USER MOD reduce.3.24.130724 H: found=0, std=0, add=251, rem=0, adj=7 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 Set 1.1: A 13 GLN : amide:sc= 1.06 K(o=2.2,f=-0.16) USER MOD Set 1.2: B 11 TYR OH : rot -39:sc= 1.09 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 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : B 6 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0475) USER MOD ----------------------------------------------------------------- ATOM 19 N ARG A 2 3.074 40.331 -12.404 1.00 0.00 N ATOM 20 CA ARG A 2 2.559 40.845 -13.691 1.00 0.00 C ATOM 21 C ARG A 2 3.628 40.943 -14.805 1.00 0.00 C ATOM 22 O ARG A 2 4.823 41.111 -14.552 1.00 0.00 O ATOM 23 CB ARG A 2 1.829 42.187 -13.472 1.00 0.00 C ATOM 24 CG ARG A 2 2.606 43.330 -12.782 1.00 0.00 C ATOM 25 CD ARG A 2 1.886 44.689 -12.861 1.00 0.00 C ATOM 26 NE ARG A 2 0.513 44.611 -12.316 1.00 0.00 N ATOM 27 CZ ARG A 2 -0.290 45.659 -12.174 1.00 0.00 C ATOM 28 NH1 ARG A 2 0.104 46.899 -12.376 1.00 0.00 N ATOM 29 NH2 ARG A 2 -1.529 45.431 -11.818 1.00 0.00 N ATOM 0 HA ARG A 2 1.846 40.108 -14.059 1.00 0.00 H new ATOM 0 HB2 ARG A 2 1.496 42.549 -14.445 1.00 0.00 H new ATOM 0 HB3 ARG A 2 0.934 41.988 -12.883 1.00 0.00 H new ATOM 0 HG2 ARG A 2 2.766 43.071 -11.735 1.00 0.00 H new ATOM 0 HG3 ARG A 2 3.590 43.421 -13.242 1.00 0.00 H new ATOM 0 HD2 ARG A 2 2.456 45.436 -12.308 1.00 0.00 H new ATOM 0 HD3 ARG A 2 1.848 45.021 -13.898 1.00 0.00 H new ATOM 0 HE ARG A 2 0.162 43.696 -12.032 1.00 0.00 H new ATOM 0 HH11 ARG A 2 1.066 47.089 -12.655 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -0.553 47.669 -12.253 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -1.847 44.475 -11.660 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -2.177 46.210 -11.698 1.00 0.00 H new ATOM 43 N ARG A 3 3.167 40.843 -16.056 1.00 0.00 N ATOM 44 CA ARG A 3 4.067 40.927 -17.227 1.00 0.00 C ATOM 45 C ARG A 3 4.285 42.408 -17.609 1.00 0.00 C ATOM 46 O ARG A 3 3.427 43.042 -18.229 1.00 0.00 O ATOM 47 CB ARG A 3 3.461 40.148 -18.416 1.00 0.00 C ATOM 48 CG ARG A 3 3.365 38.627 -18.198 1.00 0.00 C ATOM 49 CD ARG A 3 2.788 37.919 -19.431 1.00 0.00 C ATOM 50 NE ARG A 3 2.567 36.492 -19.120 1.00 0.00 N ATOM 51 CZ ARG A 3 1.839 35.678 -19.884 1.00 0.00 C ATOM 52 NH1 ARG A 3 1.288 36.062 -21.018 1.00 0.00 N ATOM 53 NH2 ARG A 3 1.657 34.442 -19.484 1.00 0.00 N ATOM 0 H ARG A 3 2.184 40.705 -16.290 1.00 0.00 H new ATOM 0 HA ARG A 3 5.029 40.482 -16.975 1.00 0.00 H new ATOM 0 HB2 ARG A 3 2.463 40.537 -18.619 1.00 0.00 H new ATOM 0 HB3 ARG A 3 4.064 40.338 -19.304 1.00 0.00 H new ATOM 0 HG2 ARG A 3 4.354 38.227 -17.977 1.00 0.00 H new ATOM 0 HG3 ARG A 3 2.737 38.421 -17.331 1.00 0.00 H new ATOM 0 HD2 ARG A 3 1.849 38.388 -19.727 1.00 0.00 H new ATOM 0 HD3 ARG A 3 3.473 38.017 -20.274 1.00 0.00 H new ATOM 0 HE ARG A 3 2.994 36.110 -18.276 1.00 0.00 H new ATOM 0 HH11 ARG A 3 1.410 37.020 -21.346 1.00 0.00 H new ATOM 0 HH12 ARG A 3 0.739 35.401 -21.568 1.00 0.00 H new ATOM 0 HH21 ARG A 3 2.069 34.124 -18.607 1.00 0.00 H new ATOM 0 HH22 ARG A 3 1.104 33.799 -20.050 1.00 0.00 H new ATOM 67 N LEU A 4 5.446 42.959 -17.245 1.00 0.00 N ATOM 68 CA LEU A 4 5.754 44.374 -17.549 1.00 0.00 C ATOM 69 C LEU A 4 6.361 44.510 -18.965 1.00 0.00 C ATOM 70 O LEU A 4 7.580 44.506 -19.151 1.00 0.00 O ATOM 71 CB LEU A 4 6.695 44.941 -16.460 1.00 0.00 C ATOM 72 CG LEU A 4 6.104 45.022 -15.035 1.00 0.00 C ATOM 73 CD1 LEU A 4 7.202 45.427 -14.045 1.00 0.00 C ATOM 74 CD2 LEU A 4 4.950 46.030 -14.941 1.00 0.00 C ATOM 0 H LEU A 4 6.184 42.462 -16.746 1.00 0.00 H new ATOM 0 HA LEU A 4 4.833 44.957 -17.542 1.00 0.00 H new ATOM 0 HB2 LEU A 4 7.593 44.324 -16.426 1.00 0.00 H new ATOM 0 HB3 LEU A 4 7.007 45.941 -16.761 1.00 0.00 H new ATOM 0 HG LEU A 4 5.710 44.036 -14.790 1.00 0.00 H new