USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 287 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 11 CYS SG : rot -155:sc= -0.463 USER MOD Set 1.2: A 14 HIS : no HD1:sc= -0.276 K(o=-0.38,f=-3.4!) USER MOD Set 1.3: A 30 CYS SG : rot -49:sc= 0.914 USER MOD Set 1.4: A 33 CYS SG : rot 180:sc= -0.555 USER MOD Set 2.1: A 22 CYS SG : rot 20:sc= -1.36 USER MOD Set 2.2: A 39 HIS : no HE2:sc= -2.6! C(o=-4.8!,f=-7.4!) USER MOD Set 2.3: A 42 HIS : no HD1:sc= -0.799 K(o=-4.8,f=-6!) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 15 HIS : no HD1:sc= -0.177 X(o=-0.18,f=-0.026) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= 0.0173 X(o=0.017,f=0) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 HIS : no HD1:sc= -0.978 K(o=-0.98,f=-0.051) USER MOD Single : A 38 THR OG1 : rot 57:sc= 1.22 USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 81 N SER A 9 -4.643 -7.113 -3.361 1.00 0.00 N ATOM 82 CA SER A 9 -3.242 -7.025 -2.966 1.00 0.00 C ATOM 83 C SER A 9 -2.992 -5.774 -2.129 1.00 0.00 C ATOM 84 O SER A 9 -3.653 -4.750 -2.307 1.00 0.00 O ATOM 85 CB SER A 9 -2.342 -7.013 -4.203 1.00 0.00 C ATOM 86 OG SER A 9 -2.020 -8.331 -4.611 1.00 0.00 O ATOM 0 HA SER A 9 -3.004 -7.900 -2.361 1.00 0.00 H new ATOM 0 HB2 SER A 9 -2.844 -6.489 -5.017 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.427 -6.462 -3.986 1.00 0.00 H new ATOM 0 HG SER A 9 -1.446 -8.297 -5.404 1.00 0.00 H new ATOM 92 N LEU A 10 -2.031 -5.864 -1.215 1.00 0.00 N ATOM 93 CA LEU A 10 -1.691 -4.740 -0.349 1.00 0.00 C ATOM 94 C LEU A 10 -0.181 -4.633 -0.164 1.00 0.00 C ATOM 95 O LEU A 10 0.541 -5.624 -0.275 1.00 0.00 O ATOM 96 CB LEU A 10 -2.374 -4.895 1.011 1.00 0.00 C ATOM 97 CG LEU A 10 -3.896 -5.035 0.986 1.00 0.00 C ATOM 98 CD1 LEU A 10 -4.428 -5.325 2.381 1.00 0.00 C ATOM 99 CD2 LEU A 10 -4.538 -3.777 0.420 1.00 0.00 C ATOM 0 H LEU A 10 -1.474 -6.703 -1.055 1.00 0.00 H new ATOM 0 HA LEU A 10 -2.045 -3.826 -0.825 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.957 -5.771 1.507 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.119 -4.030 1.624 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.154 -5.873 0.339 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.513 -5.421 2.344 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -3.994 -6.254 2.750 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.159 -4.508 3.050 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.622 -3.895 0.410 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -4.272 -2.922 1.041 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -4.181 -3.612 -0.597 1.00 0.00 H new ATOM 111 N CYS A 11 0.290 -3.424 0.120 1.00 0.00 N ATOM 112 CA CYS A 11 1.714 -3.186 0.323 1.00 0.00 C ATOM 113 C CYS A 11 2.245 -4.020 1.485 1.00 0.00 C ATOM 114 O CYS A 11 1.644 -4.090 2.557 1.00 0.00 O ATOM 115 CB CYS A 11 1.972 -1.701 0.587 1.00 0.00 C ATOM 116 SG CYS A 11 3.666 -1.159 0.193 1.00 0.00 S ATOM 0 H CYS A 11 -0.294 -2.593 0.215 1.00 0.00 H new ATOM 0 HA CYS A 11 2.239 -3.484 -0.585 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.268 -1.111 0.001 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.769 -1.489 1.637 1.00 0.00 H new ATOM 0 HG CYS A 11 3.960 -0.107 0.897 1.00 0.00 H new ATOM 121 N PRO A 12 3.400 -4.667 1.270 1.00 0.00 N ATOM 122 CA PRO A 12 4.038 -5.507 2.287 1.00 0.00 C ATOM 123 C PRO A 12 4.599 -4.690 3.446 1.00 0.00 C ATOM 124 O PRO A 12 5.217 -5.235 4.360 1.00 0.00 O ATOM 125 CB PRO A 12 5.170 -6.196 1.521 1.00 0.00 C ATOM 126 CG PRO A 12 5.477 -5.274 0.391 1.00 0.00 C ATOM 127 CD PRO A 12 4.171 -4.629 0.016 1.00 0.00 C ATOM 0 HA PRO A 12 3.331 -6.200 2.744 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.043 -6.348 2.156 1.00 0.00 H new ATOM 0 HB3 PRO A 12 4.864 -7.178 1.159 1.00 0.00 H new ATOM 0 HG2 PRO A 12 6.211 -4.525 0.687 1.00 0.00 H new ATOM 0 HG3 PRO A 12 5.900 -5.819 -0.453 1.00 0.00 H new ATOM 0 HD2 PRO A 12 4.314 -3.608 -0.337 1.00 0.00 H new ATOM 0 HD3 PRO A 12 3.668 -5.175 -0.782 1.00 0.00 H new ATOM 135 N GLN A 13 4.381 -3.379 3.399 1.00 0.00 N ATOM 136 CA GLN A 13 4.866 -2.487 4.446 1.00 0.00 C ATOM 137 C GLN A 13 3.774 -1.516 4.883 1.00 0.00 C ATOM 138 O GLN A 13 3.672 -1.169 6.060 1.00 0.00 O ATOM 139 CB GLN A 13 6.090 -1.711 3.956 1.00 0.00 C ATOM 140 CG GLN A 