USER MOD reduce.3.24.130724 H: found=0, std=0, add=398, rem=0, adj=10 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= -0.335 USER MOD Set 1.2: A 47 GLN : amide:sc= 0.322 K(o=-0.014,f=-2.9!) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -0.122 X(o=-0.12,f=0) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 GLN :FLIP amide:sc= -0.23 F(o=-1.4,f=-0.23) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 HIS : no HD1:sc= -0.244 X(o=-0.24,f=0.041) USER MOD Single : A 26 GLN : amide:sc= -1.24! X(o=-1.2!,f=-0.84) USER MOD Single : A 27 LYS NZ :NH3+ -172:sc= 0.534 (180deg=0.45) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 87:sc= 0.0307 USER MOD Single : A 36 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 ASN : amide:sc= -0.029 X(o=-0.029,f=-0.5) USER MOD Single : A 42 LYS NZ :NH3+ -157:sc= 0.0901 (180deg=0.0127) 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= -0.0875 X(o=-0.088,f=-0.35) USER MOD ----------------------------------------------------------------- ATOM 181 N SER A 12 8.106 0.686 -9.069 1.00 55.53 N ATOM 182 CA SER A 12 8.133 1.889 -9.932 1.00 3.33 C ATOM 183 C SER A 12 7.868 3.144 -9.084 1.00 12.32 C ATOM 184 O SER A 12 7.207 3.058 -8.048 1.00 31.05 O ATOM 185 CB SER A 12 7.069 1.779 -11.048 1.00 41.01 C ATOM 186 OG SER A 12 7.065 2.921 -11.893 1.00 14.53 O ATOM 0 HA SER A 12 9.117 1.964 -10.394 1.00 3.33 H new ATOM 0 HB2 SER A 12 7.260 0.887 -11.645 1.00 41.01 H new ATOM 0 HB3 SER A 12 6.083 1.657 -10.599 1.00 41.01 H new ATOM 0 HG SER A 12 6.381 2.813 -12.586 1.00 14.53 H new ATOM 192 N HIS A 13 8.373 4.308 -9.535 1.00 5.13 N ATOM 193 CA HIS A 13 8.206 5.586 -8.810 1.00 33.41 C ATOM 194 C HIS A 13 6.709 5.954 -8.690 1.00 72.32 C ATOM 195 O HIS A 13 6.253 6.346 -7.616 1.00 72.44 O ATOM 196 CB HIS A 13 9.000 6.726 -9.502 1.00 32.02 C ATOM 197 CG HIS A 13 9.081 7.997 -8.686 1.00 14.41 C ATOM 198 ND1 HIS A 13 10.090 8.243 -7.779 1.00 14.22 N ATOM 199 CD2 HIS A 13 8.257 9.076 -8.612 1.00 32.45 C ATOM 200 CE1 HIS A 13 9.885 9.399 -7.190 1.00 65.45 C ATOM 201 NE2 HIS A 13 8.784 9.924 -7.674 1.00 2.22 N ATOM 0 H HIS A 13 8.903 4.391 -10.403 1.00 5.13 H new ATOM 0 HA HIS A 13 8.608 5.459 -7.805 1.00 33.41 H new ATOM 0 HB2 HIS A 13 10.010 6.376 -9.713 1.00 32.02 H new ATOM 0 HB3 HIS A 13 8.534 6.950 -10.461 1.00 32.02 H new ATOM 0 HD2 HIS A 13 7.356 9.235 -9.185 1.00 32.45 H new ATOM 0 HE1 HIS A 13 10.516 9.843 -6.434 1.00 65.45 H new ATOM 0 HE2 HIS A 13 8.384 10.820 -7.396 1.00 2.22 H new ATOM 210 N THR A 14 5.957 5.778 -9.800 1.00 53.11 N ATOM 211 CA THR A 14 4.502 6.040 -9.846 1.00 53.21 C ATOM 212 C THR A 14 3.741 5.075 -8.906 1.00 53.15 C ATOM 213 O THR A 14 2.784 5.477 -8.242 1.00 25.33 O ATOM 214 CB THR A 14 3.932 5.898 -11.300 1.00 53.54 C ATOM 215 OG1 THR A 14 4.736 6.648 -12.225 1.00 52.54 O ATOM 216 CG2 THR A 14 2.471 6.383 -11.409 1.00 22.55 C ATOM 0 H THR A 14 6.341 5.451 -10.687 1.00 53.11 H new ATOM 0 HA THR A 14 4.354 7.067 -9.513 1.00 53.21 H new ATOM 0 HB THR A 14 3.959 4.836 -11.544 1.00 53.54 H new ATOM 0 HG1 THR A 14 4.371 6.550 -13.129 1.00 52.54 H new ATOM 0 HG21 THR A 14 2.124 6.264 -12.435 1.00 22.55 H new ATOM 0 HG22 THR A 14 1.841 5.794 -10.742 1.00 22.55 H new ATOM 0 HG23 THR A 14 2.415 7.434 -11.127 1.00 22.55 H new ATOM 224 N GLN A 15 4.203 3.804 -8.854 1.00 15.32 N ATOM 225 CA GLN A 15 3.640 2.759 -7.967 1.00 71.43 C ATOM 226 C GLN A 15 3.737 3.172 -6.486 1.00 1.25 C ATOM 227 O GLN A 15 2.754 3.073 -5.743 1.00 51.31 O ATOM 228 CB GLN A 15 4.370 1.412 -8.217 1.00 52.21 C ATOM 229 CG GLN A 15 4.004 0.277 -7.236 1.00 54.34 C ATOM 230 CD GLN A 15 4.522 -1.090 -7.674 1.00 71.03 C ATOM 231 OE1 GLN A 15 3.752 -1.806 -8.459 1.00 42.22 O flip ATOM 232 NE2 GLN A 15 5.613 -1.493 -7.324 1.00 20.33 N flip ATOM 0 H GLN A 15 4.979 3.473 -9.428 1.00 15.32 H new ATOM 0 HA GLN A 15 2.582 2.637 -8.201 1.00 71.43 H new ATOM 0 HB2 GLN A 15 4.149 1.080 -9.231 1.00 52.21 H new ATOM 0 HB3 GLN A 15 5.445 1.584 -8.165 1.00 52.21 H new ATOM 0 HG2 GLN A 15 4.408 0.513 -6.252 1.00 54.34 H new ATOM 0 HG3 GLN A 15 2.920 0.231 -7.133 1.00 54.34 H new ATOM 0 HE21 GLN A 15 6.196 -0.921 -6.713 1.00 20.33 H new ATOM 0 HE22 GLN A 15 5.946 -2.404 -7.641 1.00 20.33 H new ATOM 241 N VAL A 16 4.930 3.652 -6.082 1.00 5.44 N ATOM 242 CA VAL A 16 5.166 4.168 -4.720 1.00 35.11 C ATOM 243 C VAL A 16 4.257 5.394 -4.422 1.00 74.33 C ATOM 244 O VAL A 16 3.715 5.479 -3.330 1.00 3.01 O ATOM 245 CB VAL A 16 6.685 4.528 -4.478 1.00 33.24 C ATOM 246 CG1 VAL A 16 6.943 5.020 -3.027 1.00 24.25 C ATOM 247 CG2 VAL A 16 7.604 3.327 -4.821 1.00 40.12 C ATOM 0 H VAL A 16 5.751 3.693 -6.686 1.00 5.44 H new ATOM 0 HA VAL A 16 4.906 3.368 -4.026 1.00 35.11 H new ATOM 0 HB VAL A 16 6.929 5.351 -5.150 1.00 33.24 H new ATOM 0 HG11 VAL A 16 8.000 5.256 -2.905 1.00 24.25 H new ATOM 0 HG12 VAL A 16 6.347 5.912 -2.834 1.00 24.25 H new ATOM 0 HG13 VAL A 16 6.663 4.237 -2.322 1.00 24.25 H new ATOM 0 HG21 VAL A 16 8.644 3.603 -4.645 1.00 40.12 H new ATOM 0 HG22 VAL A 16 7.342 2.477 -4.191 1.00 40.12 H new ATOM 0 HG23 VAL A 16 7.473 3.056 -5.869 1.00 40.12 H new ATOM 257 N ILE A 17 4.062 6.302 -5.419 1.00 30.20 N ATOM 258 CA ILE A 17 3.144 7.474 -5.283 1.00 4.12 C ATOM 259 C ILE A 17 1.695 7.015 -4.978 1.00 23.34 C ATOM 260 O ILE A 17 1.061 7.556 -4.082 1.00 41.34 O ATOM 261 CB ILE A 17 3.129 8.393 -6.574 1.00 3.43 C ATOM 262 CG1 ILE A 17 4.549 8.954 -6.890 1.00 13.22 C ATOM 263 CG2 ILE A 17 2.106 9.560 -6.439 1.00 10.34 C ATOM 264 CD1 ILE A 17 4.648 9.744 -8.190 1.00 4.10 C ATOM 0 H ILE A 