USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 280 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 Set 1.1: A 26 CYS SG : rot -12:sc= -0.671 USER MOD Set 1.2: A 29 CYS SG : rot -37:sc= -6.2! USER MOD Set 1.3: A 42 HIS : no HD1:sc= -5.26 K(o=-12,f=-12!) USER MOD Set 1.4: A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.5: A 46 CYS SG : rot 70:sc= 0.0016 USER MOD Set 2.1: A 15 CYS SG : rot 158:sc= -1.53 USER MOD Set 2.2: A 18 CYS SG : rot -54:sc= -0.633 USER MOD Set 2.3: A 34 CYS SG : rot -127:sc= 2.12 USER MOD Set 2.4: A 38 CYS SG : rot 139:sc= -1.53! USER MOD Single : A 21 LYS NZ :NH3+ 129:sc= -0.046 (180deg=-1.02) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 TYR OH : rot 180:sc= -0.0698 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0292) USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 143 N VAL A 13 4.088 6.821 7.572 1.00 0.00 N ATOM 144 CA VAL A 13 4.082 5.377 7.372 1.00 0.00 C ATOM 145 C VAL A 13 5.045 4.972 6.261 1.00 0.00 C ATOM 146 O VAL A 13 5.434 5.795 5.432 1.00 0.00 O ATOM 147 CB VAL A 13 2.671 4.864 7.025 1.00 0.00 C ATOM 148 CG1 VAL A 13 2.259 5.331 5.638 1.00 0.00 C ATOM 149 CG2 VAL A 13 2.617 3.347 7.124 1.00 0.00 C ATOM 0 HA VAL A 13 4.404 4.926 8.311 1.00 0.00 H new ATOM 0 HB VAL A 13 1.965 5.278 7.745 1.00 0.00 H new ATOM 0 HG11 VAL A 13 1.260 4.959 5.411 1.00 0.00 H new ATOM 0 HG12 VAL A 13 2.256 6.421 5.607 1.00 0.00 H new ATOM 0 HG13 VAL A 13 2.965 4.949 4.901 1.00 0.00 H new ATOM 0 HG21 VAL A 13 1.613 3.002 6.876 1.00 0.00 H new ATOM 0 HG22 VAL A 13 3.333 2.911 6.428 1.00 0.00 H new ATOM 0 HG23 VAL A 13 2.866 3.040 8.140 1.00 0.00 H new ATOM 159 N VAL A 14 5.426 3.699 6.251 1.00 0.00 N ATOM 160 CA VAL A 14 6.343 3.183 5.241 1.00 0.00 C ATOM 161 C VAL A 14 5.834 1.870 4.656 1.00 0.00 C ATOM 162 O VAL A 14 5.128 1.114 5.323 1.00 0.00 O ATOM 163 CB VAL A 14 7.752 2.962 5.822 1.00 0.00 C ATOM 164 CG1 VAL A 14 8.342 4.278 6.307 1.00 0.00 C ATOM 165 CG2 VAL A 14 7.708 1.941 6.949 1.00 0.00 C ATOM 0 H VAL A 14 5.114 3.006 6.931 1.00 0.00 H new ATOM 0 HA VAL A 14 6.398 3.932 4.451 1.00 0.00 H new ATOM 0 HB VAL A 14 8.395 2.572 5.033 1.00 0.00 H new ATOM 0 HG11 VAL A 14 9.338 4.102 6.714 1.00 0.00 H new ATOM 0 HG12 VAL A 14 8.409 4.976 5.473 1.00 0.00 H new ATOM 0 HG13 VAL A 14 7.702 4.700 7.082 1.00 0.00 H new ATOM 0 HG21 VAL A 14 8.712 1.797 7.348 1.00 0.00 H new ATOM 0 HG22 VAL A 14 7.051 2.301 7.741 1.00 0.00 H new ATOM 0 HG23 VAL A 14 7.330 0.993 6.567 1.00 0.00 H new ATOM 175 N CYS A 15 6.199 1.605 3.406 1.00 0.00 N ATOM 176 CA CYS A 15 5.780 0.384 2.730 1.00 0.00 C ATOM 177 C CYS A 15 5.684 -0.778 3.715 1.00 0.00 C ATOM 178 O CYS A 15 6.646 -1.093 4.416 1.00 0.00 O ATOM 179 CB CYS A 15 6.761 0.035 1.608 1.00 0.00 C ATOM 180 SG CYS A 15 6.161 -1.254 0.469 1.00 0.00 S ATOM 0 H CYS A 15 6.784 2.220 2.841 1.00 0.00 H new ATOM 0 HA CYS A 15 4.793 0.557 2.301 1.00 0.00 H new ATOM 0 HB2 CYS A 15 6.978 0.937 1.036 1.00 0.00 H new ATOM 0 HB3 CYS A 15 7.700 -0.296 2.051 1.00 0.00 H new ATOM 0 HG CYS A 15 6.790 -1.159 -0.664 1.00 0.00 H new ATOM 185 N VAL A 16 4.516 -1.411 3.762 1.00 0.00 N ATOM 186 CA VAL A 16 4.294 -2.538 4.660 1.00 0.00 C ATOM 187 C VAL A 16 4.932 -3.810 4.113 1.00 0.00 C ATOM 188 O VAL A 16 4.654 -4.911 4.591 1.00 0.00 O ATOM 189 CB VAL A 16 2.791 -2.787 4.886 1.00 0.00 C ATOM 190 CG1 VAL A 16 2.160 -1.615 5.622 1.00 0.00 C ATOM 191 CG2 VAL A 16 2.087 -3.036 3.561 1.00 0.00 C ATOM 0 H VAL A 16 3.709 -1.163 3.189 1.00 0.00 H new ATOM 0 HA VAL A 16 4.760 -2.282 5.612 1.00 0.00 H new ATOM 0 HB VAL A 16 2.677 -3.677 5.505 1.00 0.00 H new ATOM 0 HG11 VAL A 16 1.098 -1.809 5.773 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.646 -1.488 6.589 1.00 0.00 H new ATOM 0 HG13 VAL A 16 2.283 -0.706 5.032 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.026 -3.210 3.740 1.00 0.00 H new ATOM 0 HG22 VAL A 16 2.208 -2.166 2.915 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.522 -3.911 3.077 1.00 0.00 H new ATOM 201 N ILE A 17 5.788 -3.652 3.110 1.00 0.00 N ATOM 202 CA ILE A 17 6.467 -4.788 