USER MOD reduce.3.24.130724 H: found=0, std=0, add=251, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 253 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 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 THR OG1 : rot 44:sc= 0.756 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : B 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 11 TYR OH : rot -4:sc= 0.389 USER MOD ----------------------------------------------------------------- ATOM 19 N ARG A 2 3.985 36.647 -16.766 1.00 0.00 N ATOM 20 CA ARG A 2 4.544 37.490 -15.683 1.00 0.00 C ATOM 21 C ARG A 2 5.221 38.723 -16.321 1.00 0.00 C ATOM 22 O ARG A 2 6.001 38.601 -17.270 1.00 0.00 O ATOM 23 CB ARG A 2 5.554 36.693 -14.823 1.00 0.00 C ATOM 24 CG ARG A 2 4.920 35.690 -13.834 1.00 0.00 C ATOM 25 CD ARG A 2 4.253 36.347 -12.613 1.00 0.00 C ATOM 26 NE ARG A 2 5.275 36.804 -11.645 1.00 0.00 N ATOM 27 CZ ARG A 2 5.033 37.685 -10.674 1.00 0.00 C ATOM 28 NH1 ARG A 2 3.894 38.336 -10.553 1.00 0.00 N ATOM 29 NH2 ARG A 2 5.978 37.920 -9.797 1.00 0.00 N ATOM 0 HA ARG A 2 3.740 37.812 -15.021 1.00 0.00 H new ATOM 0 HB2 ARG A 2 6.225 36.150 -15.488 1.00 0.00 H new ATOM 0 HB3 ARG A 2 6.165 37.398 -14.260 1.00 0.00 H new ATOM 0 HG2 ARG A 2 4.177 35.095 -14.364 1.00 0.00 H new ATOM 0 HG3 ARG A 2 5.691 35.002 -13.487 1.00 0.00 H new ATOM 0 HD2 ARG A 2 3.645 37.193 -12.935 1.00 0.00 H new ATOM 0 HD3 ARG A 2 3.581 35.636 -12.132 1.00 0.00 H new ATOM 0 HE ARG A 2 6.218 36.423 -11.725 1.00 0.00 H new ATOM 0 HH11 ARG A 2 3.142 38.177 -11.223 1.00 0.00 H new ATOM 0 HH12 ARG A 2 3.764 38.999 -9.789 1.00 0.00 H new ATOM 0 HH21 ARG A 2 6.872 37.434 -9.868 1.00 0.00 H new ATOM 0 HH22 ARG A 2 5.820 38.589 -9.044 1.00 0.00 H new ATOM 43 N ARG A 3 4.917 39.915 -15.801 1.00 0.00 N ATOM 44 CA ARG A 3 5.496 41.169 -16.330 1.00 0.00 C ATOM 45 C ARG A 3 5.785 42.148 -15.170 1.00 0.00 C ATOM 46 O ARG A 3 4.931 42.414 -14.321 1.00 0.00 O ATOM 47 CB ARG A 3 4.550 41.840 -17.352 1.00 0.00 C ATOM 48 CG ARG A 3 4.389 41.058 -18.672 1.00 0.00 C ATOM 49 CD ARG A 3 3.755 41.876 -19.808 1.00 0.00 C ATOM 50 NE ARG A 3 4.708 42.904 -20.279 1.00 0.00 N ATOM 51 CZ ARG A 3 4.494 43.669 -21.347 1.00 0.00 C ATOM 52 NH1 ARG A 3 3.436 43.551 -22.122 1.00 0.00 N ATOM 53 NH2 ARG A 3 5.379 44.588 -21.643 1.00 0.00 N ATOM 0 H ARG A 3 4.277 40.046 -15.018 1.00 0.00 H new ATOM 0 HA ARG A 3 6.426 40.919 -16.840 1.00 0.00 H new ATOM 0 HB2 ARG A 3 3.569 41.965 -16.894 1.00 0.00 H new ATOM 0 HB3 ARG A 3 4.926 42.838 -17.577 1.00 0.00 H new ATOM 0 HG2 ARG A 3 5.368 40.704 -18.995 1.00 0.00 H new ATOM 0 HG3 ARG A 3 3.776 40.176 -18.487 1.00 0.00 H new ATOM 0 HD2 ARG A 3 3.480 41.218 -20.632 1.00 0.00 H new ATOM 0 HD3 ARG A 3 2.838 42.350 -19.459 1.00 0.00 H new ATOM 0 HE ARG A 3 5.575 43.034 -19.758 1.00 0.00 H new ATOM 0 HH11 ARG A 3 2.729 42.845 -21.916 1.00 0.00 H new ATOM 0 HH12 ARG A 3 3.323 44.165 -22.928 1.00 0.00 H new ATOM 0 HH21 ARG A 3 6.208 44.704 -21.060 1.00 0.00 H new ATOM 0 HH22 ARG A 3 5.239 45.188 -22.456 1.00 0.00 H new ATOM 67 N LEU A 4 6.994 42.715 -15.155 1.00 0.00 N ATOM 68 CA LEU A 4 7.384 43.685 -14.105 1.00 0.00 C ATOM 69 C LEU A 4 6.817 45.104 -14.386 1.00 0.00 C ATOM 70 O LEU A 4 6.249 45.380 -15.447 1.00 0.00 O ATOM 71 CB LEU A 4 8.930 43.700 -14.006 1.00 0.00 C ATOM 72 CG LEU A 4 9.589 42.387 -13.530 1.00 0.00 C ATOM 73 CD1 LEU A 4 11.113 42.501 -13.651 1.00 0.00 C ATOM 74 CD2 LEU A 4 9.227 42.051 -12.077 1.00 0.00 C ATOM 0 H LEU A 4 7.720 42.528 -15.847 1.00 0.00 H new ATOM 0 HA LEU A 4 6.957 43.375 -13.151 1.00 0.00 H new ATOM 0 HB2 LEU A 4 9.335 43.952 -14.986 1.00 0.00 H new ATOM 0 HB3 LEU A 4 9.223 44.499 -13.325 1.00 0.00 H new ATOM 0 HG LEU A 4 9.213 41.586 -14.166 1.00 0.00 H new ATOM 0 HD11 LEU A 4 11.575 