USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 236 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 1 PHE N :NH3+ 152:sc= 0.0897 (180deg=0.00251) USER MOD Single : A 3 HIS : no HD1:sc= -6.44! C(o=-6.4!,f=-2.7!) USER MOD Single : A 4 HIS : no HD1:sc= -3.97! C(o=-4!,f=-3.3!) USER MOD Single : A 11 SER OG : rot 120:sc= 0.993 USER MOD Single : A 14 LYS NZ :NH3+ 153:sc= 0 (180deg=-0.0104) USER MOD Single : A 17 HIS : no HE2:sc= -4.76! C(o=-4.8!,f=-16!) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 46.172 7.566 17.593 1.00 0.00 N ATOM 2 CA PHE A 1 44.740 7.763 17.229 1.00 0.00 C ATOM 3 C PHE A 1 44.491 9.240 16.914 1.00 0.00 C ATOM 4 O PHE A 1 44.111 10.011 17.773 1.00 0.00 O ATOM 5 CB PHE A 1 43.852 7.337 18.400 1.00 0.00 C ATOM 6 CG PHE A 1 43.856 5.830 18.512 1.00 0.00 C ATOM 7 CD1 PHE A 1 43.175 5.058 17.562 1.00 0.00 C ATOM 8 CD2 PHE A 1 44.540 5.204 19.563 1.00 0.00 C ATOM 9 CE1 PHE A 1 43.178 3.663 17.662 1.00 0.00 C ATOM 10 CE2 PHE A 1 44.541 3.807 19.662 1.00 0.00 C ATOM 11 CZ PHE A 1 43.860 3.037 18.712 1.00 0.00 C ATOM 0 H1 PHE A 1 46.258 6.752 18.234 1.00 0.00 H new ATOM 0 H2 PHE A 1 46.728 7.389 16.732 1.00 0.00 H new ATOM 0 H3 PHE A 1 46.530 8.419 18.067 1.00 0.00 H new ATOM 0 HA PHE A 1 44.503 7.159 16.353 1.00 0.00 H new ATOM 0 HB2 PHE A 1 44.215 7.782 19.326 1.00 0.00 H new ATOM 0 HB3 PHE A 1 42.835 7.699 18.249 1.00 0.00 H new ATOM 0 HD1 PHE A 1 42.648 5.540 16.752 1.00 0.00 H new ATOM 0 HD2 PHE A 1 45.066 5.798 20.296 1.00 0.00 H new ATOM 0 HE1 PHE A 1 42.654 3.068 16.929 1.00 0.00 H new ATOM 0 HE2 PHE A 1 45.067 3.324 20.472 1.00 0.00 H new ATOM 0 HZ PHE A 1 43.861 1.960 18.789 1.00 0.00 H new ATOM 23 N ILE A 2 44.700 9.641 15.687 1.00 0.00 N ATOM 24 CA ILE A 2 44.473 11.069 15.320 1.00 0.00 C ATOM 25 C ILE A 2 42.983 11.291 15.033 1.00 0.00 C ATOM 26 O ILE A 2 42.191 11.475 15.937 1.00 0.00 O ATOM 27 CB ILE A 2 45.307 11.423 14.079 1.00 0.00 C ATOM 28 CG1 ILE A 2 46.784 11.109 14.356 1.00 0.00 C ATOM 29 CG2 ILE A 2 45.156 12.920 13.744 1.00 0.00 C ATOM 30 CD1 ILE A 2 47.569 11.135 13.042 1.00 0.00 C ATOM 0 H ILE A 2 45.018 9.042 14.925 1.00 0.00 H new ATOM 0 HA ILE A 2 44.778 11.711 16.146 1.00 0.00 H new ATOM 0 HB ILE A 2 44.954 10.834 13.232 1.00 0.00 H new ATOM 0 HG12 ILE A 2 47.197 11.839 15.053 1.00 0.00 H new ATOM 0 HG13 ILE A 2 46.876 10.130 14.827 1.00 0.00 H new ATOM 0 HG21 ILE A 2 45.752 13.158 12.863 1.00 0.00 H new ATOM 0 HG22 ILE A 2 44.108 13.144 13.545 1.00 0.00 H new ATOM 0 HG23 ILE A 2 45.501 13.518 14.587 1.00 0.00 H new ATOM 0 HD11 ILE A 2 48.617 10.912 13.240 1.00 0.00 H new ATOM 0 HD12 ILE A 2 47.162 10.389 12.360 1.00 0.00 H new ATOM 0 HD13 ILE A 2 47.488 12.123 12.589 1.00 0.00 H new ATOM 42 N HIS A 3 42.592 11.292 13.782 1.00 0.00 N ATOM 43 CA HIS A 3 41.156 11.523 13.453 1.00 0.00 C ATOM 44 C HIS A 3 40.820 10.951 12.074 1.00 0.00 C ATOM 45 O HIS A 3 39.667 10.803 11.724 1.00 0.00 O ATOM 46 CB HIS A 3 40.872 13.024 13.465 1.00 0.00 C ATOM 47 CG HIS A 3 41.727 13.734 12.442 1.00 0.00 C ATOM 48 ND1 HIS A 3 41.468 15.044 12.060 1.00 0.00 N ATOM 49 CD2 HIS A 3 42.839 13.350 11.723 1.00 0.00 C ATOM 