2.499 1.00 0.00 C ATOM 203 C ILE A 17 7.978 -4.684 2.675 1.00 0.00 C ATOM 204 O ILE A 17 8.616 -5.591 3.212 1.00 0.00 O ATOM 205 CB ILE A 17 6.142 -4.897 0.997 1.00 0.00 C ATOM 206 CG1 ILE A 17 4.628 -4.918 0.781 1.00 0.00 C ATOM 207 CG2 ILE A 17 6.785 -6.143 0.406 1.00 0.00 C ATOM 208 CD1 ILE A 17 3.952 -6.143 1.355 1.00 0.00 C ATOM 0 H ILE A 17 6.028 -2.748 2.703 1.00 0.00 H new ATOM 0 HA ILE A 17 6.105 -5.682 3.006 1.00 0.00 H new ATOM 0 HB ILE A 17 6.550 -4.024 0.487 1.00 0.00 H new ATOM 0 HG12 ILE A 17 4.192 -4.027 1.234 1.00 0.00 H new ATOM 0 HG13 ILE A 17 4.421 -4.866 -0.288 1.00 0.00 H new ATOM 0 HG21 ILE A 17 6.547 -6.207 -0.656 1.00 0.00 H new ATOM 0 HG22 ILE A 17 7.866 -6.089 0.533 1.00 0.00 H new ATOM 0 HG23 ILE A 17 6.403 -7.027 0.917 1.00 0.00 H new ATOM 0 HD11 ILE A 17 2.880 -6.090 1.165 1.00 0.00 H new ATOM 0 HD12 ILE A 17 4.360 -7.038 0.885 1.00 0.00 H new ATOM 0 HD13 ILE A 17 4.128 -6.186 2.430 1.00 0.00 H new ATOM 220 N CYS A 18 8.547 -3.572 2.220 1.00 0.00 N ATOM 221 CA CYS A 18 9.983 -3.348 2.328 1.00 0.00 C ATOM 222 C CYS A 18 10.287 -2.249 3.342 1.00 0.00 C ATOM 223 O CYS A 18 11.414 -2.130 3.826 1.00 0.00 O ATOM 224 CB CYS A 18 10.565 -2.974 0.963 1.00 0.00 C ATOM 225 SG CYS A 18 10.009 -1.357 0.335 1.00 0.00 S ATOM 0 H CYS A 18 8.034 -2.812 1.773 1.00 0.00 H new ATOM 0 HA CYS A 18 10.446 -4.273 2.672 1.00 0.00 H new ATOM 0 HB2 CYS A 18 11.653 -2.970 1.033 1.00 0.00 H new ATOM 0 HB3 CYS A 18 10.294 -3.745 0.241 1.00 0.00 H new ATOM 0 HG CYS A 18 8.710 -1.317 0.330 1.00 0.00 H new ATOM 230 N LEU A 19 9.276 -1.448 3.658 1.00 0.00 N ATOM 231 CA LEU A 19 9.435 -0.358 4.615 1.00 0.00 C ATOM 232 C LEU A 19 10.272 0.770 4.021 1.00 0.00 C ATOM 233 O LEU A 19 11.275 1.183 4.603 1.00 0.00 O ATOM 234 CB LEU A 19 10.087 -0.871 5.900 1.00 0.00 C ATOM 235 CG LEU A 19 9.518 -2.172 6.468 1.00 0.00 C ATOM 236 CD1 LEU A 19 10.559 -2.882 7.320 1.00 0.00 C ATOM 237 CD2 LEU A 19 8.261 -1.895 7.279 1.00 0.00 C ATOM 0 H LEU A 19 8.338 -1.532 3.266 1.00 0.00 H new ATOM 0 HA LEU A 19 8.445 0.034 4.850 1.00 0.00 H new ATOM 0 HB2 LEU A 19 11.151 -1.015 5.712 1.00 0.00 H new ATOM 0 HB3 LEU A 19 10.000 -0.097 6.662 1.00 0.00 H new ATOM 0 HG LEU A 19 9.253 -2.824 5.636 1.00 0.00 H new ATOM 0 HD11 LEU A 19 10.137 -3.806 7.716 1.00 0.00 H new ATOM 0 HD12 LEU A 19 11.432 -3.114 6.710 1.00 0.00 H new ATOM 0 HD13 LEU A 19 10.856 -2.235 8.146 1.00 0.00 H new ATOM 0 HD21 LEU A 19 7.870 -2.832 7.675 1.00 0.00 H new ATOM 0 HD22 LEU A 19 8.501 -1.224 8.104 1.00 0.00 H new ATOM 0 HD23 LEU A 19 7.511 -1.430 6.640 1.00 0.00 H new ATOM 249 N GLU A 20 9.851 1.266 2.862 1.00 0.00 N ATOM 250 CA GLU A 20 10.563 2.348 2.191 1.00 0.00 C ATOM 251 C GLU A 20 9.592 3.424 1.715 1.00 0.00 C ATOM 252 O GLU A 20 8.400 3.169 1.539 1.00 0.00 O ATOM 253 CB GLU A 20 11.361 1.804 1.004 1.00 0.00 C ATOM 254 CG GLU A 20 12.428 0.797 1.399 1.00 0.00 C ATOM 255 CD GLU A 20 13.485 0.617 0.327 1.00 0.00 C ATOM 256 OE1 GLU A 20 13.145 0.105 -0.760 1.00 0.00 O ATOM 257 OE2 GLU A 20 14.652 0.988 0.574 1.00 0.00 O ATOM 0 H GLU A 20 9.021 0.937 2.368 1.00 0.00 H new ATOM 0 HA GLU A 20 11.252 2.795 2.908 1.00 0.00 H new ATOM 0 HB2 GLU A 20 10.674 1.335 0.299 1.00 0.00 H new ATOM 0 HB3 GLU A 20 11.834 2.636 0.483 1.00 0.00 H new ATOM 0 HG2 GLU A 20 12.905 1.122 2.323 1.00 0.00 H new ATOM 0 HG3 GLU A 20 11.957 -0.164 1.605 1.00 0.00 H new ATOM 264 N LYS A 21 10.110 4.630 1.508 1.00 0.00 N ATOM 265 CA LYS A 21 9.292 5.747 1.051 1.00 0.00 C ATOM 266 C LYS A 21 8.311 5.298 -0.028 1.00 0.00 C ATOM 267 O LYS A 21 8.670 5.127 -1.193 1.00 0.00 O ATOM 268 CB LYS A 21 10.180 6.871 0.512 1.00 0.00 C ATOM 269 CG LYS A 21 10.664 7.831 1.585 1.00 0.00 C ATOM 270 CD LYS A 21 11.671 8.825 1.031 1.00 0.00 C ATOM 271 CE LYS A 21 13.091 8.288 1.117 1.00 0.00 C ATOM 272 NZ LYS A 21 13.462 7.504 -0.093 1.00 0.00 N ATOM 0 H LYS A 21 11.094 4.859 1.650 1.00 0.00 H new ATOM 0 HA LYS A 21 8.723 6.119 1.903 1.00 0.00 H new ATOM 0 HB2 LYS A 21 11.044 6.432 0.012 1.00 0.00 H new ATOM 0 HB3 LYS A 21 9.626 7.431 -0.242 1.00 0.00 H new