USER MOD reduce.3.24.130724 H: found=0, std=0, add=370, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 371 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 23 GLN :FLIP amide:sc= -3.37! C(o=-4.7!,f=-3.1!) USER MOD Set 1.2: A 32 THR OG1 : rot 134:sc= 0.296 USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=-0.35) USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot 79:sc= 0.97 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 GLN :FLIP amide:sc= -1.06 F(o=-1.6,f=-1.1) USER MOD Single : A 34 CYS SG : rot -71:sc= 1.19 USER MOD Single : A 35 SER OG : rot 93:sc= 1.08 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 CYS SG : rot -15:sc= 0.228 USER MOD Single : A 43 THR OG1 : rot 131:sc= 1.27 USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 GLN : amide:sc= -0.169 X(o=-0.17,f=-0.23) USER MOD Single : A 54 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 153 N GLU A 10 9.504 -4.337 13.510 1.00 0.00 N ATOM 154 CA GLU A 10 9.837 -3.163 14.304 1.00 0.00 C ATOM 155 C GLU A 10 11.227 -3.309 14.912 1.00 0.00 C ATOM 156 O GLU A 10 12.001 -2.361 14.937 1.00 0.00 O ATOM 157 CB GLU A 10 8.794 -2.951 15.406 1.00 0.00 C ATOM 158 CG GLU A 10 9.031 -1.708 16.252 1.00 0.00 C ATOM 159 CD GLU A 10 8.995 -0.425 15.445 1.00 0.00 C ATOM 160 OE1 GLU A 10 7.969 -0.161 14.787 1.00 0.00 O ATOM 161 OE2 GLU A 10 9.981 0.343 15.488 1.00 0.00 O ATOM 0 HA GLU A 10 9.834 -2.291 13.650 1.00 0.00 H new ATOM 0 HB2 GLU A 10 7.806 -2.884 14.949 1.00 0.00 H new ATOM 0 HB3 GLU A 10 8.786 -3.825 16.057 1.00 0.00 H new ATOM 0 HG2 GLU A 10 8.275 -1.659 17.035 1.00 0.00 H new ATOM 0 HG3 GLU A 10 9.998 -1.792 16.748 1.00 0.00 H new ATOM 168 N VAL A 11 11.545 -4.509 15.382 1.00 0.00 N ATOM 169 CA VAL A 11 12.852 -4.776 15.976 1.00 0.00 C ATOM 170 C VAL A 11 13.951 -4.624 14.926 1.00 0.00 C ATOM 171 O VAL A 11 15.008 -4.043 15.182 1.00 0.00 O ATOM 172 CB VAL A 11 12.917 -6.195 16.587 1.00 0.00 C ATOM 173 CG1 VAL A 11 14.270 -6.443 17.243 1.00 0.00 C ATOM 174 CG2 VAL A 11 11.794 -6.398 17.593 1.00 0.00 C ATOM 0 H VAL A 11 10.917 -5.313 15.364 1.00 0.00 H new ATOM 0 HA VAL A 11 13.005 -4.050 16.775 1.00 0.00 H new ATOM 0 HB VAL A 11 12.792 -6.916 15.779 1.00 0.00 H new ATOM 0 HG11 VAL A 11 14.291 -7.448 17.665 1.00 0.00 H new ATOM 0 HG12 VAL A 11 15.059 -6.346 16.497 1.00 0.00 H new ATOM 0 HG13 VAL A 11 14.429 -5.713 18.036 1.00 0.00 H new ATOM 0 HG21 VAL A 11 11.857 -7.403 18.011 1.00 0.00 H new ATOM 0 HG22 VAL A 11 11.886 -5.665 18.394 1.00 0.00 H new ATOM 0 HG23 VAL A 11 10.832 -6.272 17.095 1.00 0.00 H new ATOM 184 N ARG A 12 13.675 -5.139 13.737 1.00 0.00 N ATOM 185 CA ARG A 12 14.596 -5.042 12.613 1.00 0.00 C ATOM 186 C ARG A 12 14.838 -3.573 12.263 1.00 0.00 C ATOM 187 O ARG A 12 15.977 -3.141 12.052 1.00 0.00 O ATOM 188 CB ARG A 12 14.002 -5.796 11.419 1.00 0.00 C ATOM 189 CG ARG A 12 14.956 -6.015 10.258 1.00 0.00 C ATOM 190 CD ARG A 12 14.256 -6.776 9.145 1.00 0.00 C ATOM 191 NE ARG A 12 15.134 -7.098 8.024 1.00 0.00 N ATOM 192 CZ ARG A 12 14.771 -6.977 6.745 1.00 0.00 C ATOM 193 NH1 ARG A 12 13.611 -6.409 6.428 1.00 0.00 N ATOM 194 NH2 ARG A 12 15.571 -7.407 5.779 1.00 0.00 N ATOM 0 H ARG A 12 12.809 -5.635 13.524 1.00 0.00 H new ATOM 0 HA ARG A 12 15.555 -5.489 12.876 1.00 0.00 H new ATOM 0 HB2 ARG A 12 13.644 -6.766 11.763 1.00 0.00 H new ATOM 0 HB3 ARG A 12 13.133 -5.246 11.057 1.00 0.00 H new ATOM 0 HG2 ARG A 12 15.313 -5.055 9.884 1.00 0.00 H new ATOM 0 HG3 ARG A 12 15.831 -6.571 10.595 1.00 0.00 H new ATOM 0 HD2 ARG A 12 13.842 -7.699 9.550 1.00 0.00 H new ATOM 0 HD3 ARG A 12 13.417 -6.183 8.781 1.00 0.00 H new ATOM 0 HE ARG A 12 16.075 -7.433 8.229 1.00 0.00 H new ATOM 0 HH11 ARG A 12 12.994 -6.064 7.163 1.00 0.00 H new ATOM 0 HH12 ARG A 12 13.338 -6.319 5.449 1.00 0.00 H new ATOM 0 HH21 ARG A 12 16.468 -7.833 6.012 1.00 0.00 H new ATOM 0 HH22 ARG A 12 15.289 -7.312 4.803 1.00 0.00 H new ATOM 208 N GLN A 13 13.751 -2.806 12.232 1.00 0.00 N ATOM 209 CA GLN A 13 13.818 -1.378 11.966 1.00 0.00 C ATOM 210 C GLN A 13 14.542 -0.645 13.089 1.00 0.00 C ATOM 211 O GLN A 13 15.342 0.246 12.828 1.00 0.00 O ATOM 212 CB GLN A 13 12.414 -0.804 11.775 1.00 0.00 C ATOM 213 CG GLN A 13 11.746 -1.258 10.488 1.00 0.00 C ATOM 214 CD GLN A 13 10.290 -0.846 10.409 1.00 0.00 C ATOM 215 OE1 GLN A 13 9.882 0.168 10.979 1.00 0.00 O ATOM 216 NE2 GLN A 13 9.497 -1.620 9.689 1.00 0.00 N ATOM 0 H GLN A 13 12.806 -3.157 12.390 1.00 0.00 H new ATOM 0 HA GLN A 13 14.384 -1.233 11.046 1.00 0.00 H new ATOM 0 HB2 GLN A 13 11.792 -1.096 12.621 1.00 0.00 H new ATOM 0 HB3 GLN A 13 12.471 0.285 11.782 1.00 0.00 H new ATOM 0 HG2 GLN A 13 12.284 -0.841 9.637 1.00 0.00 H new ATOM 0 HG3 GLN A 13 11.817 -2.343 10.409 1.00 0.00 H new ATOM 0 HE21 GLN A 13 9.873 -2.451 9.232 1.00 0.00 H new ATOM 0 HE22 GLN A 13 8.509 -1.386 9.590 1.00 0.00 H new ATOM 225 N ARG A 14 14.261 -1.030 14.336 1.00 0.00 N ATOM 226 CA ARG A 14 14.929 -0.442 15.499 1.00 0.00 C ATOM 227 C ARG A 14 16.439 -0.592 15.390 1.00 0.00 C ATOM 228 O ARG A 14 17.183 0.340 15.698 1.00 0.00 O ATOM 229 CB ARG A 14 14.447 -1.090 16.802 1.00 0.00 C ATOM 230 CG ARG A 14 13.064 -0.642 17.243 1.00 0.00 C ATOM 231 CD ARG A 14 12.650 -1.310 18.546 1.00 0.00 C ATOM 232 NE ARG A 14 11.401 -0.757 19.066 1.00 0.00 