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+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 180:sc= -0.45 USER MOD Single : A 25 HIS : no HE2:sc= -7.9! C(o=-7.9!,f=-3.1!) USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.603! USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= -3.72! C(o=-3.7!,f=-6.7!) USER MOD Single : A 33 ASN : amide:sc= -0.23 K(o=-0.23,f=-1.1) 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= -1.04 K(o=-1,f=0) USER MOD ----------------------------------------------------------------- ATOM 129 N GLN A 10 5.016 -3.309 6.396 1.00 0.00 N ATOM 130 CA GLN A 10 4.840 -3.658 4.997 1.00 0.00 C ATOM 131 C GLN A 10 4.840 -2.397 4.131 1.00 0.00 C ATOM 132 O GLN A 10 5.352 -2.408 3.013 1.00 0.00 O ATOM 133 CB GLN A 10 3.557 -4.466 4.791 1.00 0.00 C ATOM 134 CG GLN A 10 3.176 -5.225 6.064 1.00 0.00 C ATOM 135 CD GLN A 10 2.594 -6.600 5.728 1.00 0.00 C ATOM 136 OE1 GLN A 10 3.066 -7.629 6.183 1.00 0.00 O ATOM 137 NE2 GLN A 10 1.546 -6.559 4.911 1.00 0.00 N ATOM 0 HA GLN A 10 5.678 -4.285 4.691 1.00 0.00 H new ATOM 0 HB2 GLN A 10 2.745 -3.798 4.505 1.00 0.00 H new ATOM 0 HB3 GLN A 10 3.695 -5.171 3.971 1.00 0.00 H new ATOM 0 HG2 GLN A 10 4.055 -5.343 6.698 1.00 0.00 H new ATOM 0 HG3 GLN A 10 2.448 -4.647 6.633 1.00 0.00 H new ATOM 0 HE21 GLN A 10 1.202 -5.662 4.567 1.00 0.00 H new ATOM 0 HE22 GLN A 10 1.086 -7.424 4.628 1.00 0.00 H new ATOM 146 N CYS A 11 4.260 -1.341 4.680 1.00 0.00 N ATOM 147 CA CYS A 11 4.186 -0.074 3.972 1.00 0.00 C ATOM 148 C CYS A 11 5.257 0.858 4.541 1.00 0.00 C ATOM 149 O CYS A 11 5.014 2.049 4.726 1.00 0.00 O ATOM 150 CB CYS A 11 2.788 0.542 4.058 1.00 0.00 C ATOM 151 SG CYS A 11 1.445 -0.649 4.411 1.00 0.00 S ATOM 0 H CYS A 11 3.836 -1.336 5.608 1.00 0.00 H new ATOM 0 HA CYS A 11 4.374 -0.236 2.911 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.790 1.306 4.835 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.570 1.046 3.116 1.00 0.00 H new ATOM 156 N ALA A 12 6.420 0.280 4.804 1.00 0.00 N ATOM 157 CA ALA A 12 7.529 1.044 5.349 1.00 0.00 C ATOM 158 C ALA A 12 8.498 1.404 4.221 1.00 0.00 C ATOM 159 O ALA A 12 9.712 1.417 4.421 1.00 0.00 O ATOM 160 CB ALA A 12 8.204 0.242 6.463 1.00 0.00 C ATOM 0 H ALA A 12 6.618 -0.709 4.650 1.00 0.00 H new ATOM 0 HA ALA A 12 7.173 1.976 5.788 1.00 0.00 H new ATOM 0 HB1 ALA A 12 9.036 0.816 6.871 1.00 0.00 H new ATOM 0 HB2 ALA A 12 7.482 0.038 7.253 1.00 0.00 H new ATOM 0 HB3 ALA A 12 8.576 -0.700 6.059 1.00 0.00 H new ATOM 166 N VAL A 13 7.926 1.687 3.060 1.00 0.00 N ATOM 167 CA VAL A 13 8.724 2.046 1.900 1.00 0.00 C ATOM 168 C VAL A 13 8.939 3.561 1.883 1.00 0.00 C ATOM 169 O VAL A 13 8.120 4.313 2.408 1.00 0.00 O ATOM 170 CB VAL A 13 8.059 1.522 0.625 1.00 0.00 C ATOM 171 CG1 VAL A 13 9.092 0.894 -0.313 1.00 0.00 C ATOM 172 CG2 VAL A 13 6.943 0.530 0.957 1.00 0.00 C ATOM 0 H VAL A 13 6.919 1.675 2.898 1.00 0.00 H new ATOM 0 HA VAL A 13 9.707 1.579 1.953 1.00 0.00 H new ATOM 0 HB VAL A 13 7.609 2.370 0.108 1.00 0.00 H new ATOM 0 HG11 VAL A 13 8.594 0.530 -1.211 1.00 0.00 H new ATOM 0 HG12 VAL A 13 9.835 1.642 -0.589 1.00 0.00 H new ATOM 0 HG13 VAL A 13 9.584 0.062 0.192 1.00 0.00 H new ATOM 0 HG21 VAL A 13 6.487 0.173 0.034 1.00 0.00 H new ATOM 0 HG22 VAL A 13 7.359 -0.315 1.507 1.00 0.00 H new ATOM 0 HG23 VAL A 13 6.187 1.024 1.568 1.00 0.00 H new ATOM 182 N PRO A 14 10.074 3.973 1.258 1.00 0.00 N ATOM 183 CA PRO A 14 10.407 5.384 1.165 1.00 0.00 C ATOM 184 C PRO A 14 9.536 6.086 0.122 1.00 0.00 C ATOM 185 O PRO A 14 8.848 7.057 0.433 1.00 0.00 O ATOM 186 CB PRO A 14 11.888 5.418 0.822 1.00 0.00 C ATOM 187 CG PRO A 14 12.221 4.037 0.280 1.00 0.00 C ATOM 188 CD PRO A 14 11.067 3.110 0.624 1.00 0.00 C ATOM 0 HA PRO A 14 10.214 5.923 2.093 1.00 0.00 H new ATOM 0 HB2 PRO A 14 12.100 6.190 0.082 1.00 0.00 H new ATOM 0 HB3 PRO A 14 12.488 5.647 1.703 1.00 0.00 H new ATOM 0 HG2 PRO A 14 12.370 4.076 -0.799 1.00 0.00 H new ATOM 0 HG3 PRO A 14 13.149 3.669 0.717 1.00 0.00 H new ATOM 0 HD2 PRO A 14 10.664 2.632 -0.269 1.00 0.00 H new ATOM 0 HD3 PRO A 14 11.386 2.313 1.296 1.00 0.00 H new ATOM 196 N ALA A 15 9.594 5.568 -1.096 1.00 0.00 N ATOM 197 CA ALA A 15 8.819 6.133 -2.188 1.00 0.00 C ATOM 198 C ALA A 15 9.447 5.720 -3.521 1.00 0.00 C ATOM 199 O ALA A 15 8.771 5.695 -4.548 1.00 0.00 O ATOM 200 CB ALA A 15 8.741 7.652 -2.026 1.00 0.00 C ATOM 0 H ALA A 15 10.166 4.763 -1.351 1.00 0.00 H new ATOM 0 HA ALA A 15 7.798 5.751 -2.172 1.00 0.00 H new ATOM 0 HB1 ALA A 15 8.160 8.076 -2.845 1.00 0.00 H new ATOM 0 HB2 ALA A 15 8.261 7.893 -1.078 1.00 0.00 H new ATOM 0 HB3 ALA A 15 9.747 8.072 -2.040 1.00 0.00 H new ATOM 206 N LYS A 16 10.733 5.407 -3.460 1.00 0.00 N ATOM 207 CA LYS A 16 11.460 4.997 -4.650 1.00 0.00 C ATOM 208 C LYS A 16 11.442 3.470 -4.752 1.00 0.00 C ATOM 