USER MOD reduce.3.24.130724 H: found=0, std=0, add=350, rem=0, adj=11 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 Set 1.1: A 22 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 50 TYR OH : rot 171:sc= 0.192 USER MOD Single : A 11 GLN :FLIP amide:sc= -0.133 F(o=-0.71,f=-0.13) USER MOD Single : A 13 GLN :FLIP amide:sc= -1.91 F(o=-2.5!,f=-1.9) USER MOD Single : A 17 ASN : amide:sc= -0.902 K(o=-0.9,f=-4.7!) USER MOD Single : A 18 HIS : no HD1:sc= -0.0295 X(o=-0.029,f=-0.031) USER MOD Single : A 21 GLN :FLIP amide:sc= 0 F(o=-0.6,f=0) USER MOD Single : A 23 SER OG : rot 180:sc=-0.00478 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 GLN : amide:sc= -0.251 X(o=-0.25,f=-0.17) USER MOD Single : A 40 LYS NZ :NH3+ -165:sc= -0.0278 (180deg=-0.207) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ -177:sc= 1.15 (180deg=0.996) USER MOD Single : A 47 CYS SG : rot 72:sc= -1.52! USER MOD ----------------------------------------------------------------- ATOM 160 N GLN A 11 -2.005 -1.816 -4.112 1.00 0.00 N ATOM 161 CA GLN A 11 -1.024 -0.927 -3.483 1.00 0.00 C ATOM 162 C GLN A 11 -1.727 0.136 -2.643 1.00 0.00 C ATOM 163 O GLN A 11 -2.723 0.725 -3.069 1.00 0.00 O ATOM 164 CB GLN A 11 -0.121 -0.259 -4.526 1.00 0.00 C ATOM 165 CG GLN A 11 1.036 -1.129 -5.013 1.00 0.00 C ATOM 166 CD GLN A 11 0.589 -2.351 -5.795 1.00 0.00 C ATOM 167 OE1 GLN A 11 0.450 -3.474 -5.114 1.00 0.00 O flip ATOM 168 NE2 GLN A 11 0.381 -2.300 -6.989 1.00 0.00 N flip ATOM 0 HA GLN A 11 -0.396 -1.537 -2.834 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -0.729 0.028 -5.384 1.00 0.00 H new ATOM 0 HB3 GLN A 11 0.285 0.659 -4.102 1.00 0.00 H new ATOM 0 HG2 GLN A 11 1.694 -0.527 -5.640 1.00 0.00 H new ATOM 0 HG3 GLN A 11 1.623 -1.453 -4.154 1.00 0.00 H new ATOM 0 HE21 GLN A 11 0.496 -1.419 -7.490 1.00 0.00 H new ATOM 0 HE22 GLN A 11 0.091 -3.138 -7.492 1.00 0.00 H new ATOM 177 N PHE A 12 -1.177 0.412 -1.476 1.00 0.00 N ATOM 178 CA PHE A 12 -1.755 1.361 -0.547 1.00 0.00 C ATOM 179 C PHE A 12 -0.757 2.436 -0.166 1.00 0.00 C ATOM 180 O PHE A 12 0.401 2.420 -0.578 1.00 0.00 O ATOM 181 CB PHE A 12 -2.226 0.679 0.751 1.00 0.00 C ATOM 182 CG PHE A 12 -3.392 -0.257 0.607 1.00 0.00 C ATOM 183 CD1 PHE A 12 -4.686 0.220 0.604 1.00 0.00 C ATOM 184 CD2 PHE A 12 -3.185 -1.628 0.502 1.00 0.00 C ATOM 185 CE1 PHE A 12 -5.758 -0.649 0.503 1.00 0.00 C ATOM 186 CE2 PHE A 12 -4.254 -2.492 0.396 1.00 0.00 C ATOM 187 CZ PHE A 12 -5.547 -2.004 0.397 1.00 0.00 C ATOM 0 H PHE A 12 -0.313 -0.018 -1.145 1.00 0.00 H new ATOM 0 HA PHE A 12 -2.609 1.802 -1.061 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -1.388 0.124 1.173 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -2.491 1.453 1.471 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -4.864 1.282 0.681 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -2.178 -2.019 0.504 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -6.766 -0.261 0.507 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -4.080 -3.555 0.312 1.00 0.00 H new ATOM 0 HZ PHE A 12 -6.385 -2.681 0.315 1.00 0.00 H new ATOM 197 N GLN A 13 -1.233 3.376 0.643 1.00 0.00 N ATOM 198 CA GLN A 13 -0.416 4.409 1.241 1.00 0.00 C ATOM 199 C GLN A 13 -1.005 4.730 2.590 1.00 0.00 C ATOM 200 O GLN A 13 -2.197 4.469 2.817 1.00 0.00 O ATOM 201 CB GLN A 13 -0.345 5.658 0.361 1.00 0.00 C ATOM 202 CG GLN A 13 -1.704 6.250 0.030 1.00 0.00 C ATOM 203 CD GLN A 13 -1.607 7.463 -0.866 1.00 0.00 C ATOM 204 OE1 GLN A 13 -2.618 7.663 -1.713 1.00 0.00 O flip ATOM 205 NE2 GLN A 13 -0.627 8.215 -0.825 1.00 0.00 N flip ATOM 0 H GLN A 13 -2.218 3.437 0.902 1.00 0.00 H new ATOM 0 HA GLN A 13 0.609 4.053 1.346 1.00 0.00 H new ATOM 0 HB2 GLN A 13 0.257 6.413 0.866 1.00 0.00 H new ATOM 0 HB3 GLN A 13 0.169 5.409 -0.567 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -2.318 5.492 -0.456 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -2.211 6.526 0.955 1.00 0.00 H new ATOM 0 HE21 GLN A 13 0.129 8.032 -0.165 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -0.574 9.018 -1.451 1.00 0.00 H new ATOM 214 N VAL A 14 -0.199 5.282 3.487 1.00 0.00 N ATOM 215 CA VAL A 14 -0.691 5.605 4.820 1.00 0.00 C ATOM 216 C VAL A 14 -1.073 7.074 4.884 1.00 0.00 C ATOM 217 O VAL A 14 -0.278 7.949 4.546 1.00 0.00 O ATOM 218 CB VAL A 14 0.370 5.296 5.910 1.00 0.00 C ATOM 219 CG1 VAL A 14 -0.183 5.627 7.295 1.00 0.00 C ATOM 220 CG2 VAL A 14 0.778 3.831 5.837 1.00 0.00 C ATOM 0 H VAL A 14 0.781 5.512 3.321 1.00 0.00 H new ATOM 0 HA VAL A 14 -1.566 4.984 5.014 1.00 0.00 H new ATOM 0 HB VAL A 14 1.250 5.914 5.733 1.00 0.00 H new ATOM 0 HG11 VAL A 14 0.571 5.406 8.050 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -0.442 6.685 7.340 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -1.073 5.027 7.484 1.00 0.00 H new ATOM 0 HG21 VAL A 14 1.523 3.622 6.605 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -0.097 3.201 5.999 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.201 3.619 4.855 1.00 0.00 H new ATOM 230 N VAL A 15 -2.303 7.334 5.300 1.00 0.00 N ATOM 231 CA VAL A 15 -2.790 8.690 5.416 1.00 0.00 C ATOM 232 C VAL A 15 -3.118 8.985 6.878 1.00 0.00 C ATOM 233 O VAL A 15 -3.390 8.085 7.658 1.00 0.00 O ATOM 234 CB VAL A 15 -4.034 8.938 4.537 1.00 0.00 C ATOM 235 CG1 VAL A 15 -3.652 8.831 3.068 1.00 0.00 C ATOM 236 CG2 VAL A 15 -5.152 7.956 4.868 1.00 