USER MOD reduce.3.24.130724 H: found=0, std=0, add=381, rem=0, adj=7 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 Set 1.1: A 15 THR OG1 : rot 180:sc= -0.951 USER MOD Set 1.2: A 18 GLN : amide:sc= -3.42! C(o=-4.4!,f=-12!) USER MOD Single : A 24 ASN : amide:sc= -2.05 X(o=-2,f=-2.2!) USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00487) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 GLN : amide:sc= -0.289 X(o=-0.29,f=-0.094) USER MOD Single : A 43 LYS NZ :NH3+ -162:sc= -0.092 (180deg=-0.3) USER MOD Single : A 45 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ -160:sc= 0 (180deg=-0.36) USER MOD Single : A 57 ASN : amide:sc= -0.0854 X(o=-0.085,f=-0.46) USER MOD ----------------------------------------------------------------- ATOM 189 N PHE A 14 -10.876 1.624 -2.026 1.00 0.00 N ATOM 190 CA PHE A 14 -10.907 0.904 -0.758 1.00 0.00 C ATOM 191 C PHE A 14 -11.867 1.572 0.223 1.00 0.00 C ATOM 192 O PHE A 14 -12.357 2.675 -0.022 1.00 0.00 O ATOM 193 CB PHE A 14 -9.504 0.837 -0.151 1.00 0.00 C ATOM 194 CG PHE A 14 -8.475 0.263 -1.082 1.00 0.00 C ATOM 195 CD1 PHE A 14 -7.912 1.044 -2.079 1.00 0.00 C ATOM 196 CD2 PHE A 14 -8.071 -1.056 -0.961 1.00 0.00 C ATOM 197 CE1 PHE A 14 -6.965 0.518 -2.938 1.00 0.00 C ATOM 198 CE2 PHE A 14 -7.124 -1.588 -1.817 1.00 0.00 C ATOM 199 CZ PHE A 14 -6.570 -0.799 -2.806 1.00 0.00 C ATOM 0 HA PHE A 14 -11.260 -0.109 -0.952 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -9.196 1.840 0.144 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -9.538 0.234 0.757 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -8.216 2.075 -2.186 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -8.501 -1.677 -0.189 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -6.534 1.136 -3.712 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -6.818 -2.619 -1.712 1.00 0.00 H new ATOM 0 HZ PHE A 14 -5.829 -1.211 -3.475 1.00 0.00 H new ATOM 209 N THR A 15 -12.131 0.895 1.336 1.00 0.00 N ATOM 210 CA THR A 15 -13.032 1.420 2.354 1.00 0.00 C ATOM 211 C THR A 15 -12.269 2.215 3.408 1.00 0.00 C ATOM 212 O THR A 15 -11.135 1.880 3.751 1.00 0.00 O ATOM 213 CB THR A 15 -13.815 0.290 3.048 1.00 0.00 C ATOM 214 OG1 THR A 15 -12.913 -0.725 3.502 1.00 0.00 O ATOM 215 CG2 THR A 15 -14.838 -0.320 2.101 1.00 0.00 C ATOM 0 H THR A 15 -11.733 -0.018 1.555 1.00 0.00 H new ATOM 0 HA THR A 15 -13.734 2.079 1.844 1.00 0.00 H new ATOM 0 HB THR A 15 -14.342 0.715 3.902 1.00 0.00 H new ATOM 0 HG1 THR A 15 -13.419 -1.439 3.943 1.00 0.00 H new ATOM 0 HG21 THR A 15 -15.379 -1.116 2.613 1.00 0.00 H new ATOM 0 HG22 THR A 15 -15.541 0.449 1.781 1.00 0.00 H new ATOM 0 HG23 THR A 15 -14.328 -0.731 1.230 1.00 0.00 H new ATOM 223 N ASP A 16 -12.897 3.268 3.918 1.00 0.00 N ATOM 224 CA ASP A 16 -12.277 4.110 4.934 1.00 0.00 C ATOM 225 C ASP A 16 -11.434 3.274 5.892 1.00 0.00 C ATOM 226 O ASP A 16 -10.265 3.576 6.129 1.00 0.00 O ATOM 227 CB ASP A 16 -13.347 4.877 5.714 1.00 0.00 C ATOM 228 CG ASP A 16 -13.975 5.987 4.895 1.00 0.00 C ATOM 229 OD1 ASP A 16 -14.457 5.701 3.779 1.00 0.00 O ATOM 230 OD2 ASP A 16 -13.985 7.142 5.369 1.00 0.00 O ATOM 0 H ASP A 16 -13.836 3.559 3.644 1.00 0.00 H new ATOM 0 HA ASP A 16 -11.624 4.823 4.431 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -14.124 4.184 6.037 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -12.903 5.301 6.615 1.00 0.00 H new ATOM 235 N GLU A 17 -12.036 2.223 6.440 1.00 0.00 N ATOM 236 CA GLU A 17 -11.340 1.345 7.373 1.00 0.00 C ATOM 237 C GLU A 17 -10.043 0.821 6.763 1.00 0.00 C ATOM 238 O GLU A 17 -8.966 0.987 7.335 1.00 0.00 O ATOM 239 CB GLU A 17 -12.239 0.172 7.771 1.00 0.00 C ATOM 240 CG GLU A 17 -11.636 -0.721 8.843 1.00 0.00 C ATOM 241 CD GLU A 17 -12.688 -1.415 9.684 1.00 0.00 C ATOM 242 OE1 GLU A 17 -13.153 -0.809 10.673 1.00 0.00 O ATOM 243 OE2 GLU A 17 -13.047 -2.565 9.355 1.00 0.00 O ATOM 0 H GLU A 17 -13.004 1.959 6.254 1.00 0.00 H new ATOM 0 HA GLU A 17 -11.095 1.924 8.263 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -13.193 0.561 8.128 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -12.451 -0.429 6.887 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -11.001 -1.471 8.371 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -10.995 -0.123 9.491 1.00 0.00 H new ATOM 250 N GLN A 18 -10.157 0.188 5.600 1.00 0.00 N ATOM 251 CA GLN A 18 -8.993 -0.361 4.913 1.00 0.00 C ATOM 252 C GLN A 18 -7.895 0.688 4.778 1.00 0.00 C ATOM 253 O GLN A 18 -6.753 0.462 5.179 1.00 0.00 O ATOM 254 CB GLN A 18 -9.390 -0.883 3.531 1.00 0.00 C ATOM 255 CG GLN A 18 -10.286 -2.110 3.578 1.00 0.00 C ATOM 256 CD GLN A 18 -10.936 -2.409 2.241 1.00 0.00 C ATOM 257 OE1 GLN A 18 -10.795 -1.646 1.285 1.00 0.00 O ATOM 258 NE2 GLN A 18 -11.652 -3.525 2.167 1.00 0.00 N ATOM 0 H GLN A 18 -11.042 0.043 5.114 1.00 0.00 H new ATOM 0 HA GLN A 18 -8.607 -1.188 5.509 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -9.902 -0.090 2.986 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -8.487 -1.124 2.970 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -9.699 -2.972 3.893 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -11.061 -1.961 4.329 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -11.742 -4.128 2.985 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -12.112 -3.779 1.293 1.00 0.00 H new ATOM 267 N LEU A 19 -8.248 1.836 4.211 1.00 0.00 N ATOM 268 CA LEU A 19 -7.292 2.922 4.022 1.00 0.00 C ATOM 269 C LEU A 19 -6.683 3.349 5.354 1.00 0.00 C ATOM 270 O LEU A 19 -5.478 3.579 5.451 1.00 0.00 O ATOM 271 CB LEU A 19 -7.973 4.117 3.353 1.00 0.00 C ATOM 272 CG LEU A 19 -8.374 3.928 1.890 1.00 0.00 C ATOM 273 CD1 LEU A 19 -9.390 4.981 1.474 1.00 0.00 C ATOM 274 CD2 LEU A 19 -7.148 3.984 0.990 1.00 0.00 C ATOM 0 H LEU A 19 -9.189 2.039 3.874 1.00 0.00 H new ATOM 0 HA LEU A 19 -6.491 2.560 3.377 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -8.867 4.367 3.925 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -7.303 4.974 3.417 1.00 0.00 H new ATOM 0 HG LEU A 19 -8.835 2.946 1.784 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -9.663 4.830 0.430 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -10.280 4.895 2.098 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -8.956 5.973 1.596 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -7.452 3.848 -0.048 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -6.659 4.952 1.101 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -6.453 3.193 1.272 1.00 0.00 H new ATOM 286 N GLU A 20 -7.525 3.452 6.378 1.00 0.00 N ATOM 287 CA GLU A 20 -7.069 3.850 7.704 1.00 0.00 C ATOM 288 C GLU A 20 -5.910 2.972 8.168 1.00 0.00 C ATOM 289 O GLU A 20 -4.887 3.471 8.634 1.00 0.00 O ATOM 290 CB GLU A 20 -8.219 3.767 8.710 1.00 0.00 C ATOM 291 CG GLU A 20 -7.876 4.340 10.075 1.00 0.00 C ATOM 292 CD GLU A 20 -9.055 4.321 11.028 1.00 0.00 C ATOM 293 OE1 GLU A 20 -9.327 3.252 11.614 1.00 0.00 O ATOM 294 OE2 GLU A 20 -9.706 5.374 11.189 1.00 0.00 O ATOM 0 H GLU A 20 -8.526 3.265 6.314 1.00 0.00 H new ATOM 0 HA GLU A 20 -6.721 4.881 7.645 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -9.081 4.299 8.308 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -8.514 2.724 8.827 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -7.054 3.770 10.508 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -7.525 5.365 9.957 1.00 0.00 H new ATOM 301 N ALA A 21 -6.079 1.660 8.035 1.00 0.00 N ATOM 302 CA ALA A 21 -5.048 0.712 8.438 1.00 0.00 C ATOM 303 C ALA A 21 -3.787 0.882 7.597 1.00 0.00 C ATOM 304 O ALA A 21 -2.682 0.987 8.131 1.00 0.00 O ATOM 305 CB ALA A 21 -5.570 -0.713 8.328 1.00 0.00 C ATOM 0 H ALA A 21 -6.920 1.230 7.651 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.790 0.914 9.478 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.790 -1.411 8.632 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.438 -0.834 8.977 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.857 -0.917 7.296 1.00 0.00 H new ATOM 311 N LEU A 22 -3.959 0.907 6.280 1.00 0.00 N ATOM 312 CA LEU A 22 -2.834 1.064 5.364 1.00 0.00 C ATOM 313 C LEU A 22 -2.013 2.300 5.717 1.00 0.00 C ATOM 314 O LEU A 22 -0.784 2.247 5.761 1.00 0.00 O ATOM 315 CB LEU A 22 -3.335 1.165 3.922 1.00 0.00 C ATOM 316 CG LEU A 22 -4.012 -0.085 3.358 1.00 0.00 C ATOM 317 CD1 LEU A 22 -4.646 0.215 2.008 1.00 0.00 C ATOM 318 CD2 LEU A 22 -3.011 -1.225 3.237 1.00 0.00 C ATOM 0 H LEU A 22 -4.866 0.821 5.822 1.00 0.00 H new ATOM 0 HA LEU A 22 -2.195 0.186 5.459 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -4.039 1.995 3.860 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -2.490 1.416 3.281 1.00 0.00 H new ATOM 0 HG LEU A 22 -4.799 -0.391 4.047 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -5.123 -0.686 1.622 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -5.393 1.000 2.123 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -3.877 0.546 1.310 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -3.510 -2.106 2.834 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -2.202 -0.929 2.569 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -2.603 -1.457 4.221 1.00 0.00 H new ATOM 330 N GLU A 23 -2.701 3.409 5.969 1.00 0.00 N ATOM 331 CA GLU A 23 -2.034 4.657 6.320 1.00 0.00 C ATOM 332 C GLU A 23 -1.388 4.560 7.699 1.00 0.00 C ATOM 333 O GLU A 23 -0.265 5.020 7.904 1.00 0.00 O ATOM 334 CB GLU A 23 -3.030 5.819 6.292 1.00 0.00 C ATOM 335 CG GLU A 23 -3.205 6.437 4.915 1.00 0.00 C ATOM 336 CD GLU A 23 -4.428 7.329 4.827 1.00 0.00 C ATOM 337 OE1 GLU A 23 -4.542 8.260 5.652 1.00 0.00 O ATOM 338 OE2 GLU A 23 -5.270 7.097 3.935 1.00 0.00 O ATOM 0 H GLU A 23 -3.719 3.469 5.937 1.00 0.00 H new ATOM 0 HA GLU A 23 -1.252 4.840 5.583 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -3.998 5.466 6.648 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -2.696 6.589 6.987 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -2.317 7.018 4.666 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -3.285 5.643 4.172 1.00 0.00 H new ATOM 345 N ASN A 24 -2.106 3.959 8.642 1.00 0.00 N ATOM 346 CA ASN A 24 -1.604 3.802 10.002 1.00 0.00 C ATOM 347 C ASN A 24 -0.328 2.966 10.018 1.00 0.00 C ATOM 348 O ASN A 24 0.614 3.266 10.753 1.00 0.00 O ATOM 349 CB ASN A 24 -2.666 3.148 10.888 1.00 0.00 C ATOM 350 CG ASN A 24 -3.762 4.116 11.288 1.00 0.00 C ATOM 351 OD1 ASN A 24 -3.528 5.319 11.412 1.00 0.00 O ATOM 352 ND2 ASN A 24 -4.967 3.596 11.491 1.00 0.00 N ATOM 0 H ASN A 24 -3.038 3.573 8.489 1.00 0.00 H new ATOM 0 HA ASN A 24 -1.373 4.793 10.394 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -3.107 2.303 10.359 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -2.192 2.750 11.785 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -5.744 4.199 11.761 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -5.116 2.593 11.377 1.00 0.00 H new ATOM 359 N LEU A 25 -0.303 1.918 9.202 1.00 0.00 N ATOM 360 CA LEU A 25 0.858 1.038 9.121 1.00 0.00 C ATOM 361 C LEU A 25 1.962 1.671 8.281 1.00 0.00 C ATOM 362 O LEU A 25 3.134 1.648 8.659 1.00 0.00 O ATOM 363 CB LEU A 25 0.458 -0.312 8.525 1.00 0.00 C ATOM 364 CG LEU A 25 1.571 -1.356 8.422 1.00 0.00 C ATOM 365 CD1 LEU A 25 2.029 -1.786 9.807 1.00 0.00 C ATOM 366 CD2 LEU A 25 1.101 -2.559 7.617 1.00 0.00 C ATOM 0 H LEU A 25 -1.074 1.657 8.587 1.00 0.00 H new ATOM 0 HA LEU A 25 1.238 0.884 10.131 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -0.349 -0.728 