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 Single : A 1 GLY N :NH3+ 147:sc= 0.0166 (180deg=0) USER MOD Single : A 6 HIS : no HD1:sc= -3.82 K(o=-3.8,f=-7.6!) USER MOD Single : A 7 ASN :FLIP amide:sc= -7.9! C(o=-8.8!,f=-7.9!) USER MOD Single : A 11 ASN : amide:sc= -1.13 X(o=-1.1,f=-1.4!) 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+ 145:sc= -0.0346 (180deg=-0.459) USER MOD Single : A 28 SER OG : rot 165:sc= -1.64! USER MOD Single : A 32 SER OG : rot 150:sc= -1.44 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.332 -12.322 9.255 1.00 0.00 N ATOM 2 CA GLY A 1 5.122 -11.517 8.279 1.00 0.00 C ATOM 3 C GLY A 1 5.425 -10.140 8.873 1.00 0.00 C ATOM 4 O GLY A 1 4.600 -9.547 9.540 1.00 0.00 O ATOM 0 H1 GLY A 1 3.678 -12.947 8.741 1.00 0.00 H new ATOM 0 H2 GLY A 1 4.977 -12.897 9.834 1.00 0.00 H new ATOM 0 H3 GLY A 1 3.789 -11.685 9.872 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.052 -12.032 8.036 1.00 0.00 H new ATOM 0 HA3 GLY A 1 4.566 -11.408 7.348 1.00 0.00 H new ATOM 9 N GLY A 2 6.603 -9.627 8.640 1.00 0.00 N ATOM 10 CA GLY A 2 6.959 -8.290 9.198 1.00 0.00 C ATOM 11 C GLY A 2 6.675 -7.201 8.166 1.00 0.00 C ATOM 12 O GLY A 2 7.412 -6.242 8.040 1.00 0.00 O ATOM 0 H GLY A 2 7.334 -10.075 8.088 1.00 0.00 H new ATOM 0 HA2 GLY A 2 6.385 -8.101 10.105 1.00 0.00 H new ATOM 0 HA3 GLY A 2 8.012 -8.272 9.477 1.00 0.00 H new ATOM 16 N CYS A 3 5.609 -7.343 7.431 1.00 0.00 N ATOM 17 CA CYS A 3 5.257 -6.321 6.407 1.00 0.00 C ATOM 18 C CYS A 3 3.944 -5.657 6.792 1.00 0.00 C ATOM 19 O CYS A 3 3.523 -5.675 7.933 1.00 0.00 O ATOM 20 CB CYS A 3 5.072 -6.995 5.048 1.00 0.00 C ATOM 21 SG CYS A 3 6.377 -8.208 4.769 1.00 0.00 S ATOM 0 H CYS A 3 4.962 -8.129 7.496 1.00 0.00 H new ATOM 0 HA CYS A 3 6.057 -5.582 6.352 1.00 0.00 H new ATOM 0 HB2 CYS A 3 4.098 -7.482 5.006 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.088 -6.245 4.257 1.00 0.00 H new ATOM 26 N LEU A 4 3.302 -5.076 5.827 1.00 0.00 N ATOM 27 CA LEU A 4 2.017 -4.396 6.057 1.00 0.00 C ATOM 28 C LEU A 4 0.867 -5.396 5.873 1.00 0.00 C ATOM 29 O LEU A 4 0.670 -5.916 4.792 1.00 0.00 O ATOM 30 CB LEU A 4 1.845 -3.299 5.000 1.00 0.00 C ATOM 31 CG LEU A 4 2.570 -1.995 5.374 1.00 0.00 C ATOM 32 CD1 LEU A 4 1.894 -0.829 4.657 1.00 0.00 C ATOM 33 CD2 LEU A 4 2.519 -1.737 6.874 1.00 0.00 C ATOM 0 H LEU A 4 3.629 -5.046 4.861 1.00 0.00 H new ATOM 0 HA LEU A 4 2.005 -3.981 7.065 1.00 0.00 H new ATOM 0 HB2 LEU A 4 2.224 -3.659 4.044 1.00 0.00 H new ATOM 0 HB3 LEU A 4 0.783 -3.094 4.865 1.00 0.00 H new ATOM 0 HG LEU A 4 3.614 -2.089 5.074 1.00 0.00 H new ATOM 0 HD11 LEU A 4 2.401 0.101 4.916 1.00 0.00 H new ATOM 0 HD12 LEU A 4 1.948 -0.984 3.579 1.00 0.00 H new ATOM 0 HD13 LEU A 4 0.850 -0.770 4.963 1.00 0.00 H new ATOM 0 HD21 LEU A 4 3.041 -0.808 7.101 1.00 0.00 H new ATOM 0 HD22 LEU A 4 1.480 -1.657 7.194 1.00 0.00 H new ATOM 0 HD23 LEU A 4 2.999 -2.561 7.401 1.00 0.00 H new ATOM 45 N PRO A 5 0.094 -5.642 6.904 1.00 0.00 N ATOM 46 CA PRO A 5 -1.074 -6.570 6.830 1.00 0.00 C ATOM 47 C PRO A 5 -2.103 -6.117 5.786 1.00 0.00 C ATOM 48 O PRO A 5 -2.250 -4.945 5.507 1.00 0.00 O ATOM 49 CB PRO A 5 -1.681 -6.519 8.240 1.00 0.00 C ATOM 50 CG PRO A 5 -0.579 -6.030 9.117 1.00 0.00 C ATOM 51 CD PRO A 5 0.243 -5.078 8.256 1.00 0.00 C ATOM 0 HA PRO A 5 -0.774 -7.573 6.527 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -2.540 -5.850 8.276 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -2.030 -7.502 8.555 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -0.975 -5.520 9.995 1.00 0.00 H new ATOM 0 HG3 PRO A 5 0.031 -6.858 9.477 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -0.134 -4.057 8.311 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.287 -5.050 8.569 1.00 0.00 H new ATOM 59 N HIS A 6 -2.800 -7.046 5.200 1.00 0.00 N ATOM 60 CA HIS A 6 -3.809 -6.699 