41.573 -13.314 1.00 0.00 H new ATOM 0 HD12 LEU A 4 11.383 42.684 -14.691 1.00 0.00 H new ATOM 0 HD13 LEU A 4 11.466 43.327 -13.034 1.00 0.00 H new ATOM 0 HD21 LEU A 4 9.713 41.120 -11.787 1.00 0.00 H new ATOM 0 HD22 LEU A 4 9.564 42.855 -11.423 1.00 0.00 H new ATOM 0 HD23 LEU A 4 8.146 41.939 -11.988 1.00 0.00 H new ATOM 86 N MET A 5 6.972 46.019 -13.421 1.00 0.00 N ATOM 87 CA MET A 5 6.470 47.404 -13.576 1.00 0.00 C ATOM 88 C MET A 5 7.362 48.211 -14.553 1.00 0.00 C ATOM 89 O MET A 5 8.460 48.656 -14.213 1.00 0.00 O ATOM 90 CB MET A 5 6.399 48.085 -12.193 1.00 0.00 C ATOM 91 CG MET A 5 5.332 47.488 -11.261 1.00 0.00 C ATOM 92 SD MET A 5 5.324 48.363 -9.683 1.00 0.00 S ATOM 93 CE MET A 5 6.682 47.530 -8.840 1.00 0.00 C ATOM 0 H MET A 5 7.435 45.835 -12.531 1.00 0.00 H new ATOM 0 HA MET A 5 5.468 47.373 -14.003 1.00 0.00 H new ATOM 0 HB2 MET A 5 7.373 48.009 -11.710 1.00 0.00 H new ATOM 0 HB3 MET A 5 6.194 49.147 -12.331 1.00 0.00 H new ATOM 0 HG2 MET A 5 4.350 47.558 -11.729 1.00 0.00 H new ATOM 0 HG3 MET A 5 5.533 46.429 -11.097 1.00 0.00 H new ATOM 0 HE1 MET A 5 6.809 47.956 -7.845 1.00 0.00 H new ATOM 0 HE2 MET A 5 6.459 46.467 -8.754 1.00 0.00 H new ATOM 0 HE3 MET A 5 7.601 47.663 -9.411 1.00 0.00 H new ATOM 103 N PHE A 6 6.865 48.389 -15.778 1.00 0.00 N ATOM 104 CA PHE A 6 7.604 49.112 -16.837 1.00 0.00 C ATOM 105 C PHE A 6 7.178 50.596 -16.947 1.00 0.00 C ATOM 106 O PHE A 6 5.990 50.929 -16.954 1.00 0.00 O ATOM 107 CB PHE A 6 7.457 48.351 -18.182 1.00 0.00 C ATOM 108 CG PHE A 6 6.035 47.987 -18.634 1.00 0.00 C ATOM 109 CD1 PHE A 6 5.241 48.909 -19.278 1.00 0.00 C ATOM 110 CD2 PHE A 6 5.538 46.727 -18.383 1.00 0.00 C ATOM 111 CE1 PHE A 6 3.962 48.579 -19.653 1.00 0.00 C ATOM 112 CE2 PHE A 6 4.257 46.400 -18.753 1.00 0.00 C ATOM 113 CZ PHE A 6 3.472 47.326 -19.391 1.00 0.00 C ATOM 0 H PHE A 6 5.951 48.044 -16.071 1.00 0.00 H new ATOM 0 HA PHE A 6 8.660 49.136 -16.567 1.00 0.00 H new ATOM 0 HB2 PHE A 6 7.915 48.957 -18.964 1.00 0.00 H new ATOM 0 HB3 PHE A 6 8.035 47.430 -18.113 1.00 0.00 H new ATOM 0 HD1 PHE A 6 5.626 49.896 -19.489 1.00 0.00 H new ATOM 0 HD2 PHE A 6 6.159 45.992 -17.892 1.00 0.00 H new ATOM 0 HE1 PHE A 6 3.342 49.307 -20.155 1.00 0.00 H new ATOM 0 HE2 PHE A 6 3.868 45.415 -18.542 1.00 0.00 H new ATOM 0 HZ PHE A 6 2.466 47.068 -19.687 1.00 0.00 H new ATOM 123 N SER A 7 8.165 51.492 -17.062 1.00 0.00 N ATOM 124 CA SER A 7 7.888 52.944 -17.189 1.00 0.00 C ATOM 125 C SER A 7 7.337 53.344 -18.580 1.00 0.00 C ATOM 126 O SER A 7 6.315 54.027 -18.666 1.00 0.00 O ATOM 127 CB SER A 7 9.164 53.738 -16.853 1.00 0.00 C ATOM 128 OG SER A 7 9.568 53.502 -15.507 1.00 0.00 O ATOM 0 H SER A 7 9.156 51.250 -17.071 1.00 0.00 H new ATOM 0 HA SER A 7 7.099 53.189 -16.478 1.00 0.00 H new ATOM 0 HB2 SER A 7 9.966 53.451 -17.534 1.00 0.00 H new ATOM 0 HB3 SER A 7 8.985 54.803 -17.002 1.00 0.00 H new ATOM 0 HG SER A 7 10.381 54.014 -15.315 1.00 0.00 H new ATOM 134 N TYR A 8 8.006 52.939 -19.669 1.00 0.00 N ATOM 135 CA TYR A 8 7.528 53.249 -21.034 1.00 0.00 C ATOM 136 C TYR A 8 6.422 52.237 -21.403 1.00 0.00 C ATOM 137 O TYR A 8 6.661 51.027 -21.436 1.00 0.00 O ATOM 138 CB TYR A 8 8.697 53.188 -22.040 1.00 0.00 C ATOM 139 CG TYR A 8 9.731 54.300 -21.858 1.00 0.00 C ATOM 140 CD1 TYR A 8 9.505 55.548 -22.395 1.00 0.00 C ATOM 141 CD2 TYR A 8 10.891 54.064 -21.155 1.00 0.00 C ATOM 142 CE1 TYR A 8 10.429 56.549 -22.225 1.00 0.00 C ATOM 143 CE2 TYR A 8 11.813 55.067 -20.986 1.00 0.00 C ATOM 144 CZ TYR A 8 11.581 56.309 -21.521 1.00 0.00 C ATOM 145 OH TYR A 8 12.498 57.312 -21.354 1.00 0.00 O ATOM 0 H TYR A 8 8.872 52.401 -19.638 1.00 0.00 H new ATOM 0 HA TYR A 8 7.121 54.260 -21.070 1.00 0.00 H new ATOM 0 HB2 TYR A 8 9.195 52.223 -21.945 1.00 0.00 H new ATOM 0 