USER MOD reduce.3.24.130724 H: found=0, std=0, add=398, rem=0, adj=9 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 -170:sc= 0.00385 USER MOD Set 1.2: A 47 GLN : amide:sc= -0.407 K(o=-0.4,f=-2.1) USER MOD Set 2.1: A 36 HIS : no HD1:sc= -0.12 X(o=-0.28,f=-0.6) USER MOD Set 2.2: A 40 ASN : amide:sc= -0.157 X(o=-0.28,f=-0.6) USER MOD Set 3.1: A 22 LYS NZ :NH3+ 144:sc= 0.635 (180deg=0.224) USER MOD Set 3.2: A 26 GLN : amide:sc= 1.03 K(o=1.7,f=0.38) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -0.0203 X(o=-0.02,f=-0.0057) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -1.95 K(o=-1.9,f=-2.5!) USER MOD Single : A 24 SER OG : rot 77:sc= 0.995 USER MOD Single : A 25 HIS : no HD1:sc= -0.0584 X(o=-0.058,f=0.0024) USER MOD Single : A 27 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0128) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 86:sc= 0.163 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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= -0.312 X(o=-0.31,f=-0.61) USER MOD ----------------------------------------------------------------- ATOM 181 N SER A 12 7.785 0.390 -7.685 1.00 74.21 N ATOM 182 CA SER A 12 8.144 1.331 -8.785 1.00 73.21 C ATOM 183 C SER A 12 7.721 2.778 -8.439 1.00 73.13 C ATOM 184 O SER A 12 6.841 2.963 -7.618 1.00 43.24 O ATOM 185 CB SER A 12 7.465 0.882 -10.094 1.00 55.15 C ATOM 186 OG SER A 12 7.781 1.735 -11.183 1.00 11.33 O ATOM 0 HA SER A 12 9.226 1.316 -8.912 1.00 73.21 H new ATOM 0 HB2 SER A 12 7.774 -0.136 -10.331 1.00 55.15 H new ATOM 0 HB3 SER A 12 6.384 0.862 -9.952 1.00 55.15 H new ATOM 0 HG SER A 12 7.331 1.413 -11.992 1.00 11.33 H new ATOM 192 N HIS A 13 8.338 3.786 -9.102 1.00 61.21 N ATOM 193 CA HIS A 13 8.143 5.235 -8.789 1.00 13.43 C ATOM 194 C HIS A 13 6.646 5.659 -8.836 1.00 42.11 C ATOM 195 O HIS A 13 6.107 6.165 -7.846 1.00 4.31 O ATOM 196 CB HIS A 13 8.987 6.105 -9.768 1.00 72.13 C ATOM 197 CG HIS A 13 9.030 7.583 -9.441 1.00 50.33 C ATOM 198 ND1 HIS A 13 10.125 8.196 -8.871 1.00 33.41 N ATOM 199 CD2 HIS A 13 8.115 8.572 -9.622 1.00 55.13 C ATOM 200 CE1 HIS A 13 9.883 9.478 -8.717 1.00 40.14 C ATOM 201 NE2 HIS A 13 8.673 9.734 -9.163 1.00 74.41 N ATOM 0 H HIS A 13 8.987 3.624 -9.872 1.00 61.21 H new ATOM 0 HA HIS A 13 8.484 5.398 -7.767 1.00 13.43 H new ATOM 0 HB2 HIS A 13 10.007 5.722 -9.782 1.00 72.13 H new ATOM 0 HB3 HIS A 13 8.587 5.983 -10.775 1.00 72.13 H new ATOM 0 HD2 HIS A 13 7.129 8.461 -10.049 1.00 55.13 H new ATOM 0 HE1 HIS A 13 10.565 10.201 -8.294 1.00 40.14 H new ATOM 0 HE2 HIS A 13 8.223 10.650 -9.166 1.00 74.41 H new ATOM 210 N THR A 14 5.995 5.433 -9.995 1.00 24.42 N ATOM 211 CA THR A 14 4.572 5.798 -10.228 1.00 1.13 C ATOM 212 C THR A 14 3.615 5.013 -9.293 1.00 42.30 C ATOM 213 O THR A 14 2.582 5.532 -8.842 1.00 11.31 O ATOM 214 CB THR A 14 4.188 5.554 -11.728 1.00 11.12 C ATOM 215 OG1 THR A 14 5.081 6.291 -12.579 1.00 10.32 O ATOM 216 CG2 THR A 14 2.742 5.966 -12.053 1.00 55.33 C ATOM 0 H THR A 14 6.437 4.991 -10.801 1.00 24.42 H new ATOM 0 HA THR A 14 4.461 6.858 -9.997 1.00 1.13 H new ATOM 0 HB THR A 14 4.272 4.482 -11.904 1.00 11.12 H new ATOM 0 HG1 THR A 14 4.841 6.137 -13.517 1.00 10.32 H new ATOM 0 HG21 THR A 14 2.537 5.773 -13.106 1.00 55.33 H new ATOM 0 HG22 THR A 14 2.052 5.389 -11.437 1.00 55.33 H new ATOM 0 HG23 THR A 14 2.611 7.028 -11.847 1.00 55.33 H new ATOM 224 N GLN A 15 3.993 3.763 -9.010 1.00 32.21 N ATOM 225 CA GLN A 15 3.284 2.877 -8.067 1.00 13.44 C ATOM 226 C GLN A 15 3.352 3.409 -6.616 1.00 42.03 C ATOM 227 O GLN A 15 2.346 3.399 -5.895 1.00 44.41 O ATOM 228 CB GLN A 15 3.915 1.475 -8.171 1.00 63.44 C ATOM 229 CG GLN A 15 3.386 0.440 -7.174 1.00 64.31 C ATOM 230 CD GLN A 15 3.996 -0.925 -7.413 1.00 65.55 C ATOM 231 OE1 GLN A 15 5.041 -1.252 -6.885 1.00 33.53 O ATOM 232 NE2 GLN A 15 3.364 -1.726 -8.232 1.00 14.41 N ATOM 0 H GLN A 15 4.812 3.327 -9.433 1.00 32.21 H new ATOM 0 HA GLN A 15 2.227 2.838 -8.329 1.00 13.44 H new ATOM 0 HB2 GLN A 15 3.754 1.097 -9.181 1.00 63.44 H new ATOM 0 HB3 GLN A 15 4.992 1.569 -8.034 1.00 63.44 H new ATOM 0 HG2 GLN A 15 3.608 0.766 -6.158 1.00 64.31 H new ATOM 0 HG3 GLN A 15 2.301 0.374 -7.258 1.00 64.31 H new ATOM 0 HE21 GLN A 15 2.489 -1.428 -8.662 1.00 14.41 H new ATOM 0 HE22 GLN A 15 3.747 -2.648 -8.440 1.00 14.41 H new ATOM 241 N VAL A 16 4.554 3.874 -6.208 1.00 40.00 N ATOM 242 CA VAL A 16 4.788 4.486 -4.886 1.00 61.21 C ATOM 243 C VAL A 16 3.916 5.743 -4.709 1.00 60.52 C ATOM 244 O VAL A 16 3.395 5.952 -3.630 1.00 42.04 O ATOM 245 CB VAL A 16 6.323 4.812 -4.651 1.00 54.23 C ATOM 246 CG1 VAL A 16 6.562 5.725 -3.414 1.00 1.34 C ATOM 247 CG2 VAL A 16 7.137 3.498 -4.514 1.00 43.33 C ATOM 0 H VAL A 16 5.390 3.834 -6.790 1.00 40.00 H new ATOM 0 HA VAL A 16 4.497 3.759 -4.128 1.00 61.21 H new ATOM 0 HB VAL A 16 6.667 5.365 -5.525 1.00 54.23 H new ATOM 0 HG11 VAL A 16 7.630 5.914 -3.302 1.00 1.34 H new ATOM 0 HG12 VAL A 16 6.038 6.671 -3.553 1.00 1.34 H new ATOM 0 HG13 VAL A 16 6.186 5.230 -2.519 1.00 1.34 H new ATOM 0 HG21 VAL A 16 8.188 3.736 -4.353 1.00 43.33 H new ATOM 0 HG22 VAL A 16 6.761 2.924 -3.667 1.00 43.33 H new ATOM 0 HG23 VAL A 16 7.034 2.909 -5.426 1.00 43.33 H new ATOM 257 N ILE A 17 3.723 6.535 -5.794 1.00 63.33 N ATOM 258 CA ILE A 17 2.800 7.707 -5.790 1.00 22.12 C ATOM 259 C ILE A 17 1.370 7.293 -5.341 1.00 44.13 C ATOM 260 O ILE A 17 0.772 7.941 -4.477 1.00 64.41 O ATOM 261 CB ILE A 17 2.726 8.399 -7.209 1.00 74.40 C ATOM 262 CG1 ILE A 17 4.140 8.869 -7.682 1.00 53.21 C ATOM 263 CG2 ILE A 17 1.726 9.585 -7.211 1.00 73.45 C