USER MOD reduce.3.24.130724 H: found=0, std=0, add=398, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 399 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 44 THR OG1 : rot 180:sc= -0.744 USER MOD Set 1.2: A 47 GLN :FLIP amide:sc= -0.209 F(o=-2.3,f=-0.95) USER MOD Set 2.1: A 39 LYS NZ :NH3+ -168:sc= -0.0104 (180deg=-0.175) USER MOD Set 2.2: A 40 ASN : amide:sc= -0.0333 K(o=-0.044,f=-0.61) USER MOD Set 3.1: A 24 SER OG : rot -73:sc= 0.141 USER MOD Set 3.2: A 25 HIS : no HD1:sc= -0.0303 X(o=0.11,f=0.1) USER MOD Set 4.1: A 22 LYS NZ :NH3+ 143:sc= 0.941 (180deg=0.26) USER MOD Set 4.2: A 26 GLN : amide:sc= 0.738 K(o=1.7,f=-0.84) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -0.329 K(o=-0.33,f=-1.1) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 GLN :FLIP amide:sc= -0.219 F(o=-2.4!,f=-0.22) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 36 HIS :FLIP no HE2:sc= 0.139 F(o=-0.53,f=0.14) USER MOD Single : A 42 LYS NZ :NH3+ -158:sc= 0.145 (180deg=0.0443) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 54 ASN : amide:sc= 0.795 K(o=0.79,f=0) USER MOD ----------------------------------------------------------------- ATOM 181 N SER A 12 7.804 0.825 -8.367 1.00 41.44 N ATOM 182 CA SER A 12 7.974 1.890 -9.402 1.00 22.05 C ATOM 183 C SER A 12 7.627 3.259 -8.797 1.00 13.24 C ATOM 184 O SER A 12 6.770 3.316 -7.930 1.00 64.43 O ATOM 185 CB SER A 12 7.066 1.624 -10.620 1.00 73.14 C ATOM 186 OG SER A 12 7.147 2.662 -11.585 1.00 2.14 O ATOM 0 HA SER A 12 9.012 1.883 -9.734 1.00 22.05 H new ATOM 0 HB2 SER A 12 7.348 0.678 -11.082 1.00 73.14 H new ATOM 0 HB3 SER A 12 6.034 1.520 -10.286 1.00 73.14 H new ATOM 0 HG SER A 12 6.558 2.453 -12.340 1.00 2.14 H new ATOM 192 N HIS A 13 8.270 4.351 -9.264 1.00 12.31 N ATOM 193 CA HIS A 13 8.106 5.698 -8.654 1.00 72.24 C ATOM 194 C HIS A 13 6.622 6.149 -8.599 1.00 12.41 C ATOM 195 O HIS A 13 6.144 6.561 -7.544 1.00 74.40 O ATOM 196 CB HIS A 13 8.965 6.759 -9.391 1.00 34.14 C ATOM 197 CG HIS A 13 8.895 8.139 -8.768 1.00 32.42 C ATOM 198 ND1 HIS A 13 9.452 8.441 -7.544 1.00 74.22 N ATOM 199 CD2 HIS A 13 8.299 9.283 -9.187 1.00 60.21 C ATOM 200 CE1 HIS A 13 9.204 9.695 -7.241 1.00 73.55 C ATOM 201 NE2 HIS A 13 8.509 10.229 -8.220 1.00 45.33 N ATOM 0 H HIS A 13 8.908 4.331 -10.060 1.00 12.31 H new ATOM 0 HA HIS A 13 8.460 5.614 -7.626 1.00 72.24 H new ATOM 0 HB2 HIS A 13 10.003 6.428 -9.404 1.00 34.14 H new ATOM 0 HB3 HIS A 13 8.638 6.821 -10.429 1.00 34.14 H new ATOM 0 HD2 HIS A 13 7.759 9.422 -10.112 1.00 60.21 H new ATOM 0 HE1 HIS A 13 9.518 10.201 -6.340 1.00 73.55 H new ATOM 0 HE2 HIS A 13 8.179 11.194 -8.254 1.00 45.33 H new ATOM 210 N THR A 14 5.900 6.028 -9.733 1.00 60.12 N ATOM 211 CA THR A 14 4.461 6.382 -9.813 1.00 34.25 C ATOM 212 C THR A 14 3.617 5.467 -8.892 1.00 12.51 C ATOM 213 O THR A 14 2.699 5.931 -8.228 1.00 51.32 O ATOM 214 CB THR A 14 3.919 6.280 -11.282 1.00 40.13 C ATOM 215 OG1 THR A 14 4.758 7.039 -12.171 1.00 4.41 O ATOM 216 CG2 THR A 14 2.469 6.786 -11.414 1.00 53.53 C ATOM 0 H THR A 14 6.290 5.686 -10.612 1.00 60.12 H new ATOM 0 HA THR A 14 4.369 7.416 -9.481 1.00 34.25 H new ATOM 0 HB THR A 14 3.933 5.223 -11.549 1.00 40.13 H new ATOM 0 HG1 THR A 14 4.414 6.968 -13.086 1.00 4.41 H new ATOM 0 HG21 THR A 14 2.144 6.693 -12.450 1.00 53.53 H new ATOM 0 HG22 THR A 14 1.817 6.192 -10.774 1.00 53.53 H new ATOM 0 HG23 THR A 14 2.420 7.832 -11.111 1.00 53.53 H new ATOM 224 N GLN A 15 3.980 4.172 -8.850 1.00 5.04 N ATOM 225 CA GLN A 15 3.314 3.145 -8.015 1.00 0.51 C ATOM 226 C GLN A 15 3.446 3.449 -6.500 1.00 65.42 C ATOM 227 O GLN A 15 2.473 3.315 -5.756 1.00 65.03 O ATOM 228 CB GLN A 15 3.931 1.770 -8.353 1.00 0.53 C ATOM 229 CG GLN A 15 3.369 0.567 -7.575 1.00 60.23 C ATOM 230 CD GLN A 15 4.069 -0.742 -7.934 1.00 65.13 C ATOM 231 OE1 GLN A 15 3.376 -1.836 -7.849 1.00 64.23 O flip ATOM 232 NE2 GLN A 15 5.238 -0.764 -8.289 1.00 71.13 N flip ATOM 0 H GLN A 15 4.754 3.801 -9.401 1.00 5.04 H new ATOM 0 HA GLN A 15 2.247 3.146 -8.237 1.00 0.51 H new ATOM 0 HB2 GLN A 15 3.793 1.585 -9.418 1.00 0.53 H new ATOM 0 HB3 GLN A 15 5.005 1.823 -8.175 1.00 0.53 H new ATOM 0 HG2 GLN A 15 3.474 0.749 -6.505 1.00 60.23 H new ATOM 0 HG3 GLN A 15 2.303 0.473 -7.779 1.00 60.23 H new ATOM 0 HE21 GLN A 15 5.769 0.105 -8.351 1.00 71.13 H new ATOM 0 HE22 GLN A 15 5.683 -1.651 -8.524 1.00 71.13 H new ATOM 241 N VAL A 16 4.665 3.842 -6.065 1.00 15.12 N ATOM 242 CA VAL A 16 4.934 4.299 -4.684 1.00 73.52 C ATOM 243 C VAL A 16 4.074 5.535 -4.355 1.00 20.54 C ATOM 244 O VAL A 16 3.508 5.616 -3.275 1.00 44.30 O ATOM 245 CB VAL A 16 6.466 4.635 -4.455 1.00 32.02 C ATOM 246 CG1 VAL A 16 6.741 5.169 -3.025 1.00 40.05 C ATOM 247 CG2 VAL A 16 7.356 3.404 -4.748 1.00 10.53 C ATOM 0 H VAL A 16 5.491 3.851 -6.664 1.00 15.12 H new ATOM 0 HA VAL A 16 4.671 3.480 -4.015 1.00 73.52 H new ATOM 0 HB VAL A 16 6.722 5.428 -5.158 1.00 32.02 H new ATOM 0 HG11 VAL A 16 7.804 5.385 -2.915 1.00 40.05 H new ATOM 0 HG12 VAL A 16 6.166 6.080 -2.860 1.00 40.05 H new ATOM 0 HG13 VAL A 16 6.446 4.417 -2.293 1.00 40.05 H new ATOM 0 HG21 VAL A 16 8.402 3.663 -4.583 1.00 10.53 H new ATOM 0 HG22 VAL A 16 7.076 2.586 -4.084 1.00 10.53 H new ATOM 0 HG23 VAL A 16 7.218 3.094 -5.784 1.00 10.53 H new ATOM 257 N ILE A 17 3.969 6.472 -5.324 1.00 13.14 N ATOM 258 CA ILE A 17 3.099 7.665 -5.222 1.00 41.02 C ATOM 259 C ILE A 17 1.611 7.264 -5.021 1.00 63.33 C ATOM 260 O ILE A 17 0.918 7.883 -4.221 1.00 64.52 O ATOM 261 CB ILE A 17 3.267 8.598 -6.491 1.00 4.32 C ATOM 262 CG1 ILE A 17 4.707 9.211 -6.536 1.00 55.02 C