USER MOD reduce.3.24.130724 H: found=0, std=0, add=323, rem=0, adj=3 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=-0.00105 X(o=-0.001,f=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot -157:sc= -1.21 USER MOD Single : A 25 HIS : no HD1:sc= -9.94! C(o=-9.9!,f=-8!) USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.374 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= -0.954! C(o=-0.95!,f=0.052!) USER MOD Single : A 33 ASN : amide:sc= -0.0105 X(o=-0.01,f=0) 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= -0.801 X(o=-0.8,f=-0.39) USER MOD ----------------------------------------------------------------- ATOM 129 N GLN A 10 5.327 -3.135 6.528 1.00 0.00 N ATOM 130 CA GLN A 10 5.043 -3.593 5.179 1.00 0.00 C ATOM 131 C GLN A 10 4.884 -2.399 4.235 1.00 0.00 C ATOM 132 O GLN A 10 5.165 -2.504 3.042 1.00 0.00 O ATOM 133 CB GLN A 10 3.799 -4.482 5.152 1.00 0.00 C ATOM 134 CG GLN A 10 2.582 -3.740 5.709 1.00 0.00 C ATOM 135 CD GLN A 10 2.125 -4.354 7.034 1.00 0.00 C ATOM 136 OE1 GLN A 10 1.621 -5.464 7.092 1.00 0.00 O ATOM 137 NE2 GLN A 10 2.327 -3.572 8.091 1.00 0.00 N ATOM 0 HA GLN A 10 5.886 -4.193 4.836 1.00 0.00 H new ATOM 0 HB2 GLN A 10 3.598 -4.801 4.129 1.00 0.00 H new ATOM 0 HB3 GLN A 10 3.979 -5.383 5.738 1.00 0.00 H new ATOM 0 HG2 GLN A 10 2.829 -2.689 5.857 1.00 0.00 H new ATOM 0 HG3 GLN A 10 1.767 -3.777 4.986 1.00 0.00 H new ATOM 0 HE21 GLN A 10 2.754 -2.653 7.972 1.00 0.00 H new ATOM 0 HE22 GLN A 10 2.055 -3.891 9.021 1.00 0.00 H new ATOM 146 N CYS A 11 4.434 -1.291 4.805 1.00 0.00 N ATOM 147 CA CYS A 11 4.234 -0.078 4.030 1.00 0.00 C ATOM 148 C CYS A 11 5.232 0.974 4.518 1.00 0.00 C ATOM 149 O CYS A 11 4.865 2.125 4.745 1.00 0.00 O ATOM 150 CB CYS A 11 2.790 0.420 4.121 1.00 0.00 C ATOM 151 SG CYS A 11 1.554 -0.875 4.502 1.00 0.00 S ATOM 0 H CYS A 11 4.202 -1.208 5.795 1.00 0.00 H new ATOM 0 HA CYS A 11 4.412 -0.284 2.975 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.735 1.192 4.888 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.523 0.891 3.175 1.00 0.00 H new ATOM 156 N ALA A 12 6.476 0.540 4.663 1.00 0.00 N ATOM 157 CA ALA A 12 7.530 1.430 5.120 1.00 0.00 C ATOM 158 C ALA A 12 8.583 1.573 4.019 1.00 0.00 C ATOM 159 O ALA A 12 9.772 1.371 4.263 1.00 0.00 O ATOM 160 CB ALA A 12 8.120 0.895 6.426 1.00 0.00 C ATOM 0 H ALA A 12 6.777 -0.416 4.472 1.00 0.00 H new ATOM 0 HA ALA A 12 7.131 2.423 5.326 1.00 0.00 H new ATOM 0 HB1 ALA A 12 8.911 1.563 6.769 1.00 0.00 H new ATOM 0 HB2 ALA A 12 7.338 0.840 7.183 1.00 0.00 H new ATOM 0 HB3 ALA A 12 8.533 -0.100 6.258 1.00 0.00 H new ATOM 166 N VAL A 13 8.109 1.920 2.832 1.00 0.00 N ATOM 167 CA VAL A 13 8.995 2.092 1.693 1.00 0.00 C ATOM 168 C VAL A 13 9.405 3.562 1.589 1.00 0.00 C ATOM 169 O VAL A 13 8.651 4.450 1.983 1.00 0.00 O ATOM 170 CB VAL A 13 8.323 1.567 0.423 1.00 0.00 C ATOM 171 CG1 VAL A 13 9.323 0.814 -0.456 1.00 0.00 C ATOM 172 CG2 VAL A 13 7.120 0.686 0.763 1.00 0.00 C ATOM 0 H VAL A 13 7.122 2.087 2.634 1.00 0.00 H new ATOM 0 HA VAL A 13 9.906 1.509 1.827 1.00 0.00 H new ATOM 0 HB VAL A 13 7.960 2.425 -0.143 1.00 0.00 H new ATOM 0 HG11 VAL A 13 8.819 0.452 -1.352 1.00 0.00 H new ATOM 0 HG12 VAL A 13 10.133 1.485 -0.742 1.00 0.00 H new ATOM 0 HG13 VAL A 13 9.730 -0.032 0.098 1.00 0.00 H new ATOM 0 HG21 VAL A 13 6.661 0.326 -0.158 1.00 0.00 H new ATOM 0 HG22 VAL A 13 7.449 -0.164 1.361 1.00 0.00 H new ATOM 0 HG23 VAL A 13 6.392 1.267 1.329 1.00 0.00 H new ATOM 182 N PRO A 14 10.632 3.779 1.043 1.00 0.00 N ATOM 183 CA PRO A 14 11.151 5.127 0.882 1.00 0.00 C ATOM 184 C PRO A 14 10.467 5.843 -0.284 1.00 0.00 C ATOM 185 O PRO A 14 10.814 6.977 -0.611 1.00 0.00 O ATOM 186 CB PRO A 14 12.647 4.949 0.674 1.00 0.00 C ATOM 187 CG PRO A 14 12.841 3.499 0.263 1.00 0.00 C ATOM 188 CD PRO A 14 11.553 2.752 0.565 1.00 0.00 C ATOM 0 HA PRO A 14 10.954 5.760 1.747 1.00 0.00 H new ATOM 0 HB2 PRO A 14 13.018 5.626 -0.096 1.00 0.00 H new ATOM 0 HB3 PRO A 14 13.198 5.173 1.588 1.00 0.00 H new ATOM 0 HG2 PRO A 14 13.081 3.432 -0.798 1.00 0.00 H new ATOM 0 HG3 PRO A 14 13.675 3.056 0.807 1.00 0.00 H new ATOM 0 HD2 PRO A 14 11.165 2.256 -0.325 1.00 0.00 H new ATOM 0 HD3 PRO A 14 11.710 1.980 1.318 1.00 0.00 H new ATOM 196 N ALA A 15 9.506 5.152 -0.879 1.00 0.00 N ATOM 197 CA ALA A 15 8.769 5.707 -2.002 1.00 0.00 C ATOM 198 C ALA A 15 9.535 5.429 -3.297 1.00 0.00 C ATOM 199 O ALA A 15 8.952 5.431 -4.380 1.00 0.00 O ATOM 200 CB ALA A 15 8.538 7.202 -1.771 1.00 0.00 C ATOM 0 H ALA A 15 9.220 4.212 -0.605 1.00 0.00 H new ATOM 0 HA ALA A 15 7.791 5.235 -2.090 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.985 7.619 -2.613 1.00 0.00 H new ATOM 0 HB2 ALA A 15 7.965 7.344 -0.855 1.00 0.00 H new ATOM 0 HB3 ALA A 15 9.499 7.709 -1.681 1.00 0.00 H new ATOM 206 N LYS A 16 10.831 5.198 -3.142 1.00 0.00 N ATOM 