ATOM 0 HG2 LYS A 21 9.813 8.369 2.004 1.00 0.00 H new ATOM 0 HG3 LYS A 21 11.118 7.268 2.400 1.00 0.00 H new ATOM 0 HD2 LYS A 21 11.428 9.049 -0.008 1.00 0.00 H new ATOM 0 HD3 LYS A 21 11.601 9.762 1.584 1.00 0.00 H new ATOM 0 HE2 LYS A 21 13.786 9.118 1.239 1.00 0.00 H new ATOM 0 HE3 LYS A 21 13.188 7.658 2.001 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 14.368 7.852 -0.468 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 13.554 6.499 0.159 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 12.723 7.613 -0.817 1.00 0.00 H new ATOM 286 N PRO A 22 7.044 5.104 0.366 1.00 0.00 N ATOM 287 CA PRO A 22 5.986 4.674 -0.553 1.00 0.00 C ATOM 288 C PRO A 22 5.611 5.761 -1.554 1.00 0.00 C ATOM 289 O PRO A 22 5.199 6.857 -1.172 1.00 0.00 O ATOM 290 CB PRO A 22 4.808 4.374 0.377 1.00 0.00 C ATOM 291 CG PRO A 22 5.053 5.216 1.581 1.00 0.00 C ATOM 292 CD PRO A 22 6.546 5.289 1.740 1.00 0.00 C ATOM 0 HA PRO A 22 6.295 3.823 -1.160 1.00 0.00 H new ATOM 0 HB2 PRO A 22 3.858 4.624 -0.094 1.00 0.00 H new ATOM 0 HB3 PRO A 22 4.767 3.316 0.635 1.00 0.00 H new ATOM 0 HG2 PRO A 22 4.625 6.211 1.455 1.00 0.00 H new ATOM 0 HG3 PRO A 22 4.588 4.778 2.464 1.00 0.00 H new ATOM 0 HD2 PRO A 22 6.860 6.247 2.156 1.00 0.00 H new ATOM 0 HD3 PRO A 22 6.917 4.514 2.410 1.00 0.00 H new ATOM 300 N LYS A 23 5.757 5.452 -2.838 1.00 0.00 N ATOM 301 CA LYS A 23 5.432 6.402 -3.896 1.00 0.00 C ATOM 302 C LYS A 23 3.929 6.436 -4.154 1.00 0.00 C ATOM 303 O LYS A 23 3.369 7.483 -4.480 1.00 0.00 O ATOM 304 CB LYS A 23 6.173 6.036 -5.184 1.00 0.00 C ATOM 305 CG LYS A 23 7.685 6.105 -5.056 1.00 0.00 C ATOM 306 CD LYS A 23 8.372 5.702 -6.350 1.00 0.00 C ATOM 307 CE LYS A 23 8.219 6.773 -7.420 1.00 0.00 C ATOM 308 NZ LYS A 23 9.186 6.584 -8.536 1.00 0.00 N ATOM 0 H LYS A 23 6.098 4.551 -3.171 1.00 0.00 H new ATOM 0 HA LYS A 23 5.750 7.393 -3.570 1.00 0.00 H new ATOM 0 HB2 LYS A 23 5.888 5.028 -5.483 1.00 0.00 H new ATOM 0 HB3 LYS A 23 5.853 6.708 -5.981 1.00 0.00 H new ATOM 0 HG2 LYS A 23 7.982 7.118 -4.785 1.00 0.00 H new ATOM 0 HG3 LYS A 23 8.013 5.450 -4.249 1.00 0.00 H new ATOM 0 HD2 LYS A 23 9.431 5.524 -6.161 1.00 0.00 H new ATOM 0 HD3 LYS A 23 7.950 4.764 -6.710 1.00 0.00 H new ATOM 0 HE2 LYS A 23 7.202 6.751 -7.813 1.00 0.00 H new ATOM 0 HE3 LYS A 23 8.367 7.756 -6.974 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 9.050 7.333 -9.244 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 10.157 6.630 -8.166 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 9.028 5.656 -8.979 1.00 0.00 H new ATOM 322 N TYR A 24 3.281 5.286 -4.004 1.00 0.00 N ATOM 323 CA TYR A 24 1.843 5.185 -4.222 1.00 0.00 C ATOM 324 C TYR A 24 1.196 4.282 -3.176 1.00 0.00 C ATOM 325 O TYR A 24 1.883 3.674 -2.354 1.00 0.00 O ATOM 326 CB TYR A 24 1.555 4.647 -5.625 1.00 0.00 C ATOM 327 CG TYR A 24 2.596 5.040 -6.649 1.00 0.00 C ATOM 328 CD1 TYR A 24 3.776 4.318 -6.780 1.00 0.00 C ATOM 329 CD2 TYR A 24 2.399 6.132 -7.485 1.00 0.00 C ATOM 330 CE1 TYR A 24 4.730 4.673 -7.714 1.00 0.00 C ATOM 331 CE2 TYR A 24 3.347 6.494 -8.422 1.00 0.00 C ATOM 332 CZ TYR A 24 4.511 5.761 -8.533 1.00 0.00 C ATOM 333 OH TYR A 24 5.458 6.119 -9.465 1.00 0.00 O ATOM 0 H TYR A 24 3.729 4.411 -3.732 1.00 0.00 H new ATOM 0 HA TYR A 24 1.416 6.183 -4.128 1.00 0.00 H new ATOM 0 HB2 TYR A 24 1.492 3.560 -5.582 1.00 0.00 H new ATOM 0 HB3 TYR A 24 0.581 5.010 -5.952 1.00 0.00 H new ATOM 0 HD1 TYR A 24 3.950 3.465 -6.141 1.00 0.00 H new ATOM 0 HD2 TYR A 24 1.489 6.708 -7.401 1.00 0.00 H new ATOM 0 HE1 TYR A 24 5.642 4.102 -7.802 1.00 0.00 H new ATOM 0 HE2 TYR A 24 3.178 7.346 -9.064 1.00 0.00 H new ATOM 0 HH TYR A 24 5.148 6.906 -9.960 1.00 0.00 H new ATOM 343 N ARG A 25 -0.129 4.198 -3.215 1.00 0.00 N ATOM 344 CA ARG A 25 -0.871 3.370 -2.271 1.00 0.00 C ATOM 345 C ARG A 25 -1.914 2.524 -2.994 1.00 0.00 C ATOM 346 O ARG A 25 -2.260 2.793 -4.144 1.00 0.00 O ATOM 347 CB ARG A 25 -1.550 4.245 -1.216 1.00 0.00 C ATOM 348 CG ARG A 25 -0.638 4.624 -0.060 1.00 0.00 C ATOM 349 CD ARG A 25 -1.332 5.565 0.912 1.00 0.00 C ATOM 350 NE ARG A 25 -1.461 6.915 