USER MOD reduce.3.24.130724 H: found=0, std=0, add=323, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 324 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 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 LYS NZ :NH3+ -160:sc= 0.00183 (180deg=0) USER MOD Single : A 23 TYR OH : rot -155:sc= -1.16 USER MOD Single : A 25 HIS : no HD1:sc= -9.01! C(o=-9!,f=-6.7!) USER MOD Single : A 27 THR OG1 : rot 170:sc= -0.49 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= -3.82! C(o=-3.8!,f=-6.7!) USER MOD Single : A 33 ASN : amide:sc=-0.00458 X(o=-0.0046,f=-0.29) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= -0.389 X(o=-0.39,f=-0.035) USER MOD ----------------------------------------------------------------- ATOM 129 N GLN A 10 5.366 -3.128 6.565 1.00 0.00 N ATOM 130 CA GLN A 10 5.134 -3.595 5.208 1.00 0.00 C ATOM 131 C GLN A 10 4.967 -2.407 4.259 1.00 0.00 C ATOM 132 O GLN A 10 5.294 -2.501 3.077 1.00 0.00 O ATOM 133 CB GLN A 10 3.916 -4.520 5.148 1.00 0.00 C ATOM 134 CG GLN A 10 2.721 -3.902 5.876 1.00 0.00 C ATOM 135 CD GLN A 10 2.277 -4.782 7.046 1.00 0.00 C ATOM 136 OE1 GLN A 10 2.728 -4.640 8.170 1.00 0.00 O ATOM 137 NE2 GLN A 10 1.369 -5.698 6.720 1.00 0.00 N ATOM 0 HA GLN A 10 6.003 -4.170 4.889 1.00 0.00 H new ATOM 0 HB2 GLN A 10 3.653 -4.713 4.108 1.00 0.00 H new ATOM 0 HB3 GLN A 10 4.163 -5.482 5.598 1.00 0.00 H new ATOM 0 HG2 GLN A 10 2.987 -2.911 6.242 1.00 0.00 H new ATOM 0 HG3 GLN A 10 1.893 -3.773 5.179 1.00 0.00 H new ATOM 0 HE21 GLN A 10 1.033 -5.764 5.759 1.00 0.00 H new ATOM 0 HE22 GLN A 10 1.009 -6.335 7.431 1.00 0.00 H new ATOM 146 N CYS A 11 4.458 -1.316 4.812 1.00 0.00 N ATOM 147 CA CYS A 11 4.244 -0.110 4.029 1.00 0.00 C ATOM 148 C CYS A 11 5.242 0.951 4.498 1.00 0.00 C ATOM 149 O CYS A 11 4.878 2.112 4.681 1.00 0.00 O ATOM 150 CB CYS A 11 2.798 0.381 4.131 1.00 0.00 C ATOM 151 SG CYS A 11 1.569 -0.923 4.501 1.00 0.00 S ATOM 0 H CYS A 11 4.187 -1.242 5.793 1.00 0.00 H new ATOM 0 HA CYS A 11 4.412 -0.324 2.973 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.742 1.144 4.907 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.525 0.862 3.191 1.00 0.00 H new ATOM 156 N ALA A 12 6.479 0.514 4.679 1.00 0.00 N ATOM 157 CA ALA A 12 7.532 1.412 5.123 1.00 0.00 C ATOM 158 C ALA A 12 8.584 1.542 4.020 1.00 0.00 C ATOM 159 O ALA A 12 9.769 1.308 4.257 1.00 0.00 O ATOM 160 CB ALA A 12 8.124 0.895 6.436 1.00 0.00 C ATOM 0 H ALA A 12 6.776 -0.450 4.526 1.00 0.00 H new ATOM 0 HA ALA A 12 7.132 2.407 5.316 1.00 0.00 H new ATOM 0 HB1 ALA A 12 8.914 1.568 6.769 1.00 0.00 H new ATOM 0 HB2 ALA A 12 7.342 0.849 7.194 1.00 0.00 H new ATOM 0 HB3 ALA A 12 8.538 -0.101 6.281 1.00 0.00 H new ATOM 166 N VAL A 13 8.114 1.914 2.839 1.00 0.00 N ATOM 167 CA VAL A 13 9.000 2.078 1.699 1.00 0.00 C ATOM 168 C VAL A 13 9.427 3.544 1.597 1.00 0.00 C ATOM 169 O VAL A 13 8.690 4.439 2.007 1.00 0.00 O ATOM 170 CB VAL A 13 8.319 1.564 0.429 1.00 0.00 C ATOM 171 CG1 VAL A 13 9.310 0.804 -0.455 1.00 0.00 C ATOM 172 CG2 VAL A 13 7.109 0.692 0.770 1.00 0.00 C ATOM 0 H VAL A 13 7.131 2.107 2.646 1.00 0.00 H new ATOM 0 HA VAL A 13 9.905 1.484 1.830 1.00 0.00 H new ATOM 0 HB VAL A 13 7.962 2.427 -0.133 1.00 0.00 H new ATOM 0 HG11 VAL A 13 8.801 0.449 -1.351 1.00 0.00 H new ATOM 0 HG12 VAL A 13 10.126 1.468 -0.740 1.00 0.00 H new ATOM 0 HG13 VAL A 13 9.710 -0.047 0.096 1.00 0.00 H new ATOM 0 HG21 VAL A 13 6.643 0.340 -0.150 1.00 0.00 H new ATOM 0 HG22 VAL A 13 7.432 -0.163 1.363 1.00 0.00 H new ATOM 0 HG23 VAL A 13 6.388 1.277 1.340 1.00 0.00 H new ATOM 182 N PRO A 14 10.647 3.749 1.032 1.00 0.00 N ATOM 183 CA PRO A 14 11.181 5.091 0.871 1.00 0.00 C ATOM 184 C PRO A 14 10.487 5.822 -0.280 1.00 0.00 C ATOM 185 O PRO A 14 10.842 6.954 -0.604 1.00 0.00 O ATOM 186 CB PRO A 14 12.670 4.896 0.639 1.00 0.00 C ATOM 187 CG PRO A 14 12.841 3.446 0.216 1.00 0.00 C ATOM 188 CD PRO A 14 11.547 2.713 0.534 1.00 0.00 C ATOM 0 HA PRO A 14 11.007 5.721 1.743 1.00 0.00 H new ATOM 0 HB2 PRO A 14 13.037 5.573 -0.132 1.00 0.00 H new ATOM 0 HB3 PRO A 14 13.237 5.108 1.545 1.00 0.00 H new ATOM 0 HG2 PRO A 14 13.064 3.383 -0.849 1.00 0.00 H new ATOM 0 HG3 PRO A 14 13.678 2.990 0.745 1.00 0.00 H new ATOM 0 HD2 PRO A 14 11.139 2.227 -0.352 1.00 0.00 H new ATOM 0 HD3 PRO A 14 11.706 1.934 1.280 1.00 0.00 H new ATOM 196 N ALA A 15 9.510 5.145 -0.866 1.00 0.00 N ATOM 197 CA ALA A 15 8.763 5.717 -1.973 1.00 0.00 C ATOM 198 C ALA A 15 9.511 5.447 -3.280 1.00 0.00 C ATOM 199 O ALA A 15 8.906 5.409 -4.350 1.00 0.00 O ATOM 200 CB ALA A 15 8.543 7.210 -1.724 1.00 0.00 C ATOM 0 H ALA A 15 9.219 4.206 -0.595 1.00 0.00 H new ATOM 0 HA ALA A 15 7.780 5.253 -2.054 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.983 7.639 -2.555 1.00 0.00 H new ATOM 0 HB2 ALA A 15 7.982 7.346 -0.799 1.00 0.00 H new ATOM 0 HB3 ALA A 15 9.507 7.711 -1.640 1.00 0.00 H new ATOM 206 N LYS A 16 10.818 5.267 -3.151 1.00 0.00 N ATOM 207 CA LYS A 16 11.655 5.002 -4.308 1.00 0.00 C ATOM 208 C LYS A 16 11.715 3.493 -4.554 1.00 0.00 C ATOM 209 O LYS A 16 12.452 3.031 -5.425 1.00 0.00 O ATOM 210 CB LYS A 16 13.029 5.652 -4.136 1.00 0.00 C ATOM 211 CG LYS A 16 13.799 5.009 -2.981 1.00 0.00 C ATOM 212 CD LYS A 16 14.389 3.660 -3.399 1.00 0.00 C ATOM 213 CE LYS A 16 15.831 3.517 -2.909 1.00 0.00 C ATOM 214 NZ LYS A 16 16.185 2.089 -2.749 1.00 0.00 N ATOM 0 H LYS A 16 11.317 5.300 -2.262 1.00 0.00 H new ATOM 0 HA LYS A 16 11.224 5.454 -5.201 1.00 0.00 H new ATOM 0 HB2 LYS A 16 13.600 5.552 -5.059 1.00 0.00 H new ATOM 0 HB3 LYS A 16 12.910 6.719 -3.949 1.00 0.00 H new ATOM 0 HG2 LYS A 16 14.599 5.675 -2.657 1.00 0.00 H new ATOM 0 HG3 LYS A 16 13.134 4.871 -2.128 1.00 0.00 H new ATOM 0 HD2 LYS A 16 13.781 2.852 -2.993 1.00 0.00 H new ATOM 0 HD3 LYS A 16 14.359 3.567 -4.485 1.00 0.00 H new ATOM 0 HE2 LYS A 16 16.511 3.989 -3.618 1.00 0.00 H new ATOM 0 HE3 LYS A 16 15.951 4.036 -1.958 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 17.006 2.004 -2.116 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 15.378 1.575 -2.341 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 16.420 1.684 -3.677 1.00 0.00 H new ATOM 228 N ASP A 17 10.931 2.766 -3.771 1.00 0.00 N ATOM 229 CA ASP A 17 10.886 1.319 -3.893 1.00 0.00 C ATOM 230 C ASP A 17 9.429 0.865 -3.992 1.00 0.00 C ATOM 231 O ASP A 17 9.116 -0.294 -3.723 1.00 0.00 O ATOM 232 CB ASP A 17 11.510 0.644 -2.670 1.00 0.00 C ATOM 233 CG ASP A 17 12.700 -0.269 -2.972 1.00 0.00 C ATOM 234 OD1 ASP A 17 12.561 -1.095 -3.900 1.00 0.00 O ATOM 235 OD2 ASP A 17 13.722 -0.121 -2.269 1.00 0.00 O ATOM 0 H ASP A 17 10.322 3.152 -3.050 1.00 0.00 H new ATOM 0 HA ASP A 17 11.446 1.038 -4.785 1.00 0.00 H new ATOM 0 HB2 ASP A 17 11.832 1.417 -1.972 1.00 0.00 H new ATOM 0 HB3 ASP A 17 10.741 0.059 -2.165 1.00 0.00 H new ATOM 240 N ARG A 18 8.575 1.802 -4.378 1.00 0.00 N ATOM 241 CA ARG A 18 7.158 1.513 -4.516 1.00 0.00 C ATOM 242 C ARG A 18 6.900 0.722 -5.800 1.00 0.00 C ATOM 243 O ARG A 18 7.446 1.046 -6.853 1.00 0.00 O ATOM 244 CB ARG A 18 6.333 2.801 -4.543 1.00 0.00 C ATOM 245 CG ARG A 18 6.838 3.798 -3.499 1.00 0.00 C ATOM 246 CD ARG A 18 6.170 3.559 -2.144 1.00 0.00 C ATOM 247 NE ARG A 18 5.744 4.848 -1.555 1.00 0.00 N ATOM 248 CZ ARG A 18 5.686 5.090 -0.238 1.00 0.00 C ATOM 249 NH1 ARG A 18 6.027 4.132 0.635 1.00 0.00 N ATOM 250 NH2 ARG A 18 5.287 6.289 0.206 1.00 0.00 N ATOM 0 H ARG A 18 8.838 2.762 -4.600 1.00 0.00 H new ATOM 0 HA ARG A 18 6.855 0.920 -3.653 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.386 3.250 -5.535 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.285 2.570 -4.353 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.919 3.706 -3.397 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.635 4.815 -3.834 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.308 2.903 -2.265 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.863 3.054 -1.472 1.00 0.00 H new ATOM 0 HE ARG A 18 5.478 5.599 -2.191 1.00 0.00 H new ATOM 0 HH11 ARG A 18 6.331 3.219 0.297 1.00 0.00 H new ATOM 0 HH12 ARG A 18 5.983 4.316 1.637 1.00 0.00 H new ATOM 0 HH21 ARG A 18 5.027 7.018 -0.458 1.00 0.00 H new ATOM 0 HH22 ARG A 18 5.243 6.473 1.208 1.00 0.00 H new ATOM 264 N VAL A 19 6.066 -0.300 -5.670 1.00 0.00 N ATOM 265 CA VAL A 19 5.729 -1.139 -6.807 1.00 0.00 C ATOM 266 C VAL A 19 4.424 -0.643 -7.433 1.00 0.00 C ATOM 267 O VAL A 19 3.978 -1.172 -8.450 1.00 0.00 O ATOM 268 CB VAL A 19 5.664 -2.605 -6.375 1.00 0.00 C ATOM 269 CG1 VAL A 19 5.206 -3.498 -7.530 1.00 0.00 C ATOM 270 CG2 VAL A 19 7.012 -3.073 -5.821 1.00 0.00 C ATOM 0 H VAL A 19 5.614 -0.565 -4.795 1.00 0.00 H new ATOM 0 HA VAL A 19 6.503 -1.073 -7.572 1.00 0.00 H new ATOM 0 HB VAL A 19 4.926 -2.687 -5.577 1.00 0.00 H new ATOM 0 HG11 VAL A 19 5.169 -4.535 -7.196 1.00 0.00 H new ATOM 0 HG12 VAL A 19 4.215 -3.187 -7.859 1.00 0.00 H new ATOM 0 HG13 VAL A 19 5.908 -3.409 -8.359 1.00 0.00 H new ATOM 0 HG21 VAL A 19 6.939 -4.118 -5.521 1.00 0.00 H new ATOM 0 HG22 VAL A 19 7.777 -2.969 -6.590 1.00 0.00 H new ATOM 0 HG23 VAL A 19 7.281 -2.466 -4.957 1.00 0.00 H new ATOM 280 N ASP A 20 3.849 0.369 -6.800 1.00 0.00 N ATOM 281 CA ASP A 20 2.604 0.943 -7.282 1.00 0.00 C ATOM 282 C ASP A 20 1.595 -0.178 -7.535 1.00 0.00 C ATOM 283 O ASP A 20 1.645 -0.842 -8.570 1.00 0.00 O ATOM 284 CB ASP A 20 2.817 1.694 -8.598 1.00 0.00 C ATOM 285 CG ASP A 20 1.538 2.010 -9.376 1.00 0.00 C ATOM 286 OD1 ASP A 20 0.489 2.147 -8.711 1.00 0.00 O ATOM 287 OD2 ASP A 20 1.639 2.108 -10.618 1.00 0.00 O ATOM 0 H ASP A 20 4.222 0.806 -5.957 1.00 0.00 H new ATOM 0 HA ASP A 20 2.238 1.637 -6.526 1.00 0.00 H new ATOM 0 HB2 ASP A 20 3.336 2.629 -8.386 1.00 0.00 H new ATOM 0 HB3 ASP A 20 3.475 