USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 257 hydrogens (2 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 6 HIS : no HE2:sc= -10.9! C(o=-19!,f=-24!) USER MOD Set 1.2: A 7 ASN :FLIP amide:sc= -7.63! C(o=-20!,f=-19!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=-0.076) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 147:sc= -0.308 (180deg=-1.51!) USER MOD Single : A 28 SER OG : rot -43:sc= -0.722! USER MOD Single : A 32 SER OG : rot -143:sc= 0.972 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.209 -8.148 8.208 1.00 0.00 N ATOM 2 CA GLY A 1 8.436 -8.724 9.344 1.00 0.00 C ATOM 3 C GLY A 1 6.941 -8.588 9.061 1.00 0.00 C ATOM 4 O GLY A 1 6.245 -7.820 9.694 1.00 0.00 O ATOM 0 H1 GLY A 1 10.227 -8.240 8.399 1.00 0.00 H new ATOM 0 H2 GLY A 1 8.973 -8.659 7.333 1.00 0.00 H new ATOM 0 H3 GLY A 1 8.967 -7.143 8.098 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.697 -9.773 9.481 1.00 0.00 H new ATOM 0 HA3 GLY A 1 8.690 -8.208 10.270 1.00 0.00 H new ATOM 9 N GLY A 2 6.442 -9.325 8.108 1.00 0.00 N ATOM 10 CA GLY A 2 4.995 -9.233 7.781 1.00 0.00 C ATOM 11 C GLY A 2 4.748 -7.969 6.960 1.00 0.00 C ATOM 12 O GLY A 2 3.664 -7.750 6.455 1.00 0.00 O ATOM 0 H GLY A 2 6.975 -9.986 7.543 1.00 0.00 H new ATOM 0 HA2 GLY A 2 4.679 -10.113 7.221 1.00 0.00 H new ATOM 0 HA3 GLY A 2 4.403 -9.209 8.696 1.00 0.00 H new ATOM 16 N CYS A 3 5.746 -7.135 6.811 1.00 0.00 N ATOM 17 CA CYS A 3 5.552 -5.895 6.007 1.00 0.00 C ATOM 18 C CYS A 3 4.255 -5.224 6.421 1.00 0.00 C ATOM 19 O CYS A 3 3.868 -5.228 7.573 1.00 0.00 O ATOM 20 CB CYS A 3 5.474 -6.277 4.532 1.00 0.00 C ATOM 21 SG CYS A 3 6.936 -7.233 4.078 1.00 0.00 S ATOM 0 H CYS A 3 6.677 -7.259 7.208 1.00 0.00 H new ATOM 0 HA CYS A 3 6.383 -5.209 6.173 1.00 0.00 H new ATOM 0 HB2 CYS A 3 4.573 -6.860 4.344 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.408 -5.380 3.916 1.00 0.00 H new ATOM 26 N LEU A 4 3.589 -4.652 5.478 1.00 0.00 N ATOM 27 CA LEU A 4 2.313 -3.970 5.768 1.00 0.00 C ATOM 28 C LEU A 4 1.180 -5.007 5.679 1.00 0.00 C ATOM 29 O LEU A 4 0.936 -5.575 4.637 1.00 0.00 O ATOM 30 CB LEU A 4 2.069 -2.866 4.717 1.00 0.00 C ATOM 31 CG LEU A 4 2.282 -1.422 5.271 1.00 0.00 C ATOM 32 CD1 LEU A 4 2.912 -1.403 6.671 1.00 0.00 C ATOM 33 CD2 LEU A 4 3.192 -0.627 4.319 1.00 0.00 C ATOM 0 H LEU A 4 3.878 -4.626 4.500 1.00 0.00 H new ATOM 0 HA LEU A 4 2.345 -3.523 6.761 1.00 0.00 H new ATOM 0 HB2 LEU A 4 2.739 -3.025 3.872 1.00 0.00 H new ATOM 0 HB3 LEU A 4 1.051 -2.955 4.338 1.00 0.00 H new ATOM 0 HG LEU A 4 1.293 -0.970 5.342 1.00 0.00 H new ATOM 0 HD11 LEU A 4 3.035 -0.371 7.001 1.00 0.00 H new ATOM 0 HD12 LEU A 4 2.264 -1.933 7.369 1.00 0.00 H new ATOM 0 HD13 LEU A 4 3.886 -1.892 6.638 1.00 0.00 H new ATOM 0 HD21 LEU A 4 3.337 0.380 4.711 1.00 0.00 H new ATOM 0 HD22 LEU A 4 4.157 -1.127 4.236 1.00 0.00 H new ATOM 0 HD23 LEU A 4 2.727 -0.570 3.335 1.00 0.00 H new ATOM 45 N PRO A 5 0.495 -5.249 6.764 1.00 0.00 N ATOM 46 CA PRO A 5 -0.634 -6.232 6.813 1.00 0.00 C ATOM 47 C PRO A 5 -1.746 -5.900 5.809 1.00 0.00 C ATOM 48 O PRO A 5 -1.979 -4.757 5.474 1.00 0.00 O ATOM 49 CB PRO A 5 -1.169 -6.107 8.246 1.00 0.00 C ATOM 50 CG PRO A 5 -0.045 -5.529 9.035 1.00 0.00 C ATOM 51 CD PRO A 5 0.720 -4.626 8.073 1.00 0.00 C ATOM 0 HA PRO A 5 -0.298 -7.236 6.553 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -2.048 -5.463 8.283 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -1.468 -7.078 8.640 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -0.418 -4.963 9.889 1.00 0.00 H new ATOM 0 HG3 PRO A 5 0.600 -6.314 9.430 1.00 0.00 H new ATOM 0 HD2 PRO A 5 0.346 -3.603 8.100 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.781 -4.584 8.320 1.00 0.00 H new ATOM 59 N HIS A 6 -2.423 -6.901 5.321 1.00 0.00 N ATOM 60 CA HIS A 6 -3.521 -6.672 4.336 1.00 0.00 C ATOM 61 C