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 -163:sc= -0.0851 USER MOD Set 1.2: A 18 HIS : no HD1:sc= -8.75! C(o=-11!,f=-12!) USER MOD Set 1.3: A 34 CYS SG : rot 163:sc= 0.773 USER MOD Set 1.4: A 37 CYS SG : rot -47:sc= -3.13! USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 187 N THR A 14 -3.758 -9.350 -4.853 1.00 0.00 N ATOM 188 CA THR A 14 -3.433 -10.746 -4.574 1.00 0.00 C ATOM 189 C THR A 14 -2.130 -11.154 -5.254 1.00 0.00 C ATOM 190 O THR A 14 -1.401 -10.311 -5.778 1.00 0.00 O ATOM 191 CB THR A 14 -4.570 -11.661 -5.036 1.00 0.00 C ATOM 192 OG1 THR A 14 -4.523 -11.851 -6.438 1.00 0.00 O ATOM 193 CG2 THR A 14 -5.946 -11.131 -4.691 1.00 0.00 C ATOM 0 HA THR A 14 -3.306 -10.850 -3.497 1.00 0.00 H new ATOM 0 HB THR A 14 -4.417 -12.600 -4.504 1.00 0.00 H new ATOM 0 HG1 THR A 14 -5.257 -12.440 -6.713 1.00 0.00 H new ATOM 0 HG21 THR A 14 -6.704 -11.828 -5.047 1.00 0.00 H new ATOM 0 HG22 THR A 14 -6.033 -11.021 -3.610 1.00 0.00 H new ATOM 0 HG23 THR A 14 -6.092 -10.161 -5.167 1.00 0.00 H new ATOM 201 N CYS A 15 -1.844 -12.451 -5.239 1.00 0.00 N ATOM 202 CA CYS A 15 -0.631 -12.975 -5.852 1.00 0.00 C ATOM 203 C CYS A 15 -0.915 -13.507 -7.257 1.00 0.00 C ATOM 204 O CYS A 15 -1.923 -14.180 -7.478 1.00 0.00 O ATOM 205 CB CYS A 15 -0.040 -14.086 -4.984 1.00 0.00 C ATOM 206 SG CYS A 15 1.569 -14.690 -5.549 1.00 0.00 S ATOM 0 H CYS A 15 -2.438 -13.160 -4.808 1.00 0.00 H new ATOM 0 HA CYS A 15 0.089 -12.160 -5.931 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.060 -13.719 -3.962 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.740 -14.921 -4.956 1.00 0.00 H new ATOM 0 HG CYS A 15 1.822 -15.837 -4.992 1.00 0.00 H new ATOM 211 N PRO A 16 -0.033 -13.213 -8.231 1.00 0.00 N ATOM 212 CA PRO A 16 -0.205 -13.668 -9.616 1.00 0.00 C ATOM 213 C PRO A 16 -0.188 -15.188 -9.738 1.00 0.00 C ATOM 214 O PRO A 16 -0.779 -15.751 -10.661 1.00 0.00 O ATOM 215 CB PRO A 16 0.997 -13.064 -10.356 1.00 0.00 C ATOM 216 CG PRO A 16 1.503 -11.980 -9.468 1.00 0.00 C ATOM 217 CD PRO A 16 1.194 -12.415 -8.066 1.00 0.00 C ATOM 0 HA PRO A 16 -1.169 -13.358 -10.020 1.00 0.00 H new ATOM 0 HB2 PRO A 16 1.766 -13.815 -10.536 1.00 0.00 H new ATOM 0 HB3 PRO A 16 0.702 -12.670 -11.329 1.00 0.00 H new ATOM 0 HG2 PRO A 16 2.575 -11.833 -9.604 1.00 0.00 H new ATOM 0 HG3 PRO A 16 1.019 -11.030 -9.697 1.00 0.00 H new ATOM 0 HD2 PRO A 16 2.005 -13.005 -7.638 1.00 0.00 H new ATOM 0 HD3 PRO A 16 1.036 -11.563 -7.404 1.00 0.00 H new ATOM 225 N ASN A 17 0.499 -15.847 -8.811 1.00 0.00 N ATOM 226 CA ASN A 17 0.597 -17.304 -8.826 1.00 0.00 C ATOM 227 C ASN A 17 -0.106 -17.930 -7.620 1.00 0.00 C ATOM 228 O ASN A 17 -0.296 -19.145 -7.569 