207 CA LYS A 16 11.683 4.919 -4.286 1.00 0.00 C ATOM 208 C LYS A 16 11.723 3.409 -4.530 1.00 0.00 C ATOM 209 O LYS A 16 12.461 2.935 -5.392 1.00 0.00 O ATOM 210 CB LYS A 16 13.064 5.547 -4.091 1.00 0.00 C ATOM 211 CG LYS A 16 13.778 4.936 -2.883 1.00 0.00 C ATOM 212 CD LYS A 16 14.128 3.469 -3.137 1.00 0.00 C ATOM 213 CE LYS A 16 15.401 3.071 -2.387 1.00 0.00 C ATOM 214 NZ LYS A 16 15.836 1.714 -2.787 1.00 0.00 N ATOM 0 H LYS A 16 11.311 5.198 -2.242 1.00 0.00 H new ATOM 0 HA LYS A 16 11.274 5.377 -5.187 1.00 0.00 H new ATOM 0 HB2 LYS A 16 13.666 5.397 -4.988 1.00 0.00 H new ATOM 0 HB3 LYS A 16 12.962 6.623 -3.952 1.00 0.00 H new ATOM 0 HG2 LYS A 16 14.687 5.499 -2.670 1.00 0.00 H new ATOM 0 HG3 LYS A 16 13.141 5.014 -2.002 1.00 0.00 H new ATOM 0 HD2 LYS A 16 13.301 2.834 -2.819 1.00 0.00 H new ATOM 0 HD3 LYS A 16 14.265 3.304 -4.206 1.00 0.00 H new ATOM 0 HE2 LYS A 16 16.193 3.790 -2.597 1.00 0.00 H new ATOM 0 HE3 LYS A 16 15.221 3.099 -1.312 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 16.701 1.460 -2.269 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 15.085 1.029 -2.565 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 16.028 1.698 -3.809 1.00 0.00 H new ATOM 228 N ASP A 17 10.918 2.695 -3.756 1.00 0.00 N ATOM 229 CA ASP A 17 10.853 1.248 -3.878 1.00 0.00 C ATOM 230 C ASP A 17 9.389 0.816 -3.980 1.00 0.00 C ATOM 231 O ASP A 17 9.057 -0.335 -3.699 1.00 0.00 O ATOM 232 CB ASP A 17 11.463 0.564 -2.653 1.00 0.00 C ATOM 233 CG ASP A 17 12.681 -0.315 -2.944 1.00 0.00 C ATOM 234 OD1 ASP A 17 12.999 -0.466 -4.144 1.00 0.00 O ATOM 235 OD2 ASP A 17 13.266 -0.818 -1.960 1.00 0.00 O ATOM 0 H ASP A 17 10.306 3.091 -3.043 1.00 0.00 H new ATOM 0 HA ASP A 17 11.412 0.959 -4.768 1.00 0.00 H new ATOM 0 HB2 ASP A 17 11.750 1.330 -1.933 1.00 0.00 H new ATOM 0 HB3 ASP A 17 10.697 -0.049 -2.178 1.00 0.00 H new ATOM 240 N ARG A 18 8.552 1.761 -4.383 1.00 0.00 N ATOM 241 CA ARG A 18 7.132 1.491 -4.526 1.00 0.00 C ATOM 242 C ARG A 18 6.870 0.684 -5.799 1.00 0.00 C ATOM 243 O ARG A 18 7.433 0.978 -6.852 1.00 0.00 O ATOM 244 CB ARG A 18 6.327 2.792 -4.581 1.00 0.00 C ATOM 245 CG ARG A 18 6.833 3.793 -3.541 1.00 0.00 C ATOM 246 CD ARG A 18 6.179 3.547 -2.180 1.00 0.00 C ATOM 247 NE ARG A 18 5.783 4.835 -1.568 1.00 0.00 N ATOM 248 CZ ARG A 18 5.717 5.050 -0.247 1.00 0.00 C ATOM 249 NH1 ARG A 18 6.022 4.064 0.609 1.00 0.00 N ATOM 250 NH2 ARG A 18 5.348 6.251 0.219 1.00 0.00 N ATOM 0 H ARG A 18 8.830 2.714 -4.615 1.00 0.00 H new ATOM 0 HA ARG A 18 6.815 0.916 -3.656 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.401 3.228 -5.577 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.273 2.579 -4.404 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.916 3.711 -3.448 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.618 4.808 -3.874 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.305 2.907 -2.298 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.873 3.021 -1.524 1.00 0.00 H new ATOM 0 HE ARG A 18 5.545 5.607 -2.191 1.00 0.00 H new ATOM 0 HH11 ARG A 18 6.304 3.150 0.255 1.00 0.00 H new ATOM 0 HH12 ARG A 18 5.972 4.228 1.615 1.00 0.00 H new ATOM 0 HH21 ARG A 18 5.117 7.002 -0.432 1.00 0.00 H new ATOM 0 HH22 ARG A 18 5.298 6.414 1.225 1.00 0.00 H new ATOM 264 N VAL A 19 6.014 -0.318 -5.660 1.00 0.00 N ATOM 265 CA VAL A 19 5.671 -1.171 -6.786 1.00 0.00 C ATOM 266 C VAL A 19 4.370 -0.673 -7.418 1.00 0.00 C ATOM 267 O VAL A 19 3.889 -1.250 -8.393 1.00 0.00 O ATOM 268 CB VAL A 19 5.596 -2.630 -6.333 1.00 0.00 C ATOM 269 CG1 VAL A 19 5.517 -3.574 -7.535 1.00 0.00 C ATOM 270 CG2 VAL A 19 6.780 -2.987 -5.432 1.00 0.00 C ATOM 0 H VAL A 19 5.548 -0.558 -4.785 1.00 0.00 H new ATOM 0 HA VAL A 19 6.444 -1.123 -7.553 1.00 0.00 H new ATOM 0 HB VAL A 19 4.683 -2.753 -5.750 1.00 0.00 H new ATOM 0 HG11 VAL A 19 5.465 -4.605 -7.185 1.00 0.00 H new ATOM 0 HG12 VAL A 19 4.627 -3.344 -8.121 1.00 0.00 H new ATOM 0 HG13 VAL A 19 6.403 -3.446 -8.157 1.00 0.00 H new ATOM 0 HG21 VAL A 19 6.702 -4.030 -5.124 1.00 0.00 H new ATOM 0 HG22 VAL A 19 7.711 -2.839 -5.979 1.00 0.00 H new ATOM 0 HG23 VAL A 19 6.772 -2.347 -4.550 1.00 0.00 H new ATOM 280 N ASP A 20 3.837 0.393 -6.839 1.00 0.00 N ATOM 281 CA ASP A 20 2.601 0.974 -7.334 1.00 0.00 C ATOM 282 C ASP A 20 1.583 -0.140 -7.586 1.00 0.00 C ATOM 283 O ASP A 20 1.606 -0.779 -8.637 1.00 0.00 O ATOM 284 CB ASP A 20 2.830 1.714 -8.654 1.00 0.00 C ATOM 285 CG ASP A 20 1.561 2.023 -9.450 1.00 0.00 C ATOM 286 OD1 ASP A 20 1.121 1.117 -10.191 1.00 0.00 O ATOM 287 OD2 ASP A 20 1.059 3.158 -9.300 1.00 0.00 O ATOM 0 H ASP A 20 4.239 0.869 -6.032 1.00 0.00 H new ATOM 0 HA ASP A 20 2.236 1.677 -6.585 1.00 0.00 H new ATOM 0 HB2 ASP A 20 3.346 2.651 -8.443 1.00 0.00 H new ATOM 0 HB3 ASP A 20 3.496 1.117 -9.277 1.00 0.00 H new ATOM 292 N CYS A 21 0.715 -0.338 -6.605 