HIS A 6 -4.512 -5.622 4.865 1.00 0.00 C ATOM 62 O HIS A 6 -4.619 -5.403 6.055 1.00 0.00 O ATOM 63 CB HIS A 6 -4.257 -7.994 4.118 1.00 0.00 C ATOM 64 CG HIS A 6 -5.303 -7.825 3.054 1.00 0.00 C ATOM 65 ND1 HIS A 6 -6.652 -8.033 3.305 1.00 0.00 N ATOM 66 CD2 HIS A 6 -5.218 -7.471 1.730 1.00 0.00 C ATOM 67 CE1 HIS A 6 -7.318 -7.810 2.157 1.00 0.00 C ATOM 68 NE2 HIS A 6 -6.490 -7.465 1.170 1.00 0.00 N ATOM 0 H HIS A 6 -2.262 -7.879 5.564 1.00 0.00 H new ATOM 0 HA HIS A 6 -3.097 -6.308 3.400 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -3.550 -8.770 3.826 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -4.721 -8.320 5.049 1.00 0.00 H new ATOM 0 HD1 HIS A 6 -7.064 -8.305 4.197 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -4.304 -7.234 1.205 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -8.389 -7.899 2.049 1.00 0.00 H new ATOM 76 N ASN A 7 -5.255 -4.987 3.983 1.00 0.00 N ATOM 77 CA ASN A 7 -6.264 -3.974 4.423 1.00 0.00 C ATOM 78 C ASN A 7 -5.611 -2.828 5.207 1.00 0.00 C ATOM 79 O ASN A 7 -6.296 -1.985 5.751 1.00 0.00 O ATOM 80 CB ASN A 7 -7.301 -4.665 5.316 1.00 0.00 C ATOM 81 CG ASN A 7 -7.905 -5.856 4.568 1.00 0.00 C ATOM 82 OD1 ASN A 7 -7.951 -7.021 5.155 1.00 0.00 O flip ATOM 83 ND2 ASN A 7 -8.339 -5.724 3.440 1.00 0.00 N flip ATOM 0 H ASN A 7 -5.203 -5.130 2.974 1.00 0.00 H new ATOM 0 HA ASN A 7 -6.734 -3.551 3.535 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -6.833 -5.002 6.241 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -8.085 -3.960 5.593 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -8.302 -4.813 2.983 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -8.740 -6.524 2.951 1.00 0.00 H new ATOM 90 N ARG A 8 -4.307 -2.766 5.271 1.00 0.00 N ATOM 91 CA ARG A 8 -3.663 -1.642 6.023 1.00 0.00 C ATOM 92 C ARG A 8 -3.263 -0.548 5.032 1.00 0.00 C ATOM 93 O ARG A 8 -3.005 -0.812 3.874 1.00 0.00 O ATOM 94 CB ARG A 8 -2.426 -2.149 6.783 1.00 0.00 C ATOM 95 CG ARG A 8 -2.361 -1.489 8.172 1.00 0.00 C ATOM 96 CD ARG A 8 -1.225 -2.100 8.980 1.00 0.00 C ATOM 97 NE ARG A 8 -1.351 -1.723 10.419 1.00 0.00 N ATOM 98 CZ ARG A 8 -0.520 -0.877 10.969 1.00 0.00 C ATOM 99 NH1 ARG A 8 0.366 -0.248 10.245 1.00 0.00 N ATOM 100 NH2 ARG A 8 -0.593 -0.649 12.249 1.00 0.00 N ATOM 0 H ARG A 8 -3.665 -3.433 4.843 1.00 0.00 H new ATOM 0 HA ARG A 8 -4.368 -1.238 6.750 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -2.471 -3.233 6.887 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -1.522 -1.920 6.219 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -2.209 -0.415 8.068 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -3.307 -1.627 8.695 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -1.240 -3.185 8.879 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -0.267 -1.757 8.590 1.00 0.00 H new ATOM 0 HE ARG A 8 -2.097 -2.132 10.982 1.00 0.00 H new ATOM 0 HH11 ARG A 8 0.415 -0.415 9.240 1.00 0.00 H new ATOM 0 HH12 ARG A 8 1.010 0.410 10.685 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -1.294 -1.129 12.813 1.00 0.00 H new ATOM 0 HH22 ARG A 8 0.051 0.009 12.687 1.00 0.00 H new ATOM 114 N PHE A 9 -3.210 0.675 5.477 1.00 0.00 N ATOM 115 CA PHE A 9 -2.830 1.786 4.559 1.00 0.00 C ATOM 116 C PHE A 9 -1.375 1.610 4.126 1.00 0.00 C ATOM 117 O PHE A 9 -0.551 1.115 4.867 1.00 0.00 O ATOM 118 CB PHE A 9 -3.005 3.137 5.270 1.00 0.00 C ATOM 119 CG PHE A 9 -4.408 3.656 5.036 1.00 0.00 C ATOM 120 CD1 PHE A 9 -4.684 4.420 3.894 1.00 0.00 C ATOM 121 CD2 PHE A 9 -5.426 3.382 5.957 1.00 0.00 C ATOM 122 CE1 PHE A 9 -5.979 4.908 3.673 1.00 0.00 C ATOM 123 CE2 PHE A 9 -6.721 3.871 5.734 1.00 0.00 C ATOM 124 CZ PHE A 9 -6.996 4.634 4.593 1.00 0.00 C ATOM 0 H PHE A 9 -3.413 0.955 6.437 1.00 0.00 H new ATOM 0 HA PHE A 9 -3.475 1.765 3.680 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.822 3.023 6.338 