USER MOD reduce.3.24.130724 H: found=0, std=0, add=381, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 382 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= -2.68 K(o=-2.7,f=-8.3!) USER MOD Single : A 24 ASN : amide:sc= -1.6 K(o=-1.6,f=-2.3!) USER MOD Single : A 27 GLN : amide:sc= -0.0635 X(o=-0.063,f=-0.063) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 157:sc= 0.796 (180deg=-0.188) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 131:sc= 1.16 USER MOD Single : A 39 GLN : amide:sc= -0.124 K(o=-0.12,f=-1.4!) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 HIS : no HD1:sc= 0 X(o=0,f=-0.001) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ 163:sc= -0.0101 (180deg=-0.144) USER MOD Single : A 57 ASN : amide:sc= 0 K(o=0,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 189 N PHE A 14 -11.292 1.461 -1.888 1.00 0.00 N ATOM 190 CA PHE A 14 -11.041 1.056 -0.509 1.00 0.00 C ATOM 191 C PHE A 14 -11.928 1.837 0.457 1.00 0.00 C ATOM 192 O PHE A 14 -12.288 2.986 0.198 1.00 0.00 O ATOM 193 CB PHE A 14 -9.569 1.269 -0.153 1.00 0.00 C ATOM 194 CG PHE A 14 -8.620 0.571 -1.084 1.00 0.00 C ATOM 195 CD1 PHE A 14 -8.871 -0.724 -1.508 1.00 0.00 C ATOM 196 CD2 PHE A 14 -7.476 1.210 -1.536 1.00 0.00 C ATOM 197 CE1 PHE A 14 -8.000 -1.369 -2.366 1.00 0.00 C ATOM 198 CE2 PHE A 14 -6.602 0.570 -2.394 1.00 0.00 C ATOM 199 CZ PHE A 14 -6.863 -0.722 -2.808 1.00 0.00 C ATOM 0 HA PHE A 14 -11.280 -0.004 -0.418 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -9.353 2.337 -0.160 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -9.394 0.915 0.863 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -9.758 -1.236 -1.164 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -7.265 2.219 -1.214 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -8.209 -2.378 -2.690 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -5.715 1.080 -2.741 1.00 0.00 H new ATOM 0 HZ PHE A 14 -6.179 -1.225 -3.476 1.00 0.00 H new ATOM 209 N THR A 15 -12.277 1.205 1.573 1.00 0.00 N ATOM 210 CA THR A 15 -13.123 1.838 2.577 1.00 0.00 C ATOM 211 C THR A 15 -12.284 2.552 3.631 1.00 0.00 C ATOM 212 O THR A 15 -11.077 2.329 3.733 1.00 0.00 O ATOM 213 CB THR A 15 -14.034 0.809 3.273 1.00 0.00 C ATOM 214 OG1 THR A 15 -13.239 -0.182 3.933 1.00 0.00 O ATOM 215 CG2 THR A 15 -14.959 0.138 2.269 1.00 0.00 C ATOM 0 H THR A 15 -11.987 0.255 1.804 1.00 0.00 H new ATOM 0 HA THR A 15 -13.743 2.567 2.055 1.00 0.00 H new ATOM 0 HB THR A 15 -14.643 1.335 4.009 1.00 0.00 H new ATOM 0 HG1 THR A 15 -13.826 -0.831 4.374 1.00 0.00 H new ATOM 0 HG21 THR A 15 -15.592 -0.584 2.784 1.00 0.00 H new ATOM 0 HG22 THR A 15 -15.584 0.892 1.790 1.00 0.00 H new ATOM 0 HG23 THR A 15 -14.365 -0.375 1.513 1.00 0.00 H new ATOM 223 N ASP A 16 -12.930 3.410 4.413 1.00 0.00 N ATOM 224 CA ASP A 16 -12.243 4.156 5.461 1.00 0.00 C ATOM 225 C ASP A 16 -11.339 3.238 6.277 1.00 0.00 C ATOM 226 O ASP A 16 -10.143 3.492 6.415 1.00 0.00 O ATOM 227 CB ASP A 16 -13.258 4.840 6.378 1.00 0.00 C ATOM 228 CG ASP A 16 -13.741 6.164 5.820 1.00 0.00 C ATOM 229 OD1 ASP A 16 -14.657 6.152 4.972 1.00 0.00 O ATOM 230 OD2 ASP A 16 -13.203 7.214 6.232 1.00 0.00 O ATOM 0 H ASP A 16 -13.928 3.606 4.341 1.00 0.00 H new ATOM 0 HA ASP A 16 -11.624 4.917 4.986 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -14.112 4.179 6.528 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -12.807 5.004 7.356 1.00 0.00 H new ATOM 235 N GLU A 17 -11.920 2.171 6.818 1.00 0.00 N ATOM 236 CA GLU A 17 -11.165 1.217 7.622 1.00 0.00 C ATOM 237 C GLU A 17 -9.922 0.740 6.877 1.00 0.00 C ATOM 238 O GLU A 17 -8.812 0.789 7.407 1.00 0.00 O ATOM 239 CB GLU A 17 -12.044 0.020 7.990 1.00 0.00 C ATOM 240 CG GLU A 17 -11.267 -1.148 8.575 1.00 0.00 C ATOM 241 CD GLU A 17 -12.170 -2.270 9.050 1.00 0.00 C ATOM 242 OE1 GLU A 17 -13.165 -2.564 8.355 1.00 0.00 O ATOM 243 OE2 GLU A 17 -11.882 -2.853 10.116 1.00 0.00 O ATOM 0 H GLU A 17 -12.909 1.946 6.714 1.00 0.00 H new ATOM 0 HA GLU A 17 -10.848 1.721 8.535 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -12.798 0.341 8.709 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -12.575 -0.317 7.100 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -10.578 -1.534 7.823 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -10.662 -0.795 9.410 1.00 0.00 H new ATOM 250 N GLN A 18 -10.117 0.278 5.647 1.00 0.00 N ATOM 251 CA GLN A 18 -9.012 -0.209 4.829 1.00 0.00 C ATOM 252 C GLN A 18 -7.894 0.826 4.754 1.00 0.00 C ATOM 253 O GLN A 18 -6.718 0.497 4.914 1.00 0.00 O ATOM 254 CB GLN A 18 -9.503 -0.550 3.422 1.00 0.00 C ATOM 255 CG GLN A 18 -10.269 -1.862 3.346 1.00 0.00 C ATOM 256 CD GLN A 18 -10.670 -2.222 1.929 1.00 0.00 C ATOM 257 OE1 GLN A 18 -10.384 -1.487 0.984 1.00 0.00 O ATOM 258 NE2 GLN A 18 -11.337 -3.360 1.774 1.00 0.00 N ATOM 0 H GLN A 18 -11.030 0.230 5.194 1.00 0.00 H new ATOM 0 HA GLN A 18 -8.617 -1.111 5.296 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -10.143 0.256 3.064 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -8.647 -0.599 2.749 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -9.655 -2.662 3.760 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -11.163 -1.793 3.966 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -11.553 -3.939 2.585 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -11.633 -3.655 0.844 1.00 0.00 H new ATOM 267 N LEU A 19 -8.268 2.077 4.508 1.00 0.00 N ATOM 268 CA LEU A 19 -7.296 3.160 4.410 1.00 0.00 C ATOM 269 C LEU A 19 -6.665 3.450 5.769 1.00 0.00 C ATOM 270 O LEU A 19 -5.477 3.756 5.858 1.00 0.00 O ATOM 271 CB LEU A 19 -7.965 4.424 3.866 1.00 0.00 C ATOM 272 CG LEU A 19 -8.213 4.455 2.358 1.00 0.00 C ATOM 273 CD1 LEU A 19 -9.189 5.565 2.000 1.00 0.00 C ATOM 