1.102 -9.234 1.00 0.00 H new ATOM 292 N CYS A 21 0.701 -0.355 -6.573 1.00 0.00 N ATOM 293 CA CYS A 21 -0.318 -1.385 -6.679 1.00 0.00 C ATOM 294 C CYS A 21 -1.316 -0.964 -7.760 1.00 0.00 C ATOM 295 O CYS A 21 -2.012 -1.804 -8.329 1.00 0.00 O ATOM 296 CB CYS A 21 -1.006 -1.640 -5.336 1.00 0.00 C ATOM 297 SG CYS A 21 -1.333 -3.402 -4.964 1.00 0.00 S ATOM 0 H CYS A 21 0.661 0.198 -5.717 1.00 0.00 H new ATOM 0 HA CYS A 21 0.145 -2.331 -6.961 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.386 -1.224 -4.541 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.952 -1.098 -5.319 1.00 0.00 H new ATOM 302 N GLY A 22 -1.354 0.336 -8.011 1.00 0.00 N ATOM 303 CA GLY A 22 -2.255 0.879 -9.014 1.00 0.00 C ATOM 304 C GLY A 22 -3.715 0.708 -8.589 1.00 0.00 C ATOM 305 O GLY A 22 -4.325 -0.326 -8.858 1.00 0.00 O ATOM 0 H GLY A 22 -0.775 1.030 -7.537 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -2.039 1.936 -9.168 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -2.089 0.377 -9.967 1.00 0.00 H new ATOM 309 N TYR A 23 -4.232 1.736 -7.934 1.00 0.00 N ATOM 310 CA TYR A 23 -5.609 1.712 -7.470 1.00 0.00 C ATOM 311 C TYR A 23 -6.290 3.062 -7.706 1.00 0.00 C ATOM 312 O TYR A 23 -5.638 4.105 -7.674 1.00 0.00 O ATOM 313 CB TYR A 23 -5.542 1.444 -5.965 1.00 0.00 C ATOM 314 CG TYR A 23 -5.593 -0.040 -5.595 1.00 0.00 C ATOM 315 CD1 TYR A 23 -6.744 -0.768 -5.819 1.00 0.00 C ATOM 316 CD2 TYR A 23 -4.488 -0.650 -5.038 1.00 0.00 C ATOM 317 CE1 TYR A 23 -6.792 -2.164 -5.471 1.00 0.00 C ATOM 318 CE2 TYR A 23 -4.536 -2.047 -4.690 1.00 0.00 C ATOM 319 CZ TYR A 23 -5.686 -2.735 -4.923 1.00 0.00 C ATOM 320 OH TYR A 23 -5.731 -4.054 -4.594 1.00 0.00 O ATOM 0 H TYR A 23 -3.722 2.592 -7.713 1.00 0.00 H new ATOM 0 HA TYR A 23 -6.181 0.954 -8.004 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -4.622 1.875 -5.570 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -6.370 1.958 -5.477 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -7.609 -0.290 -6.255 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -3.587 -0.080 -4.863 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -7.686 -2.745 -5.641 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -3.678 -2.537 -4.254 1.00 0.00 H new ATOM 0 HH TYR A 23 -5.075 -4.238 -3.889 1.00 0.00 H new ATOM 330 N PRO A 24 -7.628 2.997 -7.943 1.00 0.00 N ATOM 331 CA PRO A 24 -8.405 4.201 -8.184 1.00 0.00 C ATOM 332 C PRO A 24 -8.638 4.972 -6.883 1.00 0.00 C ATOM 333 O PRO A 24 -7.982 5.981 -6.629 1.00 0.00 O ATOM 334 CB PRO A 24 -9.694 3.715 -8.826 1.00 0.00 C ATOM 335 CG PRO A 24 -9.791 2.234 -8.498 1.00 0.00 C ATOM 336 CD PRO A 24 -8.433 1.780 -7.988 1.00 0.00 C ATOM 0 HA PRO A 24 -7.893 4.909 -8.836 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -10.554 4.259 -8.435 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -9.678 3.876 -9.904 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -10.560 2.059 -7.745 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -10.076 1.665 -9.383 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.513 1.322 -7.002 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -7.990 1.036 -8.650 1.00 0.00 H new ATOM 344 N HIS A 25 -9.574 4.467 -6.093 1.00 0.00 N ATOM 345 CA HIS A 25 -9.902 5.096 -4.825 1.00 0.00 C ATOM 346 C HIS A 25 -8.982 4.553 -3.730 1.00 0.00 C ATOM 347 O HIS A 25 -9.347 3.625 -3.010 1.00 0.00 O ATOM 348 CB HIS A 25 -11.385 4.915 -4.496 1.00 0.00 C ATOM 349 CG HIS A 25 -11.774 3.492 -4.175 1.00 0.00 C ATOM 350 ND1 HIS A 25 -13.018 3.150 -3.675 1.00 0.00 N ATOM 351 CD2 HIS A 25 -11.072 2.329 -4.289 1.00 0.00 C ATOM 352 CE1 HIS A 25 -13.051 1.837 -3.498 1.00 0.00 C ATOM 353 NE2 HIS A 25 -11.844 1.330 -3.880 1.00 0.00 N ATOM 0 H HIS A 25 -10.116 3.629 -6.306 1.00 0.00 H new ATOM 0 HA HIS A 25 -9.733 6.171 -4.894 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -11.638 5.550 -3.647 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -11.979 5.261 -5.342 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -10.059 2.236 -4.651 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -13.887 1.268 -3.118 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -11.578 0.345 -3.855 1.00 0.00 H new ATOM 362 N VAL A 26 -7.805 5.155 -3.637 1.00 0.00 N ATOM 363 CA VAL A 26 -6.830 4.744 -2.642 1.00 0.00 C ATOM 364 C VAL A 26 -6.970 5.628 -1.401 1.00 0.00 C ATOM 365 O VAL A 26 -7.085 6.847 -1.513 1.00 0.00 O ATOM 366 CB VAL A 26 -5.423 4.776 -3.243 1.00 0.00 C ATOM 367 CG1 VAL A 26 -5.268 3.712 -4.332 1.00 0.00 C ATOM 368 CG2 VAL A 26 -5.090 6.167 -3.785 1.00 0.00 C ATOM 0 H VAL A 26 -7.505 5.925 -4.235 1.00 0.00 H new ATOM 0 HA VAL A 26 -7.013 3.715 -2.331 1.00 0.00 H new ATOM 0 HB VAL A 26 -4.714 4.548 -2.448 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -4.259 3.756 -4.743 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -5.443 