50 CE1 HIS A 3 42.400 15.396 11.155 1.00 0.00 C ATOM 51 NE2 HIS A 3 43.253 14.403 10.916 1.00 0.00 N ATOM 0 H HIS A 3 43.204 11.143 12.980 1.00 0.00 H new ATOM 0 HA HIS A 3 40.539 11.021 14.198 1.00 0.00 H new ATOM 0 HB2 HIS A 3 39.818 13.202 13.253 1.00 0.00 H new ATOM 0 HB3 HIS A 3 41.070 13.429 14.457 1.00 0.00 H new ATOM 0 HD2 HIS A 3 43.314 12.382 11.778 1.00 0.00 H new ATOM 0 HE1 HIS A 3 42.449 16.365 10.681 1.00 0.00 H new ATOM 0 HE2 HIS A 3 44.046 14.413 10.274 1.00 0.00 H new ATOM 60 N HIS A 4 41.814 10.624 11.297 1.00 0.00 N ATOM 61 CA HIS A 4 41.568 10.049 9.937 1.00 0.00 C ATOM 62 C HIS A 4 41.884 8.559 9.980 1.00 0.00 C ATOM 63 O HIS A 4 41.484 7.801 9.118 1.00 0.00 O ATOM 64 CB HIS A 4 42.453 10.762 8.906 1.00 0.00 C ATOM 65 CG HIS A 4 43.891 10.372 9.101 1.00 0.00 C ATOM 66 ND1 HIS A 4 44.859 11.277 9.515 1.00 0.00 N ATOM 67 CD2 HIS A 4 44.537 9.178 8.935 1.00 0.00 C ATOM 68 CE1 HIS A 4 46.029 10.614 9.581 1.00 0.00 C ATOM 69 NE2 HIS A 4 45.885 9.333 9.237 1.00 0.00 N ATOM 0 H HIS A 4 42.798 10.730 11.545 1.00 0.00 H new ATOM 0 HA HIS A 4 40.527 10.191 9.646 1.00 0.00 H new ATOM 0 HB2 HIS A 4 42.131 10.502 7.898 1.00 0.00 H new ATOM 0 HB3 HIS A 4 42.344 11.842 9.007 1.00 0.00 H new ATOM 0 HD2 HIS A 4 44.071 8.256 8.618 1.00 0.00 H new ATOM 0 HE1 HIS A 4 46.966 11.063 9.875 1.00 0.00 H new ATOM 0 HE2 HIS A 4 46.611 8.618 9.203 1.00 0.00 H new ATOM 78 N ILE A 5 42.582 8.130 10.995 1.00 0.00 N ATOM 79 CA ILE A 5 42.903 6.688 11.115 1.00 0.00 C ATOM 80 C ILE A 5 41.679 5.966 11.686 1.00 0.00 C ATOM 81 O ILE A 5 41.655 4.758 11.805 1.00 0.00 O ATOM 82 CB ILE A 5 44.138 6.497 12.021 1.00 0.00 C ATOM 83 CG1 ILE A 5 43.781 6.651 13.511 1.00 0.00 C ATOM 84 CG2 ILE A 5 45.199 7.537 11.653 1.00 0.00 C ATOM 85 CD1 ILE A 5 43.120 8.006 13.774 1.00 0.00 C ATOM 0 H ILE A 5 42.942 8.720 11.745 1.00 0.00 H new ATOM 0 HA ILE A 5 43.143 6.268 10.138 1.00 0.00 H new ATOM 0 HB ILE A 5 44.517 5.487 11.864 1.00 0.00 H new ATOM 0 HG12 ILE A 5 43.108 5.848 13.813 1.00 0.00 H new ATOM 0 HG13 ILE A 5 44.682 6.557 14.117 1.00 0.00 H new ATOM 0 HG21 ILE A 5 46.073 7.406 12.290 1.00 0.00 H new ATOM 0 HG22 ILE A 5 45.488 7.409 10.610 1.00 0.00 H new ATOM 0 HG23 ILE A 5 44.792 8.538 11.796 1.00 0.00 H new ATOM 0 HD11 ILE A 5 42.877 8.093 14.833 1.00 0.00 H new ATOM 0 HD12 ILE A 5 43.805 8.806 13.493 1.00 0.00 H new ATOM 0 HD13 ILE A 5 42.207 8.086 13.184 1.00 0.00 H new ATOM 97 N ILE A 6 40.650 6.707 12.028 1.00 0.00 N ATOM 98 CA ILE A 6 39.415 6.075 12.577 1.00 0.00 C ATOM 99 C ILE A 6 38.497 5.717 11.407 1.00 0.00 C ATOM 100 O ILE A 6 38.078 4.590 11.255 1.00 0.00 O ATOM 101 CB ILE A 6 38.707 7.059 13.537 1.00 0.00 C ATOM 102 CG1 ILE A 6 39.010 8.507 13.120 1.00 0.00 C ATOM 103 CG2 ILE A 6 39.201 6.828 14.969 1.00 0.00 C ATOM 104 CD1 ILE A 6 37.966 9.447 13.721 1.00 0.00 C ATOM 0 H ILE A 6 40.616 7.723 11.949 1.00 0.00 H new ATOM 0 HA ILE A 6 39.666 5.174 13.136 1.00 0.00 H new ATOM 0 HB ILE A 6 37.631 6.888 13.490 1.00 0.00 H new ATOM 0 HG12 ILE A 6 40.007 8.792 13.458 1.00 0.00 H new ATOM 0 HG13 ILE A 6 39.006 8.591 12.033 1.00 0.00 H new ATOM 0 HG21 ILE A 6 38.700 