13 6.717 -0.829 5.023 1.00 0.00 C ATOM 141 CD GLN A 13 7.994 -0.161 4.552 1.00 0.00 C ATOM 142 OE1 GLN A 13 8.637 -0.621 3.607 1.00 0.00 O ATOM 143 NE2 GLN A 13 8.369 0.931 5.208 1.00 0.00 N ATOM 0 H GLN A 13 3.872 -2.912 2.648 1.00 0.00 H new ATOM 0 HA GLN A 13 5.150 -3.095 5.305 1.00 0.00 H new ATOM 0 HB2 GLN A 13 6.837 -2.418 3.595 1.00 0.00 H new ATOM 0 HB3 GLN A 13 5.801 -1.091 3.107 1.00 0.00 H new ATOM 0 HG2 GLN A 13 6.001 -0.064 5.324 1.00 0.00 H new ATOM 0 HG3 GLN A 13 6.931 -1.430 5.907 1.00 0.00 H new ATOM 0 HE21 GLN A 13 7.806 1.278 5.985 1.00 0.00 H new ATOM 0 HE22 GLN A 13 9.220 1.423 4.935 1.00 0.00 H new ATOM 152 N HIS A 14 2.960 -1.080 3.927 1.00 0.00 N ATOM 153 CA HIS A 14 1.874 -0.149 4.213 1.00 0.00 C ATOM 154 C HIS A 14 0.519 -0.838 4.086 1.00 0.00 C ATOM 155 O HIS A 14 -0.508 -0.289 4.487 1.00 0.00 O ATOM 156 CB HIS A 14 1.941 1.051 3.267 1.00 0.00 C ATOM 157 CG HIS A 14 3.296 1.683 3.196 1.00 0.00 C ATOM 158 ND1 HIS A 14 4.171 1.473 2.151 1.00 0.00 N ATOM 159 CD2 HIS A 14 3.926 2.526 4.047 1.00 0.00 C ATOM 160 CE1 HIS A 14 5.280 2.158 2.363 1.00 0.00 C ATOM 161 NE2 HIS A 14 5.157 2.806 3.507 1.00 0.00 N ATOM 0 H HIS A 14 3.032 -1.356 2.948 1.00 0.00 H new ATOM 0 HA HIS A 14 1.988 0.200 5.239 1.00 0.00 H new ATOM 0 HB2 HIS A 14 1.645 0.732 2.268 1.00 0.00 H new ATOM 0 HB3 HIS A 14 1.217 1.799 3.590 1.00 0.00 H new ATOM 0 HD2 HIS A 14 3.533 2.908 4.978 1.00 0.00 H new ATOM 0 HE1 HIS A 14 6.141 2.184 1.712 1.00 0.00 H new ATOM 0 HE2 HIS A 14 5.862 3.415 3.922 1.00 0.00 H new ATOM 169 N HIS A 15 0.524 -2.043 3.526 1.00 0.00 N ATOM 170 CA HIS A 15 -0.706 -2.807 3.346 1.00 0.00 C ATOM 171 C HIS A 15 -1.790 -1.947 2.704 1.00 0.00 C ATOM 172 O HIS A 15 -2.976 -2.111 2.991 1.00 0.00 O ATOM 173 CB HIS A 15 -1.196 -3.348 4.689 1.00 0.00 C ATOM 174 CG HIS A 15 -0.574 -4.656 5.071 1.00 0.00 C ATOM 175 ND1 HIS A 15 -0.209 -4.966 6.364 1.00 0.00 N ATOM 176 CD2 HIS A 15 -0.253 -5.736 4.321 1.00 0.00 C ATOM 177 CE1 HIS A 15 0.311 -6.181 6.393 1.00 0.00 C ATOM 178 NE2 HIS A 15 0.295 -6.670 5.166 1.00 0.00 N ATOM 0 H HIS A 15 1.365 -2.512 3.189 1.00 0.00 H new ATOM 0 HA HIS A 15 -0.491 -3.645 2.682 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -0.984 -2.614 5.466 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -2.279 -3.468 4.650 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -0.400 -5.843 3.256 1.00 0.00 H new ATOM 0 HE1 HIS A 15 0.685 -6.688 7.270 1.00 0.00 H new ATOM 0 HE2 HIS A 15 0.634 -7.592 4.891 1.00 0.00 H new ATOM 186 N GLU A 16 -1.376 -1.031 1.835 1.00 0.00 N ATOM 187 CA GLU A 16 -2.313 -0.145 1.154 1.00 0.00 C ATOM 188 C GLU A 16 -2.607 -0.645 -0.257 1.00 0.00 C ATOM 189 O GLU A 16 -1.749 -1.241 -0.907 1.00 0.00 O ATOM 190 CB GLU A 16 -1.753 1.279 1.097 1.00 0.00 C ATOM 191 CG GLU A 16 -1.951 2.063 2.383 1.00 0.00 C ATOM 192 CD GLU A 16 -3.407 2.146 2.798 1.00 0.00 C ATOM 193 OE1 GLU A 16 -3.893 1.198 3.450 1.00 0.00 O ATOM 194 OE2 GLU A 16 -4.061 3.158 2.470 1.00 0.00 O ATOM 0 H GLU A 16 -0.398 -0.883 1.586 1.00 0.00 H new ATOM 0 HA GLU A 16 -3.245 -0.139 1.720 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -0.688 1.233 0.870 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -2.231 1.816 0.277 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -1.376 1.595 3.182 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -1.556 3.071 2.254 1.00 0.00 H new ATOM 201 N ALA A 17 -3.826 -0.397 -0.724 1.00 0.00 N ATOM 202 CA ALA A 17 -4.234 -0.820 -2.058 1.00 0.00 C ATOM 203 C ALA A 17 -3.128 -0.567 -3.076 1.00 0.00 C ATOM 204 O ALA A 17 -2.817 0.580 -3.400 1.00 0.00 O ATOM 205 CB ALA A 17 -5.510 -0.102 -2.473 1.00 0.00 C ATOM 0 H ALA A 17 -4.548 0.095 -0.198 1.00 0.00 H new ATOM 0 HA ALA A 17 -4.427 -1.892 -2.029 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -5.803 -0.428 -3.471 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -6.306 -0.337 -1.767 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -5.336 0.974 -2.479 1.00 0.00 H new ATOM 211 N LEU A 18 -2.535 -1.645 -3.578 1.00 0.00 N ATOM 212 CA LEU A 18 -1.461 -1.540 -4.560 1.00 0.00 C ATOM 213 C LEU A 18 -2.011 -1.154 -5.930 1.00 0.00 C ATOM 214 O LEU A 18 -2.803 -1.889 -6.521 1.00 0.00 O ATOM 215 CB LEU A 18 -0.701 -2.863 -4.658 1.00 0.00 C ATOM 216 CG LEU A 18 