0.00 C ATOM 722 CG GLU A 45 -0.453 2.755 -4.078 1.00 0.00 C ATOM 723 CD GLU A 45 -0.967 3.298 -5.397 1.00 0.00 C ATOM 724 OE1 GLU A 45 -0.933 4.532 -5.585 1.00 0.00 O ATOM 725 OE2 GLU A 45 -1.403 2.488 -6.242 1.00 0.00 O ATOM 0 H GLU A 45 0.666 4.826 -1.637 1.00 0.00 H new ATOM 0 HA GLU A 45 -1.534 5.279 -3.566 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -0.903 2.753 -1.987 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -2.298 2.987 -3.022 1.00 0.00 H new ATOM 0 HG2 GLU A 45 0.593 3.038 -3.956 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -0.488 1.666 -4.099 1.00 0.00 H new ATOM 732 N SER A 46 -3.142 5.807 -1.757 1.00 0.00 N ATOM 733 CA SER A 46 -4.041 6.261 -0.701 1.00 0.00 C ATOM 734 C SER A 46 -4.455 5.098 0.196 1.00 0.00 C ATOM 735 O SER A 46 -4.075 3.952 -0.041 1.00 0.00 O ATOM 736 CB SER A 46 -5.282 6.920 -1.307 1.00 0.00 C ATOM 737 OG SER A 46 -6.356 6.000 -1.396 1.00 0.00 O ATOM 0 H SER A 46 -3.468 6.006 -2.703 1.00 0.00 H new ATOM 0 HA SER A 46 -3.509 6.994 -0.094 1.00 0.00 H new ATOM 0 HB2 SER A 46 -5.579 7.773 -0.697 1.00 0.00 H new ATOM 0 HB3 SER A 46 -5.046 7.305 -2.299 1.00 0.00 H new ATOM 0 HG SER A 46 -6.926 6.235 -2.158 1.00 0.00 H new ATOM 743 N GLU A 47 -5.237 5.404 1.226 1.00 0.00 N ATOM 744 CA GLU A 47 -5.703 4.385 2.160 1.00 0.00 C ATOM 745 C GLU A 47 -7.009 3.760 1.677 1.00 0.00 C ATOM 746 O GLU A 47 -7.585 2.904 2.348 1.00 0.00 O ATOM 747 CB GLU A 47 -5.897 4.988 3.552 1.00 0.00 C ATOM 748 CG GLU A 47 -6.883 6.144 3.583 1.00 0.00 C ATOM 749 CD GLU A 47 -7.172 6.626 4.991 1.00 0.00 C ATOM 750 OE1 GLU A 47 -7.204 5.783 5.912 1.00 0.00 O ATOM 751 OE2 GLU A 47 -7.367 7.846 5.172 1.00 0.00 O ATOM 0 H GLU A 47 -5.561 6.348 1.435 1.00 0.00 H new ATOM 0 HA GLU A 47 -4.945 3.604 2.213 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -6.242 4.209 4.231 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -4.933 5.333 3.927 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -6.486 6.971 2.994 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -7.815 5.834 3.110 1.00 0.00 H new ATOM 758 N ASP A 48 -7.469 4.196 0.509 1.00 0.00 N ATOM 759 CA ASP A 48 -8.707 3.680 -0.065 1.00 0.00 C ATOM 760 C ASP A 48 -8.417 2.581 -1.082 1.00 0.00 C ATOM 761 O ASP A 48 -9.200 1.644 -1.239 1.00 0.00 O ATOM 762 CB ASP A 48 -9.496 4.810 -0.727 1.00 0.00 C ATOM 763 CG ASP A 48 -10.657 4.297 -1.556 1.00 0.00 C ATOM 764 OD1 ASP A 48 -10.405 3.630 -2.581 1.00 0.00 O ATOM 765 OD2 ASP A 48 -11.818 4.563 -1.180 1.00 0.00 O ATOM 0 H ASP A 48 -7.004 4.905 -0.058 1.00 0.00 H new ATOM 0 HA ASP A 48 -9.304 3.255 0.742 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -9.872 5.485 0.042 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -8.828 