USER MOD reduce.3.24.130724 H: found=0, std=0, add=589, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 590 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 20 LYS NZ :NH3+ -169:sc= -2.01 (180deg=-1.71) USER MOD Set 1.2: A 33 HIS :FLIP no HD1:sc= -1.72 F(o=-5.8,f=-3.7) USER MOD Set 2.1: A 16 LYS NZ :NH3+ -137:sc= 0.308 (180deg=-1.18) USER MOD Set 2.2: A 22 GLN :FLIP amide:sc= -0.0473 F(o=-1.8,f=0.26) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= -5.02 K(o=-5,f=-6.4!) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0.26! USER MOD Single : A 29 SER OG : rot 180:sc= -0.043 USER MOD Single : A 35 MET CE :methyl 168:sc=-0.00732 (180deg=-0.3) USER MOD Single : A 37 ASN : amide:sc= -0.119 K(o=-0.12,f=-2.3!) USER MOD Single : A 41 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0418) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 GLN : amide:sc= -0.242 K(o=-0.24,f=-1.7) USER MOD Single : A 50 MET CE :methyl 151:sc= -3.92 (180deg=-5.99!) USER MOD Single : A 52 LYS NZ :NH3+ 138:sc= 1.15 (180deg=-0.966) USER MOD Single : A 61 GLN :FLIP amide:sc= 1.04 F(o=-0.076,f=1) USER MOD Single : A 63 ASN : amide:sc= -0.721 K(o=-0.72,f=-8.5!) USER MOD Single : A 64 TYR OH : rot 180:sc= 0 USER MOD Single : A 69 LYS NZ :NH3+ -117:sc= -0.558 (180deg=-1.26) USER MOD Single : A 70 MET CE :methyl -151:sc= -0.269 (180deg=-1.57!) USER MOD Single : A 71 MET CE :methyl -161:sc= -0.234 (180deg=-0.924) USER MOD Single : A 72 MET CE :methyl -154:sc= -0.0125 (180deg=-0.113) USER MOD Single : A 73 THR OG1 : rot 79:sc= 0.407 USER MOD Single : A 81 ASN :FLIP amide:sc=-0.000421 F(o=-1.6,f=-0.00042) USER MOD Single : A 84 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 107 N GLU A 9 14.281 -1.318 -2.967 1.00 0.00 N ATOM 108 CA GLU A 9 14.018 -0.508 -4.151 1.00 0.00 C ATOM 109 C GLU A 9 12.539 -0.566 -4.516 1.00 0.00 C ATOM 110 O GLU A 9 11.962 0.428 -4.949 1.00 0.00 O ATOM 111 CB GLU A 9 14.870 -1.014 -5.328 1.00 0.00 C ATOM 112 CG GLU A 9 16.253 -0.358 -5.288 1.00 0.00 C ATOM 113 CD GLU A 9 16.959 -0.705 -3.984 1.00 0.00 C ATOM 114 OE1 GLU A 9 16.608 -1.709 -3.393 1.00 0.00 O ATOM 115 OE2 GLU A 9 17.840 0.043 -3.592 1.00 0.00 O ATOM 0 HA GLU A 9 14.283 0.527 -3.935 1.00 0.00 H new ATOM 0 HB2 GLU A 9 14.970 -2.098 -5.276 1.00 0.00 H new ATOM 0 HB3 GLU A 9 14.376 -0.784 -6.272 1.00 0.00 H new ATOM 0 HG2 GLU A 9 16.850 -0.697 -6.135 1.00 0.00 H new ATOM 0 HG3 GLU A 9 16.154 0.724 -5.380 1.00 0.00 H new ATOM 122 N GLU A 10 11.937 -1.736 -4.342 1.00 0.00 N ATOM 123 CA GLU A 10 10.529 -1.908 -4.665 1.00 0.00 C ATOM 124 C GLU A 10 9.665 -1.006 -3.794 1.00 0.00 C ATOM 125 O GLU A 10 8.857 -0.232 -4.299 1.00 0.00 O ATOM 126 CB GLU A 10 10.118 -3.368 -4.447 1.00 0.00 C ATOM 127 CG GLU A 10 8.644 -3.554 -4.825 1.00 0.00 C ATOM 128 CD GLU A 10 8.240 -5.012 -4.653 1.00 0.00 C ATOM 129 OE1 GLU A 10 9.123 -5.854 -4.637 1.00 0.00 O ATOM 130 OE2 GLU A 10 7.051 -5.267 -4.541 1.00 0.00 O ATOM 0 H GLU A 10 12.398 -2.572 -3.982 1.00 0.00 H new ATOM 0 HA GLU A 10 10.381 -1.638 -5.711 1.00 0.00 H new ATOM 0 HB2 GLU A 10 10.744 -4.026 -5.051 1.00 0.00 H new ATOM 0 HB3 GLU A 10 10.274 -3.648 -3.405 1.00 0.00 H new ATOM 0 HG2 GLU A 10 8.017 -2.919 -4.199 1.00 0.00 H new ATOM 0 HG3 GLU A 10 8.483 -3.243 -5.857 1.00 0.00 H new ATOM 137 N LEU A 11 9.836 -1.112 -2.486 1.00 0.00 N ATOM 138 CA LEU A 11 9.051 -0.304 -1.561 1.00 0.00 C ATOM 139 C LEU A 11 9.303 1.175 -1.800 1.00 0.00 C ATOM 140 O LEU A 11 8.369 1.978 -1.786 1.00 0.00 O ATOM 141 CB LEU A 11 9.422 -0.663 -0.112 1.00 0.00 C ATOM 142 CG LEU A 11 8.677 -1.929 0.331 1.00 0.00 C ATOM 143 CD1 LEU A 11 9.331 -3.162 -0.294 1.00 0.00 C ATOM 144 CD2 LEU A 11 8.722 -2.043 1.851 1.00 0.00 C ATOM 0 H LEU A 11 10.504 -1.742 -2.042 1.00 0.00 H new ATOM 0 HA LEU A 11 7.994 -0.512 -1.729 1.00 0.00 H new ATOM 0 HB2 LEU A 11 10.498 -0.820 -0.033 1.00 0.00 H new ATOM 0 HB3 LEU A 11 9.171 0.165 0.551 1.00 0.00 H new ATOM 0 HG LEU A 11 7.640 -1.868 0.002 1.00 0.00 H new ATOM 0 HD11 LEU A 11 8.798 -4.058 0.024 1.00 0.00 H new ATOM 0 HD12 LEU A 11 9.292 -3.083 -1.380 1.00 0.00 H new ATOM 0 HD13 LEU A 11 10.370 -3.225 0.028 1.00 0.00 H new ATOM 0 HD21 LEU A 11 8.192 -2.943 2.164 1.00 0.00 H new ATOM 0 HD22 LEU A 11 9.759 -2.099 2.181 1.00 0.00 H new ATOM 0 HD23 LEU A 11 8.246 -1.169 2.296 1.00 0.00 H new ATOM 156 N LYS A 12 10.558 1.534 -2.017 1.00 0.00 N ATOM 157 CA LYS A 12 10.899 2.929 -2.256 1.00 0.00 C ATOM 158 C LYS A 12 10.329 3.415 -3.581 1.00 0.00 C ATOM 159 O LYS A 12 9.651 4.442 -3.638 1.00 0.00 O ATOM 160 CB LYS A 12 12.428 3.081 -2.262 1.00 0.00 C ATOM 161 CG LYS A 12 12.957 3.175 -0.819 1.00 0.00 C ATOM 162 CD LYS A 12 12.911 4.635 -0.354 1.00 0.00 C ATOM 163 CE LYS A 12 13.397 4.724 1.089 1.00 0.00 C ATOM 164 NZ LYS A 12 13.349 6.143 1.538 1.00 0.00 N ATOM 0 H LYS A 12 11.349 0.890 -2.033 1.00 0.00 H new ATOM 0 HA LYS A 12 10.466 3.534 -1.460 1.00 0.00 H new ATOM 0 HB2 LYS A 12 12.884 2.231 -2.770 1.00 0.00 H new ATOM 0 HB3 LYS A 12 12.710 3.974 -2.820 1.00 0.00 H new ATOM 0 HG2 LYS A 12 12.355 2.552 -0.158 1.00 0.00 H new ATOM 0 HG3 LYS A 12 13.978 2.798 -0.769 1.00 0.00 H new ATOM 0 HD2 LYS A 12 13.536 5.253 -0.998 1.00 0.00 H new ATOM 0 HD3 LYS A 12 11.894 5.021 -0.431 1.00 0.00 H new ATOM 0 HE2 LYS A 12 12.773 4.105 1.734 1.00 0.00 H new ATOM 0 HE3 LYS A 12 14.414 4.340 1.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 13.680 6.207 2.522 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 13.962 6.721 0.928 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 12.372 6.493 1.478 1.00 0.00 H new ATOM 178 N GLU A 13 10.607 2.675 -4.641 1.00 0.00 N ATOM 179 CA GLU A 13 10.126 3.048 -5.963 1.00 0.00 C ATOM 180 C GLU A 13 8.610 2.954 -6.030 1.00 0.00 C ATOM 181 O GLU A 13 7.948 3.843 -6.572 1.00 0.00 O ATOM 182 CB GLU A 13 10.741 2.128 -7.022 1.00 0.00 C ATOM 183 CG GLU A 13 12.241 2.416 -7.148 1.00 0.00 C ATOM 184 CD GLU A 13 12.891 1.403 -8.085 1.00 0.00 C ATOM 185 OE1 GLU A 13 12.185 0.532 -8.566 1.00 0.00 O ATOM 186 OE2 GLU A 13 14.086 1.510 -8.304 1.00 0.00 O ATOM 0 H GLU A 13 11.159 1.818 -4.614 1.00 0.00 H new ATOM 0 HA GLU A 13 10.423 4.079 -6.157 1.00 0.00 H new ATOM 0 HB2 GLU A 13 10.583 1.085 -6.748 1.00 0.00 H new ATOM 0 HB3 GLU A 13 10.249 2.283 -7.982 1.00 0.00 H new ATOM 0 HG2 GLU A 13 12.395 3.426 -7.528 1.00 0.00 H new ATOM 0 HG3 GLU A 13 12.712 2.370 -6.166 1.00 0.00 H new ATOM 193 N ALA A 14 8.064 1.876 -5.468 1.00 0.00 N ATOM 194 CA ALA A 14 6.621 1.671 -5.468 1.00 0.00 C ATOM 195 C ALA A 14 5.913 2.742 -4.642 1.00 0.00 C ATOM 196 O ALA A 14 4.943 3.360 -5.088 1.00 0.00 O ATOM 197 CB ALA A 14 6.289 0.290 -4.901 1.00 0.00 C ATOM 0 H ALA A 14 8.598 1.137 -5.010 1.00 0.00 H new ATOM 0 HA ALA A 14 6.272 1.740 -6.498 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.209 0.145 -4.905 1.00 0.00 H new ATOM 0 HB2 ALA A 14 6.760 -0.478 -5.514 1.00 0.00 H new ATOM 0 HB3 ALA A 14 6.661 0.217 -3.879 1.00 0.00 H new ATOM 203 N PHE A 15 6.391 2.947 -3.425 1.00 0.00 N ATOM 204 CA PHE A 15 5.787 3.936 -2.540 1.00 0.00 C ATOM 205 C PHE A 15 5.977 5.338 -3.100 1.00 0.00 C ATOM 206 O PHE A 15 5.195 6.247 -2.810 1.00 0.00 O ATOM 207 CB PHE A 15 6.420 3.856 -1.152 1.00 0.00 C ATOM 208 CG PHE A 15 5.711 4.807 -0.216 1.00 0.00 C ATOM 209 CD1 PHE A 15 6.044 6.166 -0.214 1.00 0.00 C ATOM 210 CD2 PHE A 15 4.720 4.328 0.651 1.00 0.00 C ATOM 211 CE1 PHE A 15 5.390 7.048 0.655 1.00 0.00 C ATOM 212 CE2 PHE A 15 4.065 5.209 1.518 1.00 0.00 C ATOM 213 CZ PHE A 15 4.399 6.569 1.520 1.00 0.00 C ATOM 0 H PHE A 15 7.187 2.448 -3.028 1.00 0.00 H new ATOM 0 HA PHE A 15 4.721 3.723 -2.466 1.00 0.00 H new ATOM 0 HB2 PHE A 15 6.355 2.837 -0.770 1.00 0.00 H new ATOM 0 HB3 PHE A 15 7.479 4.108 -1.209 1.00 0.00 H new ATOM 0 HD1 PHE A 15 6.807 6.535 -0.884 1.00 0.00 H new ATOM 0 HD2 PHE A 15 4.462 3.279 0.650 1.00 0.00 H new ATOM 0 HE1 PHE A 15 5.650 8.096 0.658 1.00 0.00 H new ATOM 0 HE2 PHE A 15 3.301 4.840 2.186 1.00 0.00 H new ATOM 0 HZ PHE A 15 3.892 7.248 2.189 1.00 0.00 H new ATOM 223 N LYS A 16 7.029 5.516 -3.888 1.00 0.00 N ATOM 224 CA LYS A 16 7.318 6.816 -4.472 1.00 0.00 C ATOM 225 C LYS A 16 6.350 7.162 -5.590 1.00 0.00 C ATOM 226 O LYS A 16 5.997 8.327 -5.783 1.00 0.00 O ATOM 227 CB LYS A 16 8.749 6.834 -5.020 1.00 0.00 C ATOM 228 CG LYS A 16 9.038 8.171 -5.718 1.00 0.00 C ATOM 229 CD LYS A 16 8.815 9.324 -4.735 1.00 0.00 C ATOM 230 CE LYS A 16 9.535 10.574 -5.233 1.00 0.00 C ATOM 231 NZ LYS A 16 9.383 11.664 -4.229 1.00 0.00 N ATOM 0 H LYS A 16 7.692 4.781 -4.136 1.00 0.00 H new ATOM 0 HA LYS A 16 7.207 7.561 -3.684 1.00 0.00 H new ATOM 0 HB2 LYS A 16 9.459 6.680 -4.207 1.00 0.00 H new ATOM 0 HB3 LYS A 16 8.886 6.012 -5.723 1.00 0.00 H new ATOM 0 HG2 LYS A 16 10.064 8.186 -6.085 1.00 0.00 H new ATOM 0 HG3 LYS A 16 8.388 8.288 -6.585 1.00 0.00 H new ATOM 0 HD2 LYS A 16 7.749 9.524 -4.631 1.00 0.00 H new ATOM 0 HD3 LYS A 16 9.185 9.049 -3.747 1.00 0.00 H new ATOM 0 HE2 LYS A 16 10.591 10.359 -5.396 1.00 0.00 H new ATOM 0 HE3 LYS A 16 9.122 10.887 -6.192 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 9.171 12.558 -4.716 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 8.605 11.431 -3.579 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 10.266 11.765 -3.689 1.00 0.00 H new ATOM 245 N VAL A 17 5.925 6.146 -6.331 1.00 0.00 N ATOM 246 CA VAL A 17 4.995 6.361 -7.441 1.00 0.00 C ATOM 247 C VAL A 17 3.553 6.359 -6.953 1.00 0.00 C ATOM 248 O VAL A 17 2.676 6.958 -7.573 1.00 0.00 O ATOM 249 CB VAL A 17 5.190 5.275 -8.497 1.00 0.00 C ATOM 250 CG1 VAL A 17 6.620 5.356 -9.046 1.00 0.00 C ATOM 251 CG2 VAL A 17 4.974 3.907 -7.862 1.00 0.00 C ATOM 0 H VAL A 17 6.203 5.175 -6.189 1.00 0.00 H new ATOM 0 HA VAL A 17 5.204 7.336 -7.881 1.00 0.00 H new ATOM 0 HB VAL A 17 4.475 5.420 -9.307 1.00 0.00 H new ATOM 0 HG11 VAL A 17 6.764 4.583 -9.800 1.00 0.00 H new ATOM 0 HG12 VAL A 17 6.782 6.336 -9.495 1.00 0.00 H new ATOM 0 HG13 VAL A 17 7.331 5.207 -8.233 1.00 0.00 H new ATOM 0 HG21 VAL A 17 5.113 3.131 -8.614 1.00 0.00 H new ATOM 0 HG22 VAL A 17 5.692 3.763 -7.055 1.00 0.00 H new ATOM 0 HG23 VAL A 17 3.962 3.847 -7.462 1.00 0.00 H new ATOM 261 N PHE A 18 3.314 5.674 -5.842 1.00 0.00 N ATOM 262 CA PHE A 18 1.968 5.600 -5.284 1.00 0.00 C ATOM 263 C PHE A 18 1.462 6.987 -4.913 1.00 0.00 C ATOM 264 O PHE A 18 0.313 7.331 -5.187 1.00 0.00 O ATOM 265 CB PHE A 18 1.965 4.682 -4.038 1.00 0.00 C ATOM 266 CG PHE A 18 1.093 3.475 -4.284 1.00 0.00 C ATOM 267 CD1 PHE A 18 -0.299 3.617 -4.274 1.00 0.00 C ATOM 268 CD2 PHE A 18 1.670 2.226 -4.526 1.00 0.00 C ATOM 269 CE1 PHE A 18 -1.117 2.507 -4.504 1.00 0.00 C ATOM 270 CE2 PHE A 18 0.853 1.115 -4.758 1.00 0.00 C ATOM 271 CZ PHE A 18 -0.540 1.256 -4.747 1.00 0.00 C ATOM 0 H PHE A 18 4.024 5.167 -5.314 1.00 0.00 H new ATOM 0 HA PHE A 18 1.302 5.182 -6.039 1.00 0.00 H new ATOM 0 HB2 PHE A 18 2.982 4.365 -3.808 1.00 0.00 H new ATOM 0 HB3 PHE A 18 1.600 5.233 -3.172 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -0.742 4.585 -4.089 1.00 0.00 H new ATOM 0 HD2 PHE A 18 2.745 2.119 -4.534 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -2.192 2.615 -4.494 1.00 0.00 H new ATOM 0 HE2 PHE A 18 1.296 0.148 -4.946 1.00 0.00 H new ATOM 0 HZ PHE A 18 -1.170 0.397 -4.926 1.00 0.00 H new ATOM 281 N ASP A 19 2.324 7.772 -4.281 1.00 0.00 N ATOM 282 CA ASP A 19 1.950 9.118 -3.867 1.00 0.00 C ATOM 283 C ASP A 19 2.160 10.106 -5.007 1.00 0.00 C ATOM 284 O ASP A 19 3.213 10.731 -5.115 1.00 0.00 O ATOM 285 CB ASP A 19 2.788 9.545 -2.662 1.00 0.00 C ATOM 286 CG ASP A 19 2.177 10.785 -2.015 1.00 0.00 C ATOM 287 OD1 ASP A 19 0.962 10.916 -2.051 1.00 0.00 O ATOM 288 OD2 ASP A 19 2.931 11.588 -1.493 1.00 0.00 O ATOM 0 H ASP A 19 3.279 7.503 -4.045 1.00 0.00 H new ATOM 0 HA ASP A 19 0.895 9.113 -3.594 1.00 0.00 H new ATOM 0 HB2 ASP A 19 2.837 8.733 -1.937 1.00 0.00 H new ATOM 0 HB3 ASP A 19 3.811 9.755 -2.976 1.00 0.00 H new ATOM 293 N LYS A 20 1.152 10.236 -5.860 1.00 0.00 N ATOM 294 CA LYS A 20 1.237 11.145 -6.994 1.00 0.00 C ATOM 295 C LYS A 20 1.494 12.564 -6.507 1.00 0.00 C ATOM 296 O LYS A 20 2.286 13.298 -7.097 1.00 0.00 O ATOM 297 CB LYS A 20 -0.066 11.109 -7.796 1.00 0.00 C ATOM 298 CG LYS A 20 -0.214 9.747 -8.479 1.00 0.00 C ATOM 299 CD LYS A 20 -1.401 9.781 -9.444 1.00 0.00 C ATOM 300 CE LYS A 20 -2.707 9.940 -8.659 1.00 0.00 C ATOM 301 NZ LYS A 20 -3.855 9.546 -9.519 1.00 0.00 N ATOM 0 H LYS A 20 0.271 9.727 -5.789 1.00 0.00 H new ATOM 0 HA LYS A 20 2.061 10.829 -7.633 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.915 11.290 -7.137 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.067 11.903 -8.543 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.700 9.499 -9.019 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.363 8.968 -7.731 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.286 10.606 -10.147 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.429 8.864 -10.032 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.682 9.321 -7.762 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.823 10.973 -8.331 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -4.745 9.827 -9.060 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -3.777 10.020 -10.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.847 8.515 -9.658 1.00 0.00 H new ATOM 315 N ASP A 21 0.822 12.945 -5.427 1.00 0.00 N ATOM 316 CA ASP A 21 0.991 14.280 -4.869 1.00 0.00 C ATOM 317 C ASP A 21 2.428 14.476 -4.396 1.00 0.00 C ATOM 318 O ASP A 21 2.944 15.591 -4.414 1.00 0.00 O ATOM 319 CB ASP A 21 0.047 14.468 -3.688 1.00 0.00 C ATOM 320 CG ASP A 21 -1.354 13.999 -4.051 1.00 0.00 C ATOM 321 OD1 ASP A 21 -1.716 14.111 -5.211 1.00 0.00 O ATOM 322 OD2 ASP A 21 -2.046 13.531 -3.156 1.00 0.00 O ATOM 0 H ASP A 21 0.160 12.354 -4.924 1.00 0.00 H new ATOM 0 HA ASP A 21 0.763 15.013 -5.643 1.00 0.00 H new ATOM 0 HB2 ASP A 21 0.414 13.908 -2.828 1.00 0.00 H new ATOM 0 HB3 ASP A 21 0.022 15.518 -3.397 1.00 0.00 H new ATOM 327 N GLN A 22 3.059 13.384 -3.971 1.00 0.00 N ATOM 328 CA GLN A 22 4.441 13.444 -3.494 1.00 0.00 C ATOM 329 C GLN A 22 4.511 14.130 -2.133 1.00 0.00 C ATOM 330 O GLN A 22 5.506 14.773 -1.796 1.00 0.00 O ATOM 331 CB GLN A 22 5.312 14.213 -4.500 1.00 0.00 C ATOM 332 CG GLN A 22 6.778 13.803 -4.337 1.00 0.00 C ATOM 333 CD GLN A 22 7.664 14.676 -5.215 1.00 0.00 C ATOM 334 OE1 GLN A 22 8.564 14.117 -5.974 1.00 0.00 O flip ATOM 335 NE2 GLN A 22 7.530 15.899 -5.212 1.00 0.00 N flip ATOM 0 H GLN A 22 2.641 12.454 -3.946 1.00 0.00 H new ATOM 0 HA GLN A 22 4.813 12.424 -3.395 1.00 0.00 H new ATOM 0 HB2 GLN A 22 4.978 14.006 -5.517 1.00 0.00 H new ATOM 0 HB3 GLN A 22 5.205 15.286 -4.342 1.00 0.00 H new ATOM 0 HG2 GLN A 22 7.077 13.900 -3.293 1.00 0.00 H new ATOM 0 HG3 GLN A 22 6.903 12.755 -4.608 1.00 0.00 H new ATOM 0 HE21 GLN A 22 6.825 16.333 -4.617 1.00 0.00 H new ATOM 0 HE22 GLN A 22 8.124 16.479 -5.805 1.00 0.00 H new ATOM 344 N ASN A 23 3.446 13.997 -1.351 1.00 0.00 N ATOM 345 CA ASN A 23 3.396 14.614 -0.030 1.00 0.00 C ATOM 346 C ASN A 23 3.971 13.664 1.016 1.00 0.00 C ATOM 347 O ASN A 23 3.906 13.938 2.215 1.00 0.00 O ATOM 348 CB ASN A 23 1.945 14.956 0.331 1.00 0.00 C ATOM 349 CG ASN A 23 1.202 15.453 -0.900 1.00 0.00 C ATOM 350 OD1 ASN A 23 0.000 15.208 -1.035 1.00 0.00 O ATOM 351 ND2 ASN A 23 1.848 16.136 -1.811 1.00 0.00 N ATOM 0 H ASN A 23 2.610 13.471 -1.606 1.00 0.00 H new ATOM 0 HA ASN A 23 3.990 15.528 -0.047 1.00 0.00 H new ATOM 0 HB2 ASN A 23 1.446 14.076 0.736 1.00 0.00 H new ATOM 0 HB3 ASN A 23 1.926 15.719 1.109 1.00 0.00 H new ATOM 0 HD21 ASN A 23 1.358 16.470 -2.641 1.00 0.00 H new ATOM 0 HD22 ASN A 23 2.841 16.334 -1.691 1.00 0.00 H new ATOM 358 N GLY A 24 4.526 12.548 0.558 1.00 0.00 N ATOM 359 CA GLY A 24 5.105 11.566 1.464 1.00 0.00 C ATOM 360 C GLY A 24 4.014 10.742 2.134 1.00 0.00 C ATOM 361 O GLY A 24 4.269 9.652 2.640 1.00 0.00 O ATOM 0 H GLY A 24 4.587 12.302 -0.430 1.00 0.00 H new ATOM 0 HA2 GLY A 24 5.778 10.908 0.914 1.00 0.00 H new ATOM 0 HA3 GLY A 24 5.703 12.072 2.222 1.00 0.00 H new ATOM 365 N TYR A 25 2.791 11.271 2.130 1.00 0.00 N ATOM 366 CA TYR A 25 1.653 10.582 2.742 1.00 0.00 C ATOM 367 C TYR A 25 0.672 10.127 1.671 1.00 0.00 C ATOM 368 O TYR A 25 0.480 10.804 0.651 1.00 0.00 O ATOM 369 CB TYR A 25 0.943 11.514 3.723 1.00 0.00 C ATOM 370 CG TYR A 25 1.859 11.819 4.886 1.00 0.00 C ATOM 371 CD1 TYR A 25 1.972 10.911 5.944 1.00 0.00 C ATOM 372 CD2 TYR A 25 2.596 13.008 4.902 1.00 0.00 C ATOM 373 CE1 TYR A 25 2.823 11.192 7.020 1.00 0.00 C ATOM 374 CE2 TYR A 25 3.446 13.290 5.978 1.00 0.00 C ATOM 375 CZ TYR A 25 3.560 12.381 7.036 1.00 0.00 C ATOM 376 OH TYR A 25 4.398 12.659 8.098 1.00 0.00 O ATOM 0 H TYR A 25 2.562 12.172 1.711 1.00 0.00 H new ATOM 0 HA TYR A 25 2.024 9.709 3.278 1.00 0.00 H new ATOM 0 HB2 TYR A 25 0.657 12.438 3.220 1.00 0.00 H new ATOM 0 HB3 TYR A 25 0.025 11.049 4.082 1.00 0.00 H new ATOM 0 HD1 TYR A 25 1.403 9.993 5.931 1.00 0.00 H new ATOM 0 HD2 TYR A 25 2.509 13.708 4.084 1.00 0.00 H new ATOM 0 HE1 TYR A 25 2.910 10.491 7.837 1.00 0.00 H new ATOM 0 HE2 TYR A 25 4.014 14.209 5.992 1.00 0.00 H new ATOM 0 HH TYR A 25 4.836 13.523 7.952 1.00 0.00 H new ATOM 386 N ILE A 26 0.049 8.973 1.907 1.00 0.00 N ATOM 387 CA ILE A 26 -0.918 8.417 0.959 1.00 0.00 C ATOM 388 C ILE A 26 -2.328 8.522 1.516 1.00 0.00 C ATOM 389 O ILE A 26 -2.547 8.355 2.715 1.00 0.00 O ATOM 390 CB ILE A 26 -0.589 6.953 0.672 1.00 0.00 C ATOM 391 CG1 ILE A 26 0.778 6.864 -0.011 1.00 0.00 C ATOM 392 CG2 ILE A 26 -1.660 6.363 -0.248 1.00 0.00 C ATOM 393 CD1 ILE A 26 1.231 5.404 -0.051 1.00 0.00 C ATOM 0 H ILE A 26 0.195 8.406 