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= -0.0549 USER MOD Single : A 18 GLN : amide:sc= -4.15! C(o=-4.2!,f=-8.4!) USER MOD Single : A 24 ASN : amide:sc= -2.62! C(o=-2.6!,f=-3!) USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=-0.082) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ -126:sc= -0.145 (180deg=-0.638) 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 K(o=0,f=-0.77) 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) USER MOD Single : A 50 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0585) USER MOD Single : A 56 LYS NZ :NH3+ -155:sc= -0.055 (180deg=-0.612) USER MOD Single : A 57 ASN : amide:sc= -5.75! C(o=-5.7!,f=-8.1!) USER MOD ----------------------------------------------------------------- ATOM 189 N PHE A 14 -10.928 2.177 -2.140 1.00 0.00 N ATOM 190 CA PHE A 14 -10.797 1.432 -0.893 1.00 0.00 C ATOM 191 C PHE A 14 -11.726 1.997 0.178 1.00 0.00 C ATOM 192 O PHE A 14 -12.160 3.147 0.096 1.00 0.00 O ATOM 193 CB PHE A 14 -9.349 1.472 -0.399 1.00 0.00 C ATOM 194 CG PHE A 14 -8.387 0.763 -1.309 1.00 0.00 C ATOM 195 CD1 PHE A 14 -8.622 -0.543 -1.707 1.00 0.00 C ATOM 196 CD2 PHE A 14 -7.246 1.403 -1.766 1.00 0.00 C ATOM 197 CE1 PHE A 14 -7.739 -1.198 -2.544 1.00 0.00 C ATOM 198 CE2 PHE A 14 -6.359 0.754 -2.604 1.00 0.00 C ATOM 199 CZ PHE A 14 -6.605 -0.549 -2.993 1.00 0.00 C ATOM 0 HA PHE A 14 -11.079 0.397 -1.086 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -9.038 2.511 -0.293 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -9.299 1.021 0.592 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -9.506 -1.056 -1.359 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -7.048 2.421 -1.464 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -7.935 -2.216 -2.847 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -5.474 1.265 -2.955 1.00 0.00 H new ATOM 0 HZ PHE A 14 -5.912 -1.059 -3.646 1.00 0.00 H new ATOM 209 N THR A 15 -12.029 1.180 1.182 1.00 0.00 N ATOM 210 CA THR A 15 -12.907 1.596 2.268 1.00 0.00 C ATOM 211 C THR A 15 -12.133 2.348 3.344 1.00 0.00 C ATOM 212 O THR A 15 -10.939 2.118 3.538 1.00 0.00 O ATOM 213 CB THR A 15 -13.617 0.389 2.910 1.00 0.00 C ATOM 214 OG1 THR A 15 -12.654 -0.602 3.287 1.00 0.00 O ATOM 215 CG2 THR A 15 -14.628 -0.218 1.950 1.00 0.00 C ATOM 0 H THR A 15 -11.679 0.226 1.265 1.00 0.00 H new ATOM 0 HA THR A 15 -13.655 2.259 1.833 1.00 0.00 H new ATOM 0 HB THR A 15 -14.146 0.737 3.797 1.00 0.00 H new ATOM 0 HG1 THR A 15 -13.113 -1.365 3.696 1.00 0.00 H new ATOM 0 HG21 THR A 15 -15.116 -1.068 2.426 1.00 0.00 H new ATOM 0 HG22 THR A 15 -15.376 0.530 1.688 1.00 0.00 H new ATOM 0 HG23 THR A 15 -14.117 -0.552 1.047 1.00 0.00 H new ATOM 223 N ASP A 16 -12.819 3.246 4.042 1.00 0.00 N ATOM 224 CA ASP A 16 -12.195 4.030 5.102 1.00 0.00 C ATOM 225 C ASP A 16 -11.270 3.162 5.949 1.00 0.00 C ATOM 226 O ASP A 16 -10.077 3.440 6.065 1.00 0.00 O ATOM 227 CB ASP A 16 -13.264 4.672 5.987 1.00 0.00 C ATOM 228 CG ASP A 16 -13.933 5.858 5.320 1.00 0.00 C ATOM 229 OD1 ASP A 16 -13.214 6.800 4.925 1.00 0.00 O ATOM 230 OD2 ASP A 16 -15.175 5.844 5.193 1.00 0.00 O ATOM 0 H ASP A 16 -13.807 3.449 3.893 1.00 0.00 H new ATOM 0 HA ASP A 16 -11.600 4.815 4.636 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -14.019 3.927 6.238 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -12.810 4.994 6.924 1.00 0.00 H new ATOM 235 N GLU A 17 -11.830 2.110 6.538 1.00 0.00 N ATOM 236 CA GLU A 17 -11.055 1.202 7.376 1.00 0.00 C ATOM 237 C GLU A 17 -9.775 0.767 6.667 1.00 0.00 C ATOM 238 O GLU A 17 -8.686 0.829 7.237 1.00 0.00 O ATOM 239 CB GLU A 17 -11.889 -0.026 7.744 1.00 0.00 C ATOM 240 CG GLU A 17 -11.230 -0.922 8.779 1.00 0.00 C ATOM 241 CD GLU A 17 -11.868 -2.295 8.853 1.00 0.00 C ATOM 242 OE1 GLU A 17 -11.736 -3.063 7.877 1.00 0.00 O ATOM 243 OE2 GLU A 17 -12.500 -2.602 9.886 1.00 0.00 O ATOM 0 H GLU A 17 -12.816 1.866 6.451 1.00 0.00 H new ATOM 0 HA GLU A 17 -10.783 1.734 8.288 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -12.856 0.303 8.124 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -12.081 -0.607 6.842 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -10.172 -1.030 8.540 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -11.289 -0.445 9.757 1.00 0.00 H new ATOM 250 N GLN A 18 -9.916 0.327 5.421 1.00 0.00 N ATOM 251 CA GLN A 18 -8.772 -0.120 4.635 1.00 0.00 C ATOM 252 C GLN A 18 -7.698 0.961 4.574 1.00 0.00 C ATOM 253 O GLN A 18 -6.517 0.691 4.800 1.00 0.00 O ATOM 254 CB GLN A 18 -9.214 -0.496 3.220 1.00 0.00 C ATOM 255 CG GLN A 18 -9.862 -1.869 3.129 1.00 0.00 C ATOM 256 CD GLN A 18 -10.473 -2.137 1.768 1.00 0.00 C ATOM 257 OE1 GLN A 18 -10.338 -1.333 0.845 1.00 0.00 O ATOM 258 NE2 GLN A 18 -11.151 -3.271 1.636 1.00 0.00 N ATOM 0 H GLN A 18 -10.811 0.270 4.934 1.00 0.00 H new ATOM 0 HA GLN A 18 -8.350 -0.999 5.122 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -9.917 0.253 2.857 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -8.348 -0.467 2.558 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -9.116 -2.634 3.345 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -10.635 -1.953 3.893 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -11.238 -3.908 2.428 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -11.585 -3.505 0.743 1.00 0.00 H new ATOM 267 N LEU A 19 -8.114 2.185 4.268 1.00 0.00 N ATOM 268 CA LEU A 19 -7.187 3.307 4.177 1.00 0.00 C ATOM 269 C LEU A 19 -6.574 3.619 5.539 1.00 0.00 C ATOM 270 O LEU A 19 -5.406 3.996 5.632 1.00 0.00 O ATOM 271 CB LEU A 19 -7.904 4.544 3.633 1.00 0.00 C ATOM 272 CG LEU A 19 -8.231 4.528 2.140 1.00 0.00 C ATOM 273 CD1 LEU A 19 -9.110 5.713 1.773 1.00 0.00 C ATOM 274 CD2 LEU A 19 -6.952 4.535 1.314 