USER MOD reduce.3.24.130724 H: found=0, std=0, add=323, rem=0, adj=5 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= -0.16 K(o=-0.16,f=-1.3!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot -140:sc= -4.11! USER MOD Single : A 25 HIS : no HE2:sc= -6.26! C(o=-6.3!,f=-3.1!) USER MOD Single : A 27 THR OG1 : rot 140:sc= -2.02! USER MOD Single : A 29 LYS NZ :NH3+ 169:sc= -0.0399 (180deg=-0.243) USER MOD Single : A 32 ASN : amide:sc= -4.38! C(o=-4.4!,f=-8.2!) USER MOD Single : A 33 ASN : amide:sc= -0.192 K(o=-0.19,f=-1.5) 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= -6.14! C(o=-6.1!,f=-5.4!) USER MOD ----------------------------------------------------------------- ATOM 129 N GLN A 10 5.277 -3.167 6.499 1.00 0.00 N ATOM 130 CA GLN A 10 5.001 -3.580 5.133 1.00 0.00 C ATOM 131 C GLN A 10 4.867 -2.356 4.226 1.00 0.00 C ATOM 132 O GLN A 10 5.215 -2.411 3.047 1.00 0.00 O ATOM 133 CB GLN A 10 3.746 -4.453 5.067 1.00 0.00 C ATOM 134 CG GLN A 10 3.499 -5.159 6.401 1.00 0.00 C ATOM 135 CD GLN A 10 2.863 -6.534 6.184 1.00 0.00 C ATOM 136 OE1 GLN A 10 3.128 -7.222 5.213 1.00 0.00 O ATOM 137 NE2 GLN A 10 2.012 -6.894 7.141 1.00 0.00 N ATOM 0 HA GLN A 10 5.839 -4.180 4.779 1.00 0.00 H new ATOM 0 HB2 GLN A 10 2.883 -3.837 4.812 1.00 0.00 H new ATOM 0 HB3 GLN A 10 3.855 -5.193 4.274 1.00 0.00 H new ATOM 0 HG2 GLN A 10 4.441 -5.271 6.937 1.00 0.00 H new ATOM 0 HG3 GLN A 10 2.848 -4.547 7.025 1.00 0.00 H new ATOM 0 HE21 GLN A 10 1.835 -6.269 7.928 1.00 0.00 H new ATOM 0 HE22 GLN A 10 1.536 -7.795 7.088 1.00 0.00 H new ATOM 146 N CYS A 11 4.360 -1.279 4.809 1.00 0.00 N ATOM 147 CA CYS A 11 4.175 -0.044 4.067 1.00 0.00 C ATOM 148 C CYS A 11 5.200 0.976 4.568 1.00 0.00 C ATOM 149 O CYS A 11 4.873 2.145 4.764 1.00 0.00 O ATOM 150 CB CYS A 11 2.743 0.480 4.189 1.00 0.00 C ATOM 151 SG CYS A 11 1.482 -0.803 4.525 1.00 0.00 S ATOM 0 H CYS A 11 4.072 -1.237 5.787 1.00 0.00 H new ATOM 0 HA CYS A 11 4.336 -0.228 3.005 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.709 1.221 4.988 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.480 0.995 3.265 1.00 0.00 H new ATOM 156 N ALA A 12 6.419 0.494 4.762 1.00 0.00 N ATOM 157 CA ALA A 12 7.494 1.349 5.237 1.00 0.00 C ATOM 158 C ALA A 12 8.506 1.562 4.109 1.00 0.00 C ATOM 159 O ALA A 12 9.714 1.501 4.335 1.00 0.00 O ATOM 160 CB ALA A 12 8.130 0.726 6.481 1.00 0.00 C ATOM 0 H ALA A 12 6.686 -0.477 4.599 1.00 0.00 H new ATOM 0 HA ALA A 12 7.108 2.327 5.523 1.00 0.00 H new ATOM 0 HB1 ALA A 12 8.936 1.367 6.837 1.00 0.00 H new ATOM 0 HB2 ALA A 12 7.377 0.623 7.262 1.00 0.00 H new ATOM 0 HB3 ALA A 12 8.531 -0.256 6.231 1.00 0.00 H new ATOM 166 N VAL A 13 7.976 1.808 2.920 1.00 0.00 N ATOM 167 CA VAL A 13 8.818 2.030 1.757 1.00 0.00 C ATOM 168 C VAL A 13 9.225 3.504 1.702 1.00 0.00 C ATOM 169 O VAL A 13 8.465 4.377 2.117 1.00 0.00 O ATOM 170 CB VAL A 13 8.097 1.561 0.492 1.00 0.00 C ATOM 171 CG1 VAL A 13 9.075 0.906 -0.486 1.00 0.00 C ATOM 172 CG2 VAL A 13 6.947 0.612 0.836 1.00 0.00 C ATOM 0 H VAL A 13 6.974 1.858 2.737 1.00 0.00 H new ATOM 0 HA VAL A 13 9.733 1.442 1.830 1.00 0.00 H new ATOM 0 HB VAL A 13 7.673 2.438 0.004 1.00 0.00 H new ATOM 0 HG11 VAL A 13 8.537 0.582 -1.377 1.00 0.00 H new ATOM 0 HG12 VAL A 13 9.844 1.625 -0.769 1.00 0.00 H new ATOM 0 HG13 VAL A 13 9.542 0.044 -0.010 1.00 0.00 H new ATOM 0 HG21 VAL A 13 6.451 0.294 -0.081 1.00 0.00 H new ATOM 0 HG22 VAL A 13 7.339 -0.261 1.358 1.00 0.00 H new ATOM 0 HG23 VAL A 13 6.230 1.126 1.476 1.00 0.00 H new ATOM 182 N PRO A 14 10.455 3.741 1.171 1.00 0.00 N ATOM 183 CA PRO A 14 10.972 5.094 1.056 1.00 0.00 C ATOM 184 C PRO A 14 10.293 5.845 -0.092 1.00 0.00 C ATOM 185 O PRO A 14 10.613 7.002 -0.356 1.00 0.00 O ATOM 186 CB PRO A 14 12.469 4.927 0.854 1.00 0.00 C ATOM 187 CG PRO A 14 12.671 3.491 0.399 1.00 0.00 C ATOM 188 CD PRO A 14 11.382 2.731 0.669 1.00 0.00 C ATOM 0 HA PRO A 14 10.768 5.699 1.939 1.00 0.00 H new ATOM 0 HB2 PRO A 14 12.843 5.629 0.109 1.00 0.00 H new ATOM 0 HB3 PRO A 14 13.012 5.124 1.778 1.00 0.00 H new ATOM 0 HG2 PRO A 14 12.919 3.458 -0.662 1.00 0.00 H new ATOM 0 HG3 PRO A 14 13.503 3.034 0.935 1.00 0.00 H new ATOM 0 HD2 PRO A 14 11.002 2.261 -0.238 1.00 0.00 H new ATOM 0 HD3 PRO A 14 11.536 1.937 1.399 1.00 0.00 H new ATOM 196 N ALA A 15 9.369 5.154 -0.743 1.00 0.00 N ATOM 197 CA ALA A 15 8.643 5.741 -1.857 1.00 0.00 C ATOM 198 C ALA A 15 9.393 5.452 -3.158 1.00 0.00 C ATOM 199 O ALA A 15 8.806 5.486 -4.239 1.00 0.00 O ATOM 200 CB ALA A 15 8.456 7.239 -1.612 1.00 0.00 C ATOM 0 H ALA A 15 9.106 4.194 -0.521 1.00 0.00 H new ATOM 0 HA ALA A 15 7.651 5.299 -1.944 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.912 7.679 -2.447 1.00 0.00 H new ATOM 0 HB2 ALA A 15 7.892 7.390 -0.692 1.00 0.00 H new ATOM 0 HB3 ALA A 15 9.431 7.717 -1.522 1.00 0.00 H new ATOM 206 N LYS