1.00 0.00 O ATOM 229 CB ASN A 17 2.065 -17.735 -8.852 1.00 0.00 C ATOM 230 CG ASN A 17 2.569 -17.989 -10.259 1.00 0.00 C ATOM 231 OD1 ASN A 17 2.293 -19.033 -10.851 1.00 0.00 O ATOM 232 ND2 ASN A 17 3.310 -17.031 -10.804 1.00 0.00 N ATOM 0 H ASN A 17 0.995 -15.398 -8.041 1.00 0.00 H new ATOM 0 HA ASN A 17 0.098 -17.658 -9.728 1.00 0.00 H new ATOM 0 HB2 ASN A 17 2.676 -16.963 -8.384 1.00 0.00 H new ATOM 0 HB3 ASN A 17 2.185 -18.640 -8.257 1.00 0.00 H new ATOM 0 HD21 ASN A 17 3.675 -17.144 -11.750 1.00 0.00 H new ATOM 0 HD22 ASN A 17 3.514 -16.182 -10.277 1.00 0.00 H new ATOM 239 N HIS A 18 -0.490 -17.101 -6.653 1.00 0.00 N ATOM 240 CA HIS A 18 -1.169 -17.591 -5.458 1.00 0.00 C ATOM 241 C HIS A 18 -2.473 -16.833 -5.220 1.00 0.00 C ATOM 242 O HIS A 18 -2.565 -16.006 -4.313 1.00 0.00 O ATOM 243 CB HIS A 18 -0.256 -17.461 -4.236 1.00 0.00 C ATOM 244 CG HIS A 18 0.988 -18.287 -4.325 1.00 0.00 C ATOM 245 ND1 HIS A 18 2.232 -17.726 -4.153 1.00 0.00 N ATOM 246 CD2 HIS A 18 1.123 -19.613 -4.564 1.00 0.00 C ATOM 247 CE1 HIS A 18 3.091 -18.725 -4.286 1.00 0.00 C ATOM 248 NE2 HIS A 18 2.465 -19.885 -4.537 1.00 0.00 N ATOM 0 H HIS A 18 -0.343 -16.092 -6.673 1.00 0.00 H new ATOM 0 HA HIS A 18 -1.407 -18.643 -5.613 1.00 0.00 H new ATOM 0 HB2 HIS A 18 0.021 -16.414 -4.110 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -0.812 -17.752 -3.345 1.00 0.00 H new ATOM 0 HD2 HIS A 18 0.326 -20.320 -4.742 1.00 0.00 H new ATOM 0 HE1 HIS A 18 4.163 -18.619 -4.203 1.00 0.00 H new ATOM 0 HE2 HIS A 18 2.904 -20.794 -4.680 1.00 0.00 H new ATOM 256 N PRO A 19 -3.507 -17.110 -6.035 1.00 0.00 N ATOM 257 CA PRO A 19 -4.811 -16.452 -5.909 1.00 0.00 C ATOM 258 C PRO A 19 -5.428 -16.656 -4.529 1.00 0.00 C ATOM 259 O PRO A 19 -5.747 -15.693 -3.831 1.00 0.00 O ATOM 260 CB PRO A 19 -5.669 -17.133 -6.981 1.00 0.00 C ATOM 261 CG PRO A 19 -4.693 -17.706 -7.948 1.00 0.00 C ATOM 262 CD PRO A 19 -3.486 -18.084 -7.141 1.00 0.00 C ATOM 0 HA PRO A 19 -4.732 -15.372 -6.034 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -6.298 -17.910 -6.548 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -6.334 -16.419 -7.467 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -5.111 -18.575 -8.456 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -4.435 -16.980 -8.719 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -3.549 -19.109 -6.777 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -2.570 -18.010 -7.727 1.00 0.00 H new ATOM 270 N ASP A 20 -5.594 -17.917 -4.143 1.00 0.00 N ATOM 271 CA ASP A 20 -6.173 -18.249 -2.846 1.00 0.00 C ATOM 272 C ASP A 20 -5.317 -17.697 -1.711 1.00 0.00 C ATOM 273 O ASP A 20 -5.839 -17.176 -0.724 1.00 0.00 O ATOM 