USER MOD reduce.3.24.130724 H: found=0, std=0, add=381, rem=0, adj=8 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 -131:sc= -0.797 USER MOD Single : A 18 GLN : amide:sc= 0.377 K(o=0.38,f=-5.1!) USER MOD Single : A 24 ASN : amide:sc= -0.588 K(o=-0.59,f=-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+ -165:sc= 0.244 (180deg=0.179) 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= -0.188 K(o=-0.19,f=-2.2!) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 HIS :FLIP no HD1:sc= -0.124 F(o=-0.63,f=-0.12) USER MOD Single : A 50 LYS NZ :NH3+ -161:sc= -0.0295 (180deg=-0.332) USER MOD Single : A 56 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.0888) USER MOD Single : A 57 ASN : amide:sc= 0.00557 X(o=0.0056,f=0) USER MOD ----------------------------------------------------------------- ATOM 189 N PHE A 14 -11.003 1.665 -1.708 1.00 0.00 N ATOM 190 CA PHE A 14 -11.037 1.015 -0.403 1.00 0.00 C ATOM 191 C PHE A 14 -11.929 1.786 0.565 1.00 0.00 C ATOM 192 O PHE A 14 -12.263 2.948 0.330 1.00 0.00 O ATOM 193 CB PHE A 14 -9.624 0.898 0.170 1.00 0.00 C ATOM 194 CG PHE A 14 -8.691 0.096 -0.692 1.00 0.00 C ATOM 195 CD1 PHE A 14 -8.871 -1.269 -0.846 1.00 0.00 C ATOM 196 CD2 PHE A 14 -7.635 0.708 -1.349 1.00 0.00 C ATOM 197 CE1 PHE A 14 -8.015 -2.010 -1.639 1.00 0.00 C ATOM 198 CE2 PHE A 14 -6.777 -0.028 -2.144 1.00 0.00 C ATOM 199 CZ PHE A 14 -6.966 -1.388 -2.288 1.00 0.00 C ATOM 0 HA PHE A 14 -11.451 0.015 -0.534 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -9.212 1.898 0.305 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -9.678 0.439 1.157 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -9.690 -1.760 -0.341 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -7.481 1.771 -1.238 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -8.166 -3.074 -1.751 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -5.959 0.461 -2.652 1.00 0.00 H new ATOM 0 HZ PHE A 14 -6.295 -1.965 -2.907 1.00 0.00 H new ATOM 209 N THR A 15 -12.314 1.130 1.656 1.00 0.00 N ATOM 210 CA THR A 15 -13.168 1.752 2.660 1.00 0.00 C ATOM 211 C THR A 15 -12.343 2.533 3.677 1.00 0.00 C ATOM 212 O THR A 15 -11.147 2.288 3.840 1.00 0.00 O ATOM 213 CB THR A 15 -14.018 0.703 3.402 1.00 0.00 C ATOM 214 OG1 THR A 15 -13.166 -0.208 4.107 1.00 0.00 O ATOM 215 CG2 THR A 15 -14.898 -0.067 2.429 1.00 0.00 C ATOM 0 H THR A 15 -12.048 0.168 1.866 1.00 0.00 H new ATOM 0 HA THR A 15 -13.830 2.437 2.131 1.00 0.00 H new ATOM 0 HB THR A 15 -14.660 1.224 4.113 1.00 0.00 H new ATOM 0 HG1 THR A 15 -13.438 -1.129 3.911 1.00 0.00 H new ATOM 0 HG21 THR A 15 -15.489 -0.802 2.976 1.00 0.00 H new ATOM 0 HG22 THR A 15 -15.565 0.625 1.916 1.00 0.00 H new ATOM 0 HG23 THR A 15 -14.272 -0.577 1.697 1.00 0.00 H new ATOM 223 N ASP A 16 -12.988 3.472 4.359 1.00 0.00 N ATOM 224 CA ASP A 16 -12.314 4.288 5.363 1.00 0.00 C ATOM 225 C ASP A 16 -11.464 3.421 6.287 1.00 0.00 C ATOM 226 O ASP A 16 -10.297 3.720 6.533 1.00 0.00 O ATOM 227 CB ASP A 16 -13.337 5.077 6.181 1.00 0.00 C ATOM 228 CG ASP A 16 -14.545 4.242 6.558 1.00 0.00 C ATOM 229 OD1 ASP A 16 -15.507 4.196 5.762 1.00 0.00 O ATOM 230 OD2 ASP A 16 -14.528 3.633 7.648 1.00 0.00 O ATOM 0 H ASP A 16 -13.977 3.688 4.235 1.00 0.00 H new ATOM 0 HA ASP A 16 -11.658 4.988 4.846 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -12.862 5.453 7.087 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -13.663 5.945 5.609 1.00 0.00 H new ATOM 235 N GLU A 17 -12.060 2.347 6.795 1.00 0.00 N ATOM 236 CA GLU A 17 -11.358 1.438 7.693 1.00 0.00 C ATOM 237 C GLU A 17 -10.114 0.862 7.022 1.00 0.00 C ATOM 238 O GLU A 17 -9.009 0.956 7.555 1.00 0.00 O ATOM 239 CB GLU A 17 -12.285 0.303 8.134 1.00 0.00 C ATOM 240 CG GLU A 17 -11.714 -0.548 9.256 1.00 0.00 C ATOM 241 CD GLU A 17 -12.756 -1.445 9.895 1.00 0.00 C ATOM 242 OE1 GLU A 17 -13.903 -0.986 10.079 1.00 0.00 O ATOM 243 OE2 GLU A 17 -12.424 -2.607 10.211 1.00 0.00 O ATOM 0 H GLU A 17 -13.026 2.085 6.600 1.00 0.00 H new ATOM 0 HA GLU A 17 -11.047 2.005 8.571 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -13.235 0.727 8.458 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -12.497 -0.336 7.277 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -10.902 -1.161 8.865 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -11.284 0.102 10.017 1.00 0.00 H new ATOM 250 N GLN A 18 -10.305 0.265 5.850 1.00 0.00 N ATOM 251 CA GLN A 18 -9.200 -0.327 5.106 1.00 0.00 C ATOM 252 C GLN A 18 -8.068 0.678 4.921 1.00 0.00 C ATOM 253 O GLN A 18 -6.900 0.364 5.156 1.00 0.00 O ATOM 254 CB GLN A 18 -9.683 -0.826 3.743 1.00 0.00 C ATOM 255 CG GLN A 18 -10.648 -1.997 3.831 1.00 0.00 C ATOM 256 CD GLN A 18 -11.136 -2.455 2.471 1.00 0.00 C ATOM 257 OE1 GLN A 18 -11.063 -1.714 1.491 1.00 0.00 O ATOM 258 NE2 GLN A 18 -11.636 -3.684 2.404 1.00 0.00 N ATOM 0 H GLN A 18 -11.214 0.179 5.396 1.00 0.00 H new ATOM 0 HA GLN A 18 -8.821 -1.172 5.680 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -10.169 -0.005 3.216 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -8.820 -1.121 3.147 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -10.158 -2.829 4.336 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -11.504 -1.712 4.443 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -11.677 -4.264 3.242 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -11.979 -4.047 1.515 1.00 0.00 H new ATOM 267 N LEU A 19 -8.420 1.887 4.497 1.00 0.00 N ATOM 268 CA LEU A 19 -7.433 2.939 4.279 1.00 0.00 C ATOM 269 C LEU A 19 -6.724 3.298 5.581 1.00 0.00 C ATOM 270 O LEU A 19 -5.499 3.407 5.621 1.00 0.00 O ATOM 271 CB LEU A 19 -8.105 4.181 3.692 1.00 0.00 C ATOM 272 CG LEU A 19 -8.486 4.102 2.213 1.00 0.00 C ATOM 273 CD1 LEU A 19 -9.318 5.310 