USER MOD reduce.3.24.130724 H: found=0, std=0, add=255, rem=0, adj=8 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 34 ASN :FLIP amide:sc= -2.19! C(o=-9.7!,f=-6.4!) USER MOD Set 1.2: A 37 GLN :FLIP amide:sc= -4.23! C(o=-8.9!,f=-6.4!) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= -2.08! C(o=-2.1!,f=-1.9!) USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 19 LYS NZ :NH3+ -129:sc= -1.69 (180deg=-6.03!) USER MOD Single : A 21 THR OG1 : rot -26:sc= -0.257 USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ -130:sc= -3.2! (180deg=-10.6!) USER MOD Single : A 42 LYS NZ :NH3+ 150:sc= -0.583 (180deg=-2.18!) USER MOD ----------------------------------------------------------------- ATOM 136 N ASP A 8 -2.979 6.026 2.105 1.00 0.00 N ATOM 137 CA ASP A 8 -2.331 4.840 2.641 1.00 0.00 C ATOM 138 C ASP A 8 -3.090 3.583 2.244 1.00 0.00 C ATOM 139 O ASP A 8 -3.855 3.582 1.281 1.00 0.00 O ATOM 140 CB ASP A 8 -2.250 4.928 4.163 1.00 0.00 C ATOM 141 CG ASP A 8 -0.823 4.979 4.668 1.00 0.00 C ATOM 142 OD1 ASP A 8 0.041 5.521 3.948 1.00 0.00 O ATOM 143 OD2 ASP A 8 -0.569 4.478 5.783 1.00 0.00 O ATOM 0 HA ASP A 8 -1.324 4.787 2.226 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -2.783 5.817 4.501 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -2.756 4.067 4.601 1.00 0.00 H new ATOM 148 N CYS A 9 -2.877 2.516 3.005 1.00 0.00 N ATOM 149 CA CYS A 9 -3.542 1.247 2.750 1.00 0.00 C ATOM 150 C CYS A 9 -4.706 1.047 3.708 1.00 0.00 C ATOM 151 O CYS A 9 -5.781 0.607 3.313 1.00 0.00 O ATOM 152 CB CYS A 9 -2.553 0.092 2.896 1.00 0.00 C ATOM 153 SG CYS A 9 -3.271 -1.543 2.540 1.00 0.00 S ATOM 0 H CYS A 9 -2.246 2.506 3.806 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.926 1.265 1.730 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.710 0.261 2.226 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.158 0.091 3.912 1.00 0.00 H new ATOM 158 N GLU A 10 -4.478 1.370 4.973 1.00 0.00 N ATOM 159 CA GLU A 10 -5.509 1.219 5.994 1.00 0.00 C ATOM 160 C GLU A 10 -6.679 2.167 5.746 1.00 0.00 C ATOM 161 O GLU A 10 -7.821 1.860 6.085 1.00 0.00 O ATOM 162 CB GLU A 10 -4.918 1.475 7.383 1.00 0.00 C ATOM 163 CG GLU A 10 -5.219 0.371 8.385 1.00 0.00 C ATOM 164 CD GLU A 10 -5.988 0.874 9.591 1.00 0.00 C ATOM 165 OE1 GLU A 10 -6.994 1.586 9.398 1.00 0.00 O ATOM 166 OE2 GLU A 10 -5.582 0.554 10.729 1.00 0.00 O ATOM 0 H GLU A 10 -3.591 1.737 5.318 1.00 0.00 H new ATOM 0 HA GLU A 10 -5.883 0.196 5.943 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -3.838 1.589 7.294 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -5.307 2.418 7.766 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -5.794 -0.414 7.894 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -4.283 -0.079 8.717 1.00 0.00 H new ATOM 173 N SER A 11 -6.389 3.317 5.148 1.00 0.00 N ATOM 174 CA SER A 11 -7.420 4.306 4.856 1.00 0.00 C ATOM 175 C SER A 11 -8.277 3.854 3.684 1.00 0.00 C ATOM 176 O SER A 11 -9.309 4.453 3.384 1.00 0.00 O ATOM 177 CB SER A 11 -6.784 5.662 4.546 1.00 0.00 C ATOM 178 OG SER A 11 -5.834 6.019 5.534 1.00 0.00 O ATOM 0 H SER A 11 -5.450 3.587 4.856 1.00 0.00 H new ATOM 0 HA SER A 11 -8.056 4.407 5.735 1.00 0.00 H new ATOM 0 HB2 SER A 11 -6.301 5.626 3.569 1.00 0.00 H new ATOM 0 HB3 SER A 11 -7.559 6.426 4.490 1.00 0.00 H new ATOM 0 HG SER A 11 -5.441 6.889 5.311 1.00 0.00 H new ATOM 184 N ILE A 12 -7.837 2.791 3.026 1.00 0.00 N ATOM 185 CA ILE A 12 -8.551 2.249 1.886 1.00 0.00 C ATOM 186 C ILE A 12 -9.185 0.905 2.226 1.00 0.00 C ATOM 187 O ILE A 12 -9.822 0.275 1.383 1.00 0.00 O ATOM 188 CB ILE A 12 -7.612 2.077 0.683 1.00 0.00 C ATOM 189 CG1 ILE A 12 -6.208 1.692 1.149 1.00 0.00 C ATOM 190 CG2 ILE A 12 -7.564 3.360 -0.130 1.00 0.00 C ATOM 191 CD1 ILE A 12 -5.830 0.265 0.818 1.00 0.00 C ATOM 0 H ILE A 12 -6.984 2.287 3.266 1.00 0.00 H new ATOM 0 HA ILE A 12 -9.338 2.958 1.628 1.00 0.00 H new ATOM 0 HB ILE A 12 -7.997 1.275 0.053 