4.158 1.00 0.00 C ATOM 61 C HIS A 6 -4.759 -5.592 4.650 1.00 0.00 C ATOM 62 O HIS A 6 -5.448 -5.752 5.631 1.00 0.00 O ATOM 63 CB HIS A 6 -4.620 -7.958 3.837 1.00 0.00 C ATOM 64 CG HIS A 6 -5.697 -7.642 2.838 1.00 0.00 C ATOM 65 ND1 HIS A 6 -6.813 -6.879 3.157 1.00 0.00 N ATOM 66 CD2 HIS A 6 -5.852 -8.002 1.522 1.00 0.00 C ATOM 67 CE1 HIS A 6 -7.583 -6.807 2.054 1.00 0.00 C ATOM 68 NE2 HIS A 6 -7.040 -7.473 1.034 1.00 0.00 N ATOM 0 H HIS A 6 -2.715 -8.043 5.399 1.00 0.00 H new ATOM 0 HA HIS A 6 -3.293 -6.331 3.271 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -3.962 -8.732 3.441 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -5.065 -8.355 4.749 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -5.158 -8.603 0.954 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -8.522 -6.276 2.002 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -7.418 -7.573 0.092 1.00 0.00 H new ATOM 76 N ASN A 7 -4.808 -4.491 3.934 1.00 0.00 N ATOM 77 CA ASN A 7 -5.726 -3.346 4.275 1.00 0.00 C ATOM 78 C ASN A 7 -5.037 -2.283 5.149 1.00 0.00 C ATOM 79 O ASN A 7 -5.693 -1.410 5.680 1.00 0.00 O ATOM 80 CB ASN A 7 -7.013 -3.846 4.966 1.00 0.00 C ATOM 81 CG ASN A 7 -6.836 -3.938 6.488 1.00 0.00 C ATOM 82 OD1 ASN A 7 -7.116 -5.059 7.095 1.00 0.00 O flip ATOM 83 ND2 ASN A 7 -6.458 -2.980 7.132 1.00 0.00 N flip ATOM 0 H ASN A 7 -4.236 -4.332 3.105 1.00 0.00 H new ATOM 0 HA ASN A 7 -5.994 -2.875 3.329 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -7.837 -3.171 4.735 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -7.283 -4.825 4.570 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -6.238 -2.103 6.660 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -6.360 -3.053 8.145 1.00 0.00 H new ATOM 90 N ARG A 8 -3.735 -2.308 5.294 1.00 0.00 N ATOM 91 CA ARG A 8 -3.072 -1.257 6.118 1.00 0.00 C ATOM 92 C ARG A 8 -2.652 -0.089 5.215 1.00 0.00 C ATOM 93 O ARG A 8 -2.469 -0.249 4.025 1.00 0.00 O ATOM 94 CB ARG A 8 -1.848 -1.849 6.828 1.00 0.00 C ATOM 95 CG ARG A 8 -2.202 -2.232 8.281 1.00 0.00 C ATOM 96 CD ARG A 8 -1.067 -1.813 9.223 1.00 0.00 C ATOM 97 NE ARG A 8 -1.094 -0.334 9.410 1.00 0.00 N ATOM 98 CZ ARG A 8 -0.128 0.257 10.060 1.00 0.00 C ATOM 99 NH1 ARG A 8 0.856 -0.448 10.553 1.00 0.00 N ATOM 100 NH2 ARG A 8 -0.144 1.553 10.219 1.00 0.00 N ATOM 0 H ARG A 8 -3.111 -3.002 4.882 1.00 0.00 H new ATOM 0 HA ARG A 8 -3.769 -0.890 6.872 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -1.497 -2.729 6.289 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -1.032 -1.126 6.824 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -3.131 -1.746 8.578 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -2.368 -3.307 8.353 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -1.176 -2.314 10.185 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -0.106 -2.120 8.810 1.00 0.00 H new ATOM 0 HE ARG A 8 -1.866 0.215 9.031 1.00 0.00 H new ATOM 0 HH11 ARG A 8 0.870 -1.460 10.430 1.00 0.00 H new ATOM 0 HH12 ARG A 8 1.610 0.014 11.061 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -0.912 2.104 9.835 1.00 0.00 H new ATOM 0 HH22 ARG A 8 0.611 2.014 10.727 1.00 0.00 H new ATOM 114 N PHE A 9 -2.522 1.088 5.780 1.00 0.00 N ATOM 115 CA PHE A 9 -2.144 2.291 4.972 1.00 0.00 C ATOM 116 C PHE A 9 -0.741 2.123 4.376 1.00 0.00 C ATOM 117 O PHE A 9 0.207 1.800 5.064 1.00 0.00 O ATOM 118 CB PHE A 9 -2.168 3.527 5.878 1.00 0.00 C ATOM 119 CG PHE A 9 -1.794 4.756 5.081 1.00 0.00 C ATOM 120 CD1 PHE A 9 -2.788 5.493 4.423 1.00 0.00 C ATOM 121 CD2 PHE A 9 -0.457 5.165 5.006 1.00 0.00 C ATOM 122 CE1 PHE A 9 -2.444 6.636 3.691 1.00 0.00 C ATOM 123 CE2 PHE A 9 -0.113 6.308 4.273 1.00 0.00 C ATOM 124 CZ PHE A 9 -1.108 7.044 3.615 1.00 0.00 C ATOM 0 H PHE A 9 -2.663 1.268 6.774 1.00 0.00 H new ATOM 0 HA PHE A 9 -2.856 2.408 4.155 