USER MOD reduce.3.24.130724 H: found=0, std=0, add=307, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 308 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 Single : A 16 HIS : no HD1:sc= -0.0469 X(o=-0.047,f=0) USER MOD Single : A 17 MET CE :methyl -131:sc= -0.292 (180deg=-2.71!) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 MET CE :methyl -123:sc= -1.22 (180deg=-1.81) USER MOD Single : A 27 ASN : amide:sc= -1.32 K(o=-1.3,f=-3.5!) USER MOD Single : A 28 MET CE :methyl 141:sc= -0.808 (180deg=-1.67) USER MOD Single : A 31 ASN :FLIP amide:sc= -0.139 F(o=-2.2,f=-0.14) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 164:sc= -0.0186 (180deg=-0.173) USER MOD Single : A 39 SER OG : rot 91:sc= -4.81! USER MOD Single : A 46 GLN : amide:sc= -0.858 K(o=-0.86,f=-1.6) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 193 N HIS A 16 -6.760 -12.515 6.316 1.00 0.00 N ATOM 194 CA HIS A 16 -5.842 -12.897 5.248 1.00 0.00 C ATOM 195 C HIS A 16 -4.933 -11.731 4.869 1.00 0.00 C ATOM 196 O HIS A 16 -3.742 -11.916 4.621 1.00 0.00 O ATOM 197 CB HIS A 16 -6.623 -13.369 4.021 1.00 0.00 C ATOM 198 CG HIS A 16 -6.990 -14.821 4.067 1.00 0.00 C ATOM 199 ND1 HIS A 16 -8.225 -15.272 4.481 1.00 0.00 N ATOM 200 CD2 HIS A 16 -6.276 -15.925 3.746 1.00 0.00 C ATOM 201 CE1 HIS A 16 -8.255 -16.591 4.414 1.00 0.00 C ATOM 202 NE2 HIS A 16 -7.084 -17.012 3.971 1.00 0.00 N ATOM 0 HA HIS A 16 -5.221 -13.715 5.612 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -7.533 -12.775 3.929 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -6.028 -13.181 3.127 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -5.260 -15.947 3.381 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -9.094 -17.218 4.677 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -6.822 -17.986 3.821 1.00 0.00 H new ATOM 211 N MET A 17 -5.504 -10.532 4.826 1.00 0.00 N ATOM 212 CA MET A 17 -4.745 -9.337 4.478 1.00 0.00 C ATOM 213 C MET A 17 -3.914 -8.856 5.664 1.00 0.00 C ATOM 214 O MET A 17 -2.692 -8.744 5.573 1.00 0.00 O ATOM 215 CB MET A 17 -5.687 -8.224 4.017 1.00 0.00 C ATOM 216 CG MET A 17 -5.997 -8.268 2.529 1.00 0.00 C ATOM 217 SD MET A 17 -6.466 -9.916 1.966 1.00 0.00 S ATOM 218 CE MET A 17 -5.062 -10.334 0.936 1.00 0.00 C ATOM 0 H MET A 17 -6.489 -10.362 5.028 1.00 0.00 H new ATOM 0 HA MET A 17 -4.069 -9.592 3.662 1.00 0.00 H new ATOM 0 HB2 MET A 17 -6.620 -8.294 4.576 1.00 0.00 H new ATOM 0 HB3 MET A 17 -5.242 -7.259 4.259 1.00 0.00 H new ATOM 0 HG2 MET A 17 -6.805 -7.570 2.309 1.00 0.00 H new ATOM 0 HG3 MET A 17 -5.124 -7.932 1.970 1.00 0.00 H new ATOM 0 HE1 MET A 17 -5.414 -10.704 -0.027 1.00 0.00 H new ATOM 0 HE2 MET A 17 -4.448 -9.447 0.781 1.00 0.00 H new ATOM 0 HE3 MET A 17 -4.468 -11.105 1.426 1.00 0.00 H new ATOM 228 N SER A 18 -4.586 -8.573 6.776 1.00 0.00 N ATOM 229 CA SER A 18 -3.910 -8.100 7.978 1.00 0.00 C ATOM 230 C SER A 18 -2.564 -8.796 8.154 1.00 0.00 C ATOM 231 O SER A 18 -1.517 -8.149 8.193 1.00 0.00 O ATOM 232 CB SER A 18 -4.786 -8.340 9.209 1.00 0.00 C ATOM 233 OG SER A 18 -5.826 -7.382 9.290 1.00 0.00 O ATOM 0 H SER A 18 -5.598 -8.663 6.869 1.00 0.00 H new ATOM 0 HA SER A 18 -3.734 -7.030 7.869 1.00 0.00 H new ATOM 0 HB2 SER A 18 -5.213 -9.342 9.165 1.00 0.00 H new ATOM 0 HB3 SER A 18 -4.174 -8.293 10.110 1.00 0.00 H new ATOM 0 HG SER A 18 -6.372 -7.559 10.084 1.00 0.00 H new ATOM 239 N VAL A 19 -2.599 -10.121 8.258 1.00 0.00 N ATOM 240 CA VAL A 19 -1.383 -10.907 8.429 1.00 0.00 C ATOM 241 C VAL A 19 -0.288 -10.439 7.476 1.00 0.00 C ATOM 242 O VAL A 19 0.861 -10.249 7.878 1.00 0.00 O ATOM 243 CB VAL A 19 -1.646 -12.406 8.194 1.00 0.00 C ATOM 244 CG1 VAL A 19 -2.621 -12.603 7.043 1.00 0.00 C ATOM 245 CG2 VAL A 19 -0.340 -13.141 7.929 1.00 0.00 C ATOM 0 H VAL A 19 -3.457 -10.672 8.227 1.00 0.00 H new ATOM 0 HA VAL A 19 -1.053 -10.760 9.458 1.00 0.00 H new ATOM 0 HB VAL A 19 -2.095 -12.824 9.095 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -2.795 -13.668 6.892 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -3.565 -12.111 7.278 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -2.203 -12.171 6.134 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -0.545 -14.199 7.765 1.00 0.00 H new ATOM 0 HG22 VAL A 19 0.140 -12.723 7.044 1.00 0.00 H new ATOM 0 HG23 VAL A 19 0.322 -13.028 8.788 1.00 0.00 H new ATOM 255 N LEU A 20 -0.651 -10.254 6.212 1.00 0.00 N ATOM 256 CA LEU A 20 0.300 -9.807 5.200 1.00 0.00 C ATOM 257 C LEU A 20 0.916 -8.466 5.587 1.00 0.00 C ATOM 258 O LEU A 20 2.097 -8.218 5.340 1.00 0.00 O ATOM 259 CB LEU A 20 -0.389 -9.691 3.840 1.00 0.00 C ATOM 260 CG LEU A 20 -0.986 -10.981 3.277 1.00 0.00 C ATOM 261 CD1 LEU A 20 -1.687 -10.713 1.955 1.00 0.00 C ATOM 262 CD2 LEU A 20 0.095 -12.038 3.106 1.00 0.00 C ATOM 0 H LEU A 20 -1.597 -10.407 5.863 1.00 0.00 H new ATOM 0 HA LEU A 20 1.097 -10.547 5.134 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -1.185 -8.951 3.921 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.334 -9.305 3.121 1.00 0.00 H new ATOM 0 HG LEU A 20 -1.724 -11.357 3.985 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -2.105 -11.643 1.570 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -2.489 -9.990 2.108 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -0.970 -10.313 1.238 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -0.348 -12.949 2.704 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.857 -11.671 2.418 1.00 0.00 H new ATOM 0 HD23 LEU A 20 0.551 -12.252 4.073 1.00 0.00 H new ATOM 274 N LYS A 21 0.110 -7.604 6.197 1.00 0.00 N ATOM 275 CA LYS A 21 0.575 -6.289 6.622 1.00 0.00 C ATOM 276 C LYS A 21 1.587 -6.411 7.758 1.00 0.00 C ATOM 277 O LYS A 21 2.425 -5.531 7.951 1.00 0.00 O ATOM 278 CB LYS A 21 -0.607 -5.427 7.069 1.00 0.00 C ATOM 279 CG LYS A 21 -1.351 -4.771 5.918 1.00 0.00 C ATOM 280 CD LYS A 21 -2.493 -5.643 5.423 1.00 0.00 C ATOM 281 CE LYS A 21 -3.080 -5.109 4.126 1.00 0.00 C ATOM 282 NZ LYS A 21 -3.965 -3.934 4.360 1.00 0.00 N ATOM 0 H LYS A 21 -0.870 -7.793 6.408 1.00 0.00 H new ATOM 0 HA LYS A 21 1.064 -5.812 5.772 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -1.303 -6.046 7.635 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -0.246 -4.653 7.746 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -1.742 -3.806 6.239 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -0.658 -4.578 5.099 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -2.135 -6.661 5.270 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -3.272 -5.691 6.184 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -2.272 -4.826 3.451 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -3.647 -5.898 3.632 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -4.345 -3.599 3.452 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -4.750 -4.210 4.984 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -3.418 -3.171 4.808 1.00 0.00 H new ATOM 296 N ALA A 22 1.502 -7.507 8.504 1.00 0.00 N ATOM 297 CA ALA A 22 2.413 -7.745 9.618 1.00 0.00 C ATOM 298 C ALA A 22 3.807 -8.106 9.119 1.00 0.00 C ATOM 299 O ALA A 22 4.810 -7.764 9.746 1.00 0.00 O ATOM 300 CB ALA A 22 1.870 -8.845 10.517 1.00 0.00 C ATOM 0 H ALA A 22 0.812 -8.244 8.358 1.00 0.00 H new ATOM 0 HA ALA A 22 2.490 -6.824 10.196 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.560 -9.012 11.344 1.00 0.00 H new ATOM 0 HB2 ALA A 22 0.898 -8.547 10.910 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.763 -9.765 9.942 1.00 0.00 H new ATOM 306 N TYR A 23 3.865 -8.800 7.988 1.00 0.00 N ATOM 307 CA TYR A 23 5.137 -9.211 7.407 1.00 0.00 C ATOM 308 C TYR A 23 5.872 -8.017 6.806 1.00 0.00 C ATOM 309 O TYR A 23 7.093 -7.903 6.921 1.00 0.00 O ATOM 310 CB TYR A 23 4.911 -10.278 6.334 1.00 0.00 C ATOM 311 CG TYR A 23 4.570 -11.639 6.896 1.00 0.00 C ATOM 312 CD1 TYR A 23 5.421 -12.276 7.791 1.00 0.00 C ATOM 313 CD2 TYR A 23 3.397 -12.289 6.532 1.00 0.00 C ATOM 314 CE1 TYR A 23 5.114 -13.521 8.306 1.00 0.00 C ATOM 315 CE2 TYR A 23 3.081 -13.532 7.044 1.00 0.00 C ATOM 316 CZ TYR A 23 3.942 -14.144 7.931 1.00 0.00 C ATOM 317 OH TYR A 23 3.631 -15.384 8.442 1.00 0.00 O ATOM 0 H TYR A 23 3.045 -9.090 7.455 1.00 0.00 H new ATOM 0 HA TYR A 23 5.752 -9.631 8.203 1.00 0.00 H new ATOM 0 HB2 TYR A 23 4.105 -9.954 5.675 1.00 0.00 H new ATOM 0 HB3 TYR A 23 5.809 -10.362 5.722 1.00 0.00 H new ATOM 0 HD1 TYR A 23 6.338 -11.790 8.089 1.00 0.00 H new ATOM 0 HD2 TYR A 23 2.721 -11.814 5.837 1.00 0.00 H new ATOM 0 HE1 TYR A 23 5.788 -14.004 8.998 1.00 0.00 H new ATOM 0 HE2 TYR A 23 2.164 -14.022 6.751 1.00 0.00 H new ATOM 0 HH TYR A 23 2.771 -15.682 8.078 1.00 0.00 H new ATOM 327 N TYR A 24 5.120 -7.130 6.164 1.00 0.00 N ATOM 328 CA TYR A 24 5.699 -5.945 5.543 1.00 0.00 C ATOM 329 C TYR A 24 6.155 -4.943 6.600 1.00 0.00 C ATOM 330 O TYR A 24 7.304 -4.504 6.600 1.00 0.00 O ATOM 331 CB TYR A 24 4.684 -5.288 4.605 1.00 0.00 C ATOM 332 CG TYR A 24 5.284 -4.223 3.714 1.00 0.00 C ATOM 333 CD1 TYR A 24 5.880 -3.091 4.256 1.00 0.00 C ATOM 334 CD2 TYR A 24 5.254 -4.349 2.331 