USER MOD reduce.3.24.130724 H: found=0, std=0, add=350, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 351 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 11 GLN : amide:sc= 0 K(o=0,f=-0.7) USER MOD Single : A 13 GLN : amide:sc= -0.16 K(o=-0.16,f=-3.2!) USER MOD Single : A 17 ASN : amide:sc= -0.0477 K(o=-0.048,f=-4.4!) USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 21 GLN : amide:sc= -7.7! C(o=-7.7!,f=-13!) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 117:sc= 0.715 USER MOD Single : A 28 TYR OH : rot -13:sc= 0.416 USER MOD Single : A 29 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0237) USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 156:sc= 1.23 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 CYS SG : rot 70:sc= -2.76! USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 160 N GLN A 11 -1.868 -2.261 -3.112 1.00 0.00 N ATOM 161 CA GLN A 11 -0.967 -1.204 -2.652 1.00 0.00 C ATOM 162 C GLN A 11 -1.744 -0.086 -1.989 1.00 0.00 C ATOM 163 O GLN A 11 -2.821 0.291 -2.457 1.00 0.00 O ATOM 164 CB GLN A 11 -0.130 -0.663 -3.808 1.00 0.00 C ATOM 165 CG GLN A 11 0.926 -1.660 -4.276 1.00 0.00 C ATOM 166 CD GLN A 11 1.788 -1.106 -5.382 1.00 0.00 C ATOM 167 OE1 GLN A 11 1.982 0.108 -5.505 1.00 0.00 O ATOM 168 NE2 GLN A 11 2.307 -1.987 -6.226 1.00 0.00 N ATOM 0 HA GLN A 11 -0.291 -1.635 -1.914 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -0.786 -0.413 -4.642 1.00 0.00 H new ATOM 0 HB3 GLN A 11 0.358 0.261 -3.499 1.00 0.00 H new ATOM 0 HG2 GLN A 11 1.557 -1.940 -3.432 1.00 0.00 H new ATOM 0 HG3 GLN A 11 0.435 -2.570 -4.622 1.00 0.00 H new ATOM 0 HE21 GLN A 11 2.128 -2.983 -6.097 1.00 0.00 H new ATOM 0 HE22 GLN A 11 2.885 -1.669 -7.004 1.00 0.00 H new ATOM 177 N PHE A 12 -1.217 0.431 -0.907 1.00 0.00 N ATOM 178 CA PHE A 12 -1.881 1.465 -0.147 1.00 0.00 C ATOM 179 C PHE A 12 -0.910 2.585 0.187 1.00 0.00 C ATOM 180 O PHE A 12 0.245 2.573 -0.203 1.00 0.00 O ATOM 181 CB PHE A 12 -2.464 0.926 1.167 1.00 0.00 C ATOM 182 CG PHE A 12 -3.560 -0.091 1.011 1.00 0.00 C ATOM 183 CD1 PHE A 12 -4.826 0.293 0.620 1.00 0.00 C ATOM 184 CD2 PHE A 12 -3.321 -1.436 1.271 1.00 0.00 C ATOM 185 CE1 PHE A 12 -5.837 -0.639 0.487 1.00 0.00 C ATOM 186 CE2 PHE A 12 -4.331 -2.362 1.133 1.00 0.00 C ATOM 187 CZ PHE A 12 -5.589 -1.968 0.740 1.00 0.00 C ATOM 0 H PHE A 12 -0.314 0.147 -0.526 1.00 0.00 H new ATOM 0 HA PHE A 12 -2.695 1.838 -0.769 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -1.657 0.480 1.748 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -2.849 1.765 1.747 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -5.029 1.334 0.416 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -2.338 -1.756 1.583 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -6.824 -0.323 0.184 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -4.134 -3.405 1.335 1.00 0.00 H new ATOM 0 HZ PHE A 12 -6.377 -2.698 0.631 1.00 0.00 H new ATOM 197 N GLN A 13 -1.436 3.554 0.886 1.00 0.00 N ATOM 198 CA GLN A 13 -0.649 4.609 1.478 1.00 0.00 C ATOM 199 C GLN A 13 -1.247 4.905 2.844 1.00 0.00 C ATOM 200 O GLN A 13 -2.457 4.759 3.046 1.00 0.00 O ATOM 201 CB GLN A 13 -0.649 5.878 0.608 1.00 0.00 C ATOM 202 CG GLN A 13 -2.018 6.502 0.418 1.00 0.00 C ATOM 203 CD GLN A 13 -1.961 7.748 -0.441 1.00 0.00 C ATOM 204 OE1 GLN A 13 -2.097 7.677 -1.658 1.00 0.00 O ATOM 205 NE2 GLN A 13 -1.775 8.907 0.173 1.00 0.00 N ATOM 0 H GLN A 13 -2.437 3.637 1.065 1.00 0.00 H new ATOM 0 HA GLN A 13 0.390 4.290 1.563 1.00 0.00 H new ATOM 0 HB2 GLN A 13 0.014 6.615 1.061 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -0.234 5.634 -0.370 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -2.687 5.775 -0.043 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -2.440 6.752 1.391 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -1.665 8.935 1.187 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -1.742 9.771 -0.368 1.00 0.00 H new ATOM 214 N VAL A 14 -0.415 5.278 3.792 1.00 0.00 N ATOM 215 CA VAL A 14 -0.910 5.569 5.123 1.00 0.00 C ATOM 216 C VAL A 14 -1.289 7.034 5.195 1.00 0.00 C ATOM 217 O VAL A 14 -0.472 7.904 4.907 1.00 0.00 O ATOM 218 CB VAL A 14 0.123 5.247 6.215 1.00 0.00 C ATOM 219 CG1 VAL A 14 -0.484 5.452 7.595 1.00 0.00 C ATOM 220 CG2 VAL A 14 0.637 3.817 6.070 1.00 0.00 C ATOM 0 H VAL A 14 0.592 5.386 3.671 1.00 0.00 H new ATOM 0 HA VAL A 14 -1.778 4.936 5.305 1.00 0.00 H new ATOM 0 HB VAL A 14 0.966 5.928 6.098 1.00 0.00 H new ATOM 0 HG11 VAL A 14 0.259 5.220 8.358 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -0.802 6.489 7.702 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -1.345 4.794 7.715 1.00 0.00 H new ATOM 0 HG21 VAL A 14 1.367 3.611 6.853 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -0.196 3.120 6.159 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.108 3.697 5.095 1.00 0.00 H new ATOM 230 N VAL A 15 -2.547 7.317 5.539 1.00 0.00 N ATOM 231 CA VAL A 15 -3.037 8.670 5.586 1.00 0.00 C ATOM 232 C VAL A 15 -3.405 9.072 7.007 1.00 0.00 C ATOM 233 O VAL A 15 -3.794 8.227 7.822 1.00 0.00 O ATOM 234 CB VAL A 15 -4.239 8.870 4.654 1.00 0.00 C ATOM 235 CG1 VAL A 15 -3.799 8.722 3.204 1.00 0.00 C ATOM 236 CG2 VAL A 15 -5.352 7.883 4.985 1.00 0.00 C ATOM 0 H VAL A 15 -3.240 6.611 5.789 1.00 0.00 H new ATOM 0 HA VAL A 15 -2.228 9.314 5.240 1.00 0.00 H new