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -3.160 3.652 6.311 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -1.473 3.395 6.707 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -3.820 5.179 4.481 1.00 0.00 H new ATOM 0 HD2 PHE A 9 0.310 4.599 5.514 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -3.211 7.203 3.185 1.00 0.00 H new ATOM 0 HE2 PHE A 9 0.919 6.622 4.215 1.00 0.00 H new ATOM 0 HZ PHE A 9 -0.843 7.925 3.050 1.00 0.00 H new ATOM 134 N CYS A 10 -0.613 2.351 3.095 1.00 0.00 N ATOM 135 CA CYS A 10 0.715 2.222 2.428 1.00 0.00 C ATOM 136 C CYS A 10 0.802 3.190 1.250 1.00 0.00 C ATOM 137 O CYS A 10 -0.137 3.352 0.502 1.00 0.00 O ATOM 138 CB CYS A 10 0.892 0.791 1.902 1.00 0.00 C ATOM 139 SG CYS A 10 0.363 0.678 0.163 1.00 0.00 S ATOM 0 H CYS A 10 -1.378 2.623 2.478 1.00 0.00 H new ATOM 0 HA CYS A 10 1.496 2.452 3.153 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.936 0.492 1.990 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.310 0.099 2.511 1.00 0.00 H new ATOM 144 N ASN A 11 1.936 3.802 1.056 1.00 0.00 N ATOM 145 CA ASN A 11 2.104 4.724 -0.104 1.00 0.00 C ATOM 146 C ASN A 11 3.220 4.166 -0.986 1.00 0.00 C ATOM 147 O ASN A 11 4.347 4.016 -0.559 1.00 0.00 O ATOM 148 CB ASN A 11 2.482 6.128 0.382 1.00 0.00 C ATOM 149 CG ASN A 11 1.218 6.941 0.672 1.00 0.00 C ATOM 150 OD1 ASN A 11 0.238 6.837 -0.039 1.00 0.00 O ATOM 151 ND2 ASN A 11 1.203 7.763 1.686 1.00 0.00 N ATOM 0 H ASN A 11 2.758 3.704 1.652 1.00 0.00 H new ATOM 0 HA ASN A 11 1.171 4.797 -0.663 1.00 0.00 H new ATOM 0 HB2 ASN A 11 3.093 6.058 1.282 1.00 0.00 H new ATOM 0 HB3 ASN A 11 3.084 6.633 -0.373 1.00 0.00 H new ATOM 0 HD21 ASN A 11 0.369 8.317 1.881 1.00 0.00 H new ATOM 0 HD22 ASN A 11 2.025 7.851 2.283 1.00 0.00 H new ATOM 158 N ALA A 12 2.910 3.848 -2.210 1.00 0.00 N ATOM 159 CA ALA A 12 3.945 3.286 -3.121 1.00 0.00 C ATOM 160 C ALA A 12 5.178 4.196 -3.128 1.00 0.00 C ATOM 161 O ALA A 12 6.267 3.769 -3.457 1.00 0.00 O ATOM 162 CB ALA A 12 3.366 3.182 -4.539 1.00 0.00 C ATOM 0 H ALA A 12 1.982 3.953 -2.621 1.00 0.00 H new ATOM 0 HA ALA A 12 4.239 2.295 -2.774 1.00 0.00 H new ATOM 0 HB1 ALA A 12 4.120 2.771 -5.211 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.494 2.528 -4.529 1.00 0.00 H new ATOM 0 HB3 ALA A 12 3.073 4.173 -4.886 1.00 0.00 H new ATOM 168 N LEU A 13 5.014 5.448 -2.789 1.00 0.00 N ATOM 169 CA LEU A 13 6.179 6.386 -2.803 1.00 0.00 C ATOM 170 C LEU A 13 6.687 6.668 -1.381 1.00 0.00 C ATOM 171 O LEU A 13 7.824 7.059 -1.200 1.00 0.00 O ATOM 172 CB LEU A 13 5.757 7.700 -3.469 1.00 0.00 C ATOM 173 CG LEU A 13 6.874 8.750 -3.308 1.00 0.00 C ATOM 174 CD1 LEU A 13 6.845 9.733 -4.489 1.00 0.00 C ATOM 175 CD2 LEU A 13 6.682 9.522 -1.988 1.00 0.00 C ATOM 0 H LEU A 13 4.127 5.862 -2.504 1.00 0.00 H new ATOM 0 HA LEU A 13 6.990 5.922 -3.364 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.552 7.533 -4.526 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.834 8.066 -3.020 1.00 0.00 H new ATOM 0 HG LEU A 13 7.837 8.240 -3.290 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.637 10.471 -4.367 1.00 0.00 H new ATOM 0 HD12 LEU A 13 6.997 9.187 -5.420 1.00 0.00 H new ATOM 0 HD13 LEU A 13 5.880 10.238 -4.518 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.475 10.262 -1.881 1.00 0.00 H new ATOM 0 HD22 LEU A 13 5.715 10.025 -1.998 1.00 0.00 H new ATOM 0 HD23 LEU A 13 6.720 8.826 -1.150 1.00 0.00 H new ATOM 187 N SER A 14 5.873 6.496 -0.370 1.00 0.00 N ATOM 188 CA SER A 14 6.359 6.783 1.015 1.00 0.00 C ATOM 189 C SER A 14 5.709 5.842 2.037 1.00 0.00 C ATOM 190 O SER A 14 4.745 6.191 2.688 1.00 0.00 O ATOM 191 CB SER A 14 6.016 8.228 1.374 1.00 0.00 C ATOM 192 OG SER A 14 6.462 8.505 2.696 1.00 0.00 O ATOM 0 H SER A 14 4.908 6.174 -0.440 1.00 0.00 H new ATOM 0 HA SER A 14 7.438 6.628 1.042 1.00 0.00 H new ATOM 0 HB2 SER