209 O LYS A 16 12.040 2.898 -5.663 1.00 0.00 O ATOM 210 CB LYS A 16 12.867 5.597 -4.651 1.00 0.00 C ATOM 211 CG LYS A 16 13.706 5.030 -3.504 1.00 0.00 C ATOM 212 CD LYS A 16 14.554 3.847 -3.977 1.00 0.00 C ATOM 213 CE LYS A 16 15.909 4.321 -4.508 1.00 0.00 C ATOM 214 NZ LYS A 16 16.592 3.227 -5.235 1.00 0.00 N ATOM 0 H LYS A 16 11.290 5.429 -2.606 1.00 0.00 H new ATOM 0 HA LYS A 16 10.974 5.383 -5.546 1.00 0.00 H new ATOM 0 HB2 LYS A 16 13.355 5.386 -5.602 1.00 0.00 H new ATOM 0 HB3 LYS A 16 12.804 6.681 -4.559 1.00 0.00 H new ATOM 0 HG2 LYS A 16 14.354 5.809 -3.103 1.00 0.00 H new ATOM 0 HG3 LYS A 16 13.051 4.711 -2.693 1.00 0.00 H new ATOM 0 HD2 LYS A 16 14.706 3.151 -3.152 1.00 0.00 H new ATOM 0 HD3 LYS A 16 14.023 3.304 -4.759 1.00 0.00 H new ATOM 0 HE2 LYS A 16 15.768 5.174 -5.172 1.00 0.00 H new ATOM 0 HE3 LYS A 16 16.532 4.660 -3.681 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 17.510 3.565 -5.589 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 16.743 2.424 -4.591 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 16.003 2.922 -6.036 1.00 0.00 H new ATOM 228 N ASP A 17 10.750 2.854 -3.805 1.00 0.00 N ATOM 229 CA ASP A 17 10.647 1.405 -3.777 1.00 0.00 C ATOM 230 C ASP A 17 9.174 1.001 -3.868 1.00 0.00 C ATOM 231 O ASP A 17 8.826 -0.153 -3.623 1.00 0.00 O ATOM 232 CB ASP A 17 11.213 0.837 -2.475 1.00 0.00 C ATOM 233 CG ASP A 17 12.526 0.065 -2.622 1.00 0.00 C ATOM 234 OD1 ASP A 17 12.528 -0.906 -3.411 1.00 0.00 O ATOM 235 OD2 ASP A 17 13.497 0.462 -1.944 1.00 0.00 O ATOM 0 H ASP A 17 10.255 3.332 -3.052 1.00 0.00 H new ATOM 0 HA ASP A 17 11.216 1.011 -4.619 1.00 0.00 H new ATOM 0 HB2 ASP A 17 11.368 1.658 -1.775 1.00 0.00 H new ATOM 0 HB3 ASP A 17 10.469 0.176 -2.031 1.00 0.00 H new ATOM 240 N ARG A 18 8.347 1.974 -4.221 1.00 0.00 N ATOM 241 CA ARG A 18 6.919 1.735 -4.347 1.00 0.00 C ATOM 242 C ARG A 18 6.621 0.971 -5.638 1.00 0.00 C ATOM 243 O ARG A 18 6.802 1.501 -6.733 1.00 0.00 O ATOM 244 CB ARG A 18 6.138 3.051 -4.349 1.00 0.00 C ATOM 245 CG ARG A 18 6.649 3.993 -3.257 1.00 0.00 C ATOM 246 CD ARG A 18 6.460 3.379 -1.869 1.00 0.00 C ATOM 247 NE ARG A 18 6.704 4.400 -0.826 1.00 0.00 N ATOM 248 CZ ARG A 18 5.949 5.494 -0.655 1.00 0.00 C ATOM 249 NH1 ARG A 18 4.899 5.716 -1.457 1.00 0.00 N ATOM 250 NH2 ARG A 18 6.245 6.367 0.318 1.00 0.00 N ATOM 0 H ARG A 18 8.639 2.930 -4.424 1.00 0.00 H new ATOM 0 HA ARG A 18 6.605 1.141 -3.489 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.232 3.532 -5.323 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.078 2.849 -4.194 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.705 4.208 -3.422 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.117 4.943 -3.314 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.449 2.983 -1.772 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.145 2.541 -1.737 1.00 0.00 H new ATOM 0 HE ARG A 18 7.496 4.263 -0.198 1.00 0.00 H new ATOM 0 HH11 ARG A 18 4.674 5.052 -2.198 1.00 0.00 H new ATOM 0 HH12 ARG A 18 4.325 6.549 -1.326 1.00 0.00 H new ATOM 0 HH21 ARG A 18 7.045 6.199 0.928 1.00 0.00 H new ATOM 0 HH22 ARG A 18 5.670 7.200 0.448 1.00 0.00 H new ATOM 264 N VAL A 19 6.169 -0.263 -5.467 1.00 0.00 N ATOM 265 CA VAL A 19 5.844 -1.105 -6.606 1.00 0.00 C ATOM 266 C VAL A 19 4.551 -0.604 -7.253 1.00 0.00 C ATOM 267 O VAL A 19 4.217 -1.000 -8.369 1.00 0.00 O ATOM 268 CB VAL A 19 5.765 -2.569 -6.168 1.00 0.00 C ATOM 269 CG1 VAL A 19 5.563 -3.491 -7.372 1.00 0.00 C ATOM 270 CG2 VAL A 19 7.007 -2.971 -5.371 1.00 0.00 C ATOM 0 H VAL A 19 6.020 -0.700 -4.557 1.00 0.00 H new ATOM 0 HA VAL A 19 6.629 -1.047 -7.360 1.00 0.00 H new ATOM 0 HB VAL A 19 4.899 -2.677 -5.515 1.00 0.00 H new ATOM 0 HG11 VAL A 19 5.510 -4.526 -7.033 1.00 0.00 H new ATOM 0 HG12 VAL A 19 4.635 -3.228 -7.880 1.00 0.00 H new ATOM 0 HG13 VAL A 19 6.399 -3.377 -8.062 1.00 0.00 H new ATOM 0 HG21 VAL A 19 6.925 -4.016 -5.072 1.00 0.00 H new ATOM 0 HG22 VAL A 19 7.895 -2.839 -5.990 1.00 0.00 H new ATOM 0 HG23 VAL A 19 7.088 -2.345 -4.483 1.00 0.00 H new ATOM 280 N ASP A 20 3.859 0.261 -6.525 1.00 0.00 N ATOM 281 CA ASP A 20 2.611 0.820 -7.015 1.00 0.00 C ATOM 282 C ASP A 20 1.619 -0.314 -7.283 1.00 0.00 C ATOM 283 O ASP A 20 1.836 -1.136 -8.172 1.00 0.00 O ATOM 284 CB ASP A 20 2.824 1.581 -8.324 1.00 0.00 C ATOM 285 CG ASP A 20 1.550 1.864 -9.123 1.00 0.00 C ATOM 286 OD1 ASP A 20 1.071 0.917 -9.782 1.00 0.00 O ATOM 287 OD2 ASP A 20 1.084 3.022 -9.056 1.00 0.00 O ATOM 0 H ASP A 20 4.139 0.588 -5.600 1.00 0.00 H new ATOM 0 HA ASP A 20 2.229 1.505 -6.258 1.00 0.00 H new ATOM 0 HB2 ASP A 20 3.312 2.529 -8.100 1.00 0.00 H new ATOM 0 HB3 ASP A 20 3.509 1.010 -8.951 1.00 0.00 H new ATOM 292 N CYS A 21 0.552 -0.321 -6.498 1.00 0.00 N ATOM 293 CA CYS A 21 -0.474 -1.341 -6.640 1.00 0.00 C ATOM 294 C CYS A 21 -1.385 -0.947 -7.804 1.00 0.00 C ATOM 295 O CYS A 21 -2.241 -1.727 -8.219 1.00 0.00 O ATOM 296 CB CYS A 21 -1.260 -1.537 -5.342 1.00 0.00 C ATOM 297 SG CYS A 21 -1.398 -3.275 -4.784 1.00 0.00 S ATOM 0 H CYS A 21 0.375 0.363 -5.762 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.007 -2.302 -6.854 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.784 -0.954 -4.554 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.263 -1.132 -5.476 1.00 0.00 H new ATOM 302 N GLY A 22 -1.170 0.263 -8.299 1.00 0.00 N ATOM 303 CA GLY A 22 -1.961 0.770 -9.407 1.00 0.00 C ATOM 304 C GLY A 22 -3.458 0.670 -9.104 1.00 0.00 C ATOM 305 O GLY A 22 -4.115 -0.285 -9.513 1.00 0.00 O ATOM 0 H GLY A 22 -0.459 0.907 -7.953 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.695 1.809 -9.603 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.731 0.206 -10.311 1.00 0.00 H new ATOM 309 N TYR A 23 -3.952 1.670 -8.389 1.00 0.00 N ATOM 310 CA TYR A 23 -5.358 1.707 -8.026 1.00 0.00 C ATOM 311 C TYR A 23 -5.858 3.149 -7.914 1.00 0.00 C ATOM 312 O TYR A 23 -5.115 4.037 -7.500 1.00 0.00 O ATOM 313 CB TYR A 23 -5.457 1.038 -6.654 1.00 0.00 C ATOM 314 CG TYR A 23 -6.731 0.214 -6.453 1.00 0.00 C ATOM 315 CD1 TYR A 23 -7.092 -0.736 -7.387 1.00 0.00 C ATOM 316 CD2 TYR A 23 -7.519 0.421 -5.339 1.00 0.00 C ATOM 317 CE1 TYR A 23 -8.291 -1.511 -7.199 1.00 0.00 C ATOM 318 CE2 TYR A 23 -8.717 -0.354 -5.151 1.00 0.00 C ATOM 319 CZ TYR A 23 -9.044 -1.282 -6.090 1.00 0.00 C ATOM 320 OH TYR A 23 -10.176 -2.015 -5.912 1.00 0.00 O ATOM 0 H TYR A 23 -3.403 2.461 -8.051 1.00 0.00 H new ATOM 0 HA TYR A 23 -5.962 1.204 -8.781 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -4.592 0.390 -6.514 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -5.408 1.806 -5.882 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -6.475 -0.898 -8.259 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -7.237 1.165 -4.608 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -8.586 -2.257 -7.922 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -9.342 -0.202 -4.284 1.00 0.00 H new ATOM 0 HH TYR A 23 -10.613 -1.745 -5.077 1.00 0.00 H new ATOM 330 N PRO A 24 -7.148 3.342 -8.300 1.00 0.00 N ATOM 331 CA PRO A 24 -7.756 4.660 -8.248 1.00 0.00 C ATOM 332 C PRO A 24 -8.092 5.052 -6.807 1.00 0.00 C ATOM 333 O PRO A 24 -7.357 5.812 -6.179 1.00 0.00 O ATOM 334 CB PRO A 24 -8.983 4.564 -9.139 1.00 0.00 C ATOM 335 CG PRO A 24 -9.276 3.079 -9.285 1.00 0.00 C ATOM 336 CD PRO A 24 -8.058 2.313 -8.796 1.00 0.00 C ATOM 0 HA PRO A 24 -7.087 5.446 -8.599 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -9.830 5.088 -8.695 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -8.798 5.023 -10.110 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -10.157 2.805 -8.705 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -9.490 2.833 -10.325 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.324 1.607 -8.009 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -7.603 1.737 -9.601 1.00 0.00 H new ATOM 344 N HIS A 25 -9.204 4.514 -6.326 1.00 0.00 N ATOM 345 CA HIS A 25 -9.646 4.798 -4.972 1.00 0.00 C ATOM 346 C HIS A 25 -8.646 4.215 -3.972 1.00 0.00 C ATOM 347 O HIS A 25 -8.711 3.032 -3.642 1.00 0.00 O ATOM 348 CB HIS A 25 -11.072 4.290 -4.749 1.00 0.00 C ATOM 349 CG HIS A 25 -11.152 3.026 -3.926 1.00 0.00 C ATOM 350 ND1 HIS A 25 -11.716 2.988 -2.663 1.00 0.00 N ATOM 351 CD2 HIS A 25 -10.734 1.757 -4.199 1.00 0.00 C ATOM 352 CE1 HIS A 25 -11.635 1.747 -2.206 1.00 0.00 C ATOM 353 NE2 HIS A 25 -11.026 0.986 -3.159 1.00 0.00 N ATOM 0 H HIS A 25 -9.811 3.884 -6.850 1.00 0.00 H new ATOM 0 HA HIS A 25 -9.677 5.876 -4.814 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -11.652 5.070 -4.255 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -11.539 4.111 -5.718 1.00 0.00 H new ATOM 0 HD1 HIS A 25 -12.125 3.781 -2.168 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -10.248 1.434 -5.108 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -11.989 1.399 -1.247 1.00 0.00 H new ATOM 362 N VAL A 26 -7.744 5.072 -3.518 1.00 0.00 N ATOM 363 CA VAL A 26 -6.731 4.657 -2.562 1.00 0.00 C ATOM 364 C VAL A 26 -6.766 5.590 -1.350 1.00 0.00 C ATOM 365 O VAL A 26 -6.650 6.806 -1.495 1.00 0.00 O ATOM 366 CB VAL A 26 -5.360 4.610 -3.240 1.00 0.00 C ATOM 367 CG1 VAL A 26 -5.300 3.487 -4.278 1.00 0.00 C ATOM 368 CG2 VAL A 26 -5.014 5.959 -3.873 1.00 0.00 C ATOM 0 H VAL A 26 -7.693 6.053 -3.794 1.00 0.00 H new ATOM 0 HA VAL A 26 -6.936 3.649 -2.202 1.00 0.00 H new ATOM 0 HB VAL A 26 -4.615 4.399 -2.473 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -4.315 3.475 -4.745 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -5.481 2.530 -3.789 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -6.061 3.655 -5.040 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.035 