USER MOD reduce.3.24.130724 H: found=0, std=0, add=398, rem=0, adj=11 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 53 GLN : amide:sc= 0.00743 X(o=-0.51,f=-0.53) USER MOD Set 1.2: A 54 ASN : amide:sc= -0.521 X(o=-0.51,f=-0.81) USER MOD Set 2.1: A 36 HIS : no HD1:sc= 0.119 K(o=0.22,f=-0.95) USER MOD Set 2.2: A 40 ASN : amide:sc= 0.101 K(o=0.22,f=-0.95) USER MOD Single : A 12 SER OG : rot 180:sc= 0 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 : amide:sc= -1.32 X(o=-1.3,f=-1.5) USER MOD Single : A 22 LYS NZ :NH3+ 174:sc= -0.108 (180deg=-0.137) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 26 GLN : amide:sc= -1.01! X(o=-1!,f=-0.69) USER MOD Single : A 27 LYS NZ :NH3+ -167:sc= 0.326 (180deg=0.11) 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+ 170:sc= -0.0146 (180deg=-0.132) USER MOD Single : A 44 THR OG1 : rot 180:sc= -0.323 USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 GLN : amide:sc= 0.348 K(o=0.35,f=-4.1!) USER MOD Single : A 49 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00381) USER MOD ----------------------------------------------------------------- ATOM 181 N SER A 12 7.904 0.430 -8.596 1.00 34.02 N ATOM 182 CA SER A 12 8.169 1.559 -9.523 1.00 34.24 C ATOM 183 C SER A 12 7.839 2.895 -8.833 1.00 34.31 C ATOM 184 O SER A 12 6.949 2.933 -7.994 1.00 52.30 O ATOM 185 CB SER A 12 7.342 1.401 -10.818 1.00 60.02 C ATOM 186 OG SER A 12 7.627 2.428 -11.753 1.00 24.31 O ATOM 0 HA SER A 12 9.226 1.553 -9.790 1.00 34.24 H new ATOM 0 HB2 SER A 12 7.553 0.431 -11.268 1.00 60.02 H new ATOM 0 HB3 SER A 12 6.280 1.415 -10.575 1.00 60.02 H new ATOM 0 HG SER A 12 7.087 2.295 -12.560 1.00 24.31 H new ATOM 192 N HIS A 13 8.545 3.984 -9.205 1.00 22.45 N ATOM 193 CA HIS A 13 8.429 5.310 -8.529 1.00 60.32 C ATOM 194 C HIS A 13 6.966 5.849 -8.559 1.00 34.32 C ATOM 195 O HIS A 13 6.450 6.322 -7.541 1.00 62.01 O ATOM 196 CB HIS A 13 9.409 6.325 -9.187 1.00 33.41 C ATOM 197 CG HIS A 13 9.663 7.588 -8.395 1.00 21.13 C ATOM 198 ND1 HIS A 13 10.863 7.851 -7.765 1.00 74.13 N ATOM 199 CD2 HIS A 13 8.881 8.671 -8.153 1.00 62.44 C ATOM 200 CE1 HIS A 13 10.807 9.028 -7.181 1.00 31.13 C ATOM 201 NE2 HIS A 13 9.619 9.544 -7.400 1.00 23.14 N ATOM 0 H HIS A 13 9.211 3.977 -9.978 1.00 22.45 H new ATOM 0 HA HIS A 13 8.700 5.182 -7.481 1.00 60.32 H new ATOM 0 HB2 HIS A 13 10.363 5.825 -9.357 1.00 33.41 H new ATOM 0 HB3 HIS A 13 9.015 6.603 -10.165 1.00 33.41 H new ATOM 0 HD2 HIS A 13 7.866 8.817 -8.491 1.00 62.44 H new ATOM 0 HE1 HIS A 13 11.603 9.492 -6.617 1.00 31.13 H new ATOM 0 HE2 HIS A 13 9.297 10.451 -7.062 1.00 23.14 H new ATOM 210 N THR A 14 6.310 5.731 -9.730 1.00 1.41 N ATOM 211 CA THR A 14 4.898 6.155 -9.927 1.00 70.30 C ATOM 212 C THR A 14 3.914 5.252 -9.136 1.00 63.35 C ATOM 213 O THR A 14 2.885 5.716 -8.632 1.00 44.42 O ATOM 214 CB THR A 14 4.524 6.142 -11.447 1.00 3.33 C ATOM 215 OG1 THR A 14 5.522 6.855 -12.192 1.00 24.40 O ATOM 216 CG2 THR A 14 3.154 6.785 -11.729 1.00 24.44 C ATOM 0 H THR A 14 6.738 5.340 -10.569 1.00 1.41 H new ATOM 0 HA THR A 14 4.809 7.172 -9.545 1.00 70.30 H new ATOM 0 HB THR A 14 4.474 5.097 -11.751 1.00 3.33 H new ATOM 0 HG1 THR A 14 5.289 6.845 -13.144 1.00 24.40 H new ATOM 0 HG21 THR A 14 2.948 6.748 -12.799 1.00 24.44 H new ATOM 0 HG22 THR A 14 2.379 6.240 -11.191 1.00 24.44 H new ATOM 0 HG23 THR A 14 3.164 7.823 -11.398 1.00 24.44 H new ATOM 224 N GLN A 15 4.261 3.961 -9.036 1.00 3.20 N ATOM 225 CA GLN A 15 3.508 2.963 -8.248 1.00 43.54 C ATOM 226 C GLN A 15 3.586 3.268 -6.726 1.00 50.21 C ATOM 227 O GLN A 15 2.593 3.122 -6.007 1.00 32.34 O ATOM 228 CB GLN A 15 4.060 1.553 -8.586 1.00 52.11 C ATOM 229 CG GLN A 15 3.538 0.396 -7.717 1.00 53.25 C ATOM 230 CD GLN A 15 3.992 -0.971 -8.231 1.00 65.45 C ATOM 231 OE1 GLN A 15 5.063 -1.451 -7.904 1.00 44.31 O ATOM 232 NE2 GLN A 15 3.184 -1.611 -9.041 1.00 24.02 N ATOM 0 H GLN A 15 5.080 3.572 -9.503 1.00 3.20 H new ATOM 0 HA GLN A 15 2.451 3.006 -8.511 1.00 43.54 H new ATOM 0 HB2 GLN A 15 3.825 1.333 -9.627 1.00 52.11 H new ATOM 0 HB3 GLN A 15 5.147 1.581 -8.503 1.00 52.11 H new ATOM 0 HG2 GLN A 15 3.885 0.529 -6.693 1.00 53.25 H new ATOM 0 HG3 GLN A 15 2.449 0.428 -7.691 1.00 53.25 H new ATOM 0 HE21 GLN A 15 2.291 -1.195 -9.305 1.00 24.02 H new ATOM 0 HE22 GLN A 15 3.448 -2.525 -9.408 1.00 24.02 H new ATOM 241 N VAL A 16 4.771 3.720 -6.262 1.00 70.04 N ATOM 242 CA VAL A 16 4.980 4.155 -4.863 1.00 52.34 C ATOM 243 C VAL A 16 4.168 5.439 -4.554 1.00 42.20 C ATOM 244 O VAL A 16 3.684 5.593 -3.441 1.00 33.25 O ATOM 245 CB VAL A 16 6.512 4.359 -4.521 1.00 64.22 C ATOM 246 CG1 VAL A 16 6.732 4.862 -3.064 1.00 71.12 C ATOM 247 CG2 VAL A 16 7.316 3.056 -4.778 1.00 11.33 C ATOM 0 H VAL A 16 5.606 3.794 -6.843 1.00 70.04 H new ATOM 0 HA VAL A 16 4.614 3.353 -4.222 1.00 52.34 H new ATOM 0 HB VAL A 16 6.884 5.136 -5.189 1.00 64.22 H new ATOM 0 HG11 VAL A 16 7.799 4.986 -2.879 1.00 71.12 H new ATOM 0 HG12 VAL A 16 6.227 5.818 -2.929 1.00 71.12 H new ATOM 0 HG13 VAL A 16 6.324 4.134 -2.362 1.00 71.12 H new ATOM 0 HG21 VAL A 16 8.366 3.222 -4.536 1.00 11.33 H new ATOM 0 HG22 VAL A 16 6.921 2.256 -4.152 1.00 11.33 H new ATOM 0 HG23 VAL A 16 7.226 2.774 -5.827 1.00 11.33 H new ATOM 257 N ILE A 17 4.000 6.336 -5.561 1.00 1.20 N ATOM 258 CA ILE A 17 3.111 7.525 -5.432 1.00 30.20 C ATOM 259 C ILE A 17 1.657 7.091 -5.104 1.00 64.52 C ATOM 260 O ILE A 17 1.015 7.684 -4.246 1.00 50.24 O ATOM 261 CB ILE A 17 3.109 8.419 -6.737 1.00 51.13 C ATOM 262 CG1 ILE A 17 4.534 8.979 -7.040 1.00 64.23 C ATOM 263 CG2 ILE A 17 2.076 9.576 -6.642 1.00 33.11 C ATOM 264 CD1 ILE A 17 4.647 9.810 -8.311 1.00 3.44 C ATOM 0 H ILE A 17 4.464 6.261 -6.466 1.00 1.20 H new ATOM 0 HA ILE A 17 3.510 8.124 -4.613 1.00 30.20 H new ATOM 0 HB ILE A 17 2.811 7.775 -7.565 1.00 51.13 H new ATOM 0 HG12 ILE A 17 4.854 9.590 -6.196 1.00 64.23 H new ATOM 0 HG13 ILE A 17 5.229 8.142 -7.109 1.00 64.23 H new ATOM 0 HG21 ILE A 17 2.106 10.166 -7.558 1.00 33.11 H new ATOM 0 HG22 ILE A 17 1.077 9.162 -6.510 1.00 33.11 H new ATOM 0 HG23 ILE A 17 2.320 10.213 -5.792 1.00 33.11 H new ATOM 0 HD11 ILE A 17 5.675 10.152 -8.432 1.00 3.44 H new ATOM 0 HD12 ILE A 17 4.364 9.202 -9.170 1.00 3.44 H new ATOM 0 HD13 ILE A 17 3.983 10.672 -8.242 1.00 3.44 H new ATOM 276 N GLU A 18 1.176 6.036 -5.791 1.00 34.01 N ATOM 277 CA GLU A 18 -0.174 5.456 -5.566 1.00 54.30 C ATOM 278 C GLU A 18 -0.316 4.847 -4.154 1.00 63.31 C ATOM 279 O GLU A 18 -1.361 4.987 -3.507 1.00 53.43 O ATOM 280 CB GLU A 18 -0.471 4.383 -6.635 1.00 34.05 C ATOM 281 CG GLU A 18 -0.514 4.918 -8.078 1.00 63.35 C ATOM 282 CD GLU A 18 -1.687 5.878 -8.337 1.00 12.24 C ATOM 283 OE1 GLU A 18 -2.811 5.398 -8.578 1.00 32.54 O ATOM 284 OE2 GLU A 18 -1.499 7.108 -8.291 1.00 31.13 O ATOM 0 H GLU A 18 1.708 5.558 -6.518 1.00 34.01 H new ATOM 0 HA GLU A 18 -0.898 6.267 -5.648 1.00 54.30 H new ATOM 0 HB2 GLU A 18 0.289 3.604 -6.572 1.00 34.05 H new ATOM 0 HB3 GLU A 18 -1.428 3.914 -6.406 1.00 34.05 H new ATOM 0 HG2 GLU A 18 0.422 5.433 -8.295 1.00 63.35 H new ATOM 0 HG3 GLU A 18 -0.583 4.077 -8.768 1.00 63.35 H new ATOM 291 N LEU A 19 0.749 4.159 -3.707 1.00 4.34 N ATOM 292 CA LEU A 19 0.861 3.645 -2.331 1.00 3.03 C ATOM 293 C LEU A 19 0.771 4.809 -1.297 1.00 42.53 C ATOM 294 O LEU A 19 0.102 4.680 -0.274 1.00 14.43 O ATOM 295 CB LEU A 19 2.200 2.864 -2.177 1.00 31.21 C ATOM 296 CG LEU A 19 2.330 1.507 -2.954 1.00 22.03 C ATOM 297 CD1 LEU A 19 3.796 1.014 -3.021 1.00 63.50 C ATOM 298 CD2 LEU A 19 1.424 0.423 -2.331 1.00 34.41 C ATOM 0 H LEU A 19 1.557 3.943 -4.291 1.00 4.34 H new ATOM 0 HA LEU A 19 0.031 2.966 -2.134 1.00 3.03 H new ATOM 0 HB2 LEU A 19 3.011 3.517 -2.499 1.00 31.21 H new ATOM 0 HB3 LEU A 19 2.354 2.663 -1.117 1.00 31.21 H new ATOM 0 HG LEU A 19 1.999 1.693 -3.976 1.00 22.03 H new ATOM 0 HD11 LEU A 19 3.838 0.072 -3.568 1.00 63.50 H new ATOM 0 HD12 LEU A 19 4.407 1.758 -3.532 1.00 63.50 H new ATOM 0 HD13 LEU A 19 4.176 0.865 -2.010 1.00 63.50 H new ATOM 0 HD21 LEU A 19 1.533 -0.507 -2.889 1.00 34.41 H new ATOM 0 HD22 LEU A 19 1.713 0.260 -1.293 1.00 34.41 H new ATOM 0 HD23 LEU A 19 0.385 0.750 -2.371 1.00 34.41 H new ATOM 310 N GLU A 20 1.447 5.948 -1.600 1.00 63.52 N ATOM 311 CA GLU A 20 1.472 7.159 -0.730 1.00 23.12 C ATOM 312 C GLU A 20 0.145 7.947 -0.775 1.00 3.14 C ATOM 313 O GLU A 20 -0.185 8.649 0.175 1.00 30.12 O ATOM 314 CB GLU A 20 2.648 8.090 -1.127 1.00 22.13 C ATOM 315 CG GLU A 20 4.042 7.464 -0.927 1.00 4.35 C ATOM 316 CD GLU A 20 5.199 8.372 -1.355 1.00 71.13 C ATOM 317 OE1 GLU A 20 5.209 8.821 -2.516 1.00 20.14 O ATOM 318 OE2 GLU A 20 6.112 8.628 -0.539 1.00 34.24 O ATOM 0 H GLU A 20 1.992 6.055 -2.456 1.00 63.52 H new ATOM 0 HA GLU A 20 1.611 6.808 0.292 1.00 23.12 H new ATOM 0 HB2 GLU A 20 2.536 8.373 -2.174 1.00 22.13 H new ATOM 0 HB3 GLU A 20 2.586 9.007 -0.540 1.00 22.13 H new ATOM 0 HG2 GLU A 20 4.166 7.206 0.125 1.00 4.35 H new ATOM 0 HG3 GLU A 20 4.096 6.533 -1.492 1.00 4.35 H new ATOM 325 N ARG A 21 -0.574 7.860 -1.905 1.00 3.15 N ATOM 326 CA ARG A 21 -1.926 8.443 -2.053 1.00 74.33 C ATOM 327 C ARG A 21 -2.942 7.688 -1.168 1.00 34.30 C ATOM 328 O ARG A 21 -3.830 8.302 -0.562 1.00 34.32 O ATOM 329 CB ARG A 21 -2.363 8.441 -3.546 1.00 0.02 C ATOM 330 CG ARG A 21 -1.648 9.508 -4.408 1.00 74.12 C ATOM 331 CD ARG A 21 -2.052 9.460 -5.891 1.00 2.34 C ATOM 332 NE ARG A 21 -1.530 10.619 -6.645 1.00 55.25 N ATOM 333 CZ ARG A 21 -1.630 10.794 -7.953 1.00 11.44 C ATOM 334 NH1 ARG A 21 -2.103 9.865 -8.732 1.00 30.14 N ATOM 335 NH2 ARG A 21 -1.209 11.895 -8.485 1.00 55.40 N ATOM 0 H ARG A 21 -0.239 7.385 -2.743 1.00 3.15 H new ATOM 0 HA ARG A 21 -1.897 9.479 -1.717 1.00 74.33 H new ATOM 0 HB2 ARG A 21 -2.169 7.456 -3.970 1.00 0.02 H new ATOM 0 HB3 ARG A 21 -3.439 8.605 -3.600 1.00 0.02 H new ATOM 0 HG2 ARG A 21 -1.872 10.497 -4.009 1.00 74.12 H new ATOM 0 HG3 ARG A 21 -0.570 9.368 -4.327 1.00 74.12 H new ATOM 0 HD2 ARG A 21 -1.679 8.539 -6.339 1.00 2.34 H new ATOM 0 HD3 ARG A 21 -3.139 9.436 -5.970 1.00 2.34 H new ATOM 0 HE ARG A 21 -1.052 11.346 -6.112 1.00 55.25 H new ATOM 0 HH11 ARG A 21 -2.408 8.975 -8.338 1.00 30.14 H new ATOM 0 HH12 ARG A 21 -2.169 10.027 -9.737 1.00 30.14 H new ATOM 0 HH21 ARG A 21 -0.803 12.623 -7.897 1.00 55.40 H new ATOM 0 HH22 ARG A 21 -1.283 12.036 -9.493 1.00 55.40 H new ATOM 349 N LYS A 22 -2.777 6.357 -1.094 1.00 11.42 N ATOM 350 CA LYS A 22 -3.578 5.491 -0.207 1.00 73.43 C ATOM 351 C LYS A 22 -3.203 5.749 1.280 1.00 72.50 C ATOM 352 O LYS A 22 -4.078 5.841 2.142 1.00 42.34 O ATOM 353 CB LYS A 22 -3.343 3.997 -0.572 1.00 13.44 C ATOM 354 CG LYS A 22 -4.499 3.041 -0.177 1.00 64.53 C ATOM 355 CD LYS A 22 -5.690 3.122 -1.161 1.00 12.42 C ATOM 356 CE LYS A 22 -6.863 2.214 -0.756 1.00 12.33 C ATOM 357 NZ LYS A 22 -7.505 2.669 0.504 1.00 70.14 N ATOM 0 H LYS A 22 -2.086 5.849 -1.646 1.00 11.42 H new ATOM 0 HA LYS A 22 -4.634 5.725 -0.343 1.00 73.43 H new ATOM 0 HB2 LYS A 22 -3.179 3.922 -1.647 1.00 13.44 H new ATOM 0 HB3 LYS A 22 -2.428 3.658 -0.086 1.00 13.44 H new ATOM 0 HG2 LYS A 22 -4.126 2.017 -0.145 1.00 64.53 H new ATOM 0 HG3 LYS A 22 -4.843 3.286 0.828 1.00 64.53 