0.00 C ATOM 0 H VAL A 15 -2.980 6.618 5.562 1.00 0.00 H new ATOM 0 HA VAL A 15 -2.006 9.360 5.063 1.00 0.00 H new ATOM 0 HB VAL A 15 -4.405 9.942 4.742 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -4.532 9.007 2.449 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -2.890 9.575 2.835 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -3.259 7.834 2.866 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -6.014 8.158 4.232 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -4.804 6.937 4.696 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -5.439 8.070 5.913 1.00 0.00 H new ATOM 246 N VAL A 16 -3.100 10.253 7.238 1.00 0.00 N ATOM 247 CA VAL A 16 -3.389 10.663 8.591 1.00 0.00 C ATOM 248 C VAL A 16 -4.553 11.643 8.621 1.00 0.00 C ATOM 249 O VAL A 16 -4.654 12.532 7.793 1.00 0.00 O ATOM 250 CB VAL A 16 -2.144 11.261 9.284 1.00 0.00 C ATOM 251 CG1 VAL A 16 -1.739 12.583 8.677 1.00 0.00 C ATOM 252 CG2 VAL A 16 -2.374 11.401 10.792 1.00 0.00 C ATOM 0 H VAL A 16 -2.886 11.021 6.602 1.00 0.00 H new ATOM 0 HA VAL A 16 -3.676 9.773 9.151 1.00 0.00 H new ATOM 0 HB VAL A 16 -1.320 10.566 9.123 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.860 12.967 9.195 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -1.506 12.443 7.621 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -2.558 13.295 8.776 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -1.484 11.824 11.258 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -3.225 12.059 10.971 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -2.577 10.420 11.222 1.00 0.00 H new ATOM 262 N ASN A 17 -5.463 11.432 9.564 1.00 0.00 N ATOM 263 CA ASN A 17 -6.630 12.291 9.724 1.00 0.00 C ATOM 264 C ASN A 17 -6.265 13.493 10.585 1.00 0.00 C ATOM 265 O ASN A 17 -5.172 13.533 11.142 1.00 0.00 O ATOM 266 CB ASN A 17 -7.758 11.466 10.362 1.00 0.00 C ATOM 267 CG ASN A 17 -9.093 12.191 10.373 1.00 0.00 C ATOM 268 OD1 ASN A 17 -9.407 12.898 11.328 1.00 0.00 O ATOM 269 ND2 ASN A 17 -9.880 12.024 9.320 1.00 0.00 N ATOM 0 H ASN A 17 -5.414 10.666 10.235 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.969 12.665 8.758 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -7.866 10.527 9.819 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -7.481 11.212 11.385 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -10.786 12.492 9.281 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -9.580 11.428 8.549 1.00 0.00 H new ATOM 276 N HIS A 18 -7.167 14.448 10.722 1.00 0.00 N ATOM 277 CA HIS A 18 -6.908 15.641 11.534 1.00 0.00 C ATOM 278 C HIS A 18 -6.824 15.286 13.031 1.00 0.00 C ATOM 279 O HIS A 18 -6.400 16.097 13.852 1.00 0.00 O ATOM 280 CB HIS A 18 -8.018 16.682 11.293 1.00 0.00 C ATOM 281 CG HIS A 18 -7.755 18.018 11.947 1.00 0.00 C ATOM 282 ND1 HIS A 18 -8.584 18.550 12.926 1.00 0.00 N ATOM 283 CD2 HIS A 18 -6.752 18.905 11.785 1.00 0.00 C ATOM 284 CE1 HIS A 18 -8.106 19.711 13.312 1.00 0.00 C ATOM 285 NE2 HIS A 18 -6.999 19.959 12.644 1.00 0.00 N ATOM 0 H HIS A 18 -8.088 14.428 10.284 1.00 0.00 H new ATOM 0 HA HIS A 18 -5.947 16.061 11.236 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -8.137 16.831 10.220 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -8.962 16.285 11.666 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -5.914 18.810 11.111 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -8.549 20.357 14.056 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -6.419 20.792 12.744 1.00 0.00 H new ATOM 294 N GLU A 19 -7.199 14.039 13.363 1.00 0.00 N ATOM 295 CA GLU A 19 -7.105 13.546 14.728 1.00 0.00 C ATOM 296 C GLU A 19 -5.745 12.915 14.902 1.00 0.00 C ATOM 297 O GLU A 19 -5.425 12.332 15.945 1.00 0.00 O ATOM 298 CB GLU A 19 -8.188 12.504 15.020 1.00 0.00 C ATOM 299 CG GLU A 19 -9.605 13.013 14.820 1.00 0.00 C ATOM 300 CD GLU A 19 -10.626 11.929 15.111 1.00 0.00 C ATOM 301 OE1 GLU A 19 -10.933 11.130 14.201 1.00 0.00 O ATOM 302 OE2 GLU A 19 -11.131 11.863 16.254 1.00 0.00 O ATOM 0 H GLU A 19 -7.569 13.361 12.697 1.00 0.00 H new ATOM 0 HA GLU A 19 -7.246 14.377 15.420 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -8.029 11.639 14.375 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -8.078 12.159 16.048 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -9.782 13.867 15.473 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -9.726 13.364 13.795 1.00 0.00 H new ATOM 309 N GLU A 20 -4.951 13.025 13.843 1.00 0.00 N ATOM 310 CA GLU A 20 -3.628 12.439 13.781 1.00 0.00 C ATOM 311 C GLU A 20 -3.702 10.931 13.919 1.00 0.00 C ATOM 312 O GLU A 20 -2.827 10.302 14.513 1.00 0.00 O ATOM 313 CB GLU A 20 -2.723 13.052 14.843 1.00 0.00 C ATOM 314 CG GLU A 20 -2.553 14.554 14.700 1.00 0.00 C ATOM 315 CD GLU A 20 -2.042 14.948 13.335 1.00 0.00 C ATOM 316 OE1 GLU A 20 -0.833 14.812 13.074 1.00 0.00 O ATOM 317 OE2 GLU A 20 -2.857 15.393 12.480 1.00 0.00 O ATOM 0 H GLU A 20 -5.216 13.530 12.997 1.00 0.00 H new ATOM 0 HA GLU A 20 -3.195 12.660 12.805 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -3.133 12.833 15.829 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -1.743 12.577 14.792 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -3.509 15.044 14.882 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -1.861 14.913 15.462 1.00 0.00 H new ATOM 324 N GLN A 21 -4.743 10.343 13.334 1.00 0.00 N ATOM 325 CA