9.128 1.00 0.00 H new ATOM 0 HB3 LEU A 25 0.054 -0.141 7.527 1.00 0.00 H new ATOM 0 HG LEU A 25 2.418 -0.906 7.905 1.00 0.00 H new ATOM 0 HD11 LEU A 25 2.821 -2.529 9.714 1.00 0.00 H new ATOM 0 HD12 LEU A 25 2.406 -0.920 10.351 1.00 0.00 H new ATOM 0 HD13 LEU A 25 1.189 -2.218 10.350 1.00 0.00 H new ATOM 0 HD21 LEU A 25 1.906 -3.292 7.554 1.00 0.00 H new ATOM 0 HD22 LEU A 25 0.238 -3.010 8.107 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.823 -2.239 6.613 1.00 0.00 H new ATOM 378 N PHE A 26 1.581 2.237 7.141 1.00 0.00 N ATOM 379 CA PHE A 26 2.539 2.878 6.247 1.00 0.00 C ATOM 380 C PHE A 26 3.212 4.064 6.931 1.00 0.00 C ATOM 381 O PHE A 26 4.381 4.356 6.680 1.00 0.00 O ATOM 382 CB PHE A 26 1.843 3.341 4.966 1.00 0.00 C ATOM 383 CG PHE A 26 2.733 4.134 4.053 1.00 0.00 C ATOM 384 CD1 PHE A 26 2.924 5.492 4.256 1.00 0.00 C ATOM 385 CD2 PHE A 26 3.380 3.523 2.991 1.00 0.00 C ATOM 386 CE1 PHE A 26 3.743 6.224 3.418 1.00 0.00 C ATOM 387 CE2 PHE A 26 4.201 4.250 2.150 1.00 0.00 C ATOM 388 CZ PHE A 26 4.381 5.603 2.363 1.00 0.00 C ATOM 0 H PHE A 26 0.615 2.265 6.814 1.00 0.00 H new ATOM 0 HA PHE A 26 3.305 2.146 5.991 1.00 0.00 H new ATOM 0 HB2 PHE A 26 1.470 2.469 4.429 1.00 0.00 H new ATOM 0 HB3 PHE A 26 0.976 3.946 5.231 1.00 0.00 H new ATOM 0 HD1 PHE A 26 2.427 5.984 5.079 1.00 0.00 H new ATOM 0 HD2 PHE A 26 3.241 2.466 2.818 1.00 0.00 H new ATOM 0 HE1 PHE A 26 3.884 7.281 3.588 1.00 0.00 H new ATOM 0 HE2 PHE A 26 4.701 3.761 1.327 1.00 0.00 H new ATOM 0 HZ PHE A 26 5.020 6.174 1.705 1.00 0.00 H new ATOM 398 N GLN A 27 2.465 4.742 7.796 1.00 0.00 N ATOM 399 CA GLN A 27 2.989 5.897 8.516 1.00 0.00 C ATOM 400 C GLN A 27 4.093 5.481 9.483 1.00 0.00 C ATOM 401 O GLN A 27 5.167 6.082 9.507 1.00 0.00 O ATOM 402 CB GLN A 27 1.865 6.602 9.279 1.00 0.00 C ATOM 403 CG GLN A 27 0.972 7.456 8.394 1.00 0.00 C ATOM 404 CD GLN A 27 1.584 8.808 8.079 1.00 0.00 C ATOM 405 OE1 GLN A 27 1.642 9.690 8.936 1.00 0.00 O ATOM 406 NE2 GLN A 27 2.044 8.976 6.845 1.00 0.00 N ATOM 0 H GLN A 27 1.496 4.512 8.015 1.00 0.00 H new ATOM 0 HA GLN A 27 3.412 6.587 7.786 1.00 0.00 H new ATOM 0 HB2 GLN A 27 1.254 5.853 9.783 1.00 0.00 H new ATOM 0 HB3 GLN A 27 2.302 7.231 10.054 1.00 0.00 H new ATOM 0 HG2 GLN A 27 0.775 6.925 7.463 1.00 0.00 H new ATOM 0 HG3 GLN A 27 0.011 7.602 8.887 1.00 0.00 H new ATOM 0 HE21 GLN A 27 1.975 8.217 6.167 1.00 0.00 H new ATOM 0 HE22 GLN A 27 2.467 9.864 6.575 1.00 0.00 H new ATOM 415 N GLU A 28 3.820 4.451 10.278 1.00 0.00 N ATOM 416 CA GLU A 28 4.791 3.957 11.247 1.00 0.00 C ATOM 417 C GLU A 28 5.998 3.343 10.544 1.00 0.00 C ATOM 418 O GLU A 28 7.133 3.480 11.000 1.00 0.00 O ATOM 419 CB GLU A 28 4.142 2.922 12.169 1.00 0.00 C ATOM 420 CG GLU A 28 3.543 1.738 11.428 1.00 0.00 C ATOM 421 CD GLU A 28 3.186 0.591 12.354 1.00 0.00 C ATOM 422 OE1 GLU A 28 4.075 -0.234 12.647 1.00 0.00 O ATOM 423 OE2 GLU A 28 2.016 0.520 12.785 1.00 0.00 O ATOM 0 H GLU A 28 2.935 3.943 10.270 1.00 0.00 H new ATOM 0 HA GLU A 28 5.133 4.802 11.844 1.00 0.00 H new ATOM 0 HB2 GLU A 28 4.888 2.558 12.875 1.00 0.00 H new ATOM 0 HB3 GLU A 28 3.360 3.408 12.753 1.00 0.00 H new ATOM 0 HG2 GLU A 28 2.649 2.062 10.895 1.00 0.00 H new ATOM 0 HG3 GLU A 28 4.252 1.387 10.678 1.00 0.00 H new ATOM 430 N THR A 29 5.744 2.665 9.429 1.00 0.00 N ATOM 431 CA THR A 29 6.807 2.028 8.663 1.00 0.00 C ATOM 432 C THR A 29 6.626 2.266 7.168 1.00 0.00 C ATOM 433 O THR A 29 5.510 2.216 6.651 1.00 0.00 O ATOM 434 CB THR A 29 6.860 0.512 8.927 1.00 0.00 C ATOM 435 OG1 THR A 29 8.022 -0.053 8.310 1.00 0.00 O ATOM 436 CG2 THR A 29 5.612 -0.174 8.394 1.00 0.00 C ATOM 0 H THR A 29 4.810 2.543 9.037 1.00 0.00 H new ATOM 0 HA THR A 29 7.744 2.479 8.989 1.00 0.00 H new ATOM 0 HB THR A 29 6.909 0.355 10.005 1.00 0.00 H new ATOM 0 HG1 THR A 29 8.049 -1.017 8.484 1.00 0.00 H new ATOM 0 HG21 THR A 29 5.672 -1.244 8.592 1.00 0.00 H new ATOM 0 HG22 THR A 29 4.732 0.237 8.888 1.00 0.00 H new ATOM 0 HG23 THR A 29 5.536 -0.008 7.319 1.00 0.00 H new ATOM 444 N LYS A 30 7.731 2.523 6.476 1.00 0.00 N ATOM 445 CA LYS A 30 7.695 2.767 5.039 1.00 0.00 C ATOM 446 C LYS A 30 7.523 1.461 4.270 1.00 0.00 C ATOM 447 O LYS A 30 6.760 1.393 3.306 1.00 0.00 O ATOM 448 CB LYS A 30 8.977 3.471 4.588 1.00 0.00 C ATOM 449 CG LYS A 30 9.102 4.895 5.103 1.00 0.00 C ATOM 450 CD LYS A 30 8.493 5.894 4.135 1.00 0.00 C ATOM 451 CE LYS A 30 8.301 7.255 4.785 1.00 0.00 C ATOM 452 NZ LYS A 30 9.601 7.878 5.160 1.00 0.00 N ATOM 0 H LYS A 30 8.663 2.568 6.888 1.00 0.00 H new ATOM 0 HA LYS A 30 6.841 3.409 4.826 1.00 0.00 H new ATOM 0 HB2 LYS A 30 9.837 2.894 4.927 1.00 0.00 H new ATOM 0 HB3 LYS A 30 9.011 3.483 3.499 1.00 0.00 H new ATOM 0 HG2 LYS A 30 8.608 4.977 6.071 1.00 0.00 H new ATOM 0 HG3 LYS A 30 10.154 5.135 5.261 1.00 0.00 H new ATOM 0 HD2 LYS A 30 9.137 5.995 3.261 1.00 0.00 H new ATOM 0 HD3 LYS A 30 7.532 5.520 3.781 1.00 0.00 H new ATOM 0 HE2 LYS A 30 7.767 7.913 4.099 1.00 0.00 H new ATOM 0 HE3 LYS A 30 7.679 7.149 5.674 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 9.431 8.826 5.553 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 10.076 7.288 5.872 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 10.204 7.956 4.317 1.00 0.00 H new ATOM 466 N TYR A 31 8.235 0.427 4.703 1.00 0.00 N ATOM 467 CA TYR A 31 8.162 -0.877 4.055 1.00 0.00 C ATOM 468 C TYR A 31 7.966 -1.987 5.083 1.00 0.00 C ATOM 469 O TYR A 31 8.901 -2.410 5.764 1.00 0.00 O ATOM 470 CB TYR A 31 9.431 -1.138 3.241 1.00 0.00 C ATOM 471 CG TYR A 31 9.664 -0.127 2.142 1.00 0.00 C ATOM 472 CD1 TYR A 31 10.287 1.086 2.407 1.00 0.00 C ATOM 473 CD2 TYR A 31 9.261 -0.386 0.837 1.00 0.00 C ATOM 474 CE1 TYR A 31 10.501 2.013 1.405 1.00 0.00 C ATOM 475 CE2 