5.898 -4.348 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.765 6.213 -4.621 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -4.996 6.729 -3.102 1.00 0.00 H new ATOM 378 N THR A 27 -6.927 4.985 -0.183 1.00 0.00 N ATOM 379 CA THR A 27 -6.980 5.747 1.054 1.00 0.00 C ATOM 380 C THR A 27 -6.203 5.026 2.157 1.00 0.00 C ATOM 381 O THR A 27 -5.749 3.898 1.967 1.00 0.00 O ATOM 382 CB THR A 27 -8.451 5.983 1.402 1.00 0.00 C ATOM 383 OG1 THR A 27 -8.794 4.876 2.231 1.00 0.00 O ATOM 384 CG2 THR A 27 -9.370 5.838 0.187 1.00 0.00 C ATOM 0 H THR A 27 -7.023 3.976 -0.067 1.00 0.00 H new ATOM 0 HA THR A 27 -6.498 6.718 0.941 1.00 0.00 H new ATOM 0 HB THR A 27 -8.568 6.979 1.829 1.00 0.00 H new ATOM 0 HG1 THR A 27 -9.732 4.950 2.504 1.00 0.00 H new ATOM 0 HG21 THR A 27 -10.402 6.015 0.488 1.00 0.00 H new ATOM 0 HG22 THR A 27 -9.084 6.564 -0.574 1.00 0.00 H new ATOM 0 HG23 THR A 27 -9.279 4.831 -0.220 1.00 0.00 H new ATOM 392 N PRO A 28 -6.069 5.724 3.316 1.00 0.00 N ATOM 393 CA PRO A 28 -5.355 5.163 4.450 1.00 0.00 C ATOM 394 C PRO A 28 -6.194 4.093 5.152 1.00 0.00 C ATOM 395 O PRO A 28 -6.202 4.011 6.379 1.00 0.00 O ATOM 396 CB PRO A 28 -5.041 6.352 5.345 1.00 0.00 C ATOM 397 CG PRO A 28 -5.988 7.459 4.914 1.00 0.00 C ATOM 398 CD PRO A 28 -6.593 7.062 3.577 1.00 0.00 C ATOM 0 HA PRO A 28 -4.440 4.648 4.157 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -5.187 6.100 6.395 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -4.002 6.661 5.233 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -6.770 7.603 5.659 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -5.454 8.405 4.825 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -7.682 7.059 3.620 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -6.307 7.760 2.790 1.00 0.00 H new ATOM 406 N LYS A 29 -6.878 3.299 4.342 1.00 0.00 N ATOM 407 CA LYS A 29 -7.718 2.237 4.869 1.00 0.00 C ATOM 408 C LYS A 29 -8.314 1.439 3.707 1.00 0.00 C ATOM 409 O LYS A 29 -8.284 0.209 3.714 1.00 0.00 O ATOM 410 CB LYS A 29 -8.768 2.808 5.824 1.00 0.00 C ATOM 411 CG LYS A 29 -9.209 1.758 6.846 1.00 0.00 C ATOM 412 CD LYS A 29 -10.599 1.214 6.509 1.00 0.00 C ATOM 413 CE LYS A 29 -11.345 0.793 7.776 1.00 0.00 C ATOM 414 NZ LYS A 29 -12.341 1.820 8.156 1.00 0.00 N ATOM 0 H LYS A 29 -6.868 3.370 3.325 1.00 0.00 H new ATOM 0 HA LYS A 29 -7.124 1.542 5.463 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -8.360 3.676 6.342 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -9.632 3.153 5.256 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.489 0.940 6.865 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -9.219 2.198 7.843 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -11.173 1.975 5.981 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -10.506 0.361 5.837 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -11.843 -0.162 7.611 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -10.636 0.646 8.591 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -12.839 1.519 9.018 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -11.858 2.724 8.333 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -13.028 1.940 7.384 1.00 0.00 H new ATOM 428 N GLU A 30 -8.841 2.171 2.737 1.00 0.00 N ATOM 429 CA GLU A 30 -9.442 1.547 1.571 1.00 0.00 C ATOM 430 C GLU A 30 -8.363 0.913 0.692 1.00 0.00 C ATOM 431 O GLU A 30 -8.558 -0.174 0.149 1.00 0.00 O ATOM 432 CB GLU A 30 -10.273 2.557 0.776 1.00 0.00 C ATOM 433 CG GLU A 30 -11.770 2.294 0.951 1.00 0.00 C ATOM 434 CD GLU A 30 -12.237 2.696 2.351 1.00 0.00 C ATOM 435 OE1 GLU A 30 -12.304 3.920 2.597 1.00 0.00 O ATOM 436 OE2 GLU A 30 -12.518 1.771 3.143 1.00 0.00 O ATOM 0 H GLU A 30 -8.864 3.191 2.735 1.00 0.00 H new ATOM 0 HA GLU A 30 -10.115 0.760 1.911 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -10.037 3.568 1.107 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -10.011 2.498 -0.280 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -12.331 2.853 0.202 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -11.979 1.238 0.783 1.00 0.00 H new ATOM 443 N CYS A 31 -7.247 1.618 0.579 1.00 0.00 N ATOM 444 CA CYS A 31 -6.136 1.137 -0.225 1.00 0.00 C ATOM 445 C CYS A 31 -5.489 -0.041 0.506 1.00 0.00 C ATOM 446 O CYS A 31 -4.900 -0.919 -0.124 1.00 0.00 O ATOM 447 CB CYS A 31 -5.127 2.250 -0.518 1.00 0.00 C ATOM 448 SG CYS A 31 -3.436 1.669 -0.907 1.00 0.00 S ATOM 0 H CYS A 31 -7.088 2.519 1.031 1.00 0.00 H new ATOM 0 HA CYS A 31 -6.503 0.804 -1.196 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.494 2.843 -1.356 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.078 2.914 0.345 1.00 0.00 H new ATOM 453 N ASN A 32 -5.621 -0.023 1.824 1.00 0.00 N ATOM 454 CA ASN A 32 -5.056 -1.080 2.647 1.00 0.00 C ATOM 455 C ASN A 32 -6.135 -2.125 2.938 1.00 