1.00 0.00 C ATOM 335 CE1 TYR A 24 6.428 -2.115 3.446 1.00 0.00 C ATOM 336 CE2 TYR A 24 5.801 -3.380 1.513 1.00 0.00 C ATOM 337 CZ TYR A 24 6.387 -2.265 2.076 1.00 0.00 C ATOM 338 OH TYR A 24 6.932 -1.296 1.264 1.00 0.00 O ATOM 0 H TYR A 24 4.108 -7.209 6.060 1.00 0.00 H new ATOM 0 HA TYR A 24 6.569 -6.257 4.965 1.00 0.00 H new ATOM 0 HB2 TYR A 24 4.227 -6.057 3.981 1.00 0.00 H new ATOM 0 HB3 TYR A 24 3.886 -4.845 5.200 1.00 0.00 H new ATOM 0 HD1 TYR A 24 5.916 -2.972 5.329 1.00 0.00 H new ATOM 0 HD2 TYR A 24 4.795 -5.220 1.888 1.00 0.00 H new ATOM 0 HE1 TYR A 24 6.886 -1.240 3.883 1.00 0.00 H new ATOM 0 HE2 TYR A 24 5.770 -3.494 0.440 1.00 0.00 H new ATOM 0 HH TYR A 24 6.821 -1.555 0.325 1.00 0.00 H new ATOM 348 N ALA A 25 5.244 -4.586 7.499 1.00 0.00 N ATOM 349 CA ALA A 25 5.551 -3.639 8.564 1.00 0.00 C ATOM 350 C ALA A 25 6.920 -3.924 9.174 1.00 0.00 C ATOM 351 O ALA A 25 7.639 -3.005 9.563 1.00 0.00 O ATOM 352 CB ALA A 25 4.473 -3.683 9.637 1.00 0.00 C ATOM 0 H ALA A 25 4.287 -4.938 7.511 1.00 0.00 H new ATOM 0 HA ALA A 25 5.576 -2.639 8.131 1.00 0.00 H new ATOM 0 HB1 ALA A 25 4.715 -2.971 10.426 1.00 0.00 H new ATOM 0 HB2 ALA A 25 3.510 -3.423 9.197 1.00 0.00 H new ATOM 0 HB3 ALA A 25 4.420 -4.687 10.058 1.00 0.00 H new ATOM 358 N MET A 26 7.271 -5.203 9.255 1.00 0.00 N ATOM 359 CA MET A 26 8.554 -5.609 9.817 1.00 0.00 C ATOM 360 C MET A 26 9.652 -5.562 8.759 1.00 0.00 C ATOM 361 O MET A 26 10.796 -5.218 9.052 1.00 0.00 O ATOM 362 CB MET A 26 8.456 -7.018 10.404 1.00 0.00 C ATOM 363 CG MET A 26 7.383 -7.157 11.473 1.00 0.00 C ATOM 364 SD MET A 26 7.362 -8.796 12.226 1.00 0.00 S ATOM 365 CE MET A 26 6.993 -9.818 10.802 1.00 0.00 C ATOM 0 H MET A 26 6.685 -5.976 8.939 1.00 0.00 H new ATOM 0 HA MET A 26 8.810 -4.909 10.612 1.00 0.00 H new ATOM 0 HB2 MET A 26 8.250 -7.724 9.600 1.00 0.00 H new ATOM 0 HB3 MET A 26 9.421 -7.293 10.831 1.00 0.00 H new ATOM 0 HG2 MET A 26 7.548 -6.408 12.247 1.00 0.00 H new ATOM 0 HG3 MET A 26 6.408 -6.951 11.032 1.00 0.00 H new ATOM 0 HE1 MET A 26 6.091 -10.398 10.995 1.00 0.00 H new ATOM 0 HE2 MET A 26 6.837 -9.184 9.929 1.00 0.00 H new ATOM 0 HE3 MET A 26 7.826 -10.495 10.614 1.00 0.00 H new ATOM 375 N ASN A 27 9.295 -5.911 7.527 1.00 0.00 N ATOM 376 CA ASN A 27 10.250 -5.909 6.425 1.00 0.00 C ATOM 377 C ASN A 27 9.591 -5.431 5.135 1.00 0.00 C ATOM 378 O ASN A 27 8.755 -6.126 4.558 1.00 0.00 O ATOM 379 CB ASN A 27 10.832 -7.310 6.225 1.00 0.00 C ATOM 380 CG ASN A 27 11.928 -7.336 5.177 1.00 0.00 C ATOM 381 OD1 ASN A 27 12.258 -6.311 4.582 1.00 0.00 O ATOM 382 ND2 ASN A 27 12.497 -8.514 4.947 1.00 0.00 N ATOM 0 H ASN A 27 8.352 -6.199 7.267 1.00 0.00 H new ATOM 0 HA ASN A 27 11.056 -5.220 6.677 1.00 0.00 H new ATOM 0 HB2 ASN A 27 11.230 -7.674 7.172 1.00 0.00 H new ATOM 0 HB3 ASN A 27 10.035 -7.993 5.931 1.00 0.00 H new ATOM 0 HD21 ASN A 27 13.240 -8.595 4.253 1.00 0.00 H new ATOM 0 HD22 ASN A 27 12.191 -9.338 5.465 1.00 0.00 H new ATOM 389 N MET A 28 9.975 -4.239 4.687 1.00 0.00 N ATOM 390 CA MET A 28 9.423 -3.669 3.464 1.00 0.00 C ATOM 391 C MET A 28 9.462 -4.683 2.325 1.00 0.00 C ATOM 392 O MET A 28 8.421 -5.106 1.824 1.00 0.00 O ATOM 393 CB MET A 28 10.197 -2.410 3.069 1.00 0.00 C ATOM 394 CG MET A 28 10.228 -1.349 4.156 1.00 0.00 C ATOM 395 SD MET A 28 11.683 -1.480 5.213 1.00 0.00 S ATOM 396 CE MET A 28 10.927 -1.917 6.777 1.00 0.00 C ATOM 0 H MET A 28 10.666 -3.650 5.153 1.00 0.00 H new ATOM 0 HA MET A 28 8.383 -3.403 3.654 1.00 0.00 H new ATOM 0 HB2 MET A 28 11.220 -2.687 2.814 1.00 0.00 H new ATOM 0 HB3 MET A 28 9.749 -1.985 2.171 1.00 0.00 H new ATOM 0 HG2 MET A 28 10.206 -0.361 3.695 1.00 0.00 H new ATOM 0 HG3 MET A 28 9.330 -1.435 4.768 1.00 0.00 H new ATOM 0 HE1 MET A 28 11.547 -2.654 7.287 1.00 0.00 H new ATOM 0 HE2 MET A 28 10.836 -1.026 7.399 1.00 0.00 H new ATOM 0 HE3 MET A 28 9.937 -2.337 6.598 1.00 0.00 H new ATOM 406 N GLU A 29 10.669 -5.067 1.922 1.00 0.00 N ATOM 407 CA GLU A 29 10.842 -6.031 0.842 1.00 0.00 C ATOM 408 C GLU A 29 11.493 -7.312 1.354 1.00 0.00 C ATOM 409 O GLU A 29 12.703 -7.380 1.572 1.00 0.00 O ATOM 410 CB GLU A 29 11.691 -5.428 -0.279 1.00 0.00 C ATOM 411 CG GLU A 29 11.020 -4.266 -0.993 1.00 0.00 C ATOM 412 CD GLU A 29 11.148 -2.961 -0.232 1.00 0.00 C ATOM 413 OE1 GLU A 29 12.276 -2.628 0.187 1.00 0.00 O ATOM 414 OE2 GLU A 29 10.121 -2.273 -0.056 1.00 0.00 O ATOM 0 H GLU A 29 11.541 -4.726 2.327 1.00 0.00 H new ATOM 0 HA GLU A 29 9.856 -6.277 0.449 1.00 0.00 H new ATOM 0 HB2 GLU A 29 12.639 -5.089 0.137 