7.523 15.643 1.00 0.00 H new ATOM 0 HG22 ILE A 6 38.977 5.805 15.271 1.00 0.00 H new ATOM 0 HG23 ILE A 6 40.278 6.992 15.013 1.00 0.00 H new ATOM 0 HD11 ILE A 6 38.185 10.472 13.423 1.00 0.00 H new ATOM 0 HD12 ILE A 6 36.975 9.168 13.362 1.00 0.00 H new ATOM 0 HD13 ILE A 6 37.992 9.372 14.808 1.00 0.00 H new ATOM 116 N GLY A 7 38.207 6.657 10.557 1.00 0.00 N ATOM 117 CA GLY A 7 37.341 6.353 9.386 1.00 0.00 C ATOM 118 C GLY A 7 37.998 5.250 8.560 1.00 0.00 C ATOM 119 O GLY A 7 37.473 4.802 7.560 1.00 0.00 O ATOM 0 H GLY A 7 38.531 7.622 10.621 1.00 0.00 H new ATOM 0 HA2 GLY A 7 36.353 6.037 9.720 1.00 0.00 H new ATOM 0 HA3 GLY A 7 37.201 7.247 8.778 1.00 0.00 H new ATOM 123 N GLY A 8 39.143 4.810 8.990 1.00 0.00 N ATOM 124 CA GLY A 8 39.864 3.725 8.259 1.00 0.00 C ATOM 125 C GLY A 8 39.340 2.375 8.743 1.00 0.00 C ATOM 126 O GLY A 8 39.156 1.451 7.975 1.00 0.00 O ATOM 0 H GLY A 8 39.618 5.156 9.824 1.00 0.00 H new ATOM 0 HA2 GLY A 8 39.710 3.827 7.185 1.00 0.00 H new ATOM 0 HA3 GLY A 8 40.937 3.799 8.436 1.00 0.00 H new ATOM 130 N LEU A 9 39.081 2.269 10.021 1.00 0.00 N ATOM 131 CA LEU A 9 38.542 1.001 10.602 1.00 0.00 C ATOM 132 C LEU A 9 37.309 1.358 11.428 1.00 0.00 C ATOM 133 O LEU A 9 36.328 0.644 11.446 1.00 0.00 O ATOM 134 CB LEU A 9 39.601 0.338 11.502 1.00 0.00 C ATOM 135 CG LEU A 9 40.384 1.417 12.289 1.00 0.00 C ATOM 136 CD1 LEU A 9 40.766 0.884 13.676 1.00 0.00 C ATOM 137 CD2 LEU A 9 41.667 1.799 11.536 1.00 0.00 C ATOM 0 H LEU A 9 39.222 3.019 10.698 1.00 0.00 H new ATOM 0 HA LEU A 9 38.283 0.300 9.809 1.00 0.00 H new ATOM 0 HB2 LEU A 9 39.119 -0.351 12.196 1.00 0.00 H new ATOM 0 HB3 LEU A 9 40.289 -0.250 10.894 1.00 0.00 H new ATOM 0 HG LEU A 9 39.746 2.295 12.393 1.00 0.00 H new ATOM 0 HD11 LEU A 9 41.316 1.651 14.221 1.00 0.00 H new ATOM 0 HD12 LEU A 9 39.862 0.624 14.228 1.00 0.00 H new ATOM 0 HD13 LEU A 9 41.391 -0.002 13.566 1.00 0.00 H new ATOM 0 HD21 LEU A 9 42.208 2.559 12.101 1.00 0.00 H new ATOM 0 HD22 LEU A 9 42.297 0.917 11.419 1.00 0.00 H new ATOM 0 HD23 LEU A 9 41.408 2.193 10.553 1.00 0.00 H new ATOM 149 N PHE A 10 37.349 2.479 12.095 1.00 0.00 N ATOM 150 CA PHE A 10 36.190 2.921 12.905 1.00 0.00 C ATOM 151 C PHE A 10 34.911 2.787 12.069 1.00 0.00 C ATOM 152 O PHE A 10 33.834 2.573 12.590 1.00 0.00 O ATOM 153 CB PHE A 10 36.416 4.387 13.296 1.00 0.00 C ATOM 154 CG PHE A 10 35.621 4.726 14.536 1.00 0.00 C ATOM 155 CD1 PHE A 10 35.920 4.091 15.748 1.00 0.00 C ATOM 156 CD2 PHE A 10 34.592 5.675 14.478 1.00 0.00 C ATOM 157 CE1 PHE A 10 35.190 4.403 16.901 1.00 0.00 C ATOM 158 CE2 PHE A 10 33.863 5.987 15.632 1.00 0.00 C ATOM 159 CZ PHE A 10 34.161 5.351 16.843 1.00 0.00 C ATOM 0 H PHE A 10 38.148 3.112 12.110 1.00 0.00 H new ATOM 0 HA PHE A 10 36.087 2.310 13.802 1.00 0.00 H new ATOM 0 HB2 PHE A 10 37.476 4.563 13.476 1.00 0.00 H new ATOM 0 HB3 PHE A 10 36.119 5.040 12.475 1.00 0.00 H new ATOM 0 HD1 PHE A 10 36.714 3.360 15.793 1.00 0.00 H new ATOM 0 HD2 PHE A 10 34.361 6.166 13.544 1.00 0.00 H new ATOM 0 HE1 PHE A 10 35.420 3.913 17.835 1.00 0.00 H new ATOM 0 HE2 PHE A 10 33.070 6.719 15.588 1.00 0.00 H new ATOM 0 HZ PHE A 10 33.597 