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -5.485 2.366 0.691 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -6.140 1.836 2.227 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -6.895 3.227 -0.980 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -8.565 3.601 -0.489 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -7.198 4.174 0.496 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -4.821 0.063 1.178 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -6.531 -0.418 1.299 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -5.865 0.120 -0.262 1.00 0.00 H new ATOM 203 N ASN A 13 -9.002 0.475 3.469 1.00 0.00 N ATOM 204 CA ASN A 13 -9.554 -0.795 3.930 1.00 0.00 C ATOM 205 C ASN A 13 -8.679 -1.960 3.480 1.00 0.00 C ATOM 206 O ASN A 13 -9.180 -3.033 3.142 1.00 0.00 O ATOM 207 CB ASN A 13 -10.979 -0.976 3.403 1.00 0.00 C ATOM 208 CG ASN A 13 -11.466 -2.406 3.535 1.00 0.00 C ATOM 209 OD1 ASN A 13 -12.006 -2.979 2.588 1.00 0.00 O ATOM 210 ND2 ASN A 13 -11.279 -2.989 4.713 1.00 0.00 N ATOM 0 H ASN A 13 -8.475 0.987 4.177 1.00 0.00 H new ATOM 0 HA ASN A 13 -9.578 -0.781 5.020 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -11.652 -0.314 3.948 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -11.017 -0.677 2.355 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -11.587 -3.950 4.861 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -10.827 -2.476 5.470 1.00 0.00 H new ATOM 217 N GLY A 14 -7.370 -1.739 3.478 1.00 0.00 N ATOM 218 CA GLY A 14 -6.439 -2.774 3.068 1.00 0.00 C ATOM 219 C GLY A 14 -5.443 -3.120 4.158 1.00 0.00 C ATOM 220 O GLY A 14 -5.533 -2.610 5.275 1.00 0.00 O ATOM 0 H GLY A 14 -6.935 -0.859 3.754 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -6.995 -3.669 2.790 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.901 -2.444 2.179 1.00 0.00 H new ATOM 224 N VAL A 15 -4.490 -3.988 3.834 1.00 0.00 N ATOM 225 CA VAL A 15 -3.475 -4.399 4.794 1.00 0.00 C ATOM 226 C VAL A 15 -2.104 -3.865 4.401 1.00 0.00 C ATOM 227 O VAL A 15 -1.901 -3.420 3.272 1.00 0.00 O ATOM 228 CB VAL A 15 -3.409 -5.932 4.921 1.00 0.00 C ATOM 229 CG1 VAL A 15 -3.089 -6.568 3.578 1.00 0.00 C ATOM 230 CG2 VAL A 15 -2.385 -6.341 5.969 1.00 0.00 C ATOM 0 H VAL A 15 -4.400 -4.420 2.914 1.00 0.00 H new ATOM 0 HA VAL A 15 -3.760 -3.980 5.759 1.00 0.00 H new ATOM 0 HB VAL A 15 -4.387 -6.291 5.243 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -3.047 -7.651 3.689 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -3.865 -6.307 2.858 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -2.126 -6.202 3.222 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -2.354 -7.428 6.043 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -1.402 -5.969 5.682 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -2.664 -5.919 6.935 1.00 0.00 H new ATOM 240 N CYS A 16 -1.166 -3.903 5.340 1.00 0.00 N ATOM 241 CA CYS A 16 0.180 -3.416 5.080 1.00 0.00 C ATOM 242 C CYS A 16 1.225 -4.474 5.419 1.00 0.00 C ATOM 243 O CYS A 16 1.501 -4.736 6.590 1.00 0.00 O ATOM 244 CB CYS A 16 0.449 -2.139 5.880 1.00 0.00 C ATOM 245 SG CYS A 16 0.442 -0.621 4.875 1.00 0.00 S ATOM 0 H CYS A 16 -1.313 -4.264 6.283 1.00 0.00 H new ATOM 0 HA CYS A 16 0.254 -3.192 4.016 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.304 -2.048 6.663 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.415 -2.230 6.376 1.00 0.00 H new ATOM 250 N ARG A 17 1.803 -5.077 4.386 1.00 0.00 N ATOM 251 CA ARG A 17 2.820 -6.105 4.570 1.00 0.00 C ATOM 252 C ARG A 17 4.147 -5.669 3.958 1.00 0.00 C ATOM 253 O ARG A 17 4.413 -4.476 3.814 1.00 0.00 O ATOM 254 CB ARG A 17 2.365 -7.425 3.945 1.00 0.00 C ATOM 255 CG ARG A 17 2.304 -8.577 4.934 1.00 0.00 C ATOM 256 CD ARG A 17 1.039 -9.402 4.754 1.00 0.00 C ATOM 257 NE ARG A 17 0.151 -9.300 5.906 1.00 0.00 N ATOM 258 CZ ARG A 17 -0.426 -10.346 6.487 1.00 0.00 C ATOM 259 NH1 ARG A 17 -0.207 -11.568 6.023 1.00 0.00 N ATOM 260 NH2 