1.00 0.00 H new ATOM 0 HB3 GLU A 29 11.922 -6.206 -1.007 1.00 0.00 H new ATOM 0 HG2 GLU A 29 11.461 -4.150 -1.983 1.00 0.00 H new ATOM 0 HG3 GLU A 29 9.964 -4.495 -1.139 1.00 0.00 H new ATOM 421 N PRO A 30 10.672 -8.355 1.552 1.00 0.00 N ATOM 422 CA PRO A 30 11.145 -9.653 2.042 1.00 0.00 C ATOM 423 C PRO A 30 11.989 -10.389 1.008 1.00 0.00 C ATOM 424 O PRO A 30 12.279 -9.858 -0.063 1.00 0.00 O ATOM 425 CB PRO A 30 9.850 -10.420 2.319 1.00 0.00 C ATOM 426 CG PRO A 30 8.839 -9.797 1.419 1.00 0.00 C ATOM 427 CD PRO A 30 9.219 -8.345 1.313 1.00 0.00 C ATOM 0 HA PRO A 30 11.790 -9.550 2.914 1.00 0.00 H new ATOM 0 HB2 PRO A 30 9.967 -11.483 2.107 1.00 0.00 H new ATOM 0 HB3 PRO A 30 9.555 -10.334 3.365 1.00 0.00 H new ATOM 0 HG2 PRO A 30 8.842 -10.274 0.439 1.00 0.00 H new ATOM 0 HG3 PRO A 30 7.834 -9.909 1.825 1.00 0.00 H new ATOM 0 HD2 PRO A 30 8.976 -7.936 0.332 1.00 0.00 H new ATOM 0 HD3 PRO A 30 8.695 -7.737 2.050 1.00 0.00 H new ATOM 435 N ASN A 31 12.381 -11.616 1.336 1.00 0.00 N ATOM 436 CA ASN A 31 13.193 -12.426 0.434 1.00 0.00 C ATOM 437 C ASN A 31 12.471 -13.717 0.064 1.00 0.00 C ATOM 438 O ASN A 31 11.605 -14.190 0.800 1.00 0.00 O ATOM 439 CB ASN A 31 14.541 -12.750 1.082 1.00 0.00 C ATOM 440 CG ASN A 31 14.465 -12.773 2.596 1.00 0.00 C ATOM 441 OD1 ASN A 31 14.112 -13.925 3.153 1.00 0.00 O flip ATOM 442 ND2 ASN A 31 14.721 -11.766 3.257 1.00 0.00 N flip ATOM 0 H ASN A 31 12.150 -12.071 2.219 1.00 0.00 H new ATOM 0 HA ASN A 31 13.363 -11.852 -0.477 1.00 0.00 H new ATOM 0 HB2 ASN A 31 14.889 -13.719 0.724 1.00 0.00 H new ATOM 0 HB3 ASN A 31 15.278 -12.011 0.769 1.00 0.00 H new ATOM 0 HD21 ASN A 31 14.988 -10.901 2.786 1.00 0.00 H new ATOM 0 HD22 ASN A 31 14.666 -11.797 4.275 1.00 0.00 H new ATOM 449 N SER A 32 12.834 -14.284 -1.083 1.00 0.00 N ATOM 450 CA SER A 32 12.219 -15.519 -1.554 1.00 0.00 C ATOM 451 C SER A 32 11.842 -16.420 -0.381 1.00 0.00 C ATOM 452 O SER A 32 10.713 -16.902 -0.292 1.00 0.00 O ATOM 453 CB SER A 32 13.169 -16.260 -2.496 1.00 0.00 C ATOM 454 OG SER A 32 13.561 -15.434 -3.578 1.00 0.00 O ATOM 0 H SER A 32 13.551 -13.907 -1.703 1.00 0.00 H new ATOM 0 HA SER A 32 11.310 -15.259 -2.097 1.00 0.00 H new ATOM 0 HB2 SER A 32 14.051 -16.586 -1.945 1.00 0.00 H new ATOM 0 HB3 SER A 32 12.682 -17.157 -2.877 1.00 0.00 H new ATOM 0 HG SER A 32 14.169 -15.930 -4.165 1.00 0.00 H new ATOM 460 N ASP A 33 12.797 -16.642 0.516 1.00 0.00 N ATOM 461 CA ASP A 33 12.567 -17.484 1.684 1.00 0.00 C ATOM 462 C ASP A 33 11.342 -17.012 2.461 1.00 0.00 C ATOM 463 O ASP A 33 10.443 -17.799 2.758 1.00 0.00 O ATOM 464 CB ASP A 33 13.796 -17.478 2.594 1.00 0.00 C ATOM 465 CG ASP A 33 14.771 -18.589 2.257 1.00 0.00 C ATOM 466 OD1 ASP A 33 14.586 -19.714 2.764 1.00 0.00 O ATOM 467 OD2 ASP A 33 15.720 -18.333 1.486 1.00 0.00 O ATOM 0 H ASP A 33 13.737 -16.251 0.456 1.00 0.00 H new ATOM 0 HA ASP A 33 12.386 -18.501 1.337 1.00 0.00 H new ATOM 0 HB2 ASP A 33 14.302 -16.516 2.510 1.00 0.00 H new ATOM 0 HB3 ASP A 33 13.477 -17.581 3.631 1.00 0.00 H new ATOM 472 N GLU A 34 11.314 -15.724 2.788 1.00 0.00 N ATOM 473 CA GLU A 34 10.200 -15.149 3.532 1.00 0.00 C ATOM 474 C GLU A 34 8.926 -15.150 2.692 1.00 0.00 C ATOM 475 O GLU A 34 7.891 -15.667 3.114 1.00 0.00 O ATOM 476 CB GLU A 34 10.534 -13.722 3.971 1.00 0.00 C ATOM 477 CG GLU A 34 11.494 -13.655 5.147 1.00 0.00 C ATOM 478 CD GLU A 34 10.873 -14.151 6.437 1.00 0.00 C ATOM 479 OE1 GLU A 34 9.632 -14.083 6.562 1.00 0.00 O ATOM 480 OE2 GLU A 34 11.626 -14.608 7.322 1.00 0.00 O ATOM 0 H GLU A 34 12.050 -15.059 2.549 1.00 0.00 H new ATOM 0 HA GLU A 34 10.031 -15.763 4.416 1.00 0.00 H new ATOM 0 HB2 GLU A 34 10.967 -13.184 3.128 1.00 0.00 H new ATOM 0 HB3 GLU A 34 9.611 -13.207 4.237 1.00 0.00 H new ATOM 0 HG2 GLU A 34 12.379 -14.250 4.922 1.00 0.00 H new ATOM 0 HG3 GLU A 34 11.827 -12.626 5.281 1.00 0.00 H new ATOM 487 N LEU A 35 9.010 -14.567 1.501 1.00 0.00 N ATOM 488 CA LEU A 35 7.865 -14.500 0.600 1.00 0.00 C ATOM 489 C LEU A 35 7.057 -15.793 0.648 1.00 0.00 C ATOM 490 O LEU A 35 5.841 -15.772 0.839 1.00 0.00 O ATOM 491 CB LEU A 35 8.332 -14.229 -0.831 1.00 0.00 C ATOM 492 CG LEU A 35 8.453 -12.757 -1.230 1.00 0.00 C ATOM 493 CD1 LEU A 35 9.012 -12.631 -2.639 1.00 0.00 C ATOM 494 CD2 LEU A 35 7.103 -12.064 -1.126 1.00 0.00 C ATOM 0 H LEU A 35 9.859 -14.134 1.137 1.00 0.00 H new ATOM 0 HA LEU A 35 7.224 -13.681 0.927 1.00 0.00 H new ATOM 0 HB2 LEU A 35 9.303 -14.704 -0.971 1.00 0.00 H new ATOM 0 HB3 LEU A 35 7.638 -14.715 -1.517 1.00 0.00 