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= -2 K(o=-2,f=-1.2!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot -151:sc= 0.389 USER MOD Single : A 25 HIS : no HD1:sc= -8.23! C(o=-8.2!,f=-6.4!) USER MOD Single : A 27 THR OG1 : rot 142:sc= -0.453 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= -10.6! C(o=-11!,f=-12!) USER MOD Single : A 33 ASN : amide:sc= -0.738 K(o=-0.74,f=-3.2!) 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= -1.24 X(o=-1.2,f=-0.9) USER MOD ----------------------------------------------------------------- ATOM 129 N GLN A 10 5.460 -3.202 6.436 1.00 0.00 N ATOM 130 CA GLN A 10 4.933 -3.600 5.141 1.00 0.00 C ATOM 131 C GLN A 10 4.849 -2.391 4.208 1.00 0.00 C ATOM 132 O GLN A 10 5.143 -2.499 3.018 1.00 0.00 O ATOM 133 CB GLN A 10 3.567 -4.274 5.289 1.00 0.00 C ATOM 134 CG GLN A 10 2.713 -3.558 6.338 1.00 0.00 C ATOM 135 CD GLN A 10 1.227 -3.859 6.133 1.00 0.00 C ATOM 136 OE1 GLN A 10 0.432 -2.995 5.803 1.00 0.00 O ATOM 137 NE2 GLN A 10 0.898 -5.130 6.346 1.00 0.00 N ATOM 0 HA GLN A 10 5.615 -4.327 4.701 1.00 0.00 H new ATOM 0 HB2 GLN A 10 3.050 -4.270 4.330 1.00 0.00 H new ATOM 0 HB3 GLN A 10 3.701 -5.317 5.575 1.00 0.00 H new ATOM 0 HG2 GLN A 10 3.017 -3.873 7.336 1.00 0.00 H new ATOM 0 HG3 GLN A 10 2.882 -2.483 6.277 1.00 0.00 H new ATOM 0 HE21 GLN A 10 1.614 -5.803 6.621 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -0.070 -5.432 6.235 1.00 0.00 H new ATOM 146 N CYS A 11 4.446 -1.266 4.782 1.00 0.00 N ATOM 147 CA CYS A 11 4.320 -0.038 4.016 1.00 0.00 C ATOM 148 C CYS A 11 5.346 0.966 4.546 1.00 0.00 C ATOM 149 O CYS A 11 5.019 2.130 4.774 1.00 0.00 O ATOM 150 CB CYS A 11 2.896 0.518 4.070 1.00 0.00 C ATOM 151 SG CYS A 11 1.626 -0.676 4.627 1.00 0.00 S ATOM 0 H CYS A 11 4.203 -1.180 5.769 1.00 0.00 H new ATOM 0 HA CYS A 11 4.521 -0.240 2.964 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.882 1.379 4.738 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.624 0.880 3.078 1.00 0.00 H new ATOM 156 N ALA A 12 6.564 0.479 4.727 1.00 0.00 N ATOM 157 CA ALA A 12 7.640 1.319 5.226 1.00 0.00 C ATOM 158 C ALA A 12 8.647 1.571 4.103 1.00 0.00 C ATOM 159 O ALA A 12 9.856 1.541 4.330 1.00 0.00 O ATOM 160 CB ALA A 12 8.281 0.657 6.448 1.00 0.00 C ATOM 0 H ALA A 12 6.830 -0.487 4.537 1.00 0.00 H new ATOM 0 HA ALA A 12 7.254 2.287 5.546 1.00 0.00 H new ATOM 0 HB1 ALA A 12 9.088 1.287 6.822 1.00 0.00 H new ATOM 0 HB2 ALA A 12 7.530 0.528 7.228 1.00 0.00 H new ATOM 0 HB3 ALA A 12 8.682 -0.317 6.166 1.00 0.00 H new ATOM 166 N VAL A 13 8.113 1.814 2.915 1.00 0.00 N ATOM 167 CA VAL A 13 8.951 2.070 1.756 1.00 0.00 C ATOM 168 C VAL A 13 9.337 3.550 1.729 1.00 0.00 C ATOM 169 O VAL A 13 8.561 4.406 2.151 1.00 0.00 O ATOM 170 CB VAL A 13 8.235 1.616 0.482 1.00 0.00 C ATOM 171 CG1 VAL A 13 9.219 0.981 -0.502 1.00 0.00 C ATOM 172 CG2 VAL A 13 7.090 0.656 0.810 1.00 0.00 C ATOM 0 H VAL A 13 7.110 1.839 2.730 1.00 0.00 H new ATOM 0 HA VAL A 13 9.874 1.494 1.817 1.00 0.00 H new ATOM 0 HB VAL A 13 7.806 2.497 0.005 1.00 0.00 H new ATOM 0 HG11 VAL A 13 8.685 0.667 -1.399 1.00 0.00 H new ATOM 0 HG12 VAL A 13 9.985 1.709 -0.772 1.00 0.00 H new ATOM 0 HG13 VAL A 13 9.690 0.114 -0.038 1.00 0.00 H new ATOM 0 HG21 VAL A 13 6.598 0.348 -0.112 1.00 0.00 H new ATOM 0 HG22 VAL A 13 7.486 -0.222 1.320 1.00 0.00 H new ATOM 0 HG23 VAL A 13 6.369 1.157 1.456 1.00 0.00 H new ATOM 182 N PRO A 14 10.568 3.814 1.215 1.00 0.00 N ATOM 183 CA PRO A 14 11.067 5.176 1.128 1.00 0.00 C ATOM 184 C PRO A 14 10.390 5.935 -0.015 1.00 0.00 C ATOM 185 O PRO A 14 10.737 7.082 -0.294 1.00 0.00 O ATOM 186 CB PRO A 14 12.569 5.033 0.938 1.00 0.00 C ATOM 187 CG PRO A 14 12.795 3.608 0.462 1.00 0.00 C ATOM 188 CD PRO A 14 11.515 2.826 0.705 1.00 0.00 C ATOM 0 HA PRO A 14 10.846 5.763 2.019 1.00 0.00 H new ATOM 0 HB2 PRO A 14 12.941 5.752 0.208 1.00 0.00 H new ATOM 0 HB3 PRO A 14 13.100 5.222 1.871 1.00 0.00 H new ATOM 0 HG2 PRO A 14 13.054 3.596 -0.597 1.00 0.00 H new ATOM 0 HG3 PRO A 14 13.627 3.154 0.999 1.00 0.00 H new ATOM 0 HD2 PRO A 14 11.151 2.366 -0.214 1.00 0.00 H new ATOM 0 HD3 PRO A 14 11.673 2.021 1.423 1.00 0.00 H new ATOM 196 N ALA A 15 9.436 5.266 -0.644 1.00 0.00 N ATOM 197 CA ALA A 15 8.706 5.863 -1.750 1.00 0.00 C ATOM 198 C ALA A 15 9.489 5.649 -3.047 1.00 0.00 C ATOM 199 O ALA A 15 8.940 5.791 -4.138 1.00 0.00 O ATOM 200 CB ALA A 15 8.458 7.344 -1.456 1.00 0.00 C ATOM 0 H ALA A 15 9.151 4.315 -0.409 1.00 0.00 H new ATOM 0 HA ALA A 15 7.733 5.386 -1.870 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.911 7.793 -2.285 1.00 0.00 H new ATOM 0 HB2 ALA A 15 7.874 7.440 -0.541 1.00 0.00 H new ATOM 0 HB3 ALA A 15 9.413 7.855 -1.333 1.00 0.00 H new ATOM 206 N LYS A 16 10.760 5.312 -2.884 1.00 0.00 N ATOM 207 CA LYS A 16 11.624 5.077 -4.028 1.00 0.00 C ATOM 208 C