USER MOD reduce.3.24.130724 H: found=0, std=0, add=370, rem=0, adj=12 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 Single : A 13 GLN : amide:sc= 0 K(o=0,f=-0.75) USER MOD Single : A 18 MET CE :methyl -124:sc= -1.27 (180deg=-2.23!) USER MOD Single : A 22 SER OG : rot -103:sc= 1.08 USER MOD Single : A 23 GLN :FLIP amide:sc= -0.546 F(o=-2.4!,f=-0.55) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc=-0.000734 USER MOD Single : A 29 GLN : amide:sc= 0 K(o=0,f=-0.9) USER MOD Single : A 32 THR OG1 : rot -12:sc= 1.04 USER MOD Single : A 34 CYS SG : rot 7:sc= 0.726 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0429) USER MOD Single : A 42 CYS SG : rot 80:sc= -1.38 USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot 180:sc= -0.0937 USER MOD Single : A 53 GLN : amide:sc= -0.128 K(o=-0.13,f=-0.72) USER MOD Single : A 54 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 153 N GLU A 10 9.522 -4.296 13.133 1.00 0.00 N ATOM 154 CA GLU A 10 9.865 -3.364 14.196 1.00 0.00 C ATOM 155 C GLU A 10 11.330 -3.508 14.600 1.00 0.00 C ATOM 156 O GLU A 10 12.034 -2.515 14.778 1.00 0.00 O ATOM 157 CB GLU A 10 8.965 -3.609 15.403 1.00 0.00 C ATOM 158 CG GLU A 10 9.161 -2.614 16.532 1.00 0.00 C ATOM 159 CD GLU A 10 8.191 -2.850 17.666 1.00 0.00 C ATOM 160 OE1 GLU A 10 7.072 -2.298 17.619 1.00 0.00 O ATOM 161 OE2 GLU A 10 8.536 -3.606 18.599 1.00 0.00 O ATOM 0 HA GLU A 10 9.713 -2.349 13.828 1.00 0.00 H new ATOM 0 HB2 GLU A 10 7.924 -3.576 15.080 1.00 0.00 H new ATOM 0 HB3 GLU A 10 9.149 -4.614 15.782 1.00 0.00 H new ATOM 0 HG2 GLU A 10 10.182 -2.687 16.907 1.00 0.00 H new ATOM 0 HG3 GLU A 10 9.033 -1.601 16.150 1.00 0.00 H new ATOM 168 N VAL A 11 11.786 -4.749 14.725 1.00 0.00 N ATOM 169 CA VAL A 11 13.159 -5.026 15.126 1.00 0.00 C ATOM 170 C VAL A 11 14.127 -4.619 14.018 1.00 0.00 C ATOM 171 O VAL A 11 15.150 -3.986 14.273 1.00 0.00 O ATOM 172 CB VAL A 11 13.357 -6.523 15.459 1.00 0.00 C ATOM 173 CG1 VAL A 11 14.772 -6.786 15.948 1.00 0.00 C ATOM 174 CG2 VAL A 11 12.339 -6.982 16.495 1.00 0.00 C ATOM 0 H VAL A 11 11.222 -5.582 14.554 1.00 0.00 H new ATOM 0 HA VAL A 11 13.365 -4.442 16.023 1.00 0.00 H new ATOM 0 HB VAL A 11 13.201 -7.097 14.545 1.00 0.00 H new ATOM 0 HG11 VAL A 11 14.887 -7.846 16.176 1.00 0.00 H new ATOM 0 HG12 VAL A 11 15.484 -6.502 15.173 1.00 0.00 H new ATOM 0 HG13 VAL A 11 14.961 -6.199 16.847 1.00 0.00 H new ATOM 0 HG21 VAL A 11 12.495 -8.038 16.716 1.00 0.00 H new ATOM 0 HG22 VAL A 11 12.461 -6.399 17.408 1.00 0.00 H new ATOM 0 HG23 VAL A 11 11.332 -6.838 16.104 1.00 0.00 H new ATOM 184 N ARG A 12 13.778 -4.971 12.786 1.00 0.00 N ATOM 185 CA ARG A 12 14.587 -4.629 11.623 1.00 0.00 C ATOM 186 C ARG A 12 14.682 -3.111 11.464 1.00 0.00 C ATOM 187 O ARG A 12 15.748 -2.563 11.177 1.00 0.00 O ATOM 188 CB ARG A 12 13.975 -5.265 10.371 1.00 0.00 C ATOM 189 CG ARG A 12 14.786 -5.054 9.104 1.00 0.00 C ATOM 190 CD ARG A 12 14.193 -5.820 7.929 1.00 0.00 C ATOM 191 NE ARG A 12 12.884 -5.304 7.526 1.00 0.00 N ATOM 192 CZ ARG A 12 11.789 -6.057 7.396 1.00 0.00 C ATOM 193 NH1 ARG A 12 11.821 -7.351 7.699 1.00 0.00 N ATOM 194 NH2 ARG A 12 10.659 -5.512 6.967 1.00 0.00 N ATOM 0 H ARG A 12 12.933 -5.498 12.566 1.00 0.00 H new ATOM 0 HA ARG A 12 15.596 -5.017 11.762 1.00 0.00 H new ATOM 0 HB2 ARG A 12 13.860 -6.335 10.541 1.00 0.00 H new ATOM 0 HB3 ARG A 12 12.976 -4.856 10.221 1.00 0.00 H new ATOM 0 HG2 ARG A 12 14.822 -3.991 8.866 1.00 0.00 H new ATOM 0 HG3 ARG A 12 15.813 -5.378 9.270 1.00 0.00 H new ATOM 0 HD2 ARG A 12 14.877 -5.766 7.082 1.00 0.00 H new ATOM 0 HD3 ARG A 12 14.098 -6.872 8.196 1.00 0.00 H new ATOM 0 HE ARG A 12 12.803 -4.306 7.332 1.00 0.00 H new ATOM 0 HH11 ARG A 12 12.686 -7.775 8.033 1.00 0.00 H new ATOM 0 HH12 ARG A 12 10.980 -7.920 7.597 1.00 0.00 H new ATOM 0 HH21 ARG A 12 10.627 -4.519 6.737 1.00 0.00 H new ATOM 0 HH22 ARG A 12 9.822 -6.086 6.867 1.00 0.00 H new ATOM 208 N GLN A 13 13.554 -2.447 11.674 1.00 0.00 N ATOM 209 CA GLN A 13 13.469 -0.996 11.588 1.00 0.00 C ATOM 210 C GLN A 13 14.287 -0.344 12.701 1.00 0.00 C ATOM 211 O GLN A 13 15.077 0.566 12.450 1.00 0.00 O ATOM 212 CB GLN A 13 12.005 -0.569 11.686 1.00 0.00 C ATOM 213 CG GLN A 13 11.766 0.921 11.541 1.00 0.00 C ATOM 214 CD GLN A 13 10.291 1.268 11.602 1.00 0.00 C ATOM 215 OE1 GLN A 13 9.436 0.478 11.193 1.00 0.00 O ATOM 216 NE2 GLN A 13 9.974 2.443 12.117 1.00 0.00 N ATOM 0 H GLN A 13 12.671 -2.900 11.909 1.00 0.00 H new ATOM 0 HA GLN A 13 13.878 -0.670 10.632 1.00 0.00 H new ATOM 0 HB2 GLN A 13 11.437 -1.090 10.916 1.00 0.00 H new ATOM 0 HB3 GLN A 13 11.610 -0.894 12.649 1.00 0.00 H new ATOM 0 HG2 GLN A 13 12.296 1.452 12.332 1.00 0.00 H new ATOM 0 HG3 GLN A 13 12.180 1.264 10.593 1.00 0.00 H new ATOM 0 HE21 GLN A 13 10.708 3.071 12.445 1.00 0.00 H new ATOM 0 HE22 GLN A 13 8.995 2.722 12.186 1.00 0.00 H new ATOM 225 N ARG A 14 14.102 -0.829 13.928 1.00 0.00 N ATOM 226 CA ARG A 14 14.823 -0.308 15.085 1.00 0.00 C ATOM 227 C ARG A 14 16.327 -0.491 14.916 1.00 0.00 C ATOM 228 O ARG A 14 17.111 0.371 15.311 1.00 0.00 O ATOM 229 CB ARG A 14 14.350 -1.009 16.361 1.00 0.00 C ATOM 230 CG ARG A 14 15.057 -0.540 17.622 1.00 0.00 C ATOM 231 CD ARG A 14 14.591 -1.318 18.840 1.00 0.00 C ATOM 232 NE ARG A 14 13.175 -1.104 19.123 1.00 