H new ATOM 0 HG LEU A 35 9.143 -12.269 -0.542 1.00 0.00 H new ATOM 0 HD11 LEU A 35 9.091 -11.577 -2.906 1.00 0.00 H new ATOM 0 HD12 LEU A 35 9.999 -13.091 -2.681 1.00 0.00 H new ATOM 0 HD13 LEU A 35 8.347 -13.134 -3.341 1.00 0.00 H new ATOM 0 HD21 LEU A 35 7.208 -11.018 -1.413 1.00 0.00 H new ATOM 0 HD22 LEU A 35 6.391 -12.553 -1.790 1.00 0.00 H new ATOM 0 HD23 LEU A 35 6.742 -12.124 -0.099 1.00 0.00 H new ATOM 506 N LEU A 36 7.742 -16.918 0.475 1.00 0.00 N ATOM 507 CA LEU A 36 7.090 -18.222 0.500 1.00 0.00 C ATOM 508 C LEU A 36 6.253 -18.389 1.765 1.00 0.00 C ATOM 509 O LEU A 36 5.027 -18.478 1.704 1.00 0.00 O ATOM 510 CB LEU A 36 8.133 -19.338 0.414 1.00 0.00 C ATOM 511 CG LEU A 36 7.587 -20.766 0.383 1.00 0.00 C ATOM 512 CD1 LEU A 36 6.478 -20.891 -0.651 1.00 0.00 C ATOM 513 CD2 LEU A 36 8.704 -21.758 0.092 1.00 0.00 C ATOM 0 H LEU A 36 8.749 -16.953 0.316 1.00 0.00 H new ATOM 0 HA LEU A 36 6.427 -18.285 -0.363 1.00 0.00 H new ATOM 0 HB2 LEU A 36 8.732 -19.180 -0.483 1.00 0.00 H new ATOM 0 HB3 LEU A 36 8.806 -19.246 1.267 1.00 0.00 H new ATOM 0 HG LEU A 36 7.170 -20.996 1.363 1.00 0.00 H new ATOM 0 HD11 LEU A 36 6.102 -21.914 -0.659 1.00 0.00 H new ATOM 0 HD12 LEU A 36 5.667 -20.208 -0.399 1.00 0.00 H new ATOM 0 HD13 LEU A 36 6.870 -20.641 -1.637 1.00 0.00 H new ATOM 0 HD21 LEU A 36 8.297 -22.769 0.074 1.00 0.00 H new ATOM 0 HD22 LEU A 36 9.151 -21.529 -0.875 1.00 0.00 H new ATOM 0 HD23 LEU A 36 9.465 -21.687 0.869 1.00 0.00 H new ATOM 525 N LYS A 37 6.924 -18.428 2.911 1.00 0.00 N ATOM 526 CA LYS A 37 6.244 -18.579 4.191 1.00 0.00 C ATOM 527 C LYS A 37 5.016 -17.677 4.266 1.00 0.00 C ATOM 528 O LYS A 37 3.909 -18.143 4.536 1.00 0.00 O ATOM 529 CB LYS A 37 7.200 -18.253 5.341 1.00 0.00 C ATOM 530 CG LYS A 37 7.887 -19.474 5.927 1.00 0.00 C ATOM 531 CD LYS A 37 7.142 -20.004 7.141 1.00 0.00 C ATOM 532 CE LYS A 37 6.099 -21.038 6.747 1.00 0.00 C ATOM 533 NZ LYS A 37 6.722 -22.324 6.327 1.00 0.00 N ATOM 0 H LYS A 37 7.939 -18.357 2.979 1.00 0.00 H new ATOM 0 HA LYS A 37 5.917 -19.615 4.280 1.00 0.00 H new ATOM 0 HB2 LYS A 37 7.959 -17.556 4.985 1.00 0.00 H new ATOM 0 HB3 LYS A 37 6.646 -17.745 6.130 1.00 0.00 H new ATOM 0 HG2 LYS A 37 7.952 -20.255 5.169 1.00 0.00 H new ATOM 0 HG3 LYS A 37 8.908 -19.218 6.209 1.00 0.00 H new ATOM 0 HD2 LYS A 37 7.851 -20.449 7.839 1.00 0.00 H new ATOM 0 HD3 LYS A 37 6.658 -19.178 7.662 1.00 0.00 H new ATOM 0 HE2 LYS A 37 5.429 -21.217 7.588 1.00 0.00 H new ATOM 0 HE3 LYS A 37 5.490 -20.647 5.932 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 6.003 -23.075 6.328 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 7.115 -22.223 5.370 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 7.484 -22.573 6.990 1.00 0.00 H new ATOM 547 N ILE A 38 5.220 -16.387 4.022 1.00 0.00 N ATOM 548 CA ILE A 38 4.128 -15.422 4.059 1.00 0.00 C ATOM 549 C ILE A 38 2.873 -15.986 3.402 1.00 0.00 C ATOM 550 O ILE A 38 1.793 -15.975 3.991 1.00 0.00 O ATOM 551 CB ILE A 38 4.515 -14.107 3.356 1.00 0.00 C ATOM 552 CG1 ILE A 38 5.737 -13.482 4.033 1.00 0.00 C ATOM 553 CG2 ILE A 38 3.343 -13.137 3.365 1.00 0.00 C ATOM 554 CD1 ILE A 38 6.455 -12.470 3.168 1.00 0.00 C ATOM 0 H ILE A 38 6.130 -15.986 3.797 1.00 0.00 H new ATOM 0 HA ILE A 38 3.924 -15.217 5.110 1.00 0.00 H new ATOM 0 HB ILE A 38 4.771 -14.327 2.320 1.00 0.00 H new ATOM 0 HG12 ILE A 38 5.422 -12.999 4.958 1.00 0.00 H new ATOM 0 HG13 ILE A 38 6.435 -14.273 4.308 1.00 0.00 H new ATOM 0 HG21 ILE A 38 3.632 -12.213 2.865 1.00 0.00 H new ATOM 0 HG22 ILE A 38 2.497 -13.583 2.842 1.00 0.00 H new ATOM 0 HG23 ILE A 38 3.059 -12.919 4.395 1.00 0.00 H new ATOM 0 HD11 ILE A 38 7.310 -12.068 3.712 1.00 0.00 H new ATOM 0 HD12 ILE A 38 6.800 -12.953 2.254 1.00 0.00 H new ATOM 0 HD13 ILE A 38 5.773 -11.659 2.914 1.00 0.00 H new ATOM 566 N SER A 39 3.024 -16.481 2.177 1.00 0.00 N ATOM 567 CA SER A 39 1.902 -17.048 1.438 1.00 0.00 C ATOM 568 C SER A 39 1.501 -18.402 2.015 1.00 0.00 C ATOM 569 O SER A 39 0.372 -18.857 1.832 1.00 0.00 O ATOM 570 CB SER A 39 2.262 -17.198 -0.041 1.00 0.00 C ATOM 571 OG SER A 39 3.202 -16.215 -0.439 1.00 0.00 O ATOM 0 H SER A 39 3.912 -16.501 1.676 1.00 0.00 H new ATOM 0 HA SER A 39 1.056 -16.367 1.531 1.00 0.00 H new ATOM 0 HB2 SER A 39 2.673 -18.192 -0.220 1.00 0.00 H new ATOM 0 HB3 SER A 39 1.361 -17.111 -0.648 1.00 0.00 H new ATOM 0 HG SER A 39 4.110 -16.563 -0.318 1.00 0.00 H new ATOM 577 N ILE A 40 2.435 -19.041 2.712 1.00 0.00 N ATOM 578 CA ILE A 40 2.179 -20.342 3.317 1.00 0.00 C