2.742 1.00 0.00 H new ATOM 0 HA ILE A 26 -0.860 8.988 0.032 1.00 0.00 H new ATOM 0 HB ILE A 26 -0.565 6.393 1.607 1.00 0.00 H new ATOM 0 HG12 ILE A 26 0.718 7.266 -1.023 1.00 0.00 H new ATOM 0 HG13 ILE A 26 1.507 7.468 0.529 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -1.427 5.318 -0.454 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -2.633 6.429 0.238 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -1.683 6.921 -1.184 1.00 0.00 H new ATOM 0 HD11 ILE A 26 2.204 5.338 -0.537 1.00 0.00 H new ATOM 0 HD12 ILE A 26 1.306 5.018 0.966 1.00 0.00 H new ATOM 0 HD13 ILE A 26 0.506 4.813 -0.610 1.00 0.00 H new ATOM 405 N SER A 27 -3.285 8.811 0.636 1.00 0.00 N ATOM 406 CA SER A 27 -4.685 8.946 1.043 1.00 0.00 C ATOM 407 C SER A 27 -5.558 7.956 0.280 1.00 0.00 C ATOM 408 O SER A 27 -5.062 6.974 -0.271 1.00 0.00 O ATOM 409 CB SER A 27 -5.170 10.368 0.773 1.00 0.00 C ATOM 410 OG SER A 27 -6.517 10.492 1.211 1.00 0.00 O ATOM 0 H SER A 27 -3.119 8.956 -0.360 1.00 0.00 H new ATOM 0 HA SER A 27 -4.758 8.734 2.110 1.00 0.00 H new ATOM 0 HB2 SER A 27 -4.538 11.086 1.295 1.00 0.00 H new ATOM 0 HB3 SER A 27 -5.098 10.594 -0.291 1.00 0.00 H new ATOM 0 HG SER A 27 -6.833 11.404 1.042 1.00 0.00 H new ATOM 416 N ALA A 28 -6.859 8.219 0.258 1.00 0.00 N ATOM 417 CA ALA A 28 -7.798 7.344 -0.438 1.00 0.00 C ATOM 418 C ALA A 28 -7.874 7.712 -1.917 1.00 0.00 C ATOM 419 O ALA A 28 -7.993 6.838 -2.777 1.00 0.00 O ATOM 420 CB ALA A 28 -9.188 7.464 0.197 1.00 0.00 C ATOM 0 H ALA A 28 -7.287 9.026 0.711 1.00 0.00 H new ATOM 0 HA ALA A 28 -7.447 6.316 -0.350 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -9.885 6.809 -0.326 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -9.135 7.173 1.246 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -9.534 8.495 0.123 1.00 0.00 H new ATOM 426 N SER A 29 -7.813 9.006 -2.203 1.00 0.00 N ATOM 427 CA SER A 29 -7.888 9.474 -3.580 1.00 0.00 C ATOM 428 C SER A 29 -6.730 8.918 -4.400 1.00 0.00 C ATOM 429 O SER A 29 -6.909 8.499 -5.547 1.00 0.00 O ATOM 430 CB SER A 29 -7.846 11.004 -3.614 1.00 0.00 C ATOM 431 OG SER A 29 -6.637 11.454 -3.020 1.00 0.00 O ATOM 0 H SER A 29 -7.713 9.744 -1.506 1.00 0.00 H new ATOM 0 HA SER A 29 -8.826 9.124 -4.011 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.913 11.358 -4.643 1.00 0.00 H new ATOM 0 HB3 SER A 29 -8.702 11.415 -3.079 1.00 0.00 H new ATOM 0 HG SER A 29 -6.606 12.433 -3.042 1.00 0.00 H new ATOM 437 N GLU A 30 -5.539 8.912 -3.807 1.00 0.00 N ATOM 438 CA GLU A 30 -4.360 8.405 -4.493 1.00 0.00 C ATOM 439 C GLU A 30 -4.420 6.889 -4.622 1.00 0.00 C ATOM 440 O GLU A 30 -4.158 6.330 -5.688 1.00 0.00 O ATOM 441 CB GLU A 30 -3.102 8.805 -3.718 1.00 0.00 C ATOM 442 CG GLU A 30 -2.908 10.320 -3.804 1.00 0.00 C ATOM 443 CD GLU A 30 -1.757 10.748 -2.903 1.00 0.00 C ATOM 444 OE1 GLU A 30 -1.736 10.322 -1.759 1.00 0.00 O ATOM 445 OE2 GLU A 30 -0.916 11.503 -3.359 1.00 0.00 O ATOM 0 H GLU A 30 -5.368 9.250 -2.860 1.00 0.00 H new ATOM 0 HA GLU A 30 -4.329 8.837 -5.493 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -3.191 8.498 -2.676 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -2.232 8.293 -4.128 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -2.702 10.611 -4.834 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -3.824 10.830 -3.505 1.00 0.00 H new ATOM 452 N LEU A 31 -4.762 6.224 -3.526 1.00 0.00 N ATOM 453 CA LEU A 31 -4.839 4.775 -3.527 1.00 0.00 C ATOM 454 C LEU A 31 -5.897 4.296 -4.507 1.00 0.00 C ATOM 455 O LEU A 31 -5.680 3.344 -5.258 1.00 0.00 O ATOM 456 CB LEU A 31 -5.158 4.268 -2.120 1.00 0.00 C ATOM 457 CG LEU A 31 -4.764 2.768 -1.982 1.00 0.00 C ATOM 458 CD1 LEU A 31 -4.047 2.539 -0.651 1.00 0.00 C ATOM 459 CD2 LEU A 31 -6.024 1.896 -2.043 1.00 0.00 C ATOM 0 H LEU A 31 -4.988 6.663 -2.634 1.00 0.00 H new ATOM 0 HA LEU A 31 -3.874 4.376 -3.840 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -4.619 4.862 -1.382 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -6.221 4.392 -1.914 1.00 0.00 H new ATOM 0 HG LEU A 31 -4.096 2.498 -2.800 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -3.774 1.488 -0.561 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -3.147 3.152 -0.613 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -4.708 2.814 0.171 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -5.745 0.847 -1.946 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -6.696 2.170 -1.229 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -6.528 2.051 -2.997 1.00 0.00 H new ATOM 471 N ARG A 32 -7.042 4.963 -4.499 1.00 0.00 N ATOM 472 CA ARG A 32 -8.119 4.609 -5.403 1.00 0.00 C ATOM 473 C ARG A 32 -7.685 4.788 -6.851 1.00 0.00 C ATOM 474 O ARG A 32 -7.930 3.923 -7.690 1.00 0.00 O ATOM 475 CB ARG A 32 -9.342 5.493 -5.125 1.00 0.00 C ATOM 476 CG ARG A 32 -10.389 5.299 -6.229 1.00 0.00 C ATOM 477 CD ARG A 32 -11.641 6.092 -5.896 1.00 0.00 C ATOM 478 NE ARG A 32 -11.324 7.510 -5.763 1.00 0.00 N ATOM 479 CZ ARG A 32 -12.236 8.383 -5.345 1.00 0.00 C ATOM 480 NH1 ARG A 32 -13.443 7.978 -5.048 1.00 0.00 N ATOM 481 NH2 ARG A 32 -11.927 9.647 -5.228 1.00 0.00 N ATOM 0 H ARG A 32 -7.246 5.747 -3.879 1.00 0.00 H new ATOM 0 HA ARG A 32 -8.377 3.563 -5.239 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -9.772 5.240 -4.156 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -9.042 6.540 -5.077 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -9.985 5.625 -7.187 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -10.633 4.241 -6.329 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -12.387 5.951 -6.678 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -12.078 5.722 -4.968 1.00 0.00 H new ATOM 0 HE ARG A 32 -10.386 7.838 -5.995 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -13.686 6.991 -5.137 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -14.142 8.649 -4.727 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -10.985 9.965 -5.457 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -12.627 10.316 -4.907 1.00 0.00 H new ATOM 495 N HIS A 33 -7.057 5.919 -7.140 1.00 0.00 N ATOM 496 CA HIS A 33 -6.622 6.200 -8.501 1.00 0.00 C ATOM 497 C HIS A 33 -5.689 5.105 -9.007 1.00 0.00 C ATOM 498 O HIS A 33 -5.800 4.653 -10.146 1.00 0.00 O ATOM 499 CB HIS A 33 -5.904 7.551 -8.550 1.00 0.00 C ATOM 500 CG HIS A 33 -6.908 8.661 -8.397 1.00 0.00 C ATOM 501 ND1 HIS A 33 -6.804 9.929 -7.883 1.00 0.00 N flip ATOM 502 CD2 HIS A 33 -8.223 8.527 -8.810 1.00 0.00 C flip ATOM 503 CE1 HIS A 33 -8.034 10.574 -7.975 1.00 0.00 C flip ATOM 504 NE2 HIS A 33 -8.854 9.684 -8.541 1.00 0.00 N flip ATOM 0 H HIS A 33 -6.839 6.648 -6.461 1.00 0.00 H new ATOM 0 HA HIS A 33 -7.502 6.232 -9.143 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -5.160 7.608 -7.756 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -5.371 7.657 -9.495 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -8.662 7.652 -9.266 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -8.274 11.578 -7.657 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -9.838 9.860 -8.744 1.00 0.00 H new ATOM 512 N VAL A 34 -4.770 4.684 -8.147 1.00 0.00 N ATOM 513 CA VAL A 34 -3.820 3.637 -8.510 1.00 0.00 C ATOM 514 C VAL A 34 -4.546 2.317 -8.740 1.00 0.00 C ATOM 515 O VAL A 34 -4.226 1.569 -9.666 1.00 0.00 O ATOM 516 CB VAL A 34 -2.772 3.469 -7.406 1.00 0.00 C ATOM 517 CG1 VAL A 34 -1.859 2.285 -7.740 1.00 0.00 C ATOM 518 CG2 VAL A 34 -1.931 4.745 -7.304 1.00 0.00 C ATOM 0 H VAL A 34 -4.661 5.047 -7.200 1.00 0.00 H new ATOM 0 HA VAL A 34 -3.320 3.929 -9.434 1.00 0.00 H new ATOM 0 HB VAL A 34 -3.274 3.284 -6.456 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.114 2.167 -6.953 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -2.455 1.376 -7.815 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -1.357 2.469 -8.690 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -1.185 4.627 -6.519 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -1.431 4.928 -8.255 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.578 5.589 -7.066 1.00 0.00 H new ATOM 528 N MET A 35 -5.522 2.028 -7.884 1.00 0.00 N ATOM 529 CA MET A 35 -6.279 0.789 -8.000 1.00 0.00 C ATOM 530 C MET A 35 -7.013 0.737 -9.334 1.00 0.00 C ATOM 531 O MET A 35 -7.045 -0.300 -9.994 1.00 0.00 O ATOM 532 CB MET A 35 -7.288 0.690 -6.846 1.00 0.00 C ATOM 533 CG MET A 35 -6.564 0.290 -5.559 1.00 0.00 C ATOM 534 SD MET A 35 -6.011 -1.428 -5.690 1.00 0.00 S ATOM 535 CE MET A 35 -5.711 -1.707 -3.928 1.00 0.00 C ATOM 0 H MET A 35 -5.804 2.629 -7.110 1.00 0.00 H new ATOM 0 HA MET A 35 -5.587 -0.052 -7.950 1.00 0.00 H new ATOM 0 HB2 MET A 35 -7.792 1.646 -6.708 1.00 0.00 H new ATOM 0 HB3 MET A 35 -8.057 -0.044 -7.085 1.00 0.00 H new ATOM 0 HG2 MET A 35 -5.710 0.946 -5.390 1.00 0.00 H new ATOM 0 HG3 MET A 35 -7.229 0.405 -4.703 1.00 0.00 H new