ARG A 17 -1.223 -10.172 7.533 1.00 0.00 N ATOM 0 H ARG A 17 1.584 -4.871 3.411 1.00 0.00 H new ATOM 0 HA ARG A 17 2.963 -6.252 5.641 1.00 0.00 H new ATOM 0 HB2 ARG A 17 1.380 -7.286 3.500 1.00 0.00 H new ATOM 0 HB3 ARG A 17 3.046 -7.688 3.135 1.00 0.00 H new ATOM 0 HG2 ARG A 17 3.177 -9.216 4.804 1.00 0.00 H new ATOM 0 HG3 ARG A 17 2.343 -8.187 5.951 1.00 0.00 H new ATOM 0 HD2 ARG A 17 0.513 -9.068 3.860 1.00 0.00 H new ATOM 0 HD3 ARG A 17 1.307 -10.446 4.594 1.00 0.00 H new ATOM 0 HE ARG A 17 -0.038 -8.373 6.287 1.00 0.00 H new ATOM 0 HH11 ARG A 17 0.405 -11.706 5.219 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -0.651 -12.370 6.470 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -1.394 -9.233 7.893 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -1.665 -10.977 7.977 1.00 0.00 H new ATOM 274 N HIS A 18 4.978 -6.643 3.598 1.00 0.00 N ATOM 275 CA HIS A 18 6.274 -6.359 3.000 1.00 0.00 C ATOM 276 C HIS A 18 6.168 -6.283 1.482 1.00 0.00 C ATOM 277 O HIS A 18 5.377 -6.997 0.866 1.00 0.00 O ATOM 278 CB HIS A 18 7.286 -7.434 3.398 1.00 0.00 C ATOM 279 CG HIS A 18 8.475 -6.895 4.132 1.00 0.00 C ATOM 280 ND1 HIS A 18 9.750 -6.894 3.604 1.00 0.00 N ATOM 281 CD2 HIS A 18 8.579 -6.336 5.360 1.00 0.00 C ATOM 282 CE1 HIS A 18 10.585 -6.358 4.476 1.00 0.00 C ATOM 283 NE2 HIS A 18 9.899 -6.010 5.550 1.00 0.00 N ATOM 0 H HIS A 18 4.775 -7.636 3.711 1.00 0.00 H new ATOM 0 HA HIS A 18 6.614 -5.392 3.371 1.00 0.00 H new ATOM 0 HB2 HIS A 18 6.789 -8.176 4.023 1.00 0.00 H new ATOM 0 HB3 HIS A 18 7.627 -7.951 2.501 1.00 0.00 H new ATOM 0 HD2 HIS A 18 7.773 -6.176 6.061 1.00 0.00 H new ATOM 0 HE1 HIS A 18 11.648 -6.227 4.335 1.00 0.00 H new ATOM 0 HE2 HIS A 18 10.287 -5.571 6.385 1.00 0.00 H new ATOM 292 N LYS A 19 6.975 -5.416 0.886 1.00 0.00 N ATOM 293 CA LYS A 19 6.980 -5.246 -0.562 1.00 0.00 C ATOM 294 C LYS A 19 7.628 -6.445 -1.244 1.00 0.00 C ATOM 295 O LYS A 19 7.993 -6.383 -2.419 1.00 0.00 O ATOM 296 CB LYS A 19 7.721 -3.962 -0.944 1.00 0.00 C ATOM 297 CG LYS A 19 8.160 -3.134 0.252 1.00 0.00 C ATOM 298 CD LYS A 19 7.323 -1.873 0.393 1.00 0.00 C ATOM 299 CE LYS A 19 8.010 -0.673 -0.238 1.00 0.00 C ATOM 300 NZ LYS A 19 7.922 0.535 0.628 1.00 0.00 N ATOM 0 H LYS A 19 7.636 -4.818 1.383 1.00 0.00 H new ATOM 0 HA LYS A 19 5.946 -5.172 -0.900 1.00 0.00 H new ATOM 0 HB2 LYS A 19 8.598 -4.221 -1.537 1.00 0.00 H new ATOM 0 HB3 LYS A 19 7.075 -3.355 -1.578 1.00 0.00 H new ATOM 0 HG2 LYS A 19 8.076 -3.731 1.160 1.00 0.00 H new ATOM 0 HG3 LYS A 19 9.211 -2.865 0.144 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.352 -2.026 -0.077 1.00 0.00 H new ATOM 0 HD3 LYS A 19 7.138 -1.674 1.449 1.00 0.00 H new ATOM 0 HE2 LYS A 19 9.057 -0.911 -0.424 1.00 0.00 H new ATOM 0 HE3 LYS A 19 7.554 -0.461 -1.205 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 7.563 1.336 0.071 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 7.276 0.347 1.421 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 8.866 0.766 0.998 1.00 0.00 H new ATOM 314 N ASP A 20 7.767 -7.535 -0.498 1.00 0.00 N ATOM 315 CA ASP A 20 8.368 -8.754 -1.024 1.00 0.00 C ATOM 316 C ASP A 20 7.653 -9.984 -0.478 1.00 0.00 C ATOM 317 O ASP A 20 8.190 -11.091 -0.505 1.00 0.00 O ATOM 318 CB ASP A 20 9.854 -8.811 -0.665 1.00 0.00 C ATOM 319 CG ASP A 20 10.690 -9.434 -1.767 1.00 0.00 C ATOM 320 OD1 ASP A 20 10.876 -8.778 -2.813 1.00 0.00 O ATOM 321 OD2 ASP A 20 11.158 -10.576 -1.583 1.00 0.00 O ATOM 0 H ASP A 20 7.470 -7.599 0.476 1.00 0.00 H new ATOM 0 HA ASP A 20 8.266 -8.745 -2.109 1.00 0.00 H new ATOM 0 HB2 ASP A 20 10.216 -7.803 -0.464 1.00 0.00 H new ATOM 0 HB3 ASP A 20 9.982 -9.385 0.253 1.00 0.00 H new ATOM 326 N THR A 21 6.436 -9.781 0.019 1.00 0.00 N ATOM 327 CA THR A 21 5.644 -10.871 0.571 1.00 0.00 C ATOM 328 C THR A 21 5.765 -12.113 -0.298 1.00 0.00 C ATOM 329 O THR A 21 6.796 -12.787 -0.296 1.00 0.00 O ATOM 330 CB THR A 21 4.177 -10.455 0.687 1.00 0.00 C ATOM 