0.370 1.00 0.00 N ATOM 351 CZ ARG A 25 -0.492 7.823 0.422 1.00 0.00 C ATOM 352 NH1 ARG A 25 0.669 7.526 0.988 1.00 0.00 N ATOM 353 NH2 ARG A 25 -0.685 9.030 -0.094 1.00 0.00 N ATOM 0 H ARG A 25 -0.712 4.693 -3.890 1.00 0.00 H new ATOM 0 HA ARG A 25 -0.164 2.702 -1.778 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.917 5.155 -1.692 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -2.420 3.718 -0.824 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.323 3.723 0.466 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.263 5.099 -0.447 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -2.321 5.174 1.151 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -0.770 5.601 1.845 1.00 0.00 H new ATOM 0 HE ARG A 25 -2.343 7.175 -0.072 1.00 0.00 H new ATOM 0 HH11 ARG A 25 0.820 6.599 1.385 1.00 0.00 H new ATOM 0 HH12 ARG A 25 1.411 8.225 1.027 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -1.577 9.261 -0.531 1.00 0.00 H new ATOM 0 HH22 ARG A 25 0.059 9.727 -0.054 1.00 0.00 H new ATOM 367 N CYS A 26 -2.413 1.498 -2.311 1.00 0.00 N ATOM 368 CA CYS A 26 -3.416 0.611 -2.887 1.00 0.00 C ATOM 369 C CYS A 26 -4.781 1.292 -2.936 1.00 0.00 C ATOM 370 O CYS A 26 -5.292 1.788 -1.932 1.00 0.00 O ATOM 371 CB CYS A 26 -3.509 -0.683 -2.075 1.00 0.00 C ATOM 372 SG CYS A 26 -4.700 -1.892 -2.737 1.00 0.00 S ATOM 0 H CYS A 26 -2.138 1.261 -1.358 1.00 0.00 H new ATOM 0 HA CYS A 26 -3.112 0.372 -3.906 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -2.523 -1.145 -2.034 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -3.788 -0.437 -1.051 1.00 0.00 H new ATOM 0 HG CYS A 26 -5.440 -1.322 -3.642 1.00 0.00 H new ATOM 377 N PRO A 27 -5.386 1.318 -4.133 1.00 0.00 N ATOM 378 CA PRO A 27 -6.699 1.935 -4.343 1.00 0.00 C ATOM 379 C PRO A 27 -7.823 1.144 -3.682 1.00 0.00 C ATOM 380 O PRO A 27 -9.002 1.398 -3.929 1.00 0.00 O ATOM 381 CB PRO A 27 -6.859 1.920 -5.865 1.00 0.00 C ATOM 382 CG PRO A 27 -5.998 0.795 -6.326 1.00 0.00 C ATOM 383 CD PRO A 27 -4.835 0.747 -5.373 1.00 0.00 C ATOM 0 HA PRO A 27 -6.756 2.931 -3.905 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -7.899 1.766 -6.152 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -6.544 2.866 -6.305 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -6.548 -0.146 -6.318 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -5.658 0.957 -7.349 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -4.480 -0.273 -5.223 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -3.989 1.328 -5.742 1.00 0.00 H new ATOM 391 N ALA A 28 -7.450 0.185 -2.841 1.00 0.00 N ATOM 392 CA ALA A 28 -8.428 -0.641 -2.143 1.00 0.00 C ATOM 393 C ALA A 28 -8.339 -0.439 -0.634 1.00 0.00 C ATOM 394 O ALA A 28 -9.245 0.123 -0.018 1.00 0.00 O ATOM 395 CB ALA A 28 -8.226 -2.108 -2.494 1.00 0.00 C ATOM 0 H ALA A 28 -6.478 -0.039 -2.627 1.00 0.00 H new ATOM 0 HA ALA A 28 -9.423 -0.335 -2.466 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -8.963 -2.713 -1.966 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -8.347 -2.245 -3.569 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -7.223 -2.418 -2.199 1.00 0.00 H new ATOM 401 N CYS A 29 -7.242 -0.902 -0.043 1.00 0.00 N ATOM 402 CA CYS A 29 -7.036 -0.773 1.394 1.00 0.00 C ATOM 403 C CYS A 29 -6.233 0.484 1.718 1.00 0.00 C ATOM 404 O CYS A 29 -6.145 0.896 2.875 1.00 0.00 O ATOM 405 CB CYS A 29 -6.313 -2.007 1.939 1.00 0.00 C ATOM 406 SG CYS A 29 -4.823 -2.472 1.000 1.00 0.00 S ATOM 0 H CYS A 29 -6.482 -1.370 -0.538 1.00 0.00 H new ATOM 0 HA CYS A 29 -8.013 -0.692 1.870 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -6.033 -1.822 2.976 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -7.005 -2.849 1.941 1.00 0.00 H new ATOM 0 HG CYS A 29 -5.027 -2.267 -0.267 1.00 0.00 H new ATOM 411 N ARG A 30 -5.650 1.089 0.688 1.00 0.00 N ATOM 412 CA ARG A 30 -4.855 2.298 0.863 1.00 0.00 C ATOM 413 C ARG A 30 -3.588 2.005 1.662 1.00 0.00 C ATOM 414 O ARG A 30 -3.293 2.681 2.648 1.00 0.00 O ATOM 415 CB ARG A 30 -5.677 3.378 1.568 1.00 0.00 C ATOM 416 CG ARG A 30 -6.979 3.712 0.859 1.00 0.00 