A 16 10.681 5.174 -3.013 1.00 0.00 N ATOM 207 CA LYS A 16 11.518 4.879 -4.163 1.00 0.00 C ATOM 208 C LYS A 16 11.558 3.366 -4.385 1.00 0.00 C ATOM 209 O LYS A 16 12.384 2.869 -5.149 1.00 0.00 O ATOM 210 CB LYS A 16 12.900 5.513 -3.997 1.00 0.00 C ATOM 211 CG LYS A 16 13.637 4.915 -2.796 1.00 0.00 C ATOM 212 CD LYS A 16 14.144 3.506 -3.110 1.00 0.00 C ATOM 213 CE LYS A 16 15.347 3.149 -2.236 1.00 0.00 C ATOM 214 NZ LYS A 16 16.463 2.647 -3.069 1.00 0.00 N ATOM 0 H LYS A 16 11.165 5.147 -2.116 1.00 0.00 H new ATOM 0 HA LYS A 16 11.096 5.323 -5.065 1.00 0.00 H new ATOM 0 HB2 LYS A 16 13.487 5.357 -4.902 1.00 0.00 H new ATOM 0 HB3 LYS A 16 12.797 6.590 -3.865 1.00 0.00 H new ATOM 0 HG2 LYS A 16 14.476 5.555 -2.524 1.00 0.00 H new ATOM 0 HG3 LYS A 16 12.970 4.882 -1.935 1.00 0.00 H new ATOM 0 HD2 LYS A 16 13.344 2.783 -2.947 1.00 0.00 H new ATOM 0 HD3 LYS A 16 14.422 3.442 -4.162 1.00 0.00 H new ATOM 0 HE2 LYS A 16 15.670 4.026 -1.676 1.00 0.00 H new ATOM 0 HE3 LYS A 16 15.061 2.392 -1.506 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 17.272 2.409 -2.460 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 16.157 1.797 -3.585 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 16.746 3.381 -3.749 1.00 0.00 H new ATOM 228 N ASP A 17 10.655 2.676 -3.703 1.00 0.00 N ATOM 229 CA ASP A 17 10.577 1.229 -3.816 1.00 0.00 C ATOM 230 C ASP A 17 9.109 0.807 -3.896 1.00 0.00 C ATOM 231 O ASP A 17 8.780 -0.355 -3.663 1.00 0.00 O ATOM 232 CB ASP A 17 11.200 0.547 -2.597 1.00 0.00 C ATOM 233 CG ASP A 17 12.426 -0.318 -2.895 1.00 0.00 C ATOM 234 OD1 ASP A 17 13.003 -0.126 -3.987 1.00 0.00 O ATOM 235 OD2 ASP A 17 12.758 -1.151 -2.025 1.00 0.00 O ATOM 0 H ASP A 17 9.971 3.092 -3.070 1.00 0.00 H new ATOM 0 HA ASP A 17 11.121 0.931 -4.712 1.00 0.00 H new ATOM 0 HB2 ASP A 17 11.482 1.314 -1.875 1.00 0.00 H new ATOM 0 HB3 ASP A 17 10.442 -0.075 -2.121 1.00 0.00 H new ATOM 240 N ARG A 18 8.265 1.774 -4.226 1.00 0.00 N ATOM 241 CA ARG A 18 6.840 1.516 -4.339 1.00 0.00 C ATOM 242 C ARG A 18 6.540 0.743 -5.625 1.00 0.00 C ATOM 243 O ARG A 18 6.809 1.228 -6.723 1.00 0.00 O ATOM 244 CB ARG A 18 6.043 2.823 -4.341 1.00 0.00 C ATOM 245 CG ARG A 18 6.517 3.756 -3.226 1.00 0.00 C ATOM 246 CD ARG A 18 6.235 3.152 -1.848 1.00 0.00 C ATOM 247 NE ARG A 18 6.336 4.198 -0.806 1.00 0.00 N ATOM 248 CZ ARG A 18 5.517 5.255 -0.721 1.00 0.00 C ATOM 249 NH1 ARG A 18 4.531 5.413 -1.615 1.00 0.00 N ATOM 250 NH2 ARG A 18 5.684 6.154 0.258 1.00 0.00 N ATOM 0 H ARG A 18 8.541 2.737 -4.419 1.00 0.00 H new ATOM 0 HA ARG A 18 6.541 0.921 -3.476 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.153 3.318 -5.306 1.00 0.00 H new ATOM 0 HB3 ARG A 18 4.982 2.607 -4.213 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.585 3.943 -3.333 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.014 4.719 -3.315 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.240 2.708 -1.833 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.945 2.351 -1.641 1.00 0.00 H new ATOM 0 HE ARG A 18 7.075 4.109 -0.109 1.00 0.00 H new ATOM 0 HH11 ARG A 18 4.404 4.728 -2.360 1.00 0.00 H new ATOM 0 HH12 ARG A 18 3.908 6.218 -1.550 1.00 0.00 H new ATOM 0 HH21 ARG A 18 6.434 6.034 0.938 1.00 0.00 H new ATOM 0 HH22 ARG A 18 5.061 6.959 0.323 1.00 0.00 H new ATOM 264 N VAL A 19 5.988 -0.449 -5.445 1.00 0.00 N ATOM 265 CA VAL A 19 5.650 -1.294 -6.577 1.00 0.00 C ATOM 266 C VAL A 19 4.395 -0.747 -7.260 1.00 0.00 C ATOM 267 O VAL A 19 4.027 -1.198 -8.344 1.00 0.00 O ATOM 268 CB VAL A 19 5.496 -2.746 -6.118 1.00 0.00 C ATOM 269 CG1 VAL A 19 4.988 -3.631 -7.259 1.00 0.00 C ATOM 270 CG2 VAL A 19 6.810 -3.284 -5.550 1.00 0.00 C ATOM 0 H VAL A 19 5.767 -0.848 -4.533 1.00 0.00 H new ATOM 0 HA VAL A 19 6.452 -1.283 -7.315 1.00 0.00 H new ATOM 0 HB VAL A 19 4.753 -2.768 -5.321 1.00 0.00 H new ATOM 0 HG11 VAL A 19 4.887 -4.657 -6.906 1.00 0.00 H new ATOM 0 HG12 VAL A 19 4.018 -3.267 -7.598 1.00 0.00 H new ATOM 0 HG13 VAL A 19 5.696 -3.600 -8.087 1.00 0.00 H new ATOM 0 HG21 VAL A 19 6.673 -4.317 -5.231 1.00 0.00 H new ATOM 0 HG22 VAL A 19 7.583 -3.241 -6.317 1.00 0.00 H new ATOM 0 HG23 VAL A 19 7.112 -2.678 -4.696 1.00 0.00 H new ATOM 280 N ASP A 20 3.773 0.218 -6.598 1.00 0.00 N ATOM 281 CA ASP A 20 2.567 0.831 -7.128 1.00 0.00 C ATOM 282 C ASP A 20 1.531 -0.257 -7.417 1.00 0.00 C ATOM 283 O ASP A 20 1.651 -0.988 -8.399 1.00 0.00 O ATOM 284 CB ASP A 20 2.854 1.570 -8.437 1.00 0.00 C ATOM 285 CG ASP A 20 1.682 2.383 -8.991 1.00 0.00 C ATOM 286 OD1 ASP A 20 0.710 2.570 -8.228 1.00 0.00 O ATOM 287 OD2 ASP A 20 1.785 2.799 -10.165 1.00 0.00 O ATOM 0 H ASP A 20 4.082 0.590 -5.700 1.00 0.00 H new ATOM 0 HA ASP A 20 2.196 1.540 -6.387 1.00 0.00 H new ATOM 0 HB2 ASP A 20 3.700 2.240 -8.281 1.00 0.00 H new ATOM 0 HB3 ASP A 20 3.159 0.842 -9.189 1.00 0.00 H new ATOM 292 N CYS A 