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= -0.663 USER MOD Set 1.2: A 47 GLN : amide:sc= 0.123 K(o=-0.54,f=-3.4!) USER MOD Set 2.1: A 36 HIS : no HD1:sc= -0.0643 X(o=-0.084,f=-0.51) USER MOD Set 2.2: A 40 ASN : amide:sc= -0.0198 K(o=-0.084,f=-1.8) USER MOD Set 3.1: A 24 SER OG : rot -86:sc= 0.362 USER MOD Set 3.2: A 25 HIS :FLIP no HE2:sc= 0.0533 F(o=-0.4,f=0.42) USER MOD Single : A 12 SER OG : rot 31:sc= 0.0938 USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 GLN :FLIP amide:sc= 0.618 F(o=-2.5!,f=0.62) USER MOD Single : A 22 LYS NZ :NH3+ -170:sc= 0.726 (180deg=0.65) USER MOD Single : A 26 GLN :FLIP amide:sc= -0.566 F(o=-1.2,f=-0.57) USER MOD Single : A 27 LYS NZ :NH3+ 167:sc= 0.683 (180deg=0.463) 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 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ -172:sc= 0.174 (180deg=0.147) 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= -0.291 X(o=-0.29,f=0) USER MOD Single : A 54 ASN : amide:sc= -0.022 X(o=-0.022,f=-0.46) USER MOD ----------------------------------------------------------------- ATOM 181 N SER A 12 7.847 0.514 -8.247 1.00 62.52 N ATOM 182 CA SER A 12 8.165 1.480 -9.325 1.00 55.22 C ATOM 183 C SER A 12 7.845 2.922 -8.863 1.00 44.02 C ATOM 184 O SER A 12 7.148 3.099 -7.872 1.00 54.51 O ATOM 185 CB SER A 12 7.361 1.129 -10.600 1.00 53.24 C ATOM 186 OG SER A 12 7.560 -0.223 -10.993 1.00 43.44 O ATOM 0 HA SER A 12 9.229 1.420 -9.554 1.00 55.22 H new ATOM 0 HB2 SER A 12 6.300 1.303 -10.420 1.00 53.24 H new ATOM 0 HB3 SER A 12 7.660 1.792 -11.412 1.00 53.24 H new ATOM 0 HG SER A 12 7.725 -0.773 -10.199 1.00 43.44 H new ATOM 192 N HIS A 13 8.331 3.943 -9.599 1.00 25.31 N ATOM 193 CA HIS A 13 8.213 5.371 -9.198 1.00 52.21 C ATOM 194 C HIS A 13 6.730 5.810 -8.987 1.00 3.24 C ATOM 195 O HIS A 13 6.347 6.186 -7.875 1.00 65.10 O ATOM 196 CB HIS A 13 8.921 6.273 -10.247 1.00 63.34 C ATOM 197 CG HIS A 13 8.975 7.740 -9.883 1.00 43.25 C ATOM 198 ND1 HIS A 13 10.013 8.298 -9.169 1.00 20.33 N ATOM 199 CD2 HIS A 13 8.109 8.759 -10.120 1.00 15.53 C ATOM 200 CE1 HIS A 13 9.784 9.578 -8.982 1.00 54.05 C ATOM 201 NE2 HIS A 13 8.639 9.880 -9.549 1.00 73.51 N ATOM 0 H HIS A 13 8.816 3.807 -10.486 1.00 25.31 H new ATOM 0 HA HIS A 13 8.708 5.488 -8.234 1.00 52.21 H new ATOM 0 HB2 HIS A 13 9.939 5.910 -10.391 1.00 63.34 H new ATOM 0 HB3 HIS A 13 8.407 6.168 -11.203 1.00 63.34 H new ATOM 0 HD2 HIS A 13 7.176 8.695 -10.659 1.00 15.53 H new ATOM 0 HE1 HIS A 13 10.428 10.265 -8.452 1.00 54.05 H new ATOM 0 HE2 HIS A 13 8.213 10.806 -9.561 1.00 73.51 H new ATOM 210 N THR A 14 5.910 5.730 -10.056 1.00 34.50 N ATOM 211 CA THR A 14 4.461 6.072 -10.005 1.00 63.41 C ATOM 212 C THR A 14 3.665 5.083 -9.113 1.00 44.43 C ATOM 213 O THR A 14 2.678 5.468 -8.479 1.00 74.21 O ATOM 214 CB THR A 14 3.843 6.129 -11.447 1.00 72.25 C ATOM 215 OG1 THR A 14 4.549 7.115 -12.220 1.00 62.31 O ATOM 216 CG2 THR A 14 2.336 6.466 -11.451 1.00 72.20 C ATOM 0 H THR A 14 6.226 5.429 -10.978 1.00 34.50 H new ATOM 0 HA THR A 14 4.382 7.062 -9.555 1.00 63.41 H new ATOM 0 HB THR A 14 3.948 5.135 -11.881 1.00 72.25 H new ATOM 0 HG1 THR A 14 4.170 7.156 -13.123 1.00 62.31 H new ATOM 0 HG21 THR A 14 1.971 6.490 -12.478 1.00 72.20 H new ATOM 0 HG22 THR A 14 1.792 5.706 -10.890 1.00 72.20 H new ATOM 0 HG23 THR A 14 2.180 7.440 -10.988 1.00 72.20 H new ATOM 224 N GLN A 15 4.129 3.824 -9.055 1.00 51.30 N ATOM 225 CA GLN A 15 3.528 2.776 -8.203 1.00 50.55 C ATOM 226 C GLN A 15 3.614 3.149 -6.695 1.00 3.45 C ATOM 227 O GLN A 15 2.643 2.984 -5.953 1.00 31.31 O ATOM 228 CB GLN A 15 4.236 1.427 -8.488 1.00 44.14 C ATOM 229 CG GLN A 15 3.630 0.199 -7.783 1.00 64.13 C ATOM 230 CD GLN A 15 4.310 -1.117 -8.175 1.00 45.42 C ATOM 231 OE1 GLN A 15 3.573 -2.187 -8.208 1.00 11.24 O flip ATOM 232 NE2 GLN A 15 5.493 -1.165 -8.469 1.00 61.41 N flip ATOM 0 H GLN A 15 4.931 3.501 -9.596 1.00 51.30 H new ATOM 0 HA GLN A 15 2.469 2.686 -8.444 1.00 50.55 H new ATOM 0 HB2 GLN A 15 4.223 1.250 -9.563 1.00 44.14 H new ATOM 0 HB3 GLN A 15 5.281 1.515 -8.192 1.00 44.14 H new ATOM 0 HG2 GLN A 15 3.706 0.333 -6.704 1.00 64.13 H new ATOM 0 HG3 GLN A 15 2.568 0.138 -8.022 1.00 64.13 H new ATOM 0 HE21 GLN A 15 6.061 -0.318 -8.439 1.00 61.41 H new ATOM 0 HE22 GLN A 15 5.914 -2.052 -8.745 1.00 61.41 H new ATOM 241 N VAL A 16 4.790 3.667 -6.273 1.00 23.11 N ATOM 242 CA VAL A 16 5.006 4.209 -4.911 1.00 71.20 C ATOM 243 C VAL A 16 4.137 5.458 -4.664 1.00 52.44 C ATOM 244 O VAL A 16 3.606 5.612 -3.572 1.00 32.14 O ATOM 245 CB VAL A 16 6.529 4.545 -4.639 1.00 43.20 C ATOM 246 CG1 VAL A 16 6.746 5.284 -3.288 1.00 1.33 C ATOM 247 CG2 VAL A 16 7.385 3.260 -4.690 1.00 54.44 C ATOM 0 H VAL A 16 5.617 3.721 -6.868 1.00 23.11 H new ATOM 0 HA VAL A 16 4.706 3.428 -4.213 1.00 71.20 H new ATOM 0 HB VAL A 16 6.849 5.223 -5.430 1.00 43.20 H new ATOM 0 HG11 VAL A 16 7.808 5.490 -3.152 1.00 1.33 H new ATOM 0 HG12 VAL A 16 6.192 6.223 -3.294 1.00 1.33 H new ATOM 0 HG13 VAL A 16 6.390 4.658 -2.470 1.00 1.33 H new ATOM 0 HG21 VAL A 16 8.429 3.510 -4.501 1.00 54.44 H new ATOM 0 HG22 VAL A 16 7.036 2.560 -3.931 1.00 54.44 H new ATOM 0 HG23 VAL A 16 7.295 2.801 -5.675 1.00 54.44 H new ATOM 257 N ILE A 17 3.988 6.332 -5.691 1.00 72.40 N ATOM 258 CA ILE A 17 3.105 7.528 -5.609 1.00 63.10 C ATOM 259 C ILE A 17 1.657 7.113 -5.232 1.00 44.22 C ATOM 260 O ILE A 17 1.062 7.693 -4.328 1.00 20.21 O ATOM 261 CB ILE A 17 3.100 8.353 -6.963 1.00 0.32 C ATOM 262 CG1 ILE A 17 4.532 8.884 -7.298 1.00 71.23 C ATOM 263 CG2 ILE A 17 2.074 9.520 -6.926 1.00 51.21 C