1.00 0.00 N ATOM 293 CA CYS A 21 -0.309 -1.364 -6.708 1.00 0.00 C ATOM 294 C CYS A 21 -1.312 -0.936 -7.782 1.00 0.00 C ATOM 295 O CYS A 21 -1.998 -1.774 -8.365 1.00 0.00 O ATOM 296 CB CYS A 21 -0.990 -1.620 -5.362 1.00 0.00 C ATOM 297 SG CYS A 21 -1.289 -3.384 -4.978 1.00 0.00 S ATOM 0 H CYS A 21 0.700 0.194 -5.735 1.00 0.00 H new ATOM 0 HA CYS A 21 0.149 -2.310 -6.996 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.375 -1.190 -4.572 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.944 -1.092 -5.347 1.00 0.00 H new ATOM 302 N GLY A 22 -1.364 0.368 -8.011 1.00 0.00 N ATOM 303 CA GLY A 22 -2.272 0.917 -9.004 1.00 0.00 C ATOM 304 C GLY A 22 -3.729 0.740 -8.573 1.00 0.00 C ATOM 305 O GLY A 22 -4.333 -0.301 -8.828 1.00 0.00 O ATOM 0 H GLY A 22 -0.792 1.060 -7.526 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -2.059 1.976 -9.151 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -2.110 0.423 -9.962 1.00 0.00 H new ATOM 309 N TYR A 23 -4.251 1.772 -7.927 1.00 0.00 N ATOM 310 CA TYR A 23 -5.627 1.743 -7.459 1.00 0.00 C ATOM 311 C TYR A 23 -6.311 3.093 -7.686 1.00 0.00 C ATOM 312 O TYR A 23 -5.664 4.137 -7.641 1.00 0.00 O ATOM 313 CB TYR A 23 -5.554 1.468 -5.956 1.00 0.00 C ATOM 314 CG TYR A 23 -5.583 -0.018 -5.593 1.00 0.00 C ATOM 315 CD1 TYR A 23 -6.727 -0.759 -5.813 1.00 0.00 C ATOM 316 CD2 TYR A 23 -4.467 -0.617 -5.046 1.00 0.00 C ATOM 317 CE1 TYR A 23 -6.754 -2.158 -5.471 1.00 0.00 C ATOM 318 CE2 TYR A 23 -4.495 -2.016 -4.705 1.00 0.00 C ATOM 319 CZ TYR A 23 -5.637 -2.717 -4.934 1.00 0.00 C ATOM 320 OH TYR A 23 -5.663 -4.038 -4.612 1.00 0.00 O ATOM 0 H TYR A 23 -3.747 2.633 -7.717 1.00 0.00 H new ATOM 0 HA TYR A 23 -6.200 0.987 -7.995 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -4.640 1.910 -5.560 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -6.389 1.968 -5.465 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -7.601 -0.290 -6.241 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -3.573 -0.037 -4.874 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -7.642 -2.750 -5.637 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -3.628 -2.497 -4.277 1.00 0.00 H new ATOM 0 HH TYR A 23 -4.979 -4.223 -3.936 1.00 0.00 H new ATOM 330 N PRO A 24 -7.647 3.025 -7.931 1.00 0.00 N ATOM 331 CA PRO A 24 -8.427 4.228 -8.166 1.00 0.00 C ATOM 332 C PRO A 24 -8.671 4.987 -6.859 1.00 0.00 C ATOM 333 O PRO A 24 -8.036 6.008 -6.603 1.00 0.00 O ATOM 334 CB PRO A 24 -9.711 3.744 -8.820 1.00 0.00 C ATOM 335 CG PRO A 24 -9.805 2.260 -8.506 1.00 0.00 C ATOM 336 CD PRO A 24 -8.448 1.805 -7.993 1.00 0.00 C ATOM 0 HA PRO A 24 -7.914 4.943 -8.809 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -10.575 4.281 -8.429 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -9.690 3.915 -9.896 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -10.577 2.076 -7.759 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -10.084 1.698 -9.397 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.532 1.336 -7.013 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -7.999 1.070 -8.660 1.00 0.00 H new ATOM 344 N HIS A 25 -9.592 4.457 -6.068 1.00 0.00 N ATOM 345 CA HIS A 25 -9.927 5.071 -4.794 1.00 0.00 C ATOM 346 C HIS A 25 -9.001 4.530 -3.704 1.00 0.00 C ATOM 347 O HIS A 25 -9.353 3.586 -2.997 1.00 0.00 O ATOM 348 CB HIS A 25 -11.409 4.870 -4.468 1.00 0.00 C ATOM 349 CG HIS A 25 -11.778 3.442 -4.144 1.00 0.00 C ATOM 350 ND1 HIS A 25 -13.006 3.088 -3.613 1.00 0.00 N ATOM 351 CD2 HIS A 25 -11.069 2.285 -4.282 1.00 0.00 C ATOM 352 CE1 HIS A 25 -13.024 1.774 -3.442 1.00 0.00 C ATOM 353 NE2 HIS A 25 -11.823 1.278 -3.858 1.00 0.00 N ATOM 0 H HIS A 25 -10.117 3.609 -6.284 1.00 0.00 H new ATOM 0 HA HIS A 25 -9.770 6.148 -4.852 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -11.674 5.504 -3.622 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -12.006 5.205 -5.316 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -10.065 2.202 -4.670 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -13.845 1.197 -3.043 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -11.550 0.295 -3.845 1.00 0.00 H new ATOM 362 N VAL A 26 -7.835 5.151 -3.601 1.00 0.00 N ATOM 363 CA VAL A 26 -6.855 4.743 -2.608 1.00 0.00 C ATOM 364 C VAL A 26 -6.998 5.624 -1.365 1.00 0.00 C ATOM 365 O VAL A 26 -7.162 6.838 -1.475 1.00 0.00 O ATOM 366 CB VAL A 26 -5.450 4.785 -3.212 1.00 0.00 C ATOM 367 CG1 VAL A 26 -5.291 3.726 -4.305 1.00 0.00 C ATOM 368 CG2 VAL A 26 -5.125 6.181 -3.749 1.00 0.00 C ATOM 0 H VAL A 26 -7.547 5.933 -4.189 1.00 0.00 H new ATOM 0 HA VAL A 26 -7.031 3.713 -2.298 1.00 0.00 H new ATOM 0 HB VAL A 26 -4.738 4.557 -2.419 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -4.283 3.777 -4.718 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -5.459 2.736 -3.880 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -6.017 