5.591 17.732 1.00 0.00 H new ATOM 169 N SER A 11 35.027 2.907 10.774 1.00 0.00 N ATOM 170 CA SER A 11 33.826 2.781 9.901 1.00 0.00 C ATOM 171 C SER A 11 33.208 1.399 10.100 1.00 0.00 C ATOM 172 O SER A 11 32.017 1.263 10.301 1.00 0.00 O ATOM 173 CB SER A 11 34.237 2.955 8.439 1.00 0.00 C ATOM 174 OG SER A 11 35.021 4.134 8.309 1.00 0.00 O ATOM 0 H SER A 11 35.903 3.087 10.283 1.00 0.00 H new ATOM 0 HA SER A 11 33.098 3.549 10.162 1.00 0.00 H new ATOM 0 HB2 SER A 11 34.805 2.088 8.103 1.00 0.00 H new ATOM 0 HB3 SER A 11 33.352 3.021 7.806 1.00 0.00 H new ATOM 0 HG SER A 11 35.910 3.900 7.968 1.00 0.00 H new ATOM 180 N ALA A 12 34.012 0.371 10.068 1.00 0.00 N ATOM 181 CA ALA A 12 33.474 -1.001 10.281 1.00 0.00 C ATOM 182 C ALA A 12 33.394 -1.240 11.776 1.00 0.00 C ATOM 183 O ALA A 12 32.528 -1.939 12.260 1.00 0.00 O ATOM 184 CB ALA A 12 34.400 -2.040 9.657 1.00 0.00 C ATOM 0 H ALA A 12 35.017 0.423 9.904 1.00 0.00 H new ATOM 0 HA ALA A 12 32.492 -1.090 9.816 1.00 0.00 H new ATOM 0 HB1 ALA A 12 33.992 -3.037 9.822 1.00 0.00 H new ATOM 0 HB2 ALA A 12 34.485 -1.855 8.586 1.00 0.00 H new ATOM 0 HB3 ALA A 12 35.386 -1.971 10.116 1.00 0.00 H new ATOM 190 N GLY A 13 34.287 -0.644 12.520 1.00 0.00 N ATOM 191 CA GLY A 13 34.253 -0.815 13.994 1.00 0.00 C ATOM 192 C GLY A 13 32.828 -0.555 14.462 1.00 0.00 C ATOM 193 O GLY A 13 32.282 -1.290 15.254 1.00 0.00 O ATOM 0 H GLY A 13 35.036 -0.048 12.168 1.00 0.00 H new ATOM 0 HA2 GLY A 13 34.567 -1.822 14.269 1.00 0.00 H new ATOM 0 HA3 GLY A 13 34.945 -0.123 14.475 1.00 0.00 H new ATOM 197 N LYS A 14 32.217 0.476 13.940 1.00 0.00 N ATOM 198 CA LYS A 14 30.805 0.790 14.318 1.00 0.00 C ATOM 199 C LYS A 14 29.951 -0.460 14.102 1.00 0.00 C ATOM 200 O LYS A 14 29.236 -0.902 14.979 1.00 0.00 O ATOM 201 CB LYS A 14 30.275 1.913 13.422 1.00 0.00 C ATOM 202 CG LYS A 14 30.895 3.253 13.839 1.00 0.00 C ATOM 203 CD LYS A 14 30.760 4.266 12.691 1.00 0.00 C ATOM 204 CE LYS A 14 30.913 5.693 13.230 1.00 0.00 C ATOM 205 NZ LYS A 14 29.623 6.136 13.833 1.00 0.00 N ATOM 0 H LYS A 14 32.636 1.117 13.266 1.00 0.00 H new ATOM 0 HA LYS A 14 30.763 1.103 15.361 1.00 0.00 H new ATOM 0 HB2 LYS A 14 30.513 1.701 12.380 1.00 0.00 H new ATOM 0 HB3 LYS A 14 29.189 1.967 13.496 1.00 0.00 H new ATOM 0 HG2 LYS A 14 30.398 3.632 14.732 1.00 0.00 H new ATOM 0 HG3 LYS A 14 31.946 3.115 14.093 1.00 0.00 H new ATOM 0 HD2 LYS A 14 31.518 4.072 11.933 1.00 0.00 H new ATOM 0 HD3 LYS A 14 29.790 4.153 12.208 1.00 0.00 H new ATOM 0 HE2 LYS A 14 31.707 5.729 13.976 1.00 0.00 H new ATOM 0 HE3 LYS A 14 31.202 6.369 12.425 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 29.810 6.847 14.568 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 29.019 6.551 13.095 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 29.139 5.319 14.257 1.00 0.00 H new ATOM 219 N ALA A 15 30.035 -1.035 12.934 1.00 0.00 N ATOM 220 CA ALA A 15 29.244 -2.262 12.634 1.00 0.00 C ATOM 221 C ALA A 15 29.611 -3.351 13.627 1.00 0.00 C ATOM 222 O ALA A 15 28.769 -4.100 14.085 1.00 0.00 O ATOM 223 CB ALA A 15 29.587 -2.765 11.238 1.00 0.00 C ATOM 0 H ALA A 15 30.623 -0.705 12.168 1.00 0.00 H