ATOM 0 HE1 MET A 35 -5.564 -2.772 -3.748 1.00 0.00 H new ATOM 0 HE2 MET A 35 -4.820 -1.160 -3.620 1.00 0.00 H new ATOM 0 HE3 MET A 35 -6.568 -1.357 -3.353 1.00 0.00 H new ATOM 545 N ILE A 36 -7.601 1.862 -9.727 1.00 0.00 N ATOM 546 CA ILE A 36 -8.326 1.924 -10.989 1.00 0.00 C ATOM 547 C ILE A 36 -7.370 1.754 -12.163 1.00 0.00 C ATOM 548 O ILE A 36 -7.656 1.024 -13.110 1.00 0.00 O ATOM 549 CB ILE A 36 -9.056 3.266 -11.105 1.00 0.00 C ATOM 550 CG1 ILE A 36 -10.142 3.349 -10.021 1.00 0.00 C ATOM 551 CG2 ILE A 36 -9.707 3.389 -12.484 1.00 0.00 C ATOM 552 CD1 ILE A 36 -11.188 2.231 -10.203 1.00 0.00 C ATOM 0 H ILE A 36 -7.590 2.733 -9.197 1.00 0.00 H new ATOM 0 HA ILE A 36 -9.054 1.113 -11.011 1.00 0.00 H new ATOM 0 HB ILE A 36 -8.339 4.077 -10.974 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -9.684 3.267 -9.035 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -10.632 4.322 -10.065 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -10.224 4.346 -12.558 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -8.939 3.331 -13.255 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -10.423 2.578 -12.622 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -11.946 2.311 -9.424 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -11.661 2.330 -11.180 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -10.698 1.260 -10.134 1.00 0.00 H new ATOM 564 N ASN A 37 -6.230 2.430 -12.087 1.00 0.00 N ATOM 565 CA ASN A 37 -5.232 2.351 -13.145 1.00 0.00 C ATOM 566 C ASN A 37 -4.747 0.912 -13.293 1.00 0.00 C ATOM 567 O ASN A 37 -4.376 0.480 -14.383 1.00 0.00 O ATOM 568 CB ASN A 37 -4.050 3.268 -12.824 1.00 0.00 C ATOM 569 CG ASN A 37 -4.437 4.720 -13.078 1.00 0.00 C ATOM 570 OD1 ASN A 37 -5.402 4.993 -13.791 1.00 0.00 O ATOM 571 ND2 ASN A 37 -3.736 5.675 -12.531 1.00 0.00 N ATOM 0 H ASN A 37 -5.975 3.036 -11.307 1.00 0.00 H new ATOM 0 HA ASN A 37 -5.685 2.674 -14.082 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -3.750 3.139 -11.784 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -3.192 2.998 -13.439 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -3.988 6.650 -12.694 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -2.936 5.447 -11.940 1.00 0.00 H new ATOM 578 N LEU A 38 -4.755 0.176 -12.185 1.00 0.00 N ATOM 579 CA LEU A 38 -4.315 -1.214 -12.203 1.00 0.00 C ATOM 580 C LEU A 38 -5.397 -2.112 -12.788 1.00 0.00 C ATOM 581 O LEU A 38 -5.243 -3.332 -12.837 1.00 0.00 O ATOM 582 CB LEU A 38 -3.980 -1.673 -10.779 1.00 0.00 C ATOM 583 CG LEU A 38 -2.641 -1.065 -10.343 1.00 0.00 C ATOM 584 CD1 LEU A 38 -2.475 -1.233 -8.830 1.00 0.00 C ATOM 585 CD2 LEU A 38 -1.475 -1.766 -11.069 1.00 0.00 C ATOM 0 H LEU A 38 -5.058 0.515 -11.272 1.00 0.00 H new ATOM 0 HA LEU A 38 -3.425 -1.286 -12.828 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -4.770 -1.368 -10.093 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -3.927 -2.761 -10.740 1.00 0.00 H new ATOM 0 HG LEU A 38 -2.632 -0.006 -10.600 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -1.524 -0.801 -8.518 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -3.290 -0.724 -8.316 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -2.493 -2.293 -8.578 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -0.530 -1.325 -10.751 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -1.480 -2.828 -10.825 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -1.589 -1.641 -12.146 1.00 0.00 H new ATOM 597 N GLY A 39 -6.488 -1.501 -13.229 1.00 0.00 N ATOM 598 CA GLY A 39 -7.588 -2.255 -13.813 1.00 0.00 C ATOM 599 C GLY A 39 -8.423 -2.921 -12.728 1.00 0.00 C ATOM 600 O GLY A 39 -9.156 -3.871 -12.994 1.00 0.00 O ATOM 0 H GLY A 39 -6.635 -0.492 -13.194 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -8.217 -1.590 -14.405 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -7.196 -3.012 -14.492 1.00 0.00 H new ATOM 604 N GLU A 40 -8.307 -2.417 -11.501 1.00 0.00 N ATOM 605 CA GLU A 40 -9.056 -2.975 -10.372 1.00 0.00 C ATOM 606 C GLU A 40 -10.138 -2.000 -9.923 1.00 0.00 C ATOM 607 O GLU A 40 -9.869 -0.819 -9.711 1.00 0.00 O ATOM 608 CB GLU A 40 -8.108 -3.247 -9.209 1.00 0.00 C ATOM 609 CG GLU A 40 -7.097 -4.322 -9.616 1.00 0.00 C ATOM 610 CD GLU A 40 -6.083 -4.535 -8.498 1.00 0.00 C ATOM 611 OE1 GLU A 40 -6.270 -3.960 -7.438 1.00 0.00 O ATOM 612 OE2 GLU A 40 -5.137 -5.272 -8.717 1.00 0.00 O ATOM 0 H GLU A 40 -7.706 -1.628 -11.262 1.00 0.00 H new ATOM 0 HA GLU A 40 -9.524 -3.907 -10.689 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -7.588 -2.331 -8.928 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -8.672 -3.575 -8.335 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -7.615 -5.257 -9.831 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -6.585 -4.023 -10.531 1.00 0.00 H new ATOM 619 N LYS A 41 -11.362 -2.502 -9.790 1.00 0.00 N ATOM 620 CA LYS A 41 -12.485 -1.662 -9.377 1.00 0.00 C ATOM 621 C LYS A 41 -12.834 -1.924 -7.921 1.00 0.00 C ATOM 622 O LYS A 41 -13.584 -2.846 -7.611 1.00 0.00 O ATOM 623 CB LYS A 41 -13.706 -1.967 -10.245 1.00 0.00 C ATOM 624 CG LYS A 41 -13.311 -1.936 -11.724 1.00 0.00 C ATOM 625 CD LYS A 41 -12.857 -0.524 -12.111 1.00 0.00 C ATOM 626 CE LYS A 41 -12.869 -0.379 -13.633 1.00 0.00 C ATOM 627 NZ LYS A 41 -11.823 -1.262 -14.223 1.00 0.00 N ATOM 0 H LYS A 41 -11.602 -3.479 -9.960 1.00 0.00 H new ATOM 0 HA LYS A 41 -12.198 -0.617 -9.496 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -14.111 -2.946 -9.988 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -14.492 -1.236 -10.053 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -12.509 -2.650 -11.911 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -14.156 -2.238 -12.342 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -13.517 0.217 -11.660 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -11.855 -0.335 -11.726 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -13.850 -0.645 -14.027 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -12.684 0.658 -13.912 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -11.725 -1.054 -15.237 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -10.915 -1.092 -13.745 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -12.098 -2.257 -14.099 1.00 0.00 H new ATOM 641 N LEU A 42 -12.282 -1.104 -7.030 1.00 0.00 N ATOM 642 CA LEU A 42 -12.538 -1.247 -5.594 1.00 0.00 C ATOM 643 C LEU A 42 -13.441 -0.124 -5.109 1.00 0.00 C ATOM 644 O LEU A 42 -13.353 1.009 -5.583 1.00 0.00 O ATOM 645 CB LEU A 42 -11.212 -1.221 -4.817 1.00 0.00 C ATOM 646 CG LEU A 42 -10.585 -2.619 -4.810 1.00 0.00 C ATOM 647 CD1 LEU A 42 -10.224 -3.038 -6.238 1.00 0.00 C ATOM 648 CD2 LEU A 42 -9.329 -2.606 -3.941 1.00 0.00 C ATOM 0 H LEU A 42 -11.657 -0.336 -7.273 1.00 0.00 H new ATOM 0 HA LEU A 42 -13.034 -2.202 -5.420 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -10.526 -0.508 -5.274 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -11.386 -0.886 -3.795 1.00 0.00 H new ATOM 0 HG LEU A 42 -11.301 -3.333 -4.404 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -9.779 -4.033 -6.224 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -11.125 -3.052 -6.852 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -9.511 -2.328 -6.656 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -8.881 -3.600 -3.934 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -8.615 -1.888 -4.345 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -9.594 -2.321 -2.923 1.00 0.00 H new ATOM 660 N THR A 43 -14.313 -0.450 -4.161 1.00 0.00 N ATOM 661 CA THR A 43 -15.236 0.538 -3.617 1.00 0.00 C ATOM 662 C THR A 43 -14.558 1.351 -2.519 1.00 0.00 C ATOM 663 O THR A 43 -13.530 0.948 -1.973 1.00 0.00 O ATOM 664 CB THR A 43 -16.473 -0.160 -3.046 1.00 0.00 C ATOM 665 OG1 THR A 43 -16.899 -1.177 -3.946 1.00 0.00 O ATOM 666 CG2 THR A 43 -17.601 0.853 -2.856 1.00 0.00 C ATOM 0 H THR A 43 -14.400 -1.382 -3.757 1.00 0.00 H new ATOM 0 HA THR A 43 -15.537 1.209 -4.421 1.00 0.00 H new ATOM 0 HB THR A 43 -16.222 -0.602 -2.082 1.00 0.00 H new ATOM 0 HG1 THR A 43 -17.690 -1.626 -3.581 1.00 0.00 H new ATOM 0 HG21 THR A 43 -18.478 0.349 -2.449 1.00 0.00 H new ATOM 0 HG22 THR A 43 -17.278 1.632 -2.166 1.00 0.00 H new ATOM 0 HG23 THR A 43 -17.853 1.301 -3.817 1.00 0.00 H new ATOM 674 N ASP A 44 -15.140 2.499 -2.204 1.00 0.00 N ATOM 675 CA ASP A 44 -14.583 3.371 -1.175 1.00 0.00 C ATOM 676 C ASP A 44 -14.380 2.602 0.125 1.00 0.00 C ATOM 677 O ASP A 44 -13.331 2.699 0.759 1.00 0.00 O ATOM 678 CB ASP A 44 -15.525 4.551 -0.921 1.00 0.00 C ATOM 679 CG ASP A 44 -14.817 5.618 -0.095 1.00 0.00 C ATOM 680 OD1 ASP A 44 -13.695 5.955 -0.435 1.00 0.00 O ATOM 681 OD2 ASP A 44 -15.407 6.084 0.866 1.00 0.00 O ATOM 0 H ASP A 44 -15.992 2.849 -2.642 1.00 0.00 H new ATOM 0 HA ASP A 44 -13.619 3.741 -1.525 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -15.855 