ATOM 0 HD11 LEU A 4 6.783 45.484 -13.040 1.00 0.00 H new ATOM 0 HD12 LEU A 4 8.001 44.685 -14.064 1.00 0.00 H new ATOM 0 HD13 LEU A 4 7.604 46.400 -14.326 1.00 0.00 H new ATOM 0 HD21 LEU A 4 4.568 46.051 -13.920 1.00 0.00 H new ATOM 0 HD22 LEU A 4 5.310 47.022 -15.214 1.00 0.00 H new ATOM 0 HD23 LEU A 4 4.152 45.734 -15.621 1.00 0.00 H new ATOM 86 N MET A 5 5.483 44.635 -19.965 1.00 0.00 N ATOM 87 CA MET A 5 5.911 44.783 -21.374 1.00 0.00 C ATOM 88 C MET A 5 5.461 46.151 -21.943 1.00 0.00 C ATOM 89 O MET A 5 6.304 46.954 -22.349 1.00 0.00 O ATOM 90 CB MET A 5 5.395 43.569 -22.177 1.00 0.00 C ATOM 91 CG MET A 5 5.925 43.525 -23.618 1.00 0.00 C ATOM 92 SD MET A 5 5.332 42.035 -24.437 1.00 0.00 S ATOM 93 CE MET A 5 6.019 42.306 -26.078 1.00 0.00 C ATOM 0 H MET A 5 4.472 44.638 -19.833 1.00 0.00 H new ATOM 0 HA MET A 5 6.998 44.786 -21.451 1.00 0.00 H new ATOM 0 HB2 MET A 5 5.684 42.652 -21.663 1.00 0.00 H new ATOM 0 HB3 MET A 5 4.305 43.593 -22.198 1.00 0.00 H new ATOM 0 HG2 MET A 5 5.594 44.408 -24.165 1.00 0.00 H new ATOM 0 HG3 MET A 5 7.015 43.541 -23.616 1.00 0.00 H new ATOM 0 HE1 MET A 5 5.749 41.473 -26.727 1.00 0.00 H new ATOM 0 HE2 MET A 5 5.620 43.232 -26.491 1.00 0.00 H new ATOM 0 HE3 MET A 5 7.105 42.377 -26.011 1.00 0.00 H new ATOM 103 N PHE A 6 4.151 46.426 -21.986 1.00 0.00 N ATOM 104 CA PHE A 6 3.647 47.714 -22.508 1.00 0.00 C ATOM 105 C PHE A 6 3.666 48.807 -21.411 1.00 0.00 C ATOM 106 O PHE A 6 2.935 48.740 -20.420 1.00 0.00 O ATOM 107 CB PHE A 6 2.262 47.525 -23.180 1.00 0.00 C ATOM 108 CG PHE A 6 1.110 47.009 -22.309 1.00 0.00 C ATOM 109 CD1 PHE A 6 0.889 45.656 -22.174 1.00 0.00 C ATOM 110 CD2 PHE A 6 0.268 47.897 -21.677 1.00 0.00 C ATOM 111 CE1 PHE A 6 -0.145 45.199 -21.395 1.00 0.00 C ATOM 112 CE2 PHE A 6 -0.766 47.438 -20.898 1.00 0.00 C ATOM 113 CZ PHE A 6 -0.969 46.089 -20.755 1.00 0.00 C ATOM 0 H PHE A 6 3.423 45.785 -21.670 1.00 0.00 H new ATOM 0 HA PHE A 6 4.318 48.071 -23.289 1.00 0.00 H new ATOM 0 HB2 PHE A 6 1.960 48.484 -23.601 1.00 0.00 H new ATOM 0 HB3 PHE A 6 2.386 46.835 -24.015 1.00 0.00 H new ATOM 0 HD1 PHE A 6 1.531 44.952 -22.683 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.422 48.960 -21.795 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -0.310 44.137 -21.286 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -1.419 48.139 -20.398 1.00 0.00 H new ATOM 0 HZ PHE A 6 -1.778 45.727 -20.138 1.00 0.00 H new ATOM 123 N SER A 7 4.521 49.821 -21.587 1.00 0.00 N ATOM 124 CA SER A 7 4.611 50.934 -20.612 1.00 0.00 C ATOM 125 C SER A 7 3.414 51.915 -20.710 1.00 0.00 C ATOM 126 O SER A 7 2.807 52.255 -19.694 1.00 0.00 O ATOM 127 CB SER A 7 5.961 51.647 -20.808 1.00 0.00 C ATOM 128 OG SER A 7 6.148 52.649 -19.814 1.00 0.00 O ATOM 0 H SER A 7 5.156 49.902 -22.381 1.00 0.00 H new ATOM 0 HA SER A 7 4.558 50.524 -19.604 1.00 0.00 H new ATOM 0 HB2 SER A 7 6.772 50.921 -20.757 1.00 0.00 H new ATOM 0 HB3 SER A 7 5.999 52.099 -21.799 1.00 0.00 H new ATOM 0 HG SER A 7 7.012 53.091 -19.953 1.00 0.00 H new ATOM 134 N TYR A 8 3.095 52.386 -21.920 1.00 0.00 N ATOM 135 CA TYR A 8 1.941 53.289 -22.131 1.00 0.00 C ATOM 136 C TYR A 8 0.689 52.460 -22.524 1.00 0.00 C ATOM 137 O TYR A 8 0.743 51.235 -22.672 1.00 0.00 O ATOM 138 CB TYR A 8 2.324 54.330 -23.212 1.00 0.00 C ATOM 139 CG TYR A 8 3.406 55.319 -22.772 1.00 0.00 C ATOM 140 CD1 TYR A 8 3.078 56.394 -21.977 1.00 0.00 C ATOM 141 CD2 TYR A 8 4.712 55.141 -23.168 1.00 0.00 C ATOM 142 CE1 TYR A 8 4.048 57.279 -21.578 1.00 0.00 C ATOM 143 CE2 TYR A 8 5.682 56.027 -22.767 1.00 0.00 C ATOM 144 CZ TYR A 8 5.349 57.096 -21.973 1.00 0.00 C ATOM 145 OH TYR A 8 6.314 57.982 -21.573 1.00 0.00 O ATOM 0 H TYR A 8 3.613 52.162 -22.770 1.00 0.00 H new ATOM 0 HA TYR A 8 1.691 53.824 -21.215 1.00 0.00 H new ATOM 0 HB2 TYR A 8 2.668 