3.909 -5.097 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.121 6.183 -4.173 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.845 6.451 -4.521 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.177 6.905 -2.936 1.00 0.00 H new ATOM 378 N THR A 27 -6.931 4.977 -0.210 1.00 0.00 N ATOM 379 CA THR A 27 -7.051 5.686 1.052 1.00 0.00 C ATOM 380 C THR A 27 -6.275 4.956 2.150 1.00 0.00 C ATOM 381 O THR A 27 -5.785 3.849 1.936 1.00 0.00 O ATOM 382 CB THR A 27 -8.541 5.846 1.365 1.00 0.00 C ATOM 383 OG1 THR A 27 -8.887 4.635 2.032 1.00 0.00 O ATOM 384 CG2 THR A 27 -9.408 5.838 0.105 1.00 0.00 C ATOM 0 H THR A 27 -6.795 3.970 -0.122 1.00 0.00 H new ATOM 0 HA THR A 27 -6.608 6.680 0.990 1.00 0.00 H new ATOM 0 HB THR A 27 -8.700 6.777 1.909 1.00 0.00 H new ATOM 0 HG1 THR A 27 -9.837 4.654 2.273 1.00 0.00 H new ATOM 0 HG21 THR A 27 -10.455 5.955 0.383 1.00 0.00 H new ATOM 0 HG22 THR A 27 -9.112 6.661 -0.546 1.00 0.00 H new ATOM 0 HG23 THR A 27 -9.276 4.893 -0.422 1.00 0.00 H new ATOM 392 N PRO A 28 -6.184 5.624 3.331 1.00 0.00 N ATOM 393 CA PRO A 28 -5.475 5.051 4.462 1.00 0.00 C ATOM 394 C PRO A 28 -6.295 3.937 5.116 1.00 0.00 C ATOM 395 O PRO A 28 -6.332 3.825 6.340 1.00 0.00 O ATOM 396 CB PRO A 28 -5.213 6.222 5.396 1.00 0.00 C ATOM 397 CG PRO A 28 -6.184 7.314 4.979 1.00 0.00 C ATOM 398 CD PRO A 28 -6.752 6.938 3.619 1.00 0.00 C ATOM 0 HA PRO A 28 -4.540 4.572 4.173 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -5.371 5.935 6.436 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -4.181 6.564 5.313 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -6.984 7.414 5.713 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -5.676 8.277 4.928 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -7.841 6.903 3.641 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -6.472 7.666 2.858 1.00 0.00 H new ATOM 406 N LYS A 29 -6.932 3.141 4.270 1.00 0.00 N ATOM 407 CA LYS A 29 -7.749 2.039 4.749 1.00 0.00 C ATOM 408 C LYS A 29 -8.332 1.284 3.554 1.00 0.00 C ATOM 409 O LYS A 29 -8.242 0.059 3.485 1.00 0.00 O ATOM 410 CB LYS A 29 -8.807 2.545 5.732 1.00 0.00 C ATOM 411 CG LYS A 29 -9.184 1.458 6.740 1.00 0.00 C ATOM 412 CD LYS A 29 -10.691 1.195 6.726 1.00 0.00 C ATOM 413 CE LYS A 29 -11.211 0.909 8.136 1.00 0.00 C ATOM 414 NZ LYS A 29 -12.568 0.321 8.079 1.00 0.00 N ATOM 0 H LYS A 29 -6.899 3.237 3.255 1.00 0.00 H new ATOM 0 HA LYS A 29 -7.140 1.329 5.308 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -8.429 3.420 6.260 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -9.695 2.862 5.185 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.649 0.538 6.505 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -8.874 1.761 7.740 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -11.211 2.059 6.311 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -10.910 0.348 6.075 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -10.534 0.226 8.648 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -11.232 1.831 8.716 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -12.906 0.133 9.045 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -13.215 0.986 7.609 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -12.538 -0.570 7.543 1.00 0.00 H new ATOM 428 N GLU A 30 -8.916 2.045 2.640 1.00 0.00 N ATOM 429 CA GLU A 30 -9.513 1.463 1.451 1.00 0.00 C ATOM 430 C GLU A 30 -8.431 0.848 0.560 1.00 0.00 C ATOM 431 O GLU A 30 -8.596 -0.260 0.052 1.00 0.00 O ATOM 432 CB GLU A 30 -10.330 2.503 0.682 1.00 0.00 C ATOM 433 CG GLU A 30 -10.869 1.920 -0.626 1.00 0.00 C ATOM 434 CD GLU A 30 -12.353 2.249 -0.802 1.00 0.00 C ATOM 435 OE1 GLU A 30 -12.641 3.425 -1.113 1.00 0.00 O ATOM 436 OE2 GLU A 30 -13.167 1.317 -0.622 1.00 0.00 O ATOM 0 H GLU A 30 -8.988 3.061 2.700 1.00 0.00 H new ATOM 0 HA GLU A 30 -10.194 0.671 1.761 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -11.159 2.848 1.299 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -9.709 3.373 0.468 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -10.302 2.319 -1.467 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -10.729 0.839 -0.631 1.00 0.00 H new ATOM 443 N CYS A 31 -7.348 1.594 0.399 1.00 0.00 N ATOM 444 CA CYS A 31 -6.240 1.137 -0.422 1.00 0.00 C ATOM 445 C CYS A 31 -5.637 -0.107 0.235 1.00 0.00 C ATOM 446 O CYS A 31 -5.187 -1.021 -0.454 1.00 0.00 O ATOM 447 CB CYS A 31 -5.196 2.236 -0.626 1.00 0.00 C ATOM 448 SG CYS A 31 -3.492 1.633 -0.913 1.00 0.00 S ATOM 0 H CYS A 31 -7.214 2.512 0.823 1.00 0.00 H new ATOM 0 HA CYS A 31 -6.603 0.882 -1.418 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.497 2.850 -1.475 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.194 2.883 0.251 1.00 0.00 H new ATOM 453 N ASN A 32 -5.649 -0.101 1.560 1.00 0.00 N ATOM 454 CA ASN A 32 -5.109 -1.218 2.318 