4.974 -1.870 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -16.418 4.208 -0.398 1.00 0.00 H new ATOM 686 N GLU A 45 -15.388 1.836 0.518 1.00 0.00 N ATOM 687 CA GLU A 45 -15.303 1.060 1.749 1.00 0.00 C ATOM 688 C GLU A 45 -14.003 0.264 1.795 1.00 0.00 C ATOM 689 O GLU A 45 -13.313 0.247 2.813 1.00 0.00 O ATOM 690 CB GLU A 45 -16.490 0.098 1.838 1.00 0.00 C ATOM 691 CG GLU A 45 -16.457 -0.635 3.181 1.00 0.00 C ATOM 692 CD GLU A 45 -17.697 -1.510 3.330 1.00 0.00 C ATOM 693 OE1 GLU A 45 -18.382 -1.707 2.340 1.00 0.00 O ATOM 694 OE2 GLU A 45 -17.945 -1.970 4.433 1.00 0.00 O ATOM 0 H GLU A 45 -16.266 1.735 0.009 1.00 0.00 H new ATOM 0 HA GLU A 45 -15.324 1.750 2.593 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -17.425 0.648 1.735 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -16.451 -0.620 1.019 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -15.559 -1.249 3.247 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -16.411 0.086 3.997 1.00 0.00 H new ATOM 701 N GLU A 46 -13.671 -0.389 0.689 1.00 0.00 N ATOM 702 CA GLU A 46 -12.448 -1.183 0.621 1.00 0.00 C ATOM 703 C GLU A 46 -11.223 -0.314 0.892 1.00 0.00 C ATOM 704 O GLU A 46 -10.285 -0.734 1.577 1.00 0.00 O ATOM 705 CB GLU A 46 -12.325 -1.825 -0.763 1.00 0.00 C ATOM 706 CG GLU A 46 -13.445 -2.849 -0.959 1.00 0.00 C ATOM 707 CD GLU A 46 -13.247 -4.027 -0.011 1.00 0.00 C ATOM 708 OE1 GLU A 46 -12.175 -4.607 -0.036 1.00 0.00 O ATOM 709 OE2 GLU A 46 -14.171 -4.330 0.727 1.00 0.00 O ATOM 0 H GLU A 46 -14.225 -0.386 -0.167 1.00 0.00 H new ATOM 0 HA GLU A 46 -12.499 -1.961 1.383 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -12.381 -1.059 -1.536 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -11.354 -2.310 -0.864 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -14.412 -2.382 -0.774 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -13.452 -3.199 -1.991 1.00 0.00 H new ATOM 716 N VAL A 47 -11.240 0.901 0.356 1.00 0.00 N ATOM 717 CA VAL A 47 -10.125 1.820 0.547 1.00 0.00 C ATOM 718 C VAL A 47 -9.980 2.191 2.020 1.00 0.00 C ATOM 719 O VAL A 47 -8.877 2.201 2.557 1.00 0.00 O ATOM 720 CB VAL A 47 -10.342 3.088 -0.286 1.00 0.00 C ATOM 721 CG1 VAL A 47 -9.266 4.120 0.056 1.00 0.00 C ATOM 722 CG2 VAL A 47 -10.256 2.740 -1.773 1.00 0.00 C ATOM 0 H VAL A 47 -12.005 1.270 -0.209 1.00 0.00 H new ATOM 0 HA VAL A 47 -9.211 1.325 0.220 1.00 0.00 H new ATOM 0 HB VAL A 47 -11.325 3.503 -0.062 1.00 0.00 H new ATOM 0 HG11 VAL A 47 -9.423 5.020 -0.538 1.00 0.00 H new ATOM 0 HG12 VAL A 47 -9.325 4.370 1.115 1.00 0.00 H new ATOM 0 HG13 VAL A 47 -8.282 3.707 -0.165 1.00 0.00 H new ATOM 0 HG21 VAL A 47 -10.410 3.641 -2.367 1.00 0.00 H new ATOM 0 HG22 VAL A 47 -9.273 2.324 -1.993 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -11.024 2.007 -2.020 1.00 0.00 H new ATOM 732 N GLU A 48 -11.100 2.498 2.664 1.00 0.00 N ATOM 733 CA GLU A 48 -11.076 2.874 4.072 1.00 0.00 C ATOM 734 C GLU A 48 -10.622 1.702 4.933 1.00 0.00 C ATOM 735 O GLU A 48 -9.720 1.843 5.760 1.00 0.00 O ATOM 736 CB GLU A 48 -12.472 3.322 4.510 1.00 0.00 C ATOM 737 CG GLU A 48 -12.839 4.629 3.803 1.00 0.00 C ATOM 738 CD GLU A 48 -11.953 5.764 4.309 1.00 0.00 C ATOM 739 OE1 GLU A 48 -11.879 5.935 5.515 1.00 0.00 O ATOM 740 OE2 GLU A 48 -11.364 6.443 3.485 1.00 0.00 O ATOM 0 H GLU A 48 -12.027 2.494 2.239 1.00 0.00 H new ATOM 0 HA GLU A 48 -10.371 3.695 4.200 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -13.204 2.550 4.271 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -12.497 3.462 5.591 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -12.718 4.515 2.726 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -13.887 4.867 3.983 1.00 0.00 H new ATOM 747 N GLN A 49 -11.252 0.550 4.736 1.00 0.00 N ATOM 748 CA GLN A 49 -10.902 -0.636 5.509 1.00 0.00 C ATOM 749 C GLN A 49 -9.400 -0.885 5.446 1.00 0.00 C ATOM 750 O GLN A 49 -8.764 -1.202 6.449 1.00 0.00 O ATOM 751 CB GLN A 49 -11.649 -1.853 4.955 1.00 0.00 C ATOM 752 CG GLN A 49 -13.146 -1.723 5.249 1.00 0.00 C ATOM 753 CD GLN A 49 -13.395 -1.835 6.749 1.00 0.00 C ATOM 754 OE1 GLN A 49 -12.805 -2.685 7.415 1.00 0.00 O ATOM 755 NE2 GLN A 49 -14.240 -1.023 7.322 1.00 0.00 N ATOM 0 H GLN A 49 -11.999 0.412 4.056 1.00 0.00 H new ATOM 0 HA GLN A 49 -11.189 -0.475 6.548 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -11.486 -1.932 3.880 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -11.259 -2.766 5.405 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -13.515 -0.766 4.881 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -13.697 -2.501 4.721 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -14.727 -0.319 6.767 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -14.413 -1.092 8.325 1.00 0.00 H new ATOM 764 N MET A 50 -8.829 -0.734 4.265 1.00 0.00 N ATOM 765 CA MET A 50 -7.396 -0.940 4.111 1.00 0.00 C ATOM 766 C MET A 50 -6.608 0.160 4.834 1.00 0.00 C ATOM 767 O MET A 50 -5.567 -0.093 5.452 1.00 0.00 O ATOM 768 CB MET A 50 -7.043 -0.962 2.596 1.00 0.00 C ATOM 769 CG MET A 50 -6.029 0.138 2.241 1.00 0.00 C ATOM 770 SD MET A 50 -5.675 0.104 0.479 1.00 0.00 S ATOM 771 CE MET A 50 -4.306 -1.059 0.569 1.00 0.00 C ATOM 0 H MET A 50 -9.323 -0.474 3.411 1.00 0.00 H new ATOM 0 HA MET A 50 -7.120 -1.894 4.560 1.00 0.00 H new ATOM 0 HB2 MET A 50 -6.633 -1.936 2.330 1.00 0.00 H new ATOM 0 HB3 MET A 50 -7.950 -0.827 2.007 1.00 0.00 H new ATOM 0 HG2 MET A 50 -6.426 1.114 2.522 1.00 0.00 H new ATOM 0 HG3 MET A 50 -5.109 -0.007 2.808 1.00 0.00 H new ATOM 0 HE1 MET A 50 -4.247 -1.624 -0.361 1.00 0.00 H new ATOM 0 HE2 MET A 50 -3.375 -0.514 0.722 1.00 0.00 H new ATOM 0 HE3 MET A 50 -4.465 -1.745 1.401 1.00 0.00 H new ATOM 781 N ILE A 51 -7.100 1.389 4.717 1.00 0.00 N ATOM 782 CA ILE A 51 -6.429 2.522 5.327 1.00 0.00 C ATOM 783 C ILE A 51 -6.462 2.405 6.843 1.00 0.00 C ATOM 784 O ILE A 51 -5.460 2.647 7.508 1.00 0.00 O ATOM 785 CB ILE A 51 -7.090 3.836 4.884 1.00 0.00 C ATOM 786 CG1 ILE A 51 -6.702 4.153 3.433 1.00 0.00 C ATOM 787 CG2 ILE A 51 -6.636 4.984 5.793 1.00 0.00 C ATOM 788 CD1 ILE A 51 -7.566 5.299 2.909 1.00 0.00 C ATOM 0 H ILE A 51 -7.954 1.621 4.209 1.00 0.00 H new ATOM 0 HA ILE A 51 -5.389 2.525 4.999 1.00 0.00 H new ATOM 0 HB ILE A 51 -8.172 3.726 4.955 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -5.648 4.425 3.379 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -6.835 3.269 2.809 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -7.110 5.912 5.472 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -6.922 4.768 6.822 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -5.553 5.090 5.732 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -7.289 5.522 1.879 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -8.616 5.010 2.948 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -7.410 6.184 3.526 1.00 0.00 H new ATOM 800 N LYS A 52 -7.619 2.048 7.368 1.00 0.00 N ATOM 801 CA LYS A 52 -7.771 1.918 8.809 1.00 0.00 C ATOM 802 C LYS A 52 -6.807 0.860 9.340 1.00 0.00 C ATOM 803 O LYS A 52 -6.198 1.029 10.399 1.00 0.00 O ATOM 804 CB LYS A 52 -9.236 1.553 9.154 1.00 0.00 C ATOM 805 CG LYS A 52 -9.375 0.046 9.409 1.00 0.00 C ATOM 806 CD LYS A 52 -10.827 -0.319 9.625 1.00 0.00 C ATOM 807 CE LYS A 52 -10.932 -1.839 9.761 1.00 0.00 C ATOM 808 NZ LYS A 52 -10.173 -2.293 10.960 1.00 0.00 N ATOM 0 H LYS A 52 -8.460 1.844 6.828 1.00 0.00 H new ATOM 0 HA LYS A 52 -7.533 2.869 9.285 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -9.556 2.107 10.037 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -9.892 1.850 8.336 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -8.975 -0.511 8.562 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -8.788 -0.237 10.283 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -11.211 0.169 10.521 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -11.433 0.029 8.789 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -11.978 -2.134 9.848 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -10.538 -2.321 8.866 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -10.722 -3.018 11.464 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -9.261 -2.694 10.662 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -10.006 -1.484 11.592 1.00 0.00 H new ATOM 822 N GLU A 53 -6.697 -0.249 8.607 1.00 0.00 N ATOM 823 CA GLU A 53 -5.828 -1.334 9.026 1.00 0.00 C ATOM 824 C GLU A 53 -4.400 -0.835 9.149 1.00 0.00 C ATOM 825 O GLU A 53 -3.762 -0.996 10.189 1.00 0.00 O ATOM 826 CB GLU A 53 -5.890 -2.476 8.004 1.00 0.00 C ATOM 827 CG GLU A 53 -7.193 -3.257 8.168 1.00 0.00 C ATOM 828 CD GLU A 53 -7.168 -4.040 9.476 1.00 0.00 C ATOM 829 OE1 GLU A 53 -6.219 -4.779 9.684 1.00 0.00 O ATOM 830 OE2 GLU A 53 -8.097 -3.890 10.253 1.00 0.00 O ATOM 0 H GLU A 53 -7.195 -0.413 7.732 1.00 