ATOM 0 HB VAL A 15 -4.632 9.876 4.801 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -4.657 8.865 2.547 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -3.039 9.469 2.976 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -3.386 7.725 3.049 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -6.193 8.044 4.311 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -4.982 6.865 4.867 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -5.678 8.034 6.014 1.00 0.00 H new ATOM 246 N VAL A 16 -3.253 10.349 7.310 1.00 0.00 N ATOM 247 CA VAL A 16 -3.586 10.864 8.619 1.00 0.00 C ATOM 248 C VAL A 16 -4.516 12.062 8.501 1.00 0.00 C ATOM 249 O VAL A 16 -4.345 12.904 7.614 1.00 0.00 O ATOM 250 CB VAL A 16 -2.308 11.247 9.418 1.00 0.00 C ATOM 251 CG1 VAL A 16 -1.494 12.285 8.670 1.00 0.00 C ATOM 252 CG2 VAL A 16 -2.655 11.737 10.808 1.00 0.00 C ATOM 0 H VAL A 16 -2.898 11.050 6.660 1.00 0.00 H new ATOM 0 HA VAL A 16 -4.100 10.074 9.166 1.00 0.00 H new ATOM 0 HB VAL A 16 -1.701 10.348 9.523 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.605 12.537 9.249 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -1.195 11.884 7.702 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -2.096 13.181 8.521 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -1.740 11.997 11.341 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -3.295 12.617 10.735 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -3.180 10.951 11.350 1.00 0.00 H new ATOM 262 N ASN A 17 -5.498 12.115 9.362 1.00 0.00 N ATOM 263 CA ASN A 17 -6.414 13.247 9.435 1.00 0.00 C ATOM 264 C ASN A 17 -5.951 14.194 10.547 1.00 0.00 C ATOM 265 O ASN A 17 -5.005 13.866 11.253 1.00 0.00 O ATOM 266 CB ASN A 17 -7.856 12.737 9.653 1.00 0.00 C ATOM 267 CG ASN A 17 -8.912 13.825 9.703 1.00 0.00 C ATOM 268 OD1 ASN A 17 -8.762 14.891 9.099 1.00 0.00 O ATOM 269 ND2 ASN A 17 -10.004 13.544 10.385 1.00 0.00 N ATOM 0 H ASN A 17 -5.694 11.378 10.039 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.411 13.806 8.500 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -8.107 12.043 8.851 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -7.890 12.173 10.585 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -10.767 14.220 10.428 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -10.087 12.650 10.870 1.00 0.00 H new ATOM 276 N HIS A 18 -6.616 15.329 10.696 1.00 0.00 N ATOM 277 CA HIS A 18 -6.145 16.385 11.610 1.00 0.00 C ATOM 278 C HIS A 18 -6.313 15.996 13.071 1.00 0.00 C ATOM 279 O HIS A 18 -5.902 16.749 13.969 1.00 0.00 O ATOM 280 CB HIS A 18 -6.877 17.713 11.326 1.00 0.00 C ATOM 281 CG HIS A 18 -6.642 18.245 9.943 1.00 0.00 C ATOM 282 ND1 HIS A 18 -5.687 19.203 9.653 1.00 0.00 N ATOM 283 CD2 HIS A 18 -7.224 17.937 8.748 1.00 0.00 C ATOM 284 CE1 HIS A 18 -5.698 19.453 8.361 1.00 0.00 C ATOM 285 NE2 HIS A 18 -6.623 18.698 7.788 1.00 0.00 N ATOM 0 H HIS A 18 -7.481 15.552 10.203 1.00 0.00 H new ATOM 0 HA HIS A 18 -5.079 16.516 11.426 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -7.947 17.567 11.473 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -6.554 18.459 12.053 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -8.017 17.221 8.590 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -5.058 20.158 7.852 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -6.849 18.687 6.793 1.00 0.00 H new ATOM 294 N GLU A 19 -6.892 14.818 13.317 1.00 0.00 N ATOM 295 CA GLU A 19 -7.050 14.308 14.680 1.00 0.00 C ATOM 296 C GLU A 19 -6.009 13.227 14.928 1.00 0.00 C ATOM 297 O GLU A 19 -6.087 12.453 15.879 1.00 0.00 O ATOM 298 CB GLU A 19 -8.467 13.776 14.877 1.00 0.00 C ATOM 299 CG GLU A 19 -8.806 13.393 16.304 1.00 0.00 C ATOM 300 CD GLU A 19 -10.244 12.958 16.452 1.00 0.00 C ATOM 301 OE1 GLU A 19 -10.545 11.767 16.217 1.00 0.00 O ATOM 302 OE2 GLU A 19 -11.080 13.817 16.819 1.00 0.00 O ATOM 0 H GLU A 19 -7.258 14.201 12.592 1.00 0.00 H new ATOM 0 HA GLU A 19 -6.896 15.111 15.401 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -9.175 14.533 14.540 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -8.605 12.904 14.238 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -8.149 12.586 16.627 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -8.616 14.242 16.961 1.00 0.00 H new ATOM 309 N GLU A 20 -5.024 13.193 14.020 1.00 0.00 N ATOM 310 CA GLU A 20 -3.849 12.328 14.078 1.00 0.00 C ATOM 311 C GLU A 20 -4.221 10.845 14.138 1.00 0.00 C ATOM 312 O GLU A 20 -3.484 10.035 14.707 1.00 0.00 O ATOM 313 CB GLU A 20 -2.891 12.721 15.230 1.00 0.00 C ATOM 314 CG GLU A 20 -3.313 12.289 16.620 1.00 0.00 C ATOM 315 CD GLU A 20 -2.332 12.717 17.684 1.00 0.00 C ATOM 316 OE1 GLU A 20 -1.155 12.297 17.617 1.00 0.00 O ATOM 317 OE2 GLU A 20 -2.731 13.462 18.603 1.00 0.00 O ATOM 0 H GLU A 20 -5.029 13.793 13.195 1.00 0.00 H new ATOM 0 HA GLU A 20 -3.309 12.483 13.144 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -1.909 12.296 15.021 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -2.776 13.805 15.227 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -4.293 12.709 16.845 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -3.418 11.204 16.643 1.00 0.00 H new ATOM 324 N GLN A 21 -5.318 10.481 13.515 1.00 0.00 N ATOM 325 CA GLN A 21 -5.658 9.074 13.397 1.00 0.00 C ATOM 326 C GLN A 21 -5.150 8.591 12.052 1.00 0.00 C ATOM 327 O