17 4.527 6.246 -6.325 1.00 30.20 H new ATOM 0 HA ILE A 17 3.532 8.061 -4.451 1.00 4.12 H new ATOM 0 HB ILE A 17 2.815 7.763 -7.406 1.00 3.43 H new ATOM 0 HG12 ILE A 17 4.863 9.595 -6.066 1.00 13.22 H new ATOM 0 HG13 ILE A 17 5.252 8.122 -6.932 1.00 13.22 H new ATOM 0 HG21 ILE A 17 2.125 10.167 -7.344 1.00 10.34 H new ATOM 0 HG22 ILE A 17 1.105 9.152 -6.297 1.00 10.34 H new ATOM 0 HG23 ILE A 17 2.371 10.178 -5.581 1.00 10.34 H new ATOM 0 HD11 ILE A 17 5.671 10.094 -8.326 1.00 4.10 H new ATOM 0 HD12 ILE A 17 4.370 9.104 -9.027 1.00 4.10 H new ATOM 0 HD13 ILE A 17 3.974 10.600 -8.148 1.00 4.10 H new ATOM 276 N GLU A 18 1.204 6.005 -5.726 1.00 43.44 N ATOM 277 CA GLU A 18 -0.160 5.441 -5.550 1.00 73.24 C ATOM 278 C GLU A 18 -0.348 4.834 -4.139 1.00 1.03 C ATOM 279 O GLU A 18 -1.384 5.035 -3.490 1.00 61.40 O ATOM 280 CB GLU A 18 -0.425 4.363 -6.636 1.00 73.41 C ATOM 281 CG GLU A 18 -0.362 4.872 -8.097 1.00 2.40 C ATOM 282 CD GLU A 18 -1.583 5.710 -8.525 1.00 22.54 C ATOM 283 OE1 GLU A 18 -1.764 6.831 -8.019 1.00 43.24 O ATOM 284 OE2 GLU A 18 -2.364 5.254 -9.386 1.00 35.24 O ATOM 0 H GLU A 18 1.738 5.555 -6.470 1.00 43.44 H new ATOM 0 HA GLU A 18 -0.879 6.253 -5.658 1.00 73.24 H new ATOM 0 HB2 GLU A 18 0.304 3.561 -6.515 1.00 73.41 H new ATOM 0 HB3 GLU A 18 -1.409 3.928 -6.461 1.00 73.41 H new ATOM 0 HG2 GLU A 18 0.539 5.472 -8.223 1.00 2.40 H new ATOM 0 HG3 GLU A 18 -0.270 4.016 -8.765 1.00 2.40 H new ATOM 291 N LEU A 19 0.681 4.096 -3.689 1.00 40.21 N ATOM 292 CA LEU A 19 0.767 3.555 -2.320 1.00 3.21 C ATOM 293 C LEU A 19 0.752 4.696 -1.255 1.00 64.20 C ATOM 294 O LEU A 19 0.086 4.576 -0.229 1.00 22.51 O ATOM 295 CB LEU A 19 2.057 2.700 -2.190 1.00 63.24 C ATOM 296 CG LEU A 19 2.089 1.336 -2.948 1.00 11.42 C ATOM 297 CD1 LEU A 19 3.523 0.765 -3.019 1.00 34.10 C ATOM 298 CD2 LEU A 19 1.119 0.318 -2.303 1.00 51.30 C ATOM 0 H LEU A 19 1.484 3.856 -4.270 1.00 40.21 H new ATOM 0 HA LEU A 19 -0.106 2.929 -2.134 1.00 3.21 H new ATOM 0 HB2 LEU A 19 2.897 3.300 -2.540 1.00 63.24 H new ATOM 0 HB3 LEU A 19 2.226 2.502 -1.131 1.00 63.24 H new ATOM 0 HG LEU A 19 1.755 1.519 -3.969 1.00 11.42 H new ATOM 0 HD11 LEU A 19 3.510 -0.185 -3.553 1.00 34.10 H new ATOM 0 HD12 LEU A 19 4.169 1.468 -3.545 1.00 34.10 H new ATOM 0 HD13 LEU A 19 3.903 0.609 -2.009 1.00 34.10 H new ATOM 0 HD21 LEU A 19 1.162 -0.623 -2.851 1.00 51.30 H new ATOM 0 HD22 LEU A 19 1.408 0.147 -1.266 1.00 51.30 H new ATOM 0 HD23 LEU A 19 0.103 0.712 -2.337 1.00 51.30 H new ATOM 310 N GLU A 20 1.494 5.802 -1.527 1.00 23.11 N ATOM 311 CA GLU A 20 1.604 6.980 -0.619 1.00 30.24 C ATOM 312 C GLU A 20 0.283 7.768 -0.529 1.00 63.12 C ATOM 313 O GLU A 20 -0.047 8.307 0.525 1.00 3.34 O ATOM 314 CB GLU A 20 2.743 7.931 -1.086 1.00 10.52 C ATOM 315 CG GLU A 20 4.169 7.373 -0.906 1.00 0.02 C ATOM 316 CD GLU A 20 5.252 8.301 -1.464 1.00 42.41 C ATOM 317 OE1 GLU A 20 5.602 8.182 -2.656 1.00 52.10 O ATOM 318 OE2 GLU A 20 5.753 9.168 -0.716 1.00 24.34 O ATOM 0 H GLU A 20 2.036 5.904 -2.385 1.00 23.11 H new ATOM 0 HA GLU A 20 1.836 6.592 0.373 1.00 30.24 H new ATOM 0 HB2 GLU A 20 2.591 8.167 -2.139 1.00 10.52 H new ATOM 0 HB3 GLU A 20 2.663 8.868 -0.535 1.00 10.52 H new ATOM 0 HG2 GLU A 20 4.355 7.204 0.155 1.00 0.02 H new ATOM 0 HG3 GLU A 20 4.239 6.404 -1.401 1.00 0.02 H new ATOM 325 N ARG A 21 -0.445 7.846 -1.654 1.00 23.21 N ATOM 326 CA ARG A 21 -1.779 8.466 -1.715 1.00 62.23 C ATOM 327 C ARG A 21 -2.761 7.741 -0.767 1.00 4.14 C ATOM 328 O ARG A 21 -3.583 8.376 -0.105 1.00 22.53 O ATOM 329 CB ARG A 21 -2.306 8.442 -3.176 1.00 4.53 C ATOM 330 CG ARG A 21 -1.547 9.379 -4.145 1.00 24.02 C ATOM 331 CD ARG A 21 -1.991 9.212 -5.609 1.00 35.35 C ATOM 332 NE ARG A 21 -1.347 10.194 -6.501 1.00 12.22 N ATOM 333 CZ ARG A 21 -1.608 10.363 -7.786 1.00 25.43 C ATOM 334 NH1 ARG A 21 -2.427 9.571 -8.420 1.00 3.11 N ATOM 335 NH2 ARG A 21 -1.025 11.320 -8.438 1.00 51.45 N ATOM 0 H ARG A 21 -0.124 7.480 -2.550 1.00 23.21 H new ATOM 0 HA ARG A 21 -1.700 9.503 -1.388 1.00 62.23 H new ATOM 0 HB2 ARG A 21 -2.245 7.422 -3.554 1.00 4.53 H new ATOM 0 HB3 ARG A 21 -3.360 8.719 -3.174 1.00 4.53 H new ATOM 0 HG2 ARG A 21 -1.703 10.413 -3.839 1.00 24.02 H new ATOM 0 HG3 ARG A 21 -0.478 9.182 -4.070 1.00 24.02 H new ATOM 0 HD2 ARG A 21 -1.751 8.204 -5.947 1.00 35.35 H new ATOM 0 HD3 ARG A 21 -3.074 9.320 -5.673 1.00 35.35 H new ATOM 0 HE ARG A 21 -0.635 10.798 -6.089 1.00 12.22 H new ATOM 0 HH11 ARG A 21 -2.880 8.803 -7.924 1.00 3.11 H new ATOM 0 HH12 ARG A 21 -2.614 9.719 -9.412 1.00 3.11 H new ATOM 0 HH21 ARG A 21 -0.369 11.937 -7.959 1.00 51.45 H new ATOM 0 HH22 ARG A 21 -1.222 11.455 -9.430 1.00 51.45 H new ATOM 349 N LYS A 22 -2.636 6.402 -0.699 1.00 3.12 N ATOM 350 CA LYS A 22 -3.429 5.566 0.215 1.00 32.14 C ATOM 351 C LYS A 22 -2.946 5.733 1.680 1.00 23.42 C ATOM 352 O LYS A 22 -3.762 5.912 2.585 1.00 61.43 O ATOM 353 CB LYS A 22 -3.332 4.083 -0.211 1.00 63.44 C ATOM 354 CG LYS A 22 -4.251 3.129 0.586 1.00 33.44 C ATOM 355 CD LYS A 22 -5.749 3.297 0.245 1.00 33.12 C ATOM 356 CE LYS A 22 -6.076 2.857 -1.189 1.00 3.25 C ATOM 357 NZ LYS A 22 -7.525 2.960 -1.478 1.00 4.30 N ATOM 0 H LYS A 22 -1.983 5.872 -1.276 1.00 3.12 H new ATOM 0 HA LYS A 22 -4.469 5.888 0.161 1.00 32.14 H new ATOM 0 HB2 LYS A 22 -3.578 4.005 -1.270 1.00 63.44 H new ATOM 0 HB3 LYS A 22 -2.300 3.752 -0.098 1.00 63.44 H new ATOM 0 HG2 LYS A 22 -3.954 2.099 0.388 1.00 33.44 H new ATOM 0 HG3 LYS A 22 -4.106 3.303 1.652 1.00 33.44 H new ATOM 0 HD2 LYS A 22 -6.346 2.714 0.946 1.00 33.12 H new ATOM 0 HD3 LYS A 22 -6.034 4.341 0.376 1.00 33.12 H new ATOM 0 HE2 LYS A 22 -5.520 3.474 -1.895 1.00 3.25 H new ATOM 0 HE3 LYS A 22 -5.748 1.828 -1.338 1.00 3.25 H new ATOM 0 HZ1 LYS A 22 -7.707 2.654 -2.455 1.00 4.30 H new ATOM 0 HZ2 LYS A 22 -8.054 2.352 -0.821 1.00 4.30 H new ATOM 0 HZ3 LYS A 22 -7.833 3.946 -1.361 1.00 4.30 H new ATOM 371 N PHE A 23 -1.608 5.705 1.869 1.00 41.14 N ATOM 372 CA PHE A 23 -0.944 5.807 3.193 1.00 62.15 C ATOM 373 C PHE A 23 -1.293 7.138 3.907 1.00 62.34 C ATOM 374 O PHE A 23 -1.478 7.177 5.129 1.00 1.31 O ATOM 375 CB PHE A 23 0.594 5.657 3.002 1.00 63.45 C ATOM 376 CG PHE A 23 1.429 5.658 4.292 1.00 14.22 C ATOM 377 CD1 PHE A 23 1.486 4.528 5.108 1.00 43.33 C ATOM 378 CD2 PHE A 23 2.159 6.786 4.689 1.00 42.02 C ATOM 379 CE1 PHE A 23 2.240 4.522 6.268 1.00 13.30 C ATOM 380 CE2 PHE A 23 2.912 6.778 5.848 1.00 72.12 C ATOM 381 CZ PHE A 23 2.951 5.647 6.639 1.00 15.50 C ATOM 0 H PHE A 23 -0.948 5.610 1.097 1.00 41.14 H new ATOM 0 HA PHE A 23 -1.309 5.004 3.834 1.00 62.15 H new ATOM 0 HB2 PHE A 23 0.786 4.727 2.467 1.00 63.45 H new ATOM 0 HB3 PHE A 23 0.943 6.469 2.364 1.00 63.45 H new ATOM 0 HD1 PHE A 23 0.932 3.643 4.830 1.00 43.33 H new ATOM 0 HD2 PHE A 23 2.133 7.677 4.079 1.00 42.02 H new ATOM 0 HE1 PHE A 23 2.273 3.636 6.885 1.00 13.30 H new ATOM 0 HE2 PHE A 23 3.470 7.657 6.135 1.00 72.12 H new ATOM 0 HZ PHE A 23 3.537 5.642 7.547 1.00 15.50 H new ATOM 391 N SER A 24 -1.392 8.218 3.114 1.00 45.44 N ATOM 392 CA SER A 24 -1.759 9.568 3.590 1.00 51.24 C ATOM 393 C SER A 24 -3.175 9.615 4.207 1.00 52.41 C ATOM 394 O SER A 24 -3.402 10.292 5.219 1.00 43.12 O ATOM 395 CB SER A 24 -1.653 10.580 2.424 1.00 73.33 C ATOM 396 OG SER A 24 -1.890 11.908 2.859 1.00 1.22 O ATOM 0 H SER A 24 -1.217 8.180 2.110 1.00 45.44 H new ATOM 0 HA SER A 24 -1.058 9.836 4.381 1.00 51.24 H new ATOM 0 HB2 SER A 24 -0.662 10.516 1.975 1.00 73.33 H new ATOM 0 HB3 SER A 24 -2.372 10.318 1.648 1.00 73.33 H new ATOM 0 HG SER A 24 -1.814 12.520 2.098 1.00 1.22 H new ATOM 402 N HIS A 25 -4.127 8.881 3.596 1.00 24.04 N ATOM 403 CA HIS A 25 -5.541 8.855 4.045 1.00 14.42 C ATOM 404 C HIS A 25 -5.772 7.802 5.158 1.00 1.00 C ATOM 405 O HIS A 25 -6.578 8.029 6.066 1.00 64.10 O ATOM 406 CB HIS A 25 -6.479 8.602 2.829 1.00 73.34 C ATOM 407 CG HIS A 25 -6.524 9.748 1.843 1.00 10.00 C ATOM 408 ND1 HIS A 25 -7.676 10.442 1.532 1.00 0.21 N ATOM 409 CD2 HIS A 25 -5.547 10.328 1.104 1.00 21.21 C ATOM 410 CE1 HIS A 25 -7.402 11.382 0.654 1.00 14.41 C ATOM 411 NE2 HIS A 25 -6.122 11.333 0.383 1.00 44.32 N ATOM 0 H HIS A 25 -3.943 8.293 2.783 1.00 24.04 H new ATOM 0 HA HIS A 25 -5.778 9.828 4.476 1.00 14.42 H new ATOM 0 HB2 HIS A 25 -6.151 7.701 2.310 1.00 73.34 H new ATOM 0 HB3 HIS A 25 -7.488 8.410 3.194 1.00 73.34 H new ATOM 0 HD2 HIS A 25 -4.505 10.046 1.089 1.00 21.21 H new ATOM 0 HE1 HIS A 25 -8.112 12.076 0.229 1.00 14.41 H new ATOM 0 HE2 HIS A 25 -5.632 11.949 -0.265 1.00 44.32 H new ATOM 420 N GLN A 26 -5.044 6.668 5.094 1.00 40.41 N ATOM 421 CA GLN A 26 -5.135 5.574 6.091 1.00 34.32 C ATOM 422 C GLN A 26 -3.792 4.795 6.182 1.00 72.03 C ATOM 423 O GLN A 26 -3.180 4.451 5.168 1.00 41.13 O ATOM 424 CB GLN A 26 -6.320 4.622 5.753 1.00 21.15 C ATOM 425 CG GLN A 26 -6.169 3.801 4.453 1.00 33.23 C ATOM 426 CD GLN A 26 -7.452 3.067 4.047 1.00 14.53 C ATOM 427 OE1 GLN A 26 -8.250 3.572 3.268 1.00 43.11 O ATOM 428 NE2 GLN A 26 -7.682 1.894 4.598 1.00 31.14 N ATOM 0 H GLN A 26 -4.374 6.482 4.348 1.00 40.41 H new ATOM 0 HA GLN A 26 -5.328 6.015 7.069 1.00 34.32 H new ATOM 0 HB2 GLN A 26 -6.455 3.930 6.584 1.00 21.15 H new ATOM 0 HB3 GLN A 26 -7.231 5.216 5.682 1.00 21.15 H new ATOM 0 HG2 GLN A 26 -5.868 4.467 3.644 1.00 33.23 H new ATOM 0 HG3 GLN A 26 -5.368 3.073 4.582 1.00 33.23 H new ATOM 0 HE21 GLN A 26 -7.003 1.492 5.244 1.00 31.14 H new ATOM 0 HE22 GLN A 26 -8.539 1.387 4.379 1.00 31.14 H new ATOM 437 N LYS A 27 -3.337 4.555 7.417 1.00 55.41 N ATOM 438 CA LYS A 27 -2.069 3.836 7.704 1.00 33.11 C ATOM 439 C LYS A 27 -2.268 2.301 7.741 1.00 70.23 C ATOM 440 O LYS A 27 -1.298 1.538 7.629 1.00 41.44 O ATOM 441 CB LYS A 27 -1.514 4.332 9.062 1.00 12.21 C ATOM 442 CG LYS A 27 -1.302 5.866 9.143 1.00 71.13 C ATOM 443 CD LYS A 27 -0.260 6.372 8.120 1.00 73.22 C ATOM 444 CE LYS A 27 -0.108 7.899 8.120 1.00 62.43 C ATOM 445 NZ LYS A 27 -1.362 8.587 7.725 1.00 13.02 N ATOM 0 H LYS A 27 -3.834 4.852 8.257 1.00 55.41 H new ATOM 0 HA LYS A 27 -1.362 4.048 6.902 1.00 33.11 H new ATOM 0 HB2 LYS A 27 -2.199 4.029 9.854 1.00 12.21 H new ATOM 0 HB3 LYS A 27 -0.564 3.835 9.256 1.00 12.21 H new ATOM 0 HG2 LYS A 27 -2.252 6.371 8.969 1.00 71.13 H new ATOM 0 HG3 LYS A 27 -0.978 6.133 10.149 1.00 71.13 H new ATOM 0 HD2 LYS A 27 0.706 5.917 8.339 1.00 73.22 H new ATOM 0 HD3 LYS A 27 -0.549 6.042 7.122 1.00 73.22 H new ATOM 0 HE2 LYS A 27 0.190 8.233 9.114 1.00 62.43 H new ATOM 0 HE3 LYS A 27 0.691 8.183 7.435 1.00 62.43 H new ATOM 0 HZ1 LYS A 27 -1.178 9.604 7.607 1.00 13.02 H new ATOM 0 HZ2 LYS A 27 -1.707 8.191 6.827 1.00 13.02 H new ATOM 0 HZ3 LYS A 27 -2.081 8.449 8.463 1.00 13.02 H new ATOM 459 N TYR A 28 -3.527 1.869 7.939 1.00 21.01 N ATOM 460 CA TYR A 28 -3.910 0.437 7.988 1.00 64.33 C ATOM 461 C TYR A 28 -4.997 0.132 6.943 1.00 12.34 C ATOM 462 O TYR A 28 -6.017 0.825 6.872 1.00 35.42 O ATOM 463 CB TYR A 28 -4.425 0.055 9.401 1.00 60.11 C ATOM 464 CG TYR A 28 -3.366 0.180 10.501 1.00 12.54 C ATOM 465 CD1 TYR A 28 -2.477 -0.867 10.768 1.00 4.31 C ATOM 466 CD2 TYR A 28 -3.250 1.340 11.270 1.00 32.11 C ATOM 467 CE1 TYR A 28 -1.524 -0.758 