GLN A 21 -4.880 8.902 13.324 1.00 0.00 C ATOM 326 C GLN A 21 -4.597 8.385 11.945 1.00 0.00 C ATOM 327 O GLN A 21 -5.010 8.971 10.941 1.00 0.00 O ATOM 328 CB GLN A 21 -6.270 8.470 13.776 1.00 0.00 C ATOM 329 CG GLN A 21 -6.442 6.973 13.881 1.00 0.00 C ATOM 330 CD GLN A 21 -7.803 6.539 14.403 1.00 0.00 C ATOM 331 OE1 GLN A 21 -8.832 7.305 14.107 1.00 0.00 O flip ATOM 332 NE2 GLN A 21 -7.914 5.498 15.073 1.00 0.00 N flip ATOM 0 H GLN A 21 -5.497 10.845 12.865 1.00 0.00 H new ATOM 0 HA GLN A 21 -4.162 8.482 14.028 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -6.482 8.919 14.746 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -7.007 8.862 13.076 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -6.284 6.530 12.898 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -5.669 6.575 14.538 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -7.090 4.934 15.279 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -8.830 5.208 15.417 1.00 0.00 H new ATOM 341 N TYR A 22 -3.865 7.279 11.866 1.00 0.00 N ATOM 342 CA TYR A 22 -3.416 6.743 10.590 1.00 0.00 C ATOM 343 C TYR A 22 -4.385 5.721 10.035 1.00 0.00 C ATOM 344 O TYR A 22 -4.952 4.888 10.758 1.00 0.00 O ATOM 345 CB TYR A 22 -2.015 6.145 10.729 1.00 0.00 C ATOM 346 CG TYR A 22 -0.956 7.176 11.073 1.00 0.00 C ATOM 347 CD1 TYR A 22 -0.356 7.918 10.065 1.00 0.00 C ATOM 348 CD2 TYR A 22 -0.550 7.393 12.376 1.00 0.00 C ATOM 349 CE1 TYR A 22 0.608 8.861 10.351 1.00 0.00 C ATOM 350 CE2 TYR A 22 0.411 8.335 12.672 1.00 0.00 C ATOM 351 CZ TYR A 22 0.987 9.074 11.653 1.00 0.00 C ATOM 352 OH TYR A 22 1.949 10.019 11.926 1.00 0.00 O ATOM 0 H TYR A 22 -3.570 6.735 12.677 1.00 0.00 H new ATOM 0 HA TYR A 22 -3.377 7.568 9.879 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -2.030 5.377 11.502 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -1.743 5.652 9.796 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -0.650 7.754 9.039 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -0.993 6.816 13.174 1.00 0.00 H new ATOM 0 HE1 TYR A 22 1.063 9.430 9.554 1.00 0.00 H new ATOM 0 HE2 TYR A 22 0.714 8.496 13.696 1.00 0.00 H new ATOM 0 HH TYR A 22 2.108 10.054 12.892 1.00 0.00 H new ATOM 362 N SER A 23 -4.573 5.808 8.723 1.00 0.00 N ATOM 363 CA SER A 23 -5.415 4.884 7.974 1.00 0.00 C ATOM 364 C SER A 23 -4.708 4.564 6.653 1.00 0.00 C ATOM 365 O SER A 23 -3.699 5.190 6.323 1.00 0.00 O ATOM 366 CB SER A 23 -6.787 5.532 7.716 1.00 0.00 C ATOM 367 OG SER A 23 -7.694 4.602 7.132 1.00 0.00 O ATOM 0 H SER A 23 -4.141 6.529 8.145 1.00 0.00 H new ATOM 0 HA SER A 23 -5.576 3.964 8.535 1.00 0.00 H new ATOM 0 HB2 SER A 23 -7.198 5.905 8.654 1.00 0.00 H new ATOM 0 HB3 SER A 23 -6.668 6.391 7.056 1.00 0.00 H new ATOM 0 HG SER A 23 -8.558 5.039 6.980 1.00 0.00 H new ATOM 373 N ILE A 24 -5.224 3.611 5.902 1.00 0.00 N ATOM 374 CA ILE A 24 -4.613 3.257 4.632 1.00 0.00 C ATOM 375 C ILE A 24 -5.570 3.512 3.478 1.00 0.00 C ATOM 376 O ILE A 24 -6.793 3.366 3.615 1.00 0.00 O ATOM 377 CB ILE A 24 -4.145 1.783 4.601 1.00 0.00 C ATOM 378 CG1 ILE A 24 -5.327 0.812 4.685 1.00 0.00 C ATOM 379 CG2 ILE A 24 -3.162 1.552 5.735 1.00 0.00 C ATOM 380 CD1 ILE A 24 -4.915 -0.637 4.575 1.00 0.00 C ATOM 0 H ILE A 24 -6.056 3.072 6.144 1.00 0.00 H new ATOM 0 HA ILE A 24 -3.735 3.893 4.520 1.00 0.00 H new ATOM 0 HB ILE A 24 -3.651 1.590 3.649 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -5.848 0.964 5.630 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -6.036 1.043 3.890 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -2.827 0.515 5.720 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -2.304 2.212 5.613 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -3.649 1.763 6.687 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -5.798 -1.272 4.642 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -4.420 -0.803 3.618 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -4.229 -0.883 5.386 1.00 0.00 H new ATOM 392 N TRP A 25 -5.017 3.939 2.382 1.00 0.00 N ATOM 393 CA TRP A 25 -5.791 4.233 1.200 1.00 0.00 C ATOM 394 C TRP A 25 -4.997 3.812 -0.041 1.00 0.00 C ATOM 395 O TRP A 25 -3.779 3.987 -0.068 1.00 0.00 O ATOM 396 CB TRP A 25 -6.103 5.736 1.166 1.00 0.00 C ATOM 397 CG TRP A 25 -7.120 6.118 0.146 1.00 0.00 C ATOM 398 CD1 TRP A 25 -6.887 6.699 -1.063 1.00 0.00 C ATOM 399 CD2 TRP A 25 -8.535 5.967 0.256 1.00 0.00 C ATOM 400 NE1 TRP A 25 -8.079 6.907 -1.723 1.00 0.00 N ATOM 401 CE2 TRP A 25 -9.094 6.462 -0.938 1.00 0.00 C ATOM 402 CE3 TRP A 25 -9.395 5.438 1.230 1.00 0.00 C ATOM 403 CZ2 TRP A 25 -10.471 6.458 -1.174 1.00 0.00 C ATOM 404 CZ3 TRP A 25 -10.763 5.442 0.988 1.00 0.00 C ATOM 405 CH2 TRP A 25 -11.279 5.957 -0.208 1.00 0.00 C ATOM 0 H TRP A 25 -4.015 4.096 2.276 1.00 0.00 H new ATOM 0 HA TRP A 25 -6.731 3.681 1.214 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -6.455 6.047 2.150 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -5.182 6.284 0.969 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -5.912 6.959 -1.448 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -8.182 7.326 -2.647 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -9.001 5.035 2.151 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -10.879 6.842 -2.097 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -11.437 5.043 1.731 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -12.348 