A 14 6.488 8.912 0.668 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.940 8.387 1.301 1.00 0.00 H new ATOM 0 HG SER A 14 6.244 9.432 2.927 1.00 0.00 H new ATOM 198 N GLY A 15 6.245 4.662 2.211 1.00 0.00 N ATOM 199 CA GLY A 15 5.664 3.726 3.212 1.00 0.00 C ATOM 200 C GLY A 15 6.313 2.344 3.067 1.00 0.00 C ATOM 201 O GLY A 15 6.851 2.009 2.030 1.00 0.00 O ATOM 0 H GLY A 15 7.057 4.309 1.704 1.00 0.00 H new ATOM 0 HA2 GLY A 15 5.825 4.110 4.219 1.00 0.00 H new ATOM 0 HA3 GLY A 15 4.586 3.649 3.069 1.00 0.00 H new ATOM 205 N PRO A 16 6.243 1.536 4.096 1.00 0.00 N ATOM 206 CA PRO A 16 6.817 0.160 4.076 1.00 0.00 C ATOM 207 C PRO A 16 6.248 -0.662 2.912 1.00 0.00 C ATOM 208 O PRO A 16 5.387 -0.206 2.185 1.00 0.00 O ATOM 209 CB PRO A 16 6.400 -0.453 5.420 1.00 0.00 C ATOM 210 CG PRO A 16 6.053 0.699 6.305 1.00 0.00 C ATOM 211 CD PRO A 16 5.622 1.850 5.392 1.00 0.00 C ATOM 0 HA PRO A 16 7.898 0.173 3.939 1.00 0.00 H new ATOM 0 HB2 PRO A 16 5.548 -1.121 5.297 1.00 0.00 H new ATOM 0 HB3 PRO A 16 7.210 -1.044 5.848 1.00 0.00 H new ATOM 0 HG2 PRO A 16 5.250 0.430 6.992 1.00 0.00 H new ATOM 0 HG3 PRO A 16 6.909 0.989 6.914 1.00 0.00 H new ATOM 0 HD2 PRO A 16 4.537 1.908 5.310 1.00 0.00 H new ATOM 0 HD3 PRO A 16 5.964 2.811 5.775 1.00 0.00 H new ATOM 219 N ARG A 17 6.736 -1.857 2.718 1.00 0.00 N ATOM 220 CA ARG A 17 6.245 -2.697 1.600 1.00 0.00 C ATOM 221 C ARG A 17 5.383 -3.840 2.143 1.00 0.00 C ATOM 222 O ARG A 17 5.639 -4.375 3.204 1.00 0.00 O ATOM 223 CB ARG A 17 7.446 -3.266 0.826 1.00 0.00 C ATOM 224 CG ARG A 17 8.666 -3.345 1.750 1.00 0.00 C ATOM 225 CD ARG A 17 9.856 -3.921 0.983 1.00 0.00 C ATOM 226 NE ARG A 17 10.206 -3.005 -0.147 1.00 0.00 N ATOM 227 CZ ARG A 17 10.116 -3.412 -1.388 1.00 0.00 C ATOM 228 NH1 ARG A 17 9.750 -4.635 -1.660 1.00 0.00 N ATOM 229 NH2 ARG A 17 10.399 -2.590 -2.360 1.00 0.00 N ATOM 0 H ARG A 17 7.460 -2.287 3.294 1.00 0.00 H new ATOM 0 HA ARG A 17 5.637 -2.089 0.930 1.00 0.00 H new ATOM 0 HB2 ARG A 17 7.206 -4.257 0.440 1.00 0.00 H new ATOM 0 HB3 ARG A 17 7.669 -2.634 -0.034 1.00 0.00 H new ATOM 0 HG2 ARG A 17 8.911 -2.353 2.130 1.00 0.00 H new ATOM 0 HG3 ARG A 17 8.440 -3.970 2.614 1.00 0.00 H new ATOM 0 HD2 ARG A 17 10.711 -4.038 1.649 1.00 0.00 H new ATOM 0 HD3 ARG A 17 9.612 -4.912 0.601 1.00 0.00 H new ATOM 0 HE ARG A 17 10.518 -2.054 0.051 1.00 0.00 H new ATOM 0 HH11 ARG A 17 9.531 -5.282 -0.903 1.00 0.00 H new ATOM 0 HH12 ARG A 17 9.683 -4.943 -2.630 1.00 0.00 H new ATOM 0 HH21 ARG A 17 10.689 -1.635 -2.152 1.00 0.00 H new ATOM 0 HH22 ARG A 17 10.330 -2.903 -3.329 1.00 0.00 H new ATOM 243 N CYS A 18 4.359 -4.212 1.417 1.00 0.00 N ATOM 244 CA CYS A 18 3.464 -5.302 1.855 1.00 0.00 C ATOM 245 C CYS A 18 4.191 -6.640 1.755 1.00 0.00 C ATOM 246 O CYS A 18 5.104 -6.802 0.974 1.00 0.00 O ATOM 247 CB CYS A 18 2.281 -5.342 0.915 1.00 0.00 C ATOM 248 SG CYS A 18 1.557 -3.700 0.675 1.00 0.00 S ATOM 0 H CYS A 18 4.109 -3.791 0.522 1.00 0.00 H new ATOM 0 HA CYS A 18 3.150 -5.129 2.884 1.00 0.00 H new ATOM 0 HB2 CYS A 18 2.595 -5.745 -0.048 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.524 -6.019 1.312 1.00 0.00 H new ATOM 253 N CYS A 19 3.786 -7.608 2.530 1.00 0.00 N ATOM 254 CA CYS A 19 4.461 -8.936 2.449 1.00 0.00 C ATOM 255 C CYS A 19 4.063 -9.636 1.153 1.00 0.00 C ATOM 256 O CYS A 19 3.377 -9.095 0.300 1.00 0.00 O ATOM 257 CB CYS A 19 4.046 -9.819 3.624 1.00 0.00 C ATOM 258 SG CYS A 19 5.400 -9.976 4.829 1.00 0.00 S ATOM 0 H CYS A 19 3.027 -7.540 3.208 1.00 0.00 H new ATOM 0 HA CYS A 19 5.539 -8.775 2.477 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.168 -9.394 4.111 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.762 -10.806 3.260 1.00 0.00 H new ATOM 263 N SER A 20 4.491 -10.848 1.018 1.00 0.00 N ATOM 264 CA SER A 20 4.170 -11.631 -0.203 1.00 0.00 C ATOM 265 C SER A 20 