0.00 C ATOM 456 O ASN A 32 -5.897 -3.079 3.676 1.00 0.00 O ATOM 457 CB ASN A 32 -4.559 -0.529 3.985 1.00 0.00 C ATOM 458 CG ASN A 32 -5.475 -0.963 5.131 1.00 0.00 C ATOM 459 OD1 ASN A 32 -6.622 -0.560 5.229 1.00 0.00 O ATOM 460 ND2 ASN A 32 -4.906 -1.804 5.990 1.00 0.00 N ATOM 0 H ASN A 32 -6.111 0.706 2.343 1.00 0.00 H new ATOM 0 HA ASN A 32 -4.219 -1.520 2.104 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -3.544 -0.880 4.173 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -4.516 0.559 3.941 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -5.435 -2.151 6.790 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -3.941 -2.102 5.849 1.00 0.00 H new ATOM 467 N ASN A 33 -7.299 -1.910 2.341 1.00 0.00 N ATOM 468 CA ASN A 33 -8.415 -2.821 2.527 1.00 0.00 C ATOM 469 C ASN A 33 -8.530 -3.735 1.305 1.00 0.00 C ATOM 470 O ASN A 33 -8.794 -4.929 1.441 1.00 0.00 O ATOM 471 CB ASN A 33 -9.732 -2.057 2.672 1.00 0.00 C ATOM 472 CG ASN A 33 -10.916 -3.020 2.779 1.00 0.00 C ATOM 473 OD1 ASN A 33 -11.370 -3.598 1.805 1.00 0.00 O ATOM 474 ND2 ASN A 33 -11.389 -3.160 4.014 1.00 0.00 N ATOM 0 H ASN A 33 -7.493 -1.118 1.728 1.00 0.00 H new ATOM 0 HA ASN A 33 -8.232 -3.398 3.433 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -9.693 -1.423 3.558 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -9.871 -1.398 1.815 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -12.179 -3.781 4.190 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -10.962 -2.646 4.785 1.00 0.00 H new ATOM 481 N ARG A 34 -8.327 -3.139 0.139 1.00 0.00 N ATOM 482 CA ARG A 34 -8.405 -3.884 -1.106 1.00 0.00 C ATOM 483 C ARG A 34 -7.382 -5.022 -1.109 1.00 0.00 C ATOM 484 O ARG A 34 -7.588 -6.045 -1.760 1.00 0.00 O ATOM 485 CB ARG A 34 -8.149 -2.974 -2.309 1.00 0.00 C ATOM 486 CG ARG A 34 -8.776 -3.554 -3.578 1.00 0.00 C ATOM 487 CD ARG A 34 -8.044 -4.822 -4.022 1.00 0.00 C ATOM 488 NE ARG A 34 -7.891 -4.829 -5.494 1.00 0.00 N ATOM 489 CZ ARG A 34 -7.449 -5.880 -6.198 1.00 0.00 C ATOM 490 NH1 ARG A 34 -7.114 -7.015 -5.569 1.00 0.00 N ATOM 491 NH2 ARG A 34 -7.343 -5.797 -7.531 1.00 0.00 N ATOM 0 H ARG A 34 -8.109 -2.149 0.030 1.00 0.00 H new ATOM 0 HA ARG A 34 -9.411 -4.296 -1.184 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -8.562 -1.984 -2.115 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -7.076 -2.849 -2.453 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -9.827 -3.781 -3.398 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -8.742 -2.812 -4.376 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -7.065 -4.872 -3.546 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -8.599 -5.703 -3.702 1.00 0.00 H new ATOM 0 HE ARG A 34 -8.137 -3.981 -6.004 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -7.195 -7.079 -4.554 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -6.778 -7.815 -6.105 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -7.599 -4.934 -8.010 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -7.007 -6.597 -8.067 1.00 0.00 H new ATOM 505 N GLY A 35 -6.302 -4.805 -0.373 1.00 0.00 N ATOM 506 CA GLY A 35 -5.246 -5.800 -0.282 1.00 0.00 C ATOM 507 C GLY A 35 -3.922 -5.244 -0.809 1.00 0.00 C ATOM 508 O GLY A 35 -3.465 -5.632 -1.883 1.00 0.00 O ATOM 0 H GLY A 35 -6.135 -3.955 0.166 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.126 -6.114 0.755 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -5.526 -6.685 -0.853 1.00 0.00 H new ATOM 512 N CYS A 36 -3.343 -4.343 -0.029 1.00 0.00 N ATOM 513 CA CYS A 36 -2.080 -3.729 -0.404 1.00 0.00 C ATOM 514 C CYS A 36 -1.682 -2.740 0.694 1.00 0.00 C ATOM 515 O CYS A 36 -2.089 -2.888 1.845 1.00 0.00 O ATOM 516 CB CYS A 36 -2.163 -3.057 -1.775 1.00 0.00 C ATOM 517 SG CYS A 36 -0.823 -3.511 -2.936 1.00 0.00 S ATOM 0 H CYS A 36 -3.725 -4.023 0.861 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.312 -4.497 -0.495 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.120 -3.310 -2.231 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.153 -1.976 -1.635 1.00 0.00 H new ATOM 522 N CYS A 37 -0.892 -1.754 0.298 1.00 0.00 N ATOM 523 CA CYS A 37 -0.434 -0.741 1.234 1.00 0.00 C ATOM 524 C CYS A 37 -0.807 0.634 0.675 1.00 0.00 C ATOM 525 O CYS A 37 -0.883 0.814 -0.540 1.00 0.00 O ATOM 526 CB CYS A 37 1.067 -0.858 1.505 1.00 0.00 C ATOM 527 SG CYS A 37 1.519 -2.043 2.824 1.00 0.00 S ATOM 0 H CYS A 37 -0.557 -1.634 -0.658 1.00 0.00 H new ATOM 0 HA CYS A 37 -0.923 -0.886 2.197 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.566 -1.155 0.583 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.451 0.126 1.773 1.00 0.00 H new ATOM 532 N PHE A 38 -1.032 1.568 1.588 1.00 0.00 N ATOM 533 CA PHE A 38 -1.395 2.920 1.201 1.00 0.00 C ATOM 534 C PHE A 38 -0.344 3.927 1.672 1.00 0.00 C ATOM 535 O PHE A 38 0.587 3.567 