53.804 -24.102 1.00 0.00 H new ATOM 0 HB3 TYR A 8 1.432 54.887 -23.497 1.00 0.00 H new ATOM 0 HD1 TYR A 8 2.054 56.541 -21.666 1.00 0.00 H new ATOM 0 HD2 TYR A 8 4.975 54.302 -23.796 1.00 0.00 H new ATOM 0 HE1 TYR A 8 3.787 58.120 -20.953 1.00 0.00 H new ATOM 0 HE2 TYR A 8 6.707 55.883 -23.076 1.00 0.00 H new ATOM 0 HH TYR A 8 7.181 57.708 -21.938 1.00 0.00 H new ATOM 155 N ILE A 9 -0.463 53.119 -22.699 1.00 0.00 N ATOM 156 CA ILE A 9 -1.711 52.404 -23.067 1.00 0.00 C ATOM 157 C ILE A 9 -1.650 51.983 -24.560 1.00 0.00 C ATOM 158 O ILE A 9 -1.965 52.758 -25.466 1.00 0.00 O ATOM 159 CB ILE A 9 -2.962 53.267 -22.725 1.00 0.00 C ATOM 160 CG1 ILE A 9 -3.031 53.738 -21.250 1.00 0.00 C ATOM 161 CG2 ILE A 9 -4.279 52.554 -23.091 1.00 0.00 C ATOM 162 CD1 ILE A 9 -3.040 52.622 -20.194 1.00 0.00 C ATOM 0 H ILE A 9 -0.567 54.128 -22.596 1.00 0.00 H new ATOM 0 HA ILE A 9 -1.803 51.492 -22.477 1.00 0.00 H new ATOM 0 HB ILE A 9 -2.842 54.157 -23.343 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -2.179 54.390 -21.056 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -3.930 54.341 -21.122 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -5.123 53.194 -22.834 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -4.294 52.345 -24.161 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.352 51.618 -22.537 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -3.090 53.063 -19.199 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -3.907 51.980 -20.350 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -2.129 52.030 -20.283 1.00 0.00 H new ATOM 174 N SER A 10 -1.247 50.732 -24.796 1.00 0.00 N ATOM 175 CA SER A 10 -1.128 50.191 -26.166 1.00 0.00 C ATOM 176 C SER A 10 -2.436 49.531 -26.661 1.00 0.00 C ATOM 177 O SER A 10 -3.368 49.278 -25.891 1.00 0.00 O ATOM 178 CB SER A 10 0.055 49.200 -26.176 1.00 0.00 C ATOM 179 OG SER A 10 -0.260 47.995 -25.482 1.00 0.00 O ATOM 0 H SER A 10 -0.996 50.070 -24.062 1.00 0.00 H new ATOM 0 HA SER A 10 -0.942 51.008 -26.864 1.00 0.00 H new ATOM 0 HB2 SER A 10 0.325 48.967 -27.206 1.00 0.00 H new ATOM 0 HB3 SER A 10 0.925 49.668 -25.716 1.00 0.00 H new ATOM 0 HG SER A 10 0.511 47.390 -25.510 1.00 0.00 H new ATOM 185 N ASP A 11 -2.486 49.231 -27.961 1.00 0.00 N ATOM 186 CA ASP A 11 -3.665 48.584 -28.584 1.00 0.00 C ATOM 187 C ASP A 11 -4.004 47.198 -27.972 1.00 0.00 C ATOM 188 O ASP A 11 -3.158 46.525 -27.373 1.00 0.00 O ATOM 189 CB ASP A 11 -3.392 48.446 -30.098 1.00 0.00 C ATOM 190 CG ASP A 11 -3.222 49.778 -30.821 1.00 0.00 C ATOM 191 OD1 ASP A 11 -2.083 50.291 -30.872 1.00 0.00 O ATOM 192 OD2 ASP A 11 -4.225 50.318 -31.333 1.00 0.00 O ATOM 0 H ASP A 11 -1.725 49.423 -28.613 1.00 0.00 H new ATOM 0 HA ASP A 11 -4.534 49.213 -28.393 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -2.492 47.849 -30.242 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -4.215 47.898 -30.557 1.00 0.00 H new ATOM 197 N GLU A 12 -5.265 46.774 -28.120 1.00 0.00 N ATOM 198 CA GLU A 12 -5.717 45.483 -27.558 1.00 0.00 C ATOM 199 C GLU A 12 -5.247 44.295 -28.432 1.00 0.00 C ATOM 200 O GLU A 12 -5.797 44.011 -29.499 1.00 0.00 O ATOM 201 CB GLU A 12 -7.251 45.541 -27.384 1.00 0.00 C ATOM 202 CG GLU A 12 -7.807 44.543 -26.345 1.00 0.00 C ATOM 203 CD GLU A 12 -7.450 44.861 -24.894 1.00 0.00 C ATOM 204 OE1 GLU A 12 -7.260 46.047 -24.548 1.00 0.00 O ATOM 205 OE2 GLU A 12 -7.329 43.917 -24.088 1.00 0.00 O ATOM 0 H GLU A 12 -5.988 47.295 -28.617 1.00 0.00 H new ATOM 0 HA GLU A 12 -5.266 45.315 -26.580 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -7.534 46.551 -27.089 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -7.723 45.346 -28.347 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -8.893 44.511 -26.438 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -7.437 43.546 -26.585 