331 OG1 THR A 21 4.066 -9.058 0.889 1.00 0.00 O ATOM 332 CG2 THR A 21 3.449 -11.142 1.823 1.00 0.00 C ATOM 0 H THR A 21 5.978 -8.870 0.050 1.00 0.00 H new ATOM 0 HA THR A 21 6.026 -11.103 1.565 1.00 0.00 H new ATOM 0 HB THR A 21 3.716 -10.755 -0.254 1.00 0.00 H new ATOM 0 HG1 THR A 21 4.883 -8.723 1.315 1.00 0.00 H new ATOM 0 HG21 THR A 21 2.414 -10.803 1.850 1.00 0.00 H new ATOM 0 HG22 THR A 21 3.473 -12.221 1.671 1.00 0.00 H new ATOM 0 HG23 THR A 21 3.935 -10.898 2.767 1.00 0.00 H new ATOM 340 N VAL A 22 4.707 -12.416 -1.041 1.00 0.00 N ATOM 341 CA VAL A 22 4.702 -13.580 -1.909 1.00 0.00 C ATOM 342 C VAL A 22 3.411 -13.674 -2.711 1.00 0.00 C ATOM 343 O VAL A 22 3.422 -13.594 -3.940 1.00 0.00 O ATOM 344 CB VAL A 22 4.893 -14.869 -1.085 1.00 0.00 C ATOM 345 CG1 VAL A 22 3.676 -15.779 -1.183 1.00 0.00 C ATOM 346 CG2 VAL A 22 6.145 -15.596 -1.534 1.00 0.00 C ATOM 0 H VAL A 22 3.845 -11.871 -1.058 1.00 0.00 H new ATOM 0 HA VAL A 22 5.532 -13.469 -2.607 1.00 0.00 H new ATOM 0 HB VAL A 22 5.007 -14.587 -0.038 1.00 0.00 H new ATOM 0 HG11 VAL A 22 3.845 -16.678 -0.590 1.00 0.00 H new ATOM 0 HG12 VAL A 22 2.798 -15.255 -0.805 1.00 0.00 H new ATOM 0 HG13 VAL A 22 3.512 -16.057 -2.224 1.00 0.00 H new ATOM 0 HG21 VAL A 22 6.269 -16.505 -0.945 1.00 0.00 H new ATOM 0 HG22 VAL A 22 6.056 -15.857 -2.589 1.00 0.00 H new ATOM 0 HG23 VAL A 22 7.011 -14.950 -1.392 1.00 0.00 H new ATOM 356 N ASN A 23 2.306 -13.860 -2.008 1.00 0.00 N ATOM 357 CA ASN A 23 1.007 -13.984 -2.646 1.00 0.00 C ATOM 358 C ASN A 23 -0.013 -13.051 -2.000 1.00 0.00 C ATOM 359 O ASN A 23 -1.191 -13.390 -1.880 1.00 0.00 O ATOM 360 CB ASN A 23 0.530 -15.432 -2.557 1.00 0.00 C ATOM 361 CG ASN A 23 0.038 -15.964 -3.888 1.00 0.00 C ATOM 362 OD1 ASN A 23 -1.158 -15.935 -4.179 1.00 0.00 O ATOM 363 ND2 ASN A 23 0.964 -16.453 -4.704 1.00 0.00 N ATOM 0 H ASN A 23 2.284 -13.929 -0.991 1.00 0.00 H new ATOM 0 HA ASN A 23 1.105 -13.698 -3.693 1.00 0.00 H new ATOM 0 HB2 ASN A 23 1.347 -16.059 -2.198 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -0.272 -15.502 -1.822 1.00 0.00 H new ATOM 0 HD21 ASN A 23 0.696 -16.825 -5.615 1.00 0.00 H new ATOM 0 HD22 ASN A 23 1.944 -16.456 -4.420 1.00 0.00 H new ATOM 370 N CYS A 24 0.447 -11.874 -1.588 1.00 0.00 N ATOM 371 CA CYS A 24 -0.424 -10.890 -0.956 1.00 0.00 C ATOM 372 C CYS A 24 -0.635 -9.687 -1.870 1.00 0.00 C ATOM 373 O CYS A 24 -0.070 -8.616 -1.647 1.00 0.00 O ATOM 374 CB CYS A 24 0.168 -10.434 0.378 1.00 0.00 C ATOM 375 SG CYS A 24 -1.067 -9.815 1.566 1.00 0.00 S ATOM 0 H CYS A 24 1.419 -11.578 -1.681 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.390 -11.360 -0.773 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.705 -11.268 0.830 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.900 -9.649 0.189 1.00 0.00 H new ATOM 380 N ARG A 25 -1.454 -9.872 -2.900 1.00 0.00 N ATOM 381 CA ARG A 25 -1.744 -8.805 -3.851 1.00 0.00 C ATOM 382 C ARG A 25 -1.519 -7.436 -3.221 1.00 0.00 C ATOM 383 O ARG A 25 -1.996 -7.160 -2.120 1.00 0.00 O ATOM 384 CB ARG A 25 -3.186 -8.918 -4.351 1.00 0.00 C ATOM 385 CG ARG A 25 -3.296 -9.447 -5.771 1.00 0.00 C ATOM 386 CD ARG A 25 -4.510 -10.347 -5.937 1.00 0.00 C ATOM 387 NE ARG A 25 -4.259 -11.698 -5.443 1.00 0.00 N ATOM 388 CZ ARG A 25 -4.252 -12.776 -6.220 1.00 0.00 C ATOM 389 NH1 ARG A 25 -4.479 -12.660 -7.521 1.00 0.00 N ATOM 390 NH2 ARG A 25 -4.016 -13.972 -5.696 1.00 0.00 N ATOM 0 H ARG A 25 -1.929 -10.752 -3.098 1.00 0.00 H new ATOM 0 HA ARG A 25 -1.063 -8.911 -4.695 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -3.743 -9.575 -3.683 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -3.658 -7.937 -4.300 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -3.363 -8.611 -6.468 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -2.393 -10.002 -6.025 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -5.357 -9.917 -5.402 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -4.787 -10.391 -6.990 1.00 0.00 H new ATOM 0 HE ARG A 25 -4.079 -11.821 -4.447 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -4.659 -11.742 -7.927 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -4.473 -13.489 -8.116 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -3.840 -14.065 -4.696 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -4.011 -14.799 -6.294 1.00 0.00 H new ATOM 404 N GLU A 26 -0.789 -6.578 -3.929 1.00 0.00 N ATOM 405 CA GLU A 26 -0.502 -5.235 -3.441 1.00 0.00 C ATOM 406 C GLU A 26 -1.414 -4.210 -4.109 1.00 0.00 C ATOM 407 O GLU A 26 -1.843 -4.396 -5.248 1.00 0.00 O ATOM 408 CB GLU A 26 0.964 -4.878 -3.698 1.00 0.00 C ATOM 409 CG GLU A 26 1.166 -3.457 -4.194 1.00 0.00 C ATOM 410 CD GLU A 26 2.168 -3.372 -5.330 1.00 0.00 C ATOM 411 OE1 GLU A 26 3.088 -4.216 -5.373 1.00 0.00 O ATOM 412 OE2 GLU A 26 2.033 -2.462 -6.175 1.00 0.00 O ATOM 0 H GLU A 26 -0.386 -6.790 -4.842 1.00 0.00 H new ATOM 0 HA GLU A 26 -0.688 -5.216 -2.367 1.00 0.00 H new ATOM 0 HB2 GLU A 26 1.530 -5.016 -2.777 1.00 0.00 H new ATOM 0 HB3 GLU A 26 1.375 -5.572 -4.431 1.00 0.00 H new ATOM 0 HG2 GLU A 26 0.210 -3.053 -4.527 1.00 0.00 H new ATOM 0 HG3 GLU A 26 1.505 -2.833 -3.368 1.00 0.00 H new ATOM 419 N ILE A 27 -1.708 -3.130 -3.392 1.00 0.00 N ATOM 420 CA ILE A 27 -2.572 -2.079 -3.913 1.00 0.00 C ATOM 421 C ILE A 27 -1.752 -0.898 -4.428 1.00 0.00 C ATOM 422 O ILE A 27 -1.389 0.000 -3.666 1.00 0.00 O ATOM 423 CB ILE A 27 -3.555 -1.585 -2.834 1.00 0.00 C ATOM 424 CG1 ILE A 27 -4.703 -2.582 -2.664 1.00 0.00 C ATOM 425 CG2 ILE A 27 -4.089 -0.210 -3.191 1.00 0.00 C ATOM 426 CD1 ILE A 27 -5.581 -2.294 -1.465 1.00 0.00 C ATOM 0 H ILE A 27 -1.360 -2.961 -2.448 1.00 0.00 H new ATOM 0 HA ILE A 27 -3.137 -2.507 -4.741 1.00 0.00 H new ATOM 0 HB ILE A 27 -3.021 -1.509 -1.887 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -5.317 -2.574 -3.564 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -4.290 -3.586 -2.569 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -4.782 0.123 -2.418 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -3.260 0.494 -3.264 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -4.609 -0.259 -4.148 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -6.373 -3.040 -1.407 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -4.980 -2.331 -0.557 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -6.023 -1.303 -1.567 1.00 0.00 H new ATOM 438 N PHE A 28 -1.463 -0.914 -5.727 1.00 0.00 N ATOM 439 CA PHE A 28 -0.683 0.148 -6.362 1.00 0.00 C ATOM 440 C PHE A 28 -1.386 1.493 -6.255 1.00 0.00 C ATOM 441 O PHE A 28 -1.172 2.383 -7.078 1.00 0.00 O ATOM 442 CB PHE A 28 -0.449 -0.182 -7.837 1.00 0.00 C ATOM 443 CG PHE A 28 -1.045 -1.492 -8.263 1.00 0.00 C ATOM 444 CD1 PHE A 28 -0.541 -2.688 -7.780 1.00 0.00 C ATOM 445 CD2 PHE A 28 -2.111 -1.526 -9.148 1.00 0.00 C ATOM 446 CE1 PHE A 28 -1.089 -3.895 -8.171 1.00 0.00 C ATOM 447 CE2 PHE A 28 -2.662 -2.730 -9.544 1.00 0.00 C ATOM 448 CZ PHE A 28 -2.151 -3.916 -9.055 1.00 0.00 C ATOM 0 H PHE A 28 -1.758 -1.654 -6.364 1.00 0.00 H new ATOM 0 HA PHE A 28 0.272 0.213 -5.841 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -0.870 0.615 -8.450 1.00 0.00 H new ATOM 0 HB3 PHE A 28 0.624 -0.201 -8.031 1.00 0.00 H new ATOM 0 HD1 PHE A 28 0.290 -2.677 -7.090 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -2.516 -0.601 -9.532 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -0.688 -4.821 -7.786 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -3.492 -2.743 -10.235 1.00 0.00 H new ATOM 0 HZ PHE A 28 -2.580 -4.858 -9.363 1.00 0.00 H new ATOM 458 N LEU A 29 -2.237 1.632 -5.251 1.00 0.00 N ATOM 459 CA LEU A 29 -2.981 2.862 -5.055 1.00 0.00 C ATOM 460 C LEU A 29 -2.870 3.351 -3.617 1.00 0.00 C ATOM 461 O LEU A 29 -2.797 4.552 -3.358 1.00 0.00 O ATOM 462 CB LEU A 29 -4.440 2.623 -5.415 1.00 0.00 C ATOM 463 CG LEU A 29 -4.717 2.516 -6.915 1.00 0.00 C ATOM 464 CD1 LEU