H new ATOM 0 HD2 LYS A 22 -6.038 4.153 -1.218 1.00 12.42 H new ATOM 0 HD3 LYS A 22 -5.350 2.845 -2.159 1.00 12.42 H new ATOM 0 HE2 LYS A 22 -7.603 2.199 -1.556 1.00 12.33 H new ATOM 0 HE3 LYS A 22 -6.505 1.192 -0.633 1.00 12.33 H new ATOM 0 HZ1 LYS A 22 -8.352 2.094 0.690 1.00 70.14 H new ATOM 0 HZ2 LYS A 22 -6.835 2.564 1.293 1.00 70.14 H new ATOM 0 HZ3 LYS A 22 -7.778 3.668 0.413 1.00 70.14 H new ATOM 371 N PHE A 23 -1.881 5.884 1.528 1.00 14.42 N ATOM 372 CA PHE A 23 -1.291 6.128 2.865 1.00 54.12 C ATOM 373 C PHE A 23 -1.740 7.485 3.450 1.00 63.54 C ATOM 374 O PHE A 23 -2.095 7.577 4.626 1.00 75.42 O ATOM 375 CB PHE A 23 0.255 6.067 2.757 1.00 64.04 C ATOM 376 CG PHE A 23 1.015 6.124 4.084 1.00 1.52 C ATOM 377 CD1 PHE A 23 0.933 5.069 4.992 1.00 32.22 C ATOM 378 CD2 PHE A 23 1.813 7.222 4.425 1.00 34.51 C ATOM 379 CE1 PHE A 23 1.621 5.100 6.188 1.00 41.21 C ATOM 380 CE2 PHE A 23 2.504 7.253 5.626 1.00 14.12 C ATOM 381 CZ PHE A 23 2.405 6.192 6.508 1.00 3.05 C ATOM 0 H PHE A 23 -1.180 5.825 0.790 1.00 14.42 H new ATOM 0 HA PHE A 23 -1.644 5.354 3.546 1.00 54.12 H new ATOM 0 HB2 PHE A 23 0.529 5.146 2.242 1.00 64.04 H new ATOM 0 HB3 PHE A 23 0.590 6.894 2.131 1.00 64.04 H new ATOM 0 HD1 PHE A 23 0.320 4.212 4.755 1.00 32.22 H new ATOM 0 HD2 PHE A 23 1.891 8.056 3.743 1.00 34.51 H new ATOM 0 HE1 PHE A 23 1.547 4.270 6.875 1.00 41.21 H new ATOM 0 HE2 PHE A 23 3.120 8.105 5.873 1.00 14.12 H new ATOM 0 HZ PHE A 23 2.940 6.217 7.446 1.00 3.05 H new ATOM 391 N SER A 24 -1.720 8.526 2.601 1.00 3.45 N ATOM 392 CA SER A 24 -2.111 9.909 2.973 1.00 42.10 C ATOM 393 C SER A 24 -3.537 9.975 3.550 1.00 30.23 C ATOM 394 O SER A 24 -3.786 10.675 4.540 1.00 11.52 O ATOM 395 CB SER A 24 -2.005 10.842 1.746 1.00 13.34 C ATOM 396 OG SER A 24 -2.312 12.189 2.075 1.00 54.14 O ATOM 0 H SER A 24 -1.430 8.437 1.627 1.00 3.45 H new ATOM 0 HA SER A 24 -1.422 10.239 3.750 1.00 42.10 H new ATOM 0 HB2 SER A 24 -0.996 10.790 1.336 1.00 13.34 H new ATOM 0 HB3 SER A 24 -2.684 10.495 0.967 1.00 13.34 H new ATOM 0 HG SER A 24 -2.232 12.748 1.274 1.00 54.14 H new ATOM 402 N HIS A 25 -4.461 9.216 2.938 1.00 15.32 N ATOM 403 CA HIS A 25 -5.871 9.154 3.363 1.00 34.05 C ATOM 404 C HIS A 25 -6.058 8.219 4.585 1.00 33.54 C ATOM 405 O HIS A 25 -6.774 8.556 5.527 1.00 14.30 O ATOM 406 CB HIS A 25 -6.722 8.677 2.167 1.00 4.40 C ATOM 407 CG HIS A 25 -8.200 8.559 2.433 1.00 63.05 C ATOM 408 ND1 HIS A 25 -9.049 9.644 2.473 1.00 22.10 N ATOM 409 CD2 HIS A 25 -8.978 7.473 2.654 1.00 75.14 C ATOM 410 CE1 HIS A 25 -10.276 9.232 2.707 1.00 1.40 C ATOM 411 NE2 HIS A 25 -10.259 7.922 2.822 1.00 0.33 N ATOM 0 H HIS A 25 -4.252 8.626 2.132 1.00 15.32 H new ATOM 0 HA HIS A 25 -6.195 10.146 3.676 1.00 34.05 H new ATOM 0 HB2 HIS A 25 -6.573 9.369 1.338 1.00 4.40 H new ATOM 0 HB3 HIS A 25 -6.350 7.705 1.842 1.00 4.40 H new ATOM 0 HD2 HIS A 25 -8.649 6.445 2.691 1.00 75.14 H new ATOM 0 HE1 HIS A 25 -11.149 9.862 2.791 1.00 1.40 H new ATOM 0 HE2 HIS A 25 -11.072 7.334 3.007 1.00 0.33 H new ATOM 420 N GLN A 26 -5.421 7.032 4.545 1.00 4.43 N ATOM 421 CA GLN A 26 -5.503 6.025 5.635 1.00 71.44 C ATOM 422 C GLN A 26 -4.129 5.324 5.830 1.00 22.45 C ATOM 423 O GLN A 26 -3.511 4.836 4.878 1.00 53.02 O ATOM 424 CB GLN A 26 -6.638 4.993 5.353 1.00 33.11 C ATOM 425 CG GLN A 26 -6.398 4.041 4.168 1.00 75.32 C ATOM 426 CD GLN A 26 -7.565 3.085 3.897 1.00 13.23 C ATOM 427 OE1 GLN A 26 -8.448 3.365 3.103 1.00 5.41 O ATOM 428 NE2 GLN A 26 -7.586 1.958 4.575 1.00 35.33 N ATOM 0 H GLN A 26 -4.836 6.740 3.762 1.00 4.43 H new ATOM 0 HA GLN A 26 -5.752 6.537 6.564 1.00 71.44 H new ATOM 0 HB2 GLN A 26 -6.790 4.394 6.251 1.00 33.11 H new ATOM 0 HB3 GLN A 26 -7.564 5.539 5.174 1.00 33.11 H new ATOM 0 HG2 GLN A 26 -6.209 4.632 3.272 1.00 75.32 H new ATOM 0 HG3 GLN A 26 -5.498 3.456 4.360 1.00 75.32 H new ATOM 0 HE21 GLN A 26 -6.837 1.745 5.234 1.00 35.33 H new ATOM 0 HE22 GLN A 26 -8.351 1.297 4.442 1.00 35.33 H new ATOM 437 N LYS A 27 -3.652 5.308 7.078 1.00 40.45 N ATOM 438 CA LYS A 27 -2.316 4.776 7.440 1.00 12.35 C ATOM 439 C LYS A 27 -2.304 3.239 7.540 1.00 54.03 C ATOM 440 O LYS A 27 -1.265 2.598 7.358 1.00 33.45 O ATOM 441 CB LYS A 27 -1.873 5.410 8.783 1.00 60.41 C ATOM 442 CG LYS A 27 -1.859 6.958 8.761 1.00 21.03 C ATOM 443 CD LYS A 27 -0.933 7.543 7.665 1.00 15.12 C ATOM 444 CE LYS A 27 -1.185 9.035 7.403 1.00 2.22 C ATOM 445 NZ LYS A 27 -2.577 9.299 6.955 1.00 34.20 N ATOM 0 H LYS A 27 -4.177 5.664 7.877 1.00 40.45 H new ATOM 0 HA LYS A 27 -1.616 5.041 6.648 1.00 12.35 H new ATOM 0 HB2 LYS A 27 -2.543 5.072 9.574 1.00 60.41 H new ATOM 0 HB3 LYS A 27 -0.876 5.049 9.034 1.00 60.41 H new ATOM 0 HG2 LYS A 27 -2.874 7.322 8.603 1.00 21.03 H new ATOM 0 HG3 LYS A 27 -1.537 7.326 9.735 1.00 21.03 H new ATOM 0 HD2 LYS A 27 0.106 7.402 7.961 1.00 15.12 H new ATOM 0 HD3 LYS A 27 -1.079 6.987 6.739 1.00 15.12 H new ATOM 0 HE2 LYS A 27 -0.984 9.601 8.313 1.00 2.22 H new ATOM 0 HE3 LYS A 27 -0.487 9.392 6.645 1.00 2.22 H new ATOM 0 HZ1 LYS A 27 -2.644 10.267 6.582 1.00 34.20 H new ATOM 0 HZ2 LYS A 27 -2.836 8.622 6.209 1.00 34.20 H new ATOM 0 HZ3 LYS A 27 -3.227 9.193 7.760 1.00 34.20 H new ATOM 459 N TYR A 28 -3.475 2.664 7.848 1.00 52.11 N ATOM 460 CA TYR A 28 -3.650 1.209 8.030 1.00 10.43 C ATOM 461 C TYR A 28 -4.614 0.653 6.963 1.00 52.25 C ATOM 462 O TYR A 28 -5.717 1.174 6.796 1.00 41.32 O ATOM 463 CB TYR A 28 -4.227 0.910 9.437 1.00 24.50 C ATOM 464 CG TYR A 28 -3.457 1.550 10.601 1.00 54.14 C ATOM 465 CD1 TYR A 28 -2.374 0.906 11.199 1.00 32.13 C ATOM 466 CD2 TYR A 28 -3.834 