USER MOD reduce.3.24.130724 H: found=0, std=0, add=135, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 133 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 15 CYS SG : rot -161:sc= -0.814 USER MOD Set 1.2: A 18 HIS : no HD1:sc= -8.46! C(o=-8.9!,f=-8.6!) USER MOD Set 1.3: A 34 CYS SG : rot 152:sc= 0.105 USER MOD Set 1.4: A 37 CYS SG : rot -47:sc= 0.312 USER MOD Single : A 14 THR OG1 : rot 16:sc= 0.764 USER MOD Single : A 17 ASN : amide:sc= -0.495 X(o=-0.5,f=0) USER MOD ----------------------------------------------------------------- ATOM 187 N THR A 14 -3.807 -9.439 -4.912 1.00 0.00 N ATOM 188 CA THR A 14 -3.461 -10.839 -4.696 1.00 0.00 C ATOM 189 C THR A 14 -2.085 -11.160 -5.271 1.00 0.00 C ATOM 190 O THR A 14 -1.373 -10.271 -5.739 1.00 0.00 O ATOM 191 CB THR A 14 -4.516 -11.750 -5.329 1.00 0.00 C ATOM 192 OG1 THR A 14 -5.729 -11.048 -5.533 1.00 0.00 O ATOM 193 CG2 THR A 14 -4.829 -12.972 -4.493 1.00 0.00 C ATOM 0 HA THR A 14 -3.433 -11.016 -3.621 1.00 0.00 H new ATOM 0 HB THR A 14 -4.085 -12.076 -6.276 1.00 0.00 H new ATOM 0 HG1 THR A 14 -5.564 -10.084 -5.471 1.00 0.00 H new ATOM 0 HG21 THR A 14 -5.584 -13.575 -4.998 1.00 0.00 H new ATOM 0 HG22 THR A 14 -3.923 -13.563 -4.359 1.00 0.00 H new ATOM 0 HG23 THR A 14 -5.206 -12.660 -3.519 1.00 0.00 H new ATOM 201 N CYS A 15 -1.719 -12.436 -5.227 1.00 0.00 N ATOM 202 CA CYS A 15 -0.428 -12.883 -5.740 1.00 0.00 C ATOM 203 C CYS A 15 -0.568 -13.413 -7.168 1.00 0.00 C ATOM 204 O CYS A 15 -1.539 -14.099 -7.489 1.00 0.00 O ATOM 205 CB CYS A 15 0.146 -13.967 -4.827 1.00 0.00 C ATOM 206 SG CYS A 15 1.696 -14.699 -5.410 1.00 0.00 S ATOM 0 H CYS A 15 -2.299 -13.181 -4.841 1.00 0.00 H new ATOM 0 HA CYS A 15 0.254 -12.033 -5.757 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.310 -13.541 -3.837 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.595 -14.759 -4.714 1.00 0.00 H new ATOM 0 HG CYS A 15 1.887 -15.840 -4.818 1.00 0.00 H new ATOM 211 N PRO A 16 0.401 -13.100 -8.048 1.00 0.00 N ATOM 212 CA PRO A 16 0.372 -13.549 -9.445 1.00 0.00 C ATOM 213 C PRO A 16 0.351 -15.068 -9.575 1.00 0.00 C ATOM 214 O PRO A 16 -0.293 -15.617 -10.469 1.00 0.00 O ATOM 215 CB PRO A 16 1.668 -12.985 -10.039 1.00 0.00 C ATOM 216 CG PRO A 16 2.068 -11.880 -9.124 1.00 0.00 C ATOM 217 CD PRO A 16 1.593 -12.285 -7.759 1.00 0.00 C ATOM 0 HA PRO A 16 -0.530 -13.207 -9.953 1.00 0.00 H new ATOM 0 HB2 PRO A 16 2.442 -13.751 -10.094 1.00 0.00 H new ATOM 0 HB3 PRO A 16 1.510 -12.619 -11.053 1.00 0.00 H new ATOM 0 HG2 PRO A 16 3.148 -11.735 -9.135 1.00 0.00 H new ATOM 0 HG3 PRO A 16 1.617 -10.936 -9.431 1.00 0.00 H new ATOM 0 HD2 PRO A 16 2.351 -12.855 -7.221 1.00 0.00 H new ATOM 0 HD3 PRO A 16 1.350 -11.419 -7.144 