1.00 0.00 C ATOM 455 C ASN A 32 -6.215 -2.248 2.558 1.00 0.00 C ATOM 456 O ASN A 32 -5.975 -3.292 3.161 1.00 0.00 O ATOM 457 CB ASN A 32 -4.588 -0.757 3.681 1.00 0.00 C ATOM 458 CG ASN A 32 -4.305 -1.954 4.592 1.00 0.00 C ATOM 459 OD1 ASN A 32 -3.542 -2.849 4.266 1.00 0.00 O ATOM 460 ND2 ASN A 32 -4.959 -1.919 5.749 1.00 0.00 N ATOM 0 H ASN A 32 -6.024 0.659 2.128 1.00 0.00 H new ATOM 0 HA ASN A 32 -4.288 -1.650 1.745 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -3.677 -0.173 3.548 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -5.321 -0.102 4.152 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -4.837 -2.671 6.427 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -5.583 -1.140 5.959 1.00 0.00 H new ATOM 467 N ASN A 33 -7.403 -1.917 2.074 1.00 0.00 N ATOM 468 CA ASN A 33 -8.546 -2.800 2.228 1.00 0.00 C ATOM 469 C ASN A 33 -8.705 -3.647 0.963 1.00 0.00 C ATOM 470 O ASN A 33 -9.039 -4.828 1.041 1.00 0.00 O ATOM 471 CB ASN A 33 -9.836 -2.001 2.428 1.00 0.00 C ATOM 472 CG ASN A 33 -11.052 -2.928 2.478 1.00 0.00 C ATOM 473 OD1 ASN A 33 -11.149 -3.823 3.301 1.00 0.00 O ATOM 474 ND2 ASN A 33 -11.972 -2.664 1.555 1.00 0.00 N ATOM 0 H ASN A 33 -7.599 -1.049 1.575 1.00 0.00 H new ATOM 0 HA ASN A 33 -8.372 -3.428 3.102 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -9.773 -1.427 3.353 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -9.954 -1.284 1.615 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -12.822 -3.226 1.506 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -11.828 -1.899 0.896 1.00 0.00 H new ATOM 481 N ARG A 34 -8.460 -3.009 -0.172 1.00 0.00 N ATOM 482 CA ARG A 34 -8.572 -3.689 -1.451 1.00 0.00 C ATOM 483 C ARG A 34 -7.558 -4.832 -1.535 1.00 0.00 C ATOM 484 O ARG A 34 -7.777 -5.810 -2.249 1.00 0.00 O ATOM 485 CB ARG A 34 -8.336 -2.721 -2.612 1.00 0.00 C ATOM 486 CG ARG A 34 -9.254 -3.046 -3.792 1.00 0.00 C ATOM 487 CD ARG A 34 -8.881 -4.390 -4.423 1.00 0.00 C ATOM 488 NE ARG A 34 -9.387 -4.455 -5.811 1.00 0.00 N ATOM 489 CZ ARG A 34 -9.307 -5.543 -6.590 1.00 0.00 C ATOM 490 NH1 ARG A 34 -8.740 -6.663 -6.120 1.00 0.00 N ATOM 491 NH2 ARG A 34 -9.794 -5.511 -7.838 1.00 0.00 N ATOM 0 H ARG A 34 -8.184 -2.029 -0.232 1.00 0.00 H new ATOM 0 HA ARG A 34 -9.583 -4.089 -1.526 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -8.514 -1.698 -2.279 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -7.295 -2.776 -2.930 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -10.290 -3.074 -3.455 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -9.184 -2.257 -4.540 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -7.798 -4.517 -4.416 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -9.301 -5.206 -3.835 1.00 0.00 H new ATOM 0 HE ARG A 34 -9.824 -3.620 -6.200 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -8.370 -6.687 -5.170 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -8.679 -7.491 -6.712 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -10.226 -4.659 -8.195 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -9.733 -6.339 -8.431 1.00 0.00 H new ATOM 505 N GLY A 35 -6.469 -4.670 -0.797 1.00 0.00 N ATOM 506 CA GLY A 35 -5.421 -5.676 -0.779 1.00 0.00 C ATOM 507 C GLY A 35 -4.081 -5.080 -1.215 1.00 0.00 C ATOM 508 O GLY A 35 -3.622 -5.324 -2.330 1.00 0.00 O ATOM 0 H GLY A 35 -6.290 -3.857 -0.207 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.329 -6.092 0.224 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -5.690 -6.498 -1.442 1.00 0.00 H new ATOM 512 N CYS A 36 -3.492 -4.309 -0.313 1.00 0.00 N ATOM 513 CA CYS A 36 -2.214 -3.676 -0.590 1.00 0.00 C ATOM 514 C CYS A 36 -1.898 -2.710 0.554 1.00 0.00 C ATOM 515 O CYS A 36 -2.438 -2.844 1.651 1.00 0.00 O ATOM 516 CB CYS A 36 -2.215 -2.970 -1.948 1.00 0.00 C ATOM 517 SG CYS A 36 -0.874 -3.486 -3.081 1.00 0.00 S ATOM 0 H CYS A 36 -3.876 -4.108 0.610 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.435 -4.436 -0.649 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.173 -3.151 -2.435 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.139 -1.895 -1.783 1.00 0.00 H new ATOM 522 N CYS A 37 -1.024 -1.759 0.259 1.00 0.00 N ATOM 523 CA CYS A 37 -0.630 -0.772 1.250 1.00 0.00 C ATOM 524 C CYS A 37 -0.953 0.618 0.698 1.00 0.00 C ATOM 525 O CYS A 37 -0.947 0.825 -0.515 1.00 0.00 O ATOM 526 CB CYS A 37 0.847 -0.907 1.626 1.00 0.00 C ATOM 527 SG CYS A 37 1.188 -2.080 2.989 1.00 0.00 S ATOM 0 H CYS A 37 -0.578 -1.651 -0.652 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.189 -0.935 2.172 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.404 -1.224 0.745 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.227 0.075 1.907 1.00 0.00 H new ATOM 532 N PHE A 38 -1.227 1.535 1.614 1.00 0.00 N ATOM 533 CA PHE A 38 -1.552 2.899 1.235 1.00 0.00 C ATOM 534 C PHE A 38 -0.498 