2.691 -12.013 -0.188 1.00 0.00 C ATOM 266 O SER A 20 2.146 -12.382 0.832 1.00 0.00 O ATOM 267 CB SER A 20 5.034 -12.896 -0.241 1.00 0.00 C ATOM 268 OG SER A 20 4.804 -13.583 -1.463 1.00 0.00 O ATOM 0 H SER A 20 5.058 -11.341 1.708 1.00 0.00 H new ATOM 0 HA SER A 20 4.377 -11.029 -1.088 1.00 0.00 H new ATOM 0 HB2 SER A 20 6.088 -12.634 -0.150 1.00 0.00 H new ATOM 0 HB3 SER A 20 4.792 -13.541 0.604 1.00 0.00 H new ATOM 0 HG SER A 20 5.356 -14.392 -1.492 1.00 0.00 H new ATOM 274 N GLY A 21 2.035 -11.929 -1.312 1.00 0.00 N ATOM 275 CA GLY A 21 0.592 -12.294 -1.361 1.00 0.00 C ATOM 276 C GLY A 21 -0.267 -11.042 -1.194 1.00 0.00 C ATOM 277 O GLY A 21 -1.459 -11.068 -1.430 1.00 0.00 O ATOM 0 H GLY A 21 2.436 -11.623 -2.199 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.363 -12.779 -2.310 1.00 0.00 H new ATOM 0 HA3 GLY A 21 0.362 -13.011 -0.573 1.00 0.00 H new ATOM 281 N LEU A 22 0.325 -9.944 -0.791 1.00 0.00 N ATOM 282 CA LEU A 22 -0.471 -8.694 -0.615 1.00 0.00 C ATOM 283 C LEU A 22 -0.055 -7.699 -1.704 1.00 0.00 C ATOM 284 O LEU A 22 1.027 -7.785 -2.248 1.00 0.00 O ATOM 285 CB LEU A 22 -0.191 -8.091 0.760 1.00 0.00 C ATOM 286 CG LEU A 22 0.068 -9.204 1.786 1.00 0.00 C ATOM 287 CD1 LEU A 22 0.457 -8.572 3.124 1.00 0.00 C ATOM 288 CD2 LEU A 22 -1.192 -10.063 1.974 1.00 0.00 C ATOM 0 H LEU A 22 1.319 -9.861 -0.578 1.00 0.00 H new ATOM 0 HA LEU A 22 -1.535 -8.916 -0.692 1.00 0.00 H new ATOM 0 HB2 LEU A 22 0.673 -7.429 0.705 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -1.038 -7.484 1.078 1.00 0.00 H new ATOM 0 HG LEU A 22 0.876 -9.840 1.424 1.00 0.00 H new ATOM 0 HD11 LEU A 22 0.642 -9.357 3.857 1.00 0.00 H new ATOM 0 HD12 LEU A 22 1.360 -7.975 2.996 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.354 -7.933 3.474 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -0.992 -10.847 2.704 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -2.010 -9.436 2.329 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -1.469 -10.516 1.022 1.00 0.00 H new ATOM 300 N LYS A 23 -0.904 -6.769 -2.034 1.00 0.00 N ATOM 301 CA LYS A 23 -0.563 -5.775 -3.102 1.00 0.00 C ATOM 302 C LYS A 23 -1.079 -4.418 -2.701 1.00 0.00 C ATOM 303 O LYS A 23 -2.241 -4.231 -2.417 1.00 0.00 O ATOM 304 CB LYS A 23 -1.194 -6.187 -4.427 1.00 0.00 C ATOM 305 CG LYS A 23 -0.744 -7.597 -4.838 1.00 0.00 C ATOM 306 CD LYS A 23 0.745 -7.604 -5.206 1.00 0.00 C ATOM 307 CE LYS A 23 1.165 -9.025 -5.587 1.00 0.00 C ATOM 308 NZ LYS A 23 2.615 -9.045 -5.940 1.00 0.00 N ATOM 0 H LYS A 23 -1.825 -6.649 -1.612 1.00 0.00 H new ATOM 0 HA LYS A 23 0.520 -5.739 -3.223 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.280 -6.159 -4.340 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -0.918 -5.473 -5.203 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -0.925 -8.295 -4.021 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -1.335 -7.940 -5.687 1.00 0.00 H new ATOM 0 HD2 LYS A 23 0.929 -6.923 -6.037 1.00 0.00 H new ATOM 0 HD3 LYS A 23 1.341 -7.249 -4.365 1.00 0.00 H new ATOM 0 HE2 LYS A 23 0.974 -9.706 -4.757 1.00 0.00 H new ATOM 0 HE3 LYS A 23 0.571 -9.376 -6.431 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 2.896 -10.012 -6.198 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 2.785 -8.409 -6.745 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 3.176 -8.728 -5.123 1.00 0.00 H new ATOM 322 N CYS A 24 -0.206 -3.472 -2.686 1.00 0.00 N ATOM 323 CA CYS A 24 -0.594 -2.108 -2.310 1.00 0.00 C ATOM 324 C CYS A 24 -1.514 -1.518 -3.388 1.00 0.00 C ATOM 325 O CYS A 24 -1.060 -0.977 -4.375 1.00 0.00 O ATOM 326 CB CYS A 24 0.681 -1.298 -2.179 1.00 0.00 C ATOM 327 SG CYS A 24 1.126 -1.095 -0.432 1.00 0.00 S ATOM 0 H CYS A 24 0.779 -3.590 -2.923 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.141 -2.096 -1.367 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.492 -1.795 -2.712 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.547 -0.321 -2.643 1.00 0.00 H new ATOM 332 N LYS A 25 -2.810 -1.624 -3.203 1.00 0.00 N ATOM 333 CA LYS A 25 -3.768 -1.073 -4.214 1.00 0.00 C ATOM 334 C LYS A 25 -4.080 0.392 -3.886 1.00 0.00 C ATOM 335 O LYS A 25 -4.131 0.786 -2.737 1.00 0.00 O ATOM 336 CB LYS A 25 -5.054 -1.907 -4.212 1.00 0.00 C ATOM 337 CG LYS A 25 -5.203 -2.667 -5.542 1.00 0.00 C ATOM 338 CD LYS A 25 -6.034 -3.936 -5.324 1.00 0.00 C ATOM 339 CE LYS A 25 -7.391 -3.579 -4.712 1.00 0.00 C ATOM 340 NZ LYS A 25 -8.073 -2.569 -5.570 1.00 0.00 N ATOM 0 H LYS A 25 -3.245 -2.069 -2.395 1.00 0.00 H new ATOM 0 HA LYS A 25 -3.319 -1.121 -5.206 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -5.035 -2.614 -3.382 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -5.916 -1.258 -4.058 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -5.684 -2.029 -6.284 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -4.220 -2.928 -5.935 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -6.179 -4.452 -6.273 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.499 -4.622 -4.667 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -8.008 -4.473 -4.623 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -7.255 -3.184 -3.705 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -9.099 -2.741 -5.560 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -7.879 -1.615 -5.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -7.718 -2.645 -6.545 1.00 0.00 H new ATOM 354 N GLU A 26 -4.257 1.208 -4.895 1.00 0.00 N ATOM 355 CA GLU A 26 -4.526 2.648 -4.668 1.00 0.00 C ATOM 356 C GLU A 26 -6.032 2.924 -4.573 1.00 0.00 C ATOM 357 O GLU A 26 -6.829 2.349 -5.290 1.00 0.00 O ATOM 358 CB GLU A 26 -3.937 3.446 -5.831 1.00 0.00 C ATOM 359 CG GLU A 26 -2.410 3.319 -5.814 1.00 0.00 C ATOM 360 CD GLU A 26 -1.816 4.044 -7.023 1.00 0.00 C ATOM 361 OE1 GLU A 26 -2.583 4.583 -7.802 1.00 0.00 O ATOM 362 OE2 GLU A 26 -0.602 4.048 -7.148 1.00 0.00 O ATOM 0 H GLU A 26 -4.225 0.928 -5.875 1.00 0.00 H new ATOM 0 HA GLU A 26 -4.067 2.946 -3.725 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -4.333 3.077 -6.777 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -4.227 4.494 -5.751 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -2.011 3.743 -4.892 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -2.123 2.268 -5.832 1.00 0.00 H new ATOM 369 N LEU A 27 -6.422 3.818 -3.691 1.00 0.00 N ATOM 370 CA LEU A 27 -7.870 4.160 -3.542 1.00 0.00 C ATOM 371 C LEU A 27 -8.111 5.614 -3.978 1.00 0.00 C ATOM 372 O LEU A 27 -9.198 5.967 -4.393 1.00 0.00 O ATOM 373 CB LEU A 27 -8.291 3.966 -2.082 1.00 0.00 C ATOM 374 CG LEU A 27 -9.540 3.069 -1.968 1.00 0.00 C ATOM 375 CD1 LEU A 27 -10.770 3.832 -2.463 1.00 0.00 C ATOM 376 CD2 LEU A 27 -9.366 1.782 -2.795 1.00 0.00 C ATOM 0 H LEU A 27 -5.795 4.325 -3.067 1.00 0.00 H new ATOM 0 HA LEU A 27 -8.467 3.503 -4.175 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -7.469 3.520 -1.522 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -8.496 4.936 -1.629 1.00 0.00 H new ATOM 0 HG LEU A 27 -9.673 2.795 -0.921 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -11.651 3.195 -2.381 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -10.912 4.727 -1.857 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -10.625 4.119 -3.505 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -10.259 1.165 -2.700 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -9.214 2.041 -3.843 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -8.501 1.228 -2.429 1.00 0.00 H new ATOM 388 N SER A 28 -7.115 6.462 -3.892 1.00 0.00 N ATOM 389 CA SER A 28 -7.318 7.881 -4.315 1.00 0.00 C ATOM 390 C SER A 28 -5.978 8.615 -4.380 1.00 0.00 C ATOM 391 O SER A 28 -4.947 8.032 -4.649 1.00 0.00 O