GLN A 21 -5.197 9.329 11.057 1.00 0.00 O ATOM 328 CB GLN A 21 -7.169 8.805 13.553 1.00 0.00 C ATOM 329 CG GLN A 21 -8.039 9.468 12.507 1.00 0.00 C ATOM 330 CD GLN A 21 -8.366 10.910 12.806 1.00 0.00 C ATOM 331 OE1 GLN A 21 -7.632 11.821 12.437 1.00 0.00 O ATOM 332 NE2 GLN A 21 -9.489 11.129 13.462 1.00 0.00 N ATOM 0 H GLN A 21 -5.984 11.125 13.087 1.00 0.00 H new ATOM 0 HA GLN A 21 -5.184 8.524 14.210 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -7.338 7.729 13.518 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -7.485 9.146 14.539 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -7.535 9.413 11.542 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -8.969 8.907 12.414 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -10.072 10.344 13.752 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -9.775 12.084 13.680 1.00 0.00 H new ATOM 341 N TYR A 22 -4.658 7.376 12.018 1.00 0.00 N ATOM 342 CA TYR A 22 -4.053 6.847 10.804 1.00 0.00 C ATOM 343 C TYR A 22 -4.927 5.785 10.178 1.00 0.00 C ATOM 344 O TYR A 22 -5.645 5.056 10.874 1.00 0.00 O ATOM 345 CB TYR A 22 -2.647 6.306 11.112 1.00 0.00 C ATOM 346 CG TYR A 22 -1.712 7.378 11.607 1.00 0.00 C ATOM 347 CD1 TYR A 22 -1.630 7.685 12.966 1.00 0.00 C ATOM 348 CD2 TYR A 22 -0.936 8.107 10.731 1.00 0.00 C ATOM 349 CE1 TYR A 22 -0.791 8.694 13.412 1.00 0.00 C ATOM 350 CE2 TYR A 22 -0.095 9.109 11.169 1.00 0.00 C ATOM 351 CZ TYR A 22 -0.024 9.396 12.522 1.00 0.00 C ATOM 352 OH TYR A 22 0.801 10.408 12.957 1.00 0.00 O ATOM 0 H TYR A 22 -4.661 6.732 12.809 1.00 0.00 H new ATOM 0 HA TYR A 22 -3.960 7.656 10.079 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -2.721 5.518 11.862 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -2.231 5.852 10.213 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -2.226 7.131 13.677 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -0.988 7.888 9.675 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -0.742 8.927 14.465 1.00 0.00 H new ATOM 0 HE2 TYR A 22 0.503 9.665 10.462 1.00 0.00 H new ATOM 0 HH TYR A 22 1.273 10.798 12.191 1.00 0.00 H new ATOM 362 N SER A 23 -4.899 5.719 8.859 1.00 0.00 N ATOM 363 CA SER A 23 -5.641 4.737 8.103 1.00 0.00 C ATOM 364 C SER A 23 -4.923 4.446 6.796 1.00 0.00 C ATOM 365 O SER A 23 -3.891 5.044 6.530 1.00 0.00 O ATOM 366 CB SER A 23 -7.060 5.240 7.811 1.00 0.00 C ATOM 367 OG SER A 23 -7.746 5.567 9.014 1.00 0.00 O ATOM 0 H SER A 23 -4.352 6.356 8.279 1.00 0.00 H new ATOM 0 HA SER A 23 -5.709 3.823 8.693 1.00 0.00 H new ATOM 0 HB2 SER A 23 -7.012 6.117 7.166 1.00 0.00 H new ATOM 0 HB3 SER A 23 -7.616 4.475 7.268 1.00 0.00 H new ATOM 0 HG SER A 23 -7.955 6.524 9.022 1.00 0.00 H new ATOM 373 N ILE A 24 -5.450 3.523 6.001 1.00 0.00 N ATOM 374 CA ILE A 24 -4.814 3.168 4.745 1.00 0.00 C ATOM 375 C ILE A 24 -5.728 3.508 3.582 1.00 0.00 C ATOM 376 O ILE A 24 -6.945 3.343 3.658 1.00 0.00 O ATOM 377 CB ILE A 24 -4.412 1.682 4.682 1.00 0.00 C ATOM 378 CG1 ILE A 24 -5.644 0.790 4.859 1.00 0.00 C ATOM 379 CG2 ILE A 24 -3.368 1.372 5.752 1.00 0.00 C ATOM 380 CD1 ILE A 24 -5.340 -0.696 4.721 1.00 0.00 C ATOM 0 H ILE A 24 -6.309 3.012 6.204 1.00 0.00 H new ATOM 0 HA ILE A 24 -3.896 3.752 4.677 1.00 0.00 H new ATOM 0 HB ILE A 24 -3.977 1.478 3.704 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -6.079 0.975 5.841 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -6.395 1.070 4.120 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -3.092 0.319 5.697 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -2.484 1.988 5.587 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -3.782 1.588 6.737 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -6.257 -1.269 4.858 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -4.933 -0.894 3.729 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -4.612 -0.990 5.477 1.00 0.00 H new ATOM 392 N TRP A 25 -5.146 4.010 2.511 1.00 0.00 N ATOM 393 CA TRP A 25 -5.889 4.366 1.309 1.00 0.00 C ATOM 394 C TRP A 25 -5.141 3.861 0.095 1.00 0.00 C ATOM 395 O TRP A 25 -3.925 4.019 0.031 1.00 0.00 O ATOM 396 CB TRP A 25 -6.076 5.882 1.246 1.00 0.00 C ATOM 397 CG TRP A 25 -6.895 6.340 0.073 1.00 0.00 C ATOM 398 CD1 TRP A 25 -6.422 6.803 -1.122 1.00 0.00 C ATOM 399 CD2 TRP A 25 -8.323 6.371 -0.015 1.00 0.00 C ATOM 400 NE1 TRP A 25 -7.465 7.126 -1.940 1.00 0.00 N ATOM 401 CE2 TRP A 25 -8.655 6.873 -1.284 1.00 0.00 C ATOM 402 CE3 TRP A 25 -9.356 6.027 0.863 1.00 0.00 C ATOM 403 CZ2 TRP A 25 -9.968 7.036 -1.702 1.00 0.00 C ATOM 404 CZ3 TRP A 25 -10.656 6.188 0.454 1.00 0.00 C ATOM 405 CH2 TRP A 25 -10.963 6.687 -0.820 1.00 0.00 C ATOM 0 H TRP A 25 -4.143 4.184 2.445 1.00 0.00 H new ATOM 0 HA TRP A 25 -6.876 3.903 1.330 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -6.554 6.219 2.166 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -5.097 6.359 1.203 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -5.378 6.899 -1.381 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -7.380 7.496 -2.887 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -9.134 5.641 1.847 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -10.200 7.423 -2.683 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -11.459 5.925 1.127 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -11.997 6.799 -1.113 1.00 0.00 H new ATOM 416 N PRO A 26 -5.831 3.226 -0.859 1.00 0.00 N ATOM 417 CA PRO A 26 -5.203 2.734 -2.084 1.00 0.00 C ATOM 418 C PRO A 26 -4.507 3.852 -2.870 1.00 0.00 C ATOM 419 O PRO A 26 -5.167 4.773 -3.359 1.00 0.00 O ATOM 420 CB PRO A 26 -6.388 2.172 -2.892 1.00 0.00 C ATOM 421 CG PRO A 26 -7.426 1.853 -1.867 1.00 0.00 C ATOM 422 CD PRO A 26 -7.267 2.898 -0.802 1.00 0.00 C ATOM 0 HA PRO A 26 -4.424 2.001 -1.876 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -6.756 2.900 -3.615 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -6.099 1.283 -3.453 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -8.426 1.881 -2.299 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -7.282 0.852 -1.460 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -7.887 3.772 -1.001 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -7.554 2.519 0.179 1.00 0.00 H new ATOM 430 N GLU A 27 -3.188 3.749 -2.958 1.00 0.00 N ATOM 431 CA GLU A 27 -2.357 4.732 -3.648 1.00 0.00 C ATOM 432 C GLU A 27 -2.837 5.001 -5.085 1.00 0.00 C ATOM 433 O GLU A 27 -2.626 6.090 -5.629 1.00 0.00 O ATOM 434 CB GLU A 27 -0.907 4.231 -3.661 1.00 0.00 C ATOM 435 CG GLU A 27 0.089 5.151 -4.339 1.00 0.00 C ATOM 436 CD GLU A 27 0.372 6.417 -3.559 1.00 0.00 C ATOM 437 OE1 GLU A 27 0.904 6.313 -2.430 1.00 0.00 O ATOM 438 OE2 GLU A 27 0.107 7.521 -4.073 1.00 0.00 O ATOM 0 H GLU A 27 -2.659 2.977 -2.551 1.00 0.00 H new ATOM 0 HA GLU A 27 -2.431 5.677 -3.110 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -0.586 4.070 -2.632 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -0.879 3.262 -4.159 1.00 0.00 H new ATOM 0 HG2 GLU A 27 1.024 4.612 -4.492 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -0.289 5.419 -5.326 1.00 0.00 H new ATOM 445 N TYR A 28 -3.473 4.002 -5.663 1.00 0.00 N ATOM 446 CA TYR A 28 -4.033 4.104 -7.013 1.00 0.00 C ATOM 447 C TYR A 28 -4.987 5.281 -7.110 1.00 0.00 C ATOM 448 O TYR A 28 -4.968 6.042 -8.080 1.00 0.00 O ATOM 449 CB TYR A 28 -4.792 2.813 -7.387 1.00 0.00 C ATOM 450 CG TYR A 28 -4.039 1.527 -7.094 1.00 0.00 C ATOM 451 CD1 TYR A 28 -4.068 0.957 -5.833 1.00 0.00 C ATOM 452 CD2 TYR A 28 -3.309 0.894 -8.086 1.00 0.00 C ATOM 453 CE1 TYR A 28 -3.380 -0.214 -5.566 1.00 0.00 C ATOM 454 CE2 TYR A 28 -2.626 -0.273 -7.831 1.00 0.00 C ATOM 455 CZ TYR A 28 -2.669 -0.822 -6.558 1.00 0.00 C ATOM 456 OH TYR A 28 -1.983 -1.996 -6.290 1.00 0.00 O ATOM 0 H TYR A 28 -3.621 3.096 -5.219 1.00 0.00 H new ATOM 0 HA TYR A 28 -3.203 4.251 -7.705 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -5.739 2.795 -6.847 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -5.032 2.844 -8.450 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -4.635 1.433 -5.047 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -3.275 1.323 -9.076 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -3.406 -0.644 -4.576 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -2.062 -0.757 -8.615 1.00 0.00 H new ATOM 0 HH TYR A 28 -1.933 -2.132 -5.321 1.00 0.00 H new ATOM 466 N LYS A 29 -5.813 5.440 -6.087 1.00 0.00 N ATOM 467 CA LYS A 29 -6.816 6.479 -6.050 1.00 0.00 C ATOM 468 C LYS A 29 -6.319 7.660 -5.222 1.00 0.00 C ATOM 469 O LYS A 29 -5.375 7.526 -4.440 1.00 0.00 O ATOM 470 CB LYS A 29 -8.106 5.929 -5.453 1.00 0.00 C ATOM 471 CG LYS A 29 -8.876 5.020 -6.409 1.00 0.00 C ATOM 472 CD LYS A 29 -10.009 4.301 -5.697 1.00 0.00 C ATOM 473 CE LYS A 29 -9.503 3.074 -4.934 1.00 0.00 C ATOM 474 NZ LYS A 29 -9.237 1.932 -5.871 1.00 0.00 N ATOM 0 H LYS A 29 -5.802 4.846 -5.258 1.00 0.00 H new ATOM 0 HA LYS A 29 -7.010 6.821 -7.066 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -7.870 5.373 -4.546 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -8.746 6.761 -5.160 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -9.278 5.612 -7.231 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -8.196 4.288 -6.845 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -10.497 4.986 -5.004 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -10.761 3.994 -6.424 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -8.590 3.327 -4.395 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -10.240 2.774 -4.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -9.010 1.078 -5.322 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -10.081 1.756 -6.452 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -8.435 2.170 -6.489 1.00 0.00 H new ATOM 488 N GLU A 30 -6.953 8.815 -5.378 1.00 0.00 N ATOM 489 CA GLU A 30 -6.557 10.007 -4.652 1.00 0.00 C ATOM 490 C GLU A 30 -7.272 10.045 -3.304 1.00 0.00 C ATOM 491 O GLU A 30 -8.447 9.726 -3.219 1.00 0.00 O ATOM 492 CB GLU A 30 -6.862 11.269 -5.456 1.00 0.00 C ATOM 493 CG GLU A 30 -6.396 12.548 -4.781 1.00 0.00 C ATOM 494 CD GLU A 30 -6.430 13.732 -5.725 1.00 0.00 C ATOM 495 OE1 GLU A 30 -7.525 14.083 -6.194 1.00 0.00 O ATOM 496 OE2 GLU A 30 -5.350 14.309 -5.997 1.00 0.00 O ATOM 0 H GLU A 30 -7.747 8.948 -6.005 1.00 0.00 H new ATOM 0 HA GLU A 30 -5.480 9.973 -4.487 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -6.387 11.190 -6.434 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -7.937 11.329 -5.628 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -7.029 12.754 -3.918 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -5.381 12.412 -4.407 1.00 0.00 H new ATOM 503 N ILE A 31 -6.521 10.410 -2.289 1.00 0.00 N ATOM 504 CA ILE A 31 -7.019 10.418 -0.918 1.00 0.00 C ATOM 505 C ILE A 31 -8.192 11.369 -0.715 1.00 0.00 C ATOM 506 O ILE A 31 -8.359 12.335 -1.464 1.00 0.00 O ATOM 507 CB ILE A 31 -5.886 10.797 0.053 1.00 0.00 C ATOM 508 CG1 ILE A 31 -5.193 12.071 -0.407 1.00 0.00 C ATOM 509 CG2 ILE A 31 -4.895 9.654 0.166 1.00 0.00 C ATOM 510 CD1 ILE A 31 -4.143 12.589 0.559 1.00 0.00 C ATOM 0 H ILE A 31 -5.551 10.710 -2.382 1.00 0.00 H new ATOM 0 HA ILE A 31 -7.378 9.409 -0.713 1.00 0.00 H new ATOM 0 HB ILE A 31 -6.314 10.983 1.038 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -4.723 11.888 -1.373 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -5.944 12.846 -0.560 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -4.097 9.931 0.855 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -5.405 8.766 0.540 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -4.470 9.443 -0.815 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -3.697 13.499 0.158 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -4.609 12.807 1.520 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -3.369 11.834 0.694 1.00 0.00 H new ATOM 522 N PRO A 32 -9.027 11.098 0.304 1.00 0.00 N ATOM 523 CA PRO A 32 -10.150 11.961 0.644 1.00 0.00 C ATOM 524 C PRO A 32 -9.692 13.330 1.145 1.00 0.00 C ATOM 525 O PRO A 32 -8.610 13.468 1.722 1.00 0.00 O ATOM 526 CB PRO A 32 -10.895 11.196 1.745 1.00 0.00 C ATOM 527 CG PRO A 32 -10.354 9.808 1.703 1.00 0.00 C ATOM 528 CD PRO A 32 -8.946 9.934 1.180 1.00 0.00 C ATOM 0 HA PRO A 32 -10.775 12.170 -0.224 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -10.729 11.652 2.721 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -11.971 11.203 1.569 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -10.364 9.354 2.694 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -10.957 9.172 1.055 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -8.228 10.084 1.986 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -8.635 9.041 0.638 1.00 0.00 H new ATOM 536 N GLN A 33 -10.538 14.333 0.903 1.00 0.00 N ATOM 537 CA GLN A 33 -10.272 15.730 1.233 1.00 0.00 C ATOM 538 C GLN A 33 -9.639 15.911 2.607 1.00 0.00 C ATOM 539 O GLN A 33 -8.657 16.638 2.749 1.00 0.00 O ATOM 540 CB GLN A 33 -11.579 16.502 1.176 1.00 0.00 C ATOM 541 CG GLN A 33 -12.272 16.438 -0.173 1.00 0.00 C ATOM 542 CD GLN A 33 -13.616 17.160 -0.182 1.00 0.00 C ATOM 543 OE1 GLN A 33 -14.650 16.558 0.123 1.00 0.00 O ATOM 544 NE2 GLN A 33 -13.610 18.433 -0.542 1.00 0.00 N ATOM 0 H GLN A 33 -11.447 14.191 0.462 1.00 0.00 H new ATOM 0 HA GLN A 33 -9.555 16.107 0.504 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -12.253 16.113 1.939 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -11.385 17.545 1.425 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -11.623 16.878 -0.931 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -12.423 15.395 -0.449 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -12.731 18.890 -0.786 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -14.484 18.958 -0.576 1.00 0.00 H new ATOM 553 N GLY A 34 -10.185 15.250 3.616 1.00 0.00 N ATOM 554 CA GLY A 34 -9.732 15.485 4.978 1.00 0.00 C ATOM 555 C GLY A 34 -8.509 14.678 5.358 1.00 0.00 C ATOM 556 O GLY A 34 -7.953 14.858 6.440 1.00 0.00 O ATOM 0 H GLY A 34 -10.929 14.559 3.521 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -9.510 16.545 5.100 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -10.542 15.248 5.667 1.00 0.00 H new ATOM 560 N TRP A 35 -8.064 13.798 4.478 1.00 0.00 N ATOM 561 CA TRP A 35 -6.921 12.948 4.769 1.00 0.00 C ATOM 562 C TRP A 35 -5.686 13.402 3.992 1.00 0.00 C ATOM 563 O TRP A 35 -5.810 14.070 2.975 1.00 0.00 O ATOM 564 CB TRP A 35 -7.254 11.491 4.464 1.00 0.00 C ATOM 565 CG TRP A 35 -8.306 10.930 5.365 1.00 0.00 C ATOM 566 CD1 TRP A 35 -9.652 11.015 5.193 1.00 0.00 C ATOM 567 CD2 TRP A 35 -8.096 10.212 6.578 1.00 0.00 C ATOM 568 NE1 TRP A 35 -10.295 10.384 6.221 1.00 0.00 N ATOM 569 CE2 TRP A 35 -9.361 9.880 7.093 1.00 0.00 C ATOM 570 CE3 TRP A 35 -6.960 9.806 7.297 1.00 0.00 C ATOM 571 CZ2 TRP A 35 -9.537 9.171 8.264 1.00 0.00 C ATOM 572 CZ3 TRP A 35 -7.128 9.106 8.465 1.00 0.00 C ATOM 573 CH2 TRP A 35 -8.404 8.783 8.942 1.00 0.00 C ATOM 0 H TRP A 35 -8.476 13.653 3.556 1.00 0.00 H new ATOM 0 HA TRP A 35 -6.692 13.034 5.831 1.00 0.00 H new ATOM 0 HB2 TRP A 35 -7.588 11.410 3.430 1.00 0.00 H new ATOM 0 HB3 TRP A 35 -6.349 10.891 4.554 1.00 0.00 H new ATOM 0 HD1 TRP A 35 -10.141 11.508 4.366 1.00 0.00 H new ATOM 0 HE1 TRP A 35 -11.306 10.301 6.324 1.00 0.00 H new ATOM 0 HE3 TRP A 35 -5.970 10.041 6.936 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 -10.523 8.931 8.633 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 -6.259 8.798 9.027 1.00 0.00 H new ATOM 0 HH2 TRP A 35 -8.501 8.219 9.858 1.00 0.00 H new ATOM 584 N ARG A 36 -4.525 13.046 4.486 1.00 0.00 N ATOM 585 CA ARG A 36 -3.269 13.437 3.859 1.00 0.00 C ATOM 586 C ARG A 36 -2.258 12.316 4.034 1.00 0.00 C ATOM 587 O ARG A 36 -2.393 11.502 4.934 1.00 0.00 O ATOM 588 CB ARG A 36 -2.772 14.717 4.510 1.00 0.00 C ATOM 589 CG ARG A 36 -1.602 15.371 3.791 1.00 0.00 C ATOM 590 CD ARG A 36 -1.359 16.755 4.345 1.00 0.00 C ATOM 591 NE ARG A 36 -2.532 17.624 4.199 1.00 0.00 N ATOM 592 CZ ARG A 36 -2.606 18.884 4.641 1.00 0.00 C ATOM 593 NH1 ARG A 36 -1.545 19.464 5.203 1.00 