11.759 1.00 13.43 C ATOM 468 CE2 TYR A 28 -2.299 1.449 12.257 1.00 13.12 C ATOM 469 CZ TYR A 28 -1.439 0.401 12.499 1.00 13.24 C ATOM 470 OH TYR A 28 -0.491 0.508 13.486 1.00 1.03 O ATOM 0 H TYR A 28 -4.315 2.503 8.071 1.00 21.01 H new ATOM 0 HA TYR A 28 -3.023 -0.155 7.763 1.00 64.33 H new ATOM 0 HB2 TYR A 28 -5.273 0.692 9.652 1.00 60.11 H new ATOM 0 HB3 TYR A 28 -4.792 -0.971 9.378 1.00 60.11 H new ATOM 0 HD1 TYR A 28 -2.538 -1.776 10.188 1.00 4.31 H new ATOM 0 HD2 TYR A 28 -3.920 2.167 11.086 1.00 32.11 H new ATOM 0 HE1 TYR A 28 -0.848 -1.577 11.954 1.00 13.43 H new ATOM 0 HE2 TYR A 28 -2.227 2.354 12.841 1.00 13.12 H new ATOM 0 HH TYR A 28 -0.562 1.387 13.914 1.00 1.03 H new ATOM 480 N LEU A 29 -4.761 -0.909 6.131 1.00 64.23 N ATOM 481 CA LEU A 29 -5.738 -1.414 5.146 1.00 53.43 C ATOM 482 C LEU A 29 -6.484 -2.649 5.691 1.00 72.03 C ATOM 483 O LEU A 29 -5.870 -3.542 6.287 1.00 63.44 O ATOM 484 CB LEU A 29 -5.012 -1.781 3.823 1.00 24.01 C ATOM 485 CG LEU A 29 -4.475 -0.580 2.995 1.00 42.23 C ATOM 486 CD1 LEU A 29 -3.637 -1.051 1.796 1.00 2.33 C ATOM 487 CD2 LEU A 29 -5.635 0.318 2.533 1.00 64.20 C ATOM 0 H LEU A 29 -3.884 -1.429 6.137 1.00 64.23 H new ATOM 0 HA LEU A 29 -6.468 -0.628 4.955 1.00 53.43 H new ATOM 0 HB2 LEU A 29 -4.176 -2.439 4.059 1.00 24.01 H new ATOM 0 HB3 LEU A 29 -5.700 -2.351 3.198 1.00 24.01 H new ATOM 0 HG LEU A 29 -3.821 0.005 3.642 1.00 42.23 H new ATOM 0 HD11 LEU A 29 -3.278 -0.185 1.240 1.00 2.33 H new ATOM 0 HD12 LEU A 29 -2.786 -1.631 2.152 1.00 2.33 H new ATOM 0 HD13 LEU A 29 -4.252 -1.671 1.144 1.00 2.33 H new ATOM 0 HD21 LEU A 29 -5.240 1.154 1.955 1.00 64.20 H new ATOM 0 HD22 LEU A 29 -6.319 -0.261 1.913 1.00 64.20 H new ATOM 0 HD23 LEU A 29 -6.169 0.699 3.403 1.00 64.20 H new ATOM 499 N SER A 30 -7.806 -2.695 5.473 1.00 74.33 N ATOM 500 CA SER A 30 -8.620 -3.910 5.711 1.00 52.24 C ATOM 501 C SER A 30 -8.343 -4.926 4.589 1.00 21.43 C ATOM 502 O SER A 30 -7.834 -4.541 3.538 1.00 61.03 O ATOM 503 CB SER A 30 -10.119 -3.547 5.753 1.00 41.15 C ATOM 504 OG SER A 30 -10.379 -2.562 6.744 1.00 14.44 O ATOM 0 H SER A 30 -8.344 -1.900 5.129 1.00 74.33 H new ATOM 0 HA SER A 30 -8.350 -4.350 6.671 1.00 52.24 H new ATOM 0 HB2 SER A 30 -10.434 -3.178 4.777 1.00 41.15 H new ATOM 0 HB3 SER A 30 -10.707 -4.441 5.961 1.00 41.15 H new ATOM 0 HG SER A 30 -10.252 -1.670 6.359 1.00 14.44 H new ATOM 510 N ALA A 31 -8.686 -6.207 4.807 1.00 3.11 N ATOM 511 CA ALA A 31 -8.423 -7.300 3.829 1.00 31.12 C ATOM 512 C ALA A 31 -8.984 -7.014 2.385 1.00 12.11 C ATOM 513 O ALA A 31 -8.249 -7.216 1.405 1.00 33.22 O ATOM 514 CB ALA A 31 -8.916 -8.651 4.386 1.00 63.24 C ATOM 0 H ALA A 31 -9.151 -6.523 5.658 1.00 3.11 H new ATOM 0 HA ALA A 31 -7.342 -7.350 3.701 1.00 31.12 H new ATOM 0 HB1 ALA A 31 -8.716 -9.439 3.659 1.00 63.24 H new ATOM 0 HB2 ALA A 31 -8.393 -8.874 5.316 1.00 63.24 H new ATOM 0 HB3 ALA A 31 -9.988 -8.597 4.577 1.00 63.24 H new ATOM 520 N PRO A 32 -10.271 -6.520 2.207 1.00 1.24 N ATOM 521 CA PRO A 32 -10.767 -6.066 0.875 1.00 52.13 C ATOM 522 C PRO A 32 -9.939 -4.905 0.263 1.00 13.25 C ATOM 523 O PRO A 32 -9.590 -4.945 -0.912 1.00 42.31 O ATOM 524 CB PRO A 32 -12.222 -5.612 1.164 1.00 41.22 C ATOM 525 CG PRO A 32 -12.613 -6.344 2.410 1.00 15.50 C ATOM 526 CD PRO A 32 -11.350 -6.429 3.234 1.00 0.03 C ATOM 0 HA PRO A 32 -10.689 -6.862 0.135 1.00 52.13 H new ATOM 0 HB2 PRO A 32 -12.278 -4.533 1.306 1.00 41.22 H new ATOM 0 HB3 PRO A 32 -12.885 -5.860 0.335 1.00 41.22 H new ATOM 0 HG2 PRO A 32 -13.399 -5.814 2.948 1.00 15.50 H new ATOM 0 HG3 PRO A 32 -12.999 -7.337 2.178 1.00 15.50 H new ATOM 0 HD2 PRO A 32 -11.226 -5.553 3.870 1.00 0.03 H new ATOM 0 HD3 PRO A 32 -11.356 -7.300 3.889 1.00 0.03 H new ATOM 534 N GLU A 33 -9.623 -3.885 1.089 1.00 70.32 N ATOM 535 CA GLU A 33 -8.941 -2.644 0.633 1.00 35.51 C ATOM 536 C GLU A 33 -7.486 -2.918 0.182 1.00 44.22 C ATOM 537 O GLU A 33 -7.008 -2.348 -0.796 1.00 61.20 O ATOM 538 CB GLU A 33 -8.936 -1.591 1.776 1.00 21.53 C ATOM 539 CG GLU A 33 -10.321 -1.310 2.386 1.00 51.31 C ATOM 540 CD GLU A 33 -10.299 -0.219 3.467 1.00 31.42 C ATOM 541 OE1 GLU A 33 -9.653 -0.426 4.514 1.00 1.24 O ATOM 542 OE2 GLU A 33 -10.929 0.841 3.284 1.00 25.30 O ATOM 0 H GLU A 33 -9.830 -3.893 2.088 1.00 70.32 H new ATOM 0 HA GLU A 33 -9.495 -2.263 -0.225 1.00 35.51 H new ATOM 0 HB2 GLU A 33 -8.267 -1.933 2.566 1.00 21.53 H new ATOM 0 HB3 GLU A 33 -8.525 -0.657 1.392 1.00 21.53 H new ATOM 0 HG2 GLU A 33 -11.006 -1.012 1.592 1.00 51.31 H new ATOM 0 HG3 GLU A 33 -10.714 -2.231 2.817 1.00 51.31 H new ATOM 549 N ARG A 34 -6.807 -3.801 0.916 1.00 40.51 N ATOM 550 CA ARG A 34 -5.404 -4.174 0.668 1.00 65.40 C ATOM 551 C ARG A 34 -5.262 -4.990 -0.638 1.00 72.25 C ATOM 552 O ARG A 34 -4.321 -4.778 -1.414 1.00 44.32 O ATOM 553 CB ARG A 34 -4.892 -4.970 1.883 1.00 43.02 C ATOM 554 CG ARG A 34 -3.382 -5.272 1.894 1.00 45.14 C ATOM 555 CD ARG A 34 -2.994 -6.109 3.121 1.00 23.22 C ATOM 556 NE ARG A 34 -3.814 -7.329 3.201 1.00 60.14 N ATOM 557 CZ ARG A 34 -4.176 -7.952 4.297 1.00 42.14 C ATOM 558 NH1 ARG A 34 -3.783 -7.550 5.470 1.00 24.21 N ATOM 559 NH2 ARG A 34 -4.946 -8.987 4.193 1.00 34.22 N ATOM 0 H ARG A 34 -7.218 -4.287 1.713 1.00 40.51 H new ATOM 0 HA ARG A 34 -4.803 -3.274 0.540 1.00 65.40 H new ATOM 0 HB2 ARG A 34 -5.140 -4.416 2.788 1.00 43.02 H new ATOM 0 HB3 ARG A 34 -5.433 -5.915 1.930 1.00 43.02 H new ATOM 0 HG2 ARG A 34 -3.108 -5.806 0.984 1.00 45.14 H new ATOM 0 HG3 ARG A 34 -2.821 -4.337 1.896 1.00 45.14 H new ATOM 0 HD2 ARG A 34 -1.939 -6.377 3.065 1.00 