2.391 1.00 0.00 O ATOM 536 CB PHE A 38 -2.728 3.237 1.882 1.00 0.00 C ATOM 537 CG PHE A 38 -3.171 4.694 1.735 1.00 0.00 C ATOM 538 CD1 PHE A 38 -3.803 5.102 0.601 1.00 0.00 C ATOM 539 CD2 PHE A 38 -2.933 5.582 2.737 1.00 0.00 C ATOM 540 CE1 PHE A 38 -4.214 6.454 0.465 1.00 0.00 C ATOM 541 CE2 PHE A 38 -3.344 6.934 2.601 1.00 0.00 C ATOM 542 CZ PHE A 38 -3.976 7.342 1.468 1.00 0.00 C ATOM 0 H PHE A 38 -0.970 1.415 2.594 1.00 0.00 H new ATOM 0 HA PHE A 38 -1.465 2.990 0.115 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.500 2.590 1.466 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -2.649 2.997 2.942 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -3.992 4.397 -0.195 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.431 5.258 3.637 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -4.716 6.778 -0.435 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -3.155 7.639 3.397 1.00 0.00 H new ATOM 0 HZ PHE A 38 -4.289 8.370 1.364 1.00 0.00 H new ATOM 552 N ASP A 39 -0.528 5.168 1.248 1.00 0.00 N ATOM 553 CA ASP A 39 0.393 6.230 1.617 1.00 0.00 C ATOM 554 C ASP A 39 -0.082 7.548 1.004 1.00 0.00 C ATOM 555 O ASP A 39 -0.661 7.560 -0.081 1.00 0.00 O ATOM 556 CB ASP A 39 1.801 5.945 1.091 1.00 0.00 C ATOM 557 CG ASP A 39 2.805 7.084 1.280 1.00 0.00 C ATOM 558 OD1 ASP A 39 3.084 7.405 2.455 1.00 0.00 O ATOM 559 OD2 ASP A 39 3.271 7.607 0.245 1.00 0.00 O ATOM 0 H ASP A 39 -1.302 5.463 0.652 1.00 0.00 H new ATOM 0 HA ASP A 39 0.419 6.290 2.705 1.00 0.00 H new ATOM 0 HB2 ASP A 39 2.186 5.055 1.590 1.00 0.00 H new ATOM 0 HB3 ASP A 39 1.735 5.711 0.028 1.00 0.00 H new ATOM 564 N SER A 40 0.179 8.628 1.727 1.00 0.00 N ATOM 565 CA SER A 40 -0.215 9.949 1.268 1.00 0.00 C ATOM 566 C SER A 40 0.889 10.962 1.577 1.00 0.00 C ATOM 567 O SER A 40 0.663 12.169 1.515 1.00 0.00 O ATOM 568 CB SER A 40 -1.532 10.386 1.912 1.00 0.00 C ATOM 569 OG SER A 40 -1.405 10.560 3.321 1.00 0.00 O ATOM 0 H SER A 40 0.658 8.615 2.627 1.00 0.00 H new ATOM 0 HA SER A 40 -0.367 9.905 0.189 1.00 0.00 H new ATOM 0 HB2 SER A 40 -1.864 11.320 1.460 1.00 0.00 H new ATOM 0 HB3 SER A 40 -2.301 9.641 1.706 1.00 0.00 H new ATOM 0 HG SER A 40 -2.266 10.841 3.695 1.00 0.00 H new ATOM 575 N ARG A 41 2.058 10.432 1.904 1.00 0.00 N ATOM 576 CA ARG A 41 3.198 11.275 2.224 1.00 0.00 C ATOM 577 C ARG A 41 3.547 12.170 1.033 1.00 0.00 C ATOM 578 O ARG A 41 3.867 13.345 1.208 1.00 0.00 O ATOM 579 CB ARG A 41 4.420 10.432 2.594 1.00 0.00 C ATOM 580 CG ARG A 41 5.251 11.118 3.680 1.00 0.00 C ATOM 581 CD ARG A 41 6.485 11.795 3.080 1.00 0.00 C ATOM 582 NE ARG A 41 7.440 12.150 4.154 1.00 0.00 N ATOM 583 CZ ARG A 41 7.235 13.125 5.050 1.00 0.00 C ATOM 584 NH1 ARG A 41 6.107 13.848 5.007 1.00 0.00 N ATOM 585 NH2 ARG A 41 8.157 13.377 5.989 1.00 0.00 N ATOM 0 H ARG A 41 2.241 9.430 1.954 1.00 0.00 H new ATOM 0 HA ARG A 41 2.924 11.892 3.079 1.00 0.00 H new ATOM 0 HB2 ARG A 41 4.097 9.451 2.943 1.00 0.00 H new ATOM 0 HB3 ARG A 41 5.035 10.269 1.709 1.00 0.00 H new ATOM 0 HG2 ARG A 41 4.641 11.859 4.197 1.00 0.00 H new ATOM 0 HG3 ARG A 41 5.560 10.384 4.424 1.00 0.00 H new ATOM 0 HD2 ARG A 41 6.963 11.128 2.363 1.00 0.00 H new ATOM 0 HD3 ARG A 41 6.189 12.691 2.534 1.00 0.00 H new ATOM 0 HE ARG A 41 8.309 11.619 4.216 1.00 0.00 H new ATOM 0 HH11 ARG A 41 5.405 13.656 4.292 1.00 0.00 H new ATOM 0 HH12 ARG A 41 5.951 14.590 5.689 1.00 0.00 H new ATOM 0 HH21 ARG A 41 9.015 12.827 6.022 1.00 0.00 H new ATOM 0 HH22 ARG A 41 8.001 14.119 6.671 1.00 0.00 H new ATOM 599 N ILE A 42 3.472 11.581 -0.151 1.00 0.00 N ATOM 600 CA ILE A 42 3.776 12.310 -1.371 1.00 0.00 C ATOM 601 C ILE A 42 2.991 11.700 -2.534 1.00 0.00 C ATOM 602 O ILE A 42 2.951 10.480 -2.688 1.00 0.00 O ATOM 603 CB ILE A 42 5.287 12.357 -1.605 1.00 0.00 C ATOM 604 CG1 ILE A 42 5.986 11.188 -0.909 1.00 0.00 C ATOM 605 CG2 ILE A 42 5.867 13.707 -1.179 1.00 0.00 C ATOM 606 CD1 ILE A 42 5.499 9.848 -1.465 1.00 0.00 C ATOM 0 H ILE A 42 3.205 10.607 -0.292 1.00 0.00 H new ATOM 0 HA ILE A 42 3.459 13.349 -1.283 1.00 0.00 H new ATOM 0 HB ILE A 42 5.470 12.251 -2.674 1.00 0.00 H new ATOM 0 HG12 ILE A 42 7.064 11.272 -1.045 1.00 0.00 H new ATOM 0 HG13 ILE A 42 5.795 11.232 0.163 1.00 0.00 H new ATOM 0 HG21 ILE A 42 6.942 13.713 -1.356 1.00 0.00 H new ATOM 0 HG22 ILE A 42 5.399 14.503 -1.758 1.00 0.00 H new ATOM 0 HG23 ILE A 42 5.673 13.868 -0.119 1.00 0.00 H new ATOM 0 HD11 ILE A 42 6.012 9.034 -0.953 1.00 0.00 H new ATOM 0 HD12 ILE A 42 4.424 9.757 -1.306 1.00 0.00 H new ATOM 0 HD13 ILE A 42 5.713 9.797 -2.533 1.00 0.00 H new ATOM 618 N PRO A 43 2.372 12.599 -3.344 1.00 0.00 N ATOM 619 CA PRO A 43 1.591 12.162 -4.489 1.00 0.00 C ATOM 620 C PRO A 43 2.501 11.707 -5.632 1.00 0.00 C ATOM 621 O PRO A 43 2.158 10.789 -6.376 1.00 0.00 O ATOM 622 CB PRO A 43 0.728 13.358 -4.857 