1.811 1.00 0.00 C ATOM 274 CD2 LEU A 19 -7.240 3.998 1.346 1.00 0.00 C ATOM 0 H LEU A 19 -9.381 2.163 4.297 1.00 0.00 H new ATOM 0 HA LEU A 19 -6.691 2.567 3.573 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -9.007 4.388 4.268 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -7.436 5.031 3.829 1.00 0.00 H new ATOM 0 HG LEU A 19 -9.087 3.205 2.060 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -9.580 5.237 0.755 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -10.229 5.340 2.409 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -8.743 6.220 1.980 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -7.530 3.943 0.297 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -6.613 4.876 1.503 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -6.683 3.101 1.616 1.00 0.00 H new ATOM 286 N GLU A 20 -7.503 3.478 6.643 1.00 0.00 N ATOM 287 CA GLU A 20 -6.948 3.823 7.947 1.00 0.00 C ATOM 288 C GLU A 20 -5.779 2.908 8.300 1.00 0.00 C ATOM 289 O GLU A 20 -4.656 3.369 8.502 1.00 0.00 O ATOM 290 CB GLU A 20 -8.028 3.729 9.027 1.00 0.00 C ATOM 291 CG GLU A 20 -7.576 4.239 10.385 1.00 0.00 C ATOM 292 CD GLU A 20 -8.731 4.722 11.240 1.00 0.00 C ATOM 293 OE1 GLU A 20 -9.406 5.691 10.834 1.00 0.00 O ATOM 294 OE2 GLU A 20 -8.960 4.131 12.316 1.00 0.00 O ATOM 0 H GLU A 20 -8.519 3.391 6.626 1.00 0.00 H new ATOM 0 HA GLU A 20 -6.582 4.849 7.898 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -8.901 4.298 8.707 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -8.343 2.690 9.125 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -7.048 3.443 10.910 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -6.866 5.054 10.245 1.00 0.00 H new ATOM 301 N ALA A 21 -6.053 1.610 8.373 1.00 0.00 N ATOM 302 CA ALA A 21 -5.024 0.630 8.700 1.00 0.00 C ATOM 303 C ALA A 21 -3.801 0.798 7.806 1.00 0.00 C ATOM 304 O ALA A 21 -2.685 0.986 8.291 1.00 0.00 O ATOM 305 CB ALA A 21 -5.582 -0.781 8.577 1.00 0.00 C ATOM 0 H ALA A 21 -6.978 1.212 8.210 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.712 0.797 9.731 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.804 -1.503 8.824 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.420 -0.902 9.263 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.923 -0.950 7.555 1.00 0.00 H new ATOM 311 N LEU A 22 -4.017 0.728 6.497 1.00 0.00 N ATOM 312 CA LEU A 22 -2.932 0.872 5.533 1.00 0.00 C ATOM 313 C LEU A 22 -2.077 2.094 5.854 1.00 0.00 C ATOM 314 O LEU A 22 -0.864 1.986 6.027 1.00 0.00 O ATOM 315 CB LEU A 22 -3.494 0.986 4.115 1.00 0.00 C ATOM 316 CG LEU A 22 -4.258 -0.233 3.596 1.00 0.00 C ATOM 317 CD1 LEU A 22 -4.917 0.080 2.261 1.00 0.00 C ATOM 318 CD2 LEU A 22 -3.327 -1.430 3.465 1.00 0.00 C ATOM 0 H LEU A 22 -4.934 0.572 6.079 1.00 0.00 H new ATOM 0 HA LEU A 22 -2.303 -0.016 5.597 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -4.158 1.849 4.077 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -2.668 1.189 3.433 1.00 0.00 H new ATOM 0 HG LEU A 22 -5.039 -0.482 4.315 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -5.456 -0.799 1.907 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -5.615 0.908 2.385 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -4.153 0.355 1.534 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -3.888 -2.288 3.095 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -2.524 -1.192 2.767 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -2.901 -1.668 4.440 1.00 0.00 H new ATOM 330 N GLU A 23 -2.720 3.255 5.933 1.00 0.00 N ATOM 331 CA GLU A 23 -2.018 4.497 6.235 1.00 0.00 C ATOM 332 C GLU A 23 -1.357 4.428 7.608 1.00 0.00 C ATOM 333 O GLU A 23 -0.298 5.015 7.829 1.00 0.00 O ATOM 334 CB GLU A 23 -2.986 5.681 6.181 1.00 0.00 C ATOM 335 CG GLU A 23 -3.200 6.228 4.780 1.00 0.00 C ATOM 336 CD GLU A 23 -4.288 7.283 4.726 1.00 0.00 C ATOM 337 OE1 GLU A 23 -5.359 7.063 5.330 1.00 0.00 O ATOM 338 OE2 GLU A 23 -4.068 8.329 4.080 1.00 0.00 O ATOM 0 H GLU A 23 -3.725 3.361 5.792 1.00 0.00 H new ATOM 0 HA GLU A 23 -1.241 4.638 5.484 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -3.947 5.373 6.592 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -2.607 6.479 6.820 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -2.266 6.655 4.414 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -3.460 5.409 4.110 1.00 0.00 H new ATOM 345 N ASN A 24 -1.990 3.707 8.528 1.00 0.00 N ATOM 346 CA ASN A 24 -1.464 3.563 9.881 1.00 0.00 C ATOM 347 C ASN A 24 -0.176 2.746 9.879 1.00 0.00 C ATOM 348 O ASN A 24 0.688 2.926 10.739 1.00 0.00 O ATOM 349 CB ASN A 24 -2.503 2.896 10.785 1.00 0.00 C ATOM 350 CG ASN A 24 -3.582 3.861 11.236 1.00 0.00 C ATOM 351 OD1 ASN A 24 -3.442 5.076 11.093 1.00 0.00 O ATOM 352 ND2 ASN A 24 -4.665 3.324 11.785 1.00 0.00 N ATOM 0 H ASN A 24 -2.867 3.214 8.362 1.00 0.00 H new ATOM 0 HA ASN A 24 -1.242 4.558 10.266 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -2.963 2.064 10.252 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -2.005 2.478 11.660 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -5.424 3.924 12.108 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -4.738 2.311 11.883 1.00 0.00 H new ATOM 359 N LEU A 25 -0.052 1.848 8.907 1.00 0.00 N ATOM 360 CA LEU A 25 1.131 1.003 8.792 1.00 0.00 C ATOM 361 C LEU A 25 2.213 1.691 7.966 1.00 0.00 C ATOM 362 O LEU A 25 3.374 1.754 8.372 1.00 0.00 O ATOM 363 CB LEU A 25 0.764 -0.339 8.157 1.00 0.00 C ATOM 364 CG LEU A 25 1.920 -1.314 7.933 1.00 0.00 C ATOM 365 CD1 LEU A 25 2.546 -1.715 9.260 1.00 0.00 C ATOM 366 CD2 LEU A 25 1.442 -2.543 7.174 1.00 0.00 C ATOM 0 H LEU A 25 -0.757 1.687 8.187 1.00 0.00 H new ATOM 0 HA LEU A 25 1.521 0.828 9.795 1.00 0.00 H new ATOM 0 HB2 LEU A 25 0.021 -0.826 8.789 1.00 0.00 H new ATOM 0 HB3 LEU A 25 0.287 -0.145 7.196 1.00 0.00 H new ATOM 0 HG LEU A 25 2.680 -0.814 7.333 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.367 -2.409 9.080 1.00 0.00 H new ATOM 0 HD12 LEU A 25 2.926 -0.827 9.766 1.00 0.00 H new ATOM 0 HD13 LEU A 25 1.795 -2.196 9.886 1.00 0.00 H new ATOM 0 HD21 LEU A 25 2.278 -3.226 7.024 1.00 0.00 H new ATOM 0 HD22 LEU A 25 0.663 -3.045 7.748 1.00 0.00 H new ATOM 0 HD23 LEU A 25 1.042 -2.240 6.206 1.00 0.00 H new ATOM 378 N PHE A 26 1.824 2.207 6.804 1.00 0.00 N ATOM 379 CA PHE A 26 2.760 2.892 5.921 1.00 0.00 C ATOM 380 C PHE A 26 3.360 4.116 6.607 1.00 0.00 C ATOM 381 O PHE A 26 4.471 4.537 6.286 1.00 0.00 O ATOM 382 CB PHE A 26 2.060 3.311 4.627 1.00 0.00 C ATOM 383 CG PHE A 26 2.902 4.188 3.745 1.00 0.00 C ATOM 384 CD1 PHE A 26 3.747 3.633 2.797 1.00 0.00 C ATOM 385 CD2 PHE A 26 2.850 5.567 3.865 1.00 0.00 C ATOM 386 CE1 PHE A 26 4.524 4.438 1.986 1.00 0.00 C ATOM 387 CE2 PHE A 26 3.624 6.377 3.055 1.00 0.00 C ATOM 388 CZ PHE A 26 4.462 5.811 2.114 1.00 0.00 C ATOM 0 H PHE A 26 0.867 2.163 6.453 1.00 0.00 H new ATOM 0 HA PHE A 26 3.567 2.200 5.682 1.00 0.00 H new ATOM 0 HB2 PHE A 26 1.776 2.417 4.072 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.139 3.838 4.876 1.00 0.00 H new ATOM 0 HD1 PHE A 26 3.799 2.559 2.691 1.00 0.00 H new ATOM 0 HD2 PHE A 26 2.197 6.015 4.600 1.00 0.00 H new ATOM 0 HE1 PHE A 26 5.180 3.993 1.252 1.00 0.00 H new ATOM 0 HE2 PHE A 26 3.574 7.451 3.158 1.00 0.00 H new ATOM 0 HZ PHE A 26 5.067 6.441 1.480 1.00 0.00 H new ATOM 398 N GLN A 27 2.616 4.681 7.551 1.00 0.00 N ATOM 399 CA GLN A 27 3.073 5.857 8.282 1.00 0.00 C ATOM 400 C GLN A 27 4.177 5.490 9.269 1.00 0.00 C ATOM 401 O GLN A 27 5.188 6.183 9.368 1.00 0.00 O ATOM 402 CB GLN A 27 1.905 6.509 9.024 1.00 0.00 C ATOM 403 CG GLN A 27 0.994 7.329 8.125 1.00 0.00 C ATOM 404 CD GLN A 27 1.542 8.715 7.848 1.00 0.00 C ATOM 405 OE1 GLN A 27 1.666 9.539 8.755 1.00 0.00 O ATOM 406 NE2 GLN A 27 1.874 8.981 6.590 1.00 0.00 N ATOM 0 H GLN A 27 1.694 4.344 7.828 1.00 0.00 H new ATOM 0 HA GLN A 27 3.477 6.567 7.561 1.00 0.00 H new ATOM 0 HB2 GLN A 27 1.316 5.732 9.512 1.00 0.00 H new ATOM 0 HB3 GLN A 27 2.299 7.152 9.811 1.00 0.00 H new ATOM 0 HG2 GLN A 27 0.852 6.803 7.181 1.00 0.00 H new ATOM 0 HG3 GLN A 27 0.013 7.417 8.591 1.00 0.00 H new ATOM 0 HE21 GLN A 27 1.755 8.269 5.870 1.00 0.00 H new ATOM 0 HE22 GLN A 27 2.248 9.898 6.344 1.00 0.00 H new ATOM 415 N GLU A 28 3.974 4.396 9.996 1.00 0.00 N ATOM 416 CA GLU A 28 4.952 3.939 10.976 1.00 0.00 C ATOM 417 C GLU A 28 6.158 3.306 10.286 1.00 0.00 C ATOM 418 O GLU A 28 7.303 3.543 10.672 1.00 0.00 O ATOM 419 CB GLU A 28 4.313 2.932 11.935 1.00 0.00 C ATOM 420 CG GLU A 28 3.636 1.767 11.233 1.00 0.00 C ATOM 421 CD GLU A 28 3.078 0.745 12.204 1.00 0.00 C ATOM 422 OE1 GLU A 28 3.855 -0.111 12.677 1.00 0.00 O ATOM 423 OE2 GLU A 28 1.864 0.803 12.493 1.00 0.00 O ATOM 0 H GLU A 28 3.142 3.810 9.925 1.00 0.00 H new ATOM 0 HA GLU A 28 5.293 4.805 11.544 1.00 0.00 H new ATOM 0 HB2 GLU A 28 5.080 2.545 12.606 1.00 0.00 H new ATOM 0 HB3 GLU A 28 3.579 3.448 12.554 1.00 0.00 H new ATOM 0 HG2 GLU A 28 2.829 2.145 10.606 1.00 0.00 H new ATOM 0 HG3 GLU A 28 4.353 1.280 10.571 1.00 0.00 H new ATOM 430 N THR A 29 5.892 2.500 9.263 1.00 0.00 N ATOM 431 CA THR A 29 6.953 1.832 8.521 1.00 0.00 C ATOM 432 C THR A 29 6.646 1.804 7.028 1.00 0.00 C ATOM 433 O THR A 29 5.621 1.270 6.604 1.00 0.00 O ATOM 434 CB THR A 29 7.163 0.388 9.017 1.00 0.00 C ATOM 435 OG1 THR A 29 8.321 -0.180 8.396 1.00 0.00 O ATOM 436 CG2 THR A 29 5.945 -0.471 8.713 1.00 0.00 C ATOM 0 H THR A 29 4.950 2.294 8.930 1.00 0.00 H new ATOM 0 HA THR A 29 7.865 2.403 8.691 1.00 0.00 H new ATOM 0 HB THR A 29 7.308 0.416 10.097 1.00 0.00 H new ATOM 0 HG1 THR A 29 8.448 -1.097 8.718 1.00 0.00 H new ATOM 0 HG21 THR A 29 6.117 -1.486 9.072 1.00 0.00 H new ATOM 0 HG22 THR A 29 5.071 -0.052 9.212 1.00 0.00 H new ATOM 0 HG23 THR A 29 5.774 -0.491 7.637 1.00 0.00 H new ATOM 444 N LYS A 30 7.541 2.382 6.234 1.00 0.00 N ATOM 445 CA LYS A 30 7.368 2.423 4.787 1.00 0.00 C ATOM 446 C LYS A 30 7.243 1.014 4.214 1.00 0.00 C ATOM 447 O LYS A 30 6.384 0.750 3.373 1.00 0.00 O ATOM 448 CB LYS A 30 8.545 3.149 4.132 1.00 0.00 C ATOM 449 CG LYS A 30 8.477 4.660 4.265 1.00 0.00 C ATOM 450 CD LYS A 30 9.309 5.352 3.199 1.00 0.00 C ATOM 451 CE LYS A 30 8.804 6.760 2.923 1.00 0.00 C ATOM 452 NZ LYS A 30 7.774 6.779 1.848 1.00 0.00 N ATOM 0 H LYS A 30 8.394 2.829 6.569 1.00 0.00 H new ATOM 0 HA LYS A 30 6.448 2.967 4.571 1.00 0.00 H new ATOM 0 HB2 LYS A 30 9.474 2.795 4.579 1.00 0.00 H new ATOM 0 HB3 LYS A 30 8.580 2.887 3.075 1.00 0.00 H new ATOM 0 HG2 LYS A 30 7.440 4.987 4.187 1.00 0.00 H new ATOM 0 HG3 LYS A 30 8.831 4.955 5.253 1.00 0.00 H new ATOM 0 HD2 LYS A 30 10.350 5.394 3.519 1.00 0.00 H new ATOM 0 HD3 LYS A 30 9.282 4.768 2.279 1.00 0.00 H new ATOM 0 HE2 LYS A 30 8.383 7.180 3.836 1.00 0.00 H new ATOM 0 HE3 LYS A 30 9.641 7.396 2.635 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 7.640 7.754 1.513 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 8.087 6.181 1.057 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 6.875 6.415 2.223 1.00 0.00 H new ATOM 466 N TYR A 31 8.104 0.115 4.676 1.00 0.00 N ATOM 467 CA TYR A 31 8.091 -1.266 4.209 1.00 0.00 C ATOM 468 C TYR A 31 7.848 -2.231 5.366 1.00 0.00 C ATOM 469 O TYR A 31 8.745 -2.535 6.153 1.00 0.00 O ATOM 470 CB TYR A 31 9.412 -1.605 3.516 1.00 0.00 C ATOM 471 CG TYR A 31 9.519 -1.054 2.113 1.00 0.00 C ATOM 472 CD1 TYR A 31 9.398 0.309 1.869 1.00 0.00 C ATOM 473 CD2 TYR A 31 9.741 -1.895 1.030 1.00 0.00 C ATOM 474 CE1 TYR A 31 9.494 0.817 0.588 1.00 0.00 C ATOM 475 CE2 