1.00 0.00 H new ATOM 225 N ASN A 17 1.069 -15.742 -8.685 1.00 0.00 N ATOM 226 CA ASN A 17 1.141 -17.200 -8.706 1.00 0.00 C ATOM 227 C ASN A 17 0.320 -17.827 -7.579 1.00 0.00 C ATOM 228 O ASN A 17 0.200 -19.050 -7.501 1.00 0.00 O ATOM 229 CB ASN A 17 2.597 -17.657 -8.601 1.00 0.00 C ATOM 230 CG ASN A 17 3.272 -17.753 -9.955 1.00 0.00 C ATOM 231 OD1 ASN A 17 3.905 -18.760 -10.275 1.00 0.00 O ATOM 232 ND2 ASN A 17 3.142 -16.705 -10.759 1.00 0.00 N ATOM 0 H ASN A 17 1.610 -15.304 -7.940 1.00 0.00 H new ATOM 0 HA ASN A 17 0.719 -17.535 -9.653 1.00 0.00 H new ATOM 0 HB2 ASN A 17 3.149 -16.959 -7.971 1.00 0.00 H new ATOM 0 HB3 ASN A 17 2.635 -18.629 -8.109 1.00 0.00 H new ATOM 0 HD21 ASN A 17 3.575 -16.714 -11.682 1.00 0.00 H new ATOM 0 HD22 ASN A 17 2.609 -15.891 -10.454 1.00 0.00 H new ATOM 239 N HIS A 18 -0.245 -16.996 -6.707 1.00 0.00 N ATOM 240 CA HIS A 18 -1.049 -17.493 -5.596 1.00 0.00 C ATOM 241 C HIS A 18 -2.370 -16.734 -5.492 1.00 0.00 C ATOM 242 O HIS A 18 -2.519 -15.841 -4.658 1.00 0.00 O ATOM 243 CB HIS A 18 -0.276 -17.377 -4.280 1.00 0.00 C ATOM 244 CG HIS A 18 0.910 -18.284 -4.198 1.00 0.00 C ATOM 245 ND1 HIS A 18 2.170 -17.797 -3.934 1.00 0.00 N ATOM 246 CD2 HIS A 18 0.971 -19.630 -4.337 1.00 0.00 C ATOM 247 CE1 HIS A 18 2.961 -18.858 -3.916 1.00 0.00 C ATOM 248 NE2 HIS A 18 2.278 -19.988 -4.157 1.00 0.00 N ATOM 0 H HIS A 18 -0.161 -15.980 -6.748 1.00 0.00 H new ATOM 0 HA HIS A 18 -1.269 -18.543 -5.787 1.00 0.00 H new ATOM 0 HB2 HIS A 18 0.056 -16.347 -4.154 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -0.950 -17.599 -3.452 1.00 0.00 H new ATOM 0 HD2 HIS A 18 0.145 -20.293 -4.549 1.00 0.00 H new ATOM 0 HE1 HIS A 18 4.024 -18.819 -3.730 1.00 0.00 H new ATOM 0 HE2 HIS A 18 2.661 -20.933 -4.198 1.00 0.00 H new ATOM 256 N PRO A 19 -3.351 -17.083 -6.341 1.00 0.00 N ATOM 257 CA PRO A 19 -4.665 -16.432 -6.338 1.00 0.00 C ATOM 258 C PRO A 19 -5.458 -16.740 -5.072 1.00 0.00 C ATOM 259 O PRO A 19 -6.290 -15.943 -4.640 1.00 0.00 O ATOM 260 CB PRO A 19 -5.363 -17.028 -7.564 1.00 0.00 C ATOM 261 CG PRO A 19 -4.687 -18.336 -7.790 1.00 0.00 C ATOM 262 CD PRO A 19 -3.258 -18.140 -7.365 1.00 0.00 C ATOM 0 HA PRO A 19 -4.581 -15.346 -6.367 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -6.430 -17.160 -7.386 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -5.263 -16.376 -8.432 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -5.162 -19.127 -7.210 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -4.746 -18.630 -8.838 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -2.830 -19.057 -6.959 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -2.628 -17.836 -8.201 1.00 0.00 H new ATOM 270 N ASP A 20 -5.192 -17.901 -4.482 1.00 