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.274 3.854 4.896 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -3.898 4.633 3.184 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -5.214 2.795 6.838 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -6.192 5.496 2.792 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -7.507 3.659 6.443 1.00 0.00 H new ATOM 0 HZ PHE A 9 -7.994 5.011 4.423 1.00 0.00 H new ATOM 134 N CYS A 10 -1.062 1.998 2.919 1.00 0.00 N ATOM 135 CA CYS A 10 0.332 1.842 2.418 1.00 0.00 C ATOM 136 C CYS A 10 0.700 3.052 1.559 1.00 0.00 C ATOM 137 O CYS A 10 -0.155 3.725 1.018 1.00 0.00 O ATOM 138 CB CYS A 10 0.417 0.560 1.571 1.00 0.00 C ATOM 139 SG CYS A 10 1.091 0.931 -0.071 1.00 0.00 S ATOM 0 H CYS A 10 -1.715 2.418 2.257 1.00 0.00 H new ATOM 0 HA CYS A 10 1.024 1.774 3.257 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.048 -0.174 2.073 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.573 0.115 1.473 1.00 0.00 H new ATOM 144 N ASN A 11 1.968 3.322 1.419 1.00 0.00 N ATOM 145 CA ASN A 11 2.400 4.476 0.581 1.00 0.00 C ATOM 146 C ASN A 11 2.740 3.961 -0.813 1.00 0.00 C ATOM 147 O ASN A 11 1.879 3.792 -1.653 1.00 0.00 O ATOM 148 CB ASN A 11 3.639 5.129 1.206 1.00 0.00 C ATOM 149 CG ASN A 11 3.257 5.775 2.541 1.00 0.00 C ATOM 150 OD1 ASN A 11 3.143 5.100 3.545 1.00 0.00 O ATOM 151 ND2 ASN A 11 3.060 7.065 2.594 1.00 0.00 N ATOM 0 H ASN A 11 2.726 2.792 1.850 1.00 0.00 H new ATOM 0 HA ASN A 11 1.602 5.216 0.521 1.00 0.00 H new ATOM 0 HB2 ASN A 11 4.418 4.382 1.361 1.00 0.00 H new ATOM 0 HB3 ASN A 11 4.047 5.880 0.530 1.00 0.00 H new ATOM 0 HD21 ASN A 11 2.810 7.507 3.479 1.00 0.00 H new ATOM 0 HD22 ASN A 11 3.156 7.631 1.751 1.00 0.00 H new ATOM 158 N ALA A 12 3.988 3.699 -1.049 1.00 0.00 N ATOM 159 CA ALA A 12 4.425 3.175 -2.376 1.00 0.00 C ATOM 160 C ALA A 12 5.921 3.436 -2.538 1.00 0.00 C ATOM 161 O ALA A 12 6.660 2.604 -3.022 1.00 0.00 O ATOM 162 CB ALA A 12 3.658 3.880 -3.502 1.00 0.00 C ATOM 0 H ALA A 12 4.740 3.826 -0.372 1.00 0.00 H new ATOM 0 HA ALA A 12 4.222 2.105 -2.430 1.00 0.00 H new ATOM 0 HB1 ALA A 12 3.986 3.489 -4.465 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.590 3.701 -3.382 1.00 0.00 H new ATOM 0 HB3 ALA A 12 3.853 4.952 -3.460 1.00 0.00 H new ATOM 168 N LEU A 13 6.366 4.593 -2.135 1.00 0.00 N ATOM 169 CA LEU A 13 7.811 4.929 -2.260 1.00 0.00 C ATOM 170 C LEU A 13 8.256 5.722 -1.027 1.00 0.00 C ATOM 171 O LEU A 13 9.348 6.249 -0.971 1.00 0.00 O ATOM 172 CB LEU A 13 8.011 5.753 -3.535 1.00 0.00 C ATOM 173 CG LEU A 13 9.473 6.201 -3.668 1.00 0.00 C ATOM 174 CD1 LEU A 13 10.403 4.987 -3.558 1.00 0.00 C ATOM 175 CD2 LEU A 13 9.676 6.872 -5.037 1.00 0.00 C ATOM 0 H LEU A 13 5.787 5.324 -1.722 1.00 0.00 H new ATOM 0 HA LEU A 13 8.412 4.022 -2.321 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.726 5.161 -4.405 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.358 6.626 -3.516 1.00 0.00 H new ATOM 0 HG LEU A 13 9.706 6.907 -2.871 1.00 0.00 H new ATOM 0 HD11 LEU A 13 11.439 5.312 -3.653 1.00 0.00 H new ATOM 0 HD12 LEU A 13 10.261 4.507 -2.590 1.00 0.00 H new ATOM 0 HD13 LEU A 13 10.171 4.278 -4.352 1.00 0.00 H new ATOM 0 HD21 LEU A 13 10.713 7.192 -5.135 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.439 6.162 -5.829 1.00 0.00 H new ATOM 0 HD23 LEU A 13 9.020 7.739 -5.118 1.00 0.00 H new ATOM 187 N SER A 14 7.416 5.804 -0.031 1.00 0.00 N ATOM 188 CA SER A 14 7.784 6.558 1.203 1.00 0.00 C ATOM 189 C SER A 14 7.420 5.726 2.430 1.00 0.00 C ATOM 190 O SER A 14 6.545 6.073 3.198 1.00 0.00 O ATOM 191 CB SER A 14 7.024 7.883 1.233 1.00 0.00 C ATOM 192 OG SER A 14 7.500 8.672 2.314 1.00 0.00 O ATOM 0 H SER A 14 6.488 5.380 -0.018 1.00 0.00 H new ATOM 0 HA SER A 14 8.856 6.758 1.207 1.00 0.00 H new ATOM 0 HB2 SER A 14 7.160 8.415 0.292 1.00 0.00 