ATOM 264 CD1 ILE A 17 4.189 9.462 -9.087 1.00 35.33 C ATOM 0 H ILE A 17 4.194 6.386 -6.686 1.00 63.33 H new ATOM 0 HA ILE A 17 3.206 8.424 -5.076 1.00 22.12 H new ATOM 0 HB ILE A 17 2.361 7.653 -7.915 1.00 74.40 H new ATOM 0 HG12 ILE A 17 4.513 9.612 -6.978 1.00 53.21 H new ATOM 0 HG13 ILE A 17 4.821 8.019 -7.639 1.00 53.21 H new ATOM 0 HG21 ILE A 17 1.700 10.038 -8.202 1.00 73.45 H new ATOM 0 HG22 ILE A 17 0.731 9.223 -6.952 1.00 73.45 H new ATOM 0 HG23 ILE A 17 2.043 10.329 -6.480 1.00 73.45 H new ATOM 0 HD11 ILE A 17 5.212 9.757 -9.322 1.00 35.33 H new ATOM 0 HD12 ILE A 17 3.852 8.717 -9.808 1.00 35.33 H new ATOM 0 HD13 ILE A 17 3.539 10.335 -9.136 1.00 35.33 H new ATOM 276 N GLU A 18 0.858 6.184 -5.920 1.00 1.03 N ATOM 277 CA GLU A 18 -0.478 5.628 -5.583 1.00 53.13 C ATOM 278 C GLU A 18 -0.553 5.122 -4.124 1.00 14.42 C ATOM 279 O GLU A 18 -1.555 5.341 -3.425 1.00 2.53 O ATOM 280 CB GLU A 18 -0.824 4.472 -6.555 1.00 51.15 C ATOM 281 CG GLU A 18 -1.003 4.906 -8.019 1.00 44.13 C ATOM 282 CD GLU A 18 -2.143 5.924 -8.206 1.00 14.21 C ATOM 283 OE1 GLU A 18 -3.318 5.552 -8.001 1.00 2.41 O ATOM 284 OE2 GLU A 18 -1.869 7.101 -8.529 1.00 41.13 O ATOM 0 H GLU A 18 1.355 5.649 -6.632 1.00 1.03 H new ATOM 0 HA GLU A 18 -1.203 6.436 -5.686 1.00 53.13 H new ATOM 0 HB2 GLU A 18 -0.034 3.723 -6.505 1.00 51.15 H new ATOM 0 HB3 GLU A 18 -1.742 3.991 -6.216 1.00 51.15 H new ATOM 0 HG2 GLU A 18 -0.071 5.341 -8.380 1.00 44.13 H new ATOM 0 HG3 GLU A 18 -1.203 4.027 -8.632 1.00 44.13 H new ATOM 291 N LEU A 19 0.514 4.431 -3.699 1.00 41.12 N ATOM 292 CA LEU A 19 0.674 3.934 -2.319 1.00 32.22 C ATOM 293 C LEU A 19 0.742 5.112 -1.299 1.00 74.34 C ATOM 294 O LEU A 19 0.211 5.008 -0.192 1.00 4.32 O ATOM 295 CB LEU A 19 1.957 3.060 -2.254 1.00 42.34 C ATOM 296 CG LEU A 19 1.924 1.697 -3.019 1.00 15.22 C ATOM 297 CD1 LEU A 19 3.344 1.127 -3.222 1.00 24.54 C ATOM 298 CD2 LEU A 19 1.024 0.673 -2.292 1.00 3.31 C ATOM 0 H LEU A 19 1.299 4.198 -4.307 1.00 41.12 H new ATOM 0 HA LEU A 19 -0.192 3.331 -2.046 1.00 32.22 H new ATOM 0 HB2 LEU A 19 2.788 3.648 -2.644 1.00 42.34 H new ATOM 0 HB3 LEU A 19 2.175 2.856 -1.206 1.00 42.34 H new ATOM 0 HG LEU A 19 1.498 1.887 -4.004 1.00 15.22 H new ATOM 0 HD11 LEU A 19 3.283 0.179 -3.757 1.00 24.54 H new ATOM 0 HD12 LEU A 19 3.940 1.833 -3.801 1.00 24.54 H new ATOM 0 HD13 LEU A 19 3.814 0.966 -2.252 1.00 24.54 H new ATOM 0 HD21 LEU A 19 1.020 -0.266 -2.846 1.00 3.31 H new ATOM 0 HD22 LEU A 19 1.409 0.499 -1.287 1.00 3.31 H new ATOM 0 HD23 LEU A 19 0.008 1.062 -2.229 1.00 3.31 H new ATOM 310 N GLU A 20 1.395 6.227 -1.702 1.00 22.21 N ATOM 311 CA GLU A 20 1.505 7.475 -0.906 1.00 44.44 C ATOM 312 C GLU A 20 0.134 8.156 -0.736 1.00 4.52 C ATOM 313 O GLU A 20 -0.165 8.669 0.335 1.00 53.31 O ATOM 314 CB GLU A 20 2.480 8.473 -1.601 1.00 12.40 C ATOM 315 CG GLU A 20 3.980 8.108 -1.549 1.00 65.13 C ATOM 316 CD GLU A 20 4.614 8.327 -0.173 1.00 72.42 C ATOM 317 OE1 GLU A 20 4.925 9.488 0.171 1.00 42.41 O ATOM 318 OE2 GLU A 20 4.822 7.359 0.574 1.00 11.33 O ATOM 0 H GLU A 20 1.868 6.287 -2.604 1.00 22.21 H new ATOM 0 HA GLU A 20 1.887 7.202 0.078 1.00 44.44 H new ATOM 0 HB2 GLU A 20 2.186 8.567 -2.646 1.00 12.40 H new ATOM 0 HB3 GLU A 20 2.350 9.454 -1.144 1.00 12.40 H new ATOM 0 HG2 GLU A 20 4.102 7.063 -1.834 1.00 65.13 H new ATOM 0 HG3 GLU A 20 4.517 8.704 -2.287 1.00 65.13 H new ATOM 325 N ARG A 21 -0.667 8.188 -1.829 1.00 23.30 N ATOM 326 CA ARG A 21 -2.060 8.708 -1.815 1.00 25.01 C ATOM 327 C ARG A 21 -2.918 7.965 -0.768 1.00 1.32 C ATOM 328 O ARG A 21 -3.613 8.586 0.041 1.00 71.24 O ATOM 329 CB ARG A 21 -2.709 8.565 -3.221 1.00 23.42 C ATOM 330 CG ARG A 21 -2.040 9.404 -4.330 1.00 45.15 C ATOM 331 CD ARG A 21 -2.606 9.104 -5.733 1.00 4.40 C ATOM 332 NE ARG A 21 -4.048 9.399 -5.841 1.00 0.11 N ATOM 333 CZ ARG A 21 -4.801 9.154 -6.897 1.00 1.54 C ATOM 334 NH1 ARG A 21 -4.334 8.558 -7.950 1.00 25.03 N ATOM 335 NH2 ARG A 21 -6.042 9.508 -6.886 1.00 41.44 N ATOM 0 H ARG A 21 -0.367 7.855 -2.745 1.00 23.30 H new ATOM 0 HA ARG A 21 -2.019 9.763 -1.546 1.00 25.01 H new ATOM 0 HB2 ARG A 21 -2.683 7.515 -3.513 1.00 23.42 H new ATOM 0 HB3 ARG A 21 -3.759 8.850 -3.152 1.00 23.42 H new ATOM 0 HG2 ARG A 21 -2.174 10.463 -4.108 1.00 45.15 H new ATOM 0 HG3 ARG A 21 -0.967 9.211 -4.328 1.00 45.15 H new ATOM 0 HD2 ARG A 21 -2.063 9.692 -6.473 1.00 4.40 H new ATOM 0 HD3 ARG A 21 -2.435 8.054 -5.972 1.00 4.40 H new ATOM 0 HE ARG A 21 -4.500 9.827 -5.033 1.00 0.11 H new ATOM 0 HH11 ARG A 21 -3.358 8.264 -7.979 1.00 25.03 H new ATOM 0 HH12 ARG A 21 -4.943 8.384 -8.750 1.00 25.03 H new ATOM 0 HH21 ARG A 21 -6.433 9.973 -6.066 1.00 41.44 H new ATOM 0 HH22 ARG A 21 -6.632 9.323 -7.697 1.00 41.44 H new ATOM 349 N LYS A 22 -2.819 6.625 -0.786 1.00 72.34 N ATOM 350 CA LYS A 22 -3.557 5.744 0.135 1.00 43.21 C ATOM 351 C LYS A 22 -3.077 5.928 1.600 1.00 53.13 C ATOM 352 O LYS A 22 -3.901 6.002 2.517 1.00 4.54 O ATOM 353 CB LYS A 22 -3.409 4.273 -0.333 1.00 4.40 C ATOM 354 CG LYS A 22 -4.263 3.240 0.442 1.00 75.50 C ATOM 355 CD LYS A 22 -5.790 3.472 0.301 1.00 10.42 C ATOM 356 CE LYS A 22 -6.624 2.363 0.975 1.00 23.32 C ATOM 357 NZ LYS A 22 -8.076 2.664 0.967 1.00 24.32 N ATOM 0 H LYS A 22 -2.223 6.121 -1.442 1.00 72.34 H new ATOM 0 HA LYS A 22 -4.613 6.014 0.116 1.00 43.21 H new ATOM 0 HB2 LYS A 22 -3.672 4.217 -1.389 1.00 4.40 H new ATOM 0 HB3 LYS A 22 -2.360 3.987 -0.251 1.00 4.40 H new ATOM 0 HG2 LYS A 22 -4.021 2.239 0.085 1.00 75.50 H new ATOM 0 HG3 LYS A 22 -3.994 3.276 1.498 1.00 75.50 H new ATOM 0 HD2 LYS A 22 -6.050 