2.725 -3.904 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -5.991 3.896 -5.126 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.085 6.162 -4.206 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.807 6.437 -4.560 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.140 6.895 -2.975 1.00 0.00 H new ATOM 378 N THR A 27 -6.955 4.979 -0.246 1.00 0.00 N ATOM 379 CA THR A 27 -7.079 5.691 1.014 1.00 0.00 C ATOM 380 C THR A 27 -6.331 4.947 2.122 1.00 0.00 C ATOM 381 O THR A 27 -5.874 3.822 1.922 1.00 0.00 O ATOM 382 CB THR A 27 -8.569 5.878 1.307 1.00 0.00 C ATOM 383 OG1 THR A 27 -8.951 4.666 1.951 1.00 0.00 O ATOM 384 CG2 THR A 27 -9.416 5.908 0.034 1.00 0.00 C ATOM 0 H THR A 27 -6.859 3.967 -0.157 1.00 0.00 H new ATOM 0 HA THR A 27 -6.618 6.677 0.958 1.00 0.00 H new ATOM 0 HB THR A 27 -8.717 6.804 1.863 1.00 0.00 H new ATOM 0 HG1 THR A 27 -9.854 4.762 2.319 1.00 0.00 H new ATOM 0 HG21 THR A 27 -10.465 6.043 0.298 1.00 0.00 H new ATOM 0 HG22 THR A 27 -9.092 6.734 -0.599 1.00 0.00 H new ATOM 0 HG23 THR A 27 -9.295 4.969 -0.505 1.00 0.00 H new ATOM 392 N PRO A 28 -6.226 5.622 3.298 1.00 0.00 N ATOM 393 CA PRO A 28 -5.541 5.038 4.439 1.00 0.00 C ATOM 394 C PRO A 28 -6.398 3.955 5.097 1.00 0.00 C ATOM 395 O PRO A 28 -6.435 3.847 6.322 1.00 0.00 O ATOM 396 CB PRO A 28 -5.247 6.208 5.363 1.00 0.00 C ATOM 397 CG PRO A 28 -6.182 7.326 4.931 1.00 0.00 C ATOM 398 CD PRO A 28 -6.754 6.956 3.572 1.00 0.00 C ATOM 0 HA PRO A 28 -4.619 4.528 4.161 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -5.419 5.936 6.404 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -4.205 6.517 5.282 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -6.982 7.457 5.659 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -5.645 8.273 4.874 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -7.844 6.955 3.588 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -6.447 7.668 2.806 1.00 0.00 H new ATOM 406 N LYS A 29 -7.067 3.181 4.255 1.00 0.00 N ATOM 407 CA LYS A 29 -7.922 2.111 4.740 1.00 0.00 C ATOM 408 C LYS A 29 -8.509 1.353 3.548 1.00 0.00 C ATOM 409 O LYS A 29 -8.534 0.123 3.542 1.00 0.00 O ATOM 410 CB LYS A 29 -8.979 2.663 5.699 1.00 0.00 C ATOM 411 CG LYS A 29 -9.424 1.593 6.699 1.00 0.00 C ATOM 412 CD LYS A 29 -10.941 1.396 6.651 1.00 0.00 C ATOM 413 CE LYS A 29 -11.534 1.364 8.061 1.00 0.00 C ATOM 414 NZ LYS A 29 -12.996 1.595 8.013 1.00 0.00 N ATOM 0 H LYS A 29 -7.034 3.274 3.240 1.00 0.00 H new ATOM 0 HA LYS A 29 -7.342 1.393 5.320 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -8.576 3.522 6.235 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -9.840 3.017 5.132 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.924 0.651 6.476 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -9.123 1.883 7.706 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -11.398 2.203 6.078 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -11.174 0.466 6.133 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -11.327 0.401 8.527 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -11.059 2.126 8.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -13.383 1.570 8.978 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -13.187 2.524 7.587 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -13.446 0.853 7.440 1.00 0.00 H new ATOM 428 N GLU A 30 -8.967 2.119 2.568 1.00 0.00 N ATOM 429 CA GLU A 30 -9.552 1.534 1.374 1.00 0.00 C ATOM 430 C GLU A 30 -8.462 0.912 0.498 1.00 0.00 C ATOM 431 O GLU A 30 -8.652 -0.166 -0.063 1.00 0.00 O ATOM 432 CB GLU A 30 -10.356 2.575 0.591 1.00 0.00 C ATOM 433 CG GLU A 30 -10.932 1.972 -0.691 1.00 0.00 C ATOM 434 CD GLU A 30 -12.424 2.285 -0.822 1.00 0.00 C ATOM 435 OE1 GLU A 30 -12.740 3.481 -1.004 1.00 0.00 O ATOM 436 OE2 GLU A 30 -13.216 1.322 -0.737 1.00 0.00 O ATOM 0 H GLU A 30 -8.945 3.139 2.577 1.00 0.00 H new ATOM 0 HA GLU A 30 -10.240 0.745 1.679 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -11.165 2.957 1.213 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -9.717 3.422 0.343 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -10.397 2.366 -1.555 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -10.782 0.892 -0.689 1.00 0.00 H new ATOM 443 N CYS A 31 -7.345 1.618 0.410 1.00 0.00 N ATOM 444 CA CYS A 31 -6.224 1.149 -0.388 1.00 0.00 C ATOM 445 C CYS A 31 -5.600 -0.054 0.323 1.00 0.00 C ATOM 446 O CYS A 31 -5.058 -0.949 -0.324 1.00 0.00 O ATOM 447 CB CYS A 31 -5.202 2.259 -0.636 1.00 0.00 C ATOM 448 SG CYS A 31 -3.493 1.677 -0.935 1.00 0.00 S ATOM 0 H CYS A 31 -7.191 2.511 0.878 1.00 0.00 H new ATOM 0 HA CYS A 31 -6.577 0.845 -1.373 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.526 2.846 -1.495 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.198 2.928 0.224 1.00 0.00 H new ATOM 453 N ASN A 32 -5.696 -0.036 1.644 1.00 0.00 