H new ATOM 0 HB3 SER A 14 5.955 7.700 1.344 1.00 0.00 H new ATOM 0 HG SER A 14 7.016 9.524 2.335 1.00 0.00 H new ATOM 198 N GLY A 15 8.094 4.624 2.613 1.00 0.00 N ATOM 199 CA GLY A 15 7.815 3.743 3.775 1.00 0.00 C ATOM 200 C GLY A 15 7.743 2.299 3.283 1.00 0.00 C ATOM 201 O GLY A 15 7.799 2.038 2.098 1.00 0.00 O ATOM 0 H GLY A 15 8.836 4.295 1.996 1.00 0.00 H new ATOM 0 HA2 GLY A 15 8.597 3.848 4.527 1.00 0.00 H new ATOM 0 HA3 GLY A 15 6.876 4.028 4.250 1.00 0.00 H new ATOM 205 N PRO A 16 7.613 1.369 4.183 1.00 0.00 N ATOM 206 CA PRO A 16 7.524 -0.076 3.840 1.00 0.00 C ATOM 207 C PRO A 16 6.397 -0.386 2.862 1.00 0.00 C ATOM 208 O PRO A 16 5.440 0.352 2.725 1.00 0.00 O ATOM 209 CB PRO A 16 7.249 -0.772 5.171 1.00 0.00 C ATOM 210 CG PRO A 16 7.700 0.182 6.217 1.00 0.00 C ATOM 211 CD PRO A 16 7.546 1.589 5.632 1.00 0.00 C ATOM 0 HA PRO A 16 8.439 -0.408 3.350 1.00 0.00 H new ATOM 0 HB2 PRO A 16 6.190 -1.004 5.281 1.00 0.00 H new ATOM 0 HB3 PRO A 16 7.791 -1.715 5.240 1.00 0.00 H new ATOM 0 HG2 PRO A 16 7.103 0.073 7.122 1.00 0.00 H new ATOM 0 HG3 PRO A 16 8.737 -0.010 6.494 1.00 0.00 H new ATOM 0 HD2 PRO A 16 6.600 2.044 5.925 1.00 0.00 H new ATOM 0 HD3 PRO A 16 8.339 2.254 5.974 1.00 0.00 H new ATOM 219 N ARG A 17 6.518 -1.492 2.201 1.00 0.00 N ATOM 220 CA ARG A 17 5.496 -1.933 1.228 1.00 0.00 C ATOM 221 C ARG A 17 4.888 -3.234 1.736 1.00 0.00 C ATOM 222 O ARG A 17 5.356 -3.795 2.700 1.00 0.00 O ATOM 223 CB ARG A 17 6.142 -2.154 -0.142 1.00 0.00 C ATOM 224 CG ARG A 17 7.339 -3.097 0.000 1.00 0.00 C ATOM 225 CD ARG A 17 7.950 -3.358 -1.378 1.00 0.00 C ATOM 226 NE ARG A 17 7.002 -4.170 -2.192 1.00 0.00 N ATOM 227 CZ ARG A 17 7.270 -4.433 -3.441 1.00 0.00 C ATOM 228 NH1 ARG A 17 8.361 -3.969 -3.988 1.00 0.00 N ATOM 229 NH2 ARG A 17 6.445 -5.161 -4.143 1.00 0.00 N ATOM 0 H ARG A 17 7.309 -2.129 2.298 1.00 0.00 H new ATOM 0 HA ARG A 17 4.721 -1.173 1.123 1.00 0.00 H new ATOM 0 HB2 ARG A 17 5.414 -2.576 -0.835 1.00 0.00 H new ATOM 0 HB3 ARG A 17 6.465 -1.201 -0.561 1.00 0.00 H new ATOM 0 HG2 ARG A 17 8.085 -2.658 0.663 1.00 0.00 H new ATOM 0 HG3 ARG A 17 7.023 -4.037 0.453 1.00 0.00 H new ATOM 0 HD2 ARG A 17 8.161 -2.414 -1.880 1.00 0.00 H new ATOM 0 HD3 ARG A 17 8.900 -3.883 -1.274 1.00 0.00 H new ATOM 0 HE ARG A 17 6.142 -4.521 -1.771 1.00 0.00 H new ATOM 0 HH11 ARG A 17 9.005 -3.400 -3.438 1.00 0.00 H new ATOM 0 HH12 ARG A 17 8.569 -4.175 -4.965 1.00 0.00 H new ATOM 0 HH21 ARG A 17 5.593 -5.523 -3.715 1.00 0.00 H new ATOM 0 HH22 ARG A 17 6.652 -5.368 -5.120 1.00 0.00 H new ATOM 243 N CYS A 18 3.847 -3.719 1.121 1.00 0.00 N ATOM 244 CA CYS A 18 3.236 -4.980 1.623 1.00 0.00 C ATOM 245 C CYS A 18 4.185 -6.157 1.406 1.00 0.00 C ATOM 246 O CYS A 18 5.029 -6.136 0.531 1.00 0.00 O ATOM 247 CB CYS A 18 1.913 -5.252 0.913 1.00 0.00 C ATOM 248 SG CYS A 18 0.593 -5.283 2.152 1.00 0.00 S ATOM 0 H CYS A 18 3.398 -3.304 0.304 1.00 0.00 H new ATOM 0 HA CYS A 18 3.050 -4.865 2.691 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.716 -4.480 0.169 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.956 -6.203 0.382 1.00 0.00 H new ATOM 253 N CYS A 19 4.049 -7.186 2.198 1.00 0.00 N ATOM 254 CA CYS A 19 4.935 -8.363 2.039 1.00 0.00 C ATOM 255 C CYS A 19 4.485 -9.159 0.825 1.00 0.00 C ATOM 256 O CYS A 19 3.617 -8.755 0.069 1.00 0.00 O ATOM 257 CB CYS A 19 4.839 -9.275 3.268 1.00 0.00 C ATOM 258 SG CYS A 19 6.333 -9.145 4.288 1.00 0.00 S ATOM 0 H CYS A 19 3.361 -7.258 2.947 1.00 0.00 H new ATOM 0 HA CYS A 19 5.961 -8.015 1.921 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.965 -9.004 3.860 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.700 -10.308 2.949 1.00 0.00 H new ATOM 263 N SER A 20 5.055 -10.305 0.658 1.00 0.00 N ATOM 264 CA SER A 20 4.665 -11.162 -0.484 1.00 0.00 C ATOM 265 C SER A 20 3.282 -11.734 -0.210 1.00 0.00 C