1.00 0.00 H new ATOM 212 N GLN A 13 -4.208 43.601 -27.961 1.00 0.00 N ATOM 213 CA GLN A 13 -3.631 42.458 -28.700 1.00 0.00 C ATOM 214 C GLN A 13 -4.511 41.185 -28.607 1.00 0.00 C ATOM 215 O GLN A 13 -5.206 40.948 -27.617 1.00 0.00 O ATOM 216 CB GLN A 13 -2.208 42.261 -28.135 1.00 0.00 C ATOM 217 CG GLN A 13 -1.338 41.258 -28.916 1.00 0.00 C ATOM 218 CD GLN A 13 0.115 41.263 -28.440 1.00 0.00 C ATOM 219 OE1 GLN A 13 0.445 40.801 -27.351 1.00 0.00 O ATOM 220 NE2 GLN A 13 1.019 41.791 -29.237 1.00 0.00 N ATOM 0 H GLN A 13 -3.745 43.804 -27.075 1.00 0.00 H new ATOM 0 HA GLN A 13 -3.589 42.661 -29.770 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -1.701 43.226 -28.120 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -2.286 41.925 -27.101 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -1.752 40.256 -28.804 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -1.372 41.500 -29.978 1.00 0.00 H new ATOM 0 HE21 GLN A 13 0.741 42.174 -30.141 1.00 0.00 H new ATOM 0 HE22 GLN A 13 1.998 41.818 -28.951 1.00 0.00 H new ATOM 229 N TRP A 14 -4.459 40.349 -29.650 1.00 0.00 N ATOM 230 CA TRP A 14 -5.267 39.108 -29.698 1.00 0.00 C ATOM 231 C TRP A 14 -4.880 38.091 -28.596 1.00 0.00 C ATOM 232 O TRP A 14 -3.709 37.941 -28.239 1.00 0.00 O ATOM 233 CB TRP A 14 -5.159 38.471 -31.099 1.00 0.00 C ATOM 234 CG TRP A 14 -5.696 39.328 -32.249 1.00 0.00 C ATOM 235 CD1 TRP A 14 -6.827 40.168 -32.235 1.00 0.00 C ATOM 236 CD2 TRP A 14 -5.172 39.438 -33.518 1.00 0.00 C ATOM 237 NE1 TRP A 14 -7.010 40.800 -33.477 1.00 0.00 N ATOM 238 CE2 TRP A 14 -5.964 40.322 -34.248 1.00 0.00 C ATOM 239 CE3 TRP A 14 -4.063 38.839 -34.090 1.00 0.00 C ATOM 240 CZ2 TRP A 14 -5.653 40.616 -35.565 1.00 0.00 C ATOM 241 CZ3 TRP A 14 -3.764 39.138 -35.402 1.00 0.00 C ATOM 242 CH2 TRP A 14 -4.549 40.014 -36.129 1.00 0.00 C ATOM 0 H TRP A 14 -3.873 40.500 -30.471 1.00 0.00 H new ATOM 0 HA TRP A 14 -6.303 39.386 -29.502 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -4.112 38.242 -31.296 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -5.697 37.523 -31.092 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -7.471 40.308 -31.379 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -7.742 41.457 -33.747 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -3.448 38.155 -33.523 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -6.261 41.301 -36.137 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -2.904 38.681 -35.869 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -4.293 40.230 -37.156 1.00 0.00 H new ATOM 253 N THR A 15 -5.887 37.385 -28.074 1.00 0.00 N ATOM 254 CA THR A 15 -5.686 36.424 -26.967 1.00 0.00 C ATOM 255 C THR A 15 -5.930 34.943 -27.368 1.00 0.00 C ATOM 256 O THR A 15 -7.087 34.539 -27.503 1.00 0.00 O ATOM 257 CB THR A 15 -6.567 36.849 -25.763 1.00 0.00 C ATOM 258 OG1 THR A 15 -6.413 35.905 -24.710 1.00 0.00 O ATOM 259 CG2 THR A 15 -8.072 37.006 -26.040 1.00 0.00 C ATOM 0 H THR A 15 -6.853 37.455 -28.395 1.00 0.00 H new ATOM 0 HA THR A 15 -4.634 36.460 -26.686 1.00 0.00 H new ATOM 0 HB THR A 15 -6.207 37.845 -25.506 1.00 0.00 H new ATOM 0 HG1 THR A 15 -6.968 36.172 -23.947 1.00 0.00 H new ATOM 0 HG21 THR A 15 -8.581 37.305 -25.124 1.00 0.00 H new ATOM 0 HG22 THR A 15 -8.224 37.768 -26.805 1.00 0.00 H new ATOM 0 HG23 THR A 15 -8.479 36.056 -26.388 1.00 0.00 H new ATOM 267 N PRO A 16 -4.898 34.080 -27.512 1.00 0.00 N ATOM 268 CA PRO A 16 -5.115 32.647 -27.812 1.00 0.00 C ATOM 269 C PRO A 16 -5.745 31.865 -26.627 1.00 0.00 C ATOM 270 O PRO A 16 -6.008 32.415 -25.551 1.00 0.00 O ATOM 271 CB PRO A 16 -3.687 32.165 -28.131 1.00 0.00 C ATOM 272 CG PRO A 16 -2.914 33.415 -28.541 1.00 0.00 C ATOM 273 CD PRO A 16 -3.499 34.511 -27.656 1.00 0.00 C ATOM 0 HA PRO A 16 -5.827 32.485 -28.621 