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 Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= -3.09 K(o=-3.1,f=-4.2!) USER MOD Single : A 24 ASN : amide:sc= -1.86! C(o=-1.9!,f=-2.9!) USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=-0.052) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ -116:sc= 1.23 (180deg=-1.11) 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=-0.00374 K(o=-0.0037,f=-1.2) USER MOD Single : A 43 LYS NZ :NH3+ 175:sc= -3.25! (180deg=-3.45!) USER MOD Single : A 45 HIS : no HD1:sc= -0.048 X(o=-0.048,f=0) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ 162:sc= -0.0437 (180deg=-0.315) USER MOD Single : A 57 ASN : amide:sc= 0.474 X(o=0.47,f=0) USER MOD ----------------------------------------------------------------- ATOM 189 N PHE A 14 -11.255 2.227 -1.739 1.00 0.00 N ATOM 190 CA PHE A 14 -11.087 1.521 -0.474 1.00 0.00 C ATOM 191 C PHE A 14 -12.026 2.083 0.590 1.00 0.00 C ATOM 192 O PHE A 14 -12.562 3.182 0.445 1.00 0.00 O ATOM 193 CB PHE A 14 -9.637 1.623 0.003 1.00 0.00 C ATOM 194 CG PHE A 14 -8.679 0.803 -0.812 1.00 0.00 C ATOM 195 CD1 PHE A 14 -8.521 1.043 -2.168 1.00 0.00 C ATOM 196 CD2 PHE A 14 -7.936 -0.208 -0.224 1.00 0.00 C ATOM 197 CE1 PHE A 14 -7.640 0.290 -2.921 1.00 0.00 C ATOM 198 CE2 PHE A 14 -7.054 -0.964 -0.972 1.00 0.00 C ATOM 199 CZ PHE A 14 -6.905 -0.714 -2.322 1.00 0.00 C ATOM 0 HA PHE A 14 -11.335 0.472 -0.636 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -9.326 2.667 -0.027 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -9.582 1.304 1.044 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -9.093 1.827 -2.642 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -8.048 -0.407 0.832 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -7.526 0.487 -3.977 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -6.482 -1.750 -0.501 1.00 0.00 H new ATOM 0 HZ PHE A 14 -6.215 -1.303 -2.908 1.00 0.00 H new ATOM 209 N THR A 15 -12.220 1.320 1.662 1.00 0.00 N ATOM 210 CA THR A 15 -13.094 1.740 2.750 1.00 0.00 C ATOM 211 C THR A 15 -12.304 2.438 3.851 1.00 0.00 C ATOM 212 O THR A 15 -11.142 2.114 4.096 1.00 0.00 O ATOM 213 CB THR A 15 -13.849 0.542 3.357 1.00 0.00 C ATOM 214 OG1 THR A 15 -14.816 1.004 4.307 1.00 0.00 O ATOM 215 CG2 THR A 15 -12.885 -0.420 4.033 1.00 0.00 C ATOM 0 H THR A 15 -11.784 0.408 1.799 1.00 0.00 H new ATOM 0 HA THR A 15 -13.815 2.438 2.325 1.00 0.00 H new ATOM 0 HB THR A 15 -14.356 0.014 2.550 1.00 0.00 H new ATOM 0 HG1 THR A 15 -15.293 0.237 4.688 1.00 0.00 H new ATOM 0 HG21 THR A 15 -13.442 -1.257 4.454 1.00 0.00 H new ATOM 0 HG22 THR A 15 -12.169 -0.792 3.300 1.00 0.00 H new ATOM 0 HG23 THR A 15 -12.352 0.099 4.830 1.00 0.00 H new ATOM 223 N ASP A 16 -12.942 3.398 4.512 1.00 0.00 N ATOM 224 CA ASP A 16 -12.299 4.142 5.589 1.00 0.00 C ATOM 225 C ASP A 16 -11.401 3.229 6.419 1.00 0.00 C ATOM 226 O ASP A 16 -10.251 3.564 6.700 1.00 0.00 O ATOM 227 CB ASP A 16 -13.352 4.794 6.486 1.00 0.00 C ATOM 228 CG ASP A 16 -14.428 3.819 6.920 1.00 0.00 C ATOM 229 OD1 ASP A 16 -15.166 3.320 6.044 1.00 0.00 O ATOM 230 OD2 ASP A 16 -14.533 3.553 8.136 1.00 0.00 O ATOM 0 H ASP A 16 -13.904 3.679 4.321 1.00 0.00 H new ATOM 0 HA ASP A 16 -11.681 4.921 5.142 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -12.866 5.210 7.368 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -13.813 5.626 5.954 1.00 0.00 H new ATOM 235 N GLU A 17 -11.936 2.076 6.809 1.00 0.00 N ATOM 236 CA GLU A 17 -11.183 1.117 7.609 1.00 0.00 C ATOM 237 C GLU A 17 -9.892 0.715 6.902 1.00 0.00 C ATOM 238 O GLU A 17 -8.805 0.812 7.471 1.00 0.00 O ATOM 239 CB GLU A 17 -12.032 -0.124 7.890 1.00 0.00 C ATOM 240 CG GLU A 17 -11.653 -0.843 9.174 1.00 0.00 C ATOM 241 CD GLU A 17 -12.811 -1.620 9.770 1.00 0.00 C ATOM 242 OE1 GLU A 17 -13.666 -0.996 10.434 1.00 0.00 O ATOM 243 OE2 GLU A 17 -12.861 -2.852 9.573 1.00 0.00 O ATOM 0 H GLU A 17 -12.887 1.784 6.584 1.00 0.00 H new ATOM 0 HA GLU A 17 -10.926 1.593 8.555 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -13.081 0.168 7.943 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -11.936 -0.817 7.054 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -10.827 -1.525 8.974 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -11.296 -0.115 9.902 1.00 0.00 H new ATOM 250 N GLN A 18 -10.021 0.263 5.659 1.00 0.00 N ATOM 251 CA GLN A 18 -8.865 -0.155 4.875 1.00 0.00 C ATOM 252 C GLN A 18 -7.808 0.944 4.835 1.00 0.00 C ATOM 253 O GLN A 18 -6.657 0.727 5.217 1.00 0.00 O ATOM 254 CB GLN A 18 -9.292 -0.521 3.452 1.00 0.00 C ATOM 255 CG GLN A 18 -9.864 -1.924 3.330 1.00 0.00 C ATOM 256 CD GLN A 18 -10.430 -2.205 1.952 1.00 0.00 C ATOM 257 OE1 GLN A 18 -10.230 -1.431 1.016 1.00 0.00 O ATOM 258 NE2 GLN A 18 -11.141 -3.319 1.820 1.00 0.00 N ATOM 0 H GLN A 18 -10.914 0.177 5.173 1.00 0.00 H new ATOM 0 HA GLN A 18 -8.432 -1.033 5.354 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -10.037 0.197 3.109 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -8.432 -0.429 2.789 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -9.083 -2.651 3.553 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -10.648 -2.059 4.075 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -11.282 -3.932 2.623 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -11.546 -3.561 0.916 1.00 0.00 H new ATOM 267 N LEU A 19 -8.205 2.123 4.370 1.00 0.00 N ATOM 268 CA LEU A 19 -7.292 3.257 4.279 1.00 0.00 C ATOM 269 C LEU A 19 -6.657 3.554 5.634 1.00 0.00 C ATOM 270 O LEU A 19 -5.460 3.828 5.722 1.00 0.00 O ATOM 271 CB LEU A 19 -8.032 4.494 3.768 1.00 0.00 C ATOM 272 CG LEU A 19 -8.468 4.457 2.303 1.00 0.00 C ATOM 273 CD1 LEU A 19 -9.467 5.567 2.015 1.00 0.00 C ATOM 274 CD2 LEU A 19 -7.261 