HB3 TYR A 8 8.296 53.241 -23.052 1.00 0.00 H new ATOM 0 HD1 TYR A 8 8.599 55.740 -22.951 1.00 0.00 H new ATOM 0 HD2 TYR A 8 11.076 53.086 -20.735 1.00 0.00 H new ATOM 0 HE1 TYR A 8 10.248 57.527 -22.646 1.00 0.00 H new ATOM 0 HE2 TYR A 8 12.721 54.878 -20.432 1.00 0.00 H new ATOM 0 HH TYR A 8 13.257 56.978 -20.831 1.00 0.00 H new ATOM 155 N ILE A 9 5.217 52.737 -21.692 1.00 0.00 N ATOM 156 CA ILE A 9 4.052 51.864 -21.986 1.00 0.00 C ATOM 157 C ILE A 9 4.204 50.982 -23.256 1.00 0.00 C ATOM 158 O ILE A 9 3.965 51.411 -24.385 1.00 0.00 O ATOM 159 CB ILE A 9 2.721 52.673 -21.984 1.00 0.00 C ATOM 160 CG1 ILE A 9 2.704 53.890 -22.942 1.00 0.00 C ATOM 161 CG2 ILE A 9 2.357 53.111 -20.551 1.00 0.00 C ATOM 162 CD1 ILE A 9 1.293 54.412 -23.243 1.00 0.00 C ATOM 0 H ILE A 9 5.012 53.735 -21.731 1.00 0.00 H new ATOM 0 HA ILE A 9 4.015 51.148 -21.165 1.00 0.00 H new ATOM 0 HB ILE A 9 1.965 51.988 -22.369 1.00 0.00 H new ATOM 0 HG12 ILE A 9 3.295 54.695 -22.505 1.00 0.00 H new ATOM 0 HG13 ILE A 9 3.187 53.612 -23.879 1.00 0.00 H new ATOM 0 HG21 ILE A 9 1.424 53.675 -20.569 1.00 0.00 H new ATOM 0 HG22 ILE A 9 2.236 52.230 -19.921 1.00 0.00 H new ATOM 0 HG23 ILE A 9 3.153 53.738 -20.149 1.00 0.00 H new ATOM 0 HD11 ILE A 9 1.357 55.264 -23.920 1.00 0.00 H new ATOM 0 HD12 ILE A 9 0.704 53.622 -23.709 1.00 0.00 H new ATOM 0 HD13 ILE A 9 0.814 54.721 -22.314 1.00 0.00 H new ATOM 174 N SER A 10 4.617 49.728 -23.045 1.00 0.00 N ATOM 175 CA SER A 10 4.779 48.754 -24.147 1.00 0.00 C ATOM 176 C SER A 10 3.957 47.482 -23.834 1.00 0.00 C ATOM 177 O SER A 10 4.503 46.418 -23.528 1.00 0.00 O ATOM 178 CB SER A 10 6.281 48.469 -24.329 1.00 0.00 C ATOM 179 OG SER A 10 6.977 49.663 -24.674 1.00 0.00 O ATOM 0 H SER A 10 4.847 49.357 -22.123 1.00 0.00 H new ATOM 0 HA SER A 10 4.399 49.151 -25.088 1.00 0.00 H new ATOM 0 HB2 SER A 10 6.693 48.054 -23.409 1.00 0.00 H new ATOM 0 HB3 SER A 10 6.423 47.720 -25.108 1.00 0.00 H new ATOM 0 HG SER A 10 7.931 49.466 -24.784 1.00 0.00 H new ATOM 185 N ASP A 11 2.627 47.592 -23.909 1.00 0.00 N ATOM 186 CA ASP A 11 1.732 46.453 -23.615 1.00 0.00 C ATOM 187 C ASP A 11 1.480 45.566 -24.865 1.00 0.00 C ATOM 188 O ASP A 11 1.515 46.024 -26.010 1.00 0.00 O ATOM 189 CB ASP A 11 0.465 46.988 -22.919 1.00 0.00 C ATOM 190 CG ASP A 11 -0.445 47.854 -23.783 1.00 0.00 C ATOM 191 OD1 ASP A 11 -0.156 49.057 -23.953 1.00 0.00 O ATOM 192 OD2 ASP A 11 -1.462 47.330 -24.283 1.00 0.00 O ATOM 0 H ASP A 11 2.142 48.451 -24.169 1.00 0.00 H new ATOM 0 HA ASP A 11 2.210 45.764 -22.919 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -0.112 46.139 -22.552 1.00 0.00 H new ATOM 0 HB3 ASP A 11 0.768 47.568 -22.047 1.00 0.00 H new ATOM 197 N GLU A 12 1.223 44.274 -24.640 1.00 0.00 N ATOM 198 CA GLU A 12 1.029 43.304 -25.746 1.00 0.00 C ATOM 199 C GLU A 12 -0.420 43.220 -26.298 1.00 0.00 C ATOM 200 O GLU A 12 -1.060 42.165 -26.290 1.00 0.00 O ATOM 201 CB GLU A 12 1.621 41.942 -25.289 1.00 0.00 C ATOM 202 CG GLU A 12 0.837 41.096 -24.253 1.00 0.00 C ATOM 203 CD GLU A 12 0.462 41.815 -22.968 1.00 0.00 C ATOM 204 OE1 GLU A 12 1.301 41.875 -22.042 1.00 0.00 O ATOM 205 OE2 GLU A 12 -0.666 42.351 -22.893 1.00 0.00 O ATOM 0 H GLU A 12 1.143 43.867 -23.708 1.00 0.00 H new ATOM 0 HA GLU A 12 1.570 43.659 -26.623 1.00 0.00 H new ATOM 0 HB2 GLU A 12 1.761 41.328 -26.179 1.00 0.00 H new ATOM 0 HB3 GLU A 12 2.611 42.135 -24.876 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -0.076 40.732 -24.724 1.00 0.00 H new ATOM 0 HG3 GLU A 12 1.435 40.221 -23.998 1.00 0.00 H new ATOM 212 N GLN A 13 -0.940 44.323 -26.851 1.00 0.00 N ATOM 213 CA GLN A 13 -2.314 44.318 -27.408 1.00 0.00 C ATOM 214 C GLN A 13 -2.351 43.893 -28.901 1.00 0.00 C ATOM 215 O GLN A 13 -2.821 44.625 -29.776 1.00 0.00 O ATOM 