21 0.536 -0.329 -6.544 1.00 0.00 N ATOM 293 CA CYS A 21 -0.520 -1.315 -6.693 1.00 0.00 C ATOM 294 C CYS A 21 -1.363 -0.936 -7.912 1.00 0.00 C ATOM 295 O CYS A 21 -2.109 -1.761 -8.437 1.00 0.00 O ATOM 296 CB CYS A 21 -1.369 -1.431 -5.426 1.00 0.00 C ATOM 297 SG CYS A 21 -1.666 -3.144 -4.855 1.00 0.00 S ATOM 0 H CYS A 21 0.440 0.280 -5.731 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.081 -2.300 -6.848 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.880 -0.876 -4.626 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.331 -0.951 -5.605 1.00 0.00 H new ATOM 302 N GLY A 22 -1.216 0.314 -8.327 1.00 0.00 N ATOM 303 CA GLY A 22 -1.955 0.813 -9.475 1.00 0.00 C ATOM 304 C GLY A 22 -3.463 0.759 -9.222 1.00 0.00 C ATOM 305 O GLY A 22 -4.159 -0.091 -9.775 1.00 0.00 O ATOM 0 H GLY A 22 -0.596 0.996 -7.889 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.655 1.839 -9.687 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.709 0.220 -10.356 1.00 0.00 H new ATOM 309 N TYR A 23 -3.924 1.677 -8.385 1.00 0.00 N ATOM 310 CA TYR A 23 -5.337 1.744 -8.051 1.00 0.00 C ATOM 311 C TYR A 23 -5.810 3.196 -7.962 1.00 0.00 C ATOM 312 O TYR A 23 -5.068 4.069 -7.514 1.00 0.00 O ATOM 313 CB TYR A 23 -5.477 1.089 -6.676 1.00 0.00 C ATOM 314 CG TYR A 23 -6.740 0.239 -6.518 1.00 0.00 C ATOM 315 CD1 TYR A 23 -7.071 -0.690 -7.483 1.00 0.00 C ATOM 316 CD2 TYR A 23 -7.547 0.401 -5.410 1.00 0.00 C ATOM 317 CE1 TYR A 23 -8.260 -1.490 -7.335 1.00 0.00 C ATOM 318 CE2 TYR A 23 -8.735 -0.399 -5.261 1.00 0.00 C ATOM 319 CZ TYR A 23 -9.033 -1.305 -6.231 1.00 0.00 C ATOM 320 OH TYR A 23 -10.155 -2.060 -6.090 1.00 0.00 O ATOM 0 H TYR A 23 -3.344 2.381 -7.928 1.00 0.00 H new ATOM 0 HA TYR A 23 -5.936 1.246 -8.814 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -4.604 0.462 -6.493 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -5.477 1.867 -5.912 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -6.439 -0.817 -8.349 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -7.287 1.128 -4.655 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -8.531 -2.220 -8.083 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -9.375 -0.282 -4.399 1.00 0.00 H new ATOM 0 HH TYR A 23 -10.879 -1.506 -5.730 1.00 0.00 H new ATOM 330 N PRO A 24 -7.077 3.416 -8.406 1.00 0.00 N ATOM 331 CA PRO A 24 -7.658 4.747 -8.380 1.00 0.00 C ATOM 332 C PRO A 24 -8.051 5.147 -6.957 1.00 0.00 C ATOM 333 O PRO A 24 -7.336 5.901 -6.299 1.00 0.00 O ATOM 334 CB PRO A 24 -8.846 4.676 -9.327 1.00 0.00 C ATOM 335 CG PRO A 24 -9.163 3.199 -9.487 1.00 0.00 C ATOM 336 CD PRO A 24 -7.985 2.407 -8.943 1.00 0.00 C ATOM 0 HA PRO A 24 -6.957 5.518 -8.699 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -9.701 5.217 -8.922 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -8.607 5.131 -10.288 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -10.076 2.944 -8.948 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -9.334 2.957 -10.536 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.302 1.707 -8.170 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -7.506 1.820 -9.727 1.00 0.00 H new ATOM 344 N HIS A 25 -9.188 4.623 -6.522 1.00 0.00 N ATOM 345 CA HIS A 25 -9.685 4.915 -5.188 1.00 0.00 C ATOM 346 C HIS A 25 -8.744 4.309 -4.146 1.00 0.00 C ATOM 347 O HIS A 25 -8.835 3.122 -3.836 1.00 0.00 O ATOM 348 CB HIS A 25 -11.130 4.438 -5.031 1.00 0.00 C ATOM 349 CG HIS A 25 -11.271 3.152 -4.251 1.00 0.00 C ATOM 350 ND1 HIS A 25 -11.960 3.073 -3.053 1.00 0.00 N ATOM 351 CD2 HIS A 25 -10.805 1.897 -4.512 1.00 0.00 C ATOM 352 CE1 HIS A 25 -11.904 1.822 -2.621 1.00 0.00 C ATOM 353 NE2 HIS A 25 -11.188 1.095 -3.526 1.00 0.00 N ATOM 0 H HIS A 25 -9.779 3.998 -7.070 1.00 0.00 H new ATOM 0 HA HIS A 25 -9.700 5.993 -5.029 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -11.707 5.218 -4.534 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -11.566 4.300 -6.020 1.00 0.00 H new ATOM 0 HD1 HIS A 25 -12.431 3.846 -2.583 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -10.223 1.605 -5.374 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -12.348 1.444 -1.712 1.00 0.00 H new ATOM 362 N VAL A 26 -7.860 5.153 -3.632 1.00 0.00 N ATOM 363 CA VAL A 26 -6.902 4.715 -2.631 1.00 0.00 C ATOM 364 C VAL A 26 -7.003 5.624 -1.404 1.00 0.00 C ATOM 365 O VAL A 26 -6.957 6.847 -1.527 1.00 0.00 O ATOM 366 CB VAL A 26 -5.496 4.678 -3.233 1.00 0.00 C ATOM 367 CG1 VAL A 26 -5.365 3.540 -4.248 1.00 0.00 C ATOM 368 CG2 VAL A 26 -5.135 6.022 -3.866 1.00 0.00 C ATOM 0 H VAL A 26 -7.788 6.137 -3.890 1.00 0.00 H new ATOM 0 HA VAL A 26 -7.128 3.700 -2.304 1.00 0.00 H new ATOM 0 HB VAL A 26 -4.790 4.489 -2.425 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -4.356 3.535 -4.661 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -5.559 2.588 -3.754 