USER MOD reduce.3.24.130724 H: found=0, std=0, add=381, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 382 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 Single : A 15 THR OG1 : rot 180:sc= -0.0572 USER MOD Single : A 18 GLN : amide:sc= -1.66 K(o=-1.7,f=-9!) USER MOD Single : A 24 ASN : amide:sc= -2.16! C(o=-2.2!,f=-3.4!) USER MOD Single : A 27 GLN : amide:sc= -0.116 X(o=-0.12,f=-0.12) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 155:sc= -0.108 (180deg=-0.575) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 51:sc= 1.2 USER MOD Single : A 39 GLN : amide:sc= -0.0234 K(o=-0.023,f=-1.2) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 HIS : no HD1:sc= -0.0373 X(o=-0.037,f=0) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ -161:sc= 0 (180deg=-0.348) USER MOD Single : A 57 ASN : amide:sc= -0.402 X(o=-0.4,f=0) USER MOD ----------------------------------------------------------------- ATOM 189 N PHE A 14 -11.105 1.853 -1.823 1.00 0.00 N ATOM 190 CA PHE A 14 -11.047 1.206 -0.517 1.00 0.00 C ATOM 191 C PHE A 14 -11.917 1.945 0.495 1.00 0.00 C ATOM 192 O PHE A 14 -12.208 3.131 0.333 1.00 0.00 O ATOM 193 CB PHE A 14 -9.602 1.146 -0.018 1.00 0.00 C ATOM 194 CG PHE A 14 -8.704 0.305 -0.880 1.00 0.00 C ATOM 195 CD1 PHE A 14 -8.295 0.757 -2.124 1.00 0.00 C ATOM 196 CD2 PHE A 14 -8.269 -0.937 -0.446 1.00 0.00 C ATOM 197 CE1 PHE A 14 -7.469 -0.015 -2.919 1.00 0.00 C ATOM 198 CE2 PHE A 14 -7.443 -1.713 -1.237 1.00 0.00 C ATOM 199 CZ PHE A 14 -7.042 -1.251 -2.475 1.00 0.00 C ATOM 0 HA PHE A 14 -11.429 0.191 -0.625 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -9.201 2.158 0.031 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -9.593 0.750 0.997 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -8.625 1.723 -2.476 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -8.579 -1.303 0.522 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -7.158 0.348 -3.887 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -7.112 -2.680 -0.887 1.00 0.00 H new ATOM 0 HZ PHE A 14 -6.396 -1.855 -3.095 1.00 0.00 H new ATOM 209 N THR A 15 -12.330 1.236 1.541 1.00 0.00 N ATOM 210 CA THR A 15 -13.168 1.823 2.580 1.00 0.00 C ATOM 211 C THR A 15 -12.323 2.529 3.634 1.00 0.00 C ATOM 212 O THR A 15 -11.124 2.275 3.755 1.00 0.00 O ATOM 213 CB THR A 15 -14.040 0.756 3.267 1.00 0.00 C ATOM 214 OG1 THR A 15 -14.962 1.382 4.167 1.00 0.00 O ATOM 215 CG2 THR A 15 -13.178 -0.240 4.029 1.00 0.00 C ATOM 0 H THR A 15 -12.098 0.254 1.691 1.00 0.00 H new ATOM 0 HA THR A 15 -13.816 2.551 2.091 1.00 0.00 H new ATOM 0 HB THR A 15 -14.592 0.219 2.496 1.00 0.00 H new ATOM 0 HG1 THR A 15 -15.514 0.697 4.599 1.00 0.00 H new ATOM 0 HG21 THR A 15 -13.816 -0.984 4.506 1.00 0.00 H new ATOM 0 HG22 THR A 15 -12.497 -0.736 3.337 1.00 0.00 H new ATOM 0 HG23 THR A 15 -12.602 0.285 4.791 1.00 0.00 H new ATOM 223 N ASP A 16 -12.955 3.415 4.395 1.00 0.00 N ATOM 224 CA ASP A 16 -12.260 4.157 5.442 1.00 0.00 C ATOM 225 C ASP A 16 -11.427 3.220 6.310 1.00 0.00 C ATOM 226 O ASP A 16 -10.249 3.475 6.560 1.00 0.00 O ATOM 227 CB ASP A 16 -13.265 4.918 6.309 1.00 0.00 C ATOM 228 CG ASP A 16 -14.514 4.108 6.594 1.00 0.00 C ATOM 229 OD1 ASP A 16 -14.519 3.358 7.593 1.00 0.00 O ATOM 230 OD2 ASP A 16 -15.486 4.223 5.819 1.00 0.00 O ATOM 0 H ASP A 16 -13.947 3.637 4.307 1.00 0.00 H new ATOM 0 HA ASP A 16 -11.590 4.871 4.964 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -12.792 5.194 7.251 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -13.543 5.845 5.808 1.00 0.00 H new ATOM 235 N GLU A 17 -12.047 2.137 6.768 1.00 0.00 N ATOM 236 CA GLU A 17 -11.362 1.164 7.610 1.00 0.00 C ATOM 237 C GLU A 17 -10.069 0.689 6.952 1.00 0.00 C ATOM 238 O GLU A 17 -9.018 0.640 7.590 1.00 0.00 O ATOM 239 CB GLU A 17 -12.273 -0.032 7.891 1.00 0.00 C ATOM 240 CG GLU A 17 -11.804 -0.896 9.049 1.00 0.00 C ATOM 241 CD GLU A 17 -12.864 -1.877 9.512 1.00 0.00 C ATOM 242 OE1 GLU A 17 -13.711 -2.269 8.683 1.00 0.00 O ATOM 243 OE2 GLU A 17 -12.847 -2.251 10.704 1.00 0.00 O ATOM 0 H GLU A 17 -13.022 1.912 6.570 1.00 0.00 H new ATOM 0 HA GLU A 17 -11.112 1.650 8.553 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -13.279 0.330 8.103 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -12.338 -0.647 6.993 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -10.912 -1.446 8.749 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -11.518 -0.255 9.883 1.00 0.00 H new ATOM 250 N GLN A 18 -10.157 0.341 5.673 1.00 0.00 N ATOM 251 CA GLN A 18 -8.995 -0.131 4.928 1.00 0.00 C ATOM 252 C GLN A 18 -7.925 0.952 4.845 1.00 0.00 C ATOM 253 O GLN A 18 -6.753 0.705 5.132 1.00 0.00 O ATOM 254 CB GLN A 18 -9.407 -0.567 3.521 1.00 0.00 C ATOM 255 CG GLN A 18 -10.059 -1.940 3.476 1.00 0.00 C ATOM 256 CD GLN A 18 -10.810 -2.186 2.183 1.00 0.00 C ATOM 257 OE1 GLN A 18 -10.740 -1.388 1.248 1.00 0.00 O ATOM 258 NE2 GLN A 18 -11.536 -3.296 2.122 1.00 0.00 N ATOM 0 H GLN A 18 -11.020 0.377 5.131 1.00 0.00 H new ATOM 0 HA GLN A 18 -8.579 -0.987 5.458 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -10.099 0.168 3.110 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -8.527 -0.571 2.878 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -9.293 -2.706 3.599 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -10.747 -2.039 4.316 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -11.566 -3.930 2.920 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -12.064 -3.515 1.277 1.00 0.00 H new ATOM 267 N LEU A 19 -8.335 2.153 4.451 1.00 0.00 N ATOM 268 CA LEU A 19 -7.412 3.275 4.330 1.00 0.00 C ATOM 269 C LEU A 19 -6.733 3.569 5.664 1.00 0.00 C ATOM 270 O LEU A 19 -5.543 3.879 5.710 1.00 0.00 O ATOM 271 CB LEU A 19 -8.152 4.520 3.837 1.00 0.00 