274 CB ASP A 20 -6.317 -19.765 -2.702 1.00 0.00 C ATOM 275 CG ASP A 20 -7.254 -20.358 -3.735 1.00 0.00 C ATOM 276 OD1 ASP A 20 -6.843 -20.480 -4.908 1.00 0.00 O ATOM 277 OD2 ASP A 20 -8.399 -20.702 -3.371 1.00 0.00 O ATOM 0 H ASP A 20 -5.336 -18.725 -4.709 1.00 0.00 H new ATOM 0 HA ASP A 20 -7.160 -17.790 -2.788 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -5.336 -20.231 -2.796 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -6.687 -19.999 -1.704 1.00 0.00 H new ATOM 282 N ALA A 21 -4.001 -17.814 -1.857 1.00 0.00 N ATOM 283 CA ALA A 21 -3.074 -17.325 -0.844 1.00 0.00 C ATOM 284 C ALA A 21 -2.732 -15.857 -1.076 1.00 0.00 C ATOM 285 O ALA A 21 -1.651 -15.530 -1.565 1.00 0.00 O ATOM 286 CB ALA A 21 -1.810 -18.171 -0.834 1.00 0.00 C ATOM 0 H ALA A 21 -3.553 -18.243 -2.667 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.559 -17.407 0.129 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -1.126 -17.795 -0.073 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.067 -19.207 -0.611 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.329 -18.119 -1.811 1.00 0.00 H new ATOM 292 N ILE A 22 -3.662 -14.977 -0.721 1.00 0.00 N ATOM 293 CA ILE A 22 -3.463 -13.543 -0.890 1.00 0.00 C ATOM 294 C ILE A 22 -2.437 -13.012 0.107 1.00 0.00 C ATOM 295 O ILE A 22 -2.397 -13.445 1.260 1.00 0.00 O ATOM 296 CB ILE A 22 -4.786 -12.770 -0.709 1.00 0.00 C ATOM 297 CG1 ILE A 22 -5.890 -13.393 -1.565 1.00 0.00 C ATOM 298 CG2 ILE A 22 -4.600 -11.302 -1.064 1.00 0.00 C ATOM 299 CD1 ILE A 22 -7.218 -13.505 -0.849 1.00 0.00 C ATOM 0 H ILE A 22 -4.562 -15.232 -0.314 1.00 0.00 H new ATOM 0 HA ILE A 22 -3.095 -13.389 -1.904 1.00 0.00 H new ATOM 0 HB ILE A 22 -5.083 -12.835 0.338 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -6.022 -12.794 -2.466 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -5.574 -14.386 -1.885 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -5.544 -10.773 -0.930 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -3.843 -10.864 -0.414 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -4.280 -11.217 -2.102 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -7.954 -13.955 -1.515 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -7.102 -14.128 0.038 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -7.556 -12.512 -0.553 1.00 0.00 H new ATOM 311 N LEU A 23 -1.613 -12.065 -0.340 1.00 0.00 N ATOM 312 CA LEU A 23 -0.590 -11.469 0.518 1.00 0.00 C ATOM 313 C LEU A 23 -1.186 -11.063 1.865 1.00 0.00 C ATOM 314 O LEU A 23 -2.405 -11.073 2.043 1.00 0.00 O ATOM 315 CB LEU A 23 0.027 -10.249 -0.167 1.00 0.00 C ATOM 316 CG LEU A 23 1.171 -10.557 -1.135 1.00 0.00 C ATOM 317 CD1 LEU