ATOM 266 O SER A 20 3.007 -12.235 0.863 1.00 0.00 O ATOM 267 CB SER A 20 5.674 -12.298 -0.647 1.00 0.00 C ATOM 268 OG SER A 20 5.357 -13.046 -1.815 1.00 0.00 O ATOM 0 H SER A 20 5.779 -10.691 1.265 1.00 0.00 H new ATOM 0 HA SER A 20 4.649 -10.575 -1.402 1.00 0.00 H new ATOM 0 HB2 SER A 20 6.684 -11.895 -0.723 1.00 0.00 H new ATOM 0 HB3 SER A 20 5.654 -12.945 0.230 1.00 0.00 H new ATOM 0 HG SER A 20 6.004 -13.774 -1.923 1.00 0.00 H new ATOM 274 N GLY A 21 2.407 -11.660 -1.169 1.00 0.00 N ATOM 275 CA GLY A 21 1.034 -12.189 -0.969 1.00 0.00 C ATOM 276 C GLY A 21 0.044 -11.028 -0.850 1.00 0.00 C ATOM 277 O GLY A 21 -1.151 -11.229 -0.950 1.00 0.00 O ATOM 0 H GLY A 21 2.585 -11.254 -2.088 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.757 -12.831 -1.805 1.00 0.00 H new ATOM 0 HA3 GLY A 21 0.998 -12.803 -0.069 1.00 0.00 H new ATOM 281 N LEU A 22 0.503 -9.810 -0.640 1.00 0.00 N ATOM 282 CA LEU A 22 -0.469 -8.685 -0.530 1.00 0.00 C ATOM 283 C LEU A 22 -0.136 -7.656 -1.610 1.00 0.00 C ATOM 284 O LEU A 22 0.843 -7.788 -2.318 1.00 0.00 O ATOM 285 CB LEU A 22 -0.384 -8.038 0.853 1.00 0.00 C ATOM 286 CG LEU A 22 0.296 -8.997 1.841 1.00 0.00 C ATOM 287 CD1 LEU A 22 0.634 -8.239 3.129 1.00 0.00 C ATOM 288 CD2 LEU A 22 -0.642 -10.175 2.159 1.00 0.00 C ATOM 0 H LEU A 22 1.486 -9.557 -0.543 1.00 0.00 H new ATOM 0 HA LEU A 22 -1.484 -9.060 -0.666 1.00 0.00 H new ATOM 0 HB2 LEU A 22 0.178 -7.106 0.793 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -1.383 -7.786 1.208 1.00 0.00 H new ATOM 0 HG LEU A 22 1.212 -9.387 1.396 1.00 0.00 H new ATOM 0 HD11 LEU A 22 1.117 -8.916 3.834 1.00 0.00 H new ATOM 0 HD12 LEU A 22 1.308 -7.413 2.899 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.282 -7.848 3.572 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -0.153 -10.851 2.860 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -1.563 -9.797 2.602 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -0.875 -10.713 1.240 1.00 0.00 H new ATOM 300 N LYS A 23 -0.941 -6.643 -1.759 1.00 0.00 N ATOM 301 CA LYS A 23 -0.658 -5.629 -2.812 1.00 0.00 C ATOM 302 C LYS A 23 -1.214 -4.276 -2.386 1.00 0.00 C ATOM 303 O LYS A 23 -2.198 -4.198 -1.690 1.00 0.00 O ATOM 304 CB LYS A 23 -1.312 -6.078 -4.114 1.00 0.00 C ATOM 305 CG LYS A 23 -0.251 -6.404 -5.189 1.00 0.00 C ATOM 306 CD LYS A 23 -0.163 -5.261 -6.226 1.00 0.00 C ATOM 307 CE LYS A 23 -0.100 -5.840 -7.647 1.00 0.00 C ATOM 308 NZ LYS A 23 -0.528 -4.796 -8.620 1.00 0.00 N ATOM 0 H LYS A 23 -1.778 -6.473 -1.201 1.00 0.00 H new ATOM 0 HA LYS A 23 0.418 -5.533 -2.957 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -1.929 -6.958 -3.930 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -1.975 -5.294 -4.480 1.00 0.00 H new ATOM 0 HG2 LYS A 23 0.721 -6.551 -4.717 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -0.506 -7.338 -5.689 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -1.029 -4.605 -6.130 1.00 0.00 H new ATOM 0 HD3 LYS A 23 0.721 -4.652 -6.034 1.00 0.00 H new ATOM 0 HE2 LYS A 23 0.913 -6.171 -7.873 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -0.746 -6.714 -7.725 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -0.487 -5.183 -9.585 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -1.502 -4.501 -8.406 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 0.106 -3.975 -8.549 1.00 0.00 H new ATOM 322 N CYS A 24 -0.598 -3.209 -2.798 1.00 0.00 N ATOM 323 CA CYS A 24 -1.110 -1.866 -2.402 1.00 0.00 C ATOM 324 C CYS A 24 -2.078 -1.322 -3.463 1.00 0.00 C ATOM 325 O CYS A 24 -1.682 -0.908 -4.534 1.00 0.00 O ATOM 326 CB CYS A 24 0.072 -0.908 -2.243 1.00 0.00 C ATOM 327 SG CYS A 24 -0.446 0.565 -1.329 1.00 0.00 S ATOM 0 H CYS A 24 0.234 -3.204 -3.389 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.648 -1.954 -1.458 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.886 -1.406 -1.716 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.454 -0.623 -3.223 1.00 0.00 H new ATOM 332 N LYS A 25 -3.349 -1.307 -3.150 1.00 0.00 N ATOM 333 CA LYS A 25 -4.365 -0.778 -4.098 1.00 0.00 C ATOM 334 C LYS A 25 -4.572 0.713 -3.833 1.00 0.00 C ATOM 335 O LYS A 25 -4.617 1.145 -2.700 1.00 0.00 O ATOM 336 CB LYS A 25 -5.690 -1.506 -3.852 1.00 0.00 C ATOM 337 CG LYS A 25 -5.873 -2.665 -4.845 1.00 0.00 C ATOM 338 CD LYS A 25 -6.479 -2.141 -6.158 1.00 0.00 C ATOM 339 CE LYS A 25 -7.256 -3.265 -6.847 1.00 0.00 C ATOM 340 NZ LYS A 25 -8.352 -3.730 -5.949 1.00 0.00 N ATOM 0 H LYS A 25 -3.727 -1.644 -2.265 1.00 0.00 H new ATOM 0 HA LYS A 25 -4.030 -0.931 -5.124 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -5.715 -1.889 -2.832 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -6.518 -0.804 -3.950 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -4.912 -3.141 -5.042 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -6.523 -3.426 -4.413 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -7.141 -1.299 -5.955 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.690 -1.775 -6.814 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -7.670 -2.911 -7.791 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -6.588 -4.093 -7.083 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -9.167 -4.028 -6.522 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -8.017 -4.533 -5.379 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -8.637 -2.954 -5.319 1.00 0.00 H new ATOM 354 N GLU A 26 -4.717 1.503 -4.859 1.00 0.00 N ATOM 355 CA GLU A 26 -4.943 2.947 -4.651 1.00 0.00 C ATOM 356 C GLU A 26 -6.448 3.228 -4.654 1.00 0.00 C ATOM 357 O GLU A 26 -7.124 3.030 -5.646 1.00 0.00 O ATOM 358 CB GLU A 26 -4.261 3.746 -5.770 1.00 0.00 C ATOM 359 CG GLU A 26 -2.821 4.083 -5.366 1.00 0.00 C ATOM 360 CD GLU A 26 -1.970 2.813 -5.386 1.00 0.00 C ATOM 361 OE1 GLU A 26 -2.409 1.837 -5.974 1.00 0.00 O ATOM 362 OE2 GLU A 26 -0.894 2.837 -4.812 1.00 0.00 O ATOM 0 H GLU A 26 -4.688 1.204 -5.834 1.00 0.00 H new ATOM 0 HA GLU A 26 -4.519 3.248 -3.693 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -4.263 3.169 -6.694 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -4.817 4.663 -5.965 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -2.405 4.822 -6.050 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -2.807 4.526 -4.370 1.00 0.00 H new ATOM 369 N LEU A 27 -6.975 3.701 -3.555 1.00 0.00 N ATOM 370 CA LEU A 27 -8.423 4.014 -3.484 1.00 0.00 C ATOM 371 C LEU A 27 -8.626 5.481 -3.851 1.00 0.00 C ATOM 372 O LEU A 27 -9.730 5.944 -4.051 1.00 0.00 O ATOM 373 CB LEU A 27 -8.891 3.767 -2.059 1.00 0.00 C ATOM 374 CG LEU A 27 -9.378 2.322 -1.887 1.00 0.00 C ATOM 375 CD1 LEU A 27 -9.648 2.047 -0.397 1.00 0.00 C ATOM 376 CD2 LEU A 27 -10.672 2.111 -2.695 1.00 0.00 C ATOM 0 H LEU A 27 -6.454 3.884 -2.697 1.00 0.00 H new ATOM 0 HA LEU A 27 -8.992 3.390 -4.173 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -8.075 3.965 -1.364 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -9.696 4.459 -1.811 1.00 0.00 H new ATOM 0 HG LEU A 27 -8.613 1.636 -2.250 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -9.994 1.021 -0.273 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -8.729 2.191 0.172 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -10.412 2.734 -0.033 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -11.015 1.084 -2.571 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -11.440 2.796 -2.337 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -10.478 2.303 -3.750 1.00 0.00 H new ATOM 388 N SER A 28 -7.545 6.200 -3.962 1.00 0.00 N ATOM 389 CA SER A 28 -7.606 7.640 -4.336 1.00 0.00 C ATOM 390 C SER A 28 -6.174 8.122 -4.541 1.00 0.00 C ATOM 391 O SER A 28 -5.239 7.350 -4.469 1.00 0.00 O ATOM 392 CB SER A 