1.00 0.00 C ATOM 0 H LEU A 19 -9.087 2.425 4.079 1.00 0.00 H new ATOM 0 HA LEU A 19 -6.385 3.029 3.493 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -8.834 4.673 4.187 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -7.286 5.418 3.840 1.00 0.00 H new ATOM 0 HG LEU A 19 -8.779 3.613 1.918 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -9.332 5.685 0.706 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -10.040 5.665 2.339 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -8.588 6.640 2.010 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -7.204 4.523 0.254 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -6.377 5.433 1.541 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -6.358 3.654 1.556 1.00 0.00 H new ATOM 286 N GLU A 20 -7.369 3.456 6.591 1.00 0.00 N ATOM 287 CA GLU A 20 -6.903 3.719 7.948 1.00 0.00 C ATOM 288 C GLU A 20 -5.742 2.798 8.312 1.00 0.00 C ATOM 289 O GLU A 20 -4.656 3.260 8.660 1.00 0.00 O ATOM 290 CB GLU A 20 -8.047 3.536 8.948 1.00 0.00 C ATOM 291 CG GLU A 20 -7.596 3.558 10.399 1.00 0.00 C ATOM 292 CD GLU A 20 -8.634 2.982 11.341 1.00 0.00 C ATOM 293 OE1 GLU A 20 -9.659 3.654 11.578 1.00 0.00 O ATOM 294 OE2 GLU A 20 -8.420 1.858 11.842 1.00 0.00 O ATOM 0 H GLU A 20 -8.338 3.143 6.531 1.00 0.00 H new ATOM 0 HA GLU A 20 -6.553 4.751 7.992 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -8.783 4.325 8.793 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -8.547 2.589 8.746 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -6.669 2.993 10.496 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -7.375 4.585 10.691 1.00 0.00 H new ATOM 301 N ALA A 21 -5.981 1.493 8.230 1.00 0.00 N ATOM 302 CA ALA A 21 -4.956 0.507 8.549 1.00 0.00 C ATOM 303 C ALA A 21 -3.723 0.694 7.672 1.00 0.00 C ATOM 304 O ALA A 21 -2.594 0.703 8.165 1.00 0.00 O ATOM 305 CB ALA A 21 -5.511 -0.901 8.391 1.00 0.00 C ATOM 0 H ALA A 21 -6.876 1.094 7.945 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.656 0.653 9.587 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.735 -1.627 8.632 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.357 -1.036 9.065 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.839 -1.049 7.362 1.00 0.00 H new ATOM 311 N LEU A 22 -3.945 0.843 6.371 1.00 0.00 N ATOM 312 CA LEU A 22 -2.851 1.028 5.424 1.00 0.00 C ATOM 313 C LEU A 22 -2.016 2.252 5.790 1.00 0.00 C ATOM 314 O LEU A 22 -0.787 2.196 5.800 1.00 0.00 O ATOM 315 CB LEU A 22 -3.399 1.176 4.004 1.00 0.00 C ATOM 316 CG LEU A 22 -4.001 -0.084 3.382 1.00 0.00 C ATOM 317 CD1 LEU A 22 -4.706 0.249 2.077 1.00 0.00 C ATOM 318 CD2 LEU A 22 -2.923 -1.134 3.155 1.00 0.00 C ATOM 0 H LEU A 22 -4.873 0.839 5.947 1.00 0.00 H new ATOM 0 HA LEU A 22 -2.211 0.147 5.469 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -4.162 1.954 4.010 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -2.592 1.525 3.359 1.00 0.00 H new ATOM 0 HG LEU A 22 -4.737 -0.492 4.075 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -5.128 -0.660 1.649 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -5.505 0.965 2.268 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -3.991 0.681 1.377 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -3.370 -2.024 2.712 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -2.163 -0.736 2.482 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -2.463 -1.395 4.108 1.00 0.00 H new ATOM 330 N GLU A 23 -2.694 3.355 6.092 1.00 0.00 N ATOM 331 CA GLU A 23 -2.014 4.592 6.460 1.00 0.00 C ATOM 332 C GLU A 23 -1.377 4.472 7.841 1.00 0.00 C ATOM 333 O GLU A 23 -0.384 5.135 8.137 1.00 0.00 O ATOM 334 CB GLU A 23 -2.996 5.765 6.439 1.00 0.00 C ATOM 335 CG GLU A 23 -3.254 6.319 5.047 1.00 0.00 C ATOM 336 CD GLU A 23 -4.579 7.048 4.946 1.00 0.00 C ATOM 337 OE1 GLU A 23 -5.630 6.399 5.127 1.00 0.00 O ATOM 338 OE2 GLU A 23 -4.565 8.270 4.686 1.00 0.00 O ATOM 0 H GLU A 23 -3.712 3.417 6.089 1.00 0.00 H new ATOM 0 HA GLU A 23 -1.225 4.775 5.730 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -3.942 5.443 6.874 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -2.609 6.563 7.072 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -2.447 7.000 4.776 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -3.237 5.502 4.326 1.00 0.00 H new ATOM 345 N ASN A 24 -1.956 3.622 8.682 1.00 0.00 N ATOM 346 CA ASN A 24 -1.446 3.416 10.033 1.00 0.00 C ATOM 347 C ASN A 24 -0.144 2.622 10.007 1.00 0.00 C ATOM 348 O ASN A 24 0.713 2.785 10.877 1.00 0.00 O ATOM 349 CB ASN A 24 -2.485 2.685 10.886 1.00 0.00 C ATOM 350 CG ASN A 24 -3.656 3.574 11.258 1.00 0.00 C ATOM 351 OD1 ASN A 24 -3.595 4.794 11.111 1.00 0.00 O ATOM 352 ND2 ASN A 24 -4.731 2.963 11.742 1.00 0.00 N ATOM 0 H ASN A 24 -2.779 3.065 8.452 1.00 0.00 H new ATOM 0 HA ASN A 24 -1.246 4.393 10.473 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -2.851 1.815 10.341 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -2.010 2.315 11.795 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -5.551 3.508 12.009 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -4.737 1.948 11.847 1.00 0.00 H new ATOM 359 N LEU A 25 0.000 1.764 9.003 1.00 0.00 N ATOM 360 CA LEU A 25 1.199 0.944 8.862 1.00 0.00 C ATOM 361 C LEU A 25 2.279 1.689 8.084 1.00 0.00 C ATOM 362 O LEU A 25 3.442 1.715 8.487 1.00 0.00 O ATOM 363 CB LEU A 25 0.862 -0.371 8.158 1.00 0.00 C ATOM 364 CG LEU A 25 2.033 -1.324 7.920 1.00 0.00 C ATOM 365 CD1 LEU A 25 2.527 -1.902 9.238 1.00 0.00 C ATOM 366 CD2 LEU A 25 1.629 -2.438 6.966 1.00 0.00 C ATOM 0 H LEU A 25 -0.699 1.618 8.274 1.00 0.00 H new ATOM 0 HA LEU A 25 1.580 0.727 9.860 1.00 0.00 H new ATOM 0 HB2 LEU A 25 0.109 -0.893 8.748 1.00 0.00 H new ATOM 0 HB3 LEU A 25 