23.22 H new ATOM 0 HD3 ARG A 34 -3.125 -5.517 4.027 1.00 23.22 H new ATOM 0 HE ARG A 34 -4.132 -7.729 2.318 1.00 60.14 H new ATOM 0 HH11 ARG A 34 -3.179 -6.732 5.553 1.00 24.21 H new ATOM 0 HH12 ARG A 34 -4.079 -8.052 6.307 1.00 24.21 H new ATOM 0 HH21 ARG A 34 -5.257 -9.301 3.274 1.00 34.22 H new ATOM 0 HH22 ARG A 34 -5.242 -9.489 5.030 1.00 34.22 H new ATOM 573 N ALA A 35 -6.220 -5.911 -0.864 1.00 74.52 N ATOM 574 CA ALA A 35 -6.341 -6.671 -2.127 1.00 13.33 C ATOM 575 C ALA A 35 -6.694 -5.743 -3.320 1.00 15.41 C ATOM 576 O ALA A 35 -6.158 -5.909 -4.425 1.00 31.22 O ATOM 577 CB ALA A 35 -7.394 -7.781 -1.967 1.00 41.25 C ATOM 0 H ALA A 35 -6.933 -6.150 -0.175 1.00 74.52 H new ATOM 0 HA ALA A 35 -5.375 -7.125 -2.347 1.00 13.33 H new ATOM 0 HB1 ALA A 35 -7.480 -8.338 -2.900 1.00 41.25 H new ATOM 0 HB2 ALA A 35 -7.092 -8.457 -1.167 1.00 41.25 H new ATOM 0 HB3 ALA A 35 -8.358 -7.335 -1.721 1.00 41.25 H new ATOM 583 N HIS A 36 -7.572 -4.751 -3.050 1.00 75.05 N ATOM 584 CA HIS A 36 -8.044 -3.767 -4.052 1.00 31.32 C ATOM 585 C HIS A 36 -6.887 -2.854 -4.537 1.00 25.13 C ATOM 586 O HIS A 36 -6.813 -2.523 -5.716 1.00 64.21 O ATOM 587 CB HIS A 36 -9.193 -2.921 -3.444 1.00 64.31 C ATOM 588 CG HIS A 36 -9.866 -1.954 -4.395 1.00 71.13 C ATOM 589 ND1 HIS A 36 -11.006 -2.267 -5.105 1.00 31.24 N ATOM 590 CD2 HIS A 36 -9.577 -0.667 -4.727 1.00 13.45 C ATOM 591 CE1 HIS A 36 -11.380 -1.228 -5.819 1.00 45.45 C ATOM 592 NE2 HIS A 36 -10.533 -0.247 -5.607 1.00 70.23 N ATOM 0 H HIS A 36 -7.976 -4.609 -2.124 1.00 75.05 H new ATOM 0 HA HIS A 36 -8.416 -4.308 -4.922 1.00 31.32 H new ATOM 0 HB2 HIS A 36 -9.949 -3.599 -3.048 1.00 64.31 H new ATOM 0 HB3 HIS A 36 -8.797 -2.357 -2.600 1.00 64.31 H new ATOM 0 HD2 HIS A 36 -8.744 -0.084 -4.362 1.00 13.45 H new ATOM 0 HE1 HIS A 36 -12.240 -1.188 -6.471 1.00 45.45 H new ATOM 0 HE2 HIS A 36 -10.581 0.679 -6.031 1.00 70.23 H new ATOM 601 N LEU A 37 -6.004 -2.449 -3.607 1.00 74.12 N ATOM 602 CA LEU A 37 -4.824 -1.612 -3.927 1.00 1.12 C ATOM 603 C LEU A 37 -3.727 -2.448 -4.631 1.00 13.02 C ATOM 604 O LEU A 37 -3.114 -1.991 -5.610 1.00 40.35 O ATOM 605 CB LEU A 37 -4.263 -0.959 -2.631 1.00 14.55 C ATOM 606 CG LEU A 37 -3.017 -0.020 -2.814 1.00 11.23 C ATOM 607 CD1 LEU A 37 -3.316 1.147 -3.783 1.00 60.24 C ATOM 608 CD2 LEU A 37 -2.500 0.501 -1.457 1.00 4.13 C ATOM 0 H LEU A 37 -6.083 -2.688 -2.619 1.00 74.12 H new ATOM 0 HA LEU A 37 -5.138 -0.823 -4.611 1.00 1.12 H new ATOM 0 HB2 LEU A 37 -5.061 -0.382 -2.164 1.00 14.55 H new ATOM 0 HB3 LEU A 37 -3.995 -1.754 -1.935 1.00 14.55 H new ATOM 0 HG LEU A 37 -2.226 -0.621 -3.262 1.00 11.23 H new ATOM 0 HD11 LEU A 37 -2.429 1.773 -3.883 1.00 60.24 H new ATOM 0 HD12 LEU A 37 -3.590 0.748 -4.760 1.00 60.24 H new ATOM 0 HD13 LEU A 37 -4.140 1.744 -3.391 1.00 60.24 H new ATOM 0 HD21 LEU A 37 -1.638 1.147 -1.620 1.00 4.13 H new ATOM 0 HD22 LEU A 37 -3.288 1.066 -0.960 1.00 4.13 H new ATOM 0 HD23 LEU A 37 -2.208 -0.342 -0.831 1.00 4.13 H new ATOM 620 N ALA A 38 -3.503 -3.674 -4.117 1.00 54.12 N ATOM 621 CA ALA A 38 -2.488 -4.608 -4.644 1.00 13.04 C ATOM 622 C ALA A 38 -2.722 -4.953 -6.132 1.00 63.33 C ATOM 623 O ALA A 38 -1.781 -4.937 -6.916 1.00 14.20 O ATOM 624 CB ALA A 38 -2.450 -5.886 -3.789 1.00 33.41 C ATOM 0 H ALA A 38 -4.023 -4.045 -3.322 1.00 54.12 H new ATOM 0 HA ALA A 38 -1.522 -4.107 -4.584 1.00 13.04 H new ATOM 0 HB1 ALA A 38 -1.698 -6.568 -4.187 1.00 33.41 H new ATOM 0 HB2 ALA A 38 -2.198 -5.628 -2.760 1.00 33.41 H new ATOM 0 HB3 ALA A 38 -3.427 -6.369 -3.813 1.00 33.41 H new ATOM 630 N LYS A 39 -3.988 -5.243 -6.514 1.00 20.44 N ATOM 631 CA LYS A 39 -4.344 -5.584 -7.919 1.00 45.14 C ATOM 632 C LYS A 39 -4.142 -4.392 -8.896 1.00 42.42 C ATOM 633 O LYS A 39 -3.804 -4.601 -10.067 1.00 65.34 O ATOM 634 CB LYS A 39 -5.801 -6.106 -8.011 1.00 42.15 C ATOM 635 CG LYS A 39 -6.887 -5.071 -7.632 1.00 43.32 C ATOM 636 CD LYS A 39 -8.327 -5.571 -7.880 1.00 3.35 C ATOM 637 CE LYS A 39 -8.608 -5.846 -9.368 1.00 73.24 C ATOM 638 NZ LYS A 39 -10.026 -6.214 -9.609 1.00 41.04 N ATOM 0 H LYS A 39 -4.781 -5.249 -5.873 1.00 20.44 H new ATOM 0 HA LYS A 39 -3.659 -6.375 -8.226 1.00 45.14 H new ATOM 0 HB2 LYS A 39 -5.985 -6.449 -9.029 1.00 42.15 H new ATOM 0 HB3 LYS A 39 -5.903 -6.974 -7.359 1.00 42.15 H new ATOM 0 HG2 LYS A 39 -6.778 -4.810 -6.579 1.00 43.32 H new ATOM 0 HG3 LYS A 39 -6.724 -4.158 -8.205 1.00 43.32 H new ATOM 0 HD2 LYS A 39 -8.495 -6.483 -7.307 1.00 3.35 H new ATOM 0 HD3 LYS A 39 -9.034 -4.828 -7.511 1.00 3.35 H new ATOM 0 HE2 LYS A 39 -8.359 -4.961 -9.953 1.00 73.24 H new ATOM 0 HE3 LYS A 39 -7.961 -6.651 -9.716 1.00 73.24 H new ATOM 0 HZ1 LYS A 39 -10.171 -6.391 -10.624 1.00 41.04 H new ATOM 0 HZ2 LYS A 39 -10.258 -7.074 -9.071 1.00 41.04 H new ATOM 0 HZ3 LYS A 39 -10.644 -5.436 -9.301 1.00 41.04 H new ATOM 652 N ASN A 40 -4.365 -3.155 -8.402 1.00 33.15 N ATOM 653 CA ASN A 40 -4.116 -1.914 -9.182 1.00 14.20 C ATOM 654 C ASN A 40 -2.621 -1.779 -9.569 1.00 0.23 C ATOM 655 O ASN A 40 -2.288 -1.310 -10.659 1.00 40.42 O ATOM 656 CB ASN A 40 -4.564 -0.653 -8.384 1.00 0.12 C ATOM 657 CG ASN A 40 -6.052 -0.636 -8.041 1.00 33.30 C ATOM 658 OD1 ASN A 40 -6.869 -1.225 -8.735 1.00 34.43 O ATOM 659 ND2 ASN A 40 -6.419 0.059 -6.983 1.00 54.14 N ATOM 0 H ASN A 40 -4.719 -2.984 -7.461 1.00 33.15 H new ATOM 0 HA ASN A 40 -4.707 -1.986 -10.095 1.00 14.20 H new ATOM 0 HB2 ASN A 40 -3.987 -0.595 -7.461 1.00 0.12 H new ATOM 0 HB3 ASN A 40 -4.325 0.237 -8.966 1.00 0.12 H new ATOM 0 HD21 ASN A 40 -7.405 0.115 -6.726 1.00 54.14 H new ATOM 0 HD22 ASN A 40 -5.717 0.541 -6.421 1.00 54.14 H new ATOM 666 N LEU A 41 -1.730 -2.198 -8.662 1.00 62.23 N ATOM 667 CA LEU A 41 -0.261 -2.079 -8.840 1.00 4.43 C ATOM 668 C LEU A 41 0.413 -3.460 -9.053 1.00 35.54 C ATOM 669 O LEU A 41 1.642 -3.567 -9.001 1.00 32.21 O ATOM 670 CB LEU A 41 0.313 -1.353 -7.596 1.00 51.22 C ATOM 671 CG LEU A 41 -0.317 0.046 -7.293 1.00 43.21 C ATOM 672 CD1 LEU A 41 0.220 0.636 -5.977 1.00 1.44 C ATOM 673 CD2 LEU A 41 -0.106 1.023 -8.473 1.00 52.11 C ATOM 0 H LEU A 41 -1.999 -2.631 -7.779 1.00 62.23 H new ATOM 0 HA LEU A 41 -0.049 -1.503 -9.741 1.00 4.43 H new ATOM 0 HB2 LEU A 41 0.173 -1.993 -6.725 1.00 51.22 H new ATOM 0 HB3 LEU A 41 1.387 -1.228 -7.731 1.00 51.22 H new ATOM 0 HG LEU A 41 -1.390 -0.100 -7.170 1.00 43.21 H new ATOM 0 HD11 LEU A 41 -0.240 1.608 -5.800 1.00 1.44 H new ATOM 0 HD12 LEU A 41 -0.020 -0.035 -5.152 1.00 1.44 H new ATOM 0 HD13 LEU A 41 1.301 0.754 -6.046 1.00 1.44 H new ATOM 0 HD21 LEU A 41 -0.555 1.987 -8.232 1.00 52.11 H new ATOM 0 HD22 LEU A 41 0.961 1.154 -8.650 1.00 52.11 H new ATOM 0 HD23 LEU A 41 -0.576 0.618 -9.369 1.00 52.11 H new ATOM 685 N LYS A 42 -0.409 -4.515 -9.294 1.00 54.20 N ATOM 686 CA LYS A 42 0.054 -5.917 -9.511 1.00 5.13 C ATOM 687 C LYS A 42 0.934 -6.486 -8.361 1.00 13.20 C ATOM 688 O LYS A 42 1.602 -7.508 -8.536 1.00 72.52 O ATOM 689 CB LYS A 42 0.742 -6.051 -10.913 1.00 14.43 C ATOM 690 CG LYS A 42 -0.232 -6.355 -12.079 1.00 70.43 C ATOM 691 CD LYS A 42 -1.414 -5.357 -12.198 1.00 74.12 C ATOM 692 CE LYS A 42 -2.433 -5.769 -13.277 1.00 33.54 C ATOM 693 NZ LYS A 42 -3.635 -4.891 -13.284 1.00 62.15 N ATOM 0 H LYS A 42 -1.423 -4.418 -9.344 1.00 54.20 H new ATOM 0 HA LYS A 42 -0.838 -6.544 -9.498 1.00 5.13 H new ATOM 0 HB2 LYS A 42 1.274 -5.125 -11.133 1.00 14.43 H new ATOM 0 HB3 LYS A 42 1.488 -6.844 -10.863 1.00 14.43 H new ATOM 0 HG2 LYS A 42 0.327 -6.352 -13.015 1.00 70.43 H new ATOM 0 HG3 LYS A 42 -0.632 -7.361 -11.950 1.00 70.43 H new ATOM 0 HD2 LYS A 42 -1.920 -5.283 -11.235 1.00 74.12 H new ATOM 0 HD3 LYS A 42 -1.025 -4.366 -12.431 1.00 74.12 H new ATOM 0 HE2 LYS A 42 -1.955 -5.735 -14.256 1.00 33.54 H new ATOM 0 HE3 LYS A 42 -2.741 -6.801 -13.108 1.00 33.54 H new ATOM 0 HZ1 LYS A 42 -4.433 -5.399 -13.716 1.00 62.15 H new ATOM 0 HZ2 LYS A 42 -3.879 -4.629 -12.308 1.00 62.15 H new ATOM 0 HZ3 LYS A 42 -3.434 -4.031 -13.833 1.00 62.15 H new ATOM 707 N LEU A 43 0.887 -5.842 -7.182 1.00 34.24 N ATOM 708 CA LEU A 43 1.581 -6.305 -5.962 1.00 2.02 C ATOM 709 C LEU A 43 0.764 -7.420 -5.267 1.00 70.43 C ATOM 710 O LEU A 43 -0.355 -7.743 -5.682 1.00 14.25 O ATOM 711 CB LEU A 43 1.774 -5.111 -4.981 1.00 45.22 C ATOM 712 CG LEU A 43 2.664 -3.938 -5.492 1.00 21.52 C ATOM 713 CD1 LEU A 43 2.638 -2.740 -4.515 1.00 2.20 C ATOM 714 CD2 LEU A 43 4.111 -4.409 -5.760 1.00 70.44 C ATOM 0 H LEU A 43 0.363 -4.978 -7.045 1.00 34.24 H new ATOM 0 HA LEU A 43 2.555 -6.705 -6.245 1.00 2.02 H new ATOM 0 HB2 LEU A 43 0.791 -4.711 -4.730 1.00 45.22 H new ATOM 0 HB3 LEU A 43 2.208 -5.493 -4.057 1.00 45.22 H new ATOM 0 HG LEU A 43 2.244 -3.598 -6.439 1.00 21.52 H new ATOM 0 HD11 LEU A 43 3.269 -1.940 -4.903 1.00 2.20 H new ATOM 0 HD12 LEU A 43 1.615 -2.377 -4.411 1.00 2.20 H new ATOM 0 HD13 LEU A 43 3.011 -3.057 -3.541 1.00 2.20 H new ATOM 0 HD21 LEU A 43 4.707 -3.569 -6.115 1.00 70.44 H new ATOM 0 HD22 LEU A 43 4.544 -4.797 -4.838 1.00 70.44 H new ATOM 0 HD23 LEU A 43 4.104 -5.194 -6.516 1.00 70.44 H new ATOM 726 N THR A 44 1.326 -7.996 -4.201 1.00 4.10 N ATOM 727 CA THR A 44 0.588 -8.903 -3.297 1.00 40.32 C ATOM 728 C THR A 44 0.211 -8.135 -2.022 1.00 61.30 C ATOM 729 O THR A 44 0.843 -7.115 -1.695 1.00 43.11 O ATOM 730 CB THR A 44 1.415 -10.173 -2.902 1.00 62.44 C ATOM 731 OG1 THR A 44 2.570 -9.797 -2.131 1.00 3.45 O ATOM 732 CG2 THR A 44 1.851 -10.980 -4.139 1.00 13.22 C ATOM 0 H THR A 44 2.300 -7.852 -3.935 1.00 4.10 H new ATOM 0 HA THR A 44 -0.298 -9.246 -3.831 1.00 40.32 H new ATOM 0 HB THR A 44 0.767 -10.809 -2.299 1.00 62.44 H new ATOM 0 HG1 THR A 44 3.077 -10.600 -1.889 1.00 3.45 H new ATOM 0 HG21 THR A 44 2.422 -11.853 -3.821 1.00 13.22 H new ATOM 0 HG22 THR A 44 0.969 -11.305 -4.691 1.00 13.22 H new ATOM 0 HG23 THR A 44 2.471 -10.355 -4.781 1.00 13.22 H new ATOM 740 N GLU A 45 -0.825 -8.617 -1.324 1.00 73.31 N ATOM 741 CA GLU A 45 -1.289 -8.032 -0.048 1.00 71.14 C ATOM 742 C GLU A 45 -0.153 -7.883 0.997 1.00 65.15 C ATOM 743 O GLU A 45 -0.097 -6.876 1.708 1.00 2.13 O ATOM 744 CB GLU A 45 -2.445 -8.876 0.534 1.00 55.32 C ATOM 745 CG GLU A 45 -3.726 -8.863 -0.323 1.00 2.10 C ATOM 746 CD GLU A 45 -4.923 -9.508 0.388 1.00 41.32 C ATOM 747 OE1 GLU A 45 -5.557 -8.832 1.226 1.00 72.43 O ATOM 748 OE2 GLU A 45 -5.219 -10.694 0.134 1.00 74.33 O ATOM 0 H GLU A 45 -1.370 -9.425 -1.624 1.00 73.31 H new ATOM 0 HA GLU A 45 -1.644 -7.026 -0.271 1.00 71.14 H new ATOM 0 HB2 GLU A 45 -2.107 -9.906 0.648 1.00 55.32 H new ATOM 0 HB3 GLU A 45 -2.684 -8.507 1.531 1.00 55.32 H new ATOM 0 HG2 GLU A 45 -3.974 -7.834 -0.582 1.00 2.10 H new ATOM 0 HG3 GLU A 45 -3.537 -9.390 -1.258 1.00 2.10 H new ATOM 755 N THR A 46 0.744 -8.888 1.076 1.00 51.04 N ATOM 756 CA THR A 46 1.905 -8.860 1.998 1.00 14.14 C ATOM 757 C THR A 46 2.911 -7.741 1.621 1.00 73.13 C ATOM 758 O THR A 46 3.394 -7.029 2.498 1.00 41.43 O ATOM 759 CB THR A 46 2.636 -10.246 2.053 1.00 2.33 C ATOM 760 OG1 THR A 46 1.688 -11.279 2.376 1.00 23.54 O ATOM 761 CG2 THR A 46 3.753 -10.276 3.109 1.00 65.12 C ATOM 0 H THR A 46 0.688 -9.735 0.510 1.00 51.04 H new ATOM 0 HA THR A 46 1.508 -8.643 2.990 1.00 14.14 H new