0.00 N ATOM 271 CA ASP A 20 -5.878 -18.314 -3.263 1.00 0.00 C ATOM 272 C ASP A 20 -5.424 -17.475 -2.074 1.00 0.00 C ATOM 273 O ASP A 20 -6.182 -16.660 -1.549 1.00 0.00 O ATOM 274 CB ASP A 20 -5.622 -19.797 -2.986 1.00 0.00 C ATOM 275 CG ASP A 20 -6.409 -20.702 -3.913 1.00 0.00 C ATOM 276 OD1 ASP A 20 -6.009 -20.839 -5.088 1.00 0.00 O ATOM 277 OD2 ASP A 20 -7.425 -21.274 -3.463 1.00 0.00 O ATOM 0 H ASP A 20 -4.506 -18.572 -4.828 1.00 0.00 H new ATOM 0 HA ASP A 20 -6.947 -18.159 -3.406 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.558 -20.006 -3.096 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -5.886 -20.022 -1.953 1.00 0.00 H new ATOM 282 N ALA A 21 -4.178 -17.680 -1.653 1.00 0.00 N ATOM 283 CA ALA A 21 -3.622 -16.941 -0.526 1.00 0.00 C ATOM 284 C ALA A 21 -3.248 -15.520 -0.935 1.00 0.00 C ATOM 285 O ALA A 21 -2.408 -15.317 -1.812 1.00 0.00 O ATOM 286 CB ALA A 21 -2.410 -17.667 0.034 1.00 0.00 C ATOM 0 H ALA A 21 -3.536 -18.351 -2.076 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.385 -16.880 0.250 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.005 -17.104 0.875 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.705 -18.661 0.371 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.650 -17.758 -0.742 1.00 0.00 H new ATOM 292 N ILE A 22 -3.878 -14.540 -0.295 1.00 0.00 N ATOM 293 CA ILE A 22 -3.611 -13.140 -0.595 1.00 0.00 C ATOM 294 C ILE A 22 -2.489 -12.591 0.282 1.00 0.00 C ATOM 295 O ILE A 22 -2.304 -13.031 1.417 1.00 0.00 O ATOM 296 CB ILE A 22 -4.875 -12.274 -0.403 1.00 0.00 C ATOM 297 CG1 ILE A 22 -4.607 -10.833 -0.840 1.00 0.00 C ATOM 298 CG2 ILE A 22 -5.338 -12.319 1.046 1.00 0.00 C ATOM 299 CD1 ILE A 22 -5.860 -10.075 -1.221 1.00 0.00 C ATOM 0 H ILE A 22 -4.576 -14.690 0.434 1.00 0.00 H new ATOM 0 HA ILE A 22 -3.303 -13.093 -1.640 1.00 0.00 H new ATOM 0 HB ILE A 22 -5.670 -12.680 -1.028 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -4.104 -10.304 -0.031 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -3.924 -10.840 -1.689 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -6.230 -11.703 1.162 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -5.569 -13.348 1.322 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -4.547 -11.938 1.693 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -5.595 -9.061 -1.520 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.353 -10.581 -2.051 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -6.536 -10.036 -0.367 1.00 0.00 H new ATOM 311 N LEU A 23 -1.745 -11.629 -0.252 1.00 0.00 N ATOM 312 CA LEU A 23 -0.641 -11.017 0.480 1.00 0.00 C ATOM 313 C LEU A 23 -1.132 -10.397 1.787 1.00 0.00 C ATOM 314 O LEU A 23 -2.144 -9.696 1.813 1.00 0.00 O