4.435 0.741 1.00 10.42 H new ATOM 0 HD3 LYS A 22 -6.050 3.525 -0.756 1.00 10.42 H new ATOM 0 HE2 LYS A 22 -6.449 1.418 0.462 1.00 23.32 H new ATOM 0 HE3 LYS A 22 -6.288 2.234 2.004 1.00 23.32 H new ATOM 0 HZ1 LYS A 22 -8.612 1.783 0.835 1.00 24.32 H new ATOM 0 HZ2 LYS A 22 -8.345 3.101 1.872 1.00 24.32 H new ATOM 0 HZ3 LYS A 22 -8.290 3.320 0.189 1.00 24.32 H new ATOM 371 N PHE A 23 -1.744 6.043 1.784 1.00 70.45 N ATOM 372 CA PHE A 23 -1.108 6.246 3.112 1.00 41.40 C ATOM 373 C PHE A 23 -1.482 7.624 3.731 1.00 73.24 C ATOM 374 O PHE A 23 -1.646 7.747 4.951 1.00 40.42 O ATOM 375 CB PHE A 23 0.436 6.094 2.984 1.00 3.43 C ATOM 376 CG PHE A 23 1.178 5.955 4.318 1.00 44.33 C ATOM 377 CD1 PHE A 23 1.170 4.749 5.010 1.00 43.45 C ATOM 378 CD2 PHE A 23 1.877 7.021 4.880 1.00 73.43 C ATOM 379 CE1 PHE A 23 1.835 4.605 6.205 1.00 3.22 C ATOM 380 CE2 PHE A 23 2.548 6.876 6.077 1.00 34.25 C ATOM 381 CZ PHE A 23 2.525 5.671 6.743 1.00 14.52 C ATOM 0 H PHE A 23 -1.074 5.998 1.017 1.00 70.45 H new ATOM 0 HA PHE A 23 -1.488 5.482 3.790 1.00 41.40 H new ATOM 0 HB2 PHE A 23 0.652 5.219 2.371 1.00 3.43 H new ATOM 0 HB3 PHE A 23 0.830 6.961 2.453 1.00 3.43 H new ATOM 0 HD1 PHE A 23 0.630 3.908 4.600 1.00 43.45 H new ATOM 0 HD2 PHE A 23 1.894 7.974 4.372 1.00 73.43 H new ATOM 0 HE1 PHE A 23 1.817 3.657 6.722 1.00 3.22 H new ATOM 0 HE2 PHE A 23 3.093 7.710 6.493 1.00 34.25 H new ATOM 0 HZ PHE A 23 3.045 5.561 7.683 1.00 14.52 H new ATOM 391 N SER A 24 -1.591 8.655 2.870 1.00 33.45 N ATOM 392 CA SER A 24 -2.002 10.022 3.270 1.00 2.10 C ATOM 393 C SER A 24 -3.462 10.087 3.769 1.00 50.04 C ATOM 394 O SER A 24 -3.769 10.885 4.657 1.00 24.40 O ATOM 395 CB SER A 24 -1.804 11.012 2.097 1.00 51.22 C ATOM 396 OG SER A 24 -0.438 11.092 1.729 1.00 71.53 O ATOM 0 H SER A 24 -1.396 8.566 1.873 1.00 33.45 H new ATOM 0 HA SER A 24 -1.362 10.307 4.105 1.00 2.10 H new ATOM 0 HB2 SER A 24 -2.397 10.691 1.241 1.00 51.22 H new ATOM 0 HB3 SER A 24 -2.166 11.999 2.384 1.00 51.22 H new ATOM 0 HG SER A 24 -0.192 10.299 1.209 1.00 71.53 H new ATOM 402 N HIS A 25 -4.365 9.263 3.196 1.00 23.34 N ATOM 403 CA HIS A 25 -5.776 9.185 3.659 1.00 72.55 C ATOM 404 C HIS A 25 -5.919 8.246 4.877 1.00 2.25 C ATOM 405 O HIS A 25 -6.765 8.479 5.743 1.00 32.31 O ATOM 406 CB HIS A 25 -6.702 8.722 2.504 1.00 43.44 C ATOM 407 CG HIS A 25 -6.888 9.742 1.406 1.00 15.40 C ATOM 408 ND1 HIS A 25 -8.122 10.137 0.933 1.00 23.24 N ATOM 409 CD2 HIS A 25 -5.984 10.433 0.676 1.00 45.04 C ATOM 410 CE1 HIS A 25 -7.960 11.012 -0.035 1.00 22.54 C ATOM 411 NE2 HIS A 25 -6.675 11.208 -0.206 1.00 61.41 N ATOM 0 H HIS A 25 -4.148 8.643 2.415 1.00 23.34 H new ATOM 0 HA HIS A 25 -6.079 10.184 3.972 1.00 72.55 H new ATOM 0 HB2 HIS A 25 -6.293 7.810 2.070 1.00 43.44 H new ATOM 0 HB3 HIS A 25 -7.678 8.468 2.917 1.00 43.44 H new ATOM 0 HD2 HIS A 25 -4.910 10.380 0.774 1.00 45.04 H new ATOM 0 HE1 HIS A 25 -8.751 11.489 -0.594 1.00 22.54 H new ATOM 0 HE2 HIS A 25 -6.259 11.840 -0.890 1.00 61.41 H new ATOM 420 N GLN A 26 -5.087 7.191 4.933 1.00 1.35 N ATOM 421 CA GLN A 26 -5.115 6.197 6.029 1.00 44.42 C ATOM 422 C GLN A 26 -3.762 5.455 6.150 1.00 72.44 C ATOM 423 O GLN A 26 -3.188 5.006 5.156 1.00 72.32 O ATOM 424 CB GLN A 26 -6.273 5.189 5.815 1.00 4.25 C ATOM 425 CG GLN A 26 -6.171 4.347 4.531 1.00 61.35 C ATOM 426 CD GLN A 26 -7.368 3.437 4.330 1.00 2.22 C ATOM 427 OE1 GLN A 26 -8.349 3.811 3.701 1.00 31.33 O ATOM 428 NE2 GLN A 26 -7.298 2.238 4.858 1.00 73.54 N ATOM 0 H GLN A 26 -4.378 7.001 4.225 1.00 1.35 H new ATOM 0 HA GLN A 26 -5.285 6.732 6.963 1.00 44.42 H new ATOM 0 HB2 GLN A 26 -6.312 4.516 6.671 1.00 4.25 H new ATOM 0 HB3 GLN A 26 -7.215 5.738 5.798 1.00 4.25 H new ATOM 0 HG2 GLN A 26 -6.077 5.012 3.672 1.00 61.35 H new ATOM 0 HG3 GLN A 26 -5.264 3.744 4.568 1.00 61.35 H new ATOM 0 HE21 GLN A 26 -6.466 1.957 5.377 1.00 73.54 H new ATOM 0 HE22 GLN A 26 -8.076 1.587 4.750 1.00 73.54 H new ATOM 437 N LYS A 27 -3.267 5.323 7.385 1.00 24.44 N ATOM 438 CA LYS A 27 -1.983 4.658 7.667 1.00 43.43 C ATOM 439 C LYS A 27 -2.129 3.126 7.598 1.00 4.34 C ATOM 440 O LYS A 27 -1.322 2.445 6.964 1.00 35.25 O ATOM 441 CB LYS A 27 -1.463 5.087 9.064 1.00 24.25 C ATOM 442 CG LYS A 27 -1.265 6.613 9.233 1.00 0.14 C ATOM 443 CD LYS A 27 -0.300 7.200 8.183 1.00 40.35 C ATOM 444 CE LYS A 27 0.015 8.685 8.404 1.00 44.20 C ATOM 445 NZ LYS A 27 -1.201 9.525 8.391 1.00 44.44 N ATOM 0 H LYS A 27 -3.741 5.672 8.218 1.00 24.44 H new ATOM 0 HA LYS A 27 -1.262 4.962 6.908 1.00 43.43 H new ATOM 0 HB2 LYS A 27 -2.164 4.738 9.822 1.00 24.25 H new ATOM 0 HB3 LYS A 27 -0.513 4.587 9.254 1.00 24.25 H new ATOM 0 HG2 LYS A 27 -2.230 7.113 9.155 1.00 0.14 H new ATOM 0 HG3 LYS A 27 -0.880 6.818 10.232 1.00 0.14 H new ATOM 0 HD2 LYS A 27 0.631 6.633 8.199 1.00 40.35 H new ATOM 0 HD3 LYS A 27 -0.734 7.072 7.191 1.00 40.35 H new ATOM 0 HE2 LYS A 27 0.528 8.807 9.358 1.00 44.20 H new ATOM 0 HE3 LYS A 27 0.699 9.028 7.628 1.00 44.20 H new ATOM 0 HZ1 LYS A 27 -0.933 10.525 8.493 1.00 44.44 H new ATOM 0 HZ2 LYS A 27 -1.705 9.392 7.491 1.00 44.44 H new ATOM 0 HZ3 LYS A 27 -1.821 9.250 9.179 1.00 44.44 H new ATOM 459 N TYR A 28 -3.178 2.609 8.253 1.00 30.20 N ATOM 460 CA TYR A 28 -3.465 1.162 8.344 1.00 10.33 C ATOM 461 C TYR A 28 -4.518 0.752 7.293 1.00 53.23 C ATOM 462 O TYR A 28 -5.519 1.454 7.100 1.00 73.44 O ATOM 463 CB TYR A 28 -3.980 0.812 9.762 1.00 32.14 C ATOM 464 CG TYR A 28 -3.038 1.250 10.896 1.00 52.24 C ATOM 465 CD1 TYR A 28 -3.148 2.523 11.472 1.00 30.54 C ATOM 466 CD2 TYR A 28 -2.036 0.406 11.379 1.00 35.35 