ATOM 392 CB SER A 28 -8.219 8.604 -3.316 1.00 0.00 C ATOM 393 OG SER A 28 -7.414 9.188 -2.298 1.00 0.00 O ATOM 0 H SER A 28 -6.181 6.236 -3.551 1.00 0.00 H new ATOM 0 HA SER A 28 -7.783 7.877 -5.301 1.00 0.00 H new ATOM 0 HB2 SER A 28 -8.800 9.374 -3.823 1.00 0.00 H new ATOM 0 HB3 SER A 28 -8.931 7.905 -2.877 1.00 0.00 H new ATOM 0 HG SER A 28 -7.945 9.841 -1.796 1.00 0.00 H new ATOM 399 N ILE A 29 -5.998 9.901 -4.139 1.00 0.00 N ATOM 400 CA ILE A 29 -4.738 10.707 -4.192 1.00 0.00 C ATOM 401 C ILE A 29 -3.760 10.246 -3.107 1.00 0.00 C ATOM 402 O ILE A 29 -2.582 10.088 -3.355 1.00 0.00 O ATOM 403 CB ILE A 29 -5.073 12.173 -3.959 1.00 0.00 C ATOM 404 CG1 ILE A 29 -5.905 12.723 -5.124 1.00 0.00 C ATOM 405 CG2 ILE A 29 -3.787 12.996 -3.823 1.00 0.00 C ATOM 406 CD1 ILE A 29 -5.038 12.876 -6.379 1.00 0.00 C ATOM 0 H ILE A 29 -6.837 10.432 -3.906 1.00 0.00 H new ATOM 0 HA ILE A 29 -4.276 10.572 -5.170 1.00 0.00 H new ATOM 0 HB ILE A 29 -5.651 12.249 -3.038 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -6.739 12.053 -5.331 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -6.332 13.688 -4.850 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -4.041 14.043 -3.657 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -3.205 12.625 -2.979 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.199 12.906 -4.736 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -5.645 13.267 -7.195 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -4.219 13.565 -6.173 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.633 11.905 -6.662 1.00 0.00 H new ATOM 418 N TRP A 30 -4.229 10.042 -1.905 1.00 0.00 N ATOM 419 CA TRP A 30 -3.329 9.605 -0.813 1.00 0.00 C ATOM 420 C TRP A 30 -3.961 8.441 -0.046 1.00 0.00 C ATOM 421 O TRP A 30 -3.802 8.316 1.151 1.00 0.00 O ATOM 422 CB TRP A 30 -3.083 10.785 0.130 1.00 0.00 C ATOM 423 CG TRP A 30 -4.209 11.785 0.081 1.00 0.00 C ATOM 424 CD1 TRP A 30 -4.028 13.129 0.101 1.00 0.00 C ATOM 425 CD2 TRP A 30 -5.659 11.576 0.010 1.00 0.00 C ATOM 426 NE1 TRP A 30 -5.259 13.753 0.047 1.00 0.00 N ATOM 427 CE2 TRP A 30 -6.294 12.844 -0.009 1.00 0.00 C ATOM 428 CE3 TRP A 30 -6.478 10.433 -0.038 1.00 0.00 C ATOM 429 CZ2 TRP A 30 -7.684 12.970 -0.075 1.00 0.00 C ATOM 430 CZ3 TRP A 30 -7.876 10.557 -0.104 1.00 0.00 C ATOM 431 CH2 TRP A 30 -8.477 11.823 -0.121 1.00 0.00 C ATOM 0 H TRP A 30 -5.206 10.162 -1.637 1.00 0.00 H new ATOM 0 HA TRP A 30 -2.381 9.268 -1.232 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -2.968 10.417 1.150 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -2.148 11.277 -0.139 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -3.073 13.631 0.151 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -5.387 14.765 0.048 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -6.028 9.451 -0.024 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -8.141 13.948 -0.090 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -8.492 9.671 -0.142 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -9.552 11.911 -0.170 1.00 0.00 H new ATOM 442 N ASP A 31 -4.680 7.588 -0.728 1.00 0.00 N ATOM 443 CA ASP A 31 -5.326 6.433 -0.035 1.00 0.00 C ATOM 444 C ASP A 31 -4.973 5.125 -0.744 1.00 0.00 C ATOM 445 O ASP A 31 -5.535 4.783 -1.761 1.00 0.00 O ATOM 446 CB ASP A 31 -6.842 6.618 -0.053 1.00 0.00 C ATOM 447 CG ASP A 31 -7.509 5.448 0.674 1.00 0.00 C ATOM 448 OD1 ASP A 31 -6.798 4.535 1.057 1.00 0.00 O ATOM 449 OD2 ASP A 31 -8.717 5.488 0.834 1.00 0.00 O ATOM 0 H ASP A 31 -4.848 7.641 -1.733 1.00 0.00 H new ATOM 0 HA ASP A 31 -4.966 6.390 0.993 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -7.110 7.559 0.428 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -7.200 6.673 -1.081 1.00 0.00 H new ATOM 454 N SER A 32 -4.055 4.386 -0.194 1.00 0.00 N ATOM 455 CA SER A 32 -3.665 3.086 -0.802 1.00 