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -3.231 31.689 -27.263 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -3.692 31.427 -28.933 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -1.843 33.296 -28.375 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -3.049 33.640 -29.599 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -2.991 34.572 -26.694 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -3.422 35.494 -28.120 1.00 0.00 H new ATOM 281 N PHE A 17 -5.979 30.562 -26.810 1.00 0.00 N ATOM 282 CA PHE A 17 -6.560 29.727 -25.729 1.00 0.00 C ATOM 283 C PHE A 17 -5.451 29.237 -24.762 1.00 0.00 C ATOM 284 O PHE A 17 -5.059 28.068 -24.755 1.00 0.00 O ATOM 285 CB PHE A 17 -7.371 28.565 -26.347 1.00 0.00 C ATOM 286 CG PHE A 17 -8.663 29.011 -27.033 1.00 0.00 C ATOM 287 CD1 PHE A 17 -9.797 29.240 -26.285 1.00 0.00 C ATOM 288 CD2 PHE A 17 -8.703 29.193 -28.397 1.00 0.00 C ATOM 289 CE1 PHE A 17 -10.955 29.654 -26.894 1.00 0.00 C ATOM 290 CE2 PHE A 17 -9.862 29.607 -29.005 1.00 0.00 C ATOM 291 CZ PHE A 17 -10.987 29.838 -28.254 1.00 0.00 C ATOM 0 H PHE A 17 -5.783 30.060 -27.676 1.00 0.00 H new ATOM 0 HA PHE A 17 -7.249 30.325 -25.132 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -6.746 28.044 -27.073 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -7.615 27.848 -25.563 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -9.775 29.093 -25.215 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -7.820 29.009 -28.991 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -11.841 29.835 -26.303 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -9.888 29.751 -30.075 1.00 0.00 H new ATOM 0 HZ PHE A 17 -11.898 30.165 -28.733 1.00 0.00 H new ATOM 301 N LEU A 18 -4.963 30.162 -23.931 1.00 0.00 N ATOM 302 CA LEU A 18 -3.886 29.871 -22.957 1.00 0.00 C ATOM 303 C LEU A 18 -4.280 30.371 -21.547 1.00 0.00 C ATOM 304 O LEU A 18 -5.192 31.186 -21.375 1.00 0.00 O ATOM 305 CB LEU A 18 -2.587 30.577 -23.422 1.00 0.00 C ATOM 306 CG LEU A 18 -1.964 30.059 -24.736 1.00 0.00 C ATOM 307 CD1 LEU A 18 -0.814 30.980 -25.156 1.00 0.00 C ATOM 308 CD2 LEU A 18 -1.439 28.624 -24.598 1.00 0.00 C ATOM 0 H LEU A 18 -5.293 31.127 -23.907 1.00 0.00 H new ATOM 0 HA LEU A 18 -3.727 28.794 -22.906 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -2.797 31.640 -23.538 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -1.844 30.484 -22.630 1.00 0.00 H new ATOM 0 HG LEU A 18 -2.747 30.057 -25.494 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -0.375 30.614 -26.084 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.194 31.990 -25.309 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -0.054 30.992 -24.375 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -1.010 28.301 -25.546 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -0.674 28.590 -23.823 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.260 27.961 -24.327 1.00 0.00 H new ATOM 320 N TYR A 19 -3.573 29.889 -20.520 1.00 0.00 N ATOM 321 CA TYR A 19 -3.830 30.323 -19.124 1.00 0.00 C ATOM 322 C TYR A 19 -3.026 31.602 -18.760 1.00 0.00 C ATOM 323 O TYR A 19 -2.196 31.617 -17.849 1.00 0.00 O ATOM 324 CB TYR A 19 -3.627 29.128 -18.155 1.00 0.00 C ATOM 325 CG TYR A 19 -2.269 28.412 -18.179 1.00 0.00 C ATOM 326 CD1 TYR A 19 -2.056 27.373 -19.058 1.00 0.00 C ATOM 327 CD2 TYR A 19 -1.273 28.764 -17.297 1.00 0.00 C ATOM 328 CE1 TYR A 19 -0.854 26.710 -19.068 1.00 0.00 C ATOM 329 CE2 TYR A 19 -0.070 28.102 -17.309 1.00 0.00 C ATOM 330 CZ TYR A 19 0.139 27.075 -18.195 1.00 0.00 C ATOM 331 OH TYR A 19 1.336 26.410 -18.207 1.00 0.00 O ATOM 0 H TYR A 19 -2.823 29.204 -20.617 1.00 0.00 H new ATOM 0 HA TYR A 19 -4.872 30.627 -19.020 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -3.799 29.486 -17.140 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -4.400 