C ATOM 272 CG LEU A 19 -8.492 4.552 2.346 1.00 0.00 C ATOM 273 CD1 LEU A 19 -9.417 5.718 2.034 1.00 0.00 C ATOM 274 CD2 LEU A 19 -7.222 4.638 1.511 1.00 0.00 C ATOM 0 H LEU A 19 -9.301 2.374 4.210 1.00 0.00 H new ATOM 0 HA LEU A 19 -6.645 3.004 3.604 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -9.079 4.615 4.403 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -7.545 5.395 4.070 1.00 0.00 H new ATOM 0 HG LEU A 19 -9.009 3.627 2.091 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -9.648 5.724 0.969 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -10.340 5.613 2.605 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -8.927 6.653 2.305 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -7.483 4.660 0.453 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -6.678 5.546 1.769 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -6.595 3.770 1.712 1.00 0.00 H new ATOM 286 N GLU A 20 -7.498 3.467 6.746 1.00 0.00 N ATOM 287 CA GLU A 20 -6.969 3.720 8.081 1.00 0.00 C ATOM 288 C GLU A 20 -5.852 2.738 8.420 1.00 0.00 C ATOM 289 O GLU A 20 -4.770 3.135 8.851 1.00 0.00 O ATOM 290 CB GLU A 20 -8.085 3.620 9.124 1.00 0.00 C ATOM 291 CG GLU A 20 -7.620 3.904 10.542 1.00 0.00 C ATOM 292 CD GLU A 20 -8.590 3.390 11.588 1.00 0.00 C ATOM 293 OE1 GLU A 20 -8.986 2.208 11.500 1.00 0.00 O ATOM 294 OE2 GLU A 20 -8.955 4.168 12.494 1.00 0.00 O ATOM 0 H GLU A 20 -8.485 3.211 6.724 1.00 0.00 H new ATOM 0 HA GLU A 20 -6.558 4.729 8.095 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -8.878 4.321 8.863 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -8.518 2.620 9.086 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -6.644 3.444 10.699 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -7.490 4.979 10.669 1.00 0.00 H new ATOM 301 N ALA A 21 -6.123 1.452 8.221 1.00 0.00 N ATOM 302 CA ALA A 21 -5.141 0.412 8.503 1.00 0.00 C ATOM 303 C ALA A 21 -3.892 0.590 7.647 1.00 0.00 C ATOM 304 O ALA A 21 -2.771 0.586 8.158 1.00 0.00 O ATOM 305 CB ALA A 21 -5.749 -0.964 8.274 1.00 0.00 C ATOM 0 H ALA A 21 -7.014 1.106 7.866 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.848 0.498 9.549 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.005 -1.731 8.488 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.607 -1.097 8.933 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -6.071 -1.051 7.236 1.00 0.00 H new ATOM 311 N LEU A 22 -4.091 0.743 6.343 1.00 0.00 N ATOM 312 CA LEU A 22 -2.979 0.922 5.415 1.00 0.00 C ATOM 313 C LEU A 22 -2.134 2.130 5.804 1.00 0.00 C ATOM 314 O LEU A 22 -0.923 2.017 5.992 1.00 0.00 O ATOM 315 CB LEU A 22 -3.503 1.090 3.987 1.00 0.00 C ATOM 316 CG LEU A 22 -4.187 -0.133 3.375 1.00 0.00 C ATOM 317 CD1 LEU A 22 -4.891 0.242 2.081 1.00 0.00 C ATOM 318 CD2 LEU A 22 -3.176 -1.244 3.132 1.00 0.00 C ATOM 0 H LEU A 22 -5.012 0.747 5.904 1.00 0.00 H new ATOM 0 HA LEU A 22 -2.351 0.032 5.463 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -4.209 1.920 3.976 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -2.668 1.373 3.346 1.00 0.00 H new ATOM 0 HG LEU A 22 -4.935 -0.498 4.079 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -5.372 -0.641 1.660 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -5.644 1.004 2.284 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -4.162 0.632 1.370 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -3.681 -2.106 2.696 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -2.405 -0.891 2.448 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -2.717 -1.532 4.078 1.00 0.00 H new ATOM 330 N GLU A 23 -2.781 3.285 5.924 1.00 0.00 N ATOM 331 CA GLU A 23 -2.088 4.514 6.293 1.00 0.00 C ATOM 332 C GLU A 23 -1.432 4.379 7.664 1.00 0.00 C ATOM 333 O GLU A 23 -0.310 4.837 7.875 1.00 0.00 O ATOM 334 CB GLU A 23 -3.062 5.694 6.296 1.00 0.00 C ATOM 335 CG GLU A 23 -3.305 6.286 4.918 1.00 0.00 C ATOM 336 CD GLU A 23 -4.635 7.008 4.819 1.00 0.00 C ATOM 337 OE1 GLU A 23 -5.671 6.393 5.147 1.00 0.00 O ATOM 338 OE2 GLU A 23 -4.639 8.190 4.414 1.00 0.00 O ATOM 0 H GLU A 23 -3.783 3.395 5.771 1.00 0.00 H new ATOM 0 HA GLU A 23 -1.309 4.697 5.553 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.014 5.367 6.715 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -2.675 6.472 6.953 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -2.500 6.981 4.678 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -3.272 5.490 4.174 1.00 0.00 H new ATOM 345 N ASN A 24 -2.141 3.745 8.593 1.00 0.00 N ATOM 346 CA ASN A 24 -1.629 3.550 9.944 1.00 0.00 C ATOM 347 C ASN A 24 -0.334 2.743 9.924 1.00 0.00 C ATOM 348 O ASN A 24 0.580 2.996 10.710 1.00 0.00 O ATOM 349 CB ASN A 24 -2.672 2.840 10.810 1.00 0.00 C ATOM 350 CG ASN A 24 -3.614 3.812 11.493 1.00 0.00 C ATOM 351 OD1 ASN A 24 -3.314 4.999 11.621 1.00 0.00 O ATOM 352 ND2 ASN A 24 -4.761 3.310 11.938 1.00 0.00 N ATOM 0 H ASN A 24 -3.071 3.358 8.434 1.00 0.00 H new ATOM 0 HA ASN A 24 -1.419 4.531 10.371 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -3.249 2.154 10.190 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -2.165 2.238 11.565 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -5.434 3.915 12.408 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -4.968 2.319 11.810 1.00 0.00 H new ATOM 359 N LEU A 25 -0.263 1.772 9.021 1.00 0.00 N ATOM 360 CA LEU A 25 0.920 0.928 8.897 1.00 0.00 C ATOM 361 C LEU A 25 2.024 1.647 8.128 1.00 0.00 C ATOM 362 O LEU A 25 3.160 1.738 8.593 1.00 0.00 O ATOM 363 CB LEU A 25 0.564 -0.383 8.193 1.00 0.00 C ATOM 364 CG LEU A 25 1.698 -1.399 8.051 1.00 0.00 C ATOM 365 CD1 LEU A 25 2.191 -1.843 9.420 1.00 0.00 C ATOM 366 CD2 LEU A 25 1.242 -2.596 7.231 1.00 0.00 C ATOM 0 H LEU A 25 -1.011 1.549 8.364 1.00 0.00 H new ATOM 