C ATOM 467 CE1 TYR A 28 -2.302 2.929 12.479 1.00 24.24 C ATOM 468 CE2 TYR A 28 -1.188 0.812 12.394 1.00 12.20 C ATOM 469 CZ TYR A 28 -1.324 2.076 12.936 1.00 5.42 C ATOM 470 OH TYR A 28 -0.478 2.488 13.936 1.00 52.12 O ATOM 0 H TYR A 28 -3.862 3.187 8.742 1.00 30.20 H new ATOM 0 HA TYR A 28 -2.543 0.614 8.150 1.00 10.33 H new ATOM 0 HB2 TYR A 28 -4.953 1.281 9.910 1.00 32.14 H new ATOM 0 HB3 TYR A 28 -4.133 -0.265 9.826 1.00 32.14 H new ATOM 0 HD1 TYR A 28 -3.912 3.199 11.118 1.00 30.54 H new ATOM 0 HD2 TYR A 28 -1.921 -0.580 10.953 1.00 35.35 H new ATOM 0 HE1 TYR A 28 -2.406 3.914 12.909 1.00 24.24 H new ATOM 0 HE2 TYR A 28 -0.423 0.144 12.761 1.00 12.20 H new ATOM 0 HH TYR A 28 0.155 1.770 14.146 1.00 52.12 H new ATOM 480 N LEU A 29 -4.278 -0.376 6.609 1.00 55.33 N ATOM 481 CA LEU A 29 -5.232 -0.942 5.630 1.00 4.14 C ATOM 482 C LEU A 29 -6.060 -2.088 6.242 1.00 71.24 C ATOM 483 O LEU A 29 -5.638 -2.739 7.201 1.00 21.32 O ATOM 484 CB LEU A 29 -4.476 -1.473 4.386 1.00 14.20 C ATOM 485 CG LEU A 29 -3.570 -0.450 3.639 1.00 43.41 C ATOM 486 CD1 LEU A 29 -3.003 -1.066 2.352 1.00 45.13 C ATOM 487 CD2 LEU A 29 -4.318 0.870 3.358 1.00 51.15 C ATOM 0 H LEU A 29 -3.424 -0.923 6.714 1.00 55.33 H new ATOM 0 HA LEU A 29 -5.910 -0.140 5.338 1.00 4.14 H new ATOM 0 HB2 LEU A 29 -3.857 -2.315 4.696 1.00 14.20 H new ATOM 0 HB3 LEU A 29 -5.210 -1.860 3.679 1.00 14.20 H new ATOM 0 HG LEU A 29 -2.731 -0.206 4.290 1.00 43.41 H new ATOM 0 HD11 LEU A 29 -2.373 -0.335 1.846 1.00 45.13 H new ATOM 0 HD12 LEU A 29 -2.410 -1.946 2.601 1.00 45.13 H new ATOM 0 HD13 LEU A 29 -3.823 -1.355 1.695 1.00 45.13 H new ATOM 0 HD21 LEU A 29 -3.655 1.560 2.836 1.00 51.15 H new ATOM 0 HD22 LEU A 29 -5.192 0.668 2.739 1.00 51.15 H new ATOM 0 HD23 LEU A 29 -4.636 1.316 4.300 1.00 51.15 H new ATOM 499 N SER A 30 -7.249 -2.310 5.676 1.00 14.03 N ATOM 500 CA SER A 30 -8.028 -3.544 5.906 1.00 24.33 C ATOM 501 C SER A 30 -7.619 -4.594 4.855 1.00 62.53 C ATOM 502 O SER A 30 -6.991 -4.250 3.848 1.00 53.43 O ATOM 503 CB SER A 30 -9.540 -3.255 5.811 1.00 35.31 C ATOM 504 OG SER A 30 -9.928 -2.226 6.705 1.00 32.42 O ATOM 0 H SER A 30 -7.703 -1.647 5.047 1.00 14.03 H new ATOM 0 HA SER A 30 -7.819 -3.924 6.906 1.00 24.33 H new ATOM 0 HB2 SER A 30 -9.793 -2.967 4.791 1.00 35.31 H new ATOM 0 HB3 SER A 30 -10.100 -4.163 6.034 1.00 35.31 H new ATOM 0 HG SER A 30 -9.794 -1.354 6.278 1.00 32.42 H new ATOM 510 N ALA A 31 -7.985 -5.862 5.094 1.00 73.14 N ATOM 511 CA ALA A 31 -7.700 -6.978 4.160 1.00 32.14 C ATOM 512 C ALA A 31 -8.323 -6.760 2.733 1.00 54.33 C ATOM 513 O ALA A 31 -7.607 -6.945 1.739 1.00 44.32 O ATOM 514 CB ALA A 31 -8.143 -8.320 4.783 1.00 21.11 C ATOM 0 H ALA A 31 -8.485 -6.149 5.935 1.00 73.14 H new ATOM 0 HA ALA A 31 -6.621 -7.005 4.005 1.00 32.14 H new ATOM 0 HB1 ALA A 31 -7.929 -9.132 4.088 1.00 21.11 H new ATOM 0 HB2 ALA A 31 -7.600 -8.486 5.714 1.00 21.11 H new ATOM 0 HB3 ALA A 31 -9.213 -8.290 4.988 1.00 21.11 H new ATOM 520 N PRO A 32 -9.648 -6.362 2.585 1.00 11.04 N ATOM 521 CA PRO A 32 -10.234 -6.037 1.248 1.00 31.41 C ATOM 522 C PRO A 32 -9.524 -4.854 0.534 1.00 73.42 C ATOM 523 O PRO A 32 -9.280 -4.914 -0.678 1.00 10.33 O ATOM 524 CB PRO A 32 -11.715 -5.687 1.571 1.00 72.12 C ATOM 525 CG PRO A 32 -11.985 -6.349 2.889 1.00 31.23 C ATOM 526 CD PRO A 32 -10.687 -6.256 3.654 1.00 14.42 C ATOM 0 HA PRO A 32 -10.122 -6.869 0.553 1.00 31.41 H new ATOM 0 HB2 PRO A 32 -11.863 -4.609 1.632 1.00 72.12 H new ATOM 0 HB3 PRO A 32 -12.387 -6.057 0.797 1.00 72.12 H new ATOM 0 HG2 PRO A 32 -12.793 -5.848 3.423 1.00 31.23 H new ATOM 0 HG3 PRO A 32 -12.288 -7.387 2.753 1.00 31.23 H new ATOM 0 HD2 PRO A 32 -10.608 -5.316 4.199 1.00 14.42 H new ATOM 0 HD3 PRO A 32 -10.594 -7.058 4.386 1.00 14.42 H new ATOM 534 N GLU A 33 -9.195 -3.793 1.307 1.00 70.12 N ATOM 535 CA GLU A 33 -8.527 -2.573 0.780 1.00 62.24 C ATOM 536 C GLU A 33 -7.118 -2.873 0.238 1.00 64.21 C ATOM 537 O GLU A 33 -6.726 -2.356 -0.808 1.00 13.41 O ATOM 538 CB GLU A 33 -8.420 -1.482 1.875 1.00 64.01 C ATOM 539 CG GLU A 33 -9.767 -0.999 2.435 1.00 42.32 C ATOM 540 CD GLU A 33 -9.592 0.143 3.442 1.00 54.34 C ATOM 541 OE1 GLU A 33 -9.187 -0.124 4.590 1.00 4.42 O ATOM 542 OE2 GLU A 33 -9.824 1.310 3.085 1.00 40.54 O ATOM 0 H GLU A 33 -9.383 -3.755 2.309 1.00 70.12 H new ATOM 0 HA GLU A 33 -9.147 -2.213 -0.041 1.00 62.24 H new ATOM 0 HB2 GLU A 33 -7.818 -1.870 2.697 1.00 64.01 H new ATOM 0 HB3 GLU A 33 -7.885 -0.626 1.464 1.00 64.01 H new ATOM 0 HG2 GLU A 33 -10.402 -0.665 1.615 1.00 42.32 H new ATOM 0 HG3 GLU A 33 -10.279 -1.832 2.916 1.00 42.32 H new ATOM 549 N ARG A 34 -6.371 -3.707 0.981 1.00 41.45 N ATOM 550 CA ARG A 34 -4.999 -4.102 0.623 1.00 63.32 C ATOM 551 C ARG A 34 -4.969 -4.985 -0.639 1.00 42.23 C ATOM 552 O ARG A 34 -4.095 -4.825 -1.479 1.00 11.20 O ATOM 553 CB ARG A 34 -4.334 -4.834 1.807 1.00 4.51 C ATOM 554 CG ARG A 34 -2.885 -5.295 1.533 1.00 71.24 C ATOM 555 CD ARG A 34 -2.200 -5.838 2.782 1.00 11.43 C ATOM 556 NE ARG A 34 -2.174 -4.831 3.857 1.00 0.21 N ATOM 557 CZ ARG A 34 -2.447 -5.064 5.121 1.00 62.14 C ATOM 558 NH1 ARG A 34 -2.736 -6.258 5.545 1.00 14.22 N ATOM 559 NH2 ARG A 34 -2.431 -4.088 5.953 1.00 73.51 N ATOM 0 H ARG A 34 -6.703 -4.127 1.849 1.00 41.45 H new ATOM 0 HA ARG A 34 -4.438 -3.194 0.400 1.00 63.32 H new ATOM 0 HB2 ARG A 34 -4.336 -4.174 2.675 1.00 4.51 H new ATOM 0 HB3 ARG A 34 -4.937 -5.704 2.067 1.00 4.51 H new ATOM 0 HG2 ARG A 34 -2.892 -6.065 0.762 1.00 71.24 H new ATOM 0 HG3 ARG A 34 -2.308 -4.457 1.141 1.00 71.24 H new ATOM 0 HD2 ARG A 34 -2.723 -6.730 3.128 1.00 11.43 H new ATOM 0 HD3 ARG A 34 -1.181 -6.140 2.539 1.00 11.43 H new ATOM 0 HE ARG A 34 -1.924 -3.876 3.599 1.00 0.21 H new ATOM 0 HH11 ARG A 34 -2.755 -7.041 4.891 1.00 14.22 H new ATOM 0 HH12 ARG A 34 -2.944 -6.412 6.532 1.00 14.22 H new ATOM 0 HH21 ARG A 34 -2.208 -3.146 5.630 1.00 73.51 H new ATOM 0 HH22 ARG A 34 -2.641 -4.253 6.937 1.00 73.51 H new ATOM 573 N ALA A 35 -5.936 -5.920 -0.736 1.00 24.24 N ATOM 574 CA ALA A 35 -6.102 -6.795 -1.916 1.00 61.11 C ATOM 575 C ALA A 35 -6.461 -5.984 -3.185 1.00 43.23 C ATOM 576 O ALA A 35 -5.927 -6.242 -4.267 1.00 63.21 O ATOM 577 CB ALA A 35 -7.173 -7.858 -1.622 1.00 14.11 C ATOM 0 H ALA A 35 -6.622 -6.090 -0.001 1.00 24.24 H new ATOM 0 HA ALA A 35 -5.151 -7.289 -2.114 1.00 61.11 H new ATOM 0 HB1 ALA A 35 -7.295 -8.502 -2.493 1.00 14.11 H new ATOM 0 HB2 ALA A 35 -6.864 -8.458 -0.766 1.00 14.11 H new ATOM 0 HB3 ALA A 35 -8.120 -7.368 -1.398 1.00 14.11 H new ATOM 583 N HIS A 36 -7.360 -4.993 -3.017 1.00 2.21 N ATOM 584 CA HIS A 36 -7.777 -4.070 -4.097 1.00 63.44 C ATOM 585 C HIS A 36 -6.590 -3.202 -4.594 1.00 51.55 C ATOM 586 O HIS A 36 -6.368 -3.063 -5.799 1.00 55.10 O ATOM 587 CB HIS A 36 -8.929 -3.169 -3.587 1.00 31.04 C ATOM 588 CG HIS A 36 -9.443 -2.173 -4.597 1.00 11.43 C ATOM 589 ND1 HIS A 36 -10.300 -2.508 -5.618 1.00 60.44 N ATOM 590 CD2 HIS A 36 -9.202 -0.846 -4.741 1.00 62.51 C ATOM 591 CE1 HIS A 36 -10.566 -1.439 -6.335 1.00 70.24 C ATOM 592 NE2 HIS A 36 -9.913 -0.420 -5.827 1.00 51.24 N ATOM 0 H HIS A 36 -7.820 -4.808 -2.126 1.00 2.21 H new ATOM 0 HA HIS A 36 -8.124 -4.663 -4.943 1.00 63.44 H new ATOM 0 HB2 HIS A 36 -9.756 -3.804 -3.270 1.00 31.04 H new ATOM 0 HB3 HIS A 36 -8.586 -2.628 -2.705 1.00 31.04 H new ATOM 0 HD2 HIS A 36 -8.566 -0.239 -4.114 1.00 62.51 H new ATOM 0 HE1 HIS A 36 -11.214 -1.405 -7.198 1.00 70.24 H new ATOM 0 HE2 HIS A 36 -9.933 0.535 -6.185 1.00 51.24 H new ATOM 601 N LEU A 37 -5.852 -2.618 -3.639 1.00 4.41 N ATOM 602 CA LEU A 37 -4.666 -1.779 -3.918 1.00 25.15 C ATOM 603 C LEU A 37 -3.537 -2.618 -4.574 1.00 23.41 C ATOM 604 O LEU A 37 -2.853 -2.153 -5.489 1.00 21.24 O ATOM 605 CB LEU A 37 -4.181 -1.138 -2.589 1.00 62.00 C ATOM 606 CG LEU A 37 -3.023 -0.093 -2.684 1.00 40.33 C ATOM 607 CD1 LEU A 37 -3.418 1.133 -3.535 1.00 32.54 C ATOM 608 CD2 LEU A 37 -2.565 0.337 -1.280 1.00 64.31 C ATOM 0 H LEU A 37 -6.058 -2.712 -2.644 1.00 4.41 H new ATOM 0 HA LEU A 37 -4.936 -0.992 -4.622 1.00 25.15 H new ATOM 0 HB2 LEU A 37 -5.035 -0.654 -2.115 1.00 62.00 H new ATOM 0 HB3 LEU A 37 -3.860 -1.940 -1.924 1.00 62.00 H new ATOM 0 HG LEU A 37 -2.187 -0.577 -3.189 1.00 40.33 H new ATOM 0 HD11 LEU A 37 -2.583 1.833 -3.574 1.00 32.54 H new ATOM 0 HD12 LEU A 37 -3.667 0.809 -4.546 1.00 32.54 H new ATOM 0 HD13 LEU A 37 -4.282 1.623 -3.087 1.00 32.54 H new ATOM 0 HD21 LEU A 37 -1.758 1.065 -1.367 1.00 64.31 H new ATOM 0 HD22 LEU A 37 -3.402 0.786 -0.746 1.00 64.31 H new ATOM 0 HD23 LEU A 37 -2.209 -0.535 -0.730 1.00 64.31 H new ATOM 620 N ALA A 38 -3.397 -3.874 -4.104 1.00 11.23 N ATOM 621 CA ALA A 38 -2.407 -4.841 -4.617 1.00 31.15 C ATOM 622 C ALA A 38 -2.636 -5.168 -6.104 1.00 5.30 C ATOM 623 O ALA A 38 -1.743 -4.979 -6.919 1.00 65.35 O ATOM 624 CB ALA A 38 -2.436 -6.130 -3.780 1.00 3.43 C ATOM 0 H ALA A 38 -3.974 -4.248 -3.351 1.00 11.23 H new ATOM 0 HA ALA A 38 -1.424 -4.377 -4.531 1.00 31.15 H new ATOM 0 HB1 ALA A 38 -1.701 -6.834 -4.170 1.00 3.43 H new ATOM 0 HB2 ALA A 38 -2.199 -5.895 -2.742 1.00 3.43 H new ATOM 0 HB3 ALA A 38 -3.429 -6.576 -3.833 1.00 3.43 H new ATOM 630 N LYS A 39 -3.856 -5.624 -6.444 1.00 44.42 N ATOM 631 CA LYS A 39 -4.192 -6.074 -7.815 1.00 32.13 C ATOM 632 C LYS A 39 -4.087 -4.932 -8.861 1.00 52.43 C ATOM 633 O LYS A 39 -3.604 -5.151 -9.980 1.00 74.14 O ATOM 634 CB LYS A 39 -5.600 -6.727 -7.851 1.00 61.23 C ATOM 635 CG LYS A 39 -6.772 -5.804 -7.450 1.00 1.40 C ATOM 636 CD LYS A 39 -8.151 -6.494 -7.549 1.00 34.21 C ATOM 637 CE LYS A 39 -8.483 -6.950 -8.979 1.00 64.31 C ATOM 638 NZ LYS A 39 -9.841 -7.534 -9.080 1.00 22.43 N ATOM 0 H LYS A 39 -4.632 -5.692 -5.786 1.00 44.42 H new ATOM 0 HA LYS A 39 -3.450 -6.823 -8.091 1.00 32.13 H new ATOM 0 HB2 LYS A 39 -5.783 -7.100 -8.859 1.00 61.23 H new ATOM 0 HB3 LYS A 39 -5.598 -7.591 -7.187 1.00 61.23 H new ATOM 0 HG2 LYS A 39 -6.619 -5.457 -6.428 1.00 1.40 H new ATOM 0 HG3 LYS A 39 -6.767 -4.922 -8.091 1.00 1.40 H new ATOM 0 HD2 LYS A 39 -8.170 -7.357 -6.883 1.00 34.21 H new ATOM 0 HD3 LYS A 39 -8.923 -5.807 -7.202 1.00 34.21 H new ATOM 0 HE2 LYS A 39 -8.404 -6.100 -9.657 1.00 64.31 H new ATOM 0 HE3 LYS A 39 -7.748 -7.686 -9.303 1.00 64.31 H new ATOM 0 HZ1 LYS A 39 -10.021 -7.827 -10.062 1.00 22.43 H new ATOM 0 HZ2 LYS A 39 -9.911 -8.361 -8.453 1.00 22.43 H new ATOM 0 HZ3 LYS A 39 -10.546 -6.824 -8.796 1.00 22.43 H new ATOM 652 N ASN A 40 -4.527 -3.715 -8.476 1.00 45.44 N ATOM 653 CA ASN A 40 -4.444 -2.507 -9.335 1.00 61.21 C ATOM 654 C ASN A 40 -2.978 -2.118 -9.652 1.00 12.32 C ATOM 655 O ASN A 40 -2.662 -1.719 -10.776 1.00 74.10 O ATOM 656 CB ASN A 40 -5.184 -1.325 -8.664 1.00 64.12 C ATOM 657 CG ASN A 40 -6.700 -1.531 -8.568 1.00 0.34 C ATOM 658 OD1 ASN A 40 -7.307 -2.206 -9.387 1.00 13.44 O ATOM 659 ND2 ASN A 40 -7.324 -0.953 -7.569 1.00 4.34 N ATOM 0 H ASN A 40 -4.949 -3.539 -7.564 1.00 45.44 H new ATOM 0 HA ASN A 40 -4.928 -2.743 -10.283 1.00 61.21 H new ATOM 0 HB2 ASN A 40 -4.781 -1.175 -7.662 1.00 64.12 H new ATOM 0 HB3 ASN A 40 -4.984 -0.414 -9.228 1.00 64.12 H new ATOM 0 HD21 ASN A 40 -8.333 -1.063 -7.466 1.00 4.34 H new ATOM 0 HD22 ASN