0.00 C ATOM 456 C SER A 32 -3.414 2.099 0.338 1.00 0.00 C ATOM 457 O SER A 32 -2.906 2.472 1.376 1.00 0.00 O ATOM 458 CB SER A 32 -2.392 3.279 -1.628 1.00 0.00 C ATOM 459 OG SER A 32 -2.638 4.237 -2.647 1.00 0.00 O ATOM 0 H SER A 32 -3.553 4.629 0.660 1.00 0.00 H new ATOM 0 HA SER A 32 -4.449 2.707 -1.458 1.00 0.00 H new ATOM 0 HB2 SER A 32 -1.576 3.613 -0.988 1.00 0.00 H new ATOM 0 HB3 SER A 32 -2.083 2.331 -2.070 1.00 0.00 H new ATOM 0 HG SER A 32 -1.808 4.716 -2.853 1.00 0.00 H new ATOM 465 N ARG A 33 -3.779 0.850 0.181 1.00 0.00 N ATOM 466 CA ARG A 33 -3.566 -0.116 1.299 1.00 0.00 C ATOM 467 C ARG A 33 -3.111 -1.470 0.747 1.00 0.00 C ATOM 468 O ARG A 33 -3.444 -1.838 -0.361 1.00 0.00 O ATOM 469 CB ARG A 33 -4.887 -0.288 2.055 1.00 0.00 C ATOM 470 CG ARG A 33 -5.295 1.051 2.678 1.00 0.00 C ATOM 471 CD ARG A 33 -6.619 0.901 3.425 1.00 0.00 C ATOM 472 NE ARG A 33 -7.014 2.226 3.977 1.00 0.00 N ATOM 473 CZ ARG A 33 -7.948 2.304 4.879 1.00 0.00 C ATOM 474 NH1 ARG A 33 -8.538 1.219 5.299 1.00 0.00 N ATOM 475 NH2 ARG A 33 -8.291 3.468 5.362 1.00 0.00 N ATOM 0 H ARG A 33 -4.208 0.464 -0.660 1.00 0.00 H new ATOM 0 HA ARG A 33 -2.795 0.264 1.969 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -5.665 -0.638 1.376 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -4.778 -1.045 2.832 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -4.519 1.394 3.363 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -5.391 1.809 1.900 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -7.391 0.528 2.752 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -6.518 0.173 4.229 1.00 0.00 H new ATOM 0 HE ARG A 33 -6.552 3.073 3.648 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -8.267 0.312 4.920 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -9.271 1.278 6.006 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -7.827 4.314 5.032 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -9.023 3.531 6.069 1.00 0.00 H new ATOM 489 N CYS A 34 -2.365 -2.230 1.516 1.00 0.00 N ATOM 490 CA CYS A 34 -1.924 -3.564 1.010 1.00 0.00 C ATOM 491 C CYS A 34 -3.164 -4.395 0.728 1.00 0.00 C ATOM 492 O CYS A 34 -3.873 -4.802 1.626 1.00 0.00 O ATOM 493 CB CYS A 34 -1.066 -4.292 2.048 1.00 0.00 C ATOM 494 SG CYS A 34 0.469 -3.378 2.342 1.00 0.00 S ATOM 0 H CYS A 34 -2.049 -1.988 2.455 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.327 -3.424 0.109 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.620 -4.396 2.981 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.837 -5.299 1.700 1.00 0.00 H new ATOM 499 N LEU A 35 -3.431 -4.642 -0.514 1.00 0.00 N ATOM 500 CA LEU A 35 -4.636 -5.446 -0.875 1.00 0.00 C ATOM 501 C LEU A 35 -4.258 -6.437 -1.978 1.00 0.00 C ATOM 502 O LEU A 35 -3.115 -6.530 -2.358 1.00 0.00 O ATOM 503 CB LEU A 35 -5.741 -4.505 -1.371 1.00 0.00 C ATOM 504 CG LEU A 35 -6.923 -4.518 -0.396 1.00 0.00 C ATOM 505 CD1 LEU A 35 -6.485 -3.950 0.961 1.00 0.00 C ATOM 506 CD2 LEU A 35 -8.056 -3.663 -0.972 1.00 0.00 C ATOM 0 H LEU A 35 -2.869 -4.324 -1.304 1.00 0.00 H new ATOM 0 HA LEU A 35 -4.998 -5.993 -0.005 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -5.350 -3.492 -1.467 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -6.074 -4.813 -2.362 1.00 0.00 H new ATOM 0 HG LEU A 35 -7.270 -5.542 -0.256 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -7.330 -3.962 1.650 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -5.677 -4.559 1.367 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -6.137 -2.925 0.831 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -8.901 -3.667 -0.284 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -7.706 -2.640 -1.110 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -8.368 -4.072 -1.933 1.00 0.00 H new HETATM 518 N NH2 A 36 -5.176 -7.192 -2.512 1.00 0.00 N TER 521 NH2 A 36