274 CD2 LEU A 19 -6.902 4.632 1.605 1.00 0.00 C ATOM 0 H LEU A 19 -9.237 2.366 4.373 1.00 0.00 H new ATOM 0 HA LEU A 19 -6.509 2.848 3.723 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -8.921 4.553 4.374 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -7.346 5.281 4.130 1.00 0.00 H new ATOM 0 HG LEU A 19 -8.653 3.503 2.062 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -9.353 5.572 0.922 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -10.137 5.395 2.510 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -8.777 6.525 2.310 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -7.098 4.652 0.533 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -6.433 5.569 1.906 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -6.235 3.802 1.837 1.00 0.00 H new ATOM 286 N GLU A 20 -7.469 3.348 6.822 1.00 0.00 N ATOM 287 CA GLU A 20 -6.988 3.598 8.176 1.00 0.00 C ATOM 288 C GLU A 20 -5.790 2.710 8.501 1.00 0.00 C ATOM 289 O GLU A 20 -4.728 3.198 8.885 1.00 0.00 O ATOM 290 CB GLU A 20 -8.106 3.356 9.192 1.00 0.00 C ATOM 291 CG GLU A 20 -7.663 3.520 10.636 1.00 0.00 C ATOM 292 CD GLU A 20 -8.812 3.870 11.562 1.00 0.00 C ATOM 293 OE1 GLU A 20 -9.161 5.065 11.650 1.00 0.00 O ATOM 294 OE2 GLU A 20 -9.361 2.947 12.199 1.00 0.00 O ATOM 0 H GLU A 20 -8.455 3.094 6.764 1.00 0.00 H new ATOM 0 HA GLU A 20 -6.673 4.640 8.235 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -8.924 4.048 8.991 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -8.499 2.349 9.054 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -7.196 2.596 10.976 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -6.904 4.301 10.693 1.00 0.00 H new ATOM 301 N ALA A 21 -5.971 1.403 8.343 1.00 0.00 N ATOM 302 CA ALA A 21 -4.906 0.446 8.618 1.00 0.00 C ATOM 303 C ALA A 21 -3.713 0.673 7.696 1.00 0.00 C ATOM 304 O ALA A 21 -2.590 0.885 8.157 1.00 0.00 O ATOM 305 CB ALA A 21 -5.425 -0.977 8.472 1.00 0.00 C ATOM 0 H ALA A 21 -6.845 0.983 8.026 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.572 0.596 9.645 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.619 -1.681 8.680 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.241 -1.141 9.176 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.787 -1.130 7.455 1.00 0.00 H new ATOM 311 N LEU A 22 -3.962 0.628 6.392 1.00 0.00 N ATOM 312 CA LEU A 22 -2.907 0.828 5.404 1.00 0.00 C ATOM 313 C LEU A 22 -2.065 2.053 5.747 1.00 0.00 C ATOM 314 O LEU A 22 -0.840 1.973 5.830 1.00 0.00 O ATOM 315 CB LEU A 22 -3.512 0.986 4.008 1.00 0.00 C ATOM 316 CG LEU A 22 -4.217 -0.246 3.439 1.00 0.00 C ATOM 317 CD1 LEU A 22 -5.043 0.128 2.218 1.00 0.00 C ATOM 318 CD2 LEU A 22 -3.204 -1.327 3.090 1.00 0.00 C ATOM 0 H LEU A 22 -4.885 0.455 5.994 1.00 0.00 H new ATOM 0 HA LEU A 22 -2.261 -0.050 5.416 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -4.226 1.809 4.034 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -2.718 1.275 3.320 1.00 0.00 H new ATOM 0 HG LEU A 22 -4.890 -0.640 4.201 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -5.537 -0.761 1.827 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -5.794 0.867 2.499 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -4.391 0.547 1.452 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -3.724 -2.196 2.687 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -2.505 -0.944 2.346 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -2.656 -1.616 3.987 1.00 0.00 H new ATOM 330 N GLU A 23 -2.732 3.186 5.948 1.00 0.00 N ATOM 331 CA GLU A 23 -2.044 4.427 6.284 1.00 0.00 C ATOM 332 C GLU A 23 -1.353 4.316 7.640 1.00 0.00 C ATOM 333 O GLU A 23 -0.192 4.695 7.790 1.00 0.00 O ATOM 334 CB GLU A 23 -3.032 5.596 6.297 1.00 0.00 C ATOM 335 CG GLU A 23 -3.174 6.286 4.951 1.00 0.00 C ATOM 336 CD GLU A 23 -4.378 7.207 4.892 1.00 0.00 C ATOM 337 OE1 GLU A 23 -5.462 6.797 5.355 1.00 0.00 O ATOM 338 OE2 GLU A 23 -4.234 8.339 4.384 1.00 0.00 O ATOM 0 H GLU A 23 -3.747 3.270 5.884 1.00 0.00 H new ATOM 0 HA GLU A 23 -1.285 4.610 5.523 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.009 5.232 6.614 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -2.708 6.327 7.038 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -2.271 6.861 4.744 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -3.259 5.533 4.168 1.00 0.00 H new ATOM 345 N ASN A 24 -2.077 3.795 8.626 1.00 0.00 N ATOM 346 CA ASN A 24 -1.535 3.635 9.970 1.00 0.00 C ATOM 347 C ASN A 24 -0.256 2.803 9.946 1.00 0.00 C ATOM 348 O ASN A 24 0.658 3.026 10.741 1.00 0.00 O ATOM 349 CB ASN A 24 -2.569 2.974 10.885 1.00 0.00 C ATOM 350 CG ASN A 24 -3.596 3.962 11.404 1.00 0.00 C ATOM 351 OD1 ASN A 24 -3.323 5.157 11.515 1.00 0.00 O ATOM 352 ND2 ASN A 24 -4.784 3.464 11.725 1.00 0.00 N ATOM 0 H ASN A 24 -3.040 3.477 8.519 1.00 0.00 H new ATOM 0 HA ASN A 24 -1.296 4.625 10.358 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -3.077 2.179 10.340 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -2.059 2.507 11.728 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -5.516 4.079 12.080 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -4.965 2.466 11.616 1.00 0.00 H new ATOM 359 N LEU A 25 -0.198 1.845 9.028 1.00 0.00 N ATOM 360 CA LEU A 25 0.969 0.979 8.899 1.00 0.00 C ATOM 361 C LEU A 25 2.078 1.674 8.114 1.00 0.00 C ATOM 362 O LEU A 25 3.199 1.820 8.601 1.00 0.00 O ATOM 363 CB LEU A 25 0.584 -0.330 8.208 1.00 0.00 C ATOM 364 CG LEU A 25 1.744 -1.204 7.731 1.00 0.00 C ATOM 365 CD1 LEU A 25 2.541 -1.727 8.915 1.00 0.00 C ATOM 366 CD2 LEU A 25 1.229 -2.358 6.882 1.00 0.00 C ATOM 0 H LEU A 25 -0.945 1.648 8.362 1.00 0.00 H new ATOM 0 HA LEU A 25 1.340 0.759 9.900 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -0.026 -0.915 8.896 