N ATOM 454 CA ASN A 32 -5.147 -1.113 2.449 1.00 0.00 C ATOM 455 C ASN A 32 -6.235 -2.158 2.706 1.00 0.00 C ATOM 456 O ASN A 32 -6.001 -3.145 3.401 1.00 0.00 O ATOM 457 CB ASN A 32 -4.660 -0.596 3.804 1.00 0.00 C ATOM 458 CG ASN A 32 -5.616 -1.008 4.925 1.00 0.00 C ATOM 459 OD1 ASN A 32 -6.787 -0.667 4.934 1.00 0.00 O ATOM 460 ND2 ASN A 32 -5.053 -1.761 5.866 1.00 0.00 N ATOM 0 H ASN A 32 -6.146 0.708 2.177 1.00 0.00 H new ATOM 0 HA ASN A 32 -4.307 -1.545 1.905 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -3.663 -0.987 4.009 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -4.576 0.490 3.774 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -5.608 -2.089 6.656 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -4.066 -2.010 5.797 1.00 0.00 H new ATOM 467 N ASN A 33 -7.401 -1.904 2.131 1.00 0.00 N ATOM 468 CA ASN A 33 -8.527 -2.810 2.288 1.00 0.00 C ATOM 469 C ASN A 33 -8.683 -3.647 1.018 1.00 0.00 C ATOM 470 O ASN A 33 -8.964 -4.843 1.089 1.00 0.00 O ATOM 471 CB ASN A 33 -9.829 -2.038 2.510 1.00 0.00 C ATOM 472 CG ASN A 33 -11.042 -2.961 2.384 1.00 0.00 C ATOM 473 OD1 ASN A 33 -11.618 -3.131 1.322 1.00 0.00 O ATOM 474 ND2 ASN A 33 -11.397 -3.547 3.524 1.00 0.00 N ATOM 0 H ASN A 33 -7.591 -1.084 1.555 1.00 0.00 H new ATOM 0 HA ASN A 33 -8.332 -3.443 3.154 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -9.819 -1.578 3.498 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -9.905 -1.230 1.783 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -12.195 -4.182 3.544 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -10.871 -3.361 4.378 1.00 0.00 H new ATOM 481 N ARG A 34 -8.496 -2.987 -0.115 1.00 0.00 N ATOM 482 CA ARG A 34 -8.613 -3.655 -1.400 1.00 0.00 C ATOM 483 C ARG A 34 -7.606 -4.804 -1.494 1.00 0.00 C ATOM 484 O ARG A 34 -7.844 -5.786 -2.195 1.00 0.00 O ATOM 485 CB ARG A 34 -8.372 -2.679 -2.553 1.00 0.00 C ATOM 486 CG ARG A 34 -9.281 -2.999 -3.741 1.00 0.00 C ATOM 487 CD ARG A 34 -8.922 -4.353 -4.357 1.00 0.00 C ATOM 488 NE ARG A 34 -9.303 -4.375 -5.787 1.00 0.00 N ATOM 489 CZ ARG A 34 -9.140 -5.435 -6.591 1.00 0.00 C ATOM 490 NH1 ARG A 34 -8.603 -6.564 -6.111 1.00 0.00 N ATOM 491 NH2 ARG A 34 -9.514 -5.365 -7.876 1.00 0.00 N ATOM 0 H ARG A 34 -8.264 -1.995 -0.170 1.00 0.00 H new ATOM 0 HA ARG A 34 -9.627 -4.048 -1.478 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -8.555 -1.659 -2.215 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -7.329 -2.729 -2.865 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -10.321 -3.008 -3.416 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -9.189 -2.217 -4.495 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -7.853 -4.537 -4.254 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -9.435 -5.153 -3.823 1.00 0.00 H new ATOM 0 HE ARG A 34 -9.715 -3.531 -6.185 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -8.318 -6.618 -5.133 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -8.479 -7.370 -6.723 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -9.923 -4.505 -8.242 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -9.390 -6.172 -8.488 1.00 0.00 H new ATOM 505 N GLY A 35 -6.503 -4.641 -0.779 1.00 0.00 N ATOM 506 CA GLY A 35 -5.459 -5.652 -0.774 1.00 0.00 C ATOM 507 C GLY A 35 -4.118 -5.058 -1.209 1.00 0.00 C ATOM 508 O GLY A 35 -3.672 -5.281 -2.334 1.00 0.00 O ATOM 0 H GLY A 35 -6.309 -3.824 -0.199 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.365 -6.078 0.225 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -5.734 -6.467 -1.443 1.00 0.00 H new ATOM 512 N CYS A 36 -3.512 -4.314 -0.295 1.00 0.00 N ATOM 513 CA CYS A 36 -2.231 -3.687 -0.571 1.00 0.00 C ATOM 514 C CYS A 36 -1.916 -2.717 0.570 1.00 0.00 C ATOM 515 O CYS A 36 -2.463 -2.842 1.664 1.00 0.00 O ATOM 516 CB CYS A 36 -2.224 -2.988 -1.932 1.00 0.00 C ATOM 517 SG CYS A 36 -0.906 -3.543 -3.073 1.00 0.00 S ATOM 0 H CYS A 36 -3.884 -4.132 0.637 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.454 -4.450 -0.624 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.190 -3.146 -2.411 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.119 -1.915 -1.773 1.00 0.00 H new ATOM 522 N CYS A 37 -1.035 -1.772 0.274 1.00 0.00 N ATOM 523 CA CYS A 37 -0.641 -0.782 1.262 1.00 0.00 C ATOM 524 C CYS A 37 -0.967 0.606 0.706 1.00 0.00 C ATOM 525 O CYS A 37 -0.960 0.811 -0.507 1.00 0.00 O ATOM 526 CB CYS A 37 0.837 -0.914 1.637 1.00 0.00 C ATOM 527 SG CYS A 37 1.184 -2.106 2.981 1.00 0.00 S ATOM 0 H CYS A 37 -0.583 -1.671 -0.635 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.198 -0.943 2.185 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.397 -1.214 0.751 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.211 0.066 1.934 1.00 0.00 H new ATOM 532 N PHE A 38 -1.244 1.524 1.621 1.00 0.00 N ATOM 533 CA PHE A 38 -1.571 2.887 1.238 1.00 