TYR A 31 9.473 0.535 -0.171 1.00 0.00 C ATOM 476 CZ TYR A 31 10.092 1.733 0.118 1.00 0.00 C ATOM 477 OH TYR A 31 10.305 2.653 -0.883 1.00 0.00 O ATOM 0 H TYR A 31 8.870 0.466 5.500 1.00 0.00 H new ATOM 0 HA TYR A 31 7.303 -0.873 3.384 1.00 0.00 H new ATOM 0 HB2 TYR A 31 10.290 -1.137 3.912 1.00 0.00 H new ATOM 0 HB3 TYR A 31 9.372 -2.133 2.801 1.00 0.00 H new ATOM 0 HD1 TYR A 31 10.610 1.308 3.413 1.00 0.00 H new ATOM 0 HD2 TYR A 31 8.774 -1.322 0.607 1.00 0.00 H new ATOM 0 HE1 TYR A 31 10.986 2.952 1.628 1.00 0.00 H new ATOM 0 HE2 TYR A 31 9.156 0.318 -1.180 1.00 0.00 H new ATOM 0 HH TYR A 31 9.959 2.301 -1.730 1.00 0.00 H new ATOM 487 N PRO A 32 6.721 -2.472 5.199 1.00 0.00 N ATOM 488 CA PRO A 32 6.372 -3.540 6.141 1.00 0.00 C ATOM 489 C PRO A 32 6.963 -4.886 5.736 1.00 0.00 C ATOM 490 O PRO A 32 7.668 -4.988 4.732 1.00 0.00 O ATOM 491 CB PRO A 32 4.843 -3.585 6.075 1.00 0.00 C ATOM 492 CG PRO A 32 4.506 -3.045 4.728 1.00 0.00 C ATOM 493 CD PRO A 32 5.558 -2.015 4.420 1.00 0.00 C ATOM 0 HA PRO A 32 6.764 -3.347 7.140 1.00 0.00 H new ATOM 0 HB2 PRO A 32 4.471 -4.602 6.198 1.00 0.00 H new ATOM 0 HB3 PRO A 32 4.395 -2.984 6.866 1.00 0.00 H new ATOM 0 HG2 PRO A 32 4.504 -3.837 3.979 1.00 0.00 H new ATOM 0 HG3 PRO A 32 3.511 -2.600 4.724 1.00 0.00 H new ATOM 0 HD2 PRO A 32 5.780 -1.974 3.354 1.00 0.00 H new ATOM 0 HD3 PRO A 32 5.242 -1.016 4.719 1.00 0.00 H new ATOM 501 N ASP A 33 6.671 -5.915 6.523 1.00 0.00 N ATOM 502 CA ASP A 33 7.173 -7.256 6.246 1.00 0.00 C ATOM 503 C ASP A 33 6.043 -8.178 5.799 1.00 0.00 C ATOM 504 O ASP A 33 4.882 -7.969 6.152 1.00 0.00 O ATOM 505 CB ASP A 33 7.860 -7.833 7.485 1.00 0.00 C ATOM 506 CG ASP A 33 8.624 -6.783 8.266 1.00 0.00 C ATOM 507 OD1 ASP A 33 9.604 -6.234 7.720 1.00 0.00 O ATOM 508 OD2 ASP A 33 8.241 -6.508 9.422 1.00 0.00 O ATOM 0 H ASP A 33 6.089 -5.847 7.358 1.00 0.00 H new ATOM 0 HA ASP A 33 7.900 -7.185 5.437 1.00 0.00 H new ATOM 0 HB2 ASP A 33 7.111 -8.290 8.132 1.00 0.00 H new ATOM 0 HB3 ASP A 33 8.544 -8.625 7.181 1.00 0.00 H new ATOM 513 N VAL A 34 6.390 -9.198 5.021 1.00 0.00 N ATOM 514 CA VAL A 34 5.405 -10.152 4.526 1.00 0.00 C ATOM 515 C VAL A 34 4.451 -10.582 5.635 1.00 0.00 C ATOM 516 O VAL A 34 3.242 -10.676 5.426 1.00 0.00 O ATOM 517 CB VAL A 34 6.082 -11.402 3.933 1.00 0.00 C ATOM 518 CG1 VAL A 34 6.943 -12.090 4.981 1.00 0.00 C ATOM 519 CG2 VAL A 34 5.039 -12.359 3.376 1.00 0.00 C ATOM 0 H VAL A 34 7.346 -9.385 4.720 1.00 0.00 H new ATOM 0 HA VAL A 34 4.842 -9.647 3.741 1.00 0.00 H new ATOM 0 HB VAL A 34 6.729 -11.089 3.113 1.00 0.00 H new ATOM 0 HG11 VAL A 34 7.413 -12.971 4.544 1.00 0.00 H new ATOM 0 HG12 VAL A 34 7.714 -11.402 5.328 1.00 0.00 H new ATOM 0 HG13 VAL A 34 6.320 -12.391 5.823 1.00 0.00 H new ATOM 0 HG21 VAL A 34 5.535 -13.236 2.961 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.365 -12.667 4.175 1.00 0.00 H new ATOM 0 HG23 VAL A 34 4.469 -11.860 2.592 1.00 0.00 H new ATOM 529 N GLY A 35 5.003 -10.841 6.816 1.00 0.00 N ATOM 530 CA GLY A 35 4.187 -11.258 7.941 1.00 0.00 C ATOM 531 C GLY A 35 3.120 -10.240 8.292 1.00 0.00 C ATOM 532 O GLY A 35 1.933 -10.563 8.336 1.00 0.00 O ATOM 0 H GLY A 35 6.001 -10.769 7.014 1.00 0.00 H new ATOM 0 HA2 GLY A 35 3.713 -12.211 7.708 1.00 0.00 H new ATOM 0 HA3 GLY A 35 4.826 -11.423 8.808 1.00 0.00 H new ATOM 536 N THR A 36 3.543 -9.005 8.545 1.00 0.00 N ATOM 537 CA THR A 36 2.616 -7.937 8.897 1.00 0.00 C ATOM 538 C THR A 36 1.590 -7.713 7.793 1.00 0.00 C ATOM 539 O THR A 36 0.409 -7.496 8.065 1.00 0.00 O ATOM 540 CB THR A 36 3.359 -6.614 9.167 1.00 0.00 C ATOM 541 OG1 THR A 36 4.287 -6.785 10.244 1.00 0.00 O ATOM 542 CG2 THR A 36 2.379 -5.502 9.506 1.00 0.00 C ATOM 0 H THR A 36 4.522 -8.720 8.513 1.00 0.00 H new ATOM 0 HA THR A 36 2.104 -8.251 9.807 1.00 0.00 H new ATOM 0 HB THR A 36 3.900 -6.335 8.263 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.756 -5.941 10.408 1.00 0.00 H new ATOM 0 HG21 THR A 36 2.927 -4.578 9.692 1.00 0.00 H new ATOM 0 HG22 THR A 36 1.693 -5.355 8.672 1.00 0.00 H new ATOM 0 HG23 THR A 36 1.813 -5.775 10.397 1.00 0.00 H new ATOM 550 N ARG A 37 2.047 -7.770 6.546 1.00 0.00 N ATOM 551 CA ARG A 37 1.167 -7.573 5.400 1.00 0.00 C ATOM 552 C ARG A 37 0.032 -8.593 5.405 1.00 0.00 C ATOM 553 O ARG A 37 -1.129 -8.243 5.196 1.00 0.00 O ATOM 554 CB ARG A 37 1.960 -7.683 4.097 1.00 0.00 C ATOM 555 CG ARG A 37 2.951 -6.548 3.889 1.00 0.00 C ATOM 556 CD ARG A 37 3.367 -6.433 2.431 1.00 0.00 C ATOM 557 NE ARG A 37 4.253 -7.521 2.027 1.00 0.00 N ATOM 558 CZ ARG A 37 5.564 -7.520 2.243 1.00 0.00 C ATOM 559 NH1 ARG A 37 6.138 -6.494 2.856 1.00 0.00 N ATOM 560 NH2 ARG A 37 6.304 -8.548 1.846 1.00 0.00 N ATOM 0 H ARG A 37 3.021 -7.951 6.304 1.00 0.00 H new ATOM 0 HA ARG A 37 0.736 -6.575 5.472 1.00 0.00 H new ATOM 0 HB2 ARG A 37 2.499 -8.631 4.088 1.00 0.00 H new ATOM 0 HB3 ARG A 37 1.264 -7.704 3.259 1.00 0.00 H new ATOM 0 HG2 ARG A 37 2.505 -5.609 4.216 1.00 0.00 H new ATOM 0 HG3 ARG A 37 3.832 -6.715 4.508 1.00 0.00 H new ATOM 0 HD2 ARG A 37 2.479 -6.435 1.799 1.00 0.00 H new ATOM 0 HD3 ARG A 37 3.869 -5.479 2.271 1.00 0.00 H new ATOM 0 HE ARG A 37 3.843 -8.326 1.553 1.00 0.00 H new ATOM 0 HH11 ARG A 37 5.573 -5.702 3.163 1.00 0.00 H new ATOM 0 HH12 ARG A 37 7.145 -6.496 3.020 1.00 0.00 H new ATOM 0 HH21 ARG A 37 5.866 -9.340 1.375 1.00 0.00 H new ATOM 0 HH22 ARG A 37 7.310 -8.546 2.012 1.00 0.00 H new ATOM 574 N GLU A 38 0.377 -9.854 5.644 1.00 0.00 N ATOM 575 CA GLU A 38 -0.613 -10.924 5.674 1.00 0.00 C ATOM 576 C GLU A 38 -1.672 -10.655 6.739 1.00 0.00 C ATOM 577 O GLU A 38 -2.870 -10.669 6.455 1.00 0.00 O ATOM 578 CB GLU A 38 0.065 -12.269 5.942 1.00 0.00 C ATOM 579 CG GLU A 38 0.496 -12.995 4.679 1.00 0.00 