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -0.043 -0.093 7.349 1.00 0.00 H new ATOM 0 HG LEU A 25 2.404 -0.593 7.116 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.362 -2.347 8.555 1.00 0.00 H new ATOM 0 HD12 LEU A 25 2.942 -0.888 9.483 1.00 0.00 H new ATOM 0 HD13 LEU A 25 1.891 -2.322 9.557 1.00 0.00 H new ATOM 0 HD21 LEU A 25 2.069 -2.969 6.551 1.00 0.00 H new ATOM 0 HD22 LEU A 25 0.546 -2.968 7.473 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.703 -1.964 6.013 1.00 0.00 H new ATOM 378 N PHE A 26 1.756 2.102 6.898 1.00 0.00 N ATOM 379 CA PHE A 26 2.724 2.782 6.046 1.00 0.00 C ATOM 380 C PHE A 26 3.358 3.962 6.778 1.00 0.00 C ATOM 381 O PHE A 26 4.544 4.243 6.611 1.00 0.00 O ATOM 382 CB PHE A 26 2.051 3.267 4.760 1.00 0.00 C ATOM 383 CG PHE A 26 2.990 3.969 3.820 1.00 0.00 C ATOM 384 CD1 PHE A 26 3.549 5.190 4.162 1.00 0.00 C ATOM 385 CD2 PHE A 26 3.313 3.408 2.595 1.00 0.00 C ATOM 386 CE1 PHE A 26 4.413 5.839 3.300 1.00 0.00 C ATOM 387 CE2 PHE A 26 4.177 4.052 1.729 1.00 0.00 C ATOM 388 CZ PHE A 26 4.726 5.269 2.082 1.00 0.00 C ATOM 0 H PHE A 26 0.832 1.990 6.481 1.00 0.00 H new ATOM 0 HA PHE A 26 3.509 2.071 5.791 1.00 0.00 H new ATOM 0 HB2 PHE A 26 1.607 2.414 4.247 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.236 3.943 5.019 1.00 0.00 H new ATOM 0 HD1 PHE A 26 3.307 5.640 5.113 1.00 0.00 H new ATOM 0 HD2 PHE A 26 2.885 2.457 2.314 1.00 0.00 H new ATOM 0 HE1 PHE A 26 4.842 6.790 3.579 1.00 0.00 H new ATOM 0 HE2 PHE A 26 4.422 3.604 0.777 1.00 0.00 H new ATOM 0 HZ PHE A 26 5.400 5.774 1.406 1.00 0.00 H new ATOM 398 N GLN A 27 2.558 4.647 7.587 1.00 0.00 N ATOM 399 CA GLN A 27 3.040 5.797 8.344 1.00 0.00 C ATOM 400 C GLN A 27 4.180 5.397 9.275 1.00 0.00 C ATOM 401 O GLN A 27 5.294 5.907 9.161 1.00 0.00 O ATOM 402 CB GLN A 27 1.899 6.417 9.152 1.00 0.00 C ATOM 403 CG GLN A 27 0.973 7.293 8.324 1.00 0.00 C ATOM 404 CD GLN A 27 1.619 8.601 7.913 1.00 0.00 C ATOM 405 OE1 GLN A 27 1.894 9.461 8.751 1.00 0.00 O ATOM 406 NE2 GLN A 27 1.865 8.760 6.618 1.00 0.00 N ATOM 0 H GLN A 27 1.573 4.427 7.736 1.00 0.00 H new ATOM 0 HA GLN A 27 3.416 6.535 7.635 1.00 0.00 H new ATOM 0 HB2 GLN A 27 1.316 5.619 9.612 1.00 0.00 H new ATOM 0 HB3 GLN A 27 2.320 7.012 9.962 1.00 0.00 H new ATOM 0 HG2 GLN A 27 0.666 6.748 7.432 1.00 0.00 H new ATOM 0 HG3 GLN A 27 0.069 7.503 8.897 1.00 0.00 H new ATOM 0 HE21 GLN A 27 1.621 8.022 5.958 1.00 0.00 H new ATOM 0 HE22 GLN A 27 2.298 9.621 6.283 1.00 0.00 H new ATOM 415 N GLU A 28 3.892 4.481 10.195 1.00 0.00 N ATOM 416 CA GLU A 28 4.894 4.015 11.146 1.00 0.00 C ATOM 417 C GLU A 28 6.099 3.423 10.421 1.00 0.00 C ATOM 418 O GLU A 28 7.246 3.720 10.754 1.00 0.00 O ATOM 419 CB GLU A 28 4.288 2.971 12.088 1.00 0.00 C ATOM 420 CG GLU A 28 3.667 1.787 11.365 1.00 0.00 C ATOM 421 CD GLU A 28 3.133 0.737 12.319 1.00 0.00 C ATOM 422 OE1 GLU A 28 2.153 1.030 13.036 1.00 0.00 O ATOM 423 OE2 GLU A 28 3.694 -0.378 12.350 1.00 0.00 O ATOM 0 H GLU A 28 2.975 4.048 10.301 1.00 0.00 H new ATOM 0 HA GLU A 28 5.229 4.872 11.731 1.00 0.00 H new ATOM 0 HB2 GLU A 28 5.064 2.608 12.762 1.00 0.00 H new ATOM 0 HB3 GLU A 28 3.527 3.449 12.705 1.00 0.00 H new ATOM 0 HG2 GLU A 28 2.856 2.140 10.728 1.00 0.00 H new ATOM 0 HG3 GLU A 28 4.412 1.334 10.711 1.00 0.00 H new ATOM 430 N THR A 29 5.829 2.582 9.427 1.00 0.00 N ATOM 431 CA THR A 29 6.890 1.947 8.655 1.00 0.00 C ATOM 432 C THR A 29 6.617 2.049 7.158 1.00 0.00 C ATOM 433 O THR A 29 5.513 1.760 6.697 1.00 0.00 O ATOM 434 CB THR A 29 7.050 0.463 9.036 1.00 0.00 C ATOM 435 OG1 THR A 29 8.214 -0.082 8.405 1.00 0.00 O ATOM 436 CG2 THR A 29 5.823 -0.337 8.626 1.00 0.00 C ATOM 0 H THR A 29 4.885 2.325 9.138 1.00 0.00 H new ATOM 0 HA THR A 29 7.813 2.477 8.890 1.00 0.00 H new ATOM 0 HB THR A 29 7.160 0.399 10.119 1.00 0.00 H new ATOM 0 HG1 THR A 29 8.309 -1.025 8.653 1.00 0.00 H new ATOM 0 HG21 THR A 29 5.960 -1.382 8.905 1.00 0.00 H new ATOM 0 HG22 THR A 29 4.943 0.062 9.131 1.00 0.00 H new ATOM 0 HG23 THR A 29 5.686 -0.265 7.547 1.00 0.00 H new ATOM 444 N LYS A 30 7.631 2.459 6.404 1.00 0.00 N ATOM 445 CA LYS A 30 7.502 2.597 4.958 1.00 0.00 C ATOM 446 C LYS A 30 7.395 1.231 4.288 1.00 0.00 C ATOM 447 O LYS A 30 6.643 1.057 3.329 1.00 0.00 O ATOM 448 CB LYS A 30 8.698 3.364 4.389 1.00 0.00 C ATOM 449 CG LYS A 30 8.550 4.873 4.474 1.00 0.00 C ATOM 450 CD LYS A 30 9.361 5.574 3.397 1.00 0.00 C ATOM 451 CE LYS A 30 8.699 5.454 2.033 1.00 0.00 C ATOM 452 NZ LYS A 30 7.584 6.428 1.871 1.00 0.00 N ATOM 0 H LYS A 30 8.552 2.702 6.770 1.00 0.00 H new ATOM 0 HA LYS A 30 6.589 3.155 4.752 1.00 0.00 H new ATOM 0 HB2 LYS A 30 9.599 3.065 4.925 1.00 0.00 H new ATOM 0 HB3 LYS A 30 8.838 3.079 3.346 1.00 0.00 H new ATOM 0 HG2 LYS A 30 7.499 5.143 4.373 1.00 0.00 H new ATOM 0 HG3 LYS A 30 8.874 5.217 5.456 1.00 0.00 H new ATOM 0 HD2 LYS A 30 9.477 6.627 3.655 1.00 0.00 H new ATOM 0 HD3 LYS A 30 10.362 5.144 3.356 1.00 0.00 H new ATOM 0 HE2 LYS A 30 9.442 5.619 1.253 1.00 0.00 H new ATOM 0 HE3 LYS A 30 8.319 4.441 1.902 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 7.417 6.599 0.859 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 6.721 6.042 2.304 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 7.835 7.323 2.337 1.00 0.00 H new ATOM 466 N TYR A 31 8.150 0.266 4.801 1.00 0.00 N ATOM 467 CA TYR A 31 8.140 -1.085 4.252 1.00 0.00 C ATOM 468 C TYR A 31 7.883 -2.116 5.346 1.00 0.00 C ATOM 469 O TYR A 31 8.770 -2.469 6.123 1.00 0.00 O ATOM 470 CB TYR A 31 9.469 -1.384 3.555 1.00 0.00 C ATOM 471 CG TYR A 31 9.843 -0.366 2.501 1.00 0.00 C ATOM 472 CD1 TYR A 31 10.508 0.804 2.843 1.00 0.00 C ATOM 473 CD2 TYR A 31 9.532 -0.576 1.164 1.00 0.00 C ATOM 474 CE1 TYR A 31 10.851 1.737 1.884 1.00 0.00 