0.407 -0.138 7.195 1.00 0.00 H new ATOM 0 HG LEU A 25 2.848 -0.761 7.465 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.361 -2.578 9.049 1.00 0.00 H new ATOM 0 HD12 LEU A 25 2.857 -1.093 9.889 1.00 0.00 H new ATOM 0 HD13 LEU A 25 1.718 -2.450 9.721 1.00 0.00 H new ATOM 0 HD21 LEU A 25 2.475 -3.107 6.808 1.00 0.00 H new ATOM 0 HD22 LEU A 25 0.798 -2.999 7.393 1.00 0.00 H new ATOM 0 HD23 LEU A 25 1.324 -2.007 6.012 1.00 0.00 H new ATOM 378 N PHE A 26 1.886 2.295 6.969 1.00 0.00 N ATOM 379 CA PHE A 26 2.820 3.042 6.135 1.00 0.00 C ATOM 380 C PHE A 26 3.394 4.235 6.894 1.00 0.00 C ATOM 381 O PHE A 26 4.511 4.676 6.624 1.00 0.00 O ATOM 382 CB PHE A 26 2.126 3.522 4.859 1.00 0.00 C ATOM 383 CG PHE A 26 2.986 4.411 4.006 1.00 0.00 C ATOM 384 CD1 PHE A 26 3.992 3.874 3.218 1.00 0.00 C ATOM 385 CD2 PHE A 26 2.789 5.782 3.993 1.00 0.00 C ATOM 386 CE1 PHE A 26 4.785 4.690 2.434 1.00 0.00 C ATOM 387 CE2 PHE A 26 3.579 6.603 3.209 1.00 0.00 C ATOM 388 CZ PHE A 26 4.578 6.055 2.428 1.00 0.00 C ATOM 0 H PHE A 26 0.927 2.284 6.622 1.00 0.00 H new ATOM 0 HA PHE A 26 3.640 2.376 5.866 1.00 0.00 H new ATOM 0 HB2 PHE A 26 1.820 2.655 4.273 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.218 4.060 5.130 1.00 0.00 H new ATOM 0 HD1 PHE A 26 4.158 2.807 3.217 1.00 0.00 H new ATOM 0 HD2 PHE A 26 2.009 6.215 4.602 1.00 0.00 H new ATOM 0 HE1 PHE A 26 5.567 4.260 1.826 1.00 0.00 H new ATOM 0 HE2 PHE A 26 3.415 7.671 3.207 1.00 0.00 H new ATOM 0 HZ PHE A 26 5.196 6.693 1.814 1.00 0.00 H new ATOM 398 N GLN A 27 2.622 4.751 7.845 1.00 0.00 N ATOM 399 CA GLN A 27 3.052 5.893 8.643 1.00 0.00 C ATOM 400 C GLN A 27 4.135 5.485 9.636 1.00 0.00 C ATOM 401 O GLN A 27 5.159 6.156 9.762 1.00 0.00 O ATOM 402 CB GLN A 27 1.862 6.499 9.388 1.00 0.00 C ATOM 403 CG GLN A 27 0.966 7.356 8.508 1.00 0.00 C ATOM 404 CD GLN A 27 1.417 8.803 8.450 1.00 0.00 C ATOM 405 OE1 GLN A 27 1.521 9.474 9.476 1.00 0.00 O ATOM 406 NE2 GLN A 27 1.688 9.291 7.245 1.00 0.00 N ATOM 0 H GLN A 27 1.695 4.396 8.082 1.00 0.00 H new ATOM 0 HA GLN A 27 3.467 6.641 7.967 1.00 0.00 H new ATOM 0 HB2 GLN A 27 1.268 5.695 9.823 1.00 0.00 H new ATOM 0 HB3 GLN A 27 2.232 7.105 10.215 1.00 0.00 H new ATOM 0 HG2 GLN A 27 0.952 6.943 7.499 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -0.056 7.313 8.885 1.00 0.00 H new ATOM 0 HE21 GLN A 27 1.588 8.699 6.421 1.00 0.00 H new ATOM 0 HE22 GLN A 27 1.996 10.258 7.144 1.00 0.00 H new ATOM 415 N GLU A 28 3.901 4.381 10.339 1.00 0.00 N ATOM 416 CA GLU A 28 4.857 3.886 11.322 1.00 0.00 C ATOM 417 C GLU A 28 6.081 3.286 10.637 1.00 0.00 C ATOM 418 O GLU A 28 7.214 3.479 11.081 1.00 0.00 O ATOM 419 CB GLU A 28 4.199 2.839 12.224 1.00 0.00 C ATOM 420 CG GLU A 28 3.650 1.642 11.466 1.00 0.00 C ATOM 421 CD GLU A 28 2.864 0.699 12.355 1.00 0.00 C ATOM 422 OE1 GLU A 28 2.069 1.190 13.184 1.00 0.00 O ATOM 423 OE2 GLU A 28 3.043 -0.530 12.224 1.00 0.00 O ATOM 0 H GLU A 28 3.059 3.813 10.246 1.00 0.00 H new ATOM 0 HA GLU A 28 5.181 4.729 11.932 1.00 0.00 H new ATOM 0 HB2 GLU A 28 4.929 2.492 12.956 1.00 0.00 H new ATOM 0 HB3 GLU A 28 3.388 3.309 12.781 1.00 0.00 H new ATOM 0 HG2 GLU A 28 3.009 1.992 10.657 1.00 0.00 H new ATOM 0 HG3 GLU A 28 4.475 1.098 11.006 1.00 0.00 H new ATOM 430 N THR A 29 5.846 2.556 9.551 1.00 0.00 N ATOM 431 CA THR A 29 6.927 1.925 8.804 1.00 0.00 C ATOM 432 C THR A 29 6.791 2.192 7.310 1.00 0.00 C ATOM 433 O THR A 29 5.682 2.264 6.779 1.00 0.00 O ATOM 434 CB THR A 29 6.962 0.404 9.042 1.00 0.00 C ATOM 435 OG1 THR A 29 8.068 -0.176 8.342 1.00 0.00 O ATOM 436 CG2 THR A 29 5.666 -0.245 8.582 1.00 0.00 C ATOM 0 H THR A 29 4.915 2.387 9.169 1.00 0.00 H new ATOM 0 HA THR A 29 7.858 2.362 9.165 1.00 0.00 H new ATOM 0 HB THR A 29 7.078 0.228 10.111 1.00 0.00 H new ATOM 0 HG1 THR A 29 8.084 -1.143 8.500 1.00 0.00 H new ATOM 0 HG21 THR A 29 5.714 -1.319 8.760 1.00 0.00 H new ATOM 0 HG22 THR A 29 4.830 0.178 9.138 1.00 0.00 H new ATOM 0 HG23 THR A 29 5.524 -0.060 7.517 1.00 0.00 H new ATOM 444 N LYS A 30 7.926 2.336 6.634 1.00 0.00 N ATOM 445 CA LYS A 30 7.935 2.592 5.198 1.00 0.00 C ATOM 446 C LYS A 30 7.756 1.297 4.413 1.00 0.00 C ATOM 447 O LYS A 30 7.074 1.269 3.389 1.00 0.00 O ATOM 448 CB LYS A 30 9.243 3.273 4.789 1.00 0.00 C ATOM 449 CG LYS A 30 9.224 4.782 4.965 1.00 0.00 C ATOM 450 CD LYS A 30 8.398 5.459 3.885 1.00 0.00 C ATOM 451 CE LYS A 30 7.876 6.811 4.347 1.00 0.00 C ATOM 452 NZ LYS A 30 6.951 6.681 5.507 1.00 0.00 N ATOM 0 H LYS A 30 8.852 2.280 7.058 1.00 0.00 H new ATOM 0 HA LYS A 30 7.100 3.254 4.967 1.00 0.00 H new ATOM 0 HB2 LYS A 30 10.059 2.857 5.379 1.00 0.00 H new ATOM 0 HB3 LYS A 30 9.453 3.040 3.745 1.00 0.00 H new ATOM 0 HG2 LYS A 30 8.816 5.030 5.945 1.00 0.00 H new ATOM 0 HG3 LYS A 30 10.244 5.165 4.938 1.00 0.00 H new ATOM 0 HD2 LYS A 30 9.005 5.589 2.989 1.00 0.00 H new ATOM 0 HD3 LYS A 30 7.560 4.818 3.612 1.00 0.00 H new ATOM 0 HE2 LYS A 30 8.715 7.450 4.622 1.00 0.00 H new ATOM 0 HE3 LYS A 30 7.358 7.301 3.523 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 6.052 7.155 5.289 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 6.774 5.674 5.