TYR A 31 9.840 -1.396 -0.255 1.00 0.00 C ATOM 476 CZ TYR A 31 9.715 -0.039 -0.470 1.00 0.00 C ATOM 477 OH TYR A 31 9.813 0.463 -1.748 1.00 0.00 O ATOM 0 H TYR A 31 8.820 0.318 5.374 1.00 0.00 H new ATOM 0 HA TYR A 31 7.275 -1.373 3.494 1.00 0.00 H new ATOM 0 HB2 TYR A 31 10.236 -1.216 4.114 1.00 0.00 H new ATOM 0 HB3 TYR A 31 9.527 -2.688 3.481 1.00 0.00 H new ATOM 0 HD1 TYR A 31 9.226 0.983 2.695 1.00 0.00 H new ATOM 0 HD2 TYR A 31 9.838 -2.958 1.195 1.00 0.00 H new ATOM 0 HE1 TYR A 31 9.396 1.879 0.416 1.00 0.00 H new ATOM 0 HE2 TYR A 31 10.014 -2.064 -1.086 1.00 0.00 H new ATOM 0 HH TYR A 31 9.970 -0.272 -2.377 1.00 0.00 H new ATOM 487 N PRO A 32 6.605 -2.724 5.473 1.00 0.00 N ATOM 488 CA PRO A 32 6.214 -3.662 6.529 1.00 0.00 C ATOM 489 C PRO A 32 6.850 -5.037 6.348 1.00 0.00 C ATOM 490 O PRO A 32 7.680 -5.235 5.461 1.00 0.00 O ATOM 491 CB PRO A 32 4.694 -3.753 6.378 1.00 0.00 C ATOM 492 CG PRO A 32 4.434 -3.408 4.952 1.00 0.00 C ATOM 493 CD PRO A 32 5.487 -2.405 4.570 1.00 0.00 C ATOM 0 HA PRO A 32 6.539 -3.325 7.513 1.00 0.00 H new ATOM 0 HB2 PRO A 32 4.332 -4.753 6.616 1.00 0.00 H new ATOM 0 HB3 PRO A 32 4.187 -3.062 7.051 1.00 0.00 H new ATOM 0 HG2 PRO A 32 4.491 -4.294 4.320 1.00 0.00 H new ATOM 0 HG3 PRO A 32 3.435 -2.991 4.827 1.00 0.00 H new ATOM 0 HD2 PRO A 32 5.775 -2.504 3.523 1.00 0.00 H new ATOM 0 HD3 PRO A 32 5.137 -1.382 4.709 1.00 0.00 H new ATOM 501 N ASP A 33 6.455 -5.982 7.194 1.00 0.00 N ATOM 502 CA ASP A 33 6.985 -7.338 7.127 1.00 0.00 C ATOM 503 C ASP A 33 5.932 -8.308 6.600 1.00 0.00 C ATOM 504 O ASP A 33 4.732 -8.074 6.741 1.00 0.00 O ATOM 505 CB ASP A 33 7.467 -7.790 8.506 1.00 0.00 C ATOM 506 CG ASP A 33 8.420 -6.795 9.141 1.00 0.00 C ATOM 507 OD1 ASP A 33 9.611 -6.792 8.766 1.00 0.00 O ATOM 508 OD2 ASP A 33 7.973 -6.019 10.011 1.00 0.00 O ATOM 0 H ASP A 33 5.769 -5.833 7.934 1.00 0.00 H new ATOM 0 HA ASP A 33 7.830 -7.337 6.438 1.00 0.00 H new ATOM 0 HB2 ASP A 33 6.607 -7.933 9.160 1.00 0.00 H new ATOM 0 HB3 ASP A 33 7.963 -8.757 8.416 1.00 0.00 H new ATOM 513 N VAL A 34 6.390 -9.398 5.991 1.00 0.00 N ATOM 514 CA VAL A 34 5.487 -10.403 5.443 1.00 0.00 C ATOM 515 C VAL A 34 4.424 -10.801 6.461 1.00 0.00 C ATOM 516 O VAL A 34 3.266 -11.021 6.111 1.00 0.00 O ATOM 517 CB VAL A 34 6.254 -11.663 4.998 1.00 0.00 C ATOM 518 CG1 VAL A 34 7.013 -12.267 6.169 1.00 0.00 C ATOM 519 CG2 VAL A 34 5.300 -12.679 4.389 1.00 0.00 C ATOM 0 H VAL A 34 7.380 -9.607 5.865 1.00 0.00 H new ATOM 0 HA VAL A 34 5.004 -9.955 4.575 1.00 0.00 H new ATOM 0 HB VAL A 34 6.979 -11.377 4.236 1.00 0.00 H new ATOM 0 HG11 VAL A 34 7.549 -13.156 5.836 1.00 0.00 H new ATOM 0 HG12 VAL A 34 7.725 -11.538 6.556 1.00 0.00 H new ATOM 0 HG13 VAL A 34 6.310 -12.541 6.956 1.00 0.00 H new ATOM 0 HG21 VAL A 34 5.858 -13.563 4.080 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.551 -12.963 5.128 1.00 0.00 H new ATOM 0 HG23 VAL A 34 4.806 -12.240 3.522 1.00 0.00 H new ATOM 529 N GLY A 35 4.828 -10.892 7.725 1.00 0.00 N ATOM 530 CA GLY A 35 3.898 -11.264 8.775 1.00 0.00 C ATOM 531 C GLY A 35 2.863 -10.189 9.040 1.00 0.00 C ATOM 532 O GLY A 35 1.678 -10.483 9.203 1.00 0.00 O ATOM 0 H GLY A 35 5.782 -10.715 8.040 1.00 0.00 H new ATOM 0 HA2 GLY A 35 3.393 -12.190 8.498 1.00 0.00 H new ATOM 0 HA3 GLY A 35 4.452 -11.465 9.692 1.00 0.00 H new ATOM 536 N THR A 36 3.309 -8.937 9.084 1.00 0.00 N ATOM 537 CA THR A 36 2.414 -7.815 9.334 1.00 0.00 C ATOM 538 C THR A 36 1.454 -7.607 8.168 1.00 0.00 C ATOM 539 O THR A 36 0.276 -7.307 8.367 1.00 0.00 O ATOM 540 CB THR A 36 3.199 -6.512 9.575 1.00 0.00 C ATOM 541 OG1 THR A 36 4.116 -6.687 10.661 1.00 0.00 O ATOM 542 CG2 THR A 36 2.255 -5.359 9.882 1.00 0.00 C ATOM 0 H THR A 36 4.286 -8.675 8.950 1.00 0.00 H new ATOM 0 HA THR A 36 1.845 -8.059 10.231 1.00 0.00 H new ATOM 0 HB THR A 36 3.753 -6.274 8.667 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.613 -5.855 10.807 1.00 0.00 H new ATOM 0 HG21 THR A 36 2.833 -4.450 10.048 1.00 0.00 H new ATOM 0 HG22 THR A 36 1.578 -5.210 9.041 1.00 0.00 H new ATOM 0 HG23 THR A 36 1.677 -5.590 10.777 1.00 0.00 H new ATOM 550 N ARG A 37 1.964 -7.770 6.951 1.00 0.00 N ATOM 551 CA ARG A 37 1.151 -7.600 5.753 1.00 0.00 C ATOM 552 C ARG A 37 0.048 -8.652 5.691 1.00 0.00 C ATOM 553 O ARG A 37 -1.131 -8.322 5.568 1.00 0.00 O ATOM 554 CB ARG A 37 2.025 -7.687 4.501 1.00 0.00 C ATOM 555 CG ARG A 37 2.784 -6.406 4.197 1.00 0.00 C ATOM 556 CD ARG A 37 3.424 -6.451 2.819 1.00 0.00 C ATOM 557 NE ARG A 37 4.766 -7.026 2.857 1.00 0.00 N ATOM 558 CZ ARG A 37 5.400 -7.487 1.784 1.00 0.00 C ATOM 559 NH1 ARG A 37 4.816 -7.440 0.595 1.00 0.00 N ATOM 560 NH2 ARG A 37 6.620 -7.995 1.900 1.00 0.00 N ATOM 0 H ARG A 37 2.936 -8.019 6.769 1.00 0.00 H new ATOM 0 HA ARG A 37 0.687 -6.614 5.796 1.00 0.00 H new ATOM 0 HB2 ARG A 37 2.739 -8.502 4.623 1.00 0.00 H new ATOM 0 HB3 ARG A 37 1.397 -7.938 3.647 1.00 0.00 H new ATOM 0 HG2 ARG A 37 2.104 -5.556 4.256 1.00 0.00 H new ATOM 0 HG3 ARG A 37 3.554 -6.250 4.952 1.00 0.00 H new ATOM 0 HD2 ARG A 37 2.797 -7.038 2.147 1.00 0.00 H new ATOM 0 HD3 ARG A 37 3.473 -5.442 2.409 1.00 0.00 H new ATOM 0 HE ARG A 37 5.243 -7.077 3.757 1.00 0.00 H new ATOM 0 HH11 ARG A 37 3.878 -7.049 0.502 1.00 0.00 H new ATOM 0 HH12 ARG A 37 5.304 -7.794 -0.227 1.00 0.00 H new ATOM 0 HH21 ARG A 37 7.072 -8.032 2.813 1.00 0.00 H new ATOM 0 HH22 ARG A 37 7.106 -8.349 1.076 1.00 0.00 H new ATOM 574 N GLU A 38 0.440 -9.920 5.776 1.00 0.00 N ATOM 575 CA GLU A 38 -0.516 -11.020 5.727 1.00 0.00 C ATOM 576 C GLU A 38 -1.648 -10.801 6.726 1.00 0.00 C ATOM 577 O GLU A 38 -2.823 -10.938 6.387 1.00 0.00 O ATOM 578 CB GLU A 38 0.186 -12.348 6.018 1.00 0.00 C ATOM 579 CG GLU A 38 0.864 -12.957 4.802 1.00 0.00 C ATOM 580 