216 CB GLN A 13 -2.951 45.691 -27.105 1.00 0.00 C ATOM 217 CG GLN A 13 -4.478 45.720 -27.320 1.00 0.00 C ATOM 218 CD GLN A 13 -5.143 46.959 -26.725 1.00 0.00 C ATOM 219 OE1 GLN A 13 -5.669 46.937 -25.615 1.00 0.00 O ATOM 220 NE2 GLN A 13 -5.144 48.061 -27.446 1.00 0.00 N ATOM 0 H GLN A 13 -0.450 45.214 -26.928 1.00 0.00 H new ATOM 0 HA GLN A 13 -2.921 43.552 -26.926 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -2.732 45.965 -26.073 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -2.488 46.446 -27.740 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -4.689 45.679 -28.389 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -4.919 44.829 -26.874 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -4.704 48.069 -28.366 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -5.584 48.907 -27.084 1.00 0.00 H new ATOM 229 N TRP A 14 -1.847 42.687 -29.186 1.00 0.00 N ATOM 230 CA TRP A 14 -1.839 42.145 -30.559 1.00 0.00 C ATOM 231 C TRP A 14 -1.934 40.606 -30.483 1.00 0.00 C ATOM 232 O TRP A 14 -0.923 39.921 -30.313 1.00 0.00 O ATOM 233 CB TRP A 14 -0.569 42.624 -31.296 1.00 0.00 C ATOM 234 CG TRP A 14 -0.635 42.375 -32.800 1.00 0.00 C ATOM 235 CD1 TRP A 14 -1.298 43.192 -33.733 1.00 0.00 C ATOM 236 CD2 TRP A 14 -0.127 41.315 -33.527 1.00 0.00 C ATOM 237 NE1 TRP A 14 -1.216 42.657 -35.030 1.00 0.00 N ATOM 238 CE2 TRP A 14 -0.485 41.492 -34.862 1.00 0.00 C ATOM 239 CE3 TRP A 14 0.602 40.205 -33.128 1.00 0.00 C ATOM 240 CZ2 TRP A 14 -0.120 40.556 -35.814 1.00 0.00 C ATOM 241 CZ3 TRP A 14 0.959 39.282 -34.085 1.00 0.00 C ATOM 242 CH2 TRP A 14 0.603 39.454 -35.410 1.00 0.00 C ATOM 0 H TRP A 14 -1.439 42.065 -28.489 1.00 0.00 H new ATOM 0 HA TRP A 14 -2.695 42.507 -31.128 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -0.427 43.689 -31.114 1.00 0.00 H new ATOM 0 HB3 TRP A 14 0.301 42.112 -30.884 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -1.805 44.113 -33.485 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -1.604 43.037 -35.893 1.00 0.00 H new ATOM 0 HE3 TRP A 14 0.882 40.068 -32.094 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -0.395 40.686 -36.850 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 1.526 38.410 -33.796 1.00 0.00 H new ATOM 0 HH2 TRP A 14 0.896 38.714 -36.140 1.00 0.00 H new ATOM 253 N THR A 15 -3.144 40.054 -30.601 1.00 0.00 N ATOM 254 CA THR A 15 -3.321 38.584 -30.543 1.00 0.00 C ATOM 255 C THR A 15 -4.497 38.164 -31.459 1.00 0.00 C ATOM 256 O THR A 15 -5.643 38.448 -31.097 1.00 0.00 O ATOM 257 CB THR A 15 -3.592 38.056 -29.109 1.00 0.00 C ATOM 258 OG1 THR A 15 -4.729 38.700 -28.543 1.00 0.00 O ATOM 259 CG2 THR A 15 -2.407 38.211 -28.152 1.00 0.00 C ATOM 0 H THR A 15 -4.006 40.582 -30.735 1.00 0.00 H new ATOM 0 HA THR A 15 -2.382 38.145 -30.881 1.00 0.00 H new ATOM 0 HB THR A 15 -3.772 36.987 -29.227 1.00 0.00 H new ATOM 0 HG1 THR A 15 -5.448 38.739 -29.208 1.00 0.00 H new ATOM 0 HG21 THR A 15 -2.677 37.819 -27.172 1.00 0.00 H new ATOM 0 HG22 THR A 15 -1.551 37.659 -28.540 1.00 0.00 H new ATOM 0 HG23 THR A 15 -2.148 39.266 -28.062 1.00 0.00 H new ATOM 267 N PRO A 16 -4.292 37.478 -32.610 1.00 0.00 N ATOM 268 CA PRO A 16 -5.408 37.014 -33.471 1.00 0.00 C ATOM 269 C PRO A 16 -6.493 36.183 -32.737 1.00 0.00 C ATOM 270 O PRO A 16 -7.687 36.443 -32.894 1.00 0.00 O ATOM 271 CB PRO A 16 -4.668 36.242 -34.574 1.00 0.00 C ATOM 272 CG PRO A 16 -3.294 36.910 -34.653 1.00 0.00 C ATOM 273 CD PRO A 16 -2.963 37.271 -33.205 1.00 0.00 C ATOM 0 HA PRO A 16 -6.014 37.837 -33.851 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -4.581 35.184 -34.328 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -5.196 36.306 -35.526 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -2.548 36.236 -35.075 