1.00 0.00 C ATOM 623 CG PRO A 43 1.386 14.563 -4.206 1.00 0.00 C ATOM 624 CD PRO A 43 2.398 14.051 -3.193 1.00 0.00 C ATOM 0 HA PRO A 43 0.971 11.293 -4.268 1.00 0.00 H new ATOM 0 HB2 PRO A 43 0.672 13.481 -5.939 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -0.293 13.229 -4.497 1.00 0.00 H new ATOM 0 HG2 PRO A 43 1.877 15.182 -4.957 1.00 0.00 H new ATOM 0 HG3 PRO A 43 0.639 15.188 -3.717 1.00 0.00 H new ATOM 0 HD2 PRO A 43 3.392 14.452 -3.390 1.00 0.00 H new ATOM 0 HD3 PRO A 43 2.129 14.349 -2.179 1.00 0.00 H new ATOM 632 N GLY A 44 3.643 12.370 -5.736 1.00 0.00 N ATOM 633 CA GLY A 44 4.605 12.045 -6.775 1.00 0.00 C ATOM 634 C GLY A 44 4.764 10.531 -6.921 1.00 0.00 C ATOM 635 O GLY A 44 4.953 10.027 -8.027 1.00 0.00 O ATOM 0 H GLY A 44 3.924 13.131 -5.118 1.00 0.00 H new ATOM 0 HA2 GLY A 44 4.280 12.473 -7.723 1.00 0.00 H new ATOM 0 HA3 GLY A 44 5.569 12.494 -6.536 1.00 0.00 H new ATOM 639 N VAL A 45 4.682 9.847 -5.789 1.00 0.00 N ATOM 640 CA VAL A 45 4.815 8.400 -5.777 1.00 0.00 C ATOM 641 C VAL A 45 3.423 7.765 -5.766 1.00 0.00 C ATOM 642 O VAL A 45 2.422 8.458 -5.593 1.00 0.00 O ATOM 643 CB VAL A 45 5.680 7.964 -4.593 1.00 0.00 C ATOM 644 CG1 VAL A 45 6.766 9.001 -4.296 1.00 0.00 C ATOM 645 CG2 VAL A 45 4.822 7.699 -3.355 1.00 0.00 C ATOM 0 H VAL A 45 4.525 10.268 -4.873 1.00 0.00 H new ATOM 0 HA VAL A 45 5.323 8.055 -6.678 1.00 0.00 H new ATOM 0 HB VAL A 45 6.173 7.031 -4.864 1.00 0.00 H new ATOM 0 HG11 VAL A 45 7.367 8.667 -3.450 1.00 0.00 H new ATOM 0 HG12 VAL A 45 7.405 9.119 -5.171 1.00 0.00 H new ATOM 0 HG13 VAL A 45 6.300 9.957 -4.055 1.00 0.00 H new ATOM 0 HG21 VAL A 45 5.462 7.391 -2.528 1.00 0.00 H new ATOM 0 HG22 VAL A 45 4.288 8.609 -3.081 1.00 0.00 H new ATOM 0 HG23 VAL A 45 4.104 6.908 -3.572 1.00 0.00 H new ATOM 655 N PRO A 46 3.404 6.419 -5.959 1.00 0.00 N ATOM 656 CA PRO A 46 2.152 5.682 -5.973 1.00 0.00 C ATOM 657 C PRO A 46 1.594 5.522 -4.558 1.00 0.00 C ATOM 658 O PRO A 46 1.883 4.537 -3.880 1.00 0.00 O ATOM 659 CB PRO A 46 2.484 4.354 -6.635 1.00 0.00 C ATOM 660 CG PRO A 46 3.995 4.210 -6.545 1.00 0.00 C ATOM 661 CD PRO A 46 4.571 5.565 -6.168 1.00 0.00 C ATOM 0 HA PRO A 46 1.366 6.200 -6.522 1.00 0.00 H new ATOM 0 HB2 PRO A 46 1.982 3.529 -6.129 1.00 0.00 H new ATOM 0 HB3 PRO A 46 2.151 4.341 -7.673 1.00 0.00 H new ATOM 0 HG2 PRO A 46 4.263 3.461 -5.800 1.00 0.00 H new ATOM 0 HG3 PRO A 46 4.404 3.873 -7.498 1.00 0.00 H new ATOM 0 HD2 PRO A 46 5.180 5.499 -5.267 1.00 0.00 H new ATOM 0 HD3 PRO A 46 5.212 5.957 -6.958 1.00 0.00 H new ATOM 669 N TRP A 47 0.804 6.506 -4.153 1.00 0.00 N ATOM 670 CA TRP A 47 0.203 6.486 -2.830 1.00 0.00 C ATOM 671 C TRP A 47 -0.009 5.025 -2.429 1.00 0.00 C ATOM 672 O TRP A 47 0.494 4.582 -1.397 1.00 0.00 O ATOM 673 CB TRP A 47 -1.088 7.307 -2.803 1.00 0.00 C ATOM 674 CG TRP A 47 -0.880 8.783 -2.457 1.00 0.00 C ATOM 675 CD1 TRP A 47 0.198 9.542 -2.695 1.00 0.00 C ATOM 676 CD2 TRP A 47 -1.824 9.652 -1.795 1.00 0.00 C ATOM 677 NE1 TRP A 47 0.019 10.832 -2.238 1.00 0.00 N ATOM 678 CE2 TRP A 47 -1.249 10.901 -1.673 1.00 0.00 C ATOM 679 CE3 TRP A 47 -3.120 9.392 -1.316 1.00 0.00 C ATOM 680 CZ2 TRP A 47 -1.898 11.988 -1.075 1.00 0.00 C ATOM 681 CZ3 TRP A 47 -3.754 10.488 -0.720 1.00 0.00 C ATOM 682 CH2 TRP A 47 -3.190 11.752 -0.590 1.00 0.00 C ATOM 0 H TRP A 47 0.566 7.322 -4.717 1.00 0.00 H new ATOM 0 HA TRP A 47 0.862 6.955 -2.099 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -1.571 7.238 -3.778 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -1.771 6.867 -2.077 1.00 0.00 H new ATOM 0 HD1 TRP A 47 1.094 9.189 -3.183 1.00 0.00 H new ATOM 0 HE1 TRP A 47 0.693 11.595 -2.303 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -3.589 8.423 -1.401 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -1.427 12.956 -0.992 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -4.752 10.342 -0.334 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -3.746 12.548 -0.117 1.00 0.00 H new ATOM 693 N CYS A 48 -0.754 4.317 -3.264 1.00 0.00 N ATOM 694 CA CYS A 48 -1.039 2.915 -3.009 1.00 0.00 C ATOM 695 C CYS A 48 0.040 2.074 -3.694 1.00 0.00 C ATOM 696 O CYS A 48 0.131 2.053 -4.920 1.00 0.00 O ATOM 697 CB CYS A 48 -2.444 2.529 -3.474 1.00 0.00 C ATOM 698 SG CYS A 48 -3.133 1.033 -2.678 1.00 0.00 S ATOM 0 H CYS A 48 -1.169 4.688 -4.119 1.00 0.00 H new ATOM 0 HA CYS A 48 -1.019 2.727 -1.936 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -3.116 3.366 -3.285 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -2.424 2.373 -4.553 1.00 0.00 H new ATOM 703 N PHE A 49 0.831 1.400 -2.871 1.00 0.00 N ATOM 704 CA PHE A 49 1.899 0.559 -3.383 1.00 0.00 C ATOM 705 C PHE A 49 1.934 -0.787 -2.655 1.00 0.00 C ATOM 706 O PHE A 49 1.312 -0.945 -1.606 1.00 0.00 O ATOM 707 CB PHE A 49 3.213 1.298 -3.123 1.00 0.00 C ATOM 708 