C ATOM 580 CD GLU A 38 0.546 -14.500 4.859 1.00 0.00 C ATOM 581 OE1 GLU A 38 -0.366 -15.051 5.511 1.00 0.00 O ATOM 582 OE2 GLU A 38 1.498 -15.127 4.348 1.00 0.00 O ATOM 0 H GLU A 38 1.334 -10.160 5.820 1.00 0.00 H new ATOM 0 HA GLU A 38 -1.102 -10.959 4.700 1.00 0.00 H new ATOM 0 HB2 GLU A 38 0.938 -12.107 6.574 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -0.619 -12.906 6.502 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -0.195 -12.752 3.871 1.00 0.00 H new ATOM 0 HG3 GLU A 38 1.480 -12.636 4.376 1.00 0.00 H new ATOM 589 N GLN A 39 -1.221 -10.410 7.965 1.00 0.00 N ATOM 590 CA GLN A 39 -2.130 -10.139 9.073 1.00 0.00 C ATOM 591 C GLN A 39 -3.000 -8.922 8.778 1.00 0.00 C ATOM 592 O GLN A 39 -4.229 -8.998 8.824 1.00 0.00 O ATOM 593 CB GLN A 39 -1.342 -9.916 10.365 1.00 0.00 C ATOM 594 CG GLN A 39 -0.843 -11.203 11.003 1.00 0.00 C ATOM 595 CD GLN A 39 -1.869 -11.832 11.925 1.00 0.00 C ATOM 596 OE1 GLN A 39 -2.333 -11.204 12.877 1.00 0.00 O ATOM 597 NE2 GLN A 39 -2.229 -13.080 11.647 1.00 0.00 N ATOM 0 H GLN A 39 -0.233 -10.394 8.216 1.00 0.00 H new ATOM 0 HA GLN A 39 -2.779 -11.006 9.197 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -0.489 -9.270 10.154 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -1.973 -9.387 11.079 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -0.579 -11.914 10.220 1.00 0.00 H new ATOM 0 HG3 GLN A 39 0.067 -10.996 11.566 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -1.819 -13.563 10.848 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -2.916 -13.555 12.233 1.00 0.00 H new ATOM 606 N LEU A 40 -2.356 -7.800 8.475 1.00 0.00 N ATOM 607 CA LEU A 40 -3.072 -6.565 8.173 1.00 0.00 C ATOM 608 C LEU A 40 -4.177 -6.813 7.151 1.00 0.00 C ATOM 609 O LEU A 40 -5.316 -6.387 7.339 1.00 0.00 O ATOM 610 CB LEU A 40 -2.101 -5.507 7.645 1.00 0.00 C ATOM 611 CG LEU A 40 -2.694 -4.120 7.391 1.00 0.00 C ATOM 612 CD1 LEU A 40 -2.631 -3.274 8.653 1.00 0.00 C ATOM 613 CD2 LEU A 40 -1.965 -3.431 6.247 1.00 0.00 C ATOM 0 H LEU A 40 -1.340 -7.720 8.432 1.00 0.00 H new ATOM 0 HA LEU A 40 -3.529 -6.203 9.094 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -1.283 -5.406 8.358 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -1.669 -5.872 6.713 1.00 0.00 H new ATOM 0 HG LEU A 40 -3.740 -4.238 7.110 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -3.057 -2.291 8.454 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -3.198 -3.761 9.446 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -1.593 -3.163 8.965 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -2.400 -2.445 6.080 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -0.910 -3.324 6.500 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -2.062 -4.029 5.341 1.00 0.00 H new ATOM 625 N ALA A 41 -3.832 -7.505 6.070 1.00 0.00 N ATOM 626 CA ALA A 41 -4.796 -7.812 5.021 1.00 0.00 C ATOM 627 C ALA A 41 -6.077 -8.396 5.606 1.00 0.00 C ATOM 628 O ALA A 41 -7.147 -7.796 5.505 1.00 0.00 O ATOM 629 CB ALA A 41 -4.188 -8.775 4.011 1.00 0.00 C ATOM 0 H ALA A 41 -2.893 -7.863 5.898 1.00 0.00 H new ATOM 0 HA ALA A 41 -5.051 -6.882 4.513 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -4.919 -8.996 3.233 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -3.305 -8.321 3.561 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -3.904 -9.699 4.515 1.00 0.00 H new ATOM 635 N ARG A 42 -5.961 -9.571 6.217 1.00 0.00 N ATOM 636 CA ARG A 42 -7.111 -10.237 6.817 1.00 0.00 C ATOM 637 C ARG A 42 -7.848 -9.298 7.767 1.00 0.00 C ATOM 638 O ARG A 42 -9.074 -9.343 7.875 1.00 0.00 O ATOM 639 CB ARG A 42 -6.666 -11.493 7.567 1.00 0.00 C ATOM 640 CG ARG A 42 -6.238 -12.630 6.653 1.00 0.00 C ATOM 641 CD ARG A 42 -6.237 -13.963 7.384 1.00 0.00 C ATOM 642 NE ARG A 42 -5.110 -14.080 8.307 1.00 0.00 N ATOM 643 CZ ARG A 42 -4.626 -15.241 8.732 1.00 0.00 C ATOM 644 NH1 ARG A 42 -5.166 -16.379 8.320 1.00 0.00 N ATOM 645 NH2 ARG A 42 -3.598 -15.265 9.571 1.00 0.00 N ATOM 0 H ARG A 42 -5.083 -10.081 6.309 1.00 0.00 H new ATOM 0 HA ARG A 42 -7.792 -10.523 6.016 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -5.837 -11.237 8.227 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -7.484 -11.836 8.201 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -6.911 -12.684 5.798 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -5.241 -12.428 6.262 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -7.170 -14.075 7.936 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -6.197 -14.775 6.658 1.00 0.00 H new ATOM 0 HE ARG A 42 -4.671 -13.223 8.643 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -5.956 -16.365 7.675 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -4.792 -17.269 8.648 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -3.179 -14.391 9.890 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -3.227 -16.157 9.897 1.00 0.00 H new ATOM 659 N LYS A 43 -7.093 -8.449 8.455 1.00 0.00 N ATOM 660 CA LYS A 43 -7.673 -7.498 9.397 1.00 0.00 C ATOM 661 C LYS A 43 -8.537 -6.471 8.671 1.00 0.00 C ATOM 662 O LYS A 43 -9.590 -6.071 9.165 1.00 0.00 O ATOM 663 CB LYS A 43 -6.568 -6.787 10.181 1.00 0.00 C ATOM 664 CG LYS A 43 -7.074 -5.643 11.043 1.00 0.00 C ATOM 665 CD LYS A 43 -5.972 -5.079 11.924 1.00 0.00 C ATOM 666 CE LYS A 43 -4.956 -4.293 11.110 1.00 0.00 C ATOM 667 NZ LYS A 43 -3.840 -3.786 11.956 1.00 0.00 N ATOM 0 H LYS A 43 -6.077 -8.400 8.378 1.00 0.00 H new ATOM 0 HA LYS A 43 -8.304 -8.052 10.092 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -6.060 -7.513 10.816 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -5.827 -6.403 9.480 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -7.471 -4.853 10.405 