4.571 1.383 1.00 0.00 C ATOM 0 H LEU A 19 -9.153 2.319 4.050 1.00 0.00 H new ATOM 0 HA LEU A 19 -6.500 2.999 3.575 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -8.917 4.645 4.386 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -7.390 5.363 3.914 1.00 0.00 H new ATOM 0 HG LEU A 19 -8.954 3.500 2.113 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -9.766 5.525 0.968 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -10.345 5.440 2.648 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -9.007 6.533 2.222 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -7.591 4.543 0.345 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -6.745 5.512 1.574 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -6.581 3.740 1.570 1.00 0.00 H new ATOM 286 N GLU A 20 -7.467 3.496 6.687 1.00 0.00 N ATOM 287 CA GLU A 20 -6.982 3.758 8.037 1.00 0.00 C ATOM 288 C GLU A 20 -5.806 2.848 8.380 1.00 0.00 C ATOM 289 O GLU A 20 -4.716 3.320 8.700 1.00 0.00 O ATOM 290 CB GLU A 20 -8.108 3.559 9.054 1.00 0.00 C ATOM 291 CG GLU A 20 -7.715 3.921 10.476 1.00 0.00 C ATOM 292 CD GLU A 20 -8.808 3.610 11.481 1.00 0.00 C ATOM 293 OE1 GLU A 20 -9.159 2.420 11.625 1.00 0.00 O ATOM 294 OE2 GLU A 20 -9.311 4.556 12.122 1.00 0.00 O ATOM 0 H GLU A 20 -8.460 3.270 6.631 1.00 0.00 H new ATOM 0 HA GLU A 20 -6.642 4.793 8.079 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -8.965 4.164 8.758 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -8.429 2.518 9.029 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -6.811 3.377 10.749 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -7.475 4.983 10.523 1.00 0.00 H new ATOM 301 N ALA A 21 -6.037 1.541 8.309 1.00 0.00 N ATOM 302 CA ALA A 21 -4.998 0.565 8.610 1.00 0.00 C ATOM 303 C ALA A 21 -3.785 0.758 7.706 1.00 0.00 C ATOM 304 O ALA A 21 -2.665 0.947 8.183 1.00 0.00 O ATOM 305 CB ALA A 21 -5.544 -0.848 8.469 1.00 0.00 C ATOM 0 H ALA A 21 -6.935 1.134 8.046 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.678 0.718 9.641 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.757 -1.567 8.697 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.374 -0.988 9.161 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.892 -1.003 7.448 1.00 0.00 H new ATOM 311 N LEU A 22 -4.014 0.707 6.398 1.00 0.00 N ATOM 312 CA LEU A 22 -2.939 0.876 5.426 1.00 0.00 C ATOM 313 C LEU A 22 -2.087 2.096 5.763 1.00 0.00 C ATOM 314 O LEU A 22 -0.869 1.993 5.904 1.00 0.00 O ATOM 315 CB LEU A 22 -3.517 1.016 4.017 1.00 0.00 C ATOM 316 CG LEU A 22 -4.202 -0.225 3.446 1.00 0.00 C ATOM 317 CD1 LEU A 22 -4.925 0.112 2.151 1.00 0.00 C ATOM 318 CD2 LEU A 22 -3.188 -1.337 3.219 1.00 0.00 C ATOM 0 H LEU A 22 -4.934 0.550 5.986 1.00 0.00 H new ATOM 0 HA LEU A 22 -2.304 -0.009 5.465 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -4.237 1.834 4.021 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -2.711 1.304 3.342 1.00 0.00 H new ATOM 0 HG LEU A 22 -4.939 -0.574 4.169 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -5.407 -0.784 1.759 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -5.679 0.875 2.343 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -4.208 0.487 1.421 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -3.693 -2.213 2.812 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -2.427 -0.998 2.516 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -2.716 -1.598 4.166 1.00 0.00 H new ATOM 330 N GLU A 23 -2.737 3.248 5.891 1.00 0.00 N ATOM 331 CA GLU A 23 -2.039 4.487 6.213 1.00 0.00 C ATOM 332 C GLU A 23 -1.357 4.390 7.575 1.00 0.00 C ATOM 333 O GLU A 23 -0.232 4.854 7.752 1.00 0.00 O ATOM 334 CB GLU A 23 -3.013 5.666 6.201 1.00 0.00 C ATOM 335 CG GLU A 23 -3.259 6.239 4.815 1.00 0.00 C ATOM 336 CD GLU A 23 -4.594 6.951 4.706 1.00 0.00 C ATOM 337 OE1 GLU A 23 -4.994 7.613 5.686 1.00 0.00 O ATOM 338 OE2 GLU A 23 -5.238 6.845 3.642 1.00 0.00 O ATOM 0 H GLU A 23 -3.746 3.349 5.777 1.00 0.00 H new ATOM 0 HA GLU A 23 -1.274 4.650 5.454 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -3.964 5.345 6.626 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -2.625 6.454 6.847 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -2.459 6.936 4.567 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -3.220 5.434 4.081 1.00 0.00 H new ATOM 345 N ASN A 24 -2.049 3.783 8.534 1.00 0.00 N ATOM 346 CA ASN A 24 -1.513 3.626 9.881 1.00 0.00 C ATOM 347 C ASN A 24 -0.250 2.769 9.866 1.00 0.00 C ATOM 348 O ASN A 24 0.665 2.980 10.664 1.00 0.00 O ATOM 349 CB ASN A 24 -2.561 2.994 10.799 1.00 0.00 C ATOM 350 CG ASN A 24 -3.560 4.008 11.321 1.00 0.00 C ATOM 351 OD1 ASN A 24 -3.281 5.207 11.360 1.00 0.00 O ATOM 352 ND2 ASN A 24 -4.731 3.531 11.725 1.00 0.00 N ATOM 0 H ASN A 24 -2.982 3.392 8.403 1.00 0.00 H new ATOM 0 HA ASN A 24 -1.256 4.615 10.261 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -3.092 2.212 10.256 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -2.061 2.514 11.640 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -5.443 4.166 12.086 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -4.919 2.530 11.674 1.00 0.00 H new ATOM 359 N LEU A 25 -0.207 1.804 8.955 1.00 0.00 N ATOM 360 CA LEU A 25 0.944 0.915 8.835 1.00 0.00 C ATOM 361 C LEU A 25 2.067 1.582 8.048 1.00 0.00 C ATOM 362 O LEU A 25 3.200 1.675 8.520 1.00 0.00 O ATOM 363 CB LEU A 25 0.534 -0.392 8.155 1.00 0.00 C ATOM 364 CG LEU A 25 1.659 -1.397 7.901 1.00 0.00 C ATOM 365 CD1 LEU A 25 2.261 -1.868 9.215 1.00 0.00 C ATOM 366 CD2 LEU A 25 1.144 -2.580 7.094 1.00 0.00 C ATOM 0 H LEU A 25 -0.956 1.617 8.288 1.00 0.00 H new ATOM 0 HA LEU A 25 1.310 0.696 9.838 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -0.226 -0.875 8.769 1.00 0.00 H new ATOM 