LYS A 16 11.662 3.578 -4.334 1.00 0.00 C ATOM 209 O LYS A 16 12.462 3.128 -5.153 1.00 0.00 O ATOM 210 CB LYS A 16 13.005 5.691 -3.792 1.00 0.00 C ATOM 211 CG LYS A 16 13.676 5.076 -2.562 1.00 0.00 C ATOM 212 CD LYS A 16 13.972 3.591 -2.784 1.00 0.00 C ATOM 213 CE LYS A 16 15.167 3.139 -1.942 1.00 0.00 C ATOM 214 NZ LYS A 16 16.132 2.387 -2.775 1.00 0.00 N ATOM 0 H LYS A 16 11.212 5.196 -1.977 1.00 0.00 H new ATOM 0 HA LYS A 16 11.227 5.574 -4.913 1.00 0.00 H new ATOM 0 HB2 LYS A 16 13.632 5.533 -4.670 1.00 0.00 H new ATOM 0 HB3 LYS A 16 12.910 6.769 -3.658 1.00 0.00 H new ATOM 0 HG2 LYS A 16 14.603 5.607 -2.345 1.00 0.00 H new ATOM 0 HG3 LYS A 16 13.030 5.196 -1.693 1.00 0.00 H new ATOM 0 HD2 LYS A 16 13.095 2.999 -2.524 1.00 0.00 H new ATOM 0 HD3 LYS A 16 14.177 3.411 -3.839 1.00 0.00 H new ATOM 0 HE2 LYS A 16 15.657 4.007 -1.500 1.00 0.00 H new ATOM 0 HE3 LYS A 16 14.823 2.513 -1.118 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 16.937 2.087 -2.189 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 15.665 1.549 -3.176 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 16.473 2.996 -3.546 1.00 0.00 H new ATOM 228 N ASP A 17 10.787 2.847 -3.660 1.00 0.00 N ATOM 229 CA ASP A 17 10.710 1.408 -3.849 1.00 0.00 C ATOM 230 C ASP A 17 9.245 0.996 -4.006 1.00 0.00 C ATOM 231 O ASP A 17 8.907 -0.177 -3.854 1.00 0.00 O ATOM 232 CB ASP A 17 11.285 0.662 -2.643 1.00 0.00 C ATOM 233 CG ASP A 17 12.514 -0.199 -2.941 1.00 0.00 C ATOM 234 OD1 ASP A 17 12.429 -0.997 -3.900 1.00 0.00 O ATOM 235 OD2 ASP A 17 13.510 -0.041 -2.204 1.00 0.00 O ATOM 0 H ASP A 17 10.125 3.224 -2.982 1.00 0.00 H new ATOM 0 HA ASP A 17 11.287 1.154 -4.738 1.00 0.00 H new ATOM 0 HB2 ASP A 17 11.548 1.390 -1.876 1.00 0.00 H new ATOM 0 HB3 ASP A 17 10.506 0.025 -2.224 1.00 0.00 H new ATOM 240 N ARG A 18 8.415 1.983 -4.307 1.00 0.00 N ATOM 241 CA ARG A 18 6.994 1.738 -4.486 1.00 0.00 C ATOM 242 C ARG A 18 6.736 1.070 -5.838 1.00 0.00 C ATOM 243 O ARG A 18 6.963 1.673 -6.886 1.00 0.00 O ATOM 244 CB ARG A 18 6.196 3.041 -4.409 1.00 0.00 C ATOM 245 CG ARG A 18 6.671 3.907 -3.240 1.00 0.00 C ATOM 246 CD ARG A 18 6.362 3.236 -1.900 1.00 0.00 C ATOM 247 NE ARG A 18 6.356 4.246 -0.818 1.00 0.00 N ATOM 248 CZ ARG A 18 5.505 5.279 -0.759 1.00 0.00 C ATOM 249 NH1 ARG A 18 4.586 5.446 -1.719 1.00 0.00 N ATOM 250 NH2 ARG A 18 5.574 6.146 0.260 1.00 0.00 N ATOM 0 H ARG A 18 8.699 2.955 -4.432 1.00 0.00 H new ATOM 0 HA ARG A 18 6.668 1.077 -3.682 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.304 3.593 -5.343 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.136 2.816 -4.292 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.744 4.082 -3.325 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.185 4.882 -3.284 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.394 2.737 -1.948 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.106 2.468 -1.688 1.00 0.00 H new ATOM 0 HE ARG A 18 7.043 4.149 -0.070 1.00 0.00 H new ATOM 0 HH11 ARG A 18 4.534 4.787 -2.495 1.00 0.00 H new ATOM 0 HH12 ARG A 18 3.938 6.233 -1.674 1.00 0.00 H new ATOM 0 HH21 ARG A 18 6.274 6.020 0.991 1.00 0.00 H new ATOM 0 HH22 ARG A 18 4.926 6.933 0.305 1.00 0.00 H new ATOM 264 N VAL A 19 6.266 -0.167 -5.771 1.00 0.00 N ATOM 265 CA VAL A 19 5.976 -0.924 -6.977 1.00 0.00 C ATOM 266 C VAL A 19 4.615 -0.493 -7.528 1.00 0.00 C ATOM 267 O VAL A 19 4.224 -0.907 -8.619 1.00 0.00 O ATOM 268 CB VAL A 19 6.055 -2.424 -6.685 1.00 0.00 C ATOM 269 CG1 VAL A 19 6.305 -3.219 -7.968 1.00 0.00 C ATOM 270 CG2 VAL A 19 7.128 -2.723 -5.636 1.00 0.00 C ATOM 0 H VAL A 19 6.079 -0.664 -4.900 1.00 0.00 H new ATOM 0 HA VAL A 19 6.720 -0.717 -7.747 1.00 0.00 H new ATOM 0 HB VAL A 19 5.094 -2.738 -6.278 1.00 0.00 H new ATOM 0 HG11 VAL A 19 6.357 -4.282 -7.733 1.00 0.00 H new ATOM 0 HG12 VAL A 19 5.490 -3.042 -8.670 1.00 0.00 H new ATOM 0 HG13 VAL A 19 7.246 -2.900 -8.416 1.00 0.00 H new ATOM 0 HG21 VAL A 19 7.163 -3.796 -5.447 1.00 0.00 H new ATOM 0 HG22 VAL A 19 8.098 -2.387 -6.002 1.00 0.00 H new ATOM 0 HG23 VAL A 19 6.888 -2.199 -4.711 1.00 0.00 H new ATOM 280 N ASP A 20 3.932 0.333 -6.750 1.00 0.00 N ATOM 281 CA ASP A 20 2.623 0.825 -7.148 1.00 0.00 C ATOM 282 C ASP A 20 1.682 -0.362 -7.366 1.00 0.00 C ATOM 283 O ASP A 20 1.918 -1.192 -8.243 1.00 0.00 O ATOM 284 CB ASP A 20 2.705 1.611 -8.457 1.00 0.00 C ATOM 285 CG ASP A 20 1.364 1.839 -9.159 1.00 0.00 C ATOM 286 OD1 ASP A 20 0.361 1.992 -8.430 1.00 0.00 O ATOM 287 OD2 ASP A 20 1.374 1.856 -10.409 1.00 0.00 O ATOM 0 H ASP A 20 4.260 0.674 -5.846 1.00 0.00 H new ATOM 0 HA ASP A 20 2.253 1.479 -6.358 1.00 0.00 H new ATOM 0 HB2 ASP A 20 3.161 2.580 -8.254 1.00 0.00 H new ATOM 0 HB3 ASP A 20 3.370 1.082 -9.140 1.00 0.00 H new ATOM 292 N CYS A 21 0.636 -0.404 -6.555 1.00 0.00 N ATOM 293 CA CYS A 21 -0.341 -1.475 -6.649 