C ATOM 417 CD ARG A 30 -6.742 4.610 -0.346 1.00 0.00 C ATOM 418 NE ARG A 30 -7.886 5.477 -0.616 1.00 0.00 N ATOM 419 CZ ARG A 30 -7.823 6.559 -1.384 1.00 0.00 C ATOM 420 NH1 ARG A 30 -6.678 6.905 -1.954 1.00 0.00 N ATOM 421 NH2 ARG A 30 -8.908 7.297 -1.582 1.00 0.00 N ATOM 0 H ARG A 30 -5.713 0.762 -0.276 1.00 0.00 H new ATOM 0 HA ARG A 30 -4.566 2.658 -0.124 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -5.900 3.048 2.583 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -5.076 4.283 1.652 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -7.466 2.791 0.538 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -7.657 4.206 1.555 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -5.856 5.222 -0.174 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -6.539 3.995 -1.222 1.00 0.00 H new ATOM 0 HE ARG A 30 -8.782 5.239 -0.192 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -5.842 6.340 -1.804 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -6.632 7.736 -2.543 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -9.791 7.034 -1.144 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -8.859 8.128 -2.172 1.00 0.00 H new ATOM 435 N VAL A 31 -2.843 0.992 1.230 1.00 0.00 N ATOM 436 CA VAL A 31 -1.609 0.609 1.905 1.00 0.00 C ATOM 437 C VAL A 31 -0.392 1.190 1.194 1.00 0.00 C ATOM 438 O VAL A 31 -0.376 1.360 -0.025 1.00 0.00 O ATOM 439 CB VAL A 31 -1.462 -0.922 1.981 1.00 0.00 C ATOM 440 CG1 VAL A 31 -2.539 -1.518 2.875 1.00 0.00 C ATOM 441 CG2 VAL A 31 -1.516 -1.532 0.588 1.00 0.00 C ATOM 0 H VAL A 31 -3.073 0.422 0.416 1.00 0.00 H new ATOM 0 HA VAL A 31 -1.663 1.012 2.916 1.00 0.00 H new ATOM 0 HB VAL A 31 -0.491 -1.155 2.418 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -2.419 -2.601 2.917 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -2.448 -1.104 3.879 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -3.522 -1.277 2.471 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -1.411 -2.614 0.660 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -2.471 -1.291 0.122 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -0.705 -1.128 -0.018 1.00 0.00 H new ATOM 451 N PRO A 32 0.655 1.503 1.973 1.00 0.00 N ATOM 452 CA PRO A 32 1.897 2.070 1.439 1.00 0.00 C ATOM 453 C PRO A 32 2.688 1.060 0.615 1.00 0.00 C ATOM 454 O PRO A 32 3.058 -0.005 1.110 1.00 0.00 O ATOM 455 CB PRO A 32 2.677 2.461 2.697 1.00 0.00 C ATOM 456 CG PRO A 32 2.154 1.561 3.763 1.00 0.00 C ATOM 457 CD PRO A 32 0.705 1.328 3.434 1.00 0.00 C ATOM 0 HA PRO A 32 1.707 2.903 0.762 1.00 0.00 H new ATOM 0 HB2 PRO A 32 3.749 2.326 2.556 1.00 0.00 H new ATOM 0 HB3 PRO A 32 2.519 3.509 2.951 1.00 0.00 H new ATOM 0 HG2 PRO A 32 2.705 0.621 3.785 1.00 0.00 H new ATOM 0 HG3 PRO A 32 2.262 2.017 4.747 1.00 0.00 H new ATOM 0 HD2 PRO A 32 0.381 0.330 3.731 1.00 0.00 H new ATOM 0 HD3 PRO A 32 0.057 2.039 3.946 1.00 0.00 H new ATOM 465 N TYR A 33 2.943 1.400 -0.643 1.00 0.00 N ATOM 466 CA TYR A 33 3.688 0.522 -1.537 1.00 0.00 C ATOM 467 C TYR A 33 4.554 1.330 -2.498 1.00 0.00 C ATOM 468 O TYR A 33 4.062 2.210 -3.206 1.00 0.00 O ATOM 469 CB TYR A 33 2.729 -0.372 -2.325 1.00 0.00 C ATOM 470 CG TYR A 33 2.341 0.196 -3.671 1.00 0.00 C ATOM 471 CD1 TYR A 33 3.276 0.316 -4.692 1.00 0.00 C ATOM 472 CD2 TYR A 33 1.039 0.611 -3.923 1.00 0.00 C ATOM 473 CE1 TYR A 33 2.926 0.834 -5.924 1.00 0.00 C ATOM 474 CE2 TYR A 33 0.680 1.130 -5.152 1.00 0.00 C ATOM 475 CZ TYR A 33 1.627 1.240 -6.149 1.00 0.00 C ATOM 476 OH TYR A 33 1.274 1.755 -7.375 1.00 0.00 O ATOM 0 H TYR A 33 2.644 2.278 -1.067 1.00 0.00 H new ATOM 0 HA TYR A 33 4.340 -0.104 -0.928 1.00 0.00 H new ATOM 0 HB2 TYR A 33 3.193 -1.348 -2.472 1.00 0.00 H new ATOM 0 HB3 TYR A 33 1.827 -0.533 -1.734 1.00 0.00 H new ATOM 0 HD1 TYR A 33 4.294 -0.001 -4.519 1.00 0.00 H new ATOM 0 HD2 TYR A 33 0.295 0.526 -3.145 1.00 0.00 H new ATOM 0 HE1 TYR A 33 3.665 0.921 -6.707 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -0.336 1.448 -5.331 1.00 0.00 H new ATOM 0 HH TYR A 33 0.323 1.992 -7.369 1.00 0.00 H new ATOM 486 N CYS A 34 5.847 1.025 -2.519 