5.391 -1.363 1.00 0.00 H new ATOM 770 N VAL A 49 -7.288 2.702 -1.772 1.00 0.00 N ATOM 771 CA VAL A 49 -6.895 1.720 -2.775 1.00 0.00 C ATOM 772 C VAL A 49 -7.143 0.299 -2.279 1.00 0.00 C ATOM 773 O VAL A 49 -6.792 -0.045 -1.151 1.00 0.00 O ATOM 774 CB VAL A 49 -5.409 1.867 -3.152 1.00 0.00 C ATOM 775 CG1 VAL A 49 -5.209 3.053 -4.084 1.00 0.00 C ATOM 776 CG2 VAL A 49 -4.553 2.010 -1.903 1.00 0.00 C ATOM 0 H VAL A 49 -6.629 3.471 -1.655 1.00 0.00 H new ATOM 0 HA VAL A 49 -7.507 1.907 -3.658 1.00 0.00 H new ATOM 0 HB VAL A 49 -5.095 0.965 -3.678 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -4.153 3.141 -4.339 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -5.791 2.903 -4.993 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -5.539 3.965 -3.588 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -3.506 2.113 -2.189 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -4.866 2.894 -1.347 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -4.673 1.126 -1.277 1.00 0.00 H new ATOM 786 N GLU A 50 -7.751 -0.521 -3.131 1.00 0.00 N ATOM 787 CA GLU A 50 -8.047 -1.904 -2.778 1.00 0.00 C ATOM 788 C GLU A 50 -6.948 -2.839 -3.274 1.00 0.00 C ATOM 789 O GLU A 50 -6.804 -3.063 -4.476 1.00 0.00 O ATOM 790 CB GLU A 50 -9.395 -2.327 -3.367 1.00 0.00 C ATOM 791 CG GLU A 50 -9.428 -2.310 -4.885 1.00 0.00 C ATOM 792 CD GLU A 50 -10.840 -2.338 -5.439 1.00 0.00 C ATOM 793 OE1 GLU A 50 -11.695 -3.031 -4.849 1.00 0.00 O ATOM 794 OE2 GLU A 50 -11.089 -1.667 -6.462 1.00 0.00 O ATOM 0 H GLU A 50 -8.048 -0.252 -4.069 1.00 0.00 H new ATOM 0 HA GLU A 50 -8.096 -1.972 -1.691 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -9.635 -3.331 -3.018 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -10.172 -1.663 -2.988 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -8.918 -1.417 -5.246 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -8.875 -3.169 -5.266 1.00 0.00 H new ATOM 801 N ILE A 51 -6.174 -3.382 -2.339 1.00 0.00 N ATOM 802 CA ILE A 51 -5.089 -4.293 -2.681 1.00 0.00 C ATOM 803 C ILE A 51 -5.131 -5.547 -1.815 1.00 0.00 C ATOM 804 O ILE A 51 -5.632 -5.520 -0.691 1.00 0.00 O ATOM 805 CB ILE A 51 -3.715 -3.616 -2.519 1.00 0.00 C ATOM 806 CG1 ILE A 51 -3.708 -2.252 -3.212 1.00 0.00 C ATOM 807 CG2 ILE A 51 -2.616 -4.507 -3.080 1.00 0.00 C ATOM 808 CD1 ILE A 51 -2.707 -1.281 -2.626 1.00 0.00 C ATOM 0 H ILE A 51 -6.279 -3.207 -1.340 1.00 0.00 H new ATOM 0 HA ILE A 51 -5.227 -4.572 -3.726 1.00 0.00 H new ATOM 0 HB ILE A 51 -3.525 -3.463 -1.457 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -3.489 -2.393 -4.270 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -4.705 -1.816 -3.148 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -1.651 -4.015 -2.958 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -2.609 -5.457 -2.545 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -2.800 -4.688 -4.139 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -2.758 -0.336 -3.166 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -2.938 -1.111 -1.574 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -1.703 -1.696 -2.714 1.00 0.00 H new ATOM 820 N GLN A 52 -4.599 -6.644 -2.345 1.00 0.00 N ATOM 821 CA GLN A 52 -4.575 -7.908 -1.620 1.00 0.00 C ATOM 822 C GLN A 52 -4.005 -7.721 -0.218 1.00 0.00 C ATOM 823 O GLN A 52 -2.896 -7.214 -0.051 1.00 0.00 O ATOM 824 CB GLN A 52 -3.749 -8.944 -2.385 1.00 0.00 C ATOM 825 CG GLN A 52 -4.205 -10.376 -2.155 1.00 0.00 C ATOM 826 CD GLN A 52 -3.556 -11.355 -3.113 1.00 0.00 C ATOM 827 OE1 GLN A 52 -2.953 -10.959 -4.110 1.00 0.00 O ATOM 828 NE2 GLN A 52 -3.676 -12.644 -2.814 1.00 0.00 N ATOM 0 H GLN A 52 -4.179 -6.682 -3.274 1.00 0.00 H new ATOM 0 HA GLN A 52 -5.601 -8.266 -1.531 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -3.800 -8.722 -3.451 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -2.704 -8.853 -2.090 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -3.973 -10.667 -1.131 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -5.288 -10.430 -2.264 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -4.185 -12.928 -1.977 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -3.259 -13.349 -3.422 1.00 0.00 H new ATOM 837 N ASP A 53 -4.771 -8.132 0.787 1.00 0.00 N ATOM 838 CA ASP A 53 -4.342 -8.009 2.175 1.00 0.00 C ATOM 839 C ASP A 53 -3.837 -6.600 2.466 1.00 0.00 C ATOM 840 O ASP A 53 -2.841 -6.419 3.167 1.00 0.00 O ATOM 841 CB ASP A 53 -3.247 -9.031 2.485 1.00 0.00 C ATOM 842 CG ASP A 53 -3.677 -10.452 2.177 1.00 0.00 C ATOM 843 OD1 ASP A 53 -4.648 -10.927 2.802 1.00 0.00 O ATOM 844 OD2 ASP A 53 -3.042 -11.089 1.310 1.00 0.00 O ATOM 0 H ASP A 53 -5.692 -8.553 0.666 1.00 0.00 H new ATOM 0 HA ASP A 53 -5.203 -8.205 2.814 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -2.355 -8.791 1.906 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -2.973 -8.957 3.537 1.00 0.00 H new ATOM 849 N TYR A 54 -4.528 -5.605 1.921 1.00 0.00 N ATOM 850 CA TYR A 54 -4.148 -4.211 2.119 1.00 0.00 C ATOM 851 C TYR A 54 -4.465 -3.756 3.540 1.00 0.00 C ATOM 852 O TYR A 54 -3.683 -3.039 4.164 1.00 0.00 O ATOM 853 CB TYR A 54 -4.870 -3.316 1.111 1.00 0.00 C ATOM 854 CG TYR A 54 -4.404 -1.878 1.136 1.00 0.00 C ATOM 855 CD1 TYR A 54 -3.069 -1.563 1.357 1.00 0.00 C ATOM 856 CD2 TYR A 54 -5.299 -0.833 0.938 1.00 0.00 C ATOM 857 CE1 TYR A 54 -2.639 -0.251 1.382 1.00 0.00 C ATOM 858 CE2 TYR A 54 -4.877 0.482 0.959 1.00 0.00 C ATOM 