ATOM 579 C ILE A 40 1.273 -20.213 4.537 1.00 0.00 C ATOM 580 O ILE A 40 0.220 -20.846 4.611 1.00 0.00 O ATOM 581 CB ILE A 40 3.489 -21.036 3.735 1.00 0.00 C ATOM 582 CG1 ILE A 40 4.250 -21.523 2.501 1.00 0.00 C ATOM 583 CG2 ILE A 40 3.197 -22.196 4.676 1.00 0.00 C ATOM 584 CD1 ILE A 40 5.610 -22.105 2.820 1.00 0.00 C ATOM 0 H ILE A 40 3.375 -18.679 2.871 1.00 0.00 H new ATOM 0 HA ILE A 40 1.681 -20.949 2.561 1.00 0.00 H new ATOM 0 HB ILE A 40 4.113 -20.314 4.262 1.00 0.00 H new ATOM 0 HG12 ILE A 40 3.652 -22.277 1.990 1.00 0.00 H new ATOM 0 HG13 ILE A 40 4.373 -20.691 1.808 1.00 0.00 H new ATOM 0 HG21 ILE A 40 4.133 -22.676 4.963 1.00 0.00 H new ATOM 0 HG22 ILE A 40 2.693 -21.823 5.567 1.00 0.00 H new ATOM 0 HG23 ILE A 40 2.556 -22.920 4.173 1.00 0.00 H new ATOM 0 HD11 ILE A 40 6.092 -22.430 1.898 1.00 0.00 H new ATOM 0 HD12 ILE A 40 6.226 -21.347 3.304 1.00 0.00 H new ATOM 0 HD13 ILE A 40 5.493 -22.958 3.488 1.00 0.00 H new ATOM 596 N ALA A 41 1.690 -19.388 5.492 1.00 0.00 N ATOM 597 CA ALA A 41 0.915 -19.172 6.707 1.00 0.00 C ATOM 598 C ALA A 41 -0.558 -18.941 6.385 1.00 0.00 C ATOM 599 O ALA A 41 -1.441 -19.460 7.067 1.00 0.00 O ATOM 600 CB ALA A 41 1.477 -17.994 7.490 1.00 0.00 C ATOM 0 H ALA A 41 2.561 -18.858 5.447 1.00 0.00 H new ATOM 0 HA ALA A 41 0.990 -20.070 7.320 1.00 0.00 H new ATOM 0 HB1 ALA A 41 0.888 -17.844 8.395 1.00 0.00 H new ATOM 0 HB2 ALA A 41 2.513 -18.198 7.761 1.00 0.00 H new ATOM 0 HB3 ALA A 41 1.433 -17.095 6.876 1.00 0.00 H new ATOM 606 N VAL A 42 -0.815 -18.158 5.343 1.00 0.00 N ATOM 607 CA VAL A 42 -2.181 -17.858 4.930 1.00 0.00 C ATOM 608 C VAL A 42 -2.726 -18.941 4.006 1.00 0.00 C ATOM 609 O VAL A 42 -3.919 -19.241 4.019 1.00 0.00 O ATOM 610 CB VAL A 42 -2.265 -16.497 4.214 1.00 0.00 C ATOM 611 CG1 VAL A 42 -2.074 -15.359 5.206 1.00 0.00 C ATOM 612 CG2 VAL A 42 -1.237 -16.419 3.096 1.00 0.00 C ATOM 0 H VAL A 42 -0.095 -17.719 4.769 1.00 0.00 H new ATOM 0 HA VAL A 42 -2.785 -17.821 5.837 1.00 0.00 H new ATOM 0 HB VAL A 42 -3.257 -16.399 3.772 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.136 -14.405 4.682 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -2.852 -15.406 5.968 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -1.096 -15.449 5.680 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -1.311 -15.451 2.601 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -0.237 -16.539 3.512 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -1.426 -17.212 2.372 1.00 0.00 H new ATOM 622 N GLY A 43 -1.842 -19.525 3.202 1.00 0.00 N ATOM 623 CA GLY A 43 -2.253 -20.569 2.281 1.00 0.00 C ATOM 624 C GLY A 43 -2.245 -20.105 0.838 1.00 0.00 C ATOM 625 O GLY A 43 -2.302 -20.920 -0.084 1.00 0.00 O ATOM 0 H GLY A 43 -0.849 -19.294 3.172 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -1.588 -21.426 2.388 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -3.255 -20.908 2.545 1.00 0.00 H new ATOM 629 N LEU A 44 -2.175 -18.793 0.640 1.00 0.00 N ATOM 630 CA LEU A 44 -2.161 -18.222 -0.702 1.00 0.00 C ATOM 631 C LEU A 44 -0.895 -18.624 -1.452 1.00 0.00 C ATOM 632 O LEU A 44 0.145 -18.905 -0.857 1.00 0.00 O ATOM 633 CB LEU A 44 -2.262 -16.697 -0.630 1.00 0.00 C ATOM 634 CG LEU A 44 -3.604 -16.135 -0.158 1.00 0.00 C ATOM 635 CD1 LEU A 44 -3.406 -14.804 0.549 1.00 0.00 C ATOM 636 CD2 LEU A 44 -4.560 -15.981 -1.332 1.00 0.00 C ATOM 0 H LEU A 44 -2.127 -18.105 1.392 1.00 0.00 H new ATOM 0 HA LEU A 44 -3.022 -18.612 -1.245 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -1.483 -16.332 0.039 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -2.049 -16.292 -1.619 1.00 0.00 H new ATOM 0 HG LEU A 44 -4.042 -16.838 0.551 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -4.371 -14.419 0.878 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -2.758 -14.944 1.414 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -2.947 -14.092 -0.137 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -5.510 -15.580 -0.978 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -4.129 -15.299 -2.065 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -4.727 -16.953 -1.795 1.00 0.00 H new ATOM 648 N PRO A 45 -0.983 -18.650 -2.790 1.00 0.00 N ATOM 649 CA PRO A 45 0.147 -19.014 -3.651 1.00 0.00 C ATOM 650 C PRO A 45 1.243 -17.954 -3.646 1.00 0.00 C ATOM 651 O PRO A 45 0.968 -16.763 -3.791 1.00 0.00 O ATOM 652 CB PRO A 45 -0.486 -19.122 -5.040 1.00 0.00 C ATOM 653 CG PRO A 45 -1.686 -18.241 -4.980 1.00 0.00 C ATOM 654 CD PRO A 45 -2.192 -18.327 -3.566 1.00 