CD GLU A 38 1.026 -14.460 4.916 1.00 0.00 C ATOM 581 OE1 GLU A 38 2.024 -14.905 5.522 1.00 0.00 O ATOM 582 OE2 GLU A 38 0.155 -15.192 4.401 1.00 0.00 O ATOM 0 H GLU A 38 1.412 -10.210 5.879 1.00 0.00 H new ATOM 0 HA GLU A 38 -0.941 -11.054 4.724 1.00 0.00 H new ATOM 0 HB2 GLU A 38 0.930 -12.192 6.799 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -0.543 -13.057 6.410 1.00 0.00 H new ATOM 0 HG2 GLU A 38 0.281 -12.725 3.911 1.00 0.00 H new ATOM 0 HG3 GLU A 38 1.844 -12.499 4.670 1.00 0.00 H new ATOM 589 N GLN A 39 -1.285 -10.460 7.959 1.00 0.00 N ATOM 590 CA GLN A 39 -2.270 -10.224 9.007 1.00 0.00 C ATOM 591 C GLN A 39 -3.135 -9.012 8.678 1.00 0.00 C ATOM 592 O GLN A 39 -4.360 -9.115 8.596 1.00 0.00 O ATOM 593 CB GLN A 39 -1.573 -10.017 10.353 1.00 0.00 C ATOM 594 CG GLN A 39 -1.263 -11.313 11.084 1.00 0.00 C ATOM 595 CD GLN A 39 -1.204 -11.136 12.588 1.00 0.00 C ATOM 596 OE1 GLN A 39 -1.689 -10.141 13.127 1.00 0.00 O ATOM 597 NE2 GLN A 39 -0.608 -12.103 13.275 1.00 0.00 N ATOM 0 H GLN A 39 -0.316 -10.341 8.256 1.00 0.00 H new ATOM 0 HA GLN A 39 -2.914 -11.101 9.070 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -0.644 -9.470 10.191 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -2.204 -9.394 10.987 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -2.023 -12.054 10.839 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -0.310 -11.706 10.731 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -0.220 -12.910 12.787 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -0.538 -12.039 14.291 1.00 0.00 H new ATOM 606 N LEU A 40 -2.492 -7.865 8.490 1.00 0.00 N ATOM 607 CA LEU A 40 -3.203 -6.632 8.169 1.00 0.00 C ATOM 608 C LEU A 40 -4.239 -6.870 7.075 1.00 0.00 C ATOM 609 O LEU A 40 -5.379 -6.419 7.178 1.00 0.00 O ATOM 610 CB LEU A 40 -2.216 -5.551 7.726 1.00 0.00 C ATOM 611 CG LEU A 40 -2.797 -4.150 7.536 1.00 0.00 C ATOM 612 CD1 LEU A 40 -2.752 -3.371 8.841 1.00 0.00 C ATOM 613 CD2 LEU A 40 -2.044 -3.405 6.443 1.00 0.00 C ATOM 0 H LEU A 40 -1.479 -7.763 8.554 1.00 0.00 H new ATOM 0 HA LEU A 40 -3.721 -6.296 9.067 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -1.415 -5.494 8.464 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -1.762 -5.865 6.786 1.00 0.00 H new ATOM 0 HG LEU A 40 -3.839 -4.248 7.231 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -3.170 -2.376 8.686 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -3.335 -3.895 9.598 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -1.719 -3.282 9.176 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -2.471 -2.409 6.321 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -0.993 -3.318 6.720 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -2.128 -3.953 5.505 1.00 0.00 H new ATOM 625 N ALA A 41 -3.834 -7.583 6.029 1.00 0.00 N ATOM 626 CA ALA A 41 -4.728 -7.885 4.918 1.00 0.00 C ATOM 627 C ALA A 41 -6.053 -8.450 5.418 1.00 0.00 C ATOM 628 O ALA A 41 -7.103 -7.827 5.262 1.00 0.00 O ATOM 629 CB ALA A 41 -4.065 -8.860 3.957 1.00 0.00 C ATOM 0 H ALA A 41 -2.893 -7.962 5.928 1.00 0.00 H new ATOM 0 HA ALA A 41 -4.936 -6.955 4.388 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -4.744 -9.077 3.132 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -3.148 -8.419 3.566 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -3.827 -9.784 4.483 1.00 0.00 H new ATOM 635 N ARG A 42 -5.997 -9.635 6.018 1.00 0.00 N ATOM 636 CA ARG A 42 -7.194 -10.285 6.538 1.00 0.00 C ATOM 637 C ARG A 42 -7.942 -9.361 7.495 1.00 0.00 C ATOM 638 O ARG A 42 -9.169 -9.403 7.584 1.00 0.00 O ATOM 639 CB ARG A 42 -6.823 -11.586 7.253 1.00 0.00 C ATOM 640 CG ARG A 42 -6.769 -12.793 6.332 1.00 0.00 C ATOM 641 CD ARG A 42 -8.160 -13.329 6.033 1.00 0.00 C ATOM 642 NE ARG A 42 -8.687 -14.128 7.136 1.00 0.00 N ATOM 643 CZ ARG A 42 -8.382 -15.406 7.329 1.00 0.00 C ATOM 644 NH1 ARG A 42 -7.557 -16.027 6.497 1.00 0.00 N ATOM 645 NH2 ARG A 42 -8.903 -16.066 8.356 1.00 0.00 N ATOM 0 H ARG A 42 -5.136 -10.164 6.156 1.00 0.00 H new ATOM 0 HA ARG A 42 -7.848 -10.514 5.697 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -5.852 -11.463 7.733 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -7.548 -11.775 8.044 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -6.276 -12.519 5.400 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -6.167 -13.577 6.792 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -8.834 -12.496 5.834 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -8.128 -13.936 5.128 1.00 0.00 H new ATOM 0 HE ARG A 42 -9.324 -13.680 7.794 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -7.155 -15.523 5.707 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -7.324 -17.009 6.648 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -9.538 -15.592 8.998 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -8.668 -17.048 8.503 1.00 0.00 H new ATOM 659 N LYS A 43 -7.194 -8.528 8.210 1.00 0.00 N ATOM 660 CA LYS A 43 -7.785 -7.593 9.160 1.00 0.00 C ATOM 661 C LYS A 43 -8.630 -6.547 8.440 1.00 0.00 C ATOM 662 O LYS A 43 -9.696 -6.159 8.920 1.00 0.00 O ATOM 663 CB LYS A 43 -6.689 -6.904 9.977 1.00 0.00 C ATOM 664 CG LYS A 43 -7.208 -5.796 10.878 1.00 0.00 C ATOM 665 CD LYS A 43 -6.353 -5.645 12.125 1.00 0.00 C ATOM 666 CE LYS A 43 -6.849 -4.509 13.007 1.00 0.00 C ATOM 667 NZ LYS A 43 -6.013 -4.349 14.228 1.00 0.00 N ATOM 0 H LYS A 43 -6.177 -8.481 8.150 1.00 0.00 H new ATOM 0 HA LYS A 43 -8.432 -8.157 9.832 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -6.180 -7.649 10.588 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -5.946 -6.489 9.296 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -7.221 -4.855 10.328 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -8.237 -6.011 11.165 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -6.364 -6.577 12.690 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -5.318 -5.459 11.838 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -6.843 -3.579 12.439 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -7.882 -4.699 13.297 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -6.384 -3.565 14.802 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -6.039 -5.228 14.784 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -5.032 -4.142 13.952 1.00 0.00 H new ATOM 681 N VAL A 44 -8.149 -6.095 7.287 1.00 0.00 N ATOM 682 CA VAL A 44 -8.862 -5.096 6.499 1.00 0.00 C ATOM 683 C VAL A 44 -9.671 -5.750 5.385 1.00 0.00 C ATOM 684 O VAL A 44 -10.215 -5.068 4.516 1.00 0.00 O ATOM 685 CB VAL A 44 -7.892 -4.072 5.881 1.00 0.00 C ATOM 686 CG1 VAL A 44 -7.126 -3.336 6.970 1.00 0.00 C ATOM 687 CG2 VAL A 44 -6.937 -4.758 4.917 1.00 0.00 C ATOM 0 H VAL A 44 -7.268 -6.405 6.877 1.00 0.00 H new ATOM 0 HA VAL A 44 -9.538 -4.579 7.180 1.00 0.00 H new ATOM 0 HB VAL A 44 -8.473 -3.339 5.321 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -6.446 -2.617 6.514 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -7.828 -2.811 7.617 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -6.554 -4.052 7.560 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -6.259 -4.020 4.490 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -6.361 -5.513 5.451 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -7.506 -5.234 4.118 1.00 0.00 H new ATOM 697 N HIS A 45 -9.748 -7.077 5.417 1.00 0.00 N ATOM 698 CA HIS A 45 -10.493 -7.824 4.410 1.00 0.00 C ATOM 699 C HIS A 45 -9.902 -7.601 3.021 1.00 0.00 C ATOM 700 O HIS A 45 -10.629 -7.351 2.059 1.00 0.00 O ATOM 701 CB HIS A 45 -11.965 -7.411 4.423 1.00 0.00 C ATOM 702 CG HIS A 45 -12.662 -7.716 5.713 1.00 0.00 C ATOM 703 ND1 HIS A 45 -12.205 -7.719 6.987 1.00 0.00 N flip ATOM 704 CD2 HIS A 45 -13.992 -8.072 5.784 1.00 0.00 C flip ATOM 705 CE1 HIS A 45 -13.256 -8.072 7.796 1.00 0.00 C flip ATOM 706 NE2 HIS A 45 -14.324 -8.278 7.046 1.00 0.00 N flip ATOM 0 H HIS A 45 -9.304 -7.657 6.129 1.00 0.00 H new ATOM 0 HA HIS A 45 -10.419 -8.884 4.651 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -12.035 -6.341 4.226 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -12.484 -7.920 3.610 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -14.659 -8.168 4.940 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -13.216 -8.166 8.871 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -15.247 -8.550 7.384 1.00 0.00 H new ATOM 715 N LEU A 46 -8.580 -7.693 2.925 1.00 0.00 N ATOM 716 CA LEU A 46 -7.891 -7.501 1.653 1.00 0.00 C ATOM 717 C LEU A 46 -6.846 -8.590 1.431 1.00 0.00 C ATOM 718 O LEU A 46 -6.519 -9.346 2.345 1.00 0.00 O ATOM 719 CB LEU A 46 -7.226 -6.124 1.614 1.00 0.00 C ATOM 720 CG LEU A 46 -8.167 -4.922 1.702 1.00 0.00 C ATOM 721 CD1 LEU A 46 -7.375 -3.636 1.884 1.00 0.00 C ATOM 722 CD2 LEU A 46 -9.044 -4.839 0.460 1.00 0.00 C ATOM 0 H LEU A 46 -7.964 -7.899 3.712 1.00 0.00 H new ATOM 0 HA LEU A 46 -8.630 -7.563 0.854 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -6.513 -6.063 2.437 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -6.653 -6.045 0.690 1.00 0.00 H new ATOM 0 HG LEU A 46 -8.812 -5.053 2.570 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -8.061 -2.791 1.945 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -6.791 -3.695 2.802 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -6.705 -3.498 1.036 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -9.707 -3.978 0.540 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -8.415 -4.732 -0.423 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -9.639 -5.748 0.373 1.00 0.00 H new ATOM 734 N ARG A 47 -6.323 -8.660 0.211 1.00 0.00 N ATOM 735 CA ARG A 47 -5.314 -9.655 -0.131 1.00 0.00 C ATOM 736 C ARG A 47 -3.909 -9.083 0.032 1.00 0.00 C ATOM 737 O ARG A 47 -3.608 -8.000 -0.470 1.00 0.00 O ATOM 738 CB ARG A 47 -5.514 -10.143 -1.567 1.00 0.00 C ATOM 739 CG ARG A 47 -6.831 -10.871 -1.786 1.00 0.00 C ATOM 740 CD ARG A 47 -6.759 -11.806 -2.982 1.00 0.00 C ATOM 741 NE ARG A 47 -8.076 -12.059 -3.559 1.00 0.00 N ATOM 742 CZ ARG A 47 -8.302 -12.962 -4.507 1.00 0.00 C ATOM 743 NH1 ARG A 47 -7.304 -13.693 -4.982 1.00 0.00 N ATOM 744 NH2 ARG A 47 -9.529 -13.135 -4.982 1.00 0.00 N ATOM 0 H ARG A 47 -6.581 -8.040 -0.556 1.00 0.00 H new ATOM 0 HA ARG A 47 -5.426 -10.498 0.551 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -5.464 -9.289 -2.242 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -4.692 -10.808 -1.833 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -7.086 -11.441 -0.892 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -7.629 -10.144 -1.939 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -6.108 -11.374 -3.741 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -6.309 -12.751 -2.677 1.00 0.00 H new ATOM 0 HE ARG A 47 -8.866 -11.513 -3.216 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -6.359 -13.563 -4.620 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -7.480 -14.386 -5.710 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -10.300 -12.574 -4.619 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -9.701 -13.829 -5.710 1.00 0.00 H new ATOM 758 N GLU A 48 -3.054 -9.817 0.736 1.00 0.00 N ATOM 759 CA GLU A 48 -1.682 -9.381 0.966 1.00 0.00 C ATOM 760 C GLU A 48 -1.141 -8.626 -0.245 1.00 0.00 C ATOM 761 O GLU A 48 -0.711 -7.479 -0.132 1.00 0.00 O ATOM 762 CB GLU A 48 -0.786 -10.583 1.273 1.00 0.00 C ATOM 763 CG GLU A 48 0.381 -10.254 2.188 1.00 0.00 C ATOM 764 CD GLU A 48 1.612 -9.803 1.425 1.00 0.00 C ATOM 765 OE1 GLU A 48 1.508 -8.824 