A 29 -5.868 1.558 -7.177 1.00 0.00 C ATOM 465 CD2 LEU A 29 -5.015 3.887 -7.502 1.00 0.00 C ATOM 0 H LEU A 29 -2.428 0.907 -4.560 1.00 0.00 H new ATOM 0 HA LEU A 29 -2.560 3.633 -5.701 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -4.774 1.705 -4.931 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -5.039 3.436 -5.005 1.00 0.00 H new ATOM 0 HG LEU A 29 -3.826 2.122 -7.403 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -6.051 1.494 -8.250 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -5.614 0.570 -6.793 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -6.765 1.922 -6.677 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -5.210 3.791 -8.570 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -5.891 4.311 -7.010 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -4.159 4.543 -7.347 1.00 0.00 H new ATOM 477 N ALA A 30 -2.861 2.407 -2.689 1.00 0.00 N ATOM 478 CA ALA A 30 -2.762 2.726 -1.271 1.00 0.00 C ATOM 479 C ALA A 30 -1.332 2.552 -0.773 1.00 0.00 C ATOM 480 O ALA A 30 -0.633 1.622 -1.174 1.00 0.00 O ATOM 481 CB ALA A 30 -3.713 1.852 -0.469 1.00 0.00 C ATOM 0 H ALA A 30 -2.921 1.409 -2.892 1.00 0.00 H new ATOM 0 HA ALA A 30 -3.043 3.770 -1.134 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -3.630 2.100 0.589 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -4.736 2.026 -0.803 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -3.456 0.803 -0.617 1.00 0.00 H new ATOM 487 N ASP A 31 -0.901 3.456 0.099 1.00 0.00 N ATOM 488 CA ASP A 31 0.449 3.404 0.647 1.00 0.00 C ATOM 489 C ASP A 31 0.444 2.864 2.070 1.00 0.00 C ATOM 490 O ASP A 31 -0.614 2.698 2.679 1.00 0.00 O ATOM 491 CB ASP A 31 1.085 4.794 0.619 1.00 0.00 C ATOM 492 CG ASP A 31 1.197 5.350 -0.788 1.00 0.00 C ATOM 493 OD1 ASP A 31 2.033 4.841 -1.563 1.00 0.00 O ATOM 494 OD2 ASP A 31 0.448 6.294 -1.113 1.00 0.00 O ATOM 0 H ASP A 31 -1.466 4.233 0.441 1.00 0.00 H new ATOM 0 HA ASP A 31 1.037 2.728 0.027 1.00 0.00 H new ATOM 0 HB2 ASP A 31 0.492 5.475 1.230 1.00 0.00 H new ATOM 0 HB3 ASP A 31 2.077 4.746 1.068 1.00 0.00 H new ATOM 499 N CYS A 32 1.632 2.594 2.595 1.00 0.00 N ATOM 500 CA CYS A 32 1.768 2.080 3.942 1.00 0.00 C ATOM 501 C CYS A 32 2.119 3.207 4.898 1.00 0.00 C ATOM 502 O CYS A 32 1.703 4.349 4.703 1.00 0.00 O ATOM 503 CB CYS A 32 2.848 0.999 3.989 1.00 0.00 C ATOM 504 SG CYS A 32 2.206 -0.702 3.873 1.00 0.00 S ATOM 0 H CYS A 32 2.516 2.725 2.102 1.00 0.00 H new ATOM 0 HA CYS A 32 0.818 1.641 4.246 1.00 0.00 H new ATOM 0 HB2 CYS A 32 3.550 1.167 3.173 1.00 0.00 H new ATOM 0 HB3 CYS A 32 3.409 1.101 4.918 1.00 0.00 H new ATOM 509 N TYR A 33 2.877 2.886 5.931 1.00 0.00 N ATOM 510 CA TYR A 33 3.269 3.873 6.911 1.00 0.00 C ATOM 511 C TYR A 33 4.680 3.605 7.410 1.00 0.00 C ATOM 512 O TYR A 33 5.276 4.424 8.110 1.00 0.00 O ATOM 513 CB TYR A 33 2.288 3.839 8.067 1.00 0.00 C ATOM 514 CG TYR A 33 1.211 4.894 7.969 1.00 0.00 C ATOM 515 CD1 TYR A 33 1.294 5.910 7.023 1.00 0.00 C ATOM 516 CD2 TYR A 33 0.112 4.872 8.815 1.00 0.00 C ATOM 517 CE1 TYR A 33 0.309 6.874 6.927 1.00 0.00 C ATOM 518 CE2 TYR A 33 -0.878 5.833 8.723 1.00 0.00 C ATOM 519 CZ TYR A 33 -0.774 6.833 7.779 1.00 0.00 C ATOM 520 OH TYR A 33 -1.757 7.791 7.686 1.00 0.00 O ATOM 0 H TYR A 33 3.232 1.947 6.110 1.00 0.00 H new ATOM 0 HA TYR A 33 3.258 4.860 6.449 1.00 0.00 H new ATOM 0 HB2 TYR A 33 1.820 2.855 8.109 1.00 0.00 H new ATOM 0 HB3 TYR A 33 2.833 3.972 9.001 1.00 0.00 H new ATOM 0 HD1 TYR A 33 2.141 5.946 6.354 1.00 0.00 H new ATOM 0 HD2 TYR A 33 0.028 4.092 9.557 1.00 0.00 H new ATOM 0 HE1 TYR A 33 0.387 7.657 6.187 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -1.729 5.801 9.387 1.00 0.00 H new ATOM 0 HH TYR A 33 -2.449 7.616 8.358 1.00 0.00 H new ATOM 530 N ASN A 34 5.202 2.444 7.044 1.00 0.00 N ATOM 531 CA ASN A 34 6.536 2.037 7.440 1.00 0.00 C ATOM 532 C ASN A 34 7.569 2.506 6.424 1.00 0.00 C ATOM 533 O ASN A 34 8.760 2.590 6.724 1.00 0.00 O