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 7.381 7.122 6.345 1.00 0.00 H new ATOM 466 N TYR A 31 8.372 0.226 4.901 1.00 0.00 N ATOM 467 CA TYR A 31 8.282 -1.073 4.244 1.00 0.00 C ATOM 468 C TYR A 31 8.009 -2.179 5.259 1.00 0.00 C ATOM 469 O TYR A 31 8.901 -2.634 5.974 1.00 0.00 O ATOM 470 CB TYR A 31 9.574 -1.373 3.481 1.00 0.00 C ATOM 471 CG TYR A 31 10.026 -0.240 2.588 1.00 0.00 C ATOM 472 CD1 TYR A 31 9.546 -0.119 1.289 1.00 0.00 C ATOM 473 CD2 TYR A 31 10.934 0.708 3.041 1.00 0.00 C ATOM 474 CE1 TYR A 31 9.957 0.913 0.469 1.00 0.00 C ATOM 475 CE2 TYR A 31 11.350 1.745 2.228 1.00 0.00 C ATOM 476 CZ TYR A 31 10.859 1.843 0.943 1.00 0.00 C ATOM 477 OH TYR A 31 11.271 2.874 0.130 1.00 0.00 O ATOM 0 H TYR A 31 8.939 0.232 5.749 1.00 0.00 H new ATOM 0 HA TYR A 31 7.451 -1.038 3.539 1.00 0.00 H new ATOM 0 HB2 TYR A 31 10.365 -1.598 4.197 1.00 0.00 H new ATOM 0 HB3 TYR A 31 9.429 -2.267 2.874 1.00 0.00 H new ATOM 0 HD1 TYR A 31 8.839 -0.845 0.915 1.00 0.00 H new ATOM 0 HD2 TYR A 31 11.322 0.633 4.046 1.00 0.00 H new ATOM 0 HE1 TYR A 31 9.574 0.992 -0.538 1.00 0.00 H new ATOM 0 HE2 TYR A 31 12.056 2.475 2.597 1.00 0.00 H new ATOM 0 HH TYR A 31 11.906 3.441 0.616 1.00 0.00 H new ATOM 487 N PRO A 32 6.745 -2.623 5.322 1.00 0.00 N ATOM 488 CA PRO A 32 6.323 -3.681 6.244 1.00 0.00 C ATOM 489 C PRO A 32 6.886 -5.045 5.858 1.00 0.00 C ATOM 490 O PRO A 32 7.620 -5.169 4.877 1.00 0.00 O ATOM 491 CB PRO A 32 4.798 -3.677 6.116 1.00 0.00 C ATOM 492 CG PRO A 32 4.534 -3.121 4.760 1.00 0.00 C ATOM 493 CD PRO A 32 5.630 -2.125 4.499 1.00 0.00 C ATOM 0 HA PRO A 32 6.680 -3.503 7.259 1.00 0.00 H new ATOM 0 HB2 PRO A 32 4.389 -4.682 6.218 1.00 0.00 H new ATOM 0 HB3 PRO A 32 4.337 -3.065 6.891 1.00 0.00 H new ATOM 0 HG2 PRO A 32 4.537 -3.910 4.008 1.00 0.00 H new ATOM 0 HG3 PRO A 32 3.555 -2.644 4.718 1.00 0.00 H new ATOM 0 HD2 PRO A 32 5.896 -2.087 3.443 1.00 0.00 H new ATOM 0 HD3 PRO A 32 5.335 -1.117 4.790 1.00 0.00 H new ATOM 501 N ASP A 33 6.537 -6.065 6.634 1.00 0.00 N ATOM 502 CA ASP A 33 7.007 -7.421 6.371 1.00 0.00 C ATOM 503 C ASP A 33 5.845 -8.334 5.990 1.00 0.00 C ATOM 504 O ASP A 33 4.682 -8.004 6.218 1.00 0.00 O ATOM 505 CB ASP A 33 7.729 -7.980 7.598 1.00 0.00 C ATOM 506 CG ASP A 33 8.852 -7.077 8.069 1.00 0.00 C ATOM 507 OD1 ASP A 33 8.560 -5.939 8.492 1.00 0.00 O ATOM 508 OD2 ASP A 33 10.023 -7.508 8.015 1.00 0.00 O ATOM 0 H ASP A 33 5.931 -5.979 7.450 1.00 0.00 H new ATOM 0 HA ASP A 33 7.705 -7.382 5.535 1.00 0.00 H new ATOM 0 HB2 ASP A 33 7.012 -8.116 8.408 1.00 0.00 H new ATOM 0 HB3 ASP A 33 8.133 -8.964 7.361 1.00 0.00 H new ATOM 513 N VAL A 34 6.170 -9.483 5.406 1.00 0.00 N ATOM 514 CA VAL A 34 5.154 -10.444 4.992 1.00 0.00 C ATOM 515 C VAL A 34 4.243 -10.816 6.157 1.00 0.00 C ATOM 516 O VAL A 34 3.031 -10.947 5.993 1.00 0.00 O ATOM 517 CB VAL A 34 5.792 -11.725 4.424 1.00 0.00 C ATOM 518 CG1 VAL A 34 6.701 -12.374 5.457 1.00 0.00 C ATOM 519 CG2 VAL A 34 4.716 -12.697 3.963 1.00 0.00 C ATOM 0 H VAL A 34 7.128 -9.771 5.209 1.00 0.00 H new ATOM 0 HA VAL A 34 4.563 -9.964 4.211 1.00 0.00 H new ATOM 0 HB VAL A 34 6.400 -11.454 3.560 1.00 0.00 H new ATOM 0 HG11 VAL A 34 7.142 -13.278 5.037 1.00 0.00 H new ATOM 0 HG12 VAL A 34 7.493 -11.678 5.733 1.00 0.00 H new ATOM 0 HG13 VAL A 34 6.120 -12.632 6.342 1.00 0.00 H new ATOM 0 HG21 VAL A 34 5.185 -13.597 3.564 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.080 -12.963 4.807 1.00 0.00 H new ATOM 0 HG23 VAL A 34 4.111 -12.229 3.186 1.00 0.00 H new ATOM 529 N GLY A 35 4.837 -10.985 7.335 1.00 0.00 N ATOM 530 CA GLY A 35 4.064 -11.341 8.510 1.00 0.00 C ATOM 531 C GLY A 35 3.032 -10.289 8.866 1.00 0.00 C ATOM 532 O GLY A 35 1.894 -10.614 9.208 1.00 0.00 O ATOM 0 H GLY A 35 5.839 -10.882 7.496 1.00 0.00 H new ATOM 0 HA2 GLY A 35 3.563 -12.293 8.336 1.00 0.00 H new ATOM 0 HA3 GLY A 35 4.738 -11.485 9.355 1.00 0.00 H new ATOM 536 N THR A 36 3.429 -9.022 8.786 1.00 0.00 N ATOM 537 CA THR A 36 2.531 -7.919 9.105 1.00 0.00 C ATOM 538 C THR A 36 1.449 -7.767 8.042 1.00 0.00 C ATOM 539 O THR A 36 0.282 -7.533 8.360 1.00 0.00 O ATOM 540 CB THR A 36 3.299 -6.590 9.234 1.00 0.00 C ATOM 541 OG1 THR A 36 4.311 -6.704 10.241 1.00 0.00 O ATOM 542 CG2 THR A 36 2.353 -5.451 9.585 1.00 0.00 C ATOM 0 H THR A 36 4.366 -8.735 8.503 1.00 0.00 H new ATOM 0 HA THR A 36 2.066 -8.156 10.062 1.00 0.00 H new ATOM 0 HB THR A 36 3.766 -6.371 8.274 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.796 -5.855 10.315 1.00 0.00 H new ATOM 0 HG21 THR A 36 2.918 -4.523 9.671 1.00 0.00 H new ATOM 0 HG22 THR A 36 1.602 -5.348 8.802 1.00 0.00 H new ATOM 0 HG23 THR A 36 1.861 -5.666 10.534 1.00 0.00 H new ATOM 550 N ARG A 37 1.842 -7.901 6.780 1.00 0.00 N ATOM 551 CA ARG A 37 0.905 -7.777 5.670 1.00 0.00 C ATOM 552 C ARG A 37 -0.188 -8.838 5.761 1.00 0.00 C ATOM 553 O ARG A 37 -1.366 -8.549 5.553 1.00 0.00 O ATOM 554 CB ARG A 37 1.642 -7.901 4.336 1.00 0.00 C ATOM 555 CG ARG A 37 2.518 -6.703 4.010 1.00 0.00 C ATOM 556 CD ARG A 37 2.750 -6.573 2.512 1.00 0.00 C ATOM 557 NE ARG A 37 3.647 -7.609 2.006 1.00 0.00 N ATOM 558 CZ ARG A 37 4.965 -7.582 2.166 1.00 0.00 C ATOM 559 NH1 ARG A 37 5.537 -6.577 2.816 1.00 0.00 N ATOM 560 NH2 ARG A 37 5.715 -8.561 1.676 1.00 0.00 N ATOM 0 H ARG A 37 2.803 -8.096 6.500 1.00 0.00 H new ATOM 0 HA ARG A 37 0.439 -6.794 5.729 1.00 0.00 H new ATOM 0 HB2 ARG A 37 2.261 -8.798 4.355 1.00 0.00 H new ATOM 0 HB3 ARG A 37 0.911 -8.034 3.538 1.00 0.00 H new ATOM 0 HG2 ARG A 37 2.048 -5.794 4.387 1.00 0.00 H new ATOM 0 HG3 ARG A 37 3.476 -6.802 4.520 1.00 0.00 H new ATOM 0 HD2 ARG A 37 1.795 -6.634 1.990 1.00 0.00 H new ATOM 0 HD3 ARG A 37 3.170 -5.591 2.294 1.00 0.00 H new ATOM 0 HE ARG A 37 3.239 -8.396 1.502 1.00 0.00 H new ATOM 0 HH11 ARG A 37 4.964 -5.823 3.194 1.00 0.00 H new ATOM 0 HH12 ARG A 37 6.550 -6.559 2.938 1.00 0.00 H new ATOM 0 HH21 ARG A 37 5.279 -9.336 1.176 1.00 0.00 H new ATOM 0 HH22 ARG A 37 6.727 -8.539 1.800 1.00 0.00 H new ATOM 574 N GLU A 38 0.212 -10.067 6.073 1.00 0.00 N ATOM 575 CA GLU A 38 -0.734 -11.171 6.189 1.00 0.00 C ATOM 576 C GLU A 38 -1.818 -10.852 7.215 1.00 0.00 C ATOM 577 O GLU A 38 -3.008 -11.015 6.945 1.00 0.00 O ATOM 578 CB GLU A 38 -0.005 -12.457 6.584 1.00 0.00 C ATOM 579 CG GLU A 38 0.566 -13.221 5.401 1.00 0.00 C ATOM 580 CD GLU