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -6.086 3.685 -5.052 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.131 5.968 -4.286 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.848 6.255 -4.657 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.169 6.803 -3.106 1.00 0.00 H new ATOM 378 N THR A 27 -7.140 4.991 -0.248 1.00 0.00 N ATOM 379 CA THR A 27 -7.248 5.727 1.000 1.00 0.00 C ATOM 380 C THR A 27 -6.348 5.101 2.068 1.00 0.00 C ATOM 381 O THR A 27 -5.808 4.014 1.870 1.00 0.00 O ATOM 382 CB THR A 27 -8.724 5.768 1.398 1.00 0.00 C ATOM 383 OG1 THR A 27 -8.959 4.495 1.992 1.00 0.00 O ATOM 384 CG2 THR A 27 -9.657 5.792 0.186 1.00 0.00 C ATOM 0 H THR A 27 -7.179 3.976 -0.150 1.00 0.00 H new ATOM 0 HA THR A 27 -6.898 6.753 0.886 1.00 0.00 H new ATOM 0 HB THR A 27 -8.909 6.647 2.015 1.00 0.00 H new ATOM 0 HG1 THR A 27 -9.537 4.602 2.776 1.00 0.00 H new ATOM 0 HG21 THR A 27 -10.693 5.821 0.525 1.00 0.00 H new ATOM 0 HG22 THR A 27 -9.448 6.676 -0.417 1.00 0.00 H new ATOM 0 HG23 THR A 27 -9.496 4.897 -0.415 1.00 0.00 H new ATOM 392 N PRO A 28 -6.210 5.835 3.205 1.00 0.00 N ATOM 393 CA PRO A 28 -5.385 5.363 4.304 1.00 0.00 C ATOM 394 C PRO A 28 -6.084 4.240 5.072 1.00 0.00 C ATOM 395 O PRO A 28 -6.006 4.179 6.298 1.00 0.00 O ATOM 396 CB PRO A 28 -5.125 6.594 5.157 1.00 0.00 C ATOM 397 CG PRO A 28 -6.190 7.605 4.765 1.00 0.00 C ATOM 398 CD PRO A 28 -6.834 7.127 3.473 1.00 0.00 C ATOM 0 HA PRO A 28 -4.447 4.923 3.967 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -5.186 6.354 6.218 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -4.126 6.990 4.977 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -6.938 7.697 5.553 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -5.748 8.592 4.629 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -7.914 7.030 3.581 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -6.657 7.829 2.658 1.00 0.00 H new ATOM 406 N LYS A 29 -6.750 3.377 4.318 1.00 0.00 N ATOM 407 CA LYS A 29 -7.463 2.259 4.913 1.00 0.00 C ATOM 408 C LYS A 29 -8.088 1.410 3.804 1.00 0.00 C ATOM 409 O LYS A 29 -7.907 0.194 3.772 1.00 0.00 O ATOM 410 CB LYS A 29 -8.472 2.757 5.949 1.00 0.00 C ATOM 411 CG LYS A 29 -8.720 1.698 7.026 1.00 0.00 C ATOM 412 CD LYS A 29 -10.145 1.149 6.937 1.00 0.00 C ATOM 413 CE LYS A 29 -11.095 1.942 7.836 1.00 0.00 C ATOM 414 NZ LYS A 29 -11.346 3.285 7.267 1.00 0.00 N ATOM 0 H LYS A 29 -6.811 3.429 3.301 1.00 0.00 H new ATOM 0 HA LYS A 29 -6.774 1.614 5.458 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -8.102 3.672 6.412 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -9.412 3.007 5.456 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.005 0.883 6.912 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -8.554 2.131 8.012 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -10.492 1.195 5.905 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -10.153 0.099 7.230 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -12.037 1.404 7.944 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -10.666 2.037 8.834 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -12.128 3.739 7.780 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -10.489 3.866 7.358 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -11.598 3.195 6.262 1.00 0.00 H new ATOM 428 N GLU A 30 -8.809 2.086 2.921 1.00 0.00 N ATOM 429 CA GLU A 30 -9.462 1.409 1.814 1.00 0.00 C ATOM 430 C GLU A 30 -8.419 0.798 0.876 1.00 0.00 C ATOM 431 O GLU A 30 -8.576 -0.332 0.418 1.00 0.00 O ATOM 432 CB GLU A 30 -10.388 2.363 1.057 1.00 0.00 C ATOM 433 CG GLU A 30 -11.665 1.649 0.610 1.00 0.00 C ATOM 434 CD GLU A 30 -12.434 1.097 1.813 1.00 0.00 C ATOM 435 OE1 GLU A 30 -12.826 1.925 2.664 1.00 0.00 O ATOM 436 OE2 GLU A 30 -12.612 -0.139 1.854 1.00 0.00 O ATOM 0 H GLU A 30 -8.955 3.095 2.950 1.00 0.00 H new ATOM 0 HA GLU A 30 -10.076 0.604 2.217 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -10.644 3.209 1.695 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -9.869 2.766 0.187 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -12.298 2.342 0.056 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -11.412 0.835 -0.069 1.00 0.00 H new ATOM 443 N CYS A 31 -7.376 1.574 0.617 1.00 0.00 N ATOM 444 CA CYS A 31 -6.307 1.124 -0.258 1.00 0.00 C ATOM 445 C CYS A 31 -5.618 -0.072 0.402 1.00 0.00 C ATOM 446 O CYS A 31 -5.149 -0.979 -0.285 1.00 0.00 O ATOM 447 CB CYS A 31 -5.320 2.250 -0.570 1.00 0.00 C ATOM 448 SG CYS A 31 -3.617 1.696 -0.947 1.00 0.00 S ATOM 0 H CYS A 31 -7.249 2.512 0.998 1.00 0.00 H new ATOM 0 HA CYS A 31 -6.723 0.818 -1.218 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.698 2.820 -1.419 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.286 2.930 0.281 1.00 0.00 H new ATOM 453 N ASN A 32 -5.579 -0.037 1.725 1.00 0.00 N ATOM 454 CA ASN A 32 -4.955 -1.107 