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -3.319 37.796 -35.288 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -2.415 36.473 -32.704 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -2.347 38.168 -33.142 1.00 0.00 H new ATOM 281 N PHE A 17 -6.076 35.196 -31.933 1.00 0.00 N ATOM 282 CA PHE A 17 -7.017 34.421 -31.101 1.00 0.00 C ATOM 283 C PHE A 17 -7.062 35.139 -29.730 1.00 0.00 C ATOM 284 O PHE A 17 -6.060 35.201 -29.012 1.00 0.00 O ATOM 285 CB PHE A 17 -6.525 32.962 -31.005 1.00 0.00 C ATOM 286 CG PHE A 17 -7.524 32.033 -30.315 1.00 0.00 C ATOM 287 CD1 PHE A 17 -7.482 31.857 -28.950 1.00 0.00 C ATOM 288 CD2 PHE A 17 -8.478 31.370 -31.055 1.00 0.00 C ATOM 289 CE1 PHE A 17 -8.389 31.032 -28.331 1.00 0.00 C ATOM 290 CE2 PHE A 17 -9.381 30.542 -30.435 1.00 0.00 C ATOM 291 CZ PHE A 17 -9.337 30.374 -29.074 1.00 0.00 C ATOM 0 H PHE A 17 -5.100 34.914 -31.838 1.00 0.00 H new ATOM 0 HA PHE A 17 -8.023 34.374 -31.518 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -6.323 32.587 -32.008 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -5.581 32.939 -30.460 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -6.733 32.369 -28.364 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -8.516 31.502 -32.126 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -8.356 30.901 -27.259 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -10.126 30.023 -31.019 1.00 0.00 H new ATOM 0 HZ PHE A 17 -10.049 29.724 -28.587 1.00 0.00 H new ATOM 301 N LEU A 18 -8.224 35.687 -29.369 1.00 0.00 N ATOM 302 CA LEU A 18 -8.356 36.445 -28.106 1.00 0.00 C ATOM 303 C LEU A 18 -8.298 35.550 -26.843 1.00 0.00 C ATOM 304 O LEU A 18 -8.830 34.439 -26.792 1.00 0.00 O ATOM 305 CB LEU A 18 -9.670 37.264 -28.122 1.00 0.00 C ATOM 306 CG LEU A 18 -9.613 38.610 -28.880 1.00 0.00 C ATOM 307 CD1 LEU A 18 -9.460 38.450 -30.399 1.00 0.00 C ATOM 308 CD2 LEU A 18 -10.890 39.411 -28.595 1.00 0.00 C ATOM 0 H LEU A 18 -9.081 35.626 -29.919 1.00 0.00 H new ATOM 0 HA LEU A 18 -7.497 37.113 -28.048 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -10.453 36.650 -28.567 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -9.966 37.461 -27.092 1.00 0.00 H new ATOM 0 HG LEU A 18 -8.727 39.132 -28.519 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -9.427 39.434 -30.867 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -8.537 37.913 -30.617 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -10.308 37.889 -30.793 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -10.851 40.360 -29.129 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -11.758 38.843 -28.929 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -10.970 39.600 -27.524 1.00 0.00 H new ATOM 320 N TYR A 19 -7.641 36.081 -25.810 1.00 0.00 N ATOM 321 CA TYR A 19 -7.524 35.393 -24.508 1.00 0.00 C ATOM 322 C TYR A 19 -8.728 35.856 -23.655 1.00 0.00 C ATOM 323 O TYR A 19 -8.658 36.868 -22.954 1.00 0.00 O ATOM 324 CB TYR A 19 -6.141 35.801 -23.952 1.00 0.00 C ATOM 325 CG TYR A 19 -5.782 35.262 -22.568 1.00 0.00 C ATOM 326 CD1 TYR A 19 -5.253 34.001 -22.421 1.00 0.00 C ATOM 327 CD2 TYR A 19 -5.899 36.081 -21.469 1.00 0.00 C ATOM 328 CE1 TYR A 19 -4.842 33.565 -21.183 1.00 0.00 C ATOM 329 CE2 TYR A 19 -5.482 35.648 -20.236 1.00 0.00 C ATOM 330 CZ TYR A 19 -4.957 34.389 -20.091 1.00 0.00 C ATOM 331 OH TYR A 19 -4.564 33.942 -18.855 1.00 0.00 O ATOM 0 H TYR A 19 -7.178 36.989 -25.843 1.00 0.00 H new ATOM 0 HA TYR A 19 -7.563 34.304 -24.540 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -5.378 35.470 -24.657 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -6.093 36.889 -23.918 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -5.160 33.352 -23.279 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -6.321 37.069 -21.577 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -4.429 32.574 -21.070 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -5.567 36.299 -19.378 1.00 0.00 H new ATOM 0 HH TYR A 19 -4.710 34.647 -18.190 1.00 0.00 H new ATOM 341 N ASP A 20 -9.839 35.111 -23.723 1.00 0.00 N ATOM 342 CA ASP A 20 -11.079 35.512 -23.021 1.00 0.00 C ATOM 343 C ASP A 20 -11.094 35.189 -21.504 1.00 0.00 C ATOM 344 O ASP A 20 -11.806 34.304 -21.024 1.00 0.00 O ATOM 345 CB ASP A 20 -12.266 34.906 -23.801 1.00 0.00 C ATOM 346 CG ASP A 20 -13.568 35.661 -23.564 1.00 0.00 C ATOM 347 OD1 ASP A 20 -13.809 36.665 -24.268 1.00 0.00 O ATOM 348 OD2 ASP A 20 -14.351 35.279 -22.670 1.00 0.00 O ATOM 0 H ASP A 20 -9.912 34.239 -24.247 1.00 0.00 H new ATOM 0 HA ASP A 20 -11.153 36.599 -23.019 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -12.036 34.910 -24.867 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -12.395 33.864 -23.507 1.00 0.00 H new ATOM 353 N PHE A 21 -10.285 35.934 -20.750 1.00 0.00 N ATOM 354 CA PHE A 21 -10.213 35.790 -19.281 1.00 0.00 C ATOM 355 C PHE A 21 -10.574 37.156 -18.660 1.00 0.00 C ATOM 356 O PHE A 21 -10.072 38.202 -19.083 1.00 0.00 O ATOM 357 CB PHE A 21 -8.800 35.341 -18.853 1.00 0.00 C ATOM 358 CG PHE A 21 -8.527 33.845 -19.039 1.00 0.00 C ATOM 359 CD1 PHE A 21 -8.301 33.316 -20.290 1.00 0.00 C ATOM 360 CD2 PHE A 21 -8.475 33.020 -17.938 1.00 0.00 C ATOM 361 CE1 PHE A 21 -8.033 31.978 -20.439 1.00 0.00 C ATOM 362 CE2 PHE A 21 -8.205 31.682 -18.087 1.00 0.00 C ATOM 363 CZ PHE A 21 -7.983 31.162 -19.338 1.00 0.00 C ATOM 0 H PHE A 21 -9.664 36.650 -21.128 1.00 0.00 H new ATOM 0 HA PHE A 21 -10.911 35.028 -18.935 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -8.064 35.906 -19.425 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -8.653 35.597 -17.804 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -8.335 33.957 -21.158 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -8.647 33.427 -16.953 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -7.862 31.568 -21.423 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -8.167 31.039 -17.220 1.00 0.00 H new ATOM 0 HZ PHE A 21 -7.769 30.110 -19.455 1.00 0.00 H new ATOM 518 N LYS B 6 -14.361 44.259 -24.238 1.00 0.00 N ATOM 519 CA LYS B 6 -13.225 45.127 -24.629 1.00 0.00 C ATOM 520 C LYS B 6 -12.084 44.235 -25.214 1.00 0.00 C ATOM 521 O LYS B 6 -12.238 43.011 -25.253 1.00 0.00 O ATOM 522 CB LYS B 6 -12.808 45.905 -23.353 1.00 0.00 C ATOM 523 CG LYS B 6 -13.734 47.096 -23.033 1.00 0.00 C ATOM 524 CD LYS B 6 -13.405 47.732 -21.673 1.00 0.00 C ATOM 525 CE LYS B 6 -14.235 48.998 -21.414 1.00 0.00 C ATOM 526 NZ LYS B 6 -14.031 49.450 -20.021 1.00 0.00 N1+ ATOM 0 HA LYS B 6 -13.480 45.845 -25.409 1.00 0.00 H new ATOM 0 HB2 LYS B 6 -12.802 45.221 -22.505 1.00 0.00 H new ATOM 0 HB3 LYS B 6 -11.788 46.270 -23.476 1.00 0.00 H new ATOM 0 HG2 LYS B 6 -13.641 47.848 -23.817 1.00 0.00 H new ATOM 0 HG3 LYS B 6 -14.771 46.760 -23.035 1.00 0.00 H new ATOM 0 HD2 LYS B 6 -13.591 47.008 -20.880 1.00 0.00 H new ATOM 0 HD3 LYS B 6 -12.344 47.980 -21.636 1.00 0.00 H new ATOM 0 HE2 LYS B 6 -13.942 49.785 -22.109 1.00 0.00 H new ATOM 0 HE3 LYS B 6 -15.291 48.795 -21.590 1.00 0.00 H new ATOM 0 HZ1 LYS B 6 -14.594 50.307 -19.848 1.00 0.00 H new ATOM 0 HZ2 LYS B 6 -14.331 48.701 -19.365 1.00 0.00 H new ATOM 0 HZ3 LYS B 6 -13.024 49.661 -19.868 1.00 0.00 H new ATOM 540 N PRO B 7 -10.921 44.756 -25.674 1.00 0.00 N ATOM 541 CA PRO B 7 -9.831 43.900 -26.200 1.00 0.00 C ATOM 542 C PRO B 7 -9.247 42.922 -25.146 1.00 0.00 C ATOM 543 O PRO B 7 -8.438 43.296 -24.293 1.00 0.00 O ATOM 544 CB PRO B 7 -8.813 44.937 -26.701 1.00 0.00 C ATOM 545 CG PRO B 7 -9.652 46.170 -27.037 1.00 0.00 C ATOM 546 CD PRO B 7 -10.730 46.188 -25.954 1.00 0.00 C ATOM 0 HA PRO B 7 -10.165 43.215 -26.980 1.00 0.00 H new ATOM 0 HB2 PRO B 7 -8.067 45.161 -25.938 1.00 0.00 H new ATOM 0 HB3 PRO B 7 -8.275 44.573 -27.576 1.00 0.00 H new ATOM 0 HG2 PRO B 7 -9.051 47.079 -27.018 1.00 0.00 H new ATOM 0 HG3 PRO B 7 -10.088 46.097 -28.033 1.00 0.00 H new ATOM 0 HD2 PRO B 7 -10.407 46.735 -25.069 1.00 0.00 H new ATOM 0 HD3 PRO B 7 -11.649 46.660 -26.303 1.00 0.00 H new ATOM 554 N ARG B 8 -9.671 41.656 -25.215 1.00 0.00 N ATOM 555 CA ARG B 8 -9.234 40.632 -24.241 1.00 0.00 C ATOM 556 C ARG B 8 -7.917 39.969 -24.713 1.00 0.00 C ATOM 557 O ARG B 8 -7.889 39.092 -25.579 1.00 0.00 O ATOM 558 CB ARG B 8 -10.390 39.632 -24.012 1.00 0.00 C ATOM 559 CG ARG B 8 -11.581 40.247 -23.244 1.00 0.00 C ATOM 560 CD ARG B 8 -12.793 39.310 -23.178 1.00 0.00 C ATOM 561 NE ARG B 8 -13.931 40.001 -22.533 1.00 0.00 N ATOM 562 CZ ARG B 8 -15.176 39.524 -22.542 1.00 0.00 C ATOM 563 NH1 ARG B 8 -15.500 38.355 -23.056 1.00 0.00 N ATOM 564 NH2 ARG B 8 -16.129 40.254 -22.019 1.00 0.00 N ATOM 0 H ARG B 8 -10.313 41.310 -25.928 1.00 0.00 H new ATOM 0 HA ARG B 8 -9.006 41.085 -23.276 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -10.739 39.263 -24.976 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -10.014 38.772 -23.458 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -11.265 40.496 -22.231 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -11.875 41.180 -23.725 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -13.072 38.991 -24.182 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -12.538 38.411 -22.618 1.00 0.00 H new ATOM 0 HE ARG B 8 -13.754 40.886 -22.058 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -14.781 37.765 -23.475 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -16.470 38.040 -23.035 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -15.911 41.166 -21.617 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -17.090 39.911 -22.014 1.00 0.00 H new ATOM 578 N ARG B 9 -6.819 40.435 -24.116 1.00 0.00 N ATOM 579 CA ARG B 9 -5.450 39.969 -24.442 1.00 0.00 C ATOM 580 C ARG B 9 -4.724 39.415 -23.178 1.00 0.00 C ATOM 581 O ARG B 9 -5.161 39.686 -22.054 1.00 0.00 O ATOM 582 CB ARG B 9 -4.695 41.123 -25.154 1.00 0.00 C ATOM 583 CG ARG B 9 -4.821 42.548 -24.578 1.00 0.00 C ATOM 584 CD ARG B 9 -4.238 42.739 -23.172 1.00 0.00 C ATOM 585 NE ARG B 9 -4.322 44.176 -22.838 1.00 0.00 N ATOM 586 CZ ARG B 9 -3.366 45.048 -23.154 1.00 0.00 C ATOM 587 NH1 ARG B 9 -2.150 44.693 -23.513 1.00 0.00 N ATOM 588 NH2 ARG B 9 -3.644 46.326 -23.124 1.00 0.00 N ATOM 0 H ARG B 9 -6.843 41.149 -23.388 1.00 0.00 H new ATOM 0 HA ARG B 9 -5.484 39.124 -25.130 1.00 0.00 H new ATOM 0 HB2 ARG B 9 -3.636 40.865 -25.173 1.00 0.00 H new ATOM 0 HB3 ARG B 9 -5.034 41.152 -26.189 1.00 0.00 H new ATOM 0 HG2 ARG B 9 -4.325 43.242 -25.257 1.00 0.00 H new ATOM 0 HG3 ARG B 9 -5.876 42.822 -24.557 1.00 0.00 H new ATOM 0 HD2 ARG B 9 -4.792 42.145 -22.445 1.00 0.00 H new ATOM 0 HD3 ARG B 9 -3.203 42.399 -23.139 1.00 0.00 H new ATOM 0 HE ARG B 9 -5.148 44.515 -22.344 1.00 0.00 H new ATOM 0 HH11 ARG B 9 -1.900 43.705 -23.560 1.00 0.00 H new ATOM 0 HH12 ARG B 9 -1.458 45.406 -23.744 1.00 0.00 H new ATOM 0 HH21 ARG B 9 -4.579 46.639 -22.862 1.00 0.00 H new ATOM 0 HH22 ARG B 9 -2.926 47.010 -23.363 1.00 0.00 H new ATOM 602 N PRO B 10 -3.609 38.656 -23.284 1.00 0.00 N ATOM 603 CA PRO B 10 -2.951 38.065 -22.099 1.00 0.00 C ATOM 604 C PRO B 10 -1.985 39.003 -21.333 1.00 0.00 C ATOM 605 O PRO B 10 -0.760 38.878 -21.417 1.00 0.00 O ATOM 606 CB PRO B 10 -2.259 36.846 -22.730 1.00 0.00 C ATOM 607 CG PRO B 10 -1.891 37.296 -24.143 1.00 0.00 C ATOM 608 CD PRO B 10 -3.050 38.198 -24.566 1.00 0.00 C ATOM 0 HA PRO B 10 -3.652 37.828 -21.299 1.00 0.00 H