A 38 1.043 -14.610 5.779 1.00 0.00 C ATOM 581 OE1 GLU A 38 2.071 -14.713 6.480 1.00 0.00 O ATOM 582 OE2 GLU A 38 0.388 -15.593 5.374 1.00 0.00 O ATOM 0 H GLU A 38 1.183 -10.323 6.250 1.00 0.00 H new ATOM 0 HA GLU A 38 -1.208 -11.314 5.218 1.00 0.00 H new ATOM 0 HB2 GLU A 38 0.804 -12.209 7.271 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -0.695 -13.104 7.125 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -0.194 -13.301 4.624 1.00 0.00 H new ATOM 0 HG3 GLU A 38 1.398 -12.658 4.977 1.00 0.00 H new ATOM 589 N GLN A 39 -1.397 -10.399 8.391 1.00 0.00 N ATOM 590 CA GLN A 39 -2.332 -10.060 9.457 1.00 0.00 C ATOM 591 C GLN A 39 -3.229 -8.897 9.045 1.00 0.00 C ATOM 592 O GLN A 39 -4.455 -9.018 9.037 1.00 0.00 O ATOM 593 CB GLN A 39 -1.572 -9.704 10.736 1.00 0.00 C ATOM 594 CG GLN A 39 -1.255 -10.906 11.610 1.00 0.00 C ATOM 595 CD GLN A 39 -0.555 -10.523 12.899 1.00 0.00 C ATOM 596 OE1 GLN A 39 -0.747 -9.423 13.420 1.00 0.00 O ATOM 597 NE2 GLN A 39 0.262 -11.430 13.422 1.00 0.00 N ATOM 0 H GLN A 39 -0.415 -10.258 8.630 1.00 0.00 H new ATOM 0 HA GLN A 39 -2.960 -10.931 9.646 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -0.641 -9.204 10.468 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -2.162 -8.991 11.313 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -2.180 -11.433 11.846 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -0.626 -11.600 11.052 1.00 0.00 H new ATOM 0 HE21 GLN A 39 0.391 -12.328 12.957 1.00 0.00 H new ATOM 0 HE22 GLN A 39 0.760 -11.228 14.289 1.00 0.00 H new ATOM 606 N LEU A 40 -2.611 -7.772 8.703 1.00 0.00 N ATOM 607 CA LEU A 40 -3.354 -6.587 8.289 1.00 0.00 C ATOM 608 C LEU A 40 -4.385 -6.936 7.221 1.00 0.00 C ATOM 609 O LEU A 40 -5.552 -6.557 7.323 1.00 0.00 O ATOM 610 CB LEU A 40 -2.396 -5.519 7.759 1.00 0.00 C ATOM 611 CG LEU A 40 -3.038 -4.212 7.292 1.00 0.00 C ATOM 612 CD1 LEU A 40 -3.162 -3.235 8.450 1.00 0.00 C ATOM 613 CD2 LEU A 40 -2.232 -3.598 6.157 1.00 0.00 C ATOM 0 H LEU A 40 -1.598 -7.655 8.704 1.00 0.00 H new ATOM 0 HA LEU A 40 -3.879 -6.195 9.160 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -1.674 -5.286 8.542 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -1.836 -5.943 6.926 1.00 0.00 H new ATOM 0 HG LEU A 40 -4.039 -4.433 6.922 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -3.621 -2.311 8.099 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -3.782 -3.674 9.232 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -2.172 -3.019 8.851 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -2.703 -2.669 5.837 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -1.219 -3.391 6.501 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -2.196 -4.294 5.319 1.00 0.00 H new ATOM 625 N ALA A 41 -3.947 -7.662 6.197 1.00 0.00 N ATOM 626 CA ALA A 41 -4.833 -8.066 5.113 1.00 0.00 C ATOM 627 C ALA A 41 -6.158 -8.593 5.653 1.00 0.00 C ATOM 628 O ALA A 41 -7.219 -8.039 5.368 1.00 0.00 O ATOM 629 CB ALA A 41 -4.158 -9.118 4.244 1.00 0.00 C ATOM 0 H ALA A 41 -2.984 -7.982 6.096 1.00 0.00 H new ATOM 0 HA ALA A 41 -5.044 -7.188 4.503 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -4.831 -9.411 3.438 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -3.242 -8.707 3.820 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -3.917 -9.991 4.851 1.00 0.00 H new ATOM 635 N ARG A 42 -6.088 -9.667 6.433 1.00 0.00 N ATOM 636 CA ARG A 42 -7.282 -10.270 7.012 1.00 0.00 C ATOM 637 C ARG A 42 -8.077 -9.242 7.811 1.00 0.00 C ATOM 638 O ARG A 42 -9.308 -9.274 7.834 1.00 0.00 O ATOM 639 CB ARG A 42 -6.901 -11.448 7.911 1.00 0.00 C ATOM 640 CG ARG A 42 -6.868 -12.783 7.185 1.00 0.00 C ATOM 641 CD ARG A 42 -8.193 -13.519 7.314 1.00 0.00 C ATOM 642 NE ARG A 42 -9.326 -12.676 6.943 1.00 0.00 N ATOM 643 CZ ARG A 42 -10.488 -13.154 6.513 1.00 0.00 C ATOM 644 NH1 ARG A 42 -10.670 -14.463 6.401 1.00 0.00 N ATOM 645 NH2 ARG A 42 -11.473 -12.323 6.195 1.00 0.00 N ATOM 0 H ARG A 42 -5.217 -10.137 6.678 1.00 0.00 H new ATOM 0 HA ARG A 42 -7.907 -10.633 6.196 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -5.921 -11.258 8.349 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -7.612 -11.510 8.735 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -6.642 -12.620 6.131 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -6.067 -13.400 7.591 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -8.178 -14.406 6.680 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -8.318 -13.863 8.341 1.00 0.00 H new ATOM 0 HE ARG A 42 -9.219 -11.664 7.018 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -9.916 -15.105 6.645 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -11.564 -14.827 6.070 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -11.338 -11.316 6.281 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -12.365 -12.692 5.865 1.00 0.00 H new ATOM 659 N LYS A 43 -7.366 -8.332 8.467 1.00 0.00 N ATOM 660 CA LYS A 43 -8.003 -7.293 9.268 1.00 0.00 C ATOM 661 C LYS A 43 -8.775 -6.320 8.383 1.00 0.00 C ATOM 662 O LYS A 43 -9.874 -5.887 8.730 1.00 0.00 O ATOM 663 CB LYS A 43 -6.955 -6.535 10.085 1.00 0.00 C ATOM 664 CG LYS A 43 -7.499 -5.293 10.770 1.00 0.00 C ATOM 665 CD LYS A 43 -6.631 -4.880 11.947 1.00 0.00 C ATOM 666 CE LYS A 43 -6.836 -3.416 12.303 1.00 0.00 C ATOM 667 NZ LYS A 43 -8.127 -3.192 13.010 1.00 0.00 N ATOM 0 H LYS A 43 -6.347 -8.293 8.460 1.00 0.00 H new ATOM 0 HA LYS A 43 -8.706 -7.774 9.948 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -6.541 -7.204 10.840 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -6.133 -6.247 9.429 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -7.553 -4.475 10.052 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -8.515 -5.482 