ATOM 263 CG2 ILE A 17 2.186 9.709 -6.560 1.00 45.14 C ATOM 264 CD1 ILE A 17 5.014 10.024 -7.783 1.00 12.44 C ATOM 0 H ILE A 17 4.487 6.422 -6.201 1.00 13.14 H new ATOM 0 HA ILE A 17 3.412 8.229 -4.343 1.00 41.02 H new ATOM 0 HB ILE A 17 3.126 7.971 -7.371 1.00 4.32 H new ATOM 0 HG12 ILE A 17 4.843 9.847 -5.662 1.00 55.02 H new ATOM 0 HG13 ILE A 17 5.434 8.402 -6.458 1.00 55.02 H new ATOM 0 HG21 ILE A 17 2.348 10.319 -7.448 1.00 45.14 H new ATOM 0 HG22 ILE A 17 1.197 9.252 -6.609 1.00 45.14 H new ATOM 0 HG23 ILE A 17 2.252 10.337 -5.671 1.00 45.14 H new ATOM 0 HD11 ILE A 17 6.032 10.408 -7.725 1.00 12.44 H new ATOM 0 HD12 ILE A 17 4.915 9.390 -8.664 1.00 12.44 H new ATOM 0 HD13 ILE A 17 4.315 10.858 -7.855 1.00 12.44 H new ATOM 276 N GLU A 18 1.142 6.210 -5.730 1.00 34.31 N ATOM 277 CA GLU A 18 -0.241 5.674 -5.578 1.00 0.31 C ATOM 278 C GLU A 18 -0.457 5.094 -4.161 1.00 11.42 C ATOM 279 O GLU A 18 -1.486 5.348 -3.515 1.00 54.40 O ATOM 280 CB GLU A 18 -0.531 4.571 -6.639 1.00 63.34 C ATOM 281 CG GLU A 18 -0.285 4.985 -8.104 1.00 1.44 C ATOM 282 CD GLU A 18 -1.144 6.162 -8.583 1.00 44.42 C ATOM 283 OE1 GLU A 18 -0.808 7.332 -8.295 1.00 72.51 O ATOM 284 OE2 GLU A 18 -2.168 5.930 -9.255 1.00 55.41 O ATOM 0 H GLU A 18 1.702 5.708 -6.419 1.00 34.31 H new ATOM 0 HA GLU A 18 -0.931 6.504 -5.731 1.00 0.31 H new ATOM 0 HB2 GLU A 18 0.089 3.703 -6.415 1.00 63.34 H new ATOM 0 HB3 GLU A 18 -1.570 4.256 -6.537 1.00 63.34 H new ATOM 0 HG2 GLU A 18 0.766 5.246 -8.223 1.00 1.44 H new ATOM 0 HG3 GLU A 18 -0.475 4.127 -8.748 1.00 1.44 H new ATOM 291 N LEU A 19 0.539 4.320 -3.698 1.00 73.41 N ATOM 292 CA LEU A 19 0.595 3.776 -2.328 1.00 3.21 C ATOM 293 C LEU A 19 0.606 4.916 -1.273 1.00 41.23 C ATOM 294 O LEU A 19 -0.007 4.779 -0.224 1.00 53.13 O ATOM 295 CB LEU A 19 1.861 2.883 -2.183 1.00 30.32 C ATOM 296 CG LEU A 19 1.877 1.551 -3.008 1.00 53.33 C ATOM 297 CD1 LEU A 19 3.303 0.970 -3.127 1.00 32.31 C ATOM 298 CD2 LEU A 19 0.908 0.508 -2.406 1.00 53.11 C ATOM 0 H LEU A 19 1.339 4.050 -4.271 1.00 73.41 H new ATOM 0 HA LEU A 19 -0.296 3.174 -2.150 1.00 3.21 H new ATOM 0 HB2 LEU A 19 2.730 3.474 -2.473 1.00 30.32 H new ATOM 0 HB3 LEU A 19 1.983 2.633 -1.129 1.00 30.32 H new ATOM 0 HG LEU A 19 1.534 1.792 -4.014 1.00 53.33 H new ATOM 0 HD11 LEU A 19 3.273 0.047 -3.706 1.00 32.31 H new ATOM 0 HD12 LEU A 19 3.949 1.691 -3.628 1.00 32.31 H new ATOM 0 HD13 LEU A 19 3.695 0.761 -2.132 1.00 32.31 H new ATOM 0 HD21 LEU A 19 0.941 -0.405 -3.000 1.00 53.11 H new ATOM 0 HD22 LEU A 19 1.204 0.285 -1.381 1.00 53.11 H new ATOM 0 HD23 LEU A 19 -0.106 0.908 -2.412 1.00 53.11 H new ATOM 310 N GLU A 20 1.297 6.046 -1.592 1.00 71.00 N ATOM 311 CA GLU A 20 1.390 7.245 -0.713 1.00 23.15 C ATOM 312 C GLU A 20 0.084 8.060 -0.696 1.00 24.23 C ATOM 313 O GLU A 20 -0.231 8.677 0.312 1.00 64.24 O ATOM 314 CB GLU A 20 2.564 8.172 -1.145 1.00 32.43 C ATOM 315 CG GLU A 20 3.965 7.609 -0.860 1.00 43.11 C ATOM 316 CD GLU A 20 5.096 8.508 -1.383 1.00 73.15 C ATOM 317 OE1 GLU A 20 5.437 8.416 -2.584 1.00 33.23 O ATOM 318 OE2 GLU A 20 5.651 9.305 -0.593 1.00 23.03 O ATOM 0 H GLU A 20 1.807 6.150 -2.469 1.00 71.00 H new ATOM 0 HA GLU A 20 1.574 6.869 0.293 1.00 23.15 H new ATOM 0 HB2 GLU A 20 2.478 8.371 -2.213 1.00 32.43 H new ATOM 0 HB3 GLU A 20 2.461 9.129 -0.633 1.00 32.43 H new ATOM 0 HG2 GLU A 20 4.084 7.475 0.215 1.00 43.11 H new ATOM 0 HG3 GLU A 20 4.053 6.623 -1.316 1.00 43.11 H new ATOM 325 N ARG A 21 -0.644 8.103 -1.828 1.00 45.13 N ATOM 326 CA ARG A 21 -1.963 8.784 -1.902 1.00 50.22 C ATOM 327 C ARG A 21 -3.022 8.032 -1.069 1.00 43.23 C ATOM 328 O ARG A 21 -3.953 8.643 -0.530 1.00 52.21 O ATOM 329 CB ARG A 21 -2.438 8.958 -3.374 1.00 41.43 C ATOM 330 CG ARG A 21 -1.528 9.881 -4.227 1.00 33.42 C ATOM 331 CD ARG A 21 -2.167 10.315 -5.560 1.00 3.40 C ATOM 332 NE ARG A 21 -2.470 9.186 -6.469 1.00 52.50 N ATOM 333 CZ ARG A 21 -3.661 8.931 -6.995 1.00 43.54 C ATOM 334 NH1 ARG A 21 -4.729 9.531 -6.574 1.00 64.15 N ATOM 335 NH2 ARG A 21 -3.771 8.039 -7.915 1.00 11.12 N ATOM 0 H ARG A 21 -0.347 7.677 -2.706 1.00 45.13 H new ATOM 0 HA ARG A 21 -1.839 9.780 -1.477 1.00 50.22 H new ATOM 0 HB2 ARG A 21 -2.488 7.977 -3.847 1.00 41.43 H new ATOM 0 HB3 ARG A 21 -3.450 9.363 -3.373 1.00 41.43 H new ATOM 0 HG2 ARG A 21 -1.279 10.769 -3.646 1.00 33.42 H new ATOM 0 HG3 ARG A 21 -0.591 9.363 -4.434 1.00 33.42 H new ATOM 0 HD2 ARG A 21 -3.088 10.859 -5.351 1.00 3.40 H new ATOM 0 HD3 ARG A 21 -1.495 11.008 -6.067 1.00 3.40 H new ATOM 0 HE ARG A 21 -1.704 8.556 -6.709 1.00 52.50 H new ATOM 0 HH11 ARG A 21 -4.666 10.217 -5.822 1.00 64.15 H new ATOM 0 HH12 ARG A 21 -5.633 9.318 -6.995 1.00 64.15 H new ATOM 0 HH21 ARG A 21 -2.946 7.533 -8.236 1.00 11.12 H new ATOM 0 HH22 ARG A 21 -4.684 7.838 -8.324 1.00 11.12 H new ATOM 349 N LYS A 22 -2.863 6.704 -0.975 1.00 20.41 N ATOM 350 CA LYS A 22 -3.688 5.849 -0.098 1.00 30.34 C ATOM 351 C LYS A 22 -3.220 5.987 1.378 1.00 13.24 C ATOM 352 O LYS A 22 -4.039 6.109 2.295 1.00 44.11 O ATOM 353 CB LYS A 22 -3.587 4.379 -0.600 1.00 24.21 C ATOM 354 CG LYS A 22 -4.489 3.356 0.128 1.00 43.41 C ATOM 355 CD LYS A 22 -6.001 3.679 0.007 1.00 1.32 C ATOM 356 CE LYS A 22 -6.886 2.604 0.666 1.00 30.21 C ATOM 357 NZ LYS A 22 -8.309 3.017 0.771 1.00 35.43 N ATOM 0 H LYS A 22 -2.159 6.189 -1.504 1.00 20.41 H new ATOM 0 HA LYS A 22 -4.732 6.161 -0.135 1.00 30.34 H new ATOM 0 HB2 LYS A 22 -3.832 4.360 -1.662 1.00 24.21 H new ATOM 0 HB3 LYS A 22 -2.551 4.053 -0.506 1.00 24.21 H new ATOM 0 HG2 LYS A 22 -4.303 2.362 -0.280 1.00 43.41 H new ATOM 0 HG3 LYS A 22 -4.214 3.325 1.182 1.00 43.41 H new ATOM 0 HD2 LYS A 22 -6.202 4.645 0.471 1.00 1.32 H new ATOM 0 HD3 LYS A 22 -6.267 3.769 -1.046 1.00 1.32 H new ATOM 0 HE2 LYS A 22 -6.821 1.682 0.088 1.00 30.21 H new ATOM 0 HE3 LYS A 22 -6.502 2.384 1.662 1.00 30.21 H new ATOM 0 HZ1 LYS A 22 -8.923 2.194 0.606 1.00 35.43 H new ATOM 0 HZ2 LYS A 22 -8.490 3.399 1.721 1.00 35.43 H new ATOM 0 HZ3 LYS A 22 -8.512 3.748 0.060 1.00 35.43 H new ATOM 371 N PHE A 23 -1.887 6.009 1.559 1.00 64.10 N ATOM 372 CA PHE A 23 -1.213 6.106 2.878 1.00 51.30 C ATOM 373 C PHE A 23 -1.516 7.444 3.605 1.00 45.30 C ATOM 374 O PHE A 23 -1.754 7.466 4.811 1.00 33.31 O ATOM 375 CB PHE A 23 0.316 5.930 2.670 1.00 34.30 C ATOM 376 CG PHE A 23 1.148 5.823 3.945 1.00 34.04 C ATOM 377 CD1 PHE A 23 1.098 4.675 4.732 1.00 74.32 C ATOM 378 CD2 PHE A 23 1.999 6.854 4.349 1.00 62.44 C ATOM 379 CE1 PHE A 23 1.850 4.561 5.878 1.00 35.22 C ATOM 380 CE2 PHE A 23 2.753 6.738 5.497 1.00 13.14 C ATOM 381 CZ PHE A 23 2.682 5.591 6.261 1.00 72.22 C ATOM 0 H PHE A 23 -1.230 5.959 0.780 1.00 64.10 H new ATOM 0 HA PHE A 23 -1.601 5.315 3.520 1.00 51.30 H new ATOM 0 HB2 PHE A 23 0.482 5.033 2.073 1.00 34.30 H new ATOM 0 HB3 PHE A 23 0.685 6.774 2.087 1.00 34.30 H new ATOM 0 HD1 PHE A 23 0.456 3.858 4.437 1.00 74.32 H new ATOM 0 HD2 PHE A 23 2.067 7.753 3.755 1.00 62.44 H new ATOM 0 HE1 PHE A 23 1.789 3.665 6.478 1.00 35.22 H new ATOM 0 HE2 PHE A 23 3.401 7.547 5.799 1.00 13.14 H new ATOM 0 HZ PHE A 23 3.277 5.501 7.158 1.00 72.22 H new ATOM 391 N SER A 24 -1.503 8.552 2.850 1.00 63.10 N ATOM 392 CA SER A 24 -1.706 9.924 3.385 1.00 23.02 C ATOM 393 C SER A 24 -3.132 10.154 3.926 1.00 4.23 C ATOM 394 O SER A 24 -3.352 11.068 4.723 1.00 25.40 O ATOM 395 CB SER A 24 -1.387 10.963 2.290 1.00 40.32 C ATOM 396 OG SER A 24 -2.223 10.802 1.150 1.00 73.22 O ATOM 0 H SER A 24 -1.351 8.531 1.842 1.00 63.10 H new ATOM 0 HA SER A 24 -1.025 10.042 4.228 1.00 23.02 H new ATOM 0 HB2 SER A 24 -1.513 11.967 2.694 1.00 40.32 H new ATOM 0 HB3 SER A 24 -0.343 10.868 1.992 1.00 40.32 H new ATOM 0 HG SER A 24 -1.945 10.006 0.651 1.00 73.22 H new ATOM 402 N HIS A 25 -4.104 9.345 3.469 1.00 35.32 N ATOM 403 CA HIS A 25 -5.482 9.362 4.009 1.00 42.22 C ATOM 404 C HIS A 25 -5.654 8.306 5.120 1.00 72.40 C ATOM 405 O HIS A 25 -6.347 8.553 6.108 1.00 3.31 O ATOM 406 CB HIS A 25 -6.508 9.141 2.875 1.00 12.32 C ATOM 407 CG HIS A 25 -6.643 10.316 1.944 1.00 35.11 C ATOM 408 ND1 HIS A 25 -7.745 11.149 1.931 1.00 71.21 N ATOM 409 CD2 HIS A 25 -5.810 10.802 0.995 1.00 0.11 C ATOM 410 CE1 HIS A 25 -7.579 12.084 1.023 1.00 52.14 C ATOM 411 NE2 HIS A 25 -6.418 11.895 0.441 1.00 3.31 N ATOM 0 H HIS A 25 -3.962 8.665 2.722 1.00 35.32 H new ATOM 0 HA HIS A 25 -5.664 10.342 4.451 1.00 42.22 H new ATOM 0 HB2 HIS A 25 -6.216 8.263 2.298 1.00 12.32 H new ATOM 0 HB3 HIS A 25 -7.481 8.923 3.315 1.00 12.32 H new ATOM 0 HD2 HIS A 25 -4.844 10.401 0.725 1.00 0.11 H new ATOM 0 HE1 HIS A 25 -8.279 12.874 0.794 1.00 52.14 H new ATOM 0 HE2 HIS A 25 -6.031 12.472 -0.306 1.00 3.31 H new ATOM 420 N GLN A 26 -5.014 7.136 4.959 1.00 75.43 N ATOM 421 CA GLN A 26 -5.065 6.052 5.963 1.00 35.20 C ATOM 422 C GLN A 26 -3.730 5.267 6.016 1.00 22.33 C ATOM 423 O GLN A 26 -3.204 4.807 4.997 1.00 13.32 O ATOM 424 CB GLN A 26 -6.260 5.110 5.688 1.00 24.11 C ATOM 425 CG GLN A 26 -6.184 4.324 4.374 1.00 21.42 C ATOM 426 CD GLN A 26 -7.437 3.503 4.113 1.00 50.44 C ATOM 427 OE1 GLN A 26 -8.385 3.970 3.491 1.00 2.21 O ATOM 428 NE2 GLN A 26 -7.457 2.283 4.584 1.00 43.23 N ATOM 0 H GLN A 26 -4.451 6.913 4.138 1.00 75.43 H new ATOM 0 HA GLN A 26 -5.212 6.507 6.942 1.00 35.20 H new ATOM 0 HB2 GLN A 26 -6.340 4.401 6.512 1.00 24.11 H new ATOM 0 HB3 GLN A 26 -7.175 5.702 5.686 1.00 24.11 H new ATOM 0 HG2 GLN A 26 -6.030 5.018 3.548 1.00 21.42 H new ATOM 0 HG3 GLN A 26 -5.319 3.662 4.400 1.00 21.42 H new ATOM 0 HE21 GLN A 26 -6.653 1.921 5.098 1.00 43.23 H new ATOM 0 HE22 GLN A 26 -8.276 1.693 4.438 1.00 43.23 H new ATOM 437 N LYS A 27 -3.196 5.128 7.229 1.00 64.24 N ATOM 438 CA LYS A 27 -1.902 4.466 7.480 1.00 73.30 C ATOM 439 C LYS A 27 -2.052 2.934 7.517 1.00 40.34 C ATOM 440 O LYS A 27 -1.091 2.207 7.283 1.00 43.50 O ATOM 441 CB LYS A 27 -1.317 4.990 8.819 1.00 35.52 C ATOM 442 CG LYS A 27 -1.210 6.533 8.890 1.00 63.52 C ATOM 443 CD LYS A 27 -0.326 7.127 7.757 1.00 4.13 C ATOM 444 CE LYS A 27 -0.487 8.650 7.597 1.00 2.21 C ATOM 445 NZ LYS A 27 -0.117 9.392 8.826 1.00 23.50 N ATOM 0 H LYS A 27 -3.648 5.472 8.076 1.00 64.24 H new ATOM 0 HA LYS A 27 -1.220 4.704 6.663 1.00 73.30 H new ATOM 0 HB2 LYS A 27 -1.942 4.640 9.640 1.00 35.52 H new ATOM 0 HB3 LYS A 27 -0.327 4.559 8.966 1.00 35.52 H new ATOM 0 HG2 LYS A 27 -2.209 6.965 8.830 1.00 63.52 H new ATOM 0 HG3 LYS A 27 -0.796 6.820 9.856 1.00 63.52 H new ATOM 0 HD2 LYS A 27 0.720 6.898 7.963 1.00 4.13 H new ATOM 0 HD3 LYS A 27 -0.579 6.641 6.815 1.00 4.13 H new ATOM 0 HE2 LYS A 27 0.133 8.993 6.769 1.00 2.21 H new ATOM 0 HE3 LYS A 27 -1.521 8.877 7.336 1.00 2.21 H new ATOM 0 HZ1 LYS A 27 -0.243 10.412 8.667 1.00 23.50 H new ATOM 0 HZ2 LYS A 27 -0.725 9.087 9.612 1.00 23.50 H new ATOM 0 HZ3 LYS A 27 0.877 9.198 9.062 1.00 23.50 H new ATOM 459 N TYR A 28 -3.270 2.464 7.833 1.00 0.31 N ATOM 460 CA TYR A 28 -3.617 1.030 7.908 1.00 33.10 C ATOM 461 C TYR A 28 -4.699 0.673 6.878 1.00 62.42 C ATOM 462 O TYR A 28 -5.666 1.414 6.708 1.00 54.05 O ATOM 463 CB TYR A 28 -4.131 0.673 9.319 1.00 54.24 C ATOM 464 CG TYR A 28 -3.105 0.912 10.432 1.00 44.40 C ATOM 465 CD1 TYR A 28 -2.191 -0.079 10.792 1.00 54.33 C ATOM 