5.955 -0.364 1.00 0.00 H new ATOM 416 N PRO A 26 -5.652 3.223 -1.059 1.00 0.00 N ATOM 417 CA PRO A 26 -4.980 2.831 -2.302 1.00 0.00 C ATOM 418 C PRO A 26 -4.278 4.033 -2.928 1.00 0.00 C ATOM 419 O PRO A 26 -4.909 5.066 -3.168 1.00 0.00 O ATOM 420 CB PRO A 26 -6.135 2.346 -3.204 1.00 0.00 C ATOM 421 CG PRO A 26 -7.379 2.832 -2.543 1.00 0.00 C ATOM 422 CD PRO A 26 -7.076 2.875 -1.077 1.00 0.00 C ATOM 0 HA PRO A 26 -4.214 2.071 -2.151 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -6.042 2.749 -4.213 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -6.135 1.260 -3.293 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -7.658 3.819 -2.913 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -8.217 2.166 -2.749 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -7.682 3.618 -0.559 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -7.266 1.916 -0.595 1.00 0.00 H new ATOM 430 N GLU A 27 -2.982 3.881 -3.195 1.00 0.00 N ATOM 431 CA GLU A 27 -2.147 5.020 -3.584 1.00 0.00 C ATOM 432 C GLU A 27 -2.524 5.553 -4.951 1.00 0.00 C ATOM 433 O GLU A 27 -2.341 6.746 -5.248 1.00 0.00 O ATOM 434 CB GLU A 27 -0.678 4.626 -3.548 1.00 0.00 C ATOM 435 CG GLU A 27 -0.294 3.655 -4.654 1.00 0.00 C ATOM 436 CD GLU A 27 1.195 3.648 -4.929 1.00 0.00 C ATOM 437 OE1 GLU A 27 1.705 4.673 -5.426 1.00 0.00 O ATOM 438 OE2 GLU A 27 1.857 2.629 -4.649 1.00 0.00 O ATOM 0 H GLU A 27 -2.489 2.989 -3.150 1.00 0.00 H new ATOM 0 HA GLU A 27 -2.319 5.822 -2.866 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -0.065 5.523 -3.631 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -0.452 4.175 -2.582 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -0.614 2.650 -4.378 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -0.827 3.920 -5.567 1.00 0.00 H new ATOM 445 N TYR A 28 -3.068 4.689 -5.783 1.00 0.00 N ATOM 446 CA TYR A 28 -3.447 5.036 -7.144 1.00 0.00 C ATOM 447 C TYR A 28 -4.796 5.738 -7.184 1.00 0.00 C ATOM 448 O TYR A 28 -5.199 6.272 -8.217 1.00 0.00 O ATOM 449 CB TYR A 28 -3.443 3.790 -8.018 1.00 0.00 C ATOM 450 CG TYR A 28 -4.269 2.633 -7.495 1.00 0.00 C ATOM 451 CD1 TYR A 28 -3.836 1.857 -6.429 1.00 0.00 C ATOM 452 CD2 TYR A 28 -5.502 2.313 -8.061 1.00 0.00 C ATOM 453 CE1 TYR A 28 -4.585 0.803 -5.941 1.00 0.00 C ATOM 454 CE2 TYR A 28 -6.246 1.269 -7.595 1.00 0.00 C ATOM 455 CZ TYR A 28 -5.790 0.507 -6.547 1.00 0.00 C ATOM 456 OH TYR A 28 -6.542 -0.544 -6.063 1.00 0.00 O ATOM 0 H TYR A 28 -3.262 3.719 -5.536 1.00 0.00 H new ATOM 0 HA TYR A 28 -2.712 5.738 -7.539 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -3.810 4.059 -9.008 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -2.413 3.454 -8.140 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -2.886 2.083 -5.967 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -5.876 2.903 -8.885 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -4.234 0.222 -5.101 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -7.198 1.041 -8.052 1.00 0.00 H new ATOM 0 HH TYR A 28 -7.363 -0.629 -6.591 1.00 0.00 H new ATOM 466 N LYS A 29 -5.517 5.691 -6.074 1.00 0.00 N ATOM 467 CA LYS A 29 -6.788 6.394 -5.975 1.00 0.00 C ATOM 468 C LYS A 29 -6.588 7.739 -5.275 1.00 0.00 C ATOM 469 O LYS A 29 -5.606 7.940 -4.569 1.00 0.00 O ATOM 470 CB LYS A 29 -7.814 5.547 -5.234 1.00 0.00 C ATOM 471 CG LYS A 29 -8.292 4.359 -6.032 1.00 0.00 C ATOM 472 CD LYS A 29 -9.458 3.651 -5.354 1.00 0.00 C ATOM 473 CE LYS A 29 -9.946 2.477 -6.177 1.00 0.00 C ATOM 474 NZ LYS A 29 -11.116 1.801 -5.544 1.00 0.00 N ATOM 0 H LYS A 29 -5.247 5.178 -5.235 1.00 0.00 H new ATOM 0 HA LYS A 29 -7.167 6.577 -6.981 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -7.379 5.196 -4.298 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -8.670 6.170 -4.974 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.595 4.688 -7.026 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -7.469 3.657 -6.166 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -9.151 3.303 -4.368 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -10.275 4.356 -5.203 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -10.222 2.822 -7.174 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -9.135 1.759 -6.301 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -11.419 1.003 -6.138 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -10.846 1.449 -4.603 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -11.899 2.479 -5.449 1.00 0.00 H new ATOM 488 N GLU A 30 -7.535 8.647 -5.501 1.00 0.00 N ATOM 489 CA GLU A 30 -7.444 9.992 -4.956 1.00 0.00 C ATOM 490 C GLU A 30 -7.813 9.991 -3.468 1.00 0.00 C ATOM 491 O GLU A 30 -8.835 9.435 -3.072 1.00 0.00 O ATOM 492 CB GLU A 30 -8.397 10.887 -5.726 1.00 0.00 C ATOM 493 CG GLU A 30 -8.296 12.356 -5.371 1.00 0.00 C ATOM 494 CD GLU A 30 -9.318 13.192 -6.100 1.00 0.00 C ATOM 495 OE1 GLU A 30 -9.250 13.265 -7.337 1.00 0.00 O ATOM 496 OE2 GLU A 30 -10.205 13.768 -5.433 1.00 0.00 O ATOM 0 H GLU A 30 -8.372 8.472 -6.058 1.00 0.00 H new ATOM 0 HA GLU A 30 -6.423 10.360 -5.053 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -8.206 10.769 -6.793 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -9.418 10.551 -5.546 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -8.430 12.478 -4.296 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -7.296 12.718 -5.611 1.00 0.00 H new