USER MOD reduce.3.24.130724 H: found=0, std=0, add=255, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 256 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 21 THR OG1 : rot -32:sc= -0.391! USER MOD Set 1.2: A 38 LYS NZ :NH3+ 176:sc= 1.01 (180deg=0.379) USER MOD Set 2.1: A 18 HIS : no HD1:sc= 0 X(o=-0.14,f=0) USER MOD Set 2.2: A 34 ASN : amide:sc= -0.0732 X(o=-0.14,f=0) USER MOD Set 2.3: A 37 GLN : amide:sc= -0.0672 X(o=-0.14,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= -0.837 X(o=-0.84,f=-0.87) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 TYR OH : rot 139:sc= 0.797 USER MOD Single : A 42 LYS NZ :NH3+ -178:sc= -1.18! (180deg=-1.21!) USER MOD ----------------------------------------------------------------- ATOM 136 N ASP A 8 -2.789 6.318 1.764 1.00 0.00 N ATOM 137 CA ASP A 8 -2.357 5.244 2.636 1.00 0.00 C ATOM 138 C ASP A 8 -2.949 3.908 2.197 1.00 0.00 C ATOM 139 O ASP A 8 -3.474 3.784 1.091 1.00 0.00 O ATOM 140 CB ASP A 8 -2.777 5.557 4.068 1.00 0.00 C ATOM 141 CG ASP A 8 -3.605 6.824 4.163 1.00 0.00 C ATOM 142 OD1 ASP A 8 -4.687 6.874 3.540 1.00 0.00 O ATOM 143 OD2 ASP A 8 -3.172 7.765 4.860 1.00 0.00 O ATOM 0 HA ASP A 8 -1.271 5.164 2.580 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -3.351 4.720 4.467 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -1.888 5.659 4.690 1.00 0.00 H new ATOM 148 N CYS A 9 -2.860 2.916 3.075 1.00 0.00 N ATOM 149 CA CYS A 9 -3.387 1.587 2.787 1.00 0.00 C ATOM 150 C CYS A 9 -4.579 1.271 3.682 1.00 0.00 C ATOM 151 O CYS A 9 -5.622 0.821 3.211 1.00 0.00 O ATOM 152 CB CYS A 9 -2.297 0.532 2.985 1.00 0.00 C ATOM 153 SG CYS A 9 -2.885 -1.184 2.817 1.00 0.00 S ATOM 0 H CYS A 9 -2.427 3.007 3.994 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.718 1.571 1.749 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.502 0.705 2.259 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.858 0.659 3.975 1.00 0.00 H new ATOM 158 N GLU A 10 -4.413 1.508 4.978 1.00 0.00 N ATOM 159 CA GLU A 10 -5.471 1.245 5.948 1.00 0.00 C ATOM 160 C GLU A 10 -6.612 2.251 5.815 1.00 0.00 C ATOM 161 O GLU A 10 -7.759 1.945 6.144 1.00 0.00 O ATOM 162 CB GLU A 10 -4.906 1.285 7.369 1.00 0.00 C ATOM 163 CG GLU A 10 -5.358 0.122 8.236 1.00 0.00 C ATOM 164 CD GLU A 10 -4.711 0.132 9.607 1.00 0.00 C ATOM 165 OE1 GLU A 10 -5.160 0.916 10.470 1.00 0.00 O ATOM 166 OE2 GLU A 10 -3.757 -0.646 9.818 1.00 0.00 O ATOM 0 H GLU A 10 -3.555 1.882 5.383 1.00 0.00 H new ATOM 0 HA GLU A 10 -5.870 0.251 5.745 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -3.817 1.288 7.318 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -5.205 2.219 7.844 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -6.442 0.157 8.349 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -5.121 -0.815 7.733 1.00 0.00 H new ATOM 173 N SER A 11 -6.295 3.447 5.331 1.00 0.00 N ATOM 174 CA SER A 11 -7.302 4.489 5.160 1.00 0.00 C ATOM 175 C SER A 11 -8.189 4.186 3.961 1.00 0.00 C ATOM 176 O SER A 11 -9.096 4.952 3.634 1.00 0.00 O ATOM 177 CB SER A 11 -6.633 5.853 4.984 1.00 0.00 C ATOM 178 OG SER A 11 -7.419 6.885 5.553 1.00 0.00 O ATOM 0 H SER A 11 -5.353 3.719 5.051 1.00 0.00 H new ATOM 0 HA SER A 11 -7.923 4.513 6.056 1.00 0.00 H new ATOM 0 HB2 SER A 11 -5.649 5.842 5.452 1.00 0.00 H new ATOM 0 HB3 SER A 11 -6.479 6.052 3.923 1.00 0.00 H new ATOM 0 HG SER A 11 -6.968 7.746 5.428 1.00 0.00 H new ATOM 184 N ILE A 12 -7.915 3.065 3.306 1.00 0.00 N ATOM 185 CA ILE A 12 -8.675 2.654 2.140 1.00 0.00 C ATOM 186 C ILE A 12 -9.284 1.273 2.344 1.00 0.00 C ATOM 187 O ILE A 12 -9.885 0.704 1.432 1.00 0.00 O ATOM 188 CB ILE A 12 -7.782 2.622 0.895 1.00 0.00 C ATOM 189 CG1 ILE A 12 -6.364 2.191 1.267 1.00 0.00 C ATOM 190 CG2 ILE A 12 -7.764 3.985 0.223 1.00 0.00 C ATOM 191 CD1 ILE A 12 -5.644 3.188 2.147 1.00 0.00 C ATOM 0 H ILE A 12 -7.167 2.423 3.567 1.00 0.00 H new ATOM 0 HA ILE A 12 -9.474 3.382 1.999 1.00 0.00 H new ATOM 0 HB