28.389 -18.368 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.838 27.079 -19.742 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.438 29.565 -16.592 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -0.690 25.900 -19.764 1.00 0.00 H new ATOM 0 HE2 TYR A 19 0.712 28.389 -16.621 1.00 0.00 H new ATOM 0 HH TYR A 19 1.930 26.793 -17.528 1.00 0.00 H new ATOM 341 N ASP A 20 -3.322 32.700 -19.464 1.00 0.00 N ATOM 342 CA ASP A 20 -2.627 33.987 -19.247 1.00 0.00 C ATOM 343 C ASP A 20 -3.544 34.965 -18.474 1.00 0.00 C ATOM 344 O ASP A 20 -3.433 35.087 -17.253 1.00 0.00 O ATOM 345 CB ASP A 20 -2.152 34.535 -20.616 1.00 0.00 C ATOM 346 CG ASP A 20 -0.927 33.861 -21.227 1.00 0.00 C ATOM 347 OD1 ASP A 20 -0.349 32.930 -20.627 1.00 0.00 O ATOM 348 OD2 ASP A 20 -0.468 34.340 -22.284 1.00 0.00 O ATOM 0 H ASP A 20 -4.037 32.730 -20.191 1.00 0.00 H new ATOM 0 HA ASP A 20 -1.742 33.852 -18.625 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -2.977 34.450 -21.323 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -1.937 35.598 -20.503 1.00 0.00 H new ATOM 353 N PHE A 21 -4.440 35.666 -19.176 1.00 0.00 N ATOM 354 CA PHE A 21 -5.360 36.637 -18.546 1.00 0.00 C ATOM 355 C PHE A 21 -6.834 36.242 -18.809 1.00 0.00 C ATOM 356 O PHE A 21 -7.136 35.345 -19.603 1.00 0.00 O ATOM 357 CB PHE A 21 -4.970 38.030 -19.092 1.00 0.00 C ATOM 358 CG PHE A 21 -5.538 39.224 -18.324 1.00 0.00 C ATOM 359 CD1 PHE A 21 -5.213 39.419 -17.000 1.00 0.00 C ATOM 360 CD2 PHE A 21 -6.325 40.150 -18.972 1.00 0.00 C ATOM 361 CE1 PHE A 21 -5.675 40.524 -16.329 1.00 0.00 C ATOM 362 CE2 PHE A 21 -6.781 41.258 -18.301 1.00 0.00 C ATOM 363 CZ PHE A 21 -6.459 41.443 -16.980 1.00 0.00 C ATOM 0 H PHE A 21 -4.553 35.583 -20.186 1.00 0.00 H new ATOM 0 HA PHE A 21 -5.271 36.649 -17.460 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -3.883 38.107 -19.096 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -5.298 38.099 -20.129 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -4.592 38.699 -16.487 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -6.584 40.004 -20.010 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -5.422 40.670 -15.289 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -7.394 41.985 -18.814 1.00 0.00 H new ATOM 0 HZ PHE A 21 -6.823 42.312 -16.452 1.00 0.00 H new ATOM 518 N LYS B 6 -15.391 39.292 -25.764 1.00 0.00 N ATOM 519 CA LYS B 6 -14.488 40.373 -26.213 1.00 0.00 C ATOM 520 C LYS B 6 -13.009 39.901 -26.131 1.00 0.00 C ATOM 521 O LYS B 6 -12.629 39.281 -25.132 1.00 0.00 O ATOM 522 CB LYS B 6 -14.706 41.610 -25.316 1.00 0.00 C ATOM 523 CG LYS B 6 -16.111 42.253 -25.353 1.00 0.00 C ATOM 524 CD LYS B 6 -16.460 42.997 -26.659 1.00 0.00 C ATOM 525 CE LYS B 6 -17.263 42.195 -27.699 1.00 0.00 C ATOM 526 NZ LYS B 6 -18.636 41.916 -27.224 1.00 0.00 N1+ ATOM 0 HA LYS B 6 -14.708 40.631 -27.249 1.00 0.00 H new ATOM 0 HB2 LYS B 6 -14.488 41.327 -24.286 1.00 0.00 H new ATOM 0 HB3 LYS B 6 -13.977 42.369 -25.599 1.00 0.00 H new ATOM 0 HG2 LYS B 6 -16.854 41.473 -25.189 1.00 0.00 H new ATOM 0 HG3 LYS B 6 -16.194 42.953 -24.522 1.00 0.00 H new ATOM 0 HD2 LYS B 6 -17.027 43.892 -26.403 1.00 0.00 H new ATOM 0 HD3 LYS B 6 -15.532 43.329 -27.124 1.00 0.00 H new ATOM 0 HE2 LYS B 6 -17.307 42.752 -28.635 1.00 0.00 H new ATOM 0 HE3 LYS B 6 -16.752 41.256 -27.910 1.00 0.00 H new ATOM 0 HZ1 LYS B 6 -19.197 41.511 -28.001 1.00 0.00 H new ATOM 0 HZ2 LYS B 6 -18.600 41.240 -26.435 1.00 0.00 H new ATOM 0 HZ3 LYS B 6 -19.078 42.800 -26.902 1.00 0.00 H new ATOM 540 N PRO B 7 -12.123 40.189 -27.113 1.00 0.00 N ATOM 541 CA PRO B 7 -10.717 39.736 -27.059 1.00 0.00 C ATOM 542 C PRO B 7 -9.840 40.585 -26.105 1.00 0.00 C ATOM 543 O PRO B 7 -9.183 41.547 -26.509 1.00 0.00 O ATOM 544 CB PRO B 7 -10.308 39.843 -28.537 1.00 0.00 C ATOM 545 CG