2.796 11.113 1.00 52.54 C ATOM 467 CE1 TYR A 28 -1.699 1.479 12.258 1.00 40.53 C ATOM 468 CE2 TYR A 28 -3.166 3.365 12.172 1.00 64.32 C ATOM 469 CZ TYR A 28 -2.100 2.707 12.742 1.00 1.22 C ATOM 470 OH TYR A 28 -1.434 3.282 13.806 1.00 44.21 O ATOM 0 H TYR A 28 -4.335 3.196 7.980 1.00 52.11 H new ATOM 0 HA TYR A 28 -2.676 0.731 7.927 1.00 10.43 H new ATOM 0 HB2 TYR A 28 -5.260 1.255 9.471 1.00 24.50 H new ATOM 0 HB3 TYR A 28 -4.247 -0.170 9.584 1.00 24.50 H new ATOM 0 HD1 TYR A 28 -2.058 -0.057 10.827 1.00 32.13 H new ATOM 0 HD2 TYR A 28 -4.666 3.321 10.668 1.00 52.54 H new ATOM 0 HE1 TYR A 28 -0.860 0.968 12.706 1.00 40.53 H new ATOM 0 HE2 TYR A 28 -3.477 4.326 12.555 1.00 64.32 H new ATOM 0 HH TYR A 28 -1.844 4.146 14.020 1.00 44.21 H new ATOM 480 N LEU A 29 -4.187 -0.388 6.233 1.00 12.01 N ATOM 481 CA LEU A 29 -5.078 -1.157 5.340 1.00 0.30 C ATOM 482 C LEU A 29 -5.496 -2.479 6.015 1.00 12.44 C ATOM 483 O LEU A 29 -4.652 -3.193 6.568 1.00 51.33 O ATOM 484 CB LEU A 29 -4.388 -1.483 3.985 1.00 31.32 C ATOM 485 CG LEU A 29 -3.860 -0.282 3.138 1.00 60.15 C ATOM 486 CD1 LEU A 29 -3.440 -0.746 1.732 1.00 14.14 C ATOM 487 CD2 LEU A 29 -4.877 0.868 3.052 1.00 30.22 C ATOM 0 H LEU A 29 -3.223 -0.722 6.242 1.00 12.01 H new ATOM 0 HA LEU A 29 -5.955 -0.539 5.147 1.00 0.30 H new ATOM 0 HB2 LEU A 29 -3.548 -2.148 4.187 1.00 31.32 H new ATOM 0 HB3 LEU A 29 -5.096 -2.041 3.373 1.00 31.32 H new ATOM 0 HG LEU A 29 -2.982 0.108 3.654 1.00 60.15 H new ATOM 0 HD11 LEU A 29 -3.076 0.108 1.161 1.00 14.14 H new ATOM 0 HD12 LEU A 29 -2.648 -1.491 1.816 1.00 14.14 H new ATOM 0 HD13 LEU A 29 -4.298 -1.184 1.222 1.00 14.14 H new ATOM 0 HD21 LEU A 29 -4.461 1.678 2.452 1.00 30.22 H new ATOM 0 HD22 LEU A 29 -5.795 0.508 2.588 1.00 30.22 H new ATOM 0 HD23 LEU A 29 -5.097 1.235 4.055 1.00 30.22 H new ATOM 499 N SER A 30 -6.797 -2.794 5.962 1.00 44.34 N ATOM 500 CA SER A 30 -7.302 -4.151 6.274 1.00 71.04 C ATOM 501 C SER A 30 -7.190 -5.021 5.010 1.00 0.13 C ATOM 502 O SER A 30 -6.814 -4.515 3.951 1.00 33.20 O ATOM 503 CB SER A 30 -8.766 -4.098 6.766 1.00 14.33 C ATOM 504 OG SER A 30 -8.874 -3.337 7.949 1.00 64.12 O ATOM 0 H SER A 30 -7.527 -2.129 5.706 1.00 44.34 H new ATOM 0 HA SER A 30 -6.703 -4.583 7.075 1.00 71.04 H new ATOM 0 HB2 SER A 30 -9.398 -3.664 5.991 1.00 14.33 H new ATOM 0 HB3 SER A 30 -9.130 -5.110 6.945 1.00 14.33 H new ATOM 0 HG SER A 30 -9.809 -3.316 8.240 1.00 64.12 H new ATOM 510 N ALA A 31 -7.545 -6.311 5.127 1.00 21.43 N ATOM 511 CA ALA A 31 -7.501 -7.287 4.003 1.00 70.41 C ATOM 512 C ALA A 31 -8.209 -6.790 2.685 1.00 74.02 C ATOM 513 O ALA A 31 -7.613 -6.926 1.612 1.00 25.12 O ATOM 514 CB ALA A 31 -8.061 -8.651 4.461 1.00 14.34 C ATOM 0 H ALA A 31 -7.873 -6.717 6.003 1.00 21.43 H new ATOM 0 HA ALA A 31 -6.450 -7.396 3.734 1.00 70.41 H new ATOM 0 HB1 ALA A 31 -8.024 -9.357 3.631 1.00 14.34 H new ATOM 0 HB2 ALA A 31 -7.461 -9.031 5.288 1.00 14.34 H new ATOM 0 HB3 ALA A 31 -9.094 -8.529 4.788 1.00 14.34 H new ATOM 520 N PRO A 32 -9.464 -6.196 2.728 1.00 33.21 N ATOM 521 CA PRO A 32 -10.106 -5.602 1.515 1.00 23.50 C ATOM 522 C PRO A 32 -9.281 -4.465 0.844 1.00 32.41 C ATOM 523 O PRO A 32 -9.024 -4.528 -0.348 1.00 54.15 O ATOM 524 CB PRO A 32 -11.460 -5.067 2.043 1.00 23.31 C ATOM 525 CG PRO A 32 -11.729 -5.861 3.282 1.00 12.20 C ATOM 526 CD PRO A 32 -10.377 -6.099 3.903 1.00 44.30 C ATOM 0 HA PRO A 32 -10.199 -6.346 0.724 1.00 23.50 H new ATOM 0 HB2 PRO A 32 -11.406 -4.000 2.261 1.00 23.31 H new ATOM 0 HB3 PRO A 32 -12.253 -5.202 1.307 1.00 23.31 H new ATOM 0 HG2 PRO A 32 -12.384 -5.318 3.963 1.00 12.20 H new ATOM 0 HG3 PRO A 32 -12.225 -6.803 3.046 1.00 12.20 H new ATOM 0 HD2 PRO A 32 -10.091 -5.283 4.567 1.00 44.30 H new ATOM 0 HD3 PRO A 32 -10.364 -7.013 4.497 1.00 44.30 H new ATOM 534 N GLU A 33 -8.871 -3.435 1.629 1.00 50.44 N ATOM 535 CA GLU A 33 -8.124 -2.249 1.101 1.00 43.14 C ATOM 536 C GLU A 33 -6.732 -2.643 0.559 1.00 45.33 C ATOM 537 O GLU A 33 -6.232 -2.058 -0.406 1.00 20.11 O ATOM 538 CB GLU A 33 -7.936 -1.140 2.181 1.00 52.13 C ATOM 539 CG GLU A 33 -9.229 -0.622 2.854 1.00 61.33 C ATOM 540 CD GLU A 33 -9.637 -1.421 4.103 1.00 1.54 C ATOM 541 OE1 GLU A 33 -10.362 -2.425 3.977 1.00 1.22 O ATOM 542 OE2 GLU A 33 -9.226 -1.046 5.218 1.00 42.12 O ATOM 0 H GLU A 33 -9.043 -3.397 2.634 1.00 50.44 H new ATOM 0 HA GLU A 33 -8.736 -1.856 0.289 1.00 43.14 H new ATOM 0 HB2 GLU A 33 -7.275 -1.525 2.958 1.00 52.13 H new ATOM 0 HB3 GLU A 33 -7.426 -0.294 1.720 1.00 52.13 H new ATOM 0 HG2 GLU A 33 -9.091 0.423 3.131 1.00 61.33 H new ATOM 0 HG3 GLU A 33 -10.043 -0.655 2.130 1.00 61.33 H new ATOM 549 N ARG A 34 -6.126 -3.632 1.223 1.00 74.31 N ATOM 550 CA ARG A 34 -4.780 -4.136 0.920 1.00 54.34 C ATOM 551 C ARG A 34 -4.766 -4.952 -0.395 1.00 64.42 C ATOM 552 O ARG A 34 -3.874 -4.772 -1.229 1.00 73.35 O ATOM 553 CB ARG A 34 -4.309 -4.994 2.112 1.00 15.32 C ATOM 554 CG ARG A 34 -2.865 -5.512 2.044 1.00 61.22 C ATOM 555 CD ARG A 34 -2.556 -6.458 3.214 1.00 43.21 C ATOM 556 NE ARG A 34 -3.485 -7.604 3.226 1.00 11.44 N ATOM 557 CZ ARG A 34 -3.781 -8.349 4.266 1.00 51.13 C ATOM 558 NH1 ARG A 34 -3.275 -8.110 5.438 1.00 44.45 N ATOM 559 NH2 ARG A 34 -4.608 -9.330 4.117 1.00 61.21 N ATOM 0 H ARG A 34 -6.567 -4.117 2.005 1.00 74.31 H new ATOM 0 HA ARG A 34 -4.099 -3.298 0.773 1.00 54.34 H new ATOM 0 HB2 ARG A 34 -4.420 -4.406 3.023 1.00 15.32 H new ATOM 0 HB3 ARG A 34 -4.977 -5.851 2.203 1.00 15.32 H new ATOM 0 HG2 ARG A 34 -2.708 -6.034 1.100 1.00 61.22 H new ATOM 0 HG3 ARG A 34 -2.173 -4.670 2.062 1.00 61.22 H new ATOM 