0.054 -3.298 -3.401 1.00 0.00 C ATOM 217 CD1 LEU A 18 0.764 -4.622 -3.636 1.00 0.00 C ATOM 218 CD2 LEU A 18 1.047 -2.226 -2.978 1.00 0.00 C ATOM 0 H LEU A 18 -2.780 -2.601 -3.321 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.776 -0.759 -4.230 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.410 -3.648 -4.921 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.012 -2.789 -5.479 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.668 -3.435 -2.596 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.296 -4.915 -2.731 1.00 0.00 H new ATOM 0 HD12 LEU A 18 0.031 -5.388 -3.891 1.00 0.00 H new ATOM 0 HD13 LEU A 18 1.475 -4.513 -4.455 1.00 0.00 H new ATOM 0 HD21 LEU A 18 1.575 -2.552 -2.082 1.00 0.00 H new ATOM 0 HD22 LEU A 18 1.764 -2.057 -3.781 1.00 0.00 H new ATOM 0 HD23 LEU A 18 0.514 -1.299 -2.767 1.00 0.00 H new ATOM 230 N SER A 19 -1.586 0.001 -6.429 1.00 0.00 N ATOM 231 CA SER A 19 -2.037 0.485 -7.729 1.00 0.00 C ATOM 232 C SER A 19 -0.850 0.868 -8.608 1.00 0.00 C ATOM 233 O SER A 19 -0.877 0.679 -9.825 1.00 0.00 O ATOM 234 CB SER A 19 -2.966 1.688 -7.554 1.00 0.00 C ATOM 235 OG SER A 19 -4.286 1.273 -7.246 1.00 0.00 O ATOM 0 H SER A 19 -0.930 0.620 -5.953 1.00 0.00 H new ATOM 0 HA SER A 19 -2.585 -0.320 -8.219 1.00 0.00 H new ATOM 0 HB2 SER A 19 -2.588 2.330 -6.758 1.00 0.00 H new ATOM 0 HB3 SER A 19 -2.972 2.283 -8.468 1.00 0.00 H new ATOM 0 HG SER A 19 -4.859 2.060 -7.137 1.00 0.00 H new ATOM 241 N LEU A 20 0.190 1.409 -7.984 1.00 0.00 N ATOM 242 CA LEU A 20 1.388 1.819 -8.708 1.00 0.00 C ATOM 243 C LEU A 20 2.432 0.707 -8.710 1.00 0.00 C ATOM 244 O LEU A 20 2.308 -0.275 -7.978 1.00 0.00 O ATOM 245 CB LEU A 20 1.977 3.085 -8.082 1.00 0.00 C ATOM 246 CG LEU A 20 1.148 4.360 -8.241 1.00 0.00 C ATOM 247 CD1 LEU A 20 1.724 5.481 -7.388 1.00 0.00 C ATOM 248 CD2 LEU A 20 1.086 4.778 -9.703 1.00 0.00 C ATOM 0 H LEU A 20 0.228 1.574 -6.978 1.00 0.00 H new ATOM 0 HA LEU A 20 1.105 2.028 -9.740 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.128 2.904 -7.018 1.00 0.00 H new ATOM 0 HB3 LEU A 20 2.961 3.258 -8.518 1.00 0.00 H new ATOM 0 HG LEU A 20 0.133 4.155 -7.899 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.121 6.380 -7.514 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.715 5.182 -6.340 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.749 5.685 -7.699 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.492 5.687 -9.797 1.00 0.00 H new ATOM 0 HD22 LEU A 20 2.095 4.964 -10.071 1.00 0.00 H new ATOM 0 HD23 LEU A 20 0.627 3.982 -10.290 1.00 0.00 H new ATOM 260 N PHE A 21 3.460 0.869 -9.535 1.00 0.00 N ATOM 261 CA PHE A 21 4.526 -0.121 -9.632 1.00 0.00 C ATOM 262 C PHE A 21 5.812 0.513 -10.154 1.00 0.00 C ATOM 263 O PHE A 21 5.851 1.036 -11.268 1.00 0.00 O ATOM 264 CB PHE A 21 4.102 -1.271 -10.548 1.00 0.00 C ATOM 265 CG PHE A 21 5.248 -2.128 -11.004 1.00 0.00 C ATOM 266 CD1 PHE A 21 6.055 -1.727 -12.058 1.00 0.00 C ATOM 267 CD2 PHE A 21 5.520 -3.335 -10.380 1.00 0.00 C ATOM 268 CE1 PHE A 21 7.109 -2.514 -12.479 1.00 0.00 C ATOM 269 CE2 PHE A 21 6.574 -4.126 -10.797 1.00 0.00 C ATOM 270 CZ PHE A 21 7.370 -3.714 -11.848 1.00 0.00 C ATOM 0 H PHE A 21 3.578 1.677 -10.147 1.00 0.00 H new ATOM 0 HA PHE A 21 4.715 -0.513 -8.633 1.00 0.00 H new ATOM 0 HB2 PHE A 21 3.378 -1.895 -10.023 1.00 0.00 H new ATOM 0 HB3 PHE A 21 3.595 -0.861 -11.422 1.00 0.00 H new ATOM 0 HD1 PHE A 21 5.857 -0.789 -12.555 1.00 0.00 H new ATOM 0 HD2 PHE A 21 4.901 -3.662 -9.558 1.00 0.00 H new ATOM 0 HE1 PHE A 21 7.729 -2.191 -13.302 1.00 0.00 H new ATOM 0 HE2 PHE A 21 6.775 -5.065 -10.302 1.00 0.00 H new ATOM 0 HZ PHE A 21 8.195 -4.329 -12.176 1.00 0.00 H new ATOM 280 N CYS A 22 6.862 0.463 -9.342 1.00 0.00 N ATOM 281 CA CYS A 22 8.150 1.032 -9.719 1.00 0.00 C ATOM 282 C CYS A 22 8.765 0.262 -10.884 1.00 0.00 C ATOM 283 O CYS A 22 8.683 -0.965 -10.943 1.00 0.00 O ATOM 284 CB CYS A 22 9.106 1.021 -8.524 1.00 0.00 C ATOM 285 SG CYS A 22 10.651 1.946 -8.800 1.00 0.00 S ATOM 0 H CYS A 22 6.846 0.033 -8.417 1.00 0.00 H new ATOM 0 HA CYS A 22 7.985 2.062 -10.034 1.00 0.00 H new ATOM 0 HB2 CYS A 22 8.593 1.441 -7.658 1.00 0.00 H new ATOM 0 HB3 CYS A 22 9.352 -0.012 -8.279 1.00 0.00 H new ATOM 0 HG CYS A 22 10.486 2.783 -9.781 1.00 0.00 H new ATOM 290 N TYR A 23 