ILE A 12 -8.190 1.895 0.193 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -6.407 1.230 1.780 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -5.787 2.040 0.355 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -7.126 3.947 -0.660 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -8.777 4.258 -0.073 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -7.377 4.729 0.919 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -4.644 2.819 2.372 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -5.570 4.144 1.628 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -6.199 3.321 3.076 1.00 0.00 H new ATOM 203 N ASN A 13 -9.117 0.739 3.545 1.00 0.00 N ATOM 204 CA ASN A 13 -9.641 -0.580 3.879 1.00 0.00 C ATOM 205 C ASN A 13 -8.713 -1.676 3.363 1.00 0.00 C ATOM 206 O ASN A 13 -9.166 -2.720 2.896 1.00 0.00 O ATOM 207 CB ASN A 13 -11.041 -0.763 3.291 1.00 0.00 C ATOM 208 CG ASN A 13 -11.657 -2.094 3.671 1.00 0.00 C ATOM 209 OD1 ASN A 13 -11.705 -2.457 4.846 1.00 0.00 O ATOM 210 ND2 ASN A 13 -12.134 -2.832 2.674 1.00 0.00 N ATOM 0 H ASN A 13 -8.621 1.200 4.308 1.00 0.00 H new ATOM 0 HA ASN A 13 -9.701 -0.656 4.965 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -11.686 0.045 3.637 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -10.989 -0.687 2.205 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -12.561 -3.738 2.869 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -12.074 -2.493 1.714 1.00 0.00 H new ATOM 217 N GLY A 14 -7.411 -1.427 3.456 1.00 0.00 N ATOM 218 CA GLY A 14 -6.432 -2.395 3.001 1.00 0.00 C ATOM 219 C GLY A 14 -5.457 -2.785 4.095 1.00 0.00 C ATOM 220 O GLY A 14 -5.465 -2.200 5.178 1.00 0.00 O ATOM 0 H GLY A 14 -7.016 -0.569 3.840 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -6.946 -3.286 2.641 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.881 -1.981 2.156 1.00 0.00 H new ATOM 224 N VAL A 15 -4.614 -3.772 3.814 1.00 0.00 N ATOM 225 CA VAL A 15 -3.630 -4.234 4.784 1.00 0.00 C ATOM 226 C VAL A 15 -2.233 -3.752 4.415 1.00 0.00 C ATOM 227 O VAL A 15 -1.964 -3.430 3.260 1.00 0.00 O ATOM 228 CB VAL A 15 -3.628 -5.771 4.887 1.00 0.00 C ATOM 229 CG1 VAL A 15 -3.193 -6.394 3.571 1.00 0.00 C ATOM 230 CG2 VAL A 15 -2.731 -6.232 6.026 1.00 0.00 C ATOM 0 H VAL A 15 -4.593 -4.267 2.923 1.00 0.00 H new ATOM 0 HA VAL A 15 -3.909 -3.815 5.751 1.00 0.00 H new ATOM 0 HB VAL A 15 -4.644 -6.102 5.101 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -3.198 -7.480 3.663 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -3.882 -6.094 2.781 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -2.187 -6.055 3.323 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -2.744 -7.321 6.081 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -1.712 -5.890 5.848 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -3.094 -5.817 6.966 1.00 0.00 H new ATOM 240 N CYS A 16 -1.346 -3.700 5.403 1.00 0.00 N ATOM 241 CA CYS A 16 0.021 -3.252 5.169 1.00 0.00 C ATOM 242 C CYS A 16 1.024 -4.344 5.525 1.00 0.00 C ATOM 243 O CYS A 16 1.324 -4.566 6.698 1.00 0.00 O ATOM 244 CB CYS A 16 0.318 -1.984 5.973 1.00 0.00 C ATOM 245 SG CYS A 16 0.550 -0.500 4.946 1.00 0.00 S ATOM 0 H CYS A 16 -1.548 -3.961 6.368 1.00 0.00 H new ATOM 0 HA CYS A 16 0.120 -3.027 4.107 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.501 -1.807 6.670 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.216 -2.145 6.570 1.00 0.00 H new ATOM 250 N ARG A 17 1.538 -5.021 4.504 1.00 0.00 N ATOM 251 CA ARG A 17 2.508 -6.090 4.708 1.00 0.00 C ATOM 252 C ARG A 17 3.873 -5.701 4.149 1.00 0.00 C ATOM 253 O ARG A 17 4.213 -4.519 4.078 1.00 0.00 O ATOM 254 CB ARG A 17 2.022 -7.382 4.050 1.00 0.00 C ATOM 255 CG ARG A 17 1.399 -8.365 5.028 1.00 0.00 C ATOM 256 CD ARG A 17 1.198 -9.732 4.395 1.00 0.00 C ATOM 257 NE ARG A 17 -0.200 -10.152 4.434 1.00 0.00 N ATOM 258 CZ ARG A 17 -0.585 -11.417 4.570 1.00 0.00 C ATOM 259 NH1 ARG A 17 0.321 -12.380 4.679 1.00 0.00 N ATOM 260 NH2 ARG A 17 -1.875 -11.721 4.598 1.00 0.00 N ATOM 0 H ARG A 17 1.299 -4.848 3.527 1.00 0.00 H new ATOM 0 HA ARG A 17 2.609 -6.254 5.781 1.00 0.00 H new ATOM 0 HB2 ARG A 17 1.291 -7.135 3.280 1.00 0.00 H new ATOM 0 HB3 ARG A 17 2.862 -7.863 3.549 1.00 0.00 H new ATOM 0 HG2 ARG A 17 2.038 -8.460 5.906 1.00 0.00 H new ATOM 0 HG3 ARG A 17 0.440 -7.978 5.372 1.00 0.00 H new ATOM 0 HD2 ARG A 17 1.540 -9.706 3.360 1.00 0.00 H new ATOM 0 HD3 ARG A 17 1.812 -10.467 4.916 1.00 0.00 H new ATOM 0 HE ARG A 17 -0.921 -9.435 4.352 1.00 0.00 H new ATOM 0 HH11 ARG A 17 1.315 -12.150 4.659 1.00 0.00 H new ATOM 0 HH12 ARG A 17 0.024 -13.350 4.783 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -2.575 -10.983 4.515 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -2.168 -12.692 4.702 1.00 0.00 H new ATOM 274 N HIS A 18 4.652 -6.702 3.755 1.00 0.00 N ATOM 275 CA HIS A 18 5.979 -6.471 3.208 1.00 0.00 C ATOM 276 C HIS A 18 5.920 -6.263 1.700 1.00 0.00 C ATOM 277 O HIS A 18 5.138 -6.907 1.002 1.00 0.00 O ATOM 278 CB HIS A 18 6.890 -7.654 3.531 1.00 0.00 C ATOM 279 CG HIS A 18 8.027 -7.305 4.439 1.00 0.00 C ATOM 280 ND1 HIS A 18 9.349 -7.354 4.044 1.00 0.00 N ATOM 281 CD2 HIS A 18 8.038 -6.897 5.730 1.00 0.00 C ATOM 282 CE1 HIS A 18 10.121 -6.993 5.053 1.00 0.00 C ATOM 283 NE2 HIS A 18 9.351 -6.710 6.087 1.00 0.00 N ATOM 0 H HIS A 18 4.384 -7.685 3.806 1.00 0.00 H new ATOM 0 HA HIS A 18 6.382 -5.567 3.664 1.00 0.00 H new ATOM 0 HB2 HIS A 18 6.297 -8.443 3.993 1.00 0.00 H new ATOM 0 HB3 HIS A 18 7.290 -8.058 2.601 1.00 0.00 H new ATOM 0 HD2 HIS A 18 7.175 -6.747 6.362 1.00 0.00 H new ATOM 0 HE1 HIS A 18 11.199 -6.939 5.035 1.00 0.00 H new ATOM 0 HE2 HIS A 18 9.678 -6.402 7.003 1.00 0.00 H new ATOM 292 N LYS A 19 6.758 -5.361 1.206 1.00 0.00 N ATOM 293 CA LYS A 19 6.812 -5.070 -0.220 1.00 0.00 C ATOM 294 C LYS A 19 7.522 -6.192 -0.969 1.00 0.00 C ATOM 295 O LYS A 19 7.690 -6.134 -2.188 1.00 0.00 O ATOM 296 CB LYS A 19 7.529 -3.741 -0.466 1.00 0.00 C ATOM 297 CG LYS A 19 8.867 -3.631 0.247 1.00 0.00 C ATOM 298 CD LYS A 19 9.920 -2.985 -0.640 1.00 0.00 C ATOM 299 CE LYS A 19 10.857 -4.022 -1.238 1.00 0.00 C ATOM 300 NZ LYS A 19 12.286 -3.628 -1.094 1.00 0.00 N ATOM 0 H LYS A 19 7.410 -4.818 1.772 1.00 0.00 H new ATOM 0 HA LYS A 19 5.790 -4.994 -0.592 1.00 0.00 H new ATOM 0 HB2 LYS A 19 7.686 -3.615 -1.537 1.00 0.00 H new ATOM 0 HB3 LYS A 19 6.885 -2.924 -0.140 1.00 0.00 H new ATOM 0 HG2 LYS A 19 8.748 -3.045 1.158 1.00 0.00 H new ATOM 0 HG3 LYS A 19 9.203 -4.623 0.548 1.00 0.00 H new ATOM 0 HD2 LYS A 19 9.432 -2.430 -1.441 1.00 0.00 H new ATOM 0 HD3 LYS A 19 10.496 -2.265 -0.058 1.00 0.00 H new ATOM 0 HE2 LYS A 19 10.694 -4.983 -0.750 1.00 0.00 H new ATOM 0 HE3 LYS A 19 10.622 -4.157 -2.294 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 12.892 -4.361 -1.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 12.448 -2.724 -1.582 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 12.517 -3.524 -0.085 1.00 0.00 H new ATOM 314 N ASP A 20 7.937 -7.213 -0.226 1.00 0.00 N ATOM 315 CA ASP A 20 8.628 -8.354 -0.810 1.00 0.00 C ATOM 316 C ASP A 20 7.991 -9.662 -0.352 1.00 0.00 C ATOM 317 O ASP A 20 8.658 -10.694 -0.270 1.00 0.00 O ATOM 318 CB ASP A 20 10.108 -8.332 -0.426 1.00 0.00 C ATOM 319 CG ASP A 20 11.021 -8.396 -1.635 1.00 0.00 C ATOM 320 OD1 ASP A 20 10.502 -8.525 -2.764 1.00 0.00 O ATOM 321 OD2 ASP A 20 12.254 -8.318 -1.452 1.00 0.00 O ATOM 0 H ASP A 20 7.806 -7.272 0.784 1.00 0.00 H new ATOM 0 HA ASP A 20 8.542 -8.286 -1.894 1.00 0.00 H new ATOM 0 HB2 ASP A 20 10.320 -7.424 0.138 1.00 0.00 H new ATOM 0 HB3 ASP A 20 10.322 -9.174 0.232 1.00 0.00 H new ATOM 326 N THR A 21 6.696 -9.611 -0.056 1.00 0.00 N ATOM 327 CA THR A 21 5.969 -10.791 0.392 1.00 0.00 C ATOM 328 C THR A 21 6.143 -11.936 -0.595 1.00 0.00 C ATOM 329 O THR A 21 7.227 -12.508 -0.712 1.00 0.00 O ATOM 330 CB THR A 21 4.484 -10.466 0.560 