0.00 H new ATOM 0 HA GLU A 53 -6.163 -1.702 9.996 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -5.823 -2.074 6.993 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -5.038 -3.142 8.139 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -8.041 -2.572 8.160 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -7.326 -3.939 7.328 1.00 0.00 H new ATOM 837 N ALA A 54 -3.909 -0.219 8.082 1.00 0.00 N ATOM 838 CA ALA A 54 -2.552 0.315 8.088 1.00 0.00 C ATOM 839 C ALA A 54 -2.437 1.500 9.040 1.00 0.00 C ATOM 840 O ALA A 54 -1.423 1.668 9.712 1.00 0.00 O ATOM 841 CB ALA A 54 -2.152 0.752 6.680 1.00 0.00 C ATOM 0 H ALA A 54 -4.421 -0.077 7.211 1.00 0.00 H new ATOM 0 HA ALA A 54 -1.881 -0.474 8.429 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -1.137 1.149 6.697 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -2.196 -0.104 6.007 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -2.838 1.524 6.330 1.00 0.00 H new ATOM 847 N ASP A 55 -3.475 2.323 9.078 1.00 0.00 N ATOM 848 CA ASP A 55 -3.477 3.496 9.942 1.00 0.00 C ATOM 849 C ASP A 55 -3.666 3.084 11.395 1.00 0.00 C ATOM 850 O ASP A 55 -4.707 2.545 11.767 1.00 0.00 O ATOM 851 CB ASP A 55 -4.607 4.445 9.535 1.00 0.00 C ATOM 852 CG ASP A 55 -4.435 5.791 10.226 1.00 0.00 C ATOM 853 OD1 ASP A 55 -3.691 5.848 11.188 1.00 0.00 O ATOM 854 OD2 ASP A 55 -5.048 6.744 9.776 1.00 0.00 O ATOM 0 H ASP A 55 -4.323 2.202 8.524 1.00 0.00 H new ATOM 0 HA ASP A 55 -2.518 4.004 9.835 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -4.607 4.580 8.453 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -5.571 4.011 9.802 1.00 0.00 H new ATOM 859 N LEU A 56 -2.649 3.339 12.216 1.00 0.00 N ATOM 860 CA LEU A 56 -2.712 2.992 13.635 1.00 0.00 C ATOM 861 C LEU A 56 -3.115 4.202 14.464 1.00 0.00 C ATOM 862 O LEU A 56 -3.403 4.074 15.652 1.00 0.00 O ATOM 863 CB LEU A 56 -1.345 2.475 14.109 1.00 0.00 C ATOM 864 CG LEU A 56 -1.200 0.992 13.759 1.00 0.00 C ATOM 865 CD1 LEU A 56 -1.162 0.826 12.243 1.00 0.00 C ATOM 866 CD2 LEU A 56 0.094 0.452 14.366 1.00 0.00 C ATOM 0 H LEU A 56 -1.777 3.782 11.926 1.00 0.00 H new ATOM 0 HA LEU A 56 -3.461 2.211 13.766 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -0.546 3.049 13.639 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -1.247 2.615 15.185 1.00 0.00 H new ATOM 0 HG LEU A 56 -2.049 0.439 14.161 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -1.059 -0.230 11.995 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -2.086 1.211 11.812 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -0.314 1.378 11.838 1.00 0.00 H new ATOM 0 HD21 LEU A 56 0.199 -0.604 14.118 1.00 0.00 H new ATOM 0 HD22 LEU A 56 0.943 1.005 13.964 1.00 0.00 H new ATOM 0 HD23 LEU A 56 0.064 0.569 15.449 1.00 0.00 H new ATOM 878 N ASP A 57 -3.137 5.373 13.835 1.00 0.00 N ATOM 879 CA ASP A 57 -3.509 6.607 14.528 1.00 0.00 C ATOM 880 C ASP A 57 -4.763 7.210 13.910 1.00 0.00 C ATOM 881 O ASP A 57 -5.195 8.295 14.297 1.00 0.00 O ATOM 882 CB ASP A 57 -2.359 7.610 14.452 1.00 0.00 C ATOM 883 CG ASP A 57 -1.907 7.784 13.007 1.00 0.00 C ATOM 884 OD1 ASP A 57 -1.852 6.793 12.296 1.00 0.00 O ATOM 885 OD2 ASP A 57 -1.616 8.908 12.632 1.00 0.00 O ATOM 0 H ASP A 57 -2.903 5.496 12.850 1.00 0.00 H new ATOM 0 HA ASP A 57 -3.715 6.372 15.572 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -2.676 8.570 14.859 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -1.525 7.265 15.063 1.00 0.00 H new ATOM 890 N GLY A 58 -5.346 6.501 12.948 1.00 0.00 N ATOM 891 CA GLY A 58 -6.554 6.979 12.286 1.00 0.00 C ATOM 892 C GLY A 58 -6.435 8.457 11.935 1.00 0.00 C ATOM 893 O GLY A 58 -7.294 9.260 12.297 1.00 0.00 O ATOM 0 H GLY A 58 -5.004 5.601 12.612 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -6.730 6.399 11.380 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -7.415 6.824 12.936 1.00 0.00 H new ATOM 897 N ASP A 59 -5.363 8.811 11.231 1.00 0.00 N ATOM 898 CA ASP A 59 -5.141 10.201 10.835 1.00 0.00 C ATOM 899 C ASP A 59 -5.743 10.471 9.461 1.00 0.00 C ATOM 900 O ASP A 59 -5.684 11.592 8.957 1.00 0.00 O ATOM 901 CB ASP A 59 -3.639 10.495 10.805 1.00 0.00 C ATOM 902 CG ASP A 59 -2.917 9.456 9.956 1.00 0.00 C ATOM 903 OD1 ASP A 59 -3.573 8.542 9.487 1.00 0.00 O ATOM 904 OD2 ASP A 59 -1.716 9.589 9.787 1.00 0.00 O ATOM 0 H ASP A 59 -4.639 8.161 10.924 1.00 0.00 H new ATOM 0 HA ASP A 59 -5.627 10.851 11.562 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -3.464 11.492 10.400 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -3.239 10.488 11.819 1.00 0.00 H new ATOM 909 N GLY A 60 -6.327 9.439 8.862 1.00 0.00 N ATOM 910 CA GLY A 60 -6.944 9.577 7.547 1.00 0.00 C ATOM 911 C GLY A 60 -5.900 9.474 6.444 1.00 0.00 C ATOM 912 O GLY A 60 -6.229 9.500 5.260 1.00 0.00 O ATOM 0 H GLY A 60 -6.386 8.503 9.263 1.00 0.00 H new ATOM 0 HA2 GLY A 60 -7.699 8.803 7.412 1.00 0.00 H new ATOM 0 HA3 GLY A 60 -7.456 10.537 7.480 1.00 0.00 H new ATOM 916 N GLN A 61 -4.634 9.351 6.840 1.00 0.00 N ATOM 917 CA GLN A 61 -3.542 9.241 5.875 1.00 0.00 C ATOM 918 C GLN A 61 -2.557 8.165 6.311 1.00 0.00 C ATOM 919 O GLN A 61 -2.319 7.970 7.504 1.00 0.00 O ATOM 920 CB GLN A 61 -2.817 10.580 5.751 1.00 0.00 C ATOM 921 CG GLN A 61 -2.322 11.025 7.129 1.00 0.00 C ATOM 922 CD GLN A 61 -1.716 12.422 7.038 1.00 0.00 C ATOM 923 OE1 GLN A 61 -2.428 13.457 7.391 1.00 0.00 O flip ATOM 924 NE2 GLN A 61 -0.563 12.574 6.633 1.00 0.00 N flip ATOM 0 H GLN A 61 -4.340 9.325 7.817 1.00 0.00 H new ATOM 0 HA GLN A 61 -3.961 8.967 4.907 1.00 0.00 H new ATOM 0 HB2 GLN A 61 -1.976 10.487 5.064 1.00 0.00 H new ATOM 0 HB3 GLN A 61 -3.488 11.331 5.334 1.00 0.00 H new ATOM 0 HG2 GLN A 61 -3.148 11.023 7.840 1.00 0.00 H new ATOM 0 HG3 GLN A 61 -1.579 10.321 7.503 1.00 0.00 H new ATOM 0 HE21 GLN A 61 -0.008 11.764 6.358 1.00 0.00 H new ATOM 0 HE22 GLN A 61 -0.163 13.510 6.573 1.00 0.00 H new ATOM 933 N VAL A 62 -1.987 7.462 5.335 1.00 0.00 N ATOM 934 CA VAL A 62 -1.031 6.398 5.627 1.00 0.00 C ATOM 935 C VAL A 62 0.396 6.922 5.519 1.00 0.00 C ATOM 936 O VAL A 62 0.770 7.534 4.514 1.00 0.00 O ATOM 937 CB VAL A 62 -1.222 5.240 4.643 1.00 0.00 C ATOM 938 CG1 VAL A 62 -0.552 3.981 5.197 1.00 0.00 C ATOM 939 CG2 VAL A 62 -2.715 4.982 4.440 1.00 0.00 C ATOM 0 H VAL A 62 -2.169 7.609 4.342 1.00 0.00 H new ATOM 0 HA VAL A 62 -1.206 6.046 6.644 1.00 0.00 H new ATOM 0 HB VAL A 62 -0.768 5.498 3.686 1.00 0.00 H new ATOM 0 HG11 VAL A 62 -0.689 3.158 4.496 1.00 0.00 H new ATOM 0 HG12 VAL A 62 0.513 4.167 5.336 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -1.003 3.721 6.155 1.00 0.00 H new ATOM 0 HG21 VAL A 62 -2.850 4.158 3.740 1.00 0.00 H new ATOM 0 HG22 VAL A 62 -3.173 4.725 5.395 1.00 0.00 H new ATOM 0 HG23 VAL A 62 -3.188 5.879 4.040 1.00 0.00 H new ATOM 949 N ASN A 63 1.186 6.682 6.561 1.00 0.00 N ATOM 950 CA ASN A 63 2.576 7.132 6.583 1.00 0.00 C ATOM 951 C ASN A 63 3.485 6.075 5.963 1.00 0.00 C ATOM 952 O ASN A 63 3.140 4.895 5.913 1.00 0.00 O ATOM 953 CB ASN A 63 3.014 7.411 8.022 1.00 0.00 C ATOM 954 CG ASN A 63 4.337 8.169 8.021 1.00 0.00 C ATOM 955 OD1 ASN A 63 4.823 8.572 6.964 1.00 0.00 O ATOM 956 ND2 ASN A 63 4.954 8.386 9.150 1.00 0.00 N ATOM 0 H ASN A 63 0.890 6.181 7.399 1.00 0.00 H new ATOM 0 HA ASN A 63 2.654 8.050 6.001 1.00 0.00 H new ATOM 0 HB2 ASN A 63 2.251 7.994 8.538 1.00 0.00 H new ATOM 0 HB3 ASN A 63 3.122 6.473 8.567 1.00 0.00 H new ATOM 0 HD21 ASN A 63 5.841 8.890 9.158 1.00 0.00 H new ATOM 0 HD22 ASN A 63 4.550 8.051 10.025 1.00 0.00 H new ATOM 963 N TYR A 64 4.648 6.505 5.489 1.00 0.00 N ATOM 964 CA TYR A 64 5.590 5.586 4.863 1.00 0.00 C ATOM 965 C TYR A 64 5.904 4.423 5.800 1.00 0.00 C ATOM 966 O TYR A 64 5.897 3.263 5.386 1.00 0.00 O ATOM 967 CB TYR A 64 6.885 6.326 4.523 1.00 0.00 C ATOM 968 CG TYR A 64 7.899 5.349 3.974 1.00 0.00 C ATOM 969 CD1 TYR A 64 7.751 4.844 2.678 1.00 0.00 C ATOM 970 CD2 TYR A 64 8.983 4.946 4.763 1.00 0.00 C ATOM 971 CE1 TYR A 64 8.687 3.934 2.169 1.00 0.00 C ATOM 972 CE2 TYR A 64 9.920 4.036 4.255 1.00 0.00 C ATOM 973 CZ TYR A 64 9.772 3.532 2.958 1.00 0.00 C ATOM 974 OH TYR A 64 10.694 2.637 2.457 1.00 0.00 O ATOM 0 H TYR A 64 4.960 7.476 5.525 1.00 0.00 H new ATOM 0 HA TYR A 64 5.139 5.195 3.951 1.00 0.00 H new ATOM 0 HB2 TYR A 64 6.687 7.109 3.791 1.00 0.00 H new ATOM 0 HB3 TYR A 64 7.281 6.814 5.413 1.00 0.00 H new ATOM 0 HD1 TYR A 64 6.915 5.156 2.069 1.00 0.00 H new ATOM 0 HD2 TYR A 64 9.097 5.336 5.763 1.00 0.00 H new ATOM 0 HE1 TYR A 64 8.572 3.543 1.169 1.00 0.00 H new ATOM 0 HE2 TYR A 64 10.756 3.724 4.864 1.00 0.00 H new ATOM 0 HH TYR A 64 11.383 2.465 3.132 1.00 0.00 H new ATOM 984 N GLU A 65 6.172 4.737 7.060 1.00 0.00 N ATOM 985 CA GLU A 65 6.484 3.707 8.044 1.00 0.00 C ATOM 986 C GLU A 65 5.348 2.694 8.138 1.00 0.00 C ATOM 987 O GLU A 65 5.585 1.490 8.249 1.00 0.00 O ATOM 988 CB