ATOM 315 CB LEU A 23 0.034 -9.948 -0.380 1.00 0.00 C ATOM 316 CG LEU A 23 0.997 -10.483 -1.440 1.00 0.00 C ATOM 317 CD1 LEU A 23 0.312 -11.533 -2.302 1.00 0.00 C ATOM 318 CD2 LEU A 23 1.525 -9.347 -2.302 1.00 0.00 C ATOM 0 H LEU A 23 -1.886 -11.255 -1.191 1.00 0.00 H new ATOM 0 HA LEU A 23 0.083 -11.797 0.717 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.739 -9.361 -0.876 1.00 0.00 H new ATOM 0 HB3 LEU A 23 0.579 -9.268 0.274 1.00 0.00 H new ATOM 0 HG LEU A 23 1.841 -10.951 -0.933 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.013 -11.902 -3.051 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -0.018 -12.361 -1.674 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.550 -11.089 -2.800 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.209 -9.746 -3.051 1.00 0.00 H new ATOM 0 HD22 LEU A 23 0.692 -8.850 -2.799 1.00 0.00 H new ATOM 0 HD23 LEU A 23 2.053 -8.629 -1.674 1.00 0.00 H new ATOM 330 N VAL A 24 -0.406 -10.660 2.868 1.00 0.00 N ATOM 331 CA VAL A 24 -0.759 -10.132 4.179 1.00 0.00 C ATOM 332 C VAL A 24 0.315 -9.177 4.689 1.00 0.00 C ATOM 333 O VAL A 24 1.449 -9.192 4.210 1.00 0.00 O ATOM 334 CB VAL A 24 -0.947 -11.266 5.207 1.00 0.00 C ATOM 335 CG1 VAL A 24 -1.513 -10.722 6.510 1.00 0.00 C ATOM 336 CG2 VAL A 24 -1.843 -12.360 4.643 1.00 0.00 C ATOM 0 H VAL A 24 0.434 -11.238 2.861 1.00 0.00 H new ATOM 0 HA VAL A 24 -1.700 -9.594 4.064 1.00 0.00 H new ATOM 0 HB VAL A 24 0.030 -11.702 5.417 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -1.638 -11.538 7.221 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -0.828 -9.982 6.923 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -2.480 -10.255 6.320 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -1.963 -13.150 5.384 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -2.819 -11.941 4.399 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -1.390 -12.773 3.742 1.00 0.00 H new ATOM 464 N ILE A 33 3.428 -9.150 2.268 1.00 0.00 N ATOM 465 CA ILE A 33 4.128 -10.384 1.960 1.00 0.00 C ATOM 466 C ILE A 33 3.149 -11.507 1.644 1.00 0.00 C ATOM 467 O ILE A 33 2.013 -11.494 2.110 1.00 0.00 O ATOM 468 CB ILE A 33 5.020 -10.812 3.136 1.00 0.00 C ATOM 469 CG1 ILE A 33 4.181 -10.998 4.404 1.00 0.00 C ATOM 470 CG2 ILE A 33 6.123 -9.792 3.367 1.00 0.00 C ATOM 471 CD1 ILE A 33 4.002 -12.447 4.800 1.00 0.00 C ATOM 0 HA ILE A 33 4.748 -10.195 1.084 1.00 0.00 H new ATOM 0 HB ILE A 33 5.484 -11.767 2.889 1.00 0.00 H new ATOM 0 HG12 ILE A 33 4.654 -10.461 5.226 1.00 0.00 H new ATOM 0 HG13 ILE A 33 3.200 -10.547 4.251 1.00 0.00 H new ATOM 0 HG21 ILE A 33 6.745 -10.111 4.203 1.00 0.00 H new ATOM 0 HG22 ILE A 33 6.736 -9.710 2.470 1.00 0.00 H new ATOM 0 HG23 ILE A 33 5.680 -8.822 