1.00 0.00 C ATOM 331 OG1 THR A 21 4.298 -9.088 0.822 1.00 0.00 O ATOM 332 CG2 THR A 21 3.825 -11.240 1.682 1.00 0.00 C ATOM 0 H THR A 21 6.130 -8.765 -0.119 1.00 0.00 H new ATOM 0 HA THR A 21 6.376 -11.098 1.355 1.00 0.00 H new ATOM 0 HB THR A 21 4.018 -10.755 -0.382 1.00 0.00 H new ATOM 0 HG1 THR A 21 5.068 -8.743 1.321 1.00 0.00 H new ATOM 0 HG21 THR A 21 2.773 -10.962 1.747 1.00 0.00 H new ATOM 0 HG22 THR A 21 3.907 -12.309 1.484 1.00 0.00 H new ATOM 0 HG23 THR A 21 4.320 -11.007 2.625 1.00 0.00 H new ATOM 340 N VAL A 22 5.071 -12.271 -1.303 1.00 0.00 N ATOM 341 CA VAL A 22 5.115 -13.352 -2.275 1.00 0.00 C ATOM 342 C VAL A 22 3.832 -13.424 -3.092 1.00 0.00 C ATOM 343 O VAL A 22 3.843 -13.232 -4.308 1.00 0.00 O ATOM 344 CB VAL A 22 5.362 -14.702 -1.577 1.00 0.00 C ATOM 345 CG1 VAL A 22 4.162 -15.630 -1.715 1.00 0.00 C ATOM 346 CG2 VAL A 22 6.612 -15.355 -2.129 1.00 0.00 C ATOM 0 H VAL A 22 4.165 -11.810 -1.222 1.00 0.00 H new ATOM 0 HA VAL A 22 5.942 -13.142 -2.954 1.00 0.00 H new ATOM 0 HB VAL A 22 5.506 -14.510 -0.514 1.00 0.00 H new ATOM 0 HG11 VAL A 22 4.372 -16.573 -1.211 1.00 0.00 H new ATOM 0 HG12 VAL A 22 3.287 -15.163 -1.263 1.00 0.00 H new ATOM 0 HG13 VAL A 22 3.967 -15.819 -2.771 1.00 0.00 H new ATOM 0 HG21 VAL A 22 6.776 -16.309 -1.628 1.00 0.00 H new ATOM 0 HG22 VAL A 22 6.492 -15.524 -3.199 1.00 0.00 H new ATOM 0 HG23 VAL A 22 7.469 -14.703 -1.958 1.00 0.00 H new ATOM 356 N ASN A 23 2.732 -13.714 -2.414 1.00 0.00 N ATOM 357 CA ASN A 23 1.439 -13.828 -3.071 1.00 0.00 C ATOM 358 C ASN A 23 0.401 -12.948 -2.384 1.00 0.00 C ATOM 359 O ASN A 23 -0.793 -13.250 -2.399 1.00 0.00 O ATOM 360 CB ASN A 23 0.984 -15.286 -3.069 1.00 0.00 C ATOM 361 CG ASN A 23 0.488 -15.741 -4.426 1.00 0.00 C ATOM 362 OD1 ASN A 23 -0.717 -15.853 -4.654 1.00 0.00 O ATOM 363 ND2 ASN A 23 1.419 -16.007 -5.335 1.00 0.00 N ATOM 0 H ASN A 23 2.709 -13.875 -1.407 1.00 0.00 H new ATOM 0 HA ASN A 23 1.542 -13.487 -4.101 1.00 0.00 H new ATOM 0 HB2 ASN A 23 1.813 -15.921 -2.757 1.00 0.00 H new ATOM 0 HB3 ASN A 23 0.190 -15.414 -2.334 1.00 0.00 H new ATOM 0 HD21 ASN A 23 1.147 -16.318 -6.267 1.00 0.00 H new ATOM 0 HD22 ASN A 23 2.406 -15.900 -5.101 1.00 0.00 H new ATOM 370 N CYS A 24 0.866 -11.858 -1.785 1.00 0.00 N ATOM 371 CA CYS A 24 -0.017 -10.928 -1.093 1.00 0.00 C ATOM 372 C CYS A 24 -0.347 -9.732 -1.979 1.00 0.00 C ATOM 373 O CYS A 24 0.166 -8.631 -1.771 1.00 0.00 O ATOM 374 CB CYS A 24 0.630 -10.453 0.209 1.00 0.00 C ATOM 375 SG CYS A 24 -0.553 -9.799 1.429 1.00 0.00 S ATOM 0 H CYS A 24 1.852 -11.596 -1.765 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.945 -11.450 -0.859 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.175 -11.284 0.656 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.362 -9.680 -0.022 1.00 0.00 H new ATOM 380 N ARG A 25 -1.204 -9.955 -2.970 1.00 0.00 N ATOM 381 CA ARG A 25 -1.602 -8.898 -3.890 1.00 0.00 C ATOM 382 C ARG A 25 -1.480 -7.530 -3.231 1.00 0.00 C ATOM 383 O ARG A 25 -2.011 -7.304 -2.144 1.00 0.00 O ATOM 384 CB ARG A 25 -3.037 -9.121 -4.369 1.00 0.00 C ATOM 385 CG ARG A 25 -3.622 -10.456 -3.938 1.00 0.00 C ATOM 386 CD ARG A 25 -5.061 -10.609 -4.404 1.00 0.00 C ATOM 387 NE ARG A 25 -5.245 -11.803 -5.225 1.00 0.00 N ATOM 388 CZ ARG A 25 -5.660 -11.772 -6.487 1.00 0.00 C ATOM 389 NH1 ARG A 25 -5.931 -10.611 -7.069 1.00 0.00 N ATOM 390 NH2 ARG A 25 -5.805 -12.899 -7.169 1.00 0.00 N ATOM 0 H ARG A 25 -1.636 -10.860 -3.156 1.00 0.00 H new ATOM 0 HA ARG A 25 -0.932 -8.928 -4.749 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -3.667 -8.318 -3.988 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -3.062 -9.057 -5.457 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -3.018 -11.267 -4.345 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -3.579 -10.540 -2.852 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -5.720 -10.660 -3.537 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -5.353 -9.728 -4.975 1.00 0.00 H new ATOM 0 HE ARG A 25 -5.044 -12.711 -4.806 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -5.821 -9.741 -6.548 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -6.249 -10.588 -8.038 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -5.598 -13.794 -6.725 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -6.124 -12.872 -8.138 1.00 0.00 H new ATOM 404 N GLU A 26 -0.777 -6.619 -3.896 1.00 0.00 N ATOM 405 CA GLU A 26 -0.584 -5.274 -3.373 1.00 0.00 C ATOM 406 C GLU A 26 -1.551 -4.291 -4.027 1.00 0.00 C ATOM 407 O GLU A 26 -2.010 -4.509 -5.148 1.00 0.00 O ATOM 408 CB GLU A 26 0.858 -4.818 -3.600 1.00 0.00 C ATOM 409 CG GLU A 26 0.971 -3.424 -4.194 1.00 0.00 C ATOM 410 CD GLU A 26 0.519 -3.369 -5.640 1.00 0.00 C ATOM 411 OE1 GLU A 26 0.253 -4.442 -6.220 1.00 0.00 O ATOM 412 OE2 GLU A 26 0.433 -2.252 -6.193 1.00 0.00 O ATOM 0 H GLU A 26 -0.332 -6.789 -4.798 1.00 0.00 H new ATOM 0 HA GLU A 26 -0.786 -5.295 -2.302 1.00 0.00 H new ATOM 0 HB2 GLU A 26 1.392 -4.843 -2.650 1.00 0.00 H new ATOM 0 HB3 GLU A 26 1.354 -5.527 -4.263 1.00 0.00 H new ATOM 0 HG2 GLU A 26 0.372 -2.731 -3.603 1.00 0.00 H new ATOM 0 HG3 GLU A 26 2.006 -3.087 -4.127 1.00 0.00 H new ATOM 419 N ILE A 27 -1.859 -3.211 -3.316 1.00 0.00 N ATOM 420 CA ILE A 27 -2.773 -2.198 -3.822 1.00 0.00 C ATOM 421 C ILE A 27 -2.012 -1.000 -4.384 1.00 0.00 C ATOM 422 O ILE A 27 -1.625 -0.094 -3.644 1.00 0.00 O ATOM 423 CB ILE A 27 -3.733 -1.715 -2.719 1.00 0.00 C ATOM 424 CG1 ILE A 27 -4.834 -2.748 -2.479 1.00 0.00 C ATOM 425 CG2 ILE A 27 -4.333 -0.371 -3.090 1.00 0.00 C ATOM 426 CD1 ILE A 27 -5.607 -2.523 -1.198 1.00 0.00 C ATOM 0 H ILE A 27 -1.487 -3.016 -2.386 1.00 0.00 H new ATOM 0 HA ILE A 27 -3.351 -2.660 -4.622 1.00 0.00 H new ATOM 0 HB ILE A 27 -3.167 -1.595 -1.795 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -5.527 -2.730 -3.320 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -4.389 -3.743 -2.455 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -5.009 -0.044 -2.300 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -3.536 0.362 -3.212 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -4.886 -0.465 -4.025 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -6.371 -3.293 -1.094 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -4.926 -2.571 -0.349 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -6.082 -1.542 -1.227 1.00 0.00 H new ATOM 438 N PHE A 28 -1.803 -1.005 -5.697 1.00 0.00 N ATOM 439 CA PHE A 28 -1.089 0.076 -6.370 1.00 0.00 C ATOM 440 C PHE A 28 -1.783 1.414 -6.153 1.00 0.00 C ATOM 441 O PHE A 28 -1.571 2.364 -6.906 1.00 0.00 O ATOM 442 CB PHE A 28 -0.999 -0.207 -7.869 1.00 0.00 C ATOM 443 CG PHE A 28 -1.475 -1.579 -8.250 1.00 0.00 C ATOM 444 CD1 PHE A 28 -2.828 -1.841 -8.395 1.00 0.00 C ATOM 445 CD2 PHE A 28 -0.570 -2.607 -8.461 1.00 0.00 C ATOM 446 CE1 PHE A 28 -3.270 -3.103 -8.745 1.00 0.00 C ATOM 447 CE2 PHE A 28 -1.006 -3.872 -8.812 1.00 0.00 C ATOM 448 CZ PHE A 28 -2.358 -4.119 -8.953 1.00 0.00 C ATOM 0 H PHE A 28 -2.119 -1.749 -6.319 1.00 0.00 H new ATOM 0 HA PHE A 28 -0.087 0.129 -5.943 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -1.589 0.536 -8.407 1.00 0.00 H new ATOM 0 HB3 PHE A 28 0.035 -0.087 -8.192 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -3.545 -1.050 -8.233 1.00 0.00 H new ATOM 0 HD2 PHE A 28 0.488 -2.418 -8.350 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -4.327 -3.294 -8.856 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -0.291 -4.665 -8.975 1.00 0.00 H new ATOM 0 HZ PHE A 28 -2.701 -5.106 -9.226 1.00 0.00 H new ATOM 458 N LEU A 29 -2.624 1.480 -5.131 1.00 0.00 N ATOM 459 CA LEU A 29 -3.359 2.696 -4.832 1.00 0.00 C ATOM 460 C LEU A 29 -3.153 3.127 -3.386 1.00 0.00 C ATOM 461 O LEU A 29 -3.042 4.315 -3.089 1.00 0.00 O ATOM 462 CB LEU A 29 -4.840 2.467 -5.106 1.00 0.00 C ATOM 463 CG LEU A 29 -5.215 2.431 -6.588 1.00 0.00 C ATOM 464 CD1 LEU A 