1.00 0.00 C ATOM 294 C CYS A 21 -1.368 -1.096 -7.718 1.00 0.00 C ATOM 295 O CYS A 21 -2.076 -1.958 -8.237 1.00 0.00 O ATOM 296 CB CYS A 21 -1.003 -1.757 -5.298 1.00 0.00 C ATOM 297 SG CYS A 21 -1.081 -3.526 -4.837 1.00 0.00 S ATOM 0 H CYS A 21 0.443 0.287 -5.829 1.00 0.00 H new ATOM 0 HA CYS A 21 0.157 -2.401 -6.936 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.459 -1.218 -4.523 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.016 -1.355 -5.315 1.00 0.00 H new ATOM 302 N GLY A 22 -1.415 0.194 -8.017 1.00 0.00 N ATOM 303 CA GLY A 22 -2.343 0.697 -9.016 1.00 0.00 C ATOM 304 C GLY A 22 -3.790 0.561 -8.538 1.00 0.00 C ATOM 305 O GLY A 22 -4.427 -0.467 -8.762 1.00 0.00 O ATOM 0 H GLY A 22 -0.826 0.906 -7.585 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -2.123 1.743 -9.228 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -2.211 0.149 -9.949 1.00 0.00 H new ATOM 309 N TYR A 23 -4.267 1.613 -7.888 1.00 0.00 N ATOM 310 CA TYR A 23 -5.627 1.623 -7.377 1.00 0.00 C ATOM 311 C TYR A 23 -6.301 2.972 -7.640 1.00 0.00 C ATOM 312 O TYR A 23 -5.647 4.013 -7.609 1.00 0.00 O ATOM 313 CB TYR A 23 -5.511 1.410 -5.866 1.00 0.00 C ATOM 314 CG TYR A 23 -5.474 -0.060 -5.446 1.00 0.00 C ATOM 315 CD1 TYR A 23 -6.614 -0.833 -5.538 1.00 0.00 C ATOM 316 CD2 TYR A 23 -4.301 -0.615 -4.976 1.00 0.00 C ATOM 317 CE1 TYR A 23 -6.580 -2.217 -5.143 1.00 0.00 C ATOM 318 CE2 TYR A 23 -4.267 -1.999 -4.580 1.00 0.00 C ATOM 319 CZ TYR A 23 -5.408 -2.732 -4.683 1.00 0.00 C ATOM 320 OH TYR A 23 -5.375 -4.039 -4.310 1.00 0.00 O ATOM 0 H TYR A 23 -3.736 2.464 -7.704 1.00 0.00 H new ATOM 0 HA TYR A 23 -6.226 0.853 -7.863 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -4.607 1.902 -5.508 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -6.354 1.896 -5.375 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -7.532 -0.399 -5.906 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -3.408 -0.011 -4.905 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -7.465 -2.832 -5.210 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -3.356 -2.445 -4.209 1.00 0.00 H new ATOM 0 HH TYR A 23 -4.697 -4.163 -3.613 1.00 0.00 H new ATOM 330 N PRO A 24 -7.634 2.907 -7.898 1.00 0.00 N ATOM 331 CA PRO A 24 -8.404 4.110 -8.166 1.00 0.00 C ATOM 332 C PRO A 24 -8.656 4.897 -6.878 1.00 0.00 C ATOM 333 O PRO A 24 -7.978 5.887 -6.609 1.00 0.00 O ATOM 334 CB PRO A 24 -9.684 3.620 -8.823 1.00 0.00 C ATOM 335 CG PRO A 24 -9.790 2.143 -8.479 1.00 0.00 C ATOM 336 CD PRO A 24 -8.442 1.691 -7.942 1.00 0.00 C ATOM 0 HA PRO A 24 -7.880 4.809 -8.818 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -10.549 4.170 -8.452 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -9.651 3.768 -9.902 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -10.571 1.979 -7.736 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -10.063 1.564 -9.361 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.539 1.244 -6.953 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -7.990 0.939 -8.588 1.00 0.00 H new ATOM 344 N HIS A 25 -9.634 4.428 -6.117 1.00 0.00 N ATOM 345 CA HIS A 25 -9.985 5.075 -4.865 1.00 0.00 C ATOM 346 C HIS A 25 -9.067 4.569 -3.751 1.00 0.00 C ATOM 347 O HIS A 25 -9.441 3.679 -2.989 1.00 0.00 O ATOM 348 CB HIS A 25 -11.468 4.877 -4.547 1.00 0.00 C ATOM 349 CG HIS A 25 -11.831 3.460 -4.170 1.00 0.00 C ATOM 350 ND1 HIS A 25 -13.064 3.117 -3.643 1.00 0.00 N ATOM 351 CD2 HIS A 25 -11.111 2.304 -4.250 1.00 0.00 C ATOM 352 CE1 HIS A 25 -13.074 1.811 -3.419 1.00 0.00 C ATOM 353 NE2 HIS A 25 -11.863 1.310 -3.795 1.00 0.00 N ATOM 0 H HIS A 25 -10.195 3.607 -6.344 1.00 0.00 H new ATOM 0 HA HIS A 25 -9.833 6.151 -4.953 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -11.746 5.542 -3.729 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -12.058 5.174 -5.414 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -10.101 2.213 -4.621 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -13.897 1.243 -3.010 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -11.581 0.331 -3.736 1.00 0.00 H new ATOM 362 N VAL A 26 -7.882 5.159 -3.691 1.00 0.00 N ATOM 363 CA VAL A 26 -6.907 4.779 -2.683 1.00 0.00 C ATOM 364 C VAL A 26 -7.080 5.669 -1.451 1.00 0.00 C ATOM 365 O VAL A 26 -7.288 6.875 -1.576 1.00 0.00 O ATOM 366 CB VAL A 26 -5.495 4.839 -3.270 1.00 0.00 C ATOM 367 CG1 VAL A 26 -5.304 3.772 -4.349 1.00 0.00 C ATOM 368 CG2 VAL A 26 -5.189 6.234 -3.819 1.00 0.00 C ATOM 0 H VAL A 26 -7.575 5.897 -4.324 1.00 0.00 H new ATOM 0 HA VAL A 26 -7.069 3.749 -2.366 1.00 0.00 H new ATOM 0 HB VAL A 26 -4.789 4.632 -2.466 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -4.292 3.837 -4.750 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -5.460 2.784 -3.916 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -6.023 3.934 -5.152 