C ATOM 475 CE2 TYR A 31 9.872 0.350 0.197 1.00 0.00 C ATOM 476 CZ TYR A 31 10.531 1.506 0.562 1.00 0.00 C ATOM 477 OH TYR A 31 10.872 2.432 -0.397 1.00 0.00 O ATOM 0 H TYR A 31 8.776 0.394 5.596 1.00 0.00 H new ATOM 0 HA TYR A 31 7.332 -1.148 3.523 1.00 0.00 H new ATOM 0 HB2 TYR A 31 10.260 -1.427 4.303 1.00 0.00 H new ATOM 0 HB3 TYR A 31 9.413 -2.370 3.093 1.00 0.00 H new ATOM 0 HD1 TYR A 31 10.761 0.988 3.877 1.00 0.00 H new ATOM 0 HD2 TYR A 31 9.015 -1.479 0.875 1.00 0.00 H new ATOM 0 HE1 TYR A 31 11.367 2.642 2.167 1.00 0.00 H new ATOM 0 HE2 TYR A 31 9.623 0.170 -0.839 1.00 0.00 H new ATOM 0 HH TYR A 31 10.576 2.117 -1.276 1.00 0.00 H new ATOM 487 N PRO A 32 6.639 -2.613 5.409 1.00 0.00 N ATOM 488 CA PRO A 32 6.234 -3.612 6.402 1.00 0.00 C ATOM 489 C PRO A 32 6.871 -4.974 6.147 1.00 0.00 C ATOM 490 O PRO A 32 7.724 -5.117 5.271 1.00 0.00 O ATOM 491 CB PRO A 32 4.716 -3.691 6.229 1.00 0.00 C ATOM 492 CG PRO A 32 4.472 -3.260 4.823 1.00 0.00 C ATOM 493 CD PRO A 32 5.531 -2.238 4.514 1.00 0.00 C ATOM 0 HA PRO A 32 6.547 -3.335 7.409 1.00 0.00 H new ATOM 0 HB2 PRO A 32 4.350 -4.703 6.402 1.00 0.00 H new ATOM 0 HB3 PRO A 32 4.202 -3.041 6.937 1.00 0.00 H new ATOM 0 HG2 PRO A 32 4.535 -4.106 4.139 1.00 0.00 H new ATOM 0 HG3 PRO A 32 3.475 -2.834 4.713 1.00 0.00 H new ATOM 0 HD2 PRO A 32 5.831 -2.274 3.467 1.00 0.00 H new ATOM 0 HD3 PRO A 32 5.181 -1.225 4.711 1.00 0.00 H new ATOM 501 N ASP A 33 6.450 -5.972 6.916 1.00 0.00 N ATOM 502 CA ASP A 33 6.978 -7.324 6.772 1.00 0.00 C ATOM 503 C ASP A 33 5.884 -8.291 6.331 1.00 0.00 C ATOM 504 O ASP A 33 4.694 -8.000 6.462 1.00 0.00 O ATOM 505 CB ASP A 33 7.593 -7.797 8.090 1.00 0.00 C ATOM 506 CG ASP A 33 6.639 -7.654 9.259 1.00 0.00 C ATOM 507 OD1 ASP A 33 6.488 -6.523 9.767 1.00 0.00 O ATOM 508 OD2 ASP A 33 6.042 -8.673 9.665 1.00 0.00 O ATOM 0 H ASP A 33 5.745 -5.870 7.646 1.00 0.00 H new ATOM 0 HA ASP A 33 7.752 -7.305 6.005 1.00 0.00 H new ATOM 0 HB2 ASP A 33 7.891 -8.841 7.994 1.00 0.00 H new ATOM 0 HB3 ASP A 33 8.498 -7.224 8.291 1.00 0.00 H new ATOM 513 N VAL A 34 6.293 -9.441 5.807 1.00 0.00 N ATOM 514 CA VAL A 34 5.348 -10.451 5.346 1.00 0.00 C ATOM 515 C VAL A 34 4.397 -10.864 6.464 1.00 0.00 C ATOM 516 O VAL A 34 3.264 -11.271 6.211 1.00 0.00 O ATOM 517 CB VAL A 34 6.076 -11.701 4.818 1.00 0.00 C ATOM 518 CG1 VAL A 34 7.002 -12.270 5.882 1.00 0.00 C ATOM 519 CG2 VAL A 34 5.071 -12.748 4.359 1.00 0.00 C ATOM 0 H VAL A 34 7.273 -9.697 5.691 1.00 0.00 H new ATOM 0 HA VAL A 34 4.776 -10.003 4.533 1.00 0.00 H new ATOM 0 HB VAL A 34 6.683 -11.411 3.960 1.00 0.00 H new ATOM 0 HG11 VAL A 34 7.507 -13.153 5.490 1.00 0.00 H new ATOM 0 HG12 VAL A 34 7.743 -11.520 6.158 1.00 0.00 H new ATOM 0 HG13 VAL A 34 6.420 -12.546 6.761 1.00 0.00 H new ATOM 0 HG21 VAL A 34 5.602 -13.625 3.989 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.436 -13.035 5.197 1.00 0.00 H new ATOM 0 HG23 VAL A 34 4.453 -12.335 3.562 1.00 0.00 H new ATOM 529 N GLY A 35 4.867 -10.756 7.703 1.00 0.00 N ATOM 530 CA GLY A 35 4.045 -11.122 8.842 1.00 0.00 C ATOM 531 C GLY A 35 2.967 -10.097 9.133 1.00 0.00 C ATOM 532 O GLY A 35 1.817 -10.451 9.398 1.00 0.00 O ATOM 0 H GLY A 35 5.802 -10.422 7.938 1.00 0.00 H new ATOM 0 HA2 GLY A 35 3.580 -12.090 8.655 1.00 0.00 H new ATOM 0 HA3 GLY A 35 4.679 -11.238 9.721 1.00 0.00 H new ATOM 536 N THR A 36 3.337 -8.821 9.084 1.00 0.00 N ATOM 537 CA THR A 36 2.394 -7.741 9.347 1.00 0.00 C ATOM 538 C THR A 36 1.383 -7.606 8.213 1.00 0.00 C ATOM 539 O THR A 36 0.218 -7.283 8.444 1.00 0.00 O ATOM 540 CB THR A 36 3.119 -6.395 9.536 1.00 0.00 C ATOM 541 OG1 THR A 36 4.103 -6.510 10.570 1.00 0.00 O ATOM 542 CG2 THR A 36 2.132 -5.293 9.889 1.00 0.00 C ATOM 0 H THR A 36 4.283 -8.510 8.865 1.00 0.00 H new ATOM 0 HA THR A 36 1.871 -7.996 10.269 1.00 0.00 H new ATOM 0 HB THR A 36 3.608 -6.136 8.597 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.957 -6.151 10.250 1.00 0.00 H new ATOM 0 HG21 THR A 36 2.668 -4.352 10.017 1.00 0.00 H new ATOM 0 HG22 THR A 36 1.402 -5.188 9.087 1.00 0.00 H new ATOM 0 HG23 THR A 36 1.619 -5.548 10.816 1.00 0.00 H new ATOM 550 N ARG A 37 1.837 -7.855 6.989 1.00 0.00 N ATOM 551 CA ARG A 37 0.972 -7.761 5.820 1.00 0.00 C ATOM 552 C ARG A 37 -0.118 -8.828 5.862 1.00 0.00 C ATOM 553 O ARG A 37 -1.289 -8.542 5.615 1.00 0.00 O ATOM 554 CB ARG A 37 1.794 -7.906 4.538 1.00 0.00 C ATOM 555 CG ARG A 37 2.625 -6.678 4.205 1.00 0.00 C ATOM 556 CD ARG A 37 3.128 -6.718 2.770 1.00 0.00 C ATOM 557 NE ARG A 37 3.981 -7.877 2.521 1.00 0.00 N ATOM 558 CZ ARG A 37 4.454 -8.197 1.322 1.00 0.00 C ATOM 559 NH1 ARG A 37 4.160 -7.448 0.268 1.00 0.00 N ATOM 560 NH2 ARG A 37 5.224 -9.267 1.175 1.00 0.00 N ATOM 0 H ARG A 37 2.799 -8.123 6.782 1.00 0.00 H new ATOM 0 HA ARG A 37 0.496 -6.780 5.829 1.00 0.00 H new ATOM 0 HB2 ARG A 37 2.456 -8.766 4.636 1.00 0.00 H new ATOM 0 HB3 ARG A 37 1.121 -8.115 3.707 1.00 0.00 H new ATOM 0 HG2 ARG A 37 2.026 -5.780 4.357 1.00 0.00 H new ATOM 0 HG3 ARG A 37 3.473 -6.615 4.887 1.00 0.00 H new ATOM 0 HD2 ARG A 37 2.278 -6.741 2.088 1.00 0.00 H new ATOM 0 HD3 ARG A 37 3.684 -5.806 2.555 1.00 0.00 H new ATOM 0 HE ARG A 37 4.227 -8.473 3.311 1.00 0.00 H new ATOM 0 HH11 ARG A 37 3.569 -6.624 0.377 1.00 0.00 H new ATOM 0 HH12 ARG A 37 4.525 -7.696 -0.652 1.00 0.00 H new ATOM 0 HH21 ARG A 37 5.453 -9.845 1.983 1.00 0.00 H new ATOM 0 HH22 ARG A 37 5.587 -9.512 0.254 1.00 0.00 H new ATOM 574 N GLU A 38 0.278 -10.058 6.176 1.00 0.00 N ATOM 575 CA GLU A 38 -0.666 -11.167 6.248 1.00 0.00 C ATOM 576 C GLU A 38 -1.810 -10.847 7.206 1.00 0.00 C ATOM 577 O GLU A 38 -2.982 -10.986 6.857 1.00 0.00 O ATOM 578 CB GLU A 38 0.048 -12.444 6.698 1.00 0.00 C ATOM 579 CG GLU A 38 0.769 -13.167 5.573 1.00 0.00 