ATOM 534 CB ASN A 34 6.584 0.518 7.561 1.00 0.00 C ATOM 535 CG ASN A 34 6.158 0.031 8.928 1.00 0.00 C ATOM 536 OD1 ASN A 34 5.006 -0.624 8.982 1.00 0.00 O flip ATOM 537 ND2 ASN A 34 6.853 0.240 9.922 1.00 0.00 N flip ATOM 0 H ASN A 34 4.712 1.761 6.466 1.00 0.00 H new ATOM 0 HA ASN A 34 6.771 2.493 8.402 1.00 0.00 H new ATOM 0 HB2 ASN A 34 5.937 0.076 6.804 1.00 0.00 H new ATOM 0 HB3 ASN A 34 7.597 0.172 7.355 1.00 0.00 H new ATOM 0 HD21 ASN A 34 7.732 0.749 9.832 1.00 0.00 H new ATOM 0 HD22 ASN A 34 6.550 -0.096 10.836 1.00 0.00 H new ATOM 544 N ASP A 35 7.101 2.807 5.220 1.00 0.00 N ATOM 545 CA ASP A 35 7.976 3.265 4.150 1.00 0.00 C ATOM 546 C ASP A 35 8.567 2.080 3.396 1.00 0.00 C ATOM 547 O ASP A 35 9.015 2.214 2.257 1.00 0.00 O ATOM 548 CB ASP A 35 9.099 4.136 4.716 1.00 0.00 C ATOM 549 CG ASP A 35 9.614 5.142 3.706 1.00 0.00 C ATOM 550 OD1 ASP A 35 9.365 4.951 2.496 1.00 0.00 O ATOM 551 OD2 ASP A 35 10.268 6.121 4.122 1.00 0.00 O ATOM 0 H ASP A 35 6.117 2.742 4.960 1.00 0.00 H new ATOM 0 HA ASP A 35 7.383 3.860 3.456 1.00 0.00 H new ATOM 0 HB2 ASP A 35 8.736 4.664 5.598 1.00 0.00 H new ATOM 0 HB3 ASP A 35 9.921 3.498 5.041 1.00 0.00 H new ATOM 556 N GLY A 36 8.560 0.917 4.040 1.00 0.00 N ATOM 557 CA GLY A 36 9.093 -0.280 3.418 1.00 0.00 C ATOM 558 C GLY A 36 8.031 -1.335 3.195 1.00 0.00 C ATOM 559 O GLY A 36 8.302 -2.387 2.614 1.00 0.00 O ATOM 0 H GLY A 36 8.194 0.783 4.983 1.00 0.00 H new ATOM 0 HA2 GLY A 36 9.548 -0.018 2.463 1.00 0.00 H new ATOM 0 HA3 GLY A 36 9.884 -0.691 4.045 1.00 0.00 H new ATOM 563 N GLN A 37 6.816 -1.057 3.658 1.00 0.00 N ATOM 564 CA GLN A 37 5.707 -1.990 3.505 1.00 0.00 C ATOM 565 C GLN A 37 4.719 -1.494 2.455 1.00 0.00 C ATOM 566 O GLN A 37 4.517 -0.290 2.297 1.00 0.00 O ATOM 567 CB GLN A 37 4.991 -2.188 4.843 1.00 0.00 C ATOM 568 CG GLN A 37 5.908 -2.649 5.962 1.00 0.00 C ATOM 569 CD GLN A 37 5.155 -3.330 7.089 1.00 0.00 C ATOM 570 OE1 GLN A 37 5.323 -2.823 8.305 1.00 0.00 O flip ATOM 571 NE2 GLN A 37 4.429 -4.299 6.868 1.00 0.00 N flip ATOM 0 H GLN A 37 6.575 -0.192 4.142 1.00 0.00 H new ATOM 0 HA GLN A 37 6.113 -2.946 3.173 1.00 0.00 H new ATOM 0 HB2 GLN A 37 4.519 -1.250 5.135 1.00 0.00 H new ATOM 0 HB3 GLN A 37 4.193 -2.920 4.714 1.00 0.00 H new ATOM 0 HG2 GLN A 37 6.651 -3.337 5.558 1.00 0.00 H new ATOM 0 HG3 GLN A 37 6.451 -1.791 6.359 1.00 0.00 H new ATOM 0 HE21 GLN A 37 4.329 -4.655 5.917 1.00 0.00 H new ATOM 0 HE22 GLN A 37 3.927 -4.746 7.635 1.00 0.00 H new ATOM 580 N LYS A 38 4.106 -2.431 1.740 1.00 0.00 N ATOM 581 CA LYS A 38 3.138 -2.090 0.704 1.00 0.00 C ATOM 582 C LYS A 38 1.730 -2.506 1.120 1.00 0.00 C ATOM 583 O LYS A 38 1.540 -3.138 2.159 1.00 0.00 O ATOM 584 CB LYS A 38 3.513 -2.763 -0.616 1.00 0.00 C ATOM 585 CG LYS A 38 4.344 -4.023 -0.442 1.00 0.00 C ATOM 586 CD LYS A 38 3.763 -5.187 -1.227 1.00 0.00 C ATOM 587 CE LYS A 38 4.403 -5.310 -2.599 1.00 0.00 C ATOM 588 NZ LYS A 38 3.523 -6.028 -3.561 1.00 0.00 N ATOM 0 H LYS A 38 4.262 -3.432 1.859 1.00 0.00 H new ATOM 0 HA LYS A 38 3.153 -1.009 0.568 1.00 0.00 H new ATOM 0 HB2 LYS A 38 2.601 -3.011 -1.159 1.00 0.00 H new ATOM 0 HB3 LYS A 38 4.068 -2.054 -1.231 1.00 0.00 H new ATOM 0 HG2 LYS A 38 5.366 -3.835 -0.772 1.00 0.00 H new ATOM 0 HG3 LYS A 38 4.393 -4.284 0.615 1.00 0.00 H new ATOM 0 HD2 LYS A 38 3.912 -6.112 -0.671 1.00 0.00 H new ATOM 0 HD3 LYS A 38 2.687 -5.051 -1.337 1.00 0.00 H new ATOM 0 HE2 LYS A 38 4.627 -4.316 -2.985 1.00 0.00 H new ATOM 0 HE3 LYS A 38 5.352 -5.839 -2.511 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 4.065 -6.781 -4.