3.594 1.00 0.00 H new ATOM 0 HD11 ILE A 33 3.398 -12.505 5.706 1.00 0.00 H new ATOM 0 HD12 ILE A 33 3.501 -12.985 3.995 1.00 0.00 H new ATOM 0 HD13 ILE A 33 4.977 -12.897 4.985 1.00 0.00 H new ATOM 483 N CYS A 34 3.586 -12.481 0.852 1.00 0.00 N ATOM 484 CA CYS A 34 2.722 -13.601 0.491 1.00 0.00 C ATOM 485 C CYS A 34 2.942 -14.786 1.430 1.00 0.00 C ATOM 486 O CYS A 34 4.079 -15.145 1.729 1.00 0.00 O ATOM 487 CB CYS A 34 2.987 -14.018 -0.952 1.00 0.00 C ATOM 488 SG CYS A 34 1.796 -15.197 -1.631 1.00 0.00 S ATOM 0 H CYS A 34 4.523 -12.519 0.451 1.00 0.00 H new ATOM 0 HA CYS A 34 1.685 -13.280 0.587 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.991 -13.126 -1.578 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.984 -14.455 -1.012 1.00 0.00 H new ATOM 0 HG CYS A 34 1.717 -15.041 -2.919 1.00 0.00 H new ATOM 493 N PRO A 35 1.853 -15.411 1.912 1.00 0.00 N ATOM 494 CA PRO A 35 1.944 -16.558 2.821 1.00 0.00 C ATOM 495 C PRO A 35 2.374 -17.840 2.111 1.00 0.00 C ATOM 496 O PRO A 35 2.550 -18.879 2.747 1.00 0.00 O ATOM 497 CB PRO A 35 0.518 -16.695 3.352 1.00 0.00 C ATOM 498 CG PRO A 35 -0.340 -16.156 2.262 1.00 0.00 C ATOM 499 CD PRO A 35 0.452 -15.052 1.614 1.00 0.00 C ATOM 0 HA PRO A 35 2.695 -16.404 3.596 1.00 0.00 H new ATOM 0 HB2 PRO A 35 0.274 -17.735 3.571 1.00 0.00 H new ATOM 0 HB3 PRO A 35 0.383 -16.134 4.277 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -0.587 -16.934 1.540 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -1.282 -15.778 2.659 1.00 0.00 H new ATOM 0 HD2 PRO A 35 0.270 -15.004 0.540 1.00 0.00 H new ATOM 0 HD3 PRO A 35 0.192 -14.077 2.025 1.00 0.00 H new ATOM 507 N GLU A 36 2.538 -17.768 0.791 1.00 0.00 N ATOM 508 CA GLU A 36 2.942 -18.929 0.009 1.00 0.00 C ATOM 509 C GLU A 36 4.366 -18.772 -0.522 1.00 0.00 C ATOM 510 O GLU A 36 5.303 -19.355 0.024 1.00 0.00 O ATOM 511 CB GLU A 36 1.967 -19.151 -1.147 1.00 0.00 C ATOM 512 CG GLU A 36 0.569 -19.544 -0.698 1.00 0.00 C ATOM 513 CD GLU A 36 0.371 -21.046 -0.646 1.00 0.00 C ATOM 514 OE1 GLU A 36 1.016 -21.757 -1.446 1.00 0.00 O ATOM 515 OE2 GLU A 36 -0.428 -21.511 0.193 1.00 0.00 O ATOM 0 H GLU A 36 2.397 -16.919 0.244 1.00 0.00 H new ATOM 0 HA GLU A 36 2.923 -19.800 0.664 1.00 0.00 H new ATOM 0 HB2 GLU A 36 1.906 -18.238 -1.740 1.00 0.00 H new ATOM 0 HB3 GLU A 36 2.362 -19.929 -1.800 1.00 0.00 H new ATOM 0 HG2 GLU A 36 0.377 -19.122 0.288 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -0.162 -19.109 -1.379 1.00 0.00 H new ATOM 522 N CYS A 37 4.531 -17.985 -1.585 1.00 0.00 N ATOM 523 CA CYS A 37 5.856 -17.771 -2.165 1.00 0.00 C ATOM 524 C CYS A 37 6.740 -16.960 -1.224 1.00 0.00 C ATOM 525 O CYS A 37 7.966 -16.997 -1.326 1.00 0.00 O ATOM 526 CB CYS A 