C ATOM 580 CD GLU A 38 1.116 -14.599 5.928 1.00 0.00 C ATOM 581 OE1 GLU A 38 2.064 -14.802 6.715 1.00 0.00 O ATOM 582 OE2 GLU A 38 0.441 -15.518 5.418 1.00 0.00 O ATOM 0 H GLU A 38 1.244 -10.311 6.384 1.00 0.00 H new ATOM 0 HA GLU A 38 -1.082 -11.322 5.252 1.00 0.00 H new ATOM 0 HB2 GLU A 38 0.768 -12.192 7.477 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -0.681 -13.120 7.144 1.00 0.00 H new ATOM 0 HG2 GLU A 38 0.143 -13.159 4.681 1.00 0.00 H new ATOM 0 HG3 GLU A 38 1.683 -12.626 5.325 1.00 0.00 H new ATOM 589 N GLN A 39 -1.460 -10.418 8.414 1.00 0.00 N ATOM 590 CA GLN A 39 -2.457 -10.079 9.423 1.00 0.00 C ATOM 591 C GLN A 39 -3.267 -8.858 8.998 1.00 0.00 C ATOM 592 O GLN A 39 -4.497 -8.862 9.066 1.00 0.00 O ATOM 593 CB GLN A 39 -1.782 -9.815 10.769 1.00 0.00 C ATOM 594 CG GLN A 39 -1.643 -11.057 11.635 1.00 0.00 C ATOM 595 CD GLN A 39 -1.560 -10.732 13.113 1.00 0.00 C ATOM 596 OE1 GLN A 39 -2.141 -9.751 13.579 1.00 0.00 O ATOM 597 NE2 GLN A 39 -0.836 -11.556 13.861 1.00 0.00 N ATOM 0 H GLN A 39 -0.494 -10.297 8.718 1.00 0.00 H new ATOM 0 HA GLN A 39 -3.136 -10.925 9.526 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -0.793 -9.393 10.593 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -2.357 -9.065 11.313 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -2.494 -11.715 11.459 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -0.749 -11.605 11.337 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -0.371 -12.357 13.434 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -0.745 -11.388 14.863 1.00 0.00 H new ATOM 606 N LEU A 40 -2.571 -7.815 8.562 1.00 0.00 N ATOM 607 CA LEU A 40 -3.225 -6.586 8.126 1.00 0.00 C ATOM 608 C LEU A 40 -4.270 -6.876 7.053 1.00 0.00 C ATOM 609 O LEU A 40 -5.411 -6.425 7.145 1.00 0.00 O ATOM 610 CB LEU A 40 -2.190 -5.595 7.592 1.00 0.00 C ATOM 611 CG LEU A 40 -2.725 -4.224 7.178 1.00 0.00 C ATOM 612 CD1 LEU A 40 -2.774 -3.286 8.374 1.00 0.00 C ATOM 613 CD2 LEU A 40 -1.869 -3.631 6.068 1.00 0.00 C ATOM 0 H LEU A 40 -1.553 -7.795 8.501 1.00 0.00 H new ATOM 0 HA LEU A 40 -3.728 -6.147 8.987 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -1.427 -5.449 8.357 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -1.696 -6.045 6.731 1.00 0.00 H new ATOM 0 HG LEU A 40 -3.740 -4.350 6.800 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -3.157 -2.315 8.060 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -3.429 -3.705 9.138 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -1.771 -3.165 8.783 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -2.264 -2.655 5.786 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -0.843 -3.519 6.420 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -1.886 -4.293 5.203 1.00 0.00 H new ATOM 625 N ALA A 41 -3.871 -7.634 6.037 1.00 0.00 N ATOM 626 CA ALA A 41 -4.773 -7.988 4.948 1.00 0.00 C ATOM 627 C ALA A 41 -6.096 -8.525 5.484 1.00 0.00 C ATOM 628 O ALA A 41 -7.151 -7.924 5.275 1.00 0.00 O ATOM 629 CB ALA A 41 -4.119 -9.012 4.032 1.00 0.00 C ATOM 0 H ALA A 41 -2.929 -8.015 5.945 1.00 0.00 H new ATOM 0 HA ALA A 41 -4.982 -7.085 4.375 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -4.804 -9.267 3.223 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -3.204 -8.594 3.614 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -3.880 -9.910 4.602 1.00 0.00 H new ATOM 635 N ARG A 42 -6.034 -9.658 6.175 1.00 0.00 N ATOM 636 CA ARG A 42 -7.228 -10.276 6.739 1.00 0.00 C ATOM 637 C ARG A 42 -8.005 -9.278 7.592 1.00 0.00 C ATOM 638 O ARG A 42 -9.237 -9.281 7.604 1.00 0.00 O ATOM 639 CB ARG A 42 -6.847 -11.495 7.582 1.00 0.00 C ATOM 640 CG ARG A 42 -6.571 -12.742 6.758 1.00 0.00 C ATOM 641 CD ARG A 42 -6.843 -14.008 7.556 1.00 0.00 C ATOM 642 NE ARG A 42 -6.009 -14.090 8.753 1.00 0.00 N ATOM 643 CZ ARG A 42 -6.317 -14.827 9.814 1.00 0.00 C ATOM 644 NH1 ARG A 42 -7.433 -15.543 9.827 1.00 0.00 N ATOM 645 NH2 ARG A 42 -5.507 -14.850 10.865 1.00 0.00 N ATOM 0 H ARG A 42 -5.169 -10.167 6.358 1.00 0.00 H new ATOM 0 HA ARG A 42 -7.865 -10.597 5.915 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -5.962 -11.256 8.172 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -7.652 -11.706 8.286 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -7.194 -12.734 5.863 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -5.533 -12.737 6.424 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -7.894 -14.036 7.844 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -6.661 -14.879 6.927 1.00 0.00 H new ATOM 0 HE ARG A 42 -5.143 -13.552 8.775 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -8.058 -15.529 9.021 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -7.667 -16.108 10.643 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -4.647 -14.301 10.858 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -5.744 -15.416 11.679 1.00 0.00 H new ATOM 659 N LYS A 43 -7.279 -8.424 8.304 1.00 0.00 N ATOM 660 CA LYS A 43 -7.899 -7.419 9.160 1.00 0.00 C ATOM 661 C LYS A 43 -8.689 -6.411 8.330 1.00 0.00 C ATOM 662 O LYS A 43 -9.775 -5.985 8.724 1.00 0.00 O ATOM 663 CB LYS A 43 -6.833 -6.692 9.983 1.00 0.00 C ATOM 664 CG LYS A 43 -7.365 -5.489 10.741 1.00 0.00 C ATOM 665 CD LYS A 43 -6.532 -5.195 11.977 1.00 0.00 C ATOM 666 CE LYS A 43 -6.887 -3.844 12.580 1.00 0.00 C ATOM 667 NZ LYS A 43 -6.059 -3.537 13.780 1.00 0.00 N ATOM 0 H LYS A 43 -6.259 -8.407 8.306 1.00 0.00 H new ATOM 0 HA LYS A 43 -8.587 -7.928 9.835 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -6.394 -7.393 10.693 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -6.032 -6.367 9.319 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -7.367 -4.617 10.087 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -8.399 -5.670 11.033 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -6.690 -5.978 12.718 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -5.474 -5.212 11.716 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -6.745 -3.064 11.832 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -7.942 -3.835 12.855 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -6.331 -2.609 14.161 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -6.213 -4.267 14.504 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -5.054 -3.520 13.513 1.00 0.00 H new ATOM 681 N VAL A 44 -8.138 -6.036 7.180 1.00 0.00 N ATOM 682 CA VAL A 44 -8.793 -5.081 6.295 1.00 0.00 C ATOM 683 C VAL A 44 -9.590 -5.795 5.209 1.00 0.00 C ATOM 684 O VAL A 44 -10.156 -5.160 4.319 1.00 0.00 O ATOM 685 CB VAL A 44 -7.771 -4.139 5.630 1.00 0.00 C ATOM 686 CG1 VAL A 44 -7.013 -3.345 6.683 1.00 0.00 C ATOM 687 CG2 VAL A 44 -6.811 -4.929 4.754 1.00 0.00 C ATOM 0 H VAL A 44 -7.240 -6.379 6.840 1.00 0.00 H new ATOM 0 HA VAL A 44 -9.471 -4.492 6.912 1.00 0.00 H new ATOM 0 HB VAL A 44 -8.310 -3.435 4.996 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -6.296 -2.685 6.195 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -7.716 -2.749 7.265 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -6.483 -4.031 7.344 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -6.096 -4.248 4.292 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -6.277 -5.657 5.364 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -7.371 -5.449 3.977 1.00 0.00 H new ATOM 697 N HIS A 45 -9.630 -7.122 5.288 1.00 0.00 N ATOM 698 CA HIS A 45 -10.359 -7.924 4.312 1.00 0.00 C ATOM 699 C HIS A 45 -9.774 -7.744 2.915 1.00 0.00 C ATOM 700 O HIS A 45 -10.504 -7.523 1.948 1.00 0.00 O ATOM 701 CB HIS A 45 -11.840 -7.542 4.311 1.00 0.00 C ATOM 702 CG HIS A 45 -12.549 -7.889 5.583 1.00 0.00 C ATOM 703 ND1 HIS A 45 -12.741 -9.187 6.008 1.00 0.00 N ATOM 704 CD2 HIS A 45 -13.112 -7.099 6.527 1.00 0.00 C ATOM 705 CE1 HIS A 45 -13.393 -9.180 7.157 1.00 0.00 C ATOM 706 NE2 HIS A 45 -13.630 -7.925 7.494 1.00 0.00 N ATOM 0 H HIS A 45 -9.166 -7.664 6.017 1.00 0.00 H new ATOM 0 HA HIS A 45 -10.262 -8.972 4.595 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -11.930 -6.470 4.135 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -12.336 -8.044 3.480 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -13.147 -6.020 6.521 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -13.683 -10.052 7.724 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -14.118 -7.619 8.336 1.00 0.00 H new ATOM 715 N LEU A 46 -8.452 -7.838 2.815 1.00 0.00 N ATOM 716 CA LEU A 46 -7.768 -7.685 1.536 1.00 0.00 C ATOM 717 C LEU A 46 -6.708 -8.766 1.353 1.00 0.00 C ATOM 718 O LEU A 46 -6.447 -9.554 2.262 1.00 0.00 O ATOM 719 CB LEU A 46 -7.124 -6.301 1.442 1.00 0.00 C ATOM 720 CG LEU A 46 -8.080 -5.110 1.513 1.00 0.00 C ATOM 721 CD1 LEU A 46 -7.303 -3.807 1.623 1.00 0.00 C ATOM 722 CD2 LEU A 46 -8.994 -5.086 0.297 1.00 0.00 C ATOM 0 H LEU A 46 -7.833 -8.020 3.605 1.00 0.00 H new ATOM 0 HA LEU A 46 -8.507 -7.789 0.742 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -6.396 -6.206 2.248 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -6.571 -6.242 0.504 1.00 0.00 H new ATOM 0 HG LEU A 46 -8.697 -5.218 2.405 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -8.000 -2.971 1.672 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -6.691 -3.823 2.525 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -6.660 -3.692 0.750 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -9.667 -4.232 0.365 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -8.393 -5.003 -0.608 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -9.578 -6.006 0.262 1.00 0.00 H new ATOM 734 N ARG A 47 -6.098 -8.795 0.173 1.00 0.00 N ATOM 735 CA ARG A 47 -5.064 -9.778 -0.129 1.00 0.00 C ATOM 736 C ARG A 47 -3.673 -9.188 0.085 1.00 0.00 C ATOM 737 O ARG A 47 -3.411 -8.044 -0.285 1.00 0.00 O ATOM 738 CB ARG A 47 -5.204 -10.270 -1.571 1.00 0.00 C ATOM 739 CG ARG A 47 -6.444 -11.117 -1.807 1.00 0.00 C ATOM 740 CD ARG A 47 -6.185 -12.583 -1.498 1.00 0.00 C ATOM 741 NE ARG A 47 -7.350 -13.417 -1.782 1.00 0.00 N ATOM 742 CZ ARG A 47 -7.287 -14.732 -1.956 1.00 0.00 C ATOM 743 NH1 ARG A 47 -6.123 -15.361 -1.874 1.00 0.00 N ATOM 744 NH2 ARG A 47 -8.392 -15.422 -2.212 1.00 0.00 N ATOM 0 H ARG A 47 -6.302 -8.149 -0.590 1.00 0.00 H new ATOM 0 HA ARG A 47 -5.191 -10.621 0.550 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -5.230 -9.409 -2.239 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -4.321 -10.852 -1.835 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -7.260 -10.751 -1.183 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -6.764 -11.014 -2.844 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -5.337 -12.933 -2.086 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -5.911 -12.689 -0.448 1.00 0.00 H new ATOM 0 HE ARG A 47 -8.262 -12.965 -1.850 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -5.272 -14.835 -1.677 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -6.079 -16.371 -2.008 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -9.290 -14.942 -2.275 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -8.343 -16.432 -2.346 1.00 0.00 H new ATOM 758 N GLU A 48 -2.787 -9.976 0.685 1.00 0.00 N ATOM 759 CA GLU A 48 -1.424 -9.531 0.950 1.00 0.00 C ATOM 760 C GLU A 48 -0.871 -8.741 -0.233 1.00 0.00 C ATOM 761 O GLU A 48 -0.217 -7.714 -0.055 1.00 0.00 O ATOM 762 CB GLU A 48 -0.520 -10.729 1.244 1.00 0.00 C ATOM 763 CG GLU A 48 -0.873 -11.457 2.531 1.00 0.00 C ATOM 764 CD GLU A 48 -1.928 -12.527 2.325 1.00 0.00 C ATOM 765 OE1 GLU A 48 -1.778 -13.335 1.385 1.00 0.00 