0.00 N ATOM 233 CZ ARG A 14 12.300 -2.083 19.353 1.00 0.00 C ATOM 234 NH1 ARG A 14 12.678 -3.357 19.294 1.00 0.00 N ATOM 235 NH2 ARG A 14 11.042 -1.784 19.645 1.00 0.00 N ATOM 0 H ARG A 14 13.455 -1.587 14.146 1.00 0.00 H new ATOM 0 HA ARG A 14 14.614 0.759 15.165 1.00 0.00 H new ATOM 0 HB2 ARG A 14 13.278 -0.847 16.476 1.00 0.00 H new ATOM 0 HB3 ARG A 14 14.500 -2.083 16.250 1.00 0.00 H new ATOM 0 HG2 ARG A 14 16.134 -0.659 17.503 1.00 0.00 H new ATOM 0 HG3 ARG A 14 14.868 0.523 17.773 1.00 0.00 H new ATOM 0 HD2 ARG A 14 14.771 -2.381 18.681 1.00 0.00 H new ATOM 0 HD3 ARG A 14 15.182 -1.021 19.707 1.00 0.00 H new ATOM 0 HE ARG A 14 12.833 -0.143 19.146 1.00 0.00 H new ATOM 0 HH11 ARG A 14 13.645 -3.592 19.071 1.00 0.00 H new ATOM 0 HH12 ARG A 14 12.001 -4.099 19.472 1.00 0.00 H new ATOM 0 HH21 ARG A 14 10.748 -0.809 19.693 1.00 0.00 H new ATOM 0 HH22 ARG A 14 10.368 -2.529 19.822 1.00 0.00 H new ATOM 249 N ALA A 15 16.720 -1.616 14.326 1.00 0.00 N ATOM 250 CA ALA A 15 18.125 -1.906 14.076 1.00 0.00 C ATOM 251 C ALA A 15 18.767 -0.805 13.244 1.00 0.00 C ATOM 252 O ALA A 15 19.696 -0.139 13.698 1.00 0.00 O ATOM 253 CB ALA A 15 18.266 -3.251 13.380 1.00 0.00 C ATOM 0 H ALA A 15 16.079 -2.345 14.011 1.00 0.00 H new ATOM 0 HA ALA A 15 18.643 -1.950 15.034 1.00 0.00 H new ATOM 0 HB1 ALA A 15 19.321 -3.458 13.198 1.00 0.00 H new ATOM 0 HB2 ALA A 15 17.847 -4.034 14.012 1.00 0.00 H new ATOM 0 HB3 ALA A 15 17.732 -3.227 12.430 1.00 0.00 H new ATOM 259 N VAL A 16 18.245 -0.602 12.042 1.00 0.00 N ATOM 260 CA VAL A 16 18.757 0.429 11.144 1.00 0.00 C ATOM 261 C VAL A 16 18.660 1.806 11.798 1.00 0.00 C ATOM 262 O VAL A 16 19.573 2.627 11.688 1.00 0.00 O ATOM 263 CB VAL A 16 17.991 0.440 9.803 1.00 0.00 C ATOM 264 CG1 VAL A 16 18.576 1.474 8.850 1.00 0.00 C ATOM 265 CG2 VAL A 16 18.016 -0.941 9.169 1.00 0.00 C ATOM 0 H VAL A 16 17.465 -1.139 11.664 1.00 0.00 H new ATOM 0 HA VAL A 16 19.803 0.196 10.943 1.00 0.00 H new ATOM 0 HB VAL A 16 16.955 0.714 10.005 1.00 0.00 H new ATOM 0 HG11 VAL A 16 18.019 1.462 7.913 1.00 0.00 H new ATOM 0 HG12 VAL A 16 18.507 2.464 9.300 1.00 0.00 H new ATOM 0 HG13 VAL A 16 19.622 1.237 8.653 1.00 0.00 H new ATOM 0 HG21 VAL A 16 17.472 -0.918 8.225 1.00 0.00 H new ATOM 0 HG22 VAL A 16 19.048 -1.239 8.986 1.00 0.00 H new ATOM 0 HG23 VAL A 16 17.545 -1.658 9.841 1.00 0.00 H new ATOM 275 N ARG A 17 17.552 2.031 12.492 1.00 0.00 N ATOM 276 CA ARG A 17 17.309 3.280 13.205 1.00 0.00 C ATOM 277 C ARG A 17 18.434 3.587 14.191 1.00 0.00 C ATOM 278 O ARG A 17 19.037 4.661 14.142 1.00 0.00 O ATOM 279 CB ARG A 17 15.974 3.184 13.952 1.00 0.00 C ATOM 280 CG ARG A 17 15.663 4.379 14.831 1.00 0.00 C ATOM 281 CD ARG A 17 15.334 5.614 14.015 1.00 0.00 C ATOM 282 NE ARG A 17 15.114 6.771 14.875 1.00 0.00 N ATOM 283 CZ ARG A 17 14.065 7.586 14.788 1.00 0.00 C ATOM 284 NH1 ARG A 17 13.105 7.360 13.897 1.00 0.00 N ATOM 285 NH2 ARG A 17 13.962 8.620 15.613 1.00 0.00 N ATOM 0 H ARG A 17 16.795 1.353 12.577 1.00 0.00 H new ATOM 0 HA ARG A 17 17.272 4.091 12.477 1.00 0.00 H new ATOM 0 HB2 ARG A 17 15.172 3.065 13.224 1.00 0.00 H new ATOM 0 HB3 ARG A 17 15.980 2.286 14.569 1.00 0.00 H new ATOM 0 HG2 ARG A 17 14.823 4.141 15.483 1.00 0.00 H new ATOM 0 HG3 ARG A 17 16.517 4.587 15.475 1.00 0.00 H new ATOM 0 HD2 ARG A 17 16.149 5.823 13.322 1.00 0.00 H new ATOM 0 HD3 ARG A 17 14.443 5.430 13.414 1.00 0.00 H new ATOM 0 HE ARG A 17 15.812 6.969 15.592 1.00 0.00 H new ATOM 0 HH11 ARG A 17 13.168 6.556 13.272 1.00 0.00 H new ATOM 0 HH12 ARG A 17 12.305 7.990 13.838 1.00 0.00 H new ATOM 0 HH21 ARG A 17 14.686 8.789 16.312 1.00 0.00 H new ATOM 0 HH22 ARG A 17 13.159 9.246 15.548 1.00 0.00 H new ATOM 299 N MET A 18 18.722 2.633 15.072 1.00 0.00 N ATOM 300 CA MET A 18 19.712 2.835 16.126 1.00 0.00 C ATOM 301 C MET A 18 21.115 2.990 15.554 1.00 0.00 C ATOM 302 O MET A 18 21.943 3.703 16.119 1.00 0.00 O ATOM 303 CB MET A 18 19.675 1.685 17.138 1.00 0.00 C ATOM 304 CG MET A 18 18.396 1.641 17.960 1.00 0.00 C ATOM 305 SD MET A 18 18.459 0.436 19.305 1.00 0.00 S ATOM 306 CE MET A 18 18.751 -1.083 18.401 1.00 0.00 C ATOM 0 H MET A 18 18.284 1.712 15.077 1.00 0.00 H new ATOM 0 HA MET A 18 19.454 3.761 16.640 1.00 0.00 H new ATOM 0 HB2 MET A 18 19.789 0.740 16.607 1.00 0.00 H new ATOM 0 HB3 MET A 18 20.527 1.777 17.811 1.00 0.00 H new ATOM 0 HG2 MET A 18 18.204 2.630 18.375 1.00 0.00 H new ATOM 0 HG3 MET A 18 17.558 1.402 17.305 1.00 0.00 H new ATOM 0 HE1 MET A 18 17.972 -1.806 18.643 1.00 0.00 H new ATOM 0 HE2 MET A 18 18.737 -0.878 17.331 1.00 0.00 H new ATOM 0 HE3 MET A 18 19.723 -1.491 18.679 1.00 0.00 H new ATOM 316 N VAL A 19 21.378 2.332 14.432 1.00 0.00 N ATOM 317 CA VAL A 19 22.674 2.444 13.767 1.00 0.00 C ATOM 318 C VAL A 19 22.890 3.859 13.230 1.00 0.00 C ATOM 319 O VAL A 19 23.982 4.416 13.339 1.00 0.00 O ATOM 320 CB VAL A 19 22.814 1.430 12.609 1.00 0.00 C ATOM 321 CG1 VAL A 19 24.130 1.624 11.867 1.00 0.00 C ATOM 322 CG2 VAL A 19 22.715 0.007 13.133 1.00 0.00 C ATOM 0 H VAL A 19 20.714 1.716 13.963 1.00 0.00 H new ATOM 0 HA VAL A 19 23.434 2.220 14.516 1.00 0.00 H new ATOM 0 HB VAL A 19 21.997 1.606 11.909 1.00 0.00 H new ATOM 0 HG11 VAL A 19 24.202 0.897 11.058 1.00 0.00 H new ATOM 0 HG12 VAL A 19 24.170 2.632 11.454 1.00 0.00 H new