9.380 0.991 -11.808 1.00 0.00 N ATOM 291 CA TYR A 23 10.007 0.377 -12.973 1.00 0.00 C ATOM 292 C TYR A 23 11.428 -0.076 -12.651 1.00 0.00 C ATOM 293 O TYR A 23 11.735 -1.267 -12.692 1.00 0.00 O ATOM 294 CB TYR A 23 10.027 1.360 -14.145 1.00 0.00 C ATOM 295 CG TYR A 23 10.123 0.689 -15.496 1.00 0.00 C ATOM 296 CD1 TYR A 23 9.009 0.097 -16.080 1.00 0.00 C ATOM 297 CD2 TYR A 23 11.326 0.646 -16.189 1.00 0.00 C ATOM 298 CE1 TYR A 23 9.092 -0.518 -17.314 1.00 0.00 C ATOM 299 CE2 TYR A 23 11.418 0.034 -17.424 1.00 0.00 C ATOM 300 CZ TYR A 23 10.298 -0.546 -17.983 1.00 0.00 C ATOM 301 OH TYR A 23 10.385 -1.157 -19.212 1.00 0.00 O ATOM 0 H TYR A 23 9.458 2.007 -11.773 1.00 0.00 H new ATOM 0 HA TYR A 23 9.420 -0.498 -13.251 1.00 0.00 H new ATOM 0 HB2 TYR A 23 9.123 1.968 -14.114 1.00 0.00 H new ATOM 0 HB3 TYR A 23 10.872 2.039 -14.025 1.00 0.00 H new ATOM 0 HD1 TYR A 23 8.063 0.118 -15.560 1.00 0.00 H new ATOM 0 HD2 TYR A 23 12.205 1.099 -15.755 1.00 0.00 H new ATOM 0 HE1 TYR A 23 8.217 -0.975 -17.753 1.00 0.00 H new ATOM 0 HE2 TYR A 23 12.361 0.010 -17.949 1.00 0.00 H new ATOM 0 HH TYR A 23 11.303 -1.087 -19.548 1.00 0.00 H new ATOM 311 N GLU A 24 12.290 0.883 -12.329 1.00 0.00 N ATOM 312 CA GLU A 24 13.678 0.583 -12.000 1.00 0.00 C ATOM 313 C GLU A 24 13.764 -0.568 -11.002 1.00 0.00 C ATOM 314 O GLU A 24 14.529 -1.514 -11.194 1.00 0.00 O ATOM 315 CB GLU A 24 14.369 1.822 -11.427 1.00 0.00 C ATOM 316 CG GLU A 24 14.802 2.823 -12.485 1.00 0.00 C ATOM 317 CD GLU A 24 15.889 2.280 -13.391 1.00 0.00 C ATOM 318 OE1 GLU A 24 15.556 1.551 -14.349 1.00 0.00 O ATOM 319 OE2 GLU A 24 17.075 2.583 -13.142 1.00 0.00 O ATOM 0 H GLU A 24 12.052 1.874 -12.289 1.00 0.00 H new ATOM 0 HA GLU A 24 14.186 0.284 -12.917 1.00 0.00 H new ATOM 0 HB2 GLU A 24 13.692 2.314 -10.729 1.00 0.00 H new ATOM 0 HB3 GLU A 24 15.243 1.509 -10.856 1.00 0.00 H new ATOM 0 HG2 GLU A 24 13.939 3.105 -13.088 1.00 0.00 H new ATOM 0 HG3 GLU A 24 15.160 3.730 -11.997 1.00 0.00 H new ATOM 326 N ASP A 25 12.975 -0.480 -9.937 1.00 0.00 N ATOM 327 CA ASP A 25 12.961 -1.514 -8.909 1.00 0.00 C ATOM 328 C ASP A 25 12.292 -2.784 -9.425 1.00 0.00 C ATOM 329 O ASP A 25 12.745 -3.893 -9.143 1.00 0.00 O ATOM 330 CB ASP A 25 12.234 -1.011 -7.661 1.00 0.00 C ATOM 331 CG ASP A 25 12.844 0.262 -7.109 1.00 0.00 C ATOM 332 OD1 ASP A 25 14.047 0.496 -7.349 1.00 0.00 O ATOM 333 OD2 ASP A 25 12.120 1.025 -6.436 1.00 0.00 O ATOM 0 H ASP A 25 12.337 0.297 -9.763 1.00 0.00 H new ATOM 0 HA ASP A 25 13.993 -1.749 -8.650 1.00 0.00 H new ATOM 0 HB2 ASP A 25 11.186 -0.833 -7.902 1.00 0.00 H new ATOM 0 HB3 ASP A 25 12.258 -1.785 -6.893 1.00 0.00 H new ATOM 338 N GLN A 26 11.212 -2.614 -10.181 1.00 0.00 N ATOM 339 CA GLN A 26 10.481 -3.747 -10.734 1.00 0.00 C ATOM 340 C GLN A 26 9.659 -4.444 -9.654 1.00 0.00 C ATOM 341 O GLN A 26 9.622 -5.672 -9.586 1.00 0.00 O ATOM 342 CB GLN A 26 11.449 -4.742 -11.376 1.00 0.00 C ATOM 343 CG GLN A 26 10.841 -5.526 -12.528 1.00 0.00 C ATOM 344 CD GLN A 26 11.029 -4.838 -13.866 1.00 0.00 C ATOM 345 OE1 GLN A 26 12.002 -5.093 -14.577 1.00 0.00 O ATOM 346 NE2 GLN A 26 10.098 -3.959 -14.217 1.00 0.00 N ATOM 0 H GLN A 26 10.824 -1.702 -10.424 1.00 0.00 H new ATOM 0 HA GLN A 26 9.800 -3.370 -11.497 1.00 0.00 H new ATOM 0 HB2 GLN A 26 12.325 -4.203 -11.737 1.00 0.00 H new ATOM 0 HB3 GLN A 26 11.796 -5.441 -10.615 1.00 0.00 H new ATOM 0 HG2 GLN A 26 11.293 -6.517 -12.567 1.00 0.00 H new ATOM 0 HG3 GLN A 26 9.776 -5.669 -12.343 1.00 0.00 H new ATOM 0 HE21 GLN A 26 9.308 -3.778 -13.598 1.00 0.00 H new ATOM 0 HE22 GLN A 26 10.173 -3.465 -15.106 1.00 0.00 H new ATOM 355 N GLU A 27 9.003 -3.651 -8.813 1.00 0.00 N ATOM 356 CA GLU A 27 8.183 -4.194 -7.736 1.00 0.00 C ATOM 357 C GLU A 27 6.946 -3.330 -7.506 1.00 0.00 C ATOM 358 O GLU A 27 7.019 -2.102 -7.542 1.00 0.00 O ATOM 359 CB GLU A 27 8.998 -4.291 -6.444 1.00 0.00 C ATOM 360 CG GLU A 27 9.385 -2.941 -5.865 1.00 0.00 C ATOM 361 CD GLU A 27 10.487 -3.045 -4.829 1.00 0.00 C ATOM 362 OE1 GLU A 27 11.573 -3.560 -5.168 1.00 0.00 O ATOM 363 OE2 GLU A 27 10.264 -2.612 -3.679 1.00 0.00 O ATOM 0 H GLU A 27 9.023 -2.632 -8.856 1.00 0.00 H new ATOM 0 HA GLU A 27 7.859 -5.193 -8.029 1.00 0.00 H new ATOM 0 HB2 GLU A 27 8.422 -4.843 -5.702 1.00 0.00 H new ATOM 0 HB3 GLU A 27 9.903 -4.867 -6.638 1.00 0.00 H new ATOM 0 HG2 GLU A 27 9.710 -2.284 -6.671 1.00 0.00 H new ATOM 0 HG3 GLU A 27 8.508 -2.479 -5.412 1.00 0.00 H new ATOM 370 N ALA A 28 5.812 -3.981 -7.269 1.00 0.00 N ATOM 371 CA ALA A 28 4.560 -3.274 -7.032 1.00 0.00 C ATOM 372 C ALA A 28 4.669 -2.358 -5.817 1.00 0.00 C ATOM 373 O ALA A 28 5.305 -2.704 -4.822 1.00 0.00 O ATOM 374 CB ALA A 28 3.421 -4.265 -6.848 1.00 0.00 C ATOM 0 H ALA A 28 5.735 -4.998 -7.236 1.00 0.00 H new ATOM 0 HA ALA A 28 4.350 -2.655 -7.904 1.00 0.00 H new ATOM 0 HB1 ALA A 28 2.492 -3.723 -6.672 1.00 0.00 H new ATOM 0 HB2 ALA A 28 3.321 -4.875 -7.746 1.00 0.00 H new ATOM 0 HB3 ALA A 28 3.633 -4.909 -5.994 1.00 0.00 H new ATOM 380 N VAL A 29 4.043 -1.189 -5.906 1.00 0.00 N ATOM 381 CA VAL A 29 4.069 -0.223 -4.813 1.00 0.00 C ATOM 382 C VAL A 29 2.703 0.423 -4.618 1.00 0.00 C ATOM 383 O VAL A 29 1.803 0.260 -5.443 1.00 0.00 O ATOM 384 CB VAL A 29 5.116 0.879 -5.063 1.00 0.00 C ATOM 385 CG1 VAL A 29 6.511 0.280 -5.158 1.00 0.00 C ATOM 386 CG2 VAL A 29 4.775 1.660 -6.324 1.00 0.00 C ATOM 0 H VAL A 29 3.512 -0.888 -6.723 1.00 0.00 H new ATOM 0 HA VAL A 29 4.339 -0.772 -3.911 1.00 0.00 H new ATOM 0 HB VAL A 29 5.101 1.569 -4.219 1.00 0.00 H new ATOM 0 HG11 VAL A 29 7.237 1.074 -5.335 1.00 0.00 H new ATOM 0 HG12 VAL A 29 6.752 -0.231 -4.226 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.545 -0.433 -5.982 1.00 0.00 H new ATOM 0 HG21 VAL A 29 5.525 2.435 -6.486 1.00 0.00 H new ATOM 0 HG22 VAL A 29 4.762 0.983 -7.179 1.00 0.00 H new ATOM 0 HG23 VAL A 29 3.794 2.122 -6.212 1.00 0.00 H new ATOM 396 N CYS A 30 2.553 1.158 -3.522 1.00 0.00 N ATOM 397 CA CYS A 30 1.296 1.830 -3.217 1.00 0.00 C ATOM 398 C CYS A 30 1.426 3.339 -3.405 1.00 0.00 C ATOM 399 O CYS A 30 2.525 3.859 -3.599 1.00 0.00 O ATOM 400 CB CYS A 30 0.862 1.520 -1.783 1.00 0.00 C ATOM 401 SG CYS A 30 1.894 2.310 -0.506 1.00 0.00 S ATOM 0 H CYS A 30 3.287 1.304 -2.829 1.00 0.00 H new ATOM 0 HA CYS A 30 0.538 1.459 -3.907 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.171 1.841 -1.650 1.00 0.00 H new ATOM 0 HB3 CYS A 30 0.882 0.440 -1.634 1.00 0.00 H new ATOM 0 HG CYS A 30 3.149 2.091 -0.766 1.00 0.00 H new ATOM 406 N LEU A 31 0.297 4.036 -3.347 1.00 0.00 N ATOM 407 CA LEU A 31 0.283 5.486 -3.510 1.00 0.00 C ATOM 408 C LEU A 31 1.374 6.139 -2.667 1.00 0.00 C ATOM 409 O LEU A 31 2.319 6.722 -3.200 1.00 0.00 O ATOM 410 CB LEU A 31 -1.084 6.050 -3.122 1.00 0.00 C ATOM 411 CG LEU A 31 -2.104 6.178 -4.255 1.00 0.00 C ATOM 412 CD1 LEU A 31 -1.606 7.150 -5.313 1.00 0.00 C ATOM 413 CD2 LEU A 31 -2.391 4.817 -4.870 1.00 0.00 C ATOM 0 H LEU A 31 -0.621 3.621 -3.188 1.00 0.00 H new ATOM 0 HA LEU A 31 0.477 5.711 -4.559 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -1.510 5.414 -2.346 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -0.936 7.035 -2.680 1.00 0.00 H new ATOM 0 HG LEU A 31 -3.033 6.569 -3.840 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -2.344 7.229 -6.111 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -1.453 8.131 -4.863 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -0.664 6.788 -5.725 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -3.119 4.927 -5.674 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -1.468 4.397 -5.270 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -2.792 4.150 -4.107 1.00 0.00 H new ATOM 425 N ILE A 32 1.237 6.036 -1.349 1.00 0.00 N ATOM 426 CA ILE A 32 2.212 6.614 -0.433 1.00 0.00 C ATOM 427 C ILE A 32 3.637 6.337 -0.900 1.00 0.00 C ATOM 428 O ILE A 32 4.433 7.259 -1.080 1.00 0.00 O ATOM 429 CB ILE A 32 2.036 6.065 0.996 1.00 0.00 C ATOM 430 CG1 ILE A 32 0.644 6.409 1.530 1.00 0.00 C ATOM 431 CG2 ILE A 32 3.114 6.622 1.913 1.00 0.00 C ATOM 432 CD1 ILE A 32 -0.397 5.355 1.225 1.00 0.00 C ATOM 0 H ILE A 32 0.460 5.558 -0.892 1.00 0.00 H new ATOM 0 HA ILE A 32 2.038 7.690 -0.424 1.00 0.00 H new ATOM 0 HB ILE A 32 2.135 4.980 0.968 1.00 0.00 H new ATOM 0 HG12 ILE A 32 0.702 6.549 2.609 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.324 7.359 1.102 1.00 0.00 H new ATOM 0 HG21 ILE A 32 2.977 6.225 2.919 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.096 6.331 1.539 1.00 0.00 H new ATOM 0 HG23 ILE A 32 3.043 7.709 1.939 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -1.359 