A 40 -6.800 -0.394 -6.896 1.00 4.34 H new ATOM 666 N LEU A 41 -2.090 -2.270 -8.654 1.00 32.15 N ATOM 667 CA LEU A 41 -0.640 -1.963 -8.795 1.00 3.45 C ATOM 668 C LEU A 41 0.184 -3.221 -9.178 1.00 54.54 C ATOM 669 O LEU A 41 1.405 -3.145 -9.329 1.00 75.53 O ATOM 670 CB LEU A 41 -0.123 -1.341 -7.473 1.00 40.51 C ATOM 671 CG LEU A 41 -0.848 -0.030 -7.023 1.00 50.50 C ATOM 672 CD1 LEU A 41 -0.300 0.489 -5.685 1.00 73.22 C ATOM 673 CD2 LEU A 41 -0.773 1.054 -8.115 1.00 43.14 C ATOM 0 H LEU A 41 -2.348 -2.607 -7.727 1.00 32.15 H new ATOM 0 HA LEU A 41 -0.513 -1.249 -9.608 1.00 3.45 H new ATOM 0 HB2 LEU A 41 -0.221 -2.082 -6.679 1.00 40.51 H new ATOM 0 HB3 LEU A 41 0.941 -1.129 -7.582 1.00 40.51 H new ATOM 0 HG LEU A 41 -1.899 -0.276 -6.871 1.00 50.50 H new ATOM 0 HD11 LEU A 41 -0.828 1.401 -5.405 1.00 73.22 H new ATOM 0 HD12 LEU A 41 -0.447 -0.267 -4.914 1.00 73.22 H new ATOM 0 HD13 LEU A 41 0.764 0.702 -5.786 1.00 73.22 H new ATOM 0 HD21 LEU A 41 -1.286 1.952 -7.772 1.00 43.14 H new ATOM 0 HD22 LEU A 41 0.271 1.289 -8.323 1.00 43.14 H new ATOM 0 HD23 LEU A 41 -1.251 0.688 -9.024 1.00 43.14 H new ATOM 685 N LYS A 42 -0.510 -4.366 -9.353 1.00 71.14 N ATOM 686 CA LYS A 42 0.098 -5.686 -9.665 1.00 13.24 C ATOM 687 C LYS A 42 1.042 -6.216 -8.549 1.00 2.22 C ATOM 688 O LYS A 42 1.815 -7.148 -8.768 1.00 12.32 O ATOM 689 CB LYS A 42 0.776 -5.668 -11.068 1.00 12.41 C ATOM 690 CG LYS A 42 -0.213 -5.377 -12.222 1.00 35.32 C ATOM 691 CD LYS A 42 -1.327 -6.452 -12.320 1.00 55.12 C ATOM 692 CE LYS A 42 -2.351 -6.163 -13.422 1.00 22.43 C ATOM 693 NZ LYS A 42 -3.403 -7.211 -13.495 1.00 63.40 N ATOM 0 H LYS A 42 -1.527 -4.404 -9.281 1.00 71.14 H new ATOM 0 HA LYS A 42 -0.719 -6.407 -9.700 1.00 13.24 H new ATOM 0 HB2 LYS A 42 1.563 -4.914 -11.074 1.00 12.41 H new ATOM 0 HB3 LYS A 42 1.256 -6.631 -11.244 1.00 12.41 H new ATOM 0 HG2 LYS A 42 -0.667 -4.398 -12.072 1.00 35.32 H new ATOM 0 HG3 LYS A 42 0.333 -5.334 -13.165 1.00 35.32 H new ATOM 0 HD2 LYS A 42 -0.869 -7.424 -12.504 1.00 55.12 H new ATOM 0 HD3 LYS A 42 -1.843 -6.519 -11.362 1.00 55.12 H new ATOM 0 HE2 LYS A 42 -2.816 -5.195 -13.239 1.00 22.43 H new ATOM 0 HE3 LYS A 42 -1.840 -6.095 -14.382 1.00 22.43 H new ATOM 0 HZ1 LYS A 42 -4.075 -6.976 -14.253 1.00 63.40 H new ATOM 0 HZ2 LYS A 42 -2.963 -8.132 -13.695 1.00 63.40 H new ATOM 0 HZ3 LYS A 42 -3.909 -7.259 -12.587 1.00 63.40 H new ATOM 707 N LEU A 43 0.913 -5.646 -7.337 1.00 2.01 N ATOM 708 CA LEU A 43 1.581 -6.141 -6.113 1.00 54.25 C ATOM 709 C LEU A 43 0.766 -7.302 -5.482 1.00 44.31 C ATOM 710 O LEU A 43 -0.270 -7.714 -6.012 1.00 20.55 O ATOM 711 CB LEU A 43 1.729 -4.986 -5.076 1.00 12.33 C ATOM 712 CG LEU A 43 2.617 -3.777 -5.496 1.00 71.50 C ATOM 713 CD1 LEU A 43 2.612 -2.667 -4.418 1.00 55.12 C ATOM 714 CD2 LEU A 43 4.056 -4.230 -5.818 1.00 35.23 C ATOM 0 H LEU A 43 0.337 -4.820 -7.175 1.00 2.01 H new ATOM 0 HA LEU A 43 2.570 -6.508 -6.387 1.00 54.25 H new ATOM 0 HB2 LEU A 43 0.733 -4.611 -4.840 1.00 12.33 H new ATOM 0 HB3 LEU A 43 2.138 -5.405 -4.156 1.00 12.33 H new ATOM 0 HG LEU A 43 2.186 -3.355 -6.404 1.00 71.50 H new ATOM 0 HD11 LEU A 43 3.242 -1.840 -4.745 1.00 55.12 H new ATOM 0 HD12 LEU A 43 1.593 -2.310 -4.268 1.00 55.12 H new ATOM 0 HD13 LEU A 43 2.998 -3.068 -3.481 1.00 55.12 H new ATOM 0 HD21 LEU A 43 4.653 -3.366 -6.108 1.00 35.23 H new ATOM 0 HD22 LEU A 43 4.497 -4.696 -4.937 1.00 35.23 H new ATOM 0 HD23 LEU A 43 4.036 -4.949 -6.637 1.00 35.23 H new ATOM 726 N THR A 44 1.254 -7.830 -4.354 1.00 31.33 N ATOM 727 CA THR A 44 0.505 -8.802 -3.514 1.00 71.25 C ATOM 728 C THR A 44 0.157 -8.167 -2.159 1.00 25.42 C ATOM 729 O THR A 44 0.690 -7.106 -1.808 1.00 52.44 O ATOM 730 CB THR A 44 1.322 -10.109 -3.256 1.00 35.23 C ATOM 731 OG1 THR A 44 2.532 -9.791 -2.541 1.00 62.13 O ATOM 732 CG2 THR A 44 1.654 -10.850 -4.562 1.00 63.12 C ATOM 0 H THR A 44 2.179 -7.603 -3.988 1.00 31.33 H new ATOM 0 HA THR A 44 -0.401 -9.063 -4.060 1.00 71.25 H new ATOM 0 HB THR A 44 0.704 -10.776 -2.655 1.00 35.23 H new ATOM 0 HG1 THR A 44 3.115 -10.578 -2.518 1.00 62.13 H new ATOM 0 HG21 THR A 44 2.222 -11.752 -4.334 1.00 63.12 H new ATOM 0 HG22 THR A 44 0.729 -11.123 -5.071 1.00 63.12 H new ATOM 0 HG23 THR A 44 2.246 -10.202 -5.208 1.00 63.12 H new ATOM 740 N GLU A 45 -0.739 -8.824 -1.396 1.00 61.40 N ATOM 741 CA GLU A 45 -1.059 -8.419 -0.006 1.00 21.11 C ATOM 742 C GLU A 45 0.186 -8.487 0.919 1.00 2.30 C ATOM 743 O GLU A 45 0.237 -7.796 1.927 1.00 61.03 O ATOM 744 CB GLU A 45 -2.207 -9.280 0.578 1.00 4.12 C ATOM 745 CG GLU A 45 -3.570 -9.065 -0.104 1.00 55.40 C ATOM 746 CD GLU A 45 -4.710 -9.830 0.587 1.00 42.34 C ATOM 747 OE1 GLU A 45 -5.091 -9.450 1.718 1.00 24.25 O ATOM 748 OE2 GLU A 45 -5.238 -10.808 0.009 1.00 41.32 O ATOM 0 H GLU A 45 -1.258 -9.641 -1.718 1.00 61.40 H new ATOM 0 HA GLU A 45 -1.388 -7.381 -0.048 1.00 21.11 H new ATOM 0 HB2 GLU A 45 -1.935 -10.332 0.495 1.00 4.12 H new ATOM 0 HB3 GLU A 45 -2.307 -9.059 1.641 1.00 4.12 H new ATOM 0 HG2 GLU A 45 -3.804 -8.000 -0.110 1.00 55.40 H new ATOM 0 HG3 GLU A 45 -3.504 -9.382 -1.145 1.00 55.40 H new ATOM 755 N THR A 46 1.178 -9.325 0.553 1.00 35.41 N ATOM 756 CA THR A 46 2.482 -9.381 1.243 1.00 35.23 C ATOM 757 C THR A 46 3.258 -8.070 1.014 1.00 63.34 C ATOM 758 O THR A 46 3.633 -7.388 1.967 1.00 22.51 O ATOM 759 CB THR A 46 3.332 -10.600 0.735 1.00 2.11 C ATOM 760 OG1 THR A 46 2.651 -11.830 1.037 1.00 33.12 O ATOM 761 CG2 THR A 46 4.742 -10.641 1.353 1.00 51.12 C ATOM 0 H THR A 46 1.098 -9.979 -0.226 1.00 35.41 H new ATOM 0 HA THR A 46 2.298 -9.509 2.310 1.00 