ATOM 0 HG13 VAL A 19 24.961 1.482 12.557 1.00 0.00 H new ATOM 0 HG21 VAL A 19 22.816 -0.694 12.304 1.00 0.00 H new ATOM 0 HG22 VAL A 19 23.510 -0.170 13.857 1.00 0.00 H new ATOM 0 HG23 VAL A 19 21.748 -0.137 13.614 1.00 0.00 H new ATOM 332 N LEU A 20 21.838 4.443 12.672 1.00 0.00 N ATOM 333 CA LEU A 20 21.921 5.783 12.106 1.00 0.00 C ATOM 334 C LEU A 20 22.129 6.831 13.191 1.00 0.00 C ATOM 335 O LEU A 20 23.011 7.681 13.079 1.00 0.00 O ATOM 336 CB LEU A 20 20.658 6.104 11.304 1.00 0.00 C ATOM 337 CG LEU A 20 20.432 5.227 10.073 1.00 0.00 C ATOM 338 CD1 LEU A 20 19.132 5.601 9.384 1.00 0.00 C ATOM 339 CD2 LEU A 20 21.596 5.352 9.102 1.00 0.00 C ATOM 0 H LEU A 20 20.917 4.010 12.599 1.00 0.00 H new ATOM 0 HA LEU A 20 22.783 5.808 11.439 1.00 0.00 H new ATOM 0 HB2 LEU A 20 19.794 6.009 11.962 1.00 0.00 H new ATOM 0 HB3 LEU A 20 20.703 7.146 10.986 1.00 0.00 H new ATOM 0 HG LEU A 20 20.367 4.190 10.403 1.00 0.00 H new ATOM 0 HD11 LEU A 20 18.988 4.966 8.510 1.00 0.00 H new ATOM 0 HD12 LEU A 20 18.301 5.461 10.075 1.00 0.00 H new ATOM 0 HD13 LEU A 20 19.173 6.645 9.072 1.00 0.00 H new ATOM 0 HD21 LEU A 20 21.414 4.720 8.233 1.00 0.00 H new ATOM 0 HD22 LEU A 20 21.693 6.389 8.782 1.00 0.00 H new ATOM 0 HD23 LEU A 20 22.516 5.037 9.594 1.00 0.00 H new ATOM 351 N GLU A 21 21.334 6.750 14.252 1.00 0.00 N ATOM 352 CA GLU A 21 21.384 7.747 15.314 1.00 0.00 C ATOM 353 C GLU A 21 22.712 7.709 16.073 1.00 0.00 C ATOM 354 O GLU A 21 23.163 8.728 16.594 1.00 0.00 O ATOM 355 CB GLU A 21 20.214 7.571 16.277 1.00 0.00 C ATOM 356 CG GLU A 21 18.861 7.803 15.627 1.00 0.00 C ATOM 357 CD GLU A 21 17.736 7.898 16.634 1.00 0.00 C ATOM 358 OE1 GLU A 21 17.609 8.948 17.291 1.00 0.00 O ATOM 359 OE2 GLU A 21 16.960 6.932 16.766 1.00 0.00 O ATOM 0 H GLU A 21 20.650 6.008 14.399 1.00 0.00 H new ATOM 0 HA GLU A 21 21.305 8.726 14.841 1.00 0.00 H new ATOM 0 HB2 GLU A 21 20.242 6.563 16.692 1.00 0.00 H new ATOM 0 HB3 GLU A 21 20.332 8.262 17.111 1.00 0.00 H new ATOM 0 HG2 GLU A 21 18.897 8.722 15.041 1.00 0.00 H new ATOM 0 HG3 GLU A 21 18.653 6.990 14.932 1.00 0.00 H new ATOM 366 N SER A 22 23.340 6.541 16.131 1.00 0.00 N ATOM 367 CA SER A 22 24.647 6.420 16.758 1.00 0.00 C ATOM 368 C SER A 22 25.739 6.870 15.791 1.00 0.00 C ATOM 369 O SER A 22 26.760 7.429 16.198 1.00 0.00 O ATOM 370 CB SER A 22 24.882 4.981 17.219 1.00 0.00 C ATOM 371 OG SER A 22 24.581 4.062 16.184 1.00 0.00 O ATOM 0 H SER A 22 22.967 5.670 15.754 1.00 0.00 H new ATOM 0 HA SER A 22 24.681 7.067 17.635 1.00 0.00 H new ATOM 0 HB2 SER A 22 25.920 4.859 17.528 1.00 0.00 H new ATOM 0 HB3 SER A 22 24.263 4.769 18.091 1.00 0.00 H new ATOM 0 HG SER A 22 23.708 3.650 16.356 1.00 0.00 H new ATOM 377 N GLN A 23 25.500 6.645 14.503 1.00 0.00 N ATOM 378 CA GLN A 23 26.401 7.105 13.451 1.00 0.00 C ATOM 379 C GLN A 23 26.435 8.633 13.439 1.00 0.00 C ATOM 380 O GLN A 23 27.365 9.247 12.920 1.00 0.00 O ATOM 381 CB GLN A 23 25.945 6.544 12.092 1.00 0.00 C ATOM 382 CG GLN A 23 26.880 6.832 10.920 1.00 0.00 C ATOM 383 CD GLN A 23 26.609 8.165 10.242 1.00 0.00 C ATOM 384 OE1 GLN A 23 25.357 8.597 10.260 1.00 0.00 O flip ATOM 385 NE2 GLN A 23 27.519 8.798 9.702 1.00 0.00 N flip ATOM 0 H GLN A 23 24.682 6.142 14.160 1.00 0.00 H new ATOM 0 HA GLN A 23 27.411 6.742 13.643 1.00 0.00 H new ATOM 0 HB2 GLN A 23 25.827 5.464 12.184 1.00 0.00 H new ATOM 0 HB3 GLN A 23 24.962 6.953 11.860 1.00 0.00 H new ATOM 0 HG2 GLN A 23 27.910 6.817 11.275 1.00 0.00 H new ATOM 0 HG3 GLN A 23 26.785 6.033 10.185 1.00 0.00 H new ATOM 0 HE21 GLN A 23 28.470 8.431 9.710 1.00 0.00 H new ATOM 0 HE22 GLN A 23 27.320 9.689 9.247 1.00 0.00 H new ATOM 394 N GLY A 24 25.410 9.239 14.027 1.00 0.00 N ATOM 395 CA GLY A 24 25.365 10.680 14.165 1.00 0.00 C ATOM 396 C GLY A 24 26.439 11.215 15.095 1.00 0.00 C ATOM 397 O GLY A 24 26.699 12.416 15.121 1.00 0.00 O ATOM 0 H GLY A 24 24.602 8.751 14.414 1.00 0.00 H new ATOM 0 HA2 GLY A 24 25.480 11.138 13.183 1.00 0.00 H new ATOM 0 HA3 GLY A 24 24.385 10.974 14.541 1.00 0.00 H new ATOM 401 N GLU A 25 27.066 10.330 15.861 1.00 0.00 N ATOM 402 CA GLU A 25 28.143 10.732 16.759 1.00 0.00 C ATOM 403 C GLU A 25 29.443 10.022 16.402 1.00 0.00 C ATOM 404 O GLU A 25 30.504 10.642 16.344 1.00 0.00 O ATOM 405 CB GLU A 25 27.775 10.438 18.211 1.00 0.00 C ATOM 406 CG GLU A 25 26.473 11.080 18.646 1.00 0.00 C ATOM 407 CD GLU A 25 26.287 11.038 20.143 1.00 0.00 C ATOM 408 OE1 GLU A 25 26.165 9.932 20.700 1.00 0.00 O ATOM 409 OE2 GLU A 25 26.281 12.118 20.774 1.00 0.00 O ATOM 0 H GLU A 25 26.849 9.334 15.879 1.00 0.00 H new ATOM 0 HA GLU A 25 28.288 11.806 16.643 1.00 0.00 H new ATOM 0 HB2 GLU A 25 27.703 9.359 18.348 1.00 0.00 H new ATOM 0 HB3 GLU A 25 28.578 10.788 18.859 1.00 0.00 H new ATOM 0 HG2 GLU A 25 26.450 12.116 18.308 1.00 0.00 H new ATOM 0 HG3 GLU A 25 25.639 10.569 18.164 1.00 0.00 H new ATOM 416 N TYR A 26 29.360 8.722 16.167 1.00 0.00 N ATOM 417 CA TYR A 26 30.530 7.948 15.781 1.00 0.00 C ATOM 418 C TYR A 26 30.834 8.160 14.305 1.00 0.00 C ATOM 419 O TYR A 26 29.930 8.164 13.472 1.00 0.00 O ATOM 420 CB TYR A 26 30.322 6.459 16.067 1.00 0.00 C ATOM 421 CG TYR A 26 30.138 6.133 17.533 1.00 0.00 C ATOM 422 CD1 TYR A 26 31.230 5.916 18.361 1.00 0.00 C ATOM 423 CD2 TYR A 26 28.868 6.033 18.086 1.00 