ATOM 264 CD1 ILE A 17 4.648 9.622 -8.631 1.00 54.03 C ATOM 0 H ILE A 17 4.467 6.233 -6.586 1.00 72.40 H new ATOM 0 HA ILE A 17 3.507 8.173 -4.828 1.00 63.10 H new ATOM 0 HB ILE A 17 2.791 7.672 -7.756 1.00 0.32 H new ATOM 0 HG12 ILE A 17 4.852 9.554 -6.499 1.00 71.23 H new ATOM 0 HG13 ILE A 17 5.224 8.042 -7.304 1.00 71.23 H new ATOM 0 HG21 ILE A 17 2.103 10.060 -7.873 1.00 51.21 H new ATOM 0 HG22 ILE A 17 1.073 9.119 -6.767 1.00 51.21 H new ATOM 0 HG23 ILE A 17 2.326 10.200 -6.113 1.00 51.21 H new ATOM 0 HD11 ILE A 17 5.677 9.952 -8.776 1.00 54.03 H new ATOM 0 HD12 ILE A 17 4.364 8.953 -9.443 1.00 54.03 H new ATOM 0 HD13 ILE A 17 3.986 10.488 -8.626 1.00 54.03 H new ATOM 276 N GLU A 18 1.145 6.059 -5.899 1.00 3.43 N ATOM 277 CA GLU A 18 -0.195 5.486 -5.628 1.00 4.44 C ATOM 278 C GLU A 18 -0.300 4.926 -4.185 1.00 33.43 C ATOM 279 O GLU A 18 -1.293 5.161 -3.485 1.00 71.53 O ATOM 280 CB GLU A 18 -0.495 4.366 -6.652 1.00 60.44 C ATOM 281 CG GLU A 18 -0.512 4.821 -8.129 1.00 4.13 C ATOM 282 CD GLU A 18 -1.690 5.743 -8.473 1.00 13.10 C ATOM 283 OE1 GLU A 18 -1.578 6.970 -8.290 1.00 45.14 O ATOM 284 OE2 GLU A 18 -2.741 5.239 -8.926 1.00 4.30 O ATOM 0 H GLU A 18 1.649 5.578 -6.644 1.00 3.43 H new ATOM 0 HA GLU A 18 -0.930 6.285 -5.726 1.00 4.44 H new ATOM 0 HB2 GLU A 18 0.252 3.580 -6.538 1.00 60.44 H new ATOM 0 HB3 GLU A 18 -1.462 3.924 -6.412 1.00 60.44 H new ATOM 0 HG2 GLU A 18 0.421 5.338 -8.352 1.00 4.13 H new ATOM 0 HG3 GLU A 18 -0.550 3.941 -8.771 1.00 4.13 H new ATOM 291 N LEU A 19 0.741 4.185 -3.759 1.00 25.52 N ATOM 292 CA LEU A 19 0.861 3.658 -2.380 1.00 4.22 C ATOM 293 C LEU A 19 0.831 4.805 -1.328 1.00 54.31 C ATOM 294 O LEU A 19 0.213 4.664 -0.276 1.00 61.04 O ATOM 295 CB LEU A 19 2.176 2.844 -2.253 1.00 2.10 C ATOM 296 CG LEU A 19 2.219 1.462 -2.972 1.00 34.35 C ATOM 297 CD1 LEU A 19 3.663 0.959 -3.138 1.00 13.10 C ATOM 298 CD2 LEU A 19 1.359 0.416 -2.228 1.00 71.01 C ATOM 0 H LEU A 19 1.525 3.933 -4.360 1.00 25.52 H new ATOM 0 HA LEU A 19 0.008 3.009 -2.182 1.00 4.22 H new ATOM 0 HB2 LEU A 19 2.992 3.454 -2.640 1.00 2.10 H new ATOM 0 HB3 LEU A 19 2.374 2.682 -1.194 1.00 2.10 H new ATOM 0 HG LEU A 19 1.796 1.602 -3.967 1.00 34.35 H new ATOM 0 HD11 LEU A 19 3.656 -0.007 -3.643 1.00 13.10 H new ATOM 0 HD12 LEU A 19 4.232 1.675 -3.732 1.00 13.10 H new ATOM 0 HD13 LEU A 19 4.126 0.852 -2.157 1.00 13.10 H new ATOM 0 HD21 LEU A 19 1.410 -0.537 -2.754 1.00 71.01 H new ATOM 0 HD22 LEU A 19 1.736 0.291 -1.213 1.00 71.01 H new ATOM 0 HD23 LEU A 19 0.324 0.756 -2.191 1.00 71.01 H new ATOM 310 N GLU A 20 1.512 5.936 -1.640 1.00 54.14 N ATOM 311 CA GLU A 20 1.572 7.139 -0.770 1.00 61.04 C ATOM 312 C GLU A 20 0.209 7.852 -0.695 1.00 64.45 C ATOM 313 O GLU A 20 -0.138 8.415 0.340 1.00 53.25 O ATOM 314 CB GLU A 20 2.650 8.138 -1.279 1.00 72.32 C ATOM 315 CG GLU A 20 4.104 7.636 -1.181 1.00 44.40 C ATOM 316 CD GLU A 20 5.124 8.646 -1.719 1.00 11.54 C ATOM 317 OE1 GLU A 20 5.300 8.735 -2.956 1.00 32.10 O ATOM 318 OE2 GLU A 20 5.751 9.366 -0.911 1.00 11.54 O ATOM 0 H GLU A 20 2.038 6.040 -2.507 1.00 54.14 H new ATOM 0 HA GLU A 20 1.841 6.797 0.229 1.00 61.04 H new ATOM 0 HB2 GLU A 20 2.435 8.381 -2.320 1.00 72.32 H new ATOM 0 HB3 GLU A 20 2.562 9.064 -0.711 1.00 72.32 H new ATOM 0 HG2 GLU A 20 4.336 7.413 -0.140 1.00 44.40 H new ATOM 0 HG3 GLU A 20 4.198 6.702 -1.735 1.00 44.40 H new ATOM 325 N ARG A 21 -0.536 7.841 -1.818 1.00 22.11 N ATOM 326 CA ARG A 21 -1.904 8.401 -1.890 1.00 3.31 C ATOM 327 C ARG A 21 -2.876 7.631 -0.972 1.00 43.14 C ATOM 328 O ARG A 21 -3.799 8.215 -0.406 1.00 42.20 O ATOM 329 CB ARG A 21 -2.419 8.394 -3.353 1.00 13.34 C ATOM 330 CG ARG A 21 -1.629 9.322 -4.306 1.00 33.21 C ATOM 331 CD ARG A 21 -2.094 9.204 -5.768 1.00 40.33 C ATOM 332 NE ARG A 21 -3.508 9.587 -5.934 1.00 33.02 N ATOM 333 CZ ARG A 21 -4.419 8.922 -6.626 1.00 63.25 C ATOM 334 NH1 ARG A 21 -4.132 7.818 -7.250 1.00 52.03 N ATOM 335 NH2 ARG A 21 -5.625 9.375 -6.674 1.00 63.34 N ATOM 0 H ARG A 21 -0.209 7.445 -2.699 1.00 22.11 H new ATOM 0 HA ARG A 21 -1.860 9.432 -1.540 1.00 3.31 H new ATOM 0 HB2 ARG A 21 -2.375 7.375 -3.737 1.00 13.34 H new ATOM 0 HB3 ARG A 21 -3.467 8.692 -3.359 1.00 13.34 H new ATOM 0 HG2 ARG A 21 -1.740 10.355 -3.976 1.00 33.21 H new ATOM 0 HG3 ARG A 21 -0.568 9.080 -4.246 1.00 33.21 H new ATOM 0 HD2 ARG A 21 -1.471 9.838 -6.398 1.00 40.33 H new ATOM 0 HD3 ARG A 21 -1.954 8.179 -6.111 1.00 40.33 H new ATOM 0 HE ARG A 21 -3.812 10.444 -5.473 1.00 33.02 H new ATOM 0 HH11 ARG A 21 -3.184 7.443 -7.214 1.00 52.03 H new ATOM 0 HH12 ARG A 21 -4.855 7.327 -7.776 1.00 52.03 H new ATOM 0 HH21 ARG A 21 -5.867 10.236 -6.182 1.00 63.34 H new ATOM 0 HH22 ARG A 21 -6.338 8.873 -7.204 1.00 63.34 H new ATOM 349 N LYS A 22 -2.656 6.315 -0.837 1.00 64.41 N ATOM 350 CA LYS A 22 -3.475 5.455 0.035 1.00 10.51 C ATOM 351 C LYS A 22 -3.020 5.577 1.516 1.00 65.13 C ATOM 352 O LYS A 22 -3.853 5.668 2.419 1.00 43.14 O ATOM 353 CB LYS A 22 -3.395 3.989 -0.465 1.00 44.12 C ATOM 354 CG LYS A 22 -4.445 3.030 0.146 1.00 44.44 C ATOM 355 CD LYS A 22 -5.896 3.414 -0.232 1.00 33.32 C ATOM 356 CE LYS A 22 -6.937 2.408 0.280 1.00 13.43 C ATOM 357 NZ LYS A 22 -8.324 2.860 -0.001 1.00 72.03 N ATOM 0 H LYS A 22 -1.911 5.818 -1.325 1.00 64.41 H new ATOM 0 HA LYS A 22 -4.514 5.782 -0.010 1.00 10.51 H new ATOM 0 HB2 LYS A 22 -3.508 3.984 -1.549 1.00 44.12 H new ATOM 0 HB3 LYS A 22 -2.400 3.601 -0.247 1.00 44.12 H new ATOM 0 HG2 LYS A 22 -4.243 2.014 -0.192 1.00 44.44 H new ATOM 0 HG3 LYS A 22 -4.344 3.031 1.231 1.00 44.44 H new ATOM 0 HD2 LYS A 