2.485 1.00 0.00 C ATOM 455 C ASN A 32 -6.005 -2.169 2.818 1.00 0.00 C ATOM 456 O ASN A 32 -5.709 -3.145 3.506 1.00 0.00 O ATOM 457 CB ASN A 32 -4.378 -0.584 3.802 1.00 0.00 C ATOM 458 CG ASN A 32 -5.214 -1.055 4.993 1.00 0.00 C ATOM 459 OD1 ASN A 32 -6.235 -0.480 5.334 1.00 0.00 O ATOM 460 ND2 ASN A 32 -4.727 -2.130 5.605 1.00 0.00 N ATOM 0 H ASN A 32 -5.970 0.716 2.291 1.00 0.00 H new ATOM 0 HA ASN A 32 -4.151 -1.525 1.880 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -3.350 -0.929 3.915 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -4.348 0.505 3.783 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -5.213 -2.522 6.411 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -3.867 -2.563 5.268 1.00 0.00 H new ATOM 467 N ASN A 33 -7.210 -1.943 2.315 1.00 0.00 N ATOM 468 CA ASN A 33 -8.305 -2.868 2.551 1.00 0.00 C ATOM 469 C ASN A 33 -8.535 -3.710 1.294 1.00 0.00 C ATOM 470 O ASN A 33 -8.873 -4.889 1.385 1.00 0.00 O ATOM 471 CB ASN A 33 -9.602 -2.119 2.862 1.00 0.00 C ATOM 472 CG ASN A 33 -10.697 -3.084 3.318 1.00 0.00 C ATOM 473 OD1 ASN A 33 -11.174 -3.922 2.570 1.00 0.00 O ATOM 474 ND2 ASN A 33 -11.068 -2.922 4.585 1.00 0.00 N ATOM 0 H ASN A 33 -7.452 -1.132 1.745 1.00 0.00 H new ATOM 0 HA ASN A 33 -8.039 -3.496 3.401 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -9.420 -1.377 3.639 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -9.935 -1.578 1.976 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -11.792 -3.519 4.985 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -10.628 -2.201 5.157 1.00 0.00 H new ATOM 481 N ARG A 34 -8.343 -3.071 0.149 1.00 0.00 N ATOM 482 CA ARG A 34 -8.525 -3.746 -1.125 1.00 0.00 C ATOM 483 C ARG A 34 -7.505 -4.876 -1.277 1.00 0.00 C ATOM 484 O ARG A 34 -7.752 -5.849 -1.987 1.00 0.00 O ATOM 485 CB ARG A 34 -8.373 -2.769 -2.292 1.00 0.00 C ATOM 486 CG ARG A 34 -9.238 -3.197 -3.480 1.00 0.00 C ATOM 487 CD ARG A 34 -8.528 -4.262 -4.319 1.00 0.00 C ATOM 488 NE ARG A 34 -9.058 -4.253 -5.701 1.00 0.00 N ATOM 489 CZ ARG A 34 -10.235 -4.784 -6.059 1.00 0.00 C ATOM 490 NH1 ARG A 34 -11.013 -5.369 -5.138 1.00 0.00 N ATOM 491 NH2 ARG A 34 -10.635 -4.729 -7.336 1.00 0.00 N ATOM 0 H ARG A 34 -8.063 -2.093 0.077 1.00 0.00 H new ATOM 0 HA ARG A 34 -9.534 -4.159 -1.141 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -8.658 -1.767 -1.972 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -7.328 -2.721 -2.597 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -10.190 -3.587 -3.120 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -9.464 -2.330 -4.101 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -7.455 -4.072 -4.331 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -8.672 -5.245 -3.872 1.00 0.00 H new ATOM 0 HE ARG A 34 -8.491 -3.815 -6.427 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -10.709 -5.410 -4.165 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -11.909 -5.773 -5.410 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -10.044 -4.283 -8.037 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -11.531 -5.133 -7.608 1.00 0.00 H new ATOM 505 N GLY A 35 -6.379 -4.708 -0.599 1.00 0.00 N ATOM 506 CA GLY A 35 -5.319 -5.702 -0.651 1.00 0.00 C ATOM 507 C GLY A 35 -4.004 -5.077 -1.119 1.00 0.00 C ATOM 508 O GLY A 35 -3.560 -5.322 -2.240 1.00 0.00 O ATOM 0 H GLY A 35 -6.177 -3.899 -0.011 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.184 -6.147 0.335 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -5.604 -6.508 -1.328 1.00 0.00 H new ATOM 512 N CYS A 36 -3.417 -4.281 -0.237 1.00 0.00 N ATOM 513 CA CYS A 36 -2.161 -3.619 -0.546 1.00 0.00 C ATOM 514 C CYS A 36 -1.844 -2.637 0.583 1.00 0.00 C ATOM 515 O CYS A 36 -2.328 -2.797 1.703 1.00 0.00 O ATOM 516 CB CYS A 36 -2.207 -2.926 -1.909 1.00 0.00 C ATOM 517 SG CYS A 36 -0.841 -3.369 -3.043 1.00 0.00 S ATOM 0 H CYS A 36 -3.788 -4.080 0.692 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.365 -4.360 -0.615 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.154 -3.168 -2.392 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.195 -1.847 -1.753 1.00 0.00 H new ATOM 522 N CYS A 37 -1.035 -1.643 0.250 1.00 0.00 N ATOM 523 CA CYS A 37 -0.648 -0.635 1.223 1.00 0.00 C ATOM 524 C CYS A 37 -0.977 0.743 0.643 1.00 0.00 C ATOM 525 O CYS A 37 -0.999 0.919 -0.574 1.00 0.00 O ATOM 526 CB CYS A 37 0.828 -0.755 1.606 1.00 0.00 C ATOM 527 SG CYS A 37 1.180 -1.963 2.935 1.00 0.00 S ATOM 0 H CYS A 37 -0.636 -1.513 -0.680 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.208 -0.783 2.146 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.397 -1.035 0.720 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.188 0.225 1.920 1.00 0.00 H new ATOM 532 N PHE A 38 -1.224 1.684 1.543 1.00 0.00 N ATOM 533 CA PHE A 38 -1.550 3.040 1.136 1.00 0.00 C ATOM 534 C PHE A 38 -0.499 4.032 1.639 1.00 0.00 C ATOM 535 O PHE A 38 0.422 3.652 2.361 1.00 0.00 O ATOM 536 CB PHE A 38 -2.901 3.384 1.767 1.00 0.00 C ATOM 537 CG PHE A 38 -3.318 4.845 1.587 1.00 0.00 C ATOM 538 CD1 PHE A 38 -4.035 5.217 0.492 1.00 0.00 C ATOM 539 CD2 PHE A 38 -2.973 5.771 2.521 1.00 0.00 C ATOM 540 CE1 PHE A 38 -4.422 6.573 0.325 1.00 0.00 C ATOM 541 CE2 PHE A 38 -3.361 7.127 2.354 1.00 0.00 C ATOM 542 CZ PHE A 38 -4.077 7.499 1.259 1.00 0.00 C ATOM 0 H PHE A 38 -1.205 1.534 2.552 1.00 0.00 H new ATOM 0 HA PHE A 38 -1.580 3.104 0.048 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.667 2.742 1.333 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -2.861 3.157 2.832 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -4.310 4.481 -0.250 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.404 5.475 3.390 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -4.991 6.869 -0.544 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -3.088 7.862 3.096 1.00 0.00 H new ATOM 0 HZ PHE A 38 -4.372 8.530 1.131 1.00 0.00 H new ATOM 552 N ASP A 39 -0.671 5.282 1.237 1.00 0.00 N ATOM 553 CA ASP A 39 0.252 6.331 1.637 1.00 0.00 C ATOM 554 C ASP A 39 -0.220 7.667 1.061 1.00 0.00 C ATOM 555 O ASP A 39 -0.758 7.715 -0.044 1.00 0.00 O ATOM 556 CB ASP A 39 1.660 6.058 1.106 1.00 0.00 C ATOM 557 CG ASP A 39 2.607 7.259 1.136 1.00 0.00 C ATOM 558 OD1 ASP A 39 3.028 7.623 2.255 1.00 0.00 O ATOM 559 OD2 ASP A 39 2.888 7.787 0.038 1.00 0.00 O ATOM 0 H ASP A 39 -1.436 5.593 0.638 1.00 0.00 H new ATOM 0 HA ASP A 39 0.277 6.360 2.726 1.00 0.00 H new ATOM 0 HB2 ASP A 39 2.102 5.251 1.690 1.00 0.00 H new ATOM 0 HB3 ASP A 39 1.582 5.702 0.079 1.00 0.00 H new ATOM 564 N SER A 40 -0.001 8.720 1.835 1.00 0.00 N ATOM 565 CA SER A 40 -0.397 10.053 1.415 1.00 0.00 C ATOM 566 C SER A 40 0.728 11.049 1.704 1.00 0.00 C ATOM 567 O SER A 40 0.523 12.260 1.635 1.00 0.00 O ATOM 568 CB SER A 40 -1.686 10.491 2.114 1.00 0.00 C ATOM 569 OG SER A 40 -1.507 10.637 3.520 1.00 0.00 O ATOM 0 H SER A 40 0.446 8.677 2.751 1.00 0.00 H new ATOM 0 HA SER A 40 -0.587 10.031 0.342 1.00 0.00 H new ATOM 0 HB2 SER A 40 -2.024 11.437 1.691 1.00 0.00 H new ATOM 0 HB3 SER A 40 -2.470 9.758 1.922 1.00 0.00 H new ATOM 0 HG SER A 40 -2.351 10.919 3.930 1.00 0.00 H new ATOM 575 N ARG A 41 1.892 10.501 2.022 1.00 0.00 N ATOM 576 CA ARG A 41 3.050 11.326 2.321 1.00 0.00 C ATOM 577 C ARG A 41 3.413 12.191 1.112 1.00 0.00 C ATOM 578 O ARG A 41 3.610 13.398 1.244 1.00 0.00 O ATOM 579 CB ARG A 41 4.255 10.465 2.704 1.00 0.00 C ATOM 580 CG ARG A 41 5.119 11.167 3.755 1.00 0.00 C ATOM 581 CD ARG A 41 6.417 11.690 3.137 1.00 0.00 C ATOM 582 NE ARG A 41 7.053 12.667 4.048 1.00 0.00 N ATOM 583 CZ ARG A 41 8.119 13.412 3.725 1.00 0.00 C ATOM 584 NH1 ARG A 41 8.675 13.295 2.511 1.00 0.00 N ATOM 585 NH2 ARG A 41 8.630 14.274 4.615 1.00 0.00 N ATOM 0 H ARG A 41 2.058 9.496 2.079 1.00 0.00 H new ATOM 0 HA ARG A 41 2.792 11.966 3.165 1.00 0.00 H new ATOM 0 HB2 ARG A 41 3.912 9.506 3.092 1.00 0.00 H new ATOM 0 HB3 ARG A 41 4.853 10.255 1.817 1.00 0.00 H new ATOM 0 HG2 ARG A 41 4.562 11.994 4.195 1.00 0.00 H new ATOM 0 HG3 ARG A 41 5.350 10.473 4.563 1.00 0.00 H new ATOM 0 HD2 ARG A 41 7.099 10.861 2.946 1.00 0.00 H new ATOM 0 HD3 ARG A 41 6.209 12.159 2.175 1.00 0.00 H new ATOM 0 HE ARG A 41 6.655 12.781 4.980 1.00 0.00 H new ATOM 0 HH11 ARG A 41 8.287 12.639 1.833 1.00 0.00 H new ATOM 0 HH12 ARG A 41 9.486 13.862 2.265 1.00 0.00 H new ATOM 0 HH21 ARG A 41 8.207 14.363 5.539 1.00 0.00 H new ATOM 0 HH22 ARG A 41 9.441 14.841 4.368 1.00 0.00 H new ATOM 599 N ILE A 42 3.490 11.539 -0.039 1.00 0.00 N ATOM 600 CA ILE A 42 3.826 12.234 -1.270 1.00 0.00 C ATOM 601 C ILE A 42 3.033 11.623 -2.428 1.00 0.00 C ATOM 602 O ILE A 42 2.954 10.403 -2.556 1.00 0.00 O ATOM 603 CB ILE A 42 5.340 12.228 -1.493 1.00 0.00 C ATOM 604 CG1 ILE A 42 6.002 11.080 -0.729 1.00 0.00 C ATOM 605 CG2 ILE A 42 5.952 13.584 -1.133 1.00 0.00 C ATOM 606 CD1 ILE A 42 5.483 9.726 -1.217 1.00 0.00 C ATOM 0 H ILE A 42 3.326 10.538 -0.145 1.00 0.00 H new ATOM 0 HA ILE A 42 3.540 13.284 -1.204 1.00 0.00 H new ATOM 0 HB ILE A 42 5.529 12.060 -2.553 1.00 0.00 H new ATOM 0 HG12 ILE A 42 7.083 11.127 -0.859 1.00 0.00 H new ATOM 0 HG13 ILE A 42 5.804 11.186 0.338 1.00 0.00 H new ATOM 0 HG21 ILE A 42 7.029 13.553 -1.300 1.00 0.00 H new ATOM 0 HG22 ILE A 42 5.510 14.360 -1.758 1.00 0.00 H new ATOM 0 HG23 ILE A 42 5.754 13.806 -0.084 1.00 0.00 H new ATOM 0 HD11 ILE A 42 5.970 8.927 -0.658 1.00 0.00 H new ATOM 0 HD12 ILE A 42 4.405 9.673 -1.063 1.00 0.00 H new ATOM 0 HD13 ILE A 42 5.704 9.613 -2.278 1.00 0.00 H new ATOM 618 N PRO A 43 2.449 12.524 -3.262 1.00 0.00 N ATOM 619 CA PRO A 43 1.664 12.087 -4.404 1.00 0.00 C ATOM 620 C PRO A 43 2.568 11.579 -5.529 1.00 0.00 C ATOM 621 O PRO A 43 2.220 10.630 -6.229 1.00 