0.657 1.00 0.00 O ATOM 766 OE2 GLU A 48 2.678 -10.429 1.597 1.00 0.00 O ATOM 0 H GLU A 48 -3.287 -10.716 1.157 1.00 0.00 H new ATOM 0 HA GLU A 48 -1.681 -8.708 1.823 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -1.388 -11.366 1.733 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -0.400 -10.986 0.337 1.00 0.00 H new ATOM 0 HG2 GLU A 48 0.082 -9.470 2.884 1.00 0.00 H new ATOM 0 HG3 GLU A 48 0.629 -11.132 2.784 1.00 0.00 H new ATOM 773 N GLU A 49 -1.166 -9.280 -1.402 1.00 0.00 N ATOM 774 CA GLU A 49 -0.677 -8.671 -2.633 1.00 0.00 C ATOM 775 C GLU A 49 -1.201 -7.245 -2.780 1.00 0.00 C ATOM 776 O GLU A 49 -0.428 -6.302 -2.951 1.00 0.00 O ATOM 777 CB GLU A 49 -1.097 -9.507 -3.844 1.00 0.00 C ATOM 778 CG GLU A 49 -0.614 -10.946 -3.786 1.00 0.00 C ATOM 779 CD GLU A 49 -0.707 -11.647 -5.128 1.00 0.00 C ATOM 780 OE1 GLU A 49 -1.751 -11.510 -5.798 1.00 0.00 O ATOM 781 OE2 GLU A 49 0.266 -12.333 -5.507 1.00 0.00 O ATOM 0 H GLU A 49 -1.519 -10.230 -1.512 1.00 0.00 H new ATOM 0 HA GLU A 49 0.411 -8.637 -2.584 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -2.184 -9.500 -3.920 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -0.711 -9.039 -4.750 1.00 0.00 H new ATOM 0 HG2 GLU A 49 0.420 -10.965 -3.441 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -1.205 -11.494 -3.052 1.00 0.00 H new ATOM 788 N LYS A 50 -2.520 -7.095 -2.714 1.00 0.00 N ATOM 789 CA LYS A 50 -3.149 -5.786 -2.838 1.00 0.00 C ATOM 790 C LYS A 50 -2.563 -4.803 -1.830 1.00 0.00 C ATOM 791 O LYS A 50 -2.190 -3.684 -2.184 1.00 0.00 O ATOM 792 CB LYS A 50 -4.661 -5.903 -2.633 1.00 0.00 C ATOM 793 CG LYS A 50 -5.357 -6.732 -3.699 1.00 0.00 C ATOM 794 CD LYS A 50 -5.811 -5.872 -4.867 1.00 0.00 C ATOM 795 CE LYS A 50 -6.310 -6.723 -6.024 1.00 0.00 C ATOM 796 NZ LYS A 50 -5.223 -7.556 -6.610 1.00 0.00 N ATOM 0 H LYS A 50 -3.174 -7.865 -2.575 1.00 0.00 H new ATOM 0 HA LYS A 50 -2.953 -5.410 -3.842 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -4.854 -6.347 -1.656 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -5.096 -4.904 -2.620 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -4.680 -7.507 -4.058 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -6.218 -7.238 -3.263 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -6.604 -5.200 -4.539 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -4.984 -5.247 -5.204 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -7.116 -7.370 -5.678 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -6.729 -6.077 -6.796 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -5.499 -7.865 -7.564 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -4.349 -6.996 -6.667 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -5.062 -8.389 -6.009 1.00 0.00 H new ATOM 810 N VAL A 51 -2.484 -5.228 -0.573 1.00 0.00 N ATOM 811 CA VAL A 51 -1.941 -4.385 0.486 1.00 0.00 C ATOM 812 C VAL A 51 -0.601 -3.783 0.077 1.00 0.00 C ATOM 813 O VAL A 51 -0.398 -2.574 0.174 1.00 0.00 O ATOM 814 CB VAL A 51 -1.757 -5.177 1.794 1.00 0.00 C ATOM 815 CG1 VAL A 51 -1.084 -4.314 2.851 1.00 0.00 C ATOM 816 CG2 VAL A 51 -3.096 -5.698 2.294 1.00 0.00 C ATOM 0 H VAL A 51 -2.789 -6.151 -0.263 1.00 0.00 H new ATOM 0 HA VAL A 51 -2.660 -3.583 0.653 1.00 0.00 H new ATOM 0 HB VAL A 51 -1.112 -6.032 1.593 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -0.962 -4.891 3.768 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -0.106 -3.994 2.491 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -1.701 -3.438 3.052 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -2.947 -6.255 3.219 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -3.767 -4.859 2.480 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -3.535 -6.354 1.542 1.00 0.00 H new ATOM 826 N GLU A 52 0.310 -4.637 -0.382 1.00 0.00 N ATOM 827 CA GLU A 52 1.631 -4.188 -0.806 1.00 0.00 C ATOM 828 C GLU A 52 1.520 -3.109 -1.879 1.00 0.00 C ATOM 829 O GLU A 52 2.247 -2.116 -1.854 1.00 0.00 O ATOM 830 CB GLU A 52 2.449 -5.368 -1.335 1.00 0.00 C ATOM 831 CG GLU A 52 3.776 -4.960 -1.951 1.00 0.00 C ATOM 832 CD GLU A 52 4.373 -6.047 -2.824 1.00 0.00 C ATOM 833 OE1 GLU A 52 3.615 -6.666 -3.601 1.00 0.00 O ATOM 834 OE2 GLU A 52 5.596 -6.280 -2.731 1.00 0.00 O ATOM 0 H GLU A 52 0.157 -5.642 -0.469 1.00 0.00 H new ATOM 0 HA GLU A 52 2.138 -3.763 0.060 1.00 0.00 H new ATOM 0 HB2 GLU A 52 2.636 -6.065 -0.518 1.00 0.00 H new ATOM 0 HB3 GLU A 52 1.860 -5.902 -2.081 1.00 0.00 H new ATOM 0 HG2 GLU A 52 3.634 -4.058 -2.546 1.00 0.00 H new ATOM 0 HG3 GLU A 52 4.479 -4.710 -1.157 1.00 0.00 H new ATOM 841 N VAL A 53 0.606 -3.313 -2.823 1.00 0.00 N ATOM 842 CA VAL A 53 0.399 -2.358 -3.905 1.00 0.00 C ATOM 843 C VAL A 53 0.114 -0.963 -3.361 1.00 0.00 C ATOM 844 O VAL A 53 0.836 -0.011 -3.657 1.00 0.00 O ATOM 845 CB VAL A 53 -0.764 -2.789 -4.819 1.00 0.00 C ATOM 846 CG1 VAL A 53 -1.010 -1.745 -5.897 1.00 0.00 C ATOM 847 CG2 VAL A 53 -0.480 -4.150 -5.437 1.00 0.00 C ATOM 0 H VAL A 53 -0.002 -4.131 -2.860 1.00 0.00 H new ATOM 0 HA VAL A 53 1.320 -2.335 -4.487 1.00 0.00 H new ATOM 0 HB VAL A 53 -1.667 -2.872 -4.215 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -1.835 -2.066 -6.533 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -1.261 -0.792 -5.430 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -0.111 -1.627 -6.501 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -1.312 -4.439 -6.079 1.00 0.00 H new ATOM 0 HG22 VAL A 53 0.434 -4.097 -6.029 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -0.358 -4.890 -4.646 1.00 0.00 H new ATOM 857 N TRP A 54 -0.943 -0.850 -2.565 1.00 0.00 N ATOM 858 CA TRP A 54 -1.323 0.430 -1.978 1.00 0.00 C ATOM 859 C TRP A 54 -0.094 1.206 -1.519 1.00 0.00 C ATOM 860 O TRP A 54 0.031 