0.00 C ATOM 534 C PHE A 38 -0.520 3.870 1.757 1.00 0.00 C ATOM 535 O PHE A 38 0.373 3.489 2.512 1.00 0.00 O ATOM 536 CB PHE A 38 -2.922 3.219 1.875 1.00 0.00 C ATOM 537 CG PHE A 38 -3.339 4.683 1.724 1.00 0.00 C ATOM 538 CD1 PHE A 38 -3.923 5.108 0.571 1.00 0.00 C ATOM 539 CD2 PHE A 38 -3.125 5.560 2.741 1.00 0.00 C ATOM 540 CE1 PHE A 38 -4.311 6.466 0.431 1.00 0.00 C ATOM 541 CE2 PHE A 38 -3.513 6.918 2.600 1.00 0.00 C ATOM 542 CZ PHE A 38 -4.097 7.343 1.448 1.00 0.00 C ATOM 0 H PHE A 38 -1.249 1.350 2.626 1.00 0.00 H new ATOM 0 HA PHE A 38 -1.602 2.971 0.152 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.688 2.586 1.428 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -2.883 2.971 2.936 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -4.091 4.412 -0.238 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.660 5.223 3.656 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -4.776 6.803 -0.483 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -3.344 7.614 3.408 1.00 0.00 H new ATOM 0 HZ PHE A 38 -4.391 8.377 1.341 1.00 0.00 H new ATOM 552 N ASP A 39 -0.662 5.117 1.333 1.00 0.00 N ATOM 553 CA ASP A 39 0.264 6.158 1.746 1.00 0.00 C ATOM 554 C ASP A 39 -0.135 7.480 1.086 1.00 0.00 C ATOM 555 O ASP A 39 -0.592 7.496 -0.056 1.00 0.00 O ATOM 556 CB ASP A 39 1.693 5.827 1.314 1.00 0.00 C ATOM 557 CG ASP A 39 2.741 6.879 1.683 1.00 0.00 C ATOM 558 OD1 ASP A 39 3.131 6.900 2.870 1.00 0.00 O ATOM 559 OD2 ASP A 39 3.128 7.640 0.769 1.00 0.00 O ATOM 0 H ASP A 39 -1.404 5.430 0.708 1.00 0.00 H new ATOM 0 HA ASP A 39 0.224 6.233 2.833 1.00 0.00 H new ATOM 0 HB2 ASP A 39 1.981 4.876 1.763 1.00 0.00 H new ATOM 0 HB3 ASP A 39 1.706 5.686 0.233 1.00 0.00 H new ATOM 564 N SER A 40 0.053 8.558 1.834 1.00 0.00 N ATOM 565 CA SER A 40 -0.281 9.882 1.336 1.00 0.00 C ATOM 566 C SER A 40 0.860 10.856 1.633 1.00 0.00 C ATOM 567 O SER A 40 0.677 12.071 1.567 1.00 0.00 O ATOM 568 CB SER A 40 -1.587 10.389 1.953 1.00 0.00 C ATOM 569 OG SER A 40 -1.448 10.663 3.344 1.00 0.00 O ATOM 0 H SER A 40 0.432 8.541 2.781 1.00 0.00 H new ATOM 0 HA SER A 40 -0.422 9.816 0.257 1.00 0.00 H new ATOM 0 HB2 SER A 40 -1.906 11.294 1.435 1.00 0.00 H new ATOM 0 HB3 SER A 40 -2.370 9.645 1.806 1.00 0.00 H new ATOM 0 HG SER A 40 -2.302 10.986 3.701 1.00 0.00 H new ATOM 575 N ARG A 41 2.013 10.287 1.955 1.00 0.00 N ATOM 576 CA ARG A 41 3.184 11.090 2.263 1.00 0.00 C ATOM 577 C ARG A 41 3.510 12.022 1.094 1.00 0.00 C ATOM 578 O ARG A 41 3.689 13.224 1.285 1.00 0.00 O ATOM 579 CB ARG A 41 4.397 10.206 2.556 1.00 0.00 C ATOM 580 CG ARG A 41 5.263 10.811 3.663 1.00 0.00 C ATOM 581 CD ARG A 41 6.553 11.400 3.089 1.00 0.00 C ATOM 582 NE ARG A 41 6.414 12.864 2.929 1.00 0.00 N ATOM 583 CZ ARG A 41 7.271 13.629 2.239 1.00 0.00 C ATOM 584 NH1 ARG A 41 8.334 13.074 1.642 1.00 0.00 N ATOM 585 NH2 ARG A 41 7.065 14.950 2.147 1.00 0.00 N ATOM 0 H ARG A 41 2.161 9.279 2.009 1.00 0.00 H new ATOM 0 HA ARG A 41 2.957 11.680 3.151 1.00 0.00 H new ATOM 0 HB2 ARG A 41 4.063 9.212 2.853 1.00 0.00 H new ATOM 0 HB3 ARG A 41 4.991 10.086 1.650 1.00 0.00 H new ATOM 0 HG2 ARG A 41 4.704 11.589 4.183 1.00 0.00 H new ATOM 0 HG3 ARG A 41 5.505 10.045 4.400 1.00 0.00 H new ATOM 0 HD2 ARG A 41 7.390 11.176 3.750 1.00 0.00 H new ATOM 0 HD3 ARG A 41 6.775 10.940 2.126 1.00 0.00 H new ATOM 0 HE ARG A 41 5.616 13.320 3.372 1.00 0.00 H new ATOM 0 HH11 ARG A 41 8.491 12.069 1.712 1.00 0.00 H new ATOM 0 HH12 ARG A 41 8.986 13.657 1.117 1.00 0.00 H new ATOM 0 HH21 ARG A 41 6.256 15.373 2.602 1.00 0.00 H new ATOM 0 HH22 ARG A 41 7.717 15.533 1.622 1.00 0.00 H new ATOM 599 N ILE A 42 3.578 11.432 -0.090 1.00 0.00 N ATOM 600 CA ILE A 42 3.881 12.194 -1.290 1.00 0.00 C ATOM 601 C ILE A 42 3.092 11.617 -2.467 1.00 0.00 C ATOM 602 O ILE A 42 3.018 10.401 -2.634 1.00 0.00 O ATOM 603 CB ILE A 42 5.391 12.243 -1.527 1.00 0.00 C ATOM 604 CG1 ILE A 42 6.092 11.067 -0.844 1.00 0.00 C ATOM 605 CG2 ILE A 42 5.972 13.589 -1.090 1.00 0.00 C ATOM 606 CD1 ILE A 42 5.586 9.732 -1.393 1.00 0.00 C ATOM 0 H ILE A 42 3.428 10.435 -0.244 1.00 0.00 H new ATOM 0 HA ILE A 42 3.567 13.231 -1.172 1.00 0.00 H new ATOM 0 HB ILE A 42 5.571 12.147 -2.598 1.00 0.00 H new ATOM 0 HG12 ILE A 42 7.169 11.142 -0.997 1.00 0.00 H new ATOM 0 HG13 ILE A 42 5.919 11.111 0.231 1.00 0.00 H new ATOM 0 HG21 ILE A 42 7.047 13.597 -1.270 1.00 0.00 H new ATOM 0 HG22 ILE A 42 5.503 14.390 -1.661 1.00 0.00 H new ATOM 0 HG23 ILE A 42 5.780 13.740 -0.028 1.00 0.00 H new ATOM 0 HD11 ILE A 42 6.101 8.913 -0.890 1.00 0.00 H new ATOM 0 HD12 ILE A 42 4.514 9.649 -1.217 1.00 0.00 H new ATOM 0 HD13 ILE A 42 5.783 9.681 -2.464 1.00 0.00 H new ATOM 618 N PRO A 43 2.506 12.542 -3.274 1.00 0.00 N ATOM 619 CA PRO A 43 1.725 12.138 -4.431 1.00 0.00 C ATOM 620 C PRO A 43 2.633 11.669 -5.570 1.00 0.00 C ATOM 621 O PRO A 43 2.314 10.709 -6.269 1.00 0.00 O ATOM 622 CB PRO A 43 0.900 13.362 -4.795 1.00 0.00 C ATOM 623 CG PRO A 43 1.586 14.542 -4.125 1.00 0.00 C ATOM 624 CD PRO A 43 2.571 13.991 -3.108 1.00 0.00 C ATOM 0 HA PRO A 43 1.079 11.285 -4.225 1.00 0.00 H new ATOM 0 HB2 PRO A 43 0.858 13.497 -5.876 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -0.127 13.258 -4.446 1.00 0.00 H new ATOM 0 HG2 PRO A 43 2.103 15.154 -4.865 1.00 0.00 H new ATOM 0 HG3 PRO A 43 0.852 15.184 -3.637 1.00 0.00 H new ATOM 0 HD2 PRO A 43 3.578 14.365 -3.290 1.00 0.00 H new ATOM 0 HD3 PRO A 43 2.300 14.286 -2.094 1.00 0.00 H new ATOM 632 N GLY A 44 3.749 12.369 -5.721 1.00 0.00 N ATOM 633 CA GLY A 44 4.706 12.036 -6.762 1.00 0.00 C ATOM 634 C GLY A 44 4.875 10.521 -6.888 1.00 0.00 C ATOM 635 O GLY A 44 5.124 10.009 -7.978 1.00 0.00 O ATOM 0 H GLY A 44 4.011 13.165 -5.140 1.00 0.00 H new ATOM 0 HA2 GLY A 44 4.371 12.448 -7.714 1.00 0.00 H new ATOM 0 HA3 GLY A 44 5.668 12.495 -6.536 1.00 0.00 H new ATOM 639 N VAL A 45 4.732 9.846 -5.756 1.00 0.00 N ATOM 640 CA VAL A 45 4.866 8.400 -5.726 1.00 0.00 C ATOM 641 C VAL A 45 3.475 7.764 -5.688 1.00 0.00 C ATOM 642 O VAL A 45 2.475 8.458 -5.510 1.00 0.00 O ATOM 643 CB VAL A 45 5.747 7.980 -4.548 1.00 0.00 C ATOM 644 CG1 VAL A 45 6.740 9.086 -4.185 1.00 0.00 C ATOM 645 CG2 VAL A 45 4.895 7.590 -3.338 1.00 0.00 C ATOM 0 H VAL A 45 4.525 10.274 -4.854 1.00 0.00 H new ATOM 0 HA VAL A 45 5.362 8.044 -6.629 1.00 0.00 H new ATOM 0 HB VAL A 45 6.318 7.103 -4.853 1.00 0.00 H new ATOM 0 HG11 VAL A 45 7.354 8.762 -3.345 1.00 0.00 H new ATOM 0 HG12 VAL A 45 7.380 9.296 -5.042 1.00 0.00 H new ATOM 0 HG13 VAL A 45 6.195 9.988 -3.909 1.00 0.00 H new ATOM 0 HG21 VAL A 45 5.546 7.296 -2.515 1.00 0.00 H new ATOM 0 HG22 VAL A 45 4.286 8.441 -3.033 1.00 0.00 H new ATOM 0 HG23 VAL A 45 4.246 6.756 -3.604 1.00 0.00 H new ATOM 655 N PRO A 46 3.454 6.415 -5.863 1.00 0.00 N ATOM 656 CA PRO A 46 2.202 5.678 -5.851 1.00 0.00 C ATOM 657 C PRO A 46 1.663 5.536 -4.426 1.00 0.00 C ATOM 658 O PRO A 46 2.002 4.586 -3.722 1.00 0.00 O ATOM 659 CB PRO A 46 2.526 4.342 -6.499 1.00 0.00 C ATOM 660 CG PRO A 46 4.038 4.199 -6.428 1.00 0.00 C ATOM 661 CD PRO A 46 4.618 5.560 -6.076 1.00 0.00 C ATOM 0 HA PRO A 46 1.408 6.188 -6.397 1.00 0.00 H new ATOM 0 HB2 PRO A 46 2.031 3.524 -5.975 1.00 0.00 H new ATOM 0 HB3 PRO A 46 2.179 4.315 -7.532 1.00 0.00 H new ATOM 0 HG2 PRO A 46 4.317 3.459 -5.678 1.00 0.00 H new ATOM 0 HG3 PRO A 46 4.434 3.850 -7.382 1.00 0.00 H new ATOM 0 HD2 PRO A 46 5.239 5.507 -5.182 1.00 0.00 H new ATOM 0 HD3 PRO A 46 5.248 5.942 -6.879 1.00 0.00 H new ATOM 669 N TRP A 47 0.833 6.495 -4.043 1.00 0.00 N ATOM 670 CA TRP A 47 0.244 6.489 -2.715 1.00 0.00 C ATOM 671 C TRP A 47 0.023 5.033 -2.302 1.00 0.00 C ATOM 672 O TRP A 47 0.463 4.613 -1.233 1.00 0.00 O ATOM 673 CB TRP A 47 -1.039 7.321 -2.681 1.00 0.00 C ATOM 674 CG TRP A 47 -0.814 8.800 -2.357 1.00 0.00 C ATOM 675 CD1 TRP A 47 0.273 9.543 -2.607 1.00 0.00 C ATOM 676 CD2 TRP A 47 -1.747 9.690 -1.709 1.00 0.00 C ATOM 677 NE1 TRP A 47 0.109 10.841 -2.169 1.00 0.00 N ATOM 678 CE2 TRP A 47 -1.159 10.934 -1.606 1.00 0.00 C ATOM 679 CE3 TRP A 47 -3.047 9.452 -1.227 1.00 0.00 C ATOM 680 CZ2 TRP A 47 -1.794 12.037 -1.024 1.00 0.00 C ATOM 681 CZ3 TRP A 47 -3.668 10.565 -0.648 1.00 0.00 C ATOM 682 CH2 TRP A 47 -3.089 11.824 -0.537 1.00 0.00 C ATOM 0 H TRP A 47 0.554 7.282 -4.629 1.00 0.00 H new ATOM 0 HA TRP A 47 0.914 6.957 -1.994 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -1.536 7.243 -3.648 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -1.716 6.896 -1.940 1.00 0.00 H new ATOM 0 HD1 TRP A 47 1.165 9.172 -3.090 1.00 0.00 H new ATOM 0 HE1 TRP A 47 0.793 11.594 -2.244 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -3.528 8.487 -1.298 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -1.311 13.000 -0.954 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -4.668 10.436 -0.260 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -3.636 12.634 -0.077 1.00 0.00 H new ATOM 693 N CYS A 48 -0.658 4.301 -3.172 1.00 0.00 N ATOM 694 CA CYS A 48 -0.942 2.900 -2.911 1.00 0.00 C ATOM 695 C CYS A 48 0.151 2.057 -3.572 1.00 0.00 C ATOM 696 O CYS A 48 0.242 2.002 -4.797 1.00 0.00 O ATOM 697 CB CYS A 48 -2.338 2.506 -3.397 1.00 0.00 C ATOM 698 SG CYS A 48 -3.036 1.014 -2.601 1.00 0.00 S ATOM 0 H CYS A 48 -1.021 4.652 -4.058 1.00 0.00 H new ATOM 0 HA CYS A 48 -0.939 2.720 -1.836 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -3.016 3.342 -3.226 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -2.299 2.342 -4.474 1.00 0.00 H new ATOM 703 N PHE A 49 0.953 1.421 -2.730 1.00 0.00 N ATOM 704 CA PHE A 49 2.036 0.584 -3.216 1.00 0.00 C ATOM 705 C PHE A 49 2.049 -0.767 -2.499 1.00 0.00 C ATOM 706 O PHE A 49 1.460 -0.912 -1.429 1.00 0.00 O ATOM 707 CB PHE A 49 3.342 1.321 -2.914 1.00 0.00 C ATOM 708 CG PHE A 49 3.423 1.886 -1.495 1.00 0.00 C ATOM 709 CD1 PHE A 49 3.563 1.046 -0.435 1.00 0.00 C ATOM 710 CD2 PHE A 49 3.357 3.230 -1.293 1.00 0.00 C ATOM 711 CE1 PHE A 49 3.638 1.570 0.883 1.00 0.00 C ATOM 712 CE2 PHE A 49 3.432 3.754 0.025 1.00 0.00 C ATOM 713 CZ PHE A 49 3.571 2.914 1.084 1.00 0.00 C ATOM 0 H PHE A 49 0.874 1.469 -1.714 1.00 0.00 H new ATOM 0 HA PHE A 49 1.912 0.398 -4.283 1.00 0.00 H new ATOM 0 HB2 PHE A 49 4.177 0.638 -3.071 1.00 0.00 H new ATOM 0 HB3 PHE A 49 3.460 2.137 -3.627 1.00 0.00 H new ATOM 0 HD1 PHE A 49 3.617 -0.021 -0.595 1.00 0.00 H new ATOM 0 HD2 PHE A 49 3.248 3.898 -2.135 1.00 0.00 H new ATOM 0 HE1 PHE A 49 3.748 0.902 1.725 1.00 0.00 H new ATOM 0 HE2 PHE A 49 3.379 4.821 0.186 1.00 0.00 H new ATOM 0 HZ PHE A 49 3.628 3.313 2.086 1.00 0.00 H new ATOM 723 N LYS A 50 2.727 -1.723 -3.116 1.00 0.00 N ATOM 724 CA LYS A 50 2.825 -3.058 -2.550 1.00 0.00 C ATOM 725 C LYS A 50 3.601 -2.992 -1.233 1.00 0.00 C ATOM 726 O LYS A 50 4.280 -2.005 -0.957 1.00 0.00 O ATOM 727 CB LYS A 50 3.423 -4.030 -3.569 1.00 0.00 C ATOM 728 CG LYS A 50 2.682 -3.948 -4.905 1.00 0.00 C ATOM 729 CD LYS A 50 2.998 -5.161 -5.782 1.00 0.00 C ATOM 730 CE LYS A 50 2.100 -6.347 -5.422 1.00 0.00 C ATOM 731 NZ LYS A 50 2.019 -7.298 -6.553 1.00 0.00 N ATOM 0 H LYS A 50 3.215 -1.600 -4.003 1.00 0.00 H new ATOM 0 HA LYS A 50 1.834 -3.447 -2.318 1.00 0.00 H new ATOM 0 HB2 LYS A 50 4.478 -3.801 -3.720 1.00 0.00 H new ATOM 0 HB3 LYS A 50 3.370 -5.047 -3.181 1.00 0.00 H new ATOM 0 HG2 LYS A 50 1.608 -3.894 -4.727 1.00 0.00 H new ATOM 0 HG3 LYS A 50 2.965 -3.034 -5.427 1.00 0.00 H new ATOM 0 HD2 LYS A 50 2.860 -4.901 -6.832 1.00 0.00 H new ATOM 0 HD3 LYS A 50 4.044 -5.441 -5.658 1.00 0.00 H new ATOM 0 HE2 LYS A 50 2.493 -6.854 -4.541 1.00 0.00 H new ATOM 0 HE3 LYS A 50 1.102 -5.991 -5.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 1.406 -8.097 -6.292 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 1.623 -6.815 -7.385 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 2.971 -7.652 -6.778 1.00 0.00 H new ATOM 745 N PRO A 51 3.471 -4.086 -0.435 1.00 0.00 N ATOM 746 CA PRO A 51 4.153 -4.162 0.846 1.00 0.00 C ATOM 747 C PRO A 51 5.646 -4.434 0.658 1.00 0.00 C ATOM 748 O PRO A 51 6.030 -5.481 0.138 1.00 0.00 O ATOM 749 CB PRO A 51 3.439 -5.268 1.606 1.00 0.00 C ATOM 750 CG PRO A 51 2.695 -6.080 0.559 1.00 0.00 C ATOM 751 CD PRO A 51 2.676 -5.274 -0.730 1.00 0.00 C ATOM 0 HA PRO A 51 4.112 -3.224 1.400 1.00 0.00 H new ATOM 0 HB2 PRO A 51 4.150 -5.890 2.150 1.00 0.00 H new ATOM 0 HB3 PRO A 51 2.749 -4.854 2.342 1.00 0.00 H new ATOM 0 HG2 PRO A 51 3.186 -7.040 0.401 1.00 0.00 H new ATOM 0 HG3 PRO A 51 1.679 -6.292 0.892 1.00 0.00 H new ATOM 0 HD2 PRO A 51 3.103 -5.841 -1.558 1.00 0.00 H new ATOM 0 HD3 PRO A 51 1.658 -5.009 -1.016 1.00 0.00 H new ATOM 759 N LEU A 52 6.450 -3.474 1.091 1.00 0.00 N ATOM 760 CA LEU A 52 7.893 -3.596 0.977 1.00 0.00 C ATOM 761 C LEU A 52 8.289 -5.067 1.128 1.00 0.00 C ATOM 762 O LEU A 52 7.846 -5.740 2.057 1.00 0.00 O ATOM 763 CB LEU A 52 8.590 -2.666 1.971 1.00 0.00 C ATOM 764 CG LEU A 52 10.115 -2.779 2.040 1.00 0.00 C ATOM 765 CD1 LEU A 52 10.704 -1.703 2.953 1.00 0.00 C ATOM 766 CD2 LEU A 52 10.542 -4.186 2.462 1.00 0.00 C ATOM 0 H LEU A 52 6.129 -2.607 1.522 1.00 0.00 H new ATOM 0 HA LEU A 52 8.226 -3.275 -0.010 1.00 0.00 H new ATOM 0 HB2 LEU A 52 8.333 -1.638 1.718 1.00 0.00 H new ATOM 0 HB3 LEU A 52 8.186 -2.860 2.965 1.00 0.00 H new ATOM 0 HG LEU A 52 10.516 -2.607 1.041 1.00 0.00 H new ATOM 0 HD11 LEU A 52 11.789 -1.806 2.984 1.00 0.00 H new ATOM 0 HD12 LEU A 52 10.444 -0.717 2.568 1.00 0.00 H new ATOM 0 HD13 LEU A 52 10.300 -1.818 3.959 1.00 0.00 H new ATOM 0 HD21 LEU A 52 11.630 -4.239 2.503 1.00 0.00 H new ATOM 0 HD22 LEU A 52 10.130 -4.411 3.446 1.00 0.00 H new ATOM 0 HD23 LEU A 52 10.170 -4.911 1.738 1.00 0.00 H new ATOM 778 N GLN A 53 9.119 -5.521 0.200 1.00 0.00 N ATOM 779 CA GLN A 53 9.579 -6.899 0.218 1.00 0.00 C ATOM 780 C GLN A 53 10.397 -7.169 1.483 1.00 0.00 C ATOM 781 O GLN A 53 11.625 -7.212 1.435 1.00 0.00 O ATOM 782 CB GLN A 53 10.390 -7.223 -1.038 1.00 0.00 C ATOM 783 CG GLN A 53 11.565 -6.256 -1.197 1.00 0.00 C ATOM 784 CD GLN A 53 11.347 -5.319 -2.387 1.00 0.00 C ATOM 785 OE1 GLN A 53 11.421 -5.710 -3.540 1.00 0.00 O ATOM 786 NE2 GLN A 53 11.075 -4.063 -2.044 1.00 0.00 N ATOM 0 H GLN A 53 9.485 -4.959 -0.569 1.00 0.00 H new ATOM 0 HA GLN A 53 8.707 -7.552 0.226 1.00 0.00 H new ATOM 0 HB2 GLN A 53 10.762 -8.246 -0.981 1.00 0.00 H new ATOM 0 HB3 GLN A 53 9.746 -7.166 -1.916 1.00 0.00 H new ATOM 0 HG2 GLN A 53 11.684 -5.670 -0.286 1.00 0.00 H new ATOM 0 HG3 GLN A 53 12.488 -6.819 -1.337 1.00 0.00 H new ATOM 0 HE21 GLN A 53 11.028 -3.802 -1.059 1.00 0.00 H new ATOM 0 HE22 GLN A 53 10.914 -3.361 -2.766 1.00 0.00 H new