5.665 1.633 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -0.484 5.231 0.146 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -0.100 4.409 1.676 1.00 0.00 H new ATOM 444 N CYS A 33 3.952 5.061 -1.096 1.00 0.00 N ATOM 445 CA CYS A 33 5.280 4.661 -1.544 1.00 0.00 C ATOM 446 C CYS A 33 5.807 5.619 -2.608 1.00 0.00 C ATOM 447 O CYS A 33 6.941 6.091 -2.527 1.00 0.00 O ATOM 448 CB CYS A 33 5.247 3.235 -2.098 1.00 0.00 C ATOM 449 SG CYS A 33 5.563 1.946 -0.850 1.00 0.00 S ATOM 0 H CYS A 33 3.305 4.286 -0.951 1.00 0.00 H new ATOM 0 HA CYS A 33 5.951 4.695 -0.685 1.00 0.00 H new ATOM 0 HB2 CYS A 33 4.272 3.055 -2.552 1.00 0.00 H new ATOM 0 HB3 CYS A 33 5.989 3.147 -2.891 1.00 0.00 H new ATOM 0 HG CYS A 33 5.512 0.775 -1.413 1.00 0.00 H new ATOM 454 N ALA A 34 4.975 5.903 -3.605 1.00 0.00 N ATOM 455 CA ALA A 34 5.355 6.807 -4.684 1.00 0.00 C ATOM 456 C ALA A 34 5.632 8.209 -4.153 1.00 0.00 C ATOM 457 O ALA A 34 6.586 8.865 -4.574 1.00 0.00 O ATOM 458 CB ALA A 34 4.266 6.848 -5.746 1.00 0.00 C ATOM 0 H ALA A 34 4.033 5.520 -3.688 1.00 0.00 H new ATOM 0 HA ALA A 34 6.273 6.430 -5.135 1.00 0.00 H new ATOM 0 HB1 ALA A 34 4.563 7.527 -6.546 1.00 0.00 H new ATOM 0 HB2 ALA A 34 4.119 5.848 -6.155 1.00 0.00 H new ATOM 0 HB3 ALA A 34 3.335 7.198 -5.300 1.00 0.00 H new ATOM 464 N ILE A 35 4.794 8.663 -3.228 1.00 0.00 N ATOM 465 CA ILE A 35 4.950 9.988 -2.641 1.00 0.00 C ATOM 466 C ILE A 35 5.649 9.911 -1.288 1.00 0.00 C ATOM 467 O ILE A 35 5.258 10.586 -0.336 1.00 0.00 O ATOM 468 CB ILE A 35 3.590 10.689 -2.464 1.00 0.00 C ATOM 469 CG1 ILE A 35 2.686 9.871 -1.539 1.00 0.00 C ATOM 470 CG2 ILE A 35 2.923 10.900 -3.815 1.00 0.00 C ATOM 471 CD1 ILE A 35 1.536 10.665 -0.960 1.00 0.00 C ATOM 0 H ILE A 35 4.000 8.133 -2.869 1.00 0.00 H new ATOM 0 HA ILE A 35 5.562 10.569 -3.331 1.00 0.00 H new ATOM 0 HB ILE A 35 3.758 11.664 -2.007 1.00 0.00 H new ATOM 0 HG12 ILE A 35 2.287 9.021 -2.093 1.00 0.00 H new ATOM 0 HG13 ILE A 35 3.285 9.467 -0.723 1.00 0.00 H new ATOM 0 HG21 ILE A 35 1.963 11.396 -3.673 1.00 0.00 H new ATOM 0 HG22 ILE A 35 3.563 11.520 -4.444 1.00 0.00 H new ATOM 0 HG23 ILE A 35 2.765 9.935 -4.297 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.938 10.021 -0.315 1.00 0.00 H new ATOM 0 HD12 ILE A 35 1.927 11.500 -0.378 1.00 0.00 H new ATOM 0 HD13 ILE A 35 0.913 11.047 -1.769 1.00 0.00 H new ATOM 483 N SER A 36 6.687 9.084 -1.211 1.00 0.00 N ATOM 484 CA SER A 36 7.440 8.916 0.026 1.00 0.00 C ATOM 485 C SER A 36 8.937 9.065 -0.225 1.00 0.00 C ATOM 486 O SER A 36 9.753 8.365 0.376 1.00 0.00 O ATOM 487 CB SER A 36 7.149 7.547 0.644 1.00 0.00 C ATOM 488 OG SER A 36 7.294 7.582 2.053 1.00 0.00 O ATOM 0 H SER A 36 7.025 8.520 -1.991 1.00 0.00 H new ATOM 0 HA SER A 36 7.126 9.694 0.721 1.00 0.00 H new ATOM 0 HB2 SER A 36 6.136 7.237 0.387 1.00 0.00 H new ATOM 0 HB3 SER A 36 7.826 6.804 0.224 1.00 0.00 H new ATOM 0 HG SER A 36 7.101 6.696 2.424 1.00 0.00 H new ATOM 494 N HIS A 37 9.292 9.983 -1.118 1.00 0.00 N ATOM 495 CA HIS A 37 10.692 10.226 -1.450 1.00 0.00 C ATOM 496 C HIS A 37 11.455 8.912 -1.584 1.00 0.00 C ATOM 497 O HIS A 37 12.663 8.855 -1.352 1.00 0.00 O ATOM 498 CB HIS A 37 11.347 11.103 -0.382 1.00 0.00 C ATOM 499 CG HIS A 37 12.544 11.855 -0.876 1.00 0.00 C ATOM 500 ND1 HIS A 37 12.523 13.206 -1.150 1.00 0.00 N ATOM 501 CD2 HIS A 37 13.803 11.438 -1.143 1.00 0.00 C ATOM 502 CE1 HIS A 37 13.717 13.588 -1.566 1.00 0.00 C ATOM 503 NE2 HIS A 37 14.513 12.533 -1.570 1.00 0.00 N ATOM 0 H HIS A 37 8.630 10.571 -1.625 1.00 0.00 H new ATOM 0 HA HIS A 37 10.727 10.745 -2.408 1.00 0.00 H new ATOM 0 HB2 HIS A 37 10.611 11.814 -0.006 1.00 0.00 H new ATOM 0 HB3 HIS A 37 11.644 10.476 0.459 1.00 0.00 H new ATOM 0 HD2 HIS A 37 14.180 10.431 -1.040 1.00 0.00 H new ATOM 0 HE1 HIS A 37 13.995 14.591 -1.854 1.00 0.00 H new ATOM 0 HE2 HIS A 37 15.495 12.532 -1.845 1.00 0.00 H new ATOM 511 N THR A 38 10.741 7.855 -1.960 1.00 0.00 N ATOM 512 CA THR A 38 11.350 6.541 -2.123 1.00 0.00 C ATOM 513 C THR A 38 11.437 6.154 -3.595 1.00 0.00 C ATOM 514 O THR A 38 12.528 5.948 -4.130 1.00 0.00 O ATOM 515 CB THR A 38 10.559 5.457 -1.366 1.00 0.00 C ATOM 516 OG1 THR A 38 10.520 5.766 0.032 1.00 0.00 O ATOM 517 CG2 THR A 38 11.186 4.087 -1.570 1.00 0.00 C ATOM 0 H THR A 38 9.741 7.884 -2.157 1.00 0.00 H new ATOM 0 HA THR A 38 12.355 6.605 -1.706 1.00 0.00 H new ATOM 0 HB THR A 38 9.544 5.436 -1.762 1.00 0.00 H new ATOM 0 HG1 THR A 38 10.126 6.654 0.160 1.00 0.00 H new ATOM 0 HG21 THR A 38 10.610 3.339 -1.026 1.00 0.00 H new ATOM 0 HG22 THR A 38 11.188 3.842 -2.632 1.00 0.00 H new ATOM 0 HG23 THR A 38 12.211 4.097 -1.198 1.00 0.00 H new ATOM 525 N HIS A 39 10.283 6.057 -4.247 1.00 0.00 N ATOM 526 CA HIS A 39 10.229 5.696 -5.659 1.00 0.00 C ATOM 527 C HIS A 39 9.975 6.926 -6.525 1.00 0.00 C ATOM 528 O HIS A 39 10.188 6.899 -7.737 1.00 0.00 O ATOM 529 CB HIS A 39 9.138 4.653 -5.900 1.00 0.00 C ATOM 530 CG HIS A 39 9.342 3.383 -5.132 1.00 0.00 C ATOM 531 ND1 HIS A 39 10.312 2.457 -5.454 1.00 0.00 N ATOM 532 CD2 HIS A 39 8.696 2.889 -4.050 1.00 0.00 C ATOM 533 CE1 HIS A 39 10.253 1.447 -4.605 1.00 0.00 C ATOM 534 NE2 HIS A 39 9.281 1.685 -3.742 1.00 0.00 N ATOM 0 H HIS A 39 9.372 6.224 -3.820 1.00 0.00 H new ATOM 0 HA HIS A 39 11.194 5.271 -5.937 1.00 0.00 H new ATOM 0 HB2 HIS A 39 8.172 5.080 -5.629 1.00 0.00 H new ATOM 0 HB3 HIS A 39 9.097 4.422 -6.964 1.00 0.00 H new ATOM 0 HD1 HIS A 39 10.972 2.539 -6.227 1.00 0.00 H new ATOM 0 HD2 HIS A 39 7.874 3.355 -3.527 1.00 0.00 H new ATOM 0 HE1 HIS A 39 10.890 0.575 -4.614 1.00 0.00 H new ATOM 542 N ARG A 40 9.517 8.003 -5.895 1.00 0.00 N ATOM 543 CA ARG A 40 9.231 9.242 -6.608 1.00 0.00 C ATOM 544 C ARG A 40 10.268 9.492 -7.699 1.00 0.00 C ATOM 545 O ARG A 40 9.921 9.743 -8.853 1.00 0.00 O ATOM 546 CB ARG A 40 9.204 10.421 -5.634 1.00 0.00 C ATOM 547 CG ARG A 40 8.761 11.728 -6.273 1.00 0.00 C ATOM 548 CD ARG A 40 7.255 11.911 -6.180 1.00 0.00 C ATOM 549 NE ARG A 40 6.767 12.920 -7.116 1.00 0.00 N ATOM 550 CZ ARG A 40 6.465 12.661 -8.384 1.00 0.00 C ATOM 551 NH1 ARG A 40 6.599 11.433 -8.863 1.00 0.00 N ATOM 552 NH2 ARG A 40 6.027 13.633 -9.174 1.00 0.00 N ATOM 0 H ARG A 40 9.336 8.042 -4.892 1.00 0.00 H new ATOM 0 HA ARG A 40 8.252 9.145 -7.077 1.00 0.00 H new ATOM 0 HB2 ARG A 40 8.533 10.184 -4.808 1.00 0.00 H new ATOM 0 HB3 ARG A 40 10.199 10.553 -5.209 1.00 0.00 H new ATOM 0 HG2 ARG A 40 9.261 12.562 -5.781 1.00 0.00 H new ATOM 0 HG3 ARG A 40 9.067 11.745 -7.319 1.00 0.00 H new ATOM 0 HD2 ARG A 40 6.761 10.960 -6.382 1.00 0.00 H new ATOM 0 HD3 ARG A 40 6.987 12.200 -5.164 1.00 0.00 H new ATOM 0 HE ARG A 40 6.652 13.876 -6.778 1.00 0.00 H new ATOM 0 HH11 ARG A 40 6.935 10.683 -8.258 1.00 0.00 H new ATOM 0 HH12 ARG A 40 6.366 11.237 -9.837 1.00 0.00 H new ATOM 0 HH21 ARG A 40 5.922 14.579 -8.808 1.00 0.00 H new ATOM 0 HH22 ARG A 40 5.795 13.434 -10.147 1.00 0.00 H new ATOM 566 N ALA A 41 11.541 9.424 -7.325 1.00 0.00 N ATOM 567 CA ALA A 41 12.628 9.642 -8.271 1.00 0.00 C ATOM 568 C ALA A 41 12.567 8.638 -9.418 1.00 0.00 C ATOM 569 O ALA A 41 12.760 8.995 -10.580 1.00 0.00 O ATOM 570 CB ALA A 41 13.971 9.555 -7.562 1.00 0.00 C ATOM 0 H ALA A 41 11.845 9.220 -6.373 1.00 0.00 H new ATOM 0 HA ALA A 41 12.516 10.642 -8.691 1.00 0.00 H new ATOM 0 HB1 ALA A 41 14.773 9.720 -8.281 1.00 0.00 H new ATOM 0 HB2 ALA A 41 14.021 10.315 -6.782 1.00 0.00 H new ATOM 0 HB3 ALA A 41 14.083 8.568 -7.114 1.00 0.00 H new ATOM 576 N HIS A 42 12.299 7.380 -9.083 1.00 0.00 N ATOM 577 CA HIS A 42 12.213 6.324 -10.086 1.00 0.00 C ATOM 578 C HIS A 42 11.034 6.560 -11.024 1.00 0.00 C ATOM 579 O HIS A 42 10.286 7.526 -10.868 1.00 0.00 O ATOM 580 CB HIS A 42 12.076 4.959 -9.409 1.00 0.00 C ATOM 581 CG HIS A 42 13.143 4.684 -8.394 1.00 0.00 C ATOM 582 ND1 HIS A 42 12.891 4.072 -7.185 1.00 0.00 N ATOM 583 CD2 HIS A 42 14.472 4.940 -8.415 1.00 0.00 C ATOM 584 CE1 HIS A 42 14.018 3.964 -6.505 1.00 0.00 C ATOM 585 NE2 HIS A 42 14.993 4.484 -7.229 1.00 0.00 N ATOM 0 H HIS A 42 12.138 7.067 -8.126 1.00 0.00 H new ATOM 0 HA HIS A 42 13.131 6.340 -10.674 1.00 0.00 H new ATOM 0 HB2 HIS A 42 11.101 4.899 -8.925 1.00 0.00 H new ATOM 0 HB3 HIS A 42 12.102 4.180 -10.171 1.00 0.00 H new ATOM 0 HD2 HIS A 42 15.020 5.414 -9.215 1.00 0.00 H new ATOM 0 HE1 HIS A 42 14.124 3.525 -5.524 1.00 0.00 H new ATOM 0 HE2 HIS A 42 15.973 4.538 -6.952 1.00 0.00 H new ATOM 593 N THR A 43 10.873 5.672 -12.000 1.00 0.00 N ATOM 594 CA THR A 43 9.787 5.785 -12.965 1.00 0.00 C ATOM 595 C THR A 43 8.615 4.888 -12.581 1.00 0.00 C ATOM 596 O THR A 43 8.483 3.772 -13.084 