0 HD2 ARG A 34 -1.530 -6.818 3.135 1.00 43.21 H new ATOM 0 HD3 ARG A 34 -2.631 -5.914 4.156 1.00 43.21 H new ATOM 0 HE ARG A 34 -3.940 -7.840 2.344 1.00 11.44 H new ATOM 0 HH11 ARG A 34 -2.632 -7.329 5.566 1.00 44.45 H new ATOM 0 HH12 ARG A 34 -3.521 -8.704 6.230 1.00 44.45 H new ATOM 0 HH21 ARG A 34 -5.020 -9.516 3.202 1.00 61.21 H new ATOM 0 HH22 ARG A 34 -4.849 -9.919 4.914 1.00 61.21 H new ATOM 573 N ALA A 35 -5.773 -5.836 -0.557 1.00 50.25 N ATOM 574 CA ALA A 35 -5.966 -6.652 -1.781 1.00 63.43 C ATOM 575 C ALA A 35 -6.403 -5.789 -2.979 1.00 72.10 C ATOM 576 O ALA A 35 -5.986 -6.034 -4.108 1.00 42.41 O ATOM 577 CB ALA A 35 -6.999 -7.761 -1.522 1.00 61.30 C ATOM 0 H ALA A 35 -6.479 -6.007 0.159 1.00 50.25 H new ATOM 0 HA ALA A 35 -5.006 -7.104 -2.031 1.00 63.43 H new ATOM 0 HB1 ALA A 35 -7.132 -8.353 -2.428 1.00 61.30 H new ATOM 0 HB2 ALA A 35 -6.647 -8.405 -0.716 1.00 61.30 H new ATOM 0 HB3 ALA A 35 -7.951 -7.312 -1.239 1.00 61.30 H new ATOM 583 N HIS A 36 -7.260 -4.798 -2.703 1.00 74.30 N ATOM 584 CA HIS A 36 -7.741 -3.830 -3.699 1.00 14.30 C ATOM 585 C HIS A 36 -6.580 -2.985 -4.270 1.00 51.23 C ATOM 586 O HIS A 36 -6.432 -2.885 -5.484 1.00 41.44 O ATOM 587 CB HIS A 36 -8.826 -2.933 -3.061 1.00 34.31 C ATOM 588 CG HIS A 36 -9.472 -1.949 -4.000 1.00 2.31 C ATOM 589 ND1 HIS A 36 -10.422 -2.304 -4.938 1.00 22.04 N ATOM 590 CD2 HIS A 36 -9.309 -0.614 -4.136 1.00 31.41 C ATOM 591 CE1 HIS A 36 -10.801 -1.236 -5.601 1.00 53.41 C ATOM 592 NE2 HIS A 36 -10.145 -0.204 -5.133 1.00 12.15 N ATOM 0 H HIS A 36 -7.644 -4.643 -1.771 1.00 74.30 H new ATOM 0 HA HIS A 36 -8.178 -4.374 -4.536 1.00 14.30 H new ATOM 0 HB2 HIS A 36 -9.602 -3.572 -2.638 1.00 34.31 H new ATOM 0 HB3 HIS A 36 -8.380 -2.383 -2.233 1.00 34.31 H new ATOM 0 HD2 HIS A 36 -8.641 0.012 -3.562 1.00 31.41 H new ATOM 0 HE1 HIS A 36 -11.530 -1.213 -6.397 1.00 53.41 H new ATOM 0 HE2 HIS A 36 -10.244 0.756 -5.462 1.00 12.15 H new ATOM 601 N LEU A 37 -5.755 -2.409 -3.377 1.00 14.34 N ATOM 602 CA LEU A 37 -4.572 -1.612 -3.776 1.00 4.41 C ATOM 603 C LEU A 37 -3.515 -2.510 -4.468 1.00 31.15 C ATOM 604 O LEU A 37 -2.853 -2.079 -5.420 1.00 23.15 O ATOM 605 CB LEU A 37 -3.958 -0.894 -2.544 1.00 70.30 C ATOM 606 CG LEU A 37 -2.747 0.060 -2.838 1.00 5.30 C ATOM 607 CD1 LEU A 37 -3.146 1.247 -3.752 1.00 45.23 C ATOM 608 CD2 LEU A 37 -2.096 0.547 -1.533 1.00 11.21 C ATOM 0 H LEU A 37 -5.884 -2.479 -2.368 1.00 14.34 H new ATOM 0 HA LEU A 37 -4.895 -0.854 -4.490 1.00 4.41 H new ATOM 0 HB2 LEU A 37 -4.742 -0.314 -2.058 1.00 70.30 H new ATOM 0 HB3 LEU A 37 -3.633 -1.652 -1.831 1.00 70.30 H new ATOM 0 HG LEU A 37 -2.005 -0.521 -3.385 1.00 5.30 H new ATOM 0 HD11 LEU A 37 -2.276 1.880 -3.928 1.00 45.23 H new ATOM 0 HD12 LEU A 37 -3.515 0.865 -4.704 1.00 45.23 H new ATOM 0 HD13 LEU A 37 -3.928 1.832 -3.268 1.00 45.23 H new ATOM 0 HD21 LEU A 37 -1.260 1.206 -1.767 1.00 11.21 H new ATOM 0 HD22 LEU A 37 -2.832 1.091 -0.940 1.00 11.21 H new ATOM 0 HD23 LEU A 37 -1.734 -0.310 -0.965 1.00 11.21 H new ATOM 620 N ALA A 38 -3.395 -3.766 -3.983 1.00 43.35 N ATOM 621 CA ALA A 38 -2.509 -4.786 -4.577 1.00 40.22 C ATOM 622 C ALA A 38 -2.844 -5.027 -6.064 1.00 2.42 C ATOM 623 O ALA A 38 -2.031 -4.739 -6.923 1.00 2.23 O ATOM 624 CB ALA A 38 -2.587 -6.101 -3.777 1.00 24.12 C ATOM 0 H ALA A 38 -3.911 -4.099 -3.168 1.00 43.35 H new ATOM 0 HA ALA A 38 -1.487 -4.411 -4.527 1.00 40.22 H new ATOM 0 HB1 ALA A 38 -1.927 -6.842 -4.229 1.00 24.12 H new ATOM 0 HB2 ALA A 38 -2.277 -5.920 -2.748 1.00 24.12 H new ATOM 0 HB3 ALA A 38 -3.611 -6.473 -3.787 1.00 24.12 H new ATOM 630 N LYS A 39 -4.077 -5.486 -6.350 1.00 72.44 N ATOM 631 CA LYS A 39 -4.517 -5.831 -7.727 1.00 70.54 C ATOM 632 C LYS A 39 -4.513 -4.603 -8.680 1.00 24.30 C ATOM 633 O LYS A 39 -4.209 -4.743 -9.868 1.00 31.30 O ATOM 634 CB LYS A 39 -5.914 -6.517 -7.697 1.00 11.21 C ATOM 635 CG LYS A 39 -7.084 -5.646 -7.180 1.00 53.12 C ATOM 636 CD LYS A 39 -8.414 -6.431 -7.094 1.00 52.15 C ATOM 637 CE LYS A 39 -9.584 -5.586 -6.568 1.00 15.44 C ATOM 638 NZ LYS A 39 -10.850 -6.363 -6.504 1.00 21.02 N ATOM 0 H LYS A 39 -4.797 -5.630 -5.642 1.00 72.44 H new ATOM 0 HA LYS A 39 -3.791 -6.536 -8.131 1.00 70.54 H new ATOM 0 HB2 LYS A 39 -6.154 -6.852 -8.706 1.00 11.21 H new ATOM 0 HB3 LYS A 39 -5.846 -7.408 -7.073 1.00 11.21 H new ATOM 0 HG2 LYS A 39 -6.833 -5.254 -6.194 1.00 53.12 H new ATOM 0 HG3 LYS A 39 -7.214 -4.789 -7.840 1.00 53.12 H new ATOM 0 HD2 LYS A 39 -8.667 -6.814 -8.083 1.00 52.15 H new ATOM 0 HD3 LYS A 39 -8.277 -7.295 -6.443 1.00 52.15 H new ATOM 0 HE2 LYS A 39 -9.340 -5.208 -5.575 1.00 15.44 H new ATOM 0 HE3 LYS A 39 -9.723 -4.719 -7.214 1.00 15.44 H new ATOM 0 HZ1 LYS A 39 -11.613 -5.755 -6.144 1.00 21.02 H new ATOM 0 HZ2 LYS A 39 -11.098 -6.702 -7.455 1.00 21.02 H new ATOM 0 HZ3 LYS A 39 -10.726 -7.176 -5.868 1.00 21.02 H new ATOM 652 N ASN A 40 -4.825 -3.403 -8.136 1.00 41.41 N ATOM 653 CA ASN A 40 -4.760 -2.123 -8.891 1.00 2.23 C ATOM 654 C ASN A 40 -3.319 -1.798 -9.366 1.00 55.43 C ATOM 655 O ASN A 40 -3.129 -1.253 -10.455 1.00 31.44 O ATOM 656 CB ASN A 40 -5.319 -0.943 -8.046 1.00 64.34 C ATOM 657 CG ASN A 40 -6.840 -0.974 -7.888 1.00 43.42 C ATOM 658 OD1 ASN A 40 -7.560 -1.459 -8.751 1.00 42.01 O ATOM 659 ND2 ASN A 40 -7.342 -0.446 -6.794 1.00 11.12 N ATOM 0 H ASN A 40 -5.127 -3.292 -7.168 1.00 41.41 H new ATOM 0 HA ASN A 40 -5.384 -2.251 -9.775 1.00 2.23 H new ATOM 0 HB2 ASN A 40 -4.858 -0.963 -7.058 1.00 64.34 H new ATOM 0 HB3 ASN A 40 -5.029 -0.002 -8.514 1.00 64.34 H new ATOM 0 HD21 ASN A 40 -8.352 -0.435 -6.650 1.00 11.12 