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.180 6.250 -4.230 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.904 6.481 -4.603 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.265 6.966 -3.015 1.00 0.00 H new ATOM 378 N THR A 27 -6.988 5.040 -0.288 1.00 0.00 N ATOM 379 CA THR A 27 -7.133 5.761 0.966 1.00 0.00 C ATOM 380 C THR A 27 -6.359 5.052 2.080 1.00 0.00 C ATOM 381 O THR A 27 -5.838 3.956 1.879 1.00 0.00 O ATOM 382 CB THR A 27 -8.627 5.904 1.260 1.00 0.00 C ATOM 383 OG1 THR A 27 -8.980 4.668 1.875 1.00 0.00 O ATOM 384 CG2 THR A 27 -9.474 5.940 -0.014 1.00 0.00 C ATOM 0 H THR A 27 -6.815 4.040 -0.188 1.00 0.00 H new ATOM 0 HA THR A 27 -6.704 6.761 0.900 1.00 0.00 H new ATOM 0 HB THR A 27 -8.797 6.814 1.836 1.00 0.00 H new ATOM 0 HG1 THR A 27 -9.626 4.833 2.593 1.00 0.00 H new ATOM 0 HG21 THR A 27 -10.526 6.043 0.251 1.00 0.00 H new ATOM 0 HG22 THR A 27 -9.171 6.787 -0.629 1.00 0.00 H new ATOM 0 HG23 THR A 27 -9.329 5.016 -0.573 1.00 0.00 H new ATOM 392 N PRO A 28 -6.309 5.724 3.261 1.00 0.00 N ATOM 393 CA PRO A 28 -5.608 5.171 4.407 1.00 0.00 C ATOM 394 C PRO A 28 -6.412 4.037 5.047 1.00 0.00 C ATOM 395 O PRO A 28 -6.434 3.899 6.269 1.00 0.00 O ATOM 396 CB PRO A 28 -5.393 6.349 5.344 1.00 0.00 C ATOM 397 CG PRO A 28 -6.383 7.415 4.905 1.00 0.00 C ATOM 398 CD PRO A 28 -6.915 7.024 3.536 1.00 0.00 C ATOM 0 HA PRO A 28 -4.655 4.715 4.137 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -5.564 6.060 6.381 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -4.369 6.717 5.281 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -7.199 7.496 5.623 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -5.899 8.391 4.862 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -8.003 6.962 3.537 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -6.639 7.758 2.779 1.00 0.00 H new ATOM 406 N LYS A 29 -7.055 3.255 4.192 1.00 0.00 N ATOM 407 CA LYS A 29 -7.859 2.138 4.658 1.00 0.00 C ATOM 408 C LYS A 29 -8.412 1.375 3.453 1.00 0.00 C ATOM 409 O LYS A 29 -8.238 0.162 3.348 1.00 0.00 O ATOM 410 CB LYS A 29 -8.938 2.623 5.628 1.00 0.00 C ATOM 411 CG LYS A 29 -9.328 1.517 6.612 1.00 0.00 C ATOM 412 CD LYS A 29 -10.473 0.668 6.056 1.00 0.00 C ATOM 413 CE LYS A 29 -11.705 0.750 6.961 1.00 0.00 C ATOM 414 NZ LYS A 29 -11.649 -0.295 8.007 1.00 0.00 N ATOM 0 H LYS A 29 -7.035 3.373 3.179 1.00 0.00 H new ATOM 0 HA LYS A 29 -7.246 1.437 5.224 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -8.575 3.492 6.177 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -9.817 2.944 5.069 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.465 0.883 6.813 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -9.627 1.959 7.562 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -10.730 1.009 5.053 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -10.151 -0.370 5.967 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -11.758 1.735 7.425 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -12.610 0.629 6.366 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -12.492 -0.226 8.612 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -11.620 -1.233 7.559 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -10.795 -0.162 8.586 1.00 0.00 H new ATOM 428 N GLU A 30 -9.069 2.118 2.574 1.00 0.00 N ATOM 429 CA GLU A 30 -9.649 1.527 1.380 1.00 0.00 C ATOM 430 C GLU A 30 -8.551 0.944 0.489 1.00 0.00 C ATOM 431 O GLU A 30 -8.750 -0.086 -0.154 1.00 0.00 O ATOM 432 CB GLU A 30 -10.490 2.551 0.615 1.00 0.00 C ATOM 433 CG GLU A 30 -11.178 1.905 -0.590 1.00 0.00 C ATOM 434 CD GLU A 30 -12.668 2.248 -0.619 1.00 0.00 C ATOM 435 OE1 GLU A 30 -12.980 3.392 -1.015 1.00 0.00 O ATOM 436 OE2 GLU A 30 -13.463 1.358 -0.245 1.00 0.00 O ATOM 0 H GLU A 30 -9.212 3.124 2.665 1.00 0.00 H new ATOM 0 HA GLU A 30 -10.311 0.716 1.684 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -11.240 2.980 1.279 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -9.855 3.371 0.279 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -10.704 2.247 -1.510 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -11.051 0.823 -0.549 1.00 0.00 H new ATOM 443 N CYS A 31 -7.416 1.628 0.479 1.00 0.00 N ATOM 444 CA CYS A 31 -6.286 1.190 -0.323 1.00 0.00 C ATOM 445 C CYS A 31 -5.621 0.009 0.387 1.00 0.00 C ATOM 446 O CYS A 31 -5.060 -0.873 -0.260 1.00 0.00 O ATOM 447 CB CYS A 31 -5.299 2.331 -0.579 1.00 0.00 C ATOM 448 SG CYS A 31 -3.594 1.796 -0.977 1.00 0.00 S ATOM 0 H CYS A 31 -7.255 2.482 1.013 1.00 0.00 H new ATOM 0 HA CYS A 31 -6.636 0.872 -1.305 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.675 2.940 -1.401 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.268 2.970 0.303 1.00 0.00 H new ATOM 453 N ASN A 32 -5.707 0.031 1.709 1.00 0.00 N ATOM 454 CA ASN A 32 -5.121 -1.027 2.514 1.00 0.00 C ATOM 455 C ASN A 