N ATOM 233 CZ ARG A 14 10.887 -1.050 20.258 1.00 0.00 C ATOM 234 NH1 ARG A 14 11.490 -1.926 21.050 1.00 0.00 N ATOM 235 NH2 ARG A 14 9.762 -0.470 20.657 1.00 0.00 N ATOM 0 H ARG A 14 13.574 -1.748 14.566 1.00 0.00 H new ATOM 0 HA ARG A 14 14.674 0.618 15.517 1.00 0.00 H new ATOM 0 HB2 ARG A 14 14.444 -2.173 16.677 1.00 0.00 H new ATOM 0 HB3 ARG A 14 15.161 -0.863 17.594 1.00 0.00 H new ATOM 0 HG2 ARG A 14 13.054 0.441 17.369 1.00 0.00 H new ATOM 0 HG3 ARG A 14 12.338 -0.879 16.465 1.00 0.00 H new ATOM 0 HD2 ARG A 14 12.534 -2.382 18.384 1.00 0.00 H new ATOM 0 HD3 ARG A 14 13.440 -1.183 19.286 1.00 0.00 H new ATOM 0 HE ARG A 14 10.889 -0.102 18.475 1.00 0.00 H new ATOM 0 HH11 ARG A 14 12.352 -2.379 20.747 1.00 0.00 H new ATOM 0 HH12 ARG A 14 11.092 -2.147 21.963 1.00 0.00 H new ATOM 0 HH21 ARG A 14 9.291 0.201 20.050 1.00 0.00 H new ATOM 0 HH22 ARG A 14 9.368 -0.695 21.571 1.00 0.00 H new ATOM 249 N ALA A 15 16.881 -1.764 14.948 1.00 0.00 N ATOM 250 CA ALA A 15 18.302 -2.032 14.767 1.00 0.00 C ATOM 251 C ALA A 15 18.927 -1.015 13.821 1.00 0.00 C ATOM 252 O ALA A 15 19.884 -0.327 14.175 1.00 0.00 O ATOM 253 CB ALA A 15 18.509 -3.446 14.242 1.00 0.00 C ATOM 0 H ALA A 15 16.272 -2.546 14.708 1.00 0.00 H new ATOM 0 HA ALA A 15 18.795 -1.943 15.735 1.00 0.00 H new ATOM 0 HB1 ALA A 15 19.575 -3.633 14.111 1.00 0.00 H new ATOM 0 HB2 ALA A 15 18.100 -4.162 14.954 1.00 0.00 H new ATOM 0 HB3 ALA A 15 18.001 -3.556 13.284 1.00 0.00 H new ATOM 259 N VAL A 16 18.360 -0.910 12.627 1.00 0.00 N ATOM 260 CA VAL A 16 18.854 0.038 11.631 1.00 0.00 C ATOM 261 C VAL A 16 18.691 1.478 12.124 1.00 0.00 C ATOM 262 O VAL A 16 19.570 2.318 11.931 1.00 0.00 O ATOM 263 CB VAL A 16 18.118 -0.131 10.281 1.00 0.00 C ATOM 264 CG1 VAL A 16 18.705 0.790 9.221 1.00 0.00 C ATOM 265 CG2 VAL A 16 18.170 -1.580 9.818 1.00 0.00 C ATOM 0 H VAL A 16 17.561 -1.466 12.323 1.00 0.00 H new ATOM 0 HA VAL A 16 19.913 -0.172 11.480 1.00 0.00 H new ATOM 0 HB VAL A 16 17.074 0.146 10.430 1.00 0.00 H new ATOM 0 HG11 VAL A 16 18.170 0.651 8.282 1.00 0.00 H new ATOM 0 HG12 VAL A 16 18.607 1.826 9.545 1.00 0.00 H new ATOM 0 HG13 VAL A 16 19.759 0.553 9.076 1.00 0.00 H new ATOM 0 HG21 VAL A 16 17.647 -1.677 8.867 1.00 0.00 H new ATOM 0 HG22 VAL A 16 19.209 -1.885 9.693 1.00 0.00 H new ATOM 0 HG23 VAL A 16 17.692 -2.217 10.562 1.00 0.00 H new ATOM 275 N ARG A 17 17.567 1.745 12.775 1.00 0.00 N ATOM 276 CA ARG A 17 17.257 3.068 13.307 1.00 0.00 C ATOM 277 C ARG A 17 18.317 3.525 14.308 1.00 0.00 C ATOM 278 O ARG A 17 18.834 4.641 14.209 1.00 0.00 O ATOM 279 CB ARG A 17 15.878 3.045 13.971 1.00 0.00 C ATOM 280 CG ARG A 17 15.456 4.371 14.579 1.00 0.00 C ATOM 281 CD ARG A 17 14.086 4.271 15.231 1.00 0.00 C ATOM 282 NE ARG A 17 13.018 4.082 14.252 1.00 0.00 N ATOM 283 CZ ARG A 17 11.993 3.242 14.406 1.00 0.00 C ATOM 284 NH1 ARG A 17 11.933 2.433 15.457 1.00 0.00 N ATOM 285 NH2 ARG A 17 11.027 3.209 13.504 1.00 0.00 N ATOM 0 H ARG A 17 16.842 1.050 12.950 1.00 0.00 H new ATOM 0 HA ARG A 17 17.251 3.778 12.480 1.00 0.00 H new ATOM 0 HB2 ARG A 17 15.136 2.745 13.231 1.00 0.00 H new ATOM 0 HB3 ARG A 17 15.876 2.284 14.751 1.00 0.00 H new ATOM 0 HG2 ARG A 17 16.191 4.684 15.320 1.00 0.00 H new ATOM 0 HG3 ARG A 17 15.437 5.138 13.805 1.00 0.00 H new ATOM 0 HD2 ARG A 17 14.081 3.439 15.935 1.00 0.00 H new ATOM 0 HD3 ARG A 17 13.893 5.177 15.806 1.00 0.00 H new ATOM 0 HE ARG A 17 13.059 4.629 13.392 1.00 0.00 H new ATOM 0 HH11 ARG A 17 12.675 2.450 16.157 1.00 0.00 H new ATOM 0 HH12 ARG A 17 11.145 1.795 15.565 1.00 0.00 H new ATOM 0 HH21 ARG A 17 11.066 3.825 12.692 1.00 0.00 H new ATOM 0 HH22 ARG A 17 10.243 2.567 13.620 1.00 0.00 H new ATOM 299 N MET A 18 18.647 2.657 15.263 1.00 0.00 N ATOM 300 CA MET A 18 19.656 2.975 16.270 1.00 0.00 C ATOM 301 C MET A 18 21.003 3.227 15.613 1.00 0.00 C ATOM 302 O MET A 18 21.715 4.166 15.973 1.00 0.00 O ATOM 303 CB MET A 18 19.791 1.845 17.296 1.00 0.00 C ATOM 304 CG MET A 18 18.562 1.656 18.169 1.00 0.00 C ATOM 305 SD MET A 18 18.785 0.359 19.402 1.00 0.00 S ATOM 306 CE MET A 18 17.167 0.340 20.169 1.00 0.00 C ATOM 0 H MET A 18 18.231 1.731 15.360 1.00 0.00 H new ATOM 0 HA MET A 18 19.332 3.878 16.787 1.00 0.00 H new ATOM 0 HB2 MET A 18 19.998 0.913 16.770 1.00 0.00 H new ATOM 0 HB3 MET A 18 20.651 2.048 17.935 1.00 0.00 H new ATOM 0 HG2 MET A 18 18.329 2.595 18.672 1.00 0.00 H new ATOM 0 HG3 MET A 18 17.707 1.411 17.539 1.00 0.00 H new ATOM 0 HE1 MET A 18 17.146 -0.414 20.956 1.00 0.00 H new ATOM 0 HE2 MET A 18 16.957 1.319 20.599 1.00 0.00 H new ATOM 0 HE3 MET A 18 16.412 0.104 19.419 1.00 0.00 H new ATOM 316 N VAL A 19 21.340 2.391 14.635 1.00 0.00 N ATOM 317 CA VAL A 19 22.588 2.536 13.899 1.00 0.00 C ATOM 318 C VAL A 19 22.639 3.880 13.180 1.00 0.00 C ATOM 319 O VAL A 19 23.638 4.583 13.256 1.00 0.00 O ATOM 320 CB VAL A 19 22.793 1.390 12.882 1.00 0.00 C ATOM 321 CG1 VAL A 19 24.012 1.645 12.004 1.00 0.00 C ATOM 322 CG2 VAL A 19 22.942 0.066 13.613 1.00 0.00 C ATOM 0 H VAL A 19 20.763 1.605 14.335 1.00 0.00 H new ATOM 0 HA VAL A 19 23.396 2.489 14.629 1.00 0.00 H new ATOM 0 HB VAL A 19 21.915 1.347 12.237 1.00 0.00 H new ATOM 0 HG11 VAL A 19 24.131 0.822 11.299 1.00 0.00 H new ATOM 0 HG12 VAL A 19 23.877 2.577 11.455 1.00 0.00 H new ATOM 0 