0.00 C ATOM 424 CE1 TYR A 26 31.063 5.610 19.698 1.00 0.00 C ATOM 425 CE2 TYR A 26 28.692 5.726 19.421 1.00 0.00 C ATOM 426 CZ TYR A 26 29.792 5.514 20.221 1.00 0.00 C ATOM 427 OH TYR A 26 29.621 5.202 21.551 1.00 0.00 O ATOM 0 H TYR A 26 28.498 8.182 16.236 1.00 0.00 H new ATOM 0 HA TYR A 26 31.377 8.293 16.374 1.00 0.00 H new ATOM 0 HB2 TYR A 26 29.448 6.113 15.516 1.00 0.00 H new ATOM 0 HB3 TYR A 26 31.179 5.903 15.687 1.00 0.00 H new ATOM 0 HD1 TYR A 26 32.228 5.987 17.953 1.00 0.00 H new ATOM 0 HD2 TYR A 26 28.003 6.198 17.461 1.00 0.00 H new ATOM 0 HE1 TYR A 26 31.924 5.447 20.329 1.00 0.00 H new ATOM 0 HE2 TYR A 26 27.697 5.653 19.835 1.00 0.00 H new ATOM 0 HH TYR A 26 28.664 5.175 21.760 1.00 0.00 H new ATOM 437 N ASP A 27 32.103 8.350 13.992 1.00 0.00 N ATOM 438 CA ASP A 27 32.522 8.595 12.617 1.00 0.00 C ATOM 439 C ASP A 27 32.379 7.333 11.779 1.00 0.00 C ATOM 440 O ASP A 27 31.885 7.368 10.655 1.00 0.00 O ATOM 441 CB ASP A 27 33.968 9.087 12.581 1.00 0.00 C ATOM 442 CG ASP A 27 34.465 9.316 11.171 1.00 0.00 C ATOM 443 OD1 ASP A 27 34.144 10.373 10.588 1.00 0.00 O ATOM 444 OD2 ASP A 27 35.179 8.445 10.636 1.00 0.00 O ATOM 0 H ASP A 27 32.865 8.340 14.670 1.00 0.00 H new ATOM 0 HA ASP A 27 31.877 9.366 12.196 1.00 0.00 H new ATOM 0 HB2 ASP A 27 34.047 10.016 13.146 1.00 0.00 H new ATOM 0 HB3 ASP A 27 34.609 8.357 13.075 1.00 0.00 H new ATOM 449 N SER A 28 32.806 6.218 12.343 1.00 0.00 N ATOM 450 CA SER A 28 32.723 4.944 11.659 1.00 0.00 C ATOM 451 C SER A 28 31.391 4.268 11.958 1.00 0.00 C ATOM 452 O SER A 28 31.053 4.020 13.118 1.00 0.00 O ATOM 453 CB SER A 28 33.880 4.039 12.081 1.00 0.00 C ATOM 454 OG SER A 28 33.842 2.805 11.386 1.00 0.00 O ATOM 0 H SER A 28 33.215 6.171 13.276 1.00 0.00 H new ATOM 0 HA SER A 28 32.791 5.122 10.586 1.00 0.00 H new ATOM 0 HB2 SER A 28 34.828 4.541 11.886 1.00 0.00 H new ATOM 0 HB3 SER A 28 33.831 3.857 13.155 1.00 0.00 H new ATOM 0 HG SER A 28 34.593 2.245 11.673 1.00 0.00 H new ATOM 460 N GLN A 29 30.638 3.975 10.909 1.00 0.00 N ATOM 461 CA GLN A 29 29.373 3.282 11.058 1.00 0.00 C ATOM 462 C GLN A 29 29.633 1.813 11.363 1.00 0.00 C ATOM 463 O GLN A 29 28.798 1.125 11.938 1.00 0.00 O ATOM 464 CB GLN A 29 28.531 3.432 9.793 1.00 0.00 C ATOM 465 CG GLN A 29 27.134 2.856 9.919 1.00 0.00 C ATOM 466 CD GLN A 29 26.280 3.135 8.702 1.00 0.00 C ATOM 467 OE1 GLN A 29 26.452 4.147 8.027 1.00 0.00 O ATOM 468 NE2 GLN A 29 25.347 2.244 8.418 1.00 0.00 N ATOM 0 H GLN A 29 30.883 4.207 9.947 1.00 0.00 H new ATOM 0 HA GLN A 29 28.816 3.722 11.885 1.00 0.00 H new ATOM 0 HB2 GLN A 29 28.457 4.490 9.540 1.00 0.00 H new ATOM 0 HB3 GLN A 29 29.044 2.941 8.966 1.00 0.00 H new ATOM 0 HG2 GLN A 29 27.201 1.779 10.072 1.00 0.00 H new ATOM 0 HG3 GLN A 29 26.650 3.274 10.802 1.00 0.00 H new ATOM 0 HE21 GLN A 29 25.237 1.416 9.004 1.00 0.00 H new ATOM 0 HE22 GLN A 29 24.737 2.384 7.613 1.00 0.00 H new ATOM 477 N TRP A 30 30.816 1.344 10.997 1.00 0.00 N ATOM 478 CA TRP A 30 31.226 -0.013 11.321 1.00 0.00 C ATOM 479 C TRP A 30 31.387 -0.153 12.828 1.00 0.00 C ATOM 480 O TRP A 30 31.163 -1.224 13.397 1.00 0.00 O ATOM 481 CB TRP A 30 32.534 -0.366 10.606 1.00 0.00 C ATOM 482 CG TRP A 30 32.405 -0.391 9.117 1.00 0.00 C ATOM 483 CD1 TRP A 30 32.508 0.673 8.271 1.00 0.00 C ATOM 484 CD2 TRP A 30 32.151 -1.536 8.295 1.00 0.00 C ATOM 485 NE1 TRP A 30 32.327 0.263 6.973 1.00 0.00 N ATOM 486 CE2 TRP A 30 32.109 -1.090 6.961 1.00 0.00 C ATOM 487 CE3 TRP A 30 31.955 -2.896 8.558 1.00 0.00 C ATOM 488 CZ2 TRP A 30 31.881 -1.953 5.893 1.00 0.00 C ATOM 489 CZ3 TRP A 30 31.726 -3.752 7.495 1.00 0.00 C ATOM 490 CH2 TRP A 30 31.693 -3.278 6.179 1.00 0.00 C ATOM 0 H TRP A 30 31.508 1.883 10.476 1.00 0.00 H new ATOM 0 HA TRP A 30 30.457 -0.706 10.980 1.00 0.00 H new ATOM 0 HB2 TRP A 30 33.300 0.358 10.885 1.00 0.00 H new ATOM 0 HB3 TRP A 30 32.877 -1.342 10.951 1.00 0.00 H new ATOM 0 HD1 TRP A 30 32.703 1.690 8.577 1.00 0.00 H new ATOM 0 HE1 TRP A 30 32.351 0.867 6.151 1.00 0.00 H new ATOM 0 HE3 TRP A 30 31.982 -3.270 9.571 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 31.853 -1.590 4.876 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 31.570 -4.804 7.684 1.00 0.00 H new ATOM 0 HH2 TRP A 30 31.515 -3.973 5.371 1.00 0.00 H new ATOM 501 N ALA A 31 31.739 0.956 13.471 1.00 0.00 N ATOM 502 CA ALA A 31 31.923 0.987 14.912 1.00 0.00 C ATOM 503 C ALA A 31 30.584 0.933 15.637 1.00 0.00 C ATOM 504 O ALA A 31 30.486 0.377 16.733 1.00 0.00 O ATOM 505 CB ALA A 31 32.694 2.233 15.321 1.00 0.00 C ATOM 0 H ALA A 31 31.903 1.851 13.009 1.00 0.00 H new ATOM 0 HA ALA A 31 32.499 0.107 15.197 1.00 0.00 H new ATOM 0 HB1 ALA A 31 32.824 2.242 16.403 1.00 0.00 H new ATOM 0 HB2 ALA A 31 33.671 2.231 14.838 1.00 0.00 H new ATOM 0 HB3 ALA A 31 32.140 3.120 15.015 1.00 0.00 H new ATOM 511 N THR A 32 29.553 1.505 15.029 1.00 0.00 N ATOM 512 CA THR A 32 28.231 1.498 15.635 1.00 0.00 C ATOM 513 C THR A 32 27.568 0.139 15.445 1.00 0.00 C ATOM 514 O THR A 32 26.798 -0.310 16.292 1.00 0.00 O ATOM 515 CB THR A 32 27.330 2.615 15.066 1.00 0.00 C ATOM 516 OG1 THR A 32 27.191 2.476 13.652 1.00 0.00 O ATOM 517 CG2 THR A 32 27.906 3.984 15.377 1.00 0.00 C ATOM 0 H THR A 32 29.606 1.975 14.125 1.00 0.00 H new ATOM 0 HA THR A 32 28.359 1.689 16.700 