32 -6.181 -2.093 2.798 1.00 0.00 C ATOM 456 O ASN A 32 -5.919 -3.060 3.513 1.00 0.00 O ATOM 457 CB ASN A 32 -4.623 -0.487 3.856 1.00 0.00 C ATOM 458 CG ASN A 32 -3.993 0.897 3.690 1.00 0.00 C ATOM 459 OD1 ASN A 32 -2.790 1.048 3.558 1.00 0.00 O ATOM 460 ND2 ASN A 32 -4.871 1.896 3.705 1.00 0.00 N ATOM 0 H ASN A 32 -6.174 0.765 2.243 1.00 0.00 H new ATOM 0 HA ASN A 32 -4.281 -1.446 1.960 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -5.453 -0.431 4.560 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -3.892 -1.175 4.280 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -4.550 2.859 3.602 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -5.865 1.699 3.819 1.00 0.00 H new ATOM 467 N ASN A 33 -7.356 -1.882 2.223 1.00 0.00 N ATOM 468 CA ASN A 33 -8.457 -2.812 2.405 1.00 0.00 C ATOM 469 C ASN A 33 -8.633 -3.643 1.132 1.00 0.00 C ATOM 470 O ASN A 33 -8.908 -4.839 1.200 1.00 0.00 O ATOM 471 CB ASN A 33 -9.768 -2.070 2.670 1.00 0.00 C ATOM 472 CG ASN A 33 -10.928 -3.051 2.848 1.00 0.00 C ATOM 473 OD1 ASN A 33 -11.291 -3.792 1.949 1.00 0.00 O ATOM 474 ND2 ASN A 33 -11.487 -3.015 4.054 1.00 0.00 N ATOM 0 H ASN A 33 -7.569 -1.080 1.630 1.00 0.00 H new ATOM 0 HA ASN A 33 -8.223 -3.447 3.260 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -9.667 -1.455 3.564 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -9.982 -1.395 1.841 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -12.269 -3.632 4.272 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -11.134 -2.370 4.761 1.00 0.00 H new ATOM 481 N ARG A 34 -8.466 -2.974 0.000 1.00 0.00 N ATOM 482 CA ARG A 34 -8.603 -3.635 -1.287 1.00 0.00 C ATOM 483 C ARG A 34 -7.609 -4.792 -1.398 1.00 0.00 C ATOM 484 O ARG A 34 -7.875 -5.782 -2.078 1.00 0.00 O ATOM 485 CB ARG A 34 -8.366 -2.655 -2.438 1.00 0.00 C ATOM 486 CG ARG A 34 -9.284 -2.966 -3.621 1.00 0.00 C ATOM 487 CD ARG A 34 -8.995 -4.357 -4.189 1.00 0.00 C ATOM 488 NE ARG A 34 -9.580 -4.483 -5.543 1.00 0.00 N ATOM 489 CZ ARG A 34 -9.593 -5.619 -6.253 1.00 0.00 C ATOM 490 NH1 ARG A 34 -9.053 -6.734 -5.743 1.00 0.00 N ATOM 491 NH2 ARG A 34 -10.145 -5.639 -7.474 1.00 0.00 N ATOM 0 H ARG A 34 -8.237 -1.981 -0.052 1.00 0.00 H new ATOM 0 HA ARG A 34 -9.621 -4.019 -1.356 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -8.542 -1.636 -2.094 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -7.325 -2.708 -2.757 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -10.325 -2.908 -3.303 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -9.147 -2.216 -4.400 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -7.919 -4.525 -4.232 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -9.411 -5.121 -3.532 1.00 0.00 H new ATOM 0 HE ARG A 34 -9.999 -3.653 -5.962 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -8.632 -6.718 -4.814 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -9.063 -7.599 -6.284 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -10.555 -4.790 -7.862 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -10.155 -6.504 -8.015 1.00 0.00 H new ATOM 505 N GLY A 35 -6.483 -4.630 -0.719 1.00 0.00 N ATOM 506 CA GLY A 35 -5.447 -5.649 -0.732 1.00 0.00 C ATOM 507 C GLY A 35 -4.099 -5.055 -1.147 1.00 0.00 C ATOM 508 O GLY A 35 -3.631 -5.288 -2.261 1.00 0.00 O ATOM 0 H GLY A 35 -6.265 -3.808 -0.156 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.361 -6.098 0.257 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -5.725 -6.446 -1.421 1.00 0.00 H new ATOM 512 N CYS A 36 -3.514 -4.300 -0.230 1.00 0.00 N ATOM 513 CA CYS A 36 -2.229 -3.671 -0.487 1.00 0.00 C ATOM 514 C CYS A 36 -1.951 -2.670 0.637 1.00 0.00 C ATOM 515 O CYS A 36 -2.528 -2.769 1.718 1.00 0.00 O ATOM 516 CB CYS A 36 -2.189 -3.008 -1.865 1.00 0.00 C ATOM 517 SG CYS A 36 -0.854 -3.604 -2.965 1.00 0.00 S ATOM 0 H CYS A 36 -3.906 -4.109 0.692 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.446 -4.429 -0.499 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.147 -3.171 -2.359 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.078 -1.932 -1.732 1.00 0.00 H new ATOM 522 N CYS A 37 -1.067 -1.729 0.341 1.00 0.00 N ATOM 523 CA CYS A 37 -0.705 -0.710 1.313 1.00 0.00 C ATOM 524 C CYS A 37 -1.036 0.660 0.718 1.00 0.00 C ATOM 525 O CYS A 37 -1.095 0.814 -0.501 1.00 0.00 O ATOM 526 CB CYS A 37 0.766 -0.815 1.722 1.00 0.00 C ATOM 527 SG CYS A 37 1.088 -1.910 3.152 1.00 0.00 S ATOM 0 H CYS A 37 -0.591 -1.650 -0.557 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.279 -0.856 2.228 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.341 -1.176 0.869 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.136 0.183 1.956 1.00 0.00 H new ATOM 532 N PHE A 38 -1.242 1.621 1.607 1.00 0.00 N ATOM 533 CA PHE A 38 -1.566 2.973 1.185 1.00 0.00 C ATOM 534 C PHE A 38 -0.505 3.966 1.666 1.00 0.00 C