H new ATOM 0 HD22 ASN A 40 -6.722 -0.048 -6.089 1.00 11.12 H new ATOM 666 N LEU A 41 -2.317 -2.123 -8.531 1.00 14.01 N ATOM 667 CA LEU A 41 -0.883 -1.914 -8.863 1.00 51.04 C ATOM 668 C LEU A 41 -0.204 -3.238 -9.306 1.00 25.03 C ATOM 669 O LEU A 41 1.007 -3.268 -9.529 1.00 15.44 O ATOM 670 CB LEU A 41 -0.150 -1.309 -7.633 1.00 53.55 C ATOM 671 CG LEU A 41 -0.785 -0.023 -7.009 1.00 10.04 C ATOM 672 CD1 LEU A 41 0.073 0.517 -5.847 1.00 52.05 C ATOM 673 CD2 LEU A 41 -1.038 1.062 -8.077 1.00 52.21 C ATOM 0 H LEU A 41 -2.469 -2.536 -7.611 1.00 14.01 H new ATOM 0 HA LEU A 41 -0.819 -1.220 -9.701 1.00 51.04 H new ATOM 0 HB2 LEU A 41 -0.095 -2.073 -6.858 1.00 53.55 H new ATOM 0 HB3 LEU A 41 0.874 -1.077 -7.925 1.00 53.55 H new ATOM 0 HG LEU A 41 -1.755 -0.304 -6.599 1.00 10.04 H new ATOM 0 HD11 LEU A 41 -0.395 1.411 -5.434 1.00 52.05 H new ATOM 0 HD12 LEU A 41 0.152 -0.243 -5.070 1.00 52.05 H new ATOM 0 HD13 LEU A 41 1.069 0.765 -6.215 1.00 52.05 H new ATOM 0 HD21 LEU A 41 -1.480 1.940 -7.606 1.00 52.21 H new ATOM 0 HD22 LEU A 41 -0.094 1.338 -8.546 1.00 52.21 H new ATOM 0 HD23 LEU A 41 -1.720 0.675 -8.834 1.00 52.21 H new ATOM 685 N LYS A 42 -1.010 -4.325 -9.428 1.00 44.13 N ATOM 686 CA LYS A 42 -0.549 -5.709 -9.752 1.00 31.33 C ATOM 687 C LYS A 42 0.410 -6.315 -8.682 1.00 23.00 C ATOM 688 O LYS A 42 1.017 -7.364 -8.911 1.00 54.45 O ATOM 689 CB LYS A 42 0.066 -5.767 -11.178 1.00 4.01 C ATOM 690 CG LYS A 42 -0.916 -5.360 -12.296 1.00 35.41 C ATOM 691 CD LYS A 42 -2.129 -6.317 -12.405 1.00 50.33 C ATOM 692 CE LYS A 42 -3.078 -5.940 -13.553 1.00 32.15 C ATOM 693 NZ LYS A 42 -2.403 -6.009 -14.876 1.00 41.23 N ATOM 0 H LYS A 42 -2.020 -4.267 -9.302 1.00 44.13 H new ATOM 0 HA LYS A 42 -1.437 -6.341 -9.734 1.00 31.33 H new ATOM 0 HB2 LYS A 42 0.936 -5.112 -11.215 1.00 4.01 H new ATOM 0 HB3 LYS A 42 0.421 -6.780 -11.370 1.00 4.01 H new ATOM 0 HG2 LYS A 42 -1.273 -4.347 -12.109 1.00 35.41 H new ATOM 0 HG3 LYS A 42 -0.387 -5.341 -13.249 1.00 35.41 H new ATOM 0 HD2 LYS A 42 -1.771 -7.336 -12.554 1.00 50.33 H new ATOM 0 HD3 LYS A 42 -2.680 -6.307 -11.465 1.00 50.33 H new ATOM 0 HE2 LYS A 42 -3.937 -6.610 -13.549 1.00 32.15 H new ATOM 0 HE3 LYS A 42 -3.460 -4.932 -13.392 1.00 32.15 H new ATOM 0 HZ1 LYS A 42 -3.111 -5.915 -15.632 1.00 41.23 H new ATOM 0 HZ2 LYS A 42 -1.710 -5.238 -14.953 1.00 41.23 H new ATOM 0 HZ3 LYS A 42 -1.916 -6.923 -14.970 1.00 41.23 H new ATOM 707 N LEU A 43 0.485 -5.658 -7.506 1.00 54.12 N ATOM 708 CA LEU A 43 1.267 -6.123 -6.335 1.00 60.14 C ATOM 709 C LEU A 43 0.538 -7.266 -5.589 1.00 53.31 C ATOM 710 O LEU A 43 -0.579 -7.654 -5.952 1.00 4.23 O ATOM 711 CB LEU A 43 1.525 -4.933 -5.362 1.00 3.33 C ATOM 712 CG LEU A 43 2.344 -3.741 -5.943 1.00 13.22 C ATOM 713 CD1 LEU A 43 2.525 -2.611 -4.902 1.00 52.43 C ATOM 714 CD2 LEU A 43 3.701 -4.220 -6.501 1.00 23.30 C ATOM 0 H LEU A 43 -0.001 -4.777 -7.338 1.00 54.12 H new ATOM 0 HA LEU A 43 2.219 -6.510 -6.697 1.00 60.14 H new ATOM 0 HB2 LEU A 43 0.562 -4.554 -5.020 1.00 3.33 H new ATOM 0 HB3 LEU A 43 2.048 -5.314 -4.485 1.00 3.33 H new ATOM 0 HG LEU A 43 1.773 -3.323 -6.772 1.00 13.22 H new ATOM 0 HD11 LEU A 43 3.101 -1.798 -5.344 1.00 52.43 H new ATOM 0 HD12 LEU A 43 1.547 -2.239 -4.596 1.00 52.43 H new ATOM 0 HD13 LEU A 43 3.054 -2.999 -4.032 1.00 52.43 H new ATOM 0 HD21 LEU A 43 4.252 -3.368 -6.900 1.00 23.30 H new ATOM 0 HD22 LEU A 43 4.280 -4.684 -5.702 1.00 23.30 H new ATOM 0 HD23 LEU A 43 3.532 -4.947 -7.296 1.00 23.30 H new ATOM 726 N THR A 44 1.181 -7.801 -4.538 1.00 11.12 N ATOM 727 CA THR A 44 0.556 -8.781 -3.619 1.00 33.03 C ATOM 728 C THR A 44 0.209 -8.096 -2.290 1.00 70.02 C ATOM 729 O THR A 44 0.817 -7.069 -1.940 1.00 15.15 O ATOM 730 CB THR A 44 1.481 -10.016 -3.330 1.00 21.51 C ATOM 731 OG1 THR A 44 2.662 -9.606 -2.621 1.00 24.14 O ATOM 732 CG2 THR A 44 1.876 -10.742 -4.628 1.00 3.33 C ATOM 0 H THR A 44 2.145 -7.571 -4.298 1.00 11.12 H new ATOM 0 HA THR A 44 -0.344 -9.149 -4.112 1.00 33.03 H new ATOM 0 HB THR A 44 0.914 -10.711 -2.711 1.00 21.51 H new ATOM 0 HG1 THR A 44 3.227 -10.388 -2.447 1.00 24.14 H new ATOM 0 HG21 THR A 44 2.516 -11.591 -4.389 1.00 3.33 H new ATOM 0 HG22 THR A 44 0.978 -11.095 -5.135 1.00 3.33 H new ATOM 0 HG23 THR A 44 2.414 -10.054 -5.280 1.00 3.33 H new ATOM 740 N GLU A 45 -0.774 -8.668 -1.560 1.00 15.24 N ATOM 741 CA GLU A 45 -1.152 -8.204 -0.206 1.00 74.11 C ATOM 742 C GLU A 45 0.068 -8.138 0.731 1.00 54.20 C ATOM 743 O GLU A 45 0.171 -7.224 1.543 1.00 14.34 O ATOM 744 CB GLU A 45 -2.233 -9.122 0.421 1.00 72.51 C ATOM 745 CG GLU A 45 -3.582 -9.122 -0.315 1.00 71.52 C ATOM 746 CD GLU A 45 -4.677 -9.864 0.466 1.00 71.14 C ATOM 747 OE1 GLU A 45 -5.364 -9.229 1.294 1.00 5.02 O ATOM 748 OE2 GLU A 45 -4.839 -11.086 0.276 1.00 3.44 O ATOM 0 H GLU A 45 -1.325 -9.460 -1.890 1.00 15.24 H new ATOM 0 HA GLU A 45 -1.560 -7.200 -0.320 1.00 74.11 H new ATOM 0 HB2 GLU A 45 -1.851 -10.142 0.451 1.00 72.51 H new ATOM 0 HB3 GLU A 45 -2.398 -8.813 1.453 1.00 72.51 H new ATOM 0 HG2 GLU A 45 -3.898 -8.093 -0.489 1.00 71.52 H new ATOM 0 HG3 GLU A 45 -3.459 -9.587 -1.293 1.00 71.52 H new ATOM 755 N THR A 46 0.979 -9.119 0.591 1.00 21.24 N ATOM 756 CA THR A 46 2.254 -9.152 1.321 1.00 10.51 C ATOM 757 C THR A 46 3.095 -7.879 1.061 1.00 52.54 C ATOM 758 O THR A 46 3.398 -7.164 1.999 1.00 3.13 O ATOM 759 CB THR A 46 3.092 -10.415 0.941 1.00 72.31 C ATOM 760 OG1 THR A 46 2.305 -11.605 1.135 1.00 24.14 O ATOM 761 CG2 THR A 46 4.379 -10.517 1.776 1.00 41.20 C ATOM 0 H THR A 46 0.848 -9.913 -0.035 1.00 21.24 H new ATOM 0 HA THR A 46 2.006 -9.195 2.382 1.00 10.51 H new ATOM 0 HB THR A 46 3.372 -10.319 -0.108 1.00 72.31 H new ATOM 0 HG1 THR A 46 2.837 -12.392 0.893 1.00 24.14 H new ATOM 0 HG21 THR A 46 4.934 -11.408 1.482 1.00 41.20 H new ATOM 0 HG22 THR A 46 4.994 -9.634 1.605 1.00 41.20 H new ATOM 0 HG23 THR A 46 4.122 -10.582 2.833 1.00 41.20 H new ATOM 769 N GLN A 47 3.410 -7.600 -0.224 1.00 33.32 N ATOM 770 CA GLN A 47 4.251 -6.438 -0.641 1.00 52.24 C ATOM 771 C GLN A 47 3.682 -5.085 -0.142 1.00 64.44 C ATOM 772 O GLN A 47 4.426 -4.237 0.372 1.00 41.41 O ATOM 773 CB GLN A 47 4.371 -6.405 -2.185 1.00 31.41 C ATOM 774 CG GLN A 47 5.141 -7.592 -2.802 1.00 63.55 C ATOM 775 CD GLN A 47 5.073 -7.615 -4.335 1.00 44.05 C ATOM 776 OE1 GLN A 47 4.081 -7.236 -4.933 1.00 13.21 O ATOM 777 NE2 GLN A 47 6.130 -8.042 -4.976 1.00 61.20 N ATOM 0 H GLN A 47 3.091 -8.170 -1.007 1.00 33.32 H new ATOM 0 HA GLN A 47 5.232 -6.572 -0.186 1.00 52.24 H new ATOM 0 HB2 GLN A 47 3.369 -6.379 -2.612 1.00 31.41 H new ATOM 0 HB3 GLN A 47 4.866 -5.479 -2.477 1.00 31.41 H new ATOM 0 HG2 GLN A 47 6.184 -7.543 -2.490 1.00 63.55 H new ATOM 0 HG3 GLN A 47 4.735 -8.525 -2.411 1.00 63.55 H new ATOM 0 HE21 GLN A 47 6.950 -8.355 -4.456 1.00 61.20 H new ATOM 0 HE22 GLN A 47 6.134 -8.062 -5.996 1.00 61.20 H new ATOM 786 N VAL A 48 2.357 -4.915 -0.311 1.00 12.21 N ATOM 787 CA VAL A 48 1.619 -3.720 0.157 1.00 62.02 C ATOM 788 C VAL A 48 1.678 -3.598 1.709 1.00 11.51 C ATOM 789 O VAL A 48 1.862 -2.505 2.247 1.00 4.43 O ATOM 790 CB VAL A 48 0.123 -3.768 -0.340 1.00 71.13 C ATOM 791 CG1 VAL A 48 -0.710 -2.584 0.198 1.00 41.12 C ATOM 792 CG2 VAL A 48 0.055 -3.828 -1.887 1.00 1.34 C ATOM 0 H VAL A 48 1.764 -5.602 -0.777 1.00 12.21 H new ATOM 0 HA VAL A 48 2.098 -2.838 -0.267 1.00 62.02 H new ATOM 0 HB VAL A 48 -0.317 -4.680 0.063 1.00 71.13 H new ATOM 0 HG11 VAL A 48 -1.733 -2.661 -0.171 1.00 41.12 H new ATOM 0 HG12 VAL A 48 -0.715 -2.608 1.288 1.00 41.12 H new ATOM 0 HG13 VAL A 48 -0.271 -1.646 -0.142 1.00 41.12 H new ATOM 0 HG21 VAL A 48 -0.987 -3.860 -2.204 1.00 1.34 H new ATOM 0 HG22 VAL A 48 0.535 -2.944 -2.307 1.00 1.34 H new ATOM 0 HG23 VAL A 48 0.569 -4.722 -2.239 1.00 1.34 H new ATOM 802 N LYS A 49 1.554 -4.747 2.403 1.00 51.42 N ATOM 803 CA LYS A 49 1.591 -4.819 3.886 1.00 44.43 C ATOM 804 C LYS A 49 3.006 -4.492 4.429 1.00 62.42 C ATOM 805 O LYS A 49 3.138 -3.821 5.456 1.00 61.43 O ATOM 806 CB LYS A 49 1.133 -6.228 4.343 1.00 13.55 C ATOM 807 CG LYS A 49 0.847 -6.381 5.851 1.00 73.24 C ATOM 808 CD LYS A 49 0.270 -7.773 6.204 1.00 25.43 C ATOM 809 CE LYS A 49 1.258 -8.932 5.961 1.00 73.42 C ATOM 810 NZ LYS A 49 2.403 -8.895 6.906 1.00 5.22 N ATOM 0 H LYS A 49 1.425 -5.654 1.955 1.00 51.42 H new ATOM 0 HA LYS A 49 0.910 -4.072 4.293 1.00 44.43 H new ATOM 0 HB2 LYS A 49 0.231 -6.493 3.792 1.00 13.55 H new ATOM 0 HB3 LYS A 49 1.901 -6.949 4.063 1.00 13.55 H new ATOM 0 HG2 LYS A 49 1.768 -6.220 6.411 1.00 73.24 H new ATOM 0 HG3 LYS A 49 0.144 -5.609 6.165 1.00 73.24 H new ATOM 0 HD2 LYS A 49 -0.031 -7.777 7.252 1.00 25.43 H new ATOM 0 HD3 LYS A 49 -0.630 -7.944 5.613 1.00 25.43 H new ATOM 0 HE2 LYS A 49 0.734 -9.882 6.063 1.00 73.42 H new ATOM 0 HE3 LYS A 49 1.631 -8.882 4.938 1.00 73.42 H new ATOM 0 HZ1 LYS A 49 3.025 -9.710 6.730 1.00 5.22 H new ATOM 0 HZ2 LYS A 49 2.939 -8.015 6.768 1.00 5.22 H new ATOM 0 HZ3 LYS A 49 2.048 -8.935 7.883 1.00 5.22 H new ATOM 824 N ILE A 50 4.048 -4.957 3.701 1.00 52.30 N ATOM 825 CA ILE A 50 5.464 -4.646 4.000 1.00 40.41 C ATOM 826 C ILE A 50 5.706 -3.128 3.862 1.00 53.01 C ATOM 827 O ILE A 50 6.335 -2.524 4.724 1.00 64.10 O ATOM 828 CB ILE A 50 6.452 -5.425 3.042 1.00 75.43 C ATOM 829 CG1 ILE A 50 6.287 -6.970 3.185 1.00 13.50 C ATOM 830 CG2 ILE A 50 7.931 -5.018 3.285 1.00 62.33 C ATOM 831 CD1 ILE A 50 7.031 -7.785 2.137 1.00 65.44 C ATOM 0 H ILE A 50 3.929 -5.560 2.887 1.00 52.30 H new ATOM 0 HA ILE A 50 5.663 -4.966 5.023 1.00 40.41 H new ATOM 0 HB ILE A 50 6.187 -5.144 2.023 1.00 75.43 H new ATOM 0 HG12 ILE A 50 6.635 -7.270 4.174 1.00 13.50 H new ATOM 0 HG13 ILE A 50 5.226 -7.216 3.132 1.00 13.50 H new ATOM 0 HG21 ILE A 50 8.578 -5.575 2.607 1.00 62.33 H new ATOM 0 HG22 ILE A 50 8.049 -3.950 3.103 1.00 62.33 H new ATOM 0 HG23 ILE A 50 8.206 -5.243 4.316 1.00 62.33 H new ATOM 0 HD11 ILE A 50 6.860 -8.847 2.313 1.00 65.44 H new ATOM 0 HD12 ILE A 50 6.668 -7.519 1.144 1.00 65.44 H new ATOM 0 HD13 ILE A 50 8.098 -7.574 2.202 1.00 65.44 H new ATOM 843 N TRP A 51 5.170 -2.529 2.774 1.00 65.34 N ATOM 844 CA TRP A 51 5.312 -1.084 2.500 1.00 22.24 C ATOM 845 C TRP A 51 4.670 -0.239 3.632 1.00 13.00 C ATOM 846 O TRP A 51 5.361 0.556 4.257 1.00 64.13 O ATOM 847 CB TRP A 51 4.700 -0.720 1.120 1.00 3.35 C ATOM 848 CG TRP A 51 5.004 0.701 0.666 1.00 11.15 C ATOM 849 CD1 TRP A 51 6.090 1.128 -0.049 1.00 33.52 C ATOM 850 CD2 TRP A 51 4.229 1.882 0.922 1.00 20.54 C ATOM 851 NE1 TRP A 51 6.009 2.472 -0.279 1.00 74.35 N ATOM 852 CE2 TRP A 51 4.891 2.958 0.315 1.00 64.24 C ATOM 853 CE3 TRP A 51 3.043 2.129 1.600 1.00 13.44 C ATOM 854 CZ2 TRP A 51 4.406 4.252 0.369 1.00 3.31 C ATOM 855 CZ3 TRP A 51 2.560 3.414 1.662 1.00 24.15 C ATOM 856 CH2 TRP A 51 3.241 4.466 1.048 1.00 20.32 C ATOM 0 H TRP A 51 4.631 -3.030 2.068 1.00 65.34 H new ATOM 0 HA TRP A 51 6.376 -0.850 2.469 1.00 22.24 H new ATOM 0 HB2 TRP A 51 5.075 -1.418 0.372 1.00 3.35 H new ATOM 0 HB3 TRP A 51 3.619 -0.853 1.166 1.00 3.35 H new ATOM 0 HD1 TRP A 51 6.897 0.493 -0.384 1.00 33.52 H new ATOM 0 HE1 TRP A 51 6.682 3.022 -0.812 1.00 74.35 H new ATOM 0 HE3 TRP A 51 2.506 1.320 2.073 1.00 13.44 