new ATOM 0 HA ALA A 15 28.182 -2.024 12.699 1.00 0.00 H new ATOM 0 HB1 ALA A 15 29.007 -3.662 11.022 1.00 0.00 H new ATOM 0 HB2 ALA A 15 29.350 -1.994 10.505 1.00 0.00 H new ATOM 0 HB3 ALA A 15 30.650 -2.999 11.187 1.00 0.00 H new ATOM 229 N ILE A 16 30.862 -3.453 13.975 1.00 0.00 N ATOM 230 CA ILE A 16 31.246 -4.505 14.944 1.00 0.00 C ATOM 231 C ILE A 16 30.810 -4.019 16.321 1.00 0.00 C ATOM 232 O ILE A 16 30.504 -4.796 17.209 1.00 0.00 O ATOM 233 CB ILE A 16 32.772 -4.727 14.913 1.00 0.00 C ATOM 234 CG1 ILE A 16 33.165 -5.552 13.673 1.00 0.00 C ATOM 235 CG2 ILE A 16 33.215 -5.481 16.177 1.00 0.00 C ATOM 236 CD1 ILE A 16 33.213 -4.657 12.431 1.00 0.00 C ATOM 0 H ILE A 16 31.621 -2.863 13.635 1.00 0.00 H new ATOM 0 HA ILE A 16 30.770 -5.454 14.698 1.00 0.00 H new ATOM 0 HB ILE A 16 33.263 -3.755 14.872 1.00 0.00 H new ATOM 0 HG12 ILE A 16 34.138 -6.018 13.831 1.00 0.00 H new ATOM 0 HG13 ILE A 16 32.447 -6.358 13.521 1.00 0.00 H new ATOM 0 HG21 ILE A 16 34.294 -5.635 16.150 1.00 0.00 H new ATOM 0 HG22 ILE A 16 32.954 -4.897 17.059 1.00 0.00 H new ATOM 0 HG23 ILE A 16 32.712 -6.447 16.220 1.00 0.00 H new ATOM 0 HD11 ILE A 16 33.492 -5.254 11.563 1.00 0.00 H new ATOM 0 HD12 ILE A 16 32.232 -4.212 12.265 1.00 0.00 H new ATOM 0 HD13 ILE A 16 33.949 -3.867 12.580 1.00 0.00 H new ATOM 248 N HIS A 17 30.742 -2.730 16.490 1.00 0.00 N ATOM 249 CA HIS A 17 30.288 -2.186 17.794 1.00 0.00 C ATOM 250 C HIS A 17 28.781 -2.445 17.900 1.00 0.00 C ATOM 251 O HIS A 17 28.180 -2.275 18.941 1.00 0.00 O ATOM 252 CB HIS A 17 30.621 -0.674 17.892 1.00 0.00 C ATOM 253 CG HIS A 17 29.366 0.156 17.922 1.00 0.00 C ATOM 254 ND1 HIS A 17 28.801 0.696 16.777 1.00 0.00 N ATOM 255 CD2 HIS A 17 28.543 0.510 18.954 1.00 0.00 C ATOM 256 CE1 HIS A 17 27.682 1.342 17.146 1.00 0.00 C ATOM 257 NE2 HIS A 17 27.481 1.261 18.463 1.00 0.00 N ATOM 0 H HIS A 17 30.980 -2.033 15.784 1.00 0.00 H new ATOM 0 HA HIS A 17 30.802 -2.674 18.623 1.00 0.00 H new ATOM 0 HB2 HIS A 17 31.207 -0.485 18.791 1.00 0.00 H new ATOM 0 HB3 HIS A 17 31.236 -0.378 17.042 1.00 0.00 H new ATOM 0 HD1 HIS A 17 29.168 0.617 15.828 1.00 0.00 H new ATOM 0 HD2 HIS A 17 28.694 0.247 19.991 1.00 0.00 H new ATOM 0 HE1 HIS A 17 27.027 1.862 16.462 1.00 0.00 H new ATOM 266 N ARG A 18 28.174 -2.874 16.829 1.00 0.00 N ATOM 267 CA ARG A 18 26.715 -3.176 16.865 1.00 0.00 C ATOM 268 C ARG A 18 26.553 -4.654 17.176 1.00 0.00 C ATOM 269 O ARG A 18 25.602 -5.068 17.805 1.00 0.00 O ATOM 270 CB ARG A 18 26.075 -2.847 15.522 1.00 0.00 C ATOM 271 CG ARG A 18 25.968 -1.328 15.391 1.00 0.00 C ATOM 272 CD ARG A 18 25.423 -0.954 14.008 1.00 0.00 C ATOM 273 NE ARG A 18 24.448 -1.989 13.559 1.00 0.00 N ATOM 274 CZ ARG A 18 23.554 -1.699 12.653 1.00 0.00 C ATOM 275 NH1 ARG A 18 22.708 -2.612 12.257 1.00 0.00 N ATOM 276 NH2 ARG A 18 23.504 -0.500 12.143 1.00 0.00 N ATOM 0 H ARG A 18 28.626 -3.029 15.928 1.00 0.00 H new ATOM 0 HA ARG A 18 26.223 -2.573 17.628 1.00 0.00 H new ATOM 0 HB2 ARG A 18 26.673 -3.256 14.708 1.00 0.00 H new ATOM 0 HB3 ARG A 18 25.088 -3.303 15.452 1.00 0.00 H new ATOM 0 HG2 ARG A 18 25.312 -0.934 16.167 1.00 0.00 H new ATOM 0 HG3 ARG