1.00 0.00 N ATOM 487 CA CYS A 34 6.784 1.721 -3.393 1.00 0.00 C ATOM 488 C CYS A 34 6.447 1.471 -4.860 1.00 0.00 C ATOM 489 O CYS A 34 5.951 2.359 -5.554 1.00 0.00 O ATOM 490 CB CYS A 34 8.216 1.269 -3.103 1.00 0.00 C ATOM 491 SG CYS A 34 8.376 -0.510 -2.743 1.00 0.00 S ATOM 0 H CYS A 34 6.270 0.300 -1.940 1.00 0.00 H new ATOM 0 HA CYS A 34 6.701 2.790 -3.196 1.00 0.00 H new ATOM 0 HB2 CYS A 34 8.843 1.513 -3.960 1.00 0.00 H new ATOM 0 HB3 CYS A 34 8.600 1.836 -2.255 1.00 0.00 H new ATOM 0 HG CYS A 34 9.003 -0.670 -1.615 1.00 0.00 H new ATOM 496 N SER A 35 6.720 0.257 -5.326 1.00 0.00 N ATOM 497 CA SER A 35 6.450 -0.109 -6.711 1.00 0.00 C ATOM 498 C SER A 35 5.414 -1.227 -6.786 1.00 0.00 C ATOM 499 O SER A 35 4.913 -1.693 -5.763 1.00 0.00 O ATOM 500 CB SER A 35 7.740 -0.547 -7.407 1.00 0.00 C ATOM 501 OG SER A 35 8.589 0.562 -7.651 1.00 0.00 O ATOM 0 H SER A 35 7.128 -0.490 -4.764 1.00 0.00 H new ATOM 0 HA SER A 35 6.051 0.768 -7.220 1.00 0.00 H new ATOM 0 HB2 SER A 35 8.260 -1.278 -6.789 1.00 0.00 H new ATOM 0 HB3 SER A 35 7.500 -1.039 -8.349 1.00 0.00 H new ATOM 0 HG SER A 35 9.407 0.256 -8.095 1.00 0.00 H new ATOM 507 N VAL A 36 5.099 -1.653 -8.005 1.00 0.00 N ATOM 508 CA VAL A 36 4.125 -2.717 -8.215 1.00 0.00 C ATOM 509 C VAL A 36 4.559 -4.004 -7.523 1.00 0.00 C ATOM 510 O VAL A 36 3.742 -4.709 -6.930 1.00 0.00 O ATOM 511 CB VAL A 36 3.915 -2.999 -9.714 1.00 0.00 C ATOM 512 CG1 VAL A 36 2.909 -4.122 -9.912 1.00 0.00 C ATOM 513 CG2 VAL A 36 3.467 -1.737 -10.436 1.00 0.00 C ATOM 0 H VAL A 36 5.504 -1.277 -8.862 1.00 0.00 H new ATOM 0 HA VAL A 36 3.185 -2.374 -7.783 1.00 0.00 H new ATOM 0 HB VAL A 36 4.866 -3.317 -10.142 1.00 0.00 H new ATOM 0 HG11 VAL A 36 2.774 -4.306 -10.978 1.00 0.00 H new ATOM 0 HG12 VAL A 36 3.276 -5.028 -9.431 1.00 0.00 H new ATOM 0 HG13 VAL A 36 1.954 -3.837 -9.470 1.00 0.00 H new ATOM 0 HG21 VAL A 36 3.323 -1.955 -11.494 1.00 0.00 H new ATOM 0 HG22 VAL A 36 2.528 -1.386 -10.007 1.00 0.00 H new ATOM 0 HG23 VAL A 36 4.228 -0.965 -10.325 1.00 0.00 H new ATOM 523 N VAL A 37 5.851 -4.305 -7.601 1.00 0.00 N ATOM 524 CA VAL A 37 6.395 -5.507 -6.981 1.00 0.00 C ATOM 525 C VAL A 37 5.812 -5.719 -5.589 1.00 0.00 C ATOM 526 O VAL A 37 5.076 -6.678 -5.352 1.00 0.00 O ATOM 527 CB VAL A 37 7.930 -5.439 -6.877 1.00 0.00 C ATOM 528 CG1 VAL A 37 8.473 -6.674 -6.174 1.00 0.00 C ATOM 529 CG2 VAL A 37 8.551 -5.286 -8.258 1.00 0.00 C ATOM 0 H VAL A 37 6.541 -3.733 -8.088 1.00 0.00 H new ATOM 0 HA VAL A 37 6.118 -6.346 -7.620 1.00 0.00 H new ATOM 0 HB VAL A 37 8.198 -4.565 -6.284 1.00 0.00 H new ATOM 0 HG11 VAL A 37 9.559 -6.608 -6.110 1.00 0.00 H new ATOM 0 HG12 VAL A 37 8.053 -6.735 -5.170 1.00 0.00 H new ATOM 0 HG13 VAL A 37 8.196 -7.565 -6.738 1.00 0.00 H new ATOM 0 HG21 VAL A 37 9.636 -5.240 -8.166 1.00 0.00 H new ATOM 0 HG22 VAL A 37 8.276 -6.140 -8.877 1.00 0.00 H new ATOM 0 HG23 VAL A 37 8.187 -4.369 -8.721 1.00 0.00 H new ATOM 539 N CYS A 38 6.145 -4.819 -4.670 1.00 0.00 N ATOM 540 CA CYS A 38 5.654 -4.906 -3.300 1.00 0.00 C ATOM 541 C CYS A 38 4.133 -5.022 -3.273 1.00 0.00 C ATOM 542 O CYS A 38 3.564 -5.675 -2.397 1.00 0.00 O ATOM 543 CB CYS A 38 6.097 -3.681 -2.498 1.00 0.00 C ATOM 544 SG CYS A 38 7.752 -3.839 -1.753 1.00 0.00 S ATOM 0 H CYS A 38 6.753 -4.020 -4.850 1.00 0.00 H new ATOM 0 HA CYS A 38 6.077 -5.802 -2.846 1.00 0.00 H new ATOM 0 HB2 CYS A 38 6.086 -2.809 -3.152 1.00 0.00 H new ATOM 0 HB3 CYS A 38 5.370 -3.496 -1.707 1.00 0.00 H new ATOM 0 HG CYS A 38 8.396 -2.717 -1.885 1.00 0.00 H new ATOM 549 N PHE A 39 3.479 -4.384 -4.239 1.00 0.00 N ATOM 550 CA PHE A 39 2.024 -4.415 -4.326 1.00 0.00 C ATOM 551 C PHE A 39 1.533 -5.795 -4.752 1.00 0.00 C ATOM 552 O PHE A 39 0.429 -6.209 -4.400 1.00 0.00 O ATOM 553 CB PHE A 39 1.529 -3.357 -5.315 1.00 0.00 C ATOM 554 CG PHE A 39 0.066 -3.475 -5.636 1.00 0.00 C ATOM 555 CD1 PHE A 39 -0.890 -3.274 -4.654 1.00 0.00 C ATOM 556 CD2 PHE A 39 -0.352 -3.786 -6.920 1.00 0.00 C ATOM 557 CE1 PHE A 39 -2.237 -3.381 -4.946 1.00 0.00 C ATOM 558 CE2 PHE A 39 -1.697 -3.894 -7.218 1.00 0.00 C ATOM 559 CZ PHE A 