0 HA LEU A 25 1.285 0.708 9.900 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -0.253 -0.855 8.739 1.00 0.00 H new ATOM 0 HB3 LEU A 25 0.188 -0.147 7.198 1.00 0.00 H new ATOM 0 HG LEU A 25 2.526 -0.921 7.528 1.00 0.00 H new ATOM 0 HD11 LEU A 25 2.998 -2.566 9.299 1.00 0.00 H new ATOM 0 HD12 LEU A 25 2.558 -0.978 9.973 1.00 0.00 H new ATOM 0 HD13 LEU A 25 1.371 -2.304 9.970 1.00 0.00 H new ATOM 0 HD21 LEU A 25 2.062 -3.309 7.140 1.00 0.00 H new ATOM 0 HD22 LEU A 25 0.397 -3.076 7.726 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.939 -2.263 6.238 1.00 0.00 H new ATOM 378 N PHE A 26 1.681 2.158 6.950 1.00 0.00 N ATOM 379 CA PHE A 26 2.643 2.871 6.118 1.00 0.00 C ATOM 380 C PHE A 26 3.207 4.083 6.854 1.00 0.00 C ATOM 381 O PHE A 26 4.350 4.481 6.630 1.00 0.00 O ATOM 382 CB PHE A 26 1.986 3.315 4.809 1.00 0.00 C ATOM 383 CG PHE A 26 2.921 4.043 3.886 1.00 0.00 C ATOM 384 CD1 PHE A 26 4.039 3.408 3.369 1.00 0.00 C ATOM 385 CD2 PHE A 26 2.682 5.361 3.533 1.00 0.00 C ATOM 386 CE1 PHE A 26 4.902 4.075 2.520 1.00 0.00 C ATOM 387 CE2 PHE A 26 3.540 6.034 2.684 1.00 0.00 C ATOM 388 CZ PHE A 26 4.651 5.389 2.176 1.00 0.00 C ATOM 0 H PHE A 26 0.745 2.092 6.550 1.00 0.00 H new ATOM 0 HA PHE A 26 3.465 2.191 5.892 1.00 0.00 H new ATOM 0 HB2 PHE A 26 1.590 2.439 4.295 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.138 3.961 5.038 1.00 0.00 H new ATOM 0 HD1 PHE A 26 4.238 2.380 3.633 1.00 0.00 H new ATOM 0 HD2 PHE A 26 1.814 5.869 3.926 1.00 0.00 H new ATOM 0 HE1 PHE A 26 5.771 3.569 2.126 1.00 0.00 H new ATOM 0 HE2 PHE A 26 3.342 7.062 2.418 1.00 0.00 H new ATOM 0 HZ PHE A 26 5.322 5.911 1.511 1.00 0.00 H new ATOM 398 N GLN A 27 2.397 4.664 7.732 1.00 0.00 N ATOM 399 CA GLN A 27 2.814 5.831 8.500 1.00 0.00 C ATOM 400 C GLN A 27 3.879 5.456 9.525 1.00 0.00 C ATOM 401 O GLN A 27 4.915 6.112 9.626 1.00 0.00 O ATOM 402 CB GLN A 27 1.611 6.462 9.203 1.00 0.00 C ATOM 403 CG GLN A 27 0.781 7.361 8.301 1.00 0.00 C ATOM 404 CD GLN A 27 1.513 8.629 7.907 1.00 0.00 C ATOM 405 OE1 GLN A 27 1.719 9.521 8.730 1.00 0.00 O ATOM 406 NE2 GLN A 27 1.910 8.715 6.643 1.00 0.00 N ATOM 0 H GLN A 27 1.448 4.346 7.929 1.00 0.00 H new ATOM 0 HA GLN A 27 3.242 6.556 7.808 1.00 0.00 H new ATOM 0 HB2 GLN A 27 0.975 5.670 9.597 1.00 0.00 H new ATOM 0 HB3 GLN A 27 1.963 7.042 10.056 1.00 0.00 H new ATOM 0 HG2 GLN A 27 0.505 6.811 7.401 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -0.146 7.625 8.811 1.00 0.00 H new ATOM 0 HE21 GLN A 27 1.718 7.951 5.995 1.00 0.00 H new ATOM 0 HE22 GLN A 27 2.407 9.545 6.320 1.00 0.00 H new ATOM 415 N GLU A 28 3.615 4.396 10.284 1.00 0.00 N ATOM 416 CA GLU A 28 4.551 3.935 11.302 1.00 0.00 C ATOM 417 C GLU A 28 5.805 3.348 10.663 1.00 0.00 C ATOM 418 O GLU A 28 6.916 3.532 11.162 1.00 0.00 O ATOM 419 CB GLU A 28 3.887 2.890 12.201 1.00 0.00 C ATOM 420 CG GLU A 28 3.388 1.668 11.449 1.00 0.00 C ATOM 421 CD GLU A 28 3.050 0.513 12.371 1.00 0.00 C ATOM 422 OE1 GLU A 28 3.985 -0.190 12.809 1.00 0.00 O ATOM 423 OE2 GLU A 28 1.851 0.312 12.654 1.00 0.00 O ATOM 0 H GLU A 28 2.762 3.842 10.213 1.00 0.00 H new ATOM 0 HA GLU A 28 4.841 4.794 11.907 1.00 0.00 H new ATOM 0 HB2 GLU A 28 4.600 2.572 12.962 1.00 0.00 H new ATOM 0 HB3 GLU A 28 3.049 3.352 12.723 1.00 0.00 H new ATOM 0 HG2 GLU A 28 2.504 1.938 10.871 1.00 0.00 H new ATOM 0 HG3 GLU A 28 4.149 1.349 10.737 1.00 0.00 H new ATOM 430 N THR A 29 5.620 2.638 9.554 1.00 0.00 N ATOM 431 CA THR A 29 6.735 2.021 8.846 1.00 0.00 C ATOM 432 C THR A 29 6.654 2.295 7.348 1.00 0.00 C ATOM 433 O THR A 29 5.566 2.384 6.781 1.00 0.00 O ATOM 434 CB THR A 29 6.774 0.499 9.077 1.00 0.00 C ATOM 435 OG1 THR A 29 7.917 -0.066 8.425 1.00 0.00 O ATOM 436 CG2 THR A 29 5.507 -0.161 8.552 1.00 0.00 C ATOM 0 H THR A 29 4.708 2.476 9.127 1.00 0.00 H new ATOM 0 HA THR A 29 7.647 2.465 9.245 1.00 0.00 H new ATOM 0 HB THR A 29 6.841 0.318 10.150 1.00 0.00 H new ATOM 0 HG1 THR A 29 7.936 -1.034 8.578 1.00 0.00 H new ATOM 0 HG21 THR A 29 5.558 -1.236 8.726 1.00 0.00 H new ATOM 0 HG22 THR A 29 4.641 0.250 9.070 1.00 0.00 H new ATOM 0 HG23 THR A 29 5.414 0.029 7.483 1.00 0.00 H new ATOM 444 N LYS A 30 7.813 2.427 6.712 1.00 0.00 N ATOM 445 CA LYS A 30 7.875 2.689 5.279 1.00 0.00 C ATOM 446 C LYS A 30 7.739 1.395 4.484 1.00 0.00 C ATOM 447 O LYS A 30 7.125 1.372 3.417 1.00 0.00 O ATOM 448 CB LYS A 30 9.191 3.384 4.923 1.00 0.00 C ATOM 449 CG LYS A 30 9.364 4.737 5.590 1.00 0.00 C ATOM 450 CD LYS A 30 8.911 5.868 4.681 1.00 0.00 C ATOM 451 CE LYS A 30 7.438 6.191 4.886 1.00 0.00 C ATOM 452 NZ LYS A 30 7.171 6.716 6.254 1.00 0.00 N ATOM 0 H LYS A 30 8.723 2.357 7.167 1.00 0.00 H new ATOM 0 HA LYS A 30 7.044 3.344 5.018 1.00 0.00 H new ATOM 0 HB2 LYS A 30 10.022 2.739 5.209 1.00 0.00 H new ATOM 0 HB3 LYS A 30 9.244 3.512 3.842 1.00 0.00 H new ATOM 0 HG2 LYS A 30 8.792 4.763 6.517 1.00 0.00 H new ATOM 0 HG3 LYS A 30 10.411 4.881 5.858 1.00 0.00 H new ATOM 0 HD2 LYS A 30 9.510 6.757 4.878 1.00 0.00 H new ATOM 0 HD3 LYS A 30 9.083 5.591 3.641 1.00 0.00 H new ATOM 0 HE2 LYS A 30 7.121 6.926 4.146 1.00 0.00 H new ATOM 0 HE3 LYS A 30 6.843 5.293 4.719 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 6.312 7.302 6.239 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 7.037 5.921 6.911 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 7.978 7.292 6.568 1.00 0.00 H new ATOM 466 N TYR A 31 8.316 0.319 5.009 1.00 0.00 N ATOM 467 CA TYR A 31 8.260 -0.979 4.347 1.00 0.00 C ATOM 468 C TYR A 31 7.927 -2.085 5.344 1.00 0.00 C ATOM 469 O TYR A 31 8.776 -2.543 6.109 1.00 0.00 O ATOM 470 CB TYR A 31 9.591 -1.281 3.659 1.00 0.00 C ATOM 471 CG TYR A 31 10.096 -0.150 2.792 1.00 0.00 C ATOM 472 CD1 TYR A 31 10.882 0.864 3.325 1.00 0.00 C ATOM 473 CD2 TYR