466 CD2 TYR A 28 -3.049 2.128 11.123 1.00 34.21 C ATOM 467 CE1 TYR A 28 -1.267 0.137 11.790 1.00 22.31 C ATOM 468 CE2 TYR A 28 -2.125 2.344 12.117 1.00 10.41 C ATOM 469 CZ TYR A 28 -1.239 1.348 12.451 1.00 63.05 C ATOM 470 OH TYR A 28 -0.312 1.568 13.445 1.00 53.23 O ATOM 0 H TYR A 28 -4.056 3.078 8.048 1.00 0.31 H new ATOM 0 HA TYR A 28 -2.714 0.460 7.691 1.00 33.10 H new ATOM 0 HB2 TYR A 28 -5.024 1.261 9.529 1.00 54.24 H new ATOM 0 HB3 TYR A 28 -4.429 -0.375 9.332 1.00 54.24 H new ATOM 0 HD1 TYR A 28 -2.208 -1.030 10.280 1.00 54.33 H new ATOM 0 HD2 TYR A 28 -3.746 2.913 10.870 1.00 34.21 H new ATOM 0 HE1 TYR A 28 -0.565 -0.640 12.055 1.00 22.31 H new ATOM 0 HE2 TYR A 28 -2.095 3.292 12.633 1.00 10.41 H new ATOM 0 HH TYR A 28 -0.428 2.471 13.806 1.00 53.23 H new ATOM 480 N LEU A 29 -4.522 -0.471 6.198 1.00 40.53 N ATOM 481 CA LEU A 29 -5.520 -1.033 5.257 1.00 10.31 C ATOM 482 C LEU A 29 -6.269 -2.221 5.887 1.00 22.22 C ATOM 483 O LEU A 29 -5.685 -3.001 6.651 1.00 72.30 O ATOM 484 CB LEU A 29 -4.817 -1.517 3.968 1.00 15.45 C ATOM 485 CG LEU A 29 -3.940 -0.466 3.236 1.00 13.22 C ATOM 486 CD1 LEU A 29 -3.356 -1.052 1.943 1.00 31.03 C ATOM 487 CD2 LEU A 29 -4.720 0.839 2.968 1.00 30.12 C ATOM 0 H LEU A 29 -3.679 -1.040 6.282 1.00 40.53 H new ATOM 0 HA LEU A 29 -6.236 -0.245 5.022 1.00 10.31 H new ATOM 0 HB2 LEU A 29 -4.190 -2.373 4.219 1.00 15.45 H new ATOM 0 HB3 LEU A 29 -5.579 -1.872 3.274 1.00 15.45 H new ATOM 0 HG LEU A 29 -3.109 -0.209 3.892 1.00 13.22 H new ATOM 0 HD11 LEU A 29 -2.745 -0.299 1.446 1.00 31.03 H new ATOM 0 HD12 LEU A 29 -2.740 -1.919 2.182 1.00 31.03 H new ATOM 0 HD13 LEU A 29 -4.168 -1.355 1.282 1.00 31.03 H new ATOM 0 HD21 LEU A 29 -4.073 1.550 2.454 1.00 30.12 H new ATOM 0 HD22 LEU A 29 -5.588 0.623 2.345 1.00 30.12 H new ATOM 0 HD23 LEU A 29 -5.050 1.267 3.915 1.00 30.12 H new ATOM 499 N SER A 30 -7.557 -2.359 5.546 1.00 73.05 N ATOM 500 CA SER A 30 -8.341 -3.576 5.858 1.00 61.32 C ATOM 501 C SER A 30 -8.084 -4.652 4.778 1.00 4.23 C ATOM 502 O SER A 30 -7.484 -4.356 3.740 1.00 12.03 O ATOM 503 CB SER A 30 -9.839 -3.229 5.951 1.00 4.21 C ATOM 504 OG SER A 30 -10.075 -2.271 6.967 1.00 11.52 O ATOM 0 H SER A 30 -8.087 -1.642 5.051 1.00 73.05 H new ATOM 0 HA SER A 30 -8.027 -3.975 6.822 1.00 61.32 H new ATOM 0 HB2 SER A 30 -10.187 -2.842 4.993 1.00 4.21 H new ATOM 0 HB3 SER A 30 -10.413 -4.132 6.157 1.00 4.21 H new ATOM 0 HG SER A 30 -11.032 -2.065 7.006 1.00 11.52 H new ATOM 510 N ALA A 31 -8.548 -5.894 5.020 1.00 21.03 N ATOM 511 CA ALA A 31 -8.343 -7.041 4.096 1.00 62.01 C ATOM 512 C ALA A 31 -8.919 -6.802 2.656 1.00 64.45 C ATOM 513 O ALA A 31 -8.224 -7.116 1.677 1.00 4.51 O ATOM 514 CB ALA A 31 -8.884 -8.345 4.725 1.00 42.15 C ATOM 0 H ALA A 31 -9.075 -6.136 5.859 1.00 21.03 H new ATOM 0 HA ALA A 31 -7.267 -7.142 3.957 1.00 62.01 H new ATOM 0 HB1 ALA A 31 -8.726 -9.174 4.036 1.00 42.15 H new ATOM 0 HB2 ALA A 31 -8.358 -8.544 5.659 1.00 42.15 H new ATOM 0 HB3 ALA A 31 -9.950 -8.238 4.925 1.00 42.15 H new ATOM 520 N PRO A 32 -10.179 -6.244 2.478 1.00 24.43 N ATOM 521 CA PRO A 32 -10.672 -5.829 1.135 1.00 73.42 C ATOM 522 C PRO A 32 -9.764 -4.772 0.458 1.00 41.43 C ATOM 523 O PRO A 32 -9.344 -4.939 -0.695 1.00 50.14 O ATOM 524 CB PRO A 32 -12.082 -5.239 1.429 1.00 73.50 C ATOM 525 CG PRO A 32 -12.502 -5.877 2.716 1.00 41.44 C ATOM 526 CD PRO A 32 -11.235 -6.040 3.519 1.00 13.02 C ATOM 0 HA PRO A 32 -10.684 -6.666 0.436 1.00 73.42 H new ATOM 0 HB2 PRO A 32 -12.046 -4.153 1.519 1.00 73.50 H new ATOM 0 HB3 PRO A 32 -12.782 -5.469 0.626 1.00 73.50 H new ATOM 0 HG2 PRO A 32 -13.224 -5.255 3.245 1.00 41.44 H new ATOM 0 HG3 PRO A 32 -12.981 -6.840 2.538 1.00 41.44 H new ATOM 0 HD2 PRO A 32 -11.031 -5.160 4.129 1.00 13.02 H new ATOM 0 HD3 PRO A 32 -11.298 -6.891 4.198 1.00 13.02 H new ATOM 534 N GLU A 33 -9.431 -3.714 1.221 1.00 53.42 N ATOM 535 CA GLU A 33 -8.684 -2.535 0.721 1.00 40.41 C ATOM 536 C GLU A 33 -7.278 -2.895 0.202 1.00 12.45 C ATOM 537 O GLU A 33 -6.849 -2.409 -0.849 1.00 31.02 O ATOM 538 CB GLU A 33 -8.552 -1.481 1.845 1.00 22.14 C ATOM 539 CG GLU A 33 -9.892 -1.006 2.420 1.00 53.40 C ATOM 540 CD GLU A 33 -9.723 0.176 3.373 1.00 32.30 C ATOM 541 OE1 GLU A 33 -9.525 -0.042 4.589 1.00 5.53 O ATOM 542 OE2 GLU A 33 -9.755 1.332 2.903 1.00 44.23 O ATOM 0 H GLU A 33 -9.673 -3.649 2.210 1.00 53.42 H new ATOM 0 HA GLU A 33 -9.253 -2.135 -0.118 1.00 40.41 H new ATOM 0 HB2 GLU A 33 -7.951 -1.900 2.652 1.00 22.14 H new ATOM 0 HB3 GLU A 33 -8.009 -0.619 1.458 1.00 22.14 H new ATOM 0 HG2 GLU A 33 -10.555 -0.721 1.604 1.00 53.40 H new ATOM 0 HG3 GLU A 33 -10.372 -1.830 2.947 1.00 53.40 H new ATOM 549 N ARG A 34 -6.581 -3.746 0.968 1.00 10.51 N ATOM 550 CA ARG A 34 -5.209 -4.179 0.659 1.00 71.54 C ATOM 551 C ARG A 34 -5.170 -5.108 -0.575 1.00 20.04 C ATOM 552 O ARG A 34 -4.248 -5.028 -1.387 1.00 44.55 O ATOM 553 CB ARG A 34 -4.603 -4.883 1.897 1.00 62.30 C ATOM 554 CG ARG A 34 -3.110 -5.236 1.760 1.00 13.42 C ATOM 555 CD ARG A 34 -2.535 -5.865 3.034 1.00 11.31 C ATOM 556 NE ARG A 34 -3.191 -7.140 3.376 1.00 5.04 N ATOM 557 CZ ARG A 34 -2.884 -7.904 4.404 1.00 63.33 C ATOM 558 NH1 ARG A 34 -1.919 -7.593 5.208 1.00 21.01 N ATOM 559 NH2 ARG A 34 -3.550 -8.989 4.617 1.00 22.23 N ATOM 0 H ARG A 34 -6.954 -4.156 1.824 1.00 10.51 H new ATOM 0 HA ARG A 34 -4.614 -3.299 0.415 1.00 71.54 H new ATOM 0 HB2 ARG A 34 -4.733 -4.239 2.766 1.00 62.30 H new ATOM 0 HB3 ARG A 34 -5.164 -5.797 2.091 1.00 62.30 H new ATOM 0 HG2 ARG A 34 -2.978 -5.926 0.927 1.00 13.42 H new ATOM 0 HG3 ARG A 34 -2.548 -4.334 1.519 1.00 