0.00 O ATOM 622 CB PRO A 43 0.842 13.302 -4.805 1.00 0.00 C ATOM 623 CG PRO A 43 1.534 14.499 -4.174 1.00 0.00 C ATOM 624 CD PRO A 43 2.520 13.978 -3.141 1.00 0.00 C ATOM 0 HA PRO A 43 1.015 11.243 -4.170 1.00 0.00 H new ATOM 0 HB2 PRO A 43 0.798 13.403 -5.889 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -0.185 13.213 -4.451 1.00 0.00 H new ATOM 0 HG2 PRO A 43 2.051 15.085 -4.934 1.00 0.00 H new ATOM 0 HG3 PRO A 43 0.804 15.159 -3.706 1.00 0.00 H new ATOM 0 HD2 PRO A 43 3.528 14.343 -3.336 1.00 0.00 H new ATOM 0 HD3 PRO A 43 2.252 14.306 -2.137 1.00 0.00 H new ATOM 632 N GLY A 44 3.711 12.235 -5.667 1.00 0.00 N ATOM 633 CA GLY A 44 4.668 11.861 -6.695 1.00 0.00 C ATOM 634 C GLY A 44 4.748 10.341 -6.844 1.00 0.00 C ATOM 635 O GLY A 44 4.769 9.823 -7.960 1.00 0.00 O ATOM 0 H GLY A 44 3.996 13.022 -5.085 1.00 0.00 H new ATOM 0 HA2 GLY A 44 4.379 12.308 -7.646 1.00 0.00 H new ATOM 0 HA3 GLY A 44 5.652 12.257 -6.443 1.00 0.00 H new ATOM 639 N VAL A 45 4.789 9.668 -5.704 1.00 0.00 N ATOM 640 CA VAL A 45 4.865 8.217 -5.693 1.00 0.00 C ATOM 641 C VAL A 45 3.450 7.636 -5.696 1.00 0.00 C ATOM 642 O VAL A 45 2.475 8.365 -5.521 1.00 0.00 O ATOM 643 CB VAL A 45 5.703 7.745 -4.503 1.00 0.00 C ATOM 644 CG1 VAL A 45 6.806 8.753 -4.176 1.00 0.00 C ATOM 645 CG2 VAL A 45 4.820 7.482 -3.281 1.00 0.00 C ATOM 0 H VAL A 45 4.771 10.101 -4.781 1.00 0.00 H new ATOM 0 HA VAL A 45 5.367 7.855 -6.590 1.00 0.00 H new ATOM 0 HB VAL A 45 6.180 6.805 -4.780 1.00 0.00 H new ATOM 0 HG11 VAL A 45 7.387 8.394 -3.327 1.00 0.00 H new ATOM 0 HG12 VAL A 45 7.460 8.869 -5.040 1.00 0.00 H new ATOM 0 HG13 VAL A 45 6.358 9.715 -3.928 1.00 0.00 H new ATOM 0 HG21 VAL A 45 5.440 7.148 -2.449 1.00 0.00 H new ATOM 0 HG22 VAL A 45 4.302 8.400 -3.002 1.00 0.00 H new ATOM 0 HG23 VAL A 45 4.088 6.711 -3.520 1.00 0.00 H new ATOM 655 N PRO A 46 3.380 6.293 -5.901 1.00 0.00 N ATOM 656 CA PRO A 46 2.100 5.606 -5.929 1.00 0.00 C ATOM 657 C PRO A 46 1.528 5.455 -4.518 1.00 0.00 C ATOM 658 O PRO A 46 1.793 4.463 -3.840 1.00 0.00 O ATOM 659 CB PRO A 46 2.384 4.272 -6.601 1.00 0.00 C ATOM 660 CG PRO A 46 3.887 4.069 -6.504 1.00 0.00 C ATOM 661 CD PRO A 46 4.513 5.397 -6.112 1.00 0.00 C ATOM 0 HA PRO A 46 1.338 6.159 -6.478 1.00 0.00 H new ATOM 0 HB2 PRO A 46 1.848 3.463 -6.105 1.00 0.00 H new ATOM 0 HB3 PRO A 46 2.057 4.281 -7.641 1.00 0.00 H new ATOM 0 HG2 PRO A 46 4.122 3.303 -5.764 1.00 0.00 H new ATOM 0 HG3 PRO A 46 4.288 3.725 -7.457 1.00 0.00 H new ATOM 0 HD2 PRO A 46 5.115 5.300 -5.208 1.00 0.00 H new ATOM 0 HD3 PRO A 46 5.173 5.770 -6.895 1.00 0.00 H new ATOM 669 N TRP A 47 0.754 6.453 -4.117 1.00 0.00 N ATOM 670 CA TRP A 47 0.143 6.444 -2.799 1.00 0.00 C ATOM 671 C TRP A 47 -0.088 4.986 -2.395 1.00 0.00 C ATOM 672 O TRP A 47 0.376 4.549 -1.343 1.00 0.00 O ATOM 673 CB TRP A 47 -1.140 7.278 -2.784 1.00 0.00 C ATOM 674 CG TRP A 47 -0.920 8.750 -2.429 1.00 0.00 C ATOM 675 CD1 TRP A 47 0.190 9.482 -2.595 1.00 0.00 C ATOM 676 CD2 TRP A 47 -1.885 9.645 -1.837 1.00 0.00 C ATOM 677 NE1 TRP A 47 0.012 10.778 -2.156 1.00 0.00 N ATOM 678 CE2 TRP A 47 -1.290 10.880 -1.680 1.00 0.00 C ATOM 679 CE3 TRP A 47 -3.217 9.419 -1.447 1.00 0.00 C ATOM 680 CZ2 TRP A 47 -1.951 11.986 -1.130 1.00 0.00 C ATOM 681 CZ3 TRP A 47 -3.863 10.533 -0.900 1.00 0.00 C ATOM 682 CH2 TRP A 47 -3.279 11.783 -0.735 1.00 0.00 C ATOM 0 H TRP A 47 0.536 7.274 -4.682 1.00 0.00 H new ATOM 0 HA TRP A 47 0.802 6.909 -2.065 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -1.612 7.218 -3.765 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -1.836 6.842 -2.068 1.00 0.00 H new ATOM 0 HD1 TRP A 47 1.109 9.105 -3.019 1.00 0.00 H new ATOM 0 HE1 TRP A 47 0.708 11.524 -2.177 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -3.703 8.461 -1.561 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -1.463 12.943 -1.017 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -4.889 10.413 -0.583 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -3.847 12.594 -0.304 1.00 0.00 H new ATOM 693 N CYS A 48 -0.804 4.274 -3.253 1.00 0.00 N ATOM 694 CA CYS A 48 -1.102 2.875 -2.999 1.00 0.00 C ATOM 695 C CYS A 48 -0.001 2.026 -3.637 1.00 0.00 C ATOM 696 O CYS A 48 0.194 2.066 -4.851 1.00 0.00 O ATOM 697 CB CYS A 48 -2.490 2.489 -3.513 1.00 0.00 C ATOM 698 SG CYS A 48 -3.244 1.045 -2.678 1.00 0.00 S ATOM 0 H CYS A 48 -1.186 4.640 -4.125 1.00 0.00 H new ATOM 0 HA CYS A 48 -1.122 2.695 -1.924 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -3.155 3.345 -3.399 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -2.421 2.279 -4.580 1.00 0.00 H new ATOM 703 N PHE A 49 0.691 1.277 -2.791 1.00 0.00 N ATOM 704 CA PHE A 49 1.767 0.419 -3.258 1.00 0.00 C ATOM 705 C PHE A 49 1.777 -0.910 -2.500 1.00 0.00 C ATOM 706 O PHE A 49 1.126 -1.044 -1.465 1.00 0.00 O ATOM 707 CB PHE A 49 3.079 1.159 -2.984 