859 CZ TYR A 54 -3.546 0.768 1.182 1.00 0.00 C ATOM 860 OH TYR A 54 -3.122 2.077 1.204 1.00 0.00 O ATOM 0 H TYR A 54 -5.355 -5.738 1.338 1.00 0.00 H new ATOM 0 HA TYR A 54 -3.072 -4.128 1.963 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -4.723 -3.719 0.109 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -5.941 -3.346 1.313 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -2.355 -2.358 1.512 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -6.342 -1.053 0.765 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -1.598 -0.024 1.557 1.00 0.00 H new ATOM 0 HE2 TYR A 54 -5.585 1.282 0.802 1.00 0.00 H new ATOM 0 HH TYR A 54 -3.699 2.618 0.625 1.00 0.00 H new ATOM 870 N ASP A 55 -5.619 -4.179 4.045 1.00 0.00 N ATOM 871 CA ASP A 55 -6.041 -3.817 5.393 1.00 0.00 C ATOM 872 C ASP A 55 -5.160 -4.493 6.439 1.00 0.00 C ATOM 873 O ASP A 55 -4.941 -3.953 7.524 1.00 0.00 O ATOM 874 CB ASP A 55 -7.504 -4.206 5.614 1.00 0.00 C ATOM 875 CG ASP A 55 -8.399 -3.763 4.473 1.00 0.00 C ATOM 876 OD1 ASP A 55 -8.436 -4.465 3.441 1.00 0.00 O ATOM 877 OD2 ASP A 55 -9.064 -2.715 4.614 1.00 0.00 O ATOM 0 H ASP A 55 -6.278 -4.772 3.541 1.00 0.00 H new ATOM 0 HA ASP A 55 -5.939 -2.737 5.501 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -7.576 -5.287 5.730 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -7.859 -3.762 6.544 1.00 0.00 H new ATOM 882 N LEU A 56 -4.656 -5.676 6.106 1.00 0.00 N ATOM 883 CA LEU A 56 -3.799 -6.427 7.016 1.00 0.00 C ATOM 884 C LEU A 56 -2.490 -5.684 7.268 1.00 0.00 C ATOM 885 O LEU A 56 -2.122 -5.425 8.413 1.00 0.00 O ATOM 886 CB LEU A 56 -3.508 -7.816 6.445 1.00 0.00 C ATOM 887 CG LEU A 56 -4.686 -8.791 6.420 1.00 0.00 C ATOM 888 CD1 LEU A 56 -4.786 -9.542 7.739 1.00 0.00 C ATOM 889 CD2 LEU A 56 -5.983 -8.052 6.125 1.00 0.00 C ATOM 0 H LEU A 56 -4.826 -6.136 5.212 1.00 0.00 H new ATOM 0 HA LEU A 56 -4.324 -6.534 7.965 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -3.138 -7.698 5.427 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -2.703 -8.265 7.027 1.00 0.00 H new ATOM 0 HG LEU A 56 -4.516 -9.517 5.625 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -5.630 -10.231 7.702 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -3.867 -10.103 7.909 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -4.933 -8.831 8.552 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -6.811 -8.761 6.111 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -6.159 -7.304 6.898 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -5.909 -7.561 5.155 1.00 0.00 H new ATOM 901 N PHE A 57 -1.792 -5.343 6.189 1.00 0.00 N ATOM 902 CA PHE A 57 -0.525 -4.629 6.293 1.00 0.00 C ATOM 903 C PHE A 57 -0.693 -3.336 7.086 1.00 