A 23 0.659 -11.331 -2.340 1.00 0.00 C ATOM 318 CD2 LEU A 23 1.854 -9.271 -1.578 1.00 0.00 C ATOM 0 H LEU A 23 -1.634 -11.694 -1.290 1.00 0.00 H new ATOM 0 HA LEU A 23 0.188 -12.213 0.692 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.757 -9.722 -0.711 1.00 0.00 H new ATOM 0 HB3 LEU A 23 0.395 -9.568 0.601 1.00 0.00 H new ATOM 0 HG LEU A 23 1.903 -11.176 -0.616 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.487 -11.540 -3.017 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.215 -12.270 -2.008 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.093 -10.738 -2.860 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.665 -9.508 -2.266 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.130 -8.628 -2.079 1.00 0.00 H new ATOM 0 HD23 LEU A 23 2.257 -8.754 -0.707 1.00 0.00 H new ATOM 330 N VAL A 24 -0.324 -10.709 2.813 1.00 0.00 N ATOM 331 CA VAL A 24 -0.775 -10.304 4.138 1.00 0.00 C ATOM 332 C VAL A 24 0.002 -9.093 4.640 1.00 0.00 C ATOM 333 O VAL A 24 1.101 -8.808 4.166 1.00 0.00 O ATOM 334 CB VAL A 24 -0.630 -11.450 5.157 1.00 0.00 C ATOM 335 CG1 VAL A 24 -1.360 -11.115 6.447 1.00 0.00 C ATOM 336 CG2 VAL A 24 -1.142 -12.757 4.571 1.00 0.00 C ATOM 0 H VAL A 24 0.688 -10.695 2.688 1.00 0.00 H new ATOM 0 HA VAL A 24 -1.829 -10.042 4.044 1.00 0.00 H new ATOM 0 HB VAL A 24 0.428 -11.572 5.387 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -1.246 -11.937 7.154 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -0.940 -10.206 6.877 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -2.419 -10.962 6.237 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -1.031 -13.554 5.306 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -2.194 -12.650 4.308 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -0.568 -13.005 3.678 1.00 0.00 H new ATOM 464 N ILE A 33 3.080 -9.427 2.356 1.00 0.00 N ATOM 465 CA ILE A 33 3.870 -10.648 2.243 1.00 0.00 C ATOM 466 C ILE A 33 2.986 -11.846 1.898 1.00 0.00 C ATOM 467 O ILE A 33 1.964 -12.077 2.543 1.00 0.00 O ATOM 468 CB ILE A 33 4.641 -10.930 3.554 1.00 0.00 C ATOM 469 CG1 ILE A 33 5.722 -11.996 3.333 1.00 0.00 C ATOM 470 CG2 ILE A 33 3.688 -11.348 4.666 1.00 0.00 C ATOM 471 CD1 ILE A 33 5.177 -13.382 3.060 1.00 0.00 C ATOM 0 HA ILE A 33 4.587 -10.499 1.436 1.00 0.00 H new ATOM 0 HB ILE A 33 5.133 -10.007 3.861 1.00 0.00 H new ATOM 0 HG12 ILE A 33 6.350 -11.693 2.495 1.00 0.00 H new ATOM 0 HG13 ILE A 33 6.363 -12.036 4.214 1.00 0.00 H new ATOM 0 HG21 ILE A 33 4.254 -11.541 5.577 1.00 0.00 H new ATOM 0 HG22 ILE A 33 2.969 -10.550 4.848 1.00 0.00 H new ATOM 0 HG23 ILE A 33 3.158 -12.253 4.370 1.00 0.00 H new ATOM 0 HD11 ILE A 33 6.005 -14.076 2.915 