A 31 9.786 -0.095 1.438 1.00 0.00 C ATOM 474 CE1 TYR A 31 11.344 1.900 2.537 1.00 0.00 C ATOM 475 CE2 TYR A 31 10.245 0.937 0.642 1.00 0.00 C ATOM 476 CZ TYR A 31 11.023 1.932 1.196 1.00 0.00 C ATOM 477 OH TYR A 31 11.483 2.961 0.407 1.00 0.00 O ATOM 0 H TYR A 31 8.828 0.320 5.891 1.00 0.00 H new ATOM 0 HA TYR A 31 7.471 -0.942 3.596 1.00 0.00 H new ATOM 0 HB2 TYR A 31 10.340 -1.507 4.418 1.00 0.00 H new ATOM 0 HB3 TYR A 31 9.479 -2.175 3.046 1.00 0.00 H new ATOM 0 HD1 TYR A 31 11.136 0.842 4.374 1.00 0.00 H new ATOM 0 HD2 TYR A 31 9.176 -0.872 1.001 1.00 0.00 H new ATOM 0 HE1 TYR A 31 11.953 2.681 2.968 1.00 0.00 H new ATOM 0 HE2 TYR A 31 9.996 0.964 -0.409 1.00 0.00 H new ATOM 0 HH TYR A 31 11.169 2.834 -0.512 1.00 0.00 H new ATOM 487 N PRO A 32 6.660 -2.525 5.336 1.00 0.00 N ATOM 488 CA PRO A 32 6.184 -3.584 6.231 1.00 0.00 C ATOM 489 C PRO A 32 6.765 -4.948 5.876 1.00 0.00 C ATOM 490 O PRO A 32 7.352 -5.125 4.808 1.00 0.00 O ATOM 491 CB PRO A 32 4.669 -3.575 6.017 1.00 0.00 C ATOM 492 CG PRO A 32 4.483 -3.018 4.648 1.00 0.00 C ATOM 493 CD PRO A 32 5.595 -2.025 4.451 1.00 0.00 C ATOM 0 HA PRO A 32 6.483 -3.409 7.265 1.00 0.00 H new ATOM 0 HB2 PRO A 32 4.252 -4.579 6.096 1.00 0.00 H new ATOM 0 HB3 PRO A 32 4.167 -2.962 6.765 1.00 0.00 H new ATOM 0 HG2 PRO A 32 4.526 -3.806 3.897 1.00 0.00 H new ATOM 0 HG3 PRO A 32 3.509 -2.538 4.551 1.00 0.00 H new ATOM 0 HD2 PRO A 32 5.921 -1.988 3.412 1.00 0.00 H new ATOM 0 HD3 PRO A 32 5.286 -1.016 4.725 1.00 0.00 H new ATOM 501 N ASP A 33 6.596 -5.910 6.776 1.00 0.00 N ATOM 502 CA ASP A 33 7.102 -7.260 6.557 1.00 0.00 C ATOM 503 C ASP A 33 5.974 -8.205 6.153 1.00 0.00 C ATOM 504 O ASP A 33 4.798 -7.907 6.360 1.00 0.00 O ATOM 505 CB ASP A 33 7.793 -7.780 7.819 1.00 0.00 C ATOM 506 CG ASP A 33 7.079 -7.356 9.086 1.00 0.00 C ATOM 507 OD1 ASP A 33 6.139 -8.064 9.503 1.00 0.00 O ATOM 508 OD2 ASP A 33 7.460 -6.314 9.662 1.00 0.00 O ATOM 0 H ASP A 33 6.112 -5.780 7.665 1.00 0.00 H new ATOM 0 HA ASP A 33 7.828 -7.222 5.745 1.00 0.00 H new ATOM 0 HB2 ASP A 33 7.843 -8.868 7.780 1.00 0.00 H new ATOM 0 HB3 ASP A 33 8.820 -7.415 7.844 1.00 0.00 H new ATOM 513 N VAL A 34 6.341 -9.344 5.576 1.00 0.00 N ATOM 514 CA VAL A 34 5.361 -10.332 5.143 1.00 0.00 C ATOM 515 C VAL A 34 4.445 -10.738 6.293 1.00 0.00 C ATOM 516 O VAL A 34 3.243 -10.926 6.107 1.00 0.00 O ATOM 517 CB VAL A 34 6.044 -11.591 4.578 1.00 0.00 C ATOM 518 CG1 VAL A 34 6.950 -12.223 5.624 1.00 0.00 C ATOM 519 CG2 VAL A 34 5.004 -12.589 4.090 1.00 0.00 C ATOM 0 H VAL A 34 7.311 -9.606 5.397 1.00 0.00 H new ATOM 0 HA VAL A 34 4.768 -9.865 4.356 1.00 0.00 H new ATOM 0 HB VAL A 34 6.660 -11.297 3.728 1.00 0.00 H new ATOM 0 HG11 VAL A 34 7.424 -13.111 5.206 1.00 0.00 H new ATOM 0 HG12 VAL A 34 7.717 -11.508 5.921 1.00 0.00 H new ATOM 0 HG13 VAL A 34 6.359 -12.503 6.496 1.00 0.00 H new ATOM 0 HG21 VAL A 34 5.505 -13.472 3.694 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.360 -12.879 4.920 1.00 0.00 H new ATOM 0 HG23 VAL A 34 4.401 -12.132 3.306 1.00 0.00 H new ATOM 529 N GLY A 35 5.022 -10.870 7.483 1.00 0.00 N ATOM 530 CA GLY A 35 4.243 -11.252 8.647 1.00 0.00 C ATOM 531 C GLY A 35 3.174 -10.233 8.989 1.00 0.00 C ATOM 532 O GLY A 35 2.056 -10.594 9.357 1.00 0.00 O ATOM 0 H GLY A 35 6.015 -10.719 7.662 1.00 0.00 H new ATOM 0 HA2 GLY A 35 3.774 -12.219 8.465 1.00 0.00 H new ATOM 0 HA3 GLY A 35 4.909 -11.376 9.501 1.00 0.00 H new ATOM 536 N THR A 36 3.518 -8.954 8.870 1.00 0.00 N ATOM 537 CA THR A 36 2.581 -7.880 9.172 1.00 0.00 C ATOM 538 C THR A 36 1.555 -7.715 8.057 1.00 0.00 C ATOM 539 O THR A 36 0.353 -7.634 8.313 1.00 0.00 O ATOM 540 CB THR A 36 3.312 -6.540 9.384 1.00 0.00 C ATOM 541 OG1 THR A 36 4.233 -6.652 10.474 1.00 0.00 O ATOM 542 CG2 THR A 36 2.320 -5.421 9.663 1.00 0.00 C ATOM 0 H THR A 36 4.439 -8.637 8.567 1.00 0.00 H new ATOM 0 HA THR A 36 2.070 -8.157 10.094 1.00 0.00 H new ATOM 0 HB THR A 36 3.858 -6.300 8.472 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.795 -7.445 10.347 1.00 0.00 H new ATOM 0 HG21 THR A 36 2.859 -4.485 9.809 1.00 0.00 H new ATOM 0 HG22 THR A 36 1.639 -5.319 8.818 1.00 0.00 H new ATOM 0 HG23 THR A 36 1.750 -5.656 10.562 1.00 0.00 H new ATOM 550 N ARG A 37 2.036 -7.668 6.819 1.00 0.00 N ATOM 551 CA ARG A 37 1.159 -7.512 5.664 1.00 0.00 C ATOM 552 C ARG A 37 0.091 -8.602 5.642 1.00 0.00 C ATOM 553 O ARG A 37 -1.071 -8.338 5.334 1.00 0.00 O ATOM 554 CB ARG A 37 1.973 -7.556 4.370 1.00 0.00 C ATOM 555 CG ARG A 37 2.921 -6.379 4.207 1.00 0.00 C ATOM 556 CD ARG A 37 3.330 -6.189 2.754 1.00 0.00 C ATOM 557 NE ARG A 37 4.288 -7.202 2.319 1.00 0.00 N ATOM 558 CZ ARG A 37 3.937 -8.349 1.749 1.00 0.00 C ATOM 559 NH1 ARG A 37 2.657 -8.628 1.546 1.00 0.00 N ATOM 560 NH2 ARG A 37 4.867 -9.220 1.380 1.00 0.00 N ATOM 0 H ARG A 37 3.028 -7.736 6.590 1.00 0.00 H new ATOM 0 HA ARG A 37 0.665 -6.544 5.742 1.00 0.00 H new ATOM 0 HB2 ARG A 37 2.548 -8.481 4.344 1.00 0.00 H new ATOM 0 HB3 ARG A 37 1.289 -7.581 3.521 1.00 0.00 H new ATOM 0 HG2 ARG A 37 2.441 -5.471 4.573 1.00 0.00 H new ATOM 0 HG3 ARG A 37 3.809 -6.539 4.818 1.00 0.00 H new ATOM 0 HD2 ARG A 37 2.445 -6.231 2.120 1.00 0.00 H new ATOM 0 HD3 ARG A 37 3.767 -5.198 2.627 1.00 0.00 H new ATOM 0 HE ARG A 37 5.281 -7.018 2.461 1.00 0.00 H new ATOM 0 HH11 ARG A 37 1.939 -7.961 1.828 1.00 0.00 H new ATOM 0 HH12 ARG A 37 2.390 -9.510 1.108 1.00 0.00 H new ATOM 0 HH21 ARG A 37 5.853 -9.009 1.534 1.00 0.00 H new ATOM 0 HH22 ARG A 37 4.596 -10.101 0.942 1.00 0.00 H new ATOM 574 N GLU A 38 0.493 -9.825 5.971 1.00 0.00 N ATOM 575 CA GLU A 38 -0.430 -10.954 5.988 1.00 0.00 C ATOM 576 C GLU A 38 -1.588 -10.695 6.947 1.00 0.00 C ATOM 577 O GLU A 38 -2.754 -10.837 6.580 1.00 0.00 O ATOM 578 CB GLU A 38 0.303 -12.235 6.389 1.00 0.00 C ATOM 579 CG GLU A 38 0.922 -12.976 5.216 1.00 0.00 C ATOM 580 CD GLU A 38 1.441 -14.348 5.600 1.00 0.00 C ATOM 581 OE1 GLU A 38 2.048 -14.470 6.685 1.00 0.00 O ATOM 582 OE2 GLU A 38 1.240 -15.299 4.817 1.00 0.00 O ATOM 0 H GLU A 38 1.451 -10.060 6.229 1.00 0.00 H new ATOM 0 HA GLU A 38 -0.834 -11.076 4.983 1.00 0.00 H new ATOM 0 HB2 GLU A 38 1.087 -11.986 7.105 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -0.395 -12.898 6.899 1.00 0.00 H new ATOM 0 HG2 GLU A 38 0.179 -13.081 4.425 1.00 0.00 H new ATOM 0 HG3 GLU A 38 1.741 -12.383 4.808 1.00 0.00 H new ATOM 589 N GLN A 39 -1.257 -10.316 8.177 1.00 0.00 N ATOM 590 CA GLN A 39 -2.269 -10.039 9.189 1.00 0.00 C ATOM 591 C GLN A 39 -3.129 -8.846 8.787 1.00 0.00 C ATOM 592 O GLN A 39 -4.357 -8.932 8.763 1.00 0.00 O ATOM 593 CB GLN A 39 -1.608 -9.774 10.543 1.00 0.00 C ATOM 594 CG GLN A 39 -1.427 -11.024 11.388 1.00 0.00 C ATOM 595 CD GLN A 39 -1.299 -10.716 12.867 1.00 0.00 C ATOM 596 OE1 GLN A 39 -1.170 -9.557 13.262 1.00 0.00 O ATOM 597 NE2 GLN A 39 -1.334 -11.755 13.693 1.00 0.00 N ATOM 0 H GLN A 39 -0.296 -10.194 8.497 1.00 0.00 H new ATOM 0 HA GLN A 39 -2.912 -10.915 9.272 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -0.634 -9.313 10.378 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -2.211 -9.055 11.098 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -2.276 -11.690 11.232 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -0.538 -11.558 11.054 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -1.442 -12.699 13.321 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -1.252 -11.610 14.699 1.00 0.00 H new ATOM 606 N LEU A 40 -2.476 -7.732 8.473 1.00 0.00 N ATOM 607 CA LEU A 40 -3.182 -6.520 8.071 1.00 0.00 C ATOM 608 C LEU A 40 -4.233 -6.827 7.010 1.00 0.00 C ATOM 609 O LEU A 40 -5.387 -6.417 7.129 1.00 0.00 O ATOM 610 CB LEU A 40 -2.191 -5.483 7.538 1.00 0.00 C ATOM 611 CG LEU A 40 -2.751 -4.080 7.301 1.00 0.00 C ATOM 612 CD1 LEU A 40 -2.619 -3.234 8.558 1.00 0.00 C ATOM 613 CD2 LEU A 40 -2.042 -3.414 6.131 1.00 0.00 C ATOM 0 H LEU A 40 -1.460 -7.643 8.489 1.00 0.00 H new ATOM 0 HA LEU A 40 -3.687 -6.116 8.948 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -1.362 -5.407 8.241 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -1.780 -5.852 6.598 1.00 0.00 H new ATOM 0 HG LEU A 40 -3.810 -4.168 7.056 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -3.023 -2.239 8.371 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -3.172 -3.703 9.372 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -1.567 -3.153 8.833 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -2.453 -2.416 5.977 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -0.976 -3.338 6.347 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -2.188 -4.010 5.230 1.00 0.00 H new ATOM 625 N ALA A 41 -3.827 -7.554 5.975 1.00 0.00 N ATOM 626 CA ALA A 41 -4.735 -7.921 4.895 1.00 0.00 C ATOM 627 C ALA A 41 -6.042 -8.482 5.444 1.00 0.00 C ATOM 628 O ALA A 41 -7.101 -7.870 5.301 1.00 0.00 O ATOM 629 CB ALA A 41 -4.073 -8.929 3.968 1.00 0.00 C ATOM 0 H ALA A 41 -2.875 -7.901 5.861 1.00 0.00 H new ATOM 0 HA ALA A 41 -4.967 -7.020 4.327 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -4.763 -9.194 3.166 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -3.170 -8.492 3.541 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -3.811 -9.824 4.532 1.00 0.00 H new ATOM 635 N ARG A 42 -5.962 -9.651 6.072 1.00 0.00 N ATOM 636 CA ARG A 42 -7.139 -10.296 6.640 1.00 0.00 C ATOM 637 C ARG A 42 -7.889 -9.340 7.564 1.00 0.00 C ATOM 638 O ARG A 42 -9.116 -9.387 7.660 1.00 0.00 O ATOM 639 CB ARG A 42 -6.735 -11.555 7.410 1.00 0.00 C ATOM 640 CG ARG A 42 -6.514 -12.767 6.521 1.00 0.00 C ATOM 641 CD ARG A 42 -6.610 -14.063 7.311 1.00 0.00 C ATOM 642 NE ARG A 42 -7.951 -14.278 7.848 1.00 0.00 N ATOM 643 CZ ARG A 42 -8.309 -15.368 8.518 1.00 0.00 C ATOM 644 NH1 ARG A 42 -7.429 -16.336 8.733 1.00 0.00 N ATOM 645 NH2 ARG A 42 -9.548 -15.490 8.975 1.00 0.00 N ATOM 0 H ARG A 42 -5.094 -10.171 6.200 1.00 0.00 H new ATOM 0 HA ARG A 42 -7.801 -10.576 5.820 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -5.821 -11.352 7.967 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -7.509 -11.788 8.141 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -7.254 -12.772 5.721 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -5.534 -12.699 6.049 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -6.338 -14.900 6.668 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -5.891 -14.043 8.130 1.00 0.00 H new ATOM 0 HE ARG A 42 -8.651 -13.551 7.701 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -6.475 -16.245 8.384 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -7.706 -17.172 9.248 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -10.227 -14.747 8.812 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -9.822 -16.327 9.489 1.00 0.00 H new ATOM 659 N LYS A 43 -7.144 -8.474 8.242 1.00 0.00 N ATOM 660 CA LYS A 43 -7.737 -7.507 9.158 1.00 0.00 C ATOM 661 C LYS A 43 -8.567 -6.477 8.399 1.00 0.00 C ATOM 662 O LYS A 43 -9.647 -6.086 8.842 1.00 0.00 O ATOM 663 CB LYS A 43 -6.644 -6.802 9.966 1.00 0.00 C ATOM 664 CG LYS A 43 -7.141 -5.586 10.728 1.00 0.00 C ATOM 665 CD LYS A 43 -8.127 -5.973 11.816 1.00 0.00 C ATOM 666 CE LYS A 43 -8.200 -4.915 12.906 1.00 0.00 C ATOM 667 NZ LYS A 43 -9.311 -5.178 13.862 1.00 0.00 N ATOM 0 H LYS A 43 -6.128 -8.422 8.174 1.00 0.00 H new ATOM 0 HA LYS A 43 -8.394 -8.046 9.840 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -6.211 -7.511 10.672 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -5.845 -6.496 9.291 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -6.294 -5.063 11.173 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -7.616 -4.891 10.036 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -9.115 -6.115 11.379 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -7.832 -6.927 12.253 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -7.254 -4.886 13.447 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -8.337 -3.934 12.451 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -9.327 -4.435 14.589 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -10.216 -5.181 13.350 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -9.167 -6.103 14.316 1.00 0.00 H new ATOM 681 N VAL A 44 -8.056 -6.042 7.251 1.00 0.00 N ATOM 682 CA VAL A 44 -8.752 -5.059 6.429 1.00 0.00 C ATOM 683 C VAL A 44 -9.561 -5.737 5.329 1.00 0.00 C ATOM 684 O VAL A 44 -10.060 -5.079 4.415 1.00 0.00 O ATOM 685 CB VAL A 44 -7.766 -4.065 5.787 1.00 0.00 C ATOM 686 CG1 VAL A 44 -6.997 -3.308 6.859 1.00 0.00 C ATOM 687 CG2 VAL A 44 -6.813 -4.791 4.849 1.00 0.00 C ATOM 0 H VAL A 44 -7.163 -6.355 6.870 1.00 0.00 H new ATOM 0 HA VAL A 44 -9.427 -4.515 7.090 1.00 0.00 H new ATOM 0 HB VAL A 44 -8.335 -3.342 5.203 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -6.305 -2.611 6.387 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -7.696 -2.756 7.487 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -6.438 -4.014 7.473 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -6.123 -4.074 4.404 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -6.249 -5.537 5.409 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -7.383 -5.283 4.061 1.00 0.00 H new ATOM 697 N HIS A 45 -9.689 -7.057 5.423 1.00 0.00 N ATOM 698 CA HIS A 45 -10.440 -7.825 4.436 1.00 0.00 C ATOM 699 C HIS A 45 -9.859 -7.628 3.039 1.00 0.00 C ATOM 700 O HIS A 45 -10.592 -7.382 2.080 1.00 0.00 O ATOM 701 CB HIS A 45 -11.912 -7.414 4.452 1.00 0.00 C ATOM 702 CG HIS A 45 -12.667 -7.936 5.636 1.00 0.00 C ATOM 703 ND1 HIS A 45 -14.016 -8.218 5.604 1.00 0.00 N ATOM 704 CD2 HIS A 45 -12.253 -8.228 6.891 1.00 0.00 C ATOM 705 CE1 HIS A 45 -14.400 -8.659 6.789 1.00 0.00 C ATOM 706 NE2 HIS A 45 -13.348 -8.675 7.588 1.00 0.00 N ATOM 0 H HIS A 45 -9.282 -7.617 6.172 1.00 0.00 H new ATOM 0 HA HIS A 45 -10.363 -8.881 4.697 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -11.977 -6.326 4.441 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -12.390 -7.771 3.540 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -11.248 -8.128 7.273 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -15.403 -8.956 7.058 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -13.349 -8.971 8.564 1.00 0.00 H new ATOM 715 N LEU A 46 -8.540 -7.737 2.931 1.00 0.00 N ATOM 716 CA LEU A 46 -7.861 -7.571 1.651 1.00 0.00 C ATOM 717 C LEU A 46 -6.835 -8.679 1.430 1.00 0.00 C ATOM 718 O LEU A 46 -6.605 -9.509 2.310 1.00 0.00 O ATOM 719 CB LEU A 46 -7.174 -6.205 1.589 1.00 0.00 C ATOM 720 CG LEU A 46 -8.095 -4.987 1.661 1.00 0.00 C ATOM 721 CD1 LEU A 46 -7.284 -3.714 1.848 1.00 0.00 C ATOM 722 CD2 LEU A 46 -8.955 -4.894 0.409 1.00 0.00 C ATOM 0 H LEU A 46 -7.919 -7.940 3.714 1.00 0.00 H new ATOM 0 HA LEU A 46 -8.609 -7.631 0.861 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -6.458 -6.143 2.409 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -6.603 -6.149 0.662 1.00 0.00 H new ATOM 0 HG LEU A 46 -8.753 -5.104 2.522 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -7.957 -2.858 1.897 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -6.712 -3.780 2.774 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -6.601 -3.591 1.008 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -9.604 -4.021 0.478 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -8.313 -4.801 -0.467 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -9.564 -5.793 0.318 1.00 0.00 H new ATOM 734 N ARG A 47 -6.222 -8.684 0.251 1.00 0.00 N ATOM 735 CA ARG A 47 -5.220 -9.688 -0.084 1.00 0.00 C ATOM 736 C ARG A 47 -3.811 -9.128 0.082 1.00 0.00 C ATOM 737 O ARG A 47 -3.542 -7.983 -0.281 1.00 0.00 O ATOM 738 CB ARG A 47 -5.420 -10.179 -1.520 1.00 0.00 C ATOM 739 CG ARG A 47 -6.778 -10.817 -1.762 1.00 0.00 C ATOM 740 CD ARG A 47 -6.738 -11.784 -2.935 1.00 0.00 C ATOM 741 NE ARG A 47 -8.075 -12.093 -3.435 1.00 0.00 N ATOM 742 CZ ARG A 47 -8.310 -12.953 -4.420 1.00 0.00 C ATOM 743 NH1 ARG A 47 -7.303 -13.585 -5.007 1.00 0.00 N ATOM 744 NH2 ARG A 47 -9.554 -13.181 -4.820 1.00 0.00 N ATOM 0 H ARG A 47 -6.402 -8.004 -0.488 1.00 0.00 H new ATOM 0 HA ARG A 47 -5.341 -10.528 0.601 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -5.296 -9.339 -2.203 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -4.640 -10.902 -1.760 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -7.098 -11.346 -0.864 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -7.517 -10.040 -1.955 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -6.141 -11.354 -3.739 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -6.244 -12.706 -2.628 1.00 0.00 H new ATOM 0 HE ARG A 47 -8.871 -11.623 -3.005 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -6.345 -13.411 -4.703 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -7.486 -14.245 -5.763 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -10.331 -12.696 -4.371 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -9.734 -13.841 -5.576 1.00 0.00 H new ATOM 758 N GLU A 48 -2.917 -9.943 0.633 1.00 0.00 N ATOM 759 CA GLU A 48 -1.536 -9.527 0.848 1.00 0.00 C ATOM 760 C GLU A 48 -1.020 -8.717 -0.339 1.00 0.00 C ATOM 761 O GLU A 48 -0.503 -7.613 -0.171 1.00 0.00 O ATOM 762 CB GLU A 48 -0.641 -10.748 1.073 1.00 0.00 C ATOM 763 CG GLU A 48 -1.007 -11.550 2.311 1.00 0.00 C ATOM 764 CD GLU A 48 -2.071 -12.594 2.035 1.00 0.00 