3.879 1.753 1.00 0.00 C ATOM 535 O PHE A 38 0.397 3.493 2.503 1.00 0.00 O ATOM 536 CB PHE A 38 -2.901 3.233 1.876 1.00 0.00 C ATOM 537 CG PHE A 38 -3.312 4.699 1.732 1.00 0.00 C ATOM 538 CD1 PHE A 38 -3.938 5.122 0.601 1.00 0.00 C ATOM 539 CD2 PHE A 38 -3.053 5.580 2.736 1.00 0.00 C ATOM 540 CE1 PHE A 38 -4.320 6.483 0.467 1.00 0.00 C ATOM 541 CE2 PHE A 38 -3.435 6.941 2.602 1.00 0.00 C ATOM 542 CZ PHE A 38 -4.060 7.364 1.471 1.00 0.00 C ATOM 0 H PHE A 38 -1.231 1.360 2.619 1.00 0.00 H new ATOM 0 HA PHE A 38 -1.585 2.984 0.149 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.670 2.605 1.427 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -2.861 2.980 2.935 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -4.145 4.422 -0.195 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.557 5.244 3.635 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -4.817 6.819 -0.431 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -3.229 7.640 3.399 1.00 0.00 H new ATOM 0 HZ PHE A 38 -4.350 8.399 1.369 1.00 0.00 H new ATOM 552 N ASP A 39 -0.639 5.127 1.333 1.00 0.00 N ATOM 553 CA ASP A 39 0.290 6.165 1.746 1.00 0.00 C ATOM 554 C ASP A 39 -0.114 7.492 1.100 1.00 0.00 C ATOM 555 O ASP A 39 -0.576 7.516 -0.040 1.00 0.00 O ATOM 556 CB ASP A 39 1.716 5.837 1.300 1.00 0.00 C ATOM 557 CG ASP A 39 2.766 6.890 1.662 1.00 0.00 C ATOM 558 OD1 ASP A 39 3.131 6.941 2.856 1.00 0.00 O ATOM 559 OD2 ASP A 39 3.179 7.621 0.735 1.00 0.00 O ATOM 0 H ASP A 39 -1.383 5.443 0.711 1.00 0.00 H new ATOM 0 HA ASP A 39 0.259 6.232 2.833 1.00 0.00 H new ATOM 0 HB2 ASP A 39 2.010 4.886 1.744 1.00 0.00 H new ATOM 0 HB3 ASP A 39 1.720 5.699 0.219 1.00 0.00 H new ATOM 564 N SER A 40 0.076 8.564 1.855 1.00 0.00 N ATOM 565 CA SER A 40 -0.263 9.891 1.370 1.00 0.00 C ATOM 566 C SER A 40 0.883 10.862 1.661 1.00 0.00 C ATOM 567 O SER A 40 0.698 12.078 1.611 1.00 0.00 O ATOM 568 CB SER A 40 -1.560 10.395 2.005 1.00 0.00 C ATOM 569 OG SER A 40 -1.407 10.656 3.397 1.00 0.00 O ATOM 0 H SER A 40 0.461 8.541 2.799 1.00 0.00 H new ATOM 0 HA SER A 40 -0.417 9.833 0.293 1.00 0.00 H new ATOM 0 HB2 SER A 40 -1.882 11.305 1.499 1.00 0.00 H new ATOM 0 HB3 SER A 40 -2.346 9.654 1.859 1.00 0.00 H new ATOM 0 HG SER A 40 -2.257 10.977 3.765 1.00 0.00 H new ATOM 575 N ARG A 41 2.040 10.290 1.958 1.00 0.00 N ATOM 576 CA ARG A 41 3.216 11.091 2.256 1.00 0.00 C ATOM 577 C ARG A 41 3.537 12.021 1.085 1.00 0.00 C ATOM 578 O ARG A 41 3.695 13.226 1.269 1.00 0.00 O ATOM 579 CB ARG A 41 4.429 10.203 2.541 1.00 0.00 C ATOM 580 CG ARG A 41 5.310 10.812 3.633 1.00 0.00 C ATOM 581 CD ARG A 41 6.541 11.491 3.029 1.00 0.00 C ATOM 582 NE ARG A 41 7.320 12.165 4.092 1.00 0.00 N ATOM 583 CZ ARG A 41 8.241 13.111 3.863 1.00 0.00 C ATOM 584 NH1 ARG A 41 8.505 13.500 2.608 1.00 0.00 N ATOM 585 NH2 ARG A 41 8.900 13.667 4.889 1.00 0.00 N ATOM 0 H ARG A 41 2.189 9.282 1.999 1.00 0.00 H new ATOM 0 HA ARG A 41 2.997 11.684 3.144 1.00 0.00 H new ATOM 0 HB2 ARG A 41 4.095 9.212 2.849 1.00 0.00 H new ATOM 0 HB3 ARG A 41 5.012 10.073 1.629 1.00 0.00 H new ATOM 0 HG2 ARG A 41 4.734 11.538 4.207 1.00 0.00 H new ATOM 0 HG3 ARG A 41 5.624 10.033 4.328 1.00 0.00 H new ATOM 0 HD2 ARG A 41 7.163 10.752 2.524 1.00 0.00 H new ATOM 0 HD3 ARG A 41 6.234 12.217 2.276 1.00 0.00 H new ATOM 0 HE ARG A 41 7.145 11.892 5.059 1.00 0.00 H new ATOM 0 HH11 ARG A 41 8.005 13.076 1.827 1.00 0.00 H new ATOM 0 HH12 ARG A 41 9.206 14.220 2.434 1.00 0.00 H new ATOM 0 HH21 ARG A 41 8.701 13.370 5.844 1.00 0.00 H new ATOM 0 HH22 ARG A 41 9.601 14.387 4.715 1.00 0.00 H new ATOM 599 N ILE A 42 3.623 11.425 -0.096 1.00 0.00 N ATOM 600 CA ILE A 42 3.922 12.184 -1.298 1.00 0.00 C ATOM 601 C ILE A 42 3.119 11.615 -2.469 1.00 0.00 C ATOM 602 O ILE A 42 3.050 10.400 -2.647 1.00 0.00 O ATOM 603 CB ILE A 42 5.431 12.221 -1.547 1.00 0.00 C ATOM 604 CG1 ILE A 42 6.129 11.046 -0.859 1.00 0.00 C ATOM 605 CG2 ILE A 42 6.024 13.566 -1.126 1.00 0.00 C ATOM 606 CD1 ILE A 42 5.619 9.710 -1.403 1.00 0.00 C ATOM 0 H ILE A 42 3.491 10.425 -0.245 1.00 0.00 H new ATOM 0 HA ILE A 42 3.617 13.223 -1.178 1.00 0.00 H new ATOM 0 HB ILE A 42 5.603 12.115 -2.618 1.00 0.00 H new ATOM 0 HG12 ILE A 42 7.206 11.118 -1.012 1.00 0.00 H new ATOM 0 HG13 ILE A 42 5.956 11.095 0.216 1.00 0.00 H new ATOM 0 HG21 ILE A 42 7.098 13.565 -1.314 1.00 0.00 H new ATOM 0 HG22 ILE A 42 5.556 14.366 -1.700 1.00 0.00 H new ATOM 0 HG23 ILE A 42 5.842 13.727 -0.064 1.00 0.00 H new ATOM 0 HD11 ILE A 42 6.131 8.892 -0.897 1.00 0.00 H new ATOM 0 HD12 ILE A 42 4.546 9.631 -1.226 1.00 0.00 H new ATOM 0 HD13 ILE A 42 5.815 9.654 -2.474 1.00 0.00 H new ATOM 618 N PRO A 43 2.515 12.545 -3.257 1.00 0.00 N ATOM 619 CA PRO A 43 1.719 12.148 -4.406 1.00 0.00 C ATOM 620 C PRO A 43 2.613 11.696 -5.563 1.00 0.00 C ATOM 621 O PRO A 43 2.278 10.755 -6.280 1.00 0.00 O