ATOM 503 N ILE A 31 -6.962 10.597 -2.649 1.00 0.00 N ATOM 504 CA ILE A 31 -7.213 10.717 -1.218 1.00 0.00 C ATOM 505 C ILE A 31 -8.339 11.722 -0.962 1.00 0.00 C ATOM 506 O ILE A 31 -8.296 12.845 -1.451 1.00 0.00 O ATOM 507 CB ILE A 31 -5.935 11.184 -0.465 1.00 0.00 C ATOM 508 CG1 ILE A 31 -4.792 10.192 -0.689 1.00 0.00 C ATOM 509 CG2 ILE A 31 -6.214 11.359 1.022 1.00 0.00 C ATOM 510 CD1 ILE A 31 -3.492 10.659 -0.067 1.00 0.00 C ATOM 0 H ILE A 31 -6.084 11.017 -2.955 1.00 0.00 H new ATOM 0 HA ILE A 31 -7.503 9.734 -0.847 1.00 0.00 H new ATOM 0 HB ILE A 31 -5.636 12.152 -0.866 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -5.066 9.225 -0.268 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -4.647 10.044 -1.759 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -5.305 11.686 1.527 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -6.995 12.107 1.160 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -6.542 10.409 1.445 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -2.713 9.920 -0.254 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -3.200 11.613 -0.506 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -3.626 10.781 1.008 1.00 0.00 H new ATOM 522 N PRO A 32 -9.368 11.319 -0.184 1.00 0.00 N ATOM 523 CA PRO A 32 -10.486 12.211 0.171 1.00 0.00 C ATOM 524 C PRO A 32 -10.020 13.448 0.934 1.00 0.00 C ATOM 525 O PRO A 32 -8.948 13.469 1.553 1.00 0.00 O ATOM 526 CB PRO A 32 -11.371 11.343 1.063 1.00 0.00 C ATOM 527 CG PRO A 32 -11.003 9.942 0.720 1.00 0.00 C ATOM 528 CD PRO A 32 -9.547 9.974 0.385 1.00 0.00 C ATOM 0 HA PRO A 32 -10.995 12.592 -0.714 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -11.194 11.551 2.118 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -12.428 11.531 0.874 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -11.197 9.271 1.557 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -11.590 9.579 -0.123 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -8.926 9.824 1.268 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -9.280 9.195 -0.329 1.00 0.00 H new ATOM 536 N GLN A 33 -10.828 14.496 0.886 1.00 0.00 N ATOM 537 CA GLN A 33 -10.502 15.745 1.549 1.00 0.00 C ATOM 538 C GLN A 33 -10.649 15.587 3.059 1.00 0.00 C ATOM 539 O GLN A 33 -11.743 15.424 3.571 1.00 0.00 O ATOM 540 CB GLN A 33 -11.420 16.863 1.050 1.00 0.00 C ATOM 541 CG GLN A 33 -11.098 18.242 1.591 1.00 0.00 C ATOM 542 CD GLN A 33 -9.669 18.646 1.381 1.00 0.00 C ATOM 543 OE1 GLN A 33 -9.309 19.184 0.335 1.00 0.00 O ATOM 544 NE2 GLN A 33 -8.853 18.434 2.409 1.00 0.00 N ATOM 0 H GLN A 33 -11.720 14.504 0.391 1.00 0.00 H new ATOM 0 HA GLN A 33 -9.470 16.007 1.317 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -11.371 16.895 -0.038 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -12.448 16.615 1.316 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -11.749 18.973 1.111 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -11.322 18.267 2.657 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -9.204 17.983 3.254 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -7.876 18.722 2.353 1.00 0.00 H new ATOM 553 N GLY A 34 -9.515 15.601 3.749 1.00 0.00 N ATOM 554 CA GLY A 34 -9.522 15.415 5.181 1.00 0.00 C ATOM 555 C GLY A 34 -8.401 14.521 5.650 1.00 0.00 C ATOM 556 O GLY A 34 -8.054 14.485 6.832 1.00 0.00 O ATOM 0 H GLY A 34 -8.591 15.738 3.339 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -9.439 16.385 5.671 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -10.477 14.985 5.484 1.00 0.00 H new ATOM 560 N TRP A 35 -7.817 13.778 4.711 1.00 0.00 N ATOM 561 CA TRP A 35 -6.689 12.911 5.012 1.00 0.00 C ATOM 562 C TRP A 35 -5.397 13.492 4.444 1.00 0.00 C ATOM 563 O TRP A 35 -5.392 14.042 3.344 1.00 0.00 O ATOM 564 CB TRP A 35 -6.917 11.515 4.434 1.00 0.00 C ATOM 565 CG TRP A 35 -8.152 10.835 4.950 1.00 0.00 C ATOM 566 CD1 TRP A 35 -9.382 10.855 4.364 1.00 0.00 C ATOM 567 CD2 TRP A 35 -8.265 10.036 6.126 1.00 0.00 C ATOM 568 NE1 TRP A 35 -10.266 10.122 5.128 1.00 0.00 N ATOM 569 CE2 TRP A 35 -9.597 9.603 6.197 1.00 0.00 C ATOM 570 CE3 TRP A 35 -7.376 9.642 7.108 1.00 0.00 C ATOM 571 CZ2 TRP A 35 -10.063 8.791 7.240 1.00 0.00 C ATOM 572 CZ3 TRP A 35 -7.822 8.827 8.142 1.00 0.00 C ATOM 573 CH2 TRP A 35 -9.165 8.416 8.198 1.00 0.00 C ATOM 0 H TRP A 35 -8.111 13.762 3.734 1.00 0.00 H new ATOM 0 HA TRP A 35 -6.600 12.839 6.096 1.00 0.00 H new ATOM 0 HB2 TRP A 35 -6.982 11.589 3.348 1.00 0.00 H new ATOM 0 HB3 TRP A 35 -6.051 10.893 4.660 1.00 0.00 H new ATOM 0 HD1 TRP A 35 -9.627 11.365 3.444 1.00 0.00 H new ATOM 0 HE1 TRP A 35 -11.257 9.990 4.927 1.00 0.00 H new ATOM 0 HE3 TRP A 35 -6.346 9.964 7.072 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 -11.094 8.474 7.284 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 -7.131 8.507 8.908 1.00 0.00 H new ATOM 0 HH2 TRP A 35 -9.493 7.791 9.015 1.00 0.00 H new ATOM 584 N ARG A 36 -4.311 13.376 5.198 1.00 0.00 N ATOM 585 CA ARG A 36 -3.012 13.863 4.734 1.00 0.00 C ATOM 586 C ARG A 36 -2.109 12.661 4.457 1.00 0.00 C ATOM 587 O ARG A 36 -2.085 11.719 5.233 1.00 0.00 O ATOM 588 CB ARG A 36 -2.345 14.761 5.774 1.00 0.00 C ATOM 589 CG ARG A 36 -1.095 15.468 5.276 1.00 0.00 C ATOM 590 CD ARG A 36 -1.448 16.634 4.373 1.00 0.00 C ATOM 591 NE ARG A 36 -2.047 17.741 5.110 1.00 0.00 N ATOM 592 CZ ARG A 36 -3.166 18.381 4.764 