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -7.897 -5.993 11.667 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -6.408 -4.433 12.685 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -5.470 -5.893 12.447 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -4.554 -4.928 10.321 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -5.452 -3.454 10.622 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -3.344 -3.021 11.455 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -4.222 -3.422 12.853 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -3.174 -4.560 12.152 1.00 0.00 H new ATOM 681 N VAL A 44 -8.084 -6.050 7.494 1.00 0.00 N ATOM 682 CA VAL A 44 -8.817 -5.073 6.698 1.00 0.00 C ATOM 683 C VAL A 44 -9.663 -5.756 5.630 1.00 0.00 C ATOM 684 O VAL A 44 -10.230 -5.098 4.757 1.00 0.00 O ATOM 685 CB VAL A 44 -7.862 -4.073 6.019 1.00 0.00 C ATOM 686 CG1 VAL A 44 -7.071 -3.297 7.062 1.00 0.00 C ATOM 687 CG2 VAL A 44 -6.930 -4.795 5.059 1.00 0.00 C ATOM 0 H VAL A 44 -7.213 -6.370 7.071 1.00 0.00 H new ATOM 0 HA VAL A 44 -9.470 -4.533 7.383 1.00 0.00 H new ATOM 0 HB VAL A 44 -8.456 -3.361 5.446 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -6.402 -2.596 6.564 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -7.758 -2.748 7.706 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -6.485 -3.991 7.665 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -6.262 -4.073 4.588 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -6.341 -5.530 5.607 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -7.517 -5.300 4.292 1.00 0.00 H new ATOM 697 N HIS A 45 -9.746 -7.081 5.707 1.00 0.00 N ATOM 698 CA HIS A 45 -10.525 -7.854 4.746 1.00 0.00 C ATOM 699 C HIS A 45 -9.996 -7.653 3.330 1.00 0.00 C ATOM 700 O HIS A 45 -10.766 -7.437 2.393 1.00 0.00 O ATOM 701 CB HIS A 45 -11.999 -7.456 4.814 1.00 0.00 C ATOM 702 CG HIS A 45 -12.558 -7.460 6.204 1.00 0.00 C ATOM 703 ND1 HIS A 45 -13.104 -8.581 6.793 1.00 0.00 N ATOM 704 CD2 HIS A 45 -12.650 -6.471 7.124 1.00 0.00 C ATOM 705 CE1 HIS A 45 -13.510 -8.281 8.013 1.00 0.00 C ATOM 706 NE2 HIS A 45 -13.246 -7.006 8.239 1.00 0.00 N ATOM 0 H HIS A 45 -9.284 -7.641 6.424 1.00 0.00 H new ATOM 0 HA HIS A 45 -10.429 -8.909 5.004 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -12.118 -6.460 4.386 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -12.580 -8.140 4.196 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -12.317 -5.451 7.003 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -13.978 -8.962 8.708 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -13.452 -6.502 9.101 1.00 0.00 H new ATOM 715 N LEU A 46 -8.678 -7.723 3.180 1.00 0.00 N ATOM 716 CA LEU A 46 -8.045 -7.548 1.877 1.00 0.00 C ATOM 717 C LEU A 46 -6.988 -8.620 1.636 1.00 0.00 C ATOM 718 O LEU A 46 -6.638 -9.375 2.543 1.00 0.00 O ATOM 719 CB LEU A 46 -7.412 -6.159 1.779 1.00 0.00 C ATOM 720 CG LEU A 46 -8.370 -4.974 1.900 1.00 0.00 C ATOM 721 CD1 LEU A 46 -7.596 -3.677 2.081 1.00 0.00 C ATOM 722 CD2 LEU A 46 -9.275 -4.891 0.679 1.00 0.00 C ATOM 0 H LEU A 46 -8.026 -7.900 3.945 1.00 0.00 H new ATOM 0 HA LEU A 46 -8.814 -7.645 1.111 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -6.656 -6.070 2.559 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -6.893 -6.085 0.823 1.00 0.00 H new ATOM 0 HG LEU A 46 -8.995 -5.126 2.780 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -8.295 -2.845 2.165 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -6.992 -3.737 2.987 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -6.945 -3.519 1.221 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -9.950 -4.041 0.783 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -8.667 -4.764 -0.217 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -9.857 -5.809 0.595 1.00 0.00 H new ATOM 734 N ARG A 47 -6.481 -8.679 0.409 1.00 0.00 N ATOM 735 CA ARG A 47 -5.462 -9.658 0.050 1.00 0.00 C ATOM 736 C ARG A 47 -4.063 -9.082 0.244 1.00 0.00 C ATOM 737 O ARG A 47 -3.774 -7.968 -0.192 1.00 0.00 O ATOM 738 CB ARG A 47 -5.644 -10.106 -1.402 1.00 0.00 C ATOM 739 CG ARG A 47 -6.646 -11.237 -1.569 1.00 0.00 C ATOM 740 CD ARG A 47 -6.353 -12.060 -2.814 1.00 0.00 C ATOM 741 NE ARG A 47 -5.271 -13.016 -2.596 1.00 0.00 N ATOM 742 CZ ARG A 47 -5.455 -14.235 -2.101 1.00 0.00 C ATOM 743 NH1 ARG A 47 -6.673 -14.644 -1.775 1.00 0.00 N ATOM 744 NH2 ARG A 47 -4.419 -15.047 -1.932 1.00 0.00 N ATOM 0 H ARG A 47 -6.759 -8.061 -0.353 1.00 0.00 H new ATOM 0 HA ARG A 47 -5.575 -10.521 0.706 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -5.968 -9.253 -1.999 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -4.680 -10.424 -1.799 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -6.619 -11.882 -0.690 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -7.654 -10.826 -1.632 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -7.254 -12.595 -3.115 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -6.088 -11.394 -3.635 1.00 0.00 H new ATOM 0 HE ARG A 47 -4.321 -12.732 -2.837 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -7.471 -14.022 -1.904 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -6.812 -15.580 -1.395 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -3.481 -14.735 -2.182 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -4.561 -15.983 -1.552 1.00 0.00 H new ATOM 758 N GLU A 48 -3.198 -9.850 0.901 1.00 0.00 N ATOM 759 CA GLU A 48 -1.830 -9.415 1.153 1.00 0.00 C ATOM 760 C GLU A 48 -1.266 -8.667 -0.051 1.00 0.00 C ATOM 761 O GLU A 48 -0.708 -7.578 0.087 1.00 0.00 O ATOM 762 CB GLU A 48 -0.942 -10.616 1.483 1.00 0.00 C ATOM 763 CG GLU A 48 0.251 -10.269 2.358 1.00 0.00 C ATOM 764 CD GLU A 48 1.474 -9.880 1.550 1.00 0.00 C ATOM 765 OE1 GLU