O ATOM 766 OE2 GLU A 48 -2.903 -12.556 3.105 1.00 0.00 O ATOM 0 H GLU A 48 -2.989 -10.926 0.997 1.00 0.00 H new ATOM 0 HA GLU A 48 -1.445 -8.879 1.823 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -0.579 -11.431 0.412 1.00 0.00 H new ATOM 0 HB3 GLU A 48 0.514 -10.388 1.301 1.00 0.00 H new ATOM 0 HG2 GLU A 48 0.026 -11.914 2.944 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -1.231 -10.736 3.266 1.00 0.00 H new ATOM 773 N GLU A 49 -1.139 -9.229 -1.440 1.00 0.00 N ATOM 774 CA GLU A 49 -0.667 -8.570 -2.652 1.00 0.00 C ATOM 775 C GLU A 49 -1.255 -7.167 -2.773 1.00 0.00 C ATOM 776 O GLU A 49 -0.538 -6.201 -3.035 1.00 0.00 O ATOM 777 CB GLU A 49 -1.035 -9.397 -3.886 1.00 0.00 C ATOM 778 CG GLU A 49 -2.524 -9.672 -4.013 1.00 0.00 C ATOM 779 CD GLU A 49 -2.824 -10.853 -4.915 1.00 0.00 C ATOM 780 OE1 GLU A 49 -2.732 -12.003 -4.436 1.00 0.00 O ATOM 781 OE2 GLU A 49 -3.151 -10.628 -6.099 1.00 0.00 O ATOM 0 H GLU A 49 -1.680 -10.078 -1.605 1.00 0.00 H new ATOM 0 HA GLU A 49 0.418 -8.487 -2.590 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -0.693 -8.873 -4.779 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -0.501 -10.346 -3.849 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -2.941 -9.860 -3.024 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -3.021 -8.785 -4.405 1.00 0.00 H new ATOM 788 N LYS A 50 -2.565 -7.063 -2.580 1.00 0.00 N ATOM 789 CA LYS A 50 -3.252 -5.780 -2.666 1.00 0.00 C ATOM 790 C LYS A 50 -2.646 -4.772 -1.695 1.00 0.00 C ATOM 791 O LYS A 50 -2.404 -3.619 -2.052 1.00 0.00 O ATOM 792 CB LYS A 50 -4.744 -5.956 -2.371 1.00 0.00 C ATOM 793 CG LYS A 50 -5.534 -6.517 -3.540 1.00 0.00 C ATOM 794 CD LYS A 50 -5.949 -5.423 -4.509 1.00 0.00 C ATOM 795 CE LYS A 50 -7.153 -5.841 -5.339 1.00 0.00 C ATOM 796 NZ LYS A 50 -7.378 -4.926 -6.492 1.00 0.00 N ATOM 0 H LYS A 50 -3.173 -7.853 -2.363 1.00 0.00 H new ATOM 0 HA LYS A 50 -3.131 -5.399 -3.680 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -4.860 -6.619 -1.514 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -5.166 -4.992 -2.088 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -4.932 -7.259 -4.064 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -6.421 -7.030 -3.168 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -6.186 -4.515 -3.955 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -5.115 -5.185 -5.170 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -7.006 -6.857 -5.705 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -8.042 -5.855 -4.708 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -8.207 -5.246 -7.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -7.544 -3.961 -6.142 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -6.540 -4.932 -7.108 1.00 0.00 H new ATOM 810 N VAL A 51 -2.402 -5.215 -0.466 1.00 0.00 N ATOM 811 CA VAL A 51 -1.821 -4.352 0.556 1.00 0.00 C ATOM 812 C VAL A 51 -0.572 -3.649 0.037 1.00 0.00 C ATOM 813 O VAL A 51 -0.420 -2.438 0.194 1.00 0.00 O ATOM 814 CB VAL A 51 -1.459 -5.149 1.824 1.00 0.00 C ATOM 815 CG1 VAL A 51 -0.764 -4.253 2.838 1.00 0.00 C ATOM 816 CG2 VAL A 51 -2.702 -5.785 2.426 1.00 0.00 C ATOM 0 H VAL A 51 -2.597 -6.166 -0.154 1.00 0.00 H new ATOM 0 HA VAL A 51 -2.576 -3.607 0.807 1.00 0.00 H new ATOM 0 HB VAL A 51 -0.769 -5.946 1.547 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -0.516 -4.833 3.727 1.00 0.00 H new ATOM 0 HG12 VAL A 51 0.150 -3.850 2.401 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -1.427 -3.433 3.114 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -2.428 -6.344 3.321 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -3.418 -5.006 2.690 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -3.153 -6.461 1.700 1.00 0.00 H new ATOM 826 N GLU A 52 0.318 -4.417 -0.583 1.00 0.00 N ATOM 827 CA GLU A 52 1.555 -3.866 -1.125 1.00 0.00 C ATOM 828 C GLU A 52 1.261 -2.794 -2.170 1.00 0.00 C ATOM 829 O GLU A 52 1.814 -1.695 -2.122 1.00 0.00 O ATOM 830 CB GLU A 52 2.406 -4.977 -1.744 1.00 0.00 C ATOM 831 CG GLU A 52 3.750 -4.496 -2.264 1.00 0.00 C ATOM 832 CD GLU A 52 4.555 -5.605 -2.913 1.00 0.00 C ATOM 833 OE1 GLU A 52 3.939 -6.560 -3.431 1.00 0.00 O ATOM 834 OE2 GLU A 52 5.801 -5.519 -2.903 1.00 0.00 O ATOM 0 H GLU A 52 0.206 -5.421 -0.723 1.00 0.00 H new ATOM 0 HA GLU A 52 2.108 -3.408 -0.305 1.00 0.00 H new ATOM 0 HB2 GLU A 52 2.572 -5.755 -0.998 1.00 0.00 H new ATOM 0 HB3 GLU A 52 1.851 -5.434 -2.563 1.00 0.00 H new ATOM 0 HG2 GLU A 52 3.590 -3.697 -2.988 1.00 0.00 H new ATOM 0 HG3 GLU A 52 4.323 -4.070 -1.440 1.00 0.00 H new ATOM 841 N VAL A 53 0.385 -3.122 -3.115 1.00 0.00 N ATOM 842 CA VAL A 53 0.016 -2.188 -4.172 1.00 0.00 C ATOM 843 C VAL A 53 -0.160 -0.777 -3.622 1.00 0.00 C ATOM 844 O VAL A 53 0.516 0.157 -4.054 1.00 0.00 O ATOM 845 CB VAL A 53 -1.285 -2.620 -4.874 1.00 0.00 C ATOM 846 CG1 VAL A 53 -1.673 -1.614 -5.947 1.00 0.00 C ATOM 847 CG2 VAL A 53 -1.134 -4.013 -5.466 1.00 0.00 C ATOM 0 H VAL A 53 -0.082 -4.027 -3.170 1.00 0.00 H new ATOM 0 HA VAL A 53 0.830 -2.193 -4.897 1.00 0.00 H new ATOM 0 HB VAL A 53 -2.084 -2.650 -4.133 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -2.594 -1.936 -6.432 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -1.826 -0.636 -5.491 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -0.877 -1.548 -6.689 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -2.063 -4.302 -5.958 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -0.323 -4.013 -6.194 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -0.908 -4.724 -4.671 1.00 0.00 H new ATOM 857 N TRP A 54 -1.072 -0.630 -2.668 1.00 0.00 N ATOM 858 CA TRP A 54 -1.337 0.669 -2.058 1.00 0.00 C ATOM 859 C TRP A 54 -0.036 1.365 -1.675 1.00 0.00 C ATOM 860 O TRP A 54 0.191 2.520 -2.036 1.00 0.00 O ATOM 861 CB TRP A 54 -2.225 0.503 -0.824 1.00 0.00 C ATOM 862 CG TRP A 54 -2.729 1.804 -0.277 1.00 0.00 C ATOM 863 CD1 TRP A 54 -3.818 2.507 -0.707 1.00 0.00 C ATOM 864 CD2 TRP A 54 -2.164 2.557 0.801 1.00 0.00 C ATOM 865 NE1 TRP A 54 -3.963 3.652 0.038 1.00 0.00 N ATOM 866 CE2 TRP A 54 -2.961 3.706 0.971 1.00 0.00 C ATOM 867 CE3 TRP A 54 -1.062 2.373 1.642 1.00 0.00 C ATOM 868 CZ2 TRP A 54 -2.690 4.664 1.944 1.00 0.00 C ATOM 869 CZ3 TRP A 54 -0.794 3.324 2.607 1.00 0.00 C ATOM 870 CH2 TRP A 54 -1.605 4.457 2.753 1.00 0.00 C ATOM 0 H TRP A 54 -1.640 -1.393 -2.300 1.00 0.00 H new ATOM 0 HA TRP A 54 -1.856 1.288 -2.789 1.00 0.00 H new ATOM 0 HB2 TRP A 54 -3.075 -0.130 -1.079 1.00 0.00 H new ATOM 0 HB3 TRP A 54 -1.663 -0.016 -0.048 1.00 0.00 H new ATOM 0 HD1 TRP A 54 -4.470 2.207 -1.514 1.00 0.00 H new ATOM 0 HE1 TRP A 54 -4.698 4.349 -0.084 1.00 0.00 H new ATOM 0 HE3 TRP A 54 -0.431 1.502 1.539 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 -3.313 5.539 2.057 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 0.056 3.192 3.261 1.00 0.00 H new ATOM 0 HH2 TRP A 54 -1.370 5.181 3.519 1.00 0.00 H new ATOM 881 N PHE A 55 0.816 0.657 -0.941 1.00 0.00 N ATOM 882 CA PHE A 55 2.094 1.209 -0.508 1.00 0.00 C ATOM 883 C PHE A 55 2.888 1.740 -1.698 1.00 0.00 C ATOM 884 O PHE A 55 3.361 2.877 -1.686 1.00 0.00 O ATOM 885 CB PHE A 55 2.910 0.144 0.229 1.00 0.00 C ATOM 886 CG PHE A 55 2.501 -0.037 1.663 1.00 0.00 C ATOM 887 CD1 PHE A 55 1.210 -0.422 1.986 1.00 0.00 C ATOM 888 CD2 PHE A 55 3.408 0.178 2.688 1.00 0.00 C ATOM 889 CE1 PHE A 55 0.830 -0.590 3.304 1.00 0.00 C ATOM 890 CE2 PHE A 55 3.034 0.010 4.008 1.00 0.00 C ATOM 891 CZ PHE A 55 1.744 -0.373 4.317 1.00 0.00 C ATOM 0 H PHE A 55 0.644 -0.300 -0.634 1.00 0.00 H new ATOM 0 HA PHE A 55 1.892 2.037 0.171 1.00 0.00 H new ATOM 0 HB2 PHE A 55 2.807 -0.807 -0.293 1.00 0.00 H new ATOM 0 HB3 PHE A 55 3.965 0.415 0.192 1.00 0.00 H new ATOM 0 HD1 PHE A 55 0.492 -0.593 1.198 1.00 0.00 H new ATOM 0 HD2 PHE A 55 4.418 0.480 2.453 1.00 0.00 H new ATOM 0 HE1 PHE A 55 -0.180 -0.890 3.542 1.00 0.00 H new ATOM 0 HE2 PHE A 55 3.751 0.178 4.798 1.00 0.00 H new ATOM 0 HZ PHE A 55 1.450 -0.503 5.348 1.00 0.00 H new ATOM 901 N LYS A 56 3.031 0.909 -2.725 1.00 0.00 N ATOM 902 CA LYS A 56 3.767 1.292 -3.923 1.00 0.00 C ATOM 903 C LYS A 56 3.245 2.612 -4.483 1.00 0.00 C ATOM 904 O LYS A 56 4.009 3.555 -4.687 1.00 0.00 O ATOM 905 CB LYS A 56 3.657 0.197 -4.987 1.00 0.00 C ATOM 906 CG LYS A 56 4.545 -1.005 -4.715 1.00 0.00 C ATOM 907 CD LYS A 56 3.964 -2.274 -5.314 1.00 0.00 C ATOM 908 CE LYS A 56 4.360 -2.434 -6.774 1.00 0.00 C ATOM 909 NZ LYS A 56 5.794 -2.811 -6.921 1.00 0.00 N ATOM 0 H LYS A 56 2.646 -0.035 -2.751 1.00 0.00 H new ATOM 0 HA LYS A 56 4.814 1.421 -3.650 1.00 0.00 H new ATOM 0 HB2 LYS A 56 2.620 -0.134 -5.050 1.00 0.00 H new ATOM 0 HB3 LYS A 56 3.917 0.618 -5.958 1.00 0.00 H new ATOM 0 HG2 LYS A 56 5.537 -0.827 -5.130 1.00 0.00 H new ATOM 0 HG3 LYS A 56 4.667 -1.132 -3.639 1.00 0.00 H new ATOM 0 HD2 LYS A 56 4.310 -3.137 -4.746 1.00 0.00 H new ATOM 0 HD3 LYS A 56 2.877 -2.252 -5.231 1.00 0.00 H new ATOM 0 HE2 LYS A 56 3.734 -3.196 -7.239 1.00 0.00 H new ATOM 0 HE3 LYS A 56 4.173 -1.501 -7.305 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 5.958 -3.187 -7.877 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 6.390 -1.972 -6.772 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 6.036 -3.537 -6.217 1.00 0.00 H new ATOM 923 N ASN A 57 1.940 2.672 -4.727 1.00 0.00 N ATOM 924 CA ASN A 57 1.317 3.877 -5.262 1.00 0.00 C ATOM 925 C ASN A 57 1.590 5.077 -4.360 1.00 0.00 C ATOM 926 O ASN A 57 2.036 6.126 -4.824 1.00 0.00 O ATOM 927 CB ASN A 57 -0.192 3.672 -5.413 1.00 0.00 C ATOM 928 CG ASN A 57 -0.536 2.718 -6.541 1.00 0.00 C ATOM 929 OD1 ASN A 57 0.350 2.191 -7.214 1.00 0.00 O ATOM 930 ND2 ASN A 57 -1.827 2.493 -6.752 1.00 0.00 N ATOM 0 H ASN A 57 1.294 1.900 -4.563 1.00 0.00 H new ATOM 0 HA ASN A 57 1.750 4.075 -6.242 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -0.599 3.287 -4.478 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -0.670 4.634 -5.596 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -2.119 1.861 -7.497 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -2.527 2.952 -6.169 1.00 0.00 H new ATOM 937 N ARG A 58 1.321 4.913 -3.069 1.00 0.00 N ATOM 938 CA ARG A 58 1.537 5.983 -2.102 1.00 0.00 C ATOM 939 C ARG A 58 2.952 6.543 -2.219 1.00 0.00 C ATOM 940 O ARG A 58 3.141 7.749 -2.378 1.00 0.00 O ATOM 941 CB ARG A 58 1.295 5.471 -0.681 1.00 0.00 C ATOM 942 CG ARG A 58 -0.172 5.434 -0.288 1.00 0.00 C ATOM 943 CD ARG A 58 -0.618 6.750 0.328 1.00 0.00 C ATOM 944 NE ARG A 58 -0.120 6.912 1.692 1.00 0.00 N ATOM 945 CZ ARG A 58 -0.343 7.993 2.432 1.00 0.00 C ATOM 946 NH1 ARG A 58 -1.052 9.000 1.943 1.00 0.00 N ATOM 947 NH2 ARG A 58 0.144 8.066 3.664 1.00 0.00 N ATOM 0 H ARG A 58 0.953 4.050 -2.668 1.00 0.00 H new ATOM 0 HA ARG A 58 0.829 6.783 -2.318 1.00 0.00 H new ATOM 0 HB2 ARG A 58 1.712 4.468 -0.589 1.00 0.00 H new ATOM 0 HB3 ARG A 58 1.835 6.106 0.022 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -0.780 5.218 -1.167 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -0.339 4.624 0.422 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -0.264 7.577 -0.288 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -1.707 6.798 0.331 1.00 0.00 H new ATOM 0 HE ARG A 58 0.429 6.154 2.098 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -1.428 8.947 0.996 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -1.222 9.829 2.513 1.00 0.00 H new ATOM 0 HH21 ARG A 58 0.690 7.292 4.043 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -0.027 8.896 4.232 1.00 0.00 H new