1.00 0.00 H new ATOM 0 HD12 ILE A 33 4.573 -13.709 3.907 1.00 0.00 H new ATOM 0 HD13 ILE A 33 4.560 -13.360 2.161 1.00 0.00 H new ATOM 483 N CYS A 34 3.383 -12.610 0.882 1.00 0.00 N ATOM 484 CA CYS A 34 2.618 -13.779 0.467 1.00 0.00 C ATOM 485 C CYS A 34 3.093 -15.025 1.215 1.00 0.00 C ATOM 486 O CYS A 34 4.260 -15.403 1.119 1.00 0.00 O ATOM 487 CB CYS A 34 2.755 -13.978 -1.041 1.00 0.00 C ATOM 488 SG CYS A 34 1.693 -15.264 -1.740 1.00 0.00 S ATOM 0 H CYS A 34 4.227 -12.440 0.334 1.00 0.00 H new ATOM 0 HA CYS A 34 1.568 -13.617 0.709 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.533 -13.034 -1.539 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.793 -14.222 -1.268 1.00 0.00 H new ATOM 0 HG CYS A 34 1.618 -15.111 -3.029 1.00 0.00 H new ATOM 493 N PRO A 35 2.200 -15.677 1.982 1.00 0.00 N ATOM 494 CA PRO A 35 2.548 -16.875 2.755 1.00 0.00 C ATOM 495 C PRO A 35 3.012 -18.039 1.882 1.00 0.00 C ATOM 496 O PRO A 35 3.570 -19.014 2.384 1.00 0.00 O ATOM 497 CB PRO A 35 1.245 -17.238 3.476 1.00 0.00 C ATOM 498 CG PRO A 35 0.170 -16.554 2.704 1.00 0.00 C ATOM 499 CD PRO A 35 0.789 -15.298 2.167 1.00 0.00 C ATOM 0 HA PRO A 35 3.385 -16.680 3.426 1.00 0.00 H new ATOM 0 HB2 PRO A 35 1.092 -18.317 3.494 1.00 0.00 H new ATOM 0 HB3 PRO A 35 1.261 -16.901 4.513 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -0.194 -17.187 1.895 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -0.685 -16.327 3.341 1.00 0.00 H new ATOM 0 HD2 PRO A 35 0.328 -14.990 1.229 1.00 0.00 H new ATOM 0 HD3 PRO A 35 0.682 -14.466 2.863 1.00 0.00 H new ATOM 507 N GLU A 36 2.779 -17.940 0.576 1.00 0.00 N ATOM 508 CA GLU A 36 3.177 -18.997 -0.346 1.00 0.00 C ATOM 509 C GLU A 36 4.574 -18.743 -0.913 1.00 0.00 C ATOM 510 O GLU A 36 5.554 -19.310 -0.433 1.00 0.00 O ATOM 511 CB GLU A 36 2.158 -19.127 -1.476 1.00 0.00 C ATOM 512 CG GLU A 36 0.796 -19.617 -1.013 1.00 0.00 C ATOM 513 CD GLU A 36 0.802 -21.087 -0.642 1.00 0.00 C ATOM 514 OE1 GLU A 36 1.248 -21.908 -1.472 1.00 0.00 O ATOM 515 OE2 GLU A 36 0.360 -21.419 0.478 1.00 0.00 O ATOM 0 H GLU A 36 2.319 -17.143 0.135 1.00 0.00 H new ATOM 0 HA GLU A 36 3.208 -19.934 0.210 1.00 0.00 H new ATOM 0 HB2 GLU A 36 2.041 -18.158 -1.961 1.00 0.00 H new ATOM 0 HB3 GLU A 36 2.546 -19.815 -2.227 1.00 0.00 H new ATOM 0 HG2 GLU A 36 0.476 -19.030 -0.152 1.00 0.00 H new ATOM 0 HG3 GLU A 36 0.065 -19.448 -1.804 1.00 0.00 H new ATOM 522 N CYS A 37 4.666 -17.893 -1.937 1.00 0.00 N ATOM 523 CA CYS A 37 5.957 -17.588 -2.547 1.00 0.00 C ATOM 524 C CYS A 37 6.860 -16.845 -1.571 1.00 0.00 C ATOM 525 O CYS A 37 8.085 -16.929 -1.659 1.00 0.00 O ATOM 526 CB CYS A 37 5.792 -16.754 -3.824 1.00 0.00 C ATOM 