22 -6.122 4.400 0.174 1.00 33.32 H new ATOM 0 HD3 LYS A 22 -5.975 3.490 -1.317 1.00 33.32 H new ATOM 0 HE2 LYS A 22 -6.768 1.439 -0.190 1.00 13.43 H new ATOM 0 HE3 LYS A 22 -6.810 2.268 1.354 1.00 13.43 H new ATOM 0 HZ1 LYS A 22 -8.997 2.248 0.503 1.00 72.03 H new ATOM 0 HZ2 LYS A 22 -8.441 3.842 0.321 1.00 72.03 H new ATOM 0 HZ3 LYS A 22 -8.506 2.807 -1.024 1.00 72.03 H new ATOM 371 N PHE A 23 -1.685 5.604 1.728 1.00 35.52 N ATOM 372 CA PHE A 23 -1.054 5.709 3.069 1.00 4.42 C ATOM 373 C PHE A 23 -1.387 7.050 3.764 1.00 13.40 C ATOM 374 O PHE A 23 -1.638 7.090 4.970 1.00 31.42 O ATOM 375 CB PHE A 23 0.484 5.522 2.958 1.00 23.33 C ATOM 376 CG PHE A 23 1.227 5.527 4.303 1.00 63.34 C ATOM 377 CD1 PHE A 23 1.171 4.422 5.157 1.00 74.42 C ATOM 378 CD2 PHE A 23 1.970 6.635 4.722 1.00 73.32 C ATOM 379 CE1 PHE A 23 1.827 4.424 6.374 1.00 25.22 C ATOM 380 CE2 PHE A 23 2.623 6.635 5.941 1.00 33.04 C ATOM 381 CZ PHE A 23 2.553 5.530 6.766 1.00 22.02 C ATOM 0 H PHE A 23 -1.007 5.553 0.968 1.00 35.52 H new ATOM 0 HA PHE A 23 -1.467 4.912 3.688 1.00 4.42 H new ATOM 0 HB2 PHE A 23 0.687 4.579 2.449 1.00 23.33 H new ATOM 0 HB3 PHE A 23 0.889 6.316 2.331 1.00 23.33 H new ATOM 0 HD1 PHE A 23 0.605 3.551 4.861 1.00 74.42 H new ATOM 0 HD2 PHE A 23 2.035 7.504 4.084 1.00 73.32 H new ATOM 0 HE1 PHE A 23 1.771 3.559 7.018 1.00 25.22 H new ATOM 0 HE2 PHE A 23 3.189 7.502 6.249 1.00 33.04 H new ATOM 0 HZ PHE A 23 3.066 5.531 7.717 1.00 22.02 H new ATOM 391 N SER A 24 -1.368 8.141 2.991 1.00 10.31 N ATOM 392 CA SER A 24 -1.676 9.502 3.488 1.00 45.14 C ATOM 393 C SER A 24 -3.130 9.630 3.984 1.00 62.20 C ATOM 394 O SER A 24 -3.417 10.419 4.890 1.00 52.43 O ATOM 395 CB SER A 24 -1.414 10.537 2.380 1.00 34.41 C ATOM 396 OG SER A 24 -2.236 10.303 1.247 1.00 73.51 O ATOM 0 H SER A 24 -1.139 8.113 1.998 1.00 10.31 H new ATOM 0 HA SER A 24 -1.021 9.691 4.339 1.00 45.14 H new ATOM 0 HB2 SER A 24 -1.600 11.540 2.765 1.00 34.41 H new ATOM 0 HB3 SER A 24 -0.365 10.498 2.085 1.00 34.41 H new ATOM 0 HG SER A 24 -1.802 9.651 0.657 1.00 73.51 H new ATOM 402 N HIS A 25 -4.053 8.861 3.380 1.00 61.40 N ATOM 403 CA HIS A 25 -5.465 8.823 3.809 1.00 43.22 C ATOM 404 C HIS A 25 -5.665 7.850 4.995 1.00 11.32 C ATOM 405 O HIS A 25 -6.420 8.148 5.923 1.00 60.05 O ATOM 406 CB HIS A 25 -6.375 8.450 2.605 1.00 14.14 C ATOM 407 CG HIS A 25 -6.468 9.531 1.545 1.00 4.45 C ATOM 408 ND1 HIS A 25 -5.511 10.298 0.967 1.00 53.21 N flip ATOM 409 CD2 HIS A 25 -7.653 9.931 0.964 1.00 12.32 C flip ATOM 410 CE1 HIS A 25 -6.129 11.120 0.070 1.00 4.52 C flip ATOM 411 NE2 HIS A 25 -7.417 10.882 0.087 1.00 20.15 N flip ATOM 0 H HIS A 25 -3.846 8.253 2.588 1.00 61.40 H new ATOM 0 HA HIS A 25 -5.750 9.815 4.160 1.00 43.22 H new ATOM 0 HB2 HIS A 25 -5.997 7.537 2.146 1.00 14.14 H new ATOM 0 HB3 HIS A 25 -7.377 8.230 2.974 1.00 14.14 H new ATOM 0 HD1 HIS A 25 -4.511 10.266 1.166 1.00 53.21 H new ATOM 0 HD2 HIS A 25 -8.627 9.525 1.194 1.00 12.32 H new ATOM 0 HE1 HIS A 25 -5.635 11.850 -0.554 1.00 4.52 H new ATOM 420 N GLN A 26 -4.953 6.704 4.972 1.00 33.45 N ATOM 421 CA GLN A 26 -5.043 5.668 6.032 1.00 0.42 C ATOM 422 C GLN A 26 -3.703 4.885 6.174 1.00 33.52 C ATOM 423 O GLN A 26 -3.110 4.445 5.184 1.00 33.00 O ATOM 424 CB GLN A 26 -6.229 4.702 5.734 1.00 61.20 C ATOM 425 CG GLN A 26 -6.068 3.849 4.459 1.00 44.40 C ATOM 426 CD GLN A 26 -7.316 3.043 4.097 1.00 20.03 C ATOM 427 OE1 GLN A 26 -7.446 1.857 4.650 1.00 2.13 O flip ATOM 428 NE2 GLN A 26 -8.162 3.490 3.333 1.00 12.24 N flip ATOM 0 H GLN A 26 -4.301 6.468 4.224 1.00 33.45 H new ATOM 0 HA GLN A 26 -5.229 6.165 6.984 1.00 0.42 H new ATOM 0 HB2 GLN A 26 -6.358 4.035 6.586 1.00 61.20 H new ATOM 0 HB3 GLN A 26 -7.144 5.289 5.648 1.00 61.20 H new ATOM 0 HG2 GLN A 26 -5.814 4.503 3.625 1.00 44.40 H new ATOM 0 HG3 GLN A 26 -5.231 3.164 4.594 1.00 44.40 H new ATOM 0 HE21 GLN A 26 -8.037 4.413 2.917 1.00 12.24 H new ATOM 0 HE22 GLN A 26 -8.992 2.939 3.112 1.00 12.24 H new ATOM 437 N LYS A 27 -3.231 4.731 7.420 1.00 43.41 N ATOM 438 CA LYS A 27 -1.943 4.050 7.730 1.00 4.04 C ATOM 439 C LYS A 27 -2.120 2.517 7.782 1.00 31.01 C ATOM 440 O LYS A 27 -1.167 1.754 7.581 1.00 52.24 O ATOM 441 CB LYS A 27 -1.393 4.565 9.091 1.00 33.21 C ATOM 442 CG LYS A 27 -1.354 6.110 9.228 1.00 3.25 C ATOM 443 CD LYS A 27 -0.605 6.797 8.061 1.00 20.43 C ATOM 444 CE LYS A 27 -0.758 8.322 8.060 1.00 72.44 C ATOM 445 NZ LYS A 27 -0.236 8.918 6.801 1.00 12.15 N ATOM 0 H LYS A 27 -3.722 5.071 8.247 1.00 43.41 H new ATOM 0 HA LYS A 27 -1.233 4.282 6.936 1.00 4.04 H new ATOM 0 HB2 LYS A 27 -2.007 4.157 9.894 1.00 33.21 H new ATOM 0 HB3 LYS A 27 -0.385 4.175 9.232 1.00 33.21 H new ATOM 0 HG2 LYS A 27 -2.374 6.492 9.274 1.00 3.25 H new ATOM 0 HG3 LYS A 27 -0.872 6.375 10.169 1.00 3.25 H new ATOM 0 HD2 LYS A 27 0.454 6.545 8.119 1.00 20.43 H new ATOM 0 HD3 LYS A 27 -0.976 6.400 7.116 1.00 20.43 H new ATOM 0 HE2 LYS A 27 -1.809 8.584 8.180 1.00 72.44 H new ATOM 0 HE3 LYS A 27 -0.225 8.743 8.912 1.00 72.44 H new ATOM 0 HZ1 LYS A 27 -0.547 9.908 6.731 1.00 12.15 H new ATOM 0 HZ2 LYS A 27 0.803 8.881 6.804 1.00 12.15 H new ATOM 0 HZ3 LYS A 27 -0.599 8.382 5.987 1.00 12.15 H new ATOM 459 N TYR A 28 -3.361 2.100 8.078 1.00 21.12 N ATOM 460 CA TYR A 28 -3.739 0.691 8.275 1.00 22.53 C ATOM 461 C TYR A 28 -4.791 0.276 7.224 1.00 64.44 C ATOM 462 O TYR A 28 -5.856 0.899 7.120 1.00 34.40 O ATOM 463 CB TYR A 28 -4.306 0.503 9.710 1.00 22.10 C ATOM 464 CG TYR A 28 -3.341 0.951 10.826 1.00 22.31 C ATOM 465 CD1 TYR A 28 -2.368 0.087 11.327 1.00 45.33 C ATOM 466 CD2 TYR A 28 -3.391 