CG PHE A 49 3.339 1.867 -1.709 1.00 0.00 C ATOM 709 CD1 PHE A 49 3.473 1.027 -0.647 1.00 0.00 C ATOM 710 CD2 PHE A 49 3.316 3.213 -1.512 1.00 0.00 C ATOM 711 CE1 PHE A 49 3.589 1.555 0.666 1.00 0.00 C ATOM 712 CE2 PHE A 49 3.433 3.741 -0.199 1.00 0.00 C ATOM 713 CZ PHE A 49 3.567 2.901 0.862 1.00 0.00 C ATOM 0 H PHE A 49 0.753 1.420 -1.854 1.00 0.00 H new ATOM 0 HA PHE A 49 1.743 0.365 -4.444 1.00 0.00 H new ATOM 0 HB2 PHE A 49 4.043 0.616 -3.304 1.00 0.00 H new ATOM 0 HB3 PHE A 49 3.308 2.113 -3.841 1.00 0.00 H new ATOM 0 HD1 PHE A 49 3.491 -0.042 -0.803 1.00 0.00 H new ATOM 0 HD2 PHE A 49 3.209 3.880 -2.355 1.00 0.00 H new ATOM 0 HE1 PHE A 49 3.695 0.888 1.509 1.00 0.00 H new ATOM 0 HE2 PHE A 49 3.416 4.810 -0.043 1.00 0.00 H new ATOM 0 HZ PHE A 49 3.656 3.303 1.861 1.00 0.00 H new ATOM 723 N LYS A 50 2.666 -1.722 -3.242 1.00 0.00 N ATOM 724 CA LYS A 50 2.789 -3.049 -2.663 1.00 0.00 C ATOM 725 C LYS A 50 3.581 -2.960 -1.357 1.00 0.00 C ATOM 726 O LYS A 50 4.273 -1.972 -1.113 1.00 0.00 O ATOM 727 CB LYS A 50 3.387 -4.024 -3.680 1.00 0.00 C ATOM 728 CG LYS A 50 2.620 -3.977 -5.003 1.00 0.00 C ATOM 729 CD LYS A 50 2.854 -5.249 -5.819 1.00 0.00 C ATOM 730 CE LYS A 50 1.931 -6.377 -5.353 1.00 0.00 C ATOM 731 NZ LYS A 50 1.739 -7.370 -6.434 1.00 0.00 N ATOM 0 H LYS A 50 3.180 -1.587 -4.113 1.00 0.00 H new ATOM 0 HA LYS A 50 1.806 -3.448 -2.413 1.00 0.00 H new ATOM 0 HB2 LYS A 50 4.434 -3.776 -3.854 1.00 0.00 H new ATOM 0 HB3 LYS A 50 3.362 -5.036 -3.277 1.00 0.00 H new ATOM 0 HG2 LYS A 50 1.555 -3.858 -4.806 1.00 0.00 H new ATOM 0 HG3 LYS A 50 2.936 -3.108 -5.580 1.00 0.00 H new ATOM 0 HD2 LYS A 50 2.680 -5.045 -6.875 1.00 0.00 H new ATOM 0 HD3 LYS A 50 3.894 -5.561 -5.722 1.00 0.00 H new ATOM 0 HE2 LYS A 50 2.356 -6.864 -4.475 1.00 0.00 H new ATOM 0 HE3 LYS A 50 0.967 -5.966 -5.054 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 1.110 -8.128 -6.101 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 1.313 -6.905 -7.261 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 2.659 -7.775 -6.701 1.00 0.00 H new ATOM 745 N PRO A 51 3.450 -4.032 -0.531 1.00 0.00 N ATOM 746 CA PRO A 51 4.145 -4.084 0.744 1.00 0.00 C ATOM 747 C PRO A 51 5.634 -4.375 0.545 1.00 0.00 C ATOM 748 O PRO A 51 5.997 -5.359 -0.097 1.00 0.00 O ATOM 749 CB PRO A 51 3.430 -5.164 1.539 1.00 0.00 C ATOM 750 CG PRO A 51 2.666 -5.994 0.520 1.00 0.00 C ATOM 751 CD PRO A 51 2.640 -5.219 -0.787 1.00 0.00 C ATOM 0 HA PRO A 51 4.118 -3.133 1.276 1.00 0.00 H new ATOM 0 HB2 PRO A 51 4.141 -5.779 2.090 1.00 0.00 H new ATOM 0 HB3 PRO A 51 2.753 -4.726 2.272 1.00 0.00 H new ATOM 0 HG2 PRO A 51 3.146 -6.963 0.380 1.00 0.00 H new ATOM 0 HG3 PRO A 51 1.652 -6.188 0.869 1.00 0.00 H new ATOM 0 HD2 PRO A 51 3.051 -5.810 -1.606 1.00 0.00 H new ATOM 0 HD3 PRO A 51 1.622 -4.950 -1.068 1.00 0.00 H new ATOM 759 N LEU A 52 6.456 -3.501 1.108 1.00 0.00 N ATOM 760 CA LEU A 52 7.897 -3.653 1.001 1.00 0.00 C ATOM 761 C LEU A 52 8.252 -5.141 1.017 1.00 0.00 C ATOM 762 O LEU A 52 7.685 -5.909 1.792 1.00 0.00 O ATOM 763 CB LEU A 52 8.604 -2.840 2.088 1.00 0.00 C ATOM 764 CG LEU A 52 10.110 -3.069 2.223 1.00 0.00 C ATOM 765 CD1 LEU A 52 10.739 -2.039 3.164 1.00 0.00 C ATOM 766 CD2 LEU A 52 10.410 -4.504 2.662 1.00 0.00 C ATOM 0 H LEU A 52 6.151 -2.685 1.639 1.00 0.00 H new ATOM 0 HA LEU A 52 8.253 -3.251 0.052 1.00 0.00 H new ATOM 0 HB2 LEU A 52 8.434 -1.782 1.891 1.00 0.00 H new ATOM 0 HB3 LEU A 52 8.135 -3.066 3.046 1.00 0.00 H new ATOM 0 HG LEU A 52 10.565 -2.930 1.242 1.00 0.00 H new ATOM 0 HD11 LEU A 52 11.810 -2.224 3.242 1.00 0.00 H new ATOM 0 HD12 LEU A 52 10.572 -1.037 2.770 1.00 0.00 H new ATOM 0 HD13 LEU A 52 10.283 -2.122 4.151 1.00 0.00 H new ATOM 0 HD21 LEU A 52 11.488 -4.640 2.750 1.00 0.00 H new ATOM 0 HD22 LEU A 52 9.940 -4.695 3.627 1.00 0.00 H new ATOM 0 HD23 LEU A 52 10.016 -5.201 1.922 1.00 0.00 H new ATOM 778 N GLN A 53 9.188 -5.503 0.152 1.00 0.00 N ATOM 779 CA GLN A 53 9.625 -6.885 0.057 1.00 0.00 C ATOM 780 C GLN A 53 10.248 -7.337 1.380 1.00 0.00 C ATOM 781 O GLN A 53 11.470 -7.386 1.510 1.00 0.00 O ATOM 782 CB GLN A 53 10.606 -7.072 -1.102 1.00 0.00 C ATOM 783 CG GLN A 53 9.888 -7.596 -2.348 1.00 0.00 C ATOM 784 CD GLN A 53 9.682 -6.479 -3.373 1.00 0.00 C ATOM 785 OE1 GLN A 53 10.154 -6.538 -4.497 1.00 0.00 O ATOM 786 NE2 GLN A 53 8.953 -5.461 -2.925 1.00 0.00 N ATOM 0 H GLN A 53 9.656 -4.863 -0.490 1.00 0.00 H new ATOM 0 HA GLN A 53 8.753 -7.508 -0.144 1.00 0.00 H new ATOM 0 HB2 GLN A 53 11.091 -6.123 -1.329 1.00 0.00 H new ATOM 0 HB3 GLN A 53 11.391 -7.769 -0.810 1.00 0.00 H new ATOM 0 HG2 GLN A 53 10.470 -8.402 -2.795 1.00 0.00 H new ATOM 0 HG3 GLN A 53 8.923 -8.018 -2.066 1.00 0.00 H new ATOM 0 HE21 GLN A 53 8.588 -5.475 -1.973 1.00 0.00 H new ATOM 0 HE22 GLN A 53 8.759 -4.666 -3.534 1.00 0.00 H new