H new ATOM 0 HZ2 TRP A 51 4.931 5.066 -0.110 1.00 3.31 H new ATOM 0 HZ3 TRP A 51 1.641 3.612 2.193 1.00 24.15 H new ATOM 0 HH2 TRP A 51 2.840 5.467 1.111 1.00 20.32 H new ATOM 867 N PHE A 52 3.357 -0.441 3.894 1.00 42.14 N ATOM 868 CA PHE A 52 2.612 0.293 4.962 1.00 14.13 C ATOM 869 C PHE A 52 3.231 0.086 6.367 1.00 3.15 C ATOM 870 O PHE A 52 3.194 0.995 7.198 1.00 1.11 O ATOM 871 CB PHE A 52 1.099 -0.089 4.951 1.00 41.00 C ATOM 872 CG PHE A 52 0.292 0.668 3.889 1.00 4.20 C ATOM 873 CD1 PHE A 52 0.324 0.288 2.549 1.00 10.14 C ATOM 874 CD2 PHE A 52 -0.467 1.790 4.232 1.00 54.35 C ATOM 875 CE1 PHE A 52 -0.367 1.005 1.590 1.00 61.54 C ATOM 876 CE2 PHE A 52 -1.166 2.498 3.273 1.00 13.30 C ATOM 877 CZ PHE A 52 -1.114 2.108 1.953 1.00 60.14 C ATOM 0 H PHE A 52 2.783 -1.109 3.380 1.00 42.14 H new ATOM 0 HA PHE A 52 2.699 1.356 4.735 1.00 14.13 H new ATOM 0 HB2 PHE A 52 1.003 -1.160 4.776 1.00 41.00 H new ATOM 0 HB3 PHE A 52 0.673 0.113 5.934 1.00 41.00 H new ATOM 0 HD1 PHE A 52 0.897 -0.579 2.255 1.00 10.14 H new ATOM 0 HD2 PHE A 52 -0.508 2.109 5.263 1.00 54.35 H new ATOM 0 HE1 PHE A 52 -0.322 0.702 0.554 1.00 61.54 H new ATOM 0 HE2 PHE A 52 -1.754 3.358 3.559 1.00 13.30 H new ATOM 0 HZ PHE A 52 -1.657 2.664 1.203 1.00 60.14 H new ATOM 887 N GLN A 53 3.798 -1.112 6.611 1.00 61.32 N ATOM 888 CA GLN A 53 4.595 -1.394 7.830 1.00 72.14 C ATOM 889 C GLN A 53 5.820 -0.449 7.913 1.00 51.32 C ATOM 890 O GLN A 53 5.998 0.271 8.898 1.00 33.51 O ATOM 891 CB GLN A 53 5.082 -2.870 7.827 1.00 52.34 C ATOM 892 CG GLN A 53 6.028 -3.246 8.988 1.00 72.24 C ATOM 893 CD GLN A 53 6.767 -4.561 8.751 1.00 54.33 C ATOM 894 OE1 GLN A 53 6.297 -5.627 9.115 1.00 53.34 O ATOM 895 NE2 GLN A 53 7.922 -4.497 8.115 1.00 25.15 N ATOM 0 H GLN A 53 3.720 -1.907 5.977 1.00 61.32 H new ATOM 0 HA GLN A 53 3.957 -1.225 8.697 1.00 72.14 H new ATOM 0 HB2 GLN A 53 4.211 -3.525 7.861 1.00 52.34 H new ATOM 0 HB3 GLN A 53 5.592 -3.067 6.884 1.00 52.34 H new ATOM 0 HG2 GLN A 53 6.756 -2.447 9.130 1.00 72.24 H new ATOM 0 HG3 GLN A 53 5.452 -3.320 9.910 1.00 72.24 H new ATOM 0 HE21 GLN A 53 8.293 -3.593 7.821 1.00 25.15 H new ATOM 0 HE22 GLN A 53 8.443 -5.351 7.917 1.00 25.15 H new ATOM 904 N ASN A 54 6.632 -0.463 6.837 1.00 22.00 N ATOM 905 CA ASN A 54 7.894 0.292 6.756 1.00 70.04 C ATOM 906 C ASN A 54 7.673 1.806 6.883 1.00 51.02 C ATOM 907 O ASN A 54 8.385 2.451 7.615 1.00 73.42 O ATOM 908 CB ASN A 54 8.643 -0.028 5.437 1.00 30.41 C ATOM 909 CG ASN A 54 9.127 -1.476 5.359 1.00 42.23 C ATOM 910 OD1 ASN A 54 9.413 -2.109 6.374 1.00 64.51 O ATOM 911 ND2 ASN A 54 9.233 -2.013 4.156 1.00 41.42 N ATOM 0 H ASN A 54 6.427 -1.002 5.996 1.00 22.00 H new ATOM 0 HA ASN A 54 8.507 -0.024 7.600 1.00 70.04 H new ATOM 0 HB2 ASN A 54 7.983 0.174 4.593 1.00 30.41 H new ATOM 0 HB3 ASN A 54 9.498 0.641 5.340 1.00 30.41 H new ATOM 0 HD21 ASN A 54 9.558 -2.974 4.053 1.00 41.42 H new ATOM 0 HD22 ASN A 54 8.989 -1.466 3.330 1.00 41.42 H new ATOM 918 N ARG A 55 6.669 2.347 6.186 1.00 10.31 N ATOM 919 CA ARG A 55 6.377 3.801 6.184 1.00 30.13 C ATOM 920 C ARG A 55 5.934 4.313 7.568 1.00 51.02 C ATOM 921 O ARG A 55 6.242 5.446 7.937 1.00 12.32 O ATOM 922 CB ARG A 55 5.303 4.124 5.130 1.00 53.31 C ATOM 923 CG ARG A 55 5.670 3.678 3.707 1.00 73.31 C ATOM 924 CD ARG A 55 6.953 4.320 3.152 1.00 10.15 C ATOM 925 NE ARG A 55 6.864 5.791 3.147 1.00 14.51 N ATOM 926 CZ ARG A 55 6.906 6.578 2.089 1.00 4.53 C ATOM 927 NH1 ARG A 55 7.041 6.106 0.879 1.00 13.12 N ATOM 928 NH2 ARG A 55 6.801 7.854 2.253 1.00 10.14 N ATOM 0 H ARG A 55 6.033 1.800 5.606 1.00 10.31 H new ATOM 0 HA ARG A 55 7.304 4.316 5.932 1.00 30.13 H new ATOM 0 HB2 ARG A 55 4.368 3.645 5.420 1.00 53.31 H new ATOM 0 HB3 ARG A 55 5.123 5.199 5.128 1.00 53.31 H new ATOM 0 HG2 ARG A 55 5.787 2.594 3.698 1.00 73.31 H new ATOM 0 HG3 ARG A 55 4.841 3.915 3.040 1.00 73.31 H new ATOM 0 HD2 ARG A 55 7.807 4.008 3.754 1.00 10.15 H new ATOM 0 HD3 ARG A 55 7.131 3.962 2.138 1.00 10.15 H new ATOM 0 HE ARG A 55 6.759 6.247 4.053 1.00 14.51 H new ATOM 0 HH11 ARG A 55 7.118 5.100 0.730 1.00 13.12 H new ATOM 0 HH12 ARG A 55 7.070 6.743 0.083 1.00 13.12 H new ATOM 0 HH21 ARG A 55 6.687 8.240 3.190 1.00 10.14 H new ATOM 0 HH22 ARG A 55 6.832 8.476 1.445 1.00 10.14 H new ATOM 942 N ARG A 56 5.225 3.461 8.329 1.00 1.42 N ATOM 943 CA ARG A 56 4.822 3.775 9.716 1.00 2.31 C ATOM 944 C ARG A 56 6.005 3.559 10.696 1.00 63.14 C ATOM 945 O ARG A 56 6.028 4.136 11.785 1.00 5.13 O ATOM 946 CB ARG A 56 3.587 2.929 10.121 1.00 21.23 C ATOM 947 CG ARG A 56 2.305 3.259 9.312 1.00 30.10 C ATOM 948 CD ARG A 56 1.098 2.376 9.693 1.00 41.42 C ATOM 949 NE ARG A 56 1.347 0.942 9.435 1.00 50.23 N ATOM 950 CZ ARG A 56 1.444 -0.009 10.349 1.00 31.45 C ATOM 951 NH1 ARG A 56 1.379 0.260 11.623 1.00 21.13 N ATOM 952 NH2 ARG A 56 1.648 -1.224 9.973 1.00 22.40 N ATOM 0 H ARG A 56 4.917 2.544 8.007 1.00 1.42 H new ATOM 0 HA ARG A 56 4.542 4.827 9.769 1.00 2.31 H new ATOM 0 HB2 ARG A 56 3.824 1.873 9.992 1.00 21.23 H new ATOM 0 HB3 ARG A 56 3.385 3.083 11.181 1.00 21.23 H new ATOM 0 HG2 ARG A 56 2.044 4.306 9.469 1.00 30.10 H new ATOM 0 HG3 ARG A 56 2.513 3.138 8.249 1.00 30.10 H new ATOM 0 HD2 ARG A 56 0.866 2.518 10.749 1.00 41.42 H new ATOM 0 HD3 ARG A 56 0.223 2.698 9.128 1.00 41.42 H new ATOM 0 HE ARG A 56 1.454 0.659 8.461 1.00 50.23 H new ATOM 0 HH11 ARG A 56 1.250 1.223 11.935 1.00 21.13 H new ATOM 0 HH12 ARG A 56 1.457 -0.492 12.308 1.00 21.13 H new ATOM 0 HH21 ARG A 56 1.733 -1.443 8.980 1.00 22.40 H new ATOM 0 HH22 ARG A 56 1.725 -1.967 10.668 1.00 22.40 H new