2.249 11.360 1.00 32.35 C ATOM 467 CE1 TYR A 28 -1.493 0.490 12.313 1.00 62.44 C ATOM 468 CE2 TYR A 28 -2.510 2.655 12.344 1.00 25.41 C ATOM 469 CZ TYR A 28 -1.562 1.773 12.817 1.00 14.35 C ATOM 470 OH TYR A 28 -0.673 2.174 13.794 1.00 53.14 O ATOM 0 H TYR A 28 -4.144 2.744 8.189 1.00 21.12 H new ATOM 0 HA TYR A 28 -2.859 0.059 8.154 1.00 22.53 H new ATOM 0 HB2 TYR A 28 -5.236 1.065 9.799 1.00 22.10 H new ATOM 0 HB3 TYR A 28 -4.554 -0.548 9.858 1.00 22.10 H new ATOM 0 HD1 TYR A 28 -2.299 -0.917 10.935 1.00 45.33 H new ATOM 0 HD2 TYR A 28 -4.133 2.944 10.994 1.00 32.35 H new ATOM 0 HE1 TYR A 28 -0.753 -0.199 12.692 1.00 62.44 H new ATOM 0 HE2 TYR A 28 -2.564 3.658 12.740 1.00 25.41 H new ATOM 0 HH TYR A 28 -0.855 3.105 14.040 1.00 53.14 H new ATOM 480 N LEU A 29 -4.472 -0.755 6.424 1.00 3.02 N ATOM 481 CA LEU A 29 -5.415 -1.347 5.448 1.00 42.12 C ATOM 482 C LEU A 29 -6.115 -2.594 6.033 1.00 32.22 C ATOM 483 O LEU A 29 -5.494 -3.395 6.740 1.00 54.01 O ATOM 484 CB LEU A 29 -4.671 -1.741 4.147 1.00 61.14 C ATOM 485 CG LEU A 29 -3.992 -0.581 3.367 1.00 22.04 C ATOM 486 CD1 LEU A 29 -3.239 -1.107 2.141 1.00 41.00 C ATOM 487 CD2 LEU A 29 -5.008 0.500 2.959 1.00 34.22 C ATOM 0 H LEU A 29 -3.556 -1.204 6.432 1.00 3.02 H new ATOM 0 HA LEU A 29 -6.170 -0.594 5.222 1.00 42.12 H new ATOM 0 HB2 LEU A 29 -3.908 -2.478 4.398 1.00 61.14 H new ATOM 0 HB3 LEU A 29 -5.381 -2.232 3.481 1.00 61.14 H new ATOM 0 HG LEU A 29 -3.269 -0.119 4.039 1.00 22.04 H new ATOM 0 HD11 LEU A 29 -2.774 -0.274 1.614 1.00 41.00 H new ATOM 0 HD12 LEU A 29 -2.469 -1.809 2.461 1.00 41.00 H new ATOM 0 HD13 LEU A 29 -3.937 -1.613 1.474 1.00 41.00 H new ATOM 0 HD21 LEU A 29 -4.496 1.294 2.416 1.00 34.22 H new ATOM 0 HD22 LEU A 29 -5.773 0.058 2.320 1.00 34.22 H new ATOM 0 HD23 LEU A 29 -5.476 0.915 3.852 1.00 34.22 H new ATOM 499 N SER A 30 -7.408 -2.743 5.725 1.00 72.45 N ATOM 500 CA SER A 30 -8.167 -3.983 5.987 1.00 43.20 C ATOM 501 C SER A 30 -8.011 -4.947 4.799 1.00 10.24 C ATOM 502 O SER A 30 -7.414 -4.580 3.780 1.00 52.54 O ATOM 503 CB SER A 30 -9.657 -3.654 6.230 1.00 74.52 C ATOM 504 OG SER A 30 -9.827 -2.866 7.401 1.00 33.40 O ATOM 0 H SER A 30 -7.964 -2.009 5.286 1.00 72.45 H new ATOM 0 HA SER A 30 -7.773 -4.464 6.882 1.00 43.20 H new ATOM 0 HB2 SER A 30 -10.059 -3.121 5.369 1.00 74.52 H new ATOM 0 HB3 SER A 30 -10.225 -4.579 6.326 1.00 74.52 H new ATOM 0 HG SER A 30 -10.779 -2.672 7.529 1.00 33.40 H new ATOM 510 N ALA A 31 -8.556 -6.171 4.931 1.00 21.00 N ATOM 511 CA ALA A 31 -8.484 -7.219 3.876 1.00 31.22 C ATOM 512 C ALA A 31 -9.007 -6.756 2.466 1.00 73.32 C ATOM 513 O ALA A 31 -8.315 -7.002 1.467 1.00 1.43 O ATOM 514 CB ALA A 31 -9.198 -8.499 4.350 1.00 34.32 C ATOM 0 H ALA A 31 -9.059 -6.468 5.767 1.00 21.00 H new ATOM 0 HA ALA A 31 -7.425 -7.429 3.725 1.00 31.22 H new ATOM 0 HB1 ALA A 31 -9.139 -9.258 3.570 1.00 34.32 H new ATOM 0 HB2 ALA A 31 -8.717 -8.870 5.255 1.00 34.32 H new ATOM 0 HB3 ALA A 31 -10.244 -8.276 4.560 1.00 34.32 H new ATOM 520 N PRO A 32 -10.213 -6.076 2.339 1.00 73.41 N ATOM 521 CA PRO A 32 -10.676 -5.528 1.029 1.00 14.43 C ATOM 522 C PRO A 32 -9.726 -4.451 0.433 1.00 74.30 C ATOM 523 O PRO A 32 -9.391 -4.512 -0.746 1.00 14.14 O ATOM 524 CB PRO A 32 -12.072 -4.928 1.355 1.00 72.01 C ATOM 525 CG PRO A 32 -12.062 -4.707 2.837 1.00 51.43 C ATOM 526 CD PRO A 32 -11.232 -5.832 3.406 1.00 13.52 C ATOM 0 HA PRO A 32 -10.701 -6.303 0.263 1.00 14.43 H new ATOM 0 HB2 PRO A 32 -12.235 -3.994 0.818 1.00 72.01 H new ATOM 0 HB3 PRO A 32 -12.872 -5.608 1.063 1.00 72.01 H new ATOM 0 HG2 PRO A 32 -11.632 -3.737 3.086 1.00 51.43 H new ATOM 0 HG3 PRO A 32 -13.074 -4.721 3.243 1.00 51.43 H new ATOM 0 HD2 PRO A 32 -10.767 -5.551 4.351 1.00 13.52 H new ATOM 0 HD3 PRO A 32 -11.834 -6.720 3.598 1.00 13.52 H new ATOM 534 N GLU A 33 -9.293 -3.481 1.273 1.00 61.42 N ATOM 535 CA GLU A 33 -8.486 -2.304 0.839 1.00 23.14 C ATOM 536 C GLU A 33 -7.069 -2.704 0.360 1.00 44.35 C ATOM 537 O GLU A 33 -6.557 -2.165 -0.630 1.00 55.43 O ATOM 538 CB GLU A 33 -8.367 -1.301 2.023 1.00 63.03 C ATOM 539 CG GLU A 33 -9.716 -0.826 2.602 1.00 73.14 C ATOM 540 CD GLU A 33 -10.567 -0.027 1.600 1.00 11.44 C ATOM 541 OE1 GLU A 33 -10.316 1.185 1.430 1.00 41.43 O ATOM 542 OE2 GLU A 33 -11.480 -0.606 0.965 1.00 23.12 O ATOM 0 H GLU A 33 -9.491 -3.488 2.274 1.00 61.42 H new ATOM 0 HA GLU A 33 -8.999 -1.845 -0.006 1.00 23.14 H new ATOM 0 HB2 GLU A 33 -7.789 -1.768 2.820 1.00 63.03 H new ATOM 0 HB3 GLU A 33 -7.803 -0.430 1.689 1.00 63.03 H new ATOM 0 HG2 GLU A 33 -10.284 -1.694 2.938 1.00 73.14 H new ATOM 0 HG3 GLU A 33 -9.528 -0.209 3.480 1.00 73.14 H new ATOM 549 N ARG A 34 -6.457 -3.651 1.090 1.00 42.15 N ATOM 550 CA ARG A 34 -5.085 -4.133 0.830 1.00 64.51 C ATOM 551 C ARG A 34 -5.010 -4.943 -0.485 1.00 50.54 C ATOM 552 O ARG A 34 -4.062 -4.797 -1.264 1.00 64.43 O ATOM 553 CB ARG A 34 -4.607 -4.988 2.032 1.00 3.35 C ATOM 554 CG ARG A 34 -3.107 -5.329 2.019 1.00 1.32 C ATOM 555 CD ARG A 34 -2.694 -6.198 3.220 1.00 40.10 C ATOM 556 NE ARG A 34 -3.429 -7.479 3.251 1.00 44.40 N ATOM 557 CZ ARG A 34 -3.210 -8.475 4.082 1.00 62.32 C ATOM 558 NH1 ARG A 34 -2.312 -8.395 5.018 1.00 24.23 N ATOM 559 NH2 ARG A 34 -3.917 -9.553 3.971 1.00 34.23 N ATOM 0 H ARG A 34 -6.902 -4.109 1.885 1.00 42.15 H new ATOM 0 HA ARG A 34 -4.427 -3.272 0.714 1.00 64.51 H new ATOM 0 HB2 ARG A 34 -4.837 -4.455 2.954 1.00 3.35 H new ATOM 0 HB3 ARG A 34 -5.177 -5.917 2.050 1.00 3.35 H new ATOM 0 HG2 ARG A 34 -2.864 -5.852 1.094 1.00 1.32 H new ATOM 0 HG3 ARG A 34 -2.527 -4.406 2.025 1.00 1.32 H new