29 -6.183 1.291 -6.866 1.00 0.00 C ATOM 465 CD2 LEU A 29 -5.814 3.762 -7.019 1.00 0.00 C ATOM 0 H LEU A 29 -2.813 0.705 -4.496 1.00 0.00 H new ATOM 0 HA LEU A 29 -2.984 3.495 -5.471 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -5.140 1.525 -4.646 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -5.412 3.256 -4.619 1.00 0.00 H new ATOM 0 HG LEU A 29 -4.309 2.259 -7.169 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -6.439 1.281 -7.926 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -5.716 0.344 -6.596 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -7.089 1.430 -6.276 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -6.075 3.718 -8.076 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -6.710 3.965 -6.432 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -5.087 4.558 -6.857 1.00 0.00 H new ATOM 477 N ALA A 30 -3.106 2.150 -2.493 1.00 0.00 N ATOM 478 CA ALA A 30 -2.915 2.420 -1.073 1.00 0.00 C ATOM 479 C ALA A 30 -1.460 2.213 -0.668 1.00 0.00 C ATOM 480 O ALA A 30 -0.837 1.218 -1.038 1.00 0.00 O ATOM 481 CB ALA A 30 -3.828 1.533 -0.240 1.00 0.00 C ATOM 0 H ALA A 30 -3.197 1.161 -2.725 1.00 0.00 H new ATOM 0 HA ALA A 30 -3.173 3.463 -0.888 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -3.675 1.745 0.818 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -4.867 1.731 -0.503 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -3.597 0.486 -0.437 1.00 0.00 H new ATOM 487 N ASP A 31 -0.924 3.164 0.091 1.00 0.00 N ATOM 488 CA ASP A 31 0.461 3.093 0.545 1.00 0.00 C ATOM 489 C ASP A 31 0.534 2.643 1.997 1.00 0.00 C ATOM 490 O ASP A 31 -0.488 2.515 2.671 1.00 0.00 O ATOM 491 CB ASP A 31 1.142 4.453 0.386 1.00 0.00 C ATOM 492 CG ASP A 31 1.072 4.972 -1.037 1.00 0.00 C ATOM 493 OD1 ASP A 31 -0.036 5.338 -1.482 1.00 0.00 O ATOM 494 OD2 ASP A 31 2.126 5.010 -1.706 1.00 0.00 O ATOM 0 H ASP A 31 -1.428 3.993 0.405 1.00 0.00 H new ATOM 0 HA ASP A 31 0.982 2.359 -0.071 1.00 0.00 H new ATOM 0 HB2 ASP A 31 0.671 5.173 1.056 1.00 0.00 H new ATOM 0 HB3 ASP A 31 2.186 4.371 0.689 1.00 0.00 H new ATOM 499 N CYS A 32 1.750 2.407 2.474 1.00 0.00 N ATOM 500 CA CYS A 32 1.955 1.977 3.843 1.00 0.00 C ATOM 501 C CYS A 32 2.359 3.157 4.708 1.00 0.00 C ATOM 502 O CYS A 32 2.103 4.311 4.365 1.00 0.00 O ATOM 503 CB CYS A 32 3.028 0.891 3.906 1.00 0.00 C ATOM 504 SG CYS A 32 2.363 -0.794 4.085 1.00 0.00 S ATOM 0 H CYS A 32 2.607 2.507 1.929 1.00 0.00 H new ATOM 0 HA CYS A 32 1.019 1.566 4.220 1.00 0.00 H new ATOM 0 HB2 CYS A 32 3.632 0.938 3.000 1.00 0.00 H new ATOM 0 HB3 CYS A 32 3.693 1.099 4.744 1.00 0.00 H new ATOM 509 N TYR A 33 2.986 2.862 5.832 1.00 0.00 N ATOM 510 CA TYR A 33 3.419 3.890 6.751 1.00 0.00 C ATOM 511 C TYR A 33 4.793 3.556 7.306 1.00 0.00 C ATOM 512 O TYR A 33 5.412 4.354 8.010 1.00 0.00 O ATOM 513 CB TYR A 33 2.412 4.004 7.878 1.00 0.00 C ATOM 514 CG TYR A 33 1.401 5.106 7.670 1.00 0.00 C ATOM 515 CD1 TYR A 33 1.758 6.439 7.819 1.00 0.00 C ATOM 516 CD2 TYR A 33 0.090 4.811 7.319 1.00 0.00 C ATOM 517 CE1 TYR A 33 0.835 7.449 7.625 1.00 0.00 C ATOM 518 CE2 TYR A 33 -0.838 5.816 7.122 1.00 0.00 C ATOM 519 CZ TYR A 33 -0.461 7.133 7.277 1.00 0.00 C ATOM 520 OH TYR A 33 -1.382 8.136 7.082 1.00 0.00 O ATOM 0 H TYR A 33 3.206 1.911 6.129 1.00 0.00 H new ATOM 0 HA TYR A 33 3.485 4.842 6.225 1.00 0.00 H new ATOM 0 HB2 TYR A 33 1.887 3.055 7.983 1.00 0.00 H new ATOM 0 HB3 TYR A 33 2.943 4.180 8.813 1.00 0.00 H new ATOM 0 HD1 TYR A 33 2.773 6.691 8.091 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -0.209 3.780 7.198 1.00 0.00 H new ATOM 0 HE1 TYR A 33 1.128 8.482 7.746 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -1.853 5.571 6.848 1.00 0.00 H new ATOM 0 HH TYR A 33 -1.941 7.920 6.307 1.00 0.00 H new ATOM 530 N ASN A 34 5.251 2.359 6.979 1.00 0.00 N ATOM 531 CA ASN A 34 6.541 1.873 7.428 1.00 0.00 C ATOM 532 C ASN A 34 7.637 2.256 6.442 1.00 0.00 C ATOM 533 O ASN A 34 8.822 2.255 