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 2.719 -6.447 -3.051 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 3.169 -5.359 -4.274 1.00 0.00 H new ATOM 602 N CYS A 39 0.746 -2.147 0.303 1.00 0.00 N ATOM 603 CA CYS A 39 -0.643 -2.480 0.586 1.00 0.00 C ATOM 604 C CYS A 39 -1.017 -3.830 -0.016 1.00 0.00 C ATOM 605 O CYS A 39 -0.458 -4.245 -1.031 1.00 0.00 O ATOM 606 CB CYS A 39 -1.572 -1.395 0.040 1.00 0.00 C ATOM 607 SG CYS A 39 -3.318 -1.612 0.511 1.00 0.00 S ATOM 0 H CYS A 39 0.886 -1.625 -0.562 1.00 0.00 H new ATOM 0 HA CYS A 39 -0.759 -2.540 1.668 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -1.228 -0.424 0.395 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -1.498 -1.381 -1.047 1.00 0.00 H new ATOM 612 N CYS A 40 -1.968 -4.507 0.618 1.00 0.00 N ATOM 613 CA CYS A 40 -2.426 -5.809 0.150 1.00 0.00 C ATOM 614 C CYS A 40 -3.938 -5.926 0.295 1.00 0.00 C ATOM 615 O CYS A 40 -4.531 -5.330 1.193 1.00 0.00 O ATOM 616 CB CYS A 40 -1.737 -6.927 0.935 1.00 0.00 C ATOM 617 SG CYS A 40 -2.249 -8.604 0.446 1.00 0.00 S ATOM 0 H CYS A 40 -2.438 -4.174 1.460 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.167 -5.906 -0.904 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -0.659 -6.836 0.805 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.943 -6.791 1.997 1.00 0.00 H new ATOM 622 N ARG A 41 -4.560 -6.693 -0.593 1.00 0.00 N ATOM 623 CA ARG A 41 -6.006 -6.878 -0.553 1.00 0.00 C ATOM 624 C ARG A 41 -6.409 -7.737 0.642 1.00 0.00 C ATOM 625 O ARG A 41 -7.015 -8.796 0.482 1.00 0.00 O ATOM 626 CB ARG A 41 -6.497 -7.521 -1.851 1.00 0.00 C ATOM 627 CG ARG A 41 -6.913 -6.513 -2.909 1.00 0.00 C ATOM 628 CD ARG A 41 -6.290 -6.833 -4.258 1.00 0.00 C ATOM 629 NE ARG A 41 -5.996 -5.626 -5.025 1.00 0.00 N ATOM 630 CZ ARG A 41 -6.852 -5.067 -5.874 1.00 0.00 C ATOM 631 NH1 ARG A 41 -8.049 -5.604 -6.063 1.00 0.00 N ATOM 632 NH2 ARG A 41 -6.512 -3.969 -6.535 1.00 0.00 N ATOM 0 H ARG A 41 -4.089 -7.195 -1.346 1.00 0.00 H new ATOM 0 HA ARG A 41 -6.471 -5.898 -0.447 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -5.707 -8.154 -2.255 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -7.343 -8.171 -1.627 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -7.999 -6.507 -3.001 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -6.614 -5.512 -2.597 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -5.371 -7.400 -4.108 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -6.967 -7.469 -4.828 1.00 0.00 H new ATOM 0 HE ARG A 41 -5.083 -5.188 -4.902 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -8.315 -6.448 -5.556 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -8.704 -5.173 -6.715 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -5.592 -3.552 -6.392 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -7.170 -3.541 -7.186 1.00 0.00 H new ATOM 646 N LYS A 42 -6.064 -7.271 1.839 1.00 0.00 N ATOM 647 CA LYS A 42 -6.387 -7.993 3.064 1.00 0.00 C ATOM 648 C LYS A 42 -6.400 -9.500 2.820 1.00 0.00 C ATOM 649 O LYS A 42 -5.376 -10.153 3.109 1.00 0.00 O ATOM 650 CB LYS A 42 -7.744 -7.541 3.608 1.00 0.00 C ATOM 651 CG LYS A 42 -7.693 -6.224 4.371 1.00 0.00 C ATOM 652 CD LYS A 42 -6.299 -5.937 4.903 1.00 0.00 C ATOM 653 CE LYS A 42 -6.289 -5.843 6.420 1.00 0.00 C ATOM 654 NZ LYS A 42 -7.247 -6.799 7.041 1.00 0.00 N ATOM 655 OXT LYS A 42 -7.434 -10.012 2.345 1.00 0.00 O ATOM 0 H LYS A 42 -5.561 -6.396 1.986 1.00 0.00 H new ATOM 0 HA LYS A 42 -5.616 -7.768 3.801 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -8.443 -7.442 2.778 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -8.138 -8.316 4.266 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -8.007 -5.411 3.716 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -8.400 -6.256 5.200 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -5.617 -6.724 4.582 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -5.931 -5.003 4.477 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -5.284 -6.045 6.790 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -6.542 -4.827 6.723 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -6.893 -7.087 7.976 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -8.174 -6.341 7.148 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -7.343 -7.638 6.434 1.00 0.00 H new