11.115 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -6.867 -5.502 12.810 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -5.582 -5.054 11.706 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -6.014 -3.077 12.933 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -6.811 -2.814 11.394 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -8.229 -2.182 13.235 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -8.914 -3.492 12.399 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -8.141 -3.746 13.890 1.00 0.00 H new ATOM 681 N VAL A 44 -8.193 -5.981 7.237 1.00 0.00 N ATOM 682 CA VAL A 44 -8.828 -5.061 6.300 1.00 0.00 C ATOM 683 C VAL A 44 -9.621 -5.816 5.240 1.00 0.00 C ATOM 684 O VAL A 44 -10.159 -5.218 4.308 1.00 0.00 O ATOM 685 CB VAL A 44 -7.788 -4.163 5.604 1.00 0.00 C ATOM 686 CG1 VAL A 44 -7.026 -3.335 6.628 1.00 0.00 C ATOM 687 CG2 VAL A 44 -6.833 -5.002 4.769 1.00 0.00 C ATOM 0 H VAL A 44 -7.283 -6.329 6.935 1.00 0.00 H new ATOM 0 HA VAL A 44 -9.507 -4.436 6.881 1.00 0.00 H new ATOM 0 HB VAL A 44 -8.313 -3.479 4.937 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -6.296 -2.707 6.117 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -7.724 -2.705 7.179 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -6.511 -3.999 7.322 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -6.105 -4.351 4.285 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -6.313 -5.711 5.413 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -7.395 -5.546 4.010 1.00 0.00 H new ATOM 697 N HIS A 45 -9.691 -7.135 5.389 1.00 0.00 N ATOM 698 CA HIS A 45 -10.421 -7.974 4.444 1.00 0.00 C ATOM 699 C HIS A 45 -9.867 -7.810 3.032 1.00 0.00 C ATOM 700 O HIS A 45 -10.620 -7.623 2.076 1.00 0.00 O ATOM 701 CB HIS A 45 -11.909 -7.625 4.464 1.00 0.00 C ATOM 702 CG HIS A 45 -12.664 -8.282 5.579 1.00 0.00 C ATOM 703 ND1 HIS A 45 -13.891 -8.886 5.403 1.00 0.00 N ATOM 704 CD2 HIS A 45 -12.357 -8.431 6.889 1.00 0.00 C ATOM 705 CE1 HIS A 45 -14.308 -9.375 6.557 1.00 0.00 C ATOM 706 NE2 HIS A 45 -13.395 -9.113 7.475 1.00 0.00 N ATOM 0 H HIS A 45 -9.252 -7.646 6.155 1.00 0.00 H new ATOM 0 HA HIS A 45 -10.295 -9.014 4.746 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -12.019 -6.544 4.549 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -12.355 -7.917 3.513 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -11.463 -8.079 7.381 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -15.237 -9.900 6.722 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -13.452 -9.375 8.459 1.00 0.00 H new ATOM 715 N LEU A 46 -8.546 -7.882 2.909 1.00 0.00 N ATOM 716 CA LEU A 46 -7.890 -7.741 1.613 1.00 0.00 C ATOM 717 C LEU A 46 -6.827 -8.818 1.421 1.00 0.00 C ATOM 718 O LEU A 46 -6.581 -9.628 2.315 1.00 0.00 O ATOM 719 CB LEU A 46 -7.256 -6.355 1.488 1.00 0.00 C ATOM 720 CG LEU A 46 -8.216 -5.167 1.573 1.00 0.00 C ATOM 721 CD1 LEU A 46 -7.443 -3.865 1.714 1.00 0.00 C ATOM 722 CD2 LEU A 46 -9.120 -5.123 0.350 1.00 0.00 C ATOM 0 H LEU A 46 -7.908 -8.037 3.690 1.00 0.00 H new ATOM 0 HA LEU A 46 -8.646 -7.859 0.836 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -6.507 -6.248 2.273 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -6.729 -6.303 0.535 1.00 0.00 H new ATOM 0 HG LEU A 46 -8.841 -5.292 2.457 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -8.142 -3.031 1.773 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -6.839 -3.897 2.621 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -6.793 -3.733 0.849 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -9.796 -4.272 0.428 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -8.512 -5.022 -0.549 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -9.701 -6.044 0.294 1.00 0.00 H new ATOM 734 N ARG A 47 -6.199 -8.820 0.250 1.00 0.00 N ATOM 735 CA ARG A 47 -5.162 -9.797 -0.060 1.00 0.00 C ATOM 736 C ARG A 47 -3.774 -9.215 0.196 1.00 0.00 C ATOM 737 O ARG A 47 -3.502 -8.064 -0.143 1.00 0.00 O ATOM 738 CB ARG A 47 -5.276 -10.250 -1.516 1.00 0.00 C ATOM 739 CG ARG A 47 -6.610 -10.899 -1.849 1.00 0.00 C ATOM 740 CD ARG A 47 -6.579 -12.398 -1.593 1.00 0.00 C ATOM 741 NE ARG A 47 -7.920 -12.976 -1.566 1.00 0.00 N ATOM 742 CZ ARG A 47 -8.161 -14.263 -1.344 1.00 0.00 C ATOM 743 NH1 ARG A 47 -7.157 -15.102 -1.131 1.00 0.00 N ATOM 744 NH2 ARG A 47 -9.409 -14.714 -1.334 1.00 0.00 N ATOM 0 H ARG A 47 -6.390 -8.156 -0.500 1.00 0.00 H new ATOM 0 HA ARG A 47 -5.303 -10.659 0.593 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -5.127 -9.389 -2.168 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -4.474 -10.956 -1.732 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -7.398 -10.443 -1.250 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -6.856 -10.712 -2.894 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -5.989 -12.886 -2.369 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -6.081 -12.593 -0.643 1.00 0.00 H new ATOM 0 HE ARG A 47 -8.715 -12.357 -1.726 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -6.196 -14.760 -1.137 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -7.345 -16.090 -0.961 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -10.185 -14.072 -1.497 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -9.593 -15.703 -1.163 1.00 0.00 H new ATOM 758 N GLU A 48 -2.902 -10.020 0.796 1.00 0.00 N ATOM 759 CA GLU A 48 -1.544 -9.584 1.097 1.00 0.00 C ATOM 760 C GLU A 48 -0.957 -8.789 -0.066 1.00 0.00 C ATOM 761 O GLU A 48 -0.324 -7.753 0.135 1.00 0.00 O ATOM 762 CB GLU A 48 -0.654 -10.790 1.406 1.00 0.00 C ATOM 763 CG GLU A 48 -1.139 -11.618 2.584 1.00 0.00 C ATOM 764 CD GLU A 48 -2.124 -12.695 2.174 1.00 0.00 C ATOM 765 OE1 GLU A 48 -1.770 -13.526 1.311 1.00 0.00 