new ATOM 0 HB2 PRO B 10 -1.374 36.556 -22.164 1.00 0.00 H new ATOM 0 HB3 PRO B 10 -2.922 35.981 -22.750 1.00 0.00 H new ATOM 0 HG2 PRO B 10 -0.943 37.834 -24.155 1.00 0.00 H new ATOM 0 HG3 PRO B 10 -1.783 36.445 -24.816 1.00 0.00 H new ATOM 0 HD2 PRO B 10 -2.707 39.033 -25.177 1.00 0.00 H new ATOM 0 HD3 PRO B 10 -3.788 37.654 -25.155 1.00 0.00 H new ATOM 616 N TYR B 11 -2.554 39.911 -20.536 1.00 0.00 N ATOM 617 CA TYR B 11 -1.746 40.828 -19.704 1.00 0.00 C ATOM 618 C TYR B 11 -1.796 40.320 -18.243 1.00 0.00 C ATOM 619 O TYR B 11 -2.790 40.516 -17.540 1.00 0.00 O ATOM 620 CB TYR B 11 -2.290 42.266 -19.853 1.00 0.00 C ATOM 621 CG TYR B 11 -1.409 43.318 -19.176 1.00 0.00 C ATOM 622 CD1 TYR B 11 -0.342 43.859 -19.854 1.00 0.00 C ATOM 623 CD2 TYR B 11 -1.660 43.715 -17.881 1.00 0.00 C ATOM 624 CE1 TYR B 11 0.475 44.774 -19.243 1.00 0.00 C ATOM 625 CE2 TYR B 11 -0.843 44.635 -17.271 1.00 0.00 C ATOM 626 CZ TYR B 11 0.224 45.164 -17.953 1.00 0.00 C ATOM 627 OH TYR B 11 1.040 46.084 -17.351 1.00 0.00 O ATOM 0 H TYR B 11 -3.562 40.036 -20.444 1.00 0.00 H new ATOM 0 HA TYR B 11 -0.704 40.848 -20.023 1.00 0.00 H new ATOM 0 HB2 TYR B 11 -2.381 42.505 -20.913 1.00 0.00 H new ATOM 0 HB3 TYR B 11 -3.293 42.314 -19.428 1.00 0.00 H new ATOM 0 HD1 TYR B 11 -0.147 43.561 -20.874 1.00 0.00 H new ATOM 0 HD2 TYR B 11 -2.501 43.302 -17.344 1.00 0.00 H new ATOM 0 HE1 TYR B 11 1.317 45.188 -19.778 1.00 0.00 H new ATOM 0 HE2 TYR B 11 -1.040 44.942 -16.255 1.00 0.00 H new ATOM 0 HH TYR B 11 1.778 46.312 -17.955 1.00 0.00 H new ATOM 637 N ILE B 12 -0.725 39.657 -17.797 1.00 0.00 N ATOM 638 CA ILE B 12 -0.658 39.126 -16.413 1.00 0.00 C ATOM 639 C ILE B 12 0.664 39.635 -15.790 1.00 0.00 C ATOM 640 O ILE B 12 1.747 39.406 -16.337 1.00 0.00 O ATOM 641 CB ILE B 12 -0.764 37.571 -16.360 1.00 0.00 C ATOM 642 CG1 ILE B 12 -2.027 36.990 -17.043 1.00 0.00 C ATOM 643 CG2 ILE B 12 -0.747 37.070 -14.902 1.00 0.00 C ATOM 644 CD1 ILE B 12 -1.819 36.594 -18.509 1.00 0.00 C ATOM 0 H ILE B 12 0.105 39.471 -18.360 1.00 0.00 H new ATOM 0 HA ILE B 12 -1.513 39.484 -15.840 1.00 0.00 H new ATOM 0 HB ILE B 12 0.106 37.220 -16.916 1.00 0.00 H new ATOM 0 HG12 ILE B 12 -2.359 36.114 -16.485 1.00 0.00 H new ATOM 0 HG13 ILE B 12 -2.829 37.726 -16.987 1.00 0.00 H new ATOM 0 HG21 ILE B 12 -0.822 35.983 -14.890 1.00 0.00 H new ATOM 0 HG22 ILE B 12 0.184 37.375 -14.423 1.00 0.00 H new ATOM 0 HG23 ILE B 12 -1.591 37.498 -14.360 1.00 0.00 H new ATOM 0 HD11 ILE B 12 -2.750 36.196 -18.914 1.00 0.00 H new ATOM 0 HD12 ILE B 12 -1.518 37.470 -19.083 1.00 0.00 H new ATOM 0 HD13 ILE B 12 -1.041 35.833 -18.574 1.00 0.00 H new ATOM 656 N LEU B 13 0.569 40.309 -14.639 1.00 0.00 N ATOM 657 CA LEU B 13 1.767 40.834 -13.946 1.00 0.00 C ATOM 658 C LEU B 13 2.496 39.734 -13.149 1.00 0.00 C ATOM 659 O LEU B 13 3.732 39.616 -13.302 1.00 0.00 O ATOM 660 CB LEU B 13 1.388 42.005 -13.014 1.00 0.00 C ATOM 661 CG LEU B 13 0.873 43.284 -13.710 1.00 0.00 C ATOM 662 CD1 LEU B 13 0.417 44.297 -12.653 1.00 0.00 C ATOM 663 CD2 LEU B 13 1.950 43.936 -14.589 1.00 0.00 C ATOM 664 OXT LEU B 13 1.863 38.986 -12.366 1.00 0.00 O ATOM 0 H LEU B 13 -0.313 40.506 -14.165 1.00 0.00 H new ATOM 0 HA LEU B 13 2.451 41.198 -14.713 1.00 0.00 H new ATOM 0 HB2 LEU B 13 0.621 41.658 -12.321 1.00 0.00 H new ATOM 0 HB3 LEU B 13 2.262 42.266 -12.418 1.00 0.00 H new ATOM 0 HG LEU B 13 0.040 42.994 -14.351 1.00 0.00 H new ATOM 0 HD11 LEU B 13 0.054 45.199 -13.146 1.00 0.00 H new ATOM 0 HD12 LEU B 13 -0.384 43.863 -12.055 1.00 0.00 H new ATOM 0 HD13 LEU B 13 1.257 44.550 -12.006 1.00 0.00 H new ATOM 0 HD21 LEU B 13 1.543 44.832 -15.058 1.00 0.00 H new ATOM 0 HD22 LEU B 13 2.808 44.207 -13.973 1.00 0.00 H new ATOM 0 HD23 LEU B 13 2.265 43.233 -15.360 1.00 0.00 H new