A 18 26.947 -0.873 15.540 1.00 0.00 H new ATOM 0 HD2 ARG A 18 24.940 0.022 14.048 1.00 0.00 H new ATOM 0 HD3 ARG A 18 26.241 -0.876 13.292 1.00 0.00 H new ATOM 0 HE ARG A 18 24.480 -2.926 13.961 1.00 0.00 H new ATOM 0 HH11 ARG A 18 22.746 -3.550 12.656 1.00 0.00 H new ATOM 0 HH12 ARG A 18 22.009 -2.387 11.549 1.00 0.00 H new ATOM 0 HH21 ARG A 18 24.164 0.214 12.452 1.00 0.00 H new ATOM 0 HH22 ARG A 18 22.805 -0.276 11.435 1.00 0.00 H new ATOM 290 N LEU A 19 27.496 -5.446 16.767 1.00 0.00 N ATOM 291 CA LEU A 19 27.424 -6.895 17.070 1.00 0.00 C ATOM 292 C LEU A 19 27.410 -7.040 18.596 1.00 0.00 C ATOM 293 O LEU A 19 26.691 -7.844 19.155 1.00 0.00 O ATOM 294 CB LEU A 19 28.653 -7.586 16.435 1.00 0.00 C ATOM 295 CG LEU A 19 29.071 -8.858 17.197 1.00 0.00 C ATOM 296 CD1 LEU A 19 27.937 -9.888 17.176 1.00 0.00 C ATOM 297 CD2 LEU A 19 30.298 -9.463 16.513 1.00 0.00 C ATOM 0 H LEU A 19 28.315 -5.152 16.235 1.00 0.00 H new ATOM 0 HA LEU A 19 26.528 -7.363 16.662 1.00 0.00 H new ATOM 0 HB2 LEU A 19 28.427 -7.843 15.400 1.00 0.00 H new ATOM 0 HB3 LEU A 19 29.489 -6.887 16.414 1.00 0.00 H new ATOM 0 HG LEU A 19 29.297 -8.596 18.231 1.00 0.00 H new ATOM 0 HD11 LEU A 19 28.247 -10.781 17.718 1.00 0.00 H new ATOM 0 HD12 LEU A 19 27.052 -9.464 17.650 1.00 0.00 H new ATOM 0 HD13 LEU A 19 27.704 -10.152 16.144 1.00 0.00 H new ATOM 0 HD21 LEU A 19 30.603 -10.365 17.044 1.00 0.00 H new ATOM 0 HD22 LEU A 19 30.052 -9.715 15.481 1.00 0.00 H new ATOM 0 HD23 LEU A 19 31.114 -8.741 16.525 1.00 0.00 H new ATOM 309 N ILE A 20 28.196 -6.248 19.271 1.00 0.00 N ATOM 310 CA ILE A 20 28.228 -6.325 20.768 1.00 0.00 C ATOM 311 C ILE A 20 26.880 -5.831 21.298 1.00 0.00 C ATOM 312 O ILE A 20 26.247 -6.471 22.114 1.00 0.00 O ATOM 313 CB ILE A 20 29.418 -5.471 21.326 1.00 0.00 C ATOM 314 CG1 ILE A 20 28.950 -4.425 22.367 1.00 0.00 C ATOM 315 CG2 ILE A 20 30.079 -4.739 20.169 1.00 0.00 C ATOM 316 CD1 ILE A 20 30.153 -3.663 22.925 1.00 0.00 C ATOM 0 H ILE A 20 28.817 -5.552 18.858 1.00 0.00 H new ATOM 0 HA ILE A 20 28.388 -7.351 21.099 1.00 0.00 H new ATOM 0 HB ILE A 20 30.113 -6.150 21.819 1.00 0.00 H new ATOM 0 HG12 ILE A 20 28.251 -3.728 21.905 1.00 0.00 H new ATOM 0 HG13 ILE A 20 28.416 -4.921 23.178 1.00 0.00 H new ATOM 0 HG21 ILE A 20 30.909 -4.141 20.544 1.00 0.00 H new ATOM 0 HG22 ILE A 20 30.452 -5.464 19.445 1.00 0.00 H new ATOM 0 HG23 ILE A 20 29.350 -4.087 19.687 1.00 0.00 H new ATOM 0 HD11 ILE A 20 29.812 -2.930 23.656 1.00 0.00 H new ATOM 0 HD12 ILE A 20 30.837 -4.363 23.405 1.00 0.00 H new ATOM 0 HD13 ILE A 20 30.669 -3.152 22.112 1.00 0.00 H new ATOM 328 N ARG A 21 26.441 -4.696 20.839 1.00 0.00 N ATOM 329 CA ARG A 21 25.143 -4.163 21.316 1.00 0.00 C ATOM 330 C ARG A 21 24.074 -5.224 21.094 1.00 0.00 C ATOM 331 O ARG A 21 23.227 -5.464 21.931 1.00 0.00 O ATOM 332 CB ARG A 21 24.794 -2.894 20.546 1.00 0.00 C ATOM 333 CG ARG A 21 25.778 -1.797 20.942 1.00 0.00 C ATOM 334 CD ARG A 21 25.564 -0.573 20.055 1.00 0.00 C ATOM 335 NE ARG A 21 24.135 -0.157 20.121 1.00 0.00 N ATOM 336 CZ ARG A 21 23.729 0.896 19.466 1.00 0.00 C ATOM 337 NH1 ARG A 21 22.475 1.255 19.522 1.00 0.00 N ATOM 