2.402 -1.780 1.00 0.00 O ATOM 861 CB TRP A 54 -2.274 0.212 -0.800 1.00 0.00 C ATOM 862 CG TRP A 54 -2.841 1.486 -0.250 1.00 0.00 C ATOM 863 CD1 TRP A 54 -3.980 2.118 -0.657 1.00 0.00 C ATOM 864 CD2 TRP A 54 -2.293 2.282 0.806 1.00 0.00 C ATOM 865 NE1 TRP A 54 -4.174 3.260 0.083 1.00 0.00 N ATOM 866 CE2 TRP A 54 -3.153 3.383 0.988 1.00 0.00 C ATOM 867 CE3 TRP A 54 -1.161 2.171 1.618 1.00 0.00 C ATOM 868 CZ2 TRP A 54 -2.913 4.364 1.946 1.00 0.00 C ATOM 869 CZ3 TRP A 54 -0.924 3.146 2.568 1.00 0.00 C ATOM 870 CH2 TRP A 54 -1.798 4.230 2.726 1.00 0.00 C ATOM 0 H TRP A 54 -1.552 -1.628 -2.311 1.00 0.00 H new ATOM 0 HA TRP A 54 -1.833 1.015 -2.744 1.00 0.00 H new ATOM 0 HB2 TRP A 54 -3.092 -0.434 -1.118 1.00 0.00 H new ATOM 0 HB3 TRP A 54 -1.743 -0.313 -0.006 1.00 0.00 H new ATOM 0 HD1 TRP A 54 -4.633 1.772 -1.445 1.00 0.00 H new ATOM 0 HE1 TRP A 54 -4.952 3.911 -0.024 1.00 0.00 H new ATOM 0 HE3 TRP A 54 -0.483 1.338 1.505 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 -3.584 5.201 2.069 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 -0.051 3.071 3.199 1.00 0.00 H new ATOM 0 HH2 TRP A 54 -1.587 4.975 3.479 1.00 0.00 H new ATOM 881 N PHE A 55 0.812 0.517 -0.833 1.00 0.00 N ATOM 882 CA PHE A 55 2.033 1.143 -0.336 1.00 0.00 C ATOM 883 C PHE A 55 2.821 1.779 -1.477 1.00 0.00 C ATOM 884 O PHE A 55 3.238 2.934 -1.391 1.00 0.00 O ATOM 885 CB PHE A 55 2.902 0.111 0.387 1.00 0.00 C ATOM 886 CG PHE A 55 2.484 -0.135 1.808 1.00 0.00 C ATOM 887 CD1 PHE A 55 1.244 -0.683 2.094 1.00 0.00 C ATOM 888 CD2 PHE A 55 3.330 0.183 2.858 1.00 0.00 C ATOM 889 CE1 PHE A 55 0.857 -0.911 3.401 1.00 0.00 C ATOM 890 CE2 PHE A 55 2.948 -0.043 4.167 1.00 0.00 C ATOM 891 CZ PHE A 55 1.710 -0.590 4.439 1.00 0.00 C ATOM 0 H PHE A 55 0.724 -0.474 -0.608 1.00 0.00 H new ATOM 0 HA PHE A 55 1.750 1.926 0.367 1.00 0.00 H new ATOM 0 HB2 PHE A 55 2.867 -0.830 -0.162 1.00 0.00 H new ATOM 0 HB3 PHE A 55 3.938 0.448 0.375 1.00 0.00 H new ATOM 0 HD1 PHE A 55 0.572 -0.935 1.287 1.00 0.00 H new ATOM 0 HD2 PHE A 55 4.299 0.612 2.651 1.00 0.00 H new ATOM 0 HE1 PHE A 55 -0.112 -1.340 3.611 1.00 0.00 H new ATOM 0 HE2 PHE A 55 3.618 0.208 4.976 1.00 0.00 H new ATOM 0 HZ PHE A 55 1.409 -0.767 5.461 1.00 0.00 H new ATOM 901 N LYS A 56 3.022 1.017 -2.546 1.00 0.00 N ATOM 902 CA LYS A 56 3.759 1.504 -3.706 1.00 0.00 C ATOM 903 C LYS A 56 3.148 2.797 -4.235 1.00 0.00 C ATOM 904 O LYS A 56 3.864 3.729 -4.600 1.00 0.00 O ATOM 905 CB LYS A 56 3.772 0.444 -4.810 1.00 0.00 C ATOM 906 CG LYS A 56 4.948 -0.512 -4.722 1.00 0.00 C ATOM 907 CD LYS A 56 4.764 -1.522 -3.602 1.00 0.00 C ATOM 908 CE LYS A 56 5.561 -2.791 -3.859 1.00 0.00 C ATOM 909 NZ LYS A 56 7.002 -2.503 -4.100 1.00 0.00 N ATOM 0 H LYS A 56 2.684 0.058 -2.633 1.00 0.00 H new ATOM 0 HA LYS A 56 4.784 1.708 -3.395 1.00 0.00 H new ATOM 0 HB2 LYS A 56 2.845 -0.128 -4.764 1.00 0.00 H new ATOM 0 HB3 LYS A 56 3.791 0.942 -5.780 1.00 0.00 H new ATOM 0 HG2 LYS A 56 5.063 -1.036 -5.671 1.00 0.00 H new ATOM 0 HG3 LYS A 56 5.865 0.053 -4.557 1.00 0.00 H new ATOM 0 HD2 LYS A 56 5.078 -1.079 -2.657 1.00 0.00 H new ATOM 0 HD3 LYS A 56 3.707 -1.769 -3.503 1.00 0.00 H new ATOM 0 HE2 LYS A 56 5.463 -3.461 -3.005 1.00 0.00 H new ATOM 0 HE3 LYS A 56 5.146 -3.312 -4.722 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 7.541 -3.392 -4.086 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 7.114 -2.045 -5.027 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 7.359 -1.870 -3.356 1.00 0.00 H new ATOM 923 N ASN A 57 1.820 2.847 -4.273 1.00 0.00 N ATOM 924 CA ASN A 57 1.113 4.028 -4.756 1.00 0.00 C ATOM 925 C ASN A 57 1.432 5.244 -3.893 1.00 0.00 C ATOM 926 O ASN A 57 1.788 6.306 -4.406 1.00 0.00 O ATOM 927 CB ASN A 57 -0.396 3.776 -4.765 1.00 0.00 C ATOM 928 CG ASN A 57 -0.859 3.084 -6.033 1.00 0.00 C ATOM 929 OD1 ASN A 57 -1.459 3.706 -6.910 1.00 0.00 O ATOM 930 ND2 ASN A 57 -0.582 1.789 -6.135 1.00 0.00 N ATOM 0 H ASN A 57 1.212 2.084 -3.975 1.00 0.00 H new ATOM 0 HA ASN A 57 1.447 4.230 -5.774 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -0.665 3.166 -3.903 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -0.921 4.726 -4.660 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -0.869 1.270 -6.965 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -0.082 1.314 -5.383 1.00 0.00 H new ATOM 937 N ARG A 58 1.302 5.082 -2.580 1.00 0.00 N ATOM 938 CA ARG A 58 1.576 6.167 -1.646 1.00 0.00 C ATOM 939 C ARG A 58 2.956 6.767 -1.898 1.00 0.00 C ATOM 940 O ARG A 58 3.098 7.981 -2.043 1.00 0.00 O ATOM 941 CB ARG A 58 1.483 5.663 -0.204 1.00 0.00 C ATOM 942 CG ARG A 58 0.057 5.435 0.271 1.00 0.00 C ATOM 943 CD ARG A 58 -0.547 6.705 0.849 1.00 0.00 C ATOM 944 NE ARG A 58 -1.078 7.581 -0.192 1.00 0.00 N ATOM 945 CZ ARG A 58 -1.298 8.880 -0.018 1.00 0.00 C ATOM 946 NH1 ARG A 58 -1.033 9.449 1.150 1.00 0.00 N ATOM 947 NH2 ARG A 58 -1.784 9.611 -1.013 1.00 0.00 N ATOM 0 H ARG A 58 1.009 4.210 -2.140 1.00 0.00 H new ATOM 0 HA ARG A 58 0.827 6.944 -1.802 1.00 0.00 H new ATOM 0 HB2 ARG A 58 2.039 4.730 -0.118 1.00 0.00 H new ATOM 0 HB3 ARG A 58 1.966 6.384 0.456 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -0.554 5.087 -0.562 1.00 0.00 H new ATOM 0 HG3 ARG A 58 0.045 4.649 1.026 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -1.345 6.443 1.544 1.00 0.00 H new ATOM 0 HD3 ARG A 58 0.212 7.240 1.421 1.00 0.00 H new ATOM 0 HE ARG A 58 -1.292 7.174 -1.102 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -0.660 8.890 1.917 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -1.202 10.446 1.282 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -1.989 9.176 -1.912 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -1.953 10.608 -0.878 1.00 0.00 H new