ATOM 0 HB THR A 46 3.082 -10.410 1.072 1.00 2.33 H new ATOM 0 HG1 THR A 46 2.146 -12.145 2.408 1.00 23.54 H new ATOM 0 HG21 THR A 46 4.228 -11.257 3.108 1.00 65.12 H new ATOM 0 HG22 THR A 46 4.495 -9.513 2.875 1.00 65.12 H new ATOM 0 HG23 THR A 46 3.328 -10.080 4.094 1.00 65.12 H new ATOM 769 N GLN A 47 3.201 -7.588 0.306 1.00 35.33 N ATOM 770 CA GLN A 47 4.080 -6.501 -0.216 1.00 34.23 C ATOM 771 C GLN A 47 3.555 -5.102 0.176 1.00 61.22 C ATOM 772 O GLN A 47 4.314 -4.261 0.665 1.00 63.33 O ATOM 773 CB GLN A 47 4.199 -6.583 -1.765 1.00 75.30 C ATOM 774 CG GLN A 47 5.027 -7.769 -2.286 1.00 35.34 C ATOM 775 CD GLN A 47 4.985 -7.883 -3.809 1.00 3.43 C ATOM 776 OE1 GLN A 47 4.160 -8.580 -4.371 1.00 2.44 O ATOM 777 NE2 GLN A 47 5.835 -7.160 -4.487 1.00 34.11 N ATOM 0 H GLN A 47 2.839 -8.206 -0.420 1.00 35.33 H new ATOM 0 HA GLN A 47 5.062 -6.644 0.236 1.00 34.23 H new ATOM 0 HB2 GLN A 47 3.197 -6.643 -2.190 1.00 75.30 H new ATOM 0 HB3 GLN A 47 4.645 -5.658 -2.131 1.00 75.30 H new ATOM 0 HG2 GLN A 47 6.061 -7.657 -1.961 1.00 35.34 H new ATOM 0 HG3 GLN A 47 4.652 -8.692 -1.845 1.00 35.34 H new ATOM 0 HE21 GLN A 47 6.518 -6.583 -3.997 1.00 34.11 H new ATOM 0 HE22 GLN A 47 5.816 -7.172 -5.507 1.00 34.11 H new ATOM 786 N VAL A 48 2.248 -4.887 -0.057 1.00 52.42 N ATOM 787 CA VAL A 48 1.550 -3.634 0.293 1.00 71.33 C ATOM 788 C VAL A 48 1.596 -3.357 1.823 1.00 12.51 C ATOM 789 O VAL A 48 1.974 -2.265 2.240 1.00 25.52 O ATOM 790 CB VAL A 48 0.057 -3.676 -0.208 1.00 23.11 C ATOM 791 CG1 VAL A 48 -0.729 -2.412 0.203 1.00 21.31 C ATOM 792 CG2 VAL A 48 -0.004 -3.882 -1.740 1.00 65.20 C ATOM 0 H VAL A 48 1.642 -5.580 -0.496 1.00 52.42 H new ATOM 0 HA VAL A 48 2.071 -2.818 -0.208 1.00 71.33 H new ATOM 0 HB VAL A 48 -0.420 -4.527 0.277 1.00 23.11 H new ATOM 0 HG11 VAL A 48 -1.753 -2.485 -0.164 1.00 21.31 H new ATOM 0 HG12 VAL A 48 -0.738 -2.326 1.290 1.00 21.31 H new ATOM 0 HG13 VAL A 48 -0.252 -1.531 -0.226 1.00 21.31 H new ATOM 0 HG21 VAL A 48 -1.045 -3.908 -2.063 1.00 65.20 H new ATOM 0 HG22 VAL A 48 0.510 -3.060 -2.238 1.00 65.20 H new ATOM 0 HG23 VAL A 48 0.480 -4.824 -2.000 1.00 65.20 H new ATOM 802 N LYS A 49 1.240 -4.370 2.636 1.00 60.43 N ATOM 803 CA LYS A 49 1.163 -4.245 4.111 1.00 42.31 C ATOM 804 C LYS A 49 2.543 -3.915 4.736 1.00 4.45 C ATOM 805 O LYS A 49 2.653 -3.000 5.564 1.00 72.45 O ATOM 806 CB LYS A 49 0.605 -5.548 4.731 1.00 44.31 C ATOM 807 CG LYS A 49 0.356 -5.475 6.259 1.00 53.34 C ATOM 808 CD LYS A 49 -0.010 -6.846 6.872 1.00 41.21 C ATOM 809 CE LYS A 49 1.125 -7.880 6.731 1.00 62.12 C ATOM 810 NZ LYS A 49 0.726 -9.207 7.256 1.00 20.23 N ATOM 0 H LYS A 49 0.997 -5.299 2.293 1.00 60.43 H new ATOM 0 HA LYS A 49 0.489 -3.418 4.333 1.00 42.31 H new ATOM 0 HB2 LYS A 49 -0.332 -5.800 4.234 1.00 44.31 H new ATOM 0 HB3 LYS A 49 1.302 -6.361 4.527 1.00 44.31 H new ATOM 0 HG2 LYS A 49 1.249 -5.089 6.750 1.00 53.34 H new ATOM 0 HG3 LYS A 49 -0.448 -4.767 6.458 1.00 53.34 H new ATOM 0 HD2 LYS A 49 -0.249 -6.716 7.927 1.00 41.21 H new ATOM 0 HD3 LYS A 49 -0.908 -7.229 6.387 1.00 41.21 H new ATOM 0 HE2 LYS A 49 1.404 -7.973 5.681 1.00 62.12 H new ATOM 0 HE3 LYS A 49 2.007 -7.527 7.266 1.00 62.12 H new ATOM 0 HZ1 LYS A 49 1.514 -9.876 7.144 1.00 20.23 H new ATOM 0 HZ2 LYS A 49 0.483 -9.123 8.264 1.00 20.23 H new ATOM 0 HZ3 LYS A 49 -0.100 -9.555 6.729 1.00 20.23 H new ATOM 824 N ILE A 50 3.588 -4.669 4.330 1.00 11.54 N ATOM 825 CA ILE A 50 4.964 -4.445 4.819 1.00 24.03 C ATOM 826 C ILE A 50 5.510 -3.086 4.315 1.00 54.15 C ATOM 827 O ILE A 50 6.248 -2.437 5.045 1.00 33.44 O ATOM 828 CB ILE A 50 5.959 -5.608 4.433 1.00 32.43 C ATOM 829 CG1 ILE A 50 5.426 -6.993 4.929 1.00 31.21 C ATOM 830 CG2 ILE A 50 7.378 -5.348 5.018 1.00 4.42 C ATOM 831 CD1 ILE A 50 6.314 -8.177 4.560 1.00 30.43 C ATOM 0 H ILE A 50 3.504 -5.438 3.665 1.00 11.54 H new ATOM 0 HA ILE A 50 4.902 -4.432 5.907 1.00 24.03 H new ATOM 0 HB ILE A 50 6.028 -5.630 3.345 1.00 32.43 H new ATOM 0 HG12 ILE A 50 5.317 -6.960 6.013 1.00 31.21 H new ATOM 0 HG13 ILE A 50 4.432 -7.156 4.513 1.00 31.21 H new ATOM 0 HG21 ILE A 50 8.043 -6.165 4.737 1.00 4.42 H new ATOM 0 HG22 ILE A 50 7.768 -4.410 4.623 1.00 4.42 H new ATOM 0 HG23 ILE A 50 7.318 -5.287 6.105 1.00 4.42 H new ATOM 0 HD11 ILE A 50 5.871 -9.097 4.942 1.00 30.43 H new ATOM 0 HD12 ILE A 50 6.404 -8.240 3.476 1.00 30.43 H new ATOM 0 HD13 ILE A 50 7.303 -8.041 4.999 1.00 30.43 H new ATOM 843 N TRP A 51 5.129 -2.657 3.081 1.00 1.54 N ATOM 844 CA TRP A 51 5.466 -1.301 2.569 1.00 35.24 C ATOM 845 C TRP A 51 4.941 -0.228 3.547 1.00 0.11 C ATOM 846 O TRP A 51 5.720 0.582 4.021 1.00 43.22 O ATOM 847 CB TRP A 51 4.905 -1.058 1.134 1.00 32.32 C ATOM 848 CG TRP A 51 5.268 0.303 0.530 1.00 21.13 C ATOM 849 CD1 TRP A 51 6.363 0.614 -0.233 1.00 24.32 C ATOM 850 CD2 TRP A 51 4.541 1.535 0.672 1.00 71.21 C ATOM 851 NE1 TRP A 51 6.342 1.939 -0.583 1.00 4.02 N ATOM 852 CE2 TRP A 51 5.241 2.525 -0.038 1.00 13.24 C ATOM 853 CE3 TRP A 51 3.360 1.888 1.321 1.00 21.13 C ATOM 854 CZ2 TRP A 51 4.806 3.842 -0.097 1.00 72.43 C ATOM 855 CZ3 TRP A 51 2.928 3.191 1.272 1.00 4.40 C ATOM 856 CH2 TRP A 51 3.646 4.156 0.561 1.00 22.43 C ATOM 0 H TRP A 51 4.592 -3.227 2.427 1.00 1.54 H new ATOM 0 HA TRP A 51 6.552 -1.230 2.502 1.00 35.24 H new ATOM 0 HB2 TRP A 51 5.275 -1.844 0.475 1.00 32.32 H new ATOM 0 HB3 TRP A 51 3.819 -1.151 1.162 1.00 32.32 H new ATOM 0 HD1 TRP A 51 7.134 -0.086 -0.518 1.00 24.32 H new ATOM 0 HE1 TRP A 51 7.039 2.410 -1.159 1.00 4.02 H new ATOM 0 HE3 TRP A 51 2.790 1.144 1.858 1.00 21.13 H new ATOM 0 