1.00 0.00 H new ATOM 0 HB THR A 32 26.351 2.523 15.537 1.00 0.00 H new ATOM 0 HG1 THR A 32 27.849 1.830 13.321 1.00 0.00 H new ATOM 0 HG21 THR A 32 27.254 4.755 14.966 1.00 0.00 H new ATOM 0 HG22 THR A 32 27.981 4.110 16.457 1.00 0.00 H new ATOM 0 HG23 THR A 32 28.897 4.072 14.931 1.00 0.00 H new ATOM 525 N ILE A 33 27.895 -0.523 14.339 1.00 0.00 N ATOM 526 CA ILE A 33 27.386 -1.860 14.062 1.00 0.00 C ATOM 527 C ILE A 33 27.739 -2.825 15.197 1.00 0.00 C ATOM 528 O ILE A 33 26.877 -3.526 15.723 1.00 0.00 O ATOM 529 CB ILE A 33 27.940 -2.408 12.726 1.00 0.00 C ATOM 530 CG1 ILE A 33 27.426 -1.566 11.553 1.00 0.00 C ATOM 531 CG2 ILE A 33 27.554 -3.868 12.539 1.00 0.00 C ATOM 532 CD1 ILE A 33 27.973 -1.992 10.207 1.00 0.00 C ATOM 0 H ILE A 33 28.513 -0.152 13.618 1.00 0.00 H new ATOM 0 HA ILE A 33 26.302 -1.782 13.984 1.00 0.00 H new ATOM 0 HB ILE A 33 29.028 -2.344 12.754 1.00 0.00 H new ATOM 0 HG12 ILE A 33 26.338 -1.623 11.527 1.00 0.00 H new ATOM 0 HG13 ILE A 33 27.686 -0.522 11.726 1.00 0.00 H new ATOM 0 HG21 ILE A 33 27.954 -4.232 11.593 1.00 0.00 H new ATOM 0 HG22 ILE A 33 27.963 -4.460 13.358 1.00 0.00 H new ATOM 0 HG23 ILE A 33 26.468 -3.959 12.532 1.00 0.00 H new ATOM 0 HD11 ILE A 33 27.563 -1.349 9.428 1.00 0.00 H new ATOM 0 HD12 ILE A 33 29.060 -1.908 10.213 1.00 0.00 H new ATOM 0 HD13 ILE A 33 27.690 -3.026 10.010 1.00 0.00 H new ATOM 544 N CYS A 34 29.003 -2.836 15.599 1.00 0.00 N ATOM 545 CA CYS A 34 29.445 -3.734 16.660 1.00 0.00 C ATOM 546 C CYS A 34 29.089 -3.179 18.038 1.00 0.00 C ATOM 547 O CYS A 34 29.241 -3.862 19.051 1.00 0.00 O ATOM 548 CB CYS A 34 30.952 -3.984 16.551 1.00 0.00 C ATOM 549 SG CYS A 34 31.937 -2.478 16.397 1.00 0.00 S ATOM 0 H CYS A 34 29.735 -2.240 15.212 1.00 0.00 H new ATOM 0 HA CYS A 34 28.924 -4.684 16.540 1.00 0.00 H new ATOM 0 HB2 CYS A 34 31.283 -4.534 17.432 1.00 0.00 H new ATOM 0 HB3 CYS A 34 31.143 -4.621 15.687 1.00 0.00 H new ATOM 0 HG CYS A 34 31.172 -1.440 16.562 1.00 0.00 H new ATOM 555 N SER A 35 28.601 -1.946 18.068 1.00 0.00 N ATOM 556 CA SER A 35 28.231 -1.294 19.320 1.00 0.00 C ATOM 557 C SER A 35 26.748 -1.529 19.631 1.00 0.00 C ATOM 558 O SER A 35 26.365 -1.724 20.786 1.00 0.00 O ATOM 559 CB SER A 35 28.531 0.208 19.231 1.00 0.00 C ATOM 560 OG SER A 35 28.358 0.855 20.478 1.00 0.00 O ATOM 0 H SER A 35 28.451 -1.374 17.237 1.00 0.00 H new ATOM 0 HA SER A 35 28.820 -1.724 20.130 1.00 0.00 H new ATOM 0 HB2 SER A 35 29.554 0.354 18.885 1.00 0.00 H new ATOM 0 HB3 SER A 35 27.876 0.666 18.490 1.00 0.00 H new ATOM 0 HG SER A 35 28.559 1.809 20.382 1.00 0.00 H new ATOM 566 N ILE A 36 25.923 -1.520 18.592 1.00 0.00 N ATOM 567 CA ILE A 36 24.481 -1.708 18.744 1.00 0.00 C ATOM 568 C ILE A 36 24.116 -3.195 18.718 1.00 0.00 C ATOM 569 O ILE A 36 23.089 -3.605 19.262 1.00 0.00 O ATOM 570 CB ILE A 36 23.703 -0.918 17.652 1.00 0.00 C ATOM 571 CG1 ILE A 36 23.523 0.542 18.084 1.00 0.00 C ATOM 572 CG2 ILE A 36 22.345 -1.539 17.347 1.00 0.00 C ATOM 573 CD1 ILE A 36 24.807 1.340 18.166 1.00 0.00 C ATOM 0 H ILE A 36 26.228 -1.384 17.628 1.00 0.00 H new ATOM 0 HA ILE A 36 24.188 -1.312 19.716 1.00 0.00 H new ATOM 0 HB ILE A 36 24.296 -0.961 16.738 1.00 0.00 H new ATOM 0 HG12 ILE A 36 22.850 1.034 17.382 1.00 0.00 H new ATOM 0 HG13 ILE A 36 23.036 0.561 19.059 1.00 0.00 H new ATOM 0 HG21 ILE A 36 21.841 -0.952 16.579 1.00 0.00 H new ATOM 0 HG22 ILE A 36 22.483 -2.560 16.991 1.00 0.00 H new ATOM 0 HG23 ILE A 36 21.738 -1.550 18.252 1.00 0.00 H new ATOM 0 HD11 ILE A 36 24.582 2.360 18.479 1.00 0.00 H new ATOM 0 HD12 ILE A 36 25.477 0.878 18.891 1.00 0.00 H new ATOM 0 HD13 ILE A 36 25.287 1.358 17.188 1.00 0.00 H new ATOM 585 N ALA A 37 24.992 -4.002 18.125 1.00 0.00 N ATOM 586 CA ALA A 37 24.799 -5.452 18.051 1.00 0.00 C ATOM 587 C ALA A 37 24.441 -6.081 19.413 1.00 0.00 C ATOM 588 O ALA A 37 23.477 -6.846 19.493 1.00 0.00 O ATOM 589 CB ALA A 37 26.036 -6.123 17.469 1.00 0.00 C ATOM 0 H ALA A 37 25.851 -3.674 17.684 1.00 0.00 H new ATOM 0 HA ALA A 37 23.948 -5.621 17.392 1.00 0.00 H new ATOM 0 HB1 ALA A 37 25.877 -7.200 17.421 1.00 0.00 H new ATOM 0 HB2 ALA A 37 26.221 -5.738 16.466 1.00 0.00 H new ATOM 0 HB3 ALA A 37 26.897 -5.912 18.103 1.00 0.00 H new ATOM 595 N PRO A 38 25.184 -5.776 20.508 1.00 0.00 N ATOM 596 CA PRO A 38 24.887 -6.339 21.836 1.00 0.00 C ATOM 597 C PRO A 38 23.552 -5.852 22.396 1.00 0.00 C ATOM 598 O PRO A 38 22.962 -6.497 23.259 1.00 0.00 O ATOM 599 CB PRO A 38 26.040 -5.847 22.721 1.00 0.00 C ATOM 600 CG PRO A 38 27.090 -5.370 21.779 1.00 0.00 C ATOM 601 CD PRO A 38 26.366 -4.898 20.555 1.00 0.00 C ATOM 0 HA PRO A 38 24.803 -7.425 21.792 1.00 0.00 H new ATOM 0 HB2 PRO A 38 25.712 -5.045 23.382 1.00 0.00 H new ATOM 0 HB3 PRO A 38 26.417 -6.649 23.356 1.00 0.00 H new ATOM 0 HG2 PRO A 38 27.674 -4.563 22.222 1.00 0.00 H new ATOM 0 HG3 PRO A 38 27.788 -6.171 21.535 1.00 0.00 H new ATOM 0 HD2 PRO A 38 26.085 -3.848 20.632 1.00 0.00 H new ATOM 0 HD3 PRO A 38 26.979 -4.999 19.660 1.00 0.00 H new ATOM 609 N LYS A 39 23.075 -4.717 21.896 1.00 0.00 N ATOM 610 CA LYS A 39 21.809 -4.152 22.354 1.00 0.00 C ATOM 611 C LYS A 39 20.630 -4.918 21.768 1.00 0.00 C ATOM 612 O LYS A 39 19.579 -5.047 22.399 1.00 0.00 O ATOM 613 CB LYS A 39 21.715 -2.668 21.984 1.00 0.00 C ATOM 614 