0.00 N ATOM 594 NH2 ARG A 36 -3.732 19.558 4.506 1.00 0.00 N ATOM 0 H ARG A 36 -4.416 12.481 5.328 1.00 0.00 H new ATOM 0 HA ARG A 36 -3.412 13.616 2.793 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -3.596 15.429 4.561 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -2.476 14.498 5.536 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -0.706 14.761 3.909 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -1.809 15.430 2.722 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -1.093 16.681 5.399 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -0.509 17.206 3.833 1.00 0.00 H new ATOM 0 HE ARG A 36 -3.350 17.239 3.726 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -0.671 18.946 5.298 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -1.607 20.425 5.538 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -4.540 19.118 4.066 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -3.794 20.519 4.841 1.00 0.00 H new ATOM 608 N ALA A 37 -1.263 12.256 3.176 1.00 0.00 N ATOM 609 CA ALA A 37 -0.300 11.180 3.199 1.00 0.00 C ATOM 610 C ALA A 37 0.656 11.331 4.379 1.00 0.00 C ATOM 611 O ALA A 37 1.255 12.391 4.584 1.00 0.00 O ATOM 612 CB ALA A 37 0.486 11.093 1.895 1.00 0.00 C ATOM 0 H ALA A 37 -1.100 12.949 2.446 1.00 0.00 H new ATOM 0 HA ALA A 37 -0.860 10.252 3.314 1.00 0.00 H new ATOM 0 HB1 ALA A 37 1.199 10.271 1.954 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -0.201 10.918 1.067 1.00 0.00 H new ATOM 0 HB3 ALA A 37 1.022 12.028 1.730 1.00 0.00 H new ATOM 618 N ALA A 38 0.784 10.284 5.191 1.00 0.00 N ATOM 619 CA ALA A 38 1.693 10.311 6.334 1.00 0.00 C ATOM 620 C ALA A 38 3.135 10.296 5.861 1.00 0.00 C ATOM 621 O ALA A 38 4.001 10.930 6.455 1.00 0.00 O ATOM 622 CB ALA A 38 1.394 9.151 7.285 1.00 0.00 C ATOM 0 H ALA A 38 0.272 9.409 5.079 1.00 0.00 H new ATOM 0 HA ALA A 38 1.537 11.236 6.889 1.00 0.00 H new ATOM 0 HB1 ALA A 38 2.081 9.187 8.130 1.00 0.00 H new ATOM 0 HB2 ALA A 38 0.369 9.232 7.647 1.00 0.00 H new ATOM 0 HB3 ALA A 38 1.519 8.206 6.757 1.00 0.00 H new ATOM 628 N GLY A 39 3.379 9.602 4.755 1.00 0.00 N ATOM 629 CA GLY A 39 4.726 9.529 4.224 1.00 0.00 C ATOM 630 C GLY A 39 4.992 8.212 3.543 1.00 0.00 C ATOM 631 O GLY A 39 5.108 8.157 2.320 1.00 0.00 O ATOM 0 H GLY A 39 2.675 9.093 4.221 1.00 0.00 H new ATOM 0 HA2 GLY A 39 4.881 10.342 3.515 1.00 0.00 H new ATOM 0 HA3 GLY A 39 5.443 9.671 5.033 1.00 0.00 H new ATOM 635 N LYS A 40 5.060 7.160 4.332 1.00 0.00 N ATOM 636 CA LYS A 40 5.382 5.828 3.816 1.00 0.00 C ATOM 637 C LYS A 40 4.224 5.281 2.979 1.00 0.00 C ATOM 638 O LYS A 40 3.102 5.134 3.451 1.00 0.00 O ATOM 639 CB LYS A 40 5.740 4.873 4.955 1.00 0.00 C ATOM 640 CG LYS A 40 6.949 5.309 5.748 1.00 0.00 C ATOM 641 CD LYS A 40 7.258 4.344 6.895 1.00 0.00 C ATOM 642 CE LYS A 40 8.406 4.837 7.747 1.00 0.00 C ATOM 643 NZ LYS A 40 8.647 3.926 8.907 1.00 0.00 N ATOM 0 H LYS A 40 4.897 7.193 5.338 1.00 0.00 H new ATOM 0 HA LYS A 40 6.255 5.913 3.169 1.00 0.00 H new ATOM 0 HB2 LYS A 40 4.886 4.786 5.627 1.00 0.00 H new ATOM 0 HB3 LYS A 40 5.924 3.881 4.543 1.00 0.00 H new ATOM 0 HG2 LYS A 40 7.813 5.375 5.086 1.00 0.00 H new ATOM 0 HG3 LYS A 40 6.779 6.308 6.150 1.00 0.00 H new ATOM 0 HD2 LYS A 40 6.371 4.221 7.516 1.00 0.00 H new ATOM 0 HD3 LYS A 40 7.502 3.362 6.489 1.00 0.00 H new ATOM 0 HE2 LYS A 40 9.309 4.905 7.141 1.00 0.00 H new ATOM 0 HE3 LYS A 40 8.188 5.842 8.109 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 9.440 4.288 9.474 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 7.792 3.881 9.497 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 8.878 2.974 8.558 1.00 0.00 H new ATOM 657 N SER A 41 4.534 4.976 1.735 1.00 0.00 N ATOM 658 CA SER A 41 3.585 4.349 0.824 1.00 0.00 C ATOM 659 C SER A 41 4.057 2.940 0.491 1.00 0.00 C ATOM 660 O SER A 41 5.267 2.701 0.393 1.00 0.00 O ATOM 661 CB SER A 41 3.444 5.176 -0.463 1.00 0.00 C ATOM 662 OG SER A 41 2.480 4.612 -1.350 1.00 0.00 O ATOM 0 H SER A 41 5.450 5.154 1.323 1.00 0.00 H new ATOM 0 HA SER A 41 2.610 4.300 1.308 1.00 0.00 H new ATOM 0 HB2 SER A 41 3.153 6.196 -0.210 1.00 0.00 H new ATOM 0 HB3 SER A 41 4.410 5.235 -0.965 1.00 0.00 H new ATOM 0 HG SER A 41 2.128 5.312 -1.938 1.00 0.00 H new ATOM 668 N GLY A 42 3.123 2.019 0.358 1.00 0.00 N ATOM 669 CA GLY A 42 3.483 0.657 0.015 1.00 0.00 C ATOM 670 C GLY A 42 2.274 -0.260 0.047 1.00 0.00 C ATOM 671 O GLY A 42 1.184 0.160 0.383 1.00 0.00 O ATOM 0 H GLY A 42 2.124 2.184 0.480 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.931 0.637 -0.979 1.00 0.00 H new ATOM 0 HA3 GLY A 42 4.237 0.292 0.712 1.00 0.00 H new ATOM 675 N LEU A 43 2.486 -1.505 -0.306 1.00 0.00 N ATOM 676 CA LEU A 43 1.389 -2.482 -0.338 1.00 0.00 C ATOM 677 C LEU A 43 0.855 -2.757 1.065 1.00 0.00 C ATOM 678 O LEU A 43 1.365 -2.224 2.057 1.00 0.00 O ATOM 679 CB LEU A 43 1.846 -3.784 -1.020 1.00 0.00 C ATOM 680 CG LEU A 43 2.815 -4.696 -0.238 1.00 0.00 C ATOM 681 CD1 LEU A 43 2.970 -6.015 -0.969 1.00 0.00 C ATOM 682 CD2 LEU A 43 4.183 -4.039 -0.072 1.00 0.00 C ATOM 0 H LEU A 43 3.396 -1.878 -0.576 1.00 0.00 H new ATOM 0 HA LEU A 43 0.574 -2.057 -0.923 1.00 0.00 H new ATOM 0 HB2 LEU A 43 0.957 -4.367 -1.262 1.00 0.00 H new ATOM 0 HB3 LEU A 43 2.321 -3.520 -1.965 1.00 0.00 H new ATOM 0 HG LEU A 43 2.397 -4.866 0.754 1.00 0.00 H new ATOM 0 HD11 LEU A 43 3.654 -6.659 -0.417 1.00 0.00 H new ATOM 0 HD12 LEU A 43 1.998 -6.503 -1.050 1.00 0.00 H new ATOM 0 HD13 LEU A 43 3.369 -5.833 -1.967 1.00 0.00 H new ATOM 0 HD21 LEU A 43 4.842 -4.707 0.483 1.00 0.00 H new ATOM 0 HD22 LEU A 43 4.612 -3.839 -1.054 1.00 0.00 H new ATOM 0 HD23 LEU A 43 4.073 -3.102 0.474 1.00 0.00 H new ATOM 694 N LYS A 44 -0.191 -3.591 1.157 1.00 0.00 N ATOM 695 CA LYS A 44 -0.859 -3.897 2.411 1.00 0.00 C ATOM 696 C LYS A 44 0.132 -4.246 3.516 1.00 0.00 C ATOM 697 O LYS A 44 0.117 -3.625 4.582 1.00 0.00 O ATOM 698 CB LYS A 44 -1.791 -5.085 2.196 1.00 0.00 C ATOM 699 CG LYS A 44 -2.505 -5.554 3.438 1.00 0.00 C ATOM 700 CD LYS A 44 -3.014 -6.981 3.262 1.00 0.00 C ATOM 701 CE LYS A 44 -3.971 -7.108 2.086 1.00 0.00 C ATOM 702 NZ LYS A 44 -4.038 -8.495 1.570 1.00 0.00 N ATOM 0 H LYS A 44 -0.593 -4.071 0.352 1.00 0.00 H new ATOM 0 HA LYS A 44 -1.413 -3.011 2.721 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -2.534 -4.816 1.445 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -1.213 -5.915 1.790 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -1.829 -5.507 4.292 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -3.341 -4.889 3.656 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -2.167 -7.651 3.114 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -3.518 -7.301 4.174 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -4.967 -6.787 2.393 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -3.653 -6.439 1.286 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -4.701 -8.536 0.770 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -3.094 -8.793 1.253 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -4.366 -9.131 2.325 1.00 0.00 H new ATOM 716 N LYS A 45 0.998 -5.224 3.254 1.00 0.00 N ATOM 717 CA LYS A 45 1.994 -5.672 4.227 1.00 0.00 C ATOM 718 C LYS A 45 2.844 -4.506 4.722 1.00 0.00 C ATOM 719 O LYS A 45 3.142 -4.407 5.909 1.00 0.00 O ATOM 720 CB LYS A 45 2.877 -6.757 3.585 1.00 0.00 C ATOM 721 CG LYS A 45 3.868 -7.442 4.527 1.00 0.00 C ATOM 722 CD LYS A 45 5.180 -6.661 4.643 1.00 0.00 C ATOM 723 CE LYS A 45 5.855 -6.517 3.284 1.00 0.00 C ATOM 724 NZ LYS A 45 7.187 -5.856 3.393 1.00 0.00 N ATOM 0 H LYS A 45 1.029 -5.726 2.367 1.00 0.00 H new ATOM 0 HA LYS A 45 1.480 -6.090 5.093 1.00 0.00 H new ATOM 0 HB2 LYS A 45 2.229 -7.519 3.151 1.00 0.00 H new ATOM 0 HB3 LYS A 45 3.435 -6.308 2.763 1.00 0.00 H new ATOM 0 HG2 LYS A 45 3.418 -7.545 5.515 1.00 0.00 H new ATOM 0 HG3 LYS A 45 4.076 -8.449 4.165 1.00 0.00 H new ATOM 0 HD2 LYS A 45 4.983 -5.674 5.061 1.00 0.00 H new ATOM 0 HD3 LYS A 45 5.851 -7.172 5.334 1.00 0.00 H new ATOM 0 HE2 LYS A 45 5.974 -7.501 2.831 1.00 0.00 H new ATOM 0 HE3 LYS A 45 5.215 -5.936 2.620 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 7.614 -5.777 2.448 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 7.071 -4.907 3.801 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 7.807 -6.423 4.006 1.00 0.00 H new ATOM 738 N ASP A 46 3.213 -3.621 3.815 1.00 0.00 N ATOM 739 CA ASP A 46 4.059 -2.480 4.144 1.00 0.00 C ATOM 740 C ASP A 46 3.326 -1.537 5.085 1.00 0.00 C ATOM 741 O ASP A 46 3.908 -0.994 6.025 1.00 0.00 O ATOM 742 CB ASP A 46 4.474 -1.747 2.869 1.00 0.00 C ATOM 743 CG ASP A 46 5.597 -0.729 3.083 1.00 0.00 C ATOM 744 OD1 ASP A 46 5.300 0.446 3.400 1.00 0.00 O ATOM 745 OD2 ASP A 46 6.778 -1.104 2.944 1.00 0.00 O ATOM 0 H ASP A 46 2.939 -3.668 2.834 1.00 0.00 H new ATOM 0 HA ASP A 46 4.957 -2.840 4.645 1.00 0.00 H new ATOM 0 HB2 ASP A 46 4.795 -2.479 2.128 1.00 0.00 H new ATOM 0 HB3 ASP A 46 3.605 -1.235 2.456 1.00 0.00 H new ATOM 750 N CYS A 47 2.043 -1.367 4.849 1.00 0.00 N ATOM 751 CA CYS A 47 1.210 -0.526 5.678 1.00 0.00 C ATOM 752 C CYS A 47 0.971 -1.159 7.034 1.00 0.00 C ATOM 753 O CYS A 47 0.990 -0.471 8.054 1.00 0.00 O ATOM 754 CB CYS A 47 -0.105 -0.242 4.947 1.00 0.00 C ATOM 755 SG CYS A 47 0.078 0.638 3.386 1.00 0.00 S ATOM 0 H CYS A 47 1.548 -1.810 4.075 1.00 0.00 H new ATOM 0 HA CYS A 47 1.721 0.419 5.859 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -0.612 -1.188 4.758 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -0.752 0.340 5.603 1.00 0.00 H new ATOM 0 HG CYS A 47 0.631 -0.146 2.508 1.00 0.00 H new ATOM 761 N LEU A 48 0.753 -2.468 7.051 1.00 0.00 N ATOM 762 CA LEU A 48 0.566 -3.194 8.306 1.00 0.00 C ATOM 763 C LEU A 48 1.800 -3.059 9.185 1.00 0.00 C ATOM 764 O LEU A 48 1.702 -2.851 10.391 1.00 0.00 O ATOM 765 CB LEU A 48 0.265 -4.667 8.034 1.00 0.00 C ATOM 766 CG LEU A 48 -0.934 -4.918 7.137 1.00 0.00 C ATOM 767 CD1 LEU A 48 -1.193 -6.420 7.016 1.00 0.00 C ATOM 768 CD2 LEU A 48 -2.165 -4.221 7.672 1.00 0.00 C ATOM 0 H LEU A 48 0.701 -3.049 6.214 1.00 0.00 H new ATOM 0 HA LEU A 48 -0.285 -2.760 8.832 1.00 0.00 H new ATOM 0 HB2 LEU A 48 1.143 -5.125 7.579 1.00 0.00 H new ATOM 0 HB3 LEU A 48 0.100 -5.171 8.986 1.00 0.00 H new ATOM 0 HG LEU A 48 -0.713 -4.512 6.150 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -2.055 -6.590 6.371 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -0.317 -6.907 6.587 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -1.392 -6.836 8.004 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -3.010 -4.417 7.012 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -2.391 -4.596 8.670 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -1.983 -3.147 7.720 