O ATOM 766 OE2 GLU A 48 -3.249 -12.708 2.717 1.00 0.00 O ATOM 0 H GLU A 48 -3.112 -10.976 1.083 1.00 0.00 H new ATOM 0 HA GLU A 48 -1.584 -8.937 1.973 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -0.600 -11.427 0.523 1.00 0.00 H new ATOM 0 HB3 GLU A 48 0.358 -10.441 1.610 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -0.283 -12.082 3.074 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -1.609 -10.961 3.316 1.00 0.00 H new ATOM 773 N GLU A 49 -1.172 -9.283 -1.281 1.00 0.00 N ATOM 774 CA GLU A 49 -0.662 -8.620 -2.475 1.00 0.00 C ATOM 775 C GLU A 49 -1.151 -7.176 -2.546 1.00 0.00 C ATOM 776 O GLU A 49 -0.365 -6.251 -2.750 1.00 0.00 O ATOM 777 CB GLU A 49 -1.096 -9.379 -3.731 1.00 0.00 C ATOM 778 CG GLU A 49 -2.602 -9.532 -3.860 1.00 0.00 C ATOM 779 CD GLU A 49 -2.999 -10.487 -4.969 1.00 0.00 C ATOM 780 OE1 GLU A 49 -2.370 -11.561 -5.079 1.00 0.00 O ATOM 781 OE2 GLU A 49 -3.937 -10.162 -5.726 1.00 0.00 O ATOM 0 H GLU A 49 -1.695 -10.139 -1.464 1.00 0.00 H new ATOM 0 HA GLU A 49 0.427 -8.615 -2.420 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -0.716 -8.858 -4.610 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -0.638 -10.368 -3.724 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -3.009 -9.890 -2.914 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -3.048 -8.556 -4.050 1.00 0.00 H new ATOM 788 N LYS A 50 -2.456 -6.991 -2.378 1.00 0.00 N ATOM 789 CA LYS A 50 -3.052 -5.661 -2.421 1.00 0.00 C ATOM 790 C LYS A 50 -2.384 -4.732 -1.413 1.00 0.00 C ATOM 791 O LYS A 50 -2.075 -3.581 -1.724 1.00 0.00 O ATOM 792 CB LYS A 50 -4.554 -5.743 -2.137 1.00 0.00 C ATOM 793 CG LYS A 50 -5.333 -6.499 -3.200 1.00 0.00 C ATOM 794 CD LYS A 50 -5.599 -5.631 -4.419 1.00 0.00 C ATOM 795 CE LYS A 50 -6.420 -6.373 -5.462 1.00 0.00 C ATOM 796 NZ LYS A 50 -7.828 -6.576 -5.020 1.00 0.00 N ATOM 0 H LYS A 50 -3.121 -7.746 -2.211 1.00 0.00 H new ATOM 0 HA LYS A 50 -2.899 -5.254 -3.421 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -4.707 -6.227 -1.173 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -4.955 -4.733 -2.054 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -4.775 -7.387 -3.499 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -6.280 -6.843 -2.783 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -6.126 -4.727 -4.115 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -4.652 -5.316 -4.857 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -6.410 -5.813 -6.397 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -5.960 -7.340 -5.665 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -8.387 -6.962 -5.808 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -7.849 -7.242 -4.222 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -8.233 -5.666 -4.722 1.00 0.00 H new ATOM 810 N VAL A 51 -2.161 -5.238 -0.205 1.00 0.00 N ATOM 811 CA VAL A 51 -1.527 -4.455 0.848 1.00 0.00 C ATOM 812 C VAL A 51 -0.264 -3.769 0.338 1.00 0.00 C ATOM 813 O VAL A 51 -0.042 -2.586 0.593 1.00 0.00 O ATOM 814 CB VAL A 51 -1.166 -5.332 2.062 1.00 0.00 C ATOM 815 CG1 VAL A 51 -0.490 -4.500 3.140 1.00 0.00 C ATOM 816 CG2 VAL A 51 -2.408 -6.020 2.608 1.00 0.00 C ATOM 0 H VAL A 51 -2.410 -6.188 0.069 1.00 0.00 H new ATOM 0 HA VAL A 51 -2.249 -3.699 1.157 1.00 0.00 H new ATOM 0 HB VAL A 51 -0.464 -6.101 1.738 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -0.243 -5.137 3.989 1.00 0.00 H new ATOM 0 HG12 VAL A 51 0.422 -4.058 2.740 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -1.165 -3.708 3.465 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -2.136 -6.636 3.465 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -3.134 -5.268 2.917 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -2.845 -6.650 1.833 1.00 0.00 H new ATOM 826 N GLU A 52 0.560 -4.521 -0.385 1.00 0.00 N ATOM 827 CA GLU A 52 1.801 -3.985 -0.931 1.00 0.00 C ATOM 828 C GLU A 52 1.518 -2.997 -2.059 1.00 0.00 C ATOM 829 O GLU A 52 2.218 -1.996 -2.213 1.00 0.00 O ATOM 830 CB GLU A 52 2.691 -5.120 -1.444 1.00 0.00 C ATOM 831 CG GLU A 52 4.058 -4.655 -1.916 1.00 0.00 C ATOM 832 CD GLU A 52 4.716 -5.642 -2.860 1.00 0.00 C ATOM 833 OE1 GLU A 52 4.480 -6.859 -2.706 1.00 0.00 O ATOM 834 OE2 GLU A 52 5.466 -5.198 -3.754 1.00 0.00 O ATOM 0 H GLU A 52 0.391 -5.502 -0.606 1.00 0.00 H new ATOM 0 HA GLU A 52 2.321 -3.458 -0.131 1.00 0.00 H new ATOM 0 HB2 GLU A 52 2.821 -5.856 -0.650 1.00 0.00 H new ATOM 0 HB3 GLU A 52 2.184 -5.625 -2.267 1.00 0.00 H new ATOM 0 HG2 GLU A 52 3.957 -3.692 -2.416 1.00 0.00 H new ATOM 0 HG3 GLU A 52 4.703 -4.499 -1.051 1.00 0.00 H new ATOM 841 N VAL A 53 0.486 -3.286 -2.846 1.00 0.00 N ATOM 842 CA VAL A 53 0.108 -2.424 -3.959 1.00 0.00 C ATOM 843 C VAL A 53 -0.051 -0.977 -3.505 1.00 0.00 C ATOM 844 O VAL A 53 0.489 -0.059 -4.122 1.00 0.00 O ATOM 845 CB VAL A 53 -1.206 -2.893 -4.611 1.00 0.00 C ATOM 846 CG1 VAL A 53 -1.701 -1.863 -5.615 1.00 0.00 C ATOM 847 CG2 VAL A 53 -1.016 -4.248 -5.276 1.00 0.00 C ATOM 0 H VAL A 53 -0.103 -4.111 -2.733 1.00 0.00 H new ATOM 0 HA VAL A 53 0.911 -2.485 -4.693 1.00 0.00 H new ATOM 0 HB VAL A 53 -1.961 -2.998 -3.832 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -2.630 -2.211 -6.066 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -1.877 -0.915 -5.107 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -0.951 -1.723 -6.393 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -1.954 -4.564 -5.732 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -0.247 -4.171 -6.045 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -0.710 -4.980 -4.529 1.00 0.00 H new ATOM 857 N TRP A 54 -0.795 -0.782 -2.422 1.00 0.00 N ATOM 858 CA TRP A 54 -1.024 0.554 -1.884 1.00 0.00 C ATOM 859 C TRP A 54 0.289 1.207 -1.467 