0 HB3 LEU A 25 0.067 -0.151 7.200 1.00 0.00 H new ATOM 0 HG LEU A 25 2.440 -0.901 7.325 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.059 -2.582 9.014 1.00 0.00 H new ATOM 0 HD12 LEU A 25 2.666 -1.013 9.757 1.00 0.00 H new ATOM 0 HD13 LEU A 25 1.489 -2.347 9.818 1.00 0.00 H new ATOM 0 HD21 LEU A 25 1.957 -3.285 6.922 1.00 0.00 H new ATOM 0 HD22 LEU A 25 0.344 -3.075 7.645 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.761 -2.228 6.136 1.00 0.00 H new ATOM 378 N PHE A 26 1.744 2.047 6.845 1.00 0.00 N ATOM 379 CA PHE A 26 2.726 2.706 5.992 1.00 0.00 C ATOM 380 C PHE A 26 3.384 3.874 6.722 1.00 0.00 C ATOM 381 O PHE A 26 4.595 4.070 6.633 1.00 0.00 O ATOM 382 CB PHE A 26 2.063 3.203 4.706 1.00 0.00 C ATOM 383 CG PHE A 26 2.992 3.973 3.811 1.00 0.00 C ATOM 384 CD1 PHE A 26 4.075 3.349 3.214 1.00 0.00 C ATOM 385 CD2 PHE A 26 2.781 5.321 3.567 1.00 0.00 C ATOM 386 CE1 PHE A 26 4.932 4.056 2.391 1.00 0.00 C ATOM 387 CE2 PHE A 26 3.634 6.032 2.744 1.00 0.00 C ATOM 388 CZ PHE A 26 4.710 5.398 2.155 1.00 0.00 C ATOM 0 H PHE A 26 0.810 1.980 6.440 1.00 0.00 H new ATOM 0 HA PHE A 26 3.497 1.978 5.738 1.00 0.00 H new ATOM 0 HB2 PHE A 26 1.668 2.348 4.157 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.214 3.836 4.965 1.00 0.00 H new ATOM 0 HD1 PHE A 26 4.252 2.299 3.393 1.00 0.00 H new ATOM 0 HD2 PHE A 26 1.941 5.821 4.025 1.00 0.00 H new ATOM 0 HE1 PHE A 26 5.774 3.559 1.933 1.00 0.00 H new ATOM 0 HE2 PHE A 26 3.459 7.082 2.562 1.00 0.00 H new ATOM 0 HZ PHE A 26 5.377 5.951 1.511 1.00 0.00 H new ATOM 398 N GLN A 27 2.575 4.645 7.442 1.00 0.00 N ATOM 399 CA GLN A 27 3.079 5.793 8.186 1.00 0.00 C ATOM 400 C GLN A 27 4.209 5.382 9.123 1.00 0.00 C ATOM 401 O GLN A 27 5.326 5.888 9.022 1.00 0.00 O ATOM 402 CB GLN A 27 1.949 6.444 8.986 1.00 0.00 C ATOM 403 CG GLN A 27 1.056 7.349 8.151 1.00 0.00 C ATOM 404 CD GLN A 27 1.643 8.733 7.959 1.00 0.00 C ATOM 405 OE1 GLN A 27 1.934 9.437 8.926 1.00 0.00 O ATOM 406 NE2 GLN A 27 1.822 9.131 6.705 1.00 0.00 N ATOM 0 H GLN A 27 1.569 4.496 7.526 1.00 0.00 H new ATOM 0 HA GLN A 27 3.471 6.515 7.469 1.00 0.00 H new ATOM 0 HB2 GLN A 27 1.339 5.663 9.439 1.00 0.00 H new ATOM 0 HB3 GLN A 27 2.380 7.025 9.802 1.00 0.00 H new ATOM 0 HG2 GLN A 27 0.891 6.890 7.176 1.00 0.00 H new ATOM 0 HG3 GLN A 27 0.082 7.435 8.632 1.00 0.00 H new ATOM 0 HE21 GLN A 27 1.567 8.515 5.933 1.00 0.00 H new ATOM 0 HE22 GLN A 27 2.215 10.053 6.514 1.00 0.00 H new ATOM 415 N GLU A 28 3.910 4.461 10.035 1.00 0.00 N ATOM 416 CA GLU A 28 4.902 3.984 10.991 1.00 0.00 C ATOM 417 C GLU A 28 6.087 3.344 10.272 1.00 0.00 C ATOM 418 O GLU A 28 7.244 3.618 10.591 1.00 0.00 O ATOM 419 CB GLU A 28 4.271 2.976 11.954 1.00 0.00 C ATOM 420 CG GLU A 28 3.530 1.849 11.255 1.00 0.00 C ATOM 421 CD GLU A 28 2.883 0.884 12.230 1.00 0.00 C ATOM 422 OE1 GLU A 28 1.716 1.118 12.609 1.00 0.00 O ATOM 423 OE2 GLU A 28 3.543 -0.104 12.614 1.00 0.00 O ATOM 0 H GLU A 28 2.990 4.031 10.131 1.00 0.00 H new ATOM 0 HA GLU A 28 5.264 4.841 11.559 1.00 0.00 H new ATOM 0 HB2 GLU A 28 5.052 2.550 12.584 1.00 0.00 H new ATOM 0 HB3 GLU A 28 3.579 3.500 12.614 1.00 0.00 H new ATOM 0 HG2 GLU A 28 2.764 2.271 10.605 1.00 0.00 H new ATOM 0 HG3 GLU A 28 4.225 1.303 10.616 1.00 0.00 H new ATOM 430 N THR A 29 5.789 2.488 9.299 1.00 0.00 N ATOM 431 CA THR A 29 6.827 1.807 8.536 1.00 0.00 C ATOM 432 C THR A 29 6.535 1.861 7.041 1.00 0.00 C ATOM 433 O THR A 29 5.466 1.447 6.591 1.00 0.00 O ATOM 434 CB THR A 29 6.967 0.335 8.967 1.00 0.00 C ATOM 435 OG1 THR A 29 8.169 -0.223 8.423 1.00 0.00 O ATOM 436 CG2 THR A 29 5.769 -0.481 8.504 1.00 0.00 C ATOM 0 H THR A 29 4.837 2.250 9.021 1.00 0.00 H new ATOM 0 HA THR A 29 7.762 2.328 8.740 1.00 0.00 H new ATOM 0 HB THR A 29 7.011 0.301 10.056 1.00 0.00 H new ATOM 0 HG1 THR A 29 8.251 -1.159 8.703 1.00 0.00 H new ATOM 0 HG21 THR A 29 5.890 -1.517 8.820 1.00 0.00 H new ATOM 0 HG22 THR A 29 4.859 -0.072 8.943 1.00 0.00 H new ATOM 0 HG23 THR A 29 5.698 -0.439 7.417 1.00 0.00 H new ATOM 444 N LYS A 30 7.491 2.374 6.274 1.00 0.00 N ATOM 445 CA LYS A 30 7.339 2.481 4.828 1.00 0.00 C ATOM 446 C LYS A 30 7.172 1.104 4.195 1.00 0.00 C ATOM 447 O LYS A 30 6.359 0.920 3.289 1.00 0.00 O ATOM 448 CB LYS A 30 8.549 3.192 4.218 1.00 0.00 C ATOM 449 CG LYS A 30 8.616 4.672 4.550 1.00 0.00 C ATOM 450 CD LYS A 30 9.297 5.462 3.445 1.00 0.00 C ATOM 451 CE LYS A 30 8.295 5.948 2.409 1.00 0.00 C ATOM 452 NZ LYS A 30 7.302 6.890 2.997 1.00 0.00 N ATOM 0 H LYS A 30 8.381 2.723 6.631 1.00 0.00 H new ATOM 0 HA LYS A 30 6.442 3.066 4.625 1.00 0.00 H new ATOM 0 HB2 LYS A 30 9.460 2.708 4.570 1.00 0.00 H new ATOM 0 HB3 LYS A 30 8.522 3.072 3.135 1.00 0.00 H new ATOM 0 HG2 LYS A 30 7.608 5.057 4.705 1.00 0.00 H new ATOM 0 HG3 LYS A 30 9.158 4.812 5.485 1.00 0.00 H new ATOM 0 HD2 LYS A 30 9.820 6.316 3.876 1.00 0.00 H new ATOM 0 HD3 LYS A 30 10.049 4.839 2.961 1.00 0.00 H new ATOM 0 HE2 LYS A 30 8.825 6.441 1.594 1.00 0.00 H new ATOM 0 HE3 LYS A 30 7.774 5.093 1.979 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 6.352 6.471 2.944 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 7.544 7.074 3.992 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 7.316 7.784 2.467 1.00 0.00 H new ATOM 466 N TYR A 31 7.946 0.138 4.679 1.00 0.00 N ATOM 467 CA TYR A 31 7.885 -1.223 4.159 1.00 0.00 C ATOM 468 C TYR A 31 7.673 -2.228 5.287 1.00 0.00 C ATOM 469 O TYR A 31 8.596 -2.579 6.021 1.00 0.00 O ATOM 470 CB TYR A 31 9.167 -1.558 3.396 1.00 0.00 C ATOM 471 CG TYR A 31 9.265 -0.881 2.048 1.00 0.00 C ATOM 472 CD1 TYR A 31 9.349 0.502 1.947 1.00 0.00 C ATOM 473 CD2 TYR A 31 9.273 -1.625 0.874 1.00 0.00 C ATOM 474 CE1 TYR A 31 9.438 1.124 0.717 1.00 0.00 C ATOM 475 CE2 TYR A 31 9.362 -1.012 -0.360 1.00 0.00 C ATOM 476 CZ TYR A 31 9.444 0.363 -0.434 1.00 0.00 C ATOM 477 OH TYR A 31 9.533 0.980 -1.661 1.00 0.00 O ATOM 0 H TYR A 31 8.623 0.273 5.430 1.00 0.00 H new ATOM 0 HA TYR A 31 7.037 -1.286 3.476 1.00 0.00 H new ATOM 0 HB2 TYR A 31 10.026 -1.269 4.001 1.00 0.00 H new ATOM 0 HB3 TYR A 31 9.225 -2.637 3.256 1.00 0.00 H new ATOM 0 HD1 TYR A 31 9.345 1.101 2.846 1.00 0.00 H new ATOM 0 HD2 TYR A 31 9.208 -2.702 0.928 1.00 0.00 H new ATOM 0 HE1 TYR A 31 9.503 2.200 0.656 1.00 0.00 H new ATOM 0 HE2 TYR A 31 9.367 -1.606 -1.262 1.00 0.00 H new ATOM 0 HH TYR A 31 9.526 0.303 -2.369 1.00 0.00 H new ATOM 487 N PRO A 32 6.426 -2.702 5.429 1.00 0.00 N ATOM 488 CA PRO A 32 6.063 -3.674 6.464 1.00 0.00 C ATOM 489 C PRO A 32 6.662 -5.052 6.203 1.00 0.00 C ATOM 490 O PRO A 32 7.310 -5.273 5.180 1.00 0.00 O ATOM 491 CB PRO A 32 4.535 -3.730 6.377 1.00 0.00 C ATOM 492 CG PRO A 32 4.221 -3.324 4.979 1.00 0.00 C ATOM 493 CD PRO A 32 5.276 -2.327 4.590 1.00 0.00 C ATOM 0 HA PRO A 32 6.438 -3.383 7.445 1.00 0.00 H new ATOM 0 HB2 PRO A 32 4.163 -4.732 6.592 1.00 0.00 H new ATOM 0 HB3 PRO A 32 4.072 -3.057 7.098 1.00 0.00 H new ATOM 0 HG2 PRO A 32 4.233 -4.185 4.311 1.00 0.00 H new ATOM 0 HG3 PRO A 32 3.226 -2.884 4.915 1.00 0.00 H new ATOM 0 HD2 PRO A 32 5.516 -2.389 3.529 1.00 0.00 H new ATOM 0 HD3 PRO A 32 4.953 -1.304 4.784 1.00 0.00 H new ATOM 501 N ASP A 33 6.441 -5.974 7.133 1.00 0.00 N ATOM 502 CA ASP A 33 6.959 -7.331 7.001 1.00 0.00 C ATOM 503 C ASP A 33 5.864 -8.288 6.540 1.00 0.00 C ATOM 504 O ASP A 33 4.681 -8.064 6.796 1.00 0.00 O ATOM 505 CB ASP A 33 7.543 -7.808 8.332 1.00 0.00 C ATOM 506 CG ASP A 33 8.604 -6.868 8.869 1.00 0.00 C ATOM 507 OD1 ASP A 33 9.213 -6.136 8.060 1.00 0.00 O ATOM 508 OD2 ASP A 33 8.826 -6.863 10.097 1.00 0.00 O ATOM 0 H ASP A 33 5.907 -5.807 7.986 1.00 0.00 H new ATOM 0 HA ASP A 33 7.748 -7.321 6.249 1.00 0.00 H new ATOM 0 HB2 ASP A 33 6.741 -7.902 9.064 1.00 0.00 H new ATOM 0 HB3 ASP A 33 7.974 -8.801 8.201 1.00 0.00 H new ATOM 513 N VAL A 34 6.266 -9.356 5.858 1.00 0.00 N ATOM 514 CA VAL A 34 5.320 -10.347 5.361 1.00 0.00 C ATOM 515 C VAL A 34 4.330 -10.755 6.447 1.00 0.00 C ATOM 516 O VAL A 34 3.133 -10.880 6.195 1.00 0.00 O ATOM 517 CB VAL A 34 6.044 -11.604 4.843 1.00 0.00 C ATOM 518 CG1 VAL A 34 6.879 -12.233 5.948 1.00 0.00 C ATOM 519 CG2 VAL A 34 5.042 -12.603 4.286 1.00 0.00 C ATOM 0 H VAL A 34 7.241 -9.557 5.637 1.00 0.00 H new ATOM 0 HA VAL A 34 4.779 -9.883 4.536 1.00 0.00 H new ATOM 0 HB VAL A 34 6.716 -11.309 4.037 1.00 0.00 H new ATOM 0 HG11 VAL A 34 7.383 -13.120 5.563 1.00 0.00 H new ATOM 0 HG12 VAL A 34 7.622 -11.515 6.296 1.00 0.00 H new ATOM 0 HG13 VAL A 34 6.231 -12.515 6.778 1.00 0.00 H new ATOM 0 HG21 VAL A 34 5.570 -13.485 3.924 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.344 -12.894 5.071 1.00 0.00 H new ATOM 0 HG23 VAL A 34 4.492 -12.147 3.463 1.00 0.00 H new ATOM 529 N GLY A 35 4.840 -10.961 7.658 1.00 0.00 N ATOM 530 CA GLY A 35 3.988 -11.353 8.765 1.00 0.00 C ATOM 531 C GLY A 35 2.931 -10.312 9.079 1.00 0.00 C ATOM 532 O GLY A 35 1.794 -10.651 9.409 1.00 0.00 O ATOM 0 H GLY A 35 5.828 -10.863 7.892 1.00 0.00 H new ATOM 0 HA2 GLY A 35 3.502 -12.300 8.528 1.00 0.00 H new ATOM 0 HA3 GLY A 35 4.602 -11.522 9.650 1.00 0.00 H new ATOM 536 N THR A 36 3.306 -9.041 8.979 1.00 0.00 N ATOM 537 CA THR A 36 2.383 -7.948 9.257 1.00 0.00 C ATOM 538 C THR A 36 1.361 -7.792 8.137 1.00 0.00 C ATOM 539 O THR A 36 0.169 -7.619 8.391 1.00 0.00 O ATOM 540 CB THR A 36 3.132 -6.614 9.443 1.00 0.00 C ATOM 541 OG1 THR A 36 4.071 -6.725 10.518 1.00 0.00 O ATOM 542 CG2 THR A 36 2.157 -5.482 9.729 1.00 0.00 C ATOM 0 H THR A 36 4.243 -8.743 8.707 1.00 0.00 H new ATOM 0 HA THR A 36 1.866 -8.199 10.183 1.00 0.00 H new ATOM 0 HB THR A 36 3.664 -6.389 8.519 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.544 -5.874 10.628 1.00 0.00 H new ATOM 0 HG21 THR A 36 2.708 -4.550 9.857 1.00 0.00 H new ATOM 0 HG22 THR A 36 1.462 -5.381 8.895 1.00 0.00 H new ATOM 0 HG23 THR A 36 1.601 -5.702 10.640 1.00 0.00 H new ATOM 550 N ARG A 37 1.835 -7.854 6.897 1.00 0.00 N ATOM 551 CA ARG A 37 0.962 -7.720 5.738 1.00 0.00 C ATOM 552 C ARG A 37 -0.114 -8.801 5.739 1.00 0.00 C ATOM 553 O ARG A 37 -1.263 -8.547 5.377 1.00 0.00 O ATOM 554 CB ARG A 37 1.778 -7.799 4.446 1.00 0.00 C ATOM 555 CG ARG A 37 2.574 -6.538 4.150 1.00 0.00 C ATOM 556 CD ARG A 37 3.293 -6.635 2.814 1.00 0.00 C ATOM 557 NE ARG A 37 4.313 -7.680 2.815 1.00 0.00 N ATOM 558 CZ ARG A 37 5.338 -7.708 1.971 1.00 0.00 C ATOM 559 NH1 ARG A 37 5.479 -6.753 1.062 1.00 0.00 N ATOM 560 NH2 ARG A 37 6.225 -8.694 2.034 1.00 0.00 N ATOM 0 H ARG A 37 2.819 -7.996 6.670 1.00 0.00 H new ATOM 0 HA ARG A 37 0.474 -6.747 5.793 1.00 0.00 H new ATOM 0 HB2 ARG A 37 2.463 -8.644 4.510 1.00 0.00 H new ATOM 0 HB3 ARG A 37 1.104 -7.997 3.612 1.00 0.00 H new ATOM 0 HG2 ARG A 37 1.905 -5.677 4.143 1.00 0.00 H new ATOM 0 HG3 ARG A 37 3.301 -6.370 4.945 1.00 0.00 H new ATOM 0 HD2 ARG A 37 2.568 -6.838 2.026 1.00 0.00 H new ATOM 0 HD3 ARG A 37 3.757 -5.676 2.582 1.00 0.00 H new ATOM 0 HE ARG A 37 4.234 -8.430 3.502 1.00 0.00 H new ATOM 0 HH11 ARG A 37 4.799 -5.994 1.010 1.00 0.00 H new ATOM 0 HH12 ARG A 37 6.267 -6.777 0.415 1.00 0.00 H new ATOM 0 HH21 ARG A 37 6.120 -9.431 2.731 1.00 0.00 H new ATOM 0 HH22 ARG A 37 7.012 -8.714 1.385 1.00 0.00 H new ATOM 574 N GLU A 38 0.266 -10.007 6.149 1.00 0.00 N ATOM 575 CA GLU A 38 -0.667 -11.127 6.196 1.00 0.00 C ATOM 576 C GLU A 38 -1.806 -10.845 7.171 1.00 0.00 C ATOM 577 O GLU A 38 -2.980 -10.953 6.816 1.00 0.00 O ATOM 578 CB GLU A 38 0.062 -12.410 6.603 1.00 0.00 C ATOM 579 CG GLU A 38 0.686 -13.152 5.434 1.00 0.00 C ATOM 580 CD GLU A 38 1.026 -14.591 5.771 1.00 0.00 C ATOM 581 OE1 GLU A 38 2.055 -14.814 6.443 1.00 0.00 O ATOM 582 OE2 GLU A 38 0.265 -15.493 5.364 1.00 0.00 O ATOM 0 H GLU A 38 1.213 -10.234 6.453 1.00 0.00 H new ATOM 0 HA GLU A 38 -1.089 -11.258 5.199 1.00 0.00 H new ATOM 0 HB2 GLU A 38 0.842 -12.162 7.323 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -0.640 -13.072 7.109 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -0.001 -13.133 4.588 1.00 0.00 H new ATOM 0 HG3 GLU A 38 1.591 -12.633 5.120 1.00 0.00 H new ATOM 589 N GLN A 39 -1.451 -10.484 8.399 1.00 0.00 N ATOM 590 CA GLN A 39 -2.443 -10.188 9.425 1.00 0.00 C ATOM 591 C GLN A 39 -3.255 -8.950 9.057 1.00 0.00 C ATOM 592 O GLN A 39 -4.483 -8.950 9.150 1.00 0.00 O ATOM 593 CB GLN A 39 -1.762 -9.981 10.779 1.00 0.00 C ATOM 594 CG GLN A 39 -1.623 -11.258 11.592 1.00 0.00 C ATOM 595 CD GLN A 39 -1.249 -10.993 13.037 1.00 0.00 C ATOM 596 OE1 GLN A 39 -1.044 -9.846 13.437 1.00 0.00 O ATOM 597 NE2 GLN A 39 -1.158 -12.054 13.830 1.00 0.00 N ATOM 0 H GLN A 39 -0.484 -10.389 8.708 1.00 0.00 H new ATOM 0 HA GLN A 39 -3.122 -11.038 9.494 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -0.772 -9.554 10.617 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -2.333 -9.253 11.356 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -2.563 -11.809 11.559 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -0.865 -11.894 11.135 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -1.336 -12.986 13.457 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -0.910 -11.937 14.812 1.00 0.00 H new ATOM 606 N LEU A 40 -2.561 -7.897 8.639 1.00 0.00 N ATOM 607 CA LEU A 40 -3.218 -6.652 8.257 1.00 0.00 C ATOM 608 C LEU A 40 -4.280 -6.901 7.191 1.00 0.00 C ATOM 609 O LEU A 40 -5.428 -6.484 7.335 1.00 0.00 O ATOM 610 CB LEU A 40 -2.187 -5.646 7.740 1.00 0.00 C ATOM 611 CG LEU A 40 -2.714 -4.247 7.423 1.00 0.00 C ATOM 612 CD1 LEU A 40 -2.625 -3.352 8.649 1.00 0.00 C ATOM 613 CD2 LEU A 40 -1.945 -3.639 6.259 1.00 0.00 C ATOM 0 H LEU A 40 -1.545 -7.881 8.556 1.00 0.00 H new ATOM 0 HA LEU A 40 -3.706 -6.242 9.141 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -1.395 -5.554 8.483 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -1.732 -6.054 6.837 1.00 0.00 H new ATOM 0 HG LEU A 40 -3.762 -4.331 7.136 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -3.005 -2.360 8.404 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -3.221 -3.779 9.456 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -1.586 -3.274 8.968 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -2.334 -2.643 6.047 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -0.889 -3.569 6.518 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -2.061 -4.269 5.377 1.00 0.00 H new ATOM 625 N ALA A 41 -3.888 -7.586 6.121 1.00 0.00 N ATOM 626 CA ALA A 41 -4.807 -7.894 5.033 1.00 0.00 C ATOM 627 C ALA A 41 -6.112 -8.478 5.565 1.00 0.00 C ATOM 628 O ALA A 41 -7.183 -7.901 5.376 1.00 0.00 O ATOM 629 CB ALA A 41 -4.158 -8.858 4.051 1.00 0.00 C ATOM 0 H ALA A 41 -2.940 -7.938 5.985 1.00 0.00 H new ATOM 0 HA ALA A 41 -5.040 -6.965 4.513 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -4.856 -9.079 3.243 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -3.257 -8.405 3.638 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -3.896 -9.781 4.567 1.00 0.00 H new ATOM 635 N ARG A 42 -6.014 -9.624 6.230 1.00 0.00 N ATOM 636 CA ARG A 42 -7.187 -10.287 6.787 1.00 0.00 C ATOM 637 C ARG A 42 -8.012 -9.315 7.627 1.00 0.00 C ATOM 638 O ARG A 42 -9.242 -9.359 7.618 1.00 0.00 O ATOM 639 CB ARG A 42 -6.766 -11.485 7.640 1.00 0.00 C ATOM 640 CG ARG A 42 -6.637 -12.778 6.852 1.00 0.00 C ATOM 641 CD ARG A 42 -7.970 -13.505 6.754 1.00 0.00 C ATOM 642 NE ARG A 42 -7.796 -14.936 6.520 1.00 0.00 N ATOM 643 CZ ARG A 42 -8.724 -15.844 6.801 1.00 0.00 C ATOM 644 NH1 ARG A 42 -9.885 -15.472 7.323 1.00 0.00 N ATOM 645 NH2 ARG A 42 -8.492 -17.128 6.560 1.00 0.00 N ATOM 0 H ARG A 42 -5.134 -10.113 6.396 1.00 0.00 H new ATOM 0 HA ARG A 42 -7.802 -10.639 5.959 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -5.811 -11.263 8.117 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -7.495 -11.627 8.438 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -6.266 -12.560 5.851 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -5.902 -13.425 7.331 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -8.534 -13.354 7.674 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -8.559 -13.074 5.945 1.00 0.00 H new ATOM 0 HE ARG A 42 -6.914 -15.256 6.119 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -10.068 -14.486 7.510 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -10.595 -16.172 7.538 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -7.600 -17.419 6.159 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -9.205 -17.824 6.776 1.00 0.00 H new ATOM 659 N LYS A 43 -7.325 -8.440 8.354 1.00 0.00 N ATOM 660 CA LYS A 43 -7.992 -7.457 9.199 1.00 0.00 C ATOM 661 C LYS A 43 -8.724 -6.419 8.354 1.00 0.00 C ATOM 662 O LYS A 43 -9.839 -6.012 8.680 1.00 0.00 O ATOM 663 CB LYS A 43 -6.976 -6.764 10.110 1.00 0.00 C ATOM 664 CG LYS A 43 -7.533 -5.545 10.825 1.00 0.00 C ATOM 665 CD LYS A 43 -6.615 -5.090 11.948 1.00 0.00 C ATOM 666 CE LYS A 43 -5.306 -4.536 11.408 1.00 0.00 C ATOM 667 NZ LYS A 43 -4.271 -5.597 11.265 1.00 0.00 N ATOM 0 H LYS A 43 -6.306 -8.392 8.375 1.00 0.00 H new ATOM 0 HA LYS A 43 -8.724 -7.981 9.813 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -6.619 -7.478 10.852 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -6.113 -6.464 9.516 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -7.666 -4.732 10.111 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -8.518 -5.778 11.230 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -7.117 -4.327 12.543 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -6.409 -5.928 12.614 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -5.482 -4.068 10.440 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -4.938 -3.758 12.076 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -3.423 -5.196 10.816 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -4.023 -5.969 12.204 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -4.644 -6.368 10.675 1.00 0.00 H new ATOM 681 N VAL A 44 -8.089 -5.995 7.266 1.00 0.00 N ATOM 682 CA VAL A 44 -8.681 -5.006 6.372 1.00 0.00 C ATOM 683 C VAL A 44 -9.464 -5.679 5.250 1.00 0.00 C ATOM 684 O VAL A 44 -9.950 -5.015 4.333 1.00 0.00 O ATOM 685 CB VAL A 44 -7.606 -4.092 5.756 1.00 0.00 C ATOM 686 CG1 VAL A 44 -6.870 -3.325 6.844 1.00 0.00 C ATOM 687 CG2 VAL A 44 -6.634 -4.905 4.915 1.00 0.00 C ATOM 0 H VAL A 44 -7.165 -6.321 6.982 1.00 0.00 H new ATOM 0 HA VAL A 44 -9.360 -4.402 6.973 1.00 0.00 H new ATOM 0 HB VAL A 44 -8.098 -3.369 5.105 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -6.114 -2.684 6.390 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -7.579 -2.712 7.400 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -6.389 -4.029 7.523 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -5.881 -4.243 4.487 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -6.147 -5.652 5.542 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -7.177 -5.404 4.112 1.00 0.00 H new ATOM 697 N HIS A 45 -9.584 -7.000 5.329 1.00 0.00 N ATOM 698 CA HIS A 45 -10.310 -7.764 4.320 1.00 0.00 C ATOM 699 C HIS A 45 -9.678 -7.582 2.943 1.00 0.00 C ATOM 700 O HIS A 45 -10.373 -7.325 1.959 1.00 0.00 O ATOM 701 CB HIS A 45 -11.776 -7.334 4.282 1.00 0.00 C ATOM 702 CG HIS A 45 -12.427 -7.304 5.631 1.00 0.00 C ATOM 703 ND1 HIS A 45 -13.144 -8.363 6.144 1.00 0.00 N ATOM 704 CD2 HIS A 45 -12.463 -6.334 6.575 1.00 0.00 C ATOM 705 CE1 HIS A 45 -13.596 -8.046 7.344 1.00 0.00 C ATOM 706 NE2 HIS A 45 -13.196 -6.820 7.630 1.00 0.00 N ATOM 0 H HIS A 45 -9.188 -7.564 6.081 1.00 0.00 H new ATOM 0 HA HIS A 45 -10.256 -8.819 4.589 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -11.844 -6.343 3.833 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -12.329 -8.015 3.636 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -12.001 -5.360 6.510 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -14.192 -8.681 7.983 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -13.398 -6.316 8.494 1.00 0.00 H new ATOM 715 N LEU A 46 -8.358 -7.717 2.880 1.00 0.00 N ATOM 716 CA LEU A 46 -7.632 -7.567 1.624 1.00 0.00 C ATOM 717 C LEU A 46 -6.599 -8.676 1.456 1.00 0.00 C ATOM 718 O LEU A 46 -6.395 -9.490 2.357 1.00 0.00 O ATOM 719 CB LEU A 46 -6.946 -6.202 1.568 1.00 0.00 C ATOM 720 CG LEU A 46 -7.868 -4.983 1.630 1.00 0.00 C ATOM 721 CD1 LEU A 46 -7.056 -3.705 1.770 1.00 0.00 C ATOM 722 CD2 LEU A 46 -8.753 -4.922 0.393 1.00 0.00 C ATOM 0 H LEU A 46 -7.768 -7.930 3.685 1.00 0.00 H new ATOM 0 HA LEU A 46 -8.350 -7.639 0.807 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -6.238 -6.139 2.395 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -6.366 -6.147 0.647 1.00 0.00 H new ATOM 0 HG LEU A 46 -8.508 -5.079 2.507 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -7.729 -2.849 1.812 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -6.465 -3.748 2.685 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -6.391 -3.601 0.913 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -9.403 -4.049 0.453 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -8.129 -4.849 -0.498 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -9.362 -5.824 0.336 1.00 0.00 H new ATOM 734 N ARG A 47 -5.947 -8.701 0.298 1.00 0.00 N ATOM 735 CA ARG A 47 -4.934 -9.709 0.013 1.00 0.00 C ATOM 736 C ARG A 47 -3.531 -9.122 0.143 1.00 0.00 C ATOM 737 O ARG A 47 -3.263 -8.021 -0.335 1.00 0.00 O ATOM 738 CB ARG A 47 -5.131 -10.278 -1.393 1.00 0.00 C ATOM 739 CG ARG A 47 -6.391 -11.116 -1.540 1.00 0.00 C ATOM 740 CD ARG A 47 -6.201 -12.513 -0.972 1.00 0.00 C ATOM 741 NE ARG A 47 -6.086 -12.501 0.484 1.00 0.00 N ATOM 742 CZ ARG A 47 -7.132 -12.466 1.303 1.00 0.00 C ATOM 743 NH1 ARG A 47 -8.363 -12.439 0.812 1.00 0.00 N ATOM 744 NH2 ARG A 47 -6.947 -12.457 2.617 1.00 0.00 N ATOM 0 H ARG A 47 -6.103 -8.034 -0.458 1.00 0.00 H new ATOM 0 HA ARG A 47 -5.043 -10.513 0.741 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -5.167 -9.455 -2.107 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -4.266 -10.889 -1.653 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -7.218 -10.624 -1.029 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -6.663 -11.184 -2.593 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -7.043 -13.141 -1.264 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -5.305 -12.961 -1.403 1.00 0.00 H new ATOM 0 HE ARG A 47 -5.152 -12.521 0.894 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -8.510 -12.445 -0.197 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -9.163 -12.412 1.444 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -6.001 -12.477 2.999 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -7.750 -12.430 3.245 1.00 0.00 H new ATOM 758 N GLU A 48 -2.642 -9.866 0.795 1.00 0.00 N ATOM 759 CA GLU A 48 -1.268 -9.418 0.989 1.00 0.00 C ATOM 760 C GLU A 48 -0.729 -8.754 -0.275 1.00 0.00 C ATOM 761 O GLU A 48 -0.084 -7.708 -0.212 1.00 0.00 O ATOM 762 CB GLU A 48 -0.375 -10.596 1.381 1.00 0.00 C ATOM 763 CG GLU A 48 -0.705 -11.184 2.742 1.00 0.00 C ATOM 764 CD GLU A 48 -1.848 -12.178 2.687 1.00 0.00 C ATOM 765 OE1 GLU A 48 -1.842 -13.041 1.785 1.00 0.00 O ATOM 766 