0.00 C ATOM 904 O PHE A 57 0.010 -3.101 8.069 1.00 0.00 O ATOM 905 CB PHE A 57 0.025 -4.318 4.899 1.00 0.00 C ATOM 906 CG PHE A 57 0.740 -5.477 4.265 1.00 0.00 C ATOM 907 CD1 PHE A 57 0.076 -6.669 4.024 1.00 0.00 C ATOM 908 CD2 PHE A 57 2.075 -5.374 3.911 1.00 0.00 C ATOM 909 CE1 PHE A 57 0.731 -7.738 3.440 1.00 0.00 C ATOM 910 CE2 PHE A 57 2.735 -6.439 3.326 1.00 0.00 C ATOM 911 CZ PHE A 57 2.062 -7.622 3.092 1.00 0.00 C ATOM 0 H PHE A 57 -2.083 -5.550 5.233 1.00 0.00 H new ATOM 0 HA PHE A 57 0.182 -5.269 6.821 1.00 0.00 H new ATOM 0 HB2 PHE A 57 -0.797 -4.011 4.253 1.00 0.00 H new ATOM 0 HB3 PHE A 57 0.709 -3.472 4.967 1.00 0.00 H new ATOM 0 HD1 PHE A 57 -0.965 -6.764 4.295 1.00 0.00 H new ATOM 0 HD2 PHE A 57 2.606 -4.452 4.094 1.00 0.00 H new ATOM 0 HE1 PHE A 57 0.202 -8.662 3.257 1.00 0.00 H new ATOM 0 HE2 PHE A 57 3.776 -6.346 3.052 1.00 0.00 H new ATOM 0 HZ PHE A 57 2.576 -8.456 2.637 1.00 0.00 H new ATOM 921 N LYS A 58 -1.629 -2.500 6.651 1.00 0.00 N ATOM 922 CA LYS A 58 -1.892 -1.230 7.318 1.00 0.00 C ATOM 923 C LYS A 58 -2.135 -1.439 8.809 1.00 0.00 C ATOM 924 O LYS A 58 -1.683 -0.650 9.637 1.00 0.00 O ATOM 925 CB LYS A 58 -3.101 -0.538 6.685 1.00 0.00 C ATOM 926 CG LYS A 58 -2.999 -0.395 5.176 1.00 0.00 C ATOM 927 CD LYS A 58 -4.368 -0.444 4.518 1.00 0.00 C ATOM 928 CE LYS A 58 -4.960 0.948 4.360 1.00 0.00 C ATOM 929 NZ LYS A 58 -6.447 0.931 4.448 1.00 0.00 N ATOM 0 H LYS A 58 -2.219 -2.679 5.838 1.00 0.00 H new ATOM 0 HA LYS A 58 -1.014 -0.596 7.196 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -4.001 -1.103 6.928 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -3.216 0.451 7.128 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -2.510 0.548 4.931 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -2.373 -1.192 4.775 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -4.286 -0.919 3.540 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -5.039 -1.060 5.117 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -4.558 1.604 5.132 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -4.658 1.364 3.399 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -6.844 1.585 3.743 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -6.795 -0.031 4.262 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -6.742 1.228 5.400 1.00 0.00 H new ATOM 943 N GLN A 59 -2.852 -2.508 9.143 1.00 0.00 N ATOM 944 CA GLN A 59 -3.154 -2.820 10.534 1.00 0.00 C ATOM 945 C GLN A 59 -1.889 -3.207 11.293 1.00 0.00 C ATOM 946 O GLN A 59 -1.757 -2.927 12.484 1.00 0.00 O ATOM 947 CB GLN A 59 -4.178 -3.955 10.614 1.00 0.00 C ATOM 948 CG GLN A 59 -4.212 -4.650 11.965 1.00 0.00 C ATOM 949 CD GLN A 59 -5.573 -5.236 12.286 1.00 0.00 C ATOM 950 OE1 