GLU A 65 6.720 4.351 9.414 1.00 0.00 C ATOM 989 CG GLU A 65 5.561 5.292 9.743 1.00 0.00 C ATOM 990 CD GLU A 65 5.825 6.007 11.061 1.00 0.00 C ATOM 991 OE1 GLU A 65 6.783 5.649 11.725 1.00 0.00 O ATOM 992 OE2 GLU A 65 5.065 6.904 11.387 1.00 0.00 O ATOM 0 H GLU A 65 6.180 5.690 7.424 1.00 0.00 H new ATOM 0 HA GLU A 65 7.389 3.187 7.728 1.00 0.00 H new ATOM 0 HB2 GLU A 65 6.805 3.580 10.180 1.00 0.00 H new ATOM 0 HB3 GLU A 65 7.660 4.902 9.411 1.00 0.00 H new ATOM 0 HG2 GLU A 65 5.437 6.022 8.943 1.00 0.00 H new ATOM 0 HG3 GLU A 65 4.631 4.727 9.807 1.00 0.00 H new ATOM 999 N GLU A 66 4.115 3.186 8.080 1.00 0.00 N ATOM 1000 CA GLU A 66 2.951 2.311 8.150 1.00 0.00 C ATOM 1001 C GLU A 66 2.901 1.393 6.934 1.00 0.00 C ATOM 1002 O GLU A 66 2.448 0.254 7.016 1.00 0.00 O ATOM 1003 CB GLU A 66 1.666 3.146 8.224 1.00 0.00 C ATOM 1004 CG GLU A 66 1.526 3.757 9.620 1.00 0.00 C ATOM 1005 CD GLU A 66 0.288 4.647 9.681 1.00 0.00 C ATOM 1006 OE1 GLU A 66 -0.389 4.766 8.672 1.00 0.00 O ATOM 1007 OE2 GLU A 66 0.039 5.202 10.738 1.00 0.00 O ATOM 0 H GLU A 66 3.897 4.178 7.985 1.00 0.00 H new ATOM 0 HA GLU A 66 3.032 1.700 9.049 1.00 0.00 H new ATOM 0 HB2 GLU A 66 1.690 3.935 7.472 1.00 0.00 H new ATOM 0 HB3 GLU A 66 0.801 2.520 8.002 1.00 0.00 H new ATOM 0 HG2 GLU A 66 1.452 2.966 10.366 1.00 0.00 H new ATOM 0 HG3 GLU A 66 2.415 4.340 9.861 1.00 0.00 H new ATOM 1014 N PHE A 67 3.370 1.894 5.801 1.00 0.00 N ATOM 1015 CA PHE A 67 3.380 1.105 4.579 1.00 0.00 C ATOM 1016 C PHE A 67 4.433 0.004 4.652 1.00 0.00 C ATOM 1017 O PHE A 67 4.169 -1.145 4.292 1.00 0.00 O ATOM 1018 CB PHE A 67 3.666 2.006 3.377 1.00 0.00 C ATOM 1019 CG PHE A 67 3.618 1.186 2.110 1.00 0.00 C ATOM 1020 CD1 PHE A 67 4.729 0.425 1.726 1.00 0.00 C ATOM 1021 CD2 PHE A 67 2.466 1.191 1.314 1.00 0.00 C ATOM 1022 CE1 PHE A 67 4.687 -0.332 0.550 1.00 0.00 C ATOM 1023 CE2 PHE A 67 2.428 0.433 0.137 1.00 0.00 C ATOM 1024 CZ PHE A 67 3.537 -0.327 -0.244 1.00 0.00 C ATOM 0 H PHE A 67 3.746 2.837 5.702 1.00 0.00 H new ATOM 0 HA PHE A 67 2.399 0.643 4.464 1.00 0.00 H new ATOM 0 HB2 PHE A 67 2.933 2.811 3.330 1.00 0.00 H new ATOM 0 HB3 PHE A 67 4.645 2.473 3.484 1.00 0.00 H new ATOM 0 HD1 PHE A 67 5.619 0.422 2.338 1.00 0.00 H new ATOM 0 HD2 PHE A 67 1.608 1.778 1.607 1.00 0.00 H new ATOM 0 HE1 PHE A 67 5.544 -0.920 0.256 1.00 0.00 H new ATOM 0 HE2 PHE A 67 1.540 0.436 -0.477 1.00 0.00 H new ATOM 0 HZ PHE A 67 3.505 -0.911 -1.152 1.00 0.00 H new ATOM 1034 N VAL A 68 5.627 0.362 5.110 1.00 0.00 N ATOM 1035 CA VAL A 68 6.715 -0.605 5.199 1.00 0.00 C ATOM 1036 C VAL A 68 6.375 -1.728 6.174 1.00 0.00 C ATOM 1037 O VAL A 68 6.466 -2.914 5.836 1.00 0.00 O ATOM 1038 CB VAL A 68 7.992 0.100 5.671 1.00 0.00 C ATOM 1039 CG1 VAL A 68 9.104 -0.933 5.885 1.00 0.00 C ATOM 1040 CG2 VAL A 68 8.441 1.115 4.618 1.00 0.00 C ATOM 0 H VAL A 68 5.865 1.303 5.422 1.00 0.00 H new ATOM 0 HA VAL A 68 6.867 -1.037 4.210 1.00 0.00 H new ATOM 0 HB VAL A 68 7.788 0.615 6.610 1.00 0.00 H new ATOM 0 HG11 VAL A 68 10.010 -0.428 6.220 1.00 0.00 H new ATOM 0 HG12 VAL A 68 8.790 -1.654 6.639 1.00 0.00 H new ATOM 0 HG13 VAL A 68 9.304 -1.452 4.948 1.00 0.00 H new ATOM 0 HG21 VAL A 68 9.349 1.614 4.957 1.00 0.00 H new ATOM 0 HG22 VAL A 68 8.639 0.600 3.678 1.00 0.00 H new ATOM 0 HG23 VAL A 68 7.655 1.855 4.468 1.00 0.00 H new ATOM 1050 N LYS A 69 5.978 -1.352 7.384 1.00 0.00 N ATOM 1051 CA LYS A 69 5.641 -2.340 8.398 1.00 0.00 C ATOM 1052 C LYS A 69 4.493 -3.224 7.928 1.00 0.00 C ATOM 1053 O LYS A 69 4.511 -4.439 8.118 1.00 0.00 O ATOM 1054 CB LYS A 69 5.258 -1.632 9.704 1.00 0.00 C ATOM 1055 CG LYS A 69 3.829 -1.088 9.608 1.00 0.00 C ATOM 1056 CD LYS A 69 3.533 -0.180 10.795 1.00 0.00 C ATOM 1057 CE LYS A 69 3.675 -0.976 12.093 1.00 0.00 C ATOM 1058 NZ LYS A 69 2.972 -0.259 13.188 1.00 0.00 N ATOM 0 H LYS A 69 5.883 -0.382 7.683 1.00 0.00 H new ATOM 0 HA LYS A 69 6.512 -2.972 8.572 1.00 0.00 H new ATOM 0 HB2 LYS A 69 5.335 -2.327 10.540 1.00 0.00 H new ATOM 0 HB3 LYS A 69 5.953 -0.816 9.902 1.00 0.00 H new ATOM 0 HG2 LYS A 69 3.704 -0.535 8.677 1.00 0.00 H new ATOM 0 HG3 LYS A 69 3.118 -1.914 9.586 1.00 0.00 H new ATOM 0 HD2 LYS A 69 4.219 0.667 10.798 1.00 0.00 H new ATOM 0 HD3 LYS A 69 2.525 0.226 10.713 1.00 0.00 H new ATOM 0 HE2 LYS A 69 3.256 -1.974 11.969 1.00 0.00 H new ATOM 0 HE3 LYS A 69 4.729 -1.102 12.343 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 3.659 0.023 13.916 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 2.506 0.588 12.805 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 2.258 -0.886 13.611 1.00 0.00 H new ATOM 1072 N MET A 70 3.488 -2.599 7.324 1.00 0.00 N ATOM 1073 CA MET A 70 2.334 -3.336 6.840 1.00 0.00 C ATOM 1074 C MET A 70 2.742 -4.329 5.762 1.00 0.00 C ATOM 1075 O MET A 70 2.232 -5.442 5.713 1.00 0.00 O ATOM 1076 CB MET A 70 1.291 -2.362 6.277 1.00 0.00 C ATOM 1077 CG MET A 70 0.476 -1.741 7.416 1.00 0.00 C ATOM 1078 SD MET A 70 -0.518 -3.020 8.234 1.00 0.00 S ATOM 1079 CE MET A 70 -1.578 -3.434 6.828 1.00 0.00 C ATOM 0 H MET A 70 3.452 -1.593 7.160 1.00 0.00 H new ATOM 0 HA MET A 70 1.903 -3.887 7.676 1.00 0.00 H new ATOM 0 HB2 MET A 70 1.787 -1.577 5.706 1.00 0.00 H new ATOM 0 HB3 MET A 70 0.627 -2.886 5.589 1.00 0.00 H new ATOM 0 HG2 MET A 70 1.144 -1.270 8.138 1.00 0.00 H new ATOM 0 HG3 MET A 70 -0.174 -0.958 7.025 1.00 0.00 H new ATOM 0 HE1 MET A 70 -2.545 -3.782 7.191 1.00 0.00 H new ATOM 0 HE2 MET A 70 -1.721 -2.550 6.207 1.00 0.00 H new ATOM 0 HE3 MET A 70 -1.108 -4.220 6.237 1.00 0.00 H new ATOM 1089 N MET A 71 3.664 -3.920 4.908 1.00 0.00 N ATOM 1090 CA MET A 71 4.134 -4.781 3.839 1.00 0.00 C ATOM 1091 C MET A 71 4.880 -5.987 4.394 1.00 0.00 C ATOM 1092 O MET A 71 4.837 -7.073 3.819 1.00 0.00 O ATOM 1093 CB MET A 71 5.046 -3.998 2.896 1.00 0.00 C ATOM 1094 CG MET A 71 5.533 -4.920 1.774 1.00 0.00 C ATOM 1095 SD MET A 71 6.008 -3.925 0.343 1.00 0.00 S ATOM 1096 CE MET A 71 4.374 -3.856 -0.434 1.00 0.00 C ATOM 0 H MET A 71 4.101 -2.999 4.934 1.00 0.00 H new ATOM 0 HA MET A 71 3.265 -5.139 3.287 1.00 0.00 H new ATOM 0 HB2 MET A 71 4.508 -3.148 2.475 1.00 0.00 H new ATOM 0 HB3 MET A 71 5.897 -3.596 3.446 1.00 0.00 H new ATOM 0 HG2 MET A 71 6.382 -5.512 2.117 1.00 0.00 H new ATOM 0 HG3 MET A 71 4.746 -5.622 1.498 1.00 0.00 H new ATOM 0 HE1 MET A 71 4.482 -3.587 -1.485 1.00 0.00 H new ATOM 0 HE2 MET A 71 3.893 -4.831 -0.357 1.00 0.00 H new ATOM 0 HE3 MET A 71 3.762 -3.109 0.071 1.00 0.00 H new ATOM 1106 N MET A 72 5.562 -5.786 5.515 1.00 0.00 N ATOM 1107 CA MET A 72 6.315 -6.873 6.136 1.00 0.00 C ATOM 1108 C MET A 72 5.381 -7.876 6.807 1.00 0.00 C ATOM 1109 O MET A 72 5.520 -9.086 6.626 1.00 0.00 O ATOM 1110 CB MET A 72 7.288 -6.297 7.178 1.00 0.00 C ATOM 1111 CG MET A 72 8.579 -5.851 6.487 1.00 0.00 C ATOM 1112 SD MET A 72 8.172 -4.849 5.035 1.00 0.00 S ATOM 1113 CE MET A 72 9.870 -4.434 4.571 1.00 0.00 C ATOM 0 H MET A 72 5.611 -4.895 6.008 1.00 0.00 H new ATOM 0 HA MET A 72 6.872 -7.393 5.356 1.00 0.00 H new ATOM 0 HB2 MET A 72 6.828 -5.452 7.691 1.00 0.00 H new ATOM 0 HB3 MET A 72 7.511 -7.048 7.936 1.00 0.00 H new ATOM 0 HG2 MET A 72 9.194 -5.275 7.179 1.00 0.00 H new ATOM 0 HG3 MET A 72 9.164 -6.721 6.189 1.00 0.00 H new ATOM 0 HE1 MET A 72 9.877 -3.494 4.020 1.00 0.00 H new ATOM 0 HE2 MET A 72 10.478 -4.332 5.470 1.00 0.00 H new ATOM 0 HE3 MET A 72 10.279 -5.226 3.943 1.00 0.00 H new ATOM 1123 N THR A 73 4.438 -7.368 7.591 1.00 0.00 N ATOM 1124 CA THR A 73 3.500 -8.228 8.293 1.00 0.00 C ATOM 1125 C THR A 73 2.590 -8.950 7.309 1.00 0.00 C ATOM 1126 O THR A 73 2.100 -10.044 7.587 1.00 0.00 O ATOM 1127 CB THR A 73 2.650 -7.401 9.262 1.00 0.00 C ATOM 1128 OG1 THR A 73 3.491 -6.502 9.971 1.00 0.00 O ATOM 1129 CG2 THR A 73 1.947 -8.332 10.261 1.00 0.00 C ATOM 0 H THR A 73 4.305 -6.370 7.755 1.00 0.00 H new ATOM 0 HA THR A 73 4.072 -8.969 8.852 1.00 0.00 H new ATOM 0 HB THR A 73 1.901 -6.843 8.700 1.00 0.00 H new ATOM 0 HG1 THR A 73 3.702 -5.733 9.401 1.00 0.00 H new ATOM 0 HG21 THR A 73 1.344 -7.739 10.948 1.00 0.00 H new ATOM 0 HG22 THR A 73 1.304 -9.027 9.721 1.00 0.00 H new ATOM 0 HG23 THR A 73 2.694 -8.892 10.824 1.00 0.00 H new ATOM 1137 N VAL A 74 2.371 -8.333 6.156 1.00 0.00 N ATOM 1138 CA VAL A 74 1.512 -8.923 5.137 1.00 0.00 C ATOM 1139 C VAL A 74 2.039 -10.286 4.721 1.00 0.00 C ATOM 1140 O VAL A 74 1.276 -11.244 4.601 1.00 0.00 O ATOM 1141 CB VAL A 74 1.439 -7.993 3.912 1.00 0.00 C ATOM 1142 CG1 VAL A 74 0.909 -8.771 2.694 1.00 0.00 C ATOM 1143 CG2 VAL A 74 0.498 -6.799 4.215 1.00 0.00 C ATOM 0 H VAL A 74 2.773 -7.430 5.903 1.00 0.00 H new ATOM 0 HA VAL A 74 0.513 -9.049 5.553 1.00 0.00 H new ATOM 0 HB VAL A 74 2.438 -7.618 3.691 1.00 0.00 H new ATOM 0 HG11 VAL A 74 0.860 -8.107 1.831 1.00 0.00 H new ATOM 0 HG12 VAL A 74 1.578 -9.603 2.474 1.00 0.00 H new ATOM 0 HG13 VAL A 74 -0.087 -9.155 2.913 1.00 0.00 H new ATOM 0 HG21 VAL A 74 0.450 -6.144 3.345 1.00 0.00 H new ATOM 0 HG22 VAL A 74 -0.500 -7.172 4.444 1.00 0.00 H new ATOM 0 HG23 VAL A 74 0.882 -6.241 5.069 1.00 0.00 H new ATOM 1205 N GLY A 80 -5.368 -7.574 6.178 1.00 0.00 N ATOM 1206 CA GLY A 80 -5.692 -6.485 5.267 1.00 0.00 C ATOM 1207 C GLY A 80 -6.333 -7.014 3.990 1.00 0.00 C ATOM 1208 O GLY A 80 -5.702 -7.745 3.226 1.00 0.00 O ATOM 0 HA2 GLY A 80 -6.371 -5.786 5.756 1.00 0.00 H new ATOM 0 HA3 GLY A 80 -4.787 -5.930 5.021 1.00 0.00 H new ATOM 1212 N ASN A 81 -7.586 -6.643 3.763 1.00 0.00 N ATOM 1213 CA ASN A 81 -8.298 -7.093 2.572 1.00 0.00 C ATOM 1214 C ASN A 81 -7.799 -6.343 1.335 1.00 0.00 C ATOM 1215 O ASN A 81 -7.549 -6.942 0.282 1.00 0.00 O ATOM 1216 CB ASN A 81 -9.805 -6.852 2.749 1.00 0.00 C ATOM 1217 CG ASN A 81 -10.407 -7.928 3.647 1.00 0.00 C ATOM 1218 OD1 ASN A 81 -9.633 -8.591 4.462 1.00 0.00 O flip ATOM 1219 ND2 ASN A 81 -11.613 -8.170 3.608 1.00 0.00 N flip ATOM 0 H ASN A 81 -8.127 -6.038 4.380 1.00 0.00 H new ATOM 0 HA ASN A 81 -8.112 -8.158 2.435 1.00 0.00 H new ATOM 0 HB2 ASN A 81 -9.975 -5.867 3.184 1.00 0.00 H new ATOM 0 HB3 ASN A 81 -10.299 -6.860 1.777 1.00 0.00 H new ATOM 0 HD21 ASN A 81 -12.217 -7.651 2.971 1.00 0.00 H new ATOM 0 HD22 ASN A 81 -12.009 -8.889 4.213 1.00 0.00 H new ATOM 1226 N GLY A 82 -7.632 -5.031 1.476 1.00 0.00 N ATOM 1227 CA GLY A 82 -7.150 -4.212 0.370 1.00 0.00 C ATOM 1228 C GLY A 82 -5.650 -4.392 0.170 1.00 0.00 C ATOM 1229 O GLY A 82 -5.155 -4.392 -0.961 1.00 0.00 O ATOM 0 H GLY A 82 -7.821 -4.517 2.336 1.00 0.00 H new ATOM 0 HA2 GLY A 82 -7.677 -4.483 -0.545 1.00 0.00 H new ATOM 0 HA3 GLY A 82 -7.371 -3.163 0.567 1.00 0.00 H new ATOM 1233 N TRP A 83 -4.927 -4.549 1.277 1.00 0.00 N ATOM 1234 CA TRP A 83 -3.483 -4.733 1.211 1.00 0.00 C ATOM 1235 C TRP A 83 -3.155 -6.076 0.565 1.00 0.00 C ATOM 1236 O TRP A 83 -2.296 -6.162 -0.311 1.00 0.00 O ATOM 1237 CB TRP A 83 -2.880 -4.676 2.614 1.00 0.00 C ATOM 1238 CG TRP A 83 -3.050 -3.301 3.173 1.00 0.00 C ATOM 1239 CD1 TRP A 83 -3.909 -2.964 4.165 1.00 0.00 C ATOM 1240 CD2 TRP A 83 -2.368 -2.074 2.787 1.00 0.00 C ATOM 1241 NE1 TRP A 83 -3.791 -1.608 4.413 1.00 0.00 N ATOM 1242 CE2 TRP A 83 -2.857 -1.014 3.588 1.00 0.00 C ATOM 1243 CE3 TRP A 83 -1.382 -1.778 1.827 1.00 0.00 C ATOM 1244 CZ2 TRP A 83 -2.386 0.293 3.443 1.00 0.00 C ATOM 1245 CZ3 TRP A 83 -0.905 -0.464 1.681 1.00 0.00 C ATOM 1246 CH2 TRP A 83 -1.406 0.568 2.486 1.00 0.00 C ATOM 0 H TRP A 83 -5.315 -4.552 2.221 1.00 0.00 H new ATOM 0 HA TRP A 83 -3.057 -3.932 0.607 1.00 0.00 H new ATOM 0 HB2 TRP A 83 -3.367 -5.406 3.261 1.00 0.00 H new ATOM 0 HB3 TRP A 83 -1.822 -4.937 2.578 1.00 0.00 H new ATOM 0 HD1 TRP A 83 -4.576 -3.642 4.677 1.00 0.00 H new ATOM 0 HE1 TRP A 83 -4.329 -1.107 5.120 1.00 0.00 H new ATOM 0 HE3 TRP A 83 -0.990 -2.565 1.199 1.00 0.00 H new ATOM 0 HZ2 TRP A 83 -2.776 1.085 4.066 1.00 0.00 H new ATOM 0 HZ3 TRP A 83 -0.147 -0.248 0.943 1.00 0.00 H new ATOM 0 HH2 TRP A 83 -1.035 1.575 2.367 1.00 0.00 H new ATOM 1257 N SER A 84 -3.853 -7.122 1.003 1.00 0.00 N ATOM 1258 CA SER A 84 -3.639 -8.458 0.464 1.00 0.00 C ATOM 1259 C SER A 84 -3.965 -8.483 -1.022 1.00 0.00 C ATOM 1260 O SER A 84 -3.268 -9.123 -1.805 1.00 0.00 O ATOM 1261 CB SER A 84 -4.512 -9.475 1.198 1.00 0.00 C ATOM 1262 OG SER A 84 -4.254 -10.774 0.682 1.00 0.00 O ATOM 0 H SER A 84 -4.569 -7.068 1.728 1.00 0.00 H new ATOM 0 HA SER A 84 -2.591 -8.722 0.606 1.00 0.00 H new ATOM 0 HB2 SER A 84 -4.302 -9.447 2.267 1.00 0.00 H new ATOM 0 HB3 SER A 84 -5.565 -9.224 1.074 1.00 0.00 H new ATOM 0 HG SER A 84 -4.811 -11.429 1.152 1.00 0.00 H new ATOM 1268 N ARG A 85 -5.022 -7.771 -1.407 1.00 0.00 N ATOM 1269 CA ARG A 85 -5.415 -7.715 -2.814 1.00 0.00 C ATOM 1270 C ARG A 85 -4.341 -7.044 -3.656 1.00 0.00 C ATOM 1271 O ARG A 85 -4.033 -7.499 -4.760 1.00 0.00 O ATOM 1272 CB ARG A 85 -6.733 -6.949 -2.948 1.00 0.00 C ATOM 1273 CG ARG A 85 -7.897 -7.810 -2.403 1.00 0.00 C ATOM 1274 CD ARG A 85 -8.673 -8.430 -3.569 1.00 0.00 C ATOM 1275 NE ARG A 85 -7.745 -8.994 -4.545 1.00 0.00 N ATOM 1276 CZ ARG A 85 -8.124 -9.227 -5.796 1.00 0.00 C ATOM 1277 NH1 ARG A 85 -9.340 -8.946 -6.169 1.00 0.00 N ATOM 1278 NH2 ARG A 85 -7.277 -9.729 -6.653 1.00 0.00 N ATOM 0 H ARG A 85 -5.614 -7.232 -0.775 1.00 0.00 H new ATOM 0 HA ARG A 85 -5.543 -8.735 -3.177 1.00 0.00 H new ATOM 0 HB2 ARG A 85 -6.676 -6.009 -2.399 1.00 0.00 H new ATOM 0 HB3 ARG A 85 -6.913 -6.697 -3.993 1.00 0.00 H new ATOM 0 HG2 ARG A 85 -7.508 -8.595 -1.754 1.00 0.00 H new ATOM 0 HG3 ARG A 85 -8.563 -7.196 -1.796 1.00 0.00 H new ATOM 0 HD2 ARG A 85 -9.341 -9.208 -3.199 1.00 0.00 H new ATOM 0 HD3 ARG A 85 -9.297 -7.673 -4.044 1.00 0.00 H new ATOM 0 HE ARG A 85 -6.790 -9.213 -4.261 1.00 0.00 H new ATOM 0 HH11 ARG A 85 -9.999 -8.548 -5.500 1.00 0.00 H new ATOM 0 HH12 ARG A 85 -9.633 -9.124 -7.130 1.00 0.00 H new ATOM 0 HH21 ARG A 85 -6.323 -9.943 -6.362 1.00 0.00 H new ATOM 0 HH22 ARG A 85 -7.569 -9.908 -7.614 1.00 0.00 H new ATOM 1292 N LEU A 86 -3.779 -5.965 -3.132 1.00 0.00 N ATOM 1293 CA LEU A 86 -2.739 -5.244 -3.849 1.00 0.00 C ATOM 1294 C LEU A 86 -1.458 -6.073 -3.906 1.00 0.00 C ATOM 1295 O LEU A 86 -0.747 -6.074 -4.907 1.00 0.00 O ATOM 1296 CB LEU A 86 -2.466 -3.903 -3.168 1.00 0.00 C ATOM 1297 CG LEU A 86 -1.495 -3.074 -4.022 1.00 0.00 C ATOM 1298 CD1 LEU A 86 -2.175 -2.657 -5.341 1.00 0.00 C ATOM 1299 CD2 LEU A 86 -1.072 -1.826 -3.241 1.00 0.00 C ATOM 0 H LEU A 86 -4.022 -5.573 -2.222 1.00 0.00 H new ATOM 0 HA LEU A 86 -3.081 -5.062 -4.868 1.00 0.00 H new ATOM 0 HB2 LEU A 86 -3.400 -3.358 -3.030 1.00 0.00 H new ATOM 0 HB3 LEU A 86 -2.044 -4.067 -2.177 1.00 0.00 H new ATOM 0 HG LEU A 86 -0.616 -3.676 -4.254 1.00 0.00 H new ATOM 0 HD11 LEU A 86 -1.479 -2.070 -5.940 1.00 0.00 H new ATOM 0 HD12 LEU A 86 -2.469 -3.548 -5.896 1.00 0.00 H new ATOM 0 HD13 LEU A 86 -3.059 -2.058 -5.121 1.00 0.00 H new ATOM 0 HD21 LEU A 86 -0.383 -1.235 -3.844 1.00 0.00 H new ATOM 0 HD22 LEU A 86 -1.953 -1.228 -3.006 1.00 0.00 H new ATOM 0 HD23 LEU A 86 -0.579 -2.125 -2.316 1.00 0.00 H new ATOM 1311 N ARG A 87 -1.165 -6.755 -2.809 1.00 0.00 N ATOM 1312 CA ARG A 87 0.038 -7.584 -2.728 1.00 0.00 C ATOM 1313 C ARG A 87 -0.184 -8.932 -3.393 1.00 0.00 C ATOM 1314 O ARG A 87 0.770 -9.643 -3.705 1.00 0.00 O ATOM 1315 CB ARG A 87 0.457 -7.764 -1.246 1.00 0.00 C ATOM 1316 CG ARG A 87 1.789 -7.056 -0.984 1.00 0.00 C ATOM 1317 CD ARG A 87 2.927 -7.876 -1.616 1.00 0.00 C ATOM 1318 NE ARG A 87 4.004 -6.996 -2.039 1.00 0.00 N ATOM 1319 CZ ARG A 87 5.201 -7.477 -2.346 1.00 0.00 C ATOM 1320 NH1 ARG A 87 5.428 -8.760 -2.266 1.00 0.00 N ATOM 1321 NH2 ARG A 87 6.150 -6.669 -2.735 1.00 0.00 N ATOM 0 H ARG A 87 -1.737 -6.754 -1.965 1.00 0.00 H new ATOM 0 HA ARG A 87 0.844 -7.080 -3.262 1.00 0.00 H new ATOM 0 HB2 ARG A 87 -0.314 -7.359 -0.591 1.00 0.00 H new ATOM 0 HB3 ARG A 87 0.548 -8.825 -1.012 1.00 0.00 H new ATOM 0 HG2 ARG A 87 1.770 -6.051 -1.406 1.00 0.00 H new ATOM 0 HG3 ARG A 87 1.953 -6.949 0.088 1.00 0.00 H new ATOM 0 HD2 ARG A 87 3.303 -8.604 -0.897 1.00 0.00 H new ATOM 0 HD3 ARG A 87 2.549 -8.438 -2.470 1.00 0.00 H new ATOM 0 HE ARG A 87 3.836 -5.992 -2.101 1.00 0.00 H new ATOM 0 HH11 ARG A 87 4.685 -9.392 -1.968 1.00 0.00 H new ATOM 0 HH12 ARG A 87 6.348 -9.131 -2.502 1.00 0.00 H new ATOM 0 HH21 ARG A 87 5.971 -5.667 -2.803 1.00 0.00 H new ATOM 0 HH22 ARG A 87 7.071 -7.040 -2.971 1.00 0.00 H new ATOM 1335 N ARG A 88 -1.445 -9.282 -3.605 1.00 0.00 N ATOM 1336 CA ARG A 88 -1.768 -10.551 -4.234 1.00 0.00 C ATOM 1337 C ARG A 88 -1.079 -10.646 -5.587 1.00 0.00 C ATOM 1338 O ARG A 88 -0.194 -11.476 -5.794 1.00 0.00 O ATOM 1339 CB ARG A 88 -3.283 -10.671 -4.408 1.00 0.00 C ATOM 1340 CG ARG A 88 -3.615 -11.982 -5.110 1.00 0.00 C ATOM 1341 CD ARG A 88 -5.127 -12.201 -5.085 1.00 0.00 C ATOM 1342 NE ARG A 88 -5.470 -13.410 -5.828 1.00 0.00 N ATOM 1343 CZ ARG A 88 -5.448 -14.605 -5.245 1.00 0.00 C ATOM 1344 NH1 ARG A 88 -5.112 -14.713 -3.989 1.00 0.00 N ATOM 1345 NH2 ARG A 88 -5.760 -15.671 -5.932 1.00 0.00 N ATOM 0 H ARG A 88 -2.252 -8.711 -3.353 1.00 0.00 H new ATOM 0 HA ARG A 88 -1.418 -11.366 -3.600 1.00 0.00 H new ATOM 0 HB2 ARG A 88 -3.775 -10.633 -3.436 1.00 0.00 H new ATOM 0 HB3 ARG A 88 -3.660 -9.830 -4.990 1.00 0.00 H new ATOM 0 HG2 ARG A 88 -3.257 -11.957 -6.139 1.00 0.00 H new ATOM 0 HG3 ARG A 88 -3.108 -12.811 -4.616 1.00 0.00 H new ATOM 0 HD2 ARG A 88 -5.473 -12.287 -4.055 1.00 0.00 H new ATOM 0 HD3 ARG A 88 -5.634 -11.340 -5.521 1.00 0.00 H new ATOM 0 HE ARG A 88 -5.731 -13.337 -6.811 1.00 0.00 H new ATOM 0 HH11 ARG A 88 -4.866 -13.880 -3.453 1.00 0.00 H new ATOM 0 HH12 ARG A 88 -5.095 -15.630 -3.543 1.00 0.00 H new ATOM 0 HH21 ARG A 88 -6.020 -15.586 -6.915 1.00 0.00 H new ATOM 0 HH22 ARG A 88 -5.743 -16.588 -5.486 1.00 0.00 H new