28 -8.274 8.460 -3.225 1.00 0.00 C ATOM 393 OG SER A 28 -9.342 7.716 -2.659 1.00 0.00 O ATOM 0 H SER A 28 -6.602 5.843 -3.806 1.00 0.00 H new ATOM 0 HA SER A 28 -8.195 7.766 -5.245 1.00 0.00 H new ATOM 0 HB2 SER A 28 -7.544 8.710 -2.455 1.00 0.00 H new ATOM 0 HB3 SER A 28 -8.647 9.401 -3.628 1.00 0.00 H new ATOM 0 HG SER A 28 -9.851 7.279 -3.373 1.00 0.00 H new ATOM 399 N ILE A 29 -5.977 9.382 -4.783 1.00 0.00 N ATOM 400 CA ILE A 29 -4.586 9.866 -4.973 1.00 0.00 C ATOM 401 C ILE A 29 -3.818 9.712 -3.648 1.00 0.00 C ATOM 402 O ILE A 29 -2.684 9.275 -3.636 1.00 0.00 O ATOM 403 CB ILE A 29 -4.618 11.332 -5.429 1.00 0.00 C ATOM 404 CG1 ILE A 29 -3.187 11.852 -5.653 1.00 0.00 C ATOM 405 CG2 ILE A 29 -5.317 12.190 -4.374 1.00 0.00 C ATOM 406 CD1 ILE A 29 -2.630 11.327 -6.983 1.00 0.00 C ATOM 0 H ILE A 29 -6.707 10.091 -4.857 1.00 0.00 H new ATOM 0 HA ILE A 29 -4.078 9.280 -5.739 1.00 0.00 H new ATOM 0 HB ILE A 29 -5.169 11.394 -6.368 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.185 12.942 -5.656 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -2.545 11.534 -4.832 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -5.336 13.229 -4.704 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -6.338 11.835 -4.234 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -4.776 12.119 -3.430 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -1.617 11.703 -7.127 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -2.613 10.237 -6.966 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -3.264 11.667 -7.802 1.00 0.00 H new ATOM 418 N TRP A 30 -4.422 10.048 -2.529 1.00 0.00 N ATOM 419 CA TRP A 30 -3.717 9.895 -1.225 1.00 0.00 C ATOM 420 C TRP A 30 -4.287 8.697 -0.445 1.00 0.00 C ATOM 421 O TRP A 30 -3.888 8.438 0.674 1.00 0.00 O ATOM 422 CB TRP A 30 -3.882 11.172 -0.385 1.00 0.00 C ATOM 423 CG TRP A 30 -4.880 12.112 -0.991 1.00 0.00 C ATOM 424 CD1 TRP A 30 -4.588 13.363 -1.423 1.00 0.00 C ATOM 425 CD2 TRP A 30 -6.309 11.926 -1.216 1.00 0.00 C ATOM 426 NE1 TRP A 30 -5.739 13.948 -1.913 1.00 0.00 N ATOM 427 CE2 TRP A 30 -6.828 13.106 -1.805 1.00 0.00 C ATOM 428 CE3 TRP A 30 -7.199 10.862 -0.977 1.00 0.00 C ATOM 429 CZ2 TRP A 30 -8.177 13.226 -2.143 1.00 0.00 C ATOM 430 CZ3 TRP A 30 -8.559 10.981 -1.314 1.00 0.00 C ATOM 431 CH2 TRP A 30 -9.045 12.161 -1.897 1.00 0.00 C ATOM 0 H TRP A 30 -5.370 10.420 -2.469 1.00 0.00 H new ATOM 0 HA TRP A 30 -2.659 9.723 -1.423 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -4.199 10.905 0.623 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -2.919 11.674 -0.294 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -3.613 13.827 -1.389 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -5.780 14.888 -2.307 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -6.835 9.948 -0.532 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -8.546 14.136 -2.592 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -9.233 10.159 -1.123 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -10.090 12.245 -2.155 1.00 0.00 H new ATOM 442 N ASP A 31 -5.224 7.974 -1.009 1.00 0.00 N ATOM 443 CA ASP A 31 -5.818 6.807 -0.273 1.00 0.00 C ATOM 444 C ASP A 31 -5.341 5.480 -0.873 1.00 0.00 C ATOM 445 O ASP A 31 -5.585 5.189 -2.026 1.00 0.00 O ATOM 446 CB ASP A 31 -7.343 6.868 -0.364 1.00 0.00 C ATOM 447 CG ASP A 31 -7.950 5.743 0.476 1.00 0.00 C ATOM 448 OD1 ASP A 31 -7.227 4.817 0.802 1.00 0.00 O ATOM 449 OD2 ASP A 31 -9.129 5.827 0.780 1.00 0.00 O ATOM 0 H ASP A 31 -5.603 8.138 -1.942 1.00 0.00 H new ATOM 0 HA ASP A 31 -5.497 6.861 0.767 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -7.701 7.835 -0.009 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -7.660 6.772 -1.402 1.00 0.00 H new ATOM 454 N SER A 32 -4.680 4.663 -0.091 1.00 0.00 N ATOM 455 CA SER A 32 -4.211 3.342 -0.610 1.00 0.00 C ATOM 