35.23 H new ATOM 0 HB THR A 46 3.446 -10.478 -0.342 1.00 2.11 H new ATOM 0 HG1 THR A 46 3.185 -12.587 0.716 1.00 33.12 H new ATOM 0 HG21 THR A 46 5.284 -11.504 0.966 1.00 51.12 H new ATOM 0 HG22 THR A 46 5.279 -9.729 1.094 1.00 51.12 H new ATOM 0 HG23 THR A 46 4.662 -10.719 2.437 1.00 51.12 H new ATOM 769 N GLN A 47 3.442 -7.725 -0.276 1.00 61.31 N ATOM 770 CA GLN A 47 4.195 -6.530 -0.718 1.00 41.53 C ATOM 771 C GLN A 47 3.616 -5.216 -0.134 1.00 41.52 C ATOM 772 O GLN A 47 4.335 -4.446 0.505 1.00 21.31 O ATOM 773 CB GLN A 47 4.203 -6.488 -2.271 1.00 12.34 C ATOM 774 CG GLN A 47 5.010 -7.630 -2.931 1.00 73.34 C ATOM 775 CD GLN A 47 4.834 -7.705 -4.446 1.00 11.40 C ATOM 776 OE1 GLN A 47 3.979 -8.412 -4.940 1.00 50.44 O ATOM 777 NE2 GLN A 47 5.592 -6.940 -5.183 1.00 63.41 N ATOM 0 H GLN A 47 3.068 -8.273 -1.051 1.00 61.31 H new ATOM 0 HA GLN A 47 5.215 -6.608 -0.341 1.00 41.53 H new ATOM 0 HB2 GLN A 47 3.175 -6.530 -2.630 1.00 12.34 H new ATOM 0 HB3 GLN A 47 4.615 -5.532 -2.595 1.00 12.34 H new ATOM 0 HG2 GLN A 47 6.067 -7.496 -2.702 1.00 73.34 H new ATOM 0 HG3 GLN A 47 4.707 -8.580 -2.491 1.00 73.34 H new ATOM 0 HE21 GLN A 47 6.304 -6.354 -4.746 1.00 63.41 H new ATOM 0 HE22 GLN A 47 5.473 -6.928 -6.196 1.00 63.41 H new ATOM 786 N VAL A 48 2.305 -4.997 -0.340 1.00 10.45 N ATOM 787 CA VAL A 48 1.601 -3.782 0.129 1.00 11.01 C ATOM 788 C VAL A 48 1.631 -3.651 1.681 1.00 5.43 C ATOM 789 O VAL A 48 1.829 -2.549 2.213 1.00 52.12 O ATOM 790 CB VAL A 48 0.114 -3.758 -0.390 1.00 1.43 C ATOM 791 CG1 VAL A 48 -0.645 -2.506 0.094 1.00 42.02 C ATOM 792 CG2 VAL A 48 0.063 -3.854 -1.931 1.00 74.12 C ATOM 0 H VAL A 48 1.702 -5.654 -0.835 1.00 10.45 H new ATOM 0 HA VAL A 48 2.134 -2.926 -0.286 1.00 11.01 H new ATOM 0 HB VAL A 48 -0.384 -4.631 0.031 1.00 1.43 H new ATOM 0 HG11 VAL A 48 -1.666 -2.530 -0.287 1.00 42.02 H new ATOM 0 HG12 VAL A 48 -0.664 -2.491 1.184 1.00 42.02 H new ATOM 0 HG13 VAL A 48 -0.142 -1.611 -0.272 1.00 42.02 H new ATOM 0 HG21 VAL A 48 -0.975 -3.835 -2.263 1.00 74.12 H new ATOM 0 HG22 VAL A 48 0.598 -3.010 -2.366 1.00 74.12 H new ATOM 0 HG23 VAL A 48 0.530 -4.785 -2.253 1.00 74.12 H new ATOM 802 N LYS A 49 1.460 -4.796 2.392 1.00 63.40 N ATOM 803 CA LYS A 49 1.527 -4.836 3.872 1.00 21.23 C ATOM 804 C LYS A 49 2.907 -4.369 4.374 1.00 72.32 C ATOM 805 O LYS A 49 2.987 -3.492 5.234 1.00 11.34 O ATOM 806 CB LYS A 49 1.227 -6.257 4.417 1.00 32.10 C ATOM 807 CG LYS A 49 1.186 -6.347 5.961 1.00 73.51 C ATOM 808 CD LYS A 49 0.786 -7.741 6.483 1.00 12.42 C ATOM 809 CE LYS A 49 1.800 -8.841 6.128 1.00 23.23 C ATOM 810 NZ LYS A 49 1.412 -10.155 6.710 1.00 14.33 N ATOM 0 H LYS A 49 1.275 -5.702 1.962 1.00 63.40 H new ATOM 0 HA LYS A 49 0.763 -4.154 4.246 1.00 21.23 H new ATOM 0 HB2 LYS A 49 0.269 -6.592 4.019 1.00 32.10 H new ATOM 0 HB3 LYS A 49 1.986 -6.945 4.044 1.00 32.10 H new ATOM 0 HG2 LYS A 49 2.167 -6.086 6.359 1.00 73.51 H new ATOM 0 HG3 LYS A 49 0.481 -5.608 6.342 1.00 73.51 H new ATOM 0 HD2 LYS A 49 0.674 -7.697 7.566 1.00 12.42 H new ATOM 0 HD3 LYS A 49 -0.188 -8.009 6.073 1.00 12.42 H new ATOM 0 HE2 LYS A 49 1.875 -8.931 5.044 1.00 23.23 H new ATOM 0 HE3 LYS A 49 2.787 -8.558 6.494 1.00 23.23 H new ATOM 0 HZ1 LYS A 49 2.119 -10.872 6.450 1.00 14.33 H new ATOM 0 HZ2 LYS A 49 1.365 -10.075 7.746 1.00 14.33 H new ATOM 0 HZ3 LYS A 49 0.481 -10.437 6.341 1.00 14.33 H new ATOM 824 N ILE A 50 3.978 -4.957 3.801 1.00 51.10 N ATOM 825 CA ILE A 50 5.374 -4.607 4.130 1.00 15.53 C ATOM 826 C ILE A 50 5.667 -3.113 3.834 1.00 51.10 C ATOM 827 O ILE A 50 6.326 -2.458 4.632 1.00 61.34 O ATOM 828 CB ILE A 50 6.393 -5.544 3.362 1.00 21.32 C ATOM 829 CG1 ILE A 50 6.206 -7.035 3.811 1.00 31.21 C ATOM 830 CG2 ILE A 50 7.866 -5.091 3.563 1.00 63.42 C ATOM 831 CD1 ILE A 50 7.042 -8.049 3.039 1.00 63.41 C ATOM 0 H ILE A 50 3.898 -5.689 3.096 1.00 51.10 H new ATOM 0 HA ILE A 50 5.508 -4.767 5.200 1.00 15.53 H new ATOM 0 HB ILE A 50 6.174 -5.464 2.297 1.00 21.32 H new ATOM 0 HG12 ILE A 50 6.453 -7.114 4.870 1.00 31.21 H new ATOM 0 HG13 ILE A 50 5.154 -7.301 3.708 1.00 31.21 H new ATOM 0 HG21 ILE A 50 8.531 -5.762 3.019 1.00 63.42 H new ATOM 0 HG22 ILE A 50 7.989 -4.075 3.187 1.00 63.42 H new ATOM 0 HG23 ILE A 50 8.113 -5.118 4.624 1.00 63.42 H new ATOM 0 HD11 ILE A 50 6.844 -9.050 3.422 1.00 63.41 H new ATOM 0 HD12 ILE A 50 6.781 -8.006 1.982 1.00 63.41 H new ATOM 0 HD13 ILE A 50 8.100 -7.817 3.161 1.00 63.41 H new ATOM 843 N TRP A 51 5.138 -2.582 2.708 1.00 34.40 N ATOM 844 CA TRP A 51 5.329 -1.162 2.313 1.00 54.21 C ATOM 845 C TRP A 51 4.758 -0.195 3.384 1.00 25.11 C ATOM 846 O TRP A 51 5.498 0.614 3.941 1.00 42.33 O ATOM 847 CB TRP A 51 4.682 -0.884 0.924 1.00 72.40 C ATOM 848 CG TRP A 51 5.080 0.450 0.304 1.00 63.53 C ATOM 849 CD1 TRP A 51 6.135 0.683 -0.534 1.00 72.35 C ATOM 850 CD2 TRP A 51 4.452 1.731 0.497 1.00 30.43 C ATOM 851 NE1 TRP A 51 6.180 2.001 -0.891 1.00 21.54 N ATOM 852 CE2 TRP A 51 5.164 2.668 -0.271 1.00 23.42 C ATOM 853 CE3 TRP A 51 3.353 2.171 1.234 1.00 74.42 C ATOM 854 CZ2 TRP A 51 4.816 4.015 -0.313 1.00 34.43 C ATOM 855 CZ3 TRP A 51 3.008 3.505 1.199 1.00 54.23 C ATOM 856 CH2 TRP A 51 3.733 4.413 0.425 1.00 4.35 C ATOM 0 H TRP A 51 4.571 -3.118 2.051 1.00 34.40 H new ATOM 0 HA TRP A 51 6.401 -0.981 2.238 1.00 54.21 H new ATOM 0 HB2 TRP A 51 4.958 -1.686 0.240 1.00 72.40 H new ATOM 0 HB3 TRP A 51 3.597 -0.914 1.029 1.00 72.40 H new ATOM 0 HD1 TRP A 51 6.835 -0.069 -0.867 1.00 72.35 H new ATOM 0 HE1 TRP A 51 6.864 2.420 -1.521 1.00 21.54 H new ATOM 0 HE3 TRP A 51 2.778 1.474 1.826 1.00 74.42 