A 48 1.437 -8.821 0.889 1.00 0.00 O ATOM 766 OE2 GLU A 48 2.468 -10.635 1.578 1.00 0.00 O ATOM 0 H GLU A 48 -3.421 -10.775 1.268 1.00 0.00 H new ATOM 0 HA GLU A 48 -1.843 -8.737 2.006 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -1.543 -11.374 1.986 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -0.584 -11.058 0.554 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -0.017 -9.448 3.022 1.00 0.00 H new ATOM 0 HG3 GLU A 48 0.494 -11.123 2.990 1.00 0.00 H new ATOM 773 N GLU A 49 -1.415 -9.259 -1.232 1.00 0.00 N ATOM 774 CA GLU A 49 -0.919 -8.650 -2.460 1.00 0.00 C ATOM 775 C GLU A 49 -1.363 -7.193 -2.562 1.00 0.00 C ATOM 776 O GLU A 49 -0.550 -6.300 -2.800 1.00 0.00 O ATOM 777 CB GLU A 49 -1.413 -9.432 -3.679 1.00 0.00 C ATOM 778 CG GLU A 49 -1.040 -8.791 -5.005 1.00 0.00 C ATOM 779 CD GLU A 49 -1.742 -9.437 -6.184 1.00 0.00 C ATOM 780 OE1 GLU A 49 -2.872 -9.012 -6.506 1.00 0.00 O ATOM 781 OE2 GLU A 49 -1.164 -10.367 -6.783 1.00 0.00 O ATOM 0 H GLU A 49 -1.875 -10.160 -1.364 1.00 0.00 H new ATOM 0 HA GLU A 49 0.170 -8.679 -2.436 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -1.002 -10.441 -3.644 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -2.497 -9.528 -3.624 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -1.290 -7.731 -4.975 1.00 0.00 H new ATOM 0 HG3 GLU A 49 0.039 -8.860 -5.147 1.00 0.00 H new ATOM 788 N LYS A 50 -2.658 -6.962 -2.381 1.00 0.00 N ATOM 789 CA LYS A 50 -3.212 -5.615 -2.452 1.00 0.00 C ATOM 790 C LYS A 50 -2.538 -4.695 -1.438 1.00 0.00 C ATOM 791 O LYS A 50 -2.163 -3.568 -1.761 1.00 0.00 O ATOM 792 CB LYS A 50 -4.722 -5.648 -2.201 1.00 0.00 C ATOM 793 CG LYS A 50 -5.484 -6.509 -3.193 1.00 0.00 C ATOM 794 CD LYS A 50 -5.933 -5.703 -4.401 1.00 0.00 C ATOM 795 CE LYS A 50 -6.150 -6.593 -5.615 1.00 0.00 C ATOM 796 NZ LYS A 50 -6.509 -5.802 -6.825 1.00 0.00 N ATOM 0 H LYS A 50 -3.344 -7.690 -2.184 1.00 0.00 H new ATOM 0 HA LYS A 50 -3.024 -5.225 -3.452 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -4.906 -6.020 -1.193 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -5.111 -4.631 -2.242 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -4.852 -7.335 -3.520 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -6.354 -6.947 -2.703 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -6.857 -5.176 -4.165 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -5.184 -4.945 -4.633 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -5.244 -7.167 -5.812 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -6.942 -7.311 -5.402 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -6.649 -6.444 -7.631 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -7.387 -5.274 -6.647 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -5.742 -5.134 -7.043 1.00 0.00 H new ATOM 810 N VAL A 51 -2.386 -5.185 -0.212 1.00 0.00 N ATOM 811 CA VAL A 51 -1.754 -4.408 0.848 1.00 0.00 C ATOM 812 C VAL A 51 -0.464 -3.759 0.360 1.00 0.00 C ATOM 813 O VAL A 51 -0.231 -2.572 0.589 1.00 0.00 O ATOM 814 CB VAL A 51 -1.442 -5.284 2.076 1.00 0.00 C ATOM 815 CG1 VAL A 51 -0.718 -4.473 3.141 1.00 0.00 C ATOM 816 CG2 VAL A 51 -2.720 -5.892 2.635 1.00 0.00 C ATOM 0 H VAL A 51 -2.692 -6.116 0.072 1.00 0.00 H new ATOM 0 HA VAL A 51 -2.462 -3.631 1.135 1.00 0.00 H new ATOM 0 HB VAL A 51 -0.786 -6.097 1.764 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -0.506 -5.109 4.001 1.00 0.00 H new ATOM 0 HG12 VAL A 51 0.218 -4.090 2.733 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -1.346 -3.639 3.453 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -2.481 -6.508 3.502 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -3.402 -5.095 2.933 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -3.194 -6.509 1.871 1.00 0.00 H new ATOM 826 N GLU A 52 0.369 -4.545 -0.314 1.00 0.00 N ATOM 827 CA GLU A 52 1.636 -4.045 -0.835 1.00 0.00 C ATOM 828 C GLU A 52 1.404 -2.964 -1.886 1.00 0.00 C ATOM 829 O GLU A 52 2.071 -1.929 -1.886 1.00 0.00 O ATOM 830 CB GLU A 52 2.453 -5.191 -1.437 1.00 0.00 C ATOM 831 CG GLU A 52 3.691 -4.728 -2.185 1.00 0.00 C ATOM 832 CD GLU A 52 4.853 -4.424 -1.259 1.00 0.00 C ATOM 833 OE1 GLU A 52 5.216 -5.308 -0.455 1.00 0.00 O ATOM 834 OE2 GLU A 52 5.398 -3.303 -1.337 1.00 0.00 O ATOM 0 H GLU A 52 0.190 -5.529 -0.512 1.00 0.00 H new ATOM 0 HA GLU A 52 2.193 -3.607 -0.006 1.00 0.00 H new ATOM 0 HB2 GLU A 52 2.754 -5.870 -0.639 1.00 0.00 H new ATOM 0 HB3 GLU A 52 1.819 -5.760 -2.117 1.00 0.00 H new ATOM 0 HG2 GLU A 52 3.990 -5.498 -2.896 1.00 0.00 H new ATOM 0 HG3 GLU A 52 3.449 -3.836 -2.763 1.00 0.00 H new ATOM 841 N VAL A 53 0.454 -3.212 -2.782 1.00 0.00 N ATOM 842 CA VAL A 53 0.133 -2.260 -3.839 1.00 0.00 C ATOM 843 C VAL A 53 -0.052 -0.855 -3.276 1.00 0.00 C ATOM 844 O VAL A 53 0.688 0.065 -3.622 1.00 0.00 O ATOM 845 CB VAL A 53 -1.145 -2.671 -4.594 1.00 0.00 C ATOM 846 CG1 VAL A 53 -1.500 -1.633 -5.648 1.00 0.00 C ATOM 847 CG2 VAL A 53 -0.973 -4.045 -5.224 1.00 0.00 C ATOM 0 H VAL A 53 -0.107 -4.064 -2.797 1.00 0.00 H new ATOM 0 HA VAL A 53 0.973 -2.262 -4.533 1.00 0.00 H new ATOM 0 HB VAL A 53 -1.967 -2.724 -3.880 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -2.406 -1.941 -6.171 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -1.668 -0.669 -5.167 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -0.681 -1.544 -6.362 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -1.886 -4.319 -5.753 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -0.139 -4.022 -5.926 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -0.771 -4.780 -4.445 1.00 0.00 H new ATOM 857 N TRP A 54 -1.043 -0.699 -2.406 1.00 0.00 N ATOM 858 CA TRP A 54 -1.325 0.595 -1.794 1.00 0.00 C ATOM 859 C TRP A 54 -0.041 