1.00 0.00 C ATOM 708 CG PHE A 49 3.176 1.752 -1.577 1.00 0.00 C ATOM 709 CD1 PHE A 49 3.342 0.934 -0.503 1.00 0.00 C ATOM 710 CD2 PHE A 49 3.097 3.099 -1.400 1.00 0.00 C ATOM 711 CE1 PHE A 49 3.432 1.485 0.802 1.00 0.00 C ATOM 712 CE2 PHE A 49 3.188 3.650 -0.095 1.00 0.00 C ATOM 713 CZ PHE A 49 3.353 2.832 0.979 1.00 0.00 C ATOM 0 H PHE A 49 0.528 1.246 -1.785 1.00 0.00 H new ATOM 0 HA PHE A 49 1.636 0.201 -4.318 1.00 0.00 H new ATOM 0 HB2 PHE A 49 3.911 0.471 -3.136 1.00 0.00 H new ATOM 0 HB3 PHE A 49 3.191 1.961 -3.714 1.00 0.00 H new ATOM 0 HD1 PHE A 49 3.405 -0.135 -0.643 1.00 0.00 H new ATOM 0 HD2 PHE A 49 2.965 3.749 -2.252 1.00 0.00 H new ATOM 0 HE1 PHE A 49 3.563 0.835 1.655 1.00 0.00 H new ATOM 0 HE2 PHE A 49 3.126 4.719 0.045 1.00 0.00 H new ATOM 0 HZ PHE A 49 3.421 3.251 1.972 1.00 0.00 H new ATOM 723 N LYS A 50 2.523 -1.860 -3.046 1.00 0.00 N ATOM 724 CA LYS A 50 2.626 -3.174 -2.434 1.00 0.00 C ATOM 725 C LYS A 50 3.459 -3.072 -1.155 1.00 0.00 C ATOM 726 O LYS A 50 4.133 -2.069 -0.927 1.00 0.00 O ATOM 727 CB LYS A 50 3.166 -4.192 -3.441 1.00 0.00 C ATOM 728 CG LYS A 50 2.447 -4.067 -4.786 1.00 0.00 C ATOM 729 CD LYS A 50 2.843 -5.207 -5.727 1.00 0.00 C ATOM 730 CE LYS A 50 1.913 -6.409 -5.554 1.00 0.00 C ATOM 731 NZ LYS A 50 1.911 -7.243 -6.777 1.00 0.00 N ATOM 0 H LYS A 50 3.061 -1.746 -3.905 1.00 0.00 H new ATOM 0 HA LYS A 50 1.640 -3.538 -2.144 1.00 0.00 H new ATOM 0 HB2 LYS A 50 4.236 -4.038 -3.581 1.00 0.00 H new ATOM 0 HB3 LYS A 50 3.038 -5.201 -3.048 1.00 0.00 H new ATOM 0 HG2 LYS A 50 1.369 -4.079 -4.628 1.00 0.00 H new ATOM 0 HG3 LYS A 50 2.692 -3.109 -5.246 1.00 0.00 H new ATOM 0 HD2 LYS A 50 2.806 -4.860 -6.760 1.00 0.00 H new ATOM 0 HD3 LYS A 50 3.872 -5.507 -5.528 1.00 0.00 H new ATOM 0 HE2 LYS A 50 2.235 -7.006 -4.700 1.00 0.00 H new ATOM 0 HE3 LYS A 50 0.901 -6.065 -5.339 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 1.275 -8.055 -6.643 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 1.582 -6.675 -7.584 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 2.875 -7.586 -6.965 1.00 0.00 H new ATOM 745 N PRO A 51 3.383 -4.153 -0.333 1.00 0.00 N ATOM 746 CA PRO A 51 4.122 -4.195 0.918 1.00 0.00 C ATOM 747 C PRO A 51 5.610 -4.447 0.667 1.00 0.00 C ATOM 748 O PRO A 51 5.976 -5.415 0.001 1.00 0.00 O ATOM 749 CB PRO A 51 3.461 -5.298 1.728 1.00 0.00 C ATOM 750 CG PRO A 51 2.685 -6.141 0.730 1.00 0.00 C ATOM 751 CD PRO A 51 2.595 -5.359 -0.570 1.00 0.00 C ATOM 0 HA PRO A 51 4.090 -3.249 1.458 1.00 0.00 H new ATOM 0 HB2 PRO A 51 4.206 -5.898 2.251 1.00 0.00 H new ATOM 0 HB3 PRO A 51 2.798 -4.882 2.486 1.00 0.00 H new ATOM 0 HG2 PRO A 51 3.184 -7.096 0.567 1.00 0.00 H new ATOM 0 HG3 PRO A 51 1.688 -6.363 1.111 1.00 0.00 H new ATOM 0 HD2 PRO A 51 2.993 -5.934 -1.406 1.00 0.00 H new ATOM 0 HD3 PRO A 51 1.561 -5.115 -0.814 1.00 0.00 H new ATOM 759 N LEU A 52 6.428 -3.560 1.213 1.00 0.00 N ATOM 760 CA LEU A 52 7.869 -3.674 1.057 1.00 0.00 C ATOM 761 C LEU A 52 8.261 -5.153 1.056 1.00 0.00 C ATOM 762 O LEU A 52 7.907 -5.893 1.972 1.00 0.00 O ATOM 763 CB LEU A 52 8.590 -2.846 2.123 1.00 0.00 C ATOM 764 CG LEU A 52 10.114 -2.981 2.159 1.00 0.00 C ATOM 765 CD1 LEU A 52 10.728 -1.999 3.158 1.00 0.00 C ATOM 766 CD2 LEU A 52 10.530 -4.426 2.445 1.00 0.00 C ATOM 0 H LEU A 52 6.121 -2.759 1.764 1.00 0.00 H new ATOM 0 HA LEU A 52 8.184 -3.260 0.099 1.00 0.00 H new ATOM 0 HB2 LEU A 52 8.342 -1.796 1.969 1.00 0.00 H new ATOM 0 HB3 LEU A 52 8.197 -3.126 3.100 1.00 0.00 H new ATOM 0 HG LEU A 52 10.503 -2.723 1.174 1.00 0.00 H new ATOM 0 HD11 LEU A 52 11.812 -2.116 3.164 1.00 0.00 H new ATOM 0 HD12 LEU A 52 10.475 -0.979 2.868 1.00 0.00 H new ATOM 0 HD13 LEU A 52 10.336 -2.201 4.155 1.00 0.00 H new ATOM 0 HD21 LEU A 52 11.618 -4.494 2.465 1.00 0.00 H new ATOM 0 HD22 LEU A 52 10.129 -4.736 3.410 1.00 0.00 H new ATOM 0 HD23 LEU A 52 10.140 -5.078 1.664 1.00 0.00 H new ATOM 778 N GLN A 53 8.989 -5.538 0.018 1.00 0.00 N ATOM 779 CA GLN A 53 9.434 -6.915 -0.114 1.00 0.00 C ATOM 780 C GLN A 53 10.481 -7.239 0.953 1.00 0.00 C ATOM 781 O GLN A 53 11.602 -7.628 0.630 1.00 0.00 O ATOM 782 CB GLN A 53 9.981 -7.182 -1.518 1.00 0.00 C ATOM 783 CG GLN A 53 10.644 -5.930 -2.095 1.00 0.00 C ATOM 784 CD GLN A 53 11.541 -5.256 -1.055 1.00 0.00 C ATOM 785 OE1 GLN A 53 12.476 -5.838 -0.532 1.00 0.00 O ATOM 786 NE2 GLN A 53 11.204 -3.998 -0.785 1.00 0.00 N ATOM 0 H GLN A 53 9.282 -4.921 -0.739 1.00 0.00 H new ATOM 0 HA GLN A 53 8.576 -7.570 0.037 1.00 0.00 H new ATOM 0 HB2 GLN A 53 10.704 -7.997 -1.482 1.00 0.00 H new ATOM 0 HB3 GLN A 53 9.171 -7.504 -2.173 1.00 0.00 H new ATOM 0 HG2 GLN A 53 11.235 -6.198 -2.971 1.00 0.00 H new ATOM 0 HG3 GLN A 53 9.878 -5.230 -2.429 1.00 0.00 H new ATOM 0 HE21 GLN A 53 10.409 -3.570 -1.259 1.00 0.00 H new ATOM 0 HE22 GLN A 53 11.741 -3.461 -0.104 1.00 0.00 H new