CG LYS A 39 22.681 -1.790 22.762 1.00 0.00 C ATOM 615 CD LYS A 39 22.341 -1.782 24.242 1.00 0.00 C ATOM 616 CE LYS A 39 23.384 -1.038 25.063 1.00 0.00 C ATOM 617 NZ LYS A 39 23.519 0.384 24.653 1.00 0.00 N ATOM 0 H LYS A 39 23.545 -4.170 21.174 1.00 0.00 H new ATOM 0 HA LYS A 39 21.772 -4.243 23.440 1.00 0.00 H new ATOM 0 HB2 LYS A 39 21.910 -2.554 20.918 1.00 0.00 H new ATOM 0 HB3 LYS A 39 20.697 -2.321 22.161 1.00 0.00 H new ATOM 0 HG2 LYS A 39 23.700 -2.151 22.622 1.00 0.00 H new ATOM 0 HG3 LYS A 39 22.647 -0.773 22.372 1.00 0.00 H new ATOM 0 HD2 LYS A 39 21.366 -1.317 24.387 1.00 0.00 H new ATOM 0 HD3 LYS A 39 22.261 -2.808 24.601 1.00 0.00 H new ATOM 0 HE2 LYS A 39 23.113 -1.085 26.118 1.00 0.00 H new ATOM 0 HE3 LYS A 39 24.348 -1.536 24.959 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 24.178 0.869 25.295 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 23.885 0.432 23.681 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 22.589 0.848 24.696 1.00 0.00 H new ATOM 631 N ILE A 40 20.812 -5.428 20.558 1.00 0.00 N ATOM 632 CA ILE A 40 19.795 -6.238 19.910 1.00 0.00 C ATOM 633 C ILE A 40 19.989 -7.706 20.275 1.00 0.00 C ATOM 634 O ILE A 40 19.024 -8.449 20.460 1.00 0.00 O ATOM 635 CB ILE A 40 19.848 -6.090 18.374 1.00 0.00 C ATOM 636 CG1 ILE A 40 19.761 -4.615 17.983 1.00 0.00 C ATOM 637 CG2 ILE A 40 18.720 -6.881 17.720 1.00 0.00 C ATOM 638 CD1 ILE A 40 19.887 -4.367 16.496 1.00 0.00 C ATOM 0 H ILE A 40 21.658 -5.293 20.005 1.00 0.00 H new ATOM 0 HA ILE A 40 18.823 -5.889 20.259 1.00 0.00 H new ATOM 0 HB ILE A 40 20.798 -6.491 18.020 1.00 0.00 H new ATOM 0 HG12 ILE A 40 18.809 -4.213 18.329 1.00 0.00 H new ATOM 0 HG13 ILE A 40 20.547 -4.065 18.501 1.00 0.00 H new ATOM 0 HG21 ILE A 40 18.774 -6.764 16.638 1.00 0.00 H new ATOM 0 HG22 ILE A 40 18.819 -7.936 17.977 1.00 0.00 H new ATOM 0 HG23 ILE A 40 17.760 -6.509 18.078 1.00 0.00 H new ATOM 0 HD11 ILE A 40 19.815 -3.297 16.298 1.00 0.00 H new ATOM 0 HD12 ILE A 40 20.851 -4.737 16.146 1.00 0.00 H new ATOM 0 HD13 ILE A 40 19.086 -4.887 15.971 1.00 0.00 H new ATOM 650 N GLY A 41 21.248 -8.109 20.388 1.00 0.00 N ATOM 651 CA GLY A 41 21.569 -9.493 20.666 1.00 0.00 C ATOM 652 C GLY A 41 21.908 -10.243 19.399 1.00 0.00 C ATOM 653 O GLY A 41 21.565 -11.417 19.246 1.00 0.00 O ATOM 0 H GLY A 41 22.057 -7.496 20.291 1.00 0.00 H new ATOM 0 HA2 GLY A 41 22.411 -9.542 21.356 1.00 0.00 H new ATOM 0 HA3 GLY A 41 20.724 -9.972 21.160 1.00 0.00 H new ATOM 657 N CYS A 42 22.582 -9.560 18.488 1.00 0.00 N ATOM 658 CA CYS A 42 22.911 -10.133 17.198 1.00 0.00 C ATOM 659 C CYS A 42 24.393 -9.969 16.888 1.00 0.00 C ATOM 660 O CYS A 42 25.131 -9.321 17.633 1.00 0.00 O ATOM 661 CB CYS A 42 22.074 -9.463 16.108 1.00 0.00 C ATOM 662 SG CYS A 42 22.247 -7.665 16.052 1.00 0.00 S ATOM 0 H CYS A 42 22.912 -8.604 18.621 1.00 0.00 H new ATOM 0 HA CYS A 42 22.686 -11.199 17.228 1.00 0.00 H new ATOM 0 HB2 CYS A 42 22.359 -9.876 15.140 1.00 0.00 H new ATOM 0 HB3 CYS A 42 21.025 -9.712 16.265 1.00 0.00 H new ATOM 0 HG CYS A 42 23.345 -7.354 15.429 1.00 0.00 H new ATOM 668 N THR A 43 24.820 -10.575 15.793 1.00 0.00 N ATOM 669 CA THR A 43 26.183 -10.445 15.323 1.00 0.00 C ATOM 670 C THR A 43 26.292 -9.209 14.426 1.00 0.00 C ATOM 671 O THR A 43 25.333 -8.874 13.726 1.00 0.00 O ATOM 672 CB THR A 43 26.587 -11.713 14.537 1.00 0.00 C ATOM 673 OG1 THR A 43 26.148 -12.876 15.255 1.00 0.00 O ATOM 674 CG2 THR A 43 28.091 -11.794 14.336 1.00 0.00 C ATOM 0 H THR A 43 24.231 -11.169 15.209 1.00 0.00 H new ATOM 0 HA THR A 43 26.856 -10.331 16.173 1.00 0.00 H new ATOM 0 HB THR A 43 26.114 -11.665 13.556 1.00 0.00 H new ATOM 0 HG1 THR A 43 26.401 -13.682 14.758 1.00 0.00 H new ATOM 0 HG21 THR A 43 28.336 -12.699 13.780 1.00 0.00 H new ATOM 0 HG22 THR A 43 28.431 -10.922 13.778 1.00 0.00 H new ATOM 0 HG23 THR A 43 28.587 -11.820 15.306 1.00 0.00 H new ATOM 682 N PRO A 44 27.427 -8.486 14.466 1.00 0.00 N ATOM 683 CA PRO A 44 27.680 -7.344 13.584 1.00 0.00 C ATOM 684 C PRO A 44 27.267 -7.608 12.132 1.00 0.00 C ATOM 685 O PRO A 44 26.645 -6.759 11.493 1.00 0.00 O ATOM 686 CB PRO A 44 29.200 -7.132 13.678 1.00 0.00 C ATOM 687 CG PRO A 44 29.717 -8.185 14.613 1.00 0.00 C ATOM 688 CD PRO A 44 28.539 -8.681 15.400 1.00 0.00 C ATOM 0 HA PRO A 44 27.097 -6.475 13.888 1.00 0.00 H new ATOM 0 HB2 PRO A 44 29.666 -7.221 12.697 1.00 0.00 H new ATOM 0 HB3 PRO A 44 29.431 -6.134 14.051 1.00 0.00 H new ATOM 0 HG2 PRO A 44 30.182 -9.000 14.058 1.00 0.00 H new ATOM 0 HG3 PRO A 44 30.479 -7.774 15.275 1.00 0.00 H new ATOM 0 HD2 PRO A 44 28.652 -9.728 15.683 1.00 0.00 H new ATOM 0 HD3 PRO A 44 28.399 -8.115 16.321 1.00 0.00 H new ATOM 696 N GLU A 45 27.610 -8.789 11.619 1.00 0.00 N ATOM 697 CA GLU A 45 27.213 -9.185 10.268 1.00 0.00 C ATOM 698 C GLU A 45 25.692 -9.169 10.121 1.00 0.00 C ATOM 699 O GLU A 45 25.157 -8.623 9.159 1.00 0.00 O ATOM 700 CB GLU A 45 27.748 -10.581 9.946 1.00 0.00 C ATOM 701 CG GLU A 45 27.560 -10.988 8.494 1.00 0.00 C ATOM 702 CD GLU A 45 28.331 -10.099 7.539 1.00 0.00 C ATOM 703 OE1 GLU A 45 27.789 -9.060 7.113 1.00 0.00 O ATOM 704 OE2 GLU A 45 29.489 -10.433 7.213 1.00 0.00 O ATOM 0 H GLU A 45 28.161 -9.488 12.118 1.00 0.00 H new ATOM 0 HA GLU A 45 27.638 -8.467 9.567 1.00 0.00 H new ATOM 0 HB2 GLU