456 C SER A 32 -4.380 2.285 0.493 1.00 0.00 C ATOM 457 O SER A 32 -4.303 2.593 1.664 1.00 0.00 O ATOM 458 CB SER A 32 -2.739 3.445 -1.021 1.00 0.00 C ATOM 459 OG SER A 32 -2.484 2.537 -2.086 1.00 0.00 O ATOM 0 H SER A 32 -4.445 4.854 0.883 1.00 0.00 H new ATOM 0 HA SER A 32 -4.799 3.054 -1.482 1.00 0.00 H new ATOM 0 HB2 SER A 32 -2.507 4.463 -1.333 1.00 0.00 H new ATOM 0 HB3 SER A 32 -2.095 3.217 -0.171 1.00 0.00 H new ATOM 0 HG SER A 32 -1.593 2.145 -1.975 1.00 0.00 H new ATOM 465 N ARG A 33 -4.616 1.044 0.135 1.00 0.00 N ATOM 466 CA ARG A 33 -4.795 -0.016 1.170 1.00 0.00 C ATOM 467 C ARG A 33 -4.152 -1.304 0.657 1.00 0.00 C ATOM 468 O ARG A 33 -4.213 -1.605 -0.518 1.00 0.00 O ATOM 469 CB ARG A 33 -6.302 -0.228 1.403 1.00 0.00 C ATOM 470 CG ARG A 33 -6.658 0.005 2.877 1.00 0.00 C ATOM 471 CD ARG A 33 -8.171 0.206 3.005 1.00 0.00 C ATOM 472 NE ARG A 33 -8.893 -1.016 2.543 1.00 0.00 N ATOM 473 CZ ARG A 33 -9.188 -1.975 3.382 1.00 0.00 C ATOM 474 NH1 ARG A 33 -8.832 -1.892 4.636 1.00 0.00 N ATOM 475 NH2 ARG A 33 -9.845 -3.024 2.961 1.00 0.00 N ATOM 0 H ARG A 33 -4.692 0.723 -0.830 1.00 0.00 H new ATOM 0 HA ARG A 33 -4.326 0.273 2.110 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -6.873 0.455 0.773 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -6.582 -1.240 1.111 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -6.340 -0.846 3.479 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -6.130 0.879 3.257 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -8.430 0.421 4.042 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -8.482 1.067 2.414 1.00 0.00 H new ATOM 0 HE ARG A 33 -9.159 -1.104 1.562 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -8.320 -1.075 4.968 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -9.066 -2.645 5.284 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -10.125 -3.092 1.982 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -10.078 -3.775 3.611 1.00 0.00 H new ATOM 489 N CYS A 34 -3.532 -2.068 1.513 1.00 0.00 N ATOM 490 CA CYS A 34 -2.899 -3.322 1.030 1.00 0.00 C ATOM 491 C CYS A 34 -3.976 -4.294 0.575 1.00 0.00 C ATOM 492 O CYS A 34 -4.748 -4.796 1.367 1.00 0.00 O ATOM 493 CB CYS A 34 -2.081 -3.981 2.132 1.00 0.00 C ATOM 494 SG CYS A 34 -0.345 -3.511 1.974 1.00 0.00 S ATOM 0 H CYS A 34 -3.438 -1.881 2.511 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.238 -3.070 0.201 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.461 -3.680 3.108 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -2.180 -5.065 2.072 1.00 0.00 H new ATOM 499 N LEU A 35 -4.018 -4.573 -0.689 1.00 0.00 N ATOM 500 CA LEU A 35 -5.036 -5.534 -1.210 1.00 0.00 C ATOM 501 C LEU A 35 -4.336 -6.743 -1.840 1.00 0.00 C ATOM 502 O LEU A 35 -3.133 -6.868 -1.774 1.00 0.00 O ATOM 503 CB LEU A 35 -5.891 -4.830 -2.261 1.00 0.00 C ATOM 504 CG LEU A 35 -7.224 -4.386 -1.646 1.00 0.00 C ATOM 505 CD1 LEU A 35 -8.088 -5.611 -1.319 1.00 0.00 C ATOM 506 CD2 LEU A 35 -6.969 -3.573 -0.371 1.00 0.00 C ATOM 0 H LEU A 35 -3.393 -4.180 -1.392 1.00 0.00 H new ATOM 0 HA LEU A 35 -5.667 -5.878 -0.391 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -5.357 -3.965 -2.655 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -6.074 -5.501 -3.100 1.00 0.00 H new ATOM 0 HG LEU A 35 -7.753 -3.762 -2.366 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -9.032 -5.284 -0.883 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -8.285 -6.172 -2.233 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -7.561 -6.248 -0.609 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -7.921 -3.262 0.059 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -6.429 -4.187 0.350 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -6.376 -2.692 -0.614 1.00 0.00 H new HETATM 518 N NH2 A 36 -5.053 -7.652 -2.444 1.00 0.00 N TER 521 NH2 A 36