0.00 C ATOM 0 HA PRO A 45 0.635 -19.930 -3.318 1.00 0.00 H new ATOM 0 HB2 PRO A 45 0.206 -18.796 -5.817 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -0.762 -20.151 -5.270 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -1.430 -17.214 -5.241 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -2.447 -18.569 -5.688 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -2.639 -17.387 -3.241 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -2.956 -19.097 -3.459 1.00 0.00 H new ATOM 662 N GLN A 46 2.486 -18.396 -3.478 1.00 0.00 N ATOM 663 CA GLN A 46 3.623 -17.484 -3.454 1.00 0.00 C ATOM 664 C GLN A 46 3.562 -16.506 -4.622 1.00 0.00 C ATOM 665 O GLN A 46 3.844 -15.318 -4.465 1.00 0.00 O ATOM 666 CB GLN A 46 4.935 -18.270 -3.501 1.00 0.00 C ATOM 667 CG GLN A 46 6.134 -17.482 -2.998 1.00 0.00 C ATOM 668 CD GLN A 46 7.425 -18.274 -3.072 1.00 0.00 C ATOM 669 OE1 GLN A 46 7.481 -19.335 -3.695 1.00 0.00 O ATOM 670 NE2 GLN A 46 8.471 -17.762 -2.435 1.00 0.00 N ATOM 0 H GLN A 46 2.730 -19.379 -3.357 1.00 0.00 H new ATOM 0 HA GLN A 46 3.580 -16.915 -2.525 1.00 0.00 H new ATOM 0 HB2 GLN A 46 4.828 -19.175 -2.903 1.00 0.00 H new ATOM 0 HB3 GLN A 46 5.123 -18.586 -4.527 1.00 0.00 H new ATOM 0 HG2 GLN A 46 6.237 -16.570 -3.586 1.00 0.00 H new ATOM 0 HG3 GLN A 46 5.957 -17.178 -1.966 1.00 0.00 H new ATOM 0 HE21 GLN A 46 8.380 -16.880 -1.931 1.00 0.00 H new ATOM 0 HE22 GLN A 46 9.366 -18.251 -2.449 1.00 0.00 H new ATOM 679 N GLU A 47 3.191 -17.013 -5.794 1.00 0.00 N ATOM 680 CA GLU A 47 3.094 -16.183 -6.989 1.00 0.00 C ATOM 681 C GLU A 47 2.228 -14.954 -6.728 1.00 0.00 C ATOM 682 O GLU A 47 2.525 -13.859 -7.206 1.00 0.00 O ATOM 683 CB GLU A 47 2.515 -16.991 -8.153 1.00 0.00 C ATOM 684 CG GLU A 47 3.409 -18.133 -8.604 1.00 0.00 C ATOM 685 CD GLU A 47 2.697 -19.101 -9.530 1.00 0.00 C ATOM 686 OE1 GLU A 47 1.530 -19.442 -9.247 1.00 0.00 O ATOM 687 OE2 GLU A 47 3.308 -19.516 -10.537 1.00 0.00 O ATOM 0 H GLU A 47 2.953 -17.994 -5.941 1.00 0.00 H new ATOM 0 HA GLU A 47 4.098 -15.850 -7.252 1.00 0.00 H new ATOM 0 HB2 GLU A 47 1.546 -17.394 -7.858 1.00 0.00 H new ATOM 0 HB3 GLU A 47 2.340 -16.323 -8.996 1.00 0.00 H new ATOM 0 HG2 GLU A 47 4.283 -17.726 -9.112 1.00 0.00 H new ATOM 0 HG3 GLU A 47 3.772 -18.673 -7.729 1.00 0.00 H new ATOM 694 N PHE A 48 1.155 -15.144 -5.968 1.00 0.00 N ATOM 695 CA PHE A 48 0.244 -14.052 -5.645 1.00 0.00 C ATOM 696 C PHE A 48 0.889 -13.078 -4.664 1.00 0.00 C ATOM 697 O PHE A 48 1.064 -11.898 -4.968 1.00 0.00 O ATOM 698 CB PHE A 48 -1.056 -14.602 -5.054 1.00 0.00 C ATOM 699 CG PHE A 48 -2.030 -13.533 -4.648 1.00 0.00 C ATOM 700 CD1 PHE A 48 -2.499 -12.617 -5.575 1.00 0.00 C ATOM 701 CD2 PHE A 48 -2.476 -13.445 -3.339 1.00 0.00 C ATOM 702 CE1 PHE A 48 -3.394 -11.631 -5.203 1.00 0.00 C ATOM 703 CE2 PHE A 48 -3.371 -12.462 -2.962 1.00 0.00 C ATOM 704 CZ PHE A 48 -3.832 -11.555 -3.896 1.00 0.00 C ATOM 0 H PHE A 48 0.895 -16.044 -5.564 1.00 0.00 H new ATOM 0 HA PHE A 48 0.018 -13.516 -6.567 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -1.531 -15.255 -5.786 1.00 0.00 H new ATOM 0 HB3 PHE A 48 -0.819 -15.216 -4.185 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -2.162 -12.674 -6.599 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -2.120 -14.153 -2.605 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -3.750 -10.921 -5.934 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -3.710 -12.403 -1.938 1.00 0.00 H new ATOM 0 HZ PHE A 48 -4.534 -10.788 -3.604 1.00 0.00 H new ATOM 714 N VAL A 49 1.241 -13.580 -3.485 1.00 0.00 N ATOM 715 CA VAL A 49 1.867 -12.755 -2.459 1.00 0.00 C ATOM 716 C VAL A 49 2.949 -11.863 -3.056 1.00 0.00 C ATOM 717 O VAL A 49 3.012 -10.667 -2.769 1.00 0.00 O ATOM 718 CB VAL A 49 2.488 -13.620 -1.345 1.00 0.00 C ATOM 719 CG1 VAL A 49 3.410 -12.784 -0.471 1.00 0.00 C ATOM 720 CG2 VAL A 49 1.397 -14.275 -0.510 1.00 0.00 C ATOM 0 H VAL A 49 1.103 -14.554 -3.217 1.00 0.00 H new ATOM 0 HA VAL A 49 1.082 -12.132 -2.031 1.00 0.00 H new ATOM 0 HB VAL A 49 3.082 -14.408 -1.808 1.00 0.00 H new ATOM 0 HG11 VAL A 49 3.839 -13.412 0.310 1.00 0.00 H new ATOM 0 HG12 VAL A 49 4.210 -12.366 -1.082 1.00 0.00 H new ATOM 0 HG13 VAL A 49 2.842 -11.974 -0.014 1.00 0.00 H new ATOM 0 HG21 VAL A 49 1.853 -14.882 0.272 1.00 0.00 H new ATOM 0 HG22 VAL A 49 0.775 -13.504 -0.055 1.00 0.00 H new ATOM 0 HG23 VAL A 49 0.781 -14.908 -1.148 1.00 0.00 H new ATOM 730 N LYS A 50 3.801 -12.451 -3.889 1.00 0.00 N ATOM 731 CA LYS A 50 4.881 -11.710 -4.530 1.00 0.00 