6.776 1.00 0.00 O ATOM 534 CB ASN A 34 6.485 0.357 7.574 1.00 0.00 C ATOM 535 CG ASN A 34 5.988 -0.079 8.935 1.00 0.00 C ATOM 536 OD1 ASN A 34 6.697 0.033 9.934 1.00 0.00 O ATOM 537 ND2 ASN A 34 4.763 -0.582 8.976 1.00 0.00 N ATOM 0 H ASN A 34 4.738 1.699 6.395 1.00 0.00 H new ATOM 0 HA ASN A 34 6.772 2.329 8.391 1.00 0.00 H new ATOM 0 HB2 ASN A 34 5.832 -0.054 6.804 1.00 0.00 H new ATOM 0 HB3 ASN A 34 7.479 -0.058 7.404 1.00 0.00 H new ATOM 0 HD21 ASN A 34 4.370 -0.896 9.863 1.00 0.00 H new ATOM 0 HD22 ASN A 34 4.213 -0.655 8.120 1.00 0.00 H new ATOM 544 N ASP A 35 7.227 2.576 5.222 1.00 0.00 N ATOM 545 CA ASP A 35 8.165 2.957 4.172 1.00 0.00 C ATOM 546 C ASP A 35 8.658 1.724 3.423 1.00 0.00 C ATOM 547 O ASP A 35 9.121 1.819 2.286 1.00 0.00 O ATOM 548 CB ASP A 35 9.351 3.718 4.768 1.00 0.00 C ATOM 549 CG ASP A 35 9.372 5.175 4.348 1.00 0.00 C ATOM 550 OD1 ASP A 35 8.415 5.903 4.685 1.00 0.00 O ATOM 551 OD2 ASP A 35 10.345 5.587 3.683 1.00 0.00 O ATOM 0 H ASP A 35 6.249 2.580 4.934 1.00 0.00 H new ATOM 0 HA ASP A 35 7.647 3.609 3.469 1.00 0.00 H new ATOM 0 HB2 ASP A 35 9.309 3.657 5.855 1.00 0.00 H new ATOM 0 HB3 ASP A 35 10.280 3.239 4.457 1.00 0.00 H new ATOM 556 N GLY A 36 8.549 0.568 4.069 1.00 0.00 N ATOM 557 CA GLY A 36 8.981 -0.670 3.453 1.00 0.00 C ATOM 558 C GLY A 36 7.840 -1.653 3.278 1.00 0.00 C ATOM 559 O GLY A 36 8.025 -2.738 2.727 1.00 0.00 O ATOM 0 H GLY A 36 8.168 0.468 5.010 1.00 0.00 H new ATOM 0 HA2 GLY A 36 9.424 -0.454 2.481 1.00 0.00 H new ATOM 0 HA3 GLY A 36 9.760 -1.125 4.065 1.00 0.00 H new ATOM 563 N GLN A 37 6.655 -1.270 3.748 1.00 0.00 N ATOM 564 CA GLN A 37 5.481 -2.122 3.640 1.00 0.00 C ATOM 565 C GLN A 37 4.530 -1.597 2.571 1.00 0.00 C ATOM 566 O GLN A 37 4.451 -0.391 2.335 1.00 0.00 O ATOM 567 CB GLN A 37 4.759 -2.208 4.986 1.00 0.00 C ATOM 568 CG GLN A 37 5.650 -2.681 6.123 1.00 0.00 C ATOM 569 CD GLN A 37 4.952 -3.669 7.038 1.00 0.00 C ATOM 570 OE1 GLN A 37 5.402 -4.802 7.206 1.00 0.00 O ATOM 571 NE2 GLN A 37 3.846 -3.242 7.635 1.00 0.00 N ATOM 0 H GLN A 37 6.486 -0.375 4.207 1.00 0.00 H new ATOM 0 HA GLN A 37 5.811 -3.120 3.351 1.00 0.00 H new ATOM 0 HB2 GLN A 37 4.355 -1.227 5.236 1.00 0.00 H new ATOM 0 HB3 GLN A 37 3.912 -2.887 4.892 1.00 0.00 H new ATOM 0 HG2 GLN A 37 6.546 -3.145 5.709 1.00 0.00 H new ATOM 0 HG3 GLN A 37 5.977 -1.820 6.706 1.00 0.00 H new ATOM 0 HE21 GLN A 37 3.509 -2.294 7.467 1.00 0.00 H new ATOM 0 HE22 GLN A 37 3.333 -3.862 8.262 1.00 0.00 H new ATOM 580 N LYS A 38 3.812 -2.508 1.928 1.00 0.00 N ATOM 581 CA LYS A 38 2.868 -2.137 0.882 1.00 0.00 C ATOM 582 C LYS A 38 1.450 -2.554 1.254 1.00 0.00 C ATOM 583 O LYS A 38 1.224 -3.159 2.302 1.00 0.00 O ATOM 584 CB LYS A 38 3.268 -2.785 -0.445 1.00 0.00 C ATOM 585 CG LYS A 38 4.034 -4.087 -0.278 1.00 0.00 C ATOM 586 CD LYS A 38 3.136 -5.199 0.238 1.00 0.00 C ATOM 587 CE LYS A 38 2.598 -6.053 -0.898 1.00 0.00 C ATOM 588 NZ LYS A 38 2.067 -7.357 -0.411 1.00 0.00 N ATOM 0 H LYS A 38 3.865 -3.510 2.112 1.00 0.00 H new ATOM 0 HA LYS A 38 2.892 -1.053 0.774 1.00 0.00 H new ATOM 0 HB2 LYS A 38 2.370 -2.974 -1.033 1.00 0.00 H new ATOM 0 HB3 LYS A 38 3.879 -2.084 -1.013 1.00 0.00 H new ATOM 0 HG2 LYS A 38 4.466 -4.381 -1.234 1.00 0.00 H new ATOM 0 HG3 LYS A 38 4.863 -3.937 0.414 1.00 0.00 H new ATOM 0 HD2 LYS A 38 3.694 -5.826 0.933 1.00 0.00 H new ATOM 0 HD3 LYS A 38 2.305 -4.768 0.795 1.00 0.00 H new ATOM 0 HE2 LYS A 38 1.808 -5.510 -1.417 1.00 0.00 H new ATOM 0 HE3 LYS A 38 3.391 -6.233 -1.624 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 1.649 -7.880 -1.206 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 2.842 -7.915 0.001 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 1.339 -7.187 0.312 1.00 0.00 H new ATOM 602 N CYS A 39 0.499 -2.231 0.385 1.00 0.00 N ATOM 603 CA CYS A 39 -0.897 -2.577 0.619 1.00 0.00 C ATOM 604 C CYS A 39 -1.211 -3.950 0.038 1.00 0.00 C ATOM 605 O CYS A 39 -0.626 -4.358 -0.964 1.00 0.00 