39 -2.641 -3.692 -6.229 1.00 0.00 C ATOM 0 H PHE A 39 3.934 -3.840 -4.972 1.00 0.00 H new ATOM 0 HA PHE A 39 1.621 -4.196 -3.337 1.00 0.00 H new ATOM 0 HB2 PHE A 39 1.724 -2.367 -4.903 1.00 0.00 H new ATOM 0 HB3 PHE A 39 2.103 -3.437 -6.238 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -0.579 -3.031 -3.649 1.00 0.00 H new ATOM 0 HD2 PHE A 39 0.382 -3.946 -7.696 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -2.972 -3.221 -4.171 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -2.010 -4.136 -8.223 1.00 0.00 H new ATOM 0 HZ PHE A 39 -3.693 -3.777 -6.459 1.00 0.00 H new ATOM 569 N ARG A 40 2.363 -6.502 -5.513 1.00 0.00 N ATOM 570 CA ARG A 40 2.013 -7.836 -5.989 1.00 0.00 C ATOM 571 C ARG A 40 1.764 -8.783 -4.819 1.00 0.00 C ATOM 572 O ARG A 40 0.655 -9.286 -4.639 1.00 0.00 O ATOM 573 CB ARG A 40 3.127 -8.390 -6.880 1.00 0.00 C ATOM 574 CG ARG A 40 3.309 -7.620 -8.177 1.00 0.00 C ATOM 575 CD ARG A 40 4.035 -8.453 -9.222 1.00 0.00 C ATOM 576 NE ARG A 40 5.408 -8.753 -8.825 1.00 0.00 N ATOM 577 CZ ARG A 40 6.232 -9.510 -9.541 1.00 0.00 C ATOM 578 NH1 ARG A 40 5.824 -10.040 -10.685 1.00 0.00 N ATOM 579 NH2 ARG A 40 7.467 -9.737 -9.113 1.00 0.00 N ATOM 0 H ARG A 40 3.281 -6.174 -5.813 1.00 0.00 H new ATOM 0 HA ARG A 40 1.095 -7.758 -6.572 1.00 0.00 H new ATOM 0 HB2 ARG A 40 4.065 -8.377 -6.325 1.00 0.00 H new ATOM 0 HB3 ARG A 40 2.909 -9.432 -7.114 1.00 0.00 H new ATOM 0 HG2 ARG A 40 2.335 -7.319 -8.563 1.00 0.00 H new ATOM 0 HG3 ARG A 40 3.871 -6.707 -7.983 1.00 0.00 H new ATOM 0 HD2 ARG A 40 3.493 -9.385 -9.384 1.00 0.00 H new ATOM 0 HD3 ARG A 40 4.041 -7.918 -10.172 1.00 0.00 H new ATOM 0 HE ARG A 40 5.753 -8.360 -7.950 1.00 0.00 H new ATOM 0 HH11 ARG A 40 4.875 -9.867 -11.018 1.00 0.00 H new ATOM 0 HH12 ARG A 40 6.459 -10.621 -11.233 1.00 0.00 H new ATOM 0 HH21 ARG A 40 7.785 -9.330 -8.233 1.00 0.00 H new ATOM 0 HH22 ARG A 40 8.099 -10.318 -9.664 1.00 0.00 H new ATOM 593 N LYS A 41 2.803 -9.022 -4.026 1.00 0.00 N ATOM 594 CA LYS A 41 2.699 -9.908 -2.873 1.00 0.00 C ATOM 595 C LYS A 41 1.522 -9.511 -1.987 1.00 0.00 C ATOM 596 O LYS A 41 0.953 -10.345 -1.283 1.00 0.00 O ATOM 597 CB LYS A 41 3.995 -9.877 -2.061 1.00 0.00 C ATOM 598 CG LYS A 41 5.226 -10.255 -2.867 1.00 0.00 C ATOM 599 CD LYS A 41 6.506 -9.898 -2.130 1.00 0.00 C ATOM 600 CE LYS A 41 6.726 -10.801 -0.926 1.00 0.00 C ATOM 601 NZ LYS A 41 7.167 -12.165 -1.329 1.00 0.00 N ATOM 0 H LYS A 41 3.728 -8.614 -4.161 1.00 0.00 H new ATOM 0 HA LYS A 41 2.531 -10.921 -3.239 1.00 0.00 H new ATOM 0 HB2 LYS A 41 4.133 -8.877 -1.650 1.00 0.00 H new ATOM 0 HB3 LYS A 41 3.901 -10.559 -1.216 1.00 0.00 H new ATOM 0 HG2 LYS A 41 5.211 -11.325 -3.075 1.00 0.00 H new ATOM 0 HG3 LYS A 41 5.204 -9.743 -3.829 1.00 0.00 H new ATOM 0 HD2 LYS A 41 7.354 -9.983 -2.809 1.00 0.00 H new ATOM 0 HD3 LYS A 41 6.462 -8.859 -1.804 1.00 0.00 H new ATOM 0 HE2 LYS A 41 7.475 -10.356 -0.270 1.00 0.00 H new ATOM 0 HE3 LYS A 41 5.802 -10.873 -0.352 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 7.404 -12.718 -0.481 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 6.400 -12.638 -1.848 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 8.005 -12.092 -1.940 1.00 0.00 H new ATOM 615 N HIS A 42 1.162 -8.232 -2.028 1.00 0.00 N ATOM 616 CA HIS A 42 0.051 -7.725 -1.230 1.00 0.00 C ATOM 617 C HIS A 42 -1.287 -8.100 -1.861 1.00 0.00 C ATOM 618 O HIS A 42 -2.061 -8.869 -1.290 1.00 0.00 O ATOM 619 CB HIS A 42 0.152 -6.206 -1.084 1.00 0.00 C ATOM 620 CG HIS A 42 -1.172 -5.535 -0.883 1.00 0.00 C ATOM 621 ND1 HIS A 42 -1.901 -5.643 0.283 1.00 0.00 N ATOM 622 CD2 HIS A 42 -1.897 -4.741 -1.706 1.00 0.00 C ATOM 623 CE1 HIS A 42 -3.018 -4.947 0.167 1.00 0.00 C ATOM 624 NE2 HIS A 42 -3.039 -4.390 -1.031 1.00 0.00 N ATOM 0 H HIS A 42 1.623 -7.528 -2.605 1.00 0.00 H new ATOM 0 HA HIS A 42 0.107 -8.182 -0.242 1.00 0.00 H new ATOM 0 HB2 HIS A 42 0.800 -5.973 -0.240 1.00 0.00 H new ATOM 0 HB3 HIS A 42 0.627 -5.794 -1.974 1.00 0.00 H new ATOM 0 HD2 HIS A 42 -1.627 -4.440 -2.707 1.00 0.00 H new ATOM 0 HE1 HIS A 42 -3.783 -4.850 0.923 1.00 