338 NH2 ARG A 21 24.575 1.589 18.753 1.00 0.00 N ATOM 0 H ARG A 21 26.926 -4.116 20.154 1.00 0.00 H new ATOM 0 HA ARG A 21 25.203 -3.918 22.376 1.00 0.00 H new ATOM 0 HB2 ARG A 21 24.844 -3.077 19.473 1.00 0.00 H new ATOM 0 HB3 ARG A 21 23.773 -2.585 20.770 1.00 0.00 H new ATOM 0 HG2 ARG A 21 25.637 -1.529 21.989 1.00 0.00 H new ATOM 0 HG3 ARG A 21 26.801 -2.158 20.840 1.00 0.00 H new ATOM 0 HD2 ARG A 21 26.207 0.244 20.382 1.00 0.00 H new ATOM 0 HD3 ARG A 21 25.840 -0.803 19.026 1.00 0.00 H new ATOM 0 HE ARG A 21 23.473 -0.696 20.679 1.00 0.00 H new ATOM 0 HH11 ARG A 21 21.814 0.712 20.077 1.00 0.00 H new ATOM 0 HH12 ARG A 21 22.157 2.078 19.010 1.00 0.00 H new ATOM 0 HH21 ARG A 21 25.554 1.307 18.708 1.00 0.00 H new ATOM 0 HH22 ARG A 21 24.257 2.412 18.241 1.00 0.00 H new ATOM 352 N ARG A 22 24.128 -5.880 19.976 1.00 0.00 N ATOM 353 CA ARG A 22 23.139 -6.952 19.699 1.00 0.00 C ATOM 354 C ARG A 22 23.455 -8.130 20.615 1.00 0.00 C ATOM 355 O ARG A 22 22.657 -9.030 20.794 1.00 0.00 O ATOM 356 CB ARG A 22 23.247 -7.390 18.238 1.00 0.00 C ATOM 357 CG ARG A 22 22.571 -6.353 17.340 1.00 0.00 C ATOM 358 CD ARG A 22 22.822 -6.711 15.877 1.00 0.00 C ATOM 359 NE ARG A 22 22.373 -8.109 15.625 1.00 0.00 N ATOM 360 CZ ARG A 22 22.176 -8.523 14.403 1.00 0.00 C ATOM 361 NH1 ARG A 22 21.775 -9.745 14.184 1.00 0.00 N ATOM 362 NH2 ARG A 22 22.384 -7.714 13.399 1.00 0.00 N ATOM 0 H ARG A 22 24.815 -5.721 19.239 1.00 0.00 H new ATOM 0 HA ARG A 22 22.127 -6.591 19.880 1.00 0.00 H new ATOM 0 HB2 ARG A 22 24.294 -7.501 17.958 1.00 0.00 H new ATOM 0 HB3 ARG A 22 22.776 -8.364 18.104 1.00 0.00 H new ATOM 0 HG2 ARG A 22 21.500 -6.324 17.541 1.00 0.00 H new ATOM 0 HG3 ARG A 22 22.962 -5.359 17.555 1.00 0.00 H new ATOM 0 HD2 ARG A 22 22.285 -6.022 15.225 1.00 0.00 H new ATOM 0 HD3 ARG A 22 23.882 -6.610 15.643 1.00 0.00 H new ATOM 0 HE ARG A 22 22.219 -8.744 16.409 1.00 0.00 H new ATOM 0 HH11 ARG A 22 21.615 -10.378 14.968 1.00 0.00 H new ATOM 0 HH12 ARG A 22 21.621 -10.068 13.229 1.00 0.00 H new ATOM 0 HH21 ARG A 22 22.700 -6.759 13.570 1.00 0.00 H new ATOM 0 HH22 ARG A 22 22.230 -8.037 12.444 1.00 0.00 H new ATOM 376 N ARG A 23 24.628 -8.124 21.200 1.00 0.00 N ATOM 377 CA ARG A 23 25.038 -9.231 22.117 1.00 0.00 C ATOM 378 C ARG A 23 24.967 -8.753 23.571 1.00 0.00 C ATOM 379 O ARG A 23 25.727 -9.195 24.407 1.00 0.00 O ATOM 380 CB ARG A 23 26.483 -9.649 21.793 1.00 0.00 C ATOM 381 CG ARG A 23 26.750 -11.084 22.300 1.00 0.00 C ATOM 382 CD ARG A 23 26.432 -12.096 21.193 1.00 0.00 C ATOM 383 NE ARG A 23 26.314 -13.458 21.783 1.00 0.00 N ATOM 384 CZ ARG A 23 26.443 -14.513 21.024 1.00 0.00 C ATOM 385 NH1 ARG A 23 26.343 -15.706 21.543 1.00 0.00 N ATOM 386 NH2 ARG A 23 26.674 -14.373 19.746 1.00 0.00 N ATOM 0 H ARG A 23 25.326 -7.390 21.079 1.00 0.00 H new ATOM 0 HA ARG A 23 24.367 -10.079 21.981 1.00 0.00 H new ATOM 0 HB2 ARG A 23 26.651 -9.598 20.717 1.00 0.00 H new ATOM 0 HB3 ARG A 23 27.183 -8.955 22.258 1.00 0.00 H new ATOM 0 HG2 ARG A 23 27.791 -11.183 22.607 1.00 0.00 H new ATOM 0 HG3 ARG A 23 26.138 -11.288 23.178 1.00 0.00 H new ATOM 0 HD2 ARG A 23 25.503 -11.823 20.693 1.00 0.00 