OE2 GLU A 48 -2.750 -12.092 3.547 1.00 0.00 O ATOM 0 H GLU A 48 -2.849 -10.780 1.197 1.00 0.00 H new ATOM 0 HA GLU A 48 -1.262 -8.684 1.795 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -0.466 -11.377 0.626 1.00 0.00 H new ATOM 0 HB3 GLU A 48 0.665 -10.269 1.378 1.00 0.00 H new ATOM 0 HG2 GLU A 48 0.180 -11.676 3.145 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -0.962 -10.378 3.429 1.00 0.00 H new ATOM 773 N GLU A 49 -0.997 -9.372 -1.421 1.00 0.00 N ATOM 774 CA GLU A 49 -0.538 -8.842 -2.700 1.00 0.00 C ATOM 775 C GLU A 49 -1.067 -7.429 -2.925 1.00 0.00 C ATOM 776 O GLU A 49 -0.360 -6.563 -3.440 1.00 0.00 O ATOM 777 CB GLU A 49 -0.983 -9.754 -3.845 1.00 0.00 C ATOM 778 CG GLU A 49 -2.487 -9.960 -3.909 1.00 0.00 C ATOM 779 CD GLU A 49 -2.951 -10.453 -5.266 1.00 0.00 C ATOM 780 OE1 GLU A 49 -2.372 -10.021 -6.285 1.00 0.00 O ATOM 781 OE2 GLU A 49 -3.893 -11.271 -5.309 1.00 0.00 O ATOM 0 H GLU A 49 -1.529 -10.239 -1.490 1.00 0.00 H new ATOM 0 HA GLU A 49 0.551 -8.804 -2.678 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -0.642 -9.330 -4.790 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -0.496 -10.723 -3.737 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -2.784 -10.678 -3.145 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -2.989 -9.021 -3.677 1.00 0.00 H new ATOM 788 N LYS A 50 -2.318 -7.203 -2.536 1.00 0.00 N ATOM 789 CA LYS A 50 -2.944 -5.896 -2.694 1.00 0.00 C ATOM 790 C LYS A 50 -2.326 -4.877 -1.741 1.00 0.00 C ATOM 791 O LYS A 50 -1.970 -3.770 -2.146 1.00 0.00 O ATOM 792 CB LYS A 50 -4.451 -5.996 -2.443 1.00 0.00 C ATOM 793 CG LYS A 50 -5.191 -6.800 -3.498 1.00 0.00 C ATOM 794 CD LYS A 50 -5.663 -5.919 -4.642 1.00 0.00 C ATOM 795 CE LYS A 50 -6.128 -6.748 -5.829 1.00 0.00 C ATOM 796 NZ LYS A 50 -7.535 -7.207 -5.667 1.00 0.00 N ATOM 0 H LYS A 50 -2.918 -7.909 -2.109 1.00 0.00 H new ATOM 0 HA LYS A 50 -2.773 -5.561 -3.717 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -4.619 -6.451 -1.467 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -4.872 -4.991 -2.403 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -4.538 -7.582 -3.885 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -6.048 -7.297 -3.043 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -6.479 -5.282 -4.300 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -4.853 -5.259 -4.953 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -6.041 -6.157 -6.741 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -5.475 -7.613 -5.946 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -7.815 -7.769 -6.496 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -7.613 -7.792 -4.811 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -8.162 -6.382 -5.581 1.00 0.00 H new ATOM 810 N VAL A 51 -2.200 -5.259 -0.474 1.00 0.00 N ATOM 811 CA VAL A 51 -1.622 -4.380 0.535 1.00 0.00 C ATOM 812 C VAL A 51 -0.348 -3.718 0.023 1.00 0.00 C ATOM 813 O VAL A 51 -0.134 -2.523 0.224 1.00 0.00 O ATOM 814 CB VAL A 51 -1.303 -5.148 1.832 1.00 0.00 C ATOM 815 CG1 VAL A 51 -0.667 -4.223 2.858 1.00 0.00 C ATOM 816 CG2 VAL A 51 -2.561 -5.795 2.391 1.00 0.00 C ATOM 0 H VAL A 51 -2.490 -6.171 -0.122 1.00 0.00 H new ATOM 0 HA VAL A 51 -2.366 -3.612 0.749 1.00 0.00 H new ATOM 0 HB VAL A 51 -0.589 -5.938 1.600 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -0.449 -4.783 3.767 1.00 0.00 H new ATOM 0 HG12 VAL A 51 0.258 -3.813 2.454 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -1.354 -3.409 3.089 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -2.317 -6.333 3.307 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -3.300 -5.024 2.609 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -2.968 -6.492 1.658 1.00 0.00 H new ATOM 826 N GLU A 52 0.496 -4.504 -0.640 1.00 0.00 N ATOM 827 CA GLU A 52 1.750 -3.992 -1.181 1.00 0.00 C ATOM 828 C GLU A 52 1.490 -2.917 -2.232 1.00 0.00 C ATOM 829 O GLU A 52 2.136 -1.869 -2.237 1.00 0.00 O ATOM 830 CB GLU A 52 2.569 -5.131 -1.791 1.00 0.00 C ATOM 831 CG GLU A 52 3.786 -4.657 -2.568 1.00 0.00 C ATOM 832 CD GLU A 52 4.601 -5.804 -3.133 1.00 0.00 C ATOM 833 OE1 GLU A 52 5.272 -6.501 -2.344 1.00 0.00 O ATOM 834 OE2 GLU A 52 4.567 -6.005 -4.366 1.00 0.00 O ATOM 0 H GLU A 52 0.334 -5.496 -0.815 1.00 0.00 H new ATOM 0 HA GLU A 52 2.315 -3.546 -0.363 1.00 0.00 H new ATOM 0 HB2 GLU A 52 2.895 -5.800 -0.995 1.00 0.00 H new ATOM 0 HB3 GLU A 52 1.929 -5.713 -2.454 1.00 0.00 H new ATOM 0 HG2 GLU A 52 3.462 -4.010 -3.383 1.00 0.00 H new ATOM 0 HG3 GLU A 52 4.417 -4.055 -1.915 1.00 0.00 H new ATOM 841 N VAL A 53 0.541 -3.185 -3.122 1.00 0.00 N ATOM 842 CA VAL A 53 0.195 -2.242 -4.179 1.00 0.00 C ATOM 843 C VAL A 53 -0.042 -0.846 -3.613 1.00 0.00 C ATOM 844 O VAL A 53 0.592 0.121 -4.033 1.00 0.00 O ATOM 845 CB VAL A 53 -1.063 -2.693 -4.945 1.00 0.00 C ATOM 846 CG1 VAL A 53 -1.460 -1.651 -5.980 1.00 0.00 C ATOM 847 CG2 VAL A 53 -0.829 -4.046 -5.601 1.00 0.00 C ATOM 0 H VAL A 53 -0.003 -4.048 -3.133 1.00 0.00 H new ATOM 0 HA VAL A 53 1.040 -2.214 -4.867 1.00 0.00 H new ATOM 0 HB VAL A 53 -1.884 -2.795 -4.235 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -2.351 -1.987 -6.511 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -1.670 -0.705 -5.482 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -0.644 -1.514 -6.690 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -1.727 -4.350 -6.138 1.00 0.00 H new ATOM 0 HG22 VAL A 53 0.004 -3.972 -6.300 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -0.596 -4.786 -4.835 1.00 0.00 H new ATOM 857 N TRP A 54 -0.959 -0.749 -2.657 1.00 0.00 N ATOM 858 CA TRP A 54 -1.280 0.529 -2.033 1.00 0.00 C ATOM 859 C TRP A 54 -0.013 1.250 -1.585 1.00 0.00 C ATOM 860 O TRP A 54 0.208 2.410 -1.932 1.00 0.00 