HG13 VAL A 19 24.902 1.718 12.629 1.00 0.00 H new ATOM 0 HG21 VAL A 19 23.086 -0.735 12.888 1.00 0.00 H new ATOM 0 HG22 VAL A 19 23.804 0.113 14.278 1.00 0.00 H new ATOM 0 HG23 VAL A 19 22.043 -0.130 14.197 1.00 0.00 H new ATOM 332 N LEU A 20 21.554 4.240 12.503 1.00 0.00 N ATOM 333 CA LEU A 20 21.497 5.501 11.766 1.00 0.00 C ATOM 334 C LEU A 20 21.634 6.697 12.708 1.00 0.00 C ATOM 335 O LEU A 20 22.400 7.627 12.436 1.00 0.00 O ATOM 336 CB LEU A 20 20.195 5.605 10.966 1.00 0.00 C ATOM 337 CG LEU A 20 20.032 4.572 9.849 1.00 0.00 C ATOM 338 CD1 LEU A 20 18.708 4.770 9.131 1.00 0.00 C ATOM 339 CD2 LEU A 20 21.190 4.660 8.864 1.00 0.00 C ATOM 0 H LEU A 20 20.703 3.680 12.448 1.00 0.00 H new ATOM 0 HA LEU A 20 22.336 5.515 11.070 1.00 0.00 H new ATOM 0 HB2 LEU A 20 19.356 5.507 11.654 1.00 0.00 H new ATOM 0 HB3 LEU A 20 20.135 6.602 10.529 1.00 0.00 H new ATOM 0 HG LEU A 20 20.037 3.578 10.297 1.00 0.00 H new ATOM 0 HD11 LEU A 20 18.609 4.027 8.340 1.00 0.00 H new ATOM 0 HD12 LEU A 20 17.889 4.656 9.841 1.00 0.00 H new ATOM 0 HD13 LEU A 20 18.676 5.769 8.697 1.00 0.00 H new ATOM 0 HD21 LEU A 20 21.056 3.918 8.077 1.00 0.00 H new ATOM 0 HD22 LEU A 20 21.217 5.656 8.422 1.00 0.00 H new ATOM 0 HD23 LEU A 20 22.127 4.469 9.387 1.00 0.00 H new ATOM 351 N GLU A 21 20.909 6.664 13.820 1.00 0.00 N ATOM 352 CA GLU A 21 20.964 7.747 14.795 1.00 0.00 C ATOM 353 C GLU A 21 22.368 7.868 15.379 1.00 0.00 C ATOM 354 O GLU A 21 22.902 8.969 15.515 1.00 0.00 O ATOM 355 CB GLU A 21 19.938 7.524 15.907 1.00 0.00 C ATOM 356 CG GLU A 21 19.870 8.666 16.911 1.00 0.00 C ATOM 357 CD GLU A 21 18.787 8.470 17.951 1.00 0.00 C ATOM 358 OE1 GLU A 21 19.034 7.764 18.948 1.00 0.00 O ATOM 359 OE2 GLU A 21 17.678 9.021 17.770 1.00 0.00 O ATOM 0 H GLU A 21 20.278 5.902 14.069 1.00 0.00 H new ATOM 0 HA GLU A 21 20.720 8.680 14.286 1.00 0.00 H new ATOM 0 HB2 GLU A 21 18.954 7.386 15.459 1.00 0.00 H new ATOM 0 HB3 GLU A 21 20.181 6.602 16.434 1.00 0.00 H new ATOM 0 HG2 GLU A 21 20.834 8.762 17.411 1.00 0.00 H new ATOM 0 HG3 GLU A 21 19.692 9.601 16.379 1.00 0.00 H new ATOM 366 N SER A 22 22.976 6.728 15.683 1.00 0.00 N ATOM 367 CA SER A 22 24.323 6.709 16.232 1.00 0.00 C ATOM 368 C SER A 22 25.355 6.982 15.137 1.00 0.00 C ATOM 369 O SER A 22 26.514 7.281 15.419 1.00 0.00 O ATOM 370 CB SER A 22 24.603 5.364 16.900 1.00 0.00 C ATOM 371 OG SER A 22 23.593 5.043 17.842 1.00 0.00 O ATOM 0 H SER A 22 22.557 5.806 15.558 1.00 0.00 H new ATOM 0 HA SER A 22 24.401 7.496 16.982 1.00 0.00 H new ATOM 0 HB2 SER A 22 24.660 4.583 16.142 1.00 0.00 H new ATOM 0 HB3 SER A 22 25.572 5.396 17.398 1.00 0.00 H new ATOM 0 HG SER A 22 22.804 4.701 17.372 1.00 0.00 H new ATOM 377 N GLN A 23 24.929 6.881 13.883 1.00 0.00 N ATOM 378 CA GLN A 23 25.804 7.179 12.761 1.00 0.00 C ATOM 379 C GLN A 23 25.814 8.679 12.507 1.00 0.00 C ATOM 380 O GLN A 23 26.665 9.200 11.787 1.00 0.00 O ATOM 381 CB GLN A 23 25.356 6.420 11.516 1.00 0.00 C ATOM 382 CG GLN A 23 26.456 6.249 10.488 1.00 0.00 C ATOM 383 CD GLN A 23 27.743 5.740 11.103 1.00 0.00 C ATOM 384 OE1 GLN A 23 27.839 4.438 11.264 1.00 0.00 O flip ATOM 385 NE2 GLN A 23 28.621 6.516 11.469 1.00 0.00 N flip ATOM 0 H GLN A 23 23.985 6.596 13.621 1.00 0.00 H new ATOM 0 HA GLN A 23 26.817 6.856 13.002 1.00 0.00 H new ATOM 0 HB2 GLN A 23 24.989 5.437 11.811 1.00 0.00 H new ATOM 0 HB3 GLN A 23 24.520 6.949 11.058 1.00 0.00 H new ATOM 0 HG2 GLN A 23 26.125 5.554 9.717 1.00 0.00 H new ATOM 0 HG3 GLN A 23 26.643 7.204 9.997 1.00 0.00 H new ATOM 0 HE21 GLN A 23 28.507 7.519 11.325 1.00 0.00 H new ATOM 0 HE22 GLN A 23 29.464 6.157 11.917 1.00 0.00 H new ATOM 394 N GLY A 24 24.841 9.367 13.092 1.00 0.00 N ATOM 395 CA GLY A 24 24.897 10.811 13.154 1.00 0.00 C ATOM 396 C GLY A 24 25.801 11.259 14.286 1.00 0.00 C ATOM 397 O GLY A 24 26.093 12.443 14.444 1.00 0.00 O ATOM 0 H GLY A 24 24.016 8.950 13.523 1.00 0.00 H new ATOM 0 HA2 GLY A 24 25.265 11.208 12.208 1.00 0.00 H new ATOM 0 HA3 GLY A 24 23.895 11.214 13.300 1.00 0.00 H new ATOM 401 N GLU A 25 26.241 10.287 15.072 1.00 0.00 N ATOM 402 CA GLU A 25 27.143 10.526 16.187 1.00 0.00 C ATOM 403 C GLU A 25 28.575 10.200 15.771 1.00 0.00 C ATOM 404 O GLU A 25 29.489 11.011 15.936 1.00 0.00 O ATOM 405 CB GLU A 25 26.727 9.649 17.374 1.00 0.00 C ATOM 406 CG GLU A 25 27.577 9.825 18.620 1.00 0.00 C ATOM 407 CD GLU A 25 27.187 11.041 19.426 1.00 0.00 C ATOM 408 OE1 GLU A 25 27.539 12.167 19.026 1.00 0.00 O ATOM 409 OE2 GLU A 25 26.537 10.873 20.480 1.00 0.00 O ATOM 0 H GLU A 25 25.981 9.308 14.953 1.00 0.00 H new ATOM 0 HA GLU A 25 27.092 11.575 16.480 1.00 0.00 H new ATOM 0 HB2 GLU A 25 25.689 9.868 17.624 1.00 0.00 H new ATOM 0 HB3 GLU A 25 26.767 8.604 17.068 1.00 0.00 H new ATOM 0 HG2 GLU A 25 27.487 8.936 19.245 1.00 0.00 H new ATOM 0 HG3 GLU A 25 28.625 9.907 18.331 1.00 0.00 H new ATOM 416 N TYR A 26 28.759 9.007 15.218 1.00 0.00 N ATOM 417 CA TYR A 26 30.076 8.549 14.800 1.00 0.00 C ATOM 418 C TYR A 26 30.265 8.730 13.298 1.00 0.00 C ATOM 419 O TYR A 26 29.407 9.290 12.618 1.00 0.00 O ATOM 420 CB TYR A 26 30.269 7.074 15.167 1.00 0.00 C ATOM 421 CG TYR A 26 30.169 6.792 16.647 1.00 0.00 C ATOM 422 CD1 TYR A 26 31.267 6.960 17.481 1.00 0.00 C ATOM 423 CD2 TYR A 26 28.976 6.357 17.211 1.00 0.00 C ATOM 424 