1.00 0.00 C ATOM 593 NH1 ARG A 36 -3.846 17.968 3.681 1.00 0.00 N ATOM 594 NH2 ARG A 36 -3.624 19.375 5.498 1.00 0.00 N ATOM 0 H ARG A 36 -4.300 12.953 6.126 1.00 0.00 H new ATOM 0 HA ARG A 36 -3.166 14.451 3.829 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -3.064 15.510 6.106 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -2.086 14.159 6.645 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -0.513 15.826 6.126 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -0.466 14.762 4.734 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -0.549 16.983 3.865 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -2.140 16.297 3.601 1.00 0.00 H new ATOM 0 HE ARG A 36 -1.573 18.051 5.958 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -3.505 17.176 3.136 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -4.703 18.447 3.404 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -3.122 19.661 6.339 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -4.480 19.858 5.225 1.00 0.00 H new ATOM 608 N ALA A 37 -1.383 12.695 3.351 1.00 0.00 N ATOM 609 CA ALA A 37 -0.436 11.645 3.049 1.00 0.00 C ATOM 610 C ALA A 37 0.743 11.719 4.006 1.00 0.00 C ATOM 611 O ALA A 37 1.457 12.724 4.034 1.00 0.00 O ATOM 612 CB ALA A 37 0.032 11.748 1.612 1.00 0.00 C ATOM 0 H ALA A 37 -1.434 13.437 2.653 1.00 0.00 H new ATOM 0 HA ALA A 37 -0.928 10.680 3.175 1.00 0.00 H new ATOM 0 HB1 ALA A 37 0.744 10.950 1.403 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -0.824 11.655 0.943 1.00 0.00 H new ATOM 0 HB3 ALA A 37 0.513 12.713 1.454 1.00 0.00 H new ATOM 618 N ALA A 38 0.942 10.662 4.780 1.00 0.00 N ATOM 619 CA ALA A 38 1.977 10.652 5.797 1.00 0.00 C ATOM 620 C ALA A 38 2.220 9.250 6.334 1.00 0.00 C ATOM 621 O ALA A 38 1.564 8.788 7.263 1.00 0.00 O ATOM 622 CB ALA A 38 1.625 11.578 6.949 1.00 0.00 C ATOM 0 H ALA A 38 0.399 9.801 4.721 1.00 0.00 H new ATOM 0 HA ALA A 38 2.890 11.007 5.320 1.00 0.00 H new ATOM 0 HB1 ALA A 38 2.419 11.549 7.695 1.00 0.00 H new ATOM 0 HB2 ALA A 38 1.514 12.596 6.576 1.00 0.00 H new ATOM 0 HB3 ALA A 38 0.689 11.254 7.403 1.00 0.00 H new ATOM 628 N GLY A 39 3.165 8.563 5.709 1.00 0.00 N ATOM 629 CA GLY A 39 3.537 7.256 6.213 1.00 0.00 C ATOM 630 C GLY A 39 4.348 6.456 5.203 1.00 0.00 C ATOM 631 O GLY A 39 5.416 6.884 4.764 1.00 0.00 O ATOM 0 H GLY A 39 3.671 8.877 4.881 1.00 0.00 H new ATOM 0 HA2 GLY A 39 4.116 7.374 7.129 1.00 0.00 H new ATOM 0 HA3 GLY A 39 2.637 6.700 6.474 1.00 0.00 H new ATOM 635 N LYS A 40 3.815 5.294 4.858 1.00 0.00 N ATOM 636 CA LYS A 40 4.523 4.371 3.982 1.00 0.00 C ATOM 637 C LYS A 40 3.602 3.941 2.841 1.00 0.00 C ATOM 638 O LYS A 40 2.436 3.677 3.043 1.00 0.00 O ATOM 639 CB LYS A 40 4.976 3.167 4.801 1.00 0.00 C ATOM 640 CG LYS A 40 5.710 2.094 3.985 1.00 0.00 C ATOM 641 CD LYS A 40 6.992 2.644 3.411 1.00 0.00 C ATOM 642 CE LYS A 40 7.823 1.551 2.771 1.00 0.00 C ATOM 643 NZ LYS A 40 8.372 0.600 3.779 1.00 0.00 N ATOM 0 H LYS A 40 2.900 4.968 5.169 1.00 0.00 H new ATOM 0 HA LYS A 40 5.399 4.854 3.549 1.00 0.00 H new ATOM 0 HB2 LYS A 40 5.631 3.511 5.601 1.00 0.00 H new ATOM 0 HB3 LYS A 40 4.105 2.715 5.275 1.00 0.00 H new ATOM 0 HG2 LYS A 40 5.929 1.235 4.619 1.00 0.00 H new ATOM 0 HG3 LYS A 40 5.067 1.740 3.179 1.00 0.00 H new ATOM 0 HD2 LYS A 40 6.762 3.410 2.670 1.00 0.00 H new ATOM 0 HD3 LYS A 40 7.568 3.127 4.200 1.00 0.00 H new ATOM 0 HE2 LYS A 40 7.211 1.004 2.053 1.00 0.00 H new ATOM 0 HE3 LYS A 40 8.644 2.001 2.213 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 9.126 0.031 3.345 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 8.760 1.133 4.584 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 7.613 -0.028 4.113 1.00 0.00 H new ATOM 657 N SER A 41 4.170 3.893 1.649 1.00 0.00 N ATOM 658 CA SER A 41 3.416 3.452 0.491 1.00 0.00 C ATOM 659 C SER A 41 3.911 2.086 0.037 1.00 0.00 C ATOM 660 O SER A 41 5.113 1.809 0.069 1.00 0.00 O ATOM 661 CB SER A 41 3.540 4.480 -0.641 1.00 0.00 C ATOM 662 OG SER A 41 4.889 4.856 -0.850 1.00 0.00 O ATOM 0 H SER A 41 5.139 4.151 1.459 1.00 0.00 H new ATOM 0 HA SER A 41 2.364 3.365 0.761 1.00 0.00 H new ATOM 0 HB2 SER A 41 3.130 4.062 -1.561 1.00 0.00 H new ATOM 0 HB3 SER A 41 2.948 5.363 -0.400 1.00 0.00 H new ATOM 0 HG SER A 41 4.937 5.510 -1.578 1.00 0.00 H new ATOM 668 N GLY A 42 2.980 1.229 -0.360 1.00 0.00 N ATOM 669 CA GLY A 42 3.366 -0.092 -0.810 1.00 0.00 C ATOM 670 C GLY A 42 2.247 -1.099 -0.600 1.00 0.00 C ATOM 671 O GLY A 42 1.081 -0.798 -0.812 1.00 0.00 O ATOM 0 H GLY A 42 1.978 1.421 -0.379 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.631 -0.055 -1.867 1.00 0.00 H new ATOM 0 HA3 GLY A 42 4.255 -0.416 -0.270 1.00 0.00 H new ATOM 675 N LEU A 43 2.633 -2.306 -0.198 1.00 0.00 N ATOM 676 CA LEU A 43 1.666 -3.382 -0.004 1.00 0.00 C ATOM 677 C LEU A 43 0.945 -3.230 1.332 1.00 0.00 C ATOM 678 O LEU A 43 1.270 -2.340 2.130 1.00 0.00 O ATOM 679 CB LEU A 43 2.387 -4.745 -0.059 1.00 0.00 C ATOM 680 CG LEU A 43 3.018 -5.117 -1.410 1.00 0.00 C ATOM 681 CD1 LEU A 43 2.059 -4.823 -2.555 1.00 0.00 C ATOM 682 CD2 LEU A 43 4.334 -4.380 -1.610 1.00 0.00 C ATOM 0 H LEU A 43 3.600 -2.563 -0.001 1.00 0.00 H new ATOM 0 HA LEU A 43 0.925 -3.329 -0.801 1.00 0.00 H new ATOM 0 HB2 LEU A 43 3.170 -4.751 0.699 1.00 0.00 H new ATOM 0 HB3 LEU A 43 1.674 -5.523 0.213 1.00 0.00 H new ATOM 0 HG LEU A 43 3.223 -6.188 -1.405 1.00 0.00 H new ATOM 0 HD11 LEU A 43 2.528 -5.094 -3.501 1.00 0.00 H new ATOM 0 HD12 LEU A 43 1.146 -5.403 -2.423 1.00 0.00 H new ATOM 0 HD13 LEU A 43 1.816 -3.760 -2.562 1.00 0.00 H new ATOM 0 HD21 LEU A 43 4.764 -4.658 -2.572 1.00 0.00 H new ATOM 0 HD22 LEU A 43 4.156 -3.305 -1.589 1.00 0.00 H new ATOM 0 HD23 LEU A 43 5.026 -4.649 -0.812 1.00 0.00 H new ATOM 694 N LYS A 44 -0.029 -4.108 1.562 1.00 0.00 N ATOM 695 CA LYS A 44 -0.806 -4.120 2.796 1.00 0.00 C ATOM 696 C LYS A 44 0.129 -4.248 3.998 1.00 0.00 C ATOM 697 O LYS A 44 0.019 -3.505 4.968 1.00 0.00 O ATOM 698 CB LYS A 44 -1.784 -5.292 2.767 1.00 0.00 C ATOM 699 CG LYS A 44 -2.569 -5.535 4.042 1.00 0.00 C ATOM 700 CD LYS A 44 -3.602 -4.450 4.325 1.00 0.00 C ATOM 701 CE LYS A 44 -4.526 -4.872 5.450 1.00 0.00 C ATOM 702 NZ LYS A 44 -5.540 -3.847 5.784 1.00 0.00 N ATOM 0 H LYS A 44 -0.301 -4.831 0.896 1.00 0.00 H new ATOM 0 HA LYS A 44 -1.364 -3.187 2.883 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -2.491 -5.129 1.954 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -1.227 -6.198 2.528 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -3.073 -6.499 3.973 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -1.877 -5.597 4.882 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -3.098 -3.521 4.591 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -4.184 -4.251 3.425 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -5.031 -5.796 5.170 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -3.932 -5.090 6.338 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -6.141 -4.193 6.559 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -5.064 -2.971 6.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -6.129 -3.656 4.948 1.00 0.00 H new ATOM 716 N LYS A 45 1.050 -5.194 3.893 1.00 0.00 N ATOM 717 CA LYS A 45 2.018 -5.450 4.962 1.00 0.00 C ATOM 718 C LYS A 45 2.895 -4.216 5.272 1.00 0.00 C ATOM 719 O LYS A 45 3.255 -4.008 6.422 1.00 0.00 O ATOM 720 CB LYS A 45 2.878 -6.685 4.644 1.00 0.00 C ATOM 721 CG LYS A 45 3.317 -6.823 3.176 1.00 0.00 C ATOM 722 CD LYS A 45 4.440 -5.873 2.813 1.00 0.00 C ATOM 723 CE LYS A 45 5.713 -6.184 3.586 1.00 0.00 C ATOM 724 NZ LYS A 45 6.872 -5.402 3.109 1.00 0.00 N ATOM 0 H LYS A 45 1.152 -5.801 3.079 1.00 0.00 H new ATOM 0 HA LYS A 45 1.446 -5.659 5.866 1.00 0.00 H new ATOM 0 HB2 LYS A 45 3.769 -6.657 5.271 1.00 0.00 H new ATOM 0 HB3 LYS A 45 2.319 -7.578 4.924 1.00 0.00 H new ATOM 0 HG2 LYS A 45 3.639 -7.848 2.992 1.00 0.00 H new ATOM 0 HG3 LYS A 45 2.463 -6.635 2.526 1.00 0.00 H new ATOM 0 HD2 LYS A 45 4.639 -5.937 1.743 1.00 0.00 H new ATOM 0 HD3 LYS A 45 4.131 -4.848 3.019 1.00 0.00 H new ATOM 0 HE2 LYS A 45 5.551 -5.978 4.644 1.00 0.00 H new ATOM 0 HE3 LYS A 45 5.936 -7.247 3.499 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 7.723 -5.688 3.634 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 7.015 -5.578 2.094 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 6.694 -4.389 3.263 1.00 0.00 H new ATOM 738 N ASP A 46 3.191 -3.410 4.261 1.00 0.00 N ATOM 739 CA ASP A 46 4.030 -2.226 4.435 1.00 0.00 C ATOM 740 C ASP A 46 3.282 -1.177 5.248 1.00 0.00 C ATOM 741 O ASP A 46 3.875 -0.492 6.083 1.00 0.00 O ATOM 742 CB ASP A 46 4.458 -1.625 3.095 1.00 0.00 C ATOM 743 CG ASP A 46 5.395 -2.532 2.332 1.00 0.00 C ATOM 744 OD1 ASP A 46 6.523 -2.773 2.807 1.00 0.00 O ATOM 745 OD2 ASP A 46 5.005 -3.021 1.250 1.00 0.00 O ATOM 0 H ASP A 46 2.862 -3.554 3.306 1.00 0.00 H new ATOM 0 HA ASP A 46 4.931 -2.537 4.964 1.00 0.00 H new ATOM 0 HB2 ASP A 46 3.574 -1.428 2.489 1.00 0.00 H new ATOM 0 HB3 ASP A 46 4.946 -0.666 3.269 1.00 0.00 H new ATOM 750 N CYS A 47 2.006 -1.080 4.993 1.00 0.00 N ATOM 751 CA CYS A 47 1.152 -0.135 5.695 1.00 0.00 C ATOM 752 C CYS A 47 0.933 -0.591 7.135 1.00 0.00 C ATOM 753 O CYS A 47 1.022 0.211 8.062 1.00 0.00 O ATOM 754 CB CYS A 47 -0.159 -0.017 4.966 1.00 0.00 C ATOM 755 SG CYS A 47 0.011 0.490 3.234 1.00 0.00 S ATOM 0 H CYS A 47 1.521 -1.647 4.297 1.00 0.00 H new ATOM 0 HA CYS A 47 1.633 0.843 5.722 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -0.674 -0.977 5.005 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -0.790 0.704 5.486 1.00 0.00 H new ATOM 0 HG CYS A 47 0.513 -0.490 2.542 1.00 0.00 H new ATOM 761 N LEU A 48 0.658 -1.882 7.292 1.00 0.00 N ATOM 762 CA LEU A 48 0.456 -2.473 8.617 1.00 0.00 C ATOM 763 C LEU A 48 1.653 -2.199 9.518 1.00 0.00 C ATOM 764 O LEU A 48 1.511 -1.725 10.657 1.00 0.00 O ATOM 765 CB LEU A 48 0.251 -3.991 8.501 1.00 0.00 C ATOM 766 CG LEU A 48 -0.936 -4.417 7.652 1.00 0.00 C ATOM 767 CD1 LEU A 48 -1.077 -5.928 7.663 1.00 0.00 C ATOM 768 CD2 LEU A 48 -2.214 -3.760 8.146 1.00 0.00 C ATOM 0 H LEU A 48 0.569 -2.542 6.520 1.00 0.00 H new ATOM 0 HA LEU A 48 -0.433 -2.018 9.054 1.00 0.00 H new ATOM 0 HB2 LEU A 48 1.155 -4.433 8.082 1.00 0.00 H new ATOM 0 HB3 LEU A 48 0.129 -4.403 9.503 1.00 0.00 H new ATOM 0 HG LEU A 48 -0.760 -4.091 6.627 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -1.931 -6.218 7.051 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -0.171 -6.381 7.260 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -1.230 -6.272 8.686 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -3.051 -4.079 7.524 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -2.398 -4.053 9.180 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -2.112 -2.676 8.089 1.00 0.00 H new ATOM 780 N ALA A 49 2.831 -2.493 8.981 1.00 0.00 N ATOM 781 CA ALA A 49 4.080 -2.297 9.708 1.00 0.00 C ATOM 782 C ALA A 49 4.207 -0.864 10.212 1.00 0.00 C ATOM 783 O ALA A 49 4.531 -0.650 11.378 1.00 0.00 O ATOM 784 CB ALA A 49 5.268 -2.646 8.817 1.00 0.00 C ATOM 0 H ALA A 49 2.948 -2.870 8.040 1.00 0.00 H new ATOM 0 HA ALA A 49 4.073 -2.960 10.573 1.00 0.00 H new ATOM 0 HB1 ALA A 49 6.195 -2.496 9.371 1.00 0.00 H new ATOM 0 HB2 ALA A 49 5.196 -3.688 8.506 1.00 0.00 H new ATOM 0 HB3 ALA A 49 5.263 -2.004 7.936 1.00 0.00 H new ATOM 790 N TYR A 50 3.941 0.101 9.334 1.00 0.00 N ATOM 791 CA TYR A 50 4.094 1.514 9.659 1.00 0.00 C ATOM 792 C TYR A 50 3.324 1.906 10.925 1.00 0.00 C ATOM 793 O TYR A 50 3.879 2.517 11.813 1.00 0.00 O ATOM 794 CB TYR A 50 3.642 2.414 8.511 1.00 0.00 C ATOM 795 CG TYR A 50 3.714 3.891 8.867 1.00 0.00 C ATOM 796 CD1 TYR A 50 4.926 4.572 8.815 1.00 0.00 C ATOM 797 CD2 TYR A 50 2.588 4.591 9.277 1.00 0.00 C ATOM 798 CE1 TYR A 50 5.000 5.914 9.169 1.00 0.00 C ATOM 799 CE2 TYR A 50 2.663 5.919 9.637 1.00 0.00 C ATOM 800 CZ TYR A 50 3.870 6.580 9.587 1.00 0.00 C ATOM 801 OH TYR A 50 3.947 7.898 9.943 1.00 0.00 O ATOM 0 H TYR A 50 3.615 -0.075 8.383 1.00 0.00 H new ATOM 0 HA TYR A 50 5.160 1.660 9.834 1.00 0.00 H new ATOM 0 HB2 TYR A 50 4.265 2.223 7.637 1.00 0.00 H new ATOM 0 HB3 TYR A 50 2.619 2.159 8.235 1.00 0.00 H new ATOM 0 HD1 TYR A 50 5.818 4.053 8.497 1.00 0.00 H new ATOM 0 HD2 TYR A 50 1.635 4.085 9.315 1.00 0.00 H new ATOM 0 HE1 TYR A 50 5.945 6.435 9.116 1.00 0.00 H new ATOM 0 HE2 TYR A 50 1.774 6.442 9.959 1.00 0.00 H new ATOM 0 HH TYR A 50 3.044 8.254 10.078 1.00 0.00 H new ATOM 811 N ILE A 51 2.056 1.547 11.001 1.00 0.00 N ATOM 812 CA ILE A 51 1.227 1.930 12.153 1.00 0.00 C ATOM 813 C ILE A 51 1.745 1.285 13.432 1.00 0.00 C ATOM 814 O ILE A 51 1.641 1.849 14.522 1.00 0.00 O ATOM 815 CB ILE A 51 -0.281 1.580 11.948 1.00 0.00 C ATOM 816 CG1 ILE A 51 -0.953 2.561 10.983 1.00 0.00 C ATOM 817 CG2 ILE A 51 -1.024 1.587 13.274 1.00 0.00 C ATOM 818 CD1 ILE A 51 -0.526 2.434 9.540 1.00 0.00 C ATOM 0 H ILE A 51 1.572 0.996 10.292 1.00 0.00 H new ATOM 0 HA ILE A 51 1.301 3.014 12.243 1.00 0.00 H new ATOM 0 HB ILE A 51 -0.325 0.579 11.518 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -2.032 2.421 11.040 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -0.745 3.577 11.319 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -2.072 1.340 13.105 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -0.581 0.849 13.943 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -0.952 2.576 13.726 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -1.057 3.171 8.937 1.00 0.00 H new ATOM 0 HD12 ILE A 51 0.547 2.607 9.462 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -0.760 1.433 9.178 1.00 0.00 H new ATOM 830 N GLU A 52 2.273 0.083 13.327 1.00 0.00 N ATOM 831 CA GLU A 52 2.846 -0.586 14.472 1.00 0.00 C ATOM 832 C GLU A 52 4.167 0.045 14.922 1.00 0.00 C ATOM 833 O GLU A 52 4.495 -0.009 16.111 1.00 0.00 O ATOM 834 CB GLU A 52 2.994 -2.085 14.184 1.00 0.00 C ATOM 835 CG GLU A 52 1.656 -2.736 13.902 1.00 0.00 C ATOM 836 CD GLU A 52 1.739 -4.229 13.782 1.00 0.00 C ATOM 837 OE1 GLU A 52 1.611 -4.922 14.803 1.00 0.00 O ATOM 838 OE2 GLU A 52 1.888 -4.733 12.650 1.00 0.00 O ATOM 0 H GLU A 52 2.316 -0.450 12.458 1.00 0.00 H new ATOM 0 HA GLU A 52 2.160 -0.461 15.310 1.00 0.00 H new ATOM 0 HB2 GLU A 52 3.655 -2.228 13.329 1.00 0.00 H new ATOM 0 HB3 GLU A 52 3.464 -2.575 15.037 1.00 0.00 H new ATOM 0 HG2 GLU A 52 0.959 -2.480 14.700 1.00 0.00 H new ATOM 0 HG3 GLU A 52 1.247 -2.326 12.979 1.00 0.00 H new ATOM 845 N GLU A 53 4.932 0.597 13.983 1.00 0.00 N ATOM 846 CA GLU A 53 6.235 1.240 14.280 1.00 0.00 C ATOM 847 C GLU A 53 6.176 2.161 15.530 1.00 0.00 C ATOM 848 O GLU A 53 6.885 1.892 16.495 1.00 0.00 O ATOM 849 CB GLU A 53 6.757 2.022 13.068 1.00 0.00 C ATOM 850 CG GLU A 53 6.771 1.231 11.769 1.00 0.00 C ATOM 851 CD GLU A 53 7.917 0.250 11.661 1.00 0.00 C ATOM 852 OE1 GLU A 53 8.159 -0.522 12.612 1.00 0.00 O ATOM 853 OE2 GLU A 53 8.600 0.248 10.607 1.00 0.00 O ATOM 0 H GLU A 53 4.679 0.618 12.995 1.00 0.00 H new ATOM 0 HA GLU A 53 6.931 0.432 14.505 1.00 0.00 H new ATOM 0 HB2 GLU A 53 6.141 2.911 12.931 1.00 0.00 H new ATOM 0 HB3 GLU A 53 7.769 2.366 13.281 1.00 0.00 H new ATOM 0 HG2 GLU A 53 5.831 0.688 11.676 1.00 0.00 H new ATOM 0 HG3 GLU A 53 6.821 1.927 10.932 1.00 0.00 H new ATOM 860 N VAL A 54 5.368 3.241 15.548 1.00 0.00 N ATOM 861 CA VAL A 54 4.562 3.713 14.412 1.00 0.00 C ATOM 862 C VAL A 54 5.270 4.830 13.666 1.00 0.00 C ATOM 863 O VAL A 54 5.248 4.896 12.437 1.00 0.00 O ATOM 864 CB VAL A 54 3.169 4.220 14.897 1.00 0.00 C ATOM 865 CG1 VAL A 54 3.293 5.103 16.141 1.00 0.00 C ATOM 866 CG2 VAL A 54 2.442 4.976 13.786 1.00 0.00 C ATOM 0 H VAL A 54 5.258 3.823 16.379 1.00 0.00 H new ATOM 0 HA VAL A 54 4.424 2.869 13.736 1.00 0.00 H new ATOM 0 HB VAL A 54 2.582 3.341 15.162 1.00 0.00 H new ATOM 0 HG11 VAL A 54 2.303 5.438 16.450 1.00 0.00 H new ATOM 0 HG12 VAL A 54 3.751 4.532 16.948 1.00 0.00 H new ATOM 0 HG13 VAL A 54 3.914 5.969 15.912 1.00 0.00 H new ATOM 0 HG21 VAL A 54 1.474 5.318 14.152 1.00 0.00 H new ATOM 0 HG22 VAL A 54 3.039 5.835 13.480 1.00 0.00 H new ATOM 0 HG23 VAL A 54 2.294 4.315 12.932 1.00 0.00 H new