13.42 H new ATOM 0 HD2 ARG A 34 -1.466 -6.033 2.903 1.00 11.31 H new ATOM 0 HD3 ARG A 34 -2.648 -5.167 3.864 1.00 11.31 H new ATOM 0 HE ARG A 34 -3.945 -7.457 2.766 1.00 5.04 H new ATOM 0 HH11 ARG A 34 -1.379 -6.742 5.052 1.00 21.01 H new ATOM 0 HH12 ARG A 34 -1.698 -8.199 5.998 1.00 21.01 H new ATOM 0 HH21 ARG A 34 -4.311 -9.252 3.990 1.00 22.23 H new ATOM 0 HH22 ARG A 34 -3.316 -9.584 5.412 1.00 22.23 H new ATOM 573 N ALA A 35 -6.196 -5.981 -0.699 1.00 14.22 N ATOM 574 CA ALA A 35 -6.364 -6.883 -1.860 1.00 0.31 C ATOM 575 C ALA A 35 -6.567 -6.098 -3.173 1.00 31.12 C ATOM 576 O ALA A 35 -5.942 -6.406 -4.194 1.00 21.25 O ATOM 577 CB ALA A 35 -7.544 -7.836 -1.616 1.00 24.42 C ATOM 0 H ALA A 35 -6.930 -6.079 0.003 1.00 14.22 H new ATOM 0 HA ALA A 35 -5.448 -7.463 -1.968 1.00 0.31 H new ATOM 0 HB1 ALA A 35 -7.662 -8.497 -2.475 1.00 24.42 H new ATOM 0 HB2 ALA A 35 -7.352 -8.432 -0.723 1.00 24.42 H new ATOM 0 HB3 ALA A 35 -8.457 -7.257 -1.476 1.00 24.42 H new ATOM 583 N HIS A 36 -7.449 -5.077 -3.127 1.00 55.33 N ATOM 584 CA HIS A 36 -7.716 -4.191 -4.281 1.00 5.41 C ATOM 585 C HIS A 36 -6.472 -3.357 -4.671 1.00 70.10 C ATOM 586 O HIS A 36 -6.110 -3.299 -5.845 1.00 14.43 O ATOM 587 CB HIS A 36 -8.934 -3.278 -3.998 1.00 43.21 C ATOM 588 CG HIS A 36 -10.265 -3.984 -4.118 1.00 20.40 C ATOM 589 ND1 HIS A 36 -10.829 -4.962 -3.373 1.00 23.05 N flip ATOM 590 CD2 HIS A 36 -11.174 -3.715 -5.119 1.00 50.24 C flip ATOM 591 CE1 HIS A 36 -12.039 -5.255 -3.933 1.00 14.02 C flip ATOM 592 NE2 HIS A 36 -12.224 -4.492 -4.982 1.00 4.23 N flip ATOM 0 H HIS A 36 -7.992 -4.844 -2.296 1.00 55.33 H new ATOM 0 HA HIS A 36 -7.953 -4.827 -5.134 1.00 5.41 H new ATOM 0 HB2 HIS A 36 -8.841 -2.865 -2.994 1.00 43.21 H new ATOM 0 HB3 HIS A 36 -8.915 -2.437 -4.691 1.00 43.21 H new ATOM 0 HD1 HIS A 36 -10.425 -5.400 -2.545 1.00 23.05 H new ATOM 0 HD2 HIS A 36 -11.043 -2.978 -5.897 1.00 50.24 H new ATOM 0 HE1 HIS A 36 -12.734 -5.998 -3.569 1.00 14.02 H new ATOM 601 N LEU A 37 -5.804 -2.748 -3.676 1.00 4.42 N ATOM 602 CA LEU A 37 -4.585 -1.931 -3.907 1.00 10.00 C ATOM 603 C LEU A 37 -3.430 -2.796 -4.480 1.00 2.42 C ATOM 604 O LEU A 37 -2.629 -2.328 -5.299 1.00 23.40 O ATOM 605 CB LEU A 37 -4.158 -1.237 -2.583 1.00 3.34 C ATOM 606 CG LEU A 37 -2.999 -0.190 -2.694 1.00 5.41 C ATOM 607 CD1 LEU A 37 -3.360 0.965 -3.649 1.00 63.02 C ATOM 608 CD2 LEU A 37 -2.601 0.352 -1.309 1.00 11.45 C ATOM 0 H LEU A 37 -6.084 -2.803 -2.697 1.00 4.42 H new ATOM 0 HA LEU A 37 -4.815 -1.165 -4.647 1.00 10.00 H new ATOM 0 HB2 LEU A 37 -5.031 -0.739 -2.160 1.00 3.34 H new ATOM 0 HB3 LEU A 37 -3.857 -2.008 -1.874 1.00 3.34 H new ATOM 0 HG LEU A 37 -2.139 -0.710 -3.116 1.00 5.41 H new ATOM 0 HD11 LEU A 37 -2.530 1.670 -3.698 1.00 63.02 H new ATOM 0 HD12 LEU A 37 -3.557 0.566 -4.644 1.00 63.02 H new ATOM 0 HD13 LEU A 37 -4.249 1.477 -3.281 1.00 63.02 H new ATOM 0 HD21 LEU A 37 -1.794 1.076 -1.420 1.00 11.45 H new ATOM 0 HD22 LEU A 37 -3.462 0.835 -0.846 1.00 11.45 H new ATOM 0 HD23 LEU A 37 -2.265 -0.471 -0.679 1.00 11.45 H new ATOM 620 N ALA A 38 -3.381 -4.069 -4.044 1.00 5.03 N ATOM 621 CA ALA A 38 -2.409 -5.057 -4.537 1.00 13.45 C ATOM 622 C ALA A 38 -2.630 -5.398 -6.030 1.00 71.21 C ATOM 623 O ALA A 38 -1.730 -5.210 -6.836 1.00 23.33 O ATOM 624 CB ALA A 38 -2.456 -6.327 -3.678 1.00 54.34 C ATOM 0 H ALA A 38 -4.017 -4.440 -3.338 1.00 5.03 H new ATOM 0 HA ALA A 38 -1.418 -4.610 -4.454 1.00 13.45 H new ATOM 0 HB1 ALA A 38 -1.731 -7.048 -4.055 1.00 54.34 H new ATOM 0 HB2 ALA A 38 -2.215 -6.077 -2.645 1.00 54.34 H new ATOM 0 HB3 ALA A 38 -3.455 -6.760 -3.723 1.00 54.34 H new ATOM 630 N LYS A 39 -3.845 -5.869 -6.396 1.00 55.45 N ATOM 631 CA LYS A 39 -4.148 -6.320 -7.785 1.00 54.44 C ATOM 632 C LYS A 39 -4.047 -5.172 -8.817 1.00 23.35 C ATOM 633 O LYS A 39 -3.515 -5.362 -9.917 1.00 23.35 O ATOM 634 CB LYS A 39 -5.547 -6.997 -7.860 1.00 30.34 C ATOM 635 CG LYS A 39 -6.727 -6.111 -7.391 1.00 74.43 C ATOM 636 CD LYS A 39 -8.103 -6.790 -7.550 1.00 44.15 C ATOM 637 CE LYS A 39 -8.497 -6.989 -9.024 1.00 33.24 C ATOM 638 NZ LYS A 39 -8.642 -5.692 -9.738 1.00 41.53 N ATOM 0 H LYS A 39 -4.634 -5.949 -5.754 1.00 55.45 H new ATOM 0 HA LYS A 39 -3.387 -7.055 -8.046 1.00 54.44 H new ATOM 0 HB2 LYS A 39 -5.730 -7.306 -8.889 1.00 30.34 H new ATOM 0 HB3 LYS A 39 -5.529 -7.903 -7.254 1.00 30.34 H new ATOM 0 HG2 LYS A 39 -6.579 -5.846 -6.344 1.00 74.43 H new ATOM 0 HG3 LYS A 39 -6.721 -5.181 -7.959 1.00 74.43 H new ATOM 0 HD2 LYS A 39 -8.087 -7.757 -7.048 1.00 44.15 H new ATOM 0 HD3 LYS A 39 -8.862 -6.186 -7.053 1.00 44.15 H new ATOM 0 HE2 LYS A 39 -7.742 -7.596 -9.523 1.00 33.24 H new ATOM 0 HE3 LYS A 39 -9.436 -7.540 -9.078 1.00 33.24 H new ATOM 0 HZ1 LYS A 39 -9.100 -5.851 -10.658 1.00 41.53 H new ATOM 0 HZ2 LYS A 39 -9.225 -5.046 -9.169 1.00 41.53 H new ATOM 0 HZ3 LYS A 39 -7.703 -5.271 -9.887 1.00 41.53 H new ATOM 652 N ASN A 40 -4.534 -3.976 -8.437 1.00 53.31 N ATOM 653 CA ASN A 40 -4.514 -2.773 -9.306 1.00 24.44 C ATOM 654 C ASN A 40 -3.072 -2.278 -9.579 1.00 25.44 C ATOM 655 O ASN A 40 -2.780 -1.774 -10.665 1.00 65.34 O ATOM 656 CB ASN A 40 -5.384 -1.649 -8.683 1.00 1.33 C ATOM 657 CG ASN A 40 -6.867 -2.033 -8.584 1.00 60.25 C ATOM 658 OD1 ASN A 40 -7.383 -2.806 -9.383 1.00 12.41 O ATOM 659 ND2 ASN A 40 -7.564 -1.508 -7.598 1.00 41.11 N ATOM 0 H ASN A 40 -4.953 -3.811 -7.522 1.00 53.31 H new ATOM 0 HA ASN A 40 -4.939 -3.051 -10.271 1.00 24.44 H new ATOM 0 HB2 ASN A 40 -5.007 -1.413 -7.688 1.00 1.33 H new ATOM 0 HB3 ASN A 40 -5.286 -0.745 -9.284 1.00 1.33 H new ATOM 0 HD21 ASN A 40 -8.551 -1.743 -7.489 1.00 41.11 H new ATOM 0 HD22 ASN A 40 -7.117 -0.867 -6.943 1.00 41.11 H new ATOM 666 N LEU A 41 -2.169 -2.450 -8.592 1.00 25.12 N ATOM 667 CA LEU A 41 -0.729 -2.110 -8.735 1.00 20.44 C ATOM 668 C LEU A 41 0.145 -3.374 -8.973 1.00 2.24 C ATOM 669 O LEU A 41 1.368 -3.296 -8.920 1.00 34.21 O ATOM 670 CB LEU A 41 -0.253 -1.321 -7.484 1.00 73.35 C ATOM 671 CG LEU A 41 -0.963 0.052 -7.232 1.00 23.44 C ATOM 672 CD1 LEU A 41 -0.415 0.738 -5.966 1.00 44.55 C ATOM 673 CD2 LEU A 41 -0.852 0.982 -8.465 1.00 23.35 C ATOM 0 H LEU A 41 -2.411 -2.826 -7.675 1.00 25.12 H new ATOM 0 HA LEU A 41 -0.611 -1.481 -9.617 1.00 20.44 H new ATOM 0 HB2 LEU A 41 -0.397 -1.950 -6.605 1.00 73.35 H new ATOM 0 HB3 LEU A 41 0.818 -1.143 -7.576 1.00 73.35 H new ATOM 0 HG LEU A 41 -2.021 -0.151 -7.069 1.00 23.44 H new ATOM 0 HD11 LEU A 41 -0.927 1.689 -5.817 1.00 44.55 H new ATOM 0 HD12 LEU A 41 -0.584 0.095 -5.102 1.00 44.55 H new ATOM 0 HD13 LEU A 41 0.654 0.916 -6.082 1.00 44.55 H new ATOM 0 HD21 LEU A 41 -1.355 1.926 -8.255 1.00 23.35 H new ATOM 0 HD22 LEU A 41 0.199 1.172 -8.684 1.00 23.35 H new ATOM 0 HD23 LEU A 41 -1.321 0.504 -9.325 1.00 23.35 H new ATOM 685 N LYS A 42 -0.505 -4.529 -9.262 1.00 42.24 N ATOM 686 CA LYS A 42 0.161 -5.828 -9.583 1.00 22.11 C ATOM 687 C LYS A 42 1.089 -6.360 -8.447 1.00 15.11 C ATOM 688 O LYS A 42 1.906 -7.254 -8.675 1.00 53.44 O ATOM 689 CB LYS A 42 0.921 -5.761 -10.949 1.00 73.03 C ATOM 690 CG LYS A 42 0.019 -5.583 -12.201 1.00 22.31 C ATOM 691 CD LYS A 42 -0.617 -4.177 -12.325 1.00 33.42 C ATOM 692 CE LYS A 42 -1.476 -3.998 -13.583 1.00 33.41 C ATOM 693 NZ LYS A 42 -2.009 -2.614 -13.685 1.00 44.50 N ATOM 0 H LYS A 42 -1.523 -4.591 -9.280 1.00 42.24 H new ATOM 0 HA LYS A 42 -0.647 -6.554 -9.672 1.00 22.11 H new ATOM 0 HB2 LYS A 42 1.630 -4.934 -10.912 1.00 73.03 H new ATOM 0 HB3 LYS A 42 1.503 -6.675 -11.068 1.00 73.03 H new ATOM 0 HG2 LYS A 42 0.611 -5.782 -13.094 1.00 22.31 H new ATOM 0 HG3 LYS A 42 -0.776 -6.329 -12.172 1.00 22.31 H new ATOM 0 HD2 LYS A 42 -1.232 -3.987 -11.446 1.00 33.42 H new ATOM 0 HD3 LYS A 42 0.175 -3.428 -12.327 1.00 33.42 H new ATOM 0 HE2 LYS A 42 -0.881 -4.226 -14.467 1.00 33.41 H new ATOM 0 HE3 LYS A 42 -2.303 -4.707 -13.564 1.00 33.41 H new ATOM 0 HZ1 LYS A 42 -2.851 -2.610 -14.296 1.00 44.50 H new ATOM 0 HZ2 LYS A 42 -2.267 -2.271 -12.738 1.00 44.50 H new ATOM 0 HZ3 LYS A 42 -1.283 -1.991 -14.093 1.00 44.50 H new ATOM 707 N LEU A 43 0.934 -5.824 -7.222 1.00 13.13 N ATOM 708 CA LEU A 43 1.631 -6.318 -6.007 1.00 12.42 C ATOM 709 C LEU A 43 0.822 -7.462 -5.351 1.00 52.31 C ATOM 710 O LEU A 43 -0.236 -7.860 -5.852 1.00 60.11 O ATOM 711 CB LEU A 43 1.822 -5.157 -4.990 1.00 4.10 C ATOM 712 CG LEU A 43 2.651 -3.937 -5.486 1.00 13.42 C ATOM 713 CD1 LEU A 43 2.702 -2.813 -4.425 1.00 40.23 C ATOM 714 CD2 LEU A 43 4.073 -4.359 -5.919 1.00 51.41 C ATOM 0 H LEU A 43 0.319 -5.031 -7.040 1.00 13.13 H new ATOM 0 HA LEU A 43 2.609 -6.700 -6.299 1.00 12.42 H new ATOM 0 HB2 LEU A 43 0.837 -4.801 -4.687 1.00 4.10 H new ATOM 0 HB3 LEU A 43 2.304 -5.559 -4.098 1.00 4.10 H new ATOM 0 HG LEU A 43 2.142 -3.537 -6.363 1.00 13.42 H new ATOM 0 HD11 LEU A 43 3.289 -1.978 -4.807 1.00 40.23 H new ATOM 0 HD12 LEU A 43 1.690 -2.474 -4.205 1.00 40.23 H new ATOM 0 HD13 LEU A 43 3.163 -3.194 -3.514 1.00 40.23 H new ATOM 0 HD21 LEU A 43 4.625 -3.483 -6.260 1.00 51.41 H new ATOM 0 HD22 LEU A 43 4.593 -4.808 -5.073 1.00 51.41 H new ATOM 0 HD23 LEU A 43 4.006 -5.084 -6.730 1.00 51.41 H new ATOM 726 N THR A 44 1.327 -7.991 -4.229 1.00 51.52 N ATOM 727 CA THR A 44 0.564 -8.924 -3.363 1.00 21.43 C ATOM 728 C THR A 44 0.213 -8.212 -2.046 1.00 3.14 C ATOM 729 O THR A 44 0.847 -7.211 -1.699 1.00 73.41 O ATOM 730 CB THR A 44 1.352 -10.238 -3.043 1.00 54.10 C ATOM 731 OG1 THR A 44 2.491 -9.955 -2.207 1.00 3.32 O ATOM 732 CG2 THR A 44 1.817 -10.953 -4.324 1.00 5.44 C ATOM 0 H THR A 44 2.268 -7.792 -3.890 1.00 51.52 H new ATOM 0 HA THR A 44 -0.336 -9.211 -3.907 1.00 21.43 H new ATOM 0 HB THR A 44 0.668 -10.901 -2.513 1.00 54.10 H new ATOM 0 HG1 THR A 44 2.971 -10.788 -2.016 1.00 3.32 H new ATOM 0 HG21 THR A 44 2.360 -11.860 -4.058 1.00 5.44 H new ATOM 0 HG22 THR A 44 0.950 -11.214 -4.930 1.00 5.44 H new ATOM 0 HG23 THR A 44 2.471 -10.292 -4.892 1.00 5.44 H new ATOM 740 N GLU A 45 -0.802 -8.728 -1.328 1.00 72.04 N ATOM 741 CA GLU A 45 -1.228 -8.186 -0.006 1.00 71.25 C ATOM 742 C GLU A 45 -0.047 -8.141 0.994 1.00 45.11 C ATOM 743 O GLU A 45 0.043 -7.233 1.818 1.00 0.01 O ATOM 744 CB GLU A 45 -2.402 -9.005 0.612 1.00 0.11 C ATOM 745 CG GLU A 45 -3.720 -9.010 -0.193 1.00 62.34 C ATOM 746 CD GLU A 45 -3.658 -9.863 -1.466 1.00 13.01 C ATOM 747 OE1 GLU A 45 -3.677 -11.100 -1.360 1.00 42.42 O ATOM 748 OE2 GLU A 45 -3.554 -9.306 -2.569 1.00 42.11 O ATOM 0 H GLU A 45 -1.353 -9.528 -1.638 1.00 72.04 H new ATOM 0 HA GLU A 45 -1.577 -7.170 -0.190 1.00 71.25 H new ATOM 0 HB2 GLU A 45 -2.073 -10.036 0.738 1.00 0.11 H new ATOM 0 HB3 GLU A 45 -2.609 -8.612 1.607 1.00 0.11 H new ATOM 0 HG2 GLU A 45 -4.524 -9.380 0.444 1.00 62.34 H new ATOM 0 HG3 GLU A 45 -3.974 -7.985 -0.464 1.00 62.34 H new ATOM 755 N THR A 46 0.851 -9.140 0.898 1.00 74.02 N ATOM 756 CA THR A 46 2.088 -9.199 1.696 1.00 32.21 C ATOM 757 C THR A 46 3.010 -7.997 1.382 1.00 4.35 C ATOM 758 O THR A 46 3.403 -7.279 2.292 1.00 54.45 O ATOM 759 CB THR A 46 2.856 -10.546 1.447 1.00 43.13 C ATOM 760 OG1 THR A 46 2.003 -11.663 1.786 1.00 41.43 O ATOM 761 CG2 THR A 46 4.157 -10.640 2.270 1.00 50.41 C ATOM 0 H THR A 46 0.738 -9.930 0.263 1.00 74.02 H new ATOM 0 HA THR A 46 1.803 -9.152 2.747 1.00 32.21 H new ATOM 0 HB THR A 46 3.124 -10.574 0.391 1.00 43.13 H new ATOM 0 HG1 THR A 46 2.484 -12.502 1.628 1.00 41.43 H new ATOM 0 HG21 THR A 46 4.651 -11.589 2.063 1.00 50.41 H new ATOM 0 HG22 THR A 46 4.820 -9.819 1.998 1.00 50.41 H new ATOM 0 HG23 THR A 46 3.921 -10.578 3.332 1.00 50.41 H new ATOM 769 N GLN A 47 3.303 -7.770 0.082 1.00 11.11 N ATOM 770 CA GLN A 47 4.211 -6.685 -0.386 1.00 14.43 C ATOM 771 C GLN A 47 3.687 -5.277 -0.010 1.00 70.04 C ATOM 772 O GLN A 47 4.455 -4.419 0.432 1.00 74.30 O ATOM 773 CB GLN A 47 4.391 -6.776 -1.922 1.00 34.51 C ATOM 774 CG GLN A 47 5.028 -8.089 -2.422 1.00 31.13 C ATOM 775 CD GLN A 47 5.005 -8.244 -3.948 1.00 14.33 C ATOM 776 OE1 GLN A 47 5.157 -7.160 -4.680 1.00 35.41 O flip ATOM 777 NE2 GLN A 47 4.882 -9.346 -4.468 1.00 55.21 N flip ATOM 0 H GLN A 47 2.919 -8.332 -0.678 1.00 11.11 H new ATOM 0 HA GLN A 47 5.169 -6.826 0.115 1.00 14.43 H new ATOM 0 HB2 GLN A 47 3.416 -6.658 -2.396 1.00 34.51 H new ATOM 0 HB3 GLN A 47 5.009 -5.940 -2.251 1.00 34.51 H new ATOM 0 HG2 GLN A 47 6.061 -8.136 -2.077 1.00 31.13 H new ATOM 0 HG3 GLN A 47 4.503 -8.932 -1.972 1.00 31.13 H new ATOM 0 HE21 GLN A 47 4.765 -10.175 -3.885 1.00 55.21 H new ATOM 0 HE22 GLN A 47 4.896 -9.435 -5.484 1.00 55.21 H new ATOM 786 N VAL A 48 2.376 -5.056 -0.231 1.00 1.40 N ATOM 787 CA VAL A 48 1.681 -3.811 0.165 1.00 20.44 C ATOM 788 C VAL A 48 1.747 -3.594 1.700 1.00 72.33 C ATOM 789 O VAL A 48 2.006 -2.483 2.164 1.00 31.55 O ATOM 790 CB VAL A 48 0.175 -3.825 -0.316 1.00 53.35 C ATOM 791 CG1 VAL A 48 -0.583 -2.551 0.126 1.00 63.12 C ATOM 792 CG2 VAL A 48 0.086 -4.000 -1.850 1.00 53.32 C ATOM 0 H VAL A 48 1.767 -5.734 -0.689 1.00 1.40 H new ATOM 0 HA VAL A 48 2.195 -2.982 -0.322 1.00 20.44 H new ATOM 0 HB VAL A 48 -0.306 -4.679 0.161 1.00 53.35 H new ATOM 0 HG11 VAL A 48 -1.614 -2.601 -0.225 1.00 63.12 H new ATOM 0 HG12 VAL A 48 -0.573 -2.480 1.214 1.00 63.12 H new ATOM 0 HG13 VAL A 48 -0.097 -1.673 -0.299 1.00 63.12 H new ATOM 0 HG21 VAL A 48 -0.960 -4.006 -2.155 1.00 53.32 H new ATOM 0 HG22 VAL A 48 0.602 -3.175 -2.341 1.00 53.32 H new ATOM 0 HG23 VAL A 48 0.553 -4.942 -2.136 1.00 53.32 H new ATOM 802 N LYS A 49 1.533 -4.685 2.471 1.00 63.40 N ATOM 803 CA LYS A 49 1.639 -4.664 3.951 1.00 24.24 C ATOM 804 C LYS A 49 3.064 -4.272 4.412 1.00 21.42 C ATOM 805 O LYS A 49 3.215 -3.500 5.353 1.00 3.23 O ATOM 806 CB LYS A 49 1.274 -6.049 4.536 1.00 2.04 C ATOM 807 CG LYS A 49 1.316 -6.123 6.081 1.00 73.25 C ATOM 808 CD LYS A 49 1.185 -7.566 6.619 1.00 12.31 C ATOM 809 CE LYS A 49 2.363 -8.463 6.198 1.00 64.31 C ATOM 810 NZ LYS A 49 2.268 -9.814 6.803 1.00 33.30 N ATOM 0 H LYS A 49 1.284 -5.598 2.090 1.00 63.40 H new ATOM 0 HA LYS A 49 0.938 -3.914 4.318 1.00 24.24 H new ATOM 0 HB2 LYS A 49 0.273 -6.320 4.199 1.00 2.04 H new ATOM 0 HB3 LYS A 49 1.959 -6.793 4.130 1.00 2.04 H new ATOM 0 HG2 LYS A 49 2.253 -5.693 6.435 1.00 73.25 H new ATOM 0 HG3 LYS A 49 0.511 -5.514 6.491 1.00 73.25 H new ATOM 0 HD2 LYS A 49 1.123 -7.540 7.707 1.00 12.31 H new ATOM 0 HD3 LYS A 49 0.254 -8.002 6.257 1.00 12.31 H new ATOM 0 HE2 LYS A 49 2.383 -8.551 5.112 1.00 64.31 H new ATOM 0 HE3 LYS A 49 3.301 -7.996 6.497 1.00 64.31 H new ATOM 0 HZ1 LYS A 49 3.078 -10.389 6.497 1.00 33.30 H new ATOM 0 HZ2 LYS A 49 2.274 -9.731 7.840 1.00 33.30 H new ATOM 0 HZ3 LYS A 49 1.385 -10.270 6.497 1.00 33.30 H new ATOM 824 N ILE A 50 4.091 -4.831 3.734 1.00 50.35 N ATOM 825 CA ILE A 50 5.512 -4.541 4.013 1.00 61.12 C ATOM 826 C ILE A 50 5.821 -3.049 3.757 1.00 62.35 C ATOM 827 O ILE A 50 6.470 -2.403 4.581 1.00 53.12 O ATOM 828 CB ILE A 50 6.465 -5.452 3.139 1.00 14.30 C ATOM 829 CG1 ILE A 50 6.263 -6.961 3.494 1.00 63.30 C ATOM 830 CG2 ILE A 50 7.959 -5.047 3.292 1.00 11.22 C ATOM 831 CD1 ILE A 50 7.002 -7.933 2.587 1.00 15.14 C ATOM 0 H ILE A 50 3.955 -5.499 2.975 1.00 50.35 H new ATOM 0 HA ILE A 50 5.697 -4.765 5.064 1.00 61.12 H new ATOM 0 HB ILE A 50 6.193 -5.299 2.095 1.00 14.30 H new ATOM 0 HG12 ILE A 50 6.589 -7.125 4.521 1.00 63.30 H new ATOM 0 HG13 ILE A 50 5.198 -7.189 3.457 1.00 63.30 H new ATOM 0 HG21 ILE A 50 8.578 -5.698 2.675 1.00 11.22 H new ATOM 0 HG22 ILE A 50 8.090 -4.013 2.973 1.00 11.22 H new ATOM 0 HG23 ILE A 50 8.258 -5.145 4.336 1.00 11.22 H new ATOM 0 HD11 ILE A 50 6.802 -8.955 2.909 1.00 15.14 H new ATOM 0 HD12 ILE A 50 6.661 -7.803 1.560 1.00 15.14 H new ATOM 0 HD13 ILE A 50 8.073 -7.738 2.641 1.00 15.14 H new ATOM 843 N TRP A 51 5.330 -2.514 2.618 1.00 22.43 N ATOM 844 CA TRP A 51 5.497 -1.091 2.251 1.00 13.25 C ATOM 845 C TRP A 51 4.904 -0.176 3.348 1.00 51.10 C ATOM 846 O TRP A 51 5.609 0.668 3.900 1.00 13.44 O ATOM 847 CB TRP A 51 4.828 -0.803 0.872 1.00 15.45 C ATOM 848 CG TRP A 51 5.134 0.579 0.301 1.00 1.42 C ATOM 849 CD1 TRP A 51 6.133 0.906 -0.575 1.00 64.24 C ATOM 850 CD2 TRP A 51 4.444 1.808 0.580 1.00 52.22 C ATOM 851 NE1 TRP A 51 6.098 2.245 -0.857 1.00 21.13 N ATOM 852 CE2 TRP A 51 5.075 2.819 -0.155 1.00 13.10 C ATOM 853 CE3 TRP A 51 3.360 2.146 1.385 1.00 30.34 C ATOM 854 CZ2 TRP A 51 4.652 4.144 -0.108 1.00 3.11 C ATOM 855 CZ3 TRP A 51 2.938 3.453 1.437 1.00 0.22 C ATOM 856 CH2 TRP A 51 3.583 4.441 0.695 1.00 73.14 C ATOM 0 H TRP A 51 4.808 -3.055 1.929 1.00 22.43 H new ATOM 0 HA TRP A 51 6.562 -0.877 2.167 1.00 13.25 H new ATOM 0 HB2 TRP A 51 5.155 -1.559 0.158 1.00 15.45 H new ATOM 0 HB3 TRP A 51 3.748 -0.909 0.976 1.00 15.45 H new ATOM 0 HD1 TRP A 51 6.847 0.207 -0.985 1.00 64.24 H new ATOM 0 HE1 TRP A 51 6.732 2.735 -1.488 1.00 21.13 H new ATOM 0 HE3 TRP A 51 2.855 1.387 1.964 1.00 30.34 H new ATOM 0 HZ2 TRP A 51 5.149 4.911 -0.684 1.00 3.11 H new ATOM 0 HZ3 TRP A 51 2.097 3.718 2.060 1.00 0.22 H new ATOM 0 HH2 TRP A 51 3.233 5.461 0.754 1.00 73.14 H new ATOM 867 N PHE A 52 3.604 -0.374 3.649 1.00 72.23 N ATOM 868 CA PHE A 52 2.878 0.368 4.710 1.00 55.43 C ATOM 869 C PHE A 52 3.556 0.241 6.102 1.00 11.33 C ATOM 870 O PHE A 52 3.613 1.219 6.853 1.00 43.54 O ATOM 871 CB PHE A 52 1.382 -0.086 4.755 1.00 44.53 C ATOM 872 CG PHE A 52 0.490 0.622 3.722 1.00 63.23 C ATOM 873 CD1 PHE A 52 0.601 0.355 2.356 1.00 25.02 C ATOM 874 CD2 PHE A 52 -0.443 1.584 4.119 1.00 53.41 C ATOM 875 CE1 PHE A 52 -0.184 1.019 1.429 1.00 63.12 C ATOM 876 CE2 PHE A 52 -1.231 2.244 3.192 1.00 14.12 C ATOM 877 CZ PHE A 52 -1.099 1.964 1.846 1.00 1.22 C ATOM 0 H PHE A 52 3.022 -1.056 3.162 1.00 72.23 H new ATOM 0 HA PHE A 52 2.916 1.427 4.455 1.00 55.43 H new ATOM 0 HB2 PHE A 52 1.333 -1.162 4.588 1.00 44.53 H new ATOM 0 HB3 PHE A 52 0.985 0.100 5.753 1.00 44.53 H new ATOM 0 HD1 PHE A 52 1.312 -0.383 2.016 1.00 25.02 H new ATOM 0 HD2 PHE A 52 -0.551 1.817 5.168 1.00 53.41 H new ATOM 0 HE1 PHE A 52 -0.080 0.797 0.377 1.00 63.12 H new ATOM 0 HE2 PHE A 52 -1.950 2.979 3.522 1.00 14.12 H new ATOM 0 HZ PHE A 52 -1.710 2.483 1.122 1.00 1.22 H new ATOM 887 N GLN A 53 4.090 -0.959 6.421 1.00 1.12 N ATOM 888 CA GLN A 53 4.797 -1.227 7.696 1.00 40.53 C ATOM 889 C GLN A 53 6.090 -0.386 7.809 1.00 30.42 C ATOM 890 O GLN A 53 6.268 0.355 8.781 1.00 41.41 O ATOM 891 CB GLN A 53 5.127 -2.742 7.844 1.00 14.45 C ATOM 892 CG GLN A 53 5.890 -3.109 9.138 1.00 11.14 C ATOM 893 CD GLN A 53 6.174 -4.605 9.276 1.00 3.11 C ATOM 894 OE1 GLN A 53 5.385 -5.348 9.841 1.00 32.12 O ATOM 895 NE2 GLN A 53 7.289 -5.062 8.744 1.00 10.11 N ATOM 0 H GLN A 53 4.044 -1.769 5.803 1.00 1.12 H new ATOM 0 HA GLN A 53 4.128 -0.936 8.506 1.00 40.53 H new ATOM 0 HB2 GLN A 53 4.196 -3.308 7.813 1.00 14.45 H new ATOM 0 HB3 GLN A 53 5.720 -3.057 6.986 1.00 14.45 H new ATOM 0 HG2 GLN A 53 6.834 -2.565 9.160 1.00 11.14 H new ATOM 0 HG3 GLN A 53 5.310 -2.777 9.999 1.00 11.14 H new ATOM 0 HE21 GLN A 53 7.931 -4.422 8.278 1.00 10.11 H new ATOM 0 HE22 GLN A 53 7.510 -6.056 8.798 1.00 10.11 H new ATOM 904 N ASN A 54 6.968 -0.500 6.791 1.00 51.31 N ATOM 905 CA ASN A 54 8.250 0.238 6.730 1.00 72.21 C ATOM 906 C ASN A 54 8.038 1.765 6.709 1.00 31.12 C ATOM 907 O ASN A 54 8.772 2.488 7.364 1.00 14.13 O ATOM 908 CB ASN A 54 9.098 -0.199 5.501 1.00 14.44 C ATOM 909 CG ASN A 54 9.846 -1.518 5.725 1.00 70.42 C ATOM 910 OD1 ASN A 54 10.957 -1.527 6.237 1.00 70.22 O ATOM 911 ND2 ASN A 54 9.273 -2.627 5.317 1.00 70.35 N ATOM 0 H ASN A 54 6.809 -1.107 5.987 1.00 51.31 H new ATOM 0 HA ASN A 54 8.796 -0.014 7.639 1.00 72.21 H new ATOM 0 HB2 ASN A 54 8.445 -0.301 4.634 1.00 14.44 H new ATOM 0 HB3 ASN A 54 9.818 0.585 5.267 1.00 14.44 H new ATOM 0 HD21 ASN A 54 9.755 -3.519 5.424 1.00 70.35 H new ATOM 0 HD22 ASN A 54 8.346 -2.596 4.893 1.00 70.35 H new ATOM 918 N ARG A 55 7.033 2.237 5.958 1.00 20.45 N ATOM 919 CA ARG A 55 6.695 3.678 5.879 1.00 44.44 C ATOM 920 C ARG A 55 6.312 4.273 7.254 1.00 1.42 C ATOM 921 O ARG A 55 6.794 5.349 7.614 1.00 54.25 O ATOM 922 CB ARG A 55 5.587 3.928 4.806 1.00 44.45 C ATOM 923 CG ARG A 55 6.131 4.383 3.435 1.00 2.20 C ATOM 924 CD ARG A 55 7.145 3.397 2.817 1.00 74.14 C ATOM 925 NE ARG A 55 7.772 3.940 1.605 1.00 71.11 N ATOM 926 CZ ARG A 55 8.652 3.314 0.859 1.00 3.50 C ATOM 927 NH1 ARG A 55 9.034 2.102 1.130 1.00 33.43 N ATOM 928 NH2 ARG A 55 9.134 3.911 -0.176 1.00 73.25 N ATOM 0 H ARG A 55 6.431 1.641 5.389 1.00 20.45 H new ATOM 0 HA ARG A 55 7.595 4.206 5.563 1.00 44.44 H new ATOM 0 HB2 ARG A 55 5.013 3.011 4.671 1.00 44.45 H new ATOM 0 HB3 ARG A 55 4.897 4.684 5.181 1.00 44.45 H new ATOM 0 HG2 ARG A 55 5.296 4.512 2.746 1.00 2.20 H new ATOM 0 HG3 ARG A 55 6.606 5.358 3.547 1.00 2.20 H new ATOM 0 HD2 ARG A 55 7.917 3.163 3.551 1.00 74.14 H new ATOM 0 HD3 ARG A 55 6.640 2.461 2.576 1.00 74.14 H new ATOM 0 HE ARG A 55 7.501 4.881 1.319 1.00 71.11 H new ATOM 0 HH11 ARG A 55 8.648 1.615 1.939 1.00 33.43 H new ATOM 0 HH12 ARG A 55 9.719 1.638 0.534 1.00 33.43 H new ATOM 0 HH21 ARG A 55 8.831 4.857 -0.406 1.00 73.25 H new ATOM 0 HH22 ARG A 55 9.819 3.437 -0.765 1.00 73.25 H new ATOM 942 N ARG A 56 5.480 3.551 8.033 1.00 64.32 N ATOM 943 CA ARG A 56 5.143 3.963 9.419 1.00 40.41 C ATOM 944 C ARG A 56 6.369 3.803 10.355 1.00 50.22 C ATOM 945 O ARG A 56 6.501 4.509 11.352 1.00 72.33 O ATOM 946 CB ARG A 56 3.950 3.133 9.965 1.00 41.11 C ATOM 947 CG ARG A 56 2.646 3.269 9.155 1.00 14.11 C ATOM 948 CD ARG A 56 1.507 2.389 9.699 1.00 55.13 C ATOM 949 NE ARG A 56 1.893 0.965 9.791 1.00 43.23 N ATOM 950 CZ ARG A 56 1.424 -0.016 9.047 1.00 71.30 C ATOM 951 NH1 ARG A 56 0.581 0.193 8.093 1.00 51.53 N ATOM 952 NH2 ARG A 56 1.807 -1.220 9.271 1.00 52.23 N ATOM 0 H ARG A 56 5.030 2.686 7.733 1.00 64.32 H new ATOM 0 HA ARG A 56 4.857 5.014 9.394 1.00 40.41 H new ATOM 0 HB2 ARG A 56 4.238 2.082 9.990 1.00 41.11 H new ATOM 0 HB3 ARG A 56 3.756 3.435 10.994 1.00 41.11 H new ATOM 0 HG2 ARG A 56 2.327 4.311 9.162 1.00 14.11 H new ATOM 0 HG3 ARG A 56 2.840 3.002 8.116 1.00 14.11 H new ATOM 0 HD2 ARG A 56 1.213 2.748 10.685 1.00 55.13 H new ATOM 0 HD3 ARG A 56 0.635 2.486 9.052 1.00 55.13 H new ATOM 0 HE ARG A 56 2.587 0.719 10.496 1.00 43.23 H new ATOM 0 HH11 ARG A 56 0.258 1.140 7.896 1.00 51.53 H new ATOM 0 HH12 ARG A 56 0.237 -0.589 7.536 1.00 51.53 H new ATOM 0 HH21 ARG A 56 2.471 -1.413 10.021 1.00 52.23 H new ATOM 0 HH22 ARG A 56 1.448 -1.984 8.699 1.00 52.23 H new