O ATOM 861 CB TRP A 54 -2.210 0.317 -0.837 1.00 0.00 C ATOM 862 CG TRP A 54 -2.754 1.594 -0.273 1.00 0.00 C ATOM 863 CD1 TRP A 54 -3.899 2.235 -0.651 1.00 0.00 C ATOM 864 CD2 TRP A 54 -2.173 2.387 0.769 1.00 0.00 C ATOM 865 NE1 TRP A 54 -4.066 3.378 0.093 1.00 0.00 N ATOM 866 CE2 TRP A 54 -3.021 3.493 0.972 1.00 0.00 C ATOM 867 CE3 TRP A 54 -1.022 2.268 1.552 1.00 0.00 C ATOM 868 CZ2 TRP A 54 -2.751 4.473 1.924 1.00 0.00 C ATOM 869 CZ3 TRP A 54 -0.755 3.241 2.495 1.00 0.00 C ATOM 870 CH2 TRP A 54 -1.616 4.332 2.676 1.00 0.00 C ATOM 0 H TRP A 54 -1.493 -1.540 -2.297 1.00 0.00 H new ATOM 0 HA TRP A 54 -1.786 1.149 -2.773 1.00 0.00 H new ATOM 0 HB2 TRP A 54 -3.040 -0.320 -1.140 1.00 0.00 H new ATOM 0 HB3 TRP A 54 -1.669 -0.215 -0.055 1.00 0.00 H new ATOM 0 HD1 TRP A 54 -4.574 1.894 -1.422 1.00 0.00 H new ATOM 0 HE1 TRP A 54 -4.842 4.034 0.005 1.00 0.00 H new ATOM 0 HE3 TRP A 54 -0.353 1.430 1.422 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 -3.414 5.314 2.064 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 0.133 3.160 3.104 1.00 0.00 H new ATOM 0 HH2 TRP A 54 -1.379 5.075 3.423 1.00 0.00 H new ATOM 881 N PHE A 55 0.816 0.555 -0.814 1.00 0.00 N ATOM 882 CA PHE A 55 2.062 1.130 -0.319 1.00 0.00 C ATOM 883 C PHE A 55 2.905 1.674 -1.469 1.00 0.00 C ATOM 884 O PHE A 55 3.307 2.838 -1.463 1.00 0.00 O ATOM 885 CB PHE A 55 2.858 0.082 0.460 1.00 0.00 C ATOM 886 CG PHE A 55 2.387 -0.101 1.874 1.00 0.00 C ATOM 887 CD1 PHE A 55 1.076 -0.461 2.141 1.00 0.00 C ATOM 888 CD2 PHE A 55 3.254 0.089 2.938 1.00 0.00 C ATOM 889 CE1 PHE A 55 0.638 -0.630 3.441 1.00 0.00 C ATOM 890 CE2 PHE A 55 2.823 -0.078 4.240 1.00 0.00 C ATOM 891 CZ PHE A 55 1.513 -0.437 4.492 1.00 0.00 C ATOM 0 H PHE A 55 0.648 -0.407 -0.518 1.00 0.00 H new ATOM 0 HA PHE A 55 1.812 1.956 0.347 1.00 0.00 H new ATOM 0 HB2 PHE A 55 2.794 -0.873 -0.062 1.00 0.00 H new ATOM 0 HB3 PHE A 55 3.909 0.370 0.470 1.00 0.00 H new ATOM 0 HD1 PHE A 55 0.387 -0.612 1.323 1.00 0.00 H new ATOM 0 HD2 PHE A 55 4.279 0.371 2.747 1.00 0.00 H new ATOM 0 HE1 PHE A 55 -0.386 -0.912 3.635 1.00 0.00 H new ATOM 0 HE2 PHE A 55 3.510 0.072 5.060 1.00 0.00 H new ATOM 0 HZ PHE A 55 1.174 -0.567 5.509 1.00 0.00 H new ATOM 901 N LYS A 56 3.169 0.824 -2.455 1.00 0.00 N ATOM 902 CA LYS A 56 3.963 1.217 -3.613 1.00 0.00 C ATOM 903 C LYS A 56 3.416 2.496 -4.238 1.00 0.00 C ATOM 904 O LYS A 56 4.136 3.483 -4.386 1.00 0.00 O ATOM 905 CB LYS A 56 3.977 0.094 -4.652 1.00 0.00 C ATOM 906 CG LYS A 56 4.907 -1.053 -4.296 1.00 0.00 C ATOM 907 CD LYS A 56 4.448 -2.358 -4.923 1.00 0.00 C ATOM 908 CE LYS A 56 4.713 -2.382 -6.421 1.00 0.00 C ATOM 909 NZ LYS A 56 6.171 -2.394 -6.725 1.00 0.00 N ATOM 0 H LYS A 56 2.844 -0.143 -2.475 1.00 0.00 H new ATOM 0 HA LYS A 56 4.983 1.405 -3.277 1.00 0.00 H new ATOM 0 HB2 LYS A 56 2.965 -0.293 -4.770 1.00 0.00 H new ATOM 0 HB3 LYS A 56 4.275 0.506 -5.616 1.00 0.00 H new ATOM 0 HG2 LYS A 56 5.917 -0.822 -4.634 1.00 0.00 H new ATOM 0 HG3 LYS A 56 4.951 -1.164 -3.213 1.00 0.00 H new ATOM 0 HD2 LYS A 56 4.964 -3.192 -4.448 1.00 0.00 H new ATOM 0 HD3 LYS A 56 3.383 -2.496 -4.739 1.00 0.00 H new ATOM 0 HE2 LYS A 56 4.243 -3.263 -6.859 1.00 0.00 H new ATOM 0 HE3 LYS A 56 4.252 -1.510 -6.886 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 6.319 -2.713 -7.704 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 6.557 -1.435 -6.611 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 6.656 -3.043 -6.073 1.00 0.00 H new ATOM 923 N ASN A 57 2.138 2.472 -4.603 1.00 0.00 N ATOM 924 CA ASN A 57 1.495 3.631 -5.212 1.00 0.00 C ATOM 925 C ASN A 57 1.699 4.878 -4.356 1.00 0.00 C ATOM 926 O ASN A 57 2.322 5.847 -4.792 1.00 0.00 O ATOM 927 CB ASN A 57 0.000 3.369 -5.403 1.00 0.00 C ATOM 928 CG ASN A 57 -0.294 2.601 -6.677 1.00 0.00 C ATOM 929 OD1 ASN A 57 -0.818 3.157 -7.643 1.00 0.00 O ATOM 930 ND2 ASN A 57 0.043 1.317 -6.685 1.00 0.00 N ATOM 0 H ASN A 57 1.528 1.663 -4.488 1.00 0.00 H new ATOM 0 HA ASN A 57 1.955 3.801 -6.186 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -0.380 2.809 -4.549 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -0.533 4.320 -5.424 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -0.130 0.749 -7.515 1.00 0.00 H new ATOM 0 HD22 ASN A 57 0.475 0.898 -5.862 1.00 0.00 H new ATOM 937 N ARG A 58 1.170 4.846 -3.138 1.00 0.00 N ATOM 938 CA ARG A 58 1.293 5.973 -2.221 1.00 0.00 C ATOM 939 C ARG A 58 2.705 6.551 -2.257 1.00 0.00 C ATOM 940 O ARG A 58 2.888 7.768 -2.295 1.00 0.00 O ATOM 941 CB ARG A 58 0.944 5.540 -0.796 1.00 0.00 C ATOM 942 CG ARG A 58 -0.489 5.057 -0.641 1.00 0.00 C ATOM 943 CD ARG A 58 -1.456 6.222 -0.490 1.00 0.00 C ATOM 944 NE ARG A 58 -1.834 6.790 -1.781 1.00 0.00 N ATOM 945 CZ ARG A 58 -2.639 7.838 -1.915 1.00 0.00 C ATOM 946 NH1 ARG A 58 -3.148 8.429 -0.843 1.00 0.00 N ATOM 947 NH2 ARG A 58 -2.937 8.297 -3.124 1.00 0.00 N ATOM 0 H ARG A 58 0.652 4.052 -2.763 1.00 0.00 H new ATOM 0 HA ARG A 58 0.594 6.746 -2.540 1.00 0.00 H new ATOM 0 HB2 ARG A 58 1.622 4.743 -0.491 1.00 0.00 H new ATOM 0 HB3 ARG A 58 1.112 6.378 -0.119 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -0.769 4.460 -1.509 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -0.563 4.406 0.230 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -2.351 5.885 0.034 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -0.998 6.996 0.126 1.00 0.00 H new ATOM 0 HE ARG A 58 -1.459 6.358 -2.626 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -2.922 8.079 0.088 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -3.766 9.234 -0.949 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -2.548 7.845 -3.951 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -3.555 9.102 -3.226 1.00 0.00 H new