H new ATOM 0 HD3 ARG A 23 27.217 -12.083 20.437 1.00 0.00 H new ATOM 0 HE ARG A 23 26.132 -13.567 22.781 1.00 0.00 H new ATOM 0 HH11 ARG A 23 26.164 -15.815 22.541 1.00 0.00 H new ATOM 0 HH12 ARG A 23 26.444 -16.530 20.950 1.00 0.00 H new ATOM 0 HH21 ARG A 23 26.754 -13.440 19.341 1.00 0.00 H new ATOM 0 HH22 ARG A 23 26.775 -15.197 19.153 1.00 0.00 H new ATOM 400 N ARG A 24 24.068 -7.858 23.882 1.00 0.00 N ATOM 401 CA ARG A 24 23.968 -7.374 25.288 1.00 0.00 C ATOM 402 C ARG A 24 23.700 -8.577 26.195 1.00 0.00 C ATOM 403 O ARG A 24 22.572 -8.885 26.525 1.00 0.00 O ATOM 404 CB ARG A 24 22.818 -6.360 25.406 1.00 0.00 C ATOM 405 CG ARG A 24 23.314 -4.961 25.024 1.00 0.00 C ATOM 406 CD ARG A 24 22.116 -4.042 24.774 1.00 0.00 C ATOM 407 NE ARG A 24 21.511 -4.361 23.450 1.00 0.00 N ATOM 408 CZ ARG A 24 20.556 -3.611 22.972 1.00 0.00 C ATOM 409 NH1 ARG A 24 20.026 -3.889 21.812 1.00 0.00 N ATOM 410 NH2 ARG A 24 20.130 -2.583 23.653 1.00 0.00 N ATOM 0 H ARG A 24 23.403 -7.444 23.228 1.00 0.00 H new ATOM 0 HA ARG A 24 24.896 -6.885 25.585 1.00 0.00 H new ATOM 0 HB2 ARG A 24 21.995 -6.654 24.755 1.00 0.00 H new ATOM 0 HB3 ARG A 24 22.431 -6.352 26.425 1.00 0.00 H new ATOM 0 HG2 ARG A 24 23.937 -4.555 25.821 1.00 0.00 H new ATOM 0 HG3 ARG A 24 23.936 -5.016 24.130 1.00 0.00 H new ATOM 0 HD2 ARG A 24 21.376 -4.169 25.564 1.00 0.00 H new ATOM 0 HD3 ARG A 24 22.433 -2.999 24.799 1.00 0.00 H new ATOM 0 HE ARG A 24 21.843 -5.165 22.918 1.00 0.00 H new ATOM 0 HH11 ARG A 24 20.358 -4.693 21.279 1.00 0.00 H new ATOM 0 HH12 ARG A 24 19.280 -3.303 21.439 1.00 0.00 H new ATOM 0 HH21 ARG A 24 20.543 -2.365 24.560 1.00 0.00 H new ATOM 0 HH22 ARG A 24 19.384 -1.997 23.279 1.00 0.00 H new ATOM 424 N ARG A 25 24.736 -9.261 26.587 1.00 0.00 N ATOM 425 CA ARG A 25 24.564 -10.453 27.461 1.00 0.00 C ATOM 426 C ARG A 25 23.870 -10.039 28.760 1.00 0.00 C ATOM 427 O ARG A 25 24.017 -8.891 29.148 1.00 0.00 O ATOM 428 CB ARG A 25 25.939 -11.043 27.783 1.00 0.00 C ATOM 429 CG ARG A 25 26.786 -9.999 28.517 1.00 0.00 C ATOM 430 CD ARG A 25 28.258 -10.420 28.497 1.00 0.00 C ATOM 431 NE ARG A 25 29.003 -9.664 29.543 1.00 0.00 N ATOM 432 CZ ARG A 25 30.306 -9.729 29.596 1.00 0.00 C ATOM 433 NH1 ARG A 25 30.954 -9.073 30.518 1.00 0.00 N ATOM 434 NH2 ARG A 25 30.959 -10.451 28.726 1.00 0.00 N ATOM 435 OXT ARG A 25 23.202 -10.876 29.345 1.00 0.00 O ATOM 0 H ARG A 25 25.701 -9.044 26.338 1.00 0.00 H new ATOM 0 HA ARG A 25 23.956 -11.198 26.948 1.00 0.00 H new ATOM 0 HB2 ARG A 25 25.828 -11.935 28.400 1.00 0.00 H new ATOM 0 HB3 ARG A 25 26.438 -11.351 26.864 1.00 0.00 H new ATOM 0 HG2 ARG A 25 26.670 -9.024 28.043 1.00 0.00 H new ATOM 0 HG3 ARG A 25 26.442 -9.896 29.546 1.00 0.00 H new ATOM 0 HD2 ARG A 25 28.344 -11.492 28.677 1.00 0.00 H new ATOM 0 HD3 ARG A 25 28.690 -10.226 27.515 1.00 0.00 H new ATOM 0 HE ARG A 25 28.494 -9.095 30.219 1.00 0.00 H new ATOM 0 HH11 ARG A 25 30.443 -8.509 31.197 1.00 0.00 H new ATOM 0 HH12 ARG A 25 31.972 -9.123 30.560 1.00 0.00 H new ATOM 0 HH21 ARG A 25 30.451 -10.964 28.005 1.00 0.00 H new ATOM 0 HH22 ARG A 25 31.977 -10.502 28.767 1.00 0.00 H new TER 449 ARG A 25