ATOM 622 CB PRO A 43 0.881 13.370 -4.745 1.00 0.00 C ATOM 623 CG PRO A 43 1.570 14.547 -4.073 1.00 0.00 C ATOM 624 CD PRO A 43 2.574 13.992 -3.077 1.00 0.00 C ATOM 0 HA PRO A 43 1.081 11.289 -4.199 1.00 0.00 H new ATOM 0 HB2 PRO A 43 0.822 13.516 -5.824 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -0.140 13.256 -4.382 1.00 0.00 H new ATOM 0 HG2 PRO A 43 2.071 15.170 -4.814 1.00 0.00 H new ATOM 0 HG3 PRO A 43 0.840 15.179 -3.567 1.00 0.00 H new ATOM 0 HD2 PRO A 43 3.576 14.374 -3.271 1.00 0.00 H new ATOM 0 HD3 PRO A 43 2.317 14.275 -2.056 1.00 0.00 H new ATOM 632 N GLY A 44 3.733 12.390 -5.709 1.00 0.00 N ATOM 633 CA GLY A 44 4.677 12.072 -6.766 1.00 0.00 C ATOM 634 C GLY A 44 4.855 10.559 -6.907 1.00 0.00 C ATOM 635 O GLY A 44 5.120 10.060 -7.999 1.00 0.00 O ATOM 0 H GLY A 44 4.007 13.171 -5.113 1.00 0.00 H new ATOM 0 HA2 GLY A 44 4.326 12.490 -7.710 1.00 0.00 H new ATOM 0 HA3 GLY A 44 5.639 12.536 -6.550 1.00 0.00 H new ATOM 639 N VAL A 45 4.700 9.870 -5.785 1.00 0.00 N ATOM 640 CA VAL A 45 4.840 8.424 -5.769 1.00 0.00 C ATOM 641 C VAL A 45 3.452 7.782 -5.717 1.00 0.00 C ATOM 642 O VAL A 45 2.452 8.473 -5.531 1.00 0.00 O ATOM 643 CB VAL A 45 5.740 7.998 -4.607 1.00 0.00 C ATOM 644 CG1 VAL A 45 6.717 9.114 -4.233 1.00 0.00 C ATOM 645 CG2 VAL A 45 4.907 7.570 -3.397 1.00 0.00 C ATOM 0 H VAL A 45 4.479 10.287 -4.881 1.00 0.00 H new ATOM 0 HA VAL A 45 5.325 8.077 -6.682 1.00 0.00 H new ATOM 0 HB VAL A 45 6.324 7.137 -4.933 1.00 0.00 H new ATOM 0 HG11 VAL A 45 7.345 8.785 -3.405 1.00 0.00 H new ATOM 0 HG12 VAL A 45 7.344 9.351 -5.092 1.00 0.00 H new ATOM 0 HG13 VAL A 45 6.159 10.002 -3.935 1.00 0.00 H new ATOM 0 HG21 VAL A 45 5.571 7.272 -2.585 1.00 0.00 H new ATOM 0 HG22 VAL A 45 4.285 8.404 -3.070 1.00 0.00 H new ATOM 0 HG23 VAL A 45 4.271 6.729 -3.672 1.00 0.00 H new ATOM 655 N PRO A 46 3.436 6.434 -5.889 1.00 0.00 N ATOM 656 CA PRO A 46 2.187 5.691 -5.864 1.00 0.00 C ATOM 657 C PRO A 46 1.662 5.550 -4.433 1.00 0.00 C ATOM 658 O PRO A 46 2.019 4.607 -3.728 1.00 0.00 O ATOM 659 CB PRO A 46 2.510 4.355 -6.512 1.00 0.00 C ATOM 660 CG PRO A 46 4.023 4.219 -6.455 1.00 0.00 C ATOM 661 CD PRO A 46 4.601 5.583 -6.112 1.00 0.00 C ATOM 0 HA PRO A 46 1.386 6.197 -6.404 1.00 0.00 H new ATOM 0 HB2 PRO A 46 2.024 3.536 -5.982 1.00 0.00 H new ATOM 0 HB3 PRO A 46 2.154 4.324 -7.542 1.00 0.00 H new ATOM 0 HG2 PRO A 46 4.312 3.482 -5.705 1.00 0.00 H new ATOM 0 HG3 PRO A 46 4.411 3.869 -7.412 1.00 0.00 H new ATOM 0 HD2 PRO A 46 5.231 5.534 -5.224 1.00 0.00 H new ATOM 0 HD3 PRO A 46 5.221 5.965 -6.923 1.00 0.00 H new ATOM 669 N TRP A 47 0.824 6.500 -4.048 1.00 0.00 N ATOM 670 CA TRP A 47 0.246 6.494 -2.715 1.00 0.00 C ATOM 671 C TRP A 47 0.027 5.037 -2.302 1.00 0.00 C ATOM 672 O TRP A 47 0.476 4.615 -1.237 1.00 0.00 O ATOM 673 CB TRP A 47 -1.035 7.328 -2.668 1.00 0.00 C ATOM 674 CG TRP A 47 -0.805 8.804 -2.341 1.00 0.00 C ATOM 675 CD1 TRP A 47 0.283 9.545 -2.592 1.00 0.00 C ATOM 676 CD2 TRP A 47 -1.734 9.695 -1.688 1.00 0.00 C ATOM 677 NE1 TRP A 47 0.124 10.843 -2.150 1.00 0.00 N ATOM 678 CE2 TRP A 47 -1.142 10.937 -1.583 1.00 0.00 C ATOM 679 CE3 TRP A 47 -3.033 9.459 -1.202 1.00 0.00 C ATOM 680 CZ2 TRP A 47 -1.773 12.041 -0.996 1.00 0.00 C ATOM 681 CZ3 TRP A 47 -3.650 10.572 -0.618 1.00 0.00 C ATOM 682 CH2 TRP A 47 -3.067 11.829 -0.505 1.00 0.00 C ATOM 0 H TRP A 47 0.531 7.280 -4.636 1.00 0.00 H new ATOM 0 HA TRP A 47 0.922 6.961 -1.999 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -1.540 7.254 -3.631 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -1.707 6.902 -1.923 1.00 0.00 H new ATOM 0 HD1 TRP A 47 1.172 9.173 -3.079 1.00 0.00 H new ATOM 0 HE1 TRP A 47 0.809 11.595 -2.225 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -3.516 8.496 -1.274 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -1.288 13.003 -0.926 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -4.649 10.445 -0.228 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -3.610 12.639 -0.040 1.00 0.00 H new ATOM 693 N CYS A 48 -0.663 4.307 -3.166 1.00 0.00 N ATOM 694 CA CYS A 48 -0.947 2.907 -2.905 1.00 0.00 C ATOM 695 C CYS A 48 0.141 2.063 -3.571 1.00 0.00 C ATOM 696 O CYS A 48 0.218 1.999 -4.797 1.00 0.00 O ATOM 697 CB CYS A 48 -2.347 2.515 -3.383 1.00 0.00 C ATOM 698 SG CYS A 48 -3.033 1.011 -2.597 1.00 0.00 S ATOM 0 H CYS A 48 -1.034 4.660 -4.048 1.00 0.00 H new ATOM 0 HA CYS A 48 -0.938 2.726 -1.830 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -3.026 3.347 -3.196 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -2.318 2.363 -4.462 1.00 0.00 H new ATOM 703 N PHE A 49 0.955 1.436 -2.735 1.00 0.00 N ATOM 704 CA PHE A 49 2.036 0.599 -3.228 1.00 0.00 C ATOM 705 C PHE A 49 2.050 -0.754 -2.515 1.00 0.00 C ATOM 706 O PHE A 49 1.458 -0.904 -1.447 1.00 0.00 O ATOM 707 CB PHE A 49 3.343 1.334 -2.928 1.00 