1.262 -1.315 1.00 0.00 C ATOM 860 O TRP A 54 0.241 2.409 -1.662 1.00 0.00 O ATOM 861 CB TRP A 54 -2.295 0.428 -0.623 1.00 0.00 C ATOM 862 CG TRP A 54 -2.805 1.730 -0.084 1.00 0.00 C ATOM 863 CD1 TRP A 54 -3.947 2.380 -0.456 1.00 0.00 C ATOM 864 CD2 TRP A 54 -2.189 2.540 0.923 1.00 0.00 C ATOM 865 NE1 TRP A 54 -4.078 3.546 0.259 1.00 0.00 N ATOM 866 CE2 TRP A 54 -3.014 3.667 1.113 1.00 0.00 C ATOM 867 CE3 TRP A 54 -1.024 2.423 1.685 1.00 0.00 C ATOM 868 CZ2 TRP A 54 -2.707 4.667 2.031 1.00 0.00 C ATOM 869 CZ3 TRP A 54 -0.720 3.417 2.596 1.00 0.00 C ATOM 870 CH2 TRP A 54 -1.559 4.527 2.763 1.00 0.00 C ATOM 0 H TRP A 54 -1.664 -1.451 -2.108 1.00 0.00 H new ATOM 0 HA TRP A 54 -1.784 1.233 -2.549 1.00 0.00 H new ATOM 0 HB2 TRP A 54 -3.141 -0.180 -0.945 1.00 0.00 H new ATOM 0 HB3 TRP A 54 -1.796 -0.118 0.178 1.00 0.00 H new ATOM 0 HD1 TRP A 54 -4.644 2.029 -1.202 1.00 0.00 H new ATOM 0 HE1 TRP A 54 -4.844 4.214 0.168 1.00 0.00 H new ATOM 0 HE3 TRP A 54 -0.372 1.570 1.564 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 -3.352 5.523 2.161 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 0.179 3.337 3.189 1.00 0.00 H new ATOM 0 HH2 TRP A 54 -1.295 5.287 3.483 1.00 0.00 H new ATOM 881 N PHE A 55 0.736 0.537 -0.517 1.00 0.00 N ATOM 882 CA PHE A 55 1.991 1.060 0.010 1.00 0.00 C ATOM 883 C PHE A 55 2.841 1.660 -1.106 1.00 0.00 C ATOM 884 O PHE A 55 3.444 2.721 -0.941 1.00 0.00 O ATOM 885 CB PHE A 55 2.770 -0.048 0.722 1.00 0.00 C ATOM 886 CG PHE A 55 2.432 -0.178 2.179 1.00 0.00 C ATOM 887 CD1 PHE A 55 1.180 -0.620 2.576 1.00 0.00 C ATOM 888 CD2 PHE A 55 3.365 0.141 3.152 1.00 0.00 C ATOM 889 CE1 PHE A 55 0.865 -0.742 3.916 1.00 0.00 C ATOM 890 CE2 PHE A 55 3.056 0.021 4.494 1.00 0.00 C ATOM 891 CZ PHE A 55 1.804 -0.420 4.876 1.00 0.00 C ATOM 0 H PHE A 55 0.518 -0.415 -0.221 1.00 0.00 H new ATOM 0 HA PHE A 55 1.756 1.847 0.726 1.00 0.00 H new ATOM 0 HB2 PHE A 55 2.571 -0.998 0.225 1.00 0.00 H new ATOM 0 HB3 PHE A 55 3.838 0.147 0.621 1.00 0.00 H new ATOM 0 HD1 PHE A 55 0.442 -0.872 1.829 1.00 0.00 H new ATOM 0 HD2 PHE A 55 4.345 0.487 2.859 1.00 0.00 H new ATOM 0 HE1 PHE A 55 -0.114 -1.089 4.212 1.00 0.00 H new ATOM 0 HE2 PHE A 55 3.793 0.272 5.243 1.00 0.00 H new ATOM 0 HZ PHE A 55 1.560 -0.513 5.924 1.00 0.00 H new ATOM 901 N LYS A 56 2.886 0.973 -2.242 1.00 0.00 N ATOM 902 CA LYS A 56 3.661 1.436 -3.387 1.00 0.00 C ATOM 903 C LYS A 56 3.048 2.699 -3.984 1.00 0.00 C ATOM 904 O LYS A 56 3.757 3.651 -4.307 1.00 0.00 O ATOM 905 CB LYS A 56 3.739 0.341 -4.453 1.00 0.00 C ATOM 906 CG LYS A 56 4.713 -0.774 -4.110 1.00 0.00 C ATOM 907 CD LYS A 56 4.276 -2.100 -4.709 1.00 0.00 C ATOM 908 CE LYS A 56 4.777 -2.258 -6.137 1.00 0.00 C ATOM 909 NZ LYS A 56 3.914 -1.534 -7.111 1.00 0.00 N ATOM 0 H LYS A 56 2.394 0.092 -2.395 1.00 0.00 H new ATOM 0 HA LYS A 56 4.668 1.670 -3.042 1.00 0.00 H new ATOM 0 HB2 LYS A 56 2.747 -0.086 -4.596 1.00 0.00 H new ATOM 0 HB3 LYS A 56 4.033 0.790 -5.402 1.00 0.00 H new ATOM 0 HG2 LYS A 56 5.706 -0.517 -4.479 1.00 0.00 H new ATOM 0 HG3 LYS A 56 4.790 -0.871 -3.027 1.00 0.00 H new ATOM 0 HD2 LYS A 56 4.654 -2.919 -4.097 1.00 0.00 H new ATOM 0 HD3 LYS A 56 3.188 -2.166 -4.694 1.00 0.00 H new ATOM 0 HE2 LYS A 56 5.798 -1.883 -6.207 1.00 0.00 H new ATOM 0 HE3 LYS A 56 4.808 -3.316 -6.396 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 4.065 -1.922 -8.064 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 2.916 -1.650 -6.844 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 4.158 -0.523 -7.107 1.00 0.00 H new ATOM 923 N ASN A 57 1.727 2.699 -4.126 1.00 0.00 N ATOM 924 CA ASN A 57 1.019 3.846 -4.684 1.00 0.00 C ATOM 925 C ASN A 57 1.140 5.059 -3.767 1.00 0.00 C ATOM 926 O ASN A 57 1.107 6.201 -4.224 1.00 0.00 O ATOM 927 CB ASN A 57 -0.456 3.503 -4.903 1.00 0.00 C ATOM 928 CG ASN A 57 -0.710 2.883 -6.263 1.00 0.00 C ATOM 929 OD1 ASN A 57 -0.224 3.374 -7.282 1.00 0.00 O ATOM 930 ND2 ASN A 57 -1.475 1.798 -6.285 1.00 0.00 N ATOM 0 H ASN A 57 1.125 1.919 -3.863 1.00 0.00 H new ATOM 0 HA ASN A 57 1.475 4.092 -5.643 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -0.785 2.814 -4.125 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -1.055 4.408 -4.802 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -1.681 1.337 -7.171 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -1.857 1.425 -5.416 1.00 0.00 H new ATOM 937 N ARG A 58 1.281 4.802 -2.470 1.00 0.00 N ATOM 938 CA ARG A 58 1.407 5.872 -1.488 1.00 0.00 C ATOM 939 C ARG A 58 2.811 6.468 -1.510 1.00 0.00 C ATOM 940 O ARG A 58 2.982 7.674 -1.684 1.00 0.00 O ATOM 941 CB ARG A 58 1.085 5.348 -0.087 1.00 0.00 C ATOM 942 CG ARG A 58 1.598 6.242 1.030 1.00 0.00 C ATOM 943 CD ARG A 58 0.938 7.611 0.996 1.00 0.00 C ATOM 944 NE ARG A 58 1.421 8.479 2.066 1.00 0.00 N ATOM 945 CZ ARG A 58 0.776 9.564 2.480 1.00 0.00 C ATOM 946 NH1 ARG A 58 -0.373 9.912 1.917 1.00 0.00 N ATOM 947 NH2 ARG A 58 1.280 10.303 3.460 1.00 0.00 N ATOM 0 H ARG A 58 1.311 3.862 -2.075 1.00 0.00 H new ATOM 0 HA ARG A 58 0.695 6.655 -1.748 1.00 0.00 H new ATOM 0 HB2 ARG A 58 0.005 5.240 0.012 1.00 0.00 H new ATOM 0 HB3 ARG A 58 1.516 4.354 0.028 1.00 0.00 H new ATOM 0 HG2 ARG A 58 1.407 5.769 1.993 1.00 0.00 H new ATOM 0 HG3 ARG A 58 2.678 6.355 0.939 1.00 0.00 H new ATOM 0 HD2 ARG A 58 1.131 8.082 0.032 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -0.142 7.495 1.084 1.00 0.00 H new ATOM 0 HE ARG A 58 2.302 8.239 2.521 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -0.764 9.346 1.164 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -0.866 10.746 2.237 1.00 0.00 H new ATOM 0 HH21 ARG A 58 2.163 10.038 3.896 1.00 0.00 H new ATOM 0 HH22 ARG A 58 0.784 11.136 3.777 1.00 0.00 H new