CE1 TYR A 26 31.179 6.702 18.835 1.00 0.00 C ATOM 425 CE2 TYR A 26 28.879 6.099 18.565 1.00 0.00 C ATOM 426 CZ TYR A 26 29.983 6.273 19.373 1.00 0.00 C ATOM 427 OH TYR A 26 29.891 6.018 20.721 1.00 0.00 O ATOM 0 H TYR A 26 28.008 8.338 15.049 1.00 0.00 H new ATOM 0 HA TYR A 26 30.820 9.151 15.321 1.00 0.00 H new ATOM 0 HB2 TYR A 26 29.521 6.479 14.643 1.00 0.00 H new ATOM 0 HB3 TYR A 26 31.245 6.746 14.810 1.00 0.00 H new ATOM 0 HD1 TYR A 26 32.204 7.298 17.064 1.00 0.00 H new ATOM 0 HD2 TYR A 26 28.110 6.218 16.581 1.00 0.00 H new ATOM 0 HE1 TYR A 26 32.042 6.835 19.470 1.00 0.00 H new ATOM 0 HE2 TYR A 26 27.944 5.763 18.988 1.00 0.00 H new ATOM 0 HH TYR A 26 28.981 5.726 20.937 1.00 0.00 H new ATOM 437 N ASP A 27 31.406 8.272 12.795 1.00 0.00 N ATOM 438 CA ASP A 27 31.705 8.336 11.366 1.00 0.00 C ATOM 439 C ASP A 27 31.845 6.937 10.779 1.00 0.00 C ATOM 440 O ASP A 27 31.525 6.704 9.615 1.00 0.00 O ATOM 441 CB ASP A 27 33.000 9.119 11.123 1.00 0.00 C ATOM 442 CG ASP A 27 32.850 10.611 11.351 1.00 0.00 C ATOM 443 OD1 ASP A 27 32.639 11.026 12.509 1.00 0.00 O ATOM 444 OD2 ASP A 27 32.973 11.378 10.373 1.00 0.00 O ATOM 0 H ASP A 27 32.144 7.850 13.358 1.00 0.00 H new ATOM 0 HA ASP A 27 30.877 8.846 10.875 1.00 0.00 H new ATOM 0 HB2 ASP A 27 33.778 8.734 11.782 1.00 0.00 H new ATOM 0 HB3 ASP A 27 33.334 8.946 10.100 1.00 0.00 H new ATOM 449 N SER A 28 32.336 6.010 11.592 1.00 0.00 N ATOM 450 CA SER A 28 32.575 4.647 11.144 1.00 0.00 C ATOM 451 C SER A 28 31.325 3.787 11.318 1.00 0.00 C ATOM 452 O SER A 28 30.691 3.794 12.376 1.00 0.00 O ATOM 453 CB SER A 28 33.752 4.056 11.917 1.00 0.00 C ATOM 454 OG SER A 28 34.887 4.904 11.826 1.00 0.00 O ATOM 0 H SER A 28 32.577 6.180 12.569 1.00 0.00 H new ATOM 0 HA SER A 28 32.818 4.662 10.081 1.00 0.00 H new ATOM 0 HB2 SER A 28 33.476 3.920 12.963 1.00 0.00 H new ATOM 0 HB3 SER A 28 33.995 3.070 11.521 1.00 0.00 H new ATOM 0 HG SER A 28 35.631 4.510 12.328 1.00 0.00 H new ATOM 460 N GLN A 29 30.993 3.040 10.274 1.00 0.00 N ATOM 461 CA GLN A 29 29.755 2.276 10.233 1.00 0.00 C ATOM 462 C GLN A 29 29.788 1.089 11.189 1.00 0.00 C ATOM 463 O GLN A 29 28.877 0.910 11.999 1.00 0.00 O ATOM 464 CB GLN A 29 29.485 1.783 8.813 1.00 0.00 C ATOM 465 CG GLN A 29 28.101 1.186 8.630 1.00 0.00 C ATOM 466 CD GLN A 29 27.880 0.667 7.224 1.00 0.00 C ATOM 467 OE1 GLN A 29 26.647 0.742 6.749 1.00 0.00 O flip ATOM 468 NE2 GLN A 29 28.809 0.212 6.562 1.00 0.00 N flip ATOM 0 H GLN A 29 31.570 2.947 9.438 1.00 0.00 H new ATOM 0 HA GLN A 29 28.952 2.942 10.550 1.00 0.00 H new ATOM 0 HB2 GLN A 29 29.608 2.615 8.119 1.00 0.00 H new ATOM 0 HB3 GLN A 29 30.232 1.035 8.549 1.00 0.00 H new ATOM 0 HG2 GLN A 29 27.962 0.372 9.341 1.00 0.00 H new ATOM 0 HG3 GLN A 29 27.349 1.941 8.859 1.00 0.00 H new ATOM 0 HE21 GLN A 29 29.747 0.170 6.961 1.00 0.00 H new ATOM 0 HE22 GLN A 29 28.643 -0.124 5.613 1.00 0.00 H new ATOM 477 N TRP A 30 30.841 0.284 11.104 1.00 0.00 N ATOM 478 CA TRP A 30 30.914 -0.950 11.878 1.00 0.00 C ATOM 479 C TRP A 30 31.069 -0.650 13.365 1.00 0.00 C ATOM 480 O TRP A 30 30.674 -1.454 14.212 1.00 0.00 O ATOM 481 CB TRP A 30 32.063 -1.831 11.389 1.00 0.00 C ATOM 482 CG TRP A 30 31.967 -3.248 11.873 1.00 0.00 C ATOM 483 CD1 TRP A 30 31.173 -4.231 11.359 1.00 0.00 C ATOM 484 CD2 TRP A 30 32.690 -3.843 12.958 1.00 0.00 C ATOM 485 NE1 TRP A 30 31.348 -5.398 12.062 1.00 0.00 N ATOM 486 CE2 TRP A 30 32.276 -5.185 13.046 1.00 0.00 C ATOM 487 CE3 TRP A 30 33.644 -3.374 13.864 1.00 0.00 C ATOM 488 CZ2 TRP A 30 32.786 -6.062 14.000 1.00 0.00 C ATOM 489 CZ3 TRP A 30 34.148 -4.246 14.809 1.00 0.00 C ATOM 490 CH2 TRP A 30 33.719 -5.574 14.871 1.00 0.00 C ATOM 0 H TRP A 30 31.651 0.462 10.511 1.00 0.00 H new ATOM 0 HA TRP A 30 29.980 -1.492 11.733 1.00 0.00 H new ATOM 0 HB2 TRP A 30 32.078 -1.826 10.299 1.00 0.00 H new ATOM 0 HB3 TRP A 30 33.008 -1.403 11.723 1.00 0.00 H new ATOM 0 HD1 TRP A 30 30.503 -4.109 10.520 1.00 0.00 H new ATOM 0 HE1 TRP A 30 30.866 -6.278 11.881 1.00 0.00 H new ATOM 0 HE3 TRP A 30 33.981 -2.349 13.826 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 32.456 -7.089 14.050 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 34.888 -3.895 15.513 1.00 0.00 H new ATOM 0 HH2 TRP A 30 34.133 -6.229 15.623 1.00 0.00 H new ATOM 501 N ALA A 31 31.628 0.515 13.674 1.00 0.00 N ATOM 502 CA ALA A 31 31.762 0.965 15.055 1.00 0.00 C ATOM 503 C ALA A 31 30.392 1.047 15.720 1.00 0.00 C ATOM 504 O ALA A 31 30.238 0.766 16.909 1.00 0.00 O ATOM 505 CB ALA A 31 32.461 2.315 15.105 1.00 0.00 C ATOM 0 H ALA A 31 31.997 1.168 12.983 1.00 0.00 H new ATOM 0 HA ALA A 31 32.368 0.242 15.601 1.00 0.00 H new ATOM 0 HB1 ALA A 31 32.554 2.638 16.142 1.00 0.00 H new ATOM 0 HB2 ALA A 31 33.453 2.228 14.662 1.00 0.00 H new ATOM 0 HB3 ALA A 31 31.878 3.048 14.547 1.00 0.00 H new ATOM 511 N THR A 32 29.394 1.423 14.934 1.00 0.00 N ATOM 512 CA THR A 32 28.028 1.484 15.419 1.00 0.00 C ATOM 513 C THR A 32 27.430 0.080 15.482 1.00 0.00 C ATOM 514 O THR A 32 26.738 -0.276 16.439 1.00 0.00 O ATOM 515 CB THR A 32 27.162 2.367 14.505 1.00 0.00 C ATOM 516 OG1 THR A 32 27.854 3.589 14.222 1.00 0.00 O ATOM 517 CG2 THR A 32 25.830 2.678 15.162 1.00 0.00 C ATOM 0 H THR A 32 29.507 1.690 13.956 1.00 0.00 H new ATOM 0 HA THR A 32 28.043 