C ATOM 765 OE1 GLU A 48 -1.922 -13.350 1.053 1.00 0.00 O ATOM 766 OE2 GLU A 48 -3.055 -12.655 2.803 1.00 0.00 O ATOM 0 H GLU A 48 -3.124 -10.894 0.938 1.00 0.00 H new ATOM 0 HA GLU A 48 -1.508 -8.896 1.736 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -0.700 -11.397 0.199 1.00 0.00 H new ATOM 0 HB3 GLU A 48 0.395 -10.419 1.157 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -0.114 -12.040 2.699 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -1.361 -10.872 3.087 1.00 0.00 H new ATOM 773 N GLU A 49 -1.166 -9.275 -1.536 1.00 0.00 N ATOM 774 CA GLU A 49 -0.714 -8.605 -2.750 1.00 0.00 C ATOM 775 C GLU A 49 -1.269 -7.186 -2.828 1.00 0.00 C ATOM 776 O GLU A 49 -0.560 -6.248 -3.193 1.00 0.00 O ATOM 777 CB GLU A 49 -1.141 -9.400 -3.986 1.00 0.00 C ATOM 778 CG GLU A 49 -2.636 -9.659 -4.057 1.00 0.00 C ATOM 779 CD GLU A 49 -3.073 -10.192 -5.408 1.00 0.00 C ATOM 780 OE1 GLU A 49 -2.809 -11.380 -5.690 1.00 0.00 O ATOM 781 OE2 GLU A 49 -3.678 -9.422 -6.183 1.00 0.00 O ATOM 0 H GLU A 49 -1.593 -10.188 -1.692 1.00 0.00 H new ATOM 0 HA GLU A 49 0.374 -8.549 -2.720 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -0.832 -8.859 -4.880 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -0.615 -10.355 -3.993 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -2.914 -10.373 -3.282 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -3.172 -8.734 -3.845 1.00 0.00 H new ATOM 788 N LYS A 50 -2.543 -7.036 -2.482 1.00 0.00 N ATOM 789 CA LYS A 50 -3.196 -5.732 -2.511 1.00 0.00 C ATOM 790 C LYS A 50 -2.530 -4.769 -1.534 1.00 0.00 C ATOM 791 O LYS A 50 -2.237 -3.624 -1.878 1.00 0.00 O ATOM 792 CB LYS A 50 -4.681 -5.875 -2.171 1.00 0.00 C ATOM 793 CG LYS A 50 -5.463 -6.685 -3.190 1.00 0.00 C ATOM 794 CD LYS A 50 -5.993 -5.808 -4.312 1.00 0.00 C ATOM 795 CE LYS A 50 -6.605 -6.639 -5.429 1.00 0.00 C ATOM 796 NZ LYS A 50 -7.887 -7.272 -5.011 1.00 0.00 N ATOM 0 H LYS A 50 -3.144 -7.802 -2.178 1.00 0.00 H new ATOM 0 HA LYS A 50 -3.098 -5.326 -3.518 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -4.777 -6.347 -1.193 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -5.124 -4.882 -2.091 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -4.823 -7.463 -3.606 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -6.295 -7.187 -2.696 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -6.742 -5.122 -3.916 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -5.183 -5.199 -4.713 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -6.779 -6.006 -6.299 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -5.900 -7.413 -5.734 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -8.272 -7.830 -5.800 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -7.717 -7.896 -4.197 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -8.568 -6.533 -4.744 1.00 0.00 H new ATOM 810 N VAL A 51 -2.292 -5.241 -0.314 1.00 0.00 N ATOM 811 CA VAL A 51 -1.658 -4.422 0.712 1.00 0.00 C ATOM 812 C VAL A 51 -0.376 -3.783 0.191 1.00 0.00 C ATOM 813 O VAL A 51 -0.145 -2.589 0.382 1.00 0.00 O ATOM 814 CB VAL A 51 -1.332 -5.250 1.969 1.00 0.00 C ATOM 815 CG1 VAL A 51 -0.619 -4.393 3.004 1.00 0.00 C ATOM 816 CG2 VAL A 51 -2.600 -5.857 2.551 1.00 0.00 C ATOM 0 H VAL A 51 -2.529 -6.186 -0.012 1.00 0.00 H new ATOM 0 HA VAL A 51 -2.369 -3.639 0.976 1.00 0.00 H new ATOM 0 HB VAL A 51 -0.665 -6.063 1.683 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -0.397 -4.996 3.885 1.00 0.00 H new ATOM 0 HG12 VAL A 51 0.311 -4.011 2.582 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -1.259 -3.558 3.288 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -2.351 -6.439 3.439 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -3.293 -5.061 2.822 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -3.065 -6.507 1.810 1.00 0.00 H new ATOM 826 N GLU A 52 0.454 -4.586 -0.468 1.00 0.00 N ATOM 827 CA GLU A 52 1.713 -4.097 -1.016 1.00 0.00 C ATOM 828 C GLU A 52 1.468 -3.008 -2.056 1.00 0.00 C ATOM 829 O GLU A 52 2.107 -1.956 -2.033 1.00 0.00 O ATOM 830 CB GLU A 52 2.502 -5.249 -1.644 1.00 0.00 C ATOM 831 CG GLU A 52 3.720 -4.794 -2.431 1.00 0.00 C ATOM 832 CD GLU A 52 4.687 -3.982 -1.592 1.00 0.00 C ATOM 833 OE1 GLU A 52 4.291 -2.901 -1.109 1.00 0.00 O ATOM 834 OE2 GLU A 52 5.840 -4.428 -1.418 1.00 0.00 O ATOM 0 H GLU A 52 0.277 -5.577 -0.635 1.00 0.00 H new ATOM 0 HA GLU A 52 2.294 -3.670 -0.199 1.00 0.00 H new ATOM 0 HB2 GLU A 52 2.823 -5.931 -0.856 1.00 0.00 H new ATOM 0 HB3 GLU A 52 1.843 -5.812 -2.304 1.00 0.00 H new ATOM 0 HG2 GLU A 52 4.236 -5.667 -2.831 1.00 0.00 H new ATOM 0 HG3 GLU A 52 3.395 -4.197 -3.283 1.00 0.00 H new ATOM 841 N VAL A 53 0.537 -3.268 -2.969 1.00 0.00 N ATOM 842 CA VAL A 53 0.206 -2.311 -4.018 1.00 0.00 C ATOM 843 C VAL A 53 -0.011 -0.917 -3.440 1.00 0.00 C ATOM 844 O VAL A 53 0.676 0.034 -3.812 1.00 0.00 O ATOM 845 CB VAL A 53 -1.057 -2.738 -4.789 1.00 0.00 C ATOM 846 CG1 VAL A 53 -1.400 -1.714 -5.861 1.00 0.00 C ATOM 847 CG2 VAL A 53 -0.867 -4.118 -5.399 1.00 0.00 C ATOM 0 H VAL A 53 -0.001 -4.134 -3.003 1.00 0.00 H new ATOM 0 HA VAL A 53 1.052 -2.289 -4.706 1.00 0.00 H new ATOM 0 HB VAL A 53 -1.890 -2.788 -4.088 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -2.295 -2.033 -6.395 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -1.581 -0.746 -5.395 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -0.570 -1.629 -6.562 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -1.769 -4.404 -5.940 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -0.022 -4.098 -6.087 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -0.674 -4.842 -4.608 1.00 0.00 H new ATOM 857 N TRP A 54 -0.971 -0.803 -2.529 1.00 0.00 N ATOM 858 CA TRP A 54 -1.279 0.476 -1.900 1.00 0.00 C ATOM 859 C