O ATOM 606 CB CYS A 39 -1.817 -1.524 -0.002 1.00 0.00 C ATOM 607 SG CYS A 39 -3.409 -1.327 0.862 1.00 0.00 S ATOM 0 H CYS A 39 0.670 -1.730 -0.487 1.00 0.00 H new ATOM 0 HA CYS A 39 -1.068 -2.605 1.695 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -1.300 -0.565 -0.011 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -2.010 -1.792 -1.041 1.00 0.00 H new ATOM 612 N CYS A 40 -2.133 -4.660 0.675 1.00 0.00 N ATOM 613 CA CYS A 40 -2.522 -5.990 0.225 1.00 0.00 C ATOM 614 C CYS A 40 -4.026 -6.185 0.361 1.00 0.00 C ATOM 615 O CYS A 40 -4.640 -5.695 1.307 1.00 0.00 O ATOM 616 CB CYS A 40 -1.785 -7.058 1.033 1.00 0.00 C ATOM 617 SG CYS A 40 -1.856 -8.725 0.302 1.00 0.00 S ATOM 0 H CYS A 40 -2.626 -4.336 1.507 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.251 -6.088 -0.826 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -0.741 -6.763 1.138 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -2.208 -7.095 2.037 1.00 0.00 H new ATOM 622 N ARG A 41 -4.613 -6.904 -0.590 1.00 0.00 N ATOM 623 CA ARG A 41 -6.047 -7.164 -0.570 1.00 0.00 C ATOM 624 C ARG A 41 -6.433 -7.953 0.677 1.00 0.00 C ATOM 625 O ARG A 41 -6.782 -9.131 0.594 1.00 0.00 O ATOM 626 CB ARG A 41 -6.466 -7.930 -1.826 1.00 0.00 C ATOM 627 CG ARG A 41 -6.623 -7.046 -3.053 1.00 0.00 C ATOM 628 CD ARG A 41 -6.138 -7.748 -4.311 1.00 0.00 C ATOM 629 NE ARG A 41 -5.389 -6.848 -5.185 1.00 0.00 N ATOM 630 CZ ARG A 41 -5.529 -6.822 -6.507 1.00 0.00 C ATOM 631 NH1 ARG A 41 -6.385 -7.640 -7.102 1.00 0.00 N ATOM 632 NH2 ARG A 41 -4.812 -5.976 -7.234 1.00 0.00 N ATOM 0 H ARG A 41 -4.119 -7.316 -1.382 1.00 0.00 H new ATOM 0 HA ARG A 41 -6.568 -6.207 -0.550 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -5.724 -8.701 -2.036 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -7.410 -8.440 -1.633 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -7.670 -6.768 -3.171 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -6.062 -6.122 -2.911 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -5.507 -8.593 -4.035 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -6.993 -8.152 -4.853 1.00 0.00 H new ATOM 0 HE ARG A 41 -4.723 -6.205 -4.758 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -6.938 -8.292 -6.546 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -6.490 -7.618 -8.116 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -4.153 -5.345 -6.779 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -4.920 -5.957 -8.248 1.00 0.00 H new ATOM 646 N LYS A 42 -6.362 -7.295 1.833 1.00 0.00 N ATOM 647 CA LYS A 42 -6.698 -7.928 3.104 1.00 0.00 C ATOM 648 C LYS A 42 -7.058 -9.398 2.908 1.00 0.00 C ATOM 649 O LYS A 42 -8.209 -9.771 3.217 1.00 0.00 O ATOM 650 CB LYS A 42 -7.861 -7.193 3.771 1.00 0.00 C ATOM 651 CG LYS A 42 -7.479 -6.509 5.074 1.00 0.00 C ATOM 652 CD LYS A 42 -6.964 -5.099 4.831 1.00 0.00 C ATOM 653 CE LYS A 42 -7.421 -4.145 5.923 1.00 0.00 C ATOM 654 NZ LYS A 42 -8.401 -4.784 6.844 1.00 0.00 N ATOM 655 OXT LYS A 42 -6.184 -10.163 2.447 1.00 0.00 O ATOM 0 H LYS A 42 -6.073 -6.320 1.914 1.00 0.00 H new ATOM 0 HA LYS A 42 -5.821 -7.872 3.749 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -8.253 -6.447 3.080 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -8.666 -7.902 3.965 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -8.345 -6.473 5.735 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -6.714 -7.095 5.583 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -5.875 -5.110 4.788 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -7.317 -4.743 3.863 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -6.556 -3.804 6.493 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -7.872 -3.262 5.469 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -8.714 -4.091 7.554 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -9.222 -5.117 6.300 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -7.952 -5.591 7.323 1.00 0.00 H new