1.920 16.418 1.00 0.00 H new ATOM 0 HB THR A 32 26.974 1.826 13.578 1.00 0.00 H new ATOM 0 HG1 THR A 32 27.800 3.781 13.262 1.00 0.00 H new ATOM 0 HG21 THR A 32 25.234 3.304 14.498 1.00 0.00 H new ATOM 0 HG22 THR A 32 25.296 1.748 15.361 1.00 0.00 H new ATOM 0 HG23 THR A 32 26.001 3.206 16.100 1.00 0.00 H new ATOM 525 N ILE A 33 27.737 -0.716 14.463 1.00 0.00 N ATOM 526 CA ILE A 33 27.219 -2.076 14.344 1.00 0.00 C ATOM 527 C ILE A 33 27.594 -2.927 15.559 1.00 0.00 C ATOM 528 O ILE A 33 26.735 -3.563 16.169 1.00 0.00 O ATOM 529 CB ILE A 33 27.751 -2.759 13.062 1.00 0.00 C ATOM 530 CG1 ILE A 33 27.367 -1.951 11.819 1.00 0.00 C ATOM 531 CG2 ILE A 33 27.230 -4.186 12.949 1.00 0.00 C ATOM 532 CD1 ILE A 33 25.873 -1.802 11.616 1.00 0.00 C ATOM 0 H ILE A 33 28.351 -0.438 13.697 1.00 0.00 H new ATOM 0 HA ILE A 33 26.133 -2.000 14.290 1.00 0.00 H new ATOM 0 HB ILE A 33 28.838 -2.797 13.128 1.00 0.00 H new ATOM 0 HG12 ILE A 33 27.814 -0.959 11.891 1.00 0.00 H new ATOM 0 HG13 ILE A 33 27.796 -2.431 10.940 1.00 0.00 H new ATOM 0 HG21 ILE A 33 27.618 -4.644 12.039 1.00 0.00 H new ATOM 0 HG22 ILE A 33 27.558 -4.763 13.814 1.00 0.00 H new ATOM 0 HG23 ILE A 33 26.141 -4.174 12.912 1.00 0.00 H new ATOM 0 HD11 ILE A 33 25.685 -1.218 10.715 1.00 0.00 H new ATOM 0 HD12 ILE A 33 25.420 -2.788 11.510 1.00 0.00 H new ATOM 0 HD13 ILE A 33 25.438 -1.293 12.476 1.00 0.00 H new ATOM 544 N CYS A 34 28.873 -2.907 15.923 1.00 0.00 N ATOM 545 CA CYS A 34 29.377 -3.754 17.002 1.00 0.00 C ATOM 546 C CYS A 34 28.938 -3.253 18.377 1.00 0.00 C ATOM 547 O CYS A 34 29.187 -3.909 19.388 1.00 0.00 O ATOM 548 CB CYS A 34 30.902 -3.837 16.936 1.00 0.00 C ATOM 549 SG CYS A 34 31.721 -2.229 16.867 1.00 0.00 S ATOM 0 H CYS A 34 29.580 -2.314 15.488 1.00 0.00 H new ATOM 0 HA CYS A 34 28.951 -4.748 16.864 1.00 0.00 H new ATOM 0 HB2 CYS A 34 31.264 -4.381 17.808 1.00 0.00 H new ATOM 0 HB3 CYS A 34 31.187 -4.417 16.058 1.00 0.00 H new ATOM 0 HG CYS A 34 31.509 -1.684 15.706 1.00 0.00 H new ATOM 555 N SER A 35 28.289 -2.097 18.412 1.00 0.00 N ATOM 556 CA SER A 35 27.798 -1.538 19.663 1.00 0.00 C ATOM 557 C SER A 35 26.313 -1.849 19.851 1.00 0.00 C ATOM 558 O SER A 35 25.871 -2.193 20.948 1.00 0.00 O ATOM 559 CB SER A 35 28.029 -0.024 19.689 1.00 0.00 C ATOM 560 OG SER A 35 29.405 0.287 19.535 1.00 0.00 O ATOM 0 H SER A 35 28.091 -1.529 17.589 1.00 0.00 H new ATOM 0 HA SER A 35 28.350 -1.996 20.484 1.00 0.00 H new ATOM 0 HB2 SER A 35 27.455 0.448 18.891 1.00 0.00 H new ATOM 0 HB3 SER A 35 27.664 0.386 20.630 1.00 0.00 H new ATOM 0 HG SER A 35 29.603 0.436 18.587 1.00 0.00 H new ATOM 566 N ILE A 36 25.548 -1.746 18.771 1.00 0.00 N ATOM 567 CA ILE A 36 24.100 -1.916 18.843 1.00 0.00 C ATOM 568 C ILE A 36 23.699 -3.392 18.781 1.00 0.00 C ATOM 569 O ILE A 36 22.827 -3.834 19.534 1.00 0.00 O ATOM 570 CB ILE A 36 23.390 -1.141 17.709 1.00 0.00 C ATOM 571 CG1 ILE A 36 23.711 0.354 17.804 1.00 0.00 C ATOM 572 CG2 ILE A 36 21.884 -1.364 17.751 1.00 0.00 C ATOM 573 CD1 ILE A 36 23.264 0.998 19.103 1.00 0.00 C ATOM 0 H ILE A 36 25.904 -1.546 17.836 1.00 0.00 H new ATOM 0 HA ILE A 36 23.784 -1.511 19.804 1.00 0.00 H new ATOM 0 HB ILE A 36 23.760 -1.521 16.757 1.00 0.00 H new ATOM 0 HG12 ILE A 36 24.786 0.492 17.693 1.00 0.00 H new ATOM 0 HG13 ILE A 36 23.235 0.871 16.971 1.00 0.00 H new ATOM 0 HG21 ILE A 36 21.411 -0.807 16.942 1.00 0.00 H new ATOM 0 HG22 ILE A 36 21.670 -2.426 17.634 1.00 0.00 H new ATOM 0 HG23 ILE A 36 21.492 -1.018 18.707 1.00 0.00 H new ATOM 0 HD11 ILE A 36 23.527 2.056 19.094 1.00 0.00 H new ATOM 0 HD12 ILE A 36 22.184 0.893 19.208 1.00 0.00 H new ATOM 0 HD13 ILE A 36 23.760 0.508 19.941 1.00 0.00 H new ATOM 585 N ALA A 37 24.352 -4.147 17.903 1.00 0.00 N ATOM 586 CA ALA A 37 24.016 -5.556 17.688 1.00 0.00 C ATOM 587 C ALA A 37 24.014 -6.371 18.994 1.00 0.00 C ATOM 588 O ALA A 37 23.018 -7.039 19.298 1.00 0.00 O ATOM 589 CB ALA A 37 24.958 -6.179 16.663 1.00 0.00 C ATOM 0 H ALA A 37 25.121 -3.807 17.325 1.00 0.00 H new ATOM 0 HA ALA A 37 22.998 -5.585 17.299 1.00 0.00 H new ATOM 0 HB1 ALA A 37 24.694 -7.226 16.515 1.00 0.00 H new ATOM 0 HB2 ALA A 37 24.870 -5.646 15.716 1.00 0.00 H new ATOM 0 HB3 ALA A 37 25.984 -6.111 17.024 1.00 0.00 H new ATOM 595 N PRO A 38 25.104 -6.333 19.796 1.00 0.00 N ATOM 596 CA PRO A 38 25.185 -7.107 21.043 1.00 0.00 C ATOM 597 C PRO A 38 24.176 -6.645 22.096 1.00 0.00 C ATOM 598 O PRO A 38 23.818 -7.407 22.998 1.00 0.00 O ATOM 599 CB PRO A 38 26.616 -6.866 21.533 1.00 0.00 C ATOM 600 CG PRO A 38 27.024 -5.589 20.897 1.00 0.00 C ATOM 601 CD PRO A 38 26.340 -5.561 19.562 1.00 0.00 C ATOM 0 HA PRO A 38 24.951 -8.158 20.873 1.00 0.00 H new ATOM 0 HB2 PRO A 38 26.656 -6.797 22.620 1.00 0.00 H new ATOM 0 HB3 PRO A 38 27.277 -7.682 21.241 1.00 0.00 H new ATOM 0 HG2 PRO A 38 26.727 -4.736 21.507 1.00 0.00 H new ATOM 0 HG3 PRO A 38 28.107 -5.537 20.783 1.00 0.00 H new ATOM 0 HD2 PRO A 38 26.123 -4.542 19.243 1.00 0.00 H new ATOM 0 HD3 PRO A 38 26.956 -6.014 18.785 1.00 0.00 H new ATOM 609 N LYS A 39 23.717 -5.404 21.982 1.00 0.00 N ATOM 610 CA LYS A 39 22.722 -4.880 22.910 1.00 0.00 C ATOM 611 C LYS A 39 21.356 -5.493 22.619 1.00 0.00 C ATOM 612 O LYS A 39 20.626 -5.873 23.536 1.00 0.00 O ATOM 613 CB LYS A 39 22.641 -3.350 22.829 1.00 0.00 C