A 45 28.810 -10.619 10.190 1.00 0.00 H new ATOM 0 HB3 GLU A 45 27.248 -11.308 10.586 1.00 0.00 H new ATOM 0 HG2 GLU A 45 27.883 -12.021 8.365 1.00 0.00 H new ATOM 0 HG3 GLU A 45 26.500 -10.952 8.244 1.00 0.00 H new ATOM 711 N THR A 46 25.006 -9.757 11.095 1.00 0.00 N ATOM 712 CA THR A 46 23.551 -9.825 11.090 1.00 0.00 C ATOM 713 C THR A 46 22.941 -8.425 11.030 1.00 0.00 C ATOM 714 O THR A 46 21.954 -8.191 10.328 1.00 0.00 O ATOM 715 CB THR A 46 23.041 -10.548 12.350 1.00 0.00 C ATOM 716 OG1 THR A 46 23.842 -11.714 12.595 1.00 0.00 O ATOM 717 CG2 THR A 46 21.584 -10.957 12.191 1.00 0.00 C ATOM 0 H THR A 46 25.441 -10.197 11.906 1.00 0.00 H new ATOM 0 HA THR A 46 23.247 -10.383 10.204 1.00 0.00 H new ATOM 0 HB THR A 46 23.118 -9.862 13.194 1.00 0.00 H new ATOM 0 HG1 THR A 46 23.517 -12.171 13.398 1.00 0.00 H new ATOM 0 HG21 THR A 46 21.248 -11.466 13.095 1.00 0.00 H new ATOM 0 HG22 THR A 46 20.973 -10.070 12.026 1.00 0.00 H new ATOM 0 HG23 THR A 46 21.486 -11.629 11.339 1.00 0.00 H new ATOM 725 N LEU A 47 23.551 -7.494 11.754 1.00 0.00 N ATOM 726 CA LEU A 47 23.088 -6.116 11.767 1.00 0.00 C ATOM 727 C LEU A 47 23.322 -5.468 10.404 1.00 0.00 C ATOM 728 O LEU A 47 22.488 -4.701 9.916 1.00 0.00 O ATOM 729 CB LEU A 47 23.797 -5.324 12.870 1.00 0.00 C ATOM 730 CG LEU A 47 23.322 -3.879 13.044 1.00 0.00 C ATOM 731 CD1 LEU A 47 21.826 -3.833 13.315 1.00 0.00 C ATOM 732 CD2 LEU A 47 24.081 -3.199 14.172 1.00 0.00 C ATOM 0 H LEU A 47 24.368 -7.671 12.339 1.00 0.00 H new ATOM 0 HA LEU A 47 22.018 -6.108 11.975 1.00 0.00 H new ATOM 0 HB2 LEU A 47 23.663 -5.850 13.816 1.00 0.00 H new ATOM 0 HB3 LEU A 47 24.866 -5.315 12.659 1.00 0.00 H new ATOM 0 HG LEU A 47 23.522 -3.343 12.116 1.00 0.00 H new ATOM 0 HD11 LEU A 47 21.510 -2.797 13.435 1.00 0.00 H new ATOM 0 HD12 LEU A 47 21.291 -4.281 12.478 1.00 0.00 H new ATOM 0 HD13 LEU A 47 21.604 -4.388 14.226 1.00 0.00 H new ATOM 0 HD21 LEU A 47 23.729 -2.173 14.280 1.00 0.00 H new ATOM 0 HD22 LEU A 47 23.912 -3.741 15.103 1.00 0.00 H new ATOM 0 HD23 LEU A 47 25.147 -3.195 13.943 1.00 0.00 H new ATOM 744 N ARG A 48 24.450 -5.798 9.781 1.00 0.00 N ATOM 745 CA ARG A 48 24.755 -5.289 8.449 1.00 0.00 C ATOM 746 C ARG A 48 23.772 -5.857 7.428 1.00 0.00 C ATOM 747 O ARG A 48 23.424 -5.191 6.455 1.00 0.00 O ATOM 748 CB ARG A 48 26.198 -5.620 8.038 1.00 0.00 C ATOM 749 CG ARG A 48 26.552 -5.111 6.646 1.00 0.00 C ATOM 750 CD ARG A 48 28.040 -5.204 6.350 1.00 0.00 C ATOM 751 NE ARG A 48 28.525 -6.581 6.273 1.00 0.00 N ATOM 752 CZ ARG A 48 29.592 -6.946 5.565 1.00 0.00 C ATOM 753 NH1 ARG A 48 30.210 -6.064 4.788 1.00 0.00 N ATOM 754 NH2 ARG A 48 30.019 -8.199 5.609 1.00 0.00 N ATOM 0 H ARG A 48 25.163 -6.412 10.175 1.00 0.00 H new ATOM 0 HA ARG A 48 24.655 -4.204 8.475 1.00 0.00 H new ATOM 0 HB2 ARG A 48 26.885 -5.185 8.764 1.00 0.00 H new ATOM 0 HB3 ARG A 48 26.341 -6.700 8.071 1.00 0.00 H new ATOM 0 HG2 ARG A 48 26.001 -5.686 5.902 1.00 0.00 H new ATOM 0 HG3 ARG A 48 26.230 -4.074 6.550 1.00 0.00 H new ATOM 0 HD2 ARG A 48 28.249 -4.698 5.407 1.00 0.00 H new ATOM 0 HD3 ARG A 48 28.592 -4.673 7.126 1.00 0.00 H new ATOM 0 HE ARG A 48 28.019 -7.301 6.789 1.00 0.00 H new ATOM 0 HH11 ARG A 48 29.867 -5.105 4.733 1.00 0.00 H new ATOM 0 HH12 ARG A 48 31.027 -6.346 4.247 1.00 0.00 H new ATOM 0 HH21 ARG A 48 29.530 -8.884 6.185 1.00 0.00 H new ATOM 0 HH22 ARG A 48 30.836 -8.479 5.067 1.00 0.00 H new ATOM 768 N VAL A 49 23.327 -7.087 7.659 1.00 0.00 N ATOM 769 CA VAL A 49 22.328 -7.710 6.802 1.00 0.00 C ATOM 770 C VAL A 49 21.042 -6.885 6.788 1.00 0.00 C ATOM 771 O VAL A 49 20.487 -6.611 5.726 1.00 0.00 O ATOM 772 CB VAL A 49 22.012 -9.161 7.239 1.00 0.00 C ATOM 773 CG1 VAL A 49 20.887 -9.750 6.402 1.00 0.00 C ATOM 774 CG2 VAL A 49 23.254 -10.035 7.142 1.00 0.00 C ATOM 0 H VAL A 49 23.643 -7.672 8.433 1.00 0.00 H new ATOM 0 HA VAL A 49 22.748 -7.745 5.797 1.00 0.00 H new ATOM 0 HB VAL A 49 21.686 -9.133 8.279 1.00 0.00 H new ATOM 0 HG11 VAL A 49 20.685 -10.770 6.730 1.00 0.00 H new ATOM 0 HG12 VAL A 49 19.988 -9.145 6.523 1.00 0.00 H new ATOM 0 HG13 VAL A 49 21.180 -9.758 5.352 1.00 0.00 H new ATOM 0 HG21 VAL A 49 23.010 -11.050 7.454 1.00 0.00 H new ATOM 0 HG22 VAL A 49 23.611 -10.047 6.112 1.00 0.00 H new ATOM 0 HG23 VAL A 49 24.033 -9.634 7.791 1.00 0.00 H new ATOM 784 N TRP A 50 20.585 -6.475 7.967 1.00 0.00 N ATOM 785 CA TRP A 50 19.385 -5.648 8.072 1.00 0.00 C ATOM 786 C TRP A 50 19.587 -4.308 7.374 1.00 0.00 C ATOM 787 O TRP A 50 18.679 -3.794 6.713 1.00 0.00 O ATOM 788 CB TRP A 50 18.998 -5.427 9.535 1.00 0.00 C ATOM 789 CG TRP A 50 18.410 -6.641 10.184 1.00 0.00 C ATOM 790 CD1 TRP A 50 17.440 -7.449 9.669 1.00 0.00 C ATOM 791 CD2 TRP A 50 18.730 -7.172 11.476 1.00 0.00 C ATOM 792 NE1 TRP A 50 17.142 -8.455 10.553 1.00 0.00 N ATOM 793 CE2 TRP A 50 17.921 -8.308 11.671 1.00 0.00 C ATOM 794 CE3 TRP A 50 19.623 -6.800 12.486 1.00 0.00 C ATOM 795 CZ2 TRP A 50 17.980 -9.075 12.830 1.00 0.00 C ATOM 796 CZ3 TRP A 50 19.680 -7.563 13.637 1.00 0.00 C ATOM 797 CH2 TRP A 50 18.863 -8.689 13.802 1.00 0.00 C ATOM 0 H TRP A 50 21.024 -6.700 8.860 1.00 0.00 H new ATOM 0 HA TRP A 50 18.572 -6.179 7.577 1.00 0.00 H new ATOM 0 HB2 TRP A 50 19.881 -5.117 10.094 1.00 0.00 H new ATOM 0 HB3 TRP A 50 18.280 -4.609 9.594 1.00 