H new ATOM 0 HZ2 TRP A 51 5.379 4.720 -0.906 1.00 34.43 H new ATOM 0 HZ3 TRP A 51 2.165 3.853 1.778 1.00 54.23 H new ATOM 0 HH2 TRP A 51 3.434 5.451 0.408 1.00 4.35 H new ATOM 867 N PHE A 52 3.437 -0.302 3.658 1.00 32.31 N ATOM 868 CA PHE A 52 2.742 0.533 4.685 1.00 42.21 C ATOM 869 C PHE A 52 3.347 0.363 6.101 1.00 53.53 C ATOM 870 O PHE A 52 3.399 1.321 6.887 1.00 35.51 O ATOM 871 CB PHE A 52 1.217 0.218 4.703 1.00 73.21 C ATOM 872 CG PHE A 52 0.451 0.857 3.545 1.00 50.43 C ATOM 873 CD1 PHE A 52 0.593 0.392 2.243 1.00 50.34 C ATOM 874 CD2 PHE A 52 -0.390 1.948 3.758 1.00 42.02 C ATOM 875 CE1 PHE A 52 -0.066 1.000 1.199 1.00 32.14 C ATOM 876 CE2 PHE A 52 -1.054 2.549 2.710 1.00 74.23 C ATOM 877 CZ PHE A 52 -0.891 2.075 1.432 1.00 61.41 C ATOM 0 H PHE A 52 2.821 -0.961 3.182 1.00 32.31 H new ATOM 0 HA PHE A 52 2.890 1.574 4.400 1.00 42.21 H new ATOM 0 HB2 PHE A 52 1.076 -0.862 4.670 1.00 73.21 H new ATOM 0 HB3 PHE A 52 0.793 0.566 5.645 1.00 73.21 H new ATOM 0 HD1 PHE A 52 1.229 -0.458 2.048 1.00 50.34 H new ATOM 0 HD2 PHE A 52 -0.524 2.328 4.760 1.00 42.02 H new ATOM 0 HE1 PHE A 52 0.065 0.631 0.192 1.00 32.14 H new ATOM 0 HE2 PHE A 52 -1.702 3.393 2.894 1.00 74.23 H new ATOM 0 HZ PHE A 52 -1.410 2.546 0.610 1.00 61.41 H new ATOM 887 N GLN A 53 3.804 -0.868 6.396 1.00 50.45 N ATOM 888 CA GLN A 53 4.490 -1.212 7.658 1.00 54.44 C ATOM 889 C GLN A 53 5.810 -0.416 7.801 1.00 2.22 C ATOM 890 O GLN A 53 6.067 0.195 8.842 1.00 54.31 O ATOM 891 CB GLN A 53 4.773 -2.735 7.672 1.00 74.43 C ATOM 892 CG GLN A 53 5.441 -3.278 8.941 1.00 20.20 C ATOM 893 CD GLN A 53 5.844 -4.744 8.799 1.00 23.40 C ATOM 894 OE1 GLN A 53 5.084 -5.645 9.117 1.00 71.12 O ATOM 895 NE2 GLN A 53 7.036 -4.986 8.285 1.00 43.15 N ATOM 0 H GLN A 53 3.707 -1.660 5.760 1.00 50.45 H new ATOM 0 HA GLN A 53 3.851 -0.948 8.501 1.00 54.44 H new ATOM 0 HB2 GLN A 53 3.830 -3.262 7.527 1.00 74.43 H new ATOM 0 HB3 GLN A 53 5.407 -2.975 6.819 1.00 74.43 H new ATOM 0 HG2 GLN A 53 6.324 -2.681 9.169 1.00 20.20 H new ATOM 0 HG3 GLN A 53 4.758 -3.171 9.783 1.00 20.20 H new ATOM 0 HE21 GLN A 53 7.648 -4.211 8.029 1.00 43.15 H new ATOM 0 HE22 GLN A 53 7.345 -5.948 8.144 1.00 43.15 H new ATOM 904 N ASN A 54 6.622 -0.424 6.722 1.00 24.42 N ATOM 905 CA ASN A 54 7.901 0.317 6.646 1.00 20.13 C ATOM 906 C ASN A 54 7.679 1.830 6.765 1.00 51.40 C ATOM 907 O ASN A 54 8.382 2.491 7.499 1.00 21.32 O ATOM 908 CB ASN A 54 8.648 0.008 5.325 1.00 45.30 C ATOM 909 CG ASN A 54 9.121 -1.435 5.205 1.00 43.43 C ATOM 910 OD1 ASN A 54 9.416 -2.092 6.189 1.00 43.34 O ATOM 911 ND2 ASN A 54 9.200 -1.940 3.994 1.00 11.25 N ATOM 0 H ASN A 54 6.408 -0.948 5.873 1.00 24.42 H new ATOM 0 HA ASN A 54 8.512 -0.015 7.486 1.00 20.13 H new ATOM 0 HB2 ASN A 54 7.991 0.235 4.486 1.00 45.30 H new ATOM 0 HB3 ASN A 54 9.510 0.670 5.243 1.00 45.30 H new ATOM 0 HD21 ASN A 54 9.514 -2.902 3.862 1.00 11.25 H new ATOM 0 HD22 ASN A 54 8.948 -1.370 3.186 1.00 11.25 H new ATOM 918 N ARG A 55 6.681 2.355 6.038 1.00 44.40 N ATOM 919 CA ARG A 55 6.346 3.801 6.032 1.00 41.02 C ATOM 920 C ARG A 55 5.996 4.347 7.441 1.00 10.33 C ATOM 921 O ARG A 55 6.336 5.481 7.762 1.00 32.33 O ATOM 922 CB ARG A 55 5.206 4.085 5.000 1.00 4.31 C ATOM 923 CG ARG A 55 5.663 4.501 3.577 1.00 21.22 C ATOM 924 CD ARG A 55 6.559 3.468 2.855 1.00 0.02 C ATOM 925 NE ARG A 55 7.939 3.446 3.353 1.00 70.03 N ATOM 926 CZ ARG A 55 8.884 2.647 2.925 1.00 74.12 C ATOM 927 NH1 ARG A 55 8.668 1.796 1.963 1.00 53.04 N ATOM 928 NH2 ARG A 55 10.052 2.714 3.465 1.00 15.21 N ATOM 0 H ARG A 55 6.079 1.795 5.435 1.00 44.40 H new ATOM 0 HA ARG A 55 7.240 4.342 5.722 1.00 41.02 H new ATOM 0 HB2 ARG A 55 4.589 3.190 4.915 1.00 4.31 H new ATOM 0 HB3 ARG A 55 4.569 4.874 5.400 1.00 4.31 H new ATOM 0 HG2 ARG A 55 4.779 4.684 2.966 1.00 21.22 H new ATOM 0 HG3 ARG A 55 6.204 5.445 3.646 1.00 21.22 H new ATOM 0 HD2 ARG A 55 6.123 2.476 2.971 1.00 0.02 H new ATOM 0 HD3 ARG A 55 6.569 3.689 1.788 1.00 0.02 H new ATOM 0 HE ARG A 55 8.182 4.106 4.092 1.00 70.03 H new ATOM 0 HH11 ARG A 55 7.748 1.742 1.527 1.00 53.04 H new ATOM 0 HH12 ARG A 55 9.419 1.183 1.646 1.00 53.04 H new ATOM 0 HH21 ARG A 55 10.230 3.383 4.215 1.00 15.21 H new ATOM 0 HH22 ARG A 55 10.799 2.098 3.143 1.00 15.21 H new ATOM 942 N ARG A 56 5.329 3.530 8.280 1.00 63.10 N ATOM 943 CA ARG A 56 5.033 3.899 9.688 1.00 11.23 C ATOM 944 C ARG A 56 6.281 3.718 10.593 1.00 11.21 C ATOM 945 O ARG A 56 6.528 4.520 11.503 1.00 63.13 O ATOM 946 CB ARG A 56 3.841 3.063 10.226 1.00 11.24 C ATOM 947 CG ARG A 56 2.514 3.316 9.481 1.00 1.41 C ATOM 948 CD ARG A 56 1.347 2.475 10.019 1.00 30.30 C ATOM 949 NE ARG A 56 1.619 1.028 9.941 1.00 75.11 N ATOM 950 CZ ARG A 56 1.063 0.184 9.092 1.00 70.13 C ATOM 951 NH1 ARG A 56 0.243 0.582 8.176 1.00 3.54 N ATOM 952 NH2 ARG A 56 1.358 -1.059 9.164 1.00 30.30 N ATOM 0 H ARG A 56 4.983 2.609 8.011 1.00 63.10 H new ATOM 0 HA ARG A 56 4.758 4.954 9.709 1.00 11.23 H new ATOM 0 HB2 ARG A 56 4.091 2.004 10.154 1.00 11.24 H new ATOM 0 HB3 ARG A 56 3.701 3.287 11.284 1.00 11.24 H new ATOM 0 HG2 ARG A 56 2.258 4.373 9.558 1.00 1.41 H new ATOM 0 HG3 ARG A 56 2.652 3.098 8.422 1.00 1.41 H new ATOM 0 HD2 ARG A 56 1.151 2.750 11.055 1.00 30.30 H new ATOM 0 HD3 ARG A 56 0.445 2.704 9.452 1.00 30.30 H new ATOM 0 HE ARG A 56 2.296 0.646 10.601 1.00 75.11 H new ATOM 0 HH11 ARG A 56 0.010 1.572 8.095 1.00 3.54 H new ATOM 0 HH12 ARG A 56 -0.171 -0.094 7.534 1.00 3.54 H new ATOM 0 HH21 ARG A 56 2.016 -1.387 9.871 1.00 30.30 H new ATOM 0 HH22 ARG A 56 0.935 -1.722 8.514 1.00 30.30 H new