ATOM 614 CG LYS A 39 21.585 -2.758 23.753 1.00 0.00 C ATOM 615 CD LYS A 39 21.578 -1.238 23.723 1.00 0.00 C ATOM 616 CE LYS A 39 22.859 -0.659 24.307 1.00 0.00 C ATOM 617 NZ LYS A 39 22.794 0.821 24.430 1.00 0.00 N ATOM 0 H LYS A 39 24.015 -4.746 21.262 1.00 0.00 H new ATOM 0 HA LYS A 39 23.027 -5.151 23.921 1.00 0.00 H new ATOM 0 HB2 LYS A 39 23.614 -2.927 23.080 1.00 0.00 H new ATOM 0 HB3 LYS A 39 22.422 -3.058 21.802 1.00 0.00 H new ATOM 0 HG2 LYS A 39 20.602 -3.129 23.463 1.00 0.00 H new ATOM 0 HG3 LYS A 39 21.766 -3.098 24.773 1.00 0.00 H new ATOM 0 HD2 LYS A 39 21.458 -0.895 22.695 1.00 0.00 H new ATOM 0 HD3 LYS A 39 20.721 -0.867 24.285 1.00 0.00 H new ATOM 0 HE2 LYS A 39 23.041 -1.097 25.288 1.00 0.00 H new ATOM 0 HE3 LYS A 39 23.703 -0.934 23.674 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 23.685 1.175 24.832 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 22.646 1.241 23.490 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 22.005 1.083 25.054 1.00 0.00 H new ATOM 631 N ILE A 40 21.026 -5.596 21.336 1.00 0.00 N ATOM 632 CA ILE A 40 19.765 -6.193 20.918 1.00 0.00 C ATOM 633 C ILE A 40 19.796 -7.706 21.133 1.00 0.00 C ATOM 634 O ILE A 40 18.785 -8.323 21.474 1.00 0.00 O ATOM 635 CB ILE A 40 19.464 -5.884 19.436 1.00 0.00 C ATOM 636 CG1 ILE A 40 19.463 -4.370 19.208 1.00 0.00 C ATOM 637 CG2 ILE A 40 18.128 -6.489 19.015 1.00 0.00 C ATOM 638 CD1 ILE A 40 19.256 -3.973 17.764 1.00 0.00 C ATOM 0 H ILE A 40 21.615 -5.273 20.568 1.00 0.00 H new ATOM 0 HA ILE A 40 18.973 -5.758 21.528 1.00 0.00 H new ATOM 0 HB ILE A 40 20.245 -6.333 18.822 1.00 0.00 H new ATOM 0 HG12 ILE A 40 18.677 -3.921 19.815 1.00 0.00 H new ATOM 0 HG13 ILE A 40 20.410 -3.958 19.557 1.00 0.00 H new ATOM 0 HG21 ILE A 40 17.938 -6.258 17.967 1.00 0.00 H new ATOM 0 HG22 ILE A 40 18.160 -7.570 19.148 1.00 0.00 H new ATOM 0 HG23 ILE A 40 17.330 -6.072 19.629 1.00 0.00 H new ATOM 0 HD11 ILE A 40 19.267 -2.886 17.680 1.00 0.00 H new ATOM 0 HD12 ILE A 40 20.056 -4.392 17.153 1.00 0.00 H new ATOM 0 HD13 ILE A 40 18.296 -4.354 17.416 1.00 0.00 H new ATOM 650 N GLY A 41 20.971 -8.293 20.947 1.00 0.00 N ATOM 651 CA GLY A 41 21.126 -9.719 21.147 1.00 0.00 C ATOM 652 C GLY A 41 21.411 -10.454 19.854 1.00 0.00 C ATOM 653 O GLY A 41 20.927 -11.566 19.643 1.00 0.00 O ATOM 0 H GLY A 41 21.820 -7.806 20.661 1.00 0.00 H new ATOM 0 HA2 GLY A 41 21.939 -9.899 21.851 1.00 0.00 H new ATOM 0 HA3 GLY A 41 20.219 -10.121 21.598 1.00 0.00 H new ATOM 657 N CYS A 42 22.199 -9.833 18.991 1.00 0.00 N ATOM 658 CA CYS A 42 22.551 -10.423 17.710 1.00 0.00 C ATOM 659 C CYS A 42 24.016 -10.146 17.392 1.00 0.00 C ATOM 660 O CYS A 42 24.668 -9.364 18.085 1.00 0.00 O ATOM 661 CB CYS A 42 21.647 -9.862 16.607 1.00 0.00 C ATOM 662 SG CYS A 42 21.638 -8.055 16.517 1.00 0.00 S ATOM 0 H CYS A 42 22.609 -8.914 19.157 1.00 0.00 H new ATOM 0 HA CYS A 42 22.405 -11.502 17.763 1.00 0.00 H new ATOM 0 HB2 CYS A 42 21.971 -10.262 15.646 1.00 0.00 H new ATOM 0 HB3 CYS A 42 20.628 -10.213 16.772 1.00 0.00 H new ATOM 0 HG CYS A 42 22.153 -7.564 17.605 1.00 0.00 H new ATOM 668 N THR A 43 24.535 -10.791 16.362 1.00 0.00 N ATOM 669 CA THR A 43 25.910 -10.568 15.958 1.00 0.00 C ATOM 670 C THR A 43 25.994 -9.557 14.810 1.00 0.00 C ATOM 671 O THR A 43 25.058 -9.427 14.014 1.00 0.00 O ATOM 672 CB THR A 43 26.593 -11.888 15.561 1.00 0.00 C ATOM 673 OG1 THR A 43 25.765 -12.620 14.650 1.00 0.00 O ATOM 674 CG2 THR A 43 26.889 -12.739 16.788 1.00 0.00 C ATOM 0 H THR A 43 24.028 -11.469 15.794 1.00 0.00 H new ATOM 0 HA THR A 43 26.439 -10.154 16.816 1.00 0.00 H new ATOM 0 HB THR A 43 27.537 -11.646 15.073 1.00 0.00 H new ATOM 0 HG1 THR A 43 26.301 -12.911 13.882 1.00 0.00 H new ATOM 0 HG21 THR A 43 27.372 -13.666 16.480 1.00 0.00 H new ATOM 0 HG22 THR A 43 27.550 -12.192 17.460 1.00 0.00 H new ATOM 0 HG23 THR A 43 25.957 -12.969 17.304 1.00 0.00 H new ATOM 682 N PRO A 44 27.121 -8.826 14.727 1.00 0.00 N ATOM 683 CA PRO A 44 27.326 -7.747 13.749 1.00 0.00 C ATOM 684 C PRO A 44 27.077 -8.156 12.297 1.00 0.00 C ATOM 685 O PRO A 44 26.700 -7.313 11.478 1.00 0.00 O ATOM 686 CB PRO A 44 28.795 -7.367 13.940 1.00 0.00 C ATOM 687 CG PRO A 44 29.101 -7.751 15.343 1.00 0.00 C ATOM 688 CD PRO A 44 28.294 -8.989 15.607 1.00 0.00 C ATOM 0 HA PRO A 44 26.617 -6.937 13.921 1.00 0.00 H new ATOM 0 HB2 PRO A 44 29.436 -7.896 13.235 1.00 0.00 H new ATOM 0 HB3 PRO A 44 28.953 -6.301 13.777 1.00 0.00 H new ATOM 0 HG2 PRO A 44 30.166 -7.942 15.474 1.00 0.00 H new ATOM 0 HG3 PRO A 44 28.833 -6.953 16.035 1.00 0.00 H new ATOM 0 HD2 PRO A 44 28.854 -9.893 15.367 1.00 0.00 H new ATOM 0 HD3 PRO A 44 28.003 -9.063 16.655 1.00 0.00 H new ATOM 696 N GLU A 45 27.296 -9.431 11.970 1.00 0.00 N ATOM 697 CA GLU A 45 27.089 -9.919 10.603 1.00 0.00 C ATOM 698 C GLU A 45 25.688 -9.567 10.115 1.00 0.00 C ATOM 699 O GLU A 45 25.516 -8.917 9.084 1.00 0.00 O ATOM 700 CB GLU A 45 27.264 -11.444 10.500 1.00 0.00 C ATOM 701 CG GLU A 45 28.534 -11.988 11.132 1.00 0.00 C ATOM 702 CD GLU A 45 28.384 -12.208 12.618 1.00 0.00 C ATOM 703 OE1 GLU A 45 27.784 -13.234 13.011 1.00 0.00 O ATOM 704 OE2 GLU A 45 28.849 -11.352 13.394 1.00 0.00 O ATOM 0 H GLU A 45 27.615 -10.142 12.628 1.00 0.00 H new ATOM 0 HA GLU A 45 27.843 -9.433 9.984 1.00 0.00 H