ATOM 0 HD2 ARG A 34 -1.623 -6.395 3.174 1.00 40.10 H new ATOM 0 HD3 ARG A 34 -2.879 -5.651 4.145 1.00 40.10 H new ATOM 0 HE ARG A 34 -4.174 -7.603 2.566 1.00 44.40 H new ATOM 0 HH11 ARG A 34 -1.757 -7.545 5.121 1.00 24.23 H new ATOM 0 HH12 ARG A 34 -2.162 -9.182 5.649 1.00 24.23 H new ATOM 0 HH21 ARG A 34 -4.632 -9.622 3.247 1.00 34.23 H new ATOM 0 HH22 ARG A 34 -3.759 -10.334 4.608 1.00 34.23 H new ATOM 573 N ALA A 35 -6.031 -5.797 -0.711 1.00 10.10 N ATOM 574 CA ALA A 35 -6.175 -6.583 -1.955 1.00 5.32 C ATOM 575 C ALA A 35 -6.541 -5.689 -3.161 1.00 32.23 C ATOM 576 O ALA A 35 -6.077 -5.935 -4.277 1.00 51.25 O ATOM 577 CB ALA A 35 -7.223 -7.684 -1.765 1.00 0.32 C ATOM 0 H ALA A 35 -6.778 -5.961 -0.036 1.00 10.10 H new ATOM 0 HA ALA A 35 -5.210 -7.042 -2.172 1.00 5.32 H new ATOM 0 HB1 ALA A 35 -7.321 -8.256 -2.687 1.00 0.32 H new ATOM 0 HB2 ALA A 35 -6.912 -8.347 -0.958 1.00 0.32 H new ATOM 0 HB3 ALA A 35 -8.183 -7.233 -1.514 1.00 0.32 H new ATOM 583 N HIS A 36 -7.382 -4.666 -2.911 1.00 24.43 N ATOM 584 CA HIS A 36 -7.785 -3.667 -3.925 1.00 4.45 C ATOM 585 C HIS A 36 -6.550 -2.893 -4.441 1.00 61.24 C ATOM 586 O HIS A 36 -6.395 -2.689 -5.639 1.00 32.55 O ATOM 587 CB HIS A 36 -8.823 -2.682 -3.319 1.00 55.21 C ATOM 588 CG HIS A 36 -9.561 -1.825 -4.325 1.00 34.32 C ATOM 589 ND1 HIS A 36 -8.941 -0.928 -5.172 1.00 2.14 N ATOM 590 CD2 HIS A 36 -10.887 -1.733 -4.612 1.00 64.25 C ATOM 591 CE1 HIS A 36 -9.842 -0.333 -5.923 1.00 23.53 C ATOM 592 NE2 HIS A 36 -11.024 -0.803 -5.605 1.00 53.12 N ATOM 0 H HIS A 36 -7.804 -4.507 -1.996 1.00 24.43 H new ATOM 0 HA HIS A 36 -8.242 -4.188 -4.766 1.00 4.45 H new ATOM 0 HB2 HIS A 36 -9.554 -3.255 -2.748 1.00 55.21 H new ATOM 0 HB3 HIS A 36 -8.310 -2.027 -2.614 1.00 55.21 H new ATOM 0 HD2 HIS A 36 -11.684 -2.291 -4.143 1.00 64.25 H new ATOM 0 HE1 HIS A 36 -9.642 0.416 -6.675 1.00 23.53 H new ATOM 0 HE2 HIS A 36 -11.906 -0.520 -6.031 1.00 53.12 H new ATOM 601 N LEU A 37 -5.682 -2.480 -3.507 1.00 22.13 N ATOM 602 CA LEU A 37 -4.440 -1.750 -3.826 1.00 52.31 C ATOM 603 C LEU A 37 -3.396 -2.684 -4.491 1.00 71.31 C ATOM 604 O LEU A 37 -2.659 -2.263 -5.394 1.00 50.44 O ATOM 605 CB LEU A 37 -3.879 -1.097 -2.534 1.00 50.20 C ATOM 606 CG LEU A 37 -2.671 -0.124 -2.721 1.00 14.55 C ATOM 607 CD1 LEU A 37 -2.999 1.016 -3.708 1.00 32.55 C ATOM 608 CD2 LEU A 37 -2.211 0.445 -1.369 1.00 22.15 C ATOM 0 H LEU A 37 -5.818 -2.641 -2.509 1.00 22.13 H new ATOM 0 HA LEU A 37 -4.664 -0.963 -4.546 1.00 52.31 H new ATOM 0 HB2 LEU A 37 -4.687 -0.550 -2.048 1.00 50.20 H new ATOM 0 HB3 LEU A 37 -3.576 -1.892 -1.852 1.00 50.20 H new ATOM 0 HG LEU A 37 -1.853 -0.703 -3.149 1.00 14.55 H new ATOM 0 HD11 LEU A 37 -2.133 1.670 -3.810 1.00 32.55 H new ATOM 0 HD12 LEU A 37 -3.251 0.594 -4.681 1.00 32.55 H new ATOM 0 HD13 LEU A 37 -3.845 1.591 -3.332 1.00 32.55 H new ATOM 0 HD21 LEU A 37 -1.369 1.119 -1.526 1.00 22.15 H new ATOM 0 HD22 LEU A 37 -3.032 0.992 -0.906 1.00 22.15 H new ATOM 0 HD23 LEU A 37 -1.905 -0.372 -0.716 1.00 22.15 H new ATOM 620 N ALA A 38 -3.362 -3.957 -4.040 1.00 32.11 N ATOM 621 CA ALA A 38 -2.492 -5.003 -4.617 1.00 33.32 C ATOM 622 C ALA A 38 -2.781 -5.234 -6.119 1.00 60.12 C ATOM 623 O ALA A 38 -1.871 -5.190 -6.934 1.00 3.31 O ATOM 624 CB ALA A 38 -2.638 -6.316 -3.825 1.00 44.55 C ATOM 0 H ALA A 38 -3.937 -4.287 -3.265 1.00 32.11 H new ATOM 0 HA ALA A 38 -1.462 -4.655 -4.538 1.00 33.32 H new ATOM 0 HB1 ALA A 38 -1.992 -7.078 -4.261 1.00 44.55 H new ATOM 0 HB2 ALA A 38 -2.352 -6.148 -2.787 1.00 44.55 H new ATOM 0 HB3 ALA A 38 -3.674 -6.652 -3.866 1.00 44.55 H new ATOM 630 N LYS A 39 -4.063 -5.453 -6.474 1.00 54.34 N ATOM 631 CA LYS A 39 -4.480 -5.721 -7.876 1.00 65.02 C ATOM 632 C LYS A 39 -4.339 -4.470 -8.786 1.00 22.20 C ATOM 633 O LYS A 39 -4.006 -4.598 -9.968 1.00 54.11 O ATOM 634 CB LYS A 39 -5.933 -6.267 -7.915 1.00 70.34 C ATOM 635 CG LYS A 39 -7.015 -5.274 -7.427 1.00 4.24 C ATOM 636 CD LYS A 39 -8.447 -5.856 -7.451 1.00 64.51 C ATOM 637 CE LYS A 39 -8.624 -7.063 -6.522 1.00 74.35 C ATOM 638 NZ LYS A 39 -10.038 -7.525 -6.482 1.00 70.42 N ATOM 0 H LYS A 39 -4.836 -5.451 -5.808 1.00 54.34 H new ATOM 0 HA LYS A 39 -3.805 -6.479 -8.273 1.00 65.02 H new ATOM 0 HB2 LYS A 39 -6.167 -6.563 -8.938 1.00 70.34 H new ATOM 0 HB3 LYS A 39 -5.984 -7.167 -7.303 1.00 70.34 H new ATOM 0 HG2 LYS A 39 -6.776 -4.961 -6.411 1.00 4.24 H new ATOM 0 HG3 LYS A 39 -6.984 -4.381 -8.051 1.00 4.24 H new ATOM 0 HD2 LYS A 39 -9.154 -5.077 -7.163 1.00 64.51 H new ATOM 0 HD3 LYS A 39 -8.695 -6.151 -8.471 1.00 64.51 H new ATOM 0 HE2 LYS A 39 -7.984 -7.879 -6.859 1.00 74.35 H new ATOM 0 HE3 LYS A 39 -8.299 -6.798 -5.516 1.00 74.35 H new ATOM 0 HZ1 LYS A 39 -10.118 -8.342 -5.844 1.00 70.42 H new ATOM 0 HZ2 LYS A 39 -10.645 -6.755 -6.136 1.00 70.42 H new ATOM 0 HZ3 LYS A 39 -10.340 -7.801 -7.438 1.00 70.42 H new ATOM 652 N ASN A 40 -4.592 -3.268 -8.219 1.00 1.12 N ATOM 653 CA ASN A 40 -4.428 -1.979 -8.938 1.00 23.31 C ATOM 654 C ASN A 40 -2.956 -1.738 -9.348 1.00 14.41 C ATOM 655 O ASN A 40 -2.678 -1.211 -10.428 1.00 73.32 O ATOM 656 CB ASN A 40 -4.957 -0.799 -8.072 1.00 10.24 C ATOM 657 CG ASN A 40 -6.487 -0.701 -8.031 1.00 34.31 C ATOM 658 OD1 ASN A 40 -7.197 -1.685 -8.202 1.00 53.03 O ATOM 659 ND2 ASN A 40 -7.008 0.486 -7.787 1.00 43.30 N ATOM 0 H ASN A 40 -4.914 -3.162 -7.257 1.00 1.12 H new ATOM 0 HA ASN A 40 -5.019 -2.033 -9.852 1.00 23.31 H new ATOM 0 HB2 ASN A 40 -4.582 -0.910 -7.055 1.00 10.24 H new ATOM 0 HB3 ASN A 40 -4.552 0.135 -8.461 1.00 10.24 H new ATOM 0 HD21 ASN A 40 -8.021 0.598 -7.738 1.00 43.30 H