C ATOM 732 C LYS A 50 4.370 -10.394 -5.106 1.00 0.00 C ATOM 733 O LYS A 50 4.834 -9.319 -4.728 1.00 0.00 O ATOM 734 CB LYS A 50 5.517 -12.552 -5.638 1.00 0.00 C ATOM 735 CG LYS A 50 6.562 -11.803 -6.447 1.00 0.00 C ATOM 736 CD LYS A 50 7.828 -11.568 -5.640 1.00 0.00 C ATOM 737 CE LYS A 50 8.819 -10.698 -6.398 1.00 0.00 C ATOM 738 NZ LYS A 50 9.501 -11.453 -7.486 1.00 0.00 N ATOM 0 H LYS A 50 3.764 -13.440 -4.136 1.00 0.00 H new ATOM 0 HA LYS A 50 5.634 -11.487 -3.774 1.00 0.00 H new ATOM 0 HB2 LYS A 50 5.977 -13.434 -5.193 1.00 0.00 H new ATOM 0 HB3 LYS A 50 4.734 -12.905 -6.309 1.00 0.00 H new ATOM 0 HG2 LYS A 50 6.803 -12.370 -7.346 1.00 0.00 H new ATOM 0 HG3 LYS A 50 6.154 -10.846 -6.773 1.00 0.00 H new ATOM 0 HD2 LYS A 50 7.574 -11.092 -4.693 1.00 0.00 H new ATOM 0 HD3 LYS A 50 8.291 -12.525 -5.401 1.00 0.00 H new ATOM 0 HE2 LYS A 50 8.298 -9.840 -6.823 1.00 0.00 H new ATOM 0 HE3 LYS A 50 9.564 -10.308 -5.705 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 10.168 -10.825 -7.979 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 10.019 -12.257 -7.078 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 8.793 -11.804 -8.162 1.00 0.00 H new ATOM 752 N GLU A 51 3.410 -10.486 -6.022 1.00 0.00 N ATOM 753 CA GLU A 51 2.837 -9.301 -6.649 1.00 0.00 C ATOM 754 C GLU A 51 2.251 -8.360 -5.601 1.00 0.00 C ATOM 755 O GLU A 51 2.504 -7.156 -5.623 1.00 0.00 O ATOM 756 CB GLU A 51 1.753 -9.702 -7.653 1.00 0.00 C ATOM 757 CG GLU A 51 2.296 -10.047 -9.029 1.00 0.00 C ATOM 758 CD GLU A 51 1.199 -10.231 -10.060 1.00 0.00 C ATOM 759 OE1 GLU A 51 0.676 -11.359 -10.174 1.00 0.00 O ATOM 760 OE2 GLU A 51 0.864 -9.247 -10.752 1.00 0.00 O ATOM 0 H GLU A 51 3.013 -11.368 -6.346 1.00 0.00 H new ATOM 0 HA GLU A 51 3.635 -8.778 -7.176 1.00 0.00 H new ATOM 0 HB2 GLU A 51 1.207 -10.560 -7.262 1.00 0.00 H new ATOM 0 HB3 GLU A 51 1.038 -8.885 -7.748 1.00 0.00 H new ATOM 0 HG2 GLU A 51 2.970 -9.256 -9.358 1.00 0.00 H new ATOM 0 HG3 GLU A 51 2.885 -10.962 -8.964 1.00 0.00 H new ATOM 767 N TRP A 52 1.469 -8.919 -4.685 1.00 0.00 N ATOM 768 CA TRP A 52 0.846 -8.130 -3.628 1.00 0.00 C ATOM 769 C TRP A 52 1.866 -7.213 -2.960 1.00 0.00 C ATOM 770 O TRP A 52 1.561 -6.067 -2.629 1.00 0.00 O ATOM 771 CB TRP A 52 0.209 -9.049 -2.585 1.00 0.00 C ATOM 772 CG TRP A 52 -0.487 -8.306 -1.484 1.00 0.00 C ATOM 773 CD1 TRP A 52 -1.756 -7.801 -1.512 1.00 0.00 C ATOM 774 CD2 TRP A 52 0.047 -7.985 -0.196 1.00 0.00 C ATOM 775 NE1 TRP A 52 -2.042 -7.184 -0.318 1.00 0.00 N ATOM 776 CE2 TRP A 52 -0.952 -7.284 0.507 1.00 0.00 C ATOM 777 CE3 TRP A 52 1.272 -8.222 0.433 1.00 0.00 C ATOM 778 CZ2 TRP A 52 -0.762 -6.819 1.805 1.00 0.00 C ATOM 779 CZ3 TRP A 52 1.460 -7.760 1.722 1.00 0.00 C ATOM 780 CH2 TRP A 52 0.447 -7.066 2.397 1.00 0.00 C ATOM 0 H TRP A 52 1.251 -9.915 -4.652 1.00 0.00 H new ATOM 0 HA TRP A 52 0.070 -7.512 -4.080 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -0.507 -9.706 -3.079 1.00 0.00 H new ATOM 0 HB3 TRP A 52 0.981 -9.686 -2.153 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -2.434 -7.876 -2.349 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -2.923 -6.726 -0.084 1.00 0.00 H new ATOM 0 HE3 TRP A 52 2.058 -8.757 -0.079 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -1.541 -6.282 2.326 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 2.403 -7.937 2.217 1.00 0.00 H new ATOM 0 HH2 TRP A 52 0.624 -6.719 3.404 1.00 0.00 H new ATOM 791 N PHE A 53 3.077 -7.725 -2.766 1.00 0.00 N ATOM 792 CA PHE A 53 4.141 -6.951 -2.137 1.00 0.00 C ATOM 793 C PHE A 53 4.681 -5.892 -3.093 1.00 0.00 C ATOM 794 O PHE A 53 4.936 -4.755 -2.696 1.00 0.00 O ATOM 795 CB PHE A 53 5.275 -7.876 -1.689 1.00 0.00 C ATOM 796 CG PHE A 53 5.110 -8.390 -0.288 1.00 0.00 C ATOM 797 CD1 PHE A 53 5.454 -7.602 0.799 1.00 0.00 C ATOM 798 CD2 PHE A 53 4.612 -9.662 -0.057 1.00 0.00 C ATOM 799 CE1 PHE A 53 5.303 -8.072 2.090 1.00 0.00 C ATOM 800 CE2 PHE A 53 4.459 -10.138 1.232 1.00 0.00 C ATOM 801 CZ PHE A 53 4.806 -9.343 2.306 1.00 0.00 C ATOM 0 H PHE A 53 3.346 -8.671 -3.035 1.00 0.00 H new ATOM 0 HA PHE A 53 3.724 -6.448 -1.264 1.00 0.00 H new ATOM 0 HB2 PHE A 53 5.335 -8.722 -2.373 1.00 0.00 H new ATOM 0 HB3 PHE A 53 6.221 -7.340 -1.762 1.00 0.00 H new ATOM 0 HD1 PHE A 53 5.845 -6.609 0.635 1.00 0.00 H new ATOM 0 HD2 PHE A 53 4.340 -10.289 -0.893 1.00 0.00 H new ATOM 0 HE1 PHE A 53 5.573 -7.447 2.928 1.00 0.00 H new ATOM 0 HE2 PHE A 53 4.068 -11.131 1.399 1.00 0.00 H new ATOM 0 HZ PHE A 53 4.689 -9.714 3.314 1.00 0.00 H new