0.00 H new ATOM 0 HE2 HIS A 42 -3.784 -3.795 -1.395 1.00 0.00 H new ATOM 632 N LYS A 43 -1.554 -7.550 -3.041 1.00 0.00 N ATOM 633 CA LYS A 43 -2.797 -7.826 -3.750 1.00 0.00 C ATOM 634 C LYS A 43 -3.257 -9.260 -3.505 1.00 0.00 C ATOM 635 O LYS A 43 -4.444 -9.516 -3.311 1.00 0.00 O ATOM 636 CB LYS A 43 -2.616 -7.586 -5.251 1.00 0.00 C ATOM 637 CG LYS A 43 -3.881 -7.817 -6.060 1.00 0.00 C ATOM 638 CD LYS A 43 -4.777 -6.590 -6.056 1.00 0.00 C ATOM 639 CE LYS A 43 -5.769 -6.627 -4.904 1.00 0.00 C ATOM 640 NZ LYS A 43 -7.004 -5.854 -5.211 1.00 0.00 N ATOM 0 H LYS A 43 -0.925 -6.910 -3.526 1.00 0.00 H new ATOM 0 HA LYS A 43 -3.561 -7.148 -3.369 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -2.276 -6.563 -5.409 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -1.831 -8.244 -5.624 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -3.616 -8.072 -7.086 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -4.426 -8.668 -5.651 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -4.165 -5.691 -5.981 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -5.317 -6.530 -7.001 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -6.033 -7.662 -4.685 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -5.300 -6.221 -4.008 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -7.655 -5.904 -4.401 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -6.755 -4.861 -5.395 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -7.466 -6.257 -6.051 1.00 0.00 H new ATOM 654 N GLU A 44 -2.307 -10.191 -3.515 1.00 0.00 N ATOM 655 CA GLU A 44 -2.616 -11.598 -3.293 1.00 0.00 C ATOM 656 C GLU A 44 -3.579 -11.766 -2.121 1.00 0.00 C ATOM 657 O GLU A 44 -4.596 -12.450 -2.234 1.00 0.00 O ATOM 658 CB GLU A 44 -1.333 -12.390 -3.030 1.00 0.00 C ATOM 659 CG GLU A 44 -0.473 -12.584 -4.267 1.00 0.00 C ATOM 660 CD GLU A 44 0.514 -13.725 -4.118 1.00 0.00 C ATOM 661 OE1 GLU A 44 0.068 -14.888 -4.031 1.00 0.00 O ATOM 662 OE2 GLU A 44 1.733 -13.455 -4.088 1.00 0.00 O ATOM 0 H GLU A 44 -1.319 -9.996 -3.674 1.00 0.00 H new ATOM 0 HA GLU A 44 -3.095 -11.984 -4.193 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -0.748 -11.875 -2.268 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -1.596 -13.367 -2.624 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -1.116 -12.775 -5.126 1.00 0.00 H new ATOM 0 HG3 GLU A 44 0.071 -11.663 -4.475 1.00 0.00 H new ATOM 669 N GLN A 45 -3.250 -11.136 -0.998 1.00 0.00 N ATOM 670 CA GLN A 45 -4.085 -11.217 0.195 1.00 0.00 C ATOM 671 C GLN A 45 -4.602 -9.838 0.592 1.00 0.00 C ATOM 672 O GLN A 45 -4.936 -9.598 1.753 1.00 0.00 O ATOM 673 CB GLN A 45 -3.299 -11.832 1.353 1.00 0.00 C ATOM 674 CG GLN A 45 -2.985 -13.307 1.160 1.00 0.00 C ATOM 675 CD GLN A 45 -2.594 -13.995 2.453 1.00 0.00 C ATOM 676 OE1 GLN A 45 -1.524 -13.739 3.007 1.00 0.00 O ATOM 677 NE2 GLN A 45 -3.460 -14.875 2.941 1.00 0.00 N ATOM 0 H GLN A 45 -2.412 -10.564 -0.889 1.00 0.00 H new ATOM 0 HA GLN A 45 -4.940 -11.854 -0.033 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -2.365 -11.284 1.479 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -3.868 -11.708 2.274 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -3.856 -13.807 0.736 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -2.175 -13.411 0.438 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -4.335 -15.056 2.449 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -3.250 -15.370 3.808 1.00 0.00 H new ATOM 686 N CYS A 46 -4.665 -8.933 -0.379 1.00 0.00 N ATOM 687 CA CYS A 46 -5.140 -7.577 -0.132 1.00 0.00 C ATOM 688 C CYS A 46 -6.550 -7.592 0.449 1.00 0.00 C ATOM 689 O CYS A 46 -7.519 -7.877 -0.253 1.00 0.00 O ATOM 690 CB CYS A 46 -5.119 -6.763 -1.428 1.00 0.00 C ATOM 691 SG CYS A 46 -6.208 -5.302 -1.406 1.00 0.00 S ATOM 0 H CYS A 46 -4.393 -9.115 -1.345 1.00 0.00 H new ATOM 0 HA CYS A 46 -4.472 -7.111 0.593 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -4.097 -6.438 -1.624 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -5.412 -7.409 -2.255 1.00 0.00 H new ATOM 0 HG CYS A 46 -5.726 -4.414 -0.588 1.00 0.00 H new