new ATOM 0 HD22 ASN A 40 -6.398 1.292 -7.648 1.00 43.30 H new ATOM 666 N LEU A 41 -2.023 -2.148 -8.471 1.00 55.42 N ATOM 667 CA LEU A 41 -0.567 -1.976 -8.681 1.00 52.53 C ATOM 668 C LEU A 41 0.149 -3.286 -9.082 1.00 71.34 C ATOM 669 O LEU A 41 1.367 -3.285 -9.259 1.00 61.04 O ATOM 670 CB LEU A 41 0.044 -1.372 -7.394 1.00 34.51 C ATOM 671 CG LEU A 41 -0.446 0.067 -7.054 1.00 14.14 C ATOM 672 CD1 LEU A 41 0.128 0.557 -5.720 1.00 11.22 C ATOM 673 CD2 LEU A 41 -0.106 1.040 -8.200 1.00 61.40 C ATOM 0 H LEU A 41 -2.254 -2.610 -7.592 1.00 55.42 H new ATOM 0 HA LEU A 41 -0.420 -1.300 -9.523 1.00 52.53 H new ATOM 0 HB2 LEU A 41 -0.189 -2.028 -6.555 1.00 34.51 H new ATOM 0 HB3 LEU A 41 1.129 -1.357 -7.496 1.00 34.51 H new ATOM 0 HG LEU A 41 -1.530 0.035 -6.945 1.00 14.14 H new ATOM 0 HD11 LEU A 41 -0.235 1.564 -5.516 1.00 11.22 H new ATOM 0 HD12 LEU A 41 -0.188 -0.112 -4.920 1.00 11.22 H new ATOM 0 HD13 LEU A 41 1.217 0.568 -5.774 1.00 11.22 H new ATOM 0 HD21 LEU A 41 -0.456 2.040 -7.944 1.00 61.40 H new ATOM 0 HD22 LEU A 41 0.973 1.061 -8.351 1.00 61.40 H new ATOM 0 HD23 LEU A 41 -0.594 0.708 -9.116 1.00 61.40 H new ATOM 685 N LYS A 42 -0.612 -4.392 -9.246 1.00 34.15 N ATOM 686 CA LYS A 42 -0.065 -5.733 -9.609 1.00 74.13 C ATOM 687 C LYS A 42 0.926 -6.299 -8.543 1.00 2.30 C ATOM 688 O LYS A 42 1.675 -7.239 -8.816 1.00 51.21 O ATOM 689 CB LYS A 42 0.553 -5.713 -11.052 1.00 33.02 C ATOM 690 CG LYS A 42 -0.483 -5.716 -12.210 1.00 41.41 C ATOM 691 CD LYS A 42 -1.518 -4.566 -12.133 1.00 70.14 C ATOM 692 CE LYS A 42 -2.619 -4.665 -13.193 1.00 43.11 C ATOM 693 NZ LYS A 42 -3.697 -3.672 -12.953 1.00 14.33 N ATOM 0 H LYS A 42 -1.626 -4.387 -9.132 1.00 34.15 H new ATOM 0 HA LYS A 42 -0.904 -6.428 -9.617 1.00 74.13 H new ATOM 0 HB2 LYS A 42 1.182 -4.828 -11.149 1.00 33.02 H new ATOM 0 HB3 LYS A 42 1.204 -6.580 -11.164 1.00 33.02 H new ATOM 0 HG2 LYS A 42 0.048 -5.650 -13.159 1.00 41.41 H new ATOM 0 HG3 LYS A 42 -1.013 -6.669 -12.207 1.00 41.41 H new ATOM 0 HD2 LYS A 42 -1.976 -4.565 -11.144 1.00 70.14 H new ATOM 0 HD3 LYS A 42 -1.000 -3.613 -12.246 1.00 70.14 H new ATOM 0 HE2 LYS A 42 -2.189 -4.505 -14.182 1.00 43.11 H new ATOM 0 HE3 LYS A 42 -3.041 -5.670 -13.188 1.00 43.11 H new ATOM 0 HZ1 LYS A 42 -4.488 -3.854 -13.604 1.00 14.33 H new ATOM 0 HZ2 LYS A 42 -4.031 -3.752 -11.971 1.00 14.33 H new ATOM 0 HZ3 LYS A 42 -3.328 -2.713 -13.116 1.00 14.33 H new ATOM 707 N LEU A 43 0.872 -5.729 -7.322 1.00 50.50 N ATOM 708 CA LEU A 43 1.620 -6.218 -6.139 1.00 55.03 C ATOM 709 C LEU A 43 0.859 -7.376 -5.460 1.00 53.21 C ATOM 710 O LEU A 43 -0.224 -7.771 -5.900 1.00 62.51 O ATOM 711 CB LEU A 43 1.805 -5.062 -5.112 1.00 13.22 C ATOM 712 CG LEU A 43 2.692 -3.873 -5.569 1.00 74.22 C ATOM 713 CD1 LEU A 43 2.630 -2.704 -4.559 1.00 63.12 C ATOM 714 CD2 LEU A 43 4.147 -4.329 -5.814 1.00 0.04 C ATOM 0 H LEU A 43 0.302 -4.907 -7.124 1.00 50.50 H new ATOM 0 HA LEU A 43 2.594 -6.575 -6.473 1.00 55.03 H new ATOM 0 HB2 LEU A 43 0.820 -4.674 -4.852 1.00 13.22 H new ATOM 0 HB3 LEU A 43 2.234 -5.479 -4.201 1.00 13.22 H new ATOM 0 HG LEU A 43 2.295 -3.507 -6.516 1.00 74.22 H new ATOM 0 HD11 LEU A 43 3.262 -1.887 -4.908 1.00 63.12 H new ATOM 0 HD12 LEU A 43 1.601 -2.354 -4.470 1.00 63.12 H new ATOM 0 HD13 LEU A 43 2.983 -3.045 -3.586 1.00 63.12 H new ATOM 0 HD21 LEU A 43 4.747 -3.477 -6.133 1.00 0.04 H new ATOM 0 HD22 LEU A 43 4.560 -4.738 -4.892 1.00 0.04 H new ATOM 0 HD23 LEU A 43 4.163 -5.094 -6.590 1.00 0.04 H new ATOM 726 N THR A 44 1.435 -7.906 -4.377 1.00 51.00 N ATOM 727 CA THR A 44 0.740 -8.841 -3.469 1.00 34.12 C ATOM 728 C THR A 44 0.315 -8.086 -2.196 1.00 14.04 C ATOM 729 O THR A 44 0.878 -7.024 -1.886 1.00 4.34 O ATOM 730 CB THR A 44 1.647 -10.058 -3.077 1.00 73.32 C ATOM 731 OG1 THR A 44 2.746 -9.627 -2.255 1.00 12.44 O ATOM 732 CG2 THR A 44 2.194 -10.772 -4.325 1.00 50.23 C ATOM 0 H THR A 44 2.395 -7.703 -4.100 1.00 51.00 H new ATOM 0 HA THR A 44 -0.133 -9.233 -3.991 1.00 34.12 H new ATOM 0 HB THR A 44 1.028 -10.758 -2.516 1.00 73.32 H new ATOM 0 HG1 THR A 44 3.300 -10.400 -2.019 1.00 12.44 H new ATOM 0 HG21 THR A 44 2.819 -11.611 -4.019 1.00 50.23 H new ATOM 0 HG22 THR A 44 1.363 -11.139 -4.928 1.00 50.23 H new ATOM 0 HG23 THR A 44 2.788 -10.073 -4.913 1.00 50.23 H new ATOM 740 N GLU A 45 -0.689 -8.622 -1.477 1.00 34.34 N ATOM 741 CA GLU A 45 -1.116 -8.092 -0.159 1.00 35.02 C ATOM 742 C GLU A 45 0.058 -8.023 0.847 1.00 34.32 C ATOM 743 O GLU A 45 0.100 -7.122 1.679 1.00 14.25 O ATOM 744 CB GLU A 45 -2.271 -8.941 0.434 1.00 11.31 C ATOM 745 CG GLU A 45 -3.602 -8.823 -0.327 1.00 44.55 C ATOM 746 CD GLU A 45 -4.776 -9.460 0.431 1.00 32.44 C ATOM 747 OE1 GLU A 45 -5.392 -8.774 1.280 1.00 72.42 O ATOM 748 OE2 GLU A 45 -5.083 -10.647 0.195 1.00 2.31 O ATOM 0 H GLU A 45 -1.228 -9.431 -1.787 1.00 34.34 H new ATOM 0 HA GLU A 45 -1.473 -7.076 -0.329 1.00 35.02 H new ATOM 0 HB2 GLU A 45 -1.966 -9.987 0.448 1.00 11.31 H new ATOM 0 HB3 GLU A 45 -2.431 -8.642 1.470 1.00 11.31 H new ATOM 0 HG2 GLU A 45 -3.820 -7.771 -0.508 1.00 44.55 H new ATOM 0 HG3 GLU A 45 -3.502 -9.300 -1.302 1.00 44.55 H new ATOM 755 N THR A 46 0.995 -8.983 0.745 1.00 53.34 N ATOM 756 CA THR A 46 2.251 -8.991 1.524 1.00 72.22 C ATOM 757 C THR A 46 3.116 -7.742 1.226 1.00 74.43 C ATOM 758 O THR A 46 3.527 -7.045 2.150 1.00 21.11 O ATOM 759 CB THR A 46 3.073 -10.292 1.221 1.00 23.21 C ATOM 760 OG1 THR A 46 2.276 -11.451 1.538 1.00 34.50 O ATOM 761 CG2 THR A 46 4.385 -10.367 2.019 1.00 1.14 C ATOM 0 H THR A 46 0.903 -9.781 0.116 1.00 53.34 H new ATOM 0 HA THR A 46 1.981 -8.971 