527 SG CYS A 37 4.814 -15.254 -3.625 1.00 0.00 S ATOM 0 H CYS A 37 3.871 -17.410 -2.356 1.00 0.00 H new ATOM 0 HA CYS A 37 6.419 -18.540 -2.809 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.781 -16.480 -4.193 1.00 0.00 H new ATOM 0 HB3 CYS A 37 5.327 -17.375 -4.589 1.00 0.00 H new ATOM 0 HG CYS A 37 3.723 -15.530 -2.974 1.00 0.00 H new ATOM 532 N GLY A 38 6.251 -16.111 -0.647 1.00 0.00 N ATOM 533 CA GLY A 38 7.024 -15.359 0.322 1.00 0.00 C ATOM 534 C GLY A 38 7.588 -14.086 -0.270 1.00 0.00 C ATOM 535 O GLY A 38 8.772 -13.790 -0.107 1.00 0.00 O ATOM 0 H GLY A 38 5.239 -16.024 -0.552 1.00 0.00 H new ATOM 0 HA2 GLY A 38 6.394 -15.113 1.177 1.00 0.00 H new ATOM 0 HA3 GLY A 38 7.840 -15.978 0.695 1.00 0.00 H new ATOM 539 N LEU A 39 6.740 -13.328 -0.958 1.00 0.00 N ATOM 540 CA LEU A 39 7.168 -12.079 -1.574 1.00 0.00 C ATOM 541 C LEU A 39 6.894 -10.905 -0.642 1.00 0.00 C ATOM 542 O LEU A 39 6.256 -11.069 0.396 1.00 0.00 O ATOM 543 CB LEU A 39 6.464 -11.875 -2.922 1.00 0.00 C ATOM 544 CG LEU A 39 5.070 -11.240 -2.850 1.00 0.00 C ATOM 545 CD1 LEU A 39 5.113 -9.798 -3.329 1.00 0.00 C ATOM 546 CD2 LEU A 39 4.072 -12.045 -3.670 1.00 0.00 C ATOM 0 H LEU A 39 5.756 -13.556 -1.102 1.00 0.00 H new ATOM 0 HA LEU A 39 8.242 -12.132 -1.754 1.00 0.00 H new ATOM 0 HB2 LEU A 39 7.097 -11.249 -3.552 1.00 0.00 H new ATOM 0 HB3 LEU A 39 6.378 -12.842 -3.417 1.00 0.00 H new ATOM 0 HG LEU A 39 4.745 -11.247 -1.810 1.00 0.00 H new ATOM 0 HD11 LEU A 39 4.114 -9.365 -3.270 1.00 0.00 H new ATOM 0 HD12 LEU A 39 5.794 -9.226 -2.699 1.00 0.00 H new ATOM 0 HD13 LEU A 39 5.461 -9.768 -4.361 1.00 0.00 H new ATOM 0 HD21 LEU A 39 3.089 -11.579 -3.606 1.00 0.00 H new ATOM 0 HD22 LEU A 39 4.394 -12.072 -4.711 1.00 0.00 H new ATOM 0 HD23 LEU A 39 4.017 -13.062 -3.281 1.00 0.00 H new ATOM 558 N VAL A 40 7.378 -9.728 -1.017 1.00 0.00 N ATOM 559 CA VAL A 40 7.182 -8.532 -0.207 1.00 0.00 C ATOM 560 C VAL A 40 6.979 -7.301 -1.082 1.00 0.00 C ATOM 561 O VAL A 40 7.909 -6.838 -1.743 1.00 0.00 O ATOM 562 CB VAL A 40 8.380 -8.290 0.729 1.00 0.00 C ATOM 563 CG1 VAL A 40 8.088 -7.144 1.687 1.00 0.00 C ATOM 564 CG2 VAL A 40 8.725 -9.558 1.494 1.00 0.00 C ATOM 0 H VAL A 40 7.908 -9.576 -1.875 1.00 0.00 H new ATOM 0 HA VAL A 40 6.287 -8.698 0.392 1.00 0.00 H new ATOM 0 HB VAL A 40 9.241 -8.014 0.121 1.00 0.00 H new ATOM 0 HG11 VAL A 40 8.946 -6.988 2.340 1.00 0.00 H new ATOM 0 HG12 VAL A 40 7.895 -6.234 1.118 1.00 0.00 H new ATOM 0 HG13 VAL A 40 7.213 -7.387 2.290 1.00 0.00 H new ATOM 0 HG21 VAL A 40 9.574 -9.367 2.150 1.00 0.00 H new ATOM 0 HG22 VAL A 40 7.867 -9.867 2.091 1.00 0.00 H new ATOM 0 HG23 VAL A 40 8.981 -10.349 0.790 1.00 0.00 H new