0.00 H new ATOM 0 HD1 TRP A 50 16.973 -7.316 8.704 1.00 0.00 H new ATOM 0 HE1 TRP A 50 16.453 -9.192 10.403 1.00 0.00 H new ATOM 0 HE3 TRP A 50 20.256 -5.933 12.369 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 17.352 -9.944 12.958 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 20.367 -7.286 14.423 1.00 0.00 H new ATOM 0 HH2 TRP A 50 18.931 -9.264 14.714 1.00 0.00 H new ATOM 808 N VAL A 51 20.781 -3.745 7.518 1.00 0.00 N ATOM 809 CA VAL A 51 21.125 -2.507 6.833 1.00 0.00 C ATOM 810 C VAL A 51 21.126 -2.723 5.321 1.00 0.00 C ATOM 811 O VAL A 51 20.647 -1.881 4.565 1.00 0.00 O ATOM 812 CB VAL A 51 22.504 -1.971 7.282 1.00 0.00 C ATOM 813 CG1 VAL A 51 22.863 -0.693 6.537 1.00 0.00 C ATOM 814 CG2 VAL A 51 22.520 -1.731 8.784 1.00 0.00 C ATOM 0 H VAL A 51 21.525 -4.126 8.102 1.00 0.00 H new ATOM 0 HA VAL A 51 20.371 -1.766 7.096 1.00 0.00 H new ATOM 0 HB VAL A 51 23.253 -2.726 7.041 1.00 0.00 H new ATOM 0 HG11 VAL A 51 23.837 -0.338 6.872 1.00 0.00 H new ATOM 0 HG12 VAL A 51 22.899 -0.894 5.466 1.00 0.00 H new ATOM 0 HG13 VAL A 51 22.110 0.069 6.738 1.00 0.00 H new ATOM 0 HG21 VAL A 51 23.498 -1.354 9.082 1.00 0.00 H new ATOM 0 HG22 VAL A 51 21.755 -1.000 9.044 1.00 0.00 H new ATOM 0 HG23 VAL A 51 22.318 -2.667 9.304 1.00 0.00 H new ATOM 824 N ARG A 52 21.647 -3.872 4.895 1.00 0.00 N ATOM 825 CA ARG A 52 21.689 -4.231 3.480 1.00 0.00 C ATOM 826 C ARG A 52 20.277 -4.395 2.924 1.00 0.00 C ATOM 827 O ARG A 52 20.004 -4.040 1.773 1.00 0.00 O ATOM 828 CB ARG A 52 22.480 -5.529 3.279 1.00 0.00 C ATOM 829 CG ARG A 52 22.665 -5.913 1.819 1.00 0.00 C ATOM 830 CD ARG A 52 23.290 -7.292 1.681 1.00 0.00 C ATOM 831 NE ARG A 52 24.599 -7.374 2.325 1.00 0.00 N ATOM 832 CZ ARG A 52 25.078 -8.470 2.909 1.00 0.00 C ATOM 833 NH1 ARG A 52 24.345 -9.575 2.974 1.00 0.00 N ATOM 834 NH2 ARG A 52 26.293 -8.453 3.435 1.00 0.00 N ATOM 0 H ARG A 52 22.049 -4.575 5.516 1.00 0.00 H new ATOM 0 HA ARG A 52 22.187 -3.425 2.941 1.00 0.00 H new ATOM 0 HB2 ARG A 52 23.460 -5.423 3.744 1.00 0.00 H new ATOM 0 HB3 ARG A 52 21.968 -6.340 3.797 1.00 0.00 H new ATOM 0 HG2 ARG A 52 21.700 -5.897 1.312 1.00 0.00 H new ATOM 0 HG3 ARG A 52 23.297 -5.175 1.325 1.00 0.00 H new ATOM 0 HD2 ARG A 52 22.625 -8.036 2.119 1.00 0.00 H new ATOM 0 HD3 ARG A 52 23.391 -7.539 0.624 1.00 0.00 H new ATOM 0 HE ARG A 52 25.183 -6.538 2.327 1.00 0.00 H new ATOM 0 HH11 ARG A 52 23.407 -9.589 2.574 1.00 0.00 H new ATOM 0 HH12 ARG A 52 24.720 -10.410 3.423 1.00 0.00 H new ATOM 0 HH21 ARG A 52 26.856 -7.603 3.391 1.00 0.00 H new ATOM 0 HH22 ARG A 52 26.666 -9.289 3.884 1.00 0.00 H new ATOM 848 N GLN A 53 19.380 -4.929 3.745 1.00 0.00 N ATOM 849 CA GLN A 53 17.985 -5.071 3.354 1.00 0.00 C ATOM 850 C GLN A 53 17.381 -3.700 3.092 1.00 0.00 C ATOM 851 O GLN A 53 16.697 -3.493 2.092 1.00 0.00 O ATOM 852 CB GLN A 53 17.186 -5.801 4.439 1.00 0.00 C ATOM 853 CG GLN A 53 17.682 -7.210 4.714 1.00 0.00 C ATOM 854 CD GLN A 53 17.672 -8.086 3.478 1.00 0.00 C ATOM 855 OE1 GLN A 53 16.832 -7.928 2.592 1.00 0.00 O ATOM 856 NE2 GLN A 53 18.616 -9.009 3.406 1.00 0.00 N ATOM 0 H GLN A 53 19.594 -5.269 4.682 1.00 0.00 H new ATOM 0 HA GLN A 53 17.940 -5.664 2.441 1.00 0.00 H new ATOM 0 HB2 GLN A 53 17.230 -5.223 5.362 1.00 0.00 H new ATOM 0 HB3 GLN A 53 16.139 -5.845 4.140 1.00 0.00 H new ATOM 0 HG2 GLN A 53 18.696 -7.163 5.112 1.00 0.00 H new ATOM 0 HG3 GLN A 53 17.059 -7.667 5.483 1.00 0.00 H new ATOM 0 HE21 GLN A 53 19.293 -9.106 4.163 1.00 0.00 H new ATOM 0 HE22 GLN A 53 18.667 -9.624 2.594 1.00 0.00 H new ATOM 865 N HIS A 54 17.665 -2.758 3.984 1.00 0.00 N ATOM 866 CA HIS A 54 17.178 -1.394 3.835 1.00 0.00 C ATOM 867 C HIS A 54 17.899 -0.690 2.683 1.00 0.00 C ATOM 868 O HIS A 54 17.339 0.194 2.036 1.00 0.00 O ATOM 869 CB HIS A 54 17.351 -0.609 5.143 1.00 0.00 C ATOM 870 CG HIS A 54 16.820 0.793 5.081 1.00 0.00 C ATOM 871 ND1 HIS A 54 15.479 1.101 5.184 1.00 0.00 N ATOM 872 CD2 HIS A 54 17.462 1.975 4.922 1.00 0.00 C ATOM 873 CE1 HIS A 54 15.322 2.409 5.092 1.00 0.00 C ATOM 874 NE2 HIS A 54 16.510 2.960 4.933 1.00 0.00 N ATOM 0 H HIS A 54 18.231 -2.915 4.818 1.00 0.00 H new ATOM 0 HA HIS A 54 16.114 -1.434 3.601 1.00 0.00 H new ATOM 0 HB2 HIS A 54 16.845 -1.144 5.947 1.00 0.00 H new ATOM 0 HB3 HIS A 54 18.410 -0.576 5.399 1.00 0.00 H new ATOM 0 HD2 HIS A 54 18.527 2.115 4.808 1.00 0.00 H new ATOM 0 HE1 HIS A 54 14.381 2.938 5.139 1.00 0.00 H new ATOM 0 HE2 HIS A 54 16.691 3.959 4.834 1.00 0.00 H new ATOM 883 N GLU A 55 19.141 -1.093 2.434 1.00 0.00 N ATOM 884 CA GLU A 55 19.923 -0.556 1.326 1.00 0.00 C ATOM 885 C GLU A 55 19.212 -0.822 0.004 1.00 0.00 C ATOM 886 O GLU A 55 19.086 0.069 -0.829 1.00 0.00 O ATOM 887 CB GLU A 55 21.322 -1.180 1.311 1.00 0.00 C ATOM 888 CG GLU A 55 22.217 -0.676 0.188 1.00 0.00 C ATOM 889 CD GLU A 55 22.489 0.810 0.277 1.00 0.00 C ATOM 890 OE1 GLU A 55 23.292 1.219 1.140 1.00 0.00 O ATOM 891 OE2 GLU A 55 21.908 1.577 -0.517 1.00 0.00 O ATOM 0 H GLU A 55 19.630 -1.795 2.989 1.00 0.00 H new ATOM 0 HA GLU A 55 20.024 0.521 1.459 1.00 0.00 H new ATOM 0 HB2 GLU A 55 21.808 -0.979 2.266 1.00 0.00 H new ATOM 0 HB3 GLU A 55 21.224 -2.262 1.225 1.00 0.00 H new ATOM 0 HG2 GLU A 55 23.163 -1.216 0.214 1.00 0.00 H new ATOM 0 HG3 GLU A 55 21.749 -0.898 -0.771 1.00 0.00 H new