GLN A 59 -5.848 -6.398 11.986 1.00 0.00 O ATOM 951 NE2 GLN A 59 -6.434 -4.432 12.900 1.00 0.00 N ATOM 0 H GLN A 59 -3.234 -3.172 8.469 1.00 0.00 H new ATOM 0 HA GLN A 59 -3.574 -1.927 10.997 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -5.168 -3.556 10.395 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -3.953 -4.691 9.842 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -3.466 -5.445 11.979 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -3.935 -3.938 12.743 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -6.164 -3.476 13.130 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -7.365 -4.771 13.141 1.00 0.00 H new ATOM 960 N SER A 60 -0.961 -3.853 10.595 1.00 0.00 N ATOM 961 CA SER A 60 0.293 -4.282 11.203 1.00 0.00 C ATOM 962 C SER A 60 1.224 -3.094 11.425 1.00 0.00 C ATOM 963 O SER A 60 1.540 -2.743 12.562 1.00 0.00 O ATOM 964 CB SER A 60 0.981 -5.326 10.322 1.00 0.00 C ATOM 965 OG SER A 60 1.879 -6.120 11.078 1.00 0.00 O ATOM 0 H SER A 60 -1.054 -4.091 9.608 1.00 0.00 H new ATOM 0 HA SER A 60 0.064 -4.728 12.171 1.00 0.00 H new ATOM 0 HB2 SER A 60 0.231 -5.964 9.856 1.00 0.00 H new ATOM 0 HB3 SER A 60 1.521 -4.828 9.517 1.00 0.00 H new ATOM 0 HG SER A 60 2.304 -6.780 10.492 1.00 0.00 H new ATOM 971 N TYR A 61 1.659 -2.479 10.331 1.00 0.00 N ATOM 972 CA TYR A 61 2.555 -1.332 10.405 1.00 0.00 C ATOM 973 C TYR A 61 2.188 -0.427 11.577 1.00 0.00 C ATOM 974 O TYR A 61 3.050 -0.024 12.358 1.00 0.00 O ATOM 975 CB TYR A 61 2.508 -0.537 9.099 1.00 0.00 C ATOM 976 CG TYR A 61 3.269 0.769 9.157 1.00 0.00 C ATOM 977 CD1 TYR A 61 4.614 0.828 8.817 1.00 0.00 C ATOM 978 CD2 TYR A 61 2.641 1.944 9.552 1.00 0.00 C ATOM 979 CE1 TYR A 61 5.313 2.019 8.870 1.00 0.00 C ATOM 980 CE2 TYR A 61 3.331 3.140 9.606 1.00 0.00 C ATOM 981 CZ TYR A 61 4.667 3.172 9.264 1.00 0.00 C ATOM 982 OH TYR A 61 5.359 4.360 9.317 1.00 0.00 O ATOM 0 H TYR A 61 1.405 -2.756 9.383 1.00 0.00 H new ATOM 0 HA TYR A 61 3.568 -1.704 10.561 1.00 0.00 H new ATOM 0 HB2 TYR A 61 2.916 -1.150 8.295 1.00 0.00 H new ATOM 0 HB3 TYR A 61 1.468 -0.331 8.846 1.00 0.00 H new ATOM 0 HD1 TYR A 61 5.123 -0.072 8.506 1.00 0.00 H new ATOM 0 HD2 TYR A 61 1.595 1.922 9.821 1.00 0.00 H new ATOM 0 HE1 TYR A 61 6.359 2.047 8.604 1.00 0.00 H new ATOM 0 HE2 TYR A 61 2.827 4.044 9.914 1.00 0.00 H new ATOM 0 HH TYR A 61 4.731 5.108 9.240 1.00 0.00 H new ATOM 992 N TRP A 62 0.903 -0.114 11.694 1.00 0.00 N ATOM 993 CA TRP A 62 0.420 0.742 12.771 1.00 0.00 C ATOM 994 C TRP A 62 0.755 0.145 14.133 1.00 0.00 C ATOM 995 O TRP A 62 1.379 0.796 14.970 1.00 0.00 O ATOM 996 CB TRP A 62 -1.091 0.948 12.649 1.00 0.00 C ATOM 997 CG TRP A 62 -1.467 2.030 11.682 1.00 0.00 C ATOM 998 CD1 TRP A 62 -2.359 1.935 10.652 1.00 0.00 C ATOM 999 CD2 TRP A 62 -0.959 3.368 11.654 1.00 0.00 C ATOM 1000 NE1 TRP A 62 -2.437 3.135 9.986 1.00 0.00 N ATOM 1001 CE2 TRP A 62 -1.588 4.030 10.582 1.00 0.00 C ATOM 1002 CE3 TRP A 62 -0.036 4.072 12.432 1.00 0.00 C ATOM 1003 CZ2 TRP A 62 -1.321 5.361 10.269 1.00 0.00 C ATOM 1004 CZ3 TRP A 62 0.228 5.392 12.120 1.00 0.00 C ATOM 1005 CH2 TRP A 62 -0.413 6.026 11.047 1.00 0.00 C ATOM 0 H TRP A 62 0.177 -0.440 11.056 1.00 0.00 H new ATOM 0 HA TRP A 62 0.919 1.707 12.685 1.00 0.00 H new ATOM 0 HB2 TRP A 62 -1.554 0.013 12.334 1.00 0.00 H new ATOM 0 HB3 TRP A 62 -1.498 1.191 13.631 1.00 0.00 H new ATOM 0 HD1 TRP A 62 -2.920 1.048 10.398 1.00 0.00 H new ATOM 0 HE1 TRP A 62 -3.031 3.328 9.179 1.00 0.00 H new ATOM 0 HE3 TRP A 62 0.462 3.593 13.262 1.00 0.00 H new ATOM 0 HZ2 TRP A 62 -1.813 5.850 9.442 1.00 0.00 H new ATOM 0 HZ3 TRP A 62 0.941 5.945 12.714 1.00 0.00 H new ATOM 0 HH2 TRP A 62 -0.186 7.059 10.830 1.00 0.00 H new ATOM 1016 N ASN A 63 0.336 -1.098 14.349 1.00 0.00 N ATOM 1017 CA ASN A 63 0.592 -1.783 15.611 1.00 0.00 C ATOM 1018 C ASN A 63 2.023 -1.539 16.081 1.00 0.00 C ATOM 1019 O ASN A 63 2.248 -0.955 17.142 1.00 0.00 O ATOM 1020 CB ASN A 63 0.343 -3.285 15.460 1.00 0.00 C ATOM 1021 CG ASN A 63 -1.108 -3.657 15.697 1.00 0.00 C ATOM 1022 OD1 ASN A 63 -1.629 -3.495 16.801 1.00 0.00 O ATOM 1023 ND2 ASN A 63 -1.768 -4.158 14.660 1.00 0.00 N ATOM 0 H ASN A 63 -0.182 -1.651 13.667 1.00 0.00 H new ATOM 0 HA ASN A 63 -0.092 -1.381 16.359 1.00 0.00 H new ATOM 0 HB2 ASN A 63 0.637 -3.601 14.459 1.00 0.00 H new ATOM 0 HB3 ASN A 63 0.974 -3.828 16.164 1.00 0.00 H new ATOM 0 HD21 ASN A 63 -2.747 -4.426 14.760 1.00 0.00 H new ATOM 0 HD22 ASN A 63 -1.296 -4.275 13.763 1.00 0.00 H new ATOM 1030 N HIS A 64 2.987 -1.990 15.285 1.00 0.00 N ATOM 1031 CA HIS A 64 4.397 -1.820 15.620 1.00 0.00 C ATOM 1032 C HIS A 64 4.962 -0.561 14.967 1.00 0.00 C ATOM 1033 O HIS A 64 5.027 -0.462 13.742 1.00 0.00 O ATOM 1034 CB HIS A 64 5.200 -3.043 15.175 1.00 0.00 C ATOM 1035 CG HIS A 64 6.682 -2.831 15.211 1.00 0.00 C ATOM 1036 ND1 HIS A 64 7.475 -1.998 14.497 1.00 0.00 N flip ATOM 1037 CD2 HIS A 64 7.521 -3.526 16.056 1.00 0.00 C flip ATOM 1038 CE1 HIS A 64 8.765 -2.201 14.921 1.00 0.00 C flip ATOM 1039 NE2 HIS A 64 8.766 -3.128 15.862 1.00 0.00 N flip ATOM 0 H HIS A 64 2.818 -2.476 14.404 1.00 0.00 H new ATOM 0 HA HIS A 64 4.478 -1.716 16.702 1.00 0.00 H new ATOM 0 HB2 HIS A 64 4.946 -3.887 15.816 1.00 0.00 H new ATOM 0 HB3 HIS A 64 4.904 -3.313 14.161 1.00 0.00 H new ATOM 0 HD1 HIS A 64 7.171 -1.342 13.778 1.00 0.00 H new ATOM 0 HD2 HIS A 64 7.209 -4.278 16.766 1.00 0.00 H new ATOM 0 HE1 HIS A 64 9.637 -1.686 14.546 1.00 0.00 H new