HZ2 TRP A 51 5.361 4.591 -0.641 1.00 72.43 H new ATOM 0 HZ3 TRP A 51 2.023 3.473 1.789 1.00 4.40 H new ATOM 0 HH2 TRP A 51 3.279 5.171 0.529 1.00 22.43 H new ATOM 867 N PHE A 52 3.620 -0.265 3.852 1.00 31.43 N ATOM 868 CA PHE A 52 2.978 0.616 4.868 1.00 12.00 C ATOM 869 C PHE A 52 3.755 0.608 6.215 1.00 21.43 C ATOM 870 O PHE A 52 4.003 1.665 6.791 1.00 61.23 O ATOM 871 CB PHE A 52 1.484 0.209 5.093 1.00 61.30 C ATOM 872 CG PHE A 52 0.497 0.766 4.057 1.00 42.24 C ATOM 873 CD1 PHE A 52 0.604 0.436 2.707 1.00 61.11 C ATOM 874 CD2 PHE A 52 -0.537 1.625 4.431 1.00 20.51 C ATOM 875 CE1 PHE A 52 -0.277 0.942 1.773 1.00 11.22 C ATOM 876 CE2 PHE A 52 -1.421 2.128 3.496 1.00 3.25 C ATOM 877 CZ PHE A 52 -1.286 1.788 2.168 1.00 63.12 C ATOM 0 H PHE A 52 2.967 -0.906 3.402 1.00 31.43 H new ATOM 0 HA PHE A 52 3.007 1.633 4.478 1.00 12.00 H new ATOM 0 HB2 PHE A 52 1.415 -0.879 5.090 1.00 61.30 H new ATOM 0 HB3 PHE A 52 1.177 0.545 6.083 1.00 61.30 H new ATOM 0 HD1 PHE A 52 1.392 -0.229 2.386 1.00 61.11 H new ATOM 0 HD2 PHE A 52 -0.648 1.901 5.469 1.00 20.51 H new ATOM 0 HE1 PHE A 52 -0.174 0.673 0.732 1.00 11.22 H new ATOM 0 HE2 PHE A 52 -2.218 2.788 3.806 1.00 3.25 H new ATOM 0 HZ PHE A 52 -1.973 2.186 1.436 1.00 63.12 H new ATOM 887 N GLN A 53 4.163 -0.597 6.671 1.00 43.32 N ATOM 888 CA GLN A 53 4.967 -0.778 7.909 1.00 60.01 C ATOM 889 C GLN A 53 6.366 -0.086 7.810 1.00 53.24 C ATOM 890 O GLN A 53 6.827 0.529 8.779 1.00 71.14 O ATOM 891 CB GLN A 53 5.125 -2.297 8.211 1.00 33.24 C ATOM 892 CG GLN A 53 5.952 -2.629 9.474 1.00 41.11 C ATOM 893 CD GLN A 53 6.132 -4.132 9.692 1.00 74.45 C ATOM 894 OE1 GLN A 53 5.342 -4.772 10.369 1.00 34.24 O ATOM 895 NE2 GLN A 53 7.156 -4.713 9.096 1.00 54.41 N ATOM 0 H GLN A 53 3.947 -1.473 6.195 1.00 43.32 H new ATOM 0 HA GLN A 53 4.435 -0.297 8.729 1.00 60.01 H new ATOM 0 HB2 GLN A 53 4.133 -2.736 8.319 1.00 33.24 H new ATOM 0 HB3 GLN A 53 5.594 -2.776 7.352 1.00 33.24 H new ATOM 0 HG2 GLN A 53 6.932 -2.159 9.394 1.00 41.11 H new ATOM 0 HG3 GLN A 53 5.462 -2.197 10.347 1.00 41.11 H new ATOM 0 HE21 GLN A 53 7.802 -4.157 8.536 1.00 54.41 H new ATOM 0 HE22 GLN A 53 7.301 -5.718 9.196 1.00 54.41 H new ATOM 904 N ASN A 54 7.016 -0.177 6.626 1.00 65.33 N ATOM 905 CA ASN A 54 8.323 0.477 6.353 1.00 35.20 C ATOM 906 C ASN A 54 8.181 2.012 6.417 1.00 35.45 C ATOM 907 O ASN A 54 9.029 2.701 6.965 1.00 53.42 O ATOM 908 CB ASN A 54 8.868 0.088 4.948 1.00 2.34 C ATOM 909 CG ASN A 54 9.084 -1.410 4.756 1.00 45.54 C ATOM 910 OD1 ASN A 54 9.388 -2.131 5.687 1.00 41.53 O ATOM 911 ND2 ASN A 54 8.919 -1.892 3.543 1.00 21.11 N ATOM 0 H ASN A 54 6.652 -0.704 5.833 1.00 65.33 H new ATOM 0 HA ASN A 54 9.022 0.134 7.116 1.00 35.20 H new ATOM 0 HB2 ASN A 54 8.172 0.444 4.189 1.00 2.34 H new ATOM 0 HB3 ASN A 54 9.813 0.605 4.781 1.00 2.34 H new ATOM 0 HD21 ASN A 54 9.046 -2.889 3.369 1.00 21.11 H new ATOM 0 HD22 ASN A 54 8.664 -1.269 2.777 1.00 21.11 H new ATOM 918 N ARG A 55 7.090 2.516 5.826 1.00 14.10 N ATOM 919 CA ARG A 55 6.761 3.955 5.779 1.00 45.04 C ATOM 920 C ARG A 55 6.371 4.520 7.166 1.00 74.32 C ATOM 921 O ARG A 55 6.593 5.703 7.436 1.00 11.44 O ATOM 922 CB ARG A 55 5.632 4.185 4.757 1.00 13.52 C ATOM 923 CG ARG A 55 5.909 3.596 3.366 1.00 62.10 C ATOM 924 CD ARG A 55 7.137 4.174 2.644 1.00 21.02 C ATOM 925 NE ARG A 55 6.973 5.616 2.377 1.00 3.44 N ATOM 926 CZ ARG A 55 7.464 6.272 1.352 1.00 35.15 C ATOM 927 NH1 ARG A 55 8.097 5.668 0.396 1.00 43.34 N ATOM 928 NH2 ARG A 55 7.275 7.544 1.267 1.00 34.41 N ATOM 0 H ARG A 55 6.398 1.930 5.359 1.00 14.10 H new ATOM 0 HA ARG A 55 7.656 4.495 5.469 1.00 45.04 H new ATOM 0 HB2 ARG A 55 4.711 3.750 5.146 1.00 13.52 H new ATOM 0 HB3 ARG A 55 5.461 5.257 4.657 1.00 13.52 H new ATOM 0 HG2 ARG A 55 6.039 2.518 3.465 1.00 62.10 H new ATOM 0 HG3 ARG A 55 5.031 3.755 2.740 1.00 62.10 H new ATOM 0 HD2 ARG A 55 8.028 4.014 3.252 1.00 21.02 H new ATOM 0 HD3 ARG A 55 7.292 3.643 1.705 1.00 21.02 H new ATOM 0 HE ARG A 55 6.428 6.152 3.052 1.00 3.44 H new ATOM 0 HH11 ARG A 55 8.224 4.656 0.428 1.00 43.34 H new ATOM 0 HH12 ARG A 55 8.468 6.204 -0.388 1.00 43.34 H new ATOM 0 HH21 ARG A 55 6.748 8.031 1.992 1.00 34.41 H new ATOM 0 HH22 ARG A 55 7.652 8.064 0.475 1.00 34.41 H new ATOM 942 N ARG A 56 5.787 3.667 8.030 1.00 11.33 N ATOM 943 CA ARG A 56 5.545 4.005 9.455 1.00 5.24 C ATOM 944 C ARG A 56 6.878 4.060 10.241 1.00 21.43 C ATOM 945 O ARG A 56 7.036 4.854 11.176 1.00 3.22 O ATOM 946 CB ARG A 56 4.582 2.985 10.108 1.00 43.22 C ATOM 947 CG ARG A 56 3.146 3.003 9.545 1.00 25.21 C ATOM 948 CD ARG A 56 2.207 2.057 10.315 1.00 33.35 C ATOM 949 NE ARG A 56 2.193 2.384 11.757 1.00 71.32 N ATOM 950 CZ ARG A 56 1.264 3.069 12.382 1.00 51.13 C ATOM 951 NH1 ARG A 56 0.211 3.497 11.765 1.00 62.35 N ATOM 952 NH2 ARG A 56 1.401 3.318 13.637 1.00 33.23 N ATOM 0 H ARG A 56 5.471 2.733 7.768 1.00 11.33 H new ATOM 0 HA ARG A 56 5.080 4.990 9.490 1.00 5.24 H new ATOM 0 HB2 ARG A 56 4.995 1.984 9.982 1.00 43.22 H new ATOM 0 HB3 ARG A 56 4.540 3.180 11.180 1.00 43.22 H new ATOM 0 HG2 ARG A 56 2.753 4.019 9.590 1.00 25.21 H new ATOM 0 HG3 ARG A 56 3.166 2.716 8.494 1.00 25.21 H new ATOM 0 HD2 ARG A 56 1.197 2.133 9.911 1.00 33.35 H new ATOM 0 HD3 ARG A 56 2.530 1.025 10.175 1.00 33.35 H new ATOM 0 HE ARG A 56 2.976 2.047 12.317 1.00 71.32 H new ATOM 0 HH11 ARG A 56 0.089 3.304 10.771 1.00 62.35 H new ATOM 0 HH12 ARG A 56 -0.497 4.027 12.273 1.00 62.35 H new ATOM 0 HH21 ARG A 56 2.225 2.984 14.136 1.00 33.23 H new ATOM 0 HH22 ARG A 56 0.685 3.849 14.133 1.00 33.23 H new