ATOM 535 O PHE A 38 0.404 3.597 2.407 1.00 0.00 O ATOM 536 CB PHE A 38 -2.910 3.332 1.822 1.00 0.00 C ATOM 537 CG PHE A 38 -3.328 4.788 1.614 1.00 0.00 C ATOM 538 CD1 PHE A 38 -3.947 5.160 0.461 1.00 0.00 C ATOM 539 CD2 PHE A 38 -3.081 5.712 2.581 1.00 0.00 C ATOM 540 CE1 PHE A 38 -4.336 6.512 0.268 1.00 0.00 C ATOM 541 CE2 PHE A 38 -3.470 7.064 2.388 1.00 0.00 C ATOM 542 CZ PHE A 38 -4.089 7.435 1.235 1.00 0.00 C ATOM 0 H PHE A 38 -1.191 1.490 2.617 1.00 0.00 H new ATOM 0 HA PHE A 38 -1.606 3.023 0.097 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.681 2.681 1.410 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -2.859 3.129 2.892 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -4.143 4.427 -0.308 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.589 5.417 3.496 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -4.828 6.807 -0.647 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -3.274 7.797 3.156 1.00 0.00 H new ATOM 0 HZ PHE A 38 -4.384 8.463 1.088 1.00 0.00 H new ATOM 552 N ASP A 39 -0.658 5.206 1.225 1.00 0.00 N ATOM 553 CA ASP A 39 0.275 6.254 1.602 1.00 0.00 C ATOM 554 C ASP A 39 -0.130 7.561 0.917 1.00 0.00 C ATOM 555 O ASP A 39 -0.601 7.551 -0.219 1.00 0.00 O ATOM 556 CB ASP A 39 1.698 5.910 1.160 1.00 0.00 C ATOM 557 CG ASP A 39 2.727 7.024 1.366 1.00 0.00 C ATOM 558 OD1 ASP A 39 3.179 7.172 2.522 1.00 0.00 O ATOM 559 OD2 ASP A 39 3.039 7.701 0.363 1.00 0.00 O ATOM 0 H ASP A 39 -1.414 5.508 0.610 1.00 0.00 H new ATOM 0 HA ASP A 39 0.249 6.354 2.687 1.00 0.00 H new ATOM 0 HB2 ASP A 39 2.028 5.026 1.706 1.00 0.00 H new ATOM 0 HB3 ASP A 39 1.680 5.644 0.103 1.00 0.00 H new ATOM 564 N SER A 40 0.069 8.656 1.637 1.00 0.00 N ATOM 565 CA SER A 40 -0.269 9.968 1.113 1.00 0.00 C ATOM 566 C SER A 40 0.813 10.979 1.497 1.00 0.00 C ATOM 567 O SER A 40 0.588 12.187 1.436 1.00 0.00 O ATOM 568 CB SER A 40 -1.634 10.431 1.626 1.00 0.00 C ATOM 569 OG SER A 40 -1.640 10.610 3.040 1.00 0.00 O ATOM 0 H SER A 40 0.460 8.661 2.579 1.00 0.00 H new ATOM 0 HA SER A 40 -0.324 9.899 0.027 1.00 0.00 H new ATOM 0 HB2 SER A 40 -1.905 11.369 1.141 1.00 0.00 H new ATOM 0 HB3 SER A 40 -2.393 9.699 1.350 1.00 0.00 H new ATOM 0 HG SER A 40 -2.528 10.907 3.328 1.00 0.00 H new ATOM 575 N ARG A 41 1.964 10.449 1.883 1.00 0.00 N ATOM 576 CA ARG A 41 3.081 11.290 2.276 1.00 0.00 C ATOM 577 C ARG A 41 3.553 12.134 1.091 1.00 0.00 C ATOM 578 O ARG A 41 3.985 13.273 1.267 1.00 0.00 O ATOM 579 CB ARG A 41 4.250 10.448 2.792 1.00 0.00 C ATOM 580 CG ARG A 41 4.989 11.168 3.921 1.00 0.00 C ATOM 581 CD ARG A 41 6.334 10.499 4.211 1.00 0.00 C ATOM 582 NE ARG A 41 7.345 11.523 4.559 1.00 0.00 N ATOM 583 CZ ARG A 41 7.332 12.236 5.693 1.00 0.00 C ATOM 584 NH1 ARG A 41 6.362 12.040 6.597 1.00 0.00 N ATOM 585 NH2 ARG A 41 8.290 13.144 5.925 1.00 0.00 N ATOM 0 H ARG A 41 2.147 9.447 1.932 1.00 0.00 H new ATOM 0 HA ARG A 41 2.737 11.944 3.078 1.00 0.00 H new ATOM 0 HB2 ARG A 41 3.880 9.487 3.150 1.00 0.00 H new ATOM 0 HB3 ARG A 41 4.941 10.240 1.975 1.00 0.00 H new ATOM 0 HG2 ARG A 41 5.149 12.211 3.648 1.00 0.00 H new ATOM 0 HG3 ARG A 41 4.376 11.165 4.822 1.00 0.00 H new ATOM 0 HD2 ARG A 41 6.227 9.789 5.031 1.00 0.00 H new ATOM 0 HD3 ARG A 41 6.663 9.933 3.340 1.00 0.00 H new ATOM 0 HE ARG A 41 8.099 11.696 3.894 1.00 0.00 H new ATOM 0 HH11 ARG A 41 5.634 11.348 6.422 1.00 0.00 H new ATOM 0 HH12 ARG A 41 6.352 12.583 7.460 1.00 0.00 H new ATOM 0 HH21 ARG A 41 9.029 13.292 5.238 1.00 0.00 H new ATOM 0 HH22 ARG A 41 8.280 13.687 6.789 1.00 0.00 H new ATOM 599 N ILE A 42 3.455 11.544 -0.091 1.00 0.00 N ATOM 600 CA ILE A 42 3.867 12.227 -1.306 1.00 0.00 C ATOM 601 C ILE A 42 3.119 11.630 -2.500 1.00 0.00 C ATOM 602 O ILE A 42 3.052 10.411 -2.648 1.00 0.00 O ATOM 603 CB ILE A 42 5.389 12.190 -1.452 1.00 0.00 C ATOM 604 CG1 ILE A 42 5.987 11.021 -0.667 1.00 0.00 C ATOM 605 CG2 ILE A 42 6.012 13.528 -1.049 1.00 0.00 C ATOM 606 CD1 ILE A 42 5.507 9.681 -1.228 1.00 0.00 C ATOM 0 H ILE A 42 3.096 10.600 -0.234 1.00 0.00 H new ATOM 0 HA ILE A 42 3.601 13.283 -1.258 1.00 0.00 H new ATOM 0 HB ILE A 42 5.627 12.028 -2.503 1.00 0.00 H new ATOM 0 HG12 ILE A 42 7.075 11.068 -0.710 1.00 0.00 H new ATOM 0 HG13 ILE A 42 5.706 11.102 0.383 1.00 0.00 H new ATOM 0 HG21 ILE A 42 7.095 13.474 -1.162 1.00 0.00 H new ATOM 0 HG22 ILE A 42 5.619 14.319 -1.688 1.00 0.00 H new ATOM 0 HG23 ILE A 42 5.766 13.745 -0.010 1.00 0.00 H new ATOM 0 HD11 ILE A 42 5.947 8.867 -0.652 1.00 0.00 H new ATOM 0 HD12 ILE A 42 4.420 9.627 -1.161 1.00 0.00 H new ATOM 0 HD13 ILE A 42 5.811 9.593 -2.271 1.00 0.00 H new ATOM 618 N PRO A 43 2.563 12.541 -3.343 1.00 0.00 N ATOM 619 CA PRO A 43 1.823 12.117 -4.520 1.00 0.00 C ATOM 620 C PRO A 43 2.771 11.628 -5.617 1.00 0.00 C ATOM 621 O PRO A 43 2.466 10.669 -6.324 1.00 0.00 O ATOM 622 CB PRO A 