TRP A 54 -0.002 1.207 -1.499 1.00 0.00 C ATOM 860 O TRP A 54 0.216 2.354 -1.888 1.00 0.00 O ATOM 861 CB TRP A 54 -2.166 0.263 -0.672 1.00 0.00 C ATOM 862 CG TRP A 54 -2.738 1.535 -0.124 1.00 0.00 C ATOM 863 CD1 TRP A 54 -3.914 2.128 -0.486 1.00 0.00 C ATOM 864 CD2 TRP A 54 -2.158 2.373 0.882 1.00 0.00 C ATOM 865 NE1 TRP A 54 -4.100 3.283 0.234 1.00 0.00 N ATOM 866 CE2 TRP A 54 -3.037 3.455 1.081 1.00 0.00 C ATOM 867 CE3 TRP A 54 -0.982 2.312 1.635 1.00 0.00 C ATOM 868 CZ2 TRP A 54 -2.775 4.467 2.001 1.00 0.00 C ATOM 869 CZ3 TRP A 54 -0.724 3.317 2.548 1.00 0.00 C ATOM 870 CH2 TRP A 54 -1.617 4.382 2.725 1.00 0.00 C ATOM 0 H TRP A 54 -1.549 -1.580 -2.210 1.00 0.00 H new ATOM 0 HA TRP A 54 -1.814 1.089 -2.625 1.00 0.00 H new ATOM 0 HB2 TRP A 54 -2.982 -0.410 -0.935 1.00 0.00 H new ATOM 0 HB3 TRP A 54 -1.584 -0.230 0.107 1.00 0.00 H new ATOM 0 HD1 TRP A 54 -4.597 1.745 -1.229 1.00 0.00 H new ATOM 0 HE1 TRP A 54 -4.900 3.911 0.151 1.00 0.00 H new ATOM 0 HE3 TRP A 54 -0.288 1.495 1.506 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 -3.461 5.290 2.138 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 0.182 3.281 3.135 1.00 0.00 H new ATOM 0 HH2 TRP A 54 -1.387 5.151 3.447 1.00 0.00 H new ATOM 881 N PHE A 55 0.839 0.535 -0.719 1.00 0.00 N ATOM 882 CA PHE A 55 2.095 1.122 -0.265 1.00 0.00 C ATOM 883 C PHE A 55 2.903 1.655 -1.444 1.00 0.00 C ATOM 884 O PHE A 55 3.403 2.780 -1.411 1.00 0.00 O ATOM 885 CB PHE A 55 2.917 0.087 0.505 1.00 0.00 C ATOM 886 CG PHE A 55 2.513 -0.048 1.946 1.00 0.00 C ATOM 887 CD1 PHE A 55 1.241 -0.477 2.285 1.00 0.00 C ATOM 888 CD2 PHE A 55 3.407 0.255 2.960 1.00 0.00 C ATOM 889 CE1 PHE A 55 0.866 -0.602 3.610 1.00 0.00 C ATOM 890 CE2 PHE A 55 3.039 0.132 4.286 1.00 0.00 C ATOM 891 CZ PHE A 55 1.766 -0.296 4.612 1.00 0.00 C ATOM 0 H PHE A 55 0.674 -0.416 -0.388 1.00 0.00 H new ATOM 0 HA PHE A 55 1.860 1.955 0.398 1.00 0.00 H new ATOM 0 HB2 PHE A 55 2.817 -0.882 0.016 1.00 0.00 H new ATOM 0 HB3 PHE A 55 3.971 0.362 0.456 1.00 0.00 H new ATOM 0 HD1 PHE A 55 0.533 -0.717 1.505 1.00 0.00 H new ATOM 0 HD2 PHE A 55 4.403 0.591 2.711 1.00 0.00 H new ATOM 0 HE1 PHE A 55 -0.129 -0.938 3.861 1.00 0.00 H new ATOM 0 HE2 PHE A 55 3.746 0.370 5.067 1.00 0.00 H new ATOM 0 HZ PHE A 55 1.476 -0.391 5.648 1.00 0.00 H new ATOM 901 N LYS A 56 3.028 0.840 -2.486 1.00 0.00 N ATOM 902 CA LYS A 56 3.775 1.227 -3.677 1.00 0.00 C ATOM 903 C LYS A 56 3.206 2.506 -4.283 1.00 0.00 C ATOM 904 O LYS A 56 3.927 3.483 -4.484 1.00 0.00 O ATOM 905 CB LYS A 56 3.743 0.101 -4.712 1.00 0.00 C ATOM 906 CG LYS A 56 4.781 -0.980 -4.466 1.00 0.00 C ATOM 907 CD LYS A 56 4.305 -2.334 -4.967 1.00 0.00 C ATOM 908 CE LYS A 56 4.701 -2.562 -6.418 1.00 0.00 C ATOM 909 NZ LYS A 56 3.817 -1.819 -7.357 1.00 0.00 N ATOM 0 H LYS A 56 2.621 -0.094 -2.530 1.00 0.00 H new ATOM 0 HA LYS A 56 4.808 1.413 -3.384 1.00 0.00 H new ATOM 0 HB2 LYS A 56 2.752 -0.352 -4.713 1.00 0.00 H new ATOM 0 HB3 LYS A 56 3.900 0.525 -5.704 1.00 0.00 H new ATOM 0 HG2 LYS A 56 5.712 -0.713 -4.966 1.00 0.00 H new ATOM 0 HG3 LYS A 56 4.998 -1.041 -3.400 1.00 0.00 H new ATOM 0 HD2 LYS A 56 4.728 -3.123 -4.345 1.00 0.00 H new ATOM 0 HD3 LYS A 56 3.221 -2.399 -4.870 1.00 0.00 H new ATOM 0 HE2 LYS A 56 5.734 -2.248 -6.566 1.00 0.00 H new ATOM 0 HE3 LYS A 56 4.657 -3.627 -6.644 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 3.895 -2.232 -8.308 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 2.832 -1.884 -7.031 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 4.106 -0.820 -7.389 1.00 0.00 H new ATOM 923 N ASN A 57 1.908 2.493 -4.571 1.00 0.00 N ATOM 924 CA ASN A 57 1.243 3.653 -5.154 1.00 0.00 C ATOM 925 C ASN A 57 1.525 4.909 -4.336 1.00 0.00 C ATOM 926 O ASN A 57 1.893 5.949 -4.883 1.00 0.00 O ATOM 927 CB ASN A 57 -0.266 3.412 -5.238 1.00 0.00 C ATOM 928 CG ASN A 57 -0.664 2.674 -6.501 1.00 0.00 C ATOM 929 OD1 ASN A 57 -1.512 3.137 -7.263 1.00 0.00 O ATOM 930 ND2 ASN A 57 -0.052 1.517 -6.727 1.00 0.00 N ATOM 0 H ASN A 57 1.296 1.693 -4.410 1.00 0.00 H new ATOM 0 HA ASN A 57 1.637 3.800 -6.160 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -0.589 2.839 -4.369 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -0.787 4.369 -5.200 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -0.279 0.974 -7.560 1.00 0.00 H new ATOM 0 HD22 ASN A 57 0.645 1.171 -6.067 1.00 0.00 H new ATOM 937 N ARG A 58 1.349 4.806 -3.023 1.00 0.00 N ATOM 938 CA ARG A 58 1.584 5.933 -2.129 1.00 0.00 C ATOM 939 C ARG A 58 3.027 6.418 -2.232 1.00 0.00 C ATOM 940 O ARG A 58 3.281 7.610 -2.401 1.00 0.00 O ATOM 941 CB ARG A 58 1.267 5.541 -0.685 1.00 0.00 C ATOM 942 CG ARG A 58 -0.220 5.508 -0.374 1.00 0.00 C ATOM 943 CD ARG A 58 -0.789 6.910 -0.222 1.00 0.00 C ATOM 944 NE ARG A 58 -0.241 7.599 0.943 1.00 0.00 N ATOM 945 CZ ARG A 58 0.853 8.352 0.904 1.00 0.00 C ATOM 946 NH1 ARG A 58 1.511 8.512 -0.236 1.00 0.00 N ATOM 947 NH2 ARG A 58 1.290 8.947 2.006 1.00 0.00 N ATOM 0 H ARG A 58 1.044 3.953 -2.554 1.00 0.00 H new ATOM 0 HA ARG A 58 0.924 6.747 -2.430 1.00 0.00 H new ATOM 0 HB2 ARG A 58 1.694 4.559 -0.482 1.00 0.00 H new ATOM 0 HB3 ARG A 58 1.755 6.245 -0.011 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -0.748 4.984 -1.171 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -0.388 4.944 0.544 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -0.573 7.488 -1.120 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -1.874 6.853 -0.133 1.00 0.00 H new ATOM 0 HE ARG A 58 -0.724 7.497 1.835 1.00 0.00 H new ATOM 0 HH11 ARG A 58 1.178 8.057 -1.086 1.00 0.00 H new ATOM 0 HH12 ARG A 58 2.351 9.091 -0.263 1.00 0.00 H new ATOM 0 HH21 ARG A 58 0.786 8.827 2.885 1.00 0.00 H new ATOM 0 HH22 ARG A 58 2.130 9.525 1.975 1.00 0.00 H new