new ATOM 0 HB2 GLU A 45 26.407 -11.926 10.970 1.00 0.00 H new ATOM 0 HB3 GLU A 45 27.250 -11.726 9.447 1.00 0.00 H new ATOM 0 HG2 GLU A 45 28.802 -12.930 10.652 1.00 0.00 H new ATOM 0 HG3 GLU A 45 29.354 -11.293 10.950 1.00 0.00 H new ATOM 711 N THR A 46 24.696 -9.982 10.889 1.00 0.00 N ATOM 712 CA THR A 46 23.302 -9.819 10.515 1.00 0.00 C ATOM 713 C THR A 46 22.896 -8.346 10.516 1.00 0.00 C ATOM 714 O THR A 46 22.082 -7.919 9.696 1.00 0.00 O ATOM 715 CB THR A 46 22.395 -10.621 11.468 1.00 0.00 C ATOM 716 OG1 THR A 46 22.852 -11.980 11.532 1.00 0.00 O ATOM 717 CG2 THR A 46 20.946 -10.600 11.001 1.00 0.00 C ATOM 0 H THR A 46 24.835 -10.439 11.790 1.00 0.00 H new ATOM 0 HA THR A 46 23.180 -10.202 9.502 1.00 0.00 H new ATOM 0 HB THR A 46 22.445 -10.159 12.454 1.00 0.00 H new ATOM 0 HG1 THR A 46 22.277 -12.490 12.139 1.00 0.00 H new ATOM 0 HG21 THR A 46 20.332 -11.175 11.694 1.00 0.00 H new ATOM 0 HG22 THR A 46 20.589 -9.571 10.968 1.00 0.00 H new ATOM 0 HG23 THR A 46 20.878 -11.040 10.006 1.00 0.00 H new ATOM 725 N LEU A 47 23.486 -7.570 11.422 1.00 0.00 N ATOM 726 CA LEU A 47 23.184 -6.148 11.524 1.00 0.00 C ATOM 727 C LEU A 47 23.556 -5.443 10.218 1.00 0.00 C ATOM 728 O LEU A 47 22.785 -4.638 9.690 1.00 0.00 O ATOM 729 CB LEU A 47 23.952 -5.530 12.700 1.00 0.00 C ATOM 730 CG LEU A 47 23.193 -4.479 13.524 1.00 0.00 C ATOM 731 CD1 LEU A 47 22.675 -3.355 12.644 1.00 0.00 C ATOM 732 CD2 LEU A 47 22.049 -5.126 14.287 1.00 0.00 C ATOM 0 H LEU A 47 24.176 -7.904 12.095 1.00 0.00 H new ATOM 0 HA LEU A 47 22.116 -6.022 11.701 1.00 0.00 H new ATOM 0 HB2 LEU A 47 24.260 -6.334 13.369 1.00 0.00 H new ATOM 0 HB3 LEU A 47 24.862 -5.071 12.313 1.00 0.00 H new ATOM 0 HG LEU A 47 23.893 -4.048 14.240 1.00 0.00 H new ATOM 0 HD11 LEU A 47 22.143 -2.628 13.258 1.00 0.00 H new ATOM 0 HD12 LEU A 47 23.513 -2.866 12.147 1.00 0.00 H new ATOM 0 HD13 LEU A 47 21.997 -3.763 11.894 1.00 0.00 H new ATOM 0 HD21 LEU A 47 21.522 -4.367 14.865 1.00 0.00 H new ATOM 0 HD22 LEU A 47 21.358 -5.590 13.583 1.00 0.00 H new ATOM 0 HD23 LEU A 47 22.445 -5.886 14.961 1.00 0.00 H new ATOM 744 N ARG A 48 24.732 -5.772 9.686 1.00 0.00 N ATOM 745 CA ARG A 48 25.194 -5.188 8.432 1.00 0.00 C ATOM 746 C ARG A 48 24.303 -5.602 7.266 1.00 0.00 C ATOM 747 O ARG A 48 24.113 -4.838 6.318 1.00 0.00 O ATOM 748 CB ARG A 48 26.642 -5.588 8.143 1.00 0.00 C ATOM 749 CG ARG A 48 27.668 -4.783 8.923 1.00 0.00 C ATOM 750 CD ARG A 48 29.086 -5.177 8.548 1.00 0.00 C ATOM 751 NE ARG A 48 29.298 -5.146 7.098 1.00 0.00 N ATOM 752 CZ ARG A 48 30.453 -4.822 6.518 1.00 0.00 C ATOM 753 NH1 ARG A 48 31.495 -4.440 7.251 1.00 0.00 N ATOM 754 NH2 ARG A 48 30.564 -4.868 5.197 1.00 0.00 N ATOM 0 H ARG A 48 25.380 -6.439 10.105 1.00 0.00 H new ATOM 0 HA ARG A 48 25.141 -4.105 8.541 1.00 0.00 H new ATOM 0 HB2 ARG A 48 26.770 -6.645 8.375 1.00 0.00 H new ATOM 0 HB3 ARG A 48 26.836 -5.470 7.077 1.00 0.00 H new ATOM 0 HG2 ARG A 48 27.521 -3.720 8.730 1.00 0.00 H new ATOM 0 HG3 ARG A 48 27.517 -4.937 9.991 1.00 0.00 H new ATOM 0 HD2 ARG A 48 29.790 -4.501 9.032 1.00 0.00 H new ATOM 0 HD3 ARG A 48 29.296 -6.178 8.924 1.00 0.00 H new ATOM 0 HE ARG A 48 28.512 -5.388 6.495 1.00 0.00 H new ATOM 0 HH11 ARG A 48 31.414 -4.393 8.267 1.00 0.00 H new ATOM 0 HH12 ARG A 48 32.375 -4.194 6.797 1.00 0.00 H new ATOM 0 HH21 ARG A 48 29.766 -5.151 4.628 1.00 0.00 H new ATOM 0 HH22 ARG A 48 31.447 -4.620 4.750 1.00 0.00 H new ATOM 768 N VAL A 49 23.753 -6.809 7.344 1.00 0.00 N ATOM 769 CA VAL A 49 22.856 -7.307 6.309 1.00 0.00 C ATOM 770 C VAL A 49 21.591 -6.456 6.245 1.00 0.00 C ATOM 771 O VAL A 49 21.110 -6.128 5.161 1.00 0.00 O ATOM 772 CB VAL A 49 22.478 -8.786 6.546 1.00 0.00 C ATOM 773 CG1 VAL A 49 21.515 -9.282 5.476 1.00 0.00 C ATOM 774 CG2 VAL A 49 23.722 -9.657 6.581 1.00 0.00 C ATOM 0 H VAL A 49 23.913 -7.460 8.113 1.00 0.00 H new ATOM 0 HA VAL A 49 23.386 -7.240 5.359 1.00 0.00 H new ATOM 0 HB VAL A 49 21.978 -8.854 7.512 1.00 0.00 H new ATOM 0 HG11 VAL A 49 21.265 -10.326 5.667 1.00 0.00 H new ATOM 0 HG12 VAL A 49 20.606 -8.681 5.498 1.00 0.00 H new ATOM 0 HG13 VAL A 49 21.984 -9.194 4.496 1.00 0.00 H new ATOM 0 HG21 VAL A 49 23.435 -10.695 6.749 1.00 0.00 H new ATOM 0 HG22 VAL A 49 24.250 -9.576 5.631 1.00 0.00 H new ATOM 0 HG23 VAL A 49 24.375 -9.326 7.388 1.00 0.00 H new ATOM 784 N TRP A 50 21.076 -6.083 7.414 1.00 0.00 N ATOM 785 CA TRP A 50 19.890 -5.238 7.495 1.00 0.00 C ATOM 786 C TRP A 50 20.174 -3.843 6.940 1.00 0.00 C ATOM 787 O TRP A 50 19.341 -3.262 6.243 1.00 0.00 O ATOM 788 CB TRP A 50 19.391 -5.135 8.939 1.00 0.00 C ATOM 789 CG TRP A 50 18.842 -6.420 9.485 1.00 0.00 C ATOM 790 CD1 TRP A 50 18.231 -7.414 8.781 1.00 0.00 C ATOM 791 CD2 TRP A 50 18.839 -6.836 10.854 1.00 0.00 C ATOM 792 NE1 TRP A 50 17.846 -8.425 9.628 1.00 0.00 N ATOM 793 CE2 TRP A 50 18.213 -8.097 10.907 1.00 0.00 C ATOM 794 CE3 TRP A 50 19.309 -6.273 12.043 1.00 0.00 C ATOM 795 CZ2 TRP A 50 18.043 -8.795 12.098 1.00 0.00 C ATOM 796 CZ3 TRP A 50 19.139 -6.969 13.224 1.00 0.00 C ATOM 797 CH2 TRP A 50 18.514 -8.219 13.244 1.00 0.00 C ATOM 0 H TRP A 50 21.463 -6.353 8.318 1.00 0.00 H new ATOM 0 HA TRP A 50 19.112 -5.702 6.889 1.00 0.00 H new ATOM 0 HB2 TRP A 50 20.212 -4.803 9.574 1.00 0.00 H new ATOM 0 HB3 TRP A 50 18.617 -4.369 