1.00 0.00 C ATOM 860 O TRP A 54 0.601 2.321 -1.888 1.00 0.00 O ATOM 861 CB TRP A 54 -1.977 0.488 -0.689 1.00 0.00 C ATOM 862 CG TRP A 54 -2.461 1.834 -0.240 1.00 0.00 C ATOM 863 CD1 TRP A 54 -3.486 2.558 -0.779 1.00 0.00 C ATOM 864 CD2 TRP A 54 -1.939 2.616 0.839 1.00 0.00 C ATOM 865 NE1 TRP A 54 -3.632 3.743 -0.100 1.00 0.00 N ATOM 866 CE2 TRP A 54 -2.695 3.803 0.897 1.00 0.00 C ATOM 867 CE3 TRP A 54 -0.907 2.429 1.762 1.00 0.00 C ATOM 868 CZ2 TRP A 54 -2.450 4.796 1.842 1.00 0.00 C ATOM 869 CZ3 TRP A 54 -0.664 3.416 2.699 1.00 0.00 C ATOM 870 CH2 TRP A 54 -1.433 4.587 2.734 1.00 0.00 C ATOM 0 H TRP A 54 -1.249 -1.531 -1.900 1.00 0.00 H new ATOM 0 HA TRP A 54 -1.476 1.161 -2.668 1.00 0.00 H new ATOM 0 HB2 TRP A 54 -2.836 -0.130 -0.952 1.00 0.00 H new ATOM 0 HB3 TRP A 54 -1.472 -0.005 0.142 1.00 0.00 H new ATOM 0 HD1 TRP A 54 -4.092 2.245 -1.616 1.00 0.00 H new ATOM 0 HE1 TRP A 54 -4.326 4.462 -0.305 1.00 0.00 H new ATOM 0 HE3 TRP A 54 -0.310 1.529 1.744 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 -3.042 5.699 1.870 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 0.132 3.282 3.416 1.00 0.00 H new ATOM 0 HH2 TRP A 54 -1.219 5.339 3.479 1.00 0.00 H new ATOM 881 N PHE A 55 1.055 0.506 -0.637 1.00 0.00 N ATOM 882 CA PHE A 55 2.336 1.018 -0.163 1.00 0.00 C ATOM 883 C PHE A 55 3.203 1.479 -1.330 1.00 0.00 C ATOM 884 O PHE A 55 4.178 2.209 -1.145 1.00 0.00 O ATOM 885 CB PHE A 55 3.072 -0.055 0.642 1.00 0.00 C ATOM 886 CG PHE A 55 2.755 -0.025 2.110 1.00 0.00 C ATOM 887 CD1 PHE A 55 1.472 -0.292 2.561 1.00 0.00 C ATOM 888 CD2 PHE A 55 3.740 0.270 3.039 1.00 0.00 C ATOM 889 CE1 PHE A 55 1.178 -0.267 3.911 1.00 0.00 C ATOM 890 CE2 PHE A 55 3.451 0.296 4.390 1.00 0.00 C ATOM 891 CZ PHE A 55 2.168 0.029 4.827 1.00 0.00 C ATOM 0 H PHE A 55 0.811 -0.417 -0.279 1.00 0.00 H new ATOM 0 HA PHE A 55 2.140 1.875 0.481 1.00 0.00 H new ATOM 0 HB2 PHE A 55 2.816 -1.037 0.243 1.00 0.00 H new ATOM 0 HB3 PHE A 55 4.146 0.074 0.508 1.00 0.00 H new ATOM 0 HD1 PHE A 55 0.693 -0.522 1.849 1.00 0.00 H new ATOM 0 HD2 PHE A 55 4.744 0.482 2.703 1.00 0.00 H new ATOM 0 HE1 PHE A 55 0.175 -0.479 4.249 1.00 0.00 H new ATOM 0 HE2 PHE A 55 4.228 0.525 5.104 1.00 0.00 H new ATOM 0 HZ PHE A 55 1.940 0.052 5.882 1.00 0.00 H new ATOM 901 N LYS A 56 2.843 1.047 -2.534 1.00 0.00 N ATOM 902 CA LYS A 56 3.586 1.414 -3.733 1.00 0.00 C ATOM 903 C LYS A 56 2.987 2.655 -4.387 1.00 0.00 C ATOM 904 O LYS A 56 3.698 3.610 -4.697 1.00 0.00 O ATOM 905 CB LYS A 56 3.593 0.253 -4.730 1.00 0.00 C ATOM 906 CG LYS A 56 4.520 -0.883 -4.334 1.00 0.00 C ATOM 907 CD LYS A 56 3.987 -2.227 -4.802 1.00 0.00 C ATOM 908 CE LYS A 56 4.269 -2.455 -6.279 1.00 0.00 C ATOM 909 NZ LYS A 56 3.258 -1.790 -7.146 1.00 0.00 N ATOM 0 H LYS A 56 2.040 0.442 -2.705 1.00 0.00 H new ATOM 0 HA LYS A 56 4.611 1.639 -3.439 1.00 0.00 H new ATOM 0 HB2 LYS A 56 2.579 -0.135 -4.831 1.00 0.00 H new ATOM 0 HB3 LYS A 56 3.889 0.628 -5.710 1.00 0.00 H new ATOM 0 HG2 LYS A 56 5.508 -0.713 -4.762 1.00 0.00 H new ATOM 0 HG3 LYS A 56 4.640 -0.895 -3.251 1.00 0.00 H new ATOM 0 HD2 LYS A 56 4.444 -3.025 -4.216 1.00 0.00 H new ATOM 0 HD3 LYS A 56 2.913 -2.276 -4.624 1.00 0.00 H new ATOM 0 HE2 LYS A 56 5.262 -2.076 -6.522 1.00 0.00 H new ATOM 0 HE3 LYS A 56 4.277 -3.525 -6.486 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 3.209 -2.281 -8.062 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 2.327 -1.826 -6.684 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 3.530 -0.798 -7.299 1.00 0.00 H new ATOM 923 N ASN A 57 1.674 2.634 -4.592 1.00 0.00 N ATOM 924 CA ASN A 57 0.978 3.759 -5.207 1.00 0.00 C ATOM 925 C ASN A 57 1.019 4.986 -4.301 1.00 0.00 C ATOM 926 O ASN A 57 0.954 6.121 -4.773 1.00 0.00 O ATOM 927 CB ASN A 57 -0.473 3.383 -5.511 1.00 0.00 C ATOM 928 CG ASN A 57 -1.405 3.697 -4.357 1.00 0.00 C ATOM 929 OD1 ASN A 57 -1.375 4.794 -3.800 1.00 0.00 O ATOM 930 ND2 ASN A 57 -2.240 2.730 -3.991 1.00 0.00 N ATOM 0 H ASN A 57 1.071 1.851 -4.341 1.00 0.00 H new ATOM 0 HA ASN A 57 1.486 4.002 -6.140 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -0.806 3.919 -6.400 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -0.529 2.319 -5.741 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -2.890 2.882 -3.220 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -2.231 1.835 -4.481 1.00 0.00 H new ATOM 937 N ARG A 58 1.127 4.749 -2.998 1.00 0.00 N ATOM 938 CA ARG A 58 1.176 5.834 -2.026 1.00 0.00 C ATOM 939 C ARG A 58 2.543 6.512 -2.036 1.00 0.00 C ATOM 940 O ARG A 58 2.637 7.740 -2.036 1.00 0.00 O ATOM 941 CB ARG A 58 0.868 5.305 -0.624 1.00 0.00 C ATOM 942 CG ARG A 58 1.425 6.175 0.491 1.00 0.00 C ATOM 943 CD ARG A 58 0.789 7.556 0.490 1.00 0.00 C ATOM 944 NE ARG A 58 1.062 8.287 1.724 1.00 0.00 N ATOM 945 CZ ARG A 58 0.735 9.560 1.913 1.00 0.00 C ATOM 946 NH1 ARG A 58 0.125 10.241 0.953 1.00 0.00 N ATOM 947 NH2 ARG A 58 1.017 10.155 3.065 1.00 0.00 N ATOM 0 H ARG A 58 1.182 3.815 -2.591 1.00 0.00 H new ATOM 0 HA ARG A 58 0.422 6.571 -2.303 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -0.212 5.224 -0.505 1.00 0.00 H new ATOM 0 HB3 ARG A 58 1.276 4.299 -0.527 1.00 0.00 H new ATOM 0 HG2 ARG A 58 1.249 5.693 1.453 1.00 0.00 H new ATOM 0 HG3 ARG A 58 2.505 6.270 0.375 1.00 0.00 H new ATOM 0 HD2 ARG A 58 1.164 8.127 -0.360 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -0.289 7.458 0.358 1.00 0.00 H new ATOM 0 HE ARG A 58 1.530 7.792 2.483 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -0.094 9.787 0.066 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -0.125 11.219 1.101 1.00 0.00 H new ATOM 0 HH21 ARG A 58 1.486 9.634 3.807 1.00 0.00 H new ATOM 0 HH22 ARG A 58 0.765 11.133 3.209 1.00 0.00 H new