1.00 0.00 O ATOM 597 CB THR A 43 10.256 5.417 -14.385 1.00 0.00 C ATOM 598 OG1 THR A 43 11.459 6.126 -14.703 1.00 0.00 O ATOM 599 CG2 THR A 43 9.182 5.745 -15.412 1.00 0.00 C ATOM 0 H THR A 43 11.482 4.866 -12.143 1.00 0.00 H new ATOM 0 HA THR A 43 9.463 6.826 -12.956 1.00 0.00 H new ATOM 0 HB THR A 43 10.448 4.344 -14.413 1.00 0.00 H new ATOM 0 HG1 THR A 43 11.751 5.885 -15.607 1.00 0.00 H new ATOM 0 HG21 THR A 43 9.536 5.476 -16.407 1.00 0.00 H new ATOM 0 HG22 THR A 43 8.277 5.182 -15.185 1.00 0.00 H new ATOM 0 HG23 THR A 43 8.963 6.812 -15.381 1.00 0.00 H new ATOM 607 N VAL A 44 7.765 5.383 -11.687 1.00 0.00 N ATOM 608 CA VAL A 44 6.603 4.627 -11.237 1.00 0.00 C ATOM 609 C VAL A 44 5.541 4.549 -12.328 1.00 0.00 C ATOM 610 O VAL A 44 5.139 5.567 -12.892 1.00 0.00 O ATOM 611 CB VAL A 44 5.980 5.253 -9.974 1.00 0.00 C ATOM 612 CG1 VAL A 44 4.732 4.489 -9.559 1.00 0.00 C ATOM 613 CG2 VAL A 44 6.995 5.288 -8.842 1.00 0.00 C ATOM 0 H VAL A 44 7.860 6.305 -11.260 1.00 0.00 H new ATOM 0 HA VAL A 44 6.952 3.622 -11.001 1.00 0.00 H new ATOM 0 HB VAL A 44 5.689 6.278 -10.203 1.00 0.00 H new ATOM 0 HG11 VAL A 44 4.306 4.946 -8.666 1.00 0.00 H new ATOM 0 HG12 VAL A 44 4.001 4.521 -10.367 1.00 0.00 H new ATOM 0 HG13 VAL A 44 4.994 3.452 -9.347 1.00 0.00 H new ATOM 0 HG21 VAL A 44 6.539 5.733 -7.958 1.00 0.00 H new ATOM 0 HG22 VAL A 44 7.318 4.273 -8.612 1.00 0.00 H new ATOM 0 HG23 VAL A 44 7.857 5.883 -9.144 1.00 0.00 H new ATOM 623 N VAL A 45 5.090 3.333 -12.622 1.00 0.00 N ATOM 624 CA VAL A 45 4.074 3.122 -13.646 1.00 0.00 C ATOM 625 C VAL A 45 2.807 2.521 -13.046 1.00 0.00 C ATOM 626 O VAL A 45 2.853 1.694 -12.136 1.00 0.00 O ATOM 627 CB VAL A 45 4.588 2.197 -14.765 1.00 0.00 C ATOM 628 CG1 VAL A 45 5.783 2.822 -15.468 1.00 0.00 C ATOM 629 CG2 VAL A 45 4.946 0.829 -14.202 1.00 0.00 C ATOM 0 H VAL A 45 5.412 2.480 -12.165 1.00 0.00 H new ATOM 0 HA VAL A 45 3.844 4.099 -14.071 1.00 0.00 H new ATOM 0 HB VAL A 45 3.793 2.067 -15.499 1.00 0.00 H new ATOM 0 HG11 VAL A 45 6.132 2.154 -16.255 1.00 0.00 H new ATOM 0 HG12 VAL A 45 5.490 3.776 -15.905 1.00 0.00 H new ATOM 0 HG13 VAL A 45 6.585 2.984 -14.748 1.00 0.00 H new ATOM 0 HG21 VAL A 45 5.307 0.188 -15.006 1.00 0.00 H new ATOM 0 HG22 VAL A 45 5.725 0.939 -13.447 1.00 0.00 H new ATOM 0 HG23 VAL A 45 4.062 0.379 -13.749 1.00 0.00 H new ATOM 639 N PRO A 46 1.647 2.946 -13.568 1.00 0.00 N ATOM 640 CA PRO A 46 0.345 2.462 -13.101 1.00 0.00 C ATOM 641 C PRO A 46 0.096 1.006 -13.481 1.00 0.00 C ATOM 642 O PRO A 46 0.137 0.646 -14.658 1.00 0.00 O ATOM 643 CB PRO A 46 -0.652 3.378 -13.815 1.00 0.00 C ATOM 644 CG PRO A 46 0.065 3.838 -15.037 1.00 0.00 C ATOM 645 CD PRO A 46 1.517 3.930 -14.656 1.00 0.00 C ATOM 0 HA PRO A 46 0.267 2.489 -12.014 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -1.567 2.844 -14.070 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -0.939 4.219 -13.184 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -0.079 3.138 -15.860 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -0.313 4.805 -15.370 1.00 0.00 H new ATOM 0 HD2 PRO A 46 2.169 3.689 -15.496 1.00 0.00 H new ATOM 0 HD3 PRO A 46 1.783 4.934 -14.324 1.00 0.00 H new ATOM 653 N LEU A 47 -0.162 0.173 -12.479 1.00 0.00 N ATOM 654 CA LEU A 47 -0.418 -1.244 -12.708 1.00 0.00 C ATOM 655 C LEU A 47 -1.768 -1.451 -13.387 1.00 0.00 C ATOM 656 O LEU A 47 -1.859 -2.114 -14.421 1.00 0.00 O ATOM 657 CB LEU A 47 -0.377 -2.011 -11.385 1.00 0.00 C ATOM 658 CG LEU A 47 1.006 -2.467 -10.916 1.00 0.00 C ATOM 659 CD1 LEU A 47 0.980 -2.810 -9.435 1.00 0.00 C ATOM 660 CD2 LEU A 47 1.480 -3.659 -11.734 1.00 0.00 C ATOM 0 H LEU A 47 -0.199 0.455 -11.499 1.00 0.00 H new ATOM 0 HA LEU A 47 0.362 -1.626 -13.367 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -0.812 -1.381 -10.609 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -1.015 -2.890 -11.478 1.00 0.00 H new ATOM 0 HG LEU A 47 1.709 -1.647 -11.066 1.00 0.00 H new ATOM 0 HD11 LEU A 47 1.972 -3.132 -9.119 1.00 0.00 H new ATOM 0 HD12 LEU A 47 0.685 -1.930 -8.863 1.00 0.00 H new ATOM 0 HD13 LEU A 47 0.265 -3.614 -9.260 1.00 0.00 H new ATOM 0 HD21 LEU A 47 2.465 -3.970 -11.387 1.00 0.00 H new ATOM 0 HD22 LEU A 47 0.777 -4.484 -11.616 1.00 0.00 H new ATOM 0 HD23 LEU A 47 1.538 -3.379 -12.786 1.00 0.00 H new