43 1.012 13.334 -4.934 1.00 0.00 C ATOM 623 CG PRO A 43 1.674 14.525 -4.261 1.00 0.00 C ATOM 624 CD PRO A 43 2.623 13.992 -3.200 1.00 0.00 C ATOM 0 HA PRO A 43 1.169 11.268 -4.323 1.00 0.00 H new ATOM 0 HB2 PRO A 43 1.008 13.450 -6.018 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -0.027 13.236 -4.620 1.00 0.00 H new ATOM 0 HG2 PRO A 43 2.217 15.124 -4.992 1.00 0.00 H new ATOM 0 HG3 PRO A 43 0.924 15.175 -3.811 1.00 0.00 H new ATOM 0 HD2 PRO A 43 3.636 14.363 -3.353 1.00 0.00 H new ATOM 0 HD3 PRO A 43 2.316 14.304 -2.202 1.00 0.00 H new ATOM 632 N GLY A 44 3.902 12.311 -5.725 1.00 0.00 N ATOM 633 CA GLY A 44 4.897 11.958 -6.724 1.00 0.00 C ATOM 634 C GLY A 44 5.023 10.440 -6.859 1.00 0.00 C ATOM 635 O GLY A 44 5.276 9.929 -7.949 1.00 0.00 O ATOM 0 H GLY A 44 4.151 13.107 -5.137 1.00 0.00 H new ATOM 0 HA2 GLY A 44 4.621 12.391 -7.686 1.00 0.00 H new ATOM 0 HA3 GLY A 44 5.862 12.384 -6.448 1.00 0.00 H new ATOM 639 N VAL A 45 4.842 9.760 -5.736 1.00 0.00 N ATOM 640 CA VAL A 45 4.933 8.310 -5.716 1.00 0.00 C ATOM 641 C VAL A 45 3.524 7.715 -5.719 1.00 0.00 C ATOM 642 O VAL A 45 2.543 8.431 -5.523 1.00 0.00 O ATOM 643 CB VAL A 45 5.772 7.855 -4.519 1.00 0.00 C ATOM 644 CG1 VAL A 45 6.885 8.860 -4.217 1.00 0.00 C ATOM 645 CG2 VAL A 45 4.892 7.624 -3.289 1.00 0.00 C ATOM 0 H VAL A 45 4.633 10.187 -4.833 1.00 0.00 H new ATOM 0 HA VAL A 45 5.441 7.947 -6.609 1.00 0.00 H new ATOM 0 HB VAL A 45 6.240 6.905 -4.779 1.00 0.00 H new ATOM 0 HG11 VAL A 45 7.466 8.513 -3.363 1.00 0.00 H new ATOM 0 HG12 VAL A 45 7.537 8.953 -5.086 1.00 0.00 H new ATOM 0 HG13 VAL A 45 6.446 9.831 -3.987 1.00 0.00 H new ATOM 0 HG21 VAL A 45 5.513 7.301 -2.453 1.00 0.00 H new ATOM 0 HG22 VAL A 45 4.383 8.551 -3.026 1.00 0.00 H new ATOM 0 HG23 VAL A 45 4.153 6.854 -3.510 1.00 0.00 H new ATOM 655 N PRO A 46 3.466 6.376 -5.948 1.00 0.00 N ATOM 656 CA PRO A 46 2.193 5.676 -5.979 1.00 0.00 C ATOM 657 C PRO A 46 1.634 5.493 -4.567 1.00 0.00 C ATOM 658 O PRO A 46 1.894 4.481 -3.918 1.00 0.00 O ATOM 659 CB PRO A 46 2.486 4.358 -6.677 1.00 0.00 C ATOM 660 CG PRO A 46 3.992 4.168 -6.596 1.00 0.00 C ATOM 661 CD PRO A 46 4.607 5.496 -6.183 1.00 0.00 C ATOM 0 HA PRO A 46 1.421 6.231 -6.512 1.00 0.00 H new ATOM 0 HB2 PRO A 46 1.962 3.534 -6.192 1.00 0.00 H new ATOM 0 HB3 PRO A 46 2.151 4.382 -7.714 1.00 0.00 H new ATOM 0 HG2 PRO A 46 4.241 3.391 -5.873 1.00 0.00 H new ATOM 0 HG3 PRO A 46 4.389 3.846 -7.559 1.00 0.00 H new ATOM 0 HD2 PRO A 46 5.216 5.388 -5.285 1.00 0.00 H new ATOM 0 HD3 PRO A 46 5.257 5.891 -6.963 1.00 0.00 H new ATOM 669 N TRP A 47 0.875 6.488 -4.132 1.00 0.00 N ATOM 670 CA TRP A 47 0.276 6.450 -2.808 1.00 0.00 C ATOM 671 C TRP A 47 0.071 4.983 -2.425 1.00 0.00 C ATOM 672 O TRP A 47 0.587 4.526 -1.406 1.00 0.00 O ATOM 673 CB TRP A 47 -1.018 7.265 -2.768 1.00 0.00 C ATOM 674 CG TRP A 47 -0.807 8.754 -2.485 1.00 0.00 C ATOM 675 CD1 TRP A 47 0.285 9.493 -2.724 1.00 0.00 C ATOM 676 CD2 TRP A 47 -1.763 9.661 -1.896 1.00 0.00 C ATOM 677 NE1 TRP A 47 0.104 10.804 -2.333 1.00 0.00 N ATOM 678 CE2 TRP A 47 -1.181 10.909 -1.814 1.00 0.00 C ATOM 679 CE3 TRP A 47 -3.076 9.433 -1.447 1.00 0.00 C ATOM 680 CZ2 TRP A 47 -1.837 12.028 -1.288 1.00 0.00 C ATOM 681 CZ3 TRP A 47 -3.718 10.562 -0.924 1.00 0.00 C ATOM 682 CH2 TRP A 47 -3.146 11.826 -0.835 1.00 0.00 C ATOM 0 H TRP A 47 0.661 7.326 -4.673 1.00 0.00 H new ATOM 0 HA TRP A 47 0.934 6.913 -2.073 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -1.533 7.156 -3.722 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -1.674 6.849 -2.003 1.00 0.00 H new ATOM 0 HD1 TRP A 47 1.193 9.111 -3.167 1.00 0.00 H new ATOM 0 HE1 TRP A 47 0.787 11.557 -2.411 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -3.551 8.465 -1.501 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -1.359 12.995 -1.235 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -4.729 10.442 -0.564 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -3.709 12.648 -0.418 1.00 0.00 H new ATOM 693 N CYS A 48 -0.683 4.286 -3.261 1.00 0.00 N ATOM 694 CA CYS A 48 -0.963 2.880 -3.023 1.00 0.00 C ATOM 695 C CYS A 48 0.135 2.051 -3.692 1.00 0.00 C ATOM 696 O CYS A 48 0.291 2.091 -4.912 1.00 0.00 O ATOM 697 CB CYS A 48 -2.357 2.488 -3.518 1.00 0.00 C ATOM 698 SG CYS A 48 -3.139 1.113 -2.600 1.00 0.00 S ATOM 0 H CYS A 48 -1.109 4.669 -4.105 1.00 0.00 H new ATOM 0 HA CYS A 48 -0.962 2.683 -1.951 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -3.007 3.361 -3.459 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -2.289 2.211 -4.570 1.00 0.00 H new ATOM 703 N PHE A 49 0.867 1.320 -2.865 1.00 0.00 N ATOM 704 CA PHE A 49 1.946 0.483 -3.362 1.00 0.00 C ATOM 705 C PHE A 49 1.975 -0.864 -2.636 1.00 0.00 C ATOM 706 O PHE A 49 1.334 -1.027 -1.598 1.00 0.00 O ATOM 707 CB PHE A 49 3.254 1.227 -3.084 1.00 0.00 C