2.580 1.00 72.22 H new ATOM 0 HB THR A 46 3.327 -10.266 0.161 1.00 23.21 H new ATOM 0 HG1 THR A 46 2.790 -12.263 1.347 1.00 34.50 H new ATOM 0 HG21 THR A 46 4.911 -11.288 1.768 1.00 1.14 H new ATOM 0 HG22 THR A 46 5.012 -9.511 1.769 1.00 1.14 H new ATOM 0 HG23 THR A 46 4.163 -10.355 3.086 1.00 1.14 H new ATOM 769 N GLN A 47 3.357 -7.467 -0.079 1.00 62.35 N ATOM 770 CA GLN A 47 4.178 -6.316 -0.536 1.00 22.42 C ATOM 771 C GLN A 47 3.592 -4.965 -0.069 1.00 70.50 C ATOM 772 O GLN A 47 4.309 -4.116 0.471 1.00 72.33 O ATOM 773 CB GLN A 47 4.319 -6.320 -2.088 1.00 11.21 C ATOM 774 CG GLN A 47 5.133 -7.500 -2.659 1.00 44.41 C ATOM 775 CD GLN A 47 5.256 -7.466 -4.184 1.00 0.53 C ATOM 776 OE1 GLN A 47 4.426 -8.018 -4.900 1.00 31.54 O ATOM 777 NE2 GLN A 47 6.286 -6.813 -4.692 1.00 0.42 N ATOM 0 H GLN A 47 2.990 -8.034 -0.843 1.00 62.35 H new ATOM 0 HA GLN A 47 5.163 -6.430 -0.084 1.00 22.42 H new ATOM 0 HB2 GLN A 47 3.323 -6.336 -2.530 1.00 11.21 H new ATOM 0 HB3 GLN A 47 4.790 -5.387 -2.399 1.00 11.21 H new ATOM 0 HG2 GLN A 47 6.131 -7.491 -2.220 1.00 44.41 H new ATOM 0 HG3 GLN A 47 4.662 -8.436 -2.360 1.00 44.41 H new ATOM 0 HE21 GLN A 47 6.961 -6.364 -4.073 1.00 0.42 H new ATOM 0 HE22 GLN A 47 6.407 -6.758 -5.703 1.00 0.42 H new ATOM 786 N VAL A 48 2.281 -4.799 -0.291 1.00 75.25 N ATOM 787 CA VAL A 48 1.526 -3.602 0.121 1.00 32.42 C ATOM 788 C VAL A 48 1.566 -3.396 1.666 1.00 61.41 C ATOM 789 O VAL A 48 1.840 -2.288 2.145 1.00 34.01 O ATOM 790 CB VAL A 48 0.038 -3.713 -0.387 1.00 22.23 C ATOM 791 CG1 VAL A 48 -0.820 -2.539 0.107 1.00 24.43 C ATOM 792 CG2 VAL A 48 -0.018 -3.817 -1.931 1.00 42.24 C ATOM 0 H VAL A 48 1.707 -5.496 -0.766 1.00 75.25 H new ATOM 0 HA VAL A 48 1.998 -2.730 -0.331 1.00 32.42 H new ATOM 0 HB VAL A 48 -0.378 -4.628 0.034 1.00 22.23 H new ATOM 0 HG11 VAL A 48 -1.839 -2.651 -0.264 1.00 24.43 H new ATOM 0 HG12 VAL A 48 -0.830 -2.529 1.197 1.00 24.43 H new ATOM 0 HG13 VAL A 48 -0.401 -1.602 -0.261 1.00 24.43 H new ATOM 0 HG21 VAL A 48 -1.057 -3.892 -2.253 1.00 42.24 H new ATOM 0 HG22 VAL A 48 0.435 -2.929 -2.372 1.00 42.24 H new ATOM 0 HG23 VAL A 48 0.528 -4.703 -2.256 1.00 42.24 H new ATOM 802 N LYS A 49 1.323 -4.489 2.417 1.00 22.52 N ATOM 803 CA LYS A 49 1.337 -4.494 3.901 1.00 4.23 C ATOM 804 C LYS A 49 2.698 -4.040 4.478 1.00 50.10 C ATOM 805 O LYS A 49 2.754 -3.166 5.346 1.00 11.11 O ATOM 806 CB LYS A 49 1.000 -5.921 4.412 1.00 72.23 C ATOM 807 CG LYS A 49 1.118 -6.107 5.936 1.00 74.23 C ATOM 808 CD LYS A 49 0.754 -7.535 6.394 1.00 24.33 C ATOM 809 CE LYS A 49 0.981 -7.739 7.896 1.00 23.51 C ATOM 810 NZ LYS A 49 0.569 -9.094 8.340 1.00 63.03 N ATOM 0 H LYS A 49 1.110 -5.401 2.012 1.00 22.52 H new ATOM 0 HA LYS A 49 0.587 -3.780 4.243 1.00 4.23 H new ATOM 0 HB2 LYS A 49 -0.017 -6.170 4.108 1.00 72.23 H new ATOM 0 HB3 LYS A 49 1.663 -6.633 3.921 1.00 72.23 H new ATOM 0 HG2 LYS A 49 2.137 -5.879 6.247 1.00 74.23 H new ATOM 0 HG3 LYS A 49 0.465 -5.392 6.436 1.00 74.23 H new ATOM 0 HD2 LYS A 49 -0.291 -7.735 6.156 1.00 24.33 H new ATOM 0 HD3 LYS A 49 1.352 -8.256 5.837 1.00 24.33 H new ATOM 0 HE2 LYS A 49 2.035 -7.586 8.128 1.00 23.51 H new ATOM 0 HE3 LYS A 49 0.420 -6.988 8.453 1.00 23.51 H new ATOM 0 HZ1 LYS A 49 0.739 -9.191 9.361 1.00 63.03 H new ATOM 0 HZ2 LYS A 49 -0.443 -9.231 8.143 1.00 63.03 H new ATOM 0 HZ3 LYS A 49 1.122 -9.810 7.828 1.00 63.03 H new ATOM 824 N ILE A 50 3.774 -4.662 3.974 1.00 75.23 N ATOM 825 CA ILE A 50 5.159 -4.391 4.398 1.00 34.43 C ATOM 826 C ILE A 50 5.598 -2.958 4.016 1.00 54.41 C ATOM 827 O ILE A 50 6.319 -2.313 4.779 1.00 4.02 O ATOM 828 CB ILE A 50 6.124 -5.485 3.796 1.00 43.15 C ATOM 829 CG1 ILE A 50 5.804 -6.874 4.443 1.00 64.11 C ATOM 830 CG2 ILE A 50 7.621 -5.126 3.962 1.00 52.14 C ATOM 831 CD1 ILE A 50 6.583 -8.040 3.866 1.00 61.02 C ATOM 0 H ILE A 50 3.708 -5.378 3.250 1.00 75.23 H new ATOM 0 HA ILE A 50 5.212 -4.450 5.485 1.00 34.43 H new ATOM 0 HB ILE A 50 5.944 -5.530 2.722 1.00 43.15 H new ATOM 0 HG12 ILE A 50 6.005 -6.815 5.513 1.00 64.11 H new ATOM 0 HG13 ILE A 50 4.739 -7.075 4.329 1.00 64.11 H new ATOM 0 HG21 ILE A 50 8.235 -5.916 3.529 1.00 52.14 H new ATOM 0 HG22 ILE A 50 7.828 -4.185 3.453 1.00 52.14 H new ATOM 0 HG23 ILE A 50 7.855 -5.024 5.022 1.00 52.14 H new ATOM 0 HD11 ILE A 50 6.294 -8.959 4.376 1.00 61.02 H new ATOM 0 HD12 ILE A 50 6.365 -8.132 2.802 1.00 61.02 H new ATOM 0 HD13 ILE A 50 7.650 -7.868 4.004 1.00 61.02 H new ATOM 843 N TRP A 51 5.130 -2.456 2.852 1.00 22.12 N ATOM 844 CA TRP A 51 5.386 -1.061 2.423 1.00 25.11 C ATOM 845 C TRP A 51 4.802 -0.065 3.455 1.00 63.25 C ATOM 846 O TRP A 51 5.516 0.813 3.940 1.00 61.35 O ATOM 847 CB TRP A 51 4.802 -0.804 1.005 1.00 53.12 C ATOM 848 CG TRP A 51 5.225 0.522 0.385 1.00 11.25 C ATOM 849 CD1 TRP A 51 6.298 0.746 -0.438 1.00 15.31 C ATOM 850 CD2 TRP A 51 4.595 1.801 0.557 1.00 63.11 C ATOM 851 NE1 TRP A 51 6.355 2.069 -0.797 1.00 41.01 N ATOM 852 CE2 TRP A 51 5.325 2.737 -0.197 1.00 74.20 C ATOM 853 CE3 TRP A 51 3.483 2.241 1.275 1.00 70.31 C ATOM 854 CZ2 TRP A 51 4.974 4.081 -0.248 1.00 44.10 C ATOM 855 CZ3 TRP A 51 3.138 3.570 1.228 1.00 74.02 C ATOM 856 CH2 TRP A 51 3.881 4.479 0.472 1.00 75.32 C ATOM 0 H TRP A 51 4.572 -2.996 2.191 1.00 22.12 H new ATOM 0 HA TRP A 51 6.464 -0.906 2.372 1.00 25.11 H new ATOM 0 HB2 TRP A 51 5.110 -1.615 0.345 1.00 53.12 H new ATOM 0 HB3 TRP A 51 3.714 -0.835 1.062 1.00 53.12 H new ATOM 0 HD1 TRP A 51 6.999 -0.011 -0.758 1.00 15.31 H new ATOM 0 HE1 TRP A 51 7.053 2.486 -1.412 1.00 41.01 H new ATOM 0 HE3 TRP A 51 2.900 1.545 1.861 1.00 70.31 H new