1.00 0.00 H new ATOM 780 N ALA A 49 2.962 -3.179 8.548 1.00 0.00 N ATOM 781 CA ALA A 49 4.242 -2.961 9.216 1.00 0.00 C ATOM 782 C ALA A 49 4.331 -1.560 9.770 1.00 0.00 C ATOM 783 O ALA A 49 4.810 -1.363 10.886 1.00 0.00 O ATOM 784 CB ALA A 49 5.398 -3.248 8.258 1.00 0.00 C ATOM 0 H ALA A 49 3.043 -3.428 7.562 1.00 0.00 H new ATOM 0 HA ALA A 49 4.314 -3.653 10.055 1.00 0.00 H new ATOM 0 HB1 ALA A 49 6.345 -3.081 8.771 1.00 0.00 H new ATOM 0 HB2 ALA A 49 5.344 -4.284 7.923 1.00 0.00 H new ATOM 0 HB3 ALA A 49 5.330 -2.584 7.396 1.00 0.00 H new ATOM 790 N TYR A 50 3.881 -0.585 9.001 1.00 0.00 N ATOM 791 CA TYR A 50 3.845 0.814 9.411 1.00 0.00 C ATOM 792 C TYR A 50 3.066 1.001 10.707 1.00 0.00 C ATOM 793 O TYR A 50 3.523 1.658 11.621 1.00 0.00 O ATOM 794 CB TYR A 50 3.214 1.670 8.308 1.00 0.00 C ATOM 795 CG TYR A 50 3.229 3.148 8.615 1.00 0.00 C ATOM 796 CD1 TYR A 50 2.225 3.742 9.357 1.00 0.00 C ATOM 797 CD2 TYR A 50 4.275 3.938 8.162 1.00 0.00 C ATOM 798 CE1 TYR A 50 2.245 5.104 9.634 1.00 0.00 C ATOM 799 CE2 TYR A 50 4.294 5.295 8.425 1.00 0.00 C ATOM 800 CZ TYR A 50 3.290 5.869 9.157 1.00 0.00 C ATOM 801 OH TYR A 50 3.322 7.213 9.405 1.00 0.00 O ATOM 0 H TYR A 50 3.524 -0.742 8.059 1.00 0.00 H new ATOM 0 HA TYR A 50 4.873 1.132 9.583 1.00 0.00 H new ATOM 0 HB2 TYR A 50 3.746 1.495 7.373 1.00 0.00 H new ATOM 0 HB3 TYR A 50 2.184 1.349 8.153 1.00 0.00 H new ATOM 0 HD1 TYR A 50 1.411 3.137 9.728 1.00 0.00 H new ATOM 0 HD2 TYR A 50 5.081 3.490 7.600 1.00 0.00 H new ATOM 0 HE1 TYR A 50 1.454 5.557 10.214 1.00 0.00 H new ATOM 0 HE2 TYR A 50 5.104 5.904 8.052 1.00 0.00 H new ATOM 0 HH TYR A 50 4.125 7.601 9.000 1.00 0.00 H new ATOM 811 N ILE A 51 1.881 0.416 10.764 1.00 0.00 N ATOM 812 CA ILE A 51 1.004 0.572 11.917 1.00 0.00 C ATOM 813 C ILE A 51 1.651 -0.029 13.167 1.00 0.00 C ATOM 814 O ILE A 51 1.395 0.395 14.295 1.00 0.00 O ATOM 815 CB ILE A 51 -0.378 -0.136 11.698 1.00 0.00 C ATOM 816 CG1 ILE A 51 -0.938 0.191 10.311 1.00 0.00 C ATOM 817 CG2 ILE A 51 -1.355 0.290 12.784 1.00 0.00 C ATOM 818 CD1 ILE A 51 -1.025 1.661 9.990 1.00 0.00 C ATOM 0 H ILE A 51 1.501 -0.174 10.023 1.00 0.00 H new ATOM 0 HA ILE A 51 0.843 1.642 12.046 1.00 0.00 H new ATOM 0 HB ILE A 51 -0.234 -1.215 11.758 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -0.314 -0.293 9.560 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -1.934 -0.244 10.226 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -2.313 -0.205 12.626 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -0.958 0.011 13.760 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -1.494 1.370 12.745 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -1.433 1.791 8.988 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -1.675 2.153 10.713 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -0.030 2.103 10.037 1.00 0.00 H new ATOM 830 N GLU A 52 2.441 -1.061 12.954 1.00 0.00 N ATOM 831 CA GLU A 52 3.172 -1.707 14.031 1.00 0.00 C ATOM 832 C GLU A 52 4.153 -0.722 14.694 1.00 0.00 C ATOM 833 O GLU A 52 4.308 -0.738 15.917 1.00 0.00 O ATOM 834 CB GLU A 52 3.913 -2.920 13.474 1.00 0.00 C ATOM 835 CG GLU A 52 4.234 -3.980 14.521 1.00 0.00 C ATOM 836 CD GLU A 52 2.977 -4.590 15.110 1.00 0.00 C ATOM 837 OE1 GLU A 52 2.002 -4.811 14.362 1.00 0.00 O ATOM 838 OE2 GLU A 52 2.978 -4.884 16.323 1.00 0.00 O ATOM 0 H GLU A 52 2.596 -1.476 12.035 1.00 0.00 H new ATOM 0 HA GLU A 52 2.470 -2.035 14.797 1.00 0.00 H new ATOM 0 HB2 GLU A 52 3.310 -3.372 12.686 1.00 0.00 H new ATOM 0 HB3 GLU A 52 4.842 -2.586 13.012 1.00 0.00 H new ATOM 0 HG2 GLU A 52 4.841 -4.764 14.069 1.00 0.00 H new ATOM 0 HG3 GLU A 52 4.830 -3.535 15.318 1.00 0.00 H new ATOM 845 N GLU A 53 4.804 0.096 13.889 1.00 0.00 N ATOM 846 CA GLU A 53 5.852 1.018 14.366 1.00 0.00 C ATOM 847 C GLU A 53 5.473 1.827 15.620 1.00 0.00 C ATOM 848 O GLU A 53 6.127 1.669 16.657 1.00 0.00 O ATOM 849 CB GLU A 53 6.302 1.969 13.255 1.00 0.00 C ATOM 850 CG GLU A 53 6.800 1.255 12.004 1.00 0.00 C ATOM 851 CD GLU A 53 8.038 0.426 12.276 1.00 0.00 C ATOM 852 OE1 GLU A 53 9.098 0.997 12.591 1.00 0.00 O ATOM 853 OE2 GLU A 53 7.960 -0.808 12.130 1.00 0.00 O ATOM 0 H GLU A 53 4.632 0.150 12.885 1.00 0.00 H new ATOM 0 HA GLU A 53 6.677 0.368 14.659 1.00 0.00 H new ATOM 0 HB2 GLU A 53 5.469 2.619 12.985 1.00 0.00 H new ATOM 0 HB3 GLU A 53 7.096 2.611 13.637 1.00 0.00 H new ATOM 0 HG2 GLU A 53 6.011 0.611 11.616 1.00 0.00 H new ATOM 0 HG3 GLU A 53 7.020 1.991 11.230 1.00 0.00 H new ATOM 860 N VAL A 54 4.439 2.693 15.609 1.00 0.00 N ATOM 861 CA VAL A 54 3.643 3.023 14.418 1.00 0.00 C ATOM 862 C VAL A 54 4.109 4.347 13.819 1.00 0.00 C ATOM 863 O VAL A 54 4.245 4.490 12.603 1.00 0.00 O ATOM 864 CB VAL A 54 2.126 3.102 14.740 1.00 0.00 C ATOM 865 CG1 VAL A 54 1.865 3.888 16.028 1.00 0.00 C ATOM 866 CG2 VAL A 54 1.360 3.726 13.576 1.00 0.00 C ATOM 0 H VAL A 54 4.131 3.190 16.445 1.00 0.00 H new ATOM 0 HA VAL A 54 3.793 2.221 13.696 1.00 0.00 H new ATOM 0 HB VAL A 54 1.769 2.083 14.890 1.00 0.00 H new ATOM 0 HG11 VAL A 54 0.793 3.923 16.222 1.00 0.00 H new ATOM 0 HG12 VAL A 54 2.369 3.398 16.861 1.00 0.00 H new ATOM 0 HG13 VAL A 54 2.247 4.903 15.919 1.00 0.00 H new ATOM 0 HG21 VAL A 54 0.299 3.772 13.822 1.00 0.00 H new ATOM 0 HG22 VAL A 54 1.734 4.733 13.392 1.00 0.00 H new ATOM 0 HG23 VAL A 54 1.499 3.119 12.682 1.00 0.00 H new