ATOM 708 CG PHE A 49 3.357 1.796 -1.668 1.00 0.00 C ATOM 709 CD1 PHE A 49 3.554 0.962 -0.612 1.00 0.00 C ATOM 710 CD2 PHE A 49 3.251 3.137 -1.465 1.00 0.00 C ATOM 711 CE1 PHE A 49 3.650 1.490 0.702 1.00 0.00 C ATOM 712 CE2 PHE A 49 3.347 3.665 -0.150 1.00 0.00 C ATOM 713 CZ PHE A 49 3.544 2.831 0.906 1.00 0.00 C ATOM 0 H PHE A 49 0.734 1.290 -1.854 1.00 0.00 H new ATOM 0 HA PHE A 49 1.806 0.289 -4.425 1.00 0.00 H new ATOM 0 HB2 PHE A 49 4.089 0.548 -3.253 1.00 0.00 H new ATOM 0 HB3 PHE A 49 3.356 2.042 -3.800 1.00 0.00 H new ATOM 0 HD1 PHE A 49 3.637 -0.103 -0.773 1.00 0.00 H new ATOM 0 HD2 PHE A 49 3.094 3.800 -2.303 1.00 0.00 H new ATOM 0 HE1 PHE A 49 3.807 0.827 1.540 1.00 0.00 H new ATOM 0 HE2 PHE A 49 3.263 4.730 0.011 1.00 0.00 H new ATOM 0 HZ PHE A 49 3.616 3.233 1.906 1.00 0.00 H new ATOM 723 N LYS A 50 2.724 -1.794 -3.210 1.00 0.00 N ATOM 724 CA LYS A 50 2.844 -3.121 -2.630 1.00 0.00 C ATOM 725 C LYS A 50 3.609 -3.027 -1.308 1.00 0.00 C ATOM 726 O LYS A 50 4.277 -2.030 -1.042 1.00 0.00 O ATOM 727 CB LYS A 50 3.470 -4.090 -3.635 1.00 0.00 C ATOM 728 CG LYS A 50 2.484 -4.431 -4.754 1.00 0.00 C ATOM 729 CD LYS A 50 2.468 -5.936 -5.030 1.00 0.00 C ATOM 730 CE LYS A 50 2.684 -6.224 -6.517 1.00 0.00 C ATOM 731 NZ LYS A 50 1.658 -7.165 -7.017 1.00 0.00 N ATOM 0 H LYS A 50 3.254 -1.655 -4.070 1.00 0.00 H new ATOM 0 HA LYS A 50 1.859 -3.528 -2.401 1.00 0.00 H new ATOM 0 HB2 LYS A 50 4.370 -3.647 -4.061 1.00 0.00 H new ATOM 0 HB3 LYS A 50 3.776 -5.003 -3.124 1.00 0.00 H new ATOM 0 HG2 LYS A 50 1.484 -4.098 -4.477 1.00 0.00 H new ATOM 0 HG3 LYS A 50 2.759 -3.894 -5.662 1.00 0.00 H new ATOM 0 HD2 LYS A 50 3.247 -6.425 -4.445 1.00 0.00 H new ATOM 0 HD3 LYS A 50 1.516 -6.358 -4.709 1.00 0.00 H new ATOM 0 HE2 LYS A 50 2.640 -5.294 -7.084 1.00 0.00 H new ATOM 0 HE3 LYS A 50 3.678 -6.645 -6.671 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 1.819 -7.350 -8.028 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 1.719 -8.058 -6.488 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 0.713 -6.750 -6.887 1.00 0.00 H new ATOM 745 N PRO A 51 3.481 -4.108 -0.493 1.00 0.00 N ATOM 746 CA PRO A 51 4.152 -4.158 0.796 1.00 0.00 C ATOM 747 C PRO A 51 5.649 -4.420 0.624 1.00 0.00 C ATOM 748 O PRO A 51 6.043 -5.427 0.037 1.00 0.00 O ATOM 749 CB PRO A 51 3.440 -5.257 1.568 1.00 0.00 C ATOM 750 CG PRO A 51 2.712 -6.093 0.527 1.00 0.00 C ATOM 751 CD PRO A 51 2.698 -5.308 -0.774 1.00 0.00 C ATOM 0 HA PRO A 51 4.098 -3.213 1.336 1.00 0.00 H new ATOM 0 HB2 PRO A 51 4.151 -5.864 2.129 1.00 0.00 H new ATOM 0 HB3 PRO A 51 2.740 -4.837 2.290 1.00 0.00 H new ATOM 0 HG2 PRO A 51 3.212 -7.052 0.389 1.00 0.00 H new ATOM 0 HG3 PRO A 51 1.695 -6.309 0.854 1.00 0.00 H new ATOM 0 HD2 PRO A 51 3.136 -5.885 -1.589 1.00 0.00 H new ATOM 0 HD3 PRO A 51 1.681 -5.056 -1.073 1.00 0.00 H new ATOM 759 N LEU A 52 6.443 -3.498 1.148 1.00 0.00 N ATOM 760 CA LEU A 52 7.888 -3.617 1.060 1.00 0.00 C ATOM 761 C LEU A 52 8.278 -5.096 1.110 1.00 0.00 C ATOM 762 O LEU A 52 7.746 -5.854 1.919 1.00 0.00 O ATOM 763 CB LEU A 52 8.563 -2.767 2.139 1.00 0.00 C ATOM 764 CG LEU A 52 10.063 -2.997 2.334 1.00 0.00 C ATOM 765 CD1 LEU A 52 10.681 -1.887 3.187 1.00 0.00 C ATOM 766 CD2 LEU A 52 10.333 -4.386 2.916 1.00 0.00 C ATOM 0 H LEU A 52 6.113 -2.665 1.635 1.00 0.00 H new ATOM 0 HA LEU A 52 8.245 -3.224 0.108 1.00 0.00 H new ATOM 0 HB2 LEU A 52 8.405 -1.716 1.897 1.00 0.00 H new ATOM 0 HB3 LEU A 52 8.061 -2.954 3.088 1.00 0.00 H new ATOM 0 HG LEU A 52 10.545 -2.958 1.357 1.00 0.00 H new ATOM 0 HD11 LEU A 52 11.748 -2.074 3.311 1.00 0.00 H new ATOM 0 HD12 LEU A 52 10.536 -0.926 2.694 1.00 0.00 H new ATOM 0 HD13 LEU A 52 10.200 -1.869 4.165 1.00 0.00 H new ATOM 0 HD21 LEU A 52 11.407 -4.524 3.045 1.00 0.00 H new ATOM 0 HD22 LEU A 52 9.837 -4.478 3.882 1.00 0.00 H new ATOM 0 HD23 LEU A 52 9.948 -5.146 2.236 1.00 0.00 H new ATOM 778 N GLN A 53 9.203 -5.461 0.235 1.00 0.00 N ATOM 779 CA GLN A 53 9.669 -6.836 0.169 1.00 0.00 C ATOM 780 C GLN A 53 10.393 -7.213 1.463 1.00 0.00 C ATOM 781 O GLN A 53 11.618 -7.321 1.485 1.00 0.00 O ATOM 782 CB GLN A 53 10.573 -7.051 -1.047 1.00 0.00 C ATOM 783 CG GLN A 53 11.597 -5.921 -1.175 1.00 0.00 C ATOM 784 CD GLN A 53 11.149 -4.891 -2.215 1.00 0.00 C ATOM 785 OE1 GLN A 53 10.912 -5.200 -3.371 1.00 0.00 O ATOM 786 NE2 GLN A 53 11.048 -3.653 -1.741 1.00 0.00 N ATOM 0 H GLN A 53 9.642 -4.829 -0.434 1.00 0.00 H new ATOM 0 HA GLN A 53 8.803 -7.488 0.056 1.00 0.00 H new ATOM 0 HB2 GLN A 53 11.090 -8.006 -0.956 1.00 0.00 H new ATOM 0 HB3 GLN A 53 9.967 -7.101 -1.951 1.00 0.00 H new ATOM 0 HG2 GLN A 53 11.729 -5.434 -0.209 1.00 0.00 H new ATOM 0 HG3 GLN A 53 12.565 -6.333 -1.459 1.00 0.00 H new ATOM 0 HE21 GLN A 53 11.261 -3.463 -0.762 1.00 0.00 H new ATOM 0 HE22 GLN A 53 10.757 -2.893 -2.356 1.00 0.00 H new