0.00 C ATOM 708 CG PHE A 49 3.428 1.899 -1.508 1.00 0.00 C ATOM 709 CD1 PHE A 49 3.562 1.058 -0.448 1.00 0.00 C ATOM 710 CD2 PHE A 49 3.369 3.243 -1.307 1.00 0.00 C ATOM 711 CE1 PHE A 49 3.640 1.582 0.869 1.00 0.00 C ATOM 712 CE2 PHE A 49 3.448 3.768 0.010 1.00 0.00 C ATOM 713 CZ PHE A 49 3.582 2.926 1.070 1.00 0.00 C ATOM 0 H PHE A 49 0.888 1.491 -1.719 1.00 0.00 H new ATOM 0 HA PHE A 49 1.908 0.416 -4.295 1.00 0.00 H new ATOM 0 HB2 PHE A 49 4.177 0.650 -3.086 1.00 0.00 H new ATOM 0 HB3 PHE A 49 3.460 2.150 -3.640 1.00 0.00 H new ATOM 0 HD1 PHE A 49 3.609 -0.009 -0.608 1.00 0.00 H new ATOM 0 HD2 PHE A 49 3.262 3.911 -2.149 1.00 0.00 H new ATOM 0 HE1 PHE A 49 3.745 0.914 1.711 1.00 0.00 H new ATOM 0 HE2 PHE A 49 3.402 4.835 0.170 1.00 0.00 H new ATOM 0 HZ PHE A 49 3.642 3.325 2.072 1.00 0.00 H new ATOM 723 N LYS A 50 2.732 -1.707 -3.135 1.00 0.00 N ATOM 724 CA LYS A 50 2.830 -3.043 -2.573 1.00 0.00 C ATOM 725 C LYS A 50 3.592 -2.979 -1.247 1.00 0.00 C ATOM 726 O LYS A 50 4.270 -1.993 -0.964 1.00 0.00 O ATOM 727 CB LYS A 50 3.445 -4.007 -3.589 1.00 0.00 C ATOM 728 CG LYS A 50 2.481 -4.271 -4.748 1.00 0.00 C ATOM 729 CD LYS A 50 2.442 -5.759 -5.101 1.00 0.00 C ATOM 730 CE LYS A 50 2.605 -5.969 -6.608 1.00 0.00 C ATOM 731 NZ LYS A 50 1.632 -6.970 -7.100 1.00 0.00 N ATOM 0 H LYS A 50 3.222 -1.580 -4.021 1.00 0.00 H new ATOM 0 HA LYS A 50 1.838 -3.438 -2.353 1.00 0.00 H new ATOM 0 HB2 LYS A 50 4.376 -3.590 -3.973 1.00 0.00 H new ATOM 0 HB3 LYS A 50 3.695 -4.947 -3.098 1.00 0.00 H new ATOM 0 HG2 LYS A 50 1.481 -3.931 -4.478 1.00 0.00 H new ATOM 0 HG3 LYS A 50 2.789 -3.695 -5.620 1.00 0.00 H new ATOM 0 HD2 LYS A 50 3.236 -6.284 -4.569 1.00 0.00 H new ATOM 0 HD3 LYS A 50 1.497 -6.190 -4.770 1.00 0.00 H new ATOM 0 HE2 LYS A 50 2.459 -5.024 -7.131 1.00 0.00 H new ATOM 0 HE3 LYS A 50 3.620 -6.301 -6.827 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 1.756 -7.101 -8.124 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 1.790 -7.876 -6.614 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 0.665 -6.638 -6.908 1.00 0.00 H new ATOM 745 N PRO A 51 3.450 -4.072 -0.450 1.00 0.00 N ATOM 746 CA PRO A 51 4.116 -4.149 0.839 1.00 0.00 C ATOM 747 C PRO A 51 5.611 -4.425 0.668 1.00 0.00 C ATOM 748 O PRO A 51 5.998 -5.477 0.160 1.00 0.00 O ATOM 749 CB PRO A 51 3.391 -5.253 1.591 1.00 0.00 C ATOM 750 CG PRO A 51 2.657 -6.063 0.536 1.00 0.00 C ATOM 751 CD PRO A 51 2.655 -5.258 -0.753 1.00 0.00 C ATOM 0 HA PRO A 51 4.070 -3.211 1.393 1.00 0.00 H new ATOM 0 HB2 PRO A 51 4.094 -5.877 2.143 1.00 0.00 H new ATOM 0 HB3 PRO A 51 2.694 -4.837 2.319 1.00 0.00 H new ATOM 0 HG2 PRO A 51 3.147 -7.025 0.384 1.00 0.00 H new ATOM 0 HG3 PRO A 51 1.637 -6.272 0.857 1.00 0.00 H new ATOM 0 HD2 PRO A 51 3.089 -5.826 -1.576 1.00 0.00 H new ATOM 0 HD3 PRO A 51 1.641 -4.990 -1.051 1.00 0.00 H new ATOM 759 N LEU A 52 6.412 -3.462 1.100 1.00 0.00 N ATOM 760 CA LEU A 52 7.856 -3.589 1.001 1.00 0.00 C ATOM 761 C LEU A 52 8.248 -5.057 1.174 1.00 0.00 C ATOM 762 O LEU A 52 7.774 -5.726 2.091 1.00 0.00 O ATOM 763 CB LEU A 52 8.546 -2.647 1.991 1.00 0.00 C ATOM 764 CG LEU A 52 10.065 -2.785 2.100 1.00 0.00 C ATOM 765 CD1 LEU A 52 10.654 -1.681 2.980 1.00 0.00 C ATOM 766 CD2 LEU A 52 10.456 -4.180 2.593 1.00 0.00 C ATOM 0 H LEU A 52 6.088 -2.590 1.519 1.00 0.00 H new ATOM 0 HA LEU A 52 8.198 -3.282 0.013 1.00 0.00 H new ATOM 0 HB2 LEU A 52 8.314 -1.620 1.707 1.00 0.00 H new ATOM 0 HB3 LEU A 52 8.114 -2.810 2.979 1.00 0.00 H new ATOM 0 HG LEU A 52 10.491 -2.665 1.104 1.00 0.00 H new ATOM 0 HD11 LEU A 52 11.736 -1.802 3.041 1.00 0.00 H new ATOM 0 HD12 LEU A 52 10.422 -0.708 2.547 1.00 0.00 H new ATOM 0 HD13 LEU A 52 10.225 -1.745 3.980 1.00 0.00 H new ATOM 0 HD21 LEU A 52 11.542 -4.251 2.661 1.00 0.00 H new ATOM 0 HD22 LEU A 52 10.018 -4.354 3.576 1.00 0.00 H new ATOM 0 HD23 LEU A 52 10.087 -4.930 1.893 1.00 0.00 H new ATOM 778 N GLN A 53 9.111 -5.516 0.279 1.00 0.00 N ATOM 779 CA GLN A 53 9.573 -6.893 0.322 1.00 0.00 C ATOM 780 C GLN A 53 10.369 -7.147 1.603 1.00 0.00 C ATOM 781 O GLN A 53 11.596 -7.231 1.570 1.00 0.00 O ATOM 782 CB GLN A 53 10.405 -7.231 -0.917 1.00 0.00 C ATOM 783 CG GLN A 53 11.561 -6.242 -1.087 1.00 0.00 C ATOM 784 CD GLN A 53 11.260 -5.232 -2.196 1.00 0.00 C ATOM 785 OE1 GLN A 53 11.154 -5.568 -3.364 1.00 0.00 O ATOM 786 NE2 GLN A 53 11.130 -3.980 -1.767 1.00 0.00 N ATOM 0 H GLN A 53 9.502 -4.958 -0.480 1.00 0.00 H new ATOM 0 HA GLN A 53 8.702 -7.548 0.324 1.00 0.00 H new ATOM 0 HB2 GLN A 53 10.798 -8.244 -0.831 1.00 0.00 H new ATOM 0 HB3 GLN A 53 9.770 -7.210 -1.803 1.00 0.00 H new ATOM 0 HG2 GLN A 53 11.735 -5.716 -0.148 1.00 0.00 H new ATOM 0 HG3 GLN A 53 12.477 -6.784 -1.323 1.00 0.00 H new ATOM 0 HE21 GLN A 53 11.231 -3.768 -0.774 1.00 0.00 H new ATOM 0 HE22 GLN A 53 10.929 -3.232 -2.431 1.00 0.00 H new