37 5.771 -17.064 -3.524 1.00 0.00 C ATOM 527 SG CYS A 37 4.903 -15.482 -3.505 1.00 0.00 S ATOM 0 H CYS A 37 3.774 -17.491 -2.057 1.00 0.00 H new ATOM 0 HA CYS A 37 6.300 -18.755 -2.314 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.782 -16.902 -3.897 1.00 0.00 H new ATOM 0 HB3 CYS A 37 5.273 -17.727 -4.231 1.00 0.00 H new ATOM 0 HG CYS A 37 3.782 -15.610 -2.859 1.00 0.00 H new ATOM 532 N GLY A 38 6.114 -16.222 -0.313 1.00 0.00 N ATOM 533 CA GLY A 38 6.868 -15.412 0.621 1.00 0.00 C ATOM 534 C GLY A 38 7.473 -14.193 -0.043 1.00 0.00 C ATOM 535 O GLY A 38 8.683 -13.977 0.025 1.00 0.00 O ATOM 0 H GLY A 38 5.101 -16.171 -0.206 1.00 0.00 H new ATOM 0 HA2 GLY A 38 6.215 -15.095 1.435 1.00 0.00 H new ATOM 0 HA3 GLY A 38 7.661 -16.014 1.065 1.00 0.00 H new ATOM 539 N LEU A 39 6.631 -13.391 -0.687 1.00 0.00 N ATOM 540 CA LEU A 39 7.097 -12.188 -1.362 1.00 0.00 C ATOM 541 C LEU A 39 6.990 -10.985 -0.435 1.00 0.00 C ATOM 542 O LEU A 39 6.562 -11.116 0.711 1.00 0.00 O ATOM 543 CB LEU A 39 6.298 -11.948 -2.648 1.00 0.00 C ATOM 544 CG LEU A 39 4.961 -11.225 -2.465 1.00 0.00 C ATOM 545 CD1 LEU A 39 5.132 -9.727 -2.671 1.00 0.00 C ATOM 546 CD2 LEU A 39 3.917 -11.782 -3.423 1.00 0.00 C ATOM 0 H LEU A 39 5.626 -13.553 -0.755 1.00 0.00 H new ATOM 0 HA LEU A 39 8.144 -12.326 -1.630 1.00 0.00 H new ATOM 0 HB2 LEU A 39 6.914 -11.368 -3.336 1.00 0.00 H new ATOM 0 HB3 LEU A 39 6.109 -12.911 -3.123 1.00 0.00 H new ATOM 0 HG LEU A 39 4.615 -11.394 -1.445 1.00 0.00 H new ATOM 0 HD11 LEU A 39 4.172 -9.229 -2.537 1.00 0.00 H new ATOM 0 HD12 LEU A 39 5.846 -9.339 -1.945 1.00 0.00 H new ATOM 0 HD13 LEU A 39 5.501 -9.538 -3.679 1.00 0.00 H new ATOM 0 HD21 LEU A 39 2.973 -11.256 -3.279 1.00 0.00 H new ATOM 0 HD22 LEU A 39 4.255 -11.645 -4.450 1.00 0.00 H new ATOM 0 HD23 LEU A 39 3.774 -12.845 -3.227 1.00 0.00 H new ATOM 558 N VAL A 40 7.386 -9.820 -0.936 1.00 0.00 N ATOM 559 CA VAL A 40 7.340 -8.594 -0.151 1.00 0.00 C ATOM 560 C VAL A 40 7.079 -7.378 -1.036 1.00 0.00 C ATOM 561 O VAL A 40 8.009 -6.791 -1.589 1.00 0.00 O ATOM 562 CB VAL A 40 8.657 -8.379 0.615 1.00 0.00 C ATOM 563 CG1 VAL A 40 8.548 -7.184 1.550 1.00 0.00 C ATOM 564 CG2 VAL A 40 9.040 -9.635 1.383 1.00 0.00 C ATOM 0 H VAL A 40 7.743 -9.700 -1.884 1.00 0.00 H new ATOM 0 HA VAL A 40 6.520 -8.702 0.559 1.00 0.00 H new ATOM 0 HB VAL A 40 9.444 -8.169 -0.109 1.00 0.00 H new ATOM 0 HG11 VAL A 40 9.490 -7.051 2.081 1.00 0.00 H new ATOM 0 HG12 VAL A 40 8.328 -6.287 0.970 1.00 0.00 H new ATOM 0 HG13 VAL A 40 7.747 -7.357 2.269 1.00 0.00 H new ATOM 0 HG21 VAL A 40 9.974 -9.464 1.918 1.00 0.00 H new ATOM 0 HG22 VAL A 40 8.253 -9.880 2.096 1.00 0.00 H new ATOM 0 HG23 VAL A 40 9.168 -10.463 0.686 1.00 0.00 H new