8.992 1.00 0.00 H new ATOM 0 HD1 TRP A 50 18.072 -7.408 7.713 1.00 0.00 H new ATOM 0 HE1 TRP A 50 17.365 -9.281 9.350 1.00 0.00 H new ATOM 0 HE3 TRP A 50 19.797 -5.310 12.039 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 17.556 -9.759 12.116 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 19.495 -6.540 14.149 1.00 0.00 H new ATOM 0 HH2 TRP A 50 18.401 -8.740 14.183 1.00 0.00 H new ATOM 808 N VAL A 51 21.359 -3.318 7.241 1.00 0.00 N ATOM 809 CA VAL A 51 21.757 -2.005 6.744 1.00 0.00 C ATOM 810 C VAL A 51 21.865 -2.019 5.221 1.00 0.00 C ATOM 811 O VAL A 51 21.329 -1.142 4.545 1.00 0.00 O ATOM 812 CB VAL A 51 23.098 -1.542 7.351 1.00 0.00 C ATOM 813 CG1 VAL A 51 23.474 -0.160 6.835 1.00 0.00 C ATOM 814 CG2 VAL A 51 23.024 -1.537 8.871 1.00 0.00 C ATOM 0 H VAL A 51 22.057 -3.780 7.824 1.00 0.00 H new ATOM 0 HA VAL A 51 20.984 -1.300 7.049 1.00 0.00 H new ATOM 0 HB VAL A 51 23.871 -2.246 7.044 1.00 0.00 H new ATOM 0 HG11 VAL A 51 24.423 0.147 7.275 1.00 0.00 H new ATOM 0 HG12 VAL A 51 23.571 -0.191 5.750 1.00 0.00 H new ATOM 0 HG13 VAL A 51 22.698 0.555 7.110 1.00 0.00 H new ATOM 0 HG21 VAL A 51 23.979 -1.208 9.281 1.00 0.00 H new ATOM 0 HG22 VAL A 51 22.236 -0.857 9.195 1.00 0.00 H new ATOM 0 HG23 VAL A 51 22.804 -2.543 9.228 1.00 0.00 H new ATOM 824 N ARG A 52 22.543 -3.035 4.692 1.00 0.00 N ATOM 825 CA ARG A 52 22.691 -3.193 3.244 1.00 0.00 C ATOM 826 C ARG A 52 21.332 -3.428 2.582 1.00 0.00 C ATOM 827 O ARG A 52 21.113 -3.053 1.430 1.00 0.00 O ATOM 828 CB ARG A 52 23.635 -4.359 2.928 1.00 0.00 C ATOM 829 CG ARG A 52 25.000 -3.942 2.384 1.00 0.00 C ATOM 830 CD ARG A 52 25.721 -2.965 3.304 1.00 0.00 C ATOM 831 NE ARG A 52 27.164 -2.921 3.032 1.00 0.00 N ATOM 832 CZ ARG A 52 27.835 -1.826 2.648 1.00 0.00 C ATOM 833 NH1 ARG A 52 27.193 -0.699 2.371 1.00 0.00 N ATOM 834 NH2 ARG A 52 29.146 -1.882 2.470 1.00 0.00 N ATOM 0 H ARG A 52 22.999 -3.762 5.243 1.00 0.00 H new ATOM 0 HA ARG A 52 23.117 -2.273 2.844 1.00 0.00 H new ATOM 0 HB2 ARG A 52 23.783 -4.945 3.835 1.00 0.00 H new ATOM 0 HB3 ARG A 52 23.153 -5.013 2.201 1.00 0.00 H new ATOM 0 HG2 ARG A 52 25.618 -4.829 2.245 1.00 0.00 H new ATOM 0 HG3 ARG A 52 24.872 -3.485 1.403 1.00 0.00 H new ATOM 0 HD2 ARG A 52 25.297 -1.968 3.179 1.00 0.00 H new ATOM 0 HD3 ARG A 52 25.556 -3.254 4.342 1.00 0.00 H new ATOM 0 HE ARG A 52 27.693 -3.786 3.143 1.00 0.00 H new ATOM 0 HH11 ARG A 52 26.177 -0.658 2.449 1.00 0.00 H new ATOM 0 HH12 ARG A 52 27.715 0.127 2.080 1.00 0.00 H new ATOM 0 HH21 ARG A 52 29.645 -2.758 2.625 1.00 0.00 H new ATOM 0 HH22 ARG A 52 29.657 -1.049 2.178 1.00 0.00 H new ATOM 848 N GLN A 53 20.419 -4.041 3.326 1.00 0.00 N ATOM 849 CA GLN A 53 19.069 -4.290 2.839 1.00 0.00 C ATOM 850 C GLN A 53 18.325 -2.969 2.649 1.00 0.00 C ATOM 851 O GLN A 53 17.765 -2.707 1.586 1.00 0.00 O ATOM 852 CB GLN A 53 18.317 -5.194 3.822 1.00 0.00 C ATOM 853 CG GLN A 53 16.956 -5.655 3.331 1.00 0.00 C ATOM 854 CD GLN A 53 17.036 -6.432 2.033 1.00 0.00 C ATOM 855 OE1 GLN A 53 16.925 -5.866 0.947 1.00 0.00 O ATOM 856 NE2 GLN A 53 17.244 -7.735 2.133 1.00 0.00 N ATOM 0 H GLN A 53 20.591 -4.376 4.274 1.00 0.00 H new ATOM 0 HA GLN A 53 19.126 -4.795 1.875 1.00 0.00 H new ATOM 0 HB2 GLN A 53 18.930 -6.070 4.033 1.00 0.00 H new ATOM 0 HB3 GLN A 53 18.189 -4.660 4.764 1.00 0.00 H new ATOM 0 HG2 GLN A 53 16.491 -6.278 4.095 1.00 0.00 H new ATOM 0 HG3 GLN A 53 16.311 -4.787 3.191 1.00 0.00 H new ATOM 0 HE21 GLN A 53 17.331 -8.169 3.052 1.00 0.00 H new ATOM 0 HE22 GLN A 53 17.318 -8.306 1.291 1.00 0.00 H new ATOM 865 N HIS A 54 18.343 -2.134 3.684 1.00 0.00 N ATOM 866 CA HIS A 54 17.700 -0.822 3.622 1.00 0.00 C ATOM 867 C HIS A 54 18.435 0.083 2.635 1.00 0.00 C ATOM 868 O HIS A 54 17.852 1.007 2.069 1.00 0.00 O ATOM 869 CB HIS A 54 17.655 -0.174 5.012 1.00 0.00 C ATOM 870 CG HIS A 54 17.003 1.177 5.033 1.00 0.00 C ATOM 871 ND1 HIS A 54 15.641 1.362 4.966 1.00 0.00 N ATOM 872 CD2 HIS A 54 17.544 2.417 5.106 1.00 0.00 C ATOM 873 CE1 HIS A 54 15.372 2.653 4.991 1.00 0.00 C ATOM 874 NE2 HIS A 54 16.510 3.318 5.076 1.00 0.00 N ATOM 0 H HIS A 54 18.795 -2.341 4.575 1.00 0.00 H new ATOM 0 HA HIS A 54 16.676 -0.957 3.275 1.00 0.00 H new ATOM 0 HB2 HIS A 54 17.120 -0.835 5.693 1.00 0.00 H new ATOM 0 HB3 HIS A 54 18.672 -0.081 5.392 1.00 0.00 H new ATOM 0 HD2 HIS A 54 18.596 2.653 5.175 1.00 0.00 H new ATOM 0 HE1 HIS A 54 14.386 3.093 4.949 1.00 0.00 H new ATOM 0 HE2 HIS A 54 16.604 4.333 5.113 1.00 0.00 H new ATOM 883 N GLU A 55 19.716 -0.195 2.448 1.00 0.00 N ATOM 884 CA GLU A 55 20.542 0.534 1.494 1.00 0.00 C ATOM 885 C GLU A 55 19.965 0.427 0.083 1.00 0.00 C ATOM 886 O GLU A 55 19.809 1.430 -0.613 1.00 0.00 O ATOM 887 CB GLU A 55 21.957 -0.028 1.520 1.00 0.00 C ATOM 888 CG GLU A 55 22.905 0.624 0.537 1.00 0.00 C ATOM 889 CD GLU A 55 24.187 -0.158 0.403 1.00 0.00 C ATOM 890 OE1 GLU A 55 24.813 -0.450 1.439 1.00 0.00 O ATOM 891 OE2 GLU A 55 24.563 -0.509 -0.737 1.00 0.00 O ATOM 0 H GLU A 55 20.213 -0.930 2.951 1.00 0.00 H new ATOM 0 HA GLU A 55 20.559 1.587 1.776 1.00 0.00 H new ATOM 0 HB2 GLU A 55 22.361 0.085 2.526 1.00 0.00 H new ATOM 0 HB3 GLU A 55 21.915 -1.097 1.311 1.00 0.00 H new ATOM 0 HG2 GLU A 55 22.423 0.703 -0.437 1.00 0.00 H new ATOM 0 HG3 GLU A 55 23.129 1.639 0.865 1.00 0.00 H new