PRO B 7 -11.152 40.989 -29.095 1.00 0.00 C ATOM 546 CD PRO B 7 -12.493 40.849 -28.376 1.00 0.00 C ATOM 0 HA PRO B 7 -10.588 38.736 -26.645 1.00 0.00 H new ATOM 0 HB2 PRO B 7 -9.243 40.051 -28.638 1.00 0.00 H new ATOM 0 HB3 PRO B 7 -10.503 38.912 -29.070 1.00 0.00 H new ATOM 0 HG2 PRO B 7 -10.692 41.957 -28.895 1.00 0.00 H new ATOM 0 HG3 PRO B 7 -11.269 40.908 -30.176 1.00 0.00 H new ATOM 0 HD2 PRO B 7 -12.962 41.818 -28.203 1.00 0.00 H new ATOM 0 HD3 PRO B 7 -13.200 40.251 -28.952 1.00 0.00 H new ATOM 554 N ARG B 8 -9.825 40.200 -24.826 1.00 0.00 N ATOM 555 CA ARG B 8 -9.025 40.915 -23.807 1.00 0.00 C ATOM 556 C ARG B 8 -7.569 40.390 -23.842 1.00 0.00 C ATOM 557 O ARG B 8 -7.328 39.191 -23.694 1.00 0.00 O ATOM 558 CB ARG B 8 -9.731 40.714 -22.451 1.00 0.00 C ATOM 559 CG ARG B 8 -9.309 41.724 -21.367 1.00 0.00 C ATOM 560 CD ARG B 8 -10.112 41.606 -20.055 1.00 0.00 C ATOM 561 NE ARG B 8 -11.534 41.997 -20.222 1.00 0.00 N ATOM 562 CZ ARG B 8 -12.521 41.128 -20.458 1.00 0.00 C ATOM 563 NH1 ARG B 8 -12.362 39.825 -20.426 1.00 0.00 N ATOM 564 NH2 ARG B 8 -13.715 41.576 -20.753 1.00 0.00 N ATOM 0 H ARG B 8 -10.351 39.404 -24.465 1.00 0.00 H new ATOM 0 HA ARG B 8 -8.960 41.986 -23.996 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -10.808 40.786 -22.600 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -9.526 39.705 -22.092 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -8.250 41.585 -21.147 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -9.423 42.734 -21.761 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -10.061 40.579 -19.693 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -9.652 42.236 -19.293 1.00 0.00 H new ATOM 0 HE ARG B 8 -11.772 42.987 -20.153 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -11.447 39.428 -20.212 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -13.153 39.210 -20.615 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -13.885 42.581 -20.801 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -14.475 40.921 -20.935 1.00 0.00 H new ATOM 578 N ARG B 9 -6.611 41.303 -24.030 1.00 0.00 N ATOM 579 CA ARG B 9 -5.177 40.961 -24.188 1.00 0.00 C ATOM 580 C ARG B 9 -4.566 39.905 -23.214 1.00 0.00 C ATOM 581 O ARG B 9 -4.874 39.934 -22.019 1.00 0.00 O ATOM 582 CB ARG B 9 -4.374 42.282 -24.208 1.00 0.00 C ATOM 583 CG ARG B 9 -4.283 43.031 -22.860 1.00 0.00 C ATOM 584 CD ARG B 9 -3.570 44.387 -22.974 1.00 0.00 C ATOM 585 NE ARG B 9 -4.460 45.377 -23.616 1.00 0.00 N ATOM 586 CZ ARG B 9 -4.059 46.572 -24.035 1.00 0.00 C ATOM 587 NH1 ARG B 9 -2.815 46.989 -23.942 1.00 0.00 N ATOM 588 NH2 ARG B 9 -4.949 47.367 -24.569 1.00 0.00 N ATOM 0 H ARG B 9 -6.799 42.304 -24.078 1.00 0.00 H new ATOM 0 HA ARG B 9 -5.103 40.423 -25.133 1.00 0.00 H new ATOM 0 HB2 ARG B 9 -3.362 42.066 -24.551 1.00 0.00 H new ATOM 0 HB3 ARG B 9 -4.825 42.949 -24.943 1.00 0.00 H new ATOM 0 HG2 ARG B 9 -5.288 43.187 -22.469 1.00 0.00 H new ATOM 0 HG3 ARG B 9 -3.754 42.408 -22.139 1.00 0.00 H new ATOM 0 HD2 ARG B 9 -3.278 44.737 -21.984 1.00 0.00 H new ATOM 0 HD3 ARG B 9 -2.655 44.278 -23.556 1.00 0.00 H new ATOM 0 HE ARG B 9 -5.441 45.128 -23.745 1.00 0.00 H new ATOM 0 HH11 ARG B 9 -2.104 46.384 -23.532 1.00 0.00 H new ATOM 0 HH12 ARG B 9 -2.562 47.917 -24.280 1.00 0.00 H new ATOM 0 HH21 ARG B 9 -5.919 47.063 -24.654 1.00 0.00 H new ATOM 0 HH22 ARG B 9 -4.673 48.291 -24.901 1.00 0.00 H new ATOM 602 N PRO B 10 -3.679 38.982 -23.661 1.00 0.00 N ATOM 603 CA PRO B 10 -3.108 37.937 -22.782 1.00 0.00 C ATOM 604 C PRO B 10 -1.891 38.419 -21.951 1.00 0.00 C ATOM 605 O PRO B 10 -0.750 38.000 -22.163 1.00 0.00 O ATOM 606 CB PRO B 10 -2.749 36.869 -23.828 1.00 0.00 C ATOM 607 CG PRO B 10 -2.317 37.669 -25.059 1.00 0.00 C ATOM 608 CD PRO B 10 -3.268 38.864 -25.071 1.00 0.00 C ATOM 0 HA PRO B 10 -3.781 37.594 -21.996 1.00 0.00 H new ATOM 0 HB2 PRO B 10 -1.947 36.221 -23.474 1.00 0.00 H new ATOM 0 HB3 PRO B 10 -3.602 36.228 -24.050 1.00 0.00 H new ATOM 0 HG2 PRO B 10 -1.277 37.987 -24.985 1.00 0.00 H new ATOM 0 HG3 PRO B 10 -2.406 37.078 -25.971 1.00 0.00 H new ATOM 0 HD2 PRO B 10 -2.773 39.769 -25.423 1.00 0.00 H new ATOM 0 HD3 PRO B 10 -4.122 38.692 -25.726 1.00 0.00 H new ATOM 616 N TYR B 11 -2.147 39.304 -20.987 1.00 0.00 N ATOM 617 CA TYR B 11 -1.073 39.853 -20.132 1.00 0.00 C ATOM 618 C TYR B 11 -1.514 39.781 -18.661 1.00 0.00 C ATOM 619 O TYR B 11 -2.535 40.356 -18.281 1.00 0.00 O ATOM 620 CB TYR B 11 -0.756 41.314 -20.526 1.00 0.00 C ATOM 621 CG TYR B 11 -0.015 41.442 -21.857 1.00 0.00 C ATOM 622 CD1 TYR B 11 -0.719 41.482 -23.037 1.00 0.00 C ATOM 623 CD2 TYR B 11 1.360 41.499 -21.885 1.00 0.00 C ATOM 624 CE1 TYR B 11 -0.058 41.548 -24.237 1.00 0.00 C ATOM 625 CE2 TYR B 11 2.021 41.572 -23.086 1.00 0.00 C ATOM 626 CZ TYR B 11 1.313 41.588 -24.261 1.00 0.00 C ATOM 627 OH TYR B 11 1.975 41.611 -25.460 1.00 0.00 O ATOM 0 H TYR B 11 -3.079 39.659 -20.773 1.00 0.00 H new ATOM 0 HA TYR B 11 -0.167 39.263 -20.271 1.00 0.00 H new ATOM 0 HB2 TYR B 11 -1.688 41.876 -20.583 1.00 0.00 H new ATOM 0 HB3 TYR B 11 -0.155 41.771 -19.740 1.00 0.00 H new ATOM 0 HD1 TYR B 11 -1.799 41.461 -23.019 1.00 0.00 H new ATOM 0 HD2 TYR B 11 1.919 41.486 -20.961 1.00 0.00 H new ATOM 0 HE1 TYR B 11 -0.616 41.568 -25.161 1.00 0.00 H new ATOM 0 HE2 TYR B 11 3.100 41.617 -23.106 1.00 0.00 H new ATOM 0 HH TYR B 11 1.522 41.017 -26.095 1.00 0.00 H new ATOM 637 N ILE B 12 -0.731 39.094 -17.822 1.00 0.00 N ATOM 638 CA ILE B 12 -1.051 38.987 -16.376 1.00 0.00 C ATOM 639 C ILE B 12 -0.827 40.379 -15.731 1.00 0.00 C ATOM 640 O ILE B 12 0.251 40.962 -15.863 1.00 0.00 O ATOM 641 CB ILE B 12 -0.193 37.872 -15.706 1.00 0.00 C ATOM 642 CG1 ILE B 12 -0.443 36.480 -16.338 1.00 0.00 C ATOM 643 CG2 ILE B 12 -0.460 37.789 -14.188 1.00 0.00 C ATOM 644 CD1 ILE B 12 0.585 35.414 -15.937 1.00 0.00 C ATOM 0 H ILE B 12 0.119 38.607 -18.104 1.00 0.00 H new ATOM 0 HA ILE B 12 -2.091 38.696 -16.230 1.00 0.00 H new ATOM 0 HB ILE B 12 0.847 38.150 -15.877 1.00 0.00 H new ATOM 0 HG12 ILE B 12 -1.437 36.136 -16.051 1.00 0.00 H new ATOM 0 HG13 ILE B 12 -0.441 36.580 -17.423 1.00 0.00 H new ATOM 0 HG21 ILE B 12 0.155 37.001 -13.753 1.00 0.00 H new ATOM 0 HG22 ILE B 12 -0.211 38.742 -13.722 1.00 0.00 H new ATOM 0 HG23 ILE B 12 -1.513 37.565 -14.015 1.00 0.00 H new ATOM 0 HD11 ILE B 12 0.338 34.470 -16.422 1.00 0.00 H new ATOM 0 HD12 ILE B 12 1.580 35.733 -16.248 1.00 0.00 H new ATOM 0 HD13 ILE B 12 0.569 35.281 -14.855 1.00 0.00 H new ATOM 656 N LEU B 13 -1.854 40.901 -15.055 1.00 0.00 N ATOM 657 CA LEU B 13 -1.775 42.232 -14.417 1.00 0.00 C ATOM 658 C LEU B 13 -2.150 42.136 -12.925 1.00 0.00 C ATOM 659 O LEU B 13 -1.384 42.658 -12.081 1.00 0.00 O ATOM 660 CB LEU B 13 -2.706 43.230 -15.144 1.00 0.00 C ATOM 661 CG LEU B 13 -2.335 43.550 -16.610 1.00 0.00 C ATOM 662 CD1 LEU B 13 -3.444 44.385 -17.260 1.00 0.00 C ATOM 663 CD2 LEU B 13 -1.002 44.302 -16.723 1.00 0.00 C ATOM 664 OXT LEU B 13 -3.210 41.564 -12.586 1.00 0.00 O ATOM 0 H LEU B 13 -2.750 40.430 -14.932 1.00 0.00 H new ATOM 0 HA LEU B 13 -0.750 42.594 -14.493 1.00 0.00 H new ATOM 0 HB2 LEU B 13 -3.720 42.832 -15.124 1.00 0.00 H new ATOM 0 HB3 LEU B 13 -2.719 44.163 -14.580 1.00 0.00 H new ATOM 0 HG LEU B 13 -2.226 42.598 -17.129 1.00 0.00 H new ATOM 0 HD11 LEU B 13 -3.175 44.606 -18.293 1.00 0.00 H new ATOM 0 HD12 LEU B 13 -4.379 43.826 -17.241 1.00 0.00 H new ATOM 0 HD13 LEU B 13 -3.567 45.318 -16.709 1.00 0.00 H new ATOM 0 HD21 LEU B 13 -0.786 44.504 -17.772 1.00 0.00 H new ATOM 0 HD22 LEU B 13 -1.068 45.244 -16.179 1.00 0.00 H new ATOM 0 HD23 LEU B 13 -0.204 43.693 -16.298 1.00 0.00 H new