ATOM 0 HZ2 TRP A 51 5.544 4.786 -0.835 1.00 44.10 H new ATOM 0 HZ3 TRP A 51 2.279 3.917 1.784 1.00 74.02 H new ATOM 0 HH2 TRP A 51 3.587 5.518 0.455 1.00 75.32 H new ATOM 867 N PHE A 52 3.497 -0.223 3.768 1.00 0.33 N ATOM 868 CA PHE A 52 2.790 0.584 4.800 1.00 30.12 C ATOM 869 C PHE A 52 3.471 0.492 6.187 1.00 20.32 C ATOM 870 O PHE A 52 3.628 1.502 6.868 1.00 41.23 O ATOM 871 CB PHE A 52 1.290 0.156 4.897 1.00 34.32 C ATOM 872 CG PHE A 52 0.393 0.781 3.823 1.00 60.51 C ATOM 873 CD1 PHE A 52 0.670 0.613 2.467 1.00 51.13 C ATOM 874 CD2 PHE A 52 -0.714 1.561 4.170 1.00 73.43 C ATOM 875 CE1 PHE A 52 -0.119 1.196 1.499 1.00 44.54 C ATOM 876 CE2 PHE A 52 -1.506 2.139 3.199 1.00 1.42 C ATOM 877 CZ PHE A 52 -1.204 1.961 1.865 1.00 62.24 C ATOM 0 H PHE A 52 2.899 -0.914 3.314 1.00 0.33 H new ATOM 0 HA PHE A 52 2.843 1.626 4.485 1.00 30.12 H new ATOM 0 HB2 PHE A 52 1.227 -0.930 4.822 1.00 34.32 H new ATOM 0 HB3 PHE A 52 0.907 0.430 5.880 1.00 34.32 H new ATOM 0 HD1 PHE A 52 1.519 0.015 2.170 1.00 51.13 H new ATOM 0 HD2 PHE A 52 -0.953 1.713 5.212 1.00 73.43 H new ATOM 0 HE1 PHE A 52 0.113 1.053 0.454 1.00 44.54 H new ATOM 0 HE2 PHE A 52 -2.363 2.731 3.484 1.00 1.42 H new ATOM 0 HZ PHE A 52 -1.819 2.422 1.107 1.00 62.24 H new ATOM 887 N GLN A 53 3.892 -0.727 6.568 1.00 55.43 N ATOM 888 CA GLN A 53 4.528 -1.007 7.877 1.00 51.12 C ATOM 889 C GLN A 53 5.887 -0.273 8.028 1.00 64.43 C ATOM 890 O GLN A 53 6.178 0.322 9.075 1.00 43.00 O ATOM 891 CB GLN A 53 4.729 -2.537 8.040 1.00 34.44 C ATOM 892 CG GLN A 53 5.215 -2.979 9.438 1.00 60.52 C ATOM 893 CD GLN A 53 5.512 -4.480 9.563 1.00 14.12 C ATOM 894 OE1 GLN A 53 6.378 -4.878 10.326 1.00 24.11 O ATOM 895 NE2 GLN A 53 4.789 -5.329 8.849 1.00 31.42 N ATOM 0 H GLN A 53 3.802 -1.553 5.977 1.00 55.43 H new ATOM 0 HA GLN A 53 3.866 -0.635 8.659 1.00 51.12 H new ATOM 0 HB2 GLN A 53 3.786 -3.039 7.823 1.00 34.44 H new ATOM 0 HB3 GLN A 53 5.449 -2.876 7.296 1.00 34.44 H new ATOM 0 HG2 GLN A 53 6.117 -2.421 9.688 1.00 60.52 H new ATOM 0 HG3 GLN A 53 4.458 -2.709 10.174 1.00 60.52 H new ATOM 0 HE21 GLN A 53 4.069 -4.979 8.216 1.00 31.42 H new ATOM 0 HE22 GLN A 53 4.952 -6.333 8.932 1.00 31.42 H new ATOM 904 N ASN A 54 6.706 -0.329 6.965 1.00 73.51 N ATOM 905 CA ASN A 54 8.023 0.339 6.915 1.00 54.11 C ATOM 906 C ASN A 54 7.878 1.871 6.802 1.00 4.42 C ATOM 907 O ASN A 54 8.700 2.610 7.332 1.00 51.31 O ATOM 908 CB ASN A 54 8.865 -0.220 5.744 1.00 42.41 C ATOM 909 CG ASN A 54 9.204 -1.703 5.895 1.00 23.41 C ATOM 910 OD1 ASN A 54 9.372 -2.216 6.997 1.00 13.03 O ATOM 911 ND2 ASN A 54 9.305 -2.403 4.790 1.00 62.35 N ATOM 0 H ASN A 54 6.476 -0.839 6.112 1.00 73.51 H new ATOM 0 HA ASN A 54 8.541 0.128 7.851 1.00 54.11 H new ATOM 0 HB2 ASN A 54 8.320 -0.072 4.811 1.00 42.41 H new ATOM 0 HB3 ASN A 54 9.790 0.351 5.666 1.00 42.41 H new ATOM 0 HD21 ASN A 54 9.528 -3.397 4.835 1.00 62.35 H new ATOM 0 HD22 ASN A 54 9.161 -1.953 3.886 1.00 62.35 H new ATOM 918 N ARG A 55 6.829 2.340 6.104 1.00 50.13 N ATOM 919 CA ARG A 55 6.479 3.777 6.056 1.00 33.32 C ATOM 920 C ARG A 55 6.084 4.301 7.453 1.00 62.21 C ATOM 921 O ARG A 55 6.455 5.406 7.816 1.00 13.33 O ATOM 922 CB ARG A 55 5.361 4.056 4.999 1.00 42.10 C ATOM 923 CG ARG A 55 5.850 4.656 3.659 1.00 4.42 C ATOM 924 CD ARG A 55 6.711 3.700 2.805 1.00 64.51 C ATOM 925 NE ARG A 55 8.047 3.435 3.357 1.00 22.42 N ATOM 926 CZ ARG A 55 8.738 2.341 3.149 1.00 23.30 C ATOM 927 NH1 ARG A 55 8.219 1.324 2.515 1.00 22.13 N ATOM 928 NH2 ARG A 55 9.941 2.247 3.604 1.00 25.43 N ATOM 0 H ARG A 55 6.204 1.744 5.562 1.00 50.13 H new ATOM 0 HA ARG A 55 7.367 4.325 5.740 1.00 33.32 H new ATOM 0 HB2 ARG A 55 4.840 3.121 4.791 1.00 42.10 H new ATOM 0 HB3 ARG A 55 4.631 4.737 5.438 1.00 42.10 H new ATOM 0 HG2 ARG A 55 4.982 4.963 3.075 1.00 4.42 H new ATOM 0 HG3 ARG A 55 6.428 5.556 3.868 1.00 4.42 H new ATOM 0 HD2 ARG A 55 6.182 2.754 2.695 1.00 64.51 H new ATOM 0 HD3 ARG A 55 6.820 4.122 1.806 1.00 64.51 H new ATOM 0 HE ARG A 55 8.467 4.155 3.945 1.00 22.42 H new ATOM 0 HH11 ARG A 55 7.260 1.373 2.172 1.00 22.13 H new ATOM 0 HH12 ARG A 55 8.773 0.481 2.363 1.00 22.13 H new ATOM 0 HH21 ARG A 55 10.352 3.023 4.124 1.00 25.43 H new ATOM 0 HH22 ARG A 55 10.482 1.397 3.444 1.00 25.43 H new ATOM 942 N ARG A 56 5.367 3.476 8.241 1.00 54.12 N ATOM 943 CA ARG A 56 5.058 3.779 9.661 1.00 73.23 C ATOM 944 C ARG A 56 6.365 3.882 10.495 1.00 33.24 C ATOM 945 O ARG A 56 6.492 4.738 11.380 1.00 50.02 O ATOM 946 CB ARG A 56 4.126 2.681 10.242 1.00 32.40 C ATOM 947 CG ARG A 56 2.686 2.682 9.667 1.00 13.53 C ATOM 948 CD ARG A 56 1.894 1.422 10.073 1.00 22.12 C ATOM 949 NE ARG A 56 1.902 1.200 11.535 1.00 23.24 N ATOM 950 CZ ARG A 56 1.856 0.024 12.135 1.00 24.40 C ATOM 951 NH1 ARG A 56 1.788 -1.087 11.452 1.00 24.43 N ATOM 952 NH2 ARG A 56 1.851 -0.028 13.428 1.00 32.33 N ATOM 0 H ARG A 56 4.986 2.586 7.919 1.00 54.12 H new ATOM 0 HA ARG A 56 4.547 4.740 9.713 1.00 73.23 H new ATOM 0 HB2 ARG A 56 4.576 1.706 10.056 1.00 32.40 H new ATOM 0 HB3 ARG A 56 4.071 2.805 11.323 1.00 32.40 H new ATOM 0 HG2 ARG A 56 2.158 3.569 10.017 1.00 13.53 H new ATOM 0 HG3 ARG A 56 2.731 2.746 8.580 1.00 13.53 H new ATOM 0 HD2 ARG A 56 0.864 1.516 9.728 1.00 22.12 H new ATOM 0 HD3 ARG A 56 2.319 0.552 9.573 1.00 22.12 H new ATOM 0 HE ARG